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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
    23001 HYF
    ZINC000014514079    		 1 C35 H52 O4 InChI=1S/C35H52O4/c1-22(2
    )13-12-19-33(11)27(16-14-
    23(3)4)21-34(20-18-25(7)8
    )30(37)28(17-15-24(5)6)31
    (38)35(33,32(34)39)29(36)
    26(9)10/h13-15,18,26-27,3
    8H,12,16-17,19-21H2,1-11H
    3/t27-,33-,34-,35+/m1/s1;
    IWBJJCOKGLUQIZ-OJCNYLSASA-N    		 CC(C)C(=O)C12C(=C(C(=O)C(C1=O)(CC(C2(C)C
    CC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C)O; C
    C(C)C(=O)[C@]12C(=C(C(=O)[C@](C1=O)(C[C@
    H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)
    CC=C(C)C)O; CC(C)C(=O)[C]12C(=C(CC=C(C)C
    )C(=O)[C](CC=C(C)C)(C[CH](CC=C(C)C)[C]1(
    C)CCC=C(C)C)C2=O)O; CC(C)C(=O)[C@@]12C(=
    C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@@H](
    CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O)O; O=C1
    C2(C(O)=C(C(=O)C1(CC(C\C=C(/C)C)C2(C)CC\
    C=C(/C)C)C\C=C(/C)C)C\C=C(/C)C)C(=O)C(C)
    C    		 4-HYDROXY-5-ISOBUTYRYL-6-METHYL-1,3,7-TRIS-(3-METHYL-BUT-2-ENYL)-6-(4-METHYL-PENT-3-ENYL)-BICYCLO[3.3.1]NON-3-ENE-2,9-DIONE;
    HYPERFORIN
    23002 HYG
    ZINC000060184504    		 0 C20 H37 N3 O13 InChI=1S/C20H37N3O13/c1-2
    3-7-2-5(21)9(26)15(10(7)2
    7)33-19-17-16(11(28)8(4-2
    5)32-19)35-20(36-17)18(31
    )13(30)12(29)14(34-20)6(2
    2)3-24/h5-19,23-31H,2-4,2
    1-22H2,1H3/t5-,6+,7+,8-,9
    +,10-,11+,12-,13-,14+,15-
    ,16+,17-,18-,19+,20-/m1/s
    1;
    GRRNUXAQVGOGFE-WRWUMOMGSA-N    		 CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C
    @H]2[C@H]3[C@H](C([C@H](O2)CO)O)O[C@@]4(
    O3)[C@@H]([C@@H]([C@H]([C@@H](O4)[C@H](C
    O)N)O)O)O)O)N; CNC1CC(C(C(C1O)OC2C3C(C(C
    (O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)
    O)N; CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[
    C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O
    [C@@H]([C@@H](N)CO)[C@H](O)[C@@H](O)[C@H
    ]4O)O[C@@H]23)[C@@H]1O; O1C4C(OC12OC(C(O
    )C(O)C2O)C(N)CO)C(O)C(OC4OC3C(O)C(N)CC(N
    C)C3O)CO; CN[CH]1C[CH](N)[CH](O)[CH](O[C
    H]2O[CH](CO)[CH](O)[CH]3O[C]4(O[CH]([CH]
    (N)CO)[CH](O)[CH](O)[CH]4O)O[CH]23)[CH]1
    O    		 HYGROMYCIN B;
    HYGROMIX;
    ANTIHELMYCIN;
    HYDROMYCIN B;
    DESTOMYSIN;
    ANTIBIOTIC A-396-II
    23003 HYH 5 C6 H13 N O2 InChI=1S/C6H13NO2/c1-2-3-
    4-5(8)6(7)9/h5,8H,2-4H2,1
    H3,(H2,7,9)/t5-/m1/s1;
    PWIXYTPZGNDAMG-RXMQYKEDSA-N    		 CCCCC(C(=O)N)O; CCCC[CH](O)C(N)=O; O=C(N
    )C(O)CCCC; CCCC[C@@H](O)C(N)=O; CCCC[C@H
    ](C(=O)N)O    		 (2R)-2-hydroxyhexanamide
    23004 HYI
    CHEMBL208091
    ZINC000013687231    		 1 C8 H16 N2 O6 S InChI=1S/C8H16N2O6S/c9-4(
    8(14)15)1-2-17-3-5(11)6(1
    2)7(13)10-16/h4-6,11-12,1
    6H,1-3,9H2,(H,10,13)(H,14
    ,15)/t4-,5-,6+/m0/s1;
    PWFBZASPUNGGAM-HCWXCVPCSA-N    		 N[CH](CCSC[CH](O)[CH](O)C(=O)NO)C(O)=O;
    C(CSC[C@@H]([C@H](C(=O)NO)O)O)[C@@H](C(=
    O)O)N; N[C@@H](CCSC[C@H](O)[C@@H](O)C(=O
    )NO)C(O)=O; O=C(NO)C(O)C(O)CSCCC(N)C(=O)
    O; C(CSCC(C(C(=O)NO)O)O)C(C(=O)O)N    		 (2S)-2-AMINO-4-[(2R,3R)-2,3-DIHYDROXY-3-N-HYDROXYCARBAMOYL-PROPYLMERCAPTO]BUTYRIC ACID
    23005 HYJ
    CHEMBL1206243
    ZINC000004228292    		 0 C10 H13 N4 O9 P InChI=1S/C10H13N4O9P/c15-
    5-3(1-22-24(19,20)21)23-9
    (6(5)16)14-2-11-4-7(14)12
    -10(18)13-8(4)17/h2-3,5-6
    ,9,15-16H,1H2,(H2,19,20,2
    1)(H2,12,13,17,18)/t3-,5-
    ,6-,9-/m1/s1;
    DCTLYFZHFGENCW-UUOKFMHZSA-N    		 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(
    NC2=O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1
    CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)O; c1n
    c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=
    O)(O)O)O)O)N=C(NC2=O)O; O[CH]1[CH](O)[CH
    ](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc2
    3)O    		 9-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[[tris(oxidanyl)-$l^{5}-phosphanyl]oxymethyl]oxolan-2-yl]-2-oxidanyl-1~{H}-purin-6-one
    23006 HYK
    CHEMBL5173417    		 1 C34 H39 N7 O2 InChI=1S/C34H39N7O2/c1-21
    (2)32-38-37-30-18-15-24(2
    0-40(30)32)43-28-17-16-27
    (25-9-7-8-10-26(25)28)35-
    33(42)36-31-19-29(34(4,5)
    6)39-41(31)23-13-11-22(3)
    12-14-23/h7-15,18-21,27-2
    8H,16-17H2,1-6H3,(H2,35,3
    6,42)/t27-,28-/m0/s1;
    PDQRLXXNHRRHKI-NSOVKSMOSA-N    		 CC(C)c1nnc2ccc(O[CH]3CC[CH](NC(=O)Nc4cc(
    nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn12;
    CC(C)c1nnc2ccc(O[C@H]3CC[C@H](NC(=O)Nc4c
    c(nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn12
    ; Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NC
    3CCC(c4c3cccc4)Oc5ccc6nnc(n6c5)C(C)C; Cc
    1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)N[C@H]
    3CC[C@@H](c4c3cccc4)Oc5ccc6nnc(n6c5)C(C)
    C    		 1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{S})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
    23007 HYM
    CHEMBL1233473
    ZINC000100505274    		 1 C11 H9 Cl2 N5 O2 InChI=1S/C11H9Cl2N5O2/c12
    -5-4-3(6-10(20)18-11(14)1
    7-6)1-2-15-9(19)7(4)16-8(
    5)13/h16H,1-2H2,(H,15,19)
    (H3,14,17,18,20)/b6-3-;
    WMIYIBXBFBOKCT-UTCJRWHESA-N    		 C1CNC(=O)c2c(c(c([nH]2)Cl)Cl)C1=C3C(=O)N
    =C(N3)N; NC1=NC(=O)C(N1)=C2CCNC(=O)c3[nH
    ]c(Cl)c(Cl)c23; NC1=NC(=O)C(\N1)=C2/CCNC
    (=O)c3[nH]c(Cl)c(Cl)c23; O=C3N=C(N/C3=C2
    \c1c(Cl)c(Cl)nc1C(=O)NCC2)N; C\1CNC(=O)c
    2c(c(c([nH]2)Cl)Cl)/C1=C\3/C(=O)N=C(N3)N    		 (4Z)-4-(2-AMINO-5-OXO-3,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE)-2,3-DICHLORO-4,5,6,7-TETRAHYDROPYRROLO[2,3-C]AZEPIN-8(1H)-ONE
    23008 HYN
    CHEMBL122334
    ZINC000005133259    		 7 C3 H4 N2 O2 InChI=1S/C3H4N2O2/c6-2-1-
    4-3(7)5-2/h1H2,(H2,4,5,6,
    7);
    WJRBRSLFGCUECM-UHFFFAOYSA-N    		 O=C1CNC(=O)N1; O=C1NC(=O)NC1; C1C(=O)NC(
    =O)N1    		 imidazolidine-2,4-dione;
    Hydantoin
    23009 HYO
    CHEMBL1331216
    DB00424
    ZINC000100009280    		 6 C17 H23 N O3 InChI=1S/C17H23NO3/c1-18-
    13-7-8-14(18)10-15(9-13)2
    1-17(20)16(11-19)12-5-3-2
    -4-6-12/h2-6,13-16,19H,7-
    11H2,1H3/t13-,14+,15+,16-
    /m1/s1;
    RKUNBYITZUJHSG-FXUDXRNXSA-N    		 CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3; CN1[
    CH]2CC[CH]1C[CH](C2)OC(=O)[CH](CO)c3cccc
    c3; CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)[C
    @H](CO)c3ccccc3; CN1[C@@H]2CC[C@H]1CC(C2
    )OC(=O)[C@H](CO)c3ccccc3    		 [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
    23010 HYP
    CHEMBL352418
    DB08847
    ZINC000000901791    		 22 C5 H9 N O3 InChI=1S/C5H9NO3/c7-3-1-4
    (5(8)9)6-2-3/h3-4,6-7H,1-
    2H2,(H,8,9)/t3-,4+/m1/s1;
    PMMYEEVYMWASQN-DMTCNVIQSA-N    		 C1C(CNC1C(=O)O)O; C1[C@H](CN[C@@H]1C(=O)
    O)O; O[CH]1CN[CH](C1)C(O)=O; O[C@H]1CN[C
    @@H](C1)C(O)=O; O=C(O)C1NCC(O)C1    		 4-HYDROXYPROLINE;
    HYDROXYPROLINE
    23011 HYQ
    DB04709    		 1 C20 H18 N2 O4 InChI=1S/C20H18N2O4/c23-1
    9-17-11-5-6-12(8-7-11)18(
    17)20(24)21(19)15-9-10-16
    (22(25)26)14-4-2-1-3-13(1
    4)15/h1-4,9-12,17-18H,5-8
    H2/t11-,12+,17-,18+;
    DEJXHCDDTLTVNB-FRVJLOGJSA-N    		 [O-][N+](=O)c2c1c(cccc1)c(cc2)N4C(=O)C5C
    3CCC(CC3)C5C4=O; [O-][N+](=O)c1ccc(N2C(=
    O)[C@H]3C4CCC(CC4)[C@H]3C2=O)c5ccccc15;
    c1ccc2c(c1)c(ccc2[N+](=O)[O-])N3C(=O)[C@
    H]4C5CCC([C@H]4C3=O)CC5; c1ccc2c(c1)c(cc
    c2[N+](=O)[O-])N3C(=O)C4C5CCC(C4C3=O)CC5
    ; [O-][N+](=O)c1ccc(N2C(=O)[CH]3C4CCC(CC
    4)[CH]3C2=O)c5ccccc15    		 REL-(3AR,4S,7R,7AS)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE;
    (3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE
    23012 HYR 3 C9 H11 N O S InChI=1S/C9H11NOS/c12-8-1
    0-6-7-11-9-4-2-1-3-5-9/h1
    -5,8H,6-7H2,(H,10,12);
    GZNWNJDVFSIFLF-UHFFFAOYSA-N    		 S=CNCCOc1ccccc1; c1ccc(cc1)OCCNC=S N-(2-phenoxyethyl)methanethioamide
    23013 HYS
    CHEMBL492438
    ZINC000038347206    		 4 C18 H22 Cl2 N2 O4 S InChI=1S/C18H22Cl2N2O4S/c
    1-27(24,25)22-14-3-5-16(6
    -4-14)26-12-15(23)11-21-9
    -8-13-2-7-17(19)18(20)10-
    13/h2-7,10,15,21-23H,8-9,
    11-12H2,1H3/t15-/m0/s1;
    GEFDXUZHLNJUMR-HNNXBMFYSA-N    		 c1(Cl)c(Cl)ccc(c1)CCNCC(COc2ccc(cc2)NS(=
    O)(=O)C)O; C[S](=O)(=O)Nc1ccc(OC[C@@H](O
    )CNCCc2ccc(Cl)c(Cl)c2)cc1; C[S](=O)(=O)N
    c1ccc(OC[CH](O)CNCCc2ccc(Cl)c(Cl)c2)cc1;
    CS(=O)(=O)Nc1ccc(cc1)OCC(CNCCc2ccc(c(c2
    )Cl)Cl)O; CS(=O)(=O)Nc1ccc(cc1)OC[C@H](C
    NCCc2ccc(c(c2)Cl)Cl)O    		 N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
    23014 HYT
    CHEMBL4062046
    ZINC000584905772    		 1 C16 H10 F4 N4 O2 InChI=1S/C16H10F4N4O2/c1-
    24-22-14(16(26)23-24)15(2
    5)21-13-11(19)9(17)8(10(1
    8)12(13)20)7-5-3-2-4-6-7/
    h2-6H,1H3,(H,21,25)(H,23,
    26);
    NRGHNOMCGATBLG-UHFFFAOYSA-N    		 Cn1nc(O)c(n1)C(=O)Nc2c(F)c(F)c(c(F)c2F)c
    3ccccc3; Cn1nc(c(n1)O)C(=O)Nc2c(c(c(c(c2
    F)F)c3ccccc3)F)F    		 2-methyl-5-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,3-triazole-4-carboxamide
    23015 HYV
    CHEMBL2097992    		 2 C24 H29 N5 O S InChI=1S/C24H29N5OS/c30-2
    2(27-14-8-20(9-15-27)18-1
    9-6-2-1-3-7-19)21-10-16-2
    9(17-11-21)24-26-25-23(31
    -24)28-12-4-5-13-28/h1-7,
    12-13,20-21H,8-11,14-18H2;
    QREVWNVSFCZWGU-UHFFFAOYSA-N    		 O=C(C1CCN(CC1)c2sc(nn2)n3cccc3)N4CCC(CC4
    )Cc5ccccc5; c1ccc(cc1)CC2CCN(CC2)C(=O)C3
    CCN(CC3)c4nnc(s4)n5cccc5    		 [4-(phenylmethyl)piperidin-1-yl]-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone
    23016 HYW
    CHEMBL5206328    		 1 C34 H39 N7 O2 InChI=1S/C34H39N7O2/c1-21
    (2)32-38-37-30-18-15-24(2
    0-40(30)32)43-28-17-16-27
    (25-9-7-8-10-26(25)28)35-
    33(42)36-31-19-29(34(4,5)
    6)39-41(31)23-13-11-22(3)
    12-14-23/h7-15,18-21,27-2
    8H,16-17H2,1-6H3,(H2,35,3
    6,42)/t27-,28+/m0/s1;
    PDQRLXXNHRRHKI-WUFINQPMSA-N    		 CC(C)c1nnc2ccc(O[CH]3CC[CH](NC(=O)Nc4cc(
    nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn12;
    Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)N[C@
    H]3CC[C@H](c4c3cccc4)Oc5ccc6nnc(n6c5)C(C
    )C; Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)
    NC3CCC(c4c3cccc4)Oc5ccc6nnc(n6c5)C(C)C;
    CC(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4
    cc(nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn1
    2    		 1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
    23017 HYY
    CHEMBL524038
    ZINC000034312228    		 4 C21 H28 Cl2 N2 O4 S InChI=1S/C21H28Cl2N2O4S/c
    1-3-11-25(12-10-16-4-9-20
    (22)21(23)13-16)14-18(26)
    15-29-19-7-5-17(6-8-19)24
    -30(2,27)28/h4-9,13,18,24
    ,26H,3,10-12,14-15H2,1-2H
    3/t18-/m0/s1;
    GTHAOZQJYKITBT-SFHVURJKSA-N    		 CCCN(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(
    N[S](C)(=O)=O)cc2; CCCN(CCc1ccc(Cl)c(Cl)
    c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2; C
    CCN(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS
    (=O)(=O)C)O; CCCN(CCc1ccc(c(c1)Cl)Cl)C[C
    @@H](COc2ccc(cc2)NS(=O)(=O)C)O; c1cc(c(c
    c1CCN(CC(COc2ccc(cc2)NS(C)(=O)=O)O)CCC)C
    l)Cl    		 N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
    23018 HYZ
    ZINC000020149032    		 1 C24 H27 F N8 InChI=1S/C24H27FN8/c25-19
    -6-4-5-17(11-19)15-33-22-
    8-7-20(12-18(22)13-30-33)
    31-24-21(23(26)27-16-28-2
    4)14-29-32-9-2-1-3-10-32/
    h4-8,11-13,16,29H,1-3,9-1
    0,14-15H2,(H3,26,27,28,31
    );
    IMHOFYWDXRUQBM-UHFFFAOYSA-N    		 Fc1cccc(c1)Cn3ncc2cc(ccc23)Nc4ncnc(c4CNN
    5CCCCC5)N; Nc1ncnc(Nc2ccc3n(Cc4cccc(F)c4
    )ncc3c2)c1CNN5CCCCC5; c1cc(cc(c1)F)Cn2c3
    ccc(cc3cn2)Nc4c(c(ncn4)N)CNN5CCCCC5    		 N-[1-(3-fluorobenzyl)-1H-indazol-5-yl]-5-[(piperidin-1-ylamino)methyl]pyrimidine-4,6-diamine
    23019 HZ0 1 C36 H50 Cl N3 O10 S2 InChI=1S/C36H50ClN3O10S2/
    c1-20-11-10-12-27(47-8)36
    (45)19-26(48-34(44)38-36)
    21(2)32-35(4,50-32)28(49-
    33(43)22(3)39(5)29(41)13-
    14-52-51-9)18-30(42)40(6)
    24-16-23(15-20)17-25(46-7
    )31(24)37/h10-12,16-17,21
    -22,26-28,32,45H,13-15,18
    -19H2,1-9H3,(H,38,44)/b12
    -10+,20-11+/t21-,22-,26+,
    27-,28+,32+,35?,36+/m1/s1;
    ZLUUPZXOPGORNG-YXIMMCLRSA-N    		 CO[C@@H]1\C=C\C=C(/C)Cc2cc(OC)c(Cl)c(c2)
    N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)
    CCSSC)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@
    @]1(O)NC(=O)O4; CO[CH]1C=CC=C(C)Cc2cc(OC
    )c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)[CH](C)N
    (C)C(=O)CCSSC)[C]3(C)O[CH]3[CH](C)[CH]4C
    [C]1(O)NC(=O)O4; C[C@@H]1[C@@H]2C[C@]([C
    @@H](C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[
    C@@H]([C@@]4([C@H]1O4)C)OC(=O)[C@@H](C)N
    (C)C(=O)CCSSC)C)C)OC)(NC(=O)O2)O; CC1C2C
    C(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(
    C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCSSC)C)C)O
    C)(NC(=O)O2)O    		 (10E,12E)-86-chloro-14-hydroxy-85,14-dimethoxy-33,2,7,10-tetramethyl-12,6-dioxo-7-aza-1(6,4)-oxazinana-3(2,3)-oxirana-8(1,3)-benzenacyclotetradecaphane-10,12-dien-4-yl N-methyl-N-(3-(methylsulfinothioyl)propanoyl)-D-alaninate
    23020 HZ1 1 C51 H77 N O15 InChI=1S/C51H77NO15/c1-11
    -13-14-15-19-24-39(56)63-
    43-41-40(32(4)42(43)64-45
    (57)31(3)12-2)44-51(61,50
    (10,60)46(58)65-44)37(30-
    49(41,9)66-33(5)53)62-38(
    55)25-21-22-34-26-27-36(5
    4)35(29-34)23-18-16-17-20
    -28-52-47(59)67-48(6,7)8/
    h12,26-27,29,32,37,40-44,
    54,60-61H,11,13-25,28,30H
    2,1-10H3,(H,52,59)/b31-12
    -/t32-,37+,40?,41-,42+,43
    +,44+,49+,50-,51-/m1/s1;
    MJLFQZMEQWPDGU-UKQHJVOGSA-N    		 O=C(OC(C)(C)C)NCCCCCCc1c(O)ccc(c1)CCCC(=
    O)OC3CC(OC(=O)C)(C2C(OC(=O)CCCCCCC)C(OC(
    =O)\C(=C/C)C)C(C)C2C4OC(=O)C(O)(C)C34O)C
    ; CCCCCCCC(=O)O[C@H]1[C@H]2C([C@H]3[C@](
    [C@H](C[C@]2(C)OC(=O)C)OC(=O)CCCc4ccc(c(
    c4)CCCCCCNC(=O)OC(C)(C)C)O)([C@](C(=O)O3
    )(C)O)O)C([C@@H]1OC(=O)/C(=C\C)/C)C; CCC
    CCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)[CH](C
    )[CH]2[CH]3OC(=O)[C](C)(O)[C]3(O)[CH](C[
    C](C)(OC(C)=O)[CH]12)OC(=O)CCCc4ccc(O)c(
    CCCCCCNC(=O)OC(C)(C)C)c4; CCCCCCCC(=O)O[
    C@@H]1[C@@H](OC(=O)\C(C)=C/C)[C@H](C)[C@
    @H]2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@
    H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCCc4
    ccc(O)c(CCCCCCNC(=O)OC(C)(C)C)c4; CCCCCC
    CC(=O)OC1C2C(C(C1OC(=O)C(=CC)C)C)C3C(C(C
    C2(C)OC(=O)C)OC(=O)CCCc4ccc(c(c4)CCCCCCN
    C(=O)OC(C)(C)C)O)(C(C(=O)O3)(C)O)O
    23021 HZ2 2 C26 H36 N12 O9 InChI=1S/C26H36N12O9/c27-
    11(26(44)45)1-3-36(5-12-1
    6(40)18(42)24(46-12)37-9-
    34-14-20(28)30-7-32-22(14
    )37)4-2-29-21-15-23(33-8-
    31-21)38(10-35-15)25-19(4
    3)17(41)13(6-39)47-25/h7-
    13,16-19,24-25,39-43H,1-6
    ,27H2,(H,44,45)(H2,28,30,
    32)(H,29,31,33)/t11-,12+,
    13+,16+,17+,18+,19+,24+,2
    5+/m0/s1;
    UAGVZMOWWSWEAM-CZUOOHDMSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CN(CC[C@@H](C(=O)O)N)CCNc4c5c(ncn
    4)n(cn5)[C@H]6[C@@H]([C@@H]([C@H](O6)CO)
    O)O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)
    CN(CCC(C(=O)O)N)CCNc4c5c(ncn4)n(cn5)C6C(
    C(C(O6)CO)O)O)O)O)N; N[CH](CCN(CCNc1ncnc
    2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O)C[C
    H]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)
    C(O)=O; N[C@@H](CCN(CCNc1ncnc2n(cnc12)[C
    @@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C[C@H]4O
    [C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)
    C(O)=O    		 (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-[[9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]ethyl]amino]-2-azanyl-butanoic acid
    23022 HZ3
    CHEMBL1213270
    DB07932
    ZINC000016052474    		 2 C22 H18 O7 InChI=1S/C22H18O7/c1-27-2
    1(25)17-18(22(26)28-2)20-
    16(12-5-9-14(24)10-6-12)1
    5(19(17)29-20)11-3-7-13(2
    3)8-4-11/h3-10,19-20,23-2
    4H,1-2H3/t19-,20+;
    CRLQCBACIMUGDZ-BGYRXZFFSA-N    		 COC(=O)C1=C([CH]2O[CH]1C(=C2c3ccc(O)cc3)
    c4ccc(O)cc4)C(=O)OC; COC(=O)C1=C([C@H]2O
    [C@@H]1C(=C2c3ccc(O)cc3)c4ccc(O)cc4)C(=O
    )OC; COC(=O)C1=C([C@@H]2C(=C([C@H]1O2)c3
    ccc(cc3)O)c4ccc(cc4)O)C(=O)OC; COC(=O)C1
    =C(C2C(=C(C1O2)c3ccc(cc3)O)c4ccc(cc4)O)C
    (=O)OC; O=C(OC)C4=C(C(=O)OC)C2OC4C(=C2c1
    ccc(O)cc1)c3ccc(O)cc3    		 dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
    23023 HZ4
    CHEMBL492620
    ZINC000034245098    		 4 C20 H26 Cl2 N2 O4 S InChI=1S/C20H26Cl2N2O4S/c
    1-3-24(11-10-15-4-9-19(21
    )20(22)12-15)13-17(25)14-
    28-18-7-5-16(6-8-18)23-29
    (2,26)27/h4-9,12,17,23,25
    H,3,10-11,13-14H2,1-2H3/t
    17-/m0/s1;
    KHLCOSGYTJPDNE-KRWDZBQOSA-N    		 CCN(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N
    [S](C)(=O)=O)cc2; CCN(CCc1ccc(Cl)c(Cl)c1
    )C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2; CCN
    (CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=O
    )(=O)C)O; CCN(CCc1ccc(c(c1)Cl)Cl)C[C@@H]
    (COc2ccc(cc2)NS(=O)(=O)C)O; c1c(cc(c(c1)
    Cl)Cl)CCN(CC)CC(O)COc2ccc(cc2)NS(=O)(=O)
    C    		 N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](ethyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
    23024 HZ5
    ZINC000014225726    		 1 C7 H13 N3 O2 S InChI=1S/C7H13N3O2S/c1-5-
    7(9-13(4,11)12)6(2)10(3)8
    -5/h9H,1-4H3;
    PADGNQOKIIWYMD-UHFFFAOYSA-N    		 Cn1nc(C)c(N[S](C)(=O)=O)c1C; Cc1c(c(n(n1
    )C)C)NS(=O)(=O)C    		 ~{N}-(1,3,5-trimethylpyrazol-4-yl)methanesulfonamide
    23025 HZ6 1 C15 H22 N6 O2 InChI=1S/C15H22N6O2/c1-5-
    10(22)20-6-9(7-20)23-14-1
    1-12(16)17-8-18-13(11)21(
    19-14)15(2,3)4/h8-9H,5-7H
    2,1-4H3,(H2,16,17,18);
    RPAWNGSOLGHNNR-UHFFFAOYSA-N    		 CCC(=O)N1CC(C1)Oc1nn(c2ncnc(N)c21)C(C)(C
    )C; CCC(=O)N1CC(C1)Oc2c3c(ncnc3n(n2)C(C)
    (C)C)N; CCC(=O)N1CC(C1)Oc2nn(c3ncnc(N)c2
    3)C(C)(C)C    		 1-{3-[(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)oxy]azetidin-1-yl}propan-1-one
    23026 HZ7 8 C25 H53 O19 P3 InChI=1S/C25H53O19P3/c1-3
    -5-7-9-11-13-18(26)39-15-
    17(41-19(27)14-12-10-8-6-
    4-2)16-40-47(37,38)44-25-
    21(29)23(42-45(31,32)33)2
    0(28)24(22(25)30)43-46(34
    ,35)36/h17-30H,3-16H2,1-2
    H3,(H,37,38)(H2,31,32,33)
    (H2,34,35,36)/t17-,18+,19
    +,20-,21-,22-,23-,24+,25-
    /m1/s1;
    YMIVTWICVQDVIN-OZVNAFTMSA-N    		 C1(O)C(C(C(OP(=O)(OCC(COC(CCCCCCC)O)OC(O
    )CCCCCCC)O)C(C1OP(O)(O)=O)O)O)OP(O)(=O)O
    ; CCCCCCC[C@@H](O)OC[C@H](COP(=O)(O)OC1[
    C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O
    )OP(=O)(O)O)O)O[C@@H](CCCCCCC)O; CCCCCCC
    [CH](O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[
    CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=
    O)[CH]1O)O[CH](O)CCCCCCC; CCCCCCCC(O)OCC
    (COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O
    P(=O)(O)O)O)OC(CCCCCCC)O; CCCCCCC[C@@H](
    O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C
    @H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(
    O)=O)[C@H]1O)O[C@H](O)CCCCCCC    		 (1R,2S,3S,4R,5S,6R)-5-{[(R)-[(2R)-2,3-bis{[(1S)-1-hydroxyoctyl]oxy}propoxy](hydroxy)phosphoryl]oxy}-2,4,6-trihydroxycyclohexane-1,3-diyl bis[dihydrogen (phosphate)]
    23027 HZ8 1 C18 H27 N5 InChI=1S/C18H27N5/c1-5-22
    (3)17-15-8-6-7-9-16(15)19
    -18(20-17)23(4)14-10-12-2
    1(2)13-11-14/h6-9,14H,5,1
    0-13H2,1-4H3;
    SNYUVAMIFMFCIL-UHFFFAOYSA-N    		 CCN(C)c1nc(nc2ccccc12)N(C)C3CCN(C)CC3; C
    CN(C)c1c2ccccc2nc(n1)N(C)C3CCN(CC3)C    		 ~{N}4-ethyl-~{N}2,~{N}4-dimethyl-~{N}2-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
    23028 HZA 2 C19 H40 O9 InChI=1S/C19H40O9/c1-3-21
    -6-7-23-10-11-25-14-15-27
    -18-19-28-17-16-26-13-12-
    24-9-8-22-5-4-20-2/h3-19H
    2,1-2H3;
    UGOLRRAKQMSITE-UHFFFAOYSA-N    		 CCOCCOCCOCCOCCOCCOCCOCCOCCOC 2,5,8,11,14,17,20,23,26-nonaoxaoctacosane
    23029 HZB 1 C11 H20 O9 InChI=1S/C11H20O9/c12-3-1
    -5(8(16)9(17)6(3)14)20-11
    -10(18)7(15)4(13)2-19-11/
    h3-18H,1-2H2/t3-,4-,5-,6?
