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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    6601
    5E6
    CHEMBL3903896
    ZINC000205245815    		 1 C22 H23 N7 InChI=1S/C22H23N7/c23-15-
    5-1-6-16(10-15)26-21-8-2-
    7-18(27-21)22-17-11-19(14
    -4-3-9-24-12-14)25-13-20(
    17)28-29-22/h2-4,7-9,11-1
    3,15-16H,1,5-6,10,23H2,(H
    ,26,27)(H,28,29)/t15-,16-
    /m0/s1;
    FWMVELRLCYRLLJ-HOTGVXAUSA-N    		 N[C@H]1CCC[C@@H](C1)Nc2cccc(n2)c3n[nH]c4
    cnc(cc34)c5cccnc5; N[CH]1CCC[CH](C1)Nc2c
    ccc(n2)c3n[nH]c4cnc(cc34)c5cccnc5; C1CCC
    (N)CC1Nc2cccc(n2)c5c4cc(c3cccnc3)ncc4nn5
    ; c1cc(nc(c1)NC2CCCC(C2)N)c3c4cc(ncc4[nH
    ]n3)c5cccnc5; c1cc(nc(c1)N[C@H]2CCC[C@@H
    ](C2)N)c3c4cc(ncc4[nH]n3)c5cccnc5    		 (1S,3S)-N-{6-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]pyridin-2-yl}cyclohexane-1,3-diamine
    6602
    5E7
    ZINC000219194105    		 3 C36 H49 N5 O7 S InChI=1S/C36H49N5O7S/c1-2
    3(2)21-38-36(46)33(25(4)4
    2)37-22-32(43)31(17-26-13
    -9-7-10-14-26)40-35(45)29
    -18-28(19-30(20-29)41(5)4
    9(6,47)48)34(44)39-24(3)2
    7-15-11-8-12-16-27/h7-16,
    18-20,23-25,31-33,37,42-4
    3H,17,21-22H2,1-6H3,(H,38
    ,46)(H,39,44)(H,40,45)/t2
    4-,25+,31+,32-,33+/m1/s1;
    ZIEVAMMZKBNDFB-AAZBAGLXSA-N    		 CC(C)CNC(=O)C(C(C)O)NCC(C(Cc1ccccc1)NC(=
    O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(C)c3
    ccccc3)O; CC(C)CNC(=O)[CH](NC[CH](O)[CH]
    (Cc1ccccc1)NC(=O)c2cc(cc(c2)C(=O)N[CH](C
    )c3ccccc3)N(C)[S](C)(=O)=O)[CH](C)O; CN(
    S(=O)(C)=O)c2cc(C(=O)NC(Cc1ccccc1)C(CNC(
    C(C)O)C(=O)NCC(C)C)O)cc(c2)C(=O)NC(C)c3c
    cccc3; C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)
    N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C
    @@H](CN[C@@H]([C@H](C)O)C(=O)NCC(C)C)O;
    CC(C)CNC(=O)[C@@H](NC[C@@H](O)[C@H](Cc1c
    cccc1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3c
    cccc3)N(C)[S](C)(=O)=O)[C@H](C)O    		 N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
    6603
    5E8    		 4 C21 H28 N2 O4 InChI=1S/C21H28N2O4/c1-3-
    27-19(24)10-9-18(14-17-11
    -12-22-21(17)26)23-20(25)
    15(2)13-16-7-5-4-6-8-16/h
    4-10,15,17-18H,3,11-14H2,
    1-2H3,(H,22,26)(H,23,25)/
    t15-,17-,18+/m0/s1;
    XDPDGHIMOBFVDD-RYQLBKOJSA-N    		 CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[
    C@@H](C)Cc2ccccc2; O=C1C(CCN1)CC(\C=C/C(
    OCC)=O)NC(=O)C(Cc2ccccc2)C; CCOC(=O)C=CC
    (CC1CCNC1=O)NC(=O)C(C)Cc2ccccc2; CCOC(=O
    )C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](C)Cc2c
    cccc2; CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=
    O)NC(=O)[C@@H](C)Cc2ccccc2    		 ethyl (2Z,4S)-4-{[(2S)-2-methyl-3-phenylpropanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
    6604
    5E9    		 1 C26 H36 F N3 O5 InChI=1S/C26H36FN3O5/c1-4
    -35-23(32)10-9-21(14-18-1
    1-12-29-25(18)33)30-26(34
    )19(15-22(31)24(28)16(2)3
    )13-17-5-7-20(27)8-6-17/h
    5-10,16,18-19,21,24H,4,11
    -15,28H2,1-3H3,(H,29,33)(
    H,30,34)/t18-,19+,21+,24-
    /m0/s1;
    XNNMMJDBDBVGGO-HSJYVMOXSA-N    		 CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[
    C@H](Cc2ccc(cc2)F)CC(=O)[C@H](C(C)C)N; C
    COC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](
    CC(=O)[CH](N)C(C)C)Cc2ccc(F)cc2; CCOC(=O
    )\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]
    (CC(=O)[C@@H](N)C(C)C)Cc2ccc(F)cc2; C(CC
    (C(N)C(C)C)=O)(Cc1ccc(cc1)F)C(NC(/C=C\C(
    =O)OCC)CC2CCNC2=O)=O; CCOC(=O)C=CC(CC1CC
    NC1=O)NC(=O)C(Cc2ccc(cc2)F)CC(=O)C(C(C)C
    )N    		 ethyl (2Z,4S)-4-{[(2R,5S)-5-amino-2-(4-fluorobenzyl)-6-methyl-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
    6605
    5EA
    CHEMBL485964
    ZINC000033246138    		 2 C20 H19 F3 I N5 O2 InChI=1S/C20H19F3IN5O2/c2
    1-14-3-2-13(18(17(14)23)2
    6-16-4-1-12(24)11-15(16)2
    2)19-27-28-20(31-19)25-5-
    6-29-7-9-30-10-8-29/h1-4,
    11,26H,5-10H2,(H,25,28);
    LZZYEMSEMRUPIM-UHFFFAOYSA-N    		 c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)c3nnc(o3)NC
    CN4CCOCC4; Ic1ccc(c(F)c1)Nc2c(F)c(F)ccc2
    c3nnc(o3)NCCN4CCOCC4; Fc1ccc(c(Nc2ccc(I)
    cc2F)c1F)c3oc(NCCN4CCOCC4)nn3    		 5-{3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]PHENYL}-N-(2-MORPHOLIN-4-YLETHYL)-1,3,4-OXADIAZOL-2-AMINE
    6606
    5EB    		 2 C26 H35 N3 O5 InChI=1S/C26H35N3O5/c1-2-
    34-24(31)13-11-21(17-20-1
    4-15-27-25(20)32)28-26(33
    )22(16-19-6-4-3-5-7-19)29
    -23(30)12-10-18-8-9-18/h3
    -7,11,13,18,20-22H,2,8-10
    ,12,14-17H2,1H3,(H,27,32)
    (H,28,33)(H,29,30)/t20-,2
    1+,22-/m0/s1;
    QRJJXRNUFIJDHO-BDTNDASRSA-N    		 CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH]
    (Cc2ccccc2)NC(=O)CCC3CC3; CCOC(=O)\C=C/[
    C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2cccc
    c2)NC(=O)CCC3CC3; C(Cc1ccccc1)(C(=O)NC(\
    C=C/C(=O)OCC)CC2C(NCC2)=O)NC(=O)CCC3CC3;
    CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)
    [C@H](Cc2ccccc2)NC(=O)CCC3CC3; CCOC(=O)C
    =CC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C
    CC3CC3    		 ethyl (2Z,4S)-4-{[N-(3-cyclopropylpropanoyl)-L-phenylalanyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
    6607
    5EC    		 1 C25 H35 N3 O5 InChI=1S/C25H35N3O5/c1-4-
    33-23(30)11-10-20(16-19-1
    2-13-26-24(19)31)27-25(32
    )21(28-22(29)14-17(2)3)15
    -18-8-6-5-7-9-18/h5-11,17
    ,19-21H,4,12-16H2,1-3H3,(
    H,26,31)(H,27,32)(H,28,29
    )/t19-,20+,21-/m0/s1;
    GTLUNMWXGUIRTC-HBMCJLEFSA-N    		 CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[
    C@H](Cc2ccccc2)NC(=O)CC(C)C; C(NC(CC(C)C
    )=O)(Cc1ccccc1)C(=O)NC(CC2CCNC2=O)[C@H]=
    [C@H]C(OCC)=O; CCOC(=O)C=C[CH](C[CH]1CCN
    C1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)CC(C)C;
    CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(Cc2ccccc
    2)NC(=O)CC(C)C; CCOC(=O)\C=C/[C@H](C[C@@
    H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C
    C(C)C    		 ethyl (2Z,4S)-4-{[N-(3-methylbutanoyl)-L-phenylalanyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
    6608
    5ED    		 1 C27 H36 N4 O6 InChI=1S/C27H36N4O6/c1-2-
    37-23(32)11-10-21(17-20-1
    3-15-28-24(20)33)30-25(34
    )22(16-19-6-4-3-5-7-19)31
    -27(36)26(35)29-14-12-18-
    8-9-18/h3-7,10-11,18,20-2
    2H,2,8-9,12-17H2,1H3,(H,2
    8,33)(H,29,35)(H,30,34)(H
    ,31,36)/t20-,21+,22-/m0/s
    1;
    HYAHTJFZAHAFHT-BDTNDASRSA-N    		 CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O
    )[C@H](Cc2ccccc2)NC(=O)C(=O)NCCC3CC3; CC
    OC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@
    H](Cc2ccccc2)NC(=O)C(=O)NCCC3CC3; N1CCC(
    C1=O)CC(NC(C(NC(C(=O)NCCC2CC2)=O)Cc3cccc
    c3)=O)C=[C@H]C(OCC)=O; CCOC(=O)C=CC(CC1C
    CNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C(=O)NCCC
    3CC3; CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=
    O)[CH](Cc2ccccc2)NC(=O)C(=O)NCCC3CC3    		 ethyl (2Z,4S)-4-[(N-{[(2-cyclopropylethyl)amino](oxo)acetyl}-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
    6609
    5EE
    DB07169
    ZINC000016051794    		 2 C14 H10 Cl2 N2 O3 S4 InChI=1S/C14H10Cl2N2O3S4/
    c15-9-4-3-8(6-10(9)16)7-1
    1-13(19)18(14(22)24-11)17
    -25(20,21)12-2-1-5-23-12/
    h1-6,11,17H,7H2/t11-/m1/s
    1;
    GAOOBYJHWAKZKU-LLVKDONJSA-N    		 c1cc(sc1)S(=O)(=O)NN2C(=O)C(SC2=S)Cc3ccc
    (c(c3)Cl)Cl; O=S(=O)(NN1C(=O)C(SC1=S)Cc2
    ccc(Cl)c(Cl)c2)c3sccc3; c1cc(sc1)S(=O)(=
    O)NN2C(=O)[C@H](SC2=S)Cc3ccc(c(c3)Cl)Cl;
    Clc1ccc(C[C@H]2SC(=S)N(N[S](=O)(=O)c3sc
    cc3)C2=O)cc1Cl; Clc1ccc(C[CH]2SC(=S)N(N[
    S](=O)(=O)c3sccc3)C2=O)cc1Cl    		 5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2-THIOPHENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE
    6610
    5EF
    ZINC000208946567    		 7 C17 H17 F3 N2 O5 S2 InChI=1S/C17H17F3N2O5S2/c
    18-12-13(19)17(28(24,25)8
    -7-23)15(14(20)16(12)29(2
    1,26)27)22-11-6-5-9-3-1-2
    -4-10(9)11/h1-4,11,22-23H
    ,5-8H2,(H2,21,26,27)/t11-
    /m0/s1;
    WMOJSIMFSAOOLP-NSHDSACASA-N    		 OCCS(=O)(c1c(c(c(S(=O)(=O)N)c(F)c1NC2CCc
    3c2cccc3)F)F)=O; c1ccc2c(c1)CCC2Nc3c(c(c
    (c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F; N[S]
    (=O)(=O)c1c(F)c(F)c(c(N[C@H]2CCc3ccccc23
    )c1F)[S](=O)(=O)CCO; N[S](=O)(=O)c1c(F)c
    (F)c(c(N[CH]2CCc3ccccc23)c1F)[S](=O)(=O)
    CCO; c1ccc2c(c1)CC[C@@H]2Nc3c(c(c(c(c3S(
    =O)(=O)CCO)F)F)S(=O)(=O)N)F    		 3-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
    6611
    5EG
    CHEMBL4589517
    ZINC000584905066    		 2 C17 H15 Cl2 N7 O3 InChI=1S/C17H15Cl2N7O3/c1
    8-11-5-7-12(8-6-11)20-17(
    28)23-22-16(27)9-26-15(21
    -24-25-26)10-29-14-4-2-1-
    3-13(14)19/h1-8H,9-10H2,(
    H,22,27)(H2,20,23,28);
    ZWKKYQAZABDTRS-UHFFFAOYSA-N    		 c1ccc(c(c1)OCc2nnnn2CC(=O)NNC(=O)Nc3ccc(
    cc3)Cl)Cl; Clc1ccc(NC(=O)NNC(=O)Cn2nnnc2
    COc3ccccc3Cl)cc1; C(=O)(Cn1nnnc1COc2cccc
    c2Cl)NNC(=O)Nc3ccc(cc3)Cl    		 2-({5-[(2-chlorophenoxy)methyl]-1H-tetrazol-1-yl}acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide
    6612
    5EH
    CHEMBL860
    ZINC000000001331    		 1 C19 H21 N O InChI=1S/C19H21NO/c1-20(2
    )13-7-11-17-16-9-4-3-8-15
    (16)14-21-19-12-6-5-10-18
    (17)19/h3-6,8-12H,7,13-14
    H2,1-2H3/b17-11+;
    ODQWQRRAPPTVAG-GZTJUZNOSA-N    		 CN(C)CCC=C1c2ccccc2COc3c1cccc3; CN(C)CCC
    =C1c2ccccc2COc3ccccc13; O3c1ccccc1/C(c2c
    (cccc2)C3)=C/CCN(C)C; CN(C)CC\C=C1/c2ccc
    cc2COc3ccccc13; CN(C)CC/C=C/1\c2ccccc2CO
    c3c1cccc3    		 (3E)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine
    6613
    5EI
    CHEMBL5202629    		 1 C22 H23 N O10 InChI=1S/C22H23NO10/c1-12
    -6-8-13(9-7-12)20(26)32-1
    8-17(25)16(11-24)31-22(30
    -2)19(18)33-21(27)14-4-3-
    5-15(10-14)23(28)29/h3-10
    ,16-19,22,24-25H,11H2,1-2
    H3/t16-,17+,18+,19+,22-/m
    1/s1;
    CHZMAUNHQDXHJQ-NOYKIMNZSA-N    		 Cc1ccc(cc1)C(=O)OC2C(C(OC(C2OC(=O)c3cccc
    (c3)[N+](=O)[O-])OC)CO)O; Cc1ccc(cc1)C(=
    O)O[C@H]2[C@H]([C@H](O[C@H]([C@H]2OC(=O)
    c3cccc(c3)[N+](=O)[O-])OC)CO)O; CO[C@@H]
    1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)c
    c2)[C@@H]1OC(=O)c3cccc(c3)[N+]([O-])=O;
    CO[CH]1O[CH](CO)[CH](O)[CH](OC(=O)c2ccc(
    C)cc2)[CH]1OC(=O)c3cccc(c3)[N+]([O-])=O;
    COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(
    =O)c1cccc(c1)[N+]([O-])=O    		 methyl 3-O-(4-methylbenzoyl)-2-O-(3-nitrobenzoyl)-beta-D-talopyranoside
    6614
    5EJ
    ZINC000584904771    		 0 C12 H19 N2 O8 P InChI=1S/C12H19N2O8P/c1-3
    -20-11-7(2)5-14(12(16)13-
    11)10-4-8(15)9(22-10)6-21
    -23(17,18)19/h5,8-10,15H,
    3-4,6H2,1-2H3,(H2,17,18,1
    9)/t8-,9+,10+/m0/s1;
    CNSVITKBNLMDOG-IVZWLZJFSA-N    		 CCOC1=NC(=O)N(C=C1C)[C@H]2C[C@@H]([C@H](
    O2)COP(=O)(O)O)O; CCOC1=NC(=O)N(C=C1C)C2
    CC(C(O2)COP(=O)(O)O)O; CCOC1=NC(=O)N(C=C
    1C)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O
    2; CCOC1=NC(=O)N(C=C1C)[CH]2C[CH](O)[CH]
    (CO[P](O)(O)=O)O2; C(OC=1C(=CN(C(=O)N=1)
    C2CC(C(COP(=O)(O)O)O2)O)C)C    		 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-ethoxy-5-methylpyrimidin-2(1H)-one
    6615
    5EK
    CHEMBL4586619
    ZINC000584904985    		 2 C24 H18 Cl2 N8 O2 InChI=1S/C24H18Cl2N8O2/c2
    5-18-6-2-1-5-17(18)23-29-
    31-32-34(23)14-22(35)28-3
    0-24(36)27-16-10-9-15-11-
    12-33(21(15)13-16)20-8-4-
    3-7-19(20)26/h1-13H,14H2,
    (H,28,35)(H2,27,30,36);
    WJGUKFYAVSWTRD-UHFFFAOYSA-N    		 C(=O)(Cn2nnnc2c1ccccc1Cl)NNC(=O)Nc3cc4c(
    cc3)ccn4c5ccccc5Cl; c1ccc(c(c1)c2nnnn2CC
    (=O)NNC(=O)Nc3ccc4ccn(c4c3)c5ccccc5Cl)Cl
    ; Clc1ccccc1n2ccc3ccc(NC(=O)NNC(=O)Cn4nn
    nc4c5ccccc5Cl)cc23    		 N-[1-(2-chlorophenyl)-1H-indol-6-yl]-2-{[5-(2-chlorophenyl)-1H-tetrazol-1-yl]acetyl}hydrazinecarboxamide
    6616
    5EL
    CHEMBL1738748
    ZINC000066166908    		 2 C28 H27 N3 O3 InChI=1S/C28H27N3O3/c32-2
    7(30-19-22-10-15-29-16-11
    -22)23-3-7-26(8-4-23)34-2
    5-5-1-21(2-6-25)9-14-28(3
    3)20-31-17-12-24(28)13-18
    -31/h1-8,10-11,15-16,24,3
    3H,12-13,17-20H2,(H,30,32
    )/t28-/m0/s1;
    FEOIBPWKGPFSTB-NDEPHWFRSA-N    		 c1cc(ccc1C#C[C@@]2(CN3CCC2CC3)O)Oc4ccc(c
    c4)C(=O)NCc5ccncc5; c1cc(ccc1C#CC2(CN3CC
    C2CC3)O)Oc4ccc(cc4)C(=O)NCc5ccncc5; O[C@
    ]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)N
    Cc5ccncc5)cc3; O=C(NCc1ccncc1)c5ccc(Oc4c
    cc(C#CC3(O)C2CCN(CC2)C3)cc4)cc5; O[C]1(C
    N2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5c
    cncc5)cc3    		 4-(4-{[(3S)-3-HYDROXY-1-AZABICYCLO[2.2.2]OCT-3-YL]ETHYNYL}PHENOXY)-N-(PYRIDIN-4-YLMETHYL)BENZAMIDE
    6617
    5EM
    ZINC000148660679    		 1 C22 H22 N4 O3 InChI=1S/C22H22N4O3/c1-22
    (2,24)19(21(28)26-29)25-2
    0(27)17-11-7-15(8-12-17)5
    -3-4-6-16-9-13-18(23)14-1
    0-16/h7-14,19,29H,23-24H2
    ,1-2H3,(H,25,27)(H,26,28)
    /t19-/m1/s1;
    VVHQDGBAFRDCKP-LJQANCHMSA-N    		 CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#C
    C#Cc2ccc(cc2)N)N; CC(C)(C(C(=O)NO)NC(=O)
    c1ccc(cc1)C#CC#Cc2ccc(cc2)N)N; c2c(C(NC(
    C(C)(N)C)C(=O)NO)=O)ccc(C#CC#Cc1ccc(cc1)
    N)c2; CC(C)(N)[CH](NC(=O)c1ccc(cc1)C#CC#
    Cc2ccc(N)cc2)C(=O)NO; CC(C)(N)[C@H](NC(=
    O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO    		 N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzamide
    6618
    5EN
    ZINC000199959540    		 1 C22 H19 F2 N3 O4 InChI=1S/C22H19F2N3O4/c1-
    22(30,21(23)24)18(20(29)2
    7-31)26-19(28)16-10-6-14(
    7-11-16)4-2-3-5-15-8-12-1
    7(25)13-9-15/h6-13,18,21,
    30-31H,25H2,1H3,(H,26,28)
    (H,27,29)/t18-,22+/m1/s1;
    HJOKUNVOXGDMLS-GCJKJVERSA-N    		 C[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(cc1)C#
    CC#Cc2ccc(N)cc2)C(=O)NO; C[C](O)(C(F)F)[
    CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(
    =O)NO; C[C@]([C@@H](C(=O)NO)NC(=O)c1ccc(
    cc1)C#CC#Cc2ccc(cc2)N)(C(F)F)O; c2cc(C#C
    C#Cc1ccc(N)cc1)ccc2C(NC(C(C(F)F)(O)C)C(=
    O)NO)=O; CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#
    CC#Cc2ccc(cc2)N)(C(F)F)O    		 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
    6619
    5EO
    CHEMBL1915516
    ZINC000073196382    		 1 C20 H28 N4 O4 S InChI=1S/C20H28N4O4S/c1-4
    -12-28-18-7-6-16(29(26,27
    )24-10-8-23(3)9-11-24)14-
    17(18)20-21-15(5-2)13-19(
    25)22-20/h6-7,13-14H,4-5,
    8-12H2,1-3H3,(H,21,22,25);
    AFKWCGKAOQNLTO-UHFFFAOYSA-N    		 CCCOc1ccc(cc1C2=NC(=CC(=O)N2)CC)S(=O)(=O
    )N3CCN(CC3)C; CCCOc1ccc(cc1C2=NC(=CC(=O)
    N2)CC)[S](=O)(=O)N3CCN(C)CC3; O=S(=O)(c2
    cc(C1=NC(=CC(=O)N1)CC)c(OCCC)cc2)N3CCN(C
    )CC3    		 6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
    6620
    5EP
    ZINC000199952856    		 2 C23 H23 N3 O3 InChI=1S/C23H23N3O3/c1-3-
    16(2)21(23(28)26-29)25-22
    (27)19-12-8-17(9-13-19)6-
    4-5-7-18-10-14-20(24)15-1
    1-18/h8-16,21,29H,3,24H2,
    1-2H3,(H,25,27)(H,26,28)/
    t16-,21-/m0/s1;
    VXAKHKNOBREFCR-KKSFZXQISA-N    		 CCC(C)C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2
    ccc(cc2)N; CC[C@H](C)[C@H](NC(=O)c1ccc(c
    c1)C#CC#Cc2ccc(N)cc2)C(=O)NO; c2c(C(NC(C
    (CC)C)C(=O)NO)=O)ccc(C#CC#Cc1ccc(cc1)N)c
    2; CC[CH](C)[CH](NC(=O)c1ccc(cc1)C#CC#Cc
    2ccc(N)cc2)C(=O)NO; CC[C@H](C)[C@@H](C(=
    O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N    		 N~2~-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-isoleucinamide
    6621
    5EQ
    ZINC000584904892    		 1 C12 H9 N O4 InChI=1S/C12H9NO4/c14-10(
    6-11(15)12(16)17)8-1-2-9-
    7(5-8)3-4-13-9/h1-6,13,15
    H,(H,16,17)/b11-6-;
    RXKHOPODWJSWRS-WDZFZDKYSA-N    		 OC(=O)\C(O)=C\C(=O)c1ccc2[nH]ccc2c1; c1c
    c2c(cc[nH]2)cc1C(=O)C=C(C(=O)O)O; c1cc2n
    ccc2cc1C([C@H]=C(C(=O)O)O)=O; OC(=O)C(O)
    =CC(=O)c1ccc2[nH]ccc2c1    		 (2Z)-2-hydroxy-4-(1H-indol-5-yl)-4-oxobut-2-enoic acid
    6622
    5ER
    CHEMBL449902
    ZINC000101511441    		 1 C12 H9 N O4 InChI=1S/C12H9NO4/c14-10(
    5-11(15)12(16)17)8-6-13-9
    -4-2-1-3-7(8)9/h1-6,13,15
    H,(H,16,17)/b11-5-;
    SELLASZPQWXBBE-WZUFQYTHSA-N    		 c1ccc2c(c1)c(c[nH]2)C(=O)/C=C(/C(=O)O)\O
