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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
    8801
    75I    		 2 C7 H17 O15 P3 InChI=1S/C7H17O15P3/c8-1-
    2-3(9)6(21-24(14,15)16)4(
    10)7(22-25(17,18)19)5(2)2
    0-23(11,12)13/h2-10H,1H2,
    (H2,11,12,13)(H2,14,15,16
    )(H2,17,18,19)/t2-,3-,4-,
    5+,6+,7+/m0/s1;
    QCSGZYRCELECJV-YQHQLQMSSA-N    		 OC[C@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H
    ](O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O
    )=O; C(C1C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O
    )O)OP(=O)(O)O)O)O; C([C@H]1[C@@H]([C@H](
    [C@@H]([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)
    O)O)OP(=O)(O)O)O)O; OC[CH]1[CH](O)[CH](O
    [P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH
    ]1O[P](O)(O)=O    		 DL-6-deoxy-6-hydroxy-methyl-scyllo-inositol 1,2,4-trisphosphate;
    [(1R,2S,3S,4R,5S,6R)-2-(hydroxymethyl)-3,5-bis(oxidanyl)-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate
    8802
    75J
    ZINC000584904971    		 2 C24 H24 N8 O InChI=1S/C24H24N8O/c1-2-3
    -12-30-20-21(28-24(30)29-
    11-6-9-19(26)16-29)31-13-
    10-27-23(31)32(22(20)33)1
    5-18-8-5-4-7-17(18)14-25/
    h4-5,7-8,10,13,19H,6,9,11
    -12,15-16,26H2,1H3/t19-/m
    1/s1;
    FEXBDHCWKVFWPP-LJQANCHMSA-N    		 c1cc(c(cc1)CN2C(c4c(n3ccnc23)nc(n4CC#CC)
    N5CC(CCC5)N)=O)C#N; CC#CCn1c(nc2n3ccnc3N
    (Cc4ccccc4C#N)C(=O)c12)N5CCC[C@@H](N)C5;
    CC#CCn1c2c(nc1N3CCC[C@H](C3)N)-n4ccnc4N
    (C2=O)Cc5ccccc5C#N; CC#CCn1c(nc2n3ccnc3N
    (Cc4ccccc4C#N)C(=O)c12)N5CCC[CH](N)C5; C
    C#CCn1c2c(nc1N3CCCC(C3)N)-n4ccnc4N(C2=O)
    Cc5ccccc5C#N    		 2-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile
    8803
    75K
    ZINC000584905273    		 1 C8 H7 N O3 InChI=1S/C8H7NO3/c1-4-3-6
    -7(8(10)11-4)9-5(2)12-6/h
    3H,1-2H3;
    ZJAOWOARDLUNKM-UHFFFAOYSA-N    		 CC1=Cc2oc(C)nc2C(=O)O1; Cc1nc2c(o1)C=C(O
    C2=O)C    		 2,6-DIMETHYL-4H-PYRANO[3,4-D][1,3]OXAZOL-4-ONE
    8804
    75L
    CHEMBL4557196
    ZINC000584905187    		 2 C27 H31 N9 O InChI=1S/C27H31N9O/c1-3-4
    -14-35-23-24(31-26(35)33-
    12-7-9-19(28)16-33)36-15-
    8-13-34(27(36)32-25(23)37
    )17-22-29-18(2)20-10-5-6-
    11-21(20)30-22/h5-6,10-11
    ,19H,7-9,12-17,28H2,1-2H3
    /t19-/m1/s1;
    QWESHPQYRLOVFN-LJQANCHMSA-N    		 CC#CCn1c2c(nc1N3CCC[C@H](C3)N)N4CCCN(C4=
    NC2=O)Cc5nc(c6ccccc6n5)C; C=21N(CCCN1c3c
    (C(N=2)=O)n(CC#CC)c(n3)N4CC(CCC4)N)Cc5nc
    6c(c(n5)C)cccc6; CC#CCn1c(nc2N3CCCN(Cc4n
    c(C)c5ccccc5n4)C3=NC(=O)c12)N6CCC[C@@H](
    N)C6; CC#CCn1c2c(nc1N3CCCC(C3)N)N4CCCN(C
    4=NC2=O)Cc5nc(c6ccccc6n5)C; CC#CCn1c(nc2
    N3CCCN(Cc4nc(C)c5ccccc5n4)C3=NC(=O)c12)N
    6CCC[CH](N)C6    		 2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-6-[(4-methylquinazolin-2-yl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b]purin-4(3H)-one
    8805
    75M
    ZINC000584905081    		 2 C24 H24 N8 O InChI=1S/C24H24N8O/c1-2-3
    -12-30-20-21(28-24(30)29-
    11-4-5-19(26)16-29)31-13-
    10-27-23(31)32(22(20)33)1
    5-18-8-6-17(14-25)7-9-18/
    h6-10,13,19H,4-5,11-12,15
    -16,26H2,1H3/t19-/m1/s1;
    KWDNXNYGKOAJBG-LJQANCHMSA-N    		 CC#CCn1c2c(nc1N3CCC[C@H](C3)N)-n4ccnc4N(
    C2=O)Cc5ccc(cc5)C#N; CC#CCn1c(nc2n3ccnc3
    N(Cc4ccc(cc4)C#N)C(=O)c12)N5CCC[CH](N)C5
    ; CC#CCn1c(nc2n3ccnc3N(Cc4ccc(cc4)C#N)C(
    =O)c12)N5CCC[C@@H](N)C5; CC#CCn1c2c(nc1N
    3CCCC(C3)N)-n4ccnc4N(C2=O)Cc5ccc(cc5)C#N
    ; c12n5ccnc5N(C(c1n(c(n2)N3CC(CCC3)N)CC#
    CC)=O)Cc4ccc(C#N)cc4    		 4-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile
    8806
    75N
    ZINC000584905092    		 2 C26 H27 N9 O InChI=1S/C26H27N9O/c1-3-4
    -13-33-22-23(31-26(33)32-
    12-7-8-18(27)15-32)34-14-
    11-28-25(34)35(24(22)36)1
    6-21-29-17(2)19-9-5-6-10-
    20(19)30-21/h5-6,9-11,14,
    18H,7-8,12-13,15-16,27H2,
    1-2H3/t18-/m1/s1;
    MQXMHDINDWMFHK-GOSISDBHSA-N    		 CC#CCn1c2c(nc1N3CCCC(C3)N)-n4ccnc4N(C2=O
    )Cc5nc(c6ccccc6n5)C; CC#CCn1c2c(nc1N3CCC
    [C@H](C3)N)-n4ccnc4N(C2=O)Cc5nc(c6ccccc6
    n5)C; CC#CCn1c(nc2n3ccnc3N(Cc4nc(C)c5ccc
    cc5n4)C(=O)c12)N6CCC[CH](N)C6; CC#CCn1c(
    nc2n3ccnc3N(Cc4nc(C)c5ccccc5n4)C(=O)c12)
    N6CCC[C@@H](N)C6; C(#CCn5c2c(n1c(ncc1)N(
    C2=O)Cc4nc(c3ccccc3n4)C)nc5N6CCCC(C6)N)C    		 2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]-3H-imidazo[2,1-b]purin-4(5H)-one
    8807
    75O
    CHEMBL3986871    		 2 C17 H16 Cl N3 O3 InChI=1S/C17H16ClN3O3/c1-
    21(2)15-5-4-9(16(20-15)24
    -3)10-6-11-12(17(22)23)8-
    19-14(11)7-13(10)18/h4-8,
    19H,1-3H3,(H,22,23);
    MJHBRTGGZYSCHJ-UHFFFAOYSA-N    		 n2cc(c3cc(c1c(nc(cc1)N(C)C)OC)c(cc23)Cl)
    C(O)=O; CN(C)c1ccc(c(n1)OC)c2cc3c(cc2Cl)
    [nH]cc3C(=O)O; COc1nc(ccc1c2cc3c([nH]cc3
    C(O)=O)cc2Cl)N(C)C    		 6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1H-indole-3-carboxylic acid
    8808
    75P
    CHEMBL4793474
    ZINC000584905211    		 1 C24 H38 N6 O2 InChI=1S/C24H38N6O2/c1-31
    -21-17-19-20(18-22(21)32-
    16-9-25)27-24(30-14-7-8-1
    5-30)28-23(19)26-10-3-2-4
    -11-29-12-5-6-13-29/h17-1
    8H,2-16,25H2,1H3,(H,26,27
    ,28);
    UEDAXBZCRLISHC-UHFFFAOYSA-N    		 c12cc(OCCN)c(OC)cc1c(nc(n2)N3CCCC3)NCCCC
    CN4CCCC4; COc1cc2c(cc1OCCN)nc(nc2NCCCCCN
    3CCCC3)N4CCCC4; COc1cc2c(NCCCCCN3CCCC3)n
    c(nc2cc1OCCN)N4CCCC4    		 7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(pyrrolidin-1-yl)pentyl]quinazolin-4-amine
    8809
    75Q
    CHEMBL4065925    		 1 C23 H24 Cl2 N4 O InChI=1S/C23H24Cl2N4O/c1-
    15-3-4-18(16(2)28-15)14-3
    0-23-20(24)11-19(12-21(23
    )25)17-5-6-27-22(13-17)29
    -9-7-26-8-10-29/h3-6,11-1
    3,26H,7-10,14H2,1-2H3;
    RMXRTRBIKXITFB-UHFFFAOYSA-N    		 C1N(CCNC1)c2nccc(c2)c3cc(Cl)c(c(c3)Cl)OC
    c4ccc(C)nc4C; Cc1ccc(c(n1)C)COc2c(cc(cc2
    Cl)c3ccnc(c3)N4CCNCC4)Cl; Cc1ccc(COc2c(C
    l)cc(cc2Cl)c3ccnc(c3)N4CCNCC4)c(C)n1    		 1-(4-{3,5-dichloro-4-[(2,6-dimethylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine
    8810
    75R
    CHEMBL4081852    		 1 C23 H24 Cl2 N4 O InChI=1S/C23H24Cl2N4O/c1-
    15-3-5-27-16(2)19(15)14-3
    0-23-20(24)11-18(12-21(23
    )25)17-4-6-28-22(13-17)29
    -9-7-26-8-10-29/h3-6,11-1
    3,26H,7-10,14H2,1-2H3;
    UBIXTVHUCALUIC-UHFFFAOYSA-N    		 Cc1ccnc(C)c1COc2c(Cl)cc(cc2Cl)c3ccnc(c3)
    N4CCNCC4; C1N(CCNC1)c2cc(ccn2)c3cc(Cl)c(
    c(c3)Cl)OCc4c(C)ccnc4C; Cc1ccnc(c1COc2c(
    cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl)C    		 1-(4-{3,5-dichloro-4-[(2,4-dimethylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine
    8811
    75S
    CHEMBL4083888    		 1 C22 H22 Cl2 N4 O InChI=1S/C22H22Cl2N4O/c1-
    15-17(3-2-5-26-15)14-29-2
    2-19(23)11-18(12-20(22)24
    )16-4-6-27-21(13-16)28-9-
    7-25-8-10-28/h2-6,11-13,2
    5H,7-10,14H2,1H3;
    KDTZTRFMUYKFDT-UHFFFAOYSA-N    		 C1N(CCNC1)c2nccc(c2)c3cc(Cl)c(c(c3)Cl)OC
    c4cccnc4C; Cc1c(cccn1)COc2c(cc(cc2Cl)c3c
    cnc(c3)N4CCNCC4)Cl; Cc1ncccc1COc2c(Cl)cc
    (cc2Cl)c3ccnc(c3)N4CCNCC4    		 1-(4-{3,5-dichloro-4-[(2-methylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine
    8812
    75T
    CHEMBL4101887    		 1 C24 H26 N2 O InChI=1S/C24H26N2O/c1-18-
    23(6-3-13-26-18)17-27-24-
    9-7-19(8-10-24)21-4-2-5-2
    2(16-21)20-11-14-25-15-12
    -20/h2-10,13,16,20,25H,11
    -12,14-15,17H2,1H3;
    ABQOLQKFNLZDIM-UHFFFAOYSA-N    		 Cc1c(cccn1)COc2ccc(cc2)c3cccc(c3)C4CCNCC
    4; Cc1ncccc1COc2ccc(cc2)c3cccc(c3)C4CCNC
    C4; C1CNCCC1c2cc(ccc2)c3ccc(cc3)OCc4c(nc
    cc4)C    		 2-methyl-3-({[3'-(piperidin-4-yl)[1,1'-biphenyl]-4-yl]oxy}methyl)pyridine
    8813
    75U
    CHEMBL1214598
    DB13609
    ZINC000019907652    		 27 C22 H25 Br N2 O3 S InChI=1S/C22H25BrN2O3S/c1
    -5-28-22(27)20-18(13-29-1
    4-9-7-6-8-10-14)25(4)17-1
    1-16(23)21(26)15(19(17)20
    )12-24(2)3/h6-11,26H,5,12
    -13H2,1-4H3;
    KCFYEAOKVJSACF-UHFFFAOYSA-N    		 CCOC(=O)c1c(n(c2c1c(c(c(c2)Br)O)CN(C)C)C
    )CSc3ccccc3; c1(CN(C)C)c(O)c(cc2c1c(C(OC
    C)=O)c(n2C)CSc3ccccc3)Br; CCOC(=O)c1c(CS
    c2ccccc2)n(C)c3cc(Br)c(O)c(CN(C)C)c13    		 ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate;
    Arbidol;
    Umifenovir
    8814
    75V
    DB07224
    ZINC000014961470    		 1 C15 H24 N2 O7 InChI=1S/C15H24N2O7/c1-5-
    7(3)9(12(18)16-8(4)14(20)
    21)17-13(19)10-11(24-10)1
    5(22)23-6-2/h7-11H,5-6H2,
    1-4H3,(H,16,18)(H,17,19)(
    H,20,21)/t7-,8-,9-,10-,11
    -/m0/s1;
    FCCIQOJEDMDETP-QHZLYTNSSA-N    		 CCOC(=O)[CH]1O[CH]1C(=O)N[CH]([CH](C)CC)
    C(=O)N[CH](C)C(O)=O; CCC(C)C(C(=O)NC(C)C
    (=O)O)NC(=O)C1C(O1)C(=O)OCC; O=C(NC(C(=O
    )NC(C(=O)O)C)C(C)CC)C1OC1C(=O)OCC; CC[C@
    H](C)[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)
    [C@@H]1[C@H](O1)C(=O)OCC; CCOC(=O)[C@H]1
    O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[
    C@@H](C)C(O)=O    		 N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCYL-L-ALANINE;
    CA075;
    N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-ALANINE
    8815
    75W    		 1 C6 H7 N3 O2 S InChI=1S/C6H7N3O2S/c7-9-5
    -1-3-6(4-2-5)12(8,10)11/h
    1-4,7H,(H2,8,10,11)/b9-7+;
    UNIHIQDMSWDAQH-VQHVLOKHSA-N    		 [H]/N=N/c1ccc(cc1)S(=O)(=O)N; N[S](=O)(=
    O)c1ccc(cc1)N=N; c1(S(=O)(=O)N)ccc(/N=N)
    cc1; c1cc(ccc1N=N)S(=O)(=O)N    		 4-[(E)-diazenyl]benzene-1-sulfonamide
    8816
    75X
    CHEMBL3110223
    ZINC000103255608    		 2 C19 H23 N5 O2 InChI=1S/C19H23N5O2/c1-11
    -13(8-5-9-14(11)25)16-21-
    15-17(22-16)23-19(20)24-1
    8(15)26-10-12-6-3-2-4-7-1
    2/h5,8-9,12,25H,2-4,6-7,1
    0H2,1H3,(H3,20,21,22,23,2
    4);
    GTQOUNMUULYWFG-UHFFFAOYSA-N    		 Cc1c(O)cccc1c2[nH]c3c(OCC4CCCCC4)nc(N)nc
    3n2; Cc1c(cccc1O)c2[nH]c3c(n2)nc(nc3OCC4
    CCCCC4)N; n2c(OCC1CCCCC1)c4c(nc2N)nc(c3c
    ccc(O)c3C)n4    		 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylphenol
    8817
    75Y    		 1 C12 H11 N3 O5 S InChI=1S/C12H11N3O5S/c13-
    21(19,20)9-3-1-8(2-4-9)14
    -10(16)7-15-11(17)5-6-12(
    15)18/h1-6H,7H2,(H,14,16)
    (H2,13,19,20);
    UXHVNEWXEIRLPY-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)C=CC2=O)
    cc1; c1cc(ccc1NC(=O)CN2C(=O)C=CC2=O)S(=O
    )(=O)N    		 2-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide
    8818
    75Z    		 1 C24 H19 F N6 O3 InChI=1S/C24H19FN6O3/c25-
    16-4-1-13(2-5-16)15-9-17(
    22(33)20(32)11-15)24(34)2
    6-8-7-21-29-23(31-30-21)1
    4-3-6-18-19(10-14)28-12-2
    7-18/h1-6,9-12,32-33H,7-8
    H2,(H,26,34)(H,27,28)(H,2
    9,30,31);
    JTVOGMMEJFMJHA-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCc3[nH]c
    (nn3)c4ccc5c(c4)nc[nH]5)F; c4(cc(C(NCCc3
    nc(c1ccc2c(c1)ncn2)nn3)=O)c(O)c(c4)O)c5c
    cc(cc5)F; Oc1cc(cc(c1O)C(=O)NCCc2[nH]c(n
    n2)c3ccc4[nH]cnc4c3)c5ccc(F)cc5    		 N-[2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide;
    N-{2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl}-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide
    8819
    760
    CHEMBL215344
    DB03672
    ZINC000003871299    		 1 C20 H20 N2 InChI=1S/C20H20N2/c1-2-8-
    15(9-3-1)14-21-20-16-10-4
    -6-12-18(16)22-19-13-7-5-
    11-17(19)20/h1-4,6,8-10,1
    2H,5,7,11,13-14H2,(H,21,2
    2);
    JYJAEHAURXXPSD-UHFFFAOYSA-N    		 c1ccc(cc1)CNc2c3ccccc3nc4c2CCCC4; C1CCc2
    c(C1)nc3ccccc3c2NCc4ccccc4; n1c4c(c(c2c1
    cccc2)NCc3ccccc3)CCCC4    		 9-(3-PHENYLMETHYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE;
    9-N-PHENYLMETHYLAMINO-TACRINE
    8820
    761
    CHEMBL383570
    DB01734
    ZINC000002007904    		 1 C13 H9 N O5 InChI=1S/C13H9NO5/c15-11(
    13(18)19)14-10-6-8-4-2-1-
    3-7(8)5-9(10)12(16)17/h1-
    6H,(H,14,15)(H,16,17)(H,1
    8,19);
    DQBLKSRRWDWNKQ-UHFFFAOYSA-N    		 OC(=O)C(=O)Nc1cc2ccccc2cc1C(O)=O; c1ccc2
    cc(c(cc2c1)C(=O)O)NC(=O)C(=O)O; O=C(O)C(
    =O)Nc2c(cc1c(cccc1)c2)C(=O)O    		 3-(OXALYL-AMINO)-NAPHTHALENE-2-CARBOXYLIC ACID
    8821
    762
    DB02366
    ZINC000005974814    		 3 C20 H15 Cl N4 O InChI=1S/C20H15ClN4O/c21-
    15-10-17-16(9-14(15)19(22
    )23)24-20(25-17)13-8-4-7-
    12(18(13)26)11-5-2-1-3-6-
    11/h1-10,26H,(H3,22,23)(H
    ,24,25);
    RPGVMAPDADAHPV-UHFFFAOYSA-N    		 NC(=[NH2+])c1cc2nc([nH]c2cc1Cl)c3cccc(c3
    [O-])c4ccccc4; c1ccc(cc1)c2cccc(c2[O-])c
    3[nH]c4cc(c(cc4n3)C(=[NH2+])N)Cl; [O-]c4
    c(c1ccccc1)cccc4c3nc2cc(c(Cl)cc2n3)\C(=[
    NH2+])N    		 3-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE;
    CRA_10762
    8822
    763    		 1 C24 H22 F N3 O4 InChI=1S/C24H22FN3O4/c25-
    19-4-2-16(3-5-19)18-12-20
    (23(30)22(29)13-18)24(31)
    27-8-1-11-32-15-28-10-7-1
    7-14-26-9-6-21(17)28/h2-7
    ,9-10,12-14,29-30H,1,8,11
    ,15H2,(H,27,31);
    RWYTVUVWQHASIX-UHFFFAOYSA-N    		 Oc1cc(cc(C(=O)NCCCOCn2ccc3cnccc23)c1O)c4
    ccc(F)cc4; c3c(C(NCCCOCn1c2c(cc1)cncc2)=
    O)c(O)c(O)cc3c4ccc(cc4)F; c1cc(ccc1c2cc(
    c(c(c2)O)O)C(=O)NCCCOCn3ccc4c3ccnc4)F    		 5-(4-fluorophenyl)-2,3-dihydroxy-N-[3-(pyrrolo[3,2-c]pyridin-1-ylmethoxy)propyl]benzamide;
    4'-fluoro-4,5-dihydroxy-N-{3-[(1H-pyrrolo[3,2-c]pyridin-1-yl)methoxy]propyl}[1,1'-biphenyl]-3-carboxamide
    8823
    765    		 4 C16 H24 N7 O5 InChI=1S/C16H23N7O5/c17-8
    (16(26)27)1-2-23(3-4-23)5
    -9-11(24)12(25)15(28-9)22
    -7-21-10-13(18)19-6-20-14
    (10)22/h6-9,11-12,15,24-2
    5H,1-5,17H2,(H2-,18,19,20
    ,26,27)/p+1/t8-,9+,11+,12
    +,15+/m0/s1;
    RSBBIDHMRYRIDJ-OPYVMVOTSA-O    		 N[C@@H](CC[N+]1(CC1)C[C@H]2O[C@H]([C@H](
    O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O; c1nc
    (c2c(n1)n(cn2)C3C(C(C(O3)C[N+]4(CC4)CCC(
    C(=O)O)N)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3
    [C@@H]([C@@H]([C@H](O3)C[N+]4(CC4)CC[C@@
    H](C(=O)O)N)O)O)N; C(CC(C(O)=O)N)[N+]4(C
    C1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)CC4; N[C
    H](CC[N+]1(CC1)C[CH]2O[CH]([CH](O)[CH]2O
    )n3cnc4c(N)ncnc34)C(O)=O    		 5'-{1-[(3S)-3-amino-3-carboxypropyl]aziridin-1-ium-1-yl}-5'-deoxyadenosine
    8824
    766    		 1 C24 H21 F N2 O3 S InChI=1S/C24H21FN2O3S/c25
    -18-6-4-15(5-7-18)16-12-2
    0(23(29)21(28)13-16)24(30
    )27-9-2-1-3-19-11-17-14-2
    6-10-8-22(17)31-19/h4-8,1
    0-14,28-29H,1-3,9H2,(H,27
    ,30);
    XWFQNEQLXCLGOK-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCc3cc4
    cnccc4s3)F; Oc1cc(cc(c1O)C(=O)NCCCCc2sc3
    ccncc3c2)c4ccc(F)cc4; N(CCCCc1sc2c(c1)cn
    cc2)C(c3c(c(cc(c3)c4ccc(cc4)F)O)O)=O    		 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide;
    4'-fluoro-4,5-dihydroxy-N-[4-(thieno[3,2-c]pyridin-2-yl)butyl][1,1'-biphenyl]-3-carboxamide
    8825
    767
    ZINC000584905106    		 2 C17 H27 N5 O2 InChI=1S/C17H27N5O2/c1-21
    (2)9-7-8-18-17-19-13-11-1
    5(24-6)14(23-5)10-12(13)1
    6(20-17)22(3)4/h10-11H,7-
    9H2,1-6H3,(H,18,19,20);
    OGNSGOBRJCYTGK-UHFFFAOYSA-N    		 COc1cc2nc(NCCCN(C)C)nc(N(C)C)c2cc1OC; CN
    (C)CCCNc1nc2cc(c(cc2c(n1)N(C)C)OC)OC    		 N2-(3-(dimethylamino)propyl)-6,7-dimethoxy-N4,N4-dimethylquinazoline-2,4-diamine
    8826
    768    		 1 C23 H28 Cl2 N4 O2 InChI=1S/C23H28Cl2N4O2/c2
    4-17-8-9-22(19(25)14-17)3
    1-16-18(30)15-29-21-7-3-2
    -6-20(21)28(23(29)26)13-1
    2-27-10-4-1-5-11-27/h2-3,
    6-9,14,18,26,30H,1,4-5,10
    -13,15-16H2/b26-23+/t18-/
    m1/s1;
    QMRFKZWWZBZQKJ-MVXIZWJUSA-N    		 O[C@@H](COc1ccc(Cl)cc1Cl)CN2C(=N)N(CCN3C
    CCCC3)c4ccccc24; [H]N=C1N(c2ccccc2N1CC(C
    Oc3ccc(cc3Cl)Cl)O)CCN4CCCCC4; O[CH](COc1
    ccc(Cl)cc1Cl)CN2C(=N)N(CCN3CCCCC3)c4cccc
    c24; Clc4ccc(OCC(O)CN1c3ccccc3N(C1=[N@H]
    )CCN2CCCCC2)c(Cl)c4; [H]/N=C/1\N(c2ccccc
    2N1C[C@H](COc3ccc(cc3Cl)Cl)O)CCN4CCCCC4    		 (2R)-1-(2,4-dichlorophenoxy)-3-[(2E)-2-imino-3-(2-piperidin-1-ylethyl)-2,3-dihydro-1H-benzimidazol-1-yl]propan-2-ol;
    1-(2,4-dichlorophenoxy)-3-{2-imino-3-[2-(1-piperidinyl)ethyl]-2,3-dihydro-1H-benzimidazol-1-yl}-2-propanol
    8827
    769    		 1 C25 H22 F N3 O3 InChI=1S/C25H22FN3O3/c26-
    20-6-4-17(5-7-20)19-14-21
    (24(31)23(30)15-19)25(32)
    28-10-2-1-3-12-29-13-9-18
    -16-27-11-8-22(18)29/h1,3
    -9,11,13-16,30-31H,2,10,1
    2H2,(H,28,32)/b3-1+;
    MYCHLIVPJDYHPD-HNQUOIGGSA-N    		 c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCC/C=C/Cn
