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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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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    46401 WWT 1 C10 H12 N4 O2 InChI=1S/C10H12N4O2/c1-2-
    4-12-9(15)6-3-5-11-8-7(6)
    13-10(16)14-8/h3,5H,2,4H2
    ,1H3,(H,12,15)(H2,11,13,1
    4,16);
    JAOVHLJGWXTEMD-UHFFFAOYSA-N    		 CCCNC(=O)c1ccnc2[NH]c(O)nc12; CCCNC(=O)c
    1ccnc2c1nc([nH]2)O; CCCNC(=O)c1ccnc2[nH]
    c(O)nc12    		 2-hydroxy-N-propyl-3H-imidazo[4,5-b]pyridine-7-carboxamide
    46402 WWU
    CHEMBL5404655    		 1 C38 H42 N10 O9 InChI=1S/C38H42N10O9/c1-6
    -23-31(56-19(3)41-23)35(5
    2)45-37-43-25-15-21(33(39
    )50)17-27(54-5)29(25)47(3
    7)11-8-9-12-48-30-26(16-2
    2(34(40)51)18-28(30)55-14
    -10-13-49)44-38(48)46-36(
    53)32-24(7-2)42-20(4)57-3
    2/h8-9,15-18,49H,6-7,10-1
    4H2,1-5H3,(H2,39,50)(H2,4
    0,51)(H,43,45,52)(H,44,46
    ,53)/b9-8+;
    KOGNEAQPTHRJQM-CMDGGOBGSA-N    		 CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2C/C=C
    /Cn4c5c(cc(cc5OCCCO)C(=O)N)nc4NC(=O)c6c(
    nc(o6)C)CC)OC)C(=O)N; CCc1nc(C)oc1C(=O)N
    c1nc2cc(cc(OCCCO)c2n1C\C=C\Cn1c2c(OC)cc(
    cc2nc1NC(=O)c1oc(C)nc1CC)C(N)=O)C(N)=O;
    CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CC
    n4c5c(cc(cc5OCCCO)C(=O)N)nc4NC(=O)c6c(nc
    (o6)C)CC)OC)C(=O)N; CCc1nc(C)oc1C(=O)Nc2
    nc3cc(cc(OC)c3n2CC=CCn4c(NC(=O)c5oc(C)nc
    5CC)nc6cc(cc(OCCCO)c46)C(N)=O)C(N)=O; CC
    c1nc(C)oc1C(=O)Nc2nc3cc(cc(OC)c3n2C/C=C/
    Cn4c(NC(=O)c5oc(C)nc5CC)nc6cc(cc(OCCCO)c
    46)C(N)=O)C(N)=O    		 1-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazole-5-carboxamide
    46403 WWV
    CHEMBL1615280    		 1 C16 H19 N3 O3 S InChI=1S/C16H19N3O3S/c1-1
    1(2)14-5-3-4-6-15(14)19-1
    6(20)18-12-7-9-13(10-8-12
    )23(17,21)22/h3-11H,1-2H3
    ,(H2,17,21,22)(H2,18,19,2
    0);
    NCAVVYYIUQIEED-UHFFFAOYSA-N    		 CC(C)c1ccccc1NC(=O)Nc2ccc(cc2)S(=O)(=O)N
    ; CC(C)c1ccccc1NC(=O)Nc2ccc(cc2)[S](N)(=
    O)=O; O=S(=O)(N)c2ccc(NC(=O)Nc1ccccc1C(C
    )C)cc2    		 4-({[2-(1-methylethyl)phenyl]carbamoyl}amino)benzenesulfonamide
    46404 WWX
    ZINC000231128583    		 11 C22 H21 F3 N2 O6 S2 InChI=1S/C22H21F3N2O6S2/c
    23-15-16(24)22(34(30,31)1
    2-11-28)19(17(25)21(15)35
    (26,32)33)27-18(13-7-3-1-
    4-8-13)20(29)14-9-5-2-6-1
    0-14/h1-10,18,20,27-29H,1
    1-12H2,(H2,26,32,33)/t18-
    ,20+/m1/s1;
    ZOZJONWJZVJBCD-QUCCMNQESA-N    		 c1ccc(cc1)[C@H]([C@H](c2ccccc2)O)Nc3c(c(
    c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F; N[S
    ](=O)(=O)c1c(F)c(F)c(c(N[CH]([CH](O)c2cc
    ccc2)c3ccccc3)c1F)[S](=O)(=O)CCO; N[S](=
    O)(=O)c1c(F)c(F)c(c(N[C@@H]([C@@H](O)c2c
    cccc2)c3ccccc3)c1F)[S](=O)(=O)CCO; O=S(=
    O)(c3c(F)c(F)c(c(F)c3NC(c1ccccc1)C(O)c2c
    cccc2)S(=O)(=O)N)CCO; c1ccc(cc1)C(C(c2cc
    ccc2)O)Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=
    O)(=O)N)F    		 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
    46405 WWZ
    CHEMBL1615281
    DB18815
    ZINC000001752601    		 4 C13 H12 F N3 O3 S InChI=1S/C13H12FN3O3S/c14
    -9-1-3-10(4-2-9)16-13(18)
    17-11-5-7-12(8-6-11)21(15
    ,19)20/h1-8H,(H2,15,19,20
    )(H2,16,17,18);
    YJQZNWPYLCNRLP-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
    ; O=S(=O)(N)c2ccc(NC(=O)Nc1ccc(F)cc1)cc2
    ; c1cc(ccc1NC(=O)Nc2ccc(cc2)S(=O)(=O)N)F    		 4-{[(4-fluorophenyl)carbamoyl]amino}benzenesulfonamide
    46406 WX0
    CHEMBL5563999    		 1 C23 H22 F3 N5 O InChI=1S/C23H22F3N5O/c1-1
    3-9-22(10-13,21-29-27-12-
    31(21)3)15-6-4-5-14(7-15)
    16-8-17-18(23(24,25)26)11
    -30(2)19(17)28-20(16)32/h
    4-8,11-13H,9-10H2,1-3H3,(
    H,28,32)/t13-,22+;
    QPXAPWFYSQHTAQ-NHPVSCMHSA-N    		 CC1CC(C1)(c2cccc(c2)C3=Cc4c(cn(c4NC3=O)C
    )C(F)(F)F)c5nncn5C; C[CH]1C[C](C1)(c2ccc
    c(c2)C3=Cc4c(NC3=O)n(C)cc4C(F)(F)F)c5nnc
    n5C; C[C@@H]1C[C@](C1)(c2cccc(c2)C3=Cc4c
    (NC3=O)n(C)cc4C(F)(F)F)c5nncn5C    		 1-methyl-5-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-(trifluoromethyl)-7H-pyrrolo[2,3-b]pyridin-6-one
    46407 WX4
    CHEMBL5442523    		 1 C14 H17 N7 O InChI=1S/C14H17N7O/c22-8-
    10-6-21(19-18-10)11-2-1-5
    -20(7-11)14-12-3-4-15-13(
    12)16-9-17-14/h3-4,6,9,11
    ,22H,1-2,5,7-8H2,(H,15,16
    ,17)/t11-/m1/s1;
    ASNUGOSBOWLSJV-LLVKDONJSA-N    		 c1c[nH]c2c1c(ncn2)N3CCCC(C3)n4cc(nn4)CO;
    C3CN(c2c1ccnc1ncn2)CC(C3)n4cc(CO)nn4; c
    1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)n4cc(nn4)
    CO; OCc1cn(nn1)[CH]2CCCN(C2)c3ncnc4[nH]c
    cc34; OCc1cn(nn1)[C@@H]2CCCN(C2)c3ncnc4[
    nH]ccc34    		 {1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol
    46408 WX5
    ZINC000584905743    		 1 C26 H35 Cl N6 O5 S InChI=1S/C26H35ClN6O5S/c2
    7-21-11-10-19(16-34)20(14
    -21)15-31-24(35)23-9-5-13
    -33(23)25(36)22(8-4-12-30
    -26(28)29)32-39(37,38)17-
    18-6-2-1-3-7-18/h1-3,6-7,
    10-11,14,22-23,32,34H,4-5
    ,8-9,12-13,15-17H2,(H,31,
    35)(H4,28,29,30)/t22-,23+
    /m1/s1;
    LWHZTVPXBHYWTP-PKTZIBPZSA-N    		 c1ccc(cc1)CS(=O)(=O)NC(CCCNC(=N)N)C(=O)N
    2CCCC2C(=O)NCc3cc(ccc3CO)Cl; [H]/N=C(\N)
    /NCCC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(c
    cc2CO)Cl)NS(=O)(=O)Cc3ccccc3; NC(=N)NCCC
    [CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH
    ]2C(=O)NCc3cc(Cl)ccc3CO; NC(=N)NCCC[C@@H
    ](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2
    C(=O)NCc3cc(Cl)ccc3CO    		 (2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
    46409 WX6 1 C13 H16 N4 O2 InChI=1S/C13H16N4O2/c18-1
    2(17-7-3-1-2-4-8-17)9-5-6
    -14-11-10(9)15-13(19)16-1
    1/h5-6H,1-4,7-8H2,(H2,14,
    15,16,19);
    VRIFLYXZFJUMPV-UHFFFAOYSA-N    		 O=C(c1ccnc2[NH]c(O)nc21)N1CCCCCC1; c1cnc
    2c(c1C(=O)N3CCCCCC3)nc([nH]2)O; Oc1[nH]c
    2nccc(C(=O)N3CCCCCC3)c2n1    		 (azepan-1-yl)(2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)methanone
    46410 WX7 1 C13 H14 N6 O2 InChI=1S/C13H14N6O2/c20-1
    3-18-17-12(21-13)8-2-1-5-
    19(6-8)11-9-3-4-14-10(9)1
    5-7-16-11/h3-4,7-8H,1-2,5
    -6H2,(H,18,20)(H,14,15,16
    )/t8-/m1/s1;
    FSJZPCQWTVULBE-MRVPVSSYSA-N    		 c1c[nH]c2c1c(ncn2)N3CCCC(C3)C4=NNC(=O)O4
    ; c1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)C4=NNC
    (=O)O4; O=C1NN=C(O1)[CH]2CCCN(C2)c3ncnc4
    [nH]ccc34; C4N(c2c1c(ncc1)ncn2)CC(C3=NNC
    (O3)=O)CC4; O=C1NN=C(O1)[C@@H]2CCCN(C2)c
    3ncnc4[nH]ccc34    		 5-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one
    46411 WX8
    CHEMBL5399999    		 1 C36 H39 N11 O8 InChI=1S/C36H39N11O8/c1-5
    -22-28(54-18(3)40-22)33(5
    1)44-35-42-24-14-20(30(37
    )49)16-26(53-13-9-12-48)2
    7(24)46(35)10-7-8-11-47-3
    2-25(15-21(17-39-32)31(38
    )50)43-36(47)45-34(52)29-
    23(6-2)41-19(4)55-29/h7-8
    ,14-17,48H,5-6,9-13H2,1-4
    H3,(H2,37,49)(H2,38,50)(H
    ,42,44,51)(H,43,45,52)/b8
    -7+;
    BSDFGBNCRMMRDC-BQYQJAHWSA-N    		 CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CC
    n4c5c(cc(cn5)C(=O)N)nc4NC(=O)c6c(nc(o6)C
    )CC)OCCCO)C(=O)N; CCc1c(oc(n1)C)C(=O)Nc2
    nc3cc(cc(c3n2C/C=C/Cn4c5c(cc(cn5)C(=O)N)
    nc4NC(=O)c6c(nc(o6)C)CC)OCCCO)C(=O)N; CC
    c1nc(C)oc1C(=O)Nc2nc3cc(cnc3n2C\C=C\Cn4c
    (NC(=O)c5oc(C)nc5CC)nc6cc(cc(OCCCO)c46)C
    (N)=O)C(N)=O; CCc1nc(C)oc1C(=O)Nc1nc2cc(
    cnc2n1C\C=C\Cn1c2c(OCCCO)cc(cc2nc1NC(=O)
    c1oc(C)nc1CC)C(N)=O)C(N)=O; CCc1nc(C)oc1
    C(=O)Nc2nc3cc(cnc3n2CC=CCn4c(NC(=O)c5oc(
    C)nc5CC)nc6cc(cc(OCCCO)c46)C(N)=O)C(N)=O    		 3-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-3H-imidazo[4,5-b]pyridine-6-carboxamide
    46412 WX9
    CHEMBL5565433    		 1 C26 H27 F3 N6 O InChI=1S/C26H27F3N6O/c1-1
    6-10-25(11-16,24-32-30-15
    -33(24)3)20-7-5-6-18(8-20
    )22-9-21(26(27,28)29)14-3
    5(23(22)36)17(2)19-12-31-
    34(4)13-19/h5-9,12-17H,10
    -11H2,1-4H3/t16-,17-,25+/
    m0/s1;
    QRNMXYQPWPALPI-XOWTYJCDSA-N    		 C[CH]1C[C](C1)(c2cccc(c2)C3=CC(=CN([CH](
    C)c4cnn(C)c4)C3=O)C(F)(F)F)c5nncn5C; CC1
    CC(C1)(c2cccc(c2)C3=CC(=CN(C3=O)C(C)c4cn
    n(c4)C)C(F)(F)F)c5nncn5C; CC1CC(C1)(c2cc
    cc(c2)C3=CC(=CN(C3=O)[C@@H](C)c4cnn(c4)C
    )C(F)(F)F)c5nncn5C; C[C@@H]1C[C@](C1)(c2
    cccc(c2)C3=CC(=CN([C@@H](C)c4cnn(C)c4)C3
    =O)C(F)(F)F)c5nncn5C    		 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one
    46413 WXA 1 C14 H20 N4 O2 S InChI=1S/C14H20N4O2S/c1-3
    -10-7-15-13-12(10)14(17-9
    -16-13)18-6-4-5-11(8-18)2
    1(2,19)20/h7,9,11H,3-6,8H
    2,1-2H3,(H,15,16,17)/t11-
    /m1/s1;
    KOOLXXAPHSXXFR-LLVKDONJSA-N    		 CCc1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)S(=O)(
    =O)C; CCc1c[nH]c2ncnc(N3CCC[CH](C3)[S](C
    )(=O)=O)c12; CCc1c[nH]c2ncnc(N3CCC[C@H](
    C3)[S](C)(=O)=O)c12; C1CCC(CN1c3c2c(CC)c
    nc2ncn3)S(C)(=O)=O; CCc1c[nH]c2c1c(ncn2)
    N3CCCC(C3)S(=O)(=O)C    		 5-ethyl-4-[(3R)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
    46414 WXB 1 C14 H16 N4 O3 InChI=1S/C14H16N4O3/c19-1
    2-10-7-9(8-15-11(10)16-14
    (21)17-12)13(20)18-5-3-1-
    2-4-6-18/h7-8H,1-6H2,(H2,
    15,16,17,19,21);
    CEJLELZDXLZHDJ-UHFFFAOYSA-N    		 O=C1NC(=O)c2cc(cnc2N1)C(=O)N3CCCCCC3; O=
    C(c1cc2C(=O)NC(=O)Nc2nc1)N1CCCCCC1; c1c(
    cnc2c1C(=O)NC(=O)N2)C(=O)N3CCCCCC3    		 6-(azepane-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
    46415 WXC
    ZINC000004342570    		 2 C8 H9 N3 O InChI=1S/C8H9N3O/c9-8-10-
    4-5-6(11-8)2-1-3-7(5)12/h
    4H,1-3H2,(H2,9,10,11);
    ZXWJMLMXKMSYTP-UHFFFAOYSA-N    		 c1c2c(nc(n1)N)CCCC2=O; Nc1ncc2C(=O)CCCc2
    n1    		 2-azanyl-7,8-dihydro-6~{H}-quinazolin-5-one
    46416 WXD 1 C14 H20 N4 O2 S InChI=1S/C14H20N4O2S/c1-3
    -10-7-15-13-12(10)14(17-9
    -16-13)18-6-4-5-11(8-18)2
    1(2,19)20/h7,9,11H,3-6,8H
    2,1-2H3,(H,15,16,17)/t11-
    /m0/s1;
    KOOLXXAPHSXXFR-NSHDSACASA-N    		 CCc1c[nH]c2ncnc(N3CCC[CH](C3)[S](C)(=O)=
    O)c12; CCc1c[nH]c2c1c(ncn2)N3CCC[C@@H](C
    3)S(=O)(=O)C; CCc1c[nH]c2ncnc(N3CCC[C@@H
    ](C3)[S](C)(=O)=O)c12; c3(N1CCCC(C1)S(C)
    (=O)=O)c2c(CC)cnc2ncn3; CCc1c[nH]c2c1c(n
    cn2)N3CCCC(C3)S(=O)(=O)C    		 5-ethyl-4-[(3S)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
    46417 WXE 2 C34 H59 N O15 InChI=1S/C34H59NO15/c1-5-
    6-9-20(3)32(50-31(44)17-2
    3(34(47)48)15-29(41)42)27
    (49-30(43)16-22(33(45)46)
    14-28(39)40)13-19(2)12-24
    (36)10-7-8-11-25(37)18-26
    (38)21(4)35/h19-27,32,36-
    38H,5-18,35H2,1-4H3,(H,39
    ,40)(H,41,42)(H,45,46)(H,
    47,48)/t19-,20-,21-,22+,2
    3-,24-,25-,26+,27+,32-/m0
    /s1;
    UVBUBMSSQKOIBE-LCNLPXMLSA-N    		 CCCC[C@H](C)[C@@H]([C@@H](C[C@@H](C)C[C@
    H](CCCC[C@@H](C[C@H]([C@H](C)N)O)O)O)OC(
    =O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@H](C
    C(=O)O)C(=O)O; CCCC[CH](C)[CH](OC(=O)C[C
    H](CC(O)=O)C(O)=O)[CH](C[CH](C)C[CH](O)C
    CCC[CH](O)C[CH](O)[CH](C)N)OC(=O)C[CH](C
    C(O)=O)C(O)=O; CCCCC(C)C(C(CC(C)CC(CCCCC
    (CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)
    OC(=O)CC(CC(=O)O)C(=O)O; CCCC[C@H](C)[C@
    H](OC(=O)C[C@H](CC(O)=O)C(O)=O)[C@@H](C[
    C@@H](C)C[C@@H](O)CCCC[C@H](O)C[C@@H](O)
    [C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O    		 Macrofusine;
    (2R)-2-[2-[(5S,6S,7R,9S,11S,16S,18R,19S)-19-azanyl-6-[(3S)-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid;
    Fumonisin b1
    46418 WXF 1 C12 H14 N4 O3 InChI=1S/C12H14N4O3/c1-7-
    6-16(4-5-19-7)11(17)8-2-3
    -13-10-9(8)14-12(18)15-10
    /h2-3,7H,4-6H2,1H3,(H2,13
    ,14,15,18)/t7-/m1/s1;
    HZXBKRVXTGQUNC-SSDOTTSWSA-N    		 CC1CN(CCO1)C(=O)c1ccnc2[NH]c(O)nc21; CC1
    CN(CCO1)C(=O)c2ccnc3c2nc([nH]3)O; C[C@@H
    ]1CN(CCO1)C(=O)c2ccnc3c2nc([nH]3)O; C[CH
    ]1CN(CCO1)C(=O)c2ccnc3[nH]c(O)nc23; C[C@
    @H]1CN(CCO1)C(=O)c2ccnc3[nH]c(O)nc23    		 (2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)[(2R)-2-methylmorpholin-4-yl]methanone
    46419 WXG 1 C11 H13 N5 O S InChI=1S/C11H13N5OS/c17-8
    -2-1-3-16(8)4-5-18-11-9-1
    0(13-6-12-9)14-7-15-11/h6
    -7H,1-5H2,(H,12,13,14,15);
    OYAIJZAKIFCNCV-UHFFFAOYSA-N    		 O=C1CCCN1CCSc2ncnc3[nH]cnc23; c1[nH]c2c(
    n1)c(ncn2)SCCN3CCCC3=O; c1(ncnc2ncnc12)S
    CCN3C(=O)CCC3    		 1-{2-[(9H-purin-6-yl)sulfanyl]ethyl}pyrrolidin-2-one
    46420 WXH
    CHEMBL5570377    		 2 C19 H17 F3 N4 O S InChI=1S/C19H17F3N4OS/c20
    -19(21,22)10-25-18(27)16-
    6-14(9-28-16)13-4-12-5-15
    (26-17(12)24-8-13)11-2-1-
    3-23-7-11/h2,4-6,8-9,23H,
    1,3,7,10H2,(H,24,26)(H,25
    ,27);
    BEWNDCDAXDFYBH-UHFFFAOYSA-N    		 FC(F)(F)CNC(=O)c1scc(c1)c2cnc3[nH]c(cc3c
    2)C4=CCCNC4; FC(F)(F)CNC(=O)c1cc(cs1)c1c
    nc2[NH]c(cc2c1)C1=CCCNC1; c1c2cc([nH]c2n
    cc1c3cc(sc3)C(=O)NCC(F)(F)F)C4=CCCNC4    		 (4P)-4-[(2P)-2-(1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
    46421 WXJ 1 C14 H12 N6 O InChI=1S/C14H12N6O/c15-7-
    10-1-3-11(4-2-10)21-6-5-2
    0-9-19-13(16)12-14(20)18-
    8-17-12/h1-4,8-9H,5-6,16H
    2;
    CBAGAAVPVKUMPM-UHFFFAOYSA-N    		 Nc1ncn(CCOc2ccc(cc2)C#N)c3ncnc13; c1cc(c
    cc1C#N)OCCn2cnc(c-3ncnc23)N; c3c(OCCN1C=
    2C(=C(N)N=C1)N=CN=2)ccc(c3)C#N    		 4-[2-(6-amino-3H-purin-3-yl)ethoxy]benzonitrile
    46422 WXK 1 C11 H12 N4 O4 S InChI=1S/C11H12N4O4S/c1-1
    1(2-3-11)15-20(18,19)6-4-
    7-8(12-5-6)13-10(17)14-9(
    7)16/h4-5,15H,2-3H2,1H3,(
    H2,12,13,14,16,17);
    CSGYXQGPYNFEFB-UHFFFAOYSA-N    		 CC1(CC1)N[S](=O)(=O)c2cnc3NC(=O)NC(=O)c3
    c2; CC1(CC1)NS(=O)(=O)c1cnc2NC(=O)NC(=O)
    c2c1; CC1(CC1)NS(=O)(=O)c2cc3c(nc2)NC(=O
    )NC3=O    		 N-(1-methylcyclopropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-sulfonamide
    46423 WXL
    CHEMBL5424854    		 1 C18 H19 Cl N6 O4 P InChI=1S/C18H18ClN6O4P/c1
    9-12-3-4-14-11(7-12)8-13(
    21-14)9-25-10-24(5-1-2-6-
    30(27,28)29)16-15(25)17(2
    6)23-18(20)22-16/h1-4,7-8
    ,10,21H,5-6,9H2,(H4-,20,2
    2,23,26,27,28,29)/p+1/b2-
    1-;
    JSTMWLOUXSFOCX-UPHRSURJSA-O    		 NC1=Nc2c(n(Cc3[nH]c4ccc(Cl)cc4c3)c[n+]2C
    \C=C/C[P](O)(O)=O)C(=O)N1; c1cc2c(cc1Cl)
    cc([nH]2)Cn3c[n+](c4c3C(=O)NC(=N4)N)CC=C
    CP(=O)(O)O; NC1=Nc2c(n(Cc3[nH]c4ccc(Cl)c
    c4c3)c[n+]2CC=CC[P](O)(O)=O)C(=O)N1; O=P
    (O)(O)C\C=C/C[n+]1cn(Cc2cc3cc(Cl)ccc3[NH
    ]2)c2C(=O)NC(N)=Nc21; c1cc2c(cc1Cl)cc([n
    H]2)Cn3c[n+](c4c3C(=O)NC(=N4)N)C/C=C\CP(
    =O)(O)O    		 [(~{Z})-4-[2-azanyl-7-[(5-chloranyl-1~{H}-indol-2-yl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]but-2-enyl]phosphonic acid
    46424 WXM 2 C12 H17 B N O6 S InChI=1S/C12H17BNO6S/c15-
    11(7-9-2-1-5-21-9)14-10-4
    -3-8(6-12(16)17)20-13(10,
    18)19/h1-2,5,8,10,18-19H,
    3-4,6-7H2,(H,14,15)(H,16,
    17)/q-1/t8-,10-/m0/s1;
    ZHOJKQMRDCUTLH-WPRPVWTQSA-N    		 [B-]1(C(CCC(O1)CC(=O)O)NC(=O)Cc2cccs2)(O
    )O; OC(=O)C[CH]1CC[CH](NC(=O)Cc2sccc2)[B
    -](O)(O)O1; [B-]1([C@H](CC[C@H](O1)CC(=O
    )O)NC(=O)Cc2cccs2)(O)O; OC(=O)C[C@@H]1CC
    [C@H](NC(=O)Cc2sccc2)[B-](O)(O)O1    		 2-[(3~{R},6~{S})-2,2-bis(oxidanyl)-3-(2-thiophen-2-ylethanoylamino)-1-oxa-2-boranuidacyclohex-6-yl]ethanoic acid
    46425 WXN 1 C20 H31 N3 InChI=1S/C20H31N3/c1-21-1
    9-11-7-10-18-17(14-22-20(
    18)19)15-23(2)13-12-16-8-
    5-3-4-6-9-16/h7,10-11,14,
    16,21-22H,3-6,8-9,12-13,1
    5H2,1-2H3;
    BPPWCTYSUCXUIN-UHFFFAOYSA-N    		 CNc1cccc2c1[nH]cc2CN(C)CCC3CCCCCC3; CNc1
    cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12    		 3-(((2-cycloheptylethyl)(methyl)amino)methyl)-N-methyl-1H-indol-7-amine;
    3-[[2-cycloheptylethyl(methyl)amino]methyl]-N-methyl-1H-indol-7-amine
    46426 WXO 1 C13 H16 N4 O4 S InChI=1S/C13H16N4O4S/c18-
    12-10-7-9(8-14-11(10)15-1
    3(19)16-12)22(20,21)17-5-
    3-1-2-4-6-17/h7-8H,1-6H2,
    (H2,14,15,16,18,19);
    LLNQFWFHQRNMTN-UHFFFAOYSA-N    		 O=C1NC(=O)c2cc(cnc2N1)[S](=O)(=O)N3CCCCC
    C3; c1c(cnc2c1C(=O)NC(=O)N2)S(=O)(=O)N3C
    CCCCC3; O=S(=O)(c1cc2C(=O)NC(=O)Nc2nc1)N
    1CCCCCC1    		 6-(azepane-1-sulfonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
    46427 WXP 5 C38 H24 Fe N4 InChI=1S/C38H24N4.Fe/c1-4
    -10-25(11-5-1)36-30-18-16
    -28(39-30)24-29-17-19-31(
    40-29)37(26-12-6-2-7-13-2
    6)33-21-23-35(42-33)38(27
    -14-8-3-9-15-27)34-22-20-
    32(36)41-34;/h1-24H;/q-2;
    +2/b28-24-,29-24-,36-30-,
    36-32-,37-31-,37-33-,38-3
    4-,38-35-;;
    RLGQLJRFCYPMST-ZBSPJBKZSA-N    		 c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C
    =C8[N]5=C(C=C8)C(=C9N6C(=C4c1ccccc1)C=C9
    )c1ccccc1; [Fe]1n2c3ccc2C(=C4C=CC(=N4)C(
    =C5C=CC(=C(c6ccccc6)C7=NC(=C3)C=C7)[N]15
    )c8ccccc8)c9ccccc9; [Fe]1n2c3ccc2C(=C4C=
    CC(=N4)C(=C5C=CC(=C(c6ccccc6)C7=NC(=C3)C
    =C7)[N@]15)c8ccccc8)c9ccccc9    		 5,10,15-Triphenylporphyrin cpntaining FE