    ,7+,8+,9+,10-,11+/m1/s1;
    SGBDCDJBWZGHGQ-VBGDNJFTSA-N    		 C1C(C(C(C(C1OC2C(C(C(CO2)O)O)O)O)O)O)O;
    O[CH]1CO[CH](O[CH]2C[CH](O)[CH](O)[CH](O
    )[CH]2O)[CH](O)[CH]1O; O[C@@H]1CO[C@@H](
    O[C@@H]2C[C@@H](O)[C@H](O)[C@H](O)[C@H]2
    O)[C@H](O)[C@H]1O; C1[C@H]([C@@H]([C@H](
    C([C@@H]1O)O)O)O)O[C@H]2[C@@H]([C@H]([C@
    @H](CO2)O)O)O    		 (1~{R},3~{S},4~{R},5~{R})-5-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexane-1,2,3,4-tetrol
    23030 HZC
    ZINC000140945489    		 7 C11 H23 N InChI=1S/C11H23N/c1-8(2)1
    1-5-4-9(3)6-10(11)7-12/h8
    -11H,4-7,12H2,1-3H3/t9-,1
    0-,11+/m1/s1;
    BMNCNNYYLCTHDB-MXWKQRLJSA-N    		 CC(C)[CH]1CC[CH](C)C[CH]1CN; CC(C)[C@@H]
    1CC[C@@H](C)C[C@@H]1CN; CC1CCC(C(C1)CN)C
    (C)C; C[C@@H]1CC[C@H]([C@H](C1)CN)C(C)C    		 [(1S,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl]methanamine
    23031 HZD 0 C38 H50 N6 O6 S2 InChI=1S/C38H48N6O6S2/c1-
    43-17-14-27(28-8-2-3-9-30
    (28)43)24-36-44(31-10-4-5
    -11-32(31)52-36)25-35(46)
    40-16-19-49-21-23-50-22-2
    0-48-18-15-39-34(45)13-7-
    6-12-33-37-29(26-51-33)41
    -38(47)42-37/h2-5,8-11,14
    ,17,29,33,37H,6-7,12-13,1
    5-16,18-26H2,1H3,(H2-2,39
    ,40,41,42,45,46,47)/p+2/t
    29-,33-,37-/m1/s1;
    SGYJIWSWMOUKKZ-GTCKRINLSA-P    		 C(NCCOCCOCCOCCNC(CCCCC1SCC2NC(=O)NC12)=O
    )(C[n+]6c(Cc3cc[n+](C)c4c3cccc4)sc5c6ccc
    c5)=O; C[n+]1ccc(Cc2sc3ccccc3[n+]2CC(=O)
    NCCOCCOCCOCCNC(=O)CCCC[C@H]4SC[C@H]5NC(=
    O)N[C@@H]45)c6ccccc16; C[n+]1ccc(c2c1ccc
    c2)Cc3[n+](c4ccccc4s3)CC(=O)NCCOCCOCCOCC
    NC(=O)CCCCC5C6C(CS5)NC(=O)N6; C[n+]1ccc(
    Cc2sc3ccccc3[n+]2CC(=O)NCCOCCOCCOCCNC(=O
    )CCCC[CH]4SC[CH]5NC(=O)N[CH]45)c6ccccc16
    ; C[n+]1ccc(c2c1cccc2)Cc3[n+](c4ccccc4s3
    )CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]5[C@H
    ]6[C@@H](CS5)NC(=O)N6    		 4-[(3-{2,16-dioxo-20-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
    23032 HZE
    CHEMBL4746468    		 2 C22 H24 F2 N4 O2 InChI=1S/C22H24F2N4O2/c1-
    12(2)30-19-9-13(28-7-5-26
    -6-8-28)3-4-14(19)20-15-1
    0-16(23)17(24)11-18(15)27
    -21(20)22(25)29/h3-4,9-12
    ,26-27H,5-8H2,1-2H3,(H2,2
    5,29);
    VLTSNEYKDGRFDU-UHFFFAOYSA-N    		 CC(C)Oc1cc(ccc1c2c3cc(c(cc3[nH]c2C(=O)N)
    F)F)N4CCNCC4; CC(C)Oc1cc(ccc1c2c([nH]c3c
    c(F)c(F)cc23)C(N)=O)N4CCNCC4    		 5,6-bis(fluoranyl)-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide
    23033 HZF 2 C22 H28 N4 O4 InChI=1S/C22H28N4O4/c1-4-
    17(5-2)30-20-12-16(22(28)
    29)11-19(21(20)23-14(3)27
    )26-13-18(24-25-26)15-9-7
    -6-8-10-15/h6-10,12-13,17
    ,19-21H,4-5,11H2,1-3H3,(H
    ,23,27)(H,28,29)/t19-,20+
    ,21+/m0/s1;
    GPEBJEGIHZQYIK-PWRODBHTSA-N    		 CCC(CC)OC1C=C(CC(C1NC(=O)C)n2cc(nn2)c3cc
    ccc3)C(=O)O; CCC(CC)O[CH]1C=C(C[CH]([CH]
    1NC(C)=O)n2cc(nn2)c3ccccc3)C(O)=O; CCC(C
    C)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)n2cc
    (nn2)c3ccccc3)C(O)=O; CCC(CC)O[C@@H]1C=C
    (C[C@@H]([C@H]1NC(=O)C)n2cc(nn2)c3ccccc3
    )C(=O)O    		 (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-(4-phenyl-1,2,3-triazol-1-yl)cyclohexene-1-carboxylic acid
    23034 HZG 0 C21 H20 N2 O S InChI=1S/C21H20N2OS/c1-15
    (24)14-23-19-9-5-6-10-20(
    19)25-21(23)13-16-11-12-2
    2(2)18-8-4-3-7-17(16)18/h
    3-12H,13-14H2,1-2H3/q+2;
    HTPXDOYVWJQKFJ-UHFFFAOYSA-N    		 CC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc4c
    cccc14; c3cc(Cc1[n+](CC(C)=O)c2c(s1)cccc
    2)c4c([n+]3C)cccc4; CC(=O)C[n+]1c2ccccc2
    sc1Cc3cc[n+](c4c3cccc4)C    		 1-methyl-4-{[3-(2-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium
    23035 HZH
    CHEMBL460809    		 2 C11 H11 F3 O S InChI=1S/C11H11F3OS/c12-1
    1(13,14)10(15)8-16-7-6-9-
    4-2-1-3-5-9/h1-5H,6-8H2;
    UJAGOKUXPHIFEB-UHFFFAOYSA-N    		 c1ccc(cc1)CCSCC(=O)C(F)(F)F; FC(F)(F)C(=
    O)CSCCc1ccccc1    		 1,1,1-trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one;
    3-phenethylthio-1,1,1-trifluoropropan-2-one, PETFP
    23036 HZI
    CHEMBL464825
    ZINC000004098535    		 1 C19 H18 O11 InChI=1S/C19H18O11/c20-4-
    11-15(25)17(27)18(28)19(3
    0-11)12-8(23)3-10-13(16(1
    2)26)14(24)5-1-6(21)7(22)
    2-9(5)29-10/h1-3,11,15,17
    -23,25-28H,4H2/t11-,15-,1
    7+,18-,19+/m1/s1;
    AEDDIBAIWPIIBD-ZJKJAXBQSA-N    		 c1c2c(cc(c1O)O)Oc3cc(c(c(c3C2=O)O)C4C(C(
    C(C(O4)CO)O)O)O)O; OC[CH]1O[CH]([CH](O)[
    CH](O)[CH]1O)c2c(O)cc3Oc4cc(O)c(O)cc4C(=
    O)c3c2O; c1c2c(cc(c1O)O)Oc3cc(c(c(c3C2=O
    )O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO
    )O)O)O)O; OC[C@H]1O[C@H]([C@H](O)[C@@H](
    O)[C@@H]1O)c2c(O)cc3Oc4cc(O)c(O)cc4C(=O)
    c3c2O    		 Mangiferin;
    2-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,3,6,7-tetrakis(oxidanyl)xanthen-9-one
    23037 HZJ 1 C18 H22 N2 O6 S2 InChI=1S/C18H22N2O6S2/c1-
    18-9-8-14-13-5-3-12(25-27
    (19,21)22)10-11(13)2-4-15
    (14)16(18)6-7-17(18)26-28
    (20,23)24/h2-5,10,16-17H,
    6-9H2,1H3,(H2,19,21,22)(H
    2,20,23,24)/t16-,17+,18+/
    m1/s1;
    MTGRQPRNVVWIFJ-SQNIBIBYSA-N    		 C[C]12CCc3c(ccc4cc(O[S](N)(=O)=O)ccc34)[
    CH]1CC[CH]2O[S](N)(=O)=O; CC12CCc3c4ccc(
    cc4ccc3C1CCC2OS(=O)(=O)N)OS(=O)(=O)N; C[
    C@]12CCc3c4ccc(cc4ccc3[C@H]1CC[C@@H]2OS(
    =O)(=O)N)OS(=O)(=O)N; C[C@]12CCc3c(ccc4c
    c(O[S](N)(=O)=O)ccc34)[C@H]1CC[C@@H]2O[S
    ](N)(=O)=O; c23c(c1c(cc(cc1)OS(N)(=O)=O)
    cc2)CCC4(C(CCC34)OS(N)(=O)=O)C    		 (14beta,17beta)-estra-1(10),2,4,6,8-pentaene-3,17-diyl disulfamate
    23038 HZK
    CHEMBL4475680    		 1 C21 H19 Cl F N3 O4 InChI=1S/C21H19ClFN3O4/c2
    2-14-7-12(8-15(23)10-14)1
    1-24-19(28)21(30)5-6-26(2
    0(21)29)16-2-3-17-13(9-16
    )1-4-18(27)25-17/h2-3,7-1
    0,30H,1,4-6,11H2,(H,24,28
    )(H,25,27)/t21-/m0/s1;
    RMWSKRBLJAUOOY-NRFANRHFSA-N    		 O[C@@]1(CCN(C1=O)c2ccc3NC(=O)CCc3c2)C(=O
    )NCc4cc(F)cc(Cl)c4; O[C]1(CCN(C1=O)c2ccc
    3NC(=O)CCc3c2)C(=O)NCc4cc(F)cc(Cl)c4; c1
    cc2c(cc1N3CC[C@@](C3=O)(C(=O)NCc4cc(cc(c
    4)Cl)F)O)CCC(=O)N2; c1cc2c(cc1N3CCC(C3=O
    )(C(=O)NCc4cc(cc(c4)Cl)F)O)CCC(=O)N2    		 (3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyrrolidine-3-carboxamide
    23039 HZL 2 C61 H104 N O8 P InChI=1S/C61H104NO8P/c1-8
    -10-12-14-16-18-20-22-24-
    26-28-30-32-34-36-43-59(6
    3)67-52-57(70-60(64)44-37
    -35-33-31-29-27-25-23-21-
    19-17-15-13-11-9-2)53-69-
    71(65,66)68-51-50-62-49-4
    7-55(4)41-38-40-54(3)45-4
    6-58-56(5)42-39-48-61(58,
    6)7/h22-25,38,40-41,45-47
    ,49,57H,8-21,26-37,39,42-
    44,48,50-53H2,1-7H3,(H,65
    ,66)/b24-22-,25-23-,41-38
    +,46-45+,54-40+,55-47+,62
    -49+/t57-/m0/s1;
    DCJYQTYECYRVQM-JOQDOZEYSA-N    		 CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO[P](
    O)(=O)OCCN=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(
    C)CCCC1(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC;
    CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=
    O)OCCN=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C
    )C)OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCCC/C=
    C\CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCC/N=C
    /C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)
    C)OC(=O)CCCCCCC/C=C\CCCCCCCC; CCCCCCCCC=
    CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN=CC=C(C)C
    =CC=C(C)C=CC1=C(CCCC1(C)C)C)OC(=O)CCCCCC
    CC=CCCCCCCCC    		 [(2S)-3-[2-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-oxidanyl-phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] (Z)-octadec-9-enoate
    23040 HZM 1 C28 H36 N4 O4 S InChI=1S/C28H36N4O4S/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/h6,8-9,11-12,1
    8-19,26H,3-5,7,10,13-17H2
    ,1-2H3,(H,30,33)(H,34,35)
    /t26-/m0/s1;
    GTUZDQNWYGEDTB-SANMLTNESA-N    		 CN(C)CCCC(=O)Nc1cccc(c1)C(c2cc3c(s2)c(cc
    n3)C(=O)O)OCCN4CCCCC4; CN(C)CCCC(=O)Nc1c
    ccc(c1)[CH](OCCN2CCCCC2)c3sc4c(c3)nccc4C
    (O)=O; CN(C)CCCC(=O)Nc1cccc(c1)[C@@H](c2
    cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4; CN(C)
    CCCC(=O)Nc1cccc(c1)[C@H](OCCN2CCCCC2)c3s
    c4c(c3)nccc4C(O)=O; C(=O)(O)c2c1sc(cc1nc
    c2)C(c3cc(ccc3)NC(CCCN(C)C)=O)OCCN4CCCCC
    4    		 2-{(S)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid;
    2-{(S)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, bound form
    23041 HZN
    CHEMBL1237174    		 1 H4 N2 InChI=1S/H4N2/c1-2/h1-2H2;
    OAKJQQAXSVQMHS-UHFFFAOYSA-N    		 NN hydrazine
    23042 HZO 1 C19 H17 N O InChI=1S/C19H17NO/c1-19(2
    )9-14-15(17(21)10-19)11-2
    0-16-8-7-12-5-3-4-6-13(12
    )18(14)16/h3-8,11H,9-10H2
    ,1-2H3;
    VFHPHBGZIZTJDN-UHFFFAOYSA-N    		 CC1(Cc2c(cnc3c2c4ccccc4cc3)C(=O)C1)C; CC
    1(C)CC(=O)c2cnc3ccc4ccccc4c3c2C1    		 2,2-dimethyl-1,3-dihydrobenzo[a]phenanthridin-4-one
    23043 HZP
    CHEMBL1233477
    ZINC000000901736    		 4 C5 H9 N O3 InChI=1S/C5H9NO3/c7-3-1-4
    (5(8)9)6-2-3/h3-4,6-7H,1-
    2H2,(H,8,9)/t3-,4-/m0/s1;
    PMMYEEVYMWASQN-IMJSIDKUSA-N    		 O[C@@H]1CN[C@@H](C1)C(O)=O; C1C(CNC1C(=O
    )O)O; O[CH]1CN[CH](C1)C(O)=O; C1[C@@H](C
    N[C@@H]1C(=O)O)O; O=C(O)C1NCC(O)C1    		 (4S)-4-hydroxy-L-proline
    23044 HZQ
    CHEMBL225164
    DB15933
    ZINC000000001209    		 2 C9 H6 Cl N O InChI=1S/C9H6ClNO/c10-7-3
    -4-8(12)9-6(7)2-1-5-11-9/
    h1-5,12H;
    CTQMJYWDVABFRZ-UHFFFAOYSA-N    		 Oc1ccc(Cl)c2cccnc12; c1cc2c(ccc(c2nc1)O)
    Cl    		 5-chloranylquinolin-8-ol
    23045 HZR
    CHEMBL3337527
    DB12059
    ZINC000059047060    		 3 C20 H25 Cl N2 O InChI=1S/C20H25ClN2O/c1-2
    -3-12-23-15-11-18(19(21)2
    0(23)24)22-13-9-17(10-14-
    22)16-7-5-4-6-8-16/h4-8,1
    1,15,17H,2-3,9-10,12-14H2
    ,1H3;
    HYOGJHCDLQSAHX-UHFFFAOYSA-N    		 CCCCN1C=CC(=C(C1=O)Cl)N2CCC(CC2)c3ccccc3
    ; CCCCN1C=CC(=C(Cl)C1=O)N2CCC(CC2)c3cccc
    c3    		 1-butyl-3-chloranyl-4-(4-phenylpiperidin-1-yl)pyridin-2-one
    23046 HZS 1 C19 H24 O4 InChI=1S/C19H24O4/c1-12-9
    -15(20)19(16(21)10-12)17(
    22)11-23-18-8-4-6-13-5-2-
    3-7-14(13)18/h2-8,12,15-1
    7,19-22H,9-11H2,1H3/t12-,
    15+,16-,17-,19-/m1/s1;
    LTDHFDASOVNXLA-ZJADBGPTSA-N    		 C[CH]1C[CH](O)[CH]([CH](O)COc2cccc3ccccc
    23)[CH](O)C1; CC1C[C@H](C([C@H](C1)O)[C@
    @H](COc2cccc3c2cccc3)O)O; C[C@H]1C[C@@H]
    (O)[C@H]([C@H](O)COc2cccc3ccccc23)[C@@H]
    (O)C1; CC1CC(C(C(C1)O)C(COc2cccc3c2cccc3
    )O)O    		 (1R,3S)-5-methyl-2-[(1S)-2-naphthalen-1-yloxy-1-oxidanyl-ethyl]cyclohexane-1,3-diol
    23047 HZT 1 C14 H13 F N4 O2 S2 InChI=1S/C14H13FN4O2S2/c1
    5-12-5-3-11(4-6-12)8-19(9
    -13-16-10-17-18-13)23(20,
    21)14-2-1-7-22-14/h1-7,10
    H,8-9H2,(H,16,17,18);
    UGVZRLMKBSBNEC-UHFFFAOYSA-N    		 Fc1ccc(CN(Cc2[nH]ncn2)[S](=O)(=O)c3sccc3
    )cc1; c1cc(sc1)S(=O)(=O)N(Cc2ccc(cc2)F)C
    c3[nH]ncn3    		 ~{N}-[(4-fluorophenyl)methyl]-~{N}-(1~{H}-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide
    23048 HZU 1 C19 H25 F N4 O4 InChI=1S/C19H25FN4O4/c1-2
    -14-16(17(21)24-19(22)23-
    14)28-9-5-8-27-15-7-4-3-6
    -12(15)10-13(11-20)18(25)
    26/h3-4,6-7,13H,2,5,8-11H
    2,1H3,(H,25,26)(H4,21,22,
    23,24)/t13-/m1/s1;
    CDIUQIVTNPRVDS-CYBMUJFWSA-N    		 CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CC(CF)C(=
    O)O; CCc1nc(N)nc(N)c1OCCCOc1ccccc1CC(CF)
    C(=O)O; CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2C
    [C@@H](CF)C(=O)O; CCc1nc(N)nc(N)c1OCCCOc
    2ccccc2C[C@H](CF)C(O)=O; CCc1nc(N)nc(N)c
    1OCCCOc2ccccc2C[CH](CF)C(O)=O    		 (2S)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3-fluoropropanoic acid
    23049 HZV 1 C28 H36 N4 O4 S InChI=1S/C28H36N4O4S/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/h6,8-9,11-12,1
    8-19,26H,3-5,7,10,13-17H2
    ,1-2H3,(H,30,33)(H,34,35)
    /t26-/m1/s1;
    GTUZDQNWYGEDTB-AREMUKBSSA-N    		 CN(C)CCCC(=O)Nc1cccc(c1)C(c2cc3c(s2)c(cc
    n3)C(=O)O)OCCN4CCCCC4; CN(C)CCCC(=O)Nc1c
    ccc(c1)[C@H](c2cc3c(s2)c(ccn3)C(=O)O)OCC
    N4CCCCC4; CN(C)CCCC(=O)Nc1cccc(c1)[C@@H]
    (OCCN2CCCCC2)c3sc4c(c3)nccc4C(O)=O; CN(C
    )CCCC(=O)Nc1cccc(c1)[CH](OCCN2CCCCC2)c3s
    c4c(c3)nccc4C(O)=O; C(=O)(O)c2c1sc(cc1nc
    c2)C(c3cc(ccc3)NC(CCCN(C)C)=O)OCCN4CCCCC
    4    		 2-{(R)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid;
    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, bound form
    23050 HZW
    CHEMBL4552396    		 1 C18 H16 Cl F N2 O3 InChI=1S/C18H16ClFN2O3/c1
    9-13-8-12(9-14(20)10-13)1
    1-21-16(23)18(25)6-7-22(1
    7(18)24)15-4-2-1-3-5-15/h
    1-5,8-10,25H,6-7,11H2,(H,
    21,23)/t18-/m0/s1;
    GYXUHDDOWYYRFT-SFHVURJKSA-N    		 O[C]1(CCN(C1=O)c2ccccc2)C(=O)NCc3cc(F)cc
    (Cl)c3; c1ccc(cc1)N2CCC(C2=O)(C(=O)NCc3c
    c(cc(c3)Cl)F)O; c1ccc(cc1)N2CC[C@@](C2=O
    )(C(=O)NCc3cc(cc(c3)Cl)F)O; O[C@@]1(CCN(
    C1=O)c2ccccc2)C(=O)NCc3cc(F)cc(Cl)c3    		 (3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-phenyl-pyrrolidine-3-carboxamide
    23051 HZX
    CHEMBL5219846    		 1 C14 H12 N4 O6 InChI=1S/C14H12N4O6/c19-1
    0-5-6-11(17-13(10)14(22)1
    5-7-12(20)21)16-8-1-3-9(4
    -2-8)18(23)24/h1-6,19H,7H
    2,(H,15,22)(H,16,17)(H,20
    ,21);
    ITMKUXMZMOBJES-UHFFFAOYSA-N    		 OC(=O)CNC(=O)c1nc(Nc2ccc(cc2)[N+]([O-])=
    O)ccc1O; c1cc(ccc1Nc2ccc(c(n2)C(=O)NCC(=
    O)O)O)[N+](=O)[O-]    		 2-[[6-[(4-nitrophenyl)amino]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid
    23052 HZY 1 C19 H21 N2 O6 S InChI=1S/C19H21N2O6S/c1-2
    4-17-8-13(9-18(25-2)19(17
    )26-3)11-21-7-6-14-10-16(
    27-28(20,22)23)5-4-15(14)
    12-21/h4-10,12H,11H2,1-3H
    3,(H2,20,22,23)/q+1;
    NINGXBBUHSHWQA-UHFFFAOYSA-N    		 COc1cc(cc(c1OC)OC)C[n+]2ccc3cc(ccc3c2)OS
    (=O)(=O)N; COc1cc(cc(c1OC)OC)C[n+]2cc3c(
    cc2)cc(cc3)OS(=O)(=O)N; COc1cc(C[n+]2ccc
    3cc(O[S](N)(=O)=O)ccc3c2)cc(OC)c1OC    		 6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium
    23053 HZZ 9 C10 H19 O4 P InChI=1S/C10H19O4P/c1-9(2
    )5-4-6-10(3)7-8-14-15(11,
    12)13/h5,7H,4,6,8H2,1-3H3
    ,(H2,11,12,13)/b10-7-;
    FFOWJDCTFSWUMJ-YFHOEESVSA-N    		 CC(=CCC/C(=C\COP(=O)(O)O)/C)C; CC(C)=CCC
    C(C)=CCO[P](O)(O)=O; CC(C)=CCC\C(C)=C/CO
    [P](O)(O)=O; CC(=CCCC(=CCOP(=O)(O)O)C)C    		 [(2~{Z})-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;
    [(2Z)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;
    (Z)-3,7-Dimethylocta-2,6-dien-1-yl dihydrogen phosphate;
    Geranyl monophosphate
    23054 I
    ZINC000016921380    		 0 C10 H13 N4 O8 P InChI=1S/C10H13N4O8P/c15-
    6-4(1-21-23(18,19)20)22-1
    0(7(6)16)14-3-13-5-8(14)1
    1-2-12-9(5)17/h2-4,6-7,10
    ,15-16H,1H2,(H,11,12,17)(
    H2,18,19,20)/t4-,6-,7-,10
    +/m1/s1;
    GRSZFWQUAKGDAV-CRKDRTNXSA-N    		 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    P(=O)(O)O)O)O)N=CNC2=O; O=P(O)(O)OCC3OC(
    n2cnc1c2N=CNC1=O)C(O)C3O; c1nc2c(n1C3C(C
    (C(O3)COP(=O)(O)O)O)O)N=CNC2=O; O[CH]1[C
    H](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O
    )NC=Nc23; O[C@H]1[C@@H](O)[C@@H](O[C@@H]
    1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23    		 INOSINIC ACID
    23055 I00 1 C13 H17 N O3 S InChI=1S/C13H17NO3S/c15-5
    -1-2-12-8-10(9-18-12)13(1
    6)14-11-3-6-17-7-4-11/h5,
    8-9,11H,1-4,6-7H2,(H,14,1
    6);
    AYXNENHDYPBMFV-UHFFFAOYSA-N    		 O=CCCc1scc(c1)C(=O)NC2CCOCC2; c1c(csc1CC
    C=O)C(=O)NC2CCOCC2    		 ~{N}-(oxan-4-yl)-5-(3-oxidanylidenepropyl)thiophene-3-carboxamide;
    TAK-418 derivertive
    23056 I01
    CHEMBL1233479
    ZINC000013559688    		 1 C27 H26 F N3 O6 InChI=1S/C27H26FN3O6/c1-3
    6-22-9-8-20(32)23(24(22)2
    8)25(33)16-4-6-18(7-5-16)
