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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
    9801
    7YE    		 2 C28 H21 F3 N6 O2 InChI=1S/C28H21F3N6O2/c29
    -28(30,31)27(22-4-1-5-23-
    21(22)3-2-11-33-23)13-24(
    35-36-25(27)38)17-6-8-20(
    9-7-17)34-26(39)37-15-18-
    10-12-32-14-19(18)16-37/h
    1-12,14H,13,15-16H2,(H,34
    ,39)(H,36,38)/t27-/m1/s1;
    KQAUKAZYPSSEKR-HHHXNRCGSA-N    		 c1cc(c2cccnc2c1)C3(CC(=NNC3=O)c4ccc(cc4)
    NC(=O)N5Cc6ccncc6C5)C(F)(F)F; c1cc(c2ccc
    nc2c1)[C@@]3(CC(=NNC3=O)c4ccc(cc4)NC(=O)
    N5Cc6ccncc6C5)C(F)(F)F; FC(F)(F)[C@]1(CC
    (=NNC1=O)c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)c
    5cccc6ncccc56; FC(F)(F)[C]1(CC(=NNC1=O)c
    2ccc(NC(=O)N3Cc4ccncc4C3)cc2)c5cccc6nccc
    c56    		 N-[4-[(5R)-6-oxidanylidene-5-quinolin-5-yl-5-(trifluoromethyl)-1,4-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;
    N-[4-[(5R)-6-oxo-5-quinolin-5-yl-5-(trifluoromethyl)-1,4-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
    9802
    7YF    		 1 C13 H20 N6 O4 InChI=1S/C13H20N6O4/c14-1
    3(15)16-5-1-2-8(7-20)18-1
    1(22)6-17-12(23)9-3-4-10(
    21)19-9/h3-4,7-9H,1-2,5-6
    H2,(H,17,23)(H,18,22)(H,1
    9,21)(H4,14,15,16)/t8-,9+
    /m0/s1;
    WUOPPCVXHFRAOP-DTWKUNHWSA-N    		 NC(=N)NCCC[CH](NC(=O)CNC(=O)[CH]1NC(=O)C
    =C1)C=O; C1=CC(=O)NC1C(=O)NCC(=O)NC(CCCN
    C(=N)N)C=O; [H]/N=C(/N)\NCCC[C@@H](C=O)N
    C(=O)CNC(=O)[C@H]1C=CC(=O)N1; NC(=N)NCCC
    [C@H](NC(=O)CNC(=O)[C@@H]1NC(=O)C=C1)C=O    		 (2R)-N-[2-[[(2S)-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-1,2-dihydropyrrole-2-carboxamide
    9803
    7YG
    CHEMBL2177166
    ZINC000095573432    		 3 C20 H23 N7 O3 S InChI=1S/C20H23N7O3S/c1-2
    7(2)11-10-24-31(29,30)16-
    7-5-14(6-8-16)17-13-23-19
    (21)18(26-17)20(28)25-15-
    4-3-9-22-12-15/h3-9,12-13
    ,24H,10-11H2,1-2H3,(H2,21
    ,23)(H,25,28);
    HULMMZPBCUBDJN-UHFFFAOYSA-N    		 CN(C)CCN[S](=O)(=O)c1ccc(cc1)c2cnc(N)c(n
    2)C(=O)Nc3cccnc3; CN(C)CCNS(=O)(=O)c1ccc
    (cc1)c2cnc(c(n2)C(=O)Nc3cccnc3)N; O=C(c1
    nc(cnc1N)c2ccc(cc2)S(=O)(=O)NCCN(C)C)Nc3
    cccnc3    		 3-AMINO-6-(4-{[2-(DIMETHYLAMINO)ETHYL]SULFAMOYL}PHENYL)-N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE
    9804
    7YH    		 0 C29 H49 Br I N O8 P InChI=1S/C29H48BrINO8P/c1
    -5-6-7-8-9-10-11-12-13-14
    -15-16-28(33)37-22-27(23-
    39-41(35,36)38-18-17-32(2
    ,3)4)40-29(34)24-19-25(30
    )21-26(31)20-24/h19-21,27
    H,5-18,22-23H2,1-4H3/p+1/
    t27-/m1/s1;
    RDKBFTQTYYTUKD-HHHXNRCGSA-O    		 CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[
    N+](C)(C)C)OC(=O)c1cc(cc(c1)I)Br; CCCCCC
    CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C
    )OC(=O)c1cc(cc(c1)I)Br; CCCCCCCCCCCCCC(=
    O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=
    O)c1cc(Br)cc(I)c1; CCCCCCCCCCCCCC(=O)OC[
    C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)c1
    cc(Br)cc(I)c1    		 2-[[(2R)-2-(3-bromanyl-5-iodanyl-phenyl)carbonyloxy-3-tetradecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
    9805
    7YI    		 2 C26 H36 N4 O6 InChI=1S/C26H36N4O6/c31-1
    4-20(13-19-10-11-27-23(19
    )32)28-24(33)21(12-16-6-7
    -16)29-25(34)22(18-8-9-18
    )30-26(35)36-15-17-4-2-1-
    3-5-17/h1-5,16,18-22,31H,
    6-15H2,(H,27,32)(H,28,33)
    (H,29,34)(H,30,35)/t19-,2
    0-,21-,22-/m0/s1;
    BSCNPZMWSUCVAP-CMOCDZPBSA-N    		 OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2C
    C2)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C4CC4;
    O=C(OCc1ccccc1)NC(C1CC1)C(=O)NC(CC1CC1)C
    (=O)NC(CC1CCNC1=O)CO; c1ccc(cc1)COC(=O)N
    C(C2CC2)C(=O)NC(CC3CC3)C(=O)NC(CC4CCNC4=
    O)CO; c1ccc(cc1)COC(=O)N[C@@H](C2CC2)C(=
    O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]4CC
    NC4=O)CO; OC[CH](C[CH]1CCNC1=O)NC(=O)[CH
    ](CC2CC2)NC(=O)[CH](NC(=O)OCc3ccccc3)C4C
    C4    		 benzyl [(1S)-1-cyclopropyl-2-{[(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]amino}-2-oxoethyl]carbamate
    9806
    7YJ    		 1 C22 H23 N5 O3 InChI=1S/C22H23N5O3/c1-13
    (2)20(28)21(29)24-10-14-4
    -3-5-16(8-14)27-22(30)17(
    12-25-27)19-9-15-11-23-7-
    6-18(15)26-19/h3-9,11-13,
    20,26,28,30H,10H2,1-2H3,(
    H,24,29)/t20-/m1/s1;
    HYHVHHKEOHYVCZ-HXUWFJFHSA-N    		 CC(C)C(C(=O)NCc1cccc(c1)n2c(c(cn2)c3cc4c
    nccc4[nH]3)O)O; CC(C)[C@H](C(=O)NCc1cccc
    (c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)O; CC(C
    )[CH](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH
    ]c4ccncc4c3; CC(C)[C@@H](O)C(=O)NCc1cccc
    (c1)n2ncc(c2O)c3[nH]c4ccncc4c3    		 (2R)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-methylbutanamide
    9807
    7YK    		 2 C24 H27 N5 O3 InChI=1S/C24H27N5O3/c1-16
    -12-22(30)29(21-7-10-32-1
    1-8-21)27-23(16)17-2-4-20
    (5-3-17)26-24(31)28-14-18
    -6-9-25-13-19(18)15-28/h2
    -6,9,13,16,21H,7-8,10-12,
    14-15H2,1H3,(H,26,31)/t16
    -/m1/s1;
    YFHOMYWNYOHHDS-MRXNPFEDSA-N    		 CC1CC(=O)N(N=C1c2ccc(cc2)NC(=O)N3Cc4ccnc
    c4C3)C5CCOCC5; C[C@@H]1CC(=O)N(N=C1c2ccc
    (cc2)NC(=O)N3Cc4ccncc4C3)C5CCOCC5; C[C@@
    H]1CC(=O)N(N=C1c2ccc(NC(=O)N3Cc4ccncc4C3
    )cc2)C5CCOCC5; C[CH]1CC(=O)N(N=C1c2ccc(N
    C(=O)N3Cc4ccncc4C3)cc2)C5CCOCC5    		 N-[4-[(4R)-4-methyl-1-(oxan-4-yl)-6-oxidanylidene-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
    9808
    7YL    		 0 C5 H5 N O3 InChI=1S/C5H5NO3/c7-4-2-1
    -3(6-4)5(8)9/h1-3H,(H,6,7
    )(H,8,9)/t3-/m1/s1;
    BAQXAKWDKIIPEC-GSVOUGTGSA-N    		 OC(=O)[C@@H]1NC(=O)C=C1; C1=CC(=O)NC1C(=
    O)O; OC(=O)[CH]1NC(=O)C=C1; C1=CC(=O)N[C
    @H]1C(=O)O    		 (2R)-5-oxidanylidene-1,2-dihydropyrrole-2-carboxylic acid
    9809
    7YM    		 1 C24 H23 N9 O4 InChI=1S/C24H23N9O4/c1-12
    -20(13(2)37-32-12)31-24(3
    6)26-10-14-4-3-5-16(8-14)
    33-22(35)17(11-27-33)21(3
    4)28-15-6-7-18-19(9-15)30
    -23(25)29-18/h3-9,11,35H,
    10H2,1-2H3,(H,28,34)(H3,2
    5,29,30)(H2,26,31,36);
    XUIGQXOFQZKKAN-UHFFFAOYSA-N    		 Cc1c(c(on1)C)NC(=O)NCc2cccc(c2)n3c(c(cn3
    )C(=O)Nc4ccc5c(c4)[nH]c(n5)N)O; Cc1onc(C
    )c1NC(=O)NCc2cccc(c2)n3ncc(C(=O)Nc4ccc5n
    c(N)[nH]c5c4)c3O    		 N-(2-amino-1H-benzimidazol-5-yl)-1-[3-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]methyl]phenyl]-5-hydroxypyrazole-4-carboxamide
    9810
    7YN    		 26 C20 H22 N2 O5 S InChI=1S/C20H22N2O5S/c1-2
    0(2,24)14-10-17(27-11-14)
    28(25,26)22-19(23)21-18-1
    5-7-3-5-12(15)9-13-6-4-8-
    16(13)18/h3,5,9-11,24H,4,
    6-8H2,1-2H3,(H2,21,22,23);
    WBBMLFLTCGFUSC-UHFFFAOYSA-N    		 CC(C)(O)c1coc(c1)[S](=O)(=O)NC(=O)Nc2c3C
    CCc3cc4C=CCc24; CC(C)(c1cc(oc1)S(=O)(=O)
    NC(=O)Nc2c3c(cc4c2CC=C4)CCC3)O    		 1-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5-tetrahydro-s-indacen-4-yl)urea
    9811
    7YO
    CHEMBL1235172
    ZINC000003598262    		 0 C5 H7 N O3 InChI=1S/C5H7NO3/c7-4-2-1
    -3(6-4)5(8)9/h3H,1-2H2,(H
    ,6,7)(H,8,9)/t3-/m1/s1;
    ODHCTXKNWHHXJC-GSVOUGTGSA-N    		 OC(=O)[CH]1CCC(=O)N1; C1CC(=O)N[C@H]1C(=
    O)O; OC(=O)[C@H]1CCC(=O)N1; C1CC(=O)NC1C
    (=O)O    		 (2R)-5-oxidanylidenepyrrolidine-2-carboxylic acid
    9812
    7YP    		 1 C19 H23 N3 O5 InChI=1S/C19H23N3O5/c1-26
    -18(13-4-6-15(23)7-5-13)1
    9(25)22-10-14-3-2-12(9-20
    )8-16(14)27-11-17(21)24/h
    2-8,18,23H,9-11,20H2,1H3,
    (H2,21,24)(H,22,25)/t18-/
    m0/s1;
    ZCVNZLWWFYCDGA-SFHVURJKSA-N    		 COC(c1ccc(cc1)O)C(=O)NCc2ccc(cc2OCC(=O)N
    )CN; CO[CH](C(=O)NCc1ccc(CN)cc1OCC(N)=O)
    c2ccc(O)cc2; CO[C@H](C(=O)NCc1ccc(CN)cc1
    OCC(N)=O)c2ccc(O)cc2; CO[C@@H](c1ccc(cc1
    )O)C(=O)NCc2ccc(cc2OCC(=O)N)CN    		 (2~{S})-~{N}-[[4-(aminomethyl)-2-(2-azanyl-2-oxidanylidene-ethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxy-ethanami de;
    N-[[4-(aminomethyl)-2-(2-amino-2-oxoethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxyacetamide
    9813
    7YQ    		 1 C32 H49 Cl N4 O7 InChI=1S/C32H49ClN4O7/c1-
    20(44-32(2,3)4)27(37-31(4
    2)43-19-22-11-8-12-24(33)
    15-22)30(41)36-26(16-21-9
    -6-5-7-10-21)29(40)35-25(
    18-38)17-23-13-14-34-28(2
    3)39/h8,11-12,15,20-21,23
    ,25-27,38H,5-7,9-10,13-14
    ,16-19H2,1-4H3,(H,34,39)(
    H,35,40)(H,36,41)(H,37,42
    )/t20-,23+,25+,26+,27+/m1
    /s1;
    NMIBOPATDHUKKK-BFDHNVDPSA-N    		 C[C@H]([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=
    O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3c
    ccc(c3)Cl)OC(C)(C)C; C[C@@H](OC(C)(C)C)[
    C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)N[C@@H](C
    C2CCCCC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O;
    CC(C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2
    =O)CO)NC(=O)OCc3cccc(c3)Cl)OC(C)(C)C; C[
    CH](OC(C)(C)C)[CH](NC(=O)OCc1cccc(Cl)c1)
    C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CO)C[CH]
    3CCNC3=O; CC(C)(C)OC(C)C(NC(=O)OCc1cccc(
    Cl)c1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1
    =O)CO    		 O-tert-butyl-N-{[(3-chlorophenyl)methoxy]carbonyl}-L-threonyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
    9814
    7YR    		 1 C19 H28 N8 O6 InChI=1S/C19H28N8O6/c20-1
    9(21)22-9-1-2-13(18(31)24
    -11-3-5-12(6-4-11)27(32)3
    3)26-16(29)10-23-17(30)14
    -7-8-15(28)25-14/h3-6,13-
    14,32-33H,1-2,7-10H2,(H,2
    3,30)(H,24,31)(H,25,28)(H
    ,26,29)(H4,20,21,22)/t13-
    ,14+/m0/s1;
    SMBOPPKPUARFHS-UONOGXRCSA-N    		 NC(=N)NCCC[C@H](NC(=O)CNC(=O)[C@H]1CCC(=
    O)N1)C(=O)Nc2ccc(cc2)N(O)O; NC(=N)NCCC[C
    H](NC(=O)CNC(=O)[CH]1CCC(=O)N1)C(=O)Nc2c
    cc(cc2)N(O)O; c1cc(ccc1NC(=O)C(CCCNC(=N)
    N)NC(=O)CNC(=O)C2CCC(=O)N2)N(O)O; [H]/N=
    C(\N)/NCCC[C@@H](C(=O)Nc1ccc(cc1)N(O)O)N
    C(=O)CNC(=O)[C@H]2CCC(=O)N2    		 (2R)-N-[2-[[(2S)-1-[[4-[bis(oxidanyl)amino]phenyl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-pyrrolidine-2-carboxamide
    9815
    7YS    		 6 C21 H22 Cl F N6 O3 InChI=1S/C21H22ClFN6O3/c1
    -10-16-14-8-25-19(24)20(2
    6-14)32-11(2)17-12(4-5-13
    (23)18(17)22)21(31)28(3)9
    -15(16)29(27-10)6-7-30/h4
    -5,8,11,30H,6-7,9H2,1-3H3
    ,(H2,24,25)/t11-/m1/s1;
    VFRJEYJOQSRCNK-LLVKDONJSA-N    		 Cc1c-2c(n(n1)CCO)CN(C(=O)c3ccc(c(c3C(Oc4
    c(ncc2n4)N)C)Cl)F)C; Cc1c-2c(n(n1)CCO)CN
    (C(=O)c3ccc(c(c3[C@H](Oc4c(ncc2n4)N)C)Cl
    )F)C; C[CH]1Oc2nc(cnc2N)c3c(C)nn(CCO)c3C
    N(C)C(=O)c4ccc(F)c(Cl)c14; C[C@H]1Oc2nc(
    cnc2N)c3c(C)nn(CCO)c3CN(C)C(=O)c4ccc(F)c
    (Cl)c14; n2cc3c1c(nn(CCO)c1CN(C)C(c4c(C(
    Oc(c2N)n3)C)c(c(cc4)F)Cl)=O)C    		 (10R)-7-amino-11-chloro-12-fluoro-1-(2-hydroxyethyl)-3,10,16-trimethyl-16,17-dihydro-1H-8,4-(azeno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one
    9816
    7YT    		 2 C20 H21 N5 O2 InChI=1S/C20H21N5O2/c1-13
    -10-18(26)24(2)23-19(13)1
    4-5-7-16(8-6-14)22-20(27)
    25-11-15-4-3-9-21-17(15)1
    2-25/h3-9,13H,10-12H2,1-2
    H3,(H,22,27)/t13-/m1/s1;
    IJKUAZSSMFHECB-CYBMUJFWSA-N    		 C[C@@H]1CC(=O)N(C)N=C1c2ccc(NC(=O)N3Cc4c
    ccnc4C3)cc2; C[C@@H]1CC(=O)N(N=C1c2ccc(c
    c2)NC(=O)N3Cc4cccnc4C3)C; CC1CC(=O)N(N=C
    1c2ccc(cc2)NC(=O)N3Cc4cccnc4C3)C; C[CH]1
    CC(=O)N(C)N=C1c2ccc(NC(=O)N3Cc4cccnc4C3)
    cc2    		 N-[4-[(4R)-1,4-dimethyl-6-oxidanylidene-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide;
    N-[4-[(4R)-1,4-Dimethyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
    9817
    7YU
    CHEMBL1241093
    ZINC000072170367    		 2 C35 H29 N5 O8 S InChI=1S/C35H29N5O8S/c1-4
    7-25-10-19-14(7-23(25)41)
    6-20(36-19)33(45)40-13-15
    -12-35(15)18-9-21(37-28(1
    8)24(42)11-26(35)40)32(44
    )39-5-4-16-17-8-22(34(46)
    49-3)38-27(17)31(48-2)30(
    43)29(16)39/h6-11,15,36-3
    8,41,43H,4-5,12-13H2,1-3H
    3/t15-,35-/m1/s1;
    CMFSXTISUXTEGX-QXPWRNTLSA-N    		 COc1cc2[nH]c(cc2cc1O)C(=O)N3C[CH]4C[C]45
    C3=CC(=O)c6[nH]c(cc56)C(=O)N7CCc8c9cc([n
    H]c9c(OC)c(O)c78)C(=O)SC; COc1cc2c(cc1O)
    cc([nH]2)C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)
    c6c5cc([nH]6)C(=O)N7CCc8c7c(c(c9c8cc([nH
    ]9)C(=O)SC)OC)O; COc1cc2[nH]c(cc2cc1O)C(
    =O)N3C[C@H]4C[C@@]45C3=CC(=O)c6[nH]c(cc5
    6)C(=O)N7CCc8c9cc([nH]c9c(OC)c(O)c78)C(=
    O)SC; COc1cc2c(cc1O)cc([nH]2)C(=O)N3CC4C
    C45C3=CC(=O)c6c5cc([nH]6)C(=O)N7CCc8c7c(
    c(c9c8cc([nH]9)C(=O)SC)OC)O    		 (+)-Yatakemycin
    9818
    7YV    		 24 C17 H23 N O InChI=1S/C17H23NO/c1-10-6
    -11(2)16(12(3)7-10)18-17(
    19)15-9-13-4-5-14(15)8-13
    /h6-7,13-15H,4-5,8-9H2,1-
    3H3,(H,18,19)/t13-,14+,15
    +/m1/s1;
    SIQGKPGBLYKQBB-ILXRZTDVSA-N    		 Cc1cc(c(c(c1)C)NC(=O)[C@H]2C[C@@H]3CC[C@
    H]2C3)C; Cc1cc(C)c(NC(=O)[C@H]2C[C@@H]3C
    C[C@H]2C3)c(C)c1; Cc1cc(c(c(c1)C)NC(=O)C
    2CC3CCC2C3)C; Cc1cc(C)c(NC(=O)[CH]2C[CH]
    3CC[CH]2C3)c(C)c1    		 (1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamid
    9819
    7YW    		 1 C29 H45 Cl N4 O7 InChI=1S/C29H45ClN4O7/c1-
    17(2)12-23(26(37)32-22(15
    -35)14-20-10-11-31-25(20)
    36)33-27(38)24(18(3)41-29
    (4,5)6)34-28(39)40-16-19-
    8-7-9-21(30)13-19/h7-9,13
    ,17-18,20,22-24,35H,10-12
    ,14-16H2,1-6H3,(H,31,36)(
    H,32,37)(H,33,38)(H,34,39
    )/t18-,20+,22+,23+,24+/m1
    /s1;
    NCUGWYVGOAXURU-PQSFEVJCSA-N    		 CC(C)(C)OC(C)C(NC(=O)OCc1cccc(Cl)c1)C(=O
    )NC(CC(C)C)C(=O)NC(CC1CCNC1=O)CO; C[C@H]
    ([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]
    (C[C@@H]1CCNC1=O)CO)NC(=O)OCc2cccc(c2)Cl
    )OC(C)(C)C; CC(C)C[C@H](NC(=O)[C@@H](NC(
    =O)OCc1cccc(Cl)c1)[C@@H](C)OC(C)(C)C)C(=
    O)N[C@H](CO)C[C@@H]2CCNC2=O; CC(C)CC(C(=
    O)NC(CC1CCNC1=O)CO)NC(=O)C(C(C)OC(C)(C)C
    )NC(=O)OCc2cccc(c2)Cl; CC(C)C[CH](NC(=O)
    [CH](NC(=O)OCc1cccc(Cl)c1)[CH](C)OC(C)(C
    )C)C(=O)N[CH](CO)C[CH]2CCNC2=O    		 O-tert-butyl-N-{[(3-chlorophenyl)methoxy]carbonyl}-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
    9820
    7YX    		 4 C24 H27 N5 O2 InChI=1S/C24H27N5O2/c1-16
    -12-22(30)29(21-4-2-3-5-2
    1)27-23(16)17-6-8-20(9-7-
    17)26-24(31)28-14-18-10-1
    1-25-13-19(18)15-28/h6-11
    ,13,16,21H,2-5,12,14-15H2
    ,1H3,(H,26,31)/t16-/m1/s1;
    NMKKGESQLXZFPK-MRXNPFEDSA-N    		 CC1CC(=O)N(N=C1c2ccc(cc2)NC(=O)N3Cc4ccnc
    c4C3)C5CCCC5; C[C@@H]1CC(=O)N(N=C1c2ccc(
    cc2)NC(=O)N3Cc4ccncc4C3)C5CCCC5; C[CH]1C
    C(=O)N(N=C1c2ccc(NC(=O)N3Cc4ccncc4C3)cc2
    )C5CCCC5; C[C@@H]1CC(=O)N(N=C1c2ccc(NC(=
    O)N3Cc4ccncc4C3)cc2)C5CCCC5    		 N-[4-[(4R)-1-cyclopentyl-4-methyl-6-oxidanylidene-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
    9821
    7YY
    CHEMBL5183847    		 38 C22 H17 Cl F3 N9 O2 InChI=1S/C22H17ClF3N9O2/c
    1-32-7-12-4-18(13(23)5-17
    (12)30-32)28-20-29-21(36)
    35(9-19-27-10-33(2)31-19)
    22(37)34(20)8-11-3-15(25)
    16(26)6-14(11)24/h3-7,10H
    ,8-9H2,1-2H3,(H,28,29,36);
    QMPBBNUOBOFBFS-UHFFFAOYSA-N    		 Cn1cnc(CN2C(=O)N=C(Nc3cc4cn(C)nc4cc3Cl)N
    (Cc5cc(F)c(F)cc5F)C2=O)n1; Cn1cc2cc(c(cc
    2n1)Cl)NC3=NC(=O)N(C(=O)N3Cc4cc(c(cc4F)F
    )F)Cc5ncn(n5)C    		 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
    9822
    7YZ    		 1 C29 H43 Cl N4 O6 InChI=1S/C29H43ClN4O6/c1-
    18(2)25(34-29(39)40-17-20
    -9-6-10-22(30)13-20)28(38
    )33-24(14-19-7-4-3-5-8-19
    )27(37)32-23(16-35)15-21-
    11-12-31-26(21)36/h6,9-10
    ,13,18-19,21,23-25,35H,3-
    5,7-8,11-12,14-17H2,1-2H3
    ,(H,31,36)(H,32,37)(H,33,
    38)(H,34,39)/t21-,23-,24-
    ,25-/m0/s1;
    KPOIPVBFQVQSRG-LFBFJMOVSA-N    		 CC(C)C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC
    2=O)CO)NC(=O)OCc3cccc(c3)Cl; CC(C)[C@H](
    NC(=O)OCc1cccc(Cl)c1)C(=O)N[C@@H](CC2CCC
    CC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O; CC(C
    )C(NC(=O)OCc1cccc(Cl)c1)C(=O)NC(CC1CCCCC
    1)C(=O)NC(CC1CCNC1=O)CO; CC(C)[CH](NC(=O
    )OCc1cccc(Cl)c1)C(=O)N[CH](CC2CCCCC2)C(=
    O)N[CH](CO)C[CH]3CCNC3=O; CC(C)[C@@H](C(
    =O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H
    ]2CCNC2=O)CO)NC(=O)OCc3cccc(c3)Cl    		 N-{[(3-chlorophenyl)methoxy]carbonyl}-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
    9823
    7Z0
    CHEMBL4080860    		 1 C21 H13 Br F2 N4 O3 S InChI=1S/C21H13BrF2N4O3S/
    c1-31-21-16-9-12(11-25-20
    (16)26-27-21)5-6-15-17(23
    )7-8-18(19(15)24)28-32(29
    ,30)14-4-2-3-13(22)10-14/
    h2-4,7-11,28H,1H3,(H,25,2
    6,27);
    PJGQKTLXZJMPIM-UHFFFAOYSA-N    		 COc1n[nH]c2ncc(cc12)C#Cc3c(F)ccc(N[S](=O
    )(=O)c4cccc(Br)c4)c3F; COc1c2cc(cnc2[nH]
    n1)C#Cc3c(ccc(c3F)NS(=O)(=O)c4cccc(c4)Br
