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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 show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    6401 58G 1 C17 H19 N3 O InChI=1S/C17H19N3O/c18-17
    (21)14-7-9-16(19-11-14)20
    -15-8-6-13(10-15)12-4-2-1
    -3-5-12/h1-5,7,9,11,13,15
    H,6,8,10H2,(H2,18,21)(H,1
    9,20)/t13-,15+/m0/s1;
    JBSAILAEEJVXKB-DZGCQCFKSA-N    		 c1ccc(cc1)[C@H]2CC[C@H](C2)Nc3ccc(cn3)C(
    =O)N; NC(=O)c1ccc(N[C@@H]2CC[C@@H](C2)c3
    ccccc3)nc1; NC(=O)c1ccc(N[CH]2CC[CH](C2)
    c3ccccc3)nc1; c1ccc(cc1)C2CCC(C2)Nc3ccc(
    cn3)C(N)=O; c1ccc(cc1)C2CCC(C2)Nc3ccc(cn
    3)C(=O)N    		 6-{[(1R,3S)-3-phenylcyclopentyl]amino}pyridine-3-carboxamide
    6402 58H 3 C28 H26 Cl F N4 O3 InChI=1S/C28H26ClFN4O3/c1
    -4-28(36,5-2)18-11-14-34(
    15-12-18)17-23-24(27(35)3
    7-3)25(20-10-9-19(30)16-2
    1(20)29)33-26(32-23)22-8-
    6-7-13-31-22/h1-2,6-10,13
    ,16,18,25,36H,11-12,14-15
    ,17H2,3H3,(H,32,33);
    GKZRJYVILONFJM-UHFFFAOYSA-N    		 COC(=O)C1=C(CN2CC[CH](CC2)C(O)(C#C)C#C)N
    C(=N[CH]1c3ccc(F)cc3Cl)c4ccccn4; COC(=O)
    C1=C(CN2CC[C@@H](CC2)C(O)(C#C)C#C)NC(=N[
    C@H]1c3ccc(F)cc3Cl)c4ccccn4; COC(=O)C1=C
    (NC(=NC1c2ccc(cc2Cl)F)c3ccccn3)CN4CCC(CC
    4)C(C#C)(C#C)O; C(C(C4CCN(CC1=C(C(OC)=O)
    C(N=C(N1)c2ccccn2)c3c(Cl)cc(F)cc3)CC4)(O
    )C#C)#C    		 methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-{[4-(3-hydroxypenta-1,4-diyn-3-yl)piperidin-1-yl]methyl}-2-(pyridin-2-yl)-1,4-dihydropyrimidine-5-carboxylate
    6403 58I 0 C4 H14 N2 InChI=1S/C4H12N2/c5-3-1-2
    -4-6/h1-6H2/p+2;
    KIDHWZJUCRJVML-UHFFFAOYSA-P    		 C(CC[NH3+])C[NH3+]; [NH3+]CCCC[NH3+] 4-azaniumylbutylazanium;
    Butane-1,4-diyldiammonium;
    Putrescinium
    6404 58J
    ZINC000263620768    		 5 C18 H16 N2 O3 InChI=1S/C18H16N2O3/c1-20
    -16(11-12-7-9-13(23-2)10-
    8-12)17(21)19-15-6-4-3-5-
    14(15)18(20)22/h3-11H,1-2
    H3,(H,19,21)/b16-11-;
    MWFWGXGLRBDFOQ-WJDWOHSUSA-N    		 CN1C(=Cc2ccc(cc2)OC)C(=O)Nc3ccccc3C1=O;
    COc1ccc(cc1)/C=C/2N(C)C(=O)c3ccccc3NC/2=
    O; C2(N(/C(=C\c1ccc(cc1)OC)C(=O)Nc3c2ccc
    c3)C)=O; COc1ccc(cc1)C=C2N(C)C(=O)c3cccc
    c3NC2=O; CN1/C(=C\c2ccc(cc2)OC)/C(=O)Nc3
    ccccc3C1=O    		 4-Methoxydehydrocyclopeptin
    6405 58K
    ZINC000005967239    		 4 C17 H16 N2 O2 InChI=1S/C17H16N2O2/c1-19
    -15(11-12-7-3-2-4-8-12)16
    (20)18-14-10-6-5-9-13(14)
    17(19)21/h2-10,15H,11H2,1
    H3,(H,18,20)/t15-/m0/s1;
    KSQNKZMAMGACTL-HNNXBMFYSA-N    		 CN1[C@@H](Cc2ccccc2)C(=O)Nc3ccccc3C1=O;
    CN1[C@H](C(=O)Nc2ccccc2C1=O)Cc3ccccc3; C
    N1[CH](Cc2ccccc2)C(=O)Nc3ccccc3C1=O; C2(
    N(C(Cc1ccccc1)C(=O)Nc3c2cccc3)C)=O; CN1C
    (C(=O)Nc2ccccc2C1=O)Cc3ccccc3    		 cyclopeptin
    6406 58L
    CHEMBL233464
    ZINC000001420786    		 2 C16 H14 N2 O2 InChI=1S/C16H14N2O2/c19-1
    5-12-8-4-5-9-13(12)17-16(
    20)14(18-15)10-11-6-2-1-3
    -7-11/h1-9,14H,10H2,(H,17
    ,20)(H,18,19)/t14-/m0/s1;
    IOYQGXYNQRRATP-AWEZNQCLSA-N    		 c1ccc(cc1)C[C@H]2C(=O)Nc3ccccc3C(=O)N2;
    c1ccc(cc1)CC2C(=O)Nc3ccccc3C(=O)N2; O=C1
    Nc2ccccc2C(=O)N[CH]1Cc3ccccc3; C2(NC(Cc1
    ccccc1)C(=O)Nc3c2cccc3)=O; O=C1Nc2ccccc2
    C(=O)N[C@H]1Cc3ccccc3    		 demethylated cyclopeptin
    6407 58N
    CHEMBL4207557
    ZINC000584905126    		 3 C17 H22 N4 O InChI=1S/C17H22N4O/c1-11-
    8-15(22)20-14-7-5-6-13(16
    (14)19-11)12-9-18-21(10-1
    2)17(2,3)4/h5-7,9-11,19H,
    8H2,1-4H3,(H,20,22)/t11-/
    m1/s1;
    HPSNXSAYALRMQW-LLVKDONJSA-N    		 CC1CC(=O)Nc2cccc(c2N1)c3cnn(c3)C(C)(C)C;
    C[CH]1CC(=O)Nc2cccc(c3cnn(c3)C(C)(C)C)c
    2N1; CC(C)(C)n1ncc(c1)c3c2NC(C)CC(=O)Nc2
    ccc3; C[C@@H]1CC(=O)Nc2cccc(c3cnn(c3)C(C
    )(C)C)c2N1; C[C@@H]1CC(=O)Nc2cccc(c2N1)c
    3cnn(c3)C(C)(C)C    		 (4R)-6-(1-tert-butyl-1H-pyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
    6408 58O
    CHEMBL3780810
    ZINC000225857006    		 1 C24 H23 F3 N6 O S InChI=1S/C24H23F3N6OS/c1-
    34-21-9-20-14(7-17(11-28)
    31-20)6-15(21)12-33-4-2-1
    6(3-5-33)32-22-19-8-18(10
    -24(25,26)27)35-23(19)30-
    13-29-22/h6-9,13,16,31H,2
    -5,10,12H2,1H3,(H,29,30,3
    2);
    ZIAHUDJHXDVKDL-UHFFFAOYSA-N    		 COc1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)C
    C(F)(F)F)cc([nH]2)C#N; COc1cc2[nH]c(cc2c
    c1CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)C
    #N; c12sc(CC(F)(F)F)cc1c(ncn2)NC3CCN(CC3
    )Cc4c(cc5c(c4)cc(C#N)n5)OC    		 6-methoxy-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile;
    MI-336
    6409 58P
    CHEMBL3780221
    ZINC000221789230    		 1 C26 H27 F3 N6 O2 S InChI=1S/C26H27F3N6O2S/c2
    7-26(28,29)10-21-9-22-24(
    31-15-32-25(22)38-21)33-1
    8-3-5-34(6-4-18)12-16-1-2
    -23-17(7-16)8-19(11-30)35
    (23)13-20(37)14-36/h1-2,7
    -9,15,18,20,36-37H,3-6,10
    ,12-14H2,(H,31,32,33)/t20
    -/m0/s1;
    KCTFIWDZXROTJT-FQEVSTJZSA-N    		 OC[CH](O)Cn1c(cc2cc(CN3CC[CH](CC3)Nc4ncn
    c5sc(CC(F)(F)F)cc45)ccc12)C#N; OC[C@@H](
    O)Cn1c(cc2cc(CN3CC[C@@H](CC3)Nc4ncnc5sc(
    CC(F)(F)F)cc45)ccc12)C#N; c1cc2c(cc1CN3C
    CC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2C[
    C@@H](CO)O)C#N; c1cc2c(cc1CN3CCC(CC3)Nc4
    c5cc(sc5ncn4)CC(F)(F)F)cc(n2CC(CO)O)C#N;
    c45c(c(NC1CCN(CC1)Cc2cc3c(cc2)n(c(c3)C#
    N)CC(O)CO)ncn4)cc(CC(F)(F)F)s5    		 1-[(2S)-2,3-dihydroxypropyl]-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1 H-indole-2-carbonitrile;
    MI-352
    6410 58Q
    CHEMBL3781211
    ZINC000584905137    		 1 C29 H29 F3 N8 O S InChI=1S/C29H29F3N8OS/c1-
    17-22-7-20(11-33)40(14-18
    -12-36-37-13-18)25(22)9-2
    6(41-2)24(17)15-39-5-3-19
    (4-6-39)38-27-23-8-21(10-
    29(30,31)32)42-28(23)35-1
    6-34-27/h7-9,12-13,16,19H
    ,3-6,10,14-15H2,1-2H3,(H,
    36,37)(H,34,35,38);
    LKCQRPVERQDLKW-UHFFFAOYSA-N    		 c12sc(CC(F)(F)F)cc1c(ncn2)NC3CCN(CC3)Cc4
    c(cc5n(c(cc5c4C)C#N)Cc6cnnc6)OC; Cc1c2cc
    (n(c2cc(c1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(
    F)(F)F)OC)Cc6c[nH]nc6)C#N; COc1cc2n(Cc3c
    [nH]nc3)c(cc2c(C)c1CN4CCC(CC4)Nc5ncnc6sc
    (CC(F)(F)F)cc56)C#N    		 6-methoxy-4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
    6411 58R
    CHEMBL3781863
    ZINC000225843995    		 1 C25 H24 F3 N7 O S InChI=1S/C25H24F3N7OS/c26
    -25(27,28)10-19-9-20-23(3
    1-14-32-24(20)37-19)33-17
    -3-5-34(6-4-17)12-15-1-2-
    21-16(7-15)8-18(11-29)35(
    21)13-22(30)36/h1-2,7-9,1
    4,17H,3-6,10,12-13H2,(H2,
    30,36)(H,31,32,33);
    QILXUBJKJXLPJR-UHFFFAOYSA-N    		 c12sc(CC(F)(F)F)cc1c(ncn2)NC3CCN(CC3)Cc4
    ccc5n(c(cc5c4)C#N)CC(=O)N; c1cc2c(cc1CN3
    CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2C
    C(=O)N)C#N; NC(=O)Cn1c(cc2cc(CN3CCC(CC3)
    Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N    		 2-{2-cyano-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indol-1-yl}aceta mide;
    MI-389
    6412 58T
    CHEMBL3794167
    ZINC000584905146    		 1 C17 H19 N5 O4 InChI=1S/C17H19N5O4/c1-18
    -14-13-15-21-16(20-14)26-
    8-6-24-5-7-25-12-4-2-3-11
    (9-12)10-22(15)17(23)19-1
    3/h2-4,9H,5-8,10H2,1H3,(H
    ,19,23)(H,18,20,21);
    OJHLJXROBUJUPQ-UHFFFAOYSA-N    		 CNc1c2c3nc(n1)OCCOCCOc4cccc(c4)CN3C(=O)N
    2; CNc1nc2OCCOCCOc3cccc(CN4C(=O)Nc1c4n2)
    c3    		 13-(METHYLAMINO)-23,24,25-TRIOXA-17,18,19,21-TETRAZATETRACYCLO-TRICOSA-1(3),2(10),4(11),12(14),13(18),16(19)-HEXAN-15-ONE
    6413 58U
    ZINC000584905131    		 4 C8 H10 O5 InChI=1S/C8H10O5/c1-5(6(1
    0)2-3-9)4-7(11)8(12)13/h3
    ,5H,2,4H2,1H3,(H,12,13)/t
    5-/m0/s1;
    JDEHLHSRIXMJEO-YFKPBYRVSA-N    		 C[C@@H](CC(=O)C(O)=O)C(=O)CC=O; C[C@@H](
    CC(=O)C(=O)O)C(=O)CC=O; C[CH](CC(=O)C(O)
    =O)C(=O)CC=O; CC(CC(=O)C(=O)O)C(=O)CC=O;
    OC(C(CC(C(=O)CC=O)C)=O)=O    		 (4S)-4-methyl-2,5,7-trioxoheptanoic acid
    6414 58V
    CHEMBL1836848
    ZINC000072125069    		 1 C23 H22 Cl N7 O2 InChI=1S/C23H22ClN7O2/c24
    -18-9-16(3-4-17(18)23(32)
    30-5-7-33-8-6-30)28-21-22
    -25-12-20(15-10-26-27-11-
    15)31(22)13-19(29-21)14-1
    -2-14/h3-4,9-14H,1-2,5-8H
    2,(H,26,27)(H,28,29);
    WMGUFRGUWSBJIK-UHFFFAOYSA-N    		 Clc1cc(Nc2nc(cn3c(cnc23)c4c[nH]nc4)C5CC5
    )ccc1C(=O)N6CCOCC6; c1cc(c(cc1Nc2c3ncc(n
    3cc(n2)C4CC4)c5c[nH]nc5)Cl)C(=O)N6CCOCC6
    ; c1cc(cc(c1C(N2CCOCC2)=O)Cl)Nc6c3n(c(cn
    3)c4cnnc4)cc(C5CC5)n6    		 (2-chloro-4-{[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone
    6415 58W
    CHEMBL3613953
    ZINC000205957269    		 1 C17 H16 Cl N O3 InChI=1S/C17H16ClNO3/c18-
    12-9-13(15(21)10-14(12)20
    )19-16(22)17(7-4-8-17)11-
    5-2-1-3-6-11/h1-3,5-6,9-1
    0,20-21H,4,7-8H2,(H,19,22
    );
    BOHOWRMNYYPMPP-UHFFFAOYSA-N    		 c1ccc(cc1)C2(CCC2)C(=O)Nc3cc(c(cc3O)O)Cl
    ; c3c(C1(CCC1)C(=O)Nc2cc(Cl)c(O)cc2O)ccc
    c3; Oc1cc(O)c(NC(=O)C2(CCC2)c3ccccc3)cc1
    Cl    		 N-(5-chloro-2,4-dihydroxyphenyl)-1-phenylcyclobutanecarboxamide
    6416 58X
    CHEMBL170190
    ZINC000001758085    		 2 C10 H16 O2 InChI=1S/C10H16O2/c1-8(2)
    5-4-6-9(3)7-10(11)12/h5,7
    H,4,6H2,1-3H3,(H,11,12)/b
    9-7+;
    ZHYZQXUYZJNEHD-VQHVLOKHSA-N    		 CC(=[C@H]CCC(=[C@H]C(O)=O)C)C; CC(=CCC/C
    (=C/C(=O)O)/C)C; CC(C)=CCCC(C)=CC(O)=O;
    CC(=CCCC(=CC(=O)O)C)C; CC(C)=CCC\C(C)=C\
    C(O)=O    		 (2E)-3,7-dimethylocta-2,6-dienoic acid
    6417 58Y
    ZINC000584905176    		 2 C8 H15 N O4 S InChI=1S/C8H15NO4S/c1-3-9
    -5-7(12)6(11)4(2-10)13-8(
    5)14-3/h3-12H,2H2,1H3/t3-
    ,4-,5-,6+,7-,8-/m1/s1;
    XWPUWEBFKDEDIF-CVBHLRHXSA-N    		 CC1NC2C(C(C(OC2S1)CO)O)O; C[CH]1N[CH]2[C
    H](O)[CH](O)[CH](CO)O[CH]2S1; C[C@@H]1N[
    C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H
    ]2S1; C12C(C(C(O)C(CO)O1)O)NC(S2)C; C[C@
    @H]1N[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2S1
    )CO)O)O    		 (2R,3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methylhexahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
    6418 58Z
    CHEMBL562164
    ZINC000039257799    		 1 C16 H20 N2 O3 InChI=1S/C16H20N2O3/c19-1
    6(20)12-4-7-18(8-5-12)9-1
    0-21-14-1-2-15-13(11-14)3
    -6-17-15/h1-3,6,11-12,17H
    ,4-5,7-10H2,(H,19,20);
    WEUOMMCSMCVWHD-UHFFFAOYSA-N    		 c1cc2c(cc[nH]2)cc1OCCN3CCC(CC3)C(=O)O; O
    C(=O)C1CCN(CCOc2ccc3[nH]ccc3c2)CC1; O=C(
    O)C3CCN(CCOc2cc1ccnc1cc2)CC3    		 1-[2-(1H-indol-5-yloxy)ethyl]piperidine-4-carboxylic acid
    6419 590
    ZINC000263621111    		 2 C20 H27 N11 O7 S2 InChI=1S/C20H27N11O7S2/c2
    1-17-15-18(24-7-23-17)31(
    8-25-15)19-14(28-30-22)16
    (33)10(38-19)5-37-40(35,3
    6)29-12(32)4-2-1-3-11-13-
    9(6-39-11)26-20(34)27-13/
    h7-11,13-14,16,19,33H,1-6
    H2,(H,29,32)(H2,21,23,24)
    (H2,26,27,34)/t9-,10+,11-
    ,13-,14-,16+,19+/m0/s1;
    UYTYJXXHSCNPCG-ROPJLRCXSA-N    		 O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)OCC5O
    C(n3c4ncnc(N)c4nc3)C(\N=[N+]=[N-])C5O; c
    1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]([C@H](O3
    )COS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H]
    (CS4)NC(=O)N5)O)N=[N+]=[N-])N; Nc1ncnc2n
    (cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)
    CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H
    ](O)[C@@H]3N=[N+]=[N-]; c1nc(c2c(n1)n(cn
    2)C3C(C(C(O3)COS(=O)(=O)NC(=O)CCCCC4C5C(
    CS4)NC(=O)N5)O)N=[N+]=[N-])N; Nc1ncnc2n(
    cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)CCCC
    [CH]4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3N=
    [N+]=[N-]    		 9-[2-azido-2-deoxy-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine
    6420 591
    ZINC000072181808    		 1 C19 H19 N7 O InChI=1S/C19H19N7O/c1-3-2
    6-11-16(10-23-26)19(17(27
    )25(2)18(20)24-19)15-6-4-
    5-13(7-15)14-8-21-12-22-9
    -14/h4-12H,3H2,1-2H3,(H2,
    20,24)/t19-/m0/s1;
    DNDFMOOQRXKYQL-IBGZPJMESA-N    		 CCn1cc(cn1)[C]2(N=C(N)N(C)C2=O)c3cccc(c3
    )c4cncnc4; CCn1cc(cn1)[C@@]2(N=C(N)N(C)C
    2=O)c3cccc(c3)c4cncnc4; O=C4N(C(=NC4(c1c
    n(nc1)CC)c3cccc(c2cncnc2)c3)N)C; CCn1cc(
    cn1)C2(C(=O)N(C(=N2)N)C)c3cccc(c3)c4cncn
    c4; CCn1cc(cn1)[C@]2(C(=O)N(C(=N2)N)C)c3
    cccc(c3)c4cncnc4    		 (5S)-2-amino-5-(1-ethyl-1H-pyrazol-4-yl)-3-methyl-5-[3-(pyrimidin-5-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one;
    WAY-256591
    6421 592
    ZINC000118879393    		 2 C29 H32 N4 O3 InChI=1S/C29H32N4O3/c1-19
    -25(9-6-10-26(19)36-2)29(
    35)32-22-15-23-12-13-24(1
    6-22)33(23)27-14-11-21(18
    -30-27)28(34)31-17-20-7-4
    -3-5-8-20/h3-11,14,18,22-
    24H,12-13,15-17H2,1-2H3,(
    H,31,34)(H,32,35)/t22-,23
    +,24-;
    JXXRMCOYDPMQEY-BKFWDETESA-N    		 Cc1c(cccc1OC)C(=O)NC2CC3CCC(C2)N3c4ccc(c
    n4)C(=O)NCc5ccccc5; COc1cccc(C(=O)NC2C[C
    H]3CC[CH](C2)N3c4ccc(cn4)C(=O)NCc5ccccc5
    )c1C; Cc1c(cccc1OC)C(=O)NC2C[C@H]3CC[C@@
    H](C2)N3c4ccc(cn4)C(=O)NCc5ccccc5; O=C(N
    Cc1ccccc1)c2ccc(nc2)N3C5CCC3CC(NC(=O)c4c
    ccc(OC)c4C)C5; COc1cccc(C(=O)NC2C[C@@H]3
    CC[C@H](C2)N3c4ccc(cn4)C(=O)NCc5ccccc5)c
    1C    		 N-benzyl-6-[(3-endo)-3-{[(3-methoxy-2-methylphenyl)carbonyl]amino}-8-azabicyclo[3.2.1]oct-8-yl]pyridine-3-carboxamide
    6422 593 1 C20 H25 N3 O InChI=1S/C20H25N3O/c1-23-
    17(24)20(22-18(23)21,16-5
    -3-2-4-6-16)19-10-13-7-14
    (11-19)9-15(8-13)12-19/h2
    -6,13-15H,7-12H2,1H3,(H2,
    21,22)/t13-,14+,15-,19-,2
    0-/m0/s1;
    BEDDENNXVBITIQ-WYIOCLOVSA-N    		 O=C1N(C(=NC1(c2ccccc2)C53CC4CC(CC(C3)C4)
    C5)N)C; CN1C(=N[C](C1=O)(c2ccccc2)[C]34C
    C5[CH2][CH](C[CH]([CH2]5)C3)C4)N; CN1C(=
    O)C(N=C1N)(c2ccccc2)C34CC5CC(C3)CC(C5)C4
    ; CN1C(=O)[C@@](N=C1N)(c2ccccc2)C34CC5CC
    (C3)CC(C5)C4; CN1C(=N[C@](C1=O)(c2ccccc2
    )[C]34CC5[CH2][CH](C[CH]([CH2]5)C3)C4)N    		 (5S)-2-amino-3-methyl-5-phenyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one
    6423 594
    CHEMBL3614068
    ZINC000263621235    		 2 C20 H27 F N8 O7 S2 InChI=1S/C20H27FN8O7S2/c2
    1-13-16(31)10(36-19(13)29
    -8-25-15-17(22)23-7-24-18
    (15)29)5-35-38(33,34)28-1
    2(30)4-2-1-3-11-14-9(6-37
    -11)26-20(32)27-14/h7-11,
    13-14,16,19,31H,1-6H2,(H,
    28,30)(H2,22,23,24)(H2,26
    ,27,32)/t9-,10+,11-,13-,1
    4-,16+,19+/m0/s1;
    XTTQQKAKULCXCM-ROPJLRCXSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C@
    H](O3)COS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5
    [C@H](CS4)NC(=O)N5)O)F)N; Nc1ncnc2n(cnc1
    2)[CH]3O[CH](CO[S](=O)(=O)NC(=O)CCCC[CH]
    4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3F; O=C
    1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)OCC5OC(n
    3c4ncnc(N)c4nc3)C(F)C5O; c1nc(c2c(n1)n(c
    n2)C3C(C(C(O3)COS(=O)(=O)NC(=O)CCCCC4C5C
    (CS4)NC(=O)N5)O)F)N; Nc1ncnc2n(cnc12)[C@
    @H]3O[C@H](CO[S](=O)(=O)NC(=O)CCCC[C@@H]
    4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@@H]
    3F    		 9-[2-deoxy-2-fluoro-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine
    6424 595
    ZINC000058649399    		 4 C35 H46 N4 O6 S InChI=1S/C35H46N4O6S/c1-2
    5(2)22-23-39(46(43,44)31-
    20-18-29(36)19-21-31)30(2
    4-40)17-11-12-26(3)37-34(
    41)33(38-35(42)45-4)32(27
    -13-7-5-8-14-27)28-15-9-6
    -10-16-28/h5-10,13-16,18-
    21,24-26,30,32-33H,11-12,
    17,22-23,36H2,1-4H3,(H,37
    ,41)(H,38,42)/t26-,30-,33
    -/m0/s1;
    JSZGHYRPBNJGPM-ZMAXYJRFSA-N    		 CC(C)CCN(C(CCCC(C)NC(=O)C(C(c1ccccc1)c2c
    cccc2)NC(=O)OC)C=O)S(=O)(=O)c3ccc(cc3)N;
    COC(=O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)N
    [CH](C)CCC[CH](C=O)N(CCC(C)C)[S](=O)(=O)
    c3ccc(N)cc3; COC(=O)N[C@@H](C(c1ccccc1)c
    2ccccc2)C(=O)N[C@@H](C)CCC[C@@H](C=O)N(C
    CC(C)C)[S](=O)(=O)c3ccc(N)cc3; C[C@@H](C
    CC[C@@H](C=O)[N@@](CCC(C)C)S(=O)(=O)c1cc
    c(cc1)N)NC(=O)[C@H](C(c2ccccc2)c3ccccc3)
    NC(=O)OC; O=S(=O)(N(C(C=O)CCCC(NC(=O)C(N
    C(=O)OC)C(c1ccccc1)c2ccccc2)C)CCC(C)C)c3
    ccc(N)cc3    		 N-[(1S,5S)-5-{[(4-aminophenyl)sulfonyl](3-methylbutyl)amino}-1-methyl-6-oxohexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
    6425 596
    CHEMBL2147845    		 1 C22 H22 N4 O3 InChI=1S/C22H22N4O3/c1-28
