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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
    35401
    S00
    CHEMBL1229261
    ZINC000058581013    		 1 C29 H39 N5 O4 S InChI=1S/C29H39N5O4S/c30-
    27(31)24-15-13-22(14-16-2
    4)19-32-28(35)26-12-7-17-
    34(26)29(36)25(18-21-8-3-
    1-4-9-21)33-39(37,38)20-2
    3-10-5-2-6-11-23/h2,5-6,1
    0-11,13-16,21,25-26,33H,1
    ,3-4,7-9,12,17-20H2,(H3,3
    0,31)(H,32,35)/t25-,26+/m
    1/s1;
    DJNNZKJZFCRFRX-FTJBHMTQSA-N    		 NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)[CH](C
    C3CCCCC3)N[S](=O)(=O)Cc4ccccc4)cc1; c1cc
    c(cc1)CS(=O)(=O)NC(CC2CCCCC2)C(=O)N3CCCC
    3C(=O)NCc4ccc(cc4)C(=N)N; NC(=N)c1ccc(CN
    C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N
    [S](=O)(=O)Cc4ccccc4)cc1; O=C(NCc1ccc(C(
    =[N@H])N)cc1)C4N(C(=O)C(NS(=O)(=O)Cc2ccc
    cc2)CC3CCCCC3)CCC4; [H]/N=C(/c1ccc(cc1)C
    NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)
    NS(=O)(=O)Cc4ccccc4)\\N    		 N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
    35402
    S01
    CHEMBL334635
    ZINC000000601987    		 0 C27 H26 Cl N3 O InChI=1S/C27H26ClN3O/c1-1
    8-14-22-3-2-21-16-23(28)4
    -5-24(21)26(27(22)30-17-1
    8)20-8-12-31(13-9-20)25(3
    2)15-19-6-10-29-11-7-19/h
    4-7,10-11,14,16-17H,2-3,8
    -9,12-13,15H2,1H3;
    KJDFLBHKZQUEFX-UHFFFAOYSA-N    		 O=C(N4CC\C(=C2/c1ccc(Cl)cc1CCc3cc(cnc23)
    C)CC4)Cc5ccncc5; Cc1cc2c(nc1)C(=C3CCN(CC
    3)C(=O)Cc4ccncc4)c5ccc(cc5CC2)Cl; Cc1cnc
    2c(CCc3cc(Cl)ccc3C2=C4CCN(CC4)C(=O)Cc5cc
    ncc5)c1    		 1-[4-(8-CHLORO-3-METHYL-5,6-DIHYDRO-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YLIDENE)-PIPERIDIN-1-YL]-2-PYRIDIN-4-YL-ETHANONE
    35403
    S02    		 0 C18 H31 O7 P InChI=1S/C18H31O7P/c19-11
    -12-23-17-7-3-15(4-8-17)1
    -2-16-5-9-18(10-6-16)24-1
    3-14-25-26(20,21)22/h1-2,
    17-19H,3-14H2,(H2,20,21,2
    2)/b15-1-,16-2-/t17-,18-/
    m1/s1;
    OZTBGMTXOWWCDF-SEQCRYNPSA-N    		 OCCO[CH]1CC[C](CC1)=[CH][CH]=[C]2CC[CH](
    CC2)OCCO[P](O)(O)=O; O=P(O)(O)OCCOC2CC/C
    (=C/C=C1\CCC(OCCO)CC1)CC2; OCCO[CH]1CC[C
    @@](CC1)=[CH][CH]=[C@@]2CC[CH](CC2)OCCO[
    P](O)(O)=O; C1CC(=CC=C2CCC(CC2)OCCOP(=O)
    (O)O)CCC1OCCO    		 PHOSPHORIC ACID MONO-[2-(4-{2-[4-(2-HYDROXY-ETHOXY)-CYCLOHEXYLIDENE]-ETHYLIDENE}-CYCLOHEXYLOXY) -ETHYL] ESTER;
    STILBENEDIETHER NUCLEOTIDE LINKER
    35404
    S03
    ZINC000016051706    		 2 C25 H27 N5 O2 InChI=1S/C25H27N5O2/c1-32
    -21-4-2-3-18(13-21)22-15-
    30(25-23(22)24(26)27-16-2
    8-25)19-7-5-17(6-8-19)14-
    29-11-9-20(31)10-12-29/h2
    -8,13,15-16,20,31H,9-12,1
    4H2,1H3,(H2,26,27,28);
    WUYMUVBIVVABRN-UHFFFAOYSA-N    		 COc1cccc(c1)c2cn(c3ccc(CN4CCC(O)CC4)cc3)
    c5ncnc(N)c25; COc1cccc(c1)c2cn(c3c2c(ncn
    3)N)c4ccc(cc4)CN5CCC(CC5)O; O(c1cccc(c1)
    c3c2c(ncnc2n(c3)c4ccc(cc4)CN5CCC(O)CC5)N
    )C    		 1-{4-[4-AMINO-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL]BENZYL}PIPERIDIN-4-OL
    35405
    S04
    CHEMBL1229262
    ZINC000058538468    		 1 C29 H39 Cl N4 O4 S InChI=1S/C29H39ClN4O4S/c3
    0-25-14-13-23(18-31)24(17
    -25)19-32-28(35)27-12-7-1
    5-34(27)29(36)26(16-21-8-
    3-1-4-9-21)33-39(37,38)20
    -22-10-5-2-6-11-22/h2,5-6
    ,10-11,13-14,17,21,26-27,
    33H,1,3-4,7-9,12,15-16,18
    -20,31H2,(H,32,35)/t26-,2
    7+/m1/s1;
    SMGIPPNIBFQJBW-SXOMAYOGSA-N    		 NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH]
    (CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4; c1ccc(
    cc1)CS(=O)(=O)NC(CC2CCCCC2)C(=O)N3CCCC3C
    (=O)NCc4cc(ccc4CN)Cl; NCc1ccc(Cl)cc1CNC(
    =O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N[S
    ](=O)(=O)Cc4ccccc4; c1ccc(cc1)CS(=O)(=O)
    N[C@H](CC2CCCCC2)C(=O)N3CCC[C@H]3C(=O)NC
    c4cc(ccc4CN)Cl; O=C(NCc1cc(Cl)ccc1CN)C4N
    (C(=O)C(NS(=O)(=O)Cc2ccccc2)CC3CCCCC3)CC
    C4    		 N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
    35406
    S05
    CHEMBL1761844
    ZINC000071318598    		 4 C18 H22 N4 O InChI=1S/C18H22N4O/c23-18
    (22-9-3-5-15-4-1-2-6-17(1
    5)22)21-10-7-14(8-11-21)1
    6-12-19-13-20-16/h1-2,4,6
    ,12-14H,3,5,7-11H2,(H,19,
    20);
    UTSIHHDNMUZNMG-UHFFFAOYSA-N    		 c1ccc2c(c1)CCCN2C(=O)N3CCC(CC3)c4cnc[nH]
    4; O=C(N2c1ccccc1CCC2)N4CCC(c3cncn3)CC4;
    O=C(N1CCC(CC1)c2[nH]cnc2)N3CCCc4ccccc34    		 3,4-dihydroquinolin-1(2H)-yl[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone
    35407
    S06
    DB08500
    ZINC000038965477    		 1 C18 H21 N O6 InChI=1S/C18H21NO6/c20-9-
    14-15(21)16(22)17(23)18(2
    4-14)8-13(19-25-18)12-6-5
    -10-3-1-2-4-11(10)7-12/h1
    -7,13-17,19-23H,8-9H2/t13
    -,14+,15+,16-,17+,18+/m0/
    s1;
    ZCJBDRSKHARECB-PYTCMNEWSA-N    		 OC[C@H]1O[C@@]2(C[C@H](NO2)c3ccc4ccccc4c
    3)[C@H](O)[C@@H](O)[C@@H]1O; OC[CH]1O[C]
    2(C[CH](NO2)c3ccc4ccccc4c3)[CH](O)[CH](O
    )[CH]1O; O1C(C(O)C(O)C(O)C14ONC(c3cc2ccc
    cc2cc3)C4)CO; c1ccc2cc(ccc2c1)C3CC4(C(C(
    C(C(O4)CO)O)O)O)ON3; c1ccc2cc(ccc2c1)C3C
    [C@]4([C@@H]([C@H]([C@@H]([C@H](O4)CO)O)
    O)O)ON3    		 (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol;
    (1R)-3'-(2-naphthyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline]
    35408
    S07
    CHEMBL394091
    ZINC000000444937    		 3 C14 H19 N O3 InChI=1S/C14H19NO3/c1-11-
    3-4-13(12(2)9-11)18-10-14
    (16)15-5-7-17-8-6-15/h3-4
    ,9H,5-8,10H2,1-2H3;
    SPKPARPPRVMDOW-UHFFFAOYSA-N    		 Cc1ccc(c(c1)C)OCC(=O)N2CCOCC2; Cc1ccc(OC
    C(=O)N2CCOCC2)c(C)c1    		 2-(2,4-dimethylphenoxy)-1-morpholin-4-yl-ethanone
    35409
    S08    		 1 C18 H17 B N2 O6 InChI=1S/C18H17BN2O6/c20-
    17(24)16(10-4-2-1-3-5-10)
    21-18(25)11-6-7-12-13(8-1
    1)19(26)27-14(12)9-15(22)
    23/h1-8,14,16,26H,9H2,(H2
    ,20,24)(H,21,25)(H,22,23)
    /t14-,16+/m0/s1;
    IKQIDNCBKATNDV-GOEBONIOSA-N    		 B1(c2cc(ccc2C(O1)CC(=O)O)C(=O)NC(c3ccccc
    3)C(=O)N)O; B1(c2cc(ccc2[C@@H](O1)CC(=O)
    O)C(=O)N[C@H](c3ccccc3)C(=O)N)O; NC(=O)[
    CH](NC(=O)c1ccc2[CH](CC(O)=O)OB(O)c2c1)c
    3ccccc3; NC(=O)[C@H](NC(=O)c1ccc2[C@H](C
    C(O)=O)OB(O)c2c1)c3ccccc3    		 2-(6-(((R)-2-amino-2-oxo-1-phenylethyl)carbamoyl)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid;
    2-[(3S)-6-[[(1R)-2-azanyl-2-oxidanylidene-1-phenyl-ethyl]carbamoyl]-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]ethanoic acid
    35410
    S09    		 1 C24 H21 N3 O5 InChI=1S/C24H21N3O5/c28-2
    0-8-4-7-17-18(20)13-19(23
    (30)31)21(17)27-22(29)14-
    9-11-16(12-10-14)26-24(32
    )25-15-5-2-1-3-6-15/h1-12
    ,19,21,28H,13H2,(H,27,29)
    (H,30,31)(H2,25,26,32)/t1
    9-,21+/m1/s1;
    UCQXDGPOPJQAQB-CTNGQTDRSA-N    		 OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(
    NC(=O)Nc4ccccc4)cc3; c1ccc(cc1)NC(=O)Nc2
    ccc(cc2)C(=O)NC3c4cccc(c4CC3C(=O)O)O; OC
    (=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3cc
    c(NC(=O)Nc4ccccc4)cc3; O=C(Nc1ccccc1)Nc1
    ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O; c1
    ccc(cc1)NC(=O)Nc2ccc(cc2)C(=O)N[C@H]3c4c
    ccc(c4C[C@H]3C(=O)O)O    		 (1R,2R)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid
    35411
    S0A
    ZINC000010109382    		 1 C12 H16 N2 O InChI=1S/C12H16N2O/c1-9(1
    0-7-8-10)13-12(15)14-11-5
    -3-2-4-6-11/h2-6,9-10H,7-
    8H2,1H3,(H2,13,14,15)/t9-
    /m1/s1;
    VBBOGUVAPQGDSX-SECBINFHSA-N    		 O=C(Nc1ccccc1)NC(C)C2CC2; C[C@H](C1CC1)N
    C(=O)Nc2ccccc2; CC(C1CC1)NC(=O)Nc2ccccc2
    ; C[CH](NC(=O)Nc1ccccc1)C2CC2; C[C@@H](N
    C(=O)Nc1ccccc1)C2CC2    		 1-[(1R)-1-cyclopropylethyl]-3-phenylurea
    35412
    S0B
    ZINC000000527968    		 1 C12 H16 N2 S InChI=1S/C12H16N2S/c1-10-
    9-14-12(15-10)13-8-7-11-5
    -3-2-4-6-11/h2-6,10H,7-9H
    2,1H3,(H,13,14)/t10-/m1/s
    1;
    CGXLCYZPSOHWJJ-SNVBAGLBSA-N    		 C[CH]1CN=C(NCCc2ccccc2)S1; N1=C(SC(C)C1)
    NCCc2ccccc2; C[C@@H]1CN=C(NCCc2ccccc2)S1
    ; CC1CN=C(S1)NCCc2ccccc2; C[C@@H]1CN=C(S
    1)NCCc2ccccc2    		 (5R)-5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
    35413
    S0C
    CHEMBL3233604
    ZINC000003549666    		 1 C10 H14 N2 O S InChI=1S/C10H14N2OS/c13-9
    (7-8-3-1-2-4-8)12-10-11-5
    -6-14-10/h5-6,8H,1-4,7H2,
    (H,11,12,13);
    VVQKQIRCLCVCAT-UHFFFAOYSA-N    		 O=C(Nc1nccs1)CC2CCCC2; c1csc(n1)NC(=O)CC
    2CCCC2; O=C(CC1CCCC1)Nc2sccn2    		 2-cyclopentyl-N-(1,3-thiazol-2-yl)acetamide
    35414
    S0D
    CHEMBL3233605
    ZINC000009337925    		 1 C11 H10 N4 InChI=1S/C11H10N4/c1-15-7
    -8(6-12-15)11-13-9-4-2-3-
    5-10(9)14-11/h2-7H,1H3,(H
    ,13,14);
    ILAJBGJRKOVOJZ-UHFFFAOYSA-N    		 n3cc(c1nc2c(n1)cccc2)cn3C; Cn1cc(cn1)c2[
    nH]c3ccccc3n2    		 2-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazole
    35415
    S0E
    CHEMBL442384
    ZINC000002562250    		 1 C8 H5 F3 N2 S InChI=1S/C8H5F3N2S/c9-8(1
    0,11)4-1-2-5-6(3-4)14-7(1
    2)13-5/h1-3H,(H2,12,13);
    WEDYEBJLWMPPOK-UHFFFAOYSA-N    		 c1cc2c(cc1C(F)(F)F)sc(n2)N; FC(F)(F)c1cc
    c2nc(sc2c1)N; Nc1sc2cc(ccc2n1)C(F)(F)F    		 6-(trifluoromethyl)-1,3-benzothiazol-2-amine
    35416
    S0F
    CHEMBL3233606
    ZINC000000137444    		 1 C10 H9 Br N2 S InChI=1S/C10H9BrN2S/c11-8
    -3-1-7(2-4-8)5-9-6-13-10(
    12)14-9/h1-4,6H,5H2,(H2,1
    2,13);
    HGWLTZOMQZIUBW-UHFFFAOYSA-N    		 Nc1sc(Cc2ccc(Br)cc2)cn1; c1cc(ccc1Cc2cnc
    (s2)N)Br; Brc1ccc(cc1)Cc2sc(nc2)N    		 5-(4-bromobenzyl)-1,3-thiazol-2-amine
    35417
    S0G
    CHEMBL3233607
    ZINC000003379396    		 1 C10 H16 N4 O2 InChI=1S/C10H16N4O2/c1-13
    -8(11)7(9(15)12-10(13)16)
    14-5-3-2-4-6-14/h2-6,11H2
    ,1H3,(H,12,15,16);
    ABFVQIXFKQQEOF-UHFFFAOYSA-N    		 CN1C(=C(N2CCCCC2)C(=O)NC1=O)N; O=C1C(=C(
    N)N(C(=O)N1)C)N2CCCCC2; CN1C(=C(C(=O)NC1
    =O)N2CCCCC2)N    		 6-amino-1-methyl-5-(piperidin-1-yl)pyrimidine-2,4(1H,3H)-dione
    35418
    S0H    		 16 C3 H9 O4 P InChI=1S/C3H9O4P/c1-3(4)2
    -8(5,6)7/h3-4H,2H2,1H3,(H
    2,5,6,7)/t3-/m0/s1;
    ZFVCONUOLQASEW-VKHMYHEASA-N    		 C[CH](O)C[P](O)(O)=O; C[C@H](O)C[P](O)(O
    )=O; CC(CP(=O)(O)O)O; C[C@@H](CP(=O)(O)O
    )O; O=P(O)(O)CC(O)C    		 (S)-2-HYDROXYPROPYLPHOSPHONIC ACID
    35419
    S0I
    CHEMBL2094355
    ZINC000000226275    		 2 C15 H14 N2 O InChI=1S/C15H14N2O/c18-15
    -11-17(10-12-6-2-1-3-7-12
    )14-9-5-4-8-13(14)16-15/h
    1-9H,10-11H2,(H,16,18);
    BSCQZYGHGGBKLI-UHFFFAOYSA-N    		 c1ccc(cc1)CN2CC(=O)Nc3c2cccc3; O=C1CN(Cc
    2ccccc2)c3ccccc3N1; O=C2Nc1c(cccc1)N(C2)
    Cc3ccccc3    		 4-benzyl-3,4-dihydroquinoxalin-2(1H)-one
    35420
    S0J
    ZINC000003379242    		 1 C14 H19 N3 O S InChI=1S/C14H19N3OS/c1-9-
    6-12(13-8-19-14(15)16-13)
    10(2)17(9)7-11-4-3-5-18-1
    1/h6,8,11H,3-5,7H2,1-2H3,
    (H2,15,16)/t11-/m1/s1;
    IUSOSUNODUAXAY-LLVKDONJSA-N    		 Cc1cc(c(n1CC2CCCO2)C)c3csc(n3)N; Cc1cc(c
    (n1C[C@H]2CCCO2)C)c3csc(n3)N; n3c(c1c(n(
    c(c1)C)CC2OCCC2)C)csc3N; Cc1cc(c(C)n1C[C
    H]2CCCO2)c3csc(N)n3; Cc1cc(c(C)n1C[C@H]2
    CCCO2)c3csc(N)n3    		 4-{2,5-dimethyl-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine
    35421
    S0K
    CHEMBL3233609
    ZINC000000153993    		 1 C15 H16 N2 O2 S InChI=1S/C15H16N2O2S/c18-
    15(12-5-10-20-11-12)16-13
    -3-1-2-4-14(13)17-6-8-19-
    9-7-17/h1-5,10-11H,6-9H2,
    (H,16,18);
    SULRJGWRXWPTDW-UHFFFAOYSA-N    		 O=C(Nc1ccccc1N2CCOCC2)c3cscc3; c1ccc(c(c
    1)NC(=O)c2ccsc2)N3CCOCC3; O=C(Nc1ccccc1N
    2CCOCC2)c3ccsc3    		 N-[2-(morpholin-4-yl)phenyl]thiophene-3-carboxamide
    35422
    S0L
    CHEMBL4783726
    ZINC000114896012    		 2 C23 H21 N7 O InChI=1S/C23H21N7O/c31-23
    (20-11-19(8-9-24-20)29-12
    -21(25-13-29)15-4-5-15)27
    -17-3-1-2-16(10-17)22-28-
    26-14-30(22)18-6-7-18/h1-
    3,8-15,18H,4-7H2,(H,27,31
    );
    ZGCMQKWOUIMBEP-UHFFFAOYSA-N    		 N(c3cc(c1nncn1C2CC2)ccc3)C(=O)c4nccc(c4)
    n5cnc(c5)C6CC6; c1cc(cc(c1)NC(=O)c2cc(cc
    n2)n3cc(nc3)C4CC4)c5nncn5C6CC6; O=C(Nc1c
    ccc(c1)c2nncn2C3CC3)c4cc(ccn4)n5cnc(c5)C
    6CC6    		 4-(4-cyclopropyl-1H-imidazol-1-yl)-N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
    35423
    S0N
    ZINC000198511424    		 22 C32 H45 N8 O20 P3 InChI=1S/C32H45N8O20P3/c1
    -32(2,26(45)29(46)36-10-9
    -22(43)35-12-11-34-21(42)
    8-7-19(41)17-5-3-4-6-18(1
    7)31(47)48)14-57-63(54,55
    )60-62(52,53)56-13-20-25(
    59-61(49,50)51)24(44)30(5
    8-20)40-16-39-23-27(33)37
    -15-38-28(23)40/h3-6,15-1
    6,20,24-26,30,44-45H,7-14
    H2,1-2H3,(H,34,42)(H,35,4
    3)(H,36,46)(H,47,48)(H,52
    ,53)(H,54,55)(H2,33,37,38
    )(H2,49,50,51)/t20-,24-,2
    5-,26+,30-/m1/s1;
    QCTNXUGGWNSKFY-HSJNEKGZSA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH
    ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[CH](O)C(=O)NCCC(=O)NCCNC(=O)CCC(=O)
    c4ccccc4C(O)=O; CC(C)(COP(=O)(O)OP(=O)(O
    )OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)
    O)C(C(=O)NCCC(=O)NCCNC(=O)CCC(=O)c4ccccc
    4C(=O)O)O; CC(C)(CO[P@@](=O)(O)O[P@](=O)
    (O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3
    c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O
    )NCCNC(=O)CCC(=O)c4ccccc4C(=O)O)O; CC(C)
    (CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([
    C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)CCC(=
    O)c4ccccc4C(O)=O; O=C(O)c1ccccc1C(=O)CCC
    (=O)NCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(
    O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C
    4OP(=O)(O)O    		 o-succinylbenzoyl-N-coenzyme A
    35424
    S0O    		 1 C21 H21 N3 O2 S InChI=1S/C21H21N3O2S/c1-2
    1(2,26-17-9-4-3-5-10-17)2
    0(25)24-16-8-6-7-14(11-16
    )15-12-18(19(22)23)27-13-
    15/h3-13H,1-2H3,(H3,22,23
    )(H,24,25);
    CHMMRHKUETWPKV-UHFFFAOYSA-N    		 CC(C)(Oc1ccccc1)C(=O)Nc2cccc(c2)c3csc(c3
    )C(N)=N; [H]/N=C(/c1cc(cs1)c2cccc(c2)NC(
    =O)C(C)(C)Oc3ccccc3)\N; CC(C)(C(=O)Nc1cc
    cc(c1)c2cc(sc2)C(=N)N)Oc3ccccc3    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-phenoxy-propanamide
    35425
    S0P
    ZINC000000127805    		 1 C9 H8 N2 O InChI=1S/C9H8N2O/c1-7(12)
    11-9-4-2-8(6-10)3-5-9/h2-
    5H,1H3,(H,11,12);
    UFKRTEWFEYWIHD-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)C#N ~{N}-(4-cyanophenyl)ethanamide
    35426
    S0Q    		 1 C17 H20 B N3 O7 InChI=1S/C17H20BN3O7/c1-2
    0-4-5-21(9-15(20)23)14(22
    )8-19-17(26)10-2-3-11-12(
    6-10)18(27)28-13(11)7-16(
    24)25/h2-3,6,13,27H,4-5,7
    -9H2,1H3,(H,19,26)(H,24,2
    5)/t13-/m0/s1;
    WBGRQHYZWFAHOW-ZDUSSCGKSA-N    		 B1(c2cc(ccc2[C@@H](O1)CC(=O)O)C(=O)NCC(=
    O)N3CCN(C(=O)C3)C)O; B1(c2cc(ccc2C(O1)CC
    (=O)O)C(=O)NCC(=O)N3CCN(C(=O)C3)C)O; CN1
    CCN(CC1=O)C(=O)CNC(=O)c2ccc3[C@H](CC(O)=
    O)OB(O)c3c2; CN1CCN(CC1=O)C(=O)CNC(=O)c2
    ccc3[CH](CC(O)=O)OB(O)c3c2    		 2-(1-hydroxy-6-((2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl)carbamoyl)-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid;
    2-[(3S)-6-[[2-(4-methyl-3-oxidanylidene-piperazin-1-yl)-2-oxidanylidene-ethyl]carbamoyl]-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]ethanoic acid
