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Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    42801
    YA5    		 2 C16 H10 F N O6 S InChI=1S/C16H10FNO6S/c17-
    25(22,23)24-13-7-2-1-4-9(
    13)10-5-3-6-11-14(10)18-8
    -12(15(11)19)16(20)21/h1-
    8H,(H,18,19)(H,20,21);
    OTACFQKCZJQCRU-UHFFFAOYSA-N    		 c1ccc(c(c1)c2cccc3c2NC=C(C3=O)C(=O)O)OS(
    =O)(=O)F; FS(=O)(=O)Oc1ccccc1c1cccc2c1NC
    =C(C2=O)C(=O)O; OC(=O)C1=CNc2c(cccc2c3cc
    ccc3O[S](F)(=O)=O)C1=O    		 (8M)-8-{2-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
    42802
    YA6    		 1 C31 H25 F N6 O2 S InChI=1S/C31H25FN6O2S/c1-
    18(39)34-27-15-21(12-13-3
    3-27)29-28(36-31(37-29)41
    -2)20-7-5-6-19(14-20)17-3
    8-26-16-22(32)10-11-25(26
    )35-24-9-4-3-8-23(24)30(3
    8)40/h3-16,35H,17H2,1-2H3
    ,(H,36,37)(H,33,34,39);
    WVHZDFHSSZOISX-UHFFFAOYSA-N    		 CSc1[nH]c(c2cccc(CN3C(=O)c4ccccc4Nc5ccc(
    F)cc35)c2)c(n1)c6ccnc(NC(C)=O)c6; CC(=O)
    Nc1cc(ccn1)c2c([nH]c(n2)SC)c3cccc(c3)CN4
    c5cc(ccc5Nc6ccccc6C4=O)F; CC(=O)Nc1nccc(
    c1)c1nc(SC)[NH]c1c1cccc(c1)CN1c2cc(F)ccc
    2Nc2ccccc2C1=O    		 N-{(4P)-4-[(4P)-5-{3-[(8-fluoro-11-oxo-5,11-dihydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)methyl]phenyl}-2-(methylsulfanyl)-1H-imidazol-4-yl]pyridin-2-yl}acetamide
    42803
    YA7
    CHEMBL4863978    		 1 C26 H29 N5 O5 S InChI=1S/C26H29N5O5S/c1-1
    5-13-31(14-16(2)36-15)24-
    10-17(5-6-27-24)18-7-20(2
    2-12-28-25(32)21(22)8-18)
    19-9-23(30-37(4,33)34)26(
    35-3)29-11-19/h5-11,15-16
    ,30H,12-14H2,1-4H3,(H,28,
    32)/t15-,16+;
    BTLBFTXHIOZUGF-IYBDPMFKSA-N    		 CC1CN(CC(O1)C)c2cc(ccn2)c3cc(c4c(c3)C(=O
    )NC4)c5cc(c(nc5)OC)NS(=O)(=O)C; COc1ncc(
    cc1N[S](C)(=O)=O)c2cc(cc3C(=O)NCc23)c4cc
    nc(c4)N5C[C@@H](C)O[C@@H](C)C5; C[C@@H]1
    CN(C[C@@H](O1)C)c2cc(ccn2)c3cc(c4c(c3)C(
    =O)NC4)c5cc(c(nc5)OC)NS(=O)(=O)C; COc1nc
    c(cc1N[S](C)(=O)=O)c2cc(cc3C(=O)NCc23)c4
    ccnc(c4)N5C[CH](C)O[CH](C)C5    		 N-(5-(6-(2-((2S,6R)-2,6-dimethylmorpholino)pyridin-4-yl)-1-oxoisoindolin-4-yl)-2-methoxypyridin-3-yl)methanesulfonamide
    42804
    YA9    		 22 C32 H24 N6 O6 S2 InChI=1S/C32H24N6O6S2/c33
    -31-25-7-3-1-5-23(25)29(4
    5(39,40)41)17-27(31)37-35
    -21-13-9-19(10-14-21)20-1
    1-15-22(16-12-20)36-38-28
    -18-30(46(42,43)44)24-6-2
    -4-8-26(24)32(28)34/h1-18
    H,33-34H2,(H,39,40,41)(H,
    42,43,44)/b37-35+,38-36+;
    HFHIDKQMGIGARX-ATXIYDNESA-N    		 c1ccc2c(c1)c(cc(c2N)N=Nc3ccc(cc3)c4ccc(c
    c4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)O)S(=O)(
    =O)O; Nc1c(cc(c2ccccc12)[S](O)(=O)=O)N=N
    c3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)
    [S](O)(=O)=O; c1cc2c(cc(c(c2cc1)N)/N=N/c
    3ccc(cc3)c4ccc(cc4)/N=N/c5c(c6c(c(c5)S(=
    O)(=O)O)cccc6)N)S(=O)(=O)O    		 4-azanyl-3-[(~{E})-[4-[4-[(~{E})-(1-azanyl-4-sulfo-naphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
    42805
    YAA    		 1 C31 H25 N7 O3 S InChI=1S/C31H25N7O3S/c1-1
    7(39)33-25-16-19(13-14-32
    -25)27-26(37-31(38-27)42-
    2)18-7-5-8-20(15-18)34-30
    (41)22-10-6-12-24-28(22)3
    6-29(40)21-9-3-4-11-23(21
    )35-24/h3-16,35H,1-2H3,(H
    ,34,41)(H,36,40)(H,37,38)
    (H,32,33,39);
    LYRJTYBPIGJFCT-UHFFFAOYSA-N    		 CSc1[nH]c(c2cccc(NC(=O)c3cccc4Nc5ccccc5C
    (=O)Nc34)c2)c(n1)c6ccnc(NC(C)=O)c6; CC(=
    O)Nc1nccc(c1)c1nc(SC)[NH]c1c1cc(ccc1)NC(
    =O)c1cccc2Nc3ccccc3C(=O)Nc12; CC(=O)Nc1c
    c(ccn1)c2c([nH]c(n2)SC)c3cccc(c3)NC(=O)c
    4cccc5c4NC(=O)c6ccccc6N5    		 N-{(3P)-3-[(4P)-4-(2-acetamidopyridin-4-yl)-2-(methylsulfanyl)-1H-imidazol-5-yl]phenyl}-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepine-9-carboxamide
    42806
    YAC
    ZINC000263620806    		 0 C12 H12 O3 InChI=1S/C12H12O3/c13-11(
    8-4-5-9-12(14)15)10-6-2-1
    -3-7-10/h1-4,6-8H,5,9H2,(
    H,14,15)/b8-4-;
    NTFJREPOKYATTH-YWEYNIOJSA-N    		 OC(=O)CC\C=C/C(=O)c1ccccc1; c1ccc(cc1)C(
    =O)C=CCCC(=O)O; OC(=O)CCC=CC(=O)c1ccccc1
    ; O=C(\C=C/CCC(=O)O)c1ccccc1; c1ccc(cc1)
    C(=O)/C=C\CCC(=O)O    		 (4Z)-6-oxo-6-phenylhex-4-enoic acid
    42807
    YAD    		 2 C24 H25 N5 O5 InChI=1S/C24H25N5O5/c30-2
    0-19(22(31)26-13-10-16-8-
    11-25-12-9-16)27-21(28-23
    (20)32)18-7-4-14-29(18)24
    (33)34-15-17-5-2-1-3-6-17
    /h1-3,5-6,8-9,11-12,18,30
    H,4,7,10,13-15H2,(H,26,31
    )(H,27,28,32)/t18-/m0/s1;
    PLCSROHBVUGSBJ-SFHVURJKSA-N    		 OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)OCc3ccc
    cc3)C(=O)NCCc4ccncc4; c1ccc(cc1)COC(=O)N
    2CCC[C@H]2C3=NC(=C(C(=O)N3)O)C(=O)NCCc4c
    cncc4; c1ccc(cc1)COC(=O)N2CCCC2C3=NC(=C(
    C(=O)N3)O)C(=O)NCCc4ccncc4; OC1=C(N=C(NC
    1=O)[CH]2CCCN2C(=O)OCc3ccccc3)C(=O)NCCc4
    ccncc4    		 (phenylmethyl) (2~{S})-2-[5-oxidanyl-6-oxidanylidene-4-(2-pyridin-4-ylethylcarbamoyl)-1~{H}-pyrimidin-2-yl]pyrrolidine-1-carboxylate
    42808
    YAE    		 2 C14 H21 N2 O7 P S InChI=1S/C14H21N2O7PS/c1-
    3-25-5-4-12(14(18)19)16-7
    -11-10(8-23-24(20,21)22)6
    -15-9(2)13(11)17/h6-7,12,
    17H,3-5,8H2,1-2H3,(H,18,1
    9)(H2,20,21,22);
    OMGMVELSRDRWBU-UHFFFAOYSA-N    		 CCSCC[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O
    )C(O)=O; CCSCC[C@H](N=Cc1c(O)c(C)ncc1CO[
    P](O)(O)=O)C(O)=O; Oc1c(/C=N/C(CCSCC)C(=
    O)O)c(cnc1C)COP(=O)(O)O; CCSCCC(C(=O)O)N
    =Cc1c(cnc(c1O)C)COP(=O)(O)O; CCSCC[C@@H]
    (C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O    		 (E)-S-ethyl-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-homocysteine
    42809
    YAF    		 1 C39 H48 N10 O17 P2 InChI=1S/C39H48N10O17P2/c
    1-17-8-22-23(9-18(17)2)49
    -27(52)11-21(19-6-5-7-20(
    10-19)34(56)46(3)4)39(49)
    36(44-38(58)45-37(39)57)4
    7(22)12-24(50)29(53)25(51
    )13-63-67(59,60)66-68(61,
    62)64-14-26-30(54)31(55)3
    5(65-26)48-16-43-28-32(40
    )41-15-42-33(28)48/h5-10,
    15-16,21,24-27,29-31,35,5
    0-55H,11-14H2,1-4H3,(H,59
    ,60)(H,61,62)(H2,40,41,42
    )(H,45,57,58)/t21-,24-,25
    +,26+,27+,29-,30+,31+,35+
    ,39-/m0/s1;
    CXEZEWPFZUPPDK-SIXGFUEYSA-N    		 CN(C)C(=O)c1cccc(c1)C1CC(O)N2c3cc(C)c(C)
    cc3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC
    3OC(n4cnc5c(N)ncnc54)C(O)C3O)C3=NC(=O)NC
    (=O)C123; Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC
    (=O)N=C4N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5
    C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8cccc
    (c8)C(=O)N(C)C)O; Cc1cc2c(cc1C)N3[C@@H](
    C[C@H]([C@]34C(=O)NC(=O)N=C4N2C[C@@H]([C
    @@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5
    [C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O
    )O)O)O)c8cccc(c8)C(=O)N(C)C)O; CN(C)C(=O
    )c1cccc(c1)[C@@H]2C[C@@H](O)N3c4cc(C)c(C
    )cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(
    =O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@
    @H]5O)n6cnc7c(N)ncnc67)C8=NC(=O)NC(=O)[C
    @@]238; CN(C)C(=O)c1cccc(c1)[CH]2C[CH](O
    )N3c4cc(C)c(C)cc4N(C[CH](O)[CH](O)[CH](O
    )CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH
    ](O)[CH]5O)n6cnc7c(N)ncnc67)C8=NC(=O)NC(
    =O)[C]238    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-[3-(dimethylcarbamoyl)phenyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
    42810
    YAG
    ZINC000067713411    		 4 C17 H22 N2 O3 S InChI=1S/C17H22N2O3S/c1-2
    2-14-4-2-3-13(9-14)16-18-
    10-15(23-16)11-19-7-5-17(
    21,12-20)6-8-19/h2-4,9-10
    ,20-21H,5-8,11-12H2,1H3;
    FXCZNKJONOHACS-UHFFFAOYSA-N    		 COc1cccc(c1)c2sc(CN3CCC(O)(CO)CC3)cn2; C
    Oc1cccc(c1)c2ncc(s2)CN3CCC(CC3)(CO)O    		 4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-ol
    42811
    YAJ
    ZINC000065381241    		 4 C16 H21 N3 O4 InChI=1S/C16H21N3O4/c1-19
    -7-11(6-12(19)8-20)17-15(
    21)5-10-2-3-14-13(4-10)18
    -16(22)9-23-14/h2-4,11-12
    ,20H,5-9H2,1H3,(H,17,21)(
    H,18,22)/t11-,12+/m1/s1;
    GLBAXWCHBKFKRM-NEPJUHHUSA-N    		 CN1C[CH](C[CH]1CO)NC(=O)Cc2ccc3OCC(=O)Nc
    3c2; CN1C[C@@H](C[C@H]1CO)NC(=O)Cc2ccc3O
    CC(=O)Nc3c2; CN1CC(CC1CO)NC(=O)Cc2ccc3c(
    c2)NC(=O)CO3; CN1C[C@@H](C[C@H]1CO)NC(=O
    )Cc2ccc3c(c2)NC(=O)CO3    		 ~{N}-[(3~{R},5~{S})-5-(hydroxymethyl)-1-methyl-pyrrolidin-3-yl]-2-(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)ethanamide
    42812
    YAK
    CHEMBL477014
    ZINC000053685061    		 2 C23 H23 F N4 O6 S2 InChI=1S/C23H23FN4O6S2/c1
    -35(31,32)26-15-9-10-17-1
    9(11-15)36(33,34)27-22(25
    -17)20-21(29)16-3-2-4-18(
    16)28(23(20)30)12-13-5-7-
    14(24)8-6-13/h5-11,16,18,
    26,29H,2-4,12H2,1H3,(H,25
    ,27)/t16-,18+/m1/s1;
    PAEBVIJMNXTTAT-AEFFLSMTSA-N    		 CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(=N2)C3
    =C(C4CCCC4N(C3=O)Cc5ccc(cc5)F)O; C[S](=O
    )(=O)Nc1ccc2N=C(N[S](=O)(=O)c2c1)C3=C(O)
    [C@@H]4CCC[C@@H]4N(Cc5ccc(F)cc5)C3=O; CS
    (=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(=N2)C3=C
    ([C@@H]4CCC[C@@H]4N(C3=O)Cc5ccc(cc5)F)O;
    Fc1ccc(cc1)CN4C(=O)C(C3=Nc2c(cc(cc2)NS(
    =O)(=O)C)S(=O)(=O)N3)=C(O)C5CCCC45; C[S]
    (=O)(=O)Nc1ccc2N=C(N[S](=O)(=O)c2c1)C3=C
    (O)[CH]4CCC[CH]4N(Cc5ccc(F)cc5)C3=O    		 N-{3-[(4aR,7aS)-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
    42813
    YAM
    CHEMBL1084546
    ZINC000034638188    		 4 C21 H20 F3 N7 O3 S InChI=1S/C21H20F3N7O3S/c1
    -31(35(2,33)34)19-12(4-3-
    7-25-19)10-26-18-15(21(22
    ,23)24)11-27-20(30-18)28-
    14-5-6-16-13(8-14)9-17(32
    )29-16/h3-8,11H,9-10H2,1-
    2H3,(H,29,32)(H2,26,27,28
    ,30);
    MZDKLVOWGIOKTN-UHFFFAOYSA-N    		 CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc
    2C(F)(F)F)[S](C)(=O)=O; CN(c1c(cccn1)CNc
    2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F)
    S(=O)(=O)C; O=S(=O)(N(c1ncccc1CNc2nc(ncc
    2C(F)(F)F)Nc3cc4c(cc3)NC(=O)C4)C)C    		 N-methyl-N-{3-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyridin-2-yl}methanesulfonamide
    42814
    YAN
    CHEMBL298461
    DB13963
    ZINC000000388506    		 1 C6 H4 Cl2 InChI=1S/C6H4Cl2/c7-5-3-1
    -2-4-6(5)8/h1-4H;
    RFFLAFLAYFXFSW-UHFFFAOYSA-N    		 Clc1ccccc1Cl; c1ccc(c(c1)Cl)Cl 1,2-DICHLOROBENZENE
    42815
    YAO    		 1 C43 H48 N10 O17 P2 InChI=1S/C43H48N10O17P2/c
    1-20-11-26-27(12-21(20)2)
    53-31(56)14-25(23-9-6-10-
    24(13-23)48-38(60)22-7-4-
    3-5-8-22)43(53)40(49-42(6
    2)50-41(43)61)51(26)15-28
    (54)33(57)29(55)16-67-71(
    63,64)70-72(65,66)68-17-3
    0-34(58)35(59)39(69-30)52
    -19-47-32-36(44)45-18-46-
    37(32)52/h3-13,18-19,25,2
    8-31,33-35,39,54-59H,14-1
    7H2,1-2H3,(H,48,60)(H,63,
    64)(H,65,66)(H2,44,45,46)
    (H,50,61,62)/t25-,28-,29+
    ,30+,31+,33-,34+,35+,39+,
    43-/m0/s1;
    TVSQFEAYGQYMKN-MSBGJGFBSA-N    		 Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C4N2
    CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n
    6cnc7c6ncnc7N)O)O)O)O)O)c8cccc(c8)NC(=O)
    c9ccccc9)O; Cc1cc2N(C[CH](O)[CH](O)[CH](
    O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([C
    H](O)[CH]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC
    (=O)[C]67[CH](C[CH](O)N7c2cc1C)c8cccc(NC
    (=O)c9ccccc9)c8; Cc1cc2N(C[C@H](O)[C@H](
    O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]
    3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc4
    5)C6=NC(=O)NC(=O)[C@]67[C@@H](C[C@@H](O)
    N7c2cc1C)c8cccc(NC(=O)c9ccccc9)c8; Cc1cc
    2c(cc1C)N3[C@@H](C[C@H]([C@]34C(=O)NC(=O
    )N=C4N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O
    P(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n
    6cnc7c6ncnc7N)O)O)O)O)O)c8cccc(c8)NC(=O)
    c9ccccc9)O; O=C(Nc1cccc(c1)C1CC(O)N2c3cc
    (C)c(C)cc3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O
    )(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C3=N
    C(=O)NC(=O)C123)c1ccccc1    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-(3-benzamidophenyl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
    42816
    YAP    		 0 C19 H23 N6 O9 P InChI=1S/C19H23N6O9P/c20-
    11(5-9-1-3-10(26)4-2-9)19
    (29)34-35(30,31)32-6-12-1
    4(27)15(28)18(33-12)25-8-
    24-13-16(21)22-7-23-17(13
    )25/h1-4,7-8,11-12,14-15,
    18,26-28H,5-6,20H2,(H,30,
    31)(H2,21,22,23)/t11-,12+
    ,14+,15+,18+/m0/s1;
    NFCVQVDMLQEZAK-URQYDQELSA-N    		 N[C@@H](Cc1ccc(O)cc1)C(=O)O[P](O)(=O)OC[
    C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)n
    cnc34; c1cc(ccc1CC(C(=O)OP(=O)(O)OCC2C(C
    (C(O2)n3cnc4c3ncnc4N)O)O)N)O; c1cc(ccc1C
    [C@@H](C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H
    ]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N)O; N[CH
    ](Cc1ccc(O)cc1)C(=O)O[P](O)(=O)OC[CH]2O[
    CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34; C(=O
    )(C(N)Cc1ccc(O)cc1)OP(=O)(O)OCC4C(C(C(n3
    c2ncnc(c2nc3)N)O4)O)O    		 5'-O-[(R)-{[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}(hydroxy)phosphoryl]adenosine
    42817
    YAR    		 2 C14 H21 N2 O7 P S InChI=1S/C14H21N2O7PS/c1-
    3-25-5-4-12(14(18)19)16-7
    -11-10(8-23-24(20,21)22)6
    -15-9(2)13(11)17/h6-7,15,
    17H,3-5,8H2,1-2H3,(H,18,1
    9)(H2,20,21,22)/b11-7-,16
    -12+;
    BRPPVXUZMWRMGM-YAHQYOFBSA-N    		 O=C(O)C(\CCSCC)=N\C=C1/C(O)=C(C)NC=C1COP
    (=O)(O)O; CCSCCC(=NC=C1C(=C(C)NC=C1CO[P]
    (O)(O)=O)O)C(O)=O; CCSCCC(=NC=C1C(=CNC(=
    C1O)C)COP(=O)(O)O)C(=O)O; CCSCC/C(=N\C=C
    /1\C(=CNC(=C1O)C)COP(=O)(O)O)/C(=O)O; CC
    SCCC(=N\C=C1/C(=C(C)NC=C1CO[P](O)(O)=O)O
    )C(O)=O    		 (2E)-4-(ethylsulfanyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}butanoic acid
    42818
    YAS    		 4 C25 H42 N7 O17 P3 S InChI=1S/C25H42N7O17P3S/c
    1-4-5-16(34)53-9-8-27-15(
    33)6-7-28-23(37)20(36)25(
    2,3)11-46-52(43,44)49-51(
    41,42)45-10-14-19(48-50(3
    8,39)40)18(35)24(47-14)32
    -13-31-17-21(26)29-12-30-
    22(17)32/h12-14,18-20,24,
    35-36H,4-11H2,1-3H3,(H,27
    ,33)(H,28,37)(H,41,42)(H,
    43,44)(H2,26,29,30)(H2,38
    ,39,40)/t14-,18-,19-,20-,
    24+/m0/s1;
    CRFNGMNYKDXRTN-JSFVJHESSA-N    		 CCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O
    )(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N
    )O)OP(=O)(O)O)O; CCCC(=O)SCCNC(=O)CCNC(=
    O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)O
    C[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2c
    nc3c(N)ncnc23; CCCC(=O)SCCNC(=O)CCNC(=O)
    [C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC
    [C@@H]1O[C@H]([C@@H](O)[C@H]1O[P](O)(O)=
    O)n2cnc3c(N)ncnc23; CCCC(=O)SCCNC(=O)CCN
    C(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC
    [C@H]1[C@@H]([C@@H]([C@@H](O1)n2cnc3c2nc
    nc3N)O)OP(=O)(O)O)O    		 ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{R},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] butanethioate;
    Butyryl-CoA
    42819
    YAT    		 0 C29 H40 N2 O4 InChI=1S/C29H40N2O4/c1-6-
    18-17-31-10-8-20-14-27(33
    -3)29(35-5)16-23(20)25(31
    )12-21(18)11-24-22-15-28(
    34-4)26(32-2)13-19(22)7-9
    -30-24/h13-16,18,21,24-25
    ,30H,6-12,17H2,1-5H3/t18-
    ,21-,24+,25-/m0/s1;
    AUVVAXYIELKVAI-CKBKHPSWSA-N    		 CC[C@H]1CN2CCc3cc(c(cc3[C@@H]2C[C@@H]1C[
    C@@H]4c5cc(c(cc5CCN4)OC)OC)OC)OC; CC[C@H
    ]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[
    C@H]4NCCc5cc(OC)c(OC)cc45; CCC1CN2CCc3cc
    (c(cc3C2CC1CC4c5cc(c(cc5CCN4)OC)OC)OC)OC
    ; CC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH]
    1C[CH]4NCCc5cc(OC)c(OC)cc45; COc1cc2CCNC
    (CC3CC4c5cc(OC)c(OC)cc5CCN4CC3CC)c2cc1OC    		 emetine;
    (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
    42820
    YAU
    ZINC000263620710    		 1 C29 H29 Cl2 F N2 O4 InChI=1S/C29H29Cl2FN2O4/c
    30-22-6-1-18(2-7-22)11-24
    (36)14-29(38)34-15-21(17-
    35)25(16-34)20-5-10-26(31
    )27(13-20)33-28(37)12-19-
    3-8-23(32)9-4-19/h1-10,13
    ,21,24-25,35-36H,11-12,14
    -17H2,(H,33,37)/t21-,24-,
    25-/m1/s1;
    LMARVLAZWJAMGJ-NQHRYMMQSA-N    		 OC[CH]1CN(C[CH]1c2ccc(Cl)c(NC(=O)Cc3ccc(
    F)cc3)c2)C(=O)C[CH](O)Cc4ccc(Cl)cc4; O=C
    (N3CC(c2ccc(Cl)c(NC(=O)Cc1ccc(F)cc1)c2)C
    (CO)C3)CC(O)Cc4ccc(Cl)cc4; OC[C@H]1CN(C[
    C@@H]1c2ccc(Cl)c(NC(=O)Cc3ccc(F)cc3)c2)C
    (=O)C[C@H](O)Cc4ccc(Cl)cc4; c1cc(ccc1CC(
    CC(=O)N2CC(C(C2)c3ccc(c(c3)NC(=O)Cc4ccc(
    cc4)F)Cl)CO)O)Cl; c1cc(ccc1C[C@H](CC(=O)
    N2C[C@@H]([C@H](C2)c3ccc(c(c3)NC(=O)Cc4c
