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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
    43401
    YVG    		 2 C29 H38 N4 O5 InChI=1S/C29H38N4O5/c1-2-
    38-26(34)14-13-23(19-22-1
    5-16-31-27(22)35)32-29(37
    )25(18-21-11-7-4-8-12-21)
    33-28(36)24(30)17-20-9-5-
    3-6-10-20/h3-12,22-25H,2,
    13-19,30H2,1H3,(H,31,35)(
    H,32,37)(H,33,36)/t22-,23
    +,24+,25-/m0/s1;
    OCJALNNRTNBTPO-LIONHTAISA-N    		 CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2
    )NC(=O)C(Cc3ccccc3)N; CCOC(=O)CC[C@H](C[
    C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=
    O)[C@@H](Cc3ccccc3)N; CCOC(=O)CC[C@H](C[
    C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=
    O)[C@H](N)Cc3ccccc3; CCOC(=O)CC[CH](C[CH
    ]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH
    ](N)Cc3ccccc3; NC(Cc1ccccc1)C(=O)NC(Cc1c
    cccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC    		 D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
    43402
    YVH    		 1 C25 H26 F N5 O6 S InChI=1S/C25H26FN5O6S/c1-
    13(31-12-25(37-24(31)34)1
    0-30(11-25)23(27)28)16-4-
    3-5-17-19(21(22(32)33)29-
    20(16)17)14-6-7-15(18(26)
    8-14)9-38(2,35)36/h3-8,13
    ,29H,9-12H2,1-2H3,(H3,27,
    28)(H,32,33)/t13-/m0/s1;
    OACISRKPCCFFSQ-ZDUSSCGKSA-N    		 [H]/N=C(/N)\N1CC2(C1)CN(C(=O)O2)[C@@H](C
    )c3cccc4c3[nH]c(c4c5ccc(c(c5)F)CS(=O)(=O
    )C)C(=O)O; C[CH](N1CC2(CN(C2)C(N)=N)OC1=
    O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(
    =O)=O)c(F)c5; CC(c1cccc2c1[nH]c(c2c3ccc(
    c(c3)F)CS(=O)(=O)C)C(=O)O)N4CC5(CN(C5)C(
    =N)N)OC4=O; C[C@H](N1CC2(CN(C2)C(N)=N)OC
    1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C
    )(=O)=O)c(F)c5    		 7-[(1~{S})-1-(2-carbamimidoyl-6-oxidanylidene-5-oxa-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    43403
    YVJ    		 2 C29 H37 F N4 O5 InChI=1S/C29H37FN4O5/c1-2
    -39-26(35)13-12-23(18-21-
    14-15-32-27(21)36)33-29(3
    8)25(17-19-6-4-3-5-7-19)3
    4-28(37)24(31)16-20-8-10-
    22(30)11-9-20/h3-11,21,23
    -25H,2,12-18,31H2,1H3,(H,
    32,36)(H,33,38)(H,34,37)/
    t21-,23+,24+,25-/m0/s1;
    NURFMZSCLLICCV-QVQNZMNRSA-N    		 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C
    @H](Cc2ccccc2)NC(=O)[C@@H](Cc3ccc(cc3)F)
    N; CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccc
    cc2)NC(=O)C(Cc3ccc(cc3)F)N; Fc1ccc(cc1)C
    C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC1CCNC1=O
    )CCC(=O)OCC; CCOC(=O)CC[CH](C[CH]1CCNC1=
    O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](N)Cc3c
    cc(F)cc3; CCOC(=O)CC[C@H](C[C@@H]1CCNC1=
    O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)Cc
    3ccc(F)cc3    		 4-fluoro-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
    43404
    YVK    		 4 C30 H34 N4 O3 InChI=1S/C30H34N4O3/c1-19
    -29(20(2)37-32-19)21-12-1
    7-26-25(18-21)31-30(34(26
    )23-13-15-24(36-3)16-14-2
    3)27-10-7-11-28(35)33(27)
    22-8-5-4-6-9-22/h4-6,8-9,
    12,17-18,23-24,27H,7,10-1
    1,13-16H2,1-3H3/t23-,24+,
    27-/m0/s1;
    YQBUUWAEHZBNID-XFAFFCHDSA-N    		 Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3c3ccccc3)
    n(C3CCC(OC)CC3)c2cc1; Cc1c(c(on1)C)c2ccc
    3c(c2)nc(n3C4CCC(CC4)OC)[C@@H]5CCCC(=O)N
    5c6ccccc6; CO[CH]1CC[CH](CC1)n2c(nc3cc(c
    cc23)c4c(C)onc4C)[CH]5CCCC(=O)N5c6ccccc6
    ; Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4
    )OC)C5CCCC(=O)N5c6ccccc6; CO[C@@H]1CC[C@
    @H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@
    H]5CCCC(=O)N5c6ccccc6    		 (6S)-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}-1-phenylpiperidin-2-one
    43405
    YVM    		 2 C35 H43 F N4 O7 InChI=1S/C35H43FN4O7/c1-3
    -19-46-20-17-31(41)39-29(
    22-25-10-12-27(36)13-11-2
    5)35(45)40-30(21-24-8-6-5
    -7-9-24)34(44)38-28(14-15
    -32(42)47-4-2)23-26-16-18
    -37-33(26)43/h1,5-13,26,2
    8-30H,4,14-23H2,2H3,(H,37
    ,43)(H,38,44)(H,39,41)(H,
    40,45)/t26-,28+,29+,30-/m
    0/s1;
    AMUUPQIKCDYOIG-XQVPNCLKSA-N    		 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C
    @H](Cc2ccccc2)NC(=O)[C@@H](Cc3ccc(cc3)F)
    NC(=O)CCOCC#C; CCOC(=O)CC[CH](C[CH]1CCNC
    1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](Cc3c
    cc(F)cc3)NC(=O)CCOCC#C; CCOC(=O)CC[C@H](
    C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC
    (=O)[C@@H](Cc3ccc(F)cc3)NC(=O)CCOCC#C; F
    c1ccc(cc1)CC(NC(=O)CCOCC#C)C(=O)NC(Cc1cc
    ccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC; CCOC
    (=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(
    =O)C(Cc3ccc(cc3)F)NC(=O)CCOCC#C    		 4-fluoro-N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
    43406
    YVN
    ZINC000016052137    		 2 C21 H30 N5 O9 P InChI=1S/C21H30N5O9P/c1-9
    (2)17(21(31)25-12(18(23)2
    8)8-13(22)27)26-20(30)16-
    14(15(16)19(29)24-3)10-4-
    6-11(7-5-10)35-36(32,33)3
    4/h4-7,9,12,14-17H,8H2,1-
    3H3,(H2,22,27)(H2,23,28)(
    H,24,29)(H,25,31)(H,26,30
    )(H2,32,33,34)/t12-,14-,1
    5+,16+,17-/m0/s1;
    LVYNAUCEOQBVSW-RDDKANTKSA-N    		 O=C(N)CC(C(=O)N)NC(=O)C(NC(=O)C2C(C(=O)N
    C)C2c1ccc(OP(=O)(O)O)cc1)C(C)C; CNC(=O)[
    CH]1[CH]([CH]1c2ccc(O[P](O)(O)=O)cc2)C(=
    O)N[CH](C(C)C)C(=O)N[CH](CC(N)=O)C(N)=O;
    CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N
    )NC(=O)[C@@H]1[C@H]([C@H]1C(=O)NC)c2ccc(
    cc2)OP(=O)(O)O; CC(C)C(C(=O)NC(CC(=O)N)C
    (=O)N)NC(=O)C1C(C1C(=O)NC)c2ccc(cc2)OP(=
    O)(O)O; CNC(=O)[C@H]1[C@@H]([C@H]1c2ccc(
    O[P](O)(O)=O)cc2)C(=O)N[C@@H](C(C)C)C(=O
    )N[C@@H](CC(N)=O)C(N)=O    		 N-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-L-valyl-L-aspartamide
    43407
    YVO    		 1 C26 H26 N4 O5 InChI=1S/C26H26N4O5/c1-13
    (30-12-26(35-25(30)34)9-1
    4(10-26)11-27)17-3-2-4-18
    -21(23(24(32)33)29-22(17)
    18)15-5-6-19-16(7-15)8-20
    (31)28-19/h2-7,13-14,29H,
    8-12,27H2,1H3,(H,28,31)(H
    ,32,33)/t13-,14-,26-/m0/s
    1;
    DKNKWPRCQALROS-SYMLIENRSA-N    		 C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c
    3[nH]c(C(O)=O)c4c5ccc6NC(=O)Cc6c5; CC(c1
    cccc2c1[nH]c(c2c3ccc4c(c3)CC(=O)N4)C(=O)
    O)N5CC6(CC(C6)CN)OC5=O; C[C@@H](c1cccc2c
    1[nH]c(c2c3ccc4c(c3)CC(=O)N4)C(=O)O)N5CC
    6(CC(C6)CN)OC5=O; C[C@H](N1C[C@@]2(C[C@H
    ](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5
    ccc6NC(=O)Cc6c5    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(2-oxidanylidene-1,3-dihydroindol-5-yl)-1~{H}-indole-2-carboxylic acid
    43408
    YVP    		 2 C31 H40 N6 O5 InChI=1S/C31H40N6O5/c1-3-
    18-42-19-16-28(39)35-26(2
    0-23-11-6-4-7-12-23)29(40
    )37-27(21-24-13-8-5-9-14-
    24)30(41)36-25(22(2)38)15
    -10-17-34-31(32)33/h1,4-9
    ,11-14,25-27H,10,15-21H2,
    2H3,(H,35,39)(H,36,41)(H,
    37,40)(H4,32,33,34)/t25-,
    26+,27-/m0/s1;
    JNSZEVHYEISGKR-VJGNERBWSA-N    		 CC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(
    =O)C(Cc2ccccc2)NC(=O)CCOCC#C; CC(=O)[C@H
    ](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O
    )[C@@H](Cc2ccccc2)NC(=O)CCOCC#C; CC(=O)[
    CH](CCCNC(N)=N)NC(=O)[CH](Cc1ccccc1)NC(=
    O)[CH](Cc2ccccc2)NC(=O)CCOCC#C; [H]/N=C(
    /N)\NCCC[C@@H](C(=O)C)NC(=O)[C@H](Cc1ccc
    cc1)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCOCC#C
    ; CC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(Cc1
    ccccc1)NC(=O)CCOCC#C)Cc1ccccc1    		 N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-carbamimidamido-2-oxohexan-3-yl]-L-phenylalaninamide
    43409
    YVQ
    CHEMBL1170126
    ZINC000053295725    		 1 C17 H12 N6 InChI=1S/C17H12N6/c1-2-4-
    14-12(3-1)13(7-18-14)16-8
    -20-17-9-19-15(10-23(16)1
    7)11-5-21-22-6-11/h1-10,1
    8H,(H,21,22);
    ZCWUDZOATSSBCE-UHFFFAOYSA-N    		 [nH]1cc(cn1)c2cn3c(cn2)ncc3c4c[nH]c5cccc
    c45; c1ccc2c(c1)c(c[nH]2)c3cnc4n3cc(nc4)
    c5c[nH]nc5; n1ncc(c1)c4ncc5ncc(c3c2ccccc
    2nc3)n5c4    		 3-(1H-INDOL-3-YL)-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE
    43410
    YVR
    ZINC000003860819    		 4 C5 H8 O2 InChI=1S/C5H8O2/c1-4-2-3-
    5(6)7-4/h4H,2-3H2,1H3/t4-
    /m0/s1;
    GAEKPEKOJKCEMS-BYPYZUCNSA-N    		 C[CH]1CCC(=O)O1; C[C@H]1CCC(=O)O1; CC1CC
    C(=O)O1    		 gamma-Valerolactone
    43411
    YVS    		 1 C22 H20 F3 N5 O4 InChI=1S/C22H20F3N5O4/c23
    -22(24,25)34-17-4-1-13(2-
    5-17)12-33-21(32)30-10-15
    -8-29(9-16(15)11-30)20(31
    )14-3-6-18-19(7-14)27-28-
    26-18/h1-7,15-16H,8-12H2,
    (H,26,27,28);
    ACVHZRVJGDQWNB-UHFFFAOYSA-N    		 FC(F)(F)Oc1ccc(COC(=O)N2C[C@@H]3CN(C[C@H
    ]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1; FC(F)(F)
    Oc1ccc(COC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c
    4ccc5[nH]nnc5c4)cc1; c1cc(ccc1COC(=O)N2C
    [C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5c(c4)nn[n
    H]5)OC(F)(F)F; FC(F)(F)Oc1ccc(cc1)COC(=O
    )N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1; c1
    cc(ccc1COC(=O)N2CC3CN(CC3C2)C(=O)c4ccc5c
    (c4)nn[nH]5)OC(F)(F)F    		 [4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
    43412
    YVU    		 3 C20 H25 N7 O4 S InChI=1S/C20H25N7O4S/c21-
    17-14-18(25-10-24-17)27(1
    1-26-14)19-16(29)15(28)13
    (31-19)9-32-7-6-22-20(30)
    23-8-12-4-2-1-3-5-12/h1-5
    ,10-11,13,15-16,19,28-29H
    ,6-9H2,(H2,21,24,25)(H2,2
    2,23,30)/t13-,15-,16-,19-
    /m1/s1;
    UTFOOFWJWOBJJY-NVQRDWNXSA-N    		 c1ccc(cc1)CNC(=O)NCCSC[C@@H]2[C@H]([C@H]
    ([C@@H](O2)n3cnc4c3ncnc4N)O)O; Nc1ncnc2n
    (cnc12)[CH]3O[CH](CSCCNC(=O)NCc4ccccc4)[
    CH](O)[CH]3O; Nc1ncnc2c1ncn2C1OC(CSCCNC(
    =O)NCc2ccccc2)C(O)C1O; c1ccc(cc1)CNC(=O)
    NCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O; Nc1n
    cnc2n(cnc12)[C@@H]3O[C@H](CSCCNC(=O)NCc4
    ccccc4)[C@@H](O)[C@H]3O    		 5'-S-[2-(benzylcarbamamido)ethyl]-5'-thioadenosine
    43413
    YVV    		 6 C35 H44 N4 O7 InChI=1S/C35H44N4O7/c1-3-
    20-45-21-18-31(40)38-29(2
    2-25-11-7-5-8-12-25)35(44
    )39-30(23-26-13-9-6-10-14
    -26)34(43)37-28(15-16-32(
    41)46-4-2)24-27-17-19-36-
    33(27)42/h1,5-14,27-30H,4
    ,15-24H2,2H3,(H,36,42)(H,
    37,43)(H,38,40)(H,39,44)/
    t27-,28+,29+,30-/m0/s1;
    DFVBMNVNJFHZTI-KJHMZRPRSA-N    		 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C
    @H](Cc2ccccc2)NC(=O)[C@@H](Cc3ccccc3)NC(
    =O)CCOCC#C; CCOC(=O)CCC(CC1CCNC1=O)NC(=O
    )C(Cc2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)CCO
    CC#C; C#CCOCCC(=O)NC(Cc1ccccc1)C(=O)NC(C
    c1ccccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC;
    CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](
    Cc2ccccc2)NC(=O)[CH](Cc3ccccc3)NC(=O)CCO
    CC#C    		 N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
    43414
    YVW    		 1 C12 H13 N3 O InChI=1S/C12H13N3O/c16-12
    -7-13-11(6-14-12)10-5-8-3
    -1-2-4-9(8)15-10/h1-5,11,
    13,15H,6-7H2,(H,14,16)/t1
    1-/m0/s1;
    AKZZWJXICXKZDI-NSHDSACASA-N    		 c1ccc2c(c1)cc([nH]2)[C@@H]3CNC(=O)CN3; O
    =C1CN[C@@H](CN1)c2[nH]c3ccccc3c2; c1ccc2
    c(c1)cc([nH]2)C3CNC(=O)CN3; O=C1CN[CH](C
    N1)c2[nH]c3ccccc3c2    		 (5~{S})-5-(1~{H}-indol-2-yl)piperazin-2-one
    43415
    YVY    		 2 C31 H39 N5 O6 InChI=1S/C31H39N5O6/c1-3-
    18-42-19-16-28(38)34-26(2
    0-23-11-6-4-7-12-23)29(39
    )36-27(21-24-13-8-5-9-14-
    24)30(40)35-25(22(2)37)15
    -10-17-33-31(32)41/h1,4-9
    ,11-14,25-27H,10,15-21H2,
    2H3,(H,34,38)(H,35,40)(H,
    36,39)(H3,32,33,41)/t25-,
    26+,27-/m0/s1;
    VYPOUUBVMAOAGP-VJGNERBWSA-N    		 CC(=O)C(CCCNC(=O)N)NC(=O)C(Cc1ccccc1)NC(
    =O)C(Cc2ccccc2)NC(=O)CCOCC#C; CC(=O)[C@H
    ](CCCNC(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O
    )[C@@H](Cc2ccccc2)NC(=O)CCOCC#C; CC(=O)[
    C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC
    (=O)[C@@H](Cc2ccccc2)NC(=O)CCOCC#C; CC(=
    O)C(CCCNC(N)=O)NC(=O)C(NC(=O)C(Cc1ccccc1
    )NC(=O)CCOCC#C)Cc1ccccc1; CC(=O)[CH](CCC
    NC(N)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](
    Cc2ccccc2)NC(=O)CCOCC#C    		 N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-L-phenylalaninamide
    43416
    YVZ    		 0 C24 H37 F3 N4 O4 InChI=1S/C24H37F3N4O4/c1-
    7-13(10-12-8-9-28-18(12)3
    2)29-19(33)16-15-14(23(15
    ,5)6)11-31(16)20(34)17(22
    (2,3)4)30-21(35)24(25,26)
    27/h12-17H,7-11H2,1-6H3,(
    H,28,32)(H,29,33)(H,30,35
    )/t12-,13+,14-,15-,16-,17
    +/m0/s1;
    QIKPVUMAJHNNAL-FHULIHMCSA-N    		 CC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3[CH
    ](CN2C(=O)[CH](NC(=O)C(F)(F)F)C(C)(C)C)C
    3(C)C; CCC(CC1CCNC1=O)NC(=O)C2C3C(C3(C)C
    )CN2C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F; CC[C
    @H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3
    [C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(
    =O)C(F)(F)F; CC[C@H](C[C@@H]1CCNC1=O)NC(
    =O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC
    (=O)C(F)(F)F)C(C)(C)C)C3(C)C; CC1(C)C2C(
    C(=O)NC(CC3CCNC3=O)CC)N(CC21)C(=O)C(NC(=
    O)C(F)(F)F)C(C)(C)C    		 (1R,2S,5S)-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-N-{(2R)-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
    43417
    YW0    		 4 C20 H27 N3 O4 InChI=1S/C20H27N3O4/c1-3-
    4-5-6-7-8-9-10-11-19(25)2
    1-17-12-14-18(15-13-17)23
    (16-24)22-20(26)27-2/h1,1
    2-16H,4-11H2,2H3,(H,21,25
    )(H,22,26);
    DVKLBCMFIZWEBE-UHFFFAOYSA-N    		 COC(=O)NN(C=O)c1ccc(cc1)NC(=O)CCCCCCCCC#
    C; COC(=O)NN(C=O)c1ccc(NC(=O)CCCCCCCCC#C
    )cc1; C#CCCCCCCCCC(=O)Nc1ccc(cc1)N(NC(=O
    )OC)C=O    		 methyl 2-formyl-2-[4-(undec-10-ynamido)phenyl]hydrazine-1-carboxylate
    43418
    YW1
    CHEMBL5089900    		 2 C29 H32 N4 O4 InChI=1S/C29H32N4O4/c1-15
    -12-32(13-16(2)36-15)29(3
    5)20-7-8-22-23-9-21(26-17
    (3)31-37-18(26)4)10-24(28
    (30)34)27(23)33(25(22)11-
    20)14-19-5-6-19/h7-11,15-
    16,19H,5-6,12-14H2,1-4H3,
    (H2,30,34)/t15-,16+;
    JXLZXVRZRJJOGR-IYBDPMFKSA-N    		 C[CH]1CN(C[CH](C)O1)C(=O)c2ccc3c(c2)n(CC
    4CC4)c5c(cc(cc35)c6c(C)onc6C)C(N)=O; Cc1
    c(c(on1)C)c2cc3c4ccc(cc4n(c3c(c2)C(=O)N)
    CC5CC5)C(=O)N6CC(OC(C6)C)C; Cc1noc(C)c1c
    1cc(C(N)=O)c2c(c1)c1ccc(cc1n2CC1CC1)C(=O
    )N1CC(C)OC(C)C1; Cc1c(c(on1)C)c2cc3c4ccc
    (cc4n(c3c(c2)C(=O)N)CC5CC5)C(=O)N6C[C@H]
    (O[C@H](C6)C)C; C[C@H]1CN(C[C@@H](C)O1)C
    (=O)c2ccc3c(c2)n(CC4CC4)c5c(cc(cc35)c6c(
    C)onc6C)C(N)=O    		 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide
    43419
    YW2    		 1 C34 H44 O3 InChI=1S/C34H44O3/c1-22-3
    0(35)17-23(18-31(22)36)9-
    10-27-6-5-13-33(2)28(11-1
    2-29(27)33)7-3-4-8-32(37)
    34-19-24-14-25(20-34)16-2
    6(15-24)21-34/h9-10,24-26
    ,28-32,35-37H,1,5-6,11-21
    H2,2H3/b27-10+/t24-,25+,2
    6-,28-,29-,30+,31+,32+,33
    +,34-/m0/s1;
    BFGRTJZGAMDLML-XMEPBAHGSA-N    		 CC12CCCC(=CC=C3CC(C(=C)C(C3)O)O)C1CCC2C#
    CC#CC(C45CC6CC(C4)CC(C6)C5)O; C[C@]12CCC
    /C(=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)/[C@
    @H]1CC[C@@H]2C#CC#C[C@H](C45CC6CC(C4)CC(
    C6)C5)O; C[C]12CCCC(=CC=C3C[CH](O)C(=C)[
    CH](O)C3)[CH]1CC[CH]2C#CC#C[CH](O)C45CC6
    CC(CC(C6)C4)C5; C[C@]12CCCC(=C/C=C/3C[C@
    @H](O)C(=C)[C@H](O)C/3)\[C@@H]1CC[C@@H]2
    C#CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5; C5(
    C#CC#CC(O)C13CC2CC(C1)CC(C2)C3)C4(CCCC(C
    4CC5)=[C@H][C@H]=C6CC(O)/C(C(C6)O)=C)C    		 (1R,3R,7E,17beta)-17-{(5S)-5-hydroxy-5-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-1-yl]penta-1,3-diyn-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    43420
    YW4
    CHEMBL3786449