    ; OC(=O)\C(O)=C\C(=O)c1c[nH]c2ccccc12; c
    2c(c1c(cccc1)n2)C([C@H]=C(C(O)=O)O)=O; O
    C(=O)C(O)=CC(=O)c1c[nH]c2ccccc12; c1ccc2
    c(c1)c(c[nH]2)C(=O)C=C(C(=O)O)O    		 (2Z)-2-hydroxy-4-(1H-indol-3-yl)-4-oxobut-2-enoic acid
    6623
    5ES
    ZINC000584904844    		 2 C26 H20 F N O2 InChI=1S/C26H20FNO2/c27-2
    1-8-10-22(11-9-21)28-23-3
    -1-2-18(16-23)17-26(19-4-
    12-24(29)13-5-19)20-6-14-
    25(30)15-7-20/h1-17,28-30
    H;
    PJUDSSOOWSZVCM-UHFFFAOYSA-N    		 Oc1ccc(cc1)C(=Cc2cccc(Nc3ccc(F)cc3)c2)c4
    ccc(O)cc4; Oc1ccc(cc1)/C(c2ccc(O)cc2)=C/
    c3cc(ccc3)Nc4ccc(cc4)F; c1cc(cc(c1)Nc2cc
    c(cc2)F)C=C(c3ccc(cc3)O)c4ccc(cc4)O    		 4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}ethene-1,1-diyl)diphenol
    6624
    5ET
    CHEMBL2332594
    ZINC000095592190    		 2 C16 H10 Cl2 O2 S InChI=1S/C16H10Cl2O2S/c17
    -13-7-9(19)1-3-11(13)15-5
    -6-16(21-15)12-4-2-10(20)
    8-14(12)18/h1-8,19-20H;
    VTUSJVDCYSEYNA-UHFFFAOYSA-N    		 c1(cc(c(cc1)c3sc(c2c(cc(cc2)O)Cl)cc3)Cl)
    O; c1cc(c(cc1O)Cl)c2ccc(s2)c3ccc(cc3Cl)O
    ; Oc1ccc(c(Cl)c1)c2sc(cc2)c3ccc(O)cc3Cl    		 4,4'-thiene-2,5-diylbis(3-chlorophenol)
    6625
    5EU
    CHEMBL2332577
    ZINC000095587488    		 2 C17 H12 Cl2 O2 S InChI=1S/C17H12Cl2O2S/c1-
    9-6-16(12-4-2-10(20)7-14(
    12)18)22-17(9)13-5-3-11(2
    1)8-15(13)19/h2-8,20-21H,
    1H3;
    SYKYEGTTWRENSH-UHFFFAOYSA-N    		 Oc3ccc(c2cc(c(c1c(cc(cc1)O)Cl)s2)C)c(Cl)
    c3; Cc1cc(sc1c2ccc(cc2Cl)O)c3ccc(cc3Cl)O
    ; Cc1cc(sc1c2ccc(O)cc2Cl)c3ccc(O)cc3Cl    		 4,4'-(3-methylthiene-2,5-diyl)bis(3-chlorophenol)
    6626
    5EV
    CHEMBL4577516
    ZINC000584904964    		 2 C26 H23 N5 O InChI=1S/C26H23N5O/c1-18-
    16-19-12-13-20(29-26-28-1
    5-14-25(27-2)30-26)17-23(
    19)31(18)22-10-6-7-11-24(
    22)32-21-8-4-3-5-9-21/h3-
    17H,1-2H3,(H2,27,28,29,30
    );
    VTOOSSZNUMLKNN-UHFFFAOYSA-N    		 Cc1cc2ccc(cc2n1c3ccccc3Oc4ccccc4)Nc5nccc
    (n5)NC; CNc1ccnc(Nc2ccc3cc(C)n(c4ccccc4O
    c5ccccc5)c3c2)n1; c25c(cc(Nc1nc(ccn1)NC)
    cc2)n(c3c(cccc3)Oc4ccccc4)c(c5)C    		 N~4~-methyl-N~2~-[2-methyl-1-(2-phenoxyphenyl)-1H-indol-6-yl]pyrimidine-2,4-diamine
    6627
    5EW
    CHEMBL4549878
    ZINC000584904937    		 2 C26 H24 Cl N7 O InChI=1S/C26H24ClN7O/c1-1
    5-8-10-33(4)25(35)23(15)1
    8-12-21(24(27)30-14-18)34
    -16(2)11-17-5-6-19(13-20(
    17)34)31-26-29-9-7-22(28-
    3)32-26/h5-14H,1-4H3,(H2,
    28,29,31,32);
    UFLRBTMJLDXXGQ-UHFFFAOYSA-N    		 Cc1cc2ccc(cc2n1c3cc(cnc3Cl)C4=C(C=CN(C4=
    O)C)C)Nc5nccc(n5)NC; c1(nc(ccn1)NC)Nc2cc
    5c(cc2)cc(C)n5c3c(ncc(c3)C=4C(=O)N(C=CC=
    4C)C)Cl; CNc1ccnc(Nc2ccc3cc(C)n(c4cc(cnc
    4Cl)C5=C(C)C=CN(C)C5=O)c3c2)n1    		 6'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)pyrimidin-2-yl]amino}-1H-indol-1-yl)-3,3'-bipyridin-2(1H)-one
    6628
    5EX    		 1 C27 H36 N4 O6 InChI=1S/C27H36N4O6/c1-2-
    37-23(32)12-11-21(16-20-1
    3-14-28-24(20)33)30-25(34
    )22(15-18-7-4-3-5-8-18)31
    -27(36)26(35)29-17-19-9-6
    -10-19/h3-5,7-8,11-12,19-
    22H,2,6,9-10,13-17H2,1H3,
    (H,28,33)(H,29,35)(H,30,3
    4)(H,31,36)/t20-,21+,22-/
    m0/s1;
    JXIYUFBHNQDFQS-BDTNDASRSA-N    		 CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[
    C@H](Cc2ccccc2)NC(=O)C(=O)NCC3CCC3; CCOC
    (=O)C=CC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC
    (=O)C(=O)NCC3CCC3; C1(CCC1)CNC(=O)C(NC(C
    c2ccccc2)C(NC(CC3CCNC3=O)[C@H]=[C@H]C(OC
    C)=O)=O)=O; CCOC(=O)\C=C/[C@H](C[C@@H]1C
    CNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(=O)
    NCC3CCC3; CCOC(=O)C=C[CH](C[CH]1CCNC1=O)
    NC(=O)[CH](Cc2ccccc2)NC(=O)C(=O)NCC3CCC3    		 ethyl (2Z,4S)-4-[(N-{[(cyclobutylmethyl)amino](oxo)acetyl}-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
    6629
    5EY
    ZINC000095920887    		 4 C22 H20 O7 InChI=1S/C22H20O7/c23-17-
    10-12-3-1-2-4-15(12)16(17
    )9-13-5-7-18-21(20(13)22(
    26)27)29-14(11-28-18)6-8-
    19(24)25/h1-5,7,9,14,17,2
    3H,6,8,10-11H2,(H,24,25)(
    H,26,27)/b16-9+/t14-,17-/
    m1/s1;
    XIXYPFWIBKASTA-CKJSUDJYSA-N    		 O[CH]1Cc2ccccc2C1=Cc3ccc4OC[CH](CCC(O)=O
    )Oc4c3C(O)=O; c1ccc\2c(c1)C[C@H](/C2=C/c
    3ccc4c(c3C(=O)O)O[C@@H](CO4)CCC(=O)O)O;
    O[C@@H]1Cc2ccccc2\C1=C/c3ccc4OC[C@@H](CC
    C(O)=O)Oc4c3C(O)=O; O=C(O)c1c(ccc2OCC(Oc
    12)CCC(=O)O)/C=C4\c3ccccc3CC4O; c1ccc2c(
    c1)CC(C2=Cc3ccc4c(c3C(=O)O)OC(CO4)CCC(=O
    )O)O    		 (3R)-3-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2R)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    6630
    5EZ
    CHEMBL2391618
    ZINC000095920662    		 1 C14 H15 Cl N2 O2 InChI=1S/C14H15ClN2O2/c15
    -12-6-11-10(2-4-17-14(11)
    18)5-13(12)19-8-9-1-3-16-
    7-9/h2,4-6,9,16H,1,3,7-8H
    2,(H,17,18)/t9-/m1/s1;
    RCMBOTAAIQVYEO-SECBINFHSA-N    		 c1c2c(cc(c1OC[C@@H]3CCNC3)Cl)C(=O)NC=C2;
    Clc1cc2C(=O)NC=Cc2cc1OC[C@@H]3CCNC3; c1
    c2c(cc(c1OCC3CCNC3)Cl)C(=O)NC=C2; O=C3NC
    =Cc2cc(OCC1CCNC1)c(Cl)cc23; Clc1cc2C(=O)
    NC=Cc2cc1OC[CH]3CCNC3    		 7-choro-6-[(3R)-pyrrolidin-3-ylmethoxy]isoquinolin-1(2H)-one
    6631
    5F0
    ZINC000001709620    		 0 C5 H9 N O4 InChI=1S/C5H9NO4/c1-10-5(
    9)3(6)2-4(7)8/h3H,2,6H2,1
    H3,(H,7,8)/t3-/m0/s1;
    SWWBMHIMADRNIK-VKHMYHEASA-N    		 COC(=O)C(CC(=O)O)N; COC(=O)[CH](N)CC(O)=
    O; COC(=O)[C@H](CC(=O)O)N; COC(=O)[C@@H]
    (N)CC(O)=O    		 (3~{S})-3-azanyl-4-methoxy-4-oxidanylidene-butanoic acid;
    1-methyl isoaspartic acid
    6632
    5F1
    DB07170
    ZINC000016051853    		 6 C10 H12 F N5 O2 InChI=1S/C10H12FN5O2/c11-
    2-6-5(17)1-7(18-6)16-4-15
    -8-9(12)13-3-14-10(8)16/h
    3-7,17H,1-2H2,(H2,12,13,1
    4)/t5-,6+,7+/m0/s1;
    QKUCDAPGYBWICH-RRKCRQDMSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3
    )CF)O)N; Nc1ncnc2n(cnc12)[CH]3C[CH](O)[C
    H](CF)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O3)CF
    )O)N; Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@
    @H](CF)O3; FCC3OC(n2cnc1c(ncnc12)N)CC3O    		 5'-FLUORO-2',5'-DIDEOXYADENOSINE
    6633
    5F2    		 1 C22 H29 N3 O5 InChI=1S/C22H29N3O5/c1-3-
    30-20(27)10-9-18(14-17-11
    -12-23-21(17)28)25-22(29)
    19(24-15(2)26)13-16-7-5-4
    -6-8-16/h4-10,17-19H,3,11
    -14H2,1-2H3,(H,23,28)(H,2
    4,26)(H,25,29)/t17-,18+,1
    9-/m0/s1;
    YYPCDXRHVHVVTA-OTWHNJEPSA-N    		 CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O
    )[C@H](Cc2ccccc2)NC(C)=O; CCOC(=O)C=C[C@
    H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2
    )NC(=O)C; CCOC(=O)C=C[CH](C[CH]1CCNC1=O)
    NC(=O)[CH](Cc2ccccc2)NC(C)=O; N2CCC(CC(/
    C=C\C(=O)OCC)NC(C(NC(C)=O)Cc1ccccc1)=O)C
    2=O; CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(Cc2
    ccccc2)NC(=O)C    		 ethyl (2Z,4S)-4-[(N-acetyl-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
    6634
    5F3
    CHEMBL3910343    		 4 C17 H12 N2 O2 InChI=1S/C17H12N2O2/c20-1
    7(21)16-10-14(12-1-5-18-6
    -2-12)9-15(11-16)13-3-7-1
    9-8-4-13/h1-11H,(H,20,21);
    NNTKTJCJOPINGZ-UHFFFAOYSA-N    		 C(=O)(O)c2cc(c1ccncc1)cc(c2)c3ccncc3; c1
    cnccc1c2cc(cc(c2)C(=O)O)c3ccncc3; OC(=O)
    c1cc(cc(c1)c2ccncc2)c3ccncc3    		 3,5-di(pyridin-4-yl)benzoic acid
    6635
    5F4
    CHEMBL1312860
    ZINC000001391017    		 2 C13 H10 Cl2 N2 O2 InChI=1S/C13H10Cl2N2O2/c1
    -16-13(19)10-5-7(6-17-10)
    12(18)11-8(14)3-2-4-9(11)
    15/h2-6,17H,1H3,(H,16,19);
    IMCVPHRDALQWTJ-UHFFFAOYSA-N    		 c1(cc(C(NC)=O)nc1)C(=O)c2c(cccc2Cl)Cl; C
    NC(=O)c1cc(c[nH]1)C(=O)c2c(cccc2Cl)Cl; C
    NC(=O)c1[nH]cc(c1)C(=O)c2c(Cl)cccc2Cl    		 4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide
    6636
    5F5
    CHEMBL3967375
    ZINC000004253950    		 2 C10 H7 N O2 S InChI=1S/C10H7NO2S/c12-10
    (13)8-3-1-2-7(6-8)9-11-4-
    5-14-9/h1-6H,(H,12,13);
    BLFSSABBFANDKK-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)O)c2nccs2; OC(=O)c1cccc(
    c1)c2sccn2; c2(c1sccn1)cccc(c2)C(O)=O    		 3-(1,3-thiazol-2-yl)benzoic acid
    6637
    5F6
    CHEMBL4446675    		 2 C16 H9 Cl2 N O InChI=1S/C16H9Cl2NO/c17-1
    2-4-1-5-13(18)15(12)16(20
    )11-6-7-14-10(9-11)3-2-8-
    19-14/h1-9H;
    LMXZTTBPURRZTL-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)C(=O)c2ccc3c(c2)cccn3)Cl;
    Clc1cccc(Cl)c1C(=O)c2ccc3ncccc3c2; c1(c
    ccc(c1C(c2ccc3c(c2)cccn3)=O)Cl)Cl    		 (2,6-dichlorophenyl)(quinolin-6-yl)methanone
    6638
    5F7
    CHEMBL4575148
    ZINC000584904787    		 2 C17 H14 Cl2 N2 O InChI=1S/C17H14Cl2N2O/c1-
    21(17-13(18)4-3-5-14(17)1
    9)11-6-7-15-12(10-11)16(2
    2-2)8-9-20-15/h3-10H,1-2H
    3;
    IQXIXPLQQDFASE-UHFFFAOYSA-N    		 c1cc(OC)c2c(n1)ccc(c2)N(c3c(Cl)cccc3Cl)C
    ; CN(c1ccc2c(c1)c(ccn2)OC)c3c(cccc3Cl)Cl
    ; COc1ccnc2ccc(cc12)N(C)c3c(Cl)cccc3Cl    		 N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine
    6639
    5F8
    CHEMBL3896367
    ZINC000002581037    		 5 C12 H9 N O2 InChI=1S/C12H9NO2/c14-12(
    15)10-4-1-3-9(7-10)11-5-2
    -6-13-8-11/h1-8H,(H,14,15
    );
    PXASTGBSGPFLFJ-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)O)c2cccnc2; OC(=O)c1cccc
    (c1)c2cccnc2    		 3-(pyridin-3-yl)benzoic acid
    6640
    5F9    		 4 C41 H74 N7 O17 P3 S InChI=1S/C41H74N7O17P3S/c
    1-4-5-6-7-8-9-10-11-12-13
    -14-15-16-17-18-19-20-21-
    32(50)69-25-24-43-31(49)2
    2-23-44-39(53)36(52)41(2,
    3)27-62-68(59,60)65-67(57
    ,58)61-26-30-35(64-66(54,
    55)56)34(51)40(63-30)48-2
    9-47-33-37(42)45-28-46-38
    (33)48/h28-30,34-36,40,51
    -52H,4-27H2,1-3H3,(H,43,4
    9)(H,44,53)(H,57,58)(H,59
    ,60)(H2,42,45,46)(H2,54,5
    5,56)/t30-,34-,35-,36-,40
    -/m1/s1;
    JYLSVNBJLYCSSW-DLATUHJOSA-N    		 CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O
    )[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC
    [CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cn
    c3c(N)ncnc23; OP(O)(OC1C(OC(C1O)n2c3c(nc
    2)c(N)ncn3)COP(OP(OCC(C)(C)C(C(NCCC(NCCS
    C(CCCCCCCCCCCCCCCCCCC)=O)=O)=O)O)(=O)O)(
    O)=O)=O; CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=
    O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC
    C1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
    ; CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(
    =O)[C@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@
    @H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N
    )O)OP(=O)(O)O)O; CCCCCCCCCCCCCCCCCCCC(=O
    )SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(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    		 Arachinoyl-CoA
    6641
    5FA
    DB02738
    ZINC000058632138    		 7 C10 H18 N5 O19 P5 InChI=1S/C10H18N5O19P5/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-7(17)6(16)4(30-10)1
    -29-36(21,22)32-38(25,26)
    34-39(27,28)33-37(23,24)3
    1-35(18,19)20/h2-4,6-7,10
    ,16-17H,1H2,(H,21,22)(H,2
    3,24)(H,25,26)(H,27,28)(H
    2,11,12,13)(H2,18,19,20)/
    t4-,6-,7-,10-/m1/s1;
    WYJWVZZCMBUPSP-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[P@](=
    O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)O)N; Nc1n
    cnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)
    O[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P
    ](O)(O)=O)[C@@H](O)[C@H]3O; c1nc(c2c(n1)
    n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=
    O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N; O=P(O)(O
    )OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC
    3OC(n2cnc1c(ncnc12)N)C(O)C3O; Nc1ncnc2n(
    cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)
    O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](
    O)[CH]3O    		 ADENOSINE-5'-PENTAPHOSPHATE
    6642
    5FB
    ZINC000058650239    		 1 C19 H13 F3 N2 O4 S InChI=1S/C19H13F3N2O4S/c1
    -27-15-7-10(8-16-17(25)24
    -18(26)29-16)2-5-14(15)28
    -13-4-3-11(9-23)6-12(13)1
    9(20,21)22/h2-7,16H,8H2,1
    H3,(H,24,25,26)/t16-/m1/s
    1;
    IOTPZQVXYNGZSS-MRXNPFEDSA-N    		 FC(F)(F)c3cc(C#N)ccc3Oc1c(OC)cc(cc1)CC2S
    C(=O)NC2=O; COc1cc(ccc1Oc2ccc(cc2C(F)(F)
    F)C#N)C[C@@H]3C(=O)NC(=O)S3; COc1cc(C[CH
    ]2SC(=O)NC2=O)ccc1Oc3ccc(cc3C(F)(F)F)C#N
    ; COc1cc(ccc1Oc2ccc(cc2C(F)(F)F)C#N)CC3C
    (=O)NC(=O)S3; COc1cc(C[C@H]2SC(=O)NC2=O)
    ccc1Oc3ccc(cc3C(F)(F)F)C#N    		 4-(4-{[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl}-2-methoxyphenoxy)-3-(trifluoromethyl)benzonitrile
    6643
    5FC
    DB04603
    ZINC000058632385    		 0 C10 H14 N3 O8 P InChI=1S/C10H14N3O8P/c11-
    9-5(3-14)2-13(10(16)12-9)
    8-1-6(15)7(21-8)4-20-22(1
    7,18)19/h2-3,6-8,15H,1,4H
    2,(H2,11,12,16)(H2,17,18,
    19)/t6-,7+,8+/m0/s1;
    HDFNXAHZEYLDBJ-XLPZGREQSA-N    		 NC1=NC(=O)N(C=C1C=O)[CH]2C[CH](O)[CH](CO
    [P](O)(O)=O)O2; NC1=NC(=O)N(C=C1C=O)[C@H
    ]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2; O=CC
    =1C(=NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O
    )N; C1C(C(OC1N2C=C(C(=NC2=O)N)C=O)COP(=O
    )(O)O)O; C1[C@@H]([C@H](O[C@H]1N2C=C(C(=
    NC2=O)N)C=O)COP(=O)(O)O)O    		 5-FORMYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE;
    2'-DEOXY-5-FORMYLCYTIDINE-5'-MONOPHOSPHATE
    6644
    5FD
    CHEMBL1212979
    DB03716
    ZINC000005941240    		 24 C10 H12 F N5 O3 InChI=1S/C10H12FN5O3/c11-
    1-4-6(17)7(18)10(19-4)16-
    3-15-5-8(12)13-2-14-9(5)1
    6/h2-4,6-7,10,17-18H,1H2,
    (H2,12,13,14)/t4-,6-,7-,1
    0-/m1/s1;
    QPVLKMICBYRPSX-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CF)O)O)N; N
    c1ncnc2c1ncn2C1OC(CF)C(O)C1O; c1nc(c2c(n
    1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CF)
    O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CF)[CH
    ](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H
    ](CF)[C@@H](O)[C@H]3O    		 5'-FLUORO-5'-DEOXYADENOSINE
    6645
    5FE
    ZINC000024697671    		 2 C29 H47 F6 N5 O9 InChI=1S/C29H47F6N5O9/c1-
    12(2)9-18(43)37-21(13(3)4
    )26(47)38-22(14(5)6)27(48
    )40-23(28(30,31)32)16(41)
    10-19(44)36-15(7)25(46)39
    -24(29(33,34)35)17(42)11-
    20(45)49-8/h12-17,21-24,4
    1-42H,9-11H2,1-8H3,(H,36,
    44)(H,37,43)(H,38,47)(H,3
    9,46)(H,40,48)/t15-,16-,1
    7-,21-,22-,23+,24+/m0/s1;
    DBMUWIXNLHQYDY-OCVHHRCCSA-N    		 O=C(NC(C(=O)NC(C(=O)NC(C(F)(F)F)C(O)CC(=
    O)NC(C(=O)NC(C(O)CC(=O)OC)C(F)(F)F)C)C(C
    )C)C(C)C)CC(C)C; CC(C)CC(=O)NC(C(C)C)C(=
    O)NC(C(C)C)C(=O)NC(C(CC(=O)NC(C)C(=O)NC(
    C(CC(=O)OC)O)C(F)(F)F)O)C(F)(F)F; COC(=O
    )C[C@H](O)[C@@H](NC(=O)[C@H](C)NC(=O)C[C
    @H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N
    C(=O)CC(C)C)C(C)C)C(C)C)C(F)(F)F)C(F)(F)
    F; COC(=O)C[CH](O)[CH](NC(=O)[CH](C)NC(=
    O)C[CH](O)[CH](NC(=O)[CH](NC(=O)[CH](NC(
    =O)CC(C)C)C(C)C)C(C)C)C(F)(F)F)C(F)(F)F;
    C[C@@H](C(=O)N[C@H]([C@H](CC(=O)OC)O)C(
    F)(F)F)NC(=O)C[C@@H]([C@H](C(F)(F)F)NC(=
    O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC
    (C)C)O    		 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDROXY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BUTYRYLAMINO]-BUTYRYLAMINO}-PENTANOYLAMINO)-PROPIONYLAMINO]-PENTANOIC ACID METHYL ESTER
    6646
    5FF
    CHEMBL5276560
    ZINC000009410433    		 1 C24 H25 F3 N4 O2 InChI=1S/C24H25F3N4O2/c1-
    3-15-4-8-17(9-5-15)20-12-
    21(24(25,26)27)31-22(30-2
    0)19(14-29-31)23(32)28-13
    -16-6-10-18(33-2)11-7-16/
    h4-11,14,20-21,30H,3,12-1
    3H2,1-2H3,(H,28,32)/t20-,
    21+/m1/s1;
    YSDVNFWVVPHGFX-RTWAWAEBSA-N    		 CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)
    NCc4ccc(cc4)OC)N2)C(F)(F)F; CCc1ccc(cc1)
    [C@H]2C[C@H](n3ncc(C(=O)NCc4ccc(OC)cc4)c
    3N2)C(F)(F)F; CCc1ccc(cc1)C2CC(n3c(c(cn3
    )C(=O)NCc4ccc(cc4)OC)N2)C(F)(F)F; C2(c1c
    cc(CC)cc1)Nc3c(cnn3C(C2)C(F)(F)F)C(=O)NC
    c4ccc(OC)cc4; CCc1ccc(cc1)[CH]2C[CH](n3n
    cc(C(=O)NCc4ccc(OC)cc4)c3N2)C(F)(F)F    		 (5R,7S)-5-(4-ethylphenyl)-N-(4-methoxybenzyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
    6647
    5FH
    CHEMBL1230407
    ZINC000000087027    		 1 C10 H10 N2 O2 InChI=1S/C10H10N2O2/c13-9
    -8(11-10(14)12-9)6-7-4-2-
    1-3-5-7/h1-5,8H,6H2,(H2,1
    1,12,13,14)/t8-/m0/s1;