    -19-7-6-15-21(27)20(12-18
    -14-4-2-3-5-17(14)24-25-1
    8)29-22(15)16(19)13-26-10
    -8-23-9-11-26/h2-7,12,23H
    ,8-11,13H2,1H3,(H,24,25)/
    b20-12-;
    HZMQZYRYZGLOKJ-NDENLUEZSA-N    		 COc1ccc2C(=O)C(/Oc2c1CN3CCNCC3)=C/c4n[nH
    ]c5ccccc45; COc1ccc2c(c1CN3CCNCC3)OC(=Cc
    4c5ccccc5[nH]n4)C2=O; O=C1c4ccc(OC)c(c4O
    /C1=C\c3nnc2ccccc23)CN5CCNCC5; COc1ccc2c
    (c1CN3CCNCC3)O/C(=C\c4c5ccccc5[nH]n4)/C2
    =O; COc1ccc2C(=O)C(Oc2c1CN3CCNCC3)=Cc4n[
    nH]c5ccccc45    		 (2Z)-2-(1H-indazol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3(2H)-one
    6426 598
    ZINC000014955051    		 1 C25 H24 N2 O7 S3 InChI=1S/C25H24N2O7S3/c28
    -20(29)13-34-21-23-22(36-
    24(21)25(30)31)18-7-6-17(
    12-19(18)35-23)26-16-8-10
    -27(11-9-16)37(32,33)14-1
    5-4-2-1-3-5-15/h1-7,12,16
    ,26H,8-11,13-14H2,(H,28,2
    9)(H,30,31);
    UEELPALQXUYKFT-UHFFFAOYSA-N    		 OC(=O)COc1c(sc2c1sc3cc(NC4CCN(CC4)[S](=O
    )(=O)Cc5ccccc5)ccc23)C(O)=O; O=S(=O)(N4C
    CC(Nc1cc2sc3c(OCC(=O)O)c(sc3c2cc1)C(=O)O
    )CC4)Cc5ccccc5; c1ccc(cc1)CS(=O)(=O)N2CC
    C(CC2)Nc3ccc4c(c3)sc5c4sc(c5OCC(=O)O)C(=
    O)O    		 6-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}-3-(CARBOXYMETHOXY)THIENO[3,2-B][1]BENZOTHIOPHENE-2-CARBOXYLIC ACID
    6427 599
    CHEMBL575242
    ZINC000039300629    		 2 C29 H30 Cl2 N4 O3 InChI=1S/C29H30Cl2N4O3/c3
    0-24-7-3-21(4-8-24)2-5-22
    -18-23(6-9-26(22)31)29-25
    -19-34(28(37)20-36)13-10-
    27(25)35(32-29)12-1-11-33
    -14-16-38-17-15-33/h3-4,6
    -9,18,36H,1,10-17,19-20H2;
    IWTCFPKHJADUJG-UHFFFAOYSA-N    		 c1cc(ccc1C#Cc2cc(ccc2Cl)c3c4c(n(n3)CCCN5
    CCOCC5)CCN(C4)C(=O)CO)Cl; OCC(=O)N1CCc2n
    (CCCN3CCOCC3)nc(c4ccc(Cl)c(c4)C#Cc5ccc(C
    l)cc5)c2C1; Clc5ccc(C#Cc1c(Cl)ccc(c1)c2n
    n(c3c2CN(C(=O)CO)CC3)CCCN4CCOCC4)cc5    		 2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanol
    6428 59A
    CHEMBL1230379
    DB07160
    ZINC000014961462    		 1 C12 H19 N O6 InChI=1S/C12H19NO6/c1-4-6
    (3)7(11(15)16)13-10(14)8-
    9(19-8)12(17)18-5-2/h6-9H
    ,4-5H2,1-3H3,(H,13,14)(H,
    15,16)/t6-,7-,8-,9-/m0/s1;
    MZJYLQZZISBOTF-JBDRJPRFSA-N    		 CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H
    ](C)CC)C(O)=O; CCOC(=O)[CH]1O[CH]1C(=O)N
    [CH]([CH](C)CC)C(O)=O; CC[C@H](C)[C@@H](
    C(=O)O)NC(=O)[C@@H]1[C@H](O1)C(=O)OCC; C
    CC(C)C(C(=O)O)NC(=O)C1C(O1)C(=O)OCC; O=C
    (NC(C(=O)O)C(C)CC)C1OC1C(=O)OCC    		 N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCINE;
    CA059;
    N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L-ISOLEUCINE
    6429 59B
    CHEMBL4087876
    ZINC000006792710    		 1 C19 H17 N7 O2 InChI=1S/C19H17N7O2/c27-1
    9(25-9-11-28-12-10-25)13-
    5-7-14(8-6-13)20-17-18-22
    -23-24-26(18)16-4-2-1-3-1
    5(16)21-17/h1-8H,9-12H2,(
    H,20,21);
    HWBRIQBWLONMBS-UHFFFAOYSA-N    		 c1ccc2c(c1)nc(c3n2nnn3)Nc4ccc(cc4)C(=O)N
    5CCOCC5; c4c(Nc1c3n(c2c(n1)cccc2)nnn3)cc
    c(c4)C(=O)N5CCOCC5; O=C(N1CCOCC1)c2ccc(N
    c3nc4ccccc4n5nnnc35)cc2    		 morpholin-4-yl[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
    6430 59C 1 C32 H45 N3 O8 InChI=1S/C32H45N3O8/c1-9-
    13-34-26-22-14-17(2)15-24
    (42-8)27(36)19(4)16-20(5)
    30(43-32(33)40)23(41-7)12
    -10-11-18(3)31(39)35-25(2
    9(22)38)21(6)28(26)37/h9-
    12,16-17,19,23-24,27,30,3
    4,36H,1,13-15H2,2-8H3,(H2
    ,33,40)(H,35,39)/b12-10+,
    18-11?,20-16+/t17-,19-,23
    +,24+,27-,30-/m1/s1;
    BMVOZLNYIKNSKD-NQDHHPOCSA-N    		 CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C(=C(N
    C(=O)C(=C/C=C/[C@H](OC)[C@H](OC(N)=O)C(=
    C/[C@@H](C)[C@H]1O)/C)\C)C2=O)C; CC1CC(C
    (C(C=C(C(C(C=CC=C(C(=O)NC2=C(C(=O)C(=C(C
    1)C2=O)NCC=C)C)C)OC)OC(=O)N)C)C)O)OC; C[
    C@H]1C[C@@H]([C@@H]([C@@H](C=C([C@H]([C@
    H](/C=C/C=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O
    )NCC=C)C)C)OC)OC(=O)N)C)C)O)OC; O=C1C(NC
    /C=C)=C2C(=O)C(=C1C)NC(=O)C(=CC=CC(OC)C(
    OC(=O)N)C(=CC(C)C(O)C(OC)CC(C)C2)C)C; CO
    [CH]1C[CH](C)CC2=C(NCC=C)C(=O)C(=C(NC(=O
    )C(=CC=C[CH](OC)[CH](OC(N)=O)C(=C[CH](C)
    [CH]1O)C)C)C2=O)C    		 [(3R,5S,6R,7R,12E)-5,11-dimethoxy-3,7,9,15,19-pentamethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate
    6431 59D
    CHEMBL4215717
    ZINC000263620574    		 2 C28 H28 F N5 O3 InChI=1S/C28H28FN5O3/c1-1
    7-14-33(28(37)24-7-4-12-3
    0-24)16-23-25(27(36)31-22
    -6-3-5-20(13-22)18(2)35)3
    2-34(26(17)23)15-19-8-10-
    21(29)11-9-19/h3-13,17-18
    ,30,35H,14-16H2,1-2H3,(H,
    31,36)/t17-,18+/m1/s1;
    IVFDDVKCCBDPQZ-MSOLQXFVSA-N    		 CC1CN(Cc2c1n(nc2C(=O)Nc3cccc(c3)C(C)O)Cc
    4ccc(cc4)F)C(=O)c5ccc[nH]5; n1c(ccc1)C(N
    2CC(c5c(C2)c(C(Nc3cccc(C(C)O)c3)=O)nn5Cc
    4ccc(cc4)F)C)=O; C[CH](O)c1cccc(NC(=O)c2
    nn(Cc3ccc(F)cc3)c4[CH](C)CN(Cc24)C(=O)c5
    [nH]ccc5)c1; C[C@@H]1CN(Cc2c1n(nc2C(=O)N
    c3cccc(c3)[C@H](C)O)Cc4ccc(cc4)F)C(=O)c5
    ccc[nH]5; C[C@H](O)c1cccc(NC(=O)c2nn(Cc3
    ccc(F)cc3)c4[C@H](C)CN(Cc24)C(=O)c5[nH]c
    cc5)c1    		 (7R)-1-(4-fluorobenzyl)-N-{3-[(1S)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrol-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
    6432 59E
    ZINC000263620963    		 1 C23 H21 N5 O3 InChI=1S/C23H21N5O3/c1-13
    -26-27-23-19(12-21(29)31-
    3)25-22(16-5-4-6-18-15(16
    )9-10-24-18)17-11-14(30-2
    )7-8-20(17)28(13)23/h4-11
    ,19,24H,12H2,1-3H3/t19-/m
    0/s1;
    RARZHTSXOQRRPR-IBGZPJMESA-N    		 COC(=O)C[CH]1N=C(c2cccc3[nH]ccc23)c4cc(O
    C)ccc4n5c(C)nnc15; COC(CC3c1n(c(nn1)C)c2
    ccc(OC)cc2C(=N3)c4cccc5c4ccn5)=O; Cc1nnc
    2n1-c3ccc(cc3C(=NC2CC(=O)OC)c4cccc5c4cc[
    nH]5)OC; Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC
    (=O)OC)c4cccc5c4cc[nH]5)OC; COC(=O)C[C@@
    H]1N=C(c2cccc3[nH]ccc23)c4cc(OC)ccc4n5c(
    C)nnc15    		 methyl [(4S)-6-(1H-indol-4-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
    6433 59F
    ZINC000263621246    		 2 C23 H29 N5 O8 S InChI=1S/C23H29N5O8S/c1-3
    -27-8-9-28(21(33)20(27)32
    )23(36)26-17(13-4-6-14(30
    )7-5-13)18(31)24-15(10-29
    )19-25-16(22(34)35)12(2)1
    1-37-19/h4-7,10,12,15-17,
    19,25,30H,3,8-9,11H2,1-2H
    3,(H,24,31)(H,26,36)(H,34
    ,35)/t12-,15+,16+,17+,19+
    /m0/s1;
    XXVXTCZUKVAJAU-BMBOTXNISA-N    		 CCN1CCN(C(=O)C1=O)C(=O)NC(c2ccc(cc2)O)C(
    =O)NC(C=O)C3NC(C(CS3)C)C(=O)O; CCN1CCN(C
    (=O)C1=O)C(=O)N[C@H](c2ccc(cc2)O)C(=O)N[
    C@H](C=O)[C@@H]3N[C@H]([C@H](CS3)C)C(=O)
    O; CCN1CCN(C(=O)N[CH](C(=O)N[CH](C=O)[CH
    ]2N[CH]([CH](C)CS2)C(O)=O)c3ccc(O)cc3)C(
    =O)C1=O; C(N1C(C(=O)N(CC1)CC)=O)(NC(C(=O
    )NC(C2SCC(C(N2)C(O)=O)C)C=O)c3ccc(O)cc3)
    =O; CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H](C=O
    )[C@@H]2N[C@H]([C@@H](C)CS2)C(O)=O)c3ccc
    (O)cc3)C(=O)C1=O    		 (2R,4R,5R)-2-[(1R)-1-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methyl-1,3-thiazinane-4-carboxylic acid
    6434 59G
    CHEMBL1834968
    ZINC000072122925    		 1 C28 H21 Cl2 N O4 S InChI=1S/C28H21Cl2NO4S/c1
    -15(2)27-20(26(31-35-27)2
    5-22(29)4-3-5-23(25)30)13
    -34-18-9-6-16(7-10-18)17-
    8-11-19-21(28(32)33)14-36
    -24(19)12-17/h3-12,14-15H
    ,13H2,1-2H3,(H,32,33);
    UOKYTFQFOMGREX-UHFFFAOYSA-N    		 CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc
    3)c4ccc5c(c4)scc5C(=O)O; CC(C)c1onc(c1CO
    c2ccc(cc2)c3ccc4c(scc4C(O)=O)c3)c5c(Cl)c
    ccc5Cl; Clc1cccc(Cl)c1c2noc(c2COc5ccc(c4
    ccc3c(scc3C(=O)O)c4)cc5)C(C)C    		 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1-benzothiophene-3-carboxylic acid
    6435 59H
    ZINC000263620403    		 3 C20 H25 N5 O6 S InChI=1S/C20H25N5O6S/c1-2
    0(2)14(17(28)29)24-16(32-
    20)12(10-26)22-15(27)13(1
    1-6-4-3-5-7-11)23-19(31)2
    5-9-8-21-18(25)30/h3-7,10
    ,12-14,16,24H,8-9H2,1-2H3
    ,(H,21,30)(H,22,27)(H,23,
    31)(H,28,29)/t12-,13-,14+
    ,16-/m1/s1;
    FATONWNMDXFMAN-HGTKMLMNSA-N    		 CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH]
    (NC(=O)N2CCNC2=O)c3ccccc3)C=O; CC1(C(NC(
    S1)C(C=O)NC(=O)C(c2ccccc2)NC(=O)N3CCNC3=
    O)C(=O)O)C; CC1([C@@H](N[C@H](S1)[C@@H](
    C=O)NC(=O)[C@@H](c2ccccc2)NC(=O)N3CCNC3=
    O)C(=O)O)C; CC1(C)S[C@@H](N[C@H]1C(O)=O)
    [C@H](NC(=O)[C@H](NC(=O)N2CCNC2=O)c3cccc
    c3)C=O; N(C(C1NC(C(O)=O)C(C)(C)S1)C=O)C(
    C(NC(N2C(NCC2)=O)=O)c3ccccc3)=O    		 (2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}ethyl]-1,3-thiazolidine-4-carboxylic acid
    6436 59I 1 C15 H23 N O6 S InChI=1S/C15H23NO6S/c1-7(
    2)22-11(19)6-23-14-8(3)12
    (10(5-17)9(4)18)16-13(14)
    15(20)21/h5,7-10,12,16,18
    H,6H2,1-4H3,(H,20,21)/t8-
    ,9?,10?,12+/m1/s1;
    BCFABNCZHGBALS-QARRAHMOSA-N    		 CC1C(NC(=C1SCC(=O)OC(C)C)C(=O)O)C(C=O)C(
    C)O; CC(C)OC(=O)CSC1=C(N[CH]([CH]1C)[CH]
    (C=O)C(C)O)C(O)=O; C[C@@H]1[C@H](NC(=C1S
    CC(=O)OC(C)C)C(=O)O)[C@@H](C=O)C(C)O; CC
    (C)OC(=O)CSC1=C(N[C@@H]([C@H]1C)[C@@H](C
    =O)C(C)O)C(O)=O    		 (2R,3R)-3-methyl-4-(2-oxidanylidene-2-propan-2-yloxy-ethyl)sulfanyl-2-[(2R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid
    6437 59J
    ZINC000263621289    		 1 C23 H27 N5 O9 S InChI=1S/C23H27N5O9S/c1-3
    -27-8-9-28(20(32)19(27)31
    )23(37)26-15(12-4-6-13(29
    )7-5-12)17(30)24-16(22(35
    )36)18-25-14(21(33)34)11(
    2)10-38-18/h4-7,11,15-16,
    18,29H,3,8-10H2,1-2H3,(H,
    24,30)(H,26,37)(H,33,34)(
    H,35,36)/t11-,15+,16-,18+
    /m0/s1;
    YNTRKCUUJNUMAH-QOQPWIFLSA-N    		 CCN1CCN(C(=O)C1=O)C(=O)NC(c2ccc(cc2)O)C(
    =O)NC(C3N=C(C(CS3)C)C(=O)O)C(=O)O; CCN1C
    CN(C(=O)N[CH](C(=O)N[CH]([CH]2SC[CH](C)C
    (=N2)C(O)=O)C(O)=O)c3ccc(O)cc3)C(=O)C1=O
    ; CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]([C@H
    ]2SC[C@H](C)C(=N2)C(O)=O)C(O)=O)c3ccc(O)
    cc3)C(=O)C1=O; CCN1CCN(C(=O)C1=O)C(=O)N[
    C@H](c2ccc(cc2)O)C(=O)N[C@@H]([C@@H]3N=C
    ([C@H](CS3)C)C(=O)O)C(=O)O; c1(ccc(cc1)O
    )C(NC(=O)N2CCN(C(C2=O)=O)CC)C(=O)NC(C3SC
    C(C(=N3)C(O)=O)C)C(=O)O    		 (2R,5R)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl]-5-methyl-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
    6438 59K
    CHEMBL3612085
    ZINC000221777222    		 1 C15 H15 F3 N6 S2 InChI=1S/C15H15F3N6S2/c1-
    9-21-22-14(25-9)24-4-2-23
    (3-5-24)12-11-6-10(7-15(1
    6,17)18)26-13(11)20-8-19-
    12/h6,8H,2-5,7H2,1H3;
    WDNNGANTDITWSR-UHFFFAOYSA-N    		 Cc1nnc(s1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)
    (F)F; c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC
    3)c4nnc(s4)C; Cc1sc(nn1)N2CCN(CC2)c3ncnc
    4sc(CC(F)(F)F)cc34    		 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
    6439 59L
    ZINC000261306094    		 2 C15 H12 N2 O6 InChI=1S/C15H12N2O6/c1-8-
    3-2-4-11(15(20)21)13(8)16
    -12-7-9(17(22)23)5-6-10(1
    2)14(18)19/h2-7,16H,1H3,(
    H,18,19)(H,20,21);
    LKOWRACJCMMHTL-UHFFFAOYSA-N    		 Cc1cccc(c1Nc2cc(ccc2C(=O)O)[N+](=O)[O-])
    C(=O)O; Cc1cccc(C(O)=O)c1Nc2cc(ccc2C(O)=
    O)[N+]([O-])=O; c1c(c(c(cc1)C)Nc2cc([N+]
    ([O-])=O)ccc2C(O)=O)C(=O)O    		 2-[(2-carboxy-5-nitrophenyl)amino]-3-methylbenzoic acid
    6440 59M
    CHEMBL3613785
    ZINC000220699400    		 1 C15 H14 F4 N6 S2 InChI=1S/C15H14F4N6S2/c16
    -7-11-22-23-14(27-11)25-3
    -1-24(2-4-25)12-10-5-9(6-
    15(17,18)19)26-13(10)21-8
    -20-12/h5,8H,1-4,6-7H2;
    CUBGJWXDIQEMAV-UHFFFAOYSA-N    		 FCc1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F
    )cc34; c14c(c(ncn1)N2CCN(CC2)c3sc(nn3)CF
    )cc(CC(F)(F)F)s4; c1c(sc2c1c(ncn2)N3CCN(
    CC3)c4nnc(s4)CF)CC(F)(F)F    		 4-{4-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
    6441 59N
    CHEMBL3770909    		 2 C27 H30 Cl N7 O InChI=1S/C27H30ClN7O/c1-3
    -31-27-32-13-19-10-22(21-
    9-6-18(11-23(21)28)24-14-
    30-12-16(2)33-24)26(36)35
    (25(19)34-27)15-17-4-7-20
    (29)8-5-17/h6,9-14,17,20H
    ,3-5,7-8,15,29H2,1-2H3,(H
    ,31,32,34)/t17-,20-;
    PJYRMGKJLXENCU-IRJFHVNHSA-N    		 N(c4nc3N(C(=O)C(c1ccc(cc1Cl)c2nc(cnc2)C)
    =Cc3cn4)CC5CCC(N)CC5)CC; CCNc1ncc2C=C(C(
    =O)N(C[CH]3CC[CH](N)CC3)c2n1)c4ccc(cc4Cl
    )c5cncc(C)n5; CCNc1ncc2C=C(C(=O)N(C[C@H]
    3CC[C@H](N)CC3)c2n1)c4ccc(cc4Cl)c5cncc(C
    )n5; CCNc1ncc2c(n1)N(C(=O)C(=C2)c3ccc(cc
    3Cl)c4cncc(n4)C)CC5CCC(CC5)N    		 8-[(trans-4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
    6442 59O
    CHEMBL5195652    		 2 C22 H22 Cl N O10 InChI=1S/C22H22ClNO10/c1-
    11-3-5-12(6-4-11)20(27)33
    -18-17(26)16(10-25)32-22(
    31-2)19(18)34-21(28)14-8-
    7-13(23)9-15(14)24(29)30/
    h3-9,16-19,22,25-26H,10H2
    ,1-2H3/t16-,17+,18+,19+,2
    2-/m1/s1;
    FSBFERQGFVBNEJ-NOYKIMNZSA-N    		 CO[CH]1O[CH](CO)[CH](O)[CH](OC(=O)c2ccc(
    C)cc2)[CH]1OC(=O)c3ccc(Cl)cc3[N+]([O-])=
    O; CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=
    O)c2ccc(C)cc2)[C@@H]1OC(=O)c3ccc(Cl)cc3[
    N+]([O-])=O; COC1OC(CO)C(O)C(OC(=O)c2ccc
    (C)cc2)C1OC(=O)c1ccc(Cl)cc1[N+]([O-])=O;
    Cc1ccc(cc1)C(=O)OC2C(C(OC(C2OC(=O)c3ccc
    (cc3[N+](=O)[O-])Cl)OC)CO)O; Cc1ccc(cc1)
    C(=O)O[C@H]2[C@H]([C@H](O[C@H]([C@H]2OC(
    =O)c3ccc(cc3[N+](=O)[O-])Cl)OC)CO)O    		 methyl 2-O-(4-chloro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
    6443 59Q
    CHEMBL3613786
    ZINC000220678829    		 1 C15 H13 F5 N6 S2 InChI=1S/C15H13F5N6S2/c16
    -10(17)13-23-24-14(28-13)
    26-3-1-25(2-4-26)11-9-5-8
    (6-15(18,19)20)27-12(9)22
    -7-21-11/h5,7,10H,1-4,6H2;
    BWDQNSFITDYIRC-UHFFFAOYSA-N    		 c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nn
    c(s4)C(F)F; c1c(sc2c1c(ncn2)N3CCN(CC3)c4
    nnc(s4)C(F)F)CC(F)(F)F; FC(F)c1sc(nn1)N2
    CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34    		 4-{4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;
    MI-319
    6444 59R
    CHEMBL1230380
    ZINC000058661026    		 2 C20 H27 F N4 O InChI=1S/C20H27FN4O/c21-1
    7-4-1-3-15(11-17)7-8-23-9
    -10-26-19-14-24-13-16(19)
    12-18-5-2-6-20(22)25-18/h
    1-6,11,16,19,23-24H,7-10,
    12-14H2,(H2,22,25)/t16-,1
    9+/m1/s1;
    LRTPFJLYXDIXQR-APWZRJJASA-N    		 Fc1cccc(c1)CCNCCOC2C(CNC2)Cc3nc(N)ccc3;
    Nc1cccc(C[C@@H]2CNC[C@@H]2OCCNCCc3cccc(F
    )c3)n1; c1cc(cc(c1)F)CCNCCO[C@H]2CNC[C@H
    ]2Cc3cccc(n3)N; c1cc(cc(c1)F)CCNCCOC2CNC
    C2Cc3cccc(n3)N; Nc1cccc(C[CH]2CNC[CH]2OC
    CNCCc3cccc(F)c3)n1    		 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
    6445 59S
    CHEMBL5207843    		 1 C29 H42 N4 O6 InChI=1S/C29H42N4O6/c1-18
    (2)15-24(28(37)31-22(17-3
    4)16-21-7-6-14-30-27(21)3
    6)32-29(38)26(19(3)4)33-2
    5(35)13-10-20-8-11-23(39-
    5)12-9-20/h8-13,17-19,21-
    22,24,26H,6-7,14-16H2,1-5
    H3,(H,30,36)(H,31,37)(H,3
    2,38)(H,33,35)/b13-10+/t2
    1-,22-,24-,26-/m0/s1;
    ICHROBBMJKBDDC-SXDMNLNLSA-N    		 COc1ccc(C=CC(=O)N[CH](C(C)C)C(=O)N[CH](C
    C(C)C)C(=O)N[CH](C[CH]2CCCNC2=O)C=O)cc1;
    CC(C)CC(C(=O)NC(CC1CCCNC1=O)C=O)NC(=O)C
    (C(C)C)NC(=O)C=Cc2ccc(cc2)OC; CC(C)C[C@@
    H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O)NC(
    =O)[C@H](C(C)C)NC(=O)/C=C/c2ccc(cc2)OC;
    COc1ccc(/C=C/C(=O)N[C@@H](C(C)C)C(=O)N[C
    @@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCCNC2=
    O)C=O)cc1    		 (2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]pentanamide
    6446 59T
    CHEMBL3770443    		 5 C25 H25 Cl N6 O3 InChI=1S/C25H25ClN6O3/c1-
    14-4-3-5-21(30-14)15-6-7-
    18(20(26)9-15)19-8-16-10-
    29-25(28-2)31-23(16)32(24
    (19)33)11-22-34-12-17(27)
    13-35-22/h3-10,17,22H,11-
    13,27H2,1-2H3,(H,28,29,31
    )/t17-,22-;
    ZBCMHWUFWQFPLV-VVOJOOEHSA-N    		 CNc1ncc2C=C(C(=O)N(C[C@H]3OC[C@H](N)CO3)
    c2n1)c4ccc(cc4Cl)c5cccc(C)n5; n1c(cccc1C
    )c2ccc(c(c2)Cl)C=3C(=O)N(c4nc(ncc4C=3)NC
    )CC5OCC(CO5)N; Cc1cccc(n1)c2ccc(c(c2)Cl)
    C3=Cc4cnc(nc4N(C3=O)CC5OCC(CO5)N)NC; CNc
    1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)
    c4ccc(cc4Cl)c5cccc(C)n5    		 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
    6447 59U
    CHEMBL3770186
    ZINC000205502630    		 1 C28 H32 Cl N7 O InChI=1S/C28H32ClN7O/c1-4
    -36-26-21(16-32-28(34-26)