    27(35)37-21-3-2-12-30-15-
    19(21)31-26(34)17-10-13-2
    9-14-11-17/h4-11,13-14,19
    ,21,30,32H,2-3,12,15H2,1H
    3,(H,31,34)/t19-,21-/m1/s
    1;
    VYPRIFLEMOQRJK-TZIWHRDSSA-N    		 COc1ccc(c(c1F)C(=O)c2ccc(cc2)C(=O)O[C@@H
    ]3CCCNC[C@H]3NC(=O)c4ccncc4)O; COc1ccc(O
    )c(c1F)C(=O)c2ccc(cc2)C(=O)O[CH]3CCCNC[C
    H]3NC(=O)c4ccncc4; COc1ccc(O)c(c1F)C(=O)
    c2ccc(cc2)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)
    c4ccncc4; Fc1c(OC)ccc(O)c1C(=O)c2ccc(cc2
    )C(=O)OC4CCCNCC4NC(=O)c3ccncc3; COc1ccc(
    c(c1F)C(=O)c2ccc(cc2)C(=O)OC3CCCNCC3NC(=
    O)c4ccncc4)O    		 (4R)-4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZOIC ACID (3R)-3-[(PYRIDINE-4-CARBONYL)AMINO]-AZEPAN-4-YL ESTER
    23057 I02
    CHEMBL219601
    ZINC000010339564    		 1 C28 H30 F N5 O4 S InChI=1S/C28H30FN5O4S/c1-
    18(20-10-12-23(29)13-11-2
    0)31-25(35)21-14-22(16-24
    (15-21)34(3)39(4,36)37)26
    -32-33-27(38-26)28(2,30)1
    7-19-8-6-5-7-9-19/h5-16,1
    8H,17,30H2,1-4H3,(H,31,35
    )/t18-,28-/m1/s1;
    QEJSJQVKMSAHHX-KWMCUTETSA-N    		 C[C@@H](NC(=O)c1cc(cc(c1)c2oc(nn2)[C@](C
    )(N)Cc3ccccc3)N(C)[S](C)(=O)=O)c4ccc(F)c
    c4; CC(c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)
    S(=O)(=O)C)c3nnc(o3)C(C)(Cc4ccccc4)N; Fc
    1ccc(cc1)C(NC(=O)c4cc(c2nnc(o2)C(N)(C)Cc
    3ccccc3)cc(N(C)S(=O)(=O)C)c4)C; C[C@H](c
    1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O
    )C)c3nnc(o3)[C@@](C)(Cc4ccccc4)N; C[CH](
    NC(=O)c1cc(cc(c1)c2oc(nn2)[C](C)(N)Cc3cc
    ccc3)N(C)[S](C)(=O)=O)c4ccc(F)cc4    		 3-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIAZOL-2-YL}-N-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE
    23058 I03
    ZINC000014960435    		 1 C28 H32 F N3 O6 S InChI=1S/C28H32FN3O6S/c1-
    19(21-9-11-24(29)12-10-21
    )31-26(34)22-13-23(15-25(
    14-22)32(2)39(3,36)37)27(
    35)38-18-28(30,17-33)16-2
    0-7-5-4-6-8-20/h4-15,19,3
    3H,16-18,30H2,1-3H3,(H,31
    ,34)/t19-,28+/m1/s1;
    JVYHUOIVVLDSHT-GDJIYFAZSA-N    		 C[C@@H](NC(=O)c1cc(cc(c1)C(=O)OC[C@@](N)
    (CO)Cc2ccccc2)N(C)[S](C)(=O)=O)c3ccc(F)c
    c3; C[CH](NC(=O)c1cc(cc(c1)C(=O)OC[C](N)
    (CO)Cc2ccccc2)N(C)[S](C)(=O)=O)c3ccc(F)c
    c3; O=S(=O)(N(c1cc(cc(c1)C(=O)OCC(N)(Cc2
    ccccc2)CO)C(=O)NC(c3ccc(F)cc3)C)C)C; CC(
    c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=
    O)C)C(=O)OCC(Cc3ccccc3)(CO)N; C[C@H](c1c
    cc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C
    )C(=O)OC[C@](Cc3ccccc3)(CO)N    		 (2S)-2-AMINO-2-BENZYL-3-HYDROXYPROPYL 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZOATE;
    N-[1-BENZYL-2-HYDROXY-1-(HYDROXYMETHYL)ETHYL]-N'-{[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[N-METHYL-N-(METHYLSULFONYL)AMINO]}I SOPHTHALIMIDE
    23059 I04
    CHEMBL1233481
    ZINC000003818055    		 1 C27 H27 F N4 O5 InChI=1S/C27H27FN4O5/c1-3
    7-22-9-8-21(33)23(24(22)2
    8)25(34)16-4-6-17(7-5-16)
    26(35)31-19-3-2-12-30-15-
    20(19)32-27(36)18-10-13-2
    9-14-11-18/h4-11,13-14,19
    -20,30,33H,2-3,12,15H2,1H
    3,(H,31,35)(H,32,36)/t19-
    ,20-/m1/s1;
    KGSQEYHTCBVKAX-WOJBJXKFSA-N    		 COc1ccc(O)c(c1F)C(=O)c2ccc(cc2)C(=O)N[CH
    ]3CCCNC[CH]3NC(=O)c4ccncc4; COc1ccc(c(c1
    F)C(=O)c2ccc(cc2)C(=O)NC3CCCNCC3NC(=O)c4
    ccncc4)O; Fc1c(OC)ccc(O)c1C(=O)c2ccc(cc2
    )C(=O)NC4CCCNCC4NC(=O)c3ccncc3; COc1ccc(
    c(c1F)C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[
    C@H]3NC(=O)c4ccncc4)O; COc1ccc(O)c(c1F)C
    (=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[C@H]3NC
    (=O)c4ccncc4    		 N-{(3R,4R)-4-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZOYLAMINO]-AZEPAN-3-YL}ISONICOTINAMIDE
    23060 I05
    ZINC000013559689    		 1 C27 H28 F N3 O5 InChI=1S/C27H28FN3O5/c1-3
    5-23-9-8-21(32)24(25(23)2
    8)26(33)18-6-4-17(5-7-18)
    16-36-22-3-2-12-30-15-20(
    22)31-27(34)19-10-13-29-1
    4-11-19/h4-11,13-14,20,22
    ,30,32H,2-3,12,15-16H2,1H
    3,(H,31,34)/t20-,22-/m1/s
    1;
    PDMPNESLWSOZQA-IFMALSPDSA-N    		 COc1ccc(O)c(c1F)C(=O)c2ccc(CO[C@@H]3CCCN
    C[C@H]3NC(=O)c4ccncc4)cc2; COc1ccc(c(c1F
    )C(=O)c2ccc(cc2)COC3CCCNCC3NC(=O)c4ccncc
    4)O; Fc1c(OC)ccc(O)c1C(=O)c2ccc(cc2)COC4
    CCCNCC4NC(=O)c3ccncc3; COc1ccc(O)c(c1F)C
    (=O)c2ccc(CO[CH]3CCCNC[CH]3NC(=O)c4ccncc
    4)cc2; COc1ccc(c(c1F)C(=O)c2ccc(cc2)CO[C
    @@H]3CCCNC[C@H]3NC(=O)c4ccncc4)O    		 (3R,4R)-N-{4-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZYLOXY]-AZEPAN-3-YL}-ISONICOTINAMIDE
    23061 I06
    DB03421    		 6 C16 H14 N2 O2 InChI=1S/C16H14N2O2/c19-1
    5-13-8-4-5-9-14(13)16(20)
    18(17-15)11-10-12-6-2-1-3
    -7-12/h1-9H,10-11H2,(H,17
    ,19);
    JSSVIGGKHIJEHO-UHFFFAOYSA-N    		 O=C1NN(CCc2ccccc2)C(=O)c3ccccc13; c1ccc(
    cc1)CCN2C(=O)c3ccccc3C(=O)N2; O=C2c1c(cc
    cc1)C(=O)N(N2)CCc3ccccc3    		 2-PHENETHYL-2,3-DIHYDRO-PHTHALAZINE-1,4-DIONE
    23062 I07
    ZINC000036382858    		 4 C18 H17 N3 O3 S2 InChI=1S/C18H17N3O3S2/c1-
    20-14-8-15(26(3)23)25-17(
    14)13-9-19-21(18(22)16(13
    )20)10-11-5-4-6-12(7-11)2
    4-2/h4-9H,10H2,1-3H3/t26-
    /m1/s1;
    MORBXZMIXGYQDB-AREMUKBSSA-N    		 COc1cccc(c1)CN1N=Cc2c(C1=O)n(C)c1cc(sc12
    )[S+]([O-])C; Cn1c2cc(sc2c3c1C(=O)N(N=C3
    )Cc4cccc(c4)OC)[S@@+](C)[O-]; COc1cccc(C
    N2N=Cc3c4sc(cc4n(C)c3C2=O)[S@@+](C)[O-])
    c1; Cn1c2cc(sc2c3c1C(=O)N(N=C3)Cc4cccc(c
    4)OC)[S+](C)[O-]; COc1cccc(CN2N=Cc3c4sc(
    cc4n(C)c3C2=O)[S+](C)[O-])c1    		 {6-[(3-methoxyphenyl)methyl]-4-methyl-5-oxo-5,6-dihydro-4H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-2-yl}(methyl)sulfaniumolate
    23063 I08
    CHEMBL283457
    ZINC000013559692    		 1 C28 H28 F N3 O4 InChI=1S/C28H28FN3O4/c1-3
    6-24-11-10-23(33)25(26(24
    )29)27(34)20-8-5-18(6-9-2
    0)4-7-19-3-2-14-31-17-22(
    19)32-28(35)21-12-15-30-1
    6-13-21/h4-13,15-16,19,22
    ,31,33H,2-3,14,17H2,1H3,(
    H,32,35)/b7-4+/t19-,22+/m
    0/s1;
    QXALMENQPNPILV-ANFMQWFKSA-N    		 COc1ccc(c(c1F)C(=O)c2ccc(cc2)\C=C\[C@@H]
    3CCCNC[C@H]3NC(=O)c4ccncc4)O; COc1ccc(c(
    c1F)C(=O)c2ccc(cc2)C=CC3CCCNCC3NC(=O)c4c
    cncc4)O; Fc1c(OC)ccc(O)c1C(=O)c2ccc(cc2)
    \C=C\C4CCCNCC4NC(=O)c3ccncc3; COc1ccc(O)
    c(c1F)C(=O)c2ccc(\C=C\[C@@H]3CCCNC[C@H]3
    NC(=O)c4ccncc4)cc2; COc1ccc(O)c(c1F)C(=O
    )c2ccc(C=C[CH]3CCCNC[CH]3NC(=O)c4ccncc4)
    cc2    		 (3R,4S)-N-(4-{TRANS-2-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-PHENYL]-VINYL}-AZEPAN-3-YL)-ISONICOTINAMIDE
    23064 I09
    CHEMBL2402573
    ZINC000096273115    		 2 C27 H33 Cl2 N3 O3 InChI=1S/C27H33Cl2N3O3/c1
    -26(2,3)14-22-27(16-30,18
    -7-9-19(28)10-8-18)23(17-
    5-4-6-20(29)13-17)24(32-2
    2)25(35)31-12-11-21(34)15
    -33/h4-10,13,21-24,32-34H
    ,11-12,14-15H2,1-3H3,(H,3
    1,35)/t21-,22-,23-,24+,27
    -/m0/s1;
    ZSZGGSIFAMXPIG-CPASSRBFSA-N    		 CC(C)(C)C[C@H]1[C@]([C@H]([C@@H](N1)C(=O
    )NCC[C@@H](CO)O)c2cccc(c2)Cl)(C#N)c3ccc(
    cc3)Cl; CC(C)(C)CC1C(C(C(N1)C(=O)NCCC(CO
    )O)c2cccc(c2)Cl)(C#N)c3ccc(cc3)Cl; Clc1c
    ccc(c1)C3C(C(=O)NCCC(O)CO)NC(CC(C)(C)C)C
    3(C#N)c2ccc(Cl)cc2; CC(C)(C)C[CH]1N[CH](
    [CH](c2cccc(Cl)c2)[C]1(C#N)c3ccc(Cl)cc3)
    C(=O)NCC[CH](O)CO; CC(C)(C)C[C@@H]1N[C@H
    ]([C@H](c2cccc(Cl)c2)[C@@]1(C#N)c3ccc(Cl
    )cc3)C(=O)NCC[C@H](O)CO    		 (3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide
    23065 I0A
    CHEMBL5205581    		 1 C30 H34 Cl N5 O5 S InChI=1S/C30H34ClN5O5S/c1
    -2-42(37,38)36-20-24-23-9
    -8-22(18-27(23)36)40-13-5
    -3-4-6-14-41-28-17-21(33-
    30-32-19-25(31)29(24)34-3
    0)7-10-26(28)35-11-15-39-
    16-12-35/h7-10,17-20H,2-6
    ,11-16H2,1H3,(H,32,33,34);
    KBYYUDNRZUURRS-UHFFFAOYSA-N    		 CC[S](=O)(=O)n1cc2c3ccc(OCCCCCCOc4cc(Nc5
    ncc(Cl)c2n5)ccc4N6CCOCC6)cc13; CCS(=O)(=
    O)n1cc-2c3c1cc(cc3)OCCCCCCOc4cc(ccc4N5CC
    OCC5)Nc6ncc(c2n6)Cl    		 25-chloro-11-(ethylsulfonyl)-44-morpholino-11H-5,12-dioxa-3-aza-1(3,6)-indola-2(4,2)-pyrimidina-4(1,3)-benzenacyclododecaphane
    23066 I0B 1 C30 H38 Br N11 O4 InChI=1S/C30H38BrN11O4/c3
    1-20-8-4-9-21(14-20)40-29
    (33)34-10-5-12-41(13-11-3
    5-30(45)36-15-19-6-2-1-3-
    7-19)16-22-24(43)25(44)28
    (46-22)42-18-39-23-26(32)
    37-17-38-27(23)42/h1-4,6-
    9,14,17-18,22,24-25,28,43
    -44H,5,10-13,15-16H2,(H2,
    32,37,38)(H3,33,34,40)(H2
    ,35,36,45)/t22-,24-,25-,2
    8-/m1/s1;
    GYMQWYWYFKTHMW-ZYWWQZICSA-N    		 [H]/N=C(/NCCCN(CCNC(=O)NCc1ccccc1)C[C@@H
    ]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O
    )O)\Nc5cccc(c5)Br; Brc1cccc(c1)NC(=N)NCC
    CN(CCNC(=O)NCc1ccccc1)CC1OC(n2cnc3c(N)nc
    nc32)C(O)C1O; Nc1ncnc2n(cnc12)[C@@H]3O[C
    @H](CN(CCCNC(=N)Nc4cccc(Br)c4)CCNC(=O)NC
    c5ccccc5)[C@@H](O)[C@H]3O; Nc1ncnc2n(cnc
    12)[CH]3O[CH](CN(CCCNC(=N)Nc4cccc(Br)c4)
    CCNC(=O)NCc5ccccc5)[CH](O)[CH]3O; c1ccc(
    cc1)CNC(=O)NCCN(CCCNC(=N)Nc2cccc(c2)Br)C
    C3C(C(C(O3)n4cnc5c4ncnc5N)O)O    		 5'-([2-(benzylcarbamamido)ethyl]{3-[N'-(3-bromophenyl)carbamimidamido]propyl}amino)-5'-deoxyadenosine
    23067 I0C 1 C27 H38 N12 O9 InChI=1S/C27H38N12O9/c28-
    12(27(45)46)2-5-37(6-13-1
    7(41)19(43)25(47-13)38-10
    -35-15-21(29)31-8-33-23(1
    5)38)4-1-3-30-22-16-24(34
    -9-32-22)39(11-36-16)26-2
    0(44)18(42)14(7-40)48-26/
    h8-14,17-20,25-26,40-44H,
    1-7,28H2,(H,45,46)(H2,29,
    31,33)(H,30,32,34)/t12-,1
    3+,14?,17+,18?,19+,20?,25
    +,26?/m0/s1;
    BNMNWGQODJWABC-MAYUJHHQSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCNc4c5
    c(ncn4)n(cn5)C6C(C(C(O6)CO)O)O)CCC(C(=O)
    O)N)O)O)N; O=C(O)C(N)CCN(CC1OC(n2cnc3c(N
    )ncnc32)C(O)C1O)CCCNc1ncnc2c1ncn2C1OC(CO
    )C(O)C1O; N[C@@H](CCN(CCCNc1ncnc2n(cnc12
    )C3OC(CO)C(O)C3O)C[C@H]4O[C@H]([C@H](O)[
    C@@H]4O)n5cnc6c(N)ncnc56)C(O)=O; c1nc(c2
    c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)
    CN(CCCNc4c5c(ncn4)n(cn5)[C@H]6[C@@H]([C@
    @H]([C@H](O6)CO)O)O)CC[C@@H](C(=O)O)N)O)
    O)N; N[CH](CCN(CCCNc1ncnc2n(cnc12)C3OC(C
    O)C(O)C3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cn
    c6c(N)ncnc56)C(O)=O    		 (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[[9-[(2~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7~{H}-purin-6-yl]amino]propyl]amino]-2-azanyl-butanoic acid
    23068 I0D
    CHEMBL4101945    		 2 C15 H17 Cl N4 O InChI=1S/C15H17ClN4O/c1-1
    9-7-6-11-10(9-19)4-3-5-12
    (11)18-13-8-17-20(2)15(21
    )14(13)16/h3-5,8,18H,6-7,
    9H2,1-2H3;
    YJJYUKCKKSVTAG-UHFFFAOYSA-N    		 CN1CCc2c(C1)cccc2NC3=C(Cl)C(=O)N(C)N=C3;
    CN1CCc2c(cccc2NC3=C(C(=O)N(N=C3)C)Cl)C1    		 4-chloranyl-2-methyl-5-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-5-yl)amino]pyridazin-3-one
    23069 I0E 1 C19 H26 N4 O4 InChI=1S/C19H26N4O4/c1-3-
    14-16(17(20)23-19(21)22-1
    4)27-10-6-9-26-15-8-5-4-7
    -13(15)11-12(2)18(24)25/h
    4-5,7-8,12H,3,6,9-11H2,1-
    2H3,(H,24,25)(H4,20,21,22
    ,23)/t12-/m0/s1;
    ZLMWHEULHKTIRM-LBPRGKRZSA-N    		 CCc1nc(N)nc(N)c1OCCCOc1ccccc1CC(C)C(=O)O
    ; CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[CH](C)C
    (O)=O; CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[C@
    H](C)C(O)=O; CCc1c(c(nc(n1)N)N)OCCCOc2cc
    ccc2C[C@H](C)C(=O)O; CCc1c(c(nc(n1)N)N)O
    CCCOc2ccccc2CC(C)C(=O)O    		 (2S)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-2-methylpropanoic acid
    23070 I0F 1 C18 H23 N3 O6 InChI=1S/C18H23N3O6/c1-21
    (2)12-5-3-10(4-6-12)7-11(
    8-19)17(26)20-18-16(25)15
    (24)14(23)13(9-22)27-18/h
    3-7,13-16,18,22-25H,9H2,1
    -2H3,(H,20,26)/b11-7+/t13
    -,14-,15+,16-,18-/m1/s1;
    QKTHDRCOMWPULY-NBXQZZMVSA-N    		 CN(C)c1ccc(cc1)C=C(C#N)C(=O)NC2C(C(C(C(O
    2)CO)O)O)O; CN(C)c1ccc(cc1)C=C(C#N)C(=O)
    N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O; CN(
    C)c1ccc(cc1)/C=C(\C#N)/C(=O)N[C@H]2[C@@H
    ]([C@H]([C@@H]([C@H](O2)CO)O)O)O; CN(C)c
    1ccc(cc1)/C=C(C#N)/C(=O)N[C@@H]2O[C@H](C
    O)[C@@H](O)[C@H](O)[C@H]2O    		 2-cyano-3-[4-(dimethylamino)phenyl]-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]propanamide
    23071 I0G
    CHEMBL278703
    DB07933
    ZINC000012353762    		 6 C18 H18 O3 InChI=1S/C18H18O3/c19-12-
    6-4-11(5-7-12)18-15-3-1-2
    -14(15)16-10-13(20)8-9-17
    (16)21-18/h4-10,14-15,18-
    20H,1-3H2/t14-,15+,18+/m1
    /s1;
    XIESSJVMWNJCGZ-VKJFTORMSA-N    		 c1cc(ccc1C2C3CCCC3c4cc(ccc4O2)O)O; c1cc(
    ccc1[C@H]2[C@H]3CCC[C@H]3c4cc(ccc4O2)O)O
    ; Oc1ccc(cc1)[CH]2Oc3ccc(O)cc3[CH]4CCC[C
    H]24; Oc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3[C@@
    H]4CCC[C@H]24; Oc1ccc(cc1)C4Oc2c(cc(O)cc
    2)C3CCCC34    		 (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL
    23072 I0H 1 C12 H18 F N6 O6 P InChI=1S/C12H18FN6O6P/c1-
    12(13)7(20)5(3-24-26(21,2
    2)23)25-10(12)19-4-16-6-8
    (15-2)17-11(14)18-9(6)19/
    h4-5,7,10,20H,3H2,1-2H3,(
    H2,21,22,23)(H3,14,15,17,
    18)/t5-,7-,10-,12-/m1/s1;
    SJCUNPMCBONQDJ-GSWPYSDESA-N    		 CNc1nc(N)nc2n(cnc12)[CH]3O[CH](CO[P](O)(
    O)=O)[CH](O)[C]3(C)F; CNc1nc(N)nc2n(cnc1
    2)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[
    C@@]3(C)F; CC1(C(C(OC1n2cnc3c2nc(nc3NC)N
    )COP(=O)(O)O)O)F; C[C@]1([C@@H]([C@H](O[
    C@H]1n2cnc3c2nc(nc3NC)N)COP(=O)(O)O)O)F    		 [(2~{R},3~{R},4~{R},5~{R})-5-[2-azanyl-6-(methylamino)purin-9-yl]-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    23073 I0I
    CHEMBL5197877    		 4 C30 H34 N4 O2 InChI=1S/C30H34N4O2/c1-20
    (2)30(4)19-26(35)34(29(31
    )33-30)27(23-14-9-6-10-15
    -23)24-16-11-17-25(18-24)
    28(36)32-21(3)22-12-7-5-8
    -13-22/h5-18,20-21,27H,19
    H2,1-4H3,(H2,31,33)(H,32,
    36)/t21-,27+,30-/m0/s1;
    GYWZRASVOLJLOW-HAALKUMUSA-N    		 CC(NC(=O)c1cc(ccc1)C(c1ccccc1)N1C(=N)NC(
    C)(CC1=O)C(C)C)c1ccccc1; CC(C)C1(CC(=O)N
    (C(=N)N1)C(c2ccccc2)c3cccc(c3)C(=O)NC(C)
    c4ccccc4)C; [H]/N=C/1\N[C@](CC(=O)N1[C@H
    ](c2ccccc2)c3cccc(c3)C(=O)N[C@@H](C)c4cc
    ccc4)(C)C(C)C; CC(C)[C]1(C)CC(=O)N([CH](
    c2ccccc2)c3cccc(c3)C(=O)N[CH](C)c4ccccc4
    )C(=N)N1; CC(C)[C@]1(C)CC(=O)N([C@H](c2c
    cccc2)c3cccc(c3)C(=O)N[C@@H](C)c4ccccc4)
    C(=N)N1    		 3-[(R)-[(2E,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)-1,3-diazinan-1-yl](phenyl)methyl]-N-[(1S)-1-phenylethyl]benzamide
    23074 I0J 1 C24 H29 N3 O2 InChI=1S/C24H29N3O2/c25-2
    4-26-22-16-19(11-6-2-5-10
    -18-8-3-1-4-9-18)13-14-21
    (22)23(28)27(24)17-20-12-
    7-15-29-20/h1,3-4,8-9,13-
    14,16,20H,2,5-7,10-12,15,
    17H2,(H2,25,26)/t20-/m1/s
    1;
    RDQORSXQWHKSAX-HXUWFJFHSA-N    		 NC1=Nc2cc(CCCCCc3ccccc3)ccc2C(=O)N1C[CH]
    4CCCO4; c1ccc(cc1)CCCCCc2ccc3c(c2)N=C(N(
    C3=O)CC4CCCO4)N; NC1=Nc2cc(CCCCCc3ccccc3
    )ccc2C(=O)N1C[C@H]4CCCO4; c1ccc(cc1)CCCC
    Cc2ccc3c(c2)N=C(N(C3=O)C[C@H]4CCCO4)N    		 2-azanyl-3-[[(2~{R})-oxolan-2-yl]methyl]-7-(5-phenylpentyl)quinazolin-4-one
    23075 I0K
    CHEMBL1950809
    ZINC000003995935    		 2 C15 H13 N O2 InChI=1S/C15H13NO2/c16-10
    -13(12-3-7-15(18)8-4-12)9
    -11-1-5-14(17)6-2-11/h1-8
    ,13,17-18H,9H2/t13-/m1/s1;
    GHZHWDWADLAOIQ-CYBMUJFWSA-N    		 c1cc(ccc1CC(C#N)c2ccc(cc2)O)O; c1cc(ccc1
    C[C@H](C#N)c2ccc(cc2)O)O; Oc1ccc(C[CH](C
    #N)c2ccc(O)cc2)cc1; Oc1ccc(C[C@H](C#N)c2
    ccc(O)cc2)cc1    		 (2~{S})-2,3-bis(4-hydroxyphenyl)propanenitrile
    23076 I0L
    CHEMBL5171401    		 3 C29 H36 N4 O4 InChI=1S/C29H36N4O4/c1-5-
    29(6-2)17-25(34)33(27(30)
    32-29)22-13-14-36-23-12-1
    1-18(15-20(22)23)26(35)31
    -21-16-28(3,4)37-24-10-8-
    7-9-19(21)24/h7-12,15,21-
    22H,5-6,13-14,16-17H2,1-4
    H3,(H2,30,32)(H,31,35)/t2
    1-,22+/m0/s1;
