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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    24201
    IY2    		 1 C21 H19 F N6 O2 InChI=1S/C21H19FN6O2/c1-2
    6(2)21(30)16-11-23-27(3)1
    9(16)20(29)24-15-8-9-28-1
    2-17(25-18(28)10-15)13-4-
    6-14(22)7-5-13/h4-12H,1-3
    H3,(H,24,29);
    LHXOSEAEZIFPPS-UHFFFAOYSA-N    		 Cn1c(c(cn1)C(=O)N(C)C)C(=O)Nc2ccn3cc(nc3
    c2)c4ccc(cc4)F; CN(C)C(=O)c1cnn(C)c1C(=O
    )Nc2ccn3cc(nc3c2)c4ccc(F)cc4; O=C(c1cnn(
    C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccc(F)cc1)N(C
    )C    		 N~5~-[(4R)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]-N~4~,N~4~,1-trimethyl-1H-pyrazole-4,5-dicarboxamide
    24202
    IY3    		 2 C28 H50 N10 O4 InChI=1S/C28H50N10O4/c29-
    13-4-1-11-22(26(41)35-15-
    6-3-10-21(25(32)40)38-28(
    33)34)37-27(42)23(12-2-5-
    14-30)36-24(39)17-19-8-7-
    9-20(16-19)18-31/h7-9,16,
    21-23H,1-6,10-15,17-18,29
    -31H2,(H2,32,40)(H,35,41)
    (H,36,39)(H,37,42)(H4,33,
    34,38)/t21-,22+,23+/m1/s1;
    ZUXRIDXDRJUBMD-VJBWXMMDSA-N    		 NCCCC[CH](NC(=O)Cc1cccc(CN)c1)C(=O)N[CH]
    (CCCCN)C(=O)NCCCC[CH](NC(N)=N)C(N)=O; c1
    cc(cc(c1)CN)CC(=O)NC(CCCCN)C(=O)NC(CCCCN
    )C(=O)NCCCCC(C(=O)N)NC(=N)N; NCCCC[C@H](
    NC(=O)Cc1cccc(CN)c1)C(=O)N[C@@H](CCCCN)C
    (=O)NCCCC[C@@H](NC(N)=N)C(N)=O; [H]/N=C(
    \N)/N[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[
    C@H](CCCCN)NC(=O)Cc1cccc(c1)CN)C(=O)N    		 (2~{S})-2-[2-[3-(aminomethyl)phenyl]ethanoylamino]-6-azanyl-~{N}-[(2~{S})-6-azanyl-1-[[(5~{R})-6-azanyl-5-carbamimidamido-6-oxidanylidene-hexyl]amino]-1-oxidanylidene-hexan-2-yl]hexanamide
    24203
    IY5
    CHEMBL151382
    ZINC000027563769    		 2 C15 H9 F3 N2 O2 InChI=1S/C15H9F3N2O2/c16-
    15(17,18)9-6-4-8(5-7-9)13
    -19-12-10(14(22)20-13)2-1
    -3-11(12)21/h1-7,21H,(H,1
    9,20,22);
    ZZCRCAHSCCNAPB-UHFFFAOYSA-N    		 c1cc2c(c(c1)O)N=C(NC2=O)c3ccc(cc3)C(F)(F
    )F; Oc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)
    (F)F    		 8-HYDROXY-2-[4-(TRIFLUOROMETHYL)PHENYL]-3,4-DIHYDROQUINAZOLIN-4-ONE
    24204
    IY6    		 4 C18 H22 F3 N7 InChI=1S/C18H22F3N7/c1-11
    -12(2)28-16(22-11)10-13(1
    8(19,20)21)14(24-28)6-7-1
    5-23-17(25-26(15)3)27-8-4
    -5-9-27/h10H,4-9H2,1-3H3;
    IFBCUVHYMWKUTJ-UHFFFAOYSA-N    		 Cc1c(n2c(n1)cc(c(n2)CCc3nc(nn3C)N4CCCC4)
    C(F)(F)F)C; Cn1nc(nc1CCc2nn3c(C)c(C)nc3c
    c2C(F)(F)F)N4CCCC4; Cn1nc(nc1CCc1nn2c(C)
    c(C)nc2cc1C(F)(F)F)N1CCCC1    		 (4S)-2,3-dimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-7-(trifluoromethyl)imidazo[1,2-b]pyridazine
    24205
    IY7
    ZINC000095920902    		 3 C27 H32 N2 O7 InChI=1S/C27H32N2O7/c28-1
    2-4-3-7-23(30)29-21-14-16
    -5-1-2-6-19(16)20(21)13-1
    7-8-10-22-26(25(17)27(33)
    34)35-15-18(36-22)9-11-24
    (31)32/h1-2,5-6,8,10,18,2
    0-21H,3-4,7,9,11-15,28H2,
    (H,29,30)(H,31,32)(H,33,3
    4)/t18-,20+,21-/m0/s1;
    XXPDTTOFZJRAQQ-TYPHKJRUSA-N    		 c1ccc2c(c1)C[C@@H]([C@@H]2Cc3ccc4c(c3C(=
    O)O)OC[C@@H](O4)CCC(=O)O)NC(=O)CCCCN; NC
    CCCC(=O)N[CH]1Cc2ccccc2[CH]1Cc3ccc4O[CH]
    (CCC(O)=O)COc4c3C(O)=O; NCCCCC(=O)N[C@H]
    1Cc2ccccc2[C@H]1Cc3ccc4O[C@@H](CCC(O)=O)
    COc4c3C(O)=O; c1ccc2c(c1)CC(C2Cc3ccc4c(c
    3C(=O)O)OCC(O4)CCC(=O)O)NC(=O)CCCCN; O=C
    (O)c2c(ccc1OC(COc12)CCC(=O)O)CC4c3ccccc3
    CC4NC(=O)CCCCN    		 (2s)-6-[[(1r,2s)-2-(5-azanylpentanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    24206
    IY8    		 2 C19 H35 O6 P InChI=1S/C19H35O6P/c1-5-6
    -7-8-9-10-11-12-13-17(14-
    15-26(22,23)25-4)18(16(2)
    20)19(21)24-3/h5-6,17-18H
    ,7-15H2,1-4H3,(H,22,23)/b
    6-5+/t17-,18+/m1/s1;
    KFPPYXMTKZSOKI-VGRIIWOTSA-N    		 C/C=C/CCCCCCC[C@H](CCP(=O)(O)OC)[C@H](C(
    =O)C)C(=O)OC; COC(=O)[C@H]([C@H](CCCCCCC
    /C=C/C)CC[P](O)(=O)OC)C(C)=O; CC=CCCCCCC
    CC(CCP(=O)(O)OC)C(C(=O)C)C(=O)OC; COC(=O
    )[CH]([CH](CCCCCCCC=CC)CC[P](O)(=O)OC)C(
    C)=O    		 methoxy-[(~{E},3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]tridec-11-enyl]phosphinous acid
    24207
    IY9    		 2 C9 H10 N3 O7 P InChI=1S/C9H10N3O7P/c10-7
    -1-2-12(9(14)11-7)8-3-5(1
    3)6(19-8)4-18-20(15,16)17
    /h1-3,13H,4H2,(H2,10,11,1
    4)(H2,15,16,17);
    ZPERLPSVNPNRDZ-UHFFFAOYSA-N    		 NC1=NC(=O)N(C=C1)c2oc(CO[P](O)(O)=O)c(O)
    c2; c1c(c(oc1N2C=CC(=NC2=O)N)COP(=O)(O)O
    )O    		 [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-furan-2-yl]methyl dihydrogen phosphate
    24208
    IYA    		 4 C23 H20 F N3 O3 S InChI=1S/C23H20FN3O3S/c1-
    15(28)27-18-4-2-5-19(12-1
    8)29-10-3-11-30-22-21-20(
    13-31-23(21)26-14-25-22)1
    6-6-8-17(24)9-7-16/h2,4-9
    ,12-14H,3,10-11H2,1H3,(H,
    27,28);
    XDPJVACQLSQIPI-UHFFFAOYSA-N    		 CC(=O)Nc1cccc(c1)OCCCOc2c3c(csc3ncn2)c4c
    cc(cc4)F; CC(=O)Nc1cccc(OCCCOc2ncnc3scc(
    c4ccc(F)cc4)c23)c1; CC(=O)Nc1cccc(c1)OCC
    COc1ncnc2scc(c12)c1ccc(F)cc1    		 N-[3-(3-{[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}propoxy)phenyl]acetamide
    24209
    IYB    		 2 C11 H25 O4 P InChI=1S/C11H25O4P/c1-2-3
    -4-5-6-7-8-9-10-11-15-16(
    12,13)14/h2-11H2,1H3,(H2,
    12,13,14);
    VAIOGRPEROWKJX-UHFFFAOYSA-N    		 CCCCCCCCCCCOP(=O)(O)O; CCCCCCCCCCCO[P](O
    )(O)=O    		 undecyl dihydrogen phosphate
    24210
    IYC    		 3 C20 H20 F N7 O2 InChI=1S/C20H20FN7O2/c1-3
    -27-10-13-12(8-22)14(21)4
    -5-15(13)30-11(2)9-24-20(
    29)17-18(23)26-28-7-6-16(
    27)25-19(17)28/h4-7,11H,3
    ,9-10H2,1-2H3,(H2,23,26)(
    H,24,29)/t11-/m0/s1;
    UUDPUQDMSHQSKH-NSHDSACASA-N    		 CCN1Cc2c(ccc(c2C#N)F)OC(CNC(=O)c3c(nn4c3
    nc1cc4)N)C; CCN1Cc2c(ccc(c2C#N)F)O[C@H](
    CNC(=O)c3c(nn4c3nc1cc4)N)C; CCN1Cc2c(O[C
    @@H](C)CNC(=O)c3c(N)nn4ccc1nc34)ccc(F)c2
    C#N; CCN1Cc2c(O[CH](C)CNC(=O)c3c(N)nn4cc
    c1nc34)ccc(F)c2C#N    		 Elzovantinib;
    (11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile;
    TPX-0022
    24211
    IYD    		 4 C23 H24 N6 O3 InChI=1S/C23H24N6O3/c1-27
    (11-12-32-3)23(31)18-14-2
    4-28(2)21(18)22(30)25-17-
    9-10-29-15-19(26-20(29)13
    -17)16-7-5-4-6-8-16/h4-10
    ,13-15H,11-12H2,1-3H3,(H,
    25,30);
    OOXXGQHVVGMCGR-UHFFFAOYSA-N    		 Cn1c(c(cn1)C(=O)N(C)CCOC)C(=O)Nc2ccn3cc(
    nc3c2)c4ccccc4; COCCN(C)C(=O)c1cnn(C)c1C
    (=O)Nc2ccn3cc(nc3c2)c4ccccc4; O=C(c1cnn(
    C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccccc1)N(C)CC
    OC    		 N~4~-(2-methoxyethyl)-N~4~,1-dimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
    24212
    IYE    		 3 C34 H40 F3 N4 O8 S InChI=1S/C34H39F3N4O8S/c1
    -40(2)23-8-11-26-29(20-23
    )49-30-21-24(41(3)4)9-12-
    27(30)31(26)28-19-22(7-10
    -25(28)33(43)44)32(42)38-
    14-16-48-18-17-47-15-6-5-
    13-39-50(45,46)34(35,36)3
    7/h7-12,19-21,39H,5-6,13-
    18H2,1-4H3,(H-,38,42,43,4
    4)/p+1;
    CKSQAQHVRBNIHM-UHFFFAOYSA-O    		 CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O
    )=O)C(=O)NCCOCCOCCCCN[S](=O)(=O)C(F)(F)F
    )=[N+](C)C)c1; CN(C)c1ccc2c(c1)OC3=CC(=[
    N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCC
    OCCOCCCCNS(=O)(=O)C(F)(F)F    		 [9-[2-carboxy-5-[2-[2-[4-(trifluoromethylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
    24213
    IYF
    CHEMBL4522365    		 1 C20 H22 Cl N5 O InChI=1S/C20H22ClN5O/c1-2
    -14-9-17(27)10-18-15(11-2
    4-19(14)18)12-25-26-20(22
    )23-8-7-13-3-5-16(21)6-4-
    13/h3-6,9-12,24,27H,2,7-8
    H2,1H3,(H3,22,23,26)/b25-
    12+;
    NQWXHRRWWPCDAJ-BRJLIKDPSA-N    		 CCc1cc(O)cc2c(c[nH]c12)/C=N/NC(=N)NCCc3c
