SEQ2FUN

BioLiP

Search Ligand

Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

Browse Ligand

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

    • << < 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 > >>
    Go to page
    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    24001 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
    24002 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
    24003 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
    24004 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
    24005 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
    24006 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
    24007 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
    24008 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
    24009 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
    24010 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
    24011 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
    24012 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
    24013 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
    24014 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
    24015 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
    24016 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
    24017 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
    24018 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
    24019 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
    24020 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
    24021 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
    24022 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
    24023 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
    24024 I3M 2 I3 InChI=1S/I3/c1-3-2/q-1;
    WRTMQOHKMFDUKX-UHFFFAOYSA-N    		 I[I-]I Tri-iodode Anion
    24025 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
    24026 I3O 3 C26 H35 N3 O5 InChI=1S/C26H35N3O5/c1-14
    (2)11-20-23-17(16-8-7-15(
    33-6)12-19(16)27-23)13-21
    -24(31)28-18(25(32)29(20)
    21)9-10-22(30)34-26(3,4)5
    /h7-8,12,14,18,20-21,27H,
    9-11,13H2,1-6H3,(H,28,31)
    /t18-,20-,21-/m0/s1;
    NXNRAECHCJZNRF-JBACZVJFSA-N    		 CC(C)CC1c2c(c3ccc(cc3[nH]2)OC)CC4N1C(=O)
    C(NC4=O)CCC(=O)OC(C)(C)C; COc1ccc2c([nH]
    c3[CH](CC(C)C)N4[CH](Cc23)C(=O)N[CH](CCC
    (=O)OC(C)(C)C)C4=O)c1; COc1ccc2c([nH]c3[
    C@H](CC(C)C)N4[C@@H](Cc23)C(=O)N[C@@H](C
    CC(=O)OC(C)(C)C)C4=O)c1; CC(C)C[C@H]1c2c
    (c3ccc(cc3[nH]2)OC)C[C@@H]4N1C(=O)[C@@H]
    (NC4=O)CCC(=O)OC(C)(C)C    		 tert-butyl 3-[(2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate
    24027 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
    24028 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
    24029 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
    24030 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
    24031 I3T 4 C30 H35 N3 O3 InChI=1S/C30H35N3O3/c1-18
    (2)14-26-28-23(22-13-12-2
    1(16-24(22)31-28)36-20-10
    -6-7-11-20)17-27-29(34)32
    -25(30(35)33(26)27)15-19-
    8-4-3-5-9-19/h3-5,8-9,12-
    13,16,18,20,25-27,31H,6-7
    ,10-11,14-15,17H2,1-2H3,(
    H,32,34)/t25-,26-,27-/m0/
    s1;
    BCLKUANFNNKGOD-QKDODKLFSA-N    		 CC(C)C[C@@H]1N2[C@@H](Cc3c1[nH]c4cc(OC5C
    CCC5)ccc34)C(=O)N[C@@H](Cc6ccccc6)C2=O;
    CC(C)CC1c2c(c3ccc(cc3[nH]2)OC4CCCC4)CC5N
    1C(=O)C(NC5=O)Cc6ccccc6; CC(C)C[C@H]1c2c
    (c3ccc(cc3[nH]2)OC4CCCC4)C[C@@H]5N1C(=O)
    [C@@H](NC5=O)Cc6ccccc6; CC(C)C[CH]1N2[CH
    ](Cc3c1[nH]c4cc(OC5CCCC5)ccc34)C(=O)N[CH
    ](Cc6ccccc6)C2=O    		 (2S,5S,8S)-14-cyclopentyloxy-2-(2-methylpropyl)-5-(phenylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione
    24032 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
    24033 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
    24034 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
    24035 I3Y 2 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
    24036 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
    24037 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
    24038 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
    24039 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
    24040 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
    24041 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
    24042 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
    24043 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
    24044 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
    24045 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
    24046 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
    24047 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
    24048 I4D
    ZINC000100016164    		 6 C6 H13 O9 P InChI=1S/C6H13O9P/c7-1-2(
    8)4(10)6(5(11)3(1)9)15-16
    (12,13)14/h1-11H,(H2,12,1
    3,14)/t1-,2-,3-,4+,5-,6-/
    m0/s1;
    INAPMGSXUVUWAF-CNWJWELYSA-N    		 O=P(O)(OC1C(O)C(O)C(O)C(O)C1O)O; O[C@H]1
    [C@H](O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@@
    H](O)[C@H]1O; O[CH]1[CH](O)[CH](O)[CH](O
    [P](O)(O)=O)[CH](O)[CH]1O; C1(C(C(C(C(C1
    O)O)OP(=O)(O)O)O)O)O; [C@H]1([C@H](C([C@
    H]([C@H](C1O)O)O)OP(=O)(O)O)O)O    		 D-MYO-INOSITOL-4-PHOSPHATE
    24049 I4F 1 C41 H51 N7 O8 InChI=1S/C41H51N7O8/c42-1
    7-22-55-23-19-44-38(52)33
    -15-18-43-35(49)13-14-37(
    51)48-20-7-16-41(28-48,26
    -29-8-2-1-3-9-29)40(54)47
    -34(25-32-12-6-21-56-32)3
    9(53)45-27-31-11-5-4-10-3
    0(31)24-36(50)46-33/h1-6,
    8-14,21,33-34H,7,15-20,22
    -28,42H2,(H,43,49)(H,44,5
    2)(H,45,53)(H,46,50)(H,47
    ,54)/b14-13+/t33-,34-,41-
    /m0/s1;
    QZFQHBLXTBTKQV-YEFDEOQJSA-N    		 NCCOCCNC(=O)C1CCNC(=O)C=CC(=O)N2CCCC(Cc3
    ccccc3)(C2)C(=O)NC(Cc2ccco2)C(=O)NCc2ccc
    cc2CC(=O)N1; NCCOCCNC(=O)[C@@H]1CCNC(=O)
    /C=C/C(=O)[N@@]2CCC[C@@](C2)(Cc3ccccc3)C
    (=O)N[C@@H](Cc4occc4)C(=O)NCc5ccccc5CC(=
    O)N1; c1ccc(cc1)C[C@@]23CCCN(C2)C(=O)/C=
    C/C(=O)NCC[C@H](NC(=O)Cc4ccccc4CNC(=O)[C
    @@H](NC3=O)Cc5ccco5)C(=O)NCCOCCN; NCCOCC
    NC(=O)[CH]1CCNC(=O)C=CC(=O)[N]2CCC[C](C2
    )(Cc3ccccc3)C(=O)N[CH](Cc4occc4)C(=O)NCc
    5ccccc5CC(=O)N1; c1ccc(cc1)CC23CCCN(C2)C
    (=O)C=CC(=O)NCCC(NC(=O)Cc4ccccc4CNC(=O)C
    (NC3=O)Cc5ccco5)C(=O)NCCOCCN    		 (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-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
    24050 I4G
    ZINC000020376249    		 0 C6 H13 N O2 InChI=1S/C6H13NO2/c1-5(2)
    3-7-4-6(8)9/h5,7H,3-4H2,1
    -2H3,(H,8,9);
    VKZGJEWGVNFKPE-UHFFFAOYSA-N    		 CC(C)CNCC(=O)O; CC(C)CNCC(O)=O; O=C(O)CN
    CC(C)C    		 N-(2-methylpropyl)glycine
    24051 I4H
    ZINC000005456485    		 2 C10 H12 N2 O3 InChI=1S/C10H12N2O3/c1-3-
    11-10(13)8-5-4-7(2)9(6-8)
    12(14)15/h4-6H,3H2,1-2H3,
    (H,11,13);
    NBDKJRNBTBHWNK-UHFFFAOYSA-N    		 CCNC(=O)c1ccc(c(c1)[N+](=O)[O-])C; CCNC(
    =O)c1ccc(C)c(c1)[N+]([O-])=O    		 ~{N}-ethyl-4-methyl-3-nitro-benzamide
    24052 I4I
    CHEMBL2323583
    ZINC000095581126    		 3 C26 H32 N4 O8 InChI=1S/C26H32N4O8/c1-13
    (2)22-26(36)37-15(4)19(30
    -24(34)20-18(31)8-6-10-28
    -20)23(33)29-17(11-16-7-5
    -9-27-12-16)21(32)14(3)25
    (35)38-22/h5-10,12-15,17,
    19,21-22,31-32H,11H2,1-4H
    3,(H,29,33)(H,30,34)/t14-
    ,15-,17+,19+,21+,22-/m1/s
    1;
    ZCNHOXIPSWXQHI-PMWBZGJESA-N    		 C[C@@H]1[C@@H]([C@@H](NC(=O)[C@H]([C@H](
    OC(=O)[C@H](OC1=O)C(C)C)C)NC(=O)c2c(cccn
    2)O)Cc3cccnc3)O; CC(C)[CH]1OC(=O)[CH](C)
    [CH](O)[CH](Cc2cccnc2)NC(=O)[CH](NC(=O)c
    3ncccc3O)[CH](C)OC1=O; CC1C(C(NC(=O)C(C(
    OC(=O)C(OC1=O)C(C)C)C)NC(=O)c2c(cccn2)O)
    Cc3cccnc3)O; CC(C)[C@H]1OC(=O)[C@H](C)[C
    @H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O
    )c3ncccc3O)[C@@H](C)OC1=O; O=C1OC(C(C(=O
    )NC(C(O)C(C(=O)OC1C(C)C)C)Cc2cccnc2)NC(=
    O)c3ncccc3O)C    		 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-(propan-2-yl)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododecan-6-yl]pyridine-2-carboxamide
    24053 I4L 6 C24 H22 N2 O12 S InChI=1S/C24H22N2O12S/c27
    -16(10-24(36,23(34)35)11-
    17(28)29)25-5-7-26(8-6-25
    )39(37,38)15-9-14-18(22(3
    3)21(15)32)20(31)13-4-2-1
    -3-12(13)19(14)30/h1-4,9,
    32-33,36H,5-8,10-11H2,(H,
    28,29)(H,34,35)/t24-/m0/s
    1;
    PYHLNZSMOIJZLQ-DEOSSOPVSA-N    		 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O
    )(=O)N4CCN(CC4)C(=O)C[C@](CC(=O)O)(C(=O)
    O)O; OC(=O)C[C@@](O)(CC(=O)N1CCN(CC1)[S]
    (=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
    )C(O)=O; c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O
    )O)O)S(=O)(=O)N4CCN(CC4)C(=O)CC(CC(=O)O)
    (C(=O)O)O; OC(=O)C[C](O)(CC(=O)N1CCN(CC1
    )[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O
    )c2O)C(O)=O    		 (2~{S})-2-[2-[4-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid
    24054 I4M
    CHEMBL5204548    		 1 C20 H25 N3 O3 InChI=1S/C20H25N3O3/c1-22
    -8-2-3-9-23-17-6-7-21-15-
    20(17)26-19-5-4-16(14-18(
    19)23)25-13-12-24-11-10-2
    2/h4-7,14-15H,2-3,8-13H2,
    1H3;
    WTBWDBYLOIJUON-UHFFFAOYSA-N    		 CN1CCCCN2c3ccncc3Oc4ccc(OCCOCC1)cc24; CN
    1CCCCN2c3ccncc3Oc4c2cc(cc4)OCCOCC1    		 8-Methyl-2,5,20-trioxa-8,13,17-triazatetracyclo[11.10.2.014,19.021,25]pentacosa-1(24),14(19),15,17,21(25),22-hexaene
    24055 I4O 0 C6 H8 N3 O6 V InChI=1S/C6H9N3O2.4O.V/c7
    -5(6(10)11)1-4-2-8-3-9-4;
    ;;;;/h2-3,5H,1,7H2,(H2,8,
    9,10,11);;;;;/q;;3*-1;+1/
    p-1/t5-;;;;;/m0...../s1;
    MEHUMAARUKETGW-HNJBGNBTSA-M    		 N[CH](Cc1cn(cn1)[V]([O-])([O-])([O-])=O)
    C(O)=O; c1c(ncn1[V](=O)([O-])([O-])[O-])
    C[C@@H](C(=O)O)N; c1c(ncn1[V](=O)([O-])(
    [O-])[O-])CC(C(=O)O)N; N[C@@H](Cc1cn(cn1
    )[V]([O-])([O-])([O-])=O)C(O)=O    		 Histidine oxo-vanadium complex;
    [4-[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]imidazol-1-yl]-tris(oxidanidyl)-oxidanylidene-vanadium
    24056 I4P
    DB04300
    ZINC000071789370    		 2 C6 H16 O18 P4 InChI=1S/C6H16O18P4/c7-1-
    3(21-25(9,10)11)5(23-27(1
    5,16)17)2(8)6(24-28(18,19
    )20)4(1)22-26(12,13)14/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+;
    ZAWIXNGTTZTBKV-JMVOWJSSSA-N    		 O=P(OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(O
    )C1OP(=O)(O)O)(O)O; C1(C(C(C(C(C1OP(=O)(
    O)O)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O
    ; O[C@H]1[C@@H](O[P](O)(O)=O)[C@H](O[P](
    O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@H
    ]1O[P](O)(O)=O; C1([C@H]([C@@H](C([C@@H]
    ([C@H]1OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)
    O)OP(=O)(O)O)O; O[CH]1[CH](O[P](O)(O)=O)
    [CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)
    =O)[CH]1O[P](O)(O)=O    		 (1S,3R,4R,6S)-1,3,4,6-TETRAPKISPHOSPHATE
    24057 I4Q 1 C15 H22 N4 O3 InChI=1S/C15H22N4O3/c1-2-
    22-14(21)12(9-6-10-18-15(
    16)17)19-13(20)11-7-4-3-5
    -8-11/h3-5,7-8,12H,2,6,9-
    10H2,1H3,(H,19,20)(H4,16,
    17,18)/t12-/m0/s1;
    YQDHCCVUYCIGSW-LBPRGKRZSA-N    		 CCOC(=O)C(CCCNC(=N)N)NC(=O)c1ccccc1; CCO
    C(=O)[CH](CCCNC(N)=N)NC(=O)c1ccccc1; CCO
    C(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1; [H
    ]/N=C(/N)\NCCC[C@@H](C(=O)OCC)NC(=O)c1cc
    ccc1    		 ethyl (2~{S})-2-benzamido-5-carbamimidamido-pentanoate
    24058 I4R 1 C54 H63 N7 O11 InChI=1S/C54H63N7O11/c55-
    23-27-72-28-25-57-51(69)4
    4-21-24-56-46(62)19-20-48
    (64)61-26-6-22-54(35-61,3
    3-37-7-2-1-3-8-37)53(71)6
    0-45(52(70)58-34-42-10-5-
    4-9-41(42)30-47(63)59-44)
    29-36-11-13-38(14-12-36)3
    9-15-17-40(18-16-39)43(31
    -49(65)66)32-50(67)68/h1-
    5,7-20,43-45H,6,21-35,55H
    2,(H,56,62)(H,57,69)(H,58
    ,70)(H,59,63)(H,60,71)(H,
    65,66)(H,67,68)/b20-19+/t
    44-,45-,54-/m0/s1;
    DLDNQYARUUXOBD-PFEQTSDMSA-N    		 NCCOCCNC(=O)[CH]1CCNC(=O)C=CC(=O)[N]2CCC
    [C](C2)(Cc3ccccc3)C(=O)N[CH](Cc4ccc(cc4)
    c5ccc(cc5)C(CC(O)=O)CC(O)=O)C(=O)NCc6ccc
    cc6CC(=O)N1; c1ccc(cc1)CC23CCCN(C2)C(=O)
    C=CC(=O)NCCC(NC(=O)Cc4ccccc4CNC(=O)C(NC3
    =O)Cc5ccc(cc5)c6ccc(cc6)C(CC(=O)O)CC(=O)
    O)C(=O)NCCOCCN; O=C(O)CC(CC(=O)O)c1ccc(c
    c1)c1ccc(cc1)CC1NC(=O)C2(CCCN(C2)C(=O)C=
    CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NC
    COCCN)Cc1ccccc1; NCCOCCNC(=O)[C@@H]1CCNC
    (=O)\C=C\C(=O)[N@@]2CCC[C@@](C2)(Cc3cccc
    c3)C(=O)N[C@@H](Cc4ccc(cc4)c5ccc(cc5)C(C
    C(O)=O)CC(O)=O)C(=O)NCc6ccccc6CC(=O)N1;
    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)c6ccc(cc6)C(CC(=O)O)CC(=
    O)O)C(=O)NCCOCCN    		 3-(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-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-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)pentanedioic acid
    24059 I4S
    CHEMBL5179458
    ZINC000032190994    		 1 C5 H7 N3 O InChI=1S/C5H7N3O/c1-3-5(9
    )6-4(2)8-7-3/h1-2H3,(H,6,
    8,9);
    WZMOVTWDPULYIG-UHFFFAOYSA-N    		 CC1=NNC(=NC1=O)C; CC1=NC(=O)C(=NN1)C 3,6-dimethyl-2~{H}-1,2,4-triazin-5-one
    24060 I4U 0 C12 H19 N2 O9 P InChI=1S/C12H19N2O9P/c1-6
    (2)22-8-3-4-14(12(17)13-8
    )11-10(16)9(15)7(23-11)5-
    21-24(18,19)20/h3-4,6-7,9
    -11,15-16H,5H2,1-2H3,(H2,
    18,19,20)/t7-,9-,10-,11-/
    m1/s1;