    3ccc4c3ccnc4)F; c4c(c1cc(c(O)c(c1)O)C(NC
    C\C=C\Cn2c3c(cc2)cncc3)=O)ccc(c4)F; c1cc
    (ccc1c2cc(c(c(c2)O)O)C(=O)NCCC=CCn3ccc4c
    3ccnc4)F; Oc1cc(cc(c1O)C(=O)NCCC=CCn2ccc
    3cnccc23)c4ccc(F)cc4; Oc1cc(cc(c1O)C(=O)
    NCC\C=C\Cn2ccc3cnccc23)c4ccc(F)cc4    		 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide;
    4'-fluoro-4,5-dihydroxy-N-[(3E)-5-(1H-pyrrolo[3,2-c]pyridin-1-yl)pent-3-en-1-yl][1,1'-biphenyl]-3-carboxamide
    8828
    76A
    CHEMBL438485    		 1 C29 H27 N3 O3 InChI=1S/C29H27N3O3/c33-2
    3-10-5-18(6-11-23)17-1-3-
    19(4-2-17)27-26-16-21-15-
    20(7-14-25(21)28(26)32-31
    -27)29(35)30-22-8-12-24(3
    4)13-9-22/h1-7,10-11,14-1
    5,22,24,33-34H,8-9,12-13,
    16H2,(H,30,35)(H,31,32)/t
    22-,24-;
    VKPCXCHYSBVEMW-HCGLCNNCSA-N    		 O=C(NC1CCC(O)CC1)c2cc6c(cc2)c3c(c(nn3)c5
    ccc(c4ccc(O)cc4)cc5)C6; c1cc(ccc1c2ccc(c
    c2)O)c3c4c([nH]n3)-c5ccc(cc5C4)C(=O)NC6C
    CC(CC6)O; O[CH]1CC[CH](CC1)NC(=O)c2ccc3c
    (Cc4c3[nH]nc4c5ccc(cc5)c6ccc(O)cc6)c2; O
    [C@H]1CC[C@@H](CC1)NC(=O)c2ccc3c(Cc4c3[n
    H]nc4c5ccc(cc5)c6ccc(O)cc6)c2    		 3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL)-1,4-DIHYDROINDENO[1,2-C]PYRAZOLE-6-CARBOXAMIDE;
    3-(4'-HYDROXY-BIPHENYL-4-YL)-1,4-DIHYDRO-INDENO[1,2-C]PYRAZOLE-6-CARBOXYLIC ACID (4-HYDROXY-CYCLOHEXYL)-AMIDE
    8829
    76B    		 1 C23 H20 F N5 O3 InChI=1S/C23H20FN5O3/c1-1
    3-10-15(6-8-25-13)22-27-2
    0(28-29-22)7-9-26-23(32)1
    8-11-16(12-19(30)21(18)31
    )14-2-4-17(24)5-3-14/h2-6
    ,8,10-12,30-31H,7,9H2,1H3
    ,(H,26,32)(H,27,28,29);
    ZQNYOBSVRHHBCA-UHFFFAOYSA-N    		 n4c(c1ccnc(c1)C)nc(CCNC(c2c(O)c(O)cc(c2)
    c3ccc(cc3)F)=O)n4; Cc1cc(ccn1)c2nc([nH]n
    2)CCNC(=O)c3cc(cc(c3O)O)c4ccc(cc4)F; Cc1
    cc(ccn1)c2n[nH]c(CCNC(=O)c3cc(cc(O)c3O)c
    4ccc(F)cc4)n2    		 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-[5-(2-methylpyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzamide;
    4'-fluoro-4,5-dihydroxy-N-{2-[3-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,1'-biphenyl]-3-carboxamide
    8830
    76C
    CHEMBL3909674
    ZINC000220855860    		 2 C21 H17 Cl F N9 O InChI=1S/C21H17ClFN9O/c1-
    9-13(23)7-27-8-15(9)32-19
    (29-14-5-3-4-12(22)16(14)
    20(32)33)10(2)28-18-11(6-
    24)17(25)30-21(26)31-18/h
    3-5,7-8,10H,1-2H3,(H5,25,
    26,28,30,31)/t10-/m0/s1;
    UISOZEPWNXYPCK-JTQLQIEISA-N    		 C[C@H](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)
    c3C(=O)N2c4cncc(F)c4C; Cc1c(cncc1F)N2C(=
    O)c3c(cccc3Cl)N=C2C(C)Nc4c(c(nc(n4)N)N)C
    #N; Cc1c(cncc1F)N2C(=O)c3c(cccc3Cl)N=C2[
    C@H](C)Nc4c(c(nc(n4)N)N)C#N; C[CH](Nc1nc
    (N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4c
    ncc(F)c4C    		 2,4-bis(azanyl)-6-[[(1~{S})-1-[5-chloranyl-3-(5-fluoranyl-4-methyl-pyridin-3-yl)-4-oxidanylidene-quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
    8831
    76D
    CHEMBL3400905
    ZINC000000156213    		 1 C16 H24 O2 InChI=1S/C16H24O2/c1-9(2)
    12-7-13(10(3)4)15(16(17)1
    8)14(8-12)11(5)6/h7-11H,1
    -6H3,(H,17,18);
    ULVHAZFBJJXIDO-UHFFFAOYSA-N    		 O=C(O)c1c(cc(cc1C(C)C)C(C)C)C(C)C; CC(C)
    c1cc(C(C)C)c(C(O)=O)c(c1)C(C)C; CC(C)c1c
    c(c(c(c1)C(C)C)C(=O)O)C(C)C    		 2,4,6-tri(propan-2-yl)benzoic acid;
    2,4,6-triisopropylbenzoic acid
    8832
    76E
    CHEMBL5205826
    ZINC000263620260    		 3 C23 H17 Cl F4 N2 O4 S InChI=1S/C23H17ClF4N2O4S/
    c24-18-5-2-6-19(25)21(18)
    22(31)29-16-7-8-20-14(11-
    16)13-30(9-10-34-20)35(32
    ,33)17-4-1-3-15(12-17)23(
    26,27)28/h1-8,11-12H,9-10
    ,13H2,(H,29,31);
    BCCOZQIHZZQJIS-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)(=O)N2CCOc3ccc(cc3C2)NC(
    =O)c4c(cccc4Cl)F)C(F)(F)F; Fc1cccc(Cl)c1
    C(=O)Nc2ccc3OCCN(Cc3c2)[S](=O)(=O)c4cccc
    (c4)C(F)(F)F    		 2-CHLORO-6-FLUORO-N-[4-[3-(TRIFLUOROMETHYL)PHENYL]SULFONYL-3,5-DIHYDRO-2H-1,4-BENZOXAZEPIN-7-YL]BENZAMIDE
    8833
    76F    		 8 C41 H76 N O8 P InChI=1S/C41H76NO8P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    3-25-27-29-31-33-40(43)47
    -37-39(38-49-51(45,46)48-
    36-35-42)50-41(44)34-32-3
    0-28-26-24-22-20-18-16-14
    -12-10-8-6-4-2/h12-15,18,
    20,39H,3-11,16-17,19,21-3
    8,42H2,1-2H3,(H,45,46)/b1
    4-12?,15-13+,20-18?/t39-/
    m1/s1;
    SUGLKZVXTGKYMP-QNGDKYGQSA-N    		 CCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC
    N)OC(=O)CCCCCCCC=CCC=CCCCCC; CCCCCC/C=C/
    CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(
    =O)CCCCCCCC=CCC=CCCCCC; NCCOP(O)(=O)OCC(
    COC(=O)CCCCCCCCC\C=C\CCCCCC)OC(=O)CCCCCC
    C/C=C\C\C=C\CCCCC; CCCCCCC=CCCCCCCCCCC(=
    O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC
    =CCC=CCCCCC; CCCCCC\C=C\CCCCCCCCCC(=O)OC
    [C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C
    /C/C=C/CCCCC    		 (7E,21R,24S)-27-amino-24-hydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaheptacos-7-en-21-yl (9Z,12E)-octadeca-9,12-dienoate;
    DOPE
    8834
    76G    		 1 C24 H21 F N2 O3 S InChI=1S/C24H21FN2O3S/c25
    -18-6-4-15(5-7-18)17-12-2
    0(23(29)21(28)13-17)24(30
    )27-9-2-1-3-19-11-16-8-10
    -26-14-22(16)31-19/h4-8,1
    0-14,28-29H,1-3,9H2,(H,27
    ,30);
    XMHHXGQAUPXIKY-UHFFFAOYSA-N    		 N(CCCCc2cc1c(cncc1)s2)C(c3c(c(cc(c3)c4cc
    c(cc4)F)O)O)=O; c1cc(ccc1c2cc(c(c(c2)O)O
    )C(=O)NCCCCc3cc4ccncc4s3)F; Oc1cc(cc(c1O
    )C(=O)NCCCCc2sc3cnccc3c2)c4ccc(F)cc4    		 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide;
    4'-fluoro-4,5-dihydroxy-N-[4-(thieno[2,3-c]pyridin-2-yl)butyl][1,1'-biphenyl]-3-carboxamide
    8835
    76H    		 1 C18 H31 N7 O5 InChI=1S/C18H29N7O5/c1-2-
    5-21-9(3-4-10(19)18(28)29
    )6-11-13(26)14(27)17(30-1
    1)25-8-24-12-15(20)22-7-2
    3-16(12)25/h7-11,13-14,17
    ,21,26-27H,2-6,19H2,1H3,(
    H,28,29)(H2,20,22,23)/p+2
    /t9-,10+,11+,13+,14+,17+/
    m0/s1;
    ZDIZXAAADLAUDS-BRZDOZMNSA-P    		 CCC[NH2+][C@@H](CC[C@H](C(=O)O)[NH3+])C[
    C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc
    3N)O)O; CCC[NH2+][CH](CC[CH]([NH3+])C(O)
    =O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)n
    cnc23; CCC[NH2+][C@@H](CC[C@@H]([NH3+])C
    (O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c
    nc3c(N)ncnc23; CCC[NH2+]C(CCC(C(=O)O)[NH
    3+])CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O    		 [(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-propyl-azanium
    8836
    76I    		 4 C5 H11 N O4 InChI=1S/C5H11NO4/c1-3(2)
    6(10)4(7)5(8)9/h3-4,7,10H
    ,1-2H3,(H,8,9)/t4-/m0/s1;
    SAXCDYFGYFOTMB-BYPYZUCNSA-N    		 CC(C)N(C(C(=O)O)O)O; CC(C)N(O)[CH](O)C(O
    )=O; CC(C)N(O)[C@@H](O)C(O)=O; CC(C)N([C
    @H](C(=O)O)O)O    		 (2S)-2-oxidanyl-2-[oxidanyl(propan-2-yl)amino]ethanoic acid;
    2-hydroxy-2-(hydroxy(isopropyl)amino)acetate;
    (2S)-2-Hydroxy-2-[hydroxy(propan-2-yl)amino]acetic acid;
    87438397
    8837
    76J    		 2 C20 H35 N7 O5 InChI=1S/C20H33N7O5/c1-2-
    3-4-7-23-11(5-6-12(21)20(
    30)31)8-13-15(28)16(29)19
    (32-13)27-10-26-14-17(22)
    24-9-25-18(14)27/h9-13,15
    -16,19,23,28-29H,2-8,21H2
    ,1H3,(H,30,31)(H2,22,24,2
    5)/p+2/t11-,12-,13+,15+,1
    6+,19+/m0/s1;
    RFJREUSTWBSNNC-OAVPVUAOSA-P    		 CCCCC[NH2+][C@@H](CC[C@@H](C(=O)O)[NH3+]
    )C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2n
    cnc3N)O)O; CCCCC[NH2+]C(CCC(C(=O)O)[NH3+
    ])CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O; CCCCC[
    NH2+][C@@H](CC[C@H]([NH3+])C(O)=O)C[C@H]
    1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc2
    3; CCCCC[NH2+][CH](CC[CH]([NH3+])C(O)=O)
    C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc
    23    		 [(2~{S},5~{S})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-pentyl-azanium
    8838
    76K    		 1 C18 H31 N7 O6 InChI=1S/C18H29N7O6/c19-1
    0(18(29)30)3-2-9(21-4-1-5
    -26)6-11-13(27)14(28)17(3
    1-11)25-8-24-12-15(20)22-
    7-23-16(12)25/h7-11,13-14
    ,17,21,26-28H,1-6,19H2,(H
    ,29,30)(H2,20,22,23)/p+2/
    t9-,10+,11+,13+,14+,17+/m
    0/s1;
    UXRCPBKKSMEZKD-BRZDOZMNSA-P    		 Nc1ncnc2n(cnc12)[CH]3O[CH](C[CH](CC[CH](
    [NH3+])C(O)=O)[NH2+]CCCO)[CH](O)[CH]3O;
    Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C[C@H](CC[
    C@@H]([NH3+])C(O)=O)[NH2+]CCCO)[C@@H](O)
    [C@H]3O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC
    (CCC(C(=O)O)[NH3+])[NH2+]CCCO)O)O)N; c1n
    c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H]
    (O3)C[C@H](CC[C@H](C(=O)O)[NH3+])[NH2+]C
    CCO)O)O)N    		 [(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-(3-oxidanylpropyl)azanium
    8839
    76L    		 1 C18 H31 N7 O6 InChI=1S/C18H29N7O6/c1-8(
    26)5-21-9(2-3-10(19)18(29
    )30)4-11-13(27)14(28)17(3
    1-11)25-7-24-12-15(20)22-
    6-23-16(12)25/h6-11,13-14
    ,17,21,26-28H,2-5,19H2,1H
    3,(H,29,30)(H2,20,22,23)/
    p+2/t8-,9+,10-,11-,13-,14
    -,17-/m1/s1;
    OTZLYSCRIUWVSV-LZABMDAUSA-P    		 CC(C[NH2+]C(CCC(C(=O)O)[NH3+])CC1C(C(C(O
    1)n2cnc3c2ncnc3N)O)O)O; C[C@H](C[NH2+][C
    @@H](CC[C@H](C(=O)O)[NH3+])C[C@@H]1[C@H]
    ([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O; C
    [CH](O)C[NH2+][CH](CC[CH]([NH3+])C(O)=O)
    C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc
    23; C[C@@H](O)C[NH2+][C@@H](CC[C@@H]([NH
    3+])C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1
    O)n2cnc3c(N)ncnc23    		 [(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-[(2~{R})-2-oxidanylpropyl]azanium
    8840
    76M    		 1 C19 H33 N7 O5 InChI=1S/C19H31N7O5/c1-9(
    2)6-22-10(3-4-11(20)19(29
    )30)5-12-14(27)15(28)18(3
    1-12)26-8-25-13-16(21)23-
    7-24-17(13)26/h7-12,14-15
    ,18,22,27-28H,3-6,20H2,1-
    2H3,(H,29,30)(H2,21,23,24
    )/p+2/t10-,11+,12+,14+,15
    +,18+/m0/s1;
    JFKLCPCUECHESR-SNDYUSLUSA-P    		 CC(C)C[NH2+][C@@H](CC[C@H](C(=O)O)[NH3+]
    )C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2n
    cnc3N)O)O; CC(C)C[NH2+]C(CCC(C(=O)O)[NH3
    +])CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O; CC(C)
    C[NH2+][CH](CC[CH]([NH3+])C(O)=O)C[CH]1O
    [CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; CC(
    C)C[NH2+][C@@H](CC[C@@H]([NH3+])C(O)=O)C
    [C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)
    ncnc23    		 [(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-(2-methylpropyl)azanium
    8841
    76N    		 1 C23 H29 N O6 InChI=1S/C23H29NO6/c1-11-
    6-7-12-4-2-3-5-13(12)16(1
    1)19(27)17-18(26)14(10-24
    -22(17)28)23(29)9-8-15(25
    )20-21(23)30-20/h6-7,10-1
    3,15-16,20-21,25,29H,2-5,
    8-9H2,1H3,(H2,24,26,28)/t
    11-,12+,13+,15+,16+,20+,2
    1+,23-/m1/s1;
    RUSZWMAQLWKYIG-NCQRFLIRSA-N    		 CC1C=CC2CCCCC2C1C(=O)C3=C(C(=CNC3=O)C4(C
    CC(C5C4O5)O)O)O; C[C@@H]1C=C[C@@H]2CCCC[
    C@@H]2[C@H]1C(=O)C3=C(C(=CNC3=O)[C@@]4(C
    C[C@@H]([C@H]5[C@@H]4O5)O)O)O; C[C@@H]1C
    =C[C@@H]2CCCC[C@@H]2[C@H]1C(=O)C3=C(O)C(
    =CNC3=O)[C@]4(O)CC[C@H](O)[C@@H]5O[C@H]4
    5; C[CH]1C=C[CH]2CCCC[CH]2[CH]1C(=O)C3=C
    (O)C(=CNC3=O)[C]4(O)CC[CH](O)[CH]5O[CH]4
    5    		 3-[[(1~{S},2~{R},4~{a}~{S},8~{a}~{S})-2-methyl-1,2,4~{a},5,6,7,8,8~{a}-octahydronaphthalen-1-yl]carbonyl]-5-[(1~{S},2~{R},5~{S},6~{S})-2,5-bis(oxidanyl)-7-oxabicyclo[4.1.0]heptan-2-yl]-4-oxidanyl-1~{H}-pyridin-2-one
    8842
    76O    		 1 C22 H31 N7 O5 InChI=1S/C22H29N7O5/c23-1
    4(22(32)33)7-6-13(25-9-12
    -4-2-1-3-5-12)8-15-17(30)
    18(31)21(34-15)29-11-28-1
    6-19(24)26-10-27-20(16)29
    /h1-5,10-11,13-15,17-18,2
    1,25,30-31H,6-9,23H2,(H,3
    2,33)(H2,24,26,27)/p+2/t1
    3-,14+,15-,17-,18-,21-/m1
    /s1;
    FIOIMCLLFNYJFV-ZGTZEGHKSA-P    		 c1ccc(cc1)C[NH2+]C(CCC(C(=O)O)[NH3+])CC2
    C(C(C(O2)n3cnc4c3ncnc4N)O)O; c1ccc(cc1)C
    [NH2+][C@H](CC[C@@H](C(=O)O)[NH3+])C[C@@
    H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)
    O)O; Nc1ncnc2n(cnc12)[CH]3O[CH](C[CH](CC
    [CH]([NH3+])C(O)=O)[NH2+]Cc4ccccc4)[CH](
    O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](
    C[C@@H](CC[C@H]([NH3+])C(O)=O)[NH2+]Cc4c
    cccc4)[C@@H](O)[C@H]3O    		 [(2~{R},5~{S})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-(phenylmethyl)azanium
    8843
    76P
    CHEMBL4079234    		 4 C16 H20 N4 O3 InChI=1S/C16H20N4O3/c1-19
    (2)11-3-6-13(7-4-11)23-16
    -14-9-12(20(21)22)5-8-15(
    14)17-10-18-16/h5,8-11,13
    H,3-4,6-7H2,1-2H3/t11-,13
    -;
    UCYLWJABRYZSHN-AULYBMBSSA-N    		 CN(C)C1CCC(CC1)Oc2c3cc(ccc3ncn2)[N+](=O)
    [O-]; CN(C)[CH]1CC[CH](CC1)Oc2ncnc3ccc(c
    c23)[N+]([O-])=O; CN(C)[C@H]1CC[C@@H](CC
    1)Oc2ncnc3ccc(cc23)[N+]([O-])=O    		 ~{N},~{N}-dimethyl-4-(6-nitroquinazolin-4-yl)oxy-cyclohexan-1-amine
    8844
    76Q
    CHEMBL4094657    		 4 C27 H29 N3 O InChI=1S/C27H29N3O/c1-18-
    10-19(2)12-21(11-18)26-17
    -30-27-8-7-20(22-13-23(31
    )16-29-15-22)14-25(27)24(
    26)6-4-5-9-28-3/h7-8,10-1
    7,28,31H,4-6,9H2,1-3H3;
    XXIAQHKXGSSEJL-UHFFFAOYSA-N    		 Cc1cc(cc(c1)c2cnc3ccc(cc3c2CCCCNC)c4cc(c
    nc4)O)C; CNCCCCc1c(cnc2ccc(cc12)c3cncc(O
    )c3)c4cc(C)cc(C)c4    		 5-[3-(3,5-dimethylphenyl)-4-[4-(methylamino)butyl]quinolin-6-yl]pyridin-3-ol
    8845
    76R    		 5 C36 H36 Mn N4 O8 InChI=1S/C36H38N4O8.Mn/c1
    -17-21(5-9-33(41)42)29-14
    -27-19(3)22(6-10-34(43)44
    )30(39-27)15-28-20(4)24(8
    -12-36(47)48)32(40-28)16-
    31-23(7-11-35(45)46)18(2)
    26(38-31)13-25(17)37-29;/
    h13-16H,5-12H2,1-4H3,(H6,
    37,38,39,40,41,42,43,44,4
    5,46,47,48);/q;+2/p-2/b25
    -13-,26-13-,27-14-,28-15-
    ,29-14-,30-15-,31-16-,32-
    16-;;
    OOLOFMBJOQKFOW-RGGAHWMASA-L    		 CC1=C(CCC(O)=O)C2=Cc3n4[Mn][N@@]5C(=CC1=
    N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(CCC(O)=
    O)c3C)C(=C6CCC(O)=O)C)C; Cc1c2n3c(c1CCC(
    =O)O)C=C4C(=C(C5=[N]4[Mn]36[N]7=C(C=C8N6
    C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)CCC(=O)
    O)C)CCC(=O)O)C; CC1=C(CCC(O)=O)C2=Cc3n4[
    Mn][N]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC
    (=Cc4c(CCC(O)=O)c3C)C(=C6CCC(O)=O)C)C; O
    C(=O)CCC1=C(C)C=3N2=C1C=C8N7[Mn]25n4c(C=
    3)c(CCC(O)=O)c(C)c4C=C6N5=C(C(=C6CCC(=O)
    O)C)C=C7C(=C8CCC(O)=O)C    		 [3,3',3'',3'''-(3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~)tetra(propanoato)(2-)]manganese;
    Manganese-Coproporphyrin III
    8846
    76S    		 1 C22 H18 F N5 O3 InChI=1S/C22H18FN5O3/c23-
    16-3-1-13(2-4-16)15-11-17
    (20(30)18(29)12-15)22(31)
    25-10-7-19-26-21(28-27-19
    )14-5-8-24-9-6-14/h1-6,8-
    9,11-12,29-30H,7,10H2,(H,
    25,31)(H,26,27,28);
    OLQVMQHZBKHZRY-UHFFFAOYSA-N    		 c3c(C(NCCc2nc(c1ccncc1)nn2)=O)c(O)c(O)cc
    3c4ccc(cc4)F; c1cc(ccc1c2cc(c(c(c2)O)O)C
    (=O)NCCc3[nH]c(nn3)c4ccncc4)F; Oc1cc(cc(
    c1O)C(=O)NCCc2[nH]c(nn2)c3ccncc3)c4ccc(F
    )cc4    		 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide;
    4'-fluoro-4,5-dihydroxy-N-{2-[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl}[1,1'-biphenyl]-3-carboxamide
    8847
    76T    		 1 C28 H23 F N4 O3 InChI=1S/C28H23FN4O3/c29-
    22-6-4-19(5-7-22)20-12-24
    (27(35)26(34)13-20)28(36)
    31-15-18-3-1-2-17(10-18)1
    4-30-23-8-9-25-21(11-23)1
    6-32-33-25/h1-13,16,30,34
    -35H,14-15H2,(H,31,36)(H,
    32,33);
    XPYHTFSFVXFLFG-UHFFFAOYSA-N    		 C(NCc3cc(CNc2cc1c(nnc1)cc2)ccc3)(c4c(c(O
    )cc(c4)c5ccc(cc5)F)O)=O; Oc1cc(cc(c1O)C(
    =O)NCc2cccc(CNc3ccc4[nH]ncc4c3)c2)c5ccc(
    F)cc5; c1cc(cc(c1)CNC(=O)c2cc(cc(c2O)O)c
    3ccc(cc3)F)CNc4ccc5c(c4)cn[nH]5    		 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[(1H-indazol-5-ylamino)methyl]phenyl]methyl]benzamide;
    4'-fluoro-4,5-dihydroxy-N-[(3-{[(1H-indazol-5-yl)amino]methyl}phenyl)methyl][1,1'-biphenyl]-3-carboxamide
    8848
    76U    		 1 C13 H20 F N2 O7 P InChI=1S/C13H20FN2O7P/c1-
    8-13(19)11(6-16-10(4-14)2
    -3-12(17)18)9(5-15-8)7-23
    -24(20,21)22/h5,10,16,19H
    ,2-4,6-7H2,1H3,(H,17,18)(
    H2,20,21,22)/t10-/m0/s1;
    QWMIOBWBDTXOII-JTQLQIEISA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CF)CCC(O)
    =O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCC
    (=O)O)CF)O; Cc1c(c(c(cn1)COP(=O)(O)O)CN[
    C@@H](CCC(=O)O)CF)O; Cc1ncc(CO[P](O)(O)=