    cc(Cl)cc3; CCc1cc(cc2c1[nH]cc2C=NNC(=N)N
    CCc3ccc(cc3)Cl)O; CCc1cc(O)cc2c(c[nH]c12
    )C=NNC(=N)NCCc3ccc(Cl)cc3; [H]/N=C(\NCCc
    1ccc(cc1)Cl)/NN=Cc2c[nH]c3c2cc(cc3CC)O    		 1-[2-(4-chlorophenyl)ethyl]-3-[(7-ethyl-5-oxidanyl-1H-indol-3-yl)methylideneamino]guanidine
    24214
    IYG
    DB02598
    ZINC000014880426    		 2 C13 H14 I2 N2 O5 InChI=1S/C13H14I2N2O5/c1-
    6(18)17-10(13(22)16-5-11(
    19)20)4-7-2-8(14)12(21)9(
    15)3-7/h2-3,10,21H,4-5H2,
    1H3,(H,16,22)(H,17,18)(H,
    19,20)/t10-/m0/s1;
    SXRYVFRVDCDPKH-JTQLQIEISA-N    		 CC(=O)NC(Cc1cc(c(c(c1)I)O)I)C(=O)NCC(=O)
    O; CC(=O)N[CH](Cc1cc(I)c(O)c(I)c1)C(=O)N
    CC(O)=O; CC(=O)N[C@@H](Cc1cc(c(c(c1)I)O)
    I)C(=O)NCC(=O)O; CC(=O)N[C@@H](Cc1cc(I)c
    (O)c(I)c1)C(=O)NCC(O)=O; Ic1cc(cc(I)c1O)
    CC(C(=O)NCC(=O)O)NC(=O)C    		 N-ALPHA-ACETYL-3,5-DIIODOTYROSYLGLYCINE
    24215
    IYH    		 4 C12 H11 N5 O2 InChI=1S/C12H11N5O2/c18-1
    2(19)10-11(16-8-3-13-6-14
    -4-8)15-5-9(17-10)7-1-2-7
    /h3-7H,1-2H2,(H,15,16)(H,
    18,19);
    XPMIAHQITIWANE-UHFFFAOYSA-N    		 O=C(O)c1nc(cnc1Nc1cncnc1)C1CC1; OC(=O)c1
    nc(cnc1Nc2cncnc2)C3CC3; c1c(cncn1)Nc2c(n
    c(cn2)C3CC3)C(=O)O    		 6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxylic acid
    24216
    IYI    		 3 C35 H42 F3 N4 O8 S InChI=1S/C35H41F3N4O8S/c1
    -41(2)24-9-12-27-30(21-24
    )50-31-22-25(42(3)4)10-13
    -28(31)32(27)29-20-23(8-1
    1-26(29)34(44)45)33(43)39
    -15-17-49-19-18-48-16-7-5
    -6-14-40-51(46,47)35(36,3
    7)38/h8-13,20-22,40H,5-7,
    14-19H2,1-4H3,(H-,39,43,4
    4,45)/p+1;
    QNUHBXCAJKIQSP-UHFFFAOYSA-O    		 CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C
    2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCNS(=O)
    (=O)C(F)(F)F; CN(C)c1ccc2c(OC3=CC(C=CC3=
    C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCN[S](
    =O)(=O)C(F)(F)F)=[N+](C)C)c1    		 [9-[2-carboxy-5-[2-[2-[5-(trifluoromethylsulfonylamino)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
    24217
    IYJ
    CHEMBL741
    DB00555
    ZINC000000013156    		 2 C9 H7 Cl2 N5 InChI=1S/C9H7Cl2N5/c10-5-
    3-1-2-4(6(5)11)7-8(12)14-
    9(13)16-15-7/h1-3H,(H4,12
    ,13,14,16);
    PYZRQGJRPPTADH-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)Cl)c2c(nc(nn2)N)N; Clc1cc
    cc(c1Cl)c1nnc(N)nc1N; Nc1nnc(c(N)n1)c2cc
    cc(Cl)c2Cl    		 (6M)-6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
    24218
    IYK    		 4 C19 H15 Cl N4 O InChI=1S/C19H15ClN4O/c1-2
    4-11-16(13-7-3-2-4-8-13)2
    1-17(24)12-25-19-18(20)22
    -14-9-5-6-10-15(14)23-19/
    h2-11H,12H2,1H3;
    HUEYKHXLAUPAGR-UHFFFAOYSA-N    		 Cn1cc(nc1COc2nc3ccccc3nc2Cl)c4ccccc4; Cn
    1cc(nc1COc1nc2ccccc2nc1Cl)c1ccccc1; Cn1c
    c(nc1COc2c(nc3ccccc3n2)Cl)c4ccccc4    		 2-chloro-3-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]quinoxaline
    24219
    IYL    		 1 C34 H42 N3 O7 InChI=1S/C34H41N3O7/c1-36
    (2)24-9-12-27-30(21-24)44
    -31-22-25(37(3)4)10-13-28
    (31)32(27)29-20-23(8-11-2
    6(29)34(40)41)33(39)35-14
    -17-43-19-18-42-16-7-5-6-
    15-38/h8-13,20-22,38H,5-7
    ,14-19H2,1-4H3,(H-,35,39,
    40,41)/p+1;
    JWWZUBNFGVWRTE-UHFFFAOYSA-O    		 CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O
    )=O)C(=O)NCCOCCOCCCCCO)=[N+](C)C)c1; CN(
    C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4
    cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCO    		 [9-[2-carboxy-5-[2-[2-(5-oxidanylpentoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
    24220
    IYM    		 1 C28 H35 N3 O5 InChI=1S/C28H35N3O5/c1-4-
    36-27-17-23-19(15-26(27)3
    4-3)9-10-31(28(32)30-11-1
    3-35-14-12-30)25(23)8-5-2
    0-18-29-24-7-6-21(33-2)16
    -22(20)24/h6-7,15-18,25,2
    9H,4-5,8-14H2,1-3H3/t25-/
    m0/s1;
    LDKWYCXARVLWDX-VWLOTQADSA-N    		 CCOc1cc2c(cc1OC)CCN([C@H]2CCc3c[nH]c4c3c
    c(cc4)OC)C(=O)N5CCOCC5; CCOc1cc2[CH](CCc
    3c[nH]c4ccc(OC)cc34)N(CCc2cc1OC)C(=O)N5C
    COCC5; CCOc1cc2[C@H](CCc3c[nH]c4ccc(OC)c
    c34)N(CCc2cc1OC)C(=O)N5CCOCC5; CCOc1cc2c
    (cc1OC)CCN(C2CCc3c[nH]c4c3cc(cc4)OC)C(=O
    )N5CCOCC5    		 [(1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-yl-methanone
    24221
    IYN    		 4 C20 H22 N4 InChI=1S/C20H22N4/c1-15-1
    7(23-19-7-3-2-6-18(19)22-
    15)10-9-16-11-13-24(14-16
    )20-8-4-5-12-21-20/h2-8,1
    2,16H,9-11,13-14H2,1H3;
    KEKGJMMCJBCGDQ-UHFFFAOYSA-N    		 Cc1nc2ccccc2nc1CC[C@H]3CCN(C3)c4ccccn4;
    Cc1nc2ccccc2nc1CCC1CCN(C1)c1ncccc1; Cc1c
    (nc2ccccc2n1)CCC3CCN(C3)c4ccccn4; Cc1c(n
    c2ccccc2n1)CC[C@H]3CCN(C3)c4ccccn4; Cc1n
    c2ccccc2nc1CC[CH]3CCN(C3)c4ccccn4    		 2-methyl-3-{2-[(3S)-1-(pyridin-2-yl)pyrrolidin-3-yl]ethyl}quinoxaline
    24222
    IYO    		 3 C35 H45 N4 O8 S InChI=1S/C35H44N4O8S/c1-3
    8(2)25-10-13-28-31(22-25)
    47-32-23-26(39(3)4)11-14-
    29(32)33(28)30-21-24(9-12
    -27(30)35(41)42)34(40)36-
    16-18-46-20-19-45-17-8-6-
    7-15-37-48(5,43)44/h9-14,
    21-23,37H,6-8,15-20H2,1-5
    H3,(H-,36,40,41,42)/p+1;
    AKUULRQTVFOLNZ-UHFFFAOYSA-O    		 CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O
    )=O)C(=O)NCCOCCOCCCCCN[S](C)(=O)=O)=[N+]
    (C)C)c1; CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)
    C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCC
    CCCNS(=O)(=O)C    		 [9-[2-carboxy-5-[2-[2-[5-(methylsulfonylamino)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
    24223
    IYP    		 4 C6 H11 N2 O6 P InChI=1S/C6H11N2O6P/c9-5(
    2-14-15(11,12)13)6(10)4-1
    -7-3-8-4/h1,3,5-6,9-10H,2
    H2,(H,7,8)(H2,11,12,13)/t
    5-,6+/m1/s1;
    HFYBTHCYPKEDQQ-RITPCOANSA-N    		 c1c([nH]cn1)C(C(COP(=O)(O)O)O)O; O[C@H](
    CO[P](O)(O)=O)[C@@H](O)c1[nH]cnc1; c1c([
    nH]cn1)[C@@H]([C@@H](COP(=O)(O)O)O)O; O[
    CH](CO[P](O)(O)=O)[CH](O)c1[nH]cnc1; O=P
    (O)(O)OCC(O)C(O)c1cncn1    		 (2R,3S)-2,3-dihydroxy-3-(1H-imidazol-5-yl)propyl dihydrogen phosphate
    24224
    IYQ    		 2 C14 H13 Cl N6 O InChI=1S/C14H13ClN6O/c1-1
    7-12-10-13(20-14(15)19-12
    )21(7-18-10)6-8-3-2-4-9(5
    -8)11(16)22/h2-5,7H,6H2,1
    H3,(H2,16,22)(H,17,19,20);
    DMZNZMOMVYHSJJ-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C(=O)N
    ; CNc1nc(Cl)nc2n(Cc3cccc(c3)C(N)=O)cnc12    		 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzamide
    24225
    IYR
    CHEMBL479789
    DB01758
    ZINC000000001575    		 34 C9 H10 I N O3 InChI=1S/C9H10INO3/c10-6-
    3-5(1-2-8(6)12)4-7(11)9(1
    3)14/h1-3,7,12H,4,11H2,(H
    ,13,14)/t7-/m0/s1;
    UQTZMGFTRHFAAM-ZETCQYMHSA-N    		 c1cc(c(cc1CC(C(=O)O)N)I)O; c1cc(c(cc1C[C
    @@H](C(=O)O)N)I)O; N[C@@H](Cc1ccc(O)c(I)
    c1)C(O)=O; N[CH](Cc1ccc(O)c(I)c1)C(O)=O;
    Ic1cc(ccc1O)CC(C(=O)O)N    		 3-IODO-TYROSINE
    24226
    IYS
    CHEMBL2180424
    ZINC000001212075    		 4 C25 H19 N3 O4 InChI=1S/C25H19N3O4/c1-32
    -17-12-10-16(11-13-17)28-
    22(26-21-9-5-4-8-20(21)25
    (28)31)14-15-27-23(29)18-
    6-2-3-7-19(18)24(27)30/h2
    -13H,14-15H2,1H3;
    ZIRMIZXHXVTMLL-UHFFFAOYSA-N    		 COc1ccc(cc1)N2C(=Nc3ccccc3C2=O)CCN4C(=O)
    c5ccccc5C4=O; COc1ccc(cc1)N2C(=O)c3ccccc
    3N=C2CCN4C(=O)c5ccccc5C4=O; COc1ccc(cc1)
    N1C(=O)c2ccccc2N=C1CCN1C(=O)c2ccccc2C1=O    		 2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-1H-isoindole-1,3(2H)-dione
    24227
    IYT
    DB04150
    ZINC000038377676    		 3 C15 H18 I2 N2 O6 InChI=1S/C15H18I2N2O6/c1-
    6(20)12(15(24)25)19-14(23
    )11(18-7(2)21)5-8-3-9(16)
    13(22)10(17)4-8/h3-4,6,11
    -12,20,22H,5H2,1-2H3,(H,1