    ZINC000214547984    		 6 C28 H27 N3 O3 InChI=1S/C28H27N3O3/c1-16
    -25(17(2)34-30-16)19-12-2
    2(27(29)32)26-21-11-10-20
    (28(3,4)33)14-23(21)31(24
    (26)13-19)15-18-8-6-5-7-9
    -18/h5-14,33H,15H2,1-4H3,
    (H2,29,32);
    CPMHHQADTDWUSX-UHFFFAOYSA-N    		 Cc1onc(C)c1c2cc3n(Cc4ccccc4)c5cc(ccc5c3c
    (c2)C(N)=O)C(C)(C)O; Cc1noc(C)c1c1cc2c(c
    (c1)C(N)=O)c1ccc(cc1n2Cc1ccccc1)C(C)(C)O
    ; Cc1c(c(on1)C)c2cc(c3c4ccc(cc4n(c3c2)Cc
    5ccccc5)C(C)(C)O)C(=O)N    		 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide
    43421
    YW5    		 8 C34 H31 F N4 O InChI=1S/C34H31FN4O/c1-38
    -17-15-24(16-18-38)22-9-1
    1-23(12-10-22)25-13-14-27
    -21-39(34(40)29(27)20-25)
    32(26-5-4-6-28(35)19-26)3
    3-36-30-7-2-3-8-31(30)37-
    33/h2-14,19-20,24,32H,15-
    18,21H2,1H3,(H,36,37)/t32
    -/m1/s1;
    ZMKPSKAUYOLPIA-JGCGQSQUSA-N    		 CN1CCC(CC1)c1ccc(cc1)c1ccc2CN(C(c3cccc(F
    )c3)c3nc4ccccc4[NH]3)C(=O)c2c1; CN1CCC(C
    C1)c2ccc(cc2)c3ccc4CN([CH](c5cccc(F)c5)c
    6[nH]c7ccccc7n6)C(=O)c4c3; CN1CCC(CC1)c2
    ccc(cc2)c3ccc4c(c3)C(=O)N(C4)C(c5cccc(c5
    )F)c6[nH]c7ccccc7n6; CN1CCC(CC1)c2ccc(cc
    2)c3ccc4c(c3)C(=O)N(C4)[C@H](c5cccc(c5)F
    )c6[nH]c7ccccc7n6; CN1CCC(CC1)c2ccc(cc2)
    c3ccc4CN([C@H](c5cccc(F)c5)c6[nH]c7ccccc
    7n6)C(=O)c4c3    		 2-[(R)-(1H-benzimidazol-2-yl)(3-fluorophenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-2,3-dihydro-1H-isoindol-1-one
    43422
    YW6
    ZINC000000334130    		 2 C6 H6 O3 InChI=1S/C6H6O3/c7-6(8)3-
    5-1-2-9-4-5/h1-2,4H,3H2,(
    H,7,8);
    UUUYAVXPERPSAI-UHFFFAOYSA-N    		 OC(=O)Cc1cocc1; c1cocc1CC(=O)O 2-(furan-3-yl)ethanoic acid
    43423
    YW7
    CHEMBL5080354    		 4 C33 H35 N3 O4 InChI=1S/C33H35N3O4/c1-19
    -29(20(2)40-35-19)23-16-2
    6(32(34)37)30-25-11-10-24
    (33(3,4)38)18-27(25)36(28
    (30)17-23)31(21-8-6-5-7-9
    -21)22-12-14-39-15-13-22/
    h5-11,16-18,22,31,38H,12-
    15H2,1-4H3,(H2,34,37)/t31
    -/m1/s1;
    VTHVPYFGFCBBJH-WJOKGBTCSA-N    		 Cc1c(c(on1)C)c2cc(c3c4ccc(cc4n(c3c2)[C@H
    ](c5ccccc5)C6CCOCC6)C(C)(C)O)C(=O)N; Cc1
    noc(C)c1c1cc2c(c(c1)C(N)=O)c1ccc(cc1n2C(
    c1ccccc1)C1CCOCC1)C(C)(C)O; Cc1onc(C)c1c
    2cc3n([C@@H](C4CCOCC4)c5ccccc5)c6cc(ccc6
    c3c(c2)C(N)=O)C(C)(C)O; Cc1c(c(on1)C)c2c
    c(c3c4ccc(cc4n(c3c2)C(c5ccccc5)C6CCOCC6)
    C(C)(C)O)C(=O)N; Cc1onc(C)c1c2cc3n([CH](
    C4CCOCC4)c5ccccc5)c6cc(ccc6c3c(c2)C(N)=O
    )C(C)(C)O    		 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide
    43424
    YW9
    ZINC000000109965    		 2 C11 H13 N3 InChI=1S/C11H13N3/c1-8-7-
    9(2)14(13-8)11-5-3-10(12)
    4-6-11/h3-7H,12H2,1-2H3;
    BKLODFMZXGBJAE-UHFFFAOYSA-N    		 Cc1cc(C)n(n1)c2ccc(N)cc2; Cc1cc(n(n1)c2c
    cc(cc2)N)C; Nc1ccc(cc1)n1nc(C)cc1C    		 4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline
    43425
    YWA
    CHEMBL4297458
    DB15435    		 1 C30 H33 N5 O2 InChI=1S/C30H33N5O2/c1-19
    -28(34(4)33-32-19)22-16-2
    6-27(31-18-22)24-11-10-23
    (30(2,3)36)17-25(24)35(26
    )29(20-8-6-5-7-9-20)21-12
    -14-37-15-13-21/h5-11,16-
    18,21,29,36H,12-15H2,1-4H
    3/t29-/m1/s1;
    KGERZPVQIRYWRK-GDLZYMKVSA-N    		 CC(C)(O)c1cc2n(c3cc(cnc3c2cc1)c1c(C)nnn1
    C)C(C1CCOCC1)c1ccccc1; Cc1c(n(nn1)C)c2cc
    3c(c4ccc(cc4n3C(c5ccccc5)C6CCOCC6)C(C)(C
    )O)nc2; Cc1c(n(nn1)C)c2cc3c(c4ccc(cc4n3[
    C@H](c5ccccc5)C6CCOCC6)C(C)(C)O)nc2; Cn1
    nnc(C)c1c2cnc3c(c2)n([C@@H](C4CCOCC4)c5c
    cccc5)c6cc(ccc36)C(C)(C)O; Cn1nnc(C)c1c2
    cnc3c(c2)n([CH](C4CCOCC4)c5ccccc5)c6cc(c
    cc36)C(C)(C)O    		 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
    43426
    YWD
    ZINC000001639909    		 0 C6 H8 O3 InChI=1S/C6H8O3/c1-2-4-9-
    5-3-6(7)8/h1H,3-5H2,(H,7,
    8);
    GMFDYXLFHSFUHE-UHFFFAOYSA-N    		 C#CCOCCC(=O)O; OC(=O)CCOCC#C; O=C(O)CCOC
    C#C    		 3-[(prop-2-yn-1-yl)oxy]propanoic acid
    43427
    YWE
    CHEMBL5184427    		 9 C21 H18 Cl F2 N5 O3 InChI=1S/C21H18ClF2N5O3/c
    1-29-10-25-18(28-29)9-32-
    21(31)27-17-7-4-12-13(3-6
    -16(24)19(12)17)20(30)26-
    11-2-5-15(23)14(22)8-11/h
    2-3,5-6,8,10,17H,4,7,9H2,
    1H3,(H,26,30)(H,27,31)/t1
    7-/m0/s1;
    DMJDVZSGLNPLSS-KRWDZBQOSA-N    		 Cn1cnc(n1)COC(=O)NC2CCc3c2c(ccc3C(=O)Nc4
    ccc(c(c4)Cl)F)F; Cn1cnc(COC(=O)N[CH]2CCc
    3c(ccc(F)c23)C(=O)Nc4ccc(F)c(Cl)c4)n1; C
    n1cnc(n1)COC(=O)N[C@H]2CCc3c2c(ccc3C(=O)
    Nc4ccc(c(c4)Cl)F)F; Cn1cnc(COC(=O)N[C@H]
    2CCc3c(ccc(F)c23)C(=O)Nc4ccc(F)c(Cl)c4)n
    1; Cn1cnc(COC(=O)NC2CCc3c(ccc(F)c32)C(=O
    )Nc2ccc(F)c(Cl)c2)n1    		 (1-methyl-1H-1,2,4-triazol-3-yl)methyl {(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl}carbamate
    43428
    YWF    		 0 C4 H7 N O2 InChI=1S/C4H7NO2/c5-3-1-2
    -4(6)7/h1-2H,3,5H2,(H,6,7
    )/b2-1+;
    FMKJUUQOYOHLTF-OWOJBTEDSA-N    		 C(C=CC(=O)O)N; NCC=CC(O)=O; C(/C=C/C(=O)
    O)N; NC\C=C\C(O)=O    		 gamma-aminobutenoic acid;
    (E)-4-azanylbut-2-enoic acid
    43429
    YWG    		 0 C7 H15 N3 O2 InChI=1S/C7H15N3O2/c1-5(1
    1)6(8)3-2-4-10-7(9)12/h6H
    ,2-4,8H2,1H3,(H3,9,10,12)
    /t6-/m0/s1;
    QCONBSSERWFISK-LURJTMIESA-N    		 CC(=O)C(CCCNC(=O)N)N; CC(=O)[C@H](CCCNC(
    =O)N)N; CC(=O)[C@@H](N)CCCNC(N)=O; CC(=O
    )[CH](N)CCCNC(N)=O; NC(=O)NCCCC(N)C(C)=O    		 N-[(4S)-4-amino-5-oxohexyl]urea
    43430
    YWI    		 8 C26 H28 Br N6 O8 P InChI=1S/C26H28BrN6O8P/c2
    7-18-7-2-5-16(11-18)15-4-
    1-6-17(10-15)24(35)29-8-3
    -9-39-42(37,38)40-13-20-1
    9(34)12-21(41-20)33-14-30
    -22-23(33)31-26(28)32-25(
    22)36/h1-2,4-7,10-11,14,1
    9-21,34H,3,8-9,12-13H2,(H
    ,29,35)(H,37,38)(H3,28,31
    ,32,36)/t19-,20+,21+/m0/s
    1;
    YVRCNNGDRZIWPL-PWRODBHTSA-N    		 c1cc(cc(c1)C(=O)NCCCOP(=O)(O)OCC2C(CC(O2
    )n3cnc4c3N=C(NC4=O)N)O)c5cccc(c5)Br; NC1
    =Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P
    ](O)(=O)OCCCNC(=O)c4cccc(c4)c5cccc(Br)c5
    )O3; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O
    )[C@@H](CO[P](O)(=O)OCCCNC(=O)c4cccc(c4)
    c5cccc(Br)c5)O3; Brc1cccc(c1)c1cccc(c1)C
    (=O)NCCCOP(=O)(O)OCC1OC(CC1O)n1cnc2c1N=C
    (N)NC2=O; c1cc(cc(c1)C(=O)NCCCOP(=O)(O)O
    C[C@@H]2[C@H](C[C@@H](O2)n3cnc4c3N=C(NC4
    =O)N)O)c5cccc(c5)Br    		 5'-O-[(R)-(3-{[(1M)-3'-bromo[1,1'-biphenyl]-3-carbonyl]amino}propoxy)(hydroxy)phosphoryl]-2'-deoxyguanosine
    43431
    YWJ    		 4 C25 H34 N4 O5 InChI=1S/C25H34N4O5/c1-14
    (2)11-20(24(32)28-19(15(3
    )30)12-16-7-6-10-26-23(16
    )31)29-25(33)21-13-17-18(
    27-21)8-5-9-22(17)34-4/h5
    ,8-9,13-14,16,19-20,27H,6
    -7,10-12H2,1-4H3,(H,26,31
    )(H,28,32)(H,29,33)/t16-,
    19-,20-/m0/s1;
    HDPZWFCIPQRUTJ-VDGAXYAQSA-N    		 COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)
    C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(C)=O; CC
    (C)CC(C(=O)NC(CC1CCCNC1=O)C(=O)C)NC(=O)c
    2cc3c([nH]2)cccc3OC; CC(C)C[C@@H](C(=O)N
    [C@@H](C[C@@H]1CCCNC1=O)C(=O)C)NC(=O)c2c
    c3c([nH]2)cccc3OC; COc1cccc2[nH]c(cc12)C
    (=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCCNC3
    =O)C(C)=O; COc1cccc2[NH]c(cc12)C(=O)NC(C
    C(C)C)C(=O)NC(CC1CCCNC1=O)C(C)=O    		 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide
    43432
    YWK
    ZINC000004262401    		 0 C3 H F5 O2 InChI=1S/C3HF5O2/c4-2(5,1
    (9)10)3(6,7)8/h(H,9,10);
    LRMSQVBRUNSOJL-UHFFFAOYSA-N    		 C(=O)(C(C(F)(F)F)(F)F)O; FC(F)(F)C(F)(F)
    C(=O)O; OC(=O)C(F)(F)C(F)(F)F    		 pentafluoropropanoic acid
    43433
    YWM    		 4 C34 H51 N2 O12 P S InChI=1S/C34H51N2O12PS/c1
    -6-46-49(40,47-7-2)22-45-
    27-12-8-25(9-13-27)18-30(
    35-34(39)48-32-21-44-33-2
    9(32)16-17-43-33)31(38)20
    -36(19-23(3)4)50(41,42)28
    -14-10-26(11-15-28)24(5)3
    7/h8-15,23-24,29-33,37-38
    H,6-7,16-22H2,1-5H3,(H,35
    ,39)/t24-,29-,30-,31+,32-
    ,33+/m0/s1;
    STYGPCKGGKFCCM-NRCXORKASA-N    		 CC(O)c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(
    Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1COC2
    OCCC12; CCO[P](=O)(COc1ccc(C[C@H](NC(=O)
    O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC
    (C)C)[S](=O)(=O)c4ccc(cc4)[C@H](C)O)cc1)
    OCC; CCOP(=O)(COc1ccc(cc1)C[C@@H]([C@@H]
    (CN(CC(C)C)S(=O)(=O)c2ccc(cc2)[C@H](C)O)
    O)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)OCC;
    CCOP(=O)(COc1ccc(cc1)CC(C(CN(CC(C)C)S(=O
    )(=O)c2ccc(cc2)C(C)O)O)NC(=O)OC3COC4C3CC
    O4)OCC; CCO[P](=O)(COc1ccc(C[CH](NC(=O)O
    [CH]2CO[CH]3OCC[CH]23)[CH](O)CN(CC(C)C)[
    S](=O)(=O)c4ccc(cc4)[CH](C)O)cc1)OCC    		 diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate
    43434
    YWN
    ZINC000263620821    		 2 C13 H26 N2 O4 InChI=1S/C13H26N2O4/c1-3-
    4-5-6-15-9(7-11(17)14-2)1
    2(18)13(19)10(15)8-16/h9-
    10,12-13,16,18-19H,3-8H2,
    1-2H3,(H,14,17)/t9-,10-,1
    2+,13-/m1/s1;
    NZYWNYJYZSBEBH-VCDKRKBESA-N    		 CCCCCN1[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1
    CC(=O)NC; CCCCCN1C(C(C(C1CO)O)O)CC(=O)NC
    ; CCCCCN1[C@@H]([C@@H]([C@@H]([C@H]1CO)O
    )O)CC(=O)NC; CCCCCN1[CH](CO)[CH](O)[CH](
    O)[CH]1CC(=O)NC    		 2-[(2R,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide
    43435
    YWO
    ZINC000213030897    		 1 C16 H17 N3 O4 InChI=1S/C16H17N3O4/c1-10
    -2-7-14(19(21)22)15(8-10)
    23-12-5-3-11(4-6-12)9-13(
    17)16(18)20/h2-8,13H,9,17
    H2,1H3,(H2,18,20)/t13-/m1
    /s1;
    YQBKHPZUMXXXFB-CYBMUJFWSA-N    		 O=C(N)C(N)Cc2ccc(Oc1cc(ccc1[N+]([O-])=O)
    C)cc2; Cc1ccc(c(Oc2ccc(C[CH](N)C(N)=O)cc
    2)c1)[N+]([O-])=O; Cc1ccc(c(Oc2ccc(C[C@@
    H](N)C(N)=O)cc2)c1)[N+]([O-])=O; Cc1ccc(
    c(c1)Oc2ccc(cc2)CC(C(=O)N)N)[N+](=O)[O-]
    ; Cc1ccc(c(c1)Oc2ccc(cc2)C[C@H](C(=O)N)N
    )[N+](=O)[O-]    		 O-(5-methyl-2-nitrophenyl)-D-tyrosinamide
    43436
    YWP    		 4 C34 H51 N2 O12 P S InChI=1S/C34H51N2O12PS/c1
    -6-46-49(40,47-7-2)22-45-
    27-12-8-25(9-13-27)18-30(
    35-34(39)48-32-21-44-33-2
    9(32)16-17-43-33)31(38)20
    -36(19-23(3)4)50(41,42)28
    -14-10-26(11-15-28)24(5)3
    7/h8-15,23-24,29-33,37-38
    H,6-7,16-22H2,1-5H3,(H,35
    ,39)/t24-,29+,30+,31-,32+
    ,33-/m1/s1;
    STYGPCKGGKFCCM-TZZGVCPNSA-N    		 CC(O)c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(
    Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1COC2
    OCCC12; CCO[P](=O)(COc1ccc(C[C@H](NC(=O)
    O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC
    (C)C)[S](=O)(=O)c4ccc(cc4)[C@@H](C)O)cc1
    )OCC; CCOP(=O)(COc1ccc(cc1)C[C@@H]([C@@H
    ](CN(CC(C)C)S(=O)(=O)c2ccc(cc2)[C@@H](C)
    O)O)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)OCC
    ; CCOP(=O)(COc1ccc(cc1)CC(C(CN(CC(C)C)S(
    =O)(=O)c2ccc(cc2)C(C)O)O)NC(=O)OC3COC4C3
    CCO4)OCC; CCO[P](=O)(COc1ccc(C[CH](NC(=O
    )O[CH]2CO[CH]3OCC[CH]23)[CH](O)CN(CC(C)C
    )[S](=O)(=O)c4ccc(cc4)[CH](C)O)cc1)OCC    		 diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate
    43437
    YWQ    		 2 C9 H19 N2 O27 P7 InChI=1S/C9H19N2O27P7/c12
    -5-1-2-11(9(15)10-5)8-7(1
    4)6(13)4(32-8)3-31-40(19,
    20)34-42(23,24)36-44(27,2
    8)38-45(29,30)37-43(25,26
    )35-41(21,22)33-39(16,17)
    18/h1-2,4,6-8,13-14H,3H2,
    (H,19,20)(H,21,22)(H,23,2
    4)(H,25,26)(H,27,28)(H,29
    ,30)(H,10,12,15)(H2,16,17
    ,18)/t4-,6+,7+,8-/m0/s1;
    DLYGIJYUJNEFKD-IHBLQFBFSA-N    		 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P]
    (O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)
    O[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O;
    C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O
    P(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O
    )(O)OP(=O)(O)O)O)O; O[C@H]1[C@@H](O)[C@H
    ](O[C@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(
    =O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P]
    (O)(O)=O)N2C=CC(=O)NC2=O; O=P(O)(O)OP(=O
    )(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)
    OP(=O)(O)OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O;
    C1=CN(C(=O)NC1=O)[C@@H]2[C@@H]([C@@H]([
    C@@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(
    =O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O    		 uridine 5'-heptaphosphate
    43438
    YWR    		 3 C18 H16 N2 O11 Ru2 InChI=1S/C15H16N2O2.3CH2O
    3.2Ru/c1-18-14-7-3-12(4-8
    -14)16-11-17-13-5-9-15(19
    -2)10-6-13;3*2-1(3)4;;/h3
    -10H,11H2,1-2H3;3*(H2,2,3
    ,4);;/q-2;;;;2*+4/p-6;
    ZRTJISXBTQGSGU-UHFFFAOYSA-H    		 COc1ccc(cc1)N2CN(c3ccc(OC)cc3)[Ru]45OC(=
    O)O[Ru]2(OC(=O)O4)OC(=O)O5; COc1ccc(cc1)
    N2CN([Ru]345[Ru]2(OC(=O)O3)(OC(=O)O4)OC(
    =O)O5)c6ccc(cc6)OC    		 K2[Ru2(DAniF)(CO3)3]
    43439
    YWS    		 4 C35 H53 N2 O12 P S InChI=1S/C35H53N2O12PS/c1
    -6-24(4)20-37(51(42,43)29
    -15-11-27(12-16-29)25(5)3
    8)21-32(39)31(36-35(40)49
    -33-22-45-34-30(33)17-18-
    44-34)19-26-9-13-28(14-10
    -26)46-23-50(41,47-7-2)48
    -8-3/h9-16,24-25,30-34,38
    -39H,6-8,17-23H2,1-5H3,(H
    ,36,40)/t24-,25-,30-,31-,
    32+,33-,34+/m0/s1;
    IVJFUQHLIVELPH-ZXJRQIRTSA-N    		 CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2C
    O[C@H]3OCC[C@@H]23)[C@H](O)CN(C[C@@H](C)
    CC)[S](=O)(=O)c4ccc(cc4)[C@H](C)O)cc1)OC
    C; CC(O)c1ccc(cc1)S(=O)(=O)N(CC(C)CC)CC(
    O)C(Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1
    COC2OCCC12; CC[C@H](C)CN(C[C@H]([C@H](Cc
    1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)O[C@H]2CO
    [C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)[
    C@H](C)O; CCO[P](=O)(COc1ccc(C[CH](NC(=O
    )O[CH]2CO[CH]3OCC[CH]23)[CH](O)CN(C[CH](
    C)CC)[S](=O)(=O)c4ccc(cc4)[CH](C)O)cc1)O
    CC; CCC(C)CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC
    )OCC)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4cc
    c(cc4)C(C)O    		 diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate
    43440
    YWV    		 1 C14 H14 N2 O2 Ru2 InChI=1S/C13H12N2.CH2O2.2
    Ru/c1-3-7-12(8-4-1)14-11-
    15-13-9-5-2-6-10-13;2-1-3
    ;;/h1-10H,11H2;1H2;;/q2*-
    2;2*+2;
    CVNAOZKWKIHKRL-UHFFFAOYSA-N    		 c1ccc(cc1)N2CN([Ru]3[Ru]2OCO3)c4ccccc4;
    C1O[Ru]N(CN([Ru]O1)c2ccccc2)c3ccccc3    		 [Ru2(DPhF)(Formate)]
    43441
    YWX    		 2 C19 H13 F3 N6 O InChI=1S/C19H13F3N6O/c20-
    19(21,22)15-4-2-1-3-14(15
    )12-5-13-8-27(9-16(13)24-
    7-12)18(29)10-28-11-25-17
    (6-23)26-28/h1-9,11,23H,1
    0H2/b23-6-;
    CZMOUVMERVDBNS-OUBWWKSTSA-N    		 [H]/N=C\c1ncn(n1)CC(=O)n2cc3cc(cnc3c2)c4
    ccccc4C(F)(F)F; c1ccc(c(c1)c2cc3cn(cc3nc
    2)C(=O)Cn4cnc(n4)C=N)C(F)(F)F; FC(F)(F)c
    1ccccc1c2cnc3cn(cc3c2)C(=O)Cn4cnc(C=N)n4
    ; O=C(Cn1cnc(C=N)n1)n1cc2cc(cnc2c1)c1ccc
    cc1C(F)(F)F    		 2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one;
    inhibitor CT1, bound form
    43442
    YWY
    CHEMBL5086429    		 1 C30 H32 F N5 O2 InChI=1S/C30H32FN5O2/c1-1
    8-28(35(4)34-33-18)22-16-
    25-23(15-24(22)31)27-26(1
    4-21(17-32-27)30(2,3)37)3
    6(25)29(19-8-6-5-7-9-19)2
    0-10-12-38-13-11-20/h5-9,
    14-17,20,29,37H,10-13H2,1
    -4H3/t29-/m1/s1;
    AIWLOFZSVQLGOB-GDLZYMKVSA-N    		 Cc1c(n(nn1)C)c2cc3c(cc2F)c4c(n3C(c5ccccc
    5)C6CCOCC6)cc(cn4)C(C)(C)O; Cn1nnc(C)c1c
    2cc3n([CH](C4CCOCC4)c5ccccc5)c6cc(cnc6c3
    cc2F)C(C)(C)O; Cc1c(n(nn1)C)c2cc3c(cc2F)
    c4c(n3[C@H](c5ccccc5)C6CCOCC6)cc(cn4)C(C
    )(C)O; Cc1nnn(C)c1c1cc2n(c3cc(cnc3c2cc1F
    )C(C)(C)O)C(C1CCOCC1)c1ccccc1; Cn1nnc(C)
    c1c2cc3n([C@@H](C4CCOCC4)c5ccccc5)c6cc(c
    nc6c3cc2F)C(C)(C)O    		 2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol
    43443
    YWZ
    ZINC000584905721    		 2 C23 H27 F O8 S InChI=1S/C23H27FO8S/c1-2-
    11-27-12-13-28-14-15-29-1