    O)c(CN[CH](CF)CCC(O)=O)c1O; c1(c(c(c(C)n
    c1)O)CNC(CF)CCC(O)=O)COP(O)(O)=O    		 (4S)-5-fluoro-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid
    8849
    76V
    CHEMBL1230547
    DB07225
    ZINC000014961474    		 1 C18 H30 N2 O7 InChI=1S/C18H30N2O7/c1-6-
    9(4)11(15(21)20-12(17(23)
    24)10(5)7-2)19-16(22)13-1
    4(27-13)18(25)26-8-3/h9-1
    4H,6-8H2,1-5H3,(H,19,22)(
    H,20,21)(H,23,24)/t9-,10-
    ,11-,12-,13-,14-/m0/s1;
    CFABOFMUPCWOPC-LHEWDLALSA-N    		 CCOC(=O)[CH]1O[CH]1C(=O)N[CH]([CH](C)CC)
    C(=O)N[CH]([CH](C)CC)C(O)=O; CCOC(=O)[C@
    H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O
    )N[C@@H]([C@@H](C)CC)C(O)=O; CC[C@H](C)[
    C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC
    (=O)[C@@H]1[C@H](O1)C(=O)OCC; O=C(NC(C(=
    O)NC(C(=O)O)C(C)CC)C(C)CC)C1OC1C(=O)OCC;
    CCC(C)C(C(=O)NC(C(C)CC)C(=O)O)NC(=O)C1C
    (O1)C(=O)OCC    		 N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCYL-L-ISOLEUCINE;
    CA076;
    N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-ISOLEUCINE
    8850
    76X
    ZINC000019074690    		 1 C5 H7 N3 InChI=1S/C5H7N3/c6-4-2-1-
    3-8-5(4)7/h1-3H,6H2,(H2,7
    ,8);
    ZZYXNRREDYWPLN-UHFFFAOYSA-N    		 c1cc(c(nc1)N)N; Nc1cccnc1N pyridine-2,3-diamine
    8851
    76Y
    CHEMBL1441956
    ZINC000000259669    		 3 C12 H11 Cl N2 O InChI=1S/C12H11ClN2O/c13-
    10-5-2-1-4-9(10)8-15-7-3-
    6-11(15)12(14)16/h1-7H,8H
    2,(H2,14,16);
    FNWQVYIDFQBAEE-UHFFFAOYSA-N    		 NC(=O)c1cccn1Cc2ccccc2Cl; c1ccc(c(c1)Cn2
    cccc2C(=O)N)Cl    		 1-[(2-chlorophenyl)methyl]pyrrole-2-carboxamide
    8852
    76Z
    CHEMBL3692359
    ZINC000205786858    		 2 C17 H17 N3 O3 InChI=1S/C17H17N3O3/c1-17
    (2,22)6-5-11-3-4-14-12(9-
    11)16-19-13(15(18)21)10-2
    0(16)7-8-23-14/h3-4,9-10,
    22H,7-8H2,1-2H3,(H2,18,21
    );
    CMHKURIYUXPNNR-UHFFFAOYSA-N    		 CC(C)(C#Cc1ccc2c(c1)-c3nc(cn3CCO2)C(=O)N
    )O; CC(C)(O)C#Cc1ccc2OCCn3cc(nc3c2c1)C(N
    )=O    		 10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
    8853
    770
    DB07226
    ZINC000016052724    		 1 C21 H12 Cl N3 O3 InChI=1S/C21H12ClN3O3/c22
    -14-4-2-1-3-11(14)12-8-16
    -17(19-18(12)20(27)25-21(
    19)28)13-7-10(23-9-26)5-6
    -15(13)24-16/h1-9,24H,(H,
    23,26)(H,25,27,28);
    JWZVNUNTFNELHL-UHFFFAOYSA-N    		 c1ccc(c(c1)c2cc3c(c4cc(ccc4[nH]3)NC=O)c5
    c2C(=O)NC5=O)Cl; Clc1ccccc1c4c5c(c3c2cc(
    ccc2nc3c4)NC=O)C(=O)NC5=O; Clc1ccccc1c2c
    c3[nH]c4ccc(NC=O)cc4c3c5C(=O)NC(=O)c25    		 N-[4-(2-CHLOROPHENYL)-1,3-DIOXO-1,2,3,6-TETRAHYDROPYRROLO[3,4-C]CARBAZOL-9-YL]FORMAMIDE
    8854
    771
    CHEMBL180105
    ZINC000014953411    		 1 C23 H26 N4 O4 S InChI=1S/C23H26N4O4S/c1-3
    0-21-12-18(14-26-19-10-8-
    17(9-11-19)23(24)25)20(27
    -32(2,28)29)13-22(21)31-1
    5-16-6-4-3-5-7-16/h3-13,2
    6-27H,14-15H2,1-2H3,(H3,2
    4,25);
    CRFICMUDNBIMKL-UHFFFAOYSA-N    		 O=S(=O)(Nc2cc(OCc1ccccc1)c(OC)cc2CNc3ccc
    (C(=[N@H])N)cc3)C; COc1cc(CNc2ccc(cc2)C(
    N)=N)c(N[S](C)(=O)=O)cc1OCc3ccccc3; COc1
    cc(c(cc1OCc2ccccc2)NS(=O)(=O)C)CNc3ccc(c
    c3)C(=N)N    		 4-(4-BENZYLOXY-2-METHANESULFONYLAMINO-5-METHOXY-BENZYLAMINO)-BENZAMIDINE
    8855
    772
    CHEMBL149603
    DB02762
    ZINC000002047565    		 1 C10 H7 N2 O4 P InChI=1S/C10H7N2O4P/c11-6
    -8-5-4-7-2-1-3-9(10(7)12-
    8)16-17(13,14)15/h1-5H,(H
    2,13,14,15);
    NQLPTOOPFMPCHQ-UHFFFAOYSA-N    		 O=P(O)(O)Oc1cccc2ccc(C#N)nc12; O[P](O)(=
    O)Oc1cccc2ccc(nc12)C#N; c1cc2ccc(nc2c(c1
    )OP(=O)(O)O)C#N    		 2-CYANOQUINOLIN-8-YL DIHYDROGEN PHOSPHATE;
    RU79072
    8856
    773
    CHEMBL133924
    ZINC000009574816    		 0 C42 H59 N3 O10 InChI=1S/C42H59N3O10/c1-1
    1-32-42(8)36(44-40(50)55-
    42)25(4)33(46)23(2)21-41(
    7,51-18-14-15-28-20-29-16
    -12-13-17-30(29)43-22-28)
    37(26(5)34(47)27(6)38(49)
    53-32)54-39-35(48)31(45(9
    )10)19-24(3)52-39/h12-17,
    20,22-27,31-32,35-37,39,4
    8H,11,18-19,21H2,1-10H3,(
    H,44,50)/b15-14+/t23-,24-
    ,25+,26+,27-,31+,32-,35-,
    36-,37-,39+,41-,42-/m1/s1;
    PENDGIOBPJLVBT-ONLVEXIXSA-N    		 CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H]
    (C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)
    C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)
    C)O)(C)OC\C=C\c4cc5ccccc5nc4)C)C)NC(=O)O
    2)C; CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=
    O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OCC=C
    c4cc5ccccc5nc4)C)C)NC(=O)O2)C; CC[C@H]1O
    C(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]
    2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)
    (C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@
    ]13C)OC\C=C\c4cnc5ccccc5c4; O=C4C(C(OC1O
    C(CC(N(C)C)C1O)C)C(OC\C=C\c2cc3ccccc3nc2
    )(C)CC(C(=O)C(C)C5NC(=O)OC5(C)C(OC(=O)C4
    C)CC)C)C; CC[CH]1OC(=O)[CH](C)C(=O)[CH](
    C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)
    [C](C)(C[CH](C)C(=O)[CH](C)[CH]3NC(=O)O[
    C]13C)OCC=Cc4cnc5ccccc5c4    		 CETHROMYCIN;
    ABT-773
    8857
    774
    CHEMBL4086137
    ZINC000584905075    		 2 C12 H10 N2 O2 S InChI=1S/C12H10N2O2S/c13-
    12(15)8-1-2-9-10(14-8)11-
    7(3-5-16-9)4-6-17-11/h1-2
    ,4,6H,3,5H2,(H2,13,15);
    JQCNDFJWLIDNDO-UHFFFAOYSA-N    		 c1cc(nc-2c1OCCc3c2scc3)C(=O)N; NC(=O)c1c
    cc2OCCc3ccsc3c2n1    		 6,7-dihydrothieno[4,5]oxepino[1,2-~{c}]pyridine-2-carboxamide
    8858
    775
    CHEMBL3617094
    ZINC000473249395    		 2 C17 H16 Cl N5 O InChI=1S/C17H16ClN5O/c1-2
    -3-13-8-15(24)23-17(21-13
    )14(9-19)16(22-23)20-10-1
    1-4-6-12(18)7-5-11/h4-8,2
    1H,2-3,10H2,1H3,(H,20,22);
    WMUCQGGTSRVMIG-UHFFFAOYSA-N    		 CCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2
    N1; CCCC1=CC(=O)n2c(c(c(n2)NCc3ccc(cc3)C
    l)C#N)N1; CCCC=1Nc2n(C(C=1)=O)nc(c2C#N)N
    Cc3ccc(Cl)cc3    		 2-[(4-chlorobenzyl)amino]-7-oxo-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
    8859
    777    		 1 C12 H19 N6 O7 P InChI=1S/C12H19N6O7P/c1-2
    -15-26(22,23)24-3-5-7(19)
    8(20)11(25-5)18-4-14-6-9(
    18)16-12(13)17-10(6)21/h4
    -5,7-8,11,19-20H,2-3H2,1H
    3,(H2,15,22,23)(H3,13,16,
    17,21)/t5-,7-,8-,11-/m1/s
    1;
    BTIPXEHUJHIGFX-IOSLPCCCSA-N    		 CCNP(=O)(O)OCC1C(C(C(O1)n2cnc3c2NC(=NC3=
    O)N)O)O; CCNP(=O)(O)OC[C@@H]1[C@H]([C@H]
    ([C@@H](O1)n2cnc3c2NC(=NC3=O)N)O)O; CCN[
    P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cn
    c3C(=O)N=C(N)Nc23; CCN[P](O)(=O)OC[C@H]1
    O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)N=C(N
    )Nc23    		 [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-ethyl-phosphonamidic acid;
    D-Trp-G
    8860
    778
    CHEMBL279433
    DB07227
    ZINC000053070632    		 8 C22 H20 Cl N5 O InChI=1S/C22H20ClN5O/c23-
    19-2-1-3-20(10-19)28-9-8-
    26(15-22(28)29)14-21-12-2
    5-16-27(21)13-18-6-4-17(1
    1-24)5-7-18/h1-7,10,12,16
    H,8-9,13-15H2;
    JNUGFGAVPBYSHF-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)N2CCN(CC2=O)Cc3cncn3Cc4ccc
    (cc4)C#N; c1cc(cc(c1)Cl)N2CC[N@@](CC2=O)
    Cc3cncn3Cc4ccc(cc4)C#N; Clc1cccc(c1)N2CC
    N(CC2=O)Cc3cncn3Cc4ccc(cc4)C#N; N#Cc1ccc
    (cc1)Cn2c(cnc2)CN4CC(=O)N(c3cccc(Cl)c3)C
    C4    		 4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}-1H-IMIDAZOL-1-YL)METHYL]BENZONITRILE;
    L-778,123
    8861
    779
    CHEMBL3354255
    ZINC000140718929    		 2 C26 H39 N5 O2 InChI=1S/C26H39N5O2/c1-31
    -23(32)26(30-24(31)27,16-
    15-19-9-4-2-5-10-19)18-20
    -11-8-14-22(17-20)29-25(3
    3)28-21-12-6-3-7-13-21/h3
    ,6-7,12-13,19-20,22H,2,4-
    5,8-11,14-18H2,1H3,(H2,27
    ,30)(H2,28,29,33)/t20-,22
    +,26+/m0/s1;
    CVMRAJSOLFSMNH-UNIVCBNLSA-N    		 CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCCC(C3)N
    C(=O)Nc4ccccc4; CN1C(=N)N[C@](CCC2CCCCC2
    )(C[C@H]3CCC[C@H](C3)NC(=O)Nc4ccccc4)C1=
    O; O=C1N(C(=[N@H])NC1(CC3CCCC(NC(=O)Nc2c
    cccc2)C3)CCC4CCCCC4)C; [H]/N=C/1\N[C@](C
    (=O)N1C)(CCC2CCCCC2)C[C@H]3CCC[C@H](C3)N
    C(=O)Nc4ccccc4; CN1C(=N)N[C](CCC2CCCCC2)
    (C[CH]3CCC[CH](C3)NC(=O)Nc4ccccc4)C1=O    		 1-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]-3-phenylurea
    8862
    77A
    DB07228
    ZINC000014958152    		 1 C17 H22 Cl N5 O3 InChI=1S/C17H22ClN5O3/c1-
    11(10-23(2)3)26-16-9-19-8
    -15(21-16)22-17(24)20-13-
    7-12(18)5-6-14(13)25-4/h5
    -9,11H,10H2,1-4H3,(H2,20,
    21,22,24)/t11-/m0/s1;
    GIAYFZLMPSVQDV-NSHDSACASA-N    		 COc1ccc(Cl)cc1NC(=O)Nc2cncc(O[C@@H](C)CN
    (C)C)n2; CC(CN(C)C)Oc1cncc(n1)NC(=O)Nc2c
    c(ccc2OC)Cl; Clc1cc(c(OC)cc1)NC(=O)Nc2nc
    (OC(CN(C)C)C)cnc2; C[C@@H](CN(C)C)Oc1cnc
    c(n1)NC(=O)Nc2cc(ccc2OC)Cl; COc1ccc(Cl)c
    c1NC(=O)Nc2cncc(O[CH](C)CN(C)C)n2    		 1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1-METHYLETHOXY]PYRAZIN-2-YL}UREA
    8863
    77B
    ZINC000014961499    		 1 C29 H35 N3 O6 InChI=1S/C29H35N3O6/c1-3-
    19(2)23(31-27(34)25-24(38
    -25)26(33)30-17-20-11-6-4
    -7-12-20)28(35)32-16-10-1
    5-22(32)29(36)37-18-21-13
    -8-5-9-14-21/h4-9,11-14,1
    9,22-25H,3,10,15-18H2,1-2
    H3,(H,30,33)(H,31,34)/t19
    -,22-,23-,24-,25-/m0/s1;
    NFVQITLYIOBLMG-WIGBTLJFSA-N    		 O=C(NC(C(=O)N2C(C(=O)OCc1ccccc1)CCC2)C(C
    )CC)C4OC4C(=O)NCc3ccccc3; CCC(C)C(C(=O)N
    1CCCC1C(=O)OCc2ccccc2)NC(=O)C3C(O3)C(=O)
    NCc4ccccc4; CC[C@H](C)[C@@H](C(=O)N1CCC[
    C@H]1C(=O)OCc2ccccc2)NC(=O)[C@@H]3[C@H](
    O3)C(=O)NCc4ccccc4; CC[C@H](C)[C@H](NC(=
    O)[C@H]1O[C@@H]1C(=O)NCc2ccccc2)C(=O)N3C
    CC[C@H]3C(=O)OCc4ccccc4; CC[CH](C)[CH](N
    C(=O)[CH]1O[CH]1C(=O)NCc2ccccc2)C(=O)N3C
    CC[CH]3C(=O)OCc4ccccc4    		 BENZYL N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE;
    CA077;
    N-(L-3-TRANS-BENZYLCARBAMOYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE BENZYL ESTER
    8864
    77C
    CHEMBL3928407
    ZINC000220883766    		 1 C22 H17 Cl F N9 O InChI=1S/C22H17ClFN9O/c23
    -13-5-6-14(24)17-15(13)21
    (34)33(11-2-1-7-28-9-11)2
    0(30-17)16(10-3-4-10)29-1
    9-12(8-25)18(26)31-22(27)
    32-19/h1-2,5-7,9-10,16H,3
    -4H2,(H5,26,27,29,31,32)/
    t16-/m0/s1;
    XDSXYMOZKDUASY-INIZCTEOSA-N    		 Nc1nc(N)c(C#N)c(N[C@@H](C2CC2)C3=Nc4c(F)
    ccc(Cl)c4C(=O)N3c5cccnc5)n1; C4(=O)c1c(c
    (ccc1Cl)F)N=C(C(C2CC2)Nc3c(C#N)c(nc(n3)N
    )N)N4c5cccnc5; c1cc(cnc1)N2C(=O)c3c(ccc(
    c3N=C2[C@H](C4CC4)Nc5c(c(nc(n5)N)N)C#N)F
    )Cl; Nc1nc(N)c(C#N)c(N[CH](C2CC2)C3=Nc4c
    (F)ccc(Cl)c4C(=O)N3c5cccnc5)n1; c1cc(cnc
    1)N2C(=O)c3c(ccc(c3N=C2C(C4CC4)Nc5c(c(nc
    (n5)N)N)C#N)F)Cl    		 2,4-diamino-6-{[(S)-[5-chloro-8-fluoro-4-oxo-3-(pyridin-3-yl)-3,4-dihydroquinazolin-2-yl](cyclopropyl)methyl]amino}pyrimidine-5-carbonitrile
    8865
    77D
    CHEMBL1933936
    ZINC000073224455    		 2 C22 H26 F I N4 O2 S InChI=1S/C22H26FIN4O2S/c1
    -22(2)9-14-17(19(29)27-13
    -4-3-7-25-10-13)21(31-18(
    14)20(30)26-11-22)28-16-6
    -5-12(24)8-15(16)23/h5-6,
    8,13,25,28H,3-4,7,9-11H2,
    1-2H3,(H,26,30)(H,27,29)/
    t13-/m1/s1;
    YSSBOOQPHTZACI-CYBMUJFWSA-N    		 CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N
    [CH]4CCCNC4)c2C1; Ic1ccc(c(F)c1)Nc2sc4C(
    =O)NCC(Cc4c2C(=O)NC3CCCNC3)(C)C; CC1(Cc2
    c(c(sc2C(=O)NC1)Nc3ccc(cc3F)I)C(=O)NC4CC
    CNC4)C; CC1(Cc2c(c(sc2C(=O)NC1)Nc3ccc(cc
    3F)I)C(=O)N[C@@H]4CCCNC4)C; CC1(C)CNC(=O
    )c2sc(Nc3ccc(I)cc3F)c(C(=O)N[C@@H]4CCCNC
    4)c2C1    		 2-[(2-fluoro-4-iodophenyl)amino]-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepine-3-carboxamide
    8866
    77E    		 1 C13 H21 N2 O7 P InChI=1S/C13H21N2O7P/c1-8
    -13(18)11(4-2-10(14)3-5-1
    2(16)17)9(6-15-8)7-22-23(
    19,20)21/h6,10,18H,2-5,7,
    14H2,1H3,(H,16,17)(H2,19,
    20,21)/t10-/m1/s1;
    CFDRNBOOPNTUHH-SNVBAGLBSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CC[C@H](CCC(=O)
    O)N)O; Cc1ncc(CO[P](O)(O)=O)c(CC[CH](N)C
    CC(O)=O)c1O; Cc1ncc(CO[P](O)(O)=O)c(CC[C
    @@H](N)CCC(O)=O)c1O; Cc1c(c(c(cn1)COP(=O
    )(O)O)CCC(CCC(=O)O)N)O; OP(O)(=O)OCc1cnc
    (c(c1CCC(N)CCC(O)=O)O)C    		 (4R)-4-amino-6-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}hexanoic acid
    8867
    77F
    ZINC000096174942    		 2 C31 H38 N2 O6 S InChI=1S/C31H38N2O6S/c1-3
    9-27-15-17-28(18-16-27)40
    (37,38)33(21-24-11-6-3-7-
    12-24)22-30(35)29(19-23-9
    -4-2-5-10-23)32-31(36)25-
    13-8-14-26(34)20-25/h2,4-
    5,8-10,13-18,20,24,29-30,
    34-35H,3,6-7,11-12,19,21-
    22H2,1H3,(H,32,36)/t29-,3
    0+/m0/s1;
    SYWUYTFGNQDWGW-XZWHSSHBSA-N    		 COc1ccc(cc1)[S](=O)(=O)N(CC2CCCCC2)C[C@@
    H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4;
    COc1ccc(cc1)S(=O)(=O)[N@@](CC2CCCCC2)C[C
    @H]([C@H](Cc3ccccc3)NC(=O)c4cccc(c4)O)O;
    COc1ccc(cc1)[S](=O)(=O)N(CC2CCCCC2)C[CH
    ](O)[CH](Cc3ccccc3)NC(=O)c4cccc(O)c4; CO
    c1ccc(cc1)S(=O)(=O)N(CC2CCCCC2)CC(C(Cc3c
    cccc3)NC(=O)c4cccc(c4)O)O; O=C(c1cccc(O)
    c1)NC(Cc2ccccc2)C(O)CN(S(=O)(=O)c3ccc(OC
    )cc3)CC4CCCCC4    		 N-[(2S,3R)-4-{(cyclohexylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide
    8868
    77G    		 1 C23 H23 F N6 O3 InChI=1S/C23H23FN6O3/c24-
    16-6-4-14(5-7-16)15-10-17
    (20(32)18(31)11-15)23(33)
    26-8-2-1-3-9-30-13-29-19-
    21(25)27-12-28-22(19)30/h
    4-7,10-13,31-32H,1-3,8-9H
    2,(H,26,33)(H2,25,27,28);
    CEYCKYPNLWYIGO-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3cn
    c4c3ncnc4N)F; Nc1ncnc2n(CCCCCNC(=O)c3cc(
    cc(O)c3O)c4ccc(F)cc4)cnc12; n1cn(c2c1c(N
    )ncn2)CCCCCNC(=O)c3c(c(cc(c3)c4ccc(cc4)F
    )O)O    		 N-[5-(6-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
    8869
    77H    		 1 C23 H23 F N6 O3 InChI=1S/C23H23FN6O3/c24-
    16-6-4-14(5-7-16)15-10-17
    (20(32)19(31)11-15)22(33)
    26-8-2-1-3-9-30-13-28-18-
    12-27-23(25)29-21(18)30/h
    4-7,10-13,31-32H,1-3,8-9H
    2,(H,26,33)(H2,25,27,29);
    KUZQYEZWVYHXLQ-UHFFFAOYSA-N    		 Nc1ncc2ncn(CCCCCNC(=O)c3cc(cc(O)c3O)c4cc
    c(F)cc4)c2n1; n1cn(c2c1cnc(n2)N)CCCCCNC(
    c4c(c(cc(c3ccc(F)cc3)c4)O)O)=O; c1cc(ccc
    1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3cnc4c3nc(n
    c4)N)F    		 N-[5-(2-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
    8870
    77I    		 4 C35 H39 F3 N2 O6 S InChI=1S/C35H39F3N2O6S/c1
    -44-28-16-10-26(11-17-28)
    40(23-35(36,37)38)47(42,4
    3)31-22-30-32(24-6-12-27(
    41)13-7-24)33(34(31)46-30
    )25-8-14-29(15-9-25)45-21
    -5-20-39-18-3-2-4-19-39/h
    6-17,30-31,34,41H,2-5,18-
    23H2,1H3/t30-,31+,34+/m0/
    s1;
    XSGCNDCZUDNZNQ-BEJSXWRTSA-N    		 COc1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)[C@@H]2
    C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)OCCCN5CC
    CCC5)c6ccc(cc6)O; COc1ccc(cc1)N(CC(F)(F)
    F)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc
    (O)cc4)c5ccc(OCCCN6CCCCC6)cc5; O=S(=O)(C
    1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(OCCCN2CCCC
    C2)cc1)N(CC(F)(F)F)c1ccc(OC)cc1; COc1ccc
    (cc1)N(CC(F)(F)F)[S](=O)(=O)[C@@H]2C[C@@
    H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(OCCCN6C
    CCCC6)cc5; COc1ccc(cc1)N(CC(F)(F)F)S(=O)
    (=O)C2CC3C(=C(C2O3)c4ccc(cc4)OCCCN5CCCCC
    5)c6ccc(cc6)O    		 (1S,2R,4S,5R,6S)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[3-(piperidin-1-yl)propoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide
    8871
    77J
    CHEMBL413733
    ZINC000035050427    		 2 C13 H13 N3 O3 S InChI=1S/C13H13N3O3S/c17-
    11(16-19)6-7-20-13-14-10(
    8-12(18)15-13)9-4-2-1-3-5
    -9/h1-5,8,19H,6-7H2,(H,16
    ,17)(H,14,15,18);
    WNPFBIDOQFZHQF-UHFFFAOYSA-N    		 c1ccc(cc1)C2=CC(=O)NC(=N2)SCCC(=O)NO; C=
    1(NC(=O)C=C(N=1)c2ccccc2)SCCC(NO)=O; ONC
    (=O)CCSC1=NC(=CC(=O)N1)c2ccccc2    		 N-hydroxy-3-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
    8872
    77K    		 1 C18 H16 F N3 O3 InChI=1S/C18H16FN3O3/c1-2
    2-9-14(21-10-22)8-20-18(2
    5)15-6-12(7-16(23)17(15)2
    4)11-2-4-13(19)5-3-11/h2-
    7,9-10,23-24H,8H2,1H3,(H,
    20,25);
    ICFMTNZFOIXRGG-UHFFFAOYSA-N    		 c2c(c1ccc(F)cc1)cc(c(c2C(=O)NCc3ncn(C)c3
    )O)O; Cn1cc(nc1)CNC(=O)c2cc(cc(c2O)O)c3c
    cc(cc3)F; Cn1cnc(CNC(=O)c2cc(cc(O)c2O)c3