    31-10-7-19-8-11-35(3)12-9
    -19)13-23(27(36)37)22-6-5
    -20(14-24(22)29)25-17-30-
    15-18(2)33-25/h5-6,13-17,
    19H,4,7-12H2,1-3H3,(H,31,
    32,34);
    RYCBSFIKWACFBY-UHFFFAOYSA-N    		 CCN1c2c(cnc(n2)NCCC3CCN(CC3)C)C=C(C1=O)c
    4ccc(cc4Cl)c5cncc(n5)C; CCN1C(=O)C(=Cc2c
    nc(NCCC3CCN(C)CC3)nc12)c4ccc(cc4Cl)c5cnc
    c(C)n5; c2(ccc(c1cncc(C)n1)cc2Cl)C=5C(N(
    c4nc(NCCC3CCN(CC3)C)ncc4C=5)CC)=O    		 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
    6448 59V
    CHEMBL3613784
    ZINC000220679103    		 1 C15 H12 F6 N6 S2 InChI=1S/C15H12F6N6S2/c16
    -14(17,18)6-8-5-9-10(22-7
    -23-11(9)28-8)26-1-3-27(4
    -2-26)13-25-24-12(29-13)1
    5(19,20)21/h5,7H,1-4,6H2;
    MNFNLHWFXSXVRM-UHFFFAOYSA-N    		 FC(F)(F)Cc1sc2ncnc(N3CCN(CC3)c4sc(nn4)C(
    F)(F)F)c2c1; c1c(sc2c1c(ncn2)N3CCN(CC3)c
    4nnc(s4)C(F)(F)F)CC(F)(F)F; c12ncnc(c1cc
    (CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C(F)(F)
    F    		 6-(2,2,2-trifluoroethyl)-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}thieno[2,3-d]pyrimidine;
    MI-352
    6449 59W
    CHEMBL1230381
    ZINC000058661028    		 2 C20 H27 F N4 O InChI=1S/C20H27FN4O/c21-1
    7-4-1-3-15(11-17)7-8-23-9
    -10-26-19-14-24-13-16(19)
    12-18-5-2-6-20(22)25-18/h
    1-6,11,16,19,23-24H,7-10,
    12-14H2,(H2,22,25)/t16-,1
    9+/m0/s1;
    LRTPFJLYXDIXQR-QFBILLFUSA-N    		 Fc1cccc(c1)CCNCCOC2C(CNC2)Cc3nc(N)ccc3;
    c1cc(cc(c1)F)CCNCCO[C@@H]2CNC[C@@H]2Cc3c
    ccc(n3)N; c1cc(cc(c1)F)CCNCCOC2CNCC2Cc3c
    ccc(n3)N; Nc1cccc(C[CH]2CNC[CH]2OCCNCCc3
    cccc(F)c3)n1; Nc1cccc(C[C@H]2CNC[C@H]2OC
    CNCCc3cccc(F)c3)n1    		 6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
    6450 59X
    CHEMBL3613788
    ZINC000263621101    		 1 C17 H22 F N5 S2 InChI=1S/C17H22FN5S2/c1-1
    7(2)10-19-16(25-17)23-7-5
    -22(6-8-23)14-13-9-12(3-4
    -18)24-15(13)21-11-20-14/
    h9,11H,3-8,10H2,1-2H3;
    UOPVCDBELHDBLY-UHFFFAOYSA-N    		 CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CCF)cc
    34; CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3
    )CCF)C; c12sc(CCF)cc1c(ncn2)N3CCN(CC3)C=
    4SC(C)(C)CN=4    		 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2-fluoroethyl)thieno[2,3-d]pyrimidine;
    MI-836
    6451 59Y
    ZINC000118077065    		 1 C20 H13 N O2 InChI=1S/C20H13NO2/c22-20
    (23)18-12-11-14-7-4-10-17
    (19(14)21-18)16-9-3-6-13-
    5-1-2-8-15(13)16/h1-12H,(
    H,22,23);
    QMAYJELNBDAEMC-UHFFFAOYSA-N    		 c1ccc2c(c1)cccc2c3cccc4c3nc(cc4)C(=O)O;
    OC(=O)c1ccc2cccc(c3cccc4ccccc34)c2n1; c1
    (cccc2ccc(nc12)C(=O)O)c4c3c(cccc3)ccc4    		 8-(naphthalen-1-yl)quinoline-2-carboxylic acid
    6452 59Z
    ZINC000584904794    		 1 C16 H15 N2 O6 P InChI=1S/C16H15N2O6P/c19-
    14(20)8-18-13(16(21)17-9-
    25(22,23)24)7-11-6-5-10-3
    -1-2-4-12(10)15(11)18/h1-
    7H,8-9H2,(H,17,21)(H,19,2
    0)(H2,22,23,24);
    JUZJWGPHICAWME-UHFFFAOYSA-N    		 C(NC(c2cc3ccc1c(cccc1)c3n2CC(O)=O)=O)P(O
    )(=O)O; OC(=O)Cn1c(cc2ccc3ccccc3c12)C(=O
    )NC[P](O)(O)=O; c1ccc2c(c1)ccc3c2n(c(c3)
    C(=O)NCP(=O)(O)O)CC(=O)O    		 {2-[(phosphonomethyl)carbamoyl]-1H-benzo[g]indol-1-yl}acetic acid
    6453 5A0
    CHEMBL3613789
    ZINC000263620301    		 2 C17 H21 F2 N5 S2 InChI=1S/C17H21F2N5S2/c1-
    17(2)9-20-16(26-17)24-5-3
    -23(4-6-24)14-12-7-11(8-1
    3(18)19)25-15(12)22-10-21
    -14/h7,10,13H,3-6,8-9H2,1
    -2H3;
    CCXCUJOBJWILJV-UHFFFAOYSA-N    		 CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CC(F)F
    )cc34; CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4n
    cn3)CC(F)F)C; c12ncnc(c1cc(CC(F)F)s2)N3C
    CN(CC3)C4=NCC(S4)(C)C    		 6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine;
    MI-859
    6454 5A1
    CHEMBL3613790
    ZINC000221780974    		 1 C17 H18 F5 N5 S2 InChI=1S/C17H18F5N5S2/c1-
    15(2)8-23-14(29-15)27-5-3
    -26(4-6-27)12-10-7-11(16(
    18,19)17(20,21)22)28-13(1
    0)25-9-24-12/h7,9H,3-6,8H
    2,1-2H3;
    GFFCPACLFKCZTI-UHFFFAOYSA-N    		 CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)C(C
    (F)(F)F)(F)F)C; CC1(C)CN=C(S1)N2CCN(CC2)
    c3ncnc4sc(cc34)C(F)(F)C(F)(F)F; c14c(c(n
    cn1)N2CCN(CC2)C=3SC(C)(C)CN=3)cc(C(C(F)(
    F)F)(F)F)s4    		 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(pentafluoroethyl)thieno[2,3-d]pyrimidine;
    MI-273
    6455 5A2
    ZINC000584904974    		 1 C8 H24 O28 P8 InChI=1S/C8H24O28P8/c9-37
    (10,11)1-39(15,16)31-3-5(
    33-41(19,20)21)4(32-40(17
    ,18)2-38(12,13)14)7(35-43
    (25,26)27)8(36-44(28,29)3
    0)6(3)34-42(22,23)24/h3-8
    H,1-2H2,(H,15,16)(H,17,18
    )(H2,9,10,11)(H2,12,13,14
    )(H2,19,20,21)(H2,22,23,2
    4)(H2,25,26,27)(H2,28,29,
    30)/t3-,4+,5-,6-,7-,8-/m1
    /s1;
    WDYISGXURTYYJP-XAZAIFFQSA-N    		 C(P(=O)(O)O)P(=O)(O)O[C@@H]1[C@H](C([C@@
    H]([C@@H](C1OP(=O)(O)O)OP(=O)(CP(=O)(O)O
    )O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O; C1(
    C(C(C(C(C1OP(O)(O)=O)OP(O)(CP(O)(O)=O)=O
    )OP(O)(=O)O)OP(CP(O)(O)=O)(=O)O)OP(O)(=O
    )O)OP(O)(O)=O; O[P](O)(=O)C[P](O)(=O)O[C
    H]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[
    CH](O[P](O)(O)=O)[CH](O[P](O)(=O)C[P](O)
    (O)=O)[CH]1O[P](O)(O)=O; O[P](O)(=O)C[P]
    (O)(=O)O[C@@H]1[C@@H](O[P](O)(O)=O)[C@H]
    (O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H](O
    [P](O)(=O)C[P](O)(O)=O)[C@H]1O[P](O)(O)=
    O; C(P(=O)(O)O)P(=O)(O)OC1C(C(C(C(C1OP(=
    O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(CP(=
    O)(O)O)O)OP(=O)(O)O    		 3,5-di-methylenebisphosphonate inositol tetrakisphosphate;
    {[(1R,3S,4R,5S,6R)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(hydroxyphosphoryl)methanediyl]}bis(phosphonic acid)
    6456 5A3
    CHEMBL4278532
    ZINC000584904789    		 9 C7 H21 O26 P7 InChI=1S/C7H21O26P7/c8-34
    (9,10)1-35(11,12)28-2-3(2
    9-36(13,14)15)5(31-38(19,
    20)21)7(33-40(25,26)27)6(
    32-39(22,23)24)4(2)30-37(
    16,17)18/h2-7H,1H2,(H,11,
    12)(H2,8,9,10)(H2,13,14,1
    5)(H2,16,17,18)(H2,19,20,
    21)(H2,22,23,24)(H2,25,26
    ,27)/t2-,3-,4+,5+,6-,7+;
    IZNCMXVIYGYGJI-AQWRHFAGSA-N    		 O[P](O)(=O)C[P](O)(=O)O[CH]1[CH](O[P](O)
    (O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=
    O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O; C
    (P(=O)(O)O)P(=O)(O)OC1[C@@H]([C@H](C([C@
    H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O
    )O)OP(=O)(O)O)OP(=O)(O)O; C(P(=O)(O)O)P(
    =O)(O)OC1C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O
    )OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O; O[P](
    O)(=O)C[P](O)(=O)O[C@@H]1[C@@H](O[P](O)(
    O)=O)[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)
    =O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
    ; O=P(OC1C(C(C(C(OP(CP(O)(O)=O)(=O)O)C1O
    P(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)OP(O)(=O
    )O)(O)O    		 Methylenebisphosphonate inositol pentakisphosphate;
    {[(R)-hydroxy{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphoryl]methyl}phosphonic acid
    6457 5A4
    CHEMBL5189715    		 2 C22 H22 F N O10 InChI=1S/C22H22FNO10/c1-1
    1-3-5-12(6-4-11)20(27)33-
    18-17(26)16(10-25)32-22(3
    1-2)19(18)34-21(28)14-8-7
    -13(23)9-15(14)24(29)30/h
    3-9,16-19,22,25-26H,10H2,
    1-2H3/t16-,17+,18+,19+,22
    -/m1/s1;
    UAZQKBXLYFSZPW-NOYKIMNZSA-N    		 Cc1ccc(cc1)C(=O)O[C@H]2[C@H]([C@H](O[C@H
    ]([C@H]2OC(=O)c3ccc(cc3[N+](=O)[O-])F)OC
    )CO)O; CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](
    OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c3ccc(F)c
    c3[N+]([O-])=O; Cc1ccc(cc1)C(=O)OC2C(C(O
    C(C2OC(=O)c3ccc(cc3[N+](=O)[O-])F)OC)CO)
    O; COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1O
    C(=O)c1ccc(F)cc1[N+]([O-])=O; CO[CH]1O[C
    H](CO)[CH](O)[CH](OC(=O)c2ccc(C)cc2)[CH]
    1OC(=O)c3ccc(F)cc3[N+]([O-])=O    		 methyl 2-O-(4-fluoro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
    6458 5A5 2 C14 H16 N2 O2 S InChI=1S/C14H16N2O2S/c1-8
    (2)10-5-3-9(4-6-10)7-11-1
    2(13(17)18)16-14(15)19-11
    /h3-6,8H,7H2,1-2H3,(H2,15
    ,16)(H,17,18);
    XQXGOTVAWGPLTC-UHFFFAOYSA-N    		 CC(C)c1ccc(Cc2sc(N)nc2C(O)=O)cc1; CC(C)c
    1ccc(cc1)Cc2c(nc(s2)N)C(=O)O    		 2-azanyl-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
    6459 5A6
    ZINC000263621243    		 0 C11 H20 N4 O3 InChI=1S/C11H20N4O3/c12-7
    -3-1-2-4-9-14-15-10(18-9)
    6-5-8(13)11(16)17/h8H,1-7
    ,12-13H2,(H,16,17)/t8-/m0
    /s1;
    XXNJPPZYKMFZTO-QMMMGPOBSA-N    		 C(CCc1nnc(o1)CCC(C(=O)O)N)CCN; NCCCCCc1o
    c(CC[CH](N)C(O)=O)nn1; O=C(C(N)CCc1nnc(C
    CCCCN)o1)O; C(CCc1nnc(o1)CC[C@@H](C(=O)O
    )N)CCN; NCCCCCc1oc(CC[C@H](N)C(O)=O)nn1    		 (2S)-2-amino-4-[5-(5-aminopentyl)-1,3,4-oxadiazol-2-yl]butanoic acid
    6460 5A7
    ZINC000118079470    		 1 C23 H19 N2 O4 P InChI=1S/C23H19N2O4P/c1-1
    5(26)24-19-13-17-9-10-18(
    11-12-30(27,28)29)25-23(1
    7)22(14-19)21-8-4-6-16-5-
    2-3-7-20(16)21/h2-14H,1H3
    ,(H,24,26)(H2,27,28,29)/b
    12-11+;
    YXNCZDLAUQFYPO-VAWYXSNFSA-N    		 CC(=O)Nc1cc2ccc(nc2c(c1)c3cccc4c3cccc4)C
    =CP(=O)(O)O; CC(=O)Nc1cc2ccc(C=C[P](O)(O
    )=O)nc2c(c1)c3cccc4ccccc34; O=P(O)([C@H]
    =[C@H]c2ccc1cc(cc(c1n2)c3cccc4ccccc34)NC
    (C)=O)O; CC(=O)Nc1cc2ccc(/C=C/[P](O)(O)=
    O)nc2c(c1)c3cccc4ccccc34; CC(=O)Nc1cc2cc
    c(nc2c(c1)c3cccc4c3cccc4)/C=C/P(=O)(O)O    		 {(E)-2-[6-(acetylamino)-8-(naphthalen-1-yl)quinolin-2-yl]ethenyl}phosphonic acid
    6461 5A8
    CHEMBL3883397
    ZINC000584904824    		 8 C22 H24 N10 O4 S InChI=1S/C22H24N10O4S/c23
    -19-16-20(28-10-27-19)32(
    21-18(35)17(34)14(36-21)8
    -29-31-24)22(30-16)37-9-1
    5(33)25-6-5-11-7-26-13-4-
    2-1-3-12(11)13/h1-4,7,10,
    14,17-18,21,26,34-35H,5-6
    ,8-9H2,(H,25,33)(H2,23,27
    ,28)/t14-,17-,18-,21-/m1/
    s1;
    NZVSVIHQZMZCNV-HAXDFEGKSA-N    		 c5nc4n(C1C(C(O)C(O1)CN=[N+]=[N-])O)c(SCC
    (NCCc3c2c(cccc2)nc3)=O)nc4c(n5)N; c1ccc2
    c(c1)c(c[nH]2)CCNC(=O)CSc3nc4c(ncnc4n3[C
    @H]5[C@@H]([C@@H]([C@H](O5)CN=[N+]=[N-])
    O)O)N; c1ccc2c(c1)c(c[nH]2)CCNC(=O)CSc3n
    c4c(ncnc4n3C5C(C(C(O5)CN=[N+]=[N-])O)O)N
    ; Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH]
    (O)[CH]3O)c(SCC(=O)NCCc4c[nH]c5ccccc45)n
    c12; Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-
    ])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc4c[nH]c5
    ccccc45)nc12    		 5'-azido-5'-deoxy-8-[(2-{[2-(1H-indol-3-yl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine
    6462 5A9
    CHEMBL3884982
    ZINC000584904798    		 8 C20 H22 Br N9 O4 S InChI=1S/C20H22BrN9O4S/c2
    1-11-3-1-2-10(6-11)4-5-24
    -13(31)8-35-20-28-14-17(2
    2)25-9-26-18(14)30(20)19-
    16(33)15(32)12(34-19)7-27
    -29-23/h1-3,6,9,12,15-16,
    19,32-33H,4-5,7-8H2,(H,24
    ,31)(H2,22,25,26)/t12-,15
    -,16-,19-/m1/s1;
    JYGMOYIMZQWVHO-BGIGGGFGSA-N    		 Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O
    )[CH]3O)c(SCC(=O)NCCc4cccc(Br)c4)nc12; c
    1cc(cc(c1)Br)CCNC(=O)CSc2nc3c(ncnc3n2[C@
    H]4[C@@H]([C@@H]([C@H](O4)CN=[N+]=[N-])O
    )O)N; Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N
    -])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc4cccc(B
    r)c4)nc12; c1cc(cc(c1)Br)CCNC(=O)CSc2nc3
    c(ncnc3n2C4C(C(C(O4)CN=[N+]=[N-])O)O)N;
    c13c(c(N)ncn1)nc(SCC(NCCc2cc(Br)ccc2)=O)
    n3C4OC(C(C4O)O)CN=[N+]=[N-]    		 5'-azido-8-[(2-{[2-(3-bromophenyl)ethyl]amino}-2-oxoethyl)sulfanyl]-5'-deoxyadenosine
    6463 5AA
    DB04602    		 0 C12 H19 N6 O6 P InChI=1S/C12H19N6O6P/c1-1
    7(2)10-8-11(15-4-14-10)18
    (5-16-8)12-9(19)7(13)6(24
    -12)3-23-25(20,21)22/h4-7
    ,9,12,19H,3,13H2,1-2H3,(H
    2,20,21,22)/t6-,7-,9-,12-
    /m1/s1;
    BFPIKGKMRKBBBF-GRIPGOBMSA-N    		 CN(C)c1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(
    O)=O)[CH](N)[CH]3O; O=P(O)(O)OCC3OC(n2cn
    c1c2ncnc1N(C)C)C(O)C3N; CN(C)c1ncnc2n(cn
    c12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](N
    )[C@H]3O; CN(C)c1c2c(ncn1)n(cn2)C3C(C(C(
    O3)COP(=O)(O)O)N)O; CN(C)c1c2c(ncn1)n(cn
    2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O
    )O)N)O    		 N6-DIMETHYL-3'-AMINO-ADENOSINE-5'-MONOPHOSPHATE;
    PUROMYCIN AMINONUCLEOSIDE-5'-MONOPHOSPHATE
    6464 5AB
    ZINC000198683854    		 2 C7 H17 B N O5 InChI=1S/C7H17BNO5/c1-7(9
    ,6(10)11)4-2-3-5-8(12,13)
    14/h12-14H,2-5,9H2,1H3,(H
    ,10,11)/q-1/t7-/m0/s1;
    QCQHNLBDTJIODE-ZETCQYMHSA-N    		 C[C@](N)(CCCC[B-](O)(O)O)C(O)=O; [B-](CC
    CC[C@@](C)(C(=O)O)N)(O)(O)O; C[C](N)(CCC
    C[B-](O)(O)O)C(O)=O; [B-](CCCCC(C)(C(=O)
    O)N)(O)(O)O; O=C(O)C(N)(CCCC[B-](O)(O)O)
    C    		 [(5S)-5-amino-5-carboxyhexyl](trihydroxy)borate
    6465 5AC
    CHEMBL1610
    DB06143
    ZINC000003861263    		 2 C4 H6 N4 O InChI=1S/C4H6N4O/c5-3-2(4
    (6)9)7-1-8-3/h1H,5H2,(H2,
    6,9)(H,7,8);
    DVNYTAVYBRSTGK-UHFFFAOYSA-N    		 O=C(N)c1ncnc1N; NC(=O)c1nc[nH]c1N; c1[nH
    ]c(c(n1)C(=O)N)N    		 5-amino-1H-imidazole-4-carboxamide
    6466 5AD
    CHEMBL443485
    ZINC000001999286    		 0 C10 H13 N5 O3 InChI=1S/C10H13N5O3/c1-4-
    6(16)7(17)10(18-4)15-3-14
    -5-8(11)12-2-13-9(5)15/h2
    -4,6-7,10,16-17H,1H3,(H2,
    11,12,13)/t4-,6-,7-,10-/m
    1/s1;
    XGYIMTFOTBMPFP-KQYNXXCUSA-N    		 C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc
    23; n2c1c(ncnc1n(c2)C3OC(C(O)C3O)C)N; C[
    C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)n
    cnc23; C[C@@H]1[C@H]([C@H]([C@@H](O1)n2c
    nc3c2ncnc3N)O)O; CC1C(C(C(O1)n2cnc3c2ncn
    c3N)O)O    		 5'-DEOXYADENOSINE
    6467 5AE
    CHEMBL1489
    DB00928
    ZINC000003861768    		 1 C8 H12 N4 O5 InChI=1S/C8H12N4O5/c9-7-1
    0-2-12(8(16)11-7)6-5(15)4
    (14)3(1-13)17-6/h2-6,13-1
    5H,1H2,(H2,9,11,16)/t3-,4
    -,5-,6-/m1/s1;
    NMUSYJAQQFHJEW-KVTDHHQDSA-N    		 NC1=NC(=O)N(C=N1)[C@@H]2O[C@H](CO)[C@@H]
    (O)[C@H]2O; C1=NC(=NC(=O)N1[C@H]2[C@@H](
    [C@@H]([C@H](O2)CO)O)O)N; NC1=NC(=O)N(C=
    N1)[CH]2O[CH](CO)[CH](O)[CH]2O; C1=NC(=N
    C(=O)N1C2C(C(C(O2)CO)O)O)N; O=C1N=C(N=CN
    1C2OC(C(O)C2O)CO)N    		 4-amino-1-(beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one;
    5-azacytidine
    6468 5AF
    ZINC000058649403    		 0 C28 H40 N4 O InChI=1S/C28H40N4O/c1-5-2
    3(6-2)31-27(29)21-13-9-19
    (10-14-21)25-17-18-26(33-
    25)20-11-15-22(16-12-20)2
    8(30)32-24(7-3)8-4/h9-18,
    23-24,27-28,31-32H,5-8,29
    -30H2,1-4H3/t27-,28-/m0/s
    1;
    UJWNSGSFFBLTEL-NSOVKSMOSA-N    		 CCC(CC)NC(c1ccc(cc1)c2ccc(o2)c3ccc(cc3)C
    (N)NC(CC)CC)N; CCC(CC)N[C@H](N)c1ccc(cc1
    )c2oc(cc2)c3ccc(cc3)[C@@H](N)NC(CC)CC; o
    1c(ccc1c2ccc(cc2)C(N)NC(CC)CC)c3ccc(cc3)
    C(N)NC(CC)CC; CCC(CC)N[CH](N)c1ccc(cc1)c
    2oc(cc2)c3ccc(cc3)[CH](N)NC(CC)CC    		 2,5-BIS{[4-(3-PENTYL)DIAMINOMETHYL]PHENYL}FURAN
    6469 5AG
    CHEMBL3883576
    ZINC000584904780    		 8 C22 H23 N9 O4 S InChI=1S/C22H23N9O4S/c1-2
    -12-4-3-5-13(8-12)6-7-25-
    15(32)10-36-22-29-16-19(2
    3)26-11-27-20(16)31(22)21
    -18(34)17(33)14(35-21)9-2
    8-30-24/h1,3-5,8,11,14,17
    -18,21,33-34H,6-7,9-10H2,
    (H,25,32)(H2,23,26,27)/t1
    4-,17-,18-,21-/m1/s1;
    HEZMFPGXYOAFRQ-HAXDFEGKSA-N    		 C#Cc1cccc(c1)CCNC(=O)CSc2nc3c(ncnc3n2[C@
    H]4[C@@H]([C@@H]([C@H](O4)CN=[N+]=[N-])O
    )O)N; Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N
    -])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc4cccc(c
    4)C#C)nc12; C#Cc1cccc(c1)CCNC(=O)CSc2nc3
    c(ncnc3n2C4C(C(C(O4)CN=[N+]=[N-])O)O)N;
    Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O
    )[CH]3O)c(SCC(=O)NCCc4cccc(c4)C#C)nc12;
    c4nc3n(C1C(C(O)C(O1)CN=[N+]=[N-])O)c(SCC
    (NCCc2cc(C#C)ccc2)=O)nc3c(n4)N    		 5'-azido-5'-deoxy-8-[(2-{[2-(3-ethynylphenyl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine
    6470 5AH
    CHEMBL583370
    ZINC000049722966    		 4 C40 H47 N5 O6 InChI=1S/C40H47N5O6/c1-39
    (2,3)35(43-38(49)51-4)36(
    47)44-45(26-28-17-19-29(2
    0-18-28)32-16-10-11-22-41
    -32)23-21-40(50,25-27-12-
