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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
    4801
    3YA
    CHEMBL491104
    ZINC000045506339    		 1 C22 H24 N4 O6 S InChI=1S/C22H24N4O6S/c23-
    22-25-19(30)15-11-14(33-2
    0(15)26-22)4-2-1-3-12-5-7
    -13(8-6-12)18(29)24-16(21
    (31)32)9-10-17(27)28/h5-8
    ,11,16H,1-4,9-10H2,(H,24,
    29)(H,27,28)(H,31,32)(H3,
    23,25,26,30)/t16-/m0/s1;
    KVBZUTNKUVNMNN-INIZCTEOSA-N    		 NC1=NC(=O)c2cc(CCCCc3ccc(cc3)C(=O)N[C@@H
    ](CCC(O)=O)C(O)=O)sc2N1; c1cc(ccc1CCCCc2
    cc3c(s2)NC(=NC3=O)N)C(=O)NC(CCC(=O)O)C(=
    O)O; c1cc(ccc1C(NC(CCC(O)=O)C(O)=O)=O)CC
    CCc2sc3NC(=NC(=O)c3c2)N; c1cc(ccc1CCCCc2
    cc3c(s2)NC(=NC3=O)N)C(=O)N[C@@H](CCC(=O)
    O)C(=O)O; NC1=NC(=O)c2cc(CCCCc3ccc(cc3)C
    (=O)N[CH](CCC(O)=O)C(O)=O)sc2N1    		 N-{4-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl}-L-glutamic acid
    4802
    3YB
    CHEMBL2158681
    ZINC000095580678    		 1 C20 H23 N5 O6 S InChI=1S/C20H23N5O6S/c21-
    20-24-16-12(17(28)25-20)8
    -11(22-16)4-2-1-3-10-7-14
    (32-9-10)18(29)23-13(19(3
    0)31)5-6-15(26)27/h7-9,13
    H,1-6H2,(H,23,29)(H,26,27
    )(H,30,31)(H4,21,22,24,25
    ,28)/t13-/m0/s1;
    VMGGIKVXYOZFJO-ZDUSSCGKSA-N    		 NC1=Nc2[nH]c(CCCCc3csc(c3)C(=O)N[CH](CCC
    (O)=O)C(O)=O)cc2C(=O)N1; O=C(O)C(NC(=O)c
    1scc(c1)CCCCc3cc2C(=O)NC(=Nc2n3)N)CCC(=O
    )O; c1c(csc1C(=O)N[C@@H](CCC(=O)O)C(=O)O
    )CCCCc2cc3c([nH]2)N=C(NC3=O)N; c1c(csc1C
    (=O)NC(CCC(=O)O)C(=O)O)CCCCc2cc3c([nH]2)
    N=C(NC3=O)N; NC1=Nc2[nH]c(CCCCc3csc(c3)C
    (=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1    		 N-({4-[4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-L-glutamic acid
    4803
    3YC
    CHEMBL2158682
    ZINC000095575535    		 1 C20 H23 N5 O6 S InChI=1S/C20H23N5O6S/c21-
    20-24-16-13(18(29)25-20)8
    -11(22-16)3-1-2-4-12-7-10
    (9-32-12)17(28)23-14(19(3
    0)31)5-6-15(26)27/h7-9,14
    H,1-6H2,(H,23,28)(H,26,27
    )(H,30,31)(H4,21,22,24,25
    ,29)/t14-/m0/s1;
    JBVKQLSCSCXKDY-AWEZNQCLSA-N    		 N=2c3nc(CCCCc1cc(C(=O)NC(CCC(O)=O)C(O)=O
    )cs1)cc3C(NC=2N)=O; NC1=Nc2[nH]c(CCCCc3s
    cc(c3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O
    )N1; c1c(csc1CCCCc2cc3c([nH]2)N=C(NC3=O)
    N)C(=O)NC(CCC(=O)O)C(=O)O; c1c(csc1CCCCc
    2cc3c([nH]2)N=C(NC3=O)N)C(=O)N[C@@H](CCC
    (=O)O)C(=O)O; NC1=Nc2[nH]c(CCCCc3scc(c3)
    C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1    		 (S)-2-({5-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]-pyrimidin-6-yl)butyl]thiophene-3-carbonyl}amino)pentanedioic acid
    4804
    3YD
    CHEMBL3086865
    ZINC000103278182    		 1 C18 H25 N5 O6 InChI=1S/C18H25N5O6/c19-1
    8-22-15-11(16(27)23-18)9-
    10(20-15)5-3-1-2-4-6-13(2
    4)21-12(17(28)29)7-8-14(2
    5)26/h9,12H,1-8H2,(H,21,2
    4)(H,25,26)(H,28,29)(H4,1
    9,20,22,23,27)/t12-/m0/s1;
    YFTJOYZLYVUUOD-LBPRGKRZSA-N    		 c1c([nH]c2c1C(=O)NC(=N2)N)CCCCCCC(=O)NC(
    CCC(=O)O)C(=O)O; NC1=Nc2[nH]c(CCCCCCC(=O
    )N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1; N1=C(
    NC(=O)c2cc(nc12)CCCCCCC(=O)NC(C(=O)O)CCC
    (O)=O)N; c1c([nH]c2c1C(=O)NC(=N2)N)CCCCC
    CC(=O)N[C@@H](CCC(=O)O)C(=O)O; NC1=Nc2[n
    H]c(CCCCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O)c
    c2C(=O)N1    		 (S)-2-(7-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)heptanamido)pentanedioic acid
    4805
    3YE
    CHEMBL3086866
    ZINC000103278184    		 1 C19 H27 N5 O6 InChI=1S/C19H27N5O6/c20-1
    9-23-16-12(17(28)24-19)10
    -11(21-16)6-4-2-1-3-5-7-1
    4(25)22-13(18(29)30)8-9-1
    5(26)27/h10,13H,1-9H2,(H,
    22,25)(H,26,27)(H,29,30)(
    H4,20,21,23,24,28)/t13-/m
    0/s1;
    MZFFIVGWDCAMQT-ZDUSSCGKSA-N    		 NC1=Nc2[nH]c(CCCCCCCC(=O)N[CH](CCC(O)=O)
    C(O)=O)cc2C(=O)N1; NC1=Nc2[nH]c(CCCCCCCC
    (=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1;
    c1c([nH]c2c1C(=O)NC(=N2)N)CCCCCCCC(=O)NC
    (CCC(=O)O)C(=O)O; N1=C(NC(=O)c2cc(nc12)C
    CCCCCCC(NC(C(O)=O)CCC(=O)O)=O)N; c1c([nH
    ]c2c1C(=O)NC(=N2)N)CCCCCCCC(=O)N[C@@H](C
    CC(=O)O)C(=O)O    		 (S)-2-(8-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)octanamido)pentanedioic acid
    4806
    3YF
    CHEMBL3628344
    ZINC000116640603    		 1 C19 H21 N5 O6 S InChI=1S/C19H21N5O6S/c20-
    19-23-15-11(16(27)24-19)7
    -10(21-15)3-1-2-9-6-13(31
    -8-9)17(28)22-12(18(29)30
    )4-5-14(25)26/h6-8,12H,1-
    5H2,(H,22,28)(H,25,26)(H,
    29,30)(H4,20,21,23,24,27)
    /t12-/m0/s1;
    UNSSSMUKJOLMJV-LBPRGKRZSA-N    		 c1c(csc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCC
    c2cc3c([nH]2)N=C(NC3=O)N; NC1=Nc2[nH]c(C
    CCc3csc(c3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc
    2C(=O)N1; c1c(csc1C(=O)NC(CCC(=O)O)C(=O)
    O)CCCc2cc3c([nH]2)N=C(NC3=O)N; NC1=Nc2[n
    H]c(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(
    O)=O)cc2C(=O)N1; N=2c3nc(CCCc1cc(sc1)C(=
    O)NC(CCC(O)=O)C(O)=O)cc3C(NC=2N)=O    		 (S)-2-({4-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-propyl]-thiophene-2-carbonyl}-amino)-pentanedioic acid
    4807
    3YG
    CHEMBL3628346
    ZINC000116645807    		 1 C19 H21 N5 O6 S InChI=1S/C19H21N5O6S/c20-
    19-23-15-12(17(28)24-19)7
    -10(21-15)2-1-3-11-6-9(8-
    31-11)16(27)22-13(18(29)3
    0)4-5-14(25)26/h6-8,13H,1
    -5H2,(H,22,27)(H,25,26)(H
    ,29,30)(H4,20,21,23,24,28
    )/t13-/m0/s1;
    RMEHPWHLFJJYTB-ZDUSSCGKSA-N    		 NC1=Nc2[nH]c(CCCc3scc(c3)C(=O)N[C@@H](CC
    C(O)=O)C(O)=O)cc2C(=O)N1; c1c(csc1CCCc2c
    c3c([nH]2)N=C(NC3=O)N)C(=O)N[C@@H](CCC(=
    O)O)C(=O)O; N=1c3c(C(NC=1N)=O)cc(CCCc2cc
    (cs2)C(=O)NC(CCC(=O)O)C(O)=O)n3; c1c(csc
    1CCCc2cc3c([nH]2)N=C(NC3=O)N)C(=O)NC(CCC
    (=O)O)C(=O)O; NC1=Nc2[nH]c(CCCc3scc(c3)C
    (=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1    		 (S)-2-({5-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-propyl]-thiophene-3-carbonyl}-amino)-pentanedioic acid
    4808
    3YH
    CHEMBL140072
    ZINC000002003646    		 4 C23 H19 N5 O4 S InChI=1S/C23H19N5O4S/c24-
    22(25)16-5-3-4-15(12-16)2
    1-19(13-32-28-21)23(29)27
    -17-10-8-14(9-11-17)18-6-
    1-2-7-20(18)33(26,30)31/h
    1-13H,(H3,24,25)(H,27,29)
    (H2,26,30,31);
    LPYBKEFBMJIVEB-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccccc1c2ccc(cc2)NC(=O)c4conc
    4c3cc(ccc3)C(=[N@H])N; NC(=N)c1cccc(c1)c
    2nocc2C(=O)Nc3ccc(cc3)c4ccccc4[S](N)(=O)
    =O; c1ccc(c(c1)c2ccc(cc2)NC(=O)c3conc3c4
    cccc(c4)C(=N)N)S(=O)(=O)N; [H]/N=C(\c1cc
    cc(c1)c2c(con2)C(=O)Nc3ccc(cc3)c4ccccc4S
    (=O)(=O)N)/N    		 3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide
    4809
    3YI
    CHEMBL3323549
    ZINC000169715894    		 8 C38 H47 N O13 InChI=1S/C38H47NO13/c1-16
    -11-10-12-17(2)37(48)39-2
    8-23(15-40)32(45)25-26(33
    (28)46)31(44)21(6)35-27(2
    5)36(47)38(8,52-35)50-14-
    13-24(49-9)18(3)34(51-22(
    7)41)20(5)30(43)19(4)29(1
    6)42/h10-16,18-20,24,29-3
    0,34,42-46H,1-9H3,(H,39,4
    8)/b11-10+,14-13+,17-12-/
    t16-,18+,19+,20+,24-,29-,
    30+,34+,38-/m0/s1;
    BBNQHOMJRFAQBN-UPZFVJMDSA-N    		 c1(c4c(O)c(c3OC2(OC=CC(OC)C(C(OC(=O)C)C(
    C(O)C(C(O)C(C=CC=C(C(Nc1c(c(O)c4c3C2=O)C
    =O)=O)C)C)C)C)C)C)C)O; Cc1c(c2c3c4c1OC(C
    4=O)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)Nc(
    c2O)c(c3O)C=O)C)C)O)C)O)C)OC(=O)C)C)OC)C
    )O; CO[CH]1C=CO[C]2(C)Oc3c(C)c(O)c4c(O)c
    (NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](
    O)[CH](C)[CH](OC(C)=O)[CH]1C)C)c(C=O)c(O
    )c4c3C2=O; Cc1c(c2c3c4c1O[C@@](C4=O)(O/C
    =C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@
    H]([C@H]([C@H](/C=C/C=C(\C(=O)Nc(c2O)c(c
    3O)C=O)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O; CO
    [C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(
    NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C
    )[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1
    C)C)c(C=O)c(O)c4c3C2=O    		 (2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-8-formyl-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptam ethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate;
    3-formyl rifamycin SV
    4810
    3YJ    		 1 C33 H53 N O3 InChI=1S/C33H53NO3/c1-4-2
    1-34(3)31(37)14-12-10-8-6
    -5-7-9-11-13-24-22-25-23-
    26(35)15-16-27(25)28-19-2
    0-33(2)29(32(24)28)17-18-
    30(33)36/h15-16,23-24,28-
    30,32,35-36H,4-14,17-22H2
    ,1-3H3/t24-,28-,29+,30+,3
    2-,33+/m1/s1;
    UUJHTDRJNXJHMK-XEXYCPDTSA-N    		 CCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(ccc2[
    C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C
    )O)O; CCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(O)cc
    c2C2CCC3(C)C(CCC3O)C21; CCCN(C)C(=O)CCCC
    CCCCCCC1Cc2cc(ccc2C3C1C4CCC(C4(CC3)C)O)O
    ; CCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)c
    cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H
    ]13; CCCN(C)C(=O)CCCCCCCCCC[CH]1Cc2cc(O)
    ccc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]13    		 11-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]-N-methyl-N-propylundecanamide
    4811
    3YM
    CHEMBL1314652
    ZINC000000085742    		 1 C10 H13 N O4 InChI=1S/C10H13NO4/c1-15-
    9-5-6(2-3-8(9)12)4-7(11)1
    0(13)14/h2-3,5,7,12H,4,11
    H2,1H3,(H,13,14)/t7-/m0/s
    1;
    PFDUUKDQEHURQC-ZETCQYMHSA-N    		 COc1cc(ccc1O)CC(C(=O)O)N; COc1cc(ccc1O)C
    [C@@H](C(=O)O)N; COc1cc(C[CH](N)C(O)=O)c
    cc1O; O=C(O)C(N)Cc1cc(OC)c(O)cc1; COc1cc
    (C[C@H](N)C(O)=O)ccc1O    		 3-methoxy-L-tyrosine
    4812
    3YN
    ZINC000030726076    		 1 C16 H24 N2 O14 P2 InChI=1S/C16H24N2O14P2/c1
    -7-5-18(16(23)17-15(7)22)
    12-3-9(19)11(30-12)6-28-3
    3(24,25)32-34(26,27)31-13
    -4-10(20)14(21)8(2)29-13/
    h5,8-13,19-20H,3-4,6H2,1-
    2H3,(H,24,25)(H,26,27)(H,
    17,22,23)/t8-,9+,10-,11-,
    12-,13-/m1/s1;
    AONILRCSLAIOQE-LREJFELKSA-N    		 CC1C(=O)C(CC(O1)OP(=O)(O)OP(=O)(O)OCC2C(
    CC(O2)N3C=C(C(=O)NC3=O)C)O)O; C[C@H]1O[C
    @@H](C[C@@H](O)C1=O)O[P](O)(=O)O[P](O)(=
    O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)
    NC3=O; C[C@@H]1C(=O)[C@@H](C[C@H](O1)OP(
    =O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2
    )N3C=C(C(=O)NC3=O)C)O)O; O=C1C(=CN(C(=O)
    N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(=O
    )C(O)C3)C)O)O)C; C[CH]1O[CH](C[CH](O)C1=
    O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[C
    H]2O)N3C=C(C)C(=O)NC3=O    		 [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl (2R,4R,6R)-4-hydroxy-6-methyl-5-oxotetrahydro-2H-pyran-2-yl dihydrogen diphosphate;
    TDP-4-keto-D-olivose
    4813
    3YO
    CHEMBL3746293
    ZINC000068207013    		 1 C27 H24 F N7 O2 S InChI=1S/C27H24FN7O2S/c1-
    15-18(7-8-19(28)25(15)30-
    27(37)23-11-16-5-3-4-6-22
    (16)38-23)20-13-21(26(36)
    32-31-20)29-24-12-17-14-3
    4(2)9-10-35(17)33-24/h3-8
    ,11-13H,9-10,14H2,1-2H3,(
    H,30,37)(H,32,36)(H,29,31
    ,33);
    MZSDTUIZKGUVHK-UHFFFAOYSA-N    		 Cc1c(ccc(c1NC(=O)c2cc3ccccc3s2)F)C4=NNC(
    =O)C(=C4)Nc5cc6n(n5)CCN(C6)C; CN1CCn2nc(
    NC3=CC(=NNC3=O)c4ccc(F)c(NC(=O)c5sc6cccc
    c6c5)c4C)cc2C1; O=C3C(Nc1nn2c(c1)CN(C)CC
    2)=CC(=NN3)c4c(c(c(F)cc4)NC(=O)c6sc5cccc
    c5c6)C    		 N-(6-fluoro-2-methyl-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl)-1-benzothiophene-2-carboxamide
    4814
    3YP
    ZINC000003818531    		 4 C8 H15 N O2 InChI=1S/C8H15NO2/c10-8(9
    -11)6-5-7-3-1-2-4-7/h7,11
    H,1-6H2,(H,9,10);
    PCDWXHSMVLWAMG-UHFFFAOYSA-N    		 ONC(=O)CCC1CCCC1; O=C(NO)CCC1CCCC1; C1CC
    C(C1)CCC(=O)NO    		 3-CYCLOPENTYL-N-HYDROXYPROPANAMIDE
    4815
    3YQ
    CHEMBL55140
    ZINC000013473668    		 2 C7 H12 N2 O6 P2 InChI=1S/C7H12N2O6P2/c1-5
    -3-2-4-8-6(5)9-7(16(10,11
    )12)17(13,14)15/h2-4,7H,1
    H3,(H,8,9)(H2,10,11,12)(H
    2,13,14,15);
    NAIJOBGUXRHQJW-UHFFFAOYSA-N    		 Cc1cccnc1NC([P](O)(O)=O)[P](O)(O)=O; O=P
    (O)(O)C(Nc1ncccc1C)P(=O)(O)O; Cc1cccnc1N
    C(P(=O)(O)O)P(=O)(O)O    		 {[(3-methylpyridin-2-yl)amino]methanediyl}bis(phosphonic acid)
    4816
    3YR
    CHEMBL3354511
    ZINC000205515039    		 3 C19 H16 F2 N4 O2 S InChI=1S/C19H16F2N4O2S/c2
    0-12-2-1-3-13(21)17(12)19
    -25-15(10-28-19)18(26)24-
    14-9-23-7-5-16(14)27-11-4
    -6-22-8-11/h1-3,5,7,9-11,
    22H,4,6,8H2,(H,24,26)/t11
    -/m0/s1;
    DNXZIJKGPFJRAA-NSHDSACASA-N    		 c1cc(c(c(c1)F)c2nc(cs2)C(=O)Nc3cnccc3OC4
    CCNC4)F; c1cc(c(c(c1)F)c2nc(cs2)C(=O)Nc3
    cnccc3O[C@H]4CCNC4)F; Fc1cccc(F)c1c2scc(
    n2)C(=O)Nc3cnccc3O[C@H]4CCNC4; Fc1cccc(F
    )c1c2scc(n2)C(=O)Nc3cnccc3O[CH]4CCNC4; F
    c1c(c(F)ccc1)c2nc(cs2)C(=O)Nc4c(OC3CCNC3
    )ccnc4    		 2-(2,6-difluorophenyl)-N-{4-[(3S)-pyrrolidin-3-yloxy]pyridin-3-yl}-1,3-thiazole-4-carboxamide
    4817
    3YS
    CHEMBL2396989
    DB12547
    ZINC000070466423    		 2 C18 H16 F2 N4 O2 S InChI=1S/C18H16F2N4O2S/c1
    9-11-1-4-15(22-6-11)16(25
    )23-12-2-3-14(20)13(5-12)
    18-9-26-7-10(18)8-27-17(2
    1)24-18/h1-6,10H,7-9H2,(H
    2,21,24)(H,23,25)/t10-,18
    -/m0/s1;
    NIDRNVHMMDAAIK-YPMLDQLKSA-N    		 NC1=N[C]2(COC[CH]2CS1)c3cc(NC(=O)c4ccc(F
    )cn4)ccc3F; NC1=N[C@]2(COC[C@H]2CS1)c3cc
    (NC(=O)c4ccc(F)cn4)ccc3F; Fc1ccc(nc1)C(=
    O)Nc2cc(c(F)cc2)C43N=C(SCC3COC4)N; c1cc(
    c(cc1NC(=O)c2ccc(cn2)F)[C@]34COC[C@H]3CS
    C(=N4)N)F; c1cc(c(cc1NC(=O)c2ccc(cn2)F)C
    34COCC3CSC(=N4)N)F    		 N-{3-[(4aS,7aS)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
    4818
    3YT
    CHEMBL2177736
    ZINC000095572830    		 4 C19 H23 N9 O InChI=1S/C19H23N9O/c20-15
    -6-1-2-7-16(15)26-19-22-1
    1-14(17(21)29)18(27-19)25
    -12-4-3-5-13(10-12)28-23-
    8-9-24-28/h3-5,8-11,15-16
    H,1-2,6-7,20H2,(H2,21,29)
    (H2,22,25,26,27)/t15-,16+
    /m0/s1;
    TXGKRVFSSHPBAJ-JKSUJKDBSA-N    		 c1cc(cc(c1)n2nccn2)Nc3c(cnc(n3)NC4CCCCC4
    N)C(=O)N; O=C(N)c1cnc(nc1Nc2cccc(c2)n3nc
    cn3)NC4CCCCC4N; N[C@H]1CCCC[C@H]1Nc2ncc(
    C(N)=O)c(Nc3cccc(c3)n4nccn4)n2; c1cc(cc(
    c1)n2nccn2)Nc3c(cnc(n3)N[C@@H]4CCCC[C@@H
    ]4N)C(=O)N; N[CH]1CCCC[CH]1Nc2ncc(C(N)=O
    )c(Nc3cccc(c3)n4nccn4)n2    		 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide
    4819
    3YU
    CHEMBL3398643
    ZINC000223776652    		 2 C28 H23 Cl N10 O InChI=1S/C28H23ClN10O/c29
    -20-8-10-25(39-16-32-37-3
    8-39)19(13-20)7-11-26(40)
    33-23(12-17-4-2-1-3-5-17)
    28-31-15-24(34-28)18-6-9-
    21-22(14-18)35-36-27(21)3
    0/h1-11,13-16,23H,12H2,(H
    ,31,34)(H,33,40)(H3,30,35
    ,36)/b11-7+/t23-/m0/s1;
    SSIRUUYXDLDNRC-BVRWQAIYSA-N    		 Nc1n[nH]c2cc(ccc12)c3c[nH]c(n3)[CH](Cc4c
    cccc4)NC(=O)C=Cc5cc(Cl)ccc5n6cnnn6; Nc1n
    [nH]c2cc(ccc12)c3c[nH]c(n3)[C@H](Cc4cccc
    c4)NC(=O)/C=C/c5cc(Cl)ccc5n6cnnn6; c1ccc
    (cc1)CC(c2[nH]cc(n2)c3ccc4c(c3)[nH]nc4N)
    NC(=O)C=Cc5cc(ccc5n6cnnn6)Cl; c1ccc(cc1)
    C[C@@H](c2[nH]cc(n2)c3ccc4c(c3)[nH]nc4N)
    NC(=O)/C=C/c5cc(ccc5n6cnnn6)Cl; Clc2cc(c
    (n1nnnc1)cc2)\C=C\C(=O)NC(c5nc(c3ccc4c(c
    3)nnc4N)cn5)Cc6ccccc6    		 (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide
    4820
    3YV
    CHEMBL3416025
    ZINC000210578606    		 1 C18 H22 N10 O InChI=1S/C18H22N10O/c19-1
    3-6-1-2-7-14(13)24-18-25-
    17(15(16(20)29)26-27-18)2
    3-11-4-3-5-12(10-11)28-21
    -8-9-22-28/h3-5,8-10,13-1
    4H,1-2,6-7,19H2,(H2,20,29
    )(H2,23,24,25,27)/t13-,14
    +/m0/s1;
    QYUNZLTYDOGJCE-UONOGXRCSA-N    		 N[C@H]1CCCC[C@H]1Nc2nnc(C(N)=O)c(Nc3cccc
    (c3)n4nccn4)n2; c1cc(cc(c1)n2nccn2)Nc3c(
    nnc(n3)N[C@@H]4CCCC[C@@H]4N)C(=O)N; O=C(
    N)c1nnc(nc1Nc2cccc(c2)n3nccn3)NC4CCCCC4N
    ; c1cc(cc(c1)n2nccn2)Nc3c(nnc(n3)NC4CCCC
    C4N)C(=O)N; N[CH]1CCCC[CH]1Nc2nnc(C(N)=O
    )c(Nc3cccc(c3)n4nccn4)n2    		 3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}-1,2,4-triazine-6-carboxamide
    4821
    3YW
    ZINC000220951411    		 2 C11 H21 N O8 InChI=1S/C11H21NO8/c1-5(1
    5)12-8-10(18)9(17)7(3-14)
    20-11(8)19-4-6(16)2-13/h6
    -11,13-14,16-18H,2-4H2,1H
    3,(H,12,15)/t6-,7+,8+,9+,
    10+,11-/m0/s1;
    BURZSZGRQNCGQJ-KEWAQLPFSA-N    		 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO
    )O[C@@H]1OC[C@@H](O)CO; CC(=O)NC1C(C(C(O
    C1OCC(CO)O)CO)O)O; CC(=O)N[C@@H]1[C@H]([
    C@@H]([C@H](O[C@@H]1OC[C@H](CO)O)CO)O)O;
    O=C(NC1C(O)C(O)C(OC1OCC(O)CO)CO)C; CC(=
    O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OC[C
    H](O)CO    		 (2S)-2,3-dihydroxypropyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside;
    (2S)-2,3-dihydroxypropyl 2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside;
