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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
    44201
    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
    44202
    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
    44203
    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
    44204
    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
    44205
    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
    44206
    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
    44207
    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
    44208
    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
    44209
    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
    44210
    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
    44211
    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
    44212
    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
    44213
    YHE    		 1 C18 H15 N O3 InChI=1S/C18H15NO3/c1-11-
    7-12(2)9-14(8-11)18-15-10
    -13(4-6-17(20)21)3-5-16(1
    5)19-22-18/h3-10H,1-2H3,(
    H,20,21)/b6-4+;
    GVBOPZONHGVWNG-GQCTYLIASA-N    		 O=C(O)/C=C/c1cc2c(onc2cc1)c1cc(C)cc(C)c1
    ; Cc1cc(cc(c1)c2c3cc(ccc3no2)C=CC(=O)O)C
    ; Cc1cc(C)cc(c1)c2onc3ccc(/C=C/C(O)=O)cc
    23; Cc1cc(C)cc(c1)c2onc3ccc(C=CC(O)=O)cc
    23; Cc1cc(cc(c1)c2c3cc(ccc3no2)/C=C/C(=O
    )O)C    		 (2E)-3-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid
    44214
    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
    44215
    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
    44216
    YHH    		 1 C19 H17 N O3 InChI=1S/C19H17NO3/c1-10-
    5-11(2)7-13(6-10)18-16-8-
    12(3-4-17(16)20-23-18)14-
    9-15(14)19(21)22/h3-8,14-
    15H,9H2,1-2H3,(H,21,22)/t
    14-,15+/m1/s1;
    OCHGSHIMNGIHKA-CABCVRRESA-N    		 Cc1cc(C)cc(c1)c2onc3ccc(cc23)[CH]4C[CH]4
    C(O)=O; O=C(O)C1CC1c1cc2c(onc2cc1)c1cc(C
    )cc(C)c1; Cc1cc(cc(c1)c2c3cc(ccc3no2)C4C
    C4C(=O)O)C; Cc1cc(C)cc(c1)c2onc3ccc(cc23
    )[C@H]4C[C@@H]4C(O)=O; Cc1cc(cc(c1)c2c3c
    c(ccc3no2)[C@H]4C[C@@H]4C(=O)O)C    		 (1S,2S)-2-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]cyclopropane-1-carboxylic acid
    44217
    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
    44218
    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
    44219
    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
    44220
    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
    44221
    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
    44222
    YHN    		 1 C16 H13 N O3 InChI=1S/C16H13NO3/c1-9-5
    -10(2)7-12(6-9)15-13-8-11
    (16(18)19)3-4-14(13)17-20
    -15/h3-8H,1-2H3,(H,18,19);
    QBHYQWOHSDLSMR-UHFFFAOYSA-N    		 Cc1cc(cc(c1)c2c3cc(ccc3no2)C(=O)O)C; O=C
    (O)c1cc2c(onc2cc1)c1cc(C)cc(C)c1; Cc1cc(
    C)cc(c1)c2onc3ccc(cc23)C(O)=O    		 3-(3,5-dimethylphenyl)-2,1-benzoxazole-5-carboxylic acid
    44223
    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
    44224
    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
    44225
    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
    44226
    YHR
    CHEMBL772
    DB00206
    ZINC000003938746    		 13 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
    44227
    YHS    		 1 C16 H13 N5 O InChI=1S/C16H13N5O/c1-9-5
    -10(2)7-12(6-9)15-13-8-11
    (16-17-20-21-18-16)3-4-14
    (13)19-22-15/h3-8H,1-2H3,
    (H,17,18,20,21);
    PYDRHRMQZGFNTG-UHFFFAOYSA-N    		 Cc1cc(cc(C)c1)c1onc2ccc(cc12)c1nnn[NH]1;
    Cc1cc(cc(c1)c2c3cc(ccc3no2)c4[nH]nnn4)C
    ; Cc1cc(C)cc(c1)c2onc3ccc(cc23)c4[nH]nnn
    4    		 (5P)-3-(3,5-dimethylphenyl)-5-(1H-tetrazol-5-yl)-2,1-benzoxazole
    44228
    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
    44229
    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
    44230
    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
    44231
    YHW    		 1 C14 H9 N5 O InChI=1S/C14H9N5O/c1-2-4-
    9(5-3-1)13-11-8-10(14-15-
    18-19-16-14)6-7-12(11)17-
    20-13/h1-8H,(H,15,16,18,1
    9);
    QREZWQBEFHLIQN-UHFFFAOYSA-N    		 [nH]1nnnc1c2ccc3noc(c4ccccc4)c3c2; c1c(c
    cc2noc(c12)c1ccccc1)c1nnn[NH]1; c1ccc(cc
    1)c2c3cc(ccc3no2)c4[nH]nnn4    		 (5P)-3-phenyl-5-(1H-tetrazol-5-yl)-2,1-benzoxazole
    44232
    YHX
    CHEMBL127655
    ZINC000001529664    		 1 C9 H6 N2 O3 InChI=1S/C9H6N2O3/c12-10-
    6-5-9(11(13)14)7-3-1-2-4-
    8(7)10/h1-6H;
    YHQDZJICGQWFHK-UHFFFAOYSA-N    		 c1ccc2c(c1)c(cc[n+]2[O-])[N+](=O)[O-]; [
    O-][N+](=O)c2c1c(cccc1)[n+]([O-])cc2; [O
    -][N+](=O)c1cc[n+]([O-])c2ccccc12    		 4-NITROQUINOLINE 1-OXIDE
    44233
    YHY
    CHEMBL5076615    		 1 C23 H27 F N4 O InChI=1S/C23H27FN4O/c1-15
    -7-8-20(24)19-14-21(26-22
    (15)19)23(29)25-16-5-4-6-
    18(13-16)28-11-9-17(10-12
    -28)27(2)3/h4-8,13-14,17,
    26H,9-12H2,1-3H3,(H,25,29
    );
    GBIAQCRLFDZGOQ-UHFFFAOYSA-N    		 Cc1ccc(c2c1[nH]c(c2)C(=O)Nc3cccc(c3)N4CC
    C(CC4)N(C)C)F; Fc1ccc(C)c2[NH]c(cc12)C(=
    O)Nc1cc(ccc1)N1CCC(CC1)N(C)C; CN(C)C1CCN
    (CC1)c2cccc(NC(=O)c3[nH]c4c(C)ccc(F)c4c3
    )c2    		 N-{3-[4-(dimethylamino)piperidin-1-yl]phenyl}-4-fluoro-7-methyl-1H-indole-2-carboxamide
    44234
    YHZ    		 1 C11 H21 N4 O12 P3 InChI=1S/C11H21N4O12P3/c1
    2-11-6(1-13-4-15-11)14-2-
    7-9(16)10(17)8(26-7)3-25-
    30(23,24)27-29(21,22)5-28
    (18,19)20/h1,4,7-10,14,16
    -17H,2-3,5H2,(H,21,22)(H,
    23,24)(H2,12,13,15)(H2,18
    ,19,20)/t7-,8+,9-,10+/m0/
    s1;
    KVTJTUTWTFKEKT-QCLAVDOMSA-N    		 O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC1OC(CNc2cn
    cnc2N)C(O)C1O; c1c(c(ncn1)N)NC[C@H]2[C@@
    H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(CP(=
    O)(O)O)O)O)O; c1c(c(ncn1)N)NCC2C(C(C(O2)
    COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O; Nc1nc
    ncc1NC[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(
    =O)C[P](O)(O)=O)[C@@H](O)[C@H]2O; Nc1ncn
    cc1NC[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)C
    [P](O)(O)=O)[CH](O)[CH]2O    		 1-[(4-aminopyrimidin-5-yl)amino]-2,5-anhydro-1-deoxy-6-O-[(S)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]-D-allitol
    44235
    YI0
    CHEMBL454733
    ZINC000040380033    		 1 C15 H11 Cl N2 O3 S InChI=1S/C15H11ClN2O3S/c1
    -21-9-4-2-8(3-5-9)15-14(1
    7-18-22-15)10-6-11(16)13(
    20)7-12(10)19/h2-7,19-20H
    ,1H3;
    FHKZHOZHULTQJI-UHFFFAOYSA-N    		 COc1ccc(cc1)c2snnc2c3cc(Cl)c(O)cc3O; COc
    1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl; Clc3
    c(O)cc(O)c(c1nnsc1c2ccc(OC)cc2)c3    		 4-CHLORO-6-[5-(4-METHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]BENZENE-1,3-DIOL
    44236
    YI1    		 1 C14 H15 F2 N O4 P InChI=1S/C14H14F2NO4P/c15
    -14(16,22(18,19)20)13-3-1
    -2-12(8-13)11-6-4-10(5-7-
    11)9-21-17/h1-8H,9H2,17H3
    ,(H-,18,19,20)/p+1;
    FWYIUZIHUWHORI-UHFFFAOYSA-O    		 c1cc(cc(c1)C(F)(F)P(=O)(O)O)c2ccc(cc2)CO
    [NH3+]; [NH3+]OCc1ccc(cc1)c2cccc(c2)C(F)
    (F)[P](O)(O)=O    		 [4-[3-(DIFLUORO-PHOSPHONO-METHYL)PHENYL]PHENYL]METHOXYAZANIUM
    44237
    YI2
    CHEMBL511300    		 1 C28 H44 O4 S InChI=1S/C28H44O4S/c1-5-2
    8(32,6-2)18-33-19(3)23-11
    -12-24-21(8-7-14-27(23,24
    )4)10-9-20-16-25(30)22(13
    -15-29)26(31)17-20/h9-11,
    13,19,24-26,29-32H,5-8,12
    ,14-18H2,1-4H3/b20-9-,21-
    10+,22-13-/t19-,24-,25+,2
    6+,27+/m0/s1;
    PIRFBNFXEQEXIT-NSHLMRFWSA-N    		 CCC(CC)(CSC(C)C1=CCC2C1(CCCC2=CC=C3CC(C(
    =CCO)C(C3)O)O)C)O; CCC(O)(CC)CS[CH](C)C1
    =CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=CCO
    )[CH](O)C3; CCC(O)(CC)CS[C@@H](C)C1=CC[C
    @H]2/C(CCC[C@]12C)=C/C=C3C[C@@H](O)C(=CC
    O)[C@H](O)C3; CCC(CC)(CS[C@@H](C)C1=CC[C
    @@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=CCO)
    [C@@H](C3)O)O)C)O; OC3C(=C\CO)\C(O)C/C(=
    C\C=C1/CCCC2(C(=CCC12)C(SCC(O)(CC)CC)C)C
    )C3    		 (1R,2E,3R,5Z,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol
    44238
    YI3
    ZINC000095921207    		 1 C30 H52 O3 InChI=1S/C30H52O3/c1-6-7-
    10-23-15-17-30(5)27(21(2)
    9-8-16-29(3,4)33)13-14-28
    (30)26(23)12-11-22-18-24(
    31)20-25(32)19-22/h11-12,
    21,23-25,27-28,31-33H,6-1
    0,13-20H2,1-5H3/b26-12+/t
    21-,23-,24-,25-,27-,28+,3
    0-/m1/s1;
    HGPWGYLACPHOSW-ZOBUFXTASA-N    		 CCCC[C@@H]\1CC[C@]2([C@H](/C1=C/C=C3C[C@
    H](C[C@@H](C3)O)O)CC[C@@H]2[C@H](C)CCCC(
    C)(C)O)C; OC3CC(=C/C=C1\C(CCCC)CCC2(C)C(
    C(C)CCCC(O)(C)C)CCC12)\CC(O)C3; CCCC[C@@
    H]1CC[C@]2(C)[C@H](CC[C@H]2/C1=C/[CH]=[C
    @@]3C[C@@H](O)[CH2][C@H](O)C3)[C@H](C)CC
    CC(C)(C)O; CCCC[CH]1CC[C]2(C)[CH](CC[CH]
    2C1=C[CH]=[C]3C[CH](O)[CH2][CH](O)C3)[CH
    ](C)CCCC(C)(C)O; CCCCC1CCC2(C(C1=CC=C3CC
    (CC(C3)O)O)CCC2C(C)CCCC(C)(C)O)C    		 (1R,3R,7E,9beta,17beta)-9-butyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol
    44239
    YI4
    CHEMBL2426446    		 1 C31 H50 O4 InChI=1S/C31H50O4/c1-6-8-
    23-14-17-31(5)26(21(2)9-7
    -16-30(3,4)35)12-13-27(31
    )24(23)11-10-22-19-28(33)
    25(15-18-32)29(34)20-22/h
    6,10-11,15,21,23,26-29,32
    -35H,1,7-9,12-14,16-20H2,
    2-5H3/b22-10-,24-11+,25-1
    5+/t21-,23-,26-,27+,28-,2
    9-,31-/m1/s1;
    VQPYCEUJPLIUFQ-ZVOFGSMJSA-N    		 OC3C(=C\CO)\C(O)C\C(=C\C=C1/C(C/C=C)CCC2
    (C)C(C(C)CCCC(O)(C)C)CCC12)C3; C[C@H](CC
    CC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CC[C@H]
    (/C2=C\C=C3C[C@H](C(=CCO)[C@@H](C3)O)O)C
    C=C)C; C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(=
    CC=C3C[CH](O)C(=CCO)[CH](O)C3)[CH](CC[C]
    12C)CC=C; C[C@H](CCCC(C)(C)O)[C@H]1CC[C@
    H]2/C(=C/C=C3C[C@@H](O)C(=CCO)[C@H](O)C3
    )[C@@H](CC[C@]12C)CC=C; CC(CCCC(C)(C)O)C
    1CCC2C1(CCC(C2=CC=C3CC(C(=CCO)C(C3)O)O)C
    C=C)C    		 (1R,2Z,3R,5E,7E,9beta,17beta)-2-(2-hydroxyethylidene)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9-(prop-2-en-1-yl)-9,10-secoestra-5,7-diene-1,3-diol
    44240
    YI5
    CHEMBL515048
    ZINC000040848155    		 1 C16 H13 Cl N2 O4 S InChI=1S/C16H13ClN2O4S/c1
    -22-13-4-3-8(5-14(13)23-2
    )16-15(18-19-24-16)9-6-10
    (17)12(21)7-11(9)20/h3-7,
    20-21H,1-2H3;
    UTWGFIMJBOZKAO-UHFFFAOYSA-N    		 COc1ccc(cc1OC)c2c(nns2)c3cc(c(cc3O)O)Cl;
    COc1ccc(cc1OC)c2snnc2c3cc(Cl)c(O)cc3O    		 4-CHLORO-6-[5-(3,4-DIMETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]BENZENE-1,3-DIOL
    44241
    YI6
    ZINC000000225417    		 7 C10 H12 O3 InChI=1S/C10H12O3/c1-2-13
    -9-5-3-8(4-6-9)7-10(11)12
    /h3-6H,2,7H2,1H3,(H,11,12
    );
    ZVVWZNFSMIFGEP-UHFFFAOYSA-N    		 CCOc1ccc(cc1)CC(=O)O; CCOc1ccc(CC(O)=O)c
    c1    		 2-(4-ethoxyphenyl)ethanoic acid
    44242
    YI7    		 1 C39 H44 Cl F N4 O5 InChI=1S/C39H44ClFN4O5/c1
    -3-31-35-34-30(40)14-13-2
    9-28(9-7-21-49-32-10-6-8-
    25-24-26(41)11-12-27(25)3
    2)38(39(46)47)45(37(29)34
    )16-4-5-20-50-33(36(35)42
    -43(31)2)15-17-44-18-22-4
    8-23-19-44/h6,8,10-14,24,
    33H,3-5,7,9,15-23H2,1-2H3
    ,(H,46,47)/t33-/m1/s1;
    RQXSLNDYCDRXAC-MGBGTMOVSA-N    		 CCc1c-2c(nn1C)[C@H](OCCCCn3c4c2c(ccc4c(c
    3C(=O)O)CCCOc5cccc6c5ccc(c6)F)Cl)CCN7CCO
    CC7; CCc1n(C)nc2[C@@H](CCN3CCOCC3)OCCCCn
    4c(C(O)=O)c(CCCOc5cccc6cc(F)ccc56)c7ccc(
    Cl)c(c47)c12; CCc1c-2c(nn1C)C(OCCCCn3c4c
    2c(ccc4c(c3C(=O)O)CCCOc5cccc6c5ccc(c6)F)
    Cl)CCN7CCOCC7; CCc1n(C)nc2[CH](CCN3CCOCC
    3)OCCCCn4c(C(O)=O)c(CCCOc5cccc6cc(F)ccc5
    6)c7ccc(Cl)c(c47)c12; Fc1ccc2c(c1)cccc2O
    CCCc1c2ccc(Cl)c3c4c(CC)n(C)nc4C(CCN4CCOC
    C4)OCCCCn(c1C(=O)O)c23    		 (3aM,9S,15R)-4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1-yl)oxy]propyl}-2-methyl-15-[2-(morpholin-4-yl)ethyl]-2,10,11,12,13,15-hexahydropyrazolo[4',3':9,10][1,6]oxazacycloundecino[8,7,6-hi]indole-8-carboxylic acid
    44243
    YI8    		 1 C15 H8 F3 N5 O InChI=1S/C15H8F3N5O/c16-1
    5(17,18)10-4-1-8(2-5-10)1
    3-11-7-9(14-19-22-23-20-1
    4)3-6-12(11)21-24-13/h1-7
    H,(H,19,20,22,23);
    JAPDOBATQZBKTD-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(cc1)c1onc2ccc(cc12)c1nnn[N
    H]1; FC(F)(F)c1ccc(cc1)c2onc3ccc(cc23)c4
    [nH]nnn4; c1cc(ccc1c2c3cc(ccc3no2)c4[nH]
    nnn4)C(F)(F)F    		 (5M)-5-(1H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole
    44244
    YI9    		 1 C12 H21 N3 O2 InChI=1S/C12H21N3O2/c1-2-
    3-4-5-6-7-8-13-10-9-11(16
    )15-12(17)14-10/h2-9H2,1H
    3,(H2,13,14,15,16,17);
    PNPWQWFLXGGIRQ-UHFFFAOYSA-N    		 CCCCCCCCNC1=NC(=O)NC(=O)C1; O=C1N=C(NCCC
    CCCCC)CC(=O)N1    		 6-(octylamino)pyrimidine-2,4(3H,5H)-dione
    44245
    YIA    		 8 C35 H39 F2 N4 O3 InChI=1S/C35H39F2N4O3/c1-
    41(23-5-8-27-6-3-2-4-7-27
    )24-21-39(22-25-41)35(43)
    40(31-15-13-30(37)14-16-3
    1)26-32-17-18-33(44-32)34
    (42)38-20-19-28-9-11-29(3
    6)12-10-28/h2-4,6-7,9-18H
    ,5,8,19-26H2,1H3,(H,38,42
    );
    XIDHOMHZHFMUIP-UHFFFAOYSA-N    		 C[N]1(CCCc2ccccc2)CCN(CC1)C(=O)N(Cc3oc(c
    c3)C(=O)NCCc4ccc(F)cc4)c5ccc(F)cc5; C[N]
    1(CCN(CC1)C(=O)N(Cc2ccc(o2)C(=O)NCCc3ccc
    (cc3)F)c4ccc(cc4)F)CCCc5ccccc5    		 ~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-methyl-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide
    44246
    YIB    		 1 C15 H8 F3 N5 O2 InChI=1S/C15H8F3N5O2/c16-
    15(17,18)24-10-4-1-8(2-5-
    10)13-11-7-9(14-19-22-23-
    20-14)3-6-12(11)21-25-13/
    h1-7H,(H,19,20,22,23);
    OPRMMWAPDMWRES-UHFFFAOYSA-N    		 FC(F)(F)Oc1ccc(cc1)c1onc2ccc(cc12)c1nnn[
    NH]1; FC(F)(F)Oc1ccc(cc1)c2onc3ccc(cc23)
    c4[nH]nnn4; c1cc(ccc1c2c3cc(ccc3no2)c4[n
    H]nnn4)OC(F)(F)F    		 (5P)-5-(1H-tetrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-2,1-benzoxazole
    44247
    YIC    		 2 C23 H32 N2 O4 InChI=1S/C23H32N2O4/c26-2
    1(14-13-17-8-4-5-9-17)25-
    15-7-6-12-20(25)22(27)24-
    19(23(28)29)16-18-10-2-1-
    3-11-18/h1-3,10-11,17,19-
    20H,4-9,12-16H2,(H,24,27)
    (H,28,29)/t19-,20-/m0/s1;
    PJAVAHBDHYDQSB-PMACEKPBSA-N    		 c1ccc(cc1)CC(C(=O)O)NC(=O)C2CCCCN2C(=O)C
    CC3CCCC3; OC(=O)[C@H](Cc1ccccc1)NC(=O)[C
    @@H]2CCCCN2C(=O)CCC3CCCC3; c1ccc(cc1)C[C
    @@H](C(=O)O)NC(=O)[C@@H]2CCCCN2C(=O)CCC3