    )F    		 N-[2,4-bis(fluoranyl)-3-[2-(3-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]phenyl]-3-bromanyl-benzenesulfonamide
    9824
    7Z1    		 1 C29 H29 F N4 O2 InChI=1S/C29H29FN4O2/c1-2
    -36-22-11-13-25(30)24(18-
    22)27(33-21-10-12-23-20(1
    7-21)14-15-32-28(23)31)29
    (35)34-16-6-9-26(34)19-7-
    4-3-5-8-19/h3-5,7-8,10-15
    ,17-18,26-27,33H,2,6,9,16
    H2,1H3,(H2,31,32)/t26-,27
    -/m1/s1;
    KYHMCMPFXIGNJI-KAYWLYCHSA-N    		 CCOc1ccc(F)c(c1)[C@@H](Nc2ccc3c(N)nccc3c
    2)C(=O)N4CCC[C@@H]4c5ccccc5; CCOc1ccc(c(
    c1)C(C(=O)N2CCCC2c3ccccc3)Nc4ccc5c(c4)cc
    nc5N)F; CCOc1ccc(F)c(c1)[CH](Nc2ccc3c(N)
    nccc3c2)C(=O)N4CCC[CH]4c5ccccc5; CCOc1cc
    c(c(c1)[C@H](C(=O)N2CCC[C@@H]2c3ccccc3)N
    c4ccc5c(c4)ccnc5N)F    		 (2~{R})-2-[(1-azanylisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluoranyl-phenyl)-1-[(2~{R})-2-phenylpyrrolidin-1-yl]ethanone;
    2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone
    9825
    7Z2    		 4 C31 H31 N7 O2 InChI=1S/C31H31N7O2/c32-1
    3-1-2-16-38-30(39)27(25-5
    -3-7-28-26(25)6-4-14-34-2
    8)17-29(36-38)21-8-10-24(
    11-9-21)35-31(40)37-19-22
    -12-15-33-18-23(22)20-37/
    h3-12,14-15,18,27H,1-2,13
    ,16-17,19-20,32H2,(H,35,4
    0)/t27-/m1/s1;
    NJFRNKQNKJTDFZ-HHHXNRCGSA-N    		 c1cc(c2cccnc2c1)C3CC(=NN(C3=O)CCCCN)c4cc
    c(cc4)NC(=O)N5Cc6ccncc6C5; NCCCCN1N=C(C[
    CH](C1=O)c2cccc3ncccc23)c4ccc(NC(=O)N5Cc
    6ccncc6C5)cc4; NCCCCN1N=C(C[C@@H](C1=O)c
    2cccc3ncccc23)c4ccc(NC(=O)N5Cc6ccncc6C5)
    cc4; c1cc(c2cccnc2c1)[C@H]3CC(=NN(C3=O)C
    CCCN)c4ccc(cc4)NC(=O)N5Cc6ccncc6C5    		 N-[4-[(5R)-1-(4-azanylbutyl)-6-oxidanylidene-5-quinolin-5-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
    9826
    7Z3
    ZINC000004271686    		 1 C11 H16 N2 InChI=1S/C11H16N2/c12-9-1
    0-4-3-5-11(8-10)13-6-1-2-
    7-13/h3-5,8H,1-2,6-7,9,12
    H2;
    BXTWTBYGOKOWQX-UHFFFAOYSA-N    		 c1cc(cc(c1)N2CCCC2)CN; c1ccc(cc1CN)N2CCC
    C2; NCc1cccc(c1)N2CCCC2    		 1-(3-PYRROLIDIN-1-YLPHENYL)METHANAMINE;
    CC38513
    9827
    7Z4    		 1 C26 H20 N6 O4 InChI=1S/C26H20N6O4/c33-2
    3-21-12-19(10-9-17(21)14-
    27-23)30-24(34)22-15-29-3
    2(25(22)35)20-8-4-5-16(11
    -20)13-28-26(36)31-18-6-2
    -1-3-7-18/h1-12,14-15,35H
    ,13H2,(H,30,34)(H2,28,31,
    36);
    UBLPJURRUDREKS-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)C(
    =O)Nc4ccc5c(c4)C(=O)N=C5)O; Oc1n(ncc1C(=
    O)Nc2ccc3C=NC(=O)c3c2)c4cccc(CNC(=O)Nc5c
    cccc5)c4; n3(c(c(C(=O)Nc2cc1C(=O)N=Cc1cc
    2)cn3)O)c5cc(CNC(Nc4ccccc4)=O)ccc5    		 5-hydroxy-N-(1-oxo-1H-isoindol-6-yl)-1-(3-{[(phenylcarbamoyl)amino]methyl}phenyl)-1H-pyrazole-4-carboxamide
    9828
    7Z5
    CHEMBL1084927
    ZINC000049035074    		 1 C17 H19 N3 O3 InChI=1S/C17H19N3O3/c1-3-
    16(21)19-15-7-6-13(9-14(1
    5)17(22)23)20(2)11-12-5-4
    -8-18-10-12/h4-10H,3,11H2
    ,1-2H3,(H,19,21)(H,22,23);
    GXDVHWJUYDHZKB-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(cc1C(O)=O)N(C)Cc2cccnc2; C
    CC(=O)Nc1ccc(cc1C(=O)O)N(C)Cc2cccnc2    		 5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid
    9829
    7Z6
    CHEMBL4077392    		 1 C18 H15 Cl N6 O InChI=1S/C18H15ClN6O/c19-
    14-10-22-18(21-9-11-2-1-5
    -20-8-11)25-17(14)23-13-3
    -4-15-12(6-13)7-16(26)24-
    15/h1-6,8,10H,7,9H2,(H,24
    ,26)(H2,21,22,23,25);
    MUSYPBPUEKXCSS-UHFFFAOYSA-N    		 Clc1cnc(NCc2cccnc2)nc1Nc3ccc4NC(=O)Cc4c3
    ; c1cc(cnc1)CNc2ncc(c(n2)Nc3ccc4c(c3)CC(
    =O)N4)Cl    		 5-[[5-chloranyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one
    9830
    7Z7    		 1 C20 H19 N5 O4 InChI=1S/C20H19N5O4/c26-1
    1-18(27)19(28)22-8-12-2-1
    -3-14(6-12)25-20(29)15(10
    -23-25)17-7-13-9-21-5-4-1
    6(13)24-17/h1-7,9-10,18,2
    4,26-27,29H,8,11H2,(H,22,
    28)/t18-/m0/s1;
    RWODSWBBNXCAKK-SFHVURJKSA-N    		 c1cc(cc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)
    CNC(=O)[C@H](CO)O; OC[CH](O)C(=O)NCc1ccc
    c(c1)n2ncc(c2O)c3[nH]c4ccncc4c3; c1cc(cc
    (c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)CNC(=O)
    C(CO)O; OC[C@H](O)C(=O)NCc1cccc(c1)n2ncc
    (c2O)c3[nH]c4ccncc4c3    		 (2S)-2,3-dihydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide
    9831
    7Z8
    ZINC000071788570    		 1 C16 H33 N O6 InChI=1S/C16H33NO6/c1-3-4
    -5-6-7-8-9-14(21)17(2)10-
    12(19)15(22)16(23)13(20)1
    1-18/h12-13,15-16,18-20,2
    2-23H,3-11H2,1-2H3/t12-,1
    3+,15+,16+/m0/s1;
    GCRLIVCNZWDCDE-SJXGUFTOSA-N    		 CCCCCCCCC(=O)N(C)CC(C(C(C(CO)O)O)O)O; CC
    CCCCCCC(=O)N(C)C[C@@H]([C@H]([C@@H]([C@@
    H](CO)O)O)O)O; CCCCCCCCC(=O)N(C)C[C@H](O
    )[C@@H](O)[C@H](O)[C@H](O)CO; CCCCCCCCC(
    =O)N(C)C[CH](O)[CH](O)[CH](O)[CH](O)CO    		 N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexyl]nonanamide;
    MEGA-9
    9832
    7Z9
    CHEMBL320775
    DB12912
    ZINC000000008107    		 2 C14 H12 N4 O S InChI=1S/C14H12N4OS/c1-8-
    2-3-10-11(13(19)18-14(15)
    17-10)12(8)20-9-4-6-16-7-
    5-9/h2-7H,1H3,(H3,15,17,1
    8,19);
    XHWRWCSCBDLOLM-UHFFFAOYSA-N    		 Cc1ccc2N=C(N)NC(=O)c2c1Sc3ccncc3; Cc1ccc
    2c(c1Sc3ccncc3)C(=O)NC(=N2)N    		 2-azanyl-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one;
    Nolatrexed;
    2-Amino-6-methyl-5-(4-pyridylthio)-1H-quinazolin-4-one
    9833
    7ZA
    ZINC000035822163    		 1 C32 H36 N4 O3 InChI=1S/C32H36N4O3/c1-4-
    38-29-20-24(12-15-28(29)3
    9-21(2)3)30(35-25-13-14-2
    6-23(19-25)16-17-34-31(26
    )33)32(37)36-18-8-11-27(3
    6)22-9-6-5-7-10-22/h5-7,9
    -10,12-17,19-21,27,30,35H
    ,4,8,11,18H2,1-3H3,(H2,33
    ,34)/t27-,30-/m1/s1;
    ICHSQGVMXMADMI-POURPWNDSA-N    		 CCOc1cc(ccc1OC(C)C)C(C(=O)N2CCCC2c3ccccc
    3)Nc4ccc5c(c4)ccnc5N; CCOc1cc(ccc1OC(C)C
    )[C@H](C(=O)N2CCC[C@@H]2c3ccccc3)Nc4ccc5
    c(c4)ccnc5N; CCOc1cc(ccc1OC(C)C)[CH](Nc2
    ccc3c(N)nccc3c2)C(=O)N4CCC[CH]4c5ccccc5;
    CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3c(N)nc
    cc3c2)C(=O)N4CCC[C@@H]4c5ccccc5    		 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone
    9834
    7ZB
    CHEMBL5081513    		 2 C26 H27 Br N6 InChI=1S/C26H27BrN6/c1-17
    -13-18(2)15-21(14-17)31-2
    6-29-12-9-23(32-26)25-24(
    19-3-5-20(27)6-4-19)30-16
    -33(25)22-7-10-28-11-8-22
    /h3-6,9,12-16,22,28H,7-8,
    10-11H2,1-2H3,(H,29,31,32
    );
    HBUQVVXVMAKZEI-UHFFFAOYSA-N    		 Cc1cc(cc(C)c1)Nc1nccc(n1)c1c(ncn1C1CCNCC
    1)c1ccc(Br)cc1; Cc1cc(cc(c1)Nc2nccc(n2)c
    3c(ncn3C4CCNCC4)c5ccc(cc5)Br)C; Cc1cc(C)
    cc(Nc2nccc(n2)c3n(cnc3c4ccc(Br)cc4)C5CCN
    CC5)c1    		 4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
    9835
    7ZC
    CHEMBL3769622
    ZINC000000057161    		 10 C12 H16 N2 O InChI=1S/C12H16N2O/c1-14(
    2)8-9-7-13-12-5-4-10(15-3
    )6-11(9)12/h4-7,13H,8H2,1
    -3H3;
    GOERTRUXQHDLHC-UHFFFAOYSA-N    		 CN(C)Cc1c[nH]c2c1cc(cc2)OC; COc1ccc2[nH]
    cc(CN(C)C)c2c1    		 1-(5-methoxy-1H-indol-3-yl)-N,N-dimethyl-methanamine
    9836
    7ZD    		 1 C26 H23 N5 O3 InChI=1S/C26H23N5O3/c32-2
    4(12-17-5-2-1-3-6-17)25(3
    3)28-14-18-7-4-8-20(11-18
    )31-26(34)21(16-29-31)23-
    13-19-15-27-10-9-22(19)30
    -23/h1-11,13,15-16,24,30,
    32,34H,12,14H2,(H,28,33)/
    t24-/m0/s1;
    DVKKUFFDFYCKKJ-DEOSSOPVSA-N    		 c1ccc(cc1)CC(C(=O)NCc2cccc(c2)n3c(c(cn3)
    c4cc5cnccc5[nH]4)O)O; O[CH](Cc1ccccc1)C(
    =O)NCc2cccc(c2)n3ncc(c3O)c4[nH]c5ccncc5c
    4; O[C@@H](Cc1ccccc1)C(=O)NCc2cccc(c2)n3
    ncc(c3O)c4[nH]c5ccncc5c4; c1ccc(cc1)C[C@
    @H](C(=O)NCc2cccc(c2)n3c(c(cn3)c4cc5cncc
    c5[nH]4)O)O    		 (2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylpropanamide
    9837
    7ZE
    CHEMBL164449
    ZINC000000331720    		 1 C9 H6 N2 O2 InChI=1S/C9H6N2O2/c12-11(
    13)9-5-1-4-8-7(9)3-2-6-10
    -8/h1-6H;
    NDDZXHOCOKCNBM-UHFFFAOYSA-N    		 c1cc2c(cccn2)c(c1)[N+](=O)[O-]; [O-][N+]
    (=O)c1cccc2ncccc12    		 5-nitroquinoline
    9838
    7ZF
    CHEMBL13589
    ZINC000000000907    		 1 C9 H9 N5 InChI=1S/C9H9N5/c10-8-11-
    6-12-9(14-8)13-7-4-2-1-3-
    5-7/h1-6H,(H3,10,11,12,13
    ,14);
    YMFGJWGABDOFID-UHFFFAOYSA-N    		 Nc1ncnc(Nc2ccccc2)n1; c1ccc(cc1)Nc2ncnc(
    n2)N    		 N-phenyl-1,3,5-triazine-2,4-diamine
    9839
    7ZG    		 1 C15 H13 Cl N4 O InChI=1S/C15H13ClN4O/c16-
    10-3-1-2-9(6-10)7-14(21)1
    8-11-4-5-12-13(8-11)20-15
    (17)19-12/h1-6,8H,7H2,(H,
    18,21)(H3,17,19,20);
    HFZZWILRMJMUJK-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)CC(=O)Nc2ccc3c(c2)[nH]c(n3
    )N; Nc1[nH]c2cc(NC(=O)Cc3cccc(Cl)c3)ccc2
    n1    		 N-(2-amino-1H-benzimidazol-5-yl)-2-(3-chlorophenyl)acetamide
    9840
    7ZH
    CHEMBL5170047    		 4 C28 H34 N10 O7 InChI=1S/C28H34N10O7/c1-4
    4-26(42)15-8-14-4-5-16(10
    -17(14)18(39)9-15)37-28(4
    3)32-7-3-2-6-31-27(30)33-
    11-19-21(40)22(41)25(45-1
    9)38-13-36-20-23(29)34-12
    -35-24(20)38/h4-5,8-10,12
    -13,19,21-22,25,39-41H,2-
    3,6-7,11H2,1H3,(H2,29,34,
    35)(H3,30,31,33)(H2,32,37
    ,43)/t19-,21-,22-,25-/m1/
    s1;
    AUWUXQSTBMRGEC-PTGPVQHPSA-N    		 [H]/N=C(/NCCCCNC(=O)Nc1ccc2cc(cc(c2c1)O)
    C(=O)OC)\NC[C@@H]3[C@H]([C@H]([C@@H](O3)
    n4cnc5c4ncnc5N)O)O; COC(=O)c1cc(O)c2cc(N
    C(=O)NCCCCNC(=N)NC[CH]3O[CH]([CH](O)[CH]
    3O)n4cnc5c(N)ncnc45)ccc2c1; COC(=O)c1cc(
    O)c2cc(NC(=O)NCCCCNC(=N)NC[C@H]3O[C@H]([
    C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)ccc2c1;
    COC(=O)c1cc2ccc(cc2c(c1)O)NC(=O)NCCCCNC
    (=N)NCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O    		 methyl 6-[4-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
    9841
    7ZJ    		 1 C18 H20 N6 O4 S InChI=1S/C18H20N6O4S/c1-2
    9(27,28)24(10-16(19)25)13
    -4-2-3-11(7-13)8-17(26)21
    -12-5-6-14-15(9-12)23-18(
    20)22-14/h2-7,9H,8,10H2,1
    H3,(H2,19,25)(H,21,26)(H3
    ,20,22,23);
    HJSXBGSJJLBQNX-UHFFFAOYSA-N    		 C[S](=O)(=O)N(CC(N)=O)c1cccc(CC(=O)Nc2cc
    c3nc(N)[nH]c3c2)c1; CS(=O)(=O)N(CC(=O)N)
    c1cccc(c1)CC(=O)Nc2ccc3c(c2)[nH]c(n3)N    		 N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]phenyl]acetamide
    9842
    7ZK
    CHEMBL5082969    		 1 C27 H29 I N6 O InChI=1S/C27H29IN6O/c1-18
    -13-19(2)15-23(14-18)35-2
    7-30-10-7-24(32-27)26-25(
    20-3-5-21(28)6-4-20)31-17
    -34(26)22-8-11-33(16-22)1
    2-9-29/h3-7,10,13-15,17,2
    2H,8-9,11-12,16,29H2,1-2H
    3/t22-/m1/s1;
    FUMVZWZADKRAGU-JOCHJYFZSA-N    		 Cc1cc(cc(c1)Oc2nccc(n2)c3c(ncn3C4CCN(C4)
    CCN)c5ccc(cc5)I)C; Cc1cc(C)cc(Oc2nccc(n2
    )c3n(cnc3c4ccc(I)cc4)[CH]5CCN(CCN)C5)c1;
    NCCN1CCC(C1)n1cnc(c2ccc(I)cc2)c1c1ccnc(
    Oc2cc(C)cc(C)c2)n1; Cc1cc(C)cc(Oc2nccc(n
    2)c3n(cnc3c4ccc(I)cc4)[C@@H]5CCN(CCN)C5)
    c1; Cc1cc(cc(c1)Oc2nccc(n2)c3c(ncn3[C@@H
    ]4CCN(C4)CCN)c5ccc(cc5)I)C    		 2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine
    9843
    7ZL
    CHEMBL4069971    		 1 C10 H9 Cl N4 InChI=1S/C10H9ClN4/c11-8-
    6-13-10(12)15-9(8)14-7-4-
    2-1-3-5-7/h1-6H,(H3,12,13
    ,14,15);
    FRISIUXBSNAYFR-UHFFFAOYSA-N    		 c1ccc(cc1)Nc2c(cnc(n2)N)Cl; Nc1ncc(Cl)c(
    Nc2ccccc2)n1    		 5-chloro-N4-phenylpyrimidine-2,4-diamine
    9844
    7ZM    		 1 C15 H13 N5 O2 InChI=1S/C15H13N5O2/c16-1
    3-7-6-10(8-17-13)19-14(21
    )12-9-18-20(15(12)22)11-4
    -2-1-3-5-11/h1-9,22H,(H2,
    16,17)(H,19,21);
    XRMPIZHDSBHDCD-UHFFFAOYSA-N    		 Nc1ccc(NC(=O)c2cnn(c2O)c3ccccc3)cn1; c1c
    cc(cc1)n2c(c(cn2)C(=O)Nc3ccc(nc3)N)O    		 N-(6-aminopyridin-3-yl)-5-hydroxy-1-phenylpyrazole-4-carboxamide
    9845
    7ZN    		 1 C23 H26 N4 O4 S InChI=1S/C23H26N4O4S/c28-
    22(29)20-7-2-1-4-17(20)8-
    9-27-21(24-25-23(27)32)18
    -5-3-6-19(16-18)31-15-12-
    26-10-13-30-14-11-26/h1-7
    ,16H,8-15H2,(H,25,32)(H,2
    8,29);
    ZBUBAKYGXCFNIB-UHFFFAOYSA-N    		 OC(=O)c1ccccc1CCN2C(=S)NN=C2c3cccc(OCCN4
    CCOCC4)c3; c1ccc(c(c1)CCN2C(=NNC2=S)c3cc
    cc(c3)OCCN4CCOCC4)C(=O)O    		 2-[2-[3-[3-(2-morpholin-4-ylethoxy)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid;
    2-[2-[3-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid
    9846
    7ZO
    CHEMBL4090952    		 1 C12 H9 Cl N4 O InChI=1S/C12H9ClN4O/c13-9
    -5-14-6-15-12(9)16-8-1-2-
    10-7(3-8)4-11(18)17-10/h1
    -3,5-6H,4H2,(H,17,18)(H,1
    4,15,16);
    XGLOINXVRYWOSM-UHFFFAOYSA-N    		 Clc1cncnc1Nc2ccc3NC(=O)Cc3c2; c1cc2c(cc1
    Nc3c(cncn3)Cl)CC(=O)N2    		 5-[(5-chloranylpyrimidin-4-yl)amino]-1,3-dihydroindol-2-one
    9847
    7ZP    		 1 C24 H18 F2 N6 O2 InChI=1S/C24H18F2N6O2/c25
    -18-5-2-6-19(26)22(18)31-
    24(34)28-11-14-3-1-4-16(9
    -14)32-23(33)17(13-29-32)
    21-10-15-12-27-8-7-20(15)
    30-21/h1-10,12-13,30,33H,
    11H2,(H2,28,31,34);
    BWWQOZHMBUJBOQ-UHFFFAOYSA-N    		 c1cc(cc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)
    CNC(=O)Nc5c(cccc5F)F; Oc1n(ncc1c2[nH]c3c
    cncc3c2)c4cccc(CNC(=O)Nc5c(F)cccc5F)c4    		 1-(2,6-difluorophenyl)-3-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]urea
    9848
    7ZQ
    CHEMBL3633720
    ZINC000003429078    		 4 C17 H17 Cl N2 O2 InChI=1S/C17H17ClN2O2/c1-
    12(13-6-3-2-4-7-13)20-16(
    21)11-19-17(22)14-8-5-9-1
    5(18)10-14/h2-10,12H,11H2
    ,1H3,(H,19,22)(H,20,21)/t
    12-/m0/s1;
    MWDVCHRYCKXEBY-LBPRGKRZSA-N    		 CC(c1ccccc1)NC(=O)CNC(=O)c2cccc(c2)Cl; C
    [CH](NC(=O)CNC(=O)c1cccc(Cl)c1)c2ccccc2;
    C[C@@H](c1ccccc1)NC(=O)CNC(=O)c2cccc(c2
    )Cl; C[C@H](NC(=O)CNC(=O)c1cccc(Cl)c1)c2
    ccccc2    		 3-chloranyl-N-[2-oxidanylidene-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide
    9849
    7ZR
    CHEMBL134915
    ZINC000001546077    		 5 C17 H15 N3 O6 S2 InChI=1S/C17H15N3O6S2/c1-
    25-15-7-6-13(9-16(15)26-2
    )28(23,24)19-17-18-14(10-
    27-17)11-4-3-5-12(8-11)20
    (21)22/h3-10H,1-2H3,(H,18
    ,19);
    NDPBMCKQJOZAQX-UHFFFAOYSA-N    		 COc1ccc(cc1OC)[S](=O)(=O)Nc2scc(n2)c3ccc
    c(c3)[N+]([O-])=O; COc1ccc(cc1OC)S(=O)(=
    O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-]    		 3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide;
    Ro 61-8048
    9850
    7ZS
    ZINC000000507925    		 3 C8 H6 O4 InChI=1S/C8H6O4/c9-4-5-2-
    1-3-6(7(5)10)8(11)12/h1-4
    ,10H,(H,11,12);
    YOEUNKPREOJHBW-UHFFFAOYSA-N    		 OC(=O)c1cccc(C=O)c1O; c1cc(c(c(c1)C(=O)O
    )O)C=O    		 3-methanoyl-2-oxidanyl-benzoic acid
    9851
    7ZT
    CHEMBL5086716    		 1 C27 H29 I N6 O InChI=1S/C27H29IN6O/c1-18
    -13-19(2)15-23(14-18)35-2
    7-30-10-7-24(32-27)26-25(
    20-3-5-21(28)6-4-20)31-17
    -34(26)22-8-11-33(16-22)1
    2-9-29/h3-7,10,13-15,17,2
    2H,8-9,11-12,16,29H2,1-2H
    3/t22-/m0/s1;
    FUMVZWZADKRAGU-QFIPXVFZSA-N    		 Cc1cc(cc(c1)Oc2nccc(n2)c3c(ncn3C4CCN(C4)
    CCN)c5ccc(cc5)I)C; Cc1cc(cc(c1)Oc2nccc(n
    2)c3c(ncn3[C@H]4CCN(C4)CCN)c5ccc(cc5)I)C
    ; Cc1cc(C)cc(Oc2nccc(n2)c3n(cnc3c4ccc(I)
    cc4)[CH]5CCN(CCN)C5)c1; Cc1cc(C)cc(Oc2nc
    cc(n2)c3n(cnc3c4ccc(I)cc4)[C@H]5CCN(CCN)
    C5)c1; NCCN1CCC(C1)n1cnc(c2ccc(I)cc2)c1c
    1ccnc(Oc2cc(C)cc(C)c2)n1    		 2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine
    9852
    7ZU
    CHEMBL4303615
    ZINC000100163363    		 1 C28 H44 O3 InChI=1S/C28H44O3/c1-18(9
    -10-19(2)27(4,5)31)24-13-
    14-25-21(8-7-15-28(24,25)
    6)11-12-22-16-23(29)17-26
    (30)20(22)3/h9-12,18-19,2
    3-26,29-31H,3,7-8,13-17H2
    ,1-2,4-6H3/b10-9+,21-11+,
    22-12-/t18-,19+,23-,24-,2
    5+,26+,28-/m1/s1;
    ZGLHBRQAEXKACO-XJRQOBMKSA-N    		 CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3C
    C(CC(C3=C)O)O)C; C[CH](C=C[CH](C)C(C)(C)
    O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)
    C[CH](O)C3=C; C[C@H](/C=C/[C@H](C)C(C)(C
    )O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C\3C
    [C@@H](O)C[C@H](O)C\3=C; C[C@H](/C=C/[C@
    H](C)C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC
    /C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C    		 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5,6-dimethyl-6-oxidanyl-hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydr o-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol;
    1,25-dihydroxyvitamin D2
    9853
    7ZV
    CHEMBL1031
    ZINC000022060327    		 7 C14 H11 Cl2 N O3 InChI=1S/C14H11Cl2NO3/c15
    -10-2-1-3-11(16)14(10)17-
    12-5-4-9(18)6-8(12)7-13(1
    9)20/h1-6,17-18H,7H2,(H,1
    9,20);
    VNQURRWYKFZKJZ-UHFFFAOYSA-N    		 OC(=O)Cc1cc(O)ccc1Nc2c(Cl)cccc2Cl; c1cc(
    c(c(c1)Cl)Nc2ccc(cc2CC(=O)O)O)Cl    		 5-hydroxydiclofenac;
    2-[2-[[2,6-bis(chloranyl)phenyl]amino]-5-oxidanyl-phenyl]ethanoic acid