    ATIBKNZWTGFNRC-QCNRFFRDSA-N    		 CC(C)OC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O
    )(O)=O)[CH](O)[CH]2O; CC(C)OC1=NC(=O)N(C
    =C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)
    (O)O)O)O; CC(C)OC1=NC(=O)N(C=C1)[C@@H]2O
    [C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O; CC
    (C)OC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O
    )O)O)O    		 4-isopropyl, uridine-5'-monophosphate
    24061 I4V 1 C53 H61 N7 O11 InChI=1S/C53H61N7O11/c54-
    23-27-71-28-25-56-48(64)4
    3-21-24-55-45(61)19-20-47
    (63)60-26-6-22-53(34-60,3
    2-37-7-2-1-3-8-37)52(70)5
    9-44(49(65)57-33-41-10-5-
    4-9-40(41)31-46(62)58-43)
    30-36-13-17-39(18-14-36)3
    8-15-11-35(12-16-38)29-42
    (50(66)67)51(68)69/h1-5,7
    -20,42-44H,6,21-34,54H2,(
    H,55,61)(H,56,64)(H,57,65
    )(H,58,62)(H,59,70)(H,66,
    67)(H,68,69)/b20-19+/t43-
    ,44-,53-/m0/s1;
    ZHNYUSCORILKFS-FCZRSVTRSA-N    		 O=C(O)C(Cc1ccc(cc1)c1ccc(cc1)CC1NC(=O)C2
    (CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2cccc
    c2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1)C(=O)O;
    NCCOCCNC(=O)[CH]1CCNC(=O)C=CC(=O)[N]2CCC
    [C](C2)(Cc3ccccc3)C(=O)N[CH](Cc4ccc(cc4)
    c5ccc(CC(C(O)=O)C(O)=O)cc5)C(=O)NCc6cccc
    c6CC(=O)N1; NCCOCCNC(=O)[C@@H]1CCNC(=O)\
    C=C\C(=O)[N@@]2CCC[C@@](C2)(Cc3ccccc3)C(
    =O)N[C@@H](Cc4ccc(cc4)c5ccc(CC(C(O)=O)C(
    O)=O)cc5)C(=O)NCc6ccccc6CC(=O)N1; c1ccc(
    cc1)C[C@@]23CCCN(C2)C(=O)/C=C/C(=O)NCC[C
    @H](NC(=O)Cc4ccccc4CNC(=O)[C@@H](NC3=O)C
    c5ccc(cc5)c6ccc(cc6)CC(C(=O)O)C(=O)O)C(=
    O)NCCOCCN; c1ccc(cc1)CC23CCCN(C2)C(=O)C=
    CC(=O)NCCC(NC(=O)Cc4ccccc4CNC(=O)C(NC3=O
    )Cc5ccc(cc5)c6ccc(cc6)CC(C(=O)O)C(=O)O)C
    (=O)NCCOCCN    		 [(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-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-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)methyl]propanedioic acid
    24062 I4X 1 C11 H11 N3 S InChI=1S/C11H11N3S/c1-7(2
    )8-3-4-9-10(5-8)15-11-13-
    12-6-14(9)11/h3-7H,1-2H3;
    AIOAOVHICBFQFY-UHFFFAOYSA-N    		 CC(C)c1ccc2c(c1)sc3n2cnn3; CC(C)c1ccc2n3
    cnnc3sc2c1    		 6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
    24063 I4Y 1 C14 H12 O6 S InChI=1S/C14H12O6S/c1-20-
    12-8-11(15)10(7-13(12)21(
    17,18)19)14(16)9-5-3-2-4-
    6-9/h2-8,15H,1H3,(H,17,18
    ,19);
    CXVGEDCSTKKODG-UHFFFAOYSA-N    		 COc1cc(c(cc1S(=O)(=O)O)C(=O)c2ccccc2)O;
    COc1cc(O)c(cc1[S](O)(=O)=O)C(=O)c2ccccc2    		 Sulisobenzone;
    2-methoxy-4-oxidanyl-5-(phenylcarbonyl)benzenesulfonic acid
    24064 I4Z 1 C52 H57 N7 O9 InChI=1S/C52H57N7O9/c53-2
    5-29-68-30-27-55-49(65)43
    -23-26-54-45(60)20-21-47(
    62)59-28-6-24-52(35-59,33
    -38-7-2-1-3-8-38)51(67)58
    -44(50(66)56-34-42-10-5-4
    -9-41(42)32-46(61)57-43)3
    1-37-13-18-40(19-14-37)39
    -16-11-36(12-17-39)15-22-
    48(63)64/h1-5,7-14,16-21,
    43-44H,6,23-35,53H2,(H,54
    ,60)(H,55,65)(H,56,66)(H,
    57,61)(H,58,67)(H,63,64)/
    b21-20+/t43-,44-,52-/m0/s
    1;
    JPXDHNYONXIRAH-LTWPGIEKSA-N    		 O=C(O)C#Cc1ccc(cc1)c1ccc(cc1)CC1NC(=O)C2
    (CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2cccc
    c2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1; NCCOCCN
    C(=O)[C@@H]1CCNC(=O)\C=C\C(=O)[N@@]2CCC[
    C@@](C2)(Cc3ccccc3)C(=O)N[C@@H](Cc4ccc(c
    c4)c5ccc(cc5)C#CC(O)=O)C(=O)NCc6ccccc6CC
    (=O)N1; 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)c6ccc(cc6)C#CC(=
    O)O)C(=O)NCCOCCN; c1ccc(cc1)CC23CCCN(C2)
    C(=O)C=CC(=O)NCCC(NC(=O)Cc4ccccc4CNC(=O)
    C(NC3=O)Cc5ccc(cc5)c6ccc(cc6)C#CC(=O)O)C
    (=O)NCCOCCN; NCCOCCNC(=O)[CH]1CCNC(=O)C=
    CC(=O)[N]2CCC[C](C2)(Cc3ccccc3)C(=O)N[CH
    ](Cc4ccc(cc4)c5ccc(cc5)C#CC(O)=O)C(=O)NC
    c6ccccc6CC(=O)N1    		 3-(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-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-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)prop-2-ynoic acid
    24065 I50
    CHEMBL401842
    DB07946
    ZINC000034241908    		 1 C19 H21 Cl F3 N5 O2 InChI=1S/C19H21ClF3N5O2/c
    20-14-6-7-15(27-11-19(22,
    23)12-4-2-1-3-5-12)17(21)
    13(14)10-16(29)26-8-9-30-
    28-18(24)25/h1-7,27H,8-11
    H2,(H,26,29)(H4,24,25,28);
    DZEJHPMTDNDECN-UHFFFAOYSA-N    		 [H]/N=C(/N)\NOCCNC(=O)Cc1c(ccc(c1F)NCC(c
    2ccccc2)(F)F)Cl; [H]N=C(N)NOCCNC(=O)Cc1c
    (ccc(c1F)NCC(c2ccccc2)(F)F)Cl; NC(=N)NOC
    CNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccc2)ccc1Cl
    ; Clc1ccc(c(F)c1CC(=O)NCCONC(=[N@H])N)NC
    C(F)(F)c2ccccc2    		 N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide
    24066 I51
    ZINC000095921054    		 2 C9 H12 N2 O4 InChI=1S/C9H12N2O4/c1-5-7
    (2-6(3-12)4-13)10-9(15)11
    -8(5)14/h2,12-13H,3-4H2,1
    H3,(H2,10,11,14,15);
    IYYCMOUEXPXAQM-UHFFFAOYSA-N    		 O=C1NC(\C=C(/CO)CO)=C(C(=O)N1)C; CC1=C(N
    C(=O)NC1=O)C=C(CO)CO    		 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
    24067 I52
    CHEMBL1233506
    DB01630
    ZINC000053683177    		 1 C29 H42 N4 O6 S InChI=1S/C29H42N4O6S/c1-4
    -5-6-7-23-8-10-24(11-9-23
    )28(34)30-25-12-14-26(15-
    13-25)40(37,38)33(27(22(2
    )3)29(35)31-36)17-16-32-1
    8-20-39-21-19-32/h8-15,22
    ,27,36H,4-7,16-21H2,1-3H3
    ,(H,30,34)(H,31,35)/t27-/
    m1/s1;
    YJNCFXPJICILOK-HHHXNRCGSA-N    		 CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)[S](=O)(=
    O)N(CCN3CCOCC3)[C@H](C(C)C)C(=O)NO; CCCC
    Cc1ccc(cc1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N(
    CCN3CCOCC3)[CH](C(C)C)C(=O)NO; O=C(c1ccc
    (cc1)CCCCC)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCO
    CC3)C(C(=O)NO)C(C)C; CCCCCc1ccc(cc1)C(=O
    )Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)[C@H](
    C(C)C)C(=O)NO; CCCCCc1ccc(cc1)C(=O)Nc2cc
    c(cc2)S(=O)(=O)N(CCN3CCOCC3)C(C(C)C)C(=O
    )NO    		 N-{4-[(1-HYDROXYCARBAMOYL-2-METHYL-PROPYL)-(2-MORPHOLIN-4-YL-ETHYL)-SULFAMOYL]-4-PENTYL-BENZAMIDE;
    SC-74020
    24068 I53
    CHEMBL587208
    ZINC000001549757    		 1 C21 H23 Cl2 N5 O InChI=1S/C21H23Cl2N5O/c22
    -14-10-17(23)16-12-15(28(
    8-9-29)20(16)11-14)13-24-
    6-3-7-25-21-26-18-4-1-2-5
    -19(18)27-21/h1-2,4-5,10-
    12,24,29H,3,6-9,13H2,(H2,
    25,26,27);
    JCEOIIIPEPYSSD-UHFFFAOYSA-N    		 OCCn1c(CNCCCNc2[nH]c3ccccc3n2)cc4c(Cl)cc
    (Cl)cc14; c1ccc2c(c1)[nH]c(n2)NCCCNCc3cc
    4c(n3CCO)cc(cc4Cl)Cl    		 2-[2-[[3-(1~{H}-benzimidazol-2-ylamino)propylamino]methyl]-4,6-bis(chloranyl)indol-1-yl]ethanol
    24069 I54 1 C21 H30 Cl N3 O8 S InChI=1S/C21H30ClN3O8S/c1
    -12(2)9-16(25-21(29)33-11
    -14-5-3-4-6-15(14)22)19(2
    7)24-17(20(28)34(30,31)32
    )10-13-7-8-23-18(13)26/h3
    -6,12-13,16-17,20,28H,7-1
    1H2,1-2H3,(H,23,26)(H,24,
    27)(H,25,29)(H,30,31,32)/
    t13-,16-,17-,20?/m0/s1;
    VHSJYWSZMIFGBF-GSVKDTAISA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCc2ccccc2Cl; CC(C)C[C@@H](C(=O)
    N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O
    )O)NC(=O)OCc2ccccc2Cl; CC(C)C[C@H](NC(=O
    )OCc1ccccc1Cl)C(=O)N[C@@H](C[C@@H]2CCNC2
    =O)[C@@H](O)[S](O)(=O)=O; CC(C)C[CH](NC(
    =O)OCc1ccccc1Cl)C(=O)N[CH](C[CH]2CCNC2=O
    )[CH](O)[S](O)(=O)=O; CC(C)CC(NC(=O)OCc1
    ccccc1Cl)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O
    )O    		 (1S,2S)-2-[(N-{[(2-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    24070 I55 75 C15 H25 N7 O8 InChI=1S/C15H25N7O8/c16-1
    -6(25)19-9-10(26)11(30-14
    (17)28)5(3-23)29-13(9)22-
    15-20-7-4(24)2-18-12(27)8
    (7)21-15/h4-5,7-11,13,23-
    24,26H,1-3,16H2,(H2,17,28
    )(H,18,27)(H,19,25)(H2,20
    ,21,22)/t4-,5-,7-,8+,9-,1
    0+,11+,13-/m1/s1;
    CSLHSYMCGVEZTI-JJYCVBLVSA-N    		 NCC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C
    @@H](CO)O[C@H]1N=C2N[C@@H]3[C@H](O)CNC(=
    O)[C@H]3N2; C1C(C2C(C(=O)N1)NC(=NC3C(C(C
    (C(O3)CO)OC(=O)N)O)NC(=O)CN)N2)O; C1[C@H
    ]([C@@H]2[C@@H](C(=O)N1)N/C(=N/[C@H]3[C@
    @H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)N
    C(=O)CN)/N2)O; NCC(=O)N[CH]1[CH](O)[CH](
    OC(N)=O)[CH](CO)O[CH]1N=C2N[CH]3[CH](O)C
    NC(=O)[CH]3N2    		 [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(~{E})-[(3~{a}~{S},7~{R},7~{a}~{S})-7-oxidanyl-4-oxidanylidene-3,3~{a},5,6,7,7~{a}-hexahydro-1~{H}-imidazo[4,5-c]pyridin-2-ylidene]amino]-5-(2-azanylethanoylamino)-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl] carbamate
    24071 I56 1 C51 H59 N7 O9 InChI=1S/C51H59N7O9/c1-34
    -28-39(49(64)65)16-17-41(
    34)37-14-12-35(13-15-37)2
    9-43-48(63)55-32-40-11-6-
    5-10-38(40)30-45(60)56-42
    (47(62)54-24-27-67-26-22-
    52)20-23-53-44(59)18-19-4
    6(61)58-25-7-21-51(33-58,
    50(66)57-43)31-36-8-3-2-4
    -9-36/h2-6,8-19,28,42-43H
    ,7,20-27,29-33,52H2,1H3,(
    H,53,59)(H,54,62)(H,55,63
    )(H,56,60)(H,57,66)(H,64,
    65)/b19-18+/t42-,43-,51-/
    m0/s1;
    FBBIPPXVNOOIKI-VIWVIYCGSA-N    		 Cc1cc(ccc1c2ccc(cc2)C[C@H]3C(=O)NCc4cccc
    c4CC(=O)N[C@@H](CCNC(=O)/C=C/C(=O)N5CCC[
    C@](C5)(C(=O)N3)Cc6ccccc6)C(=O)NCCOCCN)C
    (=O)O; Cc1cc(ccc1c2ccc(cc2)CC3C(=O)NCc4c
    cccc4CC(=O)NC(CCNC(=O)C=CC(=O)N5CCCC(C5)
    (C(=O)N3)Cc6ccccc6)C(=O)NCCOCCN)C(=O)O;
    O=C(O)c1ccc(c(C)c1)c1ccc(cc1)CC1NC(=O)C2
    (CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2cccc
    c2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1; Cc1cc(c
    cc1c2ccc(C[CH]3NC(=O)[C]4(CCC[N](C4)C(=O
    )C=CC(=O)NCC[CH](NC(=O)Cc5ccccc5CNC3=O)C
    (=O)NCCOCCN)Cc6ccccc6)cc2)C(O)=O; Cc1cc(
    ccc1c2ccc(C[C@@H]3NC(=O)[C@@]4(CCC[N@](C
    4)C(=O)/C=C/C(=O)NCC[C@H](NC(=O)Cc5ccccc
    5CNC3=O)C(=O)NCCOCCN)Cc6ccccc6)cc2)C(O)=
    O    		 4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-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-benzopentaazacyclotetracosin-4-yl]methyl}-2-methyl[1,1'-biphenyl]-4-carboxylic acid
    24072 I57
    CHEMBL4173228    		 1 C21 H26 N4 O7 InChI=1S/C21H26N4O7/c1-11
    (2)20(29)22-17-14(25-9-13
    (23-24-25)12-6-4-3-5-7-12
    )8-16(21(30)31)32-19(17)1
    8(28)15(27)10-26/h3-9,11,
    14-15,17-19,26-28H,10H2,1
    -2H3,(H,22,29)(H,30,31)/t
    14-,15+,17+,18+,19+/m0/s1;
    OGNVQLDIPUXYDH-ZPKKHLQPSA-N    		 CC(C)C(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H
    ]([C@@H](CO)O)O)C(=O)O)n2cc(nn2)c3ccccc3
    ; CC(C)C(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)
    O)n2cc(nn2)c3ccccc3; CC(C)C(=O)N[CH]1[CH
    ](OC(=C[CH]1n2cc(nn2)c3ccccc3)C(O)=O)[CH
    ](O)[CH](O)CO; CC(C)C(=O)N[C@H]1[C@@H](O
    C(=C[C@@H]1n2cc(nn2)c3ccccc3)C(O)=O)[C@H
    ](O)[C@H](O)CO    		 2,6-anhydro-3,4,5-trideoxy-5-[(2-methylpropanoyl)amino]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-D-galacto-non-2-en onic acid;
    (2~{R},3~{R},4~{S})-3-(2-methylpropanoylamino)-4-(4-phenyl-1,2,3-triazol-1-yl)-2-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)pro pyl]-3,4-dihydro-2~{H}-pyran-6-carboxylic acid
    24073 I58
    ZINC000005830821    		 2 C8 H16 F N3 O2 InChI=1S/C8H16FN3O2/c1-5(
    10)12-3-2-6(9)4-7(11)8(13
    )14/h6-7H,2-4,11H2,1H3,(H
    2,10,12)(H,13,14)/t6-,7+/
    m1/s1;
    LTCJJIZTKXNFGK-RQJHMYQMSA-N    		 CC(=N)NCC[C@@H](F)C[C@H](N)C(O)=O; [H]N=
    C(C)NCCC(CC(C(=O)O)N)F; FC(CCNC(=[N@H])C
    )CC(N)C(=O)O; CC(=N)NCC[CH](F)C[CH](N)C(
    O)=O; [H]/N=C(/C)\NCC[C@H](C[C@@H](C(=O)
    O)N)F    		 4R-FLUORO-N6-ETHANIMIDOYL-L-LYSINE
    24074 I59
    DB03217
    ZINC000002047566    		 1 C11 H11 O4 P InChI=1S/C11H11O4P/c12-11
    (16(13,14)15)10-7-3-5-8-4
    -1-2-6-9(8)10/h1-7,11-12H
    ,(H2,13,14,15)/t11-/m0/s1;
    AXIBZLYWMBUYRV-NSHDSACASA-N    		 O=P(O)(O)C(O)c2cccc1ccccc12; O[C@H](c1cc
    cc2ccccc12)[P](O)(O)=O; c1ccc2c(c1)cccc2
    [C@@H](O)P(=O)(O)O; O[CH](c1cccc2ccccc12
    )[P](O)(O)=O; c1ccc2c(c1)cccc2C(O)P(=O)(
    O)O    		 HYDROXY(1-NAPHTHYL)METHYLPHOSPHONIC ACID;
    DPI59
    24075 I5A
    ZINC000058633354    		 6 C9 H12 I N3 O4 InChI=1S/C9H12IN3O4/c10-3
    -4-6(14)7(15)8(17-4)13-2-
    1-5(11)12-9(13)16/h1-2,4,
    6-8,14-15H,3H2,(H2,11,12,
    16)/t4-,6-,7-,8-/m1/s1;
    ZFSSJWRSRMQVTI-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@
    H](O2)CI)O)O; O=C1N=C(N)C=CN1C2OC(C(O)C2
    O)CI; C1=CN(C(=O)N=C1N)C2C(C(C(O2)CI)O)O
    ; NC1=NC(=O)N(C=C1)[CH]2O[CH](CI)[CH](O)
    [CH]2O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](C
    I)[C@@H](O)[C@H]2O    		 5'-deoxy-5'-iodocytidine
    24076 I5B
    CHEMBL5081397    		 4 C19 H21 N5 O2 InChI=1S/C19H21N5O2/c1-23
    -7-9-24(10-8-23)19(25)18-
    15-12-17(26-2)14(11-16(15
    )21-22-18)13-3-5-20-6-4-1
    3/h3-6,11-12H,7-10H2,1-2H
    3,(H,21,22);
    IOMWELPPYPWWGO-UHFFFAOYSA-N    		 CN1CCN(CC1)C(=O)c2c3cc(c(cc3[nH]n2)c4ccn
    cc4)OC; COc1cc2c([nH]nc2C(=O)N3CCN(C)CC3
    )cc1c4ccncc4    		 (5-methoxy-6-pyridin-4-yl-1~{H}-indazol-3-yl)-(4-methylpiperazin-1-yl)methanone
    24077 I5C 0 C9 H13 I N3 O7 P InChI=1/C9H13IN3O7P/c10-4
    -2-13(9(15)12-8(4)11)7-1-
    5(14)6(20-7)3-19-21(16,17
    )18/h2,5-7,14H,1,3H2,(H2,
    11,12,15)(H2,16,17,18)/t5
    -,6+,7+/m0/s1/f/h16-17H,1
    1H2;
    JYCZFDPCUJKMMG-PSXLHVPUDA    		 C1C(C(OC1N2C=C(C(=NC2=O)N)I)COP(=O)(O)O)
    O; NC1=NC(=O)N(C=C1I)[C@H]2C[C@H](O)[C@@
    H](CO[P](O)(O)=O)O2; IC=1C(=NC(=O)N(C=1)
    C2OC(C(O)C2)COP(=O)(O)O)N; NC1=NC(=O)N(C
    =C1I)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2;
