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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    9601
    7SL
    ZINC000032779900    		 2 C9 H9 N3 O2 InChI=1S/C9H9N3O2/c1-10-9
    (13)7-5-6(11-12-7)8-3-2-4
    -14-8/h2-5H,1H3,(H,10,13)
    (H,11,12);
    SBQQLWWZMIGHJH-UHFFFAOYSA-N    		 CNC(=O)c1cc([nH]n1)c2ccco2; CNC(=O)c1cc(
    [nH]n1)c2occc2    		 5-(furan-2-yl)-N-methyl-1H-pyrazole-3-carboxamide;
    5-(Furan-2-yl)-N-methyl-1H-pyrazole-3-carboxamide
    9602
    7SM    		 2 C30 H33 N O5 InChI=1S/C30H33NO5/c1-35-
    27-10-7-9-24(20-27)22-13-
    15-23(16-14-22)30(34)31(2
    6-17-18-26)21-25-8-4-5-11
    -28(25)36-19-6-2-3-12-29(
    32)33/h4-5,7-11,13-16,20,
    26H,2-3,6,12,17-19,21H2,1
    H3,(H,32,33);
    LOAQBTNAQOXHNZ-UHFFFAOYSA-N    		 c4c(CN(C1CC1)C(c3ccc(c2cccc(c2)OC)cc3)=O
    )c(OCCCCCC(=O)O)ccc4; COc1cccc(c1)c2ccc(
    cc2)C(=O)N(Cc3ccccc3OCCCCCC(=O)O)C4CC4;
    COc1cccc(c1)c2ccc(cc2)C(=O)N(Cc3ccccc3OC
    CCCCC(O)=O)C4CC4    		 6-(2-{[cyclopropyl(3'-methoxy[1,1'-biphenyl]-4-carbonyl)amino]methyl}phenoxy)hexanoic acid
    9603
    7SN    		 0 C12 H17 N6 O8 P InChI=1S/C12H17N6O8P/c13-
    8(14)3-1-18(9-5(3)10(21)1
    7-12(15)16-9)11-7(20)6(19
    )4(26-11)2-25-27(22,23)24
    /h1,4,6-7,11,19-20H,2H2,(
    H3,13,14)(H2,22,23,24)(H3
    ,15,16,17,21)/t4-,6-,7-,1
    1-/m1/s1;
    ALFWBBQGYCDFHE-RPKMEZRRSA-N    		 [H]/N=C(\c1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C
    @@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)/N;
    NC(=N)c1cn([CH]2O[CH](CO[P](O)(O)=O)[CH
    ](O)[CH]2O)c3N=C(N)NC(=O)c13; c1c(c2c(n1
    C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N)C
    (=N)N; NC(=N)c1cn([C@@H]2O[C@H](CO[P](O)
    (O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13    		 [(2R,3S,4R,5R)-5-(2-azanyl-5-carbamimidoyl-4-oxidanylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;
    archaeosine-5'-monophosphate
    9604
    7SO    		 1 C27 H19 Cl N8 O2 InChI=1S/C27H19ClN8O2/c1-
    34-14-19(12-32-34)5-3-9-3
    5-17-31-26-25(27(35)38)21
    (20-6-2-4-18(10-20)11-29)
    15-36(26)16-24(37)33-23-7
    -8-30-13-22(23)28/h2,4,6-
    8,10,12-15,17H,9,16H2,1H3
    ,(H,30,33,37);
    LGXHFVDKQXJKGL-UHFFFAOYSA-N    		 Cn1cc(C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(
    c4cccc(C#N)c4)c3C2=O)cn1; Cn1cc(cn1)C#CC
    N2C=Nc3c(c(cn3CC(=O)Nc4ccncc4Cl)c5cccc(c
    5)C#N)C2=O; Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O
    )Nc4ccncc4Cl)cc(c5cccc(c5)C#N)c3C2=O    		 N-(3-chloropyridin-4-yl)-2-{5-(3-cyanophenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
    9605
    7SP
    ZINC000095920829    		 2 C19 H17 N3 O2 InChI=1S/C19H17N3O2/c20-1
    8(13-6-2-1-3-7-13)19(24)2
    2-21-12-14-10-11-17(23)16
    -9-5-4-8-15(14)16/h1-12,1
    8,23H,20H2,(H,22,24)/b21-
    12+/t18-/m1/s1;
    WWYPXPWOVWOANL-AGKWGAAGSA-N    		 N[CH](C(=O)NN=Cc1ccc(O)c2ccccc12)c3ccccc
    3; c1ccc(cc1)[C@H](C(=O)N/N=C/c2ccc(c3c2
    cccc3)O)N; c1ccc(cc1)C(C(=O)NN=Cc2ccc(c3
    c2cccc3)O)N; N[C@@H](C(=O)N\N=C\c1ccc(O)
    c2ccccc12)c3ccccc3; O=C(N\N=C\c2c1ccccc1
    c(O)cc2)C(c3ccccc3)N    		 (2R)-2-amino-N'-[(E)-(4-hydroxynaphthalen-1-yl)methylidene]-2-phenylethanehydrazide
    9606
    7SQ    		 1 C9 H5 Cl F3 N3 InChI=1S/C9H5ClF3N3/c10-8
    -2-1-6(16-4-3-14-15-16)5-
    7(8)9(11,12)13/h1-5H;
    SYIRPQOOLRXDHA-UHFFFAOYSA-N    		 FC(F)(F)c1cc(ccc1Cl)n2ccnn2; c1cc(c(cc1n
    2ccnn2)C(F)(F)F)Cl    		 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-1,2,3-triazole
    9607
    7SR    		 28 C30 H33 Br N4 O3 InChI=1S/C30H33BrN4O3/c1-
    3-20(2)28-29(37)33(18-23-
    9-6-8-22-7-4-5-10-25(22)2
    3)19-26-34(16-15-27(36)35
    (26)28)30(38)32-17-21-11-
    13-24(31)14-12-21/h4-14,2
    0,26,28H,3,15-19H2,1-2H3,
    (H,32,38)/t20-,26+,28-/m0
    /s1;
    XXPDBCOMEKQMAR-GFNGZDJJSA-N    		 CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCc3cc
    c(cc3)Br)Cc4cccc5c4cccc5; CC[C@H](C)[C@H
    ]1C(=O)N(C[C@H]2N1C(=O)CCN2C(=O)NCc3ccc(
    cc3)Br)Cc4cccc5c4cccc5; CC[CH](C)[CH]1N2
    [CH](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(
    =O)NCc5ccc(Br)cc5; CC[C@H](C)[C@@H]1N2[C
    @H](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(=
    O)NCc5ccc(Br)cc5    		 (6S,9aS)-N-[(4-bromophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
    9608
    7SS    		 2 C30 H33 N O5 InChI=1S/C30H33NO5/c1-35-
    27-18-14-23(15-19-27)22-1
    0-12-24(13-11-22)30(34)31
    (26-16-17-26)21-25-7-4-5-
    8-28(25)36-20-6-2-3-9-29(
    32)33/h4-5,7-8,10-15,18-1
    9,26H,2-3,6,9,16-17,20-21
    H2,1H3,(H,32,33);
    KGVIWPXNLFKQLW-UHFFFAOYSA-N    		 COc1ccc(cc1)c2ccc(cc2)C(=O)N(Cc3ccccc3OC
    CCCCC(=O)O)C4CC4; COc1ccc(cc1)c2ccc(cc2)
    C(=O)N(Cc3ccccc3OCCCCCC(O)=O)C4CC4; c4c(
    CN(C1CC1)C(c2ccc(cc2)c3ccc(cc3)OC)=O)c(c
    cc4)OCCCCCC(O)=O    		 6-(2-{[cyclopropyl(4'-methoxy[1,1'-biphenyl]-4-carbonyl)amino]methyl}phenoxy)hexanoic acid
    9609
    7ST    		 1 C32 H28 Cl N9 O4 InChI=1S/C32H28ClN9O4/c1-
    20-10-22(11-23(13-34)30(2
    0)44)24-17-42(18-28(43)38
    -26-12-27(35-15-25(26)33)
    40-6-8-46-9-7-40)31-29(24
    )32(45)41(19-36-31)5-3-4-
    21-14-37-39(2)16-21/h10-1
    2,14-17,19,44H,5-9,18H2,1
    -2H3,(H,35,38,43);
    GOJWPRIJLIIWBN-UHFFFAOYSA-N    		 Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)N(C=N3)CC
    #Cc4cnn(c4)C)CC(=O)Nc5cc(ncc5Cl)N6CCOCC6
    ; N#Cc1cc(cc(C)c1O)c1cn(CC(=O)Nc2cc(ncc2
    Cl)N2CCOCC2)c2N=CN(CC#Cc3cn(C)nc3)C(=O)c
    12; Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4cc(n
    cc4Cl)N5CCOCC5)cc(c6cc(C)c(O)c(c6)C#N)c3
    C2=O    		 N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
    9610
    7SU
    CHEMBL4651002    		 4 C25 H18 Cl3 F N2 O4 InChI=1S/C25H18Cl3FN2O4/c
    1-12-11-31(17-6-4-5-13(19
    (12)17)7-8-18(32)33)24(34
    )21-22(30-35-23(21)25(2,3
    )29)20-15(27)9-14(26)10-1
    6(20)28/h4-11H,1-3H3,(H,3
    2,33)/b8-7+;
    BOOMBLZEOHXPPX-BQYQJAHWSA-N    		 Cc1cn(c2c1c(ccc2)C=CC(=O)O)C(=O)c3c(noc3
    C(C)(C)F)c4c(cc(cc4Cl)Cl)Cl; Cc1cn(C(=O)
    c2c(onc2c3c(Cl)cc(Cl)cc3Cl)C(C)(C)F)c4cc
    cc(C=CC(O)=O)c14; Cc1cn(C(=O)c2c(onc2c3c
    (Cl)cc(Cl)cc3Cl)C(C)(C)F)c4cccc(\C=C\C(O
    )=O)c14; Cc1cn(c2c1c(ccc2)/C=C/C(=O)O)C(
    =O)c3c(noc3C(C)(C)F)c4c(cc(cc4Cl)Cl)Cl    		 (E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acrylic acid ;
    (2E)-3-(1-{[5-(2-Fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazol-4-yl]carbonyl}-3-methyl-1H-indol-4-yl)prop-2-enoic acid
    9611
    7SV    		 2 C29 H30 F N O4 InChI=1S/C29H30FNO4/c30-2
    6-10-5-4-9-25(26)21-13-15
    -22(16-14-21)29(34)31(24-
    17-18-24)20-23-8-3-6-11-2
    7(23)35-19-7-1-2-12-28(32
    )33/h3-6,8-11,13-16,24H,1
    -2,7,12,17-20H2,(H,32,33);
    AXMUDGKRIPSDEA-UHFFFAOYSA-N    		 c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4ccc
    cc4F)OCCCCCC(=O)O; OC(=O)CCCCCOc1ccccc1C
    N(C2CC2)C(=O)c3ccc(cc3)c4ccccc4F; c4(c(C
    N(C(c1ccc(cc1)c2ccccc2F)=O)C3CC3)cccc4)O
    CCCCCC(=O)O    		 6-(2-{[cyclopropyl(2'-fluoro[1,1'-biphenyl]-4-carbonyl)amino]methyl}phenoxy)hexanoic acid
    9612
    7SW    		 1 C31 H53 N O4 InChI=1S/C31H53NO4/c1-20(
    6-11-27(33)32-17-14-28(34
    )35)24-9-10-25-23-8-7-22-
    18-21(19-29(2,3)36)12-15-
    30(22,4)26(23)13-16-31(24
    ,25)5/h20-26,36H,6-19H2,1
    -5H3,(H,32,33)(H,34,35)/t
    20-,21-,22-,23+,24-,25+,2
    6+,30+,31-/m1/s1;
    ZDSAGRUYIZLIJR-XARXUAFMSA-N    		 C[C@H](CCC(=O)NCCC(=O)O)[C@H]1CC[C@@H]2[
    C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@
    H](C4)CC(C)(C)O)C)C; C[C@H](CCC(=O)NCCC(
    O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@
    H](CC[C@]4(C)[C@H]3CC[C@]12C)CC(C)(C)O;
    CC(CCC(=O)NCCC(=O)O)C1CCC2C1(CCC3C2CCC4C
    3(CCC(C4)CC(C)(C)O)C)C; C[CH](CCC(=O)NCC
    C(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[
    C]4(C)[CH]3CC[C]12C)CC(C)(C)O    		 3-((R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-(2-hydroxy-2-methylpropyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)propanoic acid
    9613
    7SX
    CHEMBL4576418
    ZINC000621478201    		 1 C12 H14 N O4 P InChI=1S/C12H14NO4P/c1-7-
    3-8(2)12-9(6-18(15,16)17)
    5-11(14)13-10(12)4-7/h3-5
    H,6H2,1-2H3,(H,13,14)(H2,
    15,16,17);
    HMRCSSLTJXSSFR-UHFFFAOYSA-N    		 Cc1cc(C)c2C(=CC(=O)Nc2c1)C[P](O)(O)=O; C
    c1cc2c(c(c1)C)C(CP(O)(O)=O)=CC(=O)N2; Cc
    1cc(c2c(c1)NC(=O)C=C2CP(=O)(O)O)C    		 [(5,7-dimethyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
    9614
    7SY    		 2 C29 H30 F N O4 InChI=1S/C29H30FNO4/c30-2
    5-9-6-8-23(19-25)21-12-14
    -22(15-13-21)29(34)31(26-
    16-17-26)20-24-7-3-4-10-2
    7(24)35-18-5-1-2-11-28(32
    )33/h3-4,6-10,12-15,19,26
    H,1-2,5,11,16-18,20H2,(H,
    32,33);
    MNZOAOAVCAPVOP-UHFFFAOYSA-N    		 c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4ccc
    c(c4)F)OCCCCCC(=O)O; OC(=O)CCCCCOc1ccccc
    1CN(C2CC2)C(=O)c3ccc(cc3)c4cccc(F)c4; c4
    c(CN(C1CC1)C(c3ccc(c2cc(F)ccc2)cc3)=O)c(
    ccc4)OCCCCCC(O)=O    		 6-(2-{[cyclopropyl(3'-fluoro[1,1'-biphenyl]-4-carbonyl)amino]methyl}phenoxy)hexanoic acid
    9615
    7SZ    		 1 C33 H31 Cl N10 O3 InChI=1S/C33H31ClN10O3/c1
    -21-11-23(12-24(14-35)31(
    21)46)25-18-44(32-30(25)3
    3(47)43(20-37-32)6-4-5-22
    -15-38-41(3)17-22)19-29(4
    5)39-27-13-28(36-16-26(27
    )34)42-9-7-40(2)8-10-42/h
    11-13,15-18,20,46H,6-10,1
    9H2,1-3H3,(H,36,39,45);
    CMQWRJRMCRNHCO-UHFFFAOYSA-N    		 CN1CCN(CC1)c2cc(NC(=O)Cn3cc(c4cc(C)c(O)c
    (c4)C#N)c5C(=O)N(CC#Cc6cnn(C)c6)C=Nc35)c
    (Cl)cn2; Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)
    N(C=N3)CC#Cc4cnn(c4)C)CC(=O)Nc5cc(ncc5Cl
    )N6CCN(CC6)C; Cn1cc(C#CCN2C=Nc3n(CC(=O)N
    c4cc(ncc4Cl)N4CCN(C)CC4)cc(c4cc(C#N)c(O)
    c(C)c4)c3C2=O)cn1    		 N-[5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
    9616
    7T0
    CHEMBL5178575    		 1 C9 H4 Cl2 F3 N3 InChI=1S/C9H4Cl2F3N3/c10-
    5-1-2-6(17-4-3-15-16-17)8
    (11)7(5)9(12,13)14/h1-4H;
    XVFXHCLMGYJAQI-UHFFFAOYSA-N    		 FC(F)(F)c1c(Cl)ccc(n2ccnn2)c1Cl; c1cc(c(
    c(c1n2ccnn2)Cl)C(F)(F)F)Cl    		 1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazole;
    1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole
    9617
    7T1
    CHEMBL38943
    DB05416
    ZINC000001549989    		 2 C21 H18 F3 N O3 S2 InChI=1S/C21H18F3NO3S2/c1
    -12-9-16(7-8-17(12)28-10-
    19(26)27)29-11-18-13(2)25
    -20(30-18)14-3-5-15(6-4-1
    4)21(22,23)24/h3-9H,10-11
    H2,1-2H3,(H,26,27);
    YDBLKRPLXZNVNB-UHFFFAOYSA-N    		 Cc1cc(ccc1OCC(=O)O)SCc2c(nc(s2)c3ccc(cc3
    )C(F)(F)F)C; Cc1cc(SCc2sc(nc2C)c3ccc(cc3
    )C(F)(F)F)ccc1OCC(O)=O; c1cc(C(F)(F)F)cc
    c1c2sc(c(n2)C)CSc3cc(C)c(cc3)OCC(=O)O    		 {2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid
    9618
    7T2    		 0 C10 H12 Cl N O2 InChI=1S/C10H12ClNO2/c1-1
    2-9(10(13)14)6-7-2-4-8(11
    )5-3-7/h2-5,9,12H,6H2,1H3
    ,(H,13,14)/t9-/m0/s1;
    PVXYVWVFWHBBMH-VIFPVBQESA-N    		 CN[C@@H](Cc1ccc(Cl)cc1)C(O)=O; CNC(Cc1cc
    c(cc1)Cl)C(=O)O; CN[C@@H](Cc1ccc(cc1)Cl)
    C(=O)O; CN[CH](Cc1ccc(Cl)cc1)C(O)=O    		 (2S)-3-(4-chlorophenyl)-2-(methylamino)propanoic acid
    9619
    7T5    		 1 C30 H35 F N4 O3 InChI=1S/C30H35FN4O3/c1-1
    9(2)30(38)35-18-25(34-29(
    37)27-14-24(31)16-32-27)1
    5-26(35)17-33-28(36)23-12
    -10-22(11-13-23)9-8-21-6-
    4-20(3)5-7-21/h4-7,10-13,
    19,24-27,32H,14-18H2,1-3H
    3,(H,33,36)(H,34,37)/t24-
    ,25+,26+,27-/m0/s1;
    JWAHLGPUOAMWDB-YAOOYPAMSA-N    		 Cc1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[C@H]3C[C
    @H](CN3C(=O)C(C)C)NC(=O)[C@@H]4C[C@@H](C
    N4)F; CC(C)C(=O)N1C[CH](C[CH]1CNC(=O)c2c
    cc(cc2)C#Cc3ccc(C)cc3)NC(=O)[CH]4C[CH](F
    )CN4; Cc1ccc(cc1)C#Cc2ccc(cc2)C(=O)NCC3C
    C(CN3C(=O)C(C)C)NC(=O)C4CC(CN4)F; CC(C)C
    (=O)N1C[C@@H](C[C@@H]1CNC(=O)c2ccc(cc2)C
    #Cc3ccc(C)cc3)NC(=O)[C@@H]4C[C@H](F)CN4    		 (2S,4S)-4-fluoranyl-N-[(3R,5R)-5-[[[4-[2-(4-methylphenyl)ethynyl]phenyl]carbonylamino]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide
    9620
    7T6    		 2 C9 H11 N O5 S InChI=1S/C9H11NO5S/c1-4-3
    -16-7(6(15-2)9(13)14)10-5
    (4)8(11)12/h6-7H,1,3H2,2H
    3,(H,11,12)(H,13,14)/t6-,
    7-/m1/s1;
    DOPBSRLSQLUMSV-RNFRBKRXSA-N    		 COC(C1N=C(C(=C)CS1)C(=O)O)C(=O)O; CO[C@H
    ]([C@@H]1N=C(C(=C)CS1)C(=O)O)C(=O)O; CO[
    C@H]([C@H]1SCC(=C)C(=N1)C(O)=O)C(O)=O; C
    O[CH]([CH]1SCC(=C)C(=N1)C(O)=O)C(O)=O    		 (2R)-2-[(1S)-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid
    9621
    7T7
    CHEMBL3929298    		 2 C21 H23 N3 O3 InChI=1S/C21H23N3O3/c25-2
    0(22-11-15-9-10-27-14-15)
    16-5-7-19(8-6-16)23-21(26
    )24-12-17-3-1-2-4-18(17)1
    3-24/h1-8,15H,9-14H2,(H,2
    2,25)(H,23,26)/t15-/m0/s1;
    BLZJCPAXCWJANZ-HNNXBMFYSA-N    		 O=C(Nc1ccc(cc1)C(=O)NC[CH]2CCOC2)N3Cc4cc
    ccc4C3; c1ccc2c(c1)CN(C2)C(=O)Nc3ccc(cc3
    )C(=O)NCC4CCOC4; c1ccc2c(c1)CN(C2)C(=O)N
    c3ccc(cc3)C(=O)NC[C@@H]4CCOC4; O=C(Nc1cc
    c(cc1)C(=O)NC[C@@H]2CCOC2)N3Cc4ccccc4C3;
    N(C(c1ccc(cc1)NC(N2Cc3ccccc3C2)=O)=O)CC
    4CCOC4    		 N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide
    9622
    7T8
    CHEMBL4518651
    ZINC000003945398    		 4 C31 H37 N O10 InChI=1S/C31H37NO10/c1-16
    (33)38-15-30(5)22-13-24(4
    0-18(3)35)31(6)27(29(22,4
    )10-9-23(30)39-17(2)34)26
    (36)25-21(42-31)12-20(41-
    28(25)37)19-8-7-11-32-14-
    19/h7-8,11-12,14,22-24,26
    -27,36H,9-10,13,15H2,1-6H
    3/t22-,23+,24+,26+,27-,29
    +,30+,31-/m1/s1;
    PMMQOFWSZRQWEV-RVTXXDJVSA-N    		 CC(=O)OCC1(C(CCC2(C1CC(C3(C2C(C4=C(O3)C=
    C(OC4=O)c5cccnc5)O)C)OC(=O)C)C)OC(=O)C)C
    ; CC(=O)OC[C]1(C)[CH](CC[C]2(C)[CH]1C[CH
    ](OC(C)=O)[C]3(C)OC4=C([CH](O)[CH]23)C(=
    O)OC(=C4)c5cccnc5)OC(C)=O; CC(=O)OC[C@]1
    (C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(C)=O
    )[C@@]3(C)OC4=C([C@H](O)[C@H]23)C(=O)OC(
    =C4)c5cccnc5)OC(C)=O; CC(=O)OC[C@@]1([C@
    H](CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2[
    C@H](C4=C(O3)C=C(OC4=O)c5cccnc5)O)C)OC(=
    O)C)C)OC(=O)C)C; CC(=O)OC1CCC2(C)C(CC(OC
    (C)=O)C3(C)OC=4C=C(OC(=O)C=4C(O)C32)c2cc
    cnc2)C1(C)COC(C)=O    		 (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-[(acetyloxy)methyl]-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-naphtho[2,1-b]pyrano[3,4-e]pyran-3,6-diyl diacetate
    9623
    7T9
    CHEMBL1214399
    ZINC000034658852    		 2 C17 H19 F N2 O2 S InChI=1S/C17H19FN2O2S/c1-
    11(2)23(21,22)20-16-8-13-
    4-3-12(7-15(13)9-16)14-5-
    6-17(18)19-10-14/h3-7,10-
    11,16,20H,8-9H2,1-2H3/t16
    -/m0/s1;
