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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    26801 H45
    CHEMBL3128245
    ZINC000098208985    		 2 C25 H25 N5 S2 InChI=1S/C25H25N5S2/c26-2
    4(22-9-3-13-31-22)29-20-7
    -1-5-18(15-20)11-12-28-17
    -19-6-2-8-21(16-19)30-25(
    27)23-10-4-14-32-23/h1-10
    ,13-16,28H,11-12,17H2,(H2
    ,26,29)(H2,27,30);
    XOPUOZGTJJXXTH-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=N)c2cccs2)CCNCc3cccc(c3)N
    C(=N)c4cccs4; N=C(Nc1cccc(CCNCc2cccc(NC(
    =N)c3sccc3)c2)c1)c4sccc4; s1cccc1C(=[N@H
    ])Nc2cccc(c2)CCNCc3cc(ccc3)NC(=[N@H])c4s
    ccc4; [H]/N=C(\c1cccs1)/Nc2cccc(c2)CCNCc
    3cccc(c3)N/C(=N\[H])/c4cccs4    		 N-(3-{2-[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
    26802 H46
    CHEMBL1823578
    ZINC000043207267    		 1 C34 H36 F N5 O2 InChI=1S/C34H36FN5O2/c1-3
    -38(4-2)34(42)32(25-11-6-
    5-7-12-25)40-21-19-39(20-
    22-40)31-17-16-27(23-30(3
    1)35)37-33(41)29-15-9-8-1
    4-28(29)26-13-10-18-36-24
    -26/h5-18,23-24,32H,3-4,1
    9-22H2,1-2H3,(H,37,41)/t3
    2-/m0/s1;
    OVUNRYUVDVWTTE-YTTGMZPUSA-N    		 CCN(CC)C(=O)[C@H](c1ccccc1)N2CCN(CC2)c3c
    cc(cc3F)NC(=O)c4ccccc4c5cccnc5; CCN(CC)C
    (=O)C(c1ccccc1)N2CCN(CC2)c3ccc(cc3F)NC(=
    O)c4ccccc4c5cccnc5; CCN(CC)C(=O)[CH](N1C
    CN(CC1)c2ccc(NC(=O)c3ccccc3c4cccnc4)cc2F
    )c5ccccc5; CCN(CC)C(=O)[C@@H](N1CCN(CC1)
    c2ccc(NC(=O)c3ccccc3c4cccnc4)cc2F)c5cccc
    c5    		 ~{N}-[4-[4-[(1~{S})-2-(diethylamino)-2-oxidanylidene-1-phenyl-ethyl]piperazin-1-yl]-3-fluoranyl-phenyl]-2-pyridin-3-yl-benzamide
    26803 H47 1 C12 H12 N2 O3 InChI=1S/C12H12N2O3/c1-16
    -10-4-2-3-9(7-10)8-12(15)
    13-11-5-6-17-14-11/h2-7H,
    8H2,1H3,(H,13,14,15);
    LFZVRGLOBRIGDU-UHFFFAOYSA-N    		 N(C(Cc1cccc(OC)c1)=O)c2ccon2; COc1cccc(C
    C(=O)Nc2ccon2)c1; COc1cccc(c1)CC(=O)Nc2c
    con2    		 2-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)acetamide
    26804 H48
    CHEMBL2392656
    ZINC000000057029    		 3 C14 H14 O2 InChI=1S/C14H14O2/c1-10(1
    1-2-6-13(15)7-3-11)12-4-8
    -14(16)9-5-12/h2-10,15-16
    H,1H3;
    HCNHNBLSNVSJTJ-UHFFFAOYSA-N    		 CC(c1ccc(cc1)O)c2ccc(cc2)O; CC(c1ccc(O)c
    c1)c2ccc(O)cc2    		 4-[1-(4-hydroxyphenyl)ethyl]phenol
    26805 H49
    ZINC000223077829    		 1 C17 H22 N4 S InChI=1S/C17H22N4S/c18-17
    (16-7-3-9-22-16)21-14-5-1
    -4-13(10-14)11-19-12-15-6
    -2-8-20-15/h1,3-5,7,9-10,
    15,19-20H,2,6,8,11-12H2,(
    H2,18,21)/t15-/m0/s1;
    MRTCFHYZEYSLIF-HNNXBMFYSA-N    		 c1cc(cc(c1)NC(=N)c2cccs2)CNCC3CCCN3; N=C
    (Nc1cccc(CNC[CH]2CCCN2)c1)c3sccc3; c1cc(
    cc(c1)NC(=N)c2cccs2)CNC[C@@H]3CCCN3; N=C
    (Nc1cccc(CNC[C@@H]2CCCN2)c1)c3sccc3    		 (S)-N-(3-(((Pyrrolidin-2-ylmethyl)amino)methyl)phenyl)thiophene-2-carboximidamide
    26806 H4A 1 C15 H20 N2 O InChI=1S/C15H20N2O/c18-14
    -7-12(10-4-2-1-3-5-10)13-
    6-11-8-16-9-15(11,14)17-1
    3/h1-5,11-14,16-18H,6-9H2
    /t11-,12-,13-,14-,15+/m1/
    s1;
    WNBPFOXFPIFLPO-RYPNDVFKSA-N    		 c1ccc(cc1)C2CC(C34CNCC3CC2N4)O; N1CC3C4(
    C1)C(O)CC(c2ccccc2)C(C3)N4; c1ccc(cc1)[C
    @H]2C[C@H]([C@]34CNC[C@H]3C[C@H]2N4)O; O
    [C@@H]1C[C@@H]([C@H]2C[C@@H]3CNC[C@@]13N
    2)c4ccccc4; O[CH]1C[CH]([CH]2C[CH]3CNC[C
    ]13N2)c4ccccc4    		 (3aR,4R,6R,7R,8aR)-6-phenyloctahydro-1H-3a,7-epiminocyclohepta[c]pyrrol-4-ol
    26807 H4B
    CHEMBL1201774
    DB00360
    ZINC000013585233    		 3001 C9 H15 N5 O3 InChI=1S/C9H15N5O3/c1-3(1
    5)6(16)4-2-11-7-5(12-4)8(
    17)14-9(10)13-7/h3-4,6,12
    ,15-16H,2H2,1H3,(H4,10,11
    ,13,14,17)/t3-,4+,6-/m0/s
    1;
    FNKQXYHWGSIFBK-RPDRRWSUSA-N    		 O=C1C=2NC(CNC=2N=C(N1)N)C(O)C(O)C; CC(C(
    C1CNC2=C(N1)C(=O)NC(=N2)N)O)O; C[C@@H]([
    C@@H]([C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O)O;
    C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)N
    C(=N2)N; C[CH](O)[CH](O)[CH]1CNC2=C(N1)C
    (=O)NC(=N2)N    		 5,6,7,8-TETRAHYDROBIOPTERIN
    26808 H4C
    ZINC000103544273    		 1 C17 H16 Cl N4 S InChI=1S/C17H15ClN4S/c1-3
    -11-8-13-16(12-6-4-5-7-14
    (12)18)19-9-15-21-20-10(2
    )22(15)17(13)23-11/h4-8H,
    3,9H2,1-2H3/p+1;
    VMZUTJCNQWMAGF-UHFFFAOYSA-O    		 CCc1cc2c(s1)-[n+]3c([nH]nc3CN=C2c4ccccc4
    Cl)C; CCc1sc2c(c1)C(=NCc3n[nH]c(C)[n+]23
    )c4ccccc4Cl; Clc4ccccc4C2=NCc1nnc([n+]1c
    3sc(cc23)CC)C    		 4-(2-chlorophenyl)-2-ethyl-9-methyl-6,8-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium;
    7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetraazatricyclo trideca-2(6),4,7,10,12-pentaene
    26809 H4D
    CHEMBL574401
    ZINC000170121744    		 2 C13 H12 B N O5 S InChI=1S/C13H12BNO5S/c16-
    12(7-11-2-1-3-21-11)15-10
    -5-8(13(17)18)4-9(6-10)14
    (19)20/h1-6,19-20H,7H2,(H
    ,15,16)(H,17,18);
    CFVZHOLBBPQSIQ-UHFFFAOYSA-N    		 OB(O)c1cc(NC(=O)Cc2sccc2)cc(c1)C(O)=O; B
    (c1cc(cc(c1)NC(=O)Cc2cccs2)C(=O)O)(O)O;
    N(C(=O)Cc1cccs1)c2cc(cc(c2)C(=O)O)B(O)O    		 3-borono-5-{[(thiophen-2-yl)acetyl]amino}benzoic acid
    26810 H4E
    ZINC000001437416    		 1 C9 H10 Br N O2 InChI=1S/C9H10BrNO2/c1-2-
    13-9(12)6-3-4-8(11)7(10)5
    -6/h3-5H,2,11H2,1H3;
    NOGUJGZZMMKQOZ-UHFFFAOYSA-N    		 CCOC(=O)c1ccc(c(c1)Br)N; CCOC(=O)c1ccc(N
    )c(Br)c1    		 ethyl 4-azanyl-3-bromanyl-benzoate
    26811 H4G 2 C13 H10 F2 N2 O InChI=1S/C13H10F2N2O/c14-
    10-4-3-9(12(15)7-10)6-13(
    18)17-11-2-1-5-16-8-11/h1
    -5,7-8H,6H2,(H,17,18);
    RWAUIOABZSEIGJ-UHFFFAOYSA-N    		 c1cc(cnc1)NC(=O)Cc2ccc(cc2F)F; Fc1ccc(CC
    (=O)Nc2cccnc2)c(F)c1; N(C(Cc1ccc(F)cc1F)
    =O)c2cccnc2    		 2-(2,4-difluorophenyl)-N-(pyridin-3-yl)acetamide
    26812 H4H 2 C15 H15 Cl N2 O3 S InChI=1S/C15H15ClN2O3S/c1
    6-14-7-12(4-3-11(14)8-17)
    22(20,21)18-15(19)13-6-9-
    1-2-10(13)5-9/h3-4,7,9-10
    ,13H,1-2,5-6H2,(H,18,19)/
    t9-,10+,13-/m0/s1;
    RHQQLCMXOXXSOP-CWSCBRNRSA-N    		 c1cc(c(cc1S(=O)(=O)NC(=O)C2CC3CCC2C3)Cl)
    C#N; c1cc(c(cc1S(=O)(=O)NC(=O)[C@H]2C[C@
    H]3CC[C@@H]2C3)Cl)C#N; Clc1cc(ccc1C#N)[S
    ](=O)(=O)NC(=O)[CH]2C[CH]3CC[CH]2C3; Clc
    1cc(ccc1C#N)[S](=O)(=O)NC(=O)[C@H]2C[C@H
    ]3CC[C@@H]2C3    		 (1~{R},2~{S},4~{S})-~{N}-(3-chloranyl-4-cyano-phenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide
    26813 H4I 2 C23 H19 F5 N2 O4 S2 InChI=1S/C23H19F5N2O4S2/c
    24-18-8-10-22(20(25)12-18
    )36(33,34)29-19-9-5-16-2-
    1-11-30(21(16)13-19)35(31
    ,32)14-15-3-6-17(7-4-15)2
    3(26,27)28/h3-10,12-13,29
    H,1-2,11,14H2;
    PMLXLBGKCCNMHT-UHFFFAOYSA-N    		 Fc1ccc(c(F)c1)[S](=O)(=O)Nc2ccc3CCCN(c3c
    2)[S](=O)(=O)Cc4ccc(cc4)C(F)(F)F; c1cc(c
    cc1CS(=O)(=O)N2CCCc3c2cc(cc3)NS(=O)(=O)c
    4ccc(cc4F)F)C(F)(F)F    		 2,4-difluoro-N-(1-((4-(trifluoromethyl)benzyl)sulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide
    26814 H4K
    CHEMBL540497
    ZINC000042989022    		 1 C15 H10 N6 O InChI=1S/C15H10N6O/c16-6-
    12-8-19-14(9-17-12)21-15(
    22)20-13-5-10-3-1-2-4-11(
    10)7-18-13/h1-5,7-9H,(H2,
    18,19,20,21,22);
    GFPBJOCJVKFSBK-UHFFFAOYSA-N    		 O=C(Nc1cnc(cn1)C#N)Nc2cc3ccccc3cn2; c1cc
    c2cnc(cc2c1)NC(=O)Nc3cnc(cn3)C#N; O=C(Nc
    1ncc(nc1)C#N)Nc2ncc3c(c2)cccc3    		 1-(5-cyanopyrazin-2-yl)-3-isoquinolin-3-ylurea
    26815 H4L
    CHEMBL4752810    		 1 C20 H21 N3 O3 InChI=1S/C20H21N3O3/c1-15
    (25)20-21-10-11-23(20)14-
    18-13-19(26-22-18)9-8-17-
    6-4-16(5-7-17)3-2-12-24/h
    4-7,10-11,13,15,24-25H,2-
    3,12,14H2,1H3/t15-/m0/s1;
    ADTNNAQOIVHYIK-HNNXBMFYSA-N    		 C[CH](O)c1nccn1Cc2cc(on2)C#Cc3ccc(CCCO)c
    c3; C[C@@H](c1nccn1Cc2cc(on2)C#Cc3ccc(cc
    3)CCCO)O; CC(c1nccn1Cc2cc(on2)C#Cc3ccc(c
    c3)CCCO)O; C[C@H](O)c1nccn1Cc2cc(on2)C#C
    c3ccc(CCCO)cc3    		 3-[4-[2-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol
    26816 H4M 81 C31 H45 N6 O16 P InChI=1S/C31H45N6O16P/c1-
    13-22-14(2)36(12-37(22)23
    -27(33-13)34-31(32)35-28(
    23)45)16-5-3-15(4-6-16)9-
    17(38)24(42)18(39)10-50-3
    0-26(44)25(43)20(52-30)11
    -51-54(48,49)53-19(29(46)
    47)7-8-21(40)41/h3-6,13-1
    4,17-20,22,24-26,30,38-39
    ,42-44H,7-12H2,1-2H3,(H,4
    0,41)(H,46,47)(H,48,49)(H
    4,32,33,34,35,45)/t13-,14
    +,17-,18+,19?,20+,22+,24-
    ,25+,26+,30-/m0/s1;
    GBMIGEWJAPFSQI-UQXKJNEMSA-N    		 C[C@@H]1NC2=C(N3CN([C@H](C)[C@@H]13)c4cc
    c(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]5O[C@H
    ](CO[P](O)(=O)OC(CCC(O)=O)C(O)=O)[C@@H](
    O)[C@H]5O)cc4)C(=O)NC(=N2)N; N1=C(N)NC(C
    2=C1NC(C3N2CN(C3C)c4ccc(cc4)CC(C(O)C(O)C
    OC5OC(COP(=O)(O)OC(CCC(=O)O)C(=O)O)C(O)C
    5O)O)C)=O; C[CH]1NC2=C(N3CN([CH](C)[CH]1
    3)c4ccc(C[CH](O)[CH](O)[CH](O)CO[CH]5O[C
    H](CO[P](O)(=O)OC(CCC(O)=O)C(O)=O)[CH](O
    )[CH]5O)cc4)C(=O)NC(=N2)N; CC1C2C(N(CN2C
    3=C(N1)N=C(NC3=O)N)c4ccc(cc4)CC(C(C(COC5
    C(C(C(O5)COP(=O)(O)OC(CCC(=O)O)C(=O)O)O)
    O)O)O)O)C; C[C@H]1[C@@H]2[C@H](N(CN2C3=C
    (N1)N=C(NC3=O)N)c4ccc(cc4)C[C@@H]([C@@H]
    (C(CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=
    O)(O)OC(CCC(=O)O)C(=O)O)O)O)O)O)O)C    		 5,10-DIMETHYLENE TETRAHYDROMETHANOPTERIN
    26817 H4N
    CHEMBL325917
    ZINC000000081120    		 4 C8 H6 Br N InChI=1S/C8H6BrN/c9-7-1-2
    -8-6(5-7)3-4-10-8/h1-5,10
    H;
    VXWVFZFZYXOBTA-UHFFFAOYSA-N    		 c1cc2c(cc[nH]2)cc1Br; Brc1ccc2[nH]ccc2c1 5-bromanyl-1~{H}-indole
    26818 H4O
    CHEMBL4784327    		 1 C20 H21 N3 O3 InChI=1S/C20H21N3O3/c1-15
    (25)20-21-10-11-23(20)14-
    18-13-19(26-22-18)17-8-6-
    16(7-9-17)5-3-2-4-12-24/h
    6-11,13,15,24-25H,2,4,12,
    14H2,1H3/t15-/m0/s1;
    LYWGLMYUHVPQCZ-HNNXBMFYSA-N    		 CC(c1nccn1Cc2cc(on2)c3ccc(cc3)C#CCCCO)O;
    C[CH](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC
    CCO; C[C@@H](c1nccn1Cc2cc(on2)c3ccc(cc3)
    C#CCCCO)O; C[C@H](O)c1nccn1Cc2cc(on2)c3c
    cc(cc3)C#CCCCO    		 5-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-yn-1-ol
    26819 H4P
    DB02992
    ZINC000024775490    		 2 C7 H19 N O11 P2 InChI=1S/C7H19NO11P2/c9-4
    (1-8-3-20(13,14)15)6(11)7
    (12)5(10)2-19-21(16,17)18
    /h4-12H,1-3H2,(H2,13,14,1
    5)(H2,16,17,18)/t4-,5-,6-
    ,7-/m1/s1;
    YAEYOLVKVWEHNB-DBRKOABJSA-N    		 O[C@H](CNC[P](O)(O)=O)[C@@H](O)[C@H](O)[
    C@H](O)CO[P](O)(O)=O; C(C(C(C(C(COP(=O)(
    O)O)O)O)O)O)NCP(=O)(O)O; O[CH](CNC[P](O)
    (O)=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
    ; O=P(O)(O)OCC(O)C(O)C(O)C(O)CNCP(=O)(O)
    O; C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O
    )O)O)O)O)O)NCP(=O)(O)O    		 1-DEOXY-6-O-PHOSPHONO-1-[(PHOSPHONOMETHYL)AMINO]-L-THREO-HEXITOL
    26820 H4Q
    ZINC000002041161    		 1 C10 H14 O InChI=1S/C10H14O/c1-3-8(2
    )9-4-6-10(11)7-5-9/h4-8,1
    1H,3H2,1-2H3/t8-/m1/s1;
    ZUTYZAFDFLLILI-MRVPVSSYSA-N    		 CC[CH](C)c1ccc(O)cc1; CC[C@@H](C)c1ccc(c
    c1)O; CCC(C)c1ccc(cc1)O; CC[C@@H](C)c1cc
    c(O)cc1    		 4-[(2~{R})-butan-2-yl]phenol
    26821 H4R
    CHEMBL4798122    		 1 C26 H28 N4 O4 InChI=1S/C26H28N4O4/c1-17
    (31)26-27-10-12-30(26)14-
    20-13-24(34-28-20)19-7-4-
    18(5-8-19)6-9-21-22-15-29
    (16-23(21)22)11-2-3-25(32
    )33/h4-5,7-8,10,12-13,17,
    21-23,31H,2-3,11,14-16H2,
    1H3,(H,32,33)/t17-,21-,22
    -,23+/m0/s1;
    PULUMLQUYYSBOR-KEIZBESESA-N    		 C[CH](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4
    [CH]5CN(CCCC(O)=O)C[CH]45; C[C@@H](c1ncc
    n1Cc2cc(on2)c3ccc(cc3)C#CC4[C@H]5[C@@H]4
    CN(C5)CCCC(=O)O)O; C[C@H](O)c1nccn1Cc2cc
    (on2)c3ccc(cc3)C#CC4[C@H]5CN(CCCC(O)=O)C
    [C@@H]45; CC(c1nccn1Cc2cc(on2)c3ccc(cc3)
    C#CC4C5C4CN(C5)CCCC(=O)O)O    		 4-[(1~{R},5~{S})-6-[2-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid
    26822 H4S
    ZINC000096086668    		 2 C50 H100 N2 O7 InChI=1S/C50H100N2O7/c1-3
    -5-7-9-11-13-15-17-18-19-
    20-21-22-23-24-25-26-27-2
    9-31-33-35-37-39-46(55)52
    -43(41-51-42-40-45(54)49(
    58)50(59)48(42)57)47(56)4
    4(53)38-36-34-32-30-28-16
    -14-12-10-8-6-4-2/h42-45,
    47-51,53-54,56-59H,3-41H2
    ,1-2H3,(H,52,55)/t42-,43-
    ,44+,45-,47-,48-,49+,50+/
    m0/s1;
    XXEARWSQDQWKKF-KVWQTNEHSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN
    [C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)
    [C@H](O)[C@H](O)CCCCCCCCCCCCCC; CCCCCCCC
    CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN[C@H]1C[
    C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)[C@@H](
    [C@@H](CCCCCCCCCCCCCC)O)O; O=C(NC(C(O)C(
    O)CCCCCCCCCCCCCC)CNC1C(O)C(O)C(O)C(O)C1)
    CCCCCCCCCCCCCCCCCCCCCCCCC; CCCCCCCCCCCCC
    CCCCCCCCCCCCC(=O)N[CH](CN[CH]1C[CH](O)[C
    H](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCC
    CCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N
    C(CNC1CC(C(C(C1O)O)O)O)C(C(CCCCCCCCCCCCC
    C)O)O    		 N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino}octadecan-2-yl]hexacosanamide
    26823 H4T
    CHEMBL4442449
    ZINC000095965539    		 2 C14 H15 Cl2 N O2 InChI=1S/C14H15Cl2NO2/c15
    -9-6-10(16)12(11(18)7-9)1
    3(19)17-5-4-14(8-17)2-1-3
    -14/h6-7,18H,1-5,8H2;
    DGXBFJCZWBOKKO-UHFFFAOYSA-N    		 Oc1cc(Cl)cc(Cl)c1C(=O)N2CCC3(CCC3)C2; c1
    c(cc(c(c1O)C(=O)N2CCC3(C2)CCC3)Cl)Cl    		 6-azaspiro[3.4]octan-6-yl-[2,4-bis(chloranyl)-6-oxidanyl-phenyl]methanone
    26824 H4U 2 C20 H28 N8 O2 InChI=1S/C20H28N8O2/c1-2-
    16-18(19(21)24-20(22)23-1
    6)30-12-4-3-11-29-15-9-5-
    7-14(13-15)8-6-10-17-25-2
    7-28-26-17/h5,7,9,13H,2-4
    ,6,8,10-12H2,1H3,(H4,21,2
    2,23,24)(H,25,26,27,28);
    QSPOUTDHJRMRRP-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)N)OCCCCOc2cccc(c2)CCCc3[
    nH]nnn3; CCc1nc(N)nc(N)c1OCCCCOc1cccc(CC
    Cc2nnn[NH]2)c1; CCc1nc(N)nc(N)c1OCCCCOc2
    cccc(CCCc3[nH]nnn3)c2    		 6-ethyl-5-(4-{3-[3-(1H-tetrazol-5-yl)propyl]phenoxy}butoxy)pyrimidine-2,4-diamine
    26825 H4V
    CHEMBL2312867
    ZINC000095595329    		 1 C14 H13 I N4 O6 S InChI=1S/C14H13IN4O6S/c1-
    24-11-7-10(15)16-13(17-11
    )18-14(21)19-26(22,23)9-6
    -4-3-5-8(9)12(20)25-2/h3-
    7H,1-2H3,(H2,16,17,18,19,
    21);
    BVAUTKRGQQEKQM-UHFFFAOYSA-N    		 COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(I)
    cc(OC)n2; COc1cc(nc(n1)NC(=O)NS(=O)(=O)c
    2ccccc2C(=O)OC)I; Ic1cc(nc(n1)NC(=O)NS(=
    O)(c2ccccc2C(OC)=O)=O)OC    		 methyl 2-{[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate
    26826 H4W
    ZINC000095921090    		 2 C22 H30 F N3 O InChI=1S/C22H30FN3O/c1-16
    -10-20(26-22(24)11-16)13-
    18-14-25-15-21(18)27-9-4-
    2-3-6-17-7-5-8-19(23)12-1
    7/h5,7-8,10-12,18,21,25H,
    2-4,6,9,13-15H2,1H3,(H2,2
    4,26)/t18-,21+/m1/s1;
    AQTALODLFZOZJL-NQIIRXRSSA-N    		 Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCCCCc3
    cccc(c3)F; Cc1cc(N)nc(C[CH]2CNC[CH]2OCCC
    CCc3cccc(F)c3)c1; Fc1cccc(c1)CCCCCOC2C(C
    NC2)Cc3nc(N)cc(c3)C; Cc1cc(N)nc(C[C@@H]2
    CNC[C@@H]2OCCCCCc3cccc(F)c3)c1; Cc1cc(nc
    (c1)N)CC2CNCC2OCCCCCc3cccc(c3)F    		 6-{[(3R,4R)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    26827 H4X
    ZINC000030729994    		 27 C42 H64 O2 InChI=1S/C42H64O2/c1-35(2
    3-15-25-37(3)27-17-29-39(
    5)31-19-33-41(7,8)43-11)2
    1-13-14-22-36(2)24-16-26-
    38(4)28-18-30-40(6)32-20-
    34-42(9,10)44-12/h13-18,2
    1-30H,19-20,31-34H2,1-12H
    3/b14-13+,23-15+,24-16+,2
    7-17+,28-18+,35-21+,36-22
    +,37-25+,38-26+,39-29+,40
    -30+;
    LCTIOHZQWXQPIB-VYCPWLLESA-N    		 COC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC
    =C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)OC; CC(
    =CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C