    C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)
    I)COP(=O)(O)O)O    		 5-IODO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    24078 I5D
    CHEMBL4202825
    ZINC000034641324    		 2 C19 H17 N5 O2 S InChI=1S/C19H17N5O2S/c20-
    7-14-17(12-3-5-13(6-4-12)
    26-9-11-1-2-11)15(8-21)19
    (24-18(14)23)27-10-16(22)
    25/h3-6,11H,1-2,9-10H2,(H
    2,22,25)(H2,23,24);
    ZTYHZMAZUWOXNC-UHFFFAOYSA-N    		 NC(=O)CSc1nc(N)c(C#N)c(c2ccc(OCC3CC3)cc2
    )c1C#N; c1cc(ccc1c2c(c(nc(c2C#N)SCC(=O)N
    )N)C#N)OCC3CC3    		 2-[6-azanyl-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylethanamide
    24079 I5E 1 C52 H63 N7 O9 InChI=1S/C52H63N7O9/c53-2
    5-29-68-30-27-55-49(65)43
    -23-26-54-45(60)20-21-47(
    62)59-28-6-24-52(35-59,33
    -38-7-2-1-3-8-38)51(67)58
    -44(50(66)56-34-42-10-5-4
    -9-41(42)32-46(61)57-43)3
    1-37-13-18-40(19-14-37)39
    -16-11-36(12-17-39)15-22-
    48(63)64/h1-5,7-14,16-19,
    43-44H,6,15,20-35,53H2,(H
    ,54,60)(H,55,65)(H,56,66)
    (H,57,61)(H,58,67)(H,63,6
    4)/t43-,44-,52-/m0/s1;
    RBJUTCZBSRWOIA-UZDXTUGZSA-N    		 O=C(O)CCc1ccc(cc1)c1ccc(cc1)CC1NC(=O)C2(
    CCCN(C2)C(=O)CCC(=O)NCCC(NC(=O)Cc2ccccc2
    CNC1=O)C(=O)NCCOCCN)Cc1ccccc1; NCCOCCNC(
    =O)[C@@H]1CCNC(=O)CCC(=O)[N@@]2CCC[C@@](
    C2)(Cc3ccccc3)C(=O)N[C@@H](Cc4ccc(cc4)c5
    ccc(CCC(O)=O)cc5)C(=O)NCc6ccccc6CC(=O)N1
    ; c1ccc(cc1)C[C@@]23CCCN(C2)C(=O)CCC(=O)
    NCC[C@H](NC(=O)Cc4ccccc4CNC(=O)[C@@H](NC
    3=O)Cc5ccc(cc5)c6ccc(cc6)CCC(=O)O)C(=O)N
    CCOCCN; NCCOCCNC(=O)[CH]1CCNC(=O)CCC(=O)
    [N]2CCC[C](C2)(Cc3ccccc3)C(=O)N[CH](Cc4c
    cc(cc4)c5ccc(CCC(O)=O)cc5)C(=O)NCc6ccccc
    6CC(=O)N1; c1ccc(cc1)CC23CCCN(C2)C(=O)CC
    C(=O)NCCC(NC(=O)Cc4ccccc4CNC(=O)C(NC3=O)
    Cc5ccc(cc5)c6ccc(cc6)CCC(=O)O)C(=O)NCCOC
    CN    		 3-(4'-{[(4S,7S,11R,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,13,14,15,16,17,18,19,20,21,22-icosahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)propanoic acid
    24080 I5F
    ZINC000026443978    		 2 C8 H5 N3 O S InChI=1S/C8H5N3OS/c12-5-1
    -2-6-7(3-5)13-8-10-9-4-11
    (6)8/h1-4,12H;
    IWIXTZQBCXYDRG-UHFFFAOYSA-N    		 Oc1ccc2n3cnnc3sc2c1; c1cc2c(cc1O)sc3n2cn
    n3    		 [1,2,4]triazolo[3,4-b][1,3]benzothiazol-6-ol
    24081 I5G 2 C23 H20 Cl2 N4 O3 InChI=1S/C23H20Cl2N4O3/c1
    -32-20-9-16-12(4-5-27-22(
    16)25)6-17(20)23(31)29-21
    (19-8-15(30)11-28-19)13-2
    -3-14(10-26)18(24)7-13/h2
    -7,9,15,19,21,28,30H,8,11
    H2,1H3,(H,29,31)/t15-,19+
    ,21-/m0/s1;
    UUZDBTHUOQZIJF-DLVCFXQMSA-N    		 COc1cc2c(ccnc2Cl)cc1C(=O)NC(c3ccc(c(c3)C
    l)C#N)C4CC(CN4)O; COc1cc2c(Cl)nccc2cc1C(
    =O)N[CH]([CH]3C[CH](O)CN3)c4ccc(C#N)c(Cl
    )c4; COc1cc2c(Cl)nccc2cc1C(=O)N[C@H]([C@
    H]3C[C@H](O)CN3)c4ccc(C#N)c(Cl)c4; COc1c
    c2c(ccnc2Cl)cc1C(=O)N[C@@H](c3ccc(c(c3)C
    l)C#N)[C@H]4C[C@@H](CN4)O    		 1-chloranyl-~{N}-[(~{S})-(3-chloranyl-4-cyano-phenyl)-[(2~{R},4~{S})-4-oxidanylpyrrolidin-2-yl]methyl]-7-methoxy-isoquinoline-6-carboxamide
    24082 I5H
    CHEMBL1958130
    ZINC000001682922    		 1 C12 H11 N3 O2 InChI=1S/C12H11N3O2/c16-1
    1-10(14-12(17)15-11)5-7-6
    -13-9-4-2-1-3-8(7)9/h1-4,
    6,10,13H,5H2,(H2,14,15,16
    ,17)/t10-/m0/s1;
    RUUREKIGAKIKIL-JTQLQIEISA-N    		 c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)NC(=O)N3
    ; O=C1NC(=O)C(N1)Cc2cnc3ccccc23; c1ccc2c
    (c1)c(c[nH]2)CC3C(=O)NC(=O)N3; O=C1N[CH]
    (Cc2c[nH]c3ccccc23)C(=O)N1; O=C1N[C@@H](
    Cc2c[nH]c3ccccc23)C(=O)N1    		 (5S)-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
    24083 I5I
    CHEMBL1256146
    ZINC000000025670    		 6 C12 H9 N3 O S InChI=1S/C12H9N3OS/c17-7-
    15-9-1-2-10-8(5-9)6-11(16
    -10)12-13-3-4-14-12/h1-2,
    5-6H,3-4H2,(H,13,14);
    RUDBUHTXVGVWTA-UHFFFAOYSA-N    		 c1cc2c(cc1N=C=S)cc(o2)C3=NCCN3; S=C=N\c3
    cc1c(oc(c1)C2=NCCN2)cc3; S=C=Nc1ccc2oc(c
    c2c1)C3=NCCN3    		 2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole;
    2-(imidazolin-2-yl)-5-isothiocyanatobenzofuran
    24084 I5J 1 C44 H55 N7 O7 InChI=1S/C44H55N7O7/c1-31
    -9-7-12-33(25-31)26-37-42
    (56)48-29-35-14-6-5-13-34
    (35)27-39(53)49-36(41(55)
    47-21-24-58-23-19-45)17-2
    0-46-38(52)15-16-40(54)51
    -22-8-18-44(30-51,43(57)5
    0-37)28-32-10-3-2-4-11-32
    /h2-7,9-16,25,36-37H,8,17
    -24,26-30,45H2,1H3,(H,46,
    52)(H,47,55)(H,48,56)(H,4
    9,53)(H,50,57)/b16-15+/t3
    6-,37-,44-/m0/s1;
    NBKOHEQKNLWGFV-UOUKTGDDSA-N    		 Cc1cccc(C[CH]2NC(=O)[C]3(CCC[N](C3)C(=O)
    C=CC(=O)NCC[CH](NC(=O)Cc4ccccc4CNC2=O)C(
    =O)NCCOCCN)Cc5ccccc5)c1; Cc1cccc(C[C@@H]
    2NC(=O)[C@@]3(CCC[N@](C3)C(=O)\C=C\C(=O)
    NCC[C@H](NC(=O)Cc4ccccc4CNC2=O)C(=O)NCCO
    CCN)Cc5ccccc5)c1; Cc1cccc(c1)CC1NC(=O)C2
    (CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2cccc
    c2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1; Cc1cccc
    (c1)C[C@H]2C(=O)NCc3ccccc3CC(=O)N[C@@H](
    CCNC(=O)/C=C/C(=O)N4CCC[C@](C4)(C(=O)N2)
    Cc5ccccc5)C(=O)NCCOCCN; Cc1cccc(c1)CC2C(
    =O)NCc3ccccc3CC(=O)NC(CCNC(=O)C=CC(=O)N4
    CCCC(C4)(C(=O)N2)Cc5ccccc5)C(=O)NCCOCCN    		 (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(3-methylphenyl)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
    24085 I5K 1 C16 H18 N2 O InChI=1S/C16H18N2O/c1-10-
    15-13(7-2-3-8-14(15)19)16
    (18-10)11-5-4-6-12(17)9-1
    1/h4-6,9,18H,2-3,7-8,17H2
    ,1H3;
    FRCOUOQCUILHQF-UHFFFAOYSA-N    		 Cc1[nH]c(c2CCCCC(=O)c12)c3cccc(N)c3; Cc1
    c2c(c([nH]1)c3cccc(c3)N)CCCCC2=O    		 1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one
    24086 I5L 1 C18 H14 O3 InChI=1S/C18H14O3/c1-12(1
    1-19)4-2-5-13-6-3-7-15-16
    -10-14(20)8-9-17(16)21-18
    (13)15/h2-11,20H,1H3/b5-2
    -,12-4-;
    FWMQKXGLKVAFDC-FYOBGJLRSA-N    		 CC(=CC=Cc1cccc2c1oc3c2cc(cc3)O)C=O; CC(\
    C=O)=C\C=C/c1cccc2c1oc3ccc(O)cc23; CC(C=
    O)=CC=Cc1cccc2c1oc3ccc(O)cc23; C/C(=C/C=
    C\c1cccc2c1oc3c2cc(cc3)O)/C=O    		 (2~{Z},4~{Z})-2-methyl-5-(8-oxidanyldibenzofuran-4-yl)penta-2,4-dienal
    24087 I5M 5 C27 H44 N9 O11 P S2 InChI=1S/C27H44N9O11PS2/c
    1-27(2,12-46-48(42)43)22(
    40)25(41)31-7-5-18(37)30-
    8-9-49-17(15-4-3-6-29-15)
    11-50(44,45)35-10-16-20(3
    8)21(39)26(47-16)36-14-34
    -19-23(28)32-13-33-24(19)
    36/h13-17,20-22,26,29,35,
    38-40H,3-12H2,1-2H3,(H,30
    ,37)(H,31,41)(H2,28,32,33
    )/t15-,16+,17+,20+,21+,22
    -,26+/m0/s1;
    UUZQPBPCNSKBOR-LCZLERPASA-N    		 CC(C)(CO[P](=O)=O)[C@@H](O)C(=O)NCCC(=O)
    NCCS[C@H](C[S](=O)(=O)NC[C@H]1O[C@H]([C@
    H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@@H]4CC
    CN4; O=P(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)NC
    CSC(CS(=O)(=O)NCC1OC(n2cnc3c(N)ncnc32)C(
    O)C1O)C1CCCN1; CC(C)(COP(=O)=O)C(C(=O)NC
    CC(=O)NCCSC(CS(=O)(=O)NCC1C(C(C(O1)n2cnc
    3c2ncnc3N)O)O)C4CCCN4)O; CC(C)(COP(=O)=O
    )[C@H](C(=O)NCCC(=O)NCCS[C@H](CS(=O)(=O)
    NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2n
    cnc3N)O)O)[C@@H]4CCCN4)O; CC(C)(CO[P](=O
    )=O)[CH](O)C(=O)NCCC(=O)NCCS[CH](C[S](=O
    )(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(
    N)ncnc23)[CH]4CCCN4    		 5'-deoxy-5'-({(2S)-2-({2-[(N-{(2R)-4-[(dioxo-lambda~5~-phosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-2-[(2S)-pyrrolidin-2-yl]ethanesulfonyl}amino)adenosine
    24088 I5N
    CHEMBL5091113    		 4 C22 H26 F N5 InChI=1S/C22H26FN5/c1-12-
    7-15(8-13(2)25-12)17-10-2
    1-18(9-16(17)14-3-4-14)22
    (28-27-21)26-20-5-6-24-11
    -19(20)23/h7-10,14,19-20,
    24H,3-6,11H2,1-2H3,(H2,26
    ,27,28)/t19-,20-/m1/s1;
    JUSJRQVEHUHMRQ-WOJBJXKFSA-N    		 Cc1cc(cc(C)n1)c2cc3[nH]nc(N[CH]4CCNC[CH]
    4F)c3cc2C5CC5; Cc1cc(cc(n1)C)c2cc3c(cc2C
    4CC4)c(n[nH]3)NC5CCNCC5F; Cc1cc(cc(n1)C)
    c2cc3c(cc2C4CC4)c(n[nH]3)N[C@@H]5CCNC[C@
    H]5F; Cc1cc(cc(C)n1)c2cc3[nH]nc(N[C@@H]4
    CCNC[C@H]4F)c3cc2C5CC5    		 5-cyclopropyl-6-(2,6-dimethylpyridin-4-yl)-~{N}-[(3~{R},4~{R})-3-fluoranylpiperidin-4-yl]-1~{H}-indazol-3-amine
    24089 I5O 2 C25 H24 B F2 N4 O2 InChI=1S/C25H24BF2N4O2/c1
    -16-13-18(3)30-24(16)23(2
    5-17(2)14-19(4)31(25)26(3
    0,27)28)21-9-11-29(12-10-
    21)15-20-5-7-22(8-6-20)32
    (33)34/h5-14H,15H2,1-4H3/
    q+1;
    SSXQFDMKTYXSAZ-UHFFFAOYSA-N    		 [B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)c4cc
    [n+](cc4)Cc5ccc(cc5)N(=O)=O)C)C)(F)F; Cc
    1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C
    2c4cc[n+](Cc5ccc(cc5)[N](=O)=O)cc4    		 2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-8-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaene
    24090 I5P
    DB03344
    ZINC000253803467    		 2 C6 H17 O21 P5 InChI=1S/C6H17O21P5/c7-1-
    2(23-28(8,9)10)4(25-30(14
    ,15)16)6(27-32(20,21)22)5
    (26-31(17,18)19)3(1)24-29
    (11,12)13/h1-7H,(H2,8,9,1
    0)(H2,11,12,13)(H2,14,15,
    16)(H2,17,18,19)(H2,20,21
    ,22)/t1-,2-,3-,4+,5+,6+/m
    0/s1;
    CTPQAXVNYGZUAJ-ADOSBGCESA-N    		 O[C@H]1[C@H](O[P](O)(O)=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; C1([C@@H]([C@H]
    (C([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP
    (=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O; O=P(OC
    1C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C(OP(=O)(
    O)O)C1OP(=O)(O)O)(O)O; C1(C(C(C(C(C1OP(=
    O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)
    OP(=O)(O)O)O; O[CH]1[CH](O[P](O)(O)=O)[C
    H](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O
    [P](O)(O)=O)[CH]1O[P](O)(O)=O    		 INOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE
    24091 I5Q
    ZINC000001609005    		 1 C4 H10 O2 InChI=1S/C4H10O2/c1-2-4(6
    )3-5/h4-6H,2-3H2,1H3/t4-/
    m0/s1;
    BMRWNKZVCUKKSR-BYPYZUCNSA-N    		 CC[C@H](O)CO; CC[CH](O)CO; CCC(O)CO; CCC
    (CO)O; CC[C@@H](CO)O    		 (2S)-butane-1,2-diol
    24092 I5R
    CHEMBL3969394
    ZINC000095920898    		 4 C16 H14 N4 O InChI=1S/C16H14N4O/c21-16
    -14(19-13-6-3-7-17-15(13)
    20-16)8-10-9-18-12-5-2-1-
    4-11(10)12/h1-7,9,14,18-1
    9H,8H2,(H,17,20,21)/t14-/
    m1/s1;
    DNASGFXXJPEUMJ-CQSZACIVSA-N    		 O=C1Nc2ncccc2N[CH]1Cc3c[nH]c4ccccc34; O=
    C2Nc1ncccc1NC2Cc4c3ccccc3nc4; c1ccc2c(c1
    )c(c[nH]2)C[C@@H]3C(=O)Nc4c(cccn4)N3; O=
    C1Nc2ncccc2N[C@@H]1Cc3c[nH]c4ccccc34; c1
    ccc2c(c1)c(c[nH]2)CC3C(=O)Nc4c(cccn4)N3    		 (2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one
    24093 I5S
    CHEMBL227381
    DB07947
    ZINC000003986659    		 3 C20 H22 Cl N3 O3 S InChI=1S/C20H22ClN3O3S/c2
    1-18-6-4-16(5-7-18)15-27-
    13-12-22-10-11-24-28(25,2
    6)20-3-1-2-17-14-23-9-8-1
    9(17)20/h1-9,14,22,24H,10
    -13,15H2;
    AUHWQSZMVMMRLM-UHFFFAOYSA-N    		 Clc1ccc(COCCNCCN[S](=O)(=O)c2cccc3cnccc2
    3)cc1; c1cc2cnccc2c(c1)S(=O)(=O)NCCNCCOC
    c3ccc(cc3)Cl; Clc1ccc(cc1)COCCNCCNS(=O)(
    =O)c2cccc3c2ccnc3    		 ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE
    24094 I5T
    CHEMBL496189
    ZINC000040952819    		 1 C23 H24 N2 O3 InChI=1S/C23H24N2O3/c26-2
    0-15-23(28-21-9-5-4-8-17(
    20)21)10-12-25(13-11-23)2
    2(27)24-19-14-18(19)16-6-
    2-1-3-7-16/h1-9,18-19H,10
    -15H2,(H,24,27)/t18-,19+/
    m1/s1;
    SWEAYHBSAXRXDZ-MOPGFXCFSA-N    		 c1ccc(cc1)[C@H]2C[C@@H]2NC(=O)N3CCC4(CC3
    )CC(=O)c5ccccc5O4; O=C1CC2(CCN(CC2)C(=O)
    N[CH]3C[CH]3c4ccccc4)Oc5ccccc15; O=C1CC2
    (CCN(CC2)C(=O)N[C@H]3C[C@@H]3c4ccccc4)Oc
    5ccccc15; c1ccc(cc1)C2CC2NC(=O)N3CCC4(CC
    3)CC(=O)c5ccccc5O4    		 4-oxidanylidene-N-[(1S,2R)-2-phenylcyclopropyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
    24095 I5U
    CHEMBL3325609
    ZINC000098209016    		 6 C27 H29 N5 O2 S2 InChI=1S/C27H29N5O2S2/c28
    -15-23(34-17-20-6-2-8-22(
    14-20)32-27(30)25-10-4-12
    -36-25)18-33-16-19-5-1-7-
    21(13-19)31-26(29)24-9-3-
    11-35-24/h1-14,23H,15-18,
    28H2,(H2,29,31)(H2,30,32)
    /t23-/m1/s1;
    KEUPBLDQGUHFOB-HSZRJFAPSA-N    		 NC[C@H](COCc1cccc(NC(=N)c2sccc2)c1)OCc3c
    ccc(c3)N=C(N)c4sccc4; NC[CH](COCc1cccc(N
    C(=N)c2sccc2)c1)OCc3cccc(c3)N=C(N)c4sccc
    4; N(/c1cc(ccc1)COC(CN)COCc3cccc(NC(=[N@
    H])c2sccc2)c3)=C(\N)c4sccc4; [H]/N=C(\c1
    cccs1)/Nc2cccc(c2)COC[C@@H](CN)OCc3cccc(
    c3)/N=C(\c4cccs4)/N; c1cc(cc(c1)NC(=N)c2
    cccs2)COCC(CN)OCc3cccc(c3)N=C(c4cccs4)N    		 N',N'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide
    24096 I5W 2 C22 H18 O3 InChI=1S/C22H18O3/c1-15-7
    -10-18(17-5-3-2-4-6-17)14
    -19(15)20-13-16(8-11-21(2
    0)23)9-12-22(24)25/h2-14,
    23H,1H3,(H,24,25)/b12-9+;
    ZVBMBUNLXBSQPU-FMIVXFBMSA-N    		 Cc1ccc(cc1c2cc(ccc2O)C=CC(=O)O)c3ccccc3;
    Cc1ccc(cc1c2cc(\C=C\C(O)=O)ccc2O)c3cccc
    c3; Cc1ccc(cc1c2cc(ccc2O)/C=C/C(=O)O)c3c
    cccc3; Cc1ccc(cc1c2cc(C=CC(O)=O)ccc2O)c3
    ccccc3    		 (~{E})-3-[3-(2-methyl-5-phenyl-phenyl)-4-oxidanyl-phenyl]prop-2-enoic acid
    24097 I5X
    CHEMBL5286306    		 2 C23 H28 N4 O2 S InChI=1S/C23H28N4O2S/c1-1
    3-19-17(11-23(2,3)12-18(1
    9)28)24-20(13)22(29)27-16
    (9-10-30-4)21-25-14-7-5-6
    -8-15(14)26-21/h5-8,16,24
    H,9-12H2,1-4H3,(H,25,26)(
    H,27,29)/t16-/m0/s1;
    MANBWNSTKHJLJI-INIZCTEOSA-N    		 CSCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c
    1C)c3[nH]c4ccccc4n3; Cc1c2c([nH]c1C(=O)N
    C(CCSC)c3[nH]c4ccccc4n3)CC(CC2=O)(C)C; C
    c1c2c([nH]c1C(=O)N[C@@H](CCSC)c3[nH]c4cc