    6-5-7-13-27)37(48)42-34-3
    1-15-9-8-14-30(31)24-33(3
    4)46/h5-20,22,33-35,46,50
    H,21,23-26H2,1-4H3,(H,42,
    48)(H,43,49)(H,44,47)/t33
    -,34+,35-,40-/m1/s1;
    AWOPQBWUWCOWJO-UKVDXBKXSA-N    		 O=C(NC2c1ccccc1CC2O)C(O)(Cc3ccccc3)CCN(N
    C(=O)C(NC(=O)OC)C(C)(C)C)Cc5ccc(c4ncccc4
    )cc5; COC(=O)N[CH](C(=O)NN(CC[C](O)(Cc1c
    cccc1)C(=O)N[CH]2[CH](O)Cc3ccccc23)Cc4cc
    c(cc4)c5ccccn5)C(C)(C)C; CC(C)(C)[C@@H](
    C(=O)N[N@](CC[C@@](Cc1ccccc1)(C(=O)N[C@H
    ]2c3ccccc3C[C@H]2O)O)Cc4ccc(cc4)c5ccccn5
    )NC(=O)OC; COC(=O)N[C@H](C(=O)NN(CC[C@@]
    (O)(Cc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3cc
    ccc23)Cc4ccc(cc4)c5ccccn5)C(C)(C)C; CC(C
    )(C)C(C(=O)NN(CCC(Cc1ccccc1)(C(=O)NC2c3c
    cccc3CC2O)O)Cc4ccc(cc4)c5ccccn5)NC(=O)OC    		 METHYL [(1S)-1-({2-[(3S)-3-BENZYL-3-HYDROXY-4-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-4-OXOBUTYL]-2-(4-PYRIDIN-2-YLBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE
    6471 5AI 1 C6 H15 O15 P3 InChI=1S/C6H15O15P3/c7-1-
    2-4(19-22(9,10)11)5(20-23
    (12,13)14)3(8)6(18-2)21-2
    4(15,16)17/h2-8H,1H2,(H2,
    9,10,11)(H2,12,13,14)(H2,
    15,16,17)/t2-,3-,4-,5-,6-
    /m1/s1;
    IXJMLEYTDGNHLU-QZABAPFNSA-N    		 OC[C@H]1O[C@H](O[P](O)(O)=O)[C@H](O)[C@@
    H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O; OC[
    CH]1O[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](
    O)(O)=O)[CH]1O[P](O)(O)=O; C(C1C(C(C(C(O
    1)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O;
    C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(
    =O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O    		 alpha-D-glucopyranosyl 1,3,4-trisphosphate;
    [(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-5-oxidanyl-3,6-diphosphonooxy-oxan-4-yl] dihydrogen phosphate
    6472 5AJ
    CHEMBL3883775
    ZINC000584904853    		 8 C21 H23 N11 O4 S InChI=1S/C21H23N11O4S/c22
    -18-15-19(26-9-25-18)32(2
    0-17(35)16(34)12(36-20)7-
    27-31-23)21(30-15)37-8-14
    (33)24-6-5-13-28-10-3-1-2
    -4-11(10)29-13/h1-4,9,12,
    16-17,20,34-35H,5-8H2,(H,
    24,33)(H,28,29)(H2,22,25,
    26)/t12-,16-,17-,20-/m1/s
    1;
    QNDDYPVSXWRDOZ-QQRWZLOUSA-N    		 c1nc2c(c(n1)N)nc(n2C3OC(C/N=[N+]=[N-])C(
    O)C3O)SCC(NCCc5nc4ccccc4n5)=O; c1ccc2c(c
    1)[nH]c(n2)CCNC(=O)CSc3nc4c(ncnc4n3C5C(C
    (C(O5)CN=[N+]=[N-])O)O)N; c1ccc2c(c1)[nH
    ]c(n2)CCNC(=O)CSc3nc4c(ncnc4n3[C@H]5[C@@
    H]([C@@H]([C@H](O5)CN=[N+]=[N-])O)O)N; N
    c1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O)
    [CH]3O)c(SCC(=O)NCCc4[nH]c5ccccc5n4)nc12
    ; Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[
    C@@H](O)[C@H]3O)c(SCC(=O)NCCc4[nH]c5cccc
    c5n4)nc12    		 5'-azido-8-[(2-{[2-(1H-benzimidazol-2-yl)ethyl]amino}-2-oxoethyl)sulfanyl]-5'-deoxyadenosine
    6473 5AK
    CHEMBL3883980
    ZINC000584904984    		 8 C20 H23 Br N6 O5 S InChI=1S/C20H23BrN6O5S/c2
    1-11-3-1-2-10(6-11)4-5-23
    -13(29)8-33-20-26-14-17(2
    2)24-9-25-18(14)27(20)19-
    16(31)15(30)12(7-28)32-19
    /h1-3,6,9,12,15-16,19,28,
    30-31H,4-5,7-8H2,(H,23,29
    )(H2,22,24,25)/t12-,15-,1
    6-,19-/m1/s1;
    WJGLUXUMEHFNOZ-BGIGGGFGSA-N    		 Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(
    SCC(=O)NCCc4cccc(Br)c4)nc12; c31ncnc(c1n
    c(SCC(NCCc2cc(Br)ccc2)=O)n3C4C(C(C(O4)CO
    )O)O)N; c1cc(cc(c1)Br)CCNC(=O)CSc2nc3c(n
    cnc3n2C4C(C(C(O4)CO)O)O)N; c1cc(cc(c1)Br
    )CCNC(=O)CSc2nc3c(ncnc3n2[C@H]4[C@@H]([C
    @@H]([C@H](O4)CO)O)O)N; Nc1ncnc2n([C@@H]
    3O[C@H](CO)[C@@H](O)[C@H]3O)c(SCC(=O)NCC
    c4cccc(Br)c4)nc12    		 8-[(2-{[2-(3-bromophenyl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine
    6474 5AL
    ZINC000058650238    		 1 C13 H19 N6 O8 P InChI=1S/C13H19N6O8P/c1-5
    (14)13(22)27-28(23,24)25-
    2-6-8(20)9(21)12(26-6)19-
    4-18-7-10(15)16-3-17-11(7
    )19/h3-6,8-9,12,20-21H,2,
    14H2,1H3,(H,23,24)(H2,15,
    16,17)/t5-,6+,8+,9+,12+/m
    0/s1;
    ISYFCRWDMNBLTM-MACXSXHHSA-N    		 CC(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2nc
    nc3N)O)O)N; C[CH](N)C(=O)O[P](O)(=O)OC[C
    H]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23;
    C[C@@H](C(=O)O[P@](=O)(O)OC[C@@H]1[C@H]
    ([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N; C
    [C@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([
    C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; O=P(OC
    (=O)C(N)C)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O
    )C3O    		 5'-O-[(R)-{[(2S)-2-aminopropanoyl]oxy}(hydroxy)phosphoryl]adenosine;
    Alanyl Adenylate
    6475 5AM
    ZINC000016052062    		 4 C31 H42 N6 O5 InChI=1S/C31H42N6O5/c32-1
    7-8-7-15-26(33-31(40)41-2
    3-25-12-5-2-6-13-25)29(39
    )30-34-27(42-35-30)22-36-
    18-20-37(21-19-36)28(38)1
    6-9-14-24-10-3-1-4-11-24/
    h1-6,10-13,26,29,39H,7-9,
    14-23,32H2,(H,33,40)/t26-
    ,29-/m0/s1;
    LRPAFCFDXNPFAF-WNJJXGMVSA-N    		 O=C(N3CCN(Cc1nc(no1)C(O)C(NC(=O)OCc2cccc
    c2)CCCCN)CC3)CCCc4ccccc4; c1ccc(cc1)CCCC
    (=O)N2CCN(CC2)Cc3nc(no3)C(C(CCCCN)NC(=O)
    OCc4ccccc4)O; c1ccc(cc1)CCCC(=O)N2CCN(CC
    2)Cc3nc(no3)[C@H]([C@H](CCCCN)NC(=O)OCc4
    ccccc4)O; NCCCC[C@H](NC(=O)OCc1ccccc1)[C
    @H](O)c2noc(CN3CCN(CC3)C(=O)CCCc4ccccc4)
    n2; NCCCC[CH](NC(=O)OCc1ccccc1)[CH](O)c2
    noc(CN3CCN(CC3)C(=O)CCCc4ccccc4)n2    		 BENZYL {(1S)-5-AMINO-1-[(S)-HYDROXY(5-{[4-(4-PHENYLBUTANOYL)PIPERAZIN-1-YL]METHYL}-1,2,4-OXADIAZOL-3-YL)METHYL]PENTYL}CARBAMATE
    6476 5AN
    DB03238
    ZINC000000164838    		 1 C6 H5 F2 N InChI=1S/C6H5F2N/c7-4-1-5
    (8)3-6(9)2-4/h1-3H,9H2;
    KQOIBXZRCYFZSO-UHFFFAOYSA-N    		 c1c(cc(cc1F)F)N; Nc1cc(F)cc(F)c1; Fc1cc(
    N)cc(F)c1    		 3,5-DIFLUOROANILINE
    6477 5AO
    CHEMBL3262562
    ZINC000000106648    		 5 C9 H8 N2 O InChI=1S/C9H8N2O/c10-8-3-
    1-2-7(4-8)9-5-11-6-12-9/h
    1-6H,10H2;
    AIELNJDAOGTASK-UHFFFAOYSA-N    		 Nc1cccc(c1)c2ocnc2; n1cc(oc1)c2cc(ccc2)N
    ; c1cc(cc(c1)N)c2cnco2    		 3-(1,3-oxazol-5-yl)aniline
    6478 5AP
    CHEMBL34062
    DB02004
    ZINC000003817007    		 2 C19 H18 Cl2 N4 O2 InChI=1S/C19H18Cl2N4O2/c1
    -26-12-5-10(6-13(8-12)27-
    2)19-24-17(15(9-22)18(23)
    25-19)14-4-3-11(20)7-16(1
    4)21/h3-8H,9,22H2,1-2H3,(
    H2,23,24,25);
    RCJFINNFYUNFGH-UHFFFAOYSA-N    		 COc1cc(cc(c1)OC)c2nc(c(c(n2)N)CN)c3ccc(c
    c3Cl)Cl; COc1cc(OC)cc(c1)c2nc(N)c(CN)c(n
    2)c3ccc(Cl)cc3Cl; Clc3ccc(c1nc(nc(c1CN)N
    )c2cc(OC)cc(OC)c2)c(Cl)c3    		 5-(AMINOMETHYL)-6-(2,4-DICHLOROPHENYL)-2-(3,5-DIMETHOXYPHENYL)PYRIMIDIN-4-AMINE
    6479 5AQ
    CHEMBL3884345
    ZINC000584904973    		 7 C20 H24 N6 O5 S InChI=1S/C20H24N6O5S/c21-
    17-14-18(24-10-23-17)26(1
    9-16(30)15(29)12(8-27)31-
    19)20(25-14)32-9-13(28)22
    -7-6-11-4-2-1-3-5-11/h1-5
    ,10,12,15-16,19,27,29-30H
    ,6-9H2,(H,22,28)(H2,21,23
    ,24)/t12-,15-,16-,19-/m1/
    s1;
    WAETXEWYOOCYCX-BGIGGGFGSA-N    		 Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H
    ]3O)c(SCC(=O)NCCc4ccccc4)nc12; Nc1ncnc2n
    ([CH]3O[CH](CO)[CH](O)[CH]3O)c(SCC(=O)NC
    Cc4ccccc4)nc12; c4nc3n(C1C(C(C(O1)CO)O)O
    )c(SCC(NCCc2ccccc2)=O)nc3c(n4)N; c1ccc(c
    c1)CCNC(=O)CSc2nc3c(ncnc3n2C4C(C(C(O4)CO
    )O)O)N; c1ccc(cc1)CCNC(=O)CSc2nc3c(ncnc3
    n2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N    		 8-({2-oxo-2-[(2-phenylethyl)amino]ethyl}sulfanyl)adenosine
    6480 5AR
    ZINC000263620253    		 0 C10 H18 N4 O3 InChI=1S/C10H18N4O3/c11-6
    -2-1-3-8-13-14-9(17-8)5-4
    -7(12)10(15)16/h7H,1-6,11
    -12H2,(H,15,16)/t7-/m0/s1;
    AXSUQOHGXNNCKE-ZETCQYMHSA-N    		 C(CCN)Cc1nnc(o1)CC[C@@H](C(=O)O)N; NCCCC
    c1oc(CC[CH](N)C(O)=O)nn1; C(CCN)Cc1nnc(o
    1)CCC(C(=O)O)N; O=C(C(N)CCc1nnc(o1)CCCCN
    )O; NCCCCc1oc(CC[C@H](N)C(O)=O)nn1    		 (2S)-2-amino-4-[5-(4-aminobutyl)-1,3,4-oxadiazol-2-yl]butanoic acid
    6481 5AS
    DB02162
    ZINC000016051419    		 1 C12 H18 N6 O6 S InChI=1S/C12H18N6O6S/c1-2
    -17-25(21,22)23-3-6-8(19)
    9(20)12(24-6)18-5-16-7-10
    (13)14-4-15-11(7)18/h4-6,
    8-9,12,17,19-20H,2-3H2,1H
    3,(H2,13,14,15)/t6-,8-,9-
    ,12-/m1/s1;
    ONCSLXAPOGUODU-WOUKDFQISA-N    		 CCNS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)
    O)O; CCN[S](=O)(=O)OC[CH]1O[CH]([CH](O)[
    CH]1O)n2cnc3c(N)ncnc23; CCN[S](=O)(=O)OC
    [C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)
    ncnc23; CCNS(=O)(=O)OC[C@@H]1[C@H]([C@H]
    (C(O1)n2cnc3c2ncnc3N)O)O; O=S(=O)(OCC3OC
    (n2cnc1c(ncnc12)N)C(O)C3O)NCC    		 5'-O-(N-ETHYL-SULFAMOYL)ADENOSINE
    6482 5AT
    CHEMBL319447
    ZINC000005765073    		 0 C10 H15 N3 O4 InChI=1S/C10H15N3O4/c1-5-
    4-13(10(16)12-9(5)15)8-2-
    6(14)7(3-11)17-8/h4,6-8,1
    4H,2-3,11H2,1H3,(H,12,15,
    16)/t6-,7+,8+/m0/s1;
    PYWLBQPICCQJFF-XLPZGREQSA-N    		 CC1=CN([CH]2C[CH](O)[CH](CN)O2)C(=O)NC1=
    O; O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CN; CC1
    =CN(C(=O)NC1=O)C2CC(C(O2)CN)O; CC1=CN(C(
    =O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CN)O; CC
    1=CN([C@H]2C[C@H](O)[C@@H](CN)O2)C(=O)NC
    1=O    		 5'-AMINO-5'-DEOXYTHYMIDINE
    6483 5AU 5 C26 H37 As N6 O12 S2 InChI=1S/C26H37AsN6O12S2/
    c28-15(25(42)43)6-8-19(34
    )32-17(23(40)30-10-21(36)
    37)12-46-27(14-4-2-1-3-5-
    14)47-13-18(24(41)31-11-2
    2(38)39)33-20(35)9-7-16(2
    9)26(44)45/h1-5,15-18H,6-
    13,28-29H2,(H,30,40)(H,31
    ,41)(H,32,34)(H,33,35)(H,
    36,37)(H,38,39)(H,42,43)(
    H,44,45)/t15-,16-,17-,18-
    /m0/s1;
    PIQQHKNUDQAGPN-XSLAGTTESA-N    		 c1ccc(cc1)[As](SCC(C(=O)NCC(=O)O)NC(=O)C
    CC(C(=O)O)N)SCC(C(=O)NCC(=O)O)NC(=O)CCC(
    C(=O)O)N; c1ccc(cc1)[As](SC[C@@H](C(=O)N
    CC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)SC[C@@H]
    (C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N;
    N[C@@H](CCC(=O)N[C@@H](CS[As@@](SC[C@H](
    NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c1c
    cccc1)C(=O)NCC(O)=O)C(O)=O; NC(CCC(NC(CS
    [As](SCC(NC(=O)CCC(C(O)=O)N)C(=O)NCC(O)=
    O)c1ccccc1)C(NCC(O)=O)=O)=O)C(O)=O; N[CH
    ](CCC(=O)N[CH](CS[As](SC[CH](NC(=O)CC[CH
    ](N)C(O)=O)C(=O)NCC(O)=O)c1ccccc1)C(=O)N
    CC(O)=O)C(O)=O    		 Di-glutathione-PhenylArsine
    6484 5AV
    CHEMBL3747347
    ZINC000263620440    		 2 C12 H12 Cl N5 S InChI=1S/C12H12ClN5S/c1-7
    -9(19-8(2)16-7)6-14-12-5-
    10(13)17-11-3-4-15-18(11)
    12/h3-5,14H,6H2,1-2H3;
    FTTQXQQDHKGVJR-UHFFFAOYSA-N    		 c1(cc(nc2n1ncc2)Cl)NCc3c(nc(C)s3)C; Cc1c
    (sc(n1)C)CNc2cc(nc3n2ncc3)Cl; Cc1sc(CNc2
    cc(Cl)nc3ccnn23)c(C)n1    		 5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
    6485 5AW
    ZINC000098208511    		 2 C25 H40 N6 O4 S2 InChI=1S/C25H40N6O4S2/c1-
    15(2)21(30-24(33)31(7)11-
    19-13-36-23(29-19)16(3)4)
    22(32)27-17(5)8-9-18(6)28
    -25(34)35-12-20-10-26-14-
    37-20/h10,13-18,21H,8-9,1
    1-12H2,1-7H3,(H,27,32)(H,
    28,34)(H,30,33)/t17-,18-,
    21+/m0/s1;
    TYLOVNGZCFIJOG-BBTUJRGHSA-N    		 C[C@@H](CC[C@H](C)NC(=O)OCc1cncs1)NC(=O)
    [C@@H](C(C)C)NC(=O)N(C)Cc2csc(n2)C(C)C;
    CC(C)c1nc(cs1)CN(C)C(=O)NC(C(C)C)C(=O)NC
    (C)CCC(C)NC(=O)OCc2cncs2; C[CH](CC[CH](C
    )NC(=O)[CH](NC(=O)N(C)Cc1csc(n1)C(C)C)C(
    C)C)NC(=O)OCc2scnc2; C[C@@H](CC[C@H](C)N
    C(=O)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C
    )C)NC(=O)OCc2scnc2; O=C(OCc1scnc1)NC(C)C
    CC(NC(=O)C(NC(=O)N(Cc2nc(sc2)C(C)C)C)C(C
    )C)C    		 N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-D-valinamide
    6486 5AX 0 C8 H15 N O5 InChI=1S/C8H15NO5/c1-4(11
    )9-5-3-14-6(2-10)8(13)7(5
    )12/h5-8,10,12-13H,2-3H2,
    1H3,(H,9,11)/t5-,6+,7+,8+
    /m0/s1;
    VCYYRDKGHLOTQU-LXGUWJNJSA-N    		 CC(=O)N[CH]1CO[CH](CO)[CH](O)[CH]1O; CC(
    =O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O;
    CC(=O)NC1COC(C(C1O)O)CO; O=C(NC1C(O)C(O)
    C(OC1)CO)C; CC(=O)N[C@H]1CO[C@@H]([C@H](
    [C@@H]1O)O)CO    		 2-(ACETYLAMINO)-1,5-ANHYDRO-2-DEOXY-D-GLUCITOL
    6487 5AY
    CHEMBL3695713
    ZINC000217126098    		 2 C20 H21 N7 O InChI=1S/C20H21N7O/c1-26-
    12-14(11-24-26)10-22-19-9
    -20(25-18-5-7-23-27(18)19
    )28-13-15-8-16(15)17-4-2-
    3-6-21-17/h2-7,9,11-12,15
    -16,22H,8,10,13H2,1H3/t15
    -,16+/m1/s1;
    YLPZTDCVMOWRPZ-CVEARBPZSA-N    		 Cn1cc(CNc2cc(OC[CH]3C[CH]3c4ccccn4)nc5cc
    nn25)cn1; Cn1cc(cn1)CNc2cc(nc3n2ncc3)OC[
    C@H]4C[C@@H]4c5ccccn5; c1c(nc3n(c1NCc2cn
    n(c2)C)ncc3)OCC4C(C4)c5ccccn5; Cn1cc(cn1
    )CNc2cc(nc3n2ncc3)OCC4CC4c5ccccn5; Cn1cc
    (CNc2cc(OC[C@H]3C[C@@H]3c4ccccn4)nc5ccnn
    25)cn1    		 N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-{[(1S,2S)-2-(pyridin-2-yl)cyclopropyl]methoxy}pyrazolo[1,5-a]pyrimidin-7-amine
    6488 5AZ
    CHEMBL1230389
    ZINC000012358729    		 4 C3 H4 N4 O InChI=1S/C3H4N4O/c4-2-5-1
    -6-3(8)7-2/h1H,(H3,4,5,6,
    7,8);
    MFEFTTYGMZOIKO-UHFFFAOYSA-N    		 NC1=NC=NC(=O)N1; C1=NC(=O)NC(=N1)N 6-amino-1,3,5-triazin-2(1H)-one;
    5-Azacytosine
    6489 5B0
    CHEMBL3427370    		 2 C9 H14 N O5 P InChI=1S/C9H14NO5P/c1-6-9
    (12)8(5-11)7(4-10-6)2-3-1
    6(13,14)15/h4,11-12H,2-3,
    5H2,1H3,(H2,13,14,15);
    JWJVWJVYBWLXDN-UHFFFAOYSA-N    		 Cc1c(c(c(cn1)CCP(=O)(O)O)CO)O; Cc1ncc(CC
    [P](O)(O)=O)c(CO)c1O; O=P(O)(O)CCc1cnc(c
    (O)c1CO)C    		 {2-[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]ethyl}phosphonic acid
    6490 5B1
    CHEMBL465091
    ZINC000000332240    		 1 C7 H6 Br N3 InChI=1S/C7H6BrN3/c8-4-1-
    2-6-5(3-4)7(9)11-10-6/h1-
    3H,(H3,9,10,11);
    OMPYFDJVSAMSMA-UHFFFAOYSA-N    		 c1cc2c(cc1Br)c(n[nH]2)N; Brc1cc2c(cc1)nn
    c2N; Nc1n[nH]c2ccc(Br)cc12    		 5-bromo-1H-indazol-3-amine
    6491 5B2
    CHEMBL500779
    DB07161
    ZINC000039187975    		 1 C13 H11 N3 InChI=1S/C13H11N3/c14-13-
    11-8-10(6-7-12(11)15-16-1
    3)9-4-2-1-3-5-9/h1-8H,(H3
    ,14,15,16);
    ZCUSNQPYUNLATP-UHFFFAOYSA-N    		 Nc1n[nH]c2ccc(cc12)c3ccccc3; c1ccc(cc1)c
    2ccc3c(c2)c(n[nH]3)N; n2c(c1cc(ccc1n2)c3
    ccccc3)N    		 5-phenyl-1H-indazol-3-amine
    6492 5B3
    CHEMBL480411
    DB07162
    ZINC000039187976    		 1 C17 H20 N4 O2 S InChI=1S/C17H20N4O2S/c1-1
    7(2,3)21-24(22,23)13-7-4-
    11(5-8-13)12-6-9-15-14(10
    -12)16(18)20-19-15/h4-10,
    21H,1-3H3,(H3,18,19,20);
    KFJCXIOVAGJCKB-UHFFFAOYSA-N    		 CC(C)(C)NS(=O)(=O)c1ccc(cc1)c2ccc3c(c2)c
    (n[nH]3)N; CC(C)(C)N[S](=O)(=O)c1ccc(cc1
    )c2ccc3[nH]nc(N)c3c2; O=S(=O)(NC(C)(C)C)
    c3ccc(c1cc2c(cc1)nnc2N)cc3    		 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide
    6493 5B4
    ZINC000068206347    		 2 C26 H20 F3 N5 O3 InChI=1S/C26H20F3N5O3/c1-
    34-14-15(13-31-34)21-10-1
    8(6-9-30-21)37-23-12-19(2
    8)22(11-20(23)29)33-25(36
    )26(7-8-26)24(35)32-17-4-
    2-16(27)3-5-17/h2-6,9-14H
    ,7-8H2,1H3,(H,32,35)(H,33
    ,36);
    YLLMKENFMVEIDG-UHFFFAOYSA-N    		 c3(c(Oc2cc(c1cn(C)nc1)ncc2)cc(c(c3)NC(C5
    (C(Nc4ccc(F)cc4)=O)CC5)=O)F)F; Cn1cc(cn1
    )c2cc(Oc3cc(F)c(NC(=O)C4(CC4)C(=O)Nc5ccc
    (F)cc5)cc3F)ccn2; Cn1cc(cn1)c2cc(ccn2)Oc
    3cc(c(cc3F)NC(=O)C4(CC4)C(=O)Nc5ccc(cc5)
    F)F    		 N-(2,5-difluoro-4-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxam ide;
    ALTIRATINIB ANALOG DP-4157
    6494 5B5
    ZINC000143721616    		 2 C31 H45 N3 O8 S InChI=1S/C31H45N3O8S/c1-5
    -32-26-20-41-30-29(26)28(
    15-16-40-30)42-31(36)33-2
    5(17-22-9-7-6-8-10-22)27(
    35)19-34(18-21(2)3)43(37,
    38)24-13-11-23(39-4)12-14
    -24/h6-14,21,25-30,32,35H
    ,5,15-20H2,1-4H3,(H,33,36
    )/t25-,26-,27+,28-,29-,30
    -/m0/s1;
    FXVKEZICEPPSOS-BSEVETGLSA-N    		 CCN[CH]1CO[CH]2OCC[CH](OC(=O)N[CH](Cc3cc
    ccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(O
    C)cc4)[CH]12; c4(ccc(S(=O)(N(CC(O)C(NC(O
    C1CCOC2OCC(C12)NCC)=O)Cc3ccccc3)CC(C)C)=
    O)cc4)OC; CCN[C@H]1CO[C@@H]2OCC[C@H](OC(
    =O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[
    S](=O)(=O)c4ccc(OC)cc4)[C@H]12; CCN[C@H]
    1CO[C@H]2[C@@H]1[C@H](CCO2)OC(=O)N[C@@H]
    (Cc3ccccc3)[C@@H](CN(CC(C)C)S(=O)(=O)c4c
    cc(cc4)OC)O; CCNC1COC2C1C(CCO2)OC(=O)NC(