    (C)CCCC(C)(C)OC)C)C)CCCC(C)(C)OC; C/C(=C
    \C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C
    \C=C(\CCCC(OC)(C)C)/C)/C)/C)\C)\C)/CCCC(
    OC)(C)C; COC(C)(C)CCC\C(C)=C\C=C\C(C)=C\
    C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C
    (/C)CCCC(C)(C)OC    		 (6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E})-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene
    26828 H4Y 1 C17 H17 N O2 InChI=1S/C17H17NO2/c1-20-
    14-10-8-13(9-11-14)15-5-2
    -3-6-16(15)18-12-4-7-17(1
    8)19/h2-3,5-6,8-11H,4,7,1
    2H2,1H3;
    GLHCKAVYQJNFHF-UHFFFAOYSA-N    		 COc1ccc(cc1)c2ccccc2N3CCCC3=O; N1(C(CCC1
    )=O)c3c(c2ccc(cc2)OC)cccc3    		 1-(4'-methoxy[1,1'-biphenyl]-2-yl)pyrrolidin-2-one
    26829 H4Z 2 C31 H45 N6 O17 P InChI=1S/C31H45N6O17P/c1-
    13(22-14(2)34-27-23(37(22
    )12-38)28(46)36-31(32)35-
    27)33-16-5-3-15(4-6-16)9-
    17(39)24(43)18(40)10-51-3
    0-26(45)25(44)20(53-30)11
    -52-55(49,50)54-19(29(47)
    48)7-8-21(41)42/h3-6,12-1
    4,17-20,22,24-26,30,33,39
    -40,43-45H,7-11H2,1-2H3,(
    H,41,42)(H,47,48)(H,49,50
    )(H4,32,34,35,36,46)/t13-
    ,14?,17?,18?,19?,20?,22+,
    24?,25?,26?,30?/m1/s1;
    RMPHWTMYCVTPKB-BKULHTCLSA-N    		 C[C@@H](Nc1ccc(CC(O)C(O)C(O)COC2OC(CO[P]
    (O)(=O)OC(CCC(O)=O)C(O)=O)C(O)C2O)cc1)[C
    @H]3[C@H](C)NC4=C(N3C=O)C(=O)NC(=N4)N; C
    [CH](Nc1ccc(CC(O)C(O)C(O)COC2OC(CO[P](O)
    (=O)OC(CCC(O)=O)C(O)=O)C(O)C2O)cc1)[CH]3
    [CH](C)NC4=C(N3C=O)C(=O)NC(=N4)N; CC1[C@
    @H](N(C2=C(N1)N=C(NC2=O)N)C=O)[C@@H](C)N
    c3ccc(cc3)C[C@H]([C@H]([C@H](CO[C@@H]4[C
    @@H]([C@@H]([C@@H](O4)CO[P@@](=O)(O)O[C@
    @H](CCC(=O)O)C(=O)O)O)O)O)O)O; CC1C(N(C2
    =C(N1)N=C(NC2=O)N)C=O)C(C)Nc3ccc(cc3)CC(
    C(C(COC4C(C(C(O4)COP(=O)(O)OC(CCC(=O)O)C
    (=O)O)O)O)O)O)O; O=C2NC(=NC=1NC(C)C(N(C=
    O)C=12)C(Nc3ccc(cc3)CC(O)C(O)C(O)COC4OC(
    C(O)C4O)COP(=O)(OC(C(=O)O)CCC(=O)O)O)C)N    		 5-(4-{[1-(2-AMINO-5-FORMYL-7-METHYL-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDIN-6-YL)ETHYL]AMINO}PHENYL)-5-DEOXY-1-O-{5-O-[(1,3-DICARBOXYPROPOXY)(HYDROXY)PHOSPHORYL]PENTOFURANOSYL}PENTITOL
    26830 H50
    CHEMBL196945
    DB16825
    ZINC000003986651    		 6 C16 H11 Cl2 F O2 InChI=1S/C16H11Cl2FO2/c17
    -12-4-1-9(7-13(12)18)11-3
    -2-10(8-14(11)19)16(5-6-1
    6)15(20)21/h1-4,7-8H,5-6H
    2,(H,20,21);
    LIYLTQQDABRNRX-UHFFFAOYSA-N    		 Clc3ccc(c1c(F)cc(cc1)C2(C(=O)O)CC2)cc3Cl
    ; OC(=O)C1(CC1)c2ccc(c(F)c2)c3ccc(Cl)c(C
    l)c3; c1cc(c(cc1c2ccc(cc2F)C3(CC3)C(=O)O
    )Cl)Cl    		 1-(3',4'-dichloro-2-fluorobiphenyl-4-yl)cyclopropanecarboxylic acid
    26831 H52
    CHEMBL406821
    DB07876
    ZINC000000022706    		 10 C16 H21 N3 O2 S InChI=1S/C16H21N3O2S/c1-1
    2-9-18-11-14-5-3-6-15(16(
    12)14)22(20,21)19-8-4-7-1
    7-10-13(19)2/h3,5-6,9,11,
    13,17H,4,7-8,10H2,1-2H3/t
    13-/m0/s1;
    AWDORCFLUJZUQS-ZDUSSCGKSA-N    		 Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3C; Cc
    1cncc2c1c(ccc2)S(=O)(=O)[N@]3CCCNC[C@@H]
    3C; C[CH]1CNCCCN1[S](=O)(=O)c2cccc3cncc(
    C)c23; C[C@H]1CNCCCN1[S](=O)(=O)c2cccc3c
    ncc(C)c23; O=S(=O)(c2c1c(cncc1ccc2)C)N3C
    (CNCCC3)C    		 (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE
    26832 H53
    CHEMBL1233215
    ZINC000016052026    		 2 C12 H16 O7 InChI=1S/C12H16O7/c13-4-8
    -9(16)10(17)11(18)12(19-8
    )6-3-5(14)1-2-7(6)15/h1-3
    ,8-18H,4H2/t8-,9-,10+,11-
    ,12+/m1/s1;
    QRWWXASRKFWQRP-ZIQFBCGOSA-N    		 OC1C(O)C(O)C(OC1CO)c2cc(O)ccc2O; c1cc(c(
    cc1O)C2C(C(C(C(O2)CO)O)O)O)O; c1cc(c(cc1
    O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)
    O)O)O)O; OC[CH]1O[CH]([CH](O)[CH](O)[CH]
    1O)c2cc(O)ccc2O; OC[C@H]1O[C@H]([C@H](O)
    [C@@H](O)[C@@H]1O)c2cc(O)ccc2O    		 (1S)-1,5-anhydro-1-(2,5-dihydroxyphenyl)-D-glucitol;
    2-(2,5-DIHYDROXYPHENYL)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL
    26833 H54
    CHEMBL1869629
    ZINC000006714735    		 1 C14 H14 N2 O InChI=1S/C14H14N2O/c1-11-
    4-2-5-12(8-11)9-14(17)16-
    13-6-3-7-15-10-13/h2-8,10
    H,9H2,1H3,(H,16,17);
    AHPALPGTXJXWGY-UHFFFAOYSA-N    		 Cc1cccc(c1)CC(=O)Nc2cccnc2; Cc1cccc(CC(=
    O)Nc2cccnc2)c1; N(C(Cc1cccc(C)c1)=O)c2cc
    cnc2    		 2-(3-methylphenyl)-N-(pyridin-3-yl)acetamide
    26834 H55
    CHEMBL4565975    		 1 C10 H13 N9 O InChI=1S/C10H13N9O/c1-19-
    3-4(2-15-19)5-7(11)17-8(1
    2)6(16-5)9(20)18-10(13)14
    /h2-3H,1H3,(H4,11,12,17)(
    H4,13,14,18,20);
    MHKIPNGQRFWGIB-UHFFFAOYSA-N    		 O=C(N/C(N)=N)c1c(N)nc(N)c(n1)c2cn(nc2)C;
    Cn1cc(cn1)c2nc(c(N)nc2N)C(=O)NC(N)=N; C
    n1cc(cn1)c2c(nc(c(n2)C(=O)NC(=N)N)N)N; [
    H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnn(c2)C)
    N)N    		 3,5-diamino-N-carbamimidoyl-6-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide
    26835 H56
    CHEMBL1138
    DB00973
    ZINC000003810860    		 2 C24 H21 F2 N O3 InChI=1S/C24H21F2NO3/c25-
    17-5-1-15(2-6-17)22(29)14
    -13-21-23(16-3-11-20(28)1
    2-4-16)27(24(21)30)19-9-7
    -18(26)8-10-19/h1-12,21-2
    3,28-29H,13-14H2/t21-,22+
    ,23-/m1/s1;
    OLNTVTPDXPETLC-XPWALMASSA-N    		 O[CH](CC[CH]1[CH](N(C1=O)c2ccc(F)cc2)c3c
    cc(O)cc3)c4ccc(F)cc4; c1cc(ccc1[C@@H]2[C
    @H](C(=O)N2c3ccc(cc3)F)CC[C@@H](c4ccc(cc
    4)F)O)O; O[C@@H](CC[C@@H]1[C@H](N(C1=O)c
    2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4; c1cc
    (ccc1C2C(C(=O)N2c3ccc(cc3)F)CCC(c4ccc(cc
    4)F)O)O    		 (3~{R},4~{S})-1-(4-fluorophenyl)-3-[(3~{S})-3-(4-fluorophenyl)-3-oxidanyl-propyl]-4-(4-hydroxyphenyl)azetidin-2-one
    26836 H57 4 C18 H26 Fe N2 O2 InChI=1S/C13H21N2O2.C5H5.
    Fe/c1-9-12(16)13(17)11(15
    -9)6-7-14-8-10-4-2-3-5-10
    ;1-2-4-5-3-1;/h2-5,9,11-1
    7H,6-8H2,1H3;1-5H;/t9-,11
    -,12+,13-;;/m0../s1;
    ZWSGRBUXVKPKCO-IMFJELSCSA-N    		 [Fe](C1C=CC=C1)C2C=CC(=C2)CNCCC3NC(C(O)C
    3O)C; C[CH]1N[CH](CCNCC2=C[CH]([Fe]C3C=C
    C=C3)C=C2)[CH](O)[CH]1O; CC1C(C(C(N1)CCN
    CC2=CC(C=C2)[Fe]C3C=CC=C3)O)O; C[C@@H]1N
    [C@@H](CCNCC2=C[C@H]([Fe]C3C=CC=C3)C=C2)
    [C@H](O)[C@@H]1O    		 (3alpha)-[({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)methyl]ferrocene;
    (2S,3S,4R,5S)-2-[N-(methylferrocene)]aminoethyl-5-methylpyrrolidine-3,4-diol
    26837 H58 4 C20 H30 Fe N2 O2 InChI=1S/C15H25N2O2.C5H5.
    Fe/c1-11-14(18)15(19)13(1
    7-11)8-10-16-9-4-7-12-5-2
    -3-6-12;1-2-4-5-3-1;/h2-3
    ,5-6,11,13-19H,4,7-10H2,1
    H3;1-5H;/t11-,13-,14+,15-
    ;;/m0../s1;
    UONBANSHCODUCX-RDDIDZLJSA-N    		 C[C@@H]1N[C@@H](CCNCCCC2=C[C@@H]([Fe]C3C
    =CC=C3)C=C2)[C@H](O)[C@@H]1O; CC1C(C(C(N
    1)CCNCCCC2=CC(C=C2)[Fe]C3C=CC=C3)O)O; [F
    e](C1C=CC=C1)C2C=CC(=C2)CCCNCCC3NC(C(O)C
    3O)C; C[CH]1N[CH](CCNCCCC2=C[CH]([Fe]C3C
    =CC=C3)C=C2)[CH](O)[CH]1O    		 (3alpha)-[3-({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)propyl]ferrocene;
    (2S,3S,4R,5S)-2-[N-(propylferrocene)]aminoethyl-5-methylpyrrolidine-3,4-diol
    26838 H59
    CHEMBL585383
    ZINC000101294469    		 2 C26 H30 F N3 O6 S2 InChI=1S/C26H30FN3O6S2/c1
    -6-26(3,4)24-23(31)22(25(
    32)30(24)13-16-7-9-18(27)
    15(2)11-16)20-14-38(35,36
    )21-12-17(29-37(5,33)34)8
    -10-19(21)28-20/h7-12,14,
    24,28-29,31H,6,13H2,1-5H3
    /t24-/m1/s1;
    FIWSMJXHIVIUAK-XMMPIXPASA-N    		 CCC(C)(C)[C@@H]1N(Cc2ccc(F)c(C)c2)C(=O)C
    (=C1O)C3=C[S](=O)(=O)c4cc(N[S](C)(=O)=O)
    ccc4N3; CCC(C)(C)C1C(=C(C(=O)N1Cc2ccc(c(
    c2)C)F)C3=CS(=O)(=O)c4cc(ccc4N3)NS(=O)(=
    O)C)O; CCC(C)(C)[C@H]1C(=C(C(=O)N1Cc2ccc
    (c(c2)C)F)C3=CS(=O)(=O)c4cc(ccc4N3)NS(=O
    )(=O)C)O; CCC(C)(C)[CH]1N(Cc2ccc(F)c(C)c
    2)C(=O)C(=C1O)C3=C[S](=O)(=O)c4cc(N[S](C
    )(=O)=O)ccc4N3; Fc1ccc(cc1C)CN4C(=O)C(C=
    3Nc2c(cc(cc2)NS(=O)(=O)C)S(=O)(=O)C=3)=C
    (O)C4C(C)(C)CC    		 N-{3-[(5S)-5-(1,1-dimethylpropyl)-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide
    26839 H5A
    CHEMBL377172
    ZINC000000347833    		 3 C10 H12 O5 InChI=1S/C10H12O5/c1-13-7
    -4-6(10(11)12)5-8(14-2)9(
    7)15-3/h4-5H,1-3H3,(H,11,
    12);
    SJSOFNCYXJUNBT-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)C(O)=O; COc1cc(cc(c1OC
    )OC)C(=O)O; c1(C(=O)O)cc(c(c(OC)c1)OC)OC    		 3,4,5-trimethoxybenzoic acid
    26840 H5B
    ZINC000000235999    		 4 C11 H7 Br O3 InChI=1S/C11H7BrO3/c12-9-
    5-8(11(14)15)10(13)7-4-2-
    1-3-6(7)9/h1-5,13H,(H,14,
    15);
    ORABWYPHDRBFAX-UHFFFAOYSA-N    		 c1ccc2c(c1)c(cc(c2O)C(=O)O)Br; OC(=O)c1c
    c(Br)c2ccccc2c1O    		 4-bromanyl-1-oxidanyl-naphthalene-2-carboxylic acid
    26841 H5C 2 C11 H14 N4 O6 InChI=1S/C11H14N4O6/c1-20
    -7-6(17)4(2-16)21-10(7)15
    -3-12-5-8(15)13-11(19)14-
    9(5)18/h3-4,6-7,10,16-17H
    ,2H2,1H3,(H2,13,14,18,19)
    /t4-,6-,7-,10-/m1/s1;
    PASFATVSJBQETG-KQYNXXCUSA-N    		 CO[C@@H]1[C@@H](C(O[C@H]1n2cnc3c2NC(=O)N
    C3=O)CO)O; CO[CH]1[CH](O)[CH](CO)O[CH]1n
    2cnc3C(=O)NC(=O)Nc23; COC1C(C(OC1n2cnc3c
    2NC(=O)NC3=O)CO)O; CO[C@@H]1[C@H](O)[C@@
    H](CO)O[C@H]1n2cnc3C(=O)NC(=O)Nc23    		 9-[(2R,3R,4R)-5-(hydroxymethyl)-3-methoxy-4-oxidanyl-oxolan-2-yl]-3H-purine-2,6-dione
    26842 H5D 1 C20 H21 Cl N2 O2 InChI=1S/C20H21ClN2O2/c1-
    14(24)23-10-4-9-19(23)16-
    6-2-5-15(11-16)12-20(25)2
    2-18-8-3-7-17(21)13-18/h2
    -3,5-8,11,13,19H,4,9-10,1
    2H2,1H3,(H,22,25)/t19-/m0
    /s1;
    VRSVKGOGNLDSRR-IBGZPJMESA-N    		 N(c1cccc(c1)Cl)C(Cc3cc(C2CCCN2C(=O)C)ccc
    3)=O; CC(=O)N1CCC[C@H]1c2cccc(CC(=O)Nc3c
    ccc(Cl)c3)c2; CC(=O)N1CCC[C@H]1c2cccc(c2
    )CC(=O)Nc3cccc(c3)Cl; CC(=O)N1CCC[CH]1c2
    cccc(CC(=O)Nc3cccc(Cl)c3)c2; CC(=O)N1CCC
    C1c2cccc(c2)CC(=O)Nc3cccc(c3)Cl    		 2-{3-[(2S)-1-acetylpyrrolidin-2-yl]phenyl}-N-(3-chlorophenyl)acetamide
    26843 H5E
    ZINC000097045849    		 2 C13 H17 N3 O2 S InChI=1S/C13H17N3O2S/c1-1
    2(2,3)8-7-19-9(14-8)6-16-
    10(17)13(4-5-13)15-11(16)
    18/h7H,4-6H2,1-3H3,(H,15,
    18);
    CFOGTQXOCWUQMT-UHFFFAOYSA-N    		 CC(C)(C)c1csc(n1)CN2C(=O)C3(CC3)NC2=O; C
    C(C)(C)c1csc(CN2C(=O)NC3(CC3)C2=O)n1    		 6-[(4-~{tert}-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
    26844 H5F
    CHEMBL1688963
    ZINC000004082270    		 2 C10 H13 N5 O5 InChI=1S/C10H13N5O5/c11-7
    -4-8(14-10(19)13-7)15(2-1
    2-4)9-6(18)5(17)3(1-16)20
    -9/h2-3,5-6,9,16-18H,1H2,
    (H3,11,13,14,19)/t3-,5-,6
    -,9-/m1/s1;
    MIKUYHXYGGJMLM-UUOKFMHZSA-N    		 C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]
    ([C@H](O3)CO)O)O)N; NC1=C2N=CN([CH]3O[CH
    ](CO)[CH](O)[CH]3O)C2=NC(=O)N1; NC1=C2N=
    CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=
    NC(=O)N1; C1=NC2=C(NC(=O)N=C2N1C3C(C(C(O
    3)CO)O)O)N    		 6-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1H-purin-2-one
    26845 H5G 1 C14 H12 Cl N O2 InChI=1S/C14H12ClNO2/c15-
    11-4-2-5-12(9-11)16-14(18
    )8-10-3-1-6-13(17)7-10/h1
    -7,9,17H,8H2,(H,16,18);
    SGQPJUCTSXTRQV-UHFFFAOYSA-N    		 N(C(Cc1cccc(O)c1)=O)c2cccc(c2)Cl; c1cc(c
    c(c1)O)CC(=O)Nc2cccc(c2)Cl; Oc1cccc(CC(=
    O)Nc2cccc(Cl)c2)c1    		 N-(3-chlorophenyl)-2-(3-hydroxyphenyl)acetamide
    26846 H5H 1 C22 H22 F4 N4 O4 S InChI=1S/C22H22F4N4O4S/c1
    -9-3-5-10(6-4-9)35-22-21(
    33)19(20(32)12(8-31)34-22
    )30-7-11(28-29-30)13-14(2
    3)16(25)18(27-2)17(26)15(
    13)24/h3-7,12,19-22,27,31
    -33H,8H2,1-2H3/t12-,19+,2
    0+,21-,22+/m1/s1;
    IVLMVDLBOITPES-ZQQHFERWSA-N    		 CNc1c(F)c(F)c(c(F)c1F)c2cn(nn2)[CH]3[CH]
    (O)[CH](CO)O[CH](Sc4ccc(C)cc4)[CH]3O; Cc
    1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4c
    (c(c(c(c4F)F)NC)F)F)O; CNc1c(F)c(F)c(c(F
    )c1F)c2cn(nn2)[C@H]3[C@@H](O)[C@@H](CO)O
    [C@@H](Sc4ccc(C)cc4)[C@@H]3O; Cc1ccc(cc1
    )S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O
    )n3cc(nn3)c4c(c(c(c(c4F)F)NC)F)F)O    		 (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-(methylamino)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
    26847 H5I 1 C17 H18 F3 N7 O3 InChI=1S/C17H18F3N7O3/c1-
    9-8-30-16(28)27(9)12-6-11
    (23-15(24-12)26-2-4-29-5-
    3-26)10-7-22-14(21)25-13(
    10)17(18,19)20/h6-7,9H,2-
    5,8H2,1H3,(H2,21,22,25)/t
    9-/m0/s1;
    FBOZVYXXWXOUOV-VIFPVBQESA-N    		 C[C@H]1COC(=O)N1c2cc(nc(n2)N3CCOCC3)c4cn
    c(N)nc4C(F)(F)F; C[C@H]1COC(=O)N1c2cc(nc
    (n2)N3CCOCC3)c4cnc(nc4C(F)(F)F)N; C[CH]1
    COC(=O)N1c2cc(nc(n2)N3CCOCC3)c4cnc(N)nc4
    C(F)(F)F; CC1COC(=O)N1c2cc(nc(n2)N3CCOCC
    3)c4cnc(nc4C(F)(F)F)N    		 (4~{S})-3-[6-[2-azanyl-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-yl-pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
    26848 H5J
    CHEMBL313378
    ZINC000006094227    		 3 C7 H4 N2 O3 InChI=1S/C7H4N2O3/c10-9(1
    1)6-1-2-7-5(3-6)4-8-12-7/
    h1-4H;
    TWOYWCWKYDYTIP-UHFFFAOYSA-N    		 O=[N](=O)c1ccc2oncc2c1; c1cc2c(cc1N(=O)=
    O)cno2; O=N(c2cc1cnoc1cc2)=O    		 5-nitro-1,2-benzoxazole
    26849 H5K
    CHEMBL560813
    ZINC000043074369    		 1 C17 H11 N5 O3 InChI=1S/C17H11N5O3/c18-7
    -14-8-20-15(9-19-14)22-17
    (25)21-13-4-3-10-5-12(16(
    23)24)2-1-11(10)6-13/h1-6
    ,8-9H,(H,23,24)(H2,20,21,
    22,25);
    CACMTVGXYAZZNY-UHFFFAOYSA-N    		 OC(=O)c1ccc2cc(NC(=O)Nc3cnc(cn3)C#N)ccc2
    c1; O=C(Nc1ncc(nc1)C#N)Nc3cc2ccc(C(=O)O)
    cc2cc3; c1cc(cc2c1cc(cc2)NC(=O)Nc3cnc(cn
    3)C#N)C(=O)O    		 6-{[(5-cyanopyrazin-2-yl)carbamoyl]amino}naphthalene-2-carboxylic acid
    26850 H5L
    ZINC000096077672    		 1 C30 H42 N7 O19 P3 S InChI=1S/C30H42N7O19P3S/c
    1-30(2,25(43)28(44)33-8-7
    -20(40)32-9-10-60-21(41)6
    -4-16-3-5-17(38)18(39)11-
    16)13-53-59(50,51)56-58(4
    8,49)52-12-19-24(55-57(45
    ,46)47)23(42)29(54-19)37-
    15-36-22-26(31)34-14-35-2
    7(22)37/h3-6,11,14-15,19,
    23-25,29,38-39,42-43H,7-1
    0,12-13H2,1-2H3,(H,32,40)
    (H,33,44)(H,48,49)(H,50,5
    1)(H2,31,34,35)(H2,45,46,
    47)/b6-4+/t19-,23-,24-,25
    +,29-/m1/s1;
    QHRGJMIMHCLHRG-ZSELIEHESA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH
    ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc4cc
    c(O)c(O)c4; CC(C)(COP(=O)(O)OP(=O)(O)OCC
    1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(
    C(=O)NCCC(=O)NCCSC(=O)C=Cc4ccc(c(c4)O)O)
    O; CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@
    H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=
    O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/
    c4ccc(c(c4)O)O)O; CC(C)(CO[P](O)(=O)O[P]
    (O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P
    ](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O
    )NCCC(=O)NCCSC(=O)\C=C\c4ccc(O)c(O)c4    		 S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enethioate;
    Caffeoyl-CoA
    26851 H5M 0 C6 H11 N O3 InChI=1S/C6H11NO3/c1-3-2-
    4(8)5(7-3)6(9)10/h3-5,7-8
    H,2H2,1H3,(H,9,10)/t3-,4-
    ,5-/m0/s1;
    RVIGBNHLNBRMFX-YUPRTTJUSA-N    		 O=C(O)C1NC(C)CC1O; C[C@H]1C[C@H](O)[C@H]
    (N1)C(O)=O; C[CH]1C[CH](O)[CH](N1)C(O)=O
    ; CC1CC(C(N1)C(=O)O)O; C[C@H]1C[C@@H]([C
    @H](N1)C(=O)O)O    		 TRANS-3-HYDROXY-5-METHYLPROLINE
    26852 H5N 1 C21 H18 F4 N6 O4 S InChI=1S/C21H18F4N6O4S/c1
    -8-2-4-9(5-3-8)36-21-20(3
    4)18(19(33)11(7-32)35-21)
    31-6-10(27-30-31)12-13(22
    )15(24)17(28-29-26)16(25)
    14(12)23/h2-6,11,18-21,32
    -34H,7H2,1H3/t11-,18+,19+
    ,20-,21+/m1/s1;
    FIXMLRNYDRGIEZ-WZZIOWGKSA-N    		 Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O
    )n3cc(nn3)c4c(F)c(F)c(N=[N+]=[N-])c(F)c4
    F)cc1; Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C
    @H]([C@H](O2)CO)O)n3cc(nn3)c4c(c(c(c(c4F
    )F)N=[N+]=[N-])F)F)O; Cc1ccc(S[C@@H]2O[C
    @H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c