    cc(cc4)F)Cl)CO)O)Cl    		 N-{2-chloro-5-[(3S,4R)-1-[(3R)-4-(4-chlorophenyl)-3-hydroxybutanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]phenyl}-2-(4-fluorophenyl)acetamide
    42821
    YAV    		 2 C46 H40 N2 O10 InChI=1S/C46H40N2O10/c1-2
    9-9-13-39-35(23-29)37(27-
    43(49)50)41(57-39)15-11-3
    1-5-3-7-33(25-31)45(53)47
    -17-19-55-21-22-56-20-18-
    48-46(54)34-8-4-6-32(26-3
    4)12-16-42-38(28-44(51)52
    )36-24-30(2)10-14-40(36)5
    8-42/h3-10,13-14,23-26H,1
    7-22,27-28H2,1-2H3,(H,47,
    53)(H,48,54)(H,49,50)(H,5
    1,52);
    CNJSVQQGSQPFLB-UHFFFAOYSA-N    		 Cc1ccc2oc(C#Cc3cccc(c3)C(=O)NCCOCCOCCNC(
    =O)c4cccc(c4)C#Cc5oc6ccc(C)cc6c5CC(O)=O)
    c(CC(O)=O)c2c1; Cc1ccc2c(c1)c(c(o2)C#Cc3
    cccc(c3)C(=O)NCCOCCOCCNC(=O)c4cccc(c4)C#
    Cc5c(c6cc(ccc6o5)C)CC(=O)O)CC(=O)O    		 2-[2-[2-[3-[2-[2-[2-[[3-[2-[3-(2-hydroxy-2-oxoethyl)-5-methyl-1-benzofuran-2-yl]ethynyl]phenyl]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]ethynyl]-5-methyl-1-benzofuran-3-yl]ethanoic acid
    42822
    YAZ
    ZINC000002504928    		 1 C9 H7 Cl O3 InChI=1S/C9H7ClO3/c10-7-5
    -6(1-3-8(7)11)2-4-9(12)13
    /h1-5,11H,(H,12,13)/b4-2+;
    VOTXWNQLOVWHNB-DUXPYHPUSA-N    		 c1cc(c(cc1C=CC(=O)O)Cl)O; c1cc(c(cc1/C=C
    /C(=O)O)Cl)O; C(=O)(O)\C=C\c1cc(Cl)c(cc1
    )O; OC(=O)C=Cc1ccc(O)c(Cl)c1; OC(=O)\C=C
    \c1ccc(O)c(Cl)c1    		 (2E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoic acid
    42823
    YB    		 11 Yb InChI=1S/Yb/q+3;
    AWSFICBXMUKWSK-UHFFFAOYSA-N    		 [Yb+3] YTTERBIUM (III) ION
    42824
    YB0    		 3 C29 H42 N8 O3 S InChI=1S/C29H42N8O3S/c30-
    29(33-16-21-10-5-2-6-11-2
    1)32-14-15-41-17-22-24(38
    )25(39)28(40-22)37-19-36-
    23-26(34-18-35-27(23)37)3
    1-13-7-12-20-8-3-1-4-9-20
    /h1,3-4,8-9,18-19,21-22,2
    4-25,28,38-39H,2,5-7,10-1
    7H2,(H3,30,32,33)(H,31,34
    ,35)/t22-,24-,25-,28-/m1/
    s1;
    IJAWJZSCQJWFLW-ZYWWQZICSA-N    		 c1ccc(cc1)CCCNc2c3c(ncn2)n(cn3)C4C(C(C(O
    4)CSCCNC(=N)NCC5CCCCC5)O)O; O[CH]1[CH](O
    )[CH](O[CH]1CSCCNC(=N)NCC2CCCCC2)n3cnc4c
    (NCCCc5ccccc5)ncnc34; N=C(NCC1CCCCC1)NCC
    SCC1OC(n2cnc3c(NCCCc4ccccc4)ncnc32)C(O)C
    1O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CSCCN
    C(=N)NCC2CCCCC2)n3cnc4c(NCCCc5ccccc5)ncn
    c34; [H]/N=C(/NCCSC[C@@H]1[C@H]([C@H]([C
    @@H](O1)n2cnc3c2ncnc3NCCCc4ccccc4)O)O)\N
    CC5CCCCC5    		 5'-S-{2-[N'-(cyclohexylmethyl)carbamimidamido]ethyl}-N-(3-phenylpropyl)-5'-thioadenosine
    42825
    YB2    		 0 Yb InChI=1S/Yb/q+2;
    SVJLBBSKJLMTRQ-UHFFFAOYSA-N    		 [Yb++]; [Yb+2] YTTERBIUM (II) ION
    42826
    YB3    		 0 C21 H21 F N6 InChI=1S/C21H21FN6/c1-14-
    12-28-13-16(10-18(22)21(2
    8)24-14)20-23-11-15-9-17(
    3-4-19(15)25-20)27-7-5-26
    (2)6-8-27/h3-4,9-13H,5-8H
    2,1-2H3;
    BAUHPLMKUXWNJQ-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc3nc(ncc3c2)c4cn5cc(C)nc5
    c(F)c4; Cc1cn2cc(cc(c2n1)F)c3ncc4cc(ccc4
    n3)N5CCN(CC5)C    		 2-(8-fluoranyl-2-methyl-imidazo[1,2-a]pyridin-6-yl)-6-(4-methylpiperazin-1-yl)quinazoline
    42827
    YB4
    CHEMBL5077230    		 1 C35 H42 N8 O2 InChI=1S/C35H42N8O2/c1-5-
    23-9-8-10-24(6-2)32(23)39
    -34(45)27-15-16-43-30(27)
    14-11-25-22-36-35(40-33(2
    5)43)38-28-13-12-26(21-29
    (28)37-31(44)7-3)42-19-17
    -41(4)18-20-42/h8-10,12-1
    3,15-16,21-22H,5-7,11,14,
    17-20H2,1-4H3,(H,37,44)(H
    ,39,45)(H,36,38,40);
    OFKCTLDDZSLLFR-UHFFFAOYSA-N    		 CCc1cccc(c1NC(=O)c2ccn-3c2CCc4c3nc(nc4)N
    c5ccc(cc5NC(=O)CC)N6CCN(CC6)C)CC; CCC(=O
    )Nc1cc(ccc1Nc2ncc3CCc4n(ccc4C(=O)Nc5c(CC
    )cccc5CC)c3n2)N6CCN(C)CC6    		 ~{N}-(2,6-diethylphenyl)-2-[[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
    42828
    YB5    		 3 C30 H44 N8 O3 S InChI=1S/C30H44N8O3S/c31-
    30(34-17-22-11-5-2-6-12-2
    2)33-15-8-16-42-18-23-25(
    39)26(40)29(41-23)38-20-3
    7-24-27(35-19-36-28(24)38
    )32-14-7-13-21-9-3-1-4-10
    -21/h1,3-4,9-10,19-20,22-
    23,25-26,29,39-40H,2,5-8,
    11-18H2,(H3,31,33,34)(H,3
    2,35,36)/t23-,25-,26-,29-
    /m1/s1;
    IFVSTAFZZAWVFJ-CTDWIVFPSA-N    		 O[CH]1[CH](O)[CH](O[CH]1CSCCCNC(=N)NCC2C
    CCCC2)n3cnc4c(NCCCc5ccccc5)ncnc34; O[C@H
    ]1[C@@H](O)[C@@H](O[C@@H]1CSCCCNC(=N)NCC
    2CCCCC2)n3cnc4c(NCCCc5ccccc5)ncnc34; N=C
    (NCC1CCCCC1)NCCCSCC1OC(n2cnc3c(NCCCc4ccc
    cc4)ncnc32)C(O)C1O; c1ccc(cc1)CCCNc2c3c(
    ncn2)n(cn3)C4C(C(C(O4)CSCCCNC(=N)NCC5CCC
    CC5)O)O; [H]/N=C(/NCCCSC[C@@H]1[C@H]([C@
    H]([C@@H](O1)n2cnc3c2ncnc3NCCCc4ccccc4)O
    )O)\NCC5CCCCC5    		 5'-S-{3-[N'-(cyclohexylmethyl)carbamimidamido]propyl}-N-(3-phenylpropyl)-5'-thioadenosine
    42829
    YB7
    CHEMBL4447583    		 1 C18 H18 F3 N5 O2 S InChI=1S/C18H18F3N5O2S/c1
    -9-4-13(12-3-2-10(6-23-12
    )18(19,20)21)25-15(9)16(2
    8)26-14(5-22)17-24-7-11(8
    -27)29-17/h2-4,6-7,14,25,
    27H,5,8,22H2,1H3,(H,26,28
    )/t14-/m0/s1;
    BILBXEUAJZPBIW-AWEZNQCLSA-N    		 Cc1cc([nH]c1C(=O)NC(CN)c2ncc(s2)CO)c3ccc
    (cn3)C(F)(F)F; Cc1cc([nH]c1C(=O)N[CH](CN
    )c2sc(CO)cn2)c3ccc(cn3)C(F)(F)F; Cc1cc([
    nH]c1C(=O)N[C@@H](CN)c2sc(CO)cn2)c3ccc(c
    n3)C(F)(F)F; Cc1cc([nH]c1C(=O)N[C@@H](CN
    )c2ncc(s2)CO)c3ccc(cn3)C(F)(F)F    		 ~{N}-[(1~{S})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)pyridin-2-yl]-1~{H}-pyrrole-2-carboxamide
    42830
    YB9    		 0 C6 H15 N2 O7 P InChI=1S/C6H15N2O7P/c7-6(
    11)8-2-1-4(9)5(10)3-15-16
    (12,13)14/h4-5,9-10H,1-3H
    2,(H3,7,8,11)(H2,12,13,14
    )/t4-,5-/m0/s1;
    QCWIKWZHQRZZSF-WHFBIAKZSA-N    		 NC(=O)NCC[C@H](O)[C@@H](O)CO[P](O)(O)=O;
    O=P(O)(O)OCC(O)C(O)CCNC(N)=O; C(CNC(=O)
    N)C(C(COP(=O)(O)O)O)O; C(CNC(=O)N)[C@@H]
    ([C@H](COP(=O)(O)O)O)O; NC(=O)NCC[CH](O)
    [CH](O)CO[P](O)(O)=O    		 1-carbamamido-1,2-dideoxy-5-O-phosphono-L-threo-pentitol
    42831
    YBA
    CHEMBL4533529    		 1 C18 H16 F4 N4 O2 S InChI=1S/C18H16F4N4O2S/c1
    9-12-5-9(1-2-11(12)18(20,
    21)22)13-3-4-14(25-13)16(
    28)26-15(6-23)17-24-10(7-
    27)8-29-17/h1-5,8,15,25,2
    7H,6-7,23H2,(H,26,28)/t15
    -/m0/s1;
    ZKOITYDZLQYLNI-HNNXBMFYSA-N    		 NC[C@H](NC(=O)c1[nH]c(cc1)c2ccc(c(F)c2)C
    (F)(F)F)c3scc(CO)n3; c1cc(c(cc1c2ccc([nH
    ]2)C(=O)NC(CN)c3nc(cs3)CO)F)C(F)(F)F; c1
    cc(c(cc1c2ccc([nH]2)C(=O)N[C@@H](CN)c3nc
    (cs3)CO)F)C(F)(F)F; NC[CH](NC(=O)c1[nH]c
    (cc1)c2ccc(c(F)c2)C(F)(F)F)c3scc(CO)n3    		 ~{N}-[(1~{S})-2-azanyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoranyl-4-(trifluoromethyl)phenyl]-1~{H}-pyrrole-2-carboxamide
    42832
    YBC    		 2 C17 H16 Cl2 N4 O5 S2 InChI=1S/C17H16Cl2N4O5S2/
    c18-8-2-1-7(3-9(8)19)30-1
    6-15(26)13(14(25)12(5-24)
    28-16)23-4-10(21-22-23)11
    -6-29-17(27)20-11/h1-4,6,
    12-16,24-26H,5H2,(H,20,27
    )/t12-,13+,14+,15-,16-/m1
    /s1;
    BWEZCWXAMQJAHD-LYYZXLFJSA-N    		 c1cc(c(cc1S[C@@H]2[C@@H]([C@H]([C@H]([C@
    H](O2)CO)O)n3cc(nn3)c4csc(n4)O)O)Cl)Cl;
    OC[CH]1O[CH](Sc2ccc(Cl)c(Cl)c2)[CH](O)[C
    H]([CH]1O)n3cc(nn3)c4csc(O)n4; c1cc(c(cc
    1SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4csc(n4)O)
    O)Cl)Cl; OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c
    2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4csc(O
    )n4    		 (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(2-oxidanyl-1,3-thiazol-4-yl)-1,2,3-triazol-1-yl]oxane-3,5-diol
    42833
    YBD
    CHEMBL5208836    		 1 C17 H16 Cl F N4 O2 S InChI=1S/C17H16ClFN4O2S/c
    18-11-2-1-9(5-12(11)19)13
    -3-4-14(22-13)16(25)23-15
    (6-20)17-21-7-10(8-24)26-
    17/h1-5,7,15,22,24H,6,8,2
    0H2,(H,23,25)/t15-/m1/s1;
    BCGYPAUBMXRDJQ-OAHLLOKOSA-N    		 NC[CH](NC(=O)c1[nH]c(cc1)c2ccc(Cl)c(F)c2
    )c3sc(CO)cn3; c1cc(c(cc1c2ccc([nH]2)C(=O
    )NC(CN)c3ncc(s3)CO)F)Cl; c1cc(c(cc1c2ccc
    ([nH]2)C(=O)N[C@H](CN)c3ncc(s3)CO)F)Cl;
    NC[C@@H](NC(=O)c1[nH]c(cc1)c2ccc(Cl)c(F)
    c2)c3sc(CO)cn3    		 ~{N}-[(1~{R})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloranyl-3-fluoranyl-phenyl)-1~{H}-pyrrole-2-carboxamide
    42834
    YBE    		 2 C28 H37 N5 O4 InChI=1S/C28H37N5O4/c1-16
    -25(17(2)37-32-16)18-9-14
    -23-22(15-18)31-26(21-7-6
    -8-24(34)30-21)33(23)20-1
    2-10-19(11-13-20)29-27(35
    )36-28(3,4)5/h9,14-15,19-
    21H,6-8,10-13H2,1-5H3,(H,
    29,35)(H,30,34)/t19-,20+,
    21-/m0/s1;
    RZFKUAQHDVKWMN-HBMCJLEFSA-N    		 Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3)n(C3CCC(
    NC(=O)OC(C)(C)C)CC3)c2cc1; Cc1c(c(on1)C)
    c2ccc3c(c2)nc(n3C4CCC(CC4)NC(=O)OC(C)(C)
    C)C5CCCC(=O)N5; Cc1onc(C)c1c2ccc3n([C@H]
    4CC[C@H](CC4)NC(=O)OC(C)(C)C)c(nc3c2)[C@
    @H]5CCCC(=O)N5; Cc1c(c(on1)C)c2ccc3c(c2)
    nc(n3C4CCC(CC4)NC(=O)OC(C)(C)C)[C@@H]5CC
    CC(=O)N5; Cc1onc(C)c1c2ccc3n([CH]4CC[CH]
    (CC4)NC(=O)OC(C)(C)C)c(nc3c2)[CH]5CCCC(=
    O)N5    		 tert-butyl [(1R,4s)-4-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]-1H-benzimidazol-1-yl}cyclohexyl]carbamate
    42835
    YBG    		 4 C43 H81 O13 P InChI=1S/C43H81O13P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    2-24-26-28-30-32-37(45)55
    -35(34-54-57(51,52)56-43-
    41(49)39(47)38(46)40(48)4
    2(43)50)33-53-36(44)31-29
    -27-25-23-21-19-16-14-12-
    10-8-6-4-2/h17-18,35,38-4
    3,46-50H,3-16,19-34H2,1-2
    H3,(H,51,52)/b18-17+/t35-
    ,38-,39+,40-,41+,42+,43-/
    m0/s1;
    PDLAMJKMOKWLAJ-QDJAQJDBSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O
    C1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O
    C(=O)CCCCCCC/C=C/CCCCCCCC; CCCCCCCCCCCCC
    CCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)
    O)O)OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCCCCC
    CCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](
    O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCC
    CCCC=CCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[C
    @@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@@H](
    O)[C@@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCC
    C/C=C/CCCCCCCC    		 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoinositol
    42836
    YBH
    ZINC000016051416    		 2 C29 H28 N4 O6 S InChI=1S/C29H28N4O6S/c34-
    18-20(16-27(35)36)32-29(3
    8)22(25-9-5-15-40-25)6-3-
    4-14-30-28(37)19-10-12-21
    (13-11-19)39-26-17-31-23-
    7-1-2-8-24(23)33-26/h1-2,
    5,7-13,15,17-18,20,22H,3-
    4,6,14,16H2,(H,30,37)(H,3
    2,38)(H,35,36)/t20-,22-/m
    0/s1;
    DJLHSAXTGGXZPX-UNMCSNQZSA-N    		 c1ccc2c(c1)ncc(n2)Oc3ccc(cc3)C(=O)NCCCCC
    (c4cccs4)C(=O)NC(CC(=O)O)C=O; OC(=O)C[CH
    ](NC(=O)[CH](CCCCNC(=O)c1ccc(Oc2cnc3cccc
    c3n2)cc1)c4sccc4)C=O; OC(=O)C[C@H](NC(=O
    )[C@@H](CCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2)
    cc1)c4sccc4)C=O; O=C(O)CC(C=O)NC(=O)C(c1
    sccc1)CCCCNC(=O)c4ccc(Oc2nc3c(nc2)cccc3)
    cc4; c1ccc2c(c1)ncc(n2)Oc3ccc(cc3)C(=O)N
    CCCC[C@@H](c4cccs4)C(=O)N[C@@H](CC(=O)O)
    C=O    		 4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID
    42837
    YBJ    		 0 C7 H15 N O3 InChI=1S/C7H15NO3/c1-4-7(
    10-2)5(8)3-6(9)11-4/h4-7,
    9H,3,8H2,1-2H3/t4-,5-,6?,
    7-/m0/s1;
    ZECQVPSAXSIXIC-KQXJUZEQSA-N    		 CO[CH]1[CH](N)C[CH](O)O[CH]1C; CC1C(C(CC
    (O1)O)N)OC; C[C@H]1[C@@H]([C@H](C[C@H](O
    1)O)N)OC; CO[C@@H]1[C@@H](N)C[C@H](O)O[C
    @H]1C    		 (2~{S},4~{S},5~{R},6~{S})-4-azanyl-5-methoxy-6-methyl-oxan-2-ol;
    L-actinosamine
    42838
    YBK    		 1 C28 H25 F5 N4 O4 InChI=1S/C28H25F5N4O4/c1-
    14-9-16-10-17(11-20(41-4)
    23(16)37-36-14)25(38)34-1
    3-27(40,28(31,32)33)21-12
    -19(26(2,3)39)22(30)24(35
    -21)15-5-7-18(29)8-6-15/h
    5-12,39-40H,13H2,1-4H3,(H
    ,34,38)/t27-/m0/s1;
    XMOSIGSMKGYOBC-MHZLTWQESA-N    		 Cc1cc2cc(cc(c2nn1)OC)C(=O)NCC(c3cc(c(c(n
    3)c4ccc(cc4)F)F)C(C)(C)O)(C(F)(F)F)O; Cc
    1cc2cc(cc(c2nn1)OC)C(=O)NC[C@](c3cc(c(c(
    n3)c4ccc(cc4)F)F)C(C)(C)O)(C(F)(F)F)O; C
    Oc1cc(cc2cc(C)nnc12)C(=O)NC[C](O)(c3cc(c
    (F)c(n3)c4ccc(F)cc4)C(C)(C)O)C(F)(F)F; C
    C(C)(O)c1cc(nc(c2ccc(F)cc2)c1F)C(O)(CNC(
    =O)c1cc2cc(C)nnc2c(c1)OC)C(F)(F)F; COc1c
    c(cc2cc(C)nnc12)C(=O)NC[C@](O)(c3cc(c(F)
    c(n3)c4ccc(F)cc4)C(C)(C)O)C(F)(F)F    		 8-methoxy-3-methyl-N-{(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-hydroxypropyl}cinnoline-6-carboxamide
    42839
    YBM
    CHEMBL5219075    		 4 C11 H18 N5 O5 P InChI=1S/C11H18N5O5P/c12-
    11-15-8-6(4-14-9(8)10(18)
    16-11)3-13-7(5-17)1-2-22(
    19,20)21/h4,7,13-14,17H,1
    -3,5H2,(H2,19,20,21)(H3,1
    2,15,16,18)/t7-/m0/s1;
    WDBHHLGLZFXXDD-ZETCQYMHSA-N    		 c1c(c2c([nH]1)c(nc(n2)N)O)CNC(CCP(=O)(O)
    O)CO; Nc1nc(O)c2[nH]cc(CN[CH](CO)CC[P](O
    )(O)=O)c2n1; c1c(c2c([nH]1)c(nc(n2)N)O)C
    N[C@@H](CCP(=O)(O)O)CO; O=P(O)(O)CCC(CO)
    NCc1c[NH]c2c(O)nc(N)nc21; Nc1nc(O)c2[nH]
    cc(CN[C@H](CO)CC[P](O)(O)=O)c2n1    		 [(3S)-3-{[(2-amino-4-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}-4-hydroxybutyl]phosphonic acid
    42840
    YBN
    CHEMBL2312449
    ZINC000095594473    		 3 C22 H23 N O4 S InChI=1S/C22H23NO4S/c1-25
    -17-6-4-5-15(13-17)14-26-
    22(24)21-20(27-16-9-11-23
    -12-10-16)18-7-2-3-8-19(1
    8)28-21/h2-8,13,16,23H,9-
    12,14H2,1H3;
    GEVWCNOQZDSSIG-UHFFFAOYSA-N    		 COc1cccc(COC(=O)c2sc3ccccc3c2OC4CCNCC4)c
    1; O=C(OCc1cccc(OC)c1)c4sc2ccccc2c4OC3CC
    NCC3; COc1cccc(c1)COC(=O)c2c(c3ccccc3s2)
    OC4CCNCC4    		 3-methoxybenzyl 3-(piperidin-4-yloxy)-1-benzothiophene-2-carboxylate
    42841
    YBO    		 2 C24 H20 F2 N4 O4 S2 InChI=1S/C24H20F2N4O4S2/c
    25-16-6-4-15(5-7-16)22-17
    (9-14-3-8-21(18(26)10-14)
    36(27,33)34)20(11-13-1-2-
    13)30(29-22)24-28-19(12-3
    5-24)23(31)32/h3-8,10,12-
    13H,1-2,9,11H2,(H,31,32)(
    H2,27,33,34);
    XAHAUTPHLZAEKK-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4ccc
    (F)cc4)c5scc(n5)C(O)=O)cc1F; NS(=O)(=O)c
    1ccc(cc1F)Cc1c(nn(c2nc(cs2)C(=O)O)c1CC1C
    C1)c1ccc(F)cc1; c1cc(ccc1c2c(c(n(n2)c3nc
    (cs3)C(=O)O)CC4CC4)Cc5ccc(c(c5)F)S(=O)(=
    O)N)F    		 (2P)-2-{5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
    42842
    YBP    		 1 C12 H11 Cl N2 O InChI=1S/C12H11ClN2O/c1-2
    -11(16)14-10-7-6-8-4-3-5-
    9(13)12(8)15-10/h3-7H,2H2
    ,1H3,(H,14,15,16);
    YMMWAAJZXZXXIN-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc2cccc(Cl)c2n1; CCC(=O)Nc1cc
    c2cccc(c2n1)Cl    		 ~{N}-(8-chloranylquinolin-2-yl)propanamide
    42843
    YBS
    CHEMBL4298172
    DB16987    		 1 C23 H23 N3 O2 InChI=1S/C23H23N3O2/c27-2
    2(20-7-4-12-25-21(20)19-8
    -13-24-14-9-19)26-15-10-2
    3(28,11-16-26)17-18-5-2-1
    -3-6-18/h1-9,12-14,28H,10
    -11,15-17H2;
    XKUZMIUSBMCVPP-UHFFFAOYSA-N    		 c1ccc(cc1)CC2(CCN(CC2)C(=O)c3cccnc3c4ccn
    cc4)O; OC1(CCN(CC1)C(=O)c2cccnc2c3ccncc3
    )Cc4ccccc4    		 [4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridin-3-yl)methanone
    42844
    YBT    		 17 C8 H19 N O5 Y InChI=1S/C8H19NO5.Y/c10-3
    -1-9(2-4-11)8(5-12,6-13)7
    -14;/h10-14H,1-7H2;;
    KSJVCBJVYSTBHB-UHFFFAOYSA-N    		 C1C[OH][Y]234[N]1(CC[OH]2)C(C[OH]3)(C[OH
    ]4)CO; C1C[O@@H][Y]234[N]1(CC[O@@H]2)C(C
    [OH]3)(C[OH]4)CO; [Y].OCCN(CCO)C(CO)(CO)
    CO    		 BIS-(2-HYDROXYETHYL)AMINO-TRIS(HYDROXYMETHYL)METHANE YTTRIUM
    42845
    YBU    		 1 C9 H7 N3 O InChI=1S/C9H7N3O/c10-6-8-
    11-12-9(13-8)7-4-2-1-3-5-
    7/h1-6,10H/b10-6-;
    YVGIABMOZOZHSD-POHAHGRESA-N    		 [H]/N=C\c1nnc(o1)c2ccccc2; c1ccc(cc1)c2n
    nc(o2)C=N; N=Cc1oc(nn1)c2ccccc2    		 (5-phenyl-1,3,4-oxadiazol-2-yl)methanimine
    42846
    YBV
    CHEMBL4853420    		 2 C8 H11 Cl N4 O InChI=1S/C8H11ClN4O/c1-13
    -8(14)7(9)6(4-11-13)12-5-
    2-10-3-5/h4-5,10,12H,2-3H
    2,1H3;
    GZHCENKGUMJQPY-UHFFFAOYSA-N    		 CN1C(=O)C(=C(C=N1)NC2CNC2)Cl; CN1N=CC(=C
    (Cl)C1=O)NC2CNC2    		 5-(azetidin-3-ylamino)-4-chloranyl-2-methyl-pyridazin-3-one
    42847
    YBY
    CHEMBL1236892
    ZINC000035802305    		 1 C15 H17 I N2 O8 InChI=1S/C15H17IN2O8/c16-
    8-5-7(1-3-11(8)19)6-10(14
    (24)25)18-15(26)17-9(13(2
    2)23)2-4-12(20)21/h1,3,5,
    9-10,19H,2,4,6H2,(H,20,21
    )(H,22,23)(H,24,25)(H2,17
    ,18,26)/t9-,10-/m0/s1;
    GUNPTUQXZIVQBT-UWVGGRQHSA-N    		 c1cc(c(cc1C[C@@H](C(=O)O)NC(=O)N[C@@H](C
    CC(=O)O)C(=O)O)I)O; c1cc(c(cc1CC(C(=O)O)
    NC(=O)NC(CCC(=O)O)C(=O)O)I)O; OC(=O)CC[C
    @H](NC(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O
    )C(O)=O; Ic1cc(ccc1O)CC(C(=O)O)NC(=O)NC(