    46428 WXQ 2 C23 H21 N5 O2 InChI=1S/C23H21N5O2/c1-4-
    18(29)27-16-9-5-15(6-10-1
    6)21-19(14-7-11-17(30-3)1
    2-8-14)20-22(24)25-13-26-
    23(20)28(21)2/h4-13H,1H2,
    2-3H3,(H,27,29)(H2,24,25,
    26);
    PVEZIQYTTJVILM-UHFFFAOYSA-N    		 C=CC(=O)Nc1ccc(cc1)c1c(c2c(N)ncnc2n1C)c1
    ccc(OC)cc1; COc1ccc(cc1)c2c(n(C)c3ncnc(N
    )c23)c4ccc(NC(=O)C=C)cc4; Cn1c(c(c2c1ncn
    c2N)c3ccc(cc3)OC)c4ccc(cc4)NC(=O)C=C    		 N-{4-[4-amino-5-(4-methoxyphenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}prop-2-enamide
    46429 WXR 1 C21 H31 N3 O InChI=1S/C21H31N3O/c1-23(
    13-12-17-8-5-3-4-6-9-17)1
    5-18-14-22-21-19(18)10-7-
    11-20(21)24(2)16-25/h7,10
    -11,14,16-17,22H,3-6,8-9,
    12-13,15H2,1-2H3;
    QISLTHXRTOUKIF-UHFFFAOYSA-N    		 CN(CCC1CCCCCC1)Cc2c[nH]c3c2cccc3N(C)C=O;
    CN(CCC1CCCCCC1)Cc2c[nH]c3c(cccc23)N(C)C
    =O    		 N-[3-[[2-cycloheptylethyl(methyl)amino]methyl]-1H-indol-7-yl]-N-methyl-methanamide
    46430 WXS
    ZINC000222377450    		 1 C10 H8 N4 O3 S InChI=1S/C10H8N4O3S/c1-5-
    6(17-10(15)16-5)2-18-9-7-
    8(12-3-11-7)13-4-14-9/h3-
    4H,2H2,1H3,(H,11,12,13,14
    );
    IKONPSAKEQUJQO-UHFFFAOYSA-N    		 CC1=C(OC(=O)O1)CSc2c3c([nH]cn3)ncn2; CC1
    =C(CSc2ncnc3[nH]cnc23)OC(=O)O1; c2(c1c(n
    cn1)ncn2)SCC3=C(C)OC(=O)O3    		 4-methyl-5-{[(9H-purin-6-yl)sulfanyl]methyl}-2H-1,3-dioxol-2-one
    46431 WXT 1 C16 H24 N6 O InChI=1S/C16H24N6O/c1-10(
    2)11(7-17-15(23)16(3)5-4-
    6-16)22-14-12-13(19-8-18-
    12)20-9-21-14/h8-11H,4-7H
    2,1-3H3,(H,17,23)(H2,18,1
    9,20,21,22)/t11-/m1/s1;
    RZITUVZKCFWKQP-LLVKDONJSA-N    		 CC(C)C(CNC(=O)C1(CCC1)C)Nc2c3c([nH]cn3)n
    cn2; CC(C)[C@@H](CNC(=O)C1(CCC1)C)Nc2c3c
    ([nH]cn3)ncn2; CC(C)[C@@H](CNC(=O)C1(C)C
    CC1)Nc2ncnc3[nH]cnc23; CC1(CCC1)C(=O)NCC
    (Nc1ncnc2[NH]cnc21)C(C)C; CC(C)[CH](CNC(
    =O)C1(C)CCC1)Nc2ncnc3[nH]cnc23    		 1-methyl-N-{(2S)-3-methyl-2-[(9H-purin-6-yl)amino]butyl}cyclobutane-1-carboxamide
    46432 WXU 2 C5 H8 O4 InChI=1S/C5H8O4/c1-5(2,9)
    3(6)4(7)8/h9H,1-2H3,(H,7,
    8);
    DNOPJXBPONYBLB-UHFFFAOYSA-N    		 CC(C)(C(=O)C(=O)O)O; CC(C)(O)C(=O)C(O)=O
    ; O=C(O)C(=O)C(C)(C)O    		 3-hydroxy-3-methyl-2-oxobutanoic acid
    46433 WXV
    ZINC000058650792    		 2 C18 H23 N7 O3 S InChI=1S/C18H23N7O3S/c1-1
    9-17(26)15-13-5-4-11-10-2
    0-18(22-14(11)16(13)24(2)
    23-15)21-12-6-8-25(9-7-12
    )29(3,27)28/h4-5,10,12H,6
    -9H2,1-3H3,(H,19,26)(H,20
    ,21,22);
    MIDIIMBLQHSLFO-UHFFFAOYSA-N    		 CNC(=O)c1c2ccc3cnc(nc3c2n(n1)C)NC4CCN(CC
    4)S(=O)(=O)C; O=S(=O)(N4CCC(Nc3nc2c1n(nc
    (C(=O)NC)c1ccc2cn3)C)CC4)C; CNC(=O)c1nn(
    C)c2c1ccc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc
    23    		 N,1-DIMETHYL-8-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
    46434 WXW
    CHEMBL5565539    		 1 C46 H54 N6 O7 InChI=1S/C46H54N6O7/c1-3-
    58-39-16-10-15-34-28-48-3
    5-21-17-31(18-22-35)26-37
    (44(55)47-2)50-45(56)38(2
    5-30-11-6-4-7-12-30)51-46
    (57)42(33-13-8-5-9-14-33)
    52-40(53)27-32-19-23-36(2
    4-20-32)49-41(54)29-59-43
    (34)39/h4-18,21-22,32,36-
    38,42,48H,3,19-20,23-29H2
    ,1-2H3,(H,47,55)(H,49,54)
    (H,50,56)(H,51,57)(H,52,5
    3)/t32-,36-,37-,38+,42+/m
    0/s1;
    SRUXQNNPEVMXJL-OPWBMBNNSA-N    		 CCOc1cccc2CNc3ccc(C[C@H](NC(=O)[C@@H](Cc
    4ccccc4)NC(=O)[C@@H](NC(=O)CC5CCC(CC5)NC
    (=O)COc12)c6ccccc6)C(=O)NC)cc3; CCOc1ccc
    c2c1OCC(=O)NC3CCC(CC3)CC(=O)NC(C(=O)NC(C
    (=O)NC(Cc4ccc(cc4)NC2)C(=O)NC)Cc5ccccc5)
    c6ccccc6; CCOc1cccc2CNc3ccc(C[CH](NC(=O)
    [CH](Cc4ccccc4)NC(=O)[CH](NC(=O)CC5CCC(C
    C5)NC(=O)COc12)c6ccccc6)C(=O)NC)cc3; CCO
    c1cccc2c1OCC(=O)NC3CCC(CC3)CC(=O)N[C@H](
    C(=O)N[C@@H](C(=O)N[C@@H](Cc4ccc(cc4)NC2
    )C(=O)NC)Cc5ccccc5)c6ccccc6    		 (13S,16R,19S)-16-benzyl-43-ethoxy-N-methyl-7,11,14,17-tetraoxo-13-phenyl-5-oxa-2,8,12,15,18-pentaaza-1(1,4),4(1,2)-dibenzena-9(1,4)-cyclohexanacycloicosaphane-19-carboxamide;
    4-O-BETA-METHYL-D-GLUCOPYRANOSYL CELLOBIONOLACTAM OXIME
    46435 WXX 1 C18 H28 N6 O InChI=1S/C18H28N6O/c1-2-1
    4(23-17-15-11-22-24-18(15
    )21-12-20-17)10-19-16(25)
    9-8-13-6-4-3-5-7-13/h11-1
    4H,2-10H2,1H3,(H,19,25)(H
    2,20,21,22,23,24)/t14-/m1
    /s1;
    HCXYCGJASBHJRP-CQSZACIVSA-N    		 CCC(CNC(=O)CCC1CCCCC1)Nc2c3cn[nH]c3ncn2;
    CC[C@H](CNC(=O)CCC1CCCCC1)Nc2c3cn[nH]c3
    ncn2; CC[C@H](CNC(=O)CCC1CCCCC1)Nc2ncnc3
    [nH]ncc23; CC[CH](CNC(=O)CCC1CCCCC1)Nc2n
    cnc3[nH]ncc23; CCC(CNC(=O)CCC1CCCCC1)Nc1
    ncnc2[NH]ncc12    		 3-cyclohexyl-N-{(2R)-2-[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]butyl}propanamide
    46436 WXY 1 C16 H20 N4 O InChI=1S/C16H20N4O/c21-15
    (13-12-5-9-17-14(12)19-11
    -18-13)20-10-4-8-16(20)6-
    2-1-3-7-16/h5,9,11H,1-4,6
    -8,10H2,(H,17,18,19);
    VQJWUFYETGKQGL-UHFFFAOYSA-N    		 O=C(N1CCCC12CCCCC2)c3ncnc4[nH]ccc34; c1c
    [nH]c2c1c(ncn2)C(=O)N3CCCC34CCCCC4; C4CC
    C3(CCCN3C(c2c1c(ncc1)ncn2)=O)CC4    		 (1-azaspiro[4.5]decan-1-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
    46437 WXZ 1 C17 H15 Cl O2 InChI=1S/C17H15ClO2/c18-1
    4-8-6-11(7-9-14)13-5-4-12
    -2-1-3-15(17(19)20)16(12)
    10-13/h4-10,15H,1-3H2,(H,
    19,20)/t15-/m1/s1;
    HMSUYCUFTVOQJG-OAHLLOKOSA-N    		 OC(=O)[CH]1CCCc2ccc(cc12)c3ccc(Cl)cc3; O
    C(=O)[C@@H]1CCCc2ccc(cc12)c3ccc(Cl)cc3;
    c1cc(ccc1c2ccc3c(c2)C(CCC3)C(=O)O)Cl; c1
    cc(ccc1c2ccc3c(c2)[C@@H](CCC3)C(=O)O)Cl;
    Clc1ccc(cc1)c1ccc2CCCC(c2c1)C(=O)O    		 (1R)-7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
    46438 WY0
    CHEMBL4095257    		 7 C20 H19 N3 O4 InChI=1S/C20H19N3O4/c1-2-
    13-18(24)23(19(25)22-13)1
    2-6-7-16(21-10-12)27-15-5
    -3-4-14-17(15)20(8-9-20)1
    1-26-14/h3-7,10,13H,2,8-9
    ,11H2,1H3,(H,22,25)/t13-/
    m1/s1;
    XOWFIAMSTPQWIU-CYBMUJFWSA-N    		 CC[CH]1NC(=O)N(C1=O)c2ccc(Oc3cccc4OCC5(C
    C5)c34)nc2; CC[C@@H]1C(=O)N(C(=O)N1)c2cc
    c(nc2)Oc3cccc4c3C5(CC5)CO4; CC[C@H]1NC(=
    O)N(C1=O)c2ccc(Oc3cccc4OCC5(CC5)c34)nc2;
    CCC1C(=O)N(C(=O)N1)c2ccc(nc2)Oc3cccc4c3
    C5(CC5)CO4    		 (5R)-5-ethyl-3-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridin-3-yl)imidazolidine-2,4-dione
    46439 WY1
    CHEMBL295416
    DB20300
    ZINC000000001963    		 16 C14 H14 Cl N3 O2 S InChI=1S/C14H14ClN3O2S/c1
    -8-4-3-5-10(9(8)2)16-12-6
    -11(15)17-14(18-12)21-7-1
    3(19)20/h3-6H,7H2,1-2H3,(
    H,19,20)(H,16,17,18);
    SZRPDCCEHVWOJX-UHFFFAOYSA-N    		 Cc1cccc(c1C)Nc2cc(nc(n2)SCC(=O)O)Cl; Cc1
    cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C; O=C(O)
    CSc1nc(cc(Cl)n1)Nc2cccc(c2C)C    		 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID
    46440 WY2
    DB03970
    ZINC000031976933    		 2 C15 H13 N3 O4 S2 InChI=1S/C15H13N3O4S2/c19
    -13(20)7-4-16-9(14(21)22)
    6-23-12(7)8-5-18-10-2-1-3
    -11(10)24-15(18)17-8/h4-5
    ,12H,1-3,6H2,(H,19,20)(H,
    21,22)/t12-/m1/s1;
    CHNMLWCTGYMVFH-GFCCVEGCSA-N    		 OC(=O)C1=NC=C([CH](SC1)c2cn3c(sc4CCCc34)
    n2)C(O)=O; O=C(O)C1=NC=C(C(=O)O)C(SC1)c2
    nc3sc4c(n3c2)CCC4; c1c(nc2n1c3c(s2)CCC3)
    C4C(=CN=C(CS4)C(=O)O)C(=O)O; OC(=O)C1=NC
    =C([C@@H](SC1)c2cn3c(sc4CCCc34)n2)C(O)=O
    ; c1c(nc2n1c3c(s2)CCC3)[C@H]4C(=CN=C(CS4
    )C(=O)O)C(=O)O    		 (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID
    46441 WY3
    CHEMBL2104575
    DB20195
    ZINC000024177975    		 1 C14 H15 N O4 InChI=1S/C14H15NO4/c16-11
    -1-2-12-10(7-14(17)19-13(
    12)8-11)9-15-3-5-18-6-4-1
    5/h1-2,7-8,16H,3-6,9H2;
    LLQWUZKGZZNBKG-UHFFFAOYSA-N    		 c1cc2c(cc1O)OC(=O)C=C2CN3CCOCC3; Oc1ccc2
    C(=CC(=O)Oc2c1)CN3CCOCC3    		 7-HYDROXY-4-(MORPHOLINOMETHYL)CHROMEN-2-ONE
    46442 WY4
    ZINC000024768593    		 2 C13 H13 N3 O4 S InChI=1S/C13H13N3O4S/c17-
    5-8-3-14-10(13(18)19)7-21
    -12(8)9-4-16-1-2-20-6-11(
    16)15-9/h3-5,12H,1-2,6-7H
    2,(H,18,19)/t12-/m1/s1;
    CTKODGPKPNVQNS-GFCCVEGCSA-N    		 OC(=O)C1=NC=C(C=O)[CH](SC1)c2cn3CCOCc3n2
    ; OC(=O)C1=NC=C(C=O)[C@@H](SC1)c2cn3CCOC
    c3n2; O=C(O)C1=NC=C(C=O)C(SC1)c2nc3n(c2)
    CCOC3; c1c(nc2n1CCOC2)C3C(=CN=C(CS3)C(=O
    )O)C=O; c1c(nc2n1CCOC2)[C@H]3C(=CN=C(CS3
    )C(=O)O)C=O    		 7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-FORMYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID
    46443 WY5
    CHEMBL4449685    		 4 C25 H26 O5 InChI=1S/C25H26O5/c1-13-8
    -18-19(25(4,5)7-6-24(18,2
    )3)11-15(13)16-9-14-10-17
    (22(27)28)23(29)30-21(14)
    12-20(16)26/h8-12,26H,6-7
    H2,1-5H3,(H,27,28);
    UYPOSIGCFZMVDD-UHFFFAOYSA-N    		 Cc1cc2c(cc1c3cc4c(cc3O)OC(=O)C(=C4)C(=O)
    O)C(CCC2(C)C)(C)C; Cc1cc2c(cc1c3cc4C=C(C
    (O)=O)C(=O)Oc4cc3O)C(C)(C)CCC2(C)C    		 7-oxidanyl-2-oxidanylidene-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)chromene-3-carboxylic acid
    46444 WY6 1 C18 H22 N6 O InChI=1S/C18H22N6O/c1-2-1
    4(24-15(25)9-8-13-6-4-3-5
    -7-13)10-19-17-16-18(21-1
    1-20-16)23-12-22-17/h3-7,
    11-12,14H,2,8-10H2,1H3,(H
    ,24,25)(H2,19,20,21,22,23
    )/t14-/m0/s1;
    CYMALXAWPAIOPB-AWEZNQCLSA-N    		 CC[C@@H](CNc1c2c(nc[nH]2)ncn1)NC(=O)CCc3
    ccccc3; CC[C@@H](CNc1ncnc2nc[nH]c12)NC(=
    O)CCc3ccccc3; CCC(CNc1c2c(nc[nH]2)ncn1)N
    C(=O)CCc3ccccc3; CCC(NC(=O)CCc1ccccc1)CN
    c1ncnc2nc[NH]c12; CC[CH](CNc1ncnc2nc[nH]
    c12)NC(=O)CCc3ccccc3    		 3-phenyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}propanamide
    46445 WY7 1 C13 H10 N6 O2 InChI=1S/C13H10N6O2/c14-1
    2-11-13(16-6-15-11)19(7-1
    7-12)5-8-4-10(21-18-8)9-2
    -1-3-20-9/h1-4,6-7H,5,14H
    2;
    VMYKOOSLEPKKOO-UHFFFAOYSA-N    		 c1cc(oc1)c2cc(no2)Cn3cnc(c-4ncnc34)N; Nc
    1ncn(Cc2cc(on2)c3occc3)c4ncnc14; c4(CN2C
    =NC(=C1N=CN=C12)N)cc(c3ccco3)on4    		 3-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-3H-purin-6-amine
    46446 WY8 9 C21 H23 F2 N9 O8 P2 S2 InChI=1S/C21H23F2N9O8P2S2
    /c22-11-8-1-9(31-6-30-14-
    19(31)27-5-28-20(14)33)15
    (11)39-42(35,44)37-3-10-1
    6(40-41(34,43)36-2-8)12(2
    3)21(38-10)32-7-29-13-17(
    24)25-4-26-18(13)32/h4-12
    ,15-16,21H,1-3H2,(H,34,43
    )(H,35,44)(H2,24,25,26)(H
    ,27,28,33)/t8-,9-,10-,11-
    ,12-,15+,16-,21-,41-,42-/
    m1/s1;
    VEWJXUHPZNDXNI-YGFQTLPJSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](S)(=O)O
    [CH]5[CH](F)[CH](CO[P](S)(=O)O[CH]4[CH]3
    F)C[CH]5n6cnc7C(=O)NC=Nc67; c1nc(c2c(n1)
    n(cn2)C3C(C4C(O3)COP(=O)(OC5C(CC(C5F)COP
    (=O)(O4)S)n6cnc7c6N=CNC7=O)S)F)N; c1nc(c
    2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)
    CO[P@](=O)(O[C@H]5[C@@H](C[C@@H]([C@H]5F
    )CO[P@](=O)(O4)S)n6cnc7c6N=CNC7=O)S)F)N;
    Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](S
    )(=O)O[C@@H]5[C@H](F)[C@@H](CO[P@](S)(=O
    )O[C@H]4[C@H]3F)C[C@H]5n6cnc7C(=O)NC=Nc6
    7    		 9-[(1~{S},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one
    46447 WY9
    CHEMBL4081326    		 8 C18 H19 N3 O4 InChI=1S/C18H19N3O4/c1-4-
    14-17(22)21(18(23)20-14)1
    2-6-8-16(19-10-12)25-13-7
    -5-11(2)15(9-13)24-3/h5-1
    0,14H,4H2,1-3H3,(H,20,23)
    /t14-/m1/s1;
    AMAOXEGBJHLCSF-CQSZACIVSA-N    		 CC[C@@H]1C(=O)N(C(=O)N1)c2ccc(nc2)Oc3ccc
    (c(c3)OC)C; CCC1C(=O)N(C(=O)N1)c2ccc(nc2
    )Oc3ccc(c(c3)OC)C; CC[C@H]1NC(=O)N(C1=O)
    c2ccc(Oc3ccc(C)c(OC)c3)nc2; CC[CH]1NC(=O
    )N(C1=O)c2ccc(Oc3ccc(C)c(OC)c3)nc2    		 (5R)-5-ethyl-3-[6-(3-methoxy-4-methyl-phenoxy)pyridin-3-yl]imidazolidine-2,4-dione
    46448 WYA 1 C14 H12 N8 O InChI=1S/C14H12N8O/c1-21(
    10-3-2-9-12(18-10)16-5-4-
    15-9)8-11-19-20-13-14(23)
    17-6-7-22(11)13/h2-7H,8H2
    ,1H3,(H,17,23);
    SJNJEBJSEDWSOJ-UHFFFAOYSA-N    		 CN(Cc1nnc2n1C=CNC2=O)c3ccc4c(n3)nccn4; C
    N(Cc1nnc2n1C=CNC2=O)c3ccc4nccnc4n3; c3c(
    N(C)Cc1n2c(nn1)C(=O)NC=C2)nc4c(c3)nccn4    		 3-{[methyl(pyrido[2,3-b]pyrazin-6-yl)amino]methyl}[1,2,4]triazolo[4,3-a]pyrazin-8(7H)-one
    46449 WYB
    CHEMBL1201266
    DB06794
    ZINC000002000707    		 1 C11 H6 Cl N3 O6 InChI=1S/C11H6ClN3O6/c12-
    7-5(14-8(16)10(18)19)1-4(
    3-13)2-6(7)15-9(17)11(20)
    21/h1-2H,(H,14,16)(H,15,1
    7)(H,18,19)(H,20,21);
    RVGLGHVJXCETIO-UHFFFAOYSA-N    		 OC(=O)C(=O)Nc1cc(cc(NC(=O)C(O)=O)c1Cl)C#
    N; Clc1c(cc(cc1NC(=O)C(=O)O)C#N)NC(=O)C(
    =O)O; c1c(cc(c(c1NC(=O)C(=O)O)Cl)NC(=O)C
    (=O)O)C#N    		 2,2'-[(2-chloro-5-cyano-1,3-phenylene)bis(azanediyl)]bis(oxoacetic acid);
    Lodoxamide
    46450 WYC 4 C18 H12 Cl F6 N O3 S InChI=1S/C18H12ClF6NO3S/c
    19-12-1-2-14(13(6-12)16(2
    8)29)26-15(27)8-30-7-9-3-
    10(17(20,21)22)5-11(4-9)1
    8(23,24)25/h1-6H,7-8H2,(H
    ,26,27)(H,28,29);
    KDPCUGVFKIBQOY-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)C(=O)O)NC(=O)CSCc2cc(cc(c2)
    C(F)(F)F)C(F)(F)F; OC(=O)c1cc(Cl)ccc1NC(
    =O)CSCc2cc(cc(c2)C(F)(F)F)C(F)(F)F    		 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]ethanoylamino]-5-chloranyl-benzoic acid
    46451 WYD 2 C30 H43 N5 O11 InChI=1S/C30H43N5O11/c1-3
    -10-42-29-23(32-17(2)38)2
    5(40)27(22(15-37)45-29)46
    -30-26(41)28(24(39)21(14-
    36)44-30)43-16-20-13-35(3
    4-33-20)12-19-7-4-6-18(11
    -19)8-5-9-31/h4,6-7,11,13
    ,21-30,36-37,39-41H,3,9-1
    0,12,14-16,31H2,1-2H3,(H,
    32,38)/t21-,22-,23-,24+,2
    5-,26-,27-,28+,29-,30+/m1
    /s1;
    UZRLHTZEARMTAQ-JSXKIBNASA-N    		 CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C
    O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)
    O)OCc3cn(nn3)Cc4cccc(c4)C#CCN)O)O)NC(=O)
    C; CCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO
    )[CH](O)[CH](OCc3cn(Cc4cccc(c4)C#CCN)nn3
    )[CH]2O)[CH](O)[CH]1NC(C)=O; CCCOC1C(C(C
    (C(O1)CO)OC2C(C(C(C(O2)CO)O)OCc3cn(nn3)C
    c4cccc(c4)C#CCN)O)O)NC(=O)C; CCCO[C@@H]1
    O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H]
    (O)[C@H](OCc3cn(Cc4cccc(c4)C#CCN)nn3)[C@
    H]2O)[C@H](O)[C@H]1NC(C)=O    		 ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-(3-azanylprop-1-ynyl)phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-propoxy-oxan-3-yl]ethanamide
    46452 WYE
    CHEMBL1094017
    ZINC000049072859    		 1 C22 H22 N4 O4 InChI=1S/C22H22N4O4/c1-24
    -5-7-26(8-6-24)15-3-4-23-
    22-19(15)13(12-25(22)2)9-
    18-21(29)20-16(28)10-14(2
    7)11-17(20)30-18/h3-4,9-1
    2,27-28H,5-8H2,1-2H3/b18-
    9-;
    RLZIWQDVHJTWEF-NVMNQCDNSA-N    		 Cn1cc(c2c1nccc2N3CCN(CC3)C)C=C4C(=O)c5c(
    cc(cc5O4)O)O; CN1CCN(CC1)c2ccnc3n(C)cc(\
    C=C4/Oc5cc(O)cc(O)c5C4=O)c23; Cn1cc(c2c1
    nccc2N3CCN(CC3)C)/C=C\4/C(=O)c5c(cc(cc5O
    4)O)O; CN1CCN(CC1)c2ccnc3n(C)cc(C=C4Oc5c
    c(O)cc(O)c5C4=O)c23    		 (2Z)-4,6-dihydroxy-2-{[1-methyl-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene}-1-benzofuran-3(2H)-one
    46453 WYF
    ZINC000043206121    		 1 C21 H18 N2 O5 InChI=1S/C21H18N2O5/c1-27
    -12-2-3-15-13(8-12)14(16-
    10-22-4-5-23(15)16)9-19-2
    1(26)20-17(25)6-11(24)7-1
    8(20)28-19/h2-3,6-9,22,24
    -25H,4-5,10H2,1H3/b19-9-;
    HUEDLQSVQCSQPS-OCKHKDLRSA-N    		 O=C1c5c(O)cc(O)cc5O/C1=C\c3c2cc(OC)ccc2n
    4c3CNCC4; COc1ccc2c(c1)c(c3n2CCNC3)/C=C\
    4/C(=O)c5c(cc(cc5O4)O)O; COc1ccc2n3CCNCc
    3c(C=C4Oc5cc(O)cc(O)c5C4=O)c2c1; COc1ccc
    2c(c1)c(c3n2CCNC3)C=C4C(=O)c5c(cc(cc5O4)
    O)O; COc1ccc2n3CCNCc3c(\C=C4/Oc5cc(O)cc(
    O)c5C4=O)c2c1    		 (2Z)-4,6-dihydroxy-2-[(8-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)methylidene]-1-benzofuran-3(2H)-one
    46454 WYG 1 C12 H14 N4 O3 InChI=1S/C12H14N4O3/c17-1
    0(18)5-8-6-16(3-4-19-8)12
    -9-1-2-13-11(9)14-7-15-12
    /h1-2,7-8H,3-6H2,(H,17,18
    )(H,13,14,15)/t8-/m1/s1;
    PRFABXNJKOXNTN-MRVPVSSYSA-N    		 c3cc2c(N1CC(CC(=O)O)OCC1)ncnc2n3; c1c[nH
    ]c2c1c(ncn2)N3CCOC(C3)CC(=O)O; c1c[nH]c2
    c1c(ncn2)N3CCO[C@@H](C3)CC(=O)O; OC(=O)C
    [CH]1CN(CCO1)c2ncnc3[nH]ccc23; OC(=O)C[C
    @@H]1CN(CCO1)c2ncnc3[nH]ccc23    		 [(2R)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid
    46455 WYH
    CHEMBL269236
    ZINC000019418965    		 5 C11 H12 N2 InChI=1S/C11H12N2/c1-2-4-
    10-8(3-1)9-5-6-12-7-11(9)
    13-10/h1-4,12-13H,5-7H2;
    CFTOTSJVQRFXOF-UHFFFAOYSA-N    		 C1Cc2c(CN1)[nH]c3ccccc23; c1ccc2c(c1)c3c
    ([nH]2)CNCC3    		 2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
    46456 WYI
    ZINC000169702584    		 2 C27 H36 N10 O3 InChI=1S/C27H36N10O3/c1-2
    7(2,3)21-12-22(35-36(21)4
    )31-23-19-14-29-34-24(19)
    33-25(32-23)30-20(17-8-6-
    5-7-9-17)16-40-26(38)37-1
    0-11-39-18(13-28)15-37/h5
    -9,12,14,18,20H,10-11,13,
    15-16,28H2,1-4H3,(H3,29,3
    0,31,32,33,34,35)/t18-,20
    +/m1/s1;
    GBYIGABHIVTTLD-QUCCMNQESA-N    		 CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)N[C
    @@H](COC(=O)N4CCO[C@@H](C4)CN)c5ccccc5;
    Cn1nc(Nc2nc(N[CH](COC(=O)N3CCO[CH](CN)C3
    )c4ccccc4)nc5[nH]ncc25)cc1C(C)(C)C; CC(C