    35427
    S0R
    CHEMBL22902
    ZINC000000399556    		 14 C13 H17 N O3 InChI=1S/C13H17NO3/c1-9(2
    )8-11(13(16)17)14-12(15)1
    0-6-4-3-5-7-10/h3-7,9,11H
    ,8H2,1-2H3,(H,14,15)(H,16
    ,17)/t11-/m0/s1;
    POLGZPYHEPOBFG-NSHDSACASA-N    		 CC(C)C[C@H](NC(=O)c1ccccc1)C(O)=O; CC(C)
    CC(C(=O)O)NC(=O)c1ccccc1; CC(C)C[CH](NC(
    =O)c1ccccc1)C(O)=O; CC(C)C[C@@H](C(=O)O)
    NC(=O)c1ccccc1    		 (2S)-2-benzamido-4-methyl-pentanoic acid
    35428
    S0S
    ZINC000000967126    		 1 C10 H14 N2 O3 S InChI=1S/C10H14N2O3S/c13-
    10-7-16(14,15)6-9(10)12-5
    -8-2-1-3-11-4-8/h1-4,9-10
    ,12-13H,5-7H2/t9-,10-/m0/
    s1;
    HNCRLYXMUJVCNN-UWVGGRQHSA-N    		 O[CH]1C[S](=O)(=O)C[CH]1NCc2cccnc2; c1cc
    (cnc1)CNC2CS(=O)(=O)CC2O; c1cc(cnc1)CN[C
    @H]2CS(=O)(=O)C[C@@H]2O; O[C@H]1C[S](=O)
    (=O)C[C@@H]1NCc2cccnc2    		 (3~{R},4~{R})-1,1-bis(oxidanylidene)-4-(pyridin-3-ylmethylamino)thiolan-3-ol
    35429
    S0T    		 1 C24 H21 N3 O5 InChI=1S/C24H21N3O5/c28-2
    0-8-4-7-17-18(20)13-19(23
    (30)31)21(17)27-22(29)14-
    9-11-16(12-10-14)26-24(32
    )25-15-5-2-1-3-6-15/h1-12
    ,19,21,28H,13H2,(H,27,29)
    (H,30,31)(H2,25,26,32)/t1
    9-,21+/m0/s1;
    UCQXDGPOPJQAQB-PZJWPPBQSA-N    		 OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3cc
    c(NC(=O)Nc4ccccc4)cc3; OC(=O)[CH]1Cc2c(O
    )cccc2[CH]1NC(=O)c3ccc(NC(=O)Nc4ccccc4)c
    c3; c1ccc(cc1)NC(=O)Nc2ccc(cc2)C(=O)NC3c
    4cccc(c4CC3C(=O)O)O; O=C(Nc1ccccc1)Nc1cc
    c(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O; c1cc
    c(cc1)NC(=O)Nc2ccc(cc2)C(=O)N[C@@H]3c4cc
    cc(c4C[C@@H]3C(=O)O)O    		 (1S,2S)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid
    35430
    S0U    		 1 C21 H22 N4 O S InChI=1S/C21H22N4OS/c1-21
    (2,25-16-8-4-3-5-9-16)20(
    26)24-17-10-6-7-14(11-17)
    15-12-18(19(22)23)27-13-1
    5/h3-13,25H,1-2H3,(H3,22,
    23)(H,24,26);
    ZFUZBVHGBLQGKL-UHFFFAOYSA-N    		 [H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C
    )Nc3ccccc3)\N; CC(C)(Nc1ccccc1)C(=O)Nc2c
    ccc(c2)c3csc(c3)C(N)=N; CC(C)(C(=O)Nc1cc
    cc(c1)c2cc(sc2)C(=N)N)Nc3ccccc3    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-phenylazanyl-propanamide
    35431
    S0V
    ZINC000001403376    		 1 C7 H9 N3 O2 S InChI=1S/C7H9N3O2S/c11-7(
    6-5-13-9-8-6)10-1-3-12-4-
    2-10/h5H,1-4H2;
    BPUDGPLMUNVDOA-UHFFFAOYSA-N    		 c1c(nns1)C(=O)N2CCOCC2; O=C(N1CCOCC1)c2c
    snn2    		 morpholin-4-yl(1,2,3-thiadiazol-4-yl)methanone
    35432
    S0W
    CHEMBL3819037
    ZINC000000129056    		 1 C9 H9 Cl O2 InChI=1S/C9H9ClO2/c10-8-4
    -1-7(2-5-8)3-6-9(11)12/h1
    -2,4-5H,3,6H2,(H,11,12);
    BBSLOKZINKEUCR-UHFFFAOYSA-N    		 c1cc(ccc1CCC(=O)O)Cl; OC(=O)CCc1ccc(Cl)c
    c1    		 3-(4-CHLOROPHENYL)PROPANOIC ACID
    35433
    S0X    		 2 C27 H27 Cl N4 O2 InChI=1S/C27H27ClN4O2/c28
    -21-8-7-20-15-31(16-25(33
    )30-12-18-5-6-18)17-27(23
    (20)11-21)9-10-32(26(27)3
    4)24-14-29-13-19-3-1-2-4-
    22(19)24/h1-4,7-8,11,13-1
    4,18H,5-6,9-10,12,15-17H2
    ,(H,30,33)/t27-/m1/s1;
    RIGXBQKBYSFBJB-HHHXNRCGSA-N    		 c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(c
    c5)Cl)CC(=O)NCC6CC6; Clc1ccc2CN(CC(=O)NC
    C3CC3)C[C@]4(CCN(C4=O)c5cncc6ccccc56)c2c
    1; Clc1ccc2CN(CC(=O)NCC3CC3)C[C]4(CCN(C4
    =O)c5cncc6ccccc56)c2c1; c1ccc2c(c1)cncc2
    N3CC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)
    NCC6CC6; Clc1ccc2CN(CC3(CCN(C3=O)c3cncc4
    ccccc43)c2c1)CC(=O)NCC1CC1    		 2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-(cyclopropylmethyl)acetamide
    35434
    S0Y    		 1 C13 H10 O3 InChI=1S/C13H10O3/c1-3-11
    -10(7-13(14)15)9-6-8(2)4-
    5-12(9)16-11/h1,4-6H,7H2,
    2H3,(H,14,15);
    AXEQPNQJJUVTJZ-UHFFFAOYSA-N    		 Cc1ccc2c(c1)c(c(o2)C#C)CC(=O)O; Cc1ccc2o
    c(C#C)c(CC(O)=O)c2c1    		 2-(2-ethynyl-5-methyl-1-benzofuran-3-yl)ethanoic acid
    35435
    S0Z
    CHEMBL5093091    		 1 C17 H16 B N O5 InChI=1S/C17H16BNO5/c1-23
    -17(21)15(11-5-3-2-4-6-11
    )19-16(20)12-7-8-13-10-24
    -18(22)14(13)9-12/h2-9,15
    ,22H,10H2,1H3,(H,19,20)/t
    15-/m1/s1;
    QLGLQJGWGVNAIY-OAHLLOKOSA-N    		 COC(=O)[C@H](NC(=O)c1ccc2COB(O)c2c1)c3cc
    ccc3; COC(=O)[CH](NC(=O)c1ccc2COB(O)c2c1
    )c3ccccc3; B1(c2cc(ccc2CO1)C(=O)N[C@H](c
    3ccccc3)C(=O)OC)O; B1(c2cc(ccc2CO1)C(=O)
    NC(c3ccccc3)C(=O)OC)O    		 methyl (R)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamido)-2-phenylacetate;
    methyl (2R)-2-[(1-oxidanyl-3H-2,1-benzoxaborol-6-yl)carbonylamino]-2-phenyl-ethanoate
    35436
    S10
    DB08501
    ZINC000001648938    		 0 C9 H18 N2 O4 InChI=1S/C9H18N2O4/c1-3-1
    4-8(12)10-6-5-7-11-9(13)1
    5-4-2/h3-7H2,1-2H3,(H,10,
    12)(H,11,13);
    BWWHOVJFNMPUKF-UHFFFAOYSA-N    		 CCOC(=O)NCCCNC(=O)OCC; O=C(OCC)NCCCNC(=O
    )OCC    		 DIETHYL PROPANE-1,3-DIYLBISCARBAMATE
    35437
    S11
    CHEMBL435128
    DB08502
    ZINC000000538635    		 1 C20 H20 Cl2 N4 O2 S InChI=1S/C20H20Cl2N4O2S/c
    1-12(2)18-19(29-16-8-14(2
    1)7-15(22)9-16)26(10-13-3
    -5-24-6-4-13)17(25-18)11-
    28-20(23)27/h3-9,12H,10-1
    1H2,1-2H3,(H2,23,27);
    YQXCVAGCMNFUMQ-UHFFFAOYSA-N    		 O=C(OCc2nc(c(Sc1cc(Cl)cc(Cl)c1)n2Cc3ccnc
    c3)C(C)C)N; CC(C)c1nc(COC(N)=O)n(Cc2ccnc
    c2)c1Sc3cc(Cl)cc(Cl)c3; CC(C)c1c(n(c(n1)
    COC(=O)N)Cc2ccncc2)Sc3cc(cc(c3)Cl)Cl    		 5-(3,5-DICHLOROPHENYL)THIO-4-ISOPROPYL-1-(PYRIDIN-4-YL-METHYL)-1H-IMIDAZOL-2-YL-METHYL CARBAMATE
    35438
    S12    		 13 C24 H46 N O9 P InChI=1S/C24H46NO9P/c1-2-
    3-4-5-6-7-8-9-10-11-12-13
    -14-15-16-17-23(27)32-18-
    21(26)19-33-35(30,31)34-2
    0-22(25)24(28)29/h9-10,21
    -22,26H,2-8,11-20,25H2,1H
    3,(H,28,29)(H,30,31)/t21-
    ,22-/m0/s1;
    JZWNYZVVZXZRRH-VXKWHMMOSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](CO[P@@](
    =O)(O)OC[C@@H](C(=O)O)N)O; CCCCCCCCC=CCC
    CCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O;
    CCCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO[P](O)
    (=O)OC[CH](N)C(O)=O; CCCCCCCC/C=C/CCCCCC
    CC(=O)OC[C@H](O)CO[P](O)(=O)OC[C@H](N)C(
    O)=O; O=C(O)C(N)COP(=O)(OCC(O)COC(=O)CCC
    CCCC/C=C/CCCCCCCC)O    		 O-[(S)-hydroxy{[(2S)-2-hydroxy-3-(octadec-9-enoyloxy)propyl]oxy}phosphoryl]-L-serine;
    1-oleoyl-2-hydroxy-sn-glycero-3-phospho-L-serine
    35439
    S13
    DB08503
    ZINC000038965475    		 1 C15 H21 N O6 InChI=1S/C15H21NO6/c1-8-2
    -4-9(5-3-8)10-6-15(22-16-
    10)14(20)13(19)12(18)11(7
    -17)21-15/h2-5,10-14,16-2
    0H,6-7H2,1H3/t10-,11+,12+
    ,13-,14+,15+/m0/s1;
    HRCKGDOSPBFICB-MZHQWRCYSA-N    		 Cc1ccc(cc1)C2C[C@]3([C@@H]([C@H]([C@@H](
    [C@H](O3)CO)O)O)O)ON2; Cc1ccc(cc1)[C@@H]
    2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[
    C@H]3O; Cc1ccc(cc1)C2CC3(C(C(C(C(O3)CO)O
    )O)O)ON2; Cc1ccc(cc1)[CH]2C[C]3(ON2)O[CH
    ](CO)[CH](O)[CH](O)[CH]3O; O1C(C(O)C(O)C
    (O)C13ONC(c2ccc(cc2)C)C3)CO    		 (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol;
    (1R)-3'-(4-methylphenyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline]
    35440
    S14
    CHEMBL237337
    DB08504
    ZINC000014947659    		 2 C22 H25 F N6 O2 InChI=1S/C22H25FN6O2/c1-2
    7(2)21(30)19(20(24)22(31)
    28-10-9-17(23)12-28)15-5-
    3-14(4-6-15)16-7-8-18-25-
    13-26-29(18)11-16/h3-8,11
    ,13,17,19-20H,9-10,12,24H
    2,1-2H3/t17-,19-,20-/m0/s
    1;
    ZNHVIJAGMFQGMS-IHPCNDPISA-N    		 FC4CCN(C(=O)C(N)C(C(=O)N(C)C)c3ccc(c1ccc
    2ncnn2c1)cc3)C4; CN(C)C(=O)C(c1ccc(cc1)c
    2ccc3ncnn3c2)C(C(=O)N4CCC(C4)F)N; CN(C)C
    (=O)[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)c2
    ccc(cc2)c3ccc4ncnn4c3; CN(C)C(=O)[C@@H](
    c1ccc(cc1)c2ccc3ncnn3c2)[C@@H](C(=O)N4CC
    [C@@H](C4)F)N; CN(C)C(=O)[CH]([CH](N)C(=
    O)N1CC[CH](F)C1)c2ccc(cc2)c3ccc4ncnn4c3    		 6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM
    35441
    S16
    CHEMBL1597669
    ZINC000000395863    		 4 C14 H11 Cl N2 O3 InChI=1S/C14H11ClN2O3/c15
    -10-4-6-11(7-5-10)16-14(2
    0)17-12-3-1-2-9(8-12)13(1
    8)19/h1-8H,(H,18,19)(H2,1
    6,17,20);
    QZVLALCHSFACLK-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Cl)C(=O)O; O
    C(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1; OC(c
    1cc(ccc1)NC(Nc2ccc(Cl)cc2)=O)=O    		 3-{[(4-chlorophenyl)carbamoyl]amino}benzoic acid
    35442
    S17
    CHEMBL406734
    DB08505
    ZINC000016052595    		 8 C18 H25 Br N2 O5 InChI=1S/C18H25BrN2O5/c1-
    26-18(24)15(12-13-8-10-14
    (19)11-9-13)20-16(22)6-4-
    2-3-5-7-17(23)21-25/h8-11
    ,15,25H,2-7,12H2,1H3,(H,2
    0,22)(H,21,23)/t15-/m0/s1;
    UPYGSQPRAHMDPD-HNNXBMFYSA-N    		 COC(=O)C(Cc1ccc(cc1)Br)NC(=O)CCCCCCC(=O)
    NO; COC(=O)[CH](Cc1ccc(Br)cc1)NC(=O)CCCC
    CCC(=O)NO; Brc1ccc(cc1)CC(C(=O)OC)NC(=O)
    CCCCCCC(=O)NO; COC(=O)[C@H](Cc1ccc(cc1)B
    r)NC(=O)CCCCCCC(=O)NO; COC(=O)[C@H](Cc1c
    cc(Br)cc1)NC(=O)CCCCCCC(=O)NO    		 methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate
    35443
    S18    		 1 C26 H37 Cu N9 O2 S InChI=1S/C26H36N6O2S.Cu.H
    N3/c33-24(10-2-1-9-23-25-
    22(19-35-23)30-26(34)31-2
    5)29-15-18-32(16-11-20-7-
    3-5-13-27-20)17-12-21-8-4
    -6-14-28-21;;1-3-2/h3-8,1
    3-14,22-23,25H,1-2,9-12,1
    5-19H2,(H,29,33)(H2,30,31
    ,34);;1H/q;+1;-1/t22-,23-
    ,25-;;/m0../s1;
    KONQVOWZMULWRO-HRKQCRCBSA-N    		 [Cu]N=[N+]=[NH-].O=C(CCCC[C@@H]1SC[C@@H]
    2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CCc4cccc
    n4; C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1
    C=CC=C4)N=[N+]=[NH-])CCNC(=O)CCCCC5C6C(C
    S5)NC(=O)N6; C1C[N]2(CCC3=CC=CC=[N]3[Cu]
    2([N]4=C1C=CC=C4)N=[N+]=[NH-])CCNC(=O)CC
    CC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6; [Cu]N
    =[N+]=[NH-].O=C(CCCC[CH]1SC[CH]2NC(=O)N[
    CH]12)NCCN(CCc3ccccn3)CCc4ccccn4    		 [N-(3-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](azido)copper
    35444
    S19
    CHEMBL1835071    		 2 C17 H22 N6 O2 InChI=1S/C17H22N6O2/c1-10
    -2-4-11(5-3-10)21-16-12(1
    5(19)24)8-20-17(23-16)22-
    14-6-7-25-9-13(14)18/h2-5
    ,8,13-14H,6-7,9,18H2,1H3,
    (H2,19,24)(H2,20,21,22,23
    )/t13-,14+/m0/s1;
    KBPYMFSSFLOJPH-UONOGXRCSA-N    		 Cc1ccc(cc1)Nc2c(cnc(n2)NC3CCOCC3N)C(=O)N
    ; Cc1ccc(Nc2nc(N[CH]3CCOC[CH]3N)ncc2C(N)
    =O)cc1; Cc1ccc(cc1)Nc2c(cnc(n2)N[C@@H]3C
    COC[C@@H]3N)C(=O)N; O=C(N)c1c(nc(nc1)NC2
    CCOCC2N)Nc3ccc(cc3)C; Cc1ccc(Nc2nc(N[C@@
    H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1    		 2-{[(3R,4R)-3-aminotetrahydro-2H-pyran-4-yl]amino}-4-[(4-methylphenyl)amino]pyrimidine-5-carboxamide;
    GSK143
    35445
    S1A
    CHEMBL1235782
    DB02859    		 6 C29 H44 O8 InChI=1S/C29H44O8/c1-18-1
    6-17-24(34-5)23(33-4)15-1
    1-10-14-22(21-12-8-7-9-13
    -21)36-28(31)20(3)29(32)2
    7(35-6)25(30)19(2)26(18)3
    7-29/h7-9,12-13,16-20,22-
    27,30,32H,10-11,14-15H2,1
    -6H3/b17-16+/t18-,19-,20+
    ,22-,23-,24+,25-,26-,27+,
    29+/m0/s1;
    WPMGNXPRKGXGBO-OFQQMTDKSA-N    		 CO[C@H]1CCCC[C@H](OC(=O)[C@@H](C)[C@@]2(
    O)O[C@@H]([C@@H](C)\C=C\[C@H]1OC)[C@@H](
    C)[C@H](O)[C@H]2OC)c3ccccc3; C[C@H]1\C=C
    \[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]
    2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)
    C)c3ccccc3)OC)OC; CO[CH]1CCCC[CH](OC(=O)
    [CH](C)[C]2(O)O[CH]([CH](C)C=C[CH]1OC)[C
    H](C)[CH](O)[CH]2OC)c3ccccc3; O=C3OC(c1c
    cccc1)CCCCC(OC)C(OC)C=CC(C2OC(O)(C(OC)C(
    O)C2C)C3C)C; CC1C=CC(C(CCCCC(OC(=O)C(C2(
    C(C(C(C1O2)C)O)OC)O)C)c3ccccc3)OC)OC    		 SORAPHEN A
    35446
    S1B
    CHEMBL5080771    		 1 C15 H19 B N2 O4 InChI=1S/C15H19BN2O4/c1-1
    5(2)14(20)17(3)6-7-18(15)
    13(19)10-4-5-11-9-22-16(2
    1)12(11)8-10/h4-5,8,21H,6
    -7,9H2,1-3H3;
    BRKQWWXXHOEPIY-UHFFFAOYSA-N    		 B1(c2cc(ccc2CO1)C(=O)N3CCN(C(=O)C3(C)C)C
    )O; CN1CCN(C(=O)c2ccc3COB(O)c3c2)C(C)(C)
    C1=O    		 4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one;
    1,3,3-trimethyl-4-[(1-oxidanyl-3H-2,1-benzoxaborol-6-yl)carbonyl]piperazin-2-one;
    4-(1-hydroxy-1,3-dihydro-2,1-benzoxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one
    35447
    S1C
    CHEMBL4166145
    ZINC000016947102    		 3 C15 H13 N O3 InChI=1S/C15H13NO3/c1-10(
    17)16-14-7-5-11(6-8-14)12
    -3-2-4-13(9-12)15(18)19/h
    2-9H,1H3,(H,16,17)(H,18,1
    9);
    ZIZLPMUXPKXCNP-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)c2cccc(c2)C(=O)O; CC(=O
    )Nc1ccc(cc1)c2cccc(c2)C(O)=O    		 3-(4-acetamidophenyl)benzoic acid
    35448
    S1D
    CHEMBL121838
    ZINC000002565543    		 3 C13 H9 F O2 InChI=1S/C13H9FO2/c14-12-
    6-4-9(5-7-12)10-2-1-3-11(
    8-10)13(15)16/h1-8H,(H,15
    ,16);
    YUQPLNXKGVRIAJ-UHFFFAOYSA-N    		 OC(=O)c1cccc(c1)c2ccc(F)cc2; c1cc(cc(c1)
    C(=O)O)c2ccc(cc2)F    		 3-(4-fluorophenyl)benzoic acid
    35449
    S1E
    CHEMBL5075330    		 1 C22 H20 B N O3 InChI=1S/C22H20BNO3/c25-2
    2(19-11-12-20-16-27-23(26
    )21(20)13-19)24(14-17-7-3
    -1-4-8-17)15-18-9-5-2-6-1
    0-18/h1-13,26H,14-16H2;
    KHPGSFWNOIQUOW-UHFFFAOYSA-N    		 B1(c2cc(ccc2CO1)C(=O)N(Cc3ccccc3)Cc4cccc
    c4)O; OB1OCc2ccc(cc12)C(=O)N(Cc3ccccc3)C
    c4ccccc4    		 N,N-dibenzyl-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamide;
    1-oxidanyl-N,N-bis(phenylmethyl)-3H-2,1-benzoxaborole-6-carboxamide
    35450
    S1F    		 1 C19 H18 N2 O5 InChI=1S/C19H18N2O5/c1-26
    -19(25)20-13-8-6-11(7-9-1
    3)17(22)21-16-14-5-3-2-4-
    12(14)10-15(16)18(23)24/h
    2-9,15-16H,10H2,1H3,(H,20
    ,25)(H,21,22)(H,23,24)/t1
    5-,16+/m0/s1;
    QZUXMBWCGJKNAA-JKSUJKDBSA-N    		 COC(=O)Nc1ccc(cc1)C(=O)N[C@H]2[C@H](Cc3c
    cccc23)C(O)=O; O=C(OC)Nc1ccc(cc1)C(=O)NC
    1c2ccccc2CC1C(=O)O; COC(=O)Nc1ccc(cc1)C(
    =O)N[CH]2[CH](Cc3ccccc23)C(O)=O; COC(=O)
    Nc1ccc(cc1)C(=O)N[C@@H]2c3ccccc3C[C@@H]2
    C(=O)O; COC(=O)Nc1ccc(cc1)C(=O)NC2c3cccc
    c3CC2C(=O)O    		 (1S,2S)-1-{4-[(methoxycarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid
    35451
    S1G
    CHEMBL32051
    ZINC000000392253    		 1 C14 H13 N O2 InChI=1S/C14H13NO2/c16-14
    (17)12-6-8-13(9-7-12)15-1
    0-11-4-2-1-3-5-11/h1-9,15
    H,10H2,(H,16,17);
    NYNAMTQEBMCHNG-UHFFFAOYSA-N    		 OC(=O)c1ccc(NCc2ccccc2)cc1; c1ccc(cc1)CN
    c2ccc(cc2)C(=O)O    		 4-[(phenylmethyl)amino]benzoic acid
    35452
    S1H
    DB03692
    ZINC000014880865    		 0 C19 H39 N O5 S InChI=1S/C19H39NO5S/c1-2-
    3-4-5-6-7-8-9-10-11-12-13
    -14-15-16-26(23,24)25-17-
    18(20)19(21)22/h18H,2-17,
    20H2,1H3,(H,21,22)/t18-/m
    0/s1;
    NKAIXQDVYXAWPS-SFHVURJKSA-N    		 CCCCCCCCCCCCCCCC[S](=O)(=O)OC[C@H](N)C(O
    )=O; CCCCCCCCCCCCCCCC[S](=O)(=O)OC[CH](N
    )C(O)=O; CCCCCCCCCCCCCCCCS(=O)(=O)OCC(C(
    =O)O)N; CCCCCCCCCCCCCCCCS(=O)(=O)OC[C@@H
    ](C(=O)O)N; O=S(=O)(OCC(N)C(=O)O)CCCCCCC
    CCCCCCCCC    		 1-HEXADECANOSULFONYL-O-L-SERINE
    35453
    S1I    		 1 C24 H23 F2 N3 O2 S InChI=1S/C24H23F2N3O2S/c2
    5-24(26)11-9-23(10-12-24,