    CCCC3; OC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2C
    CCCN2C(=O)CCC3CCCC3    		 (2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
    44248
    YID    		 1 C34 H42 N4 O3 InChI=1S/C34H42N4O3/c1-21
    -32(22(2)41-36-21)23-13-1
    8-29-28(19-23)35-33(38(29
    )25-14-16-27(40-6)17-15-2
    5)30-11-8-12-31(39)37(30)
    26-10-7-9-24(20-26)34(3,4
    )5/h7,9-10,13,18-20,25,27
    ,30H,8,11-12,14-17H2,1-6H
    3/t25-,27+,30-/m0/s1;
    AITZELJGZIFAPE-NSROOHRNSA-N    		 Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3c3cc(ccc3
    )C(C)(C)C)n(C3CCC(OC)CC3)c2cc1; CO[CH]1C
    C[CH](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C
    H]5CCCC(=O)N5c6cccc(c6)C(C)(C)C; Cc1c(c(
    on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H
    ]5CCCC(=O)N5c6cccc(c6)C(C)(C)C; Cc1c(c(o
    n1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5CCCC
    (=O)N5c6cccc(c6)C(C)(C)C; CO[C@@H]1CC[C@
    @H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@
    H]5CCCC(=O)N5c6cccc(c6)C(C)(C)C    		 (6S)-1-(3-tert-butylphenyl)-6-{(5P)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}piperidin-2-one
    44249
    YIE    		 1 C8 H6 Cl N4 InChI=1S/C8H6ClN4/c9-7-3-
    1-6(2-4-7)5-8-10-12-13-11
    -8/h1-4H,5H2/q-1;
    OWOYHKRGEMFARF-UHFFFAOYSA-N    		 Clc1ccc(Cc2[n-]nnn2)cc1; c1cc(ccc1Cc2[n-
    ]nnn2)Cl    		 5-[(4-chlorophenyl)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
    44250
    YIF
    CHEMBL785
    ZINC000000057480    		 1 C17 H21 N O3 InChI=1S/C17H21NO3/c1-12(
    17(21)14-4-8-16(20)9-5-14
    )18-11-10-13-2-6-15(19)7-
    3-13/h2-9,12,17-21H,10-11
    H2,1H3/t12-,17-/m0/s1;
    IOVGROKTTNBUGK-SJCJKPOMSA-N    		 CC(C(c1ccc(cc1)O)O)NCCc2ccc(cc2)O; C[C@@
    H]([C@@H](c1ccc(cc1)O)O)NCCc2ccc(cc2)O;
    C[CH](NCCc1ccc(O)cc1)[CH](O)c2ccc(O)cc2;
    C[C@H](NCCc1ccc(O)cc1)[C@H](O)c2ccc(O)c
    c2; OC(c1ccc(O)cc1)C(C)NCCc1ccc(O)cc1    		 4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol
    44251
    YIG    		 1 C20 H13 N5 O2 InChI=1S/C20H13N5O2/c1-2-
    4-15(5-3-1)26-16-9-6-13(7
    -10-16)19-17-12-14(20-21-
    24-25-22-20)8-11-18(17)23
    -27-19/h1-12H,(H,21,22,24
    ,25);
    RMVHXXZAXAMVLU-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2ccc(cc2)c3c4cc(ccc4no3)c5[n
    H]nnn5; [nH]1nnnc1c2ccc3noc(c4ccc(Oc5ccc
    cc5)cc4)c3c2; c1c(ccc2noc(c12)c1ccc(Oc2c
    cccc2)cc1)c1nnn[NH]1    		 (5P)-3-(4-phenoxyphenyl)-5-(1H-tetrazol-5-yl)-2,1-benzoxazole
    44252
    YIH    		 1 C8 H5 Cl2 N4 O InChI=1S/C8H5Cl2N4O/c9-6-
    2-1-5(3-7(6)10)15-4-8-11-
    13-14-12-8/h1-3H,4H2/q-1;
    XRNCVRGDXIBVNS-UHFFFAOYSA-N    		 c1cc(c(cc1OCc2n[n-]nn2)Cl)Cl; Clc1ccc(OC
    c2n[n-]nn2)cc1Cl    		 5-[[3,4-bis(chloranyl)phenoxy]methyl]-1,2,4-triaza-3-azanidacyclopenta-1,4-diene
    44253
    YII    		 1 C19 H18 N4 O2 S InChI=1S/C19H18N4O2S/c1-2
    2-17-9-14(26(2)25)6-7-15(
    17)16-10-21-23(19(24)18(1
    6)22)11-12-4-3-5-13(20)8-
    12/h3-10H,11,20H2,1-2H3/t
    26-/m1/s1;
    NJHOCORPIDXRKR-AREMUKBSSA-N    		 Cn1c2cc(ccc2c3C=NN(Cc4cccc(N)c4)C(=O)c13
    )[S@@](C)=O; CS(=O)c1cc2c(cc1)c1C=NN(Cc3
    cccc(N)c3)C(=O)c1n2C; Cn1c2cc(ccc2c3c1C(
    =O)N(N=C3)Cc4cccc(c4)N)S(=O)C; Cn1c2cc(c
    cc2c3C=NN(Cc4cccc(N)c4)C(=O)c13)[S](C)=O    		 3-[(3-aminophenyl)methyl]-5-methyl-7-[methyl(oxidanyl)-$l^{3}-sulfanyl]pyridazino[4,5-b]indol-4-one
    44254
    YIJ    		 2 C31 H39 N O6 InChI=1S/C31H39NO6/c1-20(
    37-26(34)21-7-5-4-6-8-21)
    23-11-12-30-24-10-9-22-17
    -29(35)14-13-27(22,2)31(2
    4,38-29)25(33)18-28(23,30
    )19-32(3)15-16-36-30/h4-8
    ,10-11,20,22,25,33,35H,9,
    12-19H2,1-3H3/t20-,22-,25
    -,27+,28+,29-,30+,31+/m1/
    s1;
    BQDUFJGPBNLKPK-UDTYFQFOSA-N    		 C[C@H](C1=CC[C@@]23[C@@]1(C[C@H]([C@@]45
    C2=CC[C@H]6[C@@]4(CC[C@](C6)(O5)O)C)O)CN
    (CCO3)C)OC(=O)c7ccccc7; CC(OC(=O)c1ccccc
    1)C1=CCC23OCCN(C)CC13CC(O)C13OC4(O)CC(CC
    =C12)C3(C)CC4; C[CH](OC(=O)c1ccccc1)C2=C
    C[C]34OCCN(C)C[C]23C[CH](O)[C]56O[C]7(O)
    CC[C]5(C)[CH](CC=C46)C7; CC(C1=CCC23C1(C
    C(C45C2=CCC6C4(CCC(C6)(O5)O)C)O)CN(CCO3)
    C)OC(=O)c7ccccc7; C[C@@H](OC(=O)c1ccccc1
    )C2=CC[C@@]34OCCN(C)C[C@@]23C[C@@H](O)[C
    @]56O[C@]7(O)CC[C@@]5(C)[C@H](CC=C46)C7    		 (1R)-1-[(5aR,7aR,9R,11aS,11bS,12R,13aR)-9,12-dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl benzoate
    44255
    YIK    		 1 C18 H14 N6 O2 InChI=1S/C18H14N6O2/c25-1
    8(10-4-5-10)19-13-3-1-2-1
    1(8-13)16-14-9-12(17-20-2
    3-24-21-17)6-7-15(14)22-2
    6-16/h1-3,6-10H,4-5H2,(H,
    19,25)(H,20,21,23,24);
    ZDYGRDMSDBGSHI-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)C2CC2)c3c4cc(ccc4no3)c5
    n[nH]nn5; O=C(Nc1cccc(c1)c1onc2ccc(cc12)
    c1n[NH]nn1)C1CC1; O=C(Nc1cccc(c1)c2onc3c
    cc(cc23)c4n[nH]nn4)C5CC5    		 N-{(3P)-3-[(5P)-5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopropanecarboxamide
    44256
    YIL    		 1 C30 H41 N7 O5 S InChI=1S/C30H41N7O5S/c1-1
    8(2)14-23(35-26(39)16-20-
    8-6-9-21(15-20)17-34-19(3
    )38)27(40)37-25(12-7-13-3
    3-29(31)32)30(41,42)28-36
    -22-10-4-5-11-24(22)43-28
    /h4-6,8-11,15,18,23,25,41
    -42H,7,12-14,16-17H2,1-3H
    3,(H,34,38)(H,35,39)(H,37
    ,40)(H4,31,32,33)/t23-,25
    -/m0/s1;
    PJRWAYIGCZNXHI-ZCYQVOJMSA-N    		 CC(=O)NCc1cccc(c1)CC(=O)NC(CC(C)C)C(=O)N
    C(CCCNC(=N)N)C(O)(O)c1nc2ccccc2s1; [H]/N
    =C(\N)/NCCC[C@@H](C(c1nc2ccccc2s1)(O)O)N
    C(=O)[C@H](CC(C)C)NC(=O)Cc3cccc(c3)CNC(=
    O)C; CC(C)CC(C(=O)NC(CCCNC(=N)N)C(c1nc2c
    cccc2s1)(O)O)NC(=O)Cc3cccc(c3)CNC(=O)C;
    CC(C)C[CH](NC(=O)Cc1cccc(CNC(C)=O)c1)C(=
    O)N[CH](CCCNC(N)=N)C(O)(O)c2sc3ccccc3n2;
    CC(C)C[C@H](NC(=O)Cc1cccc(CNC(C)=O)c1)C
    (=O)N[C@@H](CCCNC(N)=N)C(O)(O)c2sc3ccccc
    3n2    		 N~2~-{[3-(acetamidomethyl)phenyl]acetyl}-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1,1-dihydroxypentan-2-yl]-L-leucinamide
    44257
    YIN
    CHEMBL567426
    ZINC000002245670    		 1 C24 H16 Br2 N4 O InChI=1S/C24H16Br2N4O/c25
    -16-9-5-14(6-10-16)22-20-
    21(29-24-27-13-28-30(22)2
    4)18-3-1-2-4-19(18)31-23(
    20)15-7-11-17(26)12-8-15/
    h1-13,22-23H,(H,27,28,29)
    /t22-,23+/m0/s1;
    HNNGTASVWGJHBY-XZOQPEGZSA-N    		 c1ccc2c(c1)C3=C(C(N4C(=N3)NC=N4)c5ccc(cc
    5)Br)C(O2)c6ccc(cc6)Br; Brc1ccc(cc1)C2N6
    N=CNC6=NC4=C2C(Oc3ccccc34)c5ccc(Br)cc5;
    Brc1ccc(cc1)[C@H]2Oc3ccccc3C4=C2[C@@H](N
    5N=CNC5=N4)c6ccc(Br)cc6; c1ccc2c(c1)C3=C
    ([C@@H](N4C(=N3)NC=N4)c5ccc(cc5)Br)[C@H]
    (O2)c6ccc(cc6)Br; Brc1ccc(cc1)[CH]2Oc3cc
    ccc3C4=C2[CH](N5N=CNC5=N4)c6ccc(Br)cc6    		 (6R,7S)-6,7-bis(4-bromophenyl)-7,11-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine;
    chromenotriazolopyrimidine 1
    44258
    YIO
    ZINC000003873643    		 42 C6 H12 O5 S InChI=1S/C6H12O5S/c7-1-2-
    3(8)4(9)5(10)6(12)11-2/h2
    -10,12H,1H2/t2-,3+,4+,5-,
    6+/m1/s1;
    JUSMHIGDXPKSID-PHYPRBDBSA-N    		 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)S
    )O)O)O)O; C(C1C(C(C(C(O1)S)O)O)O)O; OC[C
    @H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@H]1O;
    OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1O    		 1-thio-beta-D-galactopyranose;
    (2R,3R,4S,5R,6S)-2-(HYDROXYMETHYL)-6-SULFANYL-OXANE-3,4,5-TRIOL;
    1-thio-beta-D-galactose;
    1-thio-D-galactose;
    1-thio-galactose
    44259
    YIP    		 2 C8 H6 Cl N4 O InChI=1S/C8H6ClN4O/c9-6-2
    -1-3-7(4-6)14-5-8-10-12-1
    3-11-8/h1-4H,5H2/q-1;
    YMQZGHUJRRCFAM-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)OCc2n[n-]nn2; Clc1cccc(OCc
    2n[n-]nn2)c1    		 5-[(3-chloranylphenoxy)methyl]-1,2,4-triaza-3-azanidacyclopenta-1,4-diene
    44260
    YIQ
    ZINC000095920525    		 1 C20 H19 N7 O InChI=1S/C20H19N7O/c1-11(
    26-27-20(21)22)13-3-5-16-
    14(8-13)9-18(25-16)19(28)
    24-15-4-2-12-6-7-23-17(12
    )10-15/h2-10,23,25H,1H3,(
    H,24,28)(H4,21,22,27)/b26
    -11+;
    STGJVWUQAFPAMH-KBKYJPHKSA-N    		 C/C(=N\NC(=N)N)/c1ccc2c(c1)cc([nH]2)C(=O
    )Nc3ccc4cc[nH]c4c3; CC(=NNC(=N)N)c1ccc2c
    (c1)cc([nH]2)C(=O)Nc3ccc4cc[nH]c4c3; O=C
    (c2cc1cc(\C(=N\NC(=[N@H])N)C)ccc1n2)Nc3c
    cc4c(c3)ncc4; CC(=N\NC(N)=N)/c1ccc2[nH]c
    (cc2c1)C(=O)Nc3ccc4cc[nH]c4c3; CC(=NNC(N
    )=N)c1ccc2[nH]c(cc2c1)C(=O)Nc3ccc4cc[nH]
    c4c3    		 (E)-5-(1-(2-CARBAMIMIDOYLHYDRAZONO)ETHYL)-N-(1H-INDOL-6-YL)-1H-INDOLE-2-CARBOXAMIDE
    44261
    YIR
    ZINC000095920501    		 1 C20 H19 N7 O3 InChI=1S/C20H19N7O3/c21-2
    0(22)26-25-15-5-1-3-11-9-
    13(7-8-14(11)15)23-19(28)
    16-10-12-4-2-6-17(27(29)3
    0)18(12)24-16/h2,4,6-10,2
    4H,1,3,5H2,(H,23,28)(H4,2
    1,22,26)/b25-15+;
    CFOWEKJDEFRRLQ-MFKUBSTISA-N    		 c1cc2cc([nH]c2c(c1)[N+](=O)[O-])C(=O)Nc3
    ccc4c(c3)CCCC4=NNC(=N)N; [H]/N=C(\N)/N/N
    =C/1\CCCc2c1ccc(c2)NC(=O)c3cc4cccc(c4[nH
    ]3)[N+](=O)[O-]; NC(=N)NN=C1CCCc2cc(NC(=
    O)c3[nH]c4c(cccc4[N+]([O-])=O)c3)ccc12;
    [O-][N+](=O)c1cccc2c1nc(c2)C(=O)Nc4ccc3\
    C(=N\NC(=[N@H])N)CCCc3c4; NC(=N)N/N=C/1C
    CCc2cc(NC(=O)c3[nH]c4c(cccc4[N+]([O-])=O
    )c3)ccc/12    		 (E)-N-(5-(2-CARBAMIMIDOYLHYDRAZONO)-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)-7-NITRO-1H-INDOLE-2-CARBOXAMIDE
    44262
    YIS
    CHEMBL1938400
    DB12138    		 1 C35 H34 Cl N7 O3 S2 InChI=1S/C35H34ClN7O3S2/c
    1-35(2,3)30-19-32(43(41-3
    0)23-12-14-27(45)26(36)18
    -23)38-34(46)37-20-22-8-4
    -6-10-28(22)48-24-13-15-3
    1-39-40-33(42(31)21-24)25
    -9-5-7-11-29(25)47-17-16-
    44/h4-15,18-19,21,44-45H,
    16-17,20H2,1-3H3,(H2,37,3
    8,46);
    VGEXRDWWPSGZDH-UHFFFAOYSA-N    		 CC(C)(C)c1cc(n(n1)c2ccc(c(c2)Cl)O)NC(=O)
    NCc3ccccc3Sc4ccc5nnc(n5c4)c6ccccc6SCCO;
    CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc3ccc4nnc(
    n4c3)c5ccccc5SCCO)n(n1)c6ccc(O)c(Cl)c6;
    Clc1c(O)ccc(c1)n2nc(cc2NC(=O)NCc6ccccc6S
    c5cn3c(nnc3c4ccccc4SCCO)cc5)C(C)(C)C    		 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)-1H-pyrazol-5-yl]-3-{2-[(3-{2-[(2-hydroxyethyl)sulfanyl]phenyl}[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]benzyl}urea
    44263
    YIT
    ZINC000095921189    		 1 C21 H24 N6 O2 InChI=1S/C21H24N6O2/c1-3-
    4-18(26-27-21(22)23)13-5-
    7-15(8-6-13)24-20(28)19-1
    2-14-11-16(29-2)9-10-17(1
    4)25-19/h5-12,25H,3-4H2,1
    -2H3,(H,24,28)(H4,22,23,2
    7)/b26-18+;
    IFLKHYHIUCIDRM-NLRVBDNBSA-N    		 CCC/C(=N\NC(=N)N)/c1ccc(cc1)NC(=O)c2cc3c
    c(ccc3[nH]2)OC; O=C(c2cc1cc(OC)ccc1n2)Nc
    3ccc(\C(=N\NC(=[N@H])N)CCC)cc3; CCCC(=N\
    NC(N)=N)/c1ccc(NC(=O)c2[nH]c3ccc(OC)cc3c
    2)cc1; CCCC(=NNC(=N)N)c1ccc(cc1)NC(=O)c2
    cc3cc(ccc3[nH]2)OC; CCCC(=NNC(N)=N)c1ccc
    (NC(=O)c2[nH]c3ccc(OC)cc3c2)cc1    		 N-{4-[(1E)-N-carbamimidoylbutanehydrazonoyl]phenyl}-5-methoxy-1H-indole-2-carboxamide
    44264
    YIU    		 1 C20 H18 N6 O2 InChI=1S/C20H18N6O2/c27-2
    0(12-4-1-2-5-12)21-15-7-3
    -6-13(10-15)18-16-11-14(1
    9-22-25-26-23-19)8-9-17(1
    6)24-28-18/h3,6-12H,1-2,4
    -5H2,(H,21,27)(H,22,23,25
    ,26);
    OFSLXIACVHOLTC-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)C2CCCC2)c3c4cc(ccc4no3)
    c5n[nH]nn5; O=C(Nc1cccc(c1)c1onc2ccc(cc1
    2)c1n[NH]nn1)C1CCCC1; O=C(Nc1cccc(c1)c2o
    nc3ccc(cc23)c4n[nH]nn4)C5CCCC5    		 N-{(3P)-3-[(5P)-5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopentanecarboxamide
    44265
    YIV
    CHEMBL45466
    ZINC000001687324    		 1 C5 H11 N O InChI=1S/C5H11NO/c1-2-3-4
    -6-5-7/h5H,2-4H2,1H3,(H,6
    ,7);
    QQGNLKJAIVSNCO-UHFFFAOYSA-N    		 CCCCNC=O; O=CNCCCC N-butylformamide
    44266
    YIW
    CHEMBL1938736
    ZINC000073223569    		 1 C30 H33 N7 O S InChI=1S/C30H33N7OS/c1-20
    (2)28-34-33-26-16-15-23(1
    9-36(26)28)39-24-14-10-9-
    11-21(24)18-31-29(38)32-2
    7-17-25(30(3,4)5)35-37(27
    )22-12-7-6-8-13-22/h6-17,
    19-20H,18H2,1-5H3,(H2,31,
    32,38);
    GQJUPNKTYNFBRZ-UHFFFAOYSA-N    		 O=C(Nc2cc(nn2c1ccccc1)C(C)(C)C)NCc5ccccc
    5Sc3cn4c(nnc4cc3)C(C)C; CC(C)c1nnc2ccc(S
    c3ccccc3CNC(=O)Nc4cc(nn4c5ccccc5)C(C)(C)
    C)cn12; CC(C)c1nnc2n1cc(cc2)Sc3ccccc3CNC
    (=O)Nc4cc(nn4c5ccccc5)C(C)(C)C    		 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea
    44267
    YIX
    CHEMBL1938764
    ZINC000003986364    		 1 C19 H23 N5 O S InChI=1S/C19H23N5OS/c1-4-
    20-19(25)21-11-14-7-5-6-8
    -16(14)26-15-9-10-17-22-2
    3-18(13(2)3)24(17)12-15/h
    5-10,12-13H,4,11H2,1-3H3,
    (H2,20,21,25);
    PHHKWHBPRKFKKF-UHFFFAOYSA-N    		 O=C(NCC)NCc3ccccc3Sc1cn2c(nnc2cc1)C(C)C;
    CCNC(=O)NCc1ccccc1Sc2ccc3nnc(n3c2)C(C)C
    ; CCNC(=O)NCc1ccccc1Sc2ccc3nnc(C(C)C)n3c
    2    		 1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea;
    CE-159167
    44268
    YIY
    ZINC000103562122    		 1 C25 H24 F N5 O2 InChI=1S/C25H24FN5O2/c1-2
    5(2,3)22-15-23(31(30-22)1
    9-7-4-6-17(26)14-19)29-24
    (32)28-18-9-11-20(12-10-1
    8)33-21-8-5-13-27-16-21/h
    4-16,30H,1-3H3,(H,28,32)/
    b29-23+;
    VWGLIDHWYMNSEW-BYNJWEBRSA-N    		 CC(C)(C)C1=CC(=NC(=O)Nc2ccc(cc2)Oc3cccnc
    3)N(N1)c4cccc(c4)F; CC(C)(C)C1=C/C(=N\C(
    =O)Nc2ccc(cc2)Oc3cccnc3)/N(N1)c4cccc(c4)
    F; CC(C)(C)C1=CC(=NC(=O)Nc2ccc(Oc3cccnc3
    )cc2)N(N1)c4cccc(F)c4; Fc1cccc(c1)N4C(=N
    /C(=O)Nc3ccc(Oc2cccnc2)cc3)/C=C(N4)C(C)(
    C)C    		 (1E)-1-[5-TERT-BUTYL-2-(3-FLUOROPHENYL)-1H-PYRAZOL-3-YLIDENE]-3-(4-PYRIDIN-3-YLOXYPHENYL)UREA
    44269
    YIZ    		 1 C10 H12 N2 O3 InChI=1S/C10H12N2O3/c1-7(
    13)11-6-8-2-4-9(5-3-8)10(
    14)12-15/h2-5,15H,6H2,1H3
    ,(H,11,13)(H,12,14);
    DWOKCNQEXSKNLD-UHFFFAOYSA-N    		 ONC(=O)c1ccc(CNC(C)=O)cc1; CC(=O)NCc1ccc
    (cc1)C(=O)NO    		 4-(acetamidomethyl)-N-hydroxybenzamide
    44270
    YJ0    		 19 C56 H92 O25 InChI=1S/C56H92O25/c1-24-
    7-13-56(74-21-24)25(2)37-
    32(81-56)16-31-29-6-5-27-
    15-28(8-11-54(27,3)30(29)
    9-12-55(31,37)4)71-14-10-
    26(22-72-50-46(69)42(65)4
    8(35(19-59)77-50)79-52-44
    (67)40(63)38(61)33(17-57)
    75-52)23-73-51-47(70)43(6
    6)49(36(20-60)78-51)80-53
    -45(68)41(64)39(62)34(18-
    58)76-53/h5,24-26,28-53,5
    7-70H,6-23H2,1-4H3/t24-,2
    5+,26-,28+,29-,30+,31+,32
    +,33?,34-,35-,36-,37+,38?