    8,21)(H,19,23)(H,24,25)/t
    6-,11+,12-/m1/s1;
    TWMKRGDZEJLDDH-LKXWSVAYSA-N    		 CC(C(C(=O)O)NC(=O)C(Cc1cc(c(c(c1)I)O)I)N
    C(=O)C)O; C[CH](O)[CH](NC(=O)[CH](Cc1cc(
    I)c(O)c(I)c1)NC(C)=O)C(O)=O; C[C@H]([C@H
    ](C(=O)O)NC(=O)[C@H](Cc1cc(c(c(c1)I)O)I)
    NC(=O)C)O; C[C@@H](O)[C@@H](NC(=O)[C@H](
    Cc1cc(I)c(O)c(I)c1)NC(C)=O)C(O)=O; Ic1cc
    (cc(I)c1O)CC(C(=O)NC(C(=O)O)C(O)C)NC(=O)
    C    		 N-ALPHA-ACETYL-3,5-DIIODOTYROSYL-D-THREONINE;
    THREONINE DERIVATIVE
    24228
    IYU    		 2 C34 H43 N4 O8 S InChI=1S/C34H42N4O8S/c1-3
    7(2)24-9-12-27-30(21-24)4
    6-31-22-25(38(3)4)10-13-2
    8(31)32(27)29-20-23(8-11-
    26(29)34(40)41)33(39)35-1
    5-17-45-19-18-44-16-7-6-1
    4-36-47(5,42)43/h8-13,20-
    22,36H,6-7,14-19H2,1-5H3,
    (H-,35,39,40,41)/p+1;
    DSUCSFUEKBFNJW-UHFFFAOYSA-O    		 CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C
    2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCNS(=O)(
    =O)C; CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(c
    cc4C(O)=O)C(=O)NCCOCCOCCCCN[S](C)(=O)=O)
    =[N+](C)C)c1    		 [9-[2-carboxy-5-[2-[2-[4-(methylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
    24229
    IYV
    ZINC000077303448    		 1 C9 H19 N O5 S InChI=1S/C9H19NO5S/c1-3(1
    1)4(10)8-6(13)5(12)7(14)9
    (15-8)16-2/h3-9,11-14H,10
    H2,1-2H3/t3-,4-,5+,6-,7-,
    8-,9-/m1/s1;
    AEEIMWYSDWZKAT-HJTGYUAHSA-N    		 CC(C(C1C(C(C(C(O1)SC)O)O)O)N)O; C[C@H]([
    C@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1
    )SC)O)O)O)N)O; CS[CH]1O[CH]([CH](N)[CH](
    C)O)[CH](O)[CH](O)[CH]1O; CS[C@H]1O[C@H]
    ([C@H](N)[C@@H](C)O)[C@H](O)[C@H](O)[C@H
    ]1O    		 (2R,3R,4S,5R,6R)-2-[(1R,2R)-1-azanyl-2-oxidanyl-propyl]-6-methylsulfanyl-oxane-3,4,5-triol
    24230
    IYW    		 4 C20 H16 N4 O InChI=1S/C20H16N4O/c25-19
    -12-14-23(15-16-7-3-1-4-8
    -16)22-20(19)18-11-13-21-
    24(18)17-9-5-2-6-10-17/h1
    -14H,15H2;
    ZSHVSOBTUIHUTA-UHFFFAOYSA-N    		 O=C1C=CN(Cc2ccccc2)N=C1c1ccnn1c1ccccc1;
    c1ccc(cc1)CN2C=CC(=O)C(=N2)c3ccnn3c4cccc
    c4; O=C1C=CN(Cc2ccccc2)N=C1c3ccnn3c4cccc
    c4    		 1-benzyl-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
    24231
    IYX
    ZINC000058639142    		 4 C17 H18 N2 O2 S InChI=1S/C17H18N2O2S/c1-2
    0-13-5-3-11(8-14(13)21-2)
    10-4-6-15-12(7-10)9-16(22
    -15)17(18)19/h3-9,17H,18-
    19H2,1-2H3;
    XZOIHOQTJVDJCE-UHFFFAOYSA-N    		 COc1ccc(cc1OC)c2ccc3sc(cc3c2)C(N)N; COc1
    ccc(cc1OC)c2ccc3c(c2)cc(s3)C(N)N    		 1-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]methanediamine
    24232
    IYY
    CHEMBL590540
    DB00138
    ZINC000001532673    		 3 C6 H12 N2 O4 S2 InChI=1S/C6H12N2O4S2/c7-3
    (5(9)10)1-13-14-2-4(8)6(1
    1)12/h3-4H,1-2,7-8H2,(H,9
    ,10)(H,11,12)/t3-,4-/m0/s
    1;
    LEVWYRKDKASIDU-IMJSIDKUSA-N    		 C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N; N[
    CH](CSSC[CH](N)C(O)=O)C(O)=O; C(C(C(=O)O
    )N)SSCC(C(=O)O)N; N[C@@H](CSSC[C@H](N)C(
    O)=O)C(O)=O    		 L-cystine;
    (2R)-2-azanyl-3-[[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]disulfanyl]propanoic acid
    24233
    IYZ
    CHEMBL200528
    DB04715
    ZINC000012504477    		 3 C18 H18 N4 O InChI=1S/C18H18N4O/c1-12(
    23)14-3-2-4-15(9-14)16-11
    -20-18-8-7-17(21-22(16)18
    )19-10-13-5-6-13/h2-4,7-9
    ,11,13H,5-6,10H2,1H3,(H,1
    9,21);
    IVUBNTNWKIPCPS-UHFFFAOYSA-N    		 CC(=O)c1cccc(c1)c2cnc3ccc(NCC4CC4)nn23;
    CC(=O)c1cccc(c1)c2cnc3n2nc(cc3)NCC4CC4;
    O=C(c4cccc(c1cnc2ccc(nn12)NCC3CC3)c4)C    		 1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZIN-3-YL}PHENYL)ETHANONE;
    IMIDAZOPYRIDAZIN 1
    24234
    IZ1
    ZINC000028977758    		 1 C27 H23 F3 N4 O5 S2 InChI=1S/C27H23F3N4O5S2/c
    28-27(29,30)20-7-4-8-21(1
    4-20)40(36,37)33-22(26-31
    -16-23(32-26)18-5-2-1-3-6
    -18)13-17-9-11-19(12-10-1
    7)24-15-25(35)34-41(24,38
    )39/h1-12,14,16,22,24,33H
    ,13,15H2,(H,31,32)(H,34,3
    5)/t22-,24-/m0/s1;
    WAMRMRXFJBBXMX-UPVQGACJSA-N    		 c1ccc(cc1)c2c[nH]c(n2)[C@H](Cc3ccc(cc3)[
    C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c
    5)C(F)(F)F; FC(F)(F)c1cccc(c1)[S](=O)(=O
    )N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=
    O)=O)c4[nH]cc(n4)c5ccccc5; FC(F)(F)c1ccc
    c(c1)[S](=O)(=O)N[CH](Cc2ccc(cc2)[CH]3CC
    (=O)N[S]3(=O)=O)c4[nH]cc(n4)c5ccccc5; O=
    C5NS(=O)(=O)C(c1ccc(cc1)CC(c3nc(c2ccccc2
    )cn3)NS(=O)(=O)c4cccc(c4)C(F)(F)F)C5; c1
    ccc(cc1)c2c[nH]c(n2)C(Cc3ccc(cc3)C4CC(=O
    )NS4(=O)=O)NS(=O)(=O)c5cccc(c5)C(F)(F)F    		 N-[(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-(4-phenyl-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
    24235
    IZ2
    ZINC000028977785    		 1 C28 H25 F3 N4 O5 S2 InChI=1S/C28H25F3N4O5S2/c
    29-28(30,31)21-7-4-8-23(1
    5-21)41(37,38)34-24(27-32
    -17-22(33-27)13-18-5-2-1-
    3-6-18)14-19-9-11-20(12-1
    0-19)25-16-26(36)35-42(25
    ,39)40/h1-12,15,17,24-25,
    34H,13-14,16H2,(H,32,33)(
    H,35,36)/t24-,25-/m0/s1;
    UMIIBUJRMKQTQV-DQEYMECFSA-N    		 c1ccc(cc1)Cc2c[nH]c(n2)C(Cc3ccc(cc3)C4CC
    (=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)C(F)(F
    )F; O=C5NS(=O)(=O)C(c1ccc(cc1)CC(c2nc(cn
    2)Cc3ccccc3)NS(=O)(=O)c4cccc(c4)C(F)(F)F
    )C5; FC(F)(F)c1cccc(c1)[S](=O)(=O)N[CH](
    Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)c4[nH]
    cc(Cc5ccccc5)n4; c1ccc(cc1)Cc2c[nH]c(n2)
    [C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O)
    NS(=O)(=O)c5cccc(c5)C(F)(F)F; FC(F)(F)c1
    cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C
    @@H]3CC(=O)N[S]3(=O)=O)c4[nH]cc(Cc5ccccc
    5)n4    		 N-[(1S)-1-(4-benzyl-1H-imidazol-2-yl)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}ethyl]-3-(trifluoromethyl)benzenesulfonamide
    24236
    IZ3
    ZINC000584905605    		 1 C27 H22 F2 N4 O5 S2 InChI=1S/C27H22F2N4O5S2/c
    28-20-5-3-6-22(14-20)39(3
    5,36)32-24(27-30-16-21(31
    -27)13-19-4-1-2-7-23(19)2
    9)12-17-8-10-18(11-9-17)2
    5-15-26(34)33-40(25,37)38
    /h1-11,14,24-25,32H,12-13
    ,15H2,(H,33,34)/t24-,25-/
    m0/s1;
    VAXRFGMVKHOGJO-DQEYMECFSA-N    		 c1ccc(c(c1)CC2=C=NC(=N2)[C@H](Cc3ccc(cc3
    )[C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc
    (c5)F)F; Fc1cccc(c1)[S](=O)(=O)N[C@@H](C
    c2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)C4=NC
    (=C=N4)Cc5ccccc5F; c1ccc(c(c1)CC2=C=NC(=
    N2)C(Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)NS(=O)
    (=O)c5cccc(c5)F)F; Fc1cccc(c1)[S](=O)(=O
    )N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O
    )C4=NC(=C=N4)Cc5ccccc5F    		 3-fluoro-N-[(1S)-1-[4-[(2-fluorophenyl)methyl]imidazol-2-yl]-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]benzenesulfonamide
    24237
    IZ4
    ZINC000028977614    		 1 C28 H29 F N4 O5 S2 InChI=1S/C28H29FN4O5S2/c2
    9-22-7-4-8-24(16-22)39(35
    ,36)32-25(28-30-18-23(31-
    28)14-11-19-5-2-1-3-6-19)
    15-20-9-12-21(13-10-20)26
    -17-27(34)33-40(26,37)38/
    h1-10,12-13,16,23,25-26,3
    2H,11,14-15,17-18H2,(H,30
    ,31)(H,33,34)/t23-,25+,26
    +/m1/s1;
    LEUYMQLWZMGUTG-AFESJLNVSA-N    		 c1ccc(cc1)CCC2CNC(=N2)C(Cc3ccc(cc3)C4CC(
    =O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F; O=C5
    NS(=O)(=O)C(c1ccc(cc1)CC(C3=NC(CCc2ccccc
    2)CN3)NS(=O)(=O)c4cccc(F)c4)C5; Fc1cccc(
    c1)[S](=O)(=O)N[CH](Cc2ccc(cc2)[CH]3CC(=
    O)N[S]3(=O)=O)C4=N[CH](CCc5ccccc5)CN4; c
    1ccc(cc1)CC[C@@H]2CNC(=N2)[C@H](Cc3ccc(c
