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Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

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  • Click # to view 2D diagram of the ligand.
  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    7201
    5VA
    CHEMBL3780738
    ZINC000012370365    		 1 C12 H13 N S InChI=1S/C12H13NS/c1-13-8
    -10-3-2-4-11(7-10)12-5-6-
    14-9-12/h2-7,9,13H,8H2,1H
    3;
    SNXSVYZFYWVLHK-UHFFFAOYSA-N    		 CNCc1cccc(c1)c2cscc2; CNCc1cccc(c1)c2ccs
    c2    		 ~{N}-methyl-1-(3-thiophen-3-ylphenyl)methanamine
    7202
    5VB    		 1 C15 H13 N O S InChI=1S/C15H13NOS/c17-15
    -5-2-7-16(15)10-12-3-1-4-
    13(9-12)14-6-8-18-11-14/h
    1-4,6-9,11H,5,10H2;
    DMVGEVMEROXRGX-UHFFFAOYSA-N    		 O=C1CC=CN1Cc2cccc(c2)c3cscc3; c1cc(cc(c1
    )c2ccsc2)CN3C=CCC3=O    		 1-[(3-thiophen-3-ylphenyl)methyl]-3~{H}-pyrrol-2-one
    7203
    5VC
    CHEMBL3600873
    DB12556    		 1 C22 H21 Cl F N3 O3 S InChI=1S/C22H21ClFN3O3S/c
    23-16-4-2-5-17(19(16)24)3
    0-15-7-9-22(10-8-15,20(28
    )29)13-14-3-1-6-18(26-14)
    27-21-25-11-12-31-21/h1-6
    ,11-12,15H,7-10,13H2,(H,2
    8,29)(H,25,26,27)/t15-,22
    -;
    LCVIRAZGMYMNNT-VVONHTQRSA-N    		 c1cc(nc(c1)Nc2nccs2)CC3(CCC(CC3)Oc4cccc(
    c4F)Cl)C(=O)O; OC(=O)[C]1(CC[CH](CC1)Oc2
    cccc(Cl)c2F)Cc3cccc(Nc4sccn4)n3; OC(=O)[
    C@]1(CC[C@@H](CC1)Oc2cccc(Cl)c2F)Cc3cccc
    (Nc4sccn4)n3    		 4-(3-chloranyl-2-fluoranyl-phenoxy)-1-[[6-(1,3-thiazol-2-ylamino)pyridin-2-yl]methyl]cyclohexane-1-carboxylic acid;
    MK-5108
    7204
    5VD
    ZINC000014684524    		 2 C21 H18 O9 InChI=1S/C21H18O9/c1-21(2
    9)6-11(24)12-7(16(21)20(2
    8)30-2)5-8-13(18(12)26)19
    (27)15-10(23)4-3-9(22)14(
    15)17(8)25/h3-5,11,16,22-
    24,26,29H,6H2,1-2H3/t11-,
    16-,21+/m0/s1;
    ZBSRQGXAWDQXFX-SBOBAANCSA-N    		 COC(=O)[C@@H]1c2cc3C(=O)c4c(O)ccc(O)c4C(
    =O)c3c(O)c2[C@@H](O)C[C@@]1(C)O; COC(=O)
    [CH]1c2cc3C(=O)c4c(O)ccc(O)c4C(=O)c3c(O)
    c2[CH](O)C[C]1(C)O; CC1(CC(c2c(cc3c(c2O)
    C(=O)c4c(ccc(c4C3=O)O)O)C1C(=O)OC)O)O; C
    [C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(ccc(
    c4C3=O)O)O)[C@H]1C(=O)OC)O)O    		 methyl (1~{R},2~{R},4~{S})-2-methyl-2,4,5,7,10-pentakis(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1~{H}-tetracene-1-carboxylate
    7205
    5VE
    CHEMBL4802887
    ZINC000584905329    		 2 C21 H24 Cl F N6 O2 InChI=1S/C21H24ClFN6O2/c1
    -26-9-11-2-3-12-7-13(10-2
    7-21(24)25)18(15(12)6-11)
    29-20(31)19(30)28-14-4-5-
    16(22)17(23)8-14/h2-6,8,1
    3,18,26H,7,9-10H2,1H3,(H,
    28,30)(H,29,31)(H4,24,25,
    27)/t13-,18-/m1/s1;
    XFJPCFZRCFHOOP-FZKQIMNGSA-N    		 CNCc1ccc2c(c1)C(C(C2)CNC(=N)N)NC(=O)C(=O
    )Nc3ccc(c(c3)F)Cl; CNCc1ccc2C[C@H](CNC(N
    )=N)[C@@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)c
    2c1; CNCc1ccc2C[CH](CNC(N)=N)[CH](NC(=O)
    C(=O)Nc3ccc(Cl)c(F)c3)c2c1; [H]/N=C(/N)\
    NC[C@H]1Cc2ccc(cc2[C@@H]1NC(=O)C(=O)Nc3c
    cc(c(c3)F)Cl)CNC    		 ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-6-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide
    7206
    5VF
    CHEMBL4802996
    ZINC000584905294    		 2 C22 H26 Cl F N8 O2 InChI=1S/C22H26ClFN8O2/c1
    -32(22(27)28)10-11-2-4-15
    -12(6-11)7-13(9-29-21(25)
    26)18(15)31-20(34)19(33)3
    0-14-3-5-16(23)17(24)8-14
    /h2-6,8,13,18H,7,9-10H2,1
    H3,(H3,27,28)(H,30,33)(H,
    31,34)(H4,25,26,29)/t13-,
    18-/m1/s1;
    OYTKBBWNJUIKBM-FZKQIMNGSA-N    		 [H]/N=C(/N)\NC[C@H]1Cc2cc(ccc2[C@@H]1NC(
    =O)C(=O)Nc3ccc(c(c3)F)Cl)CN(C)/C(=N\[H])
    /N; CN(Cc1ccc2c(c1)CC(C2NC(=O)C(=O)Nc3cc
    c(c(c3)F)Cl)CNC(=N)N)C(=N)N; CN(Cc1ccc2[
    C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](
    CNC(N)=N)Cc2c1)C(N)=N; CN(Cc1ccc2[CH](NC
    (=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH](CNC(N)=N)
    Cc2c1)C(N)=N    		 ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-5-[[carbamimidoyl(methyl)amino]methyl]-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide
    7207
    5VG
    CHEMBL4803962
    ZINC000584905343    		 10 C21 H24 Cl F N6 O2 InChI=1S/C21H24ClFN6O2/c1
    -26-9-11-2-4-15-12(6-11)7
    -13(10-27-21(24)25)18(15)
    29-20(31)19(30)28-14-3-5-
    16(22)17(23)8-14/h2-6,8,1
    3,18,26H,7,9-10H2,1H3,(H,
    28,30)(H,29,31)(H4,24,25,
    27)/t13-,18-/m1/s1;
    ZUJVWZRAMJMXLF-FZKQIMNGSA-N    		 CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)
    c3)[C@@H](CNC(N)=N)Cc2c1; CNCc1ccc2c(c1)
    CC(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=N)
    N; [H]/N=C(/N)\NC[C@H]1Cc2cc(ccc2[C@@H]1
    NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC; CNCc1cc
    c2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH](
    CNC(N)=N)Cc2c1    		 ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-5-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide
    7208
    5VH
    CHEMBL4803130
    ZINC000584905309    		 2 C22 H26 Cl F N8 O2 InChI=1S/C22H26ClFN8O2/c1
    -32(22(27)28)10-11-2-3-12
    -7-13(9-29-21(25)26)18(15
    (12)6-11)31-20(34)19(33)3
    0-14-4-5-16(23)17(24)8-14
    /h2-6,8,13,18H,7,9-10H2,1
    H3,(H3,27,28)(H,30,33)(H,
    31,34)(H4,25,26,29)/t13-,
    18-/m1/s1;
    SEZMROBQXWBHMW-FZKQIMNGSA-N    		 CN(Cc1ccc2c(c1)C(C(C2)CNC(=N)N)NC(=O)C(=
    O)Nc3ccc(c(c3)F)Cl)C(=N)N; CN(Cc1ccc2C[C
    H](CNC(N)=N)[CH](NC(=O)C(=O)Nc3ccc(Cl)c(
    F)c3)c2c1)C(N)=N; CN(Cc1ccc2C[C@H](CNC(N
    )=N)[C@@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)c
    2c1)C(N)=N; [H]/N=C(/N)\N(C)Cc1ccc2c(c1)
    [C@@H]([C@H](C2)CNC(=N)N)NC(=O)C(=O)Nc3c
    cc(c(c3)F)Cl    		 ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-6-[[carbamimidoyl(methyl)amino]methyl]-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide
    7209
    5VI    		 1 C20 H36 N O10 P InChI=1S/C20H36NO10P/c1-3
    -5-6-7-8-9-10-12-19(23)31
    -16(13-28-18(22)11-4-2)14
    -29-32(26,27)30-15-17(21)
    20(24)25/h3,16-17H,1,4-15
    ,21H2,2H3,(H,24,25)(H,26,
    27)/t16-,17-/m0/s1;
    QOQOJXXMIFYVDE-IRXDYDNUSA-N    		 CCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)
    =O)OC(=O)CCCCCCCC=C; CCCC(=O)OC[C@@H](CO
    [P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC
    C=C; CCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)
    OC(=O)CCCCCCCC=C; CCCC(=O)OC[C@@H](COP(=
    O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCC=C    		 (2S)-2-azanyl-3-[[(2S)-3-butanoyloxy-2-dec-9-enoyloxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid
    7210
    5VJ
    ZINC000000096040    		 1 C12 H9 N O2 S InChI=1S/C12H9NO2S/c14-16
    (15)12-8-4-2-6-10(12)9-5-
    1-3-7-11(9)13-16/h1-8,13H;
    HXNJMXAYTVQMJT-UHFFFAOYSA-N    		 O=[S]1(=O)Nc2ccccc2c3ccccc13; c1ccc2c(c1
    )-c3ccccc3S(=O)(=O)N2    		 6~{H}-benzo[c][1,2]benzothiazine 5,5-dioxide
    7211
    5VK
    CHEMBL5199188
    ZINC000584905285    		 1 C17 H18 O4 InChI=1S/C17H18O4/c1-2-21
    -17(20)10-8-12-7-9-14(16(
    19)11-12)13-5-3-4-6-15(13
    )18/h3-7,9,11,18-19H,2,8,
    10H2,1H3;
    NLRSDRXKCXNRRG-UHFFFAOYSA-N    		 CCOC(=O)CCc1ccc(c(c1)O)c2ccccc2O; CCOC(=
    O)CCc1ccc(c(O)c1)c2ccccc2O    		 ethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoate
    7212
    5VL
    CHEMBL183874
    ZINC000000388104    		 5 C12 H10 O2 InChI=1S/C12H10O2/c13-11-
    7-3-1-5-9(11)10-6-2-4-8-1
    2(10)14/h1-8,13-14H;
    IMHDGJOMLMDPJN-UHFFFAOYSA-N    		 c1ccc(c(c1)c2ccccc2O)O; Oc1ccccc1c2ccccc
    2O    		 2-(2-hydroxyphenyl)phenol
    7213
    5VM
    CHEMBL99703
    ZINC000000349058    		 2 C7 H4 Cl N O S InChI=1S/C7H4ClNOS/c8-4-1
    -2-6-5(3-4)9-7(11)10-6/h1
    -3H,(H,9,11);
    BOBIZYYFYLLRAH-UHFFFAOYSA-N    		 Clc1ccc2OC(=S)Nc2c1; c1cc2c(cc1Cl)NC(=S)
    O2    		 5-chloranyl-3~{H}-1,3-benzoxazole-2-thione
    7214
    5VN
    CHEMBL2386968
    ZINC000031351476    		 1 C30 H48 O5 InChI=1S/C30H48O5/c1-25(2
    )13-14-30(24(34)35)19(15-
    25)18-7-8-21-26(3)11-10-2
    2(32)27(4,17-31)20(26)9-1
    2-28(21,5)29(18,6)16-23(3
    0)33/h7,19-23,31-33H,8-17
    H2,1-6H3,(H,34,35)/t19-,2
    0+,21+,22-,23+,26-,27-,28
    +,29+,30+/m0/s1;
    FABOBEOYNMHSHB-UAWZMHPWSA-N    		 CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@
    @H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H
    ]5CC[C@@]34C)[C@@H]2C1)C(O)=O; CC1(CCC2(
    C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)
    (C)CO)O)C)C(=O)O)C; C[C@]12CC[C@@H]([C@@
    ]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@
    H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C
    )(C)CO)O; CC1(C)CC[C]2([CH](O)C[C]3(C)C(
    =CC[CH]4[C]5(C)CC[CH](O)[C](C)(CO)[CH]5C
    C[C]34C)[CH]2C1)C(O)=O    		 Caulophyllogenin
    7215
    5VO
    ZINC000001712905    		 4 C12 H14 O3 InChI=1S/C12H14O3/c13-11(
    8-4-5-9-12(14)15)10-6-2-1
    -3-7-10/h1-3,6-7H,4-5,8-9
    H2,(H,14,15);
    AIEMSTCGCMIJTI-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)CCCCC(=O)O; OC(=O)CCCCC(=
    O)c1ccccc1    		 6-oxidanylidene-6-phenyl-hexanoic acid;
    5-Benzoylpentanoic Acid
    7216
    5VP
    CHEMBL5173390    		 2 C19 H14 Cl N3 O S InChI=1S/C19H14ClN3OS/c20
    -19-22-17(21-10-12-6-8-14
    (24)9-7-12)16-15(11-25-18
    (16)23-19)13-4-2-1-3-5-13
    /h1-9,11,24H,10H2,(H,21,2
    2,23);
    NNBAZKOESMUGEL-UHFFFAOYSA-N    		 Oc1ccc(CNc2nc(Cl)nc3scc(c4ccccc4)c23)cc1
    ; Oc1ccc(cc1)CNc1nc(Cl)nc2scc(c12)c1cccc
    c1; c1ccc(cc1)c2csc3c2c(nc(n3)Cl)NCc4ccc
    (cc4)O    		 4-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol
    7217
    5VQ
    CHEMBL234926
    ZINC000000901213    		 0 C3 H6 O InChI=1S/C3H6O/c1-2-3-4/h
    2,4H,1,3H2;
    XXROGKLTLUQVRX-UHFFFAOYSA-N    		 C=CCO; OCC=C 2-Propen-1-ol;
    allyl alcohol
    7218
    5VR
    ZINC000263621240    		 4 C9 H16 N4 O7 S InChI=1S/C9H16N4O7S/c1-6(
    15)10-11-9(16)8-3-2-7(4-1
    3(8)5-14)12-20-21(17,18)1
    9/h5,7-8,12H,2-4H2,1H3,(H
    ,10,15)(H,11,16)(H,17,18,
    19)/t7-,8+/m1/s1;
    XVXACCGCTLPGSZ-SFYZADRCSA-N    		 CC(=O)NNC(=O)[C@@H]1CC[C@H](CN1C=O)NO[S]
    (O)(=O)=O; CC(=O)NNC(=O)[C@@H]1CC[C@H](C
    N1C=O)NOS(=O)(=O)O; CC(=O)NNC(=O)C1CCC(C
    N1C=O)NOS(=O)(=O)O; CC(=O)NNC(=O)[CH]1CC
    [CH](CN1C=O)NO[S](O)(=O)=O    		 [[(3~{R},6~{S})-6-(acetamidocarbamoyl)-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
    7219
    5VS
    CHEMBL3798679
    ZINC000584905267    		 2 C23 H21 N5 O2 InChI=1S/C23H21N5O2/c1-23
    (2)26-21(29)17-11-10-16(2
    8-18-9-6-12-24-20(18)25-2
    2(28)30)13-19(17)27(23)14
    -15-7-4-3-5-8-15/h3-13H,1
    4H2,1-2H3,(H,26,29)(H,24,
    25,30);
    LOPPJVYTMBRTCK-UHFFFAOYSA-N    		 CC1(C)NC(=O)c2ccc(cc2N1Cc3ccccc3)N4C(=O)
    Nc5ncccc45; CC1(NC(=O)c2ccc(cc2N1Cc3cccc
    c3)N4c5cccnc5NC4=O)C    		 2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one
    7220
    5VT
    CHEMBL4749134
    ZINC000144247199    		 1 C26 H29 N3 O3 InChI=1S/C26H29N3O3/c1-32
    -22-13-11-19(12-14-22)15-
    16-27-25(30)24-10-5-17-29
    (24)26(31)28-18-21-8-4-7-
    20-6-2-3-9-23(20)21/h2-4,
    6-9,11-14,24H,5,10,15-18H
    2,1H3,(H,27,30)(H,28,31)/
    t24-/m0/s1;
    HMNBKWNEJGMBRQ-DEOSSOPVSA-N    		 COc1ccc(cc1)CCNC(=O)C2CCCN2C(=O)NCc3cccc
    4c3cccc4; COc1ccc(CCNC(=O)[C@@H]2CCCN2C(
    =O)NCc3cccc4ccccc34)cc1; COc1ccc(CCNC(=O
    )[CH]2CCCN2C(=O)NCc3cccc4ccccc34)cc1; CO
    c1ccc(cc1)CCNC(=O)[C@@H]2CCCN2C(=O)NCc3c
    ccc4c3cccc4    		 (2~{S})-~{N}2-[2-(4-methoxyphenyl)ethyl]-~{N}1-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide
    7221
    5VU
    ZINC000006740973    		 7 C11 H12 F2 N2 O InChI=1S/C11H12F2N2O/c12-
    8-3-4-10(9(13)7-8)14-11(1
    6)15-5-1-2-6-15/h3-4,7H,1
    -2,5-6H2,(H,14,16);
    CPBDOIXLUULXND-UHFFFAOYSA-N    		 c1cc(c(cc1F)F)NC(=O)N2CCCC2; Fc1ccc(NC(=
    O)N2CCCC2)c(F)c1; O=C(Nc1ccc(F)cc1F)N2CC
    CC2    		 N-(2,4-difluorophenyl)pyrrolidine-1-carboxamide
    7222
    5VV
    ZINC000584905149    		 0 C5 H8 N2 O5 InChI=1S/C5H8N2O5/c6-3(8)
    1-2(4(9)10)7-5(11)12/h2,7
    H,1H2,(H2,6,8)(H,9,10)(H,
    11,12)/t2-/m0/s1;
    ZDDDMWAFNPCPER-REOHCLBHSA-N    		 C(C(C(=O)O)NC(=O)O)C(=O)N; NC(=O)C[CH](N
    C(O)=O)C(O)=O; NC(=O)C[C@H](NC(O)=O)C(O)
    =O; C([C@@H](C(=O)O)NC(=O)O)C(=O)N    		 N-carbamoyl-L-Asparagine
    7223
    5VW
    ZINC000263620995    		 5 C11 H20 N4 O7 S InChI=1S/C11H20N4O7S/c16-
    7-15-6-8(13-22-23(18,19)2
    0)1-2-10(15)11(17)14-21-9
    -3-4-12-5-9/h7-10,12-13H,
    1-6H2,(H,14,17)(H,18,19,2
    0)/t8-,9+,10+/m1/s1;
    RTYOMSYVLRQWIH-UTLUCORTSA-N    		 C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)NOC2CCNC
    2; C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C
    (=O)NO[C@H]2CCNC2; O[S](=O)(=O)ON[CH]1CC
    [CH](N(C1)C=O)C(=O)NO[CH]2CCNC2; O[S](=O
    )(=O)ON[C@@H]1CC[C@H](N(C1)C=O)C(=O)NO[C
    @H]2CCNC2    		 [[(3~{R},6~{S})-1-methanoyl-6-[[(3~{S})-pyrrolidin-3-yl]oxycarbamoyl]piperidin-3-yl]amino] hydrogen sulfate;
    FPI-1465, bound form
    7224
    5VX
    CHEMBL5195110    		 1 C19 H15 F3 N4 O3 InChI=1S/C19H15F3N4O3/c1-
    25(2)17(27)12-6-3-5-11(9-
    12)14-7-4-8-15(24-14)26-1
    6(19(20,21)22)13(10-23-26
    )18(28)29/h3-10H,1-2H3,(H
    ,28,29);
    FRRZRAZHHYLGGZ-UHFFFAOYSA-N    		 CN(C)C(=O)c1cccc(c1)c2cccc(n2)n3ncc(C(O)
    =O)c3C(F)(F)F; CN(C)C(=O)c1cccc(c1)c2ccc
    c(n2)n3c(c(cn3)C(=O)O)C(F)(F)F    		 1-[6-[3-(dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
    7225
    5VY    		 1 C26 H35 N7 O2 S InChI=1S/C26H35N7O2S/c1-1
    9-18-27-25(29-20-9-11-23(
    12-10-20)33-15-13-32(5)14
    -16-33)30-24(19)28-21-7-6
    -8-22(17-21)31-36(34,35)2
    6(2,3)4/h6-12,17-18,31H,1
    3-16H2,1-5H3,(H2,27,28,29
    ,30);
    ZFVWPEWZIRRFOU-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(N[S]
    (=O)(=O)C(C)(C)C)c4)n3)cc2; Cc1cnc(nc1Nc
    2cccc(c2)NS(=O)(=O)C(C)(C)C)Nc3ccc(cc3)N
    4CCN(CC4)C    		 2-methyl-~{N}-[3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
    7226
    5VZ
    ZINC000584905291    		 1 C26 H34 Cl N7 O2 S InChI=1S/C26H34ClN7O2S/c1
    -18-17-28-25(30-19-6-9-21
    (10-7-19)34-14-12-33(5)13
    -15-34)31-24(18)29-20-8-1
    1-22(27)23(16-20)32-37(35
    ,36)26(2,3)4/h6-11,16-17,
    32H,12-15H2,1-5H3,(H2,28,
    29,30,31);
    OKUXIUAKYDKHDY-UHFFFAOYSA-N    		 Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C
    )Cl)Nc3ccc(cc3)N4CCN(CC4)C; CN1CCN(CC1)c
    2ccc(Nc3ncc(C)c(Nc4ccc(Cl)c(N[S](=O)(=O)
    C(C)(C)C)c4)n3)cc2    		 ~{N}-[2-chloranyl-5-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide
    7227
    5W0
    ZINC000584905290    		 2 C26 H34 F N7 O2 S InChI=1S/C26H34FN7O2S/c1-