    4c(F)c(F)c(N=[N+]=[N-])c(F)c4F)cc1; Cc1c
    cc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4c(c
    (c(c(c4F)F)N=[N+]=[N-])F)F)O    		 (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[4-azido-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
    26853 H5O
    CHEMBL5091613    		 3 C26 H27 F3 N8 O6 S InChI=1S/C26H27F3N8O6S/c1
    -41-25-22(37-7-16(32-35-3
    7)12-2-14(27)21(29)15(28)
    3-12)24(40)19(8-38)43-26(
    25)44-20-10-42-9-18(23(20
    )39)36-6-17(33-34-36)13-4
    -30-11-31-5-13/h2-7,11,18
    -20,22-26,38-40H,8-10H2,1
    H3/t18-,19+,20+,22-,23+,2
    4-,25+,26-/m0/s1;
    XUWUKOCAMCFANQ-COQUQQDQSA-N    		 CO[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1
    n2cc(nn2)c3cc(F)c(F)c(F)c3)S[C@@H]4COC[C
    @@H]([C@H]4O)n5cc(nn5)c6cncnc6; CO[C@@H]
    1[C@H]([C@H]([C@H](O[C@H]1S[C@@H]2COC[C@
    @H]([C@H]2O)n3cc(nn3)c4cncnc4)CO)O)n5cc(
    nn5)c6cc(c(c(c6)F)F)F; CO[CH]1[CH](O[CH]
    (CO)[CH](O)[CH]1n2cc(nn2)c3cc(F)c(F)c(F)
    c3)S[CH]4COC[CH]([CH]4O)n5cc(nn5)c6cncnc
    6; COC1C(C(C(OC1SC2COCC(C2O)n3cc(nn3)c4c
    ncnc4)CO)O)n5cc(nn5)c6cc(c(c(c6)F)F)F    		 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-methoxy-6-[(3R,4R,5S)-4-oxidanyl-5-(4-pyrimidin-5-yl-1,2,3-triazol-1-yl)oxan-3-yl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol
    26854 H5P
    CHEMBL323799
    DB02493
    ZINC000013507911    		 2 C7 H11 N2 O9 P InChI=1S/C7H11N2O9P/c10-3
    -2(1-17-19(14,15)16)18-7(
    4(3)11)5(12)8-6(13)9-7/h2
    -4,10-11H,1H2,(H2,14,15,1
    6)(H2,8,9,12,13)/t2-,3-,4
    -,7+/m1/s1;
    HVXIMXHBUJADCC-GTBMBKLPSA-N    		 O[CH]1[CH](O)[C]2(NC(=O)NC2=O)O[CH]1CO[P
    ](O)(O)=O; C([C@@H]1[C@H]([C@H]([C@]2(O1
    )C(=O)NC(=O)N2)O)O)OP(=O)(O)O; O[C@H]1[C
    @@H](O)[C@]2(NC(=O)NC2=O)O[C@@H]1CO[P](O
    )(O)=O; O=C2NC(=O)NC21OC(C(O)C1O)COP(=O)
    (O)O; C(C1C(C(C2(O1)C(=O)NC(=O)N2)O)O)OP
    (=O)(O)O    		 HYDANTOCIDIN-5'-PHOSPHATE
    26855 H5Q 1 C21 H20 F4 N4 O4 S InChI=1S/C21H20F4N4O4S/c1
    -8-2-4-9(5-3-8)34-21-20(3
    2)18(19(31)11(7-30)33-21)
    29-6-10(27-28-29)12-13(22
    )15(24)17(26)16(25)14(12)
    23/h2-6,11,18-21,30-32H,7
    ,26H2,1H3/t11-,18+,19+,20
    -,21+/m1/s1;
    JCTFFZFGAUIBIH-WZZIOWGKSA-N    		 Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](
    [C@H]2O)n3cc(nn3)c4c(F)c(F)c(N)c(F)c4F)c
    c1; Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([C
    H]2O)n3cc(nn3)c4c(F)c(F)c(N)c(F)c4F)cc1;
    Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)
    c4c(c(c(c(c4F)F)N)F)F)O; Cc1ccc(cc1)S[C@
    H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc
    (nn3)c4c(c(c(c(c4F)F)N)F)F)O    		 (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[4-azanyl-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
    26856 H5R 1 C21 H24 N2 O2 S InChI=1S/C21H24N2O2S/c1-2
    4-15-3-5-19-17(11-15)21(2
    6-13-14-7-9-22-10-8-14)18
    -12-16(25-2)4-6-20(18)23-
    19/h3-6,11-12,14,22H,7-10
    ,13H2,1-2H3;
    KSMWPFBVZBOUFS-UHFFFAOYSA-N    		 COc1ccc2nc3ccc(OC)cc3c(SCC4CCNCC4)c2c1;
    COc1ccc2c(c1)c(c3cc(ccc3n2)OC)SCC4CCNCC4    		 2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine
    26857 H5S
    ZINC000103544313    		 2 C27 H30 F N3 O6 S2 InChI=1S/C27H30FN3O6S2/c1
    -15-12-16(6-9-20(15)28)13
    -31-25(27(2,3)4)23(32)21(
    26(31)33)22-18-8-7-17-10-
    11-30(38(5,34)35)14-19(17
    )24(18)39(36,37)29-22/h6-
    9,12,25,32H,10-11,13-14H2
    ,1-5H3/t25-/m1/s1;
    YRWZNTIWOPXYQZ-RUZDIDTESA-N    		 Cc1cc(CN2[C@H](C(=C(C2=O)C3=N[S](=O)(=O)
    c4c5CN(CCc5ccc34)[S](C)(=O)=O)O)C(C)(C)C
    )ccc1F; Cc1cc(ccc1F)CN2C(C(=C(C2=O)C3=NS
    (=O)(=O)c4c3ccc5c4CN(CC5)S(=O)(=O)C)O)C(
    C)(C)C; Cc1cc(ccc1F)CN2[C@H](C(=C(C2=O)C
    3=NS(=O)(=O)c4c3ccc5c4CN(CC5)S(=O)(=O)C)
    O)C(C)(C)C; Cc1cc(CN2[CH](C(=C(C2=O)C3=N
    [S](=O)(=O)c4c5CN(CCc5ccc34)[S](C)(=O)=O
    )O)C(C)(C)C)ccc1F; Fc1ccc(cc1C)CN5C(=O)C
    (C3=NS(=O)(=O)c2c4c(ccc23)CCN(C4)S(=O)(=
    O)C)=C(O)C5C(C)(C)C    		 (5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydroisothiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-one
    26858 H5T 1 C21 H19 F4 N3 O5 S InChI=1S/C21H19F4N3O5S/c1
    -8-2-4-9(5-3-8)34-21-20(3
    2)17(18(30)11(7-29)33-21)
    28-6-10(26-27-28)12-13(22
    )15(24)19(31)16(25)14(12)
    23/h2-6,11,17-18,20-21,29
    -32H,7H2,1H3/t11-,17+,18+
    ,20-,21+/m1/s1;
    YUHMRDWNRFZOAN-KKJIBFDYSA-N    		 Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c
    4c(c(c(c(c4F)F)O)F)F)O; Cc1ccc(S[C@@H]2O
    [C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3
    )c4c(F)c(F)c(O)c(F)c4F)cc1; Cc1ccc(cc1)S
    [C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n
    3cc(nn3)c4c(c(c(c(c4F)F)O)F)F)O; Cc1ccc(
    S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(n
    n3)c4c(F)c(F)c(O)c(F)c4F)cc1    		 (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-oxidanyl-phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
    26859 H5U
    CHEMBL578433
    ZINC000101287986    		 2 C24 H26 F N3 O6 S2 InChI=1S/C24H26FN3O6S2/c1
    -24(2,3)22-20(29)18(23(30
    )28(22)13-14-8-10-16(25)1
    1-9-14)19-17-7-5-6-15(12-
    26-35(4,31)32)21(17)36(33
    ,34)27-19/h5-11,22,26,29H
    ,12-13H2,1-4H3/t22-/m1/s1;
    ZMOVBEOGACXUBZ-JOCHJYFZSA-N    		 Fc1ccc(cc1)CN4C(=O)C(C3=NS(=O)(=O)c2c(cc
    cc23)CNS(=O)(=O)C)=C(O)C4C(C)(C)C; CC(C)
    (C)C1C(=C(C(=O)N1Cc2ccc(cc2)F)C3=NS(=O)(
    =O)c4c3cccc4CNS(=O)(=O)C)O; CC(C)(C)[C@H
    ]1C(=C(C(=O)N1Cc2ccc(cc2)F)C3=NS(=O)(=O)
    c4c3cccc4CNS(=O)(=O)C)O; CC(C)(C)[CH]1N(
    Cc2ccc(F)cc2)C(=O)C(=C1O)C3=N[S](=O)(=O)
    c4c(CN[S](C)(=O)=O)cccc34; CC(C)(C)[C@@H
    ]1N(Cc2ccc(F)cc2)C(=O)C(=C1O)C3=N[S](=O)
    (=O)c4c(CN[S](C)(=O)=O)cccc34    		 N-({3-[(5S)-5-tert-butyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzisothiazol-7-yl}methyl)methanesulfonamide
    26860 H5V
    CHEMBL236207
    ZINC000003988128    		 3 C12 H16 N4 O4 InChI=1S/C12H16N4O4/c1-12
    (19)8(18)7(4-17)20-11(12)
    16-3-2-6-9(13)14-5-15-10(
    6)16/h2-3,5,7-8,11,17-19H
    ,4H2,1H3,(H2,13,14,15)/t7
    -,8-,11-,12-/m1/s1;
    IRZRJANZDIOOIF-GAJNKVMBSA-N    		 CC1(C(C(OC1n2ccc3c2ncnc3N)CO)O)O; OC1C(C
    (OC1CO)n3c2c(c(ncn2)N)cc3)(C)O; C[C@]1([
    C@@H]([C@H](O[C@H]1n2ccc3c2ncnc3N)CO)O)O
    ; C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n2c
    cc3c(N)ncnc23; C[C]1(O)[CH](O)[CH](CO)O[
    CH]1n2ccc3c(N)ncnc23    		 7-(2-C-methyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    26861 H5W
    ZINC000095921088    		 2 C21 H26 F N3 O InChI=1S/C21H26FN3O/c1-15
    -9-19(25-21(23)10-15)12-1
    7-13-24-14-20(17)26-8-3-2
    -5-16-6-4-7-18(22)11-16/h
    2,4-7,9-11,17,20,24H,3,8,
    12-14H2,1H3,(H2,23,25)/b5
    -2+/t17-,20+/m1/s1;
    GKGVFZUGOXZFKN-YUOLOVIMSA-N    		 Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCC/C=C/
    c3cccc(c3)F; Fc1cccc(c1)/C=C/CCOC2C(CNC2
    )Cc3nc(N)cc(c3)C; Cc1cc(N)nc(C[C@@H]2CNC
    [C@@H]2OCC\C=C\c3cccc(F)c3)c1; Cc1cc(nc(
    c1)N)CC2CNCC2OCCC=Cc3cccc(c3)F; Cc1cc(N)
    nc(C[CH]2CNC[CH]2OCCC=Cc3cccc(F)c3)c1    		 6-{[(3R,4R)-4-{[(3E)-4-(3-fluorophenyl)but-3-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    26862 H5X 2 C19 H19 N O7 S2 InChI=1S/C19H19NO7S2/c1-2
    7-19(21)17-10-9-14(13-5-2
    -3-6-13)11-18(17)20-28(22
    ,23)15-7-4-8-16(12-15)29(
    24,25)26/h4-5,7-12,20H,2-
    3,6H2,1H3,(H,24,25,26);
    XFEVBBHNMZRLKU-UHFFFAOYSA-N    		 COC(=O)c1ccc(cc1N[S](=O)(=O)c2cccc(c2)[S
    ](O)(=O)=O)C3=CCCC3; COC(=O)c1ccc(cc1NS(
    =O)(=O)c2cccc(c2)S(=O)(=O)O)C3=CCCC3    		 3-[[5-(cyclopenten-1-yl)-2-methoxycarbonyl-phenyl]sulfamoyl]benzenesulfonic acid
    26863 H5Y 1 C23 H27 N5 O4 InChI=1S/C23H27N5O4/c1-5-
    27(13-12-26(2)3)22(29)19-
    15-25-28(20-14-17(23(30)3
    1)10-11-24-20)21(19)16-6-
    8-18(32-4)9-7-16/h6-11,14
    -15H,5,12-13H2,1-4H3,(H,3
    0,31);
    ICCHWGKLRKRQKD-UHFFFAOYSA-N    		 CCN(CCN(C)C)C(=O)c1cnn(c2cc(ccn2)C(O)=O)
    c1c3ccc(OC)cc3; c3(OC)ccc(c1c(cnn1c2cc(C
    (=O)O)ccn2)C(=O)N(CCN(C)C)CC)cc3; CCN(CC
    N(C)C)C(=O)c1cnn(c1c2ccc(cc2)OC)c3cc(ccn
    3)C(=O)O    		 2-[4-{[2-(dimethylamino)ethyl](ethyl)carbamoyl}-5-(4-methoxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid
    26864 H5Z 1 C21 H18 F5 N3 O4 S InChI=1S/C21H18F5N3O4S/c1
    -8-2-4-9(5-3-8)34-21-20(3
    2)18(19(31)11(7-30)33-21)
    29-6-10(27-28-29)12-13(22
    )15(24)17(26)16(25)14(12)
    23/h2-6,11,18-21,30-32H,7
    H2,1H3/t11-,18+,19+,20-,2
    1+/m1/s1;
    ZXTKEPHLSBIIAZ-WZZIOWGKSA-N    		 Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](
    [C@H]2O)n3cc(nn3)c4c(F)c(F)c(F)c(F)c4F)c
    c1; Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]
    ([C@H](O2)CO)O)n3cc(nn3)c4c(c(c(c(c4F)F)
    F)F)F)O; Cc1ccc(S[CH]2O[CH](CO)[CH](O)[C
    H]([CH]2O)n3cc(nn3)c4c(F)c(F)c(F)c(F)c4F
    )cc1; Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc
    (nn3)c4c(c(c(c(c4F)F)F)F)F)O    		 (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
    26865 H60
    CHEMBL5207566    		 1 C23 H31 N3 O4 InChI=1S/C23H31N3O4/c1-2-
    3-11-20(26-21(28)13-12-17
    -8-5-4-6-9-17)23(30)25-19
    (16-27)15-18-10-7-14-24-2
    2(18)29/h4-6,8-9,12-13,16
    ,18-20H,2-3,7,10-11,14-15
    H2,1H3,(H,24,29)(H,25,30)
    (H,26,28)/b13-12+/t18-,19
    -,20-/m0/s1;
    MBIWELOVLSUPFE-GITLDSMSSA-N    		 CCCCC(C(=O)NC(CC1CCCNC1=O)C=O)NC(=O)C=Cc
    2ccccc2; CCCC[CH](NC(=O)C=Cc1ccccc1)C(=O
    )N[CH](C[CH]2CCCNC2=O)C=O; CCCC[C@H](NC(
    =O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@@H]2CC
    CNC2=O)C=O; CCCC[C@@H](C(=O)N[C@@H](C[C@
    @H]1CCCNC1=O)C=O)NC(=O)/C=C/c2ccccc2    		 (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide
    26866 H61 1 C22 H22 N4 O2 S InChI=1S/C22H22N4O2S/c27-
    22(28)15-8-9-23-17-14-19(
    29-20(15)17)21-24-16-6-2-
    3-7-18(16)26(21)13-12-25-
    10-4-1-5-11-25/h2-3,6-9,1
    4H,1,4-5,10-13H2,(H,27,28
    );
    FUHPYFIFOFNOHS-UHFFFAOYSA-N    		 OC(=O)c1ccnc2cc(sc12)c3nc4ccccc4n3CCN5CC
    CCC5; c1ccc2c(c1)nc(n2CCN3CCCCC3)c4cc5c(
    s4)c(ccn5)C(=O)O; C(=O)(O)c2c1sc(cc1ncc2
    )c4nc3ccccc3n4CCN5CCCCC5    		 2-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid
    26867 H62 2 C7 H13 N O5 InChI=1S/C7H13NO5/c8-2-1-
    3(9)5(10)6(11)4(2)7(12)13
    /h2-6,9-11H,1,8H2,(H,12,1
    3)/t2-,3-,4+,5+,6+/m0/s1;
    DNFVBIRHFDBCAW-HGVZOGFYSA-N    		 N[CH]1C[CH](O)[CH](O)[CH](O)[CH]1C(O)=O;
    C1C(C(C(C(C1O)O)O)C(=O)O)N; N[C@H]1C[C@
    H](O)[C@@H](O)[C@H](O)[C@@H]1C(O)=O; C1[
    C@@H]([C@H]([C@H]([C@@H]([C@H]1O)O)O)C(=
    O)O)N    		 (1~{R},2~{R},3~{R},4~{S},6~{S})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexane-1-carboxylic acid
    26868 H63
    CHEMBL5200040    		 2 C22 H29 N3 O4 InChI=1S/C22H29N3O4/c1-2-
    3-9-19(25-20(27)11-10-16-
    7-5-4-6-8-16)22(29)24-18(
    15-26)14-17-12-13-23-21(1
    7)28/h4-8,10-11,15,17-19H
    ,2-3,9,12-14H2,1H3,(H,23,
    28)(H,24,29)(H,25,27)/b11
    -10+/t17-,18-,19-/m0/s1;
    GJOOPPJNXSQMMK-BMBPZZTMSA-N    		 CCCC[C@H](NC(=O)\C=C\c1ccccc1)C(=O)N[C@@
    H](C[C@@H]2CCNC2=O)C=O; CCCCC(C(=O)NC(CC
    1CCNC1=O)C=O)NC(=O)C=Cc2ccccc2; CCCC[CH]
    (NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2CCNC
    2=O)C=O; CCCC[C@@H](C(=O)N[C@@H](C[C@@H]
    1CCNC1=O)C=O)NC(=O)/C=C/c2ccccc2    		 (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide
    26869 H64
    CHEMBL383189
    DB07877
    ZINC000013679215    		 2 C18 H21 Br N6 O2 S InChI=1S/C18H21BrN6O2S/c1
    -10(2)21-4-3-5-25-17-15(1
    6(20)22-8-23-17)24-18(25)
    28-14-7-13-12(6-11(14)19)
    26-9-27-13/h6-8,10,21H,3-
    5,9H2,1-2H3,(H2,20,22,23);
    MWGWLDJLENCVRQ-UHFFFAOYSA-N    		 Brc3c(Sc1nc2c(ncnc2n1CCCNC(C)C)N)cc4OCOc
    4c3; CC(C)NCCCn1c(Sc2cc3OCOc3cc2Br)nc4c(
    N)ncnc14; CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3
    cc4c(cc3Br)OCO4    		 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE
    26870 H65
    CHEMBL3819551
    ZINC000584905610    		 4 C19 H26 N4 InChI=1S/C19H26N4/c1-14-9
    -18(22-19(20)10-14)4-3-15
    -11-17(13-21-12-15)16-5-7
    -23(2)8-6-16/h9-13,16H,3-
    8H2,1-2H3,(H2,20,22);
    UTFTUBTWHNJKBO-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cnc2)C3CCN(CC3)C; C
    N1CCC(CC1)c2cncc(CCc3cc(C)cc(N)n3)c2    		 4-methyl-6-(2-(5-(1-methylpiperidin-4-yl)pyridin-3-yl)ethyl)pyridin-2-amine
    26871 H66 1 C21 H31 N5 O S2 InChI=1S/C21H31N5OS2/c1-2
    -14-6-7-15-16(12-14)29-20
    -18(15)19(22)24-21(25-20)
    28-13-17(27)23-8-11-26-9-
    4-3-5-10-26/h14H,2-13H2,1
    H3,(H,23,27)(H2,22,24,25)
    /t14-/m0/s1;
    CUJZAMRWOQMHTO-AWEZNQCLSA-N    		 CCC1CCc2c(sc3c2c(nc(n3)SCC(=O)NCCN4CCCCC
    4)N)C1; CC[CH]1CCc2c(C1)sc3nc(SCC(=O)NCC
    N4CCCCC4)nc(N)c23; CC[C@H]1CCc2c(C1)sc3n
    c(SCC(=O)NCCN4CCCCC4)nc(N)c23; Nc2nc(SCC
    (NCCN1CCCCC1)=O)nc4c2c3CCC(Cc3s4)CC; CC[
    C@H]1CCc2c(sc3c2c(nc(n3)SCC(=O)NCCN4CCCC
    C4)N)C1    		 2-{[(7S)-4-amino-7-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-[2-(piperidin-1-yl)ethyl]acetamide
    26872 H67 1 C30 H32 N4 O3 InChI=1S/C30H32N4O3/c1-22
    (37-18-17-33-15-6-3-7-16-
    33)27-21-32-34(28-20-26(3
    0(35)36)13-14-31-28)29(27
    )25-12-8-11-24(19-25)23-9
    -4-2-5-10-23/h2,4-5,8-14,
    19-22H,3,6-7,15-18H2,1H3,
    (H,35,36)/t22-/m0/s1;
    LYCMOOQJGJJWEY-QFIPXVFZSA-N    		 CC(c1cnn(c1c2cccc(c2)c3ccccc3)c4cc(ccn4)
    C(=O)O)OCCN5CCCCC5; C[C@H](OCCN1CCCCC1)c
    2cnn(c3cc(ccn3)C(O)=O)c2c4cccc(c4)c5cccc
    c5; C[CH](OCCN1CCCCC1)c2cnn(c3cc(ccn3)C(
    O)=O)c2c4cccc(c4)c5ccccc5; c4c(c(c2cc(c1
    ccccc1)ccc2)n(c3cc(C(=O)O)ccn3)n4)C(C)OC
    CN5CCCCC5; C[C@@H](c1cnn(c1c2cccc(c2)c3c
    cccc3)c4cc(ccn4)C(=O)O)OCCN5CCCCC5    		 2-[5-([1,1'-biphenyl]-3-yl)-4-{(1S)-1-[2-(piperidin-1-yl)ethoxy]ethyl}-1H-pyrazol-1-yl]pyridine-4-carboxylic acid
    26873 H68
    CHEMBL2334891
    ZINC000030725153    		 2 C20 H23 N O4 InChI=1S/C20H23NO4/c1-23-
    18-5-4-12-8-16-14-10-17(2
    2)19(24-2)9-13(14)6-7-21(
    16)11-15(12)20(18)25-3/h4
    -5,9-10,16,22H,6-8,11H2,1
    -3H3/t16-/m0/s1;
    KDFKJOFJHSVROC-INIZCTEOSA-N    		 COc1ccc2c(c1OC)CN3CCc4cc(c(cc4[C@@H]3C2)
    O)OC; COc1ccc2c(c1OC)CN3CCc4cc(c(cc4C3C2
    )O)OC; COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc
    (OC)c4OC; COc1cc2CCN3Cc4c(C[CH]3c2cc1O)c
    cc(OC)c4OC    		 Tetrahydrocolumbamine
    26874 H69
    CHEMBL5078993    		 1 C16 H15 Cl2 N3 O3 InChI=1S/C16H15Cl2N3O3/c1
    7-11-2-1-10(7-12(11)18)9-
    3-5-21(6-4-9)15(23)13-8-1
    4(22)20-16(24)19-13/h1-2,
    7-9H,3-6H2,(H2,19,20,22,2
    4);
    BOEMYMIXDCTGER-UHFFFAOYSA-N    		 c1cc(c(cc1C2CCN(CC2)C(=O)C3=CC(=O)NC(=O)
    N3)Cl)Cl; Clc1ccc(cc1Cl)C2CCN(CC2)C(=O)C
    3=CC(=O)NC(=O)N3; O=C(C1=CC(=O)NC(=O)N1)
    N1CCC(CC1)c1ccc(Cl)c(Cl)c1    		 6-[4-(3,4-dichlorophenyl)piperidine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
    26875 H6A 1 C29 H30 N4 O3 InChI=1S/C29H30N4O3/c34-2
    9(35)24-14-15-30-26(20-24
    )33-27(22-10-4-1-5-11-22)
    25(21-31-33)28(23-12-6-2-
    7-13-23)36-19-18-32-16-8-
    3-9-17-32/h1-2,4-7,10-15,
    20-21,28H,3,8-9,16-19H2,(
    H,34,35)/t28-/m1/s1;
    HAJRSCRWEDXEKU-MUUNZHRXSA-N    		 OC(=O)c1ccnc(c1)n2ncc([CH](OCCN3CCCCC3)c
    4ccccc4)c2c5ccccc5; OC(=O)c1ccnc(c1)n2nc
    c([C@H](OCCN3CCCCC3)c4ccccc4)c2c5ccccc5;
    C(=O)(O)c1ccnc(c1)n3c(c2ccccc2)c(cn3)C(
    c4ccccc4)OCCN5CCCCC5; c1ccc(cc1)c2c(cnn2
    c3cc(ccn3)C(=O)O)C(c4ccccc4)OCCN5CCCCC5;
    c1ccc(cc1)c2c(cnn2c3cc(ccn3)C(=O)O)[C@@
    H](c4ccccc4)OCCN5CCCCC5    		 2-(5-phenyl-4-{(R)-phenyl[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrazol-1-yl)pyridine-4-carboxylic acid