    ccc4n3)CC(CC2=O)(C)C; CSCC[C@H](NC(=O)c1
    [nH]c2CC(C)(C)CC(=O)c2c1C)c3[nH]c4ccccc4
    n3    		 ~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide
    24098 I5Y 3 C43 H52 N8 O6 S InChI=1S/C43H52N8O6S/c44-
    29-33-8-10-34(11-9-33)30-
    45-42(54)38-27-31-12-16-3
    6(17-13-31)47-41(53)20-22
    -51-25-23-50(24-26-51)21-
    4-7-40(52)46-35-18-14-32(
    15-19-35)28-39(43(55)48-3
    8)49-58(56,57)37-5-2-1-3-
    6-37/h1-3,5-6,8-19,38-39,
    49H,4,7,20-30,44H2,(H,45,
    54)(H,46,52)(H,47,53)(H,4
    8,55)/t38-,39+/m0/s1;
    IXYFBSOJHOQEEZ-ZESVVUHVSA-N    		 c1ccc(cc1)S(=O)(=O)NC2Cc3ccc(cc3)NC(=O)C
    CCN4CCN(CCC(=O)Nc5ccc(cc5)CC(NC2=O)C(=O)
    NCc6ccc(cc6)CN)CC4; NCc1ccc(CNC(=O)[C@@H
    ]2Cc3ccc(NC(=O)CCN4CCN(CCCC(=O)Nc5ccc(C[
    C@@H](N[S](=O)(=O)c6ccccc6)C(=O)N2)cc5)C
    C4)cc3)cc1; NCc1ccc(CNC(=O)[CH]2Cc3ccc(N
    C(=O)CCN4CCN(CCCC(=O)Nc5ccc(C[CH](N[S](=
    O)(=O)c6ccccc6)C(=O)N2)cc5)CC4)cc3)cc1;
    NCc1ccc(cc1)CNC(=O)C1Cc2ccc(NC(=O)CCN3CC
    N(CCCC(=O)Nc4ccc(CC(NS(=O)(=O)c5ccccc5)C
    (=O)N1)cc4)CC3)cc2; c1ccc(cc1)S(=O)(=O)N
    [C@@H]2Cc3ccc(cc3)NC(=O)CCCN4CCN(CCC(=O)
    Nc5ccc(cc5)C[C@H](NC2=O)C(=O)NCc6ccc(cc6
    )CN)CC4    		 (6S,9R,20R,23S)-N-{[4-(aminomethyl)phenyl]methyl}-20-[(benzenesulfonyl)amino]-3,13,21-trioxo-2,6,9,14,22-pentaazatetracyclo[23.2.2.2~6,9~.2~15,18~]tritriaconta-1(27),15,17,25,28,30-hexaene-23-carboxamide
    24099 I5Z
    CHEMBL5192478
    ZINC000096300508    		 2 C7 H8 N2 O2 InChI=1S/C7H8N2O2/c10-6-3
    -5(4-1-2-4)8-7(11)9-6/h3-
    4H,1-2H2,(H2,8,9,10,11);
    ABHXYFPEQCXJJJ-UHFFFAOYSA-N    		 C1CC1C2=CC(=O)NC(=O)N2; O=C1NC(=O)C=C(N1
    )C2CC2    		 6-cyclopropyl-1H-pyrimidine-2,4-dione
    24100 I60 14 C17 H29 N7 O8 InChI=1S/C17H29N7O8/c18-3
    -1-2-8(27)21-11-12(28)13(
    32-16(19)30)7(5-25)31-15(
    11)24-17-22-9-6(26)4-20-1
    4(29)10(9)23-17/h6-7,9-13
    ,15,25-26,28H,1-5,18H2,(H
    2,19,30)(H,20,29)(H,21,27
    )(H2,22,23,24)/t6-,7-,9-,
    10+,11-,12+,13+,15-/m1/s1;
    UHTCYHBBFSVFGP-JUFPZOJRSA-N    		 C1[C@H]([C@@H]2[C@@H](C(=O)N1)N/C(=N/[C@
    H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O
    )N)O)NC(=O)CCCN)/N2)O; NCCCC(=O)N[C@@H]1
    [C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1
    N=C2N[C@@H]3[C@H](O)CNC(=O)[C@H]3N2; C1C
    (C2C(C(=O)N1)NC(=NC3C(C(C(C(O3)CO)OC(=O)
    N)O)NC(=O)CCCN)N2)O; NCCCC(=O)N[CH]1[CH]
    (O)[CH](OC(N)=O)[CH](CO)O[CH]1N=C2N[CH]3
    [CH](O)CNC(=O)[CH]3N2    		 [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(~{E})-[(3~{a}~{S},7~{R},7~{a}~{S})-7-oxidanyl-4-oxidanylidene-3,3~{a},5,6,7,7~{a}-hexahydro-1~{H}-imidazo[4,5-c]pyridin-2-ylidene]amino]-5-(4-azanylbutanoylamino)-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl] carbamate
    24101 I61 0 C34 H44 O9 InChI=1S/C34H44O9/c1-15(9
    -8-10-40-20(6)35)26-16(2)
    11-25-28(29(26)37)34(32(3
    9)43-25)14-33-17(3)12-24-
    22(18(4)31(38)42-24)13-23
    (33)19(5)27(34)30(33)41-2
    1(7)36/h15,17,22,24-25,27
    -30,37H,4,8-14H2,1-3,5-7H
    3/t15-,17-,22+,24-,25+,27
    -,28+,29+,30-,33-,34-/m1/
    s1;
    FPZMKWNKHQRDMW-DIZHKUDKSA-N    		 C[CH](CCCOC(C)=O)C1=C(C)C[CH]2OC(=O)[C]3
    (C[C]45[CH](C)C[CH]6OC(=O)C(=C)[CH]6CC4=
    C(C)[CH]3[CH]5OC(C)=O)[CH]2[CH]1O; C[C@H
    ](CCCOC(C)=O)C1=C(C)C[C@@H]2OC(=O)[C@@]3
    (C[C@@]45[C@H](C)C[C@H]6OC(=O)C(=C)[C@@H
    ]6CC4=C(C)[C@@H]3[C@H]5OC(C)=O)[C@@H]2[C
    @H]1O; CC(=O)OC1C2C(C)=C3CC4C(=C)C(=O)OC
    4CC(C)C31CC12C(=O)OC2CC(C)=C(C(O)C21)C(C
    )CCCOC(C)=O; CC1CC2C(CC3=C(C4C(C13CC45C6
    C(CC(=C(C6O)C(C)CCCOC(=O)C)C)OC5=O)OC(=O
    )C)C)C(=C)C(=O)O2; C[C@@H]1C[C@@H]2[C@@H
    ](CC3=C([C@@H]4[C@H]([C@]13C[C@]45[C@H]6
    [C@H](CC(=C([C@@H]6O)[C@H](C)CCCOC(=O)C)
    C)OC5=O)OC(=O)C)C)C(=C)C(=O)O2    		 Inulanolide A
    24102 I62 2 C15 H22 N3 O3 InChI=1S/C15H21N3O3/c1-4-
    17(5-2)10-6-9-16-15(19)13
    -8-7-12(3)14(11-13)18(20)
    21/h6-8,10-11H,4-5,9H2,1-
    3H3,(H-,16,19,20,21)/p+1/
    b10-6+;
    GTWFMEPPTBDZDY-UXBLZVDNSA-O    		 CCN(CC)C=CCNC(=O)c1ccc(c(c1)[N+](=O)O)C;
    CCN(CC)/C=C/CNC(=O)c1ccc(C)c(c1)[N+](O)
    =O; CCN(CC)/C=C/CNC(=O)c1ccc(c(c1)[N+](=
    O)O)C; CCN(CC)C=CCNC(=O)c1ccc(C)c(c1)[N+
    ](O)=O    		 ~{N}-[(~{E})-3-(diethylamino)prop-2-enyl]-4-methyl-3-nitro-benzamide
    24103 I63
    CHEMBL321022
    ZINC000026938450    		 3 C32 H41 N O9 InChI=1S/C32H41NO9/c1-6-3
    2(2,3)29(36)30(37)33-17-8
    -7-12-24(33)31(38)42-25(2
    2-10-9-11-23(19-22)41-20-
    28(34)35)15-13-21-14-16-2
    6(39-4)27(18-21)40-5/h9-1
    1,14,16,18-19,24-25H,6-8,
    12-13,15,17,20H2,1-5H3,(H
    ,34,35)/t24-,25+/m0/s1;
    CKUAMXWZIHXZJC-LOSJGSFVSA-N    		 CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc2c
    cc(c(c2)OC)OC)c3cccc(c3)OCC(=O)O; CCC(C)
    (C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc
    2ccc(c(c2)OC)OC)c3cccc(c3)OCC(=O)O; CCC(
    C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](C
    Cc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3; CC
    C(C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)O[CH](C
    Cc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3; O=
    C(C(=O)C(C)(C)CC)N3C(C(=O)OC(c1cccc(OCC(
    =O)O)c1)CCc2ccc(OC)c(OC)c2)CCCC3    		 {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
    24104 I64 1 C25 H39 N5 O6 InChI=1S/C25H39N5O6/c1-6-
    21(32)30(13-12-20(26)31)2
    9-23(33)19(14-16(2)3)27-2
    4(34)22(17(4)5)28-25(35)3
    6-15-18-10-8-7-9-11-18/h7
    -11,16-17,19,22H,6,12-15H
    2,1-5H3,(H2,26,31)(H,27,3
    4)(H,28,35)(H,29,33)/t19-
    ,22-/m0/s1;
    KUUJMWBAIGJHJP-UGKGYDQZSA-N    		 CCC(=O)N(CCC(N)=O)NC(=O)[CH](CC(C)C)NC(=
    O)[CH](NC(=O)OCc1ccccc1)C(C)C; CCC(=O)N(
    CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]
    (NC(=O)OCc1ccccc1)C(C)C; CCC(=O)N(CCC(=O
    )N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)
    NC(=O)OCc1ccccc1; CCC(=O)N(CCC(=O)N)NC(=
    O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)OCc1ccccc
    1; CCC(=O)N(CCC(N)=O)NC(=O)C(CC(C)C)NC(=
    O)C(NC(=O)OCc1ccccc1)C(C)C    		 benzyl [(2S)-1-({(2S)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-4-methyl-1-oxopentan-2-yl}amino)-3-methyl-1-oxobutan-2-yl]carbamate (non-preferred name)
    24105 I65 1 C31 H49 N5 O7 InChI=1S/C31H49N5O7/c1-6-
    26(38)36(18-17-25(32)37)3
    5-28(39)24(19-22-13-9-7-1
    0-14-22)33-29(40)27(21(2)
    43-31(3,4)5)34-30(41)42-2
    0-23-15-11-8-12-16-23/h8,
    11-12,15-16,21-22,24,27H,
    6-7,9-10,13-14,17-20H2,1-
    5H3,(H2,32,37)(H,33,40)(H
    ,34,41)(H,35,39)/t21-,24+
    ,27+/m1/s1;
    OLDUWPOLRQOLGJ-QURRFSBHSA-N    		 CCC(=O)N(CCC(=O)N)NC(=O)[C@H](CC1CCCCC1)
    NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OCc
    2ccccc2; CCC(=O)N(CCC(N)=O)NC(=O)[CH](CC
    1CCCCC1)NC(=O)[CH](NC(=O)OCc2ccccc2)[CH]
    (C)OC(C)(C)C; CCC(=O)N(CCC(N)=O)NC(=O)C(
    NC(=O)C(NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C
    C1CCCCC1; CCC(=O)N(CCC(=O)N)NC(=O)C(CC1C
    CCCC1)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OCc2cc
    ccc2; CCC(=O)N(CCC(N)=O)NC(=O)[C@H](CC1C
    CCCC1)NC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@
    H](C)OC(C)(C)C    		 benzyl [(2S,3R)-1-({(2S)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)
    24106 I66
    CHEMBL1586798
    ZINC000002667116    		 2 C22 H23 N O4 InChI=1S/C22H23NO4/c1-2-2
    6-22(25)20-19-16(14-23-12
    -6-7-13-23)17(24)10-11-18
    (19)27-21(20)15-8-4-3-5-9
    -15/h3-5,8-11,24H,2,6-7,1
    2-14H2,1H3;
    VIMMVCAKDVTEMS-UHFFFAOYSA-N    		 CCOC(=O)c1c2c(ccc(c2CN3CCCC3)O)oc1c4cccc
    c4; CCOC(=O)c1c(oc2ccc(O)c(CN3CCCC3)c12)
    c4ccccc4; O=C(OCC)c1c3c(c(O)ccc3oc1c2ccc
    cc2)CN4CCCC4    		 ethyl 5-hydroxy-2-phenyl-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carboxylate
    24107 I67 3 C25 H31 N7 O S InChI=1S/C25H31N7OS/c1-3-
    20-21(13-26)24(32-10-4-9-
    31(2)11-12-32)30-25(22(20
    )14-27)34-17-19-7-5-18(6-
    8-19)16-29-23(33)15-28/h5
    -8H,3-4,9-12,15-17,28H2,1
    -2H3,(H,29,33);
    QPLFMVVUDGWTPG-UHFFFAOYSA-N    		 CCc1c(C#N)c(SCc2ccc(CNC(=O)CN)cc2)nc(N3C
    CCN(C)CC3)c1C#N; CCc1c(c(nc(c1C#N)SCc2cc
    c(cc2)CNC(=O)CN)N3CCCN(CC3)C)C#N; CN1CCC
    N(CC1)c1nc(SCc2ccc(CNC(=O)CN)cc2)c(C#N)c
    (CC)c1C#N    		 N-{[4-({[3,5-dicyano-4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)pyridin-2-yl]sulfanyl}methyl)phenyl]methyl}glycinamide
    24108 I68 2 C25 H47 N5 O5 InChI=1S/C25H47N5O5/c1-23
    (2,3)13-17(20(33)27-16(14
    -31)12-15-10-11-26-19(15)
    32)28-21(34)18(24(4,5)6)2
    9-22(35)30-25(7,8)9/h15-1
    8,31H,10-14H2,1-9H3,(H,26
    ,32)(H,27,33)(H,28,34)(H2
    ,29,30,35)/t15-,16-,17-,1
    8+/m0/s1;
    AXOUOMLRYWWRDK-XLAORIBOSA-N    		 CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)C
    (C(C)(C)C)NC(=O)NC(C)(C)C; CC(C)(C)C[CH]
    (NC(=O)[CH](NC(=O)NC(C)(C)C)C(C)(C)C)C(=
    O)N[CH](CO)C[CH]1CCNC1=O; CC(C)(C)C[C@H]
    (NC(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C
    (=O)N[C@H](CO)C[C@@H]1CCNC1=O; CC(C)(C)N
    C(=O)NC(C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCN
    C1=O)CO)C(C)(C)C; CC(C)(C)C[C@@H](C(=O)N
    [C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)[C@H](C(
    C)(C)C)NC(=O)NC(C)(C)C    		 N-(tert-butylcarbamoyl)-3-methyl-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
    24109 I69 1 C25 H43 N5 O5 InChI=1S/C25H43N5O5/c1-23
    (2,3)18(28-22(35)29-24(4,
    5)6)21(34)30-14-25(8-9-25
    )12-17(30)20(33)27-16(13-
    31)11-15-7-10-26-19(15)32
    /h15-18,31H,7-14H2,1-6H3,
    (H,26,32)(H,27,33)(H2,28,
    29,35)/t15-,16-,17-,18+/m
    0/s1;
    QPINBLRCPHAOCS-XLAORIBOSA-N    		 O=C(C(NC(=O)NC(C)(C)C)C(C)(C)C)N1CC2(CC2
    )CC1C(=O)NC(CC1CCNC1=O)CO; CC(C)(C)[C@@H
    ](C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C
    @@H]3CCNC3=O)CO)NC(=O)NC(C)(C)C; CC(C)(C
    )NC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=O
    )N[C@H](CO)C[C@@H]3CCNC3=O)C(C)(C)C; CC(
    C)(C)NC(=O)N[CH](C(=O)N1CC2(CC2)C[CH]1C(
    =O)N[CH](CO)C[CH]3CCNC3=O)C(C)(C)C; CC(C
    )(C)C(C(=O)N1CC2(CC2)CC1C(=O)NC(CC3CCNC3
    =O)CO)NC(=O)NC(C)(C)C    		 (6S)-5-{(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-5-azaspiro[2.4]heptane-6-carboxamide (non-preferred name)
    24110 I6A
    CHEMBL5080083    		 4 C14 H12 N2 O InChI=1S/C14H12N2O/c1-17-
    14-8-11-4-7-16-13(11)9-12
    (14)10-2-5-15-6-3-10/h2-9
    ,16H,1H3;
    CCGSQZWVGGCGET-UHFFFAOYSA-N    		 COc1cc2cc[nH]c2cc1c3ccncc3 5-methoxy-6-pyridin-4-yl-1~{H}-indole
    24111 I6C 1 C32 H34 F3 N7 O2 InChI=1S/C32H34F3N7O2/c1-
    3-40-10-12-41(13-11-40)18
    -21-14-24(32(33,34)35)17-
    25(15-21)36-31(44)23-5-4-
    20(2)26(16-23)27-8-9-29-3
    7-28(19-42(29)39-27)38-30
    (43)22-6-7-22/h4-5,8-9,14
    -17,19,22H,3,6-7,10-13,18
    H2,1-2H3,(H,36,44)(H,38,4
    3);
    QXTJBILZOATCLN-UHFFFAOYSA-N    		 CCN1CCN(CC1)Cc2cc(NC(=O)c3ccc(C)c(c3)c4c
    cc5nc(NC(=O)C6CC6)cn5n4)cc(c2)C(F)(F)F;
    CCN1CCN(CC1)Cc2cc(cc(c2)NC(=O)c3ccc(c(c3
    )c4ccc5nc(cn5n4)NC(=O)C6CC6)C)C(F)(F)F;
    FC(F)(F)c1cc(cc(CN2CCN(CC)CC2)c1)NC(=O)c
    1cc(c2ccc3nc(cn3n2)NC(=O)C2CC2)c(C)cc1    		 3-{(4S)-2-[(cyclopropanecarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}-4-methylbenzamide
    24112 I6D 2 C9 H7 N3 S InChI=1S/C9H7N3S/c1-6-2-3
    -8-7(4-6)12-5-10-11-9(12)
    13-8/h2-5H,1H3;
    AYAUSTLAUXOBIN-UHFFFAOYSA-N    		 Cc1ccc2c(c1)n3cnnc3s2; Cc1ccc2sc3nncn3c2
    c1    		 7-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
    24113 I6G
    ZINC000263621281    		 2 C11 H12 N2 O2 InChI=1S/C11H12N2O2/c1-6-
    7(2)13-11-9(15-3)5-4-8(14
    )10(11)12-6/h4-5,14H,1-3H
    3;
    YKNPPZPHWDKZHL-UHFFFAOYSA-N    		 Cc1c(nc2c(ccc(c2n1)O)OC)C; n1c2c(O)ccc(O
    C)c2nc(c1C)C; COc1ccc(O)c2nc(C)c(C)nc12    		 8-methoxy-2,3-dimethylquinoxalin-5-ol
    24114 I6H
    CHEMBL197
    DB14063
    ZINC000003812888    		 1 C27 H38 N2 O4 InChI=1S/C27H38N2O4/c1-20
    (2)27(19-28,22-10-12-24(3
    1-5)26(18-22)33-7)14-8-15
    -29(3)16-13-21-9-11-23(30
    -4)25(17-21)32-6/h9-12,17
    -18,20H,8,13-16H2,1-7H3/t
    27-/m1/s1;
    SGTNSNPWRIOYBX-HHHXNRCGSA-N    		 CC(C)[C@@](CCCN(C)CCc1ccc(c(c1)OC)OC)(C#
    N)c2ccc(c(c2)OC)OC; COc1ccc(CCN(C)CCC[C]
    (C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC; COc1
    ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c
    (OC)c2)cc1OC; CC(C)C(CCCN(C)CCc1ccc(c(c1
    )OC)OC)(C#N)c2ccc(c(c2)OC)OC    		 Dexverapamil
    24115 I6I 2 C32 H38 F N7 O12 InChI=1S/C32H38FN7O12/c33
    -18-15-16(3-1-2-13-40-14-
    12-19-26(40)28(46)39-32(3
    4)38-19)4-5-17(18)27(45)3
    7-22(31(51)52)7-10-24(42)
    35-20(29(47)48)6-9-23(41)
    36-21(30(49)50)8-11-25(43
    )44/h4-5,12,14-15,20-22H,
    1-3,6-11,13H2,(H,35,42)(H
    ,36,41)(H,37,45)(H,43,44)
    (H,47,48)(H,49,50)(H,51,5
    2)(H3,34,38,39,46)/t20-,2
    1+,22+/m0/s1;
    CLRLOXIKNFTIBU-BHDDXSALSA-N    		 NC1=NC(=O)c2n(CCCCc3ccc(c(F)c3)C(=O)N[C@
    H](CCC(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O
    )C(O)=O)C(O)=O)C(O)=O)ccc2N1; O=C(O)C(CC
    C(=O)O)NC(=O)CCC(NC(=O)CCC(NC(=O)c1ccc(c
    c1F)CCCCn1ccc2NC(N)=NC(=O)c21)C(=O)O)C(=
    O)O; c1cc(c(cc1CCCCn2ccc3c2C(=O)N=C(N3)N
    )F)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)
    C(=O)O)C(=O)O)C(=O)O; c1cc(c(cc1CCCCn2cc