    ,39-,40?,41+,42-,43-,44?,
    45-,46-,47-,48-,49-,50-,5
    1-,52?,53-,54+,55+,56-/m1
    /s1;
    LKBFXDNKNZXHHW-YZLOFLECSA-N    		 C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C
    [CH](CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C)
    OCC[CH](CO[CH]7O[CH](CO)[CH](O[CH]8O[CH]
    (CO)[CH](O)[CH](O)[CH]8O)[CH](O)[CH]7O)C
    O[CH]9O[CH](CO)[CH](OC%10OC(CO)C(O)C(O)C
    %10O)[CH](O)[CH]9O; OC1C(O)C(O)C(CO)OC1O
    C1C(O)C(O)C(OC1CO)OCC(COC1OC(CO)C(OC2OC(
    CO)C(O)C(O)C2O)C(O)C1O)CCOC1CC2=CCC3C(CC
    C4(C)C5C(CC34)OC3(CCC(C)CO3)C5C)C2(C)CC1
    ; CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C
    CC(C6)OCCC(COC7C(C(C(C(O7)CO)OC8C(C(C(C(
    O8)CO)O)O)O)O)O)COC9C(C(C(C(O9)CO)OC2C(C
    (C(C(O2)CO)O)O)O)O)O)C)C)C)OC1; C[C@@H]1
    CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[
    C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H]
    (C6)OCCC(CO[C@H]7[C@@H]([C@H]([C@@H]([C@
    H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@@H]([C@
    H](O8)CO)O)O)O)O)O)CO[C@H]9[C@@H]([C@H](
    [C@@H]([C@H](O9)CO)OC2C(C(C(C(O2)CO)O)O)
    O)O)O)C)C)C)OC1; C[C@@H]1CC[C@@]2(OC1)O[
    C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C
    )[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)OCC[C@@H
    ](CO[C@@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H
    ](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C
    @H]7O)CO[C@@H]9O[C@H](CO)[C@@H](OC%10OC(
    CO)C(O)C(O)C%10O)[C@H](O)[C@H]9O    		 (2R)-2-{[(4-O-hexopyranosyl-beta-D-glucopyranosyl)oxy]methyl}-4-{[(25R)-5beta,14beta,17beta-spirostan-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
    44271
    YJ1
    CHEMBL5074285    		 1 C19 H26 N4 O2 InChI=1S/C19H26N4O2/c1-12
    -3-2-4-13-11-16(23-18(12)
    13)19(25)22-15-7-5-14(6-8
    -15)21-17(24)9-10-20/h2-4
    ,11,14-15,23H,5-10,20H2,1
    H3,(H,21,24)(H,22,25)/t14
    -,15-;
    AEUGFQSECICIPH-SHTZXODSSA-N    		 Cc1cccc2cc([nH]c12)C(=O)N[C@H]3CC[C@@H](
    CC3)NC(=O)CCN; Cc1cccc2c1[nH]c(c2)C(=O)N
    C3CCC(CC3)NC(=O)CCN; NCCC(=O)NC1CCC(CC1)
    NC(=O)c1cc2cccc(C)c2[NH]1; Cc1cccc2cc([n
    H]c12)C(=O)N[CH]3CC[CH](CC3)NC(=O)CCN    		 N-[(1r,4r)-4-(beta-alanylamino)cyclohexyl]-7-methyl-1H-indole-2-carboxamide
    44272
    YJ2    		 1 C25 H25 Br Cl N3 O4 S InChI=1S/C25H25BrClN3O4S/
    c26-17-7-5-16(6-8-17)25(1
    1-12-25)23(32)30-14-18(35
    (33,34)21-4-2-1-3-19(21)2
    7)13-20(30)22(31)29-24(15
    -28)9-10-24/h1-8,15,18,20
    ,28H,9-14H2,(H,29,31)/b28
    -15+/t18-,20+/m1/s1;
    JULPOVZLNNTNGB-OIRADOGLSA-N    		 Clc1ccccc1[S](=O)(=O)[CH]2C[CH](N(C2)C(=
    O)C3(CC3)c4ccc(Br)cc4)C(=O)NC5(CC5)C=N;
    O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H]
    )CC2)N(C(=O)C4(c3ccc(Br)cc3)CC4)C5; Clc1
    ccccc1[S](=O)(=O)[C@@H]2C[C@H](N(C2)C(=O
    )C3(CC3)c4ccc(Br)cc4)C(=O)NC5(CC5)C=N; c
    1ccc(c(c1)S(=O)(=O)C2CC(N(C2)C(=O)C3(CC3
    )c4ccc(cc4)Br)C(=O)NC5(CC5)C=N)Cl; c1ccc
    (c(c1)S(=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C
    3(CC3)c4ccc(cc4)Br)C(=O)NC5(CC5)C=N)Cl    		 (2S,4R)-1-[1-(4-BROMOPHENYL)CYCLOPROPYL]CARBONYL-4-(2-CHLOROPHENYL)SULFONYL-N-[1-(IMINOMETHYL)CYCLOPROPYL]PYRROLIDINE-2-CARBOXAMIDE
    44273
    YJ3    		 1 C19 H18 N6 O2 InChI=1S/C19H18N6O2/c1-2-
    12(10-15(3-1)26-14-6-8-20
    -9-7-14)18-16-11-13(19-21
    -24-25-22-19)4-5-17(16)23
    -27-18/h1-5,10-11,14,20H,
    6-9H2,(H,21,22,24,25);
    FXFKJFJHJWBHQJ-UHFFFAOYSA-N    		 c1c(ccc2noc(c12)c1cccc(OC2CCNCC2)c1)c1n[
    NH]nn1; c1cc(cc(c1)OC2CCNCC2)c3c4cc(ccc4
    no3)c5n[nH]nn5; C1CC(CCN1)Oc2cccc(c2)c3o
    nc4ccc(cc34)c5n[nH]nn5    		 (3P,5P)-3-{3-[(piperidin-4-yl)oxy]phenyl}-5-(2H-tetrazol-5-yl)-2,1-benzoxazole
    44274
    YJ4
    CHEMBL4871913    		 2 C18 H18 N6 O2 InChI=1S/C18H18N6O2/c1-3-
    19-18-22-12-5-4-8-20-16(1
    2)17(23-18)24-10-15(25)21
    -13-9-11(26-2)6-7-14(13)2
    4/h4-9H,3,10H2,1-2H3,(H,2
    1,25)(H,19,22,23);
    FLLCARSUVGNNTL-UHFFFAOYSA-N    		 CCNc1nc2cccnc2c(n1)N3CC(=O)Nc4c3ccc(c4)O
    C; CCNc1nc2cccnc2c(n1)N3CC(=O)Nc4cc(OC)c
    cc34; CCNc1nc2cccnc2c(n1)N1CC(=O)Nc2cc(c
    cc21)OC    		 4-[2-(ethylamino)pyrido[3,2-d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
    44275
    YJ5    		 3 C17 H26 N2 O3 InChI=1S/C17H26N2O3/c1-3-
    5-7-16(20)19(12-6-4-2)13-
    14-8-10-15(11-9-14)17(21)
    18-22/h8-11,22H,3-7,12-13
    H2,1-2H3,(H,18,21);
    RUZXVBRXLWFADZ-UHFFFAOYSA-N    		 CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)CCCC; CCCC
    C(=O)N(CCCC)Cc1ccc(cc1)C(=O)NO    		 4-[(N-butylpentanamido)methyl]-N-hydroxybenzamide
    44276
    YJ6    		 8 C41 H41 Cl2 F2 N4 O3 InChI=1S/C41H41Cl2F2N4O3/
    c42-37-18-10-32(27-38(37)
    43)29-49(24-4-7-30-5-2-1-
    3-6-30)25-22-47(23-26-49)
    41(51)48(35-15-13-34(45)1
    4-16-35)28-36-17-19-39(52
    -36)40(50)46-21-20-31-8-1
    1-33(44)12-9-31/h1-3,5-6,
    8-19,27H,4,7,20-26,28-29H
    2,(H,46,50);
    YQJHJAGZYIUEMW-UHFFFAOYSA-N    		 Fc1ccc(CCNC(=O)c2oc(CN(C(=O)N3CC[N](CCCc
    4ccccc4)(CC3)Cc5ccc(Cl)c(Cl)c5)c6ccc(F)c
    c6)cc2)cc1; c1ccc(cc1)CCC[N]2(CCN(CC2)C(
    =O)N(Cc3ccc(o3)C(=O)NCCc4ccc(cc4)F)c5ccc
    (cc5)F)Cc6ccc(c(c6)Cl)Cl    		 4-[(3,4-dichlorophenyl)methyl]-~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide;
    -(3,4-Dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium
    44277
    YJ7    		 2 C16 H15 N5 O3 InChI=1S/C16H15N5O3/c1-8-
    14-15(17-9(2)18-16(14)24-
    20-8)21-7-13(22)19-11-6-1
    0(23-3)4-5-12(11)21/h4-6H
    ,7H2,1-3H3,(H,19,22);
    ANFWBEUANIPNGV-UHFFFAOYSA-N    		 COc1cc2NC(=O)CN(c3nc(C)nc4onc(C)c34)c2cc
    1; Cc1c2c(nc(nc2on1)C)N3CC(=O)Nc4c3ccc(c
    4)OC; COc1ccc2N(CC(=O)Nc2c1)c3nc(C)nc4on
    c(C)c34    		 4-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
    44278
    YJ8    		 1 C25 H25 Cl I N3 O4 S InChI=1S/C25H25ClIN3O4S/c
    26-19-3-1-2-4-21(19)35(33
    ,34)18-13-20(22(31)29-24(
    15-28)9-10-24)30(14-18)23
    (32)25(11-12-25)16-5-7-17
    (27)8-6-16/h1-8,15,18,20,
    28H,9-14H2,(H,29,31)/b28-
    15+/t18-,20+/m1/s1;
    UYNFQDPYPNDGRC-OIRADOGLSA-N    		 c1ccc(c(c1)S(=O)(=O)[C@@H]2C[C@H](N(C2)C
    (=O)C3(CC3)c4ccc(cc4)I)C(=O)NC5(CC5)C=N)
    Cl; O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[
    N@H])CC2)N(C(=O)C4(c3ccc(I)cc3)CC4)C5; C
    lc1ccccc1[S](=O)(=O)[CH]2C[CH](N(C2)C(=O
    )C3(CC3)c4ccc(I)cc4)C(=O)NC5(CC5)C=N; c1
    ccc(c(c1)S(=O)(=O)C2CC(N(C2)C(=O)C3(CC3)
    c4ccc(cc4)I)C(=O)NC5(CC5)C=N)Cl; Clc1ccc
    cc1[S](=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C3
    (CC3)c4ccc(I)cc4)C(=O)NC5(CC5)C=N    		 (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
    44279
    YJ9    		 2 C26 H25 Cl F3 N3 O4 S InChI=1S/C26H25ClF3N3O4S/
    c27-19-3-1-2-4-21(19)38(3
    6,37)18-13-20(22(34)32-24
    (15-31)9-10-24)33(14-18)2
    3(35)25(11-12-25)16-5-7-1
    7(8-6-16)26(28,29)30/h1-8
    ,15,18,20,31H,9-14H2,(H,3
    2,34)/b31-15+/t18-,20+/m1
    /s1;
    ACNGWBKPMPBISI-UTGIELOBSA-N    		 c1ccc(c(c1)S(=O)(=O)C2CC(N(C2)C(=O)C3(CC
    3)c4ccc(cc4)C(F)(F)F)C(=O)NC5(CC5)C=N)Cl
    ; FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)N3C[C@@H
    ](C[C@H]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5c
    cccc5Cl; FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)N
    3C[CH](C[CH]3C(=O)NC4(CC4)C=N)[S](=O)(=O
    )c5ccccc5Cl; c1ccc(c(c1)S(=O)(=O)[C@@H]2
    C[C@H](N(C2)C(=O)C3(CC3)c4ccc(cc4)C(F)(F
    )F)C(=O)NC5(CC5)C=N)Cl; O=S(=O)(c1ccccc1
    Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c
    3ccc(cc3)C(F)(F)F)CC4)C5    		 (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
    44280
    YJA
    CHEMBL215152
    ZINC000016697102    		 2 C26 H30 F N7 O3 InChI=1S/C26H30FN7O3/c1-2
    -34(10-11-35)9-4-12-37-21
    -7-8-22-23(16-21)28-17-29
    -26(22)31-24-14-20(32-33-
    24)15-25(36)30-19-6-3-5-1
    8(27)13-19/h3,5-8,13-14,1
    6-17,35H,2,4,9-12,15H2,1H
    3,(H,30,36)(H2,28,29,31,3
    2,33);
    QYZOGCMHVIGURT-UHFFFAOYSA-N    		 O=C(Nc1cccc(F)c1)Cc4nnc(Nc3ncnc2c3ccc(OC
    CCN(CC)CCO)c2)c4; CCN(CCCOc1ccc2c(c1)ncn
    c2Nc3cc(n[nH]3)CC(=O)Nc4cccc(c4)F)CCO; C
    CN(CCO)CCCOc1ccc2c(Nc3[nH]nc(CC(=O)Nc4cc
    cc(F)c4)c3)ncnc2c1    		 2-[5-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-3-yl]-N-(3-fluorophenyl)ethanamide
    44281
    YJB    		 1 C19 H10 Cl2 N6 O2 InChI=1S/C19H10Cl2N6O2/c2
    0-12-8-15(21)19(22-9-12)2
    8-13-3-1-2-10(6-13)17-14-
    7-11(18-23-26-27-24-18)4-
    5-16(14)25-29-17/h1-9H,(H
    ,23,24,26,27);
    HUCBOYYRZGDAFL-UHFFFAOYSA-N    		 Clc1cnc(Oc2cccc(c2)c3onc4ccc(cc34)c5[nH]
    nnn5)c(Cl)c1; c1cc(cc(c1)Oc2c(cc(cn2)Cl)
    Cl)c3c4cc(ccc4no3)c5[nH]nnn5; Clc1cc(Cl)
    cnc1Oc1cccc(c1)c1onc2ccc(cc12)c1nnn[NH]1    		 (3P,5M)-3-{3-[(3,5-dichloropyridin-2-yl)oxy]phenyl}-5-(1H-tetrazol-5-yl)-2,1-benzoxazole
    44282
    YJC    		 0 C25 H25 Cl2 N3 O4 S InChI=1S/C25H25Cl2N3O4S/c
    26-17-7-5-16(6-8-17)25(11
    -12-25)23(32)30-14-18(35(
    33,34)21-4-2-1-3-19(21)27
    )13-20(30)22(31)29-24(15-
    28)9-10-24/h1-8,15,18,20,
    28H,9-14H2,(H,29,31)/b28-
    15+/t18-,20+/m1/s1;
    JSCXGRUVBVSETN-OIRADOGLSA-N    		 Clc1ccc(cc1)C2(CC2)C(=O)N3C[CH](C[CH]3C(
    =O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl; c1
    ccc(c(c1)S(=O)(=O)C2CC(N(C2)C(=O)C3(CC3)
    c4ccc(cc4)Cl)C(=O)NC5(CC5)C=N)Cl; [H]/N=
    C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(
    CC3)c4ccc(cc4)Cl)S(=O)(=O)c5ccccc5Cl; Cl
    c1ccc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C
    (=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl; O
    =S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])
    CC2)N(C(=O)C4(c3ccc(Cl)cc3)CC4)C5    		 (4R)-1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide
    44283
    YJD
    ZINC000082165218    		 2 C16 H16 N2 O2 InChI=1S/C16H16N2O2/c1-11
    (2)20-16-17-14-5-3-4-6-15
    (14)18(16)12-7-9-13(19)10
    -8-12/h3-11,19H,1-2H3;
    IRWOSCQWORJIQP-UHFFFAOYSA-N    		 n2c1ccccc1n(c2OC(C)C)c3ccc(O)cc3; CC(C)O
    c1nc2ccccc2n1c3ccc(O)cc3; CC(C)Oc1nc2ccc
    cc2n1c3ccc(cc3)O    		 4-(2-PROPAN-2-YLOXYBENZIMIDAZOL-1-YL)PHENOL
    44284
    YJE    		 1 C11 H12 O4 InChI=1S/C11H12O4/c1-7(12
    )11(2,15)9-5-3-8(4-6-9)10
    (13)14/h3-6,15H,1-2H3,(H,
    13,14)/t11-/m1/s1;
    LAVMJCKGWZJDRH-LLVKDONJSA-N    		 CC(=O)[C@](C)(c1ccc(cc1)C(=O)O)O; OC(C)(
    C(C)=O)c1ccc(cc1)C(=O)O; CC(=O)[C](C)(O)
    c1ccc(cc1)C(O)=O; CC(=O)C(C)(c1ccc(cc1)C
    (=O)O)O; CC(=O)[C@@](C)(O)c1ccc(cc1)C(O)
    =O    		 4-[(2S)-2-hydroxy-3-oxobutan-2-yl]benzoic acid
    44285
    YJF    		 1 C20 H27 N3 O11 S2 InChI=1S/C20H27N3O11S2/c2
    4-7-10-14(26)13(23-6-12(2
    1-22-23)36(31,32)9-4-2-1-
    3-5-9)16(28)19(33-10)35-2
    0-18(30)17(29)15(27)11(8-
    25)34-20/h1-6,10-11,13-20
    ,24-30H,7-8H2/t10-,11-,13
    +,14+,15-,16-,17+,18-,19+
    ,20+/m1/s1;
    QYZOKSXMSOLNQR-VTOAZQAJSA-N    		 c1ccc(cc1)S(=O)(=O)c2cn(nn2)C3C(C(OC(C3O
    )SC4C(C(C(C(O4)CO)O)O)O)CO)O; OC[CH]1O[C
    H](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3c
    c(nn3)[S](=O)(=O)c4ccccc4)[CH](O)[CH](O)
    [CH]1O; c1ccc(cc1)S(=O)(=O)c2cn(nn2)[C@H
    ]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@
    @H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O;
    OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H]
    (O)[C@@H]([C@H]2O)n3cc(nn3)[S](=O)(=O)c4
    ccccc4)[C@H](O)[C@@H](O)[C@@H]1O    		 (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-(phenylsulfonyl)-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-oxane-3,4,5-triol
    44286
    YJG
    CHEMBL4850835    		 4 C20 H20 Cl N5 O4 S InChI=1S/C20H20ClN5O4S/c1
    -14-5-6-16(25-19(27)13-26
    -20(28)17(21)8-10-23-26)1
    2-18(14)31(29,30)24-11-7-
    15-4-2-3-9-22-15/h2-6,8-1
    0,12,24H,7,11,13H2,1H3,(H
    ,25,27);
    QSVMDCQPCZEUCR-UHFFFAOYSA-N    		 Cc1ccc(NC(=O)CN2N=CC=C(Cl)C2=O)cc1[S](=O
    )(=O)NCCc3ccccn3; O=C(CN1N=CC=C(Cl)C1=O)
    Nc1ccc(C)c(c1)S(=O)(=O)NCCc1ccccn1; Cc1c
    cc(cc1S(=O)(=O)NCCc2ccccn2)NC(=O)CN3C(=O
    )C(=CC=N3)Cl    		 2-(5-chloro-6-oxopyridazin-1(6H)-yl)-N-(4-methyl-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}phenyl)acetamide
    44287
    YJH    		 1 C23 H24 N6 O InChI=1S/C23H24N6O/c1-3-1
    6(15-9-11-29(12-10-15)19-
    5-2-6-19)13-17(4-1)22-20-
    14-18(23-24-27-28-25-23)7
    -8-21(20)26-30-22/h1,3-4,
    7-8,13-15,19H,2,5-6,9-12H
    2,(H,24,25,27,28);
    JZWSGCNSEOEUCD-UHFFFAOYSA-N    		 c1cc(cc(c1)C2CCN(CC2)C3CCC3)c4c5cc(ccc5n
    o4)c6[nH]nnn6; C1CC(C1)N2CCC(CC2)c3cccc(
    c3)c4onc5ccc(cc45)c6[nH]nnn6; c1c(ccc2no
    c(c12)c1cccc(c1)C1CCN(CC1)C1CCC1)c1nnn[N
    H]1    		 (3P,5M)-3-[3-(1-cyclobutylpiperidin-4-yl)phenyl]-5-(1H-tetrazol-5-yl)-2,1-benzoxazole
    44288
    YJI    		 1 C13 H27 N2 O8 P S InChI=1S/C13H27N2O8PS/c1-
    13(2,9-23-24(20,21)22)11(
    18)12(19)15-4-3-10(17)14-
    5-7-25-8-6-16/h11,16,18H,
    3-9H2,1-2H3,(H,14,17)(H,1
    5,19)(H2,20,21,22)/t11-/m
    0/s1;
    IGYAFBQHDWNTQK-NSHDSACASA-N    		 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCCO
    )O; CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NC
    CC(=O)NCCSCCO; CC(C)(CO[P](O)(O)=O)[CH](
    O)C(=O)NCCC(=O)NCCSCCO; O=C(NCCSCCO)CCNC
    (=O)C(O)C(C)(C)COP(=O)(O)O; CC(C)(COP(=O
    )(O)O)[C@H](C(=O)NCCC(=O)NCCSCCO)O    		 N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-beta-alaninamide
    44289
    YJJ    		 10 C26 H24 Cl N7 O4 InChI=1S/C26H24ClN7O4/c1-
    15-7-16(8-17(10-28)24(15)
    36)18-12-34(25-23(18)26(3
    7)32(2)14-30-25)13-22(35)
    31-20-9-21(29-11-19(20)27
    )33-3-5-38-6-4-33/h7-9,11
    -12,14,36H,3-6,13H2,1-2H3
    ,(H,29,31,35);
    WWIDJSKICASXQS-UHFFFAOYSA-N    		 Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)N(C=N3)C)
    CC(=O)Nc4cc(ncc4Cl)N5CCOCC5; CN1C=Nc2n(C
    C(=O)Nc3cc(ncc3Cl)N4CCOCC4)cc(c5cc(C)c(O
    )c(c5)C#N)c2C1=O; N#Cc1cc(cc(C)c1O)c1cn(
    CC(=O)Nc2cc(ncc2Cl)N2CCOCC2)c2N=CN(C)C(=
    O)c12    		 N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-[5-(3-cyano-4-hydroxy-5-methylphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
    44290
    YJK    		 8 C35 H38 Cl2 F N4 O3 InChI=1S/C35H38Cl2FN4O3/c
    36-31-14-10-28(23-32(31)3
    7)25-42(20-4-7-26-5-2-1-3
    -6-26)21-18-41(19-22-42)3
    5(44)40-24-30-13-15-33(45
    -30)34(43)39-17-16-27-8-1
    1-29(38)12-9-27/h1-3,5-6,
    8-15,23H,4,7,16-22,24-25H
    2,(H,39,43)(H,40,44);
    HKQZNXHCKAHUIF-UHFFFAOYSA-N    		 Fc1ccc(CCNC(=O)c2oc(CNC(=O)N3CC[N](CCCc4
    ccccc4)(CC3)Cc5ccc(Cl)c(Cl)c5)cc2)cc1; c
    1ccc(cc1)CCC[N]2(CCN(CC2)C(=O)NCc3ccc(o3
    )C(=O)NCCc4ccc(cc4)F)Cc5ccc(c(c5)Cl)Cl    		 4-[(3,4-dichlorophenyl)methyl]-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide
    44291
    YJM    		 0 C6 H13 N O11 S2 InChI=1S/C6H13NO11S2/c8-4
    -2(1-17-20(14,15)16)18-6(
    10)3(5(4)9)7-19(11,12)13/
    h2-10H,1H2,(H,11,12,13)(H
    ,14,15,16)/t2-,3-,4-,5-,6
    +/m1/s1;
    DQTRACMFIGDHSN-UKFBFLRUSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N
    S(=O)(=O)O)O)O)OS(=O)(=O)O; O[CH]1O[CH](
    CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1N[S](O
    )(=O)=O; C(C1C(C(C(C(O1)O)NS(=O)(=O)O)O)
    O)OS(=O)(=O)O; O[C@H]1O[C@H](CO[S](O)(=O
    )=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O
    ; C1(O)C(NS(O)(=O)=O)C(O)C(C(O1)COS(=O)(