    QXQSUBKWSHMXDP-INIZCTEOSA-N    		 CC(C)S(=O)(=O)N[C@H]1Cc2ccc(cc2C1)c3ccc(
    nc3)F; Fc3ncc(c1cc2c(cc1)CC(NS(=O)(=O)C(
    C)C)C2)cc3; CC(C)S(=O)(=O)NC1Cc2ccc(cc2C
    1)c3ccc(nc3)F; CC(C)[S](=O)(=O)N[CH]1Cc2
    ccc(cc2C1)c3ccc(F)nc3; CC(C)[S](=O)(=O)N
    [C@H]1Cc2ccc(cc2C1)c3ccc(F)nc3    		 N-[(2S)-5-(6-FLUORO-3-PYRIDINYL)-2,3-DIHYDRO-1H-INDEN-2-YL]-2-PROPANESULFONAMIDE
    9624
    7TA    		 2 C23 H26 N4 O2 InChI=1S/C23H26N4O2/c1-16
    (2)22(28)26-11-8-18(9-12-
    26)17-3-5-21(6-4-17)25-23
    (29)27-14-19-7-10-24-13-2
    0(19)15-27/h3-7,10,13-16,
    18H,8-9,11-12H2,1-2H3,(H,
    25,29);
    UXDAQOSAZJARDY-UHFFFAOYSA-N    		 CC(C)C(=O)N1CCC(CC1)c2ccc(NC(=O)n3cc4ccn
    cc4c3)cc2; CC(C)C(=O)N1CCC(CC1)c2ccc(cc2
    )NC(=O)n3cc4ccncc4c3; N(C(n2cc1c(ccnc1)c
    2)=O)c4ccc(C3CCN(CC3)C(=O)C(C)C)cc4    		 N-{4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-pyrrolo[3,4-c]pyridine-2-carboxamide
    9625
    7TB
    CHEMBL1433361
    DB13500
    ZINC000008214636    		 1 C29 H43 N2 O4 InChI=1S/C29H42N2O4/c1-5-
    8-9-10-11-14-22-34-27-16-
    13-12-15-26(27)28(32)30-2
    5-19-17-24(18-20-25)29(33
    )35-23-21-31(4,6-2)7-3/h1
    2-13,15-20H,5-11,14,21-23
    H2,1-4H3/p+1;
    NQHNLNLJPDMBFN-UHFFFAOYSA-O    		 CCCCCCCCOc1ccccc1C(=O)Nc2ccc(cc2)C(=O)OC
    C[N+](C)(CC)CC    		 2-[diethyl(methyl)-$l^{4}-azanyl]ethyl 4-[(2-octoxyphenyl)carbonylamino]benzoate
    9626
    7TC    		 2 C11 H15 N O4 InChI=1S/C11H15NO4/c1-5-6
    (2)10(11(15)16)12-9(5)8(4
    -13)7(3)14/h4-5,7-9,14H,2
    H2,1,3H3,(H,15,16)/t5-,7+
    ,8+,9+/m0/s1;
    GGYAWCWTCNLFOB-KDBVAPGDSA-N    		 C[C@@H](O)[C@@H](C=O)[C@@H]1N=C(C(O)=O)C
    (=C)[C@@H]1C; C[CH](O)[CH](C=O)[CH]1N=C(
    C(O)=O)C(=C)[CH]1C; C[C@@H]1[C@@H](N=C(C
    1=C)C(=O)O)[C@H](C=O)[C@@H](C)O; CC1C(N=
    C(C1=C)C(=O)O)C(C=O)C(C)O    		 (2R,3S)-3-methyl-4-methylidene-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydropyrrole-5-carboxylic acid
    9627
    7TD
    CHEMBL4097399    		 2 C16 H21 N3 O4 InChI=1S/C16H21N3O4/c1-4-
    5-10-23-12-8-6-11(7-9-12)
    14(20)18-13(15(21)19-22)1
    6(2,3)17/h6-9,13,22H,10,1
    7H2,1-3H3,(H,18,20)(H,19,
    21)/t13-/m1/s1;
    JPCUWLVKAJJSLN-CYBMUJFWSA-N    		 CC#CCOc1ccc(cc1)C(=O)NC(C(=O)NO)C(C)(C)N
    ; CC#CCOc1ccc(cc1)C(=O)N[CH](C(=O)NO)C(C
    )(C)N; CC#CCOc1ccc(cc1)C(=O)N[C@H](C(=O)
    NO)C(C)(C)N; C(C(NO)=O)(C(C)(C)N)NC(=O)c
    1ccc(OCC#CC)cc1    		 N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(but-2-yn-1-yl)oxy]benzamide
    9628
    7TE    		 0 C10 H14 N5 O6 P InChI=1S/C10H14N5O6P/c11-
    8-6-9(13-2-12-8)15(3-14-6
    )10-7(16)5(1-20-10)21-4-2
    2(17,18)19/h2-3,5,7,10,16
    H,1,4H2,(H2,11,12,13)(H2,
    17,18,19)/t5-,7+,10+/m0/s
    1;
    BXHBMXLCBPCKJC-WVBSTYLSSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3OC[C@H](OC[P](O)(
    O)=O)[C@H]3O; c1nc(c2c(n1)n(cn2)C3C(C(CO
    3)OCP(=O)(O)O)O)N; O=P(O)(O)COC1COC(n2cn
    c3c(N)ncnc32)C1O; c1nc(c2c(n1)n(cn2)[C@H
    ]3[C@@H]([C@H](CO3)OCP(=O)(O)O)O)N; Nc1n
    cnc2n(cnc12)[CH]3OC[CH](OC[P](O)(O)=O)[C
    H]3O    		 (S)-({[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}methyl)phosphinic acid
    9629
    7TF    		 1 C34 H40 F N5 O4 InChI=1S/C34H40FN5O4/c35-
    28-17-30(36-20-28)32(41)3
    8-29-18-31(40(22-29)34(43
    )27-11-12-27)33(42)37-19-
    25-7-3-23(4-8-25)1-2-24-5
    -9-26(10-6-24)21-39-13-15
    -44-16-14-39/h3-10,27-31,
    36H,11-22H2,(H,37,42)(H,3
    8,41)/t28-,29+,30-,31+/m0
    /s1;
    QHISDRDMHBJAEJ-XFBWMNOSSA-N    		 F[C@@H]1CN[C@@H](C1)C(=O)N[C@@H]2C[C@@H]
    (N(C2)C(=O)C3CC3)C(=O)NCc4ccc(cc4)C#Cc5c
    cc(CN6CCOCC6)cc5; c1cc(ccc1CNC(=O)C2CC(C
    N2C(=O)C3CC3)NC(=O)C4CC(CN4)F)C#Cc5ccc(c
    c5)CN6CCOCC6; c1cc(ccc1CNC(=O)[C@H]2C[C@
    H](CN2C(=O)C3CC3)NC(=O)[C@@H]4C[C@@H](CN
    4)F)C#Cc5ccc(cc5)CN6CCOCC6; F[CH]1CN[CH]
    (C1)C(=O)N[CH]2C[CH](N(C2)C(=O)C3CC3)C(=
    O)NCc4ccc(cc4)C#Cc5ccc(CN6CCOCC6)cc5    		 (2R,4R)-1-cyclopropylcarbonyl-4-[[(2S,4S)-4-fluoranylpyrrolidin-2-yl]carbonylamino]-N-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]methyl]pyrrolidine-2-carboxamide
    9630
    7TG
    ZINC000040682498    		 4 C20 H31 N2 O6 P InChI=1S/C20H31N2O6P/c1-2
    1-14-10-20-8-7-18(28-29(2
    4,25)26)16(11-20)19(23)17
    (22(20)12-14)9-13-3-5-15(
    27-2)6-4-13/h3-6,14,16-19
    ,21,23H,7-12H2,1-2H3,(H2,
    24,25,26)/t14-,16-,17-,18
    -,19-,20+/m0/s1;
    CIISYBZFZSWZLX-KKMIJOEASA-N    		 CN[C@H]1C[C@]23CC[C@@H]([C@H](C2)[C@@H](
    [C@@H](N3C1)Cc4ccc(cc4)OC)O)OP(=O)(O)O;
    CN[CH]1CN2[CH](Cc3ccc(OC)cc3)[CH](O)[CH]
    4C[C]2(CC[CH]4O[P](O)(O)=O)C1; CNC1CC23C
    CC(C(C2)C(C(N3C1)Cc4ccc(cc4)OC)O)OP(=O)(
    O)O; CN[C@@H]1CN2[C@@H](Cc3ccc(OC)cc3)[C
    @@H](O)[C@H]4C[C@@]2(CC[C@@H]4O[P](O)(O)
    =O)C1    		 [(1S,3S,6S,7S,8R,9S)-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-7-oxidanyl-5-azatricyclo[6.3.1.0^1,5]dodecan-9-yl] dihydrogen phosphate
    9631
    7TH
    CHEMBL1256759
    ZINC000003873822    		 2 C16 H16 N2 O4 InChI=1S/C16H16N2O4/c19-1
    6(20)14-11-13(18(21)22)8-
    9-15(14)17-10-4-7-12-5-2-
    1-3-6-12/h1-3,5-6,8-9,11,
    17H,4,7,10H2,(H,19,20);
    WBSMIPAMAXNXFS-UHFFFAOYSA-N    		 OC(=O)c1cc(ccc1NCCCc2ccccc2)[N+]([O-])=O
    ; [O-][N+](=O)c1ccc(NCCCc2ccccc2)c(c1)C(
    =O)O; c1ccc(cc1)CCCNc2ccc(cc2C(=O)O)[N+]
    (=O)[O-]    		 5-nitro-2-[(3-phenylpropyl)amino]benzoic acid
    9632
    7TI
    CHEMBL1474129
    DB11389
    ZINC000002001200    		 4 C8 H8 Cl3 N3 O4 S2 InChI=1S/C8H8Cl3N3O4S2/c9
    -7(8(10)11)3-1-4(12)6(20(
    14,17)18)2-5(3)19(13,15)1
    6/h1-2H,12H2,(H2,13,15,16
    )(H2,14,17,18);
    QOVTVIYTBRHADL-UHFFFAOYSA-N    		 c1c(c(cc(c1N)S(=O)(=O)N)S(=O)(=O)N)C(=C(
    Cl)Cl)Cl; Nc1cc(C(Cl)=C(Cl)Cl)c(cc1[S](N
    )(=O)=O)[S](N)(=O)=O    		 4-azanyl-6-[1,2,2-tris(chloranyl)ethenyl]benzene-1,3-disulfonamide;
    clorsulon
    9633
    7TJ
    CHEMBL3727964
    ZINC000219223132    		 1 C28 H22 Cl F3 N4 O4 InChI=1S/C28H22ClF3N4O4/c
    1-16-13-34-27(29)35-24(16
    )19-6-8-20(9-7-19)36(25(3
    9)22-11-10-21(37)12-23(22
    )38)15-18-4-2-17(3-5-18)1
    4-33-26(40)28(30,31)32/h2
    -13,37-38H,14-15H2,1H3,(H
    ,33,40);
    JGLCKAMQSKRYAP-UHFFFAOYSA-N    		 Clc4nc(c3ccc(N(C(=O)c1ccc(O)cc1O)Cc2ccc(
    cc2)CNC(=O)C(F)(F)F)cc3)c(cn4)C; Cc1cnc(
    nc1c2ccc(cc2)N(Cc3ccc(cc3)CNC(=O)C(F)(F)
    F)C(=O)c4ccc(cc4O)O)Cl; Cc1cnc(Cl)nc1c2c
    cc(cc2)N(Cc3ccc(CNC(=O)C(F)(F)F)cc3)C(=O
    )c4ccc(O)cc4O    		 N-[4-(2-CHLORO-5-METHYLPYRIMIDIN-4-YL)PHENYL]-2,4-DIHYDROXY-N-(4-{[(TRIFLUOROACETYL)AMINO]METHYL}BENZYL)BENZAMIDE
    9634
    7TK
    CHEMBL499101    		 0 C8 H14 N2 O3 InChI=1S/C8H14N2O3/c9-6(5
    -7(11)12)8(13)10-3-1-2-4-
    10/h6H,1-5,9H2,(H,11,12)/
    t6-/m0/s1;
    MGJPXVYXTDEHEJ-LURJTMIESA-N    		 N[CH](CC(O)=O)C(=O)N1CCCC1; C1CCN(C1)C(=
    O)C(CC(=O)O)N; C1CCN(C1)C(=O)[C@H](CC(=O
    )O)N; N[C@@H](CC(O)=O)C(=O)N1CCCC1    		 (3S)-3-azanyl-4-oxidanylidene-4-pyrrolidin-1-yl-butanoic acid
    9635
    7TL
    CHEMBL4446995
    ZINC000215332403    		 9 C21 H18 Cl F3 N4 O4 S InChI=1S/C21H18ClF3N4O4S/
    c1-33-20(32)15-13(8-29-9-
    21(24,25)7-14(29)19(30)31
    )27-17(18-26-4-5-34-18)28
    -16(15)11-3-2-10(23)6-12(
    11)22/h2-6,14,16H,7-9H2,1
    H3,(H,27,28)(H,30,31)/t14
    -,16-/m0/s1;
    PEWCUEKNYZSVSW-HOCLYGCPSA-N    		 COC(=O)C1=C(CN2CC(F)(F)C[CH]2C(O)=O)NC(=
    N[CH]1c3ccc(F)cc3Cl)c4sccn4; COC(=O)C1=C
    (CN2CC(F)(F)C[C@H]2C(O)=O)NC(=N[C@H]1c3c
    cc(F)cc3Cl)c4sccn4; COC(=O)C1=C(NC(=N[C@
    H]1c2ccc(cc2Cl)F)c3nccs3)CN4CC(C[C@H]4C(
    =O)O)(F)F; COC(=O)C1=C(NC(=NC1c2ccc(cc2C
    l)F)c3nccs3)CN4CC(CC4C(=O)O)(F)F    		 (2S)-1-[[(4R)-4-(2-chloranyl-4-fluoranyl-phenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-bis(fluoranyl)pyrrolidine-2-carboxylic acid
    9636
    7TM
    CHEMBL2171843
    ZINC000095557233    		 1 C36 H42 N6 O5 S InChI=1S/C36H42N6O5S/c1-4
    -5-6-7-18-39-36(43)47-33-
    11-8-27(9-12-33)20-30-24-
    41(25-31-22-38-26-40(31)2
    )35-17-10-28(21-37)19-29(
    35)23-42(30)48(44,45)34-1
    5-13-32(46-3)14-16-34/h8-
    17,19,22,26,30H,4-7,18,20
    ,23-25H2,1-3H3,(H,39,43)/
    t30-/m1/s1;
    HGCSBLLHUYZWLK-SSEXGKCCSA-N    		 CCCCCCNC(=O)Oc1ccc(C[CH]2CN(Cc3cncn3C)c4
    ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)C#N)cc
    1; CCCCCCNC(=O)Oc1ccc(C[C@@H]2CN(Cc3cncn
    3C)c4ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)C
    #N)cc1; CCCCCCNC(=O)Oc1ccc(cc1)CC2CN(c3c
    cc(cc3CN2S(=O)(=O)c4ccc(cc4)OC)C#N)Cc5cn
    cn5C; CCCCCCNC(=O)Oc1ccc(cc1)C[C@@H]2CN(
    c3ccc(cc3CN2S(=O)(=O)c4ccc(cc4)OC)C#N)Cc
    5cncn5C; O=C(Oc1ccc(cc1)CC2N(Cc4cc(C#N)c
    cc4N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5)
    NCCCCCC    		 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl hexylcarbamate
    9637
    7TN    		 1 C17 H14 N2 O6 S InChI=1S/C17H14N2O6S/c1-2
    6(22,23)19-13-8-15-12(17(
    21)14(9-24-15)18-10-20)7-
    16(13)25-11-5-3-2-4-6-11/
    h2-10,19H,1H3,(H,18,20);
    ANMATWQYLIFGOK-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1cc2c(cc1Oc3ccccc3)C(=O)C(=C
    O2)NC=O; CS(=O)(=O)Nc1cc2OC=C(NC=O)C(=O)
    c2cc1Oc1ccccc1; C[S](=O)(=O)Nc1cc2OC=C(N
    C=O)C(=O)c2cc1Oc3ccccc3    		 Iguratimod;
    T 614;
    T-614;
    T614;
    N-(7-(Methylsulfonamido)-4-oxo-6-phenoxy-4H-chromen-3-yl)formamide;
    Careram;
    Kolbet
    9638
    7TO
    CHEMBL2171689
    ZINC000095552295    		 1 C30 H28 F3 N5 O6 S2 InChI=1S/C30H28F3N5O6S2/c
    1-36-20-35-16-25(36)19-37
    -18-24(14-21-3-6-27(7-4-2
    1)44-46(41,42)30(31,32)33
    )38(17-23-13-22(15-34)5-1
    2-29(23)37)45(39,40)28-10
    -8-26(43-2)9-11-28/h3-13,
    16,20,24H,14,17-19H2,1-2H
    3/t24-/m1/s1;
    UWPNBUBRZHEORK-XMMPIXPASA-N    		 Cn1cncc1CN2CC(N(Cc3c2ccc(c3)C#N)S(=O)(=O
    )c4ccc(cc4)OC)Cc5ccc(cc5)OS(=O)(=O)C(F)(
    F)F; COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3
    N(C[C@H]2Cc4ccc(O[S](=O)(=O)C(F)(F)F)cc4
    )Cc5cncn5C)C#N; COc1ccc(cc1)[S](=O)(=O)N
    2Cc3cc(ccc3N(C[CH]2Cc4ccc(O[S](=O)(=O)C(
    F)(F)F)cc4)Cc5cncn5C)C#N; Cn1cncc1CN2C[C
    @H](N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4
    )OC)Cc5ccc(cc5)OS(=O)(=O)C(F)(F)F; FC(F)
    (F)S(=O)(=O)Oc1ccc(cc1)CC2N(Cc4cc(C#N)cc
    c4N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5    		 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl trifluoromethanesulfonate
    9639
    7TP
    CHEMBL2171691
    ZINC000095552957    		 2 C33 H32 N4 O6 S InChI=1S/C33H32N4O6S/c1-3
    5-22-34-17-27(35)20-36-19
    -26(15-23-3-6-28(39)7-4-2
    3)37(44(40,41)31-11-8-29(
    42-2)9-12-31)18-25-16-24(
    5-13-32(25)36)33-14-10-30
    (21-38)43-33/h3-14,16-17,
    21-22,26,39H,15,18-20H2,1
    -2H3/t26-/m1/s1;
    HXGORCFYRJWSGR-AREMUKBSSA-N    		 COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C
    @H]2Cc4ccc(O)cc4)Cc5cncn5C)c6oc(C=O)cc6;
    Cn1cncc1CN2C[C@H](N(Cc3c2ccc(c3)c4ccc(o
    4)C=O)S(=O)(=O)c5ccc(cc5)OC)Cc6ccc(cc6)O
    ; Cn1cncc1CN2CC(N(Cc3c2ccc(c3)c4ccc(o4)C
    =O)S(=O)(=O)c5ccc(cc5)OC)Cc6ccc(cc6)O; C
    Oc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[CH
    ]2Cc4ccc(O)cc4)Cc5cncn5C)c6oc(C=O)cc6; O
    =Cc6oc(c1cc4c(cc1)N(Cc2cncn2C)CC(N(S(=O)
    (=O)c3ccc(OC)cc3)C4)Cc5ccc(O)cc5)cc6    		 5-{(3R)-3-(4-hydroxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}furan-2-carbaldehyde
    9640
    7TQ
    CHEMBL2171687
    ZINC000095555128    		 2 C37 H36 N6 O5 S InChI=1S/C37H36N6O5S/c1-4
    1-26-39-22-32(41)25-42-24
    -31(19-27-8-11-34(12-9-27
    )48-37(44)40-21-28-6-4-3-
    5-7-28)43(23-30-18-29(20-
    38)10-17-36(30)42)49(45,4
    6)35-15-13-33(47-2)14-16-
    35/h3-18,22,26,31H,19,21,
    23-25H2,1-2H3,(H,40,44)/t
    31-/m1/s1;
    ISPKWTLKQCPKQN-WJOKGBTCSA-N    		 O=C(Oc1ccc(cc1)CC2N(Cc4cc(C#N)ccc4N(C2)C
    c3cncn3C)S(=O)(=O)c5ccc(OC)cc5)NCc6ccccc
    6; Cn1cncc1CN2C[C@H](N(Cc3c2ccc(c3)C#N)S
    (=O)(=O)c4ccc(cc4)OC)Cc5ccc(cc5)OC(=O)NC
    c6ccccc6; Cn1cncc1CN2CC(N(Cc3c2ccc(c3)C#
    N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccc(cc5)OC(=O
    )NCc6ccccc6; COc1ccc(cc1)[S](=O)(=O)N2Cc
    3cc(ccc3N(C[C@H]2Cc4ccc(OC(=O)NCc5ccccc5
    )cc4)Cc6cncn6C)C#N; COc1ccc(cc1)[S](=O)(
    =O)N2Cc3cc(ccc3N(C[CH]2Cc4ccc(OC(=O)NCc5
    ccccc5)cc4)Cc6cncn6C)C#N    		 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate
    9641
    7TR
    CHEMBL2171688
    ZINC000095555667    		 2 C34 H38 N6 O5 S InChI=1S/C34H38N6O5S/c1-5
    -38(6-2)34(41)45-31-10-7-
    25(8-11-31)18-28-22-39(23
    -29-20-36-24-37(29)3)33-1
    6-9-26(19-35)17-27(33)21-
    40(28)46(42,43)32-14-12-3
    0(44-4)13-15-32/h7-17,20,
    24,28H,5-6,18,21-23H2,1-4
    H3/t28-/m1/s1;
    IQZAPWUUBMPSLO-MUUNZHRXSA-N    		 CCN(CC)C(=O)Oc1ccc(cc1)C[C@@H]2CN(c3ccc(
    cc3CN2S(=O)(=O)c4ccc(cc4)OC)C#N)Cc5cncn5
    C; CCN(CC)C(=O)Oc1ccc(C[CH]2CN(Cc3cncn3C
    )c4ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)C#N
    )cc1; O=C(Oc1ccc(cc1)CC2N(Cc4cc(C#N)ccc4
    N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5)N(C
    C)CC; CCN(CC)C(=O)Oc1ccc(cc1)CC2CN(c3ccc
    (cc3CN2S(=O)(=O)c4ccc(cc4)OC)C#N)Cc5cncn
    5C; CCN(CC)C(=O)Oc1ccc(C[C@@H]2CN(Cc3cnc
    n3C)c4ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)
    C#N)cc1    		 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl diethylcarbamate
    9642
    7TS
    DB03097
    ZINC000002046808    		 7 C11 H14 N3 O7 P InChI=1S/C11H14N3O7P/c1-6
    -10(15)8(3-13-9-5-20-14-1
    1(9)16)7(2-12-6)4-21-22(1
    7,18)19/h2,5,13,15H,3-4H2
    ,1H3,(H,14,16)(H2,17,18,1
    9);
    PXWFNGNWQUPGPJ-UHFFFAOYSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CONC2=O)O;
    Cc1ncc(CO[P](O)(O)=O)c(CNC2=CONC2=O)c1O
    ; n2c(C)c(O)c(CNC=1C(=O)NOC=1)c(c2)COP(O
    )(O)=O    		 (5-hydroxy-6-methyl-4-{[(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate
    9643
    7TT
    ZINC000256012799    		 3 H6 O13 P4 InChI=1S/H6O13P4/c1-14(2,
    3)11-16(7,8)13-17(9,10)12
    -15(4,5)6/h(H,7,8)(H,9,10
    )(H2,1,2,3)(H2,4,5,6);
    YDHWWBZFRZWVHO-UHFFFAOYSA-N    		 O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)
    (O)=O; OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)
    (O)O    		 Tetraphosphate;
    [oxidanyl(phosphonooxy)phosphoryl] phosphono hydrogen phosphate;
    [oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl] phosphate
    9644
    7TU    		 1 C38 H34 N4 InChI=1S/C38H34N4/c1-5-16
    -31(17-6-1)35-37(33-20-9-
    3-10-21-33)41(27-39-35)25
    -29-14-13-15-30(24-29)26-
    42-28-40-36(32-18-7-2-8-1
    9-32)38(42)34-22-11-4-12-
    23-34/h1-24,27-28,35-38H,
    25-26H2/t35-,36-,37-,38-/
    m0/s1;