    18-17-28-25(30-20-9-10-23
    (22(27)16-20)34-13-11-33(
    5)12-14-34)31-24(18)29-19
    -7-6-8-21(15-19)32-37(35,
    36)26(2,3)4/h6-10,15-17,3
    2H,11-14H2,1-5H3,(H2,28,2
    9,30,31);
    OGJFKWUOCYNWAB-UHFFFAOYSA-N    		 Cc1cnc(nc1Nc2cccc(c2)NS(=O)(=O)C(C)(C)C)
    Nc3ccc(c(c3)F)N4CCN(CC4)C; CN1CCN(CC1)c2
    ccc(Nc3ncc(C)c(Nc4cccc(N[S](=O)(=O)C(C)(
    C)C)c4)n3)cc2F    		 ~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide
    7228
    5W1
    ZINC000584905300    		 1 C26 H33 Cl F N7 O2 S InChI=1S/C26H33ClFN7O2S/c
    1-17-16-29-25(31-18-7-9-2
    3(21(28)14-18)35-12-10-34
    (5)11-13-35)32-24(17)30-1
    9-6-8-20(27)22(15-19)33-3
    8(36,37)26(2,3)4/h6-9,14-
    16,33H,10-13H2,1-5H3,(H2,
    29,30,31,32);
    QHSBHADJYBAJTJ-UHFFFAOYSA-N    		 Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C
    )Cl)Nc3ccc(c(c3)F)N4CCN(CC4)C; CN1CCN(CC
    1)c2ccc(Nc3ncc(C)c(Nc4ccc(Cl)c(N[S](=O)(
    =O)C(C)(C)C)c4)n3)cc2F    		 ~{N}-[2-chloranyl-5-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide
    7229
    5W2
    CHEMBL4760892
    ZINC000584905304    		 8 C28 H35 Cl F N7 O3 S InChI=1S/C28H35ClFN7O3S/c
    1-17-16-31-27(34-19-6-8-2
    1(23(30)14-19)26(38)33-18
    -10-12-37(5)13-11-18)35-2
    5(17)32-20-7-9-22(29)24(1
    5-20)36-41(39,40)28(2,3)4
    /h6-9,14-16,18,36H,10-13H
    2,1-5H3,(H,33,38)(H2,31,3
    2,34,35);
    RBZRCEPYYVFROZ-UHFFFAOYSA-N    		 CN1CCC(CC1)NC(=O)c2ccc(Nc3ncc(C)c(Nc4ccc
    (Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F; C
    c1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)
    Cl)Nc3ccc(c(c3)F)C(=O)NC4CCN(CC4)C    		 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide
    7230
    5W3
    CHEMBL3889874
    ZINC000584905282    		 1 C20 H25 Cl N6 O5 S InChI=1S/C20H25ClN6O5S/c1
    -12-19(14-4-5-16(32-3)17(
    10-14)33(30,31)24-8-9-28)
    27-20(25-12)15(11-18(21)2
    6-27)23-7-6-22-13(2)29/h4
    -5,10-11,23-24,28H,6-9H2,
    1-3H3,(H,22,29);
    MSAKNAXUJISZBR-UHFFFAOYSA-N    		 Cc1c(n2c(n1)c(cc(n2)Cl)NCCNC(=O)C)c3ccc(
    c(c3)S(=O)(=O)NCCO)OC; COc1ccc(cc1[S](=O
    )(=O)NCCO)c2n3nc(Cl)cc(NCCNC(C)=O)c3nc2C    		 ~{N}-[2-[[6-chloranyl-3-[3-(2-hydroxyethylsulfamoyl)-4-methoxy-phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethy l]ethanamide;
    MI364
    7231
    5W4
    CHEMBL4059589
    ZINC000220482602    		 1 C20 H18 N2 O2 InChI=1S/C20H18N2O2/c1-12
    -18(13(2)24-21-12)15-9-10
    -16-17(11-15)19(22(3)20(1
    6)23)14-7-5-4-6-8-14/h4-1
    1,19H,1-3H3/t19-/m0/s1;
    CHAKVDDAHQGTLR-IBGZPJMESA-N    		 Cc1c(c(on1)C)c2ccc3c(c2)C(N(C3=O)C)c4ccc
    cc4; Cc1c(c(on1)C)c2ccc3c(c2)[C@@H](N(C3
    =O)C)c4ccccc4; CN1[CH](c2ccccc2)c3cc(ccc
    3C1=O)c4c(C)onc4C; CN1[C@@H](c2ccccc2)c3
    cc(ccc3C1=O)c4c(C)onc4C    		 (3~{S})-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3~{H}-isoindol-1-one
    7232
    5W5
    CHEMBL4076148
    ZINC000584905295    		 1 C22 H22 F3 N3 O5 InChI=1S/C22H22F3N3O5/c1-
    32-20(30)17-9-3-2-6-14(17
    )13-26-21(31)28-11-5-10-1
    8(28)19(29)27-15-7-4-8-16
    (12-15)33-22(23,24)25/h2-
    4,6-9,12,18H,5,10-11,13H2
    ,1H3,(H,26,31)(H,27,29)/t
    18-/m0/s1;
    PFCVWXAGCYCOIQ-SFHVURJKSA-N    		 COC(=O)c1ccccc1CNC(=O)N2CCC[C@H]2C(=O)Nc
    3cccc(c3)OC(F)(F)F; COC(=O)c1ccccc1CNC(=
    O)N2CCCC2C(=O)Nc3cccc(c3)OC(F)(F)F; COC(
    =O)c1ccccc1CNC(=O)N2CCC[C@H]2C(=O)Nc3ccc
    c(OC(F)(F)F)c3; COC(=O)c1ccccc1CNC(=O)N2
    CCC[CH]2C(=O)Nc3cccc(OC(F)(F)F)c3    		 methyl 2-[[[(2~{S})-2-[[3-(trifluoromethyloxy)phenyl]carbamoyl]pyrrolidin-1-yl]carbonylamino]methyl]benzoate
    7233
    5W6
    CHEMBL3902513
    ZINC000584905234    		 1 C24 H31 Cl N6 O5 S InChI=1S/C24H31ClN6O5S/c1
    -15-23(31-24(28-15)19(13-
    22(25)29-31)27-9-8-26-16(
    2)33)18-4-5-20(36-3)21(12
    -18)37(34,35)30-10-6-17(1
    4-32)7-11-30/h4-5,12-13,1
    7,27,32H,6-11,14H2,1-3H3,
    (H,26,33);
    IEPPNMCWFCTFFK-UHFFFAOYSA-N    		 Cc1c(n2c(n1)c(cc(n2)Cl)NCCNC(=O)C)c3ccc(
    c(c3)S(=O)(=O)N4CCC(CC4)CO)OC; COc1ccc(c
    c1[S](=O)(=O)N2CCC(CO)CC2)c3n4nc(Cl)cc(N
    CCNC(C)=O)c4nc3C    		 ~{N}-[2-[[6-chloranyl-3-[3-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-4-methoxy-phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide
    7234
    5W7    		 1 C24 H32 Cl N7 O4 S InChI=1S/C24H32ClN7O4S/c1
    -14-23(32-24(29-14)19(13-
    22(25)30-32)28-11-10-27-1
    5(2)33)16-4-9-20(36-3)21(
    12-16)37(34,35)31-18-7-5-
    17(26)6-8-18/h4,9,12-13,1
    7-18,28,31H,5-8,10-11,26H
    2,1-3H3,(H,27,33)/t17-,18
    -;
    HORACVGDHNAIMC-IYARVYRRSA-N    		 COc1ccc(cc1[S](=O)(=O)N[C@@H]2CC[C@@H](N
    )CC2)c3n4nc(Cl)cc(NCCNC(C)=O)c4nc3C; Cc1
    c(n2c(n1)c(cc(n2)Cl)NCCNC(=O)C)c3ccc(c(c
    3)S(=O)(=O)NC4CCC(CC4)N)OC; COc1ccc(cc1[
    S](=O)(=O)N[CH]2CC[CH](N)CC2)c3n4nc(Cl)c
    c(NCCNC(C)=O)c4nc3C    		 ~{N}-[2-[[3-[3-[(4-azanylcyclohexyl)sulfamoyl]-4-methoxy-phenyl]-6-chloranyl-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide
    7235
    5W8
    ZINC000584905205    		 1 C22 H29 Cl N6 O5 S InChI=1S/C22H29ClN6O5S/c1
    -5-16(12-30)28-35(32,33)1
    9-10-15(6-7-18(19)34-4)21
    -13(2)26-22-17(11-20(23)2
    7-29(21)22)25-9-8-24-14(3
    )31/h6-7,10-11,16,25,28,3
    0H,5,8-9,12H2,1-4H3,(H,24
    ,31)/t16-/m1/s1;
    FWLVCDHZPISLAA-MRXNPFEDSA-N    		 CC[CH](CO)N[S](=O)(=O)c1cc(ccc1OC)c2n3nc
    (Cl)cc(NCCNC(C)=O)c3nc2C; CC[C@H](CO)N[S
    ](=O)(=O)c1cc(ccc1OC)c2n3nc(Cl)cc(NCCNC(
    C)=O)c3nc2C; CCC(CO)NS(=O)(=O)c1cc(ccc1O
    C)c2c(nc3n2nc(cc3NCCNC(=O)C)Cl)C; CC[C@H
    ](CO)NS(=O)(=O)c1cc(ccc1OC)c2c(nc3n2nc(c
    c3NCCNC(=O)C)Cl)C    		 ~{N}-[2-[[6-chloranyl-3-[4-methoxy-3-[[(2~{R})-1-oxidanylbutan-2-yl]sulfamoyl]phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide
    7236
    5W9
    CHEMBL3923414
    ZINC000584905334    		 1 C22 H27 Cl N6 O5 S InChI=1S/C22H27ClN6O5S/c1
    -14-21(29-22(26-14)17(13-
    20(23)27-29)25-7-6-24-15(
    2)30)16-4-5-18(33-3)19(12
    -16)35(31,32)28-8-10-34-1
    1-9-28/h4-5,12-13,25H,6-1
    1H2,1-3H3,(H,24,30);
    YJBQUXYOUNYKNC-UHFFFAOYSA-N    		 COc1ccc(cc1[S](=O)(=O)N2CCOCC2)c3n4nc(Cl
    )cc(NCCNC(C)=O)c4nc3C; Cc1c(n2c(n1)c(cc(
    n2)Cl)NCCNC(=O)C)c3ccc(c(c3)S(=O)(=O)N4C
    COCC4)OC    		 ~{N}-[2-[[6-chloranyl-3-(4-methoxy-3-morpholin-4-ylsulfonyl-phenyl)-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide
    7237
    5WA
    CHEMBL575626
    ZINC000014968154    		 2 C17 H20 N4 O4 InChI=1S/C17H20N4O4/c1-9-
    11(16(18)21-17(19)20-9)5-
    6-12(22)10-7-13(23-2)15(2
    5-4)14(8-10)24-3/h7-8,12,
    22H,1-4H3,(H4,18,19,20,21
    )/t12-/m0/s1;
    MRGVCWULZNEIIL-LBPRGKRZSA-N    		 Cc1c(c(nc(n1)N)N)C#C[C@@H](c2cc(c(c(c2)O
    C)OC)OC)O; C(#CC(O)c1cc(OC)c(OC)c(OC)c1)
    c2c(nc(nc2C)N)N; Cc1c(c(nc(n1)N)N)C#CC(c
    2cc(c(c(c2)OC)OC)OC)O; COc1cc(cc(OC)c1OC
    )[CH](O)C#Cc2c(C)nc(N)nc2N; COc1cc(cc(OC
    )c1OC)[C@@H](O)C#Cc2c(C)nc(N)nc2N    		 (1R)-3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol;
    (R)-2,4-diamino-5-(3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine
    7238
    5WB
    CHEMBL573811
    ZINC000014968172    		 4 C18 H22 N4 O4 InChI=1S/C18H22N4O4/c1-10
    -12(17(19)22-18(20)21-10)
    6-7-13(23-2)11-8-14(24-3)
    16(26-5)15(9-11)25-4/h8-9
    ,13H,1-5H3,(H4,19,20,21,2
    2)/t13-/m1/s1;
    WGUCJULKGMTPOP-CYBMUJFWSA-N    		 Cc1c(c(nc(n1)N)N)C#C[C@H](c2cc(c(c(c2)OC
    )OC)OC)OC; CO[CH](C#Cc1c(C)nc(N)nc1N)c2c
    c(OC)c(OC)c(OC)c2; CO[C@H](C#Cc1c(C)nc(N
    )nc1N)c2cc(OC)c(OC)c(OC)c2; Cc1c(c(nc(n1
    )N)N)C#CC(c2cc(c(c(c2)OC)OC)OC)OC; C(#CC
    (OC)c1cc(OC)c(OC)c(OC)c1)c2c(nc(nc2C)N)N    		 5-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine;
    (S)-2,4-diamino-5-(3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine
    7239
    5WC
    CHEMBL3678914
    ZINC000143957115    		 1 C23 H22 Cl F N6 O3 InChI=1S/C23H22ClFN6O3/c1
    -11(13-3-2-4-15(24)20(13)
    25)28-23(34)17-8-12-7-16(
    12)31(17)19(32)10-30-18-9
    -27-6-5-14(18)21(29-30)22
    (26)33/h2-6,9,11-12,16-17
    H,7-8,10H2,1H3,(H2,26,33)
    (H,28,34)/t11-,12-,16-,17
    +/m1/s1;
    YAALCKJNOOFODD-SKNMWMDOSA-N    		 CC(c1cccc(c1F)Cl)NC(=O)C2CC3CC3N2C(=O)Cn
    4c5cnccc5c(n4)C(=O)N; C[C@H](c1cccc(c1F)
    Cl)NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Cn4
    c5cnccc5c(n4)C(=O)N; C[CH](NC(=O)[CH]1C[
    CH]2C[CH]2N1C(=O)Cn3nc(C(N)=O)c4ccncc34)
    c5cccc(Cl)c5F; C[C@@H](NC(=O)[C@@H]1C[C@
    H]2C[C@H]2N1C(=O)Cn3nc(C(N)=O)c4ccncc34)
    c5cccc(Cl)c5F    		 1-[2-[(1~{R},3~{S},5~{R})-3-[[(1~{R})-1-(3-chloranyl-2-fluoranyl-phenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]pyrazolo[3,4-c]pyridine-3-carboxamide
    7240
    5WD
    CHEMBL4068335
    ZINC000584905246    		 1 C17 H14 N2 O4 InChI=1S/C17H14N2O4/c18-1
    6(20)15-8-12-7-13(4-5-14(
    12)19-15)23-9-10-2-1-3-11
    (6-10)17(21)22/h1-8,19H,9
    H2,(H2,18,20)(H,21,22);
    JPBFPBAFCGZOAS-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)O)COc2ccc3c(c2)cc([nH]3)
    C(=O)N; NC(=O)c1[nH]c2ccc(OCc3cccc(c3)C(
    O)=O)cc2c1    		 3-[(2-aminocarbonyl-1~{H}-indol-5-yl)oxymethyl]benzoic acid
    7241
    5WE
    ZINC000263620535    		 7 C26 H30 N8 O2 S InChI=1S/C26H30N8O2S/c1-3
    2(2)13-4-6-20(35)33-14-3-
    5-19(33)24-30-21(22-23(27
    )28-11-15-34(22)24)17-7-9
    -18(10-8-17)25(36)31-26-2
    9-12-16-37-26/h7-12,15-16
    ,19H,3-6,13-14H2,1-2H3,(H
    2,27,28)(H,29,31,36)/t19-
    /m0/s1;
    HUXVNVAKNWKLJM-IBGZPJMESA-N    		 CN(C)CCCC(=O)N1CCC[C@H]1c2nc(c3ccc(cc3)C
    (=O)Nc4sccn4)c5n2ccnc5N; CN(C)CCCC(=O)N1
    CCC[C@H]1c2nc(c3n2ccnc3N)c4ccc(cc4)C(=O)
    Nc5nccs5; CN(C)CCCC(=O)N1CCC[CH]1c2nc(c3
    ccc(cc3)C(=O)Nc4sccn4)c5n2ccnc5N; CN(C)C
    CCC(=O)N1CCCC1c2nc(c3n2ccnc3N)c4ccc(cc4)
    C(=O)Nc5nccs5    		 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide
    7242
    5WF
    CHEMBL4094125
    ZINC000208548920    		 2 C29 H28 F3 N7 O3 InChI=1S/C29H28F3N7O3/c1-
    28(15-42-16-28)27(41)38-1
    1-2-3-19(14-38)25-37-22(2
    3-24(33)35-10-12-39(23)25
    )17-4-6-18(7-5-17)26(40)3
    6-21-13-20(8-9-34-21)29(3
    0,31)32/h4-10,12-13,19H,2
    -3,11,14-16H2,1H3,(H2,33,
    35)(H,34,36,40)/t19-/m1/s
    1;
    AHBFBRPGNOVEBK-LJQANCHMSA-N    		 CC1(COC1)C(=O)N2CCC[C@H](C2)c3nc(c4n3ccn
    c4N)c5ccc(cc5)C(=O)Nc6cc(ccn6)C(F)(F)F;
    CC1(COC1)C(=O)N2CCCC(C2)c3nc(c4n3ccnc4N)
    c5ccc(cc5)C(=O)Nc6cc(ccn6)C(F)(F)F; CC1(
    COC1)C(=O)N2CCC[CH](C2)c3nc(c4ccc(cc4)C(
    =O)Nc5cc(ccn5)C(F)(F)F)c6n3ccnc6N; CC1(C
    OC1)C(=O)N2CCC[C@H](C2)c3nc(c4ccc(cc4)C(
    =O)Nc5cc(ccn5)C(F)(F)F)c6n3ccnc6N    		 4-[8-azanyl-3-[(3~{R})-1-(3-methyloxetan-3-yl)carbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide
    7243
    5WH
    CHEMBL4103954
    ZINC000208755098    		 1 C29 H27 F4 N7 O2 InChI=1S/C29H27F4N7O2/c1-
    15-2-3-18(14-40(15)28(42)
    16-4-5-16)26-38-23(24-25(
    34)36-10-11-39(24)26)20-7
    -6-17(12-21(20)30)27(41)3
    7-22-13-19(8-9-35-22)29(3
    1,32)33/h6-13,15-16,18H,2
    -5,14H2,1H3,(H2,34,36)(H,
    35,37,41)/t15-,18+/m0/s1;
    JUSWPUDQOKINJO-MAUKXSAKSA-N    		 CC1CCC(CN1C(=O)C2CC2)c3nc(c4n3ccnc4N)c5c
    cc(cc5F)C(=O)Nc6cc(ccn6)C(F)(F)F; C[CH]1
    CC[CH](CN1C(=O)C2CC2)c3nc(c4ccc(cc4F)C(=
    O)Nc5cc(ccn5)C(F)(F)F)c6n3ccnc6N; C[C@H]
    1CC[C@H](CN1C(=O)C2CC2)c3nc(c4n3ccnc4N)c
    5ccc(cc5F)C(=O)Nc6cc(ccn6)C(F)(F)F; C[C@
    H]1CC[C@H](CN1C(=O)C2CC2)c3nc(c4ccc(cc4F
    )C(=O)Nc5cc(ccn5)C(F)(F)F)c6n3ccnc6N    		 4-[8-azanyl-3-[(3~{R},6~{S})-1-cyclopropylcarbonyl-6-methyl-piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoranyl-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide
    7244
    5WI    		 3 C12 H20 N2 O4 InChI=1S/C12H20N2O4/c1-4-
    7(2)9-11(17)13-8(10(16)14
    -9)5-12(3,18)6-15/h5,7,9,
    15,18H,4,6H2,1-3H3,(H,13,
    17)(H,14,16)/b8-5-/t7-,9-
    ,12+/m0/s1;
    KGPSCQPJVWXIGR-PMSMWWAASA-N    		 CC[CH](C)[CH]1NC(=O)C(NC1=O)=C[C](C)(O)C
    O; CC[C@H](C)[C@@H]1NC(=O)/C(NC1=O)=C/[C
    @@](C)(O)CO; CCC(C)C1C(=O)NC(=CC(C)(CO)O
    )C(=O)N1; CC[C@H](C)[C@H]1C(=O)N/C(=C\[C
    @](C)(CO)O)/C(=O)N1    		 (3S,6Z)-3-[(2S)-butan-2-yl]-6-[(2R)-2-methyl-2,3-bis(oxidanyl)propylidene]piperazine-2,5-dione
    7245
    5WJ
    CHEMBL1355769
    ZINC000009712829    		 4 C23 H26 N4 O5 S InChI=1S/C23H26N4O5S/c1-3
    2-21-11-10-16(33(30,31)27
    -12-6-2-3-7-13-27)14-20(2
    1)24-22(28)15-19-17-8-4-5
    -9-18(17)23(29)26-25-19/h
    4-5,8-11,14H,2-3,6-7,12-1
    3,15H2,1H3,(H,24,28)(H,26
    ,29);
    VAOCQWVGHHYUHT-UHFFFAOYSA-N    		 COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(
    =O)(=O)N4CCCCCC4; COc1ccc(cc1NC(=O)CC2=N
    NC(=O)c3ccccc23)[S](=O)(=O)N4CCCCCC4    		 ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
    7246
    5WK
    CHEMBL1312571
    ZINC000013122690    		 1 C11 H8 F4 N2 O InChI=1S/C11H8F4N2O/c12-1
    0(13)11(14,15)9-5-7(16-17
    -9)6-3-1-2-4-8(6)18/h1-5,
    10,18H,(H,16,17);
    AZBWBPKELVSJMM-UHFFFAOYSA-N    		 Oc1ccccc1c2cc([nH]n2)C(F)(F)C(F)F; c1ccc
    (c(c1)c2cc([nH]n2)C(C(F)F)(F)F)O    		 2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol
    7247
    5WL
    CHEMBL3785892
    ZINC000222689081    		 2 C23 H21 Cl N2 O4 S InChI=1S/C23H21ClN2O4S/c1
    -31(28,29)26-23(27)22-19(
    18-12-11-16(24)14-20(18)2
    5-22)9-5-13-30-21-10-4-7-
    15-6-2-3-8-17(15)21/h2-4,
    6-8,10-12,14,25H,5,9,13H2
    ,1H3,(H,26,27);
    UTSWEVNFLYKBLS-UHFFFAOYSA-N    		 CS(=O)(=O)NC(=O)c1c(c2ccc(cc2[nH]1)Cl)CC
    COc3cccc4c3cccc4; C[S](=O)(=O)NC(=O)c1[n
    H]c2cc(Cl)ccc2c1CCCOc3cccc4ccccc34    		 6-chloranyl-~{N}-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxamide
    7248
    5WM
    ZINC000218523195    		 1 C9 H10 N2 O4 S2 InChI=1S/C9H10N2O4S2/c10-
    17(14,15)11-5-7-6-16(12,1
    3)9-4-2-1-3-8(7)9/h1-4,6,
    11H,5H2,(H2,10,14,15);
    KCPWPUJVAMOFBB-UHFFFAOYSA-N    		 N[S](=O)(=O)NCC1=C[S](=O)(=O)c2ccccc12;
    c1ccc2c(c1)C(=CS2(=O)=O)CNS(=O)(=O)N    		 1,1-bis(oxidanylidene)-3-[(sulfamoylamino)methyl]-1-benzothiophene
    7249
    5WN
    CHEMBL466517
    ZINC000038247259    		 1 C9 H10 N2 O2 S2 InChI=1S/C9H10N2O2S2/c10-
    15(12,13)11-5-7-6-14-9-4-
    2-1-3-8(7)9/h1-4,6,11H,5H
    2,(H2,10,12,13);
    AWSKBQNOSRREEY-UHFFFAOYSA-N    		 c1ccc2c(c1)c(cs2)CNS(=O)(=O)N; N[S](=O)(
    =O)NCc1csc2ccccc12    		 3-[(sulfamoylamino)methyl]-1-benzothiophene;
    JNJ-26990990
    7250
    5WO
    CHEMBL3746624
    ZINC000263621136    		 2 C22 H16 N6 O InChI=1S/C22H16N6O/c29-22
    (27-21-19-20(24-13-23-19)
    25-14-26-21)17-7-3-5-15(1
    1-17)16-6-4-8-18(12-16)28
    -9-1-2-10-28/h1-14H,(H2,2