    ZSZSSSHEMYULPX-FCHUYYIVSA-N    		 CCC1(CC)CC(=O)N([CH]2CCOc3ccc(cc23)C(=O)
    N[CH]4CC(C)(C)Oc5ccccc45)C(=N)N1; CCC1(C
    C)CC(=O)N([C@@H]2CCOc3ccc(cc23)C(=O)N[C@
    H]4CC(C)(C)Oc5ccccc45)C(=N)N1; [H]/N=C/1
    \NC(CC(=O)N1[C@@H]2CCOc3c2cc(cc3)C(=O)N[
    C@H]4CC(Oc5c4cccc5)(C)C)(CC)CC; N=C1NC(C
    C)(CC)CC(=O)N1C1CCOc2ccc(cc21)C(=O)NC1CC
    (C)(C)Oc2ccccc21; CCC1(CC(=O)N(C(=N)N1)C
    2CCOc3c2cc(cc3)C(=O)NC4CC(Oc5c4cccc5)(C)
    C)CC    		 (4R)-4-[(2E)-4,4-diethyl-2-imino-6-oxo-1,3-diazinan-1-yl]-N-[(4S)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
    23077 I0M 1 C27 H32 Cl2 N6 O4 InChI=1S/C27H30Cl2N6O4/c1
    -33-4-6-35(7-5-33)27-30-1
    3-23(14-31-27)39-25-9-18(
    15-34-3-2-22(16-34)38-17-
    26(36)37)8-24(32-25)19-10
    -20(28)12-21(29)11-19/h8-
    14,22H,2-7,15-17H2,1H3,(H
    ,36,37)/p+2/t22-/m0/s1;
    NPVPASPENGAFSC-QFIPXVFZSA-P    		 C[NH+]1CCN(CC1)c2ncc(cn2)Oc3cc(cc(n3)c4c
    c(cc(c4)Cl)Cl)C[NH+]5CC[C@@H](C5)OCC(=O)
    O; C[NH+]1CCN(CC1)c2ncc(cn2)Oc3cc(cc(n3)
    c4cc(cc(c4)Cl)Cl)C[NH+]5CCC(C5)OCC(=O)O;
    C[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CC[C@
    @H](C4)OCC(O)=O)cc(n3)c5cc(Cl)cc(Cl)c5)c
    n2; C[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CC
    [CH](C4)OCC(O)=O)cc(n3)c5cc(Cl)cc(Cl)c5)
    cn2    		 2-[(3S)-1-[[2-[3,5-bis(chloranyl)phenyl]-6-[2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-5-yl]oxy-pyridin-4-yl]methyl]pyrrolidin-1-ium-3-yl]oxyethanoic acid
    23078 I0N 2 C24 H26 Cl N O4 InChI=1S/C24H26ClNO4/c1-3
    0-23(29)21(27)15-22(28)24
    (16-18-7-9-20(25)10-8-18)
    11-13-26(14-12-24)17-19-5
    -3-2-4-6-19/h2-10,15,27H,
    11-14,16-17H2,1H3/b21-15-;
    QGXILXUBWNCVNY-QNGOZBTKSA-N    		 COC(=O)/C(=C/C(=O)C1(CCN(CC1)Cc2ccccc2)C
    c3ccc(cc3)Cl)/O; COC(=O)C(=CC(=O)C1(CCN(
    CC1)Cc2ccccc2)Cc3ccc(cc3)Cl)O; COC(=O)\C
    (O)=C\C(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(C
    l)cc3; COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2c
    cccc2)Cc3ccc(Cl)cc3    		 methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(phenylmethyl)piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate
    23079 I0O 2 C50 H84 N O7 P InChI=1S/C50H84NO7P/c1-38
    (2)19-11-20-39(3)21-12-22
    -40(4)23-13-24-41(5)25-14
    -26-42(6)27-15-28-43(7)29
    -16-30-44(8)31-17-32-45(9
    )33-18-34-46(10)35-36-57-
    59(54,55)58-50-49(53)48(5
    2)47(51)37-56-50/h19,21,2
    3,25,27,29,31,33,35,47-50
    ,52-53H,11-18,20,22,24,26
    ,28,30,32,34,36-37,51H2,1
    -10H3,(H,54,55)/b39-21+,4
    0-23+,41-25+,42-27-,43-29
    -,44-31-,45-33+,46-35+/t4
    7-,48-,49+,50-/m0/s1;
    GWCJFQXZVUXOPR-BFSVMLBVSA-N    		 CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC
    (\C)=C/CCC(\C)=C/CCC(\C)=C/CC/C(C)=C/CC/
    C(C)=C/CO[P](O)(=O)O[C@@H]1OC[C@H](N)[C@
    H](O)[C@H]1O; CC(=CCCC(=CCCC(=CCCC(=CCCC
    (=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OC1
    C(C(C(CO1)N)O)O)C)C)C)C)C)C)C)C)C; CC(=C
    CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\
    CC/C(=C\CC/C(=C/CC/C(=C/COP(=O)(O)O[C@H]
    1[C@@H]([C@H]([C@H](CO1)N)O)O)/C)/C)/C)/
    C)/C)/C)/C)/C)C; CC(C)=CCCC(C)=CCCC(C)=C
    CCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=C
    CCC(C)=CCO[P](O)(=O)O[CH]1OC[CH](N)[CH](
    O)[CH]1O; OP(=O)(OC1OCC(N)C(O)C1O)OC\C=C
    (/C)CC\C=C(/C)CC\C=C(\C)CC\C=C(\C)CC\C=C
    (\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C
    (/C)C    		 4-amino-4-deoxy-1-O-[(S)-hydroxy{[(2E,6E,10Z,14Z,18Z,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]oxy}phosphoryl]-alpha-L-arabinopyranose
    23080 I0P
    CHEMBL282059
    ZINC000004099162    		 4 C6 H16 O18 P4 InChI=1S/C6H16O18P4/c7-1-
    2(8)4(22-26(12,13)14)6(24
    -28(18,19)20)5(23-27(15,1
    6)17)3(1)21-25(9,10)11/h1
    -8H,(H2,9,10,11)(H2,12,13
    ,14)(H2,15,16,17)(H2,18,1
    9,20)/t1-,2+,3-,4-,5+,6+/
    m1/s1;
    MRVYFOANPDTYBY-YORTWTKJSA-N    		 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O
    )(O)O)OP(=O)(O)O)O)O; [C@H]1([C@@H]([C@H
    ]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(
    O)O)OP(=O)(O)O)OP(=O)(O)O)O)O; O[CH]1[CH
    ](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)
    [CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O; O[C
    @@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O
    [P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O
    [P](O)(O)=O; O=P(OC1C(OP(=O)(O)O)C(O)C(O
    )C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O    		 D-MYO INOSITOL 1,4,5,6 TETRAKISPHOSPHATE
    23081 I0Q 1 C33 H42 Cl2 N7 O4 InChI=1S/C33H41Cl2N7O4/c1
    -22(32(44)45)3-6-40-9-11-
    42(12-10-40)33-37-19-29(2
    0-38-33)46-31-14-25(13-30
    (39-31)26-15-27(34)17-28(
    35)16-26)21-41-7-4-24(5-8
    -41)18-36-23(2)43/h13-17,
    19-20,22,24H,3-12,18,21H2
    ,1-2H3,(H,36,43)(H,44,45)
    /p+1/t22-/m1/s1;
    GOXVJENOKGAJKU-JOCHJYFZSA-O    		 C[CH](CC[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]
    4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5
    )cn2)C([O-])=O; CC(CC[NH+]1CCN(CC1)c2ncc
    (cn2)Oc3cc(cc(n3)c4cc(cc(c4)Cl)Cl)C[NH+]
    5CCC(CC5)CNC(=O)C)C(=O)[O-]; C[C@H](CC[N
    H+]1CCN(CC1)c2ncc(cn2)Oc3cc(cc(n3)c4cc(c
    c(c4)Cl)Cl)C[NH+]5CCC(CC5)CNC(=O)C)C(=O)
    [O-]; C[C@H](CC[NH+]1CCN(CC1)c2ncc(Oc3cc
    (C[NH+]4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)c
    c(Cl)c5)cn2)C([O-])=O    		 (2R)-4-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate
    23082 I0R 8 C16 H14 N4 O2 S InChI=1S/C16H14N4O2S/c1-9
    -18-15-14(23-9)12-7-17-20
    (16(22)13(12)19(15)2)8-10
    -3-5-11(21)6-4-10/h3-7,21
    H,8H2,1-2H3;
    NQVFGWFRBBZGQE-UHFFFAOYSA-N    		 Oc1ccc(cc1)CN1N=Cc2c(C1=O)n(C)c1nc(C)sc1
    2; Cc1nc2c(s1)c3c(n2C)C(=O)N(N=C3)Cc4ccc
    (cc4)O; Cn1c2nc(C)sc2c3C=NN(Cc4ccc(O)cc4
    )C(=O)c13    		 6-[(4-hydroxyphenyl)methyl]-2,4-dimethyl-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one
    23083 I0S 23 C23 H25 N3 O4 S2 InChI=1S/C23H25N3O4S2/c1-
    16-6-12-19(13-7-16)32(28,
    29)26-14-4-3-5-21(26)22(2
    7)25-23-24-20(15-31-23)17
    -8-10-18(30-2)11-9-17/h6-
    13,15,21H,3-5,14H2,1-2H3,
    (H,24,25,27);
    OXQNLLVUVDAEHC-UHFFFAOYSA-N    		 COc1ccc(cc1)c2csc(NC(=O)[CH]3CCCCN3[S](=
    O)(=O)c4ccc(C)cc4)n2; COc1ccc(cc1)c2csc(
    NC(=O)[C@H]3CCCCN3[S](=O)(=O)c4ccc(C)cc4
    )n2; O=C(Nc1nc(cs1)c1ccc(OC)cc1)C1CCCCN1
    S(=O)(=O)c1ccc(C)cc1; Cc1ccc(cc1)S(=O)(=
    O)N2CCCCC2C(=O)Nc3nc(cs3)c4ccc(cc4)OC; C
    c1ccc(cc1)S(=O)(=O)[N@]2CCCC[C@@H]2C(=O)
    Nc3nc(cs3)c4ccc(cc4)OC    		 (2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylbenzene-1-sulfonyl)piperidine-2-carboxamide
    23084 I0T 1 C32 H42 Cl2 N6 O3 InChI=1S/C32H40Cl2N6O3/c1
    -23(41)35-20-24-5-7-39(8-
    6-24)22-25-15-30(26-17-27
    (33)19-28(34)18-26)37-32(
    16-25)43-29-3-4-31(36-21-
    29)40-11-9-38(10-12-40)13
    -14-42-2/h3-4,15-19,21,24
    H,5-14,20,22H2,1-2H3,(H,3
    5,41)/p+2;
    AUPHEGBHBGKBKL-UHFFFAOYSA-P    		 COCC[NH+]1CCN(CC1)c2ccc(Oc3cc(C[NH+]4CCC
    (CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2
    ; CC(=O)NCC1CC[NH+](CC1)Cc2cc(nc(c2)Oc3c
    cc(nc3)N4CC[NH+](CC4)CCOC)c5cc(cc(c5)Cl)
    Cl    		 N-[[1-[[2-[3,5-bis(chloranyl)phenyl]-6-[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]pyridin-3-yl]oxy-pyridin-4-yl]methyl]piperidin-1-ium-4-yl]methyl]ethanamide
    23085 I0U 1 C22 H25 Br N4 O2 InChI=1S/C22H25BrN4O2/c1-
    14-9-17(13-25(3)22(14)29)
    21-24-19-10-18(23)6-7-20(
    19)27(21)12-16-5-4-8-26(1
    1-16)15(2)28/h6-7,9-10,13
    ,16H,4-5,8,11-12H2,1-3H3/
    t16-/m1/s1;
    TWBOQOYETRQSEE-MRXNPFEDSA-N    		 CN1C=C(C=C(C)C1=O)c2nc3cc(Br)ccc3n2C[CH]
    4CCCN(C4)C(C)=O; CC1=CC(=CN(C1=O)C)c2nc3
    cc(ccc3n2CC4CCCN(C4)C(=O)C)Br; CC1=CC(=C
    N(C1=O)C)c2nc3cc(ccc3n2C[C@@H]4CCCN(C4)C
    (=O)C)Br; CN1C=C(C=C(C)C1=O)c2nc3cc(Br)c
    cc3n2C[C@@H]4CCCN(C4)C(C)=O    		 5-[5-bromanyl-1-[[(3~{S})-1-ethanoylpiperidin-3-yl]methyl]benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one
    23086 I0V
    CHEMBL4297509
    DB06374    		 1 C30 H38 N2 O2 InChI=1S/C30H38N2O2/c1-4-
    31-17-16-22-6-8-23(9-7-22
    )21-32(5-2)30-20-28(34-3)
    14-15-29(30)26-11-10-25-1
    9-27(33)13-12-24(25)18-26
    /h6-9,12-15,19-20,26,31,3
    3H,4-5,10-11,16-18,21H2,1
    -3H3/t26-/m1/s1;
    SIFNOOUKXBRGGB-AREMUKBSSA-N    		 CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[CH]3CCc4cc
    (O)ccc4C3)cc1; CCNCCc1ccc(cc1)CN(CC)c2cc
    (ccc2[C@@H]3CCc4cc(ccc4C3)O)OC; CCNCCc1c
    cc(CN(CC)c2cc(OC)ccc2[C@@H]3CCc4cc(O)ccc
    4C3)cc1; CCNCCc1ccc(cc1)CN(CC)c2cc(ccc2C
    3CCc4cc(ccc4C3)O)OC; CCNCCc1ccc(cc1)CN(C
    C)c1cc(OC)ccc1C1Cc2ccc(O)cc2CC1    		 (6R)-6-{2-[ethyl({4-[2-(ethylamino)ethyl]phenyl}methyl)amino]-4-methoxyphenyl}-5,6,7,8-tetrahydronaphthalen-2-ol
    23087 I0W 1 C32 H39 Cl2 N6 O4 InChI=1S/C32H38Cl2N6O4/c1
    -22(41)35-19-23-4-7-39(8-
    5-23)21-24-14-29(25-16-26
    (33)18-27(34)17-25)37-31(
    15-24)44-28-2-3-30(36-20-
    28)40-12-10-38(11-13-40)9
    -6-32(42)43/h2-3,14-18,20
    ,23H,4-13,19,21H2,1H3,(H,
    35,41)(H,42,43)/p+1;
    YLKNCNAEPRSZSL-UHFFFAOYSA-O    		 CC(=O)NCC1CC[NH+](CC1)Cc2cc(nc(c2)Oc3ccc
    (nc3)N4CC[NH+](CC4)CCC(=O)[O-])c5cc(cc(c
    5)Cl)Cl; CC(=O)NCC1CC[NH+](CC1)Cc2cc(Oc3
    ccc(nc3)N4CC[NH+](CC4)CCC([O-])=O)nc(c2)
    c5cc(Cl)cc(Cl)c5    		 3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyridin-2-yl]piperazin-1-ium-1-yl]propanoate
    23088 I0X
    ZINC000058632829    		 1 C31 H34 N4 O5 InChI=1S/C31H34N4O5/c1-31
    (2,3)40-25-16-14-23(15-17
    -25)18-26(28(36)20-33-32)
    34-29(37)27(19-22-10-6-4-
    7-11-22)35-30(38)39-21-24
    -12-8-5-9-13-24/h4-17,20,
    26-27H,18-19,21H2,1-3H3,(
    H,34,37)(H,35,38)/t26-,27
    -/m0/s1;
    CGONKNHDBTYOOC-SVBPBHIXSA-N    		 CC(C)(C)Oc1ccc(C[CH](NC(=O)[CH](Cc2ccccc
    2)NC(=O)OCc3ccccc3)C(=O)C=[N+]=[N-])cc1;
    O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)\\C=[N+]
    =[N-])Cc2ccc(OC(C)(C)C)cc2)Cc3ccccc3; CC
    (C)(C)Oc1ccc(cc1)CC(C(=O)C=[N+]=[N-])NC(
    =O)C(Cc2ccccc2)NC(=O)OCc3ccccc3; CC(C)(C
    )Oc1ccc(cc1)C[C@@H](C(=O)C=[N+]=[N-])NC(
    =O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3; CC(
    C)(C)Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2
    )NC(=O)OCc3ccccc3)C(=O)C=[N+]=[N-])cc1    		 Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-1-(4-tert-butoxybenzyl)-3-diazo-2-oxopropyl]-L-phenylalaninamide;
    Z-Phe-Tyr(t-Bu)-diazomethylketone
    23089 I0Y
    ZINC000098209014    		 1 C31 H36 N2 O6 InChI=1S/C31H36N2O6/c1-31
    (2,3)39-25-16-14-23(15-17
    -25)18-26(28(35)20-34)32-
    29(36)27(19-22-10-6-4-7-1
    1-22)33-30(37)38-21-24-12
    -8-5-9-13-24/h4-17,26-27,
    34H,18-21H2,1-3H3,(H,32,3
    6)(H,33,37)/t26-,27-/m0/s
    1;
    DKORZCNOWZIKDV-SVBPBHIXSA-N    		 CC(C)(C)Oc1ccc(cc1)C[C@@H](C(=O)CO)NC(=O
    )[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3; O=C(O
    Cc1ccccc1)NC(C(=O)NC(C(=O)CO)Cc2ccc(OC(C
    )(C)C)cc2)Cc3ccccc3; CC(C)(C)Oc1ccc(cc1)
    CC(C(=O)CO)NC(=O)C(Cc2ccccc2)NC(=O)OCc3c
    cccc3; CC(C)(C)Oc1ccc(C[CH](NC(=O)[CH](C
    c2ccccc2)NC(=O)OCc3ccccc3)C(=O)CO)cc1; C
    C(C)(C)Oc1ccc(C[C@H](NC(=O)[C@H](Cc2cccc
    c2)NC(=O)OCc3ccccc3)C(=O)CO)cc1    		 Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-(4-tert-butoxyphenyl)-4-hydroxy-3-oxobutan-2-yl]-L-phenylalaninamide;
    Z-Phe-Tyr(OBut)-COCHO
    23090 I0Z 1 C29 H39 N5 O2 InChI=1S/C29H39N5O2/c1-20
    (2)32-14-11-23(12-15-32)2
    9(36)33-13-7-8-22(17-33)1
    8-34-26-10-6-5-9-25(26)30
    -27(34)24-16-21(3)28(35)3
    1(4)19-24/h5-6,9-10,16,19
    -20,22-23H,7-8,11-15,17-1
    8H2,1-4H3/t22-/m1/s1;
    WSHVXKCBHNIVJO-JOCHJYFZSA-N    		 CC(C)N1CCC(CC1)C(=O)N2CCC[C@H](C2)Cn3c4c
    cccc4nc3C5=CN(C)C(=O)C(=C5)C; CC(C)N1CCC
    (CC1)C(=O)N2CCC[CH](C2)Cn3c4ccccc4nc3C5=
    CN(C)C(=O)C(=C5)C; CC1=CC(=CN(C1=O)C)c2n
    c3ccccc3n2C[C@@H]4CCCN(C4)C(=O)C5CCN(CC5
    )C(C)C; CC1=CC(=CN(C1=O)C)c2nc3ccccc3n2C
    C4CCCN(C4)C(=O)C5CCN(CC5)C(C)C    		 1,3-dimethyl-5-[1-[[(3~{S})-1-(1-propan-2-ylpiperidin-4-yl)carbonylpiperidin-3-yl]methyl]benzimidazol-2-yl]pyridin-2-one
    23091 I10
    DB04244
    ZINC000003870500    		 1 C26 H31 N3 O4 S InChI=1S/C26H31N3O4S/c1-1
    9(2)15-24(22-12-8-11-21(1
    6-22)20-9-4-3-5-10-20)26(
    31)28-17-23(30)18-29-34(3
    2,33)25-13-6-7-14-27-25/h
    3-14,16,19,23-24,29-30H,1
    5,17-18H2,1-2H3,(H,28,31)
    /t23-,24-/m1/s1;
    YCDHZDINQZLSRR-DNQXCXABSA-N    		 CC(C)CC(c1cccc(c1)c2ccccc2)C(=O)NCC(CNS(
    =O)(=O)c3ccccn3)O; CC(C)C[C@H](c1cccc(c1
    )c2ccccc2)C(=O)NC[C@H](CNS(=O)(=O)c3cccc
    n3)O; O=S(=O)(c1ncccc1)NCC(O)CNC(=O)C(c3
    cccc(c2ccccc2)c3)CC(C)C; CC(C)C[C@@H](C(
    =O)NC[C@@H](O)CN[S](=O)(=O)c1ccccn1)c2cc
    cc(c2)c3ccccc3; CC(C)C[CH](C(=O)NC[CH](O
    )CN[S](=O)(=O)c1ccccn1)c2cccc(c2)c3ccccc
    3    		 1-[2-(3-BIPHENYL)-4-METHYLVALERYL)]AMINO-3-(2-PYRIDYLSULFONYL)AMINO-2-PROPANONE
    23092 I11
    DB07934    		 1 C22 H36 N5 O4 S InChI=1S/C22H35N5O4S/c28-
    21(17-25-32(30,31)19-7-3-
    1-4-8-19)26-20(22(29)27-1
    5-5-2-6-16-27)11-14-24-18
    -9-12-23-13-10-18/h9-10,1
    2-13,19-20,25H,1-8,11,14-
    17H2,(H,23,24)(H,26,28)/p
    +1/t20-/m1/s1;
    KMUXFASJKPVMGU-HXUWFJFHSA-O    		 c1c[nH+]ccc1NCC[C@H](C(=O)N2CCCCC2)NC(=O
    )CNS(=O)(=O)C3CCCCC3; O=C(CN[S](=O)(=O)C
    1CCCCC1)N[CH](CCNc2cc[nH+]cc2)C(=O)N3CCC
    CC3; O=C(N1CCCCC1)C(NC(=O)CNS(=O)(=O)C2C
    CCCC2)CCNc3cc[nH+]cc3; c1c[nH+]ccc1NCCC(
    C(=O)N2CCCCC2)NC(=O)CNS(=O)(=O)C3CCCCC3;
    O=C(CN[S](=O)(=O)C1CCCCC1)N[C@H](CCNc2c
    c[nH+]cc2)C(=O)N3CCCCC3    		 [[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHYL]ALANYL]PIPERIDINE
    23093 I12
    DB04710
    ZINC000014881295    		 4 C30 H46 N6 O8 InChI=1S/C30H46N6O8/c1-8-
    43-24(37)10-9-21(15-20-11
    -12-31-27(20)39)33-28(40)
    22(13-16(2)3)34-30(42)25(
    17(4)5)35-26(38)19(7)32-2
    9(41)23-14-18(6)44-36-23/
    h9-10,14,16-17,19-22,25H,
    8,11-13,15H2,1-7H3,(H,31,
    39)(H,32,41)(H,33,40)(H,3
    4,42)(H,35,38)/b10-9+/t19
    -,20-,21+,22-,25-/m0/s1;
    LIVSSCDUYUOZEL-GLXPMXKMSA-N    		 CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[
    C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H
    ](C)NC(=O)c2cc(on2)C; CCOC(=O)/C=C/[C@H]
    (C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=
    O)[C@@H](NC(=O)[C@H](C)NC(=O)c2cc(C)on2)
    C(C)C; O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(\C
    =C\C(=O)OCC)CC1C(=O)NCC1)CC(C)C)C(C)C)C)
    c2noc(c2)C; CCOC(=O)C=C[CH](C[CH]1CCNC1=
    O)NC(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH
    ](C)NC(=O)c2cc(C)on2)C(C)C; CCOC(=O)C=CC
    (CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C
    )NC(=O)C(C)NC(=O)c2cc(on2)C    		 N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]-L-ALANYL-L-VALYL-N~1~-((1S)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE;
    (E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-2-[(5-METHYL-ISOXAZOLE-3- CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-PENTANOYLAMINO]-5-((S)-2- OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER
    23094 I13
    CHEMBL2178623
    ZINC000095574545    		 8 C20 H24 Cl N5 O4 InChI=1S/C20H24ClN5O4/c1-
    13(25-30-10-9-22)14-5-4-6
    -15(11-14)20(2,3)24-19(27
    )23-16-7-8-17(21)18(12-16
    )26(28)29/h4-8,11-12H,9-1
    0,22H2,1-3H3,(H2,23,24,27
    )/b25-13+;
    MAIRRISEQUGPIE-DHRITJCHSA-N    		 C/C(=N\OCCN)/c1cccc(c1)C(C)(C)NC(=O)Nc2c