    c3)[C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cc
    cc(c5)F; Fc1cccc(c1)[S](=O)(=O)N[C@@H](C
    c2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)C4=N[
    C@H](CCc5ccccc5)CN4    		 N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[(4R)-4-(2-phenylethyl)-4,5-dihydro-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide
    24238
    IZ5
    ZINC000016052602    		 1 C29 H29 F N4 O5 S2 InChI=1S/C29H29FN4O5S2/c3
    0-23-9-5-11-25(17-23)40(3
    6,37)33-26(29-31-19-24(32
    -29)10-4-8-20-6-2-1-3-7-2
    0)16-21-12-14-22(15-13-21
    )27-18-28(35)34-41(27,38)
    39/h1-3,5-7,9,11-15,17,19
    ,26-27,33H,4,8,10,16,18H2
    ,(H,31,32)(H,34,35)/t26-,
    27-/m0/s1;
    AYYVCIVIOZHWEO-SVBPBHIXSA-N    		 c1ccc(cc1)CCCc2c[nH]c(n2)C(Cc3ccc(cc3)C4
    CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F; F
    c1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)
    [C@@H]3CC(=O)N[S]3(=O)=O)c4[nH]cc(CCCc5c
    cccc5)n4; Fc1cccc(c1)[S](=O)(=O)N[CH](Cc
    2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)c4[nH]cc
    (CCCc5ccccc5)n4; c1ccc(cc1)CCCc2c[nH]c(n
    2)[C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=
    O)NS(=O)(=O)c5cccc(c5)F; O=C5NS(=O)(=O)C
    (c1ccc(cc1)CC(c2nc(cn2)CCCc3ccccc3)NS(=O
    )(=O)c4cccc(F)c4)C5    		 N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide
    24239
    IZ6    		 4 C19 H16 N4 O InChI=1S/C19H16N4O/c24-18
    -12-14-22(15-7-3-1-4-8-15
    )21-19(18)17-11-13-20-23(
    17)16-9-5-2-6-10-16/h1-11
    ,13H,12,14H2;
    RHGVCYSETKIOMQ-UHFFFAOYSA-N    		 c1ccc(cc1)n2c(ccn2)C3=NN(CCC3=O)c4ccccc4
    ; O=C1CCN(N=C1c1ccnn1c1ccccc1)c1ccccc1;
    O=C1CCN(N=C1c2ccnn2c3ccccc3)c4ccccc4    		 1-phenyl-3-(1-phenyl-1H-pyrazol-5-yl)-5,6-dihydropyridazin-4(1H)-one
    24240
    IZ7    		 2 C18 H23 N O4 InChI=1S/C18H23NO4/c1-10(
    7-9-15(20)21)6-8-14-16-13
    (4)19-23-18(16)12(3)11(2)
    17(14)22-5/h6H,7-9H2,1-5H
    3,(H,20,21)/b10-6+;
    UXESCOKZPLKWGE-UXBLZVDNSA-N    		 Cc1c(c(c(c2c1onc2C)CC=C(C)CCC(=O)O)OC)C;
    O=C(O)CCC(\C)=C\Cc1c(OC)c(C)c(C)c2onc(C
    )c12; COc1c(C)c(C)c2onc(C)c2c1CC=C(C)CCC
    (O)=O; Cc1c(c(c(c2c1onc2C)C/C=C(\C)/CCC(
    =O)O)OC)C; COc1c(C)c(C)c2onc(C)c2c1C\C=C
    (C)\CCC(O)=O    		 (4E)-6-(5-methoxy-3,6,7-trimethyl-1,2-benzoxazol-4-yl)-4-methylhex-4-enoic acid
    24241
    IZ8
    CHEMBL1015
    ZINC000098052857    		 3 C34 H28 N6 O14 S4 InChI=1S/C34H28N6O14S4/c1
    -15-11-17(3-7-21(15)37-39
    -23-9-5-19-25(55(43,44)45
    )13-27(57(49,50)51)31(35)
    29(19)33(23)41)18-4-8-22(
    16(2)12-18)38-40-24-10-6-
    20-26(56(46,47)48)14-28(5
    8(52,53)54)32(36)30(20)34
    (24)42/h3-14,41-42H,35-36
    H2,1-2H3,(H,43,44,45)(H,4
    6,47,48)(H,49,50,51)(H,52
    ,53,54)/b39-37+,40-38+;
    COXVTLYNGOIATD-HVMBLDELSA-N    		 Cc1cc(ccc1N=Nc2ccc3c(cc(c(c3c2O)N)S(=O)(
    =O)O)S(=O)(=O)O)c4ccc(c(c4)C)/N=N/c5ccc6
    c(cc(c(c6c5O)N)S(=O)(=O)O)S(=O)(=O)O; Cc
    1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)[S](O)(=
    O)=O)[S](O)(=O)=O)c4ccc(N=Nc5ccc6c(cc(c(
    N)c6c5O)[S](O)(=O)=O)[S](O)(=O)=O)c(C)c4
    ; Cc1cc(ccc1N=Nc2ccc3c(cc(c(c3c2O)N)S(=O
    )(=O)O)S(=O)(=O)O)c4ccc(c(c4)C)N=Nc5ccc6
    c(cc(c(c6c5O)N)S(=O)(=O)O)S(=O)(=O)O    		 4-azanyl-6-[[4-[4-[(~{E})-(8-azanyl-1-oxidanyl-5,7-disulfo-naphthalen-2-yl)diazenyl]-3-methyl-phenyl]-2-methyl-phenyl]diazenyl]-5-oxidanyl-naphthalene-1,3-disulfonic acid
    24242
    IZ9
    CHEMBL3318214
    ZINC000222800774    		 4 C16 H14 N6 InChI=1S/C16H14N6/c1-9-2-
    4-10(5-3-9)6-7-12-11(8-17
    )13-14(18)21-16(19)22-15(
    13)20-12/h2-7H,1H3,(H5,18
    ,19,20,21,22)/b7-6+;
    GLTFAKRWNCSEKE-VOTSOKGWSA-N    		 Cc1ccc(cc1)C=Cc2[nH]c3nc(N)nc(N)c3c2C#N;
    Cc1ccc(cc1)/C=C/c2[nH]c3nc(N)nc(N)c3c2C
    #N; Cc1ccc(cc1)C=Cc2c(c3c(nc(nc3[nH]2)N)
    N)C#N; Cc1ccc(cc1)/C=C/c2c(c3c(nc(nc3[nH
    ]2)N)N)C#N; N#Cc2c1c(nc(nc1nc2\C=C\c3ccc
    (cc3)C)N)N    		 (E)-2,4-diamino-6-(4-methylstyryl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    24243
    IZA
    CHEMBL21156
    DB04716
    ZINC000012504479    		 14 C18 H16 F N3 O InChI=1S/C18H16FN3O/c1-18
    (2,3)17-21-14-10-5-4-9(19
    )8-12(10)13-11(15(14)22-1
    7)6-7-20-16(13)23/h4-8H,1
    -3H3,(H,20,23)(H,21,22);
    VNDWQCSOSCCWIP-UHFFFAOYSA-N    		 O=C4NC=Cc3c1c(nc(n1)C(C)(C)C)c2ccc(F)cc2
    c34; CC(C)(C)c1[nH]c2c3C=CNC(=O)c3c4cc(F
    )ccc4c2n1; CC(C)(C)c1[nH]c2c3c(c4cc(ccc4
    c2n1)F)C(=O)NC=C3    		 2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLINE-7-ONE;
    2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLIN-7-ONE
    24244
    IZB
    ZINC000014952802    		 1 C27 H27 N5 O6 S2 InChI=1S/C27H27N5O6S2/c1-
    32-12-13-38-24-15-19(10-1
    1-23(24)32)39(34,35)30-22
    (27-28-20-4-2-3-5-21(20)2
    9-27)14-17-6-8-18(9-7-17)
    25-16-26(33)31-40(25,36)3
    7/h2-11,15,22,25,30H,12-1
    4,16H2,1H3,(H,28,29)(H,31
    ,33)/t22-,25-/m0/s1;
    QNAGNPUNGCBSIJ-DHLKQENFSA-N    		 CN1CCOc2cc(ccc12)[S](=O)(=O)N[CH](Cc3ccc
    (cc3)[CH]4CC(=O)N[S]4(=O)=O)c5[nH]c6cccc
    c6n5; O=C6NS(=O)(=O)C(c1ccc(cc1)CC(c2nc3
    ccccc3n2)NS(=O)(=O)c5ccc4N(C)CCOc4c5)C6;
    CN1CCOc2c1ccc(c2)S(=O)(=O)N[C@@H](Cc3cc
    c(cc3)[C@@H]4CC(=O)NS4(=O)=O)c5[nH]c6ccc
    cc6n5; CN1CCOc2c1ccc(c2)S(=O)(=O)NC(Cc3c
    cc(cc3)C4CC(=O)NS4(=O)=O)c5[nH]c6ccccc6n
    5; CN1CCOc2cc(ccc12)[S](=O)(=O)N[C@@H](C
    c3ccc(cc3)[C@@H]4CC(=O)N[S]4(=O)=O)c5[nH
    ]c6ccccc6n5    		 N-[(1S)-1-(1H-BENZIMIDAZOL-2-YL)-2-{4-[(5S)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]PHENYL}ETHYL]-4-METHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-7-SULFONAMIDE
    24245
    IZC
    ZINC000100077427    		 2 C5 H6 N2 O2 InChI=1S/C5H6N2O2/c8-5(9)
    1-4-2-6-3-7-4/h2H,1,3H2,(
    H,8,9);
    RMEAVYUMFHJQAD-UHFFFAOYSA-N    		 C1N=CC(=N1)CC(=O)O; OC(=O)CC1=NCN=C1; O=
    C(O)CC1=NCN=C1    		 2H-IMIDAZOL-4-YLACETIC ACID;
    IMIDAZOLE-4-ACETIC ACID
    24246
    IZD
    CHEMBL382311
    DB08003
    ZINC000013674403    		 1 C23 H26 N4 O6 S InChI=1S/C23H26N4O6S/c1-1
    4(28)25-19(12-15-5-3-2-4-
    6-15)23(31)26-18(22(24)30
    )11-16-7-9-17(10-8-16)20-
    13-21(29)27-34(20,32)33/h
    2-10,18-20H,11-13H2,1H3,(
    H2,24,30)(H,25,28)(H,26,3
    1)(H,27,29)/t18-,19-,20-/
    m0/s1;
    UILYPHAKDBTKQV-UFYCRDLUSA-N    		 CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2
    ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)C(N)=O;
    CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc2ccc(cc2)C
    3CC(=O)NS3(=O)=O)C(=O)N; O=C3NS(=O)(=O)C
    (c1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)C)Cc2
    ccccc2)C3; CC(=O)N[CH](Cc1ccccc1)C(=O)N[
    CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)C(
    N)=O; CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@
    H](Cc2ccc(cc2)[C@@H]3CC(=O)NS3(=O)=O)C(=
    O)N    		 ISOTHIAZOLIDINONE ANALOG
    24247
    IZE
    ZINC000016051911    		 1 C21 H16 F6 N4 O4 S InChI=1S/C21H16F6N4O4S/c2
    2-20(23,24)12-5-6-13-14(8
    -12)29-18(28-13)15(30-19(
    33)21(25,26)27)7-10-1-3-1
    1(4-2-10)16-9-17(32)31-36
    (16,34)35/h1-6,8,15-16H,7
    ,9H2,(H,28,29)(H,30,33)(H
    ,31,32)/t15-,16-/m0/s1;
    ZQCICORKZRLKMU-HOTGVXAUSA-N    		 c1cc(ccc1CC(c2[nH]c3ccc(cc3n2)C(F)(F)F)N
    C(=O)C(F)(F)F)C4CC(=O)NS4(=O)=O; c1cc(cc
    c1C[C@@H](c2[nH]c3ccc(cc3n2)C(F)(F)F)NC(
    =O)C(F)(F)F)[C@@H]4CC(=O)NS4(=O)=O; FC(F
    )(F)C(=O)N[C@@H](Cc1ccc(cc1)[C@@H]2CC(=O
    )N[S]2(=O)=O)c3[nH]c4ccc(cc4n3)C(F)(F)F;
    FC(F)(F)C(=O)N[CH](Cc1ccc(cc1)[CH]2CC(=