    26876 H6B 2 C8 H13 N O5 InChI=1S/C8H13NO5/c1-9-3-
    2(8(13)14)5(10)7(12)6(11)
    4(3)9/h2-7,10-12H,1H3,(H,
    13,14)/t2-,3-,4-,5-,6+,7+
    ,9+/m1/s1;
    UUIBNQLYUYNUOZ-FKAYCGLJSA-N    		 CN1[C@H]2[C@@H]1[C@@H]([C@H]([C@@H]([C@@
    H]2C(=O)O)O)O)O; CN1C2C1C(C(C(C2C(=O)O)O
    )O)O; CN1[C@H]2[C@H](O)[C@@H](O)[C@H](O)
    [C@@H]([C@@H]12)C(O)=O; CN1[CH]2[CH](O)[
    CH](O)[CH](O)[CH]([CH]12)C(O)=O    		 (1~{R},2~{R},3~{R},4~{S},5~{S},6~{R})-7-methyl-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid
    26877 H6D 2 C14 H9 F3 N2 O3 S InChI=1S/C14H9F3N2O3S/c1-
    23(21)12-6-11(19-13(20)10
    (12)7-18)8-3-2-4-9(5-8)22
    -14(15,16)17/h2-6H,1H3,(H
    ,19,20)/t23-/m1/s1;
    LDLFTWUQLJNHAW-HSZRJFAPSA-N    		 C[S@@](=O)C1=C(C(=O)NC(=C1)c2cccc(c2)OC(
    F)(F)F)C#N; N#CC2=C(C=C(c1cccc(OC(F)(F)F
    )c1)NC2=O)S(=O)C; C[S](=O)C1=C(C#N)C(=O)
    NC(=C1)c2cccc(OC(F)(F)F)c2; C[S@@](=O)C1
    =C(C#N)C(=O)NC(=C1)c2cccc(OC(F)(F)F)c2;
    CS(=O)C1=C(C(=O)NC(=C1)c2cccc(c2)OC(F)(F
    )F)C#N    		 4-[(R)-methylsulfinyl]-2-oxo-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydropyridine-3-carbonitrile
    26878 H6E
    ZINC000097166197    		 2 C15 H27 N O3 S InChI=1S/C15H27NO3S/c17-2
    0(18,12-14-5-4-10-19-11-1
    4)16-9-8-15(13-16)6-2-1-3
    -7-15/h14H,1-13H2/t14-/m1
    /s1;
    IRCQTRJXJMLOAH-CQSZACIVSA-N    		 O=[S](=O)(C[CH]1CCCOC1)N2CCC3(CCCCC3)C2;
    O=[S](=O)(C[C@@H]1CCCOC1)N2CCC3(CCCCC3)
    C2; C1CCC2(CC1)CCN(C2)S(=O)(=O)CC3CCCOC3
    ; C1CCC2(CC1)CCN(C2)S(=O)(=O)C[C@@H]3CCC
    OC3    		 2-[[(3~{R})-oxan-3-yl]methylsulfonyl]-2-azaspiro[4.5]decane
    26879 H6F
    CHEMBL5203574    		 1 C30 H40 N4 O5 InChI=1S/C30H40N4O5/c1-18
    (2)14-25(29(38)32-24(17-3
    5)16-22-10-7-13-31-27(22)
    36)33-30(39)26(19(3)4)34-
    28(37)23-12-11-20-8-5-6-9
    -21(20)15-23/h5-6,8-9,11-
    12,15,17-19,22,24-26H,7,1
    0,13-14,16H2,1-4H3,(H,31,
    36)(H,32,38)(H,33,39)(H,3
    4,37)/t22-,24-,25-,26-/m0
    /s1;
    VUMQTHGFOAZOLH-GKXKVECMSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1
    =O)C=O)NC(=O)[C@H](C(C)C)NC(=O)c2ccc3ccc
    cc3c2; CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1
    ccc2ccccc2c1)C(C)C)C(=O)N[C@@H](C[C@@H]3
    CCCNC3=O)C=O; CC(C)CC(C(=O)NC(CC1CCCNC1=
    O)C=O)NC(=O)C(C(C)C)NC(=O)c2ccc3ccccc3c2
    ; CC(C)C[CH](NC(=O)[CH](NC(=O)c1ccc2cccc
    c2c1)C(C)C)C(=O)N[CH](C[CH]3CCCNC3=O)C=O    		 ~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]naphthalene-2-carboxamide
    26880 H6G
    CHEMBL4283844    		 1 C20 H24 N6 O3 InChI=1S/C20H24N6O3/c1-2-
    18(27)26-11-5-10-25(12-13
    -26)17-14-16(22-9-7-19(28
    )29)23-20(24-17)15-6-3-4-
    8-21-15/h2-4,6,8,14H,1,5,
    7,9-13H2,(H,28,29)(H,22,2
    3,24);
    GQZPLTPYSQYTFB-UHFFFAOYSA-N    		 C=CC(=O)N1CCCN(CC1)c2cc(nc(n2)c3ccccn3)N
    CCC(=O)O; C1CCN(CCN1C(=O)/C=C)c2cc(NCCC(
    =O)O)nc(n2)c3ccccn3; OC(=O)CCNc1cc(nc(n1
    )c2ccccn2)N3CCCN(CC3)C(=O)C=C    		 N-[6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]-beta-alanine
    26881 H6H 1 C30 H39 N9 O3 InChI=1S/C30H39N9O3/c1-37
    (2)27-23-18-24(29(42)38(1
    9-26(33)41)15-6-5-13-31)3
    9(16-12-25(32)40)28(23)36
    -30(35-27)34-14-11-20-9-1
    0-21-7-3-4-8-22(21)17-20/
    h3-4,7-10,17-18H,5-6,11-1
    6,19,31H2,1-2H3,(H2,32,40
    )(H2,33,41)(H,34,35,36);
    WDNXQKSPKHPWGU-UHFFFAOYSA-N    		 CN(C)c1c2cc(n(c2nc(n1)NCCc3ccc4ccccc4c3)
    CCC(=O)N)C(=O)N(CCCCN)CC(=O)N; CN(C)c1nc
    (NCCc2ccc3ccccc3c2)nc4n(CCC(N)=O)c(cc14)
    C(=O)N(CCCCN)CC(N)=O    		 ~{N}-(4-azanylbutyl)-~{N}-(2-azanyl-2-oxidanylidene-ethyl)-7-(3-azanyl-3-oxidanylidene-propyl)-4-(dimethylamino)-2-(2-naphthalen-2-ylethylamino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
    26882 H6I 2 C18 H17 N O7 S2 InChI=1S/C18H17NO7S2/c20-
    18(21)16-9-8-13(12-4-1-2-
    5-12)10-17(16)19-27(22,23
    )14-6-3-7-15(11-14)28(24,
    25)26/h3-4,6-11,19H,1-2,5
    H2,(H,20,21)(H,24,25,26);
    RWEPOFSCKPELAA-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)(=O)O)S(=O)(=O)Nc2cc(ccc
    2C(=O)O)C3=CCCC3; OC(=O)c1ccc(cc1N[S](=O
    )(=O)c2cccc(c2)[S](O)(=O)=O)C3=CCCC3    		 4-(cyclopenten-1-yl)-2-[(3-sulfophenyl)sulfonylamino]benzoic acid
    26883 H6J
    CHEMBL4294426    		 1 C19 H24 N6 O4 S InChI=1S/C19H24N6O4S/c1-2
    -30(28,29)25-11-5-10-24(1
    2-13-25)17-14-16(21-9-7-1
    8(26)27)22-19(23-17)15-6-
    3-4-8-20-15/h2-4,6,8,14H,
    1,5,7,9-13H2,(H,26,27)(H,
    21,22,23);
    CPNWZGJHUIZVEZ-UHFFFAOYSA-N    		 C=CS(=O)(=O)N1CCCN(CC1)c2cc(nc(n2)c3cccc
    n3)NCCC(=O)O; OC(=O)CCNc1cc(nc(n1)c2cccc
    n2)N3CCCN(CC3)[S](=O)(=O)C=C; C1CCN(CCN1
    S([C@H]=C)(=O)=O)c3cc(NCCC(=O)O)nc(c2ccc
    cn2)n3    		 N-{6-[4-(ethenylsulfonyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine
    26884 H6K
    ZINC000071788698    		 1 C15 H11 N7 O InChI=1S/C15H11N7O/c16-7-
    11-8-18-14(9-17-11)20-15(
    23)19-13-6-12(21-22-13)10
    -4-2-1-3-5-10/h1-6,8-9H,(
    H3,18,19,20,21,22,23);
    CUGADHZZTWSNMF-UHFFFAOYSA-N    		 O=C(Nc1cc([nH]n1)c2ccccc2)Nc3cnc(cn3)C#N
    ; c1ccc(cc1)c2cc(n[nH]2)NC(=O)Nc3cnc(cn3
    )C#N; O=C(Nc2nnc(c1ccccc1)c2)Nc3ncc(C#N)
    nc3    		 1-(5-cyanopyrazin-2-yl)-3-(5-phenyl-1H-pyrazol-3-yl)urea
    26885 H6L
    CHEMBL5205787    		 2 C26 H37 N5 O7 InChI=1S/C26H37N5O7/c1-15
    (2)12-21(25(35)28-19(14-3
    2)13-18-6-5-11-27-23(18)3
    3)29-26(36)22(16(3)4)30-2
    4(34)17-7-9-20(10-8-17)31
    (37)38/h7-10,14-16,18-19,
    21-22H,5-6,11-13H2,1-4H3,
    (H,27,33)(H,28,35)(H,29,3
    6)(H,30,34)/t18-,19-,21-,
    22-/m0/s1;
    UUOJCIYWLMPKQE-LGGPRVQUSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1
    =O)C=O)NC(=O)[C@H](C(C)C)NC(=O)c2ccc(cc2
    )[N+](=O)[O-]; CC(C)CC(C(=O)NC(CC1CCCNC1
    =O)C=O)NC(=O)C(C(C)C)NC(=O)c2ccc(cc2)[N+
    ](=O)[O-]; CC(C)C[CH](NC(=O)[CH](NC(=O)c
    1ccc(cc1)[N+]([O-])=O)C(C)C)C(=O)N[CH](C
    [CH]2CCCNC2=O)C=O; CC(C)C[C@H](NC(=O)[C@
    @H](NC(=O)c1ccc(cc1)[N+]([O-])=O)C(C)C)C
    (=O)N[C@@H](C[C@@H]2CCCNC2=O)C=O    		 ~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-4-nitro-benzamide
    26886 H6M 1 C19 H24 N6 O4 InChI=1S/C19H24N6O4/c26-1
    3-17(27)25-9-3-8-24(10-11
    -25)16-12-15(21-7-5-18(28
    )29)22-19(23-16)14-4-1-2-
    6-20-14/h1-2,4,6,12,26H,3
    ,5,7-11,13H2,(H,28,29)(H,
    21,22,23);
    BFXYLSMGFITUJF-UHFFFAOYSA-N    		 OCC(=O)N1CCCN(CC1)c2cc(NCCC(O)=O)nc(n2)c
    3ccccn3; C(=O)(O)CCNc2cc(N1CCCN(C(=O)CO)
    CC1)nc(n2)c3ccccn3; c1ccnc(c1)c2nc(cc(n2
    )N3CCCN(CC3)C(=O)CO)NCCC(=O)O    		 N-{6-[4-(hydroxyacetyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine;
    hydrolysis product of 3-((6-(4-(2-cyano-3-methylbut-2-enoyl)-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid
    26887 H6N
    CHEMBL222021
    DB11268
    ZINC000000013245    		 12 C7 H6 O3 InChI=1S/C7H6O3/c8-4-5-1-
    2-6(9)7(10)3-5/h1-4,9-10H;
    IBGBGRVKPALMCQ-UHFFFAOYSA-N    		 c1cc(c(cc1C=O)O)O; Oc1ccc(C=O)cc1O Protocatechuic aldehyde
    26888 H6O 1 C19 H28 N4 O4 InChI=1S/C19H28N4O4/c1-2-
    15-17(18(20)23-19(21)22-1
    5)27-11-5-10-26-16-7-4-3-
    6-13(16)8-9-14(25)12-24/h
    3-4,6-7,14,24-25H,2,5,8-1
    2H2,1H3,(H4,20,21,22,23)/
    t14-/m0/s1;
    OLZJTRCFEVMRFD-AWEZNQCLSA-N    		 CCc1nc(N)nc(N)c1OCCCOc2ccccc2CC[C@H](O)C
    O; CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CC[C@@
    H](CO)O; CCc1nc(N)nc(N)c1OCCCOc2ccccc2CC
    [CH](O)CO; CCc1nc(N)nc(N)c1OCCCOc1ccccc1
    CCC(O)CO; CCc1c(c(nc(n1)N)N)OCCCOc2ccccc
    2CCC(CO)O    		 (2S)-4-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)butane-1,2-diol
    26889 H6P
    CHEMBL145233
    ZINC000008436838    		 51 C5 H12 O8 P2 InChI=1S/C5H12O8P2/c1-5(4
    -6)2-3-12-15(10,11)13-14(
    7,8)9/h2,6H,3-4H2,1H3,(H,
    10,11)(H2,7,8,9)/b5-2+;
    MDSIZRKJVDMQOQ-GORDUTHDSA-N    		 CC(=CCOP(=O)(O)OP(=O)(O)O)CO; O=P(O)(O)O
    P(=O)(OC\C=C(/C)CO)O; CC(CO)=CCO[P](O)(=
    O)O[P](O)(O)=O; C/C(=C\CO[P@@](=O)(O)OP(
    =O)(O)O)/CO; C\C(CO)=C/CO[P](O)(=O)O[P](
    O)(O)=O    		 (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate
    26890 H6Q 1 C9 H19 O11 P InChI=1S/C9H19O11P/c1-3(8
    (13)14)19-21(16,17)20-7-6
    (12)5(11)4(2-10)18-9(7)15
    /h3-15H,2H2,1H3,(H,16,17)
    /t3-,4+,5+,6-,7+,9+/m0/s1;
    SILWFZFNYLTARD-AVLLYLPDSA-N    		 C[C@@H](C(O)O)OP(=O)(O)O[C@@H]1[C@H]([C@
    @H]([C@H](O[C@H]1O)CO)O)O; CC(C(O)O)OP(=
    O)(O)OC1C(C(C(OC1O)CO)O)O; C[CH](O[P](O)
    (=O)O[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O)
    C(O)O; C[C@H](O[P](O)(=O)O[C@H]1[C@H](O)
    O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)O    		 2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-beta-D-glucopyranose;
    [(2~{S})-1,1-bis(oxidanyl)propan-2-yl] [(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate;
    2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-beta-D-glucose;
    2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-D-glucose;
    2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-glucose
    26891 H6R
    CHEMBL5180964    		 1 C21 H23 N3 O4 InChI=1S/C21H23N3O4/c1-2-
    6-18(24-19(26)10-9-15-7-4
    -3-5-8-15)21(28)23-17(14-
    25)13-16-11-12-22-20(16)2
    7/h1,3-5,7-10,14,16-18H,6
    ,11-13H2,(H,22,27)(H,23,2
    8)(H,24,26)/b10-9+/t16-,1
    7-,18-/m0/s1;
    QZMKOYAKHMOPIL-GIGACSBGSA-N    		 C#CC[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)
    C=O)NC(=O)/C=C/c2ccccc2; O=C[CH](C[CH]1C
    CNC1=O)NC(=O)[CH](CC#C)NC(=O)C=Cc2ccccc2
    ; C#CCC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)C=C
    c2ccccc2; O=C[C@H](C[C@@H]1CCNC1=O)NC(=O
    )[C@H](CC#C)NC(=O)/C=C/c2ccccc2    		 (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide
    26892 H6S 1 C22 H23 Cl N2 O3 S InChI=1S/C22H23ClN2O3S/c1
    -25-11-4-5-14(25)9-12-28-
    20(15-6-2-3-7-17(15)23)19
    -13-18-21(29-19)16(22(26)
    27)8-10-24-18/h2-3,6-8,10
    ,13-14,20H,4-5,9,11-12H2,
    1H3,(H,26,27)/t14-,20+/m0
    /s1;
    CKHGFLIUOABPPV-VBKZILBWSA-N    		 CN1CCC[CH]1CCO[CH](c2sc3c(c2)nccc3C(O)=O
    )c4ccccc4Cl; c1(ccccc1C(OCCC2CCCN2C)c3sc
    4c(c3)nccc4C(=O)O)Cl; CN1CCC[C@H]1CCO[C@
    H](c2ccccc2Cl)c3cc4c(s3)c(ccn4)C(=O)O; C
    N1CCC[C@H]1CCO[C@@H](c2sc3c(c2)nccc3C(O)
    =O)c4ccccc4Cl; CN1CCCC1CCOC(c2ccccc2Cl)c
    3cc4c(s3)c(ccn4)C(=O)O    		 2-[(R)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid
    26893 H6T 1 C22 H23 Cl N2 O3 S InChI=1S/C22H23ClN2O3S/c1
    -25-11-4-5-14(25)9-12-28-
    20(15-6-2-3-7-17(15)23)19
    -13-18-21(29-19)16(22(26)
    27)8-10-24-18/h2-3,6-8,10
    ,13-14,20H,4-5,9,11-12H2,
    1H3,(H,26,27)/t14-,20-/m0
    /s1;
    CKHGFLIUOABPPV-XOBRGWDASA-N    		 CN1CCC[CH]1CCO[CH](c2sc3c(c2)nccc3C(O)=O
    )c4ccccc4Cl; CN1CCC[C@H]1CCO[C@@H](c2ccc
    cc2Cl)c3cc4c(s3)c(ccn4)C(=O)O; CN1CCC[C@
    H]1CCO[C@H](c2sc3c(c2)nccc3C(O)=O)c4cccc
    c4Cl; c1(c(cccc1)C(c2sc3c(c2)nccc3C(=O)O
    )OCCC4CCCN4C)Cl; CN1CCCC1CCOC(c2ccccc2Cl
    )c3cc4c(s3)c(ccn4)C(=O)O    		 2-[(S)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid
    26894 H6U
    CHEMBL2095212
    DB08893
    ZINC000001996784    		 1 C21 H24 N4 O2 S InChI=1S/C21H24N4O2S/c22-
    21-25-18(14-28-21)12-20(2
    7)24-17-8-6-15(7-9-17)10-
    11-23-13-19(26)16-4-2-1-3
    -5-16/h1-9,14,19,23,26H,1
    0-13H2,(H2,22,25)(H,24,27
    )/t19-/m0/s1;
    PBAPPPCECJKMCM-IBGZPJMESA-N    		 c1ccc(cc1)[C@H](CNCCc2ccc(cc2)NC(=O)Cc3c
    sc(n3)N)O; Nc1scc(CC(=O)Nc2ccc(CCNC[CH](
    O)c3ccccc3)cc2)n1; c1ccc(cc1)C(CNCCc2ccc
    (cc2)NC(=O)Cc3csc(n3)N)O; Nc1scc(CC(=O)N
    c2ccc(CCNC[C@H](O)c3ccccc3)cc2)n1    		 2-(2-azanyl-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide
    26895 H6V 1 C22 H25 N3 O3 S InChI=1S/C22H25N3O3S/c23-
    16-6-4-5-15(13-16)20(28-1
    2-11-25-9-2-1-3-10-25)19-
    14-18-21(29-19)17(22(26)2
    7)7-8-24-18/h4-8,13-14,20
    H,1-3,9-12,23H2,(H,26,27)
    /t20-/m1/s1;
    FTKYSFLMVOPKTH-HXUWFJFHSA-N    		 c1cc(cc(c1)N)C(c2cc3c(s2)c(ccn3)C(=O)O)O
    CCN4CCCCC4; Nc1cccc(c1)[C@@H](OCCN2CCCCC
    2)c3sc4c(c3)nccc4C(O)=O; c1cc(cc(c1)N)[C
    @H](c2cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4;
    Nc1cccc(c1)[CH](OCCN2CCCCC2)c3sc4c(c3)n
    ccc4C(O)=O; C(=O)(O)c2c1sc(cc1ncc2)C(OCC
    N3CCCCC3)c4cccc(c4)N    		 2-{(R)-(3-aminophenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
    26896 H6W
    CHEMBL4561280    		 2 C18 H21 N5 O2 InChI=1S/C18H21N5O2/c1-22
    (2)8-3-7-19-17-6-9-23-18(
    21-17)14(11-20-23)13-4-5-
    15-16(10-13)25-12-24-15/h
    4-6,9-11H,3,7-8,12H2,1-2H
    3,(H,19,21);
    DQYRQFLRDJTHQM-UHFFFAOYSA-N    		 CN(C)CCCNc1ccn2c(n1)c(cn2)c3ccc4c(c3)OCO
    4; CN(C)CCCNc1ccn2ncc(c3ccc4OCOc4c3)c2n1    		 ~{N}-[3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine
    26897 H6X
    CHEMBL4756275    		 1 C31 H42 N6 O3 InChI=1S/C31H42N6O3/c1-35
    -13-15-36(16-14-35)26-9-1
    1-37(12-10-26)29-8-7-25(1
    9-30(29)40-4)34-31-32-21-
    24(22-33-31)6-5-23-17-27(
    38-2)20-28(18-23)39-3/h7-
    8,17-22,26H,5-6,9-16H2,1-
    4H3,(H,32,33,34);
    KTAFHTVOQVOCCA-UHFFFAOYSA-N    		 COc1cc(CCc2cnc(Nc3ccc(N4CCC(CC4)N5CCN(C)
    CC5)c(OC)c3)nc2)cc(OC)c1; CN1CCN(CC1)C2C
    CN(CC2)c3ccc(cc3OC)Nc4ncc(cn4)CCc5cc(cc(
    c5)OC)OC    		 5-[2-(3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
    26898 H6Y
    CHEMBL4449132
    ZINC000139919582    		 1 C10 H16 N5 O14 P3 InChI=1S/C10H16N5O14P3/c1
    1-7-4-8(13-2-12-7)15(10(1
    8)14-4)9-6(17)5(16)3(27-9
    )1-26-31(22,23)29-32(24,2
    5)28-30(19,20)21/h2-3,5-6
    ,9,16-17H,1H2,(H,14,18)(H
    ,22,23)(H,24,25)(H2,11,12
    ,13)(H2,19,20,21)/t3-,5-,
    6-,9-/m1/s1;
    CAIHKAFUTAIAPY-UUOKFMHZSA-N    		 Nc1ncnc2N([C@@H]3O[C@H](CO[P](O)(=O)O[P]
    (O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=
    O)Nc12; c1nc(c2c(n1)N(C(=O)N2)C3C(C(C(O3
    )COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N; c1
    nc(c2c(n1)N(C(=O)N2)[C@H]3[C@@H]([C@@H](
    [C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
    )O)N; Nc1ncnc2N([CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)C(=
    O)Nc12    		 8-OXO-ADENOSINE-5'-TRIPHOSPHATE
    26899 H6Z 1 C9 H19 O11 P InChI=1S/C9H19O11P/c1-3(8
    (13)14)19-21(16,17)20-7-6
    (12)5(11)4(2-10)18-9(7)15
    /h3-15H,2H2,1H3,(H,16,17)
    /t3-,4+,5+,6-,7+,9-/m0/s1;
    SILWFZFNYLTARD-MRXKBSKTSA-N    		 C[C@H](O[P](O)(=O)O[C@H]1[C@@H](O)O[C@H]
    (CO)[C@@H](O)[C@@H]1O)C(O)O; CC(C(O)O)OP
    (=O)(O)OC1C(C(C(OC1O)CO)O)O; C[C@@H](C(O
    )O)OP(=O)(O)O[C@@H]1[C@H]([C@@H]([C@H](O
    [C@@H]1O)CO)O)O; C[CH](O[P](O)(=O)O[CH]1
    [CH](O)O[CH](CO)[CH](O)[CH]1O)C(O)O    		 2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose;
    [(2~{S})-1,1-bis(oxidanyl)propan-2-yl] [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate;
    2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-alpha-D-glucose;
    2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-D-glucose;
    2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-glucose
    26900 H70
    CHEMBL1738810
    ZINC000066156754    		 2 C10 H4 Br3 Cl2 N O InChI=1S/C10H4Br3Cl2NO/c1
    1-6-7(12)10(13)16-8(6)4-1
    -3(14)2-5(15)9(4)17/h1-2,
    16-17H;
    KMUJMUQZYHMNDR-UHFFFAOYSA-N    		 Brc2c(c1cc(Cl)cc(Cl)c1O)nc(Br)c2Br; c1c(
    cc(c(c1c2c(c(c([nH]2)Br)Br)Br)O)Cl)Cl; O
    c1c(Cl)cc(Cl)cc1c2[nH]c(Br)c(Br)c2Br    		 2,4-DICHLORO-6-(3,4,5-TRIBROMO-1H-PYRROL-2-YL)PHENOL;
    TRIBROMODICHLOROPSEUDILIN
    26901 H71
    CHEMBL200102
    DB12638
    ZINC000013679213    		 4 C18 H21 I N6 O2 S InChI=1S/C18H21IN6O2S/c1-