    cc(c(c2)[N+](=O)[O-])Cl; CC(=N/OCCN)\c1c
    ccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)[N+](
    [O-])=O; O=[N+]([O-])c1cc(ccc1Cl)NC(=O)N
    C(c2cccc(\C(=N\OCCN)C)c2)(C)C; CC(=NOCCN
    )c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)[N+]
    (=O)[O-])Cl; CC(=NOCCN)c1cccc(c1)C(C)(C)
    NC(=O)Nc2ccc(Cl)c(c2)[N+]([O-])=O    		 1-(2-{3-[(1E)-N-(2-aminoethoxy)ethanimidoyl]phenyl}propan-2-yl)-3-(4-chloro-3-nitrophenyl)urea
    23095 I14 2 C20 H21 N5 O2 InChI=1S/C20H21N5O2/c1-13
    -4-7-17(24-14(2)26)10-15(
    13)5-6-16-11-25(8-9-27-3)
    20-18(16)19(21)22-12-23-2
    0/h4,7,10-12H,8-9H2,1-3H3
    ,(H,24,26)(H2,21,22,23);
    JQKPZHMYPLLZEN-UHFFFAOYSA-N    		 c3(N)c1c(n(CCOC)cc1C#Cc2c(ccc(c2)NC(C)=O
    )C)ncn3; COCCn1cc(C#Cc2cc(NC(C)=O)ccc2C)
    c3c(N)ncnc13; Cc1ccc(cc1C#Cc2cn(c3c2c(nc
    n3)N)CCOC)NC(=O)C    		 N-(3-{[4-amino-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl}-4-methylphenyl)acetamide
    23096 I15
    CHEMBL473119
    DB07935
    ZINC000040915356    		 2 C16 H9 F N4 O InChI=1S/C16H9FN4O/c1-9-1
    5-14(21-20-9)3-2-13(17)16
    (15)22-12-5-10(7-18)4-11(
    6-12)8-19/h2-6H,1H3,(H,20
    ,21);
    JYAHFMKZJRVTDT-UHFFFAOYSA-N    		 Cc1c2c(ccc(c2Oc3cc(cc(c3)C#N)C#N)F)[nH]n
    1; N#Cc3cc(Oc1c(F)ccc2c1c(nn2)C)cc(C#N)c
    3; Cc1n[nH]c2ccc(F)c(Oc3cc(cc(c3)C#N)C#N
    )c12    		 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile
    23097 I16
    CHEMBL4862353    		 2 C27 H29 N5 O InChI=1S/C27H29N5O/c28-15
    -19-1-3-22(4-2-19)26-27(2
    3-7-5-21(6-8-23)24-11-14-
    33-18-24)32-25(17-31-26)3
    0-16-20-9-12-29-13-10-20/
    h1-8,11,14,17-18,20,29H,9
    -10,12-13,15-16,28H2,(H,3
    0,32);
    INAQUPORVOZIIL-UHFFFAOYSA-N    		 c1cc(ccc1CN)c2c(nc(cn2)NCC3CCNCC3)c4ccc(
    cc4)c5ccoc5; NCc1ccc(cc1)c2ncc(nc2c4ccc(
    c3ccoc3)cc4)NCC5CCNCC5; NCc1ccc(cc1)c2nc
    c(NCC3CCNCC3)nc2c4ccc(cc4)c5cocc5    		 5-[4-(aminomethyl)phenyl]-6-[4-(furan-3-yl)phenyl]-N-[(piperidin-4-yl)methyl]pyrazin-2-amine
    23098 I17
    CHEMBL150261
    DB04288    		 1 C23 H31 N7 InChI=1S/C23H31N7/c24-17-
    10-12-18(13-11-17)27-23-2
    8-21(25-14-16-6-2-1-3-7-1
    6)20-22(29-23)30(15-26-20
    )19-8-4-5-9-19/h1-3,6-7,1
    5,17-19H,4-5,8-14,24H2,(H
    2,25,27,28,29)/t17-,18-;
    JTVILUUAQWQWBK-IYARVYRRSA-N    		 N[C@@H]1CC[C@H](CC1)Nc2nc(NCc3ccccc3)c4n
    cn(C5CCCC5)c4n2; N[CH]1CC[CH](CC1)Nc2nc(
    NCc3ccccc3)c4ncn(C5CCCC5)c4n2; n1c(c3ncn
    (c3nc1NC2CCC(N)CC2)C4CCCC4)NCc5ccccc5; c
    1ccc(cc1)CNc2c3c(nc(n2)NC4CCC(CC4)N)n(cn
    3)C5CCCC5    		 2-[TRANS-(4-AMINOCYCLOHEXYL)AMINO]-6-(BENZYL-AMINO)-9-CYCLOPENTYLPURINE
    23099 I18
    CHEMBL2407608
    ZINC000095921067    		 2 C16 H14 Cl2 N2 InChI=1S/C16H14Cl2N2/c1-1
    0-19-15(11-2-6-13(17)7-3-
    11)16(20-10)12-4-8-14(18)
    9-5-12/h2-9,15-16H,1H3,(H
    ,19,20)/t15-,16+;
    VLUCXJXOZXEFPA-IYBDPMFKSA-N    		 CC1=N[C@H]([C@H](N1)c2ccc(Cl)cc2)c3ccc(C
    l)cc3; CC1=N[C@H]([C@H](N1)c2ccc(cc2)Cl)
    c3ccc(cc3)Cl; CC1=N[CH]([CH](N1)c2ccc(Cl
    )cc2)c3ccc(Cl)cc3; Clc1ccc(cc1)C3N=C(NC3
    c2ccc(Cl)cc2)C; CC1=NC(C(N1)c2ccc(cc2)Cl
    )c3ccc(cc3)Cl    		 (4S,5R)-4,5-bis(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-imidazole
    23100 I19
    CHEMBL460102
    DB07936
    ZINC000035261946    		 1 C24 H30 F N7 O InChI=1S/C24H30FN7O/c1-15
    (2)32-16(3)26-13-21(32)22
    -20(25)12-27-24(29-22)28-
    18-8-6-17(7-9-18)23(33)31
    -11-10-19(14-31)30(4)5/h6
    -9,12-13,15,19H,10-11,14H
    2,1-5H3,(H,27,28,29)/t19-
    /m0/s1;
    BACSZMCLZIDTIO-IBGZPJMESA-N    		 CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CC
    [C@@H](C4)N(C)C)ncc2F; O=C(N1CCC(N(C)C)C
    1)c2ccc(cc2)Nc3ncc(F)c(n3)c4cnc(n4C(C)C)
    C; Cc1ncc(n1C(C)C)c2c(cnc(n2)Nc3ccc(cc3)
    C(=O)N4CCC(C4)N(C)C)F; CC(C)n1c(C)ncc1c2
    nc(Nc3ccc(cc3)C(=O)N4CC[CH](C4)N(C)C)ncc
    2F; Cc1ncc(n1C(C)C)c2c(cnc(n2)Nc3ccc(cc3
    )C(=O)N4CC[C@@H](C4)N(C)C)F    		 N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine
    23101 I1A 1 C23 H29 N O6 InChI=1S/C23H29NO6/c1-8-1
    3-23(19(25)28-6,20(26)29-
    7)14-17-15(2)24(21(27)30-
    22(3,4)5)18-12-10-9-11-16
    (17)18/h8-12H,1,13-14H2,2
    -7H3;
    VQJBZVFHBQAIGG-UHFFFAOYSA-N    		 COC(=O)C(CC=C)(Cc1c(C)n(C(=O)OC(C)(C)C)c
    2ccccc12)C(=O)OC; Cc1c(c2ccccc2n1C(=O)OC
    (C)(C)C)CC(CC=C)(C(=O)OC)C(=O)OC    		 dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enyl-propanedioate
    23102 I1B
    ZINC000002024903    		 1 C10 H9 N3 S InChI=1S/C10H9N3S/c1-6-3-
    7(2)9-8(4-6)14-10-12-11-5
    -13(9)10/h3-5H,1-2H3;
    OSXXJJFPJYFCPT-UHFFFAOYSA-N    		 Cc1cc(c2c(c1)sc3n2cnn3)C; Cc1cc(C)c2n3cn
    nc3sc2c1    		 6,8-dimethyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole;
    5,7-Dimethyl(1,2,4)triazolo(3,4-b)(1,3)benzothiazole
    23103 I1C 0 C15 H16 I N3 O5 InChI=1S/C15H16IN3O5/c1-7
    (20)13(17)14-18-10(15(24)
    19(14)6-12(22)23)5-8-2-3-
    11(21)9(16)4-8/h2-5,7,13,
    20-21H,6,17H2,1H3,(H,22,2
    3)/b10-5-/t7-,13+/m1/s1;
    ZPZMHDRWOHPDFV-QHUHAOFSSA-N    		 C[C@H]([C@@H](C1=N/C(=C\c2ccc(c(c2)I)O)/
    C(=O)N1CC(=O)O)N)O; C[CH](O)[CH](N)C1=NC
    (=Cc2ccc(O)c(I)c2)C(=O)N1CC(O)=O; C(O)(C
    )C(C2=NC(=[C@H]c1cc(I)c(cc1)O)C(N2CC(O)=
    O)=O)N; CC(C(C1=NC(=Cc2ccc(c(c2)I)O)C(=O
    )N1CC(=O)O)N)O; C[C@@H](O)[C@H](N)C1=NC(
    =C\c2ccc(O)c(I)c2)/C(=O)N1CC(O)=O    		 {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-iodophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
    23104 I1D 2 C15 H12 Cl N O2 InChI=1S/C15H12ClNO2/c16-
    15-8-14(19)6-3-11(15)7-12
    (9-17)10-1-4-13(18)5-2-10
    /h1-6,8,12,18-19H,7H2/t12
    -/m0/s1;
    NDFNTIQEFMPFJY-LBPRGKRZSA-N    		 c1cc(ccc1C(Cc2ccc(cc2Cl)O)C#N)O; Oc1ccc(
    cc1)[C@@H](Cc2ccc(O)cc2Cl)C#N; c1cc(ccc1
    [C@@H](Cc2ccc(cc2Cl)O)C#N)O; Oc1ccc(cc1)
    [CH](Cc2ccc(O)cc2Cl)C#N    		 (2~{R})-3-(2-chloranyl-4-oxidanyl-phenyl)-2-(4-hydroxyphenyl)propanenitrile
    23105 I1E
    CHEMBL193446
    ZINC000001747833    		 2 C9 H10 O InChI=1S/C9H10O/c1-2-9(10
    )8-6-4-3-5-7-8/h3-7H,2H2,
    1H3;
    KRIOVPPHQSLHCZ-UHFFFAOYSA-N    		 CCC(=O)c1ccccc1; O=C(c1ccccc1)CC 1-phenylpropan-1-one;
    1-phenyl-2-propen-1-one, bound form
    23106 I1F
    CHEMBL4078717    		 8 C25 H25 N7 O6 InChI=1S/C25H25N7O6/c26-2
    3(27)16-3-5-17(6-4-16)24(
    35)28-21(11-15-1-7-19(8-2
    -15)32(37)38)25(36)30-10-
    9-20-18(12-30)13-31(29-20
    )14-22(33)34/h1-8,13,21H,
    9-12,14H2,(H3,26,27)(H,28
    ,35)(H,33,34)/t21-/m0/s1;
    ZQZLGBZLYCAJEL-NRFANRHFSA-N    		 N=C(N)c1ccc(cc1)C(=O)NC(Cc1ccc(cc1)[N+](
    [O-])=O)C(=O)N1Cc2cn(nc2CC1)CC(=O)O; c1c
    c(ccc1CC(C(=O)N2CCc3c(cn(n3)CC(=O)O)C2)N
    C(=O)c4ccc(cc4)C(=N)N)[N+](=O)[O-]; [H]/
    N=C(/c1ccc(cc1)C(=O)N[C@@H](Cc2ccc(cc2)[
    N+](=O)[O-])C(=O)N3CCc4c(cn(n4)CC(=O)O)C
    3)\N; NC(=N)c1ccc(cc1)C(=O)N[CH](Cc2ccc(
    cc2)[N+]([O-])=O)C(=O)N3CCc4nn(CC(O)=O)c
    c4C3; NC(=N)c1ccc(cc1)C(=O)N[C@@H](Cc2cc
    c(cc2)[N+]([O-])=O)C(=O)N3CCc4nn(CC(O)=O
    )cc4C3    		 {5-[N-(4-carbamimidoylbenzoyl)-4-nitro-L-phenylalanyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-2-yl}acetic acid
    23107 I1G 1 C31 H38 Cl2 N7 O4 InChI=1S/C31H37Cl2N7O4/c1
    -21(41)34-17-22-2-5-39(6-
    3-22)20-23-12-28(24-14-25
    (32)16-26(33)15-24)37-29(
    13-23)44-27-18-35-31(36-1
    9-27)40-10-8-38(9-11-40)7
    -4-30(42)43/h12-16,18-19,
    22H,2-11,17,20H2,1H3,(H,3
    4,41)(H,42,43)/p+1;
    DIZGFRSKRZZKAK-UHFFFAOYSA-O    		 CC(=O)NCC1CC[NH+](CC1)Cc2cc(nc(c2)Oc3cnc
    (nc3)N4CC[NH+](CC4)CCC(=O)[O-])c5cc(cc(c
    5)Cl)Cl; CC(=O)NCC1CC[NH+](CC1)Cc2cc(Oc3
    cnc(nc3)N4CC[NH+](CC4)CCC([O-])=O)nc(c2)
    c5cc(Cl)cc(Cl)c5    		 3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]propanoate
    23108 I1H
    CHEMBL96434
    ZINC000013643398    		 1 C27 H29 Cl2 N3 O3 InChI=1S/C27H29Cl2N3O3/c1
    -34-25-5-3-21(16-26(25)35
    -15-10-20-2-4-22(28)17-24
    (20)29)27(33)31-18-19-8-1
    3-32(14-9-19)23-6-11-30-1
    2-7-23/h2-7,11-12,16-17,1
    9H,8-10,13-15,18H2,1H3,(H
    ,31,33);
    UVSAHJWEJXWVGO-UHFFFAOYSA-N    		 Clc1ccc(c(Cl)c1)CCOc2c(OC)ccc(c2)C(=O)NC
    C4CCN(c3ccncc3)CC4; COc1ccc(cc1OCCc2ccc(
    cc2Cl)Cl)C(=O)NCC3CCN(CC3)c4ccncc4; COc1
    ccc(cc1OCCc2ccc(Cl)cc2Cl)C(=O)NCC3CCN(CC
    3)c4ccncc4    		 3-[2-(2,4-DICHLOROPHENYL)ETHOXY]-4-METHOXY-N-[(1-PYRIDIN-4-YLPIPERIDIN-4-YL)METHYL]BENZAMIDE
    23109 I1I 2 C15 H12 Cl N O2 InChI=1S/C15H12ClNO2/c16-
    15-8-14(19)6-3-11(15)7-12
    (9-17)10-1-4-13(18)5-2-10
    /h1-6,8,12,18-19H,7H2/t12
    -/m1/s1;
    NDFNTIQEFMPFJY-GFCCVEGCSA-N    		 c1cc(ccc1C(Cc2ccc(cc2Cl)O)C#N)O; Oc1ccc(
    cc1)[C@H](Cc2ccc(O)cc2Cl)C#N; c1cc(ccc1[
    C@H](Cc2ccc(cc2Cl)O)C#N)O; Oc1ccc(cc1)[C
    H](Cc2ccc(O)cc2Cl)C#N    		 (2~{S})-3-(2-chloranyl-4-oxidanyl-phenyl)-2-(4-hydroxyphenyl)propanenitrile
    23110 I1J
    ZINC000005496914    		 1 C3 H6 O S2 InChI=1S/C3H6OS2/c4-3(1-5
    )2-6/h5-6H,1-2H2;
    QCBZCEKWIGTIMT-UHFFFAOYSA-N    		 C(C(=O)CS)S; SCC(=O)CS 1,3-bis(sulfanyl)propan-2-one
    23111 I1K 1 C29 H43 N11 O4 InChI=1S/C29H43N11O4/c30-
    25-22-26(36-17-35-25)40(1
    8-37-22)27-24(42)23(41)21
    (44-27)16-39(13-6-11-32-2
    8(31)38-20-9-4-5-10-20)14
    -12-33-29(43)34-15-19-7-2
    -1-3-8-19/h1-3,7-8,17-18,
    20-21,23-24,27,41-42H,4-6
    ,9-16H2,(H2,30,35,36)(H3,
    31,32,38)(H2,33,34,43)/t2
    1-,23-,24-,27-/m1/s1;
    BGNWKEZAKOEUDI-VBHAUSMQSA-N    		 [H]/N=C(\NCCCN(CCNC(=O)NCc1ccccc1)C[C@@H
    ]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O
    )O)/NC5CCCC5; Nc1ncnc2n(cnc12)[C@@H]3O[C
    @H](CN(CCCNC(=N)NC4CCCC4)CCNC(=O)NCc5ccc
    cc5)[C@@H](O)[C@H]3O; c1ccc(cc1)CNC(=O)N
    CCN(CCCNC(=N)NC2CCCC2)CC3C(C(C(O3)n4cnc5
    c4ncnc5N)O)O; Nc1ncnc2n(cnc12)[CH]3O[CH]
    (CN(CCCNC(=N)NC4CCCC4)CCNC(=O)NCc5ccccc5
    )[CH](O)[CH]3O; N=C(NC1CCCC1)NCCCN(CCNC(
    =O)NCc1ccccc1)CC1OC(n2cnc3c(N)ncnc32)C(O
    )C1O    		 5'-{[2-(benzylcarbamamido)ethyl][3-(N'-cyclopentylcarbamimidamido)propyl]amino}-5'-deoxyadenosine
    23112 I1L 2 C3 H7 N6 O InChI=1S/C3H6N6O/c4-5-3(1
    0)1-2-6-8-9-7-2/h1,4H2,(H
    ,5,10)(H,6,7,8,9)/p+1;
    TWKUAKLZOIABHJ-UHFFFAOYSA-O    		 C(c1n[nH]nn1)C(=O)N[NH3+]; [NH3+]NC(=O)C
    c1n[nH]nn1    		 [2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoylamino]azanium
    23113 I1M 2 C15 H12 Cl N O2 InChI=1S/C15H12ClNO2/c16-
    15-8-13(19)5-6-14(15)11(9
    -17)7-10-1-3-12(18)4-2-10
    /h1-6,8,11,18-19H,7H2/t11
    -/m0/s1;
    PQFVBUHUFFSLPG-NSHDSACASA-N    		 c1cc(ccc1CC(C#N)c2ccc(cc2Cl)O)O; Oc1ccc(
    C[C@@H](C#N)c2ccc(O)cc2Cl)cc1; Oc1ccc(C[
    CH](C#N)c2ccc(O)cc2Cl)cc1; c1cc(ccc1C[C@
    @H](C#N)c2ccc(cc2Cl)O)O    		 (2~{R})-2-(2-chloranyl-4-oxidanyl-phenyl)-3-(4-hydroxyphenyl)propanenitrile
    23114 I1N
    CHEMBL1233489    		 2 C6 H10 O6 InChI=1S/C6H10O6/c7-1-2(8
    )4(10)6(12)5(11)3(1)9/h1-
    5,7-11H/t1-,2-,3+,4-,5-/m
    0/s1;
    VYEGBDHSGHXOGT-REJXVDBHSA-N    		 C1(C(C(C(=O)C(C1O)O)O)O)O; O[C@H]1[C@H](
    O)[C@H](O)C(=O)[C@@H](O)[C@@H]1O; C1([C@
    @H]([C@@H](C(=O)[C@H]([C@@H]1O)O)O)O)O;
    O=C1C(O)C(O)C(O)C(O)C1O; O[CH]1[CH](O)[C
    H](O)C(=O)[CH](O)[CH]1O    		 (2S,3R,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXANONE
    23115 I1P
    CHEMBL515515
    ZINC000014945899    		 1 C21 H24 N8 O2 S InChI=1S/C21H24N8O2S/c1-2
    8(2)14-4-12-25-32(30,31)1
    7-8-6-16(7-9-17)26-21-22-
    13-10-18(27-21)19-15-23-2
    0-5-3-11-24-29(19)20/h3,5
    -11,13,15,25H,4,12,14H2,1
    -2H3,(H,22,26,27);
    BBZUBCUIVIEBCP-UHFFFAOYSA-N    		 O=S(=O)(NCCCN(C)C)c1ccc(cc1)Nc2nccc(n2)c
    3cnc4cccnn34; CN(C)CCCNS(=O)(=O)c1ccc(cc
    1)Nc2nccc(n2)c3cnc4n3nccc4; CN(C)CCCN[S]
    (=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4cccnn34)c
    c1    		 2-[4-(N-(3-DIMETHYLAMINOPROPYL)SULPHAMOYL)ANILINO]-;
    N-[3-(DIMETHYLAMINO)PROPYL]-4-[(4-IMIDAZO[1,2-B]PYRIDAZIN-3-YL-2-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE
    23116 I1Q
    CHEMBL4296925
    ZINC000002024923    		 5 C9 H7 N3 S InChI=1S/C9H7N3S/c1-6-2-3
    -7-8(4-6)13-9-11-10-5-12(
    7)9/h2-5H,1H3;
    HRBVAEOOKCYONQ-UHFFFAOYSA-N    		 Cc1ccc2n3cnnc3sc2c1; Cc1ccc2c(c1)sc3n2cn
    n3    		 6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole;
    7-Methyl(1,2,4)triazolo(3,4-b)(1,3)benzothiazole
    23117 I1R 1 C29 H28 Cl F N4 O2 InChI=1S/C29H28ClFN4O2/c1
    -19-23(5-2-6-26(19)31)18-
    35-15-3-4-20(17-35)16-27-
    33-28(34-37-27)21-9-13-25
    (14-10-21)32-29(36)22-7-1
    1-24(30)12-8-22/h2,5-14,2
    0H,3-4,15-18H2,1H3,(H,32,
    36)/t20-/m0/s1;
    USLQGCUXEGLWGH-FQEVSTJZSA-N    		 Cc1c(cccc1F)CN2CCCC(C2)Cc3nc(no3)c4ccc(c
    c4)NC(=O)c5ccc(cc5)Cl; Cc1c(F)cccc1CN2CC
    C[C@H](C2)Cc3onc(n3)c4ccc(NC(=O)c5ccc(Cl
    )cc5)cc4; Cc1c(cccc1F)CN2CCC[C@H](C2)Cc3
    nc(no3)c4ccc(cc4)NC(=O)c5ccc(cc5)Cl; Cc1
    c(F)cccc1CN2CCC[CH](C2)Cc3onc(n3)c4ccc(N
    C(=O)c5ccc(Cl)cc5)cc4    		 4-chloranyl-~{N}-[4-[5-[[(3~{S})-1-[(3-fluoranyl-2-methyl-phenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzamide
    23118 I1S
    ZINC000098209015    		 6 C16 H18 N O5 P InChI=1S/C16H18NO5P/c18-1
    6(22-12-14-9-5-2-6-10-14)
    17-15(23(19,20)21)11-13-7
    -3-1-4-8-13/h1-10,15H,11-
    12H2,(H,17,18)(H2,19,20,2
    1)/t15-/m0/s1;
    VSULGWZITIYPLP-HNNXBMFYSA-N    		 c1ccc(cc1)CC(NC(=O)OCc2ccccc2)P(=O)(O)O;
    O=P(O)(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2;
    O[P](O)(=O)[CH](Cc1ccccc1)NC(=O)OCc2cccc
    c2; c1ccc(cc1)C[C@@H](NC(=O)OCc2ccccc2)P
    (=O)(O)O; O[P](O)(=O)[C@@H](Cc1ccccc1)NC
    (=O)OCc2ccccc2    		 [(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl]phosphonic acid
    23119 I1T 13 C15 H21 N2 O8 P InChI=1S/C15H21N2O8P/c1-8
    -14(19)12(11(4-16-8)7-25-
    26(22,23)24)5-17-13-3-9(1
    5(20)21)2-10(13)6-18/h4,6
    ,9-10,13,17,19H,2-3,5,7H2
    ,1H3,(H,20,21)(H2,22,23,2
    4)/t9-,10-,13-/m0/s1;
    QPJGRJWUQOEMOU-KWBADKCTSA-N    		 Cc1[nH+]cc(CO[P](O)(O)=O)c(C[NH2+][CH]2C
    [CH](C[CH]2C=O)C([O-])=O)c1[O-]; O=P(O)(
    O)OCc1c[nH+]c(C)c([O-])c1C[NH2+]C1CC(CC1
    C=O)C([O-])=O; Cc1[nH+]cc(CO[P](O)(O)=O)
    c(C[NH2+][C@H]2C[C@H](C[C@H]2C=O)C([O-])
    =O)c1[O-]; Cc1c(c(c(c[nH+]1)COP(=O)(O)O)
    C[NH2+]C2CC(CC2C=O)C(=O)[O-])[O-]; Cc1c(
    c(c(c[nH+]1)COP(=O)(O)O)C[NH2+][C@H]2C[C
    @H](C[C@H]2C=O)C(=O)[O-])[O-]    		 (1S,3R,4S)-3-formyl-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopentane-1-carboxylic acid
    23120 I1V 1 C12 H25 N5 O4 InChI=1S/C12H25N5O4/c13-8
    (11(15)20)3-1-2-7(6-18)17
    -10(19)5-4-9(14)12(16)21/
    h7-9,18H,1-6,13-14H2,(H2,
    15,20)(H2,16,21)(H,17,19)
    /t7-,8+,9+/m0/s1;
    JJMJHAUQDTZOGG-DJLDLDEBSA-N    		 N[C@H](CCC[C@@H](CO)NC(=O)CC[C@@H](N)C(N
    )=O)C(N)=O; C(CC(CO)NC(=O)CCC(C(=O)N)N)C
    C(C(=O)N)N; N[CH](CCC[CH](CO)NC(=O)CC[CH
    ](N)C(N)=O)C(N)=O; C(C[C@@H](CO)NC(=O)CC
    [C@H](C(=O)N)N)C[C@H](C(=O)N)N    		 (2~{R})-2-azanyl-~{N}'-[(2~{S},6~{R})-6,7-bis(azanyl)-1-oxidanyl-7-oxidanylidene-heptan-2-yl]pentanediamide
    23121 I1W 1 C33 H48 N6 O5 S InChI=1S/C33H48N6O5S/c1-3
    1(2,3)25(37-30(44)38-32(4
    ,5)6)29(43)39-16-18-22(33
    (18,7)8)23(39)27(42)35-20
    (15-17-13-14-34-26(17)41)
    24(40)28-36-19-11-9-10-12
    -21(19)45-28/h9-12,17-18,
    20,22-25,40H,13-16H2,1-8H
    3,(H,34,41)(H,35,42)(H2,3
    7,38,44)/t17-,18-,20-,22-
    ,23-,24-,25+/m0/s1/i/hD4;
    ARSJHDLARMCGPB-GBACRSPZSA-N    		 CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C
    (C)(C)C)NC(=O)NC(C)(C)C)C(=O)N[C@@H](C[C
    @@H]3CCNC3=O)[C@@H](c4nc5ccccc5s4)O)C; C