    31-19-7-2-1-3-8-19)22(30)
    29-18-6-4-5-16(13-18)17-1
    4-20(21(27)28)32-15-17/h1
    -8,13-15H,9-12H2,(H3,27,2
    8)(H,29,30);
    XJIKVAPKYYLZHB-UHFFFAOYSA-N    		 c1ccc(cc1)OC2(CCC(CC2)(F)F)C(=O)Nc3cccc(
    c3)c4cc(sc4)C(=N)N; NC(=N)c1scc(c1)c2ccc
    c(NC(=O)C3(CCC(F)(F)CC3)Oc4ccccc4)c2; [H
    ]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C3(CCC(C
    C3)(F)F)Oc4ccccc4)\N    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4,4-bis(fluoranyl)-1-phenoxy-cyclohexane-1-carboxamide
    35454
    S1J
    CHEMBL242279
    ZINC000000319713    		 1 C13 H13 N3 O2 InChI=1S/C13H13N3O2/c14-1
    1-6-10(13(17)18)3-4-12(11
    )16-8-9-2-1-5-15-7-9/h1-7
    ,16H,8,14H2,(H,17,18);
    MHWWFBSFFVDUPF-UHFFFAOYSA-N    		 Nc1cc(ccc1NCc2cccnc2)C(O)=O; c1cc(cnc1)C
    Nc2ccc(cc2N)C(=O)O    		 3-azanyl-4-(pyridin-3-ylmethylamino)benzoic acid
    35455
    S1K
    CHEMBL5086425    		 1 C16 H15 B O5 InChI=1S/C16H15BO5/c18-16
    (19)9-15-13-8-12(6-7-14(1
    3)17(20)22-15)21-10-11-4-
    2-1-3-5-11/h1-8,15,20H,9-
    10H2,(H,18,19)/t15-/m0/s1;
    HVZSXJPAWAMXTG-HNNXBMFYSA-N    		 B1(c2ccc(cc2[C@@H](O1)CC(=O)O)OCc3ccccc3
    )O; OB1O[CH](CC(O)=O)c2cc(OCc3ccccc3)ccc
    12; B1(c2ccc(cc2C(O1)CC(=O)O)OCc3ccccc3)
    O; OB1O[C@@H](CC(O)=O)c2cc(OCc3ccccc3)cc
    c12    		 2-(5-(benzyloxy)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid;
    2-[(3S)-1-oxidanyl-5-phenylmethoxy-3H-2,1-benzoxaborol-3-yl]ethanoic acid
    35456
    S1L    		 2 C31 H30 Cl N5 O3 InChI=1S/C31H30ClN5O3/c32
    -23-9-8-22-18-36(20-30(38
    )34-24-5-3-6-25(15-24)37-
    10-12-40-13-11-37)19-28(2
    7(22)14-23)31(39)35-29-17
    -33-16-21-4-1-2-7-26(21)2
    9/h1-9,14-17,28H,10-13,18
    -20H2,(H,34,38)(H,35,39)/
    t28-/m1/s1;
    SGZDWTLRWWIYQR-MUUNZHRXSA-N    		 c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(
    cc4)Cl)CC(=O)Nc5cccc(c5)N6CCOCC6; Clc1cc
    c2CN(CC(C(=O)Nc3cncc4ccccc43)c2c1)CC(=O)
    Nc1cc(ccc1)N1CCOCC1; Clc1ccc2CN(C[CH](C(
    =O)Nc3cncc4ccccc34)c2c1)CC(=O)Nc5cccc(c5
    )N6CCOCC6; Clc1ccc2CN(C[C@@H](C(=O)Nc3cn
    cc4ccccc34)c2c1)CC(=O)Nc5cccc(c5)N6CCOCC
    6; c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc
    4)Cl)CC(=O)Nc5cccc(c5)N6CCOCC6    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[3-(morpholin-4-yl)anilino]-2-oxoethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35457
    S1M
    ZINC000000545533    		 1 C9 H14 N2 O4 InChI=1S/C9H14N2O4/c1-6(1
    2)11-4-3-10-9(14)7(11)5-8
    (13)15-2/h7H,3-5H2,1-2H3,
    (H,10,14)/t7-/m0/s1;
    XXDJRDKSNTXOKT-ZETCQYMHSA-N    		 CC(=O)N1CCNC(=O)[C@@H]1CC(=O)OC; COC(=O)
    C[C@@H]1N(CCNC1=O)C(C)=O; CC(=O)N1CCNC(=
    O)C1CC(=O)OC; COC(=O)C[CH]1N(CCNC1=O)C(C
    )=O    		 methyl 2-[(2~{S})-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanoate
    35458
    S1N    		 16 C10 H16 O2 InChI=1S/C10H16O2/c1-10(7
    -5-9-12)6-3-2-4-8-11/h6,8
    -9H,2-5,7H2,1H3/b10-6+;
    AFKSPUYAXUNQPA-UXBLZVDNSA-N    		 CC(CCC=O)=CCCCC=O; C\C(CCC=O)=C/CCCC=O;
    CC(=CCCCC=O)CCC=O; C/C(=C\CCCC=O)/CCC=O    		 (~{E})-4-methylnon-4-enedial
    35459
    S1O    		 1 C14 H17 N7 O InChI=1S/C14H17N7O/c22-8-
    10-6-21(19-18-10)11-2-1-5
    -20(7-11)14-12-3-4-15-13(
    12)16-9-17-14/h3-4,6,9,11
    ,22H,1-2,5,7-8H2,(H,15,16
    ,17)/t11-/m0/s1;
    ASNUGOSBOWLSJV-NSHDSACASA-N    		 c1c[nH]c2c1c(ncn2)N3CCCC(C3)n4cc(nn4)CO;
    OCc1cn(nn1)[CH]2CCCN(C2)c3ncnc4[nH]ccc3
    4; OCc1cn(nn1)[C@H]2CCCN(C2)c3ncnc4[nH]c
    cc34; OCc1cn(nn1)C1CN(CCC1)c1ncnc2[NH]cc
    c21; c1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)n4
    cc(nn4)CO    		 {1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol
    35460
    S1P
    CHEMBL225155
    ZINC000008860500    		 29 C18 H38 N O5 P InChI=1S/C18H38NO5P/c1-2-
    3-4-5-6-7-8-9-10-11-12-13
    -14-15-18(20)17(19)16-24-
    25(21,22)23/h14-15,17-18,
    20H,2-13,16,19H2,1H3,(H2,
    21,22,23)/b15-14+/t17-,18
    +/m0/s1;
    DUYSYHSSBDVJSM-KRWOKUGFSA-N    		 CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)
    O)N)O; CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)N
    )O; CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)
    CO[P](O)(O)=O; CCCCCCCCCCCCCC=C[CH](O)[C
    H](N)CO[P](O)(O)=O; O=P(OCC(N)C(O)/C=C/C
    CCCCCCCCCCCC)(O)O    		 (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate;
    sphingosine 1-phosphate
    35461
    S1Q    		 1 C19 H17 N3 O3 InChI=1S/C19H17N3O3/c1-22
    -18(6-3-13-7-9-20-10-8-13
    )21-16(19(22)24)11-14-4-5
    -15(23)12-17(14)25-2/h3-1
    2,23H,1-2H3/b6-3+,16-11-;
    RULMUNSYCBDHEN-KCFSPJGKSA-N    		 COc1cc(O)ccc1C=C2N=C(C=Cc3ccncc3)N(C)C2=
    O; CN1C(=NC(=Cc2ccc(cc2OC)O)C1=O)C=Cc3cc
    ncc3; CN1C(=N/C(=C\c2ccc(cc2OC)O)/C1=O)/
    C=C/c3ccncc3; COc1cc(O)ccc1\C=C2/N=C(/C=
    C/c3ccncc3)N(C)C2=O    		 (5~{Z})-5-[(2-methoxy-4-oxidanyl-phenyl)methylidene]-3-methyl-2-[(~{E})-2-pyridin-4-ylethenyl]imidazol-4-one
    35462
    S1R    		 1 C23 H23 N3 O3 S InChI=1S/C23H23N3O3S/c24-
    21(25)20-14-17(15-30-20)1
    6-5-4-6-18(13-16)26-22(27
    )23(9-11-28-12-10-23)29-1
    9-7-2-1-3-8-19/h1-8,13-15
    H,9-12H2,(H3,24,25)(H,26,
    27);
    AZHQFGHZSPYKRK-UHFFFAOYSA-N    		 NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCOCC3)Oc
    4ccccc4)c2; c1ccc(cc1)OC2(CCOCC2)C(=O)Nc
    3cccc(c3)c4cc(sc4)C(=N)N; [H]/N=C(/c1cc(
    cs1)c2cccc(c2)NC(=O)C3(CCOCC3)Oc4ccccc4)
    \N    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-phenoxy-oxane-4-carboxamide
    35463
    S1S
    ZINC000150345391    		 18 C41 H46 N4 O10 InChI=1S/C41H46N4O10/c42-
    33(46)22-32-37(50)43-23-2
    4(20-28-11-7-10-25-9-2-3-
    12-29(25)28)8-6-13-30(26-
    14-16-27(17-15-26)35(38(5
    1)52)39(53)54)31(21-34(47
    )48)36(49)45-41(40(55)44-
    32)18-4-1-5-19-41/h2-3,6-
    7,9-17,24,30-32,35H,1,4-5
    ,8,18-23H2,(H2,42,46)(H,4
    3,50)(H,44,55)(H,45,49)(H
    ,47,48)(H,51,52)(H,53,54)
    /b13-6+/t24-,30+,31-,32+/
    m0/s1;
    FYIJOFSDJMOTGX-HGOOHLDYSA-N    		 O=C(O)C(C(=O)O)c1ccc(cc1)C2C=CCC(CNC(=O)
    C(NC(=O)C3(NC(=O)C2CC(=O)O)CCCCC3)CC(=O)
    N)Cc5c4ccccc4ccc5; c1ccc2c(c1)cccc2C[C@@
    H]3C\C=C\[C@@H]([C@@H](C(=O)NC4(CCCCC4)C
    (=O)NC(C(=O)NC3)CC(=O)N)CC(=O)O)c5ccc(cc
    5)C(C(=O)O)C(=O)O; c1ccc2c(c1)cccc2CC3CC
    =CC(C(C(=O)NC4(CCCCC4)C(=O)NC(C(=O)NC3)C
    C(=O)N)CC(=O)O)c5ccc(cc5)C(C(=O)O)C(=O)O
    ; NC(=O)C[C@H]1NC(=O)C2(CCCCC2)NC(=O)[C@
    @H](CC(O)=O)[C@H](\C=C\C[C@H](CNC1=O)Cc3
    cccc4ccccc34)c5ccc(cc5)C(C(O)=O)C(O)=O;
    NC(=O)C[CH]1NC(=O)C2(CCCCC2)NC(=O)[CH](C
    C(O)=O)[CH](C=CC[CH](CNC1=O)Cc3cccc4cccc
    c34)c5ccc(cc5)C(C(O)=O)C(O)=O    		 2-(4-((9S,10S,14S,Z)-18-(2-AMINO-2-OXOETHYL)-9-(CARBOXYMETHYL)-14-(NAPHTHALEN-1-YLMETHYL)-8,17,20-TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL)PHENYL)MALONIC ACID
    35464
    S1T
    ZINC000058655516    		 4 C15 H23 N3 O8 P2 S InChI=1S/C15H23N3O8P2S/c1
    -8-12(6-11-7-17-10(3)18-1
    5(11)16)14(9(2)19)29-13(8
    )4-5-25-28(23,24)26-27(20
    ,21)22/h7,9,19H,4-6H2,1-3
    H3,(H,23,24)(H2,16,17,18)
    (H2,20,21,22)/t9-/m0/s1;
    ORVRYSKZCUVOLA-VIFPVBQESA-N    		 Cc1c(sc(c1Cc2cnc(nc2N)C)C(C)O)CCOP(=O)(O
    )OP(=O)(O)O; O=P(O)(O)OP(=O)(O)OCCc1sc(c
    (c1C)Cc2cnc(nc2N)C)C(O)C; C[C@H](O)c1sc(
    CCO[P@@](O)(=O)O[P](O)(O)=O)c(C)c1Cc2cnc
    (C)nc2N; Cc1c(sc(c1Cc2cnc(nc2N)C)[C@H](C
    )O)CCO[P@](=O)(O)OP(=O)(O)O; C[CH](O)c1s
    c(CCO[P](O)(=O)O[P](O)(O)=O)c(C)c1Cc2cnc
    (C)nc2N    		 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1S)-1-HYDROXYETHYL]-3-METHYL-2-THIENYL}ETHYL TRIHYDROGEN DIPHOSPHATE;
    2-[(1S)-1-HYDROXYETHYL]-3-DEAZA-THDP
    35465
    S1U    		 2 C33 H35 Cl N6 O2 InChI=1S/C33H35ClN6O2/c1-
    2-38-13-15-40(16-14-38)27
    -11-9-26(10-12-27)36-32(4
    1)22-39-20-24-7-8-25(34)1
    7-29(24)30(21-39)33(42)37
    -31-19-35-18-23-5-3-4-6-2
    8(23)31/h3-12,17-19,30H,2
    ,13-16,20-22H2,1H3,(H,36,
    41)(H,37,42)/t30-/m1/s1;
    DCLQGAIWDISPHM-SSEXGKCCSA-N    		 CCN1CCN(CC1)c2ccc(cc2)NC(=O)CN3Cc4ccc(cc
    4[C@@H](C3)C(=O)Nc5cncc6c5cccc6)Cl; CCN1
    CCN(CC1)c2ccc(NC(=O)CN3C[CH](C(=O)Nc4cnc
    c5ccccc45)c6cc(Cl)ccc6C3)cc2; CCN1CCN(CC
    1)c2ccc(NC(=O)CN3C[C@@H](C(=O)Nc4cncc5cc
    ccc45)c6cc(Cl)ccc6C3)cc2; CCN1CCN(CC1)c1
    ccc(NC(=O)CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2c
    ncc3ccccc32)cc1; CCN1CCN(CC1)c2ccc(cc2)N
    C(=O)CN3Cc4ccc(cc4C(C3)C(=O)Nc5cncc6c5cc
    cc6)Cl    		 (4S)-6-chloro-2-{2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl}-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35466
    S1V
    ZINC000000165539    		 2 C8 H12 N2 O InChI=1S/C8H12N2O/c1-7(11
    )10-4-2-8(6-9)3-5-10/h8H,
    2-5H2,1H3;
    NFDGRMQIOHRQHF-UHFFFAOYSA-N    		 CC(=O)N1CCC(CC1)C#N 1-ethanoylpiperidine-4-carbonitrile
    35467
    S1W
    CHEMBL2386874
    ZINC000049582255    		 1 C18 H18 N4 O2 InChI=1S/C18H18N4O2/c1-22
    (2)14-6-4-8-16(10-14)24-1
    7-11-19-18(20-12-17)21-13
    -5-3-7-15(23)9-13/h3-12,2
    3H,1-2H3,(H,19,20,21);
    MFPAAKZZUIRMKR-UHFFFAOYSA-N    		 CN(C)c1cccc(c1)Oc2cnc(nc2)Nc3cccc(c3)O;
    CN(C)c1cccc(Oc2cnc(Nc3cccc(O)c3)nc2)c1    		 3-[[5-[3-(dimethylamino)phenoxy]pyrimidin-2-yl]amino]phenol
    35468
    S1X    		 1 C21 H20 N2 O4 InChI=1S/C21H20N2O4/c24-1
    9(12-5-6-12)22-15-9-7-13(
    8-10-15)20(25)23-18-16-4-
    2-1-3-14(16)11-17(18)21(2
    6)27/h1-4,7-10,12,17-18H,
    5-6,11H2,(H,22,24)(H,23,2
    5)(H,26,27)/t17-,18+/m0/s
    1;
    YTJWUPQJUKAHJM-ZWKOTPCHSA-N    		 OC(=O)[CH]1Cc2ccccc2[CH]1NC(=O)c3ccc(NC(
    =O)C4CC4)cc3; OC(=O)[C@H]1Cc2ccccc2[C@H]
    1NC(=O)c3ccc(NC(=O)C4CC4)cc3; c1ccc2c(c1
    )CC(C2NC(=O)c3ccc(cc3)NC(=O)C4CC4)C(=O)O
    ; c1ccc2c(c1)C[C@@H]([C@@H]2NC(=O)c3ccc(
    cc3)NC(=O)C4CC4)C(=O)O; O=C(Nc1ccc(cc1)C
    (=O)NC1c2ccccc2CC1C(=O)O)C1CC1    		 (1S,2S)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid
    35469
    S1Y
    ZINC000066167075    		 1 C14 H27 N5 O5 S InChI=1S/C14H27N5O5S/c15-
    5-9-18-6-1-2-11(3-7-18)16
    -14(21)19-8-4-12(13(19)10
    -20)17-25(22,23)24/h10-13
    ,17H,1-9,15H2,(H,16,21)(H
    ,22,23,24)/t11-,12+,13+/m
    0/s1;
    FVHVSTMGNMLCNC-YNEHKIRRSA-N    		 NCCN1CCC[C@@H](CC1)NC(=O)N2CC[C@@H](N[S]
    (O)(=O)=O)[C@H]2C=O; C1C[C@@H](CC[N@](C1
    )CCN)NC(=O)N2CC[C@H]([C@H]2C=O)NS(=O)(=O
    )O; NCCN1CCC[CH](CC1)NC(=O)N2CC[CH](N[S]
    (O)(=O)=O)[CH]2C=O; C1CC(CCN(C1)CCN)NC(=
    O)N2CCC(C2C=O)NS(=O)(=O)O; O=S(=O)(O)NC2
    C(C=O)N(C(=O)NC1CCCN(CCN)CC1)CC2    		 [(2S,3R)-1-{[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl}-2-formylpyrrolidin-3-yl]sulfamic acid
    35470
    S1Z    		 1 C17 H18 N6 O InChI=1S/C17H18N6O/c1-2-1
    3(10-24)20-16-5-6-17-18-9
    -15(23(17)22-16)11-3-4-14
    -12(7-11)8-19-21-14/h3-9,
    13,24H,2,10H2,1H3,(H,19,2
    1)(H,20,22)/t13-/m1/s1;
    ZGMMFRHRGWCVND-CYBMUJFWSA-N    		 CCC(CO)Nc1ccc2ncc(n2n1)c3ccc4c(c3)c[nH]n
    4; CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc4c(c3
    )c[nH]n4; CC[CH](CO)Nc1ccc2ncc(n2n1)c3cc
    c4n[nH]cc4c3; CC[C@H](CO)Nc1ccc2ncc(n2n1
    )c3ccc4n[nH]cc4c3    		 (2~{R})-2-[[3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
    35471
    S20
    ZINC000098209385    		 2 C22 H26 N4 O InChI=1S/C22H26N4O/c1-14-
    8-18(25-21(23)10-14)7-6-1
    6-4-3-5-17(12-16)20(27)13
    -19-9-15(2)11-22(24)26-19
    /h3-5,8-12,20,27H,6-7,13H
    2,1-2H3,(H2,23,25)(H2,24,
    26)/t20-/m0/s1;
    UYRPOLYEPACPCW-FQEVSTJZSA-N    		 Cc1cc(N)nc(CCc2cccc(c2)[C@@H](O)Cc3cc(C)
    cc(N)n3)c1; Cc1cc(nc(c1)N)CCc2cccc(c2)C(
    Cc3cc(cc(n3)N)C)O; Cc1cc(N)nc(CCc2cccc(c
    2)[CH](O)Cc3cc(C)cc(N)n3)c1; n1c(N)cc(cc
    1CCc2cccc(c2)C(O)Cc3nc(N)cc(c3)C)C; Cc1c
    c(nc(c1)N)CCc2cccc(c2)[C@H](Cc3cc(cc(n3)
    N)C)O    		 (1S)-2-(6-amino-4-methylpyridin-2-yl)-1-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethanol
    35472
    S21
    CHEMBL483287
    ZINC000100718815    		 8 C10 H6 F3 N O4 InChI=1S/C10H6F3NO4/c11-1
    0(12,13)9(16)5-8(15)6-1-3
    -7(4-2-6)14(17)18/h1-4H,5
    H2;
    CDSAMNVLRSHLPN-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc(cc1)C(=O)CC(=O)C(F)(F)
    F; c1cc(ccc1C(=O)CC(=O)C(F)(F)F)[N+](=O)
    [O-]; O=[N+]([O-])c1ccc(C(=O)CC(=O)C(F)(
    F)F)cc1    		 4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
    35473
    S22
    CHEMBL1235786
    ZINC000058661129    		 1 C28 H33 N5 O4 S InChI=1S/C28H33N5O4S/c1-1
    8(2)38(35,36)26-7-5-4-6-2
    3(26)30-24-17-27(32-28-21
    (24)10-13-29-28)31-22-9-8
    -19(16-25(22)37-3)33-14-1
    1-20(34)12-15-33/h4-10,13
    ,16-18,20,34H,11-12,14-15
    H2,1-3H3,(H3,29,30,31,32);
    NMJMRSQTDLRCRQ-UHFFFAOYSA-N    		 CC(C)S(=O)(=O)c1ccccc1Nc2cc(nc3c2cc[nH]3
    )Nc4ccc(cc4OC)N5CCC(CC5)O; O=S(=O)(c1ccc
    cc1Nc2cc(nc3c2ccn3)Nc4c(OC)cc(cc4)N5CCC(
    O)CC5)C(C)C; COc1cc(ccc1Nc2cc(Nc3ccccc3[
    S](=O)(=O)C(C)C)c4cc[nH]c4n2)N5CCC(O)CC5    		 1-(4-(4-(2-(isopropylsulfonyl)phenylamino)-1H-pyrrolo[2,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol
    35474
    S23
    CHEMBL1235787
    DB08506
    ZINC000013807005    		 1 C21 H27 N2 O5 P InChI=1S/C21H27N2O5P/c1-1
    5(22)29(27,28)14-18(12-16
    -8-4-2-5-9-16)20(24)23-19
    (21(25)26)13-17-10-6-3-7-
    11-17/h2-11,15,18-19H,12-
    14,22H2,1H3,(H,23,24)(H,2
    5,26)(H,27,28)/t15-,18-,1
    9+/m1/s1;
    MMWNOZXGYRPSCJ-LZQZEXGQSA-N    		 C[C@H](N)[P@@](=O)(C[C@@H](Cc1ccccc1)C(=
    O)N[C@@H](Cc2ccccc2)C(=O)O)O; C[CH](N)[P
    ](O)(=O)C[CH](Cc1ccccc1)C(=O)N[CH](Cc2cc
    ccc2)C(O)=O; O=P(O)(C(N)C)CC(C(=O)NC(C(=
    O)O)Cc1ccccc1)Cc2ccccc2; CC(N)P(=O)(CC(C
    c1ccccc1)C(=O)NC(Cc2ccccc2)C(=O)O)O; C[C
    @H](N)[P@@](O)(=O)C[C@@H](Cc1ccccc1)C(=O
    )N[C@@H](Cc2ccccc2)C(O)=O    		 N-{(2S)-3-[(1R)-1-aminoethyl](hydroxy)phosphoryl-2-benzylpropanoyl}-L-phenylalanine
    35475
    S24
    ZINC000058650549    		 1 C7 H6 O4 S InChI=1S/C7H6O4S/c8-4-1-2
    -6(5(9)3-4)12-7(10)11/h1-
    3,8-9H,(H,10,11);
    MFTAINZKTCOZPX-UHFFFAOYSA-N    		 O=C(Sc1ccc(O)cc1O)O; OC(=O)Sc1ccc(O)cc1O
    ; c1cc(c(cc1O)O)SC(=O)O    		 S-(2,4-dihydroxyphenyl) hydrogen thiocarbonate
    35476
    S25
    CHEMBL2010809
    ZINC000034840685    		 1 C20 H23 N7 O2 S InChI=1S/C20H23N7O2S/c21-
    2-4-24-19(28)15-9-14(11-2
    2-12-15)17-13-25-20(30-17
    )26-18-10-16(1-3-23-18)27
    -5-7-29-8-6-27/h1,3,9-13H
    ,2,4-8,21H2,(H,24,28)(H,2
    3,25,26);
    TWDABHIMTXVQHI-UHFFFAOYSA-N    		 c1cnc(cc1N2CCOCC2)Nc3ncc(s3)c4cc(cnc4)C(
    =O)NCCN; NCCNC(=O)c1cncc(c1)c2sc(Nc3cc(c
    cn3)N4CCOCC4)nc2; O=C(NCCN)c4cc(c1sc(nc1
    )Nc3nccc(N2CCOCC2)c3)cnc4    		 N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide
    35477
    S26
    ZINC000584905673    		 1 C18 H13 Cl N2 O4 S2 InChI=1S/C18H13ClN2O4S2/c
    1-2-25-17(24)13-14(11-4-3
    -7-26-11)21(16(23)15(13)2
    2)18-20-10-6-5-9(19)8-12(
    10)27-18/h3-8,14,22H,2H2,
    1H3/t14-/m1/s1;
    PKERYICWLBJVFG-CQSZACIVSA-N    		 CCOC(=O)C1=C(O)C(=O)N([C@@H]1c2sccc2)c3s
    c4cc(Cl)ccc4n3; CCOC(=O)C1=C(C(=O)N(C1c2