    10(2)21-4-3-5-25-17-15(16
    (20)22-8-23-17)24-18(25)2
    8-14-7-13-12(6-11(14)19)2
    6-9-27-13/h6-8,10,21H,3-5
    ,9H2,1-2H3,(H2,20,22,23);
    SUPVGFZUWFMATN-UHFFFAOYSA-N    		 CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3I)
    OCO4; CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc4c(
    N)ncnc14; Ic3cc4OCOc4cc3Sc1nc2c(ncnc2n1C
    CCNC(C)C)N    		 8-[(6-IODO-1,3-BENZODIOXOL-5-YL)THIO]-9-[3-(ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE
    26902 H72
    CHEMBL4570029    		 1 C19 H16 N6 O InChI=1S/C19H16N6O/c20-18
    (26)15-5-3-14(4-6-15)16-1
    2-23-25-9-7-17(24-19(16)2
    5)22-11-13-2-1-8-21-10-13
    /h1-10,12H,11H2,(H2,20,26
    )(H,22,24);
    LMGXQBQAUALFTB-UHFFFAOYSA-N    		 NC(=O)c1ccc(cc1)c2cnn3ccc(NCc4cccnc4)nc2
    3; c1cc(cnc1)CNc2ccn3c(n2)c(cn3)c4ccc(cc
    4)C(=O)N    		 4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
    26903 H73
    CHEMBL4783114    		 6 C27 H36 N12 O7 S InChI=1S/C27H36N12O7S/c1-
    27(2)18(34-15-20(37-27)35
    -26(29)36-22(15)42)23(43)
    30-4-6-38-5-3-11(7-12(38)
    25(44)45)47-8-13-16(40)17
    (41)24(46-13)39-10-33-14-
    19(28)31-9-32-21(14)39/h9
    -13,16-17,24,40-41H,3-8H2
    ,1-2H3,(H,30,43)(H,44,45)
    (H2,28,31,32)(H4,29,35,36
    ,37,42)/t11-,12-,13-,16-,
    17-,24-/m1/s1;
    DFLAELLQWVMGCU-NERDUYAPSA-N    		 C(O)(C4CC(SCC3C(O)C(O)C(n2cnc1c2ncnc1N)O
    3)CCN4CCNC(=O)C=6C(C)(C)NC5=C(C(=O)NC(=N
    5)N)N=6)=O; CC1(C(=NC2=C(N1)N=C(NC2=O)N)
    C(=O)NCCN3CCC(CC3C(=O)O)SCC4C(C(C(O4)n5c
    nc6c5ncnc6N)O)O)C; CC1(C)NC2=C(N=C1C(=O)
    NCCN3CC[CH](C[CH]3C(O)=O)SC[CH]4O[CH]([C
    H](O)[CH]4O)n5cnc6c(N)ncnc56)C(=O)NC(=N2
    )N; CC1(C)NC2=C(N=C1C(=O)NCCN3CC[C@H](C[
    C@@H]3C(O)=O)SC[C@H]4O[C@H]([C@H](O)[C@@
    H]4O)n5cnc6c(N)ncnc56)C(=O)NC(=N2)N; CC1
    (C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCCN3CC[C@
    H](C[C@@H]3C(=O)O)SC[C@@H]4[C@H]([C@H]([
    C@@H](O4)n5cnc6c5ncnc6N)O)O)C    		 5'-S-[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]-5'-thioadenosine
    26904 H74 1 C25 H27 N3 O4 S InChI=1S/C25H27N3O4S/c1-2
    -22(29)27-18-8-6-7-17(15-
    18)23(32-14-13-28-11-4-3-
    5-12-28)21-16-20-24(33-21
    )19(25(30)31)9-10-26-20/h
    2,6-10,15-16,23H,1,3-5,11
    -14H2,(H,27,29)(H,30,31)/
    t23-/m1/s1;
    GFSKHNOSSPZNTP-HSZRJFAPSA-N    		 C=CC(=O)Nc1cccc(c1)[C@H](c2cc3c(s2)c(ccn
    3)C(=O)O)OCCN4CCCCC4; OC(=O)c1ccnc2cc(sc
    12)[C@H](OCCN3CCCCC3)c4cccc(NC(=O)C=C)c4
    ; C=CC(=O)Nc1cccc(c1)C(c2cc3c(s2)c(ccn3)
    C(=O)O)OCCN4CCCCC4; OC(=O)c1ccnc2cc(sc12
    )[CH](OCCN3CCCCC3)c4cccc(NC(=O)C=C)c4; [
    C@H](C(=O)Nc4cccc(C(c2cc1c(c(C(=O)O)ccn1
    )s2)OCCN3CCCCC3)c4)=C    		 2-{(R)-[3-(acryloylamino)phenyl][2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
    26905 H75
    ZINC000095920770    		 1 C13 H13 Br N2 O InChI=1S/C13H13BrN2O/c14-
    10-4-6-11(7-5-10)16-9-12-
    3-1-2-8-15(12)13(16)17/h4
    -7,9H,1-3,8H2;
    GFAHDFVNRDEGGX-UHFFFAOYSA-N    		 Brc1ccc(cc1)N2C=C3N(C2=O)CCCC3; Brc1ccc(
    cc1)N2C=C3CCCCN3C2=O; c1cc(ccc1N2C=C3CCC
    CN3C2=O)Br    		 2-(4-bromophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3(2H)-one
    26906 H76
    ZINC000098208989    		 4 C7 H11 N O2 InChI=1S/C7H11NO2/c1-3-5-
    7(10)6(9)4(2)8-5/h1,4-10H
    ,2H3/t4-,5-,6+,7-/m0/s1;
    GZJFMFYHQIVXNV-YTLHQDLWSA-N    		 C[C@@H]1N[C@@H](C#C)[C@H](O)[C@@H]1O; CC
    1C(C(C(N1)C#C)O)O; C[C@H]1[C@H]([C@H]([C
    @@H](N1)C#C)O)O; C(#C)C1NC(C)C(O)C1O; C[
    CH]1N[CH](C#C)[CH](O)[CH]1O    		 (2S,3S,4R,5S)-2-ethynyl-5-methylpyrrolidine-3,4-diol
    26907 H77 1 C28 H34 N4 O4 S InChI=1S/C28H34N4O4S/c1-3
    1(2)13-7-10-25(33)30-21-9
    -6-8-20(18-21)26(36-17-16
    -32-14-4-3-5-15-32)24-19-
    23-27(37-24)22(28(34)35)1
    1-12-29-23/h6-12,18-19,26
    H,3-5,13-17H2,1-2H3,(H,30
    ,33)(H,34,35)/b10-7+/t26-
    /m1/s1;
    KIIDGZQVWULCMZ-GYAHLDOBSA-N    		 CN(C)C\C=C\C(=O)Nc1cccc(c1)[C@@H](OCCN2C
    CCCC2)c3sc4c(c3)nccc4C(O)=O; CN(C)C/C=C/
    C(=O)Nc1cccc(c1)[C@H](c2cc3c(s2)c(ccn3)C
    (=O)O)OCCN4CCCCC4; C(=O)(O)c2c1sc(cc1ncc
    2)C(c3cc(ccc3)NC(=O)[C@H]=[C@H]CN(C)C)OC
    CN4CCCCC4; CN(C)CC=CC(=O)Nc1cccc(c1)C(c2
    cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4; CN(C)
    CC=CC(=O)Nc1cccc(c1)[CH](OCCN2CCCCC2)c3s
    c4c(c3)nccc4C(O)=O    		 2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
    26908 H78
    CHEMBL3410460
    ZINC000261173999    		 1 C34 H36 N2 O18 P4 S2 InChI=1S/C34H36N2O18P4S2/
    c37-33(55(39,40)41,56(42,
    43)44)21-23-6-1-8-25(16-2
    3)27-10-3-12-29(18-27)35-
    59(51,52)31-14-5-15-32(20
    -31)60(53,54)36-30-13-4-1
    1-28(19-30)26-9-2-7-24(17
    -26)22-34(38,57(45,46)47)
    58(48,49)50/h1-20,35-38H,
    21-22H2,(H2,39,40,41)(H2,
    42,43,44)(H2,45,46,47)(H2
    ,48,49,50);
    UKSQFLAKPJZXNT-UHFFFAOYSA-N    		 O=S(=O)(Nc2cc(c1cccc(c1)CC(O)(P(=O)(O)O)
    P(=O)(O)O)ccc2)c3cccc(c3)S(=O)(=O)Nc5cc(
    c4cccc(c4)CC(O)(P(=O)(O)O)P(=O)(O)O)ccc5
    ; c1cc(cc(c1)c2cccc(c2)NS(=O)(=O)c3cccc(
    c3)S(=O)(=O)Nc4cccc(c4)c5cccc(c5)CC(O)(P
    (=O)(O)O)P(=O)(O)O)CC(O)(P(=O)(O)O)P(=O)
    (O)O; OC(Cc1cccc(c1)c2cccc(N[S](=O)(=O)c
    3cccc(c3)[S](=O)(=O)Nc4cccc(c4)c5cccc(CC
    (O)([P](O)(O)=O)[P](O)(O)=O)c5)c2)([P](O
    )(O)=O)[P](O)(O)=O    		 [1-oxidanyl-2-[3-[3-[[3-[[3-[3-(2-oxidanyl-2,2-diphosphono-ethyl)phenyl]phenyl]sulfamoyl]phenyl]sulfonylamino]phenyl]phenyl]-1-phosphono-ethyl]phosphonic acid
    26909 H79 4 C20 H15 Fe N4 O2 InChI=1S/C15H19N4O2.C5H5.
    Fe/c1-10-14(20)15(21)13(1
    6-10)12-9-19(18-17-12)8-4
    -7-11-5-2-3-6-11;1-2-4-5-
    3-1;/h2-7,9-10,13-16,20-2
    1H,8H2,1H3;1-5H;/b7-4+;;/
    t10-,13-,14+,15-;;/m0../s
    1;
    FQODPMWJAJVXMD-YCHRPOLYSA-N    		 C[C@H]1[C@H]([C@H]([C@@H](N1)c2cn(nn2)C/
    C=C/C34[C]5[Fe]3678912([C]5[C]6[C]74)[C]
    3[C]8[C]9[C]1[C]23)O)O; CC1C(C(C(N1)c2cn
    (nn2)CC=CC34[C]5[Fe]3678912([C]5[C]6[C]7
    4)[C]3[C]8[C]9[C]1[C]23)O)O; C[C@@H]1N[C
    @H]([C@H](O)[C@@H]1O)c2cn(C\C=C\C3([Fe])
    CCCC3)nn2.C4CCCC4; C[CH]1N[CH]([CH](O)[C
    H]1O)c2cn(CC=CC3([Fe])CCCC3)nn2.C4CCCC4    		 [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-1-{3-[4-(3,4-dihydroxy-5-methylpyrrolidin-2-yl)-1H-1,2,3-triazol-1-yl]prop-1-en-1-yl}cyclopentadienyl]iron
    26910 H7A 2 C16 H16 F N O6 S InChI=1S/C16H16FNO6S/c1-8
    -14(16(19)20)15(9(2)24-8)
    25(21,22)18-12-5-6-23-13-
    4-3-10(17)7-11(12)13/h3-4
    ,7,12,18H,5-6H2,1-2H3,(H,
    19,20)/t12-/m1/s1;
    YXLDXDUEWBKCKU-GFCCVEGCSA-N    		 Cc1oc(C)c(c1C(O)=O)[S](=O)(=O)N[CH]2CCOc
    3ccc(F)cc23; Cc1c(c(c(o1)C)S(=O)(=O)N[C@
    @H]2CCOc3c2cc(cc3)F)C(=O)O; Cc1c(c(c(o1)
    C)S(=O)(=O)NC2CCOc3c2cc(cc3)F)C(=O)O; Cc
    1oc(C)c(c1C(O)=O)[S](=O)(=O)N[C@@H]2CCOc
    3ccc(F)cc23; C2CC(c1c(ccc(c1)F)O2)NS(c3c
    (c(C)oc3C)C(O)=O)(=O)=O    		 4-{[(4R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-4-yl]sulfamoyl}-2,5-dimethylfuran-3-carboxylic acid
    26911 H7B 3 C27 H31 Cl N6 O2 InChI=1S/C27H31ClN6O2/c1-
    17-30-31-27-23(16-25(35)3
    3-13-11-20(12-14-33)32(2)
    3)29-26(18-5-7-19(28)8-6-
    18)22-15-21(36-4)9-10-24(
    22)34(17)27/h5-10,15,20,2
    3H,11-14,16H2,1-4H3/t23-/
    m0/s1;
    TWEGKGBKRSDRFW-QHCPKHFHSA-N    		 COc1ccc2n3c(C)nnc3[CH](CC(=O)N4CCC(CC4)N
    (C)C)N=C(c5ccc(Cl)cc5)c2c1; Cc1nnc2n1-c3
    ccc(cc3C(=N[C@H]2CC(=O)N4CCC(CC4)N(C)C)c
    5ccc(cc5)Cl)OC; Cc1nnc2n1-c3ccc(cc3C(=NC
    2CC(=O)N4CCC(CC4)N(C)C)c5ccc(cc5)Cl)OC;
    COc1ccc2n3c(C)nnc3[C@H](CC(=O)N4CCC(CC4)
    N(C)C)N=C(c5ccc(Cl)cc5)c2c1    		 2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone
    26912 H7C 1 C20 H22 N2 O2 S InChI=1S/C20H22N2O2S/c1-2
    3-13-3-5-18-16(11-13)20(2
    5-15-7-9-21-10-8-15)17-12
    -14(24-2)4-6-19(17)22-18/
    h3-6,11-12,15,21H,7-10H2,
    1-2H3;
    ZXEZPSYSBIFZGE-UHFFFAOYSA-N    		 COc1ccc2c(c1)c(c3cc(ccc3n2)OC)SC4CCNCC4;
    COc1ccc2nc3ccc(OC)cc3c(SC4CCNCC4)c2c1    		 2,7-dimethoxy-9-piperidin-4-ylsulfanyl-acridine
    26913 H7D 2 C13 H24 N2 O4 S InChI=1S/C13H24N2O4S/c16-
    13(17)11-7-3-1-2-4-8-12(1
    1)14-20(18,19)15-9-5-6-10
    -15/h11-12,14H,1-10H2,(H,
    16,17)/t11-,12+/m1/s1;
    SEHSQFUMMWGJHC-NEPJUHHUSA-N    		 N(C1C(C(O)=O)CCCCCC1)S(N2CCCC2)(=O)=O; O
    C(=O)[C@@H]1CCCCCC[C@@H]1N[S](=O)(=O)N2C
    CCC2; C1CCCC(C(CC1)C(=O)O)NS(=O)(=O)N2CC
    CC2; C1CCC[C@@H]([C@@H](CC1)C(=O)O)NS(=O
    )(=O)N2CCCC2; OC(=O)[CH]1CCCCCC[CH]1N[S]
    (=O)(=O)N2CCCC2    		 (1R,2S)-2-{[(pyrrolidin-1-yl)sulfonyl]amino}cyclooctane-1-carboxylic acid
    26914 H7E 2 C34 H39 Cl N7 O2 InChI=1S/C34H38ClN7O2/c1-
    22-38-39-34-30(21-32(43)3
    6-25-10-12-26(13-11-25)40
    -18-16-27(17-19-40)42(2,3
    )4)37-33(23-6-8-24(35)9-7
    -23)29-20-28(44-5)14-15-3
    1(29)41(22)34/h6-15,20,27
    ,30H,16-19,21H2,1-5H3/p+1
    /t30-/m0/s1;
    WDWNSWKCDGLBCQ-PMERELPUSA-O    		 COc1ccc2n3c(C)nnc3[C@H](CC(=O)Nc4ccc(cc4
    )N5CCC(CC5)[N+](C)(C)C)N=C(c6ccc(Cl)cc6)
    c2c1; Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)Nc4
    ccc(cc4)N5CCC(CC5)[N+](C)(C)C)c6ccc(cc6)
    Cl)OC; Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=
    O)Nc4ccc(cc4)N5CCC(CC5)[N+](C)(C)C)c6ccc
    (cc6)Cl)OC; COc1ccc2n3c(C)nnc3[CH](CC(=O
    )Nc4ccc(cc4)N5CCC(CC5)[N+](C)(C)C)N=C(c6
    ccc(Cl)cc6)c2c1    		 [1-[4-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]phenyl]piperidin-4-yl]-trimethyl-azanium
    26915 H7F 1 C22 H26 N2 O3 S InChI=1S/C22H26N2O3S/c1-2
    6-16-3-4-20-18(10-16)22(2
    8-13-14-5-7-23-8-6-14)19-
    11-17(27-2)9-15(12-25)21(
    19)24-20/h3-4,9-11,14,23,
    25H,5-8,12-13H2,1-2H3;
    BLHUWQJQGSBTQW-UHFFFAOYSA-N    		 COc1ccc2nc3c(CO)cc(OC)cc3c(SCC4CCNCC4)c2
    c1; COc1ccc2c(c1)c(c3cc(cc(c3n2)CO)OC)SC
    C4CCNCC4    		 [2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridin-4-yl]methanol
    26916 H7G 2 C14 H12 Cl N O5 S InChI=1S/C14H12ClNO5S/c15
    -11-5-2-6-12(14(11)19)22(
    20,21)16-10-4-1-3-9(7-10)
    8-13(17)18/h1-7,16,19H,8H
    2,(H,17,18);
    KIHNFFHPSDCHNU-UHFFFAOYSA-N    		 c1cc(cc(c1)NS(=O)(=O)c2cccc(c2O)Cl)CC(=O
    )O; c1c(c(O)c(cc1)Cl)S(Nc2cc(CC(=O)O)ccc
    2)(=O)=O; OC(=O)Cc1cccc(N[S](=O)(=O)c2cc
    cc(Cl)c2O)c1    		 (3-{[(3-chloro-2-hydroxyphenyl)sulfonyl]amino}phenyl)acetic acid
    26917 H7I 0 C12 H21 N3 O4 InChI=1S/C12H21N3O4/c1-14
    -9(4-5-11(17)18)12(19)15-
    6-2-3-8(15)7-10(13)16/h8-
    9,14H,2-7H2,1H3,(H2,13,16
    )(H,17,18)/t8-,9-/m0/s1;
    IJESADAJOPKBFE-IUCAKERBSA-N    		 CNC(CCC(=O)O)C(=O)N1CCCC1CC(=O)N; CN[C@@
    H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(=O)N; CN[
    C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1CC(N)=O;
    CN[CH](CCC(O)=O)C(=O)N1CCC[CH]1CC(N)=O    		 (4~{S})-5-[(2~{S})-2-(2-azanyl-2-oxidanylidene-ethyl)pyrrolidin-1-yl]-4-(methylamino)-5-oxidanylidene-pentanoic acid
    26918 H7J
    DB07878
    ZINC000016052155    		 5 C21 H28 N4 O2 InChI=1S/C21H28N4O2/c1-6-
    7-13-18(16(4)26)25-14-19(
    23-24-25)21(5,15(2)3)22-2
    0(27)17-11-9-8-10-12-17/h
    6-12,14-15,18H,13H2,1-5H3
    ,(H,22,27)/b7-6+/t18-,21+
    /m1/s1;
    OEHUTYXPQSSKAK-RVLLMHTFSA-N    		 C\C=C\CC(C(=O)C)n1cc(nn1)[C@](C)(C(C)C)N
    C(=O)c2ccccc2; CC=CC[CH](n1cc(nn1)[C](C)
    (NC(=O)c2ccccc2)C(C)C)C(C)=O; CC=CCC(C(=
    O)C)n1cc(nn1)C(C)(C(C)C)NC(=O)c2ccccc2;
    C/C=C/C[C@@H](n1cc(nn1)[C@@](C)(NC(=O)c2
    ccccc2)C(C)C)C(C)=O; O=C(C(n1nnc(c1)C(NC
    (=O)c2ccccc2)(C)C(C)C)C/C=C/C)C    		 N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE
    26919 H7K
    ZINC000101805985    		 1 C23 H25 N3 O4 InChI=1S/C23H25N3O4/c1-29
    -23(28)20-9-8-19(30-20)22
    -18-11-14-10-13(2-7-17(14
    )21(18)25-26-22)12-24-15-
    3-5-16(27)6-4-15/h2,7-10,
    15-16,24,27H,3-6,11-12H2,
    1H3,(H,25,26)/t15-,16+;
    MCIHIBVPUQANQG-IYBDPMFKSA-N    		 COC(=O)c1oc(cc1)c2[nH]nc3c2Cc4cc(CN[CH]5
    CC[CH](O)CC5)ccc34; COC(=O)c1ccc(o1)c2c3
    c(n[nH]2)-c4ccc(cc4C3)CNC5CCC(CC5)O; O=C
    (OC)c5oc(c1c3c(nn1)c2ccc(cc2C3)CNC4CCC(O
    )CC4)cc5; COC(=O)c1oc(cc1)c2[nH]nc3c2Cc4
    cc(CN[C@@H]5CC[C@H](O)CC5)ccc34    		 methyl 5-(6-{[(cis-4-hydroxycyclohexyl)amino]methyl}-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)furan-2-carboxylate
    26920 H7L 1 C20 H22 N2 O3 S InChI=1S/C20H22N2O3S/c1-2
    4-14-3-4-18-16(6-14)20(26
    -11-12-8-21-9-12)17-7-15(
    25-2)5-13(10-23)19(17)22-
    18/h3-7,12,21,23H,8-11H2,
    1-2H3;
    LQGSUZHCPSEDRI-UHFFFAOYSA-N    		 COc1ccc2nc3c(CO)cc(OC)cc3c(SCC4CNC4)c2c1
    ; COc1ccc2c(c1)c(c3cc(cc(c3n2)CO)OC)SCC4
    CNC4    		 [9-(azetidin-3-ylmethylsulfanyl)-2,7-dimethoxy-acridin-4-yl]methanol
    26921 H7M 2 C15 H13 Cl N4 O3 S2 InChI=1S/C15H13ClN4O3S2/c
    1-20-9-17-18-15(20)24-12-
    7-3-2-6-11(12)19-25(22,23
    )13-8-4-5-10(16)14(13)21/
    h2-9,19,21H,1H3;
    DNTLDOPFKLUBET-UHFFFAOYSA-N    		 Cn1cnnc1Sc2ccccc2NS(=O)(=O)c3cccc(c3O)Cl
    ; c2cc(c(NS(c1c(c(ccc1)Cl)O)(=O)=O)cc2)S
    c3n(C)cnn3; Cn1cnnc1Sc2ccccc2N[S](=O)(=O
    )c3cccc(Cl)c3O    		 3-chloro-2-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl}benzene-1-sulfonamide
    26922 H7N 6 C10 H23 O3 P InChI=1S/C10H23O3P/c1-3-5
    -7-8-10-14(11,12)13-9-6-4
    -2/h3-10H2,1-2H3,(H,11,12
    );
    ALZDUSNEVXETKK-UHFFFAOYSA-N    		 CCCCCC[P@@](=O)(O)OCCCC; CCCCCCP(=O)(O)O
    CCCC; CCCCCC[P](O)(=O)OCCCC    		 butoxy(hexyl)phosphinic acid
    26923 H7O 1 C27 H28 N2 O2 S InChI=1S/C27H28N2O2S/c1-3
    0-21-7-9-25-23(15-21)27(3
    2-18-20-11-13-28-14-12-20
    )24-16-22(8-10-26(24)29-2
    5)31-17-19-5-3-2-4-6-19/h
    2-10,15-16,20,28H,11-14,1
    7-18H2,1H3;
    IRMHIUWIWIYJIY-UHFFFAOYSA-N    		 COc1ccc2nc3ccc(OCc4ccccc4)cc3c(SCC5CCNCC
    5)c2c1; COc1ccc2c(c1)c(c3cc(ccc3n2)OCc4c
    cccc4)SCC5CCNCC5    		 2-methoxy-7-phenylmethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine
    26924 H7P
    CHEMBL4161733
    DB14986    		 4 C24 H24 Cl F N2 O InChI=1S/C24H24ClFN2O/c1-
    15(24(29)28-20-9-6-18(25)
    7-10-20)16-2-4-17(5-3-16)
    21-12-13-27-23-11-8-19(26
    )14-22(21)23/h6-17H,2-5H2
    ,1H3,(H,28,29)/t15-,16-,1
    7+/m1/s1;
    KRTIYQIPSAGSBP-ZACQAIPSSA-N    		 C[C@H]([C@H]1CC[C@H](CC1)c2ccnc3ccc(F)cc
    23)C(=O)Nc4ccc(Cl)cc4; C3(c2c1c(ccc(c1)F
    )ncc2)CCC(CC3)C(C(Nc4ccc(cc4)Cl)=O)C; C[
    CH]([CH]1CC[CH](CC1)c2ccnc3ccc(F)cc23)C(
    =O)Nc4ccc(Cl)cc4; CC(C1CCC(CC1)c2ccnc3c2
    cc(cc3)F)C(=O)Nc4ccc(cc4)Cl; C[C@H](C1CC
    C(CC1)c2ccnc3c2cc(cc3)F)C(=O)Nc4ccc(cc4)
    Cl    		 (2R)-N-(4-chlorophenyl)-2-[cis-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
    26925 H7Q
    CHEMBL4476309    		 1 C27 H33 N3 O2 InChI=1S/C27H33N3O2/c28-2
    6-27(10-3-4-11-27)22-14-2
    4(32-18-19-8-9-19)25(15-2
    3(22)29-26)31-13-5-12-30-
    16-20-6-1-2-7-21(20)17-30
    /h1-2,6-7,14-15,19H,3-5,8
    -13,16-18H2,(H2,28,29);
    BHUFHRHQTFNIPQ-UHFFFAOYSA-N    		 c1ccc2c(c1)CN(C2)CCCOc3cc4c(cc3OCC5CC5)C
    6(CCCC6)C(=N4)N; NC1=Nc2cc(OCCCN3Cc4cccc
    c4C3)c(OCC5CC5)cc2C16CCCC6    		 5'-(cyclopropylmethoxy)-6'-[3-(1,3-dihydroisoindol-2-yl)propoxy]spiro[cyclopentane-1,3'-indole]-2'-amine
    26926 H7R 1 C18 H21 N3 O S3 InChI=1S/C18H21N3OS3/c1-2
    2-12-3-4-14-13(9-12)16(24
    -10-11-5-7-19-8-6-11)15-1
    7(20-14)25-18(21-15)23-2/
    h3-4,9,11,19H,5-8,10H2,1-
    2H3;
    KISGNIWYHBITOB-UHFFFAOYSA-N    		 COc1ccc2nc3sc(SC)nc3c(SCC4CCNCC4)c2c1; C
    Oc1ccc2c(c1)c(c3c(n2)sc(n3)SC)SCC4CCNCC4    		 7-methoxy-2-methylsulfanyl-9-(piperidin-4-ylmethylsulfanyl)-[1,3]thiazolo[5,4-b]quinoline
    26927 H7S
    CHEMBL4090501
    ZINC000100427992    		 20 C12 H9 F N2 O2 InChI=1S/C12H9FN2O2/c13-6
    -1-2-10-7(3-6)9(5-14-10)8