    DBOMTIHROGSFTI-QMMMGPOBSA-N    		 O=C1N[CH](Cc2ccccc2)C(=O)N1; O=C1NC(C(=O
    )N1)Cc2ccccc2; c1ccc(cc1)C[C@H]2C(=O)NC(
    =O)N2; c1ccc(cc1)CC2C(=O)NC(=O)N2; O=C1N
    [C@@H](Cc2ccccc2)C(=O)N1    		 (5S)-5-benzylimidazolidine-2,4-dione
    6648
    5FI
    CHEMBL2134202
    ZINC000071773472    		 8 C19 H21 F3 N6 InChI=1S/C19H21F3N6/c1-2-
    13-10-23-12-24-18(13)28-7
    -5-27(6-8-28)11-17-25-15-
    4-3-14(19(20,21)22)9-16(1
    5)26-17/h3-4,9-10,12H,2,5
    -8,11H2,1H3,(H,25,26);
    FBLPQCAQRNSVHB-UHFFFAOYSA-N    		 FC(F)(F)c1cc2nc(nc2cc1)CN4CCN(c3ncncc3CC
    )CC4; CCc1cncnc1N2CCN(CC2)Cc3[nH]c4ccc(c
    c4n3)C(F)(F)F    		 2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(trifluoromethyl)-1H-benzimidazole
    6649
    5FJ
    CHEMBL5303497
    ZINC000575623808    		 1 C21 H24 F3 N7 O2 InChI=1S/C21H24F3N7O2/c1-
    20(2,3)27-17(32)15-11-25-
    12-31(15)14-6-8-30(9-7-14
    )16-5-4-13(10-26-16)18-28
    -29-19(33-18)21(22,23)24/
    h4-5,10-12,14H,6-9H2,1-3H
    3,(H,27,32);
    HWSHOMMVLGBIDN-UHFFFAOYSA-N    		 CC(C)(C)NC(=O)c1cncn1C2CCN(CC2)c3ccc(cn3
    )c4nnc(o4)C(F)(F)F; CC(C)(C)NC(=O)c1cncn
    1C2CCN(CC2)c3ccc(cn3)c4oc(nn4)C(F)(F)F;
    C(F)(F)(F)c1oc(nn1)c4cnc(N3CCC(n2c(C(NC(
    C)(C)C)=O)cnc2)CC3)cc4    		 N-tert-butyl-1-(1-{5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyridin-2-yl}piperidin-4-yl)-1H-imidazole-5-carboxamide
    6650
    5FK
    CHEMBL5281303
    ZINC000142617072    		 3 C22 H21 F4 N5 O InChI=1S/C22H21F4N5O/c1-2
    -13-3-5-14(6-4-13)18-9-19
    (22(24,25)26)31-20(30-18)
    17(12-29-31)21(32)28-11-1
    6-8-7-15(23)10-27-16/h3-8
    ,10,12,18-19,30H,2,9,11H2
    ,1H3,(H,28,32)/t18-,19+/m
    1/s1;
    AURWIOYIXRLAMD-MOPGFXCFSA-N    		 CCc1ccc(cc1)[C@H]2C[C@H](n3ncc(C(=O)NCc4
    ccc(F)cn4)c3N2)C(F)(F)F; CCc1ccc(cc1)[CH
    ]2C[CH](n3ncc(C(=O)NCc4ccc(F)cn4)c3N2)C(
    F)(F)F; CCc1ccc(cc1)C2CC(n3c(c(cn3)C(=O)
    NCc4ccc(cn4)F)N2)C(F)(F)F; C1(CC(C(F)(F)
    F)n2c(N1)c(cn2)C(=O)NCc3ncc(cc3)F)c4ccc(
    cc4)CC; CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(c
    n3)C(=O)NCc4ccc(cn4)F)N2)C(F)(F)F    		 (5R,7S)-5-(4-ethylphenyl)-N-[(5-fluoropyridin-2-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
    6651
    5FL
    CHEMBL3913021
    ZINC000002563822    		 4 C12 H9 N O2 InChI=1S/C12H9NO2/c14-12(
    15)11-3-1-2-10(8-11)9-4-6
    -13-7-5-9/h1-8H,(H,14,15);
    IYGIZNZSONLPSI-UHFFFAOYSA-N    		 c2c(c1cccc(c1)C(=O)O)ccnc2; c1cc(cc(c1)C
    (=O)O)c2ccncc2; OC(=O)c1cccc(c1)c2ccncc2    		 3-(pyridin-4-yl)benzoic acid
    6652
    5FN
    ZINC000058633144    		 2 C8 H12 F N O5 InChI=1S/C8H12FNO5/c1-3-1
    0-4-5(12)6(13)8(9,2-11)15
    -7(4)14-3/h4-7,11-13H,2H2
    ,1H3/t4-,5-,6+,7+,8-/m1/s
    1;
    GCSIDVFZDNBNLE-QQGCVABSSA-N    		 CC1=N[CH]2[CH](O)[CH](O)[C](F)(CO)O[CH]2
    O1; CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@](F
    )(CO)O[C@@H]2O1; FC1(OC2OC(=NC2C(O)C1O)C
    )CO; CC1=N[C@@H]2[C@H]([C@@H]([C@](O[C@@
    H]2O1)(CO)F)O)O; CC1=NC2C(C(C(OC2O1)(CO)
    F)O)O    		 (3AS,5S,6S,7R,7AR)-5-FLUORO-5-(HYDROXYMETHYL)-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]OXAZOLE-6,7-DIOL
    6653
    5FO
    CHEMBL1915517
    ZINC000073159181    		 1 C20 H27 F N4 O4 S InChI=1S/C20H27FN4O4S/c1-
    4-12-29-17-7-6-14(30(27,2
    8)25-10-8-24(3)9-11-25)13
    -15(17)19-22-16(5-2)18(21
    )20(26)23-19/h6-7,13H,4-5
    ,8-12H2,1-3H3,(H,22,23,26
    );
    MMOIQVJIHPNAIU-UHFFFAOYSA-N    		 O=S(=O)(c2cc(C1=NC(=C(F)C(=O)N1)CC)c(OCC
    C)cc2)N3CCN(C)CC3; CCCOc1ccc(cc1C2=NC(=C
    (C(=O)N2)F)CC)S(=O)(=O)N3CCN(CC3)C; CCCO
    c1ccc(cc1C2=NC(=C(F)C(=O)N2)CC)[S](=O)(=
    O)N3CCN(C)CC3    		 6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
    6654
    5FP
    ZINC000058633394    		 2 C28 H45 F6 N5 O9 InChI=1S/C28H45F6N5O9/c1-
    11(2)8-17(42)36-20(12(3)4
    )25(47)37-21(13(5)6)26(48
    )39-22(27(29,30)31)15(40)
    9-18(43)35-14(7)24(46)38-
    23(28(32,33)34)16(41)10-1
    9(44)45/h11-16,20-23,40-4
    1H,8-10H2,1-7H3,(H,35,43)
    (H,36,42)(H,37,47)(H,38,4
    6)(H,39,48)(H,44,45)/t14-
    ,15-,16-,20-,21-,22+,23+/
    m0/s1;
    UDWBPCUKJLZZFA-AIBCRYBESA-N    		 CC(C)CC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)N
    C(C(CC(=O)NC(C)C(=O)NC(C(CC(=O)O)O)C(F)(
    F)F)O)C(F)(F)F; CC(C)CC(=O)N[CH](C(C)C)C
    (=O)N[CH](C(C)C)C(=O)N[CH]([CH](O)CC(=O)
    N[CH](C)C(=O)N[CH]([CH](O)CC(O)=O)C(F)(F
    )F)C(F)(F)F; O=C(NC(C(O)CC(=O)O)C(F)(F)F
    )C(NC(=O)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)CC
    (C)C)C(C)C)C(C)C)C(F)(F)F)C; CC(C)CC(=O)
    N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[
    C@H]([C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@H
    ]([C@@H](O)CC(O)=O)C(F)(F)F)C(F)(F)F; C[
    C@@H](C(=O)N[C@H]([C@H](CC(=O)O)O)C(F)(F
    )F)NC(=O)C[C@@H]([C@H](C(F)(F)F)NC(=O)[C
    @H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C
    )O    		 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDROXY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BUTYRYLAMINO]-BUTYRYLAMINO}-PENTANOYLAMINO)-PROPIONYLAMINO]-PENTANOIC ACID
    6655
    5FQ    		 2 C8 H18 N2 O InChI=1S/C8H18N2O/c1-3-4-
    5-6-10-8(11)7(2)9/h7H,3-6
    ,9H2,1-2H3,(H,10,11)/t7-/
    m0/s1;
    XITIWNUYCSVDOK-ZETCQYMHSA-N    		 CCCCCNC(=O)[CH](C)N; CCCCCNC(C(C)N)=O; C
    CCCCNC(=O)[C@H](C)N; CCCCCNC(=O)C(C)N    		 N-pentyl-L-alaninamide
    6656
    5FR
    ZINC000034285223    		 1 C30 H34 Cl N7 O3 InChI=1S/C30H34ClN7O3/c1-
    18-24-17-33-29(16-26(24)3
    8(36-18)23-13-19(4-7-28(3
    2)39)12-21(31)15-23)35-25
    -6-5-20(14-27(25)41-3)30(
    40)34-22-8-10-37(2)11-9-2
    2/h5-6,12-17,22H,4,7-11H2
    ,1-3H3,(H2,32,39)(H,33,35
    )(H,34,40);
    NRECIWMNKXRLNI-UHFFFAOYSA-N    		 COc1cc(ccc1Nc2cc3n(nc(C)c3cn2)c4cc(Cl)cc
    (CCC(N)=O)c4)C(=O)NC5CCN(C)CC5; Cc1c2cnc
    (cc2n(n1)c3cc(cc(c3)Cl)CCC(=O)N)Nc4ccc(c
    c4OC)C(=O)NC5CCN(CC5)C; O=C(N)CCc1cc(cc(
    Cl)c1)n5nc(c2c5cc(nc2)Nc4ccc(C(=O)NC3CCN
    (C)CC3)cc4OC)C    		 4-({1-[3-(3-amino-3-oxopropyl)-5-chlorophenyl]-3-methyl-1H-pyrazolo[4,3-c]pyridin-6-yl}amino)-3-methoxy-N-(1-methylpipe ridin-4-yl)benzamide;
    4-{1-[3-(2-carbamoyl-ethyl)-5-chloro-phenyl]-3-methyl-1H-pyrazolo[4,3-c]pyridin-6-ylamino}-3-methoxy-N-(1-methyl-piperi din-4-yl)-benzamide
    6657
    5FS
    ZINC000584904942    		 2 C18 H16 O4 S InChI=1S/C18H16O4S/c1-11-
    7-13(19)3-5-15(11)17-9-23
    (21,22)10-18(17)16-6-4-14
    (20)8-12(16)2/h3-10,19-20
    H,1-2H3;
    VCJJRUDBJHAKJP-UHFFFAOYSA-N    		 Oc3cc(c(C1=CS(C=C1c2c(C)cc(cc2)O)(=O)=O)
    cc3)C; Cc1cc(O)ccc1C2=C[S](=O)(=O)C=C2c3
    ccc(O)cc3C; Cc1cc(ccc1C2=CS(=O)(=O)C=C2c
    3ccc(cc3C)O)O    		 3,4-bis(4-hydroxy-2-methylphenyl)-1H-1lambda~6~-thiophene-1,1-dione
    6658
    5FT
    ZINC000084758526    		 2 C26 H24 O6 S2 InChI=1S/C26H24O6S2/c1-15
    -12-17(8-10-20(15)27)24-2
    2-14-23(34(30,31)32-19-6-
    4-3-5-7-19)26(33(22)29)25
    (24)18-9-11-21(28)16(2)13
    -18/h3-13,22-23,26-28H,14
    H2,1-2H3/t22-,23-,26+,33-
    /m0/s1;
    INLLIOJSOIHTGX-SWLZIIEXSA-N    		 Cc1cc(ccc1O)C2=C([CH]3[CH](C[CH]2[S]3=O)
    [S](=O)(=O)Oc4ccccc4)c5ccc(O)c(C)c5; Cc1
    cc(ccc1O)C2=C([C@H]3[C@H](C[C@@H]2S3=O)S
    (=O)(=O)Oc4ccccc4)c5ccc(c(c5)C)O; Cc1cc(
    ccc1O)C3=C(c2ccc(c(c2)C)O)C4S(C3CC4S(=O)
    (=O)Oc5ccccc5)=O; Cc1cc(ccc1O)C2=C([C@H]
    3[C@H](C[C@@H]2[S@@]3=O)[S](=O)(=O)Oc4cc
    ccc4)c5ccc(O)c(C)c5; Cc1cc(ccc1O)C2=C(C3
    C(CC2S3=O)S(=O)(=O)Oc4ccccc4)c5ccc(c(c5)
    C)O    		 phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide
    6659
    5FU
    CHEMBL474163    		 24 C9 H12 F N2 O9 P InChI=1S/C9H12FN2O9P/c10-
    3-1-12(9(16)11-7(3)15)8-6
    (14)5(13)4(21-8)2-20-22(1
    7,18)19/h1,4-6,8,13-14H,2
    H2,(H,11,15,16)(H2,17,18,
    19)/t4-,5-,6-,8-/m1/s1;
    RNBMPPYRHNWTMA-UAKXSSHOSA-N    		 C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O
    )O)O)F; C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([
    C@@H]([C@H](O2)COP(=O)(O)O)O)O)F; FC=1C(
    =O)NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O;
    O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N
    2C=C(F)C(=O)NC2=O; O[C@H]1[C@@H](O)[C@@H
    ](O[C@@H]1CO[P](O)(O)=O)N2C=C(F)C(=O)NC2
    =O    		 5-FLUORO-URIDINE-5'-MONOPHOSPHATE
    6660
    5FV
    ZINC000084653423    		 2 C26 H24 O6 S2 InChI=1S/C26H24O6S2/c1-15
    -12-17(27)8-10-20(15)24-2
    2-14-23(34(30,31)32-19-6-
    4-3-5-7-19)26(33(22)29)25
    (24)21-11-9-18(28)13-16(2
    1)2/h3-13,22-23,26-28H,14
    H2,1-2H3/t22-,23-,26+,33-
    /m0/s1;
    WTJIWNQLQUCGTK-SWLZIIEXSA-N    		 Cc1cc(ccc1C2=C(C3C(CC2S3=O)S(=O)(=O)Oc4c
    cccc4)c5ccc(cc5C)O)O; Cc1cc(O)ccc1C2=C([
    CH]3[CH](C[CH]2[S]3=O)[S](=O)(=O)Oc4cccc
    c4)c5ccc(O)cc5C; Cc1cc(O)ccc1C2=C([C@H]3
    [C@H](C[C@@H]2[S@@]3=O)[S](=O)(=O)Oc4ccc
    cc4)c5ccc(O)cc5C; Cc1cc(O)ccc1C3=C(c2ccc
    (O)cc2C)C4S(=O)C3CC4S(=O)(=O)Oc5ccccc5;
    Cc1cc(ccc1C2=C([C@H]3[C@H](C[C@@H]2S3=O)
    S(=O)(=O)Oc4ccccc4)c5ccc(cc5C)O)O    		 phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide
    6661
    5FW
    CHEMBL1160723
    ZINC000000056652    		 14 C11 H17 N O3 InChI=1S/C11H17NO3/c1-7(2
    )12-6-11(15)8-3-4-9(13)10
    (14)5-8/h3-5,7,11-15H,6H2
    ,1-2H3/t11-/m0/s1;
    JWZZKOKVBUJMES-NSHDSACASA-N    		 CC(C)NC[C@@H](c1ccc(c(c1)O)O)O; CC(C)NC[
    C@H](O)c1ccc(O)c(O)c1; CC(C)NC[CH](O)c1c
    cc(O)c(O)c1; CC(C)NCC(c1ccc(c(c1)O)O)O    		 ISOPRENALINE
    6662
    5FX    		 3 C5 H9 F O4 InChI=1S/C5H9FO4/c6-1-3(8
    )5(10)4(9)2-7/h3,5,7-8,10
    H,1-2H2/t3-,5+/m1/s1;
    DZPAPJMTQBXJAM-WUJLRWPWSA-N    		 C(C(C(C(=O)CO)O)O)F; OCC(=O)[CH](O)[CH](
    O)CF; OCC(=O)[C@@H](O)[C@H](O)CF; O=C(CO
    )C(O)C(O)CF; C([C@H]([C@@H](C(=O)CO)O)O)
    F    		 5-deoxy-5-fluoro-D-xylulose
    6663
    5FY
    ZINC000084738870    		 2 C26 H24 O7 S2 InChI=1S/C26H24O7S2/c1-14
    -11-17(28)5-9-20(14)24-22
    -13-23(35(31,32)33-19-7-3
    -16(27)4-8-19)26(34(22)30
    )25(24)21-10-6-18(29)12-1
    5(21)2/h3-12,22-23,26-29H
    ,13H2,1-2H3/t22-,23-,26+,
    34-/m0/s1;
    OPCKKNFHHLJWEA-OWYAIFFKSA-N    		 Cc1cc(O)ccc1C2=C([CH]3[CH](C[CH]2[S]3=O)
    [S](=O)(=O)Oc4ccc(O)cc4)c5ccc(O)cc5C; Cc
    1cc(ccc1C2=C(C3C(CC2S3=O)S(=O)(=O)Oc4ccc
    (cc4)O)c5ccc(cc5C)O)O; Cc1cc(O)ccc1C3=C(
    c2c(cc(cc2)O)C)C4S(C3CC4S(=O)(=O)Oc5ccc(
    O)cc5)=O; Cc1cc(O)ccc1C2=C([C@H]3[C@H](C
    [C@@H]2[S@@]3=O)[S](=O)(=O)Oc4ccc(O)cc4)
    c5ccc(O)cc5C; Cc1cc(ccc1C2=C([C@H]3[C@H]
    (C[C@@H]2S3=O)S(=O)(=O)Oc4ccc(cc4)O)c5cc
    c(cc5C)O)O    		 4-hydroxyphenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide
    6664
    5FZ    		 1 C17 H18 N2 O5 S InChI=1S/C17H18N2O5S/c1-4
    -14-13-9-15(17(23-3)10-16
    (13)24-18-14)19-25(20,21)
    12-7-5-11(22-2)6-8-12/h5-
    10,19H,4H2,1-3H3;
    QDPZIJXJBVSBJA-UHFFFAOYSA-N    		 CCc1c2cc(c(cc2on1)OC)NS(=O)(=O)c3ccc(cc3
    )OC; CCc1noc2cc(OC)c(N[S](=O)(=O)c3ccc(O
    C)cc3)cc12    		 ~{N}-(3-ethyl-6-methoxy-1,2-benzoxazol-5-yl)-4-methoxy-benzenesulfonamide
    6665
    5G0
    ZINC000044154749    		 1 C15 H19 N3 O7 InChI=1S/C15H19N3O7/c1-8(
    20)16-11-13(22)12(21)10(7
    -19)24-14(11)18-25-15(23)
    17-9-5-3-2-4-6-9/h2-6,10-
    13,19,21-22H,7H2,1H3,(H,1
    6,20)(H,17,23)/b18-14-/t1
    0-,11-,12+,13-/m1/s1;
    PBLNJFVQMUMOJY-UYZOWNTJSA-N    		 CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C
    O)O\C1=N/OC(=O)Nc2ccccc2; CC(=O)NC1C(C(C
    (OC1=NOC(=O)Nc2ccccc2)CO)O)O; CC(=O)N[C@
    @H]\1[C@H]([C@H]([C@H](O/C1=N\OC(=O)Nc2c
    cccc2)CO)O)O; CC(=O)N[CH]1[CH](O)[CH](O)
    [CH](CO)OC1=NOC(=O)Nc2ccccc2    		 (Z)-[(3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-ylidene]amino] N-phenylcarbamate
    6666
    5G1
    CHEMBL3237995
    ZINC000000152501    		 2 C7 H7 Cl N2 O InChI=1S/C7H7ClN2O/c8-6-4
    -2-1-3-5(6)7(11)10-9/h1-4
    H,9H2,(H,10,11);
    KPPNLSKVTKSSTG-UHFFFAOYSA-N    		 NNC(=O)c1ccccc1Cl; c1ccc(c(c1)C(=O)NN)Cl
    ; c1(ccccc1Cl)C(=O)NN    		 2-chlorobenzohydrazide
    6667
    5G2
    ZINC000584905034    		 2 C16 H10 Cl2 O4 S InChI=1S/C16H10Cl2O4S/c17
    -15-5-9(19)1-3-11(15)13-7
    -23(21,22)8-14(13)12-4-2-
    10(20)6-16(12)18/h1-8,19-
    20H;
    YAJJGZGGQSGJNJ-UHFFFAOYSA-N    		 c1cc(c(cc1O)Cl)C2=CS(=O)(=O)C=C2c3ccc(cc
    3Cl)O; Oc1ccc(c(Cl)c1)C2=C[S](=O)(=O)C=C
    2c3ccc(O)cc3Cl; C=1S(C=C(C=1c2c(Cl)cc(O)
    cc2)c3c(Cl)cc(O)cc3)(=O)=O    		 3,4-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~6~-thiophene-1,1-dione
    6668
    5G3
    CHEMBL3234630
    ZINC000169310738    		 2 C19 H14 Cl N O3 InChI=1S/C19H14ClNO3/c20-
    16-3-1-2-4-17(16)21-19(12
    -5-7-13(22)8-6-12)15-10-9
    -14(23)11-18(15)24/h1-11,
    22-24H/b21-19+;
    UIOWBFRSDFQEIM-XUTLUUPISA-N    		 Oc3ccc(/C(c1c(cc(cc1)O)O)=N\c2c(Cl)cccc2
    )cc3; c1ccc(c(c1)/N=C(\c2ccc(cc2)O)/c3cc
    c(cc3O)O)Cl; Oc1ccc(cc1)C(=Nc2ccccc2Cl)c
    3ccc(O)cc3O; c1ccc(c(c1)N=C(c2ccc(cc2)O)
    c3ccc(cc3O)O)Cl    		 4-[(E)-[(2-chlorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol
    6669
    5G4
    CHEMBL3234627
    ZINC000169310733    		 2 C20 H17 N O3 InChI=1S/C20H17NO3/c1-13-
    4-2-3-5-18(13)21-20(14-6-
    8-15(22)9-7-14)17-11-10-1
    6(23)12-19(17)24/h2-12,22
    -24H,1H3/b21-20+;
    VXKQHCLQGKBGDO-QZQOTICOSA-N    		 Cc1ccccc1N=C(c2ccc(cc2)O)c3ccc(cc3O)O; C
    c1ccccc1N=C(c2ccc(O)cc2)c3ccc(O)cc3O; Cc
    1ccccc1/N=C(\c2ccc(cc2)O)/c3ccc(cc3O)O;
    Oc3ccc(/C(c1c(cc(cc1)O)O)=N\c2c(C)cccc2)
    cc3    		 4-{(E)-(4-hydroxyphenyl)[(2-methylphenyl)imino]methyl}benzene-1,3-diol
    6670
    5G5
    CHEMBL3234617
    ZINC000169310326    		 2 C19 H14 Cl N O2 InChI=1S/C19H14ClNO2/c20-
    17-3-1-2-4-18(17)21-19(13
    -5-9-15(22)10-6-13)14-7-1
    1-16(23)12-8-14/h1-12,22-
    23H;
    KCIOZMOTULBIRT-UHFFFAOYSA-N    		 c1ccc(c(c1)N=C(c2ccc(cc2)O)c3ccc(cc3)O)C
    l; Clc1c(cccc1)\N=C(\c2ccc(O)cc2)c3ccc(c
    c3)O; Oc1ccc(cc1)C(=Nc2ccccc2Cl)c3ccc(O)
    cc3    		 4,4'-[(2-chlorophenyl)carbonimidoyl]diphenol
    6671
    5G6
    CHEMBL3234612
    ZINC000169310315    		 2 C19 H15 N O2 InChI=1S/C19H15NO2/c21-17
    -10-6-14(7-11-17)19(15-8-
    12-18(22)13-9-15)20-16-4-
    2-1-3-5-16/h1-13,21-22H;
    MGFIKZPNBCCIOL-UHFFFAOYSA-N    		 c1ccc(cc1)N=C(c2ccc(cc2)O)c3ccc(cc3)O; O
    c1ccc(cc1)C(=Nc2ccccc2)c3ccc(O)cc3; Oc3c
    cc(\C(=N/c1ccccc1)c2ccc(O)cc2)cc3    		 4,4'-(phenylcarbonimidoyl)diphenol
    6672
    5G7
    CHEMBL3234614
    ZINC000169310320    		 2 C20 H17 N O2 InChI=1S/C20H17NO2/c1-14-
    4-2-3-5-19(14)21-20(15-6-
    10-17(22)11-7-15)16-8-12-
    18(23)13-9-16/h2-13,22-23
    H,1H3;
    NPBTTYXOISVXOO-UHFFFAOYSA-N    		 Cc1ccccc1N=C(c2ccc(cc2)O)c3ccc(cc3)O; Cc
    1ccccc1N=C(c2ccc(O)cc2)c3ccc(O)cc3; Oc1c
    cc(cc1)/C(c2ccc(cc2)O)=N/c3c(C)cccc3    		 4,4'-[(2-methylphenyl)carbonimidoyl]diphenol
    6673
    5G8
    ZINC000002898719    		 4 C14 H16 Cl2 N2 O InChI=1S/C14H16Cl2N2O/c15
    -12-4-5-14(13(16)10-12)19
    -9-3-1-2-7-18-8-6-17-11-1
    8/h4-6,8,10-11H,1-3,7,9H2;
    RCLGZIGOWPMCRV-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)Cl)OCCCCCn2ccnc2; c2(OCCCCC
    n1ccnc1)c(Cl)cc(cc2)Cl; Clc1ccc(OCCCCCn2
    ccnc2)c(Cl)c1    		 1-[5-(2,4-dichlorophenoxy)pentyl]-1H-imidazole
    6674
    5G9
    CHEMBL365663
    ZINC000013582004    		 2 C17 H11 Cl N4 S InChI=1S/C17H11ClN4S/c18-
    11-4-1-3-10(9-11)15-16(23
    -17(19)22-15)14-7-6-12-13
    (21-14)5-2-8-20-12/h1-9H,
    (H2,19,22);
    JVXFJMXCRSAZFH-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)c2c(sc(n2)N)c3ccc4c(n3)ccc
    n4; Nc1sc(c2ccc3ncccc3n2)c(n1)c4cccc(Cl)
    c4; n1c(ccc2ncccc12)c4c(c3cc(Cl)ccc3)nc(
    N)s4    		 4-(3-chlorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine;
    GW780159X
    6675
    5GA
    CHEMBL4204551
    ZINC000263620948    		 1 C17 H10 Cl F N4 S InChI=1S/C17H10ClFN4S/c18
    -10-8-9(3-4-11(10)19)15-1
    6(24-17(20)23-15)14-6-5-1
    2-13(22-14)2-1-7-21-12/h1
    -8H,(H2,20,23);
    QPTHMBUJLWRYEC-UHFFFAOYSA-N    		 n1c4c(ccc1c3c(c2cc(c(cc2)F)Cl)nc(N)s3)nc
    cc4; Nc1sc(c2ccc3ncccc3n2)c(n1)c4ccc(F)c
    (Cl)c4; c1cc2c(ccc(n2)c3c(nc(s3)N)c4ccc(