    ccc(F)cc3)c1    		 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(1-methylimidazol-4-yl)methyl]benzamide
    8873
    77L    		 1 C15 H14 F N O4 InChI=1S/C15H14FNO4/c16-1
    1-3-1-9(2-4-11)10-7-12(14
    (20)13(19)8-10)15(21)17-5
    -6-18/h1-4,7-8,18-20H,5-6
    H2,(H,17,21);
    ASGZSLFHJDBZNV-UHFFFAOYSA-N    		 OCCNC(=O)c1cc(cc(O)c1O)c2ccc(F)cc2; c1cc
    (ccc1c2cc(c(c(c2)O)O)C(=O)NCCO)F; c2c(c1
    ccc(F)cc1)cc(c(c2C(=O)NCCO)O)O    		 5-(4-fluorophenyl)-2,3-dihydroxy-N-(2-hydroxyethyl)benzamide
    8874
    77M    		 1 C23 H20 F N O6 S InChI=1S/C23H20FNO6S/c24-
    16-4-1-13(2-5-16)15-9-17(
    22(30)20(28)11-15)23(31)2
    5-7-8-32-12-21(29)14-3-6-
    18(26)19(27)10-14/h1-6,9-
    11,26-28,30H,7-8,12H2,(H,
    25,31);
    HAURVZGCSFOKBL-UHFFFAOYSA-N    		 Oc1ccc(cc1O)C(=O)CSCCNC(=O)c2cc(cc(O)c2O
    )c3ccc(F)cc3; c2c(c1ccc(F)cc1)cc(c(c2C(=
    O)NCCSCC(c3cc(c(cc3)O)O)=O)O)O; c1cc(ccc
    1c2cc(c(c(c2)O)O)C(=O)NCCSCC(=O)c3ccc(c(
    c3)O)O)F    		 N-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
    8875
    77N    		 1 C22 H21 F N6 O4 InChI=1S/C22H21FN6O4/c23-
    15-3-1-13(2-4-15)14-9-16(
    19(31)17(30)10-14)22(32)2
    5-5-7-33-8-6-29-12-28-18-
    20(24)26-11-27-21(18)29/h
    1-4,9-12,30-31H,5-8H2,(H,
    25,32)(H2,24,26,27);
    MBDKBZKJWMEJRT-UHFFFAOYSA-N    		 Nc1ncnc2n(CCOCCNC(=O)c3cc(cc(O)c3O)c4ccc
    (F)cc4)cnc12; n1cn(c2c1c(ncn2)N)CCOCCNC(
    c3c(c(cc(c3)c4ccc(F)cc4)O)O)=O; c1cc(ccc
    1c2cc(c(c(c2)O)O)C(=O)NCCOCCn3cnc4c3ncnc
    4N)F    		 N-[2-[2-(6-aminopurin-9-yl)ethoxy]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
    8876
    77O
    CHEMBL3954262
    ZINC000042783988    		 1 C9 H8 Cl N3 O InChI=1S/C9H8ClN3O/c10-8-
    5-11-6-9(13-8)12-4-7-2-1-
    3-14-7/h1-3,5-6H,4H2,(H,1
    2,13);
    PEEZSSNXCUTRPK-UHFFFAOYSA-N    		 c1cc(oc1)CNc2cncc(n2)Cl; Clc1cncc(NCc2oc
    cc2)n1; c1ncc(Cl)nc1NCc2ccco2    		 6-chloro-N-[(furan-2-yl)methyl]pyrazin-2-amine
    8877
    77P    		 1 C20 H17 F N4 O5 InChI=1S/C20H17FN4O5/c21-
    13-3-1-11(2-4-13)12-7-14(
    18(28)16(26)8-12)19(29)22
    -5-6-23-20(30)15-9-17(27)
    25-10-24-15/h1-4,7-10,26,
    28H,5-6H2,(H,22,29)(H,23,
    30)(H,24,25,27);
    OVOPZHOSJPXQEE-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCNC(=O)c
    3cc(ncn3)O)F; Oc1cc(ncn1)C(=O)NCCNC(=O)c
    2cc(cc(O)c2O)c3ccc(F)cc3; c1c(ccc(F)c1)c
    2cc(c(c(c2)C(=O)NCCNC(c3cc(O)ncn3)=O)O)O    		 N-[2-[[5-(4-fluorophenyl)-2,3-dihydroxybenzoyl]amino]ethyl]-6-hydroxypyrimidine-4-carboxamide
    8878
    77Q    		 1 C25 H24 F N3 O3 InChI=1S/C25H24FN3O3/c26-
    20-6-4-17(5-7-20)19-14-21
    (24(31)23(30)15-19)25(32)
    28-10-2-1-3-12-29-13-9-18
    -16-27-11-8-22(18)29/h4-9
    ,11,13-16,30-31H,1-3,10,1
    2H2,(H,28,32);
    IPHKDWUCDYFNGH-UHFFFAOYSA-N    		 C(c2cc(c1ccc(F)cc1)cc(c2O)O)(=O)NCCCCCn4
    ccc3c4ccnc3; Oc1cc(cc(c1O)C(=O)NCCCCCn2c
    cc3cnccc23)c4ccc(F)cc4; c1cc(ccc1c2cc(c(
    c(c2)O)O)C(=O)NCCCCCn3ccc4c3ccnc4)F    		 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)benzamide
    8879
    77R    		 1 C21 H22 F N3 O3 InChI=1S/C21H22FN3O3/c22-
    17-6-4-15(5-7-17)16-12-18
    (20(27)19(26)13-16)21(28)
    24-8-2-1-3-10-25-11-9-23-
    14-25/h4-7,9,11-14,26-27H
    ,1-3,8,10H2,(H,24,28);
    WQIGOCFLNCQOJK-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3cc
    nc3)F; Oc1cc(cc(c1O)C(=O)NCCCCCn2ccnc2)c
    3ccc(F)cc3; C(c2cc(c1ccc(F)cc1)cc(c2O)O)
    (=O)NCCCCCn3cncc3    		 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-imidazol-1-ylpentyl)benzamide
    8880
    77S    		 1 C24 H21 F N4 O3 InChI=1S/C24H21FN4O3/c25-
    18-8-6-16(7-9-18)17-13-19
    (23(31)20(30)14-17)24(32)
    26-11-10-21-27-22(29-28-2
    1)12-15-4-2-1-3-5-15/h1-9
    ,13-14,30-31H,10-12H2,(H,
    26,32)(H,27,28,29);
    XLPJSCUSQUKSJT-UHFFFAOYSA-N    		 c2c(c1ccc(F)cc1)cc(c(c2C(=O)NCCc3nnc(n3)
    Cc4ccccc4)O)O; Oc1cc(cc(c1O)C(=O)NCCc2[n
    H]nc(Cc3ccccc3)n2)c4ccc(F)cc4; c1ccc(cc1
    )Cc2nc([nH]n2)CCNC(=O)c3cc(cc(c3O)O)c4cc
    c(cc4)F    		 N-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
    8881
    77T
    CHEMBL4092535    		 1 C14 H17 F N2 O InChI=1S/C14H17FN2O/c1-9-
    12(5-4-11(8-16)13(9)15)17
    -7-6-14(3,18)10(17)2/h4-5
    ,10,18H,6-7H2,1-3H3/t10-,
    14-/m0/s1;
    OAXYYUPBCKQHBM-HZMBPMFUSA-N    		 Cc1c(ccc(c1F)C#N)N2CC[C@]([C@@H]2C)(C)O;
    C[CH]1N(CC[C]1(C)O)c2ccc(C#N)c(F)c2C; C
    1CC(C)(C(C)N1c2c(c(c(cc2)C#N)F)C)O; C[C@
    @H]1N(CC[C@]1(C)O)c2ccc(C#N)c(F)c2C; Cc1
    c(ccc(c1F)C#N)N2CCC(C2C)(C)O    		 2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]-3-methylbenzonitrile
    8882
    77U
    CHEMBL4090028    		 1 C13 H15 Cl N2 O InChI=1S/C13H15ClN2O/c1-8
    -11(4-3-10(7-15)13(8)14)1
    6-6-5-12(17)9(16)2/h3-4,9
    ,12,17H,5-6H2,1-2H3/t9-,1
    2-/m0/s1;
    SSTNLJGXVPIZND-CABZTGNLSA-N    		 C[C@H]1[C@@H](O)CCN1c2ccc(C#N)c(Cl)c2C;
    Cc1c(ccc(c1Cl)C#N)N2CCC(C2C)O; Cc1c(ccc(
    c1Cl)C#N)N2CC[C@@H]([C@@H]2C)O; C[CH]1[C
    H](O)CCN1c2ccc(C#N)c(Cl)c2C; C1(O)C(C)N(
    CC1)c2c(c(c(cc2)C#N)Cl)C    		 2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
    8883
    77V
    CHEMBL4062803
    ZINC000116903664    		 2 C17 H16 N6 O InChI=1S/C17H16N6O/c1-9-1
    2-5-4-11(8-14(12)23-22-9)
    19-17-20-13-6-7-24-15(13)
    16(21-17)18-10-2-3-10/h4-
    8,10H,2-3H2,1H3,(H,22,23)
    (H2,18,19,20,21);
    MDWXVGCLSBQVMP-UHFFFAOYSA-N    		 Cc1c2ccc(cc2[nH]n1)Nc3nc4ccoc4c(n3)NC5CC
    5; Cc1n[nH]c2cc(Nc3nc(NC4CC4)c5occc5n3)c
    cc12; c1cc(cc2c1c(C)nn2)Nc4nc3ccoc3c(n4)
    NC5CC5    		 N~4~-cyclopropyl-N~2~-(3-methyl-1H-indazol-6-yl)furo[3,2-d]pyrimidine-2,4-diamine
    8884
    77W    		 2 C25 H22 F N O3 InChI=1S/C25H22FNO3/c1-25
    (19-5-2-17(3-6-19)4-13-24
    (29)30)23-12-11-22(28)16-
    18(23)14-15-27(25)21-9-7-
    20(26)8-10-21/h2-13,16,28
    H,14-15H2,1H3,(H,29,30)/b
    13-4+/t25-/m1/s1;
    NZVCGXAIFBXHCL-UITUQSNXSA-N    		 C[C@]1(c2ccc(cc2CCN1c3ccc(cc3)F)O)c4ccc(
    cc4)/C=C/C(=O)O; C[C@@]1(N(CCc2cc(O)ccc1
    2)c3ccc(F)cc3)c4ccc(/C=C/C(O)=O)cc4; c4c
    (cc3CCN(c1ccc(cc1)F)C(C)(c2ccc(cc2)[C@H]
    =[C@H]C(O)=O)c3c4)O; CC1(c2ccc(cc2CCN1c3
    ccc(cc3)F)O)c4ccc(cc4)C=CC(=O)O; C[C]1(N
    (CCc2cc(O)ccc12)c3ccc(F)cc3)c4ccc(C=CC(O
    )=O)cc4    		 (2E)-3-{4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl}prop-2-enoic acid
    8885
    77X
    CHEMBL3959972
    ZINC000008743818    		 2 C15 H17 N3 O InChI=1S/C15H17N3O/c1-2-1
    4(19)18-9-8-13-12(10-18)1
    5(17-16-13)11-6-4-3-5-7-1
    1/h3-7H,2,8-10H2,1H3,(H,1
    6,17);
    DVIQMCGALYMKFG-UHFFFAOYSA-N    		 CCC(=O)N1CCc2c(c(n[nH]2)c3ccccc3)C1; CCC
    (=O)N1CCc2[nH]nc(c2C1)c3ccccc3    		 1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
    8886
    77Y
    ZINC000584904943    		 0 C22 H25 N4 O9 P InChI=1S/C22H25N4O9P/c27-
    17-9-20(35-18(17)12-34-36
    (31,32)33)26-11-13(21(29)
    25-22(26)30)4-3-7-23-19(2
    8)8-14-10-24-16-6-2-1-5-1
    5(14)16/h1-6,10-11,17-18,
    20,24,27H,7-9,12H2,(H,23,
    28)(H,25,29,30)(H2,31,32,
    33)/b4-3+/t17-,18+,20+/m0
    /s1;
    DJBPRNKHEIKONB-VGEFNSAVSA-N    		 c1ccc2c(c1)c(c[nH]2)CC(=O)NCC=CC3=CN(C(=
    O)NC3=O)C4CC(C(O4)COP(=O)(O)O)O; O[CH]1C
    [CH](O[CH]1CO[P](O)(O)=O)N2C=C(C=CCNC(=O
    )Cc3c[nH]c4ccccc34)C(=O)NC2=O; O[C@H]1C[
    C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(/C=C/C
    NC(=O)Cc3c[nH]c4ccccc34)C(=O)NC2=O; c1cc
    c2c(c1)c(c[nH]2)CC(=O)NC/C=C/C3=CN(C(=O)
    NC3=O)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O
    )O    		 5-(3-(2-(1H-indol-3-yl)acetamide-N-yl)-1-propen-1-yl)-2'-deoxyuridine
    8887
    77Z
    ZINC000058660753    		 2 C23 H26 N4 O6 S InChI=1S/C23H26N4O6S/c1-1
    3(2)9-10-27-17-6-4-3-5-15
    (17)21(29)20(23(27)30)22-
    25-16-8-7-14(33-12-19(24)
    28)11-18(16)34(31,32)26-2
    2/h3-8,11,13,20,22,25-26H
    ,9-10,12H2,1-2H3,(H2,24,2
    8)/t20-,22-/m1/s1;
    BIRTVLIYTDXUDJ-IFMALSPDSA-N    		 CC(C)CCN1c2ccccc2C(=O)C(C1=O)[C@@H]3Nc4c
    cc(cc4S(=O)(=O)N3)OCC(=O)N; CC(C)CCN1C(=
    O)[CH]([CH]2Nc3ccc(OCC(N)=O)cc3[S](=O)(=
    O)N2)C(=O)c4ccccc14; CC(C)CCN1c2ccccc2C(
    =O)C(C1=O)C3Nc4ccc(cc4S(=O)(=O)N3)OCC(=O
    )N; CC(C)CCN1C(=O)[C@@H]([C@@H]2Nc3ccc(O
    CC(N)=O)cc3[S](=O)(=O)N2)C(=O)c4ccccc14;
    O=C2c1ccccc1N(C(=O)C2C4Nc3c(cc(OCC(=O)N
    )cc3)S(=O)(=O)N4)CCC(C)C    		 2-({(3R)-3-[(3S)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-tetrahydroquinolin-3-yl]-1,1-dioxido-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide
    8888
    780
    CHEMBL327715
    DB01725
    ZINC000002047577    		 5 C20 H16 N4 O InChI=1S/C20H16N4O/c21-19
    (22)13-9-10-16-17(11-13)2
    4-20(23-16)15-8-4-7-14(18
    (15)25)12-5-2-1-3-6-12/h1
    -11,25H,(H3,21,22)(H,23,2
    4);
    LMGQGPVCSYOMNS-UHFFFAOYSA-N    		 NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cccc(c3[O
    -])c4ccccc4; c1ccc(cc1)c2cccc(c2[O-])c3[
    nH]c4ccc(cc4n3)C(=[NH2+])N; [O-]c4c(c1cc
    ccc1)cccc4c3nc2cc(ccc2n3)\C(=[NH2+])N    		 3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE;
    CRA_7806
    8889
    781
    ZINC000263620562    		 1 C13 H13 N O2 InChI=1S/C13H13NO2/c1-2-1
    3(16)14-10-6-7-11-9(8-10)
    4-3-5-12(11)15/h3-8,15H,2
    H2,1H3,(H,14,16);
    IPFXHEAWAKCIPJ-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc2c(c1)cccc2O; O=C(Nc2cc1ccc
    c(O)c1cc2)CC; CCC(=O)Nc1ccc2c(O)cccc2c1    		 N-(5-hydroxynaphthalen-2-yl)propanamide;
    N-(5-hydroxynaphthalen-2-yl)prop-2-enamide, bound form
    8890
    782
    CHEMBL4063838    		 2 C28 H29 N O3 InChI=1S/C28H29NO3/c1-19(
    2)21-7-11-24(12-8-21)29-1
    7-16-22-18-25(30)13-14-26
    (22)28(29,3)23-9-4-20(5-1
    0-23)6-15-27(31)32/h4-15,
    18-19,30H,16-17H2,1-3H3,(
    H,31,32)/b15-6+/t28-/m1/s
    1;
    HKXVKUOGCLJVEZ-AJVPWASQSA-N    		 CC(C)c1ccc(cc1)N2CCc3cc(ccc3[C@@]2(C)c4c
    cc(cc4)/C=C/C(=O)O)O; CC(C)c1ccc(cc1)N2C
    Cc3cc(O)ccc3[C@@]2(C)c4ccc(/C=C/C(O)=O)c
    c4; c3c(cc2CCN(C(c1ccc(cc1)[C@H]=[C@H]C(
    =O)O)(C)c2c3)c4ccc(cc4)C(C)C)O; CC(C)c1c
    cc(cc1)N2CCc3cc(O)ccc3[C]2(C)c4ccc(C=CC(
    O)=O)cc4; CC(C)c1ccc(cc1)N2CCc3cc(ccc3C2
    (C)c4ccc(cc4)C=CC(=O)O)O    		 (2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}phenyl)prop-2-enoic acid
    8891
    783
    DB07229
    ZINC000002047587    		 1 C22 H19 N3 O2 InChI=1S/C22H19N3O2/c1-27
    -16-11-17(13-5-3-2-4-6-13
    )21(26)18(12-16)20-10-15-
    9-14(22(23)24)7-8-19(15)2
    5-20/h2-12,25-26H,1H3,(H3
    ,23,24);
    MINVOLKUPZPDNX-UHFFFAOYSA-N    		 COc1cc(c(c(c1)c2cc3cc(ccc3[nH]2)C(=[NH2+
    ])N)[O-])c4ccccc4; COc1cc(c([O-])c(c1)c2
    ccccc2)c3[nH]c4ccc(cc4c3)C(N)=[NH2+]; [O
    -]c4c(c1ccccc1)cc(OC)cc4c3cc2cc(ccc2n3)\
    C(=[NH2+])N    		 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE;
    CRA_14783
    8892
    784
    ZINC000033360043    		 1 C22 H32 N5 O2 InChI=1S/C22H32N5O2/c1-27
    (2,3)13-5-12-26-21(28)17-
    16-6-4-11-25(16)19(18(17)
    22(26)29)14-7-9-15(10-8-1
    4)20(23)24/h7-10,16-19H,4
    -6,11-13H2,1-3H3,(H3,23,2
    4)/q+1/t16-,17-,18-,19-/m
    0/s1;
    JCLUABDCGDTVPA-VJANTYMQSA-N    		 C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCC[N@
    @]3[C@H]([C@H]2C1=O)c4ccc(cc4)C(=N)N; C[
    N+](C)(C)CCCN1C(=O)[CH]2[CH]3CCCN3[CH]([
    CH]2C1=O)c4ccc(cc4)C(N)=N; O=C3N(C(=O)C4
    C1N(CCC1)C(c2ccc(C(=[N@H])N)cc2)C34)CCC[
    N+](C)(C)C; C[N+](C)(C)CCCN1C(=O)C2C3CCC
    N3C(C2C1=O)c4ccc(cc4)C(=N)N; C[N+](C)(C)
    CCCN1C(=O)[C@H]2[C@@H]3CCCN3[C@H]([C@H]2
    C1=O)c4ccc(cc4)C(N)=N    		 [AMINO (4-{(3AS,4R,8AS,8BR)-1,3-DIOXO-2- [3-(TRIMETHYLAMMONIO) PROPYL]DECAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL}PHENYL) METHYLENE]AMMONIUM
    8893
    785
    DB03595
    ZINC000038377601    		 3 C15 H11 F3 N4 O2 InChI=1S/C15H11F3N4O2/c16
    -15(17,18)24-8-2-4-12(23)
    9(6-8)14-21-10-3-1-7(13(1
    9)20)5-11(10)22-14/h1-6,2
    3H,(H3,19,20)(H,21,22);
    PJUALJXOBAXGBO-UHFFFAOYSA-N    		 NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(OC(F)(
    F)F)ccc3[O-]; c1cc2c(cc1C(=[NH2+])N)nc([
    nH]2)c3cc(ccc3[O-])OC(F)(F)F; FC(F)(F)Oc
    3cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c([O-])c
    c3    		 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-(TRIFLUOROMETHOXY)BENZENOLATE;
    CRA_9785
    8894
    786
    CHEMBL1738754
    ZINC000043101616    		 1 C24 H30 N6 O6 S2 InChI=1S/C24H30N6O6S2/c1-
    14(15-7-9-16(10-8-15)30-1
    3-5-11-26-30)27-21(33)19(
    31)20(32)22(34)29-12-4-6-
    17(29)18-23(38(3,35)36)37
    -24(25-2)28-18/h5,7-11,13
    -14,17,19-20,31-32H,4,6,1
    2H2,1-3H3,(H,25,28)(H,27,
    33)/t14-,17-,19-,20-/m1/s
    1;
    QFHBCQAIZQPRLF-SJFSSXKUSA-N    		 O=C(NC(c2ccc(n1nccc1)cc2)C)C(O)C(O)C(=O)
    N4C(c3nc(sc3S(=O)(=O)C)NC)CCC4; CNc1sc(c
    (n1)[CH]2CCCN2C(=O)[CH](O)[CH](O)C(=O)N[
    CH](C)c3ccc(cc3)n4cccn4)[S](C)(=O)=O; C[
    C@H](c1ccc(cc1)n2cccn2)NC(=O)[C@@H]([C@H
    ](C(=O)N3CCC[C@@H]3c4c(sc(n4)NC)S(=O)(=O
    )C)O)O; CNc1sc(c(n1)[C@H]2CCCN2C(=O)[C@H
    ](O)[C@@H](O)C(=O)N[C@H](C)c3ccc(cc3)n4c
    ccn4)[S](C)(=O)=O; CC(c1ccc(cc1)n2cccn2)
    NC(=O)C(C(C(=O)N3CCCC3c4c(sc(n4)NC)S(=O)
    (=O)C)O)O    		 (2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide
    8895
    787
    CHEMBL148732
    DB02908
    ZINC000002047561    		 1 C7 H10 O6 P2 InChI=1S/C7H10O6P2/c8-14(
    9,10)7(15(11,12)13)6-4-2-
    1-3-5-6/h1-5,7H,(H2,8,9,1
    0)(H2,11,12,13);
    FRLTXWJJMCIUNT-UHFFFAOYSA-N    		 c1ccc(cc1)C(P(=O)(O)O)P(=O)(O)O; O[P](O)
    (=O)C(c1ccccc1)[P](O)(O)=O; O=P(O)(O)C(c
    1ccccc1)P(=O)(O)O    		 (PHENYL-PHOSPHONO-METHYL)-PHOSPHONIC ACID;
    RU78783
    8896
    788
    CHEMBL4863742
    ZINC000098208563    		 4 C24 H19 N5 O InChI=1S/C24H19N5O/c1-16-
    22-27-28-23(18-10-6-3-7-1
    1-18)29(22)21-14-19(12-13
    -20(21)26-16)24(30)25-15-
    17-8-4-2-5-9-17/h2-14H,15
    H2,1H3,(H,25,30);
    HIUJNBXYERGONS-UHFFFAOYSA-N    		 Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCc4ccccc4)c
    5ccccc5; Cc1nc2ccc(cc2n3c1nnc3c4ccccc4)C
    (=O)NCc5ccccc5; O=C(NCc1ccccc1)c4ccc3nc(
    c5nnc(c2ccccc2)n5c3c4)C    		 N-benzyl-4-methyl-1-phenyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
    8897
    789
    CHEMBL190467
    DB07230
    ZINC000016051727    		 2 C15 H9 Br O3 InChI=1S/C15H9BrO3/c16-14
    -11-6-5-10(18)7-12(11)15(
    19)13(14)8-1-3-9(17)4-2-8
    /h1-7,17-18H;
    DHPCBFMFERFZLR-UHFFFAOYSA-N    		 Oc1ccc(cc1)C2=C(Br)c3ccc(O)cc3C2=O; BrC=
    2c1ccc(O)cc1C(=O)C=2c3ccc(O)cc3; c1cc(cc
    c1C2=C(c3ccc(cc3C2=O)O)Br)O    		 3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE
    8898
    78A
    DB07231
    ZINC000014961490    		 1 C22 H29 N3 O6 InChI=1S/C22H29N3O6/c1-3-
    13(2)16(21(28)25-11-7-10-
    15(25)22(29)30)24-20(27)1
    8-17(31-18)19(26)23-12-14
    -8-5-4-6-9-14/h4-6,8-9,13
    ,15-18H,3,7,10-12H2,1-2H3
    ,(H,23,26)(H,24,27)(H,29,
    30)/t13-,15-,16-,17-,18-/
    m0/s1;
    MERYMLLGRCNRKE-HILJTLORSA-N    		 O=C(NC(C(=O)N1C(C(=O)O)CCC1)C(C)CC)C3OC3
    C(=O)NCc2ccccc2; CCC(C)C(C(=O)N1CCCC1C(=
    O)O)NC(=O)C2C(O2)C(=O)NCc3ccccc3; CC[C@H
    ](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCc2c
    cccc2)C(=O)N3CCC[C@H]3C(O)=O; CC[C@H](C)
    [C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@
    H]2[C@H](O2)C(=O)NCc3ccccc3; CC[CH](C)[C
    H](NC(=O)[CH]1O[CH]1C(=O)NCc2ccccc2)C(=O
    )N3CCC[CH]3C(O)=O    		 N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINE;
    CA078;
    N-(L-3-TRANS-BENZYLCARBAMOYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE
    8899
    78B
    CHEMBL357501
    ZINC000000040134    		 2 C10 H13 N O2 InChI=1S/C10H13NO2/c1-2-1
    3-10(12)9-5-3-8(7-11)4-6-
    9/h3-6H,2,7,11H2,1H3;
    WCTQEHGXBKFLKG-UHFFFAOYSA-N    		 CCOC(=O)c1ccc(CN)cc1; CCOC(=O)c1ccc(cc1)
    CN    		 ethyl 4-(aminomethyl)benzoate
    8900
    78C
    ZINC000095920827    		 1 C15 H17 N O3 InChI=1S/C15H17NO3/c17-14
    -10-13(11-6-2-1-3-7-11)16
    (14)15(18)19-12-8-4-5-9-1
    2/h1-3,6-7,12-13H,4-5,8-1
    0H2/t13-/m0/s1;
    HXGULOODWVYRBT-ZDUSSCGKSA-N    		 c1ccc(cc1)C2CC(=O)N2C(=O)OC3CCCC3; c1ccc
    (cc1)[C@@H]2CC(=O)N2C(=O)OC3CCCC3; O=C1C
    [CH](N1C(=O)OC2CCCC2)c3ccccc3; O=C1C[C@H