    C(=O)O)CCC(=O)O; OC(=O)CC[CH](NC(=O)N[CH
    ](Cc1ccc(O)c(I)c1)C(O)=O)C(O)=O    		 N-{[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]carbamoyl}-L-glutamic acid;
    (S)-2-(3-((S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl)ureido)pentanedioic acid
    42848
    YBZ    		 1 C9 H7 N3 S InChI=1S/C9H7N3S/c10-6-8-
    11-12-9(13-8)7-4-2-1-3-5-
    7/h1-6,10H/b10-6-;
    QVNBGQAFZXYKBT-POHAHGRESA-N    		 N=Cc1sc(nn1)c2ccccc2; c1ccc(cc1)c2nnc(s2
    )C=N; [H]/N=C\c1nnc(s1)c2ccccc2    		 (5-phenyl-1,3,4-thiadiazol-2-yl)methanimine
    42849
    YC0    		 1 C33 H46 N2 O6 InChI=1S/C33H46N2O6/c1-19
    -20-8-9-24-31(4,21(20)16-
    23(37)26(19)38)13-15-33(6
    )25-17-30(3,12-10-29(25,2
    )11-14-32(24,33)5)35-28(4
    0)34-22(18-36)27(39)41-7/
    h8-9,16,22,25,36,38H,10-1
    5,17-18H2,1-7H3,(H2,34,35
    ,40)/t22-,25+,29+,30+,31-
    ,32+,33-/m0/s1;
    PJLZTFVARNCYGK-CPKSEDGTSA-N    		 CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C
    4CC(CC5)(C)NC(=O)NC(CO)C(=O)OC)C)C)C)C)O
    ; CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4(
    [C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)NC(=O
    )N[C@@H](CO)C(=O)OC)C)C)C)C)O; COC(=O)[C
    @H](CO)NC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(
    C)C4=CC=C5C(=C(O)C(=O)C=C5[C@]4(C)CC[C@@
    ]3(C)[C@@H]2C1)C; COC(=O)[CH](CO)NC(=O)N
    [C]1(C)CC[C]2(C)CC[C]3(C)C4=CC=C5C(=C(O)
    C(=O)C=C5[C]4(C)CC[C]3(C)[CH]2C1)C    		 methyl (2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]-3-oxidanyl-propanoate
    42850
    YC1
    CHEMBL333985
    ZINC000001492386    		 1 C19 H16 N2 O2 InChI=1S/C19H16N2O2/c22-1
    3-15-10-11-18(23-15)19-16
    -8-4-5-9-17(16)21(20-19)1
    2-14-6-2-1-3-7-14/h1-11,2
    2H,12-13H2;
    OQQVFCKUDYMWGV-UHFFFAOYSA-N    		 c1ccc(cc1)Cn2c3ccccc3c(n2)c4ccc(o4)CO; O
    Cc1oc(cc1)c2nn(Cc3ccccc3)c4ccccc24    		 [5-[1-(phenylmethyl)indazol-3-yl]furan-2-yl]methanol
    42851
    YC2
    CHEMBL510924
    ZINC000039112304    		 1 C19 H24 I N3 O8 InChI=1S/C19H24IN3O8/c20-
    12-6-4-11(5-7-12)16(26)21
    -10-2-1-3-13(17(27)28)22-
    19(31)23-14(18(29)30)8-9-
    15(24)25/h4-7,13-14H,1-3,
    8-10H2,(H,21,26)(H,24,25)
    (H,27,28)(H,29,30)(H2,22,
    23,31)/t13-,14-/m0/s1;
    ROXRILBFJQYPNZ-KBPBESRZSA-N    		 OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)c1ccc
    (I)cc1)C(O)=O)C(O)=O; O=C(c1ccc(I)cc1)NC
    CCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O; c1
    cc(ccc1C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C
    @@H](CCC(=O)O)C(=O)O)I; OC(=O)CC[C@H](NC
    (=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O
    )C(O)=O; c1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(
    =O)NC(CCC(=O)O)C(=O)O)I    		 N-{[(1S)-1-carboxy-5-{[(4-iodophenyl)carbonyl]amino}pentyl]carbamoyl}-L-glutamic acid;
    (S)-2-(3-((S)-1-carboxy-(4-iodobenzamido)pentyl)ureido)pentanedioic acid
    42852
    YC4
    CHEMBL4871852    		 2 C9 H13 Cl N4 O InChI=1S/C9H13ClN4O/c1-14
    -9(15)8(10)7(5-12-14)13-6
    -2-3-11-4-6/h5-6,11,13H,2
    -4H2,1H3/t6-/m0/s1;
    VEVITSUXBQZDFS-LURJTMIESA-N    		 CN1C(=O)C(=C(C=N1)NC2CCNC2)Cl; CN1N=CC(=
    C(Cl)C1=O)N[C@H]2CCNC2; CN1C(=O)C(=C(C=N
    1)N[C@H]2CCNC2)Cl; CN1N=CC(=C(Cl)C1=O)N[
    CH]2CCNC2    		 4-chloranyl-2-methyl-5-[[(3~{S})-pyrrolidin-3-yl]amino]pyridazin-3-one
    42853
    YC5
    ZINC000020247140    		 1 C6 H6 F N S InChI=1S/C6H6FNS/c7-5-3-4
    (9)1-2-6(5)8/h1-3,9H,8H2;
    MAOWDGRYXPTHRM-UHFFFAOYSA-N    		 c1cc(c(cc1S)F)N; Nc1ccc(S)cc1F 4-azanyl-3-fluoranyl-benzenethiol
    42854
    YC8
    CHEMBL3774845    		 4 C16 H16 N2 O3 InChI=1S/C16H16N2O3/c19-1
    5(8-4-7-12-5-2-1-3-6-12)1
    8-14-11-17-10-9-13(14)16(
    20)21/h1-3,5-6,9-11H,4,7-
    8H2,(H,18,19)(H,20,21);
    FLWYUGQMDDTDDS-UHFFFAOYSA-N    		 c1ccc(cc1)CCCC(=O)Nc2cnccc2C(=O)O; OC(=O
    )c1ccncc1NC(=O)CCCc2ccccc2    		 3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid
    42855
    YC9
    CHEMBL2414637
    ZINC000096282358    		 4 C11 H17 N4 O5 P InChI=1S/C11H17N4O5P/c16-
    5-8(1-2-21(18,19)20)12-3-
    7-4-13-10-9(7)14-6-15-11(
    10)17/h4,6,8,12-13,16H,1-
    3,5H2,(H,14,15,17)(H2,18,
    19,20)/t8-/m1/s1;
    YYXVNWBGVIIBOW-MRVPVSSYSA-N    		 OC[C@@H](CC[P](O)(O)=O)NCc1c[nH]c2C(=O)N
    C=Nc12; OC[CH](CC[P](O)(O)=O)NCc1c[nH]c2
    C(=O)NC=Nc12; c1c(c2c([nH]1)C(=O)NC=N2)C
    NC(CCP(=O)(O)O)CO; O=P(O)(O)CCC(CO)NCc1c
    [NH]c2c1N=CNC2=O; c1c(c2c([nH]1)C(=O)NC=
    N2)CN[C@H](CCP(=O)(O)O)CO    		 [(3R)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid
    42856
    YCB    		 1 C25 H34 N6 InChI=1S/C25H34N6/c1-31(2
    )16-6-13-27-25-29-23-10-9
    -21(20-7-4-3-5-8-20)17-22
    (23)24(30-25)28-18-19-11-
    14-26-15-12-19/h3-5,7-10,
    17,19,26H,6,11-16,18H2,1-
    2H3,(H2,27,28,29,30);
    ZQESDCZQQXAWMA-UHFFFAOYSA-N    		 CN(C)CCCNc1nc(NCC2CCNCC2)c3cc(ccc3n1)c4c
    cccc4; CN(C)CCCNc1nc2ccc(cc2c(n1)NCC3CCN
    CC3)c4ccccc4    		 ~{N}2-[3-(dimethylamino)propyl]-6-phenyl-~{N}4-(piperidin-4-ylmethyl)quinazoline-2,4-diamine
    42857
    YCC    		 1 C34 H46 N2 O6 InChI=1S/C34H46N2O6/c1-20
    -21-8-9-24-31(4,22(21)16-
    23(37)26(20)38)13-15-33(6
    )25-17-30(3,12-10-29(25,2
    )11-14-32(24,33)5)35-28(4
    0)36-34(18-42-19-34)27(39
    )41-7/h8-9,16,25,38H,10-1
    5,17-19H2,1-7H3,(H2,35,36
    ,40)/t25-,29-,30-,31+,32-
    ,33+/m1/s1;
    DSRGJYYWXNYGJM-MRZDQBBQSA-N    		 COC(=O)C1(COC1)NC(=O)N[C@]2(C)CC[C@]3(C)
    CC[C@]4(C)C5=CC=C6C(=C(O)C(=O)C=C6[C@]5(
    C)CC[C@@]4(C)[C@@H]3C2)C; CC1=C(C(=O)C=C
    2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5(
    [C@H]4C[C@](CC5)(C)NC(=O)NC6(COC6)C(=O)O
    C)C)C)C)C)O; COC(=O)C1(COC1)NC(=O)N[C]2(
    C)CC[C]3(C)CC[C]4(C)C5=CC=C6C(=C(O)C(=O)
    C=C6[C]5(C)CC[C]4(C)[CH]3C2)C; CC1=C(C(=
    O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(
    C)NC(=O)NC6(COC6)C(=O)OC)C)C)C)C)O    		 methyl 3-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]oxetane-3-carboxylate
    42858
    YCD    		 1 C16 H18 F N2 O7 P InChI=1S/C16H18FN2O7P/c1-
    9-15(20)13(12(6-18-9)8-26
    -27(23,24)25)7-19-14-4-10
    (16(21)22)2-3-11(14)5-17/
    h2-4,6,19-20H,5,7-8H2,1H3
    ,(H,21,22)(H2,23,24,25);
    MGRVCHMHEIIJND-UHFFFAOYSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CNc2cc(ccc2CF)C(O
    )=O)c1O; Oc1c(CNc2cc(ccc2CF)C(=O)O)c(cnc
    1C)COP(=O)(O)O; Cc1c(c(c(cn1)COP(=O)(O)O
    )CNc2cc(ccc2CF)C(=O)O)O    		 (4~{R})-4-(fluoranylmethyl)-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid
    42859
    YCE
    ZINC000096282363    		 2 C10 H15 N4 O5 P InChI=1S/C10H15N4O5P/c15-
    7(4-20(17,18)19)3-11-1-6-
    2-12-9-8(6)13-5-14-10(9)1
    6/h2,5,7,11-12,15H,1,3-4H
    2,(H,13,14,16)(H2,17,18,1
    9)/t7-/m1/s1;
    GLYTVTTVHOOYFN-SSDOTTSWSA-N    		 O[C@H](CNCc1c[nH]c2C(=O)NC=Nc12)C[P](O)(
    O)=O; O[CH](CNCc1c[nH]c2C(=O)NC=Nc12)C[P
    ](O)(O)=O; c1c(c2c([nH]1)C(=O)NC=N2)CNCC
    (CP(=O)(O)O)O; O=P(O)(O)CC(O)CNCc1c[NH]c
    2c1N=CNC2=O; c1c(c2c([nH]1)C(=O)NC=N2)CN
    C[C@H](CP(=O)(O)O)O    		 [(2R)-2-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}propyl]phosphonic acid
    42860
    YCF
    ZINC000095920503    		 1 C19 H24 N10 O3 InChI=1S/C19H24N10O3/c1-1
    1(24-26-17(20)28-31)13-3-
    7-15(8-4-13)22-19(30)23-1
    6-9-5-14(6-10-16)12(2)25-
    27-18(21)29-32/h3-10,31-3
    2H,1-2H3,(H3,20,26,28)(H3
    ,21,27,29)(H2,22,23,30)/b
    24-11+,25-12+;
    VVGIJVMXIRYKIO-DHSUVYDUSA-N    		 CC(=NNC(N)=NO)c1ccc(NC(=O)Nc2ccc(cc2)C(C
    )=NNC(=N)NO)cc1; O=C(Nc1ccc(cc1)\C(=N\NC
    (=N\O)\N)C)Nc2ccc(\C(=N\NC(=[N@H])NO)C)c
    c2; CC(=NNC(=NO)N)c1ccc(cc1)NC(=O)Nc2ccc
    (cc2)C(=NNC(=N)NO)C; CC(=N/N/C(N)=N/O)\c
    1ccc(NC(=O)Nc2ccc(cc2)C(/C)=N/NC(=N)NO)c
    c1; [H]/N=C(\N/N=C(\C)/c1ccc(cc1)NC(=O)N
    c2ccc(cc2)/C(=N/N/C(=N/O)/N)/C)/NO    		 (2E)-N-hydroxy-2-[1-(4-{[(4-{(1E)-1-[2-(N'-hydroxycarbamimidoyl)hydrazinylidene]ethyl}phenyl)carbamoyl]amino}phenyl)ethylidene]hydrazinecarboximidamide
    42861
    YCG
    CHEMBL5285548    		 1 C18 H19 N3 O InChI=1S/C18H19N3O/c1-13-
    6-4-5-7-15(13)16-12-18(2,
    3)21(20-16)17(22)14-8-10-
    19-11-9-14/h4-11H,12H2,1-
    3H3;
    YQBXKJJOBGJGKY-UHFFFAOYSA-N    		 Cc1ccccc1C2=NN(C(C2)(C)C)C(=O)c3ccncc3;
    Cc1ccccc1C2=NN(C(=O)c3ccncc3)C(C)(C)C2    		 [5,5-dimethyl-3-(2-methylphenyl)-4~{H}-pyrazol-1-yl]-pyridin-4-yl-methanone
    42862
    YCH    		 12 C3 H7 B O4 InChI=1S/C3H7BO4/c5-1-3-2
    -7-4(6)8-3/h3,5-6H,1-2H2/
    t3-/m0/s1;
    HXGHIZVNPXUHFK-VKHMYHEASA-N    		 OC[CH]1COB(O)O1; OC[C@H]1COB(O)O1; B1(OC
    C(O1)CO)O; B1(OC[C@@H](O1)CO)O    		 [(4~{S})-2-oxidanyl-1,3,2-dioxaborolan-4-yl]methanol
    42863
    YCI    		 2 C16 H10 F N O6 S InChI=1S/C16H10FNO6S/c17-
    25(22,23)24-10-6-4-9(5-7-
    10)11-2-1-3-12-14(11)18-8
    -13(15(12)19)16(20)21/h1-
    8H,(H,18,19)(H,20,21);
    RUPVSIWTYCGYAC-UHFFFAOYSA-N    		 OC(=O)C1=CNc2c(cccc2c3ccc(O[S](F)(=O)=O)
    cc3)C1=O; c1cc(c2c(c1)C(=O)C(=CN2)C(=O)O
    )c3ccc(cc3)OS(=O)(=O)F; FS(=O)(=O)Oc1ccc
    (cc1)c1cccc2c1NC=C(C2=O)C(=O)O    		 8-{4-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
    42864
    YCJ
    CHEMBL5276973    		 1 C25 H26 N2 O2 InChI=1S/C25H26N2O2/c1-19
    -7-8-22(21-9-13-26-14-10-
    21)23(17-19)24(28)27-15-1
    1-25(29,12-16-27)18-20-5-
    3-2-4-6-20/h2-10,13-14,17
    ,29H,11-12,15-16,18H2,1H3;
    SUPCEIFGZKXNGG-UHFFFAOYSA-N    		 Cc1ccc(c2ccncc2)c(c1)C(=O)N3CCC(O)(CC3)C
    c4ccccc4; Cc1ccc(c(c1)C(=O)N2CCC(CC2)(Cc
    3ccccc3)O)c4ccncc4    		 (5-methyl-2-pyridin-4-yl-phenyl)-[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]methanone
    42865
    YCK    		 0 C17 H35 N4 O8 P InChI=1S/C17H35N4O8P/c1-1
    1(2)9-12(18)15(24)21-8-7-
    19-13(22)5-6-20-16(25)14(
    23)17(3,4)10-29-30(26,27)
    28/h11-12,14,23H,5-10,18H
    2,1-4H3,(H,19,22)(H,20,25
    )(H,21,24)(H2,26,27,28)/t
    12-,14-/m0/s1;
    OHVFVHYHCFDMRA-JSGCOSHPSA-N    		 CC(C)CC(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)C
    OP(=O)(O)O)O)N; O=P(O)(O)OCC(C)(C)C(O)C(
    =O)NCCC(=O)NCCNC(=O)C(N)CC(C)C; CC(C)C[C
    @@H](C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C
    )COP(=O)(O)O)O)N; CC(C)C[C@H](N)C(=O)NCC
    NC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)
    =O; CC(C)C[CH](N)C(=O)NCCNC(=O)CCNC(=O)[
    CH](O)C(C)(C)CO[P](O)(O)=O    		 N-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]-L-leucinamide
    42866
    YCL
    CHEMBL1962360
    ZINC000073242999    		 1 C15 H19 Cl N4 O4 InChI=1S/C15H19ClN4O4/c16
    -8-12(17)19-7-3-6-11(13(1
    8)21)20-14(22)9-4-1-2-5-1
    0(9)15(23)24/h1-2,4-5,11H
    ,3,6-8H2,(H2,17,19)(H2,18
    ,21)(H,20,22)(H,23,24)/t1
    1-/m0/s1;
    VUCFCRGOVAAFJN-NSHDSACASA-N    		 [H]/N=C(/CCl)\NCCC[C@@H](C(=O)N)NC(=O)c1
    ccccc1C(=O)O; c1ccc(c(c1)C(=O)NC(CCCNC(=
    N)CCl)C(=O)N)C(=O)O; NC(=O)[CH](CCCNC(=N
    )CCl)NC(=O)c1ccccc1C(O)=O; NC(=O)[C@H](C
    CCNC(=N)CCl)NC(=O)c1ccccc1C(O)=O; ClCC(=
    [N@H])NCCCC(C(=O)N)NC(=O)c1ccccc1C(=O)O    		 2-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid;
    o-Cl-amidine
    42867
    YCM
    DB02987
    ZINC000001596714    		 0 C5 H10 N2 O3 S InChI=1S/C5H10N2O3S/c6-3(
    5(9)10)1-11-2-4(7)8/h3H,1
    -2,6H2,(H2,7,8)(H,9,10)/t
    3-/m0/s1;
    VFKYKPOTSJWPIU-VKHMYHEASA-N    		 N[C@@H](CSCC(N)=O)C(O)=O; C([C@@H](C(=O)
    O)N)SCC(=O)N; N[CH](CSCC(N)=O)C(O)=O; C(
    C(C(=O)O)N)SCC(=O)N; O=C(O)C(N)CSCC(=O)N    		 S-(2-AMINO-2-OXOETHYL)-L-CYSTEINE;
    CYSTEINE-S-ACETAMIDE
    42868
    YCN
    CHEMBL19880
    ZINC000005850273    		 2 C8 H20 N4 InChI=1S/C8H20N4/c1-2-10-
    5-6-12-8-7-11-4-3-9-1/h9-
    12H,1-8H2;
    QBPPRVHXOZRESW-UHFFFAOYSA-N    		 C1CNCCNCCNCCN1 1,4,7,10-tetraazacyclododecane;
    Cyclen
    42869
    YCO
    ZINC000098209635    		 0 C15 H16 N3 O8 P InChI=1S/C15H16N3O8P/c19-
    9-5-13(26-12(9)7-24-27(21
    ,22)23)18-6-11-14(17-15(1
    8)20)16-8-3-1-2-4-10(8)25
    -11/h1-4,6,9,12-13,19H,5,
    7H2,(H,16,17,20)(H2,21,22
    ,23)/t9-,12+,13+/m0/s1;
    CEYLCTLUVICBGV-ZWKOPEQDSA-N    		 c1ccc2c(c1)N=C3C(=CN(C(=O)N3)[C@H]4C[C@@
    H]([C@H](O4)COP(=O)(O)O)O)O2; O[CH]1C[CH
    ](O[CH]1CO[P](O)(O)=O)N2C=C3Oc4ccccc4N=C
    3NC2=O; c1ccc2c(c1)N=C3C(=CN(C(=O)N3)C4C
    C(C(O4)COP(=O)(O)O)O)O2; O=P(O)(O)OCC4OC
    (N2C(=O)NC1=Nc3ccccc3OC1=C2)CC4O; O[C@H]
    1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C3Oc4
    ccccc4N=C3NC2=O    		 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-pyrimido[5,4-b][1,4]benzoxazin-2(3H)-one
    42870
    YCP
    CHEMBL322883
    ZINC000000157015    		 23 C6 H11 N O2 InChI=1S/C6H11NO2/c8-6(9)
    5-3-1-2-4-7-5/h5,7H,1-4H2
    ,(H,8,9)/t5-/m0/s1;
    HXEACLLIILLPRG-YFKPBYRVSA-N    		 OC(=O)[C@@H]1CCCCN1; C1CCNC(C1)C(=O)O; C
    1CCN[C@@H](C1)C(=O)O; OC(=O)[CH]1CCCCN1    		 (2S)-piperidine-2-carboxylic acid
    42871
    YCS
    ZINC000000616098    		 1 C9 H10 Br N O2 InChI=1S/C9H10BrNO2/c1-6(
    9(11)12)13-8-4-2-7(10)3-5
    -8/h2-6H,1H3,(H2,11,12)/t
    6-/m1/s1;
    GBEDJWZQBGSKBM-ZCFIWIBFSA-N    		 C[CH](Oc1ccc(Br)cc1)C(N)=O; CC(C(=O)N)Oc
    1ccc(cc1)Br; C[C@H](C(=O)N)Oc1ccc(cc1)Br
    ; C[C@@H](Oc1ccc(Br)cc1)C(N)=O    		 (2~{R})-2-(4-bromanylphenoxy)propanamide
    42872
    YCT    		 0 C17 H34 N3 O9 P InChI=1S/C17H34N3O9P/c1-1
    1(2)9-12(18)16(24)28-8-7-
    19-13(21)5-6-20-15(23)14(
    22)17(3,4)10-29-30(25,26)
    27/h11-12,14,22H,5-10,18H
    2,1-4H3,(H,19,21)(H,20,23
    )(H2,25,26,27)/t12-,14-/m
    0/s1;
    MUSPDHOUGBMSMQ-JSGCOSHPSA-N    		 CC(C)CC(C(=O)OCCNC(=O)CCNC(=O)C(C(C)(C)C
    OP(=O)(O)O)O)N; CC(C)C[C@H](N)C(=O)OCCNC
    (=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
    ; O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCC
    OC(=O)C(N)CC(C)C; CC(C)C[C@@H](C(=O)OCCN
    C(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
    )N; CC(C)C[CH](N)C(=O)OCCNC(=O)CCNC(=O)[
    CH](O)C(C)(C)CO[P](O)(O)=O    		 2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl L-leucinate
    42873
    YCU
    CHEMBL1738935
    ZINC000066156879    		 7 C17 H23 N5 O6 S2 InChI=1S/C17H23N5O6S2/c1-
    10-7-15(29-12(10)5-6-27-3
    )30(25,26)22-17(24)21-14-
    9-11(28-4)8-13(19-14)20-1
    6(23)18-2/h7-9H,5-6H2,1-4
    H3,(H4,18,19,20,21,22,23,
    24);
    ISWOCAVPQAAWOZ-UHFFFAOYSA-N    		 CNC(=O)Nc1cc(OC)cc(NC(=O)N[S](=O)(=O)c2s
    c(CCOC)c(C)c2)n1; Cc1cc(sc1CCOC)S(=O)(=O
    )NC(=O)Nc2cc(cc(n2)NC(=O)NC)OC    		 1-[5-(2-METHOXYETHYL)-4-METHYL-THIOPHEN-2-YL]SULFONYL-3-[4-METHOXY-6-(METHYLCARBAMOYLAMINO)PYRIDIN-2-YL]UREA;
    RO5207315
    42874
    YCV    		 1 C19 H19 N3 O4 InChI=1S/C19H19N3O4/c1-22
    (2)18(24)11-26-19-13(10-2
    3)7-12(8-17(19)25-3)14-5-
    4-6-16-15(14)9-20-21-16/h
    4-10H,11H2,1-3H3,(H,20,21
    );
    LDHIKLLVVUEYPE-UHFFFAOYSA-N    		 COc1cc(cc(C=O)c1OCC(=O)N(C)C)c2cccc3[nH]
    ncc23; CN(C)C(=O)COc1c(cc(cc1OC)c2cccc3c
    2cn[nH]3)C=O    		 2-[4-(1~{H}-indazol-4-yl)-2-methanoyl-6-methoxy-phenoxy]-~{N},~{N}-dimethyl-ethanamide
    42875
    YCX    		 2 C15 H27 N3 O16 P2 InChI=1S/C15H27N3O16P2/c1
    6-9-1-2-18(15(26)17-9)14-
    13(25)12(24)8(33-14)5-32-
    36(29,30)34-35(27,28)31-4
    -7(21)11(23)10(22)6(20)3-
    19/h1-2,6-8,10-14,19-25H,
    3-5H2,(H,27,28)(H,29,30)(
    H2,16,17,26)/t6-,7+,8+,10
    +,11+,12+,13+,14+/m0/s1;
    WSJYSDVJOUCAAL-WZWGQWAVSA-N    		 OCC(O)C(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC
    1OC(N2C=CC(N)=NC2=O)C(O)C1O; C1=CN(C(=O)
    N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC(
    C(C(C(CO)O)O)O)O)O)O; C1=CN(C(=O)N=C1N)[
    C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP
    (=O)(O)OC[C@H]([C@H]([C@@H]([C@H](CO)O)O
    )O)O)O)O; NC1=NC(=O)N(C=C1)[CH]2O[CH](CO
    [P](O)(=O)O[P](O)(=O)OC[CH](O)[CH](O)[CH
    ](O)[CH](O)CO)[CH](O)[CH]2O; NC1=NC(=O)N
    (C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(
    =O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)
    CO)[C@@H](O)[C@H]2O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{S})-2,3,4,5,6-pentakis(oxidanyl)hexyl] hydrogen phosphate
    42876
    YCY
    CHEMBL182454
    ZINC000000361736    		 4 C13 H13 N O3 S InChI=1S/C13H13NO3S/c1-17
    -12-7-9-13(10-8-12)18(15,
    16)14-11-5-3-2-4-6-11/h2-
    10,14H,1H3;
    GXQBXHZUPPDPLY-UHFFFAOYSA-N    		 COc1ccc(cc1)S(=O)(=O)Nc2ccccc2; COc1ccc(