    c(c4)Cl)F)nc1    		 4-(3-chloro-4-fluorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine
    6676
    5GB
    CHEMBL4209540
    ZINC000263620358    		 1 C18 H14 N4 S InChI=1S/C18H14N4S/c1-11-
    4-2-5-12(10-11)16-17(23-1
    8(19)22-16)15-8-7-13-14(2
    1-15)6-3-9-20-13/h2-10H,1
    H3,(H2,19,22);
    DKLCXLVLUXDLJI-UHFFFAOYSA-N    		 Cc1cccc(c1)c2c(sc(n2)N)c3ccc4c(n3)cccn4;
    n1c4c(ccc1c3c(c2cc(ccc2)C)nc(N)s3)nccc4
    ; Cc1cccc(c1)c2nc(N)sc2c3ccc4ncccc4n3    		 4-(3-methylphenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine
    6677
    5GC
    ZINC000000125231    		 1 C7 H13 N3 O2 S2 InChI=1S/C7H13N3O2S2/c1-4
    (2)14(11,12)5-6(8)9-10-7(
    5)13-3/h4H,1-3H3,(H3,8,9,
    10);
    SEBINQGTUBTFET-UHFFFAOYSA-N    		 c1(c(c(SC)nn1)S(=O)(=O)C(C)C)N; CSc1[nH]
    nc(N)c1[S](=O)(=O)C(C)C; CC(C)S(=O)(=O)c
    1c(n[nH]c1SC)N    		 5-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1H-pyrazol-3-amine
    6678
    5GD
    CHEMBL4466553
    ZINC000113632440    		 5 C24 H29 N3 O4 InChI=1S/C24H29N3O4/c1-15
    -11-17(12-16(2)22(15)31-1
    0-9-27-7-5-6-8-27)23-25-1
    9-13-18(29-3)14-20(30-4)2
    1(19)24(28)26-23/h11-14H,
    5-10H2,1-4H3,(H,25,26,28);
    PQZDYFRDRHRZGF-UHFFFAOYSA-N    		 Cc1cc(cc(c1OCCN2CCCC2)C)C3=Nc4cc(cc(c4C(
    =O)N3)OC)OC; c21cc(OC)cc(c1C(NC(=N2)c4cc
    (C)c(OCCN3CCCC3)c(C)c4)=O)OC; COc1cc(OC)
    c2C(=O)NC(=Nc2c1)c3cc(C)c(OCCN4CCCC4)c(C
    )c3    		 2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one
    6679
    5GF
    ZINC000098208516    		 6 C6 H11 F O6 InChI=1S/C6H11FO6/c7-6(1-
    8)4(11)2(9)3(10)5(12)13-6
    /h2-5,8-12H,1H2/t2-,3-,4+
    ,5-,6-/m1/s1;
    YQZCKDSOGGIGPL-VFUOTHLCSA-N    		 OC[C]1(F)O[CH](O)[CH](O)[CH](O)[CH]1O; C
    (C1(C(C(C(C(O1)O)O)O)O)F)O; FC1(OC(O)C(O
    )C(O)C1O)CO; C([C@@]1([C@H]([C@@H]([C@H]
    ([C@@H](O1)O)O)O)O)F)O; OC[C@@]1(F)O[C@@
    H](O)[C@H](O)[C@@H](O)[C@@H]1O    		 5-fluoro-beta-D-glucopyranose;
    5-fluoro-beta-D-glucose;
    5-fluoro-D-glucose;
    5-fluoro-glucose
    6680
    5GG    		 0 C10 H23 N3 O2 InChI=1S/C10H23N3O2/c11-6
    -2-4-8-13-7-3-1-5-9(12)10
    (14)15/h9,13H,1-8,11-12H2
    ,(H,14,15)/t9-/m0/s1;
    PGPFBXMCOQNMJO-VIFPVBQESA-N    		 NCCCCNCCCC[C@H](N)C(O)=O; NCCCCNCCCC[CH]
    (N)C(O)=O; C(CCNCCCCN)CC(C(=O)O)N; C(CCN
    CCCCN)C[C@@H](C(=O)O)N; NC(C(=O)O)CCCCNC
    CCCN    		 Deoxyhypusine
    6681
    5GH
    ZINC000584904871    		 1 C20 H26 N2 O4 InChI=1S/C20H26N2O4/c1-2-
    26-19(24)11-9-17(14-16-12
    -13-21-20(16)25)22-18(23)
    10-8-15-6-4-3-5-7-15/h3-7
    ,9,11,16-17H,2,8,10,12-14
    H2,1H3,(H,21,25)(H,22,23)
    /b11-9-/t16-,17+/m0/s1;
    QZQFSCIYJVNTSL-UMYABFQBSA-N    		 CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)CCc2ccccc2
    ; CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(
    =O)CCc2ccccc2; N2CCC(CC(NC(CCc1ccccc1)=O
    )[C@H]=[C@H]C(OCC)=O)C2=O; CCOC(=O)C=C[C
    H](C[CH]1CCNC1=O)NC(=O)CCc2ccccc2; CCOC(
    =O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)CCc2cc
    ccc2    		 ethyl (4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-phenylpropanoyl)amino]pent-2-enoate
    6682
    5GI
    CHEMBL3741228
    ZINC000653795303    		 10 C22 H25 F N4 O5 InChI=1S/C22H25FN4O5/c1-1
    3-9-19(27-32-13)22(31)26-
    18(10-14-4-6-16(23)7-5-14
    )21(30)25-17(12-28)11-15-
    3-2-8-24-20(15)29/h4-7,9,
    12,15,17-18H,2-3,8,10-11H
    2,1H3,(H,24,29)(H,25,30)(
    H,26,31)/t15-,17-,18-/m0/
    s1;
    WADSSBASHJFVSS-SZMVWBNQSA-N    		 Cc1onc(c1)C(=O)N[CH](Cc2ccc(F)cc2)C(=O)N
    [CH](C[CH]3CCCNC3=O)C=O; Cc1cc(no1)C(=O)
    N[C@@H](Cc2ccc(cc2)F)C(=O)N[C@@H](C[C@@H
    ]3CCCNC3=O)C=O; Cc1cc(no1)C(=O)NC(Cc2ccc
    (cc2)F)C(=O)NC(CC3CCCNC3=O)C=O; Cc1onc(c
    1)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H]
    (C[C@@H]3CCCNC3=O)C=O    		 ~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]propan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
    6683
    5GJ    		 1 C15 H19 N O2 InChI=1S/C15H19NO2/c17-13
    -7-4-10-16(11-13)14(18)15
    (8-9-15)12-5-2-1-3-6-12/h
    1-3,5-6,13,17H,4,7-11H2/t
    13-/m1/s1;
    NMEGOWUYSINAGN-CYBMUJFWSA-N    		 c1ccc(cc1)C2(CC2)C(=O)N3CCC[C@H](C3)O; O
    [C@@H]1CCCN(C1)C(=O)C2(CC2)c3ccccc3; O[C
    H]1CCCN(C1)C(=O)C2(CC2)c3ccccc3; c1ccccc
    1C2(CC2)C(=O)N3CCCC(C3)O; c1ccc(cc1)C2(C
    C2)C(=O)N3CCCC(C3)O    		 [(3R)-3-hydroxypiperidin-1-yl](1-phenylcyclopropyl)methanone
    6684
    5GK
    CHEMBL4796516    		 5 C23 H28 F3 N3 O InChI=1S/C23H28F3N3O/c24-
    23(25,26)20-3-1-2-19(14-2
    0)18-5-7-21(8-6-18)29-12-
    10-28(11-13-29)16-17-4-9-
    22(30)27-15-17/h1-4,9,14-
    15,18,21H,5-8,10-13,16H2,
    (H,27,30)/t18-,21+;
    DMSJDEOGYRYVRN-RVWIWJKTSA-N    		 C1(NC=C(C=C1)CN4CCN(C3CCC(c2cc(ccc2)C(F)
    (F)F)CC3)CC4)=O; FC(F)(F)c1cccc(c1)[CH]2
    CC[CH](CC2)N3CCN(CC3)CC4=CNC(=O)C=C4; c1
    cc(cc(c1)C(F)(F)F)C2CCC(CC2)N3CCN(CC3)CC
    4=CNC(=O)C=C4; FC(F)(F)c1cccc(c1)[C@@H]2
    CC[C@@H](CC2)N3CCN(CC3)CC4=CNC(=O)C=C4    		 5-[(4-{cis-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one
    6685
    5GL
    ZINC000028288872    		 2 C13 H20 N2 O S InChI=1S/C13H20N2OS/c1-4-
    8-15-11-7-5-6-10(11)12(14
    -13(15)16)17-9(2)3/h9H,4-
    8H2,1-3H3;
    KUWKRQXLULNLGL-UHFFFAOYSA-N    		 CCCN1C2=C(CCC2)C(=NC1=O)SC(C)C; CCCN1C(=
    O)N=C(SC(C)C)C2=C1CCC2    		 4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one
    6686
    5GM    		 0 C8 H17 N O2 InChI=1S/C8H17NO2/c1-4-6(
    2)5-8(3,9)7(10)11/h6H,4-5
    ,9H2,1-3H3,(H,10,11)/t6-,
    8-/m0/s1;
    YWAJMILGBXVJTJ-XPUUQOCRSA-N    		 CC[C@H](C)C[C@](C)(N)C(O)=O; CC[C@H](C)C
    [C@@](C)(C(=O)O)N; CC[CH](C)C[C](C)(N)C(
    O)=O; NC(C(=O)O)(CC(C)CC)C; CCC(C)CC(C)(
    C(=O)O)N    		 (4S)-2,4-dimethyl-L-norleucine
    6687
    5GN
    CHEMBL3771286
    ZINC000263621283    		 1 C22 H19 Br N4 O S2 InChI=1S/C22H19BrN4OS2/c1
    -13-8-14(2)26-22(25-13)29
    -12-20(28)27-21-24-11-18(
    30-21)9-16-5-3-4-15-6-7-1
    7(23)10-19(15)16/h3-8,10-
    11H,9,12H2,1-2H3,(H,24,27
    ,28);
    YKVBPTQPNLFGIG-UHFFFAOYSA-N    		 c4c1c(cccc1Cc2cnc(s2)NC(=O)CSc3nc(cc(n3)
    C)C)ccc4Br; Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2
    )Cc3cccc4c3cc(cc4)Br)C; Cc1cc(C)nc(SCC(=
    O)Nc2sc(Cc3cccc4ccc(Br)cc34)cn2)n1    		 N-{5-[(7-bromonaphthalen-1-yl)methyl]-1,3-thiazol-2-yl}-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
    6688
    5GO    		 0 C12 H22 O14 S InChI=1S/C12H22O14S/c13-1
    -3-5(15)10(26-27(20,21)22
    )8(18)12(24-3)25-9-4(2-14
    )23-11(19)7(17)6(9)16/h3-
    19H,1-2H2,(H,20,21,22)/t3
    -,4-,5+,6-,7-,8-,9-,10+,1
    1-,12+/m1/s1;
    ZMPFTLRVVIHHOO-QFKDBGNMSA-N    		 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)OS
    (=O)(=O)O)O)O; C1(C(C(C(C(CO)O1)O)OS(=O)
    (O)=O)O)OC2C(C(C(O)OC2CO)O)O; OC[CH]1O[C
    H](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[
    CH](O)[CH](O[S](O)(=O)=O)[CH]1O; OC[C@H]
    1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O
    )O[C@@H]2CO)[C@H](O)[C@@H](O[S](O)(=O)=O
    )[C@H]1O; C([C@@H]1[C@@H]([C@@H]([C@H]([
    C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@
    H]2O)O)O)CO)O)OS(=O)(=O)O)O)O    		 4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranose
    6689
    5GP
    CHEMBL283807
    DB01972
    ZINC000002159505    		 383 C10 H14 N5 O8 P InChI=1S/C10H14N5O8P/c11-
    10-13-7-4(8(18)14-10)12-2
    -15(7)9-6(17)5(16)3(23-9)
    1-22-24(19,20)21/h2-3,5-6
    ,9,16-17H,1H2,(H2,19,20,2
    1)(H3,11,13,14,18)/t3-,5-
    ,6-,9-/m1/s1;
    RQFCJASXJCIDSX-UUOKFMHZSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P]
    (O)(O)=O)[C@@H](O)[C@H]3O; NC1=Nc2n(cnc2
    C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)
    [CH]3O; O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3
    O)COP(=O)(O)O; c1nc2c(n1C3C(C(C(O3)COP(=
    O)(O)O)O)O)N=C(NC2=O)N; c1nc2c(n1[C@H]3[
    C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=
    C(NC2=O)N    		 GUANOSINE-5'-MONOPHOSPHATE
    6690
    5GQ
    ZINC000100441107    		 1 C9 H12 N2 O InChI=1S/C9H12N2O/c1-7-2-
    3-9-10-4-8(12)6-11(9)5-7/
    h2-3,5,8,12H,4,6H2,1H3/t8
    -/m0/s1;
    ZXHXLZFWEYQXTL-QMMMGPOBSA-N    		 CC1=CN2C[C@@H](O)CN=C2C=C1; CC1=CN2C[CH]
    (O)CN=C2C=C1; CC1=CN2CC(CN=C2C=C1)O    		 7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol
    6691
    5GR
    CHEMBL4228286
    ZINC000263621310    		 1 C28 H27 N7 O2 S2 InChI=1S/C28H27N7O2S2/c1-
    19-11-20(2)31-28(30-19)38
    -18-26(36)32-27-29-14-25(
    39-27)13-22-9-6-10-24(12-
    22)37-17-23-16-35(34-33-2
    3)15-21-7-4-3-5-8-21/h3-1
    2,14,16H,13,15,17-18H2,1-
    2H3,(H,29,32,36);
    YWLNYZXFIAFWSF-UHFFFAOYSA-N    		 Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)
    OCc4cn(nn4)Cc5ccccc5)C; Cc1cc(C)nc(SCC(=
    O)Nc2sc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)
    cn2)n1; C(C(=O)Nc1ncc(s1)Cc2cc(ccc2)OCc3
    nnn(c3)Cc4ccccc4)Sc5nc(C)cc(C)n5    		 N-(5-{3-[(1-benzyl-1H-1,2,3-triazol-4-yl)methoxy]benzyl}-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
    6692
    5GS    		 1 C10 H16 N2 O12 P2 InChI=1S/C10H16N2O12P2/c1
    -10(16)7(14)5(4-22-26(20,
    21)24-25(17,18)19)23-8(10
    )12-3-2-6(13)11-9(12)15/h
    2-3,5,7-8,14,16H,4H2,1H3,
    (H,20,21)(H,11,13,15)(H2,
    17,18,19)/t5-,7-,8-,10-/m
    1/s1;
    LFWWNDZBFDONAW-VPCXQMTMSA-N    		 C[C]1(O)[CH](O)[CH](CO[P](O)(=O)O[P](O)(
    O)=O)O[CH]1N2C=CC(=O)NC2=O; CC1(C(C(OC1N
    2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)O)O;
    C[C@@]1(O)[C@H](O)[C@@H](CO[P](O)(=O)O[
    P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O; C[C@]
    1([C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO
    P(=O)(O)OP(=O)(O)O)O)O; O=P(O)(O)OP(=O)(
    O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)(C2O)C    		 2'-C-methyluridine 5'-(trihydrogen diphosphate)
    6693
    5GT
    CHEMBL3818199
    ZINC000006657973    		 1 C9 H7 F3 N2 O InChI=1S/C9H7F3N2O/c10-9(
    11,12)5-1-2-6-7(3-5)14-8(
    15)4-13-6/h1-3,13H,4H2,(H
    ,14,15);
    DYBIQELZTJXUKA-UHFFFAOYSA-N    		 c1cc2c(cc1C(F)(F)F)NC(=O)CN2; FC(F)(F)c1
    ccc2NCC(=O)Nc2c1; FC(F)(F)c1ccc2c(c1)NC(
    CN2)=O    		 7-(trifluoromethyl)-3,4-dihydroquinoxalin-2(1H)-one
    6694
    5GU
    ZINC000019511980    		 1 C8 H7 Br N2 O InChI=1S/C8H7BrN2O/c9-5-1
    -2-6-7(3-5)11-8(12)4-10-6
    /h1-3,10H,4H2,(H,11,12);
    ZITQQDFTRWZLSH-UHFFFAOYSA-N    		 Brc1ccc2NCC(=O)Nc2c1; O=C2CNc1ccc(Br)cc1
    N2; c1cc2c(cc1Br)NC(=O)CN2    		 7-bromo-3,4-dihydroquinoxalin-2(1H)-one
    6695
    5GV
    CHEMBL3819225
    ZINC000035411550    		 1 C11 H12 N2 O3 InChI=1S/C11H12N2O3/c1-2-
    7-10(14)13-9-5-6(11(15)16
    )3-4-8(9)12-7/h3-5,7,12H,
    2H2,1H3,(H,13,14)(H,15,16
    )/t7-/m1/s1;
    RSQRDVPENVGBIX-SSDOTTSWSA-N    		 O=C1C(Nc2c(N1)cc(cc2)C(O)=O)CC; CC[C@@H]
    1C(=O)Nc2cc(ccc2N1)C(=O)O; CCC1C(=O)Nc2c
    c(ccc2N1)C(=O)O; CC[C@H]1Nc2ccc(cc2NC1=O
    )C(O)=O; CC[CH]1Nc2ccc(cc2NC1=O)C(O)=O    		 (2R)-2-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid
    6696
    5GW
    ZINC000098208517    		 2 C15 H18 N2 O12 P2 InChI=1S/C15H18N2O12P2/c1
    8-11-10(7-27-31(25,26)29-
    30(22,23)24)28-14(12(11)1
    9)17-6-9(13(20)16-15(17)2
    1)8-4-2-1-3-5-8/h1-6,10-1
    2,14,18-19H,7H2,(H,25,26)
    (H,16,20,21)(H2,22,23,24)
    /t10-,11-,12-,14-/m1/s1;
    YEGUYIFHFHBENO-HKUMRIAESA-N    		 c1ccc(cc1)C2=CN(C(=O)NC2=O)C3C(C(C(O3)CO
    P(=O)(O)OP(=O)(O)O)O)O; O[C@H]1[C@@H](O)
    [C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)
    N2C=C(C(=O)NC2=O)c3ccccc3; c1ccc(cc1)C2=
    CN(C(=O)NC2=O)[C@H]3[C@@H]([C@@H]([C@H](
    O3)COP(=O)(O)OP(=O)(O)O)O)O; O[CH]1[CH](
    O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2
    C=C(C(=O)NC2=O)c3ccccc3; O=P(O)(O)OP(=O)
    (O)OCC3OC(N2C(=O)NC(=O)C(c1ccccc1)=C2)C(
    O)C3O    		 5-phenyluridine 5'-(trihydrogen diphosphate)
    6697
    5GX
    ZINC000263620546    		 1 C21 H18 Cl N7 InChI=1S/C21H18ClN7/c1-13
    -16(12-28(2)27-13)20-25-1
    9-18(17(22)9-23-21(19)26-
    20)15-8-24-29(11-15)10-14
    -6-4-3-5-7-14/h3-9,11-12H
    ,10H2,1-2H3,(H,23,25,26);
    IDYBEIZHMAGVLB-UHFFFAOYSA-N    		 Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)c4c
    nn(c4)Cc5ccccc5; Cn1cc(c(C)n1)c2[nH]c3nc
    c(Cl)c(c4cnn(Cc5ccccc5)c4)c3n2    		 7-(1-benzyl-1H-pyrazol-4-yl)-6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridine
    6698
    5GY
    ZINC000584904872    		 1 C14 H22 F N4 O8 P2 S InChI=1S/C14H21FN4O8P2S/c
    1-8-12(3-4-26-29(24,25)27
    -28(21,22)23)30-14(11(20)
    5-15)19(8)7-10-6-17-9(2)1
    8-13(10)16/h6,11,20H,3-5,
    7H2,1-2H3,(H4-,16,17,18,2
    1,22,23,24,25)/p+1/t11-/m
    1/s1;
    RCUDZGRKYWDHTO-LLVKDONJSA-O    		 Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(
    O)=O)sc2[C@H](O)CF)c(N)n1; Cc1ncc(C[n+]2
    c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](
    O)CF)c(N)n1; Cc1c(sc([n+]1Cc2cnc(nc2N)C)
    C(CF)O)CCOP(=O)(O)OP(=O)(O)O; Cc1c(sc([n
    +]1Cc2cnc(nc2N)C)[C@@H](CF)O)CCOP(=O)(O)
    OP(=O)(O)O; Nc1c(cnc(C)n1)C[n+]2c(c(sc2C
    (O)CF)CCOP(=O)(O)OP(O)(=O)O)C    		 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(1R)-2-fluoro-1-hydroxyethyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
    6699
    5GZ
    CHEMBL3087804
    ZINC000095921236    		 4 C18 H22 Cl N3 O5 S InChI=1S/C18H22ClN3O5S/c1
    -3-21(4-2)13-12-20-28(25,
    26)15-10-8-14(9-11-15)27-
    18-16(19)6-5-7-17(18)22(2
    3)24/h5-11,20H,3-4,12-13H
    2,1-2H3;
    NBPRMWUQGSKNES-UHFFFAOYSA-N    		 CCN(CC)CCNS(=O)(=O)c1ccc(cc1)Oc2c(cccc2C
    l)[N+](=O)[O-]; Clc2cccc(c2Oc1ccc(cc1)S(
    =O)(=O)NCCN(CC)CC)N(=O)=O; CCN(CC)CCN[S]
    (=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+]([O-])=O)
    cc1    		 4-(2-chloro-6-nitrophenoxy)-N-[2-(diethylamino)ethyl]benzenesulfonamide
    6700
    5H
    ZINC000016051793    		 2 C16 H13 Br N2 O3 S3 InChI=1S/C16H13BrN2O3S3/c
    17-12-8-6-11(7-9-12)10-14
    -15(20)19(16(23)24-14)18-
    25(21,22)13-4-2-1-3-5-13/
    h1-9,14,18H,10H2/t14-/m1/
    s1;
    ZUOVUVKEEZXELB-CQSZACIVSA-N    		 O=S(=O)(NN1C(=O)C(SC1=S)Cc2ccc(Br)cc2)c3
    ccccc3; c1ccc(cc1)S(=O)(=O)NN2C(=O)[C@H]
    (SC2=S)Cc3ccc(cc3)Br; Brc1ccc(C[C@H]2SC(
    =S)N(N[S](=O)(=O)c3ccccc3)C2=O)cc1; c1cc
    c(cc1)S(=O)(=O)NN2C(=O)C(SC2=S)Cc3ccc(cc
    3)Br; Brc1ccc(C[CH]2SC(=S)N(N[S](=O)(=O)
    c3ccccc3)C2=O)cc1    		 5R-(4-BROMOPHENYLMETHYL)-3-(BENZENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE
    6701
    5H0
    CHEMBL1397935
    ZINC000000601259    		 6 C22 H26 N2 O4 S InChI=1S/C22H26N2O4S/c1-1
    5(25)28-20-21(16-9-11-17(
    27-4)12-10-16)29-19-8-6-5
    -7-18(19)24(22(20)26)14-1
    3-23(2)3/h5-12,20-21H,13-
    14H2,1-4H3/t20-,21+/m0/s1;
    HSUGRBWQSSZJOP-LEWJYISDSA-N    		 COc1ccc(cc1)[CH]2Sc3ccccc3N(CCN(C)C)C(=O
    )[CH]2OC(C)=O; CC(=O)O[C@H]1[C@H](Sc2ccc
    cc2N(C1=O)CCN(C)C)c3ccc(cc3)OC; COc1ccc(
    cc1)[C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2
    OC(C)=O; CN(C)CCN1c2ccccc2SC(C(OC(C)=O)C
    1=O)c1ccc(OC)cc1; CC(=O)OC1C(Sc2ccccc2N(
    C1=O)CCN(C)C)c3ccc(cc3)OC    		 (2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
    6702
    5H1
    CHEMBL404923
    ZINC000000395637    		 2 C8 H7 N O InChI=1S/C8H7NO/c10-7-1-2
    -8-6(5-7)3-4-9-8/h1-5,9-1
    0H;
    LMIQERWZRIFWNZ-UHFFFAOYSA-N    		 Oc1ccc2[nH]ccc2c1; c1cc2c(cc[nH]2)cc1O;
    Oc1cc2c(cc1)ncc2    		 1H-indol-5-ol;
    5-hydroxyindole
    6703
    5H2
    CHEMBL3770332
    ZINC000115096912    		 2 C22 H17 Cl N4 O3 S InChI=1S/C22H17ClN4O3S/c1
    -29-22(28)25-14-6-7-15-18
    (11-14)30-9-8-13-10-19(31
    -20(13)15)21-26-24-12-27(
    21)17-5-3-2-4-16(17)23/h2
    -7,10-12H,8-9H2,1H3,(H,25
    ,28);
    IMSBGZSMSGCJBM-UHFFFAOYSA-N    		 COC(=O)Nc1ccc2c(OCCc3cc(sc23)c4nncn4c5cc
    ccc5Cl)c1; COC(=O)Nc1ccc-2c(c1)OCCc3c2sc
    (c3)c4nncn4c5ccccc5Cl; c2cc1c3c(CCOc1cc2
    NC(=O)OC)cc(s3)c4n(cnn4)c5c(cccc5)Cl    		 methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate
    6704
    5H3
    CHEMBL3125048
    ZINC000098208518    		 4 C20 H20 F N3 S InChI=1S/C20H20FN3S/c21-1