    )(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC(COC(
    =O)N1CC(CN)OCC1)c1ccccc1; CC(C)(C)c1cc(n
    n1C)Nc2c3cn[nH]c3nc(n2)NC(COC(=O)N4CCOC(
    C4)CN)c5ccccc5; Cn1nc(Nc2nc(N[C@@H](COC(
    =O)N3CCO[C@H](CN)C3)c4ccccc4)nc5[nH]ncc2
    5)cc1C(C)(C)C    		 (2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2R)-2-(aminomethyl)morpholine-4-carboxylate
    46457 WYJ 1 C16 H18 N4 O2 InChI=1S/C16H18N4O2/c1-10
    -6-20(7-11(8-21)22-10)16-
    14-12-4-2-3-5-13(12)19-15
    (14)17-9-18-16/h2-5,9-11,
    21H,6-8H2,1H3,(H,17,18,19
    )/t10-,11+/m1/s1;
    SSHCMXMCAMBDLI-MNOVXSKESA-N    		 CC1CN(CC(O1)CO)c2c3c4ccccc4[nH]c3ncn2; C
    [C@@H]1CN(C[C@H](O1)CO)c2c3c4ccccc4[nH]c
    3ncn2; C[CH]1CN(C[CH](CO)O1)c2ncnc3[nH]c
    4ccccc4c23; c4cc2c(c1c(ncnc1n2)N3CC(C)OC
    (CO)C3)cc4; C[C@@H]1CN(C[C@@H](CO)O1)c2n
    cnc3[nH]c4ccccc4c23    		 [(2S,6R)-6-methyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanol
    46458 WYK 0 C6 H14 N4 O3 InChI=1S/C6H14N4O3/c7-4(5
    (12)13)1-3(11)2-10-6(8)9/
    h3-4,11H,1-2,7H2,(H,12,13
    )(H4,8,9,10)/t3-,4-/m0/s1;
    OPCBKDJCJYBGTQ-IMJSIDKUSA-N    		 [H]/N=C(/N)\NC[C@H](C[C@@H](C(=O)O)N)O;
    C(C(CNC(=N)N)O)C(C(=O)O)N; N[CH](C[CH](O
    )CNC(N)=N)C(O)=O; N[C@@H](C[C@H](O)CNC(N
    )=N)C(O)=O    		 (2S,4S)-4-hydroxy-L-arginine;
    (2S,4S)-2-azanyl-5-carbamimidamido-4-oxidanyl-pentanoic acid
    46459 WYL 6 C50 H62 N14 O6 S2 InChI=1S/C50H62N14O6S2/c1
    -29(2)42(47(68)63-25-34(6
    6)22-38(63)46(67)55-37(27
    -65)32-11-13-33(14-12-32)
    43-31(4)54-28-71-43)64-26
    -40(58-60-64)69-21-7-6-18
    -61-19-9-20-62(30(3)24-61
    )49-53-17-15-36(56-49)45-
    57-48(70-59-45)50(5)16-8-
    10-39-41(50)35(23-51)44(5
    2)72-39/h11-15,17,26,28-3
    0,34,37-38,42,65-66H,6-10
    ,16,18-22,24-25,27,52H2,1
    -5H3,(H,55,67)/t30-,34+,3
    7-,38-,42-,50-/m0/s1;
    DQRZNYPHOWVXPQ-YDUPODKQSA-N    		 Cc1c(scn1)c2ccc(cc2)[C@H](CO)NC(=O)[C@@H
    ]3C[C@H](CN3C(=O)[C@H](C(C)C)n4cc(nn4)OC
    CCCN5CCCN([C@H](C5)C)c6nccc(n6)c7nc(on7)
    [C@]8(CCCc9c8c(c(s9)N)C#N)C)O; CC(C)[CH]
    (n1cc(OCCCCN2CCCN([CH](C)C2)c3nccc(n3)c4
    noc(n4)[C]5(C)CCCc6sc(N)c(C#N)c56)nn1)C(
    =O)N7C[CH](O)C[CH]7C(=O)N[CH](CO)c8ccc(c
    c8)c9scnc9C; Cc1c(scn1)c2ccc(cc2)C(CO)NC
    (=O)C3CC(CN3C(=O)C(C(C)C)n4cc(nn4)OCCCCN
    5CCCN(C(C5)C)c6nccc(n6)c7nc(on7)C8(CCCc9
    c8c(c(s9)N)C#N)C)O; CC(C)[C@H](n1cc(OCCC
    CN2CCCN([C@@H](C)C2)c3nccc(n3)c4noc(n4)[
    C@@]5(C)CCCc6sc(N)c(C#N)c56)nn1)C(=O)N7C
    [C@H](O)C[C@H]7C(=O)N[C@@H](CO)c8ccc(cc8
    )c9scnc9C    		 (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    46460 WYN
    CHEMBL1893890
    ZINC000000900717    		 2 C12 H15 N2 O3 P S InChI=1S/C12H15N2O3PS/c1-
    3-15-18(19,16-4-2)17-12-9
    -13-10-7-5-6-8-11(10)14-1
    2/h5-9H,3-4H2,1-2H3;
    JYQUHIFYBATCCY-UHFFFAOYSA-N    		 CCOP(=S)(OCC)Oc1cnc2ccccc2n1; CCO[P](=S)
    (OCC)Oc1cnc2ccccc2n1    		 quinalphos;
    O,O-diethyl O-(quinoxalin-2-yl) phosphorothioate
    46461 WYO 1 C14 H16 Cl2 O3 InChI=1S/C14H16Cl2O3/c15-
    12-6-5-10(7-13(12)16)19-8
    -9-3-1-2-4-11(9)14(17)18/
    h5-7,9,11H,1-4,8H2,(H,17,
    18)/t9-,11-/m0/s1;
    QHYRPWZFRRIKQC-ONGXEEELSA-N    		 c1cc(c(cc1OC[C@@H]2CCCC[C@@H]2C(=O)O)Cl)
    Cl; OC(=O)[C@H]1CCCC[C@H]1COc2ccc(Cl)c(C
    l)c2; c1cc(c(cc1OCC2CCCCC2C(=O)O)Cl)Cl;
    O=C(O)C1CCCCC1COc1ccc(Cl)c(Cl)c1; OC(=O)
    [CH]1CCCC[CH]1COc2ccc(Cl)c(Cl)c2    		 (1S,2R)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid
    46462 WYP 2 C34 H20 Fe N4 InChI=1S/C34H20N4.Fe/c1-2
    -26-27-17-19-31(37-27)33(
    22-9-5-3-6-10-22)29-15-13
    -24(35-29)21-25-14-16-30(
    36-25)34(23-11-7-4-8-12-2
    3)32-20-18-28(26)38-32;/h
    1,3-21H;/q-2;+2/b24-21-,2
    5-21-,27-26-,28-26-,33-29
    -,33-31-,34-30-,34-32-;;
    REUZHWAQZCOEAH-GGYHVSAHSA-N    		 C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=Cc6ccc(n
    6[Fe][N@]23)C(=C7C=CC1=N7)c8ccccc8)C=C5;
    C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=Cc6ccc(
    n6[Fe][N]23)C(=C7C=CC1=N7)c8ccccc8)C=C5;
    C#CC1=C2C=CC3=C(C4=[N]5C(=Cc6ccc7n6[Fe]
    5(N23)[N]8=C1C=CC8=C7c9ccccc9)C=C4)c1ccc
    cc1    		 5-Ethynyl-10,20-diphenylporphyrin containing FE
    46463 WYQ
    CHEMBL4557100
    ZINC000072271711    		 8 C21 H27 N5 O6 S InChI=1S/C21H27N5O6S/c1-6
    -8-15-17-18(26(5)24-15)20
    (27)23-19(22-17)14-11-13(
    9-10-16(14)31-7-2)33(29,3
    0)25-21(28)32-12(3)4/h9-1
    2H,6-8H2,1-5H3,(H,25,28)(
    H,22,23,27);
    RGTRFWTZGHUUBF-UHFFFAOYSA-N    		 O=C(OC(C)C)NS(=O)(=O)c3cc(C1=Nc2c(C(=O)N
    1)n(nc2CCC)C)c(OCC)cc3; CCCc1c2c(n(n1)C)
    C(=O)NC(=N2)c3cc(ccc3OCC)S(=O)(=O)NC(=O)
    OC(C)C; CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(c
    cc3OCC)[S](=O)(=O)NC(=O)OC(C)C    		 propan-2-yl {[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl}carbamate
    46464 WYR 1 C34 H46 F N5 O7 InChI=1S/C34H46FN5O7/c1-2
    0(2)16-27(31(43)38-26(18-
    24-14-15-36-30(24)42)29(4
    1)33(45)37-21(3)4)39-32(4
    4)28(17-22-10-12-25(35)13
    -11-22)40-34(46)47-19-23-
    8-6-5-7-9-23/h5-13,20-21,
    24,26-29,41H,14-19H2,1-4H
    3,(H,36,42)(H,37,45)(H,38
    ,43)(H,39,44)(H,40,46)/t2
    4-,26-,27-,28-,29+/m0/s1;
    BQVFQZWCCRSJJV-MZCDCCSRSA-N    		 Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(C
    C(C)C)C(=O)NC(CC1CCNC1=O)C(O)C(=O)NC(C)C
    ; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC
    1=O)[C@H](C(=O)NC(C)C)O)NC(=O)[C@H](Cc2c
    cc(cc2)F)NC(=O)OCc3ccccc3; CC(C)C[C@H](N
    C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2
    )C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C
    (=O)NC(C)C; CC(C)C[CH](NC(=O)[CH](Cc1ccc
    (F)cc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C[CH]
    3CCNC3=O)[CH](O)C(=O)NC(C)C; CC(C)CC(C(=
    O)NC(CC1CCNC1=O)C(C(=O)NC(C)C)O)NC(=O)C(
    Cc2ccc(cc2)F)NC(=O)OCc3ccccc3    		 N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(propan-2-yl)amino]butan-2-yl}-L-leucinamide;
    GSK3487016A
    46465 WYS
    CHEMBL261919
    ZINC000000896311    		 2 C10 H14 N O5 P S InChI=1S/C10H14NO5PS/c1-3
    -14-17(18,15-4-2)16-10-7-
    5-9(6-8-10)11(12)13/h5-8H
    ,3-4H2,1-2H3;
    LCCNCVORNKJIRZ-UHFFFAOYSA-N    		 CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O; CCO[P](
    =S)(OCC)Oc1ccc(cc1)[N](=O)=O; S=P(Oc1ccc
    (cc1)N(=O)=O)(OCC)OCC    		 parathion;
    O,O-diethyl O-(4-nitrophenyl) phosphorothioate
    46466 WYT
    CHEMBL4303523
    ZINC000068711428    		 2 C25 H29 Cl N6 O3 InChI=1S/C25H29ClN6O3/c1-
    4-23(33)28-17-6-5-7-19(14
    -17)35-24-20(26)16-27-25(
    30-24)29-21-9-8-18(15-22(
    21)34-3)32-12-10-31(2)11-
    13-32/h5-9,14-16H,4,10-13
    H2,1-3H3,(H,28,33)(H,27,2
    9,30);
    SDGJBAUIGHSMRI-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(cc3OC)N4CCN(
    C)CC4)ncc2Cl)c1; CCC(=O)Nc1cccc(c1)Oc2c(
    cnc(n2)Nc3ccc(cc3OC)N4CCN(CC4)C)Cl    		 ~{N}-[3-[5-chloranyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]oxyphenyl]propanamide
    46467 WYU 2 C22 H26 N8 O S InChI=1S/C22H26N8OS/c1-13
    -12-25-8-4-10-30(13)21-26
    -9-6-15(27-21)19-28-20(31
    -29-19)22(2)7-3-5-16-17(2
    2)14(11-23)18(24)32-16/h6
    ,9,13,25H,3-5,7-8,10,12,2
    4H2,1-2H3/t13-,22-/m0/s1;
    ITTALXOYNGAVCQ-XMHCIUCPSA-N    		 C[C@H]1CNCCCN1c2nccc(n2)c3nc(on3)[C@]4(C
    CCc5c4c(c(s5)N)C#N)C; CC1CNCCCN1c2nccc(n
    2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C; C[C
    H]1CNCCCN1c2nccc(n2)c3noc(n3)[C]4(C)CCCc
    5sc(N)c(C#N)c45; C[C@H]1CNCCCN1c2nccc(n2
    )c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45    		 (4S)-2-azanyl-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
    46468 WYV
    DB02180    		 3 C35 H62 N7 O17 P3 S InChI=1S/C35H62N7O17P3S/c
    1-4-5-6-7-8-9-10-11-12-13
    -14-15-26(44)63-19-18-37-
    25(43)16-17-38-33(47)30(4
    6)35(2,3)21-56-62(53,54)5
    9-61(51,52)55-20-24-29(58
    -60(48,49)50)28(45)34(57-
    24)42-23-41-27-31(36)39-2
    2-40-32(27)42/h22-24,28-3
    0,34,45-46H,4-21H2,1-3H3,
    (H,37,43)(H,38,47)(H,51,5
    2)(H,53,54)(H2,36,39,40)(
    H2,48,49,50)/t24-,28-,29-
    ,30?,34-/m1/s1;
    DUAFKXOFBZQTQE-XVDJLSDJSA-N    		 CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C
    )(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cn
    c3c2ncnc3N)O)OP(=O)(O)O)O; n1c(c2c(nc1)n
    (cn2)C3C(C(C(COP(OP(OCC(C)(C)C(C(=O)NCCC
    (NCCSC(CCCCCCCCCCCCC)=O)=O)O)(=O)O)(O)=O
    )O3)OP(O)(O)=O)O)N; CCCCCCCCCCCCCC(=O)SC
    CNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[
    P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O
    )(O)=O)n2cnc3c(N)ncnc23; CCCCCCCCCCCCCC(
    =O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(
    =O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@
    @H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23; CCCCC
    CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)
    (C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@
    H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O
    )O    		 myristoyl coenzyme A;
    ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] tetradecanethioate
    46469 WYW
    CHEMBL1553726
    ZINC000002014879    		 1 C12 H16 N3 O3 P S InChI=1S/C12H16N3O3PS/c1-
    3-16-19(20,17-4-2)18-12-1
    3-10-15(14-12)11-8-6-5-7-
    9-11/h5-10H,3-4H2,1-2H3;
    AMFGTOFWMRQMEM-UHFFFAOYSA-N    		 CCO[P](=S)(OCC)Oc1ncn(n1)c2ccccc2; CCOP(
    =S)(OCC)Oc1ncn(n1)c1ccccc1; CCOP(=S)(OCC
    )Oc1ncn(n1)c2ccccc2    		 triazophos;
    O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) phosphorothioate
    46470 WYX
    CHEMBL5303523
    ZINC000219417128    		 4 C21 H24 N8 O InChI=1S/C21H24N8O/c1-27-
    17-6-4-3-5-16(17)20(30)28
    (2)18-12-23-21(26-19(18)2
    7)25-14-11-24-29(13-14)15
    -7-9-22-10-8-15/h3-6,11-1
    3,15,22H,7-10H2,1-2H3,(H,
    23,25,26);
    LKOFXMLMYKWELM-UHFFFAOYSA-N    		 CN1C(=O)c2ccccc2N(C)c3nc(Nc4cnn(c4)C5CCN
    CC5)ncc13; CN1c2ccccc2C(=O)N(c3c1nc(nc3)
    Nc4cnn(c4)C5CCNCC5)C    		 5,11-dimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
    46471 WYY 1 C14 H18 N4 O2 InChI=1S/C14H18N4O2/c19-1
    2(20)4-3-10-2-1-7-18(8-10
    )14-11-5-6-15-13(11)16-9-
    17-14/h5-6,9-10H,1-4,7-8H
    2,(H,19,20)(H,15,16,17)/t
    10-/m0/s1;
    ADFCTPSWZLLXQI-JTQLQIEISA-N    		 c1c[nH]c2c1c(ncn2)N3CCCC(C3)CCC(=O)O; OC
    (=O)CC[CH]1CCCN(C1)c2ncnc3[nH]ccc23; OC(
    =O)CC[C@@H]1CCCN(C1)c2ncnc3[nH]ccc23; c1
    3c(ncnc1N2CCCC(CCC(O)=O)C2)ncc3; c1c[nH]
    c2c1c(ncn2)N3CCC[C@H](C3)CCC(=O)O    		 3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid
    46472 WYZ
    CHEMBL5573586    		 2 C21 H21 N3 O7 S2 InChI=1S/C21H21N3O7S2/c22
    -32(27,28)19-8-6-16(7-9-1
    9)13-24(33(29,30)20-5-2-1
    0-23-12-20)14-17-3-1-4-18
    (11-17)31-15-21(25)26/h1-
    12H,13-15H2,(H,25,26)(H2,
    22,27,28);
    BUKOXPGUCJWGKN-UHFFFAOYSA-N    		 c1cc(cc(c1)OCC(=O)O)CN(Cc2ccc(cc2)S(=O)(
    =O)N)S(=O)(=O)c3cccnc3; c1cc(cc(c1)OCC(=
    O)O)C[N@](Cc2ccc(cc2)S(=O)(=O)N)S(=O)(=O
    )c3cccnc3; N[S](=O)(=O)c1ccc(CN(Cc2cccc(
    OCC(O)=O)c2)[S](=O)(=O)c3cccnc3)cc1    		 2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]ethanoic acid;
    2-(3-((N-(4-sulfamoylbenzyl)pyridine-3-sulfonamido)methyl)phenoxy)acetic acid
    46473 WZ0
    CHEMBL251680
    DB11390
    ZINC000000608284    		 1 C14 H16 Cl O5 P S InChI=1S/C14H16ClO5PS/c1-
    4-17-21(22,18-5-2)20-10-6
    -7-11-9(3)13(15)14(16)19-
    12(11)8-10/h6-8H,4-5H2,1-
    3H3;
    BXNANOICGRISHX-UHFFFAOYSA-N    		 CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(=C2C)Cl
    ; CCO[P](=S)(OCC)Oc1ccc2C(=C(Cl)C(=O)Oc2
    c1)C; CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(C
    l)=C2C    		 coumaphos;
    O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl) O,O-diethyl phosphorothioate
    46474 WZ1 0 C13 H24 O10 S InChI=1S/C13H24O10S/c1-21
    -12-10(20)11(7(17)5(3-15)
    22-12)24-13-9(19)8(18)6(1
    6)4(2-14)23-13/h4-20H,2-3
    H2,1H3/t4-,5-,6-,7-,8+,9+
    ,10+,11+,12+,13-/m1/s1;
    SCFDSIKLIGFXRA-ZEEOCKJESA-N    		 CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)
    O)S[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO
    )O)O)O)O; S(C1C(O)C(OC)OC(CO)C1O)C2OC(C(
    O)C(O)C2O)CO; COC1C(C(C(C(O1)CO)O)SC2C(C
    (C(C(O2)CO)O)O)O)O; CO[CH]1O[CH](CO)[CH]
    (O)[CH](S[CH]2O[CH](CO)[CH](O)[CH](O)[CH
    ]2O)[CH]1O; CO[C@H]1O[C@H](CO)[C@@H](O)[
    C@H](S[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[
    C@@H]2O)[C@@H]1O    		 methyl 3-S-alpha-D-mannopyranosyl-3-thio-alpha-D-mannopyranoside;
    Methyl(alpha-D-mannopyranosyl)-(1->3)-S-alpha-D-mannopyranoside
    46475 WZ2 0 C19 H34 O15 S InChI=1S/C19H34O15S/c1-30
    -17-15(29)16(35-19-14(28)
    12(26)9(23)6(3-21)34-19)1
    0(24)7(33-17)4-31-18-13(2
    7)11(25)8(22)5(2-20)32-18
    /h5-29H,2-4H2,1H3/t5-,6-,
    7-,8-,9-,10-,11+,12+,13+,
    14+,15+,16+,17+,18+,19-/m
    1/s1;
    MECMOIIFPKBROO-OINXDFOBSA-N    		 COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O
    )SC3C(C(C(C(O3)CO)O)O)O)O; CO[CH]1O[CH](
    CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH
    ](O)[CH](S[CH]3O[CH](CO)[CH](O)[CH](O)[C
    H]3O)[CH]1O; CO[C@@H]1[C@H]([C@H]([C@@H]
    ([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C
    @H](O2)CO)O)O)O)O)S[C@@H]3[C@H]([C@H]([C
    @@H]([C@H](O3)CO)O)O)O)O; CO[C@H]1O[C@H]
    (CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@
    H]2O)[C@@H](O)[C@H](S[C@H]3O[C@H](CO)[C@
    @H](O)[C@H](O)[C@@H]3O)[C@@H]1O; S(C2C(O
    )C(OC)OC(COC1OC(CO)C(O)C(O)C1O)C2O)C3OC(
    C(O)C(O)C3O)CO    		 methyl alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-3-thio-alpha-D-mannopyranoside;
    Methyl(alpha-D-mannopyranosyl)-(1->3)-S-[(alpha-D-mannopyranosyl)-(1->6)]-alpha-D-mannopyranoside
    46476 WZ4 0 C33 H57 N O25 S InChI=1S/C33H57NO25S/c1-8
    (38)34-14-20(44)15(39)9(3
    -35)53-29(14)59-28-23(47)
    17(41)10(4-36)54-32(28)58
    -27-19(43)12(55-30(51-2)2
    6(27)50)6-52-31-24(48)21(
    45)18(42)13(56-31)7-60-33
    -25(49)22(46)16(40)11(5-3
    7)57-33/h9-33,35-37,39-50
    H,3-7H2,1-2H3,(H,34,38)/t
    9-,10-,11-,12-,13-,14-,15
    -,16-,17-,18-,19-,20-,21+
    ,22+,23+,24+,25+,26+,27+,
    28+,29+,30-,31+,32-,33-/m
    1/s1;
    ROKHVBHTOKKHED-VJVCVSGKSA-N    		 CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CS[C@H]3O
    [C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H
    ](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@
    H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C
    @@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC
    (C)=O)[C@@H]1O; CC(=O)NC1C(C(C(OC1OC2C(C
    (C(OC2OC3C(C(OC(C3O)OC)COC4C(C(C(C(O4)CS
    C5C(C(C(C(O5)CO)O)O)O)O)O)O)O)CO)O)O)CO)
    O)O; CO[CH]1O[CH](CO[CH]2O[CH](CS[CH]3O[
    CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH](
    O)[CH]2O)[CH](O)[CH](O[CH]4O[CH](CO)[CH]
    (O)[CH](O)[CH]4O[CH]5O[CH](CO)[CH](O)[CH
    ](O)[CH]5NC(C)=O)[CH]1O; O=C(NC5C(O)C(O)
    C(OC5OC4C(O)C(O)C(OC4OC1C(O)C(OC(OC)C1O)
    COC3OC(CSC2OC(C(O)C(O)C2O)CO)C(O)C(O)C3O
    )CO)CO)C; CC(=O)N[C@@H]1[C@H]([C@@H]([C@
    H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@
    @H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@H]3O)O
    C)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C
    S[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O
    )O)O)O)O)O)O)CO)O)O)CO)O)O    		 methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-6-thio -alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranoside;
    Methyl(2-deoxy-2-acetamido-beta-D-glucopyranosyl)-(1->2)-ALPHA-D-MANNOPYRANOSYL-(1->3)-[ALPHA-D-MANNOPYRANOSYL-(1->6)-6 -THIO-ALPHA-D-MANNOPYRANOSYL-(1->6)]-BETA-D-MANNOPYRANOSIDE
    46477 WZ6
    CHEMBL4777069    		 5 C27 H31 F3 N2 O4 InChI=1S/C27H31F3N2O4/c1-
    6-35-11-12-36-22-15-18-17
    (25(2,3)9-10-26(18,4)5)14
    -21(22)32-20-8-7-16(23(33
    )34)13-19(20)31-24(32)27(
    28,29)30/h7-8,13-15H,6,9-
    12H2,1-5H3,(H,33,34);
    FKCNXNPZSKIRIX-UHFFFAOYSA-N    		 CCOCCOc1cc2c(cc1n3c4ccc(cc4nc3C(F)(F)F)C
    (O)=O)C(C)(C)CCC2(C)C; CCOCCOc1cc2c(cc1n
    3c4ccc(cc4nc3C(F)(F)F)C(=O)O)C(CCC2(C)C)
    (C)C    		 1-[3-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
    46478 WZ7
    ZINC000095413916    		 2 C11 H13 N3 O InChI=1S/C11H13N3O/c12-11
    (15)8-5-6-13-10(7-8)14-9-
    3-1-2-4-9/h1-2,5-7,9H,3-4
    H2,(H2,12,15)(H,13,14);
    NDEZMUYBKJXUGJ-UHFFFAOYSA-N    		 c1cnc(cc1C(=O)N)NC2CC=CC2; c2cnc(NC1CC=C
    C1)cc2C(=O)N; NC(=O)c1ccnc(NC2CC=CC2)c1    		 2-[(cyclopent-3-en-1-yl)amino]pyridine-4-carboxamide
    46479 WZ8
    ZINC000206084185    		 2 C23 H28 N8 O InChI=1S/C23H28N8O/c1-16(