    cccs2)c3nc4ccc(cc4s3)Cl)O; CCOC(=O)C1=C(
    C(=O)N([C@@H]1c2cccs2)c3nc4ccc(cc4s3)Cl)
    O; CCOC(=O)C1=C(O)C(=O)N([CH]1c2sccc2)c3
    sc4cc(Cl)ccc4n3    		 ethyl (2~{S})-1-(6-chloranyl-1,3-benzothiazol-2-yl)-4-oxidanyl-5-oxidanylidene-2-thiophen-2-yl-2~{H}-pyrrole-3-carboxylate;
    PS267
    35478
    S27
    CHEMBL176602
    DB08507
    ZINC000001489206    		 1 C20 H27 N2 O3 P InChI=1S/C20H27N2O3P/c1-1
    6(2)14-19(20(23)21-24)22(
    15-17-10-6-4-7-11-17)26(3
    ,25)18-12-8-5-9-13-18/h4-
    13,16,19,24H,14-15H2,1-3H
    3,(H,21,23)/t19-,26-/m1/s
    1;
    KGUVBHLPMGERAT-NIYFSFCBSA-N    		 CC(C)C[C@@H](N(Cc1ccccc1)[P@](C)(=O)c2cc
    ccc2)C(=O)NO; CC(C)C[CH](N(Cc1ccccc1)[P]
    (C)(=O)c2ccccc2)C(=O)NO; CC(C)CC(C(=O)NO
    )N(Cc1ccccc1)P(=O)(C)c2ccccc2; CC(C)C[C@
    H](C(=O)NO)[N@@](Cc1ccccc1)[P@@](=O)(C)c
    2ccccc2; O=C(NO)C(N(P(=O)(c1ccccc1)C)Cc2
    ccccc2)CC(C)C    		 N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P-[PHENYL]-P-[METHYL]PHOSPHINAMID
    35479
    S28
    CHEMBL2152430
    ZINC000095574772    		 1 C22 H27 N5 O4 S InChI=1S/C22H27N5O4S/c23-
    21(24)18-10-8-16(9-11-18)
    13-25-22(29)19-7-4-12-27(
    19)20(28)14-26-32(30,31)1
    5-17-5-2-1-3-6-17/h1-3,5-
    6,8-11,19,26H,4,7,12-15H2
    ,(H3,23,24)(H,25,29)/t19-
    /m0/s1;
    CEBNOQRCTYYHRQ-IBGZPJMESA-N    		 c1ccc(cc1)CS(=O)(=O)NCC(=O)N2CCCC2C(=O)N
    Cc3ccc(cc3)C(=N)N; [H]/N=C(/c1ccc(cc1)CN
    C(=O)[C@@H]2CCCN2C(=O)CNS(=O)(=O)Cc3cccc
    c3)\\N; NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C
    (=O)CN[S](=O)(=O)Cc3ccccc3)cc1; NC(=N)c1
    ccc(CNC(=O)[CH]2CCCN2C(=O)CN[S](=O)(=O)C
    c3ccccc3)cc1; O=C(NCc1ccc(C(=[N@H])N)cc1
    )C3N(C(=O)CNS(=O)(=O)Cc2ccccc2)CCC3    		 N-(benzylsulfonyl)glycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
    35480
    S29
    CHEMBL2152431
    ZINC000095571883    		 2 C23 H29 N5 O4 S InChI=1S/C23H29N5O4S/c1-1
    6(27-33(31,32)15-18-6-3-2
    -4-7-18)23(30)28-13-5-8-2
    0(28)22(29)26-14-17-9-11-
    19(12-10-17)21(24)25/h2-4
    ,6-7,9-12,16,20,27H,5,8,1
    3-15H2,1H3,(H3,24,25)(H,2
    6,29)/t16-,20+/m1/s1;
    RXILOHGFTAPEST-UZLBHIALSA-N    		 CC(C(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N)N
    S(=O)(=O)Cc3ccccc3; [H]/N=C(/c1ccc(cc1)C
    NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NS(=O)(=
    O)Cc3ccccc3)\\N; O=C(NCc1ccc(C(=[N@H])N)
    cc1)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C)CCC
    3; C[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CC
    C[CH]2C(=O)NCc3ccc(cc3)C(N)=N; C[C@@H](N
    [S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=
    O)NCc3ccc(cc3)C(N)=N    		 N-(benzylsulfonyl)-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
    35481
    S2A
    CHEMBL509869
    ZINC000042835812    		 0 C33 H33 N O6 InChI=1S/C33H33NO6/c1-17-
    29(36)30(37)28(34-2)32(39
    -17)40-31-22-12-13-33(25-
    16-21(38-3)10-8-18(25)9-1
    1-26(33)35)27(22)23-14-19
    -6-4-5-7-20(19)15-24(23)3
    1/h4-17,22,27-32,34,36-37
    H,1-3H3/t17-,22-,27+,28-,
    29+,30-,31+,32-,33-/m1/s1;
    JDIJVHOCLRRXFM-ILPMIGAWSA-N    		 O=C7C=Cc1ccc(OC)cc1C76C=CC5C(OC2OC(C(O)C
    (O)C2NC)C)c4cc3ccccc3cc4C56; CC1C(C(C(C(
    O1)OC2c3cc4ccccc4cc3C5C2C=CC56c7cc(ccc7C
    =CC6=O)OC)NC)O)O; CN[C@@H]1[C@@H](O)[C@@
    H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@@H]3C=C[
    C@]4([C@@H]3c5cc6ccccc6cc25)C(=O)C=Cc7cc
    c(OC)cc47; CN[CH]1[CH](O)[CH](O)[CH](C)O
    [CH]1O[CH]2[CH]3C=C[C]4([CH]3c5cc6ccccc6
    cc25)C(=O)C=Cc7ccc(OC)cc47; C[C@@H]1[C@@
    H]([C@@H]([C@H]([C@H](O1)O[C@@H]2c3cc4cc
    ccc4cc3[C@@H]5[C@H]2C=C[C@]56c7cc(ccc7C=
    CC6=O)OC)NC)O)O    		 (1R,3A'S,10'S,10A'R)-7-METHOXY-2-OXO-10',10A'-DIHYDRO-2H,3A'H-SPIRO[NAPHTHALENE-1,3'-PENTALENO[1,2-B]NAPHTHALEN]-10'-YL 2,6-DIDEOXY-2-(METHYLAMINO)-ALPHA-D-GALACTOPYRANOSIDE;
    SPIROCYCLIC ALKENE
    35482
    S2B    		 2 C16 H12 B2 O8 InChI=1S/C16H12B2O8/c19-1
    5-11-7-9(3-5-13(11)17(21,
    22)25-15)1-2-10-4-6-14-12
    (8-10)16(20)26-18(14,23)2
    4/h1-8,21-24H/q-2/b2-1+;
    SFTURCQVILCIEC-OWOJBTEDSA-N    		 O[B-]1(O)OC(=O)c2cc(C=Cc3ccc4c(c3)C(=O)O
    [B-]4(O)O)ccc12; [B-]1(c2ccc(cc2C(=O)O1)
    C=Cc3ccc4c(c3)C(=O)O[B-]4(O)O)(O)O; O[B-
    ]1(O)OC(=O)c2cc(/C=C/c3ccc4c(c3)C(=O)O[B
    -]4(O)O)ccc12; [B-]1(c2ccc(cc2C(=O)O1)/C
    =C/c3ccc4c(c3)C(=O)O[B-]4(O)O)(O)O    		 3-[(~{E})-2-[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]ethenyl]-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-one
    35483
    S2C
    DB03731
    ZINC000195757320    		 21 C5 H13 B N O5 S InChI=1S/C5H13BNO5S/c7-4(
    5(8)9)3-13-2-1-6(10,11)12
    /h4,10-12H,1-3,7H2,(H,8,9
    )/q-1/t4-/m0/s1;
    XLVRIIJULVQAMP-BYPYZUCNSA-N    		 N[C@@H](CSCC[B-](O)(O)O)C(O)=O; O=C(O)C(
    N)CSCC[B-](O)(O)O; [B-](CCSCC(C(=O)O)N)(
    O)(O)O; [B-](CCSC[C@@H](C(=O)O)N)(O)(O)O
    ; N[CH](CSCC[B-](O)(O)O)C(O)=O    		 S-2-(BORONOETHYL)-L-CYSTEINE
    35484
    S2D
    CHEMBL55771
    DB08508
    ZINC000082068115    		 2 C10 H11 N O3 InChI=1S/C10H11NO3/c1-7(1
    0(13)14)11-9(12)8-5-3-2-4
    -6-8/h2-7H,1H3,(H,11,12)(
    H,13,14)/t7-/m1/s1;
    UAQVHNZEONHPQG-SSDOTTSWSA-N    		 CC(C(=O)O)NC(=O)c1ccccc1; C[C@H](C(=O)O)
    NC(=O)c1ccccc1; O=C(NC(C(=O)O)C)c1ccccc1
    ; C[CH](NC(=O)c1ccccc1)C(O)=O; C[C@@H](N
    C(=O)c1ccccc1)C(O)=O    		 N-BENZOYL-D-ALANINE
    35485
    S2E    		 1 C23 H22 Cl N3 O3 S InChI=1S/C23H22ClN3O3S/c2
    4-17-4-6-19(7-5-17)30-23(
    8-10-29-11-9-23)22(28)27-
    18-3-1-2-15(12-18)16-13-2
    0(21(25)26)31-14-16/h1-7,
    12-14H,8-11H2,(H3,25,26)(
    H,27,28);
    MJMUMNHXDJSYIF-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)C2(CCOCC2)Oc3ccc(cc3)Cl
    )c4cc(sc4)C(=N)N; [H]/N=C(/c1cc(cs1)c2cc
    cc(c2)NC(=O)C3(CCOCC3)Oc4ccc(cc4)Cl)\N;
    NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCOCC3)Oc
    4ccc(Cl)cc4)c2    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-(4-chloranylphenoxy)oxane-4-carboxamide
    35486
    S2F
    CHEMBL5315132
    ZINC000034059866    		 1 C22 H28 F2 O5 InChI=1S/C22H28F2O5/c23-2
    2(24,15-29-16-8-4-3-5-9-1
    6)13-12-18-17(19(25)14-20
    (18)26)10-6-1-2-7-11-21(2
    7)28/h1,3-6,8-9,12-13,17-
    20,25-26H,2,7,10-11,14-15
    H2,(H,27,28)/b6-1-,13-12+
    /t17-,18-,19+,20-/m1/s1;
    KIQXRQVVYTYYAZ-VKVYFNERSA-N    		 O[CH]1C[CH](O)[CH](C=CC(F)(F)COc2ccccc2)
    [CH]1CC=CCCCC(O)=O; O[C@H]1C[C@@H](O)[C@
    H](/C=C/C(F)(F)COc2ccccc2)[C@H]1C\C=C/CC
    CC(O)=O; c1ccc(cc1)OCC(C=CC2C(CC(C2CC=CC
    CCC(=O)O)O)O)(F)F; c1ccc(cc1)OCC(/C=C/[C
    @H]2[C@@H](C[C@@H]([C@@H]2C/C=C\CCCC(=O)
    O)O)O)(F)F    		 (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-2-[(~{E})-3,3-bis(fluoranyl)-4-phenoxy-but-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoic acid;
    Tafluprost acid
    35487
    S2G
    CHEMBL1615211
    ZINC000000402967    		 8 C5 H8 O5 InChI=1S/C5H8O5/c6-3(5(9)
    10)1-2-4(7)8/h3,6H,1-2H2,
    (H,7,8)(H,9,10)/t3-/m0/s1;
    HWXBTNAVRSUOJR-VKHMYHEASA-N    		 C(CC(=O)O)[C@@H](C(=O)O)O; O[CH](CCC(O)=
    O)C(O)=O; O[C@@H](CCC(O)=O)C(O)=O; O=C(O
    )C(O)CCC(=O)O; C(CC(=O)O)C(C(=O)O)O    		 (2S)-2-HYDROXYPENTANEDIOIC ACID
    35488
    S2H    		 2 H2 S2 InChI=1S/H2S2/c1-2/h1-2H;
    BWGNESOTFCXPMA-UHFFFAOYSA-N    		 SS Hydrogen disulfide
    35489
    S2I
    ZINC000230586442    		 2 C22 H25 N5 O InChI=1S/C22H25N5O/c28-15
    -5-12-24-20-16-21(26-22(2
    5-20)19-8-3-4-11-23-19)27
    -13-9-17-6-1-2-7-18(17)10
    -14-27/h1-4,6-8,11,16,28H
    ,5,9-10,12-15H2,(H,24,25,
    26);
    XLIJLZCIQJERJQ-UHFFFAOYSA-N    		 OCCCNc1cc(nc(n1)c2ccccn2)N3CCc4ccccc4CC3
    ; c1ccc2c(c1)CCN(CC2)c3cc(nc(n3)c4ccccn4
    )NCCCO    		 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propan-1-ol
    35490
    S2J
    ZINC000000542893    		 1 C10 H17 N3 O4 InChI=1S/C10H17N3O4/c1-3-
    11-10(16)13-5-4-12-9(15)7
    (13)6-8(14)17-2/h7H,3-6H2
    ,1-2H3,(H,11,16)(H,12,15)
    /t7-/m1/s1;
    RSMBLBWVWNZVOE-SSDOTTSWSA-N    		 CCNC(=O)N1CCNC(=O)C1CC(=O)OC; CCNC(=O)N1
    CCNC(=O)[CH]1CC(=O)OC; CCNC(=O)N1CCNC(=O
    )[C@H]1CC(=O)OC    		 methyl 2-[(2~{R})-1-(ethylcarbamoyl)-3-oxidanylidene-piperazin-2-yl]ethanoate
    35491
    S2K
    ZINC000027077082    		 1 C12 H21 N3 O7 InChI=1S/C12H21N3O7/c13-6
    (10(17)18)2-1-3-8(12(21)2
    2)15-9(16)5-4-7(14)11(19)
    20/h6-8H,1-5,13-14H2,(H,1
    5,16)(H,17,18)(H,19,20)(H
    ,21,22)/t6-,7+,8-/m0/s1;
    QIFGMZZTJRULMA-RNJXMRFFSA-N    		 N[CH](CCC[CH](NC(=O)CC[CH](N)C(O)=O)C(O)
    =O)C(O)=O; N[C@@H](CCC[C@H](NC(=O)CC[C@@
    H](N)C(O)=O)C(O)=O)C(O)=O; C(CC(C(=O)O)N
    )CC(C(=O)O)NC(=O)CCC(C(=O)O)N; C(C[C@@H]
    (C(=O)O)N)C[C@@H](C(=O)O)NC(=O)CC[C@H](C
    (=O)O)N    		 (2~{S},6~{S})-2-azanyl-6-[[(4~{R})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]heptanedioic acid
    35492
    S2L
    CHEMBL4099088    		 0 C14 H11 Cl O3 InChI=1S/C14H11ClO3/c15-1
    4-8-11(16)4-3-10(14)2-1-9
    -5-12(17)7-13(18)6-9/h1-8
    ,16-18H/b2-1+;
    YSKUNWVWMAIANA-OWOJBTEDSA-N    		 Oc1ccc(\C=C\c2cc(O)cc(O)c2)c(Cl)c1; Oc1c
    cc(C=Cc2cc(O)cc(O)c2)c(Cl)c1; c1cc(c(cc1
    O)Cl)C=Cc2cc(cc(c2)O)O; c1cc(c(cc1O)Cl)/
    C=C/c2cc(cc(c2)O)O; c1c(cc(cc1O)[C@H]=Cc
    2c(cc(cc2)O)Cl)O    		 5-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol
    35493
    S2M
    ZINC000058651099    		 0 C13 H21 N2 O9 P S InChI=1S/C13H21N2O9PS/c1-
    7-5-15(13(26)14-11(7)17)1
    2-10(22-4-3-21-2)9(16)8(2
    4-12)6-23-25(18,19)20/h5,
    8-10,12,16H,3-4,6H2,1-2H3
    ,(H,14,17,26)(H2,18,19,20
    )/t8-,9-,10-,12-/m1/s1;
    BCVUFQXUUOAMEV-DNRKLUKYSA-N    		 O=C1NC(=S)N(C=C1C)C2OC(C(O)C2OCCOC)COP(=
    O)(O)O; CC1=CN(C(=S)NC1=O)[C@H]2[C@@H]([
    C@@H]([C@H](O2)COP(=O)(O)O)O)OCCOC; COCC
    O[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C
    @H]1N2C=C(C)C(=O)NC2=S; CC1=CN(C(=S)NC1=
    O)C2C(C(C(O2)COP(=O)(O)O)O)OCCOC; COCCO[
    CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=
    C(C)C(=O)NC2=S    		 2'-O-[2-(METHOXY)ETHYL]-2-THIOTHYMIDINE-5'-MONOPHOSPHATE
    35494
    S2N
    ZINC000058638930    		 3 C24 H47 N2 O9 P S InChI=1S/C24H47N2O9PS/c1-
    5-6-7-8-9-10-11-12-19(27)
    17-21(29)37-16-15-25-20(2
    8)13-14-26-23(31)22(30)24
    (2,3)18-35-36(32,33)34-4/
    h19,22,27,30H,5-18H2,1-4H
    3,(H,25,28)(H,26,31)(H,32
    ,33)/t19-,22+/m1/s1;
    RYLXPSVPJNKBKQ-KNQAVFIVSA-N    		 CCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)
    (C)COP(=O)(O)OC)O)O; CCCCCCCCC[C@@H](O)C
    C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[
    P@](O)(=O)OC; CCCCCCCCC[CH](O)CC(=O)SCCN
    C(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O
    C; CCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O
    )[C@@H](C(C)(C)CO[P@@](=O)(O)OC)O)O; O=C
    (SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
    C)CC(O)CCCCCCCCC    		 S-[2-({N-[(2R)-2-hydroxy-4-{[(S)-hydroxy(methoxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxydodecanethioate
    35495
    S2O
    CHEMBL6784
    ZINC000013442505    		 8 C8 H11 N O3 S InChI=1S/C8H11NO3S/c9-13(
    11,12)8-3-1-7(2-4-8)5-6-1
    0/h1-4,10H,5-6H2,(H2,9,11
    ,12);
    RYKHXKKLCRPAJP-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccc(cc1)CCO; c1cc(ccc1CCO)S(
    =O)(=O)N; N[S](=O)(=O)c1ccc(CCO)cc1    		 4-(2-hydroxyethyl)benzenesulfonamide
    35496
    S2P
    CHEMBL429594    		 3 C5 H7 N3 O3 S InChI=1S/C5H7N3O3S/c6-2(5
    (10)11)1-3-4(9)8-12-7-3/h
    2H,1,6H2,(H,8,9)(H,10,11)
    /t2-/m0/s1;
    SEVVPWOEIHLQGH-REOHCLBHSA-N    		 N[C@@H](Cc1nsnc1O)C(O)=O; O=C(O)C(N)Cc1n
    snc1O; C(c1c(nsn1)O)[C@@H](C(=O)O)N; N[C
    H](Cc1nsnc1O)C(O)=O; C(c1c(nsn1)O)C(C(=O
    )O)N    		 (2S)-2-amino-3-(4-hydroxy-1,2,5-thiadiazol-3-yl)propanoic acid
    35497
    S2Q
    ZINC000012800040    		 2 C18 H20 N4 O4 S InChI=1S/C18H20N4O4S/c1-1
    0(2)16-15-8-13(9-20-18(15
    )26-22-16)17(23)21-11(3)1
    2-5-4-6-14(7-12)27(19,24)
    25/h4-11H,1-3H3,(H,21,23)
    (H2,19,24,25)/t11-/m1/s1;
    HRWBSXDFUWMVHN-LLVKDONJSA-N    		 CC(C)c1c2cc(cnc2on1)C(=O)NC(C)c3cccc(c3)
    S(=O)(=O)N; C[C@H](c1cccc(c1)S(=O)(=O)N)
    NC(=O)c2cc3c(noc3nc2)C(C)C; CC(C)c1noc2n
    cc(cc12)C(=O)N[C@H](C)c3cccc(c3)[S](N)(=
    O)=O; CC(C)c1noc2ncc(cc12)C(=O)N[CH](C)c
    3cccc(c3)[S](N)(=O)=O    		 3-propan-2-yl-~{N}-[(1~{R})-1-(3-sulfamoylphenyl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
    35498
    S2R    		 1 C21 H20 N2 O4 InChI=1S/C21H20N2O4/c24-1
    9(12-5-6-12)22-15-9-7-13(
    8-10-15)20(25)23-18-16-4-
    2-1-3-14(16)11-17(18)21(2
    6)27/h1-4,7-10,12,17-18H,
    5-6,11H2,(H,22,24)(H,23,2
    5)(H,26,27)/t17-,18+/m1/s
    1;
    YTJWUPQJUKAHJM-MSOLQXFVSA-N    		 c1ccc2c(c1)C[C@H]([C@H]2NC(=O)c3ccc(cc3)
    NC(=O)C4CC4)C(=O)O; OC(=O)[CH]1Cc2ccccc2
    [CH]1NC(=O)c3ccc(NC(=O)C4CC4)cc3; OC(=O)
    [C@@H]1Cc2ccccc2[C@@H]1NC(=O)c3ccc(NC(=O
    )C4CC4)cc3; c1ccc2c(c1)CC(C2NC(=O)c3ccc(
    cc3)NC(=O)C4CC4)C(=O)O; O=C(Nc1ccc(cc1)C
    (=O)NC1c2ccccc2CC1C(=O)O)C1CC1    		 (1R,2R)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid
    35499
    S2S
    ZINC000000571755    		 2 C8 H10 N2 O3 S InChI=1S/C8H10N2O3S/c1-14
    (12,13)10-7-4-2-6(3-5-7)8
    (9)11/h2-5,10H,1H3,(H2,9,
    11);
    DVCWUTSWCVQZSC-UHFFFAOYSA-N    		 C[S](=O)(=O)Nc1ccc(cc1)C(N)=O; CS(=O)(=O
    )Nc1ccc(cc1)C(=O)N    		 4-(methylsulfonylamino)benzamide
    35500
    S2T
    ZINC000033979015    		 4 C10 H9 Cl O4 InChI=1S/C10H9ClO4/c1-6(1
    2)15-9(10(13)14)7-4-2-3-5
    -8(7)11/h2-5,9H,1H3,(H,13
    ,14)/t9-/m0/s1;
    KCSVPDYDUYOIJU-VIFPVBQESA-N    		 CC(=O)OC(c1ccccc1Cl)C(=O)O; CC(=O)O[C@@H
    ](c1ccccc1Cl)C(=O)O; CC(=O)O[C@H](C(O)=O
    )c1ccccc1Cl; Clc1ccccc1C(OC(=O)C)C(=O)O;
    CC(=O)O[CH](C(O)=O)c1ccccc1Cl    		 (2S)-(acetyloxy)(2-chlorophenyl)ethanoic acid
    35501
    S2U    		 1 C22 H23 N3 O3 S InChI=1S/C22H23N3O3S/c1-2
    2(2,28-18-9-7-17(27-3)8-1
    0-18)21(26)25-16-6-4-5-14
    (11-16)15-12-19(20(23)24)
    29-13-15/h4-13H,1-3H3,(H3
    ,23,24)(H,25,26);
    ZQLNPUVERWATSL-UHFFFAOYSA-N    		 COc1ccc(OC(C)(C)C(=O)Nc2cccc(c2)c3csc(c3
    )C(N)=N)cc1; CC(C)(C(=O)Nc1cccc(c1)c2cc(
    sc2)C(=N)N)Oc3ccc(cc3)OC; [H]/N=C(\c1cc(
    cs1)c2cccc(c2)NC(=O)C(C)(C)Oc3ccc(cc3)OC
    )/N    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-methoxyphenoxy)-2-methyl-propanamide
    35502
    S2V
    CHEMBL37159
    ZINC000000110644    		 1 C13 H16 F N O2 InChI=1S/C13H16FNO2/c1-15
    -7-5-12(6-8-15)17-13(16)1
    0-3-2-4-11(14)9-10/h2-4,9
    ,12H,5-8H2,1H3;
    ZFURYJWOGQNUPY-UHFFFAOYSA-N    		 CN1CCC(CC1)OC(=O)c2cccc(F)c2; CN1CCC(CC1
    )OC(=O)c2cccc(c2)F    		 (1-methylpiperidin-4-yl) 3-fluoranylbenzoate
    35503
    S2W
    CHEMBL5084055    		 1 C18 H17 F3 N4 InChI=1S/C18H17F3N4/c1-10
    (12-7-13(18(19,20)21)9-14
    (22)8-12)23-17-15-5-3-4-6
    -16(15)24-11(2)25-17/h3-1
    0H,22H2,1-2H3,(H,23,24,25
    )/t10-/m1/s1;
    CVDHTLSRRHNJAW-SNVBAGLBSA-N    		 Cc1nc2ccccc2c(n1)N[C@H](C)c3cc(cc(c3)N)C