    ZEPLDQLACIWPGK-ZQWQDMLBSA-N    		 c1ccc(cc1)[C@H]2[C@@H](N(C=N2)Cc3cccc(c3
    )CN4C=N[C@H]([C@@H]4c5ccccc5)c6ccccc6)c7
    ccccc7; c1ccc(cc1)C2C(N(C=N2)Cc3cccc(c3)
    CN4C=NC(C4c5ccccc5)c6ccccc6)c7ccccc7; C(
    N1C=N[CH]([CH]1c2ccccc2)c3ccccc3)c4cccc(
    CN5C=N[CH]([CH]5c6ccccc6)c7ccccc7)c4; C(
    N1C=N[C@H]([C@@H]1c2ccccc2)c3ccccc3)c4cc
    cc(CN5C=N[C@H]([C@@H]5c6ccccc6)c7ccccc7)
    c4    		 (4S,5S)-1-[[3-[[(4S,5S)-4,5-diphenyl-4,5-dihydroimidazol-1-yl]methyl]phenyl]methyl]-4,5-diphenyl-4,5-dihydroimidazole
    9645
    7TV    		 1 C29 H33 N O5 InChI=1S/C29H33NO5/c31-28
    (32)14-2-1-7-19-34-27-12-
    6-3-9-24(27)21-30(25-10-4
    -5-11-25)29(33)23-17-15-2
    2(16-18-23)26-13-8-20-35-
    26/h3,6,8-9,12-13,15-18,2
    0,25H,1-2,4-5,7,10-11,14,
    19,21H2,(H,31,32);
    ACPRTHSTODRCJL-UHFFFAOYSA-N    		 OC(=O)CCCCCOc1ccccc1CN(C2CCCC2)C(=O)c3cc
    c(cc3)c4occc4; c1ccc(c(c1)CN(C2CCCC2)C(=
    O)c3ccc(cc3)c4ccco4)OCCCCCC(=O)O; c4c(CN
    (C1CCCC1)C(c2ccc(cc2)c3occc3)=O)c(OCCCCC
    C(=O)O)ccc4    		 6-[2-({cyclopentyl[4-(furan-2-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
    9646
    7TW
    ZINC000118411219    		 3 C17 H15 N3 O4 InChI=1S/C17H15N3O4/c21-1
    7(22)14-9-12(20(23)24)5-6
    -16(14)18-8-7-11-10-19-15
    -4-2-1-3-13(11)15/h1-6,9-
    10,18-19H,7-8H2,(H,21,22);
    GOMFPMNFGUSIKQ-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c[nH]2)CCNc3ccc(cc3C(=O)O)[
    N+](=O)[O-]; [O-][N+](=O)c1ccc(NCCc2c[NH
    ]c3ccccc32)c(c1)C(=O)O; OC(=O)c1cc(ccc1N
    CCc2c[nH]c3ccccc23)[N+]([O-])=O    		 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid
    9647
    7TX
    ZINC000584905355    		 2 C25 H29 F N4 O3 InChI=1S/C25H29FN4O3/c1-1
    6(2)9-11-29-12-10-18(15-2
    9)27-24(32)20-13-17(7-8-2
    1(20)26)14-30-22-6-4-3-5-
    19(22)23(31)28-25(30)33/h
    3-8,13,16,18H,9-12,14-15H
    2,1-2H3,(H,27,32)(H,28,31
    ,33)/t18-/m1/s1;
    CHTZEODVNXPKCZ-GOSISDBHSA-N    		 CC(C)CCN1CCC(C1)NC(=O)c2cc(ccc2F)CN3c4cc
    ccc4C(=O)NC3=O; CC(C)CCN1CC[C@H](C1)NC(=
    O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F; CC
    (C)CCN1CC[CH](C1)NC(=O)c2cc(CN3C(=O)NC(=
    O)c4ccccc34)ccc2F; CC(C)CCN1CC[C@H](C1)N
    C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O    		 5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-2-fluoranyl-N-[(3R)-1-(3-methylbutyl)pyrrolidin-3-yl]benzamide
    9648
    7TY    		 2 C29 H33 N O5 InChI=1S/C29H33NO5/c31-28
    (32)12-2-1-7-18-35-27-11-
    6-3-8-24(27)20-30(26-9-4-
    5-10-26)29(33)23-15-13-22
    (14-16-23)25-17-19-34-21-
    25/h3,6,8,11,13-17,19,21,
    26H,1-2,4-5,7,9-10,12,18,
    20H2,(H,31,32);
    NAVKABWFOLEGSI-UHFFFAOYSA-N    		 c1c(c(ccc1)OCCCCCC(O)=O)CN(C2CCCC2)C(c4c
    cc(c3cocc3)cc4)=O; c1ccc(c(c1)CN(C2CCCC2
    )C(=O)c3ccc(cc3)c4ccoc4)OCCCCCC(=O)O; OC
    (=O)CCCCCOc1ccccc1CN(C2CCCC2)C(=O)c3ccc(
    cc3)c4cocc4    		 6-[2-({cyclopentyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
    9649
    7TZ    		 1 C32 H28 N6 O2 InChI=1S/C32H28N6O2/c1-4-
    33-32(40)30(38-31(39)25-1
    2-14-27-29(19-25)37-21(3)
    20(2)36-27)18-23-8-5-22(6
    -9-23)7-10-24-11-13-26-28
    (17-24)35-16-15-34-26/h5-
    6,8-9,11-17,19,30H,4,18H2
    ,1-3H3,(H,33,40)(H,38,39)
    /t30-/m0/s1;
    NWRUSGJCZMKYKB-PMERELPUSA-N    		 CCNC(=O)[CH](Cc1ccc(cc1)C#Cc2ccc3nccnc3c
    2)NC(=O)c4ccc5nc(C)c(C)nc5c4; CCNC(=O)[C
    @H](Cc1ccc(cc1)C#Cc2ccc3nccnc3c2)NC(=O)c
    4ccc5nc(C)c(C)nc5c4; CCNC(=O)C(Cc1ccc(cc
    1)C#Cc2ccc3c(c2)nccn3)NC(=O)c4ccc5c(c4)n
    c(c(n5)C)C; CCNC(=O)[C@H](Cc1ccc(cc1)C#C
    c2ccc3c(c2)nccn3)NC(=O)c4ccc5c(c4)nc(c(n
    5)C)C    		 N-[(2S)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide
    9650
    7U0    		 0 C39 H44 N8 O5 InChI=1S/C39H44N8O5/c40-1
    3-20-50-27-23-32(38(48)44
    -36-25-34(28-9-1-3-11-30(
    28)42-36)51-21-18-46-14-5
    -6-15-46)41-33(24-27)39(4
    9)45-37-26-35(29-10-2-4-1
    2-31(29)43-37)52-22-19-47
    -16-7-8-17-47/h1-4,9-12,2
    3-26H,5-8,13-22,40H2,(H,4
    2,44,48)(H,43,45,49);
    ZNJSVFXFCLLIKA-UHFFFAOYSA-N    		 c1ccc2c(c1)c(cc(n2)NC(=O)c3cc(cc(n3)C(=O
    )Nc4cc(c5ccccc5n4)OCCN6CCCC6)OCCN)OCCN7C
    CCC7; NCCOc1cc(nc(c1)C(=O)Nc2cc(OCCN3CCC
    C3)c4ccccc4n2)C(=O)Nc5cc(OCCN6CCCC6)c7cc
    ccc7n5    		 4-(2-azanylethoxy)-N2,N6-bis[4-(2-pyrrolidin-1-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide
    9651
    7U1    		 2 C29 H31 N O4 InChI=1S/C29H31NO4/c31-28
    (32)13-5-2-8-20-34-27-12-
    7-6-11-25(27)21-30(26-18-
    19-26)29(33)24-16-14-23(1
    5-17-24)22-9-3-1-4-10-22/
    h1,3-4,6-7,9-12,14-17,26H
    ,2,5,8,13,18-21H2,(H,31,3
    2);
    XWRSFMVWMRKGCC-UHFFFAOYSA-N    		 c1cccc(c1CN(C2CC2)C(c3ccc(cc3)c4ccccc4)=
    O)OCCCCCC(O)=O; OC(=O)CCCCCOc1ccccc1CN(C
    2CC2)C(=O)c3ccc(cc3)c4ccccc4; c1ccc(cc1)
    c2ccc(cc2)C(=O)N(Cc3ccccc3OCCCCCC(=O)O)C
    4CC4    		 6-(2-{[([1,1'-biphenyl]-4-carbonyl)(cyclopropyl)amino]methyl}phenoxy)hexanoic acid
    9652
    7U2
    ZINC000096244517    		 2 C22 H27 F N4 O InChI=1S/C22H27FN4O/c1-15
    -18-12-28-14-22(20(18)26-
    21(25-15)24-10-16-6-7-16)
    8-9-27(13-22)11-17-4-2-3-
    5-19(17)23/h2-5,16H,6-14H
    2,1H3,(H,24,25,26)/t22-/m
    0/s1;
    YMQILTXHLHBFSK-QFIPXVFZSA-N    		 Fc1ccccc1CN1CCC2(C1)COCc1c(C)nc(NCC3CC3)
    nc12; Cc1nc(NCC2CC2)nc3c1COC[C]34CCN(Cc5
    ccccc5F)C4; Cc1nc(NCC2CC2)nc3c1COC[C@@]3
    4CCN(Cc5ccccc5F)C4; Cc1c2c(nc(n1)NCC3CC3
    )[C@]4(CCN(C4)Cc5ccccc5F)COC2; Cc1c2c(nc
    (n1)NCC3CC3)C4(CCN(C4)Cc5ccccc5F)COC2    		 (3'R)-N-(cyclopropylmethyl)-1'-[(2-fluorophenyl)methyl]-4-methyl-5H,7H-spiro[pyrano[4,3-d]pyrimidine-8,3'-pyrrolidin]-2-amine
    9653
    7U3
    ZINC000584905426    		 2 C13 H14 F N3 O2 InChI=1S/C13H14FN3O2/c14-
    9-1-2-10-11(5-9)12(18)16-
    17-13(10)19-7-8-3-4-15-6-
    8/h1-2,5,8,15H,3-4,6-7H2,
    (H,16,18)/t8-/m1/s1;
    PARCVGQDXZYJOY-MRVPVSSYSA-N    		 c1cc2c(cc1F)C(=O)NN=C2OC[C@@H]3CCNC3; Fc
    1ccc2C(=NNC(=O)c2c1)OC[C@@H]3CCNC3; c1cc
    2c(cc1F)C(=O)NN=C2OCC3CCNC3; Fc1ccc2C(=N
    NC(=O)c2c1)OC[CH]3CCNC3    		 7-fluoranyl-4-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-phthalazin-1-one
    9654
    7U4    		 2 C28 H30 N2 O4 InChI=1S/C28H30N2O4/c31-2
    7(32)10-2-1-5-18-34-26-9-
    4-3-7-24(26)20-30(25-15-1
    6-25)28(33)22-13-11-21(12
    -14-22)23-8-6-17-29-19-23
    /h3-4,6-9,11-14,17,19,25H
    ,1-2,5,10,15-16,18,20H2,(
    H,31,32);
    LNCQVUMJUZJEIR-UHFFFAOYSA-N    		 OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(
    cc3)c4cccnc4; n4cccc(c1ccc(cc1)C(N(Cc2cc
    ccc2OCCCCCC(O)=O)C3CC3)=O)c4; c1ccc(c(c1
    )CN(C2CC2)C(=O)c3ccc(cc3)c4cccnc4)OCCCCC
    C(=O)O    		 6-[2-({cyclopropyl[4-(pyridin-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
    9655
    7U5    		 1 C32 H28 N6 O2 InChI=1S/C32H28N6O2/c1-4-
    33-32(40)30(38-31(39)25-1
    2-14-27-29(19-25)37-21(3)
    20(2)36-27)18-23-8-5-22(6
    -9-23)7-10-24-11-13-26-28
    (17-24)35-16-15-34-26/h5-
    6,8-9,11-17,19,30H,4,18H2
    ,1-3H3,(H,33,40)(H,38,39)
    /t30-/m1/s1;
    NWRUSGJCZMKYKB-SSEXGKCCSA-N    		 CCNC(=O)[CH](Cc1ccc(cc1)C#Cc2ccc3nccnc3c
    2)NC(=O)c4ccc5nc(C)c(C)nc5c4; CCNC(=O)[C
    @@H](Cc1ccc(cc1)C#Cc2ccc3nccnc3c2)NC(=O)
    c4ccc5nc(C)c(C)nc5c4; CCNC(=O)[C@@H](Cc1
    ccc(cc1)C#Cc2ccc3c(c2)nccn3)NC(=O)c4ccc5
    c(c4)nc(c(n5)C)C; CCNC(=O)C(Cc1ccc(cc1)C
    #Cc2ccc3c(c2)nccn3)NC(=O)c4ccc5c(c4)nc(c
    (n5)C)C    		 N-[(2R)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide
    9656
    7U6
    CHEMBL4076155
    ZINC000584905383    		 2 C13 H15 N5 O2 InChI=1S/C13H15N5O2/c14-1
    1(19)8-2-1-3-9-10(8)17-12
    (16-9)13(20)18-6-4-15-5-7
    -18/h1-3,15H,4-7H2,(H2,14
    ,19)(H,16,17);
    HTXIMVGBKIQCLG-UHFFFAOYSA-N    		 c1cc(c2c(c1)[nH]c(n2)C(=O)N3CCNCC3)C(=O)
    N; NC(=O)c1cccc2[nH]c(nc12)C(=O)N3CCNCC3    		 2-piperazin-1-ylcarbonyl-1H-benzimidazole-4-carboxamide
    9657
    7U7
    CHEMBL4217067    		 2 C27 H29 N O5 InChI=1S/C27H29NO5/c29-26
    (30)10-2-1-5-17-32-25-8-4
    -3-7-22(25)19-28(23-15-16
    -23)27(31)21-13-11-20(12-
    14-21)24-9-6-18-33-24/h3-
    4,6-9,11-14,18,23H,1-2,5,
    10,15-17,19H2,(H,29,30);
    CQKNIDGIDMCYLZ-UHFFFAOYSA-N    		 OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(
    cc3)c4occc4; c1ccc(c(c1)CN(C2CC2)C(=O)c3
    ccc(cc3)c4ccco4)OCCCCCC(=O)O; c4c(CN(C1C
    C1)C(c3ccc(c2occc2)cc3)=O)c(OCCCCCC(O)=O
    )ccc4    		 6-[2-({cyclopropyl[4-(furan-2-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
    9658
    7U8
    CHEMBL489557    		 2 C22 H14 Cl3 N3 O2 InChI=1S/C22H14Cl3N3O2/c1
    -30-22(29)21-20(14-8-26-1
    8-3-2-10(23)4-11(14)18)15
    (9-28-21)13-7-27-19-6-17(
    25)16(24)5-12(13)19/h2-9,
    26-28H,1H3;
    HJXJUNZGSRTQEN-UHFFFAOYSA-N    		 COC(=O)c1c(c(c[nH]1)c2c[nH]c3c2cc(c(c3)C
    l)Cl)c4c[nH]c5c4cc(cc5)Cl; COC(=O)c1[nH]
    cc(c2c[nH]c3cc(Cl)c(Cl)cc23)c1c4c[nH]c5c
    cc(Cl)cc45    		 methyl 4-[5,6-bis(chloranyl)-1H-indol-3-yl]-3-(5-chloranyl-1H-indol-3-yl)-1H-pyrrole-2-carboxylate;
    Lynamicin B
    9659
    7U9
    ZINC000584905462    		 2 C13 H15 N5 O2 InChI=1S/C13H15N5O2/c14-7
    -4-5-18(6-7)13(20)12-16-9
    -3-1-2-8(11(15)19)10(9)17
    -12/h1-3,7H,4-6,14H2,(H2,
    15,19)(H,16,17)/t7-/m1/s1;
    WHEDMAICUFWICE-SSDOTTSWSA-N    		 N[CH]1CCN(C1)C(=O)c2[nH]c3cccc(C(N)=O)c3
    n2; c1cc(c2c(c1)[nH]c(n2)C(=O)N3CCC(C3)N
    )C(=O)N; c1cc(c2c(c1)[nH]c(n2)C(=O)N3CC[
    C@H](C3)N)C(=O)N; N[C@@H]1CCN(C1)C(=O)c2
    [nH]c3cccc(C(N)=O)c3n2    		 2-[(3R)-3-azanylpyrrolidin-1-yl]carbonyl-1H-benzimidazole-4-carboxamide
    9660
    7UA    		 2 C27 H29 N O5 InChI=1S/C27H29NO5/c29-26
    (30)8-2-1-5-16-33-25-7-4-
    3-6-22(25)18-28(24-13-14-
    24)27(31)21-11-9-20(10-12
    -21)23-15-17-32-19-23/h3-
    4,6-7,9-12,15,17,19,24H,1
    -2,5,8,13-14,16,18H2,(H,2
    9,30);
    JXTGKWHQFWZAGE-UHFFFAOYSA-N    		 c4c(CN(C1CC1)C(c3ccc(c2cocc2)cc3)=O)c(cc
    c4)OCCCCCC(O)=O; OC(=O)CCCCCOc1ccccc1CN(
    C2CC2)C(=O)c3ccc(cc3)c4cocc4; c1ccc(c(c1
    )CN(C2CC2)C(=O)c3ccc(cc3)c4ccoc4)OCCCCCC
    (=O)O    		 6-[2-({cyclopropyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
    9661
    7UB    		 1 C25 H29 N7 O2 InChI=1S/C25H29N7O2/c1-34
    -21-6-4-20(5-7-21)32-14-1
    8-13-27-24(26-12-17-2-3-1
    7)29-22(18)25(23(32)33)9-
    11-31(16-25)15-19-8-10-28
    -30-19/h4-8,10,13,17H,2-3
    ,9,11-12,14-16H2,1H3,(H,2
    8,30)(H,26,27,29)/t25-/m1
    /s1;
    CBHUSCSYQHQLDW-RUZDIDTESA-N    		 COc1ccc(cc1)N1Cc2cnc(NCC3CC3)nc2C2(CN(Cc
    3ccn[NH]3)CC2)C1=O; COc1ccc(cc1)N2Cc3cnc
    (nc3C4(C2=O)CCN(C4)Cc5ccn[nH]5)NCC6CC6;
    COc1ccc(cc1)N2Cc3cnc(nc3[C@@]4(C2=O)CCN(
    C4)Cc5ccn[nH]5)NCC6CC6; COc1ccc(cc1)N2Cc
    3cnc(NCC4CC4)nc3[C]5(CCN(Cc6[nH]ncc6)C5)
    C2=O; COc1ccc(cc1)N2Cc3cnc(NCC4CC4)nc3[C
    @]5(CCN(Cc6[nH]ncc6)C5)C2=O    		 (3'R)-2-[(cyclopropylmethyl)amino]-6-(4-methoxyphenyl)-1'-[(1H-pyrazol-5-yl)methyl]-5,6-dihydro-7H-spiro[pyrido[4,3-d]pyrimidine-8,3'-pyrrolidin]-7-one
    9662
    7UC    		 8 C6 H11 N O4 InChI=1S/C6H11NO4/c1-4(2-
    5(8)9)7-3-6(10)11/h4,7H,2
    -3H2,1H3,(H,8,9)(H,10,11)
    /t4-/m1/s1;
    VRGLRLBEHJTRMK-SCSAIBSYSA-N    		 CC(CC(=O)O)NCC(=O)O; C[C@H](CC(O)=O)NCC(
    O)=O; C[CH](CC(O)=O)NCC(O)=O; C[C@H](CC(
    =O)O)NCC(=O)O    		 (3~{R})-3-(2-hydroxy-2-oxoethylamino)butanoic acid
    9663
    7UD    		 2 C31 H31 N O5 InChI=1S/C31H31NO5/c33-30
    (34)13-5-2-8-19-37-29-12-
    7-6-11-27(29)22-32(21-24-
    9-3-1-4-10-24)31(35)26-16
    -14-25(15-17-26)28-18-20-
    36-23-28/h1,3-4,6-7,9-12,
    14-18,20,23H,2,5,8,13,19,
    21-22H2,(H,33,34);
    CZHIBTNBECNVRL-UHFFFAOYSA-N    		 OC(=O)CCCCCOc1ccccc1CN(Cc2ccccc2)C(=O)c3
    ccc(cc3)c4cocc4; c1ccc(cc1)CN(Cc2ccccc2O
    CCCCCC(=O)O)C(=O)c3ccc(cc3)c4ccoc4; c4c(
    CN(Cc1ccccc1)C(c3ccc(c2cocc2)cc3)=O)c(cc
    c4)OCCCCCC(=O)O    		 6-[2-({benzyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
    9664
    7UE
    ZINC000002456126    		 1 C10 H8 N2 O2 InChI=1S/C10H8N2O2/c13-10
    (14)8-5-9(7-11-6-8)12-3-1
    -2-4-12/h1-7H,(H,13,14);
    MBHJQDUXANKYCO-UHFFFAOYSA-N    		 c1ccn(c1)c2cc(cnc2)C(=O)O; OC(=O)c1cncc(
    c1)n2cccc2    		 5-pyrrol-1-ylpyridine-3-carboxylic acid
    9665
    7UG    		 2 C31 H31 N O4 S InChI=1S/C31H31NO4S/c33-3
    0(34)13-5-2-8-19-36-29-12
    -7-6-11-27(29)22-32(21-24
    -9-3-1-4-10-24)31(35)26-1
    6-14-25(15-17-26)28-18-20
    -37-23-28/h1,3-4,6-7,9-12
    ,14-18,20,23H,2,5,8,13,19
    ,21-22H2,(H,33,34);
    LCUAKWMXLAJBQD-UHFFFAOYSA-N    		 c4c(CN(Cc1ccccc1)C(c3ccc(c2cscc2)cc3)=O)
    c(ccc4)OCCCCCC(=O)O; OC(=O)CCCCCOc1ccccc
    1CN(Cc2ccccc2)C(=O)c3ccc(cc3)c4cscc4; c1
    ccc(cc1)CN(Cc2ccccc2OCCCCCC(=O)O)C(=O)c3
    ccc(cc3)c4ccsc4    		 6-[2-({benzyl[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
    9666
    7UH
    CHEMBL1527608
    DB09273
    ZINC000000003837    		 7 C11 H14 N4 O4 InChI=1S/C11H14N4O4/c1-13
    -9-8(10(16)14(2)11(13)17)
    15(6-12-9)5-7-18-3-4-19-7
    /h6-7H,3-5H2,1-2H3;
    HWXIGFIVGWUZAO-UHFFFAOYSA-N    		 CN1C(=O)N(C)c2ncn(CC3OCCO3)c2C1=O; CN1c2
    c(n(cn2)CC3OCCO3)C(=O)N(C1=O)C    		 Doxofylline;
    7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-purine-2,6-dione
    9667
    7UI
    CHEMBL5170690    		 1 C22 H16 Br F3 N4 O2 InChI=1S/C22H16BrF3N4O2/c
    1-32-17-8-6-16(7-9-17)30-
    11-14-10-27-21(28-12-22(2
    4,25)26)29-19(14)18(20(30
    )31)13-2-4-15(23)5-3-13/h
    2-11H,12H2,1H3,(H,28,29);
    QHXQQFITXAUNPR-UHFFFAOYSA-N    		 FC(F)(F)CNC=1N=CC2=CN(C(=O)C(=C2N=1)c1cc
    c(Br)cc1)c1ccc(OC)cc1; COc1ccc(cc1)N2C=C
    3C=NC(=NC3=C(C2=O)c4ccc(Br)cc4)NCC(F)(F)
    F; COc1ccc(cc1)N2C=C3C=NC(=NC3=C(C2=O)c4
    ccc(cc4)Br)NCC(F)(F)F    		 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[2,2,2-tris(fluoranyl)ethylamino]pyrido[4,3-d]pyrimidin-7-ol
    9668
    7UJ    		 2 C29 H33 N O4 InChI=1S/C29H33NO4/c1-22(
    2)30(29(33)25-18-16-24(17
    -19-25)23-11-5-3-6-12-23)
    21-26-13-8-9-14-27(26)34-
    20-10-4-7-15-28(31)32/h3,
    5-6,8-9,11-14,16-19,22H,4
    ,7,10,15,20-21H2,1-2H3,(H
    ,31,32);
    IMQRUZYLMYCWBI-UHFFFAOYSA-N    		 CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(
    cc2)c3ccccc3; c1c(c(ccc1)OCCCCCC(O)=O)CN
    (C(C)C)C(c2ccc(cc2)c3ccccc3)=O; CC(C)N(C
    c1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3cc
    ccc3    		 6-(2-{[([1,1'-biphenyl]-4-carbonyl)(propan-2-yl)amino]methyl}phenoxy)hexanoic acid
    9669
    7UK
    ZINC000004521593    		 4 C4 H7 N O2 InChI=1S/C4H7NO2/c6-3-1-4
    (7)5-2-3/h3,6H,1-2H2,(H,5
    ,7)/t3-/m1/s1;
    IOGISYQVOGVIEU-GSVOUGTGSA-N    		 C1[C@H](CNC1=O)O; C1C(CNC1=O)O; O[CH]1CN