    9854
    7ZW
    CHEMBL4751505
    ZINC000006836367    		 2 C16 H18 F3 N3 O3 InChI=1S/C16H18F3N3O3/c1-
    9(2)7-12-14(24)22(15(25)2
    1-12)8-13(23)20-11-5-3-10
    (4-6-11)16(17,18)19/h3-6,
    9,12H,7-8H2,1-2H3,(H,20,2
    3)(H,21,25)/t12-/m1/s1;
    MBIZXWSVLJMQRX-GFCCVEGCSA-N    		 CC(C)C[C@H]1NC(=O)N(CC(=O)Nc2ccc(cc2)C(F
    )(F)F)C1=O; CC(C)CC1C(=O)N(C(=O)N1)CC(=O
    )Nc2ccc(cc2)C(F)(F)F; CC(C)C[C@@H]1C(=O)
    N(C(=O)N1)CC(=O)Nc2ccc(cc2)C(F)(F)F; CC(
    C)C[CH]1NC(=O)N(CC(=O)Nc2ccc(cc2)C(F)(F)
    F)C1=O    		 2-[(4~{R})-4-(2-methylpropyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]-~{N}-[4-(trifluoromethyl)phenyl]ethanamide
    9855
    7ZX
    ZINC000004235230    		 2 C3 H2 Br N O InChI=1S/C3H2BrNO/c4-3-1-
    5-6-2-3/h1-2H;
    IRDVIGFQMLUJAM-UHFFFAOYSA-N    		 c1c(con1)Br; Brc1conc1 4-bromanyl-1,2-oxazole
    9856
    7ZY    		 1 C24 H20 N6 O2 InChI=1S/C24H20N6O2/c31-2
    3-20(22-12-17-14-25-10-9-
    21(17)29-22)15-27-30(23)1
    9-8-4-5-16(11-19)13-26-24
    (32)28-18-6-2-1-3-7-18/h1
    -12,14-15,29,31H,13H2,(H2
    ,26,28,32);
    YWSHOZUTPIGEGZ-UHFFFAOYSA-N    		 Oc1n(ncc1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)
    Nc5ccccc5)c4; c1ccc(cc1)NC(=O)NCc2cccc(c
    2)n3c(c(cn3)c4cc5cnccc5[nH]4)O    		 1-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylurea
    9857
    7ZZ    		 1 C15 H12 Cl F4 N5 O2 InChI=1S/C15H12ClF4N5O2/c
    16-14-23-12(21)11-13(24-1
    4)25(6-22-11)4-7-1-8(26-5
    -10(17)18)3-9(2-7)27-15(1
    9)20/h1-3,6,10,15H,4-5H2,
    (H2,21,23,24);
    DEFIIWXSKZHELC-UHFFFAOYSA-N    		 Nc1nc(Cl)nc2n(Cc3cc(OCC(F)F)cc(OC(F)F)c3
    )cnc12; c1c(cc(cc1OCC(F)F)OC(F)F)Cn2cnc3
    c2nc(nc3N)Cl    		 2-chloro-9-(3-(2,2-difluoroethoxy)-5-(difluoromethoxy)benzyl)-9H-purin-6-amine
    9858
    800    		 2 C27 H39 N5 O5 InChI=1S/C27H39N5O5/c1-15
    (2)11-21(25(35)29-19(14-3
    3)12-18-9-10-28-24(18)34)
    31-27(37)23(16(3)4)32-26(
    36)22-13-17-7-5-6-8-20(17
    )30-22/h5-8,13,15-16,18-1
    9,21,23,30,33H,9-12,14H2,
    1-4H3,(H,28,34)(H,29,35)(
    H,31,37)(H,32,36)/t18-,19
    -,21-,23-/m0/s1;
    XLMZOOXPIUOPPM-YDWJEQILSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)C(C(
    C)C)NC(=O)c2cc3ccccc3[nH]2; CC(C)C[C@@H]
    (C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)[
    C@H](C(C)C)NC(=O)c2cc3ccccc3[nH]2; CC(C)
    C(NC(=O)c1cc2ccccc2[NH]1)C(=O)NC(CC(C)C)
    C(=O)NC(CC1CCNC1=O)CO; CC(C)C[CH](NC(=O)
    [CH](NC(=O)c1[nH]c2ccccc2c1)C(C)C)C(=O)N
    [CH](CO)C[CH]3CCNC3=O; CC(C)C[C@H](NC(=O
    )[C@@H](NC(=O)c1[nH]c2ccccc2c1)C(C)C)C(=
    O)N[C@H](CO)C[C@@H]3CCNC3=O    		 N-(1H-indole-2-carbonyl)-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
    9859
    801
    DB03016
    ZINC000018163907    		 4 C13 H11 N5 O InChI=1S/C13H11N5O/c14-12
    (15)7-3-4-8-9(6-7)18-13(1
    7-8)11-10(19)2-1-5-16-11/
    h1-6,19H,(H3,14,15)(H,17,
    18);
    FQCDQFDJHSXQKY-UHFFFAOYSA-N    		 [O-]c3cccnc3c2nc1cc(ccc1n2)\C(=[NH2+])N;
    c1cc(c(nc1)c2[nH]c3ccc(cc3n2)C(=[NH2+])
    N)[O-]; NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3n
    cccc3[O-]    		 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}PYRIDIN-3-OLATE;
    CRA_1801
    9860
    802
    CHEMBL92277
    DB02875
    ZINC000002047580    		 1 C14 H11 F N4 O InChI=1S/C14H11FN4O/c15-8
    -2-4-12(20)9(6-8)14-18-10
    -3-1-7(13(16)17)5-11(10)1
    9-14/h1-6,20H,(H3,16,17)(
    H,18,19);
    JOGOACSSLJEREC-UHFFFAOYSA-N    		 Fc3cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c([O-]
    )cc3; NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(
    F)ccc3[O-]; c1cc2c(cc1C(=[NH2+])N)nc([nH
    ]2)c3cc(ccc3[O-])F    		 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-FLUOROBENZENOLATE;
    CRA_1802
    9861
    803
    CHEMBL503
    DB00227
    ZINC000003812841    		 5 C24 H36 O5 InChI=1S/C24H36O5/c1-5-15
    (3)24(27)29-21-11-14(2)10
    -17-7-6-16(4)20(23(17)21)
    9-8-19-12-18(25)13-22(26)
    28-19/h6-7,10,14-16,18-21
    ,23,25H,5,8-9,11-13H2,1-4
    H3/t14-,15-,16-,18+,19+,2
    0-,21-,23-/m0/s1;
    PCZOHLXUXFIOCF-BXMDZJJMSA-N    		 CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC
    (CC(=O)O3)O)C; CC[C@H](C)C(=O)O[C@H]1C[C
    @@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C
    @@H](O)CC(=O)O3)[C@@H]12; CC[C@H](C)C(=O
    )O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C
    2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C; O=C(OC
    1C3C(=CC(C)C1)C=CC(C3CCC2OC(=O)CC(O)C2)C
    )C(C)CC; CC[CH](C)C(=O)O[CH]1C[CH](C)C=C
    2C=C[CH](C)[CH](CC[CH]3C[CH](O)CC(=O)O3)
    [CH]12    		 LOVASTATIN;
    MK-803;
    LOVALIP;
    MEVACOR
    9862
    804
    ZINC000095920750    		 0 C28 H27 N5 InChI=1S/C28H27N5/c1-13-2
    9-27(30-14-1)22-9-5-20(6-
    10-22)19-3-7-21(8-4-19)25
    -17-23-11-12-24(18-26(23)
    33-25)28-31-15-2-16-32-28
    /h3-12,17-18,33H,1-2,13-1
    6H2,(H,29,30)(H,31,32);
    VZIHOYLEOYSFAG-UHFFFAOYSA-N    		 C1CNC(=NC1)c2ccc(cc2)c3ccc(cc3)c4[nH]c5c
    c(ccc5c4)C6=NCCCN6; c1cc(ccc1c2ccc(cc2)C
    3=NCCCN3)c4cc5ccc(cc5[nH]4)C6=NCCCN6; N6
    =C(c1cc5c(cc1)cc(c4ccc(c3ccc(C2=NCCCN2)c
    c3)cc4)n5)NCCC6    		 6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4'-(1,4,5,6-tetrahydropyrimidin-2-yl)biphenyl-4-yl]-1H-indole;
    DB1804
    9863
    805    		 0 C16 H15 N3 O4 S InChI=1S/C16H15N3O4S/c1-1
    2-2-4-14(5-3-12)24(21,22)
    19-8-6-13(11-19)16(20)18-
    10-15-17-7-9-23-15/h2-9,1
    1H,10H2,1H3,(H,18,20);
    ZNWZRQDRLJHYOE-UHFFFAOYSA-N    		 Cc1ccc(cc1)S(=O)(=O)n2ccc(c2)C(=O)NCc3nc
    co3; Cc1ccc(cc1)[S](=O)(=O)n2ccc(c2)C(=O
    )NCc3occn3    		 1-(4-methylphenyl)sulfonyl-N-(1,3-oxazol-2-ylmethyl)pyrrole-3-carboxamide
    9864
    806    		 1 C31 H31 N5 O InChI=1S/C31H31N5O/c1-20(
    32)35-14-12-25(13-15-35)3
    7-26-10-11-28-27-4-2-3-5-
    29(27)36(30(28)18-26)19-2
    1-6-7-22-8-9-23(31(33)34)
    17-24(22)16-21/h2-11,16-1
    8,25,32H,12-15,19H2,1H3,(
    H3,33,34)/b32-20-;
    DZLGSWPXZYDHBD-RGXNXFOYSA-N    		 [H]N=C(C)N1CCC(CC1)Oc2ccc3c4ccccc4n(c3c2
    )Cc5ccc6ccc(cc6c5)C(=N)N; [H]/N=C(/C)\N1
    CCC(CC1)Oc2ccc3c4ccccc4n(c3c2)Cc5ccc6ccc
    (cc6c5)C(=N)N; [N@H]=C(N6CCC(Oc3ccc2c1cc
    ccc1n(c2c3)Cc5cc4cc(C(=[N@H])N)ccc4cc5)C
    C6)C; CC(=N)N1CCC(CC1)Oc2ccc3c(c2)n(Cc4c
    cc5ccc(cc5c4)C(N)=N)c6ccccc36    		 7-[[2-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-9H-CARBOZOL-9-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID;
    ZK-806450
    9865
    807    		 1 C17 H18 Cl F2 N5 O2 InChI=1S/C17H18ClF2N5O2/c
    1-9(2)27-12-4-10(3-11(5-1
    2)26-7-13(19)20)6-25-8-22
    -14-15(21)23-17(18)24-16(
    14)25/h3-5,8-9,13H,6-7H2,
    1-2H3,(H2,21,23,24);
    VOYIVHUUVWJRDM-UHFFFAOYSA-N    		 CC(C)Oc1cc(Cn2cnc3c(N)nc(Cl)nc23)cc(OCC(
    F)F)c1; CC(C)Oc1cc(cc(c1)OCC(F)F)Cn2cnc3
    c2nc(nc3N)Cl    		 2-chloro-9-(3-(2,2-difluoroethoxy)-5-isopropoxybenzyl)-9H-purin-6-amine
    9866
    808
    CHEMBL1230591
    ZINC000058631674    		 1 C18 H20 F3 N O3 S InChI=1S/C18H20F3NO3S/c1-
    11(2)26(23,24)22-15-9-13-
    4-3-12(7-14(13)10-15)8-16
    -5-6-17(25-16)18(19,20)21
    /h3-7,11,15,22H,8-10H2,1-
    2H3/t15-/m0/s1;
    LONAEEDHLGMMRS-HNNXBMFYSA-N    		 CC(C)S(=O)(=O)NC1Cc2ccc(cc2C1)Cc3ccc(o3)
    C(F)(F)F; CC(C)S(=O)(=O)N[C@H]1Cc2ccc(cc
    2C1)Cc3ccc(o3)C(F)(F)F; CC(C)[S](=O)(=O)
    N[CH]1Cc2ccc(Cc3oc(cc3)C(F)(F)F)cc2C1; F
    C(F)(F)c1oc(cc1)Cc2ccc3c(c2)CC(NS(=O)(=O
    )C(C)C)C3; CC(C)[S](=O)(=O)N[C@H]1Cc2ccc
    (Cc3oc(cc3)C(F)(F)F)cc2C1    		 N-[(2S)-5-{[5-(trifluoromethyl)furan-2-yl]methyl}-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide;
    (S)-N-(5-((5-(trifluoromethyl)furan-2-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-sulfonamide
    9867
    809
    DB07257
    ZINC000035906657    		 1 C19 H15 Cl N2 O3 InChI=1S/C19H15ClN2O3/c1-
    22-9-10(6-7-23)15-14(22)8
    -12(11-4-2-3-5-13(11)20)1
    6-17(15)19(25)21-18(16)24
    /h2-5,8-9,23H,6-7H2,1H3,(
    H,21,24,25);
    WHMQZCPGFZBLBG-UHFFFAOYSA-N    		 Cn1cc(CCO)c2c1cc(c3ccccc3Cl)c4C(=O)NC(=O
    )c24; Clc4ccccc4c2c1C(=O)NC(=O)c1c3c(c2)
    n(cc3CCO)C; Cn1cc(c2c1cc(c3c2C(=O)NC3=O)
    c4ccccc4Cl)CCO    		 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione
    9868
    80A
    DB07258
    ZINC000034421620    		 1 C18 H22 N2 O2 InChI=1S/C18H22N2O2/c21-1
    8(16-7-9-19-10-8-16)15-3-
    5-17(6-4-15)22-14-13-20-1
    1-1-2-12-20/h3-10,18,21H,
    1-2,11-14H2/t18-/m1/s1;
    QQRJWLDQBNAQCC-GOSISDBHSA-N    		 O(c1ccc(cc1)C(O)c2ccncc2)CCN3CCCC3; c1cc
    (ccc1[C@H](c2ccncc2)O)OCCN3CCCC3; O[C@@H
    ](c1ccncc1)c2ccc(OCCN3CCCC3)cc2; c1cc(cc
    c1C(c2ccncc2)O)OCCN3CCCC3; O[CH](c1ccncc
    1)c2ccc(OCCN3CCCC3)cc2    		 (R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
    9869
    80C    		 1 C22 H20 Cl F N4 O InChI=1S/C22H20ClFN4O/c1-
    29-14-2-3-15(18(23)8-14)1
    6-9-17-20(10-19(16)24)26-
    11-21-22(17)28(12-27-21)1
    3-4-6-25-7-5-13/h2-3,8-13
    ,25H,4-7H2,1H3;
    CBDCNDJVBAISJJ-UHFFFAOYSA-N    		 COc1ccc(c(c1)Cl)c2cc3c(cc2F)ncc4c3n(cn4)
    C5CCNCC5; COc1ccc(c(Cl)c1)c2cc3c(cc2F)nc
    c4ncn(C5CCNCC5)c34    		 8-(2-chloranyl-4-methoxy-phenyl)-7-fluoranyl-1-piperidin-4-yl-imidazo[4,5-c]quinoline
    9870
    80D    		 1 C19 H15 Cl F2 N6 O InChI=1S/C19H15ClF2N6O/c2
    0-19-26-17(23)16-18(27-19
    )28(10-25-16)8-11-5-13(12
    -1-3-24-4-2-12)7-14(6-11)
    29-9-15(21)22/h1-7,10,15H
    ,8-9H2,(H2,23,26,27);
    WQJJOKCRYDFRJI-UHFFFAOYSA-N    		 Nc1nc(Cl)nc2n(Cc3cc(OCC(F)F)cc(c3)c4ccnc
    c4)cnc12; c1cnccc1c2cc(cc(c2)OCC(F)F)Cn3
    cnc4c3nc(nc4N)Cl    		 2-chloro-9-(3-(2,2-difluoroethoxy)-5-(pyridin-4-yl)benzyl)-9H-purin-6-amine
    9871
    80E    		 1 C19 H18 N2 O4 InChI=1S/C19H18N2O4/c1-25
    -19(24)12-6-7-17(15(10-12
    )18(22)23)20-9-8-13-11-21
    -16-5-3-2-4-14(13)16/h2-7
    ,10-11,20-21H,8-9H2,1H3,(
    H,22,23);
    SGTZBEQVIHRDED-UHFFFAOYSA-N    		 COC(=O)c1ccc(NCCc2c[nH]c3ccccc23)c(c1)C(
    O)=O; COC(=O)c1ccc(c(c1)C(=O)O)NCCc2c[nH
    ]c3c2cccc3; O=C(OC)c1ccc(NCCc2c[NH]c3ccc
    cc32)c(c1)C(=O)O    		 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(methoxycarbonyl)benzoic acid
    9872
    80F    		 1 C24 H34 N8 O16 P2 S InChI=1S/C24H34N8O16P2S/c
    25-10(24(38)39)6-51-13-1-
    2-31(3-9(13)20(27)37)22-1
    7(35)15(33)11(46-22)4-44-
    49(40,41)48-50(42,43)45-5
    -12-16(34)18(36)23(47-12)
    32-8-30-14-19(26)28-7-29-
    21(14)32/h1-3,7-8,10-13,1
    5-18,22-23,33-36H,4-6,25H
    2,(H2,27,37)(H,38,39)(H,4
    0,41)(H,42,43)(H2,26,28,2
    9)/t10-,11+,12+,13-,15+,1
    6+,17+,18+,22+,23+/m0/s1;
    VVCRIRHVXHQAHX-VJDLECKTSA-N    		 N[C@@H](CS[C@H]1C=CN(C=C1C(N)=O)[C@@H]2O
    [C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C
    @H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C
    @@H](O)[C@H]2O)C(O)=O; c1nc(c2c(n1)n(cn2
    )[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)
    OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)
    N5C=C[C@@H](C(=C5)C(=O)N)SC[C@@H](C(=O)O
    )N)O)O)O)O)N; N[CH](CS[CH]1C=CN(C=C1C(N)
    =O)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[
    CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45
    )[CH](O)[CH]2O)C(O)=O; c1nc(c2c(n1)n(cn2
    )C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C
    (O4)N5C=CC(C(=C5)C(=O)N)SCC(C(=O)O)N)O)O
    )O)O)N    		 (2R)-3-[[(4S)-3-aminocarbonyl-1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4H-pyridin-4-yl]sulfanyl]-2-azanyl-propanoic acid
    9873
    80G
    CHEMBL539640
    DB07259
    ZINC000000158702    		 1 C11 H11 N S InChI=1S/C11H11NS/c12-8-9
    -3-5-10(6-4-9)11-2-1-7-13
    -11/h1-7H,8,12H2;
    YKNLMMDEWQZCLJ-UHFFFAOYSA-N    		 s2c(c1ccc(cc1)CN)ccc2; c1cc(sc1)c2ccc(cc
    2)CN; NCc1ccc(cc1)c2sccc2    		 1-(4-thiophen-2-ylphenyl)methanamine
    9874
    80H
    CHEMBL5085558    		 2 C19 H17 Cl F N7 O2 S InChI=1S/C19H17ClFN7O2S/c
    1-28(31(2,29)30)19-11(4-3
    -8-23-19)10-24-14-7-9-22-
    17(26-14)18-25-13-6-5-12(
    20)15(21)16(13)27-18/h3-9
    H,10H2,1-2H3,(H,25,27)(H,
    22,24,26);
    WBFJDKLBAAHKIL-UHFFFAOYSA-N    		 CN(c1c(cccn1)CNc2ccnc(n2)c3[nH]c4c(n3)cc
    c(c4F)Cl)S(=O)(=O)C; CN(c1ncccc1CNc2ccnc
    (n2)c3[nH]c4c(F)c(Cl)ccc4n3)[S](C)(=O)=O    		 ~{N}-[3-[[[2-(6-chloranyl-7-fluoranyl-1~{H}-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-~{N}-methyl-methanesulfonamide
    9875
    80I
    CHEMBL4802214
    DB16514    		 20 C24 H33 N4 O9 P InChI=1S/C24H33N4O9P/c1-1
    3(2)9-18(28-24(32)19-11-1
    5-16(26-19)5-4-6-21(15)36
    -3)23(31)27-17(10-14-7-8-
    25-22(14)30)20(29)12-37-3
    8(33,34)35/h4-6,11,13-14,
    17-18,26H,7-10,12H2,1-3H3
    ,(H,25,30)(H,27,31)(H,28,
    32)(H2,33,34,35)/t14-,17-
    ,18-/m0/s1;
    FQKALOFOWPDTED-WBAXXEDZSA-N    		 COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)
    C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO[P](
    O)(O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@
    H]1CCNC1=O)C(=O)COP(=O)(O)O)NC(=O)c2cc3c
    ([nH]2)cccc3OC; COc1cccc2[nH]c(cc12)C(=O
    )N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C
    (=O)CO[P](O)(O)=O; CC(C)CC(C(=O)NC(CC1CC
    NC1=O)C(=O)COP(=O)(O)O)NC(=O)c2cc3c([nH]
    2)cccc3OC    		 [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate
    9876
    80J
    CHEMBL3417289
    ZINC000032087780    		 4 C9 H15 F N3 O13 P3 InChI=1S/C9H15FN3O13P3/c1
    0-6-7(14)4(24-8(6)13-2-1-
    5(11)12-9(13)15)3-23-28(1
    9,20)26-29(21,22)25-27(16
    ,17)18/h1-2,4,6-8,14H,3H2
    ,(H,19,20)(H,21,22)(H2,11
    ,12,15)(H2,16,17,18)/t4-,
    6-,7-,8-/m1/s1;
    YKEIUAOIVAXJRI-XVFCMESISA-N    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)
    O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2F; N
    C1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=
    O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]
    2F; C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(
    O)OP(=O)(O)OP(=O)(O)O)O)F; C1=CN(C(=O)N=
    C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)
    (O)OP(=O)(O)OP(=O)(O)O)O)F; O=P(O)(O)OP(
    =O)(O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)C(
    F)C1O    		 2'-deoxy-2'-fluorocytidine 5'-(tetrahydrogen triphosphate)
    9877
    80K    		 1 C22 H30 N4 O3 S InChI=1S/C22H30N4O3S/c1-2
    2(2,3)29-21(28)24-12-13-3
    0-16-19(26-18-9-5-4-6-10-
    18)20(27)25-15-17-8-7-11-
    23-14-17/h4-11,14,19,26H,
    12-13,15-16H2,1-3H3,(H,24
    ,28)(H,25,27)/t19-/m1/s1;
    IEAGHLBQWKIVGS-LJQANCHMSA-N    		 CC(C)(C)OC(=O)NCCSC[C@H](C(=O)NCc1cccnc1
    )Nc2ccccc2; CC(C)(C)OC(=O)NCCSC[CH](Nc1c
    cccc1)C(=O)NCc2cccnc2; CC(C)(C)OC(=O)NCC
    SCC(C(=O)NCc1cccnc1)Nc2ccccc2; CC(C)(C)O
    C(=O)NCCSC[C@@H](Nc1ccccc1)C(=O)NCc2cccn
    c2; CC(OC(NCCSCC(C(=O)NCc1cccnc1)Nc2cccc
    c2)=O)(C)C    		 tert-butyl (2-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate
    9878
    80L
    CHEMBL4085850    		 1 C16 H14 Cl N5 O5 InChI=1S/C16H14ClN5O5/c17
    -9-6-14(22(26)27)13(18-4-
    3-15(23)24)7-11(9)19-8-1-
    2-10-12(5-8)21-16(25)20-1
    0/h1-2,5-7,18-19H,3-4H2,(
    H,23,24)(H2,20,21,25);
    KHVDBPVTFXQMEB-UHFFFAOYSA-N    		 OC(=O)CCNc1cc(Nc2ccc3NC(=O)Nc3c2)c(Cl)cc
    1[N+]([O-])=O; c1cc2c(cc1Nc3cc(c(cc3Cl)[
    N+](=O)[O-])NCCC(=O)O)NC(=O)N2    		 3-[[4-chloranyl-2-nitro-5-[(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)amino]phenyl]amino]propanoic acid;
    N-(4-chloro-2-nitro-5-((2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)amino)phenyl)-beta-alanine
    9879
    80M
    CHEMBL1092712
    ZINC000169333742    		 16 C24 H16 O16 S8 InChI=1S/C24H16O16S8/c25-
    21-13-1-9(45(29,30)31)2-1
    4(21)42-17-5-11(47(35,36)
    37)6-18(23(17)27)44-20-8-
    12(48(38,39)40)7-19(24(20
    )28)43-16-4-10(46(32,33)3
    4)3-15(41-13)22(16)26/h1-
    8,25-28H,(H,29,30,31)(H,3
    2,33,34)(H,35,36,37)(H,38
    ,39,40);
    RUNCKYHXTXCYJH-UHFFFAOYSA-N    		 Oc1c2Sc3cc(cc(Sc4cc(cc(Sc5cc(cc(Sc1cc(c2
    )[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4O)[S](O
    )(=O)=O)c3O)[S](O)(=O)=O; c1c(cc2c(c1sc3
    cc(cc(c3O)sc4cc(cc(c4O)sc5cc(cc(c5O)s2)S
    (=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(
    =O)O    		 sulfonato-thiacalix[4]arene
    9880
    80N    		 1 C15 H24 O InChI=1S/C15H24O/c1-12-6-
    5-10-15(3,4)11-9-13(2)14(
    16)8-7-12/h5,7,9-10,14,16
    H,6,8,11H2,1-4H3/b10-5+,1
    2-7+,13-9+/t14-/m1/s1;