    (2S)-2,3-dihydroxypropyl 2-acetamido-2-deoxy-alpha-D-glucoside;
    (2S)-2,3-dihydroxypropyl 2-acetamido-2-deoxy-D-glucoside;
    (2S)-2,3-dihydroxypropyl 2-acetamido-2-deoxy-glucoside
    4822
    3YX
    CHEMBL3416026
    ZINC000205937500    		 1 C18 H22 N8 O InChI=1S/C18H22N8O/c19-11
    -5-1-2-6-12(11)23-18-24-1
    7(15(16(20)27)25-26-18)22
    -13-7-3-4-10-8-9-21-14(10
    )13/h3-4,7-9,11-12,21H,1-
    2,5-6,19H2,(H2,20,27)(H2,
    22,23,24,26)/t11-,12+/m0/
    s1;
    FPQNRXITKTZFMF-NWDGAFQWSA-N    		 c1cc2cc[nH]c2c(c1)Nc3c(nnc(n3)NC4CCCCC4N
    )C(=O)N; c1cc2cc[nH]c2c(c1)Nc3c(nnc(n3)N
    [C@@H]4CCCC[C@@H]4N)C(=O)N; O=C(N)c1nnc(
    nc1Nc2cccc3c2ncc3)NC4CCCCC4N; N[C@H]1CCC
    C[C@H]1Nc2nnc(C(N)=O)c(Nc3cccc4cc[nH]c34
    )n2; N[CH]1CCCC[CH]1Nc2nnc(C(N)=O)c(Nc3c
    ccc4cc[nH]c34)n2    		 3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)-1,2,4-triazine-6-carboxamide
    4823
    3YY
    ZINC000100412151    		 2 C18 H13 F N4 O2 InChI=1S/C18H13FN4O2/c19-
    12-8-6-11(7-9-12)15-14(16
    -17(24)21-18(25)20-16)10-
    23(22-15)13-4-2-1-3-5-13/
    h1-10,16H,(H2,20,21,24,25
    )/t16-/m1/s1;
    MPQWYPLPWGUMJE-MRXNPFEDSA-N    		 c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)F)[C@@H]4C
    (=O)NC(=O)N4; Fc1ccc(cc1)c2nn(cc2[CH]3NC
    (=O)NC3=O)c4ccccc4; c1ccc(cc1)n2cc(c(n2)
    c3ccc(cc3)F)C4C(=O)NC(=O)N4; Fc1ccc(cc1)
    c2nn(cc2[C@H]3NC(=O)NC3=O)c4ccccc4; O=C4
    NC(=O)NC4c1cn(nc1c2ccc(F)cc2)c3ccccc3    		 (5R)-5-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]imidazolidine-2,4-dione
    4824
    3YZ
    ZINC000208164547    		 1 C26 H30 N6 O3 InChI=1S/C26H30N6O3/c1-30
    -23-19(10-17(12-22(23)35-
    2)26(34)31-9-7-21(33)18(2
    7)14-31)29-25(30)20-11-16
    -4-3-8-28-24(16)32(20)13-
    15-5-6-15/h3-4,8,10-12,15
    ,18,21,33H,5-7,9,13-14,27
    H2,1-2H3/t18-,21+/m0/s1;
    SHBUAYSOPVZNDD-GHTZIAJQSA-N    		 Cn1c2c(cc(cc2OC)C(=O)N3CCC(C(C3)N)O)nc1c
    4cc5cccnc5n4CC6CC6; COc1cc(cc2nc(n(C)c12
    )c3cc4cccnc4n3CC5CC5)C(=O)N6CC[C@@H](O)[
    C@@H](N)C6; O=C(c5cc4nc(c2cc1cccnc1n2CC3
    CC3)n(c4c(OC)c5)C)N6CCC(O)C(N)C6; Cn1c2c
    (cc(cc2OC)C(=O)N3CC[C@H]([C@H](C3)N)O)nc
    1c4cc5cccnc5n4CC6CC6; COc1cc(cc2nc(n(C)c
    12)c3cc4cccnc4n3CC5CC5)C(=O)N6CC[CH](O)[
    CH](N)C6    		 [(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]{2-[1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methyl-1H-benzimidazol-5-yl}methanone
    4825
    3Z0
    ZINC000208156660    		 1 C24 H28 N6 O2 InChI=1S/C24H28N6O2/c1-4-
    30-19(12-15-7-5-9-26-22(1
    5)30)23-27-18-11-16(13-20
    (32-3)21(18)28(23)2)24(31
    )29-10-6-8-17(25)14-29/h5
    ,7,9,11-13,17H,4,6,8,10,1
    4,25H2,1-3H3/t17-/m1/s1;
    JCCVZBCVMBEDEN-QGZVFWFLSA-N    		 CCn1c(cc2cccnc12)c3nc4cc(cc(OC)c4n3C)C(=
    O)N5CCC[C@@H](N)C5; CCn1c(cc2cccnc12)c3n
    c4cc(cc(OC)c4n3C)C(=O)N5CCC[CH](N)C5; CC
    n1c(cc2c1nccc2)c3nc4cc(cc(c4n3C)OC)C(=O)
    N5CCC[C@H](C5)N; O=C(c4cc3nc(c2cc1cccnc1
    n2CC)n(c3c(OC)c4)C)N5CCCC(N)C5; CCn1c(cc
    2c1nccc2)c3nc4cc(cc(c4n3C)OC)C(=O)N5CCCC
    (C5)N    		 [(3R)-3-aminopiperidin-1-yl][2-(1-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methyl-1H-benzimidazol-5-yl]methanone
    4826
    3Z1
    CHEMBL3407847
    ZINC000223062923    		 1 C25 H22 F3 N5 O2 InChI=1S/C25H22F3N5O2/c1-
    13-4-7-17(23(34)32-16-6-9
    -20(35-3)18(11-16)25(26,2
    7)28)22(29)21(13)14-5-8-1
    9-15(10-14)12-31-24(30-2)
    33-19/h4-12H,29H2,1-3H3,(
    H,32,34)(H,30,31,33);
    NYVUSSXLPQHLMH-UHFFFAOYSA-N    		 Cc1ccc(c(c1c2ccc3c(c2)cnc(n3)NC)N)C(=O)N
    c4ccc(c(c4)C(F)(F)F)OC; CNc1ncc2cc(ccc2n
    1)c3c(C)ccc(c3N)C(=O)Nc4ccc(OC)c(c4)C(F)
    (F)F; FC(F)(F)c1cc(ccc1OC)NC(=O)c4ccc(c(
    c3cc2c(nc(nc2)NC)cc3)c4N)C    		 2-amino-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
    4827
    3Z2
    CHEMBL3407864
    ZINC000113299168    		 1 C32 H26 N6 O5 InChI=1S/C32H26N6O5/c1-37
    -30(20-11-14-33-15-12-20)
    29(32(40)38(37)21-7-5-4-6
    -8-21)31(39)36-28-10-9-22
    (19-35-28)43-25-13-16-34-
    24-18-27(42-3)26(41-2)17-
    23(24)25/h4-19H,1-3H3,(H,
    35,36,39);
    JZUVVTPSJAHDMJ-UHFFFAOYSA-N    		 COc1cc2nccc(Oc3ccc(NC(=O)C4=C(N(C)N(C4=O
    )c5ccccc5)c6ccncc6)nc3)c2cc1OC; O=C2C(=C
    (N(N2c1ccccc1)C)c3ccncc3)C(=O)Nc6ncc(Oc4
    c5cc(OC)c(OC)cc5ncc4)cc6; CN1C(=C(C(=O)N
    1c2ccccc2)C(=O)Nc3ccc(cn3)Oc4ccnc5c4cc(c
    (c5)OC)OC)c6ccncc6    		 N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide
    4828
    3Z3
    ZINC000223063007    		 1 C33 H27 F N6 O2 InChI=1S/C33H27FN6O2/c1-1
    9-14-15-23(29(35)26(19)22
    -16-17-25-24(28(22)34)18-
    37-33(36-2)38-25)31(41)27
    -30(20-10-6-4-7-11-20)39(
    3)40(32(27)42)21-12-8-5-9
    -13-21/h4-18H,35H2,1-3H3,
    (H,36,37,38);
    HBWCGZWIVPNFPT-UHFFFAOYSA-N    		 Fc2c1c(nc(nc1)NC)ccc2c3c(ccc(c3N)C(=O)C=
    5C(=O)N(c4ccccc4)N(C=5c6ccccc6)C)C; CNc1
    ncc2c(F)c(ccc2n1)c3c(C)ccc(c3N)C(=O)C4=C
    (N(C)N(C4=O)c5ccccc5)c6ccccc6; Cc1ccc(c(
    c1c2ccc3c(c2F)cnc(n3)NC)N)C(=O)C4=C(N(N(
    C4=O)c5ccccc5)C)c6ccccc6    		 4-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one
    4829
    3Z4
    CHEMBL3407857
    ZINC000223063093    		 1 C32 H27 N5 O2 S InChI=1S/C32H27N5O2S/c1-1
    9-14-16-23(28(33)26(19)21
    -15-17-24-25(18-21)40-32(
    34-2)35-24)30(38)27-29(20
    -10-6-4-7-11-20)36(3)37(3
    1(27)39)22-12-8-5-9-13-22
    /h4-18H,33H2,1-3H3,(H,34,
    35);
    XUIZYNXJUPSUNY-UHFFFAOYSA-N    		 CNc1sc2cc(ccc2n1)c3c(C)ccc(c3N)C(=O)C4=C
    (N(C)N(C4=O)c5ccccc5)c6ccccc6; Cc1ccc(c(
    c1c2ccc3c(c2)sc(n3)NC)N)C(=O)C4=C(N(N(C4
    =O)c5ccccc5)C)c6ccccc6; O=C3N(c1ccccc1)N
    (C(c2ccccc2)=C3C(=O)c6ccc(c(c4ccc5nc(sc5
    c4)NC)c6N)C)C    		 4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one
    4830
    3Z5
    CHEMBL3407862
    ZINC000223063193    		 1 C34 H28 N4 O2 InChI=1S/C34H28N4O2/c1-21
    -14-18-27(31(35)29(21)25-
    17-19-28-24(20-25)16-15-2
    2(2)36-28)33(39)30-32(23-
    10-6-4-7-11-23)37(3)38(34
    (30)40)26-12-8-5-9-13-26/
    h4-20H,35H2,1-3H3;
    YPPSMYLMSKHYAY-UHFFFAOYSA-N    		 CN1N(c2ccccc2)C(=O)C(=C1c3ccccc3)C(=O)c4
    ccc(C)c(c5ccc6nc(C)ccc6c5)c4N; O=C2C(=C(
    N(N2c1ccccc1)C)c3ccccc3)C(=O)c6ccc(c(c5c
    c4ccc(nc4cc5)C)c6N)C; Cc1ccc(c(c1c2ccc3c
    (c2)ccc(n3)C)N)C(=O)C4=C(N(N(C4=O)c5cccc
    c5)C)c6ccccc6    		 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one
    4831
    3Z6
    ZINC000263620771    		 1 C25 H21 F4 N5 O InChI=1S/C25H21F4N5O/c1-1
    3-31-23(30)22-19(12-33(2)
    24(22)32-13)15-3-4-20-16(
    10-15)5-6-34(20)21(35)9-1
    4-7-17(25(27,28)29)11-18(
    26)8-14/h3-4,7-8,10-12H,5
    -6,9H2,1-2H3,(H2,30,31,32
    );
    MXBMIZHUPORZGB-UHFFFAOYSA-N    		 FC(F)(F)c1cc(cc(F)c1)CC(=O)N3c2ccc(cc2CC
    3)c5c4c(nc(nc4n(c5)C)C)N; Cc1nc(c2c(cn(c
    2n1)C)c3ccc4c(c3)CCN4C(=O)Cc5cc(cc(c5)F)
    C(F)(F)F)N; Cn1cc(c2ccc3N(CCc3c2)C(=O)Cc
    4cc(F)cc(c4)C(F)(F)F)c5c(N)nc(C)nc15    		 1-[5-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
    4832
    3Z7
    CHEMBL3416131
    ZINC000000158195    		 3 C7 H7 Br O2 InChI=1S/C7H7BrO2/c1-10-7
    -4-5(8)2-3-6(7)9/h2-4,9H,
    1H3;
    WHSIIJQOEGXWSN-UHFFFAOYSA-N    		 COc1cc(ccc1O)Br; COc1cc(Br)ccc1O; Brc1cc
    (OC)c(O)cc1    		 4-bromo-2-methoxyphenol
    4833
    3Z8
    CHEMBL3416132
    ZINC000036221920    		 1 C9 H8 Cl N O InChI=1S/C9H8ClNO/c10-7-2
    -1-6-3-4-11-9(12)8(6)5-7/
    h1-2,5H,3-4H2,(H,11,12);
    NMZRTRAYSHQMPR-UHFFFAOYSA-N    		 Clc1ccc2CCNC(=O)c2c1; c1cc2c(cc1Cl)C(=O)
    NCC2; Clc2ccc1c(C(=O)NCC1)c2    		 7-chloro-3,4-dihydroisoquinolin-1(2H)-one
    4834
    3Z9
    CHEMBL3940570
    ZINC000068107155    		 1 C34 H40 N4 O8 S InChI=1S/C34H40N4O8S/c1-2
    0(2)47(42,43)30-13-11-24(
    37-34(41)46-5)19-26(30)27
    -7-6-16-38(27)33(40)31(22
    -9-12-28(44-3)29(17-22)45
    -4)36-23-10-8-21-14-15-35
    -32(39)25(21)18-23/h8-13,
    17-20,27,31,36H,6-7,14-16
    H2,1-5H3,(H,35,39)(H,37,4
    1)/t27-,31-/m1/s1;
    XGQHTIIEXCNFSG-DLFZDVPBSA-N    		 COC(=O)Nc1ccc(c(c1)[CH]2CCCN2C(=O)[CH](N
    c3ccc4CCNC(=O)c4c3)c5ccc(OC)c(OC)c5)[S](
    =O)(=O)C(C)C; CC(C)S(=O)(=O)c1ccc(cc1[C@
    H]2CCCN2C(=O)[C@@H](c3ccc(c(c3)OC)OC)Nc4
    ccc5c(c4)C(=O)NCC5)NC(=O)OC; O=C(N2C(c1c
    (ccc(NC(=O)OC)c1)S(=O)(=O)C(C)C)CCC2)C(c
    3ccc(OC)c(OC)c3)Nc5cc4C(=O)NCCc4cc5; CC(
    C)S(=O)(=O)c1ccc(cc1C2CCCN2C(=O)C(c3ccc(
    c(c3)OC)OC)Nc4ccc5c(c4)C(=O)NCC5)NC(=O)O
    C; COC(=O)Nc1ccc(c(c1)[C@H]2CCCN2C(=O)[C
    @H](Nc3ccc4CCNC(=O)c4c3)c5ccc(OC)c(OC)c5
    )[S](=O)(=O)C(C)C    		 methyl {3-[(2R)-1-{(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]acetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}carbamate
    4835
    3ZA
    CHEMBL2312403
    ZINC000095596091    		 2 C9 H16 N2 O6 InChI=1S/C9H16N2O6/c1-11(
    17)7(12)3-2-5(8(13)14)4-6
    (10)9(15)16/h5-6,17H,2-4,
    10H2,1H3,(H,13,14)(H,15,1
    6)/t5-,6+/m1/s1;
    YWTXUGAXXGHUOR-RITPCOANSA-N    		 CN(O)C(=O)CC[CH](C[CH](N)C(O)=O)C(O)=O;
    CN(O)C(=O)CC[C@H](C[C@H](N)C(O)=O)C(O)=O
    ; O=C(N(O)C)CCC(C(=O)O)CC(C(=O)O)N; CN(C
    (=O)CC[C@H](C[C@@H](C(=O)O)N)C(=O)O)O; C
    N(C(=O)CCC(CC(C(=O)O)N)C(=O)O)O    		 (4R)-4-{3-[hydroxy(methyl)amino]-3-oxopropyl}-L-glutamic acid
    4836
    3ZB
    CHEMBL23906
    ZINC000000164954    		 1 C9 H6 Cl N O2 InChI=1S/C9H6ClNO2/c10-6-
    1-2-7-5(3-6)4-8(11-7)9(12
    )13/h1-4,11H,(H,12,13);
    FUQOTYRCMBZFOL-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)cc([nH]2)C(=O)O; OC(=O)c1[n
    H]c2ccc(Cl)cc2c1; O=C(O)c2cc1cc(Cl)ccc1n
    2    		 5-chloro-1H-indole-2-carboxylic acid
    4837
    3ZC
    CHEMBL2220486
    DB11845
    ZINC000077024213    		 1 C26 H25 N3 O4 InChI=1S/C26H25N3O4/c1-28
    -25(30)19-5-3-4-16-12-17(
    6-7-18(16)19)33-22-8-11-2
    9-21-14-24(23(31-2)13-20(
    21)22)32-15-26(27)9-10-26
    /h3-8,11-14H,9-10,15,27H2
    ,1-2H3,(H,28,30);
    CUDVHEFYRIWYQD-UHFFFAOYSA-N    		 CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c
    (OC)cc34)ccc12; CNC(=O)c1cccc2c1ccc(c2)O
    c3ccnc4c3cc(c(c4)OCC5(CC5)N)OC; O=C(NC)c
    5cccc4cc(Oc2c3cc(OC)c(OCC1(N)CC1)cc3ncc2
    )ccc45    		 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methylnaphthalene-1-carboxamide
    4838
    3ZD
    ZINC000263620507    		 1 C27 H31 N5 O4 S InChI=1S/C27H31N5O4S/c1-1
    9(26(33)30-17-21-12-14-23
    (15-13-21)25(28)29)31-27(
    34)24(16-20-8-4-2-5-9-20)
    32-37(35,36)18-22-10-6-3-
    7-11-22/h2-15,19,24,32H,1
    6-18H2,1H3,(H3,28,29)(H,3
    0,33)(H,31,34)/t19-,24+/m
    0/s1;
    HERCRKHUDSPBLM-YADARESESA-N    		 CC(C(=O)NCc1ccc(cc1)C(=N)N)NC(=O)C(Cc2cc
    ccc2)NS(=O)(=O)Cc3ccccc3; C[CH](NC(=O)[C
    H](Cc1ccccc1)N[S](=O)(=O)Cc2ccccc2)C(=O)
    NCc3ccc(cc3)C(N)=N; C[C@H](NC(=O)[C@@H](
    Cc1ccccc1)N[S](=O)(=O)Cc2ccccc2)C(=O)NCc
    3ccc(cc3)C(N)=N; [H]/N=C(\c1ccc(cc1)CNC(
    =O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)
    (=O)Cc3ccccc3)/N    		 (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide
    4839
    3ZE
    CHEMBL2420978
    ZINC000096913403    		 8 C11 H15 N6 O6 P InChI=1S/C11H15N6O6P/c12-
    11-14-9-8(10(20)15-11)13-
    4-17(9)5-1-16(2-6(5)18)7(
    19)3-24(21,22)23/h4-6,18H
    ,1-3H2,(H2,21,22,23)(H3,1
    2,14,15,20)/t5-,6+/m0/s1;
    PIHCTBQWWHFPNB-NTSWFWBYSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[C@H]3CN(C[C@H]3O)C
    (=O)C[P](O)(O)=O; O=C(N3CC(n1c2N=C(N)NC(
    =O)c2nc1)C(O)C3)CP(=O)(O)O; c1nc2c(n1[C@
    H]3CN(C[C@H]3O)C(=O)CP(=O)(O)O)N=C(NC2=O
    )N; NC1=Nc2n(cnc2C(=O)N1)[CH]3CN(C[CH]3O
    )C(=O)C[P](O)(O)=O; c1nc2c(n1C3CN(CC3O)C
    (=O)CP(=O)(O)O)N=C(NC2=O)N    		 {2-[(3S,4R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl}phosphonic acid
    4840
    3ZF
    CHEMBL2420976
    ZINC000096913400    		 2 C11 H15 N6 O5 P InChI=1S/C11H15N6O5P/c12-
    11-14-9-8(10(19)15-11)13-
    5-17(9)6-1-2-16(3-6)7(18)
    4-23(20,21)22/h5-6H,1-4H2
    ,(H2,20,21,22)(H3,12,14,1
    5,19)/t6-/m0/s1;
    DPSMTUGMQGDYNX-LURJTMIESA-N    		 O=C(N3CCC(n2cnc1c2N=C(N)NC1=O)C3)CP(=O)(
    O)O; NC1=Nc2n(cnc2C(=O)N1)[CH]3CCN(C3)C(
    =O)C[P](O)(O)=O; c1nc2c(n1[C@H]3CCN(C3)C
    (=O)CP(=O)(O)O)N=C(NC2=O)N; NC1=Nc2n(cnc
    2C(=O)N1)[C@H]3CCN(C3)C(=O)C[P](O)(O)=O;
    c1nc2c(n1C3CCN(C3)C(=O)CP(=O)(O)O)N=C(N
    C2=O)N    		 {2-[(3S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl}phosphonic acid
    4841
    3ZG
    CHEMBL4072005
    ZINC000220951188    		 1 C16 H18 N4 O2 InChI=1S/C16H18N4O2/c21-1
    5(20-7-1-2-8-20)11-18-16(
    22)19-14-4-3-13-10-17-6-5
    -12(13)9-14/h3-6,9-10H,1-
    2,7-8,11H2,(H2,18,19,22);
    DMIDPTCQPIJYFE-UHFFFAOYSA-N    		 c1cc2cnccc2cc1NC(=O)NCC(=O)N3CCCC3; O=C(
    NCC(=O)N1CCCC1)Nc2ccc3cnccc3c2; O=C(N1CC
    CC1)CNC(=O)Nc3cc2ccncc2cc3    		 1-isoquinolin-6-yl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea
    4842
    3ZH
    ZINC000263621223    		 0 C31 H51 N3 O4 InChI=1S/C31H51N3O4/c32-2
    9(31(37)38)24-28-25-33(22
    -16-9-5-2-1-3-8-15-21-30(
    35)36)26-34(28)23-17-10-6
    -4-7-12-18-27-19-13-11-14
    -20-27/h11,13-14,19-20,25
    ,29H,1-10,12,15-18,21-24,
    26,32H2,(H,35,36)(H,37,38
    )/t29-/m0/s1;
    XLNHNIRWMHVKSE-LJAQVGFWSA-N    		 N[CH](CC1=CN(CCCCCCCCCCC(O)=O)CN1CCCCCCC
    Cc2ccccc2)C(O)=O; c1ccc(cc1)CCCCCCCCN2CN
    (C=C2C[C@@H](C(=O)O)N)CCCCCCCCCCC(=O)O;
    O=C(O)C(N)CC1=CN(CCCCCCCCCCC(=O)O)CN1CCC
    CCCCCc2ccccc2; c1ccc(cc1)CCCCCCCCN2CN(C=
    C2CC(C(=O)O)N)CCCCCCCCCCC(=O)O; N[C@@H](
    CC1=CN(CCCCCCCCCCC(O)=O)CN1CCCCCCCCc2ccc
    cc2)C(O)=O    		 11-{4-[(2S)-2-amino-2-carboxyethyl]-3-(8-phenyloctyl)-2,3-dihydro-1H-imidazol-1-yl}undecanoic acid
    4843
    3ZI    		 1 C16 H16 F N3 O2 InChI=1S/C16H16FN3O2/c17-
    11-4-1-3-10-9(8-18-14(10)
    11)7-12-16(22)20-6-2-5-13
    (20)15(21)19-12/h1,3-4,8,
    12-13,18H,2,5-7H2,(H,19,2
    1)/t12-,13-/m0/s1;
    CVJZENQADBGPGL-STQMWFEESA-N    		 c1cc2c(c[nH]c2c(c1)F)C[C@H]3C(=O)N4CCC[C
    @H]4C(=O)N3; Fc1cccc2c(C[C@@H]3NC(=O)[C@
    @H]4CCCN4C3=O)c[nH]c12; Fc1cccc2c(C[CH]3
    NC(=O)[CH]4CCCN4C3=O)c[nH]c12; c1cc2c(c[
    nH]c2c(c1)F)CC3C(=O)N4CCCC4C(=O)N3    		 (3~{S},8~{a}~{S})-3-[(7-fluoranyl-1~{H}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
    4844
    3ZJ
    CHEMBL3401541
    ZINC000143600531    		 2 C27 H39 N3 O6 S InChI=1S/C27H39N3O6S/c1-2
    0(2)30(27(31)22-11-12-25(
    35-4)26(15-22)36-14-8-13-
    34-3)18-23-16-28-17-24(23
    )29-37(32,33)19-21-9-6-5-
    7-10-21/h5-7,9-12,15,20,2
    3-24,28-29H,8,13-14,16-19
    H2,1-4H3/t23-,24+/m0/s1;
    WPSURGXSNWIBBJ-BJKOFHAPSA-N    		 O=S(=O)(NC2C(CN(C(=O)c1ccc(OC)c(OCCCOC)c
    1)C(C)C)CNC2)Cc3ccccc3; CC(C)N(CC1CNCC1N
    S(=O)(=O)Cc2ccccc2)C(=O)c3ccc(c(c3)OCCCO
    C)OC; COCCCOc1cc(ccc1OC)C(=O)N(C[CH]2CNC
    [CH]2N[S](=O)(=O)Cc3ccccc3)C(C)C; COCCCO
    c1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2N[S]
    (=O)(=O)Cc3ccccc3)C(C)C; CC(C)N(C[C@@H]1
    CNC[C@H]1NS(=O)(=O)Cc2ccccc2)C(=O)c3ccc(
    c(c3)OCCCOC)OC    		 N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide
    4845
    3ZK
    CHEMBL3400460
    ZINC000166213296    		 2 C27 H39 N3 O6 S InChI=1S/C27H39N3O6S/c1-1
    9(2)30(27(31)21-9-12-25(3
    5-5)26(15-21)36-14-6-13-3
    4-4)18-22-16-28-17-24(22)
    29-37(32,33)23-10-7-20(3)
    8-11-23/h7-12,15,19,22,24
    ,28-29H,6,13-14,16-18H2,1
    -5H3/t22-,24+/m0/s1;
    RCXREJXZQYBNRM-LADGPHEKSA-N    		 Cc1ccc(cc1)S(=O)(=O)N[C@@H]2CNC[C@H]2CN(
    C(C)C)C(=O)c3ccc(c(c3)OCCCOC)OC; COCCCOc
    1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2N[S](
    =O)(=O)c3ccc(C)cc3)C(C)C; COCCCOc1cc(ccc
    1OC)C(=O)N(C[CH]2CNC[CH]2N[S](=O)(=O)c3c
    cc(C)cc3)C(C)C; Cc1ccc(cc1)S(=O)(=O)NC2C
    NCC2CN(C(C)C)C(=O)c3ccc(c(c3)OCCCOC)OC;
    O=S(=O)(NC2C(CN(C(=O)c1ccc(OC)c(OCCCOC)c
    1)C(C)C)CNC2)c3ccc(cc3)C    		 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide
    4846
    3ZL
    ZINC000263620500    		 0 C11 H19 N3 O3 InChI=1S/C11H19N3O3/c1-8(
    12)10(15)5-7-14-6-3-2-4-9
    (13)11(16)17/h5,7,9,14H,1
    -4,6,12-13H2,(H,16,17)/b7
    -5-/t9-/m0/s1;
    HDSUFAZLYUUHFR-PGBBXKAQSA-N    		 C=C(C(=O)C=CNCCCCC(C(=O)O)N)N; C=C(C(=O)
    /C=C\NCCCC[C@@H](C(=O)O)N)N; O=C(O)C(N)C
    CCCN/C=C\C(=O)C(=C)/N; N[C@@H](CCCCN\C=C
    /C(=O)C(N)=C)C(O)=O; N[CH](CCCCNC=CC(=O)
    C(N)=C)C(O)=O    		 N~6~-[(1Z)-4-amino-3-oxopenta-1,4-dien-1-yl]-L-lysine
    4847
    3ZM
    ZINC000148512779    		 4 C22 H25 Cl N4 O2 S InChI=1S/C22H25ClN4O2S/c1
    -13-19(12-28)30-22(25-13)
    20(17-4-2-3-11-24-17)27-2
    1(29)18-10-9-16(26-18)14-
    5-7-15(23)8-6-14/h5-10,17
    ,20,24,26,28H,2-4,11-12H2