    C(=O)C1; O[C@H]1CNC(=O)C1    		 (R)-4-hydroxy-2-pyrrolidone;
    (4R)-4-oxidanylpyrrolidin-2-one;
    (R)-4-hydroxypyrrolidin-2-one
    9670
    7UL
    ZINC000584905369    		 2 C22 H20 F4 N4 O3 InChI=1S/C22H20F4N4O3/c23
    -17-6-5-14(12-30-18-4-2-1
    -3-15(18)19(31)27-21(30)3
    3)11-16(17)20(32)29-9-7-2
    8(8-10-29)13-22(24,25)26/
    h1-6,11H,7-10,12-13H2,(H,
    27,31,33);
    FXIHNPKFBVVLGF-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)NC(=O)N2Cc3ccc(c(c3)C(=O
    )N4CCN(CC4)CC(F)(F)F)F; Fc1ccc(CN2C(=O)N
    C(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)CC(F)(F
    )F    		 1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
    9671
    7UM
    ZINC000000224909    		 3 C9 H12 N4 O2 InChI=1S/C9H12N4O2/c1-3-4
    -13-5-10-7-6(13)8(14)11-9
    (15)12(7)2/h5H,3-4H2,1-2H
    3,(H,11,14,15);
    MHNVSFOURBQRPK-UHFFFAOYSA-N    		 CCCn1cnc2c1C(=O)NC(=O)N2C; CCCn1cnc2N(C)
    C(=O)NC(=O)c12    		 3-methyl-7-propyl-purine-2,6-dione
    9672
    7UN
    CHEMBL5178902    		 1 C23 H16 Cl F3 N6 O InChI=1S/C23H16ClF3N6O/c1
    -32-10-14-8-17(6-7-18(14)
    31-32)33-11-15-9-28-22(29
    -12-23(25,26)27)30-20(15)
    19(21(33)34)13-2-4-16(24)
    5-3-13/h2-11H,12H2,1H3,(H
    ,29,30);
    XXCYDSDPIJJBSI-UHFFFAOYSA-N    		 Cn1cc2cc(ccc2n1)N3C=C4C=NC(=NC4=C(C3=O)c
    5ccc(cc5)Cl)NCC(F)(F)F; Cn1cc2cc(ccc2n1)
    N3C=C4C=NC(=NC4=C(C3=O)c5ccc(Cl)cc5)NCC(
    F)(F)F; FC(F)(F)CNC=1N=CC2=CN(c3cc4cn(C)
    nc4cc3)C(=O)C(c3ccc(Cl)cc3)=C2N=1    		 (8R)-8-(4-chlorophenyl)-6-(2-methyl-2H-indazol-5-yl)-2-[(2,2,2-trifluoroethyl)amino]-5,8-dihydropyrido[4,3-d]pyrimidin-7(6H)-one
    9673
    7UO    		 1 C21 H25 N6 O3 InChI=1S/C21H24N6O3/c1-3-
    26-12-15-8-14(4-5-17(15)2
    2-7-6-20(26)29)10-24-21(3
    0)16-11-23-18-9-19(28)25-
    27(18)13(16)2/h4-5,8,11,2
    2H,3,6-7,9-10,12H2,1-2H3,
    (H-,24,25,28,30)/p+1;
    LHEOUBYGNUOQPC-UHFFFAOYSA-O    		 CCN1Cc2cc(CNC(=O)c3cnc4CC(=O)N[n+]4c3C)c
    cc2NCCC1=O; CCN1Cc2cc(ccc2NCCC1=O)CNC(=O
    )c3cnc4[n+](c3C)NC(=O)C4    		 ~{N}-[(5-ethyl-4-oxidanylidene-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)methyl]-7-methyl-2-oxidanylidene-1,3-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
    9674
    7UP
    CHEMBL561413
    ZINC000033504117    		 1 C22 H19 N3 InChI=1S/C22H19N3/c23-22(
    24)20-8-7-17-11-15(3-5-18
    (17)13-20)1-2-16-4-6-21-1
    4-25-10-9-19(21)12-16/h3-
    8,11-13,25H,9-10,14H2,(H3
    ,23,24);
    ACKRFKIRNILEQJ-UHFFFAOYSA-N    		 c1cc2cc(ccc2cc1C#Cc3ccc4c(c3)CCNC4)C(=N)
    N; [H]/N=C(/c1ccc2cc(ccc2c1)C#Cc3ccc4c(c
    3)CCNC4)\N; NC(=N)c1ccc2cc(ccc2c1)C#Cc3c
    cc4CNCCc4c3; [N@H]=C(N)c4ccc3cc(C#Cc1ccc
    2c(c1)CCNC2)ccc3c4    		 6-(1,2,3,4-tetrahydroisoquinolin-6-ylethynyl)naphthalene-2-carboximidamide
    9675
    7UQ    		 2 C15 H12 F3 N O2 InChI=1S/C15H12F3NO2/c16-
    12-7-10(4-2-6-20)14(13(17
    )8-12)21-9-11-3-1-5-19-15
    (11)18/h1,3,5-8H,2,4,9H2;
    JDBPMPUNUPHSOJ-UHFFFAOYSA-N    		 Fc1cc(F)c(OCc2cccnc2F)c(CCC=O)c1; c1cc(c
    (nc1)F)COc2c(cc(cc2F)F)CCC=O    		 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal
    9676
    7UR
    ZINC000034230995    		 1 C24 H21 F N2 O3 InChI=1S/C24H21FN2O3/c1-1
    5(18-11-12-21(25)20-7-3-2
    -6-19(18)20)24(30)27-22-1
    3-16(14-26)9-10-17(22)5-4
    -8-23(28)29/h2-3,6-7,9-13
    ,15H,4-5,8H2,1H3,(H,27,30
    )(H,28,29)/t15-/m1/s1;
    MTDIMKNAJUQTIO-OAHLLOKOSA-N    		 C[C@@H](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2c
    cc(F)c3ccccc23; CC(c1ccc(c2c1cccc2)F)C(=
    O)Nc3cc(ccc3CCCC(=O)O)C#N; C[CH](C(=O)Nc
    1cc(ccc1CCCC(O)=O)C#N)c2ccc(F)c3ccccc23;
    C[C@H](c1ccc(c2c1cccc2)F)C(=O)Nc3cc(ccc
    3CCCC(=O)O)C#N    		 4-[4-cyano-2-[[(2R)-2-(4-fluoranylnaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid
    9677
    7US    		 1 C48 H67 N7 O13 InChI=1S/C48H67N7O13/c1-2
    3-12-11-13-24(2)46(62)50-
    38-37-36(51-48(52-37)15-1
    7-53(18-16-48)19-20-54-29
    (7)49-22-32(54)55(63)64)3
    3-34(42(38)60)41(59)28(6)
    44-35(33)45(61)47(9,68-44
    )66-21-14-31(65-10)25(3)4
    3(67-30(8)56)27(5)40(58)2
    6(4)39(23)57/h22-27,31,39
    -40,43,52,57-59H,11-21H2,
    1-10H3,(H,50,62)/t23-,24+
    ,25+,26+,27+,31-,39-,40+,
    43+,47-/m0/s1;
    YCJZZHMRIASIJJ-XTGRINFNSA-N    		 CO[C@H]1CCO[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(
    =C5NC6(CCN(CCn7c(C)ncc7[N+]([O-])=O)CC6)
    N=C5c4c3C2=O)NC(=O)[C@H](C)CCC[C@H](C)[C
    @H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O
    C(C)=O)[C@@H]1C; [O-][N+](=O)c1cnc(C)n1C
    CN1CCC2(CC1)NC=1C(=N2)c2c3C(=O)C4(C)Oc3c
    (C)c(O)c2C(=O)C=1NC(=O)C(C)CCCC(C)C(O)C(
    C)C(O)C(C)C(OC(C)=O)C(C)C(OC)CCO4; Cc1c(
    c2c3c4c1OC(C4=O)(OCCC(C(C(C(C(C(C(C(CCCC
    (C(=O)NC(=C5C3=NC6(N5)CCN(CC6)CCn7c(ncc7
    [N+](=O)[O-])C)C2=O)C)C)O)C)O)C)OC(=O)C)
    C)OC)C)O; Cc1c(c2c3c4c1O[C@@](C4=O)(OCC[
    C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([
    C@H]([C@H](CCC[C@H](C(=O)NC(=C5C3=NC6(N5
    )CCN(CC6)CCn7c(ncc7[N+](=O)[O-])C)C2=O)C
    )C)O)C)O)C)OC(=O)C)C)OC)C)O; CO[CH]1CCO[
    C]2(C)Oc3c(C)c(O)c4C(=O)C(=C5NC6(CCN(CCn
    7c(C)ncc7[N+]([O-])=O)CC6)N=C5c4c3C2=O)N
    C(=O)[CH](C)CCC[CH](C)[CH](O)[CH](C)[CH]
    (O)[CH](C)[CH](OC(C)=O)[CH]1C    		 (3aM,9S,10bP,14S,15R,16S,17R,18R,19R,20S,21S,25R)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-5,10,26-trioxo-3,5,9,10-tetrahydrospiro[9,4-(epoxypentadecanoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl acetate
    9678
    7UT
    CHEMBL1606365
    ZINC000001641919    		 1 C13 H26 O3 InChI=1S/C13H26O3/c1-16-1
    2-10-8-6-4-2-3-5-7-9-11-1
    3(14)15/h2-12H2,1H3,(H,14
    ,15);
    OGLQEYICTWWJQB-UHFFFAOYSA-N    		 COCCCCCCCCCCCC(O)=O; COCCCCCCCCCCCC(=O)O 12-methoxylauric acid;
    12-methoxydodecanoic acid
    9679
    7UU
    CHEMBL4082235
    ZINC000101665954    		 1 C18 H18 N2 O3 S InChI=1S/C18H18N2O3S/c1-2
    0(18(22)16-8-4-11-24-16)1
    0-5-9-19-14-12-17(21)23-1
    5-7-3-2-6-13(14)15/h2-4,6
    -8,11-12,19H,5,9-10H2,1H3;
    GHTHAUJPTBYQOJ-UHFFFAOYSA-N    		 CN(CCCNC1=CC(=O)Oc2c1cccc2)C(=O)c3cccs3;
    CN(CCCNC1=CC(=O)Oc2ccccc12)C(=O)c3sccc3    		 ~{N}-methyl-~{N}-[3-[(2-oxidanylidenechromen-4-yl)amino]propyl]thiophene-2-carboxamide
    9680
    7UV    		 2 C14 H13 B2 Cl O3 InChI=1S/C14H13B2ClO3/c17
    -14-9-12(15-18)7-6-11(14)
    5-4-10-2-1-3-13(8-10)16(1
    9)20/h1-9,15,18-20H/b5-4+;
    ZFFBGRNKFXBELR-SNAWJCMRSA-N    		 B(c1ccc(c(c1)Cl)/C=C/c2cccc(c2)B(O)O)O;
    OBc1ccc(/C=C/c2cccc(c2)B(O)O)c(Cl)c1; OB
    c1ccc(C=Cc2cccc(c2)B(O)O)c(Cl)c1; B(c1cc
    c(c(c1)Cl)C=Cc2cccc(c2)B(O)O)O; c1(BO)cc
    c(c(c1)Cl)[C@H]=[C@H]c2cc(ccc2)B(O)O    		 (3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boronic acid
    9681
    7UW    		 1 C15 H12 F3 N O2 InChI=1S/C15H12F3NO2/c16-
    12-7-11(2-1-5-20)15(13(17
    )8-12)21-9-10-3-4-19-14(1
    8)6-10/h3-8H,1-2,9H2;
    YHBJEWHSFVXYAO-UHFFFAOYSA-N    		 Fc1cc(F)c(OCc2ccnc(F)c2)c(CCC=O)c1; c1cn
    c(cc1COc2c(cc(cc2F)F)CCC=O)F    		 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-4-yl)methoxy]phenyl]propanal
    9682
    7UX
    CHEMBL5181172    		 2 C16 H19 N3 O S InChI=1S/C16H19N3OS/c1-19
    -9-7-13(8-10-19)15(20)18-
    16-17-11-14(21-16)12-5-3-
    2-4-6-12/h2-6,11,13H,7-10
    H2,1H3,(H,17,18,20);
    BTZKRRFKIKIADV-UHFFFAOYSA-N    		 CN1CCC(CC1)C(=O)Nc2sc(cn2)c3ccccc3; CN1C
    CC(CC1)C(=O)Nc2ncc(s2)c3ccccc3    		 1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
    9683
    7UY    		 2 C27 H31 N O4 S InChI=1S/C27H31NO4S/c1-20
    (2)28(27(31)22-13-11-21(1
    2-14-22)24-15-17-33-19-24
    )18-23-8-5-6-9-25(23)32-1
    6-7-3-4-10-26(29)30/h5-6,
    8-9,11-15,17,19-20H,3-4,7
    ,10,16,18H2,1-2H3,(H,29,3
    0);
    LOGOGDCJQQSNJV-UHFFFAOYSA-N    		 c1cccc(c1CN(C(C)C)C(c2ccc(cc2)c3ccsc3)=O
    )OCCCCCC(O)=O; CC(C)N(Cc1ccccc1OCCCCCC(=
    O)O)C(=O)c2ccc(cc2)c3ccsc3; CC(C)N(Cc1cc
    ccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3cscc3    		 6-[2-({(propan-2-yl)[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
    9684
    7UZ
    ZINC000000156783    		 1 C10 H16 O4 InChI=1S/C10H16O4/c11-9(1
    2)8(10(13)14)6-7-4-2-1-3-
    5-7/h7-8H,1-6H2,(H,11,12)
    (H,13,14);
    PYKSXWASTAWCSS-UHFFFAOYSA-N    		 C1CCC(CC1)CC(C(=O)O)C(=O)O; OC(=O)C(CC1C
    CCCC1)C(O)=O; O=C(O)C(C(=O)O)CC1CCCCC1    		 2-(cyclohexylmethyl)propanedioic acid
    9685
    7V1    		 2 C27 H31 N O5 InChI=1S/C27H31NO5/c1-20(
    2)28(27(31)22-15-13-21(14
    -16-22)24-11-8-18-33-24)1
    9-23-9-5-6-10-25(23)32-17
    -7-3-4-12-26(29)30/h5-6,8
    -11,13-16,18,20H,3-4,7,12
    ,17,19H2,1-2H3,(H,29,30);
    XNLSXTBQKZPGIP-UHFFFAOYSA-N    		 c3c(CN(C(C)C)C(c1ccc(cc1)c2ccco2)=O)c(OC
    CCCCC(=O)O)ccc3; CC(C)N(Cc1ccccc1OCCCCCC
    (O)=O)C(=O)c2ccc(cc2)c3occc3; CC(C)N(Cc1
    ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccco
    3    		 6-[2-({[4-(furan-2-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid
    9686
    7V2    		 1 C27 H42 N4 O6 InChI=1S/C27H42N4O6/c1-17
    (2)22(31-26(36)37-16-18-9
    -7-6-8-10-18)25(35)30-21(
    14-27(3,4)5)24(34)29-20(1
    5-32)13-19-11-12-28-23(19
    )33/h6-10,17,19-22,32H,11
    -16H2,1-5H3,(H,28,33)(H,2
    9,34)(H,30,35)(H,31,36)/t
    19-,20-,21-,22-/m0/s1;
    NMNHQNPORDVBGU-CMOCDZPBSA-N    		 CC(C)[C@@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)
    N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2ccc
    cc2; CC(C)C(C(=O)NC(CC(C)(C)C)C(=O)NC(CC
    1CCNC1=O)CO)NC(=O)OCc2ccccc2; CC(C)[C@H]
    (NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C
    )C(=O)N[C@H](CO)C[C@@H]2CCNC2=O; CC(C)C(
    NC(=O)OCc1ccccc1)C(=O)NC(CC(C)(C)C)C(=O)
    NC(CC1CCNC1=O)CO; CC(C)[CH](NC(=O)OCc1cc
    ccc1)C(=O)N[CH](CC(C)(C)C)C(=O)N[CH](CO)
    C[CH]2CCNC2=O    		 N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
    9687
    7V3
    ZINC000000155169    		 5 C13 H12 Cl N InChI=1S/C13H12ClN/c14-12
    -8-6-11(7-9-12)13(15)10-4
    -2-1-3-5-10/h1-9,13H,15H2
    /t13-/m0/s1;
    XAFODXGEQUOEKN-ZDUSSCGKSA-N    		 c1ccc(cc1)[C@@H](c2ccc(cc2)Cl)N; N[CH](c
    1ccccc1)c2ccc(Cl)cc2; N[C@@H](c1ccccc1)c
    2ccc(Cl)cc2; c1ccc(cc1)C(c2ccc(cc2)Cl)N    		 (S)-(4-chlorophenyl)-phenyl-methanamine
    9688
    7V4    		 2 C27 H31 N O5 InChI=1S/C27H31NO5/c1-20(
    2)28(27(31)22-13-11-21(12
    -14-22)24-15-17-32-19-24)
    18-23-8-5-6-9-25(23)33-16
    -7-3-4-10-26(29)30/h5-6,8
    -9,11-15,17,19-20H,3-4,7,
    10,16,18H2,1-2H3,(H,29,30
    );
    DGPIPSKFOSWTSM-UHFFFAOYSA-N    		 CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(
    cc2)c3ccoc3; CC(C)N(Cc1ccccc1OCCCCCC(O)=
    O)C(=O)c2ccc(cc2)c3cocc3; c3c(CN(C(C)C)C
    (c1ccc(cc1)c2ccoc2)=O)c(ccc3)OCCCCCC(O)=
    O    		 6-[2-({[4-(furan-3-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid
    9689
    7V5    		 0 C20 H24 N4 InChI=1S/C20H22N4/c1-24(2
    )13-7-12-21-18-14-8-3-5-1
    0-16(14)22-19-15-9-4-6-11
    -17(15)23-20(18)19/h3-6,8
    -11,23H,7,12-13H2,1-2H3,(
    H,21,22)/p+2;
    CTDCVGDSVHUYMA-UHFFFAOYSA-P    		 C[NH+](C)CCCNc1c2[nH]c3ccccc3c2[nH+]c4cc
    ccc14; C[NH+](C)CCCNc1c2ccccc2[nH+]c3c1[
    nH]c4c3cccc4    		 ~{N}-(5~{H}-indolo[3,2-b]quinolin-11-yl)-~{N}',~{N}'-dimethyl-propane-1,3-diamine
    9690
    7V6    		 1 C16 H17 B O4 InChI=1S/C16H17BO4/c17-12
    -5-3-11(4-6-12)14(18)7-1-
    10-2-8-15(19)13(9-10)16(2
    0)21/h2-6,8-9,14,18-19H,1
    ,7,17H2,(H,20,21)/t14-/m1
    /s1;
    AIYINTRBIVHQTG-CQSZACIVSA-N    		 Bc1ccc(cc1)[C@@H](CCc2ccc(c(c2)C(=O)O)O)
    O; Bc1ccc(cc1)[CH](O)CCc2ccc(O)c(c2)C(O)
    =O; Bc1ccc(cc1)C(CCc2ccc(c(c2)C(=O)O)O)O
    ; Bc1ccc(cc1)[C@H](O)CCc2ccc(O)c(c2)C(O)
    =O    		 5-[(3R)-3-(4-boranylphenyl)-3-oxidanyl-propyl]-2-oxidanyl-benzoic acid
    9691
    7V7
    CHEMBL596
    DB00813
    ZINC000002522669    		 50 C22 H28 N2 O InChI=1S/C22H28N2O/c1-2-2
    2(25)24(20-11-7-4-8-12-20
    )21-14-17-23(18-15-21)16-
    13-19-9-5-3-6-10-19/h3-12
    ,21H,2,13-18H2,1H3;
    PJMPHNIQZUBGLI-UHFFFAOYSA-N    		 CCC(=O)N(C1CCN(CC1)CCc2ccccc2)c3ccccc3;
    CCC(=O)N(c1ccccc1)C2CCN(CC2)CCc3ccccc3;
    C2CC(N(c1ccccc1)C(CC)=O)CCN2CCc3ccccc3    		 N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
    9692
    7V8
    CHEMBL2349416
    ZINC000059151964    		 0 C31 H32 N8 O5 InChI=1S/C31H32N8O5/c32-9
    -12-42-19-15-24(30(40)38-
    28-17-26(43-13-10-33)20-5
    -1-3-7-22(20)36-28)35-25(
    16-19)31(41)39-29-18-27(4
    4-14-11-34)21-6-2-4-8-23(
    21)37-29/h1-8,15-18H,9-14
    ,32-34H2,(H,36,38,40)(H,3
    7,39,41);
    VGHSATQVJCTKEF-UHFFFAOYSA-N    		 NCCOc1cc(nc(c1)C(=O)Nc2cc(OCCN)c3ccccc3n
    2)C(=O)Nc4cc(OCCN)c5ccccc5n4; c1ccc2c(c1
    )c(cc(n2)NC(=O)c3cc(cc(n3)C(=O)Nc4cc(c5c
    cccc5n4)OCCN)OCCN)OCCN    		 4-(2-azanylethoxy)-N2,N6-bis[4-(2-azanylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide;
    Pyridostatin
    9693
    7V9    		 1 C17 H26 N3 O8 P S InChI=1S/C17H26N3O8PS/c1-
    17(2,11-28-29(25,26)27)14
    (22)15(23)20-7-5-13(21)19
    -8-9-30-16(24)12-4-3-6-18
    -10-12/h3-4,6,10,14,22H,5
    ,7-9,11H2,1-2H3,(H,19,21)
    (H,20,23)(H2,25,26,27)/t1
    4-/m1/s1;
    WOIGSQAUIGDQKV-CQSZACIVSA-N    		 CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)
    NCCSC(=O)c1cccnc1; CC(C)(CO[P](O)(O)=O)[
    C@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccnc1; C
    C(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O
    )c1cccnc1)O; CC(C)(COP(=O)(O)O)[C@@H](C(
    =O)NCCC(=O)NCCSC(=O)c1cccnc1)O    		 ~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] pyridine-3-carbothioate
    9694
    7VA
    CHEMBL2104753
    DB09200    		 1 C20 H19 N3 O4 S InChI=1S/C20H19N3O4S/c1-2
    3-16-10-14(26-2)7-8-15(16
    )21-18(23)11-27-13-5-3-12
    (4-6-13)9-17-19(24)22-20(
    25)28-17/h3-8,10,17H,9,11
    H2,1-2H3,(H,22,24,25);
    XMSXOLDPMGMWTH-UHFFFAOYSA-N    		 COc1ccc2nc(COc3ccc(C[C@@H]4SC(=O)NC4=O)c
    c3)n(C)c2c1; COc1ccc2nc(COc3ccc(C[CH]4SC
    (=O)NC4=O)cc3)n(C)c2c1; Cn1c2cc(ccc2nc1C
    Oc3ccc(cc3)CC4C(=O)NC(=O)S4)OC; c2c(CC1C
    (NC(S1)=O)=O)ccc(c2)OCc4nc3c(cc(cc3)OC)n
    4C    		 (5S)-5-({4-[(6-methoxy-1-methyl-1H-benzimidazol-2-yl)methoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
    9695
    7VB    		 2 C26 H38 N4 O6 InChI=1S/C26H38N4O6/c1-16
    (2)12-21(24(33)28-20(14-3
    1)13-19-10-11-27-23(19)32
    )29-25(34)22(17(3)4)30-26
    (35)36-15-18-8-6-5-7-9-18
    /h5-9,17,19-22,31H,1,10-1
    5H2,2-4H3,(H,27,32)(H,28,
    33)(H,29,34)(H,30,35)/t19
    -,20-,21-,22-/m0/s1;
    BYTYQUJNXNJHDG-CMOCDZPBSA-N    		 CC(C)C(C(=O)NC(CC(=C)C)C(=O)NC(CC1CCNC1=