    BKFWFEFTVNGGAQ-YKRGQYNGSA-N    		 CC1=CC[CH](O)C(=CCC(C)(C)C=CC1)C; CC1=CC
    C(C(=CCC(C=CC1)(C)C)C)O; C\C1=C/C[C@@H](
    O)\C(=C\CC(C)(C)/C=C/C1)C; C/C/1=C\C[C@H
    ](/C(=C/CC(/C=C/C1)(C)C)/C)O    		 (1R,2E,6E,9E)-2,5,5,9-tetramethylcycloundeca-2,6,9-trien-1-ol
    9881
    80O
    ZINC000263620477    		 3 C20 H24 N4 O3 InChI=1S/C20H24N4O3/c1-26
    -16-5-2-4-14(12-16)13-18(
    21)24-19(25)17-6-3-9-23-2
    0(17)27-15-7-10-22-11-8-1
    5/h2-6,9,12,15,22H,7-8,10
    -11,13H2,1H3,(H2,21,24,25
    );
    GRWVIKXCGQEZMV-UHFFFAOYSA-N    		 COc1cccc(c1)CC(=N)NC(=O)c2cccnc2OC3CCNCC
    3; [H]/N=C(/Cc1cccc(c1)OC)\NC(=O)c2cccnc
    2OC3CCNCC3; COc1cccc(CC(=N)NC(=O)c2cccnc
    2OC3CCNCC3)c1; O=C(NC(=[N@H])Cc1cccc(OC)
    c1)c2c(nccc2)OC3CCNCC3    		 N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-pyridine-3-carboxamide
    9882
    80P    		 1 C28 H32 F3 N3 O7 InChI=1S/C28H32F3N3O7/c1-
    3-34(4-2)21-14-9-11-8-13-
    18(16(35)10-12(15-6-5-7-3
    3-15)20(13)28(29,30)31)22
    (36)17(11)24(38)27(14,41)
    25(39)19(23(21)37)26(32)4
    0/h10-11,14-15,21,33,35,3
    7-38,41H,3-9H2,1-2H3,(H2,
    32,40)/t11-,14-,15-,21-,2
    7-/m0/s1;
    IDWTZCZXXFOLNV-DOYYSQEVSA-N    		 CCN(CC)C1C2CC3Cc4c(c(cc(c4C(F)(F)F)C5CCC
    N5)O)C(=O)C3=C(C2(C(=O)C(=C1O)C(=O)N)O)O
    ; CCN(CC)[CH]1[CH]2C[CH]3Cc4c(c(O)cc([CH
    ]5CCCN5)c4C(F)(F)F)C(=O)C3=C(O)[C]2(O)C(
    =O)C(=C1O)C(N)=O; CCN(CC)[C@H]1[C@@H]2C[
    C@@H]3Cc4c(c(cc(c4C(F)(F)F)[C@@H]5CCCN5)
    O)C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)
    O; CCN(CC)[C@H]1[C@@H]2C[C@@H]3Cc4c(c(O)
    cc([C@@H]5CCCN5)c4C(F)(F)F)C(=O)C3=C(O)[
    C@]2(O)C(=O)C(=C1O)C(N)=O; NC(=O)C=1C(=O
    )C2(O)C(O)=C3C(=O)c4c(CC3CC2C(N(CC)CC)C=
    1O)c(c(cc4O)C1CCCN1)C(F)(F)F    		 (4S,4aS,5aR,12aS)-4-(diethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide;
    TP-6076
    9883
    80Q
    CHEMBL4536175
    ZINC000042783023    		 1 C11 H13 F3 N2 O InChI=1S/C11H13F3N2O/c12-
    11(13,14)8-1-2-10(16-7-8)
    17-9-3-5-15-6-4-9/h1-2,7,
    9,15H,3-6H2;
    KUDNJELAUXSOIL-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(OC2CCNCC2)nc1; c1cc(ncc1C(
    F)(F)F)OC2CCNCC2    		 2-piperidin-4-yloxy-5-(trifluoromethyl)pyridine
    9884
    80R
    CHEMBL4063725
    ZINC000020666675    		 1 C13 H9 Cl N4 O3 InChI=1S/C13H9ClN4O3/c14-
    9-6-8(18(20)21)2-4-10(9)1
    5-7-1-3-11-12(5-7)17-13(1
    9)16-11/h1-6,15H,(H2,16,1
    7,19);
    LBXJVISQYZQJLT-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc(Nc2ccc3NC(=O)Nc3c2)c(C
    l)c1; c1cc2c(cc1Nc3ccc(cc3Cl)[N+](=O)[O-
    ])NC(=O)N2    		 5-[(2-chloranyl-4-nitro-phenyl)amino]-1,3-dihydrobenzimidazol-2-one
    9885
    80S    		 6 C22 H17 Cl2 N3 O4 S InChI=1S/C22H17Cl2N3O4S/c
    1-10-16(23)17(24)19(25-10
    )20(28)27-22-26-18-14(8-1
    3(21(29)30)9-15(18)32-22)
    31-11(2)12-6-4-3-5-7-12/h
    3-9,11,25H,1-2H3,(H,29,30
    )(H,26,27,28)/t11-/m0/s1;
    LXTDDWSYQKHDKA-NSHDSACASA-N    		 C[C@H](Oc1cc(cc2sc(NC(=O)c3[nH]c(C)c(Cl)
    c3Cl)nc12)C(O)=O)c4ccccc4; Cc1c(c(c([nH]
    1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)OC(C)c4cc
    ccc4)Cl)Cl; C[CH](Oc1cc(cc2sc(NC(=O)c3[n
    H]c(C)c(Cl)c3Cl)nc12)C(O)=O)c4ccccc4; Cc
    1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)
    O)O[C@@H](C)c4ccccc4)Cl)Cl    		 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1S)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid
    9886
    80T    		 4 C77 H146 O17 P2 InChI=1S/C77H146O17P2/c1-
    5-9-13-17-21-25-29-33-35-
    39-43-47-51-55-59-63-76(8
    1)93-72(67-87-74(79)61-57
    -53-49-45-41-37-31-27-23-
    19-15-11-7-3)69-91-95(83,
    84)89-65-71(78)66-90-96(8
    5,86)92-70-73(68-88-75(80
    )62-58-54-50-46-42-38-32-
    28-24-20-16-12-8-4)94-77(
    82)64-60-56-52-48-44-40-3
    6-34-30-26-22-18-14-10-6-
    2/h33-36,71-73,78H,5-32,3
    7-70H2,1-4H3,(H,83,84)(H,
    85,86)/b35-33-,36-34-/t72
    -,73-/m1/s1;
    ZPHFETGCGQORSL-VENCYGLXSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O
    C[CH](O)CO[P](O)(=O)OC[CH](COC(=O)CCCCCC
    CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O
    )CCCCCCCC=CCCCCCCCC; CCCCCCCCCCCCCCCC(=O
    )OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)
    CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
    )O)OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCCCCCC
    CCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCC
    CCCC)COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O
    )CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC
    CCCC)O)O; CCCCCCCCCCCCCCCC(=O)OC[C@H](CO
    [P](O)(=O)OC[C@H](O)CO[P](O)(=O)OC[C@@H]
    (COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=
    C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC    		 [(2R)-1-hexadecanoyloxy-3-[[3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-propan-2-yl] (Z)-octadec-9-enoate
    9887
    80U
    CHEMBL4060187    		 1 C24 H25 Cl N8 O2 InChI=1S/C24H25ClN8O2/c1-
    3-20(34)32-9-4-5-16(12-32
    )33-24-21(23(26)28-14-29-
    24)22(30-33)15-6-7-18(17(
    25)11-15)35-13-19-27-8-10
    -31(19)2/h3,6-8,10-11,14,
    16H,1,4-5,9,12-13H2,2H3,(
    H2,26,28,29)/t16-/m1/s1;
    IDPFQFBOJCHECD-MRXNPFEDSA-N    		 Cn1ccnc1COc2ccc(cc2Cl)c3c4c(ncnc4n(n3)C5
    CCCN(C5)C(=O)C=C)N; Cn1ccnc1COc2ccc(cc2C
    l)c3c4c(ncnc4n(n3)[C@@H]5CCCN(C5)C(=O)C=
    C)N; Cn1ccnc1COc2ccc(cc2Cl)c3nn([CH]4CCC
    N(C4)C(=O)C=C)c5ncnc(N)c35; Cn1ccnc1COc2
    ccc(cc2Cl)c3nn([C@@H]4CCCN(C4)C(=O)C=C)c
    5ncnc(N)c35    		 1-[(3R)-3-[4-azanyl-3-[3-chloranyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
    9888
    80V    		 2 C23 H22 F N O6 S InChI=1S/C23H22FNO6S/c1-2
    3(2)13-14-25(21(26)11-12-
    22(27)28)20-10-7-17(15-19
    (20)23)4-3-16-5-8-18(9-6-
    16)31-32(24,29)30/h5-10,1
    5H,11-14H2,1-2H3,(H,27,28
    );
    OJLXEIKKMUTWLF-UHFFFAOYSA-N    		 CC1(C)CCN(C(=O)CCC(O)=O)c2ccc(cc12)C#Cc3
    ccc(O[S](F)(=O)=O)cc3; CC1(CCN(c2c1cc(cc
    2)C#Cc3ccc(cc3)OS(=O)(=O)F)C(=O)CCC(=O)O
    )C; FS(=O)(=O)Oc1ccc(cc1)C#Cc1ccc2c(c1)C
    (C)(C)CCN2C(=O)CCC(=O)O    		 4-[6-({4-[(fluorosulfonyl)oxy]phenyl}ethynyl)-4,4-dimethyl-3,4-dihydroquinolin-1(2H)-yl]-4-oxobutanoic acid
    9889
    80W    		 1 C9 H8 O3 InChI=1S/C9H8O3/c1-5-3-8(
    11)9(12)4-7(10)6(5)2/h3-4
    ,12H,2H2,1H3;
    BTZWUNVWCWSING-UHFFFAOYSA-N    		 CC1=CC(=O)C(=CC(=O)C1=C)O 6-methyl-7-methylidene-3-oxidanyl-cyclohepta-2,5-diene-1,4-dione
    9890
    80X    		 2 C14 H16 Cl N3 O3 InChI=1S/C14H16ClN3O3/c1-
    9(19)18-6-5-16-14(21)12(1
    8)8-13(20)17-11-4-2-3-10(
    15)7-11/h2-4,7,12H,5-6,8H
    2,1H3,(H,16,21)(H,17,20)/
    t12-/m1/s1;
    VFCHONURCHBPEO-GFCCVEGCSA-N    		 CC(=O)N1CCNC(=O)[C@H]1CC(=O)Nc2cccc(c2)C
    l; CC(=O)N1CCNC(=O)[C@H]1CC(=O)Nc2cccc(C
    l)c2; CC(=O)N1CCNC(=O)C1CC(=O)Nc2cccc(c2
    )Cl; CC(=O)N1CCNC(=O)[CH]1CC(=O)Nc2cccc(
    Cl)c2    		 N-(3-chlorophenyl)-2-[(2R)-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanamide
    9891
    80Y    		 3 C8 H18 N O9 P InChI=1S/C8H18NO9P/c9-1-2
    -16-19(14,15)17-3-4-5(10)
    6(11)7(12)8(13)18-4/h4-8,
    10-13H,1-3,9H2,(H,14,15)/
    t4-,5-,6+,7+,8+/m1/s1;
    MMKGFVVPDOLYRA-HEIBUPTGSA-N    		 NCCO[P](O)(=O)OC[CH]1O[CH](O)[CH](O)[CH]
    (O)[CH]1O; C(COP(=O)(O)OCC1C(C(C(C(O1)O)
    O)O)O)N; C(COP(=O)(O)OC[C@@H]1[C@H]([C@@
    H]([C@@H]([C@H](O1)O)O)O)O)N; NCCO[P](O)
    (=O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[
    C@@H]1O    		 2-azanylethyl [(2R,3S,4S,5S,6S)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl hydrogen phosphate
    9892
    80Z    		 1 C29 H34 N4 O4 InChI=1S/C29H34N4O4/c1-20
    -17-23(18-32(3)28(20)35)2
    9(36)33(26(27(34)30-2)22-
    12-15-37-16-13-22)19-24(2
    1-9-5-4-6-10-21)25-11-7-8
    -14-31-25/h4-11,14,17-18,
    22,24,26H,12-13,15-16,19H
    2,1-3H3,(H,30,34)/t24-,26
    -/m1/s1;
    MDCZQITXTAMNNV-AOYPEHQESA-N    		 CNC(=O)[CH](C1CCOCC1)N(C[CH](c2ccccc2)c3
    ccccn3)C(=O)C4=CN(C)C(=O)C(=C4)C; CNC(=O
    )[C@@H](C1CCOCC1)N(C[C@H](c2ccccc2)c3ccc
    cn3)C(=O)C4=CN(C)C(=O)C(=C4)C; CC1=CC(=C
    N(C1=O)C)C(=O)N(CC(c2ccccc2)c3ccccn3)C(C
    4CCOCC4)C(=O)NC; CC1=CC(=CN(C1=O)C)C(=O)
    N(C[C@H](c2ccccc2)c3ccccn3)[C@H](C4CCOCC
    4)C(=O)NC    		 1,5-dimethyl-~{N}-[(1~{R})-2-(methylamino)-1-(oxan-4-yl)-2-oxidanylidene-ethyl]-6-oxidanylidene-~{N}-[(2~{S})-2-phenyl-2-pyridin-2-yl-ethyl]pyridine-3-carboxamide
    9893
    810    		 1 C13 H14 N6 O3 InChI=1S/C13H14N6O3/c1-3-
    22-13(21)19-12-15-7-5-9-8
    (16-11(14-2)17-9)4-6(7)10
    (20)18-12/h4-5H,3H2,1-2H3
    ,(H2,14,16,17)(H2,15,18,1
    9,20,21);
    KXOJIFFEGXMDQZ-UHFFFAOYSA-N    		 O=C1NC(=Nc3c1cc2nc(nc2c3)NC)NC(=O)OCC; C
    COC(=O)NC1=Nc2cc3nc(NC)[nH]c3cc2C(=O)N1;
    CCOC(=O)NC1=Nc2cc3c(cc2C(=O)N1)[nH]c(n3
    )NC    		 ethyl [2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-6-yl]carbamate
    9894
    811
    CHEMBL4297613
    DB15168    		 1 C28 H22 Cl3 N3 O5 InChI=1S/C28H22Cl3N3O5/c2
    9-20-2-1-3-21(30)24(20)25
    -18(26(39-33-25)15-4-5-15
    )12-38-17-6-7-19(22(31)11
    -17)28(37)13-34(14-28)23-
    10-16(27(35)36)8-9-32-23/
    h1-3,6-11,15,37H,4-5,12-1
    4H2,(H,35,36);
    KZSKGLFYQAYZCO-UHFFFAOYSA-N    		 OC(=O)c1ccnc(c1)N2CC(O)(C2)c3ccc(OCc4c(o
    nc4c5c(Cl)cccc5Cl)C6CC6)cc3Cl; c1cc(c(c(
    c1)Cl)c2c(c(on2)C3CC3)COc4ccc(c(c4)Cl)C5
    (CN(C5)c6cc(ccn6)C(=O)O)O)Cl    		 2-[3-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-chloranyl-phenyl]-3-oxidanyl-azetidin-1-yl]pyridine-4-carboxylic acid;
    Cilofexor
    9895
    812
    CHEMBL570775
    DB07260
    ZINC000039257801    		 1 C18 H22 N2 O InChI=1S/C18H22N2O/c1-2-5
    -15(6-3-1)13-20-16-8-10-1
    8(11-9-16)21-14-17-7-4-12
    -19-17/h1-3,5-6,8-11,17,1
    9-20H,4,7,12-14H2/t17-/m1
    /s1;
    HITMFLNAOQIZSN-QGZVFWFLSA-N    		 O(c2ccc(NCc1ccccc1)cc2)CC3NCCC3; c1ccc(c
    c1)CNc2ccc(cc2)OCC3CCCN3; C1CN[CH](C1)CO
    c2ccc(NCc3ccccc3)cc2; C1CN[C@H](C1)COc2c
    cc(NCc3ccccc3)cc2; c1ccc(cc1)CNc2ccc(cc2
    )OC[C@H]3CCCN3    		 N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline
    9896
    813    		 1 C24 H32 O4 InChI=1S/C24H32O4/c1-15-7
    -10-23(3,4)8-6-9-24(5)17(
    13-19(15)25)12-18-16(2)11
    -20(26)21(27)14-22(18)28-
    24/h6-8,11,14,17,19,25H,9
    -10,12-13H2,1-5H3,(H,26,2
    7)/b8-6+,15-7-/t17-,19-,2
    4-/m0/s1;
    REJAHZFROGUZPE-OVLCLZAISA-N    		 CC/1=C/CC(C)(C)\C=C\C[C@]2(C)OC3=C(C[C@H
    ]2C[C@@H]/1O)C(=CC(=O)C(=C3)O)C; CC1=CCC
    (C=CCC2(C(CC1O)CC3=C(O2)C=C(C(=O)C=C3C)O
    )C)(C)C; C/C/1=C/CC(/C=C/C[C@]2([C@H](C[
    C@@H]1O)CC3=C(O2)C=C(C(=O)C=C3C)O)C)(C)C
    ; CC1=CCC(C)(C)C=CC[C]2(C)OC3=C(C[CH]2C[
    CH]1O)C(=CC(=O)C(=C3)O)C    		 (1~{S},3~{R},11~{R},13~{S},14~{Z},18~{E})-1,8,14,17,17-pentamethyl-5,13-bis(oxidanyl)-2-oxatricyclo[9.9.0.0^{3,9}]icosa-4,7,9,14,18-pentaen-6-one
    9897
    814    		 1 C35 H44 N2 O9 InChI=1S/C35H44N2O9/c1-19
    -16-24-30(39)28(27(31(40)
    33(24)45-7)23-13-9-8-10-1
    4-23)37-34(41)20(2)12-11-
    15-25(43-5)32(46-35(36)42
    )22(4)18-21(3)29(38)26(17
    -19)44-6/h8-15,18-19,21,2
    5-26,29,32,38H,16-17H2,1-
    7H3,(H2,36,42)(H,37,41)/b
    15-11-,20-12+,22-18+/t19-
    ,21-,25+,26+,29-,32-/m1/s
    1;
    PYMOVVPUXVGPNQ-BRFDUPECSA-N    		 CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=C(C(=O
    )C(=C(C1)C2=O)OC)c3ccccc3)C)OC)OC(=O)N)C
    )C)O)OC; C[C@H]1C[C@@H]([C@@H]([C@@H](C=
    C(C([C@H](/C=C\C=C(\C(=O)NC2=C(C(=O)C(=C
    (C1)C2=O)OC)c3ccccc3)/C)OC)OC(=O)N)C)C)O
    )OC; CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C(=C
    (NC(=O)\C(=C\C=C/[C@H](OC)[C@H](OC(N)=O)
    \C(=C\[C@@H](C)[C@H]1O)C)C)C2=O)c3ccccc3
    ; CO[CH]1C[CH](C)CC2=C(OC)C(=O)C(=C(NC(=
    O)C(=CC=C[CH](OC)[CH](OC(N)=O)C(=C[CH](C
    )[CH]1O)C)C)C2=O)c3ccccc3    		 [(3R,5S,6R,7R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,9,15-tetramethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-19-phenyl-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate
    9898
    815
    CHEMBL316053
    DB07261
    ZINC000018275342    		 1 C21 H19 N5 O3 S2 InChI=1S/C21H19N5O3S2/c22
    -20-15-10-13(3-4-14(15)5-
    8-24-20)12-26-9-6-16(21(2
    6)27)25-31(28,29)19-11-17
    -18(30-19)2-1-7-23-17/h1-
    5,7-8,10-11,16,25H,6,9,12
    H2,(H2,22,24)/t16-/m0/s1;
    NVKDOURNRJCKJE-INIZCTEOSA-N    		 c1cc2c(cc(s2)S(=O)(=O)N[C@H]3CCN(C3=O)Cc
    4ccc5ccnc(c5c4)N)nc1; Nc1nccc2ccc(CN3CC[
    CH](N[S](=O)(=O)c4sc5cccnc5c4)C3=O)cc12;
    Nc1nccc2ccc(CN3CC[C@H](N[S](=O)(=O)c4sc
    5cccnc5c4)C3=O)cc12; c1cc2c(cc(s2)S(=O)(
    =O)NC3CCN(C3=O)Cc4ccc5ccnc(c5c4)N)nc1; O
    =C3N(Cc2cc1c(nccc1cc2)N)CCC3NS(=O)(=O)c5
    sc4cccnc4c5    		 THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE;
    RPR208815
    9899
    816    		 8 C26 H26 Cl N7 O2 InChI=1S/C26H26ClN7O2/c1-
    3-22(35)33-11-5-8-19(13-3
    3)34-26-23(25(28)29-15-30
    -26)24(32-34)17-9-10-21(2
    0(27)12-17)36-14-18-7-4-6
    -16(2)31-18/h3-4,6-7,9-10
    ,12,15,19H,1,5,8,11,13-14
    H2,2H3,(H2,28,29,30)/t19-
    /m1/s1;
    IQSSEXXITFEXLL-LJQANCHMSA-N    		 Cc1cccc(COc2ccc(cc2Cl)c3nn([C@@H]4CCCN(C
    4)C(=O)C=C)c5ncnc(N)c35)n1; Cc1cccc(n1)C
    Oc2ccc(cc2Cl)c3c4c(ncnc4n(n3)C5CCCN(C5)C
    (=O)C=C)N; Cc1cccc(n1)COc2ccc(cc2Cl)c3c4
    c(ncnc4n(n3)[C@@H]5CCCN(C5)C(=O)C=C)N; C
    c1cccc(COc2ccc(cc2Cl)c3nn([CH]4CCCN(C4)C
    (=O)C=C)c5ncnc(N)c35)n1    		 1-[(3R)-3-[4-azanyl-3-[3-chloranyl-4-[(6-methylpyridin-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
    9900
    817
    CHEMBL387262
    DB07262    		 1 C10 H11 F3 N4 S InChI=1S/C10H11F3N4S/c11-
    10(12,13)7-3-1-2-6(4-7)5-
    18-9(16)17-8(14)15/h1-4H,
    5H2,(H5,14,15,16,17);
    DWJNPCRXBNWCJC-UHFFFAOYSA-N    		 [H]/N=C(\N)/N/C(=N/[H])/SCc1cccc(c1)C(F)
    (F)F; [H]N=C(N)NC(=N[H])SCc1cccc(c1)C(F)
    (F)F; FC(F)(F)c1cccc(c1)CSC(=[N@H])NC(=[
    N@H])N; NC(=N)NC(=N)SCc1cccc(c1)C(F)(F)F    		 1-{[N-(1-IMINO-GUANIDINO-METHYL)]SULFANYLMETHYL}-3-TRIFLUOROMETHYL-BENZENE;
    3-(TRIFLUOROMETHYL)BENZYL N-[(E)-AMINO(IMINO)METHYL]IMIDOTHIOCARBAMATE
    9901
    818
    ZINC000169734975    		 2 C43 H69 N O13 InChI=1S/C43H69NO13/c1-10
    -29-18-23(2)37(48)24(3)19
    -35(54-8)39-36(55-9)20-26
    (5)43(52,57-39)40(49)41(5
    0)44-16-12-11-13-30(44)42
    (51)56-38(27(6)32(46)22-3
    3(29)47)25(4)17-28-14-15-
    31(45)34(21-28)53-7/h17-1
    8,24,26-32,34-39,45-46,48
    ,52H,10-16,19-22H2,1-9H3/
    b23-18+,25-17+/t24-,26-,2
    7-,28+,29-,30+,31-,32+,34
    -,35+,36+,37-,38-,39-,43-
    /m1/s1;
    NOQNPBXNHMZMTC-UGTSZWOVSA-N    		 CCC1C=C(C(C(CC(C2C(CC(C(O2)(C(=O)C(=O)N3
    CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(
    C4)OC)O)C)O)C)OC)OC)C)O)C; CC[C@@H]1/C=C
    (C)/[C@@H](O)[C@H](C)C[C@H](OC)[C@H]2O[C
    @](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N3CCC
    C[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1
    =O)\C(C)=C\[C@@H]4CC[C@@H](O)[C@@H](C4)O
    C; CC[C@@H]1\C=C(\[C@H]([C@@H](C[C@@H]([
    C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N
    3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1
    =O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC
    )O)/C)O)C)OC)OC)C)O)/C; CC[CH]1C=C(C)[CH
    ](O)[CH](C)C[CH](OC)[CH]2O[C](O)([CH](C)
    C[CH]2OC)C(=O)C(=O)N3CCCC[CH]3C(=O)O[CH]
    ([CH](C)[CH](O)CC1=O)C(C)=C[CH]4CC[CH](O
    )[CH](C4)OC; O=C3C(=O)N1CCCCC1C(=O)OC(C(
    =C/C2CCC(O)C(OC)C2)/C)C(C)C(O)CC(=O)C(C=
    C(C(O)C(CC(OC)C4OC3(O)C(C)CC4OC)C)C)CC    		 18-HYDROXYASCOMYCIN;
    L-685,818
    9902
    819
    ZINC000036966110    		 4 C21 H24 N4 O4 S InChI=1S/C21H24N4O4S/c1-4
    -29-21(28)22-11-13-5-7-14
    (8-6-13)25-19(23-24-20(25
    )30)16-9-15(12(2)3)17(26)
    10-18(16)27/h5-10,12,26-2
    7H,4,11H2,1-3H3,(H,22,28)
    (H,24,30);
    VVLULBZUIUWMQM-UHFFFAOYSA-N    		 CCOC(=O)NCc1ccc(cc1)n2c(nnc2S)c3cc(c(cc3
    O)O)C(C)C; O=C(OCC)NCc3ccc(n1c(nnc1S)c2c
    c(c(O)cc2O)C(C)C)cc3; CCOC(=O)NCc1ccc(cc
    1)n2c(S)nnc2c3cc(C(C)C)c(O)cc3O    		 ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate
    9903
    81A
    CHEMBL36040
    ZINC000029317237    		 1 C20 H25 N3 O7 S2 InChI=1S/C20H25N3O7S2/c1-
    14-9-15(28-12-20(7-8-20)1
    3-29-23-19(21)22)11-16(10
    -14)30-32(26,27)18-6-4-3-
    5-17(18)31(2,24)25/h3-6,9
    -11H,7-8,12-13H2,1-2H3,(H
    4,21,22,23);
    FXPLUZROHGTSCH-UHFFFAOYSA-N    		 [H]/N=C(\N)/NOCC1(CC1)COc2cc(cc(c2)OS(=O
    )(=O)c3ccccc3S(=O)(=O)C)C; O=S(=O)(c1ccc