    ,1H3,(H,27,29)/t17-,20+/m
    1/s1;
    FITIBROTOQOZHT-XLIONFOSSA-N    		 Cc1c(sc(n1)[C@H]([C@H]2CCCCN2)NC(=O)c3cc
    c([nH]3)c4ccc(cc4)Cl)CO; Cc1nc(sc1CO)[C@
    @H](NC(=O)c2[nH]c(cc2)c3ccc(Cl)cc3)[C@H]
    4CCCCN4; Cc1c(sc(n1)C(C2CCCCN2)NC(=O)c3c
    cc([nH]3)c4ccc(cc4)Cl)CO; Cc1nc(sc1CO)[C
    H](NC(=O)c2[nH]c(cc2)c3ccc(Cl)cc3)[CH]4C
    CCCN4; O=C(NC(c1nc(c(s1)CO)C)C2NCCCC2)c4
    ccc(c3ccc(Cl)cc3)n4    		 5-(4-chlorophenyl)-N-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2R)-piperidin-2-yl]methyl}-1H-pyrrole-2-carboxamide
    4848
    3ZN
    CHEMBL3403995
    ZINC000168412408    		 2 C28 H39 N3 O6 InChI=1S/C28H39N3O6/c1-20
    (2)31(27(32)22-11-12-24(3
    5-4)25(15-22)36-14-8-13-3
    4-3)19-23-17-29-18-26(23)
    37-28(33)30-16-21-9-6-5-7
    -10-21/h5-7,9-12,15,20,23
    ,26,29H,8,13-14,16-19H2,1
    -4H3,(H,30,33)/t23-,26+/m
    0/s1;
    WGHJKYWWSVIRLL-JYFHCDHNSA-N    		 O=C(OC2C(CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(
    C)C)CNC2)NCc3ccccc3; COCCCOc1cc(ccc1OC)C
    (=O)N(C[CH]2CNC[CH]2OC(=O)NCc3ccccc3)C(C
    )C; CC(C)N(CC1CNCC1OC(=O)NCc2ccccc2)C(=O
    )c3ccc(c(c3)OCCCOC)OC; CC(C)N(C[C@@H]1CN
    C[C@H]1OC(=O)NCc2ccccc2)C(=O)c3ccc(c(c3)
    OCCCOC)OC; COCCCOc1cc(ccc1OC)C(=O)N(C[C@
    @H]2CNC[C@H]2OC(=O)NCc3ccccc3)C(C)C    		 (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate
    4849
    3ZO
    ZINC000013507076    		 0 C10 H13 N4 O8 P InChI=1S/C10H13N4O8P/c15-
    4-1-6(22-5(4)2-21-23(18,1
    9)20)14-3-11-7-8(14)12-10
    (17)13-9(7)16/h3-6,15H,1-
    2H2,(H2,18,19,20)(H2,12,1
    3,16,17)/t4-,5+,6+/m0/s1;
    RTWWRSBEQVIVBY-KVQBGUIXSA-N    		 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2c
    nc3C(=O)NC(=O)Nc23; c1nc2c(n1C3CC(C(O3)C
    OP(=O)(O)O)O)NC(=O)NC2=O; O=P(O)(O)OCC3O
    C(n1cnc2c1NC(=O)NC2=O)CC3O; O[CH]1C[CH](
    O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc2
    3; c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=
    O)(O)O)O)NC(=O)NC2=O    		 2'-DEOXY-XANTHOSINE-5'-MONOPHOSPHATE;
    2'-deoxy-5'-2,3-dihydroxanthylic acid
    4850
    3ZP
    CHEMBL263259
    ZINC000256004032    		 2 C45 H75 N O17 InChI=1S/C45H75NO17/c1-12
    -32-29(21-57-44-41(56-11)
    38(53)36(51)25(5)59-44)17
    -22(2)13-14-30(48)23(3)18
    -28(15-16-47)39(24(4)31(4
    9)19-33(50)61-32)63-43-37
    (52)35(46(9)10)40(26(6)60
    -43)62-34-20-45(8,55)42(5
    4)27(7)58-34/h13-14,16-17
    ,23-29,31-32,34-44,49,51-
    55H,12,15,18-21H2,1-11H3/
    b14-13+,22-17+/t23-,24+,2
    5-,26-,27+,28+,29-,31-,32
    -,34+,35-,36-,37-,38-,39-
    ,40-,41-,42+,43+,44-,45-/
    m1/s1;
    UFUYRGNJTFAODM-HQCAVAADSA-N    		 CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)
    C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)
    N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)O)OC
    ; O=C4C=CC(=CC(COC1OC(C(O)C(O)C1OC)C)C(O
    C(=O)CC(O)C(C)C(OC3OC(C)C(OC2OC(C)C(O)C(
    O)(C)C2)C(N(C)C)C3O)C(CC=O)CC4C)CC)C; CC
    [C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@
    H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@
    H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]
    3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O
    )CC=O)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H](
    [C@H](O4)C)O)O)OC; CC[CH]1OC(=O)C[CH](O)
    [CH](C)[CH](O[CH]2O[CH](C)[CH](O[CH]3C[C
    ](C)(O)[CH](O)[CH](C)O3)[CH]([CH]2O)N(C)
    C)[CH](CC=O)C[CH](C)C(=O)C=CC(=C[CH]1CO[
    CH]4O[CH](C)[CH](O)[CH](O)[CH]4OC)C; CC[
    C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@
    @H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[
    C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)
    [C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(=C/[C@
    @H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](O)
    [C@H]4OC)C    		 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5S,6S)-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4R,5S,6R)-3-methoxy-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxymethyl]-5,9,13-trimethyl-4-oxidanyl-2,10-bis(oxidanylidene)-1-oxacyclohexadeca-11,13-dien-7-yl]ethanal;
    Macrocin;
    Tylosin C
    4851
    3ZQ
    ZINC000003851104    		 10 C6 H12 O2 InChI=1S/C6H12O2/c7-5-3-1
    -2-4-6(5)8/h5-8H,1-4H2/t5
    -,6-/m0/s1;
    PFURGBBHAOXLIO-WDSKDSINSA-N    		 C1CC[C@@H]([C@H](C1)O)O; OC1CCCCC1O; O[C
    H]1CCCC[CH]1O; O[C@H]1CCCC[C@@H]1O; C1CC
    C(C(C1)O)O    		 (1S,2S)-cyclohexane-1,2-diol
    4852
    3ZR    		 1 C28 H39 Cl N3 O8 P InChI=1S/C28H39ClN3O8P/c1
    -3-39-41(37,40-4-2)27(35)
    24(17-21-13-14-30-25(21)3
    3)31-26(34)23(16-19-9-6-5
    -7-10-19)32-28(36)38-18-2
    0-11-8-12-22(29)15-20/h8,
    11-15,19,23-24,27,35H,3-7
    ,9-10,16-18H2,1-2H3,(H,31
    ,34)(H,32,36)/t23-,24-,27
    ?/m0/s1;
    MWLFTRMZFWFMSR-HFKGTQBBSA-N    		 CCOP(=O)(C(C(CC1=CC=NC1=O)NC(=O)C(CC2CCC
    CC2)NC(=O)OCc3cccc(c3)Cl)O)OCC; CCO[P](=
    O)(OCC)[CH](O)[CH](CC1=CC=NC1=O)NC(=O)[C
    H](CC2CCCCC2)NC(=O)OCc3cccc(Cl)c3; CCOP(
    =O)([C@H]([C@H](CC1=CC=NC1=O)NC(=O)[C@H]
    (CC2CCCCC2)NC(=O)OCc3cccc(c3)Cl)O)OCC; C
    CO[P](=O)(OCC)[C@@H](O)[C@H](CC1=CC=NC1=
    O)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc3cccc(C
    l)c3; O=C1N=CC=C1CC(NC(=O)C(NC(=O)OCc2cc
    cc(Cl)c2)CC3CCCCC3)C(O)P(=O)(OCC)OCC    		 diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrrol-3-yl)propyl]phosphonate
    4853
    3ZS
    ZINC000001639894    		 8 C5 H8 O InChI=1S/C5H8O/c1-2-4-5(3
    -1)6-4/h4-5H,1-3H2/t4-,5+;
    GJEZBVHHZQAEDB-SYDPRGILSA-N    		 C1C[C@@H]2[C@H](C1)O2; O1C2CCCC12; C1CC2
    C(C1)O2; C1C[CH]2O[CH]2C1; C1C[C@@H]2O[C
    @@H]2C1    		 (1R,5S)-6-oxabicyclo[3.1.0]hexane
    4854
    3ZU
    CHEMBL576451
    ZINC000045300864    		 4 C15 H12 N2 O3 InChI=1S/C15H12N2O3/c1-20
    -11-6-7-13-12(8-11)15(18)
    14(17(13)19)9-2-4-10(16)5
    -3-9/h2-8H,16H2,1H3;
    HTBDGBPUYWVYCA-UHFFFAOYSA-N    		 [O-][N+]=2c1ccc(OC)cc1C(=O)C=2c3ccc(N)cc
    3; COc1ccc2c(c1)C(=O)C(=[N+]2[O-])c3ccc(
    cc3)N; COc1ccc2c(c1)C(=O)C(=[N+]2[O-])c3
    ccc(N)cc3    		 (2S)-2-(4-aminophenyl)-1-hydroxy-5-methoxy-1,2-dihydro-3H-indol-3-one
    4855
    3ZV
    CHEMBL3238540
    ZINC000169308442    		 4 C16 H13 N O3 InChI=1S/C16H13NO3/c1-19-
    11-5-3-10(4-6-11)15-16(18
    )13-9-12(20-2)7-8-14(13)1
    7-15/h3-9H,1-2H3;
    VCLRIWYAOAOICS-UHFFFAOYSA-N    		 O=C1c3cc(OC)ccc3N=C1c2ccc(OC)cc2; COc1cc
    c(cc1)C2=Nc3ccc(OC)cc3C2=O; COc1ccc(cc1)
    C2=Nc3ccc(cc3C2=O)OC    		 5-methoxy-2-(4-methoxyphenyl)-3H-indol-3-one
    4856
    3ZZ    		 2 C34 H32 In N4 O4 InChI=1S/C34H34N4O4.In/c1
    -7-21-17(3)25-13-26-19(5)
    23(9-11-33(39)40)31(37-26
    )16-32-24(10-12-34(41)42)
    20(6)28(38-32)15-30-22(8-
    2)18(4)27(36-30)14-29(21)
    35-25;/h7-8,13-16H,1-2,9-
    12H2,3-6H3,(H4,35,36,37,3
    8,39,40,41,42);/q;+2/p-2/
    b25-13-,26-13-,27-14-,28-
    15-,29-14-,30-15-,31-16-,
    32-16-;;
    LCPSIJJDZWNVRJ-RGGAHWMASA-L    		 CC1=C(CCC(O)=O)C2=Cc3n4[In]5|6|N2=C1C=c7
    n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=
    C)C)c(C)c7C=C; Cc1c2n3c(c1CCC(=O)O)C=C4C
    (=C(C5=[N]4[In]36[N]7=C(C=C8N6C(=C5)C(=C
    8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O    		 PROTOPORPHYRIN IX CONTAINING INDIUM
    4857
    400
    CHEMBL1230201
    ZINC000003819827    		 1 C27 H30 N6 O2 S InChI=1S/C27H30N6O2S/c1-3
    -21(18-7-5-4-6-8-18)28-27
    (35)23-17-22-24(36-23)25(
    31-30-22)29-26(34)19-9-11
    -20(12-10-19)33-15-13-32(
    2)14-16-33/h4-12,17,21H,3
    ,13-16H2,1-2H3,(H,28,35)(
    H2,29,30,31,34)/t21-/m1/s
    1;
    BGKRQXRINOKEMF-OAQYLSRUSA-N    		 CCC(c1ccccc1)NC(=O)c2cc3c(s2)c(n[nH]3)NC
    (=O)c4ccc(cc4)N5CCN(CC5)C; CC[C@@H](NC(=
    O)c1sc2c([nH]nc2NC(=O)c3ccc(cc3)N4CCN(C)
    CC4)c1)c5ccccc5; CC[CH](NC(=O)c1sc2c([nH
    ]nc2NC(=O)c3ccc(cc3)N4CCN(C)CC4)c1)c5ccc
    cc5; O=C(c1sc4c(c1)nnc4NC(=O)c3ccc(N2CCN
    (C)CC2)cc3)NC(c5ccccc5)CC; CC[C@H](c1ccc
    cc1)NC(=O)c2cc3c(s2)c(n[nH]3)NC(=O)c4ccc
    (cc4)N5CCN(CC5)C    		 3-({[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]CARBONYL}AMINO)-N-[(1R)-1-PHENYLPROPYL]-1H-THIENO[3,2-C]PYRAZOLE-5-CARBOXAMIDE;
    PHA-828300
    4858
    401
    CHEMBL202609
    DB07070
    ZINC000028569243    		 2 C21 H21 F4 N O4 InChI=1S/C21H21F4NO4/c1-3
    -13(20(28)29)8-12-4-7-18(
    30-2)14(9-12)11-26-19(27)
    16-6-5-15(10-17(16)22)21(
    23,24)25/h4-7,9-10,13H,3,
    8,11H2,1-2H3,(H,26,27)(H,
    28,29)/t13-/m0/s1;
    BDLLIPYDNFENMY-ZDUSSCGKSA-N    		 CC[CH](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2F)C(F
    )(F)F)c1)C(O)=O; CC[C@@H](Cc1ccc(c(c1)CN
    C(=O)c2ccc(cc2F)C(F)(F)F)OC)C(=O)O; FC(F
    )(F)c1ccc(c(F)c1)C(=O)NCc2cc(ccc2OC)CC(C
    (=O)O)CC; CCC(Cc1ccc(c(c1)CNC(=O)c2ccc(c
    c2F)C(F)(F)F)OC)C(=O)O; CC[C@@H](Cc1ccc(
    OC)c(CNC(=O)c2ccc(cc2F)C(F)(F)F)c1)C(O)=
    O    		 (2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid;
    (S)-2-{3-[(2-fluoro-4-trifluoromethylbenzoylamino)methyl]-4-methoxybenzyl} butyric acid
    4859
    402    		 41 C7 H5 Fe2 N3 O3 S2 InChI=1S/C2H5NS2.2CN.3CO.
    2Fe/c4-1-3-2-5;5*1-2;;/h3
    H,1-2H2;;;;;;;/q;;;;2*+1;
    ;;
    LJPDYWPSPOWMIB-UHFFFAOYSA-N    		 O=C2[Fe]1(C#N)(C#[O+])S3CNCS1[Fe]23(C#[O
    +])C#N; O=C1[Fe](SCNCS[Fe]1(C#N)C#[O+])(
    C#N)C#[O+]; C1NC[S]2[Fe]3([S]1[Fe]2(C3=O
    )(C#N)C#[O+])(C#N)C#[O+]    		 dicarbonyl[bis(cyanide-kappaC)]-mu-(iminodimethanethiolatato-1kappaS:2kappaS)-mu-(oxomethylidene)diiron(2+)
    4860
    403
    CHEMBL605764
    ZINC000035984497    		 1 C20 H24 Cl N3 O4 S InChI=1S/C20H24ClN3O4S/c2
    1-15-5-1-2-6-16(15)23-9-1
    1-24(12-10-23)20(28)18(26
    )17(25)19(27)22-8-7-14-4-
    3-13-29-14/h1-6,13,17-18,
    25-26H,7-12H2,(H,22,27)/t
    17-,18-/m1/s1;
    AZEKZZSSVLIPCQ-QZTJIDSGSA-N    		 c1ccc(c(c1)N2CCN(CC2)C(=O)C(C(C(=O)NCCc3
    cccs3)O)O)Cl; c1ccc(c(c1)N2CCN(CC2)C(=O)
    [C@@H]([C@H](C(=O)NCCc3cccs3)O)O)Cl; O[C
    @H]([C@@H](O)C(=O)N1CCN(CC1)c2ccccc2Cl)C
    (=O)NCCc3sccc3; O[CH]([CH](O)C(=O)N1CCN(
    CC1)c2ccccc2Cl)C(=O)NCCc3sccc3    		 (2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
    4861
    404
    CHEMBL1738742
    ZINC000066166057    		 1 C19 H26 N6 O InChI=1S/C19H26N6O/c1-4-1
    4(11-26)21-19-22-16-15(12
    (2)3)24-25-17(16)18(23-19
    )20-10-13-8-6-5-7-9-13/h5
    -9,12,14,26H,4,10-11H2,1-
    3H3,(H,24,25)(H2,20,21,22
    ,23)/t14-/m1/s1;
    AOPRHEOJTUWSAR-CQSZACIVSA-N    		 n1c(c2c(nc1NC(CC)CO)c(nn2)C(C)C)NCc3cccc
    c3; CC[C@H](CO)Nc1nc2c(c(n1)NCc3ccccc3)[
    nH]nc2C(C)C; CC[C@H](CO)Nc1nc(NCc2ccccc2
    )c3[nH]nc(C(C)C)c3n1; CC[CH](CO)Nc1nc(NC
    c2ccccc2)c3[nH]nc(C(C)C)c3n1; CCC(CO)Nc1
    nc2c(c(n1)NCc3ccccc3)[nH]nc2C(C)C    		 (2R)-2-{[7-(benzylamino)-3-(propan-2-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino}butan-1-ol
    4862
    405
    CHEMBL465123
    DB06731
    ZINC000000004531    		 8 C16 H16 F3 N O InChI=1S/C16H16F3NO/c17-1
    6(18,19)13-6-8-14(9-7-13)
    21-15(10-11-20)12-4-2-1-3
    -5-12/h1-9,15H,10-11,20H2
    /t15-/m0/s1;
    WIQRCHMSJFFONW-HNNXBMFYSA-N    		 c1ccc(cc1)C(CCN)Oc2ccc(cc2)C(F)(F)F; NCC
    [C@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2; FC(F
    )(F)c2ccc(OC(c1ccccc1)CCN)cc2; c1ccc(cc1
    )[C@H](CCN)Oc2ccc(cc2)C(F)(F)F; NCC[CH](
    Oc1ccc(cc1)C(F)(F)F)c2ccccc2    		 (3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;
    (S)-Norfluoxetine
    4863
    406
    CHEMBL206834
    DB11851
    ZINC000022940637    		 2 C30 H31 F3 N8 O InChI=1S/C30H31F3N8O/c1-1
    9-4-7-23(13-27(19)39-29-3
    6-10-8-26(38-29)22-14-34-
    18-35-15-22)37-28(42)20-5
    -6-21(25(12-20)30(31,32)3
    3)16-41-11-9-24(17-41)40(
    2)3/h4-8,10,12-15,18,24H,
    9,11,16-17H2,1-3H3,(H,37,
    42)(H,36,38,39)/t24-/m0/s
    1;
    ZGBAJMQHJDFTQJ-DEOSSOPVSA-N    		 CN(C)[C@H]1CCN(C1)Cc2ccc(cc2C(F)(F)F)C(=
    O)Nc3ccc(C)c(Nc4nccc(n4)c5cncnc5)c3; Cc1
    ccc(cc1Nc2nccc(n2)c3cncnc3)NC(=O)c4ccc(c
    (c4)C(F)(F)F)C[N@@]5CC[C@@H](C5)N(C)C; C
    N(C)[CH]1CCN(C1)Cc2ccc(cc2C(F)(F)F)C(=O)
    Nc3ccc(C)c(Nc4nccc(n4)c5cncnc5)c3; Cc1cc
    c(cc1Nc2nccc(n2)c3cncnc3)NC(=O)c4ccc(c(c
    4)C(F)(F)F)CN5CCC(C5)N(C)C; FC(F)(F)c4cc
    (C(=O)Nc3ccc(c(Nc2nc(c1cncnc1)ccn2)c3)C)
    ccc4CN5CCC(N(C)C)C5    		 N-[3-(4,5'-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL]-4-{[(3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUOROMETHYL) BENZAMIDE;
    INNO-406
    4864
    407
    CHEMBL201868
    ZINC000014946078    		 1 C10 H13 F N2 O4 S InChI=1S/C10H13FN2O4S/c1-
    6-5-8(3-4-9(6)11)18(16,17
    )13-7(2)10(14)12-15/h3-5,
    7,13,15H,1-2H3,(H,12,14)/
    t7-/m1/s1;
    PGNDHTMCXOFNMS-SSDOTTSWSA-N    		 Cc1cc(ccc1F)S(=O)(=O)N[C@H](C)C(=O)NO; C
    [CH](N[S](=O)(=O)c1ccc(F)c(C)c1)C(=O)NO;
    Fc1c(cc(cc1)S(=O)(=O)NC(C(=O)NO)C)C; Cc
    1cc(ccc1F)S(=O)(=O)NC(C)C(=O)NO; C[C@@H]
    (N[S](=O)(=O)c1ccc(F)c(C)c1)C(=O)NO    		 N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
    4865
    408
    CHEMBL446084
    ZINC000001645453    		 8 C16 H16 F3 N O InChI=1S/C16H16F3NO/c17-1
    6(18,19)13-6-8-14(9-7-13)
    21-15(10-11-20)12-4-2-1-3
    -5-12/h1-9,15H,10-11,20H2
    /t15-/m1/s1;
    WIQRCHMSJFFONW-OAHLLOKOSA-N    		 c1ccc(cc1)C(CCN)Oc2ccc(cc2)C(F)(F)F; c1c
    cc(cc1)[C@@H](CCN)Oc2ccc(cc2)C(F)(F)F; F
    C(F)(F)c2ccc(OC(c1ccccc1)CCN)cc2; NCC[C@
    @H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2; NCC[CH
    ](Oc1ccc(cc1)C(F)(F)F)c2ccccc2    		 (3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;
    (R)-Norfluoxetine
    4866
    409
    CHEMBL2311918
    ZINC000095597972    		 2 C18 H19 N5 O4 S InChI=1S/C18H19N5O4S/c1-1
    0(24)16(19)18(25)23-28(26
    ,27)13-4-2-3-11(7-13)12-5
    -6-14-15(8-12)21-9-22-17(
    14)20/h2-10,16,24H,19H2,1
    H3,(H,23,25)(H2,20,21,22)
    /t10-,16+/m1/s1;
    QIPHQMPGDDKWIL-HWPZZCPQSA-N    		 CC(C(C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2
    )ncnc3N)N)O; C[CH](O)[CH](N)C(=O)N[S](=O
    )(=O)c1cccc(c1)c2ccc3c(N)ncnc3c2; O=C(NS
    (=O)(=O)c3cccc(c2ccc1c(ncnc1N)c2)c3)C(N)
    C(O)C; C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cc
    cc(c1)c2ccc3c(c2)ncnc3N)N)O; C[C@@H](O)[
    C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3
    c(N)ncnc3c2    		 N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
    4867
    40A
    ZINC000058631656    		 0 C12 H17 N7 O3 InChI=1S/C12H17N7O3/c1-7(
    13)2-18(4-9(21)22)8(20)3-
    19-6-17-10-11(14)15-5-16-
    12(10)19/h5-7H,2-4,13H2,1
    H3,(H,21,22)(H2,14,15,16)
    /t7-/m0/s1;
    XTYSVUVMWQVHKO-ZETCQYMHSA-N    		 C[CH](N)CN(CC(O)=O)C(=O)Cn1cnc2c(N)ncnc1
    2; O=C(O)CN(C(=O)Cn1c2ncnc(c2nc1)N)CC(N)
    C; C[C@@H](CN(CC(=O)O)C(=O)Cn1cnc2c1ncnc
    2N)N; C[C@H](N)CN(CC(O)=O)C(=O)Cn1cnc2c(
    N)ncnc12; CC(CN(CC(=O)O)C(=O)Cn1cnc2c1nc
    nc2N)N    		 N-[(2S)-2-aminopropyl]-N-[(6-amino-9H-purin-9-yl)acetyl]glycine
    4868
    40B
    CHEMBL215413
    ZINC000035049988    		 3 C19 H18 O7 P2 InChI=1S/C19H18O7P2/c20-1
    9(27(21,22)23,28(24,25)26
    )18-11-5-10-17(13-18)16-9
    -4-8-15(12-16)14-6-2-1-3-
    7-14/h1-13,20H,(H2,21,22,
    23)(H2,24,25,26);
    QLUPVXJJKKYIHH-UHFFFAOYSA-N    		 c1ccc(cc1)c2cccc(c2)c3cccc(c3)C(O)(P(=O)
    (O)O)P(=O)(O)O; O=P(O)(O)C(O)(c1cccc(c1)
    c3cccc(c2ccccc2)c3)P(=O)(O)O; OC(c1cccc(
    c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O
    )(O)=O    		 [hydroxy(1,1':3',1''-terphenyl-3-yl)methanediyl]bis(phosphonic acid)
    4869
    40C
    ZINC000058631659    		 0 C11 H17 N5 O4 InChI=1S/C11H17N5O4/c1-7(
    12)4-16(6-10(18)19)9(17)5
    -15-3-2-8(13)14-11(15)20/
    h2-3,7H,4-6,12H2,1H3,(H,1
    8,19)(H2,13,14,20)/t7-/m0
    /s1;
    GYEXNWOPJJKBBV-ZETCQYMHSA-N    		 O=C(N(CC(=O)O)CC(N)C)CN1C=CC(=NC1=O)N; C
    C(CN(CC(=O)O)C(=O)CN1C=CC(=NC1=O)N)N; C[
    CH](N)CN(CC(O)=O)C(=O)CN1C=CC(=NC1=O)N;
    C[C@H](N)CN(CC(O)=O)C(=O)CN1C=CC(=NC1=O)
    N; C[C@@H](CN(CC(=O)O)C(=O)CN1C=CC(=NC1=
    O)N)N    		 N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]-N-[(2S)-2-aminopropyl]glycine
    4870
    40D    		 2 C17 H17 Br F3 N O InChI=1S/C17H17BrF3NO/c1-
    22-10-9-15(12-5-3-2-4-6-1
    2)23-16-8-7-13(11-14(16)1
    8)17(19,20)21/h2-8,11,15,
    22H,9-10H2,1H3;
    KZCOQBCCEHGWOG-UHFFFAOYSA-N    		 CNCCC(c1ccccc1)Oc2ccc(cc2Br)C(F)(F)F; CN
    CCC(Oc1ccc(cc1Br)C(F)(F)F)c2ccccc2    		 3-[2-bromanyl-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenyl-propan-1-amine
    4871
    40E
    CHEMBL4764445
    ZINC000004312755    		 9 C5 H9 N O3 InChI=1S/C5H9NO3/c1-3(2)6