    ](N1C(=O)OC2CCCC2)c3ccccc3; O=C(OC1CCCC1
    )N3C(=O)CC3c2ccccc2    		 CYCLOPENTYL 2-OXO-4-PHENYLAZETIDINE-1-CARBOXYLATE
    8901
    78D
    ZINC000584905025    		 0 C16 H26 N2 O4 InChI=1S/C16H26N2O4/c19-1
    5(20)11-7-5-3-1-2-4-6-8-1
    3-22-16(21)14-10-9-12-17-
    18-14/h1-2,4,6,14,17-18H,
    3,5,7-13H2,(H,19,20)/b2-1
    +,6-4+/t14-/m0/s1;
    HHGDWBRCYRMYJG-KHIPGEDFSA-N    		 C1CC(NNC1)C(=O)OCCC=CC=CCCCCC(=O)O; OC(=
    O)CCCC\C=C\C=C\CCOC(=O)[C@@H]1CCCNN1; C1
    C[C@H](NNC1)C(=O)OCC/C=C/C=C/CCCCC(=O)O;
    N1NCCCC1C(OCC[C@H]=[C@H][C@H]=[C@H]CCCC
    C(=O)O)=O; OC(=O)CCCCC=CC=CCCOC(=O)[CH]1
    CCCNN1    		 (6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}undeca-6,8-dienoic acid
    8902
    78E
    CHEMBL4082253
    ZINC000139698822    		 1 C30 H42 N4 O6 InChI=1S/C30H42N4O6/c1-21
    (2)27-28(37)31-25(20-22-1
    3-11-14-23(35)19-22)29(38
    )34-17-12-15-24(33-34)30(
    39)40-18-10-8-6-4-3-5-7-9
    -16-26(36)32-27/h3-4,6,8,
    11,13-14,19,21,24-25,27,3
    3,35H,5,7,9-10,12,15-18,2
    0H2,1-2H3,(H,31,37)(H,32,
    36)/b4-3+,8-6+/t24-,25-,2
    7-/m0/s1;
    ZXIFDXMZMTULOX-WDJUPVIMSA-N    		 N1N3CCCC1C(OCCC=CC=CCCCCC(=O)NC(C(NC(Cc2
    cc(O)ccc2)C3=O)=O)C(C)C)=O; CC(C)[C@@H]1
    NC(=O)CCCC\C=C\C=C\CCOC(=O)[C@@H]2CCC[N@
    ](N2)C(=O)[C@H](Cc3cccc(O)c3)NC1=O; CC(C
    )[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H](N2)C(
    =O)OCC/C=C/C=C/CCCCC(=O)N1)Cc3cccc(c3)O;
    CC(C)C1C(=O)NC(C(=O)N2CCCC(N2)C(=O)OCCC
    =CC=CCCCCC(=O)N1)Cc3cccc(c3)O; CC(C)[CH]
    1NC(=O)CCCCC=CC=CCCOC(=O)[CH]2CCC[N](N2)
    C(=O)[CH](Cc3cccc(O)c3)NC1=O    		 3-[(3-hydroxyphenyl)methyl]-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
    8903
    78F
    ZINC000584905198    		 0 C20 H34 N2 O6 InChI=1S/C20H34N2O6/c1-14
    (18(27-4)15(2)19(23)24)17
    (26-3)11-7-5-6-8-13-28-20
    (25)16-10-9-12-21-22-16/h
    5-7,11,14-18,21-22H,8-10,
    12-13H2,1-4H3,(H,23,24)/b
    6-5+,11-7+/t14-,15+,16-,1
    7-,18+/m0/s1;
    RVXHEXPQUYKMGS-JONDYOLGSA-N    		 CO[CH](C=CC=CCCOC(=O)[CH]1CCCNN1)[CH](C)
    [CH](OC)[CH](C)C(O)=O; C(C)(C(=O)O)C(OC)
    C(C)C([C@H]=C\C=C\CCOC(C1CCCNN1)=O)OC; C
    [C@@H]([C@H](/C=C/C=C/CCOC(=O)[C@@H]1CCC
    NN1)OC)[C@H]([C@@H](C)C(=O)O)OC; CO[C@@H
    ](/C=C/C=C/CCOC(=O)[C@@H]1CCCNN1)[C@H](C
    )[C@@H](OC)[C@@H](C)C(O)=O; CC(C(C=CC=CC
    COC(=O)C1CCCNN1)OC)C(C(C)C(=O)O)OC    		 (2R,3R,4S,5S,6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}-3,5-dimethoxy-2,4-dimethylundeca-6,8-dienoic acid
    8904
    78G    		 1 C22 H33 N10 O7 InChI=1S/C22H32N10O7/c1-3
    8-10-31-7-11(17(24)29-22(
    31)37)6-30(4-2-12(23)21(3
    5)36)5-3-13-15(33)16(34)2
    0(39-13)32-9-28-14-18(25)
    26-8-27-19(14)32/h7-9,12-
    13,15-16,20,33-34H,2-6,10
    ,23H2,1H3,(H,35,36)(H2,24
    ,29,37)(H2,25,26,27)/p+1/
    t12-,13+,15+,16+,20+/m0/s
    1;
    GZMYJIXALPWXCM-WUMBASEESA-O    		 COCN1C=C(C[NH+](CC[CH](N)C(O)=O)CC[CH]2O
    [CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(=N
    C1=O)N; COCN1C=C(C[NH+](CC[C@H](N)C(O)=O
    )CC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c
    (N)ncnc34)C(=NC1=O)N; COCN1C=C(C(=NC1=O)
    N)C[NH+](CCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
    )CCC(C(=O)O)N; COCN1C=C(C(=NC1=O)N)C[NH+
    ](CC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c
    3ncnc4N)O)O)CC[C@@H](C(=O)O)N
    8905
    78H
    CHEMBL1614805    		 6 C14 H14 N6 O3 InChI=1S/C14H14N6O3/c15-1
    4-19-11-10(12(21)20-14)18
    -9(6-17-11)5-16-8-3-1-7(2
    -4-8)13(22)23/h1-4,16H,5-
    6H2,(H,22,23)(H4,15,17,19
    ,20,21);
    WBFYVDCHGVNRBH-UHFFFAOYSA-N    		 NC1=NC2=C(N=C(CNc3ccc(cc3)C(O)=O)CN2)C(=
    O)N1; c1cc(ccc1C(=O)O)NCC2=NC3=C(NC2)N=C
    (NC3=O)N; O=C(O)c1ccc(cc1)NCC2=NC=3C(=O)
    NC(=NC=3NC2)N    		 7,8-DIHYDROPTEROATE
    8906
    78I    		 4 C5 H8 O4 InChI=1S/C5H8O4/c6-3(4(7)
    8)5(9)1-2-5/h3,6,9H,1-2H2
    ,(H,7,8)/t3-/m0/s1;
    XIFMBZFYSIRQIK-VKHMYHEASA-N    		 C1CC1(C(C(=O)O)O)O; C1CC1([C@H](C(=O)O)O
    )O; O[CH](C(O)=O)C1(O)CC1; O[C@@H](C(O)=
    O)C1(O)CC1    		 (2R)-2-oxidanyl-2-(1-oxidanylcyclopropyl)ethanoic acid
    8907
    78J
    CHEMBL3590388
    ZINC000263620370    		 1 C21 H30 N4 O2 InChI=1S/C21H30N4O2/c1-14
    -11-16-7-10-23-20(19(16)2
    5-21(14)26)24-17-8-9-22-1
    2-18(17)27-13-15-5-3-2-4-
    6-15/h7,10-11,15,17-18,22
    H,2-6,8-9,12-13H2,1H3,(H,
    23,24)(H,25,26)/t17-,18-/
    m1/s1;
    DQJOFVKRLCBKNO-QZTJIDSGSA-N    		 CC1=Cc2ccnc(c2NC1=O)NC3CCNCC3OCC4CCCCC4;
    CC1=Cc2ccnc(N[CH]3CCNC[CH]3OCC4CCCCC4)c
    2NC1=O; CC1=Cc2ccnc(N[C@@H]3CCNC[C@H]3OC
    C4CCCCC4)c2NC1=O; CC1=Cc2ccnc(c2NC1=O)N[
    C@@H]3CCNC[C@H]3OCC4CCCCC4    		 (3R,4R)-3-(cyclohexylmethoxy)piperidin-4-yl]amino}-3-methyl-1,2-dihydro-1,7-naphthyridin-2-one
    8908
    78K    		 3 C21 H30 N10 O7 InChI=1S/C21H30N10O7/c1-3
    7-9-30-5-10(16(23)28-21(3
    0)36)4-29(3-2-11(22)20(34
    )35)6-12-14(32)15(33)19(3
    8-12)31-8-27-13-17(24)25-
    7-26-18(13)31/h5,7-8,11-1
    2,14-15,19,32-33H,2-4,6,9
    ,22H2,1H3,(H,34,35)(H2,23
    ,28,36)(H2,24,25,26)/t11-
    ,12-,14-,15-,19-/m1/s1;
    UCWJYOSDGSOMTM-FSVZYJJUSA-N    		 COCN1C=C(CN(CC[CH](N)C(O)=O)C[CH]2O[CH](
    [CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(=NC1=O)
    N; COCN1C=C(C(=NC1=O)N)CN(CCC(C(=O)O)N)C
    C2C(C(C(O2)n3cnc4c3ncnc4N)O)O; COCN1C=C(
    C(=NC1=O)N)CN(CC[C@H](C(=O)O)N)C[C@@H]2[
    C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O;
    COCN1C=C(CN(CC[C@@H](N)C(O)=O)C[C@H]2O[
    C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C
    (=NC1=O)N    		 (2~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]amino]-2-azanyl-butanoic acid
    8909
    78L
    CHEMBL4061315    		 1 C33 H30 F2 N4 O4 S InChI=1S/C33H30F2N4O4S/c3
    4-26-18-27(35)29(38-33(42
    )30-2-1-15-44-30)19-28(26
    )37-23-7-8-24-21(16-23)5-
    3-20-4-6-22(17-25(20)31(2
    4)40)32(41)36-9-10-39-11-
    13-43-14-12-39/h1-2,4,6-8
    ,15-19,37H,3,5,9-14H2,(H,
    36,41)(H,38,42);
    KAMAPKIQUKEGQC-UHFFFAOYSA-N    		 c1cc(sc1)C(=O)Nc2cc(c(cc2F)F)Nc3ccc4c(c3
    )CCc5ccc(cc5C4=O)C(=O)NCCN6CCOCC6; Fc1cc
    (F)c(Nc2ccc3C(=O)c4cc(ccc4CCc3c2)C(=O)NC
    CN5CCOCC5)cc1NC(=O)c6sccc6    		 ~{N}-[2,4-bis(fluoranyl)-5-[[9-(2-morpholin-4-ylethylcarbamoyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulen-3-yl]amino]phenyl]thiophene-2-carboxamide
    8910
    78M
    ZINC000098208564    		 262 C18 H34 O4 InChI=1S/C18H34O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-18(21)22-16-17(20)15-19
    /h8-9,17,19-20H,2-7,10-16
    H2,1H3/b9-8-/t17-/m0/s1;
    BJMLBVHMHXYQFS-JJEJIETFSA-N    		 CCCCCCCC=CCCCCCC(=O)OCC(CO)O; O=C(OCC(O)
    CO)CCCCC\C=C/CCCCCCC; CCCCCCC/C=C\CCCCCC
    (=O)OC[C@H](CO)O; CCCCCCCC=CCCCCCC(=O)OC
    [CH](O)CO; CCCCCCC\C=C/CCCCCC(=O)OC[C@@H
    ](O)CO    		 (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE;
    7.8 MONOACYLGLYCEROL
    8911
    78N
    ZINC000098208565    		 146 C18 H34 O4 InChI=1S/C18H34O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-18(21)22-16-17(20)15-19
    /h8-9,17,19-20H,2-7,10-16
    H2,1H3/b9-8-/t17-/m1/s1;
    BJMLBVHMHXYQFS-XZVRFQMRSA-N    		 CCCCCCCC=CCCCCCC(=O)OCC(CO)O; CCCCCCC\C=
    C/CCCCCC(=O)OC[C@H](O)CO; O=C(OCC(O)CO)C
    CCCC\C=C/CCCCCCC; CCCCCCC/C=C\CCCCCC(=O)
    OC[C@@H](CO)O; CCCCCCCC=CCCCCCC(=O)OC[CH
    ](O)CO    		 (2R)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE;
    7.8 MONOACYLGLYCEROL (2R)
    8912
    78O
    ZINC000584905033    		 0 C22 H32 N2 O5 InChI=1S/C22H32N2O5/c1-15
    (21(25)26)20(28-3)12-5-4-
    8-17-9-6-10-18(14-17)16(2
    )29-22(27)19-11-7-13-23-2
    4-19/h4,6,8-10,14-16,19-2
    0,23-24H,5,7,11-13H2,1-3H
    3,(H,25,26)/b8-4+/t15-,16
    -,19+,20-/m1/s1;
    HXGJJSORSUPZMH-QFQOLUFTSA-N    		 C[C@H](c1cccc(c1)/C=C/CC[C@H]([C@@H](C)C
    (=O)O)OC)OC(=O)[C@@H]2CCCNN2; CO[CH](CCC
    =Cc1cccc(c1)[CH](C)OC(=O)[CH]2CCCNN2)[CH
    ](C)C(O)=O; CO[C@H](CC/C=C/c1cccc(c1)[C@
    @H](C)OC(=O)[C@@H]2CCCNN2)[C@@H](C)C(O)=
    O; N1CCCC(N1)C(OC(C)c2cc(ccc2)\C=C\CCC(C
    (C(=O)O)C)OC)=O; CC(c1cccc(c1)C=CCCC(C(C
    )C(=O)O)OC)OC(=O)C2CCCNN2    		 (2R,3R,6E)-7-{3-[(1R)-1-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}ethyl]phenyl}-3-methoxy-2-methylhept-6-enoic acid
    8913
    78P
    CHEMBL506871
    DB07232
    ZINC000084610155    		 16 C13 H16 N4 O InChI=1S/C13H16N4O/c1-13(
    6-3-7-15-13)12-16-9-5-2-4
    -8(11(14)18)10(9)17-12/h2
    ,4-5,15H,3,6-7H2,1H3,(H2,
    14,18)(H,16,17)/t13-/m1/s
    1;
    JNAHVYVRKWKWKQ-CYBMUJFWSA-N    		 CC1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N; O=C(
    N)c3c1c(nc(n1)C2(NCCC2)C)ccc3; C[C]1(CCC
    N1)c2[nH]c3c(cccc3C(N)=O)n2; C[C@@]1(CCC
    N1)c2[nH]c3c(cccc3C(N)=O)n2; C[C@@]1(CCC
    N1)c2[nH]c3c(cccc3n2)C(=O)N    		 (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium;
    Veliparib
    8914
    78Q
    ZINC000584905202    		 0 C21 H30 N2 O5 InChI=1S/C21H30N2O5/c1-15
    (20(24)25)19(27-2)11-4-3-
    7-16-8-5-9-17(13-16)14-28
    -21(26)18-10-6-12-22-23-1
    8/h3,5,7-9,13,15,18-19,22
    -23H,4,6,10-12,14H2,1-2H3
    ,(H,24,25)/b7-3+/t15-,18+
    ,19-/m1/s1;
    SDVFXCWSICLLGR-UBHKYMMISA-N    		 CC(C(CCC=Cc1cccc(c1)COC(=O)C2CCCNN2)OC)C
    (=O)O; CO[C@H](CC/C=C/c1cccc(COC(=O)[C@@
    H]2CCCNN2)c1)[C@@H](C)C(O)=O; N1NCCCC1C(
    OCc2cccc(c2)\C=C\CCC(C(C(O)=O)C)OC)=O; C
    O[CH](CCC=Cc1cccc(COC(=O)[CH]2CCCNN2)c1)
    [CH](C)C(O)=O; C[C@H]([C@@H](CC/C=C/c1cc
    cc(c1)COC(=O)[C@@H]2CCCNN2)OC)C(=O)O    		 (2R,3R,6E)-7-[3-({[(3S)-hexahydropyridazine-3-carbonyl]oxy}methyl)phenyl]-3-methoxy-2-methylhept-6-enoic acid
    8915
    78R
    CHEMBL4092526
    ZINC000200309110    		 1 C35 H46 N4 O7 InChI=1S/C35H46N4O7/c1-22
    (2)31-33(42)36-29(20-25-1
    2-8-14-27(40)19-25)34(43)
    39-17-9-15-28(38-39)35(44
    )46-21-26-13-7-11-24(18-2
    6)10-5-6-16-30(45-4)23(3)
    32(41)37-31/h5,7-8,10-14,
    18-19,22-23,28-31,38,40H,
    6,9,15-17,20-21H2,1-4H3,(
    H,36,42)(H,37,41)/b10-5+/
    t23-,28+,29+,30-,31+/m1/s
    1;
    FLZFOCXCNGEIHF-HEPDUKFXSA-N    		 N1N4CCCC1C(OCc2cccc(c2)C=CCCC(C(C(NC(C(=
    O)NC(Cc3cccc(c3)O)C4=O)C(C)C)=O)C)OC)=O;
    C[C@@H]1[C@@H](CC/C=C/c2cccc(c2)COC(=O)
    [C@@H]3CCCN(N3)C(=O)[C@@H](NC(=O)[C@@H](
    NC1=O)C(C)C)Cc4cccc(c4)O)OC; CC1C(CCC=Cc
    2cccc(c2)COC(=O)C3CCCN(N3)C(=O)C(NC(=O)C
    (NC1=O)C(C)C)Cc4cccc(c4)O)OC; CO[CH]1CCC
    =Cc2cccc(COC(=O)[CH]3CCC[N](N3)C(=O)[CH]
    (Cc4cccc(O)c4)NC(=O)[CH](NC(=O)[CH]1C)C(
    C)C)c2; CO[C@@H]1CC/C=C/c2cccc(COC(=O)[C
    @@H]3CCC[N@](N3)C(=O)[C@H](Cc4cccc(O)c4)
    NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C)c2    		 11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone
    8916
    78S    		 2 C20 H35 O7 P InChI=1S/C20H35O7P/c1-16(
    2)9-7-10-17(3)11-8-12-18(
    4)13-14-26-19(20(21)22)15
    -27-28(23,24-5)25-6/h9,11
    ,13,19H,7-8,10,12,14-15H2
    ,1-6H3,(H,21,22)/b17-11+,
    18-13-/t19-/m1/s1;
    SUINKCORNPNGEZ-MQDURZRJSA-N    		 CO[P](=O)(OC)OC[CH](OCC=C(C)CCC=C(C)CCC=
    C(C)C)C(O)=O; CC(=CCCC(=CCCC(=CCOC(COP(=
    O)(OC)OC)C(=O)O)C)C)C; CC(=CCC/C(=C/CC/C
    (=C\CO[C@H](COP(=O)(OC)OC)C(=O)O)/C)/C)C
    ; CO[P](=O)(OC)OC[C@@H](OC\C=C(C)/CC/C=C
    (C)/CCC=C(C)C)C(O)=O    		 (2R)-3-dimethoxyphosphoryloxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid
    8917
    78T    		 4 H2 O3 P InChI=1S/H3O3P/c1-4(2)3/h
    4H,(H2,1,2,3)/p-1;
    ABLZXFCXXLZCGV-UHFFFAOYSA-M    		 O[PH]([O-])=O; OP(=O)[O-] oxidanylphosphinate
    8918
    78U
    ZINC000001601574    		 3 C12 H14 N2 O2 InChI=1S/C12H14N2O2/c1-7(
    11(13)12(15)16)9-6-14-10-
    5-3-2-4-8(9)10/h2-7,11,14
    H,13H2,1H3,(H,15,16)/t7-,
    11-/m0/s1;
    CZSQAYAIWDEOSA-CPCISQLKSA-N    		 C[C@H]([C@H](N)C(O)=O)c1c[nH]c2ccccc12;
    CC(c1c[nH]c2c1cccc2)C(C(=O)O)N; C[C@@H](
    c1c[nH]c2c1cccc2)[C@@H](C(=O)O)N; C[CH](
    [CH](N)C(O)=O)c1c[nH]c2ccccc12; OC(C(C(C
    )c2c1c(cccc1)nc2)N)=O    		 (betaS)-beta-methyl-L-tryptophan
    8919
    78V    		 2 C18 H25 N9 O5 InChI=1S/C18H25N9O5/c1-31
    -9-26-5-2-11(25-18(26)30)
    21-4-3-20-6-10-13(28)14(2
    9)17(32-10)27-8-24-12-15(
    19)22-7-23-16(12)27/h2,5,
    7-8,10,13-14,17,20,28-29H
    ,3-4,6,9H2,1H3,(H2,19,22,
    23)(H,21,25,30)/t10-,13-,
    14-,17-/m1/s1;
    ZZOHCVFRIAWCAC-IWCJZZDYSA-N    		 COCN1C=CC(=NC1=O)NCCNC[C@H]2O[C@H]([C@H]
    (O)[C@@H]2O)n3cnc4c(N)ncnc34; COCN1C=CC(
    =NC1=O)NCCNCC2C(C(C(O2)n3cnc4c3ncnc4N)O)
    O; COCN1C=CC(=NC1=O)NCCNC[C@@H]2[C@H]([C
    @H]([C@@H](O2)n3cnc4c3ncnc4N)O)O; COCN1C
    =CC(=NC1=O)NCCNC[CH]2O[CH]([CH](O)[CH]2O
    )n3cnc4c(N)ncnc34    		 4-[2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]ethylamino]-1-(methoxymethyl)pyrimidin-2-one
    8920
    78W
    ZINC000013467764    		 1 C17 H13 Cl2 F N2 O2 S InChI=1S/C17H13Cl2FN2O2S/
    c1-10(23)9-25-17(21-12-7-
    5-11(18)6-8-12)22-16(24)1
    5-13(19)3-2-4-14(15)20/h2
    -8H,9H2,1H3,(H,21,22,24);
    WKKVCWKOLYDIGO-UHFFFAOYSA-N    		 CC(=O)CSC(NC(=O)c1c(F)cccc1Cl)=Nc2ccc(Cl
    )cc2; CC(=O)CSC(=Nc1ccc(cc1)Cl)NC(=O)c2c
    (cccc2Cl)F; CC(=O)CS/C(=N/c1ccc(cc1)Cl)/
    NC(=O)c2c(cccc2Cl)F    		 2-oxidanylidenepropyl ~{N}-(2-chloranyl-6-fluoranyl-phenyl)carbonyl-~{N}'-(4-chlorophenyl)carbamimidothioate
    8921
    78X
    CHEMBL4071740
    ZINC000200315974    		 1 C36 H48 N4 O7 InChI=1S/C36H48N4O7/c1-22
    (2)32-34(43)37-30(21-26-1
    3-9-15-28(41)20-26)35(44)
    40-18-10-16-29(39-40)36(4
    5)47-24(4)27-14-8-12-25(1
    9-27)11-6-7-17-31(46-5)23
    (3)33(42)38-32/h6,8-9,11-
    15,19-20,22-24,29-32,39,4
    1H,7,10,16-18,21H2,1-5H3,
    (H,37,43)(H,38,42)/b11-6+
    /t23-,24-,29+,30+,31-,32+
    /m1/s1;
    SDVRVWXKFPHKSR-IBVKFTFISA-N    		 CO[CH]1CCC=Cc2cccc(c2)[CH](C)OC(=O)[CH]3
    CCC[N](N3)C(=O)[CH](Cc4cccc(O)c4)NC(=O)[
    CH](NC(=O)[CH]1C)C(C)C; CC1c2cccc(c2)C=C
    CCC(C(C(=O)NC(C(=O)NC(C(=O)N3CCCC(N3)C(=
    O)O1)Cc4cccc(c4)O)C(C)C)C)OC; C[C@@H]1c2
    cccc(c2)/C=C/CC[C@H]([C@H](C(=O)N[C@H](C
    (=O)N[C@H](C(=O)N3CCC[C@H](N3)C(=O)O1)Cc
    4cccc(c4)O)C(C)C)C)OC; N14NC(CCC1)C(OC(c
    2cccc(c2)C=CCCC(C(C(=O)NC(C(NC(Cc3cccc(c
    3)O)C4=O)=O)C(C)C)C)OC)C)=O; CO[C@@H]1CC
    /C=C/c2cccc(c2)[C@@H](C)OC(=O)[C@@H]3CCC
    [N@](N3)C(=O)[C@H](Cc4cccc(O)c4)NC(=O)[C
    @@H](NC(=O)[C@@H]1C)C(C)C    		 11-[(3-hydroxyphenyl)methyl]-18-methoxy-2,17-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone
    8922
    78Y
    CHEMBL1417210
    ZINC000000152692    		 1 C10 H10 N4 O InChI=1S/C10H10N4O/c1-7-9
    (10(11)15)13-14(12-7)8-5-
    3-2-4-6-8/h2-6H,1H3,(H2,1
    1,15);
    IHPOVUXVIZRYAC-UHFFFAOYSA-N    		 Cc1c(nn(n1)c2ccccc2)C(=O)N; Cc1nn(nc1C(N
    )=O)c2ccccc2    		 5-methyl-2-phenyl-1,2,3-triazole-4-carboxamide
    8923
    78Z
    CHEMBL4557830
    ZINC000584905020    		 1 C14 H11 F5 N6 InChI=1S/C14H11F5N6/c1-7-
    5-10(22-8-3-4-9(20-6-8)14
    (17,18)19)25-12(21-7)23-1
    1(24-25)13(2,15)16/h3-6,2
    2H,1-2H3;
    HDLFZCDEGAWEFX-UHFFFAOYSA-N    		 Cc1cc(Nc2ccc(nc2)C(F)(F)F)n3nc(nc3n1)C(C
    )(F)F; Cc1cc(n2c(n1)nc(C(C)(F)F)n2)Nc3cc
    c(C(F)(F)F)nc3; Cc1cc(n2c(n1)nc(n2)C(C)(
    F)F)Nc3ccc(nc3)C(F)(F)F    		 2-(1,1-difluoroethyl)-5-methyl-N-[6-(trifluoromethyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
    8924
    790
    CHEMBL358860
    DB03525
    ZINC000012503720    		 1 C9 H12 N O4 P InChI=1S/C9H12NO4P/c11-15
    (12,13)14-8-5-1-3-7-4-2-6
    -10-9(7)8/h1,3,5,10H,2,4,
    6H2,(H2,11,12,13);
    NSJSAHCLJYVEDM-UHFFFAOYSA-N    		 O[P](O)(=O)Oc1cccc2CCCNc12; O=P(O)(O)Oc1
    cccc2c1NCCC2; c1cc2c(c(c1)OP(=O)(O)O)NCC
    C2    		 1,2,3,4-TETRAHYDROQUINOLIN-8-YL DIHYDROGEN PHOSPHATE;
    RU79073
    8925
    791
    CHEMBL78794
    DB04080
    ZINC000008465797    		 1 C9 H8 O4 InChI=1S/C9H8O4/c10-8(11)
    7(9(12)13)6-4-2-1-3-5-6/h
    1-5,7H,(H,10,11)(H,12,13);
    WWYDYZMNFQIYPT-UHFFFAOYSA-N    		 c1ccc(cc1)C(C(=O)O)C(=O)O; OC(=O)C(C(O)=
    O)c1ccccc1; O=C(O)C(C(=O)O)c1ccccc1    		 2-PHENYLMALONIC ACID;
    RU78191
    8926
    792
    CHEMBL527018
    DB07233
    ZINC000038225899    		 4 C22 H22 N2 O5 S InChI=1S/C22H22N2O5S/c1-3
    -4-11-29-17-6-8-18(9-7-17
    )30(27,28)24-21(22(25)26)