    c3c2C(=O)N=C(N3)N)F)C(=O)N[C@H](CCC(=O)N
    [C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=
    O)O)C(=O)O; NC1=NC(=O)c2n(CCCCc3ccc(c(F)
    c3)C(=O)N[CH](CCC(=O)N[CH](CCC(=O)N[CH](
    CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)ccc2N1    		 N-{4-[4-(2-amino-4-oxo-1,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-D-gamma-glutamyl-L-gamma-glutamyl-D-glutamic acid
    24116 I6J 2 C19 H24 F2 N4 O4 InChI=1S/C19H24F2N4O4/c1-
    2-13-15(17(22)25-19(23)24
    -13)29-9-5-8-28-14-7-4-3-
    6-11(14)10-12(16(20)21)18
    (26)27/h3-4,6-7,12,16H,2,
    5,8-10H2,1H3,(H,26,27)(H4
    ,22,23,24,25)/t12-/m1/s1;
    UXIGBQRLXSDLOT-GFCCVEGCSA-N    		 CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CC(C(F)F)
    C(=O)O; CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[C
    @H](C(F)F)C(O)=O; CCc1nc(N)nc(N)c1OCCCOc
    2ccccc2C[CH](C(F)F)C(O)=O; CCc1nc(N)nc(N
    )c1OCCCOc1ccccc1CC(C(=O)O)C(F)F; CCc1c(c
    (nc(n1)N)N)OCCCOc2ccccc2C[C@H](C(F)F)C(=
    O)O    		 (2S)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid
    24117 I6K 0 C15 H9 Au Cl N9 InChI=1S/C15H9N9.Au.ClH/c
    1-4-16-10(17-5-1)13-22-14
    (11-18-6-2-7-19-11)24-15(
    23-13)12-20-8-3-9-21-12;;
    /h1-9H;;1H/q;+3;/p-1;
    OMUSLKQLSBGRIK-UHFFFAOYSA-M    		 Cl[Au@-]12[n+]3cccnc3c4nc(nc(c5nccc[n+]1
    5)[n+]24)c6ncccn6; Cl[Au-]12[n+]3cccnc3c
    4nc(nc(c5nccc[n+]15)[n+]24)c6ncccn6; c1c
    nc(nc1)c2nc-3[n+]4c(n2)-c5nccc[n+]5[Au-]
    4([n+]6c3nccc6)Cl    		 2,4,6-tris (2-pyrimidyl)-1,3,5-triazine gold(III) complex
    24118 I6L
    CHEMBL5284990    		 2 C24 H30 N4 O2 InChI=1S/C24H30N4O2/c1-5-
    6-9-17(22-26-15-10-7-8-11
    -16(15)27-22)28-23(30)21-
    14(2)20-18(25-21)12-24(3,
    4)13-19(20)29/h7-8,10-11,
    17,25H,5-6,9,12-13H2,1-4H
    3,(H,26,27)(H,28,30)/t17-
    /m0/s1;
    MLILCMJFXVXZFP-KRWDZBQOSA-N    		 CCCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c
    1C)c3[nH]c4ccccc4n3; CCCC[C@H](NC(=O)c1[
    nH]c2CC(C)(C)CC(=O)c2c1C)c3[nH]c4ccccc4n
    3; CCCCC(c1[nH]c2ccccc2n1)NC(=O)c3c(c4c(
    [nH]3)CC(CC4=O)(C)C)C; CCCC[C@@H](c1[nH]
    c2ccccc2n1)NC(=O)c3c(c4c([nH]3)CC(CC4=O)
    (C)C)C    		 ~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)pentyl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide
    24119 I6M
    CHEMBL5315991    		 4 C25 H30 Cl F N6 O3 InChI=1S/C25H30ClFN6O3/c2
    6-20-6-4-17(10-21(20)27)3
    1-23(35)24(36)32-22-16(11
    -30-25(28)29)9-15-8-14(3-
    5-19(15)22)12-33-7-1-2-18
    (33)13-34/h3-6,8,10,16,18
    ,22,34H,1-2,7,9,11-13H2,(
    H,31,35)(H,32,36)(H4,28,2
    9,30)/t16-,18-,22-/m1/s1;
    PDHLMXYSEXYAHU-RADWXHQJSA-N    		 NC(=N)NC[C@H]1Cc2cc(CN3CCC[C@@H]3CO)ccc2
    [C@@H]1NC(=O)C(=O)Nc4ccc(Cl)c(F)c4; NC(=
    N)NC[CH]1Cc2cc(CN3CCC[CH]3CO)ccc2[CH]1NC
    (=O)C(=O)Nc4ccc(Cl)c(F)c4; c1cc2c(cc1CN3
    CCCC3CO)CC(C2NC(=O)C(=O)Nc4ccc(c(c4)F)Cl
    )CNC(=N)N; [H]/N=C(/N)\NC[C@H]1Cc2cc(ccc
    2[C@@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CN4C
    CC[C@@H]4CO; Clc1ccc(cc1F)NC(=O)C(=O)NC1
    c2ccc(cc2CC1CNC(=N)N)CN1CCCC1CO    		 N~1~-[(1R,2R)-2-(carbamimidamidomethyl)-5-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2,3-dihydro-1H-inden-1-yl]-N~2~-(4-chloro-3-fluorophenyl)ethanediamide
    24120 I6O 0 C20 H27 N3 InChI=1S/C20H27N3/c1-3-8-
    16(9-4-1)14-23-15-19(17-1
    0-5-2-6-11-17)22-20(23)18
    -12-7-13-21-18/h2,5-6,10-
    11,15-16,18,21H,1,3-4,7-9
    ,12-14H2/t18-/m0/s1;
    YMIBXGQFWHXYCG-SFHVURJKSA-N    		 C1CCC(CC1)Cn2cc(nc2[CH]3CCCN3)c4ccccc4;
    c1ccc(cc1)c2cn(c(n2)C3CCCN3)CC4CCCCC4; C
    1CC(Cn2cc(nc2C2CCCN2)c2ccccc2)CCC1; c1cc
    c(cc1)c2cn(c(n2)[C@@H]3CCCN3)CC4CCCCC4;
    C1CCC(CC1)Cn2cc(nc2[C@@H]3CCCN3)c4ccccc4    		 1-(cyclohexylmethyl)-4-phenyl-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
    24121 I6P 0 C6 H18 O24 P6 InChI=1S/C6H18O24P6/c7-31
    (8,9)25-1-2(26-32(10,11)1
    2)4(28-34(16,17)18)6(30-3
    6(22,23)24)5(29-35(19,20)
    21)3(1)27-33(13,14)15/h1-
    6H,(H2,7,8,9)(H2,10,11,12
    )(H2,13,14,15)(H2,16,17,1
    8)(H2,19,20,21)(H2,22,23,
    24)/t1-,2-,3-,4+,5-,6-;
    IMQLKJBTEOYOSI-GPIVLXJGSA-N    		 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O
    )(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O;
    O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=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[P](O)(=O)O
    [C@@H]1[C@@H](O[P](O)(O)=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(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)
    (O)O)C1OP(=O)(O)O)(O)O    		 INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE;
    MYO-INOSITOL HEXAKISPHOSPHATE
    24122 I6Q
    CHEMBL5315445    		 4 C24 H29 Cl F N7 O2 InChI=1S/C24H29ClFN7O2/c2
    5-19-4-2-17(9-20(19)26)31
    -22(34)23(35)32-21-15(10-
    30-24(28)29)8-14-7-13(1-3
    -18(14)21)11-33-6-5-16(27
    )12-33/h1-4,7,9,15-16,21H
    ,5-6,8,10-12,27H2,(H,31,3
    4)(H,32,35)(H4,28,29,30)/
    t15-,16-,21-/m1/s1;
    UJGBLAVDKVSVBC-WHSLLNHNSA-N    		 c1cc2c(cc1CN3CCC(C3)N)CC(C2NC(=O)C(=O)Nc
    4ccc(c(c4)F)Cl)CNC(=N)N; [H]/N=C(\N)/NC[
    C@H]1Cc2cc(ccc2[C@@H]1NC(=O)C(=O)Nc3ccc(
    c(c3)F)Cl)CN4CC[C@H](C4)N; N[C@@H]1CCN(C
    1)Cc2ccc3[C@H](NC(=O)C(=O)Nc4ccc(Cl)c(F)
    c4)[C@@H](CNC(N)=N)Cc3c2; Clc1ccc(cc1F)N
    C(=O)C(=O)NC1c2ccc(cc2CC1CNC(=N)N)CN1CCC
    (N)C1; N[CH]1CCN(C1)Cc2ccc3[CH](NC(=O)C(
    =O)Nc4ccc(Cl)c(F)c4)[CH](CNC(N)=N)Cc3c2    		 N~1~-[(1R,2R)-5-{[(3R)-3-aminopyrrolidin-1-yl]methyl}-2-(carbamimidamidomethyl)-2,3-dihydro-1H-inden-1-yl]-N~2~-(4-chloro-3-fluorophenyl)ethanediamide
    24123 I6R
    CHEMBL5171838
    ZINC000001689128    		 2 C6 H8 N2 O2 InChI=1S/C6H8N2O2/c1-2-4-
    3-5(9)8-6(10)7-4/h3H,2H2,
    1H3,(H2,7,8,9,10);
    JKUXMZDHLUUPGG-UHFFFAOYSA-N    		 CCC1=CC(=O)NC(=O)N1 6-ethyl-1H-pyrimidine-2,4-dione
    24124 I6S
    CHEMBL5282496    		 2 C24 H31 N3 O3 InChI=1S/C24H31N3O3/c1-5-
    6-12-17(22(29)25-16-10-8-
    7-9-11-16)27-23(30)21-15(
    2)20-18(26-21)13-24(3,4)1
    4-19(20)28/h7-11,17,26H,5
    -6,12-14H2,1-4H3,(H,25,29
    )(H,27,30)/t17-/m0/s1;
    LPSQWMJVEOJPJL-KRWDZBQOSA-N    		 CCCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c
    1C)C(=O)Nc3ccccc3; CCCC[C@@H](C(=O)Nc1cc
    ccc1)NC(=O)c2c(c3c([nH]2)CC(CC3=O)(C)C)C
    ; CCCC[C@H](NC(=O)c1[nH]c2CC(C)(C)CC(=O)
    c2c1C)C(=O)Nc3ccccc3; CCCCC(C(=O)Nc1cccc
    c1)NC(=O)c2c(c3c([nH]2)CC(CC3=O)(C)C)C    		 3,6,6-trimethyl-4-oxidanylidene-~{N}-[(2~{S})-1-oxidanylidene-1-phenylazanyl-hexan-2-yl]-5,7-dihydro-1~{H}-indole-2-carboxamide
    24125 I6T 1 C29 H34 Cl N5 O3 InChI=1S/C29H34ClN5O3/c1-
    33-12-4-7-21(33)18-38-29-
    31-24-15-34(25-9-3-6-19-5
    -2-8-23(30)27(19)25)14-11
    -22(24)28(32-29)35-13-10-
    20(17-36)26(37)16-35/h2-3
    ,5-6,8-9,17,20-21,26,37H,
    4,7,10-16,18H2,1H3/t20-,2
    1-,26-/m0/s1;
    OHQUOAFNABRPNR-WOVHNISZSA-N    		 CN1CCCC1COc2nc3c(c(n2)N4CCC(C(C4)O)C=O)C
    CN(C3)c5cccc6c5c(ccc6)Cl; CN1CCC[CH]1COc
    2nc3CN(CCc3c(n2)N4CC[CH](C=O)[CH](O)C4)c
    5cccc6cccc(Cl)c56; CN1CCC[C@H]1COc2nc3c(
    c(n2)N4CC[C@H]([C@H](C4)O)C=O)CCN(C3)c5c
    ccc6c5c(ccc6)Cl; CN1CCC[C@H]1COc2nc3CN(C
    Cc3c(n2)N4CC[C@@H](C=O)[C@@H](O)C4)c5ccc
    c6cccc(Cl)c56; CN1CCCC1COc1nc2CN(CCc2c(n
    1)N1CCC(C=O)C(O)C1)c1cccc2cccc(Cl)c21    		 (3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde;
    (1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one
    24126 I6U 1 C19 H20 N4 O4 S InChI=1S/C19H20N4O4S/c20-
    28(26,27)15-7-5-14(6-8-15
    )21-19(25)22-11-17-16-4-2
    -1-3-13(16)9-10-23(17)18(
    24)12-22/h1-8,17H,9-12H2,
    (H,21,25)(H2,20,26,27)/t1
    7-/m0/s1;
    FKLQDIPEZBBTGO-KRWDZBQOSA-N    		 c1ccc2c(c1)CCN3C2CN(CC3=O)C(=O)Nc4ccc(cc
    4)S(=O)(=O)N; N[S](=O)(=O)c1ccc(NC(=O)N2
    C[CH]3N(CCc4ccccc34)C(=O)C2)cc1; c1ccc2c
    (c1)CCN3[C@H]2CN(CC3=O)C(=O)Nc4ccc(cc4)S
    (=O)(=O)N; N[S](=O)(=O)c1ccc(NC(=O)N2C[C
    @@H]3N(CCc4ccccc34)C(=O)C2)cc1    		 (11~{b}~{R})-4-oxidanylidene-~{N}-(4-sulfamoylphenyl)-3,6,7,11~{b}-tetrahydro-1~{H}-pyrazino[2,1-a]isoquinoline-2-carboxamide
    24127 I6W 0 C14 H12 N2 O4 InChI=1S/C14H12N2O4/c1-2-
    20-14(19)10-4-6-12(16-8-1
    0)11-5-3-9(7-15-11)13(17)
    18/h3-8H,2H2,1H3,(H,17,18
    );
    FZDQJVHCAWGPRW-UHFFFAOYSA-N    		 CCOC(=O)c1ccc(nc1)c2ccc(cn2)C(O)=O; O=C(
    OCC)c1cnc(cc1)c1ncc(C=O)cc1; CCOC(=O)c1c
    cc(nc1)c2ccc(cn2)C(=O)O    		 ethyl 5'-formyl[2,2'-bipyridine]-5-carboxylate
    24128 I6X
    CHEMBL2152903    		 1 C30 H25 F N4 O InChI=1S/C30H25FN4O/c1-4-
    8-20-14-22(17-33-16-20)21
    -9-6-10-23(15-21)30(24-13
    -19(3)29(36)35(5-2)18-24)
    25-11-7-12-26(31)27(25)28
    (32)34-30/h6-7,9-18H,5H2,
    1-3H3,(H2,32,34)/t30-/m0/
    s1;
    TUGLMYZSOPKJOA-PMERELPUSA-N    		 CCN1C=C(C=C(C)C1=O)[C@@]2(N=C(N)c3c(F)cc
    cc23)c4cccc(c4)c5cncc(c5)C#CC; CCN1C=C(C
    =C(C1=O)C)C2(c3cccc(c3C(=N2)N)F)c4cccc(c
    4)c5cc(cnc5)C#CC; CCN1C=C(C=C(C)C1=O)[C]
    2(N=C(N)c3c(F)cccc23)c4cccc(c4)c5cncc(c5
    )C#CC; CCN1C=C(C=C(C1=O)C)[C@]2(c3cccc(c
    3C(=N2)N)F)c4cccc(c4)c5cc(cnc5)C#CC; O=C
    1C(=CC(=CN1CC)C3(N=C(N)c2c3cccc2F)c5cccc
    (c4cc(C#CC)cnc4)c5)C    		 5-{(1R)-3-amino-4-fluoro-1-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-1H-isoindol-1-yl}-1-ethyl-3-methylpyridin-2(1H)-one
    24129 I6Y 3 C19 H22 N4 InChI=1S/C19H22N4/c1-2-19
    -18(15-17(1)16-3-6-20-7-4
    -16)5-10-23(19)14-13-22-1
    1-8-21-9-12-22/h1-7,10,15
    ,21H,8-9,11-14H2;
    VBMJJJLARMSVGX-UHFFFAOYSA-N    		 c1cc2c(ccn2CCN3CCNCC3)cc1c4ccncc4; C1CN(
    CCN1)CCn2ccc3cc(ccc23)c4ccncc4    		 1-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole
    24130 I6Z
    CHEMBL5285465    		 2 C25 H31 N3 O3 InChI=1S/C25H31N3O3/c1-15
    -21-19(13-25(2,3)14-20(21
    )29)27-22(15)24(31)28-18(
    12-11-16-9-10-16)23(30)26
    -17-7-5-4-6-8-17/h4-8,16,
    18,27H,9-14H2,1-3H3,(H,26
    ,30)(H,28,31)/t18-/m0/s1;
    FSDGOJSCOXFEFN-SFHVURJKSA-N    		 Cc1c([nH]c2CC(C)(C)CC(=O)c12)C(=O)N[CH](
    CCC3CC3)C(=O)Nc4ccccc4; Cc1c2c([nH]c1C(=
    O)NC(CCC3CC3)C(=O)Nc4ccccc4)CC(CC2=O)(C)
    C; Cc1c([nH]c2CC(C)(C)CC(=O)c12)C(=O)N[C
    @@H](CCC3CC3)C(=O)Nc4ccccc4; Cc1c2c([nH]
    c1C(=O)N[C@@H](CCC3CC3)C(=O)Nc4ccccc4)CC
    (CC2=O)(C)C    		 ~{N}-[(2~{S})-4-cyclopropyl-1-oxidanylidene-1-phenylazanyl-butan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide
    24131 I70 6 C27 H46 N6 O6 InChI=1S/C27H46N6O6/c1-25
    (2,3)19(31-24(39)32-26(4,
    5)6)23(38)33-12-14-16(27(
    14,7)8)17(33)22(37)30-15(
    18(34)20(28)35)11-13-9-10
    -29-21(13)36/h13-19,34H,9
    -12H2,1-8H3,(H2,28,35)(H,
    29,36)(H,30,37)(H2,31,32,
    39)/t13-,14-,15-,16-,17-,
    18+,19+/m0/s1;
    PGHPGMLPXLZINT-UYYZUGKPSA-N    		 CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(
    C)(C)C)C(=O)NC(CC3CCNC3=O)C(C(=O)N)O)C;
    CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C(N)=O)
    N(CC21)C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C;
    CC(C)(C)NC(=O)N[CH](C(=O)N1C[CH]2[CH]([C
    H]1C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(N)=
    O)C2(C)C)C(C)(C)C; 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](C(
    =O)N)O)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]3C
    CNC3=O)[C@@H](O)C(N)=O)C2(C)C)C(C)(C)C    		 (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
    24132 I71 2 C29 H50 N6 O6 InChI=1S/C29H50N6O6/c1-10
    -30-24(39)20(36)17(13-15-
    11-12-31-22(15)37)32-23(3
    8)19-18-16(29(18,8)9)14-3
    5(19)25(40)21(27(2,3)4)33
    -26(41)34-28(5,6)7/h15-21
    ,36H,10-14H2,1-9H3,(H,30,
    39)(H,31,37)(H,32,38)(H2,
    33,34,41)/t15-,16-,17-,18
    -,19-,20+,21+/m0/s1;
    GKUBEDOOUKCUOW-YTNBPZCUSA-N    		 CCNC(=O)[C@@H]([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)O; CCNC(=O
    )C(C(CC1CCNC1=O)NC(=O)C2C3C(C3(C)C)CN2C(
    =O)C(C(C)(C)C)NC(=O)NC(C)(C)C)O; CCNC(=O
    )[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[C
    H]3[CH](CN2C(=O)[CH](NC(=O)NC(C)(C)C)C(C
    )(C)C)C3(C)C; CCNC(=O)[C@H](O)[C@H](C[C@
    @H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN
    2C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C3
    (C)C; CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C
    (=O)NCC)N(CC21)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-{(2S,3R)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
    24133 I72 1 C29 H48 O3 InChI=1S/C29H48O3/c1-20(1
    0-8-16-28(3,4)32)25-12-6-
    7-13-26-22(11-9-17-29(25,
    26)5)14-15-23-18-24(30)19
    -27(31)21(23)2/h14-15,20,
    24-27,30-32H,2,6-13,16-19
    H2,1,3-5H3/b22-14+,23-15-
    /t20-,24-,25+,26+,27+,29-
    /m1/s1;
    XFWLTCCEILSQTJ-XDCKQIGSSA-N    		 C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@@H]\2[C
    @@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)
    O)O)C; C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@
    H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H
    ](O)C3=C; CC(CCCC(C)(C)O)C1CCCCC2C1(CCCC
    2=CC=C3CC(CC(C3=C)O)O)C; C[CH](CCCC(C)(C
    )O)[CH]1CCCC[CH]2C(CCC[C]12C)=CC=C3C[CH]
    (O)C[CH](O)C3=C    		 (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
    24134 I73
    CHEMBL4459754
    ZINC000584905776    		 2 C22 H30 N6 O InChI=1S/C22H30N6O/c1-15(
    2)18-13-26-28-21(25-11-16
    -6-4-3-5-7-16)10-20(27-22
