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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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