    -4(7)5(8)9/h3H,1-2H3,(H,6
    ,7)(H,8,9);
    KBMFHCMLHQGQEB-UHFFFAOYSA-N    		 CC(C)NC(=O)C(O)=O; CC(C)NC(=O)C(=O)O; O=
    C(NC(C)C)C(=O)O    		 oxo(propan-2-ylamino)acetic acid
    4872
    40F
    CHEMBL8759
    ZINC000003824390    		 7 C8 H11 N O4 InChI=1S/C8H11NO4/c9-8(7(
    12)13)2-1-3-4(5(3)8)6(10)
    11/h3-5H,1-2,9H2,(H,10,11
    )(H,12,13)/t3-,4-,5-,8-/m
    0/s1;
    VTAARTQTOOYTES-RGDLXGNYSA-N    		 O=C(O)C1C2CCC(C(=O)O)(N)C12; C1C[C@]([C@
    H]2[C@@H]1[C@@H]2C(=O)O)(C(=O)O)N; C1CC(
    C2C1C2C(=O)O)(C(=O)O)N; N[C]1(CC[CH]2[CH
    ]([CH]12)C(O)=O)C(O)=O; N[C@]1(CC[C@H]2[
    C@@H]([C@@H]12)C(O)=O)C(O)=O    		 (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
    4873
    40G
    ZINC000058631853    		 0 C12 H17 N7 O4 InChI=1S/C12H17N7O4/c1-6(
    13)2-18(4-8(21)22)7(20)3-
    19-5-15-9-10(19)16-12(14)
    17-11(9)23/h5-6H,2-4,13H2
    ,1H3,(H,21,22)(H3,14,16,1
    7,23)/t6-/m0/s1;
    KMNPWJULLUAIHL-LURJTMIESA-N    		 C[CH](N)CN(CC(O)=O)C(=O)Cn1cnc2C(=O)NC(=
    Nc12)N; C[C@@H](CN(CC(=O)O)C(=O)Cn1cnc2c
    1N=C(NC2=O)N)N; C[C@H](N)CN(CC(O)=O)C(=O
    )Cn1cnc2C(=O)NC(=Nc12)N; CC(CN(CC(=O)O)C
    (=O)Cn1cnc2c1N=C(NC2=O)N)N; O=C(O)CN(C(=
    O)Cn1c2N=C(NC(=O)c2nc1)N)CC(N)C    		 N-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)acetyl]-N-[(2S)-2-aminopropyl]glycine
    4874
    40H    		 2 C10 H13 N O4 InChI=1S/C10H13NO4/c11-10
    (8(14)15)3-9(1-2-9)5-4(6(
    5)10)7(12)13/h4-6H,1-3,11
    H2,(H,12,13)(H,14,15)/t4-
    ,5-,6+,10-/m0/s1;
    ADTIUNVCKYGIIN-AZOMRORLSA-N    		 C1CC12CC(C3C2C3C(=O)O)(C(=O)O)N; O=C(O)C
    2C3C1(CC1)CC(N)(C(=O)O)C23; N[C]1(CC2(CC
    2)[CH]3[CH]([CH]13)C(O)=O)C(O)=O; C1CC12
    C[C@]([C@H]3[C@@H]2[C@@H]3C(=O)O)(C(=O)O
    )N; N[C@]1(CC2(CC2)[C@H]3[C@@H]([C@@H]13
    )C(O)=O)C(O)=O    		 (1R,4S,5S,6S)-4-aminospiro[bicyclo[3.1.0]hexane-2,1'-cyclopropane]-4,6-dicarboxylic acid
    4875
    40I
    CHEMBL5175884    		 1 C24 H36 N4 O6 InChI=1S/C24H36N4O6/c1-14
    (2)11-18(22(31)26-17(13-2
    9)12-16-7-5-9-25-21(16)30
    )27-24(33)20(15(3)4)28-23
    (32)19-8-6-10-34-19/h6,8,
    10,13-18,20H,5,7,9,11-12H
    2,1-4H3,(H,25,30)(H,26,31
    )(H,27,33)(H,28,32)/t16-,
    17-,18-,20-/m0/s1;
    BLZXYDNCPITFHC-JPLJXNOCSA-N    		 CC(C)C[CH](NC(=O)[CH](NC(=O)c1occc1)C(C)
    C)C(=O)N[CH](C[CH]2CCCNC2=O)C=O; CC(C)CC
    (C(=O)NC(CC1CCCNC1=O)C=O)NC(=O)C(C(C)C)N
    C(=O)c2ccco2; CC(C)C[C@@H](C(=O)N[C@@H](
    C[C@@H]1CCCNC1=O)C=O)NC(=O)[C@H](C(C)C)N
    C(=O)c2ccco2; CC(C)C[C@H](NC(=O)[C@@H](N
    C(=O)c1occc1)C(C)C)C(=O)N[C@@H](C[C@@H]2
    CCCNC2=O)C=O    		 N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S}-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]furan-2-carboxamide
    4876
    40J    		 0 C12 H19 Cl3 O8 InChI=1S/C12H19Cl3O8/c13-
    1-4-7(17)10(20)12(3-14,22
    -4)23-11-9(19)8(18)6(15)5
    (2-16)21-11/h4-11,16-20H,
    1-3H2/t4-,5-,6+,7-,8+,9-,
    10+,11-,12+/m1/s1;
    BAQAVOSOZGMPRM-QBMZZYIRSA-N    		 C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)
    O)O)Cl)O; OC[CH]1O[CH](O[C]2(CCl)O[CH](C
    Cl)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1Cl;
    ClC2C(OC(OC1(OC(C(O)C1O)CCl)CCl)C(O)C2O)
    CO; C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O
    1)O[C@]2([C@H]([C@@H]([C@H](O2)CCl)O)O)C
    Cl)O)O)Cl)O; OC[C@H]1O[C@H](O[C@]2(CCl)O
    [C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@
    H](O)[C@H]1Cl    		 1,6-dichloro-1,6-dideoxy-beta-D-fructofuranosyl 4-chloro-4-deoxy-alpha-D-galactopyranoside;
    sucralose
    4877
    40K
    ZINC000008391836    		 2 C16 H11 Cl N4 O2 S2 InChI=1S/C16H11ClN4O2S2/c
    17-10-5-3-9(4-6-10)14-12(
    8-13(22)23)25-16-19-18-15
    (21(16)20-14)11-2-1-7-24-
    11/h1-7,12H,8H2,(H,22,23)
    /t12-/m0/s1;
    PIDZXRXAOSMZRQ-LBPRGKRZSA-N    		 OC(=O)C[C@@H]1Sc2nnc(n2N=C1c3ccc(Cl)cc3)
    c4sccc4; c1cc(sc1)c2nnc3n2N=C(C(S3)CC(=O
    )O)c4ccc(cc4)Cl; c1cc(sc1)c2nnc3n2N=C([C
    @@H](S3)CC(=O)O)c4ccc(cc4)Cl; Clc4ccc(C1
    =Nn2c(nnc2SC1CC(=O)O)c3sccc3)cc4; OC(=O)
    C[CH]1Sc2nnc(n2N=C1c3ccc(Cl)cc3)c4sccc4    		 [(7S)-6-(4-chlorophenyl)-3-(thiophen-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
    4878
    40L
    CHEMBL2216870
    DB09054
    ZINC000013986658    		 1 C22 H18 F N7 O InChI=1S/C22H18FN7O/c1-2-
    15(28-20-18-19(25-11-24-1
    8)26-12-27-20)21-29-16-10
    -6-9-14(23)17(16)22(31)30
    (21)13-7-4-3-5-8-13/h3-12
    ,15H,2H2,1H3,(H2,24,25,26
    ,27,28)/t15-/m0/s1;
    IFSDAJWBUCMOAH-HNNXBMFYSA-N    		 CC[C@@H](C1=Nc2cccc(c2C(=O)N1c3ccccc3)F)
    Nc4c5c(nc[nH]5)ncn4; CC[CH](Nc1ncnc2nc[n
    H]c12)C3=Nc4cccc(F)c4C(=O)N3c5ccccc5; CC
    C(C1=Nc2cccc(c2C(=O)N1c3ccccc3)F)Nc4c5c(
    nc[nH]5)ncn4; Fc1cccc2N=C(N(C(=O)c12)c3c
    cccc3)C(Nc5ncnc4ncnc45)CC; CC[C@H](Nc1nc
    nc2nc[nH]c12)C3=Nc4cccc(F)c4C(=O)N3c5ccc
    cc5    		 5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4(3H)-one
    4879
    40M    		 1 C26 H24 Cl2 N4 O3 InChI=1S/C26H24Cl2N4O3/c1
    -5-21(33)30-18-8-6-7-14(2
    )25(18)32-26-29-13-16-11-
    15(9-10-17(16)31-26)22-23
    (27)19(34-3)12-20(35-4)24
    (22)28/h6-13H,5H2,1-4H3,(
    H,30,33)(H,29,31,32);
    RZCMOTRUCYNDLA-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1Nc2ncc3cc(ccc3n2)c4c(c(
    cc(c4Cl)OC)OC)Cl)C; O=C(Nc1c(c(ccc1)C)Nc
    3ncc2cc(ccc2n3)c4c(c(cc(c4Cl)OC)OC)Cl)CC
    ; CCC(=O)Nc1cccc(C)c1Nc2ncc3cc(ccc3n2)c4
    c(Cl)c(OC)cc(OC)c4Cl    		 N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)propanamide;
    BLU9931 bound form
    4880
    40N
    CHEMBL280099
    ZINC000005581788    		 3 C16 H10 F N O3 InChI=1S/C16H10FNO3/c17-1
    1-4-2-1-3-9(11)12-6-14(19
    )10-5-15-16(21-8-20-15)7-
    13(10)18-12/h1-7H,8H2,(H,
    18,19);
    ZMYDAPJHGNEFGQ-UHFFFAOYSA-N    		 Fc1ccccc1C2=CC(=O)c3cc4OCOc4cc3N2; c1ccc
    (c(c1)C2=CC(=O)c3cc4c(cc3N2)OCO4)F; Fc4c
    cccc4C=3Nc2cc1OCOc1cc2C(=O)C=3    		 6-(2-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-8(5H)-one
    4881
    40O
    ZINC000000157937    		 8 C6 H12 O2 InChI=1S/C6H12O2/c7-5-3-1
    -2-4-6(5)8/h5-8H,1-4H2/t5
    -,6-/m1/s1;
    PFURGBBHAOXLIO-PHDIDXHHSA-N    		 C1CC[C@H]([C@@H](C1)O)O; OC1CCCCC1O; O[C
    H]1CCCC[CH]1O; O[C@@H]1CCCC[C@H]1O; C1CC
    C(C(C1)O)O    		 (1R,2R)-cyclohexane-1,2-diol
    4882
    40P
    ZINC000255288066    		 20 C41 H61 N O9 InChI=1S/C41H61NO9/c1-24-
    8-6-10-32-38(20-25(2)27(4
    )23-42-32)15-11-28(36(44)
    45)19-31(38)34-35-33(43)2
    6(3)21-40(49-34,50-35)22-
    30-9-7-13-39(47-30)16-17-
    41(51-39)37(5,46)14-12-29
    (18-24)48-41/h19,25-27,29
    -31,33-35,43,46H,1,6-18,2
    0-23H2,2-5H3,(H,44,45)/t2
    5-,26+,27-,29-,30+,31+,33
    +,34-,35+,37+,38+,39+,40+
    ,41+/m0/s1;
    ZYFHPTPXLHNGQK-OICTYLSBSA-N    		 CC1CC23CCC(=CC2C4C5C(C(CC(O4)(O5)CC6CCCC
    7(O6)CCC8(O7)C(CCC(O8)CC(=C)CCCC3=NCC1C)
    (C)O)C)O)C(=O)O; C[C@H]1CN=C2CCCC(=C)C[C
    @@H]3CC[C@@](C)(O)[C@]4(CC[C@@]5(CCC[C@H
    ](C[C@@]67C[C@@H](C)[C@@H](O)[C@@H](O6)[
    C@@H](O7)[C@H]8C=C(CC[C@]28C[C@@H]1C)C(O
    )=O)O5)O4)O3; C[C@H]1C[C@]23CCC(=C[C@@H]
    2[C@H]4[C@H]5[C@@H]([C@@H](C[C@@](O4)(O5
    )C[C@H]6CCC[C@]7(O6)CC[C@@]8(O7)[C@](CC[
    C@H](O8)CC(=C)CCCC3=NC[C@@H]1C)(C)O)C)O)
    C(=O)O; O=C(O)C8=CC3C1(C(=NCC(C)C(C)C1)C
    CC/C(=C)CC7OC6(OC2(OC(CCC2)CC45OC3C(O4)C
    (O)C(C)C5)CC6)C(O)(CC7)C)CC8; C[CH]1CN=C
    2CCCC(=C)C[CH]3CC[C](C)(O)[C]4(CC[C]5(CC
    C[CH](C[C]67C[CH](C)[CH](O)[CH](O6)[CH](
    O7)[CH]8C=C(CC[C]28C[CH]1C)C(O)=O)O5)O4)
    O3    		 Pinnatoxin A
    4883
    40Q    		 0 C14 H16 N6 O3 InChI=1S/C14H16N6O3/c15-1
    4-19-11-10(12(21)20-14)18
    -9(6-17-11)5-16-8-3-1-7(2
    -4-8)13(22)23/h1-4,9,16,1
    8H,5-6H2,(H,22,23)(H4,15,
    17,19,20,21)/t9-/m0/s1;
    OXIZGFYJYJOABB-VIFPVBQESA-N    		 NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(O)=O)CN2
    )C(=O)N1; NC1=NC2=C(N[CH](CNc3ccc(cc3)C(
    O)=O)CN2)C(=O)N1; O=C(O)c1ccc(cc1)NCC3NC
    2=C(N=C(N)NC2=O)NC3; c1cc(ccc1C(=O)O)NC[
    C@H]2CNC3=C(N2)C(=O)NC(=N3)N; c1cc(ccc1C
    (=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N    		 4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoic acid
    4884
    40R    		 0 C6 H11 N3 InChI=1S/C6H11N3/c1-2-3-4
    -9-6-7-5-8-9/h5-6H,2-4H2,
    1H3;
    NSGZEKTXHYHICN-UHFFFAOYSA-N    		 CCCCn1cncn1; n1cn(nc1)CCCC 1-butyl-1H-1,2,4-triazole
    4885
    40S
    ZINC000000391230    		 7 C6 H14 O2 InChI=1S/C6H14O2/c1-6(2-4
    -7)3-5-8/h6-8H,2-5H2,1H3;
    SXFJDZNJHVPHPH-UHFFFAOYSA-N    		 CC(CCO)CCO; OCCC(C)CCO 3-methylpentane-1,5-diol
    4886
    40T
    ZINC000058626778    		 0 C12 H18 N4 O5 InChI=1S/C12H18N4O5/c1-7-
    3-16(12(21)14-11(7)20)5-9
    (17)15(4-8(2)13)6-10(18)1
    9/h3,8H,4-6,13H2,1-2H3,(H
    ,18,19)(H,14,20,21)/t8-/m
    0/s1;
    LMRWZEVJIJNHDI-QMMMGPOBSA-N    		 O=C(N(CC(=O)O)CC(N)C)CN1C=C(C(=O)NC1=O)C
    ; C[C@H](N)CN(CC(O)=O)C(=O)CN1C=C(C)C(=O
    )NC1=O; CC1=CN(C(=O)NC1=O)CC(=O)N(C[C@H]
    (C)N)CC(=O)O; C[CH](N)CN(CC(O)=O)C(=O)CN
    1C=C(C)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)CC(
    =O)N(CC(C)N)CC(=O)O    		 N-[(2S)-2-aminopropyl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine
    4887
    40U
    CHEMBL2398717
    ZINC000096272184    		 3 C23 H33 Cl N2 O3 InChI=1S/C23H33ClN2O3/c1-
    15(2)20(25-19(27)13-16-5-
    6-16)21(28)26-12-11-23(29
    ,22(3,4)14-26)17-7-9-18(2
    4)10-8-17/h7-10,15-16,20,
    29H,5-6,11-14H2,1-4H3,(H,
    25,27)/t20-,23+/m1/s1;
    CZEQXLMAKRKHJC-OFNKIYASSA-N    		 CC(C)[C@H](C(=O)N1CC[C@@](C(C1)(C)C)(c2c
    cc(cc2)Cl)O)NC(=O)CC3CC3; CC(C)[CH](NC(=
    O)CC1CC1)C(=O)N2CC[C](O)(c3ccc(Cl)cc3)C(
    C)(C)C2; O=C(N2CCC(O)(c1ccc(Cl)cc1)C(C)(
    C2)C)C(NC(=O)CC3CC3)C(C)C; CC(C)[C@@H](N
    C(=O)CC1CC1)C(=O)N2CC[C@](O)(c3ccc(Cl)cc
    3)C(C)(C)C2; CC(C)C(C(=O)N1CCC(C(C1)(C)C
    )(c2ccc(cc2)Cl)O)NC(=O)CC3CC3    		 N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-2-cyclopropylacetamide
    4888
    40V
    ZINC000263621233    		 2 C28 H32 N4 O5 InChI=1S/C28H32N4O5/c1-37
    -13-12-31(28(34)24-16-25(
    32(35)36)23-9-4-10-29-26(
    23)27(24)33)18-19-6-5-11-
    30(17-19)22-14-20-7-2-3-8
    -21(20)15-22/h2-4,7-10,16
    ,19,22,33H,5-6,11-15,17-1
    8H2,1H3/t19-/m1/s1;
    XTNPQSRETUCLAG-LJQANCHMSA-N    		 COCCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O
    )c4cc(c5cccnc5c4O)[N+](=O)[O-]; [O-][N+]
    (=O)c1cc(c(O)c2ncccc12)C(=O)N(CCOC)CC5CC
    CN(C4Cc3ccccc3C4)C5; COCCN(C[CH]1CCCN(C1
    )C2Cc3ccccc3C2)C(=O)c4cc(c5cccnc5c4O)[N+
    ]([O-])=O; COCCN(CC1CCCN(C1)C2Cc3ccccc3C
    2)C(=O)c4cc(c5cccnc5c4O)[N+](=O)[O-]; CO
    CCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c
    4cc(c5cccnc5c4O)[N+]([O-])=O    		 N-{[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-8-hydroxy-N-(2-methoxyethyl)-5-nitroquinoline-7-carboxamide
    4889
    40W
    CHEMBL3401158
    ZINC000036486130    		 1 C18 H20 N2 O2 InChI=1S/C18H20N2O2/c1-11
    -10-20(13-6-4-12(5-7-13)1
    7(19)22)14-8-18(2,3)9-15(
    21)16(11)14/h4-7,10H,8-9H
    2,1-3H3,(H2,19,22);
    WCNWRBAQSUPKHE-UHFFFAOYSA-N    		 O=C(N)c1ccc(cc1)n3c2c(C(=O)CC(C2)(C)C)c(
    c3)C; Cc1cn(c2c1C(=O)CC(C2)(C)C)c3ccc(cc
    3)C(=O)N; Cc1cn(c2CC(C)(C)CC(=O)c12)c3cc
    c(cc3)C(N)=O    		 4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide
    4890
    40X
    ZINC000221484087    		 1 C23 H27 Cl N2 O3 InChI=1S/C23H27ClN2O3/c1-
    5-6-13-7-16-12(2)21-18(10
    -23(3,4)11-19(21)27)26(16
    )17-9-15(24)14(22(25)28)8
    -20(17)29-13/h8-9,13H,5-7
    ,10-11H2,1-4H3,(H2,25,28)
    /t13-/m0/s1;
    TXWPKOAVOIYSHT-ZDUSSCGKSA-N    		 CCC[C@H]1Cc2c(c3c(n2-c4cc(c(cc4O1)C(=O)N
    )Cl)CC(CC3=O)(C)C)C; O=C(N)c3cc4OC(Cc1n(
    c2c(c1C)C(=O)CC(C2)(C)C)c4cc3Cl)CCC; CCC
    [CH]1Cc2n(c3CC(C)(C)CC(=O)c3c2C)c4cc(Cl)
    c(cc4O1)C(N)=O; CCC[C@H]1Cc2n(c3CC(C)(C)
    CC(=O)c3c2C)c4cc(Cl)c(cc4O1)C(N)=O; CCCC
    1Cc2c(c3c(n2-c4cc(c(cc4O1)C(=O)N)Cl)CC(C
    C3=O)(C)C)C    		 (6S)-2-chloro-8,11,11-trimethyl-9-oxo-6-propyl-6,7,9,10,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carboxamide
    4891
    40Y
    CHEMBL3403716
    ZINC000221484007    		 1 C20 H22 N2 O3 InChI=1S/C20H22N2O3/c1-11
    -13-6-7-25-17-8-12(19(21)
    24)4-5-14(17)22(13)15-9-2
    0(2,3)10-16(23)18(11)15/h
    4-5,8H,6-7,9-10H2,1-3H3,(
    H2,21,24);
    CXFXSTHDYJQJAP-UHFFFAOYSA-N    		 Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(cc4OCC
    2)C(=O)N; O=C(N)c3cc4OCCc1n(c2c(c1C)C(=O
    )CC(C2)(C)C)c4cc3; Cc1c2CCOc3cc(ccc3n2c4
    CC(C)(C)CC(=O)c14)C(N)=O    		 8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carboxamide
    4892
    40Z
    ZINC000221484166    		 1 C25 H26 Cl N3 O3 InChI=1S/C25H26ClN3O3/c1-
    14-18-6-7-28(13-15-5-4-8-
    32-15)19-9-16(24(27)31)17
    (26)10-20(19)29(18)21-11-
    25(2,3)12-22(30)23(14)21/
    h4-5,8-10H,6-7,11-13H2,1-
    3H3,(H2,27,31);
    WLYVWBDERITHJM-UHFFFAOYSA-N    		 Cc1c2CCN(Cc3occc3)c4cc(C(N)=O)c(Cl)cc4n2
    c5CC(C)(C)CC(=O)c15; O=C(N)c2cc3N(CCc4c(
    c1C(=O)CC(C)(C)Cc1n4c3cc2Cl)C)Cc5occc5;
    Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4cc(c(cc4N(
    CC2)Cc5ccco5)C(=O)N)Cl    		 2-chloro-5-(furan-2-ylmethyl)-8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydro-5H-indolo[1,2-a][1,5]benzodiazepine-3-carboxamide
    4893
    410
    ZINC000033969096    		 1 C26 H24 Br N O6 S InChI=1S/C26H24BrNO6S/c27
    -21-22(34-15-20(29)30)24(
    26(32)33)35-23(21)17-10-7
    -13-19(14-17)28(18-11-5-2
    -6-12-18)25(31)16-8-3-1-4
    -9-16/h1,3-4,7-10,13-14,1
    8H,2,5-6,11-12,15H2,(H,29
    ,30)(H,32,33);
    NXCMIBOFUBPJDM-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)N(c2cccc(c2)c3c(c(c(s3)C(
    =O)O)OCC(=O)O)Br)C4CCCCC4; O=C(c1ccccc1)
    N(c2cccc(c2)c3sc(c(OCC(=O)O)c3Br)C(=O)O)
    C4CCCCC4; OC(=O)COc1c(Br)c(sc1C(O)=O)c2c
    ccc(c2)N(C3CCCCC3)C(=O)c4ccccc4    		 4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(phenylcarbonyl)amino]phenyl}thiophene-2-carboxylic acid
    4894
    411
    CHEMBL252189
    ZINC000029040179    		 1 C26 H22 Br N5 O2 InChI=1S/C26H22BrN5O2/c27
    -20-8-4-7-19(15-20)25(34)
    30-21-11-9-18(10-12-21)23
    -14-13-22(17-5-2-1-3-6-17
    )32(23)16-24(33)31-26(28)
    29/h1-15H,16H2,(H,30,34)(
    H4,28,29,31,33);
    XWWAMKGNSKOVNS-UHFFFAOYSA-N    		 [H]N=C(N)NC(=O)Cn1c(ccc1c2ccc(cc2)NC(=O)
    c3cccc(c3)Br)c4ccccc4; [H]/N=C(\N)/NC(=O
    )Cn1c(ccc1c2ccc(cc2)NC(=O)c3cccc(c3)Br)c
    4ccccc4; O=C(NC(=[N@H])N)Cn3c(ccc3c2ccc(
    NC(=O)c1cccc(Br)c1)cc2)c4ccccc4; NC(=N)N
    C(=O)Cn1c(ccc1c2ccc(NC(=O)c3cccc(Br)c3)c
    c2)c4ccccc4    		 3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide
    4895
    412
    DB07071
    ZINC000169748492    		 1 C12 H18 B N3 O3 InChI=1S/C12H18BN3O3/c14-
    12(15)16-6-5-9-1-3-10(4-2
    -9)13-18-8-11(7-17)19-13/
    h1-4,11,17H,5-8H2,(H4,14,
    15,16)/t11-/m1/s1;
    ZYCNKSJMJFKCBX-LLVKDONJSA-N    		 NC(=N)NCCc1ccc(cc1)B2OC[CH](CO)O2; [H]N=
    C(N)NCCc1ccc(cc1)B2OCC(O2)CO; NC(=N)NCCc
    1ccc(cc1)B2OC[C@@H](CO)O2; [H]/N=C(\N)/N
    CCc1ccc(cc1)B2OC[C@H](O2)CO; OCC1OB(OC1)
    c2ccc(cc2)CCNC(=[N@H])N    		 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENETHYL)GUANIDINE
    4896
    413
    CHEMBL178616
    ZINC000003932449    		 2 C31 H30 N4 O5 InChI=1S/C31H30N4O5/c1-39
    -26-18-23(14-17-25(26)40-
    19-20-8-4-2-5-9-20)27(34-
    24-15-12-22(13-16-24)29(3
    2)33)30(36)35-28(31(37)38
    )21-10-6-3-7-11-21/h2-18,
    27-28,34H,19H2,1H3,(H3,32
    ,33)(H,35,36)(H,37,38)/t2
    7-,28+/m1/s1;
    WGEGXJPYFSZDMU-IZLXSDGUSA-N    		 COc1cc(ccc1OCc2ccccc2)C(C(=O)NC(c3ccccc3
    )C(=O)O)Nc4ccc(cc4)C(=N)N; O=C(O)C(c1ccc
    cc1)NC(=O)C(c3cc(OC)c(OCc2ccccc2)cc3)Nc4
    ccc(C(=[N@H])N)cc4; COc1cc(ccc1OCc2ccccc
    2)[C@@H](Nc3ccc(cc3)C(N)=N)C(=O)N[C@H](C
    (O)=O)c4ccccc4; COc1cc(ccc1OCc2ccccc2)[C
    @H](C(=O)N[C@@H](c3ccccc3)C(=O)O)Nc4ccc(
    cc4)C(=N)N; COc1cc(ccc1OCc2ccccc2)[CH](N
    c3ccc(cc3)C(N)=N)C(=O)N[CH](C(O)=O)c4ccc
    cc4    		 (S)-[(R)-2-(4-BENZYLOXY-3-METHOXY-PHENYL)-2-(4-CARBAMIMIDOYL-PHENYLAMINO)-ACETYLAMINO]-PHENYL-ACETIC ACID
    4897
    414
    ZINC000016052378    		 2 C24 H31 N4 O7 P InChI=1S/C24H31N4O7P/c25-
    23(26)27-19-13-7-12-18(14
    -19)20(22(29)30)35-36(32,
    33)21(17-10-5-2-6-11-17)2
    8-24(31)34-15-16-8-3-1-4-
    9-16/h1,3-4,7-9,12-14,17,
    20-21H,2,5-6,10-11,15H2,(
    H,28,31)(H,29,30)(H,32,33
    )(H4,25,26,27)/t20-,21+/m
    0/s1;
    FYIHWPJXYUZMQA-LEWJYISDSA-N    		 O=P(OC(c1cccc(NC(=[N@H])N)c1)C(=O)O)(O)C
    (NC(=O)OCc2ccccc2)C3CCCCC3; NC(=N)Nc1ccc
    c(c1)[CH](O[P](O)(=O)[CH](NC(=O)OCc2cccc