    (18)28)24-12-17-8-9-23-14
    -19(17)29/h3-7,10,13,15,1
    7,19,23,25,29H,8-9,11-12,
    14H2,1-2H3,(H,24,27)/t17-
    ,19+/m0/s1;
    YCVGLKWJKIKVBI-PKOBYXMFSA-N    		 CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NC[C@@H]4C
    CNC[C@H]4O; CC(C)c1cnn2c(NCc3ccccc3)cc(N
    C[C@@H]4CCNC[C@H]4O)nc12; n2c(cc(NCc1ccc
    cc1)n3ncc(c23)C(C)C)NCC4CCNCC4O; CC(C)c1
    cnn2c1nc(cc2NCc3ccccc3)NCC4CCNCC4O; CC(C
    )c1cnn2c(NCc3ccccc3)cc(NC[CH]4CCNC[CH]4O
    )nc12    		 (3S,4S)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
    24135 I74
    CHEMBL4297488
    DB16061
    ZINC000584905775    		 6 C22 H30 N6 O InChI=1S/C22H30N6O/c1-15(
    2)18-13-26-28-21(25-11-16
    -6-4-3-5-7-16)10-20(27-22
    (18)28)24-12-17-8-9-23-14
    -19(17)29/h3-7,10,13,15,1
    7,19,23,25,29H,8-9,11-12,
    14H2,1-2H3,(H,24,27)/t17-
    ,19+/m1/s1;
    YCVGLKWJKIKVBI-MJGOQNOKSA-N    		 CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]4CCNC[
    C@@H]4O)nc12; n2c(cc(NCc1ccccc1)n3ncc(c2
    3)C(C)C)NCC4CCNCC4O; CC(C)c1cnn2c1nc(cc2
    NCc3ccccc3)NCC4CCNCC4O; CC(C)c1cnn2c1nc(
    cc2NCc3ccccc3)NC[C@H]4CCNC[C@@H]4O; CC(C
    )c1cnn2c(NCc3ccccc3)cc(NC[CH]4CCNC[CH]4O
    )nc12    		 (3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
    24136 I75
    CHEMBL346919
    DB12618
    ZINC000000162515    		 1 C9 H10 O3 InChI=1S/C9H10O3/c1-6(10)
    7-3-4-8(11)9(5-7)12-2/h3-
    5,11H,1-2H3;
    DFYRUELUNQRZTB-UHFFFAOYSA-N    		 CC(=O)c1ccc(c(c1)OC)O; O=C(c1cc(OC)c(O)c
    c1)C; COc1cc(ccc1O)C(C)=O    		 1-(4-hydroxy-3-methoxyphenyl)ethanone
    24137 I76
    CHEMBL2078817    		 3 C25 H22 Cl N5 O InChI=1S/C25H22ClN5O/c1-1
    5(2)31-25-22(24(27)28-14-
    29-25)23(30-31)19-7-6-18-
    12-21(9-8-17(18)11-19)32-
    13-16-4-3-5-20(26)10-16/h
    3-12,14-15H,13H2,1-2H3,(H
    2,27,28,29);
    MGARWHQGMCYTAL-UHFFFAOYSA-N    		 CC(C)n1nc(c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2
    )c5c(N)ncnc15; CC(C)n1c2c(c(n1)c3ccc4cc(
    ccc4c3)OCc5cccc(c5)Cl)c(ncn2)N; Clc1cccc
    (c1)COc5ccc4cc(c3nn(c2ncnc(c23)N)C(C)C)c
    cc4c5    		 3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    24138 I77 0 C12 H11 N5 O2 InChI=1S/C12H11N5O2/c13-1
    1(18)7-1-3-9(15-5-7)10-4-
    2-8(6-16-10)12(19)17-14/h
    1-6H,14H2,(H2,13,18)(H,17
    ,19);
    HCFBUFHFZAJOFM-UHFFFAOYSA-N    		 NNC(=O)c1ccc(nc1)c2ccc(cn2)C(N)=O; NC(=O
    )c1cnc(cc1)c1ccc(cn1)C(=O)NN; c1cc(ncc1C
    (=O)N)c2ccc(cn2)C(=O)NN    		 5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide
    24139 I78
    CHEMBL88472
    ZINC000013725515    		 2 C5 H7 N O5 InChI=1S/C5H7NO5/c1-2(4(8
    )9)6-3(7)5(10)11/h2H,1H3,
    (H,6,7)(H,8,9)(H,10,11)/t
    2-/m1/s1;
    TZPZMVZGJVYAML-UWTATZPHSA-N    		 C[CH](NC(=O)C(O)=O)C(O)=O; C[C@@H](NC(=O
    )C(O)=O)C(O)=O; C[C@H](C(=O)O)NC(=O)C(=O
    )O; CC(C(=O)O)NC(=O)C(=O)O    		 (2~{R})-2-(carboxycarbonylamino)propanoic acid;
    N-oxalyl-D-alanine
    24140 I79
    ZINC000098209017    		 1 C26 H22 Cl N3 O2 S InChI=1S/C26H22ClN3O2S/c1
    -14-23(22-10-18(27)3-5-25
    (22)33-14)13-30-12-17(9-2
    6(31)32)21-4-2-15(8-24(21
    )30)16-6-19(28)11-20(29)7
    -16/h2-8,10-12H,9,13,28-2
    9H2,1H3,(H,31,32);
    PFDAXQGFXBAMGF-UHFFFAOYSA-N    		 Cc1sc2ccc(Cl)cc2c1Cn3cc(CC(O)=O)c4ccc(cc
    34)c5cc(N)cc(N)c5; Cc1c(c2cc(ccc2s1)Cl)C
    n3cc(c4c3cc(cc4)c5cc(cc(c5)N)N)CC(=O)O;
    O=C(O)Cc3c2ccc(c1cc(N)cc(N)c1)cc2n(c3)Cc
    4c5cc(Cl)ccc5sc4C    		 {1-[(5-chloro-2-methyl-1-benzothiophen-3-yl)methyl]-6-(3,5-diaminophenyl)-1H-indol-3-yl}acetic acid
    24141 I7A
    CHEMBL17
    DB01144
    ZINC000000896918    		 1 C6 H6 Cl2 N2 O4 S2 InChI=1S/C6H6Cl2N2O4S2/c7
    -4-1-3(15(9,11)12)2-5(6(4
    )8)16(10,13)14/h1-2H,(H2,
    9,11,12)(H2,10,13,14);
    GJQPMPFPNINLKP-UHFFFAOYSA-N    		 Clc1c(cc(cc1Cl)S(=O)(=O)N)S(=O)(=O)N; N[
    S](=O)(=O)c1cc(Cl)c(Cl)c(c1)[S](N)(=O)=O
    ; c1c(cc(c(c1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N    		 4,5-DICHLOROBENZENE-1,3-DISULFONAMIDE
    24142 I7B
    CHEMBL266240
    ZINC000001530783    		 5 C6 H8 Cl N3 O4 S2 InChI=1S/C6H8ClN3O4S2/c7-
    3-1-4(8)6(16(10,13)14)2-5
    (3)15(9,11)12/h1-2H,8H2,(
    H2,9,11,12)(H2,10,13,14);
    IHJCXVZDYSXXFT-UHFFFAOYSA-N    		 c1c(c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N)N; O
    =S(=O)(c1cc(c(cc1Cl)N)S(=O)(=O)N)N; Nc1c
    c(Cl)c(cc1[S](N)(=O)=O)[S](N)(=O)=O    		 4-AMINO-6-CHLOROBENZENE-1,3-DISULFONAMIDE
    24143 I7C
    CHEMBL418
    ZINC000001676919    		 1 C7 H8 F3 N3 O4 S2 InChI=1S/C7H8F3N3O4S2/c8-
    7(9,10)3-1-4(11)6(19(13,1
    6)17)2-5(3)18(12,14)15/h1
    -2H,11H2,(H2,12,14,15)(H2
    ,13,16,17);
    KRVABEGPNKGLOT-UHFFFAOYSA-N    		 O=S(=O)(c1cc(c(cc1N)C(F)(F)F)S(=O)(=O)N)
    N; Nc1cc(c(cc1[S](N)(=O)=O)[S](N)(=O)=O)
    C(F)(F)F; c1c(c(cc(c1N)S(=O)(=O)N)S(=O)(
    =O)N)C(F)(F)F    		 4-AMINO-6-(TRIFLUOROMETHYL)BENZENE-1,3-DISULFONAMIDE
    24144 I7D
    ZINC000144328248    		 55 C42 H60 O3 InChI=1S/C42H60O3/c1-34(2
    2-15-24-36(3)25-17-27-38(
    5)29-19-32-41(7,8)44-11)2
    0-13-14-21-35(2)23-16-26-
    37(4)28-18-30-39(6)40(43)
    31-33-42(9,10)45-12/h13-3
    0H,31-33H2,1-12H3/b14-13+
    ,22-15+,23-16+,25-17+,28-
    18+,29-19+,34-20+,35-21+,
    36-24+,37-26+,38-27+,39-3
    0+;
    KSAQIRSWZGLSET-BOIKDPEESA-N    		 COC(C)(C)CCC(=O)C(C)=CC=CC(C)=CC=CC(C)=C
    C=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC
    ; CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C
    =CC=C(C)C(=O)CCC(C)(C)OC)C)C)C=CCC(C)(C)
    OC; C/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)
    \C=C\C=C(/C)\C=C\C=C(/C)\C(=O)CCC(C)(C)O
    C)\C)\C)/C=C/CC(C)(C)OC; COC(C)(C)CCC(=O
    )\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C
    )\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)OC    		 (6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E})-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one;
    R.g.Keto-II
    24145 I7E
    CHEMBL1797277
    ZINC000001693606    		 0 C10 H14 InChI=1S/C10H14/c1-10(2,3
    )9-7-5-4-6-8-9/h4-8H,1-3H
    3;
    YTZKOQUCBOVLHL-UHFFFAOYSA-N    		 CC(C)(C)c1ccccc1 tert-butylbenzene
    24146 I7F 0 C3 H7 N O4 InChI=1S/C3H7NO4/c4-2(1-8
    -7)3(5)6/h2,7H,1,4H2,(H,5
    ,6)/t2-/m0/s1;
    DDEVLGCTAOXXGJ-REOHCLBHSA-N    		 N[C@@H](COO)C(O)=O; C(C(C(=O)O)N)OO; C([
    C@@H](C(=O)O)N)OO; N[CH](COO)C(O)=O    		 O-hydroxy-L-serine;
    (2S)-2-amino-3-hydroperoxypropanoic acid
    24147 I7G 2 C12 H21 N O2 S InChI=1S/C12H21NO2S/c1-3-
    4-5-6-7-8-12(15)16-10-9-1
    3-11(2)14/h7-8H,3-6,9-10H
    2,1-2H3,(H,13,14)/b8-7+;
    MHEVUMKRTBGSJW-BQYQJAHWSA-N    		 CCCCC\C=C\C(=O)SCCNC(C)=O; CCCCC/C=C/C(=
    O)SCCNC(=O)C; CCCCCC=CC(=O)SCCNC(=O)C; C
    CCCCC=CC(=O)SCCNC(C)=O    		 ~{S}-(2-acetamidoethyl) (~{E})-oct-2-enethioate;
    S-2-acetamidoethyl (e)-oct-2-enethioate
    24148 I7H 2 C31 H31 Cl F N5 O3 InChI=1S/C31H31ClFN5O3/c3
    2-23-8-2-6-19-5-1-7-21(25
    (19)23)27-26(33)28-22(15-
    34-27)29(37-14-9-20(17-39
    )24(40)16-37)36-30(35-28)
    41-18-31-10-3-12-38(31)13
    -4-11-31/h1-2,5-8,15,17,2
    0,24,40H,3-4,9-14,16,18H2
    /t20-,24-/m0/s1;
    RPIUZJUOPXFSFA-RDPSFJRHSA-N    		 c1cc2cccc(c2c(c1)c3c(c4c(cn3)c(nc(n4)OCC
    56CCCN5CCC6)N7CC[C@H]([C@H](C7)O)C=O)F)C
    l; O[CH]1CN(CC[CH]1C=O)c2nc(OCC34CCCN3CC
    C4)nc5c(F)c(ncc25)c6cccc7cccc(Cl)c67; O[
    C@H]1CN(CC[C@H]1C=O)c2nc(OCC34CCCN3CCC4)
    nc5c(F)c(ncc25)c6cccc7cccc(Cl)c67; c1cc2
    cccc(c2c(c1)c3c(c4c(cn3)c(nc(n4)OCC56CCC
    N5CCC6)N7CCC(C(C7)O)C=O)F)Cl; Clc1cccc2c
    ccc(c12)c1ncc2c(nc(nc2N2CCC(C=O)C(O)C2)O
    CC23CCCN3CCC2)c1F    		 (3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde;
    (1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one
    24149 I7I 2 C37 H47 N9 O17 P2 InChI=1S/C37H47N9O17P2/c1
    -5-19(18-6-7-22(47)25(10-
    18)59-4)46-21-9-17(3)16(2
    )8-20(21)44(34-28(46)35(5
    3)43-37(54)42-34)11-23(48
    )29(50)24(49)12-60-64(55,
    56)63-65(57,58)61-13-26-3
    0(51)31(52)36(62-26)45-15
    -41-27-32(38)39-14-40-33(
    27)45/h6-10,14-15,19,23-2
    4,26,29-31,36,47-52H,5,11
    -13H2,1-4H3,(H,55,56)(H,5
    7,58)(H2,38,39,40)(H2,42,
    43,53,54)/t19-,23+,24-,26
    +,29+,30-,31-,36-/m1/s1;
    VAUBFXXAVOWJEY-LKEIEZFZSA-N    		 CCC(c1ccc(c(c1)OC)O)N2c3cc(c(cc3N(C4=C2C
    (=O)NC(=O)N4)CC(C(C(COP(=O)(O)OP(=O)(O)O
    CC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)C)C
    ; CC[CH](N1c2cc(C)c(C)cc2N(C[CH](O)[CH](
    O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O
    [CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C
    1C(=O)NC(=O)N6)c7ccc(O)c(OC)c7; CC[C@H](
    c1ccc(c(c1)OC)O)N2c3cc(c(cc3N(C4=C2C(=O)
    NC(=O)N4)C[C@@H]([C@@H]([C@@H](COP(=O)(O
    )OP(=O)(O)OC[C@H]5[C@H]([C@H]([C@@H](O5)
    n6cnc7c6ncnc7N)O)O)O)O)O)C)C; CC[C@@H](N
    1c2cc(C)c(C)cc2N(C[C@H](O)[C@H](O)[C@H](
    O)CO[P](O)(=O)O[P](O)(=O)OC[C@@H]3O[C@H]
    ([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C1
    C(=O)NC(=O)N6)c7ccc(O)c(OC)c7    		 [[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(1~{R})-1-(3-methoxy-4-oxidanyl-phenyl)propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
    24150 I7J
    CHEMBL1775179
    ZINC000068266967    		 1 C21 H24 F N5 O5 S InChI=1S/C21H24FN5O5S/c1-
    13(2)31-21(28)26-8-6-14(7
    -9-26)32-20-16-11-25-27(1
    9(16)23-12-24-20)18-5-4-1
    5(10-17(18)22)33(3,29)30/
    h4-5,10-14H,6-9H2,1-3H3;
    XTRUQJBVQBUKSQ-UHFFFAOYSA-N    		 CC(C)OC(=O)N1CCC(CC1)Oc2c3cnn(c3ncn2)c4c
    cc(cc4F)S(=O)(=O)C; CC(C)OC(=O)N1CCC(CC1
    )Oc2ncnc3n(ncc23)c4ccc(cc4F)[S](C)(=O)=O    		 propan-2-yl 4-[1-(2-fluoranyl-4-methylsulfonyl-phenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
    24151 I7K
    CHEMBL5170819    		 7 C20 H17 N O8 S InChI=1S/C20H17NO8S/c22-1
    6-11-3-1-2-4-12(11)17(23)
    15-13(16)9-14(18(24)19(15
    )25)30(28,29)21-7-5-10(6-
    8-21)20(26)27/h1-4,9-10,2
    4-25H,5-8H2,(H,26,27);
    GAZMUVGYYAVFHP-UHFFFAOYSA-N    		 OC(=O)C1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4c
    cccc4C(=O)c3c(O)c2O; c1ccc2c(c1)C(=O)c3c
    c(c(c(c3C2=O)O)O)S(=O)(=O)N4CCC(CC4)C(=O
    )O; O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O
    )c1O)N1CCC(CC1)C(=O)O    		 1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-4-carboxylic acid
    24152 I7L
    CHEMBL948
    ZINC000000065317    		 2 C12 H10 O2 InChI=1S/C12H10O2/c13-12(
    14)8-9-5-6-10-3-1-2-4-11(
    10)7-9/h1-7H,8H2,(H,13,14
    );
    VIBOGIYPPWLDTI-UHFFFAOYSA-N    		 O=C(O)Cc1ccc2ccccc2c1; c1ccc2cc(ccc2c1)C
    C(=O)O; OC(=O)Cc1ccc2ccccc2c1    		 2-naphthalen-2-ylethanoic acid
    24153 I7M 2 C41 H47 N7 O5 InChI=1S/C41H47N7O5/c1-24
    -18-27(21-43-23-29-12-17-
    38(50)46-29)41(52-3)48-40
    (24)53-35-14-13-33-32(8-5
    -9-34(33)35)30-6-4-7-31(2
    5(30)2)39(51)47-36-15-10-
    26(20-44-36)19-42-22-28-1
    1-16-37(49)45-28/h4-10,15
    ,18,20,28-29,35,42-43H,11
    -14,16-17,19,21-23H2,1-3H
    3,(H,45,49)(H,46,50)(H,44
    ,47,51)/t28-,29-,35-/m0/s
    1;
    BTEIVMDCDNSPNU-RLSUVSHZSA-N    		 Cc1cc(c(nc1O[C@H]2CCc3c2cccc3c4cccc(c4C)
    C(=O)Nc5ccc(cn5)CNC[C@@H]6CCC(=O)N6)OC)C
    NC[C@@H]7CCC(=O)N7; COc1nc(O[C@H]2CCc3c2
    cccc3c4cccc(C(=O)Nc5ccc(CNC[C@@H]6CCC(=O
    )N6)cn5)c4C)c(C)cc1CNC[C@@H]7CCC(=O)N7;
    Cc1cc(c(nc1OC2CCc3c2cccc3c4cccc(c4C)C(=O
    )Nc5ccc(cn5)CNCC6CCC(=O)N6)OC)CNCC7CCC(=
    O)N7; COc1nc(O[CH]2CCc3c2cccc3c4cccc(C(=
    O)Nc5ccc(CNC[CH]6CCC(=O)N6)cn5)c4C)c(C)c
    c1CNC[CH]7CCC(=O)N7    		 3-[(1~{S})-1-[6-methoxy-3-methyl-5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]oxy-2,3-dihydro-1~{H}-inden-4-yl]-2-methyl-~{N}-[5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]benzamide
    24154 I7N 4 C24 H22 N2 O11 S InChI=1S/C24H22N2O11S/c27
    -17(28)9-15(24(34)35)25-2
    3(33)11-4-3-7-26(10-11)38
    (36,37)16-8-14-18(22(32)2
    1(16)31)20(30)13-6-2-1-5-
    12(13)19(14)29/h1-2,5-6,8
    ,11,15,31-32H,3-4,7,9-10H
    2,(H,25,33)(H,27,28)(H,34
    ,35)/t11-,15+/m1/s1;
    HWQZQOYBMBRIAX-ABAIWWIYSA-N    		 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O
    )(=O)N4CCC[C@H](C4)C(=O)N[C@@H](CC(=O)O)
    C(=O)O; OC(=O)C[CH](NC(=O)[CH]1CCCN(C1)[
    S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c
    2O)C(O)=O; OC(=O)C[C@H](NC(=O)[C@@H]1CCC
    N(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c
    3c(O)c2O)C(O)=O; c1ccc2c(c1)C(=O)c3cc(c(
    c(c3C2=O)O)O)S(=O)(=O)N4CCCC(C4)C(=O)NC(
    CC(=O)O)C(=O)O; O=S(=O)(c1cc2C(=O)c3cccc
    c3C(=O)c2c(O)c1O)N1CCCC(C1)C(=O)NC(CC(=O
    )O)C(=O)O    		 N-[(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carbonyl]-L-aspartic acid
    24155 I7O
    CHEMBL1333950
    ZINC000000410253    		 3 C10 H9 N O2 InChI=1S/C10H9NO2/c12-10(
    13)7-11-6-5-8-3-1-2-4-9(8
    )11/h1-6H,7H2,(H,12,13);
    WQJFIWXYPKYBTO-UHFFFAOYSA-N    		 c1ccc2c(c1)ccn2CC(=O)O; OC(=O)Cn1ccc2ccc
    cc12    		 2-indol-1-ylethanoic acid
    24156 I7P
    CHEMBL1241856
    ZINC000085552707    		 25 C6 H19 O27 P7 InChI=1S/C6H19O27P7/c7-34
    (8,9)27-1-2(28-35(10,11)1
    2)4(30-37(16,17)18)6(32-4
    0(25,26)33-39(22,23)24)5(
    31-38(19,20)21)3(1)29-36(
    13,14)15/h1-6H,(H,25,26)(
    H2,7,8,9)(H2,10,11,12)(H2
    ,13,14,15)(H2,16,17,18)(H
    2,19,20,21)(H2,22,23,24)/
    t1-,2+,3-,4-,5+,6+;