    7-6-1-4-15(12-17)9-10-23-
    14-16-5-2-7-18(13-16)24-2
    0(22)19-8-3-11-25-19/h1-8
    ,11-13,23H,9-10,14H2,(H2,
    22,24);
    QJSHZJYEBIUVCD-UHFFFAOYSA-N    		 c1cc(cc(c1)F)CCNCc2cccc(c2)NC(=N)c3cccs3
    ; Fc1cccc(c1)CCNCc2cc(ccc2)NC(=[N@H])c3s
    ccc3; [H]/N=C(\c1cccs1)/Nc2cccc(c2)CNCCc
    3cccc(c3)F; Fc1cccc(CCNCc2cccc(NC(=N)c3s
    ccc3)c2)c1    		 N-[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]thiophene-2-carboximidamide
    6705
    5H4
    CHEMBL3125049
    ZINC000098208519    		 5 C22 H24 F N3 S InChI=1S/C22H24FN3S/c1-2-
    26(12-11-17-6-3-8-19(23)1
    4-17)16-18-7-4-9-20(15-18
    )25-22(24)21-10-5-13-27-2
    1/h3-10,13-15H,2,11-12,16
    H2,1H3,(H2,24,25);
    DFFRHUPAEPPGQC-UHFFFAOYSA-N    		 Fc1cccc(c1)CCN(CC)Cc2cc(ccc2)NC(=[N@H])c
    3sccc3; CCN(CCc1cccc(c1)F)Cc2cccc(c2)NC(
    =N)c3cccs3; [H]/N=C(\c1cccs1)/Nc2cccc(c2
    )CN(CC)CCc3cccc(c3)F; CCN(CCc1cccc(F)c1)
    Cc2cccc(NC(=N)c3sccc3)c2    		 N-[3-({ethyl[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]thiophene-2-carboximidamide
    6706
    5H5
    CHEMBL3771364    		 2 C19 H22 N6 O3 InChI=1S/C19H22N6O3/c1-11
    (2)25-19(21-10-22-25)15-9
    -24-6-7-27-16-8-13(28-12(
    3)17(20)26)4-5-14(16)18(2
    4)23-15/h4-5,8-12H,6-7H2,
    1-3H3,(H2,20,26)/t12-/m0/
    s1;
    SIKYDKLGPWRPMZ-LBPRGKRZSA-N    		 C(=O)(C(C)Oc4ccc3c1n(cc(n1)c2n(C(C)C)ncn
    2)CCOc3c4)N; CC(C)n1c(ncn1)c2cn3c(n2)-c4
    ccc(cc4OCC3)OC(C)C(=O)N; CC(C)n1ncnc1c2c
    n3CCOc4cc(O[CH](C)C(N)=O)ccc4c3n2; CC(C)
    n1ncnc1c2cn3CCOc4cc(O[C@@H](C)C(N)=O)ccc
    4c3n2; C[C@@H](C(=O)N)Oc1ccc-2c(c1)OCCn3
    c2nc(c3)c4ncnn4C(C)C    		 (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide;
    GDC-0326
    6707
    5H6
    ZINC000022176002    		 1 C8 H4 Cl N O3 S InChI=1S/C8H4ClNO3S/c9-7-
    2-1-6(14-7)5-3-4(8(11)12)
    10-13-5/h1-3H,(H,11,12);
    JMQBVJRNJFBDFK-UHFFFAOYSA-N    		 OC(=O)c1cc(on1)c2sc(Cl)cc2; c2c(c1cc(C(O
    )=O)no1)sc(c2)Cl; c1cc(sc1c2cc(no2)C(=O)
    O)Cl    		 5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carboxylic acid
    6708
    5H7
    CHEMBL3651966
    DB14943
    ZINC000116907270    		 1 C24 H23 F3 N4 O InChI=1S/C24H23F3N4O/c1-1
    3-9-14(11-15(28)10-13)16-
    7-8-29-12-21(16)31-24(32)
    20-6-5-19(27)23(30-20)22-
    17(25)3-2-4-18(22)26/h2-8
    ,12-15H,9-11,28H2,1H3,(H,
    31,32)/t13-,14+,15-/m0/s1;
    VRQXRVAKPDCRCI-ZNMIVQPWSA-N    		 C4(C)CC(N)CC(c3c(NC(c1nc(c(cc1)F)c2c(ccc
    c2F)F)=O)cncc3)C4; C[C@H]1C[C@H](C[C@H](
    C1)N)c2ccncc2NC(=O)c3ccc(c(n3)c4c(cccc4F
    )F)F; C[CH]1C[CH](N)C[CH](C1)c2ccncc2NC(
    =O)c3ccc(F)c(n3)c4c(F)cccc4F; C[C@@H]1C[
    C@H](N)C[C@@H](C1)c2ccncc2NC(=O)c3ccc(F)
    c(n3)c4c(F)cccc4F; CC1CC(CC(C1)N)c2ccncc
    2NC(=O)c3ccc(c(n3)c4c(cccc4F)F)F    		 N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
    6709
    5H8
    CHEMBL3558978
    ZINC000299844712    		 1 C21 H34 N3 O7 P InChI=1S/C21H34N3O7P/c1-1
    4(2)11-16(18(25)23-17(19(
    26)27)21(3,4)5)24-32(29,3
    0)13-22-20(28)31-12-15-9-
    7-6-8-10-15/h6-10,14,16-1
    7H,11-13H2,1-5H3,(H,22,28
    )(H,23,25)(H,26,27)(H2,24
    ,29,30)/t16-,17+/m0/s1;
    UVHGRCZPFAMOFG-DLBZAZTESA-N    		 CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)
    C(=O)N[CH](C(O)=O)C(C)(C)C; c1ccc(COC(=O
    )NCP(=O)(O)NC(C(NC(C(=O)O)C(C)(C)C)=O)CC
    (C)C)cc1; CC(C)CC(C(=O)NC(C(=O)O)C(C)(C)
    C)NP(=O)(CNC(=O)OCc1ccccc1)O; CC(C)C[C@@
    H](C(=O)N[C@H](C(=O)O)C(C)(C)C)NP(=O)(CN
    C(=O)OCc1ccccc1)O; CC(C)C[C@H](N[P](O)(=
    O)CNC(=O)OCc1ccccc1)C(=O)N[C@H](C(O)=O)C
    (C)(C)C    		 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-3-methyl-L-valine;
    (6S,9S)-1-(benzyloxy)-9-(tert-butyl)-6-isobutyl-4-oxido-1,4,7-trioxo-2,5,8-triaza-4-phosphadecan-10-oate
    6710
    5H9
    CHEMBL3558981
    ZINC000299844532    		 1 C22 H36 N3 O7 P InChI=1S/C22H36N3O7P/c1-1
    5(2)11-17(19(26)24-18(20(
    27)28)12-22(3,4)5)25-33(3
    0,31)14-23-21(29)32-13-16
    -9-7-6-8-10-16/h6-10,15,1
    7-18H,11-14H2,1-5H3,(H,23
    ,29)(H,24,26)(H,27,28)(H2
    ,25,30,31)/t17-,18-/m0/s1;
    DFAPONQEYRMEDO-ROUUACIJSA-N    		 CC(C)CC(C(=O)NC(CC(C)(C)C)C(=O)O)NP(=O)(
    CNC(=O)OCc1ccccc1)O; c1ccc(COC(=O)NCP(=O
    )(O)NC(C(NC(C(=O)O)CC(C)(C)C)=O)CC(C)C)c
    c1; CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccc
    cc1)C(=O)N[CH](CC(C)(C)C)C(O)=O; CC(C)C[
    C@@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)O)NP(=
    O)(CNC(=O)OCc1ccccc1)O; CC(C)C[C@H](N[P]
    (O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC
    (C)(C)C)C(O)=O    		 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-4-methyl-L-leucine;
    (6S,9S)-1-(benzyloxy)-6-isobutyl-9-neopentyl-4-oxido-1,4,7-trioxo-2,5,8-triaza-4-phosphadecan-10-oate
    6711
    5HA
    CHEMBL378225
    ZINC000014960423    		 3 C31 H38 N4 O5 S InChI=1S/C31H38N4O5S/c1-2
    1(23-12-8-5-9-13-23)33-30
    (37)24-17-25(19-27(18-24)
    35(2)41(3,39)40)31(38)34-
    28(16-22-10-6-4-7-11-22)2
    9(36)20-32-26-14-15-26/h4
    -13,17-19,21,26,28-29,32,
    36H,14-16,20H2,1-3H3,(H,3
    3,37)(H,34,38)/t21-,28+,2
    9-/m1/s1;
    VPNIQGRFZCTBEZ-SPTGULJVSA-N    		 C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=
    O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CN
    C4CC4)O; C[CH](NC(=O)c1cc(cc(c1)C(=O)N[C
    H](Cc2ccccc2)[CH](O)CNC3CC3)N(C)[S](C)(=
    O)=O)c4ccccc4; C[C@@H](NC(=O)c1cc(cc(c1)
    C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC3CC3)N
    (C)[S](C)(=O)=O)c4ccccc4; CC(c1ccccc1)NC
    (=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(Cc
    3ccccc3)C(CNC4CC4)O; O=S(=O)(N(c2cc(cc(C
    (=O)NC(c1ccccc1)C)c2)C(=O)NC(C(O)CNC3CC3
    )Cc4ccccc4)C)C    		 N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE
    6712
    5HB
    ZINC000584904767    		 2 C24 H28 N2 O2 S InChI=1S/C24H28N2O2S/c1-2
    5(29(27,28)24-14-13-22-11
    -5-6-12-23(22)16-24)17-21
    -10-7-15-26(19-21)18-20-8
    -3-2-4-9-20/h2-6,8-9,11-1
    4,16,21H,7,10,15,17-19H2,
    1H3/t21-/m0/s1;
    BZENTEFFWGJVPW-NRFANRHFSA-N    		 C4N(Cc1ccccc1)CC(CN(C)S(=O)(=O)c3ccc2c(c
    ccc2)c3)CC4; CN(CC1CCCN(C1)Cc2ccccc2)S(=
    O)(=O)c3ccc4ccccc4c3; CN(C[C@@H]1CCCN(C1
    )Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3; CN(C
    [C@@H]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3cc
    c4ccccc4c3; CN(C[CH]1CCCN(C1)Cc2ccccc2)[
    S](=O)(=O)c3ccc4ccccc4c3    		 N-{[(3R)-1-benzylpiperidin-3-yl]methyl}-N-methylnaphthalene-2-sulfonamide
    6713
    5HC
    ZINC000004096272    		 0 C10 H16 N3 O8 P InChI=1S/C10H16N3O8P/c11-
    9-5(3-14)2-13(10(16)12-9)
    8-1-6(15)7(21-8)4-20-22(1
    7,18)19/h2,6-8,14-15H,1,3
    -4H2,(H2,11,12,16)(H2,17,
    18,19)/t6-,7+,8+/m0/s1;
    BTIWPBKNTZFNRI-XLPZGREQSA-N    		 NC1=NC(=O)N(C=C1CO)[C@H]2C[C@H](O)[C@@H]
    (CO[P](O)(O)=O)O2; NC1=NC(=O)N(C=C1CO)[C
    H]2C[CH](O)[CH](CO[P](O)(O)=O)O2; C1C(C(
    OC1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)O)O; O=
    P(O)(O)OCC2OC(N1C(=O)N=C(N)C(=C1)CO)CC2O
    ; C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N
    )CO)COP(=O)(O)O)O    		 2'-deoxy-5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate)
    6714
    5HD
    DB07171
    ZINC000053683860    		 1 C11 H24 O3 InChI=1S/C11H24O3/c12-8-3
    -1-5-11(7-10-14)6-2-4-9-1
    3/h11-14H,1-10H2;
    VICIXNZSEUYGFV-UHFFFAOYSA-N    		 OCCCCC(CCO)CCCCO; C(CCO)CC(CCCCO)CCO 5-(2-hydroxyethyl)nonane-1,9-diol
    6715
    5HE
    DB07172
    ZINC000008860440    		 3 C20 H30 O3 InChI=1S/C20H30O3/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-16-19(21)17-15-18-20(22
    )23/h3-4,6-7,9-10,12-14,1
    6,19,21H,2,5,8,11,15,17-1
    8H2,1H3,(H,22,23)/b4-3-,7
    -6-,10-9-,13-12-,16-14+/t
    19-/m0/s1;
    FTAGQROYQYQRHF-CBVHGRPESA-N    		 CC\C=C/C\C=C/C\C=C/C\C=C/C=C/[C@@H](CCCC
    (=O)O)O; O=C(O)CCCC(O)/C=C/C=C\C\C=C/C\C
    =C/C\C=C/CC; CCC=CCC=CCC=CCC=CC=C[CH](O)
    CCCC(O)=O; CC\C=C/C/C=C\C\C=C/C/C=C\C=C\
    [C@H](O)CCCC(O)=O; CCC=CCC=CCC=CCC=CC=CC
    (CCCC(=O)O)O    		 (5R,6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoic acid
    6716
    5HF
    ZINC000584904815    		 2 C26 H32 N2 O3 S InChI=1S/C26H32N2O3S/c1-3
    1-17-16-28(32(29,30)26-14
    -13-24-11-5-6-12-25(24)18
    -26)21-23-10-7-15-27(20-2
    3)19-22-8-3-2-4-9-22/h2-6
    ,8-9,11-14,18,23H,7,10,15
    -17,19-21H2,1H3/t23-/m0/s
    1;
    NIHBOOKOQZGYSF-QHCPKHFHSA-N    		 COCCN(C[C@H]1CCCN(C1)Cc2ccccc2)S(=O)(=O)
    c3ccc4ccccc4c3; COCCN(C[C@H]1CCCN(C1)Cc2
    ccccc2)[S](=O)(=O)c3ccc4ccccc4c3; COCCN(
    C[CH]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc
    4ccccc4c3; COCCN(CC1CCCN(C1)Cc2ccccc2)S(
    =O)(=O)c3ccc4ccccc4c3; C4N(Cc1ccccc1)CC(
    CN(CCOC)S(=O)(=O)c3ccc2c(cccc2)c3)CC4    		 N-{[(3S)-1-benzylpiperidin-3-yl]methyl}-N-(2-methoxyethyl)naphthalene-2-sulfonamide
    6717
    5HG
    CHEMBL484
    DB13868
    ZINC000021297308    		 2 C8 H12 N5 O4 P InChI=1S/C8H12N5O4P/c9-7-
    6-8(11-3-10-7)13(4-12-6)1
    -2-17-5-18(14,15)16/h3-4H
    ,1-2,5H2,(H2,9,10,11)(H2,
    14,15,16);
    SUPKOOSCJHTBAH-UHFFFAOYSA-N    		 O=P(O)(O)COCCn1c2ncnc(c2nc1)N; c1nc(c2c(
    n1)n(cn2)CCOCP(=O)(O)O)N; Nc1ncnc2n(CCOC
    [P](O)(O)=O)cnc12    		 {[2-(6-AMINO-9H-PURIN-9-YL)ETHOXY]METHYL}PHOSPHONIC ACID
    6718
    5HH    		 2 C23 H26 N2 O2 S InChI=1S/C23H26N2O2S/c26-
    28(27,23-13-12-21-10-4-5-
    11-22(21)15-23)24-16-20-9
    -6-14-25(18-20)17-19-7-2-
    1-3-8-19/h1-5,7-8,10-13,1
    5,20,24H,6,9,14,16-18H2/t
    20-/m0/s1;
    LOOROLBHYLIWTF-FQEVSTJZSA-N    		 c1ccc(cc1)CN2CCC[C@H](C2)CNS(=O)(=O)c3cc
    c4ccccc4c3; O=[S](=O)(NC[C@@H]1CCCN(C1)C
    c2ccccc2)c3ccc4ccccc4c3; c1ccc(cc1)CN2CC
    CC(C2)CNS(=O)(=O)c3ccc4ccccc4c3; O=[S](=
    O)(NC[CH]1CCCN(C1)Cc2ccccc2)c3ccc4ccccc4
    c3; c1cc2c(cc1)cc(cc2)S(=O)(=O)NCC3CCCN(
    C3)Cc4ccccc4    		 N-{[(3R)-1-benzylpiperidin-3-yl]methyl}naphthalene-2-sulfonamide
    6719
    5HI
    CHEMBL487631
    ZINC000024973317    		 8 C28 H34 F N3 O6 InChI=1S/C28H34FN3O6/c1-1
    7(2)26-25(28(38)30-23(16-
    33)18-6-4-3-5-7-18)31-27(
    19-8-10-20(29)11-9-19)32(
    26)13-12-21(34)14-22(35)1
    5-24(36)37/h3-11,17,21-23
    ,33-35H,12-16H2,1-2H3,(H,
    30,38)(H,36,37)/t21-,22-,
    23-/m1/s1;
    YBLASZBVZVCRFU-DNVJHFABSA-N    		 CC(C)c1n(CC[CH](O)C[CH](O)CC(O)=O)c(nc1C
    (=O)N[CH](CO)c2ccccc2)c3ccc(F)cc3; CC(C)
    c1c(nc(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc2)F)
    C(=O)NC(CO)c3ccccc3; O=C(O)CC(O)CC(O)CCn
    2c(c(nc2c1ccc(F)cc1)C(=O)NC(c3ccccc3)CO)
    C(C)C; CC(C)c1c(nc(n1CC[C@H](C[C@H](CC(=
    O)O)O)O)c2ccc(cc2)F)C(=O)N[C@H](CO)c3ccc
    cc3; CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)
    =O)c(nc1C(=O)N[C@H](CO)c2ccccc2)c3ccc(F)
    cc3    		 (3R,5R)-7-[2-(4-fluorophenyl)-4-{[(1S)-2-hydroxy-1-phenylethyl]carbamoyl}-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid
    6720
    5HJ
    ZINC000019926907    		 1 C13 H15 N O2 S InChI=1S/C13H15NO2S/c1-16
    -11-6-2-9(3-7-11)13-14(10
    -4-5-10)12(15)8-17-13/h2-
    3,6-7,10,13H,4-5,8H2,1H3/
    t13-/m1/s1;
    LFCBYPLPSCPFNK-CYBMUJFWSA-N    		 COc1ccc(cc1)[C@@H]2N(C(=O)CS2)C3CC3; COc
    1ccc(cc1)C2N(C(=O)CS2)C3CC3; COc1ccc(cc1
    )[C@H]2SCC(=O)N2C3CC3; COc1ccc(cc1)[CH]2
    SCC(=O)N2C3CC3; c3(C1N(C(=O)CS1)C2CC2)cc
    c(cc3)OC    		 (2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
    6721
    5HK
    CHEMBL562875
    ZINC000034072671    		 1 C24 H22 N4 O5 InChI=1S/C24H22N4O5/c1-27
    (2)23(29)11-14-4-8-18-20(
    10-14)26-24(30)17-7-5-15(
    12-19(17)25-18)16-6-9-21(
    28(31)32)22(13-16)33-3/h4
    -10,12-13,25H,11H2,1-3H3,
    (H,26,30);
    FDMSWGUJFDPKLS-UHFFFAOYSA-N    		 CN(C)C(=O)Cc1ccc2c(c1)NC(=O)c3ccc(cc3N2)
    c4ccc(c(c4)OC)[N+](=O)[O-]; COc1cc(ccc1[
    N+]([O-])=O)c2ccc3C(=O)Nc4cc(CC(=O)N(C)C
    )ccc4Nc3c2; [O-][N+](=O)c1ccc(cc1OC)c4cc
    3Nc2c(cc(cc2)CC(=O)N(C)C)NC(=O)c3cc4    		 2-[3-(3-methoxy-4-nitrophenyl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]-N,N-dimethylacetamide
    6722
    5HL
    ZINC000013566697    		 1 C15 H18 N2 O InChI=1S/C15H18N2O/c1-2-1
    0-4-3-5-11-8-12(9-16-13-6
    -7-13)15(18)17-14(10)11/h
    3-5,8,13,16H,2,6-7,9H2,1H
    3,(H,17,18);
    NRYCDZCJUHABBD-UHFFFAOYSA-N    		 CCc1cccc2c1NC(=O)C(=C2)CNC3CC3; c3cc2C=C
    (CNC1CC1)C(Nc2c(CC)c3)=O; CCc1cccc2C=C(C
    NC3CC3)C(=O)Nc12    		 3-[(cyclopropylamino)methyl]-8-ethylquinolin-2(1H)-one
    6723
    5HM
    ZINC000098208520    		 5 C10 H16 N3 O9 P InChI=1S/C10H16N3O9P/c11-
    8-4(2-14)1-13(10(17)12-8)
    9-7(16)6(15)5(22-9)3-21-2
    3(18,19)20/h1,5-7,9,14-16
    H,2-3H2,(H2,11,12,17)(H2,
    18,19,20)/t5-,6-,7-,9-/m1
    /s1;
    KPUOHXMVCZBWQC-JXOAFFINSA-N    		 NC1=NC(=O)N(C=C1CO)[CH]2O[CH](CO[P](O)(O
    )=O)[CH](O)[CH]2O; O=P(O)(O)OCC2OC(N1C(=
    O)N=C(N)C(=C1)CO)C(O)C2O; C1=C(C(=NC(=O)
    N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O
    )O)O)O)N)CO; NC1=NC(=O)N(C=C1CO)[C@@H]2O
    [C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O; C1
    =C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O
    )N)CO    		 5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate);
    5-hydroxymethylcytidine 5'-monophosphate
    6724
    5HN
    CHEMBL2146902
    ZINC000000332673    		 4 C6 H5 N O3 InChI=1S/C6H5NO3/c8-5-1-4
    (6(9)10)2-7-3-5/h1-3,8H,(
    H,9,10);
    ATTDCVLRGFEHEO-UHFFFAOYSA-N    		 Oc1cncc(c1)C(O)=O; O=C(O)c1cncc(O)c1; c1
    c(cncc1O)C(=O)O    		 5-hydroxypyridine-3-carboxylic acid;
    5-Hydroxynicotinic Acid
    6725
    5HO
    ZINC000009302927    		 1 C11 H12 Cl N3 O2 InChI=1S/C11H12ClN3O2/c12
    -8-3-4-9(13-7-8)14-10(16)
    11(17)15-5-1-2-6-15/h3-4,
    7H,1-2,5-6H2,(H,13,14,16);
    LBTQVDWFWLGFOP-UHFFFAOYSA-N    		 Clc1ccc(NC(=O)C(=O)N2CCCC2)nc1; c1cc(ncc
    1Cl)NC(=O)C(=O)N2CCCC2; c1(ccc(nc1)NC(C(
    N2CCCC2)=O)=O)Cl    		 N-(5-chloropyridin-2-yl)-2-oxo-2-(pyrrolidin-1-yl)acetamide
    6726
    5HP    		 0 C5 H7 N O3 InChI=1/C5H7NO3/c7-4-2-1-
    3(6-4)5(8)9/h3H,1-2H2,(H,
    6,7)(H,8,9)/t3-/m0/s1/f/h
    6,8H;
    ODHCTXKNWHHXJC-NEWVVPMODF    		 C1CC(=O)N[C@@H]1C(=O)O; OC(=O)[CH]1CCC(=
    O)N1; O=C(O)C1NC(=O)CC1; OC(=O)[C@@H]1CC
    C(=O)N1; C1CC(=O)NC1C(=O)O    		 PYROGLUTAMIC ACID
    6727
    5HQ
    ZINC000012370509    		 1 C10 H10 N2 O InChI=1S/C10H10N2O/c11-6-
    8-3-4-9(12-7-8)10-2-1-5-1
    3-10/h1-5,7H,6,11H2;
    WEPDEUMTQHBFOQ-UHFFFAOYSA-N    		 c2(c1occc1)ncc(CN)cc2; NCc1ccc(nc1)c2occ
    c2; c1cc(oc1)c2ccc(cn2)CN    		 1-[6-(furan-2-yl)pyridin-3-yl]methanamine
    6728
    5HR    		 1 C9 H15 N2 O3 P InChI=1S/C9H15N2O3P/c10-9
    (15(12,13)14)7-11-6-8-4-2
    -1-3-5-8/h1-5,9,11H,6-7,1
    0H2,(H2,12,13,14)/t9-/m1/
    s1;
    TYSJLDXCWVWYDI-SECBINFHSA-N    		 N[CH](CNCc1ccccc1)[P](O)(O)=O; N(Cc1cccc
    c1)CC(P(=O)(O)O)N; N[C@@H](CNCc1ccccc1)[
    P](O)(O)=O; c1ccc(cc1)CNC[C@H](N)P(=O)(O
    )O; c1ccc(cc1)CNCC(N)P(=O)(O)O    		 [(1R)-1-amino-2-(benzylamino)ethyl]phosphonic acid
    6729
    5HS
    ZINC000584905064    		 1 C11 H12 N2 O InChI=1S/C11H12N2O/c1-9-8
    -14-13-11(9)5-4-10-3-2-6-
    12-7-10/h2-3,6-8H,4-5H2,1
    H3;
    ZUKCCHMCKBWNOY-UHFFFAOYSA-N    		 c2ncc(CCc1c(con1)C)cc2; Cc1conc1CCc2cccn
    c2    		 3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine
    6730
    5HT    		 0 C10 H16 N2 O6 InChI=1S/C10H16N2O6/c1-10
    (17)4-12(9(16)11-8(10)15)
    7-2-5(14)6(3-13)18-7/h5-7
    ,13-14,17H,2-4H2,1H3,(H,1
    1,15,16)/t5-,6+,7+,10+/m0
    /s1;
    MRODUHNLAXSPFV-MPXCPUAZSA-N    		 C[C@]1(CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H]
    (O2)CO)O)O; O=C1N(CC(O)(C(=O)N1)C)C2OC(C
    (O)C2)CO; C[C]1(O)CN([CH]2C[CH](O)[CH](C
    O)O2)C(=O)NC1=O; CC1(CN(C(=O)NC1=O)C2CC(
    C(O2)CO)O)O; C[C@@]1(O)CN([C@H]2C[C@H](O
    )[C@@H](CO)O2)C(=O)NC1=O    		 5-HYDROXY-THYMIDINE
    6731
    5HU
    CHEMBL1160818
    DB03846
    ZINC000013538464    		 13 C10 H15 N2 O9 P InChI=1S/C10H15N2O9P/c13-
    3-5-2-12(10(16)11-9(5)15)
    8-1-6(14)7(21-8)4-20-22(1
    7,18)19/h2,6-8,13-14H,1,3
    -4H2,(H,11,15,16)(H2,17,1