    2)19-15-27-31-21(19)28-23
    (32-18-8-5-10-24-14-18)29
    -22(31)25-13-17-7-3-4-9-2
    0(17)30-12-6-11-26-30/h3-
    4,6-7,9,11-12,15-16,18,24
    H,5,8,10,13-14H2,1-2H3,(H
    ,25,28,29)/t18-/m1/s1;
    LSGRZENCFIIHNV-GOSISDBHSA-N    		 CC(C)c1cnn2c1nc(nc2NCc3ccccc3n4cccn4)O[C
    @@H]5CCCNC5; CC(C)c1cnn2c(NCc3ccccc3n4cc
    cn4)nc(O[CH]5CCCNC5)nc12; CC(C)c1cnn2c(N
    Cc3ccccc3n4cccn4)nc(O[C@@H]5CCCNC5)nc12;
    CC(C)c1cnn2c1nc(nc2NCc3ccccc3n4cccn4)OC
    5CCCNC5    		 2-[(3R)-piperidin-3-yl]oxy-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
    46480 WZ9 1 C14 H13 N3 O InChI=1S/C14H13N3O/c15-11
    -7-4-8-12-13(11)16-14(18)
    17(12)9-10-5-2-1-3-6-10/h
    1-8H,9,15H2,(H,16,18);
    RSMYBWVNPVYYCQ-UHFFFAOYSA-N    		 Nc1cccc2N(Cc3ccccc3)C(=O)Nc12; c1ccc(cc1
    )CN2c3cccc(c3NC2=O)N    		 7-azanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one
    46481 WZA
    CHEMBL190628
    ZINC000003975452    		 1 C19 H27 N O5 S InChI=1S/C19H27NO5S/c1-19
    -8-7-12-13(15(19)5-6-18(1
    9)21)4-3-11-9-17(25-26(20
    ,22)23)16(24-2)10-14(11)1
    2/h9-10,12-13,15,18,21H,3
    -8H2,1-2H3,(H2,20,22,23)/
    t12-,13+,15-,18-,19-/m0/s
    1;
    RWIXFHUXVURZCZ-SSTWWWIQSA-N    		 CC12CCC3c4cc(c(cc4CCC3C1CCC2O)OS(=O)(=O)
    N)OC; C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3
    [C@@H]1CC[C@@H]2O)OS(=O)(=O)N)OC; COc1cc
    2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]
    3CCc2cc1O[S](N)(=O)=O; COc1cc2[CH]3CC[C]
    4(C)[CH](O)CC[CH]4[CH]3CCc2cc1O[S](N)(=O
    )=O; O=S(=O)(Oc1cc4c(cc1OC)C3CCC2(C(CCC2
    O)C3CC4)C)N    		 (9BETA,14BETA,17BETA)-17-HYDROXY-2-METHOXYESTRA-1,3,5(10)-TRIEN-3-YL SULFAMATE
    46482 WZB
    CHEMBL425287
    ZINC000013488120    		 2 C20 H30 N2 O6 S2 InChI=1S/C20H30N2O6S2/c1-
    3-12-10-16-13(11-18(12)27
    -29(21,23)24)4-5-15-14(16
    )8-9-20(2)17(15)6-7-19(20
    )28-30(22,25)26/h10-11,14
    -15,17,19H,3-9H2,1-2H3,(H
    2,21,23,24)(H2,22,25,26)/
    t14-,15+,17-,19-,20-/m0/s
    1;
    LDOGEZTUWBORPG-SSGANFLRSA-N    		 CCc1cc2c(cc1OS(=O)(=O)N)CCC3C2CCC4(C3CCC
    4OS(=O)(=O)N)C; CCc1cc2[C@H]3CC[C@]4(C)[
    C@H](CC[C@H]4[C@@H]3CCc2cc1O[S](N)(=O)=O
    )O[S](N)(=O)=O; O=S(=O)(Oc1cc4c(cc1CC)C3
    CCC2(C(CCC2OS(=O)(=O)N)C3CC4)C)N; CCc1cc
    2c(cc1OS(=O)(=O)N)CC[C@@H]3[C@@H]2CC[C@]
    4([C@H]3CC[C@@H]4OS(=O)(=O)N)C; CCc1cc2[
    CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CCc2cc1O[S
    ](N)(=O)=O)O[S](N)(=O)=O    		 (9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),2,4-TRIENE-3,17-DIYL DISULFAMATE;
    2-ETHYLESTRADIOL 3,17-O,O-BIS-SULFAMATE
    46483 WZC
    CHEMBL374721
    ZINC000029133617    		 2 C19 H27 N O5 S InChI=1S/C19H27NO5S/c1-19
    -8-7-12-13(15(19)5-6-18(1
    9)25-26(20,22)23)4-3-11-9
    -16(21)17(24-2)10-14(11)1
    2/h9-10,12-13,15,18,21H,3
    -8H2,1-2H3,(H2,20,22,23)/
    t12-,13+,15-,18-,19-/m0/s
    1;
    AOEHUXLJSHGXHN-SSTWWWIQSA-N    		 COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@
    @H]3CCc2cc1O)O[S](N)(=O)=O; COc1cc2[CH]3
    CC[C]4(C)[CH](CC[CH]4[CH]3CCc2cc1O)O[S](
    N)(=O)=O; C[C@]12CC[C@@H]3c4cc(c(cc4CC[C
    @H]3[C@@H]1CC[C@@H]2OS(=O)(=O)N)O)OC; CC
    12CCC3c4cc(c(cc4CCC3C1CCC2OS(=O)(=O)N)O)
    OC; O=S(=O)(OC4CCC3C2C(c1cc(OC)c(O)cc1CC
    2)CCC34C)N    		 (13ALPHA,14BETA,17ALPHA)-3-HYDROXY-2-METHOXYESTRA-1,3,5(10)-TRIEN-17-YL SULFAMATE;
    2-METHOXYESTRADIOL 17-O-SULFAMATE
    46484 WZD
    CHEMBL5191268
    ZINC000000513005    		 4 C12 H11 N3 O InChI=1S/C12H11N3O/c1-2-6
    -11-10(5-1)14-12(15-11)13
    -8-9-4-3-7-16-9/h1-7H,8H2
    ,(H2,13,14,15);
    VVXTVMPZTWGDLF-UHFFFAOYSA-N    		 c1ccc2c(c1)[nH]c(n2)NCc3ccco3; C(Nc1[nH]
    c2ccccc2n1)c3occc3; c1cccc2c1nc(n2)NCc3c
    cco3    		 N-[(furan-2-yl)methyl]-1H-benzimidazol-2-amine
    46485 WZF 2 C16 H15 N3 O InChI=1S/C16H15N3O/c17-16
    -18-11-13-6-7-14(10-15(13
    )19-16)20-9-8-12-4-2-1-3-
    5-12/h1-7,10-11H,8-9H2,(H
    2,17,18,19);
    OERLCDQFGMSRQW-UHFFFAOYSA-N    		 Nc1ncc2ccc(OCCc3ccccc3)cc2n1; c1ccc(cc1)
    CCOc2ccc3cnc(nc3c2)N    		 7-(2-phenylethoxy)quinazolin-2-amine
    46486 WZG 2 C22 H38 N7 O16 P3 S InChI=1S/C22H38N7O16P3S/c
    1-22(2,17(32)20(33)25-5-4
    -13(30)24-6-7-49-3)9-42-4
    8(39,40)45-47(37,38)41-8-
    12-16(44-46(34,35)36)15(3
    1)21(43-12)29-11-28-14-18
    (23)26-10-27-19(14)29/h10
    -12,15-17,21,31-32H,4-9H2
    ,1-3H3,(H,24,30)(H,25,33)
    (H,37,38)(H,39,40)(H2,23,
    26,27)(H2,34,35,36)/t12-,
    15-,16-,17+,21-/m1/s1;
    NYNSZKVCAZNSEH-GORZOVPNSA-N    		 CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O
    )(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[
    C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23; n2c
    nc1n(cnc1c2N)C3C(C(C(O3)COP(O)(=O)OP(O)(
    =O)OCC(C)(C)C(O)C(=O)NCCC(NCCSC)=O)OP(O)
    (=O)O)O; CSCCNC(=O)CCNC(=O)[CH](O)C(C)(C
    )CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH
    ](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23;
    CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSC)O; CC(C)(COP(=O)(O)OP(=O)(O)OC[C@
    @H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N
    )O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC)O    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(methylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl dihydrogen diphosphate (non-preferred name)
    46487 WZH
    CHEMBL5565594    		 2 C20 H17 N5 O4 S2 InChI=1S/C20H17N5O4S2/c1-
    12-2-4-13(5-3-12)18-16(10
    -21)19(27)25-20(24-18)30-
    11-17(26)23-14-6-8-15(9-7
    -14)31(22,28)29/h2-9H,11H
    2,1H3,(H,23,26)(H2,22,28,
    29)(H,24,25,27);
    AIBZOXIWLFUJES-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2c(c(nc(n2)SCC(=O)Nc3ccc(cc3
    )S(=O)(=O)N)O)C#N; Cc1ccc(cc1)c2nc(SCC(=
    O)Nc3ccc(cc3)[S](N)(=O)=O)nc(O)c2C#N    		 2-[5-cyano-4-(4-methylphenyl)-6-oxidanyl-pyrimidin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)ethanamide;
    2-((5-cyano-4-hydroxy-6-(p-tolyl)pyrimidin-2-yl)thio)-N-(4-sulfamoylphenyl)acetamide
    46488 WZJ
    ZINC000000163149    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-4-5(
    2)6(8-3)7(9)10/h5-6,8H,4H
    2,1-3H3,(H,9,10)/t5-,6+/m
    1/s1;
    KSPIYJQBLVDRRI-RITPCOANSA-N    		 CC[CH](C)[CH](NC)C(O)=O; N(C)C(C(=O)O)C(
    C)CC; CCC(C)C(C(=O)O)NC; CC[C@@H](C)[C@H
    ](NC)C(O)=O; CC[C@@H](C)[C@@H](C(=O)O)NC    		 N-methyl-L-alloisoleucine
    46489 WZK 4 C24 H22 Cl N3 O2 S InChI=1S/C24H22ClN3O2S/c1
    -27(2)19-6-8-20(9-7-19)28
    (14-21-11-18(25)15-31-21)
    23(30)10-17-13-26-12-16-4
    -3-5-22(29)24(16)17/h3-9,
    11-13,15,29H,10,14H2,1-2H
    3;
    MFBXSZVUWIECDS-UHFFFAOYSA-N    		 Clc1cc(CN(C(=O)Cc2cncc3cccc(O)c32)c2ccc(
    cc2)N(C)C)sc1; CN(C)c1ccc(cc1)N(Cc2cc(cs
    2)Cl)C(=O)Cc3cncc4c3c(ccc4)O; CN(C)c1ccc
    (cc1)N(Cc2scc(Cl)c2)C(=O)Cc3cncc4cccc(O)
    c34    		 N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(5-hydroxyisoquinolin-4-yl)acetamide
    46490 WZL 1 C14 H11 Br N2 O InChI=1S/C14H11BrN2O/c15-
    11-7-4-8-12-13(11)16-14(1
    8)17(12)9-10-5-2-1-3-6-10
    /h1-8H,9H2,(H,16,18);
    DXQIMXWTZLDPOP-UHFFFAOYSA-N    		 c1ccc(cc1)CN2c3cccc(c3NC2=O)Br; Brc1cccc
    2N(Cc3ccccc3)C(=O)Nc12    		 7-bromanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one
    46491 WZM
    CHEMBL3468572
    ZINC000095408844    		 1 C10 H14 N4 O InChI=1S/C10H14N4O/c1-14(
    7-3-2-4-7)9-6-5-8(10(11)1
    5)12-13-9/h5-7H,2-4H2,1H3
    ,(H2,11,15);
    ASDJKAINAVUHGV-UHFFFAOYSA-N    		 CN(C1CCC1)c2ccc(nn2)C(N)=O; CN(c1ccc(nn1
    )C(=O)N)C2CCC2; c1(ccc(nn1)N(C)C2CCC2)C(
    =O)N    		 6-[cyclobutyl(methyl)amino]pyridazine-3-carboxamide
    46492 WZN 2 C54 H47 Ir N7 O3 InChI=1S/C24H27N5O3.2C15H
    10N.Ir/c1-24(2,3)32-23(31
    )29-21(14-17-9-12-25-13-1
    0-17)22(30)28-16-18-7-8-2
    0(27-15-18)19-6-4-5-11-26
    -19;2*1-2-6-12(7-3-1)15-1
    1-10-13-8-4-5-9-14(13)16-
    15;/h4-13,15,21H,14,16H2,
    1-3H3,(H,28,30)(H,29,31);
    2*1-6,8-11H;/q;;;+1/t21-;
    ;;/m0.../s1;
    BRIRMWJPBLCYOR-YDULTXHLSA-N    		 CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)NCc1ccc2
    c3ccccn3[Ir+]34(c5ccccc5c5ccc6ccccc6n53)
    (c3ccccc3c3ccc5ccccc5n34)n2c1; CC(C)(C)O
    C(=O)N[C@@H](Cc1ccncc1)C(=O)NCC2=C[N]3=C
    (C=C2)C4=CC=CC=[N]4[Ir+]356(c7ccccc7C8=[
    N]5c9ccccc9C=C8)c1ccccc1C1=CC=C2C=CC=CC2
    =[N]61; CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)
    NCC2=C[N]3=C(C=C2)C4=CC=CC=[N]4[Ir+]356(
    c7ccccc7C8=[N]5c9ccccc9C=C8)c1ccccc1C1=C
    C=C2C=CC=CC2=[N]61; CC(C)(C)OC(=O)N[C@@H
    ](Cc1ccncc1)C(=O)NCc2ccc(nc2)c3ccccn3.[I
    r+](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc
    9ccccc9n8; CC(C)(C)OC(=O)N[CH](Cc1ccncc1
    )C(=O)NCc2ccc(nc2)c3ccccn3.[Ir+](c4ccccc
    4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8    		 {tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
    46493 WZO 11 C12 H21 N5 O13 P3 S InChI=1S/C12H20N5O13P3S/c
    1-16-4-17(9-6(16)10(19)15
    -12(13)14-9)11-8(26-2)7(1
    8)5(28-11)3-27-32(23,24)3
    0-33(25,34)29-31(20,21)22
    /h4-5,7-8,11,18H,3H2,1-2H
    3,(H6-,13,14,15,19,20,21,
    22,23,24,25,34)/p+1/t5-,7
    -,8-,11-,33-/m1/s1;
    NSORGZXNYGWJBQ-ZRDSBRMSSA-O    		 CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](S)(=
    O)O[P](O)(O)=O)O[CH]1n2c[n+](C)c3C(=O)NC
    (=Nc23)N; CO[C@@H]1[C@H](O)[C@@H](CO[P](
    O)(=O)O[P@@](S)(=O)O[P](O)(O)=O)O[C@H]1n
    2c[n+](C)c3C(=O)NC(=Nc23)N; C[n+]1cn(c2c
    1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=
    O)(OP(=O)(O)O)S)O)OC; C[n+]1cn(c2c1C(=O)
    NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    P(=O)(O)O[P@@](=O)(OP(=O)(O)O)S)O)OC    		 [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(sulfanyl)phosphoryl] hydrogen phosphate
    46494 WZP
    ZINC000065539364    		 2 C11 H22 N2 O InChI=1S/C11H22N2O/c1-9(2
    )11(14)13-7-5-12(6-8-13)1
    0(3)4/h9-10H,5-8H2,1-4H3;
    PVZWQFPZWARZQU-UHFFFAOYSA-N    		 C1CN(C(C(C)C)=O)CCN1C(C)C; CC(C)N1CCN(CC
    1)C(=O)C(C)C; CC(C)C(=O)N1CCN(CC1)C(C)C    		 2-methyl-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one
    46495 WZQ 4 C21 H31 N5 O3 S InChI=1S/C21H31N5O3S/c27-
    19(6-2-1-5-18-20-16(13-30
    -18)25-21(28)26-20)23-8-7
    -22-11-15-10-14-4-3-9-29-
    17(14)12-24-15/h10,12,16,
    18,20,22H,1-9,11,13H2,(H,
    23,27)(H2,25,26,28)/t16-,
    18-,20-/m0/s1;
    MHAGGLFGLHLTFP-QRFRQXIXSA-N    		 c1c2c(cnc1CNCCNC(=O)CCCC[C@H]3[C@@H]4[C@
    H](CS3)NC(=O)N4)OCCC2; O=C(CCCC[CH]1SC[C
    H]2NC(=O)N[CH]12)NCCNCc3cc4CCCOc4cn3; c1
    c2c(cnc1CNCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4
    )OCCC2; O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[
    C@H]12)NCCNCc3cc4CCCOc4cn3    		 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)ethyl]pentanamide
    46496 WZR
    ZINC000066089335    		 1 C15 H13 N O2 InChI=1S/C15H13NO2/c17-11
    -6-7-12-13(10-4-2-1-3-5-1
    0)9-15(18)16-14(12)8-11/h
    1-8,13,17H,9H2,(H,16,18)/
    t13-/m1/s1;
    QBMKHRHNYHHUAR-CYBMUJFWSA-N    		 c1ccc(cc1)C2CC(=O)Nc3c2ccc(c3)O; Oc1ccc2
    [C@H](CC(=O)Nc2c1)c3ccccc3; c1ccc(cc1)[C
    @H]2CC(=O)Nc3c2ccc(c3)O; Oc1ccc2[CH](CC(
    =O)Nc2c1)c3ccccc3    		 (4~{R})-7-oxidanyl-4-phenyl-3,4-dihydro-1~{H}-quinolin-2-one
    46497 WZS 1 C15 H22 N2 O InChI=1S/C15H22N2O/c1-13(
    18)17-11-8-15(9-12-17)16-
    10-7-14-5-3-2-4-6-14/h2-6
    ,15-16H,7-12H2,1H3;
    UKFIGIFDDSVHCR-UHFFFAOYSA-N    		 c2c(CCNC1CCN(C(C)=O)CC1)cccc2; CC(=O)N1C
    CC(CC1)NCCc2ccccc2    		 1-{4-[(2-phenylethyl)amino]piperidin-1-yl}ethan-1-one
    46498 WZT
    ZINC000002391325    		 2 C7 H9 O4 P InChI=1S/C7H9O4P/c8-12(9,
    10)11-6-7-4-2-1-3-5-7/h1-
    5H,6H2,(H2,8,9,10);
    YTFJQDNGSQJFNA-UHFFFAOYSA-N    		 O[P](O)(=O)OCc1ccccc1; c1ccc(cc1)COP(=O)
    (O)O    		 (phenylmethyl) dihydrogen phosphate
    46499 WZU
    CHEMBL5287682    		 1 C18 H22 N6 O3 InChI=1S/C18H22N6O3/c25-1
    7-13-3-1-4-15(21-13)22-16
    -10-14(23-24-16)11-5-6-12
    (9-11)27-18(26)20-8-2-7-1
    9-17/h1,3-4,10-12H,2,5-9H
    2,(H,19,25)(H,20,26)(H2,2
    1,22,23,24)/t11-,12+/m0/s
    1;
    PAUCLFRVLMCKBQ-NWDGAFQWSA-N    		 O=C1NCCCNC(=O)OC2CC(CC2)c2cc(n[NH]2)Nc2c
    ccc1n2; c1cc2nc(c1)Nc3cc([nH]n3)C4CCC(C4
    )OC(=O)NCCCNC2=O; O=C1NCCCNC(=O)c2cccc(N
    c3cc([nH]n3)[CH]4CC[CH](C4)O1)n2; O=C1NC
    CCNC(=O)c2cccc(Nc3cc([nH]n3)[C@H]4CC[C@H
    ](C4)O1)n2; c1cc2nc(c1)Nc3cc([nH]n3)[C@H
    ]4CC[C@H](C4)OC(=O)NCCCNC2=O    		 (7S,10R)-11-oxa-2,4,5,13,17,23-hexaazatetracyclo[17.3.1.1~3,6~.1~7,10~]pentacosa-1(23),3(25),5,19,21-pentaene-12,18-dione
    46500 WZV
    ZINC000095920556    		 6 C20 H20 F3 N5 O3 InChI=1S/C20H20F3N5O3/c1-
    19(9-16(29)28(2)18(24)27-
    19)12-4-3-5-13(8-12)26-17
    (30)15-7-6-14(10-25-15)31
    -11-20(21,22)23/h3-8,10H,
    9,11H2,1-2H3,(H2,24,27)(H
    ,26,30)/t19-/m0/s1;
    ZJFIBYCNZHIVEL-IBGZPJMESA-N    		 CN1C(=N[C](C)(CC1=O)c2cccc(NC(=O)c3ccc(O
    CC(F)(F)F)cn3)c2)N; CN1C(=N[C@@](C)(CC1=
    O)c2cccc(NC(=O)c3ccc(OCC(F)(F)F)cn3)c2)N
    ; O=C3N(C(=NC(c2cccc(NC(=O)c1ncc(OCC(F)(
    F)F)cc1)c2)(C)C3)N)C; C[C@]1(CC(=O)N(C(=
    N1)N)C)c2cccc(c2)NC(=O)c3ccc(cn3)OCC(F)(
    F)F; CC1(CC(=O)N(C(=N1)N)C)c2cccc(c2)NC(
    =O)c3ccc(cn3)OCC(F)(F)F    		 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide
    46501 WZW 0 C23 H30 N13 O13 P2 InChI=1S/C23H30N13O13P2/c
    24-16-10-17(28-5-27-16)33
    (6-29-10)20-14(39)12(37)8
    (48-20)3-46-50(42,43)35-1
    -2-36(23(35)26)51(44,45)4
    7-4-9-13(38)15(40)21(49-9
    )34-7-30-11-18(34)31-22(2
    5)32-19(11)41/h1-2,5-9,12
    -15,20-21,37-40H,3-4,26H2
    ,(H,42,43)(H,44,45)(H2,24
    ,27,28)(H3,25,31,32,41)/t
    8-,9-,12-,13-,14-,15-,20-
    ,21-/m1/s1;
    UTMQQHPBLGAUQK-NAGRZYTCSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)([N]
    4=C(N(C=C4)P(=O)(O)OCC5C(C(C(O5)n6cnc7c6
    N=C(NC7=O)N)O)O)N)O)O)O)N; c1nc(c2c(n1)n
    (cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O
    )([N]4=C(N(C=C4)P(=O)(O)OC[C@@H]5[C@H]([
    C@H]([C@@H](O5)n6cnc7c6N=C(NC7=O)N)O)O)N
    )O)O)O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH
    ](CO[P](O)(=O)n4cc[n](c4N)[P](O)(=O)OC[C
    H]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)
    [CH](O)[CH]3O; NC1=Nc2n(cnc2C(=O)N1)[C@@
    H]3O[C@H](CO[P](O)(=O)n4cc[n](c4N)[P](O)
    (=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cn
    c7c(N)ncnc67)[C@@H](O)[C@H]3O    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[2-azanyl-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]imidazol-1-yl]phosphinic acid
    46502 WZX
    ZINC000005159488    		 1 C12 H14 N2 O3 InChI=1S/C12H14N2O3/c1-2-
    17-12(16)8-14-7-11(15)13-
    9-5-3-4-6-10(9)14/h3-6H,2
    ,7-8H2,1H3,(H,13,15);
    VDWCBOWYLRLNMN-UHFFFAOYSA-N    		 CCOC(=O)CN1CC(=O)Nc2ccccc12; CCOC(=O)CN1
    CC(=O)Nc2c1cccc2    		 ethyl 2-(3-oxidanylidene-2,4-dihydroquinoxalin-1-yl)ethanoate
    46503 WZY
    ZINC000001566885    		 11 C9 H12 N2 O2 InChI=1S/C9H12N2O2/c1-13-
    8-4-2-7(3-5-8)11-9(12)6-1
    0/h2-5H,6,10H2,1H3,(H,11,
    12);
    MAVJTZKUNOKGPF-UHFFFAOYSA-N    		 COc1ccc(cc1)NC(=O)CN; N(c1ccc(cc1)OC)C(C
    N)=O; COc1ccc(NC(=O)CN)cc1    		 N-(4-methoxyphenyl)glycinamide
    46504 WZZ
    CHEMBL5276678    		 1 C17 H23 N5 O2 InChI=1S/C17H23N5O2/c1-11
    (2)19-17(23)24-13-7-6-12(
    9-13)14-10-16(22-21-14)20
    -15-5-3-4-8-18-15/h3-5,8,
    10-13H,6-7,9H2,1-2H3,(H,1
    9,23)(H2,18,20,21,22)/t12
    -,13+/m0/s1;
    RNCRMJAZEFHCPK-QWHCGFSZSA-N    		 CC(C)NC(=O)O[CH]1CC[CH](C1)c2[nH]nc(Nc3c
    cccn3)c2; CC(C)NC(=O)O[C@@H]1CC[C@@H](C1
    )c2cc(n[nH]2)Nc3ccccn3; CC(C)NC(=O)OC1CC
    C(C1)c2cc(n[nH]2)Nc3ccccn3; CC(C)NC(=O)O
    [C@@H]1CC[C@@H](C1)c2[nH]nc(Nc3ccccn3)c2
    ; CC(C)NC(=O)OC1CCC(C1)c1cc(Nc2ncccc2)n[
    NH]1    		 (1R,3S)-3-{3-[(pyridin-2-yl)amino]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate
    46505 X 0 C27 H27 N5 O14 P InChI=1S/C27H26N5O14P/c1-
    41-11-5-12-17(21-16(11)8-
    2-3-9(33)15(8)25(37)45-21
    )18-20(35)24(46-26(18)44-
    12)32-7-31(22-19(32)23(36
    )30-27(28)29-22)14-4-10(3
    4)13(43-14)6-42-47(38,39)
    40/h5,7,10,13-14,18,20,24
    ,26,34-35H,2-4,6H2,1H3,(H
    4-,28,29,30,36,38,39,40)/
    p+1/t10-,13+,14+,18+,20+,
    24+,26-/m0/s1;
    OBYKYKOLZOZQPE-MHRKVAGWSA-O    		 COc1cc2O[C@H]3O[C@H]([C@H](O)[C@H]3c2c4O
    C(=O)C5=C(CCC5=O)c14)[n+]6cn([C@H]7C[C@H
    ](O)[C@@H](CO[P](O)(O)=O)O7)c8N=C(N)NC(=
    O)c68; P(=O)(O)(O)OCC1OC(CC1O)n2c[n+](c3
    C(=O)NC(N)=Nc23)C8OC7Oc6cc(c5C=4CCC(=O)C
    =4C(Oc5c6C7C8O)=O)OC; COc1cc2O[CH]3O[CH]
    ([CH](O)[CH]3c2c4OC(=O)C5=C(CCC5=O)c14)[
    n+]6cn([CH]7C[CH](O)[CH](CO[P](O)(O)=O)O
    7)c8N=C(N)NC(=O)c68; COc1cc2c(c3c1C4=C(C