    O)CO)NC(=O)OCc2ccccc2; CC(C)[C@@H](C(=O)
    N[C@@H](CC(=C)C)C(=O)N[C@@H](C[C@@H]1CCN
    C1=O)CO)NC(=O)OCc2ccccc2; CC(C)[C@H](NC(
    =O)OCc1ccccc1)C(=O)N[C@@H](CC(C)=C)C(=O)
    N[C@H](CO)C[C@@H]2CCNC2=O; CC(C)[CH](NC(
    =O)OCc1ccccc1)C(=O)N[CH](CC(C)=C)C(=O)N[
    CH](CO)C[CH]2CCNC2=O; CC(C)C(NC(=O)OCc1c
    cccc1)C(=O)NC(CC(=C)C)C(=O)NC(CC1CCNC1=O
    )CO    		 N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methylidene-L-norvalinamide
    9696
    7VC
    CHEMBL4790706    		 4 C17 H15 N O2 InChI=1S/C17H15NO2/c1-11-
    9-12(3-6-17(11)19)14-7-8-
    18-16-10-13(20-2)4-5-15(1
    4)16/h3-10,19H,1-2H3;
    HNYBTVKYLVLWCB-UHFFFAOYSA-N    		 Cc1cc(ccc1O)c2ccnc3c2ccc(c3)OC; COc1ccc2
    c(c1)nccc2c3ccc(O)c(C)c3    		 4-(7-methoxyquinolin-4-yl)-2-methyl-phenol
    9697
    7VD
    ZINC000001720559    		 4 C3 H7 O4 P InChI=1S/C3H7O4P/c1-3(4)2
    -8(5,6)7/h2H2,1H3,(H2,5,6
    ,7);
    DVSHXLWNRCEDCW-UHFFFAOYSA-N    		 CC(=O)C[P](O)(O)=O; CC(=O)CP(=O)(O)O; P(
    O)(CC(C)=O)(O)=O    		 (2-oxopropyl)phosphonic acid
    9698
    7VE    		 0 C31 H30 N5 O7 S InChI=1S/C31H30N5O7S/c1-3
    9-28-8-3-20-13-27-25-15-3
    0-29(42-19-43-30)14-21(25
    )9-11-35(27)17-26(20)31(2
    8)40-12-2-10-36-16-22(33-
    34-36)18-41-23-4-6-24(7-5
    -23)44(32,37)38/h3-8,13-1
    7H,2,9-12,18-19H2,1H3,(H2
    ,32,37,38)/q+1;
    ZPZQYKHNQSCVCG-UHFFFAOYSA-N    		 COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OCCC
    n6cc(COc7ccc(cc7)[S](N)(=O)=O)nn6; COc1c
    cc2cc-3[n+](cc2c1OCCCn4cc(nn4)COc5ccc(cc
    5)S(=O)(=O)N)CCc6c3cc7c(c6)OCO7    		 4-[[1-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15,17,19-octaen-16-yl)oxy]propyl]triazol-4-yl]methoxy]benzenesulfonamide
    9699
    7VF
    CHEMBL5176610    		 4 C16 H13 N O2 InChI=1S/C16H13NO2/c1-10-
    8-11(2-5-16(10)19)13-6-7-
    17-15-9-12(18)3-4-14(13)1
    5/h2-9,18-19H,1H3;
    QXFYDRYRLOHSBD-UHFFFAOYSA-N    		 Cc1cc(ccc1O)c2ccnc3cc(O)ccc23; Cc1cc(ccc
    1O)c2ccnc3c2ccc(c3)O    		 4-(3-methyl-4-oxidanyl-phenyl)quinolin-7-ol
    9700
    7VG
    CHEMBL4072121    		 2 C14 H12 B Cl O4 InChI=1S/C14H12BClO4/c16-
    14-7-11(15(19)20)4-3-10(1
    4)2-1-9-5-12(17)8-13(18)6
    -9/h1-8,17-20H/b2-1+;
    KRQCUYXETWACBK-OWOJBTEDSA-N    		 OB(O)c1ccc(/C=C/c2cc(O)cc(O)c2)c(Cl)c1;
    B(c1ccc(c(c1)Cl)/C=C/c2cc(cc(c2)O)O)(O)O
    ; OB(O)c1ccc(C=Cc2cc(O)cc(O)c2)c(Cl)c1;
    B(c1ccc(c(c1)Cl)C=Cc2cc(cc(c2)O)O)(O)O;
    c1(B(O)O)cc(c(cc1)[C@H]=[C@H]c2cc(cc(c2)
    O)O)Cl    		 {3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid
    9701
    7VH
    CHEMBL5176897    		 1 C31 H37 Cl2 N7 O3 S InChI=1S/C31H37Cl2N7O3S/c
    1-4-44(41,42)40-20-23(22-
    7-5-6-8-27(22)40)30-25(33
    )19-34-31(36-30)35-26-17-
    24(32)28(18-29(26)43-3)39
    -11-9-21(10-12-39)38-15-1
    3-37(2)14-16-38/h5-8,17-2
    1H,4,9-16H2,1-3H3,(H,34,3
    5,36);
    NEVDBLDTOAJSBN-UHFFFAOYSA-N    		 CCS(=O)(=O)n1cc(c2c1cccc2)c3c(cnc(n3)Nc4
    cc(c(cc4OC)N5CCC(CC5)N6CCN(CC6)C)Cl)Cl;
    CC[S](=O)(=O)n1cc(c2ccccc12)c3nc(Nc4cc(C
    l)c(cc4OC)N5CCC(CC5)N6CCN(C)CC6)ncc3Cl    		 5-chloranyl-N-[5-chloranyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine
    9702
    7VI    		 2 C26 H38 N4 O6 InChI=1S/C26H38N4O6/c1-16
    (2)22(30-26(35)36-15-18-6
    -4-3-5-7-18)25(34)29-21(1
    2-17-8-9-17)24(33)28-20(1
    4-31)13-19-10-11-27-23(19
    )32/h3-7,16-17,19-22,31H,
    8-15H2,1-2H3,(H,27,32)(H,
    28,33)(H,29,34)(H,30,35)/
    t19-,20-,21-,22-/m0/s1;
    OBXMCOOSINYKTR-CMOCDZPBSA-N    		 CC(C)C(C(=O)NC(CC1CC1)C(=O)NC(CC2CCNC2=O
    )CO)NC(=O)OCc3ccccc3; CC(C)[C@H](NC(=O)O
    Cc1ccccc1)C(=O)N[C@@H](CC2CC2)C(=O)N[C@H
    ](CO)C[C@@H]3CCNC3=O; CC(C)C(NC(=O)OCc1c
    cccc1)C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)
    CO; CC(C)[C@@H](C(=O)N[C@@H](CC1CC1)C(=O
    )N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3cc
    ccc3; CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[
    CH](CC2CC2)C(=O)N[CH](CO)C[CH]3CCNC3=O    		 N-[(benzyloxy)carbonyl]-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
    9703
    7VJ
    CHEMBL55866
    ZINC000017001909    		 2 C5 H7 N5 O2 InChI=1S/C5H7N5O2/c1-7-3-
    2(10-12)4(11)9-5(6)8-3/h1
    H3,(H4,6,7,8,9,11);
    ISOZZGJCVBHMSM-UHFFFAOYSA-N    		 CNC1=C(C(=O)NC(=N1)N)N=O; N(=O)C1=C(N=C(
    N)NC1=O)NC; CNC1=C(N=O)C(=O)NC(=N1)N    		 2-amino-6-(methylamino)-5-nitrosopyrimidin-4(3H)-one;
    6-METHYLAMINO-5-NITROSOISOCYTOSINE
    9704
    7VK
    ZINC000001433762    		 4 C28 H20 N2 O7 InChI=1S/C28H20N2O7/c31-2
    5(29-23-7-3-1-5-21(23)27(
    33)34)17-9-13-19(14-10-17
    )37-20-15-11-18(12-16-20)
    26(32)30-24-8-4-2-6-22(24
    )28(35)36/h1-16H,(H,29,31
    )(H,30,32)(H,33,34)(H,35,
    36);
    UIRNMCRFFYWCBB-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)O)NC(=O)c2ccc(cc2)Oc3ccc
    (cc3)C(=O)Nc4ccccc4C(=O)O; OC(=O)c1ccccc
    1NC(=O)c2ccc(Oc3ccc(cc3)C(=O)Nc4ccccc4C(
    O)=O)cc2    		 2-[[4-[4-[(2-carboxyphenyl)carbamoyl]phenoxy]phenyl]carbonylamino]benzoic acid
    9705
    7VL    		 4 C16 H12 Cl N O InChI=1S/C16H12ClNO/c1-10
    -8-11(2-5-16(10)19)13-6-7
    -18-15-9-12(17)3-4-14(13)
    15/h2-9,19H,1H3;
    VBXAMTUJCKJXCI-UHFFFAOYSA-N    		 Cc1cc(ccc1O)c2ccnc3cc(Cl)ccc23; Cc1cc(cc
    c1O)c2ccnc3c2ccc(c3)Cl    		 4-(7-chloranylquinolin-4-yl)-2-methyl-phenol
    9706
    7VM
    CHEMBL4559961
    ZINC000584905460    		 4 C28 H34 N4 O2 InChI=1S/C28H34N4O2/c1-29
    -15-18-32-16-12-23(13-17-
    32)27-19-22(11-14-30-27)2
    1-31(2)28(33)24-7-6-10-26
    (20-24)34-25-8-4-3-5-9-25
    /h3-11,14,19-20,23,29H,12
    -13,15-18,21H2,1-2H3;
    VUIITYLFSAXKIQ-UHFFFAOYSA-N    		 CNCCN1CCC(CC1)c2cc(ccn2)CN(C)C(=O)c3cccc
    (c3)Oc4ccccc4; CNCCN1CCC(CC1)c2cc(CN(C)C
    (=O)c3cccc(Oc4ccccc4)c3)ccn2; C1CN(CCC1c
    2nccc(c2)CN(C)C(c4cc(Oc3ccccc3)ccc4)=O)C
    CNC    		 N-methyl-N-[(2-{1-[2-(methylamino)ethyl]piperidin-4-yl}pyridin-4-yl)methyl]-3-phenoxybenzamide
    9707
    7VN    		 0 C8 H15 N O2 InChI=1S/C8H15NO2/c1-9-7(
    8(10)11)6-4-2-3-5-6/h6-7,
    9H,2-5H2,1H3,(H,10,11)/t7
    -/m0/s1;
    WPRPSYRCLINFTF-ZETCQYMHSA-N    		 CNC(C1CCCC1)C(=O)O; CN[C@@H](C1CCCC1)C(O
    )=O; CN[C@@H](C1CCCC1)C(=O)O; CN[CH](C1C
    CCC1)C(O)=O    		 (2S)-2-cyclopentyl-2-(methylamino)ethanoic acid
    9708
    7VO    		 8 C14 H23 N2 O7 P InChI=1S/C14H23N2O7P/c1-4
    -8(2)12(14(18)19)16-6-11-
    10(7-23-24(20,21)22)5-15-
    9(3)13(11)17/h5,8,12,16-1
    7H,4,6-7H2,1-3H3,(H,18,19
    )(H2,20,21,22)/t8-,12-/m0
    /s1;
    GZZDWFDWHXPWJK-UFBFGSQYSA-N    		 CCC(C)C(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O
    )O; CC[C@H](C)[C@H](NCc1c(O)c(C)ncc1CO[P
    ](O)(O)=O)C(O)=O; CC[C@H](C)[C@@H](C(=O)
    O)NCc1c(cnc(c1O)C)COP(=O)(O)O; CC[CH](C)
    [CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=
    O    		 (2S,3S)-3-methyl-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanoic acid
    9709
    7VP
    ZINC000004705523    		 1 C10 H10 N2 InChI=1S/C10H10N2/c1-8-7-
    11-10(12-8)9-5-3-2-4-6-9/
    h2-7H,1H3,(H,11,12);
    TYOXIFXYEIILLY-UHFFFAOYSA-N    		 Cc1c[nH]c(n1)c2ccccc2; Cc2cnc(c1ccccc1)n
    2    		 4-methyl-2-phenyl-1H-imidazole
    9710
    7VQ    		 2 C27 H36 N4 O7 InChI=1S/C27H36N4O7/c1-17
    (2)23(31-27(36)38-16-18-7
    -4-3-5-8-18)26(35)30-22(1
    4-21-9-6-12-37-21)25(34)2
    9-20(15-32)13-19-10-11-28
    -24(19)33/h3-9,12,17,19-2
    0,22-23,32H,10-11,13-16H2
    ,1-2H3,(H,28,33)(H,29,34)
    (H,30,35)(H,31,36)/t19-,2
    0-,22-,23-/m0/s1;
    HGSMCFBUHVKHTG-SQOUVECCSA-N    		 CC(C)C(C(=O)NC(Cc1ccco1)C(=O)NC(CC2CCNC2
    =O)CO)NC(=O)OCc3ccccc3; CC(C)[CH](NC(=O)
    OCc1ccccc1)C(=O)N[CH](Cc2occc2)C(=O)N[CH
    ](CO)C[CH]3CCNC3=O; CC(C)[C@H](NC(=O)OCc
    1ccccc1)C(=O)N[C@@H](Cc2occc2)C(=O)N[C@H
    ](CO)C[C@@H]3CCNC3=O; O=C1NCCC1CC(CO)NC(
    =O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)Cc1c
    cco1; CC(C)[C@@H](C(=O)N[C@@H](Cc1ccco1)
    C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OC
    c3ccccc3    		 N-[(benzyloxy)carbonyl]-L-valyl-3-furan-2-yl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
    9711
    7VR
    CHEMBL365461
    ZINC000028384742    		 1 C22 H28 N4 O3 InChI=1S/C22H28N4O3/c1-2-
    29-24-18-19-6-8-21(9-7-19
    )28-17-5-3-4-14-25-15-16-
    26(22(25)27)20-10-12-23-1
    3-11-20/h6-13,18H,2-5,14-
    17H2,1H3/b24-18+;
    TVKWRLSBRIRPDH-HKOYGPOVSA-N    		 CCO/N=C/c1ccc(cc1)OCCCCCN2CCN(C2=O)c3ccn
    cc3; CCO\N=C\c1ccc(OCCCCCN2CCN(C2=O)c3cc
    ncc3)cc1; CCON=Cc1ccc(OCCCCCN2CCN(C2=O)c
    3ccncc3)cc1; O=C2N(c1ccncc1)CCN2CCCCCOc3
    ccc(\C=N\OCC)cc3; CCON=Cc1ccc(cc1)OCCCCC
    N2CCN(C2=O)c3ccncc3    		 4-((5-(2-oxo-3-(pyridin-4-yl)imidazolidin-1-yl)pentyl)oxy)benzaldehyde O-ethyl oxime
    9712
    7VS
    ZINC000002564381    		 1 C9 H9 N3 InChI=1S/C9H9N3/c10-12-9-
    5-6-11-8-4-2-1-3-7(8)9/h1
    -6H,10H2,(H,11,12);
    MYGFXCLXHGITIQ-UHFFFAOYSA-N    		 c1ccc2c(c1)/C(=N/N)/C=CN2; NN=C1C=CNc2cc
    ccc12; N\N=C1\c2c(NC=C1)cccc2; N\N=C1/C=
    CNc2ccccc12; c1ccc2c(c1)C(=NN)C=CN2    		 (4E)-4-hydrazinylidene-1,4-dihydroquinoline
    9713
    7VT
    CHEMBL4876289    		 1 C17 H19 N3 O4 S InChI=1S/C17H19N3O4S/c1-1
    2-9-15(3-6-18-12)20-25(21
    ,22)16-10-14(11-19-17(16)
    23-2)13-4-7-24-8-5-13/h3-
    4,6,9-11H,5,7-8H2,1-2H3,(
    H,18,20);
    MQQOMKBMLHBDFG-UHFFFAOYSA-N    		 Cc1cc(ccn1)NS(=O)(=O)c2cc(cnc2OC)C3=CCOC
    C3; COc1ncc(cc1[S](=O)(=O)Nc2ccnc(C)c2)C
    3=CCOCC3    		 5-[3,6-dihydro-2H-pyran-4-yl]-2-methoxy-N-[2-methylpyridin-4-yl]pyridine-3-sulfonamide;
    5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-(2-methylpyridin-4-yl)pyridine-3-sulfonamide
    9714
    7VU    		 0 C12 H17 N O2 InChI=1S/C12H17NO2/c1-3-1
    3-11(12(14)15)8-10-6-4-9(
    2)5-7-10/h4-7,11,13H,3,8H
    2,1-2H3,(H,14,15)/t11-/m0
    /s1;
    AWWFDZMDQNOGTL-NSHDSACASA-N    		 CCN[CH](Cc1ccc(C)cc1)C(O)=O; CCNC(Cc1ccc
    (cc1)C)C(=O)O; CCN[C@@H](Cc1ccc(cc1)C)C(
    =O)O; CCN[C@@H](Cc1ccc(C)cc1)C(O)=O    		 (2S)-2-(ethylamino)-3-(4-methylphenyl)propanoic acid
    9715
    7VV
    ZINC000584905468    		 1 C18 H24 F N3 O InChI=1S/C18H24FN3O/c1-11
    (2)17-16-7-4-12(10-22(16)
    18(20)21-17)8-13-9-14(23-
    3)5-6-15(13)19/h5-6,9,11-
    12H,4,7-8,10H2,1-3H3,(H2,
    20,21)/t12-/m0/s1;
    XJHGXEWMRNPZQE-LBPRGKRZSA-N    		 COc1ccc(F)c(C[C@@H]2CCc3n(C2)c(N)nc3C(C)
    C)c1; CC(C)c1c2n(c(n1)N)CC(CC2)Cc3cc(ccc
    3F)OC; c3c(cc(CC2CCc1c(C(C)C)nc(n1C2)N)c
    (c3)F)OC; CC(C)c1c2n(c(n1)N)C[C@@H](CC2)
    Cc3cc(ccc3F)OC; COc1ccc(F)c(C[CH]2CCc3n(
    C2)c(N)nc3C(C)C)c1    		 (6S)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(propan-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine
    9716
    7VW    		 1 C30 H48 N4 O7 InChI=1S/C30H48N4O7/c1-19
    (41-30(5,6)7)24(34-28(39)
    40-18-20-11-9-8-10-12-20)
    27(38)33-23(16-29(2,3)4)2
    6(37)32-22(17-35)15-21-13
    -14-31-25(21)36/h8-12,19,
    21-24,35H,13-18H2,1-7H3,(
    H,31,36)(H,32,37)(H,33,38
    )(H,34,39)/t19-,21+,22+,2
    3+,24+/m1/s1;
    ZOTWBRVEQJNMNW-FFYZIMEISA-N    		 C[C@H]([C@@H](C(=O)N[C@@H](CC(C)(C)C)C(=
    O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2c
    cccc2)OC(C)(C)C; C[CH](OC(C)(C)C)[CH](NC
    (=O)OCc1ccccc1)C(=O)N[CH](CC(C)(C)C)C(=O
    )N[CH](CO)C[CH]2CCNC2=O; CC(C(C(=O)NC(CC
    (C)(C)C)C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2
    ccccc2)OC(C)(C)C; C[C@@H](OC(C)(C)C)[C@H
    ](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)
    C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O; CC(C)(
    C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)(
    C)C)C(=O)NC(CC1CCNC1=O)CO    		 N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
    9717
    7VX    		 2 C29 H44 O3 InChI=1S/C29H44O3/c1-18-1
    9-9-12-28(6)23(26(19,4)11
    -10-22(18)30)8-7-20-21-17
    -25(2,3)13-15-29(21,24(31
    )32)16-14-27(20,28)5/h7,1
    8-19,21,23H,8-17H2,1-6H3,
    (H,31,32)/t18-,19+,21-,23
    -,26-,27-,28+,29-/m1/s1;
    USBFNWRNJYBPQP-IQJSWQEESA-N    		 C[CH]1[CH]2CC[C]3(C)[CH](CC=C4[CH]5CC(C)
    (C)CC[C]5(CC[C]34C)C(O)=O)[C]2(C)CCC1=O;
    CC1C2CCC3(C(C2(CCC1=O)C)CC=C4C3(CCC5(C4
    CC(CC5)(C)C)C(=O)O)C)C; C[C@@H]1[C@@H]2C
    C[C@]3([C@@H]([C@@]2(CCC1=O)C)CC=C4[C@]3
    (CC[C@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C;
    C[C@@H]1[C@@H]2CC[C@@]3(C)[C@H](CC=C4[C@
    H]5CC(C)(C)CC[C@]5(CC[C@@]34C)C(O)=O)[C@
    ]2(C)CCC1=O    		 (4aR,6aR,6aS,6bS,8aS,9R,12aR,14bR)-2,2,6a,6b,9,12a-hexamethyl-10-oxidanylidene-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
    9718
    7VY
    ZINC000002555461    		 1 C13 H19 N O InChI=1S/C13H19NO/c1-15-1
    3-6-2-4-11(9-13)8-12-5-3-
    7-14-10-12/h2,4,6,9,12,14
    H,3,5,7-8,10H2,1H3/t12-/m
    1/s1;
    GQKSLDMVANTJRX-GFCCVEGCSA-N    		 COc1cccc(C[C@H]2CCCNC2)c1; c1ccc(cc1OC)C
    C2CNCCC2; COc1cccc(C[CH]2CCCNC2)c1; COc1
    cccc(c1)CC2CCCNC2; COc1cccc(c1)C[C@H]2CC
    CNC2    		 (3R)-3-[(3-methoxyphenyl)methyl]piperidine
    9719
    7VZ    		 10 C14 H18 Cl N O4 S2 InChI=1S/C14H18ClNO4S2/c1
    -20-14(17)10-7-13(22(16,1
    8)19)12(8-11(10)15)21-9-5
    -3-2-4-6-9/h7-9H,2-6H2,1H
    3,(H2,16,18,19);
    QYEZJVLETJURBN-UHFFFAOYSA-N    		 COC(=O)c1cc(c(cc1Cl)SC2CCCCC2)S(=O)(=O)N
    ; COC(=O)c1cc(c(SC2CCCCC2)cc1Cl)[S](N)(=
    O)=O    		 methyl 2-chloranyl-4-cyclohexylsulfanyl-5-sulfamoyl-benzoate
    9720
    7W0
    CHEMBL357979
    ZINC000001543776    		 1 C26 H22 N2 O5 InChI=1S/C26H22N2O5/c1-16
    -23(25(31)26(27)32)24-20(
    12-7-13-21(24)33-15-22(29
    )30)28(16)14-18-10-5-6-11
    -19(18)17-8-3-2-4-9-17/h2
    -13H,14-15H2,1H3,(H2,27,3
    2)(H,29,30);
    KFJOAXDOAYZVOY-UHFFFAOYSA-N    		 Cc1c(c2c(n1Cc3ccccc3c4ccccc4)cccc2OCC(=O
    )O)C(=O)C(=O)N; Cc1n(Cc2ccccc2c3ccccc3)c
    4cccc(OCC(O)=O)c4c1C(=O)C(N)=O    		 2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]indol-4-yl]oxyethanoic acid
    9721
    7W1
    CHEMBL4569418
    ZINC000006557114    		 1 C10 H10 N2 InChI=1S/C10H10N2/c1-7-6-
    12-9-5-3-2-4-8(9)10(7)11/
    h2-6H,1H3,(H2,11,12);
    LHHFYJQGCWEYNA-UHFFFAOYSA-N    		 c1(c(C)cnc2ccccc12)N; Cc1cnc2ccccc2c1N 3-methylquinolin-4-amine
    9722
    7W2    		 0 C11 H10 F5 N O2 InChI=1S/C11H10F5NO2/c12-
    6-3-5(1-2-8(17)10(18)19)4
    -7(13)9(6)11(14,15)16/h3-
    4,8H,1-2,17H2,(H,18,19)/t
    8-/m0/s1;
    IPKHUYODNKUTOQ-QMMMGPOBSA-N    		 N[C@@H](CCc1cc(F)c(c(F)c1)C(F)(F)F)C(O)=
    O; c1c(cc(c(c1F)C(F)(F)F)F)CC[C@@H](C(=O
    )O)N; N[CH](CCc1cc(F)c(c(F)c1)C(F)(F)F)C
    (O)=O; c1c(cc(c(c1F)C(F)(F)F)F)CCC(C(=O)
    O)N    		 (2S)-2-azanyl-4-[3,5-bis(fluoranyl)-4-(trifluoromethyl)phenyl]butanoic acid