    cc1)[S](=O)(=O)Nc2ccccc2    		 4-methoxy-~{N}-phenyl-benzenesulfonamide
    42877
    YD1
    CHEMBL5082224
    ZINC000095374297    		 2 C15 H14 Cl2 N4 O3 InChI=1S/C15H14Cl2N4O3/c1
    6-10-2-1-9(7-11(10)17)20-
    3-5-21(6-4-20)14(23)12-8-
    13(22)19-15(24)18-12/h1-2
    ,7-8H,3-6H2,(H2,18,19,22,
    24);
    XREZIAMDGRLMGZ-UHFFFAOYSA-N    		 c1cc(c(cc1N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)
    N3)Cl)Cl; Clc1ccc(cc1Cl)N2CCN(CC2)C(=O)C
    3=CC(=O)NC(=O)N3    		 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione
    42878
    YD3
    CHEMBL3590405
    ZINC000263620682    		 1 C27 H34 N4 O4 S InChI=1S/C27H34N4O4S/c1-1
    7-11-20(14-29-13-17)21-3-
    4-24(26-22(21)12-18(2)27(
    32)31-26)30-23-5-8-28-15-
    25(23)35-16-19-6-9-36(33,
    34)10-7-19/h3-4,11-14,19,
    23,25,28,30H,5-10,15-16H2
    ,1-2H3,(H,31,32)/t23-,25-
    /m1/s1;
    KXXIBIBXJMYWNL-ILBGXUMGSA-N    		 Cc1cc(cnc1)c2ccc(c3c2C=C(C(=O)N3)C)N[C@@
    H]4CCNC[C@H]4OCC5CCS(=O)(=O)CC5; Cc1cncc
    (c1)c2ccc(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O
    )(=O)CC4)c5NC(=O)C(=Cc25)C; Cc1cc(cnc1)c
    2ccc(c3c2C=C(C(=O)N3)C)NC4CCNCC4OCC5CCS(
    =O)(=O)CC5; Cc1cncc(c1)c2ccc(N[CH]3CCNC[
    CH]3OCC4CC[S](=O)(=O)CC4)c5NC(=O)C(=Cc25
    )C    		 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one
    42879
    YD4
    CHEMBL3590383
    ZINC000473096543    		 1 C26 H33 N5 O4 S InChI=1S/C26H33N5O4S/c1-1
    6-9-19(12-28-11-16)21-13-
    29-25(24-20(21)10-17(2)26
    (32)31-24)30-22-3-6-27-14
    -23(22)35-15-18-4-7-36(33
    ,34)8-5-18/h9-13,18,22-23
    ,27H,3-8,14-15H2,1-2H3,(H
    ,29,30)(H,31,32)/t22-,23-
    /m1/s1;
    ZIRMKCLZUOCUSC-DHIUTWEWSA-N    		 Cc1cncc(c1)c2cnc(N[CH]3CCNC[CH]3OCC4CC[S
    ](=O)(=O)CC4)c5NC(=O)C(=Cc25)C; Cc1cc(cn
    c1)c2cnc(c3c2C=C(C(=O)N3)C)NC4CCNCC4OCC5
    CCS(=O)(=O)CC5; Cc1cc(cnc1)c2cnc(c3c2C=C
    (C(=O)N3)C)N[C@@H]4CCNC[C@H]4OCC5CCS(=O)
    (=O)CC5; O=C1Nc3c(C=C1C)c(c2cc(cnc2)C)cn
    c3NC5C(OCC4CCS(=O)(=O)CC4)CNCC5; Cc1cncc
    (c1)c2cnc(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O
    )(=O)CC4)c5NC(=O)C(=Cc25)C    		 4-({[(3R,4R)-4-{[3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl]amino}piperidin-3-yl]oxy}methyl)-1lambda~6~-thiane-1,1-dione
    42880
    YD7
    CHEMBL5090290    		 1 C26 H33 N7 O2 InChI=1S/C26H33N7O2/c1-17
    (2)35-21-15-33(16-21)26(3
    4)31-24-7-5-4-6-18-12-19(
    8-9-22(18)24)23-10-11-27-
    25(30-23)29-20-13-28-32(3
    )14-20/h8-14,17,21,24H,4-
    7,15-16H2,1-3H3,(H,31,34)
    (H,27,29,30)/t24-/m1/s1;
    HYNHKNQQFCVJGQ-XMMPIXPASA-N    		 CC(C)OC1CN(C1)C(=O)NC2CCCCc3c2ccc(c3)c4c
    cnc(n4)Nc5cnn(c5)C; CC(C)OC1CN(C1)C(=O)N
    [CH]2CCCCc3cc(ccc23)c4ccnc(Nc5cnn(C)c5)n
    4; CC(C)OC1CN(C1)C(=O)N[C@@H]2CCCCc3cc(c
    cc23)c4ccnc(Nc5cnn(C)c5)n4; CC(C)OC1CN(C
    1)C(=O)N[C@@H]2CCCCc3c2ccc(c3)c4ccnc(n4)
    Nc5cnn(c5)C    		 ~{N}-[(5~{R})-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]-3-propan-2-yloxy-azetidine-1-carboxamide
    42881
    YD8
    CHEMBL5184556    		 1 C20 H25 N5 O InChI=1S/C20H25N5O/c1-12-
    18(14(3)26)13(2)21-19(12)
    20-22-16-6-5-15(11-17(16)
    23-20)25-9-7-24(4)8-10-25
    /h5-6,11,21H,7-10H2,1-4H3
    ,(H,22,23);
    AESBJGGTJKBCMI-UHFFFAOYSA-N    		 Cc1c(c([nH]c1c2[nH]c3ccc(cc3n2)N4CCN(CC4
    )C)C)C(=O)C; CN1CCN(CC1)c2ccc3[nH]c(nc3c
    2)c4[nH]c(C)c(C(C)=O)c4C    		 1-[2,4-dimethyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
    42882
    YD9    		 2 C20 H16 F2 N6 O3 InChI=1S/C20H16F2N6O3/c1-
    3-6-27-11(2)19(30)28(10-1
    3-4-5-24-31-13)16-9-23-20
    (26-18(16)27)25-12-7-14(2
    1)17(29)15(22)8-12/h1,4-5
    ,7-9,11,29H,6,10H2,2H3,(H
    ,23,25,26)/t11-/m0/s1;
    DFEBWFCZSQPYKA-NSHDSACASA-N    		 C[C@@H]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)n
    cc2N(Cc4oncc4)C1=O; CC1C(=O)N(c2cnc(nc2N
    1CC#C)Nc3cc(c(c(c3)F)O)F)Cc4ccno4; C[C@H
    ]1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)
    O)F)Cc4ccno4; C[CH]1N(CC#C)c2nc(Nc3cc(F)
    c(O)c(F)c3)ncc2N(Cc4oncc4)C1=O; Fc1cc(cc
    (F)c1O)Nc1ncc2N(Cc3ccno3)C(=O)C(C)N(CC#C
    )c2n1    		 (7S)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-[(1,2-oxazol-5-yl)methyl]-8-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
    42883
    YDA
    CHEMBL5083772    		 1 C28 H34 N10 O2 InChI=1S/C28H34N10O2/c1-2
    8(2,3)38-15-25(34-35-38)2
    6(39)32-24-8-10-37(21-16-
    40-17-21)13-19-11-18(5-6-
    22(19)24)23-7-9-29-27(33-
    23)31-20-12-30-36(4)14-20
    /h5-7,9,11-12,14-15,21,24
    H,8,10,13,16-17H2,1-4H3,(
    H,32,39)(H,29,31,33)/t24-
    /m1/s1;
    JSAQBOQCZJHWMA-XMMPIXPASA-N    		 Cn1cc(Nc2nccc(n2)c3ccc4[CH](CCN(Cc4c3)C5
    COC5)NC(=O)c6cn(nn6)C(C)(C)C)cn1; Cn1cc(
    Nc2nccc(n2)c3ccc4[C@@H](CCN(Cc4c3)C5COC5
    )NC(=O)c6cn(nn6)C(C)(C)C)cn1; CC(C)(C)n1
    cc(nn1)C(=O)N[C@@H]2CCN(Cc3c2ccc(c3)c4cc
    nc(n4)Nc5cnn(c5)C)C6COC6; CC(C)(C)n1cc(n
    n1)C(=O)NC2CCN(Cc3c2ccc(c3)c4ccnc(n4)Nc5
    cnn(c5)C)C6COC6    		 1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide
    42884
    YDB    		 13 C9 H12 B N7 O5 S2 InChI=1S/C9H12BN7O5S2/c11
    -8-14-15-9(24-8)23-3-6(18
    )12-5(10(21)22)2-17-1-4(7
    (19)20)13-16-17/h1,5,21-2
    2H,2-3H2,(H2,11,14)(H,12,
    18)(H,19,20)/t5-/m0/s1;
    JADCONPWNUDUNV-YFKPBYRVSA-N    		 Nc1sc(SCC(=O)N[C@@H](Cn2cc(nn2)C(O)=O)B(
    O)O)nn1; B(C(Cn1cc(nn1)C(=O)O)NC(=O)CSc2
    nnc(s2)N)(O)O; B([C@H](Cn1cc(nn1)C(=O)O)
    NC(=O)CSc2nnc(s2)N)(O)O; O=C(CSc1nnc(N)s
    1)NC(Cn1cc(nn1)C(=O)O)B(O)O; Nc1sc(SCC(=
    O)N[CH](Cn2cc(nn2)C(O)=O)B(O)O)nn1    		 1-[(2R)-2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-boronoethyl]-1H-1,2,3-triazole-4-carboxylic acid
    42885
    YDD    		 1 C29 H51 N5 O14 P2 InChI=1S/C29H51N5O14P2/c1
    -2-3-4-5-6-7-8-9-10-11-12
    -13-14-43-29-25(38)23(36)
    20(47-29)16-45-50(41,42)4
    8-49(39,40)44-15-19-22(35
    )24(37)28(46-19)34-18-33-
    21-26(30)31-17-32-27(21)3
    4/h17-20,22-25,28-29,35-3
    8H,2-16H2,1H3,(H,39,40)(H
    ,41,42)(H2,30,31,32)/t19-
    ,20-,22-,23-,24-,25-,28-,
    29+/m1/s1;
    XDVQERDQBQWVRC-UHUMEYFMSA-N    		 CCCCCCCCCCCCCCO[C@@H]1[C@@H]([C@@H]([C@H
    ](O1)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([
    C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O)O; C
    CCCCCCCCCCCCCO[C@H]1O[C@H](CO[P](O)(=O)O
    [P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2
    O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]1O; CCC
    CCCCCCCCCCCOC1C(C(C(O1)COP(=O)(O)OP(=O)(
    O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O)O; C
    CCCCCCCCCCCCCO[CH]1O[CH](CO[P](O)(=O)O[P
    ](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc
    4c(N)ncnc34)[CH](O)[CH]1O    		 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5S)-3,4-bis(oxidanyl)-5-tetradecoxy-oxolan-2-yl]methyl hydrogen phosphate
    42886
    YDG
    ZINC000041367139    		 1 C7 H11 N3 O InChI=1S/C7H11N3O/c1-9(2)
    7(11)6-10-5-3-4-8-10/h3-5
    H,6H2,1-2H3;
    HTIDWWCOZGRQRN-UHFFFAOYSA-N    		 CN(C)C(=O)Cn1cccn1; O=C(Cn1cccn1)N(C)C N,N-dimethyl-2-(1H-pyrazol-1-yl)acetamide
    42887
    YDI
    CHEMBL452021
    ZINC000034021557    		 1 C16 H20 N4 O3 S InChI=1S/C16H20N4O3S/c1-2
    0(2)7-8-23-11-5-3-10(4-6-
    11)13-9-12(14(17)21)15(24
    -13)19-16(18)22/h3-6,9H,7
    -8H2,1-2H3,(H2,17,21)(H3,
    18,19,22);
    RFSVVCBVIFWEMZ-UHFFFAOYSA-N    		 CN(C)CCOc1ccc(cc1)c2cc(c(s2)NC(=O)N)C(=O
    )N; O=C(Nc1sc(cc1C(=O)N)c2ccc(OCCN(C)C)c
    c2)N; CN(C)CCOc1ccc(cc1)c2sc(NC(N)=O)c(c
    2)C(N)=O    		 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE
    42888
    YDJ
    CHEMBL2041933
    DB12242
    ZINC000033359230    		 7 C17 H19 F N4 O2 S InChI=1S/C17H19FN4O2S/c18
    -11-4-1-3-10(7-11)14-8-13
    (22-17(19)24)15(25-14)16(
    23)21-12-5-2-6-20-9-12/h1
    ,3-4,7-8,12,20H,2,5-6,9H2
    ,(H,21,23)(H3,19,22,24)/t
    12-/m0/s1;
    IAYGCINLNONXHY-LBPRGKRZSA-N    		 c1cc(cc(c1)F)c2cc(c(s2)C(=O)N[C@H]3CCCNC
    3)NC(=O)N; c1cc(cc(c1)F)c2cc(c(s2)C(=O)N
    C3CCCNC3)NC(=O)N; NC(=O)Nc1cc(sc1C(=O)N[
    CH]2CCCNC2)c3cccc(F)c3; NC(=O)Nc1cc(sc1C
    (=O)N[C@H]2CCCNC2)c3cccc(F)c3; O=C(c1sc(
    cc1NC(=O)N)c2cccc(F)c2)NC3CCCNC3    		 5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide
    42889
    YDK
    CHEMBL487273
    ZINC000045498140    		 1 C17 H20 N4 O2 S InChI=1S/C17H20N4O2S/c18-
    17(23)21-16-13(15(22)20-1
    2-7-4-8-19-10-12)9-14(24-
    16)11-5-2-1-3-6-11/h1-3,5
    -6,9,12,19H,4,7-8,10H2,(H
    ,20,22)(H3,18,21,23)/t12-
    /m0/s1;
    UXZRCIBKIDILEF-LBPRGKRZSA-N    		 O=C(Nc2sc(cc2C(=O)NC1CCCNC1)c3ccccc3)N;
    NC(=O)Nc1sc(cc1C(=O)N[CH]2CCCNC2)c3ccccc
    3; c1ccc(cc1)c2cc(c(s2)NC(=O)N)C(=O)NC3C
    CCNC3; c1ccc(cc1)c2cc(c(s2)NC(=O)N)C(=O)
    N[C@H]3CCCNC3; NC(=O)Nc1sc(cc1C(=O)N[C@H
    ]2CCCNC2)c3ccccc3    		 2-(CARBAMOYLAMINO)-5-PHENYL-N-[(3S)-PIPERIDIN-3-YL]THIOPHENE-3-CARBOXAMIDE
    42890
    YDL    		 5 C21 H32 F3 N5 O5 InChI=1S/C21H32F3N5O5/c1-
    20(2,3)15(28-19(33)34-4)1
    8(32)29-10-12(21(22,23)24
    )8-14(29)17(31)27-13(9-25
    )7-11-5-6-26-16(11)30/h9,
    11-15,25H,5-8,10H2,1-4H3,
    (H,26,30)(H,27,31)(H,28,3
    3)/t11-,12+,13-,14-,15+/m
    0/s1;
    DTVPKRIYQXLPLE-AIEDFZFUSA-N    		 COC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O
    )N[C@@H](C[C@@H]2CCNC2=O)C=N)C(F)(F)F)C(
    C)(C)C; CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[
    C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N)C(
    F)(F)F)NC(=O)OC; COC(=O)N[CH](C(=O)N1C[C
    H](C[CH]1C(=O)N[CH](C[CH]2CCNC2=O)C=N)C(
    F)(F)F)C(C)(C)C; CC(C)(C)C(C(=O)N1CC(CC1
    C(=O)NC(CC2CCNC2=O)C=N)C(F)(F)F)NC(=O)OC
    ; FC(F)(F)C1CC(C(=O)NC(C=N)CC2CCNC2=O)N(
    C1)C(=O)C(NC(=O)OC)C(C)(C)C    		 N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide;
    Ibuzatrelvir, bound form;
    N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-4-(trifluoromethyl)-L-prolinamide, bound form
    42891
    YDM
    ZINC000000057590    		 1 C15 H17 N O InChI=1S/C15H17NO/c1-4-15
    (17)13-6-5-12-10-14(16(2)
    3)8-7-11(12)9-13/h5-10H,4
    H2,1-3H3;
    MPPQGYCZBNURDG-UHFFFAOYSA-N    		 CCC(=O)c1ccc2cc(ccc2c1)N(C)C 1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one;
    acrylodan, bound form
    42892
    YDO    		 2 C12 H19 N7 O5 S InChI=1S/C12H19N7O5S/c1-2
    -17-25(22,23)18-3-6-8(20)
    9(21)12(24-6)19-5-16-7-10
    (13)14-4-15-11(7)19/h4-6,
    8-9,12,17-18,20-21H,2-3H2
    ,1H3,(H2,13,14,15)/t6-,8-
    ,9-,12-/m1/s1;
    YOSUWZOUTJPARI-WOUKDFQISA-N    		 CCNS(=O)(=O)NCC1OC(n2cnc3c(N)ncnc32)C(O)
    C1O; CCNS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C
    @@H](O1)n2cnc3c2ncnc3N)O)O; CCN[S](=O)(=
    O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3
    c(N)ncnc23; CCNS(=O)(=O)NCC1C(C(C(O1)n2c
    nc3c2ncnc3N)O)O; CCN[S](=O)(=O)NC[CH]1O[
    CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23    		 5'-deoxy-5'-(ethylsulfamamido)adenosine
    42893
    YDP
    ZINC000058639096    		 3 C28 H37 N5 O6 S2 InChI=1S/C28H37N5O6S2/c1-
    19(2)13-15-32(40(36,37)23
    -9-5-21(6-10-23)27(29)34)
    25-17-31-18-26(25)33(16-1
    4-20(3)4)41(38,39)24-11-7
    -22(8-12-24)28(30)35/h5-1
    4,25-26,31H,15-18H2,1-4H3
    ,(H2,29,34)(H2,30,35)/t25
    -,26-/m0/s1;
    SNNQNFFJBMXSFD-UIOOFZCWSA-N    		 O=S(=O)(N(C2C(N(C\C=C(/C)C)S(=O)(=O)c1cc
    c(C(=O)N)cc1)CNC2)C\C=C(/C)C)c3ccc(C(=O)
    N)cc3; CC(C)=CCN([CH]1CNC[CH]1N(CC=C(C)C
    )[S](=O)(=O)c2ccc(cc2)C(N)=O)[S](=O)(=O)
    c3ccc(cc3)C(N)=O; CC(=CCN(C1CNCC1N(CC=C(
    C)C)S(=O)(=O)c2ccc(cc2)C(=O)N)S(=O)(=O)c
    3ccc(cc3)C(=O)N)C; CC(=CCN([C@H]1CNC[C@@
    H]1N(CC=C(C)C)S(=O)(=O)c2ccc(cc2)C(=O)N)
    S(=O)(=O)c3ccc(cc3)C(=O)N)C; CC(C)=CCN([
    C@H]1CNC[C@@H]1N(CC=C(C)C)[S](=O)(=O)c2c
    cc(cc2)C(N)=O)[S](=O)(=O)c3ccc(cc3)C(N)=
    O    		 (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine
    42894
    YDQ
    ZINC000002565842    		 1 C14 H14 Br N O InChI=1S/C14H14BrNO/c1-16
    (2)13-6-5-10-7-12(14(17)9
    -15)4-3-11(10)8-13/h3-8H,
    9H2,1-2H3;
    ZEIHZWQYRTVVMA-UHFFFAOYSA-N    		 CN(C)c1ccc2cc(ccc2c1)C(=O)CBr; BrCC(=O)c
    1ccc2cc(ccc2c1)N(C)C    		 2-bromo-1-[6-(dimethylamino)naphthalen-2-yl]ethan-1-one;
    BADAN
    42895
    YDR    		 0 C12 H22 O10 S InChI=1S/C12H22O10S/c13-1
    -3-5(14)8(17)10(19)12(22-
    3)23-2-4-6(15)7(16)9(18)1
    1(20)21-4/h3-20H,1-2H2/t3
    -,4-,5-,6-,7+,8+,9+,10+,1
    1+,12-/m1/s1;
    KLUQTOWGMHJQAC-LBGGPIGOSA-N    		 S(CC1OC(O)C(O)C(O)C1O)C2OC(C(O)C(O)C2O)C
    O; C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1
    )SC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O
    )O)O)O)O)O)O)O; OC[C@H]1O[C@H](SC[C@H]2O
    [C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H
    ](O)[C@@H](O)[C@@H]1O; C(C1C(C(C(C(O1)SC
    C2C(C(C(C(O2)O)O)O)O)O)O)O)O; OC[CH]1O[C
    H](SC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O)[
    CH](O)[CH](O)[CH]1O    		 6-S-alpha-D-mannopyranosyl-6-thio-alpha-D-mannopyranose
    42896
    YDU
    ZINC000048699782    		 2 C10 H15 N3 O2 InChI=1S/C10H15N3O2/c1-7-
    11-10(15-13-7)12-9(14)6-8
    -4-2-3-5-8/h8H,2-6H2,1H3,
    (H,11,12,13,14);
    BXPGKHXJBBUYFC-UHFFFAOYSA-N    		 Cc1nc(on1)NC(=O)CC2CCCC2; Cc1noc(NC(=O)C
    C2CCCC2)n1; O=C(Nc1nc(C)no1)CC1CCCC1    		 2-cyclopentyl-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
    42897
    YDX
    ZINC000032843422    		 1 C9 H11 N5 O InChI=1S/C9H11N5O/c1-13-6
    -3-8(12-13)11-9(15)7-14-5
    -2-4-10-14/h2-6H,7H2,1H3,
    (H,11,12,15);
    DEBBFOBAIIGVSG-UHFFFAOYSA-N    		 Cn1ccc(NC(=O)Cn2cccn2)n1; Cn1ccc(n1)NC(=
    O)Cn2cccn2; O=C(Nc1ccn(C)n1)Cn1cccn1    		 N-(1-methyl-1H-pyrazol-3-yl)-2-(1H-pyrazol-1-yl)acetamide
    42898
    YDY
    CHEMBL4760466    		 1 C26 H26 F8 N2 O6 S2 InChI=1S/C26H26F8N2O6S2/c
    1-22(38,13-43(2,39)40)21(
    37)36-19-11-12-23(44(41,4
    2)15-5-3-14(27)4-6-15)16(
    19)7-9-18-17(23)8-10-20(3
    5-18)24(28,25(29,30)31)26
    (32,33)34/h3-6,8,10,16,19
    ,38H,7,9,11-13H2,1-2H3,(H
    ,36,37)/t16-,19+,22+,23-/
    m0/s1;
    ABWRUZQNZVGUGR-SYMSJMEQSA-N    		 C[C](O)(C[S](C)(=O)=O)C(=O)N[CH]1CC[C]2(
    [CH]1CCc3nc(ccc23)C(F)(C(F)(F)F)C(F)(F)F
    )[S](=O)(=O)c4ccc(F)cc4; CC(CS(=O)(=O)C)
    (C(=O)NC1CCC2(C1CCc3c2ccc(n3)C(C(F)(F)F)
    (C(F)(F)F)F)S(=O)(=O)c4ccc(cc4)F)O; C[C@
    @](CS(=O)(=O)C)(C(=O)N[C@@H]1CC[C@@]2([C
    @H]1CCc3c2ccc(n3)C(C(F)(F)F)(C(F)(F)F)F)
    S(=O)(=O)c4ccc(cc4)F)O; C[C@@](O)(C[S](C
    )(=O)=O)C(=O)N[C@@H]1CC[C@@]2([C@H]1CCc3
    nc(ccc23)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(
    =O)c4ccc(F)cc4; c1(C(C(F)(F)F)(F)C(F)(F)
    F)nc2c(cc1)C3(C(CC2)C(CC3)NC(=O)C(C)(CS(
    C)(=O)=O)O)S(c4ccc(F)cc4)(=O)=O    		 (2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide
    42899
    YDZ    		 4 C22 H32 N10 O16 P3 S InChI=1S/C22H31N10O16P3S/
    c1-30-7-32(18-11(30)19(36
    )29-22(24)28-18)21-15(42-
    2)13(34)9(46-21)4-44-50(3
    9,40)48-51(41,52)47-49(37
    ,38)43-3-8-12(33)14(35)20
    (45-8)31-6-27-10-16(23)25
    -5-26-17(10)31/h5-9,12-15
    ,20-21,33-35H,3-4H2,1-2H3
    ,(H7-,23,24,25,26,28,29,3
    6,37,38,39,40,41,52)/p+1/
    t8-,9-,12-,13-,14-,15-,20
    -,21-,51+/m1/s1;
    LVAVASOWNAXXPY-KVLYALRXSA-O    		 C[n+]1cn(c2c1c(nc(n2)N)O)[C@H]3[C@@H]([C
    @@H]([C@H](O3)COP(=O)(O)O[P@](=O)(OP(=O)
    (O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6
    c5ncnc6N)O)O)S)O)OC; CO[C@@H]1[C@H](O)[C
    @@H](CO[P](O)(=O)O[P@](S)(=O)O[P](O)(=O)
    OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(
    N)ncnc34)O[C@H]1n5c[n+](C)c6c(O)nc(N)nc5
    6; C[n+]1cn(c2c1c(nc(n2)N)O)C3C(C(C(O3)C
    OP(=O)(O)OP(=O)(OP(=O)(O)OCC4C(C(C(O4)n5
    cnc6c5ncnc6N)O)O)S)O)OC; CO[CH]1[CH](O)[
    CH](CO[P](O)(=O)O[P](S)(=O)O[P](O)(=O)OC
    [CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc3
    4)O[CH]1n5c[n+](C)c6c(O)nc(N)nc56    		 [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanyl-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate
    42900
    YE1
    ZINC000196255742    		 42 C29 H43 N8 O19 P3 InChI=1S/C29H43N8O19P3/c1
    -29(2,24(43)27(44)33-4-3-
    19(40)31-5-6-32-20(41)9-1
    5-7-16(38)10-17(39)8-15)1
    2-53-59(50,51)56-58(48,49
    )52-11-18-23(55-57(45,46)
    47)22(42)28(54-18)37-14-3
    6-21-25(30)34-13-35-26(21