    c2)C3CCCCC3)C(O)=O; [H]N=C(N)Nc1cccc(c1)
    C(C(=O)O)OP(=O)(C(C2CCCCC2)NC(=O)OCc3ccc
    cc3)O; [H]/N=C(/N)\Nc1cccc(c1)[C@@H](C(=
    O)O)O[P@@](=O)([C@H](C2CCCCC2)NC(=O)OCc3
    ccccc3)O; NC(=N)Nc1cccc(c1)[C@H](O[P@@](
    O)(=O)[C@@H](NC(=O)OCc2ccccc2)C3CCCCC3)C
    (O)=O    		 (5R,6R,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-5-CYCLOHEXYL-6-HYDROXY-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE
    4898
    415
    CHEMBL2159513
    ZINC000095573697    		 4 C18 H22 Cl N3 O2 InChI=1S/C18H22ClN3O2/c1-
    24-17-11-14(10-15(19)12-1
    7)13-20-8-5-9-21-18(23)22
    -16-6-3-2-4-7-16/h2-4,6-7
    ,10-12,20H,5,8-9,13H2,1H3
    ,(H2,21,22,23);
    UCQXABGZXQUVHG-UHFFFAOYSA-N    		 COc1cc(cc(c1)Cl)CNCCCNC(=O)Nc2ccccc2; CO
    c1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1; Clc1
    cc(cc(OC)c1)CNCCCNC(=O)Nc2ccccc2    		 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-phenylurea
    4899
    416
    CHEMBL1230209
    ZINC000033993918    		 4 C15 H14 Cl F3 O3 InChI=1S/C15H14ClF3O3/c1-
    14(2,3)9-6-11-7(5-10(9)16
    )4-8(13(20)21)12(22-11)15
    (17,18)19/h4-6,12H,1-3H3,
    (H,20,21)/t12-/m0/s1;
    QGCKNIAMHUUUDI-LBPRGKRZSA-N    		 CC(C)(C)c1cc2c(cc1Cl)C=C(C(O2)C(F)(F)F)C
    (=O)O; CC(C)(C)c1cc2O[C@@H](C(=Cc2cc1Cl)
    C(O)=O)C(F)(F)F; CC(C)(C)c1cc2O[CH](C(=C
    c2cc1Cl)C(O)=O)C(F)(F)F; CC(C)(C)c1cc2c(
    cc1Cl)C=C([C@H](O2)C(F)(F)F)C(=O)O; O=C(
    O)C1=Cc2c(OC1C(F)(F)F)cc(c(Cl)c2)C(C)(C)
    C    		 (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
    4900
    417
    CHEMBL233360
    DB07072
    ZINC000028822664    		 2 C18 H19 F6 N5 InChI=1S/C18H19F6N5/c19-1
    2-7-14(21)13(20)6-11(12)1
    0-2-1-9(5-15(10)25)28-3-4
    -29-16(8-28)26-27-17(29)1
    8(22,23)24/h6-7,9-10,15H,
    1-5,8,25H2/t9-,10+,15-/m0
    /s1;
    CNKRZILQBKJWDS-WMFXKJRFSA-N    		 N[CH]1C[CH](CC[CH]1c2cc(F)c(F)cc2F)N3CCn
    4c(C3)nnc4C(F)(F)F; c1c(c(cc(c1F)F)F)C2C
    CC(CC2N)N3CCn4c(nnc4C(F)(F)F)C3; N[C@H]1
    C[C@H](CC[C@@H]1c2cc(F)c(F)cc2F)N3CCn4c(
    C3)nnc4C(F)(F)F; c1c(c(cc(c1F)F)F)[C@H]2
    CC[C@@H](C[C@@H]2N)[N@@]3CCn4c(nnc4C(F)(
    F)F)C3; Fc1cc(c(F)cc1F)C4CCC(N3Cc2nnc(n2
    CC3)C(F)(F)F)CC4N    		 (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE
    4901
    418
    CHEMBL325029
    DB04088
    ZINC000027090034    		 1 C34 H35 N3 O12 InChI=1S/C34H35N3O12/c1-3
    -18-49-34(46)36-24(29(39)
    35-17-6-7-19-48-27-12-8-1
    1-26(38)28(27)33(45)47-2)
    20-21-13-15-22(16-14-21)3
    7(30(40)32(43)44)25-10-5-
    4-9-23(25)31(41)42/h3-5,8
    -16,24,38H,1,6-7,17-20H2,
    2H3,(H,35,39)(H,36,46)(H,
    41,42)(H,43,44)/t24-/m0/s
    1;
    JTJBRKLISQICDU-DEOSSOPVSA-N    		 COC(=O)c1c(cccc1OCCCCNC(=O)C(Cc2ccc(cc2)
    N(c3ccccc3C(=O)O)C(=O)C(=O)O)NC(=O)OCC=C
    )O; COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](C
    c2ccc(cc2)N(C(=O)C(O)=O)c3ccccc3C(O)=O)N
    C(=O)OCC=C; O=C(O)c1ccccc1N(C(=O)C(=O)O)
    c2ccc(cc2)CC(NC(=O)OC/C=C)C(=O)NCCCCOc3c
    ccc(O)c3C(=O)OC; COC(=O)c1c(cccc1OCCCCNC
    (=O)[C@H](Cc2ccc(cc2)N(c3ccccc3C(=O)O)C(
    =O)C(=O)O)NC(=O)OCC=C)O; COC(=O)c1c(O)cc
    cc1OCCCCNC(=O)[CH](Cc2ccc(cc2)N(C(=O)C(O
    )=O)c3ccccc3C(O)=O)NC(=O)OCC=C    		 2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHENYL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZ OIC ACID METHYL ESTER;
    COMPOUND 6;
    N-(ALLYLOXYCARBONYL)-4-[N-(CARBOXY-FORMYL)-2-(BENZOIC ACID)-AMINO]-L-PHENYLALANINYL-AMINO-BUTYLOXY-(6-HYDROXY-BENZOIC ACID METHYL ESTER)
    4902
    419
    CHEMBL479725
    ZINC000043203968    		 2 C31 H42 N4 O3 InChI=1S/C31H42N4O3/c1-20
    (32-5)28(36)34-27(31(2,3)
    4)30(38)35-19-18-23-16-17
    -24(26(23)35)33-29(37)25(
    21-12-8-6-9-13-21)22-14-1
    0-7-11-15-22/h6-15,20,23-
    27,32H,16-19H2,1-5H3,(H,3
    3,37)(H,34,36)/t20-,23+,2
    4-,26-,27+/m0/s1;
    BGWQMUKSEXDJIL-PCVPZPMISA-N    		 CC(C(=O)NC(C(=O)N1CCC2C1C(CC2)NC(=O)C(c3
    ccccc3)c4ccccc4)C(C)(C)C)NC; C[C@@H](C(=
    O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2
    )NC(=O)C(c3ccccc3)c4ccccc4)C(C)(C)C)NC;
    CN[CH](C)C(=O)N[CH](C(=O)N1CC[CH]2CC[CH]
    (NC(=O)C(c3ccccc3)c4ccccc4)[CH]12)C(C)(C
    )C; CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H
    ]2CC[C@H](NC(=O)C(c3ccccc3)c4ccccc4)[C@@
    H]12)C(C)(C)C; O=C(NC(C(=O)N4C3C(NC(=O)C
    (c1ccccc1)c2ccccc2)CCC3CC4)C(C)(C)C)C(NC
    )C    		 N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphenylacetamide
    4903
    41A
    CHEMBL469099
    DB07073
    ZINC000000229432    		 1 C13 H18 N2 O2 S InChI=1S/C13H18N2O2S/c1-1
    3(2)7-9-11(10(16)8-13)18-
    12(14-9)15-3-5-17-6-4-15/
    h3-8H2,1-2H3;
    DZXMARZBAUMWLK-UHFFFAOYSA-N    		 O=C2c1sc(nc1CC(C2)(C)C)N3CCOCC3; CC1(Cc2
    c(sc(n2)N3CCOCC3)C(=O)C1)C; CC1(C)CC(=O)
    c2sc(nc2C1)N3CCOCC3    		 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one
    4904
    41B
    CHEMBL3409588
    ZINC000169701503    		 2 C22 H22 Cl F N4 O3 InChI=1S/C22H22ClFN4O3/c2
    3-17-2-1-15(11-18(17)24)2
    0(13-29)28-8-4-14(12-21(2
    8)30)19-3-7-25-22(27-19)2
    6-16-5-9-31-10-6-16/h1-4,
    7-8,11-12,16,20,29H,5-6,9
    -10,13H2,(H,25,26,27)/t20
    -/m1/s1;
    PGGLRAWFUJMQBN-HXUWFJFHSA-N    		 c1cc(c(cc1C(CO)N2C=CC(=CC2=O)c3ccnc(n3)N
    C4CCOCC4)F)Cl; c1cc(c(cc1[C@@H](CO)N2C=C
    C(=CC2=O)c3ccnc(n3)NC4CCOCC4)F)Cl; Clc1c
    cc(cc1F)C(N2C(=O)C=C(C=C2)c3nc(ncc3)NC4C
    COCC4)CO; OC[C@@H](N1C=CC(=CC1=O)c2ccnc(
    NC3CCOCC3)n2)c4ccc(Cl)c(F)c4; OC[CH](N1C
    =CC(=CC1=O)c2ccnc(NC3CCOCC3)n2)c4ccc(Cl)
    c(F)c4    		 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]pyridin-2(1H)-one
    4905
    41D    		 1 C10 H15 N O4 S InChI=1S/C10H15NO4S/c12-8
    -5-10-4-1-2-6-11(10)7-3-9
    -16(13,14)15/h1-2,4,6,12H
    ,3,5,7-9H2;
    CBHRQLPSLPQVAZ-UHFFFAOYSA-N    		 c1cc[n+](c(c1)CCO)CCCS(=O)(=O)[O-]; OCCc
    1cccc[n+]1CCC[S]([O-])(=O)=O; [O-]S(=O)(
    =O)CCC[n+]1ccccc1CCO    		 3-[2-(2-hydroxyethyl)pyridinium-1-yl]propane-1-sulfonate
    4906
    41E
    CHEMBL1558383
    ZINC000011662469    		 4 C22 H26 N2 O4 S InChI=1S/C22H26N2O4S/c1-1
    5(25)19-7-8-20(29-19)22(2
    7)24-12-10-16(11-13-24)6-
    9-21(26)23-17-4-3-5-18(14
    -17)28-2/h3-5,7-8,14,16H,
    6,9-13H2,1-2H3,(H,23,26);
    OBNZBEYJKWRWKQ-UHFFFAOYSA-N    		 COc1cccc(NC(=O)CCC2CCN(CC2)C(=O)c3sc(cc3
    )C(C)=O)c1; CC(=O)c1ccc(s1)C(=O)N2CCC(CC
    2)CCC(=O)Nc3cccc(c3)OC; O=C(c3sc(C(=O)N2
    CCC(CCC(=O)Nc1cccc(OC)c1)CC2)cc3)C    		 3-{1-[(5-acetylthiophen-2-yl)carbonyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
    4907
    41F
    CHEMBL1455653
    ZINC000000270072    		 4 C17 H17 N5 O S InChI=1S/C17H17N5OS/c23-1
    7(18-13-6-7-16-15(12-13)1
    9-20-24-16)22-10-8-21(9-1
    1-22)14-4-2-1-3-5-14/h1-7
    ,12H,8-11H2,(H,18,23);
    FFLVDHOMQBCRBY-UHFFFAOYSA-N    		 O=C(Nc1ccc2snnc2c1)N3CCN(CC3)c4ccccc4; O
    =C(N2CCN(c1ccccc1)CC2)Nc3cc4nnsc4cc3; c1
    ccc(cc1)N2CCN(CC2)C(=O)Nc3ccc4c(c3)nns4    		 N-(1,2,3-benzothiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide
    4908
    41G
    ZINC000095921275    		 1 C15 H14 N5 O5 InChI=1S/C15H13N5O5/c1-19
    -6-20(12-11(19)13(23)18-1
    5(16)17-12)5-10(22)7-2-3-
    9(21)8(4-7)14(24)25/h2-4,
    6H,5H2,1H3,(H4-,16,17,18,
    21,22,23,24,25)/p+1;
    CAIXDPVMXFUQOZ-UHFFFAOYSA-O    		 Cn1c[n+](c2c1C(=O)NC(=N2)N)CC(=O)c3ccc(c
    (c3)C(=O)O)O; Cn1c[n+](CC(=O)c2ccc(O)c(c
    2)C(O)=O)c3N=C(N)NC(=O)c13; O=C(O)c1c(O)
    ccc(c1)C(=O)C[n+]3c2N=C(NC(=O)c2n(c3)C)N    		 5-[2-(2-azanyl-7-methyl-6-oxidanylidene-1H-purin-9-ium-9-yl)ethanoyl]-2-oxidanyl-benzoic acid
    4909
    41H
    ZINC000000406111    		 0 C10 H13 N O2 InChI=1S/C10H13NO2/c1-7(9
    (11)10(12)13)8-5-3-2-4-6-
    8/h2-7,9H,11H2,1H3,(H,12,
    13)/t7-,9-/m0/s1;
    IRZQDMYEJPNDEN-CBAPKCEASA-N    		 C[C@H]([C@H](N)C(O)=O)c1ccccc1; CC(c1ccc
    cc1)C(C(=O)O)N; C[C@@H](c1ccccc1)[C@@H](
    C(=O)O)N; O=C(O)C(N)C(c1ccccc1)C; C[CH](
    [CH](N)C(O)=O)c1ccccc1    		 (betaS)-beta-methyl-L-phenylalanine
    4910
    41I
    ZINC000001391243    		 1 C17 H12 Cl N3 O3 InChI=1S/C17H12ClN3O3/c18
    -11-6-8-13(9-7-11)24-14-1
    0-15(22)21(20-16(14)17(19
    )23)12-4-2-1-3-5-12/h1-10
    H,(H2,19,23);
    JNJFDMSSDRBEMQ-UHFFFAOYSA-N    		 c1ccc(cc1)N2C(=O)C=C(C(=N2)C(=O)N)Oc3ccc
    (cc3)Cl; NC(=O)C1=NN(C(=O)C=C1Oc2ccc(Cl)
    cc2)c3ccccc3; Clc3ccc(OC1=CC(=O)N(N=C1C(
    =O)N)c2ccccc2)cc3    		 4-(4-chlorophenoxy)-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxamide
    4911
    41J
    ZINC000263620662    		 19 C42 H63 N O7 InChI=1S/C42H63NO7/c1-7-3
    0-13-17-39-22-27(3)29(5)2
    5-43-34(39)12-8-10-26(2)2
    0-31-14-16-38(6,45)42(47-
    31)19-18-40(50-42)15-9-11
    -32(46-40)24-41-23-28(4)3
    5(44)37(49-41)36(48-41)33
    (39)21-30/h7,10,21,27-29,
    31-33,35-37,44-45H,1,8-9,
    11-20,22-25H2,2-6H3/b26-1
    0+/t27-,28+,29-,31-,32+,3
    3+,35+,36-,37+,38+,39+,40
    +,41+,42+/m0/s1;
    KOWHOZGQQMALMV-WVYVHXBHSA-N    		 C[C@H]1C[C@]23CCC(=C[C@@H]2[C@H]4[C@H]5[
    C@@H]([C@@H](C[C@@](O4)(O5)C[C@H]6CCC[C@
    ]7(O6)CC[C@@]8(O7)[C@](CC[C@H](O8)C/C(=C
    /CCC3=NC[C@@H]1C)/C)(C)O)C)O)C=C; C[CH]1
    CN=C2CCC=C(C)C[CH]3CC[C](C)(O)[C]4(CC[C]
    5(CCC[CH](C[C]67C[CH](C)[CH](O)[CH](O6)[
    CH](O7)[CH]8C=C(CC[C]28C[CH]1C)C=C)O5)O4
    )O3; C[C@H]1CN=C2CC/C=C(C)/C[C@@H]3CC[C@
    @](C)(O)[C@]4(CC[C@@]5(CCC[C@H](C[C@@]67
    C[C@@H](C)[C@@H](O)[C@@H](O6)[C@@H](O7)[
    C@H]8C=C(CC[C@]28C[C@@H]1C)C=C)O5)O4)O3;
    CC1CC23CCC(=CC2C4C5C(C(CC(O4)(O5)CC6CCC
    C7(O6)CCC8(O7)C(CCC(O8)CC(=CCCC3=NCC1C)C
    )(C)O)C)O)C=C; O6C78OC1(OC(CCC1(O)C)CC(=
    CCCC2=NCC(C)C(C)CC23CCC(\C=C)=CC3C5OC4(O
    C5C(O)C(C)C4)CC6CCC7)C)CC8    		 Pinnatoxin G
    4912
    41K
    ZINC000001701053    		 4 C6 H9 N O4 S InChI=1S/C6H9NO4S/c1-6(5(
    10)11)7-3(2-12-6)4(8)9/h3
    ,7H,2H2,1H3,(H,8,9)(H,10,
    11)/t3-,6+/m0/s1;
    JCAKCGQZNBEITC-BBIVZNJYSA-N    		 C[C@]1(N[C@@H](CS1)C(O)=O)C(O)=O; C[C]1(
    N[CH](CS1)C(O)=O)C(O)=O; CC1(NC(CS1)C(=O
    )O)C(=O)O; C[C@]1(N[C@@H](CS1)C(=O)O)C(=
    O)O; O=C(O)C1(SCC(C(=O)O)N1)C    		 (2R,4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid
    4913
    41L
    CHEMBL1560712
    ZINC000003187033    		 1 C15 H13 N3 O InChI=1S/C15H13N3O/c19-15
    (10-12-6-2-1-3-7-12)17-18
    -11-16-13-8-4-5-9-14(13)1
    8/h1-9,11H,10H2,(H,17,19);
    LGOMVYVBROQGHX-UHFFFAOYSA-N    		 c1ccc(cc1)CC(=O)Nn2cnc3c2cccc3; O=C(Nn1c
    2ccccc2nc1)Cc3ccccc3; O=C(Cc1ccccc1)Nn2c
    nc3ccccc23    		 N-(1H-benzimidazol-1-yl)-2-phenylacetamide
    4914
    41M
    ZINC000004899883    		 8 C16 H29 N5 O3 S InChI=1S/C16H29N5O3S/c17-
    10(15(18)23)5-3-4-8-19-13
    (22)7-2-1-6-12-14-11(9-25
    -12)20-16(24)21-14/h10-12
    ,14H,1-9,17H2,(H2,18,23)(
    H,19,22)(H2,20,21,24)/t10
    -,11-,12-,14-/m0/s1;
    BFTIPPVTTJTHLM-MNXVOIDGSA-N    		 O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCC(C(=O)N)N
    ; C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCC
    C[C@@H](C(=O)N)N)NC(=O)N2; N[CH](CCCCNC(
    =O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C(N)=O;
    N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2N
    C(=O)N[C@H]12)C(N)=O; C1C2C(C(S1)CCCCC(=
    O)NCCCCC(C(=O)N)N)NC(=O)N2    		 N~6~-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-lysinamide;
    N-epsilon-Biotinyl-lysine-amid
    4915
    41N
    CHEMBL1376995
    ZINC000001054159    		 4 C20 H20 N2 O4 InChI=1S/C20H20N2O4/c1-14
    (23)15-2-5-17(6-3-15)21-8
    -10-22(11-9-21)20(24)16-4
    -7-18-19(12-16)26-13-25-1
    8/h2-7,12H,8-11,13H2,1H3;
    DMJGPASMZSNEAZ-UHFFFAOYSA-N    		 CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3ccc4OCO
    c4c3; CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3c
    cc4c(c3)OCO4; O=C(c1ccc(cc1)N4CCN(C(=O)c
    2ccc3OCOc3c2)CC4)C    		 1-{4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl}ethanone
    4916
    41O
    ZINC000263620749    		 4 C20 H17 Cl N2 O2 InChI=1S/C20H17ClN2O2/c21
    -16-3-1-2-15(12-16)20(25)
    23-10-8-22(9-11-23)17-5-6
    -18-14(13-17)4-7-19(18)24
    /h1-7,12-13H,8-11H2;
    MKCKOQTXTLWFTQ-UHFFFAOYSA-N    		 O=C(c1cccc(Cl)c1)N4CCN(c3cc2C=CC(=O)c2cc
    3)CC4; c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)c3cc
    c4c(c3)C=CC4=O; Clc1cccc(c1)C(=O)N2CCN(C
    C2)c3ccc4C(=O)C=Cc4c3    		 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-1H-inden-1-one
    4917
    41P
    CHEMBL3632711
    ZINC000263621365    		 1 C28 H28 N4 O8 S2 InChI=1S/C28H28N4O8S2/c1-
    39-19-7-11-21(12-8-19)41(
    35,36)31(17-27(29)33)25-1
    5-16-26(24-6-4-3-5-23(24)
    25)32(18-28(30)34)42(37,3
    8)22-13-9-20(40-2)10-14-2
    2/h3-16H,17-18H2,1-2H3,(H
    2,29,33)(H2,30,34);
    ZUIXHSIMKQZYPV-UHFFFAOYSA-N    		 COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c
    2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)OC;
    O=S(=O)(N(c3c1ccccc1c(N(CC(=O)N)S(=O)(=O
    )c2ccc(OC)cc2)cc3)CC(=O)N)c4ccc(OC)cc4;
    COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N
    (CC(N)=O)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc
    24    		 2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetamide
    4918
    41Q
    CHEMBL58832
    DB00174
    ZINC000001532556    		 0 C4 H8 N2 O3 InChI=1S/C4H8N2O3/c5-2(4(
    8)9)1-3(6)7/h2H,1,5H2,(H2
    ,6,7)(H,8,9)/t2-/m0/s1;
    DCXYFEDJOCDNAF-REOHCLBHSA-N    		 N[C@@H](CC(O)=N)C(O)=O; [H]/N=C(/C[C@@H]
    (C(=O)O)N)\O; C(C(C(=O)O)N)C(=N)O; O=C(O
    )C(N)CC(=[N@H])O; N[CH](CC(O)=N)C(O)=O    		 4-imino-L-homoserine
    4919
    41R
    ZINC000263621210    		 1 C16 H25 F N2 O4 S InChI=1S/C16H25FN2O4S/c1-
    10(2)9-19(15(11(3)4)16(20
    )18-21)24(22,23)13-6-7-14
    (17)12(5)8-13/h6-8,10-11,
    15,21H,9H2,1-5H3,(H,18,20
    )/t15-/m1/s1;
    XENBIBQWLKQPNV-OAHLLOKOSA-N    		 CC(C)CN([CH](C(C)C)C(=O)NO)[S](=O)(=O)c1
    ccc(F)c(C)c1; Cc1cc(ccc1F)S(=O)(=O)N(CC(
    C)C)C(C(C)C)C(=O)NO; Fc1c(cc(cc1)S(=O)(=
    O)N(C(C(=O)NO)C(C)C)CC(C)C)C; CC(C)CN([C
    @H](C(C)C)C(=O)NO)[S](=O)(=O)c1ccc(F)c(C
    )c1; Cc1cc(ccc1F)S(=O)(=O)N(CC(C)C)[C@H]
    (C(C)C)C(=O)NO    		 N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(2-methylpropyl)-D-valinamide
    4920
    41S
    ZINC000263620463    		 1 C16 H25 F N2 O5 S InChI=1S/C16H25FN2O5S/c1-
    10(2)9-19(15(11(3)4)16(20
    )18-21)25(22,23)12-6-7-13
    (17)14(8-12)24-5/h6-8,10-
    11,15,21H,9H2,1-5H3,(H,18
    ,20)/t15-/m1/s1;
    GINWIYLMIMGVMO-OAHLLOKOSA-N    		 COc1cc(ccc1F)[S](=O)(=O)N(CC(C)C)[CH](C(
    C)C)C(=O)NO; Fc1c(OC)cc(cc1)S(=O)(=O)N(C
    (C(=O)NO)C(C)C)CC(C)C; COc1cc(ccc1F)[S](
    =O)(=O)N(CC(C)C)[C@H](C(C)C)C(=O)NO; CC(
    C)CN(C(C(C)C)C(=O)NO)S(=O)(=O)c1ccc(c(c1
    )OC)F; CC(C)CN([C@H](C(C)C)C(=O)NO)S(=O)
    (=O)c1ccc(c(c1)OC)F    		 N~2~-[(4-fluoro-3-methoxyphenyl)sulfonyl]-N-hydroxy-N~2~-(2-methylpropyl)-D-valinamide
    4921
    41T
    ZINC000263620437    		 1 C17 H28 N2 O5 S InChI=1S/C17H28N2O5S/c1-1
    2(2)10-19(16(13(3)4)17(20
    )18-21)25(22,23)15-8-6-7-
    14(9-15)11-24-5/h6-9,12-1
    3,16,21H,10-11H2,1-5H3,(H
    ,18,20)/t16-/m1/s1;
    FSBJQCWNYNVFOV-MRXNPFEDSA-N    		 O=S(=O)(N(C(C(=O)NO)C(C)C)CC(C)C)c1cc(cc
    c1)COC; CC(C)CN(C(C(C)C)C(=O)NO)S(=O)(=O
    )c1cccc(c1)COC; COCc1cccc(c1)[S](=O)(=O)
    N(CC(C)C)[CH](C(C)C)C(=O)NO; CC(C)CN([C@
    H](C(C)C)C(=O)NO)S(=O)(=O)c1cccc(c1)COC;
    COCc1cccc(c1)[S](=O)(=O)N(CC(C)C)[C@H](
    C(C)C)C(=O)NO    		 N-hydroxy-N~2~-{[3-(methoxymethyl)phenyl]sulfonyl}-N~2~-(2-methylpropyl)-D-valinamide
    4922
    41U
    CHEMBL1409777
    ZINC000001849595    		 3 C17 H21 N O2 InChI=1S/C17H21NO2/c1-18-
    13-12-15(14-8-4-3-5-9-14)
    20-17-11-7-6-10-16(17)19-
    2/h3-11,15,18H,12-13H2,1-
    2H3/t15-/m0/s1;
    ITJNARMNRKSWTA-HNNXBMFYSA-N    		 CNCCC(c1ccccc1)Oc2ccccc2OC; CNCC[C@@H](c
    1ccccc1)Oc2ccccc2OC; CNCC[C@H](Oc1ccccc1
    OC)c2ccccc2; O(c1ccccc1OC)C(c2ccccc2)CCN
    C; CNCC[CH](Oc1ccccc1OC)c2ccccc2    		 nisoxetine;
    (3S)-3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine
    4923
    41V
    ZINC000199535689    		 1 C26 H44 O3 InChI=1S/C26H44O3/c1-18(7
    -5-13-25(2,3)29)23-11-12-
    24-20(8-6-14-26(23,24)4)1
    0-9-19-15-21(27)17-22(28)
    16-19/h9-10,18,21-24,27-2
    9H,5-8,11-17H2,1-4H3/b20-
    10-/t18-,21-,22-,23-,24-,
    26-/m1/s1;
    PKFBWEUIKKCWEW-VWYYVUTKSA-N    		 CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC
    (C3)O)O)C; C[CH](CCCC(C)(C)O)[CH]1CC[CH]
    2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH2][CH
    ](O)C3; C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H