    (=O)CC4)C(=O)O3)C5C(C(OC5O2)[n+]6cn(c7c6
    C(=O)NC(=N7)N)C8CC(C(O8)COP(=O)(O)O)O)O;
    COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@
    H]5[C@H]([C@@H](O[C@@H]5O2)[n+]6cn(c7c6C
    (=O)NC(=N7)N)[C@H]8C[C@@H]([C@H](O8)COP(
    =O)(O)O)O)O    		 2'-DEOXY-N7-(8,9-DIHYDRO-9-HYDROXY-10-DEHYDROXY-AFLATOXIN)GUANOSINE MONOPHOSPHATE
    46506 X00
    ZINC000231558080    		 2 C44 H58 N4 O3 S2 Si2 InChI=1S/C44H58N4O3S2Si2/
    c1-52-39-23-37(43(49)47-1
    7-13-33(14-18-47)35-11-7-
    9-31(21-35)29-45)25-41(27
    -39)54(3,4)51-55(5,6)42-2
    6-38(24-40(28-42)53-2)44(
    50)48-19-15-34(16-20-48)3
    6-12-8-10-32(22-36)30-46/
    h7-12,21-28,33-34H,13-20,
    29-30,45-46H2,1-6H3;
    MOGPKFKDWOMWNP-UHFFFAOYSA-N    		 C[Si](C)(c1cc(cc(c1)SC)C(=O)N2CCC(CC2)c3
    cccc(c3)CN)O[Si](C)(C)c4cc(cc(c4)SC)C(=O
    )N5CCC(CC5)c6cccc(c6)CN; CSc1cc(cc(c1)[S
    i](C)(C)O[Si](C)(C)c2cc(SC)cc(c2)C(=O)N3
    CCC(CC3)c4cccc(CN)c4)C(=O)N5CCC(CC5)c6cc
    cc(CN)c6; O=C(c1cc(cc(SC)c1)[Si](O[Si](c
    4cc(C(=O)N3CCC(c2cccc(c2)CN)CC3)cc(SC)c4
    )(C)C)(C)C)N6CCC(c5cccc(c5)CN)CC6    		 {(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
    46507 X01
    ZINC000095921353    		 1 C10 H7 N5 O InChI=1S/C10H7N5O/c11-4-6
    -1-2-8(16)7(3-6)9-13-5-14
    -10(12)15-9/h1-3,5,16H,(H
    2,12,13,14,15);
    ATWKNNOBDMPYCY-UHFFFAOYSA-N    		 Nc1ncnc(n1)c2cc(ccc2O)C#N; N#Cc1cc(c(O)c
    c1)c2ncnc(n2)N; c1cc(c(cc1C#N)c2ncnc(n2)
    N)O    		 3-(4-amino-1,3,5-triazin-2-yl)-4-hydroxybenzonitrile
    46508 X02
    CHEMBL2377862
    ZINC000001817699    		 1 C13 H13 N3 O S InChI=1S/C13H13N3OS/c1-2-
    8-15-13-16-12(14)11(18-13
    )10(17)9-6-4-3-5-7-9/h2-7
    H,1,8,14H2,(H,15,16);
    NJWGWVLFRYCKGD-UHFFFAOYSA-N    		 Nc1nc(NCC=C)sc1C(=O)c2ccccc2; C=CCNc1nc(
    c(s1)C(=O)c2ccccc2)N; O=C(c1sc(nc1N)NC/C
    =C)c2ccccc2    		 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phenyl)methanone
    46509 X03
    ZINC000008996572    		 1 C13 H22 N4 O InChI=1S/C13H22N4O/c1-4-1
    3(2,3)8-5-6-10-9(7-8)11(1
    7-16-10)12(18)15-14/h8H,4
    -7,14H2,1-3H3,(H,15,18)(H
    ,16,17)/t8-/m1/s1;
    YAHBQFQHOVVECT-MRVPVSSYSA-N    		 CCC(C)(C)C1CCc2c(c(n[nH]2)C(=O)NN)C1; CC
    C(C)(C)[CH]1CCc2[nH]nc(C(=O)NN)c2C1; O=C
    (c1nnc2c1CC(CC2)C(C)(C)CC)NN; CCC(C)(C)[
    C@@H]1CCc2c(c(n[nH]2)C(=O)NN)C1; CCC(C)(
    C)[C@@H]1CCc2[nH]nc(C(=O)NN)c2C1    		 (5R)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
    46510 X04
    ZINC000033821556    		 2 C8 H11 N2 O6 P InChI=1S/C8H11N2O6P/c1-4-
    7(12)5(2-11)6(8(9)10-4)3-
    16-17(13,14)15/h2,12H,3H2
    ,1H3,(H2,9,10)(H2,13,14,1
    5);
    XHTUTGLXZYJZRY-UHFFFAOYSA-N    		 Cc1c(c(c(c(n1)N)COP(=O)(O)O)C=O)O; O=Cc1
    c(O)c(nc(N)c1COP(=O)(O)O)C; Cc1nc(N)c(CO
    [P](O)(O)=O)c(C=O)c1O    		 (2-AMINO-4-FORMYL-5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE;
    6-AMINO-PYRIDOXAL-5'-PHOSPHATE
    46511 X05 2 C8 H16 N2 O3 InChI=1S/C8H16N2O3/c9-4-3
    -10-2-1-5(11)6(10)8(13)7(
    4)12/h4-8,11-13H,1-3,9H2/
    t4-,5-,6+,7+,8+/m0/s1;
    LKBIVYWSUHFIBP-TVNFTVLESA-N    		 N[CH]1CN2CC[CH](O)[CH]2[CH](O)[CH]1O; C1
    C[N@@]2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1
    O)O)O)N; OC1CCN2C1C(O)C(O)C(N)C2; C1CN2C
    C(C(C(C2C1O)O)O)N; N[C@H]1CN2CC[C@H](O)[
    C@@H]2[C@@H](O)[C@@H]1O    		 AMINO-CASTANOSPERMINE;
    (1S,6S,7R,8R,8AR)-6-AMINOOCTAHYDROINDOLIZINE-1,7,8-TRIOL
    46512 X06
    ZINC000000389253    		 1 C9 H8 Cl N5 O InChI=1S/C9H8ClN5O/c10-4-
    1-2-6(16)5(3-4)7-13-8(11)
    15-9(12)14-7/h1-3,16H,(H4
    ,11,12,13,14,15);
    NOWKBXMQKRTOCM-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)c2nc(nc(n2)N)N)O; Clc1cc(c(
    O)cc1)c2nc(nc(n2)N)N; Nc1nc(N)nc(n1)c2cc
    (Cl)ccc2O    		 4-chloro-2-(4,6-diamino-1,3,5-triazin-2-yl)phenol
    46513 X07
    CHEMBL1530562
    ZINC000004755142    		 1 C13 H12 N4 O3 InChI=1S/C13H12N4O3/c14-1
    3(18)11-6-10(17(19)20)3-4
    -12(11)16-8-9-2-1-5-15-7-
    9/h1-7,16H,8H2,(H2,14,18);
    YGOUPMYBESSSAI-UHFFFAOYSA-N    		 [O-][N+](=O)c2ccc(NCc1cccnc1)c(C(=O)N)c2
    ; c1cc(cnc1)CNc2ccc(cc2C(=O)N)[N+](=O)[O
    -]; NC(=O)c1cc(ccc1NCc2cccnc2)[N+]([O-])
    =O    		 5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
    46514 X08 4 C19 H29 N5 O2 S InChI=1S/C19H29N5O2S/c1-1
    3-6-7-14(22-10-13)11-20-8
    -9-21-17(25)5-3-2-4-16-18
    -15(12-27-16)23-19(26)24-
    18/h6-7,10,15-16,18,20H,2
    -5,8-9,11-12H2,1H3,(H,21,
    25)(H2,23,24,26)/t15-,16-
    ,18-/m0/s1;
    OQHGPOCPZMPZKJ-BQFCYCMXSA-N    		 Cc1ccc(CNCCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N
    [CH]23)nc1; Cc1ccc(nc1)CNCCNC(=O)CCCCC2C
    3C(CS2)NC(=O)N3; Cc1ccc(nc1)CNCCNC(=O)CC
    CC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3; Cc1cc
    c(CNCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[
    C@H]23)nc1    		 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[(5-methylpyridin-2-yl)methylamino]ethyl]pentanamide
    46515 X09 2 C8 H16 N2 O3 InChI=1S/C8H16N2O3/c9-3-4
    -7(12)8(13)6-5(11)1-2-10(
    4)6/h4-8,11-13H,1-3,9H2/t
    4-,5+,6-,7-,8-/m1/s1;
    RTYGUSZVNGAYPW-OZRXBMAMSA-N    		 NC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O
    )CCN12; C1CN2C(C(C(C2C1O)O)O)CN; C1C[N@]
    2[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)C
    N; OC2C1N(C(C(O)C1O)CN)CC2; NC[CH]1[CH](
    O)[CH](O)[CH]2[CH](O)CCN12    		 AMINO-AUSTRALINE;
    (1R,2R,3R,7S,7AR)-3-(AMINOMETHYL)HEXAHYDRO-1H-PYRROLIZINE-1,2,7-TRIOL
    46516 X0A
    CHEMBL5404071
    ZINC000000405424    		 1 C15 H12 Cl N5 O InChI=1S/C15H12ClN5O/c16-
    9-6-7-12(22)11(8-9)13-19-
    14(17)21-15(20-13)18-10-4
    -2-1-3-5-10/h1-8,22H,(H3,
    17,18,19,20,21);
    GLZDHSRHLCFCED-UHFFFAOYSA-N    		 c1ccc(cc1)Nc2nc(nc(n2)N)c3cc(ccc3O)Cl; C
    lc3cc(c1nc(nc(n1)Nc2ccccc2)N)c(O)cc3; Nc
    1nc(Nc2ccccc2)nc(n1)c3cc(Cl)ccc3O    		 2-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]-4-chlorophenol
    46517 X0B
    CHEMBL3342187
    ZINC000098209595    		 2 C31 H29 N5 O3 S2 InChI=1S/C31H29N5O3S2/c32
    -18-19-10-14-22(15-11-19)
    39-16-4-9-27-28(30(37)38)
    34-29(40-27)21-13-12-20-5
    -3-7-24(23(20)17-21)35-36
    -31-33-25-6-1-2-8-26(25)4
    1-31/h1-2,6,8,10-15,17H,3
    -5,7,9,16,18,32H2,(H,33,3
    6)(H,37,38)/b35-24+;
    JKMWZKPAXZBYEH-JWHWKPFMSA-N    		 c1ccc2c(c1)nc(s2)N/N=C/3\CCCc4c3cc(cc4)c
    5nc(c(s5)CCCOc6ccc(cc6)CN)C(=O)O; NCc1cc
    c(OCCCc2sc(nc2C(O)=O)c3ccc4CCC\C(=N/Nc5s
    c6ccccc6n5)c4c3)cc1; O=C(O)c1nc(sc1CCCOc
    2ccc(cc2)CN)c3ccc6c(c3)/C(=N/Nc4nc5ccccc
    5s4)CCC6; c1ccc2c(c1)nc(s2)NN=C3CCCc4c3c
    c(cc4)c5nc(c(s5)CCCOc6ccc(cc6)CN)C(=O)O;
    NCc1ccc(OCCCc2sc(nc2C(O)=O)c3ccc4CCCC(=
    NNc5sc6ccccc6n5)c4c3)cc1    		 5-[3-[4-(aminomethyl)phenoxy]propyl]-2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-thiazole-4-carboxylic acid
    46518 X0D
    CHEMBL3125475
    ZINC000098209596    		 2 C26 H28 F2 N2 O4 S InChI=1S/C26H28F2N2O4S/c1
    -4-12-30(26(34)29-23(25(3
    2)33)16-35-15-17(2)3)24(3
    1)20-7-5-6-18(13-20)8-9-1
    9-10-11-21(27)14-22(19)28
    /h5-7,10-11,13-14,17,23H,
    4,12,15-16H2,1-3H3,(H,29,
    34)(H,32,33)/t23-/m0/s1;
    KBNODIQMRDIBMX-QHCPKHFHSA-N    		 CCCN(C(=O)N[CH](CSCC(C)C)C(O)=O)C(=O)c1c
    ccc(c1)C#Cc2ccc(F)cc2F; CCCN(C(=O)c1cccc
    (c1)C#Cc2ccc(cc2F)F)C(=O)NC(CSCC(C)C)C(=
    O)O; CCCN(C(=O)N[C@@H](CSCC(C)C)C(O)=O)C
    (=O)c1cccc(c1)C#Cc2ccc(F)cc2F; Fc2cc(F)c
    cc2C#Cc1cccc(C(=O)N(C(=O)NC(C(=O)O)CSCC(
    C)C)CCC)c1; CCCN(C(=O)c1cccc(c1)C#Cc2ccc
    (cc2F)F)C(=O)N[C@@H](CSCC(C)C)C(=O)O    		 (R)-2-(3-(3-((2,4-DIFLUOROPENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)-3-(ISOBUTYLTHIO) PROPANOIC ACID
    46519 X0E 1 C54 H47 Ir N7 O3 InChI=1S/C24H27N5O3.2C15H
    10N.Ir/c1-24(2,3)32-23(31
    )29-21(14-17-9-12-25-13-1
    0-17)22(30)28-16-18-7-8-2
    0(27-15-18)19-6-4-5-11-26
    -19;2*1-2-6-12(7-3-1)15-1
    1-10-13-8-4-5-9-14(13)16-
    15;/h4-13,15,21H,14,16H2,
    1-3H3,(H,28,30)(H,29,31);
    2*1-6,8-11H;/q;;;+1/t21-;
    ;;/m1.../s1;
    BRIRMWJPBLCYOR-RFCADEKQSA-N    		 CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)NCc1ccc2
    c3ccccn3[Ir+]34(c5ccccc5c5ccc6ccccc6n53)
    (c3ccccc3c3ccc5ccccc5n34)n2c1; CC(C)(C)O
    C(=O)N[C@H](Cc1ccncc1)C(=O)NCC2=C[N]3=C(
    C=C2)C4=CC=CC=[N]4[Ir+]356(c7ccccc7C8=[N
    ]5c9ccccc9C=C8)c1ccccc1C1=CC=C2C=CC=CC2=
    [N]61; CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)N
    CC2=C[N]3=C(C=C2)C4=CC=CC=[N]4[Ir+]356(c
    7ccccc7C8=[N]5c9ccccc9C=C8)c1ccccc1C1=CC
    =C2C=CC=CC2=[N]61; CC(C)(C)OC(=O)N[CH](C
    c1ccncc1)C(=O)NCc2ccc(nc2)c3ccccn3.[Ir+]
    (c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9cc
    ccc9n8; CC(C)(C)OC(=O)N[C@H](Cc1ccncc1)C
    (=O)NCc2ccc(nc2)c3ccccn3.[Ir+](c4ccccc4c
    5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8    		 {tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium
    46520 X0F
    CHEMBL4447209
    ZINC000087529133    		 1 C10 H16 N5 O14 P3 InChI=1S/C10H16N5O14P3/c1
    1-7-4-8(14-10(18)13-7)15(
    2-12-4)9-6(17)5(16)3(27-9
    )1-26-31(22,23)29-32(24,2
    5)28-30(19,20)21/h2-3,5-6
    ,9,16-17H,1H2,(H,22,23)(H
    ,24,25)(H2,19,20,21)(H3,1
    1,13,14,18)/t3-,5-,6-,9-/
    m1/s1;
    DJHOBIUAJLDRDQ-UUOKFMHZSA-N    		 NC1=C2N=CN([C@@H]3O[C@H](CO[P](O)(=O)O[P
    ](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C2
    =NC(=O)N1; C1=NC2=C(NC(=O)N=C2N1C3C(C(C(
    O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N;
    O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC
    3=C(N)NC(=O)N=C32)C(O)C1O; C1=NC2=C(NC(=
    O)N=C2N1C3[C@@H]([C@@H]([C@H](O3)COP(=O)
    (O)OP(=O)(O)OP(=O)(O)O)O)O)N; NC1=C2N=CN
    ([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](
    O)(O)=O)[CH](O)[CH]3O)C2=NC(=O)N1    		 2-oxo-2-hydroadenosine 5'-(tetrahydrogen triphosphate)
    46521 X0G
    ZINC000040493773    		 5 C10 H15 N3 O2 InChI=1S/C10H15N3O2/c1-2-
    8(1)10-11-9(15-12-10)7-13
    -3-5-14-6-4-13/h8H,1-7H2;
    PAJXOLYFZZURHI-UHFFFAOYSA-N    		 C3N(Cc1nc(no1)C2CC2)CCOC3; C1CC1c2nc(on2
    )CN3CCOCC3; C1CN(CCO1)Cc2onc(n2)C3CC3    		 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]morpholine
    46522 X0H
    ZINC000011804094    		 1 C12 H11 N O3 InChI=1S/C12H11NO3/c1-16-
    12(15)7-8-6-11(14)13-10-5
    -3-2-4-9(8)10/h2-6H,7H2,1
    H3,(H,13,14);
    KLDVSXHBYSMHNT-UHFFFAOYSA-N    		 COC(=O)CC1=CC(=O)Nc2ccccc12; COC(=O)CC1=
    CC(=O)Nc2c1cccc2    		 methyl 2-(2-oxidanylidene-1~{H}-quinolin-4-yl)ethanoate
    46523 X0I 1 C20 H20 F3 N3 O3 InChI=1S/C20H20F3N3O3/c21
    -15-9-13(10-16(22)17(15)2
    3)11-5-7-12(8-6-11)18(19(
    27)26-29)25-20(28)24-14-3
    -1-2-4-14/h5-10,14,18,29H
    ,1-4H2,(H,26,27)(H2,24,25
    ,28)/t18-/m1/s1;
    XINQPEYJNGXEFY-GOSISDBHSA-N    		 c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO
    )NC(=O)NC3CCCC3; O=C(NC(c1ccc(cc1)c1cc(F
    )c(F)c(F)c1)C(=O)NO)NC1CCCC1; c1cc(ccc1c
    2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)NC3CCCC
    3; ONC(=O)[C@H](NC(=O)NC1CCCC1)c2ccc(cc2
    )c3cc(F)c(F)c(F)c3; ONC(=O)[CH](NC(=O)NC
    1CCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3    		 (2R)-2-(cyclopentylcarbamamido)-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide
    46524 X0J
    CHEMBL1236741
    ZINC000098209597    		 2 C42 H46 N6 O5 S2 InChI=1S/C42H46N6O5S2/c1-
    45(2)23-22-36(31-54-38-14
    -7-4-8-15-38)43-40-21-20-
    39(29-41(40)48(50)51)55(5
    2,53)44-42(49)34-16-18-37
    (19-17-34)47-26-24-46(25-
    27-47)30-32-10-9-13-35(28
    -32)33-11-5-3-6-12-33/h3-
    21,28-29,36,43H,22-27,30-
    31H2,1-2H3,(H,44,49)/t36-
    /m1/s1;
    YVZYKXDSCCZVEP-PSXMRANNSA-N    		 CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](=
    O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC
    4)Cc5cccc(c5)c6ccccc6; [O-][N+](=O)c2cc(
    ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)NC(=O
    )c6ccc(N5CCN(Cc4cc(c3ccccc3)ccc4)CC5)cc6
    ; CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+](
    [O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN
    (CC4)Cc5cccc(c5)c6ccccc6; CN(C)CCC(CSc1c
    cccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC
    (=O)c3ccc(cc3)N4CCN(CC4)Cc5cccc(c5)c6ccc
    cc6; CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[
    N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N
    4CCN(CC4)Cc5cccc(c5)c6ccccc6    		 4-[4-(biphenyl-3-ylmethyl)piperazin-1-yl]-N-{[4-({(1R)-3-(dimethylamino)-1-[(phenylsulfanyl)methyl]propyl}amino)-3-nitrophenyl]sulfonyl}benzamide
    46525 X0K 0 C28 H23 O5 P InChI=1S/C28H23O5P/c29-25
    (18-33-34(30)31)17-32-16-
    20-6-4-19(5-7-20)8-9-21-1
    0-11-24-13-12-22-2-1-3-23
    -14-15-26(21)28(24)27(22)
    23/h1-7,10-15,25,29-31H,1
    6-18H2/t25-/m0/s1;
    XBSOHNNZYGCRHJ-VWLOTQADSA-N    		 c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#Cc5ccc(cc5
    )COC[C@@H](COP(O)O)O; c1cc2ccc3ccc(c4c3c
    2c(c1)cc4)C#Cc5ccc(cc5)COCC(COP(O)O)O; O
    [CH](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2
    c3c45)COP(O)O; O[C@@H](COCc1ccc(cc1)C#Cc
    2ccc3ccc4cccc5ccc2c3c45)COP(O)O    		 [(2~{S})-2-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propyl] dihydrogen phosphite
    46526 X0L
    ZINC000032918835    		 1 C16 H14 N2 O2 InChI=1S/C16H14N2O2/c1-11
    -6-8-12(9-7-11)10-18-14-5
    -3-2-4-13(14)17-15(19)16(
    18)20/h2-9H,10H2,1H3,(H,1
    7,19);
    CDBRNCZLZWKJSM-UHFFFAOYSA-N    		 Cc1ccc(CN2C(=O)C(=O)Nc3ccccc23)cc1; Cc1c
    cc(cc1)CN2c3ccccc3NC(=O)C2=O    		 4-[(4-methylphenyl)methyl]-1~{H}-quinoxaline-2,3-dione
    46527 X0M
    ZINC000019274805    		 2 C11 H14 N2 O InChI=1S/C11H14N2O/c1-8(1
    4)13-10-6-9-4-2-3-5-11(9)
    12-7-10/h2-5,10,12H,6-7H2
    ,1H3,(H,13,14)/t10-/m0/s1;
    HCEIEGOMGWEGOJ-JTQLQIEISA-N    		 CC(=O)NC1Cc2ccccc2NC1; CC(=O)N[C@@H]1CNc
    2ccccc2C1; c2c1CC(CNc1ccc2)NC(C)=O; CC(=
    O)N[CH]1CNc2ccccc2C1; CC(=O)N[C@H]1Cc2cc
    ccc2NC1    		 N-[(3S)-1,2,3,4-tetrahydroquinolin-3-yl]acetamide
    46528 X0O 2 C10 H18 N3 O14 P3 InChI=1S/C10H18N3O14P3/c1
    -13-2-4(9(11)12-10(13)16)
    8-7(15)6(14)5(25-8)3-24-2
    9(20,21)27-30(22,23)26-28
    (17,18)19/h2,5-8,14-15H,3
    H2,1H3,(H,20,21)(H,22,23)
    (H2,11,12,16)(H2,17,18,19
    )/t5-,6-,7-,8+/m1/s1;
    JCPRKVWIOJLDIF-XUTVFYLZSA-N    		 CN1C=C(C(=NC1=O)N)[C@H]2[C@@H]([C@@H]([C
    @H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
    ; CN1C=C([C@@H]2O[C@H](CO[P](O)(=O)O[P](
    O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=N
    C1=O)N; CN1C=C([CH]2O[CH](CO[P](O)(=O)O[
    P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)C(=N
    C1=O)N; CN1C=C(C(=NC1=O)N)C2C(C(C(O2)COP
    (=O)(O)OP(=O)(O)OP(=O)(O)O)O)O    		 [[(2~{R},3~{S},4~{R},5~{S})-5-(4-azanyl-1-methyl-2-oxidanylidene-pyrimidin-5-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    46529 X0P
    ZINC000095921393    		 4 C30 H30 N2 O5 InChI=1S/C30H30N2O5/c1-32
    (18-23-9-6-10-27(37-3)28(
    23)30(34)35)19-24-15-21-7
    -4-5-8-22(21)16-26(24)29(
    33)31-17-20-11-13-25(36-2
    )14-12-20/h4-16H,17-19H2,
    1-3H3,(H,31,33)(H,34,35);
    CVSZNTHCTXGQIY-UHFFFAOYSA-N    		 COc1ccc(CNC(=O)c2cc3ccccc3cc2CN(C)Cc4ccc
    c(OC)c4C(O)=O)cc1; CN(Cc1cccc(c1C(=O)O)O
    C)Cc2cc3ccccc3cc2C(=O)NCc4ccc(cc4)OC; O=
    C(NCc1ccc(OC)cc1)c2cc4c(cc2CN(C)Cc3cccc(
    OC)c3C(=O)O)cccc4    		 2-methoxy-6-[[[3-[(4-methoxyphenyl)methylcarbamoyl]naphthalen-2-yl]methyl-methyl-amino]methyl]benzoic acid
    46530 X0Q
    CHEMBL2414070
    ZINC000095920717    		 1 C13 H9 N5 O2 S2 InChI=1S/C13H9N5O2S2/c14-
    7-9-2-1-3-10(6-9)18-8-11(
    16-17-18)12-4-5-13(21-12)
    22(15,19)20/h1-6,8H,(H2,1
    5,19,20);
    SUOSUWXLPRQCMG-UHFFFAOYSA-N    		 N[S](=O)(=O)c1sc(cc1)c2cn(nn2)c3cccc(c3)
    C#N; c1cc(cc(c1)n2cc(nn2)c3ccc(s3)S(=O)(
    =O)N)C#N; O=S(=O)(c3sc(c2nnn(c1cc(C#N)cc
    c1)c2)cc3)N    		 5-[1-(3-cyanophenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide
    46531 X0R
    CHEMBL3125476
    ZINC000098209598    		 2 C29 H25 Br F2 N2 O4 S InChI=1S/C29H25BrF2N2O4S/
    c1-2-14-34(29(38)33-26(28
    (36)37)18-39-17-20-7-11-2
    3(30)12-8-20)27(35)22-5-3
    -4-19(15-22)6-9-21-10-13-
    24(31)16-25(21)32/h3-5,7-
    8,10-13,15-16,26H,2,14,17
    -18H2,1H3,(H,33,38)(H,36,
    37)/t26-/m0/s1;
    WDPWVHPOPPOGPB-SANMLTNESA-N    		 CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O
    )NC(CSCc3ccc(cc3)Br)C(=O)O; CCCN(C(=O)N[
    CH](CSCc1ccc(Br)cc1)C(O)=O)C(=O)c2cccc(c
    2)C#Cc3ccc(F)cc3F; CCCN(C(=O)c1cccc(c1)C
    #Cc2ccc(cc2F)F)C(=O)N[C@@H](CSCc3ccc(cc3
    )Br)C(=O)O; CCCN(C(=O)N[C@@H](CSCc1ccc(B
    r)cc1)C(O)=O)C(=O)c2cccc(c2)C#Cc3ccc(F)c