    -4-11(16)15-12(8)17/h1-3,
    5,8,14H,4H2,(H,15,16,17)/
    t8-/m0/s1;
    MXKLDYKORJEOPR-QMMMGPOBSA-N    		 c1cc2c(cc1F)c(c[nH]2)[C@@H]3CC(=O)NC3=O;
    c1cc2c(cc1F)c(c[nH]2)C3CC(=O)NC3=O; Fc1
    ccc2[nH]cc([C@@H]3CC(=O)NC3=O)c2c1; C1(C
    (NC(=O)C1)=O)c2cnc3c2cc(cc3)F; Fc1ccc2[n
    H]cc([CH]3CC(=O)NC3=O)c2c1    		 (3S)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione
    26928 H7T
    CHEMBL4451634    		 3 C42 H58 N8 O4 InChI=1S/C42H58N8O4/c1-42
    (2)36-23-38(54-29-31-6-7-
    31)39(24-37(36)44-41(42)4
    3)53-20-5-16-48-25-32-8-9
    -35(22-33(32)26-48)52-21-
    13-34-27-50(46-45-34)28-4
    0(51)49-18-11-30(12-19-49
    )10-17-47-14-3-4-15-47/h8
    -9,22-24,27,30-31H,3-7,10
    -21,25-26,28-29H2,1-2H3,(
    H2,43,44);
    XPEJZXWPKDAYFX-UHFFFAOYSA-N    		 CC1(c2cc(c(cc2N=C1N)OCCCN3Cc4ccc(cc4C3)O
    CCc5cn(nn5)CC(=O)N6CCC(CC6)CCN7CCCC7)OCC
    8CC8)C; CC1(C)C(=Nc2cc(OCCCN3Cc4ccc(OCCc
    5cn(CC(=O)N6CCC(CCN7CCCC7)CC6)nn5)cc4C3)
    c(OCC8CC8)cc12)N    		 2-[4-[2-[[2-[3-[2-azanyl-5-(cyclopropylmethoxy)-3,3-dimethyl-indol-6-yl]oxypropyl]-1,3-dihydroisoindol-5-yl]oxy]ethyl]-1,2,3-triazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone
    26929 H7U 1 C23 H28 N2 O2 S InChI=1S/C23H28N2O2S/c1-1
    5(2)27-18-5-7-22-20(13-18
    )23(28-14-16-8-10-24-11-9
    -16)19-12-17(26-3)4-6-21(
    19)25-22/h4-7,12-13,15-16
    ,24H,8-11,14H2,1-3H3;
    WSFKEKRERBERDM-UHFFFAOYSA-N    		 CC(C)Oc1ccc2c(c1)c(c3cc(ccc3n2)OC)SCC4CC
    NCC4; COc1ccc2nc3ccc(OC(C)C)cc3c(SCC4CCN
    CC4)c2c1    		 2-methoxy-9-(piperidin-4-ylmethylsulfanyl)-7-propan-2-yloxy-acridine
    26930 H7V
    ZINC000000403058    		 0 C10 H19 N O2 InChI=1S/C10H19NO2/c1-11-
    9(10(12)13)7-8-5-3-2-4-6-
    8/h8-9,11H,2-7H2,1H3,(H,1
    2,13)/t9-/m0/s1;
    GBMDYACPQYNUGA-VIFPVBQESA-N    		 CN[C@@H](CC1CCCCC1)C(O)=O; N(C(C(O)=O)CC
    1CCCCC1)C; CN[C@@H](CC1CCCCC1)C(=O)O; CN
    C(CC1CCCCC1)C(=O)O; CN[CH](CC1CCCCC1)C(O
    )=O    		 3-cyclohexyl-N-methyl-L-alanine
    26931 H7W
    CHEMBL3701697
    ZINC000117372460    		 1 C21 H29 N3 O2 InChI=1S/C21H29N3O2/c1-14
    -17-8-5-9-18(20(22)25)19(
    17)21(26)24(14)16-10-12-2
    3(13-11-16)15-6-3-2-4-7-1
    5/h5,8-9,14-16H,2-4,6-7,1
    0-13H2,1H3,(H2,22,25)/t14
    -/m0/s1;
    OYGLTKXMFGWXJT-AWEZNQCLSA-N    		 C[CH]1N(C2CCN(CC2)C3CCCCC3)C(=O)c4c1cccc
    4C(N)=O; C[C@@H]1N(C2CCN(CC2)C3CCCCC3)C(
    =O)c4c1cccc4C(N)=O; CC1c2cccc(c2C(=O)N1C
    3CCN(CC3)C4CCCCC4)C(=O)N; C[C@H]1c2cccc(
    c2C(=O)N1C3CCN(CC3)C4CCCCC4)C(=O)N    		 (1~{S})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide
    26932 H7X 1 C22 H24 N2 O4 S InChI=1S/C22H24N2O4S/c1-2
    7-14-3-4-19-16(9-14)21(29
    -12-13-5-7-23-8-6-13)17-1
    0-15(28-2)11-18(22(25)26)
    20(17)24-19/h3-4,9-11,13,
    23H,5-8,12H2,1-2H3,(H,25,
    26);
    MQAACDZZXHHSOP-UHFFFAOYSA-N    		 COc1ccc2c(c1)c(c3cc(cc(c3n2)C(=O)O)OC)SC
    C4CCNCC4; COc1ccc2nc3c(cc(OC)cc3c(SCC4CC
    NCC4)c2c1)C(O)=O    		 2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine-4-carboxylic acid
    26933 H7Y
    CHEMBL193598
    ZINC000000391122    		 8 C10 H12 O2 InChI=1S/C10H12O2/c1-3-4-
    8-5-6-9(11)10(7-8)12-2/h3
    -7,11H,1-2H3/b4-3+;
    BJIOGJUNALELMI-ONEGZZNKSA-N    		 C/C=C/c1ccc(c(c1)OC)O; COc1cc(C=CC)ccc1O
    ; CC=Cc1ccc(c(c1)OC)O; COc1cc(/C=C/C)ccc
    1O    		 ISOEUGENOL
    26934 H7Z
    CHEMBL3701698
    ZINC000117366909    		 1 C21 H29 N3 O2 InChI=1S/C21H29N3O2/c1-14
    -17-8-5-9-18(20(22)25)19(
    17)21(26)24(14)16-10-12-2
    3(13-11-16)15-6-3-2-4-7-1
    5/h5,8-9,14-16H,2-4,6-7,1
    0-13H2,1H3,(H2,22,25)/t14
    -/m1/s1;
    OYGLTKXMFGWXJT-CQSZACIVSA-N    		 C[CH]1N(C2CCN(CC2)C3CCCCC3)C(=O)c4c1cccc
    4C(N)=O; C[C@H]1N(C2CCN(CC2)C3CCCCC3)C(=
    O)c4c1cccc4C(N)=O; CC1c2cccc(c2C(=O)N1C3
    CCN(CC3)C4CCCCC4)C(=O)N; C[C@@H]1c2cccc(
    c2C(=O)N1C3CCN(CC3)C4CCCCC4)C(=O)N    		 (1~{R})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide
    26935 H80
    CHEMBL5286716    		 1 C21 H24 N2 O3 S InChI=1S/C21H24N2O3S/c1-2
    5-15-3-4-19-17(8-15)21(27
    -12-13-5-6-22-10-13)18-9-
    16(26-2)7-14(11-24)20(18)
    23-19/h3-4,7-9,13,22,24H,
    5-6,10-12H2,1-2H3/t13-/m0
    /s1;
    PBGPFWACZLCJFH-ZDUSSCGKSA-N    		 COc1ccc2nc3c(CO)cc(OC)cc3c(SC[C@H]4CCNC4
    )c2c1; COc1ccc2nc3c(CO)cc(OC)cc3c(SC[CH]
    4CCNC4)c2c1; COc1ccc2c(c1)c(c3cc(cc(c3n2
    )CO)OC)SC[C@H]4CCNC4; COc1ccc2c(c1)c(c3c
    c(cc(c3n2)CO)OC)SCC4CCNC4    		 [2,7-dimethoxy-9-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol
    26936 H81 1 C21 H28 N6 O3 InChI=1S/C21H28N6O3/c1-3-
    19(28)23-8-6-9-24-20-15-1
    3-17(29-2)18(30-12-7-22)1
    4-16(15)25-21(26-20)27-10
    -4-5-11-27/h1,13-14H,4-12
    ,22H2,2H3,(H,23,28)(H,24,
    25,26);
    OTBDPSSADBTPAB-UHFFFAOYSA-N    		 c21cc(OCCN)c(cc1c(nc(n2)N3CCCC3)NCCCNC(C
    #C)=O)OC; COc1cc2c(NCCCNC(=O)C#C)nc(nc2c
    c1OCCN)N3CCCC3; COc1cc2c(cc1OCCN)nc(nc2N
    CCCNC(=O)C#C)N3CCCC3    		 N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-ynamide
    26937 H82 1 C28 H29 F3 N5 O4 InChI=1S/C28H28F3N5O4/c1-
    36-12-10-18(11-13-36)33-2
    5(38)17-6-8-20(23(14-17)3
    9-2)34-27-32-15-19(28(29,
    30)31)26(35-27)40-22-5-3-
    4-16-7-9-21(37)24(16)22/h
    3-6,8,14-15,18H,7,9-13H2,
    1-2H3,(H,33,38)(H,32,34,3
    5)/p+1;
    QUSSZSMDFABHLI-UHFFFAOYSA-O    		 C[NH+]1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3nc
    c(c(n3)Oc4cccc5c4C(=O)CC5)C(F)(F)F; COc1
    cc(ccc1Nc2ncc(c(Oc3cccc4CCC(=O)c34)n2)C(
    F)(F)F)C(=O)NC5CC[NH+](C)CC5    		 3-methoxy-~{N}-(1-methylpiperidin-1-ium-4-yl)-4-[[4-[(3-oxidanylidene-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
    26938 H83
    CHEMBL4116056    		 3 C17 H21 Cl N2 InChI=1S/C17H21ClN2/c18-1
    7-12-14(13-20-11-5-4-10-1
    9)8-9-16(17)15-6-2-1-3-7-
    15/h1-3,6-9,12,20H,4-5,10
    -11,13,19H2;
    HJEYOGWGGOUBGH-UHFFFAOYSA-N    		 NCCCCNCc1ccc(c(Cl)c1)c2ccccc2; c1ccc(cc1
    )c2ccc(cc2Cl)CNCCCCN    		 ~{N}'-[(3-chloranyl-4-phenyl-phenyl)methyl]butane-1,4-diamine
    26939 H84 1 C11 H16 Br2 N5 O11 P3 InChI=1S/C11H16Br2N5O11P3
    /c12-11(13,30(20,21)22)31
    (23,24)29-32(25,26)27-2-6
    -5(19)1-7(28-6)18-4-17-8-
    9(14)15-3-16-10(8)18/h3-7
    ,19H,1-2H2,(H,23,24)(H,25
    ,26)(H2,14,15,16)(H2,20,2
    1,22)/t5-,6+,7+/m0/s1;
    QNLUNEAMUQCVKG-RRKCRQDMSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3
    )COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Br)Br)O)O
    )N; c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(
    O)OP(=O)(C(P(=O)(O)O)(Br)Br)O)O)N; n1c(c
    2c(nc1)n(cn2)C3OC(C(C3)O)COP(=O)(O)OP(O)
    (C(P(O)(O)=O)(Br)Br)=O)N; Nc1ncnc2n(cnc1
    2)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(
    =O)C(Br)(Br)[P](O)(O)=O)O3; Nc1ncnc2n(cn
    c12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[
    P](O)(=O)C(Br)(Br)[P](O)(O)=O)O3    		 2'-deoxy-5'-O-[(R)-{[(R)-[dibromo(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine;
    beta, gamma dATP analogue
    26940 H86
    ZINC000016052648    		 2 C23 H34 F2 N O7 P2 InChI=1S/C23H33F2NO7P2/c1
    -2-3-4-5-6-7-8-9-10-33-22
    -13-19(18-11-20(24)14-21(
    25)12-18)15-26(16-22)17-2
    3(34(27,28)29)35(30,31)32
    /h11-16,23H,2-10,17H2,1H3
    ,(H3-,27,28,29,30,31,32)/
    p+1;
    JONDYIHZOFRLBH-UHFFFAOYSA-O    		 CCCCCCCCCCOc1cc(c[n+](CC([P](O)(O)=O)[P]
    (O)(O)=O)c1)c2cc(F)cc(F)c2; O=P(O)(O)C(P
    (=O)(O)O)C[n+]1cc(cc(OCCCCCCCCCC)c1)c2cc
    (F)cc(F)c2; CCCCCCCCCCOc1cc(c[n+](c1)CC(
    P(=O)(O)O)P(=O)(O)O)c2cc(cc(c2)F)F    		 3-(decyloxy)-5-(3,5-difluorophenyl)-1-(2,2-diphosphonoethyl)pyridinium
    26941 H88 2 C29 H26 N4 O5 S InChI=1S/C29H26N4O5S/c1-1
    8-3-10-23(16-25(18)31-27(
    35)13-14-34)33-28(36)12-7
    -21-17-30-26-15-20(6-11-2
    4(26)29(21)33)19-4-8-22(9
    -5-19)32-39(2,37)38/h3-12
    ,15-17,32,34H,13-14H2,1-2
    H3,(H,31,35);
    PBOKXQRUWSFTHG-UHFFFAOYSA-N    		 Cc1ccc(cc1NC(=O)CCO)N2c3c4ccc(cc4ncc3C=C
    C2=O)c5ccc(cc5)NS(=O)(=O)C; Cc1ccc(cc1NC
    (=O)CCO)N2C(=O)C=Cc3cnc4cc(ccc4c23)c5ccc
    (N[S](C)(=O)=O)cc5    		 ~{N}-[2-methyl-5-[8-[4-(methylsulfonylamino)phenyl]-2-oxidanylidene-benzo[h][1,6]naphthyridin-1-yl]phenyl]-3-oxidanyl-propanamide
    26942 H89
    CHEMBL2324555
    ZINC000095584565    		 2 C26 H20 N4 O3 InChI=1S/C26H20N4O3/c31-2
    6(32)22-14-24(20-6-8-21(9
    -7-20)33-17-19-4-2-1-3-5-
    19)29-25-23(22)15-28-30(2
    5)16-18-10-12-27-13-11-18
    /h1-15H,16-17H2,(H,31,32);
    LEKPQTJLNDALBT-UHFFFAOYSA-N    		 c1ccc(cc1)COc2ccc(cc2)c3cc(c4cnn(c4n3)Cc
    5ccncc5)C(=O)O; OC(=O)c1cc(nc2n(Cc3ccncc
    3)ncc12)c4ccc(OCc5ccccc5)cc4; O=C(O)c1cc
    (nc2c1cnn2Cc3ccncc3)c5ccc(OCc4ccccc4)cc5    		 6-[4-(benzyloxy)phenyl]-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
    26943 H8A 1 C18 H15 N5 O2 InChI=1S/C18H15N5O2/c1-9-
    8-24-16-14(9)13(25-11-4-2
    -3-10(5-11)7-19)6-12-15(1
    6)17(20)23-18(21)22-12/h2
    -6,9H,8H2,1H3,(H4,20,21,2
    2,23)/t9-/m0/s1;
    XWYWWNRDHWMQAL-VIFPVBQESA-N    		 c2(Oc1cccc(c1)C#N)c4c(c3c(c2)nc(nc3N)N)O
    CC4C; CC1COc2c1c(cc3c2c(nc(n3)N)N)Oc4ccc
    c(c4)C#N; C[C@H]1COc2c1c(cc3c2c(nc(n3)N)
    N)Oc4cccc(c4)C#N; C[CH]1COc2c1c(Oc3cccc(
    c3)C#N)cc4nc(N)nc(N)c24; C[C@H]1COc2c1c(
    Oc3cccc(c3)C#N)cc4nc(N)nc(N)c24    		 3-{[(3R)-7,9-diamino-3-methyl-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]oxy}benzonitrile
    26944 H8B 1 C18 H19 N3 O InChI=1S/C18H19N3O/c1-20-
    11-15-4-2-3-5-17(15)22-12
    -13-6-7-14-8-9-18(19)21-1
    6(14)10-13/h2-10,20H,11-1
    2H2,1H3,(H2,19,21);
    HZAOUJWVXIQVGZ-UHFFFAOYSA-N    		 CNCc1ccccc1OCc2ccc3ccc(nc3c2)N; CNCc1ccc
    cc1OCc2ccc3ccc(N)nc3c2    		 7-[[2-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine
    26945 H8C 2 C24 H20 N2 O2 InChI=1S/C24H20N2O2/c1-14
    -22(16(3)28-25-14)19-12-1
    3-21-23-18(19)10-7-11-20(
    23)24(27)26(21)15(2)17-8-
    5-4-6-9-17/h4-13,15H,1-3H
    3/t15-/m1/s1;
    ZZRITBGIUCLKNF-OAHLLOKOSA-N    		 Cc1c(c(on1)C)c2ccc3c4c2cccc4C(=O)N3C(C)c
    5ccccc5; C[CH](N1C(=O)c2cccc3c(ccc1c23)c
    4c(C)onc4C)c5ccccc5; Cc1c(c(on1)C)c2ccc3
    c4c2cccc4C(=O)N3[C@H](C)c5ccccc5; C[C@@H
    ](N1C(=O)c2cccc3c(ccc1c23)c4c(C)onc4C)c5
    ccccc5    		 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R)-1-phenylethyl]benzo[cd]indol-2-one
    26946 H8D
    CHEMBL1201356
    DB00353
    ZINC000095619105    		 2 C20 H25 N3 O2 InChI=1S/C20H25N3O2/c1-3-
    14(11-24)22-20(25)13-7-16
    -15-5-4-6-17-19(15)12(9-2
    1-17)8-18(16)23(2)10-13/h
    4-7,9,13-14,18,21,24H,3,8
    ,10-11H2,1-2H3,(H,22,25)/
    t13-,14+,18-/m1/s1;
    UNBRKDKAWYKMIV-QWQRMKEZSA-N    		 CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2Cc3c[n
    H]c4c3c(ccc4)C2=C1)C; CC[CH](CO)NC(=O)[C
    H]1CN(C)[CH]2Cc3c[nH]c4cccc(C2=C1)c34; C
    CC(CO)NC(=O)C1CN(C2Cc3c[nH]c4c3c(ccc4)C2
    =C1)C; c3ccc2C=1C(N(C)CC(C(NC(CO)CC)=O)C
    =1)Cc4c2c3nc4; CC[C@@H](CO)NC(=O)[C@H]1C
    N(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34    		 (8beta)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide;
    methylergonovine
    26947 H8E 2 C34 H42 N6 O6 InChI=1S/C34H42N6O6/c1-40
    (27-17-9-4-10-18-27)39-30
    (41)21-20-29(38-34(45)46-
    24-26-15-7-3-8-16-26)32(4
    3)37-28(19-11-12-22-35)31
    (42)33(44)36-23-25-13-5-2
    -6-14-25/h2-10,13-18,28-2
    9H,11-12,19-24,35H2,1H3,(
    H,36,44)(H,37,43)(H,38,45
    )(H,39,41)/t28-,29-/m0/s1;
    XDVSKHGOOXWVDB-VMPREFPWSA-N    		 CN(NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N
    [C@@H](CCCCN)C(=O)C(=O)NCc2ccccc2)c3cccc
    c3; CN(c1ccccc1)NC(=O)CC[C@@H](C(=O)N[C@
    @H](CCCCN)C(=O)C(=O)NCc2ccccc2)NC(=O)OCc
    3ccccc3; CN(c1ccccc1)NC(=O)CCC(C(=O)NC(C
    CCCN)C(=O)C(=O)NCc2ccccc2)NC(=O)OCc3cccc
    c3; CN(NC(=O)CC[CH](NC(=O)OCc1ccccc1)C(=
    O)N[CH](CCCCN)C(=O)C(=O)NCc2ccccc2)c3ccc
    cc3    		 benzyl-N-[(2S)-1-[[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]amino]-5-(2-methyl-2-phenylhydrazinyl)-1,5-dioxopentan-2-yl]carbamate
    26948 H8F
    CHEMBL1191888
    ZINC000029221235    		 2 C15 H25 N O InChI=1S/C15H25NO/c1-14(2
    ,3)10-7-12(15(4,5)6)11(9-
    16)13(17)8-10/h7-8,17H,9,
    16H2,1-6H3;
    ZUSLEOOZAITYGH-UHFFFAOYSA-N    		 CC(C)(C)c1cc(c(c(c1)O)CN)C(C)(C)C; CC(C)
    (C)c1cc(O)c(CN)c(c1)C(C)(C)C    		 2-(aminomethyl)-3,5-ditert-butyl-phenol
    26949 H8G
    CHEMBL157138
    DB00589
    ZINC000003831001    		 3 C20 H26 N4 O InChI=1S/C20H26N4O/c1-4-2
    4(5-2)20(25)22-14-10-16-1
    5-7-6-8-17-19(15)13(11-21
    -17)9-18(16)23(3)12-14/h6
    -8,10-11,14,18,21H,4-5,9,
    12H2,1-3H3,(H,22,25)/t14-
    ,18+/m0/s1;
    BKRGVLQUQGGVSM-KBXCAEBGSA-N    		 CCN(CC)C(=O)NC1CN(C2Cc3c[nH]c4c3c(ccc4)C
    2=C1)C; CCN(CC)C(=O)N[C@@H]1CN([C@@H]2Cc
    3c[nH]c4c3c(ccc4)C2=C1)C; CCN(CC)C(=O)NC
    3C=C2c4cccc1c4c(cn1)CC2N(C)C3; CCN(CC)C(
    =O)N[CH]1CN(C)[CH]2Cc3c[nH]c4cccc(C2=C1)
    c34; CCN(CC)C(=O)N[C@@H]1CN(C)[C@@H]2Cc3
    c[nH]c4cccc(C2=C1)c34    		 N,N-diethyl-N'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea;
    lisuride
    26950 H8H
    CHEMBL217092
    DB11805
    ZINC000024811973    		 10 C27 H32 Cl N5 O5 InChI=1S/C27H32ClN5O5/c1-
    32-6-8-33(9-7-32)10-13-35
    -19-14-21-24(23(15-19)38-
    18-4-11-34-12-5-18)27(30-
    16-29-21)31-25-20(28)2-3-
    22-26(25)37-17-36-22/h2-3
    ,14-16,18H,4-13,17H2,1H3,
    (H,29,30,31);
    OUKYUETWWIPKQR-UHFFFAOYSA-N    		 CN1CCN(CCOc2cc(OC3CCOCC3)c4c(Nc5c(Cl)ccc
    6OCOc56)ncnc4c2)CC1; Clc2ccc1OCOc1c2Nc6n
    cnc5c6c(OC3CCOCC3)cc(OCCN4CCN(C)CC4)c5;
    CN1CCN(CC1)CCOc2cc3c(c(c2)OC4CCOCC4)c(nc
    n3)Nc5c(ccc6c5OCO6)Cl    		 N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE;
    SARACATINIB
    26951 H8I
    CHEMBL2181246
    ZINC000095579842    		 1 C21 H16 Cl2 N2 O2 InChI=1S/C21H16Cl2N2O2/c2
    2-15-9-10-17(23)19(13-15)
    27-20-16(7-3-11-24-20)21(
    26)25-12-4-6-14-5-1-2-8-1
    8(14)25/h1-3,5,7-11,13H,4
    ,6,12H2;
    AUSHPRSBIDTALC-UHFFFAOYSA-N    		 c1ccc2c(c1)CCCN2C(=O)c3cccnc3Oc4cc(ccc4C
    l)Cl; Clc1ccc(Cl)c(Oc2ncccc2C(=O)N3CCCc4
    ccccc34)c1    		 [2-(2,5-Dichloro-phenoxy)-pyridin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)-methanone
    26952 H8J
    CHEMBL1065
    ZINC000053151228    		 1 C21 H27 N3 O2 InChI=1S/C21H27N3O2/c1-4-
    15(12-25)22-21(26)14-8-17
    -16-6-5-7-18-20(16)13(10-
    23(18)2)9-19(17)24(3)11-1
    4/h5-8,10,14-15,19,25H,4,
    9,11-12H2,1-3H3,(H,22,26)
    /t14-,15+,19-/m1/s1;
    KPJZHOPZRAFDTN-ZRGWGRIASA-N    		 CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2Cc3cn(
    c4c3c(ccc4)C2=C1)C)C; CCC(CO)NC(=O)C1CN(
    C2Cc3cn(c4c3c(ccc4)C2=C1)C)C; CC[CH](CO)
    NC(=O)[CH]1CN(C)[CH]2Cc3cn(C)c4cccc(C2=C
    1)c34; CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@
    H]2Cc3cn(C)c4cccc(C2=C1)c34; CCC(CO)NC(=
    O)C3C=C2c4cccc1c4c(cn1C)CC2N(C)C3    		 (8alpha)-N-[(2S)-1-hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide;
    methysergide
    26953 H8K 1 C21 H23 N3 O2 InChI=1S/C21H23N3O2/c25-1
    7-4-2-16(3-5-17)22-11-13-
    1-6-18-15(9-13)10-19-20(2
    3-24-21(18)19)14-7-8-26-1
    2-14/h1,6-9,12,16-17,22,2
    5H,2-5,10-11H2,(H,23,24)/
    t16-,17-;
    MQYHCTJCBXXBCX-QAQDUYKDSA-N    		 n3c2c1ccc(cc1Cc2c(n3)c4ccoc4)CNC5CCC(O)C
    C5; c1cc-2c(cc1CNC3CCC(CC3)O)Cc4c2n[nH]c
    4c5ccoc5; O[C@H]1CC[C@@H](CC1)NCc2ccc3c(
    Cc4c([nH]nc34)c5cocc5)c2; O[CH]1CC[CH](C
    C1)NCc2ccc3c(Cc4c([nH]nc34)c5cocc5)c2    		 trans-4-({[3-(furan-3-yl)-2,4-dihydroindeno[1,2-c]pyrazol-6-yl]methyl}amino)cyclohexanol