    )37/h7-8,10,13-14,18,22-2
    4,28,38-39,42-43H,3-6,9,1
    1-12H2,1-2H3,(H,31,40)(H,
    32,41)(H,33,44)(H,48,49)(
    H,50,51)(H2,30,34,35)(H2,
    45,46,47)/t18-,22-,23-,24
    +,28-/m1/s1;
    MSJGSRHUBFYIJV-CECATXLMSA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH
    ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[CH](O)C(=O)NCCC(=O)NCCNC(=O)Cc4cc(O
    )cc(O)c4; O=C(NCCNC(=O)CCNC(=O)C(O)C(C)(
    C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc
    12)N)C(O)C3OP(=O)(O)O)Cc4cc(O)cc(O)c4; C
    C(C)(CO[P@](=O)(O)O[P@](=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)NCCNC(=O)Cc4
    cc(cc(c4)O)O)O; CC(C)(CO[P@@](O)(=O)O[P@
    @](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O
    [P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(
    =O)NCCC(=O)NCCNC(=O)Cc4cc(O)cc(O)c4; CC(
    C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc
    3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NC
    CNC(=O)Cc4cc(cc(c4)O)O)O
    42901
    YE2    		 12 C29 H42 N7 O19 P3 S InChI=1S/C29H42N7O19P3S/c
    1-29(2,24(42)27(43)32-4-3
    -19(39)31-5-6-59-20(40)9-
    15-7-16(37)10-17(38)8-15)
    12-52-58(49,50)55-57(47,4
    8)51-11-18-23(54-56(44,45
    )46)22(41)28(53-18)36-14-
    35-21-25(30)33-13-34-26(2
    1)36/h7-10,13-14,18,22-24
    ,28,37-38,40-42H,3-6,11-1
    2H2,1-2H3,(H,31,39)(H,32,
    43)(H,47,48)(H,49,50)(H2,
    30,33,34)(H2,44,45,46)/b2
    0-9+/t18-,22-,23-,24+,28-
    /m1/s1;
    LMMCTIXJVGWLEK-NUSWKBOXSA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C
    @H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(
    N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS\C(O)
    =C\c4cc(O)cc(O)c4; CC(C)(COP(=O)(O)OP(=O
    )(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc
    3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=
    O)NCCS/C(=C/c4cc(cc(c4)O)O)/O)O; CC(C)(C
    O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](
    O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH
    ](O)C(=O)NCCC(=O)NCCSC(O)=Cc4cc(O)cc(O)c
    4; CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1
    )n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC
    (=O)NCCSC(=Cc4cc(cc(c4)O)O)O)O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[3-[2-[(~{E})-2-[3,5-bis(oxidanyl)phenyl]-1-oxidanyl-ethenyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
    42902
    YE3    		 2 C18 H15 F N2 O5 S InChI=1S/C18H15FN2O5S/c19
    -27(25,26)9-8-20-15-7-2-1
    -4-11(15)12-5-3-6-13-16(1
    2)21-10-14(17(13)22)18(23
    )24/h1-7,10,20H,8-9H2,(H,
    21,22)(H,23,24);
    GBGLBZXZHJILEF-UHFFFAOYSA-N    		 FS(=O)(=O)CCNc1ccccc1c1cccc2c1NC=C(C2=O)
    C(=O)O; c1ccc(c(c1)c2cccc3c2NC=C(C3=O)C(
    =O)O)NCCS(=O)(=O)F; OC(=O)C1=CNc2c(cccc2
    c3ccccc3NCC[S](F)(=O)=O)C1=O    		 (8M)-8-(2-{[2-(fluorosulfonyl)ethyl]amino}phenyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
    42903
    YE4
    CHEMBL194433
    ZINC000028526188    		 2 C23 H24 Cl N3 O3 InChI=1S/C23H24ClN3O3/c1-
    26-15-20(23(29)25-13-16-2
    -5-18(24)6-3-16)22(28)19-
    12-17(4-7-21(19)26)14-27-
    8-10-30-11-9-27/h2-7,12,1
    5H,8-11,13-14H2,1H3,(H,25
    ,29);
    SXLQSQMKOYVAAW-UHFFFAOYSA-N    		 c4(ccc(CNC(C1=CN(C)c2ccc(cc2C1=O)CN3CCOC
    C3)=O)cc4)Cl; CN1C=C(C(=O)c2c1ccc(c2)CN3
    CCOCC3)C(=O)NCc4ccc(cc4)Cl; CN1C=C(C(=O)
    NCc2ccc(Cl)cc2)C(=O)c3cc(CN4CCOCC4)ccc13    		 N-(4-chlorobenzyl)-1-methyl-6-(morpholinomethyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
    42904
    YE5
    CHEMBL4206032    		 2 C17 H16 N4 O2 InChI=1S/C17H16N4O2/c1-3-
    23-16-8-7-12(11(2)22)10-1
    5(16)13-5-4-6-14(9-13)17-
    18-20-21-19-17/h4-10H,3H2
    ,1-2H3,(H,18,19,20,21);
    XRDCFDYQIVETFM-UHFFFAOYSA-N    		 CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(C)=O;
    CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(=O)C    		 1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone
    42905
    YE6
    CHEMBL200849
    DB08757
    ZINC000004387691    		 2 C11 H9 Cl N2 O2 InChI=1S/C11H9ClN2O2/c12-
    8-4-2-1-3-7(8)9-5-6-10(16
    -9)11(15)14-13/h1-6H,13H2
    ,(H,14,15);
    XQMRHWSGTVEDFG-UHFFFAOYSA-N    		 O=C(c2oc(c1c(Cl)cccc1)cc2)NN; NNC(=O)c1o
    c(cc1)c2ccccc2Cl; c1ccc(c(c1)c2ccc(o2)C(
    =O)NN)Cl    		 5-(2-chlorophenyl)furan-2-carbohydrazide
    42906
    YE7
    CHEMBL238659
    DB08758
    ZINC000000434357    		 1 C12 H10 N4 O InChI=1S/C12H10N4O/c13-15
    -12(17)10-7-16-6-5-8-3-1-
    2-4-9(8)11(16)14-10/h1-7H
    ,13H2,(H,15,17);
    WSNWYZBDIKCPIG-UHFFFAOYSA-N    		 O=C(c1nc2c3c(ccn2c1)cccc3)NN; c1ccc2c(c1
    )ccn3c2nc(c3)C(=O)NN; NNC(=O)c1cn2ccc3cc
    ccc3c2n1    		 IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE
    42907
    YEB
    ZINC000001718240    		 1 C6 H14 N2 O3 S InChI=1S/C6H14N2O3S/c1-7(
    2)12(9,10)8-3-5-11-6-4-8/
    h3-6H2,1-2H3;
    OPFOHHASSCNHHQ-UHFFFAOYSA-N    		 O=S(=O)(N1CCOCC1)N(C)C; CN(C)[S](=O)(=O)
    N1CCOCC1; CN(C)S(=O)(=O)N1CCOCC1    		 N,N-dimethylmorpholine-4-sulfonamide
    42908
    YED    		 3 C34 H51 N5 O7 InChI=1S/C34H51N5O7/c1-5-
    22(3)29-33(43)38-19-13-11
    -17-28(38)32(42)35-25(15-
    8-7-12-18-34(44,45)6-2)30
    (40)36-26(31(41)37-29)20-
    23-21-39(46-4)27-16-10-9-
    14-24(23)27/h9-10,14,16,2
    1-22,25-26,28-29,44-45H,5
    -8,11-13,15,17-20H2,1-4H3
    ,(H,35,42)(H,36,40)(H,37,
    41)/t22-,25-,26-,28+,29-/
    m0/s1;
    YTTBRMMMZWYPGH-WLUNDFKZSA-N    		 CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=
    O)N1)Cc3cn(c4c3cccc4)OC)CCCCCC(CC)(O)O;
    CC[CH](C)[CH]1NC(=O)[CH](Cc2cn(OC)c3cccc
    c23)NC(=O)[CH](CCCCCC(O)(O)CC)NC(=O)[CH]
    4CCCCN4C1=O; CC[C@H](C)[C@@H]1NC(=O)[C@H
    ](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(
    O)(O)CC)NC(=O)[C@H]4CCCCN4C1=O; CC[C@H](
    C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(
    =O)N[C@H](C(=O)N1)Cc3cn(c4c3cccc4)OC)CCC
    CCC(CC)(O)O; O=C1C(NC(C(NC(C2N(C(C(N1)C(
    C)CC)=O)CCCC2)=O)CCCCCC(CC)(O)O)=O)Cc3c4
    c(n(c3)OC)cccc4    		 (3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone
    42909
    YEE    		 4 C27 H31 F N4 O2 InChI=1S/C27H31FN4O2/c1-1
    7(2)31-9-11-32(12-10-31)2
    1-7-5-19(6-8-21)22-15-30-
    16-23(18(22)3)20-13-24(28
    )26(27(29)33)25(14-20)34-
    4/h5-8,13-17H,9-12H2,1-4H
    3,(H2,29,33);
    RIWTUJFFSTVYPW-UHFFFAOYSA-N    		 Cc1c(cncc1c2cc(c(c(c2)F)C(=O)N)OC)c3ccc(
    cc3)N4CCN(CC4)C(C)C; COc1cc(cc(F)c1C(N)=
    O)c2cncc(c2C)c3ccc(cc3)N4CCN(CC4)C(C)C    		 2-fluoranyl-6-methoxy-4-[4-methyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-3-yl]benzamide
    42910
    YEF
    ZINC000000608899    		 2 C13 H16 O4 InChI=1S/C13H16O4/c1-16-1
    1-4-2-10(3-5-11)13(12(14)
    15)6-8-17-9-7-13/h2-5H,6-
    9H2,1H3,(H,14,15);
    HUAOQQIUUYXNFN-UHFFFAOYSA-N    		 COc1ccc(cc1)C2(CCOCC2)C(=O)O; OC(=O)C1(C
    COCC1)c1ccc(OC)cc1; COc1ccc(cc1)C2(CCOCC
    2)C(O)=O    		 4-(4-methoxyphenyl)oxane-4-carboxylic acid
    42911
    YEG
    CHEMBL288998
    ZINC000000901228    		 2 C5 H10 O InChI=1S/C5H10O/c6-5-3-1-
    2-4-5/h5-6H,1-4H2;
    XCIXKGXIYUWCLL-UHFFFAOYSA-N    		 C1CCC(C1)O; OC1CCCC1 cyclopentanol
    42912
    YEJ
    CHEMBL3590396
    ZINC000263620556    		 1 C20 H28 N4 O4 S InChI=1S/C20H28N4O4S/c1-1
    3-10-15-2-7-22-19(18(15)2
    4-20(13)25)23-16-3-6-21-1
    1-17(16)28-12-14-4-8-29(2
    6,27)9-5-14/h2,7,10,14,16
    -17,21H,3-6,8-9,11-12H2,1
    H3,(H,22,23)(H,24,25)/t16
    -,17-/m1/s1;
    IMRGYBMGTASFSC-IAGOWNOFSA-N    		 CC1=Cc2ccnc(c2NC1=O)NC3CCNCC3OCC4CCS(=O)
    (=O)CC4; CC1=Cc2ccnc(c2NC1=O)N[C@@H]3CCN
    C[C@H]3OCC4CCS(=O)(=O)CC4; CC1=Cc2ccnc(N
    [CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)c2NC1
    =O; CC1=Cc2ccnc(N[C@@H]3CCNC[C@H]3OCC4CC
    [S](=O)(=O)CC4)c2NC1=O    		 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1H-1,7-naphthyridin-2-one
    42913
    YEK    		 3 C8 H15 N O4 S InChI=1S/C8H15NO4S/c1-8(7
    (10)13-2)5-4-6-9(8)14(3,1
    1)12/h4-6H2,1-3H3/t8-/m1/
    s1;
    APDJGJFQSBOQHM-MRVPVSSYSA-N    		 COC(=O)[C@@]1(C)CCCN1[S](C)(=O)=O; CC1(C
    CCN1S(=O)(=O)C)C(=O)OC; C[C@@]1(CCCN1S(=
    O)(=O)C)C(=O)OC; COC(=O)[C]1(C)CCCN1[S](
    C)(=O)=O; O=S(C)(=O)N1CCCC1(C)C(=O)OC    		 methyl 1-(methanesulfonyl)-2-methyl-D-prolinate
    42914
    YEM
    CHEMBL4851511    		 3 C23 H29 N5 O2 InChI=1S/C23H29N5O2/c1-4-
    5-9-19(26-22(29)16-13-28(
    2)14-16)21-24-12-20(25-21
    )17-11-15-8-6-7-10-18(15)
    27-23(17)30-3/h6-8,10-12,
    16,19H,4-5,9,13-14H2,1-3H
    3,(H,24,25)(H,26,29)/t19-
    /m0/s1;
    AGQQCTCTRABOKI-IBGZPJMESA-N    		 O=C(C1CN(C)C1)NC(CCCC)c2nc(cn2)c3c(nc4c(
    c3)cccc4)OC; CCCC[CH](NC(=O)C1CN(C)C1)c2
    [nH]c(cn2)c3cc4ccccc4nc3OC; CCCCC(c1[nH]
    c(cn1)c2cc3ccccc3nc2OC)NC(=O)C4CN(C4)C;
    CCCC[C@H](NC(=O)C1CN(C)C1)c2[nH]c(cn2)c3
    cc4ccccc4nc3OC; CCCC[C@@H](c1[nH]c(cn1)c
    2cc3ccccc3nc2OC)NC(=O)C4CN(C4)C    		 N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}-1-methylazetidine-3-carboxamide
    42915
    YEN
    ZINC000098209636    		 1 C21 H30 N5 O11 P InChI=1S/C21H30N5O11P/c1-
    24-17(28)9-12(8-11-2-4-13
    (5-3-11)37-38(34,35)36)20
    (32)25-14(6-7-18(29)30)21
    (33)26-15(19(23)31)10-16(
    22)27/h2-5,12,14-15H,6-10
    H2,1H3,(H2,22,27)(H2,23,3
    1)(H,24,28)(H,25,32)(H,26
    ,33)(H,29,30)(H2,34,35,36
    )/t12-,14-,15-/m0/s1;
    NPYWTYXAKSZNLF-QEJZJMRPSA-N    		 CNC(=O)C[C@H](Cc1ccc(cc1)OP(=O)(O)O)C(=O
    )N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C
    (=O)N; CNC(=O)CC(Cc1ccc(cc1)OP(=O)(O)O)C
    (=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)N;
    CNC(=O)C[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(=
    O)N[CH](CCC(O)=O)C(=O)N[CH](CC(N)=O)C(N)
    =O; CNC(=O)C[C@H](Cc1ccc(O[P](O)(O)=O)cc
    1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(
    N)=O)C(N)=O; O=C(N)C(NC(=O)C(NC(=O)C(CC(
    =O)NC)Cc1ccc(OP(=O)(O)O)cc1)CCC(=O)O)CC(
    =O)N    		 N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-alpha-glutamyl-L-aspartamide
    42916
    YEQ    		 1 C17 H21 N3 O InChI=1S/C17H21N3O/c1-13(
    17-18-9-3-10-19-17)20-11-
    2-4-15(12-20)14-5-7-16(21
    )8-6-14/h3,5-10,13,15,21H
    ,2,4,11-12H2,1H3/t13-,15+
    /m1/s1;
    JDCMEPNJYDYSCB-HIFRSBDPSA-N    		 CC(c1ncccn1)N2CCCC(C2)c3ccc(cc3)O; C[CH]
    (N1CCC[CH](C1)c2ccc(O)cc2)c3ncccn3; C[C@
    @H](N1CCC[C@@H](C1)c2ccc(O)cc2)c3ncccn3;
    C[C@H](c1ncccn1)N2CCC[C@@H](C2)c3ccc(cc
    3)O; CC(c1ncccn1)N1CCCC(C1)c1ccc(O)cc1    		 4-{(3R)-1-[(1R)-1-(pyrimidin-2-yl)ethyl]piperidin-3-yl}phenol
    42917
    YER
    ZINC000013536172    		 3 C11 H9 N3 O2 InChI=1S/C11H9N3O2/c15-10
    (16)8-3-1-4-9(7-8)14-11-1
    2-5-2-6-13-11/h1-7H,(H,15
    ,16)(H,12,13,14);
    JCCQTGJTDPBYJP-UHFFFAOYSA-N    		 OC(=O)c1cccc(Nc2ncccn2)c1; O=C(O)c1cc(cc
    c1)Nc1ncccn1; c1cc(cc(c1)Nc2ncccn2)C(=O)
    O    		 3-[(pyrimidin-2-yl)amino]benzoic acid
    42918
    YES
    CHEMBL1236897
    ZINC000058639099    		 1 C9 H20 O5 InChI=1S/C9H20O5/c10-3-1-
    8(2-4-11)9(5-12,6-13)7-14
    /h8,10-14H,1-7H2;
    SBDIPIUGTYTDCJ-UHFFFAOYSA-N    		 OCCC(CCO)C(CO)(CO)CO; C(CO)C(CCO)C(CO)(C
    O)CO; OCC(C(CCO)CCO)(CO)CO    		 3-(2-hydroxyethyl)-2,2-bis(hydroxymethyl)pentane-1,5-diol
    42919
    YET
    CHEMBL551991
    ZINC000043019712    		 2 C23 H28 N6 O3 InChI=1S/C23H28N6O3/c1-16
    -12-17-13-18(7-8-20(17)32
    -16)26-23(25-15-24)27-19-
    6-2-3-11-29(22(19)31)14-2
    1(30)28-9-4-5-10-28/h7-8,
    12-13,19H,2-6,9-11,14H2,1
    H3,(H2,25,26,27)/t19-/m0/
    s1;
    BQUXAJWDRCSKFN-IBGZPJMESA-N    		 O=C2N(CC(=O)N1CCCC1)CCCCC2NC(=N\c4cc3c(o
    c(c3)C)cc4)/NC#N; Cc1oc2ccc(cc2c1)N=C(NC
    #N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O; Cc1c
    c2cc(ccc2o1)/N=C(/NC#N)\N[C@H]3CCCCN(C3=
    O)CC(=O)N4CCCC4; Cc1cc2cc(ccc2o1)N=C(NC#
    N)NC3CCCCN(C3=O)CC(=O)N4CCCC4; Cc1oc2ccc
    (cc2c1)N=C(NC#N)N[CH]3CCCCN(CC(=O)N4CCCC
    4)C3=O    		 1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
    42920
    YEV
    CHEMBL4861270    		 3 C30 H33 N5 O3 InChI=1S/C30H33N5O3/c1-5-
    6-10-25(34-29(37)17(2)27-
    18(3)32-24-13-12-20(36)15
    -21(24)27)28-31-16-26(33-
    28)22-14-19-9-7-8-11-23(1
    9)35-30(22)38-4/h7-9,11-1
    7,25,32,36H,5-6,10H2,1-4H
    3,(H,31,33)(H,34,37)/t17-
    ,25+/m1/s1;
    CZYALTGXIQQGCT-NSYGIPOTSA-N    		 CCCC[CH](NC(=O)[CH](C)c1c(C)[nH]c2ccc(O)
    cc12)c3[nH]c(cn3)c4cc5ccccc5nc4OC; CCCC[
    C@H](NC(=O)[C@H](C)c1c(C)[nH]c2ccc(O)cc1
    2)c3[nH]c(cn3)c4cc5ccccc5nc4OC; CCCC[C@@
    H](c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)[C
    @H](C)c4c([nH]c5c4cc(cc5)O)C; CCCCC(c1[n
    H]c(cn1)c2cc3ccccc3nc2OC)NC(=O)C(C)c4c([
    nH]c5c4cc(cc5)O)C; C(NC(=O)C(C)c1c(nc2c1
    cc(O)cc2)C)(CCCC)c3nc(cn3)c4c(nc5c(c4)cc
    cc5)OC    		 (2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}propanamide
    42921
    YEX
    CHEMBL1223526
    ZINC000058582638    		 1 C15 H12 N4 O InChI=1S/C15H12N4O/c1-9-7
    -14-17-18-15(20)19(14)13-
    8-10(4-5-11(9)13)12-3-2-6
    -16-12/h2-8,16H,1H3,(H,18
    ,20);
    XHMYMTXQNURDOQ-UHFFFAOYSA-N    		 CC1=CC2=NNC(=O)N2c3c1ccc(c3)c4ccc[nH]4;
    CC1=CC2=NNC(=O)N2c3cc(ccc13)c4[nH]ccc4;
    O=C1N2c4c(C(=CC2=NN1)C)ccc(c3cccn3)c4    		 5-METHYL-8-(1H-PYRROL-2-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE
    42922
    YEY    		 1 C12 H11 N O2 InChI=1S/C12H11NO2/c1-2-1
    0(13-5-1)9-3-4-11-12(8-9)
    15-7-6-14-11/h1-5,8,13H,6
    -7H2;
    DDNMUDQYOUUNRW-UHFFFAOYSA-N    		 c1c(ccc2c1OCCO2)c3cccn3; c1cc([nH]c1)c2c
    cc3c(c2)OCCO3; C1COc2cc(ccc2O1)c3[nH]ccc
    3    		 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole
    42923
    YEZ
    ZINC000032099174    		 1 C10 H6 N2 O2 InChI=1S/C10H6N2O2/c13-10
    -9-7(5-11-12-10)6-3-1-2-4
    -8(6)14-9/h1-5H,(H,12,13);
    JPYPDSHHTRFKAI-UHFFFAOYSA-N    		 c1ccc2c(c1)c3c(o2)C(=O)NN=C3; O=C1NN=Cc2
    c1oc3ccccc23; O=C1NN=Cc2c3ccccc3oc21    		 [1]benzofuro[2,3-d]pyridazin-4(3H)-one
    42924
    YF1    		 0 C6 H9 N3 InChI=1/C6H9N3/c1-4-3-8-5
    (2)9-6(4)7/h3H,1-2H3,(H2,
    7,8,9)/f/h7H2;
    UXKNAXNFIYFMIB-IAUQMDSZCS    		 Cc1cnc(nc1N)C; n1c(N)c(cnc1C)C; Cc1ncc(C
    )c(N)n1    		 2,5-DIMETHYLPYRIMIDIN-4-AMINE
    42925
    YF2
    CHEMBL4648912    		 16 C30 H28 N6 O3 S InChI=1S/C30H28N6O3S/c1-4
    -40(38,39)34-24-17-20(23-
    19-35(3)28-21(23)11-15-33
    -29(28)37)18-25-22(24)12-
    16-36(25)30(2,26-9-5-7-13
    -31-26)27-10-6-8-14-32-27
    /h5-19,34H,4H2,1-3H3,(H,3
    3,37);
    LMLIBNUOIWAJFC-UHFFFAOYSA-N    		 CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)
    c4ccccn4)c5cn(c6c5C=CNC6=O)C; CC(n1ccc2c
    1cc(cc2NS(CC)(=O)=O)c3cn(C)c4c3C=CNC4=O)
    (c5ccccn5)c6ncccc6; CC[S](=O)(=O)Nc1cc(c
    c2n(ccc12)C(C)(c3ccccn3)c4ccccn4)c5cn(C)
    c6C(=O)NC=Cc56    		 N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide
    42926
    YF3    		 0 C9 H16 N4 S InChI=1S/C9H16N4S/c1-6(5-
    14)11-3-8-4-12-7(2)13-9(8
    )10/h4,6,11,14H,3,5H2,1-2
    H3,(H2,10,12,13);
    BGGAKPFEDJLRDQ-UHFFFAOYSA-N    		 n1c(N)c(cnc1C)CNC(C)CS; Cc1ncc(c(n1)N)CN
    C(C)CS; C[C@@H](CS)NCc1cnc(C)nc1N; C[CH]
    (CS)NCc1cnc(C)nc1N    		 2-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}PROPANE-1-THIOL
    42927
    YF4
    DB03653
    ZINC000005839322    		 2 C9 H16 N4 InChI=1S/C9H16N4/c1-4-13(
    3)6-8-5-11-7(2)12-9(8)10/
    h5H,4,6H2,1-3H3,(H2,10,11
    ,12);
    UMZINNCUCWRLDQ-UHFFFAOYSA-N    		 CCN(C)Cc1cnc(nc1N)C; n1c(N)c(cnc1C)CN(CC
    )C; CCN(C)Cc1cnc(C)nc1N    		 5-{[ETHYL(METHYL)AMINO]METHYL}-2-METHYL-5,6-DIHYDROPYRIMIDIN-4-AMINE
    42928
    YF5    		 0 C10 H22 N4 O5 InChI=1S/C10H22N4O5/c11-5
    (2-1-3-14-10(12)13)6(15)4
    -7(16)8(17)9(18)19/h5-8,1
    5-17H,1-4,11H2,(H,18,19)(
    H4,12,13,14)/t5-,6+,7+,8-
    /m1/s1;
    GRIHTJROSVTQAL-VGRMVHKJSA-N    		 C(CC(C(CC(C(C(=O)O)O)O)O)N)CNC(=N)N; [H]
    /N=C(\N)/NCCC[C@H]([C@H](C[C@@H]([C@H](C
    (=O)O)O)O)O)N; N[CH](CCCNC(N)=N)[CH](O)C
    [CH](O)[CH](O)C(O)=O; N[C@H](CCCNC(N)=N)
    [C@@H](O)C[C@H](O)[C@@H](O)C(O)=O    		 Agmatinamic acid;
    (2R,3S,5S,6R)-6-azanyl-9-carbamimidamido-2,3,5-tris(oxidanyl)nonanoic acid;
    AGA
    42929
    YF6    		 2 C33 H37 N7 O3 S InChI=1S/C33H37N7O3S/c1-4
    -44(42,43)38-27-19-23(24-
    20-28(32(41)39(3)22-24)37
    -25-11-16-34-17-12-25)21-