    c3F; Brc1ccc(cc1)CSCC(C(=O)O)NC(=O)N(C(=
    O)c3cccc(C#Cc2ccc(F)cc2F)c3)CCC    		 (R)-3-(4-BROMOBENZYLTHIO)-2-(3-(3-((2,4-DIFLUOROPHENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)PROPANOIC ACID
    46532 X0S
    ZINC000007374465    		 9 C7 H8 Cl N O2 S InChI=1S/C7H8ClNO2S/c1-9-
    12(10,11)7-5-3-2-4-6(7)8/
    h2-5,9H,1H3;
    OSFAUZAAZLLTSW-UHFFFAOYSA-N    		 CN[S](=O)(=O)c1ccccc1Cl; c1c(S(NC)(=O)=O
    )c(Cl)ccc1; CNS(=O)(=O)c1ccccc1Cl    		 2-chloro-N-methylbenzene-1-sulfonamide
    46533 X0T
    ZINC000000057146    		 2 C10 H14 N4 O4 InChI=1S/C10H14N4O4/c1-12
    -8-7(9(17)13(2)10(12)18)1
    4(5-11-8)3-6(16)4-15/h5-6
    ,15-16H,3-4H2,1-2H3/t6-/m
    0/s1;
    KSCFJBIXMNOVSH-LURJTMIESA-N    		 CN1c2c(n(cn2)CC(CO)O)C(=O)N(C1=O)C; CN1C
    (=O)N(C)c2ncn(C[C@H](O)CO)c2C1=O; CN1C(=
    O)N(C)c2ncn(C[CH](O)CO)c2C1=O; CN1c2c(n(
    cn2)C[C@@H](CO)O)C(=O)N(C1=O)C; O=C2N(c1
    ncn(c1C(=O)N2C)CC(O)CO)C    		 7-[(2S)-2,3-DIHYDROXYPROPYL]-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE;
    DIPROPHYLLINE
    46534 X0U
    CHEMBL1236743
    ZINC000000254825    		 1 C9 H8 N2 O2 S InChI=1S/C9H8N2O2S/c10-9-
    11-5-3-6-7(4-8(5)14-9)13-
    2-1-12-6/h3-4H,1-2H2,(H2,
    10,11);
    IURPFIBKOPUBIT-UHFFFAOYSA-N    		 Nc1sc2cc3OCCOc3cc2n1; c1c2c(cc3c1OCCO3)s
    c(n2)N; O2c3cc1sc(nc1cc3OCC2)N    		 6,7-DIHYDRO[1,4]DIOXINO[2,3-F][1,3]BENZOTHIAZOL-2-AMINE
    46535 X0V
    CHEMBL1236744
    ZINC000000092915    		 4 C7 H7 F3 N2 InChI=1S/C7H7F3N2/c8-7(9,
    10)4-1-2-5(11)6(12)3-4/h1
    -3H,11-12H2;
    RQWJHUJJBYMJMN-UHFFFAOYSA-N    		 FC(F)(F)c1cc(N)c(N)cc1; c1cc(c(cc1C(F)(F
    )F)N)N; Nc1ccc(cc1N)C(F)(F)F    		 4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE
    46536 X0W
    ZINC000001786835    		 1 C10 H11 N O2 S InChI=1S/C10H11NO2S/c1-6-
    11-7-4-8(12-2)9(13-3)5-10
    (7)14-6/h4-5H,1-3H3;
    SOWIEKUNTPLSOC-UHFFFAOYSA-N    		 Cc1nc2cc(c(cc2s1)OC)OC; COc1cc2sc(C)nc2c
    c1OC; n1c2cc(OC)c(OC)cc2sc1C    		 5,6-DIMETHOXY-2-METHYL-1,3-BENZOTHIAZOLE
    46537 X0X
    ZINC000034455267    		 1 C6 H10 O7 InChI=1S/C6H10O7/c7-1-2(8
    )4(5(10)11)13-6(12)3(1)9/
    h1-4,6-9,12H,(H,10,11)/t1
    -,2+,3-,4-,6+/m0/s1;
    AEMOLEFTQBMNLQ-BYVYFCENSA-N    		 [C@@H]1([C@H]([C@H](O[C@H]([C@H]1O)O)C(=
    O)O)O)O; C1(C(C(OC(C1O)O)C(=O)O)O)O; O[C
    H]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O; O[
    C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@@H]1O)C
    (O)=O; O=C(O)C1OC(O)C(O)C(O)C1O    		 beta-D-talopyranuronic acid;
    beta-D-taluronic acid;
    D-taluronic acid;
    taluronic acid
    46538 X0Y
    ZINC000084324960    		 3 C8 H9 N3 O2 InChI=1S/C8H9N3O2/c1-10-6
    -4-9-3-5(6)7(12)11(2)8(10
    )13/h3-4,9H,1-2H3;
    MNPOFAXKBZPGNK-UHFFFAOYSA-N    		 CN1c2c[nH]cc2C(=O)N(C1=O)C; C1(N(C(=O)N(
    c2c1cnc2)C)C)=O; CN1C(=O)N(C)c2c[nH]cc2C
    1=O    		 1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
    46539 X10 13 C22 H18 F3 N3 O3 InChI=1S/C22H18F3N3O3/c23
    -17-10-15(11-18(24)20(17)
    25)13-6-8-14(9-7-13)21(22
    (30)28-31)27-19(29)12-26-
    16-4-2-1-3-5-16/h1-11,21,
    26,31H,12H2,(H,27,29)(H,2
    8,30)/t21-/m1/s1;
    NAFBHKRYHPXZDP-OAQYLSRUSA-N    		 ONC(=O)[CH](NC(=O)CNc1ccccc1)c2ccc(cc2)c
    3cc(F)c(F)c(F)c3; c1ccc(cc1)NCC(=O)NC(c2
    ccc(cc2)c3cc(c(c(c3)F)F)F)C(=O)NO; c1ccc
    (cc1)NCC(=O)N[C@H](c2ccc(cc2)c3cc(c(c(c3
    )F)F)F)C(=O)NO; Fc1cc(cc(F)c1F)c1ccc(cc1
    )C(NC(=O)CNc1ccccc1)C(=O)NO; ONC(=O)[C@H
    ](NC(=O)CNc1ccccc1)c2ccc(cc2)c3cc(F)c(F)
    c(F)c3    		 N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-N~2~-phenylglycinamide
    46540 X11
    CHEMBL1595789
    ZINC000096901744    		 2 C9 H9 N5 O InChI=1S/C9H9N5O/c10-8-12
    -7(13-9(11)14-8)5-3-1-2-4
    -6(5)15/h1-4,15H,(H4,10,1
    1,12,13,14);
    UFWLHIVKHDCSHZ-UHFFFAOYSA-N    		 n1c(nc(nc1c2c(O)cccc2)N)N; c1ccc(c(c1)c2
    nc(nc(n2)N)N)O; Nc1nc(N)nc(n1)c2ccccc2O    		 2-(4,6-diamino-1,3,5-triazin-2-yl)phenol
    46541 X12 1 C96 H153 N31 O25 InChI=1S/C96H153N31O25/c1
    -50(128)74(124-78(138)62(
    97)15-11-41-112-93(101)10
    2)89(149)120-69(45-54-22-
    30-58(132)31-23-54)84(144
    )110-39-9-5-19-66(118-87(
    147)71(47-56-26-34-60(134
    )35-27-56)122-91(151)76(5
    2(3)130)126-80(140)64(99)
    17-13-43-114-95(105)106)8
    2(142)109-38-8-6-20-67(83
    (143)116-49-73(136)137)11
    7-86(146)68(119-88(148)72
    (48-57-28-36-61(135)37-29
    -57)123-92(152)77(53(4)13
    1)127-81(141)65(100)18-14
    -44-115-96(107)108)21-7-1
    0-40-111-85(145)70(46-55-
    24-32-59(133)33-25-55)121
    -90(150)75(51(2)129)125-7
    9(139)63(98)16-12-42-113-
    94(103)104/h22-37,50-53,6
    2-72,74-77,128-135H,5-21,
    38-49,97-100H2,1-4H3,(H,1
    09,142)(H,110,144)(H,111,
    145)(H,116,143)(H,117,146
    )(H,118,147)(H,119,148)(H
    ,120,149)(H,121,150)(H,12
    2,151)(H,123,152)(H,124,1
    38)(H,125,139)(H,126,140)
    (H,127,141)(H,136,137)(H4
    ,101,102,112)(H4,103,104,
    113)(H4,105,106,114)(H4,1
    07,108,115)/t50-,51-,52-,
    53-,62-,63-,64-,65-,66+,6
    7+,68+,69-,70-,71-,72-,74
    -,75-,76-,77-/m1/s1;
    GFRBISAVUSZQEP-GABXEQJVSA-N    		 [H]/N=C(\N)/NCCC[C@H](C(=O)N[C@H]([C@@H]
    (C)O)C(=O)N[C@H](Cc1ccc(cc1)O)C(=O)NCCCC
    [C@@H](C(=O)NCCCC[C@@H](C(=O)NCC(=O)O)NC
    (=O)[C@H](CCCCNC(=O)[C@@H](Cc2ccc(cc2)O)
    NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCC
    N/C(=N/[H])/N)N)NC(=O)[C@@H](Cc3ccc(cc3)
    O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](C
    CCN/C(=N\[H])/N)N)NC(=O)[C@@H](Cc4ccc(cc
    4)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H]
    (CCCN/C(=N\[H])/N)N)N; CC(C(C(=O)NC(Cc1c
    cc(cc1)O)C(=O)NCCCCC(C(=O)NCCCCC(C(=O)NC
    C(=O)O)NC(=O)C(CCCCNC(=O)C(Cc2ccc(cc2)O)
    NC(=O)C(C(C)O)NC(=O)C(CCCNC(=N)N)N)NC(=O
    )C(Cc3ccc(cc3)O)NC(=O)C(C(C)O)NC(=O)C(CC
    CNC(=N)N)N)NC(=O)C(Cc4ccc(cc4)O)NC(=O)C(
    C(C)O)NC(=O)C(CCCNC(=N)N)N)NC(=O)C(CCCNC
    (=N)N)N)O; C[C@@H](O)[C@@H](NC(=O)[C@H](
    N)CCCNC(N)=N)C(=O)N[C@H](Cc1ccc(O)cc1)C(
    =O)NCCCC[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)
    NC(=O)[C@H](NC(=O)[C@H](N)CCCNC(N)=N)[C@
    @H](C)O)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCC
    NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@H](NC
    (=O)[C@H](N)CCCNC(N)=N)[C@@H](C)O)NC(=O)
    [C@@H](Cc4ccc(O)cc4)NC(=O)[C@H](NC(=O)[C
    @H](N)CCCNC(N)=N)[C@@H](C)O)C(=O)NCC(O)=
    O; C[CH](O)[CH](NC(=O)[CH](N)CCCNC(N)=N)
    C(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCCCC[CH](N
    C(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](NC(=O)
    [CH](N)CCCNC(N)=N)[CH](C)O)C(=O)NCCCC[CH
    ](NC(=O)[CH](CCCCNC(=O)[CH](Cc3ccc(O)cc3
    )NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=N)[CH]
    (C)O)NC(=O)[CH](Cc4ccc(O)cc4)NC(=O)[CH](
    NC(=O)[CH](N)CCCNC(N)=N)[CH](C)O)C(=O)NC
    C(O)=O    		 2-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-5-carbamimidamido-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]ethanoic acid
    46542 X13
    ZINC000039001821    		 2 C17 H38 N O2 S2 InChI=1S/C17H38NO2S2/c1-1
    8(2,3)16-14-12-10-8-6-5-7
    -9-11-13-15-17-21-22(4,19
    )20/h5-17H2,1-4H3/q+1;
    HCQJSWUFRMNETG-UHFFFAOYSA-N    		 O=S(=O)(SCCCCCCCCCCCCC[N+](C)(C)C)C; C[N
    +](C)(C)CCCCCCCCCCCCCSS(=O)(=O)C; C[N+](
    C)(C)CCCCCCCCCCCCCS[S](C)(=O)=O    		 N,N,N-trimethyl-13-[(methylsulfonyl)sulfanyl]tridecan-1-aminium
    46543 X14
    ZINC000095921180    		 1 C20 H28 N4 O3 S InChI=1S/C20H28N4O3S/c1-4
    -20(2,3)14-7-10-17-16(11-
    14)18(24-23-17)19(25)22-1
    2-13-5-8-15(9-6-13)28(21,
    26)27/h5-6,8-9,14H,4,7,10
    -12H2,1-3H3,(H,22,25)(H,2
    3,24)(H2,21,26,27)/t14-/m
    1/s1;
    CPRLKIUEXBBIHS-CQSZACIVSA-N    		 CCC(C)(C)[CH]1CCc2n[nH]c(C(=O)NCc3ccc(cc
    3)[S](N)(=O)=O)c2C1; CCC(C)(C)[C@@H]1CCc
    2n[nH]c(C(=O)NCc3ccc(cc3)[S](N)(=O)=O)c2
    C1; CCC(C)(C)[C@@H]1CCc2c(c([nH]n2)C(=O)
    NCc3ccc(cc3)S(=O)(=O)N)C1; CCC(C)(C)C1CC
    c2c(c([nH]n2)C(=O)NCc3ccc(cc3)S(=O)(=O)N
    )C1; O=S(=O)(N)c1ccc(cc1)CNC(=O)c2c3c(nn
    2)CCC(C3)C(C)(C)CC    		 (5R)-5-(2-methylbutan-2-yl)-N-(4-sulfamoylbenzyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
    46544 X15
    ZINC000003869887    		 3 C3 H8 O10 P2 InChI=1S/C3H8O10P2/c4-2(1
    -12-14(6,7)8)3(5)13-15(9,
    10)11/h2,4H,1H2,(H2,6,7,8
    )(H2,9,10,11)/t2-/m1/s1;
    LJQLQCAXBUHEAZ-UWTATZPHSA-N    		 O[CH](CO[P](O)(O)=O)C(=O)O[P](O)(O)=O; C
    ([C@H](C(=O)OP(=O)(O)O)O)OP(=O)(O)O; O[C
    @H](CO[P](O)(O)=O)C(=O)O[P](O)(O)=O; C(C
    (C(=O)OP(=O)(O)O)O)OP(=O)(O)O; O=P(O)(O)
    OCC(O)C(=O)OP(=O)(O)O    		 1,3-BISPHOSPHOGLYCERIC ACID
    46545 X16
    CHEMBL2311921
    ZINC000095593342    		 2 C19 H21 N5 O4 S InChI=1S/C19H21N5O4S/c1-1
    0(25)17(20)19(26)24-29(27
    ,28)14-5-3-4-12(8-14)13-6
    -7-15-16(9-13)22-11(2)23-
    18(15)21/h3-10,17,25H,20H
    2,1-2H3,(H,24,26)(H2,21,2
    2,23)/t10-,17+/m1/s1;
    CTJLRNBGVURJQO-QGHHPUGFSA-N    		 C[CH](O)[CH](N)C(=O)N[S](=O)(=O)c1cccc(c
    1)c2ccc3c(N)nc(C)nc3c2; C[C@@H](O)[C@H](
    N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)n
    c(C)nc3c2; O=C(NS(=O)(=O)c3cccc(c2ccc1c(
    nc(nc1N)C)c2)c3)C(N)C(O)C; Cc1nc2cc(ccc2
    c(n1)N)c3cccc(c3)S(=O)(=O)NC(=O)C(C(C)O)
    N; Cc1nc2cc(ccc2c(n1)N)c3cccc(c3)S(=O)(=
    O)NC(=O)[C@H]([C@@H](C)O)N    		 N-{[3-(4-amino-2-methylquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
    46546 X17 1 C22 H29 N3 O2 InChI=1S/C22H29N3O2/c1-13
    -6-17(4-5-18(13)27-3)22(1
    9(26)25(2)20(23)24-22)21-
    10-14-7-15(11-21)9-16(8-1
    4)12-21/h4-6,14-16H,7-12H
    2,1-3H3,(H2,23,24)/t14-,1
    5+,16-,21-,22-/m0/s1;
    HZIOSWLCMNAEBB-HJBSZYCQSA-N    		 Cc1cc(ccc1OC)[C@]2(C(=O)N(C(=N2)N)C)C34C
    C5CC(C3)CC(C5)C4; Cc1cc(ccc1OC)C2(C(=O)N
    (C(=N2)N)C)C34CC5CC(C3)CC(C5)C4; O=C1N(C
    (=NC1(c2ccc(OC)c(c2)C)C53CC4CC(CC(C3)C4)
    C5)N)C; COc1ccc(cc1C)[C]2(N=C(N)N(C)C2=O
    )[C]34CC5[CH2][CH](C[CH]([CH2]5)C3)C4; C
    Oc1ccc(cc1C)[C@@]2(N=C(N)N(C)C2=O)[C@@]3
    4CC5[CH2][CH](C[CH]([CH2]5)C3)C4    		 (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one
    46547 X18
    CHEMBL5406719    		 2 C21 H25 Br N4 O2 InChI=1S/C21H25BrN4O2/c1-
    12(16-9-7-15(22)11-23-16)
    24-19(27)14-6-8-17-18(10-
    14)26(20(28)25-17)13(2)21
    (3,4)5/h6-13H,1-5H3,(H,24
    ,27)(H,25,28)/t12-,13+/m0
    /s1;
    DLMZWVVEARAWSJ-QWHCGFSZSA-N    		 C[C@H](NC(=O)c1ccc2NC(=O)N([C@H](C)C(C)(
    C)C)c2c1)c3ccc(Br)cn3; Brc1ccc(nc1)C(C)N
    C(=O)c1ccc2NC(=O)N(c2c1)C(C)C(C)(C)C; C[
    CH](NC(=O)c1ccc2NC(=O)N([CH](C)C(C)(C)C)
    c2c1)c3ccc(Br)cn3; CC(c1ccc(cn1)Br)NC(=O
    )c2ccc3c(c2)N(C(=O)N3)C(C)C(C)(C)C; C[C@
    @H](c1ccc(cn1)Br)NC(=O)c2ccc3c(c2)N(C(=O
    )N3)[C@H](C)C(C)(C)C    		 N-[(1S)-1-(5-bromopyridin-2-yl)ethyl]-3-[(2R)-3,3-dimethylbutan-2-yl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide
    46548 X19
    ZINC000095921181    		 1 C14 H23 N3 O InChI=1S/C14H23N3O/c1-5-1
    4(2,3)9-6-7-11-10(8-9)12(
    17-16-11)13(18)15-4/h9H,5
    -8H2,1-4H3,(H,15,18)(H,16
    ,17)/t9-/m0/s1;
    WWJOMFPVPCGAKO-VIFPVBQESA-N    		 CCC(C)(C)[C@H]1CCc2c(c([nH]n2)C(=O)NC)C1
    ; CCC(C)(C)[C@H]1CCc2n[nH]c(C(=O)NC)c2C1
    ; O=C(c1c2c(nn1)CCC(C2)C(C)(C)CC)NC; CCC
    (C)(C)C1CCc2c(c([nH]n2)C(=O)NC)C1; CCC(C
    )(C)[CH]1CCc2n[nH]c(C(=O)NC)c2C1    		 (5S)-N-methyl-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
    46549 X1A
    CHEMBL4742928    		 12 C18 H22 N8 O S InChI=1S/C18H22N8OS/c1-12
    -5-15(26-16(22-12)20-11-2
    1-26)25-4-3-18(10-25)8-24
    (9-18)7-14-6-19-17(28-14)
    23-13(2)27/h5-6,11H,3-4,7
    -10H2,1-2H3,(H,19,23,27);
    DSEWUBFXIVTHKH-UHFFFAOYSA-N    		 Cc1cc(n2c(n1)ncn2)N3CCC4(C3)CN(C4)Cc5cnc
    (s5)NC(=O)C; CC(=O)Nc1sc(CN2CC3(CCN(C3)c
    4cc(C)nc5ncnn45)C2)cn1; C(Nc1sc(cn1)CN2C
    C5(C2)CN(c3n4c(nc(c3)C)ncn4)CC5)(=O)C    		 N-(5-{[6-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,6-diazaspiro[3.4]octan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide
    46550 X1B 0 C18 H19 N5 O4 InChI=1S/C18H19N5O4/c1-22
    -10-20-8-12(22)7-14(19)17
    -21-15(18(27)23(17)9-16(2
    5)26)6-11-2-4-13(24)5-3-1
    1/h2-6,8,10,14,24H,7,9,19
    H2,1H3,(H,25,26)/b15-6-/t
    14-/m0/s1;
    XLAWDXOKBRPKIJ-WACFDSSMSA-N    		 Cn1cncc1C[CH](N)C2=NC(=Cc3ccc(O)cc3)C(=O
    )N2CC(O)=O; Cn1cncc1C[C@H](N)C2=NC(=C/c3
    ccc(O)cc3)\C(=O)N2CC(O)=O; Cn1cncc1CC(C2
    =NC(=Cc3ccc(cc3)O)C(=O)N2CC(=O)O)N; O=C1
    C(/N=C(C(N)Cc2cncn2C)N1CC(O)=O)=C/c1ccc(
    O)cc1; Cn1cncc1C[C@@H](C2=N/C(=C\c3ccc(c
    c3)O)/C(=O)N2CC(=O)O)N    		 {(4Z)-2-[(1S)-1-amino-2-(1-methyl-1H-imidazol-5-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetaldehyde;
    CHROMOPHORE (N1-METHYLATED HIS-TYR-GLY)
    46551 X1C 1 C49 H38 Ir N6 O InChI=1S/C19H18N4O.2C15H1
    0N.Ir/c24-19(7-5-15-8-11-
    20-12-9-15)23-14-16-4-6-1
    8(22-13-16)17-3-1-2-10-21
    -17;2*1-2-6-12(7-3-1)15-1
    1-10-13-8-4-5-9-14(13)16-
    15;/h1-4,6,8-13H,5,7,14H2
    ,(H,23,24);2*1-6,8-11H;/q
    ;;;+1;
    WEVFFROKHIBXQX-UHFFFAOYSA-N    		 O=C(CCc1ccncc1)NCc1ccc2c3ccccn3[Ir+]34(c
    5ccccc5c5ccc6ccccc6n53)(c3ccccc3c3ccc5cc
    ccc5n34)n2c1; c1ccc2c(c1)C=CC3=[N]2[Ir+]
    45(c6c3cccc6)(c7ccccc7C8=CC=C9C=CC=CC9=[
    N]48)[N]1=C(C=CC=C1)C1=[N]5C=C(C=C1)CNC(
    =O)CCc1ccncc1; O=C(CCc1ccncc1)NCc2ccc(nc
    2)c3ccccn3.[Ir+](c4ccccc4c5ccc6ccccc6n5)
    c7ccccc7c8ccc9ccccc9n8    		 {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
    46552 X1D 1 C28 H21 F6 N O4 S InChI=1S/C28H21F6NO4S/c29
    -27(30,31)26(36,28(32,33)
    34)21-13-15-22(16-14-21)3
    5(40(37,38)25-9-5-2-6-10-
    25)19-20-11-17-24(18-12-2
    0)39-23-7-3-1-4-8-23/h1-1
    8,36H,19H2;
    OEAZXUIHXGZVAI-UHFFFAOYSA-N    		 O=S(=O)(N(Cc1ccc(Oc2ccccc2)cc1)c1ccc(cc1
    )C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1; c1ccc(
    cc1)Oc2ccc(cc2)CN(c3ccc(cc3)C(C(F)(F)F)(
    C(F)(F)F)O)S(=O)(=O)c4ccccc4; OC(c1ccc(c
    c1)N(Cc2ccc(Oc3ccccc3)cc2)[S](=O)(=O)c4c
    cccc4)(C(F)(F)F)C(F)(F)F    		 N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide
    46553 X1E
    CHEMBL1236749
    ZINC000003860188    		 1 C8 H12 N2 O3 S InChI=1S/C8H12N2O3S/c1-8(
    2)4(7(12)13)10-5(11)3(9)6
    (10)14-8/h3-4,6H,9H2,1-2H
    3,(H,12,13)/t3-,4+,6-/m1/
    s1;
    NGHVIOIJCVXTGV-ALEPSDHESA-N    		 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O
    )O)C; CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C; CC
    1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O;
    CC1(C)S[CH]2[CH](N)C(=O)N2[CH]1C(O)=O;
    O=C(O)C1N2C(=O)C(N)C2SC1(C)C    		 (2S,5R,6R)-6-AMINO-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID;
    6-AMINOPENICILLANIC ACID
    46554 X1F 1 C15 H23 N O11 InChI=1S/C15H23NO11/c1-6(
    17)16-11-9(20)4-15(24,14(
    22)23)27-13(11)12(26-8(3)
    19)10(21)5-25-7(2)18/h9-1
    3,20-21,24H,4-5H2,1-3H3,(
    H,16,17)(H,22,23)/t9-,10+
    ,11+,12+,13+,15+/m0/s1;
    NIHNZVQGPXTJRU-FSTWUICMSA-N    		 CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)OC(=O)C)
    (C(=O)O)O)O; OC(=O)C1(O)CC(O)C(NC(C)=O)C
    (O1)C(OC(C)=O)C(O)COC(C)=O; CC(=O)N[C@@H
    ]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](OC(C)=
    O)[C@H](O)COC(C)=O)C(O)=O; CC(=O)N[CH]1[
    CH](O)C[C](O)(O[CH]1[CH](OC(C)=O)[CH](O)
    COC(C)=O)C(O)=O; CC(=O)N[C@@H]1[C@H](C[C
    @@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)OC(=
    O)C)(C(=O)O)O)O    		 5-acetamido-7,9-di-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid
    46555 X1G
    ZINC000000285400    		 2 C13 H17 N O3 InChI=1S/C13H17NO3/c1-9(2
    )5-13(15)14-7-10-3-4-11-1
    2(6-10)17-8-16-11/h3-4,6,
    9H,5,7-8H2,1-2H3,(H,14,15
    );
    NWXRYDNKTVYDSZ-UHFFFAOYSA-N    		 CC(C)CC(=O)NCc1ccc2OCOc2c1; CC(C)CC(=O)N
    Cc1ccc2c(c1)OCO2; c1cc(CNC(CC(C)C)=O)cc2
    c1OCO2    		 N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-methylbutanamide
    46556 X1H 4 C22 H16 O4 S InChI=1S/C22H16O4S/c1-26-
    17-9-4-13(5-10-17)21(25)2
    0-18-11-8-16(24)12-19(18)
    27-22(20)14-2-6-15(23)7-3
    -14/h2-12,23-24H,1H3;
    PYIMIJKXPOXOFJ-UHFFFAOYSA-N    		 COc1ccc(cc1)C(=O)c2c(sc3cc(O)ccc23)c4ccc
    (O)cc4; O=C(c1c3ccc(O)cc3sc1c2ccc(O)cc2)
    c4ccc(OC)cc4; COc1ccc(cc1)C(=O)c2c3ccc(c
    c3sc2c4ccc(cc4)O)O    		 [6-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOTHIOPHEN-3-YL](4-METHOXYPHENYL)METHANONE
    46557 X1I 1 C46 H37 F4 Ir N7 O3 InChI=1S/C24H25N5O3.2C11H
    6F2N.Ir/c1-24(2,3)32-23(3
    1)29-21(14-17-9-12-25-13-
    10-17)22(30)28-16-18-7-8-
    20(27-15-18)19-6-4-5-11-2
    6-19;2*12-8-4-5-9(10(13)7
    -8)11-3-1-2-6-14-11;/h4-1
    3,15-16,21H,14H2,1-3H3,(H
    ,29,31);2*1-4,6-7H;/q;;;+
    1/b28-16-;;;/t21-;;;/m0..