    ]2\C(CCC[C@]12C)=C/[CH]=[C@@]3C[C@@H](O)
    [CH2][C@H](O)C3; OC3CC(=C/C=C1/CCCC2(C)C
    (C(C)CCCC(O)(C)C)CCC12)\CC(O)C3; C[C@H](
    CCCC(C)(C)O)[C@H]1CC[C@H]\2[C@@]1(CCC/C2
    =C/C=C3C[C@H](C[C@@H](C3)O)O)C    		 (1R,3R,7Z,14beta,17alpha)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol
    4924
    41W
    ZINC000199535673    		 1 C26 H44 O3 InChI=1S/C26H44O3/c1-18(7
    -5-13-25(2,3)29)23-11-12-
    24-20(8-6-14-26(23,24)4)1
    0-9-19-15-21(27)17-22(28)
    16-19/h9-10,18,21-24,27-2
    9H,5-8,11-17H2,1-4H3/b20-
    10-/t18-,21-,22-,23-,24+,
    26-/m1/s1;
    PKFBWEUIKKCWEW-RXSVZSMJSA-N    		 CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC
    (C3)O)O)C; C[CH](CCCC(C)(C)O)[CH]1CC[CH]
    2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH2][CH
    ](O)C3; OC3CC(=C/C=C1/CCCC2(C)C(C(C)CCCC
    (O)(C)C)CCC12)\CC(O)C3; C[C@H](CCCC(C)(C
    )O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C/C=C3C
    [C@H](C[C@@H](C3)O)O)C; C[C@H](CCCC(C)(C
    )O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C/[CH]=[
    C@@]3C[C@@H](O)[CH2][C@H](O)C3    		 (1R,3R)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
    4925
    41X
    CHEMBL383921
    DB00234
    ZINC000003996032    		 1 C19 H23 N O3 InChI=1S/C19H23NO3/c1-2-2
    1-16-10-6-7-11-17(16)23-1
    9(15-8-4-3-5-9-15)18-14-2
    0-12-13-22-18/h3-11,18-20
    H,2,12-14H2,1H3/t18-,19-/
    m1/s1;
    CBQGYUDMJHNJBX-RTBURBONSA-N    		 CCOc1ccccc1O[C@@H]([C@H]2CNCCO2)c3ccccc3
    ; CCOc1ccccc1OC(C2OCCNC2)c3ccccc3; CCOc1
    ccccc1OC(c2ccccc2)C3CNCCO3; CCOc1ccccc1O
    [C@H](c2ccccc2)[C@H]3CNCCO3; CCOc1ccccc1
    O[CH]([CH]2CNCCO2)c3ccccc3    		 (2R)-2-[(R)-(2-ethoxyphenoxy)(phenyl)methyl]morpholine;
    Reboxetine
    4926
    41Y    		 1 C32 H41 F N2 O2 InChI=1S/C32H41FN2O2/c1-1
    9(2)18-34-29-17-25(16-28(
    33)32(29)36)31-27-14-15-3
    5(22(6)26(27)12-13-30(31)
    37-7)21(5)24-10-8-23(9-11
    -24)20(3)4/h8-13,16-17,19
    -22,34,36H,14-15,18H2,1-7
    H3/t21-,22+/m0/s1;
    XXBAYVUJUAKTFU-FCHUYYIVSA-N    		 CC1c2ccc(c(c2CCN1C(C)c3ccc(cc3)C(C)C)c4c
    c(c(c(c4)F)O)NCC(C)C)OC; CC(C)c1ccc(cc1)
    C(C)N1CCc2c(ccc(OC)c2c2cc(F)c(O)c(NCC(C)
    C)c2)C1C; C[C@@H]1c2ccc(c(c2CCN1[C@@H](C
    )c3ccc(cc3)C(C)C)c4cc(c(c(c4)F)O)NCC(C)C
    )OC; COc1ccc2[CH](C)N(CCc2c1c3cc(F)c(O)c
    (NCC(C)C)c3)[CH](C)c4ccc(cc4)C(C)C; COc1
    ccc2[C@@H](C)N(CCc2c1c3cc(F)c(O)c(NCC(C)
    C)c3)[C@@H](C)c4ccc(cc4)C(C)C    		 2-fluoro-4-[(1R)-6-methoxy-1-methyl-2-{(1S)-1-[4-(propan-2-yl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-5-yl]-6-[(2-methylpropyl)amino]phenol
    4927
    41Z
    CHEMBL3604701
    ZINC000263620952    		 1 C20 H21 N3 O InChI=1S/C20H21N3O/c1-12-
    6-4-7-13(2)17(12)11-22-18
    -10-14(3)23-19-15(18)8-5-
    9-16(19)20(21)24/h4-10H,1
    1H2,1-3H3,(H2,21,24)(H,22
    ,23);
    QTUZZGDVIHVSHA-UHFFFAOYSA-N    		 O=C(c1cccc2c(cc(nc12)C)NCc3c(cccc3C)C)N;
    Cc1cccc(c1CNc2cc(nc3c2cccc3C(=O)N)C)C;
    Cc1cc(NCc2c(C)cccc2C)c3cccc(C(N)=O)c3n1    		 4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide
    4928
    420
    ZINC000058633599    		 9 C16 H20 I N3 O3 S InChI=1S/C16H20IN3O3S/c1-
    20(2)14-7-3-6-13-12(14)5-
    4-8-15(13)24(22,23)19-10-
    9-18-16(21)11-17/h3-8,19H
    ,9-11H2,1-2H3,(H,18,21);
    QDHGMMDEGVINBU-UHFFFAOYSA-N    		 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCNC(=O)C
    I; ICC(=O)NCCNS(=O)(=O)c1cccc2c1cccc2N(C
    )C; CN(C)c1cccc2c1cccc2S(=O)(=O)NCCNC(=O
    )CI    		 N-[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONYL}AMINO)ETHYL]-2-IODOACETAMIDE
    4929
    421
    DB07074
    ZINC000038189526    		 1 C21 H19 N3 O4 InChI=1S/C21H19N3O4/c1-11
    -15(4-3-5-18(11)25)20(26)
    24-17-10-14(21(27)28-2)8-
    12-6-7-13(19(22)23)9-16(1
    2)17/h3-10,25H,1-2H3,(H3,
    22,23)(H,24,26);
    OUBRALHIKGRAMA-UHFFFAOYSA-N    		 O=C(OC)c2cc1c(cc(C(=[N@H])N)cc1)c(c2)NC(
    =O)c3cccc(O)c3C; [H]/N=C(\c1ccc2cc(cc(c2
    c1)NC(=O)c3cccc(c3C)O)C(=O)OC)/N; COC(=O
    )c1cc(NC(=O)c2cccc(O)c2C)c3cc(ccc3c1)C(N
    )=N; [H]N=C(c1ccc2cc(cc(c2c1)NC(=O)c3ccc
    c(c3C)O)C(=O)OC)N    		 6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAPHTHALENE-2-CARBOXYLIC ACID METHYL ESTER;
    METHYL 6-[AMINO(IMINO)METHYL]-4-[(3-HYDROXY-2-METHYLBENZOYL)AMINO]-2-NAPHTHOATE
    4930
    422
    CHEMBL221181
    DB07075
    ZINC000016052149    		 1 C23 H24 N6 InChI=1S/C23H24N6/c24-12-
    15-5-7-29(8-6-15)14-17-2-
    4-20-18(9-17)11-22(26-20)
    23-19-3-1-16(13-25)10-21(
    19)27-28-23/h1-4,9-11,15,
    26H,5-8,12,14,24H2,(H,27,
    28);
    WBKUBPBCFYCSRT-UHFFFAOYSA-N    		 c1cc2c(cc1CN3CCC(CC3)CN)cc([nH]2)c4c5ccc
    (cc5[nH]n4)C#N; NCC1CCN(CC1)Cc2ccc3[nH]c
    (cc3c2)c4n[nH]c5cc(ccc45)C#N; N#Cc1cc2c(
    cc1)c(nn2)c4cc3cc(ccc3n4)CN5CCC(CC5)CN    		 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE
    4931
    423    		 3 C48 H75 N13 O27 InChI=1S/C48H75N13O27/c1-
    22(65)49-34-28(68)10-46(4
    3(77)78,86-40(34)37(74)31
    (71)16-62)83-19-25-13-59(
    55-52-25)7-4-58(5-8-60-14
    -26(53-56-60)20-84-47(44(
    79)80)11-29(69)35(50-23(2
    )66)41(87-47)38(75)32(72)
    17-63)6-9-61-15-27(54-57-
    61)21-85-48(45(81)82)12-3
    0(70)36(51-24(3)67)42(88-
    48)39(76)33(73)18-64/h13-
    15,28-42,62-64,68-76H,4-1
    2,16-21H2,1-3H3,(H,49,65)
    (H,50,66)(H,51,67)(H,77,7
    8)(H,79,80)(H,81,82)/t28-
    ,29-,30-,31+,32+,33+,34+,
    35+,36+,37+,38+,39+,40+,4
    1+,42+,46+,47+,48+/m0/s1;
    NXVFRYOOZMIHRF-CLUKRANESA-N    		 O=C(O)C1(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1)
    OCc2nnn(c2)CCN(CCn3nnc(c3)COC4(OC(C(O)C(
    O)CO)C(NC(=O)C)C(O)C4)C(=O)O)CCn5nnc(c5)
    COC6(OC(C(NC(=O)C)C(O)C6)C(O)C(O)CO)C(=O
    )O; CC(=O)N[C@@H]1[C@@H](O)C[C@@](OCc2cn
    (CCN(CCn3cc(CO[C@@]4(C[C@H](O)[C@@H](NC(
    C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C(O)=O
    )nn3)CCn5cc(CO[C@@]6(C[C@H](O)[C@@H](NC(
    C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O
    )nn5)nn2)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)
    =O; CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C
    @@H]([C@@H](CO)O)O)(C(=O)O)OCc2cn(nn2)CC
    N(CCn3cc(nn3)CO[C@@]4(C[C@@H]([C@H]([C@@
    H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=
    O)O)CCn5cc(nn5)CO[C@@]6(C[C@@H]([C@H]([C
    @@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C
    (=O)O)O; CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(
    =O)O)OCc2cn(nn2)CCN(CCn3cc(nn3)COC4(CC(C
    (C(O4)C(C(CO)O)O)NC(=O)C)O)C(=O)O)CCn5cc
    (nn5)COC6(CC(C(C(O6)C(C(CO)O)O)NC(=O)C)O
    )C(=O)O)O; CC(=O)N[CH]1[CH](O)C[C](OCc2c
    n(CCN(CCn3cc(CO[C]4(C[CH](O)[CH](NC(C)=O
    )[CH](O4)[CH](O)[CH](O)CO)C(O)=O)nn3)CCn
    5cc(CO[C]6(C[CH](O)[CH](NC(C)=O)[CH](O6)
    [CH](O)[CH](O)CO)C(O)=O)nn5)nn2)(O[CH]1[
    CH](O)[CH](O)CO)C(O)=O    		 (1-{2-[bis(2-{4-[({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)methyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)methyl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid
    4932
    424    		 5 C25 H25 Cl2 N3 O4 S InChI=1S/C25H25Cl2N3O4S/c
    26-17-7-5-16(6-8-17)25(11
    -12-25)23(32)30-14-18(35(
    33,34)21-4-2-1-3-19(21)27
    )13-20(30)22(31)29-24(15-
    28)9-10-24/h1-8,15,18,20,
    28H,9-14H2,(H,29,31)/b28-
    15+/t18-,20+/m1/s1;
    JSCXGRUVBVSETN-OIRADOGLSA-N    		 Clc1ccc(cc1)C2(CC2)C(=O)N3C[CH](C[CH]3C(
    =O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl; [H
    ]N=CC1(CC1)NC(=O)C2CC(CN2C(=O)C3(CC3)c4c
    cc(cc4)Cl)S(=O)(=O)c5ccccc5Cl; [H]/N=C/C
    1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3
    )c4ccc(cc4)Cl)S(=O)(=O)c5ccccc5Cl; Clc1c
    cc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C(=O
    )NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl; O=S(
    =O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2
    )N(C(=O)C4(c3ccc(Cl)cc3)CC4)C5    		 (2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
    4933
    425    		 3 C51 H81 N13 O27 InChI=1S/C51H81N13O27/c1-
    25(68)52-37-31(71)16-49(4
    6(80)81,89-43(37)40(77)34
    (74)22-65)86-13-4-28-19-6
    2(58-55-28)10-7-61(8-11-6
    3-20-29(56-59-63)5-14-87-
    50(47(82)83)17-32(72)38(5
    3-26(2)69)44(90-50)41(78)
    35(75)23-66)9-12-64-21-30
    (57-60-64)6-15-88-51(48(8
    4)85)18-33(73)39(54-27(3)
    70)45(91-51)42(79)36(76)2
    4-67/h19-21,31-45,65-67,7
    1-79H,4-18,22-24H2,1-3H3,
    (H,52,68)(H,53,69)(H,54,7
    0)(H,80,81)(H,82,83)(H,84
    ,85)/t31-,32-,33-,34+,35+
    ,36+,37+,38+,39+,40+,41+,
    42+,43+,44+,45+,49+,50+,5
    1+/m0/s1;
    BLJKNJLUKOGWGY-UYSYNVRDSA-N    		 CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]
    ([C@@H](CO)O)O)(C(=O)O)OCCc2cn(nn2)CCN(C
    Cn3cc(nn3)CCO[C@@]4(C[C@@H]([C@H]([C@@H]
    (O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)
    O)CCn5cc(nn5)CCO[C@@]6(C[C@@H]([C@H]([C@
    @H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(
    =O)O)O; CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=
    O)O)OCCc2cn(nn2)CCN(CCn3cc(nn3)CCOC4(CC(
    C(C(O4)C(C(CO)O)O)NC(=O)C)O)C(=O)O)CCn5c
    c(nn5)CCOC6(CC(C(C(O6)C(C(CO)O)O)NC(=O)C
    )O)C(=O)O)O; CC(=O)N[C@@H]1[C@@H](O)C[C@
    @](OCCc2cn(CCN(CCn3cc(CCO[C@@]4(C[C@H](O
    )[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](
    O)CO)C(O)=O)nn3)CCn5cc(CCO[C@@]6(C[C@H](
    O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H]
    (O)CO)C(O)=O)nn5)nn2)(O[C@H]1[C@H](O)[C@
    H](O)CO)C(O)=O; CC(=O)N[CH]1[CH](O)C[C](
    OCCc2cn(CCN(CCn3cc(CCO[C]4(C[CH](O)[CH](
    NC(C)=O)[CH](O4)[CH](O)[CH](O)CO)C(O)=O)
    nn3)CCn5cc(CCO[C]6(C[CH](O)[CH](NC(C)=O)
    [CH](O6)[CH](O)[CH](O)CO)C(O)=O)nn5)nn2)
    (O[CH]1[CH](O)[CH](O)CO)C(O)=O; O=C(O)C1
    (OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1)OCCc2nnn
    (c2)CCN(CCn3nnc(c3)CCOC4(OC(C(O)C(O)CO)C
    (NC(=O)C)C(O)C4)C(=O)O)CCn5nnc(c5)CCOC6(
    OC(C(NC(=O)C)C(O)C6)C(O)C(O)CO)C(=O)O    		 2-(1-{2-[bis(2-{4-[2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)ethyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)ethyl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid
    4934
    426
    CHEMBL111575
    DB07076
    ZINC000002047484    		 1 C23 H23 N3 O2 InChI=1S/C23H23N3O2/c24-2
    2(25)17-10-8-16-13-18(11-
    9-15(16)12-17)23(27)26-19
    -4-3-7-21(14-19)28-20-5-1
    -2-6-20/h3-4,7-14,20H,1-2
    ,5-6H2,(H3,24,25)(H,26,27
    );
    FWTQOPWAMQXIMI-UHFFFAOYSA-N    		 [H]/N=C(/c1ccc2cc(ccc2c1)C(=O)Nc3cccc(c3
    )OC4CCCC4)\N; [H]N=C(c1ccc2cc(ccc2c1)C(=
    O)Nc3cccc(c3)OC4CCCC4)N; NC(=N)c1ccc2cc(
    ccc2c1)C(=O)Nc3cccc(OC4CCCC4)c3; O=C(c2c
    c1ccc(C(=[N@H])N)cc1cc2)Nc4cc(OC3CCCC3)c
    cc4    		 6-[(Z)-AMINO(IMINO)METHYL]-N-[3-(CYCLOPENTYLOXY)PHENYL]-2-NAPHTHAMIDE;
    6-[N-(3-CYCLOPENTYLOXYPHENYL)CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE
    4935
    427
    DB07077
    ZINC000169748493    		 1 C10 H14 B N3 O3 InChI=1S/C10H14BN3O3/c12-
    10(13)14-8-3-1-7(2-4-8)11
    -16-6-9(5-15)17-11/h1-4,9
    ,15H,5-6H2,(H4,12,13,14)/
    t9-/m1/s1;
    PTRUIYBNRUNGLM-SECBINFHSA-N    		 OCC1OB(OC1)c2ccc(NC(=[N@H])N)cc2; NC(=N)
    Nc1ccc(cc1)B2OC[C@@H](CO)O2; NC(=N)Nc1cc
    c(cc1)B2OC[CH](CO)O2; [H]N=C(N)Nc1ccc(cc
    1)B2OCC(O2)CO; [H]/N=C(\N)/Nc1ccc(cc1)B2
    OC[C@H](O2)CO    		 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENYL)GUANIDINE
    4936
    428    		 1 C9 H11 N3 O InChI=1S/C9H11N3O/c1-6(2)
    7-5-12-8(10-7)3-4-9(13)11
    -12/h3-6H,1-2H3,(H,11,13);
    QAOPIBXTQUXLFU-UHFFFAOYSA-N    		 CC(C)c1cn2nc(O)ccc2n1; CC(C)c1cn2c(n1)cc
    c(n2)O    		 2-(1-methylethyl)imidazo[1,2-b]pyridazin-6-ol
    4937
    429
    CHEMBL341103
    ZINC000013587215    		 1 C25 H30 N2 O10 InChI=1S/C25H30N2O10/c1-1
    5(28)27-17(12-16-8-9-20(1
    9(30)13-16)37-14-22(31)32
    )24(33)26-10-3-4-11-36-21
    -7-5-6-18(29)23(21)25(34)
    35-2/h5-9,13,17,29-30H,3-
    4,10-12,14H2,1-2H3,(H,26,
    33)(H,27,28)(H,31,32)/t17
    -/m0/s1;
    QEANZBIJPCAREV-KRWDZBQOSA-N    		 CC(=O)NC(Cc1ccc(c(c1)O)OCC(=O)O)C(=O)NCC
    CCOc2cccc(c2C(=O)OC)O; COC(=O)c1c(O)cccc
    1OCCCCNC(=O)[C@H](Cc2ccc(OCC(O)=O)c(O)c2
    )NC(C)=O; COC(=O)c1c(O)cccc1OCCCCNC(=O)[
    CH](Cc2ccc(OCC(O)=O)c(O)c2)NC(C)=O; CC(=
    O)N[C@@H](Cc1ccc(c(c1)O)OCC(=O)O)C(=O)NC
    CCCOc2cccc(c2C(=O)OC)O; O=C(OC)c2c(O)ccc
    c2OCCCCNC(=O)C(NC(=O)C)Cc1ccc(OCC(=O)O)c
    (O)c1    		 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER;
    COMPOUND 20
    4938
    42A
    CHEMBL4075970
    ZINC000014984912    		 4 C8 H5 N3 InChI=1S/C8H5N3/c9-4-6-5-
    11-8-7(6)2-1-3-10-8/h1-3,
    5H,(H,10,11);
    MUCWDACENIACBH-UHFFFAOYSA-N    		 N#Cc1c[nH]c2ncccc12; N#Cc2c1cccnc1nc2; c
    1cc2c(c[nH]c2nc1)C#N    		 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
    4939
    42B
    ZINC000002019612    		 0 C4 H9 N O3 InChI=1S/C4H9NO3/c5-2-1-3
    (6)4(7)8/h3,6H,1-2,5H2,(H
    ,7,8)/t3-/m1/s1;
    IVUOMFWNDGNLBJ-GSVOUGTGSA-N    		 NCC[C@@H](O)C(O)=O; C(CN)[C@H](C(=O)O)O;
    O=C(O)C(O)CCN; C(CN)C(C(=O)O)O; NCC[CH]
    (O)C(O)=O    		 4-AMINO-2-HYDROXYBUTANOIC ACID
    4940
    42C
    CHEMBL407391
    ZINC000013516321    		 14 C7 H9 N5 InChI=1S/C7H9N5/c1-12(2)7
    -5-6(9-3-8-5)10-4-11-7/h3
    -4H,1-2H3,(H,8,9,10,11);
    BVIAOQMSVZHOJM-UHFFFAOYSA-N    		 n1c(c2c(nc1)ncn2)N(C)C; CN(C)c1c2c(nc[nH
    ]2)ncn1; CN(C)c1ncnc2nc[nH]c12    		 N,N-dimethyl-7H-purin-6-amine
    4941
    42D
    ZINC000058626906    		 3 C11 H19 N O10 InChI=1S/C11H19NO10/c1-21
    -10(19)12-6-4(14)2-11(20,
    9(17)18)22-8(6)7(16)5(15)
    3-13/h4-8,13-16,20H,2-3H2
    ,1H3,(H,12,19)(H,17,18)/t
    4-,5+,6+,7+,8+,11+/m0/s1;
    CBSUGMQOJBEHIX-HSASFHKOSA-N    		 COC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O
    )[CH](O)CO)C(O)=O; O=C(O)C1(O)OC(C(O)C(O
    )CO)C(NC(=O)OC)C(O)C1; COC(=O)NC1C(CC(OC
    1C(C(CO)O)O)(C(=O)O)O)O; COC(=O)N[C@@H]1
    [C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O
    )(C(=O)O)O)O; COC(=O)N[C@@H]1[C@@H](O)C[
    C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O    		 3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid;
    3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulosonic acid;
    3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-D-galacto-non-2-ulosonic acid;
    3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-galacto-non-2-ulosonic acid
    4942
    42E
    ZINC000003590790    		 1 C8 H12 N3 O6 P S InChI=1S/C8H12N3O6PS/c9-5
    -1-2-11(8(12)10-5)6-4-19-
    7(17-6)3-16-18(13,14)15/h
    1-2,6-7H,3-4H2,(H2,9,10,1
    2)(H2,13,14,15)/t6-,7+/m0
    /s1;
    WUMZLKDCOINBEA-NKWVEPMBSA-N    		 C1[C@H](O[C@H](S1)COP(=O)(O)O)N2C=CC(=NC
    2=O)N; NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](C
    O[P](O)(O)=O)O2; NC1=NC(=O)N(C=C1)[CH]2C
    S[CH](CO[P](O)(O)=O)O2; C1C(OC(S1)COP(=O
    )(O)O)N2C=CC(=NC2=O)N; O=P(O)(O)OCC2OC(N
    1C(=O)N=C(N)C=C1)CS2    		 [(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate;
    3TC-MP
    4943
    42F
    CHEMBL215376
    ZINC000003785745    		 2 C16 H20 I N O2 InChI=1S/C16H20INO2/c1-18
    -12-7-8-14(18)15(16(19)20
    -2)13(9-12)10-3-5-11(17)6
    -4-10/h3-6,12-15H,7-9H2,1
    -2H3/t12-,13+,14+,15-/m0/
    s1;
    SIIICDNNMDMWCI-YJNKXOJESA-N    		 COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c3c
    cc(I)cc3)N2C; CN1[C@H]2CC[C@@H]1[C@H]([C
    @H](C2)c3ccc(cc3)I)C(=O)OC; CN1C2CCC1C(C
    (C2)c3ccc(cc3)I)C(=O)OC; COC(=O)[CH]1[CH
    ]2CC[CH](C[CH]1c3ccc(I)cc3)N2C; Ic1ccc(c
    c1)C3CC2N(C)C(CC2)C3C(=O)OC    		 methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
    4944
    42G    		 3 C21 H29 N3 O5 S InChI=1S/C21H29N3O5S/c1-1
    5(2)24-13-18(25)14-29-19-
    7-5-17(6-8-19)21(26)23-12
    -11-16-3-9-20(10-4-16)30(
    22,27)28/h3-10,15,18,24-2
    5H,11-14H2,1-2H3,(H,23,26
    )(H2,22,27,28)/t18-/m1/s1;
    GSFLHNJHWSDSTE-GOSISDBHSA-N    		 CC(C)NCC(COc1ccc(cc1)C(=O)NCCc2ccc(cc2)S
    (=O)(=O)N)O; CC(C)NC[CH](O)COc1ccc(cc1)C
    (=O)NCCc2ccc(cc2)[S](N)(=O)=O; CC(C)NC[C
    @H](COc1ccc(cc1)C(=O)NCCc2ccc(cc2)S(=O)(
    =O)N)O; CC(C)NC[C@@H](O)COc1ccc(cc1)C(=O
    )NCCc2ccc(cc2)[S](N)(=O)=O; c1(S(=O)(=O)
    N)ccc(cc1)CCNC(=O)c2ccc(cc2)OCC(O)CNC(C)
    C    		 4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide;
    aryloxy-2-hydroxypropylammine sulfonamide
    4945
    42H
    ZINC000008218951    		 3 C26 H53 N O7 P InChI=1S/C26H52NO7P/c1-5-
    6-7-8-9-10-11-12-13-14-15
    -16-17-18-19-20-26(29)32-
    23-25(28)24-34-35(30,31)3