    26954 H8L 8 C20 H24 N2 O5 InChI=1S/C20H24N2O5/c1-11
    (2)10-27-20(24)17-13(4)21
    -12(3)16(19(23)26-5)18(17
    )14-8-6-7-9-15(14)22-25/h
    6-9,11,22,25H,10H2,1-5H3;
    NBZLNKDNEUDWLT-UHFFFAOYSA-N    		 Cc1c(c(c(c(n1)C)C(=O)OCC(C)C)c2ccccc2NO)
    C(=O)OC; COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)
    C)c1c2ccccc2NO    		 O3-methyl O5-(2-methylpropyl) 2,6-dimethyl-4-[2-(oxidanylamino)phenyl]pyridine-3,5-dicarboxylate
    26955 H8M
    ZINC000013756931    		 1 C21 H23 Cl N2 O2 InChI=1S/C21H23ClN2O2/c1-
    12-4-6-16-15(10-12)14-8-9
    -23-17(20(14)24-16)11-13-
    5-7-18(25-2)21(26-3)19(13
    )22/h4-7,10,17,23-24H,8-9
    ,11H2,1-3H3/t17-/m0/s1;
    NJLHHCITDFZZSE-KRWDZBQOSA-N    		 Cc1ccc2c(c1)c3c([nH]2)C(NCC3)Cc4ccc(c(c4
    Cl)OC)OC; COc1ccc(C[C@@H]2NCCc3c2[nH]c4c
    cc(C)cc34)c(Cl)c1OC; COc4ccc(CC1c2c(CCN1
    )c3cc(C)ccc3n2)c(c4OC)Cl; Cc1ccc2c(c1)c3
    c([nH]2)[C@@H](NCC3)Cc4ccc(c(c4Cl)OC)OC;
    COc1ccc(C[CH]2NCCc3c2[nH]c4ccc(C)cc34)c
    (Cl)c1OC    		 (1S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-beta-carboline;
    LY266097
    26956 H8N
    CHEMBL66381
    ZINC000000388759    		 4 C7 H5 N O InChI=1S/C7H5NO/c8-5-6-1-
    3-7(9)4-2-6/h1-4,9H;
    CVNOWLNNPYYEOH-UHFFFAOYSA-N    		 N#Cc1ccc(cc1)O; Oc1ccc(cc1)C#N; c1cc(ccc
    1C#N)O    		 4-hydroxybenzonitrile
    26957 H8O
    CHEMBL411685
    ZINC000003874185    		 1 C17 H16 F6 N2 O InChI=1S/C17H16F6N2O/c18-
    16(19,20)11-5-3-4-9-10(15
    (26)12-6-1-2-7-24-12)8-13
    (17(21,22)23)25-14(9)11/h
    3-5,8,12,15,24,26H,1-2,6-
    7H2/t12-,15-/m0/s1;
    XEEQGYMUWCZPDN-WFASDCNBSA-N    		 c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C3
    CCCCN3)O; O[C@H]([C@@H]1CCCCN1)c2cc(nc3c
    2cccc3C(F)(F)F)C(F)(F)F; O[CH]([CH]1CCCC
    N1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F; c1c
    c2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)[C@@H](
    [C@@H]3CCCCN3)O    		 (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol
    26958 H8Q 0 C53 H67 N9 O10 S InChI=1S/C53H67N9O10S/c1-
    6-37-50(68)61-23-11-14-38
    (61)51(69)59(5)40(26-32-1
    6-18-36(19-17-32)58(3)4)5
    2(70)62-28-35(30-73-43-29
    -60-24-20-33(43)21-25-60)
    42(64)27-39(62)47(65)57-4
    5(34-12-8-7-9-13-34)53(71
    )72-31(2)44(48(66)55-37)5
    6-49(67)46-41(63)15-10-22
    -54-46/h7-10,12-13,15-19,
    22,31,33,35,37-40,43-45,6
    3H,6,11,14,20-21,23-30H2,
    1-5H3,(H,55,66)(H,56,67)(
    H,57,65)/t31-,35+,37+,38+
    ,39-,40-,43+,44-,45-/m0/s
    1;
    WTHRRGMBUAHGNI-QGNGWGIWSA-N    		 CC[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N([C@H](C
    (=O)N3C[C@@H](C(=O)C[C@H]3C(=O)N[C@H](C(
    =O)O[C@H]([C@@H](C(=O)N1)NC(=O)c4c(cccn4
    )O)C)c5ccccc5)CS[C@@H]6CN7CCC6CC7)Cc8ccc
    (cc8)N(C)C)C; CC[CH]1NC(=O)[CH](NC(=O)c2
    ncccc2O)[CH](C)OC(=O)[CH](NC(=O)[CH]3CC(
    =O)[CH](CS[CH]4CN5CCC4CC5)CN3C(=O)[CH](C
    c6ccc(cc6)N(C)C)N(C)C(=O)[CH]7CCCN7C1=O)
    c8ccccc8; CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)
    N3CC(C(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)N
    C(=O)c4c(cccn4)O)C)c5ccccc5)CSC6CN7CCC6C
    C7)Cc8ccc(cc8)N(C)C)C; CC[C@H]1NC(=O)[C@
    @H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)[C@@H]
    (NC(=O)[C@@H]3CC(=O)[C@@H](CS[C@@H]4CN5C
    CC4CC5)CN3C(=O)[C@H](Cc6ccc(cc6)N(C)C)N(
    C)C(=O)[C@H]7CCCN7C1=O)c8ccccc8    		 ~{N}-[(3~{S},6~{R},12~{R},15~{S},16~{S},19~{S},22~{S},25~{S})-25-[[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]sulfanylmethyl]-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptakis(oxidanylidene)-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-oxidanyl-pyridine-2-carboxamide;
    quinupristin
    26959 H8R
    CHEMBL4743677    		 1 C20 H31 N O4 InChI=1S/C20H31NO4/c1-4-5
    -6-7-8-9-14-25-17-12-10-1
    6(11-13-17)19(22)21-18(15
    (2)3)20(23)24/h10-13,15,1
    8H,4-9,14H2,1-3H3,(H,21,2
    2)(H,23,24)/t18-/m0/s1;
    JIIPBCFIUGBDHZ-SFHVURJKSA-N    		 CCCCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(
    O)=O; CCCCCCCCOc1ccc(cc1)C(=O)NC(C(C)C)C
    (=O)O; CCCCCCCCOc1ccc(cc1)C(=O)N[CH](C(C
    )C)C(O)=O; CCCCCCCCOc1ccc(cc1)C(=O)N[C@@
    H](C(C)C)C(=O)O    		 (2~{S})-3-methyl-2-[(4-octoxyphenyl)carbonylamino]butanoic acid
    26960 H8S 2 C28 H42 N4 O3 S InChI=1S/C28H42N4O3S/c1-6
    -25(33)30-22(15-26-31-21-
    13-12-20(17(2)3)14-24(21)
    36-26)28(35)32-23(16-29-2
    7(34)18(4)5)19-10-8-7-9-1
    1-19/h12-14,17-19,22-23H,
    6-11,15-16H2,1-5H3,(H,29,
    34)(H,30,33)(H,32,35)/t22
    -,23+/m0/s1;
    NIZDKPYPZUWWHC-XZOQPEGZSA-N    		 CCC(=O)N[C@@H](Cc1nc2ccc(cc2s1)C(C)C)C(=
    O)N[C@H](CNC(=O)C(C)C)C3CCCCC3; CCC(=O)N
    C(Cc1nc2ccc(cc2s1)C(C)C)C(=O)NC(CNC(=O)C
    (C)C)C3CCCCC3; CCC(=O)N[CH](Cc1sc2cc(ccc
    2n1)C(C)C)C(=O)N[CH](CNC(=O)C(C)C)C3CCCC
    C3; CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C
    )C(=O)N[C@H](CNC(=O)C(C)C)C3CCCCC3; C(c1
    ccc3c(c1)sc(CC(NC(=O)CC)C(NC(C2CCCCC2)CN
    C(=O)C(C)C)=O)n3)(C)C    		 N-{(1S)-1-cyclohexyl-2-[(2-methylpropanoyl)amino]ethyl}-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide
    26961 H8T 0 C28 H33 N3 O7 InChI=1S/C28H33N3O7/c1-17
    (2)26-19(4)9-10-24(34)29-
    11-5-7-18(3)13-20(32)14-2
    1(33)15-25-30-22(16-37-25
    )27(35)31-12-6-8-23(31)28
    (36)38-26/h5-10,12-13,16-
    17,19-20,26,32H,11,14-15H
    2,1-4H3,(H,29,34)/b7-5+,1
    0-9+,18-13+/t19-,20-,26-/
    m1/s1;
    CNTGCXRBDCXZRN-FQTGFAPKSA-N    		 C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=
    O)Cc2nc(co2)C(=O)n3cccc3C(=O)O[C@@H]1C(C
    )C)O)/C; CC1C=CC(=O)NCC=CC(=CC(CC(=O)Cc2
    nc(co2)C(=O)n3cccc3C(=O)OC1C(C)C)O)C; CC
    (C)[CH]1OC(=O)c2cccn2C(=O)c3coc(CC(=O)C[
    CH](O)C=C(C)C=CCNC(=O)C=C[CH]1C)n3; CC(C
    )[C@H]1OC(=O)c2cccn2C(=O)c3coc(CC(=O)C[C
    @H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1C)n3    		 Virginiamycin M
    26962 H8U
    ZINC000014637263    		 10 C28 H35 N3 O5 InChI=1S/C28H35N3O5/c1-23
    (2)10-12-35-20-17(36-23)8
    -7-16-19(20)29-21(32)27(1
    6)14-26-15-31-11-9-25(5,3
    4)28(31,22(33)30(26)6)13-
    18(26)24(27,3)4/h7-8,10,1
    2,18,34H,9,11,13-15H2,1-6
    H3,(H,29,32)/t18-,25+,26+
    ,27+,28-/m0/s1;
    UVZZDDLIOJPDKX-ITKQZBBDSA-N    		 CN1C(=O)[C]23C[CH]4C(C)(C)[C]5(C[C]14CN2
    CC[C]3(C)O)C(=O)Nc6c7OC=CC(C)(C)Oc7ccc56
    ; CC1(C=COc2c(ccc3c2NC(=O)C34CC56CN7CCC(
    C7(CC5C4(C)C)C(=O)N6C)(C)O)O1)C; C[C@]1(
    CCN2[C@]13C[C@@H]4[C@](C2)(C[C@@]5(C4(C)
    C)c6ccc7c(c6NC5=O)OC=CC(O7)(C)C)N(C3=O)C
    )O; CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C
    [C@]14CN2CC[C@@]3(C)O)C(=O)Nc6c7OC=CC(C)
    (C)Oc7ccc56    		 Paraherquamide A
    26963 H8V 1 C33 H51 N5 O4 S InChI=1S/C33H51N5O4S/c1-5
    -30(39)35-27(20-31-36-26-
    12-11-25(22(2)3)19-29(26)
    43-31)33(41)37-28(24-9-7-
    6-8-10-24)21-34-32(40)23(
    4)13-14-38-15-17-42-18-16
    -38/h11-12,19,22-24,27-28
    H,5-10,13-18,20-21H2,1-4H
    3,(H,34,40)(H,35,39)(H,37
    ,41)/t23-,27+,28-/m1/s1;
    IHTCRVFPLWRGCT-KEKPKEOLSA-N    		 CCC(=O)N[CH](Cc1sc2cc(ccc2n1)C(C)C)C(=O)
    N[CH](CNC(=O)[CH](C)CCN3CCOCC3)C4CCCCC4;
    CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(
    =O)N[C@H](CNC(=O)[C@H](C)CCN3CCOCC3)C4CC
    CCC4; CCC(=O)NC(Cc1nc2ccc(cc2s1)C(C)C)C(
    =O)NC(CNC(=O)C(C)CCN3CCOCC3)C4CCCCC4; CC
    (c3ccc4nc(CC(NC(=O)CC)C(NC(C1CCCCC1)CNC(
    =O)C(CCN2CCOCC2)C)=O)sc4c3)C; CCC(=O)N[C
    @@H](Cc1nc2ccc(cc2s1)C(C)C)C(=O)N[C@H](C
    NC(=O)[C@H](C)CCN3CCOCC3)C4CCCCC4    		 (2R)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-2-methyl-4-(morpholin-4-yl)butanamide
    26964 H8W 1 C23 H27 N3 O2 InChI=1S/C23H27N3O2/c1-15
    (2)14-26-12-11-18-19(8-9-
    21-20(18)13-24-25-21)23(2
    6)17-6-3-16(4-7-17)5-10-2
    2(27)28/h3-4,6-9,13,15,23
    H,5,10-12,14H2,1-2H3,(H,2
    4,25)(H,27,28)/t23-/m1/s1;
    PXIRDOQOUCTDMZ-HSZRJFAPSA-N    		 CC(C)CN1CCc2c(ccc3c2cn[nH]3)[C@H]1c4ccc(
    cc4)CCC(=O)O; CC(C)CN1CCc2c(ccc3c2cn[nH]
    3)C1c4ccc(cc4)CCC(=O)O; CC(C)CN1CCc2c(cc
    c3[nH]ncc23)[C@H]1c4ccc(CCC(O)=O)cc4; CC
    (C)CN1CCc2c(ccc3[nH]ncc23)[CH]1c4ccc(CCC
    (O)=O)cc4    		 3-[4-[(6~{R})-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]phenyl]propanoic acid
    26965 H8X
    ZINC000001213348    		 3 C21 H22 N2 O4 S InChI=1S/C21H22N2O4S/c1-2
    8(25,26)22(15-17-7-6-12-2
    7-17)13-16(24)14-23-20-10
    -4-2-8-18(20)19-9-3-5-11-
    21(19)23/h2-12,16,24H,13-
    15H2,1H3/t16-/m0/s1;
    OQAFDLPAPSSOHY-INIZCTEOSA-N    		 C[S](=O)(=O)N(C[C@H](O)Cn1c2ccccc2c3cccc
    c13)Cc4occc4; CS(=O)(=O)N(Cc1ccco1)CC(Cn
    2c3ccccc3c4c2cccc4)O; CS(=O)(=O)N(Cc1ccc
    o1)C[C@@H](Cn2c3ccccc3c4c2cccc4)O; C[S](
    =O)(=O)N(C[CH](O)Cn1c2ccccc2c3ccccc13)Cc
    4occc4    		 N-[(2R)-3-carbazol-9-yl-2-oxidanyl-propyl]-N-(furan-2-ylmethyl)methanesulfonamide
    26966 H8Z
    CHEMBL4071151    		 1 C15 H16 N6 O InChI=1S/C15H16N6O/c1-3-1
    1-13-14(16)17-9-18-15(13)
    21(19-11)10-6-5-7-20(8-10
    )12(22)4-2/h1,4,9-10H,2,5
    -8H2,(H2,16,17,18)/t10-/m
    1/s1;
    XXFDMGXYEIKFNZ-SNVBAGLBSA-N    		 Nc1ncnc2n(nc(C#C)c12)[C@@H]3CCCN(C3)C(=O
    )C=C; C=CC(=O)N1CCCC(C1)n2c3c(c(n2)C#C)c
    (ncn3)N; Nc1ncnc2n(nc(C#C)c12)[CH]3CCCN(
    C3)C(=O)C=C; C=CC(=O)N1CCC[C@H](C1)n2c3c
    (c(n2)C#C)c(ncn3)N    		 1-[(3~{R})-3-(4-azanyl-3-ethynyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
    26967 H90
    CHEMBL2324558
    ZINC000095585710    		 2 C26 H18 N4 O3 InChI=1S/C26H18N4O3/c31-2
    4(19-4-2-1-3-5-19)20-8-6-
    18(7-9-20)23-14-21(26(32)
    33)22-15-28-30(25(22)29-2
    3)16-17-10-12-27-13-11-17
    /h1-15H,16H2,(H,32,33);
    PTCVSDDJAQNAKH-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)c2ccc(cc2)c3cc(c4cnn(c4n3
    )Cc5ccncc5)C(=O)O; OC(=O)c1cc(nc2n(Cc3cc
    ncc3)ncc12)c4ccc(cc4)C(=O)c5ccccc5; O=C(
    O)c1cc(nc2c1cnn2Cc3ccncc3)c5ccc(C(=O)c4c
    cccc4)cc5    		 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
    26968 H91 1 C26 H28 Cl2 N4 O2 InChI=1S/C26H28Cl2N4O2/c1
    -31(2)14-15-3-6-19(7-4-15
    )32-24-18(13-30-26(32)34)
    12-29-23-8-5-16(9-20(23)2
    4)17-10-21(27)25(33)22(28
    )11-17/h5,8-12,15,19,33H,
    3-4,6-7,13-14H2,1-2H3,(H,
    30,34)/t15-,19-;
    FUVRHGKKWNNBJX-RHDGDCLCSA-N    		 CN(C)CC1CCC(CC1)N2c3c4cc(ccc4ncc3CNC2=O)
    c5cc(c(c(c5)Cl)O)Cl; N(C)(CC5CCC(N1c3c(C
    NC1=O)cnc2ccc(cc23)c4cc(c(c(c4)Cl)O)Cl)C
    C5)C; CN(C)C[C@H]1CC[C@@H](CC1)N2C(=O)NC
    c3cnc4ccc(cc4c23)c5cc(Cl)c(O)c(Cl)c5; CN
    (C)C[CH]1CC[CH](CC1)N2C(=O)NCc3cnc4ccc(c
    c4c23)c5cc(Cl)c(O)c(Cl)c5    		 9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3,4-dihydropyrimido[5,4-c]quinolin-2(1H)-one
    26969 H92 20 C18 H18 F N3 O InChI=1S/C18H18FN3O/c19-1
    7-15(10-1-3-11(4-2-10)18(
    20)23)7-12(9-21-17)14-8-1
    3-5-6-16(14)22-13/h1-4,7,
    9,13-14,16,22H,5-6,8H2,(H
    2,20,23)/t13-,14+,16+/m0/
    s1;
    QGEMISSKSNIODJ-SQWLQELKSA-N    		 c1cc(ccc1c2cc(cnc2F)C3CC4CCC3N4)C(=O)N;
    c1cc(ccc1c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H
    ]3N4)C(=O)N; NC(=O)c1ccc(cc1)c2cc(cnc2F)
    [CH]3C[CH]4CC[CH]3N4; NC(=O)c1ccc(cc1)c2
    cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4    		 4-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]benzamide
    26970 H93
    CHEMBL3246759
    ZINC000005344125    		 2 C11 H15 N5 O5 InChI=1S/C11H15N5O5/c1-15
    -9(20)5-8(14-11(15)12)16(
    3-13-5)10-7(19)6(18)4(2-1
    7)21-10/h3-4,6-7,10,17-19
    H,2H2,1H3,(H2,12,14)/t4-,
    6-,7-,10-/m1/s1;
    UTAIYTHAJQNQDW-KQYNXXCUSA-N    		 CN1C(=O)c2c(n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO)O)O)N=C1N; CN1C(=Nc2n(cnc2C1=O
    )[CH]3O[CH](CO)[CH](O)[CH]3O)N; CN1C(=O)
    c2c(n(cn2)C3C(C(C(O3)CO)O)O)N=C1N; CN1C(
    =Nc2n(cnc2C1=O)[C@@H]3O[C@H](CO)[C@@H](O
    )[C@H]3O)N    		 2-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1-methyl-purin-6-one
    26971 H94 3 C19 H16 F6 N6 O2 InChI=1S/C19H16F6N6O2/c20
    -18(21,22)11-5-12(27-8-10
    (11)7-26)31-3-1-9(2-4-31)
    15-14-16(30-29-15)28-13(3
    2)6-17(14,33)19(23,24)25/
    h5,8-9,33H,1-4,6H2,(H2,28
    ,29,30,32)/t17-/m1/s1;
    VTEXGUOJJDWHCA-QGZVFWFLSA-N    		 c1c(c(cnc1N2CCC(CC2)c3c4c(n[nH]3)NC(=O)C
    C4(C(F)(F)F)O)C#N)C(F)(F)F; O[C@@]1(CC(=
    O)Nc2n[nH]c(C3CCN(CC3)c4cc(c(cn4)C#N)C(F
    )(F)F)c12)C(F)(F)F; c1c(c(cnc1N2CCC(CC2)
    c3c4c(n[nH]3)NC(=O)C[C@@]4(C(F)(F)F)O)C#
    N)C(F)(F)F; O[C]1(CC(=O)Nc2n[nH]c(C3CCN(
    CC3)c4cc(c(cn4)C#N)C(F)(F)F)c12)C(F)(F)F
    ; c3(C1CCN(CC1)c2cc(C(F)(F)F)c(C#N)cn2)n
    nc4c3C(C(F)(F)F)(O)CC(N4)=O    		 6-{4-[(4R)-4-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine-3-carbonitrile
    26972 H95
    ZINC000012359064    		 1 C6 H14 O2 InChI=1S/C6H14O2/c1-5(7)3
    -4-6(2)8/h5-8H,3-4H2,1-2H
    3/t5-,6+;
    OHMBHFSEKCCCBW-OLQVQODUSA-N    		 CC(CCC(C)O)O; C[C@H](CC[C@H](C)O)O; C[CH
    ](O)CC[CH](C)O; C[C@H](O)CC[C@@H](C)O    		 (2~{S},5~{R})-hexane-2,5-diol
    26973 H96 1 C21 H24 N2 O3 S InChI=1S/C21H24N2O3S/c1-2
    5-15-3-4-19-17(8-15)21(27
    -12-13-5-6-22-10-13)18-9-
    16(26-2)7-14(11-24)20(18)
    23-19/h3-4,7-9,13,22,24H,
    5-6,10-12H2,1-2H3/t13-/m1
    /s1;
    PBGPFWACZLCJFH-CYBMUJFWSA-N    		 COc1ccc2nc3c(CO)cc(OC)cc3c(SC[CH]4CCNC4)
    c2c1; COc1ccc2c(c1)c(c3cc(cc(c3n2)CO)OC)
    SC[C@@H]4CCNC4; COc1ccc2nc3c(CO)cc(OC)cc
    3c(SC[C@@H]4CCNC4)c2c1; COc1ccc2c(c1)c(c
    3cc(cc(c3n2)CO)OC)SCC4CCNC4    		 [2,7-dimethoxy-9-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol
    26974 H97
    CHEMBL1738811
    ZINC000066156873    		 2 C31 H44 F6 O4 InChI=1S/C31H44F6O4/c1-27
    (2,40)14-4-7-21(9-6-16-29
    (41,30(32,33)34)31(35,36)
    37)25-12-13-26-22(8-5-15-
    28(25,26)3)11-10-20-17-23
    (38)19-24(39)18-20/h10-11
    ,21,23-26,38-41H,4-5,7-9,
    12-15,17-19H2,1-3H3/b22-1
    1+/t21-,23-,24-,25-,26+,2
    8-/m1/s1;
    RAYDHJNMFBHXHA-DUSBBPLISA-N    		 FC(F)(F)C(O)(C#CCC(CCCC(O)(C)C)C2CCC3C(=
    C\C=C1\CC(O)CC(O)C1)\CCCC23C)C(F)(F)F; C
    C(C)(O)CCC[CH](CC#CC(O)(C(F)(F)F)C(F)(F)
    F)[CH]1CC[CH]2C(CCC[C]12C)=C[CH]=[C]3C[C
    H](O)[CH2][CH](O)C3; CC(C)(O)CCC[C@H](CC
    #CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2C
    (/CCC[C@]12C)=C/[CH]=[C]3C[C@@H](O)[CH2]
    [C@H](O)C3; CC12CCCC(=CC=C3CC(CC(C3)O)O)
    C1CCC2C(CCCC(C)(C)O)CC#CC(C(F)(F)F)(C(F)
    (F)F)O; C[C@]12CCC/C(=C\C=C3C[C@H](C[C@@
    H](C3)O)O)/[C@@H]1CC[C@@H]2[C@H](CCCC(C)
    (C)O)CC#CC(C(F)(F)F)(C(F)(F)F)O    		 (1R,3R,7E,17beta)-17-[(1R)-6,6,6-trifluoro-5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)hex-3-yn-1-yl]-9,1 0-secoestra-5,7-diene-1,3-diol;
    1,25-dihydroxy-20R-21(3-trideuteromethyl-3-hydroxy-4,4,4-trideuterobutyl)-23-yne-26,27-hexafluoro-19-nor-cholecalcifero l (Gemini--0097)
    26975 H98
    CHEMBL1363
    DB01274
    ZINC000002599970    		 5 C19 H24 N2 O4 InChI=1S/C19H24N2O4/c1-13
    (9-14-3-6-16(25-2)7-4-14)
    20-11-19(24)15-5-8-18(23)
    17(10-15)21-12-22/h3-8,10
    ,12-13,19-20,23-24H,9,11H
    2,1-2H3,(H,21,22)/t13-,19
    +/m1/s1;
    BPZSYCZIITTYBL-YJYMSZOUSA-N    		 CC(Cc1ccc(cc1)OC)NCC(c2ccc(c(c2)NC=O)O)O
    ; C[C@H](Cc1ccc(cc1)OC)NC[C@@H](c2ccc(c(
    c2)NC=O)O)O; COc1ccc(C[CH](C)NC[CH](O)c2
    ccc(O)c(NC=O)c2)cc1; COc1ccc(C[C@@H](C)N
    C[C@H](O)c2ccc(O)c(NC=O)c2)cc1    		 ~{N}-[5-[(1~{R})-2-[[(2~{R})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide
    26976 H99 1 C22 H24 F2 N2 O2 S InChI=1S/C22H24F2N2O2S/c1
    -27-14-3-4-19-16(9-14)21(
    29-12-13-5-7-25-8-6-13)17
    -10-15(28-2)11-18(22(23)2
    4)20(17)26-19/h3-4,9-11,1
    3,22,25H,5-8,12H2,1-2H3;