    6-17-30-18-19-31-22-7-3-2
    0(4-8-22)21-5-9-23(10-6-2
    1)32-33(24,25)26/h1,3-10H
    ,11-19H2;
    LGGNGJGQVBUVOE-UHFFFAOYSA-N    		 O=S(=O)(Oc1ccc(cc1)c2ccc(OCCOCCOCCOCCOCC
    #C)cc2)F; C#CCOCCOCCOCCOCCOc1ccc(cc1)c2c
    cc(cc2)OS(=O)(=O)F; F[S](=O)(=O)Oc1ccc(c
    c1)c2ccc(OCCOCCOCCOCCOCC#C)cc2    		 4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate
    43444
    YX0
    ZINC000058649594    		 3 C12 H19 N O7 InChI=1S/C12H19NO7/c1-5(1
    4)8-3-7(20-13-8)4-18-12-1
    1(17)10(16)9(15)6(2)19-12
    /h3,6,9-17H,4H2,1-2H3/b8-
    5+/t6-,9+,10+,11-,12+/m0/
    s1;
    DQRDRRBASDQFKR-AWJQDWPASA-N    		 C[C@@H]1O[C@@H](OCC2=C\C(NO2)=C(C)/O)[C@
    @H](O)[C@H](O)[C@@H]1O; CC1C(C(C(C(O1)OC
    C2=CC(=C(C)O)NO2)O)O)O; O(CC=1ONC(=C(\O)
    C)\C=1)C2OC(C(O)C(O)C2O)C; C[CH]1O[CH](O
    CC2=CC(NO2)=C(C)O)[CH](O)[CH](O)[CH]1O;
    C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OCC2
    =C/C(=C(/C)\O)/NO2)O)O)O    		 [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl alpha-L-fucopyranoside;
    [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl 6-deoxy-alpha-L-galactopyranoside;
    [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl alpha-L-fucoside;
    [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl L-fucoside;
    [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl fucoside
    43445
    YX1
    ZINC000058649729    		 2 C8 H17 N3 O7 InChI=1S/C8H17N3O7/c1-11(
    10-17)8(16)9-4-6(14)5(13)
    3(2-12)18-7(4)15/h3-7,10,
    12-15,17H,2H2,1H3,(H,9,16
    )/t3-,4-,5-,6-,7-/m1/s1;
    LUNQAAUVSFIVKD-NYMZXIIRSA-N    		 CN(NO)C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@
    H](O)[C@@H]1O; O=C(NC1C(O)C(O)C(OC1O)CO)
    N(NO)C; CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@
    H](O[C@H]1O)CO)O)O)NO; CN(C(=O)NC1C(C(C(
    OC1O)CO)O)O)NO; CN(NO)C(=O)N[CH]1[CH](O)
    O[CH](CO)[CH](O)[CH]1O    		 2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-beta-D-glucopyranose;
    2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-beta-D-glucose;
    2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-D-glucose;
    2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-glucose
    43446
    YX2
    ZINC000000380718    		 2 C12 H12 N2 O3 InChI=1S/C12H12N2O3/c1-2-
    9(15)14-10-7-5-3-4-6-8(7)
    17-11(10)12(13)16/h3-6H,2
    H2,1H3,(H2,13,16)(H,14,15
    );
    HGKMUPQEYVFOFN-UHFFFAOYSA-N    		 CCC(=O)Nc1c2ccccc2oc1C(=O)N; CCC(=O)Nc1c
    (oc2ccccc12)C(N)=O; CCC(=O)Nc1c2ccccc2oc
    1C(N)=O    		 3-propanamido-1-benzofuran-2-carboxamide
    43447
    YX4
    CHEMBL5027930    		 3 C29 H30 F2 N6 O2 InChI=1S/C29H30F2N6O2/c1-
    16-26(36(4)35-34-16)18-14
    -22-24(33-15-18)19-7-8-20
    (29(2,3)38)23(31)28(19)37
    (22)27(17-9-12-39-13-10-1
    7)25-21(30)6-5-11-32-25/h
    5-8,11,14-15,17,27,38H,9-
    10,12-13H2,1-4H3/t27-/m0/
    s1;
    GJGSUFHIMBFZFP-MHZLTWQESA-N    		 Cc1c(n(nn1)C)c2cc3c(c4ccc(c(c4n3C(c5c(cc
    cn5)F)C6CCOCC6)F)C(C)(C)O)nc2; Cc1c(n(nn
    1)C)c2cc3c(c4ccc(c(c4n3[C@H](c5c(cccn5)F
    )C6CCOCC6)F)C(C)(C)O)nc2; Cn1nnc(C)c1c2c
    nc3c(c2)n([C@@H](C4CCOCC4)c5ncccc5F)c6c(
    F)c(ccc36)C(C)(C)O; Cn1nnc(C)c1c2cnc3c(c
    2)n([CH](C4CCOCC4)c5ncccc5F)c6c(F)c(ccc3
    6)C(C)(C)O; CC(C)(O)c1ccc2c(n(c3cc(cnc32
    )c2c(C)nnn2C)C(C2CCOCC2)c2ncccc2F)c1F    		 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
    43448
    YX5    		 1 C19 H22 N6 O3 S InChI=1S/C19H22N6O3S/c1-2
    -29(27,28)23-16-5-3-15(4-
    6-16)13-19(26)25-11-9-24(
    10-12-25)18-8-7-17(14-20)
    21-22-18/h3-8,23H,2,9-13H
    2,1H3;
    CQEJWUNDLXSYOU-UHFFFAOYSA-N    		 CC[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3cc
    c(nn3)C#N)cc1; O=C(Cc1ccc(NS(=O)(=O)CC)c
    c1)N1CCN(CC1)c1ccc(C#N)nn1; CCS(=O)(=O)N
    c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N    		 N-(4-{2-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)ethanesulfonamide
    43449
    YX6    		 5 C9 H11 N3 O2 S InChI=1S/C9H11N3O2S/c13-8
    -2-1-6(3-10-8)12-9(14)7-4
    -15-5-11-7/h4-6H,1-3H2,(H
    ,10,13)(H,12,14)/t6-/m1/s
    1;
    MTDCJLXPYPQTPX-ZCFIWIBFSA-N    		 c1c(ncs1)C(=O)NC2CCC(=O)NC2; c1c(ncs1)C(
    =O)N[C@@H]2CCC(=O)NC2; O=C1CC[CH](CN1)NC
    (=O)c2cscn2; O=C(NC1CCC(=O)NC1)c1cscn1;
    O=C1CC[C@H](CN1)NC(=O)c2cscn2    		 N-[(3R)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide
    43450
    YX7    		 1 C9 H19 B N2 O4 InChI=1S/C9H19BN2O4/c1-2-
    3-4-5-9(14)12-7(10(15)16)
    6-8(11)13/h7,15-16H,2-6H2
    ,1H3,(H2,11,13)(H,12,14)/
    t7-/m1/s1;
    JFQHYAGISMLDGO-SSDOTTSWSA-N    		 CCCCCC(=O)N[CH](CC(N)=O)B(O)O; O=C(NC(CC
    (N)=O)B(O)O)CCCCC; CCCCCC(=O)N[C@H](CC(N
    )=O)B(O)O; B(C(CC(=O)N)NC(=O)CCCCC)(O)O;
    B([C@@H](CC(=O)N)NC(=O)CCCCC)(O)O    		 [(1S)-3-amino-1-(hexanoylamino)-3-oxopropyl]boronic acid
    43451
    YX9    		 1 C21 H29 F2 N5 O2 InChI=1S/C21H29F2N5O2/c22
    -21(23,16-8-4-3-5-9-16)18
    (29)13-11-17-12-14-20(30)
    28(17)15-7-2-1-6-10-19-24
    -26-27-25-19/h3-5,8-9,17-
    18,29H,1-2,6-7,10-15H2,(H
    ,24,25,26,27)/t17-,18+/m0
    /s1;
    ZFXWQALCLYEUAK-ZWKOTPCHSA-N    		 c1ccc(cc1)C([C@@H](CC[C@H]2CCC(=O)N2CCCC
    CCc3[nH]nnn3)O)(F)F; FC(F)(c1ccccc1)C(O)
    CCC1CCC(=O)N1CCCCCCc1nnn[NH]1; c1ccc(cc1
    )C(C(CCC2CCC(=O)N2CCCCCCc3[nH]nnn3)O)(F)
    F; O[C@H](CC[C@H]1CCC(=O)N1CCCCCCc2[nH]n
    nn2)C(F)(F)c3ccccc3; O[CH](CC[CH]1CCC(=O
    )N1CCCCCCc2[nH]nnn2)C(F)(F)c3ccccc3    		 (5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
    43452
    YXA    		 3 C15 H12 Br N O3 InChI=1S/C15H12BrNO3/c1-9
    -13(15(18)19)7-12(20-9)8-
    17-5-4-10-2-3-11(16)6-14(
    10)17/h2-7H,8H2,1H3,(H,18
    ,19);
    XCOVJISMCVGULK-UHFFFAOYSA-N    		 OC(=O)c1cc(Cn2ccc3ccc(Br)cc32)oc1C; Cc1o
    c(Cn2ccc3ccc(Br)cc23)cc1C(O)=O; Cc1c(cc(
    o1)Cn2ccc3c2cc(cc3)Br)C(=O)O    		 5-[(6-bromo-1H-indol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
    43453
    YXB
    ZINC000015423548    		 4 C11 H14 N2 InChI=1S/C11H14N2/c1-2-12
    -8-9-4-3-5-11-10(9)6-7-13
    -11/h3-7,12-13H,2,8H2,1H3;
    HIBJZFFYONQAOO-UHFFFAOYSA-N    		 CCNCc1cccc2c1cc[nH]2; CCNCc1cccc2[NH]ccc
    12; CCNCc1cccc2[nH]ccc12    		 N-[(1H-indol-4-yl)methyl]ethanamine
    43454
    YXD    		 1 C23 H25 F3 N6 O2 InChI=1S/C23H25F3N6O2/c1-
    22(2,34)15-7-8-32(13-15)1
    6-9-19(20(27-11-16)23(24,
    25)26)30-21(33)18-6-4-5-1
    7(29-18)14-10-28-31(3)12-
    14/h4-6,9-12,15,34H,7-8,1
    3H2,1-3H3,(H,30,33)/t15-/
    m0/s1;
    VNRCXZCFCYFZQN-HNNXBMFYSA-N    		 Cn1cc(cn1)c2cccc(n2)C(=O)Nc3cc(cnc3C(F)(
    F)F)N4CC[CH](C4)C(C)(C)O; CC(C)([C@H]1CC
    N(C1)c2cc(c(nc2)C(F)(F)F)NC(=O)c3cccc(n3
    )c4cnn(c4)C)O; Cn1cc(cn1)c2cccc(n2)C(=O)
    Nc3cc(cnc3C(F)(F)F)N4CC[C@@H](C4)C(C)(C)
    O; Cn1cc(cn1)c1nc(ccc1)C(=O)Nc1cc(cnc1C(
    F)(F)F)N1CCC(C1)C(C)(C)O; CC(C)(C1CCN(C1
    )c2cc(c(nc2)C(F)(F)F)NC(=O)c3cccc(n3)c4c
    nn(c4)C)O    		 N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide
    43455
    YXF    		 2 C12 H15 N3 InChI=1S/C12H15N3/c1-3-11
    -8-9(2)15(14-11)12-6-4-10
    (13)5-7-12/h4-8H,3,13H2,1
    -2H3;
    IFKTZSUEBRONFH-UHFFFAOYSA-N    		 CCc1cc(n(n1)c2ccc(cc2)N)C; CCc1cc(C)n(n1
    )c2ccc(N)cc2; Nc1ccc(cc1)n1nc(cc1C)CC    		 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
    43456
    YXG
    CHEMBL4112929
    DB16233    		 1 C28 H23 Cl2 F2 N9 O2 InChI=1S/C28H23Cl2F2N9O2/
    c1-15-3-2-4-23(20-9-16(7-
    8-33-20)26-21(36-27(15)43
    )12-35-41(26)28(31)32)39-
    14-34-19(11-25(39)42)18-1
    0-17(29)5-6-22(18)40-13-2
    4(30)37-38-40/h5-15,23,28
    H,2-4H2,1H3,(H,36,43)/t15
    -,23+/m1/s1;
    FSWFYCYPTDLKON-CMJOXMDJSA-N    		 C[C@@H]1CCC[C@H](N2C=NC(=CC2=O)c3cc(Cl)c
    cc3n4cc(Cl)nn4)c5cc(ccn5)c6n(ncc6NC1=O)C
    (F)F; CC1CCCC(c2cc(ccn2)-c3c(cnn3C(F)F)N
    C1=O)N4C=NC(=CC4=O)c5cc(ccc5n6cc(nn6)Cl)
    Cl; C[C@@H]1CCC[C@@H](c2cc(ccn2)-c3c(cnn
    3C(F)F)NC1=O)N4C=NC(=CC4=O)c5cc(ccc5n6cc
    (nn6)Cl)Cl; Clc1cn(nn1)c1ccc(Cl)cc1C=1N=
    CN(C(=O)C=1)C1CCCC(C)C(=O)Nc2cnn(C(F)F)c
    2c2cc1ncc2; C[CH]1CCC[CH](N2C=NC(=CC2=O)
    c3cc(Cl)ccc3n4cc(Cl)nn4)c5cc(ccn5)c6n(nc
    c6NC1=O)C(F)F    		 Milvexian;
    BMS-986177;
    (6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6-oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11-(metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one
    43457
    YXH
    CHEMBL303714
    ZINC000000119677    		 2 C8 H9 N3 InChI=1S/C8H9N3/c9-5-8-10
    -6-3-1-2-4-7(6)11-8/h1-4H
    ,5,9H2,(H,10,11);
    UCOSRTUSVXHIMK-UHFFFAOYSA-N    		 c1ccc2c(c1)[nH]c(n2)CN; NCc1[nH]c2ccccc2
    n1; NCc1nc2ccccc2[NH]1    		 1-(1H-benzimidazol-2-yl)methanamine
    43458
    YXJ    		 2 C21 H28 N6 O InChI=1S/C21H28N6O/c22-20
    (28)19-21(26-18(14-24-19)
    27-12-2-1-3-13-27)25-17-6
    -4-15(5-7-17)16-8-10-23-1
    1-9-16/h4-7,14,16,23H,1-3
    ,8-13H2,(H2,22,28)(H,25,2
    6);
    VGSQWWPMYSJONU-UHFFFAOYSA-N    		 c1cc(ccc1C2CCNCC2)Nc3c(ncc(n3)N4CCCCC4)C
    (=O)N; NC(=O)c1ncc(nc1Nc1ccc(cc1)C1CCNCC
    1)N1CCCCC1; NC(=O)c1ncc(nc1Nc2ccc(cc2)C3
    CCNCC3)N4CCCCC4    		 5-(piperidin-1-yl)-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide
    43459
    YXK
    ZINC000057218564    		 4 C7 H6 F3 N3 InChI=1S/C7H6F3N3/c8-7(9,
    10)5-13-4-3-12-6(13)1-2-1
    1/h3-4H,1,5H2;
    WWHCIFNAXSSZJE-UHFFFAOYSA-N    		 FC(F)(F)Cn1ccnc1CC#N; c1cn(c(n1)CC#N)CC(
    F)(F)F    		 [1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]acetonitrile
    43460
    YXM    		 0 C32 H35 N2 O5 P InChI=1S/C32H35N2O5P/c35-
    24-30(32(37)25-19-21-26(2
    2-20-25)34(38)39)33-31(36
    )18-10-11-23-40(27-12-4-1
    -5-13-27,28-14-6-2-7-15-2
    8)29-16-8-3-9-17-29/h1-9,
    12-17,19-22,30,32,35,37,4
    0H,10-11,18,23-24H2,(H,33
    ,36)/t30-,32-/m1/s1;
    QTBIPHCDEMVXOU-XLJNKUFUSA-N    		 OC[CH](NC(=O)CCCC[PH](c1ccccc1)(c2ccccc2
    )c3ccccc3)[CH](O)c4ccc(cc4)[N+]([O-])=O;
    c1ccc(cc1)P(CCCCC(=O)N[C@H](CO)[C@@H](c
    2ccc(cc2)[N+](=O)[O-])O)(c3ccccc3)c4cccc
    c4; [O-][N+](=O)c1ccc(cc1)C(O)C(CO)NC(=O
    )CCCCP(c1ccccc1)(c1ccccc1)c1ccccc1; c1cc
    c(cc1)P(CCCCC(=O)NC(CO)C(c2ccc(cc2)[N+](
    =O)[O-])O)(c3ccccc3)c4ccccc4; OC[C@@H](N
    C(=O)CCCC[PH](c1ccccc1)(c2ccccc2)c3ccccc
    3)[C@H](O)c4ccc(cc4)[N+]([O-])=O    		 N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-(triphenyl-lambda~5~-phosphanyl)pentanamide
    43461
    YXN
    ZINC000039100725    		 2 C12 H15 N3 InChI=1S/C12H15N3/c1-3-11
    -8-9(2)14-15(11)12-6-4-10
    (13)5-7-12/h4-8H,3,13H2,1
    -2H3;
    LAVBGRFHIWCGIQ-UHFFFAOYSA-N    		 CCc1cc(nn1c2ccc(cc2)N)C; Nc1ccc(cc1)n1nc
    (C)cc1CC; CCc1cc(C)nn1c2ccc(N)cc2    		 4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline
    43462
    YXO
    ZINC000223661628    		 1 C9 H8 F2 N2 InChI=1S/C9H8F2N2/c10-9(1
    1)13-4-3-6-5-7(12)1-2-8(6
    )13/h1-5,9H,12H2;
    MTRDMFDHRBOAGV-UHFFFAOYSA-N    		 FC(F)n1ccc2cc(N)ccc21; Nc1ccc2n(ccc2c1)C
    (F)F; c1cc2c(ccn2C(F)F)cc1N    		 1-(difluoromethyl)-1H-indol-5-amine
    43463
    YXP
    CHEMBL2263549
    ZINC000012564378    		 6 C13 H11 N O5 S InChI=1S/C13H11NO5S/c1-19
    -9-4-2-8(3-5-9)6-10-12(17
    )14(7-11(15)16)13(18)20-1
    0/h2-6H,7H2,1H3,(H,15,16)
    /b10-6-;
    VMHLNIJHJPIPKG-POHAHGRESA-N    		 COc1ccc(cc1)C=C2C(=O)N(C(=O)S2)CC(=O)O;
    COc1ccc(cc1)/C=C\2/C(=O)N(C(=O)S2)CC(=O)
    O; COc1ccc(cc1)C=C2SC(=O)N(CC(O)=O)C2=O;
    COc1ccc(cc1)/C=C/2SC(=O)N(CC(O)=O)C/2=O
    ; OC(=O)CN1C(=O)C(=C/c2ccc(OC)cc2)/SC1=O    		 {(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetic acid
    43464
    YXR    		 7 C24 H40 N7 O20 P3 S2 InChI=1S/C24H40N7O20P3S2/
    c1-12(56(44,45)46)23(36)5
    5-7-6-26-14(32)4-5-27-21(
    35)18(34)24(2,3)9-48-54(4
    2,43)51-53(40,41)47-8-13-
    17(50-52(37,38)39)16(33)2
    2(49-13)31-11-30-15-19(25
    )28-10-29-20(15)31/h10-13
    ,16-18,22,33-34H,4-9H2,1-
    3H3,(H,26,32)(H,27,35)(H,
    40,41)(H,42,43)(H2,25,28,
    29)(H2,37,38,39)(H,44,45,
    46)/t12-,13-,16-,17-,18+,
    22-/m1/s1;
    GJGCZNMXHKQRSE-AGCMQPJKSA-N    		 CC(C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O
    )(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N
    )O)OP(=O)(O)O)O)S(=O)(=O)O; OP(OC1C(OC(C
    1O)n2cnc3c2ncnc3N)COP(OP(OCC(C)(C)C(O)C(
    =O)NCCC(=O)NCCSC(=O)C(C)S(O)(=O)=O)(O)=O
    )(O)=O)(O)=O; C[C@H](C(=O)SCCNC(=O)CCNC(
    =O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C
    @@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3
    N)O)OP(=O)(O)O)O)S(=O)(=O)O; C[C@H](C(=O
    )SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O
    )(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[
    C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[S](
    O)(=O)=O; C[CH](C(=O)SCCNC(=O)CCNC(=O)[C
    H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH
    ]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c
    (N)ncnc23)[S](O)(=O)=O    		 (2R)-sulfonatepropionyl-CoA;
    (2~{R})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]me thoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfany l]-1-oxidanylidene-propane-2-sulfonic acid
    43465
    YXS    		 7 C24 H40 N7 O20 P3 S2 InChI=1S/C24H40N7O20P3S2/
    c1-12(56(44,45)46)23(36)5
    5-7-6-26-14(32)4-5-27-21(
    35)18(34)24(2,3)9-48-54(4
    2,43)51-53(40,41)47-8-13-
    17(50-52(37,38)39)16(33)2
    2(49-13)31-11-30-15-19(25
    )28-10-29-20(15)31/h10-13
    ,16-18,22,33-34H,4-9H2,1-
    3H3,(H,26,32)(H,27,35)(H,
    40,41)(H,42,43)(H2,25,28,
    29)(H2,37,38,39)(H,44,45,
    46)/t12-,13+,16+,17+,18-,
    22+/m0/s1;
    GJGCZNMXHKQRSE-IBNUZSNCSA-N    		 CC(C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O
    )(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N
    )O)OP(=O)(O)O)O)S(=O)(=O)O; C[C@@H](C(=O
    )SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O
    )(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[
    C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[S](
    O)(=O)=O; O=P(OC1C(OC(C1O)n2cnc3c2ncnc3N
    )COP(OP(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(
    =O)C(S(O)(=O)=O)C)(O)=O)(O)=O)(O)O; C[C@
    @H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)
    COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H](
    [C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)
    S(=O)(=O)O; C[CH](C(=O)SCCNC(=O)CCNC(=O)
    [CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[
    CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc
    3c(N)ncnc23)[S](O)(=O)=O    		 (2S)-sulfonatepropionyl-CoA;
    (2~{S})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-1-oxidanylidene-propane-2-sulfonic acid
    43466
    YXT
    CHEMBL2364626
    DB11787
    ZINC000034630490    		 1 C24 H29 F N6 InChI=1S/C24H29FN6/c1-23(
    2,3)13-31-20-17(28-22(31)
    26)12-11-16(27-20)19-18(1
    4-7-9-15(25)10-8-14)29-21
    (30-19)24(4,5)6/h7-12H,13
    H2,1-6H3,(H2,26,28)(H,29,
    30);
    XPPBBJCBDOEXDN-UHFFFAOYSA-N    		 CC(C)(C)Cn1c2c(ccc(n2)c3c(nc([nH]3)C(C)(
    C)C)c4ccc(cc4)F)nc1N; Fc1ccc(cc1)c1nc([N
    H]c1c1ccc2nc(N)n(CC(C)(C)C)c2n1)C(C)(C)C
    ; CC(C)(C)Cn1c(N)nc2ccc(nc12)c3[nH]c(nc3
    c4ccc(F)cc4)C(C)(C)C    		 ralimetinib;
    (5P)-5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine
    43467
    YXU
    ZINC000008700518    		 3 C8 H8 N2 O InChI=1S/C8H8N2O/c1-11-8-
    3-2-6-7(10-8)4-5-9-6/h2-5
    ,9H,1H3;
    WTIFEVSWZUSXQL-UHFFFAOYSA-N    		 COc1ccc2c(n1)cc[nH]2; COc1ccc2[nH]ccc2n1
    ; COc1ccc2[NH]ccc2n1    		 5-methoxy-1H-pyrrolo[3,2-b]pyridine
    43468