    O)N[S]2(=O)=O)c3[nH]c4ccc(cc4n3)C(F)(F)F
    ; O=C4NS(=O)(=O)C(c1ccc(cc1)CC(c2nc3cc(c
    cc3n2)C(F)(F)F)NC(=O)C(F)(F)F)C4    		 N-{(1S)-2-{4-[(5R)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]PHENYL}-1-[5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOL-2-YL]ETHYL}-2,2,2-TRIFLUOROACETAMIDE
    24248
    IZF
    ZINC000024718121    		 1 C31 H34 Cl N3 O10 S2 InChI=1S/C31H34ClN3O10S2/
    c1-44-31(39)29-25(36)11-8
    -12-26(29)45-16-7-3-6-15-
    33-30(38)24(34-46(40,41)2
    1-9-4-2-5-10-21)18-20-13-
    14-22(23(32)17-20)27-19-2
    8(37)35-47(27,42)43/h2,4-
    5,8-14,17,24,27,34,36H,3,
    6-7,15-16,18-19H2,1H3,(H,
    33,38)(H,35,37)/t24-,27-/
    m0/s1;
    LZJDVHWALQMKBR-IGKIAQTJSA-N    		 COC(=O)c1c(cccc1OCCCCCNC(=O)C(Cc2ccc(c(c
    2)Cl)C3CC(=O)NS3(=O)=O)NS(=O)(=O)c4ccccc
    4)O; COC(=O)c1c(cccc1OCCCCCNC(=O)[C@H](C
    c2ccc(c(c2)Cl)[C@@H]3CC(=O)NS3(=O)=O)NS(
    =O)(=O)c4ccccc4)O; COC(=O)c1c(O)cccc1OCC
    CCCNC(=O)[CH](Cc2ccc([CH]3CC(=O)N[S]3(=O
    )=O)c(Cl)c2)N[S](=O)(=O)c4ccccc4; COC(=O
    )c1c(O)cccc1OCCCCCNC(=O)[C@H](Cc2ccc([C@
    @H]3CC(=O)N[S]3(=O)=O)c(Cl)c2)N[S](=O)(=
    O)c4ccccc4; O=C4NS(=O)(=O)C(c1ccc(cc1Cl)
    CC(C(=O)NCCCCCOc2cccc(O)c2C(=O)OC)NS(=O)
    (=O)c3ccccc3)C4    		 METHYL 2-{[5-({3-CHLORO-4-[(5S)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]-N-(PHENYLSULFONYL)-L-PHENYLALANYL}AMINO)PENTYL]OXY}-6-HYDROXYBENZOATE
    24249
    IZG
    CHEMBL1615025
    DB12241
    ZINC000043196550    		 1 C17 H15 F2 I N4 O4 InChI=1S/C17H15F2IN4O4/c1
    -23-15-12(16(27)24(7-21-1
    5)5-9(26)6-25)14(13(19)17
    (23)28)22-11-3-2-8(20)4-1
    0(11)18/h2-4,7,9,22,25-26
    H,5-6H2,1H3/t9-/m1/s1;
    RCLQNICOARASSR-SECBINFHSA-N    		 CN1C(=O)C(=C(Nc2ccc(I)cc2F)C3=C1N=CN(C[C
    H](O)CO)C3=O)F; CN1C(=O)C(=C(Nc2ccc(I)cc
    2F)C3=C1N=CN(C[C@@H](O)CO)C3=O)F; Ic1ccc
    (c(F)c1)NC2=C(F)C(=O)N(C=3N=CN(C(=O)C2=3
    )CC(O)CO)C; CN1C2=C(C(=C(C1=O)F)Nc3ccc(c
    c3F)I)C(=O)N(C=N2)C[C@H](CO)O; CN1C2=C(C
    (=C(C1=O)F)Nc3ccc(cc3F)I)C(=O)N(C=N2)CC(
    CO)O    		 3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione
    24250
    IZH    		 4 C17 H21 F3 N8 InChI=1S/C17H21F3N8/c1-10
    -9-21-11(2)28-15(10)22-13
    (24-28)6-7-14-23-16(25-26
    (14)3)27-8-4-5-12(27)17(1
    8,19)20/h9,12H,4-8H2,1-3H
    3;
    IYOBWTXUXXCLEH-UHFFFAOYSA-N    		 Cc1cnc(n2c1nc(n2)CCc3nc(nn3C)N4CCC[C@@H]
    4C(F)(F)F)C; FC(F)(F)C1CCCN1c1nc(CCc2nc3
    c(C)cnc(C)n3n2)n(C)n1; Cn1nc(nc1CCc2nn3c
    (C)ncc(C)c3n2)N4CCC[C@@H]4C(F)(F)F; Cn1n
    c(nc1CCc2nn3c(C)ncc(C)c3n2)N4CCC[CH]4C(F
    )(F)F; Cc1cnc(n2c1nc(n2)CCc3nc(nn3C)N4CC
    CC4C(F)(F)F)C    		 (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-c]pyrimidine
    24251
    IZJ    		 2 C15 H14 Cl N5 O2 InChI=1S/C15H14ClN5O2/c1-
    17-12-11-13(20-15(16)19-1
    2)21(8-18-11)7-9-4-3-5-10
    (6-9)14(22)23-2/h3-6,8H,7
    H2,1-2H3,(H,17,19,20);
    XVYLJBSLJNNBSX-UHFFFAOYSA-N    		 O=C(OC)c1cccc(c1)Cn1cnc2c(nc(Cl)nc21)NC;
    CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C(=O)
    OC; CNc1nc(Cl)nc2n(Cc3cccc(c3)C(=O)OC)cn
    c12    		 methyl 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzoate
    24252
    IZK    		 4 C20 H19 Cl N6 O InChI=1S/C20H19ClN6O/c1-1
    3(2)11-27-18(15(21)10-22-
    27)19(28)24-17-8-9-26-12-
    16(23-20(26)25-17)14-6-4-
    3-5-7-14/h3-10,12-13H,11H
    2,1-2H3,(H,23,24,25,28);
    BGBFQUKCLJIYGD-UHFFFAOYSA-N    		 CC(C)Cn1ncc(Cl)c1C(=O)Nc2ccn3cc(nc3n2)c4
    ccccc4; CC(C)Cn1c(c(cn1)Cl)C(=O)Nc2ccn3c
    c(nc3n2)c4ccccc4; Clc1cnn(CC(C)C)c1C(=O)
    Nc1ccn2cc(nc2n1)c1ccccc1    		 4-chloro-1-(2-methylpropyl)-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide
    24253
    IZL    		 12 C74 H133 O39 P InChI=1S/C74H133O39P/c1-5
    -8-10-12-14-16-21-26-30-4
    7(78)100-36-43-51(82)56(8
    7)64(95)72(108-43)110-66-
    60(91)58(89)61(92)67(69(6
    6)113-114(97,98)103-35-40
    (104-48(79)31-27-23-17-15
    -13-11-9-6-2)34-99-46(77)
    29-25-22-19-18-20-24-28-3
    9(4)7-3)111-73-65(96)57(8
    8)53(84)45(109-73)37-101-
    70-62(93)55(86)52(83)44(1
    07-70)38-102-74-68(59(90)
    50(81)42(33-76)106-74)112
    -71-63(94)54(85)49(80)41(
    32-75)105-71/h39-45,49-76
    ,80-96H,5-38H2,1-4H3,(H,9
    7,98)/t39-,40-,41-,42-,43
    -,44-,45-,49-,50-,51-,52-
    ,53-,54+,55+,56+,57+,58-,
    59+,60-,61+,62+,63+,64+,6
    5+,66-,67-,68+,69-,70+,71
    -,72-,73-,74+/m1/s1;
    RFJQNGLGKTXNKA-YXJCWACHSA-N    		 CCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@
    @H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]
    ([C@H]([C@@H]2OP(=O)(O)OC[C@@H](COC(=O)C
    CCCCCCC[C@H](C)CC)OC(=O)CCCCCCCCCC)O[C@@
    H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4
    [C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@
    H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6
    [C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
    )O)O)O)O)O)O)O)O)O)O; CCCCCCCCCCC(=O)OC[
    C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@
    H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H]
    (CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@
    H]5O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@
    @H]6O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O
    )[C@H](O)[C@@H]3O)[C@@H]2O[P](O)(=O)OC[C
    @@H](COC(=O)CCCCCCCC[C@H](C)CC)OC(=O)CCC
    CCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O; CCCC
    CCCCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(C2O
    P(=O)(O)OCC(COC(=O)CCCCCCCCC(C)CC)OC(=O)
    CCCCCCCCCC)OC3C(C(C(C(O3)COC4C(C(C(C(O4)
    COC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O
    )O)O)O)O)O)O)O)O)O)O)O)O)O)O; CCCCCCCCCC
    C(=O)OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[C
    H](O)[CH](O[CH]3O[CH](CO[CH]4O[CH](CO[CH
    ]5O[CH](CO)[CH](O)[CH](O)[CH]5O[CH]6O[CH
    ](CO)[CH](O)[CH](O)[CH]6O)[CH](O)[CH](O)
    [CH]4O)[CH](O)[CH](O)[CH]3O)[CH]2O[P](O)
    (=O)OC[CH](COC(=O)CCCCCCCC[CH](C)CC)OC(=
    O)CCCCCCCCCC)[CH](O)[CH](O)[CH]1O    		 [(2~{R})-3-[[(1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(undecanoyloxymethyl)oxan-2-yl]oxy-cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-2-undecanoyloxy-propyl] (10~{R})-10-methyldodecanoate
    24254
    IZM    		 2 C15 H15 N3 O2 S InChI=1S/C15H15N3O2S/c1-1
    8(2)15-16-9-11(21-15)5-7-
    14-17-12-6-4-10(19-3)8-13
    (12)20-14/h4-9H,1-3H3/b7-
    5+;
    OUTYOEMCQQPMJT-FNORWQNLSA-N    		 CN(C)c1ncc(s1)/C=C/c2nc3ccc(cc3o2)OC; CO
    c1ccc2nc(oc2c1)C=Cc3sc(nc3)N(C)C; COc1cc
    c2nc(oc2c1)/C=C/c3sc(nc3)N(C)C; CN(C)c1n
    cc(s1)C=Cc2nc3ccc(cc3o2)OC    		 5-[(~{E})-2-(6-methoxy-1,3-benzoxazol-2-yl)ethenyl]-~{N},~{N}-dimethyl-1,3-thiazol-2-amine
    24255
    IZN
    CHEMBL293950
    ZINC000053098482    		 20 C16 H21 N O3 InChI=1S/C16H21NO3/c1-19-
    13-3-2-12-5-7-17-6-4-11-1
    0-20-15(18)8-14(11)16(12,
    17)9-13/h2,13H,3-10H2,1H3
    /t13-,16-/m0/s1;
    ALSKYCOJJPXPFS-BBRMVZONSA-N    		 CO[CH]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C]23C1
    ; CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC
    (=O)C4; COC1CC=C2CCN3C2(C1)C4=C(CC3)COC(
    =O)C4; CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4
    )[C@]23C1; O=C1OCC3=C(C1)C42C(=CCC(OC)C2
    )CCN4CC3    		 (4bS,6S)-6-methoxy-1,4,6,7,9,10,12,13-octahydro-3H,5H-pyrano[4',3':3,4]pyrido[2,1-i]indol-3-one;
    (2S,13bS)-2-Methoxy-2,3,5,6,8,9,10,13-octahydro-1H,12H-benzo[i]pyrano[3,4-g]indolizin-12-one
    24256
    IZO
    CHEMBL4085808