    13-16-14-23-20-10-5-15(2)
    12-19(16)20/h5-10,12,14,2
    1,23-24H,11,13H2,1-2H3,(H
    ,25,26)/t21-/m1/s1;
    SFVPXERGVLDWIS-OAQYLSRUSA-N    		 CC#CCOc1ccc(cc1)[S](=O)(=O)N[C@H](Cc2c[n
    H]c3ccc(C)cc23)C(O)=O; CC#CCOc1ccc(cc1)[
    S](=O)(=O)N[CH](Cc2c[nH]c3ccc(C)cc23)C(O
    )=O; O=S(=O)(c1ccc(OCC#CC)cc1)NC(C(=O)O)
    Cc3c2cc(ccc2nc3)C; CC#CCOc1ccc(cc1)S(=O)
    (=O)N[C@H](Cc2c[nH]c3c2cc(cc3)C)C(=O)O;
    CC#CCOc1ccc(cc1)S(=O)(=O)NC(Cc2c[nH]c3c2
    cc(cc3)C)C(=O)O    		 N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan
    8927
    793
    CHEMBL466496
    DB07234
    ZINC000100035297    		 1 C17 H15 N3 O2 InChI=1S/C17H15N3O2/c1-11
    (12-5-3-2-4-6-12)19-14-15
    (17(22)16(14)21)20-13-7-9
    -18-10-8-13/h2-11,19H,1H3
    ,(H,18,20)/t11-/m1/s1;
    MCBPNFWHHNJTGN-LLVKDONJSA-N    		 C[C@@H](NC1=C(Nc2ccncc2)C(=O)C1=O)c3cccc
    c3; C[CH](NC1=C(Nc2ccncc2)C(=O)C1=O)c3cc
    ccc3; O=C3C(=O)C(Nc1ccncc1)=C3NC(c2ccccc
    2)C; CC(c1ccccc1)NC2=C(C(=O)C2=O)Nc3ccnc
    c3; C[C@H](c1ccccc1)NC2=C(C(=O)C2=O)Nc3c
    cncc3    		 3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
    8928
    794
    CHEMBL64934
    DB03982
    ZINC000002047608    		 1 C19 H13 N O5 InChI=1S/C19H13NO5/c21-17
    (19(24)25)20(16-10-4-3-9-
    14(16)18(22)23)15-11-5-7-
    12-6-1-2-8-13(12)15/h1-11
    H,(H,22,23)(H,24,25);
    WQWCUHJIERBOSM-UHFFFAOYSA-N    		 c1ccc2c(c1)cccc2N(c3ccccc3C(=O)O)C(=O)C(
    =O)O; OC(=O)C(=O)N(c1ccccc1C(O)=O)c2cccc
    3ccccc23; O=C(N(c2c1ccccc1ccc2)c3ccccc3C
    (=O)O)C(=O)O    		 2-[(CARBOXYCARBONYL)(1-NAPHTHYL)AMINO]BENZOIC ACID;
    COMPOUND 5;
    2-(NAPHTHALEN-1-YL-OXALYL-AMINO)-BENZOIC ACID
    8929
    795
    ZINC000019723119    		 1 C9 H6 N2 O S InChI=1S/C9H6N2OS/c12-5-8
    -6-13-9(11-8)7-2-1-3-10-4
    -7/h1-6H;
    UTFHURULTRKXDB-UHFFFAOYSA-N    		 c1cc(cnc1)c2nc(cs2)C=O; O=Cc1csc(n1)c2cc
    cnc2; O=Cc1nc(sc1)c2cnccc2    		 2-(pyridin-3-yl)-1,3-thiazole-4-carbaldehyde
    8930
    796
    CHEMBL213618
    DB07235
    ZINC000016052084    		 1 C19 H19 Cl2 N5 O S InChI=1S/C19H19Cl2N5OS/c1
    -23-19-24-7-6-15(26-19)16
    -4-5-17(28-16)18(27)25-13
    (10-22)8-11-2-3-12(20)9-1
    4(11)21/h2-7,9,13H,8,10,2
    2H2,1H3,(H,25,27)(H,23,24
    ,26)/t13-/m0/s1;
    HHOVRZGUSBMKKU-ZDUSSCGKSA-N    		 CNc1nccc(n1)c2ccc(s2)C(=O)NC(Cc3ccc(cc3C
    l)Cl)CN; CNc1nccc(n1)c2sc(cc2)C(=O)N[C@H
    ](CN)Cc3ccc(Cl)cc3Cl; CNc1nccc(n1)c2ccc(
    s2)C(=O)N[C@@H](Cc3ccc(cc3Cl)Cl)CN; O=C(
    c2sc(c1nc(ncc1)NC)cc2)NC(Cc3ccc(Cl)cc3Cl
    )CN; CNc1nccc(n1)c2sc(cc2)C(=O)N[CH](CN)
    Cc3ccc(Cl)cc3Cl    		 N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE;
    NOVARTIS 273796
    8931
    797
    CHEMBL187105
    DB07236
    ZINC000013583568    		 2 C17 H11 N O3 InChI=1S/C17H11NO3/c19-13
    -4-3-10-7-12(2-1-11(10)8-
    13)17-15-6-5-14(20)9-16(1
    5)21-18-17/h1-9,19-20H;
    LCGSYJVWLGYWTD-UHFFFAOYSA-N    		 Oc1ccc2c(onc2c3ccc4cc(O)ccc4c3)c1; c1cc(
    cc2c1cc(cc2)O)c3c4ccc(cc4on3)O; Oc4ccc3c
    c(c2noc1cc(O)ccc12)ccc3c4    		 3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL
    8932
    798
    CHEMBL561639
    DB07237
    ZINC000039257802    		 1 C22 H21 N O2 S InChI=1S/C22H21NO2S/c24-2
    2(17-5-3-16(4-6-17)19-11-
    13-26-15-19)18-7-9-21(10-
    8-18)25-14-20-2-1-12-23-2
    0/h3-11,13,15,20,23H,1-2,
    12,14H2/t20-/m1/s1;
    VUWFJUJWAWMRQN-HXUWFJFHSA-N    		 O=C(c1ccc(OC[CH]2CCCN2)cc1)c3ccc(cc3)c4c
    scc4; O=C(c1ccc(OC[C@H]2CCCN2)cc1)c3ccc(
    cc3)c4cscc4; c1cc(ccc1c2ccsc2)C(=O)c3ccc
    (cc3)OC[C@H]4CCCN4; O=C(c2ccc(c1ccsc1)cc
    2)c4ccc(OCC3NCCC3)cc4; c1cc(ccc1c2ccsc2)
    C(=O)c3ccc(cc3)OCC4CCCN4    		 {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone
    8933
    799
    CHEMBL2387080
    DB12108
    ZINC000068267049    		 2 C24 H28 N8 O2 InChI=1S/C24H28N8O2/c1-14
    (2)32-22(27-15(3)29-32)19
    -13-30-8-9-34-20-10-16(6-
    7-18(20)21(30)28-19)17-11
    -26-31(12-17)24(4,5)23(25
    )33/h6-7,10-14H,8-9H2,1-5
    H3,(H2,25,33);
    BEUQXVWXFDOSAQ-UHFFFAOYSA-N    		 Cc1nc(n(n1)C(C)C)c2cn3c(n2)-c4ccc(cc4OCC
    3)c5cnn(c5)C(C)(C)C(=O)N; C(N)(C(C)(C)n5
    cc(c1cc2c(cc1)c3n(CCO2)cc(n3)c4nc(C)nn4C
    (C)C)cn5)=O; CC(C)n1nc(C)nc1c2cn3CCOc4cc
    (ccc4c3n2)c5cnn(c5)C(C)(C)C(N)=O    		 2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide;
    taselisib
    8934
    79A
    CHEMBL4173075
    DB16055
    ZINC000230453533    		 2 C17 H12 F3 N O4 S InChI=1S/C17H12F3NO4S/c1-
    26(23,24)14-3-2-13(12-7-1
    7(19,20)16(22)15(12)14)25
    -11-5-9(8-21)4-10(18)6-11
    /h2-6,16,22H,7H2,1H3/t16-
    /m0/s1;
    ONBSHRSJOPSEGS-INIZCTEOSA-N    		 C[S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3CC
    (F)(F)[C@@H](O)c13; C[S](=O)(=O)c1ccc(Oc
    2cc(F)cc(c2)C#N)c3CC(F)(F)[CH](O)c13; CS
    (=O)(=O)c1ccc(c2c1[C@@H](C(C2)(F)F)O)Oc3
    cc(cc(c3)F)C#N; CS(=O)(=O)c1ccc(c2c1C(C(
    C2)(F)F)O)Oc3cc(cc(c3)F)C#N; N#Cc1cc(cc(
    c1)F)Oc2ccc(c3c2CC(C3O)(F)F)S(C)(=O)=O    		 3-{[(1S)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile;
    PT2385
    8935
    79B    		 2 C33 H34 N4 O2 InChI=1S/C33H34N4O2/c38-3
    1(39)16-8-6-4-2-1-3-5-7-1
    2-24-17-18-25-21-28(22-27
    (25)20-24)35-33-29-14-9-1
    0-15-30(29)36-32(37-33)26
    -13-11-19-34-23-26/h9-11,
    13-15,17-20,23,28H,1-6,8,
    16,21-22H2,(H,38,39)(H,35
    ,36,37)/t28-/m1/s1;
    OOVVDXXXFLHSBX-MUUNZHRXSA-N    		 OC(=O)CCCCCCCCC#Cc1ccc2C[C@H](Cc2c1)Nc3n
    c(nc4ccccc34)c5cccnc5; c1ccc2c(c1)c(nc(n
    2)c3cccnc3)NC4Cc5ccc(cc5C4)C#CCCCCCCCCC(
    =O)O; c1ccc2c(c1)c(nc(n2)c3cccnc3)N[C@@H
    ]4Cc5ccc(cc5C4)C#CCCCCCCCCC(=O)O; OC(=O)
    CCCCCCCCC#Cc1ccc2C[CH](Cc2c1)Nc3nc(nc4cc
    ccc34)c5cccnc5    		 11-[(2~{R})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid
    8936
    79C
    CHEMBL2392553
    ZINC000096271651    		 10 C27 H35 F2 N7 O3 InChI=1S/C27H35F2N7O3/c1-
    34-12-10-18(11-13-34)31-2
    4(37)17-8-9-20(22(14-17)3
    9-3)32-26-30-15-21-23(33-
    26)36(19-6-4-5-7-19)16-27
    (28,29)25(38)35(21)2/h8-9
    ,14-15,18-19H,4-7,10-13,1
    6H2,1-3H3,(H,31,37)(H,30,
    32,33);
    DJNZZLZKAXGMMC-UHFFFAOYSA-N    		 c2c(C(=O)NC1CCN(CC1)C)ccc(c2OC)Nc3ncc4c(
    n3)N(CC(C(N4C)=O)(F)F)C5CCCC5; CN1CCC(CC
    1)NC(=O)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(CC(C
    (=O)N4C)(F)F)C5CCCC5; COc1cc(ccc1Nc2ncc3
    N(C)C(=O)C(F)(F)CN(C4CCCC4)c3n2)C(=O)NC5
    CCN(C)CC5    		 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
    8937
    79D
    CHEMBL4074778
    ZINC000584905212    		 1 C30 H37 N9 O2 InChI=1S/C30H37N9O2/c1-4-
    24-27-23(16-31)33-18-38(2
    7)25-17-32-30(36-28(25)39
    (24)21-7-5-6-8-21)35-22-1
    0-9-19(15-26(22)41-3)29(4
    0)34-20-11-13-37(2)14-12-
    20/h9-10,15,17-18,20-21,2
    4H,4-8,11-14H2,1-3H3,(H,3
    4,40)(H,32,35,36)/t24-/m1
    /s1;
    UJEXFMKGBVBXPF-XMMPIXPASA-N    		 CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O
    )NC5CCN(C)CC5)ncc3n6cnc(C#N)c16; C1(CCCC
    1)N5C(CC)c6n(c4c5nc(Nc2ccc(cc2OC)C(NC3CC
    N(C)CC3)=O)nc4)cnc6C#N; CC[CH]1N(C2CCCC2
    )c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc
    3n6cnc(C#N)c16; CCC1c2c(ncn2-c3cnc(nc3N1
    C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6CCN(CC6)C)C
    #N; CC[C@@H]1c2c(ncn2-c3cnc(nc3N1C4CCCC4
    )Nc5ccc(cc5OC)C(=O)NC6CCN(CC6)C)C#N    		 4-{[(6R)-7-cyano-5-cyclopentyl-6-ethyl-5,6-dihydroimidazo[1,5-f]pteridin-3-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
    8938
    79E
    ZINC000584904968    		 1 C21 H35 N4 O6 P InChI=1S/C21H35N4O6P/c1-1
    4(2)10-17(19(22)26)24-20(
    27)18(11-15(3)4)25-32(29,
    30)13-23-21(28)31-12-16-8
    -6-5-7-9-16/h5-9,14-15,17
    -18H,10-13H2,1-4H3,(H2,22
    ,26)(H,23,28)(H,24,27)(H2
    ,25,29,30)/t17-,18-/m0/s1;
    DYUJUGYKDAQNDY-ROUUACIJSA-N    		 CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NP(=O)(CNC
    (=O)OCc1ccccc1)O; CC(C)C[C@@H](C(=O)N)NC
    (=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc
    1)O; CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N[P]
    (O)(=O)CNC(=O)OCc1ccccc1)C(N)=O; CC(C)C[
    CH](NC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)
    OCc1ccccc1)C(N)=O    		 JC96
    8939
    79F    		 1 C18 H28 N3 O8 P InChI=1S/C18H28N3O8P/c1-1
    2(2)8-14(17(24)25)20-16(2
    3)15(9-22)21-30(27,28)11-
    19-18(26)29-10-13-6-4-3-5
    -7-13/h3-7,12,14-15,22H,8
    -11H2,1-2H3,(H,19,26)(H,2
    0,23)(H,24,25)(H2,21,27,2
    8)/t14-,15-/m0/s1;
    SSYZVHUEGYLORV-GJZGRUSLSA-N    		 CC(C)C[C@H](NC(=O)[C@H](CO)N[P](O)(=O)CN
    C(=O)OCc1ccccc1)C(O)=O; CC(C)C[CH](NC(=O
    )[CH](CO)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(
    O)=O; CC(C)CC(C(=O)O)NC(=O)C(CO)NP(=O)(C
    NC(=O)OCc1ccccc1)O; CC(C)C[C@@H](C(=O)O)
    NC(=O)[C@H](CO)NP(=O)(CNC(=O)OCc1ccccc1)
    O    		 (2~{S})-4-methyl-2-[[(2~{S})-3-oxidanyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]pentanoic acid
    8940
    79G
    ZINC000584905259    		 4 C31 H39 N3 O6 S InChI=1S/C31H39N3O6S/c1-2
    1(2)19-34(41(37,38)25-12-
    10-24(39-3)11-13-25)20-29
    (35)28(17-22-7-5-4-6-8-22
    )33-31(36)23-9-14-30-26(1
    8-23)27(32)15-16-40-30/h4
    -14,18,21,27-29,35H,15-17
    ,19-20,32H2,1-3H3,(H,33,3
    6)/t27-,28-,29-/m0/s1;
    YPJHJNRFPZWLPW-AWCRTANDSA-N    		 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@H](O
    )[C@H](Cc2ccccc2)NC(=O)c3ccc4OCC[C@H](N)
    c4c3; CC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2ccc
    3c(c2)C(CCO3)N)O)S(=O)(=O)c4ccc(cc4)OC;
    O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(
    =O)c3ccc2OCCC(c2c3)N)Cc4ccccc4; CC(C)CN(
    C[C@@H]([C@H](Cc1ccccc1)NC(=O)c2ccc3c(c2
    )[C@H](CCO3)N)O)S(=O)(=O)c4ccc(cc4)OC; C
    Oc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[
    CH](Cc2ccccc2)NC(=O)c3ccc4OCC[CH](N)c4c3    		 (4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide
    8941
    79H
    ZINC000584905046    		 1 C17 H21 N7 O InChI=1S/C17H21N7O/c1-11(
    2)14-15(13-9-19-23(10-13)
    6-5-22(3)4)21-16-12(7-18)
    8-20-24(16)17(14)25/h8-11
    ,14H,5-6H2,1-4H3/t14-/m1/
    s1;
    IHWTUDNGWXTJCT-CQSZACIVSA-N    		 CC(C)C1C(=Nc2c(cnn2C1=O)C#N)c3cnn(c3)CCN
    (C)C; CC(C)[CH]1C(=O)n2ncc(C#N)c2N=C1c3c
    nn(CCN(C)C)c3; CC(C)[C@H]1C(=O)n2ncc(C#N
    )c2N=C1c3cnn(CCN(C)C)c3    		 5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
    8942
    79I    		 0 C7 H13 N3 O InChI=1S/C7H13N3O/c8-4-6(
    9)3-5-1-2-10-7(5)11/h4-6,
    8H,1-3,9H2,(H,10,11)/b8-4
    +/t5-,6-/m0/s1;
    OHRRKDZXFJDVKI-PYLJCTLUSA-N    		 N[CH](C[CH]1CCNC1=O)C=N; [H]/N=C/[C@H](C
    [C@@H]1CCNC1=O)N; C1CNC(=O)C1CC(C=N)N; N
    [C@@H](C[C@@H]1CCNC1=O)C=N    		 3-[(2S)-2-azanyl-3-azanylidene-propyl]pyrrolidin-2-one
    8943
    79J    		 12 C13 H21 N O10 InChI=1S/C13H21NO10/c1-5(
    16)14-9-8(23-6(2)17)3-13(
    22,12(20)21)24-11(9)10(19
    )7(18)4-15/h7-11,15,18-19
    ,22H,3-4H2,1-2H3,(H,14,16
    )(H,20,21)/t7-,8-,9+,10+,
    11+,13+/m0/s1;
    LVBIMVQYUKOENY-DQBXORCPSA-N    		 CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)OC
    (=O)C; CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]
    1[C@@H]([C@H](CO)O)O)(C(=O)O)O)OC(=O)C;
    CC(=O)N[CH]1[CH](C[C](O)(O[CH]1[CH](O)[C
    H](O)CO)C(O)=O)OC(C)=O; CC(=O)N[C@@H]1[C
    @H](C[C@@](O)(O[C@H]1[C@H](O)[C@@H](O)CO
    )C(O)=O)OC(C)=O; C(O)(=O)C1(CC(OC(C)=O)C
    (C(O1)C(C(CO)O)O)NC(=O)C)O    		 4-O-acetyl-5-acetamido-3,5-dideoxy-L-glycero-alpha-D-galacto-non-2-ulopyranosonic acid;
    4-O-acetyl-5-(acetylamino)-3,5-dideoxy-L-glycero-alpha-D-galacto-non-2-ulopyranosonic acid;
    4-O-acetyl-5-acetamido-3,5-dideoxy-L-glycero-alpha-D-galacto-non-2-ulosonic acid;
    4-O-acetyl-5-acetamido-3,5-dideoxy-L-glycero-D-galacto-non-2-ulosonic acid;
    4-O-acetyl-5-acetamido-3,5-dideoxy-L-glycero-galacto-non-2-ulosonic acid
    8944
    79K
    CHEMBL2178578
    DB15250
    ZINC000038562120    		 2 C22 H21 Cl N2 O4 S InChI=1S/C22H21ClN2O4S/c1
    -22(2,3)16-4-7-18(8-5-16)
    30(28,29)24-20-9-6-17(23)
    14-19(20)21(26)15-10-12-2
    5(27)13-11-15/h4-14,24H,1
    -3H3;
    JRWROCIMSDXGOZ-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)[S](=O)(=O)Nc2ccc(Cl)c
    c2C(=O)c3cc[n+]([O-])cc3; CC(C)(C)c1ccc(
    cc1)S(=O)(=O)Nc2ccc(cc2C(=O)c3cc[n+](cc3
    )[O-])Cl    		 Vercirnon
    8945
    79L
    ZINC000584905206    		 10 C31 H44 N4 O7 InChI=1S/C31H44N4O7/c1-21
    (20-36)29(38)26(17-23-7-5
    -4-6-8-23)33-31(40)27(18-
    24-9-11-25(41-3)12-10-24)
    34-30(39)22(2)32-28(37)19
    -35-13-15-42-16-14-35/h4-
    12,21-22,26-27,29,36,38H,
    13-20H2,1-3H3,(H,32,37)(H
    ,33,40)(H,34,39)/t21-,22-
    ,26+,27+,29+/m1/s1;
    SLVOSRJOLWNALP-UPQXLTCGSA-N    		 COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOC
    C2)C(=O)N[CH](Cc3ccccc3)[CH](O)[CH](C)CO
    )cc1; C[C@H](CO)[C@@H]([C@H](Cc1ccccc1)N
    C(=O)[C@H](Cc2ccc(cc2)OC)NC(=O)[C@@H](C)
    NC(=O)CN3CCOCC3)O; CC(CO)C(C(Cc1ccccc1)N
    C(=O)C(Cc2ccc(cc2)OC)NC(=O)C(C)NC(=O)CN3
    CCOCC3)O; COc1ccc(C[C@H](NC(=O)[C@@H](C)
    NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)[
    C@@H](O)[C@H](C)CO)cc1    		 (2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
    8946
    79M
    ZINC000098208566    		 44 C19 H36 O4 InChI=1S/C19H36O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-19(22)23-17-18(21)16
    -20/h9-10,18,20-21H,2-8,1
    1-17H2,1H3/b10-9-/t18-/m1
    /s1;
    OWGMAJRKMYGYBQ-HJCTWCACSA-N    		 CCCCCCCC/C=C\CCCCCC(=O)OC[C@@H](CO)O; O=
    C(OCC(O)CO)CCCCC\C=C/CCCCCCCC; CCCCCCCCC
    =CCCCCCC(=O)OC[CH](O)CO; CCCCCCCC\C=C/CC
    CCCC(=O)OC[C@H](O)CO; CCCCCCCCC=CCCCCCC(
    =O)OCC(CO)O    		 (2R)-2,3-dihydroxypropyl (7Z)-hexadec-7-enoate;
    [(2R)-2,3-bis(oxidanyl)propyl] (Z)-hexadec-7-enoate
    8947
    79N
    ZINC000221534416    		 14 C19 H36 O4 InChI=1S/C19H36O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-19(22)23-17-18(21)16
    -20/h9-10,18,20-21H,2-8,1
    1-17H2,1H3/b10-9-/t18-/m0
    /s1;
    OWGMAJRKMYGYBQ-LPADLIQXSA-N    		 CCCCCCCC\C=C/CCCCCC(=O)OC[C@@H](O)CO; O=
    C(OCC(O)CO)CCCCC\C=C/CCCCCCCC; CCCCCCCCC
    =CCCCCCC(=O)OC[CH](O)CO; CCCCCCCCC=CCCCC
    CC(=O)OCC(CO)O; CCCCCCCC/C=C\CCCCCC(=O)O
    C[C@H](CO)O    		 (2S)-2,3-dihydroxypropyl (7Z)-hexadec-7-enoate
    8948
    79O
    CHEMBL2035603
    ZINC000084714635    		 1 C16 H8 Br Cl N2 O2 InChI=1S/C16H8BrClN2O2/c1
    7-8-5-6-12-10(7-8)13-14(2
    2-12)16(21)20-15(19-13)9-
    3-1-2-4-11(9)18/h1-7H,(H,
    19,20,21);
    UGRPNQCFWPYERM-UHFFFAOYSA-N    		 Clc4ccccc4C2=Nc1c3c(oc1C(=O)N2)ccc(Br)c3
    ; Clc1ccccc1C2=Nc3c(oc4ccc(Br)cc34)C(=O)
    N2; c1ccc(c(c1)C2=Nc3c4cc(ccc4oc3C(=O)N2
    )Br)Cl    		 8-bromo-2-(2-chlorophenyl)[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
    8949
    79P
    ZINC000584905109    		 21 C32 H43 N5 O6 InChI=1S/C32H43N5O6/c1-21
    (20-38)30(40)27(16-23-8-4
    -3-5-9-23)35-32(42)28(17-
    24-18-33-26-11-7-6-10-25(
    24)26)36-31(41)22(2)34-29
    (39)19-37-12-14-43-15-13-
    37/h3-11,18,21-22,27-28,3
    0,33,38,40H,12-17,19-20H2
    ,1-2H3,(H,34,39)(H,35,42)
    (H,36,41)/t21-,22-,27+,28
    +,30+/m1/s1;
    OMCVZYCNWOQLDV-WZPPRZIKSA-N    		 C[CH](CO)[CH](O)[CH](Cc1ccccc1)NC(=O)[CH
    ](Cc2c[nH]c3ccccc23)NC(=O)[CH](C)NC(=O)C
    N4CCOCC4; C[C@H](CO)[C@H](O)[C@H](Cc1ccc
    cc1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)
    [C@@H](C)NC(=O)CN4CCOCC4; CC(CO)C(C(Cc1c
    cccc1)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(
    C)NC(=O)CN4CCOCC4)O; C[C@H](CO)[C@@H]([C
    @H](Cc1ccccc1)NC(=O)[C@H](Cc2c[nH]c3c2cc
    cc3)NC(=O)[C@@H](C)NC(=O)CN4CCOCC4)O    		 (2~{S})-3-(1~{H}-indol-3-yl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
    8950
    79Q
    CHEMBL2316207
    ZINC000095594680    		 1 C35 H33 F N4 O4 InChI=1S/C35H33FN4O4/c36-
    31-13-11-28(22-32(31)39-3
    5(43)24-4-2-1-3-5-24)38-2
    7-10-12-29-25(20-27)8-6-2
    3-7-9-26(21-30(23)33(29)4
    1)34(42)37-14-15-40-16-18
    -44-19-17-40/h1-5,7,9-13,
    20-22,38H,6,8,14-19H2,(H,
    37,42)(H,39,43);
    JWZSSEWMVYKYKW-UHFFFAOYSA-N    		 Fc1ccc(Nc2ccc3C(=O)c4cc(ccc4CCc3c2)C(=O)
    NCCN5CCOCC5)cc1NC(=O)c6ccccc6; c1ccc(cc1