    YXW    		 3 C21 H23 F2 N O4 InChI=1S/C21H23F2NO4/c22-
    16-3-1-2-4-19(16)28-12-14
    -7-9-21(27,10-8-14)13-24-
    20(26)15-5-6-18(25)17(23)
    11-15/h1-6,11,14,25,27H,7
    -10,12-13H2,(H,24,26)/t14
    -,21-;
    GPSLYTIDVZDODP-HNSKJHPRSA-N    		 Oc1ccc(cc1F)C(=O)NC[C]2(O)CC[CH](CC2)COc
    3ccccc3F; c1ccc(c(c1)OCC2CCC(CC2)(CNC(=O
    )c3ccc(c(c3)F)O)O)F; Oc1ccc(cc1F)C(=O)NC
    [C@@]2(O)CC[C@H](CC2)COc3ccccc3F; OC1(CN
    C(=O)c2ccc(O)c(F)c2)CCC(CC1)COc1ccccc1F    		 3-fluoro-N-({(1r,4r)-4-[(2-fluorophenoxy)methyl]-1-hydroxycyclohexyl}methyl)-4-hydroxybenzamide
    43469
    YXX    		 1 C19 H22 Cl N4 O2 Ru InChI=1S/C19H22N4O2.ClH.R
    u/c24-18-10-11-19(25)23(1
    8)15-7-1-6-14-22(16-8-2-4
    -12-20-16)17-9-3-5-13-21-
    17;;/h2-5,8-9,12-13H,1,6-
    7,10-11,14-15H2;1H;/q;;+1
    /p-1;
    LYRJXCXFYIQAEL-UHFFFAOYSA-M    		 O=C1N(C(=O)CC1)CCCCCN3c2n(cccc2)[Ru](Cl)
    n4c3cccc4; C1CC(=O)N(C1=O)CCCCCN2C3=[N](
    C=CC=C3)[Ru]([N]4=CC=CC=C42)Cl; Cl[Ru]|1
    |n2ccccc2N(CCCCCN3C(=O)CCC3=O)c4ccccn|14    		 chloro(1-{5-[di(pyridin-2-yl-kappaN)amino]pentyl}pyrrolidine-2,5-dione)ruthenium
    43470
    YXY
    ZINC000040186597    		 1 C7 H11 F2 N O InChI=1S/C7H11F2NO/c8-7(9
    )3-1-5(2-4-7)6(10)11/h5H,
    1-4H2,(H2,10,11);
    JKPXYSGFTYLPTJ-UHFFFAOYSA-N    		 NC(=O)C1CCC(F)(F)CC1; C1CC(CCC1C(=O)N)(F
    )F; FC1(F)CCC(CC1)C(N)=O    		 4,4-difluorocyclohexane-1-carboxamide
    43471
    YXZ    		 1 C15 H20 Cl N4 Ru InChI=1S/C15H20N4.ClH.Ru/
    c16-10-4-1-7-13-19(14-8-2
    -5-11-17-14)15-9-3-6-12-1
    8-15;;/h2-3,5-6,8-9,11-12
    H,1,4,7,10,13,16H2;1H;/q;
    ;+1/p-1;
    IIQHAXSUPAXJMA-UHFFFAOYSA-M    		 C1=CC=[N]2C(=C1)N(C3=[N]([Ru]2Cl)C=CC=C3
    )CCCCCN; NCCCCCN1c2ccccn2|[Ru](Cl)|n3ccc
    cc13; Cl[Ru]3n1ccccc1N(c2n3cccc2)CCCCCN    		 chloro[N,N-di(pyridin-2-yl-kappaN)pentane-1,5-diamine]ruthenium
    43472
    YY1
    CHEMBL1935505
    ZINC000005764944    		 1 C3 H5 N3 S InChI=1S/C3H5N3S/c1-2-4-3
    (7)6-5-2/h1H3,(H2,4,5,6,7
    );
    OUZCWDMJTKYHCA-UHFFFAOYSA-N    		 Cc1[nH]c(S)nn1; Sc1nnc(n1)C; Cc1[nH]c(nn
    1)S    		 5-methyl-4H-1,2,4-triazole-3-thiol
    43473
    YY2    		 1 C14 H21 Cl N2 O3 InChI=1S/C14H21ClN2O3/c1-
    14(2,3)17-12(18)8-20-13-1
    0(15)5-9(7-16)6-11(13)19-
    4/h5-6H,7-8,16H2,1-4H3,(H
    ,17,18);
    HEOFBSUCMHLHRB-UHFFFAOYSA-N    		 COc1cc(CN)cc(Cl)c1OCC(=O)NC(C)(C)C; CC(C
    )(C)NC(=O)COc1c(cc(cc1Cl)CN)OC; Clc1cc(c
    c(OC)c1OCC(=O)NC(C)(C)C)CN    		 2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-tert-butylacetamide
    43474
    YY3
    CHEMBL3353410
    DB09330
    ZINC000098023177    		 20 C28 H33 N7 O2 InChI=1S/C28H33N7O2/c1-7-
    27(36)30-22-16-23(26(37-6
    )17-25(22)34(4)15-14-33(2
    )3)32-28-29-13-12-21(31-2
    8)20-18-35(5)24-11-9-8-10
    -19(20)24/h7-13,16-18H,1,
    14-15H2,2-6H3,(H,30,36)(H
    ,29,31,32);
    DUYJMQONPNNFPI-UHFFFAOYSA-N    		 Cn1cc(c2c1cccc2)c3ccnc(n3)Nc4cc(c(cc4OC)
    N(C)CCN(C)C)NC(=O)C=C; CN(CCN(c1cc(c(cc1
    NC(\C=C)=O)Nc2nc(ccn2)c3cn(c4c3cccc4)C)O
    C)C)C; COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc
    1Nc2nccc(n2)c3cn(C)c4ccccc34    		 N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide;
    Osimertinib;
    AZD 9291
    43475
    YY4    		 2 C30 H33 Cl2 N7 O4 InChI=1S/C30H33Cl2N7O4/c1
    -36(2)13-8-11-24(40)37-14
    -12-21(18-37)39-28-19(16-
    33-29(35-28)34-20-9-6-5-7
    -10-20)17-38(30(39)41)27-
    25(31)22(42-3)15-23(43-4)
    26(27)32/h5-11,15-16,21H,
    12-14,17-18H2,1-4H3,(H,33
    ,34,35)/b11-8+/t21-/m0/s1;
    PBXZRBBBLQGCRI-MAIVGLDJSA-N    		 CN(C)CC=CC(=O)N1CCC(C1)N2c3c(cnc(n3)Nc4c
    cccc4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl; CN
    (C)C/C=C/C(=O)N1CC[C@@H](C1)N2c3c(cnc(n3
    )Nc4ccccc4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)C
    l; COc1c(Cl)c(c(c(c1)OC)Cl)N2C(N(c4c(C2)
    cnc(Nc3ccccc3)n4)C5CCN(C5)C([C@H]=CCN(C)
    C)=O)=O; COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cc
    ccc4)nc3N([CH]5CCN(C5)C(=O)C=CCN(C)C)C2=
    O)c1Cl; COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc
    cc4)nc3N([C@H]5CCN(C5)C(=O)/C=C/CN(C)C)C
    2=O)c1Cl    		 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
    43476
    YY5    		 2 C27 H35 Cl2 N7 O4 InChI=1S/C27H35Cl2N7O4/c1
    -16(2)31-26-30-13-17-14-3
    5(24-22(28)19(39-5)12-20(
    40-6)23(24)29)27(38)36(25
    (17)32-26)18-9-11-34(15-1
    8)21(37)8-7-10-33(3)4/h7-
    8,12-13,16,18H,9-11,14-15
    H2,1-6H3,(H,30,31,32)/b8-
    7+/t18-/m0/s1;
    YDGYWUOFQSHNPV-DVBCCOPCSA-N    		 COc1cc(OC)c(Cl)c(N2Cc3cnc(NC(C)C)nc3N([C
    @H]4CCN(C4)C(=O)/C=C/CN(C)C)C2=O)c1Cl; C
    C(C)Nc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3C
    l)OC)OC)Cl)C4CCN(C4)C(=O)C=CCN(C)C; COc1
    cc(OC)c(Cl)c(c1Cl)N2C(N(c3c(C2)cnc(NC(C)
    C)n3)C4CCN(C4)C([C@H]=CCN(C)C)=O)=O; CC(
    C)Nc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)
    OC)OC)Cl)[C@H]4CCN(C4)C(=O)/C=C/CN(C)C;
    COc1cc(OC)c(Cl)c(N2Cc3cnc(NC(C)C)nc3N([C
    H]4CCN(C4)C(=O)C=CCN(C)C)C2=O)c1Cl    		 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-[(propan-2-yl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
    43477
    YY6    		 2 C30 H39 Cl2 N7 O4 InChI=1S/C30H39Cl2N7O4/c1
    -36(2)13-8-11-24(40)37-14
    -12-21(18-37)39-28-19(16-
    33-29(35-28)34-20-9-6-5-7
    -10-20)17-38(30(39)41)27-
    25(31)22(42-3)15-23(43-4)
    26(27)32/h8,11,15-16,20-2
    1H,5-7,9-10,12-14,17-18H2
    ,1-4H3,(H,33,34,35)/b11-8
    +/t21-/m0/s1;
    DAHHYLCBKDFNAT-MAIVGLDJSA-N    		 COc1cc(OC)c(Cl)c(c1Cl)N4Cc3cnc(NC2CCCCC2
    )nc3N(C4=O)C5CCN(C5)C([C@H]=CCN(C)C)=O;
    CN(C)CC=CC(=O)N1CCC(C1)N2c3c(cnc(n3)NC4C
    CCCC4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl; CO
    c1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCCCC4)nc3N([
    C@H]5CCN(C5)C(=O)/C=C/CN(C)C)C2=O)c1Cl;
    CN(C)C/C=C/C(=O)N1CC[C@@H](C1)N2c3c(cnc(
    n3)NC4CCCCC4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC
    )Cl; COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCCCC4
    )nc3N([CH]5CCN(C5)C(=O)C=CCN(C)C)C2=O)c1
    Cl    		 7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
    43478
    YY7
    CHEMBL4061908    		 2 C25 H31 Cl2 N7 O4 InChI=1S/C25H31Cl2N7O4/c1
    -28-24-29-12-15-13-33(22-
    20(26)17(37-4)11-18(38-5)
    21(22)27)25(36)34(23(15)3
    0-24)16-8-10-32(14-16)19(
    35)7-6-9-31(2)3/h6-7,11-1
    2,16H,8-10,13-14H2,1-5H3,
    (H,28,29,30)/b7-6+/t16-/m
    0/s1;
    QMKPEUWZSPDYPV-MOEXGYKKSA-N    		 CNc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)O
    C)OC)Cl)[C@H]4CCN(C4)C(=O)/C=C/CN(C)C; C
    Nc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)OC
    )OC)Cl)C4CCN(C4)C(=O)C=CCN(C)C; CNc1ncc2
    CN(C(=O)N([C@H]3CCN(C3)C(=O)/C=C/CN(C)C)
    c2n1)c4c(Cl)c(OC)cc(OC)c4Cl; CNc1ncc2CN(
    C(=O)N([CH]3CCN(C3)C(=O)C=CCN(C)C)c2n1)c
    4c(Cl)c(OC)cc(OC)c4Cl; COc1c(Cl)c(c(c(c1
    )OC)Cl)N2C(N(c3c(C2)cnc(NC)n3)C4CCN(C4)C
    ([C@H]=CCN(C)C)=O)=O    		 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(methylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
    43479
    YY9    		 2 C31 H35 Cl2 N7 O4 InChI=1S/C31H35Cl2N7O4/c1
    -37(2)14-8-11-25(41)38-15
    -12-22(13-16-38)40-29-20(
    18-34-30(36-29)35-21-9-6-
    5-7-10-21)19-39(31(40)42)
    28-26(32)23(43-3)17-24(44
    -4)27(28)33/h5-11,17-18,2
    2H,12-16,19H2,1-4H3,(H,34
    ,35,36);
    YHIGPAIFBVOPKV-UHFFFAOYSA-N    		 CN(C)C/C=C/C(=O)N1CCC(CC1)N2c3c(cnc(n3)N
    c4ccccc4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl;
    COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3
    N(C5CCN(CC5)C(=O)C=CCN(C)C)C2=O)c1Cl; CN
    (C)CC=CC(=O)N1CCC(CC1)N2c3c(cnc(n3)Nc4cc
    ccc4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl; COc
    1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N(C5
    CCN(CC5)C(=O)\C=C/CN(C)C)C2=O)c1Cl; COc1
    c(c(c(c(c1)OC)Cl)N2C(N(c4c(C2)cnc(Nc3ccc
    cc3)n4)C5CCN(CC5)C(=O)C=[C@H]CN(C)C)=O)C
    l    		 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{1-[4-(dimethylamino)but-2-enoyl]piperidin-4-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
    43480
    YYA
    ZINC000064746711    		 0 C11 H19 N O3 InChI=1S/C11H19NO3/c1-4-5
    -6-7-8(2)10(13)9(12-3)11(
    14)15/h4-6,8-10,12-13H,1,
    7H2,2-3H3,(H,14,15)/b6-5-
    /t8-,9+,10-/m1/s1;
    NEXZFPQXALQHRJ-YVAZZEHLSA-N    		 CN[C@@H]([C@H](O)[C@H](C)C\C=C/C=C)C(O)=
    O; O=C(O)C(NC)C(O)C(C\C=C/C=C)C; CC(CC=C
    C=C)C(C(C(=O)O)NC)O; C[C@H](C/C=C\C=C)[C
    @H]([C@@H](C(=O)O)NC)O; CN[CH]([CH](O)[C
    H](C)CC=CC=C)C(O)=O    		 2,4,5-trideoxy-2-(methylamino)-4-[(2Z)-penta-2,4-dien-1-yl]-L-xylonic acid
    43481
    YYB    		 1 C7 H14 O11 S2 InChI=1S/C7H14O11S2/c1-15
    -7-5(18-20(12,13)14)2-16-
    4(6(7)8)3-17-19(9,10)11/h
    4-8H,2-3H2,1H3,(H,9,10,11
    )(H,12,13,14)/t4-,5+,6-,7
    -/m1/s1;
    DOMPCHKEFBEVFB-XZBKPIIZSA-N    		 CO[C@@H]1[C@H](CO[C@@H]([C@H]1O)COS(=O)(
    =O)O)OS(=O)(=O)O; COC1C(COC(C1O)COS(=O)(
    =O)O)OS(=O)(=O)O; O=S(=O)(O)OCC1OCC(OS(=
    O)(=O)O)C(OC)C1O; CO[C@H]1[C@H](O)[C@@H]
    (CO[S](O)(=O)=O)OC[C@@H]1O[S](O)(=O)=O;
    CO[CH]1[CH](O)[CH](CO[S](O)(=O)=O)OC[CH]
    1O[S](O)(=O)=O    		 1,5-anhydro-3-O-methyl-2,6-di-O-sulfo-D-glucitol
    43482
    YYC
    CHEMBL1611405    		 8 C22 H21 N O6 S2 InChI=1S/C22H21NO6S2/c1-1
    4-4-10-19(11-5-14)30(26,2
    7)20-12-15(2)13-21(16(20)
    3)31(28,29)23-18-8-6-17(7
    -9-18)22(24)25/h4-13,23H,
    1-3H3,(H,24,25);
    VUONIWZYCHRGQL-UHFFFAOYSA-N    		 Cc1c(cc(C)cc1S(=O)(=O)Nc1ccc(cc1)C(=O)O)
    S(=O)(=O)c1ccc(C)cc1; Cc1ccc(cc1)S(=O)(=
    O)c2cc(cc(c2C)S(=O)(=O)Nc3ccc(cc3)C(=O)O
    )C; Cc1ccc(cc1)[S](=O)(=O)c2cc(C)cc(c2C)
    [S](=O)(=O)Nc3ccc(cc3)C(O)=O    		 4-{[2,5-dimethyl-3-(4-methylbenzene-1-sulfonyl)benzene-1-sulfonyl]amino}benzoic acid
    43483
    YYD
    ZINC000015020153    		 1 C6 H13 N O5 InChI=1S/C6H13NO5/c7-1-2-
    3(8)4(9)5(10)6(11)12-2/h2
    -6,8-11H,1,7H2/t2-,3-,4+,
    5-,6+/m1/s1;
    FXVPOMKTIZKCTJ-DVKNGEFBSA-N    		 NC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O; OC1
    C(O)C(OC(O)C1O)CN; C(C1C(C(C(C(O1)O)O)O)
    O)N; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O
    1)O)O)O)O)N; NC[C@H]1O[C@H](O)[C@H](O)[C
    @@H](O)[C@@H]1O    		 6-amino-6-deoxy-alpha-D-glucopyranose
    43484
    YYG
    ZINC000058661278    		 0 C21 H29 N6 O12 P InChI=1S/C21H29N6O12P/c1-
    9-11(6-5-10(19(31)36-3)24
    -21(32)37-4)27-17(30)13-1
    6(25(2)20(27)23-9)26(8-22
    -13)18-15(29)14(28)12(39-
    18)7-38-40(33,34)35/h8,10
    ,12,14-15,18,28-29H,5-7H2
    ,1-4H3,(H,24,32)(H2,33,34
    ,35)/t10-,12+,14+,15+,18+
    /m0/s1;
    WOMRPCAFQVCGCI-QHOAOGIMSA-N    		 COC(=O)N[CH](CCc1n2C(=O)c3ncn([CH]4O[CH]
    (CO[P](O)(O)=O)[CH](O)[CH]4O)c3N(C)c2nc1
    C)C(=O)OC; Cc1c(n2c(n1)N(c3c(ncn3[C@H]4[
    C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)C2
    =O)C)CC[C@@H](C(=O)OC)NC(=O)OC; Cc1c(n2c
    (n1)N(c3c(ncn3C4C(C(C(O4)COP(=O)(O)O)O)O
    )C2=O)C)CCC(C(=O)OC)NC(=O)OC; COC(=O)N[C
    @@H](CCc1n2C(=O)c3ncn([C@@H]4O[C@H](CO[P
    ](O)(O)=O)[C@@H](O)[C@H]4O)c3N(C)c2nc1C)
    C(=O)OC; O=C(OC)C(NC(=O)OC)CCc3c(nc4N(c1
    c(ncn1C2OC(C(O)C2O)COP(=O)(O)O)C(=O)n34)
    C)C    		 4-(3-[5-O-PHOSPHONORIBOFURANOSYL]-4,6-DIMETHYL-8-OXO-4,8-DIHYDRO-3H-1,3,4,5,7A-PENTAAZA-S-INDACEN-YLAMINO-BUTYRIC ACID METHYL ESTER;
    MODIFIED GUANOSINE-5'-PHOSPHATE
    43485
    YYH    		 2 C7 H14 O6 InChI=1S/C7H14O6/c1-2(8)6
    -4(10)3(9)5(11)7(12)13-6/
    h2-12H,1H3/t2-,3-,4-,5-,6
    +,7-/m0/s1;
    PZODEECXPHBZCU-QQABCQGCSA-N    		 C[C@@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H]
    (O1)O)O)O)O)O; C[CH](O)[CH]1O[CH](O)[CH]
    (O)[CH](O)[CH]1O; C[C@H](O)[C@H]1O[C@H](
    O)[C@@H](O)[C@@H](O)[C@@H]1O; OC1C(O)C(O
    C(O)C1O)C(O)C; CC(C1C(C(C(C(O1)O)O)O)O)O    		 7-deoxy-L-glycero-alpha-D-manno-heptopyranose
    43486
    YYI    		 1 C6 H5 F2 N O2 InChI=1S/C6H5F2NO2/c7-6(8
    )11-4-1-2-5(10)9-3-4/h1,3
    ,6H,2H2;
    GHNMFZNIJUOKAG-UHFFFAOYSA-N    		 C1C=C(C=NC1=O)OC(F)F; FC(F)OC1=CCC(=O)N=
    C1; O=C1CC=C(OC(F)F)C=N1    		 5-(difluoromethoxy)pyridin-2(3H)-one
    43487
    YYJ    		 43 C6 H12 O18 S4 InChI=1S/C6H12O18S4/c7-6(
    2-21-26(11,12)13)5(24-28(
    17,18)19)4(23-27(14,15)16
    )3(22-6)1-20-25(8,9)10/h3
    -5,7H,1-2H2,(H,8,9,10)(H,
    11,12,13)(H,14,15,16)(H,1
    7,18,19)/t3-,4-,5+,6-/m1/
    s1;
    UCVVRDOLNRDLDM-ARQDHWQXSA-N    		 O[C]1(CO[S](O)(=O)=O)O[CH](CO[S](O)(=O)=
    O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O;
    C(C1C(C(C(O1)(COS(=O)(=O)O)O)OS(=O)(=O)
    O)OS(=O)(=O)O)OS(=O)(=O)O; O=S(=O)(O)OCC
    1OC(O)(COS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=
    O)(=O)O; C([C@@H]1[C@H]([C@@H]([C@](O1)(
    COS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O
    S(=O)(=O)O; O[C@]1(CO[S](O)(=O)=O)O[C@H]
    (CO[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@
    @H]1O[S](O)(=O)=O    		 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose
    43488
    YYK
    ZINC000002042981    		 0 C6 H12 O5 InChI=1S/C6H12O5/c1-2-3(7
    )4(8)5(9)6(10)11-2/h2-10H
    ,1H3/t2-,3-,4+,5-,6-/m1/s
    1;
    SHZGCJCMOBCMKK-VFUOTHLCSA-N    		 C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]
    1O; OC1C(O)C(OC(O)C1O)C; CC1C(C(C(C(O1)O
    )O)O)O; C[C@@H]1[C@H]([C@@H]([C@H]([C@@H
    ](O1)O)O)O)O; C[CH]1O[CH](O)[CH](O)[CH](
    O)[CH]1O    		 beta-D-quinovopyranose;
    beta-D-quinovoose;
    6-deoxy-beta-D-glucopyranose;
    beta-D-quinovose;
    D-quinovose;
    quinovose
    43489
    YYM
    ZINC000011524419    		 0 C5 H10 O5 InChI=1S/C5H10O5/c6-2-1-1
    0-5(9)4(8)3(2)7/h2-9H,1H2
    /t2-,3-,4-,5+/m1/s1;
    SRBFZHDQGSBBOR-AIHAYLRMSA-N    		 C1C(C(C(C(O1)O)O)O)O; C1[C@H]([C@H]([C@H
    ]([C@H](O1)O)O)O)O; O[C@@H]1CO[C@H](O)[C
    @H](O)[C@@H]1O; O[CH]1CO[CH](O)[CH](O)[C
    H]1O; OC1C(O)COC(O)C1O    		 alpha-D-ribopyranose;
    alpha-D-ribose;
    D-ribose;
    ribose
    43490
    YYQ    		 0 C8 H15 N O6 InChI=1S/C8H15NO6/c1-3(11
    )9-5-7(13)6(12)4(2-10)15-
    8(5)14/h4-8,10,12-14H,2H2
    ,1H3,(H,9,11)/t4-,5-,6+,7
    -,8+/m0/s1;
    OVRNDRQMDRJTHS-YOWKYNACSA-N    		 CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1
    O; CC(=O)N[C@H]1[C@@H]([C@@H]([C@@H](O[C
    @H]1O)CO)O)O; CC(=O)N[C@@H]1[C@H](O)O[C@
    @H](CO)[C@@H](O)[C@H]1O; O=C(NC1C(O)C(O)
    C(OC1O)CO)C; CC(=O)NC1C(C(C(OC1O)CO)O)O    		 2-acetamido-2-deoxy-alpha-L-galactopyranose;
    N-acetyl-alpha-L-galactosamine;
    2-acetamido-2-deoxy-alpha-L-galactose;
    2-acetamido-2-deoxy-L-galactose;
    2-acetamido-2-deoxy-galactose;
    2-(acetylamino)-2-deoxy-alpha-L-galactopyranose
    43491
    YYR    		 0 C8 H15 N O5 InChI=1S/C8H15NO5/c1-4(11
    )9-5-3-14-6(2-10)8(13)7(5
    )12/h5-8,10,12-13H,2-3H2,
    1H3,(H,9,11)/t5-,6-,7-,8-
    /m1/s1;
    VCYYRDKGHLOTQU-WCTZXXKLSA-N    		 CC(=O)N[CH]1CO[CH](CO)[CH](O)[CH]1O; CC(
    =O)N[C@@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O;
    CC(=O)NC1COC(C(C1O)O)CO; O=C(NC1C(O)C(O
    )C(OC1)CO)C; CC(=O)N[C@@H]1CO[C@@H]([C@H
    ]([C@@H]1O)O)CO    		 2-(acetylamino)-1,5-anhydro-2-deoxy-D-mannitol
    43492
    YYY
    ZINC000008216241    		 12 C9 H15 N3 O10 P2 InChI=1S/C9H15N3O10P2/c10
    -7-1-2-12(9(14)11-7)8-3-5
    (13)6(21-8)4-20-24(18,19)
    22-23(15,16)17/h1-2,5-6,8
    ,13H,3-4H2,(H,18,19)(H2,1
    0,11,14)(H2,15,16,17)/t5-
    ,6+,8+/m0/s1;
    FTDHDKPUHBLBTL-SHYZEUOFSA-N    		 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O