    ZINC000013352537    		 0 C6 H9 N O2 InChI=1S/C6H9NO2/c1-2-3-4
    -5(7)6(8)9/h1,5H,3-4,7H2,
    (H,8,9)/t5-/m0/s1;
    SCGJGNWMYSYORS-YFKPBYRVSA-N    		 O=C(O)C(N)CCC#C; C#CCCC(C(=O)O)N; C#CCC[
    C@@H](C(=O)O)N; N[CH](CCC#C)C(O)=O; N[C@
    @H](CCC#C)C(O)=O    		 (2S)-2-AMINOHEX-5-YNOIC ACID
    24257
    IZP
    CHEMBL427526
    ZINC000000113398    		 5 C13 H18 O2 InChI=1S/C13H18O2/c1-9(2)
    8-11-4-6-12(7-5-11)10(3)1
    3(14)15/h4-7,9-10H,8H2,1-
    3H3,(H,14,15)/t10-/m1/s1;
    HEFNNWSXXWATRW-SNVBAGLBSA-N    		 O=C(O)C(c1ccc(cc1)CC(C)C)C; C[C@H](c1ccc
    (cc1)CC(C)C)C(=O)O; CC(C)Cc1ccc(cc1)[C@@
    H](C)C(O)=O; CC(C)Cc1ccc(cc1)C(C)C(=O)O;
    CC(C)Cc1ccc(cc1)[CH](C)C(O)=O    		 (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid;
    (R)-Ibuprofen
    24258
    IZQ    		 4 C17 H13 Cl N4 O2 InChI=1S/C17H13ClN4O2/c1-
    9-14-17(23)20-12-7-8-13(2
    4-2)21-16(12)22(14)15(19-
    9)10-5-3-4-6-11(10)18/h3-
    8H,1-2H3,(H,20,23);
    IRRJEMPKRZZKFT-UHFFFAOYSA-N    		 Cc1c2n(c(n1)c3ccccc3Cl)-c4c(ccc(n4)OC)NC
    2=O; COc1ccc2NC(=O)c3n(c2n1)c(nc3C)c4ccc
    cc4Cl; Clc1ccccc1c1nc(C)c2C(=O)Nc3ccc(OC
    )nc3n21    		 (10R)-9-(2-chlorophenyl)-2-methoxy-7-methylimidazo[1,5-a]pyrido[3,2-e]pyrazin-6(5H)-one
    24259
    IZR    		 4 C50 H59 Cl F N9 O5 S3 InChI=1S/C50H59ClFN9O5S3/
    c1-28-30(3)69-47-40(28)41
    (33-15-17-35(51)18-16-33)
    56-37(44-59-58-31(4)61(44
    )47)24-39(63)53-21-9-7-8-
    10-22-68-49(5,6)43(57-48(
    66)50(52)19-20-50)46(65)6
    0-26-36(62)23-38(60)45(64
    )54-25-32-11-13-34(14-12-
    32)42-29(2)55-27-67-42/h1
    1-18,27,36-38,43,62H,7-10
    ,19-26H2,1-6H3,(H,53,63)(
    H,54,64)(H,57,66)/t36-,37
    +,38+,43-/m1/s1;
    PUFDOIOQZFAXQD-TZPPCSJFSA-N    		 Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCCCCCSC(C)(
    C)[CH](NC(=O)C4(F)CC4)C(=O)N5C[CH](O)C[C
    H]5C(=O)NCc6ccc(cc6)c7scnc7C)N=C(c8ccc(C
    l)cc8)c2c1C; Cc1c(sc-2c1C(=NC(c3n2c(nn3)
    C)CC(=O)NCCCCCCSC(C)(C)C(C(=O)N4CC(CC4C(
    =O)NCc5ccc(cc5)c6c(ncs6)C)O)NC(=O)C7(CC7
    )F)c8ccc(cc8)Cl)C; Cc1sc2n3c(C)nnc3[C@H]
    (CC(=O)NCCCCCCSC(C)(C)[C@H](NC(=O)C4(F)C
    C4)C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(c
    c6)c7scnc7C)N=C(c8ccc(Cl)cc8)c2c1C; Cc1c
    (sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCCCC
    CCSC(C)(C)[C@@H](C(=O)N4C[C@@H](C[C@H]4C
    (=O)NCc5ccc(cc5)c6c(ncs6)C)O)NC(=O)C7(CC
    7)F)c8ccc(cc8)Cl)C    		 (2~{S},4~{R})-1-[(2~{R})-3-[6-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]hexylsulfanyl]-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    24260
    IZS    		 0 C13 H21 N3 O2 InChI=1S/C13H21N3O2/c1-5-
    10-8-11(6-2)15-13(14-10)1
    6(4)9-12(17)18-7-3/h8H,5-
    7,9H2,1-4H3;
    MVDCBXIEQXAEDI-UHFFFAOYSA-N    		 CCc1cc(nc(n1)N(C)CC(=O)OCC)CC; CCOC(=O)C
    N(C)c1nc(CC)cc(CC)n1    		 ethyl 2-[(4,6-diethylpyrimidin-2-yl)-methyl-amino]ethanoate
    24261
    IZT
    ZINC000013566747    		 4 C22 H22 N4 O4 S InChI=1S/C22H22N4O4S/c1-2
    4-19-12-11-16(13-20(19)25
    (2)22(24)28)23-21(27)14-2
    6(31(3,29)30)18-10-6-8-15
    -7-4-5-9-17(15)18/h4-13H,
    14H2,1-3H3,(H,23,27);
    OQWBGGOCJAGEOY-UHFFFAOYSA-N    		 CN1c2ccc(cc2N(C1=O)C)NC(=O)CN(c3cccc4c3c
    ccc4)S(=O)(=O)C; CN1C(=O)N(C)c2cc(NC(=O)
    CN(c3cccc4ccccc34)[S](C)(=O)=O)ccc12; CS
    (=O)(=O)N(CC(=O)Nc1ccc2c(c1)N(C)C(=O)N2C
    )c1cccc2ccccc21    		 N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N~2~-(methanesulfonyl)-N~2~-naphthalen-1-ylglycinamide
    24262
    IZU    		 1 C32 H57 O8 P InChI=1S/C32H57O8P/c1-23(
    2)11-7-12-24(3)13-8-14-25
    (4)15-9-16-26(5)17-10-18-
    27(6)19-20-39-41(37,38)22
    -29-31(35)32(36)30(34)28(
    21-33)40-29/h11,13,15,17,
    27-36H,7-10,12,14,16,18-2
    2H2,1-6H3,(H,37,38)/b24-1
    3+,25-15-,26-17+/t27-,28+
    ,29-,30+,31+,32-/m0/s1;
    MNRXJRFNBXECBJ-QWFISOLMSA-N    		 CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCO
    P(=O)(CC1C(C(C(C(O1)CO)O)O)O)O; C[C@@H](
    CC/C=C(\C)/CC/C=C(/C)\CC/C=C(\C)/CCC=C(C
    )C)CCOP(=O)(C[C@H]1[C@H]([C@H]([C@@H]([C
    @H](O1)CO)O)O)O)O; C[C@H](CCO[P](O)(=O)C
    [C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]
    1O)CC/C=C(C)/CC/C=C(/C)CC/C=C(C)/CCC=C(C
    )C; C[CH](CCO[P](O)(=O)C[CH]1O[CH](CO)[C
    H](O)[CH](O)[CH]1O)CCC=C(C)CCC=C(C)CCC=C
    (C)CCC=C(C)C    		 [(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl-[(3~{S},6~{E},10~{Z},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphinic acid
    24263
    IZV
    CHEMBL93124
    ZINC000003816332    		 10 C14 H12 N2 O S InChI=1S/C14H12N2OS/c1-15
    -10-4-2-9(3-5-10)14-16-12
    -7-6-11(17)8-13(12)18-14/
    h2-8,15,17H,1H3;
    ZQAQXZBSGZUUNL-UHFFFAOYSA-N    		 CNc1ccc(cc1)c2nc3ccc(cc3s2)O; CNc1ccc(cc
    1)c2sc3cc(O)ccc3n2    		 2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol
    24264
    IZW    		 4 C21 H18 N2 O2 InChI=1S/C21H18N2O2/c1-15
    -18(23-21(25-15)17-7-3-2-
    4-8-17)12-14-24-19-11-5-9
    -16-10-6-13-22-20(16)19/h
    2-11,13H,12,14H2,1H3;
    JTAWSBLAJAKTEW-UHFFFAOYSA-N    		 Cc1oc(nc1CCOc2cccc3cccnc23)c4ccccc4; Cc1
    oc(nc1CCOc1cccc2cccnc21)c1ccccc1; Cc1c(n
    c(o1)c2ccccc2)CCOc3cccc4c3nccc4    		 8-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]quinoline
    24265
    IZX
    ZINC000058661034    		 1 C24 H20 N4 O2 S InChI=1S/C24H20N4O2S/c25-
    22(26)20-14-17-18(12-7-13
    -19(17)31-20)29-21(15-8-3
    -1-4-9-15)24-27-23(28-30-
    24)16-10-5-2-6-11-16/h1-1
    4,21-22H,25-26H2/t21-/m1/
    s1;
    VBSNODZWDZSFEZ-OAQYLSRUSA-N    		 NC(N)c1sc2cccc(O[CH](c3onc(n3)c4ccccc4)c
    5ccccc5)c2c1; c1ccc(cc1)c2nc(on2)[C@@H](
    c3ccccc3)Oc4cccc5c4cc(s5)C(N)N; c1ccc(cc
    1)c2nc(on2)C(c3ccccc3)Oc4cccc5c4cc(s5)C(
    N)N; NC(N)c1sc2cccc(O[C@@H](c3onc(n3)c4c
    cccc4)c5ccccc5)c2c1    		 1-{4-[(R)-phenyl(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-1-benzothiophen-2-yl}methanediamine
    24266
    IZY
    ZINC000030725012    		 1 C31 H55 O9 P InChI=1S/C31H55O9P/c1-22(
    2)11-7-12-23(3)13-8-14-24
    (4)15-9-16-25(5)17-10-18-
    26(6)19-20-38-41(36,37)40
    -31-30(35)29(34)28(33)27(
    21-32)39-31/h11,13,15,17,
    26-35H,7-10,12,14,16,18-2
    1H2,1-6H3,(H,36,37)/b23-1
    3+,24-15+,25-17-/t26-,27+
    ,28+,29-,30-,31-/m0/s1;
    AGLXCEGQRIYVRV-YNCWARPRSA-N    		 C[C@H](CCO[P](O)(=O)O[C@@H]1O[C@H](CO)[C
    @@H](O)[C@H](O)[C@@H]1O)CC\C=C(C)/CC\C=C
    (/C)CC/C=C(C)/CCC=C(C)C; CC(CCC=C(C)CCC=
    C(C)CCC=C(C)CCC=C(C)C)CCOP(=O)(O)OC1C(C(
    C(C(O1)CO)O)O)O; C[CH](CCO[P](O)(=O)O[CH
    ]1O[CH](CO)[CH](O)[CH](O)[CH]1O)CCC=C(C)
    CCC=C(C)CCC=C(C)CCC=C(C)C; C[C@@H](CC/C=
    C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CC
    OP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H]
    (O1)CO)O)O)O    		 [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] [(3~{S},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate
    24267
    IZZ
    DB08004
    ZINC000053683329    		 1 C17 H21 N5 O InChI=1S/C17H21N5O/c1-11(
    2)14(10-23)20-16-6-7-17-1
    9-9-15(22(17)21-16)12-4-3
    -5-13(18)8-12/h3-9,11,14,
    23H,10,18H2,1-2H3,(H,20,2
    1)/t14-/m1/s1;
    PUMVONFFLKPPIM-CQSZACIVSA-N    		 CC(C)C(CO)Nc1ccc2ncc(n2n1)c3cccc(c3)N; C
    C(C)[CH](CO)Nc1ccc2ncc(n2n1)c3cccc(N)c3;
    n1cc(n2nc(ccc12)NC(C(C)C)CO)c3cccc(N)c3
    ; CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3cccc(
    N)c3; CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3c
    ccc(c3)N    		 (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol
    24268
    J00    		 4 C10 H9 B O4 InChI=1S/C10H9BO4/c1-6(10
    (12)13)9-7-4-2-3-5-8(7)11
    (14)15-9/h2-5,9,14H,1H2,(
    H,12,13)/t9-/m1/s1;
    BRBGRVSFRVLGNY-SECBINFHSA-N    		 B1(c2ccccc2C(O1)C(=C)C(=O)O)O; B1(c2cccc
    c2[C@H](O1)C(=C)C(=O)O)O; OB1O[C@H](C(=C
    )C(O)=O)c2ccccc12; OB1O[CH](C(=C)C(O)=O)
    c2ccccc12    		 2-[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid;
    (S)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acrylic acid
    24269
    J01
    CHEMBL777
    DB00766
    ZINC000003830569    		 19 C8 H9 N O5 InChI=1S/C8H9NO5/c10-2-1-
    4-7(8(12)13)9-5(11)3-6(9)
    14-4/h1,6-7,10H,2-3H2,(H,
    12,13)/b4-1-/t6-,7-/m1/s1;
    HZZVJAQRINQKSD-PBFISZAISA-N    		 C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)
    O; OCC=C1O[CH]2CC(=O)N2[CH]1C(O)=O; C1C2
    N(C1=O)C(C(=CCO)O2)C(=O)O; OC\C=C1/O[C@@
    H]2CC(=O)N2[C@H]1C(O)=O; O=C2N1C(C(/OC1C
    2)=C/CO)C(=O)O    		 (2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID;
    CLAVULANIC ACID
    24270
    J02    		 1 C14 H17 N5 O6 S InChI=1S/C14H17N5O6S/c1-1
    4(2,26(23,24)25)13(20)15-
    7-11-9-18(17-16-11)8-10-3
    -5-12(6-4-10)19(21)22/h3-
    6,9H,7-8H2,1-2H3,(H,15,20
    )(H,23,24,25);
    SEUUEKSOVBZGDT-UHFFFAOYSA-N    		 CC(C)(C(=O)NCc1cn(Cc2ccc(cc2)[N+]([O-])=
    O)nn1)[S](O)(=O)=O; CC(C)(C(=O)NCc1cn(nn
    1)Cc2ccc(cc2)[N+](=O)[O-])S(=O)(=O)O    		 2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid
    24271
    J03
    ZINC000000057411    		 2 C11 H15 N5 O4 InChI=1S/C11H15N5O4/c1-19
    -10-8-9(14-11(12)15-10)16
    (4-13-8)7-2-5(18)6(3-17)2
    0-7/h4-7,17-18H,2-3H2,1H3
    ,(H2,12,14,15)/t5-,6+,7+/
    m0/s1;
    BCKDNMPYCIOBTA-RRKCRQDMSA-N    		 COc1c2c(nc(n1)N)n(cn2)[C@H]3C[C@@H]([C@H
    ](O3)CO)O; COc1nc(N)nc2n(cnc12)[CH]3C[CH
    ](O)[CH](CO)O3; COc1nc(N)nc2n(cnc12)[C@H
    ]3C[C@H](O)[C@@H](CO)O3; COc1c2c(nc(n1)N
    )n(cn2)C3CC(C(O3)CO)O    		 (2~{R},3~{S},5~{R})-5-(2-azanyl-6-methoxy-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
    24272
    J04    		 1 C20 H23 N2 O7 S InChI=1S/C20H23N2O7S/c1-2
    5-16-10-15-12-22(6-5-14(1
    5)9-17(16)29-30(21,23)24)
    11-13-7-18(26-2)20(28-4)1
    9(8-13)27-3/h5-10,12H,11H
    2,1-4H3,(H2,21,23,24)/q+1;
    PYOXNDQOQYGSNQ-UHFFFAOYSA-N    		 COc1cc(cc(c1OC)OC)C[n+]2ccc3cc(c(cc3c2)O
    C)OS(=O)(=O)N; COc1cc2c[n+](Cc3cc(OC)c(O
    C)c(OC)c3)ccc2cc1O[S](N)(=O)=O; COc1c(OC
    )c(OC)cc(c1)C[n+]2ccc3cc(c(cc3c2)OC)OS(N
    )(=O)=O    		 7-methoxy-6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium
    24273
    J05    		 1 C14 H17 Br N4 O4 S InChI=1S/C14H17BrN4O4S/c1
    -14(2,24(21,22)23)13(20)1
    6-7-12-9-19(18-17-12)8-10
    -3-5-11(15)6-4-10/h3-6,9H
    ,7-8H2,1-2H3,(H,16,20)(H,
    21,22,23);
    MXYSCNLKJAGAQI-UHFFFAOYSA-N    		 CC(C)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)Br)S(=O
    )(=O)O; CC(C)(C(=O)NCc1cn(Cc2ccc(Br)cc2)
    nn1)[S](O)(=O)=O    		 1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-methyl-1-oxidanylidene-propane-2-sulfonic acid
    24274
    J06    		 1 C60 H107 O4 P InChI=1S/C60H107O4P/c1-49
    (2)25-14-26-50(3)27-15-28
    -51(4)29-16-30-52(5)31-17
    -32-53(6)33-18-34-54(7)35
    -19-36-55(8)37-20-38-56(9
    )39-21-40-57(10)41-22-42-
    58(11)43-23-44-59(12)45-2
    4-46-60(13)47-48-64-65(61
    ,62)63/h31,33,35,37,39,41
    ,43,45,49-51,60H,14-30,32
    ,34,36,38,40,42,44,46-48H
    2,1-13H3,(H2,61,62,63)/b5
    2-31-,53-33-,54-35-,55-37
    -,56-39-,57-41-,58-43-,59
    -45-/t50-,51-,60-/m0/s1;
    XTTHNPQIJYVHIB-WHVVPYAWSA-N    		 CC(C)CCC[C@H](C)CCC[C@H](C)CCC\C(C)=C/CC
    \C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC
    \C(C)=C/CC\C(C)=C/CC\C(C)=C/CC[C@H](C)CC
    O[P](O)(O)=O; CC(C)CCCC(C)CCCC(C)CCCC(=C
    CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(
    =CCCC(C)CCOP(=O)(O)O)C)C)C)C)C)C)C)C; C[
    C@H](CCC[C@H](C)CCC/C(=C\CC/C(=C\CC/C(=C
    \CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C
    \CC[C@H](C)CCOP(=O)(O)O)/C)/C)/C)/C)/C)/
    C)/C)/C)CCCC(C)C; CC(C)CCC[CH](C)CCC[CH]
    (C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(
    C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC[CH](C)CCO
    [P](O)(O)=O    		 [(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate
    24275
    J07
    CHEMBL248176
    DB08005
    ZINC000016052346    		 1 C20 H23 Cl N6 O InChI=1S/C20H23ClN6O/c1-2
    -22-20(28)27-9-7-13(8-10-
    27)25-19-24-12-16(21)18(2
    6-19)15-11-23-17-6-4-3-5-
    14(15)17/h3-6,11-13,23H,2
    ,7-10H2,1H3,(H,22,28)(H,2
    4,25,26);
    ARMFMDYRYOKSOW-UHFFFAOYSA-N    		 CCNC(=O)N1CCC(CC1)Nc2ncc(Cl)c(n2)c3c[nH]
    c4ccccc34; O=C(NCC)N4CCC(Nc1ncc(Cl)c(n1)
    c3c2ccccc2nc3)CC4; CCNC(=O)N1CCC(CC1)Nc2
    ncc(c(n2)c3c[nH]c4c3cccc4)Cl    		 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
    24276
    J08
    CHEMBL4530083    		 10 C23 H22 N6 O InChI=1S/C23H22N6O/c24-23
    (25)19-9-8-18(11-21(19)30
    -15-16-5-4-10-26-12-16)27
    -14-22-28-13-20(29-22)17-
    6-2-1-3-7-17/h1-13,27H,14
    -15H2,(H3,24,25)(H,28,29);
    ZDLCAMFQMDNCSU-UHFFFAOYSA-N    		 c1ccc(cc1)c2cnc([nH]2)CNc3ccc(c(c3)OCc4c
    ccnc4)C(=N)N; [H]/N=C(/c1ccc(cc1OCc2cccn
    c2)NCc3[nH]c(cn3)c4ccccc4)\N; NC(=N)c1cc
    c(NCc2[nH]c(cn2)c3ccccc3)cc1OCc4cccnc4    		 4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
    24277
    J0A    		 1 C19 H22 N2 O7 S2 InChI=1S/C19H22N2O7S2/c1-
    19-8-7-12-13(15(19)5-6-18
    (19)28-30(21,24)25)4-3-11
    -9-17(27-29(20,22)23)16(2
    6-2)10-14(11)12/h3-4,7-10
    ,15,18H,5-6H2,1-2H3,(H2,2
    0,22,23)(H2,21,24,25)/t15
    -,18-,19-/m0/s1;
    MQPSRRDAYXSQTH-SNRMKQJTSA-N    		 COc1c(cc4c(c1)c2c(C3C(C=C2)(C(CC3)OS(=O)
    (=O)N)C)cc4)OS(=O)(=O)N; CC12C=Cc3c(ccc4
    c3cc(c(c4)OS(=O)(=O)N)OC)C1CCC2OS(=O)(=O
    )N; COc1cc2c(ccc3[CH]4CC[CH](O[S](N)(=O)
    =O)[C]4(C)C=Cc23)cc1O[S](N)(=O)=O; COc1c
    c2c(ccc3[C@@H]4CC[C@H](O[S](N)(=O)=O)[C@
    @]4(C)C=Cc23)cc1O[S](N)(=O)=O; C[C@]12C=
    Cc3c(ccc4c3cc(c(c4)OS(=O)(=O)N)OC)[C@@H]
    1CC[C@@H]2OS(=O)(=O)N    		 (13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate
    24278
    J0B    		 1 C13 H17 I N6 O InChI=1S/C13H17IN6O/c1-2-
    9(21)19-5-3-4-8(6-19)20-1
    3-10(11(14)18-20)12(15)16
    -7-17-13/h7-8H,2-6H2,1H3,
    (H2,15,16,17)/t8-/m1/s1;
    CBMKHVATJGHRQV-MRVPVSSYSA-N    		 CCC(=O)N1CCCC(C1)n2c3c(c(ncn3)N)c(n2)I;
    CCC(=O)N1CCC[C@H](C1)n2nc(I)c3c(N)ncnc23
    ; CCC(=O)N1CCC[CH](C1)n2nc(I)c3c(N)ncnc2
    3; CCC(=O)N1CCC[C@H](C1)n2c3c(c(ncn3)N)c
    (n2)I    		 1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
    24279
    J0C    		 0 C14 H17 N7 O InChI=1S/C14H17N7O/c1-2-3
    -4-14(20-21-14)5-6-16-7-9
    -8-17-11-10(9)12(22)19-13
    (15)18-11/h1,8,16H,3-7H2,
    (H4,15,17,18,19,22);
    XAJHFEIBEFHTRZ-UHFFFAOYSA-N    		 C#CCCC1(N=N1)CCNCc2c[nH]c3c2C(=O)N=C(N3)
    N; NC1=NC(=O)c2c(CNCCC3(CCC#C)N=N3)c[nH]
    c2N1    		 2-azanyl-5-[[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethylamino]methyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
    24280
    J0D
    CHEMBL4117515
    ZINC000001081175    		 0 C19 H17 N2 S InChI=1S/C19H17N2S/c1-20-
    12-11-14(15-7-3-4-8-16(15
    )20)13-19-21(2)17-9-5-6-1
    0-18(17)22-19/h3-13H,1-2H
    3/q+1;
    XRXJDLHDDHBJOJ-UHFFFAOYSA-N    		 CN1\C(Sc2ccccc12)=C\c3cc[n+](C)c4ccccc34
    ; C[n+]1ccc(c2c1cccc2)C=C3N(c4ccccc4S3)C
    ; CN1C(Sc2ccccc12)=Cc3cc[n+](C)c4ccccc34
    ; CN4c1ccccc1SC4=[C@H]c3c2c(cccc2)[n+](c