    cc1S(=O)(=O)Oc3cc(cc(OCC2(CONC(=[N@H])N)
    CC2)c3)C)C; [H]N=C(N)NOCC1(CC1)COc2cc(cc
    (c2)OS(=O)(=O)c3ccccc3S(=O)(=O)C)C; Cc1c
    c(OCC2(CC2)CONC(N)=N)cc(O[S](=O)(=O)c3cc
    ccc3[S](C)(=O)=O)c1    		 2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-AMIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER
    9904
    81B
    ZINC000019092854    		 4 C7 H11 N O3 InChI=1S/C7H11NO3/c9-6(7(
    10)11)8-5-3-1-2-4-5/h5H,1
    -4H2,(H,8,9)(H,10,11);
    XYYFQOQNHIZVBG-UHFFFAOYSA-N    		 OC(=O)C(=O)NC1CCCC1; C1CCC(C1)NC(=O)C(=O
    )O; C(O)(C(NC1CCCC1)=O)=O    		 (cyclopentylamino)(oxo)acetic acid
    9905
    81C    		 1 C29 H36 Cl N7 O4 S InChI=1S/C29H36ClN7O4S/c1
    -6-27(38)32-22-16-23(25(4
    1-5)17-24(22)37-14-12-36(
    7-2)13-15-37)34-29-31-18-
    20(30)28(35-29)33-21-10-8
    -9-11-26(21)42(39,40)19(3
    )4/h6,8-11,16-19H,1,7,12-
    15H2,2-5H3,(H,32,38)(H2,3
    1,33,34,35);
    ISCOXTRBFQCVIH-UHFFFAOYSA-N    		 CCN1CCN(CC1)c2cc(c(cc2NC(=O)C=C)Nc3ncc(c
    (n3)Nc4ccccc4S(=O)(=O)C(C)C)Cl)OC; CCN1C
    CN(CC1)c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4[S
    ](=O)(=O)C(C)C)n3)cc2NC(=O)C=C    		 N-[5-[[5-chloranyl-4-[(2-propan-2-ylsulfonylphenyl)amino]pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxy-phenyl]prop-2-enamide
    9906
    81D    		 1 C20 H24 B Cl N6 O10 P InChI=1S/C20H24BClN6O10P/
    c22-9-1-2-10(33-4-3-29)14
    -13(9)11(5-23)36-21(14)37
    -16-12(6-34-39(30,31)32)3
    5-20(17(16)38-21)28-8-27-
    15-18(24)25-7-26-19(15)28
    /h1-2,7-8,11-12,16-17,20,
    29H,3-6,23H2,(H2,24,25,26
    )(H2,30,31,32)/q-1/t11-,1
    2-,16-,17-,20-,21+/m1/s1;
    YICHWMJUJYFTAX-RIMGRJFKSA-N    		 [B-]12(c3c(ccc(c3[C@H](O1)CN)Cl)OCCO)O[C
    @@H]4[C@H](O[C@H]([C@@H]4O2)n5cnc6c5ncnc
    6N)COP(=O)(O)O; NC[C@H]1O[B-]2(O[C@@H]3[
    C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]3O2)n4c
    nc5c(N)ncnc45)c6c(OCCO)ccc(Cl)c16; [B-]1
    2(c3c(ccc(c3C(O1)CN)Cl)OCCO)OC4C(OC(C4O2
    )n5cnc6c5ncnc6N)COP(=O)(O)O; NC[CH]1O[B-
    ]2(O[CH]3[CH](CO[P](O)(O)=O)O[CH]([CH]3O
    2)n4cnc5c(N)ncnc45)c6c(OCCO)ccc(Cl)c16    		 (S)-3-(Aminomethyl)-4-chloro-7-(2-hydroxyethoxy)benzo[c][1,2]oxaborol-1(3H)-ol;
    [(1R,5S,6R,8R,9'S)-9'-(aminomethyl)-8-(6-aminopurin-9-yl)-2'-chloranyl-5'-(2-hydroxyethyloxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-6-yl]methyl dihydrogen phosphate
    9907
    81E    		 1 C27 H40 O8 InChI=1S/C27H40O8/c1-19-1
    1-8-6-4-3-5-7-9-12-21(28)
    15-25-20(2)24(31)18-27(33
    ,35-25)17-23(30)14-10-13-
    22(29)16-26(32)34-19/h3-1
    0,12-13,19-25,28-31,33H,1
    1,14-18H2,1-2H3/b4-3+,7-5
    +,8-6+,12-9+,13-10+/t19-,
    20-,21+,22-,23+,24+,25+,2
    7-/m1/s1;
    HPNUEFYWFLZIDL-RYQDMBGZSA-N    		 C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2
    [C@@H]([C@H](C[C@](O2)(C[C@H](C/C=C/[C@H
    ](CC(=O)O1)O)O)O)O)C)O; C[CH]1CC=CC=CC=C
    C=C[CH](O)C[CH]2O[C](O)(C[CH](O)CC=C[CH]
    (O)CC(=O)O1)C[CH](O)[CH]2C; C[C@@H]1C\C=
    C\C=C\C=C\C=C\[C@H](O)C[C@@H]2O[C@](O)(C
    [C@@H](O)C/C=C/[C@@H](O)CC(=O)O1)C[C@H](
    O)[C@H]2C; CC1CC=CC=CC=CC=CC(CC2C(C(CC(O
    2)(CC(CC=CC(CC(=O)O1)O)O)O)O)C)O    		 (1R,3S,5E,7S,11R,13E,15E,17E,19E,21R,23S,24R,25S)-11,24-dimethyl-1,3,7,21,25-pentakis(oxidanyl)-10,27-dioxabicyclo[21.3.1]heptacosa-5,13,15,17,19-pentaen-9-one
    9908
    81F    		 5 C22 H28 Br N3 InChI=1S/C22H28BrN3/c1-17
    -3-2-4-19(13-17)18-5-7-21
    (8-6-18)25-9-11-26(12-10-
    25)22-14-20(23)15-24-16-2
    2/h2-4,13-16,18,21H,5-12H
    2,1H3/t18-,21+;
    GPGOZHVXQXMXPF-RVWIWJKTSA-N    		 Cc1cccc(c1)[C@H]2CC[C@H](CC2)N3CCN(CC3)c
    4cncc(Br)c4; Cc1cccc(c1)[CH]2CC[CH](CC2)
    N3CCN(CC3)c4cncc(Br)c4; Cc1cccc(c1)C4CCC
    (N2CCN(CC2)c3cc(cnc3)Br)CC4; Cc1cccc(c1)
    C2CCC(CC2)N3CCN(CC3)c4cc(cnc4)Br    		 1-(5-bromopyridin-3-yl)-4-[cis-4-(3-methylphenyl)cyclohexyl]piperazine
    9909
    81G
    CHEMBL4213805    		 4 C21 H21 F N4 O2 S InChI=1S/C21H21FN4O2S/c1-
    12-15(11-23-26-12)17-10-1
    6-18(29-17)19(27)25-21(24
    -16)8-6-20(28,7-9-21)13-2
    -4-14(22)5-3-13/h2-5,10-1
    1,24,28H,6-9H2,1H3,(H,23,
    26)(H,25,27)/t20-,21+;
    NCRZDERILSVITP-OYRHEFFESA-N    		 Cc1[nH]ncc1c2sc3C(=O)N[C]4(CC[C](O)(CC4)
    c5ccc(F)cc5)Nc3c2; n5ncc(c1sc4c(c1)NC2(C
    CC(CC2)(O)c3ccc(cc3)F)NC4=O)c5C; Cc1c(cn
    [nH]1)c2cc3c(s2)C(=O)NC4(N3)CCC(CC4)(c5c
    cc(cc5)F)O; Cc1[nH]ncc1c2sc3C(=O)N[C@]4(
    CC[C@@](O)(CC4)c5ccc(F)cc5)Nc3c2    		 (1s,4s)-4-(4-fluorophenyl)-4-hydroxy-6'-(5-methyl-1H-pyrazol-4-yl)-1'H-spiro[cyclohexane-1,2'-thieno[3,2-d]pyrimidin]-4'(3'H)-one
    9910
    81H
    CHEMBL3311227
    DB17758
    ZINC000144931269    		 1 C22 H14 F7 N5 O2 InChI=1S/C22H14F7N5O2/c23
    -15-4-7-17(18(24)9-15)20(
    35,11-34-12-31-32-33-34)2
    1(25,26)19-8-3-14(10-30-1
    9)13-1-5-16(6-2-13)36-22(
    27,28)29/h1-10,12,35H,11H
    2/t20-/m0/s1;
    NCEHACHJIXJSPD-FQEVSTJZSA-N    		 c1cc(ccc1c2ccc(nc2)C(C(Cn3cnnn3)(c4ccc(c
    c4F)F)O)(F)F)OC(F)(F)F; O[C](Cn1cnnn1)(c
    2ccc(F)cc2F)C(F)(F)c3ccc(cn3)c4ccc(OC(F)
    (F)F)cc4; c1cc(ccc1c2ccc(nc2)C([C@](Cn3c
    nnn3)(c4ccc(cc4F)F)O)(F)F)OC(F)(F)F; OC(
    Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(cn1)
    c1ccc(OC(F)(F)F)cc1; O[C@@](Cn1cnnn1)(c2
    ccc(F)cc2F)C(F)(F)c3ccc(cn3)c4ccc(OC(F)(
    F)F)cc4    		 (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-{5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl}propan-2-ol
    9911
    81I
    CHEMBL5089326    		 1 C25 H24 F N3 O3 InChI=1S/C25H24FN3O3/c26-
    20-7-3-18(4-8-20)19-5-9-2
    1(10-6-19)29-17-22(16-24(
    29)30)27-11-13-28(14-12-2
    7)25(31)23-2-1-15-32-23/h
    1-10,15,22H,11-14,16-17H2
    /t22-/m1/s1;
    HVVLTSHAUJYILM-JOCHJYFZSA-N    		 c1cc(oc1)C(=O)N2CCN(CC2)[C@@H]3CC(=O)N(C
    3)c4ccc(cc4)c5ccc(cc5)F; c1cc(oc1)C(=O)N
    2CCN(CC2)C3CC(=O)N(C3)c4ccc(cc4)c5ccc(cc
    5)F; Fc1ccc(cc1)c2ccc(cc2)N3C[C@@H](CC3=
    O)N4CCN(CC4)C(=O)c5occc5; Fc1ccc(cc1)c2c
    cc(cc2)N3C[CH](CC3=O)N4CCN(CC4)C(=O)c5oc
    cc5    		 (4~{R})-1-[4-(4-fluorophenyl)phenyl]-4-[4-(furan-2-ylcarbonyl)piperazin-1-yl]pyrrolidin-2-one
    9912
    81J
    CHEMBL324769
    ZINC000000120469    		 1 C9 H10 O3 InChI=1S/C9H10O3/c1-2-12-
    8-5-3-7(4-6-8)9(10)11/h3-
    6H,2H2,1H3,(H,10,11);
    SHSGDXCJYVZFTP-UHFFFAOYSA-N    		 CCOc1ccc(cc1)C(O)=O; CCOc1ccc(cc1)C(=O)O
    ; C(O)(c1ccc(OCC)cc1)=O    		 4-ethoxybenzoic acid
    9913
    81K
    ZINC000059725570    		 1 C16 H30 O InChI=1S/C16H30O/c1-2-3-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17/h7-8,16H,2-6,9-
    15H2,1H3/b8-7-;
    QFPVVMKZTVQDTL-FPLPWBNLSA-N    		 CCCCCCC=CCCCCCCCC=O; CCCCCC/C=C\CCCCCCCC
    =O; CCCCCC\C=C/CCCCCCCC=O    		 (Z)-hexadec-9-enal
    9914
    81L    		 2 C27 H40 N4 O6 InChI=1S/C27H40N4O6/c1-27
    (2,3)22(31-26(36)37-16-18
    -7-5-4-6-8-18)25(35)30-21
    (13-17-9-10-17)24(34)29-2
    0(15-32)14-19-11-12-28-23
    (19)33/h4-8,17,19-22,32H,
    9-16H2,1-3H3,(H,28,33)(H,
    29,34)(H,30,35)(H,31,36)/
    t19-,20-,21-,22+/m0/s1;
    QFKWZICTDWNTDA-MYGLTJDJSA-N    		 CC(C)(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH]
    (CC2CC2)C(=O)N[CH](CO)C[CH]3CCNC3=O; CC(
    C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]
    (CC2CC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O;
    CC(C)(C)[C@@H](C(=O)N[C@@H](CC1CC1)C(=O)
    N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3ccc
    cc3; CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)NC(
    CC1CC1)C(=O)NC(CC1CCNC1=O)CO; CC(C)(C)C(
    C(=O)NC(CC1CC1)C(=O)NC(CC2CCNC2=O)CO)NC(
    =O)OCc3ccccc3    		 N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
    9915
    81M
    ZINC000000119866    		 2 C9 H10 O2 S InChI=1S/C9H10O2S/c1-2-12
    -8-5-3-7(4-6-8)9(10)11/h3
    -6H,2H2,1H3,(H,10,11);
    LDYCQBKCUOVGDA-UHFFFAOYSA-N    		 C(O)(c1ccc(SCC)cc1)=O; CCSc1ccc(cc1)C(=O
    )O; CCSc1ccc(cc1)C(O)=O    		 4-(ethylsulfanyl)benzoic acid
    9916
    81N    		 2 C22 H17 Cl2 N3 O4 S InChI=1S/C22H17Cl2N3O4S/c
    1-10-16(23)17(24)19(25-10
    )20(28)27-22-26-18-14(8-1
    3(21(29)30)9-15(18)32-22)
    31-11(2)12-6-4-3-5-7-12/h
    3-9,11,25H,1-2H3,(H,29,30
    )(H,26,27,28)/t11-/m1/s1;
    LXTDDWSYQKHDKA-LLVKDONJSA-N    		 Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=
    O)O)O[C@H](C)c4ccccc4)Cl)Cl; C[C@@H](Oc1
    cc(cc2sc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)nc12)
    C(O)=O)c4ccccc4; Cc1c(c(c([nH]1)C(=O)Nc2
    nc3c(cc(cc3s2)C(=O)O)OC(C)c4ccccc4)Cl)Cl
    ; C[CH](Oc1cc(cc2sc(NC(=O)c3[nH]c(C)c(Cl
    )c3Cl)nc12)C(O)=O)c4ccccc4    		 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1R)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid
    9917
    81O
    CHEMBL1254756
    ZINC000064466848    		 2 C27 H26 F4 N2 O4 InChI=1S/C27H26F4N2O4/c1-
    4-5-10-37-23-9-6-17(24-15
    (2)21(26(35)36)14-32-16(2
    4)3)11-18(23)13-33-25(34)
    20-8-7-19(12-22(20)28)27(
    29,30)31/h6-9,11-12,14H,4
    -5,10,13H2,1-3H3,(H,33,34
    )(H,35,36);
    UNUJRJCEJXKUFP-UHFFFAOYSA-N    		 CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F
    )c3c(c(cnc3C)C(=O)O)C; CCCCOc1ccc(cc1CNC
    (=O)c2ccc(cc2F)C(F)(F)F)c3c(C)ncc(C(O)=O
    )c3C    		 5-[4-butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid
    9918
    81P
    CHEMBL3098156
    ZINC000000164148    		 2 C8 H9 N O2 InChI=1S/C8H9NO2/c1-9-7-4
    -2-6(3-5-7)8(10)11/h2-5,9
    H,1H3,(H,10,11);
    ZVIDMSBTYRSMAR-UHFFFAOYSA-N    		 CNc1ccc(cc1)C(=O)O; CNc1ccc(cc1)C(O)=O 4-(methylamino)benzoic acid
    9919
    81Q    		 4 C63 H115 O13 P InChI=1S/C63H115O13P/c1-4
    -7-10-13-16-19-22-25-27-2
    9-30-33-36-38-41-44-47-50
    -56(64)74-55(53-72-52-49-
    46-43-40-37-34-31-28-26-2
    3-20-17-14-11-8-5-2)54-73
    -77(70,71)76-63-61(69)59(
    67)58(66)60(68)62(63)75-5
    7(65)51-48-45-42-39-35-32
    -24-21-18-15-12-9-6-3/h16
    ,19,25,27,30,33,38,41,55,
    58-63,66-69H,4-15,17-18,2
    0-24,26,28-29,31-32,34-37
    ,39-40,42-54H2,1-3H3,(H,7
    0,71)/b19-16-,27-25-,33-3
    0-,41-38-/t55-,58+,59+,60
    -,61-,62-,63+/m1/s1;
    QJQDEKXIUVONEM-PYGYMJQMSA-N    		 CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@
    H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC(=O
    )CCCCCCCCCCCCCCC)O)O)O)O)OC(=O)CCC/C=C\C
    /C=C\C/C=C\C/C=C\CCCCC; CCCCCCCCCCCCCCCC
    CCOC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O
    )[CH](O)[CH](O)[CH]1OC(=O)CCCCCCCCCCCCCC
    C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC; CCCCCCC
    CCCCCCCCCCCOC[C@H](CO[P](O)(=O)O[C@H]1[C
    @H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC
    (=O)CCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C/C=C\
    C\C=C/C/C=C\CCCCC; CCCCCCCCCCCCCCCCCCOCC
    (COP(=O)(O)OC1C(C(C(C(C1OC(=O)CCCCCCCCCC
    CCCCC)O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCC
    CCC    		 [(2R)-1-[[(1S,2R,3R,4S,5S,6R)-2-hexadecanoyloxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-3-octadecoxy-propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
    9920
    81R
    ZINC000098208584    		 0 C5 H11 N O2 S2 InChI=1S/C5H11NO2S2/c6-4(
    5(7)8)1-3(10)2-9/h3-4,9-1
    0H,1-2,6H2,(H,7,8)/t3-,4+
    /m1/s1;
    JVFQVJUNUZLFFO-DMTCNVIQSA-N    		 C(C(CS)S)C(C(=O)O)N; N[C@@H](C[C@@H](S)C
    S)C(O)=O; O=C(O)C(N)CC(S)CS; N[CH](C[CH]
    (S)CS)C(O)=O; C([C@H](CS)S)[C@@H](C(=O)O
    )N    		 (4R)-4,5-disulfanyl-L-norvaline
    9921
    81S
    ZINC000098208585    		 0 C5 H11 N O2 S2 InChI=1S/C5H11NO2S2/c6-4(
    5(7)8)1-3(10)2-9/h3-4,9-1
    0H,1-2,6H2,(H,7,8)/t3-,4-
    /m0/s1;
    JVFQVJUNUZLFFO-IMJSIDKUSA-N    		 C(C(CS)S)C(C(=O)O)N; O=C(O)C(N)CC(S)CS;
    C([C@@H](CS)S)[C@@H](C(=O)O)N; N[CH](C[C
    H](S)CS)C(O)=O; N[C@@H](C[C@H](S)CS)C(O)
    =O    		 (4S)-4,5-disulfanyl-L-norvaline
    9922
    81T    		 1 C10 H20 N2 O2 InChI=1S/C10H20N2O2/c1-7(
    13)11-8-6-9(2,3)12(14)10(
    8,4)5/h8,14H,6H2,1-5H3,(H
    ,11,13)/t8-/m1/s1;
    KYBFUZFDBKACCD-MRVPVSSYSA-N    		 CC(=O)N[CH]1CC(C)(C)N(O)C1(C)C; CC(=O)N[
    C@@H]1CC(N(C1(C)C)O)(C)C; CC(=O)N[C@@H]1
    CC(C)(C)N(O)C1(C)C; CC(=O)NC1CC(N(C1(C)C
    )O)(C)C    		 ~{N}-[(3~{R})-2,2,5,5-tetramethyl-1-oxidanyl-pyrrolidin-3-yl]ethanamide
    9923
    81U
    ZINC000005422104    		 4 C12 H9 N3 O InChI=1S/C12H9N3O/c13-7-5
    -10-11(6-12(7)16)15-9-4-2
    -1-3-8(9)14-10/h1-6,16H,1
    3H2;
    AJIRUIWLEVHQMU-UHFFFAOYSA-N    		 Nc1cc2nc3ccccc3nc2cc1O; c1ccc2c(c1)nc3cc
    (c(cc3n2)O)N    		 3-azanylphenazin-2-ol
    9924
    81V    		 1 C25 H27 F2 N3 O5 InChI=1S/C25H27F2N3O5/c1-
    25(33,24(26)27)21(23(32)2
    9-34)28-22(31)20-10-8-18(
    9-11-20)3-2-17-4-6-19(7-5
    -17)16-30-12-14-35-15-13-
    30/h4-11,21,24,33-34H,12-
    16H2,1H3,(H,28,31)(H,29,3
    2)/t21-,25+/m1/s1;
    QNQLYOFTAZBSGC-BWKNWUBXSA-N    		 C[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(cc1)C#
    Cc2ccc(CN3CCOCC3)cc2)C(=O)NO; CC(C(C(=O)
    NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC
    3)(C(F)F)O; C[C](O)(C(F)F)[CH](NC(=O)c1c
    cc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO; C
    [C@]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#Cc
    2ccc(cc2)CN3CCOCC3)(C(F)F)O; c3c(C#Cc1cc
    c(C(=O)NC(C(=O)NO)C(C)(O)C(F)F)cc1)ccc(C
    N2CCOCC2)c3    		 N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzamide
    9925
    81X
    CHEMBL5082733
    ZINC000000329849    		 1 C9 H9 N3 O InChI=1S/C9H9N3O/c10-5-8-
    6-3-1-2-4-7(6)9(13)12-11-
    8/h1-4H,5,10H2,(H,12,13);
    BCORFYODLSYUNB-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=NNC2=O)CN; NCC1=NNC(=O)c2c
    cccc12; O=C1NN=C(CN)c2ccccc12    		 4-(aminomethyl)phthalazin-1(2H)-one
    9926
    81Y
    CHEMBL4100904    		 1 C19 H22 N4 O2 InChI=1S/C19H22N4O2/c1-13
    (2)25-15-3-4-17-16(12-15)
    19(22-21-17)14-5-6-20-18(
    11-14)23-7-9-24-10-8-23/h
    3-6,11-13H,7-10H2,1-2H3,(
    H,21,22);
    BGTSLFFCVKEYPT-UHFFFAOYSA-N    		 CC(C)Oc1ccc2[nH]nc(c3ccnc(c3)N4CCOCC4)c2
    c1; CC(C)Oc1cc2c(cc1)nnc2c3ccnc(c3)N4CCO
    CC4; CC(C)Oc1ccc2c(c1)c(n[nH]2)c3ccnc(c3
    )N4CCOCC4    		 3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole;
    MLi-2
    9927
    820
    ZINC000028652250    		 2 C23 H26 F3 N O4 InChI=1S/C23H26F3NO4/c1-3
    -11-31-20-10-5-15(12-16(4
    -2)22(29)30)13-18(20)14-2
    7-21(28)17-6-8-19(9-7-17)
    23(24,25)26/h5-10,13,16H,
    3-4,11-12,14H2,1-2H3,(H,2
    7,28)(H,29,30)/t16-/m0/s1;
    PBGXLTDXYAQRQY-INIZCTEOSA-N    		 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C(F)(F)F)C
    C(CC)C(=O)O; CCCOc1ccc(C[C@H](CC)C(O)=O)
    cc1CNC(=O)c2ccc(cc2)C(F)(F)F; CCCOc1ccc(
    cc1CNC(=O)c2ccc(cc2)C(F)(F)F)C[C@H](CC)C
    (=O)O; CCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(
    =O)c2ccc(cc2)C(F)(F)F    		 (2S)-2-[[4-propoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid
    9928
    821
    CHEMBL356002
    DB03104
    ZINC000014880609    		 1 C33 H33 N3 O6 InChI=1S/C33H33N3O6/c1-22
    (38)34-30(18-24-12-15-27(
    19-31(39)40)28(17-24)21-3
    7)32(41)35-29-9-5-6-16-36
    (33(29)42)20-23-10-13-26(
    14-11-23)25-7-3-2-4-8-25/
    h2-4,7-8,10-15,17-18,21,2
    9H,5-6,9,16,19-20H2,1H3,(
    H,34,38)(H,35,41)(H,39,40
    )/b30-18-/t29-/m0/s1;
    NKMPOVPTYDXGEC-MNRBYUMSSA-N    		 O=C(O)Cc1ccc(cc1C=O)\C=C(/NC(=O)C)C(=O)N
    C4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4; CC(=
    O)N\C(=C/c1ccc(CC(O)=O)c(C=O)c1)C(=O)N[C
    @H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O; CC(=
    O)NC(=Cc1ccc(c(c1)C=O)CC(=O)O)C(=O)NC2CC
    CCN(C2=O)Cc3ccc(cc3)c4ccccc4; CC(=O)N/C(
    =C\c1ccc(c(c1)C=O)CC(=O)O)/C(=O)N[C@H]2C
    CCCN(C2=O)Cc3ccc(cc3)c4ccccc4; CC(=O)NC(
    =Cc1ccc(CC(O)=O)c(C=O)c1)C(=O)N[CH]2CCCC
    N(Cc3ccc(cc3)c4ccccc4)C2=O    		 [4-((1Z)-2-(ACETYLAMINO)-3-{[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]AMINO}-3-OXOPROP-1-ENYL)-2-FORMYLPHENYL]ACET IC ACID;
    RU82129
    9929
    822
    CHEMBL1160756
    DB03591
    ZINC000003964430    		 1 C31 H34 F2 N3 O6 P InChI=1S/C31H34F2N3O6P/c1
    -21(37)34-28(19-22-12-16-
    26(17-13-22)31(32,33)43(4
    0,41)42)29(38)35-27-9-5-6
    -18-36(30(27)39)20-23-10-
    14-25(15-11-23)24-7-3-2-4
    -8-24/h2-4,7-8,10-17,27-2
    8H,5-6,9,18-20H2,1H3,(H,3
    4,37)(H,35,38)(H2,40,41,4
    2)/t27-,28-/m0/s1;
    LVZDQVATAQEMCX-NSOVKSMOSA-N    		 CC(=O)NC(Cc1ccc(cc1)C(F)(F)P(=O)(O)O)C(=
    O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4; CC(