    UPHPWXPNZIOZJL-KXXVROSKSA-N    		 O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(
    OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(OP(=O)(
    O)O)O; O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=
    O)[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)O[P]
    (O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(
    O)=O; C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O
    )OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O
    )O)OP(=O)(O)O; [C@H]1([C@H](C([C@H]([C@@
    H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP
    (=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O;
    O[P](O)(=O)O[C@H]1[C@@H](O[P](O)(O)=O)[
    C@H](O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P]
    (O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O
    )(O)=O    		 (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate;
    1D-myo-inositol 5-diphosphate 1,2,3,4,6-pentakisphosphate
    24157 I7Q 2 C25 H35 N O4 InChI=1S/C25H35NO4/c1-19(
    2)25(13-16-30-24(3,4)18-2
    5)12-14-26(23(27)22-7-6-1
    5-29-22)17-20-8-10-21(28-
    5)11-9-20/h6-11,15,19H,12
    -14,16-18H2,1-5H3/t25-/m1
    /s1;
    SQGCJJXFRGWDAL-RUZDIDTESA-N    		 COc1ccc(CN(CC[C@]2(CCOC(C)(C)C2)C(C)C)C(
    =O)c3occc3)cc1; CC(C)[C@@]1(CCOC(C1)(C)C
    )CCN(Cc2ccc(cc2)OC)C(=O)c3ccco3; COc1ccc
    (CN(CC[C]2(CCOC(C)(C)C2)C(C)C)C(=O)c3occ
    c3)cc1; CC(C)C1(CCN(Cc2ccc(OC)cc2)C(=O)c
    2ccco2)CC(C)(C)OCC1; CC(C)C1(CCOC(C1)(C)
    C)CCN(Cc2ccc(cc2)OC)C(=O)c3ccco3    		 N-{2-[(4R)-2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
    24158 I7R 8 C22 H32 N6 O3 InChI=1S/C22H32N6O3/c1-25
    -6-12-28(13-7-25)22(23)18
    -4-2-17(3-5-18)20-14-19(3
    1-24-20)15-26-8-10-27(11-
    9-26)16-21(29)30/h2-5,19,
    23H,6-16H2,1H3,(H,29,30)/
    b23-22+/t19-/m0/s1;
    LKQJVTBJCLEORX-CWJYSFMFSA-N    		 CN1CCN(CC1)C(=N)c2ccc(cc2)C3=NO[C@H](CN4
    CCN(CC4)CC(O)=O)C3; CN1CCN(CC1)C(=N)c2cc
    c(cc2)C3=NOC(C3)CN4CCN(CC4)CC(=O)O; [H]/
    N=C(\c1ccc(cc1)C2=NO[C@@H](C2)CN3CCN(CC3
    )CC(=O)O)/N4CCN(CC4)C; CN1CCN(CC1)C(=N)c
    2ccc(cc2)C3=NO[CH](CN4CCN(CC4)CC(O)=O)C3
    ; O=C(O)CN1CCN(CC1)CC1CC(=NO1)c1ccc(cc1)
    C(=N)N1CCN(C)CC1    		 (4-{[(5S)-3-{4-[(E)-imino(4-methylpiperazin-1-yl)methyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
    24159 I7S
    CHEMBL1650604
    ZINC000000389639    		 3 C8 H7 N O4 InChI=1S/C8H7NO4/c1-4-2-3
    -5(7(10)11)6(9-4)8(12)13/
    h2-3H,1H3,(H,10,11)(H,12,
    13);
    PHQBKLKZIXCRIX-UHFFFAOYSA-N    		 Cc1ccc(c(n1)C(=O)O)C(=O)O; Cc1ccc(C(O)=O
    )c(n1)C(O)=O    		 6-methylpyridine-2,3-dicarboxylic acid
    24160 I7T
    ZINC000058638342    		 5 C21 H21 I N2 O7 InChI=1S/C21H21IN2O7/c1-2
    4(2)15-9-6-7-5-8-10(22)3-
    4-11(25)13(8)16(26)12(7)1
    8(28)21(9,31)19(29)14(17(
    15)27)20(23)30/h3-4,7,9,1
    5,25,27-28,31H,5-6H2,1-2H
    3,(H2,23,30)/t7-,9-,15-,2
    1-/m0/s1;
    HTASTNARVGFMKI-UVPAEMEASA-N    		 CN(C)C1C2CC3Cc4c(ccc(c4C(=O)C3=C(C2(C(=O
    )C(=C1O)C(=O)N)O)O)O)I; CN(C)[C@H]1[C@@H
    ]2C[C@@H]3Cc4c(ccc(c4C(=O)C3=C([C@@]2(C(
    =O)C(=C1O)C(=O)N)O)O)O)I; O=C(N)C1=C(O)C
    (N(C)C)C2CC4C(=C(O)C2(O)C1=O)C(=O)c3c(O)
    ccc(I)c3C4; CN(C)[C@H]1[C@@H]2C[C@@H]3Cc
    4c(I)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(
    =C1O)C(N)=O; CN(C)[CH]1[CH]2C[CH]3Cc4c(I
    )ccc(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)
    C(N)=O    		 7-IODOTETRACYCLINE
    24161 I7V 6 C20 H17 N O8 S InChI=1S/C20H17NO8S/c22-1
    6-11-5-1-2-6-12(11)17(23)
    15-13(16)8-14(18(24)19(15
    )25)30(28,29)21-7-3-4-10(
    9-21)20(26)27/h1-2,5-6,8,
    10,24-25H,3-4,7,9H2,(H,26
    ,27)/t10-/m1/s1;
    COKUEECTCYPUSI-SNVBAGLBSA-N    		 OC(=O)[C@@H]1CCCN(C1)[S](=O)(=O)c2cc3C(=
    O)c4ccccc4C(=O)c3c(O)c2O; OC(=O)[CH]1CCC
    N(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c
    3c(O)c2O; c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=
    O)O)O)S(=O)(=O)N4CCCC(C4)C(=O)O; c1ccc2c
    (c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4
    CCC[C@H](C4)C(=O)O; O=S(=O)(c1cc2C(=O)c3
    ccccc3C(=O)c2c(O)c1O)N1CCCC(C1)C(=O)O    		 (3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid
    24162 I7W
    CHEMBL5289811
    ZINC000008698300    		 2 C11 H7 F O2 InChI=1S/C11H7FO2/c12-10-
    4-3-7-5-9(11(13)14)2-1-8(
    7)6-10/h1-6H,(H,13,14);
    CYKDCZRPLWJEKA-UHFFFAOYSA-N    		 c1cc(cc2c1cc(cc2)F)C(=O)O; OC(=O)c1ccc2c
    c(F)ccc2c1    		 6-fluoranylnaphthalene-2-carboxylic acid
    24163 I7X
    CHEMBL1195449    		 0 C9 H14 N2 O2 InChI=1S/C9H14N2O2/c12-9(
    13)4-2-1-3-6-11-7-5-10-8-
    11/h5,7-8H,1-4,6H2,(H,12,
    13);
    FTCIWLAWOWUQBL-UHFFFAOYSA-N    		 c1cn(cn1)CCCCCC(=O)O; OC(=O)CCCCCn1ccnc1 6-imidazol-1-ylhexanoic acid
    24164 I7Y 7 C45 H74 O15 InChI=1S/C45H74O15/c1-23-
    8-14-45(56-20-23)24(2)34-
    31(60-45)17-30-28-7-6-26-
    16-27(9-12-43(26,3)29(28)
    10-13-44(30,34)4)54-15-11
    -25(21-53-5)22-55-41-39(5
    2)37(50)40(33(19-47)58-41
    )59-42-38(51)36(49)35(48)
    32(18-46)57-42/h6,23-25,2
    7-42,46-52H,7-22H2,1-5H3/
    t23-,24+,25-,27+,28-,29+,
    30+,31+,32-,33-,34+,35-,3
    6+,37-,38-,39-,40-,41-,42
    -,43+,44+,45-/m1/s1;
    MUCLRRLHERFRKG-ZHIGRBBGSA-N    		 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC
    (C6)OCCC(COC)COC7C(C(C(C(O7)CO)OC8C(C(C(
    C(O8)CO)O)O)O)O)O)C)C)C)OC1; COC[C@@H](C
    CO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H
    ](C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C
    )[C@H]45)[C@@H]3CC=C2C1)CO[C@@H]7O[C@H](
    CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H
    ](O)[C@H]8O)[C@H](O)[C@H]7O; C[C@@H]1CC[
    C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@
    ]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6
    )OCC[C@H](COC)CO[C@H]7[C@@H]([C@H]([C@@H
    ]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@@H
    ]([C@H](O8)CO)O)O)O)O)O)C)C)C)OC1; COC[C
    H](CCO[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](C
    [CH]5O[C]6(CC[CH](C)CO6)[CH](C)[CH]45)[C
    H]3CC=C2C1)CO[CH]7O[CH](CO)[CH](O[CH]8O[
    CH](CO)[CH](O)[CH](O)[CH]8O)[CH](O)[CH]7
    O; OC1C(O)C(O)C(CO)OC1OC1C(O)C(O)C(OC1CO
    )OCC(COC)CCOC1CC2=CCC3C(CCC4(C)C5C(CC34)
    OC3(CCC(C)CO3)C5C)C2(C)CC1    		 (2R)-2-(methoxymethyl)-4-{[(25R)-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
    24165 I7Z
    ZINC000000395567    		 3 C7 H5 Cl N2 InChI=1S/C7H5ClN2/c8-6-2-
    1-5(4-9)7(10)3-6/h1-3H,10
    H2;
    UZHALXIAWJOLLR-UHFFFAOYSA-N    		 Nc1cc(Cl)ccc1C#N; c1cc(c(cc1Cl)N)C#N 2-azanyl-4-chloranyl-benzenecarbonitrile
    24166 I80 1 C24 H30 F3 N3 O6 InChI=1S/C24H30F3N3O6/c1-
    23(2)17-10-30(18(32)12-35
    -15-3-5-16(6-4-15)36-24(2
    5,26)27)20(19(17)23)22(34
    )29-14(11-31)9-13-7-8-28-
    21(13)33/h3-6,13-14,17,19
    -20,31H,7-12H2,1-2H3,(H,2
    8,33)(H,29,34)/t13-,14-,1
    7-,19-,20-/m0/s1;
    OINAVIUBZFOBLX-VMBFOHBNSA-N    		 CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO)
    C[CH]3CCNC3=O)C(=O)COc4ccc(OC(F)(F)F)cc4
    ; CC1(C2C1C(N(C2)C(=O)COc3ccc(cc3)OC(F)(
    F)F)C(=O)NC(CC4CCNC4=O)CO)C; CC1([C@@H]2
    [C@H]1[C@H](N(C2)C(=O)COc3ccc(cc3)OC(F)(
    F)F)C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO)C; C
    C1(C)C2C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C(
    =O)COc1ccc(OC(F)(F)F)cc1; CC1(C)[C@H]2CN
    ([C@@H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3
    CCNC3=O)C(=O)COc4ccc(OC(F)(F)F)cc4    		 (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-{[4-(trifluoromethoxy)phenoxy]acetyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
    24167 I81
    ZINC000000819567    		 2 C14 H20 N2 O2 InChI=1S/C14H20N2O2/c1-18
    -13-4-2-3-11(9-13)10-16-7
    -5-12(6-8-16)14(15)17/h2-
    4,9,12H,5-8,10H2,1H3,(H2,
    15,17);
    WXCVYHZGCBQABJ-UHFFFAOYSA-N    		 COc1cccc(CN2CCC(CC2)C(N)=O)c1; NC(=O)C1C
    CN(Cc2cc(OC)ccc2)CC1; COc1cccc(c1)CN2CCC
    (CC2)C(=O)N    		 1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
    24168 I82
    CHEMBL5205586    		 2 C12 H11 N5 InChI=1S/C12H11N5/c1-13-1
    2-11-10(14-7-15-12)9(16-1
    7-11)8-5-3-2-4-6-8/h2-7H,
    1H3,(H,16,17)(H,13,14,15);
    XIEMFNUUOUPBSW-UHFFFAOYSA-N    		 CNc1ncnc2c([nH]nc12)c3ccccc3; CNc1c2c(c(
    [nH]n2)c3ccccc3)ncn1    		 ~{N}-methyl-3-phenyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
    24169 I83 4 C3 H10 Cl2 N2 Pt InChI=1S/C2H6N.CH4N.2ClH.
    Pt/c1-3-2;1-2;;;/h1-2H3;2
    H,1H3;2*1H;/q2*-1;;;+4/p-
    2;
    XAGGIHWWXSGPFS-UHFFFAOYSA-L    		 CN[Pt](Cl)(Cl)N(C)C; CN[Pt](N(C)C)(Cl)Cl
    ; Cl[Pt](Cl)(NC)N(C)C    		 bis(chloranyl)-(dimethylamino)-(methylamino)platinum;
    trans-dimethylamine methylamine dichlorido platinum(II)
    24170 I84
    CHEMBL240719
    DB01689
    ZINC000002046816    		 2 C19 H22 N2 O5 S InChI=1S/C19H22N2O5S/c1-1
    2-6-4-5-7-15(12)10-17(22)
    21-16-8-13(2)19(14(3)9-16
    )27(25,26)20-11-18(23)24/
    h4-9,20H,10-11H2,1-3H3,(H
    ,21,22)(H,23,24);
    CJKKMQCZOLCXAM-UHFFFAOYSA-N    		 O=C(Nc1cc(c(c(c1)C)S(=O)(=O)NCC(=O)O)C)C
    c2ccccc2C; Cc1ccccc1CC(=O)Nc2cc(c(c(c2)C
    )S(=O)(=O)NCC(=O)O)C; Cc1ccccc1CC(=O)Nc2
    cc(C)c(c(C)c2)[S](=O)(=O)NCC(O)=O    		 [2,6-DIMETHYL-4-(2-O-TOLYL-ACETYLAMINO)-BENZENESULFONYL]-GLYCINE;
    INHIBITOR IDD 384
    24171 I85
    ZINC000073240294    		 1 C24 H22 F3 N5 O2 InChI=1S/C24H22F3N5O2/c25
    -24(26,27)16-4-1-3-15(9-1
    6)21(33)32-19-10-14(5-8-2
    9-19)18-11-17-20(31-18)23
    (13-30-22(17)34)6-2-7-28-
    12-23/h1,3-5,8-11,28,31H,
    2,6-7,12-13H2,(H,30,34)(H
    ,29,32,33)/t23-/m0/s1;
    FEVPBNYNYKIJAR-QHCPKHFHSA-N    		 FC(F)(F)c1cccc(c1)C(=O)Nc2cc(ccn2)c3[nH]
    c4c(c3)C(=O)NC[C]45CCCNC5; FC(F)(F)c1ccc
    c(c1)C(=O)Nc2nccc(c2)c5nc3c(C(=O)NCC34CN
    CCC4)c5; c1cc(cc(c1)C(F)(F)F)C(=O)Nc2cc(
    ccn2)c3cc4c([nH]3)C5(CCCNC5)CNC4=O; c1cc
    (cc(c1)C(F)(F)F)C(=O)Nc2cc(ccn2)c3cc4c([
    nH]3)[C@]5(CCCNC5)CNC4=O; FC(F)(F)c1cccc
    (c1)C(=O)Nc2cc(ccn2)c3[nH]c4c(c3)C(=O)NC
    [C@@]45CCCNC5    		 N-{4-[(3S)-4'-oxo-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyrrolo[3,2-c]pyridin]-2'-yl]pyridin-2-yl}-3-(trifluoromethyl)benzamide
    24172 I87
    CHEMBL5014033
    ZINC000040105633    		 1 C9 H20 N2 O3 S InChI=1S/C9H20N2O3S/c1-8(
    2)10(4)15(12,13)11-5-6-14
    -9(3)7-11/h8-9H,5-7H2,1-4
    H3/t9-/m0/s1;
    XYVINBFQYYSZBX-VIFPVBQESA-N    		 CC(C)N(C)[S](=O)(=O)N1CCO[CH](C)C1; CC1C
    N(CCO1)S(=O)(=O)N(C)C(C)C; C[C@H]1CN(CCO
    1)S(=O)(=O)N(C)C(C)C; CC(C)N(C)[S](=O)(=
    O)N1CCO[C@@H](C)C1    		 (2S)-N,2-dimethyl-N-(propan-2-yl)morpholine-4-sulfonamide
    24173 I88
    CHEMBL5194823    		 1 C23 H37 N3 O7 InChI=1S/C23H37N3O7/c1-14
    (2)12-18(25-22(31)20(29)1
    7(24)6-4-5-11-27)21(30)26
    -19(23(32)33-3)13-15-7-9-
    16(28)10-8-15/h7-10,14,17
    -20,27-29H,4-6,11-13,24H2
    ,1-3H3,(H,25,31)(H,26,30)
    /t17-,18+,19+,20+/m1/s1;
    LCFWQIPNOMDXPJ-FYQPLNBISA-N    		 COC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](CC(C
    )C)NC(=O)[CH](O)[CH](N)CCCCO; COC(=O)[C@
    H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O
    )[C@@H](O)[C@H](N)CCCCO; CC(C)C[C@@H](C(
    =O)N[C@@H](Cc1ccc(cc1)O)C(=O)OC)NC(=O)[C
    @H]([C@@H](CCCCO)N)O; CC(C)CC(C(=O)NC(Cc
    1ccc(cc1)O)C(=O)OC)NC(=O)C(C(CCCCO)N)O    		 methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-azanyl-2,7-bis(oxidanyl)heptanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
    24174 I8A
    ZINC000170015545    		 4 C12 H22 N2 O InChI=1S/C12H22N2O/c1-11(
    2)8-14(12(11,3)4)10(15)13
    -7-9-5-6-9/h9H,5-8H2,1-4H
    3,(H,13,15);
    SMWGIHJAGGUFFL-UHFFFAOYSA-N    		 CC1(CN(C1(C)C)C(=O)NCC2CC2)C; CC1(C)N(CC
    1(C)C)C(=O)NCC1CC1; CC1(C)CN(C(=O)NCC2CC
    2)C1(C)C    		 N-(cyclopropylmethyl)-2,2,3,3-tetramethylazetidine-1-carboxamide
    24175 I8B
    CHEMBL4451852    		 1 C24 H28 N4 O4 S InChI=1S/C24H28N4O4S/c1-1
    6-11-12-22(19-10-6-5-9-18
    (16)19)33(31,32)28-20(13-
    14-25)24(30)27-21(23(26)2
    9)15-17-7-3-2-4-8-17/h2-1
    2,20-21,28H,13-15,25H2,1H
    3,(H2,26,29)(H,27,30)/t20
    -,21-/m0/s1;
    VTNCZBXJSGKDLS-SFTDATJTSA-N    		 Cc1ccc(c2c1cccc2)S(=O)(=O)NC(CCN)C(=O)NC
    (Cc3ccccc3)C(=N)O; Cc1ccc(c2ccccc12)[S](
    =O)(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc3ccccc
    3)C(O)=N; [H]/N=C(/[C@H](Cc1ccccc1)NC(=O
    )[C@H](CCN)NS(=O)(=O)c2ccc(c3c2cccc3)C)\
    O; Cc1ccc(c2ccccc12)[S](=O)(=O)N[CH](CCN
    )C(=O)N[CH](Cc3ccccc3)C(O)=N    		 (2~{S})-2-[[(2~{S})-4-azanyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanoyl]amino]-3-phenyl-propanimidic acid
    24176 I8D
    CHEMBL1301837
    ZINC000000140258    		 3 C11 H12 Cl N O S InChI=1S/C11H12ClNOS/c12-
    10-3-1-9(2-4-10)11(14)13-
    5-7-15-8-6-13/h1-4H,5-8H2;
    PIZZAODWSORPSH-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)N2CCSCC2)Cl; Clc1ccc(cc1)C
    (=O)N2CCSCC2; O=C(c1ccc(Cl)cc1)N1CCSCC1    		 (4-chlorophenyl)(thiomorpholin-4-yl)methanone
    24177 I8E
    CHEMBL2387541
    DB11755
    ZINC000005649505    		 20 C19 H26 O2 InChI=1S/C19H26O2/c1-5-6-
    13-10-16(20)18-14-9-12(2)
    7-8-15(14)19(3,4)21-17(18
    )11-13/h9-11,14-15,20H,5-
    8H2,1-4H3/t14-,15-/m1/s1;
    ZROLHBHDLIHEMS-HUUCEWRRSA-N    		 CCCc1cc(c2c(c1)OC(C3C2C=C(CC3)C)(C)C)O;
    CCCc1cc(c2c(c1)OC([C@H]3[C@H]2C=C(CC3)C)