    9723
    7W3    		 2 C21 H17 F3 N2 O5 InChI=1S/C21H17F3N2O5/c1-
    11-17(19(29)20(25)30)18-1
    4(7-4-8-15(18)31-10-16(27
    )28)26(11)9-12-5-2-3-6-13
    (12)21(22,23)24/h2-8H,9-1
    0H2,1H3,(H2,25,30)(H,27,2
    8);
    AKFUWCKNXCSWDQ-UHFFFAOYSA-N    		 Cc1c(c2c(n1Cc3ccccc3C(F)(F)F)cccc2OCC(=O
    )O)C(=O)C(=O)N; Cc1n(Cc2ccccc2C(F)(F)F)c
    3cccc(OCC(O)=O)c3c1C(=O)C(N)=O    		 2-[2-methyl-3-oxamoyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]oxyethanoic acid
    9724
    7W4
    ZINC000020357620    		 1 C8 H9 N3 InChI=1S/C8H9N3/c1-6-8(9)
    11-5-3-2-4-7(11)10-6/h2-5
    H,9H2,1H3;
    KTIGGQXUSNNTRK-UHFFFAOYSA-N    		 Cc1c(n2c(n1)cccc2)N; Cc1c(n2ccccc2n1)N;
    Cc1nc2ccccn2c1N    		 2-methylimidazo[1,2-a]pyridin-3-amine
    9725
    7W5    		 1 C28 H44 N4 O6 InChI=1S/C28H44N4O6/c1-27
    (2,3)15-21(24(35)30-20(16
    -33)14-19-12-13-29-23(19)
    34)31-25(36)22(28(4,5)6)3
    2-26(37)38-17-18-10-8-7-9
    -11-18/h7-11,19-22,33H,12
    -17H2,1-6H3,(H,29,34)(H,3
    0,35)(H,31,36)(H,32,37)/t
    19-,20-,21-,22+/m0/s1;
    BMXUTPCWTPHBMF-MYGLTJDJSA-N    		 CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1cc
    ccc1)C(C)(C)C)C(=O)N[C@H](CO)C[C@@H]2CCN
    C2=O; CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)N
    C(=O)C(C(C)(C)C)NC(=O)OCc2ccccc2; CC(C)(
    C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C
    O)NC(=O)[C@H](C(C)(C)C)NC(=O)OCc2ccccc2;
    CC(C)(C)C[CH](NC(=O)[CH](NC(=O)OCc1cccc
    c1)C(C)(C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O;
    CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(C
    )(C)C)C(=O)NC(CC1CCNC1=O)CO    		 N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
    9726
    7W6    		 1 C20 H17 Br N2 O5 InChI=1S/C20H17BrN2O5/c1-
    11-17(19(26)20(22)27)18-1
    4(6-3-7-15(18)28-10-16(24
    )25)23(11)9-12-4-2-5-13(2
    1)8-12/h2-8H,9-10H2,1H3,(
    H2,22,27)(H,24,25);
    ZWWWBZCFNLMLRT-UHFFFAOYSA-N    		 Cc1c(c2c(n1Cc3cccc(c3)Br)cccc2OCC(=O)O)C
    (=O)C(=O)N; Cc1n(Cc2cccc(Br)c2)c3cccc(OC
    C(O)=O)c3c1C(=O)C(N)=O    		 2-[1-[(3-bromophenyl)methyl]-2-methyl-3-oxamoyl-indol-4-yl]oxyethanoic acid
    9727
    7W7
    ZINC000584905400    		 2 C14 H19 N3 O2 InChI=1S/C14H19N3O2/c15-1
    4(16)17-6-2-3-10(8-17)7-1
    1-4-1-5-12-13(11)19-9-18-
    12/h1,4-5,10H,2-3,6-9H2,(
    H3,15,16)/t10-/m1/s1;
    LRVQENWFPVOJJS-SNVBAGLBSA-N    		 [H]/N=C(/N)\N1CCC[C@@H](C1)Cc2cccc3c2OCO
    3; NC(=N)N1CCC[CH](C1)Cc2cccc3OCOc23; c1
    cc(c2c(c1)OCO2)CC3CCCN(C3)C(=N)N; NC(=N)
    N1CCC[C@@H](C1)Cc2cccc3OCOc23; c2(CC1CN(
    CCC1)C(=N)\N)cccc3c2OCO3    		 (3R)-3-[(2H-1,3-benzodioxol-4-yl)methyl]piperidine-1-carboximidamide
    9728
    7W8
    CHEMBL5279025    		 1 C18 H17 F N4 InChI=1S/C18H17FN4/c1-23(
    2)10-11-3-6-16(19)14(7-11
    )12-4-5-13-15(9-20)18(21)
    22-17(13)8-12/h3-8,22H,10
    ,21H2,1-2H3;
    GRLWZOYXIMBFRU-UHFFFAOYSA-N    		 CN(C)Cc1ccc(c(c1)c2ccc3c(c2)[nH]c(c3C#N)
    N)F; CN(C)Cc1ccc(F)c(c1)c2ccc3c([nH]c(N)
    c3C#N)c2    		 2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indole-3-carbonitrile;
    2-Amino-6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1H-indole-3-carbonitrile
    9729
    7W9
    CHEMBL357804
    ZINC000001543781    		 1 C24 H20 N2 O5 InChI=1S/C24H20N2O5/c1-14
    -21(23(29)24(25)30)22-18(
    10-5-11-19(22)31-13-20(27
    )28)26(14)12-16-8-4-7-15-
    6-2-3-9-17(15)16/h2-11H,1
    2-13H2,1H3,(H2,25,30)(H,2
    7,28);
    OCZWKLXXLNWSDH-UHFFFAOYSA-N    		 Cc1c(c2c(n1Cc3cccc4c3cccc4)cccc2OCC(=O)O
    )C(=O)C(=O)N; Cc1n(Cc2cccc3ccccc23)c4ccc
    c(OCC(O)=O)c4c1C(=O)C(N)=O    		 2-[2-methyl-1-(naphthalen-1-ylmethyl)-3-oxamoyl-indol-4-yl]oxyethanoic acid
    9730
    7WA
    ZINC000000112552    		 2 C7 H7 N3 InChI=1S/C7H7N3/c8-5-2-1-
    3-6-7(5)10-4-9-6/h1-4H,8H
    2,(H,9,10);
    NZJKEQFPRPAEPO-UHFFFAOYSA-N    		 Nc1cccc2[nH]cnc12; c21c(cccc1N)ncn2; c1c
    c(c2c(c1)[nH]cn2)N    		 1H-benzimidazol-4-amine
    9731
    7WB
    ZINC000584905391    		 24 C11 H8 N2 S1 InChI=1S/C11H8N2S/c1-2-4-
    10-8(3-1)9(7-13-10)11-12-
    5-6-14-11/h1-7,12H/b11-9+;
    IUBODNCSFJZWGR-PKNBQFBNSA-N    		 c1ccc2c(c1)C(=C3NC=CS3)C=N2; N1C=CSC1=C2
    C=Nc3ccccc23; c1ccc2c(c1)/C(=C/3\NC=CS3)
    /C=N2; N\1C=CSC\1=C/2C=Nc3ccccc/23    		 (2Z)-2-indol-3-ylidene-3H-1,3-thiazole;
    Camalexin
    9732
    7WC    		 0 C7 H14 N2 O3 InChI=1S/C7H14N2O3/c1-8-5
    (4-6(10)11)7(12)9(2)3/h5,
    8H,4H2,1-3H3,(H,10,11)/t5
    -/m0/s1;
    WKRJPGKRIIJGQE-YFKPBYRVSA-N    		 CNC(CC(=O)O)C(=O)N(C)C; CN[C@@H](CC(O)=O
    )C(=O)N(C)C; CN[CH](CC(O)=O)C(=O)N(C)C;
    CN[C@@H](CC(=O)O)C(=O)N(C)C    		 (3S)-4-(dimethylamino)-3-(methylamino)-4-oxidanylidene-butanoic acid
    9733
    7WD
    ZINC000584905374    		 2 C15 H17 N3 O2 InChI=1S/C15H17N3O2/c16-1
    5-17-7-12-5-4-10(8-18(12)
    15)6-11-2-1-3-13-14(11)20
    -9-19-13/h1-3,7,10H,4-6,8
    -9H2,(H2,16,17)/t10-/m0/s
    1;
    GXMMFNNBTMLUSG-JTQLQIEISA-N    		 Nc1ncc2CC[CH](Cn12)Cc3cccc4OCOc34; Nc1nc
    c2CC[C@H](Cn12)Cc3cccc4OCOc34; c1cc(c2c(
    c1)OCO2)CC3CCc4cnc(n4C3)N; c1cc(c2c(c1)O
    CO2)C[C@@H]3CCc4cnc(n4C3)N; c14OCOc1c(CC
    3CCc2cnc(n2C3)N)ccc4    		 (6S)-6-[(2H-1,3-benzodioxol-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine
    9734
    7WE
    CHEMBL4870218    		 1 C14 H17 Cl N4 O InChI=1S/C14H17ClN4O/c1-1
    8(2)9-10-4-6-11(7-5-10)17
    -12-8-16-19(3)14(20)13(12
    )15/h4-8,17H,9H2,1-3H3;
    NERLHNQOXJXDPS-UHFFFAOYSA-N    		 CN1C(=O)C(=C(C=N1)Nc2ccc(cc2)CN(C)C)Cl;
    CN(C)Cc1ccc(NC2=C(Cl)C(=O)N(C)N=C2)cc1;
    CN1N=CC(Nc2ccc(CN(C)C)cc2)=C(Cl)C1=O    		 4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one
    9735
    7WF    		 1 C10 H22 N2 O8 S2 InChI=1S/C10H22N2O8S2/c13
    -9(7-21(15,16)17)5-11-1-2
    -12(4-3-11)6-10(14)8-22(1
    8,19)20/h9-10,13-14H,1-8H
    2,(H,15,16,17)(H,18,19,20
    )/t9-,10?/m1/s1;
    LVQFQZZGTZFUNF-YHMJZVADSA-N    		 C1CN(CCN1CC(CS(=O)(=O)O)O)CC(CS(=O)(=O)O
    )O; C1CN(CCN1C[C@H](CS(=O)(=O)O)O)CC(CS(
    =O)(=O)O)O; O[CH](CN1CCN(CC1)CC(O)C[S](O
    )(=O)=O)C[S](O)(=O)=O; O[C@H](CN1CCN(CC1
    )CC(O)C[S](O)(=O)=O)C[S](O)(=O)=O    		 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;
    POPSO
    9736
    7WG
    ZINC000042684308    		 1 C6 H9 N3 InChI=1S/C6H9N3/c7-6-8-3-
    5(9-6)4-1-2-4/h3-4H,1-2H2
    ,(H3,7,8,9);
    LHDVWRMWQJIACV-UHFFFAOYSA-N    		 c1nc(nc1C2CC2)N; c1c([nH]c(n1)N)C2CC2; N
    c1[nH]c(cn1)C2CC2    		 5-cyclopropyl-1H-imidazol-2-amine
    9737
    7WH
    CHEMBL3775380
    ZINC000263620509    		 2 C15 H14 N2 O5 InChI=1S/C15H14N2O5/c1-22
    -8-14(19)17-10-2-3-13(18)
    11(7-10)12-6-9(15(20)21)4
    -5-16-12/h2-7,18H,8H2,1H3
    ,(H,17,19)(H,20,21);
    HHHINYOXTBYXCI-UHFFFAOYSA-N    		 COCC(=O)Nc1ccc(c(c1)c2cc(ccn2)C(=O)O)O;
    COCC(=O)Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O    		 2-[5-(2-methoxyethanoylamino)-2-oxidanyl-phenyl]pyridine-4-carboxylic acid
    9738
    7WI
    ZINC000001603176    		 1 C10 H13 Cl N2 O2 InChI=1S/C10H13ClN2O2/c1-
    15-6-5-12-10(14)13-9-4-2-
    3-8(11)7-9/h2-4,7H,5-6H2,
    1H3,(H2,12,13,14);
    OCWOGWHGSTYVMJ-UHFFFAOYSA-N    		 Clc1cc(NC(=O)NCCOC)ccc1; COCCNC(=O)Nc1cc
    cc(Cl)c1; COCCNC(=O)Nc1cccc(c1)Cl    		 1-(3-chlorophenyl)-3-(2-methoxyethyl)urea
    9739
    7WJ
    ZINC000584905479    		 0 C20 H19 N5 O3 InChI=1S/C20H19N5O3/c21-1
    4(20(27)28)7-10-24-19(26)
    13-11-17(15-5-1-3-8-22-15
    )25-18(12-13)16-6-2-4-9-2
    3-16/h1-6,8-9,11-12,14H,7
    ,10,21H2,(H,24,26)(H,27,2
    8)/t14-/m0/s1;
    ZWXHAHZUODFFJB-AWEZNQCLSA-N    		 N[C@@H](CCNC(=O)c1cc(nc(c1)c2ccccn2)c3cc
    ccn3)C(O)=O; N[CH](CCNC(=O)c1cc(nc(c1)c2
    ccccn2)c3ccccn3)C(O)=O; C(=O)(O)C(CCNC(c
    2cc(c1ncccc1)nc(c2)c3ccccn3)=O)N; c1ccnc
    (c1)c2cc(cc(n2)c3ccccn3)C(=O)NCC[C@@H](C
    (=O)O)N; c1ccnc(c1)c2cc(cc(n2)c3ccccn3)C
    (=O)NCCC(C(=O)O)N    		 (2S)-2-amino-4-[([1~2~,2~2~:2~6~,3~2~-terpyridine]-2~4~-carbonyl)amino]butanoic acid
    9740
    7WK
    CHEMBL1370598
    ZINC000000035532    		 4 C16 H21 N O5 InChI=1S/C16H21NO5/c1-16(
    2,20)13(18)9-22-11-7-5-6-
    10-12(21-4)8-14(19)17(3)1
    5(10)11/h5-8,13,18,20H,9H
    2,1-4H3/t13-/m1/s1;
    IUPYLWAXGAJZQC-CYBMUJFWSA-N    		 CC(C)([C@@H](COc1cccc2c1N(C(=O)C=C2OC)C)
    O)O; COC1=CC(=O)N(C)c2c(OC[C@@H](O)C(C)(
    C)O)cccc12; COC1=CC(=O)N(C)c2c(OC[CH](O)
    C(C)(C)O)cccc12; CC(C)(C(COc1cccc2c1N(C(
    =O)C=C2OC)C)O)O    		 foliosidine ;
    4-methoxy-1-methyl-8-[(2~{R})-3-methyl-2,3-bis(oxidanyl)butoxy]quinolin-2-one
    9741
    7WL    		 1 C21 H18 F3 N O4 S3 InChI=1S/C21H18F3NO4S3/c1
    -2-29-17-9-8-15(21(22,23)
    24)12-14(17)13-31-18-10-1
    1-30-19(18)20(26)25-32(27
    ,28)16-6-4-3-5-7-16/h3-12
    H,2,13H2,1H3,(H,25,26);
    AKXBLDKCMACKRY-UHFFFAOYSA-N    		 CCOc1ccc(cc1CSc2ccsc2C(=O)NS(=O)(=O)c3cc
    ccc3)C(F)(F)F; CCOc1ccc(cc1CSc2ccsc2C(=O
    )N[S](=O)(=O)c3ccccc3)C(F)(F)F    		 3-{[2-Ethoxy-5-(trifluoromethyl)benzyl]sulfanyl}-N-(phenylsulfonyl)thiophene-2-carboxamide
    9742
    7WN
    CHEMBL4848082    		 1 C14 H15 Cl N4 O InChI=1S/C14H15ClN4O/c1-1
    9-14(20)13(15)12(8-17-19)
    18-11-3-2-9-4-5-16-7-10(9
    )6-11/h2-3,6,8,16,18H,4-5
    ,7H2,1H3;
    VZQFJJGIJFKMFN-UHFFFAOYSA-N    		 CN1N=CC(Nc2cc3CNCCc3cc2)=C(Cl)C1=O; CN1C
    (=O)C(=C(C=N1)Nc2ccc3c(c2)CNCC3)Cl; CN1N
    =CC(=C(Cl)C1=O)Nc2ccc3CCNCc3c2    		 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one
    9743
    7WO
    CHEMBL3265255
    ZINC000000157162    		 3 C11 H8 O2 InChI=1S/C11H8O2/c12-7-10
    -9-4-2-1-3-8(9)5-6-11(10)
    13/h1-7,13H;
    NTCCNERMXRIPTR-UHFFFAOYSA-N    		 c1ccc2c(c1)ccc(c2C=O)O; c2ccc1c(C=O)c(cc
    c1c2)O; Oc1ccc2ccccc2c1C=O    		 2-hydroxynaphthalene-1-carbaldehyde
    9744
    7WP    		 2 C7 H6 N6 O InChI=1S/C7H6N6O/c8-5-4-6
    (13-7(9)12-5)10-1-3(2-14)
    11-4/h1-2H,(H4,8,9,10,12,
    13);
    QBSIXCBKOMWSBZ-UHFFFAOYSA-N    		 Nc1nc(N)c2nc(C=O)cnc2n1; c12nc(C=O)cnc1n
    c(N)nc2N; c1c(nc2c(nc(nc2n1)N)N)C=O    		 2,4-diaminopteridine-6-carbaldehyde
    9745
    7WQ
    CHEMBL3660371
    ZINC000001656240    		 2 C8 H8 O3 InChI=1S/C8H8O3/c1-11-7-2
    -3-8(10)6(4-7)5-9/h2-5,10
    H,1H3;
    FZHSPPYCNDYIKD-UHFFFAOYSA-N    		 COc1ccc(O)c(C=O)c1; COc1cc(c(cc1)O)C=O;
    COc1ccc(c(c1)C=O)O    		 2-hydroxy-5-methoxybenzaldehyde
    9746
    7WR
    CHEMBL5283256
    ZINC000000895819    		 3 C8 H8 O5 InChI=1S/C8H8O5/c1-13-6-3
    -4(8(11)12)2-5(9)7(6)10/h
    2-3,9-10H,1H3,(H,11,12);
    KWCCUYSXAYTNKA-UHFFFAOYSA-N    		 COc1cc(cc(c1O)O)C(=O)O; COc1cc(cc(O)c1O)
    C(O)=O    		 3-methoxy-4,5-bis(oxidanyl)benzoic acid
    9747
    7WT
    CHEMBL1050
    ZINC000013589951    		 3 C23 H34 O5 InChI=1S/C23H34O5/c24-18(
    13-12-17-8-4-3-5-9-17)14-
    15-20-19(21(25)16-22(20)2
    6)10-6-1-2-7-11-23(27)28/
    h1,3-6,8-9,18-22,24-26H,2
    ,7,10-16H2,(H,27,28)/b6-1
    -/t18-,19+,20+,21-,22+/m0
    /s1;
    HNPFPERDNWXAGS-NFVOFSAMSA-N    		 O[CH](CC[CH]1[CH](O)C[CH](O)[CH]1CC=CCCC
    C(O)=O)CCc2ccccc2; O[C@H](CC[C@H]1[C@H](
    O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O)CCc2cc
    ccc2; c1ccc(cc1)CC[C@@H](CC[C@H]2[C@@H](
    C[C@@H]([C@@H]2C/C=C\CCCC(=O)O)O)O)O; c1
    ccc(cc1)CCC(CCC2C(CC(C2CC=CCCCC(=O)O)O)O
    )O    		 Z-7-[(1R,2R,3R,5S)-3,5-bis(oxidanyl)-2-[(3R)-3-oxidanyl-5-phenyl-pentyl]cyclopentyl]hept-5-enoic acid;
    7-[3,5-Dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid
    9748
    7WU    		 4 C26 H34 O8 InChI=1S/C26H34O8/c1-12-1
    1-13-23(4)10-9-14(27)22(2
    ,3)16(23)15(28)18(29)25(1
    3,6)17-19(30)34-26(7,21(3
    2)33-8)20(31)24(12,17)5/h
    11,13,16-18,29H,9-10H2,1-
    8H3/t13-,16+,17-,18+,23-,
    24+,25-,26-/m0/s1;
    MLBMGTVSKMSTNI-MVORVNTJSA-N    		 CC1=CC2C3(CCC(=O)C(C3C(=O)C(C2(C4C1(C(=O
    )C(OC4=O)(C)C(=O)OC)C)C)O)(C)C)C; CC1=C[
    C@H]2[C@@]3(CCC(=O)C([C@H]3C(=O)[C@H]([C
    @@]2([C@@H]4[C@@]1(C(=O)[C@@](OC4=O)(C)C
    (=O)OC)C)C)O)(C)C)C; COC(=O)[C]1(C)OC(=O
    )[CH]2[C]3(C)[CH](O)C(=O)[CH]4C(C)(C)C(=
    O)CC[C]4(C)[CH]3C=C(C)[C]2(C)C1=O; COC(=
    O)[C@@]1(C)OC(=O)[C@@H]2[C@@]3(C)[C@H](O
    )C(=O)[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@
    H]3C=C(C)[C@@]2(C)C1=O    		 methyl (2S,4aR,4bS,5S,6aS,10aS,10bS,12aS)-2,4b,7,7,10a,12,12a-heptamethyl-5-oxidanyl-1,4,6,8-tetrakis(oxidanylidene)-4a,5,6a,9,10,10b-hexahydronaphtho[1,2-h]isochromene-2-carboxylate
    9749
    7WV
    CHEMBL115950
    ZINC000000164706    		 6 C7 H5 Br O2 InChI=1S/C7H5BrO2/c8-6-4-
    2-1-3-5(6)7(9)10/h1-4H,(H
    ,9,10);
    XRXMNWGCKISMOH-UHFFFAOYSA-N    		 OC(=O)c1ccccc1Br; c1ccc(c(c1)C(=O)O)Br;
    c1ccc(c(c1)C(O)=O)Br    		 2-bromobenzoic acid
    9750
    7WX    		 2 C26 H34 O8 InChI=1S/C26H34O8/c1-12-1
    1-13-22(4)10-9-14(27)21(2
    ,3)16(22)15(28)17(29)24(1
    3,6)26(20(32)34-8)19(31)2
    5(7,33)18(30)23(12,26)5/h
    11,13,16-17,29,33H,9-10H2
    ,1-8H3/t13-,16+,17+,22-,2
    3-,24+,25-,26-/m0/s1;
    FVEJPVCDDWKJQD-ZNSZEARDSA-N    		 CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3C(=O)[C
    @H]([C@@]2([C@]4([C@@]1(C(=O)[C@](C4=O)(
    C)O)C)C(=O)OC)C)O)(C)C)C; CC1=CC2C3(CCC(
    =O)C(C3C(=O)C(C2(C4(C1(C(=O)C(C4=O)(C)O)
    C)C(=O)OC)C)O)(C)C)C; COC(=O)[C]12C(=O)[
    C](C)(O)C(=O)[C]1(C)C(=C[CH]3[C]4(C)CCC(
    =O)C(C)(C)[CH]4C(=O)[CH](O)[C]23C)C; COC
    (=O)[C@@]12C(=O)[C@@](C)(O)C(=O)[C@]1(C)
    C(=C[C@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4C(
    =O)[C@@H](O)[C@]23C)C    		 methyl (5S,7S,8S,9S,10S,13R,14R,16S)-4,4,8,10,12,13,16-heptamethyl-7,16-bis(oxidanyl)-3,6,15,17-tetrakis(oxidanylidene)-2,5,7,9-tetrahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
    9751
    7WY
    CHEMBL4168815    		 1 C22 H19 Cl N6 InChI=1S/C22H19ClN6/c1-14
    -22-19-8-2-15(16-3-9-21(2
    4)25-13-16)12-20(19)28(10
    -11-29(22)27-26-14)18-6-4
    -17(23)5-7-18/h2-9,12-13H
    ,10-11H2,1H3,(H2,24,25);
    PUTQASIWNBKTDJ-UHFFFAOYSA-N    		 Cc1c-2n(nn1)CCN(c3c2ccc(c3)c4ccc(nc4)N)c
    5ccc(cc5)Cl; Cc1nnn2CCN(c3ccc(Cl)cc3)c4c
    c(ccc4c12)c5ccc(N)nc5; c42c(c1c(C)nnn1CC
    N2c3ccc(cc3)Cl)ccc(c4)c5ccc(nc5)N    		 5-[7-(4-chlorophenyl)-1-methyl-6,7-dihydro-5H-[1,2,3]triazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine
    9752
    7WZ
    CHEMBL4866748    		 1 C12 H13 Cl N4 O InChI=1S/C12H13ClN4O/c1-1
    7-12(18)11(13)10(7-15-17)
    16-9-4-2-8(6-14)3-5-9/h2-
    5,7,16H,6,14H2,1H3;
    QKQSWFRGHKVLDP-UHFFFAOYSA-N    		 CN1N=CC(=C(Cl)C1=O)Nc2ccc(CN)cc2; CN1C(=
    O)C(=C(C=N1)Nc2ccc(cc2)CN)Cl; CN1N=CC(Nc
    2ccc(CN)cc2)=C(Cl)C1=O    		 5-[4-(aminomethyl)anilino]-4-chloro-2-methylpyridazin-3(2H)-one