    =O)N[C@@H](Cc1ccc(cc1)C(F)(F)P(=O)(O)O)C
    (=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc
    4; CC(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)[P](O
    )(O)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4cc
    ccc4)C2=O; CC(=O)N[CH](Cc1ccc(cc1)C(F)(F
    )[P](O)(O)=O)C(=O)N[CH]2CCCCN(Cc3ccc(cc3
    )c4ccccc4)C2=O; FC(F)(c1ccc(cc1)CC(NC(=O
    )C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CC
    CC4)P(=O)(O)O    		 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-4-[DIFLUORO(PHOSPHONO)METHYL]PHENYLALANINAMIDE;
    RU82209
    9930
    823
    ZINC000098208586    		 0 C10 H20 N2 O3 S2 InChI=1S/C10H20N2O3S2/c11
    -8(10(14)15)7-9(13)12(3-1
    -5-16)4-2-6-17/h8,16-17H,
    1-7,11H2,(H,14,15)/t8-/m0
    /s1;
    OOYMTWWRMCVFLL-QMMMGPOBSA-N    		 C(CN(CCCS)C(=O)CC(C(=O)O)N)CS; C(CN(CCCS
    )C(=O)C[C@@H](C(=O)O)N)CS; N[C@@H](CC(=O
    )N(CCCS)CCCS)C(O)=O; N[CH](CC(=O)N(CCCS)
    CCCS)C(O)=O; O=C(O)C(N)CC(=O)N(CCCS)CCCS    		 N,N-bis(3-sulfanylpropyl)-L-asparagine
    9931
    824
    CHEMBL214253
    DB04608
    ZINC000006475935    		 7 C20 H12 N2 O3 InChI=1S/C20H12N2O3/c23-1
    1-6-7-14-13(8-11)16-15(21
    -14)9-12(10-4-2-1-3-5-10)
    17-18(16)20(25)22-19(17)2
    4/h1-9,21,23H,(H,22,24,25
    );
    IAUZTOZLTFSMIE-UHFFFAOYSA-N    		 O=C5c4c2c1cc(O)ccc1nc2cc(c3ccccc3)c4C(=O
    )N5; c1ccc(cc1)c2cc3c(c4cc(ccc4[nH]3)O)c
    5c2C(=O)NC5=O; Oc1ccc2[nH]c3cc(c4ccccc4)
    c5C(=O)NC(=O)c5c3c2c1    		 9-HYDROXY-4-PHENYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE;
    9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE
    9932
    825
    DB07263
    ZINC000024980465    		 1 C22 H18 Br F2 O4 P InChI=1S/C22H18BrF2O4P/c2
    3-20-14-15(11-12-19(20)22
    (24,25)30(27,28)29)13-18(
    16-7-3-1-4-8-16)21(26)17-
    9-5-2-6-10-17/h1-12,14,18
    H,13H2,(H2,27,28,29)/t18-
    /m1/s1;
    WDTMVBQZDFMOIK-GOSISDBHSA-N    		 Brc1cc(ccc1C(F)(F)P(=O)(O)O)CC(c2ccccc2)
    C(=O)c3ccccc3; c1ccc(cc1)C(Cc2ccc(c(c2)B
    r)C(F)(F)P(=O)(O)O)C(=O)c3ccccc3; c1ccc(
    cc1)[C@@H](Cc2ccc(c(c2)Br)C(F)(F)P(=O)(O
    )O)C(=O)c3ccccc3; O[P](O)(=O)C(F)(F)c1cc
    c(C[CH](C(=O)c2ccccc2)c3ccccc3)cc1Br; O[
    P](O)(=O)C(F)(F)c1ccc(C[C@@H](C(=O)c2ccc
    cc2)c3ccccc3)cc1Br    		 [{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid
    9933
    826
    CHEMBL72232
    DB04030
    ZINC000006393401    		 2 C25 H22 N2 O3 InChI=1S/C25H22N2O3/c28-1
    9-9-5-17(6-10-19)15-27-23
    -4-2-1-3-21(23)22-13-14-2
    6(16-24(22)27)25(30)18-7-
    11-20(29)12-8-18/h1-12,28
    -29H,13-16H2;
    ADXYEWMDAGIULV-UHFFFAOYSA-N    		 O=C(N3CCc2c1c(cccc1)n(c2C3)Cc4ccc(O)cc4)
    c5ccc(O)cc5; c1ccc2c(c1)c3c(n2Cc4ccc(cc4
    )O)CN(CC3)C(=O)c5ccc(cc5)O; Oc1ccc(Cn2c3
    CN(CCc3c4ccccc24)C(=O)c5ccc(O)cc5)cc1    		 1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE
    9934
    827
    CHEMBL4465498    		 2 C19 H38 N4 O10 InChI=1S/C19H38N4O10/c1-1
    9(29)5-30-18(13(28)16(19)
    23-2)33-15-7(21)3-6(20)14
    (12(15)27)32-17-9(22)11(2
    6)10(25)8(4-24)31-17/h6-1
    8,23-29H,3-5,20-22H2,1-2H
    3/t6-,7+,8+,9+,10+,11+,12
    -,13+,14+,15-,16+,17+,18+
    ,19-/m0/s1;
    HFLKNINDVFJPQT-ZFAMMYHGSA-N    		 C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H
    ]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3
    [C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)N)
    N)O; C1(C(C(O)C(C(CO)O1)O)N)OC2C(N)CC(C(
    C2O)OC3OCC(O)(C)C(C3O)NC)N; CN[C@@H]1[C@
    @H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C
    [C@H](N)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O
    )[C@H](O)[C@H]3N)[C@@H]2O; CN[CH]1[CH](O
    )[CH](OC[C]1(C)O)O[CH]2[CH](N)C[CH](N)[C
    H](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3N)[
    CH]2O; CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC
    3C(C(C(C(O3)CO)O)O)N)N)N)O    		 (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
    9935
    828    		 1 C22 H19 Cl N8 O4 S InChI=1S/C22H19ClN8O4S/c1
    -29-11-15(9-27-29)3-2-7-3
    0-14-26-21-20(22(30)33)16
    (5-8-36(24,34)35)12-31(21
    )13-19(32)28-18-4-6-25-10
    -17(18)23/h4-6,8-12,14H,7
    ,13H2,1H3,(H2,24,34,35)(H
    ,25,28,32)/b8-5+;
    OUCLSSBPFFIWNZ-VMPITWQZSA-N    		 Cn1cc(cn1)C#CCN2C=Nc3c(c(cn3CC(=O)Nc4ccn
    cc4Cl)C=CS(=O)(=O)N)C2=O; Cn1cc(cn1)C#CC
    N2C=Nc3c(c(cn3CC(=O)Nc4ccncc4Cl)/C=C/S(=
    O)(=O)N)C2=O; Cn1cc(cn1)C#CCN2C=Nc3n(CC(
    =O)Nc4ccncc4Cl)cc(C=C[S](N)(=O)=O)c3C2=O
    ; Cn1cc(C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)c
    c(/C=C/S(N)(=O)=O)c3C2=O)cn1; Cn1cc(cn1)
    C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(\C=C\[
    S](N)(=O)=O)c3C2=O    		 N-(3-chloropyridin-4-yl)-2-{3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-5-[(E)-2-sulfamoylethenyl]-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
    9936
    829
    CHEMBL1230597
    ZINC000058632617    		 6 C15 H17 N5 O5 InChI=1S/C15H17N5O5/c16-1
    0-3-6-20(15(24)19-10)14-1
    2(22)11(21)9(25-14)7-18-1
    3(23)8-1-4-17-5-2-8/h1-6,
    9,11-12,14,21-22H,7H2,(H,
    18,23)(H2,16,19,24)/t9-,1
    1-,12-,14-/m1/s1;
    XQXWUTWGJVGDNS-XIDUGBJDSA-N    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CNC(=O)c3ccn
    cc3)[CH](O)[CH]2O; c1cnccc1C(=O)NCC2C(C(
    C(O2)N3C=CC(=NC3=O)N)O)O; NC1=NC(=O)N(C=
    C1)[C@@H]2O[C@H](CNC(=O)c3ccncc3)[C@@H](
    O)[C@H]2O; O=C1N=C(N)C=CN1C2OC(C(O)C2O)C
    NC(=O)c3ccncc3; c1cnccc1C(=O)NC[C@@H]2[C
    @H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O    		 5'-deoxy-5'-[(pyridin-4-ylcarbonyl)amino]cytidine
    9937
    82A
    CHEMBL387385
    DB07264
    ZINC000020149028    		 1 C22 H17 Cl2 F N4 O2 InChI=1S/C22H17Cl2FN4O2/c
    23-15-3-1-2-12(6-15)16-10
    -27-29-21(16)14-8-19(26-9
    -14)22(31)28-20(11-30)13-
    4-5-18(25)17(24)7-13/h1-1
    0,20,26,30H,11H2,(H,27,29
    )(H,28,31)/t20-/m1/s1;
    YMUYGRBBEDYUOP-HXUWFJFHSA-N    		 c1cc(cc(c1)Cl)c2c[nH]nc2c3cc([nH]c3)C(=O
    )NC(CO)c4ccc(c(c4)Cl)F; OC[CH](NC(=O)c1[
    nH]cc(c1)c2n[nH]cc2c3cccc(Cl)c3)c4ccc(F)
    c(Cl)c4; OC[C@@H](NC(=O)c1[nH]cc(c1)c2n[
    nH]cc2c3cccc(Cl)c3)c4ccc(F)c(Cl)c4; c1cc
    (cc(c1)Cl)c2c[nH]nc2c3cc([nH]c3)C(=O)N[C
    @H](CO)c4ccc(c(c4)Cl)F; Fc1ccc(cc1Cl)C(N
    C(=O)c4cc(c3nncc3c2cc(Cl)ccc2)cn4)CO    		 (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE
    9938
    82B
    ZINC000098208588    		 1 C26 H30 Br N7 O2 InChI=1S/C26H30BrN7O2/c1-
    32-14-18(27)13-21(32)24(3
    5)29-23-19-15-34(26(9-10-
    26)22(19)30-31-23)25(36)2
    8-20(16-33-11-5-6-12-33)1
    7-7-3-2-4-8-17/h2-4,7-8,1
    3-14,20H,5-6,9-12,15-16H2
    ,1H3,(H,28,36)(H2,29,30,3
    1,35)/t20-/m1/s1;
    FWWFONGGISSNJV-HXUWFJFHSA-N    		 Cn1cc(Br)cc1C(=O)Nc2[nH]nc3c2CN(C(=O)N[C
    H](CN4CCCC4)c5ccccc5)C36CC6; Cn1cc(Br)cc
    1C(=O)Nc2[nH]nc3c2CN(C(=O)N[C@H](CN4CCCC
    4)c5ccccc5)C36CC6; Cn1cc(cc1C(=O)Nc2c3c(
    n[nH]2)C4(CC4)N(C3)C(=O)NC(CN5CCCC5)c6cc
    ccc6)Br; Brc1cc(n(c1)C)C(=O)Nc2c5c(nn2)C
    6(N(C(=O)NC(c3ccccc3)CN4CCCC4)C5)CC6; Cn
    1cc(cc1C(=O)Nc2c3c(n[nH]2)C4(CC4)N(C3)C(
    =O)N[C@H](CN5CCCC5)c6ccccc6)Br    		 3'-{[(4-bromo-1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-N-[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1',4'-dihydro-5'H-spiro[cyclopropane-1,6'-pyrrolo[3,4-c]pyrazole]-5'-carboxamide
    9939
    82D
    CHEMBL4075197    		 1 C22 H25 Br F N3 InChI=1S/C22H25BrFN3/c1-2
    5(2)22-14-27(13-18-19(23)
    8-6-9-20(18)24)12-17(22)1
    6-11-26(3)21-10-5-4-7-15(
    16)21/h4-11,17,22H,12-14H
    2,1-3H3/t17-,22+/m1/s1;
    ZNFRUVZPVKADAA-VGSWGCGISA-N    		 CN(C)[CH]1CN(C[CH]1c2cn(C)c3ccccc23)Cc4c
    (F)cccc4Br; CN(C)[C@H]1CN(C[C@@H]1c2cn(C
    )c3ccccc23)Cc4c(F)cccc4Br; Cn1cc(c2c1ccc
    c2)[C@H]3CN(C[C@@H]3N(C)C)Cc4c(cccc4Br)F
    ; Cn1cc(c2c1cccc2)C3CN(CC3N(C)C)Cc4c(ccc
    c4Br)F; c12c(cccc1)n(cc2C4CN(Cc3c(Br)ccc
    c3F)CC4N(C)C)C    		 (3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
    9940
    82E
    CHEMBL2414067
    ZINC000096913510    		 4 C13 H12 N4 O3 S2 InChI=1S/C13H12N4O3S2/c1-
    20-10-4-2-9(3-5-10)17-8-1
    1(15-16-17)12-6-7-13(21-1
    2)22(14,18)19/h2-8H,1H3,(
    H2,14,18,19);
    VMVUOOHEBHJELO-UHFFFAOYSA-N    		 COc1ccc(cc1)n2cc(nn2)c3ccc(s3)S(=O)(=O)N
    ; COc1ccc(cc1)n2cc(nn2)c3sc(cc3)[S](N)(=
    O)=O    		 5-[1-(4-methoxyphenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide
    9941
    82F
    CHEMBL1318307
    ZINC000022454208    		 1 C27 H38 N6 O2 InChI=1S/C27H38N6O2/c1-3-
    16-31(17-4-2)20-21-10-7-8
    -18-32(21)19-15-29-27(35)
    33-24-13-6-5-11-22(24)26(
    34)30-23-12-9-14-28-25(23
    )33/h5-6,9,11-14,21H,3-4,
    7-8,10,15-20H2,1-2H3,(H,2
    9,35)(H,30,34)/t21-/m0/s1;
    MZDYABXXPZNUCT-NRFANRHFSA-N    		 CCCN(CCC)C[C@@H]1CCCCN1CCNC(=O)N2c3ccccc
    3C(=O)Nc4c2nccc4; CCCN(CCC)C[C@@H]1CCCCN
    1CCNC(=O)N2c3ccccc3C(=O)Nc4cccnc24; CCCN
    (CCC)CC1CCCCN1CCNC(=O)N2c3ccccc3C(=O)Nc4
    c2nccc4; CCCN(CCC)C[CH]1CCCCN1CCNC(=O)N2
    c3ccccc3C(=O)Nc4cccnc24    		 N-[2-[(2S)-2-[(dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxidanylidene-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
    9942
    82G
    CHEMBL4080018    		 1 C24 H28 F N3 InChI=1S/C24H28FN3/c1-26(
    2)23-15-28(22-12-11-16-7-
    6-9-20(25)24(16)22)14-19(
    23)18-13-27(3)21-10-5-4-8
    -17(18)21/h4-10,13,19,22-
    23H,11-12,14-15H2,1-3H3/t
    19-,22+,23+/m1/s1;
    XAWMNFFOVCNWGF-OIBXWCBGSA-N    		 Cn1cc(c2c1cccc2)C3CN(CC3N(C)C)C4CCc5c4c(
    ccc5)F; CN(C)[C@H]1CN(C[C@@H]1c2cn(C)c3c
    cccc23)[C@H]4CCc5cccc(F)c45; CN(C)[CH]1C
    N(C[CH]1c2cn(C)c3ccccc23)[CH]4CCc5cccc(F
    )c45; Cn1cc(c2c1cccc2)[C@H]3CN(C[C@@H]3N
    (C)C)[C@H]4CCc5c4c(ccc5)F; c1c2c(ccc1)n(
    cc2C5CN(C4CCc3cccc(c34)F)CC5N(C)C)C    		 (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
    9943
    82H
    CHEMBL3666807
    ZINC000068152777    		 3 C32 H32 F2 N4 O6 InChI=1S/C32H32F2N4O6/c1-
    19(36-31(40)32(2,33)34)29
    (20-6-9-27-28(16-20)43-13
    -12-42-27)44-25-7-8-26-22
    (15-25)17-35-38(26)24-5-3
    -4-21(14-24)30(39)37-23-1
    0-11-41-18-23/h3-9,14-17,
    19,23,29H,10-13,18H2,1-2H
    3,(H,36,40)(H,37,39)/t19-
    ,23+,29-/m0/s1;
    ZZWJKLGCDHYVMB-BWGXUDETSA-N    		 CC(C(c1ccc2c(c1)OCCO2)Oc3ccc4c(c3)cnn4c5
    cccc(c5)C(=O)NC6CCOC6)NC(=O)C(C)(F)F; C[
    C@@H]([C@@H](c1ccc2c(c1)OCCO2)Oc3ccc4c(c
    3)cnn4c5cccc(c5)C(=O)N[C@@H]6CCOC6)NC(=O
    )C(C)(F)F; C[C@H](NC(=O)C(C)(F)F)[C@H](O
    c1ccc2n(ncc2c1)c3cccc(c3)C(=O)N[C@@H]4CC
    OC4)c5ccc6OCCOc6c5; C[CH](NC(=O)C(C)(F)F
    )[CH](Oc1ccc2n(ncc2c1)c3cccc(c3)C(=O)N[C
    H]4CCOC4)c5ccc6OCCOc6c5    		 Velsecorat;
    3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide;
    3-[5-[(1R,2S)-2-[2,2-bis(fluoranyl)propanoylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide
    9944
    82I
    CHEMBL4093233
    ZINC000039116529    		 4 C6 H8 Cl N3 O InChI=1S/C6H8ClN3O/c1-8-4
    -3-9-10(2)6(11)5(4)7/h3,8
    H,1-2H3;
    ACZYSEPOODWZET-UHFFFAOYSA-N    		 CNC1=C(C(=O)N(N=C1)C)Cl; CNC1=C(Cl)C(=O)
    N(C)N=C1    		 4-chloranyl-2-methyl-5-(methylamino)pyridazin-3-one
    9945
    82J
    CHEMBL4069575    		 1 C31 H36 N4 O6 S InChI=1S/C31H36N4O6S/c1-5
    -20-15-22-10-9-21(20)13-1
    4-41-31(38)34-26-11-12-27
    (42(39,40)19(2)3)24(17-26
    )18-35(4)30(37)28(22)33-2
    5-8-6-7-23(16-25)29(32)36
    /h6-12,15-17,19,28,33H,5,
    13-14,18H2,1-4H3,(H2,32,3
    6)(H,34,38)/t28-/m1/s1;
    KZSYSYPLRUUKEU-MUUNZHRXSA-N    		 CCc1cc2ccc1CCOC(=O)Nc3ccc(c(c3)CN(C(=O)C
    2Nc4cccc(c4)C(=O)N)C)S(=O)(=O)C(C)C; CCc
    1cc2ccc1CCOC(=O)Nc3ccc(c(c3)CN(C(=O)[C@@
    H]2Nc4cccc(c4)C(=O)N)C)S(=O)(=O)C(C)C; C
    Cc1cc2ccc1CCOC(=O)Nc3ccc(c(CN(C)C(=O)[CH
    ]2Nc4cccc(c4)C(N)=O)c3)[S](=O)(=O)C(C)C;
    CCc1cc2ccc1CCOC(=O)Nc3ccc(c(CN(C)C(=O)[
    C@@H]2Nc4cccc(c4)C(N)=O)c3)[S](=O)(=O)C(
    C)C; c3(cc4C(Nc1cc(ccc1)C(=O)N)C(N(Cc2cc
    (ccc2S(=O)(C(C)C)=O)NC(OCCc3cc4)=O)C)=O)
    CC    		 3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide
    9946
    82K
    ZINC000028652264    		 2 C26 H32 F3 N O4 InChI=1S/C26H32F3NO4/c1-3
    -5-6-7-14-34-23-13-8-18(1
    5-19(4-2)25(32)33)16-21(2
    3)17-30-24(31)20-9-11-22(
    12-10-20)26(27,28)29/h8-1
    3,16,19H,3-7,14-15,17H2,1
    -2H3,(H,30,31)(H,32,33)/t
    19-/m0/s1;
    HXLPZGNZHMZDIY-IBGZPJMESA-N    		 CCCCCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c
    2ccc(cc2)C(F)(F)F; CCCCCCOc1ccc(C[C@H](C
    C)C(O)=O)cc1CNC(=O)c2ccc(cc2)C(F)(F)F; C
    CCCCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C(F)(F)F
    )CC(CC)C(=O)O; CCCCCCOc1ccc(cc1CNC(=O)c2
    ccc(cc2)C(F)(F)F)C[C@H](CC)C(=O)O    		 (2S)-2-[[4-hexoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid
    9947
    82L
    CHEMBL5191519    		 1 C32 H32 F2 N6 O3 InChI=1S/C32H32F2N6O3/c1-
    2-39-20-35-16-25(39)17-40
    -29-14-22(32(41)42)7-9-28
    (29)36-30(40)18-38-12-10-
    21(11-13-38)27-4-3-5-31(3
    7-27)43-19-23-6-8-24(33)1
    5-26(23)34/h3-9,14-16,20-
    21H,2,10-13,17-19H2,1H3,(
    H,41,42);
    IFXPEJAGKQFBER-UHFFFAOYSA-N    		 CCn1cncc1Cn2c3cc(ccc3nc2CN4CCC(CC4)c5ccc
    c(n5)OCc6ccc(cc6F)F)C(=O)O; CCn1cncc1Cn2
    c(CN3CCC(CC3)c4cccc(OCc5ccc(F)cc5F)n4)nc
    6ccc(cc26)C(O)=O; Fc1ccc(COc2cccc(n2)C2C
    CN(Cc3nc4ccc(cc4n3Cc3cncn3CC)C(=O)O)CC2)
    c(F)c1    		 2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-benzimidazole-6-carboxylic acid
    9948
    82M
    CHEMBL3964137    		 2 C18 H18 Cl F N4 O2 S InChI=1S/C18H18ClFN4O2S/c
    1-9-16(8-25)27-18(22-9)15
    (7-21)24-17(26)14-5-4-13(
    23-14)10-2-3-11(19)12(20)
    6-10/h2-6,15,23,25H,7-8,2
    1H2,1H3,(H,24,26)/t15-/m0
    /s1;
    TYOUIZRAPWQCSE-HNNXBMFYSA-N    		 Cc1c(sc(n1)[C@H](CN)NC(=O)c2ccc([nH]2)c3
    ccc(c(c3)F)Cl)CO; Cc1nc(sc1CO)[C@H](CN)N
    C(=O)c2[nH]c(cc2)c3ccc(Cl)c(F)c3; C(C(NC
    (=O)c1nc(cc1)c2cc(F)c(Cl)cc2)c3sc(c(C)n3
    )CO)N; Cc1c(sc(n1)C(CN)NC(=O)c2ccc([nH]2
    )c3ccc(c(c3)F)Cl)CO; Cc1nc(sc1CO)[CH](CN
    )NC(=O)c2[nH]c(cc2)c3ccc(Cl)c(F)c3    		 N-{(1S)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide
    9949
    82N    		 1 C Fe3 N Ni S4 InChI=1S/CN.3Fe.Ni.4S/c1-
    2;;;;;;;;/q;;;;;;3*+1;
    FCGMBZZPUCDYKZ-UHFFFAOYSA-N    		 C(#N)[Ni]12[S+]3[Fe]1456[S+]2[Fe]478[Fe]
    53([S+]67)S8; C(#N)[Ni]12[S@+]3[Fe]1456[
    S@@+]2[Fe]478[Fe]53([S+]67)S8; N#C[Ni]12
    [S+]3[Fe]|456S[Fe]78|4[S+]5[Fe]1367[S+]2
    8; N#C[Ni]12[S@@+]3[Fe]|456S[Fe]78|4[S+]
    5[Fe]1367[S@+]28    		 NICKEL IRON CLSUTER WITH CYANIDE BOUND
    9950
    82O
    CHEMBL3774855    		 4 C28 H39 N5 O2 InChI=1S/C28H39N5O2/c1-16
    (2)10-20-12-21(13-20)26-3
    0-31-27(33(26)22-7-8-22)2
    3-14-32(19(5)34)15-24(23)
    28(35)29-25-9-6-17(3)11-1
    8(25)4/h6,9,11,16,20-24H,
    7-8,10,12-15H2,1-5H3,(H,2
    9,35)/t20-,21+,23-,24-/m0
    /s1;
    NRAQMBSBKYAKMR-DVKRWUGUSA-N    		 Cc1ccc(c(c1)C)NC(=O)C2CN(CC2c3nnc(n3C4CC
    4)C5CC(C5)CC(C)C)C(=O)C; CC(C)C[CH]1C[CH
    ](C1)c2nnc([CH]3CN(C[CH]3C(=O)Nc4ccc(C)c
    c4C)C(C)=O)n2C5CC5; CC(C)C[C@@H]1C[C@@H]
    (C1)c2nnc([C@H]3CN(C[C@@H]3C(=O)Nc4ccc(C
    )cc4C)C(C)=O)n2C5CC5; Cc1ccc(c(c1)C)NC(=
    O)[C@H]2CN(C[C@@H]2c3nnc(n3C4CC4)C5CC(C5
    )CC(C)C)C(=O)C    		 (3R,4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-ethanoyl-pyrrolidine-3-carboxamide
    9951
    82Q    		 2 C23 H22 N2 O2 InChI=1S/C23H22N2O2/c1-16
    (26)25-15-19(17-8-3-2-4-9
    -17)14-22(25)23(27)24-21-
    13-7-11-18-10-5-6-12-20(1
    8)21/h2-13,19,22H,14-15H2
    ,1H3,(H,24,27)/t19-,22+/m
    0/s1;
    HXZFWDRYUUGFOU-SIKLNZKXSA-N    		 CC(=O)N1C[C@H](C[C@@H]1C(=O)Nc2cccc3cccc
    c23)c4ccccc4; CC(=O)N1C[C@H](C[C@@H]1C(=
    O)Nc2cccc3c2cccc3)c4ccccc4; CC(=O)N1CC(C
    C1C(=O)Nc2cccc3c2cccc3)c4ccccc4; CC(=O)N
    1C[CH](C[CH]1C(=O)Nc2cccc3ccccc23)c4cccc
    c4    		 (2~{R},4~{R})-1-ethanoyl-~{N}-naphthalen-1-yl-4-phenyl-pyrrolidine-2-carboxamide
    9952
    82R
    ZINC000118913798    		 4 C27 H44 O4 InChI=1S/C27H44O4/c1-15-7
    -10-27(30-14-15)16(2)24-2
    2(31-27)12-21-19-6-5-17-1
    1-18(28)8-9-25(17,3)20(19
    )13-23(29)26(21,24)4/h15-
    24,28-29H,5-14H2,1-4H3/t1
    5-,16+,17+,18+,19-,20+,21
    +,22+,23-,24+,25+,26-,27-
    /m1/s1;
    BQNMOLSYHYSCMS-TUUYSWIFSA-N    		 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C
    [C@@H]4[C@@]3([C@@H](C[C@H]5[C@H]4CC[C@@
    H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1; CC1
    CCC2(C(C3C(O2)CC4C3(C(CC5C4CCC6C5(CCC(C6