    Cc3ccccc3)C(CN(CC(C)C)S(=O)(=O)c4ccc(cc4
    )OC)O    		 (3R,3aS,4S,7aS)-3-(ethylamino)hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
    6495 5B6
    ZINC000584904813    		 8 C19 H19 N4 O6 P InChI=1S/C19H19N4O6P/c1-1
    2-19(25)16(13(8-22-12)11-
    29-30(26,27)28)10-20-9-14
    -6-15(24)7-18(23-14)17-4-
    2-3-5-21-17/h2-9,25H,10-1
    1H2,1H3,(H,23,24)(H2,26,2
    7,28)/b20-9+;
    MXRNEZXMCIDZEM-AWQFTUOYSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C/c2cc(cc(n
    2)c3ccccn3)O)O; Cc1c(c(c(cn1)COP(=O)(O)O
    )CN=Cc2cc(cc(n2)c3ccccn3)O)O; Cc1ncc(CO[
    P](O)(O)=O)c(CN=Cc2cc(O)cc(n2)c3ccccn3)c
    1O; OP(OCc1cnc(c(c1C\N=C\c2cc(cc(n2)c3cc
    ccn3)O)O)C)(O)=O    		 [5-hydroxy-4-({(E)-[(4-hydroxy-2,2'-bipyridin-6-yl)methylidene]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
    6496 5B7
    ZINC000143722073    		 2 C30 H42 N2 O9 S InChI=1S/C30H42N2O9S/c1-2
    0(2)17-32(42(35,36)23-12-
    10-22(37-3)11-13-23)18-25
    (33)24(16-21-8-6-5-7-9-21
    )31-30(34)41-26-14-15-39-
    29-28(26)27(38-4)19-40-29
    /h5-13,20,24-29,33H,14-19
    H2,1-4H3,(H,31,34)/t24-,2
    5+,26-,27-,28+,29-/m0/s1;
    GKKGOCPWBAJGKB-XYDZEHMXSA-N    		 CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C
    @H]2CCO[C@@H]3[C@H]2[C@H](CO3)OC)O)S(=O)
    (=O)c4ccc(cc4)OC; CC(C)CN(CC(C(Cc1ccccc1
    )NC(=O)OC2CCOC3C2C(CO3)OC)O)S(=O)(=O)c4c
    cc(cc4)OC; c1(ccc(cc1)S(=O)(N(CC(O)C(NC(
    OC2CCOC3OCC(C23)OC)=O)Cc4ccccc4)CC(C)C)=
    O)OC; CO[CH]1CO[CH]2OCC[CH](OC(=O)N[CH](
    Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4
    ccc(OC)cc4)[CH]12; CO[C@H]1CO[C@@H]2OCC[
    C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(
    CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[C@H]12    		 (3R,3aR,4S,7aS)-3-methoxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
    6497 5B8
    CHEMBL3623623
    ZINC000263620997    		 1 C39 H56 N2 O8 InChI=1S/C39H56N2O8/c1-28
    (42)37(30-10-5-4-6-11-30)
    38(43)41-19-8-7-14-33(41)
    39(44)49-34(17-15-29-16-1
    8-35(45-2)36(26-29)46-3)3
    1-12-9-13-32(27-31)48-25-
    22-40-20-23-47-24-21-40/h
    9,12-13,16,18,26-28,30,33
    -34,37,42H,4-8,10-11,14-1
    5,17,19-25H2,1-3H3/t28-,3
    3+,34-,37-/m1/s1;
    RUPZPRKPEAFHDB-JEPHQYQUSA-N    		 COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O
    )[C@H]([C@@H](C)O)C3CCCCC3)c4cccc(OCCN5C
    COCC5)c4)cc1OC; C1CCCCC1C(C(N2C(CCCC2)C(
    =O)OC(CCc3cc(c(cc3)OC)OC)c4cc(ccc4)OCCN5
    CCOCC5)=O)C(C)O; COc1ccc(CC[CH](OC(=O)[C
    H]2CCCCN2C(=O)[CH]([CH](C)O)C3CCCCC3)c4c
    ccc(OCCN5CCOCC5)c4)cc1OC; C[C@H]([C@H](C
    1CCCCC1)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc
    3ccc(c(c3)OC)OC)c4cccc(c4)OCCN5CCOCC5)O;
    CC(C(C1CCCCC1)C(=O)N2CCCCC2C(=O)OC(CCc3
    ccc(c(c3)OC)OC)c4cccc(c4)OCCN5CCOCC5)O    		 (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate
    6498 5B9
    ZINC000011948034    		 1 C18 H14 O3 InChI=1S/C18H14O3/c19-18(
    20)16-10-3-4-11-17(16)21-
    12-14-8-5-7-13-6-1-2-9-15
    (13)14/h1-11H,12H2,(H,19,
    20);
    MDMYMMOPBHNQFV-UHFFFAOYSA-N    		 c1ccc2c(c1)cccc2COc3ccccc3C(=O)O; OC(=O)
    c1ccccc1OCc2cccc3ccccc23; c21ccccc1cccc2
    COc3ccccc3C(O)=O    		 2-(naphthalen-1-ylmethoxy)benzoic acid
    6499 5BA
    CHEMBL2414314
    ZINC000095921232    		 1 C23 H31 Br N4 O3 InChI=1S/C23H31BrN4O3/c1-
    5-12-31-19-7-6-16(18(29)1
    4-28-10-8-27(4)9-11-28)13
    -17(19)22-25-21(15(2)3)20
    (24)23(30)26-22/h6-7,13,1
    5H,5,8-12,14H2,1-4H3,(H,2
    5,26,30);
    WTKMCYZVMOTXKM-UHFFFAOYSA-N    		 CCCOc1ccc(cc1C2=NC(=C(Br)C(=O)N2)C(C)C)C
    (=O)CN3CCN(C)CC3; CCCOc1ccc(cc1C2=NC(=C(
    C(=O)N2)Br)C(C)C)C(=O)CN3CCN(CC3)C; O=C(
    c2ccc(OCCC)c(C1=NC(=C(Br)C(=O)N1)C(C)C)c
    2)CN3CCN(CC3)C    		 5-bromo-2-{5-[(4-methylpiperazin-1-yl)acetyl]-2-propoxyphenyl}-6-(propan-2-yl)pyrimidin-4(3H)-one
    6500 5BB
    CHEMBL2414304
    ZINC000096916011    		 1 C25 H37 Br N4 O4 S InChI=1S/C25H37BrN4O4S/c1
    -4-6-7-8-9-10-11-21-23(26
    )25(31)28-24(27-21)20-18-
    19(12-13-22(20)34-5-2)35(
    32,33)30-16-14-29(3)15-17
    -30/h12-13,18H,4-11,14-17
    H2,1-3H3,(H,27,28,31);
    RHPCTAOHQBBFKL-UHFFFAOYSA-N    		 O=S(=O)(c2cc(C1=NC(=C(Br)C(=O)N1)CCCCCCC
    C)c(OCC)cc2)N3CCN(C)CC3; CCCCCCCCC1=C(Br
    )C(=O)NC(=N1)c2cc(ccc2OCC)[S](=O)(=O)N3C
    CN(C)CC3; CCCCCCCCC1=C(C(=O)NC(=N1)c2cc(
    ccc2OCC)S(=O)(=O)N3CCN(CC3)C)Br    		 5-bromo-2-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-6-octylpyrimidin-4(3H)-one
    6501 5BC
    ZINC000066166267    		 2 C35 H33 N O5 InChI=1S/C35H33NO5/c1-2-7
    -29-22-30(35(39)27-12-10-
    26(11-13-27)25-8-4-3-5-9-
    25)14-17-33(29)41-21-6-20
    -40-31-15-16-32-28(23-31)
    18-19-36(32)24-34(37)38/h
    3-5,8-19,22-23H,2,6-7,20-
    21,24H2,1H3,(H,37,38);
    KDJDNXXKJABUHE-UHFFFAOYSA-N    		 CCCc1cc(ccc1OCCCOc2ccc3n(CC(O)=O)ccc3c2)
    C(=O)c4ccc(cc4)c5ccccc5; O=C(c2ccc(c1ccc
    cc1)cc2)c5ccc(OCCCOc3cc4c(cc3)n(cc4)CC(=
    O)O)c(c5)CCC; CCCc1cc(ccc1OCCCOc2ccc3c(c
    2)ccn3CC(=O)O)C(=O)c4ccc(cc4)c5ccccc5    		 (5-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propoxy}-1H-indol-1-yl)acetic acid
    6502 5BD
    CHEMBL494283
    ZINC000040954879    		 0 C22 H24 N4 O4 InChI=1S/C22H24N4O4/c1-25
    (2)11-19(27)23-13-5-7-15-
    17(9-13)22(30)18-10-14(6-
    8-16(18)21(15)29)24-20(28
    )12-26(3)4/h5-10H,11-12H2
    ,1-4H3,(H,23,27)(H,24,28);
    BQUQDCVNESTXAU-UHFFFAOYSA-N    		 O=C(Nc3ccc2C(=O)c1c(cc(cc1)NC(=O)CN(C)C)
    C(=O)c2c3)CN(C)C; CN(C)CC(=O)Nc1ccc2C(=O
    )c3ccc(NC(=O)CN(C)C)cc3C(=O)c2c1; CN(C)C
    C(=O)Nc1ccc2c(c1)C(=O)c3cc(ccc3C2=O)NC(=
    O)CN(C)C    		 N,N'-(9,10-dioxo-9,10-dihydroanthracene-2,7-diyl)bis[2-(dimethylamino)acetamide]
    6503 5BE
    ZINC000066166269    		 1 C21 H28 N6 O InChI=1S/C21H28N6O/c1-12(
    2)14-5-6-16-17(11-14)24-2
    0(23-16)19-18(13(3)25-26-
    19)21(28)22-15-7-9-27(4)1
    0-8-15/h5-6,11-12,15H,7-1
    0H2,1-4H3,(H,22,28)(H,23,
    24)(H,25,26);
    PFGGMNGDLVJXNC-UHFFFAOYSA-N    		 Cc1c(c([nH]n1)c2[nH]c3ccc(cc3n2)C(C)C)C(
    =O)NC4CCN(CC4)C; O=C(c3c(c2nc1cc(ccc1n2)
    C(C)C)nnc3C)NC4CCN(C)CC4; CC(C)c1ccc2[nH
    ]c(nc2c1)c3[nH]nc(C)c3C(=O)NC4CCN(C)CC4    		 3-methyl-5-[5-(1-methylethyl)-1H-benzimidazol-2-yl]-N-(1-methylpiperidin-4-yl)-1H-pyrazole-4-carboxamide
    6504 5BF
    ZINC000098208512    		 6 C36 H37 N3 O6 InChI=1S/C36H37N3O6/c40-2
    4-28(22-26-6-2-1-3-7-26)3
    7-36(43)33-23-27-10-15-30
    (16-11-27)45-21-5-4-20-44
    -29-13-8-25(9-14-29)12-19
    -34(41)31-17-18-32(38-31)
    35(42)39-33/h1-3,6-11,13-
    18,24,28,33,38H,4-5,12,19
    -23H2,(H,37,43)(H,39,42)/
    t28-,33-/m0/s1;
    AGFHTNIIYCVXSL-UVMMSNCQSA-N    		 O=CC(NC(=O)C3NC(=O)c1ccc(n1)C(=O)CCc4ccc
    (OCCCCOc2ccc(cc2)C3)cc4)Cc5ccccc5; O=C[C
    @H](Cc1ccccc1)NC(=O)[C@@H]2Cc3ccc(OCCCCO
    c4ccc(CCC(=O)c5[nH]c(cc5)C(=O)N2)cc4)cc3
    ; c1ccc(cc1)CC(C=O)NC(=O)C2Cc3ccc(cc3)OC
    CCCOc4ccc(cc4)CCC(=O)c5ccc([nH]5)C(=O)N2
    ; c1ccc(cc1)C[C@@H](C=O)NC(=O)[C@@H]2Cc3
    ccc(cc3)OCCCCOc4ccc(cc4)CCC(=O)c5ccc([nH
    ]5)C(=O)N2; O=C[CH](Cc1ccccc1)NC(=O)[CH]
    2Cc3ccc(OCCCCOc4ccc(CCC(=O)c5[nH]c(cc5)C
    (=O)N2)cc4)cc3    		 (11S)-4,9-dioxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-17,22-dioxa-10,30-diazatetracyclo[21.2.2.2~13,16~.1~5,8~]triaconta-1(25),5,7,13,15,23,26,28-octaene-11-carboxamide
    6505 5BG
    CHEMBL3792975
    ZINC000584904783    		 1 C42 H54 N2 O10 InChI=1S/C42H54N2O10/c1-4
    9-34-20-18-27(22-35(34)50
    -2)17-19-32(29-14-11-15-3
    1(23-29)54-26-38(45)46)43
    -41(47)33-16-9-10-21-44(3
    3)42(48)39(28-12-7-6-8-13
    -28)30-24-36(51-3)40(53-5
    )37(25-30)52-4/h11,14-15,
    18,20,22-25,28,32-33,39H,
    6-10,12-13,16-17,19,21,26
    H2,1-5H3,(H,43,47)(H,45,4
    6)/t32-,33+,39+/m1/s1;
    HVSNNDISDMAIJE-XEAFTEEUSA-N    		 COc1ccc(CC[CH](NC(=O)[CH]2CCCCN2C(=O)[CH
    ](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)c5cccc(O
    CC(O)=O)c5)cc1OC; COc1ccc(CC[C@@H](NC(=O
    )[C@@H]2CCCCN2C(=O)[C@@H](C3CCCCC3)c4cc(
    OC)c(OC)c(OC)c4)c5cccc(OCC(O)=O)c5)cc1OC
    ; COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)N
    C(=O)C3CCCCN3C(=O)C(c4cc(c(c(c4)OC)OC)OC
    )C5CCCCC5; COc1ccc(cc1OC)CC[C@H](c2cccc(
    c2)OCC(=O)O)NC(=O)[C@@H]3CCCCN3C(=O)[C@H
    ](c4cc(c(c(c4)OC)OC)OC)C5CCCCC5; COc1c(O
    C)c(OC)cc(c1)C(C2CCCCC2)C(N3CCCCC3C(=O)N
    C(CCc4ccc(OC)c(c4)OC)c5cccc(c5)OCC(=O)O)
    =O    		 {3-[(1R)-1-[({(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)amino]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid
    6506 5BH
    CHEMBL3793603
    ZINC000584904770    		 1 C29 H43 N3 O6 InChI=1S/C29H43N3O6/c1-36
    -22-17-20(18-23(37-2)25(2
    2)38-3)24(19-11-5-4-6-12-
    19)27(34)32-16-10-7-13-21
    (32)26(33)31-29(28(30)35)
    14-8-9-15-29/h17-19,21,24
    H,4-16H2,1-3H3,(H2,30,35)
    (H,31,33)/t21-,24-/m0/s1;
    CLJLSNLSXOZRQP-URXFXBBRSA-N    		 COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3C
    CCC[CH]3C(=O)NC4(CCCC4)C(N)=O; COc1cc(cc
    (OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]
    3C(=O)NC4(CCCC4)C(N)=O; COc1cc(cc(c1OC)O
    C)C(C2CCCCC2)C(=O)N3CCCCC3C(=O)NC4(CCCC4
    )C(=O)N; COc1cc(cc(c1OC)OC)[C@H](C2CCCCC
    2)C(=O)N3CCCC[C@H]3C(=O)NC4(CCCC4)C(=O)N
    ; C1CCCC1(C(=O)N)NC(=O)C2CCCCN2C(=O)C(c3
    cc(c(c(c3)OC)OC)OC)C4CCCCC4    		 (2S)-N-(1-carbamoylcyclopentyl)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
    6507 5BI
    CHEMBL5193025    		 1 C23 H22 F3 N O10 InChI=1S/C23H22F3NO10/c1-
    11-3-5-12(6-4-11)20(30)36
    -18-17(29)16(10-28)35-22(
    34-2)19(18)37-21(31)14-8-
    7-13(23(24,25)26)9-15(14)
    27(32)33/h3-9,16-19,22,28
    -29H,10H2,1-2H3/t16-,17+,
    18+,19+,22-/m1/s1;
    VLBBOLJDXZIPOG-NOYKIMNZSA-N    		 Cc1ccc(cc1)C(=O)OC2C(C(OC(C2OC(=O)c3ccc(
    cc3[N+](=O)[O-])C(F)(F)F)OC)CO)O; CO[C@@
    H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C
    )cc2)[C@@H]1OC(=O)c3ccc(cc3[N+]([O-])=O)
    C(F)(F)F; Cc1ccc(cc1)C(=O)O[C@H]2[C@H]([
    C@H](O[C@H]([C@H]2OC(=O)c3ccc(cc3[N+](=O
    )[O-])C(F)(F)F)OC)CO)O; COC1OC(CO)C(O)C(
    OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(cc1[N+](
    [O-])=O)C(F)(F)F; CO[CH]1O[CH](CO)[CH](O
    )[CH](OC(=O)c2ccc(C)cc2)[CH]1OC(=O)c3ccc
    (cc3[N+]([O-])=O)C(F)(F)F    		 methyl 3-O-(4-methylbenzoyl)-2-O-[2-nitro-4-(trifluoromethyl)benzoyl]-beta-D-talopyranoside
    6508 5BJ
    ZINC000263620956    		 1 C19 H13 N O2 InChI=1S/C19H13NO2/c21-19
    (22)18-11-16-15(9-4-10-17
    (16)20-18)14-8-3-6-12-5-1
    -2-7-13(12)14/h1-11,20H,(
    H,21,22);
    QVAVQSOUZBBMKK-UHFFFAOYSA-N    		 c14c(cccc1c3cccc2ccccc23)nc(C(O)=O)c4; c
    1ccc2c(c1)cccc2c3cccc4c3cc([nH]4)C(=O)O;
    OC(=O)c1[nH]c2cccc(c2c1)c3cccc4ccccc34    		 4-(naphthalen-1-yl)-1H-indole-2-carboxylic acid
    6509 5BK
    ZINC000263620916    		 1 C17 H12 N2 O2 InChI=1S/C17H12N2O2/c20-1
    7(21)16-9-13-11(4-2-6-15(
    13)19-16)10-3-1-5-14-12(1
    0)7-8-18-14/h1-9,18-19H,(
    H,20,21);
    PXFRZQUQSWYJFD-UHFFFAOYSA-N    		 c1cc4c(c(c1)c3c2ccnc2ccc3)cc(n4)C(O)=O;
    OC(=O)c1[nH]c2cccc(c3cccc4[nH]ccc34)c2c1
    ; c1cc(c2cc[nH]c2c1)c3cccc4c3cc([nH]4)C(
    =O)O    		 1H,1'H-4,4'-biindole-2-carboxylic acid
    6510 5BL
    ZINC000118076933    		 1 C24 H16 N2 O2 InChI=1S/C24H16N2O2/c27-2
    4(28)22-11-10-16-13-17(21
    -9-4-12-25-21)14-20(23(16
    )26-22)19-8-3-6-15-5-1-2-
    7-18(15)19/h1-14,25H,(H,2
    7,28);
    RSHSGQQZDAKAOC-UHFFFAOYSA-N    		 c1ccc2c(c1)cccc2c3cc(cc4c3nc(cc4)C(=O)O)
    c5ccc[nH]5; c1cc(nc1)c2cc(c3c(c2)ccc(n3)
    C(=O)O)c5cccc4c5cccc4; OC(=O)c1ccc2cc(cc
    (c3cccc4ccccc34)c2n1)c5[nH]ccc5    		 8-(naphthalen-1-yl)-6-(1H-pyrrol-2-yl)quinoline-2-carboxylic acid
    6511 5BM
    CHEMBL34704
    DB17060
    ZINC000100007148    		 1 C18 H16 N6 S2 InChI=1S/C18H16N6S2/c19-9
    -11(17(23)25-15-7-3-1-5-1
    3(15)21)12(10-20)18(24)26
    -16-8-4-2-6-14(16)22/h1-8
    H,21-24H2/b17-11+,18-12+;
    DVEXZJFMOKTQEZ-JYFOCSDGSA-N    		 c1ccc(c(c1)N)SC(=C(C#N)C(=C(N)Sc2ccccc2N
    )C#N)N; NC(Sc1ccccc1N)=C(C#N)C(C#N)=C(N)
    Sc2ccccc2N; N#C\C(=C(/Sc1ccccc1N)N)C(/C#
    N)=C(/Sc2ccccc2N)N; N\C(Sc1ccccc1N)=C(C#
    N)/C(C#N)=C(\N)Sc2ccccc2N; c1ccc(c(c1)N)
    S/C(=C(\C#N)/C(=C(N)Sc2ccccc2N)C#N)/N    		 (2Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile
    6512 5BN
    CHEMBL82767
    DB07163
    ZINC000001553167    		 1 C17 H15 F N4 O InChI=1S/C17H15FN4O/c18-1
    0-3-4-12-16-14(17(23)22-1
    2)9(11-2-1-6-20-11)8-13(1
    5(10)16)21-7-5-19/h1-4,6,
    8,20-21H,5,7,19H2,(H,22,2
    3);
    CQCXWWWNUFQYJS-UHFFFAOYSA-N    		 Fc1ccc2c3c1c(cc(c3C(=O)N2)c4cccn4)NCCN;
    c1cc([nH]c1)c2cc(c3c(ccc4c3c2C(=O)N4)F)N
    CCN; NCCNc1cc(c2[nH]ccc2)c3C(=O)Nc4ccc(F
    )c1c34    		 5-[(2-AMINOETHYL)AMINO]-6-FLUORO-3-(1H-PYRROL-2-YL)BENZO[CD]INDOL-2(1H)-ONE
    6513 5BO
    CHEMBL1915519
    ZINC000073166500    		 2 C20 H27 Br N4 O4 S InChI=1S/C20H27BrN4O4S/c1
    -4-12-29-17-7-6-14(30(27,
    28)25-10-8-24(3)9-11-25)1
    3-15(17)19-22-16(5-2)18(2
    1)20(26)23-19/h6-7,13H,4-
    5,8-12H2,1-3H3,(H,22,23,2
    6);
    QERPGINNBBVVSA-UHFFFAOYSA-N    		 CCCOc1ccc(cc1C2=NC(=C(Br)C(=O)N2)CC)[S](
    =O)(=O)N3CCN(C)CC3; CCCOc1ccc(cc1C2=NC(=
    C(C(=O)N2)Br)CC)S(=O)(=O)N3CCN(CC3)C; O=
    S(=O)(c2cc(C1=NC(=C(Br)C(=O)N1)CC)c(OCCC
    )cc2)N3CCN(C)CC3    		 5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
    6514 5BP
    CHEMBL525194
    DB07164
    ZINC000020149019    		 2 C13 H12 N6 InChI=1S/C13H12N6/c1-2-12
    -10(8-16-19(12)15-6-1)11-
    5-7-14-13(18-11)17-9-3-4-
    9/h1-2,5-9H,3-4H2,(H,14,1
    7,18);
    CAGHIASAHLPQMS-UHFFFAOYSA-N    		 c1cc2c(cnn2nc1)c3ccnc(n3)NC4CC4; n1cc(c2
    cccnn12)c3nc(ncc3)NC4CC4; C1CC1Nc2nccc(n
    2)c3cnn4ncccc34    		 N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
    6515 5BQ
    CHEMBL2252422
    ZINC000100004255    		 2 C14 H13 Cl O5 S InChI=1S/C14H13ClO5S/c1-2
    1(19,20)8-5-6-9(10(15)7-8
    )14(18)13-11(16)3-2-4-12(
    13)17/h5-7,13H,2-4H2,1H3;
    PQTBTIFWAXVEPB-UHFFFAOYSA-N    		 O=C1C(C(CCC1)=O)C(=O)c2ccc(cc2Cl)S(=O)(C
    )=O; C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)C2C(
    =O)CCCC2=O; CS(=O)(=O)c1ccc(c(c1)Cl)C(=O
    )C2C(=O)CCCC2=O    		 2-[2-chloro-4-(methylsulfonyl)benzoyl]cyclohexane-1,3-dione;
    Sulcotrione
    6516 5BR
    CHEMBL155850
    ZINC000001586300    		 0 C5 H11 Br InChI=1S/C5H11Br/c1-2-3-4
    -5-6/h2-5H2,1H3;
    YZWKKMVJZFACSU-UHFFFAOYSA-N    		 CCCCCBr; BrCCCCC 1-BROMOPENTANE
    6517 5BS
    CHEMBL4554938
    ZINC000498035595    		 7 C17 H16 N6 O3 S2 InChI=1S/C17H16N6O3S2/c1-
    22-12-7-8-27-14(12)16(24)
    23(2)13-9-19-17(21-15(13)
    22)20-10-3-5-11(6-4-10)28
    (18,25)26/h3-9H,1-2H3,(H2
    ,18,25,26)(H,19,20,21);
    YRDHKIFCGOZTGD-UHFFFAOYSA-N    		 CN1C(=O)c2sccc2N(C)c3nc(Nc4ccc(cc4)[S](N
    )(=O)=O)ncc13; c14c(cnc(n1)Nc2ccc(S(=O)(
    =O)N)cc2)N(C)C(=O)c3sccc3N4C; CN1c2ccsc2
    C(=O)N(c3c1nc(nc3)Nc4ccc(cc4)S(=O)(=O)N)
    C    		 4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide
    6518 5BT
    CHEMBL386413
    ZINC000017322984    		 2 C9 H12 Br N3 O4 InChI=1S/C9H12BrN3O4/c10-
    4-2-13(9(16)12-8(4)11)7-1
    -5(15)6(3-14)17-7/h2,5-7,
    14-15H,1,3H2,(H2,11,12,16
    )/t5-,6+,7+/m0/s1;
    KISUPFXQEHWGAR-RRKCRQDMSA-N    		 BrC=1C(=NC(=O)N(C=1)C2OC(C(O)C2)CO)N; C1
    C(C(OC1N2C=C(C(=NC2=O)N)Br)CO)O; C1[C@@H
    ]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)Br)CO)O;
    NC1=NC(=O)N(C=C1Br)[CH]2C[CH](O)[CH](CO
    )O2; NC1=NC(=O)N(C=C1Br)[C@H]2C[C@H](O)[
    C@@H](CO)O2    		 5-bromo-2'-deoxycytidine;
    5-bromo-2'-doxy-D-cytidine
    6519 5BU
    CHEMBL214830
    ZINC000013518134    		 12 C9 H12 Br N2 O9 P InChI=1S/C9H12BrN2O9P/c10
    -3-1-12(9(16)11-7(3)15)8-
    6(14)5(13)4(21-8)2-20-22(
    17,18)19/h1,4-6,8,13-14H,
    2H2,(H,11,15,16)(H2,17,18
    ,19)/t4-,5-,6-,8-/m1/s1;
    IDPVUMJNEZFMNU-UAKXSSHOSA-N    		 C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O