    8,19)/t6-,7+,8+/m0/s1;
    WEBVWKFGRVLCNS-XLPZGREQSA-N    		 C1C(C(OC1N2C=C(C(=O)NC2=O)CO)COP(=O)(O)O
    )O; OCC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O
    )=O)O2)C(=O)NC1=O; C1[C@@H]([C@H](O[C@H]
    1N2C=C(C(=O)NC2=O)CO)COP(=O)(O)O)O; OCC1
    =CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)
    O2)C(=O)NC1=O; O=C1NC(=O)N(C=C1CO)C2OC(C
    (O)C2)COP(=O)(O)O    		 5-HYDROXYMETHYLURIDINE-2'-DEOXY-5'-MONOPHOSPHATE
    6732
    5HV
    CHEMBL204021
    DB06311
    ZINC000003842798    		 2 C36 H38 F4 N4 O2 S InChI=1S/C36H38F4N4O2S/c1
    -3-42(4-2)20-21-43(22-25-
    8-12-27(13-9-25)28-14-16-
    29(17-15-28)36(38,39)40)3
    3(45)23-44-32-7-5-6-31(32
    )34(46)41-35(44)47-24-26-
    10-18-30(37)19-11-26/h8-1
    9H,3-7,20-24H2,1-2H3;
    WDPFJWLDPVQCAJ-UHFFFAOYSA-N    		 CCN(CC)CCN(Cc2ccc(c1ccc(C(F)(F)F)cc1)cc2
    )C(=O)CN3C(=NC(C4=C3CCC4)=O)SCc5ccc(cc5)
    F; CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(
    F)F)C(=O)CN3C4=C(CCC4)C(=O)N=C3SCc5ccc(c
    c5)F; CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(
    F)(F)F)C(=O)CN3C4=C(CCC4)C(=O)N=C3SCc5cc
    c(F)cc5    		 N-[2-(diethylamino)ethyl]-2-{2-[(4-fluorobenzyl)sulfanyl]-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl}-N-{[ 4'-(trifluoromethyl)biphenyl-4-yl]methyl}acetamide;
    Darapladib
    6733
    5HW
    ZINC000584904863    		 2 C20 H22 O2 InChI=1S/C20H22O2/c1-14-3
    -2-4-17(13-14)20(15-5-9-1
    8(21)10-6-15)16-7-11-19(2
    2)12-8-16/h5-12,14,21-22H
    ,2-4,13H2,1H3/t14-/m1/s1;
    QUCLTMSWCMCJJC-CQSZACIVSA-N    		 C[CH]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
    ; Oc1ccc(cc1)/C(c2ccc(O)cc2)=C3/CC(CCC3)
    C; CC1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1
    ; C[C@@H]1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)
    O)C1; C[C@@H]1CCCC(C1)=C(c2ccc(O)cc2)c3c
    cc(O)cc3    		 4,4'-{[(3R)-3-methylcyclohexylidene]methanediyl}diphenol
    6734
    5HX    		 2 C22 H24 O InChI=1S/C22H24O/c23-20-1
    4-12-19(13-15-20)22(16-6-
    2-1-3-7-16)21-17-8-4-9-18
    (21)11-5-10-17/h1-3,6-7,1
    2-15,17-18,23H,4-5,8-11H2
    /b22-21-/t17-,18+;
    OEIKGQLRHZSEKK-UCLBXIDTSA-N    		 c1ccc(cc1)C(=C2C3CCCC2CCC3)c4ccc(cc4)O;
    C1C2CCCC(CC1)/C2=C(\c3ccc(O)cc3)c4ccccc4
    ; Oc1ccc(cc1)[C](c2ccccc2)=[C]3C4C[CH2]C
    C3CCC4    		 4-[(E)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(phenyl)methyl]phenol
    6735
    5HY
    ZINC000000901817    		 2 C5 H6 N2 O4 InChI=1S/C5H6N2O4/c8-3(9)
    1-2-4(10)7-5(11)6-2/h2H,1
    H2,(H,8,9)(H2,6,7,10,11)/
    t2-/m1/s1;
    DQQLZADYSWBCOX-UWTATZPHSA-N    		 OC(=O)C[CH]1NC(=O)NC1=O; OC(=O)C[C@H]1NC
    (=O)NC1=O; O=C1NC(=O)NC1CC(=O)O; C([C@@H
    ]1C(=O)NC(=O)N1)C(=O)O; C(C1C(=O)NC(=O)N
    1)C(=O)O    		 [(4R)-2,5-dioxoimidazolidin-4-yl]acetic acid;
    Hydantoin-5-acetic acid
    6736
    5HZ    		 2 C22 H24 O2 InChI=1S/C22H24O2/c23-19-
    11-7-17(8-12-19)22(18-9-1
    3-20(24)14-10-18)21-15-3-
    1-4-16(21)6-2-5-15/h7-16,
    23-24H,1-6H2/t15-,16+;
    HKDFNAQPYYZDPP-IYBDPMFKSA-N    		 c1cc(ccc1C(=C2C3CCCC2CCC3)c4ccc(cc4)O)O;
    Oc1ccc(cc1)[C](c2ccc(O)cc2)=[C]3C4C[CH2
    ]CC3CCC4; C1CCC\2CCCC1C/2=C(/c3ccc(O)cc3
    )c4ccc(cc4)O    		 4,4'-[(1s,5s)-bicyclo[3.3.1]non-9-ylidenemethanediyl]diphenol
    6737
    5I0    		 3 C21 H44 N7 O13 InChI=1S/C21H41N7O13/c1-4
    -21(37,18(35)36)15(41-16-
    8(26-2)12(33)9(30)5(3-29)
    39-16)17(38-4)40-14-7(28-
    20(24)25)10(31)6(27-19(22
    )23)11(32)13(14)34/h4-18,
    26,29-37H,3H2,1-2H3,(H4,2
    2,23,27)(H4,24,25,28)/p+3
    /t4-,5-,6+,7-,8-,9-,10+,1
    1-,12-,13+,14+,15-,16-,17
    -,21+/m0/s1;
    ATLHDHNZEMANQF-UQHZJGBMSA-Q    		 CC1C(C(C(O1)OC2C(C(C(C(C2O)O)NC(=[NH2+])
    N)O)NC(=[NH2+])N)OC3C(C(C(C(O3)CO)O)O)[N
    H2+]C)(C(O)O)O; C[NH2+][CH]1[CH](O)[CH](
    O)[CH](CO)O[CH]1O[CH]2[CH](O[CH](C)[C]2(
    O)C(O)O)O[CH]3[CH](O)[CH](O)[CH](NC(N)=[
    NH2+])[CH](O)[CH]3NC(N)=[NH2+]; C[NH2+][
    C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[
    C@H]2[C@@H](O[C@@H](C)[C@]2(O)C(O)O)O[C@
    H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[
    C@@H](O)[C@@H]3NC(N)=[NH2+]; C[C@H]1[C@@
    ]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([
    C@H]([C@@H]([C@H]2O)O)NC(=[NH2+])N)O)NC(
    =[NH2+])N)O[C@H]3[C@H]([C@@H]([C@H]([C@@
    H](O3)CO)O)O)[NH2+]C)(C(O)O)O    		 [(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{R},4~{R},5~{S})-2-[(1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-2,4-bis[[azaniumylidene(azanyl)methyl]amino]-3,5,6-tris(oxidanyl)cyclohexyl]oxy-4-[bis(oxidanyl)methyl]-5-methyl-4-oxidanyl-oxolan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-methyl-azanium;
    hydrated form of streptomycin
    6738
    5I1
    ZINC000584905065    		 4 C30 H34 Cl N7 O2 InChI=1S/C30H34ClN7O2/c1-
    37(2)15-6-10-27(39)34-21-
    13-11-20(12-14-21)29(40)3
    8-16-5-7-22(19-38)35-30-3
    3-18-25(31)28(36-30)24-17
    -32-26-9-4-3-8-23(24)26/h
    3-4,8-9,11-14,17-18,22,32
    H,5-7,10,15-16,19H2,1-2H3
    ,(H,34,39)(H,33,35,36)/t2
    2-/m1/s1;
    ZVKCKFIOVYZRHX-JOCHJYFZSA-N    		 CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC[C@H](
    C2)Nc3ncc(c(n3)c4c[nH]c5c4cccc5)Cl; CN(C
    )CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC[CH](C2)Nc
    3ncc(Cl)c(n3)c4c[nH]c5ccccc45; CN(C)CCCC
    (=O)Nc1ccc(cc1)C(=O)N2CCC[C@H](C2)Nc3ncc
    (Cl)c(n3)c4c[nH]c5ccccc45; CN(C)CCCC(=O)
    Nc1ccc(cc1)C(=O)N2CCCC(C2)Nc3ncc(c(n3)c4
    c[nH]c5c4cccc5)Cl    		 N-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide
    6739
    5I2
    CHEMBL57394
    ZINC000001673028    		 2 C10 H9 N InChI=1S/C10H9N/c11-10-7-
    3-5-8-4-1-2-6-9(8)10/h1-7
    H,11H2;
    RUFPHBVGCFYCNW-UHFFFAOYSA-N    		 Nc1cccc2ccccc12; c1ccc2c(c1)cccc2N naphthalen-1-amine
    6740
    5I4    		 2 C23 H19 F3 N6 O3 S2 InChI=1S/C23H19F3N6O3S2/c
    24-12-4-5-14(25)18(10-12)
    37(33,34)32-15-3-1-2-13(1
    9(15)26)20-21(16-6-7-29-2
    3(27)30-16)36-22(31-20)17
    -11-35-9-8-28-17/h1-7,10,
    17,28,32H,8-9,11H2,(H2,27
    ,29,30)/t17-/m0/s1;
    SQCVSCOLOVRLEJ-KRWDZBQOSA-N    		 c1cc(c(c(c1)NS(=O)(=O)c2cc(ccc2F)F)F)c3c
    (sc(n3)C4COCCN4)c5ccnc(n5)N; Nc1nccc(n1)
    c2sc(nc2c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)
    c3F)[CH]5COCCN5; Nc1nccc(n1)c2sc(nc2c3cc
    cc(N[S](=O)(=O)c4cc(F)ccc4F)c3F)[C@@H]5C
    OCCN5; c1cc(c(c(c1)NS(=O)(=O)c2cc(ccc2F)
    F)F)c3c(sc(n3)[C@@H]4COCCN4)c5ccnc(n5)N    		 ~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide
    6741
    5I5
    CHEMBL66280
    DB07173    		 4 C11 H13 I N4 O3 InChI=1S/C11H13IN4O3/c1-4
    -7(17)8(18)11(19-4)16-2-5
    (12)6-9(13)14-3-15-10(6)1
    6/h2-4,7-8,11,17-18H,1H3,
    (H2,13,14,15)/t4-,7-,8-,1
    1-/m1/s1;
    NTXUAWGNGBSCRS-TZQXKBMNSA-N    		 C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cc(c3c2n
    cnc3N)I)O)O; CC1C(C(C(O1)n2cc(c3c2ncnc3N
    )I)O)O; C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n
    2cc(I)c3c(N)ncnc23; C[CH]1O[CH]([CH](O)[
    CH]1O)n2cc(I)c3c(N)ncnc23; Ic2c1c(ncnc1n
    (c2)C3OC(C(O)C3O)C)N    		 7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE;
    5'-DEOXY-5-IODOTUBERCIDIN;
    (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(METHYL)TETRAHYDROFURAN-3,4-DIOL
    6742
    5I6    		 1 C15 H16 N2 O3 S InChI=1S/C15H16N2O3S/c1-2
    -3-8-20-11-6-4-10(5-7-11)
    9-12-13(14(18)19)17-15(16
    )21-12/h2,4-7H,1,3,8-9H2,
    (H2,16,17)(H,18,19);
    ALYKRFVTKKHDOO-UHFFFAOYSA-N    		 C=CCCOc1ccc(cc1)Cc2c(nc(s2)N)C(=O)O; Nc1
    sc(Cc2ccc(OCCC=C)cc2)c(n1)C(O)=O    		 2-azanyl-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
    6743
    5I7    		 2 C51 H86 N9 O16 P2 S InChI=1S/C51H85N9O16P2S/c
    1-5-9-10-11-12-13-14-15-1
    6-17-22-27-51(57-28-23-21
    -26-37(47(64)53-29-30-60(
    6-2,7-3)8-4)58-50(65)70-3
    1-36-24-19-18-20-25-36)75
    -44-42(62)39(74-49(44)79-
    51)33-72-78(68,69)76-77(6
    6,67)71-32-38-41(61)43(63
    )48(73-38)59-35-56-40-45(
    52)54-34-55-46(40)59/h18-
    20,24-25,34-35,37-39,41-4
    4,48-49,57,61-63H,5-17,21
    -23,26-33H2,1-4H3,(H5-,52
    ,53,54,55,58,64,65,66,67,
    68,69)/p+1/t37-,38+,39+,4
    1+,42+,43+,44+,48+,49+,51
    +/m0/s1;
    DVXJRXQMZVZLQP-OACJPHNQSA-O    		 CC[N+](CC)(CC)CCNC(=O)C(NC(=O)OCc1ccccc1
    )CCCCNC1(OC2C(O)C(COP(=O)(O)OP(=O)(O)OCC
    3OC(n4cnc5c(N)ncnc54)C(O)C3O)OC2S1)CCCCC
    CCCCCCCC; CCCCCCCCCCCCC[C@@]1(NCCCC[C@H]
    (NC(=O)OCc2ccccc2)C(=O)NCC[N+](CC)(CC)CC
    )O[C@@H]3[C@H](O)[C@@H](CO[P](O)(=O)O[P]
    (O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n
    5cnc6c(N)ncnc56)O[C@@H]3S1; CCCCCCCCCCCC
    CC1(OC2C(C(OC2S1)COP(=O)(O)OP(=O)(O)OCC3
    C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)NCCCCC(C(=
    O)NCC[N+](CC)(CC)CC)NC(=O)OCc6ccccc6; CC
    CCCCCCCCCCC[C@]1(O[C@@H]2[C@@H]([C@H](O[
    C@@H]2S1)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@
    H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)
    NCCCC[C@@H](C(=O)NCC[N+](CC)(CC)CC)NC(=O
    )OCc6ccccc6; CCCCCCCCCCCCC[C]1(NCCCC[CH]
    (NC(=O)OCc2ccccc2)C(=O)NCC[N+](CC)(CC)CC
    )O[CH]3[CH](O)[CH](CO[P](O)(=O)O[P](O)(=
    O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)n
    cnc56)O[CH]3S1    		 (phenylmethyl) ~{N}-[(2~{S})-6-[[(2~{R},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-6-oxidanyl-2-tridecyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]amino]-1-oxidanylidene-1-[2-(triethyl-$l^{4}-azanyl)ethylamino]hexan-2-yl]carbamate
    6744
    5I8
    CHEMBL1381805
    ZINC000012409087    		 1 C14 H14 N4 InChI=1S/C14H14N4/c1-9-7-
    10(2)17-14(16-9)18-8-11-5
    -3-4-6-12(11)13(18)15/h3-
    7,15H,8H2,1-2H3;
    CNIPEVQUYISKFW-UHFFFAOYSA-N    		 Cc1cc(nc(n1)N2Cc3ccccc3C2=N)C; Cc1cc(C)n
    c(n1)N2Cc3ccccc3C2=N    		 2-(4,6-dimethylpyrimidin-2-yl)-3H-isoindol-1-imine;
    2-(4,6-Dimethylpyrimidin-2-yl)-2,3-dihydro-1H-isoindol-1-imine;
    3466575
    6745
    5I9    		 1 C28 H20 F2 N4 O4 InChI=1S/C28H20F2N4O4/c29
    -16-5-7-17(8-6-16)32-26(3
    5)28(12-13-28)27(36)33-18
    -9-10-21(19(30)15-18)37-2
    3-11-14-31-25-24(23)38-22
    -4-2-1-3-20(22)34-25/h1-1
    1,14-15H,12-13H2,(H,31,34
    )(H,32,35)(H,33,36);
    ZXKOPASELXTILB-UHFFFAOYSA-N    		 c1ccc2c(c1)Nc3c(c(ccn3)Oc4ccc(cc4F)NC(=O
    )C5(CC5)C(=O)Nc6ccc(cc6)F)O2; Fc1ccc(NC(
    =O)C2(CC2)C(=O)Nc3ccc(Oc4ccnc5Nc6ccccc6O
    c45)c(F)c3)cc1    		 ~{N}1'-[3-fluoranyl-4-(10~{H}-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
    6746
    5IA    		 2 C51 H86 N9 O16 P2 S InChI=1S/C51H85N9O16P2S/c
    1-5-9-10-11-12-13-14-15-1
    6-17-21-27-40(53-28-23-22
    -26-37(48(64)54-29-30-60(
    6-2,7-3)8-4)58-51(65)70-3
    1-36-24-19-18-20-25-36)75
    -45-43(62)39(74-50(45)79)
    33-72-78(68,69)76-77(66,6
    7)71-32-38-42(61)44(63)49
    (73-38)59-35-57-41-46(52)
    55-34-56-47(41)59/h18-20,
    24-25,34-35,37-39,42-45,4
    9-50,61-63H,5-17,21-23,26
    -33H2,1-4H3,(H6-,52,54,55
    ,56,58,64,65,66,67,68,69,
    79)/p+1/b53-40-/t37-,38+,
    39+,42+,43+,44+,45+,49+,5
    0+/m0/s1;
    NDEIYVWRFNKRPD-LQYQRRKDSA-O    		 CCCCCCCCCCCCCC(O[C@H]1[C@@H](S)O[C@H](CO
    [P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H
    ](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H]1O)=N
    CCCC[C@H](NC(=O)OCc5ccccc5)C(=O)NCC[N+](
    CC)(CC)CC; Nc1ncnc2c1ncn2C1OC(COP(=O)(O)
    OP(=O)(O)OCC2OC(S)C(O/C(=N\CCCCC(NC(=O)O
    Cc3ccccc3)C(=O)NCC[N+](CC)(CC)CC)CCCCCCC
    CCCCCC)C2O)C(O)C1O; CCCCCCCCCCCCCC(O[CH]
    1[CH](S)O[CH](CO[P](O)(=O)O[P](O)(=O)OC[
    CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
    )[CH]1O)=NCCCC[CH](NC(=O)OCc5ccccc5)C(=O
    )NCC[N+](CC)(CC)CC; CCCCCCCCCCCCCC(=NCCC
    CC(C(=O)NCC[N+](CC)(CC)CC)NC(=O)OCc1cccc
    c1)OC2C(C(OC2S)COP(=O)(O)OP(=O)(O)OCC3C(
    C(C(O3)n4cnc5c4ncnc5N)O)O)O; CCCCCCCCCCC
    CC/C(=N/CCCC[C@@H](C(=O)NCC[N+](CC)(CC)C
    C)NC(=O)OCc1ccccc1)/O[C@@H]2[C@@H]([C@H]
    (O[C@@H]2S)COP(=O)(O)OP(=O)(O)OC[C@@H]3[
    C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)
    O    		 2-{[(2S)-6-[(Z)-(1-{[(2R,3R,4R,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-4-hydroxy-2-sulfanyloxolan-3-yl]oxy}tetradecylidene)amino]-2-{[(benzyloxy)carbonyl]amino}hexanoyl]amino}-N,N,N-triethylethan-1-aminium (non-preferred name)
    6747
    5IB
    CHEMBL4847326    		 4 C21 H16 N2 O5 InChI=1S/C21H16N2O5/c1-27
    -18-10-9-12(20(24)23-26)1
    1-16(18)22-21(25)15-7-4-6
    -14-13-5-2-3-8-17(13)28-1
    9(14)15/h2-11,26H,1H3,(H,
    22,25)(H,23,24);
    RFROQVRGDKTHLN-UHFFFAOYSA-N    		 COc1ccc(cc1NC(=O)c2cccc3c2oc4c3cccc4)C(=
    O)NO; COc1ccc(cc1NC(=O)c2cccc3c2oc4ccccc
    34)C(=O)NO    		 ~{N}-[2-methoxy-5-(oxidanylcarbamoyl)phenyl]dibenzofuran-4-carboxamide
    6748
    5IC    		 0 C9 H13 I N3 O8 P InChI=1S/C9H13IN3O8P/c10-
    3-1-13(9(16)12-7(3)11)8-6
    (15)5(14)4(21-8)2-20-22(1
    7,18)19/h1,4-6,8,14-15H,2
    H2,(H2,11,12,16)(H2,17,18
    ,19)/t4-,5-,6?,8-/m1/s1;
    CIUBKYYOJNFMQN-XTSMLKGCSA-N    		 C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O
    )O)N)I; IC=1C(=NC(=O)N(C=1)C2OC(C(O)C2O)
    COP(=O)(O)O)N; NC1=NC(=O)N(C=C1I)[C@@H]2
    O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2O;
    C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H]
    (O2)COP(=O)(O)O)O)O)N)I; NC1=NC(=O)N(C=C
    1I)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2
    O    		 5-IODO-CYTIDINE-5'-MONOPHOSPHATE
    6749
    5ID
    CHEMBL99203
    DB04604
    ZINC000005161616    		 31 C11 H13 I N4 O4 InChI=1S/C11H13IN4O4/c12-
    4-1-16(10-6(4)9(13)14-3-1
    5-10)11-8(19)7(18)5(2-17)
    20-11/h1,3,5,7-8,11,17-19
    H,2H2,(H2,13,14,15)/t5-,7
    -,8-,11-/m1/s1;
    WHSIXKUPQCKWBY-IOSLPCCCSA-N    		 c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H]
    (O3)CO)O)O)N)I; Nc1ncnc2n(cc(I)c12)[CH]3
    O[CH](CO)[CH](O)[CH]3O; Ic2c1c(ncnc1n(c2
    )C3OC(C(O)C3O)CO)N; Nc1ncnc2n(cc(I)c12)[
    C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O; c1c(c2
    c(ncnc2n1C3C(C(C(O3)CO)O)O)N)I    		 (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL;
    5-IODOTUBERCIDIN
    6750
    5IE
    CHEMBL3287591
    ZINC000169350843    		 1 C27 H21 F2 N5 O3 InChI=1S/C27H21F2N5O3/c28
    -17-6-8-19(9-7-17)31-24(3
    5)27(13-14-27)25(36)32-20
    -10-11-22(21(29)16-20)37-
    23-12-15-30-26(34-23)33-1
    8-4-2-1-3-5-18/h1-12,15-1
    6H,13-14H2,(H,31,35)(H,32
    ,36)(H,30,33,34);
    CJBKFPLLMZVIPU-UHFFFAOYSA-N    		 c1ccc(cc1)Nc2nccc(n2)Oc3ccc(cc3F)NC(=O)C
    4(CC4)C(=O)Nc5ccc(cc5)F; Fc1ccc(NC(=O)C2
    (CC2)C(=O)Nc3ccc(Oc4ccnc(Nc5ccccc5)n4)c(
    F)c3)cc1    		 ~{N}1'-[3-fluoranyl-4-(2-phenylazanylpyrimidin-4-yl)oxy-phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
    6751
    5IF    		 12 C20 H24 N2 O4 InChI=1S/C20H24N2O4/c1-20
    (2,3)19(25)21-17(18(24)22
    -26)16-10-8-15(9-11-16)14
    -6-4-13(12-23)5-7-14/h4-1
    1,17,23,26H,12H2,1-3H3,(H
    ,21,25)(H,22,24)/t17-/m1/
    s1;
    RZJKOPJQCUYRDV-QGZVFWFLSA-N    		 CC(C)(C)C(=O)NC(c1ccc(cc1)c2ccc(cc2)CO)C
    (=O)NO; CC(C)(C)C(=O)N[C@H](c1ccc(cc1)c2
    ccc(cc2)CO)C(=O)NO; CC(C)(C)C(=O)N[C@@H]
    (C(=O)NO)c1ccc(cc1)c2ccc(CO)cc2; OCc1ccc
    (cc1)c1ccc(cc1)C(NC(=O)C(C)(C)C)C(=O)NO;
    CC(C)(C)C(=O)N[CH](C(=O)NO)c1ccc(cc1)c2
    ccc(CO)cc2    		 N-{(1R)-2-(hydroxyamino)-1-[4'-(hydroxymethyl)[1,1'-biphenyl]-4-yl]-2-oxoethyl}-2,2-dimethylpropanamide
    6752
    5IG
    CHEMBL400431
    DB07174
    ZINC000014966322    		 2 C20 H27 N5 O3 InChI=1S/C20H27N5O3/c1-5-
    13-16(17(21)24-19(22)23-1
    3)12-7-8-15-14(11-12)25(9
    -6-10-27-4)18(26)20(2,3)2
    8-15/h7-8,11H,5-6,9-10H2,
    1-4H3,(H4,21,22,23,24);
    WPAPODFGOZXFLG-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(O3
    )(C)C)CCCOC; O=C1N(c3c(OC1(C)C)ccc(c2c(n
    c(nc2N)N)CC)c3)CCCOC; CCc1nc(N)nc(N)c1c2
    ccc3OC(C)(C)C(=O)N(CCCOC)c3c2    		 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE
    6753
    5IH    		 2 C17 H21 N O3 InChI=1S/C17H21NO3/c1-11-
    12(2)17(19)21-16-8-14(5-6
    -15(11)16)20-10-13-4-3-7-