    3-22-21-27(2,3)4/h12-13,2
    5,28H,5-11,14-24H2,1-4H3/
    p+1/b13-12-/t25-/m1/s1;
    YAMUFBLWGFFICM-PTGWMXDISA-O    		 CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P
    ](O)(=O)OCC[N+](C)(C)C; CCCCCCCCC=CCCCCC
    CCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O; C
    CCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(
    O)OCC[N+](C)(C)C)O; O=C(OCC(O)COP(=O)(OC
    C[N+](C)(C)C)O)CCCCCCC\C=C/CCCCCCCC; CCC
    CCCCCC=CCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O
    )OCC[N+](C)(C)C    		 (4R,7R,18Z)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
    4946
    42I
    CHEMBL4095682    		 2 C20 H15 N3 O2 InChI=1S/C20H15N3O2/c24-1
    6-9-6-13(7-10-16)15-8-11-
    17-18(12-15)22-23-19(17)2
    1-20(25)14-4-2-1-3-5-14/h
    1-12,24H,(H2,21,22,23,25);
    AZRYWRIZWVORFG-UHFFFAOYSA-N    		 Oc1ccc(cc1)c2ccc3c([nH]nc3NC(=O)c4ccccc4
    )c2; c1ccc(cc1)C(=O)Nc2c3ccc(cc3[nH]n2)c
    4ccc(cc4)O    		 N-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]benzamide
    4947
    42J
    CHEMBL147230
    ZINC000000404238    		 19 C8 H9 Cl2 N InChI=1S/C8H9Cl2N/c9-7-2-
    1-6(3-4-11)5-8(7)10/h1-2,
    5H,3-4,11H2;
    MQPUAVYKVIHUJP-UHFFFAOYSA-N    		 NCCc1ccc(Cl)c(Cl)c1; c1cc(c(cc1CCN)Cl)Cl
    ; Clc1ccc(cc1Cl)CCN    		 2-(3,4-dichlorophenyl)ethanamine
    4948
    42K
    CHEMBL271952
    ZINC000027433401    		 1 C14 H11 N7 O3 S InChI=1S/C14H11N7O3S/c15-
    25(23,24)8-3-1-7(2-4-8)17
    -19-13-11-9(16-14(13)22)5
    -6-10-12(11)20-21-18-10/h
    1-6,17H,(H2,15,23,24)(H,1
    6,19,22)(H,18,20,21);
    AQAPFJBZSZVEGI-UHFFFAOYSA-N    		 c1cc(ccc1NN=C2c3c(ccc4c3nn[nH]4)NC2=O)S(
    =O)(=O)N; c1cc(ccc1N/N=C\2/c3c(ccc4c3nn[
    nH]4)NC2=O)S(=O)(=O)N; N[S](=O)(=O)c1ccc
    (N\N=C2/C(=O)Nc3ccc4[nH]nnc4c23)cc1; N[S
    ](=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc4[nH]nnc4
    c23)cc1    		 4-[(2Z)-2-(7-oxidanylidene-3,6-dihydropyrrolo[3,2-e]benzotriazol-8-ylidene)hydrazinyl]benzenesulfonamide
    4949
    42L
    CHEMBL1944829
    ZINC000005996013    		 2 C16 H20 F N O2 InChI=1S/C16H20FNO2/c1-18
    -12-7-8-14(18)15(16(19)20
    -2)13(9-12)10-3-5-11(17)6
    -4-10/h3-6,12-15H,7-9H2,1
    -2H3/t12-,13+,14+,15-/m0/
    s1;
    QUSLQENMLDRCTO-YJNKXOJESA-N    		 Fc1ccc(cc1)C3CC2N(C)C(CC2)C3C(=O)OC; CN1
    [C@H]2CC[C@@H]1[C@H]([C@H](C2)c3ccc(cc3)
    F)C(=O)OC; COC(=O)[CH]1[CH]2CC[CH](C[CH]
    1c3ccc(F)cc3)N2C; CN1C2CCC1C(C(C2)c3ccc(
    cc3)F)C(=O)OC; COC(=O)[C@@H]1[C@H]2CC[C@
    @H](C[C@@H]1c3ccc(F)cc3)N2C    		 methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
    4950
    42M    		 2 C14 H14 N2 O7 InChI=1S/C14H14N2O7/c1-22
    -14-6-9(8-17)2-4-13(14)23
    -12-5-3-10(15(18)19)7-11(
    12)16(20)21/h2-7,17H,8H2,
    1H3,(H,18,19)(H,20,21)/q+
    2;
    RYNICYNSKYXXPK-UHFFFAOYSA-N    		 COc1cc(CO)ccc1Oc2ccc(cc2[N+](O)=O)[N+](O
    )=O; COc1cc(ccc1Oc2ccc(cc2[N+](=O)O)[N+]
    (=O)O)CO; O=[N+](O)c2ccc(Oc1ccc(cc1OC)CO
    )c([N+](=O)O)c2    		 {4-[4-(hydroxymethyl)-2-methoxyphenoxy]benzene-1,3-diyl}bis[hydroxy(oxo)ammonium]
    4951
    42O
    CHEMBL1204537
    ZINC000029047277    		 3 C22 H19 N O3 S InChI=1S/C22H19NO3S/c24-1
    9-11-16(10-15-6-3-5-13-4-
    1-2-7-17(13)15)20(14-8-9-
    14)21-23(19)18(12-27-21)2
    2(25)26/h1-7,11,14,18H,8-
    10,12H2,(H,25,26)/t18-/m0
    /s1;
    BMDMKWJIRFLEEY-SFHVURJKSA-N    		 c1ccc2c(c1)cccc2CC3=CC(=O)N4C(CSC4=C3C5C
    C5)C(=O)O; OC(=O)[CH]1CSC2=C(C3CC3)C(=CC
    (=O)N12)Cc4cccc5ccccc45; OC(=O)[C@@H]1CS
    C2=C(C3CC3)C(=CC(=O)N12)Cc4cccc5ccccc45;
    c1ccc2c(c1)cccc2CC3=CC(=O)N4[C@@H](CSC4
    =C3C5CC5)C(=O)O    		 (3~{R})-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
    4952
    42P
    ZINC000150124004    		 4 C21 H26 Cl N5 O4 S InChI=1S/C21H26ClN5O4S/c1
    -31-8-4-7-23-21-26-18(22)
    15(20-25-12-5-2-3-6-14(12
    )32-20)19(27-21)24-13-9-1
    1(10-28)16(29)17(13)30/h2
    -3,5-6,11,13,16-17,28-30H
    ,4,7-10H2,1H3,(H2,23,24,2
    6,27)/t11-,13-,16-,17+/m1
    /s1;
    JCZKEQVPLPZLFI-ZPUIDXCVSA-N    		 Clc4nc(nc(NC1CC(CO)C(O)C1O)c4c2nc3ccccc3
    s2)NCCCOC; COCCCNc1nc(Cl)c(c(N[CH]2C[CH]
    (CO)[CH](O)[CH]2O)n1)c3sc4ccccc4n3; COCC
    CNc1nc(Cl)c(c(N[C@@H]2C[C@H](CO)[C@@H](O
    )[C@H]2O)n1)c3sc4ccccc4n3; COCCCNc1nc(c(
    c(n1)Cl)c2nc3ccccc3s2)NC4CC(C(C4O)O)CO;
    COCCCNc1nc(c(c(n1)Cl)c2nc3ccccc3s2)N[C@@
    H]4C[C@@H]([C@H]([C@H]4O)O)CO    		 (1R,2S,3R,5R)-3-({5-(1,3-benzothiazol-2-yl)-6-chloro-2-[(3-methoxypropyl)amino]pyrimidin-4-yl}amino)-5-(hydroxymethyl)cyclopentane-1,2-diol
    4953
    42Q
    CHEMBL1254007    		 1 C21 H15 F4 N5 O2 InChI=1S/C21H15F4N5O2/c1-
    30-8-7-17-18(30)19(27-11-
    26-17)32-14-5-6-16(15(22)
    10-14)29-20(31)28-13-4-2-
    3-12(9-13)21(23,24)25/h2-
    11H,1H3,(H2,28,29,31);
    TWOLOZGQZKJZKJ-UHFFFAOYSA-N    		 Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(c4)C(F)
    (F)F)c(F)c3)c12; FC(F)(F)c1cc(ccc1)NC(=O
    )Nc4ccc(Oc2ncnc3c2n(cc3)C)cc4F; Cn1ccc2c
    1c(ncn2)Oc3ccc(c(c3)F)NC(=O)Nc4cccc(c4)C
    (F)(F)F    		 1-{2-fluoro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
    4954
    42R    		 13 C13 H14 Br N O2 InChI=1S/C13H14BrNO2/c1-1
    3(17)8-15(2)11(7-12(13)16
    )9-3-5-10(14)6-4-9/h3-7,1
    7H,8H2,1-2H3/t13-/m0/s1;
    MVIALCCOVDELCS-ZDUSSCGKSA-N    		 C[C@@]1(CN(C(=CC1=O)c2ccc(cc2)Br)C)O; CN
    1C[C@](C)(O)C(=O)C=C1c2ccc(Br)cc2; Brc2c
    cc(C1=CC(=O)C(O)(C)CN1C)cc2; CC1(CN(C(=C
    C1=O)c2ccc(cc2)Br)C)O; CN1C[C](C)(O)C(=O
    )C=C1c2ccc(Br)cc2    		 (3S)-6-(4-bromophenyl)-3-hydroxy-1,3-dimethyl-2,3-dihydropyridin-4(1H)-one
    4955
    42S
    CHEMBL501382
    ZINC000004695447    		 4 C14 H11 F3 N2 O InChI=1S/C14H11F3N2O/c15-
    14(16,17)11-6-4-5-10(9-11
    )13(19-20)18-12-7-2-1-3-8
    -12/h1-9,20H,(H,18,19);
    SFPWZRCGYUTPNJ-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=NO)c2cccc(c2)C(F)(F)F; c1c
    cc(cc1)N/C(=N\O)/c2cccc(c2)C(F)(F)F; O\N
    =C(/Nc1ccccc1)c2cccc(c2)C(F)(F)F; FC(F)(
    F)c2cccc(C(=N\O)\Nc1ccccc1)c2; ON=C(Nc1c
    cccc1)c2cccc(c2)C(F)(F)F    		 N'-hydroxy-N-phenyl-3-(trifluoromethyl)benzenecarboximidamide
    4956
    42T
    ZINC000135804814    		 4 C21 H15 Cl2 F3 N4 O2 InChI=1S/C21H15Cl2F3N4O2/
    c22-16-7-4-8-17(23)18(16)
    29-20(31)28-15-10-12(9-13
    (11-15)21(24,25)26)19(30-
    32)27-14-5-2-1-3-6-14/h1-
    11,32H,(H,27,30)(H2,28,29
    ,31);
    CPPHCXNOGUJCGB-UHFFFAOYSA-N    		 c1ccc(cc1)N=C(c2cc(cc(c2)NC(=O)Nc3c(cccc
    3Cl)Cl)C(F)(F)F)NO; c1ccc(cc1)/N=C(\c2cc
    (cc(c2)NC(=O)Nc3c(cccc3Cl)Cl)C(F)(F)F)/N
    O; ONC(=Nc1ccccc1)c2cc(NC(=O)Nc3c(Cl)ccc
    c3Cl)cc(c2)C(F)(F)F; Clc3cccc(Cl)c3NC(=O
    )Nc2cc(C(=N\c1ccccc1)/NO)cc(c2)C(F)(F)F    		 3-{[(2,6-dichlorophenyl)carbamoyl]amino}-N-hydroxy-N'-phenyl-5-(trifluoromethyl)benzenecarboximidamide;
    CBR-9379
    4957
    42U
    ZINC000022450023    		 4 C22 H23 F4 N5 InChI=1S/C22H23F4N5/c23-1
    7-4-1-15(2-5-17)21-18(14-
    29-30-21)16-3-6-20(19(13-
    16)22(24,25)26)28-9-12-31
    -10-7-27-8-11-31/h1-6,13-
    14,27-28H,7-12H2,(H,29,30
    );
    OXSJLZKYOPQBJE-UHFFFAOYSA-N    		 FC(F)(F)c4c(NCCN1CCNCC1)ccc(c3cnnc3c2ccc
    (F)cc2)c4; Fc1ccc(cc1)c2n[nH]cc2c3ccc(NC
    CN4CCNCC4)c(c3)C(F)(F)F; c1cc(ccc1c2c(c[
    nH]n2)c3ccc(c(c3)C(F)(F)F)NCCN4CCNCC4)F    		 4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[2-(piperazin-1-yl)ethyl]-2-(trifluoromethyl)aniline;
    CBR-9393
    4958
    42V
    CHEMBL3605382
    ZINC000263620579    		 1 C10 H9 N3 O2 S InChI=1S/C10H9N3O2S/c1-13
    -9(15)7(12-10(13)16)4-6-2
    -3-8(14)11-5-6/h2-5H,1H3,
    (H,11,14)(H,12,16)/b7-4+;
    IWSWTVREIULVFV-QPJJXVBHSA-N    		 CN1C(=S)NC(=C/C2=CNC(=O)C=C2)/C1=O; CN1C
    (=S)NC(=CC2=CNC(=O)C=C2)C1=O; CN1C(=O)C(
    =CC2=CNC(=O)C=C2)NC1=S; CN1C(=O)/C(=C\C2
    =CNC(=O)C=C2)/NC1=S; S=C2NC(=C\C=1C=CC(=
    O)NC=1)\C(=O)N2C    		 5-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]pyridin-2(1H)-one
    4959
    42W
    CHEMBL3605388
    ZINC000474609270    		 2 C17 H15 N3 O2 S InChI=1S/C17H15N3O2S/c1-1
    9-16(22)14(18-17(19)23)9-
    13-7-8-15(21)20(11-13)10-
    12-5-3-2-4-6-12/h2-9,11H,
    10H2,1H3,(H,18,23)/b14-9+;
    ORESZEYKAHLKRD-NTEUORMPSA-N    		 CN1C(=S)N/C(=C/C2=CN(Cc3ccccc3)C(=O)C=C2
    )C1=O; CN1C(=O)C(=CC2=CN(C(=O)C=C2)Cc3cc
    ccc3)NC1=S; C=2C(N(Cc1ccccc1)C=C(C=2)\C=
    C3\NC(N(C)C3=O)=S)=O; CN1C(=S)NC(=CC2=CN
    (Cc3ccccc3)C(=O)C=C2)C1=O    		 (E)-1-benzyl-5-((1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl)pyridin-2(1H)-one;
    1-benzyl-5-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]pyridin-2(1H)-one
    4960
    42X
    ZINC000263620547    		 5 C14 H28 N3 O8 P InChI=1S/C14H28N3O8P/c1-4
    -10(18)15-7-8-16-11(19)5-
    6-17-13(21)12(20)14(2,3)9
    -25-26(22,23)24/h12,20H,4
    -9H2,1-3H3,(H,15,18)(H,16
    ,19)(H,17,21)(H2,22,23,24
    )/t12-/m0/s1;
    IEZRALNUCGHOKF-LBPRGKRZSA-N    		 CCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)
    (O)O)O; CCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C
    (C)(C)CO[P](O)(O)=O; CCC(=O)NCCNC(=O)CCN
    C(=O)[C@@H](C(C)(C)COP(=O)(O)O)O; O=P(OC
    C(C(O)C(=O)NCCC(=O)NCCNC(=O)CC)(C)C)(O)O
    ; CCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C
    )CO[P](O)(O)=O    		 N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-[2-(propanoylamino)ethyl]-beta-alaninamide
    4961
    42Y
    ZINC000142337860    		 0 C6 H11 N O4 InChI=1S/C6H11NO4/c1-2-5(
    8)11-3-4(7)6(9)10/h4H,2-3
    ,7H2,1H3,(H,9,10)/t4-/m0/
    s1;
    SOWJJKAOEWCCAX-BYPYZUCNSA-N    		 CCC(=O)OC[C@H](N)C(O)=O; O=C(OCC(C(=O)O)
    N)CC; CCC(=O)OC[C@@H](C(=O)O)N; CCC(=O)O
    CC(C(=O)O)N; CCC(=O)OC[CH](N)C(O)=O    		 O-propanoyl-L-serine
    4962
    42Z
    CHEMBL1230217
    ZINC000058626908    		 2 C10 H7 Cl2 N3 O3 InChI=1S/C10H7Cl2N3O3/c11
    -4-1-6-7(2-5(4)12)15-9(14
    -6)10(18)13-3-8(16)17/h1-
    2H,3H2,(H,13,18)(H,14,15)
    (H,16,17);
    ALMZPAHRESNZRJ-UHFFFAOYSA-N    		 c1c2c(cc(c1Cl)Cl)nc([nH]2)C(=O)NCC(=O)O;
    OC(=O)CNC(=O)c1[nH]c2cc(Cl)c(Cl)cc2n1;
    O=C(O)CNC(=O)c2nc1cc(Cl)c(Cl)cc1n2    		 N-[(5,6-dichloro-1H-benzimidazol-2-yl)carbonyl]glycine
    4963
    430
    ZINC000064746576    		 1 C21 H16 F3 N3 O2 S InChI=1S/C21H16F3N3O2S/c1
    -12(13-6-2-3-7-14(13)21(2
    2,23)24)29-17-10-18(30-19
    (17)20(25)28)27-11-26-15-
    8-4-5-9-16(15)27/h2-12H,1
    H3,(H2,25,28)/t12-/m1/s1;
    SQYKBXHMNBHADB-GFCCVEGCSA-N    		 C[CH](Oc1cc(sc1C(N)=O)n2cnc3ccccc23)c4cc
    ccc4C(F)(F)F; FC(F)(F)c1ccccc1C(Oc4c(sc(
    n3cnc2ccccc23)c4)C(=O)N)C; CC(c1ccccc1C(
    F)(F)F)Oc2cc(sc2C(=O)N)n3cnc4c3cccc4; C[
    C@H](c1ccccc1C(F)(F)F)Oc2cc(sc2C(=O)N)n3
    cnc4c3cccc4; C[C@@H](Oc1cc(sc1C(N)=O)n2c
    nc3ccccc23)c4ccccc4C(F)(F)F    		 5-(1H-benzimidazol-1-yl)-3-{(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy}thiophene-2-carboxamide
    4964
    431
    CHEMBL16861
    ZINC000000057876    		 2 C16 H12 O2 InChI=1S/C16H12O2/c1-11-6
    -8-12(9-7-11)16-10-14(17)
    13-4-2-3-5-15(13)18-16/h2
    -10H,1H3;
    OPHKKQQCOYMLPW-UHFFFAOYSA-N    		 O=C1c3c(OC(=C1)c2ccc(cc2)C)cccc3; Cc1ccc
    (cc1)C2=CC(=O)c3ccccc3O2    		 2-(4-methylphenyl)-4H-chromen-4-one;
    4'-methylflavone
    4965
    432
    ZINC000043131376    		 0 C7 H13 N O4 InChI=1S/C7H13NO4/c1-2-3-
    6(9)12-4-5(8)7(10)11/h5H,
    2-4,8H2,1H3,(H,10,11)/t5-
    /m0/s1;
    HTDGDRZVMBNEMO-YFKPBYRVSA-N    		 CCCC(=O)OCC(C(=O)O)N; CCCC(=O)OC[CH](N)C
    (O)=O; CCCC(=O)OC[C@H](N)C(O)=O; O=C(OCC
    (C(=O)O)N)CCC; CCCC(=O)OC[C@@H](C(=O)O)N    		 O-butanoyl-L-serine
    4966
    433
    CHEMBL435278
    ZINC000003870758    		 2 C28 H28 Cl3 F N2 O4 InChI=1S/C28H28Cl3FN2O4/c
    1-28(2,26(35)36)38-19-13-
    11-18(12-14-19)6-5-16-34(
    17-15-20-21(29)7-3-9-23(2
    0)32)27(37)33-24-10-4-8-2
    2(30)25(24)31/h3-4,7-14H,
    5-6,15-17H2,1-2H3,(H,33,3
    7)(H,35,36);
    YMWJDWJXIXITMD-UHFFFAOYSA-N    		 CC(C)(C(=O)O)Oc1ccc(cc1)CCCN(CCc2c(cccc2
    Cl)F)C(=O)Nc3cccc(c3Cl)Cl; CC(C)(Oc1ccc(
    CCCN(CCc2c(F)cccc2Cl)C(=O)Nc3cccc(Cl)c3C
    l)cc1)C(O)=O; Clc3c(NC(=O)N(CCc1c(F)cccc
    1Cl)CCCc2ccc(OC(C(=O)O)(C)C)cc2)cccc3Cl    		 2-(4-{3-[1-[2-(2-CHLORO-6-FLUORO-PHENYL)-ETHYL]-3-(2,3-DICHLORO-PHENYL)-UREIDO]-PROPYL}-PHENOXY)-2-METHYL-PROPIONIC ACID;
    GW2433
    4967
    434
    DB04330
    ZINC000058660884    		 2 C29 H19 Cl2 N3 O6 S InChI=1S/C29H19Cl2N3O6S/c
    1-13-2-8-17-18(10-13)26(3
    6)29(25(17)35)23(28(38)39
    )22(24(40-29)15-5-9-19(30
    )20(31)11-15)27(37)32-16-
    6-3-14(4-7-16)21-12-41-34
    -33-21/h2-12,22-24H,1H3,(
    H,32,37)(H,38,39)/t22-,23
    -,24-,29+/m0/s1;
    KNRVCCXHLSHTFW-HGPRPZRGSA-N    		 Cc1ccc2C(=O)[C]3(O[CH]([CH]([CH]3C(O)=O)
    C(=O)Nc4ccc(cc4)c5csnn5)c6ccc(Cl)c(Cl)c6
    )C(=O)c2c1; Clc1ccc(cc1Cl)C6OC3(C(=O)c2c
    cc(cc2C3=O)C)C(C(=O)O)C6C(=O)Nc5ccc(c4nn
    sc4)cc5; Cc1ccc2c(c1)C(=O)[C@]3(C2=O)[C@
    @H]([C@@H]([C@@H](O3)c4ccc(c(c4)Cl)Cl)C(
    =O)Nc5ccc(cc5)c6csnn6)C(=O)O; Cc1ccc2C(=
    O)[C@@]3(O[C@H]([C@H]([C@H]3C(O)=O)C(=O)
    Nc4ccc(cc4)c5csnn5)c6ccc(Cl)c(Cl)c6)C(=O
    )c2c1; Cc1ccc2c(c1)C(=O)C3(C2=O)C(C(C(O3
    )c4ccc(c(c4)Cl)Cl)C(=O)Nc5ccc(cc5)c6csnn
    6)C(=O)O    		 SPIRO[3-CARBOXY-4-{(4-[1,2,3]THIADIAZOL-4-YL-PHENYL)-AMINO-CARBONYL} -5-[3,4-DICHLORO-PHENYL]-TETRAHYDROFURAN-2,2'-5-METHYL-INDAN-1,3-DIONE];
    BILH 434
    4968
    435
    CHEMBL3087052
    ZINC000098208474    		 1 C19 H18 N4 O3 S InChI=1S/C19H18N4O3S/c1-1
    3-11-16(12-14(2)19(13)24)
    22-21-15-6-8-17(9-7-15)27
    (25,26)23-18-5-3-4-10-20-
    18/h3-12,24H,1-2H3,(H,20,
    23)/b22-21+;
    UPZISPNEBVCTRN-QURGRASLSA-N    		 Cc1cc(cc(c1O)C)/N=N/c2ccc(cc2)S(=O)(=O)N
    c3ccccn3; O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c
    2cc(c(O)c(c2)C)C)cc3; Cc1cc(cc(c1O)C)N=N
    c2ccc(cc2)S(=O)(=O)Nc3ccccn3; Cc1cc(cc(C
    )c1O)N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3    		 4-[(E)-(4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide
    4969
    436
    ZINC000098208475    		 1 C42 H56 F2 N8 O6 InChI=1S/C42H56F2N8O6/c1-
    7-33(49-39(55)21(3)45-5)4
    1(57)51-19-27(53)15-25(51
    )17-31-29-11-9-23(43)13-3
    5(29)47-37(31)38-32(30-12
    -10-24(44)14-36(30)48-38)
    18-26-16-28(54)20-52(26)4
    2(58)34(8-2)50-40(56)22(4
    )46-6/h9-14,21-22,25-28,3
    3-34,45-48,53-54H,7-8,15-
    20H2,1-6H3,(H,49,55)(H,50
    ,56)/t21-,22-,25-,26-,27-
    ,28-,33-,34+/m0/s1;
    PKWRMUKBEYJEIX-MNBKFCNDSA-N    		 O=C(N6C(Cc5c1ccc(F)cc1nc5c3c(c2ccc(F)cc2
    n3)CC4N(C(=O)C(NC(=O)C(NC)C)CC)CC(O)C4)C
    C(O)C6)C(NC(=O)C(NC)C)CC; CC[C@H](C(=O)N
    1C[C@H](C[C@H]1Cc2c3ccc(cc3[nH]c2c4c(c5c
    cc(cc5[nH]4)F)C[C@@H]6C[C@@H](CN6C(=O)[C
    @H](CC)NC(=O)[C@H](C)NC)O)F)O)NC(=O)[C@H
    ](C)NC; CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1
    C[C@@H](O)C[C@H]1Cc2c([nH]c3cc(F)ccc23)c
    4[nH]c5cc(F)ccc5c4C[C@@H]6C[C@H](O)CN6C(
    =O)[C@@H](CC)NC(=O)[C@H](C)NC; CC[CH](NC
    (=O)[CH](C)NC)C(=O)N1C[CH](O)C[CH]1Cc2c(
    [nH]c3cc(F)ccc23)c4[nH]c5cc(F)ccc5c4C[CH
    ]6C[CH](O)CN6C(=O)[CH](CC)NC(=O)[CH](C)N
    C; CCC(C(=O)N1CC(CC1Cc2c3ccc(cc3[nH]c2c4
    c(c5ccc(cc5[nH]4)F)CC6CC(CN6C(=O)C(CC)NC
    (=O)C(C)NC)O)F)O)NC(=O)C(C)NC
    4970
    437
    CHEMBL1271167
    ZINC000058660948    		 1 C25 H26 N4 O2 InChI=1S/C25H26N4O2/c1-25
    (2,3)22-15-23(29(28-22)19
    -13-11-17(16-30)12-14-19)
    27-24(31)26-21-10-6-8-18-
    7-4-5-9-20(18)21/h4-15,30
    H,16H2,1-3H3,(H2,26,27,31
    );
    MKYJHFRHAZBFKJ-UHFFFAOYSA-N    		 O=C(Nc2c1ccccc1ccc2)Nc4cc(nn4c3ccc(cc3)C
    O)C(C)(C)C; CC(C)(C)c1cc(n(n1)c2ccc(cc2)
    CO)NC(=O)Nc3cccc4c3cccc4; CC(C)(C)c1cc(N
    C(=O)Nc2cccc3ccccc23)n(n1)c4ccc(CO)cc4    		 1-{3-tert-butyl-1-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl}-3-naphthalen-1-ylurea
    4971
    438
    ZINC000039300630    		 4 C33 H35 F2 N5 O4 InChI=1S/C33H35F2N5O4/c1-
    38(2)23-11-12-26(33(41)42
    )27(17-23)44-32-29(35)30(
    40-14-13-24(19-40)39(3)4)
    28(34)31(37-32)43-25-10-6
    -9-22(16-25)21-8-5-7-20(1
    5-21)18-36/h5-12,15-17,24
    H,13-14,18-19,36H2,1-4H3,
    (H,41,42)/t24-/m1/s1;
    WIFBOPRNBMRLLS-XMMPIXPASA-N    		 CN(C)[CH]1CCN(C1)c2c(F)c(Oc3cccc(c3)c4cc
    cc(CN)c4)nc(Oc5cc(ccc5C(O)=O)N(C)C)c2F;
    CN(C)[C@@H]1CCN(C1)c2c(F)c(Oc3cccc(c3)c4
    cccc(CN)c4)nc(Oc5cc(ccc5C(O)=O)N(C)C)c2F
    ; CN(C)c1ccc(c(c1)Oc2c(c(c(c(n2)Oc3cccc(
    c3)c4cccc(c4)CN)F)N5CC[C@H](C5)N(C)C)F)C
    (=O)O; O=C(O)c5ccc(N(C)C)cc5Oc3nc(Oc2cc(
    c1cccc(c1)CN)ccc2)c(F)c(c3F)N4CCC(N(C)C)
    C4; CN(C)c1ccc(c(c1)Oc2c(c(c(c(n2)Oc3ccc
    c(c3)c4cccc(c4)CN)F)N5CCC(C5)N(C)C)F)C(=