    9753
    7X0    		 6 C26 H36 O9 InChI=1S/C26H36O9/c1-12-1
    1-13-23(4)10-9-14(27)22(2
    ,3)16(23)15(28)18(29)25(1
    3,6)17(19(30)31)24(12,5)2
    0(32)26(7,34)21(33)35-8/h
    11,13,16-18,29,34H,9-10H2
    ,1-8H3,(H,30,31)/t13-,16+
    ,17-,18+,23-,24+,25-,26-/
    m0/s1;
    LIOASRYHIAHNQJ-MVORVNTJSA-N    		 COC(=O)[C@@](C)(O)C(=O)[C@@]1(C)[C@H](C(
    O)=O)[C@@]2(C)[C@H](O)C(=O)[C@@H]3C(C)(C
    )C(=O)CC[C@@]3(C)[C@@H]2C=C1C; COC(=O)[C
    ](C)(O)C(=O)[C]1(C)[CH](C(O)=O)[C]2(C)[C
    H](O)C(=O)[CH]3C(C)(C)C(=O)CC[C]3(C)[CH]
    2C=C1C; CC1=CC2C3(CCC(=O)C(C3C(=O)C(C2(C
    (C1(C)C(=O)C(C)(C(=O)OC)O)C(=O)O)C)O)(C)
    C)C; CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3C(
    =O)[C@H]([C@@]2([C@H]([C@]1(C)C(=O)[C@@]
    (C)(C(=O)OC)O)C(=O)O)C)O)(C)C)C
    9754
    7X1
    CHEMBL169186
    DB07249
    ZINC000003938356    		 1 C24 H27 Cl N4 O4 InChI=1S/C24H27ClN4O4/c1-
    30-20-12-16-18(13-21(20)3
    1-11-5-10-29-8-3-2-4-9-29
    )26-14-27-24(16)28-22-17(
    25)6-7-19-23(22)33-15-32-
    19/h6-7,12-14H,2-5,8-11,1
    5H2,1H3,(H,26,27,28);
    QHIMVPIOWKYPSO-UHFFFAOYSA-N    		 COc1cc2c(cc1OCCCN3CCCCC3)ncnc2Nc4c(ccc5c
    4OCO5)Cl; Clc1ccc5OCOc5c1Nc4ncnc3c4cc(OC
    )c(OCCCN2CCCCC2)c3; COc1cc2c(Nc3c(Cl)ccc
    4OCOc34)ncnc2cc1OCCCN5CCCCC5    		 N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
    9755
    7X2
    CHEMBL256725
    DB07250
    ZINC000016052641    		 1 C20 H19 Cl N4 O5 InChI=1S/C20H19ClN4O5/c1-
    26-14-8-11(9-15(27-2)18(1
    4)28-3)23-20-22-7-6-16(25
    -20)24-17-12(21)4-5-13-19
    (17)30-10-29-13/h4-9H,10H
    2,1-3H3,(H2,22,23,24,25);
    HMKLUOPMOJOUDZ-UHFFFAOYSA-N    		 COc1cc(cc(c1OC)OC)Nc2nccc(n2)Nc3c(ccc4c3
    OCO4)Cl; Clc1ccc4OCOc4c1Nc2nc(ncc2)Nc3cc
    (OC)c(OC)c(OC)c3; COc1cc(Nc2nccc(Nc3c(Cl
    )ccc4OCOc34)n2)cc(OC)c1OC    		 N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5- TRIMETHOXYPHENYL)PYRIMIDINE-2,4-DIAMINE
    9756
    7X3
    CHEMBL403673
    DB07251
    ZINC000016052640    		 1 C19 H20 Cl N5 O4 InChI=1S/C19H20ClN5O4/c1-
    26-14-6-5-11(7-13(14)20)2
    3-18-21-10-22-19(25-18)24
    -12-8-15(27-2)17(29-4)16(
    9-12)28-3/h5-10H,1-4H3,(H
    2,21,22,23,24,25);
    ZVWFECUPYCFYBL-UHFFFAOYSA-N    		 Clc3cc(Nc1ncnc(n1)Nc2cc(OC)c(OC)c(OC)c2)
    ccc3OC; COc1ccc(cc1Cl)Nc2ncnc(n2)Nc3cc(c
    (c(c3)OC)OC)OC; COc1ccc(Nc2ncnc(Nc3cc(OC
    )c(OC)c(OC)c3)n2)cc1Cl    		 N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE
    9757
    7X4
    CHEMBL257553
    DB07252
    ZINC000029043180    		 1 C17 H14 Cl N5 O4 S InChI=1S/C17H14ClN5O4S/c1
    8-12-4-5-13-16(27-9-26-13
    )15(12)22-14-6-7-20-17(23
    -14)21-10-2-1-3-11(8-10)2
    8(19,24)25/h1-8H,9H2,(H2,
    19,24,25)(H2,20,21,22,23);
    TZHCXOMEOHEZDX-UHFFFAOYSA-N    		 O=S(=O)(N)c1cccc(c1)Nc2nccc(n2)Nc3c(Cl)c
    cc4OCOc34; c1cc(cc(c1)S(=O)(=O)N)Nc2nccc
    (n2)Nc3c(ccc4c3OCO4)Cl; N[S](=O)(=O)c1cc
    cc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1    		 3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide
    9758
    7X5
    CHEMBL445162
    DB07253
    ZINC000029043084    		 1 C18 H15 Cl N4 O4 S InChI=1S/C18H15ClN4O4S/c1
    -28(24,25)12-4-2-3-11(9-1
    2)21-18-20-8-7-15(23-18)2
    2-16-13(19)5-6-14-17(16)2
    7-10-26-14/h2-9H,10H2,1H3
    ,(H2,20,21,22,23);
    QTFCKBFCXDAZIU-UHFFFAOYSA-N    		 O=S(=O)(c1cccc(c1)Nc2nccc(n2)Nc3c(Cl)ccc
    4OCOc34)C; CS(=O)(=O)c1cccc(c1)Nc2nccc(n
    2)Nc3c(ccc4c3OCO4)Cl; C[S](=O)(=O)c1cccc
    (Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1    		 N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
    9759
    7X6
    CHEMBL496574
    DB07254
    ZINC000034285198    		 1 C18 H16 Cl N5 O4 S InChI=1S/C18H16ClN5O4S/c1
    -29(25,26)24-12-4-2-3-11(
    9-12)21-18-20-8-7-15(23-1
    8)22-16-13(19)5-6-14-17(1
    6)28-10-27-14/h2-9,24H,10
    H2,1H3,(H2,20,21,22,23);
    KQGTYXRWSIBDOZ-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1cccc(c1)Nc2nccc(n2)Nc3c(ccc
    4c3OCO4)Cl; C[S](=O)(=O)Nc1cccc(Nc2nccc(
    Nc3c(Cl)ccc4OCOc34)n2)c1; O=S(=O)(Nc1ccc
    c(c1)Nc2nccc(n2)Nc3c(Cl)ccc4OCOc34)C    		 N-[3-[[4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL]AMINO]PHENYL]METHANESULFONAMIDE
    9760
    7X7
    CHEMBL255874
    DB07255
    ZINC000029042996    		 1 C21 H20 Cl N5 O3 InChI=1S/C21H20ClN5O3/c22
    -16-4-5-17-20(30-13-29-17
    )19(16)25-18-6-7-23-21(26
    -18)24-14-2-1-3-15(12-14)
    27-8-10-28-11-9-27/h1-7,1
    2H,8-11,13H2,(H2,23,24,25
    ,26);
    PNEWIQAEGKQNCE-UHFFFAOYSA-N    		 c1cc(cc(c1)N2CCOCC2)Nc3nccc(n3)Nc4c(ccc5
    c4OCO5)Cl; Clc2ccc1OCOc1c2Nc3nc(ncc3)Nc5
    cc(N4CCOCC4)ccc5; Clc1ccc2OCOc2c1Nc3ccnc
    (Nc4cccc(c4)N5CCOCC5)n3    		 N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLPHENYL)PYRIMIDINE-2,4-DIAMINE
    9761
    7X8
    CHEMBL500724
    DB07256
    ZINC000034285196    		 1 C18 H14 Cl N5 O3 InChI=1S/C18H14ClN5O3/c19
    -12-4-5-13-16(27-9-26-13)
    15(12)23-14-6-7-21-18(24-
    14)22-11-3-1-2-10(8-11)17
    (20)25/h1-8H,9H2,(H2,20,2
    5)(H2,21,22,23,24);
    ZVQZIVCQLFGXFZ-UHFFFAOYSA-N    		 c1cc(cc(c1)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl
    )C(=O)N; O=C(N)c1cc(ccc1)Nc2nccc(n2)Nc3c
    (Cl)ccc4OCOc34; NC(=O)c1cccc(Nc2nccc(Nc3
    c(Cl)ccc4OCOc34)n2)c1    		 3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL}AMINO)BENZAMIDE
    9762
    7X9
    CHEMBL1572972
    ZINC000000156820    		 6 C14 H12 F N O3 InChI=1S/C14H12FNO3/c1-7-
    2-3-8-4-9(15)5-10-12(8)16
    (7)6-11(13(10)17)14(18)19
    /h4-7H,2-3H2,1H3,(H,18,19
    )/t7-/m1/s1;
    DPSPPJIUMHPXMA-SSDOTTSWSA-N    		 C[C@@H]1CCc2cc(cc3c2N1C=C(C3=O)C(=O)O)F;
    C[C@@H]1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)
    =O; CC1CCc2cc(cc3c2N1C=C(C3=O)C(=O)O)F;
    C[CH]1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O    		 (12~{R})-7-fluoranyl-12-methyl-4-oxidanylidene-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
    9763
    7XA    		 2 C7 H16 N2 O2 InChI=1S/C7H16N2O2/c8-6-4
    -2-1-3-5-7(10)9-11/h11H,1
    -6,8H2,(H,9,10);
    ZNRIHNWROBMJQJ-UHFFFAOYSA-N    		 ONC(CCCCCCN)=O; C(CCCN)CCC(=O)NO; NCCCCC
    CC(=O)NO    		 7-amino-N-hydroxyheptanamide
    9764
    7XB
    CHEMBL5200025    		 2 C21 H18 F5 N5 O4 InChI=1S/C21H18F5N5O4/c1-
    10-5-12(35-18(25)26)3-4-1
    5(10)28-19-29-20(33)31(9-
    16(32)27-2)21(34)30(19)8-
    11-6-13(22)17(24)14(23)7-
    11/h3-7,18H,8-9H2,1-2H3,(
    H,27,32)(H,28,29,33);
    JHDIUUFGPILEJO-UHFFFAOYSA-N    		 CNC(=O)CN1C(=O)N=C(Nc2ccc(OC(F)F)cc2C)N(
    Cc3cc(F)c(F)c(F)c3)C1=O; Cc1cc(ccc1NC2=N
    C(=O)N(C(=O)N2Cc3cc(c(c(c3)F)F)F)CC(=O)N
    C)OC(F)F    		 2-[4-[[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]amino]-2,6-bis(oxidanylidene)-3-[[3,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazin-1-yl]-N-methyl-ethanamide
    9765
    7XC
    ZINC000006512393    		 0 C10 H14 N4 O2 InChI=1S/C10H14N4O2/c11-8
    (9(15)16)5-6-1-3-7(4-2-6)
    14-10(12)13/h1-4,8H,5,11H
    2,(H,15,16)(H4,12,13,14)/
    t8-/m1/s1;
    FYMNTAQFDTZISY-MRVPVSSYSA-N    		 N[C@H](Cc1ccc(NC(N)=N)cc1)C(O)=O; [H]/N=
    C(\N)/Nc1ccc(cc1)C[C@H](C(=O)O)N; c1cc(c
    cc1CC(C(=O)O)N)NC(=N)N; N[CH](Cc1ccc(NC(
    N)=N)cc1)C(O)=O    		 (2R)-2-azanyl-3-(4-carbamimidamidophenyl)propanoic acid
    9766
    7XD
    ZINC000014956607    		 1 C27 H22 N4 O2 InChI=1S/C27H22N4O2/c32-2
    6-22(10-5-11-23(26)25-15-
    20-17-28-13-12-24(20)31-2
    5)19-7-4-6-18(14-19)16-29
    -27(33)30-21-8-2-1-3-9-21
    /h1-15,17,31-32H,16H2,(H2
    ,29,30,33);
    MYWMHTLQFNYXPC-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)NCc2cccc(c2)c3cccc(c3O)c
    4cc5cnccc5[nH]4; Oc1c(cccc1c2cccc(CNC(=O
    )Nc3ccccc3)c2)c4[nH]c5ccncc5c4    		 1-[[3-[2-oxidanyl-3-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-phenyl-urea
    9767
    7XE
    CHEMBL4850516    		 1 C14 H15 Cl N4 O InChI=1S/C14H15ClN4O/c1-1
    9-14(20)13(15)12(8-17-19)
    18-11-3-2-10-7-16-5-4-9(1
    0)6-11/h2-3,6,8,16,18H,4-
    5,7H2,1H3;
    QFMNJCUEVHZUMC-UHFFFAOYSA-N    		 CN1N=CC(=C(Cl)C1=O)Nc2ccc3CNCCc3c2; CN1C
    (=O)C(=C(C=N1)Nc2ccc3c(c2)CCNC3)Cl; CN1N
    =CC(Nc2cc3CCNCc3cc2)=C(Cl)C1=O    		 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one
    9768
    7XF    		 6 C12 H19 N2 O7 P S InChI=1S/C12H19N2O7PS/c1-
    7-11(15)9(5-14-10(2-3-23)
    12(16)17)8(4-13-7)6-21-22
    (18,19)20/h4,10,14-15,23H
    ,2-3,5-6H2,1H3,(H,16,17)(
    H2,18,19,20)/t10-/m0/s1;
    PXCMMZUTCUCUSM-JTQLQIEISA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCS)C(O)
    =O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H
    ](CCS)C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O
    )CNC(CCS)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)
    c(CN[CH](CCS)C(O)=O)c1O    		 (2~{S})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-sulfanyl-butanoic acid
    9769
    7XG
    CHEMBL4068192    		 1 C25 H30 F N5 O InChI=1S/C25H30FN5O/c1-17
    -5-4-6-23(26)21(17)13-30-
    14-22(24(15-30)29(2)3)19-
    9-7-18(8-10-19)20-11-28-3
    1(12-20)16-25(27)32/h4-12
    ,22,24H,13-16H2,1-3H3,(H2
    ,27,32)/t22-,24+/m1/s1;
    BHCIUNLNTMWBGM-VWNXMTODSA-N    		 Cc1cccc(c1CN2CC(C(C2)N(C)C)c3ccc(cc3)c4c
    nn(c4)CC(=O)N)F; Cc1cccc(c1CN2C[C@@H]([C
    @H](C2)N(C)C)c3ccc(cc3)c4cnn(c4)CC(=O)N)
    F; CN(C)[C@H]1CN(C[C@@H]1c2ccc(cc2)c3cnn
    (CC(N)=O)c3)Cc4c(C)cccc4F; c4cc(C)c(CN3C
    C(c1ccc(cc1)c2cnn(c2)CC(N)=O)C(C3)N(C)C)
    c(c4)F; CN(C)[CH]1CN(C[CH]1c2ccc(cc2)c3c
    nn(CC(N)=O)c3)Cc4c(C)cccc4F    		 2-[4-(4-{(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl}phenyl)-1H-pyrazol-1-yl]acetamide
    9770
    7XH
    CHEMBL4167702    		 1 C29 H37 F N6 O4 S InChI=1S/C29H37FN6O4S/c1-
    21(2)35-10-8-34(9-11-35)2
    0-22-4-5-25(26(30)16-22)2
    7-17-23(6-7-31-27)33-41(3
    7,38)28-18-24(19-32-29(28
    )39-3)36-12-14-40-15-13-3
    6/h4-7,16-19,21H,8-15,20H
    2,1-3H3,(H,31,33);
    ODQVPYNCHSLNGV-UHFFFAOYSA-N    		 COc1ncc(cc1[S](=O)(=O)Nc2ccnc(c2)c3ccc(C
    N4CCN(CC4)C(C)C)cc3F)N5CCOCC5; CC(C)N1CC
    N(CC1)Cc2ccc(c(c2)F)c3cc(ccn3)NS(=O)(=O)
    c4cc(cnc4OC)N5CCOCC5    		 ~{N}-[2-[2-fluoranyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-yl]-2-methoxy-5-morpholin-4-yl-pyridine-3-sulfonamide
    9771
    7XI    		 1 C14 H12 Cl F2 N5 O InChI=1S/C14H12ClF2N5O/c1
    5-14-20-12(18)11-13(21-14
    )22(7-19-11)5-8-2-1-3-9(4
    -8)23-6-10(16)17/h1-4,7,1
    0H,5-6H2,(H2,18,20,21);
    SGWRECBGDPUACK-UHFFFAOYSA-N    		 Nc1nc(Cl)nc2n(Cc3cccc(OCC(F)F)c3)cnc12;
    c1cc(cc(c1)OCC(F)F)Cn2cnc3c2nc(nc3N)Cl    		 2-chloro-9-(3-(2,2-difluoroethoxy)benzyl)-9H-purin-6-amine
    9772
    7XJ    		 1 C17 H16 N4 O InChI=1S/C17H16N4O/c18-16
    -15-7-6-14(10-13(15)8-9-1
    9-16)21-17(22)20-11-12-4-
    2-1-3-5-12/h1-10H,11H2,(H
    2,18,19)(H2,20,21,22);
    HFHRTXJNMUTIEE-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)Nc2ccc3c(c2)ccnc3N; Nc1
    nccc2cc(NC(=O)NCc3ccccc3)ccc12    		 1-(1-azanylisoquinolin-6-yl)-3-(phenylmethyl)urea
    9773
    7XK    		 2 C27 H40 N4 O6 InChI=1S/C27H40N4O6/c1-27
    (2,3)14-21(24(34)29-20(15
    -32)13-19-11-12-28-23(19)
    33)30-25(35)22(18-9-10-18
    )31-26(36)37-16-17-7-5-4-
    6-8-17/h4-8,18-22,32H,9-1
    6H2,1-3H3,(H,28,33)(H,29,
    34)(H,30,35)(H,31,36)/t19
    -,20-,21-,22-/m0/s1;
    CGQZXXIEHUKDIH-CMOCDZPBSA-N    		 CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)C
    (C2CC2)NC(=O)OCc3ccccc3; CC(C)(C)C[C@H](
    NC(=O)[C@@H](NC(=O)OCc1ccccc1)C2CC2)C(=O
    )N[C@H](CO)C[C@@H]3CCNC3=O; CC(C)(C)C[CH
    ](NC(=O)[CH](NC(=O)OCc1ccccc1)C2CC2)C(=O
    )N[CH](CO)C[CH]3CCNC3=O; O=C(OCc1ccccc1)
    NC(C1CC1)C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CC
    NC1=O)CO; CC(C)(C)C[C@@H](C(=O)N[C@@H](C
    [C@@H]1CCNC1=O)CO)NC(=O)[C@H](C2CC2)NC(=
    O)OCc3ccccc3    		 N~2~-[(2S)-2-{[(benzyloxy)carbonyl]amino}-2-cyclopropylacetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
    9774
    7XL    		 1 C11 H19 N3 O11 P2 InChI=1S/C11H19N3O11P2/c1
    2-7-1-2-14(11(18)13-7)10-
    9(17)8(16)6(24-10)5-23-27
    (21,22)25-26(19,20)4-3-15
    /h1-2,6,8-10,15-17H,3-5H2
    ,(H,19,20)(H,21,22)(H2,12
    ,13,18)/t6-,8-,9-,10-/m1/
    s1;
    ODFOOQGQRDVSPW-PEBGCTIMSA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP
    (=O)(CCO)O)O)O; NC1=NC(=O)N(C=C1)[C@@H]2
    O[C@H](CO[P](O)(=O)O[P](O)(=O)CCO)[C@@H]
    (O)[C@H]2O; NC1=NC(=O)N(C=C1)[CH]2O[CH](
    CO[P](O)(=O)O[P](O)(=O)CCO)[CH](O)[CH]2O
    ; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([
    C@H](O2)COP(=O)(O)OP(=O)(CCO)O)O)O    		 [[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-(2-hydroxyethyl)phosphinic acid
    9775
    7XM    		 1 C9 H9 N3 InChI=1S/C9H9N3/c10-7-1-2
    -8-6(5-7)3-4-12-9(8)11/h1
    -5H,10H2,(H2,11,12);
    FTEJISMJEPMEAC-UHFFFAOYSA-N    		 Nc1ccc2c(ccnc2N)c1; c1cc2c(ccnc2N)cc1N isoquinoline-1,6-diamine
    9776
    7XN
    CHEMBL4872328    		 1 C26 H33 N5 O4 S InChI=1S/C26H33N5O4S/c1-2
    0(2)31-11-9-30(10-12-31)8
    -4-5-21-15-24(19-27-17-21
    )29-36(32,33)25-16-23(18-
    28-26(25)34-3)22-6-13-35-
    14-7-22/h6,15-20,29H,7-14
    H2,1-3H3;
    WSRDHUWKQAFXNI-UHFFFAOYSA-N    		 CC(C)N1CCN(CC1)CC#Cc2cc(cnc2)NS(=O)(=O)c
    3cc(cnc3OC)C4=CCOCC4; COc1ncc(cc1[S](=O)
    (=O)Nc2cncc(c2)C#CCN3CCN(CC3)C(C)C)C4=CC
    OCC4    		 5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-[5-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]pyridin-3-yl]pyridine-3-sulfonamide
    9777
    7XO
    CHEMBL2178351
    ZINC000072318553    		 4 C25 H30 N8 InChI=1S/C25H30N8/c1-18(2
    )33-23-22(29-25(33)28-19-
    7-5-4-6-8-19)17-26-24(30-
    23)27-20-9-11-21(12-10-20
    )32-15-13-31(3)14-16-32/h
    4-12,17-18H,13-16H2,1-3H3
    ,(H,28,29)(H,26,27,30);
    BJQHKZQCLPRNHN-UHFFFAOYSA-N    		 CC(C)n1c2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C
    )nc1Nc5ccccc5; CC(C)n1c(Nc2ccccc2)nc3cnc
    (Nc4ccc(cc4)N5CCN(C)CC5)nc13    		 N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-9-propan-2-yl-purine-2,8-diamine
    9778
    7XP    		 1 C17 H34 N4 O10 InChI=1S/C17H34N4O10/c18-
    4-1-5(19)15(31-17-12(26)8
    (20)6(23)3-28-17)13(27)14
    (4)30-16-9(21)11(25)10(24
    )7(2-22)29-16/h4-17,22-27
    H,1-3,18-21H2/t4-,5+,6+,7
    +,8-,9+,10+,11+,12+,13-,1
    4+,15-,16+,17+/m0/s1;
    RSLPMOUJEPMGIJ-FHNUIXEPSA-N    		 N[CH]1C[CH](N)[CH](O[CH]2OC[CH](O)[CH](N
    )[CH]2O)[CH](O)[CH]1O[CH]3O[CH](CO)[CH](
    O)[CH](O)[CH]3N; C3(C(O)C(N)C(OC2C(C(OC1
    C(O)C(C(CO1)O)N)C(CC2N)N)O)OC3CO)O; C1[C
    @@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]