    3,24,25,26,27,29);
    VPRBXPQTUPUOMQ-UHFFFAOYSA-N    		 c1ccn(c1)c2cccc(c2)c3cccc(c3)C(=O)Nc4c5c
    (nc[nH]5)ncn4; O=C(Nc1ncnc2nc[nH]c12)c3c
    ccc(c3)c4cccc(c4)n5cccc5    		 ~{N}-(7~{H}-purin-6-yl)-3-(3-pyrrol-1-ylphenyl)benzamide
    7251
    5WP
    ZINC000263620262    		 1 C43 H69 N4 O14 P InChI=1S/C43H69N4O14P/c1-
    11-58-41-28(7)37(50)33-31
    -21-30(22-44-47-18-16-46(
    9)17-19-47)35(38(33)51)45
    -42(52)24(3)14-12-13-23(2
    )39(61-62(54,55)56)26(5)3
    6(49)27(6)40(60-29(8)48)2
    5(4)32(57-10)15-20-59-43(
    53)34(31)41/h12-13,15,20-
    21,23-27,29,32,36,39-40,4
    3-44,48-51,53H,11,14,16-1
    9,22H2,1-10H3,(H,45,52)(H
    2,54,55,56)/b13-12+,20-15
    +/t23-,24+,25-,26-,27+,29
    +,32+,36-,39+,40-,43-/m1/
    s1;
    BCZNICVDDJLKHF-XVSBWFCFSA-N    		 CCOc1c(c(c2c3c1[C@@H](O/C=C/[C@@H]([C@H]
    ([C@H]([C@H]([C@@H]([C@H]([C@H]([C@@H](/
    C=C/C[C@@H](C(=O)Nc(c2O)c(c3)CNN4CCN(CC4
    )C)C)C)OP(=O)(O)O)C)O)C)O[C@@H](C)O)C)OC
    )O)O)C; CCOc1c(C)c(O)c2c(O)c3NC(=O)[CH](
    C)CC=C[CH](C)[CH](O[P](O)(O)=O)[CH](C)[C
    H](O)[CH](C)[CH](O[CH](C)O)[CH](C)[CH](O
    C)C=CO[CH](O)c1c2cc3CNN4CCN(C)CC4; CCOc1
    c(c(c2c3c1C(OC=CC(C(C(C(C(C(C(C(C=CCC(C(
    =O)Nc(c2O)c(c3)CNN4CCN(CC4)C)C)C)OP(=O)(
    O)O)C)O)C)OC(C)O)C)OC)O)O)C; CCOc1c(C)c(
    O)c2c(O)c3NC(=O)[C@@H](C)C/C=C/[C@@H](C)
    [C@H](O[P](O)(O)=O)[C@H](C)[C@@H](O)[C@H
    ](C)[C@H](O[C@@H](C)O)[C@H](C)[C@@H](OC)
    /C=C/O[C@@H](O)c1c2cc3CNN4CCN(C)CC4    		 Rifampin-phosphate
    7252
    5WQ
    ZINC000263620464    		 1 C43 H64 N4 O11 InChI=1S/C43H64N4O11/c1-1
    1-56-41-28(7)38(51)33-31-
    21-30(22-44-47-18-16-46(9
    )17-19-47)35(39(33)52)45-
    42(53)24(3)14-12-13-23(2)
    36(49)26(5)37(50)27(6)40(
    58-29(8)48)25(4)32(55-10)
    15-20-57-43(54)34(31)41/h
    12-13,15,20-21,23-27,32,3
    7,40,43-44,50-52,54H,11,1
    4,16-19,22H2,1-10H3,(H,45
    ,53)/b13-12+,20-15-/t23-,
    24+,25-,26+,27+,32-,37-,4
    0-,43-/m1/s1;
    GKIQTWBZJKGLKG-FVKVYWJVSA-N    		 CCOc1c(c(c2c3c1C(OC=CC(C(C(C(C(C(C(=O)C(
    C=CCC(C(=O)Nc(c2O)c(c3)CNN4CCN(CC4)C)C)C
    )C)O)C)OC(=O)C)C)OC)O)O)C; CCOc1c(c(c2c3
    c1[C@@H](O/C=C\[C@H]([C@H]([C@H]([C@H]([
    C@@H]([C@H](C(=O)[C@@H](/C=C/C[C@@H](C(=
    O)Nc(c2O)c(c3)CNN4CCN(CC4)C)C)C)C)O)C)OC
    (=O)C)C)OC)O)O)C; CCOc1c(C)c(O)c2c(O)c3N
    C(=O)[C@@H](C)C/C=C/[C@@H](C)C(=O)[C@H](
    C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C
    )[C@H](OC)\C=C/O[C@@H](O)c1c2cc3CNN4CCN(
    C)CC4; CCOc1c(C)c(O)c2c(O)c3NC(=O)[CH](C
    )CC=C[CH](C)C(=O)[CH](C)[CH](O)[CH](C)[C
    H](OC(C)=O)[CH](C)[CH](OC)C=CO[CH](O)c1c
    2cc3CNN4CCN(C)CC4    		 Rifampin
    7253
    5WR
    CHEMBL4453539
    ZINC000584905338    		 1 C28 H31 F3 N6 O InChI=1S/C28H31F3N6O/c1-1
    9-15-37(25-13-32-18-33-14
    -25)17-22-11-21(3-4-26(19
    )22)27(38)34-24-10-20(9-2
    3(12-24)28(29,30)31)16-36
    -7-5-35(2)6-8-36/h3-4,9-1
    4,18-19H,5-8,15-17H2,1-2H
    3,(H,34,38)/t19-/m1/s1;
    YXESXLYKZKCWFJ-LJQANCHMSA-N    		 C[C@@H]1CN(Cc2c1ccc(c2)C(=O)Nc3cc(cc(c3)
    C(F)(F)F)CN4CCN(CC4)C)c5cncnc5; CC1CN(Cc
    2c1ccc(c2)C(=O)Nc3cc(cc(c3)C(F)(F)F)CN4C
    CN(CC4)C)c5cncnc5; C[CH]1CN(Cc2cc(ccc12)
    C(=O)Nc3cc(CN4CCN(C)CC4)cc(c3)C(F)(F)F)c
    5cncnc5; C[C@@H]1CN(Cc2cc(ccc12)C(=O)Nc3
    cc(CN4CCN(C)CC4)cc(c3)C(F)(F)F)c5cncnc5    		 (4~{S})-4-methyl-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1~{H}-isoquinoline-7-carboxamide
    7254
    5WS
    CHEMBL3775692
    ZINC000263620705    		 2 C12 H14 N2 O3 S InChI=1S/C12H14N2O3S/c1-8
    -6-12(15)14(2)11-7-9(4-5-
    10(8)11)13-18(3,16)17/h4-
    7,13H,1-3H3;
    LJTKZAIXTKZSBU-UHFFFAOYSA-N    		 CC1=CC(=O)N(c2c1ccc(c2)NS(=O)(=O)C)C; CN
    1C(=O)C=C(C)c2ccc(N[S](C)(=O)=O)cc12    		 ~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)methanesulfonamide
    7255
    5WT
    CHEMBL3775394
    ZINC000263621252    		 1 C13 H14 N2 O2 InChI=1S/C13H14N2O2/c1-8-
    6-13(17)15(3)12-7-10(14-9
    (2)16)4-5-11(8)12/h4-7H,1
    -3H3,(H,14,16);
    YAOZNWQIDDSLHQ-UHFFFAOYSA-N    		 CC1=CC(=O)N(c2c1ccc(c2)NC(=O)C)C; CN1C(=
    O)C=C(C)c2ccc(NC(C)=O)cc12    		 ~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)ethanamide
    7256
    5WU
    CHEMBL1334347
    ZINC000000551826    		 1 C10 H14 N2 O2 InChI=1S/C10H14N2O2/c1-7-
    10-8(3-2-4-9(10)14)12(11-
    7)5-6-13/h13H,2-6H2,1H3;
    NUFKJJIXCWBCHD-UHFFFAOYSA-N    		 Cc1nn(CCO)c2CCCC(=O)c12; Cc1c2c(n(n1)CCO
    )CCCC2=O    		 1-(2-hydroxyethyl)-3-methyl-6,7-dihydro-5~{H}-indazol-4-one
    7257
    5WV
    CHEMBL502075
    ZINC000000397856    		 2 C9 H9 N O InChI=1S/C9H9NO/c1-10-6-7
    -4-2-3-5-8(7)9(10)11/h2-5
    H,6H2,1H3;
    JHMBTUMIVBSJFS-UHFFFAOYSA-N    		 CN1Cc2ccccc2C1=O 2-methyl-3~{H}-isoindol-1-one
    7258
    5WW
    CHEMBL2414045
    ZINC000096282482    		 2 C16 H14 N2 O2 InChI=1S/C16H14N2O2/c1-20
    -11-7-5-10(6-8-11)15-9-13
    -12(16(19)18-15)3-2-4-14(
    13)17/h2-9H,17H2,1H3,(H,1
    8,19);
    MMTKUKSRLAPBPM-UHFFFAOYSA-N    		 COc1ccc(cc1)C2=Cc3c(cccc3N)C(=O)N2; COc1
    ccc(cc1)C2=Cc3c(N)cccc3C(=O)N2; O=C2c3cc
    cc(c3C=C(c1ccc(OC)cc1)N2)N    		 5-amino-3-(4-methoxyphenyl)isoquinolin-1(2H)-one
    7259
    5WX
    CHEMBL3775669
    ZINC000000161909    		 4 C8 H8 N2 O2 InChI=1S/C8H8N2O2/c1-11-5
    -3-2-4-6-7(5)8(9)10-12-6/
    h2-4H,1H3,(H2,9,10);
    YFNIGSJHKGKXEQ-UHFFFAOYSA-N    		 COc1cccc2c1c(no2)N; COc1cccc2onc(N)c12 4-methoxy-1,2-benzoxazol-3-amine
    7260
    5WY
    CHEMBL3775768
    ZINC000004271866    		 2 C9 H9 N O3 InChI=1S/C9H9NO3/c10-9(11
    )6-2-1-3-7-8(6)13-5-4-12-
    7/h1-3H,4-5H2,(H2,10,11);
    OIYLTYTXMKZKCR-UHFFFAOYSA-N    		 NC(=O)c1cccc2OCCOc12; c1cc(c2c(c1)OCCO2)
    C(=O)N    		 2,3-dihydro-1,4-benzodioxine-5-carboxamide
    7261
    5WZ
    CHEMBL3774759
    ZINC000004502812    		 1 C9 H16 N2 O InChI=1S/C9H16N2O/c10-8-3
    -5-11(6-4-8)9(12)7-1-2-7/
    h7-8H,1-6,10H2;
    GCYSQXZPDQBVCH-UHFFFAOYSA-N    		 C1CC1C(=O)N2CCC(CC2)N; NC1CCN(CC1)C(=O)C
    2CC2    		 (4-azanylpiperidin-1-yl)-cyclopropyl-methanone
    7262
    5X
    ZINC000016051792    		 2 C19 H18 N2 O3 S3 InChI=1S/C19H18N2O3S3/c1-
    14(12-15-8-4-2-5-9-15)13-
    17-18(22)21(19(25)26-17)2
    0-27(23,24)16-10-6-3-7-11
    -16/h2-12,17,20H,13H2,1H3
    /b14-12+/t17-/m1/s1;
    UKJRRVJSDMEEHV-ABDJAZHISA-N    		 CC(C[CH]1SC(=S)N(N[S](=O)(=O)c2ccccc2)C1
    =O)=Cc3ccccc3; CC(/C[C@H]1SC(=S)N(N[S](=
    O)(=O)c2ccccc2)C1=O)=C\c3ccccc3; CC(=Cc1
    ccccc1)CC2C(=O)N(C(=S)S2)NS(=O)(=O)c3ccc
    cc3; C/C(=C\c1ccccc1)/C[C@@H]2C(=O)N(C(=
    S)S2)NS(=O)(=O)c3ccccc3; O=S(=O)(NN1C(=O
    )C(SC1=S)CC(=C\c2ccccc2)\C)c3ccccc3    		 5R-(2E-METHYL-3-PHENYL-ALLYL)-3-(BENZENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE
    7263
    5X0
    CHEMBL3775323
    ZINC000263620845    		 2 C21 H24 N2 O5 InChI=1S/C21H24N2O5/c1-22
    -21(25)18-13-17(7-8-19(18
    )28-16-9-11-26-12-10-16)2
    7-14-20(24)23-15-5-3-2-4-
    6-15/h2-8,13,16H,9-12,14H
    2,1H3,(H,22,25)(H,23,24);
    OLSMYKUQDJESEU-UHFFFAOYSA-N    		 CNC(=O)c1cc(ccc1OC2CCOCC2)OCC(=O)Nc3cccc
    c3; CNC(=O)c1cc(OCC(=O)Nc2ccccc2)ccc1OC3
    CCOCC3    		 ~{N}-methyl-2-(oxan-4-yloxy)-5-(2-oxidanylidene-2-phenylazanyl-ethoxy)benzamide
    7264
    5X1
    CHEMBL4088388
    ZINC000584905207    		 2 C28 H31 F3 N6 O InChI=1S/C28H31F3N6O/c1-1
    9-15-37(25-13-32-18-33-14
    -25)17-22-12-24(3-4-26(19
    )22)34-27(38)21-9-20(10-2
    3(11-21)28(29,30)31)16-36
    -7-5-35(2)6-8-36/h3-4,9-1
    4,18-19H,5-8,15-17H2,1-2H
    3,(H,34,38)/t19-/m0/s1;
    FXWGWJNBGHQODS-IBGZPJMESA-N    		 C[CH]1CN(Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)c
    c(c3)C(F)(F)F)ccc12)c5cncnc5; C[C@H]1CN(
    Cc2c1ccc(c2)NC(=O)c3cc(cc(c3)C(F)(F)F)CN
    4CCN(CC4)C)c5cncnc5; C[C@H]1CN(Cc2cc(NC(
    =O)c3cc(CN4CCN(C)CC4)cc(c3)C(F)(F)F)ccc1
    2)c5cncnc5; CC1CN(Cc2c1ccc(c2)NC(=O)c3cc
    (cc(c3)C(F)(F)F)CN4CCN(CC4)C)c5cncnc5    		 3-[(4-methylpiperazin-1-yl)methyl]-~{N}-[(4~{R})-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide
    7265
    5X2
    CHEMBL3785312
    ZINC000222400502    		 5 C26 H25 Cl N2 O4 S InChI=1S/C26H25ClN2O4S/c1
    -17-15-19(16-18(2)24(17)2
    7)33-14-8-12-22-21-11-6-7
    -13-23(21)28-25(22)26(30)
    29-34(31,32)20-9-4-3-5-10
    -20/h3-7,9-11,13,15-16,28
    H,8,12,14H2,1-2H3,(H,29,3
    0);
    SMGRUAFEHILHHU-UHFFFAOYSA-N    		 Cc1cc(cc(c1Cl)C)OCCCc2c3ccccc3[nH]c2C(=O
    )NS(=O)(=O)c4ccccc4; Cc1cc(OCCCc2c([nH]c
    3ccccc23)C(=O)N[S](=O)(=O)c4ccccc4)cc(C)
    c1Cl    		 3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide
    7266
    5X3
    CHEMBL3785866
    ZINC000584905255    		 5 C30 H28 Cl2 N4 O7 S InChI=1S/C30H28Cl2N4O7S/c
    1-14-12-18(13-15(2)26(14)
    32)42-11-5-6-19-20-7-8-21
    (31)25(24-16(3)34-35-17(2
    4)4)27(20)33-28(19)29(37)
    36-44(40,41)23-10-9-22(43
    -23)30(38)39/h7-10,12-13,
    33H,5-6,11H2,1-4H3,(H,34,
    35)(H,36,37)(H,38,39);
    KTNNYAXNCQVPIU-UHFFFAOYSA-N    		 Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3[nH]c2C(
    =O)NS(=O)(=O)c4ccc(o4)C(=O)O)c5c([nH]nc5
    C)C)Cl; Cc1[nH]nc(C)c1c2c(Cl)ccc3c(CCCOc
    4cc(C)c(Cl)c(C)c4)c([nH]c23)C(=O)N[S](=O
    )(=O)c5oc(cc5)C(O)=O    		 5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid
    7267
    5X4
    ZINC000584905182    		 2 C25 H27 F3 N4 O2 InChI=1S/C25H27F3N4O2/c1-
    3-21(33)31-13-5-4-11-19(1
    5-31)32-22-16(2)8-6-12-20
    (22)29-24(32)30-23(34)17-
    9-7-10-18(14-17)25(26,27)
    28/h6-10,12,14,19H,3-5,11
    ,13,15H2,1-2H3,(H,29,30,3
    4)/t19-/m1/s1;
    DFNLNAPTJYVZSV-LJQANCHMSA-N    		 CCC(=O)N1CCCC[C@H](C1)n2c3c(cccc3nc2NC(=
    O)c4cccc(c4)C(F)(F)F)C; CCC(=O)N1CCCCC(C
    1)n2c3c(cccc3nc2NC(=O)c4cccc(c4)C(F)(F)F
    )C; CCC(=O)N1CCCC[CH](C1)n2c(NC(=O)c3ccc
    c(c3)C(F)(F)F)nc4cccc(C)c24; CCC(=O)N1CC
    CC[C@H](C1)n2c(NC(=O)c3cccc(c3)C(F)(F)F)
    nc4cccc(C)c24    		 ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
    7268
    5X6    		 24 C40 H56 O2 InChI=1S/C40H56O2/c1-29(1
    7-13-19-31(3)21-23-37-33(
    5)25-35(41)27-39(37,7)8)1
    5-11-12-16-30(2)18-14-20-
    32(4)22-24-38-34(6)26-36(
    42)28-40(38,9)10/h11-24,3
    5-36,41-42H,25-28H2,1-10H
    3/b12-11+,17-13+,18-14+,2
    3-21+,24-22+,29-15+,30-16
    +,31-19+,32-20+/t35-,36-/
    m1/s1;
    JKQXZKUSFCKOGQ-QAYBQHTQSA-N    		 CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=
    C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C;
    CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)
    C[C@@H](O)CC1(C)C)\C=C\C=C(C)\C=C\C2=C(C
    )C[C@@H](O)CC2(C)C; CC1=C(C(C[C@@H](C1)O
    )(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=
    C(/C=C/C2=C(C[C@H](CC2(C)C)O)C)\C)\C)/C)
    /C; CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C
    H](O)CC1(C)C)C=CC=C(C)C=CC2=C(C)C[CH](O)
    CC2(C)C    		 (1~{R})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{R} )-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol;
    Zeaxanthin
    7269
    5X7    		 2 C26 H36 N4 O7 InChI=1S/C26H36N4O7/c1-16
    -11-28(12-17(2)37-16)20-7
    -8-21(22(9-20)30(35)36)27
    -10-18-3-5-19(6-4-18)13-2
    9-14-24(32)26(34)25(33)23
    (29)15-31/h3-9,16-17,23-2
    7,31-34H,10-15H2,1-2H3/t1
    6-,17+,23-,24+,25-,26-/m1
    /s1;
    JOGXSPCVKVNMOH-ROBXLRKYSA-N    		 CC1CN(CC(O1)C)c2ccc(c(c2)[N+](=O)[O-])NC
    c3ccc(cc3)CN4CC(C(C(C4CO)O)O)O; C[C@@H]1
    CN(C[C@@H](O1)C)c2ccc(c(c2)[N+](=O)[O-])
    NCc3ccc(cc3)CN4C[C@@H]([C@H]([C@@H]([C@H
    ]4CO)O)O)O; C[C@@H]1CN(C[C@H](C)O1)c2ccc
    (NCc3ccc(CN4C[C@H](O)[C@@H](O)[C@H](O)[C
    @H]4CO)cc3)c(c2)[N+]([O-])=O; C[CH]1CN(C
    [CH](C)O1)c2ccc(NCc3ccc(CN4C[CH](O)[CH](
    O)[CH](O)[CH]4CO)cc3)c(c2)[N+]([O-])=O;
    CC1CN(CC(C)O1)c1cc([N+]([O-])=O)c(NCc2cc
    c(CN3CC(O)C(O)C(O)C3CO)cc2)cc1    		 (2R,3R,4R,5S)-1-{[4-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-nitroanilino}methyl)phenyl]methyl}-2-(hydroxymethyl)piperidine-3,4,5-triol
    7270
    5X8
    ZINC000013522407    		 4 C13 H18 N6 O5 S InChI=1S/C13H18N6O5S/c14-
    5(13(22)23)1-25-2-6-8(20)
    9(21)12(24-6)19-4-18-7-10
    (15)16-3-17-11(7)19/h3-6,
    8-9,12,20-21H,1-2,14H2,(H
    ,22,23)(H2,15,16,17)/t5-,
    6+,8+,9+,12+/m0/s1;
    RVFHZLGRQFCOKV-MACXSXHHSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CSC[C@@H](C(=O)O)N)O)O)N; c1nc(c2
    c(n1)n(cn2)C3C(C(C(O3)CSCC(C(=O)O)N)O)O)
    N; N[CH](CSC[CH]1O[CH]([CH](O)[CH]1O)n2c
    nc3c(N)ncnc23)C(O)=O; N[C@@H](CSC[C@H]1O
    [C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)
    C(O)=O    		 S-adenosyl-L-cysteine
    7271
    5X9    		 1 C25 H24 N6 O3 InChI=1S/C25H24N6O3/c1-29
    (2)24(32)17-8-4-6-15(10-1
    7)16-7-5-9-18(11-16)31-23
    (21(13-26-31)25(33)34)20-
    12-19(20)22-14-30(3)28-27
    -22/h4-11,13-14,19-20H,12
    H2,1-3H3,(H,33,34)/t19-,2
    0-/m1/s1;
    RSPIKPFHLPIDKV-WOJBJXKFSA-N    		 CN(C)C(=O)c1cccc(c1)c2cccc(c2)n3ncc(C(O)
    =O)c3[CH]4C[CH]4c5cn(C)nn5; Cn1cc(nn1)C2
    CC2c3c(cnn3c4cccc(c4)c5cccc(c5)C(=O)N(C)
    C)C(=O)O; Cn1cc(nn1)[C@@H]2C[C@H]2c3c(cn
    n3c4cccc(c4)c5cccc(c5)C(=O)N(C)C)C(=O)O;
    CN(C)C(=O)c1cccc(c1)c2cccc(c2)n3ncc(C(O
    )=O)c3[C@@H]4C[C@H]4c5cn(C)nn5    		 1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
    7272
    5XA    		 2 C5 H12 N2 O2 InChI=1S/C5H12N2O2/c6-4-2
    -1-3-5(8)7-9/h9H,1-4,6H2,
    (H,7,8);
    YEOWNCJWBHIJNK-UHFFFAOYSA-N    		 C(CCN)CC(=O)NO; NCCCCC(=O)NO; ONC(=O)CCC
    CN    		 5-amino-N-hydroxypentanamide
    7273
    5XB
    ZINC000003883777    		 1 C5 H7 N O4 S InChI=1S/C5H7NO4S/c7-4(8)
    2-1-11-3(6-2)5(9)10/h2-3,
    6H,1H2,(H,7,8)(H,9,10)/t2
    -,3+/m0/s1;
    DAXBISKSIDBYEU-STHAYSLISA-N    		 C1C(NC(S1)C(=O)O)C(=O)O; OC(=O)[CH]1CS[C
    H](N1)C(O)=O; C1[C@H](N[C@H](S1)C(=O)O)C
    (=O)O; OC(=O)[C@@H]1CS[C@@H](N1)C(O)=O    		 (2~{R},4~{R})-1,3-thiazolidine-2,4-dicarboxylic acid
    7274
    5XC
    CHEMBL271663
    ZINC000000001953    		 1 C8 H6 O3 InChI=1S/C8H6O3/c9-4-6-1-
    2-7-8(3-6)11-5-10-7/h1-4H
    ,5H2;
    SATCULPHIDQDRE-UHFFFAOYSA-N    		 c1cc2c(cc1C=O)OCO2; O=Cc1ccc2OCOc2c1 1,3-benzodioxole-5-carbaldehyde
    7275
    5XD
    ZINC000021042552    		 1 C18 H21 N3 O4 S InChI=1S/C18H21N3O4S/c1-5
    -12-6-8-13(9-7-12)26(23,2
    4)19-14-10-15-16(11-17(14
    )25-4)21(3)18(22)20(15)2/
    h6-11,19H,5H2,1-4H3;
    XTMAUXGMXOOESO-UHFFFAOYSA-N    		 CCc1ccc(cc1)S(=O)(=O)Nc2cc3c(cc2OC)N(C(=
    O)N3C)C; CCc1ccc(cc1)[S](=O)(=O)Nc2cc3N(
    C)C(=O)N(C)c3cc2OC    		 4-ethyl-~{N}-(6-methoxy-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)benzenesulfonamide