    18-9-13/h5-6,8,13,18H,3-4
    ,7,9-10H2,1-2H3/t13-/m0/s
    1;
    YHENGJCSDIHDOJ-ZDUSSCGKSA-N    		 CC1=C(C)c2ccc(OC[C@H]3CCCNC3)cc2OC1=O; C
    C1=C(C(=O)Oc2c1ccc(c2)OCC3CCCNC3)C; CC1=
    C(C(=O)Oc2c1ccc(c2)OC[C@H]3CCCNC3)C; CC1
    =C(C)c2ccc(OC[CH]3CCCNC3)cc2OC1=O    		 3,4-dimethyl-7-[[(3~{S})-piperidin-3-yl]methoxy]chromen-2-one
    6754
    5II    		 4 C8 H16 O5 InChI=1S/C8H16O5/c1-4-6(1
    0)7(11)5(3-9)13-8(4)12-2/
    h4-11H,3H2,1-2H3/t4-,5+,6
    +,7+,8-/m0/s1;
    GNHGGSMJGHLAKR-WCMLQCRESA-N    		 C[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC)CO)
    O)O; CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)
    [C@@H]1C; CC1C(C(C(OC1OC)CO)O)O; CO[CH]1
    O[CH](CO)[CH](O)[CH](O)[CH]1C    		 methyl 2-deoxy-2-methyl-alpha-D-mannopyranoside
    6755
    5IJ
    CHEMBL3245315
    ZINC000085560547    		 1 C30 H39 Cl N2 O9 InChI=1S/C30H39ClN2O9/c1-
    16-9-8-10-23(39-7)30(37)1
    5-22(41-28(36)32-30)17(2)
    27-29(4,42-27)24(40-18(3)
    34)14-25(35)33(5)20-12-19
    (11-16)13-21(38-6)26(20)3
    1/h8-10,12-13,17,22-24,27
    ,37H,11,14-15H2,1-7H3,(H,
    32,36)/b10-8+,16-9+/t17-,
    22+,23-,24+,27+,29+,30+/m
    1/s1;
    MQYZCKOGTWYJAZ-SRJPUCLNSA-N    		 C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/Cc
    3cc(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)O; CC
    1C2CC(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)O
    ; CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C
    )C(=O)C[CH](OC(C)=O)[C]3(C)O[CH]3[CH](C)
    [CH]4C[C]1(O)NC(=O)O4; CC(=O)OC1CC(=O)N(
    C)c2cc(CC(C)=CC=CC(OC)C3(O)CC(OC(=O)N3)C
    (C)C3OC13C)cc(OC)c2Cl; CO[C@@H]1\C=C\C=C
    (C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](O
    C(C)=O)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C
    @@]1(O)NC(=O)O4    		 (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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-pentaen-6-yl acetate
    6756
    5IK
    CHEMBL3586771
    ZINC000473132403    		 4 C26 H25 N O4 InChI=1S/C26H25NO4/c1-27(
    15-19-5-3-2-4-6-19)16-20-
    7-9-21(10-8-20)18-30-23-1
    1-12-24-22(17-28)13-26(29
    )31-25(24)14-23/h2-14,28H
    ,15-18H2,1H3;
    RTJRBYKZQSYWCM-UHFFFAOYSA-N    		 CN(Cc1ccccc1)Cc2ccc(COc3ccc4C(=CC(=O)Oc4
    c3)CO)cc2; CN(Cc1ccccc1)Cc2ccc(cc2)COc3c
    cc4c(c3)OC(=O)C=C4CO    		 4-(hydroxymethyl)-7-[[4-[[methyl-(phenylmethyl)amino]methyl]phenyl]methoxy]chromen-2-one
    6757
    5IL    		 1 C20 H20 N4 O4 S InChI=1S/C20H20N4O4S/c21-
    29(27,28)18-7-3-4-13-17(2
    5)12-15(20(26)19(13)18)23
    -14-5-1-2-6-16(14)24-10-8
    -22-9-11-24/h1-7,12,22-23
    H,8-11H2,(H2,21,27,28);
    JAMVFKPFIUKEMG-UHFFFAOYSA-N    		 N[S](=O)(=O)c1cccc2C(=O)C=C(Nc3ccccc3N4C
    CNCC4)C(=O)c12; c1ccc(c(c1)NC2=CC(=O)c3c
    ccc(c3C2=O)S(=O)(=O)N)N4CCNCC4    		 5,8-bis(oxidanylidene)-7-[(2-piperazin-1-ylphenyl)amino]naphthalene-1-sulfonamide
    6758
    5IM
    ZINC000012505797    		 1 C8 H13 N3 S InChI=1S/C8H13N3S/c9-7-6-
    12-8(10-7)11-4-2-1-3-5-11
    /h6H,1-5,9H2;
    UXCNXLNTJSYWJW-UHFFFAOYSA-N    		 c1c(nc(s1)N2CCCCC2)N; Nc1csc(n1)N2CCCCC2 2-(1-PIPERIDINYL)-1,3-THIAZOL-4-AMINE
    6759
    5IN
    CHEMBL1230416
    ZINC000016051590    		 1 C28 H33 N5 O6 S InChI=1S/C28H33N5O6S/c29-
    26(30)23-13-11-20(12-14-2
    3)15-31-27(35)25(18-39-17
    -21-7-3-1-4-8-21)32-28(36
    )24(16-34)33-40(37,38)19-
    22-9-5-2-6-10-22/h1-14,24
    -25,33-34H,15-19H2,(H3,29
    ,30)(H,31,35)(H,32,36)/t2
    4-,25+/m1/s1;
    RLZYVXBJYQEXBP-RPBOFIJWSA-N    		 c1ccc(cc1)COC[C@@H](C(=O)NCc2ccc(cc2)C(=
    N)N)NC(=O)[C@@H](CO)NS(=O)(=O)Cc3ccccc3;
    NC(=N)c1ccc(CNC(=O)[C@H](COCc2ccccc2)NC
    (=O)[C@@H](CO)N[S](=O)(=O)Cc3ccccc3)cc1;
    O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(C(=[N@H
    ])N)cc1)COCc2ccccc2)CO)Cc3ccccc3; c1ccc(
    cc1)COCC(C(=O)NCc2ccc(cc2)C(=N)N)NC(=O)C
    (CO)NS(=O)(=O)Cc3ccccc3; NC(=N)c1ccc(CNC
    (=O)[CH](COCc2ccccc2)NC(=O)[CH](CO)N[S](
    =O)(=O)Cc3ccccc3)cc1    		 N-(BENZYLSULFONYL)-L-SERYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}-O-BENZYL-L-SERINAMIDE
    6760
    5IO
    CHEMBL1915520
    ZINC000073160207    		 1 C20 H27 I N4 O4 S InChI=1S/C20H27IN4O4S/c1-
    4-12-29-17-7-6-14(30(27,2
    8)25-10-8-24(3)9-11-25)13
    -15(17)19-22-16(5-2)18(21
    )20(26)23-19/h6-7,13H,4-5
    ,8-12H2,1-3H3,(H,22,23,26
    );
    CLYYLXSJJMHCHN-UHFFFAOYSA-N    		 O=S(=O)(c2cc(C1=NC(=C(I)C(=O)N1)CC)c(OCC
    C)cc2)N3CCN(C)CC3; CCCOc1ccc(cc1C2=NC(=C
    (C(=O)N2)I)CC)S(=O)(=O)N3CCN(CC3)C; CCCO
    c1ccc(cc1C2=NC(=C(I)C(=O)N2)CC)[S](=O)(=
    O)N3CCN(C)CC3    		 6-ethyl-5-iodo-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
    6761
    5IP    		 3 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+/m
    1/s1;
    CTPQAXVNYGZUAJ-RTWKJESVSA-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(
    OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(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)
    [CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]
    (O[P](O)(O)=O)[CH]1O[P](O)(O)=O    		 (1R,2R,3R,4R,5S,6S)-6-HYDROXYCYCLOHEXANE-1,2,3,4,5-PENTAYL PENTAKIS[DIHYDROGEN (PHOSPHATE)];
    D-MYO-INS(1,2,3,5,6)P5
    6762
    5IQ
    CHEMBL216973
    DB04605
    ZINC000000154819    		 5 C9 H8 N2 InChI=1S/C9H8N2/c10-9-3-1
    -2-7-6-11-5-4-8(7)9/h1-6H
    ,10H2;
    DTVYNUOOZIKEEX-UHFFFAOYSA-N    		 c1cc2cnccc2c(c1)N; Nc1cccc2cnccc12; n2cc
    c1c(cccc1N)c2    		 ISOQUINOLIN-5-AMINE;
    5-AMINOISOQUINOLINE
    6763
    5IR    		 1 C18 H26 Ir N5 O4 S2 InChI=1S/C18H26N5O4S2.Ir/
    c19-9-10-20-29(26,27)13-7
    -5-12(6-8-13)21-16(24)4-2
    -1-3-15-17-14(11-28-15)22
    -18(25)23-17;/h5-8,14-15,
    17H,1-4,9-11,19H2,(H,21,2
    4)(H2,22,23,25);/q-1;+3/t
    14-,15-,17-;/m0./s1;
    BXDCISRQDVZQNS-HAGMFFOZSA-N    		 c1cc(ccc1NC(=O)CCCC[C@H]2[C@@H]3[C@H](CS
    2)NC(=O)N3)S(=O)(=O)[N-]4CC[NH2][Ir+3]4;
    [Ir+3]|1|NCC[N-]|1[S](=O)(=O)c2ccc(NC(=
    O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)cc2; O=C
    1NC2C(SCC2N1)CCCCC(=O)Nc3ccc(cc3)S(=O)(=
    O)[N-]4[Ir+3]NCC4; c1cc(ccc1NC(=O)CCCCC2
    C3C(CS2)NC(=O)N3)S(=O)(=O)[N-]4CC[NH2][I
    r+3]4; [Ir+3]|1|NCC[N-]|1[S](=O)(=O)c2cc
    c(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]
    34)cc2    		 [N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamidato]iridium(III)
    6764
    5IS    		 1 C28 H35 Cl N2 O7 InChI=1S/C28H35ClN2O7/c1-
    15-8-7-9-20(35-5)18-13-21
    (37-27(34)30-18)16(2)26-2
    8(3,38-26)23(32)14-24(33)
    31(4)19-11-17(10-15)12-22
    (36-6)25(19)29/h7-9,11-12
    ,16,20-21,23,26,32H,10,13
    -14H2,1-6H3/b9-7+,15-8+/t
    16-,20-,21+,23+,26+,28+/m
    1/s1;
    YXPMVCJXCZOODP-LLXVMWGLSA-N    		 CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C
    (=O)C[CH](O)[C]3(C)O[CH]3[CH](C)[CH]4CC1
    =NC(=O)O4; CC1C2CC(=NC(=O)O2)C(OC)C=CC=C
    (C)Cc2cc(c(Cl)c(OC)c2)N(C)C(=O)CC(O)C2(C
    )OC12; 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)O)C)\C)OC; CO[C@@
    H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(
    =O)C[C@H](O)[C@]3(C)O[C@H]3[C@H](C)[C@@H
    ]4CC1=NC(=O)O4; CC1C2CC(=NC(=O)O2)C(C=CC
    =C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)
    C)O)C)C)OC    		 (1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-6-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaene-8,23-dione
    6765
    5IT    		 0 C9 H12 I N2 O8 P InChI=1/C9H12IN2O8P/c10-4
    -2-12(9(15)11-8(4)14)7-1-
    5(13)6(20-7)3-19-21(16,17
    )18/h2,5-7,13H,1,3H2,(H,1
    1,14,15)(H2,16,17,18)/t5-
    ,6+,7+/m0/s1/f/h11,16-17H;
    WXFYBFRZROJDLL-DUSMYMCLDH    		 C1C(C(OC1N2C=C(C(=O)NC2=O)I)COP(=O)(O)O)
    O; O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)
    N2C=C(I)C(=O)NC2=O; C1[C@@H]([C@H](O[C@H
    ]1N2C=C(C(=O)NC2=O)I)COP(=O)(O)O)O; IC=1
    C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O
    ; O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(
    I)C(=O)NC2=O    		 5-IODO-THYMIDINE-5'-PHOSPHATE
    6766
    5IU
    CHEMBL1160594
    DB02324    		 5 C9 H12 I N2 O8 P InChI=1S/C9H12IN2O8P/c10-
    4-2-12(9(15)11-8(4)14)7-1
    -5(13)6(20-7)3-19-21(16,1
    7)18/h2,5-7,13H,1,3H2,(H,
    11,14,15)(H2,16,17,18)/t5
    -,6+,7+/m0/s1;
    WXFYBFRZROJDLL-RRKCRQDMSA-N    		 C1C(C(OC1N2C=C(C(=O)NC2=O)I)COP(=O)(O)O)
    O; O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)
    N2C=C(I)C(=O)NC2=O; C1[C@@H]([C@H](O[C@H
    ]1N2C=C(C(=O)NC2=O)I)COP(=O)(O)O)O; IC=1
    C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O
    ; O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(
    I)C(=O)NC2=O    		 5-IODO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
    6767
    5IV
    CHEMBL5084336    		 3 C27 H23 F4 N3 O3 S InChI=1S/C27H23F4N3O3S/c2
    8-21-3-1-2-17(12-21)16-34
    -11-10-18-13-19(5-9-25(18
    )34)26(35)32-15-20-4-6-22
    (14-24(20)27(29,30)31)33-
    38(36,37)23-7-8-23/h1-6,9
    -14,23,33H,7-8,15-16H2,(H
    ,32,35);
    NONHTXRHOREFAH-UHFFFAOYSA-N    		 Fc1cccc(Cn2ccc3cc(ccc23)C(=O)NCc4ccc(N[S
    ](=O)(=O)C5CC5)cc4C(F)(F)F)c1; c1cc(cc(c
    1)F)Cn2ccc3c2ccc(c3)C(=O)NCc4ccc(cc4C(F)
    (F)F)NS(=O)(=O)C5CC5    		 ~{N}-[[4-(cyclopropylsulfonylamino)-2-(trifluoromethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide
    6768
    5IW    		 2 C32 H40 N4 O5 InChI=1S/C32H40N4O5/c1-22
    (2)18-27(31(40)34-26(21-3
    7)20-25-14-9-17-33-30(25)
    39)36-32(41)28(19-24-12-7
    -4-8-13-24)35-29(38)16-15
    -23-10-5-3-6-11-23/h3-8,1
    0-13,15-16,21-22,25-28H,9
    ,14,17-20H2,1-2H3,(H,33,3
    9)(H,34,40)(H,35,38)(H,36
    ,41)/t25-,26-,27-,28-/m0/
    s1;
    ZRDHUXRBDHYVKZ-LJWNLINESA-N    		 CC(C)CC(C(=O)NC(CC1CCCNC1=O)C=O)NC(=O)C(
    Cc2ccccc2)NC(=O)C=Cc3ccccc3; CC(C)C[C@H]
    (NC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C\c2cccc
    c2)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C=O; CC
    (C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)C=Cc
    2ccccc2)C(=O)N[CH](C[CH]3CCCNC3=O)C=O; C
    C(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=
    O)C=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c
    3ccccc3    		 (2S)-4-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanamide
    6769
    5IX    		 1 C36 H43 Cl N2 O9 InChI=1S/C36H43ClN2O9/c1-
    21-11-10-14-28(45-6)36(43
    )20-27(46-34(42)38-36)22(
    2)33-35(3,48-33)29(47-31(
    41)18-23-12-8-7-9-13-23)1
    9-30(40)39(4)25-16-24(15-
    21)17-26(44-5)32(25)37/h7
    -14,16-17,22,27-29,33,43H
    ,15,18-20H2,1-6H3,(H,38,4
    2)/b14-10+,21-11+/t22-,27
    +,28-,29+,33+,35+,36+/m1/
    s1;
    AONJXIKSEOWSSU-MPCDUNBLSA-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)Cc3ccccc3)[C@]4(C)
    O[C@H]4[C@H](C)[C@@H]5C[C@@]1(O)NC(=O)O5
    ; C[C@@H]1[C@@H]2C[C@]([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)Cc5ccccc5)C)\C)OC)(NC(=
    O)O2)O; CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(
    c2)N(C)C(=O)C[CH](OC(=O)Cc3ccccc3)[C]4(C
    )O[CH]4[CH](C)[CH]5C[C]1(O)NC(=O)O5; CC1
    C2CC(O)(NC(=O)O2)C(OC)C=CC=C(C)Cc2cc(c(C
    l)c(OC)c2)N(C)C(=O)CC(OC(=O)Cc2ccccc2)C2
    (C)OC12; CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)O
    C)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)Cc5ccccc5
    )C)C)OC)(NC(=O)O2)O    		 (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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-pentaen-6-yl phenylacetate
    6770
    5IY
    ZINC000079124148    		 2 C8 H12 N2 O2 S InChI=1S/C8H12N2O2S/c1-4(
    2)3-5-6(7(11)12)10-8(9)13
    -5/h4H,3H2,1-2H3,(H2,9,10
    )(H,11,12);
    BDBZLWWAHLRGEV-UHFFFAOYSA-N    		 CC(C)Cc1c(nc(s1)N)C(=O)O; CC(C)Cc1sc(N)n
    c1C(O)=O    		 2-azanyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid
    6771
    5IZ    		 1 C23 H31 N3 O4 InChI=1S/C23H31N3O4/c1-3-
    16(2)21(26-20(28)12-11-17
    -8-5-4-6-9-17)23(30)25-19
    (15-27)14-18-10-7-13-24-2
    2(18)29/h4-6,8-9,11-12,15
    -16,18-19,21H,3,7,10,13-1
    4H2,1-2H3,(H,24,29)(H,25,
    30)(H,26,28)/b12-11+/t16-
    ,18-,19-,21-/m0/s1;
    LLWUOBUNLOPRDK-VXUGWXBBSA-N    		 CC[CH](C)[CH](NC(=O)C=Cc1ccccc1)C(=O)N[C
    H](C[CH]2CCCNC2=O)C=O; CC[C@H](C)[C@H](N
    C(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@@H]2
    CCCNC2=O)C=O; CC[C@H](C)[C@@H](C(=O)N[C@
    @H](C[C@@H]1CCCNC1=O)C=O)NC(=O)/C=C/c2cc
    ccc2; CCC(C)C(C(=O)NC(CC1CCCNC1=O)C=O)NC
    (=O)C=Cc2ccccc2    		 (2S,3S)-3-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide
    6772
    5J0    		 2 C22 H24 O2 InChI=1S/C22H24O2/c23-19-
    12-10-17(11-13-19)22(18-8
    -3-9-20(24)14-18)21-15-4-
    1-5-16(21)7-2-6-15/h3,8-1
    6,23-24H,1-2,4-7H2/b22-21
    -/t15-,16+;
    MPHSLLGYXNIWMO-MVFCNCFGSA-N    		 C1CCC\2CCCC1C/2=C(/c3cccc(c3)O)c4ccc(cc4
    )O; Oc1ccc(cc1)[C](c2cccc(O)c2)=[C]3C4C[
    CH2]CC3CCC4; c1cc(cc(c1)O)C(=C2C3CCCC2CC
    C3)c4ccc(cc4)O    		 3-[(E)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(4-hydroxyphenyl)methyl]phenol
    6773
    5J1    		 2 C22 H26 O2 InChI=1S/C22H26O2/c23-19-
    11-7-17(8-12-19)22(18-9-1
    3-20(24)14-10-18)21-15-3-
    1-4-16(21)6-2-5-15/h7-16,
    21-24H,1-6H2/t15-,16+,21-;
    XMGZSDUYJAXVID-VPTLXERWSA-N    		 C1CCC2CCCC1C2C(c3ccc(O)cc3)c4ccc(cc4)O;
    c1cc(ccc1C(c2ccc(cc2)O)C3C4CCCC3CCC4)O;
    Oc1ccc(cc1)C(C2C3CCCC2CCC3)c4ccc(O)cc4    		 4,4'-[(9s)-bicyclo[3.3.1]non-9-ylmethanediyl]diphenol
    6774
    5J2
    CHEMBL3234634
    ZINC000169310744    		 2 C19 H14 F N O3 InChI=1S/C19H14FNO3/c20-1
    3-3-5-14(6-4-13)21-19(12-
    1-7-15(22)8-2-12)17-10-9-
    16(23)11-18(17)24/h1-11,2
    2-24H/b21-19+;
    KZWDEXMYVJJSFV-XUTLUUPISA-N    		 c1cc(ccc1/C(=N\c2ccc(cc2)F)/c3ccc(cc3O)O
    )O; Oc1ccc(cc1)C(=Nc2ccc(F)cc2)c3ccc(O)c
    c3O; Oc1ccc(cc1)\C(=N/c2ccc(F)cc2)c3c(cc
    (cc3)O)O; c1cc(ccc1C(=Nc2ccc(cc2)F)c3ccc
    (cc3O)O)O    		 4-[(E)-[(4-fluorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol
    6775
    5J4
    ZINC000584904764    		 1 C14 H9 N3 O S2 InChI=1S/C14H9N3OS2/c18-1
    2-7-19-13(17-12)14-16-10-
    5-4-9(6-11(10)20-14)15-8-
    2-1-3-8/h1-7,15,18H;
    AMUPGDQXMKYKJQ-UHFFFAOYSA-N    		 c1cc2c(cc1NC3=CC=C3)sc(n2)c4nc(cs4)O; Oc
    1csc(n1)c2sc3cc(NC4=CC=C4)ccc3n2; c1(ccc
    3c(c1)sc(c2scc(n2)O)n3)NC4=CC=C4    		 2-[6-(cyclobuta-1,3-dien-1-ylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol
    6776
    5J5
    CHEMBL4213923
    ZINC000584904945    		 6 C14 H12 Cl N3 O7 S2 InChI=1S/C14H12ClN3O7S2/c
    15-8-14(19)16-12-6-3-10(7
    -13(12)27(23,24)25)18-17-
    9-1-4-11(5-2-9)26(20,21)2
    2/h1-7H,8H2,(H,16,19)(H,2
    0,21,22)(H,23,24,25)/b18-
    17+;
    VKZZMWQUZNYGMS-ISLYRVAYSA-N    		 c1cc(ccc1/N=N/c2ccc(c(c2)S(=O)(=O)O)NC(=
    O)CCl)S(=O)(=O)O; c1cc(ccc1N=Nc2ccc(c(c2
    )S(=O)(=O)O)NC(=O)CCl)S(=O)(=O)O; OS(c2c
    c(\N=N\c1ccc(S(=O)(=O)O)cc1)ccc2NC(=O)CC
    l)(=O)=O; O[S](=O)(=O)c1ccc(cc1)N=Nc2ccc
    (NC(=O)CCl)c(c2)[S](O)(=O)=O    		 2-[(chloroacetyl)amino]-5-[(E)-(4-sulfophenyl)diazenyl]benzenesulfonic acid
    6777
    5J6
    ZINC000263620999    		 9 C20 H18 Br F N4 O3 S InChI=1S/C20H18BrFN4O3S/c
    1-28-20(27)16-15(11-26-5-
    7-29-8-6-26)24-18(19-23-4
    -9-30-19)25-17(16)13-3-2-
    12(22)10-14(13)21/h2-4,9-
    10H,5-8,11H2,1H3;
    RVCJKGYMRDZTJU-UHFFFAOYSA-N    		 COC(=O)c1c(nc(nc1c2ccc(cc2Br)F)c3nccs3)C
    N4CCOCC4; Fc1cc(Br)c(cc1)c3nc(c2sccn2)nc
    (c3C(OC)=O)CN4CCOCC4; COC(=O)c1c(CN2CCOC
    C2)nc(nc1c3ccc(F)cc3Br)c4sccn4    		 methyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate;
    NVR10-001E2
    6778
    5J7
    ZINC000261188673    		 1 C36 H36 O20 InChI=1S/C36H36O20/c1-12-
    25(44)30(49)34(56-35-31(5
    0)29(48)27(46)22(54-35)11
    -51-23(43)5-3-13-2-4-16(3
    8)17(39)6-13)36(52-12)55-
    33-28(47)24-18(40)9-15(37
    )10-21(24)53-32(33)14-7-1
    9(41)26(45)20(42)8-14/h2-
    10,12,22,25,27,29-31,34-4
    2,44-46,48-50H,11H2,1H3/b
    5-3+/t12-,22+,25-,27+,29-
    ,30+,31+,34+,35-,36-/m0/s
    1;
    YHIHWLPOKDIYGF-ZLGVOOGTSA-N    		 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=
