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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    9801 7Y7 1 C26 H21 N7 O4 InChI=1S/C26H21N7O4/c34-2
    3-20-12-18(9-10-22(20)28-
    15-29-23)31-24(35)21-14-3
    0-33(25(21)36)19-8-4-5-16
    (11-19)13-27-26(37)32-17-
    6-2-1-3-7-17/h1-12,14-15,
    36H,13H2,(H,31,35)(H2,27,
    32,37)(H,28,29,34);
    TVWGVVMNUMHISA-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)C(
    =O)Nc4ccc5c(c4)C(=O)NC=N5)O; Oc1n(ncc1C(
    =O)Nc2ccc3N=CNC(=O)c3c2)c4cccc(CNC(=O)Nc
    5ccccc5)c4    		 5-hydroxy-N-(4-oxo-3H-quinazolin-6-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide
    9802 7Y9
    ZINC000002003436    		 1 C30 H30 N2 O3 InChI=1S/C30H30N2O3/c1-30
    (2,24-8-12-26(33)13-9-24)
    25-10-16-28(17-11-25)35-2
    0-22-5-3-4-21(18-22)19-34
    -27-14-6-23(7-15-27)29(31
    )32/h3-18,33H,19-20H2,1-2
    H3,(H3,31,32);
    MBLJFKQACMILLC-UHFFFAOYSA-N    		 [H]/N=C(\c1ccc(cc1)OCc2cccc(c2)COc3ccc(c
    c3)C(C)(C)c4ccc(cc4)O)/N; CC(C)(c1ccc(cc
    1)O)c2ccc(cc2)OCc3cccc(c3)COc4ccc(cc4)C(
    =N)N; CC(C)(c1ccc(O)cc1)c2ccc(OCc3cccc(C
    Oc4ccc(cc4)C(N)=N)c3)cc2    		 4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
    9803 7YA 1 C20 H19 N5 O3 InChI=1S/C20H19N5O3/c1-12
    (26)19(27)22-9-13-3-2-4-1
    5(7-13)25-20(28)16(11-23-
    25)18-8-14-10-21-6-5-17(1
    4)24-18/h2-8,10-12,24,26,
    28H,9H2,1H3,(H,22,27)/t12
    -/m0/s1;
    DDFTUZONFSKIPC-LBPRGKRZSA-N    		 C[C@@H](C(=O)NCc1cccc(c1)n2c(c(cn2)c3cc4
    cnccc4[nH]3)O)O; C[C@H](O)C(=O)NCc1cccc(
    c1)n2ncc(c2O)c3[nH]c4ccncc4c3; CC(C(=O)N
    Cc1cccc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)
    O; C[CH](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3
    [nH]c4ccncc4c3    		 (2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide
    9804 7YB 1 C28 H40 N4 O6 InChI=1S/C28H40N4O6/c33-1
    7-22(16-21-11-14-29-24(21
    )34)30-25(35)23(15-19-7-3
    -1-4-8-19)31-26(36)28(12-
    13-28)32-27(37)38-18-20-9
    -5-2-6-10-20/h2,5-6,9-10,
    19,21-23,33H,1,3-4,7-8,11
    -18H2,(H,29,34)(H,30,35)(
    H,31,36)(H,32,37)/t21-,22
    -,23-/m0/s1;
    PNFAFEUIIJFEIL-VABKMULXSA-N    		 c1ccc(cc1)COC(=O)NC2(CC2)C(=O)N[C@@H](CC
    3CCCCC3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO;
    c1ccc(cc1)COC(=O)NC2(CC2)C(=O)NC(CC3CCC
    CC3)C(=O)NC(CC4CCNC4=O)CO; OC[CH](C[CH]1
    CCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)C3(CC
    3)NC(=O)OCc4ccccc4; O=C(OCc1ccccc1)NC1(C
    C1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)
    CO; OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](
    CC2CCCCC2)NC(=O)C3(CC3)NC(=O)OCc4ccccc4    		 benzyl (1-{[(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamoyl}cyclopropyl)carbamate
    9805 7YC
    CHEMBL4435048    		 1 C14 H13 N3 O6 InChI=1S/C14H13N3O6/c15-7
    -10(14(20)16-2-1-3-23-8-1
    6)4-9-5-11(17(21)22)13(19
    )12(18)6-9/h4-6,18-19H,1-
    3,8H2/b10-4+;
    YQUZHVFIMWTUKR-ONNFQVAWSA-N    		 c1c(cc(c(c1[N+](=O)[O-])O)O)C=C(C#N)C(=O
    )N2CCCOC2; c1c(cc(c(c1[N+](=O)[O-])O)O)/
    C=C(\C#N)/C(=O)N2CCCOC2; Oc1cc(\C=C(/C#N
    )C(=O)N2CCCOC2)cc(c1O)[N+]([O-])=O; Oc1c
    c(C=C(C#N)C(=O)N2CCCOC2)cc(c1O)[N+]([O-]
    )=O    		 (E)-3-[3-nitro-4,5-bis(oxidanyl)phenyl]-2-(1,3-oxazinan-3-ylcarbonyl)prop-2-enenitrile
    9806 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
    9807 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
    9808 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
    9809 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
    9810 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
    9811 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
    9812 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
    9813 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
    9814 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
    9815 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
    9816 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
    9817 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
    9818 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
    9819 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
    9820 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
    9821 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
    9822 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
    9823 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
    9824 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
    9825 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
    9826 7YY
    CHEMBL5183847    		 41 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
    9827 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
    9828 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
    9829 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
    9830 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
    9831 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
    9832 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
    9833 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
    9834 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
    9835 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
    9836 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
    9837 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
    9838 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
    9839 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
    9840 7ZC
    CHEMBL3769622
    ZINC000000057161    		 11 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
    9841 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
    9842 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
    9843 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
    9844 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
    9845 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
    9846 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
    9847 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
    9848 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
    9849 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
    9850 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
    9851 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
    9852 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
    9853 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
    9854 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
    9855 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
    9856 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
    9857 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
    9858 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
    9859 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
    9860 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
    9861 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
    9862 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
    9863 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
    9864 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
    9865 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
    9866 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
    9867 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
    9868 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
    9869 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
    9870 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
    9871 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
    9872 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
    9873 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
    9874 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
    9875 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
    9876 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
    9877 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