    7276
    5XE
    CHEMBL3770173
    ZINC000028049103    		 2 C17 H18 Br N3 O4 S InChI=1S/C17H18BrN3O4S/c1
    -10-7-11(18)5-6-16(10)26(
    23,24)19-12-8-13-14(9-15(
    12)25-4)21(3)17(22)20(13)
    2/h5-9,19H,1-4H3;
    YUNQZQREIHWDQT-UHFFFAOYSA-N    		 COc1cc2N(C)C(=O)N(C)c2cc1N[S](=O)(=O)c3c
    cc(Br)cc3C; Cc1cc(ccc1S(=O)(=O)Nc2cc3c(c
    c2OC)N(C(=O)N3C)C)Br    		 4-bromanyl-~{N}-(6-methoxy-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-2-methyl-benzenesulfonamide
    7277
    5XF
    CHEMBL3356143
    ZINC000006794685    		 2 C21 H24 N4 O3 InChI=1S/C21H24N4O3/c1-23
    -17-12-15(22-20(26)14-8-4
    -5-9-19(14)28-3)16(25-10-
    6-7-11-25)13-18(17)24(2)2
    1(23)27/h4-5,8-9,12-13H,6
    -7,10-11H2,1-3H3,(H,22,26
    );
    QCIJLRJBZDBVDB-UHFFFAOYSA-N    		 CN1c2cc(c(cc2N(C1=O)C)N3CCCC3)NC(=O)c4cc
    ccc4OC; COc1ccccc1C(=O)Nc2cc3N(C)C(=O)N(
    C)c3cc2N4CCCC4    		 ~{N}-(1,3-dimethyl-2-oxidanylidene-6-pyrrolidin-1-yl-benzimidazol-5-yl)-2-methoxy-benzamide
    7278
    5XG
    CHEMBL3797855
    ZINC000263621368    		 1 C20 H21 Cl N6 O InChI=1S/C20H21ClN6O/c21-
    15-11-23-10-14(12-1-2-13-
    16(9-12)25-26-18(13)22)17
    (15)27-7-4-20(5-8-27)3-6-
    24-19(20)28/h1-2,9-11H,3-
    8H2,(H,24,28)(H3,22,25,26
    );
    ZVSGCPGPQNLKLU-UHFFFAOYSA-N    		 Nc1[nH]nc2cc(ccc12)c3cncc(Cl)c3N4CCC5(CC
    NC5=O)CC4; c1cc2c(cc1c3cncc(c3N4CCC5(CCN
    C5=O)CC4)Cl)n[nH]c2N    		 8-[3-(3-azanyl-2~{H}-indazol-6-yl)-5-chloranyl-pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
    7279
    5XH
    CHEMBL3960167
    ZINC000210619361    		 17 C27 H34 N6 O2 InChI=1S/C27H34N6O2/c1-19
    -9-7-11-23-25(19)33(27(29
    -23)30-26(35)21-13-14-28-
    20(2)17-21)22-10-5-6-16-3
    2(18-22)24(34)12-8-15-31(
    3)4/h7-9,11-14,17,22H,5-6
    ,10,15-16,18H2,1-4H3,(H,2
    9,30,35)/b12-8+/t22-/m1/s
    1;
    SKLAQDNYYXAFGK-QWDXWUACSA-N    		 Cc1cccc2c1n(c(n2)NC(=O)c3ccnc(c3)C)C4CCC
    CN(C4)C(=O)C=CCN(C)C; Cc1cccc2c1n(c(n2)N
    C(=O)c3ccnc(c3)C)[C@@H]4CCCCN(C4)C(=O)C=
    CCN(C)C; CN(C)C/C=C/C(=O)N1CCCC[C@H](C1)
    n2c(NC(=O)c3ccnc(C)c3)nc4cccc(C)c24; CN(
    C)CC=CC(=O)N1CCCC[CH](C1)n2c(NC(=O)c3ccn
    c(C)c3)nc4cccc(C)c24    		 ~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide
    7280
    5XI    		 1 C20 H28 N4 O3 InChI=1S/C20H28N4O3/c1-21
    -17-5-3-4-6-18(17)24(19(2
    1)25)16-9-11-22(12-10-16)
    15-7-13-23(14-8-15)20(26)
    27-2/h3-6,15-16H,7-14H2,1
    -2H3;
    LFVHMTNJDWYMGD-UHFFFAOYSA-N    		 CN1c2ccccc2N(C1=O)C3CCN(CC3)C4CCN(CC4)C(
    =O)OC; COC(=O)N1CCC(CC1)N2CCC(CC2)N3C(=O
    )N(C)c4ccccc34    		 methyl 4-[4-(3-methyl-2-oxidanylidene-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
    7281
    5XJ
    CHEMBL3798256
    ZINC000584905181    		 2 C18 H16 F2 N8 O2 S InChI=1S/C18H16F2N8O2S/c1
    -28(2)31(29,30)27-12-6-5-
    11(19)15(13(12)20)26-17-1
    0(4-3-7-21-17)14-16-18(24
    -8-22-14)25-9-23-16/h3-9,
    27H,1-2H3,(H,21,26)(H,22,
    23,24,25);
    DFMZBEXLPWVTSV-UHFFFAOYSA-N    		 CN(C)[S](=O)(=O)Nc1ccc(F)c(Nc2ncccc2c3nc
    nc4nc[nH]c34)c1F; CN(C)S(=O)(=O)Nc1ccc(c
    (c1F)Nc2c(cccn2)c3c4c(nc[nH]4)ncn3)F    		 6-[2-[[3-(dimethylsulfamoylamino)-2,6-bis(fluoranyl)phenyl]amino]pyridin-3-yl]-7~{H}-purine
    7282
    5XK
    ZINC000584905240    		 4 C17 H19 Cl N2 O InChI=1S/C17H19ClN2O/c1-3
    -11(4-2)10-12-8-9-20-14-7
    -5-6-13(18)15(14)17(21)19
    -16(12)20/h5-9,11H,3-4,10
    H2,1-2H3,(H,19,21);
    JCTQQDJVUAOWPC-UHFFFAOYSA-N    		 CCC(CC)Cc1ccn2c1NC(=O)c3c(Cl)cccc23; CCC
    (CC)Cc1ccn-2c1NC(=O)c3c2cccc3Cl    		 6-chloranyl-3-(2-ethylbutyl)-4~{H}-pyrrolo[1,2-a]quinazolin-5-one
    7283
    5XL
    ZINC000584905199    		 2 C14 H14 Cl N3 O InChI=1S/C14H14ClN3O/c1-1
    7(2)8-9-6-7-18-11-5-3-4-1
    0(15)12(11)14(19)16-13(9)
    18/h3-7H,8H2,1-2H3,(H,16,
    19);
    FSTYDISPXAAJMK-UHFFFAOYSA-N    		 CN(C)Cc1ccn2c1NC(=O)c3c(Cl)cccc23; CN(C)
    Cc1ccn-2c1NC(=O)c3c2cccc3Cl    		 6-chloranyl-3-[(dimethylamino)methyl]-4~{H}-pyrrolo[1,2-a]quinazolin-5-one
    7284
    5XM
    ZINC000584905161    		 4 C17 H21 N3 O InChI=1S/C17H21N3O/c21-17
    -14-6-2-3-7-15(14)20-11-8
    -13(16(20)18-17)12-19-9-4
    -1-5-10-19/h2-3,6-7,13H,1
    ,4-5,8-12H2/t13-/m1/s1;
    CDOMBRFDONICCK-CYBMUJFWSA-N    		 c1ccc2c(c1)C(=O)N=C3N2CC[C@@H]3CN4CCCCC4
    ; c1ccc2c(c1)C(=O)N=C3N2CCC3CN4CCCCC4; O
    =C1N=C2[CH](CCN2c3ccccc13)CN4CCCCC4; O=C
    1N=C2[C@H](CCN2c3ccccc13)CN4CCCCC4    		 (3~{R})-3-(piperidin-1-ylmethyl)-2,3-dihydro-1~{H}-pyrrolo[1,2-a]quinazolin-5-one
    7285
    5XN    		 4 C14 H14 Cl N6 O4 InChI=1S/C14H13ClN6O4/c15
    -8-3-1-2-7(4-8)6-21-18-12
    (17-20-21)11-9(13(22)19-2
    5-11)5-10(16)14(23)24/h1-
    4,10H,5-6,16H2,(H,19,22)(
    H,23,24)/p+1/t10-/m0/s1;
    DZGCRPQMBJOQHX-JTQLQIEISA-O    		 c1cc(cc(c1)Cl)Cn2nc(nn2)C3=C(C(=O)NO3)C[
    C@@H](C(=O)O)[NH3+]; c1cc(cc(c1)Cl)Cn2nc
    (nn2)C3=C(C(=O)NO3)CC(C(=O)O)[NH3+]; [NH
    3+][CH](CC1=C(ONC1=O)c2nnn(Cc3cccc(Cl)c3
    )n2)C(O)=O; C=1(C(NOC=1c2nnn(n2)Cc3cc(cc
    c3)Cl)=O)CC([NH3+])C(=O)O; [NH3+][C@@H](
    CC1=C(ONC1=O)c2nnn(Cc3cccc(Cl)c3)n2)C(O)
    =O    		 (1S)-1-carboxy-2-(5-{2-[(3-chlorophenyl)methyl]-2H-tetrazol-5-yl}-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)ethan-1-aminium
    7286
    5XO
    ZINC000584905319    		 1 C15 H16 N6 O4 InChI=1S/C15H16N6O4/c1-8-
    3-2-4-9(5-8)7-21-18-13(17
    -20-21)12-10(14(22)19-25-
    12)6-11(16)15(23)24/h2-5,
    11H,6-7,16H2,1H3,(H,19,22
    )(H,23,24)/t11-/m0/s1;
    VGTSUUCRWSMODJ-NSHDSACASA-N    		 Cc1cccc(c1)Cn2nc(nn2)C3=C(C(=O)NO3)C[C@@
    H](C(=O)O)N; Cc1cccc(Cn2nnc(n2)C3=C(C[C@
    H](N)C(O)=O)C(=O)NO3)c1; Cc1cccc(c1)Cn2n
    c(nn2)C3=C(C(=O)NO3)CC(C(=O)O)N; C=1(C(N
    OC=1c2nnn(n2)Cc3cc(ccc3)C)=O)CC(N)C(=O)O
    ; Cc1cccc(Cn2nnc(n2)C3=C(C[CH](N)C(O)=O)
    C(=O)NO3)c1    		 (S)-2-Amino-3-(5-(2-(3-methylbenzyl)-2H-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl)propanoic acid
    7287
    5XP
    CHEMBL3786901
    ZINC000584905307    		 1 C15 H17 N7 O4 InChI=1S/C15H17N7O4/c16-6
    -8-2-1-3-9(4-8)7-22-19-13
    (18-21-22)12-10(14(23)20-
    26-12)5-11(17)15(24)25/h1
    -4,11H,5-7,16-17H2,(H,20,
    23)(H,24,25)/t11-/m0/s1;
    RVAKWTBISFVYTO-NSHDSACASA-N    		 NCc1cccc(Cn2nnc(n2)c3onc(O)c3C[C@H](N)C(
    O)=O)c1; c1cc(cc(c1)Cn2nc(nn2)c3c(c(no3)
    O)CC(C(=O)O)N)CN; c1cc(cc(c1)Cn2nc(nn2)c
    3c(c(no3)O)C[C@@H](C(=O)O)N)CN; NCc1cccc
    (Cn2nnc(n2)c3onc(O)c3C[CH](N)C(O)=O)c1    		 (2~{S})-3-[5-[2-[[3-(aminomethyl)phenyl]methyl]-1,2,3,4-tetrazol-5-yl]-3-oxidanyl-1,2-oxazol-4-yl]-2-azanyl-propanoic acid
    7288
    5XQ
    CHEMBL4517346
    ZINC000000853327    		 1 C16 H16 N4 O2 S2 InChI=1S/C16H16N4O2S2/c1-
    9-14(24-16(17-9)18-10(2)2
    1)12-8-23-15(20-12)19-11-
    6-4-5-7-13(11)22-3/h4-8H,
    1-3H3,(H,19,20)(H,17,18,2
    1);
    ZADCDCMLLGDCRM-UHFFFAOYSA-N    		 COc1ccccc1Nc2scc(n2)c3sc(NC(C)=O)nc3C; C
    c1c(sc(n1)NC(=O)C)c2csc(n2)Nc3ccccc3OC    		 ~{N}-[5-[2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
    7289
    5XR    		 2 C7 H11 N O7 InChI=1S/C7H11NO7/c9-2-1-
    4(10)8-7(15,6(13)14)3-5(1
    1)12/h2,4,8,10,15H,1,3H2,
    (H,11,12)(H,13,14)/t4-,7+
    /m0/s1;
    CVFQCYNIQPQUNC-MHTLYPKNSA-N    		 C(C=O)[C@@H](N[C@@](CC(=O)O)(C(=O)O)O)O;
    O[C@@H](CC=O)N[C@@](O)(CC(O)=O)C(O)=O;
    C(C=O)C(NC(CC(=O)O)(C(=O)O)O)O; O=C(O)CC
    (NC(O)CC=O)(C(O)=O)O; O[CH](CC=O)N[C](O)
    (CC(O)=O)C(O)=O    		 2-hydroxy-N-[(1S)-1-hydroxy-3-oxopropyl]-L-aspartic acid
    7290
    5XS
    CHEMBL4210917
    ZINC000584905283    		 1 C14 H11 N5 O3 InChI=1S/C14H11N5O3/c1-22
    -14(21)9-4-2-3-8(5-9)13(2
    0)19-12-10-11(16-6-15-10)
    17-7-18-12/h2-7H,1H3,(H2,
    15,16,17,18,19,20);
    NEJKFBOKJSVKCS-UHFFFAOYSA-N    		 COC(=O)c1cccc(c1)C(=O)Nc2c3c(nc[nH]3)ncn
    2; COC(=O)c1cccc(c1)C(=O)Nc2ncnc3nc[nH]c
    23    		 methyl 3-(7~{H}-purin-6-ylcarbamoyl)benzoate
    7291
    5XT
    ZINC000584905289    		 1 C18 H15 N O4 S InChI=1S/C18H15NO4S/c20-1
    7-11-8-15(12-18(17)21)19-
    24(22,23)16-9-6-14(7-10-1
    6)13-4-2-1-3-5-13/h1-12,1
    9-21H;
    OGGBNPCRZSBOOJ-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cc2)S(=O)(=O)Nc3ccc(c(c3
    )O)O; Oc1ccc(N[S](=O)(=O)c2ccc(cc2)c3ccc
    cc3)cc1O    		 ~{N}-[3,4-bis(oxidanyl)phenyl]-4-phenyl-benzenesulfonamide
    7292
    5XU
    ZINC000006020341    		 0 C3 H7 N O InChI=1S/C3H7NO/c1-3(4)2-
    5/h2-3H,4H2,1H3/t3-/m0/s1;
    QPMCUNAXNMSGTK-VKHMYHEASA-N    		 C[C@H](N)C=O; CC(C=O)N; C[C@@H](C=O)N; C
    [CH](N)C=O    		 (2~{S})-2-azanylpropanal;
    Ala-aldehyde
    7293
    5XV
    ZINC000043172291    		 1 C16 H15 F3 N6 O2 InChI=1S/C16H15F3N6O2/c1-
    8(16(17,18)19)27-15-14(20
    )21-5-11(23-15)10-3-4-13-
    24-12(22-9(2)26)7-25(13)6
    -10/h3-8H,1-2H3,(H2,20,21
    )(H,22,26)/t8-/m0/s1;
    ADLJEZREHNJMCU-QMMMGPOBSA-N    		 C[C@H](Oc1nc(cnc1N)c2ccc3nc(NC(C)=O)cn3c
    2)C(F)(F)F; C[C@@H](C(F)(F)F)Oc1c(ncc(n1
    )c2ccc3nc(cn3c2)NC(=O)C)N; CC(C(F)(F)F)O
    c1c(ncc(n1)c2ccc3nc(cn3c2)NC(=O)C)N; C[C
    H](Oc1nc(cnc1N)c2ccc3nc(NC(C)=O)cn3c2)C(
    F)(F)F    		 ~{N}-[6-[5-azanyl-6-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]ethanamide
    7294
    5XW    		 1 C7 H9 N O6 InChI=1S/C7H9NO6/c9-2-1-5
    (10)8-4(7(13)14)3-6(11)12
    /h2,5,10H,1,3H2,(H,11,12)
    (H,13,14)/b8-4-/t5-/m1/s1;
    BKMLHLNYNPUNII-RZTYMHDWSA-N    		 C(C=O)C(/N=C(/CC(=O)O)\C(=O)O)O; O[C@H](
    CC=O)N=C(CC(O)=O)C(O)=O; C(C=O)C(N=C(CC(
    =O)O)C(=O)O)O; O[CH](CC=O)N=C(CC(O)=O)C(
    O)=O    		 (2~{Z})-2-(1-oxidanyl-3-oxidanylidene-propyl)iminobutanedioic acid
    7295
    5XX
    CHEMBL3770355
    ZINC000584905330    		 3 C24 H24 N8 O2 S2 InChI=1S/C24H24N8O2S2/c33
    -19(13-16-7-3-1-4-8-16)26
    -22-29-28-21(35-22)25-18-
    11-12-32(15-18)24-31-30-2
    3(36-24)27-20(34)14-17-9-
    5-2-6-10-17/h1-10,18H,11-
    15H2,(H,25,28)(H,26,29,33
    )(H,27,30,34)/t18-/m1/s1;
    XKAUHJUBYCZSGD-GOSISDBHSA-N    		 c1ccc(cc1)CC(=O)Nc2nnc(s2)N[C@@H]3CCN(C3
    )c4nnc(s4)NC(=O)Cc5ccccc5; O=C(Cc1ccccc1
    )Nc2sc(N[CH]3CCN(C3)c4sc(NC(=O)Cc5ccccc5
    )nn4)nn2; O=C(Cc1ccccc1)Nc2sc(N[C@@H]3CC
    N(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2; c1ccc
    (cc1)CC(=O)Nc2nnc(s2)NC3CCN(C3)c4nnc(s4)
    NC(=O)Cc5ccccc5    		 2-phenyl-~{N}-[5-[[(3~{R})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide
    7296
    5XY
    CHEMBL3771098
    ZINC000584905331    		 4 C24 H24 N8 O2 S2 InChI=1S/C24H24N8O2S2/c33
    -19(13-16-7-3-1-4-8-16)26
    -22-29-28-21(35-22)25-18-
    11-12-32(15-18)24-31-30-2
    3(36-24)27-20(34)14-17-9-
    5-2-6-10-17/h1-10,18H,11-
    15H2,(H,25,28)(H,26,29,33
    )(H,27,30,34)/t18-/m0/s1;
    XKAUHJUBYCZSGD-SFHVURJKSA-N    		 c1ccc(cc1)CC(=O)Nc2nnc(s2)N[C@H]3CCN(C3)
    c4nnc(s4)NC(=O)Cc5ccccc5; O=C(Cc1ccccc1)
    Nc2sc(N[C@H]3CCN(C3)c4sc(NC(=O)Cc5ccccc5
    )nn4)nn2; O=C(Cc1ccccc1)Nc2sc(N[CH]3CCN(
    C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2; c1ccc(c
    c1)CC(=O)Nc2nnc(s2)NC3CCN(C3)c4nnc(s4)NC
    (=O)Cc5ccccc5    		 2-phenyl-~{N}-[5-[[(3~{S})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide
    7297
    5XZ
    CHEMBL3769593
    ZINC000584905244    		 2 C24 H23 N7 O3 S2 InChI=1S/C24H23N7O3S2/c32
    -19(13-16-7-3-1-4-8-16)25
    -21-27-29-23(35-21)31-12-
    11-18(15-31)34-24-30-28-2
    2(36-24)26-20(33)14-17-9-
    5-2-6-10-17/h1-10,18H,11-
    15H2,(H,25,27,32)(H,26,28
    ,33)/t18-/m0/s1;
    JGTIIKRXHSZCBG-SFHVURJKSA-N    		 c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CCC(C3)Oc4nn
    c(s4)NC(=O)Cc5ccccc5; c1ccc(cc1)CC(=O)Nc
    2nnc(s2)N3CC[C@@H](C3)Oc4nnc(s4)NC(=O)Cc
    5ccccc5; O=C(Cc1ccccc1)Nc2sc(O[CH]3CCN(C
    3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2; O=C(Cc1c
    cccc1)Nc2sc(O[C@H]3CCN(C3)c4sc(NC(=O)Cc5
    ccccc5)nn4)nn2    		 2-phenyl-~{N}-[5-[(3~{S})-3-[[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]ethanamide
    7298
    5Y0
    CHEMBL507836
    ZINC000032919271    		 1 C16 H14 F3 I N2 O4 InChI=1S/C16H14F3IN2O4/c1
    7-11-3-2-10(16(25)22-26-7
    -9(24)6-23)15(14(11)19)21
    -13-4-1-8(20)5-12(13)18/h
    1-5,9,21,23-24H,6-7H2,(H,
    22,25)/t9-/m0/s1;
    SUDAHWBOROXANE-VIFPVBQESA-N    		 O=C(NOCC(O)CO)c1c(c(F)c(F)cc1)Nc2ccc(I)c
    c2F; c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N
    OCC(CO)O; c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C
    (=O)NOC[C@H](CO)O; OC[CH](O)CONC(=O)c1cc
    c(F)c(F)c1Nc2ccc(I)cc2F; OC[C@H](O)CONC(
    =O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F    		 N-[(2S)-2,3-bis(oxidanyl)propoxy]-3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]benzamide;
    N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]BENZAMIDE
    7299
    5Y1    		 1 C23 H23 N3 O5 InChI=1S/C23H23N3O5/c27-2
    0-19-22(28)24-10-9-15-5-3
    -7-17(13-15)30-11-1-2-12-
    31-18-8-4-6-16(14-18)21(2
    5-19)26-23(20)29/h3-8,13-
    14,20,27H,1-2,9-12H2,(H,2
    4,28);
    HUEWTLLMWLXBIR-UHFFFAOYSA-N    		 c1cc2cc(c1)OCCCCOc3cccc(c3)C4=NC(=O)C(C(
    =N4)C(=O)NCC2)O; O[CH]1C(=O)N=C2N=C1C(=O
    )NCCc3cccc(OCCCCOc4cccc2c4)c3; O[C@H]1C(
    =O)N=C2N=C1C(=O)NCCc3cccc(OCCCCOc4cccc2c
    4)c3; O=C1NCCc2cc(ccc2)OCCCCOc2cccc(c2)C
    =2N=C1C(O)C(=O)N=2    		 (5R)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2,6(28),11(27),12,14,22,24-octaene-4,7-dione
    7300
    5Y2
    CHEMBL2409175
    ZINC000096273295    		 2 C19 H19 N7 O InChI=1S/C19H19N7O/c1-11-
    3-4-15(7-16(11)22-12(2)27
    )23-17-8-18(24-14-5-6-14)
    26-19(25-17)13(9-20)10-21
    -26/h3-4,7-8,10,14,24H,5-
    6H2,1-2H3,(H,22,27)(H,23,
    25);
    GDSQVLMYYCNAGP-UHFFFAOYSA-N    		 Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)c(cn3)C#N
    )NC4CC4; CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(
    C#N)c4n2)ccc1C    		 ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide
    7301
    5Y3
    CHEMBL3103192
    ZINC000103228961    		 2 C21 H25 N9 O InChI=1S/C21H25N9O/c1-13(
    31)25-17-9-16(5-6-18(17)2
    9(2)8-7-22)26-19-10-20(27
    -15-3-4-15)30-21(28-19)14
    (11-23)12-24-30/h5-6,9-10
    ,12,15,27H,3-4,7-8,22H2,1
    -2H3,(H,25,31)(H,26,28);
    FBMJGDCKBKUMJF-UHFFFAOYSA-N    		 CN(CCN)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2
    )cc1NC(C)=O; CC(=O)Nc1cc(ccc1N(C)CCN)Nc2
    cc(n3c(n2)c(cn3)C#N)NC4CC4    		 ~{N}-[2-[2-azanylethyl(methyl)amino]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
    7302
    5Y4
    CHEMBL3103191
    ZINC000103228958    		 1 C23 H29 N9 O InChI=1S/C23H29N9O/c1-15(
    33)26-19-11-18(7-8-20(19)