    )O)O)Br; C1=C(C(=O)NC(=O)N1[C@H]2[C@@H](
    [C@@H]([C@H](O2)COP(=O)(O)O)O)O)Br; O[C@
    H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O
    )N2C=C(Br)C(=O)NC2=O; BrC=1C(=O)NC(=O)N(
    C=1)C2OC(C(O)C2O)COP(=O)(O)O; O[CH]1[CH]
    (O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(Br)C(=
    O)NC2=O    		 5-BROMO-URIDINE-5'-MONOPHOSPHATE
    6520 5BV
    ZINC000584904933    		 0 C12 H23 N O4 InChI=1S/C12H23NO4/c1-3-4
    -5-6-7-10(9(2)12(15)16)17
    -11(14)8-13/h9-10H,3-8,13
    H2,1-2H3,(H,15,16)/t9-,10
    -/m1/s1;
    UBRONVWKPIWEHT-NXEZZACHSA-N    		 CCCCCC[CH](OC(=O)CN)[CH](C)C(O)=O; CCCCC
    CC(C(C)C(=O)O)OC(=O)CN; CCCCCC[C@@H](OC(
    =O)CN)[C@@H](C)C(O)=O; O=C(OC(C(C)C(=O)O
    )CCCCCC)CN; CCCCCC[C@H]([C@@H](C)C(=O)O)
    OC(=O)CN    		 (2R,3R)-3-(glycyloxy)-2-methylnonanoic acid
    6521 5BW
    CHEMBL3752911
    ZINC000096032872    		 3 C19 H19 N3 O2 InChI=1S/C19H19N3O2/c23-1
    7-6-2-1-5-16(17)18(24)8-1
    0-21-12-15-11-14(21)13-22
    (15)19-7-3-4-9-20-19/h1-1
    0,14-15,23H,11-13H2/b10-8
    +/t14-,15-/m1/s1;
    INAICWLVUAKEPB-QSTFCLMHSA-N    		 Oc1ccccc1C(=O)C=CN2C[CH]3C[CH]2CN3c4cccc
    n4; Oc1ccccc1C(=O)\C=C\N2C[C@H]3C[C@@H]2
    CN3c4ccccn4; c1cccnc1N2CC3CC2CN3[C@H]=CC
    (=O)c4c(cccc4)O; c1ccc(c(c1)C(=O)/C=C/N2
    C[C@H]3C[C@@H]2CN3c4ccccn4)O; c1ccc(c(c1
    )C(=O)C=CN2CC3CC2CN3c4ccccn4)O    		 (2E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(pyridin-2-yl)-2,5-diazabicyclo[2.2.1]hept-2-yl]prop-2-en-1-one
    6522 5BX
    CHEMBL417852
    ZINC000003964188    		 4 C14 H15 N3 O2 InChI=1S/C14H15N3O2/c1-8(
    12-13(18)17-14(15-2)19-12
    )10-7-16-11-6-4-3-5-9(10)
    11/h3-8,12,16H,1-2H3,(H,1
    5,17,18)/t8-,12+/m1/s1;
    GNTVWGDQPXCYBV-PELKAZGASA-N    		 C[C@H](c1c[nH]c2c1cccc2)[C@H]3C(=O)N=C(O
    3)NC; CNC1=NC(=O)[C@@H](O1)[C@H](C)c2c[n
    H]c3ccccc23; CNC=1OC(C(N=1)=O)C(c2c3c(nc
    2)cccc3)C; CNC1=NC(=O)[CH](O1)[CH](C)c2c
    [nH]c3ccccc23; CC(c1c[nH]c2c1cccc2)C3C(=
    O)N=C(O3)NC    		 (5S)-5-[(1R)-1-(1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4(5H)-one;
    Indolemycin;
    Indolmycin
    6523 5BY
    ZINC000263620481    		 6 C28 H42 B N5 O9 InChI=1S/C28H42BN5O9/c1-2
    1(2)17-25(29(39)40)31-28(
    38)24(18-22-7-4-3-5-8-22)
    30-26(35)10-6-9-23-19-34(
    33-32-23)11-12-41-13-14-4
    2-15-16-43-20-27(36)37/h3
    -9,19,21,24-25,39-40H,10-
    18,20H2,1-2H3,(H,30,35)(H
    ,31,38)(H,36,37)/b9-6+/t2
    4-,25-/m0/s1;
    GVUUMFJCOIHUSH-QCRXNWCPSA-N    		 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)
    C/C=C/c2cn(CCOCCOCCOCC(O)=O)nn2)B(O)O; B
    ([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=
    O)C/C=C/c2cn(nn2)CCOCCOCCOCC(=O)O)(O)O;
    B(C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CC=Cc
    2cn(nn2)CCOCCOCCOCC(=O)O)(O)O; CC(C)C[CH
    ](NC(=O)[CH](Cc1ccccc1)NC(=O)CC=Cc2cn(CC
    OCCOCCOCC(O)=O)nn2)B(O)O; C(=O)(NC(Cc1cc
    ccc1)C(NC(CC(C)C)B(O)O)=O)C[C@H]=[C@H]c2
    cn(CCOCCOCCOCC(O)=O)nn2    		 {2-[2-(2-{4-[(1E)-4-{[(2S)-1-{[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-4-oxobut-1-en-1-yl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}acetic acid
    6524 5BZ
    ZINC000584904810    		 6 C20 H29 B N2 O4 InChI=1S/C20H29BN2O4/c1-4
    -5-7-12-19(24)22-17(14-16
    -10-8-6-9-11-16)20(25)23-
    18(21(26)27)13-15(2)3/h1,
    6,8-11,15,17-18,26-27H,5,
    7,12-14H2,2-3H3,(H,22,24)
    (H,23,25)/t17-,18-/m0/s1;
    MJBNWYBMEIYIHG-ROUUACIJSA-N    		 B([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(
    =O)CCCC#C)(O)O; CC(C)C[C@H](NC(=O)[C@H](
    Cc1ccccc1)NC(=O)CCCC#C)B(O)O; B(C(CC(C)C
    )NC(=O)C(Cc1ccccc1)NC(=O)CCCC#C)(O)O; CC
    (C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)CCCC
    #C)B(O)O    		 [(1~{R})-1-[[(2~{S})-2-(hex-5-ynoylamino)-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid
    6525 5C0
    CHEMBL3818070
    ZINC000584904883    		 2 C21 H22 N4 O2 InChI=1S/C21H22N4O2/c26-1
    8-4-2-1-3-15(18)19(27)9-1
    0-25-14-7-8-17(25)20-16(1
    1-14)21(23-12-22-20)24-13
    -5-6-13/h1-4,9-10,12-14,1
    7,26H,5-8,11H2,(H,22,23,2
    4)/b10-9+/t14-,17+/m0/s1;
    RQOKOKQQGKYASH-FPBOJHQQSA-N    		 Oc1ccccc1C(=O)\C=C\N2[C@H]3CC[C@@H]2c4nc
    nc(NC5CC5)c4C3; c1ccc(c(c1)C(=O)C=CN2C3C
    CC2c4c(c(ncn4)NC5CC5)C3)O; c1ccc(c(c1)C(
    =O)/C=C/N2[C@H]3CC[C@@H]2c4c(c(ncn4)NC5C
    C5)C3)O; c31c(ncnc1NC2CC2)C4CCC(C3)N4[C@
    H]=CC(=O)c5c(O)cccc5; Oc1ccccc1C(=O)C=CN
    2[CH]3CC[CH]2c4ncnc(NC5CC5)c4C3    		 (2E)-3-[(6S,9R)-4-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-6,9-epiminocyclohepta[d]pyrimidin-10-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one
    6526 5C1
    ZINC000095921372    		 1 C10 H7 Cl N2 O3 InChI=1S/C10H7ClN2O3/c11-
    7-4-2-1-3-6(7)8-5-12-10(1
    6-8)9(14)13-15/h1-5,15H,(
    H,13,14);
    OZEMICSCADZYKS-UHFFFAOYSA-N    		 ONC(=O)c1oc(cn1)c2ccccc2Cl; O=C(c1ncc(o1
    )c2c(Cl)cccc2)NO; c1ccc(c(c1)c2cnc(o2)C(
    =O)NO)Cl    		 5-(2-chlorophenyl)-N-hydroxy-1,3-oxazole-2-carboxamide
    6527 5C2 14 C18 H17 N5 O2 S InChI=1S/C18H17N5O2S/c1-1
    1(2)23-16-12(8-21-23)6-13
    (7-19-16)17(24)20-9-14-10
    -25-18(22-14)15-4-3-5-26-
    15/h3-8,10-11H,9H2,1-2H3,
    (H,20,24);
    OISFTLSEOJZOQD-UHFFFAOYSA-N    		 CC(C)n1ncc2cc(cnc12)C(=O)NCc3coc(n3)c4sc
    cc4; CC(C)n1c2c(cc(cn2)C(=O)NCc3coc(n3)c
    4cccs4)cn1; N(Cc1nc(oc1)c2cccs2)C(c4cc3c
    nn(C(C)C)c3nc4)=O    		 1-(propan-2-yl)-N-{[2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
    6528 5C3 3 C14 H20 N2 O3 S InChI=1S/C14H20N2O3S/c15-
    10-11-6-8-12(9-7-11)14(17
    )16-20(18,19)13-4-2-1-3-5
    -13/h1-5,11-12H,6-10,15H2
    ,(H,16,17)/t11-,12-;
    BCEUUNKKXUMFST-HAQNSBGRSA-N    		 c1ccc(cc1)S(=O)(=O)NC(=O)C2CCC(CC2)CN; N
    C[C@H]1CC[C@@H](CC1)C(=O)N[S](=O)(=O)c2c
    cccc2; O=S(=O)(c1ccccc1)NC(=O)C2CCC(CN)C
    C2; NC[CH]1CC[CH](CC1)C(=O)N[S](=O)(=O)c
    2ccccc2    		 4-(aminomethyl)-N-(benzenesulfonyl)cyclohexanecarboxamide
    6529 5C4
    ZINC000584904765    		 2 C27 H23 N O2 InChI=1S/C27H23NO2/c1-19(
    22-6-5-9-24(18-22)28-23-7
    -3-2-4-8-23)27(20-10-14-2
    5(29)15-11-20)21-12-16-26
    (30)17-13-21/h2-18,28-30H
    ,1H3;
    AXELJSDCRZDVCM-UHFFFAOYSA-N    		 CC(c1cccc(Nc2ccccc2)c1)=C(c3ccc(O)cc3)c4
    ccc(O)cc4; CC(=C(c1ccc(cc1)O)c2ccc(cc2)O
    )c3cccc(c3)Nc4ccccc4; Oc1ccc(cc1)/C(c2cc
    c(cc2)O)=C(/c3cc(ccc3)Nc4ccccc4)C    		 4,4'-{2-[3-(phenylamino)phenyl]prop-1-ene-1,1-diyl}diphenol
    6530 5C5
    CHEMBL3633366
    ZINC000205127264    		 2 C25 H25 N O3 S InChI=1S/C25H25NO3S/c1-29
    -20-14-12-19(13-15-20)25(
    30-16-23(26)24(27)28)21-8
    -4-2-6-17(21)10-11-18-7-3
    -5-9-22(18)25/h2-9,12-15,
    23H,10-11,16,26H2,1H3,(H,
    27,28)/t23-/m0/s1;
    FFZDQAVDHIXOIW-QHCPKHFHSA-N    		 COc1ccc(cc1)C2(c3ccccc3CCc4c2cccc4)SCC(C
    (=O)O)N; COc1ccc(cc1)[C]2(SC[CH](N)C(O)=
    O)c3ccccc3CCc4ccccc24; COc1ccc(cc1)C2(c3
    ccccc3CCc4c2cccc4)SC[C@@H](C(=O)O)N; COc
    1ccc(cc1)[C@]2(SC[C@H](N)C(O)=O)c3ccccc3
    CCc4ccccc24    		 (2R)-2-azanyl-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaenyl]sulfanyl]propanoic acid
    6531 5C6
    ZINC000584904775    		 2 C32 H27 N O2 InChI=1S/C32H27NO2/c1-2-2
    9(32(23-13-17-27(34)18-14
    -23)24-15-19-28(35)20-16-
    24)25-9-5-10-26(21-25)33-
    31-12-6-8-22-7-3-4-11-30(
    22)31/h3-21,33-35H,2H2,1H
    3;
    DUNBTGNJKIWECA-UHFFFAOYSA-N    		 CCC(c1cccc(Nc2cccc3ccccc23)c1)=C(c4ccc(O
    )cc4)c5ccc(O)cc5; CC/C(c1cc(ccc1)Nc2cccc
    3c2cccc3)=C(/c4ccc(cc4)O)c5ccc(cc5)O; CC
    C(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)N
    c4cccc5c4cccc5    		 4,4'-{2-[3-(naphthalen-1-ylamino)phenyl]but-1-ene-1,1-diyl}diphenol
    6532 5C7
    ZINC000584904769    		 2 C25 H26 O2 InChI=1S/C25H26O2/c1-17(1
    8-5-11-21(12-6-18)25(2,3)
    4)24(19-7-13-22(26)14-8-1
    9)20-9-15-23(27)16-10-20/
    h5-16,26-27H,1-4H3;
    CLHRGZJEUJPOLB-UHFFFAOYSA-N    		 CC(c1ccc(cc1)C(C)(C)C)=C(c2ccc(O)cc2)c3c
    cc(O)cc3; C/C(c1ccc(cc1)C(C)(C)C)=C(/c2c
    cc(cc2)O)c3ccc(O)cc3; CC(=C(c1ccc(cc1)O)
    c2ccc(cc2)O)c3ccc(cc3)C(C)(C)C    		 4,4'-[2-(4-tert-butylphenyl)prop-1-ene-1,1-diyl]diphenol
    6533 5C8
    ZINC000584905062    		 2 C25 H20 O2 InChI=1S/C25H20O2/c1-17(2
    1-7-6-18-4-2-3-5-22(18)16
    -21)25(19-8-12-23(26)13-9
    -19)20-10-14-24(27)15-11-
    20/h2-16,26-27H,1H3;
    ZLQRWQFKXZMTRR-UHFFFAOYSA-N    		 C/C(c1cc2c(cc1)cccc2)=C(/c3ccc(cc3)O)c4c
    cc(O)cc4; CC(c1ccc2ccccc2c1)=C(c3ccc(O)c
    c3)c4ccc(O)cc4; CC(=C(c1ccc(cc1)O)c2ccc(
    cc2)O)c3ccc4ccccc4c3    		 4,4'-[2-(naphthalen-2-yl)prop-1-ene-1,1-diyl]diphenol
    6534 5C9
    ZINC000584904881    		 3 C29 H27 N O2 InChI=1S/C29H27NO2/c1-3-2
    8(23-7-5-9-25(19-23)30-24
    -8-4-6-20(2)18-24)29(21-1
    0-14-26(31)15-11-21)22-12
    -16-27(32)17-13-22/h4-19,
    30-32H,3H2,1-2H3;
    RKDXQYHEHNCBQZ-UHFFFAOYSA-N    		 CC\C(=C(/c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(
    c3)Nc4cccc(c4)C; CCC(c1cccc(Nc2cccc(C)c2
    )c1)=C(c3ccc(O)cc3)c4ccc(O)cc4; CCC(=C(c
    1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc
    (c4)C    		 4,4'-(2-{3-[(3-methylphenyl)amino]phenyl}but-1-ene-1,1-diyl)diphenol
    6535 5CA
    CHEMBL1163074
    DB02684
    ZINC000024951193    		 7 C13 H19 N7 O7 S2 InChI=1S/C13H19N7O7S2/c14
    -5(2-28)12(23)19-29(24,25
    )26-1-6-8(21)9(22)13(27-6
    )20-4-18-7-10(15)16-3-17-
    11(7)20/h3-6,8-9,13,21-22
    ,28H,1-2,14H2,(H,19,23)(H
    2,15,16,17)/t5-,6+,8+,9+,
    13+/m0/s1;
    FTSDEWPMACCNGN-YTMOPEAISA-N    		 O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(
    O)C3O)C(N)CS; N[C@@H](CS)C(=O)N[S](=O)(=
    O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3
    c(N)ncnc23; c1nc(c2c(n1)n(cn2)[C@H]3[C@@
    H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H
    ](CS)N)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(
    O3)COS(=O)(=O)NC(=O)C(CS)N)O)O)N; N[CH](
    CS)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)
    [CH]1O)n2cnc3c(N)ncnc23    		 5'-O-(N-(L-CYSTEINYL)-SULFAMOYL)ADENOSINE
    6536 5CB
    DB07165
    ZINC000053683847    		 1 C22 H23 Cl2 N5 O2 S InChI=1S/C22H23Cl2N5O2S/c
    23-15-4-5-18-17(9-15)14(1
    3-32-18)10-27-20(30)12-29
    -19(24)11-28-21(22(29)31)
    26-8-6-16-3-1-2-7-25-16/h
    1-5,7,9,13,19,22,31H,6,8,
    10-12H2,(H,26,28)(H,27,30
    )/t19-,22-/m0/s1;
    SOBGXPPOYFFGTK-UGKGYDQZSA-N    		 ClC1N(C(O)C(=NC1)NCCc2ncccc2)CC(=O)NCc3c
    4cc(Cl)ccc4sc3; O[CH]1N(CC(=O)NCc2csc3cc
    c(Cl)cc23)[CH](Cl)CN=C1NCCc4ccccn4; c1cc
    nc(c1)CCNC2=NCC(N(C2O)CC(=O)NCc3csc4c3cc
    (cc4)Cl)Cl; O[C@@H]1N(CC(=O)NCc2csc3ccc(
    Cl)cc23)[C@H](Cl)CN=C1NCCc4ccccn4    		 N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OXO-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-ACETAMIDE
    6537 5CC
    ZINC000584904877    		 2 C28 H25 N O2 InChI=1S/C28H25NO2/c1-2-2
    7(22-7-6-10-24(19-22)29-2
    3-8-4-3-5-9-23)28(20-11-1
    5-25(30)16-12-20)21-13-17
    -26(31)18-14-21/h3-19,29-
    31H,2H2,1H3;
    RFOPQFVGWFBJRC-UHFFFAOYSA-N    		 CCC(c1cccc(Nc2ccccc2)c1)=C(c3ccc(O)cc3)c
    4ccc(O)cc4; CC/C(c1cc(ccc1)Nc2ccccc2)=C(
    /c3ccc(cc3)O)c4ccc(cc4)O; CCC(=C(c1ccc(c
    c1)O)c2ccc(cc2)O)c3cccc(c3)Nc4ccccc4    		 4,4'-{2-[3-(phenylamino)phenyl]but-1-ene-1,1-diyl}diphenol
    6538 5CD
    CHEMBL404658
    ZINC000012958365    		 15 C10 H12 Cl N5 O3 InChI=1S/C10H12ClN5O3/c11
    -1-4-6(17)7(18)10(19-4)16
    -3-15-5-8(12)13-2-14-9(5)
    16/h2-4,6-7,10,17-18H,1H2
    ,(H2,12,13,14)/t4-,6-,7-,
    10-/m1/s1;
    IYSNPOMTKFZDHZ-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CCl)[CH](O)[C
    H]3O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CCl)O
    )O)N; ClCC3OC(n2cnc1c(ncnc12)N)C(O)C3O;
    c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CCl)O)O)N; Nc1ncnc2n(cnc12)[C@@H]
    3O[C@H](CCl)[C@@H](O)[C@H]3O    		 5'-CHLORO-5'-DEOXYADENOSINE
    6539 5CE
    CHEMBL1650941
    ZINC000066103300    		 2 C17 H21 F3 O2 InChI=1S/C17H21F3O2/c1-16
    -7-6-10(8-11(16)2-5-15(16
    )22)13-4-3-12(21)9-14(13)
    17(18,19)20/h3-4,9-11,15,
    21-22H,2,5-8H2,1H3/t10-,1
    1+,15-,16-/m0/s1;
    XVVWOISMGPCHID-OJXGSEEGSA-N    		 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(
    O)cc3C(F)(F)F; C[C]12CC[CH](C[CH]1CC[CH]
    2O)c3ccc(O)cc3C(F)(F)F; CC12CCC(CC1CCC2O
    )c3ccc(cc3C(F)(F)F)O; C[C@]12CC[C@@H](C[
    C@H]1CC[C@@H]2O)c3ccc(cc3C(F)(F)F)O; c1c
    c(c(cc1O)C(F)(F)F)C3CC2CCC(C2(CC3)C)O    		 (1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol
    6540 5CF
    CHEMBL1230391    		 0 C9 H13 F N3 O8 P InChI=1S/C9H13FN3O8P/c10-
    3-1-13(9(16)12-7(3)11)8-6
    (15)5(14)4(21-8)2-20-22(1
    7,18)19/h1,4-6,8,14-15H,2
    H2,(H2,11,12,16)(H2,17,18
    ,19)/t4-,5-,6-,8-/m1/s1;
    VLZKLBLFWAHHJM-UAKXSSHOSA-N    		 NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](CO[P](O)
    (O)=O)[C@@H](O)[C@H]2O; O=P(O)(O)OCC2OC(
    N1C(=O)N=C(N)C(F)=C1)C(O)C2O; C1=C(C(=NC
    (=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=
    O)(O)O)O)O)N)F; C1=C(C(=NC(=O)N1C2C(C(C(
    O2)COP(=O)(O)O)O)O)N)F; NC1=NC(=O)N(C=C1
    F)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O    		 5-fluorocytidine 5'-(dihydrogen phosphate)
    6541 5CG 0 C10 H12 Cl N5 O4 InChI=1S/C10H12ClN5O4/c11
    -1-3-5(17)6(18)9(20-3)16-
    2-13-4-7(16)14-10(12)15-8
    (4)19/h2-3,5-6,9,17-18H,1
    H2,(H3,12,14,15,19)/t3-,5
    -,6-,9-/m1/s1;
    YBIZLKQGKRXLAZ-UUOKFMHZSA-N    		 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CC
    l)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)
    [C@@H]3O[C@H](CCl)[C@@H](O)[C@H]3O; O=C1
    c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)CCl; c1nc2
    c(n1C3C(C(C(O3)CCl)O)O)N=C(NC2=O)N; NC1=
    Nc2n(cnc2C(=O)N1)[CH]3O[CH](CCl)[CH](O)[
    CH]3O    		 5'-CHLORO-5'-DEOXY-GUANOSINE
    6542 5CH
    CHEMBL416146
    DB01628
    ZINC000000579472    		 1 C18 H15 Cl N2 O2 S InChI=1S/C18H15ClN2O2S/c1
    -12-3-4-14(10-20-12)18-17
    (9-15(19)11-21-18)13-5-7-
    16(8-6-13)24(2,22)23/h3-1
    1H,1-2H3;
    MNJVRJDLRVPLFE-UHFFFAOYSA-N    		 Cc1ccc(cn1)c2c(cc(cn2)Cl)c3ccc(cc3)S(=O)
    (=O)C; Cc1ccc(cn1)c2ncc(Cl)cc2c3ccc(cc3)
    [S](C)(=O)=O; O=S(=O)(c3ccc(c2cc(Cl)cnc2
    c1cnc(cc1)C)cc3)C    		 5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bipyridine
    6543 5CI
    ZINC000098208514    		 1 C16 H19 Br N6 O9 InChI=1S/C16H19BrN6O9/c17
    -15-22-8-11(18)20-4-21-12
    (8)23(15)13-10(29)9(28)5(
    32-13)3-19-14(30)16(31,1-
    6(24)25)2-7(26)27/h4-5,9-
    10,13,28-29,31H,1-3H2,(H,
    19,30)(H,24,25)(H,26,27)(
    H2,18,20,21)/t5-,9-,10-,1
    3-/m1/s1;
    QQTQAKWRRPPHOE-MSTPSEHLSA-N    		 c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)CNC(=O)
    C(CC(=O)O)(CC(=O)O)O)O)O)N; Nc1ncnc2n([C
    H]3O[CH](CNC(=O)C(O)(CC(O)=O)CC(O)=O)[CH
    ](O)[CH]3O)c(Br)nc12; c1nc(c2c(n1)n(c(n2
    )Br)[C@H]3[C@@H]([C@@H]([C@H](O3)CNC(=O)
    C(CC(=O)O)(CC(=O)O)O)O)O)N; O=C(O)CC(O)(
    C(=O)NCC3OC(n2c(Br)nc1c(ncnc12)N)C(O)C3O
    )CC(=O)O; Nc1ncnc2n([C@@H]3O[C@H](CNC(=O
    )C(O)(CC(O)=O)CC(O)=O)[C@@H](O)[C@H]3O)c
    (Br)nc12    		 8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]amino}-5'-deoxyadenosine
    6544 5CJ
    CHEMBL1651145
    ZINC000066102049    		 2 C16 H19 F3 O2 InChI=1S/C16H19F3O2/c1-16
    -5-4-8(6-9(16)2-3-12(16)2
    0)10-7-11(17)15(21)14(19)
    13(10)18/h7-9,12,20-21H,2
    -6H2,1H3/t8-,9+,12-,16-/m
    0/s1;
    YBEWPYOAFFTAGI-YFESCLGYSA-N    		 C[C]12CC[CH](C[CH]1CC[CH]2O)c3cc(F)c(O)c
    (F)c3F; C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2
    O)c3cc(c(c(c3F)F)O)F; CC32CCC(c1cc(c(O)c
    (F)c1F)F)CC3CCC2O; CC12CCC(CC1CCC2O)c3cc
    (c(c(c3F)F)O)F; C[C@]12CC[C@@H](C[C@H]1C
    C[C@@H]2O)c3cc(F)c(O)c(F)c3F    		 (1S,3aR,5S,7aS)-7a-methyl-5-(2,3,5-trifluoro-4-hydroxyphenyl)octahydro-1H-inden-1-ol
    6545 5CK
    CHEMBL1651143
    ZINC000066102047    		 2 C16 H20 F2 O2 InChI=1S/C16H20F2O2/c1-16