    29-26(27)13-18-40(29)33(2
    ,30-9-5-7-14-35-30)31-10-
    6-8-15-36-31/h5-10,13-15,
    18-22,25,34,37-38H,4,11-1
    2,16-17H2,1-3H3;
    RDWRDUFEWMSPGQ-UHFFFAOYSA-N    		 CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)
    c4ccccn4)C5=CN(C(=O)C(=C5)NC6CCNCC6)C; C
    C[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3cccc
    n3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC6CCNCC6
    ; c1c(NS(CC)(=O)=O)c4c(cc1C2=CN(C(C(=C2)
    NC3CCNCC3)=O)C)n(cc4)C(C)(c5ncccc5)c6ncc
    cc6    		 N-(1-[1,1-di(pyridin-2-yl)ethyl]-6-{1-methyl-6-oxo-5-[(piperidin-4-yl)amino]-1,6-dihydropyridin-3-yl}-1H-indol-4-yl)ethanesulfonamide
    42930
    YF7
    CHEMBL4516343    		 2 C21 H18 Cl F N3 O3 P S InChI=1S/C21H18ClFN3O3PS/
    c1-12-5-6-14(9-17(12)22)1
    8-10-16-20(24-11-25-21(16
    )31-18)26-19(30(27,28)29)
    8-13-3-2-4-15(23)7-13/h2-
    7,9-11,19H,8H2,1H3,(H,24,
    25,26)(H2,27,28,29)/t19-/
    m0/s1;
    ZSPBSSJYWQDARC-IBGZPJMESA-N    		 Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)NC(Cc4cccc(c
    4)F)P(=O)(O)O; Cc1ccc(cc1Cl)c2sc3ncnc(N[
    C@H](Cc4cccc(F)c4)[P](O)(O)=O)c3c2; Cc1c
    cc(cc1Cl)c2cc3c(ncnc3s2)N[C@H](Cc4cccc(c
    4)F)P(=O)(O)O; Cc1ccc(cc1Cl)c2sc3ncnc(N[
    CH](Cc4cccc(F)c4)[P](O)(O)=O)c3c2; c1c(C
    l)c(C)ccc1c2sc3c(c2)c(ncn3)NC(Cc4cccc(c4
    )F)P(O)(O)=O    		 [(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-(3-fluorophenyl)ethyl]phosphonic acid
    42931
    YF8    		 4 C82 H104 Cl F3 N11 O11 S4 InChI=1S/C82H105ClF3N11O1
    1S4/c1-56(58-18-20-60(21-
    19-58)75-57(2)87-55-110-7
    5)88-78(102)71-48-66(98)5
    2-97(71)79(103)76(80(3,4)
    5)90-73(99)16-12-7-8-13-1
    7-74(100)96-42-38-94(39-4
    3-96)54-81(6)34-32-69(59-
    22-26-63(83)27-23-59)62(5
    0-81)51-93-36-40-95(41-37
    -93)65-28-24-61(25-29-65)
    77(101)91-112(106,107)68-
    30-31-70(72(49-68)111(104
    ,105)82(84,85)86)89-64(33
    -35-92-44-46-108-47-45-92
    )53-109-67-14-10-9-11-15-
    67/h9-11,14-15,18-31,49,5
    5-56,64,66,71,76,89,98H,7
    -8,12-13,16-17,32-48,50-5
    4H2,1-6H3,(H,88,102)(H,90
    ,99)(H,91,101)/t56-,64+,6
    6+,71-,76+,81+/m0/s1;
    KQEMZZJSHJCPSI-RYFXIQSLSA-N    		 Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(
    =O)C(C(C)(C)C)NC(=O)CCCCCCC(=O)N4CCN(CC4
    )CC5(CCC(=C(C5)CN6CCN(CC6)c7ccc(cc7)C(=O
    )NS(=O)(=O)c8ccc(c(c8)S(=O)(=O)C(F)(F)F)
    NC(CCN9CCOCC9)CSc1ccccc1)c1ccc(cc1)Cl)C)
    [O]; C[C@H](NC(=O)[C@@H]1C[C@@H]([O])CN1
    C(=O)[C@@H](NC(=O)CCCCCCC(=O)N2CCN(CC2)C
    [C@]3(C)CCC(=C(CN4CCN(CC4)c5ccc(cc5)C(=O
    )N[S](=O)(=O)c6ccc(N[C@H](CCN7CCOCC7)CSc
    8ccccc8)c(c6)[S](=O)(=O)C(F)(F)F)C3)c9cc
    c(Cl)cc9)C(C)(C)C)c%10ccc(cc%10)c%11scnc
    %11C; Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(=O)
    [C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(
    =O)CCCCCCC(=O)N4CCN(CC4)C[C@@]5(CCC(=C(C
    5)CN6CCN(CC6)c7ccc(cc7)C(=O)NS(=O)(=O)c8
    ccc(c(c8)S(=O)(=O)C(F)(F)F)N[C@H](CCN9CC
    OCC9)CSc1ccccc1)c1ccc(cc1)Cl)C)[O]; C[CH
    ](NC(=O)[CH]1C[CH]([O])CN1C(=O)[CH](NC(=
    O)CCCCCCC(=O)N2CCN(CC2)C[C]3(C)CCC(=C(CN
    4CCN(CC4)c5ccc(cc5)C(=O)N[S](=O)(=O)c6cc
    c(N[CH](CCN7CCOCC7)CSc8ccccc8)c(c6)[S](=
    O)(=O)C(F)(F)F)C3)c9ccc(Cl)cc9)C(C)(C)C)
    c%10ccc(cc%10)c%11scnc%11C; O=S(=O)(c1cc
    (ccc1NC(CSc1ccccc1)CCN1CCOCC1)S(=O)(=O)N
    C(=O)c1ccc(cc1)N1CCN(CC1)CC=1CC(C)(CCC=1
    c1ccc(Cl)cc1)CN1CCN(CC1)C(=O)CCCCCCC(=O)
    NC(C(=O)N1CC(O)CC1C(=O)NC(C)c1ccc(cc1)c1
    scnc1C)C(C)(C)C)C(F)(F)F    		 N-[8-(4-{[(1R,3R,4S)-4-(4-chlorophenyl)-1-methyl-3-{[4-(4-{[4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-(trifluoromethanesulfonyl)benzene-1-sulfonyl]carbamoyl}phenyl)piperazin-1-yl]methyl}cyclohexyl]methyl}piperazin-1-yl)-8-oxooctanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide
    42932
    YFA    		 4 C31 H28 F N5 O2 S InChI=1S/C31H28FN5O2S/c1-
    36-16-13-21(14-17-36)20-7
    -9-22(10-8-20)24-11-12-25
    -26(27(24)32)30(39)37(19-
    34-25)28(23-5-3-2-4-6-23)
    29(38)35-31-33-15-18-40-3
    1/h2-12,15,18-19,21,28H,1
    3-14,16-17H2,1H3,(H,33,35
    ,38)/t28-/m1/s1;
    KNGPHZUBZOTRTG-MUUNZHRXSA-N    		 CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3F)C(=O)N(
    C=N4)[C@H](c5ccccc5)C(=O)Nc6nccs6; CN1CC
    C(CC1)c2ccc(cc2)c3ccc4N=CN([CH](C(=O)Nc5
    sccn5)c6ccccc6)C(=O)c4c3F; CN1CCC(CC1)c2
    ccc(cc2)c3ccc4N=CN([C@@H](C(=O)Nc5sccn5)
    c6ccccc6)C(=O)c4c3F; CN1CCC(CC1)c2ccc(cc
    2)c3ccc4c(c3F)C(=O)N(C=N4)C(c5ccccc5)C(=
    O)Nc6nccs6; C(C(N4C(c3c(c(c2ccc(C1CCN(C)
    CC1)cc2)ccc3N=C4)F)=O)c5ccccc5)(Nc6nccs6
    )=O    		 (2R)-2-{5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3(4H)-yl}-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
    42933
    YFB
    CHEMBL2337127
    ZINC000013358271    		 2 C26 H32 O4 InChI=1S/C26H32O4/c1-18(2
    )9-8-10-19(3)13-16-22-23(
    30-4)17-21(24(25(22)27)26
    (28)29)15-14-20-11-6-5-7-
    12-20/h5-7,9,11-13,17,27H
    ,8,10,14-16H2,1-4H3,(H,28
    ,29)/b19-13+;
    DKNIJLWIVUCTHW-CPNJWEJPSA-N    		 COc1cc(CCc2ccccc2)c(C(O)=O)c(O)c1C/C=C(C
    )/CCC=C(C)C; CC(=CCCC(=CCc1c(cc(c(c1O)C(
    =O)O)CCc2ccccc2)OC)C)C; O=C(O)c1c(cc(OC)
    c(c1O)C/C=C(\C)CC\C=C(/C)C)CCc2ccccc2; C
    C(=CCC/C(=C/Cc1c(cc(c(c1O)C(=O)O)CCc2ccc
    cc2)OC)/C)C; COc1cc(CCc2ccccc2)c(C(O)=O)
    c(O)c1CC=C(C)CCC=C(C)C    		 AMORFRUTIN B
    42934
    YFD
    CHEMBL2337126
    ZINC000013339634    		 2 C18 H26 O4 InChI=1S/C18H26O4/c1-5-6-
    7-8-13-11-15(22-4)14(10-9
    -12(2)3)17(19)16(13)18(20
    )21/h9,11,19H,5-8,10H2,1-
    4H3,(H,20,21);
    UJSSSFNGQWZNEN-UHFFFAOYSA-N    		 CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(O)=O; CC
    CCCc1cc(c(c(c1C(=O)O)O)CC=C(C)C)OC; O=C(
    O)c1c(cc(OC)c(c1O)C/C=C(\C)C)CCCCC    		 AMORFRUTIN 2
    42935
    YFE
    CHEMBL491820
    ZINC000013340605    		 2 C21 H24 O4 InChI=1S/C21H24O4/c1-14(2
    )9-12-17-18(25-3)13-16(19
    (20(17)22)21(23)24)11-10-
    15-7-5-4-6-8-15/h4-9,13,2
    2H,10-12H2,1-3H3,(H,23,24
    );
    CTNFTPUIYFUXBE-UHFFFAOYSA-N    		 CC(=CCc1c(cc(c(c1O)C(=O)O)CCc2ccccc2)OC)
    C; COc1cc(CCc2ccccc2)c(C(O)=O)c(O)c1CC=C
    (C)C; O=C(O)c1c(cc(OC)c(c1O)C\C=C(/C)C)C
    Cc2ccccc2    		 Amorfrutin 1
    42936
    YFF
    CHEMBL1962643
    ZINC000073138537    		 1 C15 H19 F N4 O4 InChI=1S/C15H19FN4O4/c16-
    8-12(17)19-7-3-6-11(13(18
    )21)20-14(22)9-4-1-2-5-10
    (9)15(23)24/h1-2,4-5,11H,
    3,6-8H2,(H2,17,19)(H2,18,
    21)(H,20,22)(H,23,24)/t11
    -/m0/s1;
    HBEIARVCIYYMOR-NSHDSACASA-N    		 NC(=O)[C@H](CCCNC(=N)CF)NC(=O)c1ccccc1C(
    O)=O; NC(=O)[CH](CCCNC(=N)CF)NC(=O)c1ccc
    cc1C(O)=O; c1ccc(c(c1)C(=O)NC(CCCNC(=N)C
    F)C(=O)N)C(=O)O; [H]/N=C(/CF)\NCCC[C@@H]
    (C(=O)N)NC(=O)c1ccccc1C(=O)O; FCC(=[N@H]
    )NCCCC(C(=O)N)NC(=O)c1ccccc1C(=O)O    		 2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid;
    o-F-amidine
    42937
    YFG    		 8 C20 H26 F N3 O2 S InChI=1S/C20H26FN3O2S/c21
    -16-9-13(22-12-3-1-2-4-12
    )10-17-19(16)20(26)24-18(
    23-17)11-27-15-7-5-14(25)
    6-8-15/h9-10,12,14-15,22,
    25H,1-8,11H2,(H,23,24,26)
    /t14-,15-;
    FUHIIFURQIAPDZ-SHTZXODSSA-N    		 C1CC(CCC1SCC3=Nc2cc(cc(c2C(N3)=O)F)NC4CC
    CC4)O; O[CH]1CC[CH](CC1)SCC2=Nc3cc(NC4CC
    CC4)cc(F)c3C(=O)N2; O[C@@H]1CC[C@H](CC1)
    SCC2=Nc3cc(NC4CCCC4)cc(F)c3C(=O)N2; c1c(
    cc(c2c1N=C(NC2=O)CSC3CCC(CC3)O)F)NC4CCCC
    4    		 7-(cyclopentylamino)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one
    42938
    YFH    		 2 C83 H105 Cl F3 N13 O11 S4 InChI=1S/C83H105ClF3N13O1
    1S4/c1-55(57-12-14-59(15-
    13-57)76-56(2)88-54-113-7
    6)89-79(105)72-43-66(101)
    47-100(72)80(106)77(81(3,
    4)5)91-74(102)49-94-30-32
    -95(33-31-94)50-75(103)98
    -40-36-96(37-41-98)53-82(
    6)28-26-70(58-16-20-62(84
    )21-17-58)61(45-82)46-93-
    34-38-97(39-35-93)64-22-1
    8-60(19-23-64)78(104)92-1
    15(109,110)69-24-25-71(73
    (44-69)114(107,108)83(85,
    86)87)90-63(52-112-68-10-
    8-7-9-11-68)27-29-99-48-6
    7-42-65(99)51-111-67/h7-2
    5,44,54-55,63,65-67,72,77
    ,90,101H,26-43,45-53H2,1-
    6H3,(H,89,105)(H,91,102)(
    H,92,104)/t55-,63+,65+,66
    -,67+,72-,77+,82+/m0/s1;
    BSXCOLDAQWGIQN-DTQJYWAGSA-N    		 C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH](NC
    (=O)CN2CCN(CC2)CC(=O)N3CCN(CC3)C[C]4(C)C
    CC(=C(CN5CCN(CC5)c6ccc(cc6)C(=O)N[S](=O)
    (=O)c7ccc(N[CH](CCN8C[CH]9C[CH]8CO9)CSc%
    10ccccc%10)c(c7)[S](=O)(=O)C(F)(F)F)C4)c
    %11ccc(Cl)cc%11)C(C)(C)C)c%12ccc(cc%12)c
    %13scnc%13C; Cc1c(scn1)c2ccc(cc2)C(C)NC(
    =O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CN4CCN(
    CC4)CC(=O)N5CCN(CC5)CC6(CCC(=C(C6)CN7CCN
    (CC7)c8ccc(cc8)C(=O)NS(=O)(=O)c9ccc(c(c9
    )S(=O)(=O)C(F)(F)F)NC(CCN1CC2CC1CO2)CSc1
    ccccc1)c1ccc(cc1)Cl)C)O; C[C@H](NC(=O)[C
    @@H]1C[C@H](O)CN1C(=O)[C@@H](NC(=O)CN2CC
    N(CC2)CC(=O)N3CCN(CC3)C[C@]4(C)CCC(=C(CN
    5CCN(CC5)c6ccc(cc6)C(=O)N[S](=O)(=O)c7cc
    c(N[C@H](CCN8C[C@H]9C[C@@H]8CO9)CSc%10cc
    ccc%10)c(c7)[S](=O)(=O)C(F)(F)F)C4)c%11c
    cc(Cl)cc%11)C(C)(C)C)c%12ccc(cc%12)c%13s
    cnc%13C; Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(
    =O)[C@@H]3C[C@@H](CN3C(=O)[C@H](C(C)(C)C
    )NC(=O)CN4CCN(CC4)CC(=O)N5CCN(CC5)C[C@@]
    6(CCC(=C(C6)CN7CCN(CC7)c8ccc(cc8)C(=O)NS
    (=O)(=O)c9ccc(c(c9)S(=O)(=O)C(F)(F)F)N[C
    @H](CCN1C[C@H]2C[C@@H]1CO2)CSc1ccccc1)c1
    ccc(cc1)Cl)C)O; O=S(=O)(c1cc(ccc1NC(CSc1
    ccccc1)CCN1CC2CC1CO2)S(=O)(=O)NC(=O)c1cc
    c(cc1)N1CCN(CC1)CC=1CC(C)(CCC=1c1ccc(Cl)
    cc1)CN1CCN(CC1)C(=O)CN1CCN(CC1)CC(=O)NC(
    C(=O)N1CC(O)CC1C(=O)NC(C)c1ccc(cc1)c1scn
    c1C)C(C)(C)C)C(F)(F)F    		 N-({4-[2-(4-{[(4R)-4'-chloro-4-methyl-6-{[4-(4-{[4-{[(2R)-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(phenylsulfanyl)butan-2-yl]amino}-3-(trifluoromethanesulfonyl)benzene-1-sulfonyl]carbamoyl}phenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro[1,1'-biphenyl]-4-yl]methyl}piperazin-1-yl)-2-oxoethyl]piperazin-1-yl}acetyl)-3-methyl-L-valyl-(4S)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide
    42939
    YFK    		 2 C24 H32 N4 O4 InChI=1S/C24H32N4O4/c1-5-
    16(12-15-9-10-25-22(15)29
    )26-23(30)19(11-14(2)3)28
    -24(31)20-13-17-18(27-20)
    7-6-8-21(17)32-4/h5-8,13-
    16,19,27H,1,9-12H2,2-4H3,
    (H,25,29)(H,26,30)(H,28,3
    1)/t15-,16+,19-/m0/s1;
    UWAHXCKRRCFZCB-FCEWJHQRSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C=C)NC(=O)c2c
    c3c([nH]2)cccc3OC; COc1cccc2[nH]c(cc12)C
    (=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3
    CCNC3=O)C=C; COc1cccc2[NH]c(cc12)C(=O)NC
    (CC(C)C)C(=O)NC(CC1CCNC1=O)C=C; CC(C)C[C
    @@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=C)NC
    (=O)c2cc3c([nH]2)cccc3OC; COc1cccc2[nH]c
    (cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]
    3CCNC3=O)C=C    		 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide
    42940
    YFN
    ZINC000042370297    		 2 C9 H15 N O3 S InChI=1S/C9H15NO3S/c1-9(4
    -5-14(12,13)6-9)10-8(11)7
    -2-3-7/h7H,2-6H2,1H3,(H,1
    0,11)/t9-/m0/s1;
    LMUYJJAKMZKBHS-VIFPVBQESA-N    		 C[C@@]1(CC[S](=O)(=O)C1)NC(=O)C2CC2; O=S
    1(=O)CCC(C)(NC(=O)C2CC2)C1; C[C@@]1(CCS(
    =O)(=O)C1)NC(=O)C2CC2; CC1(CCS(=O)(=O)C1
    )NC(=O)C2CC2; C[C]1(CC[S](=O)(=O)C1)NC(=
    O)C2CC2    		 N-[(3S)-3-methyl-1,1-dioxo-1lambda~6~-thiolan-3-yl]cyclopropanecarboxamide
    42941
    YFP    		 15 C40 H77 O10 P InChI=1S/C40H77O10P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    2-24-26-28-30-32-40(44)50
    -38(36-49-51(45,46)48-34-
    37(42)33-41)35-47-39(43)3
    1-29-27-25-23-21-19-16-14
    -12-10-8-6-4-2/h17-18,37-
    38,41-42H,3-16,19-36H2,1-
    2H3,(H,45,46)/t37?,38-/m1
    /s1;
    PAZGBAOHGQRCBP-YWIOZPJLSA-N    		 O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCC
    CCCCCCCC)CCCCCCC\C=C\CCCCCCCC; CCCCCCCCC
    CCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC(O)CO)
    OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCCCCCCCCC
    CC(=O)OC[CH](CO[P](O)(=O)OCC(O)CO)OC(=O)
    CCCCCCCC=CCCCCCCCC; CCCCCCCCCCCCCCCC(=O)
    OC[C@H](COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCC
    C=CCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OCC(COP
    (=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC    		 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol
    42942
    YFQ    		 0 C4 H10 N2 O2 InChI=1S/C4H10N2O2/c1-6-2
    -3(5)4(7)8/h3,6H,2,5H2,1H
    3,(H,7,8)/t3-/m0/s1;
    UJVHVMNGOZXSOZ-VKHMYHEASA-N    		 CNC[CH](N)C(O)=O; CNCC(C(=O)O)N; CNC[C@@
    H](C(=O)O)N; CNC[C@H](N)C(O)=O    		 beta-N-methylamino-L-alanine;
    (2S)-2-azanyl-3-(methylamino)propanoic acid;
    L-Bmaa;
    3-(methylamino)-L-alanine
    42943
    YFR
    ZINC000032099188    		 5 C10 H9 Br O4 InChI=1S/C10H9BrO4/c1-10(
    2)14-8-4-7(12)6(11)3-5(8)
    9(13)15-10/h3-4,12H,1-2H3;
    FOZVJTHORLMHQD-UHFFFAOYSA-N    		 CC1(Oc2cc(c(cc2C(=O)O1)Br)O)C; Brc1cc2C(
    =O)OC(C)(C)Oc2cc1O; CC1(C)OC(=O)c2cc(Br)
    c(O)cc2O1    		 6-bromo-7-hydroxy-2,2-dimethyl-2H,4H-1,3-benzodioxin-4-one
    42944
    YFS
    CHEMBL4877371    		 1 C16 H21 N3 O3 InChI=1S/C16H21N3O3/c1-10
    (2)6-13(17)16(20)19-11-4-
    5-12(14(7-11)21-3)15-8-18
    -9-22-15/h4-5,7-10,13H,6,
    17H2,1-3H3,(H,19,20)/t13-
    /m1/s1;
    SJVFDHNKYMMITG-CYBMUJFWSA-N    		 CC(C)CC(C(=O)Nc1ccc(c(c1)OC)c2cnco2)N; c
    1(ccc(cc1OC)NC(C(N)CC(C)C)=O)c2ocnc2; CO
    c1cc(NC(=O)[CH](N)CC(C)C)ccc1c2ocnc2; CC
    (C)C[C@H](C(=O)Nc1ccc(c(c1)OC)c2cnco2)N;
    COc1cc(NC(=O)[C@H](N)CC(C)C)ccc1c2ocnc2    		 N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide
    42945
    YFV    		 7 C23 H28 N8 S InChI=1S/C23H28N8S/c1-15(
    2)22-28-29-23(32-22)16-4-
    3-5-19(12-16)27-21-20-17(
    6-11-31(20)26-14-25-21)13
    -30-9-7-18(24)8-10-30/h3-
    6,11-12,14-15,18H,7-10,13
    ,24H2,1-2H3,(H,25,26,27);
    XEPJRTLAIQBJBK-UHFFFAOYSA-N    		 c3(c1n(ccc1CN2CCC(CC2)N)ncn3)Nc4cccc(c4)
    c5sc(C(C)C)nn5; CC(C)c1nnc(s1)c2cccc(c2)
    Nc3c4c(ccn4ncn3)CN5CCC(CC5)N; CC(C)c1sc(
    nn1)c2cccc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)
    c2    		 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
    42946
    YFW    		 1 C13 H18 N2 O InChI=1S/C13H18N2O/c1-15(
    2)7-6-10-9-14-13-5-4-11(1
    6-3)8-12(10)13/h4-5,8-9,1
    4H,6-7H2,1-3H3;
    ZSTKHSQDNIGFLM-UHFFFAOYSA-N    		 COc1ccc2[nH]cc(CCN(C)C)c2c1; CN(C)CCc1c[
    NH]c2ccc(cc21)OC; CN(C)CCc1c[nH]c2c1cc(c
    c2)OC    		 2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethan-1-amine
    42947
    YFY
    CHEMBL4871177    		 1 C19 H25 N3 O3 InChI=1S/C19H25N3O3/c1-12
    (2)14-5-4-8-21-18(14)19(2
    3)22-13-6-7-15(16(9-13)24
    -3)17-10-20-11-25-17/h6-7
    ,9-12,14,18,21H,4-5,8H2,1
    -3H3,(H,22,23)/t14-,18-/m
    1/s1;
    OIIKHSCLQXVMOG-RDTXWAMCSA-N    		 CC(C)C1CCCNC1C(=O)Nc2ccc(c(c2)OC)c3cnco3
    ; COc1cc(NC(=O)[C@@H]2NCCC[C@@H]2C(C)C)c
    cc1c3ocnc3; COc1cc(NC(=O)[CH]2NCCC[CH]2C
    (C)C)ccc1c3ocnc3; COc2cc(ccc2c1cnco1)NC(
    =O)C3C(C(C)C)CCCN3; CC(C)[C@H]1CCCN[C@H]
    1C(=O)Nc2ccc(c(c2)OC)c3cnco3    		 (2R,3R)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)piperidine-2-carboxamide
    42948
    YFZ    		 0 C7 H15 N O5 InChI=1S/C7H15NO5/c8-5(3-
    9)6(11)1-4(10)2-7(12)13/h
    4-6,9-11H,1-3,8H2,(H,12,1
    3)/t4-,5-,6-/m0/s1;
    ISCLAUVNBIFWBC-ZLUOBGJFSA-N    		 N[C@@H](CO)[C@@H](O)C[C@H](O)CC(O)=O; C(
    [C@@H](CC(=O)O)O)[C@@H]([C@H](CO)N)O; N[
    CH](CO)[CH](O)C[CH](O)CC(O)=O; C(C(CC(=O
    )O)O)C(C(CO)N)O    		 (-)-Galantinic acid;
    (3S,5S,6S)-6-azanyl-3,5,7-tris(oxidanyl)heptanoic acid;
    Galantinic acid
    42949
    YG
    ZINC000058661234    		 0 C21 H29 N6 O12 P InChI=1S/C21H29N6O12P/c1-
    9-11(6-5-10(19(31)36-3)24
    -21(32)37-4)27-17(30)13-1
    6(25(2)20(27)23-9)26(8-22
    -13)18-15(29)14(28)12(39-
    18)7-38-40(33,34)35/h8,10
    ,12,14-15,18,28-29H,5-7H2
    ,1-4H3,(H,24,32)(H2,33,34
    ,35)/t10-,12-,14-,15-,18-
    /m1/s1;
    WOMRPCAFQVCGCI-DPHITLOKSA-N    		 COC(=O)N[CH](CCc1n2C(=O)c3ncn([CH]4O[CH]
    (CO[P](O)(O)=O)[CH](O)[CH]4O)c3N(C)c2nc1
    C)C(=O)OC; Cc1c(n2c(n1)N(c3c(ncn3[C@H]4[
    C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)C2
    =O)C)CC[C@H](C(=O)OC)NC(=O)OC; COC(=O)N[
    C@H](CCc1n2C(=O)c3ncn([C@@H]4O[C@H](CO[P