    O)=O)O    		 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose;
    2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucose;
    2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucose;
    2-deoxy-6-O-sulfo-2-(sulfoamino)-glucose
    44292
    YJN    		 1 C21 H16 N2 O4 InChI=1S/C21H16N2O4/c1-13
    -10-18(24)19(25)20(27-13)
    21(26)23-12-14-6-8-15(9-7
    -14)17-5-3-2-4-16(17)11-2
    2/h2-10,25H,12H2,1H3,(H,2
    3,26);
    UUYHLQXDQANMMD-UHFFFAOYSA-N    		 OC=1C(=O)C=C(C)OC=1C(=O)NCc1ccc(cc1)c1cc
    ccc1C#N; CC1=CC(=O)C(=C(O1)C(=O)NCc2ccc(
    cc2)c3ccccc3C#N)O    		 N-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxamide
    44293
    YJO    		 1 C20 H28 N3 O10 S2 InChI=1S/C20H28N3O10S2/c2
    4-7-10-14(26)13(23-6-12(2
    1-22-23)35(31)9-4-2-1-3-5
    -9)16(28)19(32-10)34-20-1
    8(30)17(29)15(27)11(8-25)
    33-20/h1-6,10-11,13-20,24
    -31H,7-8H2/q+1/t10-,11-,1
    3+,14+,15-,16-,17+,18-,19
    +,20+,35-/m1/s1;
    CNUXDWRJKZUXTP-HFTUCEKPSA-N    		 OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH](
    [CH]2O)n3cc(nn3)[S+](O)c4ccccc4)[CH](O)[
    CH](O)[CH]1O; OC[C@H]1O[C@@H](S[C@@H]2O[
    C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)
    [S@+](O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]
    1O; c1ccc(cc1)[S+](c2cn(nn2)C3C(C(OC(C3O
    )SC4C(C(C(C(O4)CO)O)O)O)CO)O)O; c1ccc(cc
    1)[S@+](c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H
    ]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@@H]([C
    @H](O4)CO)O)O)O)CO)O)O    		 (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[oxidanyl(phenyl)-$l^{3}-sulfanyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-oxane-3,4,5-triol
    44294
    YJQ    		 1 C18 H14 N6 O2 InChI=1S/C18H14N6O2/c25-1
    8(11-1-2-11)19-13-6-3-10(
    4-7-13)16-14-9-12(17-20-2
    3-24-21-17)5-8-15(14)22-2
    6-16/h3-9,11H,1-2H2,(H,19
    ,25)(H,20,21,23,24);
    AXQAWOHSTLOJBL-UHFFFAOYSA-N    		 c1cc(ccc1c2c3cc(ccc3no2)c4[nH]nnn4)NC(=O
    )C5CC5; O=C(Nc1ccc(cc1)c2onc3ccc(cc23)c4
    [nH]nnn4)C5CC5; O=C(Nc1ccc(cc1)c1onc2ccc
    (cc12)c1nnn[NH]1)C1CC1    		 N-{4-[(5P)-5-(1H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopropanecarboxamide
    44295
    YJR    		 2 C24 H18 F2 N4 O2 InChI=1S/C24H18F2N4O2/c1-
    15-10-22(31)23(29-30(15)1
    8-8-5-9-27-13-18)24(32)28
    -14-19-20(25)11-17(12-21(
    19)26)16-6-3-2-4-7-16/h2-
    13H,14H2,1H3,(H,28,32);
    QGRKCWFQYSUFHT-UHFFFAOYSA-N    		 Fc1cc(cc(F)c1CNC(=O)C1=NN(c2cnccc2)C(C)=
    CC1=O)c1ccccc1; CC1=CC(=O)C(=NN1c2cccnc2
    )C(=O)NCc3c(cc(cc3F)c4ccccc4)F; CC1=CC(=
    O)C(=NN1c2cccnc2)C(=O)NCc3c(F)cc(cc3F)c4
    ccccc4    		 (1M)-N-[(3,5-difluoro[1,1'-biphenyl]-4-yl)methyl]-6-methyl-4-oxo-1-(pyridin-3-yl)-1,4-dihydropyridazine-3-carboxamide
    44296
    YJS
    CHEMBL5279982    		 1 C26 H25 Cl2 N7 O5 InChI=1S/C26H25Cl2N7O5/c1
    -13-11-40-4-3-35(13)20-7-
    19(18(28)8-30-20)32-21(36
    )10-34-9-16(22-25(34)31-1
    2-33(2)26(22)39)14-5-15(2
    4(29)38)23(37)17(27)6-14/
    h5-9,12-13,37H,3-4,10-11H
    2,1-2H3,(H2,29,38)(H,30,3
    2,36)/t13-/m0/s1;
    NDRFFOKFYGUOKD-ZDUSSCGKSA-N    		 CC1COCCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3N
    =CN(C4=O)C)c5cc(c(c(c5)Cl)O)C(=O)N; C[CH
    ]1COCCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c
    4)C(N)=O)c5C(=O)N(C)C=Nc35)c(Cl)cn2; C[C
    @H]1COCCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c
    (c4)C(N)=O)c5C(=O)N(C)C=Nc35)c(Cl)cn2; N
    C(=O)c1cc(cc(Cl)c1O)c1cn(CC(=O)Nc2cc(ncc
    2Cl)N2CCOCC2C)c2N=CN(C)C(=O)c12; C[C@H]1
    COCCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3N=CN
    (C4=O)C)c5cc(c(c(c5)Cl)O)C(=O)N    		 3-chloro-5-{7-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide
    44297
    YJT    		 1 C14 H12 F2 N2 O5 Ru2 InChI=1S/C13H10F2N2.CH2O3
    .2H2O.2Ru/c14-10-1-5-12(6
    -2-10)16-9-17-13-7-3-11(1
    5)4-8-13;2-1(3)4;;;;/h1-8
    H,9H2;(H2,2,3,4);2*1H2;;/
    q-2;;;;2*+3/p-4;
    MTQUSIMNYQTHAA-UHFFFAOYSA-J    		 O[Ru@]12OC(=O)O[Ru@@]1(O)N(CN2c3ccc(F)cc
    3)c4ccc(F)cc4; O[Ru]12OC(=O)O[Ru]1(O)N(C
    N2c3ccc(F)cc3)c4ccc(F)cc4; c1cc(ccc1N2CN
    ([Ru]3([Ru]2(OC(=O)O3)O)O)c4ccc(cc4)F)F    		 6,8-bis(4-fluorophenyl)-1,5-bis(oxidanyl)-2,4-dioxa-6,8-diaza-1$l^{4},5$l^{4}-diruthenabicyclo[3.3.0]octan-3-one
    44298
    YJU    		 4 C24 H27 F3 N4 O3 InChI=1S/C24H27F3N4O3/c1-
    23(2,34)17-11-19-15(12-31
    (30-19)16-8-6-14(13-32)7-
    9-16)10-20(17)29-22(33)18
    -4-3-5-21(28-18)24(25,26)
    27/h3-5,10-12,14,16,32,34
    H,6-9,13H2,1-2H3,(H,29,33
    )/t14-,16-;
    JQMIRXOVVPAXPB-KOMQPUFPSA-N    		 CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3cccc(n3)C(
    F)(F)F)[C@H]4CC[C@H](CO)CC4; FC(F)(F)c1c
    ccc(n1)C(=O)Nc1cc2cn(nc2cc1C(C)(C)O)C1CC
    C(CO)CC1; CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3
    cccc(n3)C(F)(F)F)[CH]4CC[CH](CO)CC4; CC(
    C)(c1cc2c(cc1NC(=O)c3cccc(n3)C(F)(F)F)cn
    (n2)C4CCC(CC4)CO)O    		 N-{2-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide
    44299
    YJV
    CHEMBL5288879    		 1 C15 H13 Cl N4 O2 InChI=1S/C15H13ClN4O2/c1-
    19-6-4-13-10(15(19)22)3-7
    -20(13)9-14(21)18-12-2-5-
    17-8-11(12)16/h2-8H,9H2,1
    H3,(H,17,18,21);
    HIQOPYVKOWIEFP-UHFFFAOYSA-N    		 CN1C=Cc2n(CC(=O)Nc3ccncc3Cl)ccc2C1=O; Cl
    c1cnccc1NC(=O)Cn1ccc2c1C=CN(C)C2=O; CN1C
    =Cc2c(ccn2CC(=O)Nc3ccncc3Cl)C1=O    		 N-(3-chloropyridin-4-yl)-2-(5-methyl-4-oxo-4,5-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)acetamide
    44300
    YJW
    CHEMBL1917723
    ZINC000073196871    		 2 C16 H13 N O3 InChI=1S/C16H13NO3/c1-10-
    15(11-5-3-2-4-6-11)16(17-
    20-10)13-8-7-12(18)9-14(1
    3)19/h2-9,18-19H,1H3;
    KARJVPOSIFHKDG-UHFFFAOYSA-N    		 Cc1onc(c2ccc(O)cc2O)c1c3ccccc3; Oc3cc(O)
    c(c1noc(c1c2ccccc2)C)cc3; Cc1c(c(no1)c2c
    cc(cc2O)O)c3ccccc3    		 4-(5-METHYL-4-PHENYLISOXAZOL-3-YL)BENZENE-1,3-DIOL
    44301
    YJX
    CHEMBL1917724
    ZINC000073196872    		 2 C18 H14 N4 O InChI=1S/C18H14N4O/c23-18
    -12-5-2-1-4-11(12)16-13(6
    -3-9-22(16)18)17-20-14-7-
    8-19-10-15(14)21-17/h1-2,
    4-5,7-8,10H,3,6,9H2,(H,20
    ,21);
    OBSCRMJWHBYWSE-UHFFFAOYSA-N    		 O=C2c1ccccc1C=5N2CCCC=5c4nc3ccncc3n4; c1
    ccc2c(c1)C3=C(CCCN3C2=O)c4[nH]c5cnccc5n4
    ; O=C1N2CCCC(=C2c3ccccc13)c4[nH]c5cnccc5
    n4    		 1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydropyrido[2,1-a]isoindol-6(2H)-one
    44302
    YJY    		 2 C32 H32 F6 N4 O3 InChI=1S/C32H32F6N4O3/c1-
    17-29(18(2)45-40-17)19-7-
    12-26-25(13-19)39-30(42(2
    6)22-8-10-24(44-3)11-9-22
    )27-5-4-6-28(43)41(27)23-
    15-20(31(33,34)35)14-21(1
    6-23)32(36,37)38/h7,12-16
    ,22,24,27H,4-6,8-11H2,1-3
    H3/t22-,24+,27-/m0/s1;
    YULWSGWLJURFFP-LLGBQNBKSA-N    		 CO[C@@H]1CC[C@@H](CC1)n2c(nc3cc(ccc23)c4
    c(C)onc4C)[C@@H]5CCCC(=O)N5c6cc(cc(c6)C(
    F)(F)F)C(F)(F)F; CO[CH]1CC[CH](CC1)n2c(n
    c3cc(ccc23)c4c(C)onc4C)[CH]5CCCC(=O)N5c6
    cc(cc(c6)C(F)(F)F)C(F)(F)F; Cc1c(c(on1)C
    )c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5CCCC(=O)
    N5c6cc(cc(c6)C(F)(F)F)C(F)(F)F; Cc1c(c(o
    n1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H]
    5CCCC(=O)N5c6cc(cc(c6)C(F)(F)F)C(F)(F)F;
    Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3c3cc(cc(
    c3)C(F)(F)F)C(F)(F)F)n(C3CCC(OC)CC3)c2cc
    1    		 (6S)-1-[3,5-bis(trifluoromethyl)phenyl]-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}piperidin-2-one
    44303
    YJZ    		 1 C24 H26 N4 O5 InChI=1S/C24H26N4O5/c1-13
    (28-12-24(33-23(28)31)9-1
    4(10-24)11-25)16-4-3-5-17
    -19(21(22(29)30)27-20(16)
    17)15-6-7-26-18(8-15)32-2
    /h3-8,13-14,27H,9-12,25H2
    ,1-2H3,(H,29,30)/t13-,14-
    ,24-/m0/s1;
    HDJIGCDFVMJXHP-XACMVJRISA-N    		 CC(c1cccc2c1[nH]c(c2c3ccnc(c3)OC)C(=O)O)
    N4CC5(CC(C5)CN)OC4=O; COc1cc(ccn1)c2c([n
    H]c3c(cccc23)[CH](C)N4C[C]5(C[CH](CN)C5)
    OC4=O)C(O)=O; COc1cc(ccn1)c2c([nH]c3c(cc
    cc23)[C@H](C)N4C[C@@]5(C[C@H](CN)C5)OC4=
    O)C(O)=O; C[C@@H](c1cccc2c1[nH]c(c2c3ccn
    c(c3)OC)C(=O)O)N4CC5(CC(C5)CN)OC4=O    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(2-methoxypyridin-4-yl)-1~{H}-indole-2-carboxylic acid
    44304
    YK0    		 4 C24 H21 F3 N4 O3 InChI=1S/C24H21F3N4O3/c1-
    23(2,34)17-11-19-15(12-31
    (30-19)16-8-6-14(13-32)7-
    9-16)10-20(17)29-22(33)18
    -4-3-5-21(28-18)24(25,26)
    27/h3-12,32,34H,13H2,1-2H
    3,(H,29,33);
    YTQVSNUZNYHPOL-UHFFFAOYSA-N    		 CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3cccc(n3)C(
    F)(F)F)c4ccc(CO)cc4; CC(C)(c1cc2c(cc1NC(
    =O)c3cccc(n3)C(F)(F)F)cn(n2)c4ccc(cc4)CO
    )O; FC(F)(F)c1cccc(n1)C(=O)Nc1cc2cn(nc2c
    c1C(C)(C)O)c1ccc(CO)cc1    		 N-{2-[4-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide
    44305
    YK1
    CHEMBL4878586    		 2 C23 H22 F4 N6 O2 InChI=1S/C23H22F4N6O2/c1-
    33-7-6-12-9-18(35-2)17(8-
    13(12)11-33)30-22-29-10-1
    4(20(28)34)21(32-22)31-19
    -15(23(25,26)27)4-3-5-16(
    19)24/h3-5,8-10H,6-7,11H2
    ,1-2H3,(H2,28,34)(H2,29,3
    0,31,32);
    RZLXOEIALAVGKH-UHFFFAOYSA-N    		 COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4c(
    F)cccc4C(F)(F)F)n3; CN1CCc2cc(c(cc2C1)Nc
    3ncc(c(n3)Nc4c(cccc4F)C(F)(F)F)C(=O)N)OC
    ; FC(F)(F)c1cccc(F)c1Nc1nc(ncc1C(N)=O)Nc
    1cc2CN(C)CCc2cc1OC    		 4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
    44306
    YK2    		 2 C25 H27 F N8 O S InChI=1S/C25H27FN8OS/c1-4
    -33-9-11-34(12-10-33)23(3
    5)17-6-8-21(27-14-17)30-2
    4-28-15-18(26)22(31-24)16
    -5-7-19-20(13-16)36-25(29
    -19)32(2)3/h5-8,13-15H,4,
    9-12H2,1-3H3,(H,27,28,30,
    31);
    AWBAKFAKVVKANT-UHFFFAOYSA-N    		 CCN1CCN(CC1)C(=O)c2ccc(Nc3ncc(F)c(n3)c4c
    cc5nc(sc5c4)N(C)C)nc2; CCN1CCN(CC1)C(=O)
    c2ccc(nc2)Nc3ncc(c(n3)c4ccc5c(c4)sc(n5)N
    (C)C)F    		 [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoranyl-pyrimidin-2-yl]amino]pyridin-3-yl]-(4-ethylpiperazin-1-yl)methanone
    44307
    YK3    		 2 C25 H31 N5 O4 S2 InChI=1S/C25H31N5O4S2/c1-
    8-36(32,33)29-18-11-9-17(
    10-12-18)22-21-14(2)15(3)
    35-24(21)30-16(4)27-28-23
    (30)19(26-22)13-20(31)34-
    25(5,6)7/h9-12,19,29H,8,1
    3H2,1-7H3/t19-/m0/s1;
    XORZMCOMRGZMHU-IBGZPJMESA-N    		 CCS(=O)(=O)Nc1ccc(cc1)C2=NC(c3nnc(n3-c4c
    2c(c(s4)C)C)C)CC(=O)OC(C)(C)C; CC[S](=O)
    (=O)Nc1ccc(cc1)C2=N[CH](CC(=O)OC(C)(C)C)
    c3nnc(C)n3c4sc(C)c(C)c24; CCS(=O)(=O)Nc1
    ccc(cc1)C2=N[C@H](c3nnc(n3-c4c2c(c(s4)C)
    C)C)CC(=O)OC(C)(C)C; CC[S](=O)(=O)Nc1ccc
    (cc1)C2=N[C@@H](CC(=O)OC(C)(C)C)c3nnc(C)
    n3c4sc(C)c(C)c24; CCS(=O)(=O)Nc1ccc(cc1)
    C1=NC(CC(=O)OC(C)(C)C)c2nnc(C)n2c2sc(C)c
    (C)c21    		 tert-butyl [(6S,10P)-4-{4-[(ethanesulfonyl)amino]phenyl}-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
    44308
    YK4
    CHEMBL4863492    		 4 C22 H23 Br N6 O2 InChI=1S/C22H23BrN6O2/c1-
    29-8-7-13-10-19(31-2)18(9
    -14(13)12-29)27-22-25-11-
    15(20(24)30)21(28-22)26-1
    7-6-4-3-5-16(17)23/h3-6,9
    -11H,7-8,12H2,1-2H3,(H2,2
    4,30)(H2,25,26,27,28);
    SDKKHBKWXKHEHO-UHFFFAOYSA-N    		 COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4cc
    ccc4Br)n3; CN1CCc2cc(c(cc2C1)Nc3ncc(c(n3
    )Nc4ccccc4Br)C(=O)N)OC; Brc1ccccc1Nc1nc(
    ncc1C(N)=O)Nc1cc2CN(C)CCc2cc1OC    		 4-(2-bromoanilino)-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
    44309
    YK5    		 1 C24 H26 F N5 O6 S InChI=1S/C24H26FN5O6S/c1-
    12(30-10-15(36-24(30)33)9
    -28-23(26)27)16-4-3-5-17-
    19(21(22(31)32)29-20(16)1
    7)13-6-7-14(18(25)8-13)11
    -37(2,34)35/h3-8,12,15,29
    H,9-11H2,1-2H3,(H,31,32)(
    H4,26,27,28)/t12-,15+/m0/
    s1;
    XCNBPRROAQZFCF-SWLSCSKDSA-N    		 C[CH](N1C[CH](CNC(N)=N)OC1=O)c2cccc3c2[n
    H]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4;
    C[C@H](N1C[C@@H](CNC(N)=N)OC1=O)c2cccc3
    c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F
    )c4; CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS
    (=O)(=O)C)C(=O)O)N4CC(OC4=O)CNC(=N)N; [H
    ]/N=C(/N)\NCC1CN(C(=O)O1)[C@@H](C)c2cccc
    3c2[nH]c(c3c4ccc(c(c4)F)CS(=O)(=O)C)C(=O
    )O    		 7-[(1~{S})-1-[5-(carbamimidamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    44310
    YK7
    CHEMBL4868487    		 4 C22 H24 N6 O2 InChI=1S/C22H24N6O2/c1-28
    -9-8-14-11-19(30-2)18(10-
    15(14)13-28)26-22-24-12-1
    7(20(23)29)21(27-22)25-16
    -6-4-3-5-7-16/h3-7,10-12H
    ,8-9,13H2,1-2H3,(H2,23,29
    )(H2,24,25,26,27);
    GECWYEGIHOUDQU-UHFFFAOYSA-N    		 CN1CCc2cc(c(cc2C1)Nc3ncc(c(n3)Nc4ccccc4)
    C(=O)N)OC; COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N
    )=O)c(Nc4ccccc4)n3; NC(=O)c1cnc(nc1Nc1cc
    ccc1)Nc1cc2CN(C)CCc2cc1OC    		 4-anilino-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
    44311
    YK8    		 1 C28 H48 O2 InChI=1S/C28H48O2/c1-19(2
    )8-6-7-15-28(5,30)25-12-1
    1-23-22-10-9-20-18-21(29)
    13-16-26(20,3)24(22)14-17
    -27(23,25)4/h9,19,21-25,2
    9-30H,6-8,10-18H2,1-5H3/t
    21-,22-,23-,24-,25-,26-,2
    7-,28-/m0/s1;
    SVUJFWOKISPNOQ-VXBMVYAYSA-N    		 CC(C)CCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3
    CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
    ; CC(C)CCCC[C](C)(O)[CH]1CC[CH]2[CH]3CC=
    C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C; CC(C)C
    CCC[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H
    ]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O;
    CC(C)CCCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CC
    C(C4)O)C)C)O    		 20alpha-hydroxy-20-(5-methylhexyl)cholesterol
    44312
    YK9
    CHEMBL1917725
    ZINC000073196873    		 1 C19 H11 N3 O InChI=1S/C19H11N3O/c23-18
    -12-5-2-1-4-11(12)17-13(1
    8)6-3-7-14(17)19-21-15-8-
    9-20-10-16(15)22-19/h1-10
    H,(H,21,22);
    MAPDUHHTXROZLC-UHFFFAOYSA-N    		 O=C4c3cccc(c2nc1cnccc1n2)c3c5ccccc45; c1
    ccc2c(c1)-c3c(cccc3C2=O)c4[nH]c5ccncc5n4
    ; O=C1c2ccccc2c3c(cccc13)c4[nH]c5ccncc5n
    4    		 4-(1H-IMIDAZO[4,5-C]PYRIDIN-2-YL)FLUOREN-9-ONE
    44313
    YKA    		 2 C23 H37 F2 N3 O8 S InChI=1S/C23H37F2N3O8S/c1
    -13(2)11-16(28-21(32)36-2
    2(3,4)15-5-8-23(24,25)9-6
    -15)19(30)27-17(20(31)37(
    33,34)35)12-14-7-10-26-18
    (14)29/h10,13-17,20,31H,5
    -9,11-12H2,1-4H3,(H,27,30
    )(H,28,32)(H,33,34,35)/t1
    4-,16-,17-,20+/m0/s1;
    AFVXFMYQWMALEA-JWWIWJDOSA-N    		 CC(C)CC(C(=O)NC(CC1CC=NC1=O)C(O)S(=O)(=O
    )O)NC(=O)OC(C)(C)C2CCC(CC2)(F)F; CC(C)C[
    C@@H](C(=O)N[C@@H](C[C@@H]1CC=NC1=O)C(O)
    S(=O)(=O)O)NC(=O)OC(C)(C)C2CCC(CC2)(F)F;
    CC(C)C[C@H](NC(=O)OC(C)(C)C1CCC(F)(F)CC
    1)C(=O)N[C@@H](C[C@@H]2CC=NC2=O)[C@H](O)
    [S](O)(=O)=O; CC(C)C[CH](NC(=O)OC(C)(C)C
    1CCC(F)(F)CC1)C(=O)N[CH](C[CH]2CC=NC2=O)
    [CH](O)[S](O)(=O)=O; O=C1N=CCC1CC(NC(=O)
    C(CC(C)C)NC(=O)OC(C)(C)C1CCC(F)(F)CC1)C(
    O)S(=O)(=O)O    		 (1R,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid
    44314
    YKB
    ZINC000073196874    		 1 C23 H19 N5 O2 InChI=1S/C23H19N5O2/c24-1
    9(29)8-9-20(30)28-22-14-5
    -2-1-4-13(14)21-15(22)6-3
    -7-16(21)23-26-17-10-11-2
    5-12-18(17)27-23/h1-7,10-
    12,22H,8-9H2,(H2,24,29)(H
    ,26,27)(H,28,30)/t22-/m1/
    s1;
    ROTVJYWUPWSGIX-JOCHJYFZSA-N    		 c1ccc2c(c1)-c3c(cccc3[C@@H]2NC(=O)CCC(=O
    )N)c4[nH]c5cnccc5n4; c1ccc2c(c1)-c3c(ccc
    c3C2NC(=O)CCC(=O)N)c4[nH]c5cnccc5n4; NC(