    )(O)O)O; C1[C@@H]([C@H](O[C@H]1N2C=CC(=N
    C2=O)N)CO[P@@](=O)(O)OP(=O)(O)O)O; NC1=N
    C(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=
    O)O[P](O)(O)=O)O2; NC1=NC(=O)N(C=C1)[C@H
    ]2C[C@H](O)[C@@H](CO[P@](O)(=O)O[P](O)(O
    )=O)O2; O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)
    N=C(N)C=C1)CC2O    		 DEOXYCYTIDINE DIPHOSPHATE
    43493
    YYZ
    ZINC000033847518    		 1 C9 H6 Cl2 O3 InChI=1S/C9H6Cl2O3/c10-6-
    3-5(1-2-8(12)13)4-7(11)9(
    6)14/h1-4,14H,(H,12,13)/b
    2-1+;
    YCWRKUFHHMQSOU-OWOJBTEDSA-N    		 c1c(cc(c(c1Cl)O)Cl)/C=C/C(=O)O; C([C@H]=
    Cc1cc(Cl)c(O)c(c1)Cl)(O)=O; OC(=O)C=Cc1c
    c(Cl)c(O)c(Cl)c1; c1c(cc(c(c1Cl)O)Cl)C=C
    C(=O)O; OC(=O)/C=C/c1cc(Cl)c(O)c(Cl)c1    		 (2E)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enoic acid
    43494
    YZ0
    CHEMBL4117365
    ZINC000005998341    		 1 C7 H14 O6 InChI=1S/C7H14O6/c1-12-7-
    6(11)5(10)4(9)3(2-8)13-7/
    h3-11H,2H2,1H3/t3-,4-,5+,
    6+,7-/m1/s1;
    HOVAGTYPODGVJG-ULQPCXBYSA-N    		 CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@
    H]1O; OC1C(O)C(O)C(OC1OC)CO; CO[CH]1O[CH
    ](CO)[CH](O)[CH](O)[CH]1O; COC1C(C(C(C(O
    1)CO)O)O)O; CO[C@H]1[C@H]([C@H]([C@@H]([
    C@H](O1)CO)O)O)O    		 methyl beta-D-mannopyranoside
    43495
    YZ6
    ZINC000095576254    		 1 C25 H35 N O6 InChI=1S/C25H35NO6/c1-25(
    2,3)14-12-19(27)21(28)22(
    29)23(31-4)24(30)26-15-13
    -18(20-11-8-16-32-20)17-9
    -6-5-7-10-17/h5-12,14,16,
    18-19,21-23,27-29H,13,15H
    2,1-4H3,(H,26,30)/b14-12+
    /t18-,19-,21+,22-,23-/m1/
    s1;
    WQHBNFLTBJLEJU-VQDAETQCSA-N    		 O=C(NCCC(c1occc1)c2ccccc2)C(OC)C(O)C(O)C
    (O)/C=C/C(C)(C)C; CO[CH]([CH](O)[CH](O)[
    CH](O)C=CC(C)(C)C)C(=O)NCC[CH](c1occc1)c
    2ccccc2; CO[C@H]([C@H](O)[C@@H](O)[C@H](
    O)\C=C\C(C)(C)C)C(=O)NCC[C@@H](c1occc1)c
    2ccccc2; CC(C)(C)C=CC(C(C(C(C(=O)NCCC(c1
    ccccc1)c2ccco2)OC)O)O)O; CC(C)(C)/C=C/[C
    @H]([C@@H]([C@H]([C@H](C(=O)NCC[C@H](c1c
    cccc1)c2ccco2)OC)O)O)O    		 (E,2R,3R,4S,5R)-N-[(3R)-3-(furan-2-yl)-3-phenyl-propyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
    43496
    YZ9
    CHEMBL155103
    DB02728
    ZINC000000057354    		 6 C12 H10 O5 InChI=1S/C12H10O5/c1-2-16
    -11(14)9-5-7-3-4-8(13)6-1
    0(7)17-12(9)15/h3-6,13H,2
    H2,1H3;
    IETDBZQIWIJQJG-UHFFFAOYSA-N    		 CCOC(=O)C1=Cc2ccc(cc2OC1=O)O; CCOC(=O)C1
    =Cc2ccc(O)cc2OC1=O; O=C(OCC)C1=Cc2c(OC1=
    O)cc(O)cc2    		 7-HYDROXY-2-OXO-CHROMENE-3-CARBOXYLIC ACID ETHYL ESTER
    43497
    YZE
    CHEMBL594123
    ZINC000044712565    		 1 C19 H24 I N3 O6 InChI=1S/C19H24IN3O6/c1-2
    -5-14(17(25)26)22-19(29)2
    3-15(18(27)28)6-3-4-11-21
    -16(24)12-7-9-13(20)10-8-
    12/h2,7-10,14-15H,1,3-6,1
    1H2,(H,21,24)(H,25,26)(H,
    27,28)(H2,22,23,29)/t14-,
    15-/m0/s1;
    CPITYBQMVPBERS-GJZGRUSLSA-N    		 C=CCC(C(=O)O)NC(=O)NC(CCCCNC(=O)c1ccc(cc
    1)I)C(=O)O; C=CC[C@@H](C(=O)O)NC(=O)N[C@
    @H](CCCCNC(=O)c1ccc(cc1)I)C(=O)O; OC(=O)
    [CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[CH](C
    C=C)C(O)=O; OC(=O)[C@H](CCCCNC(=O)c1ccc(
    I)cc1)NC(=O)N[C@@H](CC=C)C(O)=O; O=C(c1c
    cc(I)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)C
    /C=C    		 N~2~-{[(1S)-1-carboxybut-3-en-1-yl]carbamoyl}-N~6~-[(4-iodophenyl)carbonyl]-L-lysine
    43498
    YZI    		 1 C19 H27 Cl F N5 O2 InChI=1S/C19H27ClFN5O2/c1
    -24-4-6-25(7-5-24)19(28)2
    6-11-13(10-22)8-14(12-26)
    18(27)23-15-2-3-16(20)17(
    21)9-15/h2-3,9,13-14H,4-8
    ,10-12,22H2,1H3,(H,23,27)
    /t13-,14-/m0/s1;
    JAKJXJBBYMLBJM-KBPBESRZSA-N    		 CN1CCN(CC1)C(=O)N2C[CH](CN)C[CH](C2)C(=O
    )Nc3ccc(Cl)c(F)c3; CN1CCN(CC1)C(=O)N2CC(
    CC(C2)C(=O)Nc3ccc(c(c3)F)Cl)CN; CN1CCN(C
    C1)C(=O)N2C[C@@H](C[C@@H](C2)C(=O)Nc3ccc
    (c(c3)F)Cl)CN; CN1CCN(CC1)C(=O)N2C[C@H](
    CN)C[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3; O=C
    (N1CCN(C)CC1)N1CC(CC(CN)C1)C(=O)Nc1ccc(C
    l)c(F)c1    		 (3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
    43499
    YZK
    CHEMBL368883
    ZINC000013607175    		 4 C9 H9 N3 InChI=1S/C9H9N3/c1-8-11-5
    -6-12(8)9-3-2-4-10-7-9/h2
    -7H,1H3;
    MNHXJOCWNHZKLQ-UHFFFAOYSA-N    		 Cc1nccn1c2cccnc2; Cc1nccn1c1cnccc1 (3M)-3-(2-methyl-1H-imidazol-1-yl)pyridine
    43500
    YZM
    ZINC000000156273    		 1 C8 H8 N2 O2 InChI=1S/C8H8N2O2/c9-8(12
    )10-7(11)6-4-2-1-3-5-6/h1
    -5H,(H3,9,10,11,12);
    HRYILSDLIGTCOP-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)NC(=O)N; NC(=O)NC(=O)c1cc
    ccc1; O=C(NC(=O)N)c1ccccc1    		 N-carbamoylbenzamide
    43501
    YZS    		 9 C24 H41 N8 O20 P3 S InChI=1S/C24H41N8O20P3S/c
    1-12(56(45,46)47)21(36)28
    -7-6-26-14(33)4-5-27-22(3
    7)18(35)24(2,3)9-49-55(43
    ,44)52-54(41,42)48-8-13-1
    7(51-53(38,39)40)16(34)23
    (50-13)32-11-31-15-19(25)
    29-10-30-20(15)32/h10-13,
    16-18,23,34-35H,4-9H2,1-3
    H3,(H,26,33)(H,27,37)(H,2
    8,36)(H,41,42)(H,43,44)(H
    2,25,29,30)(H2,38,39,40)(
    H,45,46,47)/t12-,13+,16+,
    17+,18-,23+/m0/s1;
    IUFNAUQYWOGJPI-CLSLWNEHSA-N    		 CC(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O
    )(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N
    )O)OP(=O)(O)O)O)S(=O)(=O)O; C[C@@H](C(=O
    )NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O
    )(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[
    C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[S](
    O)(=O)=O; C[C@@H](C(=O)NCCNC(=O)CCNC(=O)
    [C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H
    ]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O
    )OP(=O)(O)O)O)S(=O)(=O)O; O=P(OC1C(OC(C1
    O)n2cnc3c2ncnc3N)COP(OP(O)(=O)OCC(C)(C)C
    (O)C(=O)NCCC(NCCNC(=O)C(S(O)(=O)=O)C)=O)
    (=O)O)(O)O; C[CH](C(=O)NCCNC(=O)CCNC(=O)
    [CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[
    CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc
    3c(N)ncnc23)[S](O)(=O)=O    		 (2S)-sulfonatepropionyl-amino(dethia)-CoA;
    (2~{S})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]me thoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylamino]- 1-oxidanylidene-propane-2-sulfonic acid
    43502
    YZT    		 15 C6 H12 O8 S InChI=1S/C6H12O8S/c7-3-2(
    1-15(11,12)13)14-6(10)5(9
    )4(3)8/h2-10H,1H2,(H,11,1
    2,13)/t2-,3-,4+,5-,6-/m1/
    s1;
    QFBWOLBPVQLZEH-VFUOTHLCSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)
    O)O)O)S(=O)(=O)O; C(C1C(C(C(C(O1)O)O)O)O
    )S(=O)(=O)O; O=S(=O)(O)CC1OC(O)C(O)C(O)C
    1O; O[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH
    ](O)[CH]1O; O[C@@H]1O[C@H](C[S](O)(=O)=O
    )[C@@H](O)[C@H](O)[C@H]1O    		 6-deoxy-6-sulfo-beta-D-glucopyranose
    43503
    YZV    		 1 C21 H29 F2 N5 O2 InChI=1S/C21H29F2N5O2/c22
    -21(23,16-8-4-3-5-9-16)18
    (29)13-11-17-12-14-20(30)
    28(17)15-7-2-1-6-10-19-24
    -26-27-25-19/h3-5,8-9,11,
    13,17-18,20,29-30H,1-2,6-
    7,10,12,14-15H2,(H,24,25,
    26,27)/b13-11+/t17-,18-,2
    0-/m0/s1;
    RHJPBVJRZZPQQD-JJNVXMGCSA-N    		 c1ccc(cc1)C([C@H](/C=C/[C@H]2CC[C@@H](N2
    CCCCCCc3[nH]nnn3)O)O)(F)F; c1ccc(cc1)C(C
    (C=CC2CCC(N2CCCCCCc3[nH]nnn3)O)O)(F)F; O
    [CH]1CC[CH](C=C[CH](O)C(F)(F)c2ccccc2)N1
    CCCCCCc3[nH]nnn3; O[C@H]1CC[C@H](/C=C/[C
    @H](O)C(F)(F)c2ccccc2)N1CCCCCCc3[nH]nnn3
    ; FC(F)(c1ccccc1)C(O)/C=C/C1CCC(O)N1CCCC
    CCc1nnn[NH]1    		 (2S,5R)-5-[(1E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-en-1-yl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-ol
    43504
    YZY
    ZINC000040164793    		 45 C37 H70 O5 InChI=1S/C37H70O5/c1-3-5-
    7-9-11-13-15-17-18-20-21-
    23-25-27-29-31-36(39)41-3
    4-35(33-38)42-37(40)32-30
    -28-26-24-22-19-16-14-12-
    10-8-6-4-2/h17-18,35,38H,
    3-16,19-34H2,1-2H3/b18-17
    -/t35-/m0/s1;
    DOZKMFVMCATMEH-OZKTZCCCSA-N    		 CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC
    CCCCC\C=C/CCCCCCCC; CCCCCCCCCCCCCCCC(=O)
    OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCC
    CCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C
    =C\CCCCCCCC; O=C(OC(CO)COC(=O)CCCCCCC\C=
    C/CCCCCCCC)CCCCCCCCCCCCCCC; CCCCCCCCCCCC
    CCCC(=O)O[CH](CO)COC(=O)CCCCCCCC=CCCCCCC
    CC    		 (2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (9Z)-octadec-9-enoate
    43505
    Z
    ZINC000013546358    		 0 C9 H13 N2 O7 P InChI=1S/C9H13N2O7P/c12-6
    -4-8(11-3-1-2-10-9(11)13)
    18-7(6)5-17-19(14,15)16/h
    1-3,6-8,12H,4-5H2,(H2,14,
    15,16)/t6-,7+,8+/m0/s1;
    KOQACCDGALTLCX-XLPZGREQSA-N    		 C1[C@@H]([C@H](O[C@H]1N2C=CC=NC2=O)COP(=
    O)(O)O)O; O=C1N=CC=CN1C2OC(C(O)C2)COP(=O
    )(O)O; C1C(C(OC1N2C=CC=NC2=O)COP(=O)(O)O
    )O; O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=
    CC=NC2=O; O[C@H]1C[C@@H](O[C@@H]1CO[P](O
    )(O)=O)N2C=CC=NC2=O    		 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)PYRIMIDIN-2(1H)-ONE;
    2'-DEOXYZEBULARINE-5'-MONOPHOSPHATE
    43506
    Z00    		 2 C19 H19 Cl F3 N5 O2 S2 InChI=1S/C19H19ClF3N5O2S2
    /c1-11(2)17-26-27-18(31-1
    7)28-32(29,30)14-5-3-12(4
    -6-14)7-8-24-16-15(20)9-1
    3(10-25-16)19(21,22)23/h3
    -6,9-11H,7-8H2,1-2H3,(H,2
    4,25)(H,27,28);
    GDSMHVUQGITIAD-UHFFFAOYSA-N    		 CC(C)c1nnc(s1)NS(=O)(=O)c2ccc(cc2)CCNc3c
    (cc(cn3)C(F)(F)F)Cl; CC(C)c1sc(N[S](=O)(
    =O)c2ccc(CCNc3ncc(cc3Cl)C(F)(F)F)cc2)nn1    		 4-[2-[[3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]AMINO]ETHYL]-N-(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)BENZENESULFONAMIDE
    43507
    Z01
    ZINC000098209654    		 0 C8 H16 N2 O3 InChI=1S/C8H16N2O3/c1-8(2
    ,3)7(13)10-4-5(9)6(11)12/
    h5H,4,9H2,1-3H3,(H,10,13)
    (H,11,12)/t5-/m0/s1;
    YGQJWXCFMYPOHQ-YFKPBYRVSA-N    		 CC(C)(C)C(=O)NC[C@@H](C(=O)O)N; CC(C)(C)
    C(=O)NC[C@H](N)C(O)=O; CC(C)(C)C(=O)NC[C
    H](N)C(O)=O; CC(C)(C)C(=O)NCC(C(=O)O)N;
    O=C(NCC(N)C(=O)O)C(C)(C)C    		 3-[(2,2-dimethylpropanoyl)amino]-L-alanine
    43508
    Z02
    CHEMBL1316473    		 1 C13 H12 N4 O3 InChI=1S/C13H12N4O3/c14-1
    3(18)11-7-10(17(19)20)4-5
    -12(11)16-8-9-3-1-2-6-15-
    9/h1-7,16H,8H2,(H2,14,18);
    WHRVUTPLBUMBMW-UHFFFAOYSA-N    		 c1ccnc(c1)CNc2ccc(cc2C(=O)N)[N+](=O)[O-]
    ; NC(=O)c1cc(ccc1NCc2ccccn2)[N+]([O-])=O
    ; [O-][N+](=O)c2ccc(NCc1ncccc1)c(C(=O)N)
    c2    		 5-nitro-2-[(pyridin-2-ylmethyl)amino]benzamide
    43509
    Z04
    ZINC000095920639    		 1 C16 H19 N7 O4 InChI=1S/C16H19N7O4/c17-1
    5(24)11-5-14(23(25)26)13(
    22-1-3-27-4-2-22)6-12(11)
    19-7-10-8-20-16(18)21-9-1
    0/h5-6,8-9,19H,1-4,7H2,(H
    2,17,24)(H2,18,20,21);
    HIONZGBUTNQAJK-UHFFFAOYSA-N    		 c1c(c(cc(c1[N+](=O)[O-])N2CCOCC2)NCc3cnc
    (nc3)N)C(=O)N; [O-][N+](=O)c2cc(C(=O)N)c
    (NCc1cnc(nc1)N)cc2N3CCOCC3; NC(=O)c1cc(c
    (cc1NCc2cnc(N)nc2)N3CCOCC3)[N+]([O-])=O    		 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-(morpholin-4-yl)-5-nitrobenzamide
    43510
    Z06
    ZINC000199226870    		 2 C9 H11 B N O6 InChI=1S/C9H11BNO6/c1-5(1
    2)11-8-3-6(9(13)14)2-7(4-
    8)10(15,16)17/h2-4,15-17H
    ,1H3,(H,11,12)(H,13,14)/q
    -1;
    ZONDIXDEBAKRPT-UHFFFAOYSA-N    		 CC(=O)Nc1cc(cc(c1)[B-](O)(O)O)C(O)=O; [B
    -](c1cc(cc(c1)NC(=O)C)C(=O)O)(O)(O)O    		 (3-acetamido-5-carboxy-phenyl)-trihydroxy-boron
    43511
    Z07
    CHEMBL5220787
    ZINC000003888718    		 1 C8 H5 F3 N2 S InChI=1S/C8H5F3N2S/c9-8(1
    0,11)4-2-1-3-5-6(4)13-7(1
    2)14-5/h1-3H,(H2,12,13);
    FGZBTCDIPNGYRC-UHFFFAOYSA-N    		 Nc1sc2cccc(c2n1)C(F)(F)F; c1cc(c2c(c1)sc
    (n2)N)C(F)(F)F; FC(F)(F)c1cccc2sc(N)nc12    		 4-(trifluoromethyl)-1,3-benzothiazol-2-amine
    43512
    Z0A
    ZINC000098209655    		 0 C10 H18 N2 O2 InChI=1S/C10H18N2O2/c1-7(
    13)2-3-9(11)6-8-4-5-12-10
    (8)14/h8-9H,2-6,11H2,1H3,
    (H,12,14)/t8-,9+/m0/s1;
    GWPIOALDPNACHZ-DTWKUNHWSA-N    		 CC(=O)CCC(CC1CCNC1=O)N; O=C1NCCC1CC(N)CC
    C(=O)C; CC(=O)CC[C@H](C[C@@H]1CCNC1=O)N;
    CC(=O)CC[CH](N)C[CH]1CCNC1=O; CC(=O)CC[
    C@@H](N)C[C@@H]1CCNC1=O    		 (3S)-3-[(2R)-2-amino-5-oxohexyl]pyrrolidin-2-one
    43513
    Z0B    		 1 C10 H6 N2 S InChI=1S/C10H6N2S/c1-3-11
    -6-9-7(1)5-12-10-8(9)2-4-
    13-10/h1-6H;
    VATAXIZKQYLONB-UHFFFAOYSA-N    		 c1cncc2c1cnc3c2ccs3; n2cc1ccncc1c3c2scc3
    ; s1ccc2c1ncc3ccncc23    		 thieno[2,3-c][2,6]naphthyridine
    43514
    Z0F
    ZINC000001530434    		 0 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    11H,1H2/t2-,3+,4-,5+,6+/m
    0/s1;
    WQZGKKKJIJFFOK-DSOBHZJASA-N    		 C(C1C(C(C(C(O1)O)O)O)O)O; C([C@H]1[C@H](
    [C@@H]([C@H]([C@@H](O1)O)O)O)O)O; OC[C@@
    H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O;
    OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O; OC1
    C(O)C(OC(O)C1O)CO    		 alpha-L-idopyranose;
    alpha-L-idose;
    L-idose;
    idose
    43515
    Z0I
    ZINC000044628667    		 3 C10 H10 N2 O InChI=1S/C10H10N2O/c1-7(1
    3)12-9-4-2-3-8-5-6-11-10(
    8)9/h2-6,11H,1H3,(H,12,13
    );
    DCOHDTHCOCZQTO-UHFFFAOYSA-N    		 CC(=O)Nc1cccc2c1[nH]cc2; CC(=O)Nc1cccc2c
    c[nH]c12; CC(=O)Nc1cccc2cc[NH]c12    		 N-(1H-indol-7-yl)acetamide
    43516
    Z0M
    ZINC000064746713    		 2 C19 H25 N3 O4 S InChI=1S/C19H25N3O4S/c23-
    11-14-17(25)18(26)16(21-1
    5(24)8-9-27)19-20-13(10-2
    2(14)19)7-6-12-4-2-1-3-5-
    12/h1-5,10,14,16-18,23,25
    -27H,6-9,11H2,(H,21,24)/t
    14-,16-,17-,18-/m1/s1;
    ZEEDRHPJCAOZKV-VDHUWJSZSA-N    		 c1ccc(cc1)CCc2cn3c(n2)[C@@H]([C@H]([C@@H
    ]([C@H]3CO)O)O)NC(=O)CCS; OC[C@@H]1[C@@H
    ](O)[C@H](O)[C@@H](NC(=O)CCS)c2nc(CCc3cc
    ccc3)cn12; O=C(NC2c1nc(cn1C(C(O)C2O)CO)C
    Cc3ccccc3)CCS; OC[CH]1[CH](O)[CH](O)[CH]
    (NC(=O)CCS)c2nc(CCc3ccccc3)cn12; c1ccc(c
    c1)CCc2cn3c(n2)C(C(C(C3CO)O)O)NC(=O)CCS    		 N-[(5R,6R,7R,8S)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDIN-8-YL]-3-SULFANYLPROPANAMIDE;
    GLCNACSTATIN F
    43517
    Z0O
    CHEMBL1490765
    ZINC000001188386    		 1 C13 H16 N4 O InChI=1S/C13H16N4O/c1-13(
    2,3)17-12(18)16-9-4-5-10-
    11(8-9)15-7-6-14-10/h4-8H
    ,1-3H3,(H2,16,17,18);
    LTTKIGSXIAQOSY-UHFFFAOYSA-N    		 CC(C)(C)NC(=O)Nc1ccc2nccnc2c1; O=C(NC(C)
    (C)C)Nc1cc2nccnc2cc1; CC(C)(C)NC(=O)Nc1c
    cc2c(c1)nccn2    		 1-(TERT-BUTYL)-3-(QUINOXALIN-6-YL)UREA
    43518
    Z0P
    ZINC000040164687    		 8 C37 H70 O5 InChI=1S/C37H70O5/c1-3-5-
    7-9-11-13-15-17-18-20-22-
    24-26-28-30-32-37(40)42-3
    5(33-38)34-41-36(39)31-29
    -27-25-23-21-19-16-14-12-
    10-8-6-4-2/h13,15,35,38H,
    3-12,14,16-34H2,1-2H3/b15
    -13-/t35-/m0/s1;
    IIEPDWHEGOSXLD-NMYQGLQJSA-N    		 CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC
    CCC=CCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H]
    (CO)OC(=O)CCCCCCCCC/C=C\CCCCCC; O=C(OC(C
    O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCC\C=C/C
    CCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC
    (=O)CCCCCCCCC\C=C/CCCCCC; CCCCCCCCCCCCCC
    CC(=O)OC[CH](CO)OC(=O)CCCCCCCCCC=CCCCCCC    		 (2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (11Z)-octadec-11-enoate
    43519
    Z0W    		 1 C10 H7 N3 InChI=1S/C10H7N3/c1-2-4-8
    -7(3-1)10-9(13-8)5-11-6-1
    2-10/h1-6,13H;
    IADMQABXGAXDPF-UHFFFAOYSA-N    		 n1cc3c(nc1)c2c(cccc2)n3; c1ccc2c(c1)c3c(
    [nH]2)cncn3; [nH]1c2ccccc2c3ncncc13    		 5H-pyrimido[5,4-b]indole
    43520
    Z10
    ZINC000199226852    		 1 C15 H16 B F N O4 InChI=1S/C15H16BFNO4/c1-1
    0(16(20,21)22)18-15(19)14
    -12(8-5-9-13(14)17)11-6-3
    -2-4-7-11/h2-10,20-22H,1H
    3,(H,18,19)/q-1/t10-/m1/s
    1;