    -7-6-9(8-10(16)2-5-13(16)
    20)11-3-4-12(19)15(18)14(
    11)17/h3-4,9-10,13,19-20H
    ,2,5-8H2,1H3/t9-,10+,13-,
    16-/m0/s1;
    FMZIZJJWAWAKON-SKILGCBUSA-N    		 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(
    O)c(F)c3F; CC12CCC(CC1CCC2O)c3ccc(c(c3F)
    F)O; C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c
    3ccc(c(c3F)F)O; C[C]12CC[CH](C[CH]1CC[CH
    ]2O)c3ccc(O)c(F)c3F; C1C(CCC2(C1CCC2O)C)
    c3ccc(O)c(F)c3F    		 (1S,3aR,5S,7aS)-5-(2,3-difluoro-4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol
    6546 5CL
    CHEMBL44628
    ZINC000001577058    		 1 C6 H Cl5 InChI=1S/C6HCl5/c7-2-1-3(
    8)5(10)6(11)4(2)9/h1H;
    CEOCDNVZRAIOQZ-UHFFFAOYSA-N    		 c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl; Clc1cc(Cl)c(
    Cl)c(Cl)c1Cl    		 1,2,3,4,5-PENTACHLOROBENZENE
    6547 5CM
    ZINC000004096130    		 2 C10 H16 N3 O7 P InChI=1S/C10H16N3O7P/c1-5
    -3-13(10(15)12-9(5)11)8-2
    -6(14)7(20-8)4-19-21(16,1
    7)18/h3,6-8,14H,2,4H2,1H3
    ,(H2,11,12,15)(H2,16,17,1
    8)/t6-,7+,8+/m0/s1;
    RGDVNLHBCKWZDA-XLPZGREQSA-N    		 CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2
    )COP(=O)(O)O)O; CC1=CN([CH]2C[CH](O)[CH]
    (CO[P](O)(O)=O)O2)C(=O)N=C1N; CC1=CN(C(=
    O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O; CC1=CN(
    [C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C
    (=O)N=C1N; O=C1N=C(N)C(=CN1C2OC(C(O)C2)C
    OP(=O)(O)O)C    		 5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    6548 5CN
    CHEMBL400754
    DB07167
    ZINC000014965469    		 2 C19 H21 N3 O3 InChI=1S/C19H21N3O3/c1-13
    -6-8-22(9-7-13)17-4-2-14(
    12-23)10-16(17)21-19(24)1
    8-5-3-15(11-20)25-18/h2-5
    ,10,13,23H,6-9,12H2,1H3,(
    H,21,24);
    NNPCFFIJVKYGHR-UHFFFAOYSA-N    		 CC1CCN(CC1)c2ccc(cc2NC(=O)c3ccc(o3)C#N)C
    O; N#Cc3oc(C(=O)Nc2cc(ccc2N1CCC(C)CC1)CO
    )cc3; CC1CCN(CC1)c2ccc(CO)cc2NC(=O)c3oc(
    cc3)C#N    		 5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE
    6549 5CO
    CHEMBL1915518
    ZINC000073166495    		 1 C20 H27 Cl N4 O4 S InChI=1S/C20H27ClN4O4S/c1
    -4-12-29-17-7-6-14(30(27,
    28)25-10-8-24(3)9-11-25)1
    3-15(17)19-22-16(5-2)18(2
    1)20(26)23-19/h6-7,13H,4-
    5,8-12H2,1-3H3,(H,22,23,2
    6);
    HVJOKVUJWQTZFF-UHFFFAOYSA-N    		 CCCOc1ccc(cc1C2=NC(=C(Cl)C(=O)N2)CC)[S](
    =O)(=O)N3CCN(C)CC3; CCCOc1ccc(cc1C2=NC(=
    C(C(=O)N2)Cl)CC)S(=O)(=O)N3CCN(CC3)C; O=
    S(=O)(c2cc(C1=NC(=C(Cl)C(=O)N1)CC)c(OCCC
    )cc2)N3CCN(C)CC3    		 5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
    6550 5CP
    DB07168
    ZINC000024963535    		 2 C19 H20 N8 InChI=1S/C19H20N8/c1-21-1
    6-11-17(23-18-10-15(26-27
    -18)13-4-5-13)25-19(24-16
    )22-14-6-2-12(3-7-14)8-9-
    20/h2-3,6-7,10-11,13H,4-5
    ,8H2,1H3,(H4,21,22,23,24,
    25,26,27);
    MFMSRHREFZCFSN-UHFFFAOYSA-N    		 N#CCc1ccc(cc1)Nc2nc(NC)cc(n2)Nc3nnc(c3)C
    4CC4; CNc1cc(nc(n1)Nc2ccc(cc2)CC#N)Nc3cc
    ([nH]n3)C4CC4; CNc1cc(Nc2cc([nH]n2)C3CC3
    )nc(Nc4ccc(CC#N)cc4)n1    		 [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile
    6551 5CQ
    CHEMBL1650940
    ZINC000066103298    		 2 C17 H24 O2 InChI=1S/C17H24O2/c1-11-9
    -14(18)4-5-15(11)12-7-8-1
    7(2)13(10-12)3-6-16(17)19
    /h4-5,9,12-13,16,18-19H,3
    ,6-8,10H2,1-2H3/t12-,13+,
    16-,17-/m0/s1;
    ZTEAIIVUHZBCFL-RMHZUWNSSA-N    		 Cc1cc(O)ccc1[CH]2CC[C]3(C)[CH](O)CC[CH]3
    C2; c1c(O)cc(c(c1)C2CC3C(CC2)(C)C(CC3)O)
    C; Cc1cc(ccc1C2CCC3(C(C2)CCC3O)C)O; Cc1c
    c(ccc1[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]3O
    )C)O; Cc1cc(O)ccc1[C@H]2CC[C@]3(C)[C@@H]
    (O)CC[C@@H]3C2    		 (1S,3aR,5S,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyloctahydro-1H-inden-1-ol
    6552 5CR
    CHEMBL55743
    ZINC000000135391    		 12 C11 H13 N O3 InChI=1S/C11H13NO3/c1-8(1
    3)12-10(11(14)15)7-9-5-3-
    2-4-6-9/h2-6,10H,7H2,1H3,
    (H,12,13)(H,14,15)/t10-/m
    0/s1;
    CBQJSKKFNMDLON-JTQLQIEISA-N    		 CC(=O)N[C@@H](Cc1ccccc1)C(O)=O; CC(=O)NC
    (Cc1ccccc1)C(=O)O; CC(=O)N[C@@H](Cc1cccc
    c1)C(=O)O; CC(=O)N[CH](Cc1ccccc1)C(O)=O    		 N-acetyl-L-phenylalanine
    6553 5CS
    DB04323
    ZINC000006361516    		 0 C8 H15 N3 O5 S InChI=1S/C8H15N3O5S/c9-3(
    7(12)13)2-17-5-1-4(16-11-
    5)6(10)8(14)15/h3-6,11H,1
    -2,9-10H2,(H,12,13)(H,14,
    15)/t3-,4+,5+,6-/m0/s1;
    YLODKYYPRFTBNK-KCDKBNATSA-N    		 N[C@@H](CS[C@@H]1C[C@@H](ON1)[C@H](N)C(O
    )=O)C(O)=O; C1C(ONC1SCC(C(=O)O)N)C(C(=O)
    O)N; C1C(ON[C@@H]1SC[C@@H](C(=O)O)N)[C@@
    H](C(=O)O)N; N[CH](CS[CH]1C[CH](ON1)[CH]
    (N)C(O)=O)C(O)=O; O=C(O)C(N)C1ONC(SCC(N)
    C(=O)O)C1    		 2-AMINO-3-(CYSTEIN-S-YL)-ISOXAZOLIDIN-5-YL-ACETIC ACID
    6554 5CT
    ZINC000002020107    		 6 C10 H23 N3 O3 InChI=1S/C10H23N3O3/c11-5
    -4-8(14)7-13-6-2-1-3-9(12
    )10(15)16/h8-9,13-14H,1-7
    ,11-12H2,(H,15,16)/t8-,9-
    /m0/s1;
    BZUIJMCJNWUGKQ-IUCAKERBSA-N    		 NCC[C@H](O)CNCCCC[C@H](N)C(O)=O; C(CCNCC
    (CCN)O)CC(C(=O)O)N; C(CCNC[C@H](CCN)O)C[
    C@@H](C(=O)O)N; NCC[CH](O)CNCCCC[CH](N)C
    (O)=O; C(CCNCC(O)CCN)CC(C(=O)O)N    		 Hypusine;
    N~6~-[(2S)-4-amino-2-hydroxybutyl]-L-lysine
    6555 5CU
    CHEMBL1213478
    ZINC000000901606    		 8 C5 H4 N2 O4 InChI=1S/C5H4N2O4/c8-3-2(
    4(9)10)1-6-5(11)7-3/h1H,(
    H,9,10)(H2,6,7,8,11);
    ZXYAAVBXHKCJJB-UHFFFAOYSA-N    		 O=C1C(C(=O)O)=CNC(=O)N1; C1=C(C(=O)NC(=O
    )N1)C(=O)O; OC(=O)C1=CNC(=O)NC1=O    		 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
    6556 5CV
    ZINC000114904067    		 1 C31 H34 N6 O3 InChI=1S/C31H34N6O3/c1-31
    (2,19-36(3)4)20-40-25-10-
    11-27-22(12-25)13-28(35-2
    7)26-14-24(16-32-30(26)39
    )34-29(38)23-15-33-37(18-
    23)17-21-8-6-5-7-9-21/h5-
    16,18,35H,17,19-20H2,1-4H
    3,(H,32,39)(H,34,38);
    REQMZUHAMVOEON-UHFFFAOYSA-N    		 C=3(C=C(c1nc2ccc(cc2c1)OCC(CN(C)C)(C)C)C
    (=O)NC=3)NC(c4cn(nc4)Cc5ccccc5)=O; CN(C)
    CC(C)(C)COc1ccc2[nH]c(cc2c1)C3=CC(=CNC3=
    O)NC(=O)c4cnn(Cc5ccccc5)c4; CC(C)(CN(C)C
    )COc1ccc2c(c1)cc([nH]2)C3=CC(=CNC3=O)NC(
    =O)c4cnn(c4)Cc5ccccc5    		 1-benzyl-N-(5-{5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-indol-2-yl}-6-oxo-1,6-dihydropyridin-3-yl)-1H-pyrazole-4-carboxamide
    6557 5CW
    ZINC000002572392    		 0 C11 H11 Cl N2 O2 InChI=1S/C11H11ClN2O2/c12
    -7-1-2-10-8(4-7)6(5-14-10
    )3-9(13)11(15)16/h1-2,4-5
    ,9,14H,3,13H2,(H,15,16)/t
    9-/m0/s1;
    TUKKZLIDCNWKIN-VIFPVBQESA-N    		 c1cc2c(cc1Cl)c(c[nH]2)CC(C(=O)O)N; N[CH]
    (Cc1c[nH]c2ccc(Cl)cc12)C(O)=O; N[C@@H](C
    c1c[nH]c2ccc(Cl)cc12)C(O)=O; O=C(O)C(N)C
    c2c1cc(Cl)ccc1nc2; c1cc2c(cc1Cl)c(c[nH]2
    )C[C@@H](C(=O)O)N    		 5-chloro-L-tryptophan
    6558 5CX
    CHEMBL3763192
    ZINC000263620564    		 1 C15 H17 N O2 S InChI=1S/C15H17NO2S/c1-11
    (2)14-5-3-4-6-15(14)12-7-
    9-13(10-8-12)19(16,17)18/
    h3-11H,1-2H3,(H2,16,17,18
    );
    IRABTZHXKCTBRE-UHFFFAOYSA-N    		 CC(C)c1ccccc1c2ccc(cc2)S(=O)(=O)N; S(=O)
    (N)(=O)c1ccc(cc1)c2ccccc2C(C)C; CC(C)c1c
    cccc1c2ccc(cc2)[S](N)(=O)=O    		 2'-(propan-2-yl)biphenyl-4-sulfonamide
    6559 5CY
    ZINC000058638632    		 2 C31 H39 N2 O2 InChI=1S/C31H39N2O2/c1-30
    (2)24-14-8-10-16-26(24)32
    (20-12-22-34)28(30)18-6-5
    -7-19-29-31(3,4)25-15-9-1
    1-17-27(25)33(29)21-13-23
    -35/h5-11,14-19,34-35H,12
    -13,20-23H2,1-4H3/q+1;
    VFBDPICHYNKCQJ-UHFFFAOYSA-N    		 CC1(C)C(=C/C=C/C=C/C2=[N+](CCCO)c3ccccc3
    C2(C)C)\N(CCCO)c4ccccc14; CC1(c2ccccc2[N
    +](=C1C=CC=CC=C3C(c4ccccc4N3CCCO)(C)C)CC
    CO)C; CC1(c2ccccc2[N+](=C1/C=C/C=C/C=C/3
    \C(c4ccccc4N3CCCO)(C)C)CCCO)C; OCCC[N+]=
    2c1ccccc1C(C=2\C=C\C=C\C=C4\N(c3ccccc3C4
    (C)C)CCCO)(C)C; CC1(C)C(=CC=CC=CC2=[N+](
    CCCO)c3ccccc3C2(C)C)N(CCCO)c4ccccc14    		 1-(3-hydroxypropyl)-2-{(1E,3E,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-y l}-3,3-dimethyl-3H-indolium;
    N,N'-(dipropyl)-tetramethylindodicarbocyanine
    6560 5CZ
    CHEMBL289577
    ZINC000004534051    		 2 C22 H19 N5 O InChI=1S/C22H19N5O/c23-21
    (24)14-5-9-18(10-6-14)28-
    17-7-3-13(4-8-17)19-11-15
    -1-2-16(22(25)26)12-20(15
    )27-19/h1-12,27H,(H3,23,2
    4)(H3,25,26);
    OSSYTOVYXCAWPG-UHFFFAOYSA-N    		 [H]/N=C(\c1ccc(cc1)Oc2ccc(cc2)c3cc4ccc(c
    c4[nH]3)/C(=N/[H])/N)/N; NC(=N)c1ccc(Oc2
    ccc(cc2)c3[nH]c4cc(ccc4c3)C(N)=N)cc1; c1
    cc(ccc1c2cc3ccc(cc3[nH]2)C(=N)N)Oc4ccc(c
    c4)C(=N)N; c1(ccc(cc1)Oc2ccc(cc2)C(=[N@H
    ])N)c3cc4c(n3)cc(cc4)/C(N)=N    		 2-[4-(4-carbamimidoylphenoxy)phenyl]-1H-indole-6-carboximidamide
    6561 5D0
    CHEMBL3765514
    ZINC000143824502    		 1 C25 H32 N4 O2 InChI=1S/C25H32N4O2/c1(2-
    18-30-22-10-6-20(7-11-22)
    24-26-14-4-15-27-24)3-19-
    31-23-12-8-21(9-13-23)25-
    28-16-5-17-29-25/h6-13H,1
    -5,14-19H2,(H,26,27)(H,28
    ,29);
    KPYLNHFSSDNDFO-UHFFFAOYSA-N    		 C(CCOc1ccc(cc1)C2=NCCCN2)CCOc3ccc(cc3)C4
    =NCCCN4; C(Oc2ccc(C=1NCCCN=1)cc2)CCCCOc3
    ccc(cc3)C4=NCCCN4; c1cc(ccc1C2=NCCCN2)OC
    CCCCOc3ccc(cc3)C4=NCCCN4    		 2,2'-[pentane-1,5-diylbis(oxybenzene-4,1-diyl)]di-1,4,5,6-tetrahydropyrimidine
    6562 5D1
    ZINC000020280417    		 1 C28 H35 N3 O3 InChI=1S/C28H35N3O3/c1-21
    -7-5-8-23(17-21)20-31-14-
    12-22(13-15-31)19-29-27(3
    2)11-6-16-34-26-18-28(33)
    30(2)25-10-4-3-9-24(25)26
    /h3-5,7-10,17-18,22H,6,11
    -16,19-20H2,1-2H3,(H,29,3
    2);
    JQQBVLREHSIINH-UHFFFAOYSA-N    		 CN1C(=O)C=C(OCCCC(=O)NCC2CCN(CC2)Cc3cccc
    (C)c3)c4ccccc14; Cc1cc(ccc1)CN2CCC(CC2)C
    NC(=O)CCCOC=4c3ccccc3N(C(C=4)=O)C; Cc1cc
    cc(c1)CN2CCC(CC2)CNC(=O)CCCOC3=CC(=O)N(c
    4c3cccc4)C    		 N-{[1-(3-methylbenzyl)piperidin-4-yl]methyl}-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]butanamide
    6563 5D2
    ZINC000033009950    		 1 C25 H33 Cl N8 O InChI=1S/C25H33ClN8O/c1-1
    9-28-29-23-6-7-24(30-34(1
    9)23)33-12-8-20(9-13-33)2
    5(35)27-10-3-11-31-14-16-
    32(17-15-31)22-5-2-4-21(2
    6)18-22/h2,4-7,18,20H,3,8
    -17H2,1H3,(H,27,35);
    JKOZTTFNOFUTMV-UHFFFAOYSA-N    		 Cc1nnc2n1nc(cc2)N3CCC(CC3)C(=O)NCCCN4CCN
    (CC4)c5cccc(c5)Cl; Cc1nnc2ccc(nn12)N3CCC
    (CC3)C(=O)NCCCN4CCN(CC4)c5cccc(Cl)c5; c1
    c(Cl)cccc1N2CCN(CC2)CCCNC(=O)C3CCN(CC3)c
    4ccc5n(n4)c(C)nn5    		 N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
    6564 5D3
    CHEMBL1394231
    ZINC000008589409    		 6 C20 H17 N5 O2 S3 InChI=1S/C20H17N5O2S3/c1-
    2-13-5-7-15(8-6-13)30(26,
    27)20-19-22-18(21-12-14-4
    -3-10-28-14)17-16(9-11-29
    -17)25(19)24-23-20/h3-11H
    ,2,12H2,1H3,(H,21,22);
    UYFZCWXRMHSLTC-UHFFFAOYSA-N    		 CCc1ccc(cc1)[S](=O)(=O)c2nnn3c4ccsc4c(NC
    c5sccc5)nc23; CCc1ccc(cc1)S(=O)(=O)c2c3n
    c(c4c(n3nn2)ccs4)NCc5cccs5    		 10-(4-ethylphenyl)sulfonyl-~{N}-(thiophen-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,7,9,11-pentaen-7-amine
    6565 5D4
    CHEMBL291481
    ZINC000001615894    		 4 C10 H20 N2 O2 InChI=1S/C10H20N2O2/c1-9(
    13)11-7-5-3-4-6-8-12-10(2
    )14/h3-8H2,1-2H3,(H,11,13
    )(H,12,14);
    BNQSTAOJRULKNX-UHFFFAOYSA-N    		 CC(=O)NCCCCCCNC(=O)C; CC(=O)NCCCCCCNC(C)
    =O    		 N-(6-ACETAMIDOHEXYL)ACETAMIDE
    6566 5D5
    CHEMBL272427
    DB08834
    ZINC000003914813    		 3 C26 H45 N O6 S InChI=1S/C26H45NO6S/c1-16
    (4-7-23(30)27-12-13-34(31
    ,32)33)19-5-6-20-24-21(9-
    11-26(19,20)3)25(2)10-8-1
    8(28)14-17(25)15-22(24)29
    /h16-22,24,28-29H,4-15H2,
    1-3H3,(H,27,30)(H,31,32,3
    3)/t16-,17+,18-,19-,20+,2
    1+,22+,24+,25+,26-/m1/s1;
    BHTRKEVKTKCXOH-LBSADWJPSA-N    		 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@
    H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@
    @]3(CC[C@H](C4)O)C)O)C; C1C4(C(CC(C1)O)C
    C(O)C3C2C(C(C(CCC(=O)NCCS(=O)(O)=O)C)CC2
    )(C)CCC34)C; CC(CCC(=O)NCCS(=O)(=O)O)C1C
    CC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C; C[CH
    ](CCC(=O)NCC[S](O)(=O)=O)[CH]1CC[CH]2[CH
    ]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[
    C]12C; C[C@H](CCC(=O)NCC[S](O)(=O)=O)[C@
    H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H
    ](O)CC[C@]4(C)[C@H]3CC[C@]12C    		 2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
    6567 5D6
    ZINC000169308269    		 0 C25 H37 N3 O10 InChI=1S/C25H37N3O10/c1-1
    2(10-13-6-8-14(9-7-13)27(
    2)3)23(33)26-16-17(28(4)5
    )21-22(19(32)18(16)31)38-
    25(37-21)36-20(24(34)35)1
    5(30)11-29/h6-10,15-22,25
    ,29-32H,11H2,1-5H3,(H,26,
    33)(H,34,35)/b12-10+/t15-
    ,16-,17+,18-,19+,20-,21-,
    22+,25+/m0/s1;
    LPVLOXICDYAAJH-LWTHLLSHSA-N    		 CN(C)[C@@H]1[C@H](NC(=O)\C(C)=C\c2ccc(cc
    2)N(C)C)[C@H](O)[C@@H](O)[C@H]3O[C@@H](O
    [C@@H]13)O[C@@H]([C@@H](O)CO)C(O)=O; CC(
    =Cc1ccc(cc1)N(C)C)C(=O)NC2C(C3C(C(C2O)O)
    OC(O3)OC(C(CO)O)C(=O)O)N(C)C; C/C(=C\c1c
    cc(cc1)N(C)C)/C(=O)N[C@H]2[C@H]([C@H]3[C
    @@H]([C@@H]([C@H]2O)O)O[C@@H](O3)O[C@@H]
    ([C@H](CO)O)C(=O)O)N(C)C; O1C(OC3C1C(C(C
    (NC(=O)C(=[C@H]c2ccc(cc2)N(C)C)C)C3N(C)C
    )O)O)OC(C(O)CO)C(=O)O; CN(C)[CH]1[CH](NC
    (=O)C(C)=Cc2ccc(cc2)N(C)C)[CH](O)[CH](O)
    [CH]3O[CH](O[CH]13)O[CH]([CH](O)CO)C(O)=
    O    		 orthoformimycin
    6568 5D7
    ZINC000263620941    		 2 C12 H19 N5 O2 S InChI=1S/C12H19N5O2S/c1-2
    -6-19-11(18)9-7-20-10(17-
    9)8(13)4-3-5-16-12(14)15/
    h2,7-8H,1,3-6,13H2,(H4,14
    ,15,16)/t8-/m0/s1;
    QJCBJWZIVFJHDU-QMMMGPOBSA-N    		 C=CCOC(=O)c1csc(n1)C(CCCNC(=N)N)N; O=C(O
    C[C@H]=C)c1csc(n1)C(CCCN/C(N)=N)N; [H]/N
    =C(/N)\NCCC[C@@H](c1nc(cs1)C(=O)OCC=C)N;
    N[CH](CCCNC(N)=N)c1scc(n1)C(=O)OCC=C; N
    [C@@H](CCCNC(N)=N)c1scc(n1)C(=O)OCC=C    		 prop-2-en-1-yl 2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3-thiazole-4-carboxylate
    6569 5D8
    ZINC000263620694    		 2 C18 H23 N7 O3 S2 InChI=1S/C18H23N7O3S2/c1-
    3-27-17(26)12-8-30-16(24-
    12)13-9(2)28-14(25-13)11-
    7-29-15(23-11)10(19)5-4-6
    -22-18(20)21/h7-8,10H,3-6
    ,19H2,1-2H3,(H4,20,21,22)
    /t10-/m0/s1;
    LDXVRBOROSJVJC-JTQLQIEISA-N    		 CCOC(=O)c1csc(n1)c2nc(oc2C)c3csc(n3)[CH]
    (N)CCCNC(N)=N; c1c(nc(C(CCCN/C(N)=N)N)s1
    )c3oc(c(c2nc(cs2)C(=O)OCC)n3)C; [H]/N=C(
    \N)/NCCC[C@@H](c1nc(cs1)c2nc(c(o2)C)c3nc
    (cs3)C(=O)OCC)N; CCOC(=O)c1csc(n1)c2c(oc
    (n2)c3csc(n3)C(CCCNC(=N)N)N)C; CCOC(=O)c
    1csc(n1)c2nc(oc2C)c3csc(n3)[C@@H](N)CCCN
    C(N)=N    		 ethyl 2-(2-{2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3-thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazole-4-carboxylate
    6570 5D9
    ZINC000263620261    		 1 C19 H25 N7 O3 S2 InChI=1S/C19H25N7O3S2/c1-
    4-28-18(27)13-9-31-17(25-
    13)14-10(2)29-15(26-14)12
    -8-30-16(24-12)11(22-3)6-
    5-7-23-19(20)21/h8-9,11,2
    2H,4-7H2,1-3H3,(H4,20,21,
    23)/t11-/m0/s1;
    BCNLEAFCBBRVEB-NSHDSACASA-N    		 CCOC(=O)c1csc(n1)c2c(oc(n2)c3csc(n3)C(CC
    CNC(=N)N)NC)C; O=C(c1nc(sc1)c2nc(oc2C)c3
    csc(n3)C(CCCN/C(N)=N)NC)OCC; CCOC(=O)c1c
    sc(n1)c2nc(oc2C)c3csc(n3)[CH](CCCNC(N)=N
    )NC; CCOC(=O)c1csc(n1)c2nc(oc2C)c3csc(n3
    )[C@H](CCCNC(N)=N)NC; [H]/N=C(/N)\NCCC[C
    @@H](c1nc(cs1)c2nc(c(o2)C)c3nc(cs3)C(=O)
    OCC)NC    		 ethyl 2-(2-{2-[(1S)-4-carbamimidamido-1-(methylamino)butyl]-1,3-thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazole-4-carboxylate
    6571 5DA
    ZINC000263620359    		 1 C24 H27 N9 O3 S2 InChI=1S/C24H27N9O3S2/c1-
    11-8-29-21(34-11)17-12(2)
    35-19(32-17)16-10-38-23(3
    1-16)18-13(3)36-20(33-18)
    15-9-37-22(30-15)14(27-4)
    6-5-7-28-24(25)26/h8-10,1
    4,27H,5-7H2,1-4H3,(H4,25,
    26,28)/t14-/m0/s1;
    DLNDIMFVXZQSPM-AWEZNQCLSA-N    		 [H]/N=C(/N)\NCCC[C@@H](c1nc(cs1)c2nc(c(o
    2)C)c3nc(cs3)c4nc(c(o4)C)c5ncc(o5)C)NC;
    N=C(/N)NCCCC(c1scc(n1)c2nc(c(o2)C)c3scc(
    n3)c4nc(c(o4)C)c5oc(cn5)C)NC; CN[C@@H](C
    CCNC(N)=N)c1scc(n1)c2oc(C)c(n2)c3scc(n3)
    c4oc(C)c(n4)c5oc(C)cn5; CN[CH](CCCNC(N)=
    N)c1scc(n1)c2oc(C)c(n2)c3scc(n3)c4oc(C)c
    (n4)c5oc(C)cn5; Cc1cnc(o1)c2c(oc(n2)c3cs
    c(n3)c4c(oc(n4)c5csc(n5)C(CCCNC(=N)N)NC)