    =O)CCC(=O)N[CH]1c2ccccc2c3c1cccc3c4[nH]c
    5cnccc5n4; NC(=O)CCC(=O)N[C@@H]1c2ccccc2
    c3c1cccc3c4[nH]c5cnccc5n4; O=C(N)CCC(=O)
    NC5c1ccccc1c4c5cccc4c3nc2ccncc2n3    		 N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-SUCCINAMIDE
    44315
    YKC
    ZINC000072318452    		 1 C25 H17 N5 O InChI=1S/C25H17N5O/c31-25
    (15-8-11-26-12-9-15)30-23
    -17-5-2-1-4-16(17)22-18(2
    3)6-3-7-19(22)24-28-20-10
    -13-27-14-21(20)29-24/h1-
    14,23H,(H,28,29)(H,30,31)
    /t23-/m1/s1;
    NEEVLWIWDHBTEB-HSZRJFAPSA-N    		 c1ccc2c(c1)-c3c(cccc3[C@@H]2NC(=O)c4ccnc
    c4)c5[nH]c6cnccc6n5; O=C(N[CH]1c2ccccc2c
    3c1cccc3c4[nH]c5cnccc5n4)c6ccncc6; c1ccc
    2c(c1)-c3c(cccc3C2NC(=O)c4ccncc4)c5[nH]c
    6cnccc6n5; O=C(N[C@@H]1c2ccccc2c3c1cccc3
    c4[nH]c5cnccc5n4)c6ccncc6; O=C(c1ccncc1)
    NC6c2ccccc2c5c6cccc5c4nc3ccncc3n4    		 N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL-ISONICOTINAMIDE
    44316
    YKD    		 2 C23 H37 F2 N3 O8 S InChI=1S/C23H37F2N3O8S/c1
    -13(2)11-16(28-21(32)36-2
    2(3,4)15-5-8-23(24,25)9-6
    -15)19(30)27-17(20(31)37(
    33,34)35)12-14-7-10-26-18
    (14)29/h10,13-17,20,31H,5
    -9,11-12H2,1-4H3,(H,27,30
    )(H,28,32)(H,33,34,35)/t1
    4-,16-,17-,20-/m0/s1;
    AFVXFMYQWMALEA-VERUCKTNSA-N    		 CC(C)CC(C(=O)NC(CC1CC=NC1=O)C(O)S(=O)(=O
    )O)NC(=O)OC(C)(C)C2CCC(CC2)(F)F; CC(C)C[
    C@@H](C(=O)N[C@@H](C[C@@H]1CC=NC1=O)C(O)
    S(=O)(=O)O)NC(=O)OC(C)(C)C2CCC(CC2)(F)F;
    CC(C)C[C@H](NC(=O)OC(C)(C)C1CCC(F)(F)CC
    1)C(=O)N[C@@H](C[C@@H]2CC=NC2=O)[C@@H](O
    )[S](O)(=O)=O; CC(C)C[CH](NC(=O)OC(C)(C)
    C1CCC(F)(F)CC1)C(=O)N[CH](C[CH]2CC=NC2=O
    )[CH](O)[S](O)(=O)=O; O=C1N=CCC1CC(NC(=O
    )C(CC(C)C)NC(=O)OC(C)(C)C1CCC(F)(F)CC1)C
    (O)S(=O)(=O)O    		 (1S,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid
    44317
    YKE
    ZINC000095920693    		 1 C29 H19 N5 O InChI=1S/C29H19N5O/c35-29
    (20-8-4-12-23-17(20)11-5-
    14-31-23)34-27-19-7-2-1-6
    -18(19)26-21(27)9-3-10-22
    (26)28-32-24-13-15-30-16-
    25(24)33-28/h1-16,22H,(H,
    32,33)(H,34,35)/t22-/m1/s
    1;
    YDMHGGAKCRWQBD-JOCHJYFZSA-N    		 O=C(NC1=C2C=CC=CC2=C3[CH](C=CC=C13)c4[nH
    ]c5cnccc5n4)c6cccc7ncccc67; O=C(c2c1cccn
    c1ccc2)NC=6C5=CC=CC(c4nc3ccncc3n4)C5=C7C
    =CC=CC=67; c1cc(c2cccnc2c1)C(=O)NC3=C4C=
    CC=CC4=C5C3=CC=CC5c6[nH]c7cnccc7n6; O=C(
    NC1=C2C=CC=CC2=C3[C@@H](C=CC=C13)c4[nH]c
    5cnccc5n4)c6cccc7ncccc67    		 N-[(4R)-4-(3H-imidazo[4,5-c]pyridin-2-yl)-4H-fluoren-9-yl]quinoline-5-carboxamide
    44318
    YKF    		 1 C23 H21 N3 O5 InChI=1S/C23H21N3O5/c1-16
    -13-18(26(15-27)25-23(29)
    30-2)11-12-21(16)24-22(28
    )17-7-6-10-20(14-17)31-19
    -8-4-3-5-9-19/h3-15H,1-2H
    3,(H,24,28)(H,25,29);
    IFPAECUTANEMNN-UHFFFAOYSA-N    		 COC(=O)NN(C=O)c1ccc(NC(=O)c2cccc(Oc3cccc
    c3)c2)c(C)c1; Cc1cc(ccc1NC(=O)c2cccc(c2)
    Oc3ccccc3)N(C=O)NC(=O)OC; O=C(OC)NN(C=O)
    c1ccc(NC(=O)c2cc(Oc3ccccc3)ccc2)c(C)c1    		 methyl 2-formyl-2-[3-methyl-4-(3-phenoxybenzamido)phenyl]hydrazine-1-carboxylate
    44319
    YKG
    CHEMBL4519591
    ZINC000621485606    		 3 C11 H10 Br O5 P InChI=1S/C11H10BrO5P/c1-6
    -2-8(12)11-7(5-18(14,15)1
    6)4-10(13)17-9(11)3-6/h2-
    4H,5H2,1H3,(H2,14,15,16);
    AVDUOTYJUPESMO-UHFFFAOYSA-N    		 Cc1cc2c(c(c1)Br)C(=CC(=O)O2)CP(=O)(O)O;
    Cc2cc(Br)c1C(CP(=O)(O)O)=CC(=O)Oc1c2; Cc
    1cc(Br)c2C(=CC(=O)Oc2c1)C[P](O)(O)=O    		 [(5-bromo-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
    44320
    YKH    		 1 C24 H26 N4 O6 InChI=1S/C24H26N4O6/c1-12
    (28-11-24(34-23(28)32)7-1
    3(8-24)9-25)15-4-3-5-16-1
    8(20(22(30)31)27-19(15)16
    )14-6-17(29)21(33-2)26-10
    -14/h3-6,10,12-13,27,29H,
    7-9,11,25H2,1-2H3,(H,30,3
    1)/t12-,13-,24-/m0/s1;
    QWLRMDNLVJGYPL-ORPWPGRKSA-N    		 COc1ncc(cc1O)c2c([nH]c3c(cccc23)[CH](C)N
    4C[C]5(C[CH](CN)C5)OC4=O)C(O)=O; COc1ncc
    (cc1O)c2c([nH]c3c(cccc23)[C@H](C)N4C[C@]
    5(C[C@@H](CN)C5)OC4=O)C(O)=O; CC(c1cccc2
    c1[nH]c(c2c3cc(c(nc3)OC)O)C(=O)O)N4CC5(C
    C(C5)CN)OC4=O; C[C@@H](c1cccc2c1[nH]c(c2
    c3cc(c(nc3)OC)O)C(=O)O)N4CC5(CC(C5)CN)OC
    4=O    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(6-methoxy-5-oxidanyl-pyridin-3-yl)-1~{H}-indole-2-carboxylic acid
    44321
    YKI
    CHEMBL1917878
    ZINC000072318449    		 1 C27 H18 N6 O InChI=1S/C27H18N6O/c34-27
    (18-9-13-30-25-17(18)8-12
    -29-25)33-24-16-5-2-1-4-1
    5(16)23-19(24)6-3-7-20(23
    )26-31-21-10-11-28-14-22(
    21)32-26/h1-14,24H,(H,29,
    30)(H,31,32)(H,33,34)/t24
    -/m1/s1;
    UIRMQSUQFQMQHL-XMMPIXPASA-N    		 c1ccc2c(c1)-c3c(cccc3[C@@H]2NC(=O)c4ccnc
    5c4cc[nH]5)c6[nH]c7cnccc7n6; O=C(N[C@@H]
    1c2ccccc2c3c1cccc3c4[nH]c5cnccc5n4)c6ccn
    c7[nH]ccc67; c1ccc2c(c1)-c3c(cccc3C2NC(=
    O)c4ccnc5c4cc[nH]5)c6[nH]c7cnccc7n6; O=C
    (N[CH]1c2ccccc2c3c1cccc3c4[nH]c5cnccc5n4
    )c6ccnc7[nH]ccc67; O=C(c1ccnc2c1ccn2)NC7
    c3ccccc3c6c(c4nc5ccncc5n4)cccc67    		 1-H-PYRROLO[2,3-B]PYRIDINE-4-CARBOXYLIC ACID [4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-AMIDE
    44322
    YKJ
    ZINC000072318450    		 1 C25 H18 N6 O InChI=1S/C25H18N6O/c26-21
    -12-14(8-11-28-21)25(32)3
    1-23-16-5-2-1-4-15(16)22-
    17(23)6-3-7-18(22)24-29-1
    9-9-10-27-13-20(19)30-24/
    h1-13,23H,(H2,26,28)(H,29
    ,30)(H,31,32)/t23-/m1/s1;
    MLQIPNRXDPWOES-HSZRJFAPSA-N    		 Nc1cc(ccn1)C(=O)N[CH]2c3ccccc3c4c2cccc4c
    5[nH]c6cnccc6n5; O=C(c1ccnc(N)c1)NC6c2cc
    ccc2c5c6cccc5c4nc3ccncc3n4; c1ccc2c(c1)-
    c3c(cccc3C2NC(=O)c4ccnc(c4)N)c5[nH]c6cnc
    cc6n5; c1ccc2c(c1)-c3c(cccc3[C@@H]2NC(=O
    )c4ccnc(c4)N)c5[nH]c6cnccc6n5; Nc1cc(ccn
    1)C(=O)N[C@@H]2c3ccccc3c4c2cccc4c5[nH]c6
    cnccc6n5    		 2-AMINO-N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)--9H-FLUOREN-9-YL]-ISONICOTINAMIDE
    44323
    YKK    		 1 C7 H6 O3 InChI=1S/C7H6O3/c1-4-2-6(
    9)7(10)3-5(4)8/h2-3,10H,1
    H3;
    BMBZVGUSOUAIMK-UHFFFAOYSA-N    		 CC1=CC(=O)C(=CC1=O)O 2-methyl-5-oxidanyl-cyclohexa-2,5-diene-1,4-dione
    44324
    YKL    		 1 C46 H59 Cl F N7 O8 S InChI=1S/C46H59ClFN7O8S/c
    1-30-7-12-40(48)46(60-4,2
    8-53-15-16-54-17-19-61-25
    -35(54)23-53)41-33(13-18-
    62-41)22-55-27-45(14-5-6-
    31-20-34(47)9-10-37(31)45
    )29-63-39-11-8-32(21-38(3
    9)55)42(56)50-64(58,26-30
    )51-43(57)36-24-52(2)49-4
    4(36)59-3/h8-12,20-21,24,
    30,33,35,41H,5-7,13-19,22
    -23,25-29H2,1-4H3,(H,50,5
    1,56,57,58)/b40-12-/t30-,
    33-,35-,41+,45-,46+,64-/m
    0/s1;
    ZIQIEGUTYXQCOR-SWIREPECSA-N    		 Cn1cc(c(OC)n1)C(=O)NS1(=O)=NC(=O)c2cc3N(
    CC4(CCCc5cc(Cl)ccc54)COc3cc2)CC2CCOC2C(C
    N2CC3COCCN3CC2)(OC)C(F)=CCC(C)C1; COc1nn
    (C)cc1C(=O)N[S]2(=NC(=O)c3ccc4OC[C]5(CCC
    c6cc(Cl)ccc56)CN(C[CH]7CCO[CH]7[C](CN8CC
    N9CCOC[CH]9C8)(OC)C(=CC[CH](C)C2)F)c4c3)
    =O; CC1CC=C(C(C2C(CCO2)CN3CC4(CCCc5c4ccc
    (c5)Cl)COc6c3cc(cc6)C(=O)N=S(=O)(C1)NC(=
    O)c7cn(nc7OC)C)(CN8CCN9CCOCC9C8)OC)F; C[
    C@H]1C/C=C(/[C@@]([C@H]2[C@@H](CCO2)CN3C
    [C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=
    O)N=S(=O)(C1)NC(=O)c7cn(nc7OC)C)(CN8CCN9
    CCOC[C@@H]9C8)OC)\F; COc1nn(C)cc1C(=O)N[
    S@]2(=NC(=O)c3ccc4OC[C@]5(CCCc6cc(Cl)ccc
    56)CN(C[C@@H]7CCO[C@H]7[C@](CN8CCN9CCOC[
    C@@H]9C8)(OC)/C(=C/C[C@H](C)C2)F)c4c3)=O    		 N-[(1'S,3aS,5R,15S,17S,19Z,21S,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1H-pyrazole-4-carboxamide
    44325
    YKM    		 2 C22 H37 F2 N3 O8 S InChI=1S/C22H37F2N3O8S/c1
    -12(2)10-16(27-21(31)35-1
    3(3)14-4-7-22(23,24)8-5-1
    4)19(29)26-17(20(30)36(32
    ,33)34)11-15-6-9-25-18(15
    )28/h12-17,20,30H,4-11H2,
    1-3H3,(H,25,28)(H,26,29)(
    H,27,31)(H,32,33,34)/t13-
    ,15-,16-,17-,20+/m0/s1;
    YRNJEPAFOLVHMN-GINSCSNVSA-N    		 CC(C)C[CH](NC(=O)O[CH](C)C1CCC(F)(F)CC1)
    C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=
    O)=O; CC(C)CC(NC(=O)OC(C)C1CCC(F)(F)CC1)
    C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O; CC(C)
    C[C@H](NC(=O)O[C@@H](C)C1CCC(F)(F)CC1)C(
    =O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O
    )(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)
    S(=O)(=O)O)NC(=O)OC(C)C2CCC(CC2)(F)F; C[
    C@@H](C1CCC(CC1)(F)F)OC(=O)N[C@@H](CC(C)
    C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O)
    (=O)O    		 (1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)ethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    44326
    YKN
    CHEMBL1923857
    ZINC000001862182    		 2 C13 H9 F2 N3 O S InChI=1S/C13H9F2N3OS/c1-8
    -6-7-16-12(17-8)20-13(14,
    15)11-18-9-4-2-3-5-10(9)1
    9-11/h2-7H,1H3;
    VJAIXDQDRKEAAZ-UHFFFAOYSA-N    		 Cc1ccnc(n1)SC(c2nc3ccccc3o2)(F)F; FC(F)(
    Sc1nc(ccn1)C)c2nc3ccccc3o2; Cc1ccnc(SC(F
    )(F)c2oc3ccccc3n2)n1    		 2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE
    44327
    YKO    		 1 C23 H23 F N4 O5 InChI=1S/C23H23FN4O5/c1-1
    1(28-10-23(33-22(28)32)6-
    12(7-23)8-25)14-3-2-4-15-
    17(19(21(30)31)27-18(14)1
    5)13-5-16(24)20(29)26-9-1
    3/h2-5,9,11-12,27H,6-8,10
    ,25H2,1H3,(H,26,29)(H,30,
    31)/t11-,12-,23-/m0/s1;
    PWIXGVSRGNKFLQ-RSPIHXBNSA-N    		 CC(c1cccc2c1[nH]c(c2C3=CNC(=O)C(=C3)F)C(
    =O)O)N4CC5(CC(C5)CN)OC4=O; C[C@H](N1C[C@
    @]2(C[C@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(
    O)=O)c4C5=CNC(=O)C(=C5)F; C[C@@H](c1cccc
    2c1[nH]c(c2C3=CNC(=O)C(=C3)F)C(=O)O)N4CC
    5(CC(C5)CN)OC4=O; C[CH](N1C[C]2(C[CH](CN
    )C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4C5=CNC
    (=O)C(=C5)F    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(5-fluoranyl-6-oxidanylidene-1~{H}-pyridin-3-yl)-1~{H}-indole-2-carboxylic acid
    44328
    YKP    		 2 C22 H37 F2 N3 O8 S InChI=1S/C22H37F2N3O8S/c1
    -12(2)10-16(27-21(31)35-1
    3(3)14-4-7-22(23,24)8-5-1
    4)19(29)26-17(20(30)36(32
    ,33)34)11-15-6-9-25-18(15
    )28/h12-17,20,30H,4-11H2,
    1-3H3,(H,25,28)(H,26,29)(
    H,27,31)(H,32,33,34)/t13-
    ,15-,16-,17-,20-/m0/s1;
    YRNJEPAFOLVHMN-ZZKADIETSA-N    		 CC(C)C[CH](NC(=O)O[CH](C)C1CCC(F)(F)CC1)
    C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=
    O)=O; CC(C)C[C@H](NC(=O)O[C@@H](C)C1CCC(
    F)(F)CC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C
    @@H](O)[S](O)(=O)=O; CC(C)CC(NC(=O)OC(C)
    C1CCC(F)(F)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(
    =O)(=O)O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O
    )S(=O)(=O)O)NC(=O)OC(C)C2CCC(CC2)(F)F; C
    [C@@H](C1CCC(CC1)(F)F)OC(=O)N[C@@H](CC(C
    )C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O
    )(=O)O    		 (1S,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)ethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    44329
    YKQ    		 3 C26 H26 F N7 O2 InChI=1S/C26H26FN7O2/c1-3
    -23(35)29-17-5-4-6-19(15-
    17)36-25-20-9-10-28-24(20
    )31-26(32-25)30-18-7-8-22
    (21(27)16-18)34-13-11-33(
    2)12-14-34/h3-10,15-16H,1
    ,11-14H2,2H3,(H,29,35)(H2
    ,28,30,31,32);
    UOFYSRZSLXWIQB-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(Nc3nc4[nH]ccc4c(Oc5cccc
    (NC(=O)C=C)c5)n3)cc2F; CN1CCN(CC1)c2ccc(
    cc2F)Nc3nc4c(cc[nH]4)c(n3)Oc5cccc(c5)NC(
    =O)C=C    		 Abivertinib;
    ~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
    44330
    YKR
    ZINC000098209643    		 0 C13 H19 N O5 InChI=1S/C13H19NO5/c14-10
    -11(16)12(9(6-15)19-13(10
    )17)18-7-8-4-2-1-3-5-8/h1
    -5,9-13,15-17H,6-7,14H2/t
    9-,10-,11-,12-,13+/m1/s1;
    IFOCVXNXLGGVEE-VEGXAWMVSA-N    		 c1ccc(cc1)COC2C(OC(C(C2O)N)O)CO; c1ccc(c
    c1)CO[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O
    )N)O)CO; OC2C(OCc1ccccc1)C(OC(O)C2N)CO;
    N[CH]1[CH](O)O[CH](CO)[CH](OCc2ccccc2)[C
    H]1O; N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O
    Cc2ccccc2)[C@@H]1O    		 2-amino-4-O-benzyl-2-deoxy-alpha-D-glucopyranose;
    4-benzyl-alpha-D-glucosamine;
    2-amino-4-O-benzyl-2-deoxy-alpha-D-glucose;
    2-amino-4-O-benzyl-2-deoxy-D-glucose;
    2-amino-4-O-benzyl-2-deoxy-glucose
    44331
    YKS    		 2 C28 H41 F2 N3 O8 S InChI=1S/C28H41F2N3O8S/c1
    -17(2)14-21(25(35)32-22(2
    6(36)42(38,39)40)16-20-10
    -13-31-24(20)34)33-27(37)
    41-23(15-18-6-4-3-5-7-18)
    19-8-11-28(29,30)12-9-19/
    h3-7,17,19-23,26,36H,8-16
    H2,1-2H3,(H,31,34)(H,32,3
    5)(H,33,37)(H,38,39,40)/t
    20-,21-,22-,23-,26+/m0/s1;
    PDAAZWNVPCMYBL-NRAAZAKSSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)O[C@@H](Cc2ccccc2
    )C3CCC(CC3)(F)F; CC(C)CC(NC(=O)OC(Cc1ccc
    cc1)C1CCC(F)(F)CC1)C(=O)NC(CC1CCNC1=O)C(
    O)S(=O)(=O)O; CC(C)C[C@H](NC(=O)O[C@@H](
    Cc1ccccc1)C2CCC(F)(F)CC2)C(=O)N[C@@H](C[
    C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O; CC(C
    )C[CH](NC(=O)O[CH](Cc1ccccc1)C2CCC(F)(F)
    CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](
    O)(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O
    )S(=O)(=O)O)NC(=O)OC(Cc2ccccc2)C3CCC(CC3
    )(F)F    		 (1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    44332
    YKT    		 1 C41 H54 Cl F N4 O7 S InChI=1S/C41H54ClFN4O7S/c
    1-27-6-11-37(43)41(51-3,2
    5-45-14-15-46-16-18-52-23
    -33(46)22-45)38-31(12-17-
    53-38)21-47-24-40(13-4-5-
    29-19-32(42)8-9-34(29)40)
    26-54-36-10-7-30(20-35(36
    )47)39(48)44-55(49,50)28(
    27)2/h7-11,19-20,27-28,31
    ,33,38H,4-6,12-18,21-26H2
    ,1-3H3,(H,44,48)/b37-11-/
    t27-,28+,31-,33-,38+,40-,
    41-/m0/s1;
    QEOQESSJCWPPFN-LTZCYWJISA-N    		 CO[C]1(CN2CCN3CCOC[CH]3C2)[CH]4OCC[CH]4C
    N5C[C]6(CCCc7cc(Cl)ccc67)COc8ccc(cc58)C(
    =O)N[S](=O)(=O)[CH](C)[CH](C)CC=C1F; Clc
    1cc2CCCC3(CN4CC5CCOC5C(CN5CC6COCCN6CC5)(
    OC)C(F)=CCC(C)C(C)S(=O)(=O)NC(=O)c5cc4c(
    cc5)OC3)c2cc1; C[C@H]1C/C=C(/[C@]([C@H]2
    [C@@H](CCO2)CN3C[C@@]4(CCCc5c4ccc(c5)Cl)
    COc6c3cc(cc6)C(=O)NS(=O)(=O)[C@@H]1C)(CN
    7CCN8CCOC[C@@H]8C7)OC)\F; CO[C@]\1(CN2CC
    N3CCOC[C@@H]3C2)[C@@H]4OCC[C@H]4CN5C[C@@
    ]6(CCCc7cc(Cl)ccc67)COc8ccc(cc58)C(=O)N[
    S](=O)(=O)[C@H](C)[C@@H](C)C/C=C\1F; CC1
    CC=C(C(C2C(CCO2)CN3CC4(CCCc5c4ccc(c5)Cl)
    COc6c3cc(cc6)C(=O)NS(=O)(=O)C1C)(CN7CCN8
    CCOCC8C7)OC)F    		 (1'S,3aS,5R,16R,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione
    44333
    YKU
    CHEMBL190270
    ZINC000003986698    		 3 C23 H16 N4 O InChI=1S/C23H16N4O/c24-16
    -17-8-7-11-19(14-17)23(28
    )25-22-15-21(18-9-3-1-4-1
    0-18)26-27(22)20-12-5-2-6
    -13-20/h1-15H,(H,25,28);
    BKUIZWILNWHFHD-UHFFFAOYSA-N    		 N#Cc1cccc(c1)C(=O)Nc1cc(nn1c1ccccc1)c1cc
    ccc1; O=C(Nc1cc(nn1c2ccccc2)c3ccccc3)c4c
    ccc(c4)C#N; c1ccc(cc1)c2cc(n(n2)c3ccccc3
    )NC(=O)c4cccc(c4)C#N    		 3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
    44334
    YKV    		 2 C28 H41 F2 N3 O8 S InChI=1S/C28H41F2N3O8S/c1
    -17(2)14-21(25(35)32-22(2
    6(36)42(38,39)40)16-20-10
    -13-31-24(20)34)33-27(37)
    41-23(15-18-6-4-3-5-7-18)
    19-8-11-28(29,30)12-9-19/
    h3-7,17,19-23,26,36H,8-16
    H2,1-2H3,(H,31,34)(H,32,3
    5)(H,33,37)(H,38,39,40)/t
    20-,21-,22-,23-,26-/m0/s1;
    PDAAZWNVPCMYBL-KQWWLPFYSA-N    		 CC(C)C[C@H](NC(=O)O[C@@H](Cc1ccccc1)C2CC
    C(F)(F)CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)
    [C@@H](O)[S](O)(=O)=O; CC(C)C[C@@H](C(=O
    )N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)
    NC(=O)O[C@@H](Cc2ccccc2)C3CCC(CC3)(F)F;