    )C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)CCc5ccc(cc
    5C4=O)C(=O)NCCN6CCOCC6    		 3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-carboxamide
    8951
    79R
    ZINC000584905087    		 1 C25 H26 N6 O2 InChI=1S/C25H26N6O2/c1-15
    -6-4-5-7-20(15)31-22-18-1
    0-11-27-23(18)28-14-19(22
    )29-24(31)21-9-8-17(33-21
    )12-16(13-26)25(32)30(2)3
    /h8-12,14-15,20H,4-7H2,1-
    3H3,(H,27,28)/b16-12-/t15
    -,20+/m1/s1;
    LVVYJCDRPPCFEQ-YXEVWGHGSA-N    		 C[C@@H]1CCCC[C@@H]1n2c(nc3cnc4[nH]ccc4c2
    3)c5oc(cc5)\C=C(C#N)/C(=O)N(C)C; C[C@@H]
    1CCCC[C@@H]1n2c3c4cc[nH]c4ncc3nc2c5ccc(o
    5)/C=C(/C#N)\C(=O)N(C)C; C[CH]1CCCC[CH]1
    n2c(nc3cnc4[nH]ccc4c23)c5oc(cc5)C=C(C#N)
    C(=O)N(C)C; CC1CCCCC1n2c3c4cc[nH]c4ncc3n
    c2c5ccc(o5)C=C(C#N)C(=O)N(C)C    		 (~{Z})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]prop-2-enamide
    8952
    79S
    ZINC000584904880    		 1 C25 H28 N6 O2 InChI=1S/C25H28N6O2/c1-15
    -6-4-5-7-20(15)31-22-18-1
    0-11-27-23(18)28-14-19(22
    )29-24(31)21-9-8-17(33-21
    )12-16(13-26)25(32)30(2)3
    /h8-11,14-16,20H,4-7,12H2
    ,1-3H3,(H,27,28)/t15-,16+
    ,20+/m1/s1;
    AMJNKQADUVRGCR-GUXCAODWSA-N    		 C[C@@H]1CCCC[C@@H]1n2c3c4cc[nH]c4ncc3nc2
    c5ccc(o5)C[C@@H](C#N)C(=O)N(C)C; C[C@@H]
    1CCCC[C@@H]1n2c(nc3cnc4[nH]ccc4c23)c5oc(
    C[C@@H](C#N)C(=O)N(C)C)cc5; CC1CCCCC1n2c
    3c4cc[nH]c4ncc3nc2c5ccc(o5)CC(C#N)C(=O)N
    (C)C; C[CH]1CCCC[CH]1n2c(nc3cnc4[nH]ccc4
    c23)c5oc(C[CH](C#N)C(=O)N(C)C)cc5    		 (2~{S})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide
    8953
    79T
    ZINC000584905015    		 1 C24 H24 N6 O2 InChI=1S/C24H24N6O2/c1-29
    (2)24(31)15(13-25)12-17-8
    -9-20(32-17)23-28-19-14-2
    7-22-18(10-11-26-22)21(19
    )30(23)16-6-4-3-5-7-16/h8
    -12,14,16H,3-7H2,1-2H3,(H
    ,26,27)/b15-12-;
    GJMZWYLOARVASY-QINSGFPZSA-N    		 CN(C)C(=O)C(=Cc1oc(cc1)c2nc3cnc4[nH]ccc4
    c3n2C5CCCCC5)C#N; CN(C)C(=O)C(=Cc1ccc(o1
    )c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4)C#N; CN
    (C)C(=O)\C(=C/c1oc(cc1)c2nc3cnc4[nH]ccc4
    c3n2C5CCCCC5)C#N    		 2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide
    8954
    79U
    CHEMBL3931161
    ZINC000584905118    		 1 C24 H17 Cl F3 N3 O4 InChI=1S/C24H17ClF3N3O4/c
    1-30(2)22(32)14-8-11-19-1
    6(12-14)21(29-31(19)15-9-
    6-13(7-10-15)23(33)34)35-
    20-17(24(26,27)28)4-3-5-1
    8(20)25/h3-12H,1-2H3,(H,3
    3,34);
    PRFOAGMHUSKCKE-UHFFFAOYSA-N    		 CN(C)C(=O)c1ccc2n(nc(Oc3c(Cl)cccc3C(F)(F
    )F)c2c1)c4ccc(cc4)C(O)=O; CN(C)C(=O)c1cc
    c2c(c1)c(nn2c3ccc(cc3)C(=O)O)Oc4c(cccc4C
    l)C(F)(F)F    		 4-[3-[2-chloranyl-6-(trifluoromethyl)phenoxy]-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid
    8955
    79V
    CHEMBL4440470
    ZINC000095897782    		 15 C17 H15 F N2 O InChI=1S/C17H15FN2O/c18-1
    4-4-2-1-3-13(14)11-5-7-12
    (8-6-11)17-15(9-19)20-16(
    17)10-21/h1-8,15-17,20-21
    H,10H2/t15-,16-,17-/m0/s1;
    RECLLIAWOQFAMC-ULQDDVLXSA-N    		 c1ccc(c(c1)c2ccc(cc2)[C@@H]3[C@@H](N[C@H
    ]3C#N)CO)F; OC[CH]1N[CH](C#N)[CH]1c2ccc(
    cc2)c3ccccc3F; c1ccc(c(c1)c2ccc(cc2)C3C(
    NC3C#N)CO)F; C(C1NC(C#N)C1c3ccc(c2c(cccc
    2)F)cc3)O; OC[C@@H]1N[C@@H](C#N)[C@@H]1c
    2ccc(cc2)c3ccccc3F    		 (2R,3S,4R)-3-(2'-fluoro[1,1'-biphenyl]-4-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile;
    BRD4592
    8956
    79W
    ZINC000098208567    		 1 C11 H10 O4 S InChI=1S/C11H10O4S/c12-6-
    8-2-1-3-9(4-8)11-5-10(13)
    7-16(11,14)15/h1-4,6,11H,
    5,7H2/t11-/m0/s1;
    YIJQNPNARRVHGF-NSHDSACASA-N    		 O=Cc1cccc(c1)[C@@H]2CC(=O)C[S]2(=O)=O; O
    =S2(=O)CC(=O)CC2c1cc(C=O)ccc1; O=Cc1cccc
    (c1)[CH]2CC(=O)C[S]2(=O)=O; c1cc(cc(c1)[
    C@@H]2CC(=O)CS2(=O)=O)C=O; c1cc(cc(c1)C2
    CC(=O)CS2(=O)=O)C=O    		 3-[(2S)-1,1-DIOXIDO-4-OXOTETRAHYDROTHIOPHEN-2-YL]BENZALDEHYDE
    8957
    79X
    ZINC000033963622    		 4 C17 H13 N O4 InChI=1S/C17H13NO4/c1-21-
    15-7-11-12(8-16(15)22-2)1
    7(20)18-13-4-3-10(19)5-9(
    13)6-14(11)18/h3-8,19H,1-
    2H3;
    IRPIYZBBHNVOHO-UHFFFAOYSA-N    		 COc1cc-2c(cc1OC)C(=O)n3c2cc4c3ccc(c4)O;
    COc1cc2C(=O)n3c4ccc(O)cc4cc3c2cc1OC; O=C
    3c4c(c2cc1c(ccc(O)c1)n23)cc(OC)c(OC)c4    		 2-hydroxy-8,9-dimethoxy-6H-isoindolo[2,1-a]indol-6-one
    8958
    79Y
    CHEMBL4086393
    ZINC000584905091    		 1 C18 H19 N5 O4 S2 InChI=1S/C18H19N5O4S2/c1-
    29(25,26)23-8-9-27-15(10-
    23)14-11-28-18(22-14)12-4
    -2-3-5-13(12)21-17(24)16-
    19-6-7-20-16/h2-7,11,15H,
    8-10H2,1H3,(H,19,20)(H,21
    ,24)/t15-/m0/s1;
    MPCBXJASUBLGMA-HNNXBMFYSA-N    		 C1N(S(C)(=O)=O)CC(OC1)c2csc(n2)c3c(cccc3
    )NC(c4nccn4)=O; CS(=O)(=O)N1CCO[C@@H](C1
    )c2csc(n2)c3ccccc3NC(=O)c4[nH]ccn4; C[S]
    (=O)(=O)N1CCO[CH](C1)c2csc(n2)c3ccccc3NC
    (=O)c4[nH]ccn4; CS(=O)(=O)N1CCOC(C1)c2cs
    c(n2)c3ccccc3NC(=O)c4[nH]ccn4; C[S](=O)(
    =O)N1CCO[C@@H](C1)c2csc(n2)c3ccccc3NC(=O
    )c4[nH]ccn4    		 N-(2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}phenyl)-1H-imidazole-2-carboxamide
    8959
    79Z
    CHEMBL1092581
    DB07238
    ZINC000030691787    		 4 C22 H23 F N2 O5 S InChI=1S/C22H23FN2O5S/c1-
    24-22(27)20-17-11-16(13-3
    -4-13)18(25(9-10-26)31(2,
    28)29)12-19(17)30-21(20)1
    4-5-7-15(23)8-6-14/h5-8,1
    1-13,26H,3-4,9-10H2,1-2H3
    ,(H,24,27);
    WTDWVLJJJOTABN-UHFFFAOYSA-N    		 CNC(=O)c1c2cc(c(cc2oc1c3ccc(cc3)F)N(CCO)
    S(=O)(=O)C)C4CC4; CNC(=O)c1c(oc2cc(N(CCO
    )[S](C)(=O)=O)c(cc12)C3CC3)c4ccc(F)cc4;
    O=S(=O)(N(c3c(cc1c(oc(c1C(=O)NC)c2ccc(F)
    cc2)c3)C4CC4)CCO)C    		 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
    8960
    7A0    		 4 C33 H45 F N8 O9 P InChI=1S/C33H44FN8O9P/c1-
    2-36-30-22(31(45)37-12-15
    -41-13-4-3-5-14-41)8-10-2
    4(39-30)21-7-9-25(23(34)1
    6-21)40-33(46)38-17-20-6-
    11-27(35)42(18-20)32-29(4
    4)28(43)26(51-32)19-50-52
    (47,48)49/h6-11,16,18,26,
    28-29,32,35,43-44H,2-5,12
    -15,17,19H2,1H3,(H6,36,37
    ,38,39,40,45,46,47,48,49)
    /p+1/t26-,28-,29-,32-/m1/
    s1;
    AJNBKKWBUIHYFX-DWCTZGTLSA-O    		 CCNc1c(ccc(n1)c2ccc(c(c2)F)NC(=O)NCc3ccc
    ([n+](c3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO
    P(=O)(O)O)O)O)N)C(=O)NCCN5CCCCC5; CCNc1n
    c(ccc1C(=O)NCCN2CCCCC2)c3ccc(NC(=O)NCc4c
    cc(N)[n+](c4)[C@@H]5O[C@H](CO[P](O)(O)=O
    )[C@@H](O)[C@H]5O)c(F)c3; CCNc1c(ccc(n1)
    c2ccc(c(c2)F)NC(=O)NCc3ccc([n+](c3)C4C(C
    (C(O4)COP(=O)(O)O)O)O)N)C(=O)NCCN5CCCCC5
    ; CCNc1nc(ccc1C(=O)NCCN2CCCCC2)c3ccc(NC(
    =O)NCc4ccc(N)[n+](c4)[CH]5O[CH](CO[P](O)
    (O)=O)[CH](O)[CH]5O)c(F)c3
    8961
    7A1    		 2 C28 H35 F N8 O2 InChI=1S/C28H35FN8O2/c1-2
    -31-26-21(27(38)32-12-15-
    37-13-4-3-5-14-37)8-10-23
    (35-26)20-7-9-24(22(29)16
    -20)36-28(39)34-18-19-6-1
    1-25(30)33-17-19/h6-11,16
    -17H,2-5,12-15,18H2,1H3,(
    H2,30,33)(H,31,35)(H,32,3
    8)(H2,34,36,39);
    JXVZQJNZEWWAKF-UHFFFAOYSA-N    		 CCNc1nc(ccc1C(=O)NCCN2CCCCC2)c3ccc(NC(=O
    )NCc4ccc(N)nc4)c(F)c3; CCNc1c(ccc(n1)c2c
    cc(c(c2)F)NC(=O)NCc3ccc(nc3)N)C(=O)NCCN4
    CCCCC4    		 6-[4-[(6-azanylpyridin-3-yl)methylcarbamoylamino]-3-fluoranyl-phenyl]-2-(ethylamino)-~{N}-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
    8962
    7A2
    ZINC000001656424    		 3 C6 H8 O8 InChI=1S/C6H8O8/c7-2(8)1-
    6(14,5(12)13)3(9)4(10)11/
    h3,9,14H,1H2,(H,7,8)(H,10
    ,11)(H,12,13)/t3-,6-/m0/s
    1;
    ZMJBYMUCKBYSCP-DZSWIPIPSA-N    		 C(C(=O)O)C(C(C(=O)O)O)(C(=O)O)O; C(CC(C(
    O)C(O)=O)(C(=O)O)O)(=O)O; O[CH](C(O)=O)[
    C](O)(CC(O)=O)C(O)=O; C(C(=O)O)[C@]([C@H
    ](C(=O)O)O)(C(=O)O)O; O[C@@H](C(O)=O)[C@
    @](O)(CC(O)=O)C(O)=O    		 3-C-carboxy-2-deoxy-L-threo-pentaric acid
    8963
    7A3
    CHEMBL118715
    ZINC000001656422    		 2 C6 H8 O8 InChI=1S/C6H8O8/c7-2(8)1-
    6(14,5(12)13)3(9)4(10)11/
    h3,9,14H,1H2,(H,7,8)(H,10
    ,11)(H,12,13)/t3-,6+/m1/s
    1;
    ZMJBYMUCKBYSCP-CVYQJGLWSA-N    		 OC(CC(=O)O)(C(C(O)=O)O)C(O)=O; C(C(=O)O)
    C(C(C(=O)O)O)(C(=O)O)O; O[C@H](C(O)=O)[C
    @@](O)(CC(O)=O)C(O)=O; C(C(=O)O)[C@]([C@
    @H](C(=O)O)O)(C(=O)O)O; O[CH](C(O)=O)[C]
    (O)(CC(O)=O)C(O)=O    		 3-C-carboxy-2-deoxy-D-erythro-pentaric acid
    8964
    7A4
    CHEMBL2337793
    ZINC000064633831    		 9 C22 H21 F O2 InChI=1S/C22H21FO2/c1-13(
    2)16-6-4-15(5-7-16)10-19-
    14(3)20(12-22(24)25)21-11
    -17(23)8-9-18(19)21/h4-11
    ,13H,12H2,1-3H3,(H,24,25)
    /b19-10-;
    QCXBVGNDRYQVJO-GRSHGNNSSA-N    		 CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)C(C)C)F)CC(
    =O)O; CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)C(
    C)C)F)CC(=O)O; CC(C)c1ccc(cc1)C=C2C(=C(C
    C(O)=O)c3cc(F)ccc23)C; CC(C)c1ccc(cc1)\C
    =C2\C(=C(CC(O)=O)c3cc(F)ccc23)C; c3(ccc(
    /C=C2/C(C)=C(CC(O)=O)c1cc(ccc12)F)cc3)C(
    C)C    		 [(1Z)-5-fluoro-2-methyl-1-{[4-(propan-2-yl)phenyl]methylidene}-1H-inden-3-yl]acetic acid
    8965
    7A5
    CHEMBL4586628
    ZINC000210833955    		 1 C18 H25 F3 N4 O3 InChI=1S/C18H25F3N4O3/c1-
    11(2)13(26)9-25-14(18(19,
    20)21)4-5-24-16(27)8-15(2
    2-17(24)25)23-6-7-28-10-1
    2(23)3/h8,11-12,14H,4-7,9
    -10H2,1-3H3/t12-,14+/m1/s
    1;
    ITCIAOUZMPREOO-OCCSQVGLSA-N    		 C[C@@H]1COCCN1C2=CC(=O)N3CC[C@H](N(C3=N2
    )CC(=O)C(C)C)C(F)(F)F; CC(C)C(=O)CN1[CH]
    (CCN2C(=O)C=C(N=C12)N3CCOC[CH]3C)C(F)(F)
    F; CC1COCCN1C2=CC(=O)N3CCC(N(C3=N2)CC(=O
    )C(C)C)C(F)(F)F; CC(C)C(=O)CN1[C@@H](CCN
    2C(=O)C=C(N=C12)N3CCOC[C@H]3C)C(F)(F)F;
    FC(F)(F)C3N(C2=NC(N1C(COCC1)C)=CC(=O)N2C
    C3)CC(=O)C(C)C    		 (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
    8966
    7A6    		 1 C14 H21 N5 O2 S InChI=1S/C14H21N5O2S/c1-2
    -3-22-5-8-12(20)13(21)10(
    19-8)7-4-16-11-9(7)17-6-1
    8-14(11)15/h4,6,8,10,12-1
    3,16,19-21H,2-3,5H2,1H3,(
    H2,15,17,18)/t8-,10+,12-,
    13+/m1/s1;
    SMSLFFRQRVMFGA-LGOOBZPGSA-N    		 OC1C(CSCCC)NC(C1O)c3c2ncnc(c2nc3)N; CCCS
    CC1C(C(C(N1)c2c[nH]c3c2ncnc3N)O)O; CCCSC
    [CH]1N[CH]([CH](O)[CH]1O)c2c[nH]c3c(N)nc
    nc23; CCCSC[C@@H]1[C@H]([C@H]([C@@H](N1)
    c2c[nH]c3c2ncnc3N)O)O; CCCSC[C@H]1N[C@H]
    ([C@H](O)[C@@H]1O)c2c[nH]c3c(N)ncnc23    		 (2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(propylsulfanyl)methyl]pyrrolidine-3,4-diol
    8967
    7A7    		 3 C18 H14 F N5 O2 S InChI=1S/C18H14FN5O2S/c1-
    25-9-3-4-11(10(19)7-9)23-
    17-14-12(21-8-22-17)5-6-1
    3-15(14)27-18(24-13)16(20
    )26-2/h3-8,20H,1-2H3,(H,2
    1,22,23)/b20-16+;
    RYBNARZBIXTFJS-CAPFRKAQSA-N    		 COc1ccc(c(c1)F)Nc2c3c(ccc4c3sc(n4)C(=N)O
    C)ncn2; COC(=N)c1sc2c(ccc3ncnc(Nc4ccc(OC
    )cc4F)c23)n1; [H]/N=C(\c1nc2ccc3c(c2s1)c
    (ncn3)Nc4ccc(cc4F)OC)/OC    		 methyl 9-[(2-fluoranyl-4-methoxy-phenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
    8968
    7A8
    DB01802
    ZINC000005964439    		 2 C9 H17 N InChI=1S/C9H17N/c1-8-4-6-
    9(7-5-8)10(2)3/h4,9H,5-7H
    2,1-3H3/t9-/m0/s1;
    LDFVYCXKPXXSNO-VIFPVBQESA-N    		 CN(C)[CH]1CCC(=CC1)C; N(C)(C)C1CC=C(C)CC
    1; CN(C)[C@@H]1CCC(=CC1)C; CC1=CCC(CC1)N
    (C)C; CC1=CC[C@@H](CC1)N(C)C    		 (1R)-DIMETHYL-(4-METHYL-CYCLOHEX-3-ENYL)-AMINE;
    (4R)-7AZA-7,8-DIHYDROLIMONENE
    8969
    7A9
    CHEMBL1276421
    ZINC000006094354    		 13 C19 H24 N2 O InChI=1S/C19H24N2O/c22-19
    -16-6-2-4-14-3-1-5-15(18(
    14)16)11-21(19)17-12-20-9
    -7-13(17)8-10-20/h2,4,6,1
    3,15,17H,1,3,5,7-12H2/t15
    -,17+/m0/s1;
    CPZBLNMUGSZIPR-DOTOQJQBSA-N    		 O=C1N(C[CH]2CCCc3cccc1c23)[CH]4CN5CCC4CC
    5; O=C1N(C[C@@H]2CCCc3cccc1c23)[C@@H]4CN
    5CCC4CC5; c1cc2c3c(c1)C(=O)N(C[C@@H]3CCC
    2)[C@@H]4CN5CCC4CC5; c1cc2c3c(c1)C(=O)N(
    CC3CCC2)C4CN5CCC4CC5    		 palonosetron
    8970
    7AA    		 2 C17 H11 Cl2 N5 O S InChI=1S/C17H11Cl2N5OS/c1
    -25-15(20)17-24-12-5-4-11
    -13(14(12)26-17)16(22-7-2
    1-11)23-10-3-2-8(18)6-9(1
    0)19/h2-7,20H,1H3,(H,21,2
    2,23)/b20-15+;
    QSGKPYRFWJINEH-HMMYKYKNSA-N    		 COC(=N)c1nc2ccc3c(c2s1)c(ncn3)Nc4ccc(cc4
    Cl)Cl; COC(=N)c1sc2c(ccc3ncnc(Nc4ccc(Cl)
    cc4Cl)c23)n1    		 methyl 9-[(2,4-dichlorophenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
    8971
    7AB    		 1 C21 H28 O InChI=1S/C21H28O/c1-16(19
    -10-8-18(9-11-19)13-15-22
    )7-12-20-17(2)6-5-14-21(2
    0,3)4/h7-8,10,12-13,15H,5
    -6,9,11,14H2,1-4H3/b12-7+
    ,18-13-,19-16-;
    QLEXUFWJSPRFOP-LCYNHIKNSA-N    		 C\1CC(C=CC/1=C(\C=C\C=2C(C)(CCCC=2C)C)C)
    =[C@H]C=O; CC1=C(C(CCC1)(C)C)C=CC(=C2CCC
    (=CC=O)C=C2)C; CC1=C(C(CCC1)(C)C)/C=C/C(
    =C/2\CC/C(=C\C=O)/C=C2)/C; CC1=C(\C=C\C(
    C)=C2/CCC(=C\C=O)/C=C2)C(C)(C)CCC1; CC1=
    C(C=CC(C)=C2CCC(=CC=O)C=C2)C(C)(C)CCC1    		 (2E)-{(4E)-4-[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene}acetaldehyde
    8972
    7AC
    CHEMBL272114
    DB07239
    ZINC000029125222    		 4 C16 H13 Cl N4 InChI=1S/C16H13ClN4/c1-21
    -9-20-14-6-10(7-18)15(12(
    8-19)16(14)21)11-4-2-3-5-
    13(11)17/h2-6,9H,8,19H2,1
    H3;
    YJLVMTVZVJSNHG-UHFFFAOYSA-N    		 Clc3ccccc3c1c(C#N)cc2ncn(c2c1CN)C; Cn1cn
    c2c1c(c(c(c2)C#N)c3ccccc3Cl)CN; Cn1cnc2c
    c(C#N)c(c(CN)c12)c3ccccc3Cl    		 7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile
    8973
    7AD
    CHEMBL287038
    DB02842
    ZINC000005957683    		 0 C19 H22 N4 O InChI=1S/C19H22N4O/c1-23(
    2)12-6-11-21-19(24)15-9-5
    -8-14-17(20)13-7-3-4-10-1
    6(13)22-18(14)15/h3-5,7-1
    0H,6,11-12H2,1-2H3,(H2,20
    ,22)(H,21,24);
    VNWAULKXOPRJEL-UHFFFAOYSA-N    		 CN(C)CCCNC(=O)c1cccc2c(N)c3ccccc3nc12; O
    =C(c2cccc1c(c3c(nc12)cccc3)N)NCCCN(C)C;
    CN(C)CCCNC(=O)c1cccc2c1nc3ccccc3c2N    		 9-AMINO-N-[3-(DIMETHYLAMINO)PROPYL]ACRIDINE-4-CARBOXAMIDE
    8974
    7AE
    CHEMBL4094158
    ZINC000584905233    		 1 C22 H26 N6 O5 S2 InChI=1S/C22H26N6O5S2/c1-
    35(30,31)28-8-11-33-19(13
    -28)18-14-34-22(26-18)16-
    12-15(27-6-9-32-10-7-27)2
    -3-17(16)25-21(29)20-23-4
    -5-24-20/h2-5,12,14,19H,6
    -11,13H2,1H3,(H,23,24)(H,
    25,29)/t19-/m0/s1;
    WWTNLDQWEKRXNB-IBGZPJMESA-N    		 C[S](=O)(=O)N1CCO[C@@H](C1)c2csc(n2)c3cc
    (ccc3NC(=O)c4[nH]ccn4)N5CCOCC5; CS(=O)(=
    O)N1CCOC(C1)c2csc(n2)c3cc(ccc3NC(=O)c4[n
    H]ccn4)N5CCOCC5; C1N(S(C)(=O)=O)CC(OC1)c
    2csc(n2)c3c(ccc(c3)N4CCOCC4)NC(c5nccn5)=
    O; C[S](=O)(=O)N1CCO[CH](C1)c2csc(n2)c3c
    c(ccc3NC(=O)c4[nH]ccn4)N5CCOCC5; CS(=O)(
    =O)N1CCO[C@@H](C1)c2csc(n2)c3cc(ccc3NC(=
    O)c4[nH]ccn4)N5CCOCC5    		 N-[2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}-4-(morpholin-4-yl)phenyl]-1H-imidazole-2-carboxamide
    8975
    7AF
    ZINC000584905067    		 1 C21 H36 N3 O5 P InChI=1S/C21H36N3O5P/c1-1
    5(2)11-19(20(25)22-12-17(
    5)16(3)4)24-30(27,28)14-2
    3-21(26)29-13-18-9-7-6-8-
    10-18/h6-10,15-17,19H,11-
    14H2,1-5H3,(H,22,25)(H,23
    ,26)(H2,24,27,28)/t17-,19
    +/m1/s1;
    JBYBUNCIQMPTHL-MJGOQNOKSA-N    		 CC(C)CC(C(=O)NCC(C)C(C)C)NP(=O)(CNC(=O)O
    Cc1ccccc1)O; CC(C)C[C@H](N[P](O)(=O)CNC(
    =O)OCc1ccccc1)C(=O)NC[C@@H](C)C(C)C; C[C
    @H](CNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OC
    c1ccccc1)O)C(C)C; CC(C)C[CH](N[P](O)(=O)
    CNC(=O)OCc1ccccc1)C(=O)NC[CH](C)C(C)C    		 ~{N}-[(2~{S})-1-[[(2~{S})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
    8976
    7AG
    ZINC000584905210    		 2 C24 H28 N6 O3 InChI=1S/C24H28N6O3/c1-17
    (18-7-3-2-4-8-18)15-30-16
    -21(28-29-30)14-26-22(31)
    11-6-12-23(32)27-20-10-5-
    9-19(13-20)24(25)33/h2-5,
    7-10,13,16-17H,6,11-12,14
    -15H2,1H3,(H2,25,33)(H,26
    ,31)(H,27,32)/t17-/m0/s1;
    SWMTYUKJYOOTOO-KRWDZBQOSA-N    		 C[CH](Cn1cc(CNC(=O)CCCC(=O)Nc2cccc(c2)C(
    N)=O)nn1)c3ccccc3; C[C@@H](Cn1cc(CNC(=O)
    CCCC(=O)Nc2cccc(c2)C(N)=O)nn1)c3ccccc3;
    CC(Cn1cc(nn1)CNC(=O)CCCC(=O)Nc2cccc(c2)C
    (=O)N)c3ccccc3; C[C@@H](Cn1cc(nn1)CNC(=O
    )CCCC(=O)Nc2cccc(c2)C(=O)N)c3ccccc3    		 ~{N}'-(3-aminocarbonylphenyl)-~{N}-[[1-[(2~{R})-2-phenylpropyl]-1,2,3-triazol-4-yl]methyl]pentanediamide
    8977
    7AH
    CHEMBL3344386
    ZINC000098208568    		 1 C21 H22 F N3 O InChI=1S/C21H22FN3O/c22-1
    6-3-1-14(2-4-16)11-21(26)
    25-17-5-6-20-18(12-17)19(
    13-24-20)15-7-9-23-10-8-1