    31(4)10-9-30(2)3)27-21-12
    -22(28-17-5-6-17)32-23(29
    -21)16(13-24)14-25-32/h7-
    8,11-12,14,17,28H,5-6,9-1
    0H2,1-4H3,(H,26,33)(H,27,
    29);
    SRABOMKMQRYXIK-UHFFFAOYSA-N    		 CC(=O)Nc1cc(ccc1N(C)CCN(C)C)Nc2cc(n3c(n2
    )c(cn3)C#N)NC4CC4; CN(C)CCN(C)c1ccc(Nc2c
    c(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O    		 ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethanamide
    7303
    5Y5
    ZINC000584905325    		 1 C18 H18 Br F2 N5 InChI=1S/C18H18BrF2N5/c1-
    10-7-15(26-17(22-10)24-16
    (25-26)18(2,20)21)23-14-6
    -4-11-3-5-13(19)8-12(11)9
    -14/h3,5,7-8,14,23H,4,6,9
    H2,1-2H3/t14-/m0/s1;
    WSMWEZWUWJDREU-AWEZNQCLSA-N    		 Cc1cc(n2c(n1)nc(n2)C(C)(F)F)NC3CCc4ccc(c
    c4C3)Br; Cc1cc(N[C@H]2CCc3ccc(Br)cc3C2)n
    4nc(nc4n1)C(C)(F)F; Cc1cc(n2c(n1)nc(n2)C
    (C)(F)F)N[C@H]3CCc4ccc(cc4C3)Br; Cc1cc(N
    [CH]2CCc3ccc(Br)cc3C2)n4nc(nc4n1)C(C)(F)
    F    		 2-[1,1-bis(fluoranyl)ethyl]-~{N}-[(2~{S})-7-bromanyl-1,2,3,4-tetrahydronaphthalen-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
    7304
    5Y6
    CHEMBL3799307
    ZINC000263621348    		 1 C20 H21 Cl N4 O4 S InChI=1S/C20H21ClN4O4S/c1
    -24-17-3-2-13(8-14(17)11-
    30(24,27)28)15-9-22-10-16
    (21)18(15)25-6-4-20(5-7-2
    5)12-23-19(26)29-20/h2-3,
    8-10H,4-7,11-12H2,1H3,(H,
    23,26);
    ZNMSRFYDOSAZLZ-UHFFFAOYSA-N    		 CN1c2ccc(cc2CS1(=O)=O)c3cncc(c3N4CCC5(CC
    4)CNC(=O)O5)Cl; CN1c2ccc(cc2C[S]1(=O)=O)
    c3cncc(Cl)c3N4CCC5(CC4)CNC(=O)O5    		 8-[3-chloranyl-5-[1-methyl-2,2-bis(oxidanylidene)-3~{H}-2,1-benzothiazol-5-yl]pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
    7305
    5Y7
    CHEMBL3798778
    ZINC000263620473    		 1 C24 H31 Cl N4 O3 S InChI=1S/C24H31ClN4O3S/c1
    -27-22-5-4-18(14-19(22)17
    -33(27,30)31)20-15-26-16-
    21(25)23(20)28-10-7-24(8-
    11-28)6-3-9-29(24)12-13-3
    2-2/h4-5,14-16H,3,6-13,17
    H2,1-2H3;
    GRKOQLWARQVTPO-UHFFFAOYSA-N    		 COCCN1CCCC12CCN(CC2)c3c(Cl)cncc3c4ccc5N(
    C)[S](=O)(=O)Cc5c4; CN1c2ccc(cc2CS1(=O)=
    O)c3cncc(c3N4CCC5(CCCN5CCOC)CC4)Cl    		 5-[5-chloranyl-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridin-3-yl]-1-methyl-3~{H}-2,1-benzothiazole 2,2-dioxide
    7306
    5Y8
    CHEMBL3798382    		 1 C21 H23 Cl N6 O InChI=1S/C21H23ClN6O/c1-2
    7-16-3-2-13(10-14(16)11-2
    6-27)15-12-25-19(23)17(22
    )18(15)28-8-5-21(6-9-28)4
    -7-24-20(21)29/h2-3,10-12
    H,4-9H2,1H3,(H2,23,25)(H,
    24,29);
    VPJXPDLMACOGIZ-UHFFFAOYSA-N    		 Cn1c2ccc(cc2cn1)c3cnc(c(c3N4CCC5(CCNC5=O
    )CC4)Cl)N; Cn1ncc2cc(ccc12)c3cnc(N)c(Cl)
    c3N4CCC5(CCNC5=O)CC4    		 8-[2-azanyl-3-chloranyl-5-(1-methylindazol-5-yl)pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
    7307
    5Y9
    CHEMBL11873
    ZINC000001666602    		 1 C4 H9 N O InChI=1S/C4H9NO/c1-4(6)5(
    2)3/h1-3H3;
    FXHOOIRPVKKKFG-UHFFFAOYSA-N    		 CC(=O)N(C)C; CN(C)C(C)=O ~{N},~{N}-dimethylethanamide
    7308
    5YA
    CHEMBL156887
    ZINC000027646659    		 9 C17 H13 N O2 InChI=1S/C17H13NO2/c19-17
    (18-20)14-10-8-13(9-11-14
    )16-7-3-5-12-4-1-2-6-15(1
    2)16/h1-11,20H,(H,18,19);
    PKQVYJOPUCLLCD-UHFFFAOYSA-N    		 c1ccc2c(c1)cccc2c3ccc(cc3)C(=O)NO; ONC(=
    O)c1ccc(cc1)c2cccc3ccccc23    		 4-naphthalen-1-yl-~{N}-oxidanyl-benzamide
    7309
    5YB
    CHEMBL138429
    ZINC000003930378    		 4 C24 H27 N5 O7 InChI=1S/C24H27N5O7/c25-2
    1(26)15-6-8-16(9-7-15)22(
    33)27-11-10-19(30)28-17(1
    3-20(31)32)23(34)29-18(24
    (35)36)12-14-4-2-1-3-5-14
    /h1-9,17-18H,10-13H2,(H3,
    25,26)(H,27,33)(H,28,30)(
    H,29,34)(H,31,32)(H,35,36
    )/t17-,18-/m0/s1;
    XPXOBWWMCFKOKQ-ROUUACIJSA-N    		 NC(=N)c1ccc(cc1)C(=O)NCCC(=O)N[CH](CC(O)
    =O)C(=O)N[CH](Cc2ccccc2)C(O)=O; C(c1ccc(
    \C(=N)N)cc1)(=O)NCCC(=O)NC(CC(=O)O)C(=O)
    NC(Cc2ccccc2)C(=O)O; [H]/N=C(/c1ccc(cc1)
    C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H
    ](Cc2ccccc2)C(=O)O)\N; NC(=N)c1ccc(cc1)C
    (=O)NCCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]
    (Cc2ccccc2)C(O)=O; c1ccc(cc1)CC(C(=O)O)N
    C(=O)C(CC(=O)O)NC(=O)CCNC(=O)c2ccc(cc2)C
    (=N)N    		 N-(4-carbamimidoylbenzoyl)-beta-alanyl-L-alpha-aspartyl-L-phenylalanine;
    Ro-435054
    7310
    5YC
    CHEMBL3797274
    ZINC000015731810    		 5 C15 H16 N4 O S InChI=1S/C15H16N4OS/c1-3-
    18(13-7-5-4-6-8-13)10-12-
    9-14(20)19-15(16-12)21-11
    (2)17-19/h4-9H,3,10H2,1-2
    H3;
    MAVHHQOKQQPPKJ-UHFFFAOYSA-N    		 CCN(CC1=CC(=O)N2N=C(C)SC2=N1)c3ccccc3; C
    CN(CC1=CC(=O)N2C(=N1)SC(=N2)C)c3ccccc3    		 7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
    7311
    5YD
    ZINC000006198410    		 2 C20 H18 F N3 O3 S InChI=1S/C20H18FN3O3S/c21
    -18-7-9-19(10-8-18)28(26,
    27)24-14-15-3-5-17(6-4-15
    )20(25)23-13-16-2-1-11-22
    -12-16/h1-12,24H,13-14H2,
    (H,23,25);
    XVMFFIALWXXWPW-UHFFFAOYSA-N    		 c1cc(cnc1)CNC(=O)c2ccc(cc2)CNS(=O)(=O)c3
    ccc(cc3)F; Fc1ccc(cc1)[S](=O)(=O)NCc2ccc
    (cc2)C(=O)NCc3cccnc3    		 4-[[(4-fluorophenyl)sulfonylamino]methyl]-~{N}-(pyridin-3-ylmethyl)benzamide
    7312
    5YE
    CHEMBL4583809
    ZINC000584905278    		 2 C18 H18 F N3 O S InChI=1S/C18H18FN3OS/c1-2
    -21(14-8-6-12(19)7-9-14)1
    1-13-10-17(23)22-15-4-3-5
    -16(15)24-18(22)20-13/h6-
    10H,2-5,11H2,1H3;
    MKBFOAQLSFHEGN-UHFFFAOYSA-N    		 CCN(CC1=CC(=O)N2C3=C(CCC3)SC2=N1)c4ccc(c
    c4)F; CCN(CC1=CC(=O)N2C3=C(CCC3)SC2=N1)c
    4ccc(F)cc4    		 6-[[ethyl-(4-fluorophenyl)amino]methyl]-2,3-dihydro-1~{H}-cyclopenta[3,4][1,3]thiazolo[1,4-~{a}]pyrimidin-8-one
    7313
    5YF
    ZINC000584905174    		 0 C18 H17 F N2 O3 S InChI=1S/C18H17FN2O3S/c1-
    10-17(15-6-11(15)8-22)21-
    16(23)7-13(20-18(21)25-10
    )9-24-14-4-2-12(19)3-5-14
    /h2-5,7,11,15,22H,6,8-9H2
    ,1H3/t11-,15+/m1/s1;
    CJDCZVBFZVDWJU-ABAIWWIYSA-N    		 CC1=C(N2C(=O)C=C(N=C2S1)COc3ccc(cc3)F)C4
    CC4CO; CC1=C([CH]2C[CH]2CO)N3C(=O)C=C(CO
    c4ccc(F)cc4)N=C3S1; CC1=C([C@H]2C[C@@H]2
    CO)N3C(=O)C=C(COc4ccc(F)cc4)N=C3S1; CC1=
    C(N2C(=O)C=C(N=C2S1)COc3ccc(cc3)F)[C@H]4
    C[C@@H]4CO    		 7-[(4-fluoranylphenoxy)methyl]-3-[(1~{S},2~{S})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
    7314
    5YG    		 4 C20 H20 N2 O InChI=1S/C20H20N2O/c1-23-
    20-8-4-18(5-9-20)15-22-19
    -6-2-16(3-7-19)14-17-10-1
    2-21-13-11-17/h2-13,22H,1
    4-15H2,1H3;
    FVAKBCRCJCQWCW-UHFFFAOYSA-N    		 COc1ccc(CNc2ccc(Cc3ccncc3)cc2)cc1; COc1c
    cc(cc1)CNc2ccc(cc2)Cc3ccncc3    		 ~{N}-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)aniline
    7315
    5YH    		 2 C18 H17 F2 N3 O2 InChI=1S/C18H17F2N3O2/c19
    -11-1-3-16-14(7-11)15-8-1
    2(20)2-4-17(15)23(16)10-1
    3(24)9-22-6-5-21-18(22)25
    /h1-4,7-8,13,24H,5-6,9-10
    H2,(H,21,25)/t13-/m0/s1;
    MUVYYQQLOKRDQS-ZDUSSCGKSA-N    		 O[CH](CN1CCNC1=O)Cn2c3ccc(F)cc3c4cc(F)cc
    c24; O[C@@H](CN1CCNC1=O)Cn2c3ccc(F)cc3c4
    cc(F)ccc24; c1cc2c(cc1F)c3cc(ccc3n2C[C@H
    ](CN4CCNC4=O)O)F; c1cc2c(cc1F)c3cc(ccc3n
    2CC(CN4CCNC4=O)O)F    		 1-[(2R)-3-[3,6-bis(fluoranyl)carbazol-9-yl]-2-oxidanyl-propyl]imidazolidin-2-one
    7316
    5YI
    CHEMBL472510    		 2 C28 H44 O4 S InChI=1S/C28H44O4S/c1-5-2
    8(32,6-2)18-33-19(3)23-11
    -12-24-21(8-7-14-27(23,24
    )4)10-9-20-16-25(30)22(13
    -15-29)26(31)17-20/h9-11,
    13,19,24-26,29-32H,5-8,12
    ,14-18H2,1-4H3/b20-9-,21-
    10+,22-13+/t19-,24-,25+,2
    6+,27+/m0/s1;
    PIRFBNFXEQEXIT-XXUXJEHWSA-N    		 CCC(CC)(CSC(C)C1=CCC2C1(CCCC2=CC=C3CC(C(
    =CCO)C(C3)O)O)C)O; CCC(O)(CC)CS[CH](C)C1
    =CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=CCO
    )[CH](O)C3; CCC(O)(CC)CS[C@@H](C)C1=CC[C
    @H]2/C(CCC[C@]12C)=C/C=C3C[C@@H](O)C(=CC
    O)[C@H](O)C3; CCC(CC)(CS[C@@H](C)C1=CC[C
    @@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=CCO)
    [C@@H](C3)O)O)C)O; OC3C(=C\CO)\C(O)C\C(=
    C\C=C1/CCCC2(C(=CCC12)C(SCC(O)(CC)CC)C)C
    )C3    		 (1R,2Z,3R,5E,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol
    7317
    5YJ
    CHEMBL5086216    		 1 C16 H16 Cl2 N4 O3 InChI=1S/C16H16Cl2N4O3/c1
    -9-11(17)6-10(7-12(9)18)2
    1-2-4-22(5-3-21)15(24)13-
    8-14(23)20-16(25)19-13/h6
    -8H,2-5H2,1H3,(H2,19,20,2
    3,25);
    HKYIVHLRSLTYKM-UHFFFAOYSA-N    		 O=C(C1=CC(=O)NC(=O)N1)N1CCN(CC1)c1cc(Cl)
    c(C)c(Cl)c1; Cc1c(Cl)cc(cc1Cl)N2CCN(CC2)
    C(=O)C3=CC(=O)NC(=O)N3; Cc1c(cc(cc1Cl)N2
    CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3)Cl    		 6-[4-(3,5-dichloro-4-methylphenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
    7318
    5YL
    DB04266
    ZINC000003871086    		 10 C14 H26 N3 O9 P InChI=1S/C14H26N3O9P/c18-
    7-10(20)11(21)9(19)6-15-1
    2-8(13(22)17-14(23)16-12)
    4-2-1-3-5-27(24,25)26/h9-
    11,18-21H,1-7H2,(H2,24,25
    ,26)(H3,15,16,17,22,23)/t
    9-,10+,11-/m0/s1;
    BMATWAHJJFXMFA-AXFHLTTASA-N    		 OC[CH](O)[CH](O)[CH](O)CNC1=C(CCCCC[P](O
    )(O)=O)C(=O)NC(=O)N1; C(CCC1=C(NC(=O)NC1
    =O)NCC(C(C(CO)O)O)O)CCP(=O)(O)O; OC[C@@H
    ](O)[C@@H](O)[C@@H](O)CNC1=C(CCCCC[P](O)
    (O)=O)C(=O)NC(=O)N1; O=C1NC(NCC(O)C(O)C(
    O)CO)=C(C(=O)N1)CCCCCP(=O)(O)O; C(CCC1=C
    (NC(=O)NC1=O)NC[C@@H]([C@@H]([C@@H](CO)O
    )O)O)CCP(=O)(O)O    		 5-(6-D-RIBITYLAMINO-2,4(1H,3H)PYRIMIDINEDIONE-5-YL) PENTYL-1-PHOSPHONIC ACID
    7319
    5YM
    CHEMBL280065
    DB16495
    ZINC000008034993    		 2 C20 H39 N O2 InChI=1S/C20H39NO2/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16-17-20(23)21-18-1
    9-22/h9-10,22H,2-8,11-19H
    2,1H3,(H,21,23)/b10-9-;
    BOWVQLFMWHZBEF-KTKRTIGZSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)NCCO; CCCCCCCC\C=
    C/CCCCCCCC(=O)NCCO; CCCCCCCC/C=C\CCCCCCC
    C(=O)NCCO    		 (Z)-N-(2-hydroxyethyl)octadec-9-enamide
    7320
    5YN
    CHEMBL5081249    		 1 C15 H13 Cl3 N4 O3 InChI=1S/C15H13Cl3N4O3/c1
    6-9-5-8(6-10(17)13(9)18)2
    1-1-3-22(4-2-21)14(24)11-
    7-12(23)20-15(25)19-11/h5
    -7H,1-4H2,(H2,19,20,23,25
    );
    BYGXXTSBJDGVES-UHFFFAOYSA-N    		 O=C(C1=CC(=O)NC(=O)N1)N1CCN(CC1)c1cc(Cl)
    c(Cl)c(Cl)c1; c1c(cc(c(c1Cl)Cl)Cl)N2CCN(
    CC2)C(=O)C3=CC(=O)NC(=O)N3; Clc1cc(cc(Cl
    )c1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3    		 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
    7321
    5YP    		 4 C24 H18 F N3 O4 S2 InChI=1S/C24H18FN3O4S2/c1
    -15(29)17-4-3-7-20(13-17)
    28-34(31,32)21-10-8-16(9-
    11-21)23(30)27-24-26-22(1
    4-33-24)18-5-2-6-19(25)12
    -18/h2-14,28H,1H3,(H,26,2
    7,30);
    VUAMLKVINZWIJR-UHFFFAOYSA-N    		 CC(=O)c1cccc(c1)NS(=O)(=O)c2ccc(cc2)C(=O
    )Nc3nc(cs3)c4cccc(c4)F; CC(=O)c1cccc(N[S
    ](=O)(=O)c2ccc(cc2)C(=O)Nc3scc(n3)c4cccc
    (F)c4)c1    		 4-[(3-ethanoylphenyl)sulfamoyl]-~{N}-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]benzamide
    7322
    5YQ
    ZINC000071721256    		 2 C16 H13 N5 O2 InChI=1S/C16H13N5O2/c22-1
    5(23)12-3-6-18-14(8-12)13
    -4-7-19-16(21-13)20-10-11
    -2-1-5-17-9-11/h1-9H,10H2
    ,(H,22,23)(H,19,20,21);
    YUSWODBVCDCVMS-UHFFFAOYSA-N    		 c1cc(cnc1)CNc2nccc(n2)c3cc(ccn3)C(=O)O;
    OC(=O)c1ccnc(c1)c2ccnc(NCc3cccnc3)n2    		 2-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
    7323
    5YR    		 4 C32 H51 N O3 S InChI=1S/C32H51NO3S/c1-4-
    19-33(3)30(36)12-10-8-6-5
    -7-9-11-20-37-28-22-23-21
    -24(34)13-14-25(23)26-17-
    18-32(2)27(31(26)28)15-16
    -29(32)35/h13-14,21,26-29
    ,31,34-35H,4-12,15-20,22H
    2,1-3H3/t26-,27-,28+,29-,
    31+,32-/m0/s1;
    DLPPNYFZXMCJHH-YDJIAOAGSA-N    		 CCCN(C)C(=O)CCCCCCCCCSC1Cc2cc(O)ccc2C2CC
    C3(C)C(O)CCC3C21; CCCN(C)C(=O)CCCCCCCCCS
    C1Cc2cc(ccc2C3C1C4CCC(C4(CC3)C)O)O; CCCN
    (C)C(=O)CCCCCCCCCS[CH]1Cc2cc(O)ccc2[CH]3
    CC[C]4(C)[CH](O)CC[CH]4[CH]13; CCCN(C)C(
    =O)CCCCCCCCCS[C@@H]1Cc2cc(ccc2[C@H]3[C@@
    H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O)O; CCCN
    (C)C(=O)CCCCCCCCCS[C@@H]1Cc2cc(O)ccc2[C@
    @H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]13    		 10-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]sulfanyl}-N-methyl-N-propyldecanamide
    7324
    5YS
    CHEMBL5171140    		 8 C20 H25 N3 O2 InChI=1S/C20H25N3O2/c1-15
    (18-4-3-5-19(14-18)25-2)2
    2-20(24)23-12-8-17(9-13-2
    3)16-6-10-21-11-7-16/h3-7
    ,10-11,14-15,17H,8-9,12-1
    3H2,1-2H3,(H,22,24)/t15-/
    m1/s1;
    TUPUYLLHTGZRRB-OAHLLOKOSA-N    		 COc1cccc(c1)[CH](C)NC(=O)N2CCC(CC2)c3ccn
    cc3; CC(c1cccc(c1)OC)NC(=O)N2CCC(CC2)c3c
    cncc3; C[C@H](c1cccc(c1)OC)NC(=O)N2CCC(C
    C2)c3ccncc3; COc1cccc(c1)[C@@H](C)NC(=O)
    N2CCC(CC2)c3ccncc3    		 ~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-yl-piperidine-1-carboxamide
    7325
    5YT    		 2 C8 H10 N2 O2 S InChI=1S/C8H10N2O2S/c1-2-
    3-4-5-6(7(11)12)10-8(9)13
    -5/h2H,1,3-4H2,(H2,9,10)(
    H,11,12);
    SVKPUZITXRBIOK-UHFFFAOYSA-N    		 Nc1sc(CCC=C)c(n1)C(O)=O; C=CCCc1c(nc(s1)
    N)C(=O)O    		 2-azanyl-5-but-3-enyl-1,3-thiazole-4-carboxylic acid
    7326
    5YU    		 1 C21 H20 F N5 O2 S3 InChI=1S/C21H20FN5O2S3/c1
    -21(2,3)19-26-17(18(31-19
    )15-7-9-24-20(23)25-15)13
    -5-4-6-14(16(13)22)27-32(
    28,29)12-8-10-30-11-12/h4
    -11,27H,1-3H3,(H2,23,24,2
    5);
    CWSNFEIQSVSXSJ-UHFFFAOYSA-N    		 CC(C)(C)c1sc(c2ccnc(N)n2)c(n1)c3cccc(N[S
    ](=O)(=O)c4cscc4)c3F; CC(C)(C)c1nc(c(s1)
    c2ccnc(n2)N)c3cccc(c3F)NS(=O)(=O)c4ccsc4
    ; CC(C)(C)c1nc(c2cccc(NS(=O)(=O)c3ccsc3)
    c2F)c(s1)c1ccnc(N)n1    		 N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide
    7327
    5YW
    CHEMBL5192047    		 1 C30 H26 N4 O3 InChI=1S/C30H26N4O3/c1-2-
    19-37-27-15-14-26(34-28(3
    5)16-9-22-7-4-3-5-8-22)20
    -25(27)21-33-30(36)24-12-
    10-23(11-13-24)29-31-17-6
    -18-32-29/h3-8,10-15,17-1
    8,20H,2,19,21H2,1H3,(H,33
    ,36)(H,34,35);
    LLWADQIEAQTMON-UHFFFAOYSA-N    		 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)N
    C(=O)C#Cc4ccccc4; CCCOc1ccc(NC(=O)C#Cc2c
    cccc2)cc1CNC(=O)c3ccc(cc3)c4ncccn4    		 N-[[5-(3-phenylprop-2-ynoylamino)-2-propoxy-phenyl]methyl]-4-pyrimidin-2-yl-benzamide
    7328
    5YX    		 1 C26 H25 F3 N4 O4 S3 InChI=1S/C26H25F3N4O4S3/c
    1-26(2,3)25-32-23(24(38-2
    5)19-10-12-30-21(31-19)11
    -13-39(4,34)35)16-6-5-7-1
    8(22(16)29)33-40(36,37)20
    -14-15(27)8-9-17(20)28/h5
    -10,12,14,33H,11,13H2,1-4
    H3;
    JZYMCONNLXIIJS-UHFFFAOYSA-N    		 CC(C)(C)c1nc(c(s1)c2ccnc(n2)CCS(=O)(=O)C
    )c3cccc(c3F)NS(=O)(=O)c4cc(ccc4F)F; CC(C
    )(C)c1sc(c2ccnc(CC[S](C)(=O)=O)n2)c(n1)c
    3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F; CC(C
    )(C)c1nc(c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c