    (F)(F)F; Cc1nc2ccccc2c(n1)NC(C)c3cc(cc(c
    3)N)C(F)(F)F; C[C@@H](Nc1nc(C)nc2ccccc12
    )c3cc(N)cc(c3)C(F)(F)F; C[CH](Nc1nc(C)nc
    2ccccc12)c3cc(N)cc(c3)C(F)(F)F    		 ~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-quinazolin-4-amine
    35504
    S2X
    CHEMBL3774598
    ZINC000263620680    		 2 C14 H12 N2 O4 InChI=1S/C14H12N2O4/c1-8(
    17)16-10-2-3-13(18)11(7-1
    0)12-6-9(14(19)20)4-5-15-
    12/h2-7,18H,1H3,(H,16,17)
    (H,19,20);
    KWHVUGFDWSYWJF-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(c(c1)c2cc(ccn2)C(=O)O)O; CC
    (=O)Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O    		 2-(5-acetamido-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
    35505
    S2Y
    ZINC000000575186    		 3 C14 H14 F N O InChI=1S/C14H14FNO/c1-17-
    14-8-6-13(7-9-14)16-10-11
    -2-4-12(15)5-3-11/h2-9,16
    H,10H2,1H3;
    QHNUQKUZGHGTCA-UHFFFAOYSA-N    		 COc1ccc(cc1)NCc2ccc(cc2)F; COc1ccc(NCc2c
    cc(F)cc2)cc1    		 ~{N}-[(4-fluorophenyl)methyl]-4-methoxy-aniline
    35506
    S2Z
    CHEMBL5087955    		 2 C19 H21 N3 O2 InChI=1S/C19H21N3O2/c1-12
    (14-8-6-5-7-9-14)20-19-15
    -10-17(23-3)18(24-4)11-16
    (15)21-13(2)22-19/h5-12H,
    1-4H3,(H,20,21,22)/t12-/m
    1/s1;
    SQSDNOVLVOTMJE-GFCCVEGCSA-N    		 Cc1nc2cc(c(cc2c(n1)NC(C)c3ccccc3)OC)OC;
    COc1cc2nc(C)nc(N[C@H](C)c3ccccc3)c2cc1OC
    ; Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3ccccc3)O
    C)OC; COc1cc2nc(C)nc(N[CH](C)c3ccccc3)c2
    cc1OC    		 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
    35507
    S30
    CHEMBL1213116
    ZINC000051768789    		 1 C25 H21 N7 O2 InChI=1S/C25H21N7O2/c1-15
    -7-3-4-11-19(15)32-20(29-
    17-9-5-8-16(2)21(17)25(32
    )34)13-31-24-22(23(26)27-
    14-28-24)18(30-31)10-6-12
    -33/h3-5,7-9,11,14,33H,12
    -13H2,1-2H3,(H2,26,27,28);
    GJBJSDBBRWPDBE-UHFFFAOYSA-N    		 Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c(
    n4)C#CCO)c(ncn5)N; Cc1ccccc1N2C(=Nc3cccc
    (C)c3C2=O)Cn4nc(C#CCO)c5c(N)ncnc45; O=C2
    N(c1ccccc1C)C(=Nc3cccc(c23)C)Cn5nc(C#CCO
    )c4c(ncnc45)N    		 2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
    35508
    S31    		 1 C27 H39 Cu N9 O3 S InChI=1S/C27H38N6O2S.Cu.H
    N3.H2O/c34-25(11-2-1-10-2
    4-26-23(20-36-24)31-27(35
    )32-26)30-16-7-17-33(18-1
    2-21-8-3-5-14-28-21)19-13
    -22-9-4-6-15-29-22;;1-3-2
    ;/h3-6,8-9,14-15,23-24,26
    H,1-2,7,10-13,16-20H2,(H,
    30,34)(H2,31,32,35);;1H;1
    H2/q;+2;-1;/p-1/t23-,24-,
    26-;;;/m0.../s1;
    PEDLMSAQKQLGPS-RGZPRUOZSA-M    		 C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC
    =C4)(N=[N+]=[NH-])[O])CCCNC(=O)CCCCC5C6C
    (CS5)NC(=O)N6; O.[Cu]N=[N+]=[NH-].O=C(CC
    CC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCN(CCc3cc
    ccn3)CCc4ccccn4; O.[Cu]N=[N+]=[NH-].O=C(
    CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN
    (CCc3ccccn3)CCc4ccccn4; C1C[N]2(CCC3=CC=
    CC=[N]3[Cu]2([N]4=C1C=CC=C4)(N=[N+]=[NH-
    ])[O])CCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS
    5)NC(=O)N6    		 [N-(3-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}propyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](azido)(hydroxy)copper
    35509
    S32    		 1 C27 H38 Cu N6 O3 S InChI=1S/C27H38N6O2S.Cu.H
    2O/c34-25(11-2-1-10-24-26
    -23(20-36-24)31-27(35)32-
    26)30-16-7-17-33(18-12-21
    -8-3-5-14-28-21)19-13-22-
    9-4-6-15-29-22;;/h3-6,8-9
    ,14-15,23-24,26H,1-2,7,10
    -13,16-20H2,(H,30,34)(H2,
    31,32,35);;1H2/q;+1;/p-1/
    t23-,24-,26-;;/m0../s1;
    PNZAMFOPABFOOE-KNJZPGARSA-M    		 C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC
    =C4)[O])CCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6;
    O.[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]1
    2)NCCCN(CCc3ccccn3)CCc4ccccn4; C1C[N]2(C
    CC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)[O])C
    CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O
    )N6; O=C1NC2CSC(C2N1)CCCCC(NCCCN45CCc3cc
    ccn3[Cu]4(n6c(CC5)cccc6)O)=O; O.[Cu].O=C
    (CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCC
    N(CCc3ccccn3)CCc4ccccn4    		 [N-(3-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}propyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](hydroxy)copper
    35510
    S33
    ZINC000098209386    		 1 C32 H34 Cl2 N6 O6 S InChI=1S/C32H34Cl2N6O6S/c
    1-46-29-11-10-25(14-26(29
    )34)47(44,45)39-27(15-30(
    41)37-18-21-6-4-20(16-35)
    5-7-21)32(43)40-12-2-3-28
    (40)31(42)38-19-23-13-24(
    33)9-8-22(23)17-36/h4-11,
    13-14,27-28,39H,2-3,12,15
    ,17-19,36H2,1H3,(H,37,41)
    (H,38,42)/t27-,28-/m0/s1;
    MSHHPYQVXLZTQG-NSOVKSMOSA-N    		 COc1ccc(cc1Cl)S(=O)(=O)NC(CC(=O)NCc2ccc(
    cc2)C#N)C(=O)N3CCCC3C(=O)NCc4cc(ccc4CN)C
    l; COc1ccc(cc1Cl)S(=O)(=O)N[C@@H](CC(=O)
    NCc2ccc(cc2)C#N)C(=O)N3CCC[C@H]3C(=O)NCc
    4cc(ccc4CN)Cl; COc1ccc(cc1Cl)[S](=O)(=O)
    N[C@@H](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC
    [C@H]3C(=O)NCc4cc(Cl)ccc4CN; O=C(NCc1cc(
    Cl)ccc1CN)C4N(C(=O)C(NS(=O)(=O)c2ccc(OC)
    c(Cl)c2)CC(=O)NCc3ccc(C#N)cc3)CCC4; COc1
    ccc(cc1Cl)[S](=O)(=O)N[CH](CC(=O)NCc2ccc
    (cc2)C#N)C(=O)N3CCC[CH]3C(=O)NCc4cc(Cl)c
    cc4CN    		 (2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2S)-2-[(3-chloranyl-4-methoxy-phenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxidanylidene-butanoyl]pyrrolidine-2-carboxamide
    35511
    S34
    ZINC000000372245    		 2 C9 H9 N3 O InChI=1S/C9H9N3O/c10-4-1-
    9(13)12-7-8-2-5-11-6-3-8/
    h2-3,5-6H,1,7H2,(H,12,13);
    ACPRFCGKSGKRCH-UHFFFAOYSA-N    		 c1cnccc1CNC(=O)CC#N; O=C(CC#N)NCc1ccncc1 2-cyano-~{N}-(pyridin-4-ylmethyl)ethanamide
    35512
    S35
    CHEMBL2171392
    ZINC000095554844    		 2 C26 H30 F N3 O5 InChI=1S/C26H30FN3O5/c1-1
    6-9-5-6-10-17(16)19(14-24
    (32)33)28-25(34)20-13-23(
    35-15-22(31)26(2,3)4)30(2
    9-20)21-12-8-7-11-18(21)2
    7/h5-13,19,22,31H,14-15H2
    ,1-4H3,(H,28,34)(H,32,33)
    /t19-,22-/m0/s1;
    PUJVTKSRQZHCAT-UGKGYDQZSA-N    		 Cc1ccccc1[C@H](CC(=O)O)NC(=O)c2cc(n(n2)c
    3ccccc3F)OC[C@@H](C(C)(C)C)O; Cc1ccccc1C
    (CC(=O)O)NC(=O)c2cc(n(n2)c3ccccc3F)OCC(C
    (C)(C)C)O; Cc1ccccc1[C@H](CC(O)=O)NC(=O)
    c2cc(OC[C@H](O)C(C)(C)C)n(n2)c3ccccc3F;
    Cc1ccccc1[CH](CC(O)=O)NC(=O)c2cc(OC[CH](
    O)C(C)(C)C)n(n2)c3ccccc3F; O=C(O)CC(c1cc
    ccc1C)NC(=O)c3nn(c2c(F)cccc2)c(OCC(O)C(C
    )(C)C)c3    		 (3S)-3-({[1-(2-fluorophenyl)-5-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid
    35513
    S36
    ZINC000043132782    		 2 C19 H21 N O3 InChI=1S/C19H21NO3/c1-12(
    2)15-9-16(18(22)10-17(15)
    21)19(23)20-8-7-13-5-3-4-
    6-14(13)11-20/h3-6,9-10,1
    2,21-22H,7-8,11H2,1-2H3;
    ZBQGGHXOKIRSAH-UHFFFAOYSA-N    		 CC(C)c1cc(c(cc1O)O)C(=O)N2CCc3ccccc3C2;
    O=C(c1cc(c(O)cc1O)C(C)C)N3Cc2c(cccc2)CC3
    ; CC(C)c1cc(c(O)cc1O)C(=O)N2CCc3ccccc3C2    		 3,4-dihydroisoquinolin-2(1H)-yl[2,4-dihydroxy-5-(propan-2-yl)phenyl]methanone
    35514
    S37
    ZINC000096927911    		 2 C12 H20 N O9 P InChI=1S/C12H20NO9P/c1-7(
    14)13-9(12(19)20)4-5-23(2
    1,22)6-8(11(17)18)2-3-10(
    15)16/h8-9H,2-6H2,1H3,(H,
    13,14)(H,15,16)(H,17,18)(
    H,19,20)(H,21,22)/t8-,9+/
    m1/s1;
    PTZXXIYPZPFQTH-BDAKNGLRSA-N    		 CC(=O)NC(CCP(=O)(CC(CCC(=O)O)C(=O)O)O)C(
    =O)O; CC(=O)N[C@@H](CCP(=O)(C[C@@H](CCC(
    =O)O)C(=O)O)O)C(=O)O; CC(=O)N[CH](CC[P](
    O)(=O)C[CH](CCC(O)=O)C(O)=O)C(O)=O; CC(=
    O)N[C@@H](CC[P](O)(=O)C[C@@H](CCC(O)=O)C
    (O)=O)C(O)=O    		 (2~{S})-2-[[[(3~{S})-3-acetamido-4-oxidanyl-4-oxidanylidene-butyl]-oxidanyl-phosphoryl]methyl]pentanedioic acid
    35515
    S38
    CHEMBL1615212    		 2 C17 H14 N2 O InChI=1S/C17H14N2O/c18-11
    -12-6-8-14(9-7-12)17(20)1
    9-16-10-15(16)13-4-2-1-3-
    5-13/h1-9,15-16H,10H2,(H,
    19,20)/t15-,16+/m1/s1;
    RPFFDFASGIBGIP-CVEARBPZSA-N    		 O=C(N[CH]1C[CH]1c2ccccc2)c3ccc(cc3)C#N;
    c1ccc(cc1)C2CC2NC(=O)c3ccc(cc3)C#N; O=C(
    N[C@H]1C[C@@H]1c2ccccc2)c3ccc(cc3)C#N; O
    =C(NC2CC2c1ccccc1)c3ccc(C#N)cc3; c1ccc(c
    c1)[C@H]2C[C@@H]2NC(=O)c3ccc(cc3)C#N    		 4-cyano-N-[(1S,2R)-2-phenylcyclopropyl]benzamide
    35516
    S39    		 2 C28 H22 Cl N5 O2 S InChI=1S/C28H22ClN5O2S/c2
    9-19-6-5-18-13-34(15-27(3
    5)32-20-7-8-26-24(10-20)3
    1-16-37-26)14-23(22(18)9-
    19)28(36)33-25-12-30-11-1
    7-3-1-2-4-21(17)25/h1-12,
    16,23H,13-15H2,(H,32,35)(
    H,33,36)/t23-/m1/s1;
    QLTJDOSMDPTNNG-HSZRJFAPSA-N    		 Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)
    c2c1)CC(=O)Nc5ccc6scnc6c5; Clc1ccc2CN(CC
    (C(=O)Nc3cncc4ccccc43)c2c1)CC(=O)Nc1cc2n
    csc2cc1; c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN
    (Cc4c3cc(cc4)Cl)CC(=O)Nc5ccc6c(c5)ncs6;
    c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)C
    l)CC(=O)Nc5ccc6c(c5)ncs6; Clc1ccc2CN(C[C
    H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)Nc5cc
    c6scnc6c5    		 (4S)-2-{2-[(1,3-benzothiazol-5-yl)amino]-2-oxoethyl}-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35517
    S3A    		 8 C12 H21 N O12 P2 InChI=1S/C12H21NO12P2/c1-
    7(14)13-9(12(19)20)4-5-26
    (21,25-27(22,23)24)6-8(11
    (17)18)2-3-10(15)16/h8-9H
    ,2-6H2,1H3,(H,13,14)(H,15
    ,16)(H,17,18)(H,19,20)(H2
    ,22,23,24)/t8-,9-,26+/m1/
    s1;
    GAWJDXYZTLOFMC-UXDGFGRTSA-N    		 CC(=O)N[CH](CC[P](=O)(C[CH](CCC(O)=O)C(O
    )=O)O[P](O)(O)=O)C(O)=O; CC(=O)NC(CCP(=O
    )(CC(CCC(=O)O)C(=O)O)OP(=O)(O)O)C(=O)O;
    CC(=O)N[C@H](CC[P@@](=O)(C[C@@H](CCC(O)=
    O)C(O)=O)O[P](O)(O)=O)C(O)=O; CC(=O)N[C@
    H](CC[P@@](=O)(C[C@@H](CCC(=O)O)C(=O)O)O
    P(=O)(O)O)C(=O)O    		 (2~{S})-2-[[[(3~{R})-3-acetamido-4-oxidanyl-4-oxidanylidene-butyl]-phosphonooxy-phosphoryl]methyl]pentanedioic acid
    35518
    S3B
    ZINC000058638932    		 1 C11 H12 O4 InChI=1S/C11H12O4/c1-3-9(
    12)15-10-7(2)5-4-6-8(10)1
    1(13)14/h4-6H,3H2,1-2H3,(
    H,13,14);
    NFOCQVCAZPKUKW-UHFFFAOYSA-N    		 CCC(=O)Oc1c(cccc1C(=O)O)C; CCC(=O)Oc1c(C
    )cccc1C(O)=O; O=C(Oc1c(cccc1C)C(=O)O)CC    		 3-methyl-2-(propanoyloxy)benzoic acid
    35519
    S3C
    CHEMBL3792857
    ZINC000214000735    		 8 C9 H5 Cl3 O2 S InChI=1S/C9H5Cl3O2S/c10-5
    -1-2-6(11)8(12)4(5)3-7(15
    )9(13)14/h1-3,15H,(H,13,1
    4)/b7-3-;
    ZCOCHUAGSBNGCP-CLTKARDFSA-N    		 c1cc(c(c(c1Cl)C=C(C(=O)O)S)Cl)Cl; OC(=O)
    C(S)=Cc1c(Cl)ccc(Cl)c1Cl; OC(=O)\C(S)=C\
    c1c(Cl)ccc(Cl)c1Cl; c1cc(c(c(c1Cl)/C=C(/
    C(=O)O)\S)Cl)Cl; Clc1c(\C=C(/S)C(=O)O)c(
    Cl)ccc1Cl    		 (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid
    35520
    S3E    		 1 C12 H14 N4 O3 InChI=1S/C12H14N4O3/c17-1
    0(18)5-8-6-16(3-4-19-8)12
    -9-1-2-13-11(9)14-7-15-12
    /h1-2,7-8H,3-6H2,(H,17,18
    )(H,13,14,15)/t8-/m0/s1;
    PRFABXNJKOXNTN-QMMMGPOBSA-N    		 OC(=O)C[C@H]1CN(CCO1)c2ncnc3[nH]ccc23; c
    1c[nH]c2c1c(ncn2)N3CCOC(C3)CC(=O)O; O=C(
    O)CC1CN(CCO1)c1ncnc2[NH]ccc12; c1c[nH]c2
    c1c(ncn2)N3CCO[C@H](C3)CC(=O)O; OC(=O)C[
    CH]1CN(CCO1)c2ncnc3[nH]ccc23    		 [(2S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid
    35521
    S3F    		 4 Fe4 O S3 InChI=1S/4Fe.H2O.3S/h;;;;
    1H2;;;/q;;;+1;;;;/p-1;
    ROWMPBKAWWBNCP-UHFFFAOYSA-M    		 [O][Fe]1[S]([Fe]2[S]1[Fe]S2)[Fe]; O|[Fe]
    |1S|2[Fe]S[Fe]|2S|1[Fe]    		 oxidized [Fe4-S3] cluster
    35522
    S3G
    ZINC000095920996    		 4 C21 H24 N2 O5 InChI=1S/C21H24N2O5/c1-13
    (2)9-14(11-23-20(24)15-5-
    7-22-8-6-15)10-16-3-4-17-
    19(28-12-27-17)18(16)21(2
    5)26/h3-8,13-14H,9-12H2,1
    -2H3,(H,23,24)(H,25,26)/t
    14-/m0/s1;
    MNUFCQCGIBAEIV-AWEZNQCLSA-N    		 CC(C)C[CH](CNC(=O)c1ccncc1)Cc2ccc3OCOc3c
    2C(O)=O; CC(C)C[C@H](CNC(=O)c1ccncc1)Cc2
    ccc3OCOc3c2C(O)=O; O=C(O)c1c(ccc2OCOc12)
    CC(CC(C)C)CNC(=O)c3ccncc3; CC(C)CC(Cc1cc
    c2c(c1C(=O)O)OCO2)CNC(=O)c3ccncc3; CC(C)
    C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)c3
    ccncc3    		 5-[(2S)-4-methyl-2-[(pyridin-4-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid
    35523
    S3H
    CHEMBL1235793    		 10 H2 S3 InChI=1S/H2S3/c1-3-2/h1-2
    H;
    KBMBVTRWEAAZEY-UHFFFAOYSA-N    		 SSS trisulfane
    35524
    S3I    		 1 C23 H23 N3 O3 S InChI=1S/C23H23N3O3S/c1-1
    4(27)15-7-9-19(10-8-15)29
    -23(2,3)22(28)26-18-6-4-5
    -16(11-18)17-12-20(21(24)
    25)30-13-17/h4-13H,1-3H3,
    (H3,24,25)(H,26,28);
    FIJPVTLSUVVZPW-UHFFFAOYSA-N    		 CC(=O)c1ccc(cc1)OC(C)(C)C(=O)Nc2cccc(c2)
    c3cc(sc3)C(=N)N; CC(=O)c1ccc(OC(C)(C)C(=
    O)Nc2cccc(c2)c3csc(c3)C(N)=N)cc1; [H]/N=
    C(\c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C)Oc3cc
    c(cc3)C(=O)C)/N    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-ethanoylphenoxy)-2-methyl-propanamide
    35525
    S3J
    CHEMBL3464675
    ZINC000000808022    		 1 C13 H17 N O2 InChI=1S/C13H17NO2/c15-13
    (16)10-14-8-6-12(7-9-14)1
    1-4-2-1-3-5-11/h1-5,12H,6
    -10H2,(H,15,16);
    OAMRZYKCPQKDBJ-UHFFFAOYSA-N    		 c1ccc(cc1)C2CCN(CC2)CC(=O)O; OC(=O)CN1CC
    C(CC1)c2ccccc2    		 2-(4-phenylpiperidin-1-yl)ethanoic acid
    35526
    S3M
    ZINC000012370323    		 1 C11 H12 N2 O InChI=1S/C11H12N2O/c1-13-
    11(7-10(8-14)12-13)9-5-3-
    2-4-6-9/h2-7,14H,8H2,1H3;
    ZMDMCKKOZJKHKG-UHFFFAOYSA-N    		 Cn1nc(CO)cc1c2ccccc2; Cn1c(cc(n1)CO)c2cc
    ccc2    		 (1-methyl-5-phenyl-pyrazol-3-yl)methanol
    35527
    S3N
    ZINC000584905677    		 1 C20 H16 F3 N3 O2 InChI=1S/C20H16F3N3O2/c21
    -20(22,23)13-4-1-11(2-5-1
    3)18(27)16-9-24-8-15(16)1
    2-3-6-14-17(7-12)25-10-26
    -19(14)28/h1-7,10,15-16,2
    4H,8-9H2,(H,25,26,28)/t15
    -,16+/m1/s1;
    XZRRVVLAMWXVRY-CVEARBPZSA-N    		 c1cc(ccc1C(=O)C2CNCC2c3ccc4c(c3)N=CNC4=O
    )C(F)(F)F; FC(F)(F)c1ccc(cc1)C(=O)[CH]2C
    NC[CH]2c3ccc4C(=O)NC=Nc4c3; FC(F)(F)c1cc
    c(cc1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC
    =Nc4c3; c1cc(ccc1C(=O)[C@H]2CNC[C@@H]2c3
    ccc4c(c3)N=CNC4=O)C(F)(F)F    		 7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
    35528
    S3O
    CHEMBL4436749    		 1 C18 H21 N3 O InChI=1S/C18H21N3O/c1-11-
    6-4-7-14(12(11)2)18-15-8-
    5-9-19-16(15)10-17(21-18)
    20-13(3)22/h4,6-7,10,19H,
    5,8-9H2,1-3H3,(H,20,21,22
    );
    HKZLJFYLGVHCCO-UHFFFAOYSA-N    		 Cc1cccc(c1C)c2c3c(cc(n2)NC(=O)C)NCCC3; C
    2CNc1cc(NC(=O)C)nc(c1C2)c3cccc(c3C)C; CC
    (=O)Nc1cc2NCCCc2c(n1)c3cccc(C)c3C    		 N-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]acetamide
    35529
    S3P
    CHEMBL95193
    DB04328
    ZINC000003870237    		 46 C7 H11 O8 P InChI=1S/C7H11O8P/c8-4-1-
    3(7(10)11)2-5(6(4)9)15-16
    (12,13)14/h2,4-6,8-9H,1H2
    ,(H,10,11)(H2,12,13,14)/t
    4-,5-,6+/m1/s1;
    QYOJSKGCWNAKGW-PBXRRBTRSA-N    		 C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)O; C1[C@
    H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O
    )O; O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[C@
    H]1O)C(O)=O; O[CH]1CC(=C[CH](O[P](O)(O)=
    O)[CH]1O)C(O)=O; O=C(O)C1=CC(OP(=O)(O)O)
    C(O)C(O)C1    		 SHIKIMATE-3-PHOSPHATE