    5/h1-6,12-13,15,23-24H,7-
    11H2,(H,25,26);
    UQJDOYKPKPJIFW-UHFFFAOYSA-N    		 Fc1ccc(cc1)CC(=O)Nc2ccc3ncc(c3c2)C4CCNCC
    4; Fc1ccc(CC(=O)Nc2ccc3[nH]cc(C4CCNCC4)c
    3c2)cc1; c1cc(ccc1CC(=O)Nc2ccc3c(c2)c(c[
    nH]3)C4CCNCC4)F    		 2-(4-fluorophenyl)-N-(3-piperidin-4-yl-1H-indol-5-yl)ethanamide
    8978
    7AI    		 4 C33 H35 F3 N2 O6 S InChI=1S/C33H35F3N2O6S/c3
    4-33(35,36)21-38(24-8-14-
    27(15-9-24)43-19-18-37-16
    -2-1-3-17-37)45(41,42)29-
    20-28-30(22-4-10-25(39)11
    -5-22)31(32(29)44-28)23-6
    -12-26(40)13-7-23/h4-15,2
    8-29,32,39-40H,1-3,16-21H
    2/t28-,29+,32+/m0/s1;
    UFQQFHXFROTTFP-NPLMNSEMSA-N    		 c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(
    =O)(=O)N(CC(F)(F)F)c4ccc(cc4)OCCN5CCCCC5
    )c6ccc(cc6)O)O; Oc1ccc(cc1)C2=C([C@@H]3O
    [C@H]2C[C@H]3[S](=O)(=O)N(CC(F)(F)F)c4cc
    c(OCCN5CCCCC5)cc4)c6ccc(O)cc6; c1cc(ccc1
    C2=C(C3C(CC2O3)S(=O)(=O)N(CC(F)(F)F)c4cc
    c(cc4)OCCN5CCCCC5)c6ccc(cc6)O)O; Oc1ccc(
    cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N(C
    C(F)(F)F)c4ccc(OCCN5CCCCC5)cc4)c6ccc(O)c
    c6; O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1c
    cc(O)cc1)N(CC(F)(F)F)c1ccc(OCCN2CCCCC2)c
    c1    		 (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    8979
    7AJ    		 1 C24 H28 Cl N5 O2 InChI=1S/C24H28ClN5O2/c1-
    28-6-8-29(9-7-28)10-11-30
    -15-18(16-13-22(31-2)23(3
    2-3)14-21(16)30)20-12-17-
    19(25)4-5-26-24(17)27-20/
    h4-5,12-15H,6-11H2,1-3H3,
    (H,26,27);
    XVPNLCRXVSZQCC-UHFFFAOYSA-N    		 COc1cc2n(CCN3CCN(C)CC3)cc(c4[nH]c5nccc(C
    l)c5c4)c2cc1OC; CN1CCN(CC1)CCn2cc(c3c2cc
    (c(c3)OC)OC)c4cc5c(ccnc5[nH]4)Cl; C1N(CC
    N(C1)C)CCn2cc(c3c2cc(c(c3)OC)OC)c5cc4c(n
    ccc4Cl)n5    		 4-chloro-2-{5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-3-yl}-1H-pyrrolo[2,3-b]pyridine
    8980
    7AK
    CHEMBL364447    		 2 C33 H55 N O8 InChI=1S/C33H55NO8/c1-10-
    11-12-20(4)31(42-33(34)40
    )24(8)29(37)22(6)16-18(2)
    15-21(5)28(36)19(3)13-14-
    26(35)17-27-23(7)30(38)25
    (9)32(39)41-27/h10-15,19-
    31,35-38H,1,16-17H2,2-9H3
    ,(H2,34,40)/b12-11-,14-13
    -,18-15-/t19-,20-,21-,22-
    ,23-,24-,25+,26+,27-,28-,
    29+,30-,31-/m0/s1;
    AADVCYNFEREWOS-OBRABYBLSA-N    		 CC1C(OC(=O)C(C1O)C)CC(C=CC(C)C(C(C)C=C(C
    )CC(C)C(C(C)C(C(C)C=CC=C)OC(=O)N)O)O)O;
    C[CH](CC(C)=C[CH](C)[CH](O)[CH](C)C=C[CH
    ](O)C[CH]1OC(=O)[CH](C)[CH](O)[CH]1C)[CH
    ](O)[CH](C)[CH](OC(N)=O)[CH](C)C=CC=C; C
    [C@@H](CC(\C)=C/[C@H](C)[C@@H](O)[C@@H](
    C)\C=C/[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C
    @@H](O)[C@H]1C)[C@@H](O)[C@H](C)[C@@H](O
    C(N)=O)[C@@H](C)\C=C/C=C; C[C@H]1[C@@H](
    OC(=O)[C@@H]([C@H]1O)C)C[C@@H](/C=C\[C@H
    ](C)[C@@H]([C@@H](C)/C=C(/C)\C[C@H](C)[C
    @H]([C@H](C)[C@H]([C@@H](C)/C=C\C=C)OC(=
    O)N)O)O)O    		 (+)-Discodermolide
    8981
    7AL
    CHEMBL514096
    ZINC000005762419    		 0 C20 H30 Cl N O4 InChI=1S/C20H30ClNO4/c1-1
    0-13(6-15(24)12-5-17(25)2
    2-18(12)26)20(4)9-11(21)8
    -19(2,3)16(20)7-14(10)23/
    h11-16,23-24H,1,5-9H2,2-4
    H3,(H,22,25,26)/t11-,12+,
    13-,14-,15-,16-,20+/m0/s1;
    LCBZIVZSFYGPBC-LWHFJPTFSA-N    		 CC1(CC(CC2(C1CC(C(=C)C2CC(C3CC(=O)NC3=O)
    O)O)C)Cl)C; C[C@]12C[C@H](CC([C@@H]1C[C@
    @H](C(=C)[C@@H]2C[C@@H]([C@H]3CC(=O)NC3=
    O)O)O)(C)C)Cl; OC(CC2C1(C(C(C)(C)CC(C1)C
    l)CC(O)\C2=C)C)C3CC(NC3=O)=O; CC1(C)C[CH
    ](Cl)C[C]2(C)[CH](C[CH](O)[CH]3CC(=O)NC3
    =O)C(=C)[CH](O)C[CH]12; CC1(C)C[C@H](Cl)
    C[C@]2(C)[C@@H](C[C@H](O)[C@H]3CC(=O)NC3
    =O)C(=C)[C@@H](O)C[C@@H]12    		 Chlorolissoclimide
    8982
    7AM
    CHEMBL4094213    		 2 C22 H21 N4 O4 P S InChI=1S/C22H21N4O4PS/c1-
    14-7-9-16(10-8-14)19-12-1
    7-20(23-13-24-22(17)32-19
    )25-18(21(27)26-31(28,29)
    30)11-15-5-3-2-4-6-15/h2-
    10,12-13,18H,11H2,1H3,(H,
    23,24,25)(H3,26,27,28,29,
    30)/t18-/m0/s1;
    FWELKNKHGIBMRD-SFHVURJKSA-N    		 Cc1ccc(cc1)c2sc3ncnc(N[CH](Cc4ccccc4)C(=
    O)N[P](O)(O)=O)c3c2; Cc1ccc(cc1)c2sc3ncn
    c(N[C@@H](Cc4ccccc4)C(=O)N[P](O)(O)=O)c3
    c2; Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@@H](Cc
    4ccccc4)C(=O)NP(=O)(O)O; Cc1ccc(cc1)c2cc
    3c(ncnc3s2)NC(Cc4ccccc4)C(=O)NP(=O)(O)O    		 [[(2~{S})-2-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoyl]amino]phosphonic acid
    8983
    7AN
    CHEMBL33171
    ZINC000000174849    		 2 C12 H14 N2 O InChI=1S/C12H14N2O/c1-9(1
    5)13-7-6-10-8-14-12-5-3-2
    -4-11(10)12/h2-5,8,14H,6-
    7H2,1H3,(H,13,15);
    NVUGEQAEQJTCIX-UHFFFAOYSA-N    		 CC(=O)NCCc1c[nH]c2ccccc12; CC(=O)NCCc1c[
    nH]c2c1cccc2    		 ~{N}-[2-(1~{H}-indol-3-yl)ethyl]ethanamide;
    N-acetyltryptamine
    8984
    7AO
    CHEMBL1822924
    ZINC000095617311    		 2 C43 H65 N5 O9 InChI=1S/C43H65N5O9/c1-10
    -11-14-27(4)40(57-43(55)4
    6-20-13-19-45-41(53)33-15
    -12-16-34(23-33)47-48-44)
    31(8)38(51)29(6)22-25(2)2
    1-28(5)37(50)26(3)17-18-3
    5(49)24-36-30(7)39(52)32(
    9)42(54)56-36/h10-12,14-1
    8,21,23,26-32,35-40,49-52
    H,1,13,19-20,22,24H2,2-9H
    3,(H,45,53)(H,46,55)/b14-
    11-,18-17-,25-21-/t26-,27
    -,28-,29-,30-,31-,32+,35+
    ,36-,37-,38+,39-,40-/m0/s
    1;
    XHLXKZHSJZBMGZ-FVXUXLCOSA-N    		 C[C@@H](C\C(C)=C/[C@H](C)[C@@H](O)[C@@H]
    (C)\C=C/[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[
    C@@H](O)[C@H]1C)[C@@H](O)[C@H](C)[C@@H](
    OC(=O)NCCCNC(=O)c2cccc(c2)N=[N+]=[N-])[C
    @@H](C)\C=C/C=C; CC1C(OC(=O)C(C1O)C)CC(C
    =CC(C)C(C(C)C=C(C)CC(C)C(C(C)C(C(C)C=CC=
    C)OC(=O)NCCCNC(=O)c2cccc(c2)N=[N+]=[N-])
    O)O)O; C[C@H]1[C@@H](OC(=O)[C@@H]([C@H]1
    O)C)C[C@@H](/C=C\[C@H](C)[C@@H]([C@@H](C
    )/C=C(/C)\C[C@H](C)[C@H]([C@H](C)[C@H]([
    C@@H](C)/C=C\C=C)OC(=O)NCCCNC(=O)c2cccc(
    c2)N=[N+]=[N-])O)O)O; C[CH](CC(C)=C[CH](
    C)[CH](O)[CH](C)C=C[CH](O)C[CH]1OC(=O)[C
    H](C)[CH](O)[CH]1C)[CH](O)[CH](C)[CH](OC
    (=O)NCCCNC(=O)c2cccc(c2)N=[N+]=[N-])[CH]
    (C)C=CC=C    		 [(3~{Z},5~{S},6~{S},7~{S},8~{R},9~{S},11~{Z},13~{S},14~{S},15~{S},16~{Z},18~{S})-19-[(2~{S},3~{R},4~{S},5~{R})-3,5-dimethyl-4-oxidanyl-6-oxidanylidene-oxan-2-yl]-5,7,9,11,13,15-hexamethyl-8,14,18-tris(oxidanyl)nonadeca-1,3,11,16-tetraen-6-yl] ~{N}-[3-[(3-azidophenyl)carbonylamino]propyl]carbamate
    8985
    7AP
    ZINC000038792040    		 2 C9 H12 N6 O2 InChI=1S/C9H12N6O2/c1-3(1
    6)6(17)4-2-12-8-5(13-4)7(
    10)14-9(11)15-8/h2-3,6,16
    -17H,1H3,(H4,10,11,12,14,
    15)/t3-,6+/m0/s1;
    ADPRPNXHOYFHIT-BBIVZNJYSA-N    		 n1c2c(ncc1C(O)C(O)C)nc(nc2N)N; C[C@@H]([
    C@H](c1cnc2c(n1)c(nc(n2)N)N)O)O; C[C@H](
    O)[C@@H](O)c1cnc2nc(N)nc(N)c2n1; C[CH](O
    )[CH](O)c1cnc2nc(N)nc(N)c2n1; CC(C(c1cnc
    2c(n1)c(nc(n2)N)N)O)O    		 (1S,2S)-1-(2,4-DIAMINOPTERIDIN-6-YL)PROPANE-1,2-DIOL;
    4-AMINOBIOPTERIN
    8986
    7AR
    ZINC000004681910    		 2 C17 H11 Cl2 N O4 InChI=1S/C17H11Cl2NO4/c18
    -12-7-10-11(8-13(12)19)16
    (22)20(15(10)21)14(17(23)
    24)6-9-4-2-1-3-5-9/h1-5,7
    -8,14H,6H2,(H,23,24)/t14-
    /m1/s1;
    MYKVEESSMOYIFU-CQSZACIVSA-N    		 c1ccc(cc1)C[C@H](C(=O)O)N2C(=O)c3cc(c(cc
    3C2=O)Cl)Cl; OC(=O)[C@@H](Cc1ccccc1)N2C(
    =O)c3cc(Cl)c(Cl)cc3C2=O; c1ccc(cc1)CC(C(
    =O)O)N2C(=O)c3cc(c(cc3C2=O)Cl)Cl; OC(=O)
    [CH](Cc1ccccc1)N2C(=O)c3cc(Cl)c(Cl)cc3C2
    =O; c3cccc(CC(N2C(c1c(cc(c(Cl)c1)Cl)C2=O
    )=O)C(=O)O)c3    		 (2R)-2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid
    8987
    7AS    		 1 C25 H29 F4 N3 O3 S InChI=1S/C25H29F4N3O3S/c1
    -23(2,26)14-20(22(33)32-2
    4(15-30)12-13-24)31-21(25
    (27,28)29)18-6-4-16(5-7-1
    8)17-8-10-19(11-9-17)36(3
    ,34)35/h4-11,15,20-21,30-
    31H,12-14H2,1-3H3,(H,32,3
    3)/b30-15-/t20-,21-/m0/s1;
    ZVRLJSQZXQQABF-OLOBTLGRSA-N    		 CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(c
    c2)[S](C)(=O)=O)C(F)(F)F)C(=O)NC3(CC3)C=
    N; [H]/N=C\C1(CC1)NC(=O)[C@H](CC(C)(C)F)
    N[C@@H](c2ccc(cc2)c3ccc(cc3)S(=O)(=O)C)C
    (F)(F)F; c2cc(c1ccc(S(=O)(C)=O)cc1)ccc2C
    (NC(CC(C)(C)F)C(=O)NC3(CC3)[C@H]=N)C(F)(
    F)F; CC(C)(CC(C(=O)NC1(CC1)C=N)NC(c2ccc(
    cc2)c3ccc(cc3)S(=O)(=O)C)C(F)(F)F)F; CC(
    C)(F)C[CH](N[CH](c1ccc(cc1)c2ccc(cc2)[S]
    (C)(=O)=O)C(F)(F)F)C(=O)NC3(CC3)C=N    		 4-fluoro-N-{1-[(Z)-iminomethyl]cyclopropyl}-N~2~-{(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]ethyl }-L-leucinamide;
    covalently linked Odanacatib
    8988
    7AT
    ZINC000098208569    		 0 C12 H15 N8 O7 P InChI=1S/C12H15N8O7P/c13-
    10-6-7(4-1-16-19-17-4)18-
    20(11(6)15-3-14-10)12-9(2
    2)8(21)5(27-12)2-26-28(23
    ,24)25/h1,3,5,8-9,12,21-2
    2H,2H2,(H2,13,14,15)(H,16
    ,17,19)(H2,23,24,25)/t5-,
    8-,9-,12-/m1/s1;
    WVKQOUHVRYIFOL-JJNLEZRASA-N    		 c1c([nH]nn1)c2c3c(ncnc3n(n2)C4C(C(C(O4)C
    OP(=O)(O)O)O)O)N; O=P(O)(O)OCC4OC(n2nc(c
    1c(ncnc12)N)c3cnnn3)C(O)C4O; c1c([nH]nn1
    )c2c3c(ncnc3n(n2)[C@H]4[C@@H]([C@@H]([C@
    H](O4)COP(=O)(O)O)O)O)N; Nc1ncnc2n(nc(c3
    [nH]nnc3)c12)[CH]4O[CH](CO[P](O)(O)=O)[C
    H](O)[CH]4O; Nc1ncnc2n(nc(c3[nH]nnc3)c12
    )[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C
    @H]4O    		 1-(5-O-phosphono-beta-D-ribofuranosyl)-3-(1H-1,2,3-triazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;
    7-triazolyl-8-aza-7-deazaadenosine
    8989
    7AU
    CHEMBL4080621    		 1 C25 H25 Cl N4 O InChI=1S/C25H25ClN4O/c1-2
    9-24(19-6-8-20(9-7-19)30-
    14-12-27-13-15-30)22(18-4
    -2-17(16-31)3-5-18)23-21(
    26)10-11-28-25(23)29/h2-1
    1,27,31H,12-16H2,1H3;
    LGVBWTYRZTXNEO-UHFFFAOYSA-N    		 Cn1c2nccc(Cl)c2c(c3ccc(CO)cc3)c1c4ccc(cc
    4)N5CCNCC5; Cn1c(c(c2c1nccc2Cl)c3ccc(cc3
    )CO)c4ccc(cc4)N5CCNCC5; C1CNCCN1c2ccc(cc
    2)c4n(C)c3c(c(ccn3)Cl)c4c5ccc(cc5)CO    		 (4-{4-chloro-1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)methanol
    8990
    7AV
    CHEMBL4100485
    ZINC000584905016    		 2 C26 H22 Cl N3 O2 S InChI=1S/C26H22ClN3O2S/c1
    -28-26-29-22(16-33-26)18-
    8-11-23-19(14-18)12-13-30
    (23)25(31)21-4-2-3-5-24(2
    1)32-15-17-6-9-20(27)10-7
    -17/h2-11,14,16H,12-13,15
    H2,1H3,(H,28,29);
    GOAZOFMNXDONAU-UHFFFAOYSA-N    		 CNc1nc(cs1)c2ccc3c(c2)CCN3C(=O)c4ccccc4O
    Cc5ccc(cc5)Cl; CNc1scc(n1)c2ccc3N(CCc3c2
    )C(=O)c4ccccc4OCc5ccc(Cl)cc5; c1c5c(ccc1
    c2csc(n2)NC)N(C(c3ccccc3OCc4ccc(cc4)Cl)=
    O)CC5    		 {2-[(4-chlorophenyl)methoxy]phenyl}{5-[2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydro-1H-indol-1-yl}methanone
    8991
    7AW
    CHEMBL3114717
    ZINC000098208570    		 4 C33 H48 N6 O4 S2 InChI=1S/C33H48N6O4S2/c1-
    7-11-25(37-33(42)43-19-28
    -17-34-21-45-28)14-15-26(
    16-24-12-9-8-10-13-24)35-
    30(40)29(22(2)3)38-32(41)
    39(6)18-27-20-44-31(36-27
    )23(4)5/h8-10,12-13,17,20
    -23,25-26,29H,7,11,14-16,
    18-19H2,1-6H3,(H,35,40)(H
    ,37,42)(H,38,41)/t25-,26+
    ,29-/m0/s1;
    SMWGYCRIYRMWHW-HFASVGIHSA-N    		 CCCC(CCC(Cc1ccccc1)NC(=O)C(C(C)C)NC(=O)N
    (C)Cc2csc(n2)C(C)C)NC(=O)OCc3cncs3; CCC[
    C@@H](CC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(
    =O)N(C)Cc2csc(n2)C(C)C)C(C)C)NC(=O)OCc3s
    cnc3; O=C(OCc1scnc1)NC(CCC)CCC(NC(=O)C(N
    C(=O)N(Cc2nc(sc2)C(C)C)C)C(C)C)Cc3ccccc3
    ; CCC[CH](CC[CH](Cc1ccccc1)NC(=O)[CH](NC
    (=O)N(C)Cc2csc(n2)C(C)C)C(C)C)NC(=O)OCc3
    scnc3; CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O
    )[C@H](C(C)C)NC(=O)N(C)Cc2csc(n2)C(C)C)N
    C(=O)OCc3cncs3    		 N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}octan-2-yl]-L-valinamide
    8992
    7AX
    CHEMBL3983638
    ZINC000584905080    		 2 C23 H17 N3 O4 InChI=1S/C23H17N3O4/c24-1
    5-16-5-6-17-7-8-19(14-18(
    17)13-16)30-21-4-2-1-3-20
    (21)29-12-11-26-10-9-22(2
    7)25-23(26)28/h1-10,13-14
    H,11-12H2,(H,25,27,28);
    KULHKTUYJZTZIY-UHFFFAOYSA-N    		 O=C1NC(=O)N(CCOc2ccccc2Oc3ccc4ccc(cc4c3)
    C#N)C=C1; c2c1ccc(cc1cc(c2)Oc4ccccc4OCCN
    3C=CC(=O)NC3=O)C#N; c1ccc(c(c1)OCCN2C=CC
    (=O)NC2=O)Oc3ccc4ccc(cc4c3)C#N    		 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile;
    JLJ649
    8993
    7AY
    CHEMBL3937452
    ZINC000584905077    		 2 C24 H18 Cl N3 O4 InChI=1S/C24H18ClN3O4/c1-
    15-18-12-16(14-26)6-7-17(
    18)19(25)13-22(15)32-21-5
    -3-2-4-20(21)31-11-10-28-
    9-8-23(29)27-24(28)30/h2-
    9,12-13H,10-11H2,1H3,(H,2
    7,29,30);
    KFUNYNPQHKSQRQ-UHFFFAOYSA-N    		 c2(c1c(cc(cc1)C#N)c(C)c(c2)Oc4ccccc4OCCN
    3C=CC(=O)NC3=O)Cl; Cc1c(Oc2ccccc2OCCN3C=
    CC(=O)NC3=O)cc(Cl)c4ccc(cc14)C#N; Cc1c2c
    c(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)C
    l)C#N    		 5-chloro-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile;
    JLJ651
    8994
    7AZ    		 6 C42 H42 O24 P6 InChI=1S/C42H42O24P6/c43-
    37-19-1-20-8-32(68(52,53)
    54)10-22(38(20)44)3-24-12
    -34(70(58,59)60)14-26(40(
    24)46)5-28-16-36(72(64,65
    )66)18-30(42(28)48)6-29-1
    7-35(71(61,62)63)15-27(41
    (29)47)4-25-13-33(69(55,5
    6)57)11-23(39(25)45)2-21(
    37)9-31(7-19)67(49,50)51/
    h7-18,43-48H,1-6H2,(H2,49
    ,50,51)(H2,52,53,54)(H2,5
    5,56,57)(H2,58,59,60)(H2,
    61,62,63)(H2,64,65,66);
    QYHXEDFDCVRPFA-UHFFFAOYSA-N    		 c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5
    cc(cc(c5O)Cc6cc(cc(c6O)Cc7cc(cc(c7O)C2)P
    (=O)(O)O)P(=O)(O)O)P(=O)(O)O)P(=O)(O)O)P
    (=O)(O)O)O)P(=O)(O)O; Oc1c2Cc3cc(cc(Cc4c
    c(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc1cc(c2
    )[P](O)(O)=O)c7O)[P](O)(O)=O)c6O)[P](O)(
    O)=O)c5O)[P](O)(O)=O)c4O)[P](O)(O)=O)c3O
    )[P](O)(O)=O    		 phosphonato-calix[6]arene
    8995
    7B0
    CHEMBL3977994
    ZINC000147654029    		 2 C6 H15 N3 O4 S InChI=1S/C6H15N3O4S/c7-4-
    2-1-3-5(6(10)11)9-14(8,12
    )13/h5,9H,1-4,7H2,(H,10,1
    1)(H2,8,12,13)/t5-/m0/s1;
    IASBEZUWLDLXMF-YFKPBYRVSA-N    		 C(CCN)CC(C(=O)O)NS(=O)(=O)N; C(CCN)C[C@@
    H](C(=O)O)NS(=O)(=O)N; NCCCC[CH](N[S](N)
    (=O)=O)C(O)=O; NCCCC[C@H](N[S](N)(=O)=O)
    C(O)=O    		 (2~{S})-6-azanyl-2-(sulfamoylamino)hexanoic acid
    8996
    7B1    		 1 C14 H11 N3 O4 S InChI=1S/C14H11N3O4S/c15-
    22(19,20)10-6-7-12-11(8-1
    0)16-14(21-12)17-13(18)9-
    4-2-1-3-5-9/h1-8H,(H2,15,
    19,20)(H,16,17,18);
    UWRXFOQPZCPECA-UHFFFAOYSA-N    		 c1ccc(cc1)C(Nc3oc2ccc(cc2n3)S(N)(=O)=O)=
    O; c1ccc(cc1)C(=O)Nc2nc3cc(ccc3o2)S(=O)(
    =O)N; N[S](=O)(=O)c1ccc2oc(NC(=O)c3ccccc
    3)nc2c1    		 N-(5-sulfamoyl-1,3-benzoxazol-2-yl)benzamide
    8997
    7B2    		 2 C27 H29 Cl N9 O InChI=1S/C27H29ClN9O/c1-1
    3-18-9-29-37-26(23-17(5)3
    4(7)15(3)20(23)12-38)30-3
    1-27(37)24(18)21(35(13)8)
    11-36-10-19-14(2)33(6)16(
    4)22(19)25(28)32-36/h9-10
    ,12H,11H2,1-8H3/q+1;
    NGGFPHTYSIHBDE-UHFFFAOYSA-N    		 Cc1c2cnn3c(c2c(n1C)C[n+]4cc5c(n(c(c5c(n4
    )Cl)C)C)C)nnc3c6c(n(c(c6C=O)C)C)C; Cn1c(
    C)c(C=O)c(c1C)c2nnc3n2ncc4c(C)n(C)c(C[n+
    ]5cc6c(C)n(C)c(C)c6c(Cl)n5)c34
    8998
    7B3    		 0 C10 H13 N3 O InChI=1S/C10H13N3O/c1-6-8
    -5-11-12-10(14-4)9(8)7(2)
    13(6)3/h5H,1-4H3;
    JBVFAOAKSYCBHG-UHFFFAOYSA-N    		 Cc1c2cnnc(c2c(n1C)C)OC; COc1nncc2c(C)n(C
    )c(C)c12    		 4-methoxy-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine
    8999
    7B4
    ZINC000012505260    		 0 C9 H10 Cl N3 InChI=1S/C9H10ClN3/c1-5-7
    -4-11-12-9(10)8(7)6(2)13(
    5)3/h4H,1-3H3;
    RIVWEUYBKRJSIF-UHFFFAOYSA-N    		 Cc1c2cnnc(c2c(n1C)C)Cl; Cn1c(C)c2cnnc(Cl
    )c2c1C    		 4-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine
    9000
    7B5    		 0 C21 H37 O7 P InChI=1S/C21H37O7P/c1-17(
    2)10-8-11-18(3)12-9-13-19
    (4)14-15-27-20(21(22)24-5
    )16-28-29(23,25-6)26-7/h1
    0,12,14,20H,8-9,11,13,15-
    16H2,1-7H3/b18-12+,19-14-
    /t20-/m1/s1;
    KGEZAZGNLOIEBB-KXPRUBRRSA-N    		 COC(=O)[C@@H](CO[P](=O)(OC)OC)OC\C=C(C)/
    CC\C=C(C)\CCC=C(C)C; COC(=O)[CH](CO[P](=
    O)(OC)OC)OCC=C(C)CCC=C(C)CCC=C(C)C; CC(=
    CCCC(=CCCC(=CCOC(COP(=O)(OC)OC)C(=O)OC)C
    )C)C; CC(=CCC/C(=C/CC/C(=C\CO[C@H](COP(=
    O)(OC)OC)C(=O)OC)/C)/C)C    		 methyl (2R)-3-dimethoxyphosphoryloxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate
    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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