    2F)c(s1)c1ccnc(CCS(C)(=O)=O)n1    		 N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide
    7329
    5YY    		 1 C34 H39 N8 O6 InChI=1S/C34H38N8O6/c1-4-
    48-31(44)17-36-30(43)21-4
    1(34(46)25-6-8-27(9-7-25)
    38-39-35)18-24-5-10-28-29
    (16-24)42(19-23-11-13-47-
    14-12-23)32(37-28)26-15-2
    2(2)33(45)40(3)20-26/h5-1
    0,15-16,20,23,35H,4,11-14
    ,17-19,21H2,1-3H3/p+1;
    GHCAGGKSFJHAIR-UHFFFAOYSA-O    		 CCOC(=O)CNC(=O)CN(Cc1ccc2c(c1)n(c(n2)C3=
    CN(C(=O)C(=C3)C)C)CC4CCOCC4)C(=O)c5ccc(c
    c5)N=[N+]=N; CCOC(=O)CNC(=O)CN(Cc1ccc2nc
    (n(CC3CCOCC3)c2c1)C4=CN(C)C(=O)C(=C4)C)C
    (=O)c5ccc(cc5)N=[N+]=N    		 ethyl 2-(2-(4-azido-N-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)methyl)benzamido)acetamido)acetate
    7330
    5YZ    		 1 C26 H30 N8 O2 InChI=1S/C26H30N8O2/c1-3-
    8-27-25(36)21-15-23(29-24
    -14-20(31-32-24)19-5-6-19
    )30-26(28-21)34-11-9-33(1
    0-12-34)16-18-4-7-22(35)1
    7(2)13-18/h1,4,7,13-15,19
    ,35H,5-6,8-12,16H2,2H3,(H
    ,27,36)(H2,28,29,30,31,32
    );
    VCHMYWXCLCHLBE-UHFFFAOYSA-N    		 Cc1cc(ccc1O)CN2CCN(CC2)c3nc(cc(n3)Nc4cc(
    [nH]n4)C5CC5)C(=O)NCC#C; Cc1cc(CN2CCN(CC
    2)c3nc(Nc4cc([nH]n4)C5CC5)cc(n3)C(=O)NCC
    #C)ccc1O    		 6-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]-2-[4-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazin-1-yl]-~{N}-prop-2-ynyl-pyrimidine-4-carboxamide
    7331
    5Z0    		 1 C21 H18 Cl N7 O S2 InChI=1S/C21H18ClN7OS2/c1
    -10-11(2)32-20-17(10)18(1
    3-4-6-14(22)7-5-13)24-15(
    19-27-26-12(3)29(19)20)8-
    16(30)25-21-28-23-9-31-21
    /h4-7,9,15H,8H2,1-3H3,(H,
    25,28,30)/t15-/m0/s1;
    AXQYYKHQHMDBFK-HNNXBMFYSA-N    		 Cc1sc2n3c(C)nnc3[C@H](CC(=O)Nc4scnn4)N=C
    (c5ccc(Cl)cc5)c2c1C; Cc1c(sc-2c1C(=N[C@H
    ](c3n2c(nn3)C)CC(=O)Nc4nncs4)c5ccc(cc5)C
    l)C; Cc1sc2n3c(C)nnc3[CH](CC(=O)Nc4scnn4
    )N=C(c5ccc(Cl)cc5)c2c1C; O=C(CC1N=C(c2cc
    c(Cl)cc2)c2c(C)c(C)sc2n2c(C)nnc21)Nc1nnc
    s1; Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)N
    c4nncs4)c5ccc(cc5)Cl)C    		 2-[(6S,10R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
    7332
    5Z1    		 2 C50 H60 N6 O9 InChI=1S/C50H60N6O9/c1-5-
    22-61-28-29-63-25-19-51-4
    6(57)36-55(50(60)41-13-11
    -40(12-14-41)47(58)39-9-7
    -6-8-10-39)21-27-65-31-30
    -64-26-20-53(3)43-15-16-4
    4-45(33-43)56(34-38-17-23
    -62-24-18-38)48(52-44)42-
    32-37(2)49(59)54(4)35-42/
    h1,6-16,32-33,35,38H,17-3
    1,34,36H2,2-4H3,(H,51,57);
    JUCSCFNPFQLCMK-UHFFFAOYSA-N    		 CN(CCOCCOCCN(CC(=O)NCCOCCOCC#C)C(=O)c1cc
    c(cc1)C(=O)c2ccccc2)c3ccc4nc(n(CC5CCOCC5
    )c4c3)C6=CN(C)C(=O)C(=C6)C; CC1=CC(=CN(C
    1=O)C)c2nc3ccc(cc3n2CC4CCOCC4)N(C)CCOCCO
    CCN(CC(=O)NCCOCCOCC#C)C(=O)c5ccc(cc5)C(=
    O)c6ccccc6    		 4-benzoyl-N-(2-(2-(2-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)(methyl)amino)ethoxy)ethoxy)ethyl)-N-(2-oxo-2-((2-(2-(prop-2-yn-1-yloxy)ethoxy)ethyl)amino)ethyl)benzamide
    7333
    5Z2    		 2 C9 H14 N2 O2 S InChI=1S/C9H14N2O2S/c1-2-
    3-4-5-6-7(8(12)13)11-9(10
    )14-6/h2-5H2,1H3,(H2,10,1
    1)(H,12,13);
    QDQHHDKQNJLCEQ-UHFFFAOYSA-N    		 CCCCCc1c(nc(s1)N)C(=O)O; CCCCCc1sc(N)nc1
    C(O)=O    		 2-azanyl-5-pentyl-1,3-thiazole-4-carboxylic acid
    7334
    5Z3
    CHEMBL5078274    		 1 C16 H14 Cl F3 N4 O3 InChI=1S/C16H14ClF3N4O3/c
    17-11-2-1-9(7-10(11)16(18
    ,19)20)23-3-5-24(6-4-23)1
    4(26)12-8-13(25)22-15(27)
    21-12/h1-2,7-8H,3-6H2,(H2
    ,21,22,25,27);
    CVDMNVBBLCPUMH-UHFFFAOYSA-N    		 FC(F)(F)c1cc(ccc1Cl)N2CCN(CC2)C(=O)C3=CC
    (=O)NC(=O)N3; O=C(C1=CC(=O)NC(=O)N1)N1CC
    N(CC1)c1cc(c(Cl)cc1)C(F)(F)F; c1cc(c(cc1
    N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3)C(F)(F)
    F)Cl    		 6-{4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione
    7335
    5Z4    		 1 C34 H35 F4 N8 O6 InChI=1S/C34H34F4N8O6/c1-
    4-52-25(48)13-40-24(47)17
    -45(34(50)26-27(35)29(37)
    31(42-43-39)30(38)28(26)3
    6)14-20-5-6-22-23(12-20)4
    6(15-19-7-9-51-10-8-19)32
    (41-22)21-11-18(2)33(49)4
    4(3)16-21/h5-6,11-12,16,1
    9,39H,4,7-10,13-15,17H2,1
    -3H3/p+1;
    GVABLHCCYXRMQO-UHFFFAOYSA-O    		 CCOC(=O)CNC(=O)CN(Cc1ccc2nc(n(CC3CCOCC3)
    c2c1)C4=CN(C)C(=O)C(=C4)C)C(=O)c5c(F)c(F
    )c(N=[N+]=N)c(F)c5F; CCOC(=O)CNC(=O)CN(C
    c1ccc2c(c1)n(c(n2)C3=CN(C(=O)C(=C3)C)C)C
    C4CCOCC4)C(=O)c5c(c(c(c(c5F)F)N=[N+]=N)F
    )F    		 ethyl 2-(2-(4-azido-N-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)methyl)-2,3,5,6-tetrafluorobenzamido)acetamido)acetate
    7336
    5Z5
    DB07180
    ZINC000033295966    		 1 C17 H16 Cl N3 O2 InChI=1S/C17H16ClN3O2/c1-
    8-14(20-9(2)15(8)17(23)19
    -3)7-12-11-6-10(18)4-5-13
    (11)21-16(12)22/h4-7,20H,
    1-3H3,(H,19,23)(H,21,22)/
    b12-7-;
    FIRPCWHHIWFKCD-GHXNOFRVSA-N    		 CNC(=O)c1c(C)[nH]c(\C=C\2C(=O)Nc3ccc(Cl)
    cc\23)c1C; Cc1c([nH]c(c1C(=O)NC)C)\C=C/2
    \c3cc(ccc3NC2=O)Cl; O=C(NC)c1c(c(nc1C)/C
    =C3/c2cc(Cl)ccc2NC3=O)C; Cc1c([nH]c(c1C(
    =O)NC)C)C=C2c3cc(ccc3NC2=O)Cl; CNC(=O)c1
    c(C)[nH]c(C=C2C(=O)Nc3ccc(Cl)cc23)c1C    		 5-[(Z)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE
    7337
    5Z6
    CHEMBL285480
    ZINC000005355080    		 1 C24 H28 O3 InChI=1S/C24H28O3/c1-23(2
    ,3)19-13-18(14-20(15-19)2
    4(4,5)6)21(25)12-9-16-7-1
    0-17(11-8-16)22(26)27/h7-
    15H,1-6H3,(H,26,27)/b12-9
    +;
    FOUVTBKPJRMLPE-FMIVXFBMSA-N    		 CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)C=Cc2cc
    c(cc2)C(=O)O; CC(C)(C)c1cc(cc(c1)C(C)(C)
    C)C(=O)\C=C\c2ccc(cc2)C(O)=O; CC(C)(C)c1
    cc(cc(c1)C(C)(C)C)C(=O)/C=C/c2ccc(cc2)C(
    =O)O; CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)C
    =Cc2ccc(cc2)C(O)=O    		 4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxidanylidene-prop-1-enyl]benzoic acid
    7338
    5Z7
    CHEMBL5082561    		 1 C15 H14 Br Cl N4 O3 InChI=1S/C15H14BrClN4O3/c
    16-10-2-1-9(7-11(10)17)20
    -3-5-21(6-4-20)14(23)12-8
    -13(22)19-15(24)18-12/h1-
    2,7-8H,3-6H2,(H2,18,19,22
    ,24);
    LMYRFZVTGXUSKU-UHFFFAOYSA-N    		 O=C(C1=CC(=O)NC(=O)N1)N1CCN(CC1)c1ccc(Br
    )c(Cl)c1; c1cc(c(cc1N2CCN(CC2)C(=O)C3=CC
    (=O)NC(=O)N3)Cl)Br; Clc1cc(ccc1Br)N2CCN(
    CC2)C(=O)C3=CC(=O)NC(=O)N3    		 6-[4-(4-bromo-3-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
    7339
    5Z8
    CHEMBL1743207
    ZINC000001311094    		 1 C6 H2 Cl N3 O3 InChI=1S/C6H2ClN3O3/c7-3-
    1-2-4(10(11)12)6-5(3)8-13
    -9-6/h1-2H;
    IGHBXJSNZCFXNK-UHFFFAOYSA-N    		 c1cc(c2c(c1[N+](=O)[O-])non2)Cl; [O-][N+
    ](=O)c1ccc(Cl)c2nonc12    		 4-chloro-7-nitrobenzofurazan;
    4-chloranyl-7-nitro-2,1,3-benzoxadiazole;
    NBD-Cl;
    4-nitro-2,1,3-benzoxadiazole (post-reaction)
    7340
    5Z9
    ZINC000062238029    		 4 C5 H9 N O InChI=1S/C5H9NO/c1-3-5(2,
    7)4-6/h7H,3H2,1-2H3/t5-/m
    1/s1;
    VMEHOTODTPXCKT-RXMQYKEDSA-N    		 CC[C@](C)(C#N)O; CC[C@@](C)(O)C#N; CCC(C
    )(C#N)O; CC[C](C)(O)C#N    		 (2R)-2-methyl-2-oxidanyl-butanenitrile
    7341
    5ZA
    DB01641
    ZINC000058638561    		 0 C17 H19 N5 O4 InChI=1S/C17H19N5O4/c1-8(
    23)15(19)16-21-12(17(26)2
    2(16)7-13(24)25)5-9-6-20-
    11-4-2-3-10(18)14(9)11/h2
    -6,8,15,20,23H,7,18-19H2,
    1H3,(H,24,25)/b12-5-/t8-,
    15+/m1/s1;
    JUWJATLABHTRDF-JURWUIOISA-N    		 C[C@H]([C@@H](C1=N/C(=C\c2c[nH]c3c2c(ccc
    3)N)/C(=O)N1CC(=O)O)N)O; CC(C(C1=NC(=Cc2
    c[nH]c3c2c(ccc3)N)C(=O)N1CC(=O)O)N)O; C[
    CH](O)[CH](N)C1=NC(=Cc2c[nH]c3cccc(N)c23
    )C(=O)N1CC(O)=O; O=C1N(C(=N/C1=C\c3c2c(c
    ccc2nc3)N)C(N)C(O)C)CC(=O)O; C[C@@H](O)[
    C@H](N)C1=N\C(=C/c2c[nH]c3cccc(N)c23)C(=
    O)N1CC(O)=O    		 (5Z)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-5-[(4-AMINO-1H-INDOL-3-YL)METHYLENE]-3-(2-HYDROXYETHYL)-3,5-DIHYDRO-4H-IMIDAZOL-4-ONE
    7342
    5ZB    		 1 C27 H26 N4 O2 InChI=1S/C27H26N4O2/c1-20
    (22-9-4-3-5-10-22)29-27(3
    3)26(23-11-8-16-28-19-23)
    31(21(2)32)25-14-12-24(13
    -15-25)30-17-6-7-18-30/h3
    -20,26H,1-2H3,(H,29,33)/t
    20-,26+/m0/s1;
    JHNKYRWLHFZNLP-RXFWQSSRSA-N    		 C[C@H](NC(=O)[C@H](N(C(C)=O)c1ccc(cc1)n2
    cccc2)c3cccnc3)c4ccccc4; C[C@@H](c1ccccc
    1)NC(=O)[C@@H](c2cccnc2)N(c3ccc(cc3)n4cc
    cc4)C(=O)C; CC(c1ccccc1)NC(=O)C(c2cccnc2
    )N(c3ccc(cc3)n4cccc4)C(=O)C; CC(=O)N(c1c
    cc(cc1)n1cccc1)C(c1cccnc1)C(=O)NC(C)c1cc
    ccc1; C[CH](NC(=O)[CH](N(C(C)=O)c1ccc(cc
    1)n2cccc2)c3cccnc3)c4ccccc4    		 (2R)-2-{acetyl[4-(1H-pyrrol-1-yl)phenyl]amino}-N-[(1S)-1-phenylethyl]-2-(pyridin-3-yl)acetamide
    7343
    5ZD    		 2 C10 H16 N2 O2 S InChI=1S/C10H16N2O2S/c1-2
    -3-4-5-6-7-8(9(13)14)12-1
    0(11)15-7/h2-6H2,1H3,(H2,
    11,12)(H,13,14);
    FECUATPHGPYTQC-UHFFFAOYSA-N    		 CCCCCCc1sc(N)nc1C(O)=O; CCCCCCc1c(nc(s1)
    N)C(=O)O    		 2-azanyl-5-hexyl-1,3-thiazole-4-carboxylic acid
    7344
    5ZE
    CHEMBL4546836
    ZINC000000163774    		 2 C6 H9 N3 InChI=1S/C6H9N3/c1-4-3-5(
    2)9-6(7)8-4/h3H,1-2H3,(H2
    ,7,8,9);
    IDQNBVFPZMCDDN-UHFFFAOYSA-N    		 Cc1cc(C)nc(N)n1; Cc1cc(nc(n1)N)C; n1c(cc
    (nc1N)C)C    		 4,6-dimethylpyrimidin-2-amine
    7345
    5ZF    		 3 C29 H26 Cl N3 O2 InChI=1S/C29H26ClN3O2/c1-
    21(22-9-4-2-5-10-22)32-29
    (35)28(25-13-8-18-31-20-2
    5)33(27(34)19-30)26-16-14
    -24(15-17-26)23-11-6-3-7-
    12-23/h2-18,20-21,28H,19H
    2,1H3,(H,32,35)/t21-,28+/
    m0/s1;
    XQECDPKLDAEYEC-RBTNQOKQSA-N    		 CC(NC(=O)C(N(C(=O)CCl)c1ccc(cc1)c1ccccc1
    )c1cccnc1)c1ccccc1; CC(c1ccccc1)NC(=O)C(
    c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)CCl;
    C[CH](NC(=O)[CH](N(C(=O)CCl)c1ccc(cc1)c2
    ccccc2)c3cccnc3)c4ccccc4; C[C@H](NC(=O)[
    C@H](N(C(=O)CCl)c1ccc(cc1)c2ccccc2)c3ccc
    nc3)c4ccccc4; C[C@@H](c1ccccc1)NC(=O)[C@
    @H](c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)C
    Cl    		 N-([1,1'-biphenyl]-4-yl)-2-chloro-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]acetamide
    7346
    5ZG    		 1 C10 H15 O3 P InChI=1S/C10H15O3P/c1-3-1
    3-14(11,12)8-10-6-4-9(2)5
    -7-10/h4-7H,3,8H2,1-2H3,(
    H,11,12);
    UGYWRBROZXWBSU-UHFFFAOYSA-N    		 CCOP(=O)(Cc1ccc(cc1)C)O; CCO[P](O)(=O)Cc
    1ccc(C)cc1    		 ethyl-4-methylbenzylphosphonate
    7347
    5ZH
    CHEMBL5172767    		 2 C26 H22 F3 N7 O2 InChI=1S/C26H22F3N7O2/c1-
    38-22-7-3-16(14-31-22)15-
    2-5-20-18(12-15)24-23(25(
    37)32-20)33-34-36(24)17-4
    -6-21(19(13-17)26(27,28)2
    9)35-10-8-30-9-11-35/h2-7
    ,12-14,30H,8-11H2,1H3,(H,
    32,37);
    RGHLRMNPUGUZEY-UHFFFAOYSA-N    		 COc1ccc(cn1)c2ccc3c(c2)-c4c(nnn4c5ccc(c(
    c5)C(F)(F)F)N6CCNCC6)C(=O)N3; COc1ccc(cn
    1)c2ccc3NC(=O)c4nnn(c5ccc(N6CCNCC6)c(c5)
    C(F)(F)F)c4c3c2    		 8-(6-methoxypyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-[1,2,3]triazolo[4,5-c]quinolin-4-one
    7348
    5ZI
    CHEMBL4098188
    ZINC000584905226    		 2 C27 H21 N5 O3 InChI=1S/C27H21N5O3/c33-2
    4(15-14-23-30-21-8-2-1-7-
    20(21)27(35)32-23)29-19-1
    2-10-18(11-13-19)26(34)31
    -22-9-3-5-17-6-4-16-28-25
    (17)22/h1-13,16H,14-15H2,
    (H,29,33)(H,31,34)(H,30,3
    2,35);
    HILQRGHXDPSDBM-UHFFFAOYSA-N    		 O=C(CCC1=Nc2ccccc2C(=O)N1)Nc3ccc(cc3)C(=
    O)Nc4cccc5cccnc45; c1ccc2c(c1)C(=O)NC(=N
    2)CCC(=O)Nc3ccc(cc3)C(=O)Nc4cccc5c4nccc5    		 4-[3-(4-oxo-3,4-dihydroquinazolin-2- yl)propanamido]-N-(quinolin-8-yl)benzamide
    7349
    5ZJ
    CHEMBL5070819    		 1 C16 H14 Cl F3 N4 O3 InChI=1S/C16H14ClF3N4O3/c
    17-11-7-9(1-2-10(11)16(18
    ,19)20)23-3-5-24(6-4-23)1
    4(26)12-8-13(25)22-15(27)
    21-12/h1-2,7-8H,3-6H2,(H2
    ,21,22,25,27);
    RILFZGUYWVKTMS-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(cc1Cl)N2CCN(CC2)C(=O)C3=CC
    (=O)NC(=O)N3; c1cc(c(cc1N2CCN(CC2)C(=O)C
    3=CC(=O)NC(=O)N3)Cl)C(F)(F)F; O=C(C1=CC(
    =O)NC(=O)N1)N1CCN(CC1)c1ccc(c(Cl)c1)C(F)
    (F)F    		 6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione
    7350
    5ZK
    CHEMBL5177286
    ZINC000041527945    		 4 C7 H9 N5 InChI=1S/C7H9N5/c1-4-5-6(
    12-11-4)7(8-2)10-3-9-5/h3
    H,1-2H3,(H,11,12)(H,8,9,1
    0);
    SUUWWTXOJILAMU-UHFFFAOYSA-N    		 Cc1c2c(c(ncn2)NC)[nH]n1; CNc1ncnc2c(C)n[
    nH]c12    		 ~{N},3-dimethyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
    7351
    5ZL    		 8 C9 H17 N2 O18 P4 InChI=1S/C9H16N2O18P4/c12
    -6-4(3-25-32(21,22)29-33(
    23,24)28-31(18,19)20)26-8
    (7(6)13)11-2-1-5(10-9(11)
    14)27-30(15,16)17/h1-2,4,
    6-8,12-13H,3H2,(H6,15,16,
    17,18,19,20,21,22,23,24)/
    p+1/t4-,6-,7-,8-/m1/s1;
    RYGLMDXZXSWNKW-XVFCMESISA-O    		 c1c[n+](c(nc1OP(=O)(O)O)O)C2C(C(C(O2)COP
    (=O)(O)OP(=O)(O)OP(=O)(O)O)O)O; O[CH]1[C
    H](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O
    [P](O)(O)=O)[n+]2ccc(O[P](O)(O)=O)nc2O;
    O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(
    =O)O[P](O)(=O)O[P](O)(O)=O)[n+]2ccc(O[P]
    (O)(O)=O)nc2O; c1c[n+](c(nc1OP(=O)(O)O)O
    )[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)
    OP(=O)(O)OP(=O)(O)O)O)O    		 [[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(2-oxidanyl-4-phosphonooxy-pyrimidin-1-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    7352
    5ZM
    ZINC000041325230    		 1 C16 H14 F N O InChI=1S/C16H14FNO/c1-16(
    2)13-9-11(5-8-14(13)18-15
    (16)19)10-3-6-12(17)7-4-1
    0/h3-9H,1-2H3,(H,18,19);
    VXOIAVBQYFDIBS-UHFFFAOYSA-N    		 CC1(c2cc(ccc2NC1=O)c3ccc(cc3)F)C; CC1(C)
    C(=O)Nc2ccc(cc12)c3ccc(F)cc3    		 5-(4-FLUOROPHENYL)-3,3-DIMETHYL-INDOLIN-2-ONE
    7353
    5ZN    		 1 C16 H15 Cl N4 O4 InChI=1S/C16H15ClN4O4/c17
    -12-7-11(2-1-10(12)9-22)2
    0-3-5-21(6-4-20)15(24)13-
    8-14(23)19-16(25)18-13/h1
    -2,7,9H,3-6,8H2,(H,19,23,
    25);
    KUILKXDVCXJXPR-UHFFFAOYSA-N    		 Clc1cc(ccc1C=O)N2CCN(CC2)C(=O)C3=NC(=O)N
    C(=O)C3; c1cc(c(cc1N2CCN(CC2)C(=O)C3=NC(
    =O)NC(=O)C3)Cl)C=O; O=C(C=1CC(=O)NC(=O)N
    =1)N1CCN(CC1)c1ccc(C=O)c(Cl)c1    		 2-chloro-4-[4-(2,6-dioxo-1,2,5,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]benzaldehyde
    7354
    5ZO
    CHEMBL4861582    		 8 C18 H15 N O3 S InChI=1S/C18H15NO3S/c1-22
    -14-8-6-12(7-9-14)10-13(1
    1-17(20)21)18-19-15-4-2-3
    -5-16(15)23-18/h2-10H,11H
    2,1H3,(H,20,21)/b13-10+;
    SONSOTYJHQIJQV-JLHYYAGUSA-N    		 COc1ccc(cc1)\C=C(/CC(O)=O)c2sc3ccccc3n2;
    COc1ccc(cc1)/C=C(\CC(=O)O)/c2nc3ccccc3s
    2; COc1ccc(cc1)C=C(CC(O)=O)c2sc3ccccc3n2
    ; COc1ccc(cc1)C=C(CC(=O)O)c2nc3ccccc3s2    		 (~{E})-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid
    7355
    5ZP