    35530
    S3Q
    CHEMBL5084571    		 2 C20 H20 F3 N3 O2 InChI=1S/C20H20F3N3O2/c1-
    11(13-6-5-7-14(8-13)20(21
    ,22)23)24-19-15-9-17(27-3
    )18(28-4)10-16(15)25-12(2
    )26-19/h5-11H,1-4H3,(H,24
    ,25,26)/t11-/m1/s1;
    UWEJNKMEGIGAGY-LLVKDONJSA-N    		 Cc1nc2cc(c(cc2c(n1)NC(C)c3cccc(c3)C(F)(F
    )F)OC)OC; COc1cc2nc(C)nc(N[CH](C)c3cccc(
    c3)C(F)(F)F)c2cc1OC; COc1cc2nc(C)nc(N[C@
    H](C)c3cccc(c3)C(F)(F)F)c2cc1OC; Cc1nc2c
    c(c(cc2c(n1)N[C@H](C)c3cccc(c3)C(F)(F)F)
    OC)OC    		 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
    35531
    S3R    		 1 C11 H14 Cl N7 InChI=1S/C11H14ClN7/c1-6-
    17-18-9(19(6)7-2-3-7)5-15
    -11-10(13)14-4-8(12)16-11
    /h4,7H,2-3,5H2,1H3,(H2,13
    ,14)(H,15,16);
    DOFJBAVHDFWANZ-UHFFFAOYSA-N    		 Cc1nnc(n1C2CC2)CNc3c(ncc(n3)Cl)N; Cc1nnc
    (CNc2nc(Cl)cnc2N)n1C3CC3; Nc1ncc(Cl)nc1N
    Cc1nnc(C)n1C1CC1    		 5-chloro-N~3~-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine
    35532
    S3S
    ZINC000000157105    		 2 C9 H11 N O2 InChI=1S/C9H11NO2/c1-2-12
    -9(11)7-8-3-5-10-6-4-8/h3
    -6H,2,7H2,1H3;
    QVLJLWHOILVHJJ-UHFFFAOYSA-N    		 CCOC(=O)Cc1ccncc1 ethyl 2-pyridin-4-ylethanoate
    35533
    S3T
    CHEMBL5087341    		 2 C19 H22 N4 O2 InChI=1S/C19H22N4O2/c1-11
    (13-6-5-7-14(20)8-13)21-1
    9-15-9-17(24-3)18(25-4)10
    -16(15)22-12(2)23-19/h5-1
    1H,20H2,1-4H3,(H,21,22,23
    )/t11-/m1/s1;
    MNDALSIIIRYSTC-LLVKDONJSA-N    		 Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cccc(c3)N)
    OC)OC; COc1cc2nc(C)nc(N[C@H](C)c3cccc(N)
    c3)c2cc1OC; Cc1nc2cc(c(cc2c(n1)NC(C)c3cc
    cc(c3)N)OC)OC; COc1cc2nc(C)nc(N[CH](C)c3
    cccc(N)c3)c2cc1OC    		 ~{N}-[(1~{R})-1-(3-aminophenyl)ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
    35534
    S3U    		 1 C24 H25 N3 O2 S InChI=1S/C24H25N3O2S/c25-
    22(26)21-15-18(16-30-21)1
    7-8-7-9-19(14-17)27-23(28
    )24(12-5-2-6-13-24)29-20-
    10-3-1-4-11-20/h1,3-4,7-1
    1,14-16H,2,5-6,12-13H2,(H
    3,25,26)(H,27,28);
    GDAOXESZCCHQMR-UHFFFAOYSA-N    		 NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCCCC3)Oc
    4ccccc4)c2; [H]/N=C(\c1cc(cs1)c2cccc(c2)
    NC(=O)C3(CCCCC3)Oc4ccccc4)/N; c1ccc(cc1)
    OC2(CCCCC2)C(=O)Nc3cccc(c3)c4cc(sc4)C(=N
    )N    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-phenoxy-cyclohexane-1-carboxamide
    35535
    S3V
    CHEMBL1203
    DB16884
    ZINC000000158593    		 3 C6 H5 N O2 InChI=1S/C6H5NO2/c8-6(9)5
    -1-3-7-4-2-5/h1-4H,(H,8,9
    );
    TWBYWOBDOCUKOW-UHFFFAOYSA-N    		 c1cnccc1C(=O)O; OC(=O)c1ccncc1 pyridine-4-carboxylic acid
    35536
    S3W    		 4 C20 H33 N5 O12 InChI=1S/C20H33N5O12/c1-3
    5-20-18(34)16(32)13(29)9(
    37-20)6-25-5-8(23-24-25)4
    -21-11(27)2-3-12(28)22-19
    -17(33)15(31)14(30)10(7-2
    6)36-19/h5,9-10,13-20,26,
    29-34H,2-4,6-7H2,1H3,(H,2
    1,27)(H,22,28)/t9-,10+,13
    -,14+,15+,16+,17-,18-,19-
    ,20+/m1/s1;
    ZVODTTTYSJJUKY-SRYZRXLVSA-N    		 n2c(CNC(CCC(NC1C(C(C(O)C(CO)O1)O)O)=O)=O
    )cn(n2)CC3C(O)C(C(C(OC)O3)O)O; CO[CH]1O[
    CH](Cn2cc(CNC(=O)CCC(=O)N[CH]3O[CH](CO)[
    CH](O)[CH](O)[CH]3O)nn2)[CH](O)[CH](O)[C
    H]1O; CO[C@H]1O[C@H](Cn2cc(CNC(=O)CCC(=O
    )N[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H
    ]3O)nn2)[C@@H](O)[C@H](O)[C@H]1O; CO[C@@
    H]1[C@@H]([C@H]([C@@H]([C@H](O1)Cn2cc(nn
    2)CNC(=O)CCC(=O)N[C@H]3[C@@H]([C@H]([C@H
    ]([C@H](O3)CO)O)O)O)O)O)O; COC1C(C(C(C(O
    1)Cn2cc(nn2)CNC(=O)CCC(=O)NC3C(C(C(C(O3)
    CO)O)O)O)O)O)O    		 N-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-N'-[(1-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]butanediamide
    35537
    S3X    		 2 C29 H26 Cl N5 O4 InChI=1S/C29H26ClN5O4/c1-
    18(19-7-10-23(11-8-19)35(
    38)39)32-28(36)17-34-15-2
    1-6-9-22(30)12-25(21)26(1
    6-34)29(37)33-27-14-31-13
    -20-4-2-3-5-24(20)27/h2-1
    4,18,26H,15-17H2,1H3,(H,3
    2,36)(H,33,37)/t18-,26+/m
    0/s1;
    NSMAAPODQLIULZ-HFJWLAOPSA-N    		 CC(c1ccc(cc1)[N+](=O)[O-])NC(=O)CN2Cc3cc
    c(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl; [O-][
    N+](=O)c1ccc(cc1)C(C)NC(=O)CN1Cc2ccc(Cl)
    cc2C(C1)C(=O)Nc1cncc2ccccc21; C[C@@H](c1
    ccc(cc1)[N+](=O)[O-])NC(=O)CN2Cc3ccc(cc3
    [C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl; C[CH]
    (NC(=O)CN1C[CH](C(=O)Nc2cncc3ccccc23)c4c
    c(Cl)ccc4C1)c5ccc(cc5)[N+]([O-])=O; C[C@
    H](NC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23
    )c4cc(Cl)ccc4C1)c5ccc(cc5)[N+]([O-])=O    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-(2-{[(1S)-1-(4-nitrophenyl)ethyl]amino}-2-oxoethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35538
    S3Y    		 1 C9 H12 Cl N3 O InChI=1S/C9H12ClN3O/c10-7
    -1-3-9(4-2-7)13-5-8(6-14)
    11-12-13/h1-4,8,11-12,14H
    ,5-6H2;
    JIARGTWLSPJECI-UHFFFAOYSA-N    		 c1cc(ccc1N2C[C@@H](NN2)CO)Cl; OC[C@H]1CN
    (NN1)c2ccc(Cl)cc2; c1cc(ccc1N2CC(NN2)CO)
    Cl; C(O)C1NNN(C1)c2ccc(cc2)Cl; OC[CH]1CN
    (NN1)c2ccc(Cl)cc2    		 [(4S)-1-(4-chlorophenyl)-1,2,3-triazolidin-4-yl]methanol
    35539
    S3Z
    CHEMBL5088924    		 2 C20 H21 F3 N4 O2 InChI=1S/C20H21F3N4O2/c1-
    10(12-5-13(20(21,22)23)7-
    14(24)6-12)25-19-15-8-17(
    28-3)18(29-4)9-16(15)26-1
    1(2)27-19/h5-10H,24H2,1-4
    H3,(H,25,26,27)/t10-/m1/s
    1;
    UCSYKUAZQWUWGJ-SNVBAGLBSA-N    		 Cc1nc2cc(c(cc2c(n1)NC(C)c3cc(cc(c3)N)C(F
    )(F)F)OC)OC; COc1cc2nc(C)nc(N[C@H](C)c3c
    c(N)cc(c3)C(F)(F)F)c2cc1OC; COc1cc2nc(C)
    nc(N[CH](C)c3cc(N)cc(c3)C(F)(F)F)c2cc1OC
    ; Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cc(cc(c3
    )N)C(F)(F)F)OC)OC    		 ~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
    35540
    S40
    CHEMBL5169832    		 3 C23 H23 N3 O3 S InChI=1S/C23H23N3O3S/c1-1
    6-4-5-20(23(27)25-15-17-3
    -2-12-24-14-17)13-22(16)2
    6-30(28,29)21-10-8-19(9-1
    1-21)18-6-7-18/h2-5,8-14,
    18,26H,6-7,15H2,1H3,(H,25
    ,27);
    OERUFYZMSORITQ-UHFFFAOYSA-N    		 Cc1ccc(cc1NS(=O)(=O)c2ccc(cc2)C3CC3)C(=O
    )NCc4cccnc4; Cc1ccc(cc1N[S](=O)(=O)c2ccc
    (cc2)C3CC3)C(=O)NCc4cccnc4    		 3-[(4-cyclopropylphenyl)sulfonylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide
    35541
    S41
    CHEMBL2165615
    DB15009
    ZINC000068246554    		 2 C22 H20 N6 O4 InChI=1S/C22H20N6O4/c1-12
    -8-24-19(11-23-12)27-21(2
    9)14-6-17-16(5-13(2)31-17
    )18(7-14)32-15-9-25-20(26
    -10-15)22(30)28(3)4/h5-11
    H,1-4H3,(H,24,27,29);
    MASKQITXHVYVFL-UHFFFAOYSA-N    		 CN(C)C(=O)c1ncc(Oc2cc(cc3oc(C)cc23)C(=O)
    Nc4cnc(C)cn4)cn1; O=C(N(C)C)c4ncc(Oc2cc(
    cc1oc(cc12)C)C(=O)Nc3ncc(nc3)C)cn4; Cc1c
    c2c(o1)cc(cc2Oc3cnc(nc3)C(=O)N(C)C)C(=O)
    Nc4cnc(cn4)C    		 N,N-dimethyl-5-({2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]-1-benzofuran-4-yl}oxy)pyrimidine-2-carboxamide
    35542
    S42
    ZINC000098209387    		 2 C23 H29 N5 InChI=1S/C23H29N5/c1-15-8
    -20(27-22(25)10-15)7-6-17
    -4-3-5-18(12-17)19(14-24)
    13-21-9-16(2)11-23(26)28-
    21/h3-5,8-12,19H,6-7,13-1
    4,24H2,1-2H3,(H2,25,27)(H
    2,26,28)/t19-/m0/s1;
    ZFHITWHLDPDYFG-IBGZPJMESA-N    		 Cc1cc(N)nc(CCc2cccc(c2)[C@H](CN)Cc3cc(C)
    cc(N)n3)c1; n1c(N)cc(cc1CCc2cccc(c2)C(Cc
    3nc(N)cc(c3)C)CN)C; Cc1cc(N)nc(CCc2cccc(
    c2)[CH](CN)Cc3cc(C)cc(N)n3)c1; Cc1cc(nc(
    c1)N)CCc2cccc(c2)C(Cc3cc(cc(n3)N)C)CN; C
    c1cc(nc(c1)N)CCc2cccc(c2)[C@@H](Cc3cc(cc
    (n3)N)C)CN    		 6-[(2R)-3-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}propyl]-4-methylpyridin-2-amine
    35543
    S43
    CHEMBL4514021    		 2 C28 H45 N3 O5 InChI=1S/C28H45N3O5/c1-21
    (2)26-27(34)29-17-13-8-6-
    4-3-5-7-9-14-18-36-28(35)
    30-23(24(32)20-25(33)31-2
    6)19-22-15-11-10-12-16-22
    /h10-12,15-16,21,23-24,26
    ,32H,3-9,13-14,17-20H2,1-
    2H3,(H,29,34)(H,30,35)(H,
    31,33)/t23-,24-,26-/m0/s1;
    ISMDILRWKSYCOD-GNKBHMEESA-N    		 CC(C)[C@H]1C(=O)NCCCCCCCCCCCOC(=O)N[C@H]
    ([C@H](CC(=O)N1)O)Cc2ccccc2; CC(C)[C@@H]
    1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC
    CCCCCCCCCCNC1=O; CC(C)[CH]1NC(=O)C[CH](O
    )[CH](Cc2ccccc2)NC(=O)OCCCCCCCCCCCNC1=O;
    CC(C)C1C(=O)NCCCCCCCCCCCOC(=O)NC(C(CC(=
    O)N1)O)Cc2ccccc2    		 (4~{S},5~{S},9~{S})-5-oxidanyl-4-(phenylmethyl)-9-propan-2-yl-1-oxa-3,8,11-triazacyclodocosane-2,7,10-trione
    35544
    S44    		 4 C32 H41 N O4 InChI=1S/C32H41NO4/c1-3-1
    1-37-29-10-5-21(15-25(4-2
    )31(35)36)16-27(29)20-33-
    30(34)26-6-8-28(9-7-26)32
    -17-22-12-23(18-32)14-24(
    13-22)19-32/h5-10,16,22-2
    5H,3-4,11-15,17-20H2,1-2H
    3,(H,33,34)(H,35,36)/t22-
    ,23+,24-,25-,32-/m0/s1;
    GUFHDBFHNDUDJA-ZQPQWVRXSA-N    		 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C
    3)CC(C5)C4)C[C@H](CC)C(=O)O; CCCOc1ccc(C
    [C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34C
    C5CC(CC(C5)C3)C4; O=C(O)C(CC)Cc1cc(c(OCC
    C)cc1)CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C4
    )C5; CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC
    5CC(C3)CC(C5)C4)CC(CC)C(=O)O; CCCOc1ccc(
    C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34C
    C5CC(CC(C5)C3)C4    		 (2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic acid;
    (S)-2-{3-[(4-adamantan-1-ylbenzoylamino)methyl]-4-propoxybenzyl} butyric acid
    35545
    S45
    ZINC000012114634    		 2 C13 H14 Cl N3 O InChI=1S/C13H14ClN3O/c14-
    11-5-3-9(4-6-11)12-16-13(
    18-17-12)10-2-1-7-15-8-10
    /h3-6,10,15H,1-2,7-8H2/t1
    0-/m1/s1;
    ROGHUOMPUVCGAA-SNVBAGLBSA-N    		 c1cc(ccc1c2nc(on2)[C@@H]3CCCNC3)Cl; c1cc
    (ccc1c2nc(on2)C3CCCNC3)Cl; Clc1ccc(cc1)c
    2noc(n2)[CH]3CCCNC3; Clc1ccc(cc1)c2noc(n
    2)[C@@H]3CCCNC3; Clc3ccc(c1nc(on1)C2CCCN
    C2)cc3    		 (3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine
    35546
    S46
    ZINC000019837141    		 1 C12 H16 N2 O2 InChI=1S/C12H16N2O2/c1-13
    -6-8-14(9-7-13)12(16)10-2
    -4-11(15)5-3-10/h2-5,15H,
    6-9H2,1H3;
    NGNUDVSZXGEJKN-UHFFFAOYSA-N    		 CN1CCN(CC1)C(=O)c2ccc(O)cc2; O=C(N1CCN(C
    )CC1)c2ccc(O)cc2; CN1CCN(CC1)C(=O)c2ccc(
    cc2)O    		 (4-hydroxyphenyl)(4-methylpiperazin-1-yl)methanone
    35547
    S47
    CHEMBL5274691
    ZINC000098209388    		 1 C28 H25 N O4 InChI=1S/C28H25NO4/c30-27
    (15-21-11-5-9-19-7-1-3-13
    -23(19)21)32-25-17-29-18-
    26(25)33-28(31)16-22-12-6
    -10-20-8-2-4-14-24(20)22/
    h1-14,25-26,29H,15-18H2/t
    25-,26-/m0/s1;
    ATWKPWWBTFNYMB-UIOOFZCWSA-N    		 O=C(Cc1cccc2ccccc12)O[C@H]3CNC[C@@H]3OC(
    =O)Cc4cccc5ccccc45; c1ccc2c(c1)cccc2CC(=
    O)O[C@H]3CNC[C@@H]3OC(=O)Cc4cccc5c4cccc5
    ; O=C(Cc1cccc2ccccc12)O[CH]3CNC[CH]3OC(=
    O)Cc4cccc5ccccc45; c1ccc2c(c1)cccc2CC(=O
    )OC3CNCC3OC(=O)Cc4cccc5c4cccc5; O=C(OC3C
    (OC(=O)Cc2c1ccccc1ccc2)CNC3)Cc5c4ccccc4c
    cc5    		 (3S,4S)-pyrrolidine-3,4-diyl bis(naphthalen-1-ylacetate)
    35548
    S48
    ZINC000058638934    		 2 C27 H30 N6 O4 S InChI=1S/C27H30N6O4S/c1-3
    0-16-26(29-19-30)38(35,36
    )33(17-27(34)37-3)23-12-2
    2-11-21(20-7-5-4-6-8-20)9
    -10-25(22)32(14-23)15-24-
    13-28-18-31(24)2/h4-11,13
    ,16,18-19,23H,12,14-15,17
    H2,1-3H3/t23-/m0/s1;
    AXHJABJJHXFRSM-QHCPKHFHSA-N    		 COC(=O)CN([CH]1CN(Cc2cncn2C)c3ccc(cc3C1)
    c4ccccc4)[S](=O)(=O)c5cn(C)cn5; O=S(=O)(
    c1ncn(c1)C)N(C4Cc3c(ccc(c2ccccc2)c3)N(C4
    )Cc5cncn5C)CC(=O)OC; Cn1cc(nc1)S(=O)(=O)
    N(CC(=O)OC)C2Cc3cc(ccc3N(C2)Cc4cncn4C)c5
    ccccc5; Cn1cc(nc1)S(=O)(=O)[N@@](CC(=O)O
    C)[C@H]2Cc3cc(ccc3N(C2)Cc4cncn4C)c5ccccc
    5; COC(=O)CN([C@@H]1CN(Cc2cncn2C)c3ccc(c
    c3C1)c4ccccc4)[S](=O)(=O)c5cn(C)cn5    		 METHYL N-{(3S)-1-[(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-6-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-3-YL}-N-[(1-METHYL-1H-IMIDAZOL-4-YL)SULFONYL]GLYCINATE
    35549
    S49
    CHEMBL1809220
    ZINC000072178453    		 1 C29 H33 N5 O4 S InChI=1S/C29H33N5O4S/c30-
    27(31)24-15-13-22(14-16-2
    4)19-32-28(35)26-12-7-17-
    34(26)29(36)25(18-21-8-3-
    1-4-9-21)33-39(37,38)20-2
    3-10-5-2-6-11-23/h1-6,8-1
    1,13-16,25-26,33H,7,12,17
    -20H2,(H3,30,31)(H,32,35)
    /t25-,26+/m1/s1;
    VAMQUIIDPUWWSK-FTJBHMTQSA-N    		 NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@
    H](Cc3ccccc3)N[S](=O)(=O)Cc4ccccc4)cc1;
    C(S(=O)(=O)NC(Cc1ccccc1)C(N3C(C(=O)NCc2c
    cc(/C(N)=N)cc2)CCC3)=O)c4ccccc4; [H]/N=C
    (/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@
    H](Cc3ccccc3)NS(=O)(=O)Cc4ccccc4)\N; NC(
    =N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)[CH](Cc3c
    cccc3)N[S](=O)(=O)Cc4ccccc4)cc1; c1ccc(c
    c1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(cc3)C(=N)
    N)NS(=O)(=O)Cc4ccccc4    		 (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide
    35550
    S4A
    ZINC000058638935    		 0 C10 H14 N5 O5 P S InChI=1S/C10H14N5O5PS/c11
    -9-8-10(13-3-12-9)15(4-14
    -8)7-1-5(16)6(22-7)2-20-2
    1(17,18)19/h3-7,16H,1-2H2
    ,(H2,11,12,13)(H2,17,18,1
    9)/t5-,6+,7+/m0/s1;
    LAIZFWKCMIXLCJ-RRKCRQDMSA-N    		 c1nc(c2c(n1)n(cn2)C3CC(C(S3)COP(=O)(O)O)
    O)N; Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](C
    O[P](O)(O)=O)S3; c1nc(c2c(n1)n(cn2)[C@H]
    3C[C@@H]([C@H](S3)COP(=O)(O)O)O)N; Nc1nc
    nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O
    )(O)=O)S3; O=P(O)(O)OCC3SC(n2cnc1c(ncnc1
    2)N)CC3O    		 2'-deoxy-4'-thioadenosine 5'-(dihydrogen phosphate)
    35551
    S4B
    CHEMBL4063503    		 2 C14 H13 B O4 InChI=1S/C14H13BO4/c16-13
    -7-11(8-14(17)9-13)2-1-10
    -3-5-12(6-4-10)15(18)19/h
    1-9,16-19H/b2-1+;
    DYVLARRBNBVUFX-OWOJBTEDSA-N    		 B(c1ccc(cc1)/C=C/c2cc(cc(c2)O)O)(O)O; B(
    c1ccc(cc1)C=Cc2cc(cc(c2)O)O)(O)O; OB(O)c
    1ccc(\C=C\c2cc(O)cc(O)c2)cc1; c2(ccc(\C=
    C\c1cc(O)cc(O)c1)cc2)B(O)O; OB(O)c1ccc(C
    =Cc2cc(O)cc(O)c2)cc1    		 {4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid
    35552
    S4C
    ZINC000058649994    		 0 C9 H14 N3 O7 P S InChI=1S/C9H14N3O7PS/c10-
    5-1-2-12(9(15)11-5)8-7(14
    )6(13)4(21-8)3-19-20(16,1
    7)18/h1-2,4,6-8,13-14H,3H
    2,(H2,10,11,15)(H2,16,17,
    18)/t4-,6-,7-,8-/m1/s1;
    OTHQFNYFZVVZTO-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(S2)COP(=O)(O)O)
    O)O; NC1=NC(=O)N(C=C1)[CH]2S[CH](CO[P](O
    )(O)=O)[CH](O)[CH]2O; NC1=NC(=O)N(C=C1)[
    C@@H]2S[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H
    ]2O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H
    ]([C@H](S2)COP(=O)(O)O)O)O; O=C1N=C(N)C=
    CN1C2SC(C(O)C2O)COP(=O)(O)O    		 4'-THIO-4'-DEOXY-CYTOSINE-5'-MONOPHOSPHATE
    35553
    S4D    		 0 C14 H19 N O2 InChI=1S/C14H19NO2/c1-10-
    2-4-12(6-10)15-8-11-3-5-1
    3-14(7-11)17-9-16-13/h3,5
    ,7,10,12,15H,2,4,6,8-9H2,
    1H3;
    XIPYONXASDNYLO-UHFFFAOYSA-N    		 C[C@H]1CC[C@H](C1)NCc2ccc3c(c2)OCO3; CC1
    CCC(C1)NCc2ccc3c(c2)OCO3; c1cc(cc2c1OCO2
    )CNC3CC(C)CC3; C[C@H]1CC[C@H](C1)NCc2ccc
    3OCOc3c2; C[CH]1CC[CH](C1)NCc2ccc3OCOc3c