    ](O)(O)=O)[C@@H](O)[C@H]4O)c3N(C)c2nc1C)
    C(=O)OC; Cc1c(n2c(n1)N(c3c(ncn3C4C(C(C(O
    4)COP(=O)(O)O)O)O)C2=O)C)CCC(C(=O)OC)NC(
    =O)OC; O=C(OC)C(NC(=O)OC)CCc3c(nc4N(c1c(
    ncn1C2OC(C(O)C2O)COP(=O)(O)O)C(=O)n34)C)
    C    		 WYBUTOSINE;
    Y-BASE;
    1H-IMIDAZO(1,2-ALPHA)PURINE-7-BUTANOIC ACID,4,9-DIHYDRO-ALPHA-((METHOXYCARBONYL)AMINO)-4,6-DIMETHYL-9-OXO-METHYL ESTER
    42950
    YG0
    ZINC000013953909    		 3 C10 H11 N O InChI=1S/C10H11NO/c12-10(
    8-6-7-8)11-9-4-2-1-3-5-9/
    h1-5,8H,6-7H2,(H,11,12);
    OCHYJSATRBHPLB-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)C2CC2; O=C(Nc1ccccc1)C2C
    C2; O=C(Nc1ccccc1)C1CC1    		 N-phenylcyclopropanecarboxamide
    42951
    YG1    		 4 C24 H23 N3 O3 InChI=1S/C24H23N3O3/c1-17
    (29)25-20-11-10-19-15-27-
    21(16-30-24(19)13-20)14-2
    3(26-27)22-9-5-4-8-18(22)
    7-3-2-6-12-28/h4-5,8-11,1
    3-14,28H,2,6,12,15-16H2,1
    H3,(H,25,29);
    VVMOXIHBNMUNFJ-UHFFFAOYSA-N    		 CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c4ccccc4C#C
    CCCO; CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c1ccc
    cc1C#CCCCO; CC(=O)Nc1ccc2c(c1)OCc3cc(nn3
    C2)c4ccccc4C#CCCCO    		 N-{(11S)-2-[2-(5-hydroxypent-1-yn-1-yl)phenyl]-4H,10H-pyrazolo[5,1-c][1,4]benzoxazepin-7-yl}acetamide
    42952
    YG3    		 2 C13 H19 N7 O7 S InChI=1S/C13H19N7O7S/c1-5
    (14)12(23)19-28(24,25)26-
    2-6-8(21)9(22)13(27-6)20-
    4-18-7-10(15)16-3-17-11(7
    )20/h3-6,8-9,13,21-22H,2,
    14H2,1H3,(H,19,23)(H2,15,
    16,17)/t5-,6-,8-,9-,13-/m
    1/s1;
    CWWYMWDIYBJVLP-ZOBJURTISA-N    		 C[C@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@
    H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N; C[CH]
    (N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)
    [CH]1O)n2cnc3c(N)ncnc23; C[C@@H](N)C(=O)
    N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H
    ]1O)n2cnc3c(N)ncnc23; CC(C(=O)NS(=O)(=O)
    OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N    		 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-[(2R)-2-azanylpropanoyl]sulfamate;
    5'-O-(N-(D-ALANYL)-SULFAMOYL)ADENOSINE
    42953
    YG4    		 13 C31 H46 N12 O25 P4 InChI=1S/C31H46N12O25P4/c
    1-40-10-43(25-16(40)26(49
    )39-30(33)38-25)28-20(48)
    18(46)12(64-28)6-61-70(53
    ,54)67-72(57,58)68-71(55,
    56)62-7-13-21(22(59-2)29(
    65-13)42-9-36-15-23(32)34
    -8-35-24(15)42)66-69(51,5
    2)60-5-11-17(45)19(47)27(
    63-11)41-4-3-14(44)37-31(
    41)50/h3-4,8,11-13,17-22,
    27-29,36,45-48H,5-7,9-10H
    2,1-2H3,(H,51,52)(H,53,54
    )(H,55,56)(H,57,58)(H2,32
    ,34,35)(H,37,44,50)(H3,33
    ,38,39,49)/t11-,12-,13-,1
    7-,18-,19-,20-,21-,22-,27
    +,28-,29-/m1/s1;
    POOGENYSODSFCS-SWDLWUBYSA-N    		 CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C
    @@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(
    O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5CNc6c
    5ncnc6N)OC)OP(=O)(O)OC[C@@H]7[C@H]([C@H]
    ([C@H](O7)N8C=CC(=O)NC8=O)O)O)O)O; CN1CN
    (C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O
    )OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5CNc6c5
    ncnc6N)OC)OP(=O)(O)OCC7C(C(C(O7)N8C=CC(=
    O)NC8=O)O)O)O)O; CO[CH]1[CH](O[P](O)(=O)
    OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3
    =O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=
    O)OC[CH]4O[CH]([CH](O)[CH]4O)N5CN(C)C6=C
    5N=C(N)NC6=O)O[CH]1N7CNc8c(N)ncnc78; CO[
    C@@H]1[C@H](O[P](O)(=O)OC[C@H]2O[C@@H]([
    C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H](C
    O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]
    4O[C@H]([C@H](O)[C@@H]4O)N5CN(C)C6=C5N=C
    (N)NC6=O)O[C@H]1N7CNc8c(N)ncnc78    		 [(2~{R},3~{R},4~{R},5~{R})-5-(6-azanyl-7,8-dihydropurin-9-yl)-2-[[[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-methoxy-oxolan-3-yl] [(2~{R},3~{S},4~{R},5~{S})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    42954
    YG5
    CHEMBL4540215
    ZINC000096404712    		 7 C11 H13 N3 O InChI=1S/C11H13N3O/c1-13(
    2)11(15)8-14-10-6-4-3-5-9
    (10)7-12-14/h3-7H,8H2,1-2
    H3;
    AOLISVCNSODKGB-UHFFFAOYSA-N    		 CN(C)C(=O)Cn1ncc2ccccc21; CN(C)C(=O)Cn1n
    cc2ccccc12; CN(C)C(=O)Cn1c2ccccc2cn1    		 2-(1H-indazol-1-yl)-N,N-dimethylacetamide
    42955
    YG7
    CHEMBL439849
    DB06684
    ZINC000001542113    		 2 C26 H27 N5 O2 InChI=1S/C26H27N5O2/c27-1
    6-18-4-6-23-22(13-18)19(1
    7-29-23)3-1-2-8-30-9-11-3
    1(12-10-30)21-5-7-24-20(1
    4-21)15-25(33-24)26(28)32
    /h4-7,13-15,17,29H,1-3,8-
    12H2,(H2,28,32);
    SGEGOXDYSFKCPT-UHFFFAOYSA-N    		 N#Cc1ccc2[NH]cc(CCCCN3CCN(CC3)c3cc4cc(oc
    4cc3)C(N)=O)c2c1; NC(=O)c1oc2ccc(cc2c1)N
    3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3; c1cc
    2c(cc1C#N)c(c[nH]2)CCCCN3CCN(CC3)c4ccc5c
    (c4)cc(o5)C(=O)N    		 5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide
    42956
    YG8    		 2 C18 H25 N7 O13 P2 InChI=1S/C18H25N7O13P2/c1
    9-15-10-16(22-5-21-15)25(
    7-23-10)18-14(29)12(27)9(
    37-18)4-35-40(32,33)38-39
    (30,31)34-3-8-11(26)13(28
    )17(36-8)24-2-1-20-6-24/h
    1-2,5-9,11-14,17-18,26-29
    H,3-4H2,(H,30,31)(H,32,33
    )(H2,19,21,22)/t8-,9-,11-
    ,12-,13-,14-,17-,18-/m1/s
    1;
    CBBKIMDNCBIDSI-ZZJFPLALSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@
    H]4O)n5ccnc5)[C@@H](O)[C@H]3O; c1cn(cn1)
    C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(
    O3)n4cnc5c4ncnc5N)O)O)O)O; c1cn(cn1)[C@H
    ]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O
    )(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc
    5c4ncnc5N)O)O)O)O; Nc1ncnc2n(cnc12)[CH]3
    O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH
    ]([CH](O)[CH]4O)n5ccnc5)[CH](O)[CH]3O; N
    c1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC
    2OC(n3cncc3)C(O)C2O)C(O)C1O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-imidazol-1-yl-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    42957
    YG9
    ZINC000000125701    		 4 C13 H16 N2 O3 InChI=1S/C13H16N2O3/c1-13
    (11(16)14-12(17)15-13)8-7
    -9-3-5-10(18-2)6-4-9/h3-6
    H,7-8H2,1-2H3,(H2,14,15,1
    6,17)/t13-/m1/s1;
    HYRDVXQOZUFAFW-CYBMUJFWSA-N    		 COc1ccc(CC[C@@]2(C)NC(=O)NC2=O)cc1; COc1
    ccc(cc1)CCC1(C)NC(=O)NC1=O; CC1(C(=O)NC(
    =O)N1)CCc2ccc(cc2)OC; C[C@]1(C(=O)NC(=O)
    N1)CCc2ccc(cc2)OC; COc1ccc(CC[C]2(C)NC(=
    O)NC2=O)cc1    		 (5R)-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
    42958
    YGC    		 2 C10 H15 F N5 O12 P3 InChI=1S/C10H15FN5O12P3/c
    11-5-7(17)4(1-25-30(21,22
    )28-31(23,24)27-29(18,19)
    20)26-10(5)16-3-15-6-8(12
    )13-2-14-9(6)16/h2-5,7,10
    ,17H,1H2,(H,21,22)(H,23,2
    4)(H2,12,13,14)(H2,18,19,
    20)/t4-,5-,7-,10-/m1/s1;
    CCXCDDWASROAJA-QYYRPYCUSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3F; Nc
    1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)
    O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3F
    ; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H](
    [C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
    )F)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=
    O)(O)OP(=O)(O)OP(=O)(O)O)O)F)N    		 [[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    42959
    YGG
    ZINC000097012132    		 1 C10 H11 N3 S InChI=1S/C10H11N3S/c1-2-4
    -9(5-3-1)6-7-14-10-8-11-1
    3-12-10/h1-5,8H,6-7H2,(H,
    11,12,13);
    VBWBLNPQHDWYMJ-UHFFFAOYSA-N    		 C(Cc1ccccc1)Sc2[nH]nnc2; c1ccc(cc1)CCSc2
    cnn[nH]2; C(CSc1cnn[NH]1)c1ccccc1    		 5-[(2-phenylethyl)sulfanyl]-1H-1,2,3-triazole
    42960
    YGH    		 1 C15 H19 F N2 O InChI=1S/C15H19FN2O/c1-19
    -13-5-4-12-14(15(13)16)11
    (10-17-12)6-9-18-7-2-3-8-
    18/h4-5,10,17H,2-3,6-9H2,
    1H3;
    FJCRAYWNOXUYOO-UHFFFAOYSA-N    		 COc1ccc2[NH]cc(CCN3CCCC3)c2c1F; COc1ccc2
    c(c1F)c(c[nH]2)CCN3CCCC3; COc1ccc2[nH]cc
    (CCN3CCCC3)c2c1F    		 4-fluoro-5-methoxy-3-[2-(pyrrolidin-1-yl)ethyl]-1H-indole
    42961
    YGI    		 1 C11 H10 N4 O2 S2 InChI=1S/C11H10N4O2S2/c1-
    5-6(2)19-10-8(5)9-13-14-1
    1(15(9)4-12-10)18-3-7(16)
    17/h4H,3H2,1-2H3,(H,16,17
    );
    LKRSMSJNYWHAHQ-UHFFFAOYSA-N    		 O=C(O)CSc1nnc2n1cnc1sc(C)c(C)c21; Cc1c(s
    c2c1c3nnc(n3cn2)SCC(=O)O)C; Cc1sc2ncn3c(
    SCC(O)=O)nnc3c2c1C    		 {[(4S)-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}acetic acid
    42962
    YGJ
    ZINC000034236890    		 1 C14 H14 O2 InChI=1S/C14H14O2/c15-13-
    6-8-14(9-7-13)16-11-10-12
    -4-2-1-3-5-12/h1-9,15H,10
    -11H2;
    URTDZYQAADWGFT-UHFFFAOYSA-N    		 Oc1ccc(OCCc2ccccc2)cc1; c1ccc(cc1)CCOc2c
    cc(cc2)O    		 4-(2-phenylethoxy)phenol
    42963
    YGL
    CHEMBL3318808
    ZINC000222800861    		 4 C18 H14 N4 O InChI=1S/C18H14N4O/c19-18
    -21-16-14(17(23)22-18)13(
    11-7-3-1-4-8-11)15(20-16)
    12-9-5-2-6-10-12/h1-10H,(
    H4,19,20,21,22,23);
    XTJRPOFKSXCKPF-UHFFFAOYSA-N    		 O=C1c2c(c(nc2N=C(N)N1)c3ccccc3)c4ccccc4;
    NC1=Nc2[nH]c(c3ccccc3)c(c4ccccc4)c2C(=O
    )N1; c1ccc(cc1)c2c3c([nH]c2c4ccccc4)N=C(
    NC3=O)N    		 2-amino-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
    42964
    YGM
    ZINC000001692476    		 1 C10 H12 InChI=1S/C10H12/c1-2-3-7-
    10-8-5-4-6-9-10/h2,4-6,8-
    9H,1,3,7H2;
    PBGVMIDTGGTBFS-UHFFFAOYSA-N    		 C=CCCc1ccccc1 (but-3-en-1-yl)benzene
    42965
    YGO    		 2 C28 H38 N4 O4 InChI=1S/C28H38N4O4/c1-9-
    11-20(10-2)36-24-14-12-19
    (28(4,5)6)16-22(24)29-27(
    33)26-18(3)32(31-30-26)23
    -17-21(34-7)13-15-25(23)3
    5-8/h12-17,20H,9-11H2,1-8
    H3,(H,29,33)/t20-/m1/s1;
    HPFQSDGKIYUBEE-HXUWFJFHSA-N    		 CC(C)(C)c1cc(NC(=O)c2nnn(c3cc(ccc3OC)OC)
    c2C)c(OC(CC)CCC)cc1; CCC[CH](CC)Oc1ccc(c
    c1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(C)(C)
    C; CCC[C@@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn
    2)c3cc(ccc3OC)OC)C)C(C)(C)C; CCC[C@@H](C
    C)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3
    OC)C(C)(C)C; CCCC(CC)Oc1ccc(cc1NC(=O)c2c
    (n(nn2)c3cc(ccc3OC)OC)C)C(C)(C)C    		 (1P)-N-(5-tert-butyl-2-{[(3R)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
    42966
    YGP
    ZINC000098209637    		 11 C17 H21 N6 O9 P InChI=1S/C17H21N6O9P/c1-6
    -3-8(7(2)14(26)20-6)32-33
    (28,29)30-4-9-11(24)12(25
    )16(31-9)23-5-19-10-13(23
    )21-17(18)22-15(10)27/h3,
    5,9,11-12,16,24-25H,4H2,1
    -2H3,(H,20,26)(H,28,29)(H
    3,18,21,22,27)/t9-,11-,12
    -,16-/m1/s1;
    SHYVQHDJQQBUQP-UBEDBUPSSA-N    		 CC1=CC(=C(C)C(=O)N1)O[P](O)(=O)OC[CH]2O[
    CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N;
    CC1=CC(=C(C(=O)N1)C)OP(=O)(O)OC[C@@H]2[
    C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N
    )O)O; O=C4NC(=CC(OP(=O)(O)OCC3OC(n2cnc1c
    2N=C(N)NC1=O)C(O)C3O)=C4C)C; CC1=CC(=C(C
    (=O)N1)C)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N
    =C(NC4=O)N)O)O; CC1=CC(=C(C)C(=O)N1)O[P]
    (O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n
    3cnc4C(=O)NC(=Nc34)N    		 5'-O-[(R)-[(3,6-dimethyl-2-oxo-1,2-dihydropyridin-4-yl)oxy](hydroxy)phosphoryl]guanosine
    42967
    YGR
    CHEMBL4553146    		 32 C31 H37 Br N4 O7 InChI=1S/C31H37BrN4O7/c1-
    36(2)12-11-31(37,19-15-24
    (38-3)34-25(16-19)39-4)27
    (21-17-26(40-5)35-30(43-8
    )28(21)41-6)22-14-18-13-2
    0(32)9-10-23(18)33-29(22)
    42-7/h9-10,13-17,27,37H,1
    1-12H2,1-8H3/t27-,31-/m1/
    s1;
    HHDDKDPLFXIPBX-DLFZDVPBSA-N    		 COc1nc(cc(c1OC)C(c1cc2cc(Br)ccc2nc1OC)C(
    O)(CCN(C)C)c1cc(OC)nc(OC)c1)OC; CN(C)CCC
    (c1cc(nc(c1)OC)OC)(C(c2cc3cc(ccc3nc2OC)B
    r)c4cc(nc(c4OC)OC)OC)O; CN(C)CC[C@@](c1c
    c(nc(c1)OC)OC)([C@@H](c2cc3cc(ccc3nc2OC)
    Br)c4cc(nc(c4OC)OC)OC)O; COc1cc(cc(OC)n1
    )[C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3n
    c2OC)c4cc(OC)nc(OC)c4OC; COc1cc(cc(OC)n1
    )[C](O)(CCN(C)C)[CH](c2cc3cc(Br)ccc3nc2O
    C)c4cc(OC)nc(OC)c4OC    		 (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2,3,6-trimethoxypyridin-4-yl)butan-2-ol
    42968
    YGS
    ZINC000002027307    		 1 C10 H12 InChI=1S/C10H12/c1-9(2)8-
    10-6-4-3-5-7-10/h3-7H,1,8
    H2,2H3;
    MXTNFIYGTWARIN-UHFFFAOYSA-N    		 CC(=C)Cc1ccccc1 (2-methylprop-2-en-1-yl)benzene
    42969
    YGV
    ZINC000000404216    		 1 C7 H7 Cl S InChI=1S/C7H7ClS/c1-9-7-5
    -3-2-4-6(7)8/h2-5H,1H3;
    IHLDFHCSSCVPQW-UHFFFAOYSA-N    		 CSc1ccccc1Cl 1-chloro-2-(methylsulfanyl)benzene
    42970
    YGW    		 4 C20 H23 F2 N3 O4 S InChI=1S/C20H23F2N3O4S/c1
    -30(27,28)23-15-2-5-18(6-
    3-15)29-14-17(26)13-24-8-
    10-25(11-9-24)16-4-7-19(2
    1)20(22)12-16/h2-7,12,23H
    ,8-11,13-14H2,1H3;
    DOZAIKQGJALOLT-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1ccc(cc1)OCC(=O)CN2CCN(CC2)c
    3ccc(c(c3)F)F; O=C(CN1CCN(CC1)c1ccc(F)c(
    F)c1)COc1ccc(NS(C)(=O)=O)cc1; C[S](=O)(=
    O)Nc1ccc(OCC(=O)CN2CCN(CC2)c3ccc(F)c(F)c
    3)cc1    		 N-(4-{3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxopropoxy}phenyl)methanesulfonamide
    42971
    YGX    		 10 C7 H14 O6 InChI=1S/C7H14O6/c8-1-2-3
    (9)5(11)7(13)6(12)4(2)10/
    h2-13H,1H2/t2-,3+,4-,5-,6
    -,7-/m0/s1;
    QFYQIWDMMSKNFF-OUIVRQFQSA-N    		 C(C1C(C(C(C(C1O)O)O)O)O)O; OC[CH]1[CH](O
    )[CH](O)[CH](O)[CH](O)[CH]1O; C(C1[C@@H]
    ([C@@H](C([C@H]([C@@H]1O)O)O)O)O)O; OC[C
    @@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[
    C@@H]1O    		 (1~{S},2~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol
    42972
    YGY    		 16 C36 H45 Cl N2 O8 InChI=1S/C36H45ClN2O8/c1-
    21(2)17-29-34(42)45-27(22
    (3)31-32(47-31)24-11-8-7-
    9-12-24)13-10-14-30(40)39
    -26(19-23-15-16-28(44-6)2
    5(37)18-23)33(41)38-20-36
    (4,5)35(43)46-29/h7-12,14
    -16,18,21-22,26-27,29,31-
    32H,13,17,19-20H2,1-6H3,(
    H,38,41)(H,39,40)/b14-10-
    /t22-,26-,27-,29-,31+,32+
    /m0/s1;
    LSXOBYNBRKOTIQ-HZMFLOLBSA-N    		 COc1ccc(C[CH]2NC(=O)C=CC[CH](OC(=O)[CH](
    CC(C)C)OC(=O)C(C)(C)CNC2=O)[CH](C)[CH]3O
    [CH]3c4ccccc4)cc1Cl; COc1ccc(cc1Cl)CC1NC
    (=O)C=CCC(OC(=O)C(OC(=O)C(C)(C)CNC1=O)CC
    (C)C)C(C)C1OC1c1ccccc1; CC(C)CC1C(=O)OC(
    CC=CC(=O)NC(C(=O)NCC(C(=O)O1)(C)C)Cc2ccc
    (c(c2)Cl)OC)C(C)C3C(O3)c4ccccc4; COc1ccc
    (C[C@@H]2NC(=O)\C=C/C[C@H](OC(=O)[C@H](C
    C(C)C)OC(=O)C(C)(C)CNC2=O)[C@H](C)[C@H]3
    O[C@@H]3c4ccccc4)cc1Cl; C[C@@H]([C@@H]1C
    /C=C\C(=O)N[C@H](C(=O)NCC(C(=O)O[C@H](C(
    =O)O1)CC(C)C)(C)C)Cc2ccc(c(c2)Cl)OC)[C@@
    H]3[C@H](O3)c4ccccc4    		 Cryptophycin 52;
    (3S,10S,13Z,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-16-{(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl}-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
    42973
    YH    		 0 H2 O Y ;
    		 [OH2][Y+2] YTTRIUM ION, 1 WATER COORDINATED
    42974
    YH0    		 3 C24 H20 N6 O2 InChI=1S/C24H20N6O2/c25-2
    2(31)16-4-3-7-19-21(16)30
    -23(29-19)14-8-10-15(11-9
    -14)24(32)26-13-12-20-27-
    17-5-1-2-6-18(17)28-20/h1
    -11H,12-13H2,(H2,25,31)(H
    ,26,32)(H,27,28)(H,29,30);
    HKMBTWRJKUMZJX-UHFFFAOYSA-N    		 NC(=O)c1cccc2nc([nH]c12)c3ccc(cc3)C(=O)N
    CCc4[nH]c5ccccc5n4; c1ccc2c(c1)[nH]c(n2)
    CCNC(=O)c3ccc(cc3)c4[nH]c5c(cccc5n4)C(=O
    )N; NC(=O)c1cccc2nc([NH]c12)c1ccc(cc1)C(
    =O)NCCc1nc2ccccc2[NH]1    		 2-(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)-1H-benzimidazole-7-carboxamide
    42975
    YH1
    CHEMBL3233201
    ZINC000004639531    		 1 C13 H11 N5 O2 S InChI=1S/C13H11N5O2S/c14-
    12-16-10-9(11(20)18-12)15
    -13(17-10)21-6-8(19)7-4-2
    -1-3-5-7/h1-5H,6H2,(H4,14
    ,15,16,17,18,20);
    NKOHKWPHYBOMJX-UHFFFAOYSA-N    		 NC1=Nc2[nH]c(SCC(=O)c3ccccc3)nc2C(=O)N1;
    c1ccc(cc1)C(=O)CSc2[nH]c3c(n2)C(=O)NC(=
    N3)N; O=C(c1ccccc1)CSc3nc2c(N=C(N)NC2=O)
    n3    		 2-amino-8-[(2-oxo-2-phenylethyl)sulfanyl]-1,9-dihydro-6H-purin-6-one
    42976
    YH2
    CHEMBL3233202
    ZINC000004639554    		 3 C13 H10 N6 O S InChI=1S/C13H10N6OS/c14-5
    -7-1-3-8(4-2-7)6-21-13-16
    -9-10(18-13)17-12(15)19-1
    1(9)20/h1-4H,6H2,(H4,15,1
    6,17,18,19,20);
    GWZOSZRSFBULCC-UHFFFAOYSA-N    		 NC1=Nc2[nH]c(SCc3ccc(cc3)C#N)nc2C(=O)N1;
    c1cc(ccc1CSc2[nH]c3c(n2)C(=O)NC(=N3)N)C
    #N; N#Cc1ccc(cc1)CSc3nc2c(N=C(N)NC2=O)n3    		 4-{[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile
    42977
    YH3
    CHEMBL3233208