    C1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C
    )(C)C)C(=O)NC(CC3CCNC3=O)C(c4nc5ccccc5s4
    )O)C; CC(C)(C)N(C(=O)N([CH](C(=O)N1C[CH]
    2[CH]([CH]1C(=O)N([CH](C[CH]3CCN(C3=O)[2
    H])[CH](O)c4sc5ccccc5n4)[2H])C2(C)C)C(C)
    (C)C)[2H])[2H]; CC(C)(C)N([2H])C(=O)N([2
    H])C(C(=O)N1CC2C(C1C(=O)N([2H])C(CC1CCN(
    [2H])C1=O)C(O)c1nc3ccccc3s1)C2(C)C)C(C)(
    C)C; CC(C)(C)N(C(=O)N([C@H](C(=O)N1C[C@H
    ]2[C@@H]([C@H]1C(=O)N([C@@H](C[C@@H]3CCN
    (C3=O)[2H])[C@H](O)c4sc5ccccc5n4)[2H])C2
    (C)C)C(C)(C)C)[2H])[2H]    		 (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)carboxamide
    23122 I1X 8 C19 H23 N4 O4 InChI=1S/C19H22N4O4/c1-15
    -8-9-16(13-18(15)23(26)27
    )19(24)20-10-4-2-5-11-22-
    12-6-3-7-17(22)14-21-25/h
    3,6-9,12-14H,2,4-5,10-11H
    2,1H3,(H,20,24)/p+1;
    GLQZXKLUIAIZJA-UHFFFAOYSA-O    		 Cc1ccc(cc1[N+](=O)[O-])C(=O)NCCCCC[n+]2c
    cccc2C=NO; Cc1ccc(cc1[N+]([O-])=O)C(=O)N
    CCCCC[n+]2ccccc2C=NO; Cc1ccc(cc1[N+](=O)
    [O-])C(=O)NCCCCC[n+]2ccccc2/C=N/O; Cc1cc
    c(cc1[N+]([O-])=O)C(=O)NCCCCC[n+]2ccccc2
    \C=N\O    		 4-methyl-3-nitro-~{N}-[(2~{E},4~{E})-5-[2-[(oxidanylamino)methyl]pyridin-1-yl]penta-2,4-dienyl]benzamide
    23123 I1Y 2 C9 H7 F2 N O3 InChI=1S/C9H7F2NO3/c10-6-
    2-1-5(7(11)3-6)4-12-8(13)
    9(14)15/h1-3H,4H2,(H,12,1
    3)(H,14,15);
    YQDORBOSJQHAGW-UHFFFAOYSA-N    		 c1cc(c(cc1F)F)CNC(=O)C(=O)O; OC(=O)C(=O)
    NCc1ccc(F)cc1F; Fc1cc(F)ccc1CNC(=O)C(=O)
    O    		 {[(2,4-difluorophenyl)methyl]amino}(oxo)acetic acid
    23124 I1Z 2 C26 H44 N6 O4 InChI=1S/C26H44N6O4/c1-24
    (2,3)19(30-23(36)31-25(4,
    5)6)22(35)32-13-16-17(26(
    16,7)8)18(32)21(34)29-15(
    12-27)11-14-9-10-28-20(14
    )33/h12,14-19,27H,9-11,13
    H2,1-8H3,(H,28,33)(H,29,3
    4)(H2,30,31,36)/b27-12-/t
    14-,15-,16-,17-,18-,19+/m
    0/s1;
    NJQHWGAQENWSGZ-CSXXOYNESA-N    		 CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(
    C)(C)C)C(=O)NC(CC3CCNC3=O)C=N)C; CC(C)(C
    )NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O
    )N[CH](C[CH]3CCNC3=O)C=N)C2(C)C)C(C)(C)C
    ; [H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C
    @@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](
    C(C)(C)C)NC(=O)NC(C)(C)C; CC(C)(C)NC(=O)
    N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N
    [C@@H](C[C@@H]3CCNC3=O)C=N)C2(C)C)C(C)(C
    )C; CC1(C)C2C(C(=O)NC(C=N)CC3CCNC3=O)N(C
    C21)C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C    		 (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
    23125 I20
    ZINC000016052470    		 1 C25 H36 N5 O7 P InChI=1S/C25H36N5O7P/c1-1
    6(25(34)35)28-23(32)19(13
    -18-7-4-3-5-8-18)15-38(36
    ,37)17(2)29-22(31)11-10-2
    1(27)24(33)30-12-6-9-20(3
    0)14-26/h3-5,7-8,16-17,19
    -21H,6,9-13,15,27H2,1-2H3
    ,(H,28,32)(H,29,31)(H,34,
    35)(H,36,37)/t16-,17+,19+
    ,20-,21-/m0/s1;
    BNNCRIIZOMKDCO-TYIUSFPZSA-N    		 N#CC2N(C(=O)C(N)CCC(=O)NC(C)P(=O)(O)CC(C
    (=O)NC(C(=O)O)C)Cc1ccccc1)CCC2; C[C@H](N
    C(=O)[C@H](Cc1ccccc1)C[P@](O)(=O)[C@H](C
    )NC(=O)CC[C@H](N)C(=O)N2CCC[C@H]2C#N)C(O
    )=O; C[CH](NC(=O)[CH](Cc1ccccc1)C[P](O)(
    =O)[CH](C)NC(=O)CC[CH](N)C(=O)N2CCC[CH]2
    C#N)C(O)=O; CC(C(=O)O)NC(=O)C(Cc1ccccc1)
    CP(=O)(C(C)NC(=O)CCC(C(=O)N2CCCC2C#N)N)O
    ; C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)C
    [P@](=O)([C@H](C)NC(=O)CC[C@@H](C(=O)N2C
    CCC2C#N)N)O    		 (2S)-2-({(2S)-3-[(R)-[(1R)-1-({(4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxopentanoyl}amino)ethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}amino)propanoic acid
    23126 I21
    ZINC000263620486    		 1 C34 H27 N3 O3 InChI=1S/C34H27N3O3/c1-34
    (36)20-24-9-7-8-23(16-24)
    14-15-31(26-10-3-2-4-11-2
    6)37-32(38)29-18-25(22-40
    -33(34)39)17-28(19-29)30-
    13-6-5-12-27(30)21-35/h2-
    19H,20,22,36H2,1H3/t34-/m
    1/s1;
    GWSQLGYWQZHSHS-UUWRZZSWSA-N    		 CC1(Cc2cccc(c2)C=CC(=NC(=O)c3cc(cc(c3)c4
    ccccc4C#N)COC1=O)c5ccccc5)N; C[C@@]1(N)C
    c2cccc(\C=C/C(=NC(=O)c3cc(COC1=O)cc(c3)c
    4ccccc4C#N)c5ccccc5)c2; C[C@]1(Cc2cccc(c
    2)C=CC(=NC(=O)c3cc(cc(c3)c4ccccc4C#N)COC
    1=O)c5ccccc5)N; N#Cc5ccccc5c3cc4C(=O)N=C
    (c1ccccc1)C=Cc2cccc(c2)CC(N)(C(=O)OCc(c3
    )c4)C; C[C]1(N)Cc2cccc(C=CC(=NC(=O)c3cc(
    COC1=O)cc(c3)c4ccccc4C#N)c5ccccc5)c2    		 2-[(5R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile
    23127 I22
    ZINC000005132038    		 30 C7 H15 O10 P InChI=1S/C7H15O10P/c8-1-3
    (9)5(11)7(13)6(12)4(10)2-
    17-18(14,15)16/h4-8,10-13
    H,1-2H2,(H2,14,15,16)/t4-
    ,5-,6-,7+/m1/s1;
    JDTUMPKOJBQPKX-GBNDHIKLSA-N    		 OCC(=O)[CH](O)[CH](O)[CH](O)[CH](O)CO[P]
    (O)(O)=O; OCC(=O)[C@@H](O)[C@H](O)[C@H](
    O)[C@H](O)CO[P](O)(O)=O; C([C@H]([C@H]([
    C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)(O)O;
    O=P(OCC(O)C(O)C(O)C(O)C(=O)CO)(O)O; C(C(
    C(C(C(C(=O)CO)O)O)O)O)OP(=O)(O)O    		 D-ALTRO-HEPT-2-ULOSE 7-PHOSPHATE;
    7-O-PHOSPHONO-D-ALTRO-HEPT-2-ULOSE;
    SEDOHEPTULOSE 7-PHOSPHATE
    23128 I23
    CHEMBL469792
    ZINC000002647124    		 1 C22 H34 N2 O3 S InChI=1S/C22H34N2O3S/c1-1
    6-14-17(2)21(18(3)15-16)2
    8(26,27)24-12-10-19(11-13
    -24)22(25)23-20-8-6-4-5-7
    -9-20/h14-15,19-20H,4-13H
    2,1-3H3,(H,23,25);
    GTZJATJFRQCZIY-UHFFFAOYSA-N    		 Cc1cc(c(c(c1)C)S(=O)(=O)N2CCC(CC2)C(=O)N
    C3CCCCCC3)C; Cc1cc(C)c(c(C)c1)[S](=O)(=O
    )N2CCC(CC2)C(=O)NC3CCCCCC3; O=S(=O)(c1c(
    cc(cc1C)C)C)N3CCC(C(=O)NC2CCCCCC2)CC3    		 N-cycloheptyl-1-[(2,4,6-trimethylphenyl)sulfonyl]piperidine-4-carboxamide
    23129 I24
    CHEMBL515774
    DB07937
    ZINC000040915626    		 2 C22 H28 F2 N6 O2 InChI=1S/C22H28F2N6O2/c1-
    2-3-11-32-22-27-20(25-7-8
    -29-9-12-31-13-10-29)19-2
    1(28-22)30(15-26-19)14-16
    -17(23)5-4-6-18(16)24/h4-
    6,15H,2-3,7-14H2,1H3,(H,2
    5,27,28);
    UGZWPZWADDDTRN-UHFFFAOYSA-N    		 CCCCOc1nc(NCCN2CCOCC2)c3ncn(Cc4c(F)cccc4
    F)c3n1; CCCCOc1nc(c2c(n1)n(cn2)Cc3c(cccc
    3F)F)NCCN4CCOCC4; Fc1cccc(F)c1Cn4cnc3c4n
    c(OCCCC)nc3NCCN2CCOCC2    		 2-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethyl)-9H-purin-6-amine
    23130 I25
    ZINC000016052579    		 1 C24 H34 N4 O3 InChI=1S/C24H34N4O3/c1-6-
    16-11-18(13-20(12-16)31-1
    5-24(2,3)14-28(4)5)21(23(
    29)30)27-19-9-7-17(8-10-1
    9)22(25)26/h7-13,21,27H,6
    ,14-15H2,1-5H3,(H3,25,26)
    (H,29,30)/t21-/m1/s1;
    VVVFEPKRHINSIE-OAQYLSRUSA-N    		 O=C(O)C(c1cc(OCC(C)(C)CN(C)C)cc(c1)CC)Nc
    2ccc(C(=[N@H])N)cc2; [H]N=C(c1ccc(cc1)NC
    (c2cc(cc(c2)OCC(C)(C)CN(C)C)CC)C(=O)O)N;
    [H]/N=C(/c1ccc(cc1)N[C@H](c2cc(cc(c2)OC
    C(C)(C)CN(C)C)CC)C(=O)O)\N; CCc1cc(OCC(C
    )(C)CN(C)C)cc(c1)[CH](Nc2ccc(cc2)C(N)=N)
    C(O)=O; CCc1cc(OCC(C)(C)CN(C)C)cc(c1)[C@
    @H](Nc2ccc(cc2)C(N)=N)C(O)=O    		 (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){3-[3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPOXY]-5-ETHYLPHENYL}ACETIC ACID
    23131 I26
    ZINC000016052582    		 1 C24 H33 F N4 O3 InChI=1S/C24H33FN4O3/c1-6
    -15-11-18(20(25)19(12-15)
    32-14-24(2,3)13-29(4)5)21
    (23(30)31)28-17-9-7-16(8-
    10-17)22(26)27/h7-12,21,2
    8H,6,13-14H2,1-5H3,(H3,26
    ,27)(H,30,31)/t21-/m1/s1;
    ZLPZGXNFKLAJEI-OAQYLSRUSA-N    		 CCc1cc(OCC(C)(C)CN(C)C)c(F)c(c1)[C@@H](N
    c2ccc(cc2)C(N)=N)C(O)=O; O=C(O)C(c1cc(cc
    (OCC(C)(C)CN(C)C)c1F)CC)Nc2ccc(C(=[N@H])
    N)cc2; CCc1cc(OCC(C)(C)CN(C)C)c(F)c(c1)[
    CH](Nc2ccc(cc2)C(N)=N)C(O)=O; [H]/N=C(/c
    1ccc(cc1)N[C@H](c2cc(cc(c2F)OCC(C)(C)CN(
    C)C)CC)C(=O)O)\N; [H]N=C(c1ccc(cc1)NC(c2
    cc(cc(c2F)OCC(C)(C)CN(C)C)CC)C(=O)O)N    		 (2R)-[(4-CARBAMIMIDOYLPHENYL)AMINO]{3-[3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPOXY]-5-ETHYL-2-FLUOROPHENYL}ETHANOIC ACID
    23132 I27 1 C24 H25 Cl2 N O4 InChI=1S/C24H25Cl2NO4/c1-
    31-23(30)21(28)14-22(29)2
    4(15-17-5-7-19(25)8-6-17)
    9-11-27(12-10-24)16-18-3-
    2-4-20(26)13-18/h2-8,13-1
    4,28H,9-12,15-16H2,1H3/b2
    1-14-;
    GMZJWPXYPZTVQT-STZFKDTASA-N    		 COC(=O)/C(=C/C(=O)C1(CCN(CC1)Cc2cccc(c2)
    Cl)Cc3ccc(cc3)Cl)/O; COC(=O)C(O)=CC(=O)C
    1(CCN(CC1)Cc2cccc(Cl)c2)Cc3ccc(Cl)cc3; C
    OC(=O)C(=CC(=O)C1(CCN(CC1)Cc2cccc(c2)Cl)
    Cc3ccc(cc3)Cl)O; COC(=O)/C(O)=C/C(=O)C1(
    CCN(CC1)Cc2cccc(Cl)c2)Cc3ccc(Cl)cc3    		 methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate
    23133 I28
    CHEMBL4063356
    ZINC000002667117    		 2 C24 H27 N O4 InChI=1S/C24H27NO4/c1-3-2
    8-24(27)22-21-18(15-25-13
    -11-16(2)12-14-25)19(26)9
    -10-20(21)29-23(22)17-7-5
    -4-6-8-17/h4-10,16,26H,3,
    11-15H2,1-2H3;
    YDARBKORYFGQMH-UHFFFAOYSA-N    		 CCOC(=O)c1c(oc2ccc(O)c(CN3CCC(C)CC3)c12)
    c4ccccc4; O=C(OCC)c1c3c(c(O)ccc3oc1c2ccc
    cc2)CN4CCC(C)CC4; CCOC(=O)c1c2c(ccc(c2CN
    3CCC(CC3)C)O)oc1c4ccccc4    		 ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate
    23134 I29
    CHEMBL2407613
    ZINC000096916553    		 1 C27 H34 Cl2 N4 O3 S InChI=1S/C27H34Cl2N4O3S/c
    1-20-30-26(2,21-6-10-23(2
    8)11-7-21)27(3,22-8-12-24
    (29)13-9-22)33(20)25(34)3
    2-17-15-31(16-18-32)14-5-
    19-37(4,35)36/h6-13H,5,14
    -19H2,1-4H3/t26-,27+/m0/s
    1;
    MCLBNCWBALNIBY-RRPNLBNLSA-N    		 CC1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=
    O)N3CCN(CCC[S](C)(=O)=O)CC3)c4ccc(Cl)cc4
    ; CC1=N[C@@]([C@@](N1C(=O)N2CCN(CC2)CCCS
    (=O)(=O)C)(C)c3ccc(cc3)Cl)(C)c4ccc(cc4)C
    l; CC1=N[C](C)(c2ccc(Cl)cc2)[C](C)(N1C(=
    O)N3CCN(CCC[S](C)(=O)=O)CC3)c4ccc(Cl)cc4
    ; O=C(N1CCN(CCCS(=O)(=O)C)CC1)N4C(=NC(c2
    ccc(Cl)cc2)(C4(c3ccc(Cl)cc3)C)C)C; CC1=N
    C(C(N1C(=O)N2CCN(CC2)CCCS(=O)(=O)C)(C)c3
    ccc(cc3)Cl)(C)c4ccc(cc4)Cl    		 [(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone
    23135 I2A 2 C62 H88 Co N13 O15 P InChI=1S/C62H88N13O14P.Co
    .H2O/c1-29-20-39-40(21-30
    (29)2)75(28-70-39)57-52(8
    4)53(41(27-76)87-57)89-90
    (85,86)88-31(3)26-69-49(8
    3)18-19-59(8)37(22-46(66)
    80)56-62(11)61(10,25-48(6
    8)82)36(14-17-45(65)79)51
    (74-62)33(5)55-60(9,24-47
    (67)81)34(12-15-43(63)77)
    38(71-55)23-42-58(6,7)35(
    13-16-44(64)78)50(72-42)3
    2(4)54(59)73-56;;/h12,15,
    20-21,23,28,31,34-37,41,5
    2-53,56-57,76,84H,13-14,1
    6-19,22,24-27H2,1-11H3,(H
    15,63,64,65,66,67,68,69,7
    1,72,73,74,77,78,79,80,81
    ,82,83,85,86);;1H2/q;+2;/
    p-2/b15-12+;;/t31-,34-,35
    -,36-,37+,41-,52-,53-,56-
    ,57+,59-,60+,61+,62+;;/m1
    ../s1;
    SBWCGMJXGBIRKS-WOMLWXGFSA-L    		 Cc1cc2c(cc1C)N3C=[N]2[Co]456(N7C8C(C(C7=
    C(C9=[N]4C(=CC1=[N]5C(=C(C2=[N]6C8(C(C2C
    CC(=O)N)(C)CC(=O)N)C)C)C(C1C=CC(=O)N)(C)
    CC(=O)N)C(C9CCC(=O)N)(C)C)C)(CCC(=O)NCC(
    OP(=O)(OC1C(OC3C1O)CO)O)C)C)CC(=O)N)O; C
    [CH]1CNC(=O)CC[C]2(C)[CH](CC(N)=O)[CH]3[
    N]4[Co]|5|6(O)(|n7cn([CH]8O[CH](CO)[CH](
    O[P](O)(=O)O1)[CH]8O)c9cc(C)c(C)cc79)|N%
    10=C(C=C%11N|5=C([CH](CCC(N)=O)C%11(C)C)
    C(=C24)C)[CH](C=CC(N)=O)[C](C)(CC(N)=O)C
    %10=C(C)C%12=N|6[C]3(C)[C](C)(CC(N)=O)[C
    H]%12CCC(N)=O; C[C@@H]1CNC(=O)CC[C@]2(C)
    [C@@H](CC(N)=O)[C@H]3[N@@]4[Co]|5|6(O)(|
    n7cn([C@H]8O[C@H](CO)[C@@H](O[P](O)(=O)O
    1)[C@H]8O)c9cc(C)c(C)cc79)|N%10=C(C=C%11
    N|5=C([C@@H](CCC(N)=O)C%11(C)C)C(=C24)C)
    [C@@H](\C=C\C(N)=O)[C@](C)(CC(N)=O)C%10=
    C(C)C%12=N|6[C@]3(C)[C@@](C)(CC(N)=O)[C@
    @H]%12CCC(N)=O; Cc1cc2c(cc1C)N3C=[N]2[Co
    ]456(N7[C@@H]8[C@@H]([C@](C7=C(C9=[N]4C(
    =CC1=[N]5C(=C(C2=[N]6[C@@]8([C@@]([C@@H]
    2CCC(=O)N)(C)CC(=O)N)C)C)[C@@]([C@@H]1/C
    =C/C(=O)N)(C)CC(=O)N)C([C@@H]9CCC(=O)N)(
    C)C)C)(CCC(=O)NC[C@H](OP(=O)(O[C@@H]1[C@
    H](O[C@H]3[C@@H]1O)CO)O)C)C)CC(=O)N)O    		 Hydroxocobalamin
    23136 I2B 2 C15 H12 Cl N O2 InChI=1S/C15H12ClNO2/c16-
    15-8-13(19)5-6-14(15)11(9
    -17)7-10-1-3-12(18)4-2-10
    /h1-6,8,11,18-19H,7H2/t11
    -/m1/s1;
    PQFVBUHUFFSLPG-LLVKDONJSA-N    		 c1cc(ccc1CC(C#N)c2ccc(cc2Cl)O)O; Oc1ccc(
    C[C@H](C#N)c2ccc(O)cc2Cl)cc1; Oc1ccc(C[C
    H](C#N)c2ccc(O)cc2Cl)cc1; c1cc(ccc1C[C@H
    ](C#N)c2ccc(cc2Cl)O)O    		 (2~{S})-2-(2-chloranyl-4-oxidanyl-phenyl)-3-(4-hydroxyphenyl)propanenitrile
    23137 I2C
    ZINC000058660800    		 3 C19 H23 N6 O10 P InChI=1S/C19H23N6O10P/c1-
    7-9(3-4-26)22-16(29)8(2)1
    4(7)35-36(31,32)33-5-10-1
    2(27)13(28)18(34-10)25-6-
    21-11-15(25)23-19(20)24-1
    7(11)30/h4,6,10,12-13,18,
    27-28H,3,5H2,1-2H3,(H,22,
    29)(H,31,32)(H3,20,23,24,
    30)/t10-,12-,13-,18-/m1/s
    1;
    FVDPDULUWMBTHF-IPKTUIKJSA-N    		 Cc1c(O)nc(CC=O)c(C)c1O[P](O)(=O)OC[CH]2O
    [CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N
    ; Cc1c(O)nc(CC=O)c(C)c1O[P@](O)(=O)OC[C@
    H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC
    (=Nc34)N; Cc1c(nc(c(c1OP(=O)(O)OCC2C(C(C
    (O2)n3cnc4c3N=C(NC4=O)N)O)O)C)O)CC=O; Cc
    1c(nc(c(c1O[P@@](=O)(O)OC[C@@H]2[C@H]([C
    @H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O)C)
    O)CC=O; O=CCc4nc(O)c(c(OP(=O)(O)OCC3OC(n
    2cnc1c2N=C(N)NC1=O)C(O)C3O)c4C)C    		 5'-O-[(S)-hydroxy{[2-hydroxy-3,5-dimethyl-6-(2-oxoethyl)pyridin-4-yl]oxy}phosphoryl]guanosine
    23138 I2D
    CHEMBL5077756    		 1 C23 H19 Cl N4 O InChI=1S/C23H19ClN4O/c24-
    21-5-1-3-18(11-21)16-28(2
    3(29)12-17-4-2-10-25-13-1
    7)22-8-6-19(7-9-22)20-14-
    26-27-15-20/h1-11,13-15H,
    12,16H2,(H,26,27);
    LLFIKGDQQRLTFJ-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)CN(c2ccc(cc2)c3c[nH]nc3)C(
    =O)Cc4cccnc4; Clc1cccc(CN(C(=O)Cc2cccnc2
    )c3ccc(cc3)c4c[nH]nc4)c1; Clc1cccc(c1)CN
    (c1ccc(cc1)c1c[NH]nc1)C(=O)Cc1cccnc1    		 N-[(3-chlorophenyl)methyl]-N-[4-(1H-pyrazol-4-yl)phenyl]-2-(pyridin-3-yl)acetamide
    23139 I2E
    ZINC000000031306    		 6 C10 H10 O4 InChI=1S/C10H10O4/c11-10(
    12)4-2-7-1-3-8-9(5-7)14-6
    -13-8/h1,3,5H,2,4,6H2,(H,
    11,12);
    UIYJGLLTSVRSBM-UHFFFAOYSA-N    		 OC(=O)CCc1ccc2OCOc2c1; c1cc2c(cc1CCC(=O)
    O)OCO2; O=C(O)CCc1ccc2OCOc2c1    		 3-(1,3-benzodioxol-5-yl)propanoic acid
    23140 I2F 0 C12 H26 N2 O5 InChI=1S/C12H26N2O5/c1-8(
    11(17)6-9(16)7-15)14-5-3-
    2-4-10(13)12(18)19/h9-12,
    15-19H,2-7,13H2,1H3/b14-8
    +/t9-,10-,11+/m0/s1;
    NOGRJEXZOQDSRE-WDLDIGNLSA-N    		 CC(=NCCCCC(C(O)O)N)C(CC(CO)O)O; C/C(=N\C
    CCC[C@@H](C(O)O)N)/[C@@H](C[C@@H](CO)O)O
    ; CC(=NCCCC[CH](N)C(O)O)[CH](O)C[CH](O)C
    O; CC(=NCCCC[C@H](N)C(O)O)[C@H](O)C[C@H]
    (O)CO    		 (2~{S},4~{R},5~{E})-5-[(5~{S})-5-azanyl-6-oxidanyl-hexyl]iminohexane-1,2,4-triol
    23141 I2G
    CHEMBL4454078    		 3 C12 H20 O2 InChI=1S/C12H20O2/c1-4-5-
    6-10(2)9-11(3)7-8-12(13)1
    4/h7-10H,4-6H2,1-3H3,(H,1
    3,14)/b8-7+,11-9+/t10-/m0
    /s1;
    DZXNZBWYVLLUAX-IVONAZQTSA-N    		 CCCC[CH](C)C=C(C)C=CC(O)=O; CCCC[C@H](C)
    /C=C(\C)/C=C/C(=O)O; CCCCC(C)C=C(C)C=CC(
    =O)O; CCCC[C@H](C)\C=C(C)\C=C\C(O)=O    		 (2~{E},4~{E},6~{S})-4,6-dimethyldeca-2,4-dienoic acid
    23142 I2H
    CHEMBL1673303
    DB07938
    ZINC000001486728    		 1 C19 H22 N4 O3 InChI=1S/C19H22N4O3/c1-24
    -15-8-11(7-12-9-22-19(21)
    23-18(12)20)13-5-6-14(10-
    3-4-10)26-16(13)17(15)25-
    2/h5-6,8-10,14H,3-4,7H2,1
    -2H3,(H4,20,21,22,23)/t14
    -/m1/s1;
    HWJPWWYTGBZDEG-CQSZACIVSA-N    		 COc1cc(Cc2cnc(N)nc2N)c3C=C[CH](Oc3c1OC)C
    4CC4; n1cc(c(nc1N)N)Cc3cc(OC)c(OC)c2OC(C
    =Cc23)C4CC4; COc1cc(c2c(c1OC)OC(C=C2)C3C
    C3)Cc4cnc(nc4N)N; COc1cc(c2c(c1OC)O[C@H]
    (C=C2)C3CC3)Cc4cnc(nc4N)N; COc1cc(Cc2cnc
    (N)nc2N)c3C=C[C@@H](Oc3c1OC)C4CC4    		 5-{[(2S)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine
    23143 I2I
    CHEMBL1201225
    DB05382    		 4 I2 InChI=1S/I2/c1-2;