    CHEMBL5090085    		 1 C31 H33 N5 O2 InChI=1S/C31H33N5O2/c1-17
    (2)24(16-27(37)32-18(3)20
    -9-6-5-7-10-20)30-35-36-3
    1(38-30)25-15-26-23-12-8-
    11-22(21-13-14-21)28(23)3
    4-29(26)33-19(25)4/h5-12,
    15,17-18,21,24H,13-14,16H
    2,1-4H3,(H,32,37)(H,33,34
    )/t18-,24+/m1/s1;
    PHZKSLPIUQGPAT-KOSHJBKYSA-N    		 Cc1c(cc2c3cccc(c3[nH]c2n1)C4CC4)c5nnc(o5
    )C(CC(=O)NC(C)c6ccccc6)C(C)C; CC(C)[C@H]
    (CC(=O)N[C@H](C)c1ccccc1)c2oc(nn2)c3cc4c
    ([nH]c5c(cccc45)C6CC6)nc3C; Cc1c(cc2c3cc
    cc(c3[nH]c2n1)C4CC4)c5nnc(o5)[C@@H](CC(=
    O)N[C@H](C)c6ccccc6)C(C)C; CC(C)[CH](CC(
    =O)N[CH](C)c1ccccc1)c2oc(nn2)c3cc4c([nH]
    c5c(cccc45)C6CC6)nc3C    		 (3~{S})-3-[5-(8-cyclopropyl-2-methyl-9~{H}-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-~{N}-[(1~{R})-1-phenylethyl]pentanamide
    7356
    5ZQ    		 1 C25 H23 Cl N6 O S InChI=1S/C25H23ClN6OS/c1-
    14-15(2)34-25-22(14)23(17
    -7-9-18(26)10-8-17)29-20(
    24-31-30-16(3)32(24)25)12
    -21(33)28-13-19-6-4-5-11-
    27-19/h4-11,20H,12-13H2,1
    -3H3,(H,28,33)/t20-/m0/s1;
    IQSNRFQUNLCFPX-FQEVSTJZSA-N    		 Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)N
    Cc4ccccn4)c5ccc(cc5)Cl)C; Cc1sc2n3c(C)nn
    c3[C@H](CC(=O)NCc4ccccn4)N=C(c5ccc(Cl)cc
    5)c2c1C; Cc1sc2n3c(C)nnc3[CH](CC(=O)NCc4
    ccccn4)N=C(c5ccc(Cl)cc5)c2c1C; Cc1c(sc-2
    c1C(=NC(c3n2c(nn3)C)CC(=O)NCc4ccccn4)c5c
    cc(cc5)Cl)C; Clc1ccc(cc1)C1=NC(CC(=O)NCc
    2ccccn2)c2nnc(C)n2c2sc(C)c(C)c21    		 2-[(6S,10S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-[(pyridin-2-yl)methyl]acetamide
    7357
    5ZR    		 2 C11 H18 N2 O2 S InChI=1S/C11H18N2O2S/c1-2
    -3-4-5-6-7-8-9(10(14)15)1
    3-11(12)16-8/h2-7H2,1H3,(
    H2,12,13)(H,14,15);
    REOSVLTUJCDFJX-UHFFFAOYSA-N    		 CCCCCCCc1sc(N)nc1C(O)=O; CCCCCCCc1c(nc(s
    1)N)C(=O)O    		 2-azanyl-5-heptyl-1,3-thiazole-4-carboxylic acid
    7358
    5ZS    		 2 C13 H22 N2 O7 InChI=1S/C13H22N2O7/c16-1
    0(13(21)22)3-5-14-8(11(17
    )18)4-7-15-6-1-2-9(15)12(
    19)20/h8-10,14,16H,1-7H2,
    (H,17,18)(H,19,20)(H,21,2
    2)/t8-,9-,10-/m0/s1;
    OQMAZRGKYAMKSN-GUBZILKMSA-N    		 C1CC(N(C1)CCC(C(=O)O)NCCC(C(=O)O)O)C(=O)
    O; C1C[C@H](N(C1)CC[C@@H](C(=O)O)NCC[C@@
    H](C(=O)O)O)C(=O)O; O[C@@H](CCN[C@@H](CC
    N1CCC[C@H]1C(O)=O)C(O)=O)C(O)=O; O[CH](C
    CN[CH](CCN1CCC[CH]1C(O)=O)C(O)=O)C(O)=O    		 (2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]pyrrolidine-2-carboxylic acid
    7359
    5ZT    		 1 C16 H17 Cl N4 O4 InChI=1S/C16H17ClN4O4/c17
    -12-7-11(2-1-10(12)9-22)2
    0-3-5-21(6-4-20)15(24)13-
    8-14(23)19-16(25)18-13/h1
    -2,7,22H,3-6,8-9H2,(H,19,
    23,25);
    LOQJVSKMCQMDKR-UHFFFAOYSA-N    		 O=C(C=1CC(=O)NC(=O)N=1)N1CCN(CC1)c1ccc(C
    O)c(Cl)c1; c1cc(c(cc1N2CCN(CC2)C(=O)C3=N
    C(=O)NC(=O)C3)Cl)CO; OCc1ccc(cc1Cl)N2CCN
    (CC2)C(=O)C3=NC(=O)NC(=O)C3    		 6-{4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(3H,5H)-dione
    7360
    5ZU    		 2 C9 H8 N2 O2 S2 InChI=1S/C9H8N2O2S2/c10-9
    -11-7(8(12)13)6(15-9)4-5-
    2-1-3-14-5/h1-3H,4H2,(H2,
    10,11)(H,12,13);
    KALMSBPPQREWFB-UHFFFAOYSA-N    		 Nc1sc(Cc2sccc2)c(n1)C(O)=O; c1cc(sc1)Cc2
    c(nc(s2)N)C(=O)O    		 2-azanyl-5-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxylic acid
    7361
    5ZV    		 1 C21 H27 F N7 O13 P2 InChI=1S/C21H27FN7O13P2/c
    22-12-14(30)10(40-20(12)2
    8-3-1-2-9(4-28)18(24)33)5
    -38-43(34,35)42-44(36,37)
    39-6-11-15(31)16(32)21(41
    -11)29-8-27-13-17(23)25-7
    -26-19(13)29/h1-4,7-8,10-
    12,14-16,20-21,30-32H,5-6
    H2,(H2,24,33)(H,34,35)(H,
    36,37)(H2,23,25,26)/t10-,
    11-,12+,14-,15-,16-,20-,2
    1-/m1/s1;
    KKCPXEYWHWVQJS-IVHCLJLKSA-N    		 NC(=O)c1ccc[n](c1)[CH]2O[CH](CO[P](O)(=O
    )O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n
    4cnc5c(N)ncnc45)[CH](O)[CH]2F; c1nc(c2c(
    n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O
    CC4C(C(C(O4)[N]5=CC=CC(=C5)C(=O)N)F)O)O)
    O)N; NC(=O)c1ccc[n](c1)[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]2F; 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)[N]5=CC=CC(=C5
    )C(=O)N)F)O)O)O)N    		 [[(2~{R},3~{R},4~{S},5~{R})-5-(3-aminocarbonylpyridin-1-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    7362
    5ZW
    CHEMBL5088611    		 1 C15 H15 Cl N4 O3 InChI=1S/C15H15ClN4O3/c16
    -10-1-3-11(4-2-10)19-5-7-
    20(8-6-19)14(22)12-9-13(2
    1)18-15(23)17-12/h1-4,9H,
    5-8H2,(H2,17,18,21,23);
    UPTYXISDRSIHCH-UHFFFAOYSA-N    		 Clc1ccc(cc1)N2CCN(CC2)C(=O)C3=CC(=O)NC(=
    O)N3; c1cc(ccc1N2CCN(CC2)C(=O)C3=CC(=O)N
    C(=O)N3)Cl; O=C(C1=CC(=O)NC(=O)N1)N1CCN(
    CC1)c1ccc(Cl)cc1    		 6-[4-(4-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
    7363
    5ZX    		 10 C12 H12 N2 O2 S InChI=1S/C12H12N2O2S/c13-
    12-14-10(11(15)16)9(17-12
    )7-6-8-4-2-1-3-5-8/h1-5H,
    6-7H2,(H2,13,14)(H,15,16);
    JARXXMAFINZHLY-UHFFFAOYSA-N    		 c1ccc(cc1)CCc2c(nc(s2)N)C(=O)O; Nc1sc(CC
    c2ccccc2)c(n1)C(O)=O    		 2-azanyl-5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid
    7364
    5ZY    		 2 C21 H32 N8 O14 P2 InChI=1S/C21H32N8O14P2/c2
    2-9(4-30)2-1-3-28-20-16(4
    2-21(28)24)14(32)11(41-20
    )6-39-45(36,37)43-44(34,3
    5)38-5-10-13(31)15(33)19(
    40-10)29-8-27-12-17(23)25
    -7-26-18(12)29/h4,7-11,13
    -16,19-20,24,31-33H,1-3,5
    -6,22H2,(H,34,35)(H,36,37
    )(H2,23,25,26)/b24-21-/t9
    -,10-,11-,13-,14-,15-,16-
    ,19-,20+/m1/s1;
    ZUWDPDYSBKPILX-IHCGFKTISA-N    		 N[C@H](CCCN1[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]2OC1=N)C=
    O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(
    O)OP(=O)(O)OCC4C(C5C(O4)N(C(=N)O5)CCCC(C
    =O)N)O)O)O)N; [H]/N=C\1/N([C@@H]2[C@H](O
    1)[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[
    C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc
    5N)O)O)O)CCC[C@H](C=O)N; N[CH](CCCN1[CH]
    2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[C
    H]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O
    )[CH]2OC1=N)C=O    		 [[(3~{a}~{S},5~{R},6~{R},6~{a}~{R})-2-azanylidene-3-[(4~{R})-4-azanyl-5-oxidanylidene-pentyl]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxazol-5-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    7365
    5ZZ    		 1 C8 H13 N O4 S InChI=1S/C8H13NO4S/c1-7(2
    )4(5(10)11)9-8(3,14-7)6(1
    2)13/h4,9H,1-3H3,(H,10,11
    )(H,12,13)/t4-,8-/m1/s1;
    VYZKCSMVPAWSBH-SPGJFGJESA-N    		 CC1(C(NC(S1)(C)C(=O)O)C(=O)O)C; C[C@]1(N
    [C@@H](C(S1)(C)C)C(=O)O)C(=O)O; CC1(C)S[
    C](C)(N[CH]1C(O)=O)C(O)=O; CC1(C)S[C@@](
    C)(N[C@@H]1C(O)=O)C(O)=O    		 (2~{R},4~{R})-2,5,5-trimethyl-1,3-thiazolidine-2,4-dicarboxylic acid
    7366
    600
    ZINC000095608011    		 4 C43 H42 F2 N4 O7 P2 InChI=1S/C43H42F2N4O7P2/c
    1-28(2)23-39(56-3)37-22-1
    9-32-24-33(25-40(41(32)46
    -37)57(50,51)52)31-17-13-
    29(14-18-31)26-42(34-9-5-
    4-6-10-34,49-38-12-8-7-11
    -36(38)47-48-49)27-30-15-
    20-35(21-16-30)43(44,45)5
    8(53,54)55/h4-22,24-25,28
    ,39H,23,26-27H2,1-3H3,(H2
    ,50,51,52)(H2,53,54,55)/t
    39-,42+/m0/s1;
    USHZWXCUJLENMD-KWLHKINFSA-N    		 O=P(O)(O)c1c7nc(ccc7cc(c1)c2ccc(cc2)CC(c
    3ccccc3)(n5nnc4ccccc45)Cc6ccc(cc6)C(F)(F
    )P(=O)(O)O)C(OC)CC(C)C; CC(C)CC(c1ccc2cc
    (cc(c2n1)P(=O)(O)O)c3ccc(cc3)CC(Cc4ccc(c
    c4)C(F)(F)P(=O)(O)O)(c5ccccc5)n6c7ccccc7
    nn6)OC; CC(C)C[C@@H](c1ccc2cc(cc(c2n1)P(
    =O)(O)O)c3ccc(cc3)C[C@@](Cc4ccc(cc4)C(F)
    (F)P(=O)(O)O)(c5ccccc5)n6c7ccccc7nn6)OC;
    CO[CH](CC(C)C)c1ccc2cc(cc(c2n1)[P](O)(O
    )=O)c3ccc(C[C](Cc4ccc(cc4)C(F)(F)[P](O)(
    O)=O)(n5nnc6ccccc56)c7ccccc7)cc3; CO[C@@
    H](CC(C)C)c1ccc2cc(cc(c2n1)[P](O)(O)=O)c
    3ccc(C[C@](Cc4ccc(cc4)C(F)(F)[P](O)(O)=O
    )(n5nnc6ccccc56)c7ccccc7)cc3    		 6-[4-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-[(1S)-1-METHOXY-3-METHYLBUTYL]QUINOLIN-8-YLPHOSPHONIC ACID
    7367
    601
    CHEMBL3091865
    ZINC000000137335    		 1 C9 H13 N3 O InChI=1S/C9H13N3O/c1-12(2
    )8-5-3-7(4-6-8)9(13)11-10
    /h3-6H,10H2,1-2H3,(H,11,1
    3);
    HITIGLAGJBMISF-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)C(=O)NN 4-(dimethylamino)benzohydrazide
    7368
    602
    ZINC000263620494    		 4 C11 H19 N5 O7 S InChI=1S/C11H19N5O7S/c17-
    6-16-5-8(15-23-24(20,21)2
    2)1-2-9(16)11(19)14-13-10
    (18)7-3-12-4-7/h6-9,12,15
    H,1-5H2,(H,13,18)(H,14,19
    )(H,20,21,22)/t8-,9+/m1/s
    1;
    HAUQKJYOKXFFAB-BDAKNGLRSA-N    		 O[S](=O)(=O)ON[C@@H]1CC[C@H](N(C1)C=O)C(
    =O)NNC(=O)C2CNC2; C1C[C@H](N(C[C@@H]1NOS
    (=O)(=O)O)C=O)C(=O)NNC(=O)C2CNC2; O[S](=
    O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O)NNC(=O
    )C2CNC2; C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O
    )NNC(=O)C2CNC2    		 [[(3~{R},6~{S})-6-[(azetidin-3-ylcarbonylamino)carbamoyl]-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
    7369
    603
    ZINC000584905280    		 4 C26 H25 N3 O7 S InChI=1S/C26H25N3O7S/c27-
    14-16-9-11-20(12-10-16)37
    (34,35)28-15-21-23(30)24(
    31)22(26(33)36-21)29-25(3
    2)19-8-4-7-18(13-19)17-5-
    2-1-3-6-17/h1-13,21-24,26
    ,28,30-31,33H,15H2,(H,29,
    32)/t21-,22-,23-,24-,26+/
    m1/s1;
    MPZFVCYRXPGUGA-YLLXKFEGSA-N    		 O[CH]1O[CH](CN[S](=O)(=O)c2ccc(cc2)C#N)[
    CH](O)[CH](O)[CH]1NC(=O)c3cccc(c3)c4cccc
    c4; c1ccc(cc1)c2cccc(c2)C(=O)N[C@@H]3[C@
    H]([C@@H]([C@H](O[C@@H]3O)CNS(=O)(=O)c4c
    cc(cc4)C#N)O)O; O[C@H]1O[C@H](CN[S](=O)(
    =O)c2ccc(cc2)C#N)[C@@H](O)[C@H](O)[C@H]1
    NC(=O)c3cccc(c3)c4ccccc4; c1ccc(cc1)c2cc
    cc(c2)C(=O)NC3C(C(C(OC3O)CNS(=O)(=O)c4cc
    c(cc4)C#N)O)O    		 ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-tris(oxidanyl)oxan-3-yl]-3-phenyl-benzamide
    7370
    604
    ZINC000200849034    		 4 C19 H21 Br N2 O10 S InChI=1S/C19H21BrN2O10S/c
    1-8-11(18(26)27)6-13(31-8
    )33(29,30)21-7-12-15(23)1
    6(24)14(19(28)32-12)22-17
    (25)9-3-2-4-10(20)5-9/h2-
    6,12,14-16,19,21,23-24,28
    H,7H2,1H3,(H,22,25)(H,26,
    27)/t12-,14-,15-,16-,19+/
    m1/s1;
    GEVMYBPXLUPCSS-OREGDWJXSA-N    		 Cc1oc(cc1C(O)=O)[S](=O)(=O)NC[CH]2O[CH](
    O)[CH](NC(=O)c3cccc(Br)c3)[CH](O)[CH]2O;
    Cc1c(cc(o1)S(=O)(=O)NC[C@@H]2[C@H]([C@@
    H]([C@H]([C@H](O2)O)NC(=O)c3cccc(c3)Br)O
    )O)C(=O)O; Cc1c(cc(o1)S(=O)(=O)NCC2C(C(C
    (C(O2)O)NC(=O)c3cccc(c3)Br)O)O)C(=O)O; C
    c1oc(cc1C(O)=O)[S](=O)(=O)NC[C@H]2O[C@H]
    (O)[C@H](NC(=O)c3cccc(Br)c3)[C@@H](O)[C@
    @H]2O    		 2-[(3-bromobenzene-1-carbonyl)amino]-6-{[(4-carboxy-5-methylfuran-2-yl)sulfonyl]amino}-2,6-dideoxy-alpha-D-glucopyranos e;
    5-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-[(3-bromophenyl)carbonylamino]-3,4,6-tris(oxidanyl)oxan-2-yl]methylsulfamoyl]-2-m ethyl-furan-3-carboxylic acid;
    2-[(3-bromobenzene-1-carbonyl)amino]-6-{[(4-carboxy-5-methylfuran-2-yl)sulfonyl]amino}-2,6-dideoxy-alpha-D-glucose;
    2-[(3-bromobenzene-1-carbonyl)amino]-6-{[(4-carboxy-5-methylfuran-2-yl)sulfonyl]amino}-2,6-dideoxy-D-glucose;
    2-[(3-bromobenzene-1-carbonyl)amino]-6-{[(4-carboxy-5-methylfuran-2-yl)sulfonyl]amino}-2,6-dideoxy-glucose
    7371
    605
    CHEMBL452289
    DB07181
    ZINC000024981641    		 2 C21 H18 F2 N2 O InChI=1S/C21H18F2N2O/c22-
    18-8-9-19(23)17(11-18)12-
    20(24)14-6-4-13(5-7-14)15
    -2-1-3-16(10-15)21(25)26/
    h1-11,20H,12,24H2,(H2,25,
    26)/t20-/m1/s1;
    JYKFWUXBFJJDTP-HXUWFJFHSA-N    		 c1cc(cc(c1)C(=O)N)c2ccc(cc2)[C@@H](Cc3cc
    (ccc3F)F)N; c1cc(cc(c1)C(=O)N)c2ccc(cc2)
    C(Cc3cc(ccc3F)F)N; N[C@H](Cc1cc(F)ccc1F)
    c2ccc(cc2)c3cccc(c3)C(N)=O; Fc1ccc(F)cc1
    CC(c3ccc(c2cc(C(=O)N)ccc2)cc3)N; N[CH](C
    c1cc(F)ccc1F)c2ccc(cc2)c3cccc(c3)C(N)=O    		 4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide
    7372
    606
    ZINC000016052373    		 3 C19 H24 N3 O4 P InChI=1S/C19H24N3O4P/c20-
    19(21)22-16-10-4-9-15(12-
    16)17(18(23)24)13-27(25,2
    6)11-5-8-14-6-2-1-3-7-14/
    h1-4,6-7,9-10,12,17H,5,8,
    11,13H2,(H,23,24)(H,25,26
    )(H4,20,21,22)/t17-/m0/s1;
    HFRHWTYCVGKGIE-KRWDZBQOSA-N    		 [H]/N=C(/N)\Nc1cccc(c1)[C@H](C[P@](=O)(C
    CCc2ccccc2)O)C(=O)O; O=C(O)C(c1cc(NC(=[N
    @H])N)ccc1)CP(=O)(O)CCCc2ccccc2; [H]N=C(
    N)Nc1cccc(c1)C(CP(=O)(CCCc2ccccc2)O)C(=O
    )O; NC(=N)Nc1cccc(c1)[CH](C[P](O)(=O)CCC
    c2ccccc2)C(O)=O; NC(=N)Nc1cccc(c1)[C@H](
    C[P@](O)(=O)CCCc2ccccc2)C(O)=O    		 (2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(S)-HYDROXY(3-PHENYLPROPYL)PHOSPHORYL]PROPANOIC ACID
    7373
    607    		 1 C24 H19 N5 O5 InChI=1S/C24H21N5O5/c25-1
    7-4-2-1-3-13(17)15-7-12(1
    4(24(33)34)10-20(30)31)8-
    16(21(15)32)23-28-18-6-5-
    11(22(26)27)9-19(18)29-23
    /h1-9,14,32H,10,25H2,(H3,
    26,27)(H,28,29)(H,30,31)(
    H,33,34)/p-2/t14-/m1/s1;
    KLIWSPNZLMZLEF-CQSZACIVSA-L    		 c1ccc(c(c1)c2cc(cc(c2[O-])c3[nH]c4ccc(cc
    4n3)C(=[NH2+])N)C(CC(=O)[O-])C(=O)[O-])N
    ; NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(c
    3[O-])c4ccccc4N)[CH](CC([O-])=O)C([O-])=
    O; c1ccc(c(c1)c2cc(cc(c2[O-])c3[nH]c4ccc
    (cc4n3)C(=[NH2+])N)[C@@H](CC(=O)[O-])C(=
    O)[O-])N; NC(=[NH2+])c1ccc2[nH]c(nc2c1)c
    3cc(cc(c3[O-])c4ccccc4N)[C@@H](CC([O-])=
    O)C([O-])=O; [O-]C(=O)CC(C([O-])=O)c4cc(
    c2nc1cc(ccc1n2)\C(=[NH2+])N)c([O-])c(c3c
    cccc3N)c4    		 2-(2'-AMINO-5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE;
    CRA_18607
    7374
    608
    CHEMBL385178
    DB07183    		 2 C24 H20 N4 O2 InChI=1S/C24H20N4O2/c29-2
    4(22-7-4-14-26-23(22)27-1
    7-18-12-15-25-16-13-18)28
    -19-8-10-21(11-9-19)30-20
    -5-2-1-3-6-20/h1-16H,17H2
    ,(H,26,27)(H,28,29);
    CPVRYQAOUPSUDO-UHFFFAOYSA-N    		 O=C(c2cccnc2NCc1ccncc1)Nc4ccc(Oc3ccccc3)
    cc4; c1ccc(cc1)Oc2ccc(cc2)NC(=O)c3cccnc3
    NCc4ccncc4; O=C(Nc1ccc(Oc2ccccc2)cc1)c3c
    ccnc3NCc4ccncc4    		 N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicotinamide
    7375
    609
    CHEMBL1182777
    ZINC000000009295    		 1 C19 H10 N2 O3 InChI=1S/C19H10N2O3/c22-1
    8-13-5-3-4-10-11(19(23)24
    )8-9-12(16(10)13)17-20-14
    -6-1-2-7-15(14)21(17)18/h
    1-9H,(H,23,24);
    MYKOWOGZBMOVBJ-UHFFFAOYSA-N    		 O=C(O)c5c3cccc4C(=O)n1c(nc2ccccc12)c(c34
    )cc5; c1ccc2c(c1)nc-3n2C(=O)c4cccc5c4c3c
    cc5C(=O)O; OC(=O)c1ccc2c3nc4ccccc4n3C(=O
    )c5cccc1c25    		 7-oxo-7H-benzimidazo[2,1-a]benz[de]isoquinoline-3-carboxylic acid
    7376
    60A
    ZINC000584905193    		 2 C6 H14 O4 InChI=1S/C6H14O4/c1-6(10-
    5-8)4-9-3-2-7/h6-8H,2-5H2
    ,1H3/t6-/m1/s1;
    DTSSVYVAVAHLGJ-ZCFIWIBFSA-N    		 CC(COCCO)OCO; C[C@H](COCCO)OCO; C[CH](CO