    9878 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
    9879 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
    9880 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
    9881 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)
    9882 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
    9883 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
    9884 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
    9885 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
    9886 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
    9887 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
    9888 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
    9889 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
    9890 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
    9891 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
    9892 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
    9893 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
    9894 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
    9895 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
    9896 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
    9897 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
    9898 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
    9899 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
    9900 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
    9901 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
    9902 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
    9903 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
    9904 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
    9905 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
    9906 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
    9907 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
    9908 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
    9909 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
    9910 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
    9911 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
    9912 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
    9913 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
    9914 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
    9915 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
    9916 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
    9917 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
    9918 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
    9919 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
    9920 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
    9921 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
    9922 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
    9923 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
    9924 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
    9925 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
    9926 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
    9927 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
    9928 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
    9929 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
    9930 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
    9931 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
    9932 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
    9933 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
    9934 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
    9935 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
    9936 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
    9937 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
    9938 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
    9939 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
    9940 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
    9941 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
    9942 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
    9943 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
    9944 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
    9945 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
    9946 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
    9947 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
    9948 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
    9949 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
    9950 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
    9951 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
    9952 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
    9953 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
    9954 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
    9955 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
    9956 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
    9957 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
    9958 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
    9959 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
    9960 82U
    CHEMBL1072
    DB00887
    ZINC000003813061    		 9 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
    9961 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
    9962 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
    9963 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
    9964 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
    9965 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
    9966 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
    9967 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
    9968 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
    9969 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
    9970 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
    9971 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
    9972 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
    9973 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
    9974 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
    9975 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
    9976 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
    9977 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
    9978 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
    9979 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
    9980 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
    9981 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
    9982 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
    9983 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
    9984 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
    9985 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
    9986 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
    9987 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
    9988 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
    9989 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
    9990 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
    9991 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
    9992 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
    9993 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
    9994 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
    9995 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
    9996 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
    9997 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
    9998 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
    9999 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
    10000 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
    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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