    C)C    		 1-[(4S)-4-(4-{4-[4-(5,5'-dimethyl-2,4'-bi-1,3-oxazol-2'-yl)-1,3-thiazol-2-yl]-5-methyl-1,3-oxazol-2-yl}-1,3-thiazol-2-yl)-4-(methylamino)butyl]guanidine
    6572 5DB
    ZINC000584905053    		 0 C11 H17 N2 O8 P InChI=1S/C11H17N2O8P/c1-6
    -4-13(11(15)12-10(6)19-2)
    9-3-7(14)8(21-9)5-20-22(1
    6,17)18/h4,7-9,14H,3,5H2,
    1-2H3,(H2,16,17,18)/t7-,8
    +,9+/m0/s1;
    ZEXYXJZBCLRLBU-DJLDLDEBSA-N    		 COC1=NC(=O)N(C=C1C)[C@H]2C[C@H](O)[C@@H]
    (CO[P](O)(O)=O)O2; CC1=CN(C(=O)N=C1OC)C2
    CC(C(O2)COP(=O)(O)O)O; COC1=NC(=O)N(C=C1
    C)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2; P(
    O)(O)(OCC1OC(CC1O)N2C(N=C(C(=C2)C)OC)=O)
    =O; CC1=CN(C(=O)N=C1OC)[C@H]2C[C@@H]([C@
    H](O2)COP(=O)(O)O)O    		 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-methoxy-5-methylpyrimidin-2(1H)-one
    6573 5DD 2 C18 H24 N3 O9 P InChI=1S/C18H24N3O9P/c1-8
    -3-10-5-11-16(19-18(26)20
    -17(11)25)21(12(10)4-9(8)
    2)6-13(22)15(24)14(23)7-3
    0-31(27,28)29/h3-4,11,13-
    15,22-24H,5-7H2,1-2H3,(H,
    20,25,26)(H2,27,28,29)/t1
    1-,13+,14-,15+/m1/s1;
    MPTDYDRCOLGCLP-BEAPCOKYSA-N    		 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3C2)CC(C(
    C(COP(=O)(O)O)O)O)O; Cc1cc2C[CH]3C(=O)NC
    (=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)
    (O)=O)c2cc1C; Cc1cc2c(cc1C)N(C3=NC(=O)NC
    (=O)[C@@H]3C2)C[C@@H]([C@@H]([C@@H](COP(
    =O)(O)O)O)O)O; Cc1cc2C[C@H]3C(=O)NC(=O)N
    =C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O
    )=O)c2cc1C    		 [(2~{R},3~{S},4~{S})-5-[(4~{a}~{R})-7,8-dimethyl-2,4-bis(oxidanylidene)-4~{a},5-dihydropyrimido[4,5-b]quinolin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
    6574 5DE
    CHEMBL1230397
    DB03183
    ZINC000000109947    		 2 C14 H17 N3 O2 InChI=1S/C14H17N3O2/c1-4-
    19-14(18)13-9(2)16-17(10(
    13)3)12-7-5-11(15)6-8-12/
    h5-8H,4,15H2,1-3H3;
    FIEYZIRYXYDMSK-UHFFFAOYSA-N    		 CCOC(=O)c1c(C)nn(c1C)c2ccc(N)cc2; O=C(OC
    C)c2c(nn(c1ccc(N)cc1)c2C)C; CCOC(=O)c1c(
    nn(c1C)c2ccc(cc2)N)C    		 1-(4-AMINOPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
    6575 5DF
    CHEMBL3754283
    ZINC000263621211    		 1 C18 H16 N2 O3 S InChI=1S/C18H16N2O3S/c1-2
    4(22,23)16-8-4-13(5-9-16)
    17-10-14(11-20-18(17)19)1
    2-2-6-15(21)7-3-12/h2-11,
    21H,1H3,(H2,19,20);
    XFEKSSMJINNJSX-UHFFFAOYSA-N    		 c1(ccc(cc1)O)c2cc(c(nc2)N)c3ccc(cc3)S(=O
    )(=O)C; CS(=O)(=O)c1ccc(cc1)c2cc(cnc2N)c
    3ccc(cc3)O; C[S](=O)(=O)c1ccc(cc1)c2cc(c
    nc2N)c3ccc(O)cc3    		 4-{6-amino-5-[4-(methylsulfonyl)phenyl]pyridin-3-yl}phenol
    6576 5DG
    ZINC000584904970    		 2 C27 H22 F N O2 InChI=1S/C27H22FNO2/c1-18
    (21-3-2-4-24(17-21)29-23-
    11-9-22(28)10-12-23)27(19
    -5-13-25(30)14-6-19)20-7-
    15-26(31)16-8-20/h2-17,29
    -31H,1H3;
    VYLVDNORDIJWQC-UHFFFAOYSA-N    		 CC(c1cccc(Nc2ccc(F)cc2)c1)=C(c3ccc(O)cc3
    )c4ccc(O)cc4; CC(=C(c1ccc(cc1)O)c2ccc(cc
    2)O)c3cccc(c3)Nc4ccc(cc4)F; C\C(=C(/c1cc
    c(O)cc1)c2ccc(cc2)O)c3cccc(c3)Nc4ccc(F)c
    c4    		 4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}prop-1-ene-1,1-diyl)diphenol
    6577 5DH
    CHEMBL65053    		 2 C21 H15 N O2 InChI=1S/C21H15NO2/c22-14
    -20(15-4-2-1-3-5-15)21(16
    -6-10-18(23)11-7-16)17-8-
    12-19(24)13-9-17/h1-13,23
    -24H;
    PMKMHLVHNOXPOY-UHFFFAOYSA-N    		 Oc1ccc(cc1)C(c2ccc(O)cc2)=C(C#N)c3ccccc3
    ; N#C\C(=C(/c1ccc(O)cc1)c2ccc(cc2)O)c3cc
    ccc3; c1ccc(cc1)C(=C(c2ccc(cc2)O)c3ccc(c
    c3)O)C#N    		 3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile
    6578 5DI
    ZINC000095921363    		 1 C6 H9 F O5 InChI=1S/C6H9FO5/c7-6(2-8
    )5(11)4(10)3(9)1-12-6/h4-
    5,8,10-11H,1-2H2/t4-,5+,6
    +/m1/s1;
    VCJAHEOIRFFLTQ-SRQIZXRXSA-N    		 O=C1C(O)C(O)C(F)(OC1)CO; C1C(=O)C(C(C(O1
    )(CO)F)O)O; OC[C@]1(F)OCC(=O)[C@@H](O)[C
    @@H]1O; C1C(=O)[C@H]([C@@H]([C@@](O1)(CO
    )F)O)O; OC[C]1(F)OCC(=O)[CH](O)[CH]1O    		 alpha-D-threo-hexo-2,5-diulo-2,6-pyranosyl fluoride;
    2-OXO-1,2,DIDEOXY-5F-D-IDOPYRANOSE;
    alpha-D-threo-hexo-2,5-diulo-2,6-syl fluoride;
    D-threo-hexo-2,5-diulo-2,6-syl fluoride;
    threo-hexo-2,5-diulo-2,6-syl fluoride
    6579 5DJ
    CHEMBL415864
    ZINC000013492380    		 2 C20 H16 O2 InChI=1S/C20H16O2/c21-18-
    10-6-16(7-11-18)20(14-15-
    4-2-1-3-5-15)17-8-12-19(2
    2)13-9-17/h1-14,21-22H;
    CKNFKDYCAQZYBQ-UHFFFAOYSA-N    		 c1ccc(cc1)C=C(c2ccc(cc2)O)c3ccc(cc3)O; c
    1c(ccc(c1)O)C(c2ccc(O)cc2)=[C@H]c3ccccc3
    ; Oc1ccc(cc1)C(=Cc2ccccc2)c3ccc(O)cc3    		 4,4'-(2-phenylethene-1,1-diyl)diphenol
    6580 5DK
    ZINC000263620882    		 8 C14 H22 N5 O7 P InChI=1S/C14H22N5O7P/c1-8
    -12(20)10(9(5-18-8)7-26-2
    7(23,24)25)6-19-11(13(21)
    22)3-2-4-17-14(15)16/h5-6
    ,11,20H,2-4,7H2,1H3,(H,21
    ,22)(H4,15,16,17)(H2,23,2
    4,25)/b19-6+/t11-/m1/s1;
    PFHOMURYEGODJI-WZZUDYRYSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CCCNC(=N)N
    )C(=O)O)O; [H]/N=C(\N)/NCCC[C@H](C(=O)O)
    /N=C/c1c(cnc(c1O)C)COP(=O)(O)O; c1(C)ncc
    (c(c1O)/C=N/C(CCCN/C(N)=N)C(O)=O)COP(O)(
    O)=O; Cc1ncc(CO[P](O)(O)=O)c(C=N[C@H](CC
    CNC(N)=N)C(O)=O)c1O; Cc1ncc(CO[P](O)(O)=
    O)c(C=N[CH](CCCNC(N)=N)C(O)=O)c1O    		 (E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-arginine;
    PLP-DArg
    6581 5DL 8 C5 H10 N3 O4 P InChI=1S/C5H10N3O4P/c9-5(
    2-13(10,11)12)1-8-4-6-3-7
    -8/h3-5,9H,1-2H2,(H2,10,1
    1,12)/t5-/m0/s1;
    ZXKJPBBOMRHTCH-YFKPBYRVSA-N    		 c1ncn(n1)CC(CP(=O)(O)O)O; O[CH](Cn1cncn1
    )C[P](O)(O)=O; n1cncn1CC(CP(O)(O)=O)O; O
    [C@@H](Cn1cncn1)C[P](O)(O)=O; c1ncn(n1)C
    [C@@H](CP(=O)(O)O)O    		 [(2S)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid;
    (S)-C348
    6582 5DM
    ZINC000098208515    		 0 C14 H22 N2 O2 S InChI=1S/C14H22N2O2S/c1-1
    9-8-7-13(14(17)18)16-10-1
    2(15)9-11-5-3-2-4-6-11/h2
    -6,12-13,16H,7-10,15H2,1H
    3,(H,17,18)/t12-,13+/m0/s
    1;
    NHMOMUGXIBIDTK-QWHCGFSZSA-N    		 CSCC[CH](NC[CH](N)Cc1ccccc1)C(O)=O; CSCC
    [C@H](C(=O)O)NC[C@H](Cc1ccccc1)N; CSCC[C
    @@H](NC[C@@H](N)Cc1ccccc1)C(O)=O; O=C(O)
    C(NCC(N)Cc1ccccc1)CCSC; CSCCC(C(=O)O)NCC
    (Cc1ccccc1)N    		 N-[(2S)-2-amino-3-phenylpropyl]-D-methionine
    6583 5DN 4 C16 H9 Br F N O2 InChI=1S/C16H9BrFNO2/c17-
    10-4-1-3-9(7-10)14-8-12(1
    6(20)21)11-5-2-6-13(18)15
    (11)19-14/h1-8H,(H,20,21);
    AONAJNHHHRKZDU-UHFFFAOYSA-N    		 OC(c1c3c(nc(c1)c2cc(ccc2)Br)c(F)ccc3)=O;
    OC(=O)c1cc(nc2c(F)cccc12)c3cccc(Br)c3;
    c1cc(cc(c1)Br)c2cc(c3cccc(c3n2)F)C(=O)O    		 2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid
    6584 5DP
    ZINC000058638633    		 1 C27 H46 N2 O16 InChI=1S/C27H46N2O16/c30-
    13-15-20(35)21(36)23(38)2
    7(43-15)45-25-16(14-31)44
    -26(24(39)22(25)37)42-12-
    11-41-10-9-40-8-6-28-17(3
    2)3-1-2-7-29-18(33)4-5-19
    (29)34/h15-16,20-27,30-31
    ,35-39H,1-14H2,(H,28,32)/
    t15-,16-,20+,21-,22-,23+,
    24+,25-,26+,27-/m1/s1;
    GIIWJKKPIBKANP-SLHLUNFVSA-N    		 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OC
    COCCOCCNC(=O)CCCCN3C(=O)CCC3=O)O[CH]2CO)
    [CH](O)[CH](O)[CH]1O; C1CC(=O)N(C1=O)CCC
    CC(=O)NCCOCCOCCOC2C(C(C(C(O2)CO)OC3C(C(C
    (C(O3)CO)O)O)O)O)O; O=C1N(C(=O)CC1)CCCCC
    (=O)NCCOCCOCCOC3OC(C(OC2OC(CO)C(O)C(O)C2
    O)C(O)C3O)CO; C1CC(=O)N(C1=O)CCCCC(=O)NC
    COCCOCCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](
    O2)CO)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](O
    3)CO)O)O)O)O)O; OC[C@H]1O[C@H](O[C@H]2[C
    @H](O)[C@H](O)[C@@H](OCCOCCOCCNC(=O)CCCC
    N3C(=O)CCC3=O)O[C@@H]2CO)[C@@H](O)[C@H](
    O)[C@H]1O    		 5-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-{2-[(4-O-alpha-D-idopyranosyl-alpha-D-mannopyranosyl)oxy]ethoxy}ethoxy)ethyl]pentanamide
    6585 5DQ
    CHEMBL4451596
    ZINC000230472716    		 1 C18 H17 F3 N4 O2 S InChI=1S/C18H17F3N4O2S/c1
    9-18(20,21)12-7-5-11(6-8-
    12)16-23-15-14(9-10-22-17
    (15)24-16)28(26,27)25-13-
    3-1-2-4-13/h5-10,13,25H,1
    -4H2,(H,22,23,24);
    JBHHWVFQIGPHPU-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(cc1)c2[nH]c3c(nccc3[S](=O)
    (=O)NC4CCCC4)n2; c1cc(ccc1c2[nH]c3c(ccnc
    3n2)S(=O)(=O)NC4CCCC4)C(F)(F)F    		 N-CYCLOPENTYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE-7-SULFONAMIDE
    6586 5DR
    CHEMBL1270533
    ZINC000064528196    		 4 C22 H22 N4 O InChI=1S/C22H22N4O/c1-3-1
    9-18(21(23)26-22(24)25-19
    )11-7-10-17-14-16(12-13-2
    0(17)27-2)15-8-5-4-6-9-15
    /h4-6,8-9,12-14H,3,10H2,1
    -2H3,(H4,23,24,25,26);
    LBQMRSNKEUNXMT-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3cccc
    c3; n3c(c(C#CCc2cc(c1ccccc1)ccc2OC)c(nc3
    N)N)CC; CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)
    c3ccccc3    		 6-ethyl-5-[3-(4-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyrimidine-2,4-diamine
    6587 5DS
    ZINC000016051980    		 1 C5 H11 N5 O2 S2 InChI=1S/C5H11N5O2S2/c1-1
    0(2)5-9-8-4(13-5)3(6)14(7
    ,11)12/h3H,6H2,1-2H3,(H2,
    7,11,12)/t3-/m1/s1;
    PBUMATDKSRINDG-GSVOUGTGSA-N    		 CN(C)c1nnc(s1)C(N)S(=O)(=O)N; CN(C)c1nnc
    (s1)[C@H](N)S(=O)(=O)N; O=S(=O)(N)C(c1nn
    c(s1)N(C)C)N; CN(C)c1sc(nn1)[CH](N)[S](N
    )(=O)=O; CN(C)c1sc(nn1)[C@H](N)[S](N)(=O
    )=O    		 (R)-1-AMINO-1-[5-(DIMETHYLAMINO)-1,3,4-THIADIAZOL-2-YL]METHANESULFONAMIDE
    6588 5DT
    ZINC000208994812    		 1 C21 H19 F3 N2 O2 S2 InChI=1S/C21H19F3N2O2S2/c
    22-16-17(23)21(30(25,27)2
    8)19(26-13-15-9-5-2-6-10-
    15)18(24)20(16)29-12-11-1
    4-7-3-1-4-8-14/h1-10,26H,
    11-13H2,(H2,25,27,28);
    WZQASQFQJUZSSE-UHFFFAOYSA-N    		 N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccccc2)c(F)
    c1NCc3ccccc3; c1ccc(cc1)CCSc2c(c(c(c(c2F
    )F)S(=O)(=O)N)NCc3ccccc3)F; Fc1c(c(c(c(c
    1NCc2ccccc2)S(=O)(=O)N)F)F)SCCc3ccccc3    		 2-(benzylamino)-3,5,6-trifluoro-4-[(2-phenylethyl)sulfanyl]benzenesulfonamide
    6589 5DU
    ZINC000209017252    		 4 C17 H17 F3 N2 O3 S2 InChI=1S/C17H17F3N2O3S2/c
    18-12-13(19)17(27(21,24)2
    5)15(14(20)16(12)26-8-7-2
    3)22-11-6-5-9-3-1-2-4-10(
    9)11/h1-4,11,22-23H,5-8H2
    ,(H2,21,24,25)/t11-/m0/s1;
    HYCVHVOZJGSFTR-NSHDSACASA-N    		 Fc1c(c(c(F)c(c1NC2CCc3c2cccc3)S(=O)(=O)N
    )F)SCCO; N[S](=O)(=O)c1c(F)c(F)c(SCCO)c(
    F)c1N[CH]2CCc3ccccc23; N[S](=O)(=O)c1c(F
    )c(F)c(SCCO)c(F)c1N[C@H]2CCc3ccccc23; c1
    ccc2c(c1)CC[C@@H]2Nc3c(c(c(c(c3S(=O)(=O)
    N)F)F)SCCO)F; c1ccc2c(c1)CCC2Nc3c(c(c(c(
    c3S(=O)(=O)N)F)F)SCCO)F    		 2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
    6590 5DV
    ZINC000206268212    		 1 C20 H19 Cl N3 O3 P InChI=1S/C20H19ClN3O3P/c1
    -12-8-13(4-3-7-22)10-15(9
    -12)28(26,27-2)19-16-11-1
    4(21)5-6-17(16)24-18(19)2
    0(23)25/h5-6,8-11,24H,3-4
    H2,1-2H3,(H2,23,25)/t28-/
    m1/s1;
    KJQCBIWCQKNBKR-MUUNZHRXSA-N    		 CO[P@](=O)(c1cc(C)cc(CCC#N)c1)c2c([nH]c3
    ccc(Cl)cc23)C(N)=O; N#CCCc1cc(cc(c1)C)P(
    OC)(=O)c3c2cc(Cl)ccc2nc3C(=O)N; Cc1cc(cc
    (c1)[P@](=O)(c2c3cc(ccc3[nH]c2C(=O)N)Cl)
    OC)CCC#N; CO[P](=O)(c1cc(C)cc(CCC#N)c1)c
    2c([nH]c3ccc(Cl)cc23)C(N)=O; Cc1cc(cc(c1
    )P(=O)(c2c3cc(ccc3[nH]c2C(=O)N)Cl)OC)CCC
    #N    		 methyl (R)-(2-carbamoyl-5-chloro-1H-indol-3-yl)[3-(2-cyanoethyl)-5-methylphenyl]phosphinate
    6591 5DW 0 C11 H11 N O2 InChI=1S/C11H11NO2/c1-2-8
    -3-5-9(6-4-8)7-10(12)11(1
    3)14/h1,3-6,10H,7,12H2,(H
    ,13,14)/t10-/m0/s1;
    PPDNGMUGVMESGE-JTQLQIEISA-N    		 C#Cc1ccc(cc1)CC(C(=O)O)N; C(c1ccc(CC(N)C
    (=O)O)cc1)#C; N[C@@H](Cc1ccc(cc1)C#C)C(O
    )=O; C#Cc1ccc(cc1)C[C@@H](C(=O)O)N; N[CH
    ](Cc1ccc(cc1)C#C)C(O)=O    		 4-ethynyl-L-phenylalanine
    6592 5DX
    ZINC000584904801    		 1 C13 H12 Br N3 O4 InChI=1S/C13H12BrN3O4/c14
    -7-1-3-8(4-2-7)17-9(5-10(
    15)12(18)19)6-11(16-17)13
    (20)21/h1-4,6,10H,5,15H2,
    (H,18,19)(H,20,21)/t10-/m
    1/s1;
    KFJXVGGNUUTBNX-SNVBAGLBSA-N    		 C(O)(C(N)Cc2cc(C(=O)O)nn2c1ccc(Br)cc1)=O
    ; N[C@H](Cc1cc(nn1c2ccc(Br)cc2)C(O)=O)C(
    O)=O; N[CH](Cc1cc(nn1c2ccc(Br)cc2)C(O)=O
    )C(O)=O; c1cc(ccc1n2c(cc(n2)C(=O)O)C[C@H
    ](C(=O)O)N)Br; c1cc(ccc1n2c(cc(n2)C(=O)O
    )CC(C(=O)O)N)Br    		 5-[(2R)-2-amino-2-carboxyethyl]-1-(4-bromophenyl)-1H-pyrazole-3-carboxylic acid
    6593 5DY
    ZINC000584905029    		 1 C16 H18 F N3 O4 InChI=1S/C16H18FN3O4/c17-
    7-1-2-10-3-5-11(6-4-10)20
    -12(8-13(18)15(21)22)9-14
    (19-20)16(23)24/h3-6,9,13
    H,1-2,7-8,18H2,(H,21,22)(
    H,23,24)/t13-/m1/s1;
    XSHSSHMFDKPBFY-CYBMUJFWSA-N    		 NC(C(O)=O)Cc1cc(C(=O)O)nn1c2ccc(cc2)CCCF
    ; N[CH](Cc1cc(nn1c2ccc(CCCF)cc2)C(O)=O)C
    (O)=O; c1cc(ccc1CCCF)n2c(cc(n2)C(=O)O)C[
    C@H](C(=O)O)N; c1cc(ccc1CCCF)n2c(cc(n2)C
    (=O)O)CC(C(=O)O)N; N[C@H](Cc1cc(nn1c2ccc
    (CCCF)cc2)C(O)=O)C(O)=O    		 5-[(2R)-2-amino-2-carboxyethyl]-1-[4-(3-fluoropropyl)phenyl]-1H-pyrazole-3-carboxylic acid
    6594 5DZ
    ZINC000584904776    		 1 C13 H12 F N3 O4 InChI=1S/C13H12FN3O4/c14-
    7-1-3-8(4-2-7)17-9(5-10(1
    5)12(18)19)6-11(16-17)13(
    20)21/h1-4,6,10H,5,15H2,(
    H,18,19)(H,20,21)/t10-/m1
    /s1;
    FSQWUEIVHBDCAC-SNVBAGLBSA-N    		 N[CH](Cc1cc(nn1c2ccc(F)cc2)C(O)=O)C(O)=O
    ; c1cc(ccc1n2c(cc(n2)C(=O)O)CC(C(=O)O)N)
    F; c1cc(ccc1n2c(cc(n2)C(=O)O)C[C@H](C(=O
    )O)N)F; N[C@H](Cc1cc(nn1c2ccc(F)cc2)C(O)
    =O)C(O)=O; C(O)(=O)C(N)Cc2cc(C(=O)O)nn2c
    1ccc(F)cc1    		 5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid
    6595 5E0
    ZINC000584904808    		 1 C13 H13 N3 O4 InChI=1S/C13H13N3O4/c14-1
    0(12(17)18)6-9-7-11(13(19
    )20)15-16(9)8-4-2-1-3-5-8
    /h1-5,7,10H,6,14H2,(H,17,
    18)(H,19,20)/t10-/m1/s1;
    MAXWODHGWOEWBN-SNVBAGLBSA-N    		 c1ccc(cc1)n2c(cc(n2)C(=O)O)C[C@H](C(=O)O
    )N; c1c(cccc1)n2c(CC(N)C(O)=O)cc(C(=O)O)
    n2; N[CH](Cc1cc(nn1c2ccccc2)C(O)=O)C(O)=
    O; c1ccc(cc1)n2c(cc(n2)C(=O)O)CC(C(=O)O)
    N; N[C@H](Cc1cc(nn1c2ccccc2)C(O)=O)C(O)=
    O    		 5-[(2R)-2-amino-2-carboxyethyl]-1-phenyl-1H-pyrazole-3-carboxylic acid
    6596 5E1
    ZINC000000035843    		 2 C16 H10 Br N O2 InChI=1S/C16H10BrNO2/c17-
    11-5-3-4-10(8-11)15-9-13(
    16(19)20)12-6-1-2-7-14(12
    )18-15/h1-9H,(H,19,20);
    KBIDGMKRLPPRNG-UHFFFAOYSA-N    		 Brc1cccc(c1)c2cc(c3c(n2)cccc3)C(O)=O; c1
    ccc2c(c1)c(cc(n2)c3cccc(c3)Br)C(=O)O; OC
    (=O)c1cc(nc2ccccc12)c3cccc(Br)c3    		 2-(3-bromophenyl)quinoline-4-carboxylic acid
    6597 5E2
    ZINC000006330695    		 1 C16 H9 Br Cl N O2 InChI=1S/C16H9BrClNO2/c17
    -10-3-1-2-9(6-10)15-8-13(
    16(20)21)12-7-11(18)4-5-1
    4(12)19-15/h1-8H,(H,20,21
    );
    UEYRXZBCYPCXSJ-UHFFFAOYSA-N    		 OC(=O)c1cc(nc2ccc(Cl)cc12)c3cccc(Br)c3;
    c1cc(cc(c1)Br)c2cc(c3cc(ccc3n2)Cl)C(=O)O
    ; c2(C(O)=O)cc(c1cc(ccc1)Br)nc3ccc(Cl)cc
    23    		 2-(3-bromophenyl)-6-chloroquinoline-4-carboxylic acid
    6598 5E3 1 C17 H18 N2 O5 S InChI=1S/C17H18N2O5S/c1-4
    -12-11-9-13(16(23-3)10-15
    (11)24-18-12)19-25(20,21)
    17-8-6-5-7-14(17)22-2/h5-
    10,19H,4H2,1-3H3;
    LPTBAUWFDDBHKH-UHFFFAOYSA-N    		 CCc1c2cc(c(cc2on1)OC)NS(=O)(=O)c3ccccc3O
    C; CCc1noc2cc(OC)c(N[S](=O)(=O)c3ccccc3O
    C)cc12    		 ~{N}-(3-ethyl-6-methoxy-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide
    6599 5E4
    CHEMBL23827
    ZINC000021999412    		 3 C13 H10 Br N O2 InChI=1S/C13H10BrNO2/c14-
    9-4-3-5-10(8-9)15-12-7-2-
    1-6-11(12)13(16)17/h1-8,1
    5H,(H,16,17);
    IRGQJNUPNQPHQP-UHFFFAOYSA-N    		 OC(=O)c1ccccc1Nc2cc(Br)ccc2; OC(=O)c1ccc
    cc1Nc2cccc(Br)c2; c1ccc(c(c1)C(=O)O)Nc2c
    ccc(c2)Br    		 2-[(3-bromophenyl)amino]benzoic acid
    6600 5E5
    CHEMBL3634786
    ZINC000205263799    		 1 C12 H10 N4 InChI=1S/C12H10N4/c1-8-10
    -5-11(9-3-2-4-13-6-9)14-7
    -12(10)16-15-8/h2-7H,1H3,
    (H,15,16);
    UQUBWQXJXQJXPB-UHFFFAOYSA-N    		 Cc1[nH]nc2cnc(cc12)c3cccnc3; c1c3c(nnc3c
    nc1c2cnccc2)C; Cc1c2cc(ncc2n[nH]1)c3cccn
    c3    		 3-methyl-5-(pyridin-3-yl)-2H-pyrazolo[3,4-c]pyridine
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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