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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    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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