    2    		 (1R,3S)-N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-methylcyclopentan-1-amine
    35554
    S4E
    CHEMBL4749779    		 1 C24 H30 N6 O3 InChI=1S/C24H30N6O3/c1-31
    -21-11-20-19(10-22(21)33-
    14-17-4-7-25-8-5-17)23(29
    -15-28-20)30-18-12-26-24(
    27-13-18)32-9-6-16-2-3-16
    /h10-13,15-17,25H,2-9,14H
    2,1H3,(H,28,29,30);
    PLIIPGVTCVYGIU-UHFFFAOYSA-N    		 COc1cc2c(cc1OCC3CCNCC3)c(ncn2)Nc4cnc(nc4
    )OCCC5CC5; COc1cc2ncnc(Nc3cnc(OCCC4CC4)n
    c3)c2cc1OCC5CCNCC5    		 N-(2-(2-cyclopropylethoxy)pyrimidin-5-yl)-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine;
    ~{N}-[2-(2-cyclopropylethoxy)pyrimidin-5-yl]-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine
    35555
    S4F    		 1 C12 H17 Cl N4 O2 InChI=1S/C12H17ClN4O2/c13
    -10-11(14)15-7-16-12(10)1
    7-5-1-2-8(6-17)3-4-9(18)1
    9/h7-8H,1-6H2,(H,18,19)(H
    2,14,15,16)/t8-/m1/s1;
    JURSYTNKCJMCTM-MRVPVSSYSA-N    		 c1nc(c(c(n1)N2CCCC(C2)CCC(=O)O)Cl)N; c1n
    c(c(c(n1)N2CCC[C@@H](C2)CCC(=O)O)Cl)N; O
    =C(O)CCC1CCCN(C1)c1ncnc(N)c1Cl; Nc1ncnc(
    N2CCC[C@H](CCC(O)=O)C2)c1Cl; Nc1ncnc(N2C
    CC[CH](CCC(O)=O)C2)c1Cl    		 3-[(3R)-1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]propanoic acid
    35556
    S4G
    ZINC000058649995    		 0 C10 H14 N5 O6 P S InChI=1S/C10H14N5O6PS/c11
    -10-13-8-7(9(17)14-10)12-
    3-15(8)6-1-4(16)5(23-6)2-
    21-22(18,19)20/h3-6,16H,1
    -2H2,(H2,18,19,20)(H3,11,
    13,14,17)/t4-,5+,6+/m0/s1;
    XZSNPEJWFYIPBT-KVQBGUIXSA-N    		 c1nc2c(n1C3CC(C(S3)COP(=O)(O)O)O)N=C(NC2
    =O)N; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](
    O)[C@@H](CO[P](O)(O)=O)S3; c1nc2c(n1[C@H
    ]3C[C@@H]([C@H](S3)COP(=O)(O)O)O)N=C(NC2
    =O)N; O=C1c2ncn(c2N=C(N)N1)C3SC(C(O)C3)C
    OP(=O)(O)O; NC1=Nc2n(cnc2C(=O)N1)[CH]3C[
    CH](O)[CH](CO[P](O)(O)=O)S3    		 2'-deoxy-4'-thioguanosine 5'-(dihydrogen phosphate)
    35557
    S4H    		 0 H2 S4 InChI=1S/H2S4/c1-4(2)3/h(
    H2,1,2,3);
    FNSCSIDFPIGQLB-UHFFFAOYSA-N    		 SS(=S)S; S[S](S)=S trithiosulfurous acid
    35558
    S4I    		 1 C11 H10 Cl N O3 InChI=1S/C11H10ClNO3/c12-
    8-3-1-7(2-4-8)5-13-6-9(14
    )10(15)11(13)16/h1-4,10,1
    5H,5-6H2/t10-/m0/s1;
    PFMGUYCPWRXKBL-JTQLQIEISA-N    		 O[C@H]1C(=O)CN(Cc2ccc(Cl)cc2)C1=O; O[CH]
    1C(=O)CN(Cc2ccc(Cl)cc2)C1=O; c1cc(ccc1CN
    2CC(=O)C(C2=O)O)Cl; Clc1ccc(CN2CC(=O)C(O
    )C2=O)cc1    		 (3S)-1-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidine-2,4-dione
    35559
    S4K
    CHEMBL3810063
    ZINC000068204845    		 2 C31 H23 F2 N5 O3 InChI=1S/C31H23F2N5O3/c1-
    18-27(31(40)38(37(18)2)22
    -11-8-20(32)9-12-22)30(39
    )36-21-10-13-25(24(33)16-
    21)41-26-14-15-34-29-28(2
    6)23(17-35-29)19-6-4-3-5-
    7-19/h3-17H,1-2H3,(H,34,3
    5)(H,36,39);
    RGAZVGZUBCFHRJ-UHFFFAOYSA-N    		 CN1N(C(=O)C(=C1C)C(=O)Nc2ccc(Oc3ccnc4[nH
    ]cc(c5ccccc5)c34)c(F)c2)c6ccc(F)cc6; CC1
    =C(C(=O)N(N1C)c2ccc(cc2)F)C(=O)Nc3ccc(c(
    c3)F)Oc4ccnc5c4c(c[nH]5)c6ccccc6    		 1-(4-fluorophenyl)-N-[3-fluoro-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide;
    ~{N}-[3-fluoranyl-4-[(3-phenyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxidanylidene-pyrazole-4-carboxamide;
    N-(3-fluoro-4-((3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy)phenyl)-2-(4-fluorophenyl)-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxamide
    35560
    S4L
    ZINC000095598423    		 1 C24 H35 N3 O8 S InChI=1S/C24H35N3O8S/c28-
    21-18(11-12-25-21)14-20(2
    3(30)36(32,33)34)26-22(29
    )19(13-16-7-3-1-4-8-16)27
    -24(31)35-15-17-9-5-2-6-1
    0-17/h2,5-6,9-10,16,18-20
    ,23,30H,1,3-4,7-8,11-15H2
    ,(H,25,28)(H,26,29)(H,27,
    31)(H,32,33,34)/t18-,19-,
    20-,23-/m0/s1;
    JRFNCWJMGHZHFL-MXBUBSDBSA-N    		 c1ccc(cc1)COC(=O)N[C@@H](CC2CCCCC2)C(=O)
    N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)S(=O)(=O
    )O; O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH](
    CC2CCCCC2)NC(=O)OCc3ccccc3)[S](O)(=O)=O;
    O[C@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H
    ](CC2CCCCC2)NC(=O)OCc3ccccc3)[S](O)(=O)=
    O; O=C(OCc1ccccc1)NC(CC1CCCCC1)C(=O)NC(C
    C1CCNC1=O)C(O)S(=O)(=O)O; c1ccc(cc1)COC(
    =O)NC(CC2CCCCC2)C(=O)NC(CC3CCNC3=O)C(O)S
    (=O)(=O)O    		 (1S,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    35561
    S4M    		 53 C14 H24 N6 O3 S InChI=1S/C14H24N6O3S/c1-2
    4(4-2-3-15)5-8-10(21)11(2
    2)14(23-8)20-7-19-9-12(16
    )17-6-18-13(9)20/h6-8,10-
    11,14,21-22,24H,2-5,15H2,
    1H3,(H2,16,17,18)/t8-,10-
    ,11-,14-/m1/s1;
    KIZZALRCMBIHBH-IDTAVKCVSA-N    		 CS(CCCN)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O;
    C[S@@H](CCCN)C[C@@H]1[C@H]([C@H]([C@@H](
    O1)n2cnc3c2ncnc3N)O)O; C[SH](CCCN)C[C@H]
    1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc2
    3; n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS(CCCN)
    C)N; C[SH](CCCN)C[CH]1O[CH]([CH](O)[CH]1
    O)n2cnc3c(N)ncnc23    		 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE
    35562
    S4N
    CHEMBL4756823    		 1 C24 H32 F2 N6 O2 InChI=1S/C24H32F2N6O2/c1-
    15-13-32(7-6-27-15)21-12-
    28-24(31-23(21)29-17-4-8-
    33-9-5-17)30-18-10-19(25)
    22(20(26)11-18)34-14-16-2
    -3-16/h10-12,15-17,27H,2-
    9,13-14H2,1H3,(H2,28,29,3
    0,31)/t15-/m1/s1;
    FPYULJCYPOLXGV-OAHLLOKOSA-N    		 C[C@@H]1CN(CCN1)c2cnc(nc2NC3CCOCC3)Nc4cc
    (c(c(c4)F)OCC5CC5)F; CC1CN(CCN1)c2cnc(nc
    2NC3CCOCC3)Nc4cc(c(c(c4)F)OCC5CC5)F; C[C
    H]1CN(CCN1)c2cnc(Nc3cc(F)c(OCC4CC4)c(F)c
    3)nc2NC5CCOCC5; C[C@@H]1CN(CCN1)c2cnc(Nc
    3cc(F)c(OCC4CC4)c(F)c3)nc2NC5CCOCC5    		 (R)-N2-(4-(cyclopropylmethoxy)-3,5-difluorophenyl)-5-(3-methylpiperazin-1-yl)-N4-(tetrahydro-2H-pyran-4-yl)pyrimidine-2,4-diamine;
    ~{N}2-[4-(cyclopropylmethoxy)-3,5-bis(fluoranyl)phenyl]-5-[(3~{R})-3-methylpiperazin-1-yl]-~{N}4-(oxan-4-yl)pyrimidine-2,4-diamine
    35563
    S4O    		 1 C13 H13 N3 O5 InChI=1S/C13H13N3O5/c1-15
    -9-6-16(3-2-8(9)12(19)14-
    15)13(20)10-4-7(17)5-11(1
    8)21-10/h4-5,17H,2-3,6H2,
    1H3,(H,14,19);
    JMIDLJFHIRGERG-UHFFFAOYSA-N    		 Cn1nc(O)c2CCN(Cc12)C(=O)C3=CC(=CC(=O)O3)
    O; OC=1C=C(OC(=O)C=1)C(=O)N1Cc2n(C)nc(O)
    c2CC1; Cn1c2c(c(n1)O)CCN(C2)C(=O)C3=CC(=
    CC(=O)O3)O    		 4-hydroxy-6-(3-hydroxy-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carbonyl)-2H-pyran-2-one
    35564
    S4P    		 1 H2 S4 InChI=1S/H2S4/c1-3-4-2/h1
    -2H;
    IKRMQEUTISXXQP-UHFFFAOYSA-N    		 SSSS Dihydrogen tetrasulfide;
    Tetrasulfane
    35565
    S4Q
    CHEMBL4758206    		 1 C18 H19 F2 N5 O InChI=1S/C18H19F2N5O/c1-2
    1-16-15-17(24-18(23-16)26
    -11-5-2-3-6-11)25(10-22-1
    5)9-12-13(19)7-4-8-14(12)
    20/h4,7-8,10-11H,2-3,5-6,
    9H2,1H3,(H,21,23,24);
    AWZRHMXFDZUHLF-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)OC3CCCC3)n(cn2)Cc4c(cccc4F
    )F; CNc1nc(OC2CCCC2)nc3n(Cc4c(F)cccc4F)c
    nc13    		 2-(cyclopentyloxy)-9-(2,6-difluorobenzyl)-N-methyl-9H-purin-6-amine;
    9-[[2,6-bis(fluoranyl)phenyl]methyl]-2-cyclopentyloxy-~{N}-methyl-purin-6-amine
    35566
    S4R
    CHEMBL3622820
    DB12154
    ZINC000118795962    		 2 C26 H23 F4 N9 O InChI=1S/C26H23F4N9O/c27-
    20-18(1-7-32-22(20)26(28,
    29)30)24(40)37-9-3-17(4-1
    0-37)38-13-25(14-38,5-6-3
    1)39-12-16(11-36-39)21-19
    -2-8-33-23(19)35-15-34-21
    /h1-2,7-8,11-12,15,17H,3-
    5,9-10,13-14H2,(H,33,34,3
    5);
    KTBSXLIQKWEBRB-UHFFFAOYSA-N    		 Fc1c(ccnc1C(F)(F)F)C(=O)N2CCC(CC2)N3CC(C
    C#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56; c1c[n
    H]c2c1c(ncn2)c3cnn(c3)C4(CN(C4)C5CCN(CC5
    )C(=O)c6ccnc(c6F)C(F)(F)F)CC#N    		 Itacitinib;
    2-[1-[1-[3-fluoranyl-2-(trifluoromethyl)pyridin-4-yl]carbonylpiperidin-4-yl]-3-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]ethanenitrile
    35567
    S4T
    CHEMBL4746916    		 1 C29 H27 F3 N8 O3 InChI=1S/C29H27F3N8O3/c30
    -29(31,32)23-13-21(4-3-19
    (23)15-39-11-12-40-10-9-3
    3-25(40)16-39)37-28(42)36
    -20-5-7-22(8-6-20)43-26-1
    4-24(34-17-35-26)38-27(41
    )18-1-2-18/h3-10,13-14,17
    -18H,1-2,11-12,15-16H2,(H
    2,36,37,42)(H,34,35,38,41
    );
    JVAUXOQNQAAUBJ-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)Nc2ccc(c(c2)C(F)(F)F)CN3C
    Cn4ccnc4C3)Oc5cc(ncn5)NC(=O)C6CC6; FC(F)
    (F)c1cc(NC(=O)Nc2ccc(Oc3cc(NC(=O)C4CC4)n
    cn3)cc2)ccc1CN5CCn6ccnc6C5    		 N-(6-(4-(3-(4-((5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide;
    ~{N}-[6-[4-[[4-(6,8-dihydro-5~{H}-imidazo[1,2-a]pyrazin-7-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
    35568
    S4U    		 0 C9 H13 N2 O8 P S InChI=1/C9H13N2O8PS/c12-6
    -4(3-18-20(15,16)17)19-8(
    7(6)13)11-2-1-5(21)10-9(1
    1)14/h1-2,4,6-8,12-13H,3H
    2,(H,10,14,21)(H2,15,16,1
    7)/t4-,6-,7-,8-/m1/s1/f/h
    10,15-16H;
    CKTAUHRBDDXUDJ-UXSWHZTODX    		 C1=CN(C(=O)NC1=S)C2C(C(C(O2)COP(=O)(O)O)
    O)O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)
    =O)N2C=CC(=S)NC2=O; C1=CN(C(=O)NC1=S)[C@
    H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)
    O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](
    O)(O)=O)N2C=CC(=S)NC2=O; S=C1NC(=O)N(C=C
    1)C2OC(C(O)C2O)COP(=O)(O)O    		 4-THIOURIDINE-5'-PHOSPHATE
    35569
    S4V
    ZINC000000202968    		 3 C11 H11 N3 InChI=1S/C11H11N3/c12-9-5
    -1-2-6-10(9)14-11-7-3-4-8
    -13-11/h1-8H,12H2,(H,13,1
    4);
    SMNUYINHUNGHMQ-UHFFFAOYSA-N    		 Nc1ccccc1Nc2ccccn2; c1ccc(c(c1)N)Nc2cccc
    n2    		 ~{N}2-pyridin-2-ylbenzene-1,2-diamine
    35570
    S4W
    CHEMBL4754609    		 1 C23 H18 Cl N5 O InChI=1S/C23H18ClN5O/c1-2
    8(14-16-6-11-21-25-12-13-
    29(21)15-16)23-27-26-22(3
    0-23)18-9-7-17(8-10-18)19
    -4-2-3-5-20(19)24/h2-13,1
    5H,14H2,1H3;
    WPRJOLMYEVNSEK-UHFFFAOYSA-N    		 CN(Cc1ccc2nccn2c1)c3nnc(o3)c4ccc(cc4)c5c
    cccc5Cl; CN(Cc1ccc2nccn2c1)c3oc(nn3)c4cc
    c(cc4)c5ccccc5Cl    		 5-(2'-chloro-[1,1'-biphenyl]-4-yl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine;
    5-[4-(2-chlorophenyl)phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine
    35571
    S4X    		 2 C31 H33 Cl N4 O3 InChI=1S/C31H33ClN4O3/c32
    -23-6-5-22-15-36(17-28(37
    )35-30-9-19-7-20(10-30)12
    -31(39,11-19)18-30)16-26(
    25(22)8-23)29(38)34-27-14
    -33-13-21-3-1-2-4-24(21)2
    7/h1-6,8,13-14,19-20,26,3
    9H,7,9-12,15-18H2,(H,34,3
    8)(H,35,37)/t19-,20+,26-,
    30+,31-/m1/s1;
    LNPBEFQJZLIQLX-CSUUDFLVSA-N    		 OC12C[C@@H]3C[C@H](C1)CC(C3)(C2)NC(=O)CN
    4C[C@@H](C(=O)Nc5cncc6ccccc56)c7cc(Cl)cc
    c7C4; c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc
    (cc4)Cl)CC(=O)NC56CC7CC(C5)CC(C7)(C6)O;
    OC12C[CH]3C[CH](C1)CC(C3)(C2)NC(=O)CN4C[
    CH](C(=O)Nc5cncc6ccccc56)c7cc(Cl)ccc7C4;
    OC12CC3CC(CC(C3)(C2)NC(=O)CN2Cc3ccc(Cl)
    cc3C(C2)C(=O)Nc2cncc3ccccc32)C1; c1ccc2c
    (c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)
    CC(=O)NC56C[C@H]7C[C@@H](C5)CC(C7)(C6)O    		 (4S)-6-chloro-2-(2-{[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]amino}-2-oxoethyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35572
    S4Y    		 1 C11 H13 Cl N2 O2 InChI=1S/C11H13ClN2O2/c12
    -8-3-1-7(2-4-8)9-5-6-10(1
    6-9)11(15)14-13/h1-4,9-10
    H,5-6,13H2,(H,14,15);
    ADMQSYHHBOTIMC-UHFFFAOYSA-N    		 c1cc(ccc1C2CCC(O2)C(=O)NN)Cl; NNC(=O)[CH
    ]1CC[CH](O1)c2ccc(Cl)cc2; c1cc(ccc1[C@H]
    2CC[C@H](O2)C(=O)NN)Cl; NNC(=O)[C@@H]1CC
    [C@@H](O1)c2ccc(Cl)cc2; c1c(ccc(c1)Cl)C2
    CCC(C(NN)=O)O2    		 (2R,5S)-5-(4-chlorophenyl)oxolane-2-carbohydrazide
    35573
    S4Z    		 1 C20 H18 Cl F3 N6 O2 S InChI=1S/C20H18ClF3N6O2S/
    c1-25-17(32)13-14(20(22,2
    3)24)29-18(33-13)30-7-9-3
    -19(30,4-9)8-28-16(31)12-
    6-27-15-11(12)2-10(21)5-2
    6-15/h2,5-6,9H,3-4,7-8H2,
    1H3,(H,25,32)(H,26,27)(H,
    28,31)/t9-,19+;
    JMSXCJHWSPPQRP-PJDKCZNOSA-N    		 CNC(=O)c1c(nc(s1)N2CC3CC2(C3)CNC(=O)c4c[
    nH]c5c4cc(cn5)Cl)C(F)(F)F; CNC(=O)c1sc(n
    c1C(F)(F)F)N2CC3CC2(CNC(=O)c4c[nH]c5ncc(
    Cl)cc45)C3    		 2-(1-((5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxamido)methyl)-2-azabicyclo[2.1.1]hexan-2-yl)-N-methyl-4-(trifluoromethyl)thiazole-5-carboxamide;
    2-[1-[[(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)carbonylamino]methyl]-2-azabicyclo[2.1.1]hexan-2-yl]-~{N}-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
    35574
    S50    		 1 C16 H19 N5 O2 S InChI=1S/C16H19N5O2S/c1-1
    1-8-15(21(19-11)14-4-2-3-
    5-14)24(22,23)20-13-9-12-
    6-7-17-16(12)18-10-13/h6-
    10,14,20H,2-5H2,1H3,(H,17
    ,18);
    RJFXVLMCNRXHDX-UHFFFAOYSA-N    		 Cc1cc(n(n1)C2CCCC2)[S](=O)(=O)Nc3cnc4[nH
    ]ccc4c3; Cc1cc(n(n1)C2CCCC2)S(=O)(=O)Nc3
    cc4cc[nH]c4nc3; O=S(=O)(Nc1cc2cc[NH]c2nc
    1)c1cc(C)nn1C1CCCC1    		 1-cyclopentyl-3-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-5-sulfonamide
    35575
    S51
    CHEMBL1235802
    ZINC000058660699    		 2 C26 H25 N3 O InChI=1S/C26H25N3O/c30-26
    (28-17-15-27-16-18-28)25-
    22-13-7-8-14-23(22)29(21-
    11-5-2-6-12-21)24(25)19-2
    0-9-3-1-4-10-20/h1-14,27H
    ,15-19H2;
    FYDPGAJRQXSCCK-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2c(c3ccccc3n2c4ccccc4)C(=O)N
    5CCNCC5; O=C(N1CCNCC1)c2c(Cc3ccccc3)n(c4
    ccccc4)c5ccccc25; O=C(c3c1ccccc1n(c2cccc
    c2)c3Cc4ccccc4)N5CCNCC5    		 2-benzyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole;
    (2-Benzyl-1-phenyl-1H-indol-3-yl)-piperazin-1-yl-methanone
    35576
    S52
    CHEMBL1235803
    ZINC000058655517    		 2 C25 H23 N3 O2 InChI=1S/C25H23N3O2/c29-2
    4(27-17-15-26-16-18-27)23
    -21-13-7-8-14-22(21)28(19
    -9-3-1-4-10-19)25(23)30-2
    0-11-5-2-6-12-20/h1-14,26
    H,15-18H2;
    PAQQZWUEZAUGRI-UHFFFAOYSA-N    		 c1ccc(cc1)n2c3ccccc3c(c2Oc4ccccc4)C(=O)N
    5CCNCC5; O=C(c4c1ccccc1n(c2ccccc2)c4Oc3c
    cccc3)N5CCNCC5; O=C(N1CCNCC1)c2c(Oc3cccc
    c3)n(c4ccccc4)c5ccccc25    		 2-phenoxy-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole;
    (2-Phenoxy-1-phenyl-1H-indol-3-yl)-piperazin-1-yl-methanone
    35577
    S53
    CHEMBL1825187
    ZINC000072181035    		 3 C32 H29 F N4 O2 InChI=1S/C32H29FN4O2/c1-2
    2-12-13-24(33)21-28(22)39
    -32-29(31(38)36-18-16-34-
    17-19-36)26-14-15-35-27(2
    0-23-8-4-2-5-9-23)30(26)3
    7(32)25-10-6-3-7-11-25/h2
    -15,21,34H,16-20H2,1H3;
    UIBPLELQTBSRIZ-UHFFFAOYSA-N    		 O=C(c4c1ccnc(c1n(c2ccccc2)c4Oc3cc(F)ccc3
    C)Cc5ccccc5)N6CCNCC6; Cc1ccc(F)cc1Oc2n(c
    3ccccc3)c4c(Cc5ccccc5)nccc4c2C(=O)N6CCNC
    C6; Cc1ccc(cc1Oc2c(c3ccnc(c3n2c4ccccc4)C
    c5ccccc5)C(=O)N6CCNCC6)F    		 [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone
    35578
    S54
    CHEMBL1809219
    ZINC000072177282    		 2 C25 H33 N5 O4 S InChI=1S/C25H33N5O4S/c1-1
    7(2)22(29-35(33,34)16-19-
    7-4-3-5-8-19)25(32)30-14-
    6-9-21(30)24(31)28-15-18-
    10-12-20(13-11-18)23(26)2
    7/h3-5,7-8,10-13,17,21-22
    ,29H,6,9,14-16H2,1-2H3,(H
    3,26,27)(H,28,31)/t21-,22
    +/m0/s1;