    CCO)OCO    		 2-[(2~{R})-2-(hydroxymethyloxy)propoxy]ethanol
    7377
    60B
    CHEMBL5281373
    ZINC000222725730    		 1 C20 H22 N8 O2 S InChI=1S/C20H22N8O2S/c1-1
    2(2)28-13(3)24-16-10-22-1
    9(8-17(16)28)25-18-6-7-21
    -20(26-18)14-9-23-27(11-1
    4)31(29,30)15-4-5-15/h6-1
    2,15H,4-5H2,1-3H3,(H,21,2
    2,25,26);
    NOWVRPHFPYFSDG-UHFFFAOYSA-N    		 CC(C)n1c(C)nc2cnc(Nc3ccnc(n3)c4cnn(c4)[S
    ](=O)(=O)C5CC5)cc12; Cc1nc2cnc(cc2n1C(C)
    C)Nc3ccnc(n3)c4cnn(c4)S(=O)(=O)C5CC5    		 ~{N}-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine
    7378
    60C
    ZINC000085548520    		 3 C60 InChI=1S/C60/c1-2-5-6-3(1
    )8-12-10-4(1)9-11-7(2)17-
    21-13(5)23-24-14(6)22-18(
    8)28-20(12)30-26-16(10)15
    (9)25-29-19(11)27(17)37-4
    1-31(21)33(23)43-44-34(24
    )32(22)42-38(28)48-40(30)
    46-36(26)35(25)45-39(29)4
    7(37)55-49(41)51(43)57-52
    (44)50(42)56(48)59-54(46)
    53(45)58(55)60(57)59;
    XMWRBQBLMFGWIX-UHFFFAOYSA-N    		 c12c3C4=C5c1c6c7c8c2c9c%10c3C%11=C%12c%1
    0c%13c%14c9c8c%15c%16c7C%17=C6C%18=C5c%1
    9c%20C4=C%11c%21c%20c%22c%23c%19c%18c%24
    C%17=C%25C%16=C%26c%15c%14C%27=C%13C%28=
    C%12c%21c%29c%22c%30c%23c%24c%25c%31C%26
    =C%27c(c%28%29)c%30%31; c12c3c4c5c1c6c7c
    8c2c9c1c3c2c3c4c4c%10c5c5c6c6c7c7c%11c8c
    9c8c9c1c2c1c2c3c4c3c4c%10c5c5c6c6c7c7c%1
    1c8c8c9c1c1c2c3c2c4c5c6c3c7c8c1c23    		 (C_{60}-I_{h})[5,6]fullerene;
    buckminsterfullerene, buckyball
    7379
    60D
    CHEMBL5279275
    ZINC000584905185    		 1 C26 H30 N8 O4 S InChI=1S/C26H30N8O4S/c1-1
    6(2)33-15-21(26(35)30-18-
    6-9-38-10-7-18)20-13-28-2
    4(11-22(20)33)31-23-5-8-2
    7-25(32-23)17-12-29-34(14
    -17)39(36,37)19-3-4-19/h5
    ,8,11-16,18-19H,3-4,6-7,9
    -10H2,1-2H3,(H,30,35)(H,2
    7,28,31,32);
    DJHWPKSBDIEQGY-UHFFFAOYSA-N    		 CC(C)n1cc(c2c1cc(nc2)Nc3ccnc(n3)c4cnn(c4
    )S(=O)(=O)C5CC5)C(=O)NC6CCOCC6; CC(C)n1c
    c(C(=O)NC2CCOCC2)c3cnc(Nc4ccnc(n4)c5cnn(
    c5)[S](=O)(=O)C6CC6)cc13    		 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-~{N}-(oxan-4-yl)-1-propan-2-yl-pyrrolo[3,2-c]pyridine-3-carboxamide
    7380
    60E
    CHEMBL5282118
    ZINC000584905305    		 1 C26 H33 N9 O3 S InChI=1S/C26H33N9O3S/c1-5
    -16(2)35-21-10-23(28-12-2
    0(21)25(32-35)33-14-18(15
    -33)26(3,4)36)30-22-8-9-2
    7-24(31-22)17-11-29-34(13
    -17)39(37,38)19-6-7-19/h8
    -13,16,18-19,36H,5-7,14-1
    5H2,1-4H3,(H,27,28,30,31)
    /t16-/m0/s1;
    RDWYRIOEHIKPRE-INIZCTEOSA-N    		 CC[C@H](C)n1c2cc(ncc2c(n1)N3CC(C3)C(C)(C
    )O)Nc4ccnc(n4)c5cnn(c5)S(=O)(=O)C6CC6; C
    C[C@H](C)n1nc(N2CC(C2)C(C)(C)O)c3cnc(Nc4
    ccnc(n4)c5cnn(c5)[S](=O)(=O)C6CC6)cc13;
    CCC(C)n1c2cc(ncc2c(n1)N3CC(C3)C(C)(C)O)N
    c4ccnc(n4)c5cnn(c5)S(=O)(=O)C6CC6; CC[CH
    ](C)n1nc(N2CC(C2)C(C)(C)O)c3cnc(Nc4ccnc(
    n4)c5cnn(c5)[S](=O)(=O)C6CC6)cc13    		 2-[1-[1-[(2~{S})-butan-2-yl]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]azetidin-3-yl]propan-2-ol
    7381
    60F    		 0 C12 H13 N O4 S InChI=1S/C12H13NO4S/c13-1
    0(12(16)17)7-18-11(15)6-3
    -8-1-4-9(14)5-2-8/h1-6,10
    ,14H,7,13H2,(H,16,17)/b6-
    3+/t10-/m0/s1;
    RIXZOZKLGOTDHO-YVGDHZEHSA-N    		 c1cc(ccc1/C=C/C(=O)SC[C@@H](C(=O)O)N)O;
    N[CH](CSC(=O)C=Cc1ccc(O)cc1)C(O)=O; N[C@
    @H](CSC(=O)/C=C/c1ccc(O)cc1)C(O)=O; c1cc
    (ccc1C=CC(=O)SCC(C(=O)O)N)O    		 (2~{R})-2-azanyl-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl-propanoic acid
    7382
    60G
    CHEMBL2313154
    ZINC000001532062    		 33 C16 H18 N4 O7 S InChI=1S/C16H18N4O7S/c1-2
    5-12-8-13(26-2)18-15(17-1
    2)19-16(22)20-28(23,24)9-
    10-6-4-5-7-11(10)14(21)27
    -3/h4-8H,9H2,1-3H3,(H2,17
    ,18,19,20,22);
    XMQFTWRPUQYINF-UHFFFAOYSA-N    		 COc1cc(nc(n1)NC(=O)NS(=O)(=O)Cc2ccccc2C(
    =O)OC)OC; COC(=O)c1ccccc1C[S](=O)(=O)NC(
    =O)Nc2nc(OC)cc(OC)n2    		 methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate;
    Bensulfuron methyl
    7383
    60H
    ZINC000002386288    		 2 C17 H19 N InChI=1S/C17H19N/c1-3-8-1
    4(9-4-1)17(16-12-7-13-18-
    16)15-10-5-2-6-11-15/h1-6
    ,8-11,16-18H,7,12-13H2/t1
    6-/m0/s1;
    OXOBKZZXZVFOBB-INIZCTEOSA-N    		 C1CN[C@@H](C1)C(c2ccccc2)c3ccccc3; c1ccc
    (cc1)C(c2ccccc2)C3CCCN3; c1ccc(cc1)C(c2c
    cccc2)[C@@H]3CCCN3; C1CN[CH](C1)C(c2cccc
    c2)c3ccccc3    		 (2~{S})-2-(diphenylmethyl)pyrrolidine
    7384
    60I
    CHEMBL4758112    		 2 C24 H34 N6 O InChI=1S/C24H34N6O/c1-17-
    22(18(2)27(6)26-17)23(31)
    29-13-11-28(12-14-29)15-2
    1-25-19-9-7-8-10-20(19)30
    (21)16-24(3,4)5/h7-10H,11
    -16H2,1-6H3;
    YHWDDYZFKUHHMW-UHFFFAOYSA-N    		 Cn1nc(C)c(c1C)C(=O)N2CCN(CC2)Cc3nc4ccccc
    4n3CC(C)(C)C; Cc1c(c(n(n1)C)C)C(=O)N2CCN
    (CC2)Cc3nc4ccccc4n3CC(C)(C)C; O=C(c1c(C)
    n(C)nc1C)N1CCN(Cc2nc3ccccc3n2CC(C)(C)C)C
    C1    		 [4-[[3-(2,2-dimethylpropyl)-1~{H}-benzimidazol-2-yl]methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
    7385
    60J    		 4 C10 H10 N2 O2 S2 InChI=1S/C10H10N2O2S2/c11
    -10-12-8(9(13)14)7(16-10)
    4-3-6-2-1-5-15-6/h1-2,5H,
    3-4H2,(H2,11,12)(H,13,14);
    SUXXXFYCNZRVEM-UHFFFAOYSA-N    		 Nc1sc(CCc2sccc2)c(n1)C(O)=O; c1cc(sc1)CC
    c2c(nc(s2)N)C(=O)O    		 2-azanyl-5-(2-thiophen-2-ylethyl)-1,3-thiazole-4-carboxylic acid
    7386
    60K
    ZINC000034649918    		 4 C15 H12 N4 O5 S InChI=1S/C15H12N4O5S/c16-
    25(23,24)10-4-2-9(3-5-10)
    18-19-13-11-7-8(15(21)22)
    1-6-12(11)17-14(13)20/h1-
    7,18H,(H,21,22)(H2,16,23,
    24)(H,17,19,20);
    JHTDQQNFBRWRSP-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(cc23)
    C(O)=O)cc1; c1cc(ccc1N/N=C\2/c3cc(ccc3NC
    2=O)C(=O)O)S(=O)(=O)N; N[S](=O)(=O)c1ccc
    (N\N=C2/C(=O)Nc3ccc(cc23)C(O)=O)cc1; O=S
    (=O)(N)c1ccc(cc1)N/N=C3/c2cc(ccc2NC3=O)C
    (=O)O; c1cc(ccc1NN=C2c3cc(ccc3NC2=O)C(=O
    )O)S(=O)(=O)N    		 (3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxylic acid
    7387
    60L
    CHEMBL3780615
    ZINC000012370292    		 1 C12 H13 N S InChI=1S/C12H13NS/c1-13-9
    -10-4-2-5-11(8-10)12-6-3-
    7-14-12/h2-8,13H,9H2,1H3;
    BIULJOFRQMLCQK-UHFFFAOYSA-N    		 CNCc1cccc(c1)c2cccs2; CNCc1cccc(c1)c2scc
    c2    		 ~{N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine
    7388
    60M
    CHEMBL5284352
    ZINC000034963090    		 3 C7 H8 N O5 P InChI=1S/C7H8NO5P/c9-7(10
    )6-3-1-2-5(8-6)4-14(11,12
    )13/h1-3H,4H2,(H,9,10)(H2
    ,11,12,13);
    HIDJRVUSOKZHOS-UHFFFAOYSA-N    		 c1cc(nc(c1)C(=O)O)CP(=O)(O)O; OC(=O)c1cc
    cc(C[P](O)(O)=O)n1    		 6-(phosphonomethyl)pyridine-2-carboxylic acid
    7389
    60N
    ZINC000584905155    		 1 C7 H8 N O6 P InChI=1S/C7H8NO6P/c9-6(10
    )4-2-1-3-5(8-4)7(11)15(12
    ,13)14/h1-3,7,11H,(H,9,10
    )(H2,12,13,14)/t7-/m0/s1;
    BMLFSBIYIPWZDN-ZETCQYMHSA-N    		 c1cc(nc(c1)C(=O)O)[C@@H](O)P(=O)(O)O; c1
    cc(nc(c1)C(=O)O)C(O)P(=O)(O)O; O[CH](c1c
    ccc(n1)C(O)=O)[P](O)(O)=O; O[C@H](c1cccc
    (n1)C(O)=O)[P](O)(O)=O    		 6-[(~{S})-oxidanyl(phosphono)methyl]pyridine-2-carboxylic acid
    7390
    60O
    CHEMBL3786383    		 1 C26 H33 N5 O2 InChI=1S/C26H33N5O2/c27-2
    5-24-23(19-5-3-7-21(13-19
    )33-16-22-6-1-2-10-32-22)
    15-31(26(24)29-17-28-25)2
    0-11-18(12-20)14-30-8-4-9
    -30/h3,5,7,13,15,17-18,20
    ,22H,1-2,4,6,8-12,14,16H2
    ,(H2,27,28,29)/t18-,20+,2
    2-/m1/s1;
    UTHVKVUADCCITP-KAGYGMCKSA-N    		 c1cc(cc(c1)OCC2CCCCO2)c3cn(c4c3c(ncn4)N)
    C5CC(C5)CN6CCC6; Nc1ncnc2n(cc(c3cccc(OC[
    CH]4CCCCO4)c3)c12)[CH]5C[CH](C5)CN6CCC6;
    c1cc(cc(c1)OC[C@H]2CCCCO2)c3cn(c4c3c(nc
    n4)N)C5CC(C5)CN6CCC6; Nc1ncnc2n(cc(c3ccc
    c(OC[C@H]4CCCCO4)c3)c12)[C@@H]5C[C@@H](C
    5)CN6CCC6    		 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
    7391
    60P
    CHEMBL4285249
    ZINC000000152287    		 8 C6 H6 O2 S InChI=1S/C6H6O2S/c1-4-2-3
    -9-5(4)6(7)8/h2-3H,1H3,(H
    ,7,8);
    IFLKEBSJTZGCJG-UHFFFAOYSA-N    		 Cc1ccsc1C(=O)O; Cc1ccsc1C(O)=O 3-methylthiophene-2-carboxylic acid
    7392
    60Q
    CHEMBL4227737
    ZINC000000139049    		 2 C11 H9 N O2 InChI=1S/C11H9NO2/c13-11(
    14)9-5-1-2-6-10(9)12-7-3-
    4-8-12/h1-8H,(H,13,14);
    GNWTWXOZRSBCOZ-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)O)n2cccc2; OC(=O)c1ccccc
    1n2cccc2    		 2-pyrrol-1-ylbenzoic acid
    7393
    60R
    CHEMBL3775752
    ZINC000584905238    		 3 C23 H16 F N O3 InChI=1S/C23H16FNO3/c24-1
    6-6-7-18-19(17-4-2-1-3-15
    (17)12-27-22(18)11-16)9-1
    4-5-8-21-20(10-14)25-23(2
    6)13-28-21/h1-11H,12-13H2
    ,(H,25,26)/b19-9+;
    IGQHIUNZKLGBMZ-DJKKODMXSA-N    		 Fc1ccc2c(OCc3ccccc3\C2=C/c4ccc5OCC(=O)Nc
    5c4)c1; c1ccc\2c(c1)COc3cc(ccc3/C2=C/c4c
    cc5c(c4)NC(=O)CO5)F; Fc1ccc2c(OCc3ccccc3
    C2=Cc4ccc5OCC(=O)Nc5c4)c1; c1ccc2c(c1)CO
    c3cc(ccc3C2=Cc4ccc5c(c4)NC(=O)CO5)F    		 6-[(~{E})-(3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene)methyl]-4~{H}-1,4-benzoxazin-3-one
    7394
    60S
    CHEMBL3799879
    ZINC000584905342    		 2 C18 H19 F N8 O S InChI=1S/C18H19FN8OS/c1-9
    -13(19)14(22-2)24-17(23-9
    )27-7-11-15(28)26(3)16(21
    )25-18(11,8-27)12-5-4-10(
    6-20)29-12/h4-5,11H,7-8H2
    ,1-3H3,(H2,21,25)(H,22,23
    ,24)/t11-,18-/m0/s1;
    ZGUINBOSNMEMBB-VOJFVSQTSA-N    		 CNc1nc(nc(C)c1F)N2C[CH]3C(=O)N(C)C(=N)N[
    C]3(C2)c4sc(cc4)C#N; C32(C(CN(c1nc(NC)c(
    F)c(n1)C)C2)C(=O)N(\C(=N)N3)C)c4sc(cc4)C
    #N; Cc1c(c(nc(n1)N2CC3C(=O)N(C(=N)NC3(C2
    )c4ccc(s4)C#N)C)NC)F; [H]/N=C/1\N[C@]2(C
    N(C[C@H]2C(=O)N1C)c3nc(c(c(n3)NC)F)C)c4c
    cc(s4)C#N; CNc1nc(nc(C)c1F)N2C[C@H]3C(=O
    )N(C)C(=N)N[C@]3(C2)c4sc(cc4)C#N    		 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile
    7395
    60T
    CHEMBL3640258
    ZINC000096173852    		 2 C19 H19 F3 N6 O2 InChI=1S/C19H19F3N6O2/c1-
    9-14(22)15(30-3)25-18(24-
    9)28-7-10-16(29)27(2)17(2
    3)26-19(10,8-28)13-11(20)
    5-4-6-12(13)21/h4-6,10H,7
    -8H2,1-3H3,(H2,23,26)/t10
    -,19-/m0/s1;
    NAXGDHGFSCZYGN-OVWNDWIMSA-N    		 Cc1c(c(nc(n1)N2CC3C(=O)N(C(=N)NC3(C2)c4c
    (cccc4F)F)C)OC)F; COc1nc(nc(C)c1F)N2C[CH
    ]3C(=O)N(C)C(=N)N[C]3(C2)c4c(F)cccc4F; C
    Oc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[
    C@]3(C2)c4c(F)cccc4F; c4(nc(N1CC2(C(C1)C
    (=O)N(\C(=N)N2)C)c3c(F)cccc3F)nc(c4F)OC)
    C; [H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c
    3nc(c(c(n3)OC)F)C)c4c(cccc4F)F    		 (2E,4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
    7396
    60U
    CHEMBL3799339
    ZINC000140654359    		 2 C19 H20 F N7 O2 S InChI=1S/C19H20FN7O2S/c1-
    4-29-15-14(20)10(2)23-18(
    24-15)27-8-12-16(28)26(3)
    17(22)25-19(12,9-27)13-6-
    5-11(7-21)30-13/h5-6,12H,
    4,8-9H2,1-3H3,(H2,22,25)/
    t12-,19-/m0/s1;
    NAIWJSDALLQSJO-BUXKBTBVSA-N    		 CCOc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)
    N[C@]3(C2)c4sc(cc4)C#N; CCOc1c(c(nc(n1)N
    2CC3C(=O)N(C(=N)NC3(C2)c4ccc(s4)C#N)C)C)
    F; [H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c
    3nc(c(c(n3)OCC)F)C)c4ccc(s4)C#N; CCOc1nc
    (nc(C)c1F)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2
    )c4sc(cc4)C#N; c1(sc(C#N)cc1)C23CN(CC2C(
    N(C)\C(=N)N3)=O)c4nc(OCC)c(F)c(n4)C    		 5-[(2E,4aR,7aR)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile
    7397
    60V
    CHEMBL3798544
    ZINC000068153020    		 2 C18 H18 F N7 O2 S InChI=1S/C18H18FN7O2S/c1-
    9-13(19)14(28-3)23-17(22-
    9)26-7-11-15(27)25(2)16(2
    1)24-18(11,8-26)12-5-4-10
    (6-20)29-12/h4-5,11H,7-8H
    2,1-3H3,(H2,21,24)/t11-,1
    8-/m0/s1;
    ZPAVWCJTQRQRQL-VOJFVSQTSA-N    		 COc1nc(nc(C)c1F)N2C[CH]3C(=O)N(C)C(=N)N[
    C]3(C2)c4sc(cc4)C#N; COc1nc(nc(C)c1F)N2C
    [C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4sc(cc4)C
    #N; N1/C(N(C(=O)C2CN(CC12c3sc(cc3)C#N)c4
    nc(C)c(c(n4)OC)F)C)=N; Cc1c(c(nc(n1)N2CC
    3C(=O)N(C(=N)NC3(C2)c4ccc(s4)C#N)C)OC)F;
    [H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3n
    c(c(c(n3)OC)F)C)c4ccc(s4)C#N    		 5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile
    7398
    60W
    CHEMBL3800286
    ZINC000205951475    		 2 C23 H20 F N7 O2 S InChI=1S/C23H20FN7O2S/c1-
    30-20(32)16-10-31(22-27-9
    -17(24)19(28-22)33-2)12-2
    3(16,29-21(30)26)18-7-15(
    11-34-18)14-5-3-4-13(6-14
    )8-25/h3-7,9,11,16H,10,12
    H2,1-2H3,(H2,26,29)/t16-,
    23-/m0/s1;
    UKGROMSNWKWCLS-HJPURHCSSA-N    		 CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c
    4)C#N)c5ncc(c(n5)OC)F; COc1nc(ncc1F)N2C[
    CH]3C(=O)N(C)C(=N)N[C]3(C2)c4scc(c4)c5cc
    cc(c5)C#N; [H]/N=C/1\N[C@]2(CN(C[C@H]2C(
    =O)N1C)c3ncc(c(n3)OC)F)c4cc(cs4)c5cccc(c
    5)C#N; COc1nc(ncc1F)N2C[C@H]3C(=O)N(C)C(
    =N)N[C@]3(C2)c4scc(c4)c5cccc(c5)C#N; c5(
    c1cc(C#N)ccc1)cc(C43C(CN(c2ncc(c(n2)OC)F
    )C3)C(=O)N(\C(=N)N4)C)sc5    		 3-{5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
    7399
    60X
    CHEMBL3640290
    ZINC000068153033    		 2 C19 H19 F3 N6 O2 InChI=1S/C19H19F3N6O2/c1-
    9-14(22)15(30-3)25-18(24-
    9)28-7-12-16(29)27(2)17(2
    3)26-19(12,8-28)11-5-4-10
    (20)6-13(11)21/h4-6,12H,7
    -8H2,1-3H3,(H2,23,26)/t12
    -,19+/m0/s1;
    FNMJFZYRSQTKIH-HXPMCKFVSA-N    		 [H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3nc
    (c(c(n3)OC)F)C)c4ccc(cc4F)F; COc1nc(nc(C
    )c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4
    ccc(F)cc4F; COc1nc(nc(C)c1F)N2C[CH]3C(=O
    )N(C)C(=N)N[C]3(C2)c4ccc(F)cc4F; Cc4nc(N
    3CC2C(=O)N(\C(=N)NC2(c1c(cc(cc1)F)F)C3)C
    )nc(c4F)OC; Cc1c(c(nc(n1)N2CC3C(=O)N(C(=
    N)NC3(C2)c4ccc(cc4F)F)C)OC)F    		 (2E,4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
    7400
    60Y
    CHEMBL2178718
    ZINC000095576320    		 2 C22 H18 F N7 O S InChI=1S/C22H18FN7OS/c1-2
    9-19(31)17-10-30(21-26-8-
    16(23)9-27-21)12-22(17,28
    -20(29)25)18-6-15(11-32-1
    8)14-4-2-3-13(5-14)7-24/h
    2-6,8-9,11,17H,10,12H2,1H
    3,(H2,25,28)/t17-,22-/m0/
    s1;
    PTLJUNIICOHEHE-JTSKRJEESA-N    		 CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3ncc(F)cn3)
    c4scc(c4)c5cccc(c5)C#N; [H]/N=C/1\N[C@]2
    (CN(C[C@H]2C(=O)N1C)c3ncc(cn3)F)c4cc(cs4
    )c5cccc(c5)C#N; c1ccc(C#N)cc1c5cc(C34CN(
    c2ncc(F)cn2)CC3C(=O)N(C)\C(=N)N4)sc5; CN
    1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)
    C#N)c5ncc(cn5)F; CN1C(=N)N[C@]2(CN(C[C@H
    ]2C1=O)c3ncc(F)cn3)c4scc(c4)c5cccc(c5)C#
    N    		 3-{5-[(2E,4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
    Reference:
    • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
    • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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