    OAGWFGAMTLQXFP-SNVBAGLBSA-N    		 C[C@@H](NC(=O)c1c(F)cccc1c2ccccc2)[B-](O
    )(O)O; [B-](C(C)NC(=O)c1c(cccc1F)c2ccccc
    2)(O)(O)O; C[CH](NC(=O)c1c(F)cccc1c2cccc
    c2)[B-](O)(O)O; [B-]([C@@H](C)NC(=O)c1c(
    cccc1F)c2ccccc2)(O)(O)O    		 [(1S)-1-[(2-fluoro-6-phenyl-phenyl)carbonylamino]ethyl]-trihydroxy-boron
    43521
    Z12
    CHEMBL1236924
    DB05490
    ZINC000006485945    		 1 C21 H12 Cl4 N2 O3 S InChI=1S/C21H12Cl4N2O3S/c
    22-13-5-6-20(16(23)8-13)3
    1(28,29)27-14-9-17(24)21(
    18(25)10-14)30-15-7-12-3-
    1-2-4-19(12)26-11-15/h1-1
    1,27H;
    NMRWDFUZLLQSBN-UHFFFAOYSA-N    		 Clc1ccc(c(Cl)c1)[S](=O)(=O)Nc2cc(Cl)c(Oc
    3cnc4ccccc4c3)c(Cl)c2; c1ccc2c(c1)cc(cn2
    )Oc3c(cc(cc3Cl)NS(=O)(=O)c4ccc(cc4Cl)Cl)
    Cl; Clc1ccc(c(Cl)c1)S(=O)(=O)Nc4cc(Cl)c(
    Oc2cc3ccccc3nc2)c(Cl)c4    		 2,4-dichloro-N-[3,5-dichloro-4-(quinolin-3-yloxy)phenyl]benzenesulfonamide
    43522
    Z13    		 2 C16 H11 F6 N InChI=1S/C16H11F6N/c17-15
    (18,19)13-5-1-11(2-6-13)9
    -23-10-12-3-7-14(8-4-12)1
    6(20,21)22/h1-9H,10H2;
    ZQHUZWLWETYCDW-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(CN=Cc2ccc(cc2)C(F)(F)F)cc1
    ; FC(F)(F)c2ccc(/C=N/Cc1ccc(cc1)C(F)(F)F
    )cc2; c1cc(ccc1CN=Cc2ccc(cc2)C(F)(F)F)C(
    F)(F)F    		 (E)-N-[4-(trifluoromethyl)benzyl]-1-[4-(trifluoromethyl)phenyl]methanimine
    43523
    Z14
    ZINC000095920638    		 1 C17 H22 N8 O3 InChI=1S/C17H22N8O3/c18-1
    1-1-3-24(4-2-11)14-6-13(1
    2(16(19)26)5-15(14)25(27)
    28)21-7-10-8-22-17(20)23-
    9-10/h5-6,8-9,11,21H,1-4,
    7,18H2,(H2,19,26)(H2,20,2
    2,23);
    YOJFGNJSVVXBNX-UHFFFAOYSA-N    		 NC1CCN(CC1)c2cc(NCc3cnc(N)nc3)c(cc2[N+](
    [O-])=O)C(N)=O; [O-][N+](=O)c2cc(C(=O)N)
    c(NCc1cnc(nc1)N)cc2N3CCC(N)CC3; c1c(c(cc
    (c1[N+](=O)[O-])N2CCC(CC2)N)NCc3cnc(nc3)
    N)C(=O)N    		 4-(4-aminopiperidin-1-yl)-2-{[(2-aminopyrimidin-5-yl)methyl]amino}-5-nitrobenzamide
    43524
    Z15
    CHEMBL1738938
    ZINC000066156449    		 3 C12 H15 Cl O7 InChI=1S/C12H15ClO7/c13-5
    -2-6(15)4(1-7(5)16)12-11(
    19)10(18)9(17)8(3-14)20-1
    2/h1-2,8-12,14-19H,3H2/t8
    -,9-,10+,11-,12+/m1/s1;
    LHMIFDKRIZSEFV-ZIQFBCGOSA-N    		 c1c(c(cc(c1O)Cl)O)C2C(C(C(C(O2)CO)O)O)O;
    OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1
    O)c2cc(O)c(Cl)cc2O; OC[CH]1O[CH]([CH](O)
    [CH](O)[CH]1O)c2cc(O)c(Cl)cc2O; Clc1c(O)
    cc(c(O)c1)C2OC(CO)C(O)C(O)C2O; c1c(c(cc(
    c1O)Cl)O)[C@H]2[C@@H]([C@H]([C@@H]([C@H]
    (O2)CO)O)O)O    		 (1S)-1,5-anhydro-1-(4-chloro-2,5-dihydroxyphenyl)-D-glucitol
    43525
    Z16
    CHEMBL1738939
    ZINC000066156451    		 1 C12 H15 Cl O7 InChI=1S/C12H15ClO7/c13-6
    -2-4(15)1-5(8(6)16)12-11(
    19)10(18)9(17)7(3-14)20-1
    2/h1-2,7,9-12,14-19H,3H2/
    t7-,9-,10+,11-,12+/m1/s1;
    SCGLZDHCPHCUAO-URYVQPGZSA-N    		 Clc1cc(O)cc(c1O)C2OC(CO)C(O)C(O)C2O; c1c
    (cc(c(c1[C@H]2[C@@H]([C@H]([C@@H]([C@H](
    O2)CO)O)O)O)O)Cl)O; OC[CH]1O[CH]([CH](O)
    [CH](O)[CH]1O)c2cc(O)cc(Cl)c2O; OC[C@H]1
    O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2cc(O)
    cc(Cl)c2O; c1c(cc(c(c1C2C(C(C(C(O2)CO)O)
    O)O)O)Cl)O    		 (1S)-1,5-anhydro-1-(3-chloro-2,5-dihydroxyphenyl)-D-glucitol
    43526
    Z17
    ZINC000095920570    		 2 C11 H13 N5 O4 InChI=1S/C11H13N5O4/c1-4(
    3-5(17)18)7-8(19)6-9(16(2
    )15-7)13-11(12)14-10(6)20
    /h4H,3H2,1-2H3,(H,17,18)(
    H3,12,13,14,20)/t4-/m1/s1;
    SXWJQNIIWHUAJQ-SCSAIBSYSA-N    		 O=C(O)CC(C1=NN(C=2N=C(NC(=O)C=2C1=O)N)C)
    C; C[CH](CC(O)=O)C1=NN(C)C2=C(C(=O)NC(=N
    2)N)C1=O; CC(CC(=O)O)C1=NN(C2=C(C1=O)C(=
    O)NC(=N2)N)C; C[C@H](CC(=O)O)C1=NN(C2=C(
    C1=O)C(=O)NC(=N2)N)C; C[C@H](CC(O)=O)C1=
    NN(C)C2=C(C(=O)NC(=N2)N)C1=O    		 (3R)-3-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid
    43527
    Z18
    ZINC000095921022    		 2 C21 H35 N O5 InChI=1S/C21H35NO5/c1-8-1
    8-13(2)9-10-17(23)14(3)11
    -15(4)20(16(5)21(25)26-18
    )27-19(24)12-22(6)7/h9-10
    ,13-16,18,20H,8,11-12H2,1
    -7H3/b10-9+/t13-,14-,15+,
    16-,18-,20+/m1/s1;
    ZTAVKALHSBCIRD-ABXOMAQFSA-N    		 CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CN(C)
    C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C;
    CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)OC(=O)C
    N(C)C)C)C)C; CC[C@@H]1[C@@H](/C=C/C(=O)[
    C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)OC(
    =O)CN(C)C)C)C)C; CC[CH]1OC(=O)[CH](C)[CH
    ](OC(=O)CN(C)C)[CH](C)C[CH](C)C(=O)C=C[C
    H]1C; O=C1OC(C(C=CC(=O)C(CC(C)C(OC(=O)CN
    (C)C)C1C)C)C)CC    		 (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl N,N-dimethylglycinate
    43528
    Z19
    ZINC000000081541    		 1 C8 H8 N4 O InChI=1S/C8H8N4O/c9-10-8(
    13)7-5-3-1-2-4-6(5)11-12-
    7/h1-4H,9H2,(H,10,13)(H,1
    1,12);
    JOUPSJAGJHYWLM-UHFFFAOYSA-N    		 c1ccc2c(c1)c(n[nH]2)C(=O)NN; NNC(=O)c1n[
    nH]c2ccccc12; O=C(c2nnc1ccccc12)NN    		 1H-indazole-3-carbohydrazide
    43529
    Z1B    		 3 C39 H49 F2 N5 O9 S InChI=1S/C39H49F2N5O9S/c1
    -38(2,3)33(44-37(50)55-39
    (4,5)6)36(49)46-21-24(18-
    30(46)35(48)43-29(20-32(4
    0)41)34(47)45-56(51,52)25
    -14-15-25)54-31-19-27(22-
    11-9-8-10-12-22)42-28-17-
    23(53-7)13-16-26(28)31/h8
    -13,16-17,19,24-25,29-30,
    32-33H,14-15,18,20-21H2,1
    -7H3,(H,43,48)(H,44,50)(H
    ,45,47)/t24-,29+,30+,33-/
    m1/s1;
    LGOOHMFDMLUYDW-RXAGJDKHSA-N    		 CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC(CC(F)F)C(
    =O)NS(=O)(=O)C2CC2)Oc3cc(nc4c3ccc(c4)OC)
    c5ccccc5)NC(=O)OC(C)(C)C; C4(Oc3c1c(cc(c
    c1)OC)nc(c2ccccc2)c3)CN(C(C4)C(=O)NC(C(N
    S(C5CC5)(=O)=O)=O)CC(F)F)C(C(NC(=O)OC(C)
    (C)C)C(C)(C)C)=O; COc1ccc2c(O[CH]3C[CH](
    N(C3)C(=O)[CH](NC(=O)OC(C)(C)C)C(C)(C)C)
    C(=O)N[CH](CC(F)F)C(=O)N[S](=O)(=O)C4CC4
    )cc(nc2c1)c5ccccc5; COc1ccc2c(O[C@@H]3C[
    C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(
    C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)N[S](=O)
    (=O)C4CC4)cc(nc2c1)c5ccccc5; CC(C)(C)[C@
    @H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C
    C(F)F)C(=O)NS(=O)(=O)C2CC2)Oc3cc(nc4c3cc
    c(c4)OC)c5ccccc5)NC(=O)OC(C)(C)C    		 N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(2S)-1-[(cyclopropylsulfonyl)amino]-4,4-difluoro-1-oxobutan-2-yl}-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide
    43530
    Z1E
    CHEMBL4160876    		 2 C34 H44 Cl F2 N5 O9 S InChI=1S/C34H44ClF2N5O9S/
    c1-32(2,3)25(39-31(46)51-
    33(4,5)6)29(44)42-16-18(5
    0-28-21-12-17(35)8-11-20(
    21)24(49-7)15-38-28)13-23
    (42)27(43)40-34(14-22(34)
    26(36)37)30(45)41-52(47,4
    8)19-9-10-19/h8,11-12,15,
    18-19,22-23,25-26H,9-10,1
    3-14,16H2,1-7H3,(H,39,46)
    (H,40,43)(H,41,45)/t18-,2
    2+,23+,25-,34-/m1/s1;
    PSVSXONHXYMVQH-GGFAASIMSA-N    		 CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C(F)F
    )C(=O)NS(=O)(=O)C3CC3)Oc4c5cc(ccc5c(cn4)
    OC)Cl)NC(=O)OC(C)(C)C; COc1cnc(O[CH]2C[C
    H](N(C2)C(=O)[CH](NC(=O)OC(C)(C)C)C(C)(C
    )C)C(=O)N[C]3(C[CH]3C(F)F)C(=O)N[S](=O)(
    =O)C4CC4)c5cc(Cl)ccc15; CC(C)(C)[C@@H](C
    (=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]
    2C(F)F)C(=O)NS(=O)(=O)C3CC3)Oc4c5cc(ccc5
    c(cn4)OC)Cl)NC(=O)OC(C)(C)C; COc1cnc(O[C
    @@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)
    (C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C(F)F)
    C(=O)N[S](=O)(=O)C4CC4)c5cc(Cl)ccc15; C1
    (C(C1)C(F)F)(NC(C2N(C(C(NC(OC(C)(C)C)=O)
    C(C)(C)C)=O)CC(C2)Oc4c3cc(ccc3c(cn4)OC)C
    l)=O)C(NS(C5CC5)(=O)=O)=O    		 N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-[(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-(difluoromethyl)cyclopropyl]-L-prolinamide
    43531
    Z1I    		 1 C21 H31 Cl F N5 O2 InChI=1S/C21H31ClFN5O2/c1
    -13-9-27(10-14(2)26(13)3)
    21(30)28-11-15(8-24)6-16(
    12-28)20(29)25-17-4-5-18(
    22)19(23)7-17/h4-5,7,13-1
    6H,6,8-12,24H2,1-3H3,(H,2
    5,29)/t13-,14+,15-,16-/m0
    /s1;
    HRIQFADDJYTHCU-FZKCQIBNSA-N    		 C[C@@H]1CN(C[C@@H](N1C)C)C(=O)N2C[C@@H](
    C[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl)CN; CC1
    CN(CC(C)N1C)C(=O)N1CC(CC(CN)C1)C(=O)Nc1c
    cc(Cl)c(F)c1; C[C@H]1CN(C[C@@H](C)N1C)C(
    =O)N2C[C@H](CN)C[C@@H](C2)C(=O)Nc3ccc(Cl
    )c(F)c3; CC1CN(CC(N1C)C)C(=O)N2CC(CC(C2)
    C(=O)Nc3ccc(c(c3)F)Cl)CN; C[CH]1CN(C[CH]
    (C)N1C)C(=O)N2C[CH](CN)C[CH](C2)C(=O)Nc3
    ccc(Cl)c(F)c3    		 (3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide
    43532
    Z1L
    ZINC000143772888    		 1 C10 H11 N O2 InChI=1S/C10H11NO2/c12-9(
    13)10(6-7-10)11-8-4-2-1-3
    -5-8/h1-5,11H,6-7H2,(H,12
    ,13);
    PEQKOXWTSSMZHA-UHFFFAOYSA-N    		 O=C(O)C1(Nc2ccccc2)CC1; c1ccc(cc1)NC2(CC
    2)C(=O)O; OC(=O)C1(CC1)Nc2ccccc2    		 1-anilinocyclopropane-1-carboxylic acid
    43533
    Z1T
    ZINC000040164306    		 17 C42 H83 N O3 InChI=1S/C42H83NO3/c1-3-5
    -7-9-11-13-15-17-18-19-20
    -21-22-23-24-26-28-30-32-
    34-36-38-42(46)43-40(39-4
    4)41(45)37-35-33-31-29-27
    -25-16-14-12-10-8-6-4-2/h
    35,37,40-41,44-45H,3-34,3
    6,38-39H2,1-2H3,(H,43,46)
    /b37-35+/t40-,41+/m0/s1;
    ZJVVOYPTFQEGPH-AUTSUKAISA-N    		 CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[
    C@@H](C=CCCCCCCCCCCCCC)O; CCCCCCCCCCCCCC
    CCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CC
    CCCCCCCCCCC; O=C(NC(CO)C(O)/C=C/CCCCCCCC
    CCCCC)CCCCCCCCCCCCCCCCCCCCCCC; CCCCCCCCC
    CCCCCCCCCCCCCCC(=O)N[CH](CO)[CH](O)C=CCC
    CCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCC(=O
    )NC(CO)C(C=CCCCCCCCCCCCCC)O    		 N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosanamide
    43534
    Z1Z    		 1 C20 H27 Cl F N5 O4 InChI=1S/C20H27ClFN5O4/c2
    1-16-2-1-15(8-17(16)22)24
    -19(30)14-7-13(12-28)10-2
    7(11-14)20(31)26-5-3-25(4
    -6-26)18(29)9-23/h1-2,8,1
    3-14,28H,3-7,9-12,23H2,(H
    ,24,30)/t13-,14+/m1/s1;
    IUMJQOWKMYPJNQ-KGLIPLIRSA-N    		 NCC(=O)N1CCN(CC1)C(=O)N2C[C@H](CO)C[C@@H
    ](C2)C(=O)Nc3ccc(Cl)c(F)c3; O=C(N1CC(CC(
    CO)C1)C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(
    =O)CN; c1cc(c(cc1NC(=O)[C@H]2C[C@H](CN(C
    2)C(=O)N3CCN(CC3)C(=O)CN)CO)F)Cl; NCC(=O
    )N1CCN(CC1)C(=O)N2C[CH](CO)C[CH](C2)C(=O
    )Nc3ccc(Cl)c(F)c3; c1cc(c(cc1NC(=O)C2CC(
    CN(C2)C(=O)N3CCN(CC3)C(=O)CN)CO)F)Cl    		 (3S,5R)-N-(4-chloro-3-fluorophenyl)-1-(4-glycylpiperazine-1-carbonyl)-5-(hydroxymethyl)piperidine-3-carboxamide
    43535
    Z20
    ZINC000033921629    		 1 C16 H10 Cl N3 O4 S InChI=1S/C16H10ClN3O4S/c1
    7-10-3-1-2-4-11(10)18-16-
    19-15(22)14(25-16)8-9-5-6
    -13(21)12(7-9)20(23)24/h1
    -8,21H,(H,18,19,22)/b14-8
    -;
    SHXHWOPEFBMMKJ-ZSOIEALJSA-N    		 c1ccc(c(c1)/N=C\2/NC(=O)/C(=C/c3ccc(c(c3
    )[N+](=O)[O-])O)/S2)Cl; Oc1ccc(\C=C\2SC(
    NC\2=O)=Nc3ccccc3Cl)cc1[N+]([O-])=O; c1c
    cc(c(c1)N=C2NC(=O)C(=Cc3ccc(c(c3)[N+](=O
    )[O-])O)S2)Cl; [O-][N+](=O)c1c(O)ccc(c1)
    \C=C3/S/C(=N\c2c(Cl)cccc2)NC3=O; Oc1ccc(
    C=C2SC(NC2=O)=Nc3ccccc3Cl)cc1[N+]([O-])=
    O    		 (2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-nitrobenzylidene)-1,3-thiazolidin-4-one
    43536
    Z21
    ZINC000035086791    		 1 C10 H9 Br N6 O InChI=1S/C10H9BrN6O/c1-2-
    17-6-3-7(11)13-4-5(6)14-1
    0(17)8-9(12)16-18-15-8/h3
    -4H,2H2,1H3,(H2,12,16);
    BDVLCOBTGBLROW-UHFFFAOYSA-N    		 CCn1c2cc(Br)ncc2nc1c3nonc3N; CCn1c2cc(nc
    c2nc1c3c(non3)N)Br; Brc1ncc2nc(n(c2c1)CC
    )c3nonc3N    		 4-(6-bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine
    43537
    Z22
    CHEMBL1236925
    ZINC000004268917    		 1 C2 H6 O2 S2 InChI=1S/C2H6O2S2/c1-5-6(
    2,3)4/h1-2H3;
    XYONNSVDNIRXKZ-UHFFFAOYSA-N    		 CSS(=O)(=O)C; CS[S](C)(=O)=O S-methyl methanesulfonothioate;
    S-Methyl methanethiosulfonate
    43538
    Z23    		 0 C20 H19 F2 N5 O2 InChI=1S/C20H17F2N5O2/c1-
    10-15(21)19(28-13-6-2-4-1
    1(8-13)17(23)24)27-20(16(
    10)22)29-14-7-3-5-12(9-14
    )18(25)26/h2-9H,1H3,(H3,2
    3,24)(H3,25,26)/p+2;
    ZXIHYCYAQUQHSG-UHFFFAOYSA-P    		 Fc3c(Oc1cc(C(=[NH2+])\N)ccc1)nc(Oc2cccc(
    C(=[NH2+])\N)c2)c(F)c3C; Cc1c(F)c(Oc2ccc
    c(c2)C(N)=[NH2+])nc(Oc3cccc(c3)C(N)=[NH2
    +])c1F; Cc1c(c(nc(c1F)Oc2cccc(c2)C(=[NH2
    +])N)Oc3cccc(c3)C(=[NH2+])N)F    		 DI[BENZAMIDIN-3-YLOXY]-3,5-DIFLUORO-4-METHYL-PYRIDINE;
    ZK-805623
    43539
    Z24    		 1 C11 H11 F2 N O3 InChI=1S/C11H11F2NO3/c12-
    7-1-2-9(8(13)4-7)14-5-6(1
    1(16)17)3-10(14)15/h1-2,4
    ,6,10,15H,3,5H2,(H,16,17)
    /t6-,10-/m1/s1;
    HKKAZODAIOIPGM-LHLIQPBNSA-N    		 O[C@@H]1C[C@H](CN1c2ccc(F)cc2F)C(O)=O; c
    1cc(c(cc1F)F)N2C[C@@H](C[C@H]2O)C(=O)O;
    c1cc(c(cc1F)F)N2CC(CC2O)C(=O)O; O[CH]1C[
    CH](CN1c2ccc(F)cc2F)C(O)=O    		 (3~{R},5~{R})-1-[2,4-bis(fluoranyl)phenyl]-5-oxidanyl-pyrrolidine-3-carboxylic acid
    43540
    Z25
    ZINC000095921348    		 2 C9 H9 N5 O4 InChI=1S/C9H9N5O4/c10-9-1
    1-7-5(8(18)12-9)6(17)3(13
    -14-7)1-2-4(15)16/h1-2H2,
    (H,15,16)(H4,10,11,12,14,
    17,18);
    CGUTUVAIFLDCOT-UHFFFAOYSA-N    		 C(CC(=O)O)C1=NNC2=C(C1=O)C(=O)NC(=N2)N;
    NC1=NC2=C(C(=O)N1)C(=O)C(=NN2)CCC(O)=O;
    O=C(O)CCC1=NNC=2N=C(NC(=O)C=2C1=O)N    		 3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid
    43541
    Z26    		 2 C18 H15 Cl N2 O2 InChI=1S/C18H15ClN2O2/c1-
    23-17-7-6-14(19)8-13(17)9
    -18(22)21-16-11-20-10-12-
    4-2-3-5-15(12)16/h2-8,10-
    11H,9H2,1H3,(H,21,22);
    UFUGOWGYSILVPI-UHFFFAOYSA-N    		 Clc1cc(CC(=O)Nc2cncc3ccccc32)c(OC)cc1; C
    Oc1ccc(Cl)cc1CC(=O)Nc2cncc3ccccc23; COc1
    ccc(cc1CC(=O)Nc2cncc3c2cccc3)Cl    		 2-(5-chloro-2-methoxyphenyl)-N-(isoquinolin-4-yl)acetamide
    43542
    Z27
    CHEMBL1236927
    ZINC000037868313    		 3 C20 H10 Cl3 F3 N2 O2 S3 InChI=1S/C20H10Cl3F3N2O2S
    3/c21-11-2-4-17-15(8-11)2
    7-19(32-17)31-16-5-3-12(9
    -13(16)22)28-33(29,30)18-
    6-1-10(7-14(18)23)20(24,2
    5)26/h1-9,28H;
    BYUHFXVHEGWPSE-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(c(Cl)c1)S(=O)(=O)Nc4ccc(Sc
    2nc3cc(Cl)ccc3s2)c(Cl)c4; FC(F)(F)c1ccc(
    c(Cl)c1)[S](=O)(=O)Nc2ccc(Sc3sc4ccc(Cl)c
    c4n3)c(Cl)c2; c1cc(c(cc1C(F)(F)F)Cl)S(=O
    )(=O)Nc2ccc(c(c2)Cl)Sc3nc4cc(ccc4s3)Cl    		 2-chloro-N-{3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl}-4-(trifluoromethyl)benzenesulfonamide
    43543
    Z2C    		 1 C23 H36 O6 S InChI=1S/C23H36O6S/c1-29-
    15-17-5-2-4-16(12-17)13-1
    8(24)7-8-19-20(22(26)14-2
    1(19)25)9-11-30-10-3-6-23
    (27)28/h2,4-5,12,18-22,24
    -26H,3,6-11,13-15H2,1H3,(
    H,27,28)/t18-,19+,20+,21+
    ,22-/m0/s1;
    UNLPOHHUKUNCNX-POHUPDAJSA-N    		 COCc1cccc(C[C@@H](O)CC[C@H]2[C@H](O)C[C@
    H](O)[C@@H]2CCSCCCC(O)=O)c1; COCc1cccc(C
    [CH](O)CC[CH]2[CH](O)C[CH](O)[CH]2CCSCCC
    C(O)=O)c1; OC1CC(O)C(CCC(O)Cc2cccc(COC)c
    2)C1CCSCCCC(=O)O; COCc1cccc(c1)CC(CCC2C(
    CC(C2CCSCCCC(=O)O)O)O)O; COCc1cccc(c1)C[
    C@H](CC[C@H]2[C@@H](C[C@@H]([C@@H]2CCSCC
    CC(=O)O)O)O)O    		 4-({2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]butyl}cyclopentyl]ethyl}sulfanyl)butanoic acid
    43544
    Z2D
    ZINC000000897147    		 2 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    11H,1H2/t2-,3-,4-,5-,6+/m
    0/s1;
    WQZGKKKJIJFFOK-GKFJPSPNSA-N    		 C(C1C(C(C(C(O1)O)O)O)O)O; OC[C@@H]1O[C@@
    H](O)[C@@H](O)[C@@H](O)[C@H]1O; OC[CH]1O
    [CH](O)[CH](O)[CH](O)[CH]1O; C([C@H]1[C@
    @H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O; O
    C1C(O)C(OC(O)C1O)CO    		 alpha-L-allopyranose;
    alpha-L-allose;
    L-allose;
    allose
    43545
    Z2F