    PNDPGZBMCMUPRI-UHFFFAOYSA-N    		 II molecular iodine
    23144 I2J
    CHEMBL3183757
    ZINC000001760798    		 0 C4 H11 N O2 InChI=1S/C4H11NO2/c5-1-3-
    7-4-2-6/h6H,1-5H2;
    GIAFURWZWWWBQT-UHFFFAOYSA-N    		 C(COCCO)N; NCCOCCO 2-(2-aminoethoxy)ethan-1-ol
    23145 I2K 2 C23 H39 N O19 InChI=1S/C23H39NO19/c1-7(
    29)24-13-8(30)2-23(22(38)
    39,42-19(13)15(35)10(32)4
    -26)43-20-16(36)12(6-28)4
    0-21(17(20)37)41-18(11(33
    )5-27)14(34)9(31)3-25/h3,
    8-21,26-28,30-37H,2,4-6H2
    ,1H3,(H,24,29)(H,38,39)/t
    8-,9-,10+,11+,12+,13-,14+
    ,15+,16-,17+,18+,19-,20-,
    21-,23-/m0/s1;
    OIZGSVFYNBZVIK-KYPQSLRHSA-N    		 CC(=O)N[C@H]1[C@H](C[C@@](O[C@@H]1[C@@H]
    ([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H
    ](O[C@H]([C@@H]2O)O[C@H]([C@@H](CO)O)[C@
    @H]([C@H](C=O)O)O)CO)O)O; CC(=O)N[C@H]1[
    C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO
    )O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H
    ](O)C=O)[C@@H]2O)(O[C@@H]1[C@H](O)[C@H](
    O)CO)C(O)=O; CC(=O)NC1C(CC(OC1C(C(CO)O)O
    )(C(=O)O)OC2C(C(OC(C2O)OC(C(CO)O)C(C(C=O
    )O)O)CO)O)O; CC(=O)N[CH]1[CH](O)C[C](O[C
    H]2[CH](O)[CH](CO)O[CH](O[CH]([CH](O)CO)
    [CH](O)[CH](O)C=O)[CH]2O)(O[CH]1[CH](O)[
    CH](O)CO)C(O)=O    		 3-sialyllactose
    23146 I2L
    CHEMBL4436134    		 2 C21 H17 F3 O5 InChI=1S/C21H17F3O5/c1-11
    -15-6-7-17(12(2)19(15)29-
    20(27)16(11)9-18(25)26)28
    -10-13-4-3-5-14(8-13)21(2
    2,23)24/h3-8H,9-10H2,1-2H
    3,(H,25,26);
    NSSHMSRIOYOKOP-UHFFFAOYSA-N    		 Cc1c(ccc2c1OC(=O)C(=C2C)CC(=O)O)OCc3cccc
    (c3)C(F)(F)F; CC1=C(CC(O)=O)C(=O)Oc2c(C)
    c(OCc3cccc(c3)C(F)(F)F)ccc12    		 2-[4,8-dimethyl-2-oxidanylidene-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]ethanoic acid
    23147 I2M
    ZINC000014967114    		 2 C7 H15 N O2 InChI=1S/C7H15NO2/c1-4-7(
    2,3)5(8)6(9)10/h5H,4,8H2,
    1-3H3,(H,9,10)/t5-/m1/s1;
    AQIFZAKDNFZWND-RXMQYKEDSA-N    		 CCC(C)(C)[C@@H](C(=O)O)N; O=C(O)C(N)C(C)
    (CC)C; CCC(C)(C)C(C(=O)O)N; CCC(C)(C)[CH
    ](N)C(O)=O; CCC(C)(C)[C@H](N)C(O)=O    		 3-methyl-L-alloisoleucine;
    beta-methylisoleucine
    23148 I2N 1 C27 H20 Cl F N4 O InChI=1S/C27H20ClFN4O/c28
    -22-9-18(10-23(29)12-22)1
    6-33(24-7-5-19(6-8-24)26-
    15-31-17-32-26)27(34)11-2
    1-14-30-13-20-3-1-2-4-25(
    20)21/h1-10,12-15,17H,11,
    16H2,(H,31,32);
    HMZYKUVJCFLOFI-UHFFFAOYSA-N    		 Fc1cc(cc(Cl)c1)CN(c1ccc(cc1)c1c[NH]cn1)C
    (=O)Cc1cncc2ccccc21; c1ccc2c(c1)cncc2CC(
    =O)N(Cc3cc(cc(c3)Cl)F)c4ccc(cc4)c5c[nH]c
    n5; Fc1cc(Cl)cc(CN(C(=O)Cc2cncc3ccccc23)
    c4ccc(cc4)c5c[nH]cn5)c1    		 N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-4-yl)phenyl]-2-(isoquinolin-4-yl)acetamide
    23149 I2O
    CHEMBL1800911
    ZINC000072111207    		 1 C23 H24 N2 O2 InChI=1S/C23H24N2O2/c1-14
    -4-5-16(21(26)24-17-7-8-1
    7)12-18(14)15-6-9-19-20(1
    3-15)25-22(27)23(19)10-2-
    3-11-23/h4-6,9,12-13,17H,
    2-3,7-8,10-11H2,1H3,(H,24
    ,26)(H,25,27);
    WMXJYEDCJIDCNY-UHFFFAOYSA-N    		 Cc1ccc(cc1c2ccc3c(c2)NC(=O)C34CCCC4)C(=O
    )NC5CC5; Cc1ccc(cc1c2ccc3c(NC(=O)C34CCCC
    4)c2)C(=O)NC5CC5; O=C(NC1CC1)c2cc(c(cc2)
    C)c3cc4c(cc3)C5(C(=O)N4)CCCC5    		 N-cyclopropyl-4-methyl-3-(2'-oxo-1',2'-dihydrospiro[cyclopentane-1,3'-indol]-6'-yl)benzamide
    23150 I2P
    DB03956
    ZINC000013541740    		 2 C6 H15 O15 P3 InChI=1S/C6H15O15P3/c7-1-
    2(8)5(20-23(13,14)15)6(21
    -24(16,17)18)3(9)4(1)19-2
    2(10,11)12/h1-9H,(H2,10,1
    1,12)(H2,13,14,15)(H2,16,
    17,18)/t1-,2-,3-,4-,5+,6+
    /m0/s1;
    MMWCIQZXVOZEGG-LKPKBOIGSA-N    		 O=P(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1OP(=O)
    (O)O)(O)O; C1(C(C(C(C(C1OP(=O)(O)O)O)OP(
    =O)(O)O)OP(=O)(O)O)O)O; O[CH]1[CH](O)[CH
    ](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O)
    [CH]1O[P](O)(O)=O; [C@@H]1([C@@H]([C@H](
    [C@@H]([C@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O
    )O)OP(=O)(O)O)O)O; O[C@H]1[C@H](O)[C@@H]
    (O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](
    O)[C@H]1O[P](O)(O)=O    		 D-MYO-INOSITOL-2,4,5-TRIPHOSPHATE;
    D-MYO-INOSITOL-2,4,5-TRISPHOSPHATE
    23151 I2Q
    CHEMBL2030010
    ZINC000084652190    		 1 C24 H18 F3 N O2 InChI=1S/C24H18F3NO2/c1-1
    5-22(28-21-5-3-2-4-20(21)
    23(15)29)18-10-6-16(7-11-
    18)14-17-8-12-19(13-9-17)
    30-24(25,26)27/h2-13H,14H
    2,1H3,(H,28,29);
    AYYGEPUZBKGCLO-UHFFFAOYSA-N    		 CC1=C(Nc2ccccc2C1=O)c3ccc(Cc4ccc(OC(F)(F
    )F)cc4)cc3; CC1=C(Nc2ccccc2C1=O)c3ccc(cc
    3)Cc4ccc(cc4)OC(F)(F)F    		 3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one;
    3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
    23152 I2R
    CHEMBL4303684
    ZINC000033953893    		 2 C18 H12 N2 O2 InChI=1S/C18H12N2O2/c19-1
    1-13(18(21)22)10-14-12-20
    (15-6-2-1-3-7-15)17-9-5-4
    -8-16(14)17/h1-10,12H,(H,
    21,22)/b13-10+;
    BIZNHCWFGNKBBZ-JLHYYAGUSA-N    		 c1ccc(cc1)n2cc(c3c2cccc3)/C=C(\C#N)/C(=O
    )O; OC(=O)C(=Cc1cn(c2ccccc2)c3ccccc13)C#
    N; c1ccc(cc1)n2cc(c3c2cccc3)C=C(C#N)C(=O
    )O; OC(=O)\C(=C\c1cn(c2ccccc2)c3ccccc13)
    C#N    		 (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid;
    UK-5099
    23153 I2S 0 C24 H20 Cl N3 O3 S InChI=1S/C24H20ClN3O3S/c1
    -15-2-8-19(9-3-15)32(30,3
    1)28-14-17-10-11-26-20-12
    -21(24(29)23(28)22(17)20)
    27-13-16-4-6-18(25)7-5-16
    /h2-9,12,14,26H,10-11,13H
    2,1H3/b27-21-;
    YHPTUFIYXZJEEX-MEFGMAGPSA-N    		 Cc1ccc(cc1)S(=O)(=O)n1cc2CCNC3=C\C(=N\Cc
    4ccc(Cl)cc4)C(=O)c1c32; Cc1ccc(cc1)S(=O)
    (=O)n2cc3c4c2C(=O)C(=NCc5ccc(cc5)Cl)C=C4
    NCC3; Cc1ccc(cc1)S(=O)(=O)n2cc3c4c2C(=O)
    /C(=N\Cc5ccc(cc5)Cl)/C=C4NCC3; Cc1ccc(cc
    1)[S](=O)(=O)n2cc3CCNC4=CC(=NCc5ccc(Cl)c
    c5)C(=O)c2c34    		 (7Z)-7-{[(4-chlorophenyl)methyl]imino}-1-(4-methylbenzene-1-sulfonyl)-3,4,5,7-tetrahydropyrrolo[4,3,2-de]quinolin-8(1H)-one
    23154 I2T 0 C14 H22 N3 O11 P InChI=1S/C14H22N3O11P/c1-
    16-4-6(12(20)17(14(16)23)
    3-2-7(15)13(21)22)11-10(1
    9)9(18)8(28-11)5-27-29(24
    ,25)26/h4,7-11,18-19H,2-3
    ,5,15H2,1H3,(H,21,22)(H2,
    24,25,26)/t7-,8+,9+,10+,1
    1-/m0/s1;
    BVRIEBGMUPJSJF-LXUNUROVSA-N    		 CN1C=C([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H
    ](O)[C@H]2O)C(=O)N(CC[C@H](N)C(O)=O)C1=O
    ; CN1C=C([CH]2O[CH](CO[P](O)(O)=O)[CH](O
    )[CH]2O)C(=O)N(CC[CH](N)C(O)=O)C1=O; CN1
    C=C(C(=O)N(C1=O)CCC(C(=O)O)N)C2C(C(C(O2)
    COP(=O)(O)O)O)O; CN1C=C(C(=O)N(C1=O)CC[C
    @@H](C(=O)O)N)[C@H]2[C@@H]([C@@H]([C@H](
    O2)COP(=O)(O)O)O)O    		 (2~{S})-2-azanyl-4-[5-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-3-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]butanoic acid
    23155 I2U
    CHEMBL1097558    		 2 C14 H9 Cl N2 O3 S InChI=1S/C14H9ClN2O3S/c15
    -7-3-4-9-8(6-7)11(13(19)1
    7(9)14(16)20)12(18)10-2-1
    -5-21-10/h1-6,19H,(H2,16,
    20);
    IZSFDUMVCVVWKW-UHFFFAOYSA-N    		 c1cc(sc1)C(=O)c2c3cc(ccc3n(c2O)C(=O)N)Cl
    ; NC(=O)n1c(O)c(C(=O)c2sccc2)c3cc(Cl)ccc
    13    		 5-chloranyl-2-oxidanyl-3-thiophen-2-ylcarbonyl-indole-1-carboxamide;
    tenidap
    23156 I2V 1 C7 H12 F N O2 InChI=1S/C7H12FNO2/c8-3-5
    -1-4(7(10)11)2-6(5)9/h4-6
    H,1-3,9H2,(H,10,11)/t4-,5
    +,6-/m0/s1;
    ZROKQRHEXPQFAI-JKUQZMGJSA-N    		 C1[C@@H](C[C@@H]([C@H]1CF)N)C(=O)O; FCC1
    CC(CC1N)C(=O)O; N[CH]1C[CH](C[CH]1CF)C(O
    )=O; C1C(CC(C1CF)N)C(=O)O; N[C@H]1C[C@H]
    (C[C@@H]1CF)C(O)=O    		 (1S,3S,4S)-3-amino-4-(fluoromethyl)cyclopentane-1-carboxylic acid
    23157 I2W
    ZINC000008154828    		 1 C14 H16 Cl N5 O S InChI=1S/C14H16ClN5OS/c15
    -11-2-1-3-12(8-11)19-4-6-
    20(7-5-19)13(21)9-22-14-1
    6-10-17-18-14/h1-3,8,10H,
    4-7,9H2,(H,16,17,18);
    RMTODJAENUIFJI-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)N2CCN(CC2)C(=O)CSc3nc[nH]n
    3; Clc1cccc(c1)N2CCN(CC2)C(=O)CSc3n[nH]c
    n3    		 2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one
    23158 I2X 2 C5 H4 F2 N2 O InChI=1S/C5H4F2N2O/c6-5(7
    )3-1-4(10)9-2-8-3/h1-2,5H
    ,(H,8,9,10);
    CRXWFHCGXRAVCL-UHFFFAOYSA-N    		 Oc1cc(ncn1)C(F)F; c1c(ncnc1O)C(F)F 6-(difluoromethyl)pyrimidin-4-ol;
    ISOTHIAZOLIDANONE ANALOGUE
    23159 I2Z 1 C12 H16 N4 O2 InChI=1S/C12H16N4O2/c1-14
    -9-10(13)16(12(18)15-11(9
    )17)7-8-5-3-2-4-6-8/h2-6,
    9-10,14H,7,13H2,1H3,(H,15
    ,17,18)/t9-,10+/m1/s1;
    ROGMXQYZAWKCLY-ZJUUUORDSA-N    		 CNC1C(N(C(=O)NC1=O)Cc2ccccc2)N; CN[C@@H]
    1C(N(C(=O)NC1=O)Cc2ccccc2)N; CN[CH]1[CH]
    (N)N(Cc2ccccc2)C(=O)NC1=O; CN[C@@H]1[C@@
    H](N)N(Cc2ccccc2)C(=O)NC1=O    		 6-amino-1-benzyl-5-(methylamino)pyrimidine-2,4(1H,3H)-dione
    23160 I30
    CHEMBL2206164
    ZINC000095101421    		 4 C16 H13 Br N4 O2 InChI=1S/C16H13BrN4O2/c1-
    9(15-18-12-4-2-3-5-13(12)
    19-15)20-21-16(23)11-8-10
    (17)6-7-14(11)22/h2-8,22H
    ,1H3,(H,18,19)(H,21,23)/b
    20-9+;
    QYPYMNJXDLGLRD-AWQFTUOYSA-N    		 C/C(=N\NC(=O)c1cc(ccc1O)Br)/c2[nH]c3cccc
    c3n2; CC(=NNC(=O)c1cc(ccc1O)Br)c2[nH]c3c
    cccc3n2; CC(=NNC(=O)c1cc(Br)ccc1O)c2[nH]
    c3ccccc3n2; Brc1cc(c(O)cc1)C(=O)N\N=C(\c
    3nc2ccccc2n3)C; C\C(=N/NC(=O)c1cc(Br)ccc
    1O)c2[nH]c3ccccc3n2    		 N'-[(1E)-1-(1H-benzimidazol-2-yl)ethylidene]-5-bromo-2-hydroxybenzohydrazide
    23161 I31
    CHEMBL2407612
    ZINC000085221436    		 1 C29 H32 Cl2 N2 O InChI=1S/C29H32Cl2N2O/c1-
    7-34-25-18-21(27(2,3)4)12
    -17-24(25)26-32-28(5,19-8
    -13-22(30)14-9-19)29(6,33
    -26)20-10-15-23(31)16-11-
    20/h8-18H,7H2,1-6H3,(H,32
    ,33)/t28-,29+;
    OOVOROVEJRZNDO-ISILISOKSA-N    		 CCOc1cc(ccc1C2=NC(C(N2)(C)c3ccc(cc3)Cl)(
    C)c4ccc(cc4)Cl)C(C)(C)C; CCOc1cc(ccc1C2=
    N[C](C)(c3ccc(Cl)cc3)[C](C)(N2)c4ccc(Cl)
    cc4)C(C)(C)C; CCOc1cc(ccc1C2=N[C@@](C)(c
    3ccc(Cl)cc3)[C@](C)(N2)c4ccc(Cl)cc4)C(C)
    (C)C; Clc1ccc(cc1)C4(N=C(c2ccc(cc2OCC)C(
    C)(C)C)NC4(c3ccc(Cl)cc3)C)C; CCOc1cc(ccc
    1C2=N[C@@]([C@@](N2)(C)c3ccc(cc3)Cl)(C)c
    4ccc(cc4)Cl)C(C)(C)C    		 (4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole
    23162 I32 2 C16 H20 I N3 O2 InChI=1S/C16H20IN3O2/c1-1
    6(2,3)19-8-10(21)9-22-13-
    6-4-5-11-14(13)15(17)12(7
    -18)20-11/h4-6,10,19-21H,
    8-9H2,1-3H3/t10-/m0/s1;
    JBLUMBNIBNHRSO-JTQLQIEISA-N    		 CC(C)(C)NC[CH](O)COc1cccc2[nH]c(C#N)c(I)
    c12; CC(C)(C)NCC(COc1cccc2c1c(c([nH]2)C#
    N)I)O; CC(C)(C)NC[C@@H](COc1cccc2c1c(c([
    nH]2)C#N)I)O; CC(C)(C)NC[C@H](O)COc1cccc
    2[nH]c(C#N)c(I)c12; Ic2c1c(cccc1OCC(O)CN
    C(C)(C)C)nc2C#N    		 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3-iodo-1H-indole-2-carbonitrile;
    IODOCYANOPINDOLOL
    23163 I33
    CHEMBL2151572
    DB11726
    ZINC000095579362    		 20 C16 H17 Cl N2 O S InChI=1S/C16H17ClN2OS/c17
    -12-3-1-2-11-8-14(21-15(1
    1)12)16(20)18-13-9-19-6-4
    -10(13)5-7-19/h1-3,8,10,1
    3H,4-7,9H2,(H,18,20)/t13-
    /m0/s1;
    SSRDSYXGYPJKRR-ZDUSSCGKSA-N    		 c1cc2cc(sc2c(c1)Cl)C(=O)NC3CN4CCC3CC4; c
    1cc2cc(sc2c(c1)Cl)C(=O)N[C@H]3CN4CCC3CC4
    ; Clc1cccc2cc(sc12)C(=O)N[CH]3CN4CCC3CC4
    ; Clc1cccc2cc(sc12)C(=O)N[C@H]3CN4CCC3CC
    4    		 7-chloro-N-(quinuclidin-3-yl)benzo[b]thiophene-2-carboxamide
    23164 I34
    CHEMBL257591
    ZINC000001753799    		 50 C13 H14 Cl N3 O4 InChI=1S/C13H14ClN3O4/c1-
    7-4-12(17-21-7)16-13(18)1
    5-9-5-8(14)10(19-2)6-11(9
    )20-3/h4-6H,1-3H3,(H2,15,
    16,17,18);
    CEIIEALEIHQDBX-UHFFFAOYSA-N    		 Cc1cc(no1)NC(=O)Nc2cc(c(cc2OC)OC)Cl; COc
    1cc(OC)c(NC(=O)Nc2cc(C)on2)cc1Cl    		 N-(5-Chloro-2,4-dimethoxyphenyl)-N'-(5-methyl-3-isoxazolyl)-urea
    23165 I35 3 C17 H33 O19 P3 InChI=1S/C17H33O19P3/c1-3
    -5-10(18)31-7-9(33-11(19)
    6-4-2)8-32-39(29,30)36-17
    -13(21)15(34-37(23,24)25)
    12(20)16(14(17)22)35-38(2
    6,27)28/h9,12-17,20-22H,3
    -8H2,1-2H3,(H,29,30)(H2,2
    3,24,25)(H2,26,27,28)/t9-
    ,12-,13-,14-,15-,16+,17-/
    m1/s1;
    JZVATYABZFUIAK-FBVWBLDGSA-N    		 CCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)
    [CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)
    =O)[CH]1O)OC(=O)CCC; CCCC(=O)OCC(COP(=O)
    (O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)
    O)O)OC(=O)CCC; CCCC(=O)OC[C@H](COP(=O)(O
    )OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(
    O)O)O)OP(=O)(O)O)O)OC(=O)CCC; CCCC(=O)OC
    [C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](
    O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O
    )[C@H]1O)OC(=O)CCC    		 [(2~{R})-2-butanoyloxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,4,6-tris(oxidanyl)-3,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] butanoate
    23166 I36 1 C15 H28 N6 O6 InChI=1S/C15H28N6O6/c1-7(
    15(26)27)20-14(25)10(4-2-
    3-8(16)12(18)23)21-11(22)
    6-5-9(17)13(19)24/h7-10H,
    2-6,16-17H2,1H3,(H2,18,23
    )(H2,19,24)(H,20,25)(H,21
    ,22)(H,26,27)/t7-,8-,9-,1
    0+/m1/s1;
    CJJCRMCFCZMAJA-KYXWUPHJSA-N    		 CC(C(=O)O)NC(=O)C(CCCC(C(=O)N)N)NC(=O)CC
    C(C(=O)N)N; C[CH](NC(=O)[CH](CCC[CH](N)C
    (N)=O)NC(=O)CC[CH](N)C(N)=O)C(O)=O; C[C@
    H](C(=O)O)NC(=O)[C@H](CCC[C@H](C(=O)N)N)
    NC(=O)CC[C@H](C(=O)N)N; C[C@@H](NC(=O)[C
    @H](CCC[C@@H](N)C(N)=O)NC(=O)CC[C@@H](N)
    C(N)=O)C(O)=O    		 (2~{R})-2-[[(2~{S},6~{R})-6,7-bis(azanyl)-2-[[(4~{R})-4,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-7-oxidanylidene-heptanoyl]amino]propanoic acid
    23167 I37
    CHEMBL3605413
    ZINC000263620788    		 1 C16 H19 F N4 O2 InChI=1S/C16H19FN4O2/c17-
    12-10-11(4-5-13(12)19)14(
    22)21-16(6-2-1-3-7-16)15(
    23)20-9-8-18/h4-5,10H,1-3
    ,6-7,9,19H2,(H,20,23)(H,2
    1,22);
    NEJGUCSKQVFSJQ-UHFFFAOYSA-N    		 O=C(NC1(C(=O)NCC#N)CCCCC1)c2ccc(N)c(F)c2
    ; c1cc(c(cc1C(=O)NC2(CCCCC2)C(=O)NCC#N)F
    )N; Nc1ccc(cc1F)C(=O)NC2(CCCCC2)C(=O)NCC
    #N    		 4-amino-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-3-fluorobenzamide
    23168 I38
    DB07939    		 1 C6 H11 N O3 S InChI=1S/C6H11NO3S/c1-4(6
    (9)10)7-5(8)2-3-11/h4,11H
    ,2-3H2,1H3,(H,7,8)(H,9,10
    )/t4-/m1/s1;
    JIAFOCJABIEPNM-SCSAIBSYSA-N    		 C[C@H](C(=O)O)NC(=O)CCS; O=C(NC(C(=O)O)C
    )CCS; CC(C(=O)O)NC(=O)CCS; C[CH](NC(=O)C
    CS)C(O)=O; C[C@@H](NC(=O)CCS)C(O)=O    		 N-(3-MERCAPTOPROPANOYL)-D-ALANINE
    23169 I39
    CHEMBL551717
    ZINC000039298649    		 1 C19 H14 F2 N2 O2 InChI=1S/C19H14F2N2O2/c1-
    11-4-2-3-5-13(11)18-17(22
    )15(8-9-23(18)25)19(24)14
    -7-6-12(20)10-16(14)21/h2
    -10H,22H2,1H3;
    LTGBWAXSDFOJNJ-UHFFFAOYSA-N    		 Cc1ccccc1c2c(c(cc[n+]2[O-])C(=O)c3ccc(cc
    3F)F)N; Cc1ccccc1c2c(N)c(cc[n+]2[O-])C(=
    O)c3ccc(F)cc3F; Fc1ccc(c(F)c1)C(=O)c3cc[
    n+]([O-])c(c2c(cccc2)C)c3N    		 [3-amino-2-(2-methylphenyl)-1-oxidopyridin-4-yl](2,4-difluorophenyl)methanone
    23170 I3A
    CHEMBL147741
    ZINC000000087959    		 19 C9 H7 N O InChI=1S/C9H7NO/c11-6-7-5
    -10-9-4-2-1-3-8(7)9/h1-6,
    10H;
    OLNJUISKUQQNIM-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c[nH]2)C=O; O=Cc1c[nH]c2ccc
    cc12; O=Cc2c1ccccc1nc2    		 1H-INDOLE-3-CARBALDEHYDE
    23171 I3B 5 C13 H21 N2 O7 P InChI=1S/C13H21N2O7P/c1-9
    -13(18)11(7-14-5-3-2-4-12
    (16)17)10(6-15-9)8-22-23(
    19,20)21/h6,14,18H,2-5,7-
    8H2,1H3,(H,16,17)(H2,19,2
    0,21);
    JXMZQLZPXCDFBY-UHFFFAOYSA-N    		 Oc1c(CNCCCCC(=O)O)c(cnc1C)COP(=O)(O)O; C
    c1c(c(c(cn1)COP(=O)(O)O)CNCCCCC(=O)O)O;
    Cc1ncc(CO[P](O)(O)=O)c(CNCCCCC(O)=O)c1O    		 5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid
    23172 I3C
    ZINC000004806327    		 77 C8 H4 I3 N O4 InChI=1S/C8H4I3NO4/c9-3-1