    (C)C)O; CCCc1cc2OC(C)(C)C3CCC(C)=CC3c2c(
    O)c1; CCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C
    (C)(C)Oc2c1; CCCc1cc(O)c2[CH]3C=C(C)CC[C
    H]3C(C)(C)Oc2c1    		 Tetrahydrocannabivarin;
    (6aR,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol;
    THCV;
    THV;
    O-4394;
    GWP42004
    24178 I8F 2 C24 H34 N2 O4 InChI=1S/C24H34N2O4/c27-2
    2(15-14-18-9-3-1-4-10-18)
    26-16-8-7-13-21(26)23(28)
    25-20(24(29)30)17-19-11-5
    -2-6-12-19/h2,5-6,11-12,1
    8,20-21H,1,3-4,7-10,13-17
    H2,(H,25,28)(H,29,30)/t20
    -,21-/m0/s1;
    XVAOXPXEZULIIX-SFTDATJTSA-N    		 OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCCN
    2C(=O)CCC3CCCCC3; OC(=O)[CH](Cc1ccccc1)N
    C(=O)[CH]2CCCCN2C(=O)CCC3CCCCC3; c1ccc(c
    c1)CC(C(=O)O)NC(=O)C2CCCCN2C(=O)CCC3CCCC
    C3; c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H
    ]2CCCCN2C(=O)CCC3CCCCC3    		 (2~{S})-2-[[(2~{S})-1-(3-cyclohexylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
    24179 I8G
    ZINC000000316079    		 5 C12 H14 F N O2 InChI=1S/C12H14FNO2/c13-1
    0-3-5-11(6-4-10)16-9-12(1
    5)14-7-1-2-8-14/h3-6H,1-2
    ,7-9H2;
    AJVMKMWCEVOBPX-UHFFFAOYSA-N    		 O=C(COc1ccc(F)cc1)N1CCCC1; c1cc(ccc1OCC(
    =O)N2CCCC2)F; Fc1ccc(OCC(=O)N2CCCC2)cc1    		 2-(4-fluorophenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
    24180 I8H 1 C28 H48 N6 O6 InChI=1S/C28H48N6O6/c1-26
    (2,3)20(32-25(40)33-27(4,
    5)6)24(39)34-13-15-17(28(
    15,7)8)18(34)22(37)31-16(
    19(35)23(38)29-9)12-14-10
    -11-30-21(14)36/h14-20,35
    H,10-13H2,1-9H3,(H,29,38)
    (H,30,36)(H,31,37)(H2,32,
    33,40)/t14-,15-,16-,17-,1
    8-,19+,20+/m0/s1;
    VFDRLCYAHUFIDR-ZYRLFZHTSA-N    		 CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(
    =O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC
    (=O)NC(C)(C)C)C(C)(C)C)C3(C)C; CC1(C2C1C
    (N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(
    =O)NC(CC3CCNC3=O)C(C(=O)NC)O)C; CNC(=O)[
    CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]
    3[CH](CN2C(=O)[CH](NC(=O)NC(C)(C)C)C(C)(
    C)C)C3(C)C; 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](C(=O)NC)O
    )C    		 (1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    24181 I8J
    ZINC000336265005    		 2 C9 H14 F N O2 S InChI=1S/C9H14FNO2S/c1-9(
    4-5-9)14(12,13)11-6-2-3-8
    (10)7-11/h3H,2,4-7H2,1H3;
    USHLSOPQTSXCNW-UHFFFAOYSA-N    		 CC1(CC1)S(=O)(=O)N2CCC=C(C2)F; CC1(CC1)[
    S](=O)(=O)N2CCC=C(F)C2; FC=1CN(CCC=1)S(=
    O)(=O)C1(C)CC1    		 5-fluoro-1-(1-methylcyclopropane-1-sulfonyl)-1,2,3,6-tetrahydropyridine
    24182 I8K 1 C35 H55 B N O6 InChI=1S/C35H55BNO6/c1-22
    (4-11-32(40)37-18-14-27(1
    5-19-37)43-26-7-5-24(6-8-
    26)36(41)42)28-9-10-29-33
    -30(13-17-35(28,29)3)34(2
    )16-12-25(38)20-23(34)21-
    31(33)39/h5-8,22-23,25,27
    -31,33,36,38-39,41-42H,4,
    9-21H2,1-3H3/t22-,23+,25-
    ,28-,29+,30+,31+,33+,34+,
    35-/m1/s1;
    PHWWHXAZUYBGQF-KSZJEZMCSA-N    		 C[C@H](CCC(=O)N1CCC(CC1)Oc2ccc(cc2)[BH](
    O)O)[C@H]3CC[C@H]4[C@@H]5[C@@H](O)C[C@@H
    ]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C; [B
    H](c1ccc(cc1)OC2CCN(CC2)C(=O)CCC(C)C3CCC
    4C3(CCC5C4C(CC6C5(CCC(C6)O)C)O)C)(O)O; [
    BH](c1ccc(cc1)OC2CCN(CC2)C(=O)CC[C@@H](C
    )[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4[C@
    H](C[C@H]6[C@@]5(CC[C@H](C6)O)C)O)C)(O)O
    ; C[CH](CCC(=O)N1CCC(CC1)Oc2ccc(cc2)[BH]
    (O)O)[CH]3CC[CH]4[CH]5[CH](O)C[CH]6C[CH]
    (O)CC[C]6(C)[CH]5CC[C]34C    		 [4-[1-[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]piperidin-4-yl]oxyphenyl]-bis(oxidanyl)-$l^{4}-borane
    24183 I8L
    ZINC000003874616    		 7 C7 H6 O4 InChI=1S/C7H6O4/c8-6-3-4-
    5(11-6)1-2-10-7(4)9/h1,3,
    7,9H,2H2/t7-/m0/s1;
    ZRWPUFFVAOMMNM-ZETCQYMHSA-N    		 C1C=C2C(=CC(=O)O2)[C@H](O1)O; C1C=C2C(=C
    C(=O)O2)C(O1)O; O[C@H]1OCC=C2OC(=O)C=C12
    ; O[CH]1OCC=C2OC(=O)C=C12    		 (4~{S})-4-oxidanyl-4,6-dihydrofuro[3,2-c]pyran-2-one
    24184 I8M
    CHEMBL5197011
    ZINC000021953114    		 4 C11 H15 N O2 InChI=1S/C11H15NO2/c13-11
    -4-2-1-3-10(11)9-12-5-7-1
    4-8-6-12/h1-4,13H,5-9H2;
    OYLIEVIKIUHKTG-UHFFFAOYSA-N    		 Oc1ccccc1CN1CCOCC1; Oc1ccccc1CN2CCOCC2;
    c1ccc(c(c1)CN2CCOCC2)O    		 2-[(morpholin-4-yl)methyl]phenol
    24185 I8N 1 C19 H21 N O3 S InChI=1S/C19H21NO3S/c1-12
    -5-7-14-17(9-12)24-18(20-
    14)8-6-13-10-15(21-2)19(2
    3-4)16(11-13)22-3/h5,7,9-
    11H,6,8H2,1-4H3;
    BIJJBJQMSGHUPX-UHFFFAOYSA-N    		 COc1cc(CCc2sc3cc(C)ccc3n2)cc(OC)c1OC; Cc
    1ccc2c(c1)sc(n2)CCc3cc(c(c(c3)OC)OC)OC    		 6-methyl-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole
    24186 I8P
    ZINC000096085264    		 13 C6 H20 O30 P8 InChI=1S/C6H20O30P8/c7-37
    (8,9)29-1-2(30-38(10,11)1
    2)5(33-43(25,26)35-41(19,
    20)21)4(32-40(16,17)18)6(
    3(1)31-39(13,14)15)34-44(
    27,28)36-42(22,23)24/h1-6
    H,(H,25,26)(H,27,28)(H2,7
    ,8,9)(H2,10,11,12)(H2,13,
    14,15)(H2,16,17,18)(H2,19
    ,20,21)(H2,22,23,24)/t1-,
    2-,3-,4-,5+,6-/m1/s1;
    HHQOOERQSFJGEP-SLWYWOEDSA-N    		 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)OP(=O)(
    O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O
    )(O)O)OP(=O)(O)O; O=P(O)(O)OC1C(OP(=O)(O
    )O)C(OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)O)C(
    OP(=O)(O)O)C1OP(=O)(OP(=O)(O)O)O; [C@@H]
    1([C@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=
    O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP
    (=O)(O)OP(=O)(O)O)OP(=O)(O)O; O[P](O)(=O
    )O[C@H]1[C@@H](O[P](O)(O)=O)[C@@H](O[P](
    O)(=O)O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C
    @@H](O[P](O)(=O)O[P](O)(O)=O)[C@@H]1O[P]
    (O)(O)=O; O[P](O)(=O)O[CH]1[CH](O[P](O)(
    O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH](O
    [P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O
    )[CH]1O[P](O)(O)=O    		 (1R,3S,4R,5S,6R)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)];
    1D-myo-inositol 1,5-bisdiphosphate 2,3,4,6-tetrakisphosphate
    24187 I8Q 3 C14 H9 N O6 S InChI=1S/C14H9NO6S/c15-11
    -10-8(5-9(14(11)18)22(19,
    20)21)12(16)6-3-1-2-4-7(6
    )13(10)17/h1-5,18H,15H2,(
    H,19,20,21);
    CDACXRLIDPHNCR-UHFFFAOYSA-N    		 O=S(=O)(O)c1cc2C(=O)c3ccccc3C(=O)c2c(N)c
    1O; c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)N)O)
    S(=O)(=O)O; Nc1c(O)c(cc2C(=O)c3ccccc3C(=
    O)c12)[S](O)(=O)=O    		 4-amino-3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
    24188 I8R 4 C19 H21 N O5 S InChI=1S/C19H21NO5S/c1-22
    -14-7-5-11(9-13(14)21)6-8
    -16-20-12-10-15(23-2)17(2
    4-3)18(25-4)19(12)26-16/h
    5,7,9-10,21H,6,8H2,1-4H3;
    AGSIMEHHCHGERU-UHFFFAOYSA-N    		 COc1ccc(cc1O)CCc2nc3cc(c(c(c3s2)OC)OC)OC
    ; COc1ccc(CCc2sc3c(OC)c(OC)c(OC)cc3n2)cc
    1O    		 2-methoxy-5-[2-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)ethyl]phenol
    24189 I8T
    CHEMBL4789279    		 2 C16 H14 N6 O5 InChI=1S/C16H14N6O5/c17-1
    6-21-12-11(14(25)22-16)18
    -6-10(19-12)13(24)20-9(15
    (26)27)5-7-1-3-8(23)4-2-7
    /h1-4,6,9,23H,5H2,(H,20,2
    4)(H,26,27)(H3,17,19,21,2
    2,25)/t9-/m0/s1;
    BYYDVPCOJAQWPZ-VIFPVBQESA-N    		 NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](Cc3ccc(
    O)cc3)C(O)=O; NC1=Nc2nc(cnc2C(=O)N1)C(=O
    )N[C@@H](Cc3ccc(O)cc3)C(O)=O; c1cc(ccc1C
    [C@@H](C(=O)O)NC(=O)c2cnc3c(n2)N=C(NC3=O
    )N)O; c1cc(ccc1CC(C(=O)O)NC(=O)c2cnc3c(n
    2)N=C(NC3=O)N)O    		 (2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-(4-hydroxyphenyl)propanoic acid;
    (2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)-L-tyrosine
    24190 I8U
    CHEMBL5221239    		 5 C14 H8 O6 S InChI=1S/C14H8O6S/c15-11-
    5-9-10(6-12(11)21(18,19)2
    0)14(17)8-4-2-1-3-7(8)13(
    9)16/h1-6,15H,(H,18,19,20
    );
    PHPXXDWAMNINMC-UHFFFAOYSA-N    		 Oc1cc2C(=O)c3ccccc3C(=O)c2cc1[S](O)(=O)=
    O; O=S(=O)(O)c1cc2c(cc1O)C(=O)c1ccccc1C2
    =O; c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)
    (=O)O)O    		 3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
    24191 I8Y
    CHEMBL5221494    		 4 C14 H9 N O6 S InChI=1S/C14H9NO6S/c15-11
    -9(22(19,20)21)5-8-10(14(
    11)18)13(17)7-4-2-1-3-6(7
    )12(8)16/h1-5,18H,15H2,(H
    ,19,20,21);
    UJIPILVKRSZCAC-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)N)S(=O
    )(=O)O; O=S(=O)(O)c1cc2C(=O)c3ccccc3C(=O
    )c2c(O)c1N; Nc1c(O)c2C(=O)c3ccccc3C(=O)c
    2cc1[S](O)(=O)=O    		 3-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
    24192 I8Z 0 C5 H10 O10 P2 InChI=1S/C5H10O10P2/c6-3-
    2(1-12-16(7,8)9)13-5-4(3)
    14-17(10,11)15-5/h2-6H,1H
    2,(H,10,11)(H2,7,8,9)/t2-
    ,3-,4-,5-/m1/s1;
    OXGUIUWFXGIWNM-TXICZTDVSA-N    		 C(C1C(C2C(O1)OP(=O)(O2)O)O)OP(=O)(O)O; O
    [C@@H]1[C@@H](CO[P](O)(O)=O)O[C@@H]2O[P]
    (O)(=O)O[C@H]12; O[CH]1[CH](CO[P](O)(O)=
    O)O[CH]2O[P](O)(=O)O[CH]12; C([C@@H]1[C@
    H]([C@@H]2[C@H](O1)OP(=O)(O2)O)O)OP(=O)(
    O)O    		 Alpha-D-ribose-1,2-cyclic-phosphate-5-phosphate;
    [(5~{R},6~{R})-2,6-bis(oxidanyl)-2-oxidanylidene-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3,2]dioxaphosphol-5-yl]methyl dihydrogen phosphate
    24193 I90
    CHEMBL5175646    		 1 C25 H20 N6 O3 InChI=1S/C25H20N6O3/c1-29
    -16-21(15-27-29)20-12-19-
    11-17(5-6-23(19)26-14-20)
    9-10-30-25(32)8-7-24(28-3
    0)18-3-2-4-22(13-18)31(33
    )34/h2-8,11-16H,9-10H2,1H
    3;
    CLULHEURWZPEMA-UHFFFAOYSA-N    		 Cn1cc(cn1)c2cc3cc(ccc3nc2)CCN4C(=O)C=CC(
    =N4)c5cccc(c5)[N+](=O)[O-]; Cn1cc(cn1)c2
    cnc3ccc(CCN4N=C(C=CC4=O)c5cccc(c5)[N+]([
    O-])=O)cc3c2    		 2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-(3-nitrophenyl)pyridazin-3-one
    24194 I91
    CHEMBL5188002    		 4 C16 H11 N O7 S InChI=1S/C16H11NO7S/c18-1
    2-5-10-11(6-13(12)25(23,2
    4)17-7-14(19)20)16(22)9-4
    -2-1-3-8(9)15(10)21/h1-6,
    17-18H,7H2,(H,19,20);
    YKNJQQVUXNATBD-UHFFFAOYSA-N    		 OC(=O)CN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=
    O)c2cc1O; O=C(O)CNS(=O)(=O)c1cc2c(cc1O)C
    (=O)c1ccccc1C2=O; c1ccc2c(c1)C(=O)c3cc(c
    (cc3C2=O)S(=O)(=O)NCC(=O)O)O    		 N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycine
    24195 I92
    ZINC000095920806    		 1 C10 H7 Br O4 InChI=1S/C10H7BrO4/c11-7-
    4-2-1-3-6(7)8(12)5-9(13)1
    0(14)15/h1-4H,5H2,(H,14,1
    5);
    HQXXYSXUODFGRE-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)CC(=O)C(=O)O)Br; O=C(c1c
    cccc1Br)CC(=O)C(=O)O; OC(=O)C(=O)CC(=O)c
    1ccccc1Br    		 4-(2-bromophenyl)-2,4-dioxobutanoic acid
    24196 I93
    ZINC000095921118    		 1 C11 H8 Cl F O4 InChI=1S/C11H8ClFO4/c1-5-
    2-3-6(13)9(10(5)12)7(14)4
    -8(15)11(16)17/h2-3H,4H2,
    1H3,(H,16,17);
    ZIEFMRIMKUUCBZ-UHFFFAOYSA-N    		 Fc1c(C(=O)CC(=O)C(=O)O)c(Cl)c(cc1)C; Cc1
    ccc(c(c1Cl)C(=O)CC(=O)C(=O)O)F; Cc1ccc(F
    )c(c1Cl)C(=O)CC(=O)C(O)=O    		 4-(2-chloro-6-fluoro-3-methylphenyl)-2,4-dioxobutanoic acid
    24197 I94
    CHEMBL5172104    		 1 C28 H23 F3 N6 O2 InChI=1S/C28H23F3N6O2/c1-
    32-27(39)22-5-4-18(13-23(
    22)28(29,30)31)25-7-8-26(
    38)37(35-25)10-9-17-3-6-2
    4-19(11-17)12-20(14-33-24
    )21-15-34-36(2)16-21/h3-8
    ,11-16H,9-10H2,1-2H3,(H,3
    2,39);
    QUMBDXILECDMAC-UHFFFAOYSA-N    		 CNC(=O)c1ccc(cc1C(F)(F)F)C2=NN(C(=O)C=C2
    )CCc3ccc4c(c3)cc(cn4)c5cnn(c5)C; CNC(=O)
    c1ccc(cc1C(F)(F)F)C2=NN(CCc3ccc4ncc(cc4c
    3)c5cnn(C)c5)C(=O)C=C2    		 ~{N}-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxidanylidene-pyridazin-3-yl]-2-(trifluoromethyl)benzamide
    24198 I96
    CHEMBL230641
    ZINC000014964398    		 1 C16 H18 N4 S2 InChI=1S/C16H18N4S2/c1-11
    (2)13-7-3-4-8-14(13)17-15
    -18-16(20-19-15)22-10-12-
    6-5-9-21-12/h3-9,11H,10H2
    ,1-2H3,(H2,17,18,19,20);
    QMNSHLAPQLBIGP-UHFFFAOYSA-N    		 CC(C)c1ccccc1Nc2[nH]nc(n2)SCc3cccs3; CC(
    C)c1ccccc1Nc2[nH]nc(SCc3sccc3)n2; n3c(SC
    c1sccc1)nc(Nc2ccccc2C(C)C)n3    		 N-(2-ISOPROPYLPHENYL)-3-[(2-THIENYLMETHYL)THIO]-1H-1,2,4-TRIAZOL-5-AMINE
    24199 I98
    CHEMBL5279085
    ZINC000263620455    		 1 C16 H14 Cl F N2 O4 InChI=1S/C16H14ClFN2O4/c1
    7-10-2-4-12(14(5-10)24-8-
    15(21)22)16(23)20-7-9-1-3
    -11(19)6-13(9)18/h1-6H,7-
    8,19H2,(H,20,23)(H,21,22);
    GFJYPJDGRCZNDI-UHFFFAOYSA-N    		 Nc1ccc(CNC(=O)c2ccc(Cl)cc2OCC(O)=O)c(F)c
    1; O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2ccc(N)
    cc2F; c1cc(c(cc1N)F)CNC(=O)c2ccc(cc2OCC(
    =O)O)Cl    		 {2-[(4-amino-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
    24200 I99 6 C20 H17 N O7 S InChI=1S/C20H17NO7S/c22-1
    6-8-14-15(19(24)13-6-2-1-
    5-12(13)18(14)23)9-17(16)
    29(27,28)21-7-3-4-11(10-2
    1)20(25)26/h1-2,5-6,8-9,1
    1,22H,3-4,7,10H2,(H,25,26
    )/t11-/m1/s1;
    WJGDJAJWMMMYSV-LLVKDONJSA-N    		 c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)
    N4CCCC(C4)C(=O)O)O; OC(=O)[CH]1CCCN(C1)[
    S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O;
    OC(=O)[C@@H]1CCCN(C1)[S](=O)(=O)c2cc3C(
    =O)c4ccccc4C(=O)c3cc2O; c1ccc2c(c1)C(=O)
    c3cc(c(cc3C2=O)S(=O)(=O)N4CCC[C@H](C4)C(
    =O)O)O; O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c
    2cc1O)N1CCCC(C1)C(=O)O    		 (3R)-1-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).