    ZINC000045235862    		 4 C7 H6 N2 O2 S2 InChI=1S/C7H6N2O2S2/c8-13
    (10,11)5-1-2-6-7(3-5)12-4
    -9-6/h1-4H,(H2,8,10,11);
    KRRLILAOGRCMFH-UHFFFAOYSA-N    		 c1cc2c(cc1S(=O)(=O)N)scn2; N[S](=O)(=O)c
    1ccc2ncsc2c1; NS(=O)(=O)c1ccc2ncsc2c1    		 1,3-benzothiazole-6-sulfonamide
    43546
    Z2M
    ZINC000095920791    		 1 C13 H11 N3 O InChI=1S/C13H11N3O/c1-2-1
    0(17-7-1)9-5-6-14-13-11(9
    )12(15-16-13)8-3-4-8/h1-2
    ,5-8H,3-4H2,(H,14,15,16);
    CVODVHVJEVVKKB-UHFFFAOYSA-N    		 C1CC1c2n[nH]c3nccc(c4occc4)c23; n3c(c2c(
    c1occc1)ccnc2n3)C4CC4; c1cc(oc1)c2ccnc3c
    2c(n[nH]3)C4CC4    		 3-cyclopropyl-4-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridine
    43547
    Z2O    		 1 C20 H26 Cl F N4 O5 InChI=1S/C20H26ClFN4O5/c2
    1-16-2-1-15(8-17(16)22)23
    -19(30)14-7-13(12-27)9-26
    (10-14)20(31)25-5-3-24(4-
    6-25)11-18(28)29/h1-2,8,1
    3-14,27H,3-7,9-12H2,(H,23
    ,30)(H,28,29)/t13-,14+/m1
    /s1;
    CDXSZJHTSAQVKF-KGLIPLIRSA-N    		 c1cc(c(cc1NC(=O)C2CC(CN(C2)C(=O)N3CCN(CC
    3)CC(=O)O)CO)F)Cl; OC[C@@H]1C[C@@H](CN(C
    1)C(=O)N2CCN(CC2)CC(O)=O)C(=O)Nc3ccc(Cl)
    c(F)c3; OC(=O)CN1CCN(CC1)C(=O)N1CC(CC(CO
    )C1)C(=O)Nc1ccc(Cl)c(F)c1; OC[CH]1C[CH](
    CN(C1)C(=O)N2CCN(CC2)CC(O)=O)C(=O)Nc3ccc
    (Cl)c(F)c3; c1cc(c(cc1NC(=O)[C@H]2C[C@H]
    (CN(C2)C(=O)N3CCN(CC3)CC(=O)O)CO)F)Cl    		 {4-[(3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(hydroxymethyl)piperidine-1-carbonyl]piperazin-1-yl}acetic acid
    43548
    Z2T
    CHEMBL1738940
    ZINC000066156452    		 1 C13 H17 Cl O7 InChI=1S/C13H17ClO7/c1-20
    -5-2-6(9(16)7(14)3-5)13-1
    2(19)11(18)10(17)8(4-15)2
    1-13/h2-3,8,10-13,15-19H,
    4H2,1H3/t8-,10-,11+,12-,1
    3+/m1/s1;
    MBLREHINSXJTTD-ZMHPAJMFSA-N    		 COc1cc(c(c(c1)Cl)O)C2C(C(C(C(O2)CO)O)O)O
    ; COc1cc(c(c(c1)Cl)O)[C@H]2[C@@H]([C@H](
    [C@@H]([C@H](O2)CO)O)O)O; COc1cc(Cl)c(O)
    c(c1)[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O;
    Clc1cc(OC)cc(c1O)C2OC(CO)C(O)C(O)C2O; C
    Oc1cc(Cl)c(O)c(c1)[C@@H]2O[C@H](CO)[C@@H
    ](O)[C@H](O)[C@H]2O    		 (1S)-1,5-anhydro-1-(3-chloro-2-hydroxy-5-methoxyphenyl)-D-glucitol
    43549
    Z2V    		 1 C22 H28 N2 O5 InChI=1S/C22H28N2O5/c1-13
    -11-22(2,24-21(29)15-6-4-
    3-5-7-15)12-16(20(13)28)1
    7(25)8-14-9-18(26)23-19(2
    7)10-14/h3-7,13-14,16-17,
    25H,8-12H2,1-2H3,(H,24,29
    )(H,23,26,27)/t13-,16-,17
    +,22+/m0/s1;
    HNMIURKVBYLOSU-NYGMARBTSA-N    		 CC1CC(CC(C1=O)C(CC2CC(=O)NC(=O)C2)O)(C)N
    C(=O)c3ccccc3; C[C@H]1C[C@@](C[C@H](C1=O
    )[C@@H](CC2CC(=O)NC(=O)C2)O)(C)NC(=O)c3c
    cccc3; C[C@H]1C[C@](C)(C[C@@H]([C@H](O)C
    C2CC(=O)NC(=O)C2)C1=O)NC(=O)c3ccccc3; C[
    CH]1C[C](C)(C[CH]([CH](O)CC2CC(=O)NC(=O)
    C2)C1=O)NC(=O)c3ccccc3; O=C1CC(CC(O)C2CC
    (C)(NC(=O)c3ccccc3)CC(C)C2=O)CC(=O)N1    		 N-[(1R,3S,4R,5S)-3-{(1R)-2-[(2R,4r,6S)-2,6-dihydroxypiperidin-4-yl]-1-hydroxyethyl}-4-hydroxy-1,5-dimethylcyclohexyl]benzamide
    43550
    Z2Z
    ZINC000039140297    		 4 C10 H9 N O2 S InChI=1S/C10H9NO2S/c1-14(
    12,13)9-6-2-4-8-5-3-7-11-
    10(8)9/h2-7H,1H3;
    RPUNNHCLJDHINC-UHFFFAOYSA-N    		 CS(=O)(=O)c1cccc2cccnc12; CS(=O)(=O)c1cc
    cc2c1nccc2; C[S](=O)(=O)c1cccc2cccnc12    		 8-(methanesulfonyl)quinoline
    43551
    Z30
    ZINC000000390033    		 1 C12 H20 N4 O InChI=1S/C12H20N4O/c1-12(
    2,3)7-4-5-9-8(6-7)10(16-1
    5-9)11(17)14-13/h7H,4-6,1
    3H2,1-3H3,(H,14,17)(H,15,
    16)/t7-/m1/s1;
    WPAHESSOUBKEIY-SSDOTTSWSA-N    		 CC(C)(C)C1CCc2c(c(n[nH]2)C(=O)NN)C1; CC(
    C)(C)[CH]1CCc2[nH]nc(C(=O)NN)c2C1; O=C(c
    1nnc2c1CC(CC2)C(C)(C)C)NN; CC(C)(C)[C@@H
    ]1CCc2[nH]nc(C(=O)NN)c2C1; CC(C)(C)[C@@H
    ]1CCc2c(c(n[nH]2)C(=O)NN)C1    		 (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
    43552
    Z31
    CHEMBL2377861
    ZINC000095920617    		 1 C17 H15 N3 O S InChI=1S/C17H15N3OS/c1-2-
    9-19-17-20-16(18)15(22-17
    )14(21)13-8-7-11-5-3-4-6-
    12(11)10-13/h2-8,10H,1,9,
    18H2,(H,19,20);
    NWVQKPQYUAHOFK-UHFFFAOYSA-N    		 C=CCNc1nc(c(s1)C(=O)c2ccc3ccccc3c2)N; O=
    C(c1sc(nc1N)NC/C=C)c3cc2ccccc2cc3; Nc1nc
    (NCC=C)sc1C(=O)c2ccc3ccccc3c2    		 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](naphthalen-2-yl)methanone
    43553
    Z34
    CHEMBL73193
    ZINC000001902827    		 1 C25 H24 F2 N6 O5 InChI=1S/C25H24F2N6O5/c1-
    32-9-8-30-23(32)14-4-3-5-
    15(10-14)37-24-19(26)21(3
    3(2)12-18(35)36)20(27)25(
    31-24)38-17-11-13(22(28)2
    9)6-7-16(17)34/h3-7,10-11
    ,34H,8-9,12H2,1-2H3,(H3,2
    8,29)(H,35,36);
    NPNSVNGQJGRSNR-UHFFFAOYSA-N    		 [H]/N=C(\c1ccc(c(c1)Oc2c(c(c(c(n2)Oc3ccc
    c(c3)C4=NCCN4C)F)N(C)CC(=O)O)F)O)/N; CN1
    CCN=C1c2cccc(Oc3nc(Oc4cc(ccc4O)C(N)=N)c(
    F)c(N(C)CC(O)=O)c3F)c2; O=C(O)CN(c2c(F)c
    (nc(Oc1cc(C(=[N@H])N)ccc1O)c2F)Oc4cc(C3=
    NCCN3C)ccc4)C; [H]N=C(c1ccc(c(c1)Oc2c(c(
    c(c(n2)Oc3cccc(c3)C4=NCCN4C)F)N(C)CC(=O)
    O)F)O)N    		 N-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-3,5-DIFLUORO-6-[3-(4,5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDIN-4-YL]-N-METHYLGLYCINE
    43554
    Z3A
    CHEMBL4447360    		 1 C18 H20 N4 O3 InChI=1S/C18H20N4O3/c1-11
    (24)15(10-23)21-17-14(18(
    19)25)8-20-22-9-13(7-16(1
    7)22)12-5-3-2-4-6-12/h2-9
    ,11,15,21,23-24H,10H2,1H3
    ,(H2,19,25)/t11-,15-/m1/s
    1;
    PRWQQLFMBINSAW-IAQYHMDHSA-N    		 C[CH](O)[CH](CO)Nc1c2cc(cn2ncc1C(N)=O)c3
    ccccc3; C[C@@H](O)[C@@H](CO)Nc1c2cc(cn2n
    cc1C(N)=O)c3ccccc3; CC(C(CO)Nc1c2cc(cn2n
    cc1C(=O)N)c3ccccc3)O; O=C(c1cnn2c(c1NC(C
    O)C(O)C)cc(c2)c3ccccc3)N; C[C@H]([C@@H](
    CO)Nc1c2cc(cn2ncc1C(=O)N)c3ccccc3)O    		 4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
    43555
    Z3D    		 2 C13 H25 N O9 InChI=1S/C13H25NO9/c14-5-
    1-4(2-15)12(10(20)7(5)17)
    23-13-11(21)9(19)8(18)6(3
    -16)22-13/h4-13,15-21H,1-
    3,14H2/t4-,5+,6-,7+,8-,9+
    ,10-,11-,12-,13-/m1/s1;
    IURYEWAUXBUYIM-BTADNHFESA-N    		 N[CH]1C[CH](CO)[CH](O[CH]2O[CH](CO)[CH](
    O)[CH](O)[CH]2O)[CH](O)[CH]1O; OCC1CC(N)
    C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O; C1C(C(C(
    C(C1N)O)O)OC2C(C(C(C(O2)CO)O)O)O)CO; C1[
    C@@H]([C@H]([C@@H]([C@H]([C@H]1N)O)O)O[C
    @@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O
    )O)CO; N[C@H]1C[C@H](CO)[C@@H](O[C@H]2O[
    C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O
    )[C@H]1O    		 (1R,2R,3S,4S,6R)-4-amino-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucopyranoside
    43556
    Z3E
    ZINC000000402724    		 0 C11 H15 N O3 InChI=1S/C11H15NO3/c1-8(1
    0(12)11(13)14)15-7-9-5-3-
    2-4-6-9/h2-6,8,10H,7,12H2
    ,1H3,(H,13,14)/t8-,10+/m1
    /s1;
    ONOURAAVVKGJNM-SCZZXKLOSA-N    		 C[C@@H](OCc1ccccc1)[C@H](N)C(O)=O; O=C(O
    )C(N)C(OCc1ccccc1)C; CC(C(C(=O)O)N)OCc1c
    cccc1; C[C@H]([C@@H](C(=O)O)N)OCc1ccccc1
    ; C[CH](OCc1ccccc1)[CH](N)C(O)=O    		 O-benzyl-L-threonine
    43557
    Z3F    		 1 C18 H24 Cl F N4 O2 InChI=1S/C18H24ClFN4O2/c1
    -22-7-9-23(10-8-22)18(26)
    24-6-2-3-13(12-24)17(25)2
    1-14-4-5-15(19)16(20)11-1
    4/h4-5,11,13H,2-3,6-10,12
    H2,1H3,(H,21,25)/t13-/m0/
    s1;
    KORUUSLMTDCGIB-ZDUSSCGKSA-N    		 CN1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3c
    cc(Cl)c(F)c3; CN1CCN(CC1)C(=O)N2CCC[CH](
    C2)C(=O)Nc3ccc(Cl)c(F)c3; CN1CCN(CC1)C(=
    O)N2CCCC(C2)C(=O)Nc3ccc(c(c3)F)Cl; CN1CC
    N(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(c(
    c3)F)Cl; O=C(N1CCN(C)CC1)N1CCCC(C1)C(=O)
    Nc1ccc(Cl)c(F)c1    		 (3S)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
    43558
    Z3H
    ZINC000048903494    		 2 C10 H13 N O3 S InChI=1S/C10H13NO3S/c1-15
    (12,13)11-9-6-7-14-10-5-3
    -2-4-8(9)10/h2-5,9,11H,6-
    7H2,1H3/t9-/m1/s1;
    GLQMCOZZWSNYPN-SECBINFHSA-N    		 CS(=O)(=O)NC1CCOc2ccccc21; C[S](=O)(=O)N
    [CH]1CCOc2ccccc12; C[S](=O)(=O)N[C@@H]1C
    COc2ccccc12; CS(=O)(=O)N[C@@H]1CCOc2c1cc
    cc2; CS(=O)(=O)NC1CCOc2c1cccc2    		 N-[(4R)-3,4-dihydro-2H-1-benzopyran-4-yl]methanesulfonamide
    43559
    Z3J
    CHEMBL5079632    		 2 C23 H24 N2 O5 InChI=1S/C23H24N2O5/c1-24
    -22(28)20-19-16(10-25-9-8
    -23(11-25)12-29-13-23)17(
    27)6-7-18(19)30-21(20)14-
    2-4-15(26)5-3-14/h2-7,26-
    27H,8-13H2,1H3,(H,24,28);
    VXMQXQJRVCOGAY-UHFFFAOYSA-N    		 CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c1
    2)c5ccc(O)cc5; CNC(=O)c1c2c(ccc(c2CN3CCC
    4(C3)COC4)O)oc1c5ccc(cc5)O; CNC(=O)c1c2c
    (oc1c1ccc(O)cc1)ccc(O)c2CN1CCC2(C1)COC2    		 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide
    43560
    Z3K    		 1 C12 H19 N O10 S InChI=1S/C12H19NO10S/c1-5
    (14)20-4-8-9(17)10(21-6(2
    )15)11(22-7(3)16)12(23-8)
    24(13,18)19/h8-12,17H,4H2
    ,1-3H3,(H2,13,18,19)/t8-,
    9-,10+,11-,12+/m1/s1;
    BMAFGBMWLRBIND-ZIQFBCGOSA-N    		 CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H
    ](OC(C)=O)[C@@H]1O)[S](N)(=O)=O; CC(=O)O
    CC1C(C(C(C(O1)S(=O)(=O)N)OC(=O)C)OC(=O)C
    )O; CC(=O)OC[CH]1O[CH]([CH](OC(C)=O)[CH]
    (OC(C)=O)[CH]1O)[S](N)(=O)=O; O=S(=O)(N)
    C1OC(C(O)C(OC(=O)C)C1OC(=O)C)COC(=O)C; C
    C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](
    O1)S(=O)(=O)N)OC(=O)C)OC(=O)C)O    		 (1S)-2,3,6-tri-O-acetyl-1,5-anhydro-1-sulfamoyl-D-glucitol
    43561
    Z3L
    ZINC000034621020    		 1 C14 H20 O10 InChI=1S/C14H20O10/c1-6(1
    5)20-5-10-11(21-7(2)16)12
    (22-8(3)17)13(14(19)24-10
    )23-9(4)18/h10-14,19H,5H2
    ,1-4H3/t10-,11+,12+,13-,1
    4-/m1/s1;
    IEOLRPPTIGNUNP-MBJXGIAVSA-N    		 O=C(OCC1OC(O)C(OC(=O)C)C(OC(=O)C)C1OC(=O
    )C)C; CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]
    ([C@@H](O1)O)OC(=O)C)OC(=O)C)OC(=O)C; CC
    (=O)OC[C@H]1O[C@@H](O)[C@H](OC(C)=O)[C@@
    H](OC(C)=O)[C@H]1OC(C)=O; CC(=O)OC[CH]1O
    [CH](O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC
    (C)=O; CC(=O)OCC1C(C(C(C(O1)O)OC(=O)C)OC
    (=O)C)OC(=O)C    		 2,3,4,6-tetra-O-acetyl-beta-D-galactopyranose
    43562
    Z3N    		 2 C30 H34 F3 N5 O InChI=1S/C30H34F3N5O/c1-1
    9-6-5-9-37(15-19)16-21-10
    -24-25(26(11-21)30(31,32)
    33)17-38(27(24)39)23-8-4-
    7-22(12-23)29(13-20(2)14-
    29)28-35-34-18-36(28)3/h4
    ,7-8,10-12,18-20H,5-6,9,1
    3-17H2,1-3H3/t19-,20-,29+
    /m0/s1;
    HUOLMBXGHHSYHC-QWQFASRJSA-N    		 CC1CCCN(C1)Cc2cc3c(c(c2)C(F)(F)F)CN(C3=O
    )c4cccc(c4)C5(CC(C5)C)c6nncn6C; C[CH]1CC
    CN(C1)Cc2cc3C(=O)N(Cc3c(c2)C(F)(F)F)c4cc
    cc(c4)[C]5(C[CH](C)C5)c6nncn6C; C[C@H]1C
    CCN(C1)Cc2cc3C(=O)N(Cc3c(c2)C(F)(F)F)c4c
    ccc(c4)[C@@]5(C[C@@H](C)C5)c6nncn6C; Cn1
    cnnc1C1(CC(C)C1)c1cc(ccc1)N1Cc2c(cc(cc2C
    (F)(F)F)CN2CCCC(C)C2)C1=O; C[C@H]1CCCN(C
    1)Cc2cc3c(c(c2)C(F)(F)F)CN(C3=O)c4cccc(c
    4)C5(CC(C5)C)c6nncn6C    		 2-{3-[(1s,3R)-3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]phenyl}-6-{[(3S)-3-methylpiperidin-1-yl]methyl}-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
    43563
    Z3O    		 2 C15 H18 N2 InChI=1S/C15H18N2/c1-12-6
    -8-17(9-7-12)11-13-10-16-
    15-5-3-2-4-14(13)15/h2-6,
    8,10,12-13H,7,9,11H2,1H3/
    t12-,13+/m0/s1;
    WHQXGKWROUWUGC-QWHCGFSZSA-N    		 CC1CCN(C=C1)CC2C=Nc3c2cccc3; C[C@@H]1CCN
    (C[C@H]2C=Nc3ccccc23)C=C1; CC1C=CN(CC2C=
    Nc3ccccc23)CC1; C[C@@H]1CCN(C=C1)CC2C=Nc
    3c2cccc3; C[CH]1CCN(C[CH]2C=Nc3ccccc23)C
    =C1    		 (3S)-3-{[(4R)-4-methyl-3,4-dihydropyridin-1(2H)-yl]methyl}-3H-indole
    43564
    Z3P
    ZINC000145743383    		 3 C9 H15 O7 P InChI=1S/C9H15O7P/c10-7(1
    1)1-4-17(16,5-2-8(12)13)6
    -3-9(14)15/h1-6H2,(H,10,1
    1)(H,12,13)(H,14,15);
    XJGZCDJZBUBTKW-UHFFFAOYSA-N    		 OC(=O)CC[P](=O)(CCC(O)=O)CCC(O)=O; O=C(O
    )CCP(=O)(CCC(=O)O)CCC(=O)O; C(CP(=O)(CCC
    (=O)O)CCC(=O)O)C(=O)O    		 3,3',3''-phosphoryltripropanoic acid
    43565
    Z3Q
    ZINC000035928963    		 0 C10 H18 N4 O6 InChI=1S/C10H18N4O6/c1-5(
    16)13-7-9(18)8(17)6(4-15)
    20-10(7)19-3-2-12-14-11/h
    6-10,15,17-18H,2-4H2,1H3,
    (H,13,16)/t6-,7-,8-,9-,10
    -/m1/s1;
    DHQJPCIPZHPDSL-VVULQXIFSA-N    		 O=C(NC1C(O)C(O)C(OC1OCC\N=[N+]=[N-])CO)C
    ; CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H
    ]1OCCN=[N+]=[N-])CO)O)O; CC(=O)N[CH]1[CH
    ](O)[CH](O)[CH](CO)O[CH]1OCCN=[N+]=[N-];
    CC(=O)NC1C(C(C(OC1OCCN=[N+]=[N-])CO)O)O
    ; CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](
    CO)O[C@H]1OCCN=[N+]=[N-]    		 2-azidoethyl 2-acetamido-2-deoxy-beta-D-glucopyranoside;
    2-azidoethyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside;
    2-azidoethyl 2-acetamido-2-deoxy-beta-D-glucoside;
    2-azidoethyl 2-acetamido-2-deoxy-D-glucoside;
    2-azidoethyl 2-acetamido-2-deoxy-glucoside
    43566
    Z3R
    CHEMBL2069711
    ZINC000038247838    		 2 C11 H8 N2 O2 S3 InChI=1S/C11H8N2O2S3/c12-
    18(14,15)10-5-7(6-16-10)1
    1-13-8-3-1-2-4-9(8)17-11/
    h1-6H,(H2,12,14,15);
    GKGZVFYMXSXLJJ-UHFFFAOYSA-N    		 N[S](=O)(=O)c1scc(c1)c2sc3ccccc3n2; O=S(
    =O)(N)c3scc(c1nc2ccccc2s1)c3; c1ccc2c(c1
    )nc(s2)c3cc(sc3)S(=O)(=O)N    		 4-(1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
    43567
    Z3U
    ZINC000003860367    		 0 C6 H12 O4 InChI=1S/C6H12O4/c1-3-6(9
    )4(7)2-5(8)10-3/h3-9H,2H2
    ,1H3/t3-,4+,5-,6-/m1/s1;
    FDWRIIDFYSUTDP-JGWLITMVSA-N    		 OC1C(OC(O)CC1O)C; C[CH]1O[CH](O)C[CH](O)
    [CH]1O; C[C@@H]1[C@H]([C@H](C[C@@H](O1)O
    )O)O; C[C@H]1O[C@@H](O)C[C@H](O)[C@@H]1O
    ; CC1C(C(CC(O1)O)O)O    		 beta-D-Digitoxopyranose;
    beta-D-Digitoxose;
    2,6-dideoxy-beta-D-ribo-hexopyranose;
    2,6-dideoxy-beta-D-allopyranose;
    2,6-dideoxy-beta-D-altropyranose;
    D-Digitoxose;
    Digitoxose
    43568
    Z3V    		 1 C4 H11 N S InChI=1S/C4H11NS/c1-2-5-3
    -4-6/h5-6H,2-4H2,1H3;
    KMTRYVQPHVFAFJ-UHFFFAOYSA-N    		 CCNCCS 2-(ethylamino)ethane-1-thiol
    43569
    Z41
    CHEMBL87852
    ZINC000040164684    		 10 C35 H68 O5 InChI=1S/C35H68O5/c1-3-5-
    7-9-11-13-15-17-19-21-23-
    25-27-29-34(37)39-32-33(3
    1-36)40-35(38)30-28-26-24
    -22-20-18-16-14-12-10-8-6
    -4-2/h33,36H,3-32H2,1-2H3
    /t33-/m0/s1;
    JEJLGIQLPYYGEE-XIFFEERXSA-N    		 CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC
    CCCCCCCC; O=C(OC(CO)COC(=O)CCCCCCCCCCCCC
    CC)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)
    OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC; CCCCCC
    CCCCCCCCCC(=O)OC[CH](CO)OC(=O)CCCCCCCCCC
    CCCCC    		 (2S)-3-hydroxypropane-1,2-diyl dihexadecanoate
    43570
    Z46    		 1 C11 H18 N4 O InChI=1S/C11H18N4O/c1-2-3
    -7-4-5-9-8(6-7)10(15-14-9
    )11(16)13-12/h7H,2-6,12H2
    ,1H3,(H,13,16)(H,14,15)/t
    7-/m1/s1;
    WRCCTRXGCPABER-SSDOTTSWSA-N    		 CCC[CH]1CCc2[nH]nc(C(=O)NN)c2C1; CCC[C@@
    H]1CCc2[nH]nc(C(=O)NN)c2C1; CCC[C@@H]1CC
    c2c(c(n[nH]2)C(=O)NN)C1; O=C(c1nnc2c1CC(
    CC2)CCC)NN; CCCC1CCc2c(c(n[nH]2)C(=O)NN)
    C1    		 (5R)-5-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
    43571
    Z47    		 2 C19 H24 O5 InChI=1S/C19H24O5/c20-11-
    16-18(22)19(23)17(21)15(2
    4-16)10-4-8-13-7-3-6-12-5
    -1-2-9-14(12)13/h1-3,5-7,
    9,15-23H,4,8,10-11H2/t15-
    ,16+,17+,18-,19+/m0/s1;
    RCVLTURVGCLYEX-BRIYLRKRSA-N    		 OC[CH]1O[CH](CCCc2cccc3ccccc23)[CH](O)[C
    H](O)[CH]1O; OC[C@H]1O[C@@H](CCCc2cccc3c
    cccc23)[C@H](O)[C@@H](O)[C@H]1O; c1ccc2c
    (c1)cccc2CCC[C@@H]3[C@H]([C@H]([C@@H]([C
    @H](O3)CO)O)O)O; c1ccc2c(c1)cccc2CCCC3C(
    C(C(C(O3)CO)O)O)O    		 (2R,3S,4R,5S,6R)-2-(HYDROXYMETHYL)-6-[3-(NAPHTHALEN-1-YL)PROPYL]OXANE-3,4,5-TRIOL
    43572
    Z48
    CHEMBL565459