    ZINC000098209638    		 1 C14 H13 N5 O2 S InChI=1S/C14H13N5O2S/c1-7
    -3-2-4-8(5-7)9(20)6-22-14
    -16-10-11(18-14)17-13(15)
    19-12(10)21/h2-5H,6H2,1H3
    ,(H4,15,16,17,18,19,21);
    KDLSQBTYPBZMRM-UHFFFAOYSA-N    		 Cc1cccc(c1)C(=O)CSc2[nH]c3c(n2)C(=O)NC(=
    N3)N; Cc1cccc(c1)C(=O)CSc2[nH]c3N=C(N)NC
    (=O)c3n2; O=C(c1cccc(c1)C)CSc3nc2c(N=C(N
    )NC2=O)n3    		 2-amino-8-{[2-(3-methylphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one
    42978
    YH4
    CHEMBL3233209
    ZINC000098209639    		 1 C14 H13 N5 O2 S InChI=1S/C14H13N5O2S/c1-7
    -4-2-3-5-8(7)9(20)6-22-14
    -16-10-11(18-14)17-13(15)
    19-12(10)21/h2-5H,6H2,1H3
    ,(H4,15,16,17,18,19,21);
    YXZULINHSYINAQ-UHFFFAOYSA-N    		 O=C(c1ccccc1C)CSc3nc2N=C(N)NC(=O)c2n3; C
    c1ccccc1C(=O)CSc2[nH]c3c(n2)N=C(NC3=O)N;
    Cc1ccccc1C(=O)CSc2[nH]c3C(=O)NC(=Nc3n2)
    N    		 2-amino-8-{[2-(2-methylphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one
    42979
    YH5
    CHEMBL3233207
    ZINC000005639805    		 4 C14 H13 N5 O3 S InChI=1S/C14H13N5O3S/c1-2
    2-8-4-2-7(3-5-8)9(20)6-23
    -14-16-10-11(18-14)17-13(
    15)19-12(10)21/h2-5H,6H2,
    1H3,(H4,15,16,17,18,19,21
    );
    SQNJCPSJSYBCFC-UHFFFAOYSA-N    		 COc1ccc(cc1)C(=O)CSc2[nH]c3N=C(N)NC(=O)c
    3n2; C3(c2nc(SCC(=O)c1ccc(cc1)OC)nc2N=C(
    N3)N)=O; COc1ccc(cc1)C(=O)CSc2[nH]c3c(n2
    )C(=O)NC(=N3)N    		 2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one
    42980
    YH6
    CHEMBL3233203
    ZINC000004639536    		 1 C14 H13 N5 O2 S InChI=1S/C14H13N5O2S/c1-7
    -2-4-8(5-3-7)9(20)6-22-14
    -16-10-11(18-14)17-13(15)
    19-12(10)21/h2-5H,6H2,1H3
    ,(H4,15,16,17,18,19,21);
    HIGGTDYQNPXEFT-UHFFFAOYSA-N    		 O=C(c1ccc(cc1)C)CSc3nc2N=C(N)NC(=O)c2n3;
    Cc1ccc(cc1)C(=O)CSc2[nH]c3C(=O)NC(=Nc3n
    2)N; Cc1ccc(cc1)C(=O)CSc2[nH]c3c(n2)N=C(
    NC3=O)N    		 2-amino-8-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one
    42981
    YH7
    ZINC000004353400    		 2 C5 H5 N5 S InChI=1S/C5H5N5S/c6-3-2-4
    (8-1-7-2)10-5(11)9-3/h1H,
    (H4,6,7,8,9,10,11);
    LQJZZLRZEPKRRQ-UHFFFAOYSA-N    		 C1=NC2=C(NC(=S)N=C2N1)N; NC1=C2N=CNC2=NC
    (=S)N1; S=C2N=C1C(N=CN1)=C(N2)N    		 6-amino-1,9-dihydro-2H-purine-2-thione
    42982
    YH8    		 1 C32 H33 F3 N8 O5 InChI=1S/C32H33F3N8O5/c1-
    3-23-27(40-11-13-41(14-12
    -40)29(46)26-24(44)5-4-10
    -36-26)30(47)43-31(38-28(
    39-43)20-8-15-48-16-9-20)
    42(23)18-25(45)37-22-7-6-
    21(17-19(22)2)32(33,34)35
    /h4-8,10,17,44H,3,9,11-16
    ,18H2,1-2H3,(H,37,45);
    FLRLAYBOOSONEK-UHFFFAOYSA-N    		 CCC1=C(C(=O)n2c(nc(n2)C3=CCOCC3)N1CC(=O)
    Nc4ccc(cc4C)C(F)(F)F)N5CCN(CC5)C(=O)c6c(
    cccn6)O; CCC1=C(N2CCN(CC2)C(=O)c3ncccc3O
    )C(=O)n4nc(nc4N1CC(=O)Nc5ccc(cc5C)C(F)(F
    )F)C6=CCOCC6    		 2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-7-oxidanylidene-6-[4-(3-oxidanylpyridin-2-yl)carbonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-~{N}-[2-methyl-4-(trifluoromethyl)phenyl]ethanamide
    42983
    YHA
    ZINC000001529431    		 0 C7 H15 N3 O3 InChI=1S/C7H15N3O3/c8-5(6
    (11)12)3-1-2-4-10-7(9)13/
    h5H,1-4,8H2,(H,11,12)(H3,
    9,10,13)/t5-/m0/s1;
    XIGSAGMEBXLVJJ-YFKPBYRVSA-N    		 C(CCNC(=O)N)CC(C(=O)O)N; C(CCNC(=O)N)C[C
    @@H](C(=O)O)N; N[C@@H](CCCCNC(N)=O)C(O)=
    O; N[CH](CCCCNC(N)=O)C(O)=O; NC(CCCCNC(N
    )=O)C(=O)O    		 Homocitrulline;
    N~6~-carbamoyl-L-lysine
    42984
    YHB    		 2 C43 H50 N10 O5 S InChI=1S/C43H50N10O5S/c1-
    25(27-10-12-28(13-11-27)3
    7-26(2)46-24-59-37)47-41(
    57)34-21-30(54)23-53(34)4
    2(58)38(43(3,4)5)48-40(56
    )29-14-15-45-36(20-29)52-
    18-16-51(17-19-52)33-22-3
    2(49-50-39(33)44)31-8-6-7
    -9-35(31)55/h6-15,20,22,2
    4-25,30,34,38,54-55H,16-1
    9,21,23H2,1-5H3,(H2,44,50
    )(H,47,57)(H,48,56)/t25-,
    30+,34-,38+/m0/s1;
    UTVJRQFHWBOCCR-IKYVMSNGSA-N    		 Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(
    =O)C(C(C)(C)C)NC(=O)c4ccnc(c4)N5CCN(CC5)
    c6cc(nnc6N)c7ccccc7O)O; C[CH](NC(=O)[CH]
    1C[CH](O)CN1C(=O)[CH](NC(=O)c2ccnc(c2)N3
    CCN(CC3)c4cc(nnc4N)c5ccccc5O)C(C)(C)C)c6
    ccc(cc6)c7scnc7C; Cc1c(scn1)c2ccc(cc2)[C
    @H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](
    C(C)(C)C)NC(=O)c4ccnc(c4)N5CCN(CC5)c6cc(
    nnc6N)c7ccccc7O)O; Cc1ncsc1c1ccc(cc1)C(C
    )NC(=O)C1CC(O)CN1C(=O)C(NC(=O)c1ccnc(c1)
    N1CCN(CC1)c1cc(nnc1N)c1ccccc1O)C(C)(C)C;
    C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[
    C@@H](NC(=O)c2ccnc(c2)N3CCN(CC3)c4cc(nnc
    4N)c5ccccc5O)C(C)(C)C)c6ccc(cc6)c7scnc7C    		 N-(2-{4-[(6M)-3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}pyridine-4-carbonyl)-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide
    42985
    YHC    		 1 C31 H31 Cl F3 N9 O5 InChI=1S/C31H31ClF3N9O5/c
    1-3-22-25(41-8-10-42(11-9
    -41)28(47)24-26(46)17(2)3
    6-16-37-24)29(48)44-30(39
    -27(40-44)18-6-12-49-13-7
    -18)43(22)15-23(45)38-21-
    5-4-19(14-20(21)32)31(33,
    34)35/h4-6,14,16,46H,3,7-
    13,15H2,1-2H3,(H,38,45);
    XKYVECRUZPCRQR-UHFFFAOYSA-N    		 CCC1=C(C(=O)n2c(nc(n2)C3=CCOCC3)N1CC(=O)
    Nc4ccc(cc4Cl)C(F)(F)F)N5CCN(CC5)C(=O)c6c
    (c(ncn6)C)O; CCC1=C(N2CCN(CC2)C(=O)c3ncn
    c(C)c3O)C(=O)n4nc(nc4N1CC(=O)Nc5ccc(cc5C
    l)C(F)(F)F)C6=CCOCC6    		 ~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-oxidanyl-pyrimidin-4-yl)carbonylpiperazin-1-yl]-7-oxidanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanamide
    42986
    YHD    		 4 C20 H25 B N2 O3 InChI=1S/C20H25BN2O3/c1-2
    3-13-5-8-18(23)20(24)22-1
    9(21(25)26)14-15-9-11-17(
    12-10-15)16-6-3-2-4-7-16/
    h2-4,6-7,9-12,18-19,25-26
    H,5,8,13-14H2,1H3,(H,22,2
    4)/t18-,19-/m0/s1;
    VGGVSZZQWVUBBQ-OALUTQOASA-N    		 CN1CCC[CH]1C(=O)N[CH](Cc2ccc(cc2)c3ccccc
    3)B(O)O; B([C@H](Cc1ccc(cc1)c2ccccc2)NC(
    =O)[C@@H]3CCCN3C)(O)O; CN1CCC[C@H]1C(=O)
    N[C@@H](Cc2ccc(cc2)c3ccccc3)B(O)O; B(C(C
    c1ccc(cc1)c2ccccc2)NC(=O)C3CCCN3C)(O)O;
    O=C(NC(Cc1ccc(cc1)c1ccccc1)B(O)O)C1CCCN1
    C    		 N-[(1R)-2-([1,1'-biphenyl]-4-yl)-1-boronoethyl]-1-methyl-L-prolinamide
    42987
    YHF    		 9 C15 H22 N5 O7 P InChI=1S/C15H22N5O7P/c16-
    13-10-14(18-6-17-13)20(7-
    19-10)15-12(22)11(21)9(26
    -15)5-25-28(23,24)27-8-3-
    1-2-4-8/h6-9,11-12,15,21-
    22H,1-5H2,(H,23,24)(H2,16
    ,17,18)/t9-,11-,12-,15-/m
    1/s1;
    ILDPDEYZUPQLBS-SDBHATRESA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)OC4CCCC4)O)O)N; c1nc(c2
    c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4CCCC4
    )O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO
    [P](O)(=O)OC4CCCC4)[C@@H](O)[C@H]3O; Nc1
    ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC4C
    CCC4)[CH](O)[CH]3O; O=P(O)(OC1CCCC1)OCC1
    OC(n2cnc3c(N)ncnc32)C(O)C1O    		 5'-O-[(S)-(cyclopentyloxy)(hydroxy)phosphoryl]adenosine
    42988
    YHG    		 4 C29 H40 N8 O2 InChI=1S/C29H40N8O2/c1-19
    -14-25(21-15-31-35(3)26(2
    1)32-19)36-12-4-24-22(16-
    36)20(2)34-37(24)18-28-5-
    8-29(9-6-28,10-7-28)33-27
    (38)23-17-39-13-11-30-23/
    h14-15,23,30H,4-13,16-18H
    2,1-3H3,(H,33,38)/t23-,28
    -,29+/m0/s1;
    OXDQXRVWDYGAHX-WTWMYVDVSA-N    		 Cc1cc(c2cnn(c2n1)C)N3CCc4c(c(nn4CC56CCC(
    CC5)(CC6)NC(=O)C7COCCN7)C)C3; Cn1ncc2c(c
    c(C)nc12)N3CCc4n(CC56CCC(CC5)(CC6)NC(=O)
    [CH]7COCCN7)nc(C)c4C3; Cc1cc(c2cnn(c2n1)
    C)N3CCc4c(c(nn4CC56CCC(CC5)(CC6)NC(=O)[C
    @@H]7COCCN7)C)C3; Cn1ncc2c(cc(C)nc12)N3C
    Cc4n(CC56CCC(CC5)(CC6)NC(=O)[C@@H]7COCCN
    7)nc(C)c4C3    		 (3~{S})-~{N}-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]morpholine-3-carboxamide
    42989
    YHI    		 2 C23 H31 N3 O5 InChI=1S/C23H31N3O5/c1-23
    (2)17-11-26(22(30)31-13-1
    4-6-4-3-5-7-14)19(18(17)2
    3)21(29)25-16(12-27)10-15
    -8-9-24-20(15)28/h3-7,15-
    19,27H,8-13H2,1-2H3,(H,24
    ,28)(H,25,29)/t15-,16-,17
    -,18-,19-/m0/s1;
    KXNVRILCTPCDNL-VMXHOPILSA-N    		 O=C1NCCC1CC(CO)NC(=O)C1C2C(CN1C(=O)OCc1c
    cccc1)C2(C)C; CC1(C)[CH]2CN([CH]([CH]12)
    C(=O)N[CH](CO)C[CH]3CCNC3=O)C(=O)OCc4ccc
    cc4; CC1(C2C1C(N(C2)C(=O)OCc3ccccc3)C(=O
    )NC(CC4CCNC4=O)CO)C; CC1([C@@H]2[C@H]1[C
    @H](N(C2)C(=O)OCc3ccccc3)C(=O)N[C@@H](C[
    C@@H]4CCNC4=O)CO)C; CC1(C)[C@H]2CN([C@@H
    ]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CCNC3=
    O)C(=O)OCc4ccccc4    		 benzyl (1R,2S,5S)-2-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
    42990
    YHJ    		 1 C23 H31 N3 O5 InChI=1S/C23H31N3O5/c27-1
    3-18(11-16-9-10-24-21(16)
    28)25-22(29)20-19-8-4-7-1
    7(19)12-26(20)23(30)31-14
    -15-5-2-1-3-6-15/h1-3,5-6
    ,16-20,27H,4,7-14H2,(H,24
    ,28)(H,25,29)/t16-,17-,18
    -,19-,20-/m0/s1;
    BQHAUUUZCGWWEE-HVTWWXFQSA-N    		 c1ccc(cc1)COC(=O)N2CC3CCCC3C2C(=O)NC(CC4
    CCNC4=O)CO; OC[C@H](C[C@@H]1CCNC1=O)NC(=
    O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)OCc4cccc
    c4; OC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]
    3CCC[CH]3CN2C(=O)OCc4ccccc4; O=C1NCCC1CC
    (CO)NC(=O)C1C2CCCC2CN1C(=O)OCc1ccccc1; c
    1ccc(cc1)COC(=O)N2C[C@@H]3CCCC3[C@H]2C(=
    O)N[C@@H](C[C@@H]4CCNC4=O)CO    		 benzyl (1S,3aR,6aS)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate
    42991
    YHK    		 6 C13 H18 N5 O7 P InChI=1S/C13H18N5O7P/c14-
    11-8-12(16-4-15-11)18(5-1
    7-8)13-10(20)9(19)7(24-13
    )3-23-26(21,22)25-6-1-2-6
    /h4-7,9-10,13,19-20H,1-3H
    2,(H,21,22)(H2,14,15,16)/
    t7-,9-,10-,13-/m1/s1;
    FJCZQSQASCNEEZ-QYVSTXNMSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    C4CC4)O)O)N; O=P(O)(OC1CC1)OCC1OC(n2cnc3
    c(N)ncnc32)C(O)C1O; c1nc(c2c(n1)n(cn2)[C
    @H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC4
    CC4)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO
    [P](O)(=O)OC4CC4)[CH](O)[CH]3O; Nc1ncnc2
    n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC4CC4
    )[C@@H](O)[C@H]3O    		 5'-O-[(R)-(cyclopropyloxy)(hydroxy)phosphoryl]adenosine
    42992
    YHL
    CHEMBL61636
    ZINC000000000751    		 2 C19 H27 N O3 InChI=1S/C19H27NO3/c1-12(
    2)7-14-11-20-6-5-13-8-18(
    22-3)19(23-4)9-15(13)16(2
    0)10-17(14)21/h8-9,12,14,
    16H,5-7,10-11H2,1-4H3/t14
    -,16-/m1/s1;
    MKJIEFSOBYUXJB-GDBMZVCRSA-N    		 COc1cc2CCN3C[C@@H](CC(C)C)C(=O)C[C@@H]3c
    2cc1OC; CC(C)C[C@@H]1CN2CCc3cc(c(cc3[C@H
    ]2CC1=O)OC)OC; COc1cc2CCN3C[CH](CC(C)C)C
    (=O)C[CH]3c2cc1OC; CC(C)CC1CN2CCc3cc(c(c
    c3C2CC1=O)OC)OC; CC(C)CC1CN2CCc3cc(OC)c(
    OC)cc3C2CC1=O    		 tetrabenazine;
    (3R,5R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one
    42993
    YHM
    ZINC000000608101    		 1 C16 H13 Cl3 N2 O S InChI=1S/C16H13Cl3N2OS/c1
    7-12-1-2-13(14(18)7-12)15
    (8-21-5-4-20-10-21)22-9-1
    1-3-6-23-16(11)19/h1-7,10
    ,15H,8-9H2/t15-/m1/s1;
    QXHHHPZILQDDPS-OAHLLOKOSA-N    		 Clc1ccc([C@@H](Cn2ccnc2)OCc3ccsc3Cl)c(Cl
    )c1; c1cc(c(cc1Cl)Cl)C(Cn2ccnc2)OCc3ccsc
    3Cl; Clc1ccc([CH](Cn2ccnc2)OCc3ccsc3Cl)c
    (Cl)c1; Clc1sccc1COC(Cn1ccnc1)c1ccc(Cl)c
    c1Cl; c1cc(c(cc1Cl)Cl)[C@@H](Cn2ccnc2)OC
    c3ccsc3Cl    		 (S)-Tioconazole;
    1-[(2S)-2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
    42994
    YHO
    CHEMBL268037
    ZINC000026000076    		 1 C5 H11 N O3 InChI=1S/C5H11NO3/c6-2-1-
    3(7)5(9)4(2)8/h2-5,7-9H,1
    ,6H2/t2-,3+,4-,5+/m1/s1;
    UUKWSEIZIMUXPU-LECHCGJUSA-N    		 N[C@@H]1C[C@H](O)[C@H](O)[C@@H]1O; N[CH]
    1C[CH](O)[CH](O)[CH]1O; OC1CC(N)C(O)C1O;
    C1C(C(C(C1O)O)O)N; C1[C@H]([C@H]([C@H](
    [C@H]1O)O)O)N    		 (1S,2S,3R,4R)-4-aminocyclopentane-1,2,3-triol
    42995
    YHP
    CHEMBL4876194    		 1 C29 H25 F4 N5 O2 InChI=1S/C29H25F4N5O2/c1-
    2-37-27-24(22(16-34)36-38
    (27)21-9-4-3-5-10-21)23(1
    7-11-13-20(30)14-12-17)25
    (28(37)40)35-26(39)18-7-6
    -8-19(15-18)29(31,32)33/h
    3-15,23,25H,2,16,34H2,1H3
    ,(H,35,39)/t23-,25-/m0/s1;
    QEHZKPQZGREGTJ-ZCYQVOJMSA-N    		 CCN1c2c(c(nn2c3ccccc3)CN)[C@@H]([C@@H](C
    1=O)NC(=O)c4cccc(c4)C(F)(F)F)c5ccc(cc5)F
    ; CCN1C(=O)[CH](NC(=O)c2cccc(c2)C(F)(F)F
    )[CH](c3ccc(F)cc3)c4c(CN)nn(c5ccccc5)c14
    ; CCN1C(=O)[C@@H](NC(=O)c2cccc(c2)C(F)(F
    )F)[C@@H](c3ccc(F)cc3)c4c(CN)nn(c5ccccc5
    )c14; FC(F)(F)c1cccc(c1)C(=O)NC1C(=O)N(C
    C)c2c(C1c1ccc(F)cc1)c(nn2c1ccccc1)CN; CC
    N1c2c(c(nn2c3ccccc3)CN)C(C(C1=O)NC(=O)c4
    cccc(c4)C(F)(F)F)c5ccc(cc5)F    		 N-[(4S,5S)-3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
    42996
    YHQ    		 9 C13 H20 N5 O7 P InChI=1S/C13H20N5O7P/c1-6
    (2)25-26(21,22)23-3-7-9(1
    9)10(20)13(24-7)18-5-17-8
    -11(14)15-4-16-12(8)18/h4
    -7,9-10,13,19-20H,3H2,1-2
    H3,(H,21,22)(H2,14,15,16)
    /t7-,9-,10-,13-/m1/s1;
    UCVFYZHKFZWYCU-QYVSTXNMSA-N    		 CC(C)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]
    1O)n2cnc3c(N)ncnc23; CC(C)O[P](O)(=O)OC[
    C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)n
    cnc23; CC(C)OP(=O)(O)OCC1C(C(C(O1)n2cnc3
    c2ncnc3N)O)O; CC(C)OP(=O)(O)OC[C@@H]1[C@
    H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; C
    C(C)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O
    )C1O    		 5'-O-{(R)-hydroxy[(propan-2-yl)oxy]phosphoryl}adenosine
    42997
    YHR
    CHEMBL772
    DB00206
    ZINC000003938746    		 12 C33 H40 N2 O9 InChI=1S/C33H40N2O9/c1-38
    -19-7-8-20-21-9-10-35-16-
    18-13-27(44-32(36)17-11-2
    5(39-2)30(41-4)26(12-17)4
    0-3)31(42-5)28(33(37)43-6
    )22(18)15-24(35)29(21)34-
    23(20)14-19/h7-8,11-12,14
    ,18,22,24,27-28,31,34H,9-
    10,13,15-16H2,1-6H3/t18-,
    22+,24-,27-,28+,31+/m1/s1;
    QEVHRUUCFGRFIF-MDEJGZGSSA-N    		 COc1ccc2c(c1)[nH]c3c2CCN4[C@@H]3C[C@H]5[
    C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)
    OC(=O)c6cc(c(c(c6)OC)OC)OC; CO[C@H]1[C@@
    H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C
    @H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC
    )c(OC)c(OC)c6; COc1ccc2c(c1)[nH]c3c2CCN4
    C3CC5C(C4)CC(C(C5C(=O)OC)OC)OC(=O)c6cc(c
    (c(c6)OC)OC)OC; CO[CH]1[CH](C[CH]2CN3CCc
    4c([nH]c5cc(OC)ccc45)[CH]3C[CH]2[CH]1C(=
    O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6; COc1cc(
    cc(OC)c1OC)C(=O)OC1CC2CN3CCc4c5ccc(OC)cc
    5[NH]c4C3CC2C(C1OC)C(=O)OC    		 reserpine;
    methyl (4R)-11,17beta-dimethoxy-18beta-[(3,4,5-trimethoxybenzoyl)oxy]-3beta,20alpha-yohimban-16beta-carboxylate
    42998
    YHT    		 9 C13 H16 N5 O7 P InChI=1S/C13H16N5O7P/c1-2
    -3-23-26(21,22)24-4-7-9(1
    9)10(20)13(25-7)18-6-17-8
    -11(14)15-5-16-12(8)18/h1
    ,5-7,9-10,13,19-20H,3-4H2
    ,(H,21,22)(H2,14,15,16)/t
    7-,9-,10-,13-/m1/s1;
    JGOCYNVVFDYFDU-QYVSTXNMSA-N    		 C#CCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H]
    (O1)n2cnc3c2ncnc3N)O)O; O=P(O)(OCC#C)OCC
    1OC(n2cnc3c(N)ncnc32)C(O)C1O; C#CCOP(=O)
    (O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O; Nc1n
    cnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OCC#C
    )[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O
    [C@H](CO[P](O)(=O)OCC#C)[C@@H](O)[C@H]3O    		 5'-O-{(S)-hydroxy[(prop-2-yn-1-yl)oxy]phosphoryl}adenosine
    42999
    YHU    		 2 C7 H11 N3 O InChI=1S/C7H11N3O/c1-5(2)
    10-7(11)6-3-8-4-9-6/h3-5H
    ,1-2H3,(H,8,9)(H,10,11);
    OWYKHVLWBVIMNI-UHFFFAOYSA-N    		 CC(C)NC(=O)c1c[nH]cn1 ~{N}-propan-2-yl-1~{H}-imidazole-4-carboxamide
    43000
    YHV
    CHEMBL5091591    		 1 C22 H31 F N4 O3 S InChI=1S/C22H31FN4O3S/c1-
    14-7-8-19(23)18-12-20(25-
    21(14)18)22(28)24-15-5-4-
    6-16(11-15)27-10-9-17(13-
    27)26(2)31(3,29)30/h7-8,1
    2,15-17,25H,4-6,9-11,13H2
    ,1-3H3,(H,24,28)/t15-,16+
    ,17+/m1/s1;
    ZLVKIBLQXFILMA-IKGGRYGDSA-N    		 Fc1ccc(C)c2[NH]c(cc12)C(=O)NC1CCCC(C1)N1
    CCC(C1)N(C)S(C)(=O)=O; CN([CH]1CCN(C1)[C
    H]2CCC[CH](C2)NC(=O)c3[nH]c4c(C)ccc(F)c4
    c3)[S](C)(=O)=O; Cc1ccc(c2c1[nH]c(c2)C(=
    O)NC3CCCC(C3)N4CCC(C4)N(C)S(=O)(=O)C)F;
    CN([C@H]1CCN(C1)[C@H]2CCC[C@H](C2)NC(=O)
    c3[nH]c4c(C)ccc(F)c4c3)[S](C)(=O)=O; Cc1
    ccc(c2c1[nH]c(c2)C(=O)N[C@@H]3CCC[C@@H](
    C3)N4CC[C@@H](C4)N(C)S(=O)(=O)C)F    		 4-fluoro-N-[(1R,3S)-3-{(3S)-3-[(methanesulfonyl)(methyl)amino]pyrrolidin-1-yl}cyclohexyl]-7-methyl-1H-indole-2-carboxamide
    Reference:
    • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
    • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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