    ./s1;
    LDKNWUFMVCZIBD-KTTJNWLLSA-N    		 CC(C)(C)OC(=O)N[C@@H](Cc1ccncc1)C(=O)N=C
    c2ccc(nc2)c3ccccn3.Fc4cc(F)c(c([Ir+]c5cc
    (F)cc(F)c5c6ccccn6)c4)c7ccccn7; CC(C)(C)
    OC(=O)N[CH](Cc1ccncc1)C(=O)N=Cc2ccc(nc2)
    c3ccccn3.Fc4cc(F)c(c([Ir+]c5cc(F)cc(F)c5
    c6ccccn6)c4)c7ccccn7; CC(C)(C)OC(=O)NC(C
    c1ccncc1)C(=O)N=CC2=C[N]3=C(C=C2)C4=[N](
    [Ir+]356(c7cc(cc(c7C8=[N]5C=CC=C8)F)F)c9
    cc(cc(c9C1=CC=CC=[N]61)F)F)C=CC=C4; CC(C
    )(C)OC(=O)N[C@@H](Cc1ccncc1)C(=O)/N=C\C2
    =C[N]3=C(C=C2)C4=[N]([Ir+]356(c7cc(cc(c7
    C8=[N]5C=CC=C8)F)F)c9cc(cc(c9C1=CC=CC=[N
    ]61)F)F)C=CC=C4; Fc1cc2c(c(F)c1)c1ccccn1
    [Ir+]212(c3cc(F)cc(F)c3c3ccccn31)n1ccccc
    1c1ccc(cn12)/C=N\C(=O)C(NC(=O)OC(C)(C)C)
    Cc1ccncc1    		 {tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methylidene]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[3,5-difluoro-2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
    46558 X1J
    ZINC000068591508    		 3 C10 H12 N2 O InChI=1S/C10H12N2O/c1-7(1
    3)12-5-8-2-3-10(11)4-9(8)
    6-12/h2-4H,5-6,11H2,1H3;
    YIOYWZUOBVMFGA-UHFFFAOYSA-N    		 CC(=O)N1Cc2ccc(cc2C1)N; c2c1c(CN(C1)C(=O
    )C)ccc2N; CC(=O)N1Cc2ccc(N)cc2C1    		 1-(5-amino-1,3-dihydro-2H-isoindol-2-yl)ethan-1-one
    46559 X1K
    ZINC000166794629    		 2 C20 H31 N O4 InChI=1S/C20H31NO4/c1-11-
    13(9-15(23)12-8-17(24)21-
    18(12)25)20(4)7-5-6-19(2,
    3)16(20)10-14(11)22/h12-1
    6,22-23H,1,5-10H2,2-4H3,(
    H,21,24,25)/t12-,13+,14+,
    15+,16+,20-/m1/s1;
    PPQGMYUYEYHPEL-ZVZFHZCBSA-N    		 CC1(CCCC2(C1CC(C(=C)C2CC(C3CC(=O)NC3=O)O
    )O)C)C; CC1(C)CCC[C]2(C)[CH](C[CH](O)[CH
    ]3CC(=O)NC3=O)C(=C)[CH](O)C[CH]12; CC1(C
    )CCC[C@]2(C)[C@@H](C[C@H](O)[C@H]3CC(=O)
    NC3=O)C(=C)[C@@H](O)C[C@@H]12; C[C@]12CC
    CC([C@@H]1C[C@@H](C(=C)[C@@H]2C[C@@H]([C
    @H]3CC(=O)NC3=O)O)O)(C)C    		 (3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione
    46560 X1L 1 C20 H23 F2 N3 O4 S InChI=1S/C20H23F2N3O4S/c1
    -20(21,22)19-23-12-15(18(
    25-19)29-14-6-4-3-5-7-14)
    17(26)24-16(13-8-9-13)10-
    11-30(2,27)28/h3-7,12-13,
    16H,8-11H2,1-2H3,(H,24,26
    );
    DBNMEVJJGIPVCE-UHFFFAOYSA-N    		 CC(F)(F)c1ncc(C(=O)N[C@@H](CC[S](C)(=O)=
    O)C2CC2)c(Oc3ccccc3)n1; CC(c1ncc(c(n1)Oc
    2ccccc2)C(=O)NC(CCS(=O)(=O)C)C3CC3)(F)F;
    FC(C)(F)c1nc(Oc2ccccc2)c(cn1)C(=O)NC(CC
    S(C)(=O)=O)C1CC1; CC(c1ncc(c(n1)Oc2ccccc
    2)C(=O)N[C@H](CCS(=O)(=O)C)C3CC3)(F)F; C
    C(F)(F)c1ncc(C(=O)N[CH](CC[S](C)(=O)=O)C
    2CC2)c(Oc3ccccc3)n1    		 N-[(1S)-1-cyclopropyl-3-(methanesulfonyl)propyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
    46561 X1M
    CHEMBL4558231
    ZINC000051523626    		 1 C8 H12 N2 O InChI=1S/C8H12N2O/c1-9-6-
    7-4-3-5-8(10-7)11-2/h3-5,
    9H,6H2,1-2H3;
    ZCDSYDMWOVSOBD-UHFFFAOYSA-N    		 c1(nc(OC)ccc1)CNC; CNCc1cccc(OC)n1; CNCc
    1cccc(n1)OC    		 1-(6-methoxypyridin-2-yl)-N-methylmethanamine
    46562 X1N
    ZINC000103560728    		 2 C16 H13 N5 O2 S InChI=1S/C16H13N5O2S/c1-9
    -18-13-6-5-10-8-17-16(20-
    14(10)15(13)24-9)19-11-3-
    2-4-12(7-11)21(22)23/h2,4
    ,7-8H,3,5-6H2,1H3/b19-11-;
    CMWWYSDXIZEJPA-ODLFYWEKSA-N    		 [O-][N+](=O)C=4C=CCC(=N\c1ncc3c(n1)c2sc(
    nc2CC3)C)\C=4; Cc1nc2c(s1)-c3c(cnc(n3)N=
    C4CC=CC(=C4)[N+](=O)[O-])CC2; Cc1sc2c(CC
    c3cnc(N=C4CC=CC(=C4)[N+]([O-])=O)nc23)n1    		 2-METHYL-N-[(1Z)-3-NITROCYCLOHEXA-2,4-DIEN-1-YLIDENE]-4,5-DIHYDRO[1,3]THIAZOLO[4,5-H]QUINAZOLIN-8-AMINE
    46563 X1O 1 C41 H30 F4 Ir N6 O InChI=1S/C19H18N4O.2C11H6
    F2N.Ir/c24-19(7-5-15-8-11
    -20-12-9-15)23-14-16-4-6-
    18(22-13-16)17-3-1-2-10-2
    1-17;2*12-8-4-5-9(10(13)7
    -8)11-3-1-2-6-14-11;/h1-4
    ,6,8-13H,5,7,14H2,(H,23,2
    4);2*1-4,6-7H;/q;;;+1;
    NEHHQRNZQGEUJN-UHFFFAOYSA-N    		 c1cnccc1CCC(=O)NCC2=CC=C3C4=CC=CC=[N]4[I
    r+]56([N]3=C2)(c7cc(cc(c7C8=[N]5C=CC=C8)
    F)F)c9cc(cc(c9C1=CC=CC=[N]61)F)F; Fc1cc(
    F)c(c([Ir+]c2cc(F)cc(F)c2c3ccccn3)c1)c4c
    cccn4.O=C(CCc5ccncc5)NCc6ccc(nc6)c7ccccn
    7; Fc1cc2c(c(F)c1)c1ccccn1[Ir+]212(c3cc(
    F)cc(F)c3c3ccccn31)n1ccccc1c1ccc(cn12)CN
    C(=O)CCc1ccncc1    		 {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[3,5-difluoro-2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
    46564 X1P
    CHEMBL1236752    		 3 C5 H11 O8 P InChI=1S/C5H11O8P/c6-2-1-
    12-5(4(8)3(2)7)13-14(9,10
    )11/h2-8H,1H2,(H2,9,10,11
    )/t2-,3+,4-,5-/m1/s1;
    ILXHFXFPPZGENN-KKQCNMDGSA-N    		 C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O
    )O)O)O; O[CH]1CO[CH](O[P](O)(O)=O)[CH](O
    )[CH]1O; C1C(C(C(C(O1)OP(=O)(O)O)O)O)O;
    O[C@@H]1CO[C@H](O[P](O)(O)=O)[C@H](O)[C@
    H]1O; O=P(OC1OCC(O)C(O)C1O)(O)O    		 1-O-phosphono-alpha-D-xylopyranose;
    1-O-phosphono-alpha-D-xylose;
    1-O-phosphono-D-xylose;
    1-O-phosphono-xylose
    46565 X1Q
    CHEMBL5419267    		 2 C19 H21 N5 InChI=1S/C19H21N5/c1-3-20
    -14-19-21-22-23-24(19)13-
    12-16-10-7-11-18(15(16)2)
    17-8-5-4-6-9-17/h4-13,20H
    ,3,14H2,1-2H3/b13-12+;
    WDSZHUIPBINVDD-OUKQBFOZSA-N    		 CCNCc1nnnn1/C=C/c2cccc(c2C)c3ccccc3; CCN
    Cc1nnnn1C=Cc2cccc(c2C)c3ccccc3    		 ~{N}-[[1-[(~{E})-2-(2-methyl-3-phenyl-phenyl)ethenyl]-1,2,3,4-tetrazol-5-yl]methyl]ethanamine
    46566 X1R 2 C6 H12 O4 S InChI=1S/C6H12O4S/c1-2-4-
    11(9,10)5-3-6(7)8/h2-5H2,
    1H3,(H,7,8);
    MVRIMOMHOJBOKT-UHFFFAOYSA-N    		 CCCS(=O)(=O)CCC(=O)O; CCC[S](=O)(=O)CCC(
    O)=O; O=C(O)CCS(=O)(=O)CCC    		 3-(PROPYLSULFONYL)PROPANOIC ACID
    46567 X1S
    ZINC000001848385    		 2 C3 H6 O5 S InChI=1S/C3H6O5S/c4-3(5)1
    -2-9(6,7)8/h1-2H2,(H,4,5)
    (H,6,7,8);
    OURSFPZPOXNNKX-UHFFFAOYSA-N    		 OC(=O)CC[S](O)(=O)=O; C(CS(=O)(=O)O)C(=O
    )O; O=C(O)CCS(=O)(=O)O    		 3-SULFOPROPANOIC ACID
    46568 X1T 4 C21 H22 F2 N4 O3 InChI=1S/C21H22F2N4O3/c1-
    2-30-18-9-19-24-14(8-13-6
    -7-29-12-13)10-27(19)11-1
    7(18)26-21(28)16-5-3-4-15
    (25-16)20(22)23/h3-5,9-11
    ,13,20H,2,6-8,12H2,1H3,(H
    ,26,28)/t13-/m0/s1;
    OJFHALJCAIWBCB-ZDUSSCGKSA-N    		 FC(F)c1cccc(n1)C(=O)Nc1cn2cc(nc2cc1OCC)C
    C1CCOC1; CCOc1cc2nc(C[CH]3CCOC3)cn2cc1NC
    (=O)c4cccc(n4)C(F)F; CCOc1cc2nc(C[C@H]3C
    COC3)cn2cc1NC(=O)c4cccc(n4)C(F)F; CCOc1c
    c2nc(cn2cc1NC(=O)c3cccc(n3)C(F)F)CC4CCOC
    4; CCOc1cc2nc(cn2cc1NC(=O)c3cccc(n3)C(F)
    F)C[C@H]4CCOC4    		 6-(difluoromethyl)-N-[(4R)-7-ethoxy-2-{[(3R)-oxolan-3-yl]methyl}imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide
    46569 X1V 5 C26 H32 Cl N5 O5 S3 InChI=1S/C26H32ClN5O5S3/c
    1-15(2)22-26(37)29-13-16-
    4-3-5-17(12-16)23(34)31-1
    8(14-30-25(36)19-6-7-20(2
    7)40-19)24(35)28-9-11-39-
    38-10-8-21(33)32-22/h3-7,
    12,15,18,22H,8-11,13-14H2
    ,1-2H3,(H,28,35)(H,29,37)
    (H,30,36)(H,31,34)(H,32,3
    3)/t18-,22+/m0/s1;
    YNRUDSNJNOWNHB-PGRDOPGGSA-N    		 CC(C)[C@@H]1C(=O)NCc2cccc(c2)C(=O)N[C@H]
    (C(=O)NCCSSCCC(=O)N1)CNC(=O)c3ccc(s3)Cl;
    CC(C)[C@H]1NC(=O)CCSSCCNC(=O)[C@H](CNC(
    =O)c2sc(Cl)cc2)NC(=O)c3cccc(CNC1=O)c3; C
    C(C)C1C(=O)NCc2cccc(c2)C(=O)NC(C(=O)NCCS
    SCCC(=O)N1)CNC(=O)c3ccc(s3)Cl; CC(C)[CH]
    1NC(=O)CCSSCCNC(=O)[CH](CNC(=O)c2sc(Cl)c
    c2)NC(=O)c3cccc(CNC1=O)c3    		 5-chloranyl-N-[[(4S,15R)-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide;
    macrocycle X1vE;
    5-chloro-N-[[(4S,15R)-15-isopropyl-2,5,13,16-tetraoxo-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide
    46570 X1W 1 C27 H32 N6 O InChI=1S/C27H32N6O/c1-19(
    2)22-15-30-33-26(29-14-20
    -9-5-3-6-10-20)13-25(32-2
    7(22)33)31-23-16-28-17-24
    (23)34-18-21-11-7-4-8-12-
    21/h3-13,15,19,23-24,28-2
    9H,14,16-18H2,1-2H3,(H,31
    ,32)/t23-,24+/m0/s1;
    OILLVYGGTARBHU-BJKOFHAPSA-N    		 CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CNC[CH]
    4OCc5ccccc5)nc12; CC(C)c1cnn2c1nc(cc2NCc
    3ccccc3)NC4CNCC4OCc5ccccc5; CC(C)c1cnn2c
    1nc(cc2NCc3ccccc3)N[C@H]4CNC[C@H]4OCc5cc
    ccc5; CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]4
    CNC[C@H]4OCc5ccccc5)nc12    		 N5-[(3S,4R)-4-phenylmethoxypyrrolidin-3-yl]-N7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
    46571 X1X
    ZINC000034455266    		 4 C6 H10 O7 InChI=1S/C6H10O7/c7-1-2(8
    )4(5(10)11)13-6(12)3(1)9/
    h1-4,6-9,12H,(H,10,11)/t1
    -,2+,3-,4-,6-/m0/s1;
    AEMOLEFTQBMNLQ-JWKHNPINSA-N    		 [C@@H]1([C@H]([C@H](O[C@@H]([C@H]1O)O)C(
    =O)O)O)O; C1(C(C(OC(C1O)O)C(=O)O)O)O; O[
    CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O; O
    =C(O)C1OC(O)C(O)C(O)C1O; O[C@H]1O[C@@H](
    [C@H](O)[C@H](O)[C@@H]1O)C(O)=O    		 alpha-D-talopyranuronic acid;
    alpha-D-taluronic acid;
    D-taluronic acid;
    taluronic acid;
    alpha-D-taluronate
    46572 X1Y 0 C10 H20 N2 O2 InChI=1S/C10H20N2O2/c13-9
    -6-7-12(10(14)11-9)8-4-2-
    1-3-5-8/h8-11,13-14H,1-7H
    2/t9-,10-/m1/s1;
    QJXOGSBPPLHAFK-NXEZZACHSA-N    		 O[C@@H]1CCN(C2CCCCC2)[C@H](O)N1; N1(C(O)
    NC(O)CC1)C2CCCCC2; C1CCC(CC1)N2CCC(NC2O)
    O; C1CCC(CC1)N2CC[C@H](N[C@H]2O)O; O[CH]
    1CCN(C2CCCCC2)[CH](O)N1    		 (2R,4R)-1-cyclohexylhexahydropyrimidine-2,4-diol
    46573 X1Z 2 C29 H43 F2 N5 O6 S InChI=1S/C29H43F2N5O6S/c1
    -42-17-20(25(39)36-28(10-
    5-11-28)23(37)27(41)33-16
    -21-32-14-15-43-21)34-26(
    40)22(18-6-3-2-4-7-18)35-
    24(38)19-8-12-29(30,31)13
    -9-19/h14-15,18-20,22-23,
    37H,2-13,16-17H2,1H3,(H,3
    3,41)(H,34,40)(H,35,38)(H
    ,36,39)/t20-,22-,23-/m1/s
    1;
    UHHQICGXTSMHIU-YMPZKCBVSA-N    		 COCC(C(=O)NC1(CCC1)C(C(=O)NCc2nccs2)O)NC
    (=O)C(C3CCCCC3)NC(=O)C4CCC(CC4)(F)F; COC
    [C@H](C(=O)NC1(CCC1)[C@@H](C(=O)NCc2nccs
    2)O)NC(=O)[C@@H](C3CCCCC3)NC(=O)C4CCC(CC
    4)(F)F; COC[CH](NC(=O)[CH](NC(=O)C1CCC(F
    )(F)CC1)C2CCCCC2)C(=O)NC3(CCC3)[CH](O)C(
    =O)NCc4sccn4; COC[C@@H](NC(=O)[C@H](NC(=
    O)C1CCC(F)(F)CC1)C2CCCCC2)C(=O)NC3(CCC3)
    [C@H](O)C(=O)NCc4sccn4    		 ~{N}-[(1~{R})-1-cyclohexyl-2-[[(2~{R})-3-methoxy-1-oxidanylidene-1-[[1-[(1~{S})-1-oxidanyl-2-oxidanylidene-2-(1,3-thiazol-2-ylmethylamino)ethyl]cyclobutyl]amino]propan-2-yl]amino]-2-oxidanylidene-ethyl]-4,4-bis(fluoranyl)cyclohexane-1-carboxamide
    46574 X20
    CHEMBL3109940
    ZINC000095920983    		 1 C24 H24 Cl N5 O4 InChI=1S/C24H24ClN5O4/c1-
    24(2,3)34-23(32)30-18-10-
    21(27-11-15(18)9-19(30)20
    -12-26-13-33-20)28-17-7-6
    -14(8-16(17)25)22(31)29(4
    )5/h6-13H,1-5H3,(H,27,28);
    VGVIWBCNXYVLQY-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)n1c2cc(ncc2cc1c3cnco3)Nc4c
    cc(cc4Cl)C(=O)N(C)C; CN(C)C(=O)c1ccc(Nc2
    cc3n(C(=O)OC(C)(C)C)c(cc3cn2)c4ocnc4)c(C
    l)c1; O=C(N(C)C)c1ccc(c(Cl)c1)Nc4ncc3c(n
    (c(c2ocnc2)c3)C(=O)OC(C)(C)C)c4    		 tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]amino}-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
    46575 X21
    CHEMBL3109945    		 1 C26 H26 Cl N7 O2 InChI=1S/C26H26ClN7O2/c1-
    26(2,3)36-25(35)34-21(18-
    12-30-33(5)14-18)9-17-11-
    29-24(10-22(17)34)31-20-7
    -6-16(8-19(20)27)23-13-28
    -15-32(23)4/h6-15H,1-5H3,
    (H,29,31);
    BXKNUXDLZJPPBO-UHFFFAOYSA-N    		 Cn1cc(cn1)c2cc3cnc(Nc4ccc(cc4Cl)c5cncn5C
    )cc3n2C(=O)OC(C)(C)C; Clc2cc(c1cncn1C)cc
    c2Nc5ncc4c(n(c(c3cn(nc3)C)c4)C(=O)OC(C)(
    C)C)c5; CC(C)(C)OC(=O)n1c2cc(ncc2cc1c3cn
    n(c3)C)Nc4ccc(cc4Cl)c5cncn5C    		 tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
    46576 X22
    CHEMBL573550
    ZINC000039090749    		 18 C28 H36 N4 O4 InChI=1S/C28H36N4O4/c1-2-
    22(29)26(34)31-25-20(17-3
    3)13-14-21-15-16-23(32(21
    )28(25)36)27(35)30-24(18-
    9-5-3-6-10-18)19-11-7-4-8
    -12-19/h3-12,20-25,33H,2,
    13-17,29H2,1H3,(H,30,35)(
    H,31,34)/t20-,21+,22+,23+
    ,25+/m1/s1;
    WXYVFFGXHFXTLU-FCRIMTMASA-N    		 CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@
    H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CO)N
    ; O=C(NC(c1ccccc1)c2ccccc2)C4N3C(=O)C(NC
    (=O)C(N)CC)C(CCC3CC4)CO; CC[CH](N)C(=O)N
    [CH]1[CH](CO)CC[CH]2CC[CH](N2C1=O)C(=O)N
    C(c3ccccc3)c4ccccc4; CC[C@H](N)C(=O)N[C@
    H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O
    )NC(c3ccccc3)c4ccccc4; CCC(C(=O)NC1C(CCC
    2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CO
    )N    		 (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide;
    2(S),3(S),6(S),7(S),9a(S) 6-(2-Amino-butyrylamino)-7-hydroxymethyl-5-oxo-octahydro-pyrrolo[1,2-a]azepine-3-carboxylic acid benzhydryl-amide
    46577 X23
    CHEMBL575807
    ZINC000039091380    		 14 C28 H37 N5 O3 InChI=1S/C28H37N5O3/c1-2-
    22(30)26(34)32-25-20(17-2
    9)13-14-21-15-16-23(33(21
    )28(25)36)27(35)31-24(18-
    9-5-3-6-10-18)19-11-7-4-8
    -12-19/h3-12,20-25H,2,13-
    17,29-30H2,1H3,(H,31,35)(
    H,32,34)/t20-,21+,22+,23+
    ,25+/m1/s1;
    XXJHZERDDCOFPK-FCRIMTMASA-N    		 CC[C@H](N)C(=O)N[C@H]1[C@@H](CN)CC[C@H]2
    CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4
    ; O=C(NC(c1ccccc1)c2ccccc2)C4N3C(=O)C(NC
    (=O)C(N)CC)C(CCC3CC4)CN; CC[CH](N)C(=O)N
    [CH]1[CH](CN)CC[CH]2CC[CH](N2C1=O)C(=O)N
    C(c3ccccc3)c4ccccc4; CC[C@@H](C(=O)N[C@H
    ]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c
    3ccccc3)c4ccccc4)CN)N; CCC(C(=O)NC1C(CCC
    2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CN
    )N    		 (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide;
    2(S),3(S),6(S),7(S),9a(S) 6-(2-Amino-butyrylamino)-7-aminomethyl-5-oxo-octahydro-pyrrolo[1,2-a]azepine-3-carboxylic acid benzhydryl-amide
    46578 X24
    CHEMBL1615283    		 3 C30 H38 N4 O3 InChI=1S/C30H38N4O3/c1-30
    (2,3)37-29(36)33-19-22-10
    -8-21(9-11-22)18-32-28(35
    )25-16-27(23-14-12-20(17-
    31)13-15-23)34-26-7-5-4-6
    -24(25)26/h4-7,12-16,21-2
    2H,8-11,17-19,31H2,1-3H3,
    (H,32,35)(H,33,36)/t21-,2
    2-;
    XMVDERVZJOZBTJ-HZCBDIJESA-N    		 CC(C)(C)OC(=O)NC[CH]1CC[CH](CC1)CNC(=O)c
    2cc(nc3ccccc23)c4ccc(CN)cc4; O=C(OC(C)(C
    )C)NCC1CCC(CC1)CNC(=O)c2c4ccccc4nc(c2)c3
    ccc(cc3)CN; CC(C)(C)OC(=O)NCC1CCC(CC1)CN
    C(=O)c2cc(nc3c2cccc3)c4ccc(cc4)CN; CC(C)
    (C)OC(=O)NC[C@H]1CC[C@@H](CC1)CNC(=O)c2c
    c(nc3ccccc23)c4ccc(CN)cc4    		 TERT-BUTYL [(TRANS-4-{[({2-[4-(AMINOMETHYL)PHENYL]QUINOLIN-4-YL}CARBONYL)AMINO]METHYL}CYCLOHEXYL)METHYL]CARBAMATE
    46579 X25
    CHEMBL2171217
    ZINC000095556342    		 3 C23 H23 N3 O3 InChI=1S/C23H23N3O3/c1-15
    -21-18(27-17-10-12-24-13-
    11-17)8-5-9-19(21)28-22(1
    5)23-25-20(26-29-23)14-16
    -6-3-2-4-7-16/h2-9,17,24H
    ,10-14H2,1H3;
    QVBWWXFSCCHYFK-UHFFFAOYSA-N    		 Cc1c2c(cccc2OC3CCNCC3)oc1c4nc(no4)Cc5ccc
    cc5; Cc1c(oc2cccc(OC3CCNCC3)c12)c4onc(Cc
    5ccccc5)n4; n1c(onc1Cc2ccccc2)c4oc5cccc(
    OC3CCNCC3)c5c4C    		 4-{[2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methyl-1-benzofuran-4-yl]oxy}piperidine
    46580 X26 1 C37 H48 N8 O3 InChI=1S/C37H48N8O3/c1-25
    (2)48-33-23-26(35(46)44-1
    7-15-27(16-18-44)43-21-19
    -41(3)20-22-43)13-14-30(3
    3)39-37-38-24-32-34(40-37
    )45(28-9-5-6-10-28)31-12-
    8-7-11-29(31)36(47)42(32)
    4/h7-8,11-14,23-25,27-28H
    ,5-6,9-10,15-22H2,1-4H3,(
    H,38,39,40);
    BSUIAMSRPQCIKT-UHFFFAOYSA-N    		 CC(C)Oc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N
    (C5CCCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7