    CC(C)CC(NC(=O)OC(Cc1ccccc1)C1CCC(F)(F)CC
    1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O; CC(
    C)C[CH](NC(=O)O[CH](Cc1ccccc1)C2CCC(F)(F
    )CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S]
    (O)(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(
    O)S(=O)(=O)O)NC(=O)OC(Cc2ccccc2)C3CCC(CC
    3)(F)F    		 (1S,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    44335
    YKW    		 3 C18 H20 Cl N7 InChI=1S/C18H20ClN7/c1-2-
    25-9-11-26(12-10-25)18-23
    -16-15(20-7-8-21-16)17(24
    -18)22-14-5-3-13(19)4-6-1
    4/h3-8H,2,9-12H2,1H3,(H,2
    1,22,23,24);
    BZUWWBFNILEVHG-UHFFFAOYSA-N    		 CCN1CCN(CC1)c2nc3c(c(n2)Nc4ccc(cc4)Cl)nc
    cn3; CCN1CCN(CC1)c2nc(Nc3ccc(Cl)cc3)c4nc
    cnc4n2    		 ~{N}-(4-chlorophenyl)-2-(4-ethylpiperazin-1-yl)pteridin-4-amine
    44336
    YKX    		 1 C38 H45 Cl F N5 O7 S InChI=1S/C38H45ClFN5O7S/c
    1-23-7-11-30(40)34(49-3)3
    3-26(13-15-51-33)18-45-21
    -38(14-5-6-24-16-27(39)9-
    10-29(24)38)22-52-32-12-8
    -25(17-31(32)45)35(46)42-
    53(48,20-23)43-36(47)28-1
    9-44(2)41-37(28)50-4/h8-1
    2,16-17,19,23,26,33-34H,5
    -7,13-15,18,20-22H2,1-4H3
    ,(H,42,43,46,47,48)/b30-1
    1-/t23-,26-,33+,34-,38-,5
    3-/m0/s1;
    VFFBTCWSTVFCJE-ORYOOTSUSA-N    		 CO[C@@H]\1[C@@H]2OCC[C@H]2CN3C[C@@]4(CCC
    c5cc(Cl)ccc45)COc6ccc(cc36)C(=O)N=[S@@](
    =O)(C[C@@H](C)C/C=C\1F)NC(=O)c7cn(C)nc7O
    C; CC1CC=C(C(C2C(CCO2)CN3CC4(CCCc5c4ccc(
    c5)Cl)COc6c3cc(cc6)C(=O)N=S(=O)(C1)NC(=O
    )c7cn(nc7OC)C)OC)F; C[C@H]1C/C=C(/[C@@H]
    ([C@H]2[C@@H](CCO2)CN3C[C@@]4(CCCc5c4ccc
    (c5)Cl)COc6c3cc(cc6)C(=O)N=S(=O)(C1)NC(=
    O)c7cn(nc7OC)C)OC)\F; CO[CH]1[CH]2OCC[CH
    ]2CN3C[C]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36
    )C(=O)N=[S](=O)(C[CH](C)CC=C1F)NC(=O)c7c
    n(C)nc7OC; Cn1cc(c(OC)n1)C(=O)NS1(=O)=NC
    (=O)c2cc3N(CC4(CCCc5cc(Cl)ccc54)COc3cc2)
    CC2CCOC2C(OC)C(F)=CCC(C)C1    		 N-[(1'S,3aS,5R,15S,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1H-pyrazole-4-carboxamide
    44337
    YKY    		 2 C21 H28 F N3 O8 S InChI=1S/C21H28FN3O8S/c1-
    12(2)9-16(25-21(29)33-11-
    14-5-3-4-6-15(14)22)19(27
    )24-17(20(28)34(30,31)32)
    10-13-7-8-23-18(13)26/h3-
    6,8,12-13,16-17,20,28H,7,
    9-11H2,1-2H3,(H,24,27)(H,
    25,29)(H,30,31,32)/t13-,1
    6-,17-,20+/m0/s1;
    VAWJCTITNJHIPN-VZYKRBATSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CC=NC1
    =O)C(O)S(=O)(=O)O)NC(=O)OCc2ccccc2F; CC(
    C)CC(C(=O)NC(CC1CC=NC1=O)C(O)S(=O)(=O)O)
    NC(=O)OCc2ccccc2F; CC(C)C[CH](NC(=O)OCc1
    ccccc1F)C(=O)N[CH](C[CH]2CC=NC2=O)[CH](O
    )[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OCc1ccc
    cc1F)C(=O)N[C@@H](C[C@@H]2CC=NC2=O)[C@H]
    (O)[S](O)(=O)=O; O=C1N=CCC1CC(NC(=O)C(CC
    (C)C)NC(=O)OCc1ccccc1F)C(O)S(=O)(=O)O    		 (1R,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid
    44338
    YKZ    		 1 C23 H24 N4 O5 InChI=1S/C23H24N4O5/c1-12
    (27-11-23(32-22(27)31)6-1
    3(7-23)8-24)16-3-2-4-17-1
    8(14-5-15(28)10-25-9-14)2
    0(21(29)30)26-19(16)17/h2
    -5,9-10,12-13,26,28H,6-8,
    11,24H2,1H3,(H,29,30)/t12
    -,13-,23-/m0/s1;
    SVHSJMJSXMTRQF-XCMOZONUSA-N    		 CC(c1cccc2c1[nH]c(c2c3cc(cnc3)O)C(=O)O)N
    4CC5(CC(C5)CN)OC4=O; C[C@H](N1C[C@@]2(C[
    C@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c
    4c5cncc(O)c5; C[C@@H](c1cccc2c1[nH]c(c2c
    3cc(cnc3)O)C(=O)O)N4CC5(CC(C5)CN)OC4=O;
    C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c
    3[nH]c(C(O)=O)c4c5cncc(O)c5    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(5-oxidanylpyridin-3-yl)-1~{H}-indole-2-carboxylic acid
    44339
    YL2
    CHEMBL3087937
    ZINC000098209644    		 1 C16 H17 N3 O6 P2 S InChI=1S/C16H17N3O6P2S/c2
    0-26(21,22)16(27(23,24)25
    )19-14-12-7-13(28-15(12)1
    8-8-17-14)11-5-3-10(4-6-1
    1)9-1-2-9/h3-9,16H,1-2H2,
    (H,17,18,19)(H2,20,21,22)
    (H2,23,24,25);
    VIGDNIIDHDWALF-UHFFFAOYSA-N    		 O=P(O)(O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)C4C
    C4)P(=O)(O)O; O[P](O)(=O)C(Nc1ncnc2sc(cc
    12)c3ccc(cc3)C4CC4)[P](O)(O)=O; c1cc(ccc
    1c2cc3c(ncnc3s2)NC(P(=O)(O)O)P(=O)(O)O)C
    4CC4    		 ({[6-(4-cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid)
    44340
    YL3
    CHEMBL3299047
    ZINC000098209645    		 1 C14 H14 N3 O3 P S InChI=1S/C14H14N3O3PS/c1-
    9-2-4-10(5-3-9)12-6-11-13
    (17-8-21(18,19)20)15-7-16
    -14(11)22-12/h2-7H,8H2,1H
    3,(H,15,16,17)(H2,18,19,2
    0);
    XFTKJMGEXNVSAO-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2sc3ncnc(NC[P](O)(O)=O)c3c2;
    Cc1ccc(cc1)c2cc3c(ncnc3s2)NCP(=O)(O)O;
    O=P(O)(O)CNc1ncnc2sc(cc12)c3ccc(cc3)C    		 ({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl)phosphonic acid
    44341
    YL4    		 1 C22 H20 N3 O4 P S InChI=1S/C22H20N3O4PS/c1-
    13-2-4-14(5-3-13)19-11-17
    -20(23-12-24-22(17)31-19)
    25-21(30(26,27)28)16-6-7-
    18-15(10-16)8-9-29-18/h2-
    7,10-12,21H,8-9H2,1H3,(H,
    23,24,25)(H2,26,27,28)/t2
    1-/m1/s1;
    ORNKDTLGUAHCGN-OAQYLSRUSA-N    		 Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@@H](c4ccc5
    c(c4)CCO5)P(=O)(O)O; Cc1ccc(cc1)c2sc3ncn
    c(N[CH](c4ccc5OCCc5c4)[P](O)(O)=O)c3c2;
    Cc1ccc(cc1)c2sc3ncnc(N[C@@H](c4ccc5OCCc5
    c4)[P](O)(O)=O)c3c2; c1c(ccc2c1CCO2)C(Nc
    3ncnc4sc(cc34)c5ccc(cc5)C)P(O)(O)=O; Cc1
    ccc(cc1)c2cc3c(ncnc3s2)NC(c4ccc5c(c4)CCO
    5)P(=O)(O)O    		 [(R)-(2,3-dihydro-1-benzofuran-5-yl){[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl]phosphonic acid
    44342
    YL5
    CHEMBL4550499    		 3 C21 H19 F N3 O3 P S InChI=1S/C21H19FN3O3PS/c1
    -13-5-7-15(8-6-13)18-11-1
    7-20(23-12-24-21(17)30-18
    )25-19(29(26,27)28)10-14-
    3-2-4-16(22)9-14/h2-9,11-
    12,19H,10H2,1H3,(H,23,24,
    25)(H2,26,27,28)/t19-/m1/
    s1;
    ASWGUDOBPNZODI-LJQANCHMSA-N    		 Cc1ccc(cc1)c2sc3ncnc(N[C@@H](Cc4cccc(F)c
    4)[P](O)(O)=O)c3c2; c1c(cccc1F)CC(P(O)(=
    O)O)Nc2ncnc3c2cc(s3)c4ccc(cc4)C; Cc1ccc(
    cc1)c2sc3ncnc(N[CH](Cc4cccc(F)c4)[P](O)(
    O)=O)c3c2; Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C
    @@H](Cc4cccc(c4)F)P(=O)(O)O; Cc1ccc(cc1)
    c2cc3c(ncnc3s2)NC(Cc4cccc(c4)F)P(=O)(O)O    		 [(1R)-2-(3-fluorophenyl)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}ethyl]phosphonic acid
    44343
    YL6
    CHEMBL4515661    		 3 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-/
    m1/s1;
    ZSPBSSJYWQDARC-LJQANCHMSA-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; c1c
    (Cl)c(C)ccc1c2cc3c(ncnc3s2)NC(Cc4cc(F)cc
    c4)P(O)(=O)O; Cc1ccc(cc1Cl)c2cc3c(ncnc3s
    2)N[C@@H](Cc4cccc(c4)F)P(=O)(O)O; Cc1ccc
    (cc1Cl)c2sc3ncnc(N[CH](Cc4cccc(F)c4)[P](
    O)(O)=O)c3c2    		 [(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-(3-fluorophenyl)ethyl]phosphonic acid
    44344
    YL7    		 2 C21 H28 F N3 O8 S InChI=1S/C21H28FN3O8S/c1-
    12(2)9-16(25-21(29)33-11-
    14-5-3-4-6-15(14)22)19(27
    )24-17(20(28)34(30,31)32)
    10-13-7-8-23-18(13)26/h3-
    6,8,12-13,16-17,20,28H,7,
    9-11H2,1-2H3,(H,24,27)(H,
    25,29)(H,30,31,32)/t13-,1
    6-,17-,20-/m0/s1;
    VAWJCTITNJHIPN-FDRFZEDHSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CC=NC1
    =O)C(O)S(=O)(=O)O)NC(=O)OCc2ccccc2F; CC(
    C)C[C@H](NC(=O)OCc1ccccc1F)C(=O)N[C@@H](
    C[C@@H]2CC=NC2=O)[C@@H](O)[S](O)(=O)=O;
    CC(C)CC(C(=O)NC(CC1CC=NC1=O)C(O)S(=O)(=O
    )O)NC(=O)OCc2ccccc2F; CC(C)C[CH](NC(=O)O
    Cc1ccccc1F)C(=O)N[CH](C[CH]2CC=NC2=O)[CH
    ](O)[S](O)(=O)=O; O=C1N=CCC1CC(NC(=O)C(C
    C(C)C)NC(=O)OCc1ccccc1F)C(O)S(=O)(=O)O    		 (1S,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid
    44345
    YL8    		 2 C9 H4 F6 N4 InChI=1S/C9H4F6N4/c10-8(1
    1,12)5-1-4(7-16-18-19-17-
    7)2-6(3-5)9(13,14)15/h1-3
    H,(H,16,17,18,19);
    KKJFZIQEWZVVIV-UHFFFAOYSA-N    		 c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2n[nH]nn2;
    FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2n[nH]nn2;
    FC(F)(F)c1cc(cc(c1)c1n[NH]nn1)C(F)(F)F    		 5-[3,5-bis(trifluoromethyl)phenyl]-2H-tetrazole
    44346
    YL9    		 1 C24 H26 F N3 O6 S InChI=1S/C24H26FN3O6S/c1-
    13(28-11-16(8-9-26)34-24(
    28)31)17-4-3-5-18-20(22(2
    3(29)30)27-21(17)18)14-6-
    7-15(19(25)10-14)12-35(2,
    32)33/h3-7,10,13,16,27H,8
    -9,11-12,26H2,1-2H3,(H,29
    ,30)/t13-,16?/m0/s1;
    UIIWUALQRYLZNH-KNVGNIICSA-N    		 C[CH](N1C[CH](CCN)OC1=O)c2cccc3c2[nH]c(C
    (O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; C[C@
    H](N1C[C@H](CCN)OC1=O)c2cccc3c2[nH]c(C(O
    )=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; CC(c1c
    ccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C
    (=O)O)N4CC(OC4=O)CCN; C[C@@H](c1cccc2c1[
    nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N
    4CC(OC4=O)CCN    		 7-[(1~{S})-1-[5-(2-azanylethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    44347
    YLA    		 1 C20 H28 N7 O10 P InChI=1S/C20H28N7O10P/c1-
    2-7-34-20(31)23-6-4-3-5-1
    1(21)19(30)37-38(32,33)35
    -8-12-14(28)15(29)18(36-1
    2)27-10-26-13-16(22)24-9-
    25-17(13)27/h1,9-12,14-15
    ,18,28-29H,3-8,21H2,(H,23
    ,31)(H,32,33)(H2,22,24,25
    )/p-1/t11-,12-,14-,15-,18
    -/m1/s1;
    BXXVGWFYYCXKTG-AJKMGBEJSA-M    		 N[CH](CCCCNC(=O)OCC#C)C(=O)O[P](O)(=O)OC
    [CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc2
    3; N[C@H](CCCCNC(=O)OCC#C)C(=O)O[P](O)(=
    O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3
    c(N)ncnc23; O=C(OCC#C)NCCCCC(N)C(=O)OP([
    O-])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O;
    C#CCOC(=O)NCCCCC(C(=O)OP(=O)(O)OCC1C(C(
    C(O1)n2cnc3c2ncnc3N)O)O)N; C#CCOC(=O)NCC
    CC[C@H](C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@
    H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N    		 (S)-2-amino-6-(((prop-2-yn-1-yloxy)carbonyl)amino)hexanoic (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphoric)anhydride
    44348
    YLB    		 1 C20 H32 N7 O9 P InChI=1S/C20H32N7O9P/c1-2
    -5-13(28)23-7-4-3-6-11(21
    )20(31)36-37(32,33)34-8-1
    2-15(29)16(30)19(35-12)27
    -10-26-14-17(22)24-9-25-1
    8(14)27/h9-12,15-16,19,29
    -30H,2-8,21H2,1H3,(H,23,2
    8)(H,32,33)(H2,22,24,25)/
    p-1/t11-,12-,15-,16-,19-/
    m1/s1;
    OAECZBFMQNITMX-JCQVVMGJSA-M    		 O=C(NCCCCC(N)C(=O)OP([O-])(=O)OCC3OC(n2c
    nc1c(ncnc12)N)C(O)C3O)CCC; CCCC(=O)NCCCC
    [C@@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@H](
    [C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; CCCC(
    =O)NCCCCC(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2c
    nc3c2ncnc3N)O)O)N; CCCC(=O)NCCCC[CH](N)C
    (=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1
    O)n2cnc3c(N)ncnc23; CCCC(=O)NCCCC[C@H](C
    (=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H]
    (O1)n2cnc3c2ncnc3N)O)O)N    		 5'-O-({[(2R)-2-amino-6-(butanoylamino)hexanoyl]oxy}phosphinato)adenosine
    44349
    YLC    		 1 C20 H30 N7 O9 P InChI=1S/C20H30N7O9P/c1-2
    -5-13(28)23-7-4-3-6-11(21
    )20(31)36-37(32,33)34-8-1
    2-15(29)16(30)19(35-12)27
    -10-26-14-17(22)24-9-25-1
    8(14)27/h2,5,9-12,15-16,1
    9,29-30H,3-4,6-8,21H2,1H3
    ,(H,23,28)(H,32,33)(H2,22
    ,24,25)/p-1/b5-2+/t11-,12
    -,15-,16-,19-/m1/s1;
    ILVVVZQSKVIFML-XNGPLBMESA-M    		 CC=CC(=O)NCCCC[CH](N)C(=O)O[P](O)(=O)OC[
    CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
    ; CC=CC(=O)NCCCCC(C(=O)OP(=O)(O)OCC1C(C(
    C(O1)n2cnc3c2ncnc3N)O)O)N; C\C=C\C(=O)NC
    CCC[C@@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@
    H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; O=
    C(/C=C/C)NCCCCC(N)C(=O)OP([O-])(=O)OCC3O
    C(n2cnc1c(ncnc12)N)C(O)C3O; C/C=C/C(=O)N
    CCCC[C@H](C(=O)OP(=O)(O)OC[C@@H]1[C@H]([
    C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N    		 5'-O-[({(2R)-2-amino-6-[(2E)-but-2-enoylamino]hexanoyl}oxy)phosphinato]adenosine
    44350
    YLD
    ZINC000095594449    		 2 C21 H30 F N3 O8 S InChI=1S/C21H30FN3O8S/c1-
    12(2)8-16(25-21(29)33-11-
    13-4-3-5-15(22)9-13)19(27
    )24-17(20(28)34(30,31)32)
    10-14-6-7-23-18(14)26/h3-
    5,9,12,14,16-17,20,28H,6-
    8,10-11H2,1-2H3,(H,23,26)
    (H,24,27)(H,25,29)(H,30,3
    1,32)/t14-,16-,17-,20+/m0
    /s1;
    LNGFVEUFXDACOC-JWWIWJDOSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCc2cccc(c2)F; CC(C)C[CH](NC(=O)
    OCc1cccc(F)c1)C(=O)N[CH](C[CH]2CCNC2=O)[
    CH](O)[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OC
    c1cccc(F)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O
    )[C@H](O)[S](O)(=O)=O; CC(C)CC(NC(=O)OCc
    1cccc(F)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(
    =O)O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1
    CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2cccc(c2
    )F    		 (1R,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    44351
    YLE    		 2 C15 H12 N2 O2 InChI=1S/C15H12N2O2/c18-1
    5-14-12(4-6-16-15)11-3-1-
    2-10(13(11)17-14)9-5-7-19
    -8-9/h1-3,5,7-8,17H,4,6H2
    ,(H,16,18);
    RVVFCLYULJUEDG-UHFFFAOYSA-N    		 c1cc2c3c([nH]c2c(c1)c4ccoc4)C(=O)NCC3; O
    =C1NCCc2c1[nH]c3c2cccc3c4cocc4    		 8-(furan-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
    44352
    YLF    		 1 C46 H59 Cl F N7 O8 S InChI=1S/C46H59ClFN7O8S/c
    1-30-7-12-40(48)46(60-4,2
    8-53-15-16-54-17-19-61-25
    -35(54)23-53)41-33(13-18-
    62-41)22-55-27-45(14-5-6-
    31-20-34(47)9-10-37(31)45
    )29-63-39-11-8-32(21-38(3
    9)55)42(56)50-64(58,26-30
    )51-43(57)36-24-52(2)49-4
    4(36)59-3/h8-12,20-21,24,
    30,33,35,41H,5-7,13-19,22
    -23,25-29H2,1-4H3,(H,50,5
    1,56,57,58)/b40-12-/t30-,
    33-,35-,41+,45-,46-,64-/m
    0/s1;
    ZIQIEGUTYXQCOR-UCVDBMATSA-N    		 Cn1cc(c(OC)n1)C(=O)NS1(=O)=NC(=O)c2cc3N(
    CC4(CCCc5cc(Cl)ccc54)COc3cc2)CC2CCOC2C(C
    N2CC3COCCN3CC2)(OC)C(F)=CCC(C)C1; C[C@H]
    1C/C=C(/[C@]([C@H]2[C@@H](CCO2)CN3C[C@@]
    4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)N=S
    (=O)(C1)NC(=O)c7cn(nc7OC)C)(CN8CCN9CCOC[
    C@@H]9C8)OC)\F; COc1nn(C)cc1C(=O)N[S]2(=
    NC(=O)c3ccc4OC[C]5(CCCc6cc(Cl)ccc56)CN(C
    [CH]7CCO[CH]7[C](CN8CCN9CCOC[CH]9C8)(OC)
    C(=CC[CH](C)C2)F)c4c3)=O; COc1nn(C)cc1C(
    =O)N[S@]2(=NC(=O)c3ccc4OC[C@]5(CCCc6cc(C
    l)ccc56)CN(C[C@@H]7CCO[C@H]7[C@@](CN8CCN
    9CCOC[C@@H]9C8)(OC)\C(=C\C[C@H](C)C2)F)c
    4c3)=O; CC1CC=C(C(C2C(CCO2)CN3CC4(CCCc5c
    4ccc(c5)Cl)COc6c3cc(cc6)C(=O)N=S(=O)(C1)
    NC(=O)c7cn(nc7OC)C)(CN8CCN9CCOCC9C8)OC)F    		 N-[(1'S,3aS,5R,15S,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1H-pyrazole-4-carboxamide
    44353
    YLG
    ZINC000019624605    		 3 C10 H13 N InChI=1S/C10H13N/c1-8-10-
    5-3-2-4-9(10)6-7-11-8/h2-
    5,8,11H,6-7H2,1H3/t8-/m1/
    s1;
    QPILYVQSKNWRDD-MRVPVSSYSA-N    		 C[CH]1NCCc2ccccc12; C[C@H]1NCCc2ccccc12;
    CC1c2ccccc2CCN1; C[C@@H]1c2ccccc2CCN1    		 (1R)-1-methyl-1,2,3,4-tetrahydroisoquinoline
    44354
    YLH    		 2 C25 H28 F N3 O6 S InChI=1S/C25H28FN3O6S/c1-
    14(29-12-17(5-4-10-27)35-
    25(29)32)18-6-3-7-19-21(2
    3(24(30)31)28-22(18)19)15
    -8-9-16(20(26)11-15)13-36
    (2,33)34/h3,6-9,11,14,17,
    28H,4-5,10,12-13,27H2,1-2
    H3,(H,30,31)/t14-,17?/m0/
    s1;
    QAHBWVAOQZLFQE-MBIQTGHCSA-N    		 C[C@H](N1C[C@@H](CCCN)OC1=O)c2cccc3c2[nH
    ]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4;
    CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(
    =O)C)C(=O)O)N4CC(OC4=O)CCCN; C[C@@H](c1c
    ccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C
    (=O)O)N4CC(OC4=O)CCCN; C[CH](N1C[CH](CCC
    N)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[
    S](C)(=O)=O)c(F)c4    		 7-[(1~{S})-1-[5-(3-azanylpropyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    44355
    YLI    		 20 C18 H17 Br N2 O2 S InChI=1S/C18H17BrN2O2S/c1
    9-12-6-4-11(5-7-12)18-15-
    3-1-2-14(15)16-10-13(24(2
    0,22)23)8-9-17(16)21-18/h
    1-2,4-10,14-15,18,21H,3H2
    ,(H2,20,22,23)/t14-,15+,1
    8+/m0/s1;
    YNCXHXYZTLIZTO-HDMKZQKVSA-N    		 c1cc(ccc1[C@@H]2[C@@H]3CC=C[C@@H]3c4cc(c
    cc4N2)S(=O)(=O)N)Br; N[S](=O)(=O)c1ccc2N
    [CH]([CH]3CC=C[CH]3c2c1)c4ccc(Br)cc4; c1
    cc(ccc1C2C3CC=CC3c4cc(ccc4N2)S(=O)(=O)N)
    Br; N[S](=O)(=O)c1ccc2N[C@@H]([C@@H]3CC=
    C[C@@H]3c2c1)c4ccc(Br)cc4; NS(=O)(=O)c1c
    cc2NC(C3CC=CC3c2c1)c1ccc(Br)cc1    		 (3aR,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
    44356
    YLJ
    ZINC000095594447    		 2 C21 H30 F N3 O8 S InChI=1S/C21H30FN3O8S/c1-
    12(2)8-16(25-21(29)33-11-
    13-4-3-5-15(22)9-13)19(27
    )24-17(20(28)34(30,31)32)
    10-14-6-7-23-18(14)26/h3-
    5,9,12,14,16-17,20,28H,6-
    8,10-11H2,1-2H3,(H,23,26)
    (H,24,27)(H,25,29)(H,30,3
    1,32)/t14-,16-,17-,20-/m0
    /s1;
    LNGFVEUFXDACOC-VERUCKTNSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCc2cccc(c2)F; CC(C)C[CH](NC(=O)
    OCc1cccc(F)c1)C(=O)N[CH](C[CH]2CCNC2=O)[
    CH](O)[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OC
    c1cccc(F)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O
    )[C@@H](O)[S](O)(=O)=O; CC(C)CC(NC(=O)OC
    c1cccc(F)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)
    (=O)O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]
    1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2cccc(c
    2)F    		 (1S,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    44357
    YLK    		 1 C33 H40 Cl F N2 O6 S InChI=1S/C33H40ClFN2O6S/c
    1-20-6-10-27(35)31(41-3)3
    0-24(12-14-42-30)17-37-18
    -33(13-4-5-22-15-25(34)8-
    9-26(22)33)19-43-29-11-7-
    23(16-28(29)37)32(38)36-4
    4(39,40)21(20)2/h7-11,15-
    16,20-21,24,30-31H,4-6,12
    -14,17-19H2,1-3H3,(H,36,3
    8)/b27-10-/t20-,21+,24-,3
    0+,31-,33-/m0/s1;
    ILSUSGXGXIBNOR-FBRKDVJZSA-N    		 Clc1cc2CCCC3(CN4CC5CCOC5C(OC)C(F)=CCC(C)
    C(C)S(=O)(=O)NC(=O)c5cc4c(cc5)OC3)c2cc1;
    C[C@H]1C/C=C(/[C@@H]([C@H]2[C@@H](CCO2)
    CN3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6
    )C(=O)NS(=O)(=O)[C@@H]1C)OC)\F; CC1CC=C(
    C(C2C(CCO2)CN3CC4(CCCc5c4ccc(c5)Cl)COc6c
    3cc(cc6)C(=O)NS(=O)(=O)C1C)OC)F; CO[C@@H
    ]/1[C@@H]2OCC[C@H]2CN3C[C@@]4(CCCc5cc(Cl
    )ccc45)COc6ccc(cc36)C(=O)N[S](=O)(=O)[C@
    H](C)[C@@H](C)C\C=C/1F; CO[CH]1[CH]2OCC[
    CH]2CN3C[C]4(CCCc5cc(Cl)ccc45)COc6ccc(cc
    36)C(=O)N[S](=O)(=O)[CH](C)[CH](C)CC=C1F    		 (1'S,3aS,5R,16R,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-etheno-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione
    44358
    YLL    		 9 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-/m1/s1;
    QFYQIWDMMSKNFF-NYLBLOMBSA-N    		 C(C1C(C(C(C(C1O)O)O)O)O)O; C(C1[C@H]([C@
    @H](C([C@H]([C@@H]1O)O)O)O)O)O; OC[CH]1[
    CH](O)[CH](O)[CH](O)[CH](O)[CH]1O; OC[C@
    @H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[
    C@@H]1O; OC1C(C(O)C(O)C(O)C1O)CO    		 (1R,2S,3S,4S,5R,6R)-6-(HYDROXYMETHYL)CYCLOHEXANE-1,2,3,4,5-PENTOL
    44359
    YLM
    ZINC000095594640    		 4 C21 H30 F N3 O8 S InChI=1S/C21H30FN3O8S/c1-
    12(2)9-16(25-21(29)33-11-
    13-3-5-15(22)6-4-13)19(27
    )24-17(20(28)34(30,31)32)
    10-14-7-8-23-18(14)26/h3-
    6,12,14,16-17,20,28H,7-11
    H2,1-2H3,(H,23,26)(H,24,2
    7)(H,25,29)(H,30,31,32)/t
    14-,16-,17-,20+/m0/s1;
    SXLHHGJXSMBQOQ-JWWIWJDOSA-N    		 CC(C)C[C@H](NC(=O)OCc1ccc(F)cc1)C(=O)N[C
    @@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=
    O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(
    =O)O)NC(=O)OCc2ccc(cc2)F; CC(C)C[C@@H](C
    (=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O
    )O)NC(=O)OCc2ccc(cc2)F; CC(C)CC(NC(=O)OC
    c1ccc(F)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)
    (=O)O; CC(C)C[CH](NC(=O)OCc1ccc(F)cc1)C(
    =O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)
    =O    		 (1R,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    44360
    YLN    		 2 C10 H10 B F6 N4 O2 InChI=1S/C10H10BF6N4O2/c1
    -20-7(3-5(18-20)9(12,13)1
    4)11(22,23)8-4-6(10(15,16
    )17)19-21(8)2/h3-4,22-23H
    ,1-2H3/q-1;
    XCHJAGXOPCFIKR-UHFFFAOYSA-N    		 Cn1nc(cc1[B-](O)(O)c2cc(nn2C)C(F)(F)F)C(
    F)(F)F; [B-](c1cc(nn1C)C(F)(F)F)(c2cc(nn
    2C)C(F)(F)F)(O)O    		 bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-bis(oxidanyl)boranuide
    44361
    YLO
    CHEMBL1738936
    ZINC000002058890    		 1 C24 H24 N2 O2 S InChI=1S/C24H24N2O2S/c1-1
    9-11-13-21(14-12-19)27-16
    -15-26-23-10-6-5-9-22(23)
    25-24(26)29-18-17-28-20-7
    -3-2-4-8-20/h2-14H,15-18H
    2,1H3;
    PNCBJXVNIRRHJP-UHFFFAOYSA-N    		 n2c1ccccc1n(c2SCCOc3ccccc3)CCOc4ccc(cc4)
    C; Cc1ccc(cc1)OCCn2c3ccccc3nc2SCCOc4cccc
    c4; Cc1ccc(OCCn2c(SCCOc3ccccc3)nc4ccccc2
    4)cc1    		 1-[2-(4-METHYLPHENOXY)ETHYL]-2-(2-PHENOXYETHYLSULFANYL)BENZIMIDAZOLE
    44362
    YLP    		 1 C19 H30 N7 O9 P InChI=1S/C19H30N7O9P/c1-2
    -12(27)22-6-4-3-5-10(20)1
    9(30)35-36(31,32)33-7-11-
    14(28)15(29)18(34-11)26-9
    -25-13-16(21)23-8-24-17(1
    3)26/h8-11,14-15,18,28-29
    H,2-7,20H2,1H3,(H,22,27)(
    H,31,32)(H2,21,23,24)/p-1
    /t10-,11+,14+,15+,18+/m0/
    s1;
    DOJLWXPRSAYJFD-MBRXSIFGSA-M    		 CCC(=O)NCCCC[C@H](N)C(=O)O[P](O)(=O)OC[C
    @H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc
    nc23; CCC(=O)NCCCC[C@@H](C(=O)OP(=O)(O)O
    C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc
    nc3N)O)O)N; CCC(=O)NCCCC[CH](N)C(=O)O[P]
    (O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3
    c(N)ncnc23; O=C(NCCCCC(N)C(=O)OP([O-])(=
    O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CC; CC
    C(=O)NCCCCC(C(=O)OP(=O)(O)OCC1C(C(C(O1)n
    2cnc3c2ncnc3N)O)O)N    		 (S)-2-amino-6-propionamidohexanoic(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphoric) anhydride
    44363
    YLQ
    CHEMBL1738937
    ZINC000003877300    		 1 C19 H20 N2 O3 S InChI=1S/C19H20N2O3S/c1-1
    4-6-8-15(9-7-14)24-12-11-
    21-17-5-3-2-4-16(17)20-19
    (21)25-13-10-18(22)23/h2-
    9H,10-13H2,1H3,(H,22,23);
    KGCGDYADLNUQIH-UHFFFAOYSA-N    		 O=C(O)CCSc2nc1ccccc1n2CCOc3ccc(cc3)C; Cc
    1ccc(cc1)OCCn2c3ccccc3nc2SCCC(=O)O; Cc1c
    cc(OCCn2c(SCCC(O)=O)nc3ccccc23)cc1    		 3-[1-[2-(4-METHYLPHENOXY)ETHYL]BENZIMIDAZOL-2-YL]SULFANYLPROPANOIC ACID
    44364
    YLR    		 10 C22 H20 N2 O2 S InChI=1S/C22H20N2O2S/c23-
    27(25,26)15-11-12-21-20(1
    3-15)17-8-4-10-19(17)22(2
    4-21)18-9-3-6-14-5-1-2-7-
    16(14)18/h1-9,11-13,17,19
    ,22,24H,10H2,(H2,23,25,26
    )/t17-,19+,22+/m0/s1;
    SIZWDJIHABLBSP-LRXVAGHRSA-N    		 c1ccc2c(c1)cccc2[C@@H]3[C@@H]4CC=C[C@@H]
    4c5cc(ccc5N3)S(=O)(=O)N; N[S](=O)(=O)c1c
    cc2N[CH]([CH]3CC=C[CH]3c2c1)c4cccc5ccccc
    45; N[S](=O)(=O)c1ccc2N[C@@H]([C@@H]3CC=
    C[C@@H]3c2c1)c4cccc5ccccc45; NS(=O)(=O)c
    1ccc2NC(C3CC=CC3c2c1)c1cccc2ccccc21; c1c
    cc2c(c1)cccc2C3C4CC=CC4c5cc(ccc5N3)S(=O)
    (=O)N    		 (3aR,4S,9bS)-4-(naphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
    44365
    YLS
    ZINC000095594638    		 4 C21 H30 F N3 O8 S InChI=1S/C21H30FN3O8S/c1-
    12(2)9-16(25-21(29)33-11-
    13-3-5-15(22)6-4-13)19(27
    )24-17(20(28)34(30,31)32)
    10-14-7-8-23-18(14)26/h3-
    6,12,14,16-17,20,28H,7-11
    H2,1-2H3,(H,23,26)(H,24,2
    7)(H,25,29)(H,30,31,32)/t
    14-,16-,17-,20-/m0/s1;
    SXLHHGJXSMBQOQ-VERUCKTNSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCc2ccc(cc2)F; CC(C)C[C@@H](C(=O
    )N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(
    =O)O)NC(=O)OCc2ccc(cc2)F; CC(C)CC(NC(=O)
    OCc1ccc(F)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=
    O)(=O)O; CC(C)C[CH](NC(=O)OCc1ccc(F)cc1)
    C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=
    O)=O; CC(C)C[C@H](NC(=O)OCc1ccc(F)cc1)C(
    =O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](
    O)(=O)=O    		 (1S,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    44366
    YLT    		 1 C33 H41 Cl N2 O6 S InChI=1S/C33H41ClN2O6S/c1
    -21-6-4-8-30(40-3)31-25(1
    3-15-41-31)18-36-19-33(14
    -5-7-23-16-26(34)10-11-27
    (23)33)20-42-29-12-9-24(1
    7-28(29)36)32(37)35-43(38
    ,39)22(21)2/h4,8-12,16-17
    ,21-22,25,30-31H,5-7,13-1
    5,18-20H2,1-3H3,(H,35,37)
    /b8-4+/t21-,22+,25-,30-,3
    1+,33-/m0/s1;
    LLLAMCJZBPYZRV-WFEBTMLYSA-N    		 CC1CC=CC(C2C(CCO2)CN3CC4(CCCc5c4ccc(c5)C
    l)COc6c3cc(cc6)C(=O)NS(=O)(=O)C1C)OC; C[
    C@H]1C/C=C/[C@@H]([C@H]2[C@@H](CCO2)CN3C
    [C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=
    O)NS(=O)(=O)[C@@H]1C)OC; CO[C@H]1/C=C/C[
    C@H](C)[C@@H](C)[S](=O)(=O)NC(=O)c2ccc3O
    C[C@]4(CCCc5cc(Cl)ccc45)CN(C[C@@H]6CCO[C
    @@H]16)c3c2; Clc1cc2CCCC3(CN4CC5CCOC5C(O
    C)C=CCC(C)C(C)S(=O)(=O)NC(=O)c5cc4c(cc5)
    OC3)c2cc1; CO[CH]1C=CC[CH](C)[CH](C)[S](
    =O)(=O)NC(=O)c2ccc3OC[C]4(CCCc5cc(Cl)ccc
    45)CN(C[CH]6CCO[CH]16)c3c2    		 (1'S,3aS,5R,16R,17S,19E,21S,21aR)-6'-chloro-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-etheno-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione
    44367
    YLU    		 1 C24 H24 F N7 O InChI=1S/C24H24FN7O/c1-4-
    5-23-29-30-31-32(23)20-10
    -17(21-7-6-15(2)8-22(21)2
    5)9-18(11-20)24(33)28-14-
    19-13-26-16(3)12-27-19/h6
    -13H,4-5,14H2,1-3H3,(H,28
    ,33);
    QJONWAZNSSIIHU-UHFFFAOYSA-N    		 Cc1ncc(nc1)CNC(=O)c1cc(cc(c1)n1nnnc1CCC)
    c1ccc(C)cc1F; CCCc1nnnn1c2cc(cc(c2)c3ccc
    (C)cc3F)C(=O)NCc4cnc(C)cn4; CCCc1nnnn1c2
    cc(cc(c2)C(=O)NCc3cnc(cn3)C)c4ccc(cc4F)C    		 (1P,5P)-2'-fluoro-4'-methyl-N-[(5-methylpyrazin-2-yl)methyl]-5-(5-propyl-1H-tetrazol-1-yl)[1,1'-biphenyl]-3-carboxamide
    44368
    YLV    		 2 C21 H24 F5 N3 O8 S InChI=1S/C21H24F5N3O8S/c1
    -8(2)5-11(29-21(33)37-7-1
    0-13(22)15(24)17(26)16(25
    )14(10)23)19(31)28-12(20(
    32)38(34,35)36)6-9-3-4-27
    -18(9)30/h3-4,8-9,11-12,2
    0,32H,5-7H2,1-2H3,(H,27,3
    0)(H,28,31)(H,29,33)(H,34
    ,35,36)/t9-,11-,12-,20+/m
    0/s1;
    VNVWDEQECYLCMA-AYUSFXAWSA-N    		 CC(C)CC(C(=O)NC(CC1C=CNC1=O)C(O)S(=O)(=O
    )O)NC(=O)OCc2c(c(c(c(c2F)F)F)F)F; CC(C)C
    [C@@H](C(=O)N[C@@H](C[C@@H]1C=CNC1=O)C(O
    )S(=O)(=O)O)NC(=O)OCc2c(c(c(c(c2F)F)F)F)
    F; CC(C)C[CH](NC(=O)OCc1c(F)c(F)c(F)c(F)
    c1F)C(=O)N[CH](C[CH]2C=CNC2=O)[CH](O)[S]
    (O)(=O)=O; CC(C)C[C@H](NC(=O)OCc1c(F)c(F
    )c(F)c(F)c1F)C(=O)N[C@@H](C[C@@H]2C=CNC2
    =O)[C@H](O)[S](O)(=O)=O; O=C1NC=CC1CC(NC
    (=O)C(CC(C)C)NC(=O)OCc1c(F)c(F)c(F)c(F)c
    1F)C(O)S(=O)(=O)O    		 (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)propane-1-sulfonic acid
    44369
    YLW    		 10 C6 H2 F2 N2 InChI=1S/C6H2F2N2/c7-5-1-
    4(2-9)6(8)10-3-5/h1,3H;
    KILHWBMAVSISMG-UHFFFAOYSA-N    		 Fc1cnc(F)c(c1)C#N; c1c(cnc(c1C#N)F)F 2,5-bis(fluoranyl)pyridine-3-carbonitrile
    44370
    YLX    		 1 C21 H31 N5 O2 InChI=1S/C21H31N5O2/c27-1
    8-16-21(6-1-2-7-21)17-19(
    28)26(18)11-4-3-10-24-12-
    14-25(15-13-24)20-22-8-5-
    9-23-20/h5,8-9H,1-4,6-7,1
    0-17H2;
    QWCRAEMEVRGPNT-UHFFFAOYSA-N    		 O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1nc
    ccn1; c1cnc(nc1)N2CCN(CC2)CCCCN3C(=O)CC4
    (CCCC4)CC3=O; O=C1CC2(CCCC2)CC(=O)N1CCCC
    N3CCN(CC3)c4ncccn4    		 Buspirone;
    Buspirone
    44371
    YLY
    ZINC000016052422    		 2 C22 H35 N8 O9 P InChI=1S/C22H35N8O9P/c1-1
    1-5-7-25-14(11)20(33)26-6
    -3-2-4-12(23)22(34)39-40(
    35,36)37-8-13-16(31)17(32
    )21(38-13)30-10-29-15-18(
    24)27-9-28-19(15)30/h9-14
    ,16-17,21,25,31-32H,2-8,2
    3H2,1H3,(H,26,33)(H,35,36
    )(H2,24,27,28)/t11-,12-,1
    3+,14+,16+,17-,21-/m1/s1;
    MLNCIGVKMPQTPJ-CWEHIGOWSA-N    		 O=C(NCCCCC(N)C(=O)OP(=O)(O)OCC3OC(n2cnc1
    c(ncnc12)N)C(O)C3O)C4NCCC4C; CC1CCNC1C(=
    O)NCCCCC(C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cn
    c4c3ncnc4N)O)O)N; C[C@@H]1CCN[C@@H]1C(=O
    )NCCCC[C@H](C(=O)O[P@](=O)(O)OC[C@H]2[C@
    @H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N
    ; C[C@@H]1CCN[C@@H]1C(=O)NCCCC[C@@H](N)C
    (=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O
    )[C@H]2O)n3cnc4c(N)ncnc34; C[CH]1CCN[CH]
    1C(=O)NCCCC[CH](N)C(=O)O[P](O)(=O)OC[CH]
    2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34    		 (2R)-2-AMINO-6-({[(2S,3R)-3-METHYLPYRROLIDIN-2-YL]CARBONYL}AMINO)HEXANOYL [(2S,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL HYDROGEN (R)-PHOSPHATE
    44372
    YLZ    		 2 C8 H12 B F3 N2 O4 InChI=1S/C8H12BF3N2O4/c1-
    14-7(2-6(13-14)8(10,11)12
    )9(17)18-4-5(16)3-15/h2,5
    ,15-17H,3-4H2,1H3;
    YSSTVIJJFZPQNG-UHFFFAOYSA-N    		 B(c1cc(nn1C)C(F)(F)F)(O)OCC(CO)O; Cn1nc(
    cc1B(O)OC[CH](O)CO)C(F)(F)F; Cn1nc(cc1B(
    O)OC[C@H](O)CO)C(F)(F)F; B(c1cc(nn1C)C(F
    )(F)F)(O)OC[C@@H](CO)O    		 [(2~{R})-2,3-bis(oxidanyl)propoxy]-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]borinic acid
    44373
    YM0    		 2 C6 H3 N5 InChI=1S/C6H3N5/c7-1-4-3-
    10-6(9)5(2-8)11-4/h3H,(H2
    ,9,10);
    SVUGJCIZAIHMMN-UHFFFAOYSA-N    		 c1c(nc(c(n1)N)C#N)C#N; Nc1ncc(nc1C#N)C#N 3-azanylpyrazine-2,6-dicarbonitrile
    44374
    YM1    		 2 C21 H24 F5 N3 O8 S InChI=1S/C21H24F5N3O8S/c1
    -8(2)5-11(29-21(33)37-7-1
    0-13(22)15(24)17(26)16(25
    )14(10)23)19(31)28-12(20(
    32)38(34,35)36)6-9-3-4-27
    -18(9)30/h3-4,8-9,11-12,2
    0,32H,5-7H2,1-2H3,(H,27,3
    0)(H,28,31)(H,29,33)(H,34
    ,35,36)/t9-,11-,12-,20-/m
    0/s1;
    VNVWDEQECYLCMA-JJDHJZHUSA-N    		 CC(C)CC(C(=O)NC(CC1C=CNC1=O)C(O)S(=O)(=O
    )O)NC(=O)OCc2c(c(c(c(c2F)F)F)F)F; CC(C)C
    [C@H](NC(=O)OCc1c(F)c(F)c(F)c(F)c1F)C(=O
    )N[C@@H](C[C@@H]2C=CNC2=O)[C@@H](O)[S](O
    )(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@
    H]1C=CNC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2c(c
    (c(c(c2F)F)F)F)F; CC(C)C[CH](NC(=O)OCc1c
    (F)c(F)c(F)c(F)c1F)C(=O)N[CH](C[CH]2C=CN
    C2=O)[CH](O)[S](O)(=O)=O; O=C1NC=CC1CC(N
    C(=O)C(CC(C)C)NC(=O)OCc1c(F)c(F)c(F)c(F)
    c1F)C(O)S(=O)(=O)O    		 (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)propane-1-sulfonic acid
    44375
    YM2
    ZINC000035968648    		 4 C23 H30 N4 O3 InChI=1S/C23H30N4O3/c1-3-
    30-25-18-20-4-6-22(7-5-20
    )29-17-11-19(2)10-14-26-1
    5-16-27(23(26)28)21-8-12-
    24-13-9-21/h4-9,12-13,18-
    19H,3,10-11,14-17H2,1-2H3
    /b25-18+/t19-/m0/s1;
    IRYPPICIQPYQGY-YSRPOPIVSA-N    		 CCON=Cc1ccc(cc1)OCCC(C)CCN2CCN(C2=O)c3cc
    ncc3; CCO/N=C/c1ccc(cc1)OCC[C@@H](C)CCN2
    CCN(C2=O)c3ccncc3; CCO\N=C\c1ccc(OCC[C@@
    H](C)CCN2CCN(C2=O)c3ccncc3)cc1; CCON=Cc1
    ccc(OCC[CH](C)CCN2CCN(C2=O)c3ccncc3)cc1;
    O=C2N(c1ccncc1)CCN2CCC(CCOc3ccc(\C=N\OC
    C)cc3)C    		 1-[(3S)-5-[4-[(E)-ETHOXYIMINOMETHYL]PHENOXY]-3-METHYL-PENTYL]-3-PYRIDIN-4-YL-IMIDAZOLIDIN-2-ONE
    44376
    YM3
    ZINC000043079548    		 1 C14 H19 N5 O3 InChI=1S/C14H19N5O3/c1-2-
    21-14(20)11-6-16-13-10(7-
    17-18-13)12(11)19-3-4-22-