    ZINC000044667946    		 3 C24 H23 N5 O2 InChI=1S/C24H23N5O2/c1-16
    -13-26-24(27-19-10-6-3-7-
    11-19)29-22(16)18-12-20(2
    5-14-18)23(31)28-21(15-30
    )17-8-4-2-5-9-17/h2-14,21
    ,25,30H,15H2,1H3,(H,28,31
    )(H,26,27,29)/t21-/m1/s1;
    PFHKAGAZRDERTK-OAQYLSRUSA-N    		 O=C(c3cc(c1nc(ncc1C)Nc2ccccc2)cn3)NC(c4c
    cccc4)CO; Cc1cnc(Nc2ccccc2)nc1c3c[nH]c(c
    3)C(=O)N[CH](CO)c4ccccc4; Cc1cnc(Nc2cccc
    c2)nc1c3c[nH]c(c3)C(=O)N[C@H](CO)c4ccccc
    4; Cc1cnc(nc1c2cc([nH]c2)C(=O)NC(CO)c3cc
    ccc3)Nc4ccccc4; Cc1cnc(nc1c2cc([nH]c2)C(
    =O)N[C@H](CO)c3ccccc3)Nc4ccccc4    		 N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(phenylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
    43573
    Z4I    		 2 C14 H13 F2 N5 O2 InChI=1S/C14H13F2N5O2/c15
    -11(16)13(23)21-20-12(22)
    10-7-18-14(19-8-10)17-6-9
    -4-2-1-3-5-9/h1-5,7-8,11H
    ,6H2,(H,20,22)(H,21,23)(H
    ,17,18,19);
    WAERNYVSQGAOPC-UHFFFAOYSA-N    		 c1ccc(cc1)CNc2ncc(cn2)C(=O)NNC(=O)C(F)F;
    FC(F)C(=O)NNC(=O)c1cnc(NCc2ccccc2)nc1    		 2-(benzylamino)-N'-(difluoroacetyl)pyrimidine-5-carbohydrazide
    43574
    Z4K
    ZINC000141334033    		 1 C6 H12 O9 S InChI=1S/C6H12O9S/c7-1-2-
    3(8)4(9)5(6(10)14-2)15-16
    (11,12)13/h2-10H,1H2,(H,1
    1,12,13)/t2-,3-,4+,5-,6+/
    m1/s1;
    MOGKHCGKIJXABF-DVKNGEFBSA-N    		 C(C1C(C(C(C(O1)O)OS(=O)(=O)O)O)O)O; OC[C
    H]1O[CH](O)[CH](O[S](O)(=O)=O)[CH](O)[CH
    ]1O; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O
    1)O)OS(=O)(=O)O)O)O)O; O=S(=O)(OC1C(O)C(
    O)C(OC1O)CO)O; OC[C@H]1O[C@H](O)[C@H](O[
    S](O)(=O)=O)[C@@H](O)[C@@H]1O    		 2-O-sulfo-alpha-D-glucopyranose;
    2-O-sulfo-alpha-D-glucose;
    2-O-sulfo-D-glucose;
    2-O-sulfo-glucose
    43575
    Z4R    		 2 C7 H14 O5 S InChI=1S/C7H14O5S/c1-11-7
    -5(10)6(13)4(9)3(2-8)12-7
    /h3-10,13H,2H2,1H3/t3-,4-
    ,5+,6+,7+/m1/s1;
    ZMNMYNJXAVTLBM-VEIUFWFVSA-N    		 COC1C(C(C(C(O1)CO)O)S)O; CO[C@H]1O[C@H](
    CO)[C@@H](O)[C@H](S)[C@@H]1O; OC1C(S)C(O
    )C(OC1OC)CO; CO[C@@H]1[C@H]([C@H]([C@@H]
    ([C@H](O1)CO)O)S)O; CO[CH]1O[CH](CO)[CH]
    (O)[CH](S)[CH]1O    		 methyl 3-thio-alpha-D-mannopyranoside
    43576
    Z4S    		 1 C8 H13 N O5 InChI=1S/C8H13NO5/c1-3(10
    )9-5-7(12)6(11)4-2-13-8(5
    )14-4/h4-8,11-12H,2H2,1H3
    ,(H,9,10)/t4-,5-,6-,7-,8-
    /m1/s1;
    PJFUEEUSPVNDFW-FMDGEEDCSA-N    		 O=C(NC2C(O)C(O)C1OC2OC1)C; CC(=O)N[C@@H]
    1[C@@H](O)[C@H](O)[C@H]2CO[C@@H]1O2; CC(
    =O)NC1C(C(C2COC1O2)O)O; CC(=O)N[C@@H]1[C
    @H]([C@@H]([C@H]2CO[C@@H]1O2)O)O; CC(=O)
    N[CH]1[CH](O)[CH](O)[CH]2CO[CH]1O2    		 1,6-anhydro-N-acetyl-beta-D-glucopyranosamine;
    N-[(1R,2S,3R,4R,5R)-2,3-bis(oxidanyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]ethanamide;
    1,6-anhydro-N-acetyl-beta-D-glucosamine;
    1,6-anhydro-N-acetyl-D-glucosamine;
    1,6-anhydro-N-acetyl-glucosamine
    43577
    Z4U    		 2 C6 H12 O4 S InChI=1S/C6H12O4S/c1-9-6-
    5(8)4(7)3(11)2-10-6/h3-8,
    11H,2H2,1H3/t3-,4+,5-,6+/
    m1/s1;
    YRXSBQDFUVBYAI-MOJAZDJTSA-N    		 CO[C@H]1OC[C@@H](S)[C@H](O)[C@H]1O; CO[C
    @@H]1[C@@H]([C@H]([C@@H](CO1)S)O)O; OC1C
    (O)C(S)COC1OC; CO[CH]1OC[CH](S)[CH](O)[C
    H]1O; COC1C(C(C(CO1)S)O)O    		 methyl 4-thio-alpha-D-xylopyranoside
    43578
    Z4V    		 0 C5 H10 O4 S InChI=1S/C5H10O4S/c6-3-2(
    10)1-9-5(8)4(3)7/h2-8,10H
    ,1H2/t2-,3-,4-,5-/m0/s1;
    MFDZOCXKSSGEBR-FCAWWPLPSA-N    		 OC1C(S)COC(O)C1O; O[C@H]1OC[C@H](S)[C@H]
    (O)[C@@H]1O; C1C(C(C(C(O1)O)O)O)S; O[CH]
    1OC[CH](S)[CH](O)[CH]1O; C1[C@@H]([C@@H]
    ([C@@H]([C@H](O1)O)O)O)S    		 4-thio-beta-L-ribopyranose
    43579
    Z4W
    ZINC000001529213    		 0 C5 H10 O5 InChI=1S/C5H10O5/c6-2-1-1
    0-5(9)4(8)3(2)7/h2-9H,1H2
    /t2-,3+,4+,5-/m1/s1;
    SRBFZHDQGSBBOR-MGCNEYSASA-N    		 C1C(C(C(C(O1)O)O)O)O; C1[C@H]([C@@H]([C@
    @H]([C@@H](O1)O)O)O)O; O[CH]1CO[CH](O)[C
    H](O)[CH]1O; O[C@@H]1CO[C@@H](O)[C@@H](O
    )[C@H]1O; OC1C(O)COC(O)C1O    		 beta-D-lyxopyranose;
    beta-D-lyxose;
    D-lyxose;
    lyxose
    43580
    Z4X
    ZINC000096430546    		 1 C11 H14 F N O2 InChI=1S/C11H14FNO2/c1-4-
    15-10-8(11(14)13(2)3)6-5-
    7-9(10)12/h5-7H,4H2,1-3H3;
    BFFKGZZBXHSQPZ-UHFFFAOYSA-N    		 CCOc1c(F)cccc1C(=O)N(C)C; CCOc1c(cccc1F)
    C(=O)N(C)C    		 2-ethoxy-3-fluoro-N,N-dimethylbenzamide
    43581
    Z4Y    		 3 C6 H12 O5 S InChI=1S/C6H12O5S/c7-3-2(
    1-12)11-6(10)5(9)4(3)8/h2
    -10,12H,1H2/t2-,3-,4+,5+,
    6+/m1/s1;
    OMLRWUJGVBOYQP-PQMKYFCFSA-N    		 C(C1C(C(C(C(O1)O)O)O)O)S; OC1C(O)C(OC(O)
    C1O)CS; O[C@H]1O[C@H](CS)[C@@H](O)[C@H](
    O)[C@@H]1O; O[CH]1O[CH](CS)[CH](O)[CH](O
    )[CH]1O; C([C@@H]1[C@H]([C@@H]([C@@H]([C
    @H](O1)O)O)O)O)S    		 6-thio-alpha-D-mannopyranose;
    6-thio-alpha-D-mannose;
    6-thio-D-mannose;
    6-thio-mannose
    43582
    Z50    		 0 C16 H22 N4 O2 S2 InChI=1S/C16H22N4O2S2/c1-
    12-9-20(19-18-12)15-7-13(
    10-23-4-2-16(21)22)6-14(8
    -15)11-24-5-3-17/h6-9H,2-
    5,10-11,17H2,1H3,(H,21,22
    );
    PPTSONMLFVJRDH-UHFFFAOYSA-N    		 Cc1cn(nn1)c2cc(cc(c2)CSCCN)CSCCC(=O)O; C
    c1cn(nn1)c2cc(CSCCN)cc(CSCCC(O)=O)c2    		 3-{[(3-{[(2-aminoethyl)sulfanyl]methyl}-5-(4-methyl-1H-1,2,3-triazol-1-yl)phenyl)methyl]sulfanyl}propanoic acid;
    3-[[3-(2-azanylethylsulfanylmethyl)-5-(4-methyl-1,2,3-triazol-1-yl)phenyl]methylsulfanyl]propanoic acid
    43583
    Z57
    CHEMBL1738941
    ZINC000066166910    		 1 C12 H15 Br O7 InChI=1S/C12H15BrO7/c13-5
    -2-6(15)4(1-7(5)16)12-11(
    19)10(18)9(17)8(3-14)20-1
    2/h1-2,8-12,14-19H,3H2/t8
    -,9-,10+,11-,12+/m1/s1;
    UXXJNKKJRCGMAK-ZIQFBCGOSA-N    		 c1c(c(cc(c1O)Br)O)[C@H]2[C@@H]([C@H]([C@
    @H]([C@H](O2)CO)O)O)O; c1c(c(cc(c1O)Br)O
    )C2C(C(C(C(O2)CO)O)O)O; OC[CH]1O[CH]([CH
    ](O)[CH](O)[CH]1O)c2cc(O)c(Br)cc2O; Brc1
    c(O)cc(c(O)c1)C2OC(CO)C(O)C(O)C2O; OC[C@
    H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2cc
    (O)c(Br)cc2O    		 (1S)-1,5-anhydro-1-(4-bromo-2,5-dihydroxyphenyl)-D-glucitol
    43584
    Z59
    ZINC000058650851    		 1 C19 H22 N2 O4 S InChI=1S/C19H22N2O4S/c22-
    16(18(24)20-12-14-8-5-11-
    26-14)17(23)19(25)21-10-4
    -9-15(21)13-6-2-1-3-7-13/
    h1-3,5-8,11,15-17,22-23H,
    4,9-10,12H2,(H,20,24)/t15
    -,16-,17-/m1/s1;
    IJWSOCHVNGQZGZ-BRWVUGGUSA-N    		 O[C@H]([C@@H](O)C(=O)N1CCC[C@@H]1c2ccccc
    2)C(=O)NCc3sccc3; O[CH]([CH](O)C(=O)N1CC
    C[CH]1c2ccccc2)C(=O)NCc3sccc3; c1ccc(cc1
    )C2CCCN2C(=O)C(C(C(=O)NCc3cccs3)O)O; c1c
    cc(cc1)[C@H]2CCCN2C(=O)[C@@H]([C@H](C(=O
    )NCc3cccs3)O)O    		 (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)butanamide
    43585
    Z5A
    DB03845    		 2 C20 H24 N10 O22 P5 InChI=1S/C20H29N10O22P5/c
    1-8-3-29(20(34)26-18(8)33
    )12-2-9(27-28-22)10(47-12
    )4-45-53(35,36)49-55(39,4
    0)51-57(43,44)52-56(41,42
    )50-54(37,38)46-5-11-14(3
    1)15(32)19(48-11)30-7-25-
    13-16(21)23-6-24-17(13)30
    /h3,6-7,9-12,14-15,19,31-
    32H,2,4-5H2,1H3,(H,35,36)
    (H,37,38)(H,39,40)(H,41,4
    2)(H,43,44)(H2,21,23,24)(
    H,26,33,34)/p-5/t9-,10+,1
    1+,12+,14+,15+,19+/m0/s1;
    QNIWSXQXLJIUJW-SLFMBYJQSA-I    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)([O-]
    )OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(
    =O)([O-])OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
    )N=[N+]=[N-]; CC1=CN([C@H]2C[C@H](N=[N+]
    =[N-])[C@@H](CO[P]([O-])(=O)O[P]([O-])(=
    O)O[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])
    (=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cn
    c5c(N)ncnc45)O2)C(=O)NC1=O; CC1=CN([CH]2
    C[CH](N=[N+]=[N-])[CH](CO[P]([O-])(=O)O[
    P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)
    O[P]([O-])(=O)OC[CH]3O[CH]([CH](O)[CH]3O
    )n4cnc5c(N)ncnc45)O2)C(=O)NC1=O; CC1=CN(
    C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O
    )([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O
    -])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@
    H](O3)n4cnc5c4ncnc5N)O)O)N=[N+]=[N-]    		 P1-(5'-ADENOSYL)P5-(5'-(3'AZIDO-3'-DEOXYTHYMIDYL))PENTAPHOSPHATE
    43586
    Z5C
    ZINC000085222241    		 6 C6 H8 N2 O3 InChI=1S/C6H8N2O3/c1-10-3
    -4-2-5(6(7)9)8-11-4/h2H,3
    H2,1H3,(H2,7,9);
    XJISISZPFKFZEU-UHFFFAOYSA-N    		 COCc1cc(no1)C(=O)N; COCc1onc(c1)C(N)=O;
    O=C(N)c1cc(COC)on1    		 5-(methoxymethyl)-1,2-oxazole-3-carboxamide
    43587
    Z5D    		 1 C24 H18 N4 O4 S InChI=1S/C24H18N4O4S/c29-
    23(30)20(14-19-8-4-5-9-22
    (19)28(31)32)26-27-24-25-
    21(15-33-24)18-12-10-17(1
    1-13-18)16-6-2-1-3-7-16/h
    1-13,15H,14H2,(H,25,27)(H
    ,29,30)/b26-20+;
    JKEOZOHBIPDTTJ-LHLOQNFPSA-N    		 OC(=O)C(Cc1ccccc1[N+]([O-])=O)=NNc2scc(n
    2)c3ccc(cc3)c4ccccc4; OC(=O)/C(Cc1ccccc1
    [N+]([O-])=O)=N/Nc2scc(n2)c3ccc(cc3)c4cc
    ccc4; c1ccc(cc1)c2ccc(cc2)c3csc(n3)N/N=C
    (\Cc4ccccc4[N+](=O)[O-])/C(=O)O; c1ccc(c
    c1)c2ccc(cc2)c3csc(n3)NN=C(Cc4ccccc4[N+]
    (=O)[O-])C(=O)O; [O-][N+](=O)c1ccccc1C/C
    (=N\Nc1nc(cs1)c1ccc(cc1)c1ccccc1)C(=O)O    		 (2E)-2-{2-[4-([1,1'-biphenyl]-4-yl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
    43588
    Z5G
    CHEMBL1449663
    ZINC000002922863    		 3 C16 H14 Cl N O3 S InChI=1S/C16H14ClNO3S/c17
    -10-7-5-9(6-8-10)14(19)18
    -15-13(16(20)21)11-3-1-2-
    4-12(11)22-15/h5-8H,1-4H2
    ,(H,18,19)(H,20,21);
    DUJFDTGMUKWELI-UHFFFAOYSA-N    		 OC(=O)c1c2CCCCc2sc1NC(=O)c3ccc(Cl)cc3; C
    lc1ccc(cc1)C(=O)Nc1sc2CCCCc2c1C(=O)O; c1
    cc(ccc1C(=O)Nc2c(c3c(s2)CCCC3)C(=O)O)Cl    		 2-(4-chlorobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
    43589
    Z5H    		 1 C21 H25 N3 O S InChI=1S/C21H25N3OS/c1-16
    -7-9-17(10-8-16)21(11-3-4
    -12-21)20-22-19(25-23-20)
    15-24(2)14-18-6-5-13-26-1
    8/h5-10,13H,3-4,11-12,14-
    15H2,1-2H3;
    GPXYCFQNEZDPGQ-UHFFFAOYSA-N    		 Cc1ccc(cc1)C2(CCCC2)c3nc(on3)CN(C)Cc4ccc
    s4; CN(Cc1onc(n1)C2(CCCC2)c3ccc(C)cc3)Cc
    4sccc4; CN(Cc1nc(no1)C1(CCCC1)c1ccc(C)cc
    1)Cc1cccs1    		 N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-[(thiophen-2-yl)methyl]methanamine
    43590
    Z5I    		 1 C11 H9 N O2 InChI=1S/C11H9NO2/c13-11(
    14)6-5-8-7-12-10-4-2-1-3-
    9(8)10/h1-7,12H,(H,13,14)
    /b6-5+;
    PLVPPLCLBIEYEA-AATRIKPKSA-N    		 c1ccc2c(c1)c(c[nH]2)C=CC(=O)O; c1ccc2c(c
    1)c(c[nH]2)/C=C/C(=O)O; OC(=O)C=Cc1c[nH]
    c2ccccc12; OC(=O)\C=C\c1c[nH]c2ccccc12    		 (~{E})-3-(1~{H}-indol-3-yl)prop-2-enoic acid
    43591
    Z5J
    ZINC000002046819    		 0 C6 H12 O4 InChI=1S/C6H12O4/c1-3-6(9
    )4(7)2-5(8)10-3/h3-9H,2H2
    ,1H3/t3-,4-,5-,6-/m0/s1;
    FDWRIIDFYSUTDP-BXKVDMCESA-N    		 OC1C(OC(O)CC1O)C; C[CH]1O[CH](O)C[CH](O)
    [CH]1O; C[C@@H]1O[C@H](O)C[C@H](O)[C@H]1
    O; C[C@H]1[C@@H]([C@H](CC(O1)O)O)O; CC1C
    (C(CC(O1)O)O)O    		 beta-L-Olivopyranose;
    beta-L-Olivose;
    2,6-dideoxy-beta-L-arabino-hexopyranose;
    2,6-dideoxy-beta-L-glucopyranose;
    2,6-dideoxy-beta-L-mannopyranose;
    2-deoxy-beta-L-quinovopyranose;
    2-deoxy-beta-L-rhamnoopyranose;
    L-Olivose;
    Olivose
    43592
    Z5K
    CHEMBL3087815    		 3 C13 H19 F3 N2 O2 S InChI=1S/C13H19F3N2O2S/c1
    -3-18(4-2)9-8-17-21(19,20
    )12-7-5-6-11(10-12)13(14,
    15)16/h5-7,10,17H,3-4,8-9
    H2,1-2H3;
    LCVUXYUASXEIMC-UHFFFAOYSA-N    		 CCN(CC)CCNS(=O)(=O)c1cccc(c1)C(F)(F)F; C
    CN(CC)CCN[S](=O)(=O)c1cccc(c1)C(F)(F)F;
    O=S(=O)(NCCN(CC)CC)c1cc(ccc1)C(F)(F)F    		 N-[2-(diethylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide
    43593
    Z5L
    ZINC000083291225    		 14 C7 H14 O5 S InChI=1S/C7H14O5S/c1-11-7
    -6(13)5(10)4(9)3(2-8)12-7
    /h3-10,13H,2H2,1H3/t3-,4-
    ,5+,6+,7+/m1/s1;
    VHSKYAXEXJLKPC-VEIUFWFVSA-N    		 CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)
    O)O)S; CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](
    O)[C@@H]1S; CO[CH]1O[CH](CO)[CH](O)[CH](
    O)[CH]1S; SC1C(O)C(O)C(OC1OC)CO; COC1C(C
    (C(C(O1)CO)O)O)S    		 methyl 2-thio-alpha-D-mannopyranoside
    43594
    Z5P
    CHEMBL4525447
    ZINC000002506148    		 4 C10 H11 N3 InChI=1S/C10H11N3/c11-8-9
    -4-1-2-5-10(9)13-7-3-6-12
    -13/h1-7H,8,11H2;
    SJMJUZRSTJBVPG-UHFFFAOYSA-N    		 n1cccn1c2c(cccc2)CN; c1ccc(c(c1)CN)n2ccc
    n2; NCc1ccccc1n2cccn2    		 1-[2-(1H-pyrazol-1-yl)phenyl]methanamine
    43595
    Z5X    		 1 C20 H16 F7 N3 O3 InChI=1S/C20H16F7N3O3/c1-
    28-7-8-30(17(28)31)15-10-
    11(19(22,23)24)9-14(20(25
    ,26)27)16(15)33-18(32)29(
    2)13-5-3-12(21)4-6-13/h3-
    6,9-10H,7-8H2,1-2H3;
    OMLNQKKHSWHSNR-UHFFFAOYSA-N    		 CN1CCN(C1=O)c2cc(cc(c2OC(=O)N(C)c3ccc(cc
    3)F)C(F)(F)F)C(F)(F)F; CN1CCN(C1=O)c2cc(
    cc(c2OC(=O)N(C)c3ccc(F)cc3)C(F)(F)F)C(F)
    (F)F; CN1CCN(c2cc(cc(c2OC(=O)N(C)c2ccc(F
    )cc2)C(F)(F)F)C(F)(F)F)C1=O    		 2-(3-methyl-2-oxoimidazolidin-1-yl)-4,6-bis(trifluoromethyl)phenyl (4-fluorophenyl)methylcarbamate
    43596
    Z5Y    		 2 C24 H19 Cl2 F O3 InChI=1S/C24H19Cl2FO3/c1-
    13(22-19(25)9-10-20(26)24
    (22)27)30-17-8-6-14-2-3-1
    6(7-11-21(28)29)23(15-4-5
    -15)18(14)12-17/h2-3,6-13
    ,15H,4-5H2,1H3,(H,28,29)/
    b11-7+/t13-/m0/s1;
    JHFVJNXUDGWYLT-HJTPGIPUSA-N    		 Fc1c(Cl)ccc(Cl)c1C(C)Oc1cc2c(cc1)ccc(/C=
    C/C(=O)O)c2C1CC1; C[C@@H](c1c(ccc(c1F)Cl
    )Cl)Oc2ccc3ccc(c(c3c2)C4CC4)/C=C/C(=O)O;
    C[C@H](Oc1ccc2ccc(\C=C\C(O)=O)c(C3CC3)c
    2c1)c4c(Cl)ccc(Cl)c4F; CC(c1c(ccc(c1F)Cl
    )Cl)Oc2ccc3ccc(c(c3c2)C4CC4)C=CC(=O)O; C
    [CH](Oc1ccc2ccc(C=CC(O)=O)c(C3CC3)c2c1)c
    4c(Cl)ccc(Cl)c4F    		 (2E)-3-{1-cyclopropyl-7-[(1S)-1-(3,6-dichloro-2-fluorophenyl)ethoxy]naphthalen-2-yl}prop-2-enoic acid
    43597
    Z5Z
    ZINC000084286857    		 1 C9 H15 N3 O S InChI=1S/C9H15N3OS/c1-6-4
    -12(5-7(2)13-6)9-10-8(3)1
    1-14-9/h6-7H,4-5H2,1-3H3/
    t6-,7+;
    UXNQAHCNOXNZAL-KNVOCYPGSA-N    		 C[CH]1CN(C[CH](C)O1)c2snc(C)n2; Cc1nc(sn
    1)N2CC(OC(C2)C)C; Cc1nc(sn1)N2C[C@H](O[C
    @H](C2)C)C; C[C@H]1CN(C[C@@H](C)O1)c2snc
    (C)n2; Cc1nc(sn1)N1CC(C)OC(C)C1    		 (2R,6S)-2,6-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
    43598
    Z60
    CHEMBL2377859
    ZINC000001839490    		 1 C11 H10 Cl N3 O S2 InChI=1S/C11H10ClN3OS2/c1
    -2-5-14-11-15-10(13)9(18-
    11)8(16)6-3-4-7(12)17-6/h
    2-4H,1,5,13H2,(H,14,15);
    KOFQZAVTXLVRJI-UHFFFAOYSA-N    		 Nc1nc(NCC=C)sc1C(=O)c2sc(Cl)cc2; C=CCNc1
    nc(c(s1)C(=O)c2ccc(s2)Cl)N; Clc1sc(cc1)C
    (=O)c2sc(nc2N)NC\C=C    		 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](5-chlorothiophen-2-yl)methanone
    43599
    Z61
    CHEMBL4303562
    ZINC000003860328    		 4 C6 H12 O5 InChI=1S/C6H12O5/c7-2-4-6
    (10)3(8)1-5(9)11-4/h3-10H
    ,1-2H2/t3-,4-,5+,6+/m1/s1;
    PMMURAAUARKVCB-ZXXMMSQZSA-N    		 C1C(C(C(OC1O)CO)O)O; C1[C@H]([C@@H]([C@H
    ](O[C@@H]1O)CO)O)O; OC1C(OC(O)CC1O)CO; O
    C[CH]1O[CH](O)C[CH](O)[CH]1O; OC[C@H]1O[
    C@H](O)C[C@@H](O)[C@@H]1O    		 2-deoxy-alpha-D-arabino-hexopyranose;
    2-deoxy-alpha-D-glucopyranose;
    2-deoxy-alpha-D-mannopyranose
    43600
    Z62
    CHEMBL2377863
    ZINC000002379970    		 1 C13 H12 N4 O3 S InChI=1S/C13H12N4O3S/c1-2
    -6-15-13-16-12(14)11(21-1
    3)10(18)8-4-3-5-9(7-8)17(
    19)20/h2-5,7H,1,6,14H2,(H
    ,15,16);
    LDOOUPSIRAPDLT-UHFFFAOYSA-N    		 [O-][N+](=O)c1cccc(c1)C(=O)c2sc(nc2N)NC\
    C=C; C=CCNc1nc(c(s1)C(=O)c2cccc(c2)[N+](
    =O)[O-])N; Nc1nc(NCC=C)sc1C(=O)c2cccc(c2
    )[N+]([O-])=O    		 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone
    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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