    C(Oc3cc(cc(c3C2=O)O)O)c4cc(c(c(c4)O)O)O)
    O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(
    =O)/C=C/c6ccc(c(c6)O)O)O)O)O)O)O; C[CH]1
    O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4cc(O)c
    (O)c(O)c4)[CH](O[CH]5O[CH](COC(=O)C=Cc6c
    cc(O)c(O)c6)[CH](O)[CH](O)[CH]5O)[CH](O)
    [CH]1O; C[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc
    (O)c3C2=O)c4cc(O)c(O)c(O)c4)[C@H](O[C@@H
    ]5O[C@H](COC(=O)\C=C\c6ccc(O)c(O)c6)[C@@
    H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]1O; CC
    1C(C(C(C(O1)OC2=C(Oc3cc(cc(c3C2=O)O)O)c4
    cc(c(c(c4)O)O)O)OC5C(C(C(C(O5)COC(=O)C=C
    c6ccc(c(c6)O)O)O)O)O)O)O; c1c(c(O)c(O)cc
    1C=3Oc2cc(O)cc(O)c2C(=O)C=3OC4OC(C)C(C(C
    4OC5OC(C(C(C5O)O)O)COC(\C=C\c6cc(O)c(O)c
    c6)=O)O)O)O    		 5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl 6-deoxy-2-O-{6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}-alpha-L-mannopyranoside
    6779
    5J8
    ZINC000085603410    		 4 C21 H32 N7 O17 P3 InChI=1S/C21H32N7O17P3/c2
    2-17-12-19(25-7-24-17)28(
    8-26-12)21-16(44-46(33,34
    )35)14(30)11(43-21)6-41-4
    8(38,39)45-47(36,37)40-5-
    10-13(29)15(31)20(42-10)2
    7-3-1-2-9(4-27)18(23)32/h
    4,7-8,10-11,13-16,20-21,2
    9-31H,1-3,5-6H2,(H2,23,32
    )(H,36,37)(H,38,39)(H2,22
    ,24,25)(H2,33,34,35)/t10-
    ,11-,13-,14-,15-,16-,20-,
    21-/m1/s1;
    XBYZUJOLVDCGQT-NNYOXOHSSA-N    		 NC(=O)C1=CN(CCC1)[CH]2O[CH](CO[P](O)(=O)
    O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=
    O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O;
    NC(=O)C1=CN(CCC1)[C@@H]2O[C@H](CO[P](O)
    (=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O[P]
    (O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H
    ](O)[C@H]2O; c1nc(c2c(n1)n(cn2)C3C(C(C(O
    3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5CCCC
    (=C5)C(=O)N)O)O)O)OP(=O)(O)O)N; c1nc(c2c
    (n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C
    OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([
    C@@H](O4)N5CCCC(=C5)C(=O)N)O)O)O)OP(=O)(
    O)O)N
    6780
    5J9
    ZINC000263621013    		 1 C17 H19 N11 O4 InChI=1S/C17H19N11O4/c18-
    10-1-2-26(17(31)23-10)3-8
    -4-28(25-24-8)12-9(5-29)3
    2-16(13(12)30)27-7-22-11-
    14(19)20-6-21-15(11)27/h1
    -2,4,6-7,9,12-13,16,29-30
    H,3,5H2,(H2,18,23,31)(H2,
    19,20,21)/t9-,12-,13-,16-
    /m1/s1;
    RYUXRYKLIYXCJZ-RVXWVPLUSA-N    		 c1c(nnn1C2C(OC(C2O)n3cnc4c3ncnc4N)CO)CN5
    C=CC(=NC5=O)N; c1c(nnn1[C@@H]2[C@H](O[C@
    H]([C@@H]2O)n3cnc4c3ncnc4N)CO)CN5C=CC(=N
    C5=O)N; c12c(c(N)ncn1)ncn2C5C(C(n4cc(CN3
    C(=O)N=C(C=C3)N)nn4)C(O5)CO)O; NC1=NC(=O
    )N(Cc2cn(nn2)[CH]3[CH](O)[CH](O[CH]3CO)n
    4cnc5c(N)ncnc45)C=C1; NC1=NC(=O)N(Cc2cn(
    nn2)[C@H]3[C@@H](O)[C@@H](O[C@@H]3CO)n4c
    nc5c(N)ncnc45)C=C1    		 3'-{4-[(4-amino-2-oxopyrimidin-1(2H)-yl)methyl]-1H-1,2,3-triazol-1-yl}-3'-deoxyadenosine
    6781
    5JA
    CHEMBL5308290
    ZINC000263620884    		 1 C29 H37 N9 O InChI=1S/C29H37N9O/c1-21-
    19-24-26(28(35(2)33-24)22
    -7-5-4-6-8-22)27-23(21)20
    -30-29(32-27)31-25-9-10-3
    8(34-25)16-15-36-11-13-37
    (14-12-36)17-18-39-3/h4-1
    0,20-21H,11-19H2,1-3H3,(H
    ,30,31,32,34)/t21-/m1/s1;
    PHQDLOFSIWRQJZ-OAQYLSRUSA-N    		 COCCN1CCN(CC1)CCn2ccc(Nc3ncc4[C@H](C)Cc5
    nn(C)c(c6ccccc6)c5c4n3)n2; C[C@@H]1Cc2c(
    c(n(n2)C)c3ccccc3)-c4c1cnc(n4)Nc5ccn(n5)
    CCN6CCN(CC6)CCOC; n1c4c6c(CC(c4cnc1Nc3cc
    n(CCN2CCN(CC2)CCOC)n3)C)nn(c6c5ccccc5)C;
    CC1Cc2c(c(n(n2)C)c3ccccc3)-c4c1cnc(n4)N
    c5ccn(n5)CCN6CCN(CC6)CCOC; COCCN1CCN(CC1
    )CCn2ccc(Nc3ncc4[CH](C)Cc5nn(C)c(c6ccccc
    6)c5c4n3)n2    		 (5R)-N-(1-{2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl}-1H-pyrazol-3-yl)-5,8-dimethyl-9-phenyl-6,8-dihydro-5H-pyrazolo[3,4-h]quinazolin-2-amine
    6782
    5JB    		 2 C48 H76 N7 O18 P3 S InChI=1S/C48H76N7O18P3S/c
    1-27(32-12-13-33-31-11-10
    -29-22-30(56)14-17-47(29,
    5)34(31)15-18-48(32,33)6)
    8-7-9-28(2)45(61)77-21-20
    -50-36(57)16-19-51-43(60)
    40(59)46(3,4)24-70-76(67,
    68)73-75(65,66)69-23-35-3
    9(72-74(62,63)64)38(58)44
    (71-35)55-26-54-37-41(49)
    52-25-53-42(37)55/h22,25-
    28,31-35,38-40,44,58-59H,
    7-21,23-24H2,1-6H3,(H,50,
    57)(H,51,60)(H,65,66)(H,6
    7,68)(H2,49,52,53)(H2,62,
    63,64)/t27-,28+,31+,32-,3
    3+,34+,35-,38-,39-,40+,44
    -,47+,48-/m1/s1;
    QHTNQHCVKNUPEI-ZAXAEIALSA-N    		 CC(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C
    )COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c
    2ncnc3N)O)OP(=O)(O)O)O)C4CCC5C4(CCC6C5CC
    C7=CC(=O)CCC67C)C; C[C@H](CCC[C@H](C)C(=
    O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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]4CC[C@H]5[C@@H]6CCC7=CC(=O)CC[C@]7(C)[
    C@H]6CC[C@]45C; C[C@H](CCC[C@H](C)C(=O)S
    CCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)
    OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)
    n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)[C@H]4CC[C
    @@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[
    C@]67C)C; C[CH](CCC[CH](C)C(=O)SCCNC(=O)
    CCNC(=O)[CH](O)C(C)(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]4CC[CH]5[CH]6CCC
    7=CC(=O)CC[C]7(C)[CH]6CC[C]45C    		 (25S)-3-oxocholest-4-en-26-oyl-CoA
    6783
    5JC
    CHEMBL1143
    ZINC000000388057    		 11 C6 H4 Cl2 O InChI=1S/C6H4Cl2O/c7-4-1-
    2-6(9)5(8)3-4/h1-3,9H;
    HFZWRUODUSTPEG-UHFFFAOYSA-N    		 Oc1ccc(Cl)cc1Cl; Clc1c(ccc(c1)Cl)O; c1cc
    (c(cc1Cl)Cl)O    		 2,4-dichlorophenol
    6784
    5JD
    CHEMBL1549385
    ZINC000000388513    		 1 C6 H4 Cl2 O InChI=1S/C6H4Cl2O/c7-5-2-
    1-4(9)3-6(5)8/h1-3,9H;
    WDNBURPWRNALGP-UHFFFAOYSA-N    		 Oc1ccc(Cl)c(Cl)c1; c1c(Cl)c(Cl)ccc1O; c1
    cc(c(cc1O)Cl)Cl    		 3,4-dichlorophenol
    6785
    5JE    		 1 C10 H8 N4 InChI=1S/C10H8N4/c1-2-4-9
    -8(3-1)12-10(13-9)14-6-5-
    11-7-14/h1-7H,(H,12,13);
    RBPYXJCCKORRRN-UHFFFAOYSA-N    		 [nH]1c2ccccc2nc1n3ccnc3; c1ccc2c(c1)[nH]
    c(n2)n3ccnc3    		 2-IMIDAZOL-1-YL-1H-BENZIMIDAZOLE
    6786
    5JF
    CHEMBL16656
    ZINC000000388511    		 1 C6 H4 Cl2 O InChI=1S/C6H4Cl2O/c7-4-2-
    1-3-5(9)6(4)8/h1-3,9H;
    UMPSXRYVXUPCOS-UHFFFAOYSA-N    		 Clc1c(Cl)cccc1O; Oc1cccc(Cl)c1Cl; c1cc(c
    (c(c1)Cl)Cl)O    		 2,3-dichlorophenol
    6787
    5JG
    CHEMBL3746463
    ZINC000263620567    		 4 C20 H23 Cl F N5 O2 InChI=1S/C20H23ClFN5O2/c1
    -28-15-7-12(14(22)8-16(15
    )29-2)19-26-18-17(13(21)1
    0-25-20(18)27-19)24-9-11-
    3-5-23-6-4-11/h7-8,10-11,
    23H,3-6,9H2,1-2H3,(H2,24,
    25,26,27);
    IRGAIDAWHGYOKD-UHFFFAOYSA-N    		 COc1cc(F)c(cc1OC)c2[nH]c3ncc(Cl)c(NCC4CC
    NCC4)c3n2; COc1cc(c(cc1OC)F)c2[nH]c3c(n2
    )c(c(cn3)Cl)NCC4CCNCC4; COc4c(cc(c(c1nc2
    c(n1)ncc(c2NCC3CCNCC3)Cl)c4)F)OC    		 6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine
    6788
    5JH    		 1 C35 H49 Cl N2 O9 InChI=1S/C35H49ClN2O9/c1-
    8-9-10-11-15-30(40)46-28-
    19-29(39)38(5)24-17-23(18
    -25(43-6)31(24)36)16-21(2
    )13-12-14-27(44-7)35(42)2
    0-26(45-33(41)37-35)22(3)
    32-34(28,4)47-32/h12-14,1
    7-18,22,26-28,32,42H,8-11
    ,15-16,19-20H2,1-7H3,(H,3
    7,41)/b14-12+,21-13+/t22-
    ,26-,27-,28+,32+,34+,35+/
    m1/s1;
    JUHLWCCZKVSYLI-QJSOEFEUSA-N    		 CCCCCCC(=O)OC1CC(=O)N(c2cc(cc(c2Cl)OC)CC
    (=CC=CC(C3(CC(C(C4C1(O4)C)C)OC(=O)N3)O)O
    C)C)C; CCCCCCC(=O)O[C@H]1CC(=O)N(c2cc(cc
    (c2Cl)OC)C/C(=C/C=C/[C@H]([C@]3(C[C@H]([
    C@H]([C@H]4[C@]1(O4)C)C)OC(=O)N3)O)OC)/C
    )C; CCCCCCC(=O)OC1CC(=O)N(C)c2cc(CC(C)=C
    C=CC(OC)C3(O)CC(OC(=O)N3)C(C)C3OC13C)cc(
    OC)c2Cl; CCCCCCC(=O)O[C@H]1CC(=O)N(C)c2c
    c(C/C(=C/C=C/[C@@H](OC)[C@@]3(O)C[C@@H](
    OC(=O)N3)[C@@H](C)[C@@H]4O[C@@]14C)C)cc(
    OC)c2Cl; CCCCCCC(=O)O[CH]1CC(=O)N(C)c2cc
    (CC(=CC=C[CH](OC)[C]3(O)C[CH](OC(=O)N3)[
    CH](C)[CH]4O[C]14C)C)cc(OC)c2Cl    		 (1R,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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-pentaen-6-yl heptanoate
    6789
    5JJ    		 4 C20 H17 Cl2 N3 InChI=1S/C20H17Cl2N3/c1-2
    -3-4-12-25(20-16(21)6-5-7
    -17(20)22)14-8-9-19-15(13
    -14)18(23)10-11-24-19/h5-
    11,13H,2,12H2,1H3,(H2,23,
    24);
    XBWBLXQDIZDDLL-UHFFFAOYSA-N    		 c1cc(N)c2c(n1)ccc(c2)N(c3c(Cl)cccc3Cl)CC
    #CCC; CCC#CCN(c1ccc2nccc(N)c2c1)c3c(Cl)c
    ccc3Cl; CCC#CCN(c1ccc2c(c1)c(ccn2)N)c3c(
    cccc3Cl)Cl    		 N~6~-(2,6-dichlorophenyl)-N~6~-(pent-2-yn-1-yl)quinoline-4,6-diamine
    6790
    5JK
    CHEMBL497207
    ZINC000004096158    		 15 C27 H46 O2 InChI=1S/C27H46O2/c1-17(2
    )7-6-8-18(3)21-9-10-22-25
    -23(12-14-27(21,22)5)26(4
    )13-11-20(28)15-19(26)16-
    24(25)29/h16-18,20-25,28-
    29H,6-15H2,1-5H3/t18-,20+
    ,21-,22+,23+,24-,25+,26+,
    27-/m1/s1;
    OYXZMSRRJOYLLO-RVOWOUOISA-N    		 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC
    [C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C
    4)O)C)O)C; CC(C)CCC[CH](C)[CH]1CC[CH]2[C
    H]3[CH](O)C=C4C[CH](O)CC[C]4(C)[CH]3CC[C
    ]12C; CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C
    3(CCC(C4)O)C)O)C; CC34CCC2C1(CCC(O)CC1=C
    C(C2C3CCC4C(C)CCCC(C)C)O)C; CC(C)CCC[C@@
    H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[
    C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C    		 7alpha-hydroxycholesterol;
    (3beta,7alpha,9beta,14beta)-cholest-5-ene-3,7-diol
    6791
    5JL
    CHEMBL1416049
    ZINC000017284313    		 2 C5 H4 N4 O S2 InChI=1S/C5H4N4OS2/c10-3-
    1-2(7-4(11)6-1)8-5(12)9-3
    /h(H4,6,7,8,9,10,11,12);
    NDSUZZIWNBVBKW-UHFFFAOYSA-N    		 C2=1NC(NC=1C(NC(N2)=S)=O)=S; O=C1NC(=S)N
    C2=C1NC(=S)N2; C12=C(NC(=S)N1)NC(=S)NC2=
    O    		 2,8-dithioxo-1,2,3,7,8,9-hexahydro-6H-purin-6-one
    6792
    5JM
    CHEMBL3754069
    ZINC000043201616    		 1 C26 H21 Cl N6 O4 InChI=1S/C26H21ClN6O4/c27
    -20-9-12-23(33-16-28-31-3
    2-33)19(15-20)8-13-24(34)
    30-22(14-17-4-2-1-3-5-17)
    25(35)29-21-10-6-18(7-11-
    21)26(36)37/h1-13,15-16,2
    2H,14H2,(H,29,35)(H,30,34
    )(H,36,37)/b13-8+/t22-/m0
    /s1;
    FMPAHDTULKAUPN-SYZXBLONSA-N    		 c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)C(=O)O)NC(=
    O)C=Cc3cc(ccc3n4cnnn4)Cl; OC(=O)c1ccc(NC
    (=O)[CH](Cc2ccccc2)NC(=O)C=Cc3cc(Cl)ccc3
    n4cnnn4)cc1; N(c1ccc(C(O)=O)cc1)C(C(NC([
    C@H]=[C@H]c2cc(Cl)ccc2n3nnnc3)=O)Cc4cccc
    c4)=O; c1ccc(cc1)C[C@@H](C(=O)Nc2ccc(cc2
    )C(=O)O)NC(=O)/C=C/c3cc(ccc3n4cnnn4)Cl;
    OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)
    /C=C/c3cc(Cl)ccc3n4cnnn4)cc1    		 4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid
    6793
    5JN
    ZINC000263621071    		 3 C22 H26 N2 O7 InChI=1S/C22H26N2O7/c1-15
    -11-16(2)13-18(12-15)23-2
    0(25)14-17-5-7-19(8-6-17)
    31-22(3,4)21(26)29-9-10-3
    0-24(27)28/h5-8,11-13H,9-
    10,14H2,1-4H3,(H,23,25);
    TVDZEGBJVSYGIU-UHFFFAOYSA-N    		 Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)OCC
    O[N+]([O-])=O)cc2)c1; Cc1cc(C)cc(c1)NC(=
    O)Cc2ccc(cc2)OC(C)(C(OCCO[N+](=O)[O-])=O
    )C; Cc1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC(C)(C
    )C(=O)OCCO[N+](=O)[O-])C    		 2-(nitrooxy)ethyl 2-(4-{2-[(3,5-dimethylphenyl)amino]-2-oxoethyl}phenoxy)-2-methylpropanoate
    6794
    5JO
    ZINC000263620827    		 0 C13 H16 N5 O7 P InChI=1S/C13H16N5O7P/c1-2
    -3-23-10-9(19)7(4-24-26(2
    0,21)22)25-13(10)18-6-17-
    8-11(14)15-5-16-12(8)18/h
    1,5-7,9-10,13,19H,3-4H2,(
    H2,14,15,16)(H2,20,21,22)
    /t7-,9-,10-,13-/m1/s1;
    ODQWOSMBGNICLO-QYVSTXNMSA-N    		 C#CCO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2
    ncnc3N)COP(=O)(O)O)O; C#CCOC1C(C(OC1n2cn
    c3c2ncnc3N)COP(=O)(O)O)O; Nc1ncnc2n(cnc1
    2)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
    CC#C; O(CC1C(O)C(OCC#C)C(O1)n2c3c(nc2)c(
    N)ncn3)P(O)(O)=O; Nc1ncnc2n(cnc12)[C@@H]
    3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3OCC
    #C    		 2'-O-prop-2-yn-1-yladenosine 5'-(dihydrogen phosphate);
    2'-Propargyl-Adenosine
    6795
    5JP
    ZINC000002384916    		 0 C4 H9 N O3 InChI=1S/C4H9NO3/c1-5-3(2
    -6)4(7)8/h3,5-6H,2H2,1H3,
    (H,7,8)/t3-/m0/s1;
    PSFABYLDRXJYID-VKHMYHEASA-N    		 CN[CH](CO)C(O)=O; CN[C@@H](CO)C(O)=O; CN
    [C@@H](CO)C(=O)O; CNC(CO)C(=O)O; O=C(O)C
    (CO)NC    		 N-methyl-L-serine
    6796
    5JQ
    CHEMBL3818787
    ZINC000018145973    		 1 C5 H4 N4 O2 S InChI=1S/C5H4N4O2S/c10-3-
    1-2(7-4(11)6-1)8-5(12)9-3
    /h(H4,6,7,8,9,10,11,12);
    JDAXHCJXSLHZAG-UHFFFAOYSA-N    		 C12=C(NC(=O)N1)NC(=S)NC2=O; O=C1NC2=C(N1
    )C(=O)NC(=S)N2; C2=1NC(NC=1C(NC(N2)=S)=O
    )=O    		 2-thioxo-2,3,7,9-tetrahydro-1H-purine-6,8-dione
    6797
    5JR    		 2 C33 H42 N8 O5 InChI=1S/C33H42N8O5/c1-5-
    29(42)35-27-10-7-8-11-28(
    27)36-32-34-21-23-22-41(2
    4-18-25(45-3)20-26(19-24)
    46-4)33(44)40(31(23)37-32
    )13-9-12-38-14-16-39(17-1
    5-38)30(43)6-2/h7-8,10-11
    ,18-21H,5-6,9,12-17,22H2,
    1-4H3,(H,35,42)(H,34,36,3
    7);
    YKUVMKFEISXAJC-UHFFFAOYSA-N    		 CCC(=O)Nc1ccccc1Nc2ncc3CN(C(=O)N(CCCN4CC
    N(CC4)C(=O)CC)c3n2)c5cc(OC)cc(OC)c5; CCC
    (=O)Nc1ccccc1Nc2ncc3c(n2)N(C(=O)N(C3)c4c
    c(cc(c4)OC)OC)CCCN5CCN(CC5)C(=O)CC    		 N-[2-[[3-(3,5-dimethoxyphenyl)-2-oxidanylidene-1-[3-(4-propanoylpiperazin-1-yl)propyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]propanamide
    6798
    5JS    		 1 C36 H41 Cl N2 O8 InChI=1S/C36H41ClN2O8/c1-
    21-11-10-14-27(43-5)25-19
    -28(45-35(42)38-25)22(2)3
    4-36(3,47-34)30(46-32(41)
    18-23-12-8-7-9-13-23)20-3
    1(40)39(4)26-16-24(15-21)
    17-29(44-6)33(26)37/h7-14
    ,16-17,22,27-28,30,34H,15
    ,18-20H2,1-6H3/b14-10+,21
    -11+/t22-,27-,28+,30+,34+
    ,36+/m1/s1;
    CISNFYRFDIAZNM-LLXKZFHVSA-N    		 CC1C2CC(=NC(=O)O2)C(OC)C=CC=C(C)Cc2cc(c(
    Cl)c(OC)c2)N(C)C(=O)CC(OC(=O)Cc2ccccc2)C
    2(C)OC12; CC1C2CC(=NC(=O)O2)C(C=CC=C(Cc3
    cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=
    O)Cc5ccccc5)C)C)OC; CO[CH]1C=CC=C(C)Cc2c
    c(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)Cc3c
    cccc3)[C]4(C)O[CH]4[CH](C)[CH]5CC1=NC(=O
    )O5; 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)Cc5ccccc5)C)\
    C)OC; CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl
    )c(c2)N(C)C(=O)C[C@H](OC(=O)Cc3ccccc3)[C
    @]4(C)O[C@H]4[C@H](C)[C@@H]5CC1=NC(=O)O5    		 (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 phenylacetate
    6799
    5JT
    CHEMBL4074998
    ZINC000116450181    		 2 C11 H15 N5 InChI=1S/C11H15N5/c12-8-2
    -1-5-16(6-8)11-9-3-4-13-1
    0(9)14-7-15-11/h3-4,7-8H,
    1-2,5-6,12H2,(H,13,14,15)
    /t8-/m1/s1;
    RAXIOGMWIDLDQC-MRVPVSSYSA-N    		 N[CH]1CCCN(C1)c2ncnc3[nH]ccc23; c1c[nH]c
    2c1c(ncn2)N3CCC[C@H](C3)N; c2nc3c(c(N1CC
    (CCC1)N)n2)ccn3; c1c[nH]c2c1c(ncn2)N3CCC
    C(C3)N; N[C@@H]1CCCN(C1)c2ncnc3[nH]ccc23    		 (3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine
    6800
    5JU    		 2 C32 H36 Cl N9 O2 S InChI=1S/C32H36ClN9O2S/c1
    -20-23(7-3-11-34-20)28-25
    -16-21(8-9-26(25)45-29(28
    )33)40-32(44)37-17-27(43)
    35-12-5-14-41(2)22-6-4-15
    -42(18-22)31-24-10-13-36-
    30(24)38-19-39-31/h3,7-9,
    11,13,16,19,22H,4-6,10,12
    ,14-15,17-18H2,1-2H3,(H,3
    5,43)(H2,37,40,44)/t22-/m
    1/s1;
    BUHUWDQAOUQQHQ-JOCHJYFZSA-N    		 Cc1c(cccn1)c2c3cc(ccc3sc2Cl)NC(=O)NCC(=O
    )NCCCN(C)C4CCCN(C4)c5c6c(ncn5)N=CC6; CN(
    CCCNC(=O)CNC(=O)Nc1ccc2sc(Cl)c(c3cccnc3C
    )c2c1)[C@@H]4CCCN(C4)c5ncnc6N=CCc56; c6(
    c(c5c4cc(NC(=O)NCC(NCCCN(C)C3CCCN(c2c1CC
    =Nc1ncn2)C3)=O)ccc4sc5Cl)cccn6)C; Cc1c(c
    ccn1)c2c3cc(ccc3sc2Cl)NC(=O)NCC(=O)NCCCN
    (C)[C@@H]4CCCN(C4)c5c6c(ncn5)N=CC6; CN(C
    CCNC(=O)CNC(=O)Nc1ccc2sc(Cl)c(c3cccnc3C)
    c2c1)[CH]4CCCN(C4)c5ncnc6N=CCc56    		 N~2~-{[2-chloro-3-(2-methylpyridin-3-yl)-1-benzothiophen-5-yl]carbamoyl}-N-(3-{methyl[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino}propyl)glycinamide
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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