    O)O    		 2-[(6-{[3'-(aminomethyl)biphenyl-3-yl]oxy}-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluoropyridin-2-yl)oxy]-4-(dimethylamino)benzoic acid
    4972
    439
    CHEMBL1614790
    ZINC000035834638    		 2 C25 H26 Cl N3 O3 S InChI=1S/C25H26ClN3O3S/c1
    -28(2)24-10-5-18-14-20(7-
    9-22(18)24)29-12-11-23(25
    (29)30)27-33(31,32)21-8-4
    -16-13-19(26)6-3-17(16)15
    -21/h3-4,6-9,13-15,23-24,
    27H,5,10-12H2,1-2H3/t23-,
    24+/m0/s1;
    DBFTVRMJVISJEX-BJKOFHAPSA-N    		 CN(C)C1CCc2c1ccc(c2)N3CCC(C3=O)NS(=O)(=O
    )c4ccc5cc(ccc5c4)Cl; CN(C)[CH]1CCc2cc(cc
    c12)N3CC[CH](N[S](=O)(=O)c4ccc5cc(Cl)ccc
    5c4)C3=O; CN(C)[C@@H]1CCc2c1ccc(c2)N3CC[
    C@@H](C3=O)NS(=O)(=O)c4ccc5cc(ccc5c4)Cl;
    CN(C)[C@@H]1CCc2cc(ccc12)N3CC[C@H](N[S]
    (=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O    		 6-CHLORO-N-{(3S)-1-[(1S)-1-(DIMETHYLAMINO)-2,3-DIHYDRO-1H-INDEN-5-YL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE
    4973
    43A
    CHEMBL202930
    DB07078
    ZINC000014956244    		 1 C20 H16 N2 O3 InChI=1S/C20H16N2O3/c1-25
    -19-10-13(5-7-18(19)23)12
    -4-6-15-16(11-14-3-2-8-21
    -14)20(24)22-17(15)9-12/h
    2-11,21,23H,1H3,(H,22,24)
    /b16-11-;
    AYSXURJZVXBSRV-WJDWOHSUSA-N    		 COc1cc(ccc1O)c2ccc3c(NC(=O)C3=Cc4[nH]ccc
    4)c2; COc1cc(ccc1O)c2ccc\3c(NC(=O)C\3=C\
    c4[nH]ccc4)c2; O=C2C(\c1ccc(cc1N2)c3ccc(
    O)c(OC)c3)=C/c4cccn4; COc1cc(ccc1O)c2ccc
    3c(c2)NC(=O)C3=Cc4ccc[nH]4    		 (3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMETHYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE
    4974
    43B
    CHEMBL1230221
    ZINC000044460252    		 4 C36 H30 N4 O5 S3 InChI=1S/C36H30N4O5S3/c41
    -36(39-48(44,45)30-17-18-
    31(33(24-30)40(42)43)37-2
    1-22-46-29-9-5-2-6-10-29)
    27-14-12-26(13-15-27)28-1
    6-19-34-32(23-28)38-35(47
    -34)20-11-25-7-3-1-4-8-25
    /h1-10,12-19,23-24,37H,11
    ,20-22H2,(H,39,41);
    KYLSTDPZEIQYFX-UHFFFAOYSA-N    		 c1ccc(cc1)CCc2nc3cc(ccc3s2)c4ccc(cc4)C(=
    O)NS(=O)(=O)c5ccc(c(c5)[N+](=O)[O-])NCCS
    c6ccccc6; [O-][N+](=O)c2cc(ccc2NCCSc1ccc
    cc1)S(=O)(=O)NC(=O)c6ccc(c3cc4nc(sc4cc3)
    CCc5ccccc5)cc6; [O-][N+](=O)c1cc(ccc1NCC
    Sc2ccccc2)[S](=O)(=O)NC(=O)c3ccc(cc3)c4c
    cc5sc(CCc6ccccc6)nc5c4    		 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE
    4975
    43C
    CHEMBL3415176
    ZINC000065410133    		 1 C21 H18 N6 InChI=1S/C21H18N6/c1-16-1
    4-27(25-24-16)12-11-26-15
    -23-20(18-5-3-2-4-6-18)21
    (26)19-9-7-17(13-22)8-10-
    19/h2-10,14-15H,11-12H2,1
    H3;
    OAPIWVHFYSEARE-UHFFFAOYSA-N    		 Cc1cn(CCn2cnc(c3ccccc3)c2c4ccc(cc4)C#N)n
    n1; N#Cc1ccc(cc1)c3n(cnc3c2ccccc2)CCn4nn
    c(c4)C; Cc1cn(nn1)CCn2cnc(c2c3ccc(cc3)C#
    N)c4ccccc4    		 4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
    4976
    43D
    CHEMBL3415182
    ZINC000263621294    		 1 C19 H18 N8 InChI=1S/C19H18N8/c1-14-1
    1-27(24-23-14)8-7-26-13-2
    1-18(17-10-22-25(2)12-17)
    19(26)16-5-3-15(9-20)4-6-
    16/h3-6,10-13H,7-8H2,1-2H
    3;
    YPRKVQKJNRKXFN-UHFFFAOYSA-N    		 Cn1cc(cn1)c2ncn(CCn3cc(C)nn3)c2c4ccc(cc4
    )C#N; Cc1cn(nn1)CCn2cnc(c2c3ccc(cc3)C#N)
    c4cnn(c4)C; N#Cc1ccc(cc1)c3n(cnc3c2cn(nc
    2)C)CCn4nnc(c4)C    		 4-{4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-5-yl}benzonitrile
    4977
    43E
    CHEMBL2159535
    ZINC000095580149    		 5 C15 H17 Cl2 N3 O S InChI=1S/C15H17Cl2N3OS/c1
    6-12-6-11(7-13(17)8-12)9-
    18-3-1-4-19-15(21)20-14-2
    -5-22-10-14/h2,5-8,10,18H
    ,1,3-4,9H2,(H2,19,20,21);
    DGBJLEREWKGWML-UHFFFAOYSA-N    		 c1cscc1NC(=O)NCCCNCc2cc(cc(c2)Cl)Cl; O=C
    (NCCCNCc1cc(Cl)cc(Cl)c1)Nc2ccsc2; Clc1cc
    (Cl)cc(CNCCCNC(=O)Nc2cscc2)c1    		 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-thiophen-3-ylurea
    4978
    43F
    CHEMBL240807
    ZINC000028869363    		 2 C14 H11 Cl3 O2 InChI=1S/C14H11Cl3O2/c1-1
    8-14-6-9(8-15)2-4-13(14)1
    9-12-5-3-10(16)7-11(12)17
    /h2-7H,8H2,1H3;
    KGFZDWAEBKKPMK-UHFFFAOYSA-N    		 Clc2cc(Cl)ccc2Oc1ccc(cc1OC)CCl; COc1cc(c
    cc1Oc2ccc(cc2Cl)Cl)CCl; COc1cc(CCl)ccc1O
    c2ccc(Cl)cc2Cl    		 2,4-DICHLORO-1-[4-(CHLOROMETHYL)-2-METHOXYPHENOXY]BENZENE
    4979
    43G
    CHEMBL3425734
    ZINC000144182227    		 1 C17 H13 N O2 InChI=1S/C17H13NO2/c19-16
    -9-10-18(12-17(16)20)15-8
    -4-7-14(11-15)13-5-2-1-3-
    6-13/h1-12,20H;
    IAMQYYMWXQPFDC-UHFFFAOYSA-N    		 c1ccc(cc1)c2cccc(c2)N3C=CC(=O)C(=C3)O; O
    =C3C=CN(c2cccc(c1ccccc1)c2)C=C3O; OC1=CN
    (C=CC1=O)c2cccc(c2)c3ccccc3    		 1-(biphenyl-3-yl)-3-hydroxypyridin-4(1H)-one
    4980
    43H
    CHEMBL3425744
    ZINC000199167708    		 1 C17 H14 B N O4 InChI=1S/C17H14BNO4/c20-1
    6-11-19(10-15(17(16)21)18
    (22)23)14-8-4-7-13(9-14)1
    2-5-2-1-3-6-12/h1-11,20,2
    2-23H;
    RJVMGRMKRJSOAH-UHFFFAOYSA-N    		 B(C1=CN(C=C(C1=O)O)c2cccc(c2)c3ccccc3)(O
    )O; OB(O)C1=CN(C=C(O)C1=O)c2cccc(c2)c3cc
    ccc3; O=C3C(=CN(c2cccc(c1ccccc1)c2)C=C3O
    )B(O)O    		 [1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acid
    4981
    43I
    CHEMBL1921858
    ZINC000073160825    		 1 C23 H31 Cl2 N7 O InChI=1S/C23H31Cl2N7O/c1-
    2-17-14-31(23-20(25)28-19
    (22(27)33)21(26)29-23)11-
    12-32(17)18-7-9-30(10-8-1
    8)13-15-3-5-16(24)6-4-15/
    h3-6,17-18H,2,7-14H2,1H3,
    (H2,26,29)(H2,27,33)/t17-
    /m0/s1;
    UYDYJFWSPRQEAX-KRWDZBQOSA-N    		 CC[CH]1CN(CCN1C2CCN(CC2)Cc3ccc(Cl)cc3)c4
    nc(N)c(nc4Cl)C(N)=O; CC[C@H]1CN(CCN1C2CC
    N(CC2)Cc3ccc(Cl)cc3)c4nc(N)c(nc4Cl)C(N)=
    O; CC[C@H]1CN(CCN1C2CCN(CC2)Cc3ccc(cc3)C
    l)c4c(nc(c(n4)N)C(=O)N)Cl; CCC1CN(CCN1C2
    CCN(CC2)Cc3ccc(cc3)Cl)c4c(nc(c(n4)N)C(=O
    )N)Cl    		 3-azanyl-6-chloranyl-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-piperazin-1-yl]pyrazine-2-carboxamide
    4982
    43J
    CHEMBL3425743
    ZINC000148067150    		 3 C17 H14 N2 O2 InChI=1S/C17H14N2O2/c1-19
    -16(18-11-15(20)17(19)21)
    14-9-5-8-13(10-14)12-6-3-
    2-4-7-12/h2-11,20H,1H3;
    XFQLJHLLJPLAPL-UHFFFAOYSA-N    		 CN1C(=O)C(=CN=C1c2cccc(c2)c3ccccc3)O; CN
    1C(=NC=C(C1=O)O)c2cccc(c2)c3ccccc3; O=C3
    C(O)=CN=C(c2cccc(c1ccccc1)c2)N3C    		 2-(biphenyl-3-yl)-5-hydroxy-3-methylpyrimidin-4(3H)-one
    4983
    43K
    CHEMBL3394057
    ZINC000118745238    		 1 C24 H15 F2 N5 O2 InChI=1S/C24H15F2N5O2/c25
    -21-9-14(5-7-28-21)18-10-
    17-20(11-30-18)33-19-4-3-
    13(15-2-1-6-29-22(15)26)8
    -16(19)24(17)12-32-23(27)
    31-24/h1-11H,12H2,(H2,27,
    31)/t24-/m0/s1;
    LEFDLEYZSDTVMO-DEOSSOPVSA-N    		 c1cc(c(nc1)F)c2ccc3c(c2)[C@@]4(COC(=N4)N
    )c5cc(ncc5O3)c6ccnc(c6)F; NC1=N[C@@]2(CO
    1)c3cc(ccc3Oc4cnc(cc24)c5ccnc(F)c5)c6ccc
    nc6F; Fc1nccc(c1)c6ncc5Oc3ccc(c2cccnc2F)
    cc3C4(N=C(OC4)N)c5c6; c1cc(c(nc1)F)c2ccc
    3c(c2)C4(COC(=N4)N)c5cc(ncc5O3)c6ccnc(c6
    )F; NC1=N[C]2(CO1)c3cc(ccc3Oc4cnc(cc24)c
    5ccnc(F)c5)c6cccnc6F    		 (5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine
    4984
    43L
    CHEMBL3597698
    ZINC000015866459    		 2 C16 H13 Br2 N5 InChI=1S/C16H13Br2N5/c17-
    12-5-1-3-10(7-12)14-9-15(
    11-4-2-6-13(18)8-11)23-16
    (19-14)20-21-22-23/h1-8,1
    4-15H,9H2,(H,19,20,22)/t1
    4-,15+/m0/s1;
    JHRYBPMSBXHLJL-LSDHHAIUSA-N    		 c1cc(cc(c1)Br)C2CC(n3c(nnn3)N2)c4cccc(c4
    )Br; Brc1cccc(c1)[CH]2C[CH](n3nnnc3N2)c4
    cccc(Br)c4; Brc1cccc(c1)[C@@H]2C[C@@H](n
    3nnnc3N2)c4cccc(Br)c4; Brc1cccc(c1)C3n4n
    nnc4NC(c2cccc(Br)c2)C3; c1cc(cc(c1)Br)[C
    @@H]2C[C@@H](n3c(nnn3)N2)c4cccc(c4)Br    		 (5S,7R)-5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
    4985
    43M
    CHEMBL1230222
    DB16864
    ZINC000000001124    		 1 C7 H7 Cl O InChI=1S/C7H7ClO/c1-5-4-6
    (9)2-3-7(5)8/h2-4,9H,1H3;
    CFKMVGJGLGKFKI-UHFFFAOYSA-N    		 Cc1cc(ccc1Cl)O; Cc1cc(O)ccc1Cl; Clc1ccc(
    O)cc1C    		 4-CHLORO-3-METHYLPHENOL
    4986
    43N
    ZINC000215992901    		 2 C32 H33 Cl N4 O5 InChI=1S/C32H33ClN4O5/c1-
    3-34-26-15-22(16-27(28(26
    )31(39)40)42-25-13-7-11-2
    3(33)17-25)29(21-9-5-4-6-
    10-21)36-14-8-12-24(19-36
    )37-18-20(2)30(38)35-32(3
    7)41/h4-7,9-11,13,15-18,2
    4,29,34H,3,8,12,14,19H2,1
    -2H3,(H,39,40)(H,35,38,41
    )/t24-,29+/m0/s1;
    XESNVVRXJFEIMM-PWUYWRBVSA-N    		 O=C(O)c2c(NCC)cc(cc2Oc1cccc(Cl)c1)C(c3cc
    ccc3)N5CCCC(N4C=C(C(=O)NC4=O)C)C5; CCNc1
    cc(cc(c1C(=O)O)Oc2cccc(c2)Cl)C(c3ccccc3)
    N4CCCC(C4)N5C=C(C(=O)NC5=O)C; CCNc1cc(cc
    (c1C(=O)O)Oc2cccc(c2)Cl)[C@@H](c3ccccc3)
    N4CCC[C@@H](C4)N5C=C(C(=O)NC5=O)C; CCNc1
    cc(cc(Oc2cccc(Cl)c2)c1C(O)=O)[CH](N3CCC[
    CH](C3)N4C=C(C)C(=O)NC4=O)c5ccccc5; CCNc
    1cc(cc(Oc2cccc(Cl)c2)c1C(O)=O)[C@H](N3CC
    C[C@@H](C3)N4C=C(C)C(=O)NC4=O)c5ccccc5    		 2-(3-chlorophenoxy)-6-(ethylamino)-4-[(R)-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl](phenyl)methyl]benzoic acid
    4987
    43O
    CHEMBL3948731
    ZINC000068267111    		 4 C14 H18 N2 O3 InChI=1S/C14H18N2O3/c1-9-
    11(5-6-15-14(18)8-19-2)12
    -7-10(17)3-4-13(12)16-9/h
    3-4,7,16-17H,5-6,8H2,1-2H
    3,(H,15,18);
    YBXBWBBVLXZQBJ-UHFFFAOYSA-N    		 COCC(=O)NCCc1c(C)[nH]c2ccc(O)cc12; O=C(N
    CCc2c1cc(O)ccc1nc2C)COC; Cc1c(c2cc(ccc2[
    nH]1)O)CCNC(=O)COC    		 N-[2-(5-hydroxy-2-methyl-1H-indol-3-yl)ethyl]-2-methoxyacetamide
    4988
    43P
    CHEMBL360563
    DB03749
    ZINC000016051694    		 1 C14 H14 N4 O2 InChI=1S/C14H14N4O2/c1-2-
    8-3-9(13(20)4-12(8)19)14-
    10(5-17-18-14)11-6-15-7-1
    6-11/h3-7,19-20H,2H2,1H3,
    (H,15,16)(H,17,18);
    ATORUNMAUREKMH-UHFFFAOYSA-N    		 CCc1cc(c(cc1O)O)c2c(c[nH]n2)c3c[nH]cn3;
    n1cncc1c2c(nnc2)c3cc(c(O)cc3O)CC; CCc1cc
    (c(O)cc1O)c2n[nH]cc2c3c[nH]cn3    		 4-(1H-IMIDAZOL-4-YL)-3-(5-ETHYL-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE
    4989
    43Q    		 0 C5 H13 O9 P2 InChI=1S/C5H12O9P2/c1-4(2
    -6)5(7)3-13-16(11,12)14-1
    5(8,9)10/h5-7H,2-3H2,1H3,
    (H2-,8,9,10,11,12)/p+1/t5
    -/m1/s1;
    NBNBDNPPGPBHHB-RXMQYKEDSA-O    		 OP(OP(=O)(O)OCC([C+](C)CO)O)(O)=O; C[C+]
    (CO)[C@@H](COP(=O)(O)OP(=O)(O)O)O; C[C+]
    (CO)C(COP(=O)(O)OP(=O)(O)O)O; C[C+](CO)[
    CH](O)CO[P](O)(=O)O[P](O)(O)=O; C[C+](CO
    )[C@H](O)CO[P](O)(=O)O[P](O)(O)=O    		 (3S)-1,3-dihydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-2-methylbut-2-ylium, carbokation intermediate
    4990
    43R
    CHEMBL3586666
    ZINC000143483738    		 1 C14 H16 N4 O2 S InChI=1S/C14H16N4O2S/c1-9
    (19)16-14-17-12-3-4-18(8-
    13(12)21-14)10-5-11(20-2)
    7-15-6-10/h5-7H,3-4,8H2,1
    -2H3,(H,16,17,19);
    BJLFVHWVPYZOBS-UHFFFAOYSA-N    		 O=C(Nc1nc3c(s1)CN(c2cc(OC)cnc2)CC3)C; CC
    (=O)Nc1nc2c(s1)CN(CC2)c3cc(cnc3)OC; COc1
    cncc(c1)N2CCc3nc(NC(C)=O)sc3C2    		 N-[5-(5-methoxypyridin-3-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
    4991
    43S
    ZINC000221806290    		 1 C13 H8 Br N5 O InChI=1S/C13H8BrN5O/c14-7
    -3-6-1-2-20-11(6)8(4-7)9-
    10-12(17-5-16-10)19-13(15
    )18-9/h1-5H,(H3,15,16,17,
    18,19);
    BEMKXMYIKPJVHA-UHFFFAOYSA-N    		 c1coc2c1cc(cc2c3c4c([nH]cn4)nc(n3)N)Br;
    Brc2cc1c(occ1)c(c2)c4nc(nc3c4ncn3)N; Nc1
    nc2[nH]cnc2c(n1)c3cc(Br)cc4ccoc34    		 6-(5-bromo-1-benzofuran-7-yl)-9H-purin-2-amine
    4992
    43T
    CHEMBL3401350
    ZINC000148365303    		 2 C24 H29 F N4 O2 InChI=1S/C24H29FN4O2/c1-1
    5(2)24(4)13-21(30)29(23(2
    6)28-24)14-17-10-19(12-20
    (25)11-17)22(31)27-16(3)1
    8-8-6-5-7-9-18/h5-12,15-1
    6H,13-14H2,1-4H3,(H2,26,2
    8)(H,27,31)/t16-,24-/m0/s
    1;
    PGSGWIDQXZCHJL-FYSMJZIKSA-N    		 C[C@@H](c1ccccc1)NC(=O)c2cc(cc(c2)F)CN3C
    (=O)C[C@@](N=C3N)(C)C(C)C; CC(C)[C]1(C)C
    C(=O)N(Cc2cc(F)cc(c2)C(=O)N[CH](C)c3cccc
    c3)C(=N1)N; CC(C)C1(CC(=O)N(C(=N1)N)Cc2c
    c(cc(c2)F)C(=O)NC(C)c3ccccc3)C; O=C(NC(c
    1ccccc1)C)c2cc(cc(F)c2)CN3C(=NC(CC3=O)(C
    )C(C)C)N; CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)c
    c(c2)C(=O)N[C@@H](C)c3ccccc3)C(=N1)N    		 3-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dihydropyrimidin-1(4H)-yl]methyl}-5-fluoro-N-[(1S)-1-phenylethyl]benzamide
    4993
    43U
    ZINC000221806218    		 2 C12 H10 Br N5 O InChI=1S/C12H10BrN5O/c1-1
    9-8-3-2-6(13)4-7(8)9-10-1
    1(16-5-15-10)18-12(14)17-
    9/h2-5H,1H3,(H3,14,15,16,
    17,18);
    KDNVOUMYSICLPF-UHFFFAOYSA-N    		 COc1ccc(Br)cc1c2nc(N)nc3[nH]cnc23; COc1c
    cc(cc1c2c3c([nH]cn3)nc(n2)N)Br; Brc3cc(c
    2nc(nc1c2ncn1)N)c(OC)cc3    		 6-(5-bromo-2-methoxyphenyl)-9H-purin-2-amine
    4994
    43V
    CHEMBL3605079
    ZINC000263620807    		 1 C25 H20 Cl2 N2 O3 S2 InChI=1S/C25H20Cl2N2O3S2/
    c1-2-34(31,32)19-11-8-16(
    9-12-19)14-22(30)28-25-29
    -23(20-15-18(26)10-13-21(
    20)27)24(33-25)17-6-4-3-5
    -7-17/h3-13,15H,2,14H2,1H
    3,(H,28,29,30);
    NUQYLKJMFVEWEU-UHFFFAOYSA-N    		 O=C(Nc2nc(c1cc(Cl)ccc1Cl)c(s2)c3ccccc3)C
    c4ccc(cc4)S(=O)(=O)CC; CCS(=O)(=O)c1ccc(
    cc1)CC(=O)Nc2nc(c(s2)c3ccccc3)c4cc(ccc4C
    l)Cl; CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(c3c
    cccc3)c(n2)c4cc(Cl)ccc4Cl)cc1    		 N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide
    4995
    43W
    CHEMBL2251810
    ZINC000103209315    		 1 C4 H8 O7 P2 InChI=1S/C4H8O7P2/c1-2-3-
    4-10-13(8,9)11-12(5,6)7/h
    1H,3-4H2,(H,8,9)(H2,5,6,7
    );
    GYFWQGOZWDTPGX-UHFFFAOYSA-N    		 O=P(O)(O)OP(=O)(OCCC#C)O; C#CCCOP(=O)(O)
    OP(=O)(O)O; O[P](O)(=O)O[P](O)(=O)OCCC#C    		 but-3-yn-1-yl trihydrogen diphosphate
    4996
    43X
    ZINC000077292053    		 2 C8 H11 F N3 O6 P S InChI=1S/C8H11FN3O6PS/c9-
    4-1-12(8(13)11-7(4)10)5-3
    -20-6(18-5)2-17-19(14,15)
    16/h1,5-6H,2-3H2,(H2,10,1
    1,13)(H2,14,15,16)/t5-,6+
    /m0/s1;
    WQOMZMVXTRGMHZ-NTSWFWBYSA-N    		 NC1=NC(=O)N(C=C1F)[CH]2CS[CH](CO[P](O)(O
    )=O)O2; NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H]
    (CO[P](O)(O)=O)O2; O=P(O)(O)OCC2OC(N1C(=
    O)N=C(N)C(F)=C1)CS2; C1[C@H](O[C@H](S1)C
    OP(=O)(O)O)N2C=C(C(=NC2=O)N)F; C1C(OC(S1
    )COP(=O)(O)O)N2C=C(C(=NC2=O)N)F    		 [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate;
    FTC-MP
    4997
    43Y
    ZINC000013508374    		 9 C14 H29 N O8 P InChI=1S/C14H28NO8P/c1-6-
    13(16)20-10-12(23-14(17)7
    -2)11-22-24(18,19)21-9-8-
    15(3,4)5/h12H,6-11H2,1-5H
    3/p+1/t12-/m1/s1;
    LMBVWVMURYPSQM-GFCCVEGCSA-O    		 CCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=
    O)CC; CCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C
    )(C)C)OC(=O)CC; CCC(=O)OC[CH](CO[P](O)(=
    O)OCC[N+](C)(C)C)OC(=O)CC; CCC(=O)OC[C@H
    ](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CC; O
    =C(OCC(OC(=O)CC)COP(=O)(OCC[N+](C)(C)C)O
    )CC    		 [(2R)-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-2-propanoyloxy-propyl] propanoate;
    1,2-dipropionyl-sn-glycero-3-phosphocholine
    4998
    43Z
    ZINC000263620783    		 1 C13 H15 Cl F N O3 InChI=1S/C13H15ClFNO3/c14
    -12-7(2-1-3-9(12)15)6-16-
    13(19)8-4-10(17)11(18)5-8
    /h1-3,8,10-11,17-18H,4-6H
    2,(H,16,19)/t8-,10+,11-;
    NDBRBNVUHSZFIV-GUDFOSOFSA-N    		 c1cc(c(c(c1)F)Cl)CNC(=O)C2CC(C(C2)O)O; O
    [C@H]1C[C@H](C[C@H]1O)C(=O)NCc2cccc(F)c2
    Cl; O=C(NCc1cccc(F)c1Cl)C2CC(O)C(O)C2; c
    1cc(c(c(c1)F)Cl)CNC(=O)C2C[C@H]([C@H](C2
    )O)O; O[CH]1C[CH](C[CH]1O)C(=O)NCc2cccc(
    F)c2Cl    		 Optactamide
    4999
    440
    CHEMBL402747
    DB07079
    ZINC000024961483    		 1 C13 H16 O3 S2 InChI=1S/C13H16O3S2/c1-2-
    3-9-16-12-5-7-13(8-6-12)1
    8(14,15)11-4-10-17/h5-8,1
    7H,4,9-11H2,1H3;
    CARKQNSZFCLNKM-UHFFFAOYSA-N    		 CC#CCOc1ccc(cc1)S(=O)(=O)CCCS; CC#CCOc1c
    cc(cc1)[S](=O)(=O)CCCS; O=S(=O)(c1ccc(OC
    C#CC)cc1)CCCS    		 3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol
    5000
    442
    DB02106    		 1 C23 H23 Br2 N O5 InChI=1S/C23H23Br2NO5/c24
    -18-10-15(12-21(28)29)11-
    19(25)22(18)31-16-6-7-20(
    27)17(13-16)23(30)26-9-8-
    14-4-2-1-3-5-14/h1-7,10-1
    1,13,21,23,26-30H,8-9,12H
    2;
    KIRQJXNQGZAKGR-UHFFFAOYSA-N    		 OC(O)Cc1cc(Br)c(Oc2ccc(O)c(c2)[CH](O)NCC
    c3ccccc3)c(Br)c1; Brc3cc(cc(Br)c3Oc1cc(c
    (O)cc1)C(O)NCCc2ccccc2)CC(O)O; c1ccc(cc1
    )CCNC(c2cc(ccc2O)Oc3c(cc(cc3Br)CC(O)O)Br
    )O; OC(O)Cc1cc(Br)c(Oc2ccc(O)c(c2)[C@@H]
    (O)NCCc3ccccc3)c(Br)c1    		 2-[3,5-DIBROMO-4-(4-HYDROXY-3-{HYDROXY[(2-PHENYLETHYL)AMINO]METHYL}PHENOXY)PHENYL]ETHANE-1,1-DIOL;
    [3,5-DIBROMO-4-(4-HYDROXY-3-PHENETHYLCARBAMOYL-PHENOXY)-PHENYL]-ACETIC ACID
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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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