    BTZOUFLORPKMGE-FCHUYYIVSA-N    		 CC(C)[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2C
    CC[CH]2C(=O)NCc3ccc(cc3)C(N)=N; CC(C)[C@
    @H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H
    ]2C(=O)NCc3ccc(cc3)C(N)=N; [H]/N=C(/c1cc
    c(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C
    )C)NS(=O)(=O)Cc3ccccc3)\\N; CC(C)C(C(=O)
    N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N)NS(=O)(=O
    )Cc3ccccc3; O=C(NCc1ccc(C(=[N@H])N)cc1)C
    3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C(C)C)CCC3    		 N-(benzylsulfonyl)-D-valyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
    35579
    S55
    ZINC000058650094    		 4 C27 H36 N2 O9 InChI=1S/C27H36N2O9/c1-3-
    13-16(10-19-21-15(8-9-28-
    19)14-6-4-5-7-18(14)29-21
    )17(25(34)35-2)12-36-26(1
    3)38-27-24(33)23(32)22(31
    )20(11-30)37-27/h4-7,12-1
    3,16,19-20,22-24,26-33H,3
    ,8-11H2,1-2H3/t13-,16+,19
    +,20-,22-,23+,24-,26+,27+
    /m1/s1;
    HZZMXWZOTXPILK-NTXHKPOFSA-N    		 CC[CH]1[CH](C[CH]2NCCc3c2[nH]c4ccccc34)C
    (=CO[CH]1O[CH]5O[CH](CO)[CH](O)[CH](O)[C
    H]5O)C(=O)OC; O=C(OC)C2=COC(OC1OC(C(O)C(
    O)C1O)CO)C(CC)C2CC5c4nc3ccccc3c4CCN5; CC
    [C@@H]1[C@H](C[C@@H]2NCCc3c2[nH]c4ccccc3
    4)C(=CO[C@H]1O[C@@H]5O[C@H](CO)[C@@H](O)
    [C@H](O)[C@H]5O)C(=O)OC; CCC1C(C(=COC1OC
    2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC3c4c(c5cc
    ccc5[nH]4)CCN3; CC[C@@H]1[C@@H](C(=CO[C@
    H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C
    O)O)O)O)C(=O)OC)C[C@H]3c4c(c5ccccc5[nH]4
    )CCN3    		 METHYL (2S,3R,4S)-3-ETHYL-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-[(1S)-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLIN-1-YLMETHYL]-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE
    35580
    S56    		 2 C28 H30 N6 O3 InChI=1S/C28H30N6O3/c1-18
    (2)33-28(35)20(16-29)15-2
    3-24(25-26(30)31-17-32-27
    (25)34(23)13-14-36-3)19-9
    -11-22(12-10-19)37-21-7-5
    -4-6-8-21/h4-12,17-18,20H
    ,13-15H2,1-3H3,(H,33,35)(
    H2,30,31,32)/t20-/m0/s1;
    GAMOPTBAZOPJOL-FQEVSTJZSA-N    		 COCCn1c(C[C@@H](C#N)C(=O)NC(C)C)c(c2ccc(
    Oc3ccccc3)cc2)c4c(N)ncnc14; CC(C)NC(=O)C
    (Cc1c(c2c(ncnc2n1CCOC)N)c3ccc(cc3)Oc4ccc
    cc4)C#N; CC(C)NC(=O)[C@@H](Cc1c(c2c(ncnc
    2n1CCOC)N)c3ccc(cc3)Oc4ccccc4)C#N; COCCn
    1c(C[CH](C#N)C(=O)NC(C)C)c(c2ccc(Oc3cccc
    c3)cc2)c4c(N)ncnc14; O=C(C(C#N)Cc3c(c2cc
    c(Oc1ccccc1)cc2)c4c(n3CCOC)ncnc4N)NC(C)C    		 (2S)-3-[4-amino-7-(2-methoxyethyl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)propanamide;
    Rao-IV-156, bound form
    35581
    S57
    CHEMBL1235805
    DB08509    		 1 C16 H21 Cl N2 O2 InChI=1S/C16H21ClN2O2/c1-
    20-14-6-7-16(15(17)12-14)
    21-11-5-3-2-4-9-19-10-8-1
    8-13-19/h6-8,10,12-13H,2-
    5,9,11H2,1H3;
    UKVVEWLDHJDSNJ-UHFFFAOYSA-N    		 COc1ccc(c(c1)Cl)OCCCCCCn2ccnc2; Clc2cc(O
    C)ccc2OCCCCCCn1ccnc1; COc1ccc(OCCCCCCn2c
    cnc2)c(Cl)c1    		 1-[6-(2-CHLORO-4-METHYXYPHENOXY)-HEXYL]-IMIDAZOLE
    35582
    S58
    CHEMBL1235806
    DB03477
    ZINC000002047040    		 6 C16 H11 Br F3 N3 O2 S InChI=1S/C16H11BrF3N3O2S/
    c17-11-3-1-10(2-4-11)14-9
    -15(16(18,19)20)22-23(14)
    12-5-7-13(8-6-12)26(21,24
    )25/h1-9H,(H2,21,24,25);
    OYZKFVIVPRQRQQ-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(cc1)n2nc(cc2c3ccc(Br)c
    c3)C(F)(F)F; O=S(=O)(c3ccc(n1nc(cc1c2ccc
    (Br)cc2)C(F)(F)F)cc3)N; c1cc(ccc1c2cc(nn
    2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F)Br    		 1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYLPYRAZOLE
    35583
    S59
    CHEMBL4303389
    DB12784
    ZINC000068245917    		 2 C21 H20 F N7 InChI=1S/C21H20FN7/c1-14(
    15-3-5-18(22)6-4-15)26-19
    -9-16(17-11-25-29(2)13-17
    )10-20(27-19)28-21-12-23-
    7-8-24-21/h3-14H,1-2H3,(H
    2,24,26,27,28)/t14-/m0/s1;
    UQTPDWDAYHAZNT-AWEZNQCLSA-N    		 C[C@@H](c1ccc(cc1)F)Nc2cc(cc(n2)Nc3cnccn
    3)c4cnn(c4)C; C[CH](Nc1cc(cc(Nc2cnccn2)n
    1)c3cnn(C)c3)c4ccc(F)cc4; C[C@H](Nc1cc(c
    c(Nc2cnccn2)n1)c3cnn(C)c3)c4ccc(F)cc4; C
    C(c1ccc(cc1)F)Nc2cc(cc(n2)Nc3cnccn3)c4cn
    n(c4)C    		 Ilginatinib;
    ~{N}6-[(1~{S})-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-~{N}2-pyrazin-2-yl-pyridine-2,6-diamine
    35584
    S5A
    ZINC000000339196    		 1 C15 H14 O3 InChI=1S/C15H14O3/c16-14-
    8-6-13(7-9-14)12-4-1-11(2
    -5-12)3-10-15(17)18/h1-2,
    4-9,16H,3,10H2,(H,17,18);
    RPNLKEFLRMFPEN-UHFFFAOYSA-N    		 c1cc(ccc1CCC(=O)O)c2ccc(cc2)O; OC(=O)CCc
    1ccc(cc1)c2ccc(O)cc2    		 3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
    35585
    S5B
    CHEMBL2017269
    ZINC000084635698    		 3 C25 H25 N3 O3 InChI=1S/C25H25N3O3/c1-14
    -22(15(2)31-28-14)16-10-1
    1-17-21(12-16)26-13-18(24
    (29)30)23(17)27-20-9-7-6-
    8-19(20)25(3,4)5/h6-13H,1
    -5H3,(H,26,27)(H,29,30);
    OWUQUQCSBQATFQ-UHFFFAOYSA-N    		 O=C(O)c3cnc1cc(ccc1c3Nc2ccccc2C(C)(C)C)c
    4c(onc4C)C; Cc1c(c(on1)C)c2ccc3c(c2)ncc(
    c3Nc4ccccc4C(C)(C)C)C(=O)O; Cc1onc(C)c1c
    2ccc3c(Nc4ccccc4C(C)(C)C)c(cnc3c2)C(O)=O    		 4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid
    35586
    S5D
    CHEMBL3262018
    ZINC000098209389    		 5 C22 H27 N5 InChI=1S/C22H27N5/c1-14-8
    -18(26-21(24)10-14)7-6-16
    -4-3-5-17(12-16)20(23)13-
    19-9-15(2)11-22(25)27-19/
    h3-5,8-12,20H,6-7,13,23H2
    ,1-2H3,(H2,24,26)(H2,25,2
    7)/t20-/m1/s1;
    HPGDXHOKQNTRIC-HXUWFJFHSA-N    		 Cc1cc(N)nc(CCc2cccc(c2)[C@H](N)Cc3cc(C)c
    c(N)n3)c1; Cc1cc(N)nc(CCc2cccc(c2)[CH](N
    )Cc3cc(C)cc(N)n3)c1; Cc1cc(nc(c1)N)CCc2c
    ccc(c2)C(Cc3cc(cc(n3)N)C)N; Cc1cc(nc(c1)
    N)CCc2cccc(c2)[C@@H](Cc3cc(cc(n3)N)C)N;
    n1c(N)cc(cc1CCc2cccc(c2)C(N)Cc3nc(N)cc(c
    3)C)C    		 (R)-6-(2-Amino-2-(3-(2-(6-amino-4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine
    35587
    S5E
    CHEMBL4746146    		 2 C29 H29 F3 N6 O4 S InChI=1S/C29H29F3N6O4S/c1
    -16-24(25(42-37-16)26-17(
    2)36-38-43-26)28(41)34-21
    (14-9-18-7-5-4-6-8-18)27(
    40)35-22(15-23(39)33-3)19
    -10-12-20(13-11-19)29(30,
    31)32/h4-8,10-13,21-22H,9
    ,14-15H2,1-3H3,(H,33,39)(
    H,34,41)(H,35,40)/t21-,22
    -/m1/s1;
    RWENGGARDXLTTR-FGZHOGPDSA-N    		 CNC(=O)C[C@@H](NC(=O)[C@@H](CCc1ccccc1)N
    C(=O)c2c(C)noc2c3snnc3C)c4ccc(cc4)C(F)(F
    )F; Cc1c(c(on1)c2c(nns2)C)C(=O)NC(CCc3cc
    ccc3)C(=O)NC(CC(=O)NC)c4ccc(cc4)C(F)(F)F
    ; CNC(=O)C[CH](NC(=O)[CH](CCc1ccccc1)NC(
    =O)c2c(C)noc2c3snnc3C)c4ccc(cc4)C(F)(F)F
    ; Cc1c(c(on1)c2c(nns2)C)C(=O)N[C@H](CCc3
    ccccc3)C(=O)N[C@H](CC(=O)NC)c4ccc(cc4)C(
    F)(F)F    		 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-N-((R)-1-(((R)-3-(methylamino)-3-oxo-1-(4-(trifluoromethyl)phenyl)propyl)amino)-1-oxo-4-phenylbutan-2-yl)isoxazole-4-carboxamide;
    3-methyl-~{N}-[(2~{R})-1-[[(1~{R})-3-(methylamino)-3-oxidanylidene-1-[4-(trifluoromethyl)phenyl]propyl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1,2-oxazole-4-carboxamide
    35588
    S5F    		 1 C14 H17 Cl N6 O InChI=1S/C14H17ClN6O/c15-
    11-4-12(19-13(22)18-11)21
    -6-10(5-20-8-16-17-9-20)1
    4(7-21)2-1-3-14/h4,8-10H,
    1-3,5-7H2,(H,18,19,22)/t1
    0-/m0/s1;
    OWOXMTWYTINFNT-JTQLQIEISA-N    		 c1nncn1C[C@H]2CN(CC23CCC3)C4=NC(=O)NC(=C
    4)Cl; ClC1=CC(=NC(=O)N1)N2C[C@H](Cn3cnnc
    3)C4(CCC4)C2; ClC1=CC(=NC(=O)N1)N1CC(Cn2
    cnnc2)C2(CCC2)C1; c1nncn1CC2CN(CC23CCC3)
    C4=NC(=O)NC(=C4)Cl; ClC1=CC(=NC(=O)N1)N2
    C[CH](Cn3cnnc3)C4(CCC4)C2    		 6-chloro-4-{(8S)-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl}pyrimidin-2(1H)-one
    35589
    S5G
    ZINC000000333336    		 1 C6 H12 N2 O S2 InChI=1S/C6H12N2OS2/c1-6(
    2)4(7-9)11-5(10)8(6)3/h4,
    7,9H,1-3H3/t4-/m1/s1;
    JXYKLMIZMNTBPT-SCSAIBSYSA-N    		 CN1C(=S)S[C@@H](NO)C1(C)C; CC1(C(SC(=S)N
    1C)NO)C; CC1([C@@H](SC(=S)N1C)NO)C; CN1C
    (=S)S[CH](NO)C1(C)C    		 (5~{R})-3,4,4-trimethyl-5-(oxidanylamino)-1,3-thiazolidine-2-thione
    35590
    S5H
    DB08510
    ZINC000011422518    		 2 C25 H38 O5 InChI=1S/C25H38O5/c1-15(2
    6)19-6-7-20-18-5-4-16-14-
    17(30-23(29)9-8-22(27)28)
    10-12-24(16,2)21(18)11-13
    -25(19,20)3/h16-21H,4-14H
    2,1-3H3,(H,27,28)/t16-,17
    -,18-,19+,20-,21-,24-,25+
    /m0/s1;
    UVTGFMKBPVLATL-DSOJQRAMSA-N    		 O=C(O)CCC(=O)OC4CCC3(C1C(C2C(CC1)(C)C(C(
    =O)C)CC2)CCC3C4)C; CC(=O)[CH]1CC[CH]2[CH
    ]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC
    (=O)CCC(O)=O; CC(=O)[C@H]1CC[C@H]2[C@@H]
    3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12
    C)OC(=O)CCC(O)=O; CC(=O)C1CCC2C1(CCC3C2C
    CC4C3(CCC(C4)OC(=O)CCC(=O)O)C)C; CC(=O)[
    C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@
    @H]4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)
    C    		 5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE
    35591
    S5I
    CHEMBL4116008
    DB15499
    ZINC000114483165    		 1 C20 H27 N7 O3 S InChI=1S/C20H27N7O3S/c1-2
    -31(29,30)27-11-9-26(10-1
    2-27)16-7-5-15(6-8-16)24-
    20-22-13-17(18(21)28)19(2
    5-20)23-14-3-4-14/h5-8,13
    -14H,2-4,9-12H2,1H3,(H2,2
    1,28)(H2,22,23,24,25);
    BGLPECHZZQDNCD-UHFFFAOYSA-N    		 CC[S](=O)(=O)N1CCN(CC1)c2ccc(Nc3ncc(C(N)
    =O)c(NC4CC4)n3)cc2; CCS(=O)(=O)N1CCN(CC1
    )c2ccc(cc2)Nc3ncc(c(n3)NC4CC4)C(=O)N    		 Cerdulatinib;
    4-(cyclopropylamino)-2-[[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]amino]pyrimidine-5-carboxamide
    35592
    S5J
    CHEMBL231605
    ZINC000019512603    		 3 C13 H17 N3 O InChI=1S/C13H17N3O/c1-17-
    13-5-3-2-4-12(13)16-10-8-
    15(7-6-14)9-11-16/h2-5H,7
    -11H2,1H3;
    CMNAMTJQXKKSGP-UHFFFAOYSA-N    		 COc1ccccc1N2CCN(CC2)CC#N 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanenitrile
    35593
    S5K
    CHEMBL5184466    		 4 C17 H20 B N O5 InChI=1S/C17H20BNO5/c20-1
    7(13-8-11-5-6-15(13)24-11
    )19-16(18(21)22)7-10-9-23
    -14-4-2-1-3-12(10)14/h1-4
    ,9,11,13,15-16,21-22H,5-8
    H2,(H,19,20)/t11-,13-,15+
    ,16+/m1/s1;
    RFQDLTYXNINJON-OYNZBZHQSA-N    		 B(C(Cc1coc2c1cccc2)NC(=O)C3CC4CCC3O4)(O)
    O; B([C@H](Cc1coc2c1cccc2)NC(=O)[C@@H]3C
    [C@H]4CC[C@@H]3O4)(O)O; OB(O)[CH](Cc1coc
    2ccccc12)NC(=O)[CH]3C[CH]4CC[CH]3O4; OB(
    O)[C@H](Cc1coc2ccccc12)NC(=O)[C@@H]3C[C@
    H]4CC[C@@H]3O4    		 [(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid;
    [(1~{R})-2-(1-benzofuran-3-yl)-1-[[(1~{S},2~{R},4~{R})-7-oxabicyclo[2.2.1]heptan-2-yl]carbonylamino]ethyl]boronic acid;
    [(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid;
    ((R)-2-(benzofuran-3-yl)-1-((1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxamido)ethyl)boronic acid;
    [(1R)-2-(1-benzofuran-3-yl)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbonylamino]ethyl]boronic acid
    35594
    S5L    		 2 C29 H26 Cl N5 O3 InChI=1S/C29H26ClN5O3/c1-
    18(36)32-22-8-10-23(11-9-
    22)33-28(37)17-35-15-20-6
    -7-21(30)12-25(20)26(16-3
    5)29(38)34-27-14-31-13-19
    -4-2-3-5-24(19)27/h2-14,2
    6H,15-17H2,1H3,(H,32,36)(
    H,33,37)(H,34,38)/t26-/m1
    /s1;
    MHRZZVXEQPCPTK-AREMUKBSSA-N    		 CC(=O)Nc1ccc(cc1)NC(=O)CN2Cc3ccc(cc3C(C2
    )C(=O)Nc4cncc5c4cccc5)Cl; CC(=O)Nc1ccc(N
    C(=O)CN2C[CH](C(=O)Nc3cncc4ccccc34)c5cc(
    Cl)ccc5C2)cc1; CC(=O)Nc1ccc(NC(=O)CN2C[C
    @@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2
    )cc1; CC(=O)Nc1ccc(cc1)NC(=O)CN1Cc2ccc(C
    l)cc2C(C1)C(=O)Nc1cncc2ccccc21; CC(=O)Nc
    1ccc(cc1)NC(=O)CN2Cc3ccc(cc3[C@@H](C2)C(
    =O)Nc4cncc5c4cccc5)Cl    		 (4S)-2-[2-(4-acetamidoanilino)-2-oxoethyl]-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35595
    S5M
    CHEMBL4755663    		 1 C24 H24 N4 O InChI=1S/C24H24N4O/c1-24(
    2,3)19-10-8-18(9-11-19)23
    (29)26-14-16-4-6-17(7-5-1
    6)21-20-12-13-25-22(20)28
    -15-27-21/h4-13,15H,14H2,
    1-3H3,(H,26,29)(H,25,27,2
    8);
    ODLDMAFDYHTWSE-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)C(=O)NCc2ccc(cc2)c3c4c
    c[nH]c4ncn3; CC(C)(C)c1ccc(cc1)C(=O)NCc2
    ccc(cc2)c3ncnc4[nH]ccc34    		 4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
    35596
    S5N    		 2 C18 H18 N2 O3 S InChI=1S/C18H18N2O3S/c1-1
    3-10-18(21)20(2)17-9-8-14
    (11-16(13)17)12-19-24(22,
    23)15-6-4-3-5-7-15/h3-11,
    19H,12H2,1-2H3;
    JYPYWRMUXLPCGO-UHFFFAOYSA-N    		 CN1C(=O)C=C(C)c2cc(CN[S](=O)(=O)c3ccccc3
    )ccc12; CC1=CC(=O)N(c2c1cc(cc2)CNS(=O)(=
    O)c3ccccc3)C    		 N-((1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)methyl)benzenesulfonamide;
    ~{N}-[(1,4-dimethyl-2-oxidanylidene-quinolin-6-yl)methyl]benzenesulfonamide;
    35597
    S5O    		 1 C14 H17 N5 O2 InChI=1S/C14H17N5O2/c20-1
    4(21)10-3-8-1-2-9(10)5-19
    (4-8)13-11-12(16-6-15-11)
    17-7-18-13/h6-10H,1-5H2,(
    H,20,21)(H,15,16,17,18)/t
    8-,9-,10-/m1/s1;
    QXWCPCWNFDNBBL-OPRDCNLKSA-N    		 OC(=O)[CH]1C[CH]2CC[CH]1CN(C2)c3ncnc4nc[
    nH]c34; OC(=O)[C@@H]1C[C@H]2CC[C@@H]1CN(
    C2)c3ncnc4nc[nH]c34; c1[nH]c2c(n1)ncnc2N
    3C[C@@H]4CC[C@H](C3)[C@@H](C4)C(=O)O; O=
    C(O)C1CC2CCC1CN(C2)c1ncnc2nc[NH]c21; c1[
    nH]c2c(n1)ncnc2N3CC4CCC(C3)C(C4)C(=O)O    		 (1R,5S,6R)-3-(7H-purin-6-yl)-3-azabicyclo[3.2.2]nonane-6-carboxylic acid
    35598
    S5P
    ZINC000103556152    		 4 C9 H13 N2 O9 P S InChI=1S/C9H13N2O9PS/c12-
    4-1-5(22)11(9(15)10-4)8-7
    (14)6(13)3(20-8)2-19-21(1
    6,17)18/h1,3,6-8,13-14,22
    H,2H2,(H,10,12,15)(H2,16,
    17,18)/t3-,6-,7-,8-/m1/s1;
    VNOFOHWXLQGLEX-YXZULKJRSA-N    		 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2
    C(=CC(=O)NC2=O)S; O[C@H]1[C@@H](O)[C@@H]
    (O[C@@H]1CO[P](O)(O)=O)N2C(=CC(=O)NC2=O)
    S; O=C1NC(=O)N(C(S)=C1)C2OC(C(O)C2O)COP(
    =O)(O)O; C1=C(N(C(=O)NC1=O)C2C(C(C(O2)CO
    P(=O)(O)O)O)O)S; C1=C(N(C(=O)NC1=O)[C@H]
    2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)
    S    		 6-sulfanyluridine-5'-phosphate;
    6-mercaptouridine-5'-monophosphate
    35599
    S5Q    		 4 C Fe8 S9 InChI=1S/C.8Fe.9S/q+2;;;;
    ;;;;;;;;6*-1;
    ARHQIUGQOSHZFD-UHFFFAOYSA-N    		 [C+2]12345[Fe]67S[Fe]18[S-]9[Fe]21S[Fe]3
    2[S-]6[Fe]3[S-]7[Fe]4([S-]23)S[Fe]52[S-]
    8[Fe]9[S-]12; S1[Fe]23[S-]4[Fe]5[S-]2[Fe
    ]67S[Fe]89[S-]%10[Fe]%11[S-]%12[Fe]1%10[
    C++]368%13[Fe]4(S[Fe]%12%13[S-]9%11)[S-]
    57    		 FeFe cofactor
    35600
    S5R    		 1 C12 H19 N2 O8 P InChI=1S/C12H19N2O8P/c1-7
    -10(16)9(4-14-12(2,6-15)1
    1(17)18)8(3-13-7)5-22-23(
    19,20)21/h3,14-16H,4-6H2,
    1-2H3,(H,17,18)(H2,19,20,
    21)/t12-/m1/s1;
    FVZJSLHHGJVQIU-GFCCVEGCSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@](C)(CO)C(
    =O)O)O; Cc1ncc(CO[P](O)(O)=O)c(CN[C](C)(
    CO)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)
    CNC(C)(CO)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O
    )c(CN[C@](C)(CO)C(O)=O)c1O    		 (2~{R})-2-methyl-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-propanoic 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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