    SGQDLYHYSRLRJV-UHFFFAOYSA-N    		 COc1ccc2nc3c(cc(OC)cc3c(SCC4CCNCC4)c2c1)
    C(F)F; COc1ccc2c(c1)c(c3cc(cc(c3n2)C(F)F
    )OC)SCC4CCNCC4    		 4-[bis(fluoranyl)methyl]-2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine
    26977 H9A 2 C5 H13 O3 P InChI=1S/C5H13O3P/c1-4-9(
    6,7)8-5(2)3/h5H,4H2,1-3H3
    ,(H,6,7);
    QSYAHOJZVYVHEY-UHFFFAOYSA-N    		 CC[P](O)(=O)OC(C)C; P(OC(C)C)(O)(=O)CC;
    CCP(=O)(O)OC(C)C    		 propan-2-yl hydrogen (R)-ethylphosphonate
    26978 H9B 2 C21 H24 F3 N3 O InChI=1S/C21H24F3N3O/c1-2
    -18(26)19(28)27-20(12-25)
    11-17(20)15-5-3-13(4-6-15
    )14-7-9-16(10-8-14)21(22,
    23)24/h3-10,17-18H,2,11-1
    2,25-26H2,1H3,(H,27,28)/t
    17-,18+,20+/m1/s1;
    HMCDKUBGFVFWGK-HBFSDRIKSA-N    		 CC[CH](N)C(=O)N[C]1(CN)C[CH]1c2ccc(cc2)c
    3ccc(cc3)C(F)(F)F; CCC(C(=O)NC1(CC1c2ccc
    (cc2)c3ccc(cc3)C(F)(F)F)CN)N; CC[C@@H](C
    (=O)N[C@@]1(C[C@@H]1c2ccc(cc2)c3ccc(cc3)
    C(F)(F)F)CN)N; CC[C@H](N)C(=O)N[C@]1(CN)
    C[C@@H]1c2ccc(cc2)c3ccc(cc3)C(F)(F)F    		 (2~{S})-~{N}-[(1~{R},2~{R})-1-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-2-azanyl-butanamide
    26979 H9C 0 C24 H16 N4 Pt InChI=1S/2C12H8N2.Pt/c2*1
    -3-9-5-6-10-4-2-8-14-12(1
    0)11(9)13-7-1;/h2*1-8H;;
    PMTHRTGZYZUPOQ-UHFFFAOYSA-N    		 c1cc2c3c4c1C=CC=[N]4[Pt]5([N]3=CC=C2)[N]
    6=C7C(=CC=C6)C=CC8=C7[N]5=CC=C8; [Pt].c1
    cnc2c(c1)ccc3cccnc23.c4cnc5c(c4)ccc6cccn
    c56    		 Bis(1,10-phenanthroline)platinum(II)
    26980 H9D 1 C22 H29 N11 O7 InChI=1S/C22H29N11O7/c23-
    17-11-19(28-5-26-17)32(7-
    30-11)21-15(37)13(35)9(39
    -21)3-24-1-2-25-18-12-20(
    29-6-27-18)33(8-31-12)22-
    16(38)14(36)10(4-34)40-22
    /h5-10,13-16,21-22,24,34-
    38H,1-4H2,(H2,23,26,28)(H
    ,25,27,29);
    KXVQIOSAWUIUMH-UHFFFAOYSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNCCNc4c5c(
    ncn4)n(cn5)C6C(C(C(O6)CO)O)O)O)O)N; Nc1n
    cnc2n(cnc12)[C@@H]3O[C@H](CNCCNc4ncnc5n(
    cnc45)[C@@H]6O[C@@H](CO)[C@@H](O)[C@H]6O
    )[C@@H](O)[C@H]3O; c1nc(c2c(n1)n(cn2)[C@
    H]3[C@@H]([C@@H]([C@H](O3)CNCCNc4c5c(ncn
    4)n(cn5)[C@H]6[C@@H]([C@@H]([C@@H](O6)CO
    )O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](C
    NCCNc4ncnc5n(cnc45)[CH]6O[CH](CO)[CH](O)
    [CH]6O)[CH](O)[CH]3O    		 (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[2-[[9-[(2~{R},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]ethylamino]methyl]oxolane-3,4-diol
    26981 H9E 2 C9 H9 B Br O3 S InChI=1S/C9H9BBrO3S/c11-5
    -6-1-2-8-7(3-6)4-9(15-8)1
    0(12,13)14/h1-4,12-14H,5H
    2/q-1;
    YBCAXTUNRJBXIK-UHFFFAOYSA-N    		 O[B-](O)(O)c1sc2ccc(CBr)cc2c1; [B-](c1cc
    2cc(ccc2s1)CBr)(O)(O)O    		 [5-(bromomethyl)-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
    26982 H9F
    CHEMBL932
    DB00975
    ZINC000000643046    		 5 C24 H40 N8 O4 InChI=1S/C24H40N8O4/c33-1
    5-11-31(12-16-34)23-26-20
    -19(21(27-23)29-7-3-1-4-8
    -29)25-24(32(13-17-35)14-
    18-36)28-22(20)30-9-5-2-6
    -10-30/h33-36H,1-18H2;
    IZEKFCXSFNUWAM-UHFFFAOYSA-N    		 OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)
    c3n1)N(CCO)CCO; C1CCN(CC1)c2c3c(c(nc(n3)
    N(CCO)CCO)N4CCCCC4)nc(n2)N(CCO)CCO    		 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
    26983 H9G 1 C18 H16 N8 O2 InChI=1S/C18H16N8O2/c1-8-
    7-27-15-13(8)12(6-11-14(1
    5)16(19)22-18(20)21-11)28
    -10-4-2-3-9(5-10)17-23-25
    -26-24-17/h2-6,8H,7H2,1H3
    ,(H4,19,20,21,22)(H,23,24
    ,25,26)/t8-/m0/s1;
    HXCFGIFBIXRFOX-QMMMGPOBSA-N    		 C[CH]1COc2c1c(Oc3cccc(c3)c4[nH]nnn4)cc5n
    c(N)nc(N)c25; c1(cccc(c1)c2nnnn2)Oc5c3c(
    OCC3C)c4c(N)nc(nc4c5)N; C[C@H]1COc2c1c(c
    c3c2c(nc(n3)N)N)Oc4cccc(c4)c5[nH]nnn5; C
    [C@H]1COc2c1c(Oc3cccc(c3)c4[nH]nnn4)cc5n
    c(N)nc(N)c25; CC1COc2c1c(cc3c2c(nc(n3)N)
    N)Oc4cccc(c4)c5[nH]nnn5    		 (3R)-3-methyl-4-[3-(1H-tetrazol-5-yl)phenoxy]-2,3-dihydrofuro[2,3-f]quinazoline-7,9-diamine
    26984 H9H 3 C28 H35 N5 O3 S InChI=1S/C28H35N5O3S/c1-3
    2-15-17-33(18-16-32)37(35
    ,36)24-11-9-22(10-12-24)2
    1-5-7-23(8-6-21)25-19-28(
    25,20-29)31-26(34)27(30)1
    3-3-2-4-14-27/h5-12,25H,2
    -4,13-19,30H2,1H3,(H,31,3
    4)/t25-,28+/m1/s1;
    SWZRIDKYXBZXMW-NAKRPHOHSA-N    		 CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc
    3)[CH]4C[C]4(NC(=O)C5(N)CCCCC5)C#N; CN1C
    CN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[C
    @H]4C[C@]4(NC(=O)C5(N)CCCCC5)C#N; CN1CCN
    (CC1)S(=O)(=O)c2ccc(cc2)c3ccc(cc3)C4CC4(
    C#N)NC(=O)C5(CCCCC5)N; CN1CCN(CC1)S(=O)(
    =O)c2ccc(cc2)c3ccc(cc3)[C@H]4C[C@@]4(C#N
    )NC(=O)C5(CCCCC5)N    		 1-azanyl-~{N}-[(1~{R},2~{R})-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]cyclohexane-1-carboxamide
    26985 H9I 1 C20 H26 N4 O5 InChI=1S/C20H26N4O5/c1-2-
    14-17(18(21)24-19(22)23-1
    4)29-12-20(9-27-10-20)11-
    28-15-6-4-3-5-13(15)7-8-1
    6(25)26/h3-6H,2,7-12H2,1H
    3,(H,25,26)(H4,21,22,23,2
    4);
    RCIRFPIVZRLWFR-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1OCC2(COC2)COc3ccccc3CCC(
    O)=O; CCc1c(c(nc(n1)N)N)OCC2(COC2)COc3cc
    ccc3CCC(=O)O; O=C(O)CCc1ccccc1OCC1(COc2c
    (N)nc(N)nc2CC)COC1    		 3-{2-[(3-{[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]methyl}oxetan-3-yl)methoxy]phenyl}propanoic acid
    26986 H9J 2 C9 H14 F3 N O6 InChI=1S/C9H14F3NO6/c10-9
    (11,12)8(19)13-3-6(17)4(1
    5)2(1-14)5(16)7(3)18/h2-7
    ,14-18H,1H2,(H,13,19)/t2-
    ,3-,4-,5-,6-,7-/m1/s1;
    RPAYCNWWSJECNN-ZGGPPPIHSA-N    		 C(C1C(C(C(C(C1O)O)NC(=O)C(F)(F)F)O)O)O;
    OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](NC(=O)C
    (F)(F)F)[C@@H](O)[C@@H]1O; OC[CH]1[CH](O
    )[CH](O)[CH](NC(=O)C(F)(F)F)[CH](O)[CH]1
    O; C1(C(C(C(C(C1NC(C(F)(F)F)=O)O)O)CO)O)
    O; C(C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)N
    C(=O)C(F)(F)F)O)O)O    		 2,2,2-trifluoro-N-[(1R,2R,3R,4R,5R,6R)-2,3,5,6-tetrahydroxy-4-(hydroxymethyl)cyclohexyl]acetamide
    26987 H9K
    CHEMBL391449
    ZINC000028822258    		 1 C22 H16 N2 O2 InChI=1S/C22H16N2O2/c25-1
    7-7-5-14(6-8-17)13-1-3-15
    (4-2-13)21-20-12-16-11-18
    (26)9-10-19(16)22(20)24-2
    3-21/h1-11,25-26H,12H2,(H
    ,23,24);
    YHNRFNJYCLUDHD-UHFFFAOYSA-N    		 c1cc(ccc1c2ccc(cc2)O)c3c4c(n[nH]3)-c5ccc
    (cc5C4)O; Oc1ccc(cc1)c2ccc(cc2)c3c5c(nn3
    )c4ccc(O)cc4C5; Oc1ccc(cc1)c2ccc(cc2)c3[
    nH]nc4c3Cc5cc(O)ccc45    		 3-(4'-hydroxybiphenyl-4-yl)-2,4-dihydroindeno[1,2-c]pyrazol-6-ol
    26988 H9L 4 C5 H10 O3 S InChI=1S/C5H10O3S/c1-9-3-
    2-4(6)5(7)8/h4,6H,2-3H2,1
    H3,(H,7,8);
    ONFOSYPQQXJWGS-UHFFFAOYSA-N    		 CSCC[C@@H](O)C(O)=O; CSCC[CH](O)C(O)=O;
    CSCCC(C(=O)O)O    		 4-methylsulfanyl-2-oxidanyl-butanoic acid
    26989 H9M 1 C31 H49 N5 O3 S InChI=1S/C31H49N5O3S/c1-7
    -28(37)33-25(18-29-34-24-
    14-13-23(20(2)3)17-27(24)
    40-29)31(39)35-26(22-11-9
    -8-10-12-22)19-32-30(38)2
    1(4)15-16-36(5)6/h13-14,1
    7,20-22,25-26H,7-12,15-16
    ,18-19H2,1-6H3,(H,32,38)(
    H,33,37)(H,35,39)/t21-,25
    -,26+/m0/s1;
    JOVHNLOAONWRGQ-OUIFVKKZSA-N    		 CCC(=O)N[C@@H](Cc1nc2ccc(cc2s1)C(C)C)C(=
    O)N[C@H](CNC(=O)[C@@H](C)CCN(C)C)C3CCCCC
    3; CCC(=O)NC(Cc1nc2ccc(cc2s1)C(C)C)C(=O)
    NC(CNC(=O)C(C)CCN(C)C)C3CCCCC3; CCC(=O)N
    [CH](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[CH](CN
    C(=O)[CH](C)CCN(C)C)C3CCCCC3; CCC(=O)N[C
    @@H](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[C@H](C
    NC(=O)[C@@H](C)CCN(C)C)C3CCCCC3; s1c(nc2
    c1cc(cc2)C(C)C)CC(C(=O)NC(C3CCCCC3)CNC(=
    O)C(CCN(C)C)C)NC(=O)CC    		 (2S)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(dimethylamino)-2-methylbutanamide
    26990 H9O 4 C10 H9 B O4 InChI=1S/C10H9BO4/c1-6(10
    (12)13)9-7-4-2-3-5-8(7)11
    (14)15-9/h2-5,9,14H,1H2,(
    H,12,13)/t9-/m0/s1;
    BRBGRVSFRVLGNY-VIFPVBQESA-N    		 B1(c2ccccc2C(O1)C(=C)C(=O)O)O; OB1O[C@@H
    ](C(=C)C(O)=O)c2ccccc12; B1(c2ccccc2[C@@
    H](O1)C(=C)C(=O)O)O; OB1O[CH](C(=C)C(O)=
    O)c2ccccc12    		 2-[(3R)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid
    26991 H9P 1 C31 H44 N6 O3 S InChI=1S/C31H44N6O3S/c1-5
    -28(38)34-25(16-29-35-24-
    12-11-23(20(2)3)15-27(24)
    41-29)31(40)36-26(22-9-7-
    6-8-10-22)17-33-30(39)21(
    4)18-37-14-13-32-19-37/h1
    1-15,19-22,25-26H,5-10,16
    -18H2,1-4H3,(H,33,39)(H,3
    4,38)(H,36,40)/t21-,25-,2
    6+/m0/s1;
    SJDWTXOIFWWWBR-OUIFVKKZSA-N    		 CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(=
    O)N[C@H](CNC(=O)[C@@H](C)Cn3ccnc3)C4CCCC
    C4; CCC(=O)N[C@@H](Cc1nc2ccc(cc2s1)C(C)C
    )C(=O)N[C@H](CNC(=O)[C@@H](C)Cn3ccnc3)C4
    CCCCC4; CCC(=O)N[CH](Cc1sc2cc(ccc2n1)C(C
    )C)C(=O)N[CH](CNC(=O)[CH](C)Cn3ccnc3)C4C
    CCCC4; CCC(=O)NC(Cc1nc2ccc(cc2s1)C(C)C)C
    (=O)NC(CNC(=O)C(C)Cn3ccnc3)C4CCCCC4; O=C
    (C(NC(CC)=O)Cc1nc2c(s1)cc(cc2)C(C)C)NC(C
    3CCCCC3)CNC(C(C)Cn4cncc4)=O    		 N-[(1S)-1-cyclohexyl-2-{[(2S)-3-(1H-imidazol-1-yl)-2-methylpropanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide
    26992 H9R
    CHEMBL239559
    ZINC000004349262    		 4 C21 H20 O11 InChI=1S/C21H20O11/c22-6-
    14-17(27)19(29)20(30)21(3
    2-14)16-11(26)5-13-15(18(
    16)28)10(25)4-12(31-13)7-
    1-2-8(23)9(24)3-7/h1-5,14
    ,17,19-24,26-30H,6H2/t14-
    ,17-,19+,20-,21+/m1/s1;
    ODBRNZZJSYPIDI-VJXVFPJBSA-N    		 c1cc(c(cc1C2=CC(=O)c3c(cc(c(c3O)C4C(C(C(
    C(O4)CO)O)O)O)O)O2)O)O; c1cc(c(cc1C2=CC(
    =O)c3c(cc(c(c3O)[C@H]4[C@@H]([C@H]([C@@H
    ]([C@H](O4)CO)O)O)O)O)O2)O)O; OC[CH]1O[C
    H]([CH](O)[CH](O)[CH]1O)c2c(O)cc3OC(=CC(
    =O)c3c2O)c4ccc(O)c(O)c4; OC[C@H]1O[C@H](
    [C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3OC(=C
    C(=O)c3c2O)c4ccc(O)c(O)c4    		 2-[3,4-bis(oxidanyl)phenyl]-6-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one
    26993 H9S
    CHEMBL5795398    		 1 C32 H47 N5 O4 S InChI=1S/C32H47N5O4S/c1-4
    -29(38)34-26(20-31-35-25-
    13-12-24(22(2)3)19-28(25)
    42-31)32(40)36-27(23-9-6-
    5-7-10-23)21-33-30(39)11-
    8-14-37-15-17-41-18-16-37
    /h8,11-13,19,22-23,26-27H
    ,4-7,9-10,14-18,20-21H2,1
    -3H3,(H,33,39)(H,34,38)(H
    ,36,40)/b11-8+/t26-,27+/m
    0/s1;
    UJFGLWDCOSKDAK-LXTBRXRSSA-N    		 C(C)(C)c1ccc2c(c1)sc(n2)CC(C(=O)NC(CNC(=
    O)[C@H]=CCN3CCOCC3)C4CCCCC4)NC(CC)=O; CC
    C(=O)N[CH](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[
    CH](CNC(=O)C=CCN3CCOCC3)C4CCCCC4; CCC(=O
    )N[C@@H](Cc1nc2ccc(cc2s1)C(C)C)C(=O)N[C@
    H](CNC(=O)/C=C/CN3CCOCC3)C4CCCCC4; CCC(=
    O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[C
    @H](CNC(=O)/C=C/CN3CCOCC3)C4CCCCC4; CCC(
    =O)NC(Cc1nc2ccc(cc2s1)C(C)C)C(=O)NC(CNC(
    =O)C=CCN3CCOCC3)C4CCCCC4    		 (2E)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(morpholin-4-yl)but-2-enamide
    26994 H9T 2 C7 H13 N O4 InChI=1S/C7H13NO4/c9-1-2-
    3-4(8-3)6(11)7(12)5(2)10/
    h2-12H,1H2/t2-,3-,4-,5-,6
    -,7-/m0/s1;
    GPIFFOGPRPKRHS-CLYCCYFHSA-N    		 C(C1C2C(N2)C(C(C1O)O)O)O; OC[C@@H]1[C@H]
    (O)[C@H](O)[C@@H](O)[C@H]2N[C@@H]12; OC[
    CH]1[CH](O)[CH](O)[CH](O)[CH]2N[CH]12; C
    ([C@H]1[C@H]2[C@H](N2)[C@@H]([C@H]([C@H]
    1O)O)O)O    		 (1~{S},2~{S},3~{S},4~{S},5~{R},6~{S})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol
    26995 H9U 1 C27 H44 N4 O17 InChI=1S/C27H44N4O17/c1-9
    (23(40)31-13(25(42)43)5-6
    -16(36)37)28-24(41)10(2)4
    5-22-18(30-12(4)35)26(44)
    46-15(8-33)21(22)48-27-17
    (29-11(3)34)20(39)19(38)1
    4(7-32)47-27/h9-10,13-15,
    17-22,26-27,32-33,38-39,4
    4H,5-8H2,1-4H3,(H,28,41)(
    H,29,34)(H,30,35)(H,31,40
    )(H,36,37)(H,42,43)/t9-,1
    0+,13+,14+,15+,17+,18+,19
    +,20+,21+,22+,26-,27-/m0/
    s1;
    ZIRNZNIZUAXLNB-XNKNRSQBSA-N    		 C[CH](NC(=O)[CH](C)O[CH]1[CH](NC(C)=O)[C
    H](O)O[CH](CO)[CH]1O[CH]2O[CH](CO)[CH](O
    )[CH](O)[CH]2NC(C)=O)C(=O)N[CH](CCC(O)=O
    )C(O)=O; CC(C(=O)NC(CCC(=O)O)C(=O)O)NC(=
    O)C(C)OC1C(C(OC(C1OC2C(C(C(C(O2)CO)O)O)N
    C(=O)C)CO)O)NC(=O)C; C[C@@H](C(=O)N[C@H]
    (CCC(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1
    [C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H](
    [C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)
    O)NC(=O)C; C[C@H](NC(=O)[C@@H](C)O[C@@H]
    1[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]
    1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H
    ]2NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O    		 (2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid
    26996 H9V 15 C17 H12 Cl F3 N2 InChI=1S/C17H12ClF3N2/c18
    -11-5-12(20)16(13(21)6-11
    )9-1-3-10(4-2-9)17-14(7-1
    9)23-15(17)8-22/h1-6,14-1
    5,17,23H,7H2/t14-,15-,17+
    /m0/s1;
    XHUZEPHBFHVYMY-YQQAZPJKSA-N    		 FC[CH]1N[CH](C#N)[CH]1c2ccc(cc2)c3c(F)cc
    (Cl)cc3F; c1cc(ccc1c2c(cc(cc2F)Cl)F)C3C(
    NC3C#N)CF; c1cc(ccc1c2c(cc(cc2F)Cl)F)[C@
    @H]3[C@@H](N[C@H]3C#N)CF; FC[C@@H]1N[C@@
    H](C#N)[C@@H]1c2ccc(cc2)c3c(F)cc(Cl)cc3F
    ; c1cc(ccc1C2C(CF)NC2C#N)c3c(cc(cc3F)Cl)
    F    		 (2R,3S,4R)-3-(4'-chloro-2',6'-difluoro[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile
    26997 H9X 1 C12 H13 Br2 N3 O6 S InChI=1S/C12H13Br2N3O6S/c
    13-7-1-3-9(4-2-7)24(22,23
    )15-12-10(16(18)19)5-8(14
    )6-11(12)17(20)21/h1-6,15
    ,18-23H;
    NHTMTRVPPRZTCB-UHFFFAOYSA-N    		 c1cc(ccc1S(Nc2c(cc(cc2N(O)O)Br)N(O)O)(O)
    O)Br; ON(O)c1cc(Br)cc(N(O)O)c1N[S](O)(O)
    c2ccc(Br)cc2    		 5-bromanyl-N2-[(4-bromophenyl)-bis(oxidanyl)-$l^4-sulfanyl]-N1,N1,N3,N3-tetrakis(oxidanyl)benzene-1,2,3-triamine
    26998 H9Y
    CHEMBL3342978
    ZINC000210929423    		 3 C21 H14 F2 N4 O4 InChI=1S/C21H14F2N4O4/c22
    -14-1-2-17(19(8-14)30-6-5
    -26-4-3-20(28)25-21(26)29
    )31-18-9-15(23)12-27-11-1
    3(10-24)7-16(18)27/h1-4,7
    -9,11-12H,5-6H2,(H,25,28,
    29);
    ZZRRYEXYIVBDNM-UHFFFAOYSA-N    		 c1cc(c(cc1F)OCCN2C=CC(=O)NC2=O)Oc3cc(cn4
    c3cc(c4)C#N)F; Fc1ccc(Oc2cc(F)cn3cc(cc23
    )C#N)c(OCCN4C=CC(=O)NC4=O)c1; N#Cc2cc1c(
    cc(cn1c2)F)Oc3ccc(cc3OCCN4C(NC(=O)C=C4)=
    O)F    		 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile
    26999 H9Z 1 C29 H29 N7 O InChI=1S/C29H29N7O/c1-35-
    12-3-4-21(18-35)34-29(37)
    23-7-9-30-17-26(23)33-22-
    15-24(28-25(16-22)31-10-1
    1-32-28)20-6-5-19-8-13-36
    (2)27(19)14-20/h5-11,13-1
    7,21,33H,3-4,12,18H2,1-2H
    3,(H,34,37)/t21-/m0/s1;
    CZIVVJNETCQZQP-NRFANRHFSA-N    		 CN1CCC[CH](C1)NC(=O)c2ccncc2Nc3cc4nccnc4
    c(c3)c5ccc6ccn(C)c6c5; CN1CCC[C@@H](C1)N
    C(=O)c2ccncc2Nc3cc4nccnc4c(c3)c5ccc6ccn(
    C)c6c5; Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)
    Nc5cnccc5C(=O)N[C@H]6CCCN(C6)C; Cn1ccc2c
    1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5C(=O)NC
    6CCCN(C6)C    		 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpiperidin-3-yl]pyridine-4-carboxamide
    27000 HA0
    ZINC000066156875    		 1 C24 H30 N2 O6 InChI=1S/C24H30N2O6/c1-2-
    8-17(21(27)28)14-24(11-6-
    7-12-24)23(31)26-18(22(29
    )30)13-20-25-15-19(32-20)
    16-9-4-3-5-10-16/h3-5,9-1
    0,15,17-18H,2,6-8,11-14H2
    ,1H3,(H,26,31)(H,27,28)(H
    ,29,30)/t17-,18-/m1/s1;
    SFZJKCPBOHKUKC-QZTJIDSGSA-N    		 CCCC(CC1(CCCC1)C(=O)NC(Cc2ncc(o2)c3ccccc
    3)C(=O)O)C(=O)O; CCC[CH](CC1(CCCC1)C(=O)
    N[CH](Cc2oc(cn2)c3ccccc3)C(O)=O)C(O)=O;
    CCC[C@H](CC1(CCCC1)C(=O)N[C@H](Cc2ncc(o2
    )c3ccccc3)C(=O)O)C(=O)O; O=C(O)C(CCC)CC3
    (C(=O)NC(C(=O)O)Cc1ncc(o1)c2ccccc2)CCCC3
    ; CCC[C@H](CC1(CCCC1)C(=O)N[C@H](Cc2oc(c
    n2)c3ccccc3)C(O)=O)C(O)=O    		 HETEROARYLALANINE 5-PHENYL OXAZOLE
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).