    )O)C)O)C)C)OC1; C[C@@H]1CC[C@@]2(OC1)O[C
    @H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C
    @]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@H]3[C@@
    H]2C; C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5
    CC[CH]6C[CH](O)CC[C]6(C)[CH]5C[CH](O)[C]
    4(C)[CH]3[CH]2C    		 (1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-10,16-diol;
    rockogenin
    9953
    82S
    ZINC000049942690    		 2 C10 H17 Br InChI=1S/C10H17Br/c1-9(2)
    7-4-5-10(9,3)8(11)6-7/h7-
    8H,4-6H2,1-3H3/t7-,8-,10+
    /m1/s1;
    OTOQMOVZIUGCQE-MRTMQBJTSA-N    		 CC1(C2CCC1(C(C2)Br)C)C; CC1(C)[C@@H]2CC[
    C@@]1(C)[C@H](Br)C2; C1(C2(CCC(C1)C2(C)C
    )C)Br; C[C@@]12CC[C@@H](C1(C)C)C[C@H]2Br
    ; CC1(C)[CH]2CC[C]1(C)[CH](Br)C2    		 (1R,2R,4R)-2-bromo-1,7,7-trimethylbicyclo[2.2.1]heptane
    9954
    82T
    ZINC000032839018    		 2 C23 H48 N O7 P InChI=1S/C23H48NO7P/c1-2-
    3-4-5-6-7-8-9-10-11-12-13
    -14-15-16-17-23(26)29-20-
    22(25)21-31-32(27,28)30-1
    9-18-24/h22,25H,2-21,24H2
    ,1H3,(H,27,28)/t22-/m1/s1;
    BBYWOYAFBUOUFP-JOCHJYFZSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(
    =O)OCCN; CCCCCCCCCCCCCCCCCC(=O)OC[C@H](C
    OP(=O)(O)OCCN)O; CCCCCCCCCCCCCCCCCC(=O)O
    C[C@@H](O)CO[P](O)(=O)OCCN; CCCCCCCCCCCC
    CCCCCC(=O)OCC(COP(=O)(O)OCCN)O    		 [(2R)-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-oxidanyl-propyl] octadecanoate
    9955
    82U
    CHEMBL1072
    DB00887
    ZINC000003813061    		 7 C17 H20 N2 O5 S InChI=1S/C17H20N2O5S/c1-2
    -3-9-19-14-10-12(17(20)21
    )11-15(25(18,22)23)16(14)
    24-13-7-5-4-6-8-13/h4-8,1
    0-11,19H,2-3,9H2,1H3,(H,2
    0,21)(H2,18,22,23);
    MAEIEVLCKWDQJH-UHFFFAOYSA-N    		 CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O
    )O; O=S(N)(=O)c1cc(cc(NCCCC)c1Oc1ccccc1)
    C(=O)O; CCCCNc1cc(cc(c1Oc2ccccc2)[S](N)(
    =O)=O)C(O)=O    		 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid
    9956
    82V
    CHEMBL2322228
    ZINC000101661736    		 4 C19 H17 N O5 S InChI=1S/C19H17NO5S/c21-1
    4-10-17(20-3-5-22-6-4-20)
    25-18-13(11-26-19(14)18)1
    2-1-2-15-16(9-12)24-8-7-2
    3-15/h1-2,9-11H,3-8H2;
    BYTKNUOMWLJVNQ-UHFFFAOYSA-N    		 c1cc2c(cc1c3csc4c3OC(=CC4=O)N5CCOCC5)OCC
    O2; O=C1C=C(Oc2c1scc2c3ccc4OCCOc4c3)N5CC
    OCC5; C1COCCN1C2=CC(c3c(O2)c(cs3)c5ccc4O
    CCOc4c5)=O    		 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholin-4-yl)-7H-thieno[3,2-b]pyran-7-one
    9957
    82W    		 1 C28 H37 N O8 InChI=1S/C28H37NO8/c1-13-
    11-14(2)28-17(12-20(34-5)
    27(33)35-23(13)16(4)30)8-
    9-18-21(28)22(31)15(3)24(
    25(18)37-28)36-26(32)19-7
    -6-10-29-19/h6-11,13,15-1
    8,20-25,29-31H,12H2,1-5H3
    /b14-11+/t13-,15-,16-,17-
    ,18-,20+,21+,22-,23+,24-,
    25-,28+/m1/s1;
    YEUSSARNQQYBKH-SIMZXIQRSA-N    		 C[C@@H]1/C=C(/[C@]23[C@@H](C[C@@H](C(=O)
    O[C@@H]1[C@@H](C)O)OC)C=C[C@@H]4[C@H]2[C
    @@H]([C@H]([C@H]([C@@H]4O3)OC(=O)c5ccc[n
    H]5)C)O)\C; CO[CH]1C[CH]2C=C[CH]3[CH]4O[
    C]2([CH]3[CH](O)[CH](C)[CH]4OC(=O)c5[nH]
    ccc5)C(=C[CH](C)[CH](OC1=O)[CH](C)O)C; C
    O[C@H]1C[C@H]2C=C[C@H]3[C@H]4O[C@@]2([C@
    @H]3[C@H](O)[C@@H](C)[C@H]4OC(=O)c5[nH]c
    cc5)C(=C/[C@@H](C)[C@H](OC1=O)[C@@H](C)O
    )/C; CC1C=C(C23C(CC(C(=O)OC1C(C)O)OC)C=C
    C4C2C(C(C(C4O3)OC(=O)c5ccc[nH]5)C)O)C    		 [(1~{S},3~{R},4~{R},5~{R},6~{R},7~{S},8~{R},11~{S},13~{S},16~{S},17~{R},18~{E})-13-methoxy-5,17,19-trimethyl-6-oxidanyl-16-[(1~{R})-1-oxidanylethyl]-14-oxidanylidene-2,15-dioxatetracyclo[9.8.0.0^{1,7}.0^{3,8}]nonadeca-9,18-dien-4-yl] 1~{H}-pyrrole-2-carboxylate
    9958
    82X
    CHEMBL558143
    ZINC000039289518    		 1 C28 H21 Cl2 N O4 S InChI=1S/C28H21Cl2NO4S/c1
    -15(2)27-20(26(31-35-27)2
    5-21(29)7-4-8-22(25)30)14
    -34-19-10-9-17-12-23(36-2
    4(17)13-19)16-5-3-6-18(11
    -16)28(32)33/h3-13,15H,14
    H2,1-2H3,(H,32,33);
    WPHVYHBQJIXGIJ-UHFFFAOYSA-N    		 CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc4cc
    (sc4c3)c5cccc(c5)C(=O)O; CC(C)c1onc(c1CO
    c2ccc3cc(sc3c2)c4cccc(c4)C(O)=O)c5c(Cl)c
    ccc5Cl; Clc1cccc(Cl)c1c2noc(c2COc5ccc3c(
    sc(c3)c4cccc(C(=O)O)c4)c5)C(C)C    		 3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid
    9959
    82Y
    ZINC000584905435    		 4 C18 H16 N2 O5 S InChI=1S/C18H16N2O5S/c21-
    14-9-15(20-5-7-24-8-6-20)
    25-16-13(10-26-17(14)16)1
    1-1-3-12(4-2-11)18(22)19-
    23/h1-4,9-10,23H,5-8H2,(H
    ,19,22);
    SEKOPSVILCFYRX-UHFFFAOYSA-N    		 c1cc(ccc1c2csc3c2OC(=CC3=O)N4CCOCC4)C(=O
    )NO; ONC(=O)c1ccc(cc1)c2csc3C(=O)C=C(Oc2
    3)N4CCOCC4; c1cc(ccc1C(NO)=O)c2c3c(sc2)C
    (C=C(O3)N4CCOCC4)=O    		 N-hydroxy-4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzamide
    9960
    82Z    		 2 C27 H35 Cl N2 O7 InChI=1S/C27H35ClN2O7/c1-
    15-7-6-8-22(35-4)21(32)13
    -23(37-27(29)34)17(3)10-1
    6(2)20(31)14-25(33)30-19-
    11-18(9-15)12-24(36-5)26(
    19)28/h6-8,10-12,17,20,22
    -23,31H,9,13-14H2,1-5H3,(
    H2,29,34)(H,30,33)/b8-6?,
    15-7+,16-10+/t17-,20-,22+
    ,23-/m0/s1;
    ZVEKPDFJWUKDJA-RWGYLTEZSA-N    		 C[C@H]1/C=C(/[C@H](CC(=O)Nc2cc(cc(c2Cl)O
    C)C/C(=C/C=C/[C@H](C(=O)C[C@@H]1OC(=O)N)
    OC)/C)O)\C; CO[CH]1C=CC=C(C)Cc2cc(NC(=O)
    C[CH](O)C(=C[CH](C)[CH](CC1=O)OC(N)=O)C)
    c(Cl)c(OC)c2; CO[C@@H]1\C=C\C=C(/C)Cc2cc
    (NC(=O)C[C@H](O)\C(=C\[C@H](C)[C@H](CC1=
    O)OC(N)=O)C)c(Cl)c(OC)c2; CC1C=C(C(CC(=O
    )Nc2cc(cc(c2Cl)OC)CC(=CC=CC(C(=O)CC1OC(=
    O)N)OC)C)O)C    		 [(5S,6E,8S,9S,12R,13E,15E)-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5-oxidanyl-3,11-bis(oxidanylidene)-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaen-9-yl] carbamate
    9961
    830
    CHEMBL495624    		 1 C17 H18 K2 N O5 P InChI=1S/C17H20NO5P.2K/c1
    9-17(13-24(20,21)22)18-11
    -5-7-14-6-4-10-16(12-14)2
    3-15-8-2-1-3-9-15;;/h1-4,
    6,8-10,12H,5,7,11,13H2,(H
    ,18,19)(H2,20,21,22);;/q;
    2*+1/p-2;
    VIIVNJCQPLUIGT-UHFFFAOYSA-L    		 c1ccc(cc1)Oc2cccc(c2)CCCNC(=O)CP(=O)(O[K
    ])O[K]; [K]O[P](=O)(CC(=O)NCCCc1cccc(Oc2
    ccccc2)c1)O[K]; [K]OP(=O)(O[K])CC(=O)NCC
    Cc2cc(Oc1ccccc1)ccc2    		 dipotassium (2-oxo-2-{[3-(3-phenoxyphenyl)propyl]amino}ethyl)phosphonate
    9962
    831
    CHEMBL1087397
    ZINC000044669088    		 2 C29 H24 F3 N5 O InChI=1S/C29H24F3N5O/c1-3
    6(2)18-19-9-11-20(12-10-1
    9)25-17-34-37-26(13-14-33
    -27(25)37)21-5-4-8-24(16-
    21)35-28(38)22-6-3-7-23(1
    5-22)29(30,31)32/h3-17H,1
    8H2,1-2H3,(H,35,38);
    AIWJVLQNYNCDSL-UHFFFAOYSA-N    		 CN(C)Cc1ccc(cc1)c2cnn3c2nccc3c4cccc(c4)N
    C(=O)c5cccc(c5)C(F)(F)F; CN(C)Cc1ccc(cc1
    )c2cnn3c(ccnc23)c4cccc(NC(=O)c5cccc(c5)C
    (F)(F)F)c4; FC(F)(F)c1cccc(c1)C(=O)Nc5cc
    cc(c2ccnc3c(cnn23)c4ccc(cc4)CN(C)C)c5    		 N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide
    9963
    833    		 4 C11 H11 N3 O2 InChI=1S/C11H11N3O2/c1-14
    -11(12)5-8(13-14)7-2-3-9-
    10(4-7)16-6-15-9/h2-5H,6,
    12H2,1H3;
    AHTNDUQVQKCVGH-UHFFFAOYSA-N    		 O1c2ccc(cc2OC1)c3nn(c(N)c3)C; Cn1c(cc(n1
    )c2ccc3c(c2)OCO3)N; Cn1nc(cc1N)c2ccc3OCO
    c3c2    		 3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine
    9964
    834
    ZINC000034391431    		 2 C23 H24 Cl N3 O3 InChI=1S/C23H24ClN3O3/c1-
    13(2)20-15(4)25-22(17-7-5
    -6-8-18(17)24)27(20)26-23
    (28)16-9-10-19-21(14(16)3
    )30-12-11-29-19/h5-10,13H
    ,11-12H2,1-4H3,(H,26,28);
    XLNQTHXOKGRTAL-UHFFFAOYSA-N    		 Clc1ccccc1c2nc(c(n2NC(=O)c4ccc3OCCOc3c4C
    )C(C)C)C; Cc1c(ccc2c1OCCO2)C(=O)Nn3c(c(n
    c3c4ccccc4Cl)C)C(C)C; CC(C)c1n(NC(=O)c2c
    cc3OCCOc3c2C)c(nc1C)c4ccccc4Cl    		 N-[2-(2-chlorophenyl)-4-methyl-5-(1-methylethyl)-1H-imidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;
    N-(2-(2-chlorophenyl)-5-isopropyl-4-methyl-1H-imidazol-1-yl)-5-methyl-2,3-dihyrobenzo[b][1,4]dioxine-6-carboxamide
    9965
    835
    ZINC000113477077    		 1 C14 H14 N4 O3 InChI=1S/C14H14N4O3/c1-7-
    16-9-4-2-3-8(15)12(9)14(2
    1)18(7)10-5-6-11(19)17-13
    (10)20/h2-4,10H,5-6,15H2,
    1H3,(H,17,19,20)/t10-/m0/
    s1;
    RSNPAKAFCAAMBH-JTQLQIEISA-N    		 CC1=Nc2cccc(c2C(=O)N1C3CCC(=O)NC3=O)N; C
    C1=Nc2cccc(N)c2C(=O)N1[CH]3CCC(=O)NC3=O;
    CC1=Nc2cccc(c2C(=O)N1[C@H]3CCC(=O)NC3=O
    )N; CC1=Nc2cccc(N)c2C(=O)N1[C@H]3CCC(=O)
    NC3=O    		 (3S)-3-(5-azanyl-2-methyl-4-oxidanylidene-quinazolin-3-yl)piperidine-2,6-dione;
    (3S)-3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
    9966
    836    		 4 C26 H24 F3 N7 O3 InChI=1S/C26H24F3N7O3/c1-
    33(25(37)20-8-7-17(36(38)
    39)15-21(20)26(27,28)29)1
    6-10-13-35(14-11-16)24-19
    -6-4-3-5-18(19)23(31-32-2
    4)22-9-12-30-34(22)2/h3-9
    ,12,15-16H,10-11,13-14H2,
    1-2H3;
    ZDEZQXNVPSUJHK-UHFFFAOYSA-N    		 Cn1c(ccn1)c2c3ccccc3c(nn2)N4CCC(CC4)N(C)
    C(=O)c5ccc(cc5C(F)(F)F)[N+](=O)[O-]; Cn1
    nccc1c2nnc(N3CCC(CC3)N(C)C(=O)c4ccc(cc4C
    (F)(F)F)[N+]([O-])=O)c5ccccc25    		 N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide
    9967
    837
    CHEMBL2326952
    ZINC000101661755    		 2 C20 H19 N O5 S InChI=1S/C20H19NO5S/c1-2-
    25-20(23)14-5-3-13(4-6-14
    )15-12-27-19-16(22)11-17(
    26-18(15)19)21-7-9-24-10-
    8-21/h3-6,11-12H,2,7-10H2
    ,1H3;
    VRBZWFAUTHKRBB-UHFFFAOYSA-N    		 CCOC(=O)c1ccc(cc1)c2csc3C(=O)C=C(Oc23)N4
    CCOCC4; c1cc(C(OCC)=O)ccc1c2csc4c2OC(N3C
    COCC3)=CC4=O; CCOC(=O)c1ccc(cc1)c2csc3c2
    OC(=CC3=O)N4CCOCC4    		 ethyl 4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzoate
    9968
    838
    CHEMBL4084776
    ZINC000584905351    		 1 C30 H44 N4 O6 InChI=1S/C30H44N4O6/c1-18
    (2)26-28(36)31-20(4)29(37
    )34-16-10-14-24(33-34)30(
    38)40-21(5)23-13-9-12-22(
    17-23)11-7-8-15-25(39-6)1
    9(3)27(35)32-26/h7,9,11-1
    3,17-21,24-26,33H,8,10,14
    -16H2,1-6H3,(H,31,36)(H,3
    2,35)/b11-7+/t19-,20+,21-
    ,24+,25-,26+/m1/s1;
    BSBCQRNFTUWDHR-GUUAQPORSA-N    		 CC1c2cccc(c2)C=CCCC(C(C(=O)NC(C(=O)NC(C(
    =O)N3CCCC(N3)C(=O)O1)C)C(C)C)C)OC; C[C@@
    H]1c2cccc(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)C)C(C)C)C)OC; CO[CH]1CCC=Cc2cccc(c2)[
    CH](C)OC(=O)[CH]3CCC[N](N3)C(=O)[CH](C)N
    C(=O)[CH](NC(=O)[CH]1C)C(C)C; N21C(C(NC(
    C(NC(=O)C(C)C(CCC=Cc3cc(C(OC(C(N1)CCC2)=
    O)C)ccc3)OC)C(C)C)=O)C)=O; CO[C@@H]1CC/C
    =C/c2cccc(c2)[C@@H](C)OC(=O)[C@@H]3CCC[N
    @@](N3)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[
    C@@H]1C)C(C)C    		 18-methoxy-2,11,17-trimethyl-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
    9969
    839
    CHEMBL462170
    DB07265
    ZINC000016052180    		 1 C23 H16 N2 O5 InChI=1S/C23H16N2O5/c26-1
    3-6-7-16-15(10-13)19-17(2
    5(16)9-8-18(27)28)11-14(1
    2-4-2-1-3-5-12)20-21(19)2
    3(30)24-22(20)29/h1-7,10-
    11,26H,8-9H2,(H,27,28)(H,
    24,29,30);
    JDARUOOLJCFUOY-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc3c(c4cc(ccc4n3CCC(=O)O)O)c
    5c2C(=O)NC5=O; OC(=O)CCn1c2ccc(O)cc2c3c1
    cc(c4ccccc4)c5C(=O)NC(=O)c35; O=C5c4c2c1
    cc(O)ccc1n(c2cc(c3ccccc3)c4C(=O)N5)CCC(=
    O)O    		 3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL-6(1H)-YL)PROPANOIC ACID
    9970
    83A
    CHEMBL4437824
    ZINC000205771765    		 8 C20 H22 N6 O6 InChI=1S/C20H22N6O6/c21-2
    0-25-16-13(18(30)26-20)9-
    12(23-16)7-8-22-11-3-1-10
    (2-4-11)17(29)24-14(19(31
    )32)5-6-15(27)28/h1-4,9,1
    4,22H,5-8H2,(H,24,29)(H,2
    7,28)(H,31,32)(H4,21,23,2
    5,26,30)/t14-/m0/s1;
    UFNWIIALSMNORN-AWEZNQCLSA-N    		 NC1=Nc2[nH]c(CCNc3ccc(cc3)C(=O)N[CH](CCC
    (O)=O)C(O)=O)cc2C(=O)N1; NC1=Nc2[nH]c(CC
    Nc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)
    cc2C(=O)N1; c1cc(ccc1C(=O)NC(CCC(=O)O)C(
    =O)O)NCCc2cc3c([nH]2)N=C(NC3=O)N; c31c(N
    =C(NC1=O)N)nc(CCNc2ccc(C(=O)NC(C(=O)O)CC
    C(O)=O)cc2)c3; c1cc(ccc1C(=O)N[C@@H](CCC
    (=O)O)C(=O)O)NCCc2cc3c([nH]2)N=C(NC3=O)N    		 N-(4-{[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]amino}benzene-1-carbonyl)-L-glutamic acid;
    antifolate AGF183
    9971
    83B
    CHEMBL4091122    		 1 C10 H22 O7 P2 InChI=1S/C10H22O7P2/c1-9(
    2)5-4-6-10(3)7-8-16-19(14
    ,15)17-18(11,12)13/h5,10H
    ,4,6-8H2,1-3H3,(H,14,15)(
    H2,11,12,13)/t10-/m0/s1;
    MDPFRHMROKBMSH-JTQLQIEISA-N    		 C[CH](CCO[P](O)(=O)O[P](O)(O)=O)CCC=C(C)
    C; CC(CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O; C
    [C@H](CCO[P](O)(=O)O[P](O)(O)=O)CCC=C(C)
    C; C[C@@H](CCC=C(C)C)CCOP(=O)(O)OP(=O)(O
    )O    		 [(3S)-3,7-dimethyloct-6-enyl] phosphono hydrogen phosphate
    9972
    83D    		 4 C14 H11 F O3 InChI=1S/C14H11FO3/c15-14
    (10-1-3-11(16)4-2-10)7-9-
    5-12(17)8-13(18)6-9/h1-8,
    16-18H/b14-7-;
    PNBPFKSSWYNPPD-AUWJEWJLSA-N    		 Oc1ccc(cc1)/C(F)=C/c2cc(O)cc(O)c2; c1cc(
    ccc1/C(=C/c2cc(cc(c2)O)O)/F)O; c1cc(ccc1
    C(=Cc2cc(cc(c2)O)O)F)O; Oc1ccc(cc1)C(F)=
    Cc2cc(O)cc(O)c2; c1c(cc(cc1O)/C=C(/c2ccc
    (cc2)O)F)O    		 5-[(Z)-2-fluoro-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
    9973
    83E    		 1 C49 H67 N5 O6 InChI=1S/C49H67N5O6/c1-32
    (2)28-40(51-48(58)41(29-3
    3(3)4)52-49(59)46(34(5)6)
    53(7)8)47(57)50-39(25-22-
    35-16-12-10-13-17-35)26-2
    7-44(55)54-42(43(60-9)31-
    45(54)56)30-36-20-23-38(2
    4-21-36)37-18-14-11-15-19
    -37/h10-21,23-24,31-34,39
    -42,46H,22,25-30H2,1-9H3,
    (H,50,57)(H,51,58)(H,52,5
    9)/t39-,40-,41-,42-,46-/m
    0/s1;
    JLQMIAJVDKBAJR-BFALPNPBSA-N    		 COC1=CC(=O)N([CH]1Cc2ccc(cc2)c3ccccc3)C(
    =O)CC[CH](CCc4ccccc4)NC(=O)[CH](CC(C)C)N
    C(=O)[CH](CC(C)C)NC(=O)[CH](C(C)C)N(C)C;
    COC1=CC(=O)N([C@H]1Cc2ccc(cc2)c3ccccc3)
    C(=O)CC[C@H](CCc4ccccc4)NC(=O)[C@H](CC(C
    )C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)
    N(C)C; O=C(CCC(CCc1ccccc1)NC(=O)C(CC(C)C
    )NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N(C)C)N1C(
    =O)C=C(OC)C1Cc1ccc(cc1)c1ccccc1; CC(C)CC
    (C(=O)NC(CCc1ccccc1)CCC(=O)N2C(C(=CC2=O)
    OC)Cc3ccc(cc3)c4ccccc4)NC(=O)C(CC(C)C)NC
    (=O)C(C(C)C)N(C)C; CC(C)C[C@@H](C(=O)N[C
    @@H](CCc1ccccc1)CCC(=O)N2[C@H](C(=CC2=O)
    OC)Cc3ccc(cc3)c4ccccc4)NC(=O)[C@H](CC(C)
    C)NC(=O)[C@H](C(C)C)N(C)C    		 N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[([1,1'-biphenyl]-4-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide
    9974
    83F    		 2 C23 H40 N4 O6 InChI=1S/C23H40N4O6/c1-13
    (2)18(26-22(32)33-23(4,5)
    6)21(31)27-11-14(3)9-17(2
    7)20(30)25-16(12-28)10-15
    -7-8-24-19(15)29/h13-18,2
    8H,7-12H2,1-6H3,(H,24,29)
    (H,25,30)(H,26,32)/t14-,1
    5-,16-,17-,18-/m0/s1;
    CUINDADQQONHSA-ATIWLJMLSA-N    		 CC1CC(N(C1)C(=O)C(C(C)C)NC(=O)OC(C)(C)C)
    C(=O)NC(CC2CCNC2=O)CO; CC(C)[C@H](NC(=O)
    OC(C)(C)C)C(=O)N1C[C@@H](C)C[C@H]1C(=O)N
    [C@H](CO)C[C@@H]2CCNC2=O; CC(C)[CH](NC(=
    O)OC(C)(C)C)C(=O)N1C[CH](C)C[CH]1C(=O)N[
    CH](CO)C[CH]2CCNC2=O; C[C@H]1C[C@H](N(C1
    )C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C(=O)N
    [C@@H](C[C@@H]2CCNC2=O)CO    		 tert-butyl-N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]carbamate;
    tert-butyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]carbamate
    9975
    83G
    CHEMBL337301
    ZINC000003649002    		 14 C22 H22 N4 O4 InChI=1S/C22H22N4O4/c1-14
    -13-25(21(28)15-6-4-3-5-7
    -15)10-11-26(14)22(29)19(
    27)16-12-24-20-18(16)17(3
    0-2)8-9-23-20/h3-9,12,14H
    ,10-11,13H2,1-2H3,(H,23,2
    4)/t14-/m1/s1;
    OKGPFTLYBPQBIX-CQSZACIVSA-N    		 C[C@@H]1CN(CCN1C(=O)C(=O)c2c[nH]c3c2c(cc
    n3)OC)C(=O)c4ccccc4; COc1ccnc2[nH]cc(C(=
    O)C(=O)N3CCN(C[CH]3C)C(=O)c4ccccc4)c12;
    COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[C@H]3C
    )C(=O)c4ccccc4)c12; CC1CN(CCN1C(=O)C(=O)
    c2c[nH]c3c2c(ccn3)OC)C(=O)c4ccccc4; C(N1
    CCN(CC1C)C(=O)c2ccccc2)(C(c3cnc4c3c(ccn4
    )OC)=O)=O    		 1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
    9976
    83H
    CHEMBL223147
    DB07266
    ZINC000040584963    		 2 C21 H24 N4 O InChI=1S/C21H24N4O/c1-5-2
    5-17-9-14-13-8-6-7-12-11(
    2)23-24-19(12)18(13)22-16
    (14)10-15(17)21(3,4)20(25
    )26/h9-10,22H,5-8H2,1-4H3
    ,(H,23,24);
    AOMMPEGZDRAGRC-UHFFFAOYSA-N    		 CCN1C(=O)C(C)(C)c2cc3[nH]c4c(CCCc5c(C)n[
    nH]c45)c3cc12; O=C3N(c2cc1c5c(nc1cc2C3(C
    )C)c4nnc(c4CCC5)C)CC; CCN1c2cc3c(cc2C(C1
    =O)(C)C)[nH]c-4c3CCCc5c4[nH]nc5C    		 8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1H)-one;
    8-Ethyl-2,5,6,12-tetrahydro-3,10,10-trimethyl-9-oxo-pyrazolo[4'3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indole