    (7(13)14)4(10)6(12)5(11)2
    (3)8(15)16/h12H2,(H,13,14
    )(H,15,16);
    JEZJSNULLBSYHV-UHFFFAOYSA-N    		 c1(c(c(c(c(c1I)N)I)C(=O)O)I)C(=O)O; Nc1c
    (I)c(C(O)=O)c(I)c(C(O)=O)c1I; Ic1c(C(=O)
    O)c(I)c(c(I)c1N)C(=O)O    		 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid;
    5-Amino-2,4,6-triiodoisophthalic acid
    23173 I3D 0 C11 H10 F2 N2 O2 InChI=1S/C11H10F2N2O2/c12
    -7-2-6-5(1-9(14)11(16)17)
    4-15-10(6)3-8(7)13/h2-4,9
    ,15H,1,14H2,(H,16,17)/t9-
    /m0/s1;
    XVUFOZDJRWYJQL-VIFPVBQESA-N    		 c1c2c(cc(c1F)F)[nH]cc2C[C@@H](C(=O)O)N;
    N[C@@H](Cc1c[nH]c2cc(F)c(F)cc12)C(O)=O;
    c1c2c(cc(c1F)F)[nH]cc2CC(C(=O)O)N; N[CH]
    (Cc1c[nH]c2cc(F)c(F)cc12)C(O)=O    		 5,6-difluoro-tryptophan;
    (2S)-2-azanyl-3-[5,6-bis(fluoranyl)-1H-indol-3-yl]propanoic acid
    23174 I3E
    ZINC000002556924    		 8 C11 H14 O InChI=1S/C11H14O/c1-3-9-5
    -7-10(8-6-9)11(12)4-2/h5-
    8H,3-4H2,1-2H3;
    VGQRIILEZYZAOE-UHFFFAOYSA-N    		 CCC(=O)c1ccc(CC)cc1; O=C(c1ccc(cc1)CC)CC
    ; CCc1ccc(cc1)C(=O)CC    		 1-(4-ethylphenyl)propan-1-one;
    1-(4-ethylphenyl)prop-2-en-1-one, bound form
    23175 I3H 1 C20 H15 Cl2 N5 O3 InChI=1S/C20H15Cl2N5O3/c2
    1-13-5-4-10(8-14(13)22)6-
    7-27-19-16(25-20(27)30)15
    (17(23)29)24-18(26-19)11-
    2-1-3-12(28)9-11/h1-5,8-9
    ,28H,6-7H2,(H2,23,29)(H,2
    5,30);
    ZOEBAQBSIASRNL-UHFFFAOYSA-N    		 NC(=O)c1nc(nc2N(CCc3ccc(Cl)c(Cl)c3)C(=O)
    Nc12)c4cccc(O)c4; c1cc(cc(c1)O)c2nc(c3c(
    n2)N(C(=O)N3)CCc4ccc(c(c4)Cl)Cl)C(=O)N    		 9-[2-(3,4-dichlorophenyl)ethyl]-2-(3-hydroxyphenyl)-8-oxidanylidene-7~{H}-purine-6-carboxamide
    23176 I3J 1 C10 H9 N O3 InChI=1S/C10H9NO3/c1-11-9
    (10(13)14)6-7-2-4-8(12)5-
    3-7/h2-5,9,12H,6H2,(H,13,
    14)/t9-/m0/s1;
    YAVJAMZLLTZAJX-VIFPVBQESA-N    		 OC(=O)[CH](Cc1ccc(O)cc1)[N+]#[C-]; [C-]#
    [N+][C@@H](Cc1ccc(cc1)O)C(=O)O; OC(=O)[C
    @H](Cc1ccc(O)cc1)[N+]#[C-]; Oc1ccc(CC([N
    +]#[C-])C(=O)O)cc1; [C-]#[N+]C(Cc1ccc(cc
    1)O)C(=O)O    		 (2S)-3-(4-hydroxyphenyl)-2-isocyanopropanoic acid;
    tyrosine isonitrile
    23177 I3K
    CHEMBL3809422
    ZINC000095921315    		 1 C24 H18 Cl N3 O4 InChI=1S/C24H18ClN3O4/c1-
    29-22-12-17-18(13-23(22)3
    0-2)26-10-9-20(17)31-16-7
    -8-21-19(11-16)28-24(32-2
    1)27-15-5-3-14(25)4-6-15/
    h3-13H,1-2H3,(H,27,28);
    ZCCVUGDQCAGCAA-UHFFFAOYSA-N    		 COc1cc2nccc(Oc3ccc4oc(Nc5ccc(Cl)cc5)nc4c
    3)c2cc1OC; COc1cc2c(ccnc2cc1OC)Oc3ccc4c(
    c3)nc(o4)Nc5ccc(cc5)Cl; Clc1ccc(cc1)Nc4n
    c5cc(Oc2c3cc(OC)c(OC)cc3ncc2)ccc5o4    		 N-(4-chlorophenyl)-5-[(6,7-dimethoxyquinolin-4-yl)oxy]-1,3-benzoxazol-2-amine
    23178 I3L
    CHEMBL2048654
    ZINC000002517162    		 1 C6 H11 N O2 S InChI=1S/C6H11NO2S/c1-2-3
    -10-4-5(7)6(8)9/h2,5H,1,3
    -4,7H2,(H,8,9)/t5-/m0/s1;
    ZFAHNWWNDFHPOH-YFKPBYRVSA-N    		 C=CCSC[C@@H](C(=O)O)N; N[CH](CSCC=C)C(O)
    =O; C=CCSCC(C(=O)O)N; N[C@@H](CSCC=C)C(O
    )=O    		 allyl-cysteine
    23179 I3M 2 I3 InChI=1S/I3/c1-3-2/q-1;
    WRTMQOHKMFDUKX-UHFFFAOYSA-N    		 I[I-]I Tri-iodode Anion
    23180 I3N
    CHEMBL148756
    DB03121
    ZINC000001685326    		 1 C19 H19 N O3 InChI=1S/C19H19NO3/c1-13-
    16(11-19(21)22)17-10-15(2
    3-2)8-9-18(17)20(13)12-14
    -6-4-3-5-7-14/h3-10H,11-1
    2H2,1-2H3,(H,21,22);
    ZEKCBTQHDTUHRJ-UHFFFAOYSA-N    		 COc1ccc2n(Cc3ccccc3)c(C)c(CC(O)=O)c2c1;
    O=C(O)Cc2c1cc(OC)ccc1n(c2C)Cc3ccccc3; Cc
    1c(c2cc(ccc2n1Cc3ccccc3)OC)CC(=O)O    		 1-BENZYL-5-METHOXY-2-METHYL-1H-INDOL-3-YL)-ACETIC ACID
    23181 I3P
    CHEMBL279107
    DB03401
    ZINC000004095598    		 168 C6 H15 O15 P3 InChI=1S/C6H15O15P3/c7-1-
    2(8)5(20-23(13,14)15)6(21
    -24(16,17)18)3(9)4(1)19-2
    2(10,11)12/h1-9H,(H2,10,1
    1,12)(H2,13,14,15)(H2,16,
    17,18)/t1-,2+,3+,4-,5-,6-
    /m1/s1;
    MMWCIQZXVOZEGG-XJTPDSDZSA-N    		 O=P(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1OP(=O)
    (O)O)(O)O; C1(C(C(C(C(C1OP(=O)(O)O)O)OP(
    =O)(O)O)OP(=O)(O)O)O)O; O[CH]1[CH](O)[CH
    ](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O)
    [CH]1O[P](O)(O)=O; [C@H]1([C@@H]([C@H]([
    C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O
    )O)OP(=O)(O)O)O)O; O[C@@H]1[C@H](O)[C@@H
    ](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H]
    (O)[C@@H]1O[P](O)(O)=O    		 D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE
    23182 I3Q 1 C34 H45 N7 O8 InChI=1S/C34H45N7O8/c35-1
    2-17-48-18-14-37-33(46)27
    -11-13-36-29(42)9-10-31(4
    4)41-15-3-7-25(22-41)32(4
    5)40-28(20-26-8-4-16-49-2
    6)34(47)38-21-24-6-2-1-5-
    23(24)19-30(43)39-27/h1-2
    ,4-6,8-10,16,25,27-28H,3,
    7,11-15,17-22,35H2,(H,36,
    42)(H,37,46)(H,38,47)(H,3
    9,43)(H,40,45)/b10-9+/t25
    -,27+,28+/m1/s1;
    VANFPLOBYMMNKK-UHXQFLPPSA-N    		 c1ccc2c(c1)CC(=O)N[C@@H](CCNC(=O)/C=C/C(
    =O)N3CCC[C@H](C3)C(=O)N[C@H](C(=O)NC2)Cc
    4ccco4)C(=O)NCCOCCN; NCCOCCNC(=O)[C@@H]1
    CCNC(=O)\C=C\C(=O)[N@]2CCC[C@H](C2)C(=O)
    N[C@@H](Cc3occc3)C(=O)NCc4ccccc4CC(=O)N1
    ; c1ccc2c(c1)CC(=O)NC(CCNC(=O)C=CC(=O)N3
    CCCC(C3)C(=O)NC(C(=O)NC2)Cc4ccco4)C(=O)N
    CCOCCN; NCCOCCNC(=O)[CH]1CCNC(=O)C=CC(=O
    )[N]2CCC[CH](C2)C(=O)N[CH](Cc3occc3)C(=O
    )NCc4ccccc4CC(=O)N1; NCCOCCNC(=O)C1CCNC(
    =O)C=CC(=O)N2CCCC(C2)C(=O)NC(Cc2ccco2)C(
    =O)NCc2ccccc2CC(=O)N1    		 (4S,7R,11S,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide;
    Macrocyclic Inhibitor JOMBt
    23183 I3R
    CHEMBL5287918
    ZINC000072314722    		 1 C19 H15 Cl N4 O InChI=1S/C19H15ClN4O/c20-
    12-18(25)24-17(11-16(23-2
    4)13-5-2-1-3-6-13)14-7-4-
    8-15-19(14)22-10-9-21-15/
    h1-10,17H,11-12H2/t17-/m1
    /s1;
    DGVUQOIRXYABFV-QGZVFWFLSA-N    		 c1ccc(cc1)C2=NN(C(C2)c3cccc4c3nccn4)C(=O
    )CCl; ClCC(=O)N1N=C(C[CH]1c2cccc3nccnc23
    )c4ccccc4; ClCC(=O)N1N=C(C[C@@H]1c2cccc3
    nccnc23)c4ccccc4; O=C(CCl)N1N=C(CC1c1ccc
    c2nccnc21)c1ccccc1; c1ccc(cc1)C2=NN([C@H
    ](C2)c3cccc4c3nccn4)C(=O)CCl    		 2-chloro-1-[(5R)-3-phenyl-5-(quinoxalin-5-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
    23184 I3S
    CHEMBL329137
    DB01729
    ZINC000004095596    		 2 C6 H15 O15 P3 InChI=1S/C6H15O15P3/c7-1-
    2(8)5(20-23(13,14)15)6(21
    -24(16,17)18)3(9)4(1)19-2
    2(10,11)12/h1-9H,(H2,10,1
    1,12)(H2,13,14,15)(H2,16,
    17,18)/t1-,2-,3+,4+,5+,6+
    /m1/s1;
    MMWCIQZXVOZEGG-MLQGYMEPSA-N    		 O=P(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1OP(=O)
    (O)O)(O)O; O[C@@H]1[C@@H](O)[C@H](O[P](O
    )(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O)[C@H
    ]1O[P](O)(O)=O; C1(C(C(C(C(C1OP(=O)(O)O)
    O)OP(=O)(O)O)OP(=O)(O)O)O)O; [C@H]1([C@H
    ]([C@@H]([C@H]([C@H]([C@H]1OP(=O)(O)O)O)
    OP(=O)(O)O)OP(=O)(O)O)O)O; O[CH]1[CH](O)
    [CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]
    (O)[CH]1O[P](O)(O)=O    		 (1S,3S,4S)-1,3,4-TRIPHOSPHO-MYO-INOSITOL
    23185 I3U
    CHEMBL141830
    ZINC000027524824    		 5 C9 H18 N2 O4 InChI=1S/C9H18N2O4/c10-6-
    2-1-3-7-11(15)8(12)4-5-9(
    13)14/h15H,1-7,10H2,(H,13
    ,14);
    VUXMGAKZQBQIAH-UHFFFAOYSA-N    		 C(CCN)CCN(C(=O)CCC(=O)O)O; NCCCCCN(O)C(=
    O)CCC(O)=O; NCCCCCN(O)C(=O)CCC(=O)O    		 4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoic acid;
    N-(3-carboxypropanoyl)-N-hydroxycadaverine
    23186 I3V
    CHEMBL5180641
    ZINC000000399478    		 1 C5 H7 N3 O2 InChI=1S/C5H7N3O2/c1-2-3(
    6)4(9)8-5(10)7-2/h6H2,1H3
    ,(H2,7,8,9,10);
    FNSSATCDUXTALE-UHFFFAOYSA-N    		 CC1=C(C(=O)NC(=O)N1)N; CC1=C(N)C(=O)NC(=
    O)N1    		 5-azanyl-6-methyl-1~{H}-pyrimidine-2,4-dione
    23187 I3X 1 C49 H57 N7 O7 InChI=1S/C49H57N7O7/c50-2
    4-28-63-29-26-52-46(60)41
    -22-25-51-43(57)20-21-45(
    59)56-27-9-23-49(34-56,32
    -36-10-3-1-4-11-36)48(62)
    55-42(30-35-16-18-38(19-1
    7-35)37-12-5-2-6-13-37)47
    (61)53-33-40-15-8-7-14-39
    (40)31-44(58)54-41/h1-8,1
    0-21,41-42H,9,22-34,50H2,
    (H,51,57)(H,52,60)(H,53,6
    1)(H,54,58)(H,55,62)/b21-
    20+/t41-,42-,49-/m0/s1;
    IVPJOZJMDMPIBO-RSRLQWHCSA-N    		 c1ccc(cc1)CC23CCCN(C2)C(=O)C=CC(=O)NCCC(
    NC(=O)Cc4ccccc4CNC(=O)C(NC3=O)Cc5ccc(cc5
    )c6ccccc6)C(=O)NCCOCCN; NCCOCCNC(=O)C1NC
    (=O)Cc2ccccc2CNC(=O)C(Cc2ccc(cc2)c2ccccc
    2)NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCC1)Cc1
    ccccc1; c1ccc(cc1)C[C@@]23CCCN(C2)C(=O)/
    C=C/C(=O)NCC[C@H](NC(=O)Cc4ccccc4CNC(=O)
    [C@@H](NC3=O)Cc5ccc(cc5)c6ccccc6)C(=O)NC
    COCCN; NCCOCCNC(=O)[CH]1CCNC(=O)C=CC(=O)
    [N]2CCC[C](C2)(Cc3ccccc3)C(=O)N[CH](Cc4c
    cc(cc4)c5ccccc5)C(=O)NCc6ccccc6CC(=O)N1;
    NCCOCCNC(=O)[C@@H]1CCNC(=O)/C=C/C(=O)[N
    @@]2CCC[C@@](C2)(Cc3ccccc3)C(=O)N[C@@H](
    Cc4ccc(cc4)c5ccccc5)C(=O)NCc6ccccc6CC(=O
    )N1    		 (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[([1,1'-biphenyl]-4-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide
    23188 I3Y 1 C9 H8 N O3 V InChI=1S/C9H7NO.2H2O.V/c1
    1-8-5-1-3-7-4-2-6-10-9(7)
    8;;;/h1-6,11H;2*1H2;/q;;;
    +4/p-3;
    VHSPINZPWRCWRI-UHFFFAOYSA-K    		 c1cc2ccc[n+]3c2c(c1)O[V]3(O)O; O[V]1(O)O
    c2cccc3ccc[n+]1c23    		 2,2-bis($l^{1}-oxidanyl)-3-oxa-1$l^{4}-aza-2$l^{4}-vanadatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaene
    23189 I40
    DB07940
    ZINC000006583635    		 1 C20 H19 I N2 InChI=1S/C20H19IN2/c21-15
    -7-5-6-14(12-15)13-22-20-
    16-8-1-3-10-18(16)23-19-1
    1-4-2-9-17(19)20/h1,3,5-8
    ,10,12H,2,4,9,11,13H2,(H,
    22,23);
    ZUCWQTWGZGIYPV-UHFFFAOYSA-N    		 Ic1cccc(c1)CNc2c4c(nc3c2CCCC3)cccc4; Ic1
    cccc(CNc2c3CCCCc3nc4ccccc24)c1; c1ccc2c(
    c1)c(c3c(n2)CCCC3)NCc4cccc(c4)I    		 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE
    23190 I41
    CHEMBL3235412
    ZINC000095921296    		 6 C18 H22 N4 O5 InChI=1S/C18H22N4O5/c1-27
    -18(26)15(7-14-8-19-12-20
    -14)21-16(23)10-22(11-17(
    24)25)9-13-5-3-2-4-6-13/h
    2-6,8,12,15H,7,9-11H2,1H3
    ,(H,19,20)(H,21,23)(H,24,
    25)/t15-/m0/s1;
    VJXRDRMNYWCCEG-HNNXBMFYSA-N    		 COC(=O)[CH](Cc1[nH]cnc1)NC(=O)CN(CC(O)=O
    )Cc2ccccc2; COC(=O)C(Cc1cnc[nH]1)NC(=O)C
    N(Cc2ccccc2)CC(=O)O; COC(=O)[C@H](Cc1cnc
    [nH]1)NC(=O)C[N@](Cc2ccccc2)CC(=O)O; COC
    (=O)[C@H](Cc1[nH]cnc1)NC(=O)CN(CC(O)=O)C
    c2ccccc2    		 2-[[2-[[(2S)-3-(3H-IMIDAZOL-4-YL)-1-METHOXY-1-OXO-PROPAN-2-YL]AMINO]-2-OXO-ETHYL]-(PHENYLMETHYL)AMINO]ETHANOIC ACID;
    COMPOUND 41367
    23191 I42 0 H O4 V InChI=1S/H2O.3O.V/h1H2;;;
    ;/q;;2*-1;+1/p-1;
    OFDNVQLJBWZOME-UHFFFAOYSA-M    		 O[V](=O)([O-])[O-]; [O-][V]([O-])(=O)O;
    O[V]([O-])([O-])=O    		 HYDROXY(DIOXIDO)OXOVANADIUM;
    VANADATE
    23192 I43
    ZINC000095921304    		 2 C11 H16 N2 O4 InChI=1S/C11H16N2O4/c1-7-
    9(4-8(5-14)6-15)13(2)11(1
    6)12-10(7)17-3/h4,14-15H,
    5-6H2,1-3H3;
    TVEZWTMUGAPERI-UHFFFAOYSA-N    		 COC1=NC(=O)N(C)C(=C1C)C=C(CO)CO; CC1=C(N
    (C(=O)N=C1OC)C)C=C(CO)CO; O=C1N=C(OC)C(=
    C(/C=C(/CO)CO)N1C)C    		 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-4-methoxy-1,5-dimethylpyrimidin-2(1H)-one
    23193 I44 1 C50 H57 N7 O8 InChI=1S/C50H57N7O8/c51-2
    4-28-65-29-26-53-47(62)41
    -22-25-52-43(58)20-21-45(
    60)57-27-9-23-50(34-57,32
    -36-10-3-1-4-11-36)49(64)
    56-42(48(63)54-33-40-15-8
    -7-14-39(40)31-44(59)55-4
    1)30-35-16-18-38(19-17-35
    )46(61)37-12-5-2-6-13-37/
    h1-8,10-21,41-42H,9,22-34
    ,51H2,(H,52,58)(H,53,62)(
    H,54,63)(H,55,59)(H,56,64
    )/b21-20+/t41-,42-,50-/m0
    /s1;
    PHYJBBBUSSWXIF-WCPWUSDXSA-N    		 c1ccc(cc1)C[C@@]23CCCN(C2)C(=O)/C=C/C(=O
    )NCC[C@H](NC(=O)Cc4ccccc4CNC(=O)[C@@H](N
    C3=O)Cc5ccc(cc5)C(=O)c6ccccc6)C(=O)NCCOC
    CN; c1ccc(cc1)CC23CCCN(C2)C(=O)C=CC(=O)N
    CCC(NC(=O)Cc4ccccc4CNC(=O)C(NC3=O)Cc5ccc
    (cc5)C(=O)c6ccccc6)C(=O)NCCOCCN; O=C(c1c
    cccc1)c1ccc(cc1)CC1NC(=O)C2(CCCN(C2)C(=O
    )C=CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O
    )NCCOCCN)Cc1ccccc1; NCCOCCNC(=O)[CH]1CCN
    C(=O)C=CC(=O)[N]2CCC[C](C2)(Cc3ccccc3)C(
    =O)N[CH](Cc4ccc(cc4)C(=O)c5ccccc5)C(=O)N
    Cc6ccccc6CC(=O)N1; NCCOCCNC(=O)[C@@H]1CC
    NC(=O)/C=C/C(=O)[N@@]2CCC[C@@](C2)(Cc3cc
    ccc3)C(=O)N[C@@H](Cc4ccc(cc4)C(=O)c5cccc
    c5)C(=O)NCc6ccccc6CC(=O)N1    		 (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(4-benzoylphenyl)methyl]-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide
    23194 I45
    CHEMBL1088751
    DB07941
    ZINC000013980453    		 1 C22 H19 Br F2 N2 O3 InChI=1S/C22H19BrF2N2O3/c
    1-12-4-5-14(21(28)26-3)9-
    18(12)27-13(2)8-19(20(23)
    22(27)29)30-11-15-6-7-16(
    24)10-17(15)25/h4-10H,11H
    2,1-3H3,(H,26,28);
    KCAJXIDMCNPGHZ-UHFFFAOYSA-N    		 Fc1ccc(c(F)c1)COC=3C=C(N(c2c(ccc(C(=O)NC
    )c2)C)C(=O)C=3Br)C; CNC(=O)c1ccc(C)c(c1)
    N2C(=CC(=C(Br)C2=O)OCc3ccc(F)cc3F)C; Cc1
    ccc(cc1N2C(=CC(=C(C2=O)Br)OCc3ccc(cc3F)F
    )C)C(=O)NC    		 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide
    23195 I46
    DB07942
    ZINC000053683300    		 13 C14 H9 F2 N3 InChI=1S/C14H9F2N3/c15-11
    -3-1-9(2-4-11)12-8-18-19-
    14(12)10-5-6-17-13(16)7-1
    0/h1-8H,(H,18,19);
    YJCHZVXSPFPKMX-UHFFFAOYSA-N    		 c1cc(ccc1c2c[nH]nc2c3ccnc(c3)F)F; Fc1ccc
    (cc1)c2c[nH]nc2c3ccnc(F)c3; Fc3nccc(c2nn
    cc2c1ccc(F)cc1)c3    		 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
    23196 I47
    CHEMBL1090173
    DB07943
    ZINC000006718469    		 1 C20 H20 Cl N5 O2 InChI=1S/C20H20ClN5O2/c21
    -15-3-1-13(2-4-15)19-18(1
    6-5-8-22-12-23-16)20(25-2
    4-19)14-6-9-26(10-7-14)17
    (28)11-27/h1-5,8,12,14,27
    H,6-7,9-11H2,(H,24,25);
    CATQHDWESBRRQA-UHFFFAOYSA-N    		 c1cc(ccc1c2c(c(n[nH]2)C3CCN(CC3)C(=O)CO)
    c4ccncn4)Cl; OCC(=O)N1CCC(CC1)c2n[nH]c(c
    3ccc(Cl)cc3)c2c4ccncn4; O=C(N4CCC(c2nnc(
    c1ccc(Cl)cc1)c2c3ncncc3)CC4)CO    		 2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol
    23197 I48
    DB07944    		 1 C20 H22 N3 O3 S InChI=1S/C20H21N3O3S/c1-1
    6-13-18(23-27(24,25)20-5-
    3-2-4-6-20)15-19(14-16)26
    -12-11-22-17-7-9-21-10-8-
    17/h2-10,13-15,23H,11-12H
    2,1H3,(H,21,22)/p+1;
    MPTWCWHNLVMCRW-UHFFFAOYSA-O    		 Cc1cc(cc(c1)OCCNc2cc[nH+]cc2)NS(=O)(=O)c
    3ccccc3; O=S(=O)(c1ccccc1)Nc3cc(cc(OCCNc
    2cc[nH+]cc2)c3)C; Cc1cc(N[S](=O)(=O)c2cc
    ccc2)cc(OCCNc3cc[nH+]cc3)c1    		 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE
    23198 I49 35 C10 H13 Cl I N5 InChI=1S/C10H13ClIN5/c11-
    7-5-6(1-2-8(7)12)3-4-16-1
    0(15)17-9(13)14/h1-2,5H,3
    -4H2,(H6,13,14,15,16,17);
    ZTSDUAUVRSWDNM-UHFFFAOYSA-N    		 [H]/N=C(\N)/N/C(=N\[H])/NCCc1ccc(c(c1)Cl
    )I; NC(=N)NC(=N)NCCc1ccc(I)c(Cl)c1; c1cc
    (c(cc1CCNC(=N)NC(=N)N)Cl)I    		 1-carbamimidoyl-3-[2-(3-chloranyl-4-iodanyl-phenyl)ethyl]guanidine
    23199 I4A
    CHEMBL516023
    DB07945
    ZINC000003961887    		 1 C22 H22 N2 O3 InChI=1S/C22H22N2O3/c23-2
    1(25)15-7-4-6-14(12-15)13
    -24-19-11-3-1-2-8-16(19)1
    7-9-5-10-18(20(17)24)22(2
    6)27/h4-7,9-10,12H,1-3,8,
    11,13H2,(H2,23,25)(H,26,2
    7);
    GKBQRPKZHUFGOB-UHFFFAOYSA-N    		 O=C(N)c1cc(ccc1)Cn2c4c(c3c2CCCCC3)cccc4C
    (=O)O; NC(=O)c1cccc(Cn2c3CCCCCc3c4cccc(C
    (O)=O)c24)c1; c1cc(cc(c1)C(=O)N)Cn2c3c(c
    4c2c(ccc4)C(=O)O)CCCCC3    		 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid
    23200 I4B
    CHEMBL195882
    ZINC000001615327    		 1 C10 H14 InChI=1S/C10H14/c1-9(2)8-
    10-6-4-3-5-7-10/h3-7,9H,8
    H2,1-2H3;
    KXUHSQYYJYAXGZ-UHFFFAOYSA-N    		 CC(C)Cc1ccccc1; c1ccccc1CC(C)C ISOBUTYLBENZENE
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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