    ; O=C3c1c(cccc1)N(C2CCCC2)c4c(N3C)cnc(n4
    )Nc5ccc(cc5OC(C)C)C(=O)N6CCC(CC6)N7CCN(C
    )CC7; CC(C)Oc1cc(ccc1Nc2ncc3c(n2)N(c4ccc
    cc4C(=O)N3C)C5CCCC5)C(=O)N6CCC(CC6)N7CCN
    (CC7)C    		 11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
    46581 X27 1 C27 H33 N7 O2 InChI=1S/C27H33N7O2/c1-18
    (2)34-21-9-7-6-8-20(21)26
    (35)32(4)23-17-28-27(30-2
    5(23)34)29-19-10-11-22(24
    (16-19)36-5)33-14-12-31(3
    )13-15-33/h6-11,16-18H,12
    -15H2,1-5H3,(H,28,29,30);
    OIBWIGLECGTHPO-UHFFFAOYSA-N    		 CC(C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(
    c(c4)OC)N5CCN(CC5)C)C; COc1cc(Nc2ncc3N(C
    )C(=O)c4ccccc4N(C(C)C)c3n2)ccc1N5CCN(C)C
    C5; O=C2N(c1cnc(nc1N(c3c2cccc3)C(C)C)Nc4
    ccc(c(c4)OC)N5CCN(CC5)C)C    		 2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
    46582 X28
    CHEMBL4457557
    ZINC000584905753    		 2 C23 H21 N O3 InChI=1S/C23H21NO3/c24-23
    (27)20-11-9-18(13-16-5-2-
    1-3-6-16)15-21(20)19-8-4-
    7-17(14-19)10-12-22(25)26
    /h1-9,11,14-15H,10,12-13H
    2,(H2,24,27)(H,25,26);
    UHEGDWIZAOPGIY-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2ccc(c(c2)c3cccc(c3)CCC(=O)O
    )C(=O)N; NC(=O)c1ccc(Cc2ccccc2)cc1c3cccc
    (CCC(O)=O)c3    		 3-(5'-BENZYL-2'-CARBAMOYLBIPHENYL-3-YL)PROPANOIC ACID
    46583 X29
    ZINC000098209600    		 1 C12 H7 Br Cl N3 O2 InChI=1S/C12H7BrClN3O2/c1
    3-6-1-2-11-15-16-12(17(11
    )5-6)7-3-8(14)10(19)4-9(7
    )18/h1-5,18-19H;
    NLZHDDXNSHMPRC-UHFFFAOYSA-N    		 Clc3cc(c1nnc2ccc(Br)cn12)c(O)cc3O; c1cc2
    nnc(n2cc1Br)c3cc(c(cc3O)O)Cl; Oc1cc(O)c(
    cc1Cl)c2nnc3ccc(Br)cn23    		 4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol
    46584 X2A
    ZINC000205036373    		 2 C50 H58 N6 O8 InChI=1S/C50H58N6O8/c51-3
    1-33-7-1-9-37(27-33)35-15
    -23-55(24-16-35)43(57)39-
    11-3-13-41(29-39)53-45(59
    )49(62)48(21-6-22-48)63-5
    0(64-49,47(61)19-5-20-47)
    46(60)54-42-14-4-12-40(30
    -42)44(58)56-25-17-36(18-
    26-56)38-10-2-8-34(28-38)
    32-52/h1-4,7-14,27-30,35-
    36,61-62H,5-6,15-26,31-32
    ,51-52H2,(H,53,59)(H,54,6
    0)/t49-,50+/m0/s1;
    SNRGDRCFKQFZAO-LOYCUKJKSA-N    		 NCc1cccc(c1)[C@@H]2CCN(CC2)C(=O)c3cccc(N
    C(=O)[C@]4(O)O[C@](OC45CCC5)(C(=O)Nc6ccc
    c(c6)C(=O)N7CC[C@@H](CC7)c8cccc(CN)c8)C9
    (O)CCC9)c3; NCc1cccc(c1)[CH]2CCN(CC2)C(=
    O)c3cccc(NC(=O)[C]4(O)O[C](OC45CCC5)(C(=
    O)Nc6cccc(c6)C(=O)N7CC[CH](CC7)c8cccc(CN
    )c8)C9(O)CCC9)c3; c1cc(cc(c1)C2CCN(CC2)C
    (=O)c3cccc(c3)NC(=O)C4(C5(CCC5)OC(O4)(C(
    =O)Nc6cccc(c6)C(=O)N7CCC(CC7)c8cccc(c8)C
    N)C9(CCC9)O)O)CN; c1cc(cc(c1)C2CCN(CC2)C
    (=O)c3cccc(c3)NC(=O)[C@]4(C5(CCC5)O[C@@]
    (O4)(C(=O)Nc6cccc(c6)C(=O)N7CCC(CC7)c8cc
    cc(c8)CN)C9(CCC9)O)O)CN; O=C(N2CCC(c1ccc
    c(c1)CN)CC2)c3cc(ccc3)NC(=O)C5(O)OC(OC45
    CCC4)(C(=O)Nc8cc(C(=O)N7CCC(c6cccc(c6)CN
    )CC7)ccc8)C9(O)CCC9    		 (6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide
    46585 X2B 1 C56 H43 Ir N7 O2 InChI=1S/C26H23N5O2.2C15H
    10N.Ir/c32-25(21-6-2-1-3-
    7-21)31-24(16-19-11-14-27
    -15-12-19)26(33)30-18-20-
    9-10-23(29-17-20)22-8-4-5
    -13-28-22;2*1-2-6-12(7-3-
    1)15-11-10-13-8-4-5-9-14(
    13)16-15;/h1-15,17,24H,16
    ,18H2,(H,30,33)(H,31,32);
    2*1-6,8-11H;/q;;;+1/t24-;
    ;;/m0.../s1;
    BFGVORUPINRCOM-VRMKZKMYSA-N    		 c1ccc(cc1)C(=O)N[C@@H](Cc2ccncc2)C(=O)NC
    C3=C[N]4=C(C=C3)C5=[N]([Ir+]467(c8ccccc8
    C9=[N]6c1ccccc1C=C9)c1ccccc1C1=CC=C2C=CC
    =CC2=[N]71)C=CC=C5; c1ccc(cc1)C(=O)NC(Cc
    2ccncc2)C(=O)NCC3=C[N]4=C(C=C3)C5=[N]([I
    r+]467(c8ccccc8C9=[N]6c1ccccc1C=C9)c1ccc
    cc1C1=CC=C2C=CC=CC2=[N]71)C=CC=C5; O=C(N
    Cc1ccc(nc1)c2ccccn2)[CH](Cc3ccncc3)NC(=O
    )c4ccccc4.[Ir+](c5ccccc5c6ccc7ccccc7n6)c
    8ccccc8c9ccc%10ccccc%10n9; O=C(NCc1ccc(n
    c1)c2ccccn2)[C@H](Cc3ccncc3)NC(=O)c4cccc
    c4.[Ir+](c5ccccc5c6ccc7ccccc7n6)c8ccccc8
    c9ccc%10ccccc%10n9; O=C(NCc1ccc2c3ccccn3
    [Ir+]34(c5ccccc5c5ccc6ccccc6n53)(c3ccccc
    3c3ccc5ccccc5n34)n2c1)C(NC(=O)c1ccccc1)C
    c1ccncc1    		 {N-[1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]benzamide}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
    46586 X2C
    ZINC000095592860    		 2 C23 H32 N4 O InChI=1S/C23H32N4O/c1-15-
    4-3-5-17(8-15)20-12-21(20
    )26-6-7-28-22-14-25-13-18
    (22)11-19-9-16(2)10-23(24
    )27-19/h3-5,8-10,18,20-22
    ,25-26H,6-7,11-14H2,1-2H3
    ,(H2,24,27)/t18-,20+,21-,
    22+/m1/s1;
    AMEMBWOWTMXVHT-ZDFPQIBNSA-N    		 Cc1cccc(c1)C2CC2NCCOC3CNCC3Cc4cc(cc(n4)N
    )C; Cc1cccc(c1)[C@@H]2C[C@H]2NCCO[C@H]3C
    NC[C@H]3Cc4cc(cc(n4)N)C; O(CCNC2CC2c1ccc
    c(c1)C)C3C(CNC3)Cc4nc(N)cc(c4)C; Cc1cccc
    (c1)[C@@H]2C[C@H]2NCCO[C@H]3CNC[C@H]3Cc4
    cc(C)cc(N)n4; Cc1cccc(c1)[CH]2C[CH]2NCCO
    [CH]3CNC[CH]3Cc4cc(C)cc(N)n4    		 4-methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-methylphenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
    46587 X2D
    ZINC000095589939    		 4 C22 H29 Cl N4 O InChI=1S/C22H29ClN4O/c1-1
    4-7-18(27-22(24)8-14)10-1
    6-12-25-13-21(16)28-6-5-2
    6-20-11-19(20)15-3-2-4-17
    (23)9-15/h2-4,7-9,16,19-2
    1,25-26H,5-6,10-13H2,1H3,
    (H2,24,27)/t16-,19+,20-,2
    1+/m1/s1;
    SLFXGXAWJWFFCO-RCOXNQKVSA-N    		 Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCN[C@@
    H]3C[C@H]3c4cccc(c4)Cl; Cc1cc(N)nc(C[CH]
    2CNC[CH]2OCCN[CH]3C[CH]3c4cccc(Cl)c4)c1;
    Cc1cc(nc(c1)N)CC2CNCC2OCCNC3CC3c4cccc(c
    4)Cl; Clc1cccc(c1)C4CC4NCCOC2C(CNC2)Cc3n
    c(N)cc(c3)C; Cc1cc(N)nc(C[C@@H]2CNC[C@@H
    ]2OCCN[C@@H]3C[C@H]3c4cccc(Cl)c4)c1    		 6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    46588 X2E
    CHEMBL2365462
    ZINC000095586845    		 4 C22 H31 F N4 O InChI=1S/C22H31FN4O/c1-15
    -8-20(27-22(24)9-15)12-18
    -13-25-14-21(18)28-7-6-26
    -16(2)10-17-4-3-5-19(23)1
    1-17/h3-5,8-9,11,16,18,21
    ,25-26H,6-7,10,12-14H2,1-
    2H3,(H2,24,27)/t16-,18-,2
    1+/m1/s1;
    AUSIEXNWJKDTQY-BLIXFSHQSA-N    		 C[C@H](Cc1cccc(F)c1)NCCO[C@H]2CNC[C@H]2C
    c3cc(C)cc(N)n3; Cc1cc(nc(c1)N)CC2CNCC2OC
    CNC(C)Cc3cccc(c3)F; C[CH](Cc1cccc(F)c1)N
    CCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3; Fc1cccc
    (c1)CC(NCCOC2C(CNC2)Cc3nc(N)cc(c3)C)C; C
    c1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCN[C@H]
    (C)Cc3cccc(c3)F    		 6-{[(3R,4R)-4-(2-{[(2R)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    46589 X2F 9 C5 H9 F O4 InChI=1S/C5H9FO4/c6-3-4(8
    )2(7)1-10-5(3)9/h2-5,7-9H
    ,1H2/t2-,3-,4+,5+/m1/s1;
    YVMHSZGJGHRGOD-MBMOQRBOSA-N    		 O[CH]1CO[CH](O)[CH](F)[CH]1O; C1[C@H]([C
    @@H]([C@H]([C@H](O1)O)F)O)O; C1C(C(C(C(O
    1)O)F)O)O; O[C@@H]1CO[C@H](O)[C@H](F)[C@
    H]1O; FC1C(O)C(O)COC1O    		 2-deoxy-2-fluoro-alpha-D-xylopyranose;
    2-DEOXY-2-FLUORO XYLOPYRANOSE;
    2-deoxy-2-fluoro-alpha-D-xylose;
    2-deoxy-2-fluoro-D-xylose;
    2-deoxy-2-fluoro-xylose
    46590 X2G
    CHEMBL4781540    		 1 C21 H15 F2 N3 O7 S InChI=1S/C21H15F2N3O7S/c2
    2-15-10-14(2-1-6-24)11-17
    (12-15)32-18-4-3-16(33-34
    (23,29)30)13-19(18)31-9-8
    -26-7-5-20(27)25-21(26)28
    /h1-5,7,10-13H,8-9H2,(H,2
    5,27,28)/b2-1+;
    HGGIZBJCOFSILC-OWOJBTEDSA-N    		 Fc1cc(Oc2ccc(O[S](F)(=O)=O)cc2OCCN3C=CC(
    =O)NC3=O)cc(C=CC#N)c1; [C@H](=CC#N)c1cc(
    cc(c1)Oc2ccc(cc2OCCN3C(NC(=O)C=C3)=O)OS(
    =O)(=O)F)F; c1cc(c(cc1OS(=O)(=O)F)OCCN2C
    =CC(=O)NC2=O)Oc3cc(cc(c3)F)/C=C/C#N; c1c
    c(c(cc1OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O)Oc
    3cc(cc(c3)F)C=CC#N; Fc1cc(Oc2ccc(O[S](F)
    (=O)=O)cc2OCCN3C=CC(=O)NC3=O)cc(\C=C\C#N
    )c1    		 4-{3-[(E)-2-cyanoethenyl]-5-fluorophenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
    46591 X2H
    CHEMBL1801932
    ZINC000043207770    		 1 C22 H32 N6 InChI=1S/C22H32N6/c1-17(2
    )19-16-26-28-21(25-15-18-
    10-6-5-7-11-18)14-20(27-2
    2(19)28)24-13-9-4-3-8-12-
    23/h5-7,10-11,14,16-17,25
    H,3-4,8-9,12-13,15,23H2,1
    -2H3,(H,24,27);
    DNYBIOICMDTDAP-UHFFFAOYSA-N    		 CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12
    ; CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NCCCCCCN    		 ~{N}5-(6-azanylhexyl)-~{N}7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
    46592 X2I 9 C33 H40 N4 O6 InChI=1S/C33H40N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h8,14,26,34-35H,2,7,9-
    13,15H2,1,3-6H3,(H,36,43)
    (H,37,42)(H,38,39)(H,40,4
    1)/b27-14-/t26-/m1/s1;
    VPVJAAZCMDJQMG-WLUDIELQSA-N    		 O=C(O)CCc1c(C)c(/C=C2\NC(=O)C(C)=C2CC)[N
    H]c1Cc1[NH]c(CC2NC(=O)C(C=C)=C2C)c(C)c1C
    CC(=O)O; CCC1=C(C)C(=O)N\C1=C/c2[nH]c(Cc
    3[nH]c(C[C@H]4NC(=O)C(=C4C)C=C)c(C)c3CCC
    (O)=O)c(CCC(O)=O)c2C; CCC1=C(C(=O)NC1=Cc
    2c(c(c([nH]2)Cc3c(c(c([nH]3)CC4C(=C(C(=O
    )N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C; CCC\1
    =C(C(=O)N/C1=C\c2c(c(c([nH]2)Cc3c(c(c([n
    H]3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C)CCC(=O)
    O)CCC(=O)O)C)C; CCC1=C(C)C(=O)NC1=Cc2[nH
    ]c(Cc3[nH]c(C[CH]4NC(=O)C(=C4C)C=C)c(C)c
    3CCC(O)=O)c(CCC(O)=O)c2C    		 (15,16)-DIHYDROBILIVERDIN (SINGLY LINKED);
    3-(2-{[3-(2-carboxyethyl)-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid
    46593 X2J
    CHEMBL4777651    		 1 C21 H15 Cl F N3 O7 S InChI=1S/C21H15ClFN3O7S/c
    22-15-10-14(2-1-6-24)11-1
    7(12-15)32-18-4-3-16(33-3
    4(23,29)30)13-19(18)31-9-
    8-26-7-5-20(27)25-21(26)2
    8/h1-5,7,10-13H,8-9H2,(H,
    25,27,28)/b2-1+;
    RUPMZEQONCTYBJ-OWOJBTEDSA-N    		 c1cc(c(cc1OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O
    )Oc3cc(cc(c3)Cl)C=CC#N; c1cc(c(cc1OS(=O)
    (=O)F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl)
    /C=C/C#N; F[S](=O)(=O)Oc1ccc(Oc2cc(Cl)cc
    (\C=C\C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1; [C
    @H](C#N)=Cc1cc(cc(c1)Oc2ccc(cc2OCCN3C(NC
    (=O)C=C3)=O)OS(=O)(=O)F)Cl; F[S](=O)(=O)
    Oc1ccc(Oc2cc(Cl)cc(C=CC#N)c2)c(OCCN3C=CC
    (=O)NC3=O)c1    		 4-{3-chloro-5-[(E)-2-cyanoethenyl]phenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
    46594 X2K
    CHEMBL597181
    ZINC000045364366    		 1 C15 H15 N3 O InChI=1S/C15H15N3O/c1-8-5
    -9(2)17-14(8)7-12-11-6-10
    (16)3-4-13(11)18-15(12)19
    /h3-7,17H,16H2,1-2H3,(H,1
    8,19)/b12-7-;
    XYONNOXYJMPBMA-GHXNOFRVSA-N    		 O=C2C(\c1cc(ccc1N2)N)=C/c3c(cc(n3)C)C; C
    c1[nH]c(C=C2C(=O)Nc3ccc(N)cc23)c(C)c1; C
    c1[nH]c(\C=C\2C(=O)Nc3ccc(N)cc\23)c(C)c1
    ; Cc1cc([nH]c1C=C2c3cc(ccc3NC2=O)N)C; Cc
    1cc([nH]c1\C=C/2\c3cc(ccc3NC2=O)N)C    		 (3Z)-5-amino-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one
    46595 X2L
    CHEMBL591696
    ZINC000045338024    		 1 C16 H14 N2 O2 InChI=1S/C16H14N2O2/c1-20
    -12-5-2-10(3-6-12)8-14-13
    -9-11(17)4-7-15(13)18-16(
    14)19/h2-9H,17H2,1H3,(H,1
    8,19)/b14-8-;
    DYCBCUFDDRQCID-ZSOIEALJSA-N    		 COc1ccc(cc1)\C=C/2\c3cc(ccc3NC2=O)N; O=C
    2C(\c1cc(ccc1N2)N)=C/c3ccc(OC)cc3; COc1c
    cc(cc1)C=C2C(=O)Nc3ccc(N)cc23; COc1ccc(c
    c1)C=C2c3cc(ccc3NC2=O)N; COc1ccc(cc1)\C=
    C\2C(=O)Nc3ccc(N)cc\23    		 (3Z)-5-AMINO-3-[(4-METHOXYPHENYL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE
    46596 X2M
    CHEMBL276711
    DB06436
    ZINC000012410091    		 2 C15 H14 N2 O InChI=1S/C15H14N2O/c1-9-7
    -10(2)16-14(9)8-12-11-5-3
    -4-6-13(11)17-15(12)18/h3
    -8,16H,1-2H3,(H,17,18)/b1
    2-8-;
    WUWDLXZGHZSWQZ-WQLSENKSSA-N    		 Cc1cc([nH]c1C=C2c3ccccc3NC2=O)C; Cc1cc([
    nH]c1\C=C/2\c3ccccc3NC2=O)C; Cc1[nH]c(\C
    =C2/C(=O)Nc3ccccc23)c(C)c1; Cc1[nH]c(C=C
    2C(=O)Nc3ccccc23)c(C)c1; O=C2C(\c1ccccc1
    N2)=C/c3c(cc(n3)C)C    		 (3Z)-3-[(3,5-DIMETHYL-1H-PYRROL-2-YL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE
    46597 X2N
    CHEMBL1397
    DB01263
    ZINC000003938482    		 11 C37 H42 F2 N8 O4 InChI=1S/C37H42F2N8O4/c1-
    3-35(26(2)48)47-36(49)46(
    25-42-47)31-7-5-29(6-8-31
    )43-14-16-44(17-15-43)30-
    9-11-32(12-10-30)50-20-27
    -19-37(51-21-27,22-45-24-
    40-23-41-45)33-13-4-28(38
    )18-34(33)39/h4-13,18,23-
    27,35,48H,3,14-17,19-22H2
    ,1-2H3/t26-,27+,35-,37-/m
    0/s1;
    RAGOYPUPXAKGKH-XAKZXMRKSA-N    		 CC[C@@H]([C@H](C)O)N1N=CN(C1=O)c2ccc(cc2
    )N3CCN(CC3)c4ccc(OC[C@@H]5CO[C@@](C5)(Cn
    6cncn6)c7ccc(F)cc7F)cc4; O=C1N(N=CN1c2cc
    c(cc2)N7CCN(c6ccc(OCC3CC(OC3)(c4ccc(F)cc
    4F)Cn5ncnc5)cc6)CC7)C(CC)C(O)C; CCC(C(C)
    O)N1C(=O)N(C=N1)c2ccc(cc2)N3CCN(CC3)c4cc
    c(cc4)OCC5CC(OC5)(Cn6cncn6)c7ccc(cc7F)F;
    CC[C@@H]([C@H](C)O)N1C(=O)N(C=N1)c2ccc(
    cc2)N3CCN(CC3)c4ccc(cc4)OC[C@H]5C[C@](OC
    5)(Cn6cncn6)c7ccc(cc7F)F; CC[CH]([CH](C)
    O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(
    OC[CH]5CO[C](C5)(Cn6cncn6)c7ccc(F)cc7F)c
    c4    		 POSACONAZOLE
    46598 X2O
    ZINC000064744240    		 3 C20 H25 N O2 S InChI=1S/C20H25NO2S/c1-3-
    15(2)20(16-10-6-4-7-11-16
    ,17-12-8-5-9-13-17)24-14-
    18(21)19(22)23/h4-13,15,1
    8H,3,14,21H2,1-2H3,(H,22,
    23)/t15-,18+/m1/s1;
    AEXWHNCQYTYTMP-QAPCUYQASA-N    		 CC[C@@H](C)C(c1ccccc1)(c2ccccc2)SC[C@@H]
    (C(=O)O)N; CC[CH](C)C(SC[CH](N)C(O)=O)(c
    1ccccc1)c2ccccc2; CCC(C)C(c1ccccc1)(c2cc
    ccc2)SCC(C(=O)O)N; CC[C@@H](C)C(SC[C@H](
    N)C(O)=O)(c1ccccc1)c2ccccc2; O=C(O)C(N)C
    SC(c1ccccc1)(c2ccccc2)C(C)CC    		 (2R)-2-AMINO-3-[(2R)-2-METHYL-1,1-DIPHENYL-BUTYL]SULFANYL-PROPANOIC ACID;
    S-[(2R)-2-METHYL-1,1-DIPHENYLBUTYL]-L-CYSTEINE
    46599 X2P
    CHEMBL3623814
    ZINC000222573185    		 1 C25 H25 Cl F N3 O5 InChI=1S/C25H25ClFN3O5/c1
    -12(31)10-29-23(34)20-15-
    5-7-28(11-13-2-3-18(27)17
    (26)8-13)22(33)19(15)21(3
    2)24(35)30(20)25(29)6-4-1
    4-9-16(14)25/h2-3,8,12,14
    ,16,31-32H,4-7,9-11H2,1H3
    /t12-,14-,16+,25+/m0/s1;
    SUYSDXIXCVFTRC-UCVJIWRCSA-N    		 C[C@@H](CN1C(=O)C2=C3CCN(C(=O)C3=C(C(=O)
    N2[C@@]14CC[C@@H]5[C@H]4C5)O)Cc6ccc(c(c6
    )Cl)F)O; CC(CN1C(=O)C2=C3CCN(C(=O)C3=C(C
    (=O)N2C14CCC5C4C5)O)Cc6ccc(c(c6)Cl)F)O;
    C[CH](O)CN1C(=O)C2=C3CCN(Cc4ccc(F)c(Cl)c
    4)C(=O)C3=C(O)C(=O)N2[C]15CC[CH]6C[CH]56
    ; C[C@H](O)CN1C(=O)C2=C3CCN(Cc4ccc(F)c(C
    l)c4)C(=O)C3=C(O)C(=O)N2[C@@]15CC[C@H]6C
    [C@@H]56; N13C5(N(CC(C)O)C(C1=C4CCN(Cc2c
    cc(F)c(c2)Cl)C(C4=C(C3=O)O)=O)=O)CCC6CC5
    6    		 (1R,2R,5S)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-2'-[(2S)-2-hydroxypropyl]-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione
    46600 X2Q 2 C53 H38 Ir N6 O S2 InChI=1S/C19H18N4O.2C17H1
    0NS.Ir/c24-19(7-5-15-8-11
    -20-12-9-15)23-14-16-4-6-
    18(22-13-16)17-3-1-2-10-2
    1-17;2*1-3-7-14-12(5-1)9-
    10-15(18-14)17-11-13-6-2-
    4-8-16(13)19-17;/h1-4,6,8
    -13H,5,7,14H2,(H,23,24);2
    *1-10H;/q;;;+1;
    LARUPIXEODYXGB-UHFFFAOYSA-N    		 O=C(CCc1ccncc1)NCc2ccc(nc2)c3ccccn3.s4c5
    ccccc5c([Ir+]c6c(sc7ccccc67)c8ccc9ccccc9
    n8)c4c%10ccc%11ccccc%11n%10; O=C(CCc1ccn
    cc1)NCc1ccc2c3ccccn3[Ir+]34(c5c6ccccc6sc
    5c5ccc6ccccc6n53)(c3c5ccccc5sc3c3ccc5ccc
    cc5n34)n2c1; c1ccc2c(c1)C=CC3=[N]2[Ir+]4
    5(c6c3sc7c6cccc7)(c8c9ccccc9sc8C1=CC=C2C
    =CC=CC2=[N]41)[N]1=C(C=CC=C1)C1=[N]5C=C(
    C=C1)CNC(=O)CCc1ccncc1    		 {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)-1-benzothiophen-3-yl-kappaC~3~]iridium(1+)
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).