    9977
    83I
    CHEMBL3187729
    ZINC000001845882    		 4 C6 H9 Cl O3 InChI=1S/C6H9ClO3/c1-2-10
    -6(9)3-5(8)4-7/h2-4H2,1H3;
    OHLRLMWUFVDREV-UHFFFAOYSA-N    		 CCOC(=O)CC(=O)CCl ethyl 4-chloranyl-3-oxidanylidene-butanoate
    9978
    83J
    CHEMBL3301620
    DB14675
    ZINC000034815611    		 7 C24 H23 N7 O4 InChI=1S/C24H23N7O4/c1-15
    -27-14-31(28-15)22-20-19(
    18(35-2)13-26-22)17(12-25
    -20)21(32)24(34)30-10-8-2
    9(9-11-30)23(33)16-6-4-3-
    5-7-16/h3-7,12-14,25H,8-1
    1H2,1-2H3;
    QRPZBKAMSFHVRW-UHFFFAOYSA-N    		 C1CN(CCN1C(c2ccccc2)=O)C(=O)C(c5c4c(c(n3
    cnc(C)n3)ncc4OC)nc5)=O; Cc1ncn(n1)c2c3c(
    c(c[nH]3)C(=O)C(=O)N4CCN(CC4)C(=O)c5cccc
    c5)c(cn2)OC; COc1cnc(n2cnc(C)n2)c3[nH]cc
    (C(=O)C(=O)N4CCN(CC4)C(=O)c5ccccc5)c13    		 1-[4-(benzenecarbonyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
    9979
    83K    		 1 C45 H64 N6 O6 InChI=1S/C45H64N6O6/c1-28
    (2)23-36(48-44(55)37(24-2
    9(3)4)49-45(56)42(30(5)6)
    50(7)8)43(54)47-33(20-19-
    31-15-11-10-12-16-31)21-2
    2-40(52)51-38(39(57-9)26-
    41(51)53)25-32-27-46-35-1
    8-14-13-17-34(32)35/h10-1
    8,26-30,33,36-38,42,46H,1
    9-25H2,1-9H3,(H,47,54)(H,
    48,55)(H,49,56)/t33-,36-,
    37-,38-,42-/m0/s1;
    YMHSWXIOFQGBAE-SDOACRIHSA-N    		 COC1=CC(=O)N([CH]1Cc2c[nH]c3ccccc23)C(=O
    )CC[CH](CCc4ccccc4)NC(=O)[CH](CC(C)C)NC(
    =O)[CH](CC(C)C)NC(=O)[CH](C(C)C)N(C)C; C
    C(C)CC(C(=O)NC(CCc1ccccc1)CCC(=O)N2C(C(=
    CC2=O)OC)Cc3c[nH]c4c3cccc4)NC(=O)C(CC(C)
    C)NC(=O)C(C(C)C)N(C)C; COC1=CC(=O)N([C@H
    ]1Cc2c[nH]c3ccccc23)C(=O)CC[C@H](CCc4ccc
    cc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)
    C)NC(=O)[C@H](C(C)C)N(C)C; O=C(CCC(CCc1c
    cccc1)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=
    O)C(C(C)C)N(C)C)N1C(=O)C=C(OC)C1Cc1c[NH]
    c2ccccc12; CC(C)C[C@@H](C(=O)N[C@@H](CCc
    1ccccc1)CCC(=O)N2[C@H](C(=CC2=O)OC)Cc3c[
    nH]c4c3cccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C
    @H](C(C)C)N(C)C    		 N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[(1H-indol-3-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide
    9980
    83L    		 2 C30 H18 Fe N6 InChI=1S/C30H18N6.Fe/c1-3
    -7-19(8-4-1)29-21-11-15-2
    5(31-21)35-27-17-13-23(33
    -27)30(20-9-5-2-6-10-20)2
    4-14-18-28(34-24)36-26-16
    -12-22(29)32-26;/h1-18H;/
    q-2;+2;
    FHPBTODBIDSABC-UHFFFAOYSA-N    		 c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7N
    =C8[N]5=C(C=C8)C(=C9N6C(=N4)C=C9)c1ccccc
    1; [Fe]1[N@@]2C3=NC4=NC(=C(c5ccccc5)c6cc
    c(N=C7C=CC(=N7)C(=C2C=C3)c8ccccc8)n16)C=
    C4; [Fe]1[N]2C3=NC4=NC(=C(c5ccccc5)c6ccc
    (N=C7C=CC(=N7)C(=C2C=C3)c8ccccc8)n16)C=C
    4    		 10,20-Diphenyl-5,15-diaza-porphyrin containing FE
    9981
    83M
    ZINC000584905359    		 1 C34 H54 N6 O7 InChI=1S/C34H54N6O7/c1-2-
    3-4-5-6-7-8-9-10-11-12-13
    -30(43)38-27(34(46)47)18-
    19-31(44)39-28(22-24-14-1
    6-25(41)17-15-24)32-36-21
    -20-26(40-32)33(45)37-23-
    29(35)42/h14-17,26-28,41H
    ,2-13,18-23H2,1H3,(H2,35,
    42)(H,36,40)(H,37,45)(H,3
    8,43)(H,39,44)(H,46,47)/t
    26-,27-,28+/m0/s1;
    DGAYEIHJKULBKL-HZFUHODCSA-N    		 CCCCCCCCCCCCCC(=O)NC(CCC(=O)NC(Cc1ccc(cc
    1)O)C2=NCCC(N2)C(=O)NCC(=O)N)C(=O)O; CCC
    CCCCCCCCCCC(=O)N[CH](CCC(=O)N[CH](Cc1ccc
    (O)cc1)C2=NCC[CH](N2)C(=O)NCC(N)=O)C(O)=
    O; C(CCCCCCCC(NC(C(=O)O)CCC(=O)NC(Cc1ccc
    (O)cc1)C=2NC(C(NCC(N)=O)=O)CCN=2)=O)CCCC
    C; CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@
    H](Cc1ccc(O)cc1)C2=NCC[C@H](N2)C(=O)NCC(
    N)=O)C(O)=O; CCCCCCCCCCCCCC(=O)N[C@@H](C
    CC(=O)N[C@H](Cc1ccc(cc1)O)C2=NCC[C@H](N2
    )C(=O)NCC(=O)N)C(=O)O    		 N-[(1R)-1-{(6S)-6-[(2-amino-2-oxoethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl]-N~2~-tetradecanoyl-L-glutamine
    9982
    83N    		 2 C23 H40 N4 O7 InChI=1S/C23H40N4O7/c1-13
    (2)18(26-22(32)34-23(3,4)
    5)21(31)27-11-16(33-6)10-
    17(27)20(30)25-15(12-28)9
    -14-7-8-24-19(14)29/h13-1
    8,28H,7-12H2,1-6H3,(H,24,
    29)(H,25,30)(H,26,32)/t14
    -,15-,16-,17-,18-/m0/s1;
    AUPBHARHTRTBTF-ATIWLJMLSA-N    		 CC(C)[C@@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[
    C@@H](C[C@@H]2CCNC2=O)CO)OC)NC(=O)OC(C)(
    C)C; CO[CH]1C[CH](N(C1)C(=O)[CH](NC(=O)O
    C(C)(C)C)C(C)C)C(=O)N[CH](CO)C[CH]2CCNC2
    =O; CO[C@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=
    O)OC(C)(C)C)C(C)C)C(=O)N[C@H](CO)C[C@@H]
    2CCNC2=O; CC(C)C(C(=O)N1CC(CC1C(=O)NC(CC
    2CCNC2=O)CO)OC)NC(=O)OC(C)(C)C    		 tert-butyl-N-[(2S)-1-[(2S,4S)-4-methoxy-2-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate;
    tert-butyl-N-[(2S)-1-[(2S,4S)-4-methoxy-2-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate
    9983
    83O
    CHEMBL4284682
    ZINC000006119233    		 1 C5 H8 N4 O2 InChI=1S/C5H8N4O2/c6-3(5(
    10)11)1-4-7-2-8-9-4/h2-3H
    ,1,6H2,(H,10,11)(H,7,8,9)
    /t3-/m0/s1;
    CAPORZWUTKSILW-VKHMYHEASA-N    		 N[C@@H](Cc1[nH]cnn1)C(O)=O; c1[nH]c(nn1)
    C[C@@H](C(=O)O)N; c1[nH]c(nn1)CC(C(=O)O)
    N; N[CH](Cc1[nH]cnn1)C(O)=O    		 (2S)-2-azanyl-3-(4H-1,2,4-triazol-3-yl)propanoic acid
    9984
    83P
    CHEMBL4850816
    ZINC000205123432    		 1 C27 H24 N6 O3 InChI=1S/C27H24N6O3/c1-28
    -26(34)24-13-19-18-4-2-3-
    5-20(18)32-23(19)15-33(24
    )27(35)25-16(8-11-36-25)1
    4-31-17-6-7-21-22(12-17)3
    0-10-9-29-21/h2-12,24,31-
    32H,13-15H2,1H3,(H,28,34)
    /t24-/m1/s1;
    WHELPQVBBOUXAO-XMMPIXPASA-N    		 CNC(=O)C3Cc2c1c(cccc1)nc2CN3C(=O)c4occc4
    CNc5cc6c(cc5)nccn6; CNC(=O)C1Cc2c3ccccc3
    [nH]c2CN1C(=O)c4c(cco4)CNc5ccc6c(c5)nccn
    6; CNC(=O)[C@H]1Cc2c3ccccc3[nH]c2CN1C(=O
    )c4c(cco4)CNc5ccc6c(c5)nccn6; CNC(=O)[CH
    ]1Cc2c(CN1C(=O)c3occc3CNc4ccc5nccnc5c4)[
    nH]c6ccccc26; CNC(=O)[C@H]1Cc2c(CN1C(=O)
    c3occc3CNc4ccc5nccnc5c4)[nH]c6ccccc26    		 (R)-N-methyl-2-(3-((quinoxalin-6-ylamino)methyl)furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;
    (3R)-N-methyl-2-(3-{[(quinoxalin-6-yl)amino]methyl}furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxamide
    9985
    83Q
    CHEMBL4789106    		 4 C17 H21 Cl2 N5 S InChI=1S/C17H21Cl2N5S/c1-
    17(10-20)5-7-24(8-6-17)13
    -9-22-16(15(21)23-13)25-1
    2-4-2-3-11(18)14(12)19/h2
    -4,9H,5-8,10,20H2,1H3,(H2
    ,21,23);
    HFZSVNQUAOVFHI-UHFFFAOYSA-N    		 CC1(CN)CCN(CC1)c2cnc(Sc3cccc(Cl)c3Cl)c(N
    )n2; CC1(CCN(CC1)c2cnc(c(n2)N)Sc3cccc(c3
    Cl)Cl)CN    		 6-[4-(aminomethyl)-4-methyl-piperidin-1-yl]-3-[2,3-bis(chloranyl)phenyl]sulfanyl-pyrazin-2-amine
    9986
    83R
    CHEMBL219828
    ZINC000001482032    		 3 C12 H8 S InChI=1S/C12H8S/c1-3-7-11
    -9(5-1)10-6-2-4-8-12(10)1
    3-11/h1-8H;
    IYYZUPMFVPLQIF-UHFFFAOYSA-N    		 c1ccc2c(c1)c3ccccc3s2; s1c2ccccc2c3ccccc
    13    		 dibenzothiophene
    9987
    83S    		 4 C19 H19 N O3 InChI=1S/C19H19NO3/c1-12(
    2)16-8-17(18(22)7-15(16)1
    1-21)19(23)20-9-13-5-3-4-
    6-14(13)10-20/h3-8,11-12,
    22H,9-10H2,1-2H3;
    SVCSVCKMYMUSOV-UHFFFAOYSA-N    		 CC(C)c1cc(c(O)cc1C=O)C(=O)N2Cc3ccccc3C2;
    CC(C)c1cc(c(cc1C=O)O)C(=O)N2Cc3ccccc3C2
    ; C2c1c(cccc1)CN2C(c3cc(C(C)C)c(C=O)cc3O
    )=O    		 5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylbenzaldehyde
    9988
    83T
    CHEMBL3220926
    ZINC000169324321    		 1 C24 H31 N3 O3 InChI=1S/C24H31N3O3/c1-15
    (2)30-24(29)26-22-12-16(3
    )27(17(4)28)23-11-10-20(1
    3-21(22)23)19-8-6-18(7-9-
    19)14-25-5/h6-11,13,15-16
    ,22,25H,12,14H2,1-5H3,(H,
    26,29)/t16-,22+/m0/s1;
    PXCIUCWFKRTXSJ-KSFYIVLOSA-N    		 CNCc1ccc(cc1)c2ccc3N([CH](C)C[CH](NC(=O)
    OC(C)C)c3c2)C(C)=O; CNCc1ccc(cc1)c2ccc3N
    ([C@@H](C)C[C@@H](NC(=O)OC(C)C)c3c2)C(C)
    =O; CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)CN
    C)NC(=O)OC(C)C; C[C@H]1C[C@H](c2cc(ccc2N
    1C(=O)C)c3ccc(cc3)CNC)NC(=O)OC(C)C; O=C(
    OC(C)C)NC3c2c(ccc(c1ccc(cc1)CNC)c2)N(C(=
    O)C)C(C3)C    		 propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
    9989
    83U
    CHEMBL335280
    ZINC000001688627    		 4 C12 H8 O S InChI=1S/C12H8OS/c13-14-1
    1-7-3-1-5-9(11)10-6-2-4-8
    -12(10)14/h1-8H;
    NGDPCAMPVQYGCW-UHFFFAOYSA-N    		 O=[S]1c2ccccc2c3ccccc13; c1ccc2c(c1)-c3c
    cccc3S2=O    		 dibenzothiophene 5-oxide
    9990
    83V    		 0 C12 H17 N O2 InChI=1S/C12H17NO2/c13-11
    (8-9-12(14)15)7-6-10-4-2-
    1-3-5-10/h1-5,11H,6-9,13H
    2,(H,14,15)/t11-/m0/s1;
    FXXGGVGRDTUZDT-NSHDSACASA-N    		 c1ccc(cc1)CCC(CCC(=O)O)N; O=C(O)CCC(N)CC
    c1ccccc1; N[CH](CCC(O)=O)CCc1ccccc1; c1c
    cc(cc1)CC[C@@H](CCC(=O)O)N; N[C@H](CCC(O
    )=O)CCc1ccccc1    		 (4S)-4-amino-6-phenylhexanoic acid
    9991
    83W    		 2 C25 H44 N4 O7 InChI=1S/C25H44N4O7/c1-15
    (35-24(2,3)4)19(28-23(34)
    36-25(5,6)7)22(33)29-12-8
    -9-18(29)21(32)27-17(14-3
    0)13-16-10-11-26-20(16)31
    /h15-19,30H,8-14H2,1-7H3,
    (H,26,31)(H,27,32)(H,28,3
    4)/t15-,16+,17+,18+,19+/m
    1/s1;
    FREYRXXGOYXVLM-BCYZHJNNSA-N    		 C[CH](OC(C)(C)C)[CH](NC(=O)OC(C)(C)C)C(=
    O)N1CCC[CH]1C(=O)N[CH](CO)C[CH]2CCNC2=O;
    C[C@@H](OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C
    )C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)C[C@@H]2
    CCNC2=O; C[C@H]([C@@H](C(=O)N1CCC[C@H]1C
    (=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OC(
    C)(C)C)OC(C)(C)C; CC(C(C(=O)N1CCCC1C(=O)
    NC(CC2CCNC2=O)CO)NC(=O)OC(C)(C)C)OC(C)(C
    )C    		 tert-butyl-N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-1-[(2S)-2-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;
    tert-butyl-N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-1-[(2S)-2-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
    9992
    83X
    CHEMBL452477
    ZINC000000157773    		 1 C8 H8 O4 InChI=1S/C8H8O4/c1-4(9)8-
    6(11)2-5(10)3-7(8)12/h2-3
    ,10-12H,1H3;
    XLEYFDVVXLMULC-UHFFFAOYSA-N    		 CC(=O)c1c(O)cc(O)cc1O; CC(=O)c1c(cc(cc1O
    )O)O    		 1-[2,4,6-tris(oxidanyl)phenyl]ethanone
    9993
    83Y    		 10 C6 H12 O8 S InChI=1S/C6H12O8S/c1-2-3(
    7)5(14-15(10,11)12)4(8)6(
    9)13-2/h2-9H,1H3,(H,10,11
    ,12)/t2-,3-,4+,5+,6+/m0/s
    1;
    PHTKRPBOKDCSPW-HGVZOGFYSA-N    		 CC1C(C(C(C(O1)O)O)OS(=O)(=O)O)O; C1(OC(C
    (C(C1O)OS(=O)(=O)O)O)C)O; C[C@H]1[C@@H](
    [C@H]([C@H]([C@@H](O1)O)O)OS(=O)(=O)O)O;
    C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[S](O)
    (=O)=O)[C@H]1O; C[CH]1O[CH](O)[CH](O)[CH
    ](O[S](O)(=O)=O)[CH]1O    		 3-O-sulfo-alpha-L-rhamnopyranose;
    6-deoxy-3-O-sulfo-alpha-L-mannopyranose;
    L-rhamnose-3-sulphate;
    3-O-sulfo-alpha-L-rhamnose;
    3-O-sulfo-L-rhamnose;
    3-O-sulfo-rhamnose
    9994
    83Z    		 10 C26 H34 Cl N O6 InChI=1S/C26H34ClNO6/c1-1
    5-7-6-8-23(33-4)22(31)13-
    20(29)16(2)10-17(3)21(30)
    14-25(32)28-19-11-18(9-15
    )12-24(34-5)26(19)27/h6-8
    ,10-12,16,20-21,23,29-30H
    ,9,13-14H2,1-5H3,(H,28,32
    )/b8-6?,15-7+,17-10+/t16-
    ,20-,21-,23+/m0/s1;
    FDXIJEQRVYBNHT-SCFILQMVSA-N    		 CO[CH]1C=CC=C(C)Cc2cc(NC(=O)C[CH](O)C(=C
    [CH](C)[CH](O)CC1=O)C)c(Cl)c(OC)c2; C[C@
    H]1/C=C(/[C@H](CC(=O)Nc2cc(cc(c2Cl)OC)C/
    C(=C/C=C/[C@H](C(=O)C[C@@H]1O)OC)/C)O)\C
    ; CC1C=C(C(CC(=O)Nc2cc(cc(c2Cl)OC)CC(=CC
    =CC(C(=O)CC1O)OC)C)O)C; CO[C@@H]1\C=C\C=
    C(/C)Cc2cc(NC(=O)C[C@H](O)\C(=C\[C@H](C)
    [C@@H](O)CC1=O)C)c(Cl)c(OC)c2    		 (5~{S},6~{E},8~{S},9~{S},12~{R},15~{E})-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5,9-bis(oxidanyl)-2-azabicyclo[16.3.1]docosa-1(21),6,15,18(22),19-pentaene-3,11-dione
    9995
    840
    CHEMBL1230599
    ZINC000102338424    		 1 C24 H25 N O8 InChI=1S/C24H25NO8/c1-20(
    7-6-14(28)25-15-12(26)4-3
    -11(16(15)29)17(30)31)13(
    27)5-8-22-9-23-10-24(23,1
    8(20)22)33-21(23,2)19(22)
    32/h3-5,8,18-19,26,29,32H
    ,6-7,9-10H2,1-2H3,(H,25,2
    8)(H,30,31)/t18-,19+,20-,
    21+,22-,23+,24-/m1/s1;
    TUHIUIGYYSZKCN-ACYPNERUSA-N    		 CC1(C2C3(CC45C2(C4)OC5(C3O)C)C=CC1=O)CCC
    (=O)Nc6c(ccc(c6O)C(=O)O)O; C[C@]1(CCC(=O
    )Nc2c(O)ccc(C(O)=O)c2O)[C@@H]3[C@]4(C[C@
    @]56C[C@@]35O[C@@]6(C)[C@@H]4O)C=CC1=O;
    C[C@@]1([C@H]2[C@@]34C[C@]35CC2(C=CC1=O)
    [C@H]([C@@]5(O4)C)O)CCC(=O)Nc6c(ccc(c6O)
    C(=O)O)O; O=C(O)c1c(O)c(c(O)cc1)NC(=O)CC
    C5(C(=O)C=CC43CC26C(OC2(C3O)C)(C45)C6)C;
    C[C]1(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[CH]
    3[C]4(C[C]56C[C]35O[C]6(C)[CH]4O)C=CC1=O    		 Platensimycin A1;
    2,4-dihydroxy-3-({3-[(1aR,2R,3R,3aS,7S,7aS,7bR)-3-hydroxy-2,7-dimethyl-6-oxo-2,3,7,7a-tetrahydro-6H-2,7b-epoxy-1a,3a-me thanocyclopropa[a]naphthalen-7(1H)-yl]propanoyl}amino)benzoic acid
    9996
    841
    ZINC000263620406    		 2 C16 H24 N4 O InChI=1S/C16H24N4O/c21-16
    (20-9-3-4-10-20)18-13-14-
    6-11-19(12-7-14)15-5-1-2-
    8-17-15/h1-2,5,8,14H,3-4,
    6-7,9-13H2,(H,18,21);
    FCULEXINIXPVIT-UHFFFAOYSA-N    		 O=C(NCC1CCN(CC1)c2ccccn2)N3CCCC3; c1ccnc
    (c1)N2CCC(CC2)CNC(=O)N3CCCC3    		 ~{N}-[(1-pyridin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboxamide
    9997
    842
    CHEMBL572081
    ZINC000045286908    		 4 C27 H32 F2 N4 O2 InChI=1S/C27H32F2N4O2/c1-
    19(34)32-25(15-20-13-22(2
    8)17-23(29)14-20)26(35)18
    -30-27(9-3-2-4-10-27)21-7
    -5-8-24(16-21)33-12-6-11-
    31-33/h5-8,11-14,16-17,25
    -26,30,35H,2-4,9-10,15,18
    H2,1H3,(H,32,34)/t25-,26+
    /m0/s1;
    QXNFPOMRKODYSK-IZZNHLLZSA-N    		 CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CNC
    2(CCCCC2)c3cccc(c3)n4cccn4)O; CC(=O)N[C@
    @H](Cc1cc(F)cc(F)c1)[C@H](O)CNC2(CCCCC2)
    c3cccc(c3)n4cccn4; Fc1cc(cc(F)c1)CC(NC(=
    O)C)C(O)CNC4(c2cccc(c2)n3nccc3)CCCCC4; C
    C(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2(CCCCC2)c3
    cccc(c3)n4cccn4)O; CC(=O)N[CH](Cc1cc(F)c
    c(F)c1)[CH](O)CNC2(CCCCC2)c3cccc(c3)n4cc
    cn4    		 N-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide
    9998
    843
    CHEMBL25826
    DB04495
    ZINC000003979522    		 1 C30 H34 N3 O7 P InChI=1S/C30H34N3O7P/c1-2
    1(34)31-28(19-22-12-16-26
    (17-13-22)40-41(37,38)39)
    29(35)32-27-9-5-6-18-33(3
    0(27)36)20-23-10-14-25(15
    -11-23)24-7-3-2-4-8-24/h2
    -4,7-8,10-17,27-28H,5-6,9
    ,18-20H2,1H3,(H,31,34)(H,
    32,35)(H2,37,38,39)/t27-,
    28-/m0/s1;
    GGPXNASQNUOIPB-NSOVKSMOSA-N    		 CC(=O)N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(
    =O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
    ; CC(=O)N[C@@H](Cc1ccc(cc1)OP(=O)(O)O)C(
    =O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4
    ; CC(=O)N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(
    =O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O;
    CC(=O)NC(Cc1ccc(cc1)OP(=O)(O)O)C(=O)NC2
    CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4; O=P(O)(O
    )Oc1ccc(cc1)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc
    3ccc(c2ccccc2)cc3)CCCC4    		 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-O-PHOSPHONOTYROSINAMIDE;
    RU81843
    9999
    844
    CHEMBL3341787
    ZINC000095921309    		 4 C24 H27 N3 O3 InChI=1S/C24H27N3O3/c1-28
    -22-13-18(14-23(29-2)24(2
    2)30-3)20-12-19(15-26-16-
    20)17-4-6-21(7-5-17)27-10
    -8-25-9-11-27/h4-7,12-16,
    25H,8-11H2,1-3H3;
    WFZZPLAPENBNIY-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)c2cncc(c2)c3ccc(cc3)N4
    CCNCC4; COc1cc(cc(c1OC)OC)c2cc(cnc2)c3cc
    c(cc3)N4CCNCC4; O(c1cc(cc(OC)c1OC)c2cc(c
    nc2)c3ccc(cc3)N4CCNCC4)C    		 1-{4-[5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl}piperazine
    10000
    845
    ZINC000098208589    		 4 C24 H22 F3 N7 O2 InChI=1S/C24H22F3N7O2/c1-
    13(28)21(35)30-12-14-4-2-
    5-15(10-14)34-19(11-20(33
    -34)24(25,26)27)23-32-31-
    22(36-23)17-6-3-7-18-16(1
    7)8-9-29-18/h2-11,13,29,3
    2-33H,12,28H2,1H3,(H,30,3
    5)/b23-19-/t13-/m0/s1;
    AIYASLHMGKXCHQ-NTBIESDESA-N    		 C[C@@H](C(=O)NCc1cccc(c1)N2C(=C3NN=C(O3)
    c4cccc5c4cc[nH]5)C=C(N2)C(F)(F)F)N; C[C@
    H](N)C(=O)NCc1cccc(c1)N\2NC(=CC\2=C3\NN=
    C(O3)c4cccc5[nH]ccc45)C(F)(F)F; CC(C(=O)
    NCc1cccc(c1)N2C(=C3NN=C(O3)c4cccc5c4cc[n
    H]5)C=C(N2)C(F)(F)F)N; C[CH](N)C(=O)NCc1
    cccc(c1)N2NC(=CC2=C3NN=C(O3)c4cccc5[nH]c
    cc45)C(F)(F)F    		 N-(3-{5-[5-(1H-INDOL-4-YL)-1,3,4-OXADIAZOL-2-YL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL}BENZYL)-L-ALANINAMIDE
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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