    9(5-15)8-19/h6-7,9H,2-5,8
    ,15H2,1H3,(H,16,17,18)/t9
    -/m0/s1;
    RCMLOOJGYJFCJA-VIFPVBQESA-N    		 CCOC(=O)c1cnc2c(c1N3CCOC(C3)CN)cn[nH]2;
    CCOC(=O)c1cnc2c(c1N3CCO[C@H](C3)CN)cn[nH
    ]2; CCOC(=O)c1cnc2[nH]ncc2c1N3CCO[C@@H](
    CN)C3; O=C(OCC)c1c(c2cnnc2nc1)N3CC(OCC3)
    CN; CCOC(=O)c1cnc2[nH]ncc2c1N3CCO[CH](CN
    )C3    		 ETHYL 4-(2-(AMINOMETHYL)MORPHOLINO)-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE
    44377
    YM4
    CHEMBL1236904
    ZINC000058661275    		 1 C26 H31 Br N8 O InChI=1S/C26H31BrN8O/c1-1
    8-15-20(31-36-18)17-33-9-
    13-35(14-10-33)24-22(27)1
    6-28-26-23(24)29-25(30-26
    )19-3-5-21(6-4-19)34-11-7
    -32(2)8-12-34/h3-6,15-16H
    ,7-14,17H2,1-2H3,(H,28,29
    ,30);
    GFLQCBTXTRCREJ-UHFFFAOYSA-N    		 Brc4cnc3nc(c2ccc(N1CCN(C)CC1)cc2)nc3c4N6
    CCN(Cc5noc(c5)C)CC6; Cc1cc(no1)CN2CCN(CC
    2)c3c(cnc4c3[nH]c(n4)c5ccc(cc5)N6CCN(CC6
    )C)Br; CN1CCN(CC1)c2ccc(cc2)c3[nH]c4c(nc
    c(Br)c4N5CCN(CC5)Cc6cc(C)on6)n3    		 6-BROMO-7-{4-[(5-METHYLISOXAZOL-3-YL)METHYL]PIPERAZIN-1-YL}-2-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-IMIDAZO[4,5-B]PYRIDINE
    44378
    YM5
    ZINC000082155053    		 1 C18 H21 N5 O2 InChI=1S/C18H21N5O2/c19-7
    -14-9-23(4-5-25-14)18-16-
    15(8-20-17(16)21-11-22-18
    )13-3-1-2-12(6-13)10-24/h
    1-3,6,8,11,14,24H,4-5,7,9
    -10,19H2,(H,20,21,22)/t14
    -/m0/s1;
    XYTDDDZEIXYDNO-AWEZNQCLSA-N    		 c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCOC(C4)C
    N)CO; c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCO
    [C@H](C4)CN)CO; NC[CH]1CN(CCO1)c2ncnc3[n
    H]cc(c4cccc(CO)c4)c23; n1cnc4c(c1N2CC(OC
    C2)CN)c(c3cccc(c3)CO)cn4; NC[C@H]1CN(CCO
    1)c2ncnc3[nH]cc(c4cccc(CO)c4)c23    		 (3-{4-[(2S)-2-(AMINOMETHYL)MORPHOLIN-4-YL]-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL}PHENYL)METHANOL
    44379
    YM6
    ZINC000059127606    		 1 C14 H16 N6 O InChI=1S/C14H16N6O/c15-5-
    9-7-20(3-4-21-9)14-12-10-
    1-2-16-6-11(10)19-13(12)1
    7-8-18-14/h1-2,6,8-9H,3-5
    ,7,15H2,(H,17,18,19)/t9-/
    m1/s1;
    ZOMFTMSIQWYIQV-SECBINFHSA-N    		 NC[C@@H]1CN(CCO1)c2ncnc3[nH]c4cnccc4c23;
    c1cncc2c1c3c([nH]2)ncnc3N4CCO[C@@H](C4)
    CN; NC[CH]1CN(CCO1)c2ncnc3[nH]c4cnccc4c2
    3; c1cncc2c1c3c([nH]2)ncnc3N4CCOC(C4)CN    		 1-[(2R)-4-(9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]methanamine
    44380
    YM7
    CHEMBL1928689
    ZINC000082153556    		 2 C15 H18 N8 InChI=1S/C15H18N8/c16-6-1
    2-8-20-15(9-18-12)23-14-5
    -13(21-10-22-14)19-7-11-1
    -3-17-4-2-11/h5,8-11,17H,
    1-4,7H2,(H2,19,20,21,22,2
    3);
    LNWARQATROLGJR-UHFFFAOYSA-N    		 N#Cc1ncc(nc1)Nc3ncnc(NCC2CCNCC2)c3; c1c(
    ncnc1Nc2cnc(cn2)C#N)NCC3CCNCC3; N#Cc1cnc
    (Nc2cc(NCC3CCNCC3)ncn2)cn1    		 5-({6-[(piperidin-4-ylmethyl)amino]pyrimidin-4-yl}amino)pyrazine-2-carbonitrile
    44381
    YM8
    CHEMBL1928705
    ZINC000068207132    		 1 C19 H19 Cl N6 O InChI=1S/C19H19ClN6O/c1-1
    2(11-26(2)3)27-19-16(8-21
    )22-10-18(25-19)24-17-7-1
    3-5-4-6-15(20)14(13)9-23-
    17/h4-7,9-10,12H,11H2,1-3
    H3,(H,23,24,25)/t12-/m1/s
    1;
    SRBJWIBAMIKCMV-GFCCVEGCSA-N    		 C[CH](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)c
    nc1C#N; C[C@H](CN(C)C)Oc1c(ncc(n1)Nc2cc3
    cccc(c3cn2)Cl)C#N; Clc2cccc1cc(ncc12)Nc3
    nc(OC(CN(C)C)C)c(nc3)C#N; CC(CN(C)C)Oc1c
    (ncc(n1)Nc2cc3cccc(c3cn2)Cl)C#N; C[C@H](
    CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N    		 (R)-5-(8-CHLOROISOQUINOLIN-3-YLAMINO)-3-(1-(DIMETHYLAMINO)PROPAN-2-YLOXY)PYRAZINE-2-CARBONITRILE
    44382
    YM9    		 3 C15 H10 Cl F N2 O2 InChI=1S/C15H10ClFN2O2/c1
    -7-2-11(16)9(5-12(7)17)8-
    3-10(15(20)21)14-13(4-8)1
    8-6-19-14/h2-6H,1H3,(H,18
    ,19)(H,20,21);
    DYYWPYAEACAPSR-UHFFFAOYSA-N    		 Cc1cc(Cl)c(cc1F)c2cc3nc[nH]c3c(c2)C(O)=O
    ; Cc1cc(c(cc1F)c2cc(c3c(c2)nc[nH]3)C(=O)
    O)Cl; Fc1cc(c2cc3nc[NH]c3c(c2)C(=O)O)c(C
    l)cc1C    		 (5M)-5-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid
    44383
    YMA
    DB04229
    ZINC000022921413    		 1 C18 H33 N5 O8 S2 InChI=1S/C18H33N5O8S2/c24
    -14(19-1-7-32)9-22(12-17(
    28)29)5-3-21(11-16(26)27)
    4-6-23(13-18(30)31)10-15(
    25)20-2-8-33/h32-33H,1-13
    H2,(H,19,24)(H,20,25)(H,2
    6,27)(H,28,29)(H,30,31);
    MRDWXQKAAKNXSP-UHFFFAOYSA-N    		 O=C(NCCS)CN(CCN(CC(=O)O)CCN(CC(=O)NCCS)C
    C(=O)O)CC(=O)O; C(CS)NC(=O)CN(CCN(CCN(CC
    (=O)NCCS)CC(=O)O)CC(=O)O)CC(=O)O; OC(=O)
    CN(CCN(CC(O)=O)CC(=O)NCCS)CCN(CC(O)=O)CC
    (=O)NCCS    		 7,10,13-TRI(CARBOXYMETHYL)-5,15-DIOXO-4,7,10,13,16-PENTAAZA-1,19-DITHIANONADECANE
    44384
    YMB    		 1 C26 H29 F N4 O6 S InChI=1S/C26H29FN4O6S/c1-
    14(31-12-18(37-26(31)34)1
    1-30-9-17(28)10-30)19-4-3
    -5-20-22(24(25(32)33)29-2
    3(19)20)15-6-7-16(21(27)8
    -15)13-38(2,35)36/h3-8,14
    ,17-18,29H,9-13,28H2,1-2H
    3,(H,32,33)/t14-,18-/m0/s
    1;
    AELVYVNWNWJKTP-KSSFIOAISA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(
    =O)C)C(=O)O)N4CC(OC4=O)CN5CC(C5)N; C[CH]
    (N1C[CH](CN2CC(N)C2)OC1=O)c3cccc4c3[nH]c
    (C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5; C[
    C@H](N1C[C@H](CN2CC(N)C2)OC1=O)c3cccc4c3
    [nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c
    5; C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F
    )CS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CN5CC(C5)
    N    		 7-[(1~{S})-1-[5-[(3-azanylazetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    44385
    YMC    		 2 C19 H14 N2 O3 InChI=1S/C19H14N2O3/c22-1
    5-4-1-3-13(11-15)12-7-9-1
    4(10-8-12)20-16-5-2-6-17-
    18(16)19(23)21-24-17/h1-1
    1,20,22H,(H,21,23);
    YQJXZEDYPMNSBG-UHFFFAOYSA-N    		 c1cc(cc(c1)O)c2ccc(cc2)Nc3cccc4c3c(no4)O
    ; Oc1cccc(c1)c2ccc(Nc3cccc4onc(O)c34)cc2    		 4-[[4-(3-hydroxyphenyl)phenyl]amino]-1,2-benzoxazol-3-ol;
    4-[(3'-hydroxy[1,1'-biphenyl]-4-yl)amino]-1,2-benzoxazol-3-ol
    44386
    YMD    		 2 C22 H39 N3 O8 S InChI=1S/C22H39N3O8S/c1-1
    3(2)11-16(25-21(29)33-15-
    5-8-22(3,4)9-6-15)19(27)2
    4-17(20(28)34(30,31)32)12
    -14-7-10-23-18(14)26/h13-
    17,20,28H,5-12H2,1-4H3,(H
    ,23,26)(H,24,27)(H,25,29)
    (H,30,31,32)/t14-,16-,17-
    ,20+/m0/s1;
    LGCFVMZACNBZBJ-JWWIWJDOSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OC2CCC(CC2)(C)C;
    CC(C)C[C@H](NC(=O)OC1CCC(C)(C)CC1)C(=O)N
    [C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O
    )=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O
    )(=O)O)NC(=O)OC2CCC(CC2)(C)C; CC(C)CC(NC
    (=O)OC1CCC(C)(C)CC1)C(=O)NC(CC1CCNC1=O)C
    (O)S(=O)(=O)O; CC(C)C[CH](NC(=O)OC1CCC(C
    )(C)CC1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)
    [S](O)(=O)=O    		 (1R,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    44387
    YME    		 2 C16 H10 Cl N O3 InChI=1S/C16H10ClNO3/c17-
    12-6-3-5-9-11(16(20)21)8-
    13(18-15(9)12)10-4-1-2-7-
    14(10)19/h1-8,19H,(H,20,2
    1);
    KVFZPSDQSZKXFB-UHFFFAOYSA-N    		 O=C(O)c1cc(nc2c(Cl)cccc12)c1ccccc1O; c1c
    cc(c(c1)c2cc(c3cccc(c3n2)Cl)C(=O)O)O; OC
    (=O)c1cc(nc2c(Cl)cccc12)c3ccccc3O    		 (2P)-8-chloro-2-(2-hydroxyphenyl)quinoline-4-carboxylic acid
    44388
    YMF    		 1 C21 H25 N5 O4 InChI=1S/C21H25N5O4/c1-11
    (7-22)6-14-10-26(21(29)30
    -14)12(2)15-4-3-5-16-17(1
    3-8-23-24-9-13)19(20(27)2
    8)25-18(15)16/h3-5,8-9,11
    -12,14,25H,6-7,10,22H2,1-
    2H3,(H,23,24)(H,27,28)/t1
    1-,12+,14-/m1/s1;
    OJYBICGUZCKJGO-MBNYWOFBSA-N    		 CC(CC1CN(C(=O)O1)C(C)c2cccc3c2[nH]c(c3c4
    c[nH]nc4)C(=O)O)CN; C[CH](CN)C[CH]1CN([C
    H](C)c2cccc3c2[nH]c(C(O)=O)c3c4c[nH]nc4)
    C(=O)O1; C[C@@H](CN)C[C@@H]1CN([C@@H](C)
    c2cccc3c2[nH]c(C(O)=O)c3c4c[nH]nc4)C(=O)
    O1; C[C@H](C[C@@H]1CN(C(=O)O1)[C@@H](C)c
    2cccc3c2[nH]c(c3c4c[nH]nc4)C(=O)O)CN    		 7-[(1~{S})-1-[(5~{R})-5-[(2~{R})-3-azanyl-2-methyl-propyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-(1~{H}-pyrazol-4-yl)-1~{H}-indole-2-carboxylic acid
    44389
    YMG    		 2 C22 H39 N3 O8 S InChI=1S/C22H39N3O8S/c1-1
    3(2)11-16(25-21(29)33-15-
    5-8-22(3,4)9-6-15)19(27)2
    4-17(20(28)34(30,31)32)12
    -14-7-10-23-18(14)26/h13-
    17,20,28H,5-12H2,1-4H3,(H
    ,23,26)(H,24,27)(H,25,29)
    (H,30,31,32)/t14-,16-,17-
    ,20-/m0/s1;
    LGCFVMZACNBZBJ-VERUCKTNSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OC2CCC(CC2)(C)C;
    CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OC2CCC(CC2)(C)C; CC(C)CC(NC(=O)O
    C1CCC(C)(C)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(
    =O)(=O)O; CC(C)C[CH](NC(=O)OC1CCC(C)(C)C
    C1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O
    )(=O)=O; CC(C)C[C@H](NC(=O)OC1CCC(C)(C)C
    C1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O
    )[S](O)(=O)=O    		 (1S,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    44390
    YMH    		 1 C23 H22 N4 O3 InChI=1S/C23H22N4O3/c1-14
    (2)17-13-20(30-16-7-9-24-
    10-8-16)15(3)12-18(17)25-
    22(28)21-19-6-4-5-11-27(1
    9)26-23(21)29/h4-14H,1-3H
    3,(H,25,28)(H,26,29);
    IGBISIGCTJJXOY-UHFFFAOYSA-N    		 CC(C)c1cc(Oc2ccncc2)c(C)cc1NC(=O)c3c(O)n
    n4ccccc34; Cc1cc(c(cc1Oc2ccncc2)C(C)C)NC
    (=O)c3c4ccccn4nc3O    		 ~{N}-(5-methyl-2-propan-2-yl-4-pyridin-4-yloxy-phenyl)-2-oxidanyl-pyrazolo[1,5-a]pyridine-3-carboxamide
    44391
    YMI    		 1 C11 H9 F N2 O2 InChI=1S/C11H9FN2O2/c1-14
    -10(11(15)16)6-9(13-14)7-
    2-4-8(12)5-3-7/h2-6H,1H3,
    (H,15,16);
    BHZCZCULAVSPQF-UHFFFAOYSA-N    		 Cn1nc(cc1C(O)=O)c2ccc(F)cc2; Cn1c(cc(n1)
    c2ccc(cc2)F)C(=O)O; Cn1nc(cc1C(=O)O)c1cc
    c(F)cc1    		 3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
    44392
    YMJ    		 1 C23 H41 N3 O8 S InChI=1S/C23H41N3O8S/c1-4
    -5-15-6-8-17(9-7-15)34-23
    (30)26-18(12-14(2)3)21(28
    )25-19(22(29)35(31,32)33)
    13-16-10-11-24-20(16)27/h
    14-19,22,29H,4-13H2,1-3H3
    ,(H,24,27)(H,25,28)(H,26,
    30)(H,31,32,33)/t15-,16-,
    17-,18-,19-,22+/m0/s1;
    VCQYBHSDNWQLAS-ZXLNZJBRSA-N    		 CCCC1CCC(CC1)OC(=O)NC(CC(C)C)C(=O)NC(CC2
    CCNC2=O)C(O)S(=O)(=O)O; CCC[C@@H]1CC[C@H
    ](CC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](
    C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O; CC
    C[CH]1CC[CH](CC1)OC(=O)N[CH](CC(C)C)C(=O
    )N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
    ; CCCC1CCC(CC1)OC(=O)N[C@@H](CC(C)C)C(=O
    )N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O)(=O)O;
    CC(C)CC(NC(=O)OC1CCC(CCC)CC1)C(=O)NC(CC
    1CCNC1=O)C(O)S(=O)(=O)O    		 (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    44393
    YMK    		 1 C13 H15 B F6 N4 O3 InChI=1S/C13H15BF6N4O3/c1
    -23-10(3-8(21-23)12(15,16
    )17)14(27-6-7(26)5-25)11-
    4-9(13(18,19)20)22-24(11)
    2/h3-4,7,25-26H,5-6H2,1-2
    H3/t7-/m1/s1;
    ZMDZOWFKTCAOKY-SSDOTTSWSA-N    		 B(c1cc(nn1C)C(F)(F)F)(c2cc(nn2C)C(F)(F)F
    )OCC(CO)O; B(c1cc(nn1C)C(F)(F)F)(c2cc(nn
    2C)C(F)(F)F)OC[C@@H](CO)O; Cn1nc(cc1B(OC
    [CH](O)CO)c2cc(nn2C)C(F)(F)F)C(F)(F)F; C
    n1nc(cc1B(OC[C@H](O)CO)c2cc(nn2C)C(F)(F)
    F)C(F)(F)F    		 (2~{R})-3-bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boranyloxypropane-1,2-diol
    44394
    YML
    DB08759
    ZINC000053683337    		 1 C11 H23 O5 P InChI=1S/C11H23O5P/c1-7(5
    -12)4-8(2)11(14)9(3)10(13
    )6-17(15)16/h7-9,11-12,14
    ,17H,4-6H2,1-3H3,(H,15,16
    )/t7-,8+,9+,11+/m1/s1;
    OMENZZONRIXNPG-HJGDQZAQSA-N    		 CC(CC(C)C(C(C)C(=O)CP(=O)O)O)CO; C[C@H](
    C[C@H](C)[C@@H]([C@@H](C)C(=O)C[P@H](=O)
    O)O)CO; O=C(C(C(O)C(C)CC(C)CO)C)CP(=O)O;
    C[CH](CO)C[CH](C)[CH](O)[CH](C)C(=O)C[P
    H](O)=O; C[C@@H](CO)C[C@H](C)[C@H](O)[C@
    @H](C)C(=O)C[P@@H](O)=O    		 [(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONIC ACID
    44395
    YMM    		 1 C23 H41 N3 O8 S InChI=1S/C23H41N3O8S/c1-4
    -5-15-6-8-17(9-7-15)34-23
    (30)26-18(12-14(2)3)21(28
    )25-19(22(29)35(31,32)33)
    13-16-10-11-24-20(16)27/h
    14-19,22,29H,4-13H2,1-3H3
    ,(H,24,27)(H,25,28)(H,26,
    30)(H,31,32,33)/t15-,16-,
    17-,18-,19-,22-/m0/s1;
    VCQYBHSDNWQLAS-LXYCOOOUSA-N    		 CCCC1CCC(CC1)OC(=O)NC(CC(C)C)C(=O)NC(CC2
    CCNC2=O)C(O)S(=O)(=O)O; CCC[C@@H]1CC[C@H
    ](CC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](
    C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O; C
    CC[CH]1CC[CH](CC1)OC(=O)N[CH](CC(C)C)C(=
    O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=
    O; CCCC1CCC(CC1)OC(=O)N[C@@H](CC(C)C)C(=
    O)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O)(=O)O
    ; CC(C)CC(NC(=O)OC1CCC(CCC)CC1)C(=O)NC(C
    C1CCNC1=O)C(O)S(=O)(=O)O    		 (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    44396
    YMN    		 1 C8 H10 I N3 InChI=1S/C8H10IN3/c9-7-3-
    1-2-6(4-7)5-12-8(10)11/h1
    -4H,5H2,(H4,10,11,12);
    PDWUPXJEEYOOTR-UHFFFAOYSA-N    		 [H]/N=C(/N)\NCc1cccc(c1)I; NC(=N)NCc1ccc
    c(I)c1; c1cc(cc(c1)I)CNC(=N)N    		 Iobenguane;
    1-[(3-iodanylphenyl)methyl]guanidine
    44397
    YMO    		 3 C21 H20 F N5 O InChI=1S/C21H20FN5O/c1-2-
    6-17-12-19(28)27-21(24-17
    )25-20(26-27)23-13-16-10-
    9-15(11-18(16)22)14-7-4-3
    -5-8-14/h3-5,7-12H,2,6,13
    H2,1H3,(H2,23,24,25,26);
    KXQLQLZELJLZEP-UHFFFAOYSA-N    		 CCCC1=CC(=O)n2c(nc(n2)NCc3ccc(cc3F)c4ccc
    cc4)N1; CCCC1=CC(=O)n2nc(NCc3ccc(cc3F)c4
    ccccc4)nc2N1; Fc1cc(ccc1CNc1nc2NC(=CC(=O
    )n2n1)CCC)c1ccccc1    		 (8S)-2-{[(3-fluoro[1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    44398
    YMP
    ZINC000036447251    		 1 C19 H24 N7 O8 P InChI=1S/C19H24N7O8P/c20-
    11(5-9-1-3-10(27)4-2-9)18
    (30)25-35(31,32)33-6-12-1
    4(28)15(29)19(34-12)26-8-
    24-13-16(21)22-7-23-17(13
    )26/h1-4,7-8,11-12,14-15,
    19,27-29H,5-6,20H2,(H2,21
    ,22,23)(H2,25,30,31,32)/t
    11-,12+,14+,15+,19+/m0/s1;
    WJKRKCCMHCWYJU-QTOWJTHWSA-N    		 c1cc(ccc1C[C@@H](C(=O)N[P@](=O)(O)OC[C@@
    H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)
    O)O)N)O; N[C@@H](Cc1ccc(O)cc1)C(=O)N[P@@
    ](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)
    n3cnc4c(N)ncnc34; N[CH](Cc1ccc(O)cc1)C(=
    O)N[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)
    n3cnc4c(N)ncnc34; c1cc(ccc1CC(C(=O)NP(=O
    )(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N)O;
    O=C(NP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(
    O)C3O)C(N)Cc4ccc(O)cc4    		 O-(ADENOSINE-5'-O-YL)-N-(L-TYROSYL)PHOSPHORAMIDATE;
    TYROSYL-ADENYLATE ANALOGUE;
    TYR-AMP ANALOGUE
    44399
    YMQ    		 1 C19 H24 N2 O6 Ru2 InChI=1S/C15H16N2O2.2C2H4
    O2.2Ru/c1-18-14-7-3-12(4-
    8-14)16-11-17-13-5-9-15(1
    9-2)10-6-13;2*1-2(3)4;;/h
    3-10H,11H2,1-2H3;2*2H,1H3
    ;;/q3*-2;2*+3;
    ILDPKHMKTATIQB-UHFFFAOYSA-N    		 COc1ccc(cc1)N2CN(c3ccc(OC)cc3)[Ru]45O[CH
    ](C)O[Ru]24O[CH](C)O5; COc1ccc(cc1)N2CN(
    c3ccc(OC)cc3)[Ru]45O[C@@H](C)O[Ru]24O[C@
    @H](C)O5; CC1O[Ru]23N(CN([Ru]2(O1)OC(O3)
    C)c4ccc(cc4)OC)c5ccc(cc5)OC    		 9,11-bis(4-methoxyphenyl)-3,7-dimethyl-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane
    44400
    YMR    		 1 C7 H6 O2 InChI=1S/C7H6O2/c1-5-4-6(
    8)2-3-7(5)9/h2-4H,1H3;
    VTWDKFNVVLAELH-UHFFFAOYSA-N    		 CC1=CC(=O)C=CC1=O 2-methylcyclohexa-2,5-diene-1,4-dione
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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