    2[C@@H]([C@H]([C@@H](CO2)O)N)O)O)O[C@@H]
    3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)N
    ; N[C@H]1C[C@@H](N)[C@H](O[C@H]2OC[C@@H]
    (O)[C@H](N)[C@H]2O)[C@@H](O)[C@@H]1O[C@H
    ]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N; C1
    C(C(C(C(C1N)OC2C(C(C(CO2)O)N)O)O)OC3C(C(
    C(C(O3)CO)O)O)N)N    		 (1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-xylopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
    9779
    7XQ
    CHEMBL4638533    		 12 C12 H16 F N5 O3 InChI=1S/C12H16FN5O3/c13-
    6-5(1-2-19)9(20)10(21)8(6
    )18-4-17-7-11(14)15-3-16-
    12(7)18/h3-6,8-10,19-21H,
    1-2H2,(H2,14,15,16)/t5-,6
    +,8+,9+,10-/m0/s1;
    BHBYBYPYUGVDDF-LUTUWXHWSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(C3F)CCO)O)O)N;
    c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([
    C@H]([C@H]3F)CCO)O)O)N; Nc1ncnc2n(cnc12)
    [C@H]3[C@H](O)[C@H](O)[C@@H](CCO)[C@H]3F
    ; Nc1ncnc2n(cnc12)[CH]3[CH](O)[CH](O)[CH
    ](CCO)[CH]3F    		 (1R,2S,3S,4R,5R)-3-(6-aminopurin-9-yl)-4-fluoranyl-5-(2-hydroxyethyl)cyclopentane-1,2-diol
    9780
    7XR
    CHEMBL2178352
    ZINC000095580356    		 3 C27 H32 N8 InChI=1S/C27H32N8/c1-33-1
    5-17-34(18-16-33)22-13-11
    -21(12-14-22)29-26-28-19-
    24-25(32-26)35(23-9-5-6-1
    0-23)27(31-24)30-20-7-3-2
    -4-8-20/h2-4,7-8,11-14,19
    ,23H,5-6,9-10,15-18H2,1H3
    ,(H,30,31)(H,28,29,32);
    QPOURHROVVCOHC-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)n(c(n4)
    Nc5ccccc5)C6CCCC6; CN1CCN(CC1)c2ccc(Nc3n
    cc4nc(Nc5ccccc5)n(C6CCCC6)c4n3)cc2    		 9-cyclopentyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine
    9781
    7XS
    CHEMBL4095252    		 4 C20 H25 N5 O2 InChI=1S/C20H25N5O2/c1-13
    (2)9-17-18-19(24(3)23-17)
    21-12-22-20(18)25-10-16(1
    1-25)27-15-7-5-14(26-4)6-
    8-15/h5-8,12-13,16H,9-11H
    2,1-4H3;
    DGEVGQKNMPFAGC-UHFFFAOYSA-N    		 N2(CC(Oc1ccc(OC)cc1)C2)c4ncnc3c4c(CC(C)C
    )nn3C; CC(C)Cc1c2c(ncnc2N3CC(C3)Oc4ccc(c
    c4)OC)n(n1)C; COc1ccc(OC2CN(C2)c3ncnc4n(
    C)nc(CC(C)C)c34)cc1    		 4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine
    9782
    7XT    		 1 C28 H44 N4 O6 InChI=1S/C28H44N4O6/c1-18
    (2)28(6,32-26(37)38-17-19
    -10-8-7-9-11-19)25(36)31-
    22(15-27(3,4)5)24(35)30-2
    1(16-33)14-20-12-13-29-23
    (20)34/h7-11,18,20-22,33H
    ,12-17H2,1-6H3,(H,29,34)(
    H,30,35)(H,31,36)(H,32,37
    )/t20-,21-,22-,28-/m0/s1;
    OSUADHICZNMIND-STFWXSJUSA-N    		 CC(C)[C@@](C)(C(=O)N[C@@H](CC(C)(C)C)C(=
    O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2c
    cccc2; CC(C)[C@](C)(NC(=O)OCc1ccccc1)C(=
    O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](CO)C[C@@
    H]2CCNC2=O; CC(C)[C](C)(NC(=O)OCc1ccccc1
    )C(=O)N[CH](CC(C)(C)C)C(=O)N[CH](CO)C[CH
    ]2CCNC2=O; CC(C)C(C)(NC(=O)OCc1ccccc1)C(
    =O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO; C
    C(C)C(C)(C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CC
    NC1=O)CO)NC(=O)OCc2ccccc2    		 N-[(benzyloxy)carbonyl]-3-methyl-L-isovalyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
    9783
    7XU
    CHEMBL2178353
    ZINC000095573972    		 5 C28 H34 N8 InChI=1S/C28H34N8/c1-34-1
    6-18-35(19-17-34)23-14-12
    -22(13-15-23)30-27-29-20-
    25-26(33-27)36(24-10-6-3-
    7-11-24)28(32-25)31-21-8-
    4-2-5-9-21/h2,4-5,8-9,12-
    15,20,24H,3,6-7,10-11,16-
    19H2,1H3,(H,31,32)(H,29,3
    0,33);
    AHHAKQCKRCKTEH-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)n(c(n4)
    Nc5ccccc5)C6CCCCC6; CN1CCN(CC1)c2ccc(Nc3
    ncc4nc(Nc5ccccc5)n(C6CCCCC6)c4n3)cc2    		 9-cyclohexyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine
    9784
    7XV
    CHEMBL4074798    		 4 C18 H22 N4 O2 InChI=1S/C18H22N4O2/c1-13
    (2)10-16-20-21-17-11-19-1
    2-18(22(16)17)24-9-8-14-6
    -4-5-7-15(14)23-3/h4-7,11
    -13H,8-10H2,1-3H3;
    VHLGQXDYVLGVOI-UHFFFAOYSA-N    		 CC(C)Cc1nnc2n1c(cnc2)OCCc3ccccc3OC; n12c
    (cncc1nnc2CC(C)C)OCCc3ccccc3OC; COc1cccc
    c1CCOc2cncc3nnc(CC(C)C)n23    		 5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine
    9785
    7XW
    CHEMBL4469876    		 1 C17 H18 N2 O4 S InChI=1S/C17H18N2O4S/c1-2
    2-17-16(19-24(20,21)15-5-
    3-2-4-6-15)11-14(12-18-17
    )13-7-9-23-10-8-13/h2-7,1
    1-12,19H,8-10H2,1H3;
    OZEVUWLUKNYTLV-UHFFFAOYSA-N    		 COc1c(cc(cn1)C2=CCOCC2)NS(=O)(=O)c3ccccc
    3; COc1ncc(cc1N[S](=O)(=O)c2ccccc2)C3=CC
    OCC3    		 N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-pyridin-3-yl]benzenesulfonamide;
    N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxypyridin-3-yl]benzenesulfonamide
    9786
    7XX
    CHEMBL4092292
    ZINC000001391031    		 7 C13 H10 Cl2 N2 O2 InChI=1S/C13H10Cl2N2O2/c1
    -17-6-7(5-10(17)13(16)19)
    12(18)8-3-2-4-9(14)11(8)1
    5/h2-6H,1H3,(H2,16,19);
    FMLVUFPKCOWTII-UHFFFAOYSA-N    		 Cn1cc(cc1C(N)=O)C(=O)c2cccc(Cl)c2Cl; Cn1
    cc(cc1C(=O)N)C(=O)c2cccc(c2Cl)Cl    		 4-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-pyrrole-2-carboxamide
    9787
    7XY
    CHEMBL1230587
    ZINC000016052337    		 4 C29 H27 Cl N2 O5 S2 InChI=1S/C29H27ClN2O5S2/c
    30-24-13-7-8-21(18-24)19-
    32(28(33)29(34)35)20-25-1
    4-15-27(38-25)39(36,37)31
    -17-16-26(22-9-3-1-4-10-2
    2)23-11-5-2-6-12-23/h1-15
    ,18,26,31H,16-17,19-20H2,
    (H,34,35);
    VTJWHBBWMSLPBI-UHFFFAOYSA-N    		 OC(=O)C(=O)N(Cc1sc(cc1)[S](=O)(=O)NCCC(c
    2ccccc2)c3ccccc3)Cc4cccc(Cl)c4; c1ccc(cc
    1)C(CCNS(=O)(=O)c2ccc(s2)CN(Cc3cccc(c3)C
    l)C(=O)C(=O)O)c4ccccc4; O=S(=O)(c1sc(cc1
    )CN(C(=O)C(=O)O)Cc2cccc(Cl)c2)NCCC(c3ccc
    cc3)c4ccccc4    		 {(3-CHLOROBENZYL)[(5-{[(3,3-DIPHENYLPROPYL)AMINO]SULFONYL}-2-THIENYL)METHYL]AMINO}(OXO)ACETIC ACID
    9788
    7XZ
    ZINC000002104681    		 1 C18 H19 N O8 InChI=1S/C18H19NO8/c1-10-
    12-4-3-11(26-2)7-14(12)27
    -18(25)13(10)5-6-15(20)19
    (8-16(21)22)9-17(23)24/h3
    -4,7H,5-6,8-9H2,1-2H3,(H,
    21,22)(H,23,24);
    RMQTZPUNTDZXLX-UHFFFAOYSA-N    		 COc1ccc2C(=C(CCC(=O)N(CC(O)=O)CC(O)=O)C(
    =O)Oc2c1)C; CC1=C(C(=O)Oc2c1ccc(c2)OC)CC
    C(=O)N(CC(=O)O)CC(=O)O    		 2-[2-hydroxy-2-oxoethyl-[3-(7-methoxy-4-methyl-2-oxidanylidene-chromen-3-yl)propanoyl]amino]ethanoic acid;
    ZINC2104681
    9789
    7Y0
    CHEMBL4070458    		 4 C28 H22 Cl4 N4 O4 InChI=1S/C28H22Cl4N4O4/c1
    -35-13-15(25(37)17-5-3-7-
    19(29)23(17)31)11-21(35)2
    7(39)33-9-10-34-28(40)22-
    12-16(14-36(22)2)26(38)18
    -6-4-8-20(30)24(18)32/h3-
    8,11-14H,9-10H2,1-2H3,(H,
    33,39)(H,34,40);
    JORSMLRHZLRFBN-UHFFFAOYSA-N    		 Cn1cc(cc1C(=O)NCCNC(=O)c2cc(cn2C)C(=O)c3
    cccc(Cl)c3Cl)C(=O)c4cccc(Cl)c4Cl; Cn1cc(
    cc1C(=O)NCCNC(=O)c2cc(cn2C)C(=O)c3cccc(c
    3Cl)Cl)C(=O)c4cccc(c4Cl)Cl    		 4-[2,3-bis(chloranyl)phenyl]carbonyl-N-[2-[[4-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-pyrrol-2-yl]carbonylamino]ethyl]-1-methyl-pyrrole-2-carboxamide
    9790
    7Y1
    CHEMBL4085594    		 4 C20 H22 N6 O InChI=1S/C20H22N6O/c1-4-1
    0-27-18-13-21-12-17-23-24
    -20(26(17)18)16-11-22-25(
    3)19(16)15-8-6-14(5-2)7-9
    -15/h6-9,11-13H,4-5,10H2,
    1-3H3;
    YAJLDHWTJDUIRD-UHFFFAOYSA-N    		 n12c(nnc1cncc2OCCC)c3cnn(C)c3c4ccc(cc4)C
    C; CCCOc1cncc2n1c(nn2)c3cnn(c3c4ccc(cc4)
    CC)C; CCCOc1cncc2nnc(n12)c3cnn(C)c3c4ccc
    (CC)cc4    		 3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propoxy[1,2,4]triazolo[4,3-a]pyrazine
    9791
    7Y2    		 1 C26 H40 N4 O6 InChI=1S/C26H40N4O6/c1-25
    (2,3)14-20(22(33)28-19(15
    -31)13-18-11-12-27-21(18)
    32)29-23(34)26(4,5)30-24(
    35)36-16-17-9-7-6-8-10-17
    /h6-10,18-20,31H,11-16H2,
    1-5H3,(H,27,32)(H,28,33)(
    H,29,34)(H,30,35)/t18-,19
    -,20-/m0/s1;
    IGYKFNIEXCKNFT-UFYCRDLUSA-N    		 O=C(OCc1ccccc1)NC(C)(C)C(=O)NC(CC(C)(C)C
    )C(=O)NC(CC1CCNC1=O)CO; CC(C)(C)C[CH](NC
    (=O)C(C)(C)NC(=O)OCc1ccccc1)C(=O)N[CH](C
    O)C[CH]2CCNC2=O; CC(C)(C)C[C@@H](C(=O)N[
    C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)C(C)(C)NC
    (=O)OCc2ccccc2; CC(C)(C)C[C@H](NC(=O)C(C
    )(C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@
    @H]2CCNC2=O; CC(C)(C)CC(C(=O)NC(CC1CCNC1
    =O)CO)NC(=O)C(C)(C)NC(=O)OCc2ccccc2    		 N-[(benzyloxy)carbonyl]-2-methyl-L-alanyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
    9792
    7Y3
    CHEMBL1605637    		 5 C7 H5 Br N2 O2 S2 InChI=1S/C7H5BrN2O2S2/c8-
    6-2-3-7(13-6)14(11,12)10-
    5-1-4-9-10/h1-5H;
    MLRBBGFHILYDBK-UHFFFAOYSA-N    		 c1cnn(c1)S(=O)(=O)c2ccc(s2)Br; Brc1sc(cc
    1)[S](=O)(=O)n2cccn2    		 1-(5-bromanylthiophen-2-yl)sulfonylpyrazole
    9793
    7Y4
    CHEMBL3676182
    ZINC000169706070    		 3 C24 H30 N8 InChI=1S/C24H30N8/c1-6-16
    -7-9-17(10-8-16)22-19(13-
    27-30(22)4)21-20-23(31(5)
    28-21)25-15-26-24(20)32-1
    2-11-18(14-32)29(2)3/h7-1
    0,13,15,18H,6,11-12,14H2,
    1-5H3/t18-/m1/s1;
    CRNMQZGODAGJNN-GOSISDBHSA-N    		 CCc1ccc(cc1)c2c(cnn2C)c3c4c(ncnc4N5CC[C@
    H](C5)N(C)C)n(n3)C; CCc1ccc(cc1)c2n(C)nc
    c2c3nn(C)c4ncnc(N5CC[CH](C5)N(C)C)c34; C
    Cc1ccc(cc1)c2c(cnn2C)c3c4c(ncnc4N5CCC(C5
    )N(C)C)n(n3)C; CCc1ccc(cc1)c2n(C)ncc2c3n
    n(C)c4ncnc(N5CC[C@H](C5)N(C)C)c34; c1c(c
    cc(c1)c2c(cnn2C)c3c4c(n(C)n3)ncnc4N5CCC(
    C5)N(C)C)CC    		 (3R)-1-{3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpyrrolidin-3-amine
    9794
    7Y5
    CHEMBL4297589
    DB15163    		 1 C28 H39 N6 O8 P InChI=1S/C28H39N6O8P/c1-3
    -4-16-42-28(37)33-14-12-3
    2(13-15-33)27(36)23(19-43
    (38,39)40)30-26(35)22-17-
    24(34-11-10-21(18-34)41-2
    )31-25(29-22)20-8-6-5-7-9
    -20/h5-9,17,21,23H,3-4,10
    -16,18-19H2,1-2H3,(H,30,3
    5)(H2,38,39,40)/t21-,23-/
    m0/s1;
    FYXHWMQPCJOJCH-GMAHTHKFSA-N    		 CCCCOC(=O)N1CCN(CC1)C(=O)[CH](C[P](O)(O)
    =O)NC(=O)c2cc(nc(n2)c3ccccc3)N4CC[CH](C4
    )OC; CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CP(=
    O)(O)O)NC(=O)c2cc(nc(n2)c3ccccc3)N4CC[C@
    @H](C4)OC; CCCCOC(=O)N1CCN(CC1)C(=O)[C@H
    ](C[P](O)(O)=O)NC(=O)c2cc(nc(n2)c3ccccc3
    )N4CC[C@@H](C4)OC; CCCCOC(=O)N1CCN(CC1)C
    (=O)C(CP(=O)(O)O)NC(=O)c2cc(nc(n2)c3cccc
    c3)N4CCC(C4)OC    		 Selatogrel;
    [(2~{R})-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3~{S})-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidin-4-yl]carbonylamino]-3-oxidanylidene-propyl]phosphonic acid;
    [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidin-4-yl]carbonylamino]-3-oxidanylidene-propyl]phosphonic acid;
    4-((R)-2-((6-((S)-3-Methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl)amino)-3-phosphonopropionyl)piperazine-1-carboxylic acid butyl ester
    9795
    7Y6
    ZINC000263620724    		 3 C21 H24 Cl N3 O3 InChI=1S/C21H24ClN3O3/c1-
    27-17-4-2-3-14(11-17)12-2
    0(23)25-21(26)18-6-5-15(2
    2)13-19(18)28-16-7-9-24-1
    0-8-16/h2-6,11,13,16,24H,
    7-10,12H2,1H3,(H2,23,25,2
    6);
    LWKDHLRBDHZTMF-UHFFFAOYSA-N    		 [H]/N=C(\Cc1cccc(c1)OC)/NC(=O)c2ccc(cc2O
    C3CCNCC3)Cl; COc1cccc(CC(=N)NC(=O)c2ccc(
    Cl)cc2OC3CCNCC3)c1; Clc3cc(OC1CCNCC1)c(C
    (=O)NC(=[N@H])Cc2cccc(OC)c2)cc3; COc1ccc
    c(c1)CC(=N)NC(=O)c2ccc(cc2OC3CCNCC3)Cl    		 4-chloranyl-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide
    9796
    7Y7    		 1 C26 H21 N7 O4 InChI=1S/C26H21N7O4/c34-2
    3-20-12-18(9-10-22(20)28-
    15-29-23)31-24(35)21-14-3
    0-33(25(21)36)19-8-4-5-16
    (11-19)13-27-26(37)32-17-
    6-2-1-3-7-17/h1-12,14-15,
    36H,13H2,(H,31,35)(H2,27,
    32,37)(H,28,29,34);
    TVWGVVMNUMHISA-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)C(
    =O)Nc4ccc5c(c4)C(=O)NC=N5)O; Oc1n(ncc1C(
    =O)Nc2ccc3N=CNC(=O)c3c2)c4cccc(CNC(=O)Nc
    5ccccc5)c4    		 5-hydroxy-N-(4-oxo-3H-quinazolin-6-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide
    9797
    7Y9
    ZINC000002003436    		 1 C30 H30 N2 O3 InChI=1S/C30H30N2O3/c1-30
    (2,24-8-12-26(33)13-9-24)
    25-10-16-28(17-11-25)35-2
    0-22-5-3-4-21(18-22)19-34
    -27-14-6-23(7-15-27)29(31
    )32/h3-18,33H,19-20H2,1-2
    H3,(H3,31,32);
    MBLJFKQACMILLC-UHFFFAOYSA-N    		 [H]/N=C(\c1ccc(cc1)OCc2cccc(c2)COc3ccc(c
    c3)C(C)(C)c4ccc(cc4)O)/N; CC(C)(c1ccc(cc
    1)O)c2ccc(cc2)OCc3cccc(c3)COc4ccc(cc4)C(
    =N)N; CC(C)(c1ccc(O)cc1)c2ccc(OCc3cccc(C
    Oc4ccc(cc4)C(N)=N)c3)cc2    		 4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
    9798
    7YA    		 1 C20 H19 N5 O3 InChI=1S/C20H19N5O3/c1-12
    (26)19(27)22-9-13-3-2-4-1
    5(7-13)25-20(28)16(11-23-
    25)18-8-14-10-21-6-5-17(1
    4)24-18/h2-8,10-12,24,26,
    28H,9H2,1H3,(H,22,27)/t12
    -/m0/s1;
    DDFTUZONFSKIPC-LBPRGKRZSA-N    		 C[C@@H](C(=O)NCc1cccc(c1)n2c(c(cn2)c3cc4
    cnccc4[nH]3)O)O; C[C@H](O)C(=O)NCc1cccc(
    c1)n2ncc(c2O)c3[nH]c4ccncc4c3; CC(C(=O)N
    Cc1cccc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)
    O; C[CH](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3
    [nH]c4ccncc4c3    		 (2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide
    9799
    7YB    		 1 C28 H40 N4 O6 InChI=1S/C28H40N4O6/c33-1
    7-22(16-21-11-14-29-24(21
    )34)30-25(35)23(15-19-7-3
    -1-4-8-19)31-26(36)28(12-
    13-28)32-27(37)38-18-20-9
    -5-2-6-10-20/h2,5-6,9-10,
    19,21-23,33H,1,3-4,7-8,11
    -18H2,(H,29,34)(H,30,35)(
    H,31,36)(H,32,37)/t21-,22
    -,23-/m0/s1;
    PNFAFEUIIJFEIL-VABKMULXSA-N    		 c1ccc(cc1)COC(=O)NC2(CC2)C(=O)N[C@@H](CC
    3CCCCC3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO;
    c1ccc(cc1)COC(=O)NC2(CC2)C(=O)NC(CC3CCC
    CC3)C(=O)NC(CC4CCNC4=O)CO; OC[CH](C[CH]1
    CCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)C3(CC
    3)NC(=O)OCc4ccccc4; O=C(OCc1ccccc1)NC1(C
    C1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)
    CO; OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](
    CC2CCCCC2)NC(=O)C3(CC3)NC(=O)OCc4ccccc4    		 benzyl (1-{[(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamoyl}cyclopropyl)carbamate
    9800
    7YC
    CHEMBL4435048    		 1 C14 H13 N3 O6 InChI=1S/C14H13N3O6/c15-7
    -10(14(20)16-2-1-3-23-8-1
    6)4-9-5-11(17(21)22)13(19
    )12(18)6-9/h4-6,18-19H,1-
    3,8H2/b10-4+;
    YQUZHVFIMWTUKR-ONNFQVAWSA-N    		 c1c(cc(c(c1[N+](=O)[O-])O)O)C=C(C#N)C(=O
    )N2CCCOC2; c1c(cc(c(c1[N+](=O)[O-])O)O)/
    C=C(\C#N)/C(=O)N2CCCOC2; Oc1cc(\C=C(/C#N
    )C(=O)N2CCCOC2)cc(c1O)[N+]([O-])=O; Oc1c
    c(C=C(C#N)C(=O)N2CCCOC2)cc(c1O)[N+]([O-]
    )=O    		 (E)-3-[3-nitro-4,5-bis(oxidanyl)phenyl]-2-(1,3-oxazinan-3-ylcarbonyl)prop-2-enenitrile
    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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