    c3)C; C[n+]1ccc(c2c1cccc2)/C=C\3/N(c4ccc
    cc4S3)C    		 1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolin-1-ium;
    Thiazole orange
    24281
    J0E    		 1 C19 H22 N6 O2 InChI=1S/C19H22N6O2/c1-2-
    15(27)24-9-3-4-13(10-24)2
    5-19-16(18(20)21-11-22-19
    )17(23-25)12-5-7-14(26)8-
    6-12/h5-8,11,13,26H,2-4,9
    -10H2,1H3,(H2,20,21,22)/t
    13-/m1/s1;
    OMHARXNEFRLRTL-CYBMUJFWSA-N    		 CCC(=O)N1CCC[CH](C1)n2nc(c3ccc(O)cc3)c4c
    (N)ncnc24; CCC(=O)N1CCC[C@H](C1)n2c3c(c(
    n2)c4ccc(cc4)O)c(ncn3)N; CCC(=O)N1CCC[C@
    H](C1)n2nc(c3ccc(O)cc3)c4c(N)ncnc24; CCC
    (=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)O)c(n
    cn3)N    		 1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
    24282
    J0F
    CHEMBL4870403    		 1 C10 H12 Br N3 InChI=1S/C10H12BrN3/c1-3-
    4-8-9(11)7-5-12-6(2)13-10
    (7)14-8/h5H,3-4H2,1-2H3,(
    H,12,13,14);
    YMPZAUCKCQGIBE-UHFFFAOYSA-N    		 CCCc1[nH]c2nc(C)ncc2c1Br; CCCc1c(c2cnc(n
    c2[nH]1)C)Br    		 5-bromanyl-2-methyl-6-propyl-7H-pyrrolo[2,3-d]pyrimidine
    24283
    J0G
    CHEMBL4572198    		 1 C23 H26 N4 O2 InChI=1S/C23H26N4O2/c1-16
    (18-4-3-5-20(14-18)29-2)2
    7-23(28)21-7-6-19(15-22(2
    1)26-13-10-24)17-8-11-25-
    12-9-17/h3-9,11-12,14-16,
    26H,10,13,24H2,1-2H3,(H,2
    7,28)/t16-/m1/s1;
    DVHXGAIYRHHWGU-MRXNPFEDSA-N    		 CC(c1cccc(c1)OC)NC(=O)c2ccc(cc2NCCN)c3cc
    ncc3; C[C@H](c1cccc(c1)OC)NC(=O)c2ccc(cc
    2NCCN)c3ccncc3; COc1cccc(c1)[CH](C)NC(=O
    )c2ccc(cc2NCCN)c3ccncc3; COc1cccc(c1)[C@
    @H](C)NC(=O)c2ccc(cc2NCCN)c3ccncc3; N(C(
    c2c(cc(c1ccncc1)cc2)NCCN)=O)C(c3cc(OC)cc
    c3)C    		 2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide
    24284
    J0J
    ZINC000095920562    		 2 C18 H31 N5 O9 InChI=1S/C18H31N5O9/c1-8(
    19)14(25)23-12(18(31)32)6
    -7-13(24)22-11(5-3-4-10(2
    0)17(29)30)15(26)21-9(2)1
    6(27)28/h8-12H,3-7,19-20H
    2,1-2H3,(H,21,26)(H,22,24
    )(H,23,25)(H,27,28)(H,29,
    30)(H,31,32)/t8-,9-,10-,1
    1+,12-/m1/s1;
    VFGFFQOPKZHQLZ-PZWNZHSQSA-N    		 C[C@@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC
    [C@@H](N)C(O)=O)C(=O)N[C@H](C)C(O)=O)C(O
    )=O; C[CH](N)C(=O)N[CH](CCC(=O)N[CH](CCC
    [CH](N)C(O)=O)C(=O)N[CH](C)C(O)=O)C(O)=O
    ; C[C@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[
    C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)
    O)N; CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)
    C(=O)NC(C)C(=O)O)C(=O)O)N; O=C(NC(C(=O)O
    )CCC(=O)NC(C(=O)NC(C(=O)O)C)CCCC(C(=O)O)
    N)C(N)C    		 D-alanyl-N-[(2S,6R)-6-amino-6-carboxy-1-{[(1R)-1-carboxyethyl]amino}-1-oxohexan-2-yl]-D-glutamine
    24285
    J0K    		 1 C24 H29 Cl Ir N3 O4 S InChI=1S/C14H15N3O4S.C10H
    15.ClH.Ir/c15-22(20,21)12
    -3-1-10(2-4-12)5-7-17-14(
    19)13-9-11(18)6-8-16-13;1
    -6-7(2)9(4)10(5)8(6)3;;/h
    1-4,6,8-9H,5,7H2,(H4,15,1
    6,17,18,19,20,21);1-5H3;1
    H;/q;;;+2/p-2;
    VAJHRRAGVXOTTB-UHFFFAOYSA-L    		 CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN
    ([Ir]Cl)C(=O)c3cc(O)ccn3)cc2; CC12C3([Ir
    ]1456(C2(C4(C53C)C)C)([N]7=C(C=C(C=C7)O)
    C(=O)N6CCc8ccc(cc8)S(=O)(=O)N)Cl)C    		 4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
    24286
    J0L
    CHEMBL4848983    		 1 C11 H14 N2 O InChI=1S/C11H14N2O/c1-11(
    2)7-5-4-6-8(12-3)9(7)13-1
    0(11)14/h4-6,12H,1-3H3,(H
    ,13,14);
    JKJOXJGLLJZNII-UHFFFAOYSA-N    		 CC1(c2cccc(c2NC1=O)NC)C; CNc1cccc2c1NC(=
    O)C2(C)C    		 3,3-dimethyl-7-(methylamino)-1H-indol-2-one
    24287
    J0M
    ZINC000005131976    		 3 C6 H12 O7 InChI=1S/C6H12O7/c7-1-2(8
    )3(9)4(10)5(11)6(12)13/h2
    -5,7-11H,1H2,(H,12,13)/t2
    -,3+,4+,5-/m1/s1;
    RGHNJXZEOKUKBD-MGCNEYSASA-N    		 C(C(C(C(C(C(=O)O)O)O)O)O)O; OC[C@@H](O)[
    C@H](O)[C@H](O)[C@@H](O)C(O)=O; OC[CH](O
    )[CH](O)[CH](O)[CH](O)C(O)=O; C([C@H]([C
    @@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O; C(C(
    C(C(CO)O)O)O)(O)C(O)=O    		 D-galactonic acid;
    D-galactonate
    24288
    J0N    		 1 C24 H29 Cl Ir N3 O3 S InChI=1S/C14H15N3O3S.C10H
    15.ClH.Ir/c15-21(19,20)12
    -6-4-11(5-7-12)8-10-17-14
    (18)13-3-1-2-9-16-13;1-6-
    7(2)9(4)10(5)8(6)3;;/h1-7
    ,9H,8,10H2,(H3,15,17,18,1
    9,20);1-5H3;1H;/q;;;+2/p-
    2;
    GPKFYIUARYJGFU-UHFFFAOYSA-L    		 CC12C3([Ir]1456(C2(C4(C53C)C)C)([N]7=C(C
    =CC=C7)C(=O)N6CCc8ccc(cc8)S(=O)(=O)N)Cl)
    C; CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(
    CCN([Ir]Cl)C(=O)c3ccccn3)cc2    		 4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
    24289
    J0O    		 4 C20 H22 N6 O3 S InChI=1S/C20H22N6O3S/c1-2
    4-17(14(12-21-24)19(28)25
    -5-2-6-25)18(27)22-13-3-4
    -16-15(11-13)23-20(30-16)
    26-7-9-29-10-8-26/h3-4,11
    -12H,2,5-10H2,1H3,(H,22,2
    7);
    KINFQXODKGZLHD-UHFFFAOYSA-N    		 Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccc4c(c3)
    nc(s4)N5CCOCC5; Cn1ncc(C(=O)N2CCC2)c1C(=
    O)Nc3ccc4sc(nc4c3)N5CCOCC5; O=C(N1CCC1)c
    1cnn(C)c1C(=O)Nc1cc2nc(sc2cc1)N1CCOCC1    		 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(morpholin-4-yl)-1,3-benzothiazol-5-yl]-1H-pyrazole-5-carboxamide
    24290
    J0P
    CHEMBL4522042    		 5 C21 H18 N2 O3 InChI=1S/C21H18N2O3/c24-2
    1(17-6-4-15(5-7-17)16-8-1
    0-22-11-9-16)23-14-18-2-1
    -3-19-20(18)26-13-12-25-1
    9/h1-11H,12-14H2,(H,23,24
    );
    FWFHXPGGGOSSPF-UHFFFAOYSA-N    		 c1cc(c2c(c1)OCCO2)CNC(=O)c3ccc(cc3)c4ccn
    cc4; O=C(NCc1cccc2OCCOc12)c3ccc(cc3)c4cc
    ncc4; n4ccc(c1ccc(cc1)C(=O)NCc2c3c(ccc2)
    OCCO3)cc4    		 N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide
    24291
    J0R    		 0 C8 H18 N O2 InChI=1S/C8H18NO2/c1-7(11
    -8(2)10)6-9(3,4)5/h7H,6H2
    ,1-5H3/t7-/m1/s1;
    TXPWCDJHFBRHES-SSDOTTSWSA-N    		 C[C@H](C[N](C)(C)C)OC(=O)C; C[CH](C[N](C
    )(C)C)OC(C)=O; CC(C[N](C)(C)C)OC(=O)C; C
    [C@H](C[N](C)(C)C)OC(C)=O    		 [(2R)-1-(trimethyl-$l^4-azanyl)propan-2-yl] ethanoate
    24292
    J0S
    CHEMBL4293023    		 2 C28 H37 N3 O8 S InChI=1S/C28H37N3O8S/c1-1
    8(2)16-31(40(35,36)22-11-
    9-20(37-3)10-12-22)17-25(
    32)23(13-19-7-5-4-6-8-19)
    29-27(33)38-21-14-24-26(1
    5-21)39-28(34)30-24/h4-12
    ,18,21,23-26,32H,13-17H2,
    1-3H3,(H,29,33)(H,30,34)/
    t21-,23+,24+,25-,26-/m1/s
    1;
    SUKOCHXFOBSBBB-MMXJFWRNSA-N    		 CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C
    @@H]2C[C@H]3[C@@H](C2)OC(=O)N3)O)S(=O)(=
    O)c4ccc(cc4)OC; COc1ccc(cc1)[S](=O)(=O)N
    (CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[C
    H]3C[CH]4NC(=O)O[CH]4C3; COc1ccc(cc1)[S]
    (=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc
    c2)NC(=O)O[C@@H]3C[C@@H]4NC(=O)O[C@@H]4C
    3; O(c1ccc(cc1)S(=O)(N(CC(C)C)CC(O)C(NC(
    OC3CC2OC(=O)NC2C3)=O)Cc4ccccc4)=O)C; CC(
    C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3C(C2)OC(
    =O)N3)O)S(=O)(=O)c4ccc(cc4)OC    		 (3aS,5R,6aR)-2-oxohexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
    24293
    J0T    		 2 C25 H26 F2 N6 O5 S InChI=1S/C25H26F2N6O5S/c2
    6-16-5-1-3-14(7-16)19-10-
    32(30-28-19)9-18(35)13-39
    -25-24(37)22(23(36)21(12-
    34)38-25)33-11-20(29-31-3
    3)15-4-2-6-17(27)8-15/h1-
    8,10-11,18,21-25,34-37H,9
    ,12-13H2/t18-,21-,22+,23+
    ,24-,25+/m1/s1;
    QSKQHLBUOMOHKU-LAMOWGQJSA-N    		 c1cc(cc(c1)F)c2cn(nn2)CC(CSC3C(C(C(C(O3)
    CO)O)n4cc(nn4)c5cccc(c5)F)O)O; OC[C@H]1O
    [C@@H](SC[C@H](O)Cn2cc(nn2)c3cccc(F)c3)[
    C@H](O)[C@H]([C@H]1O)n4cc(nn4)c5cccc(F)c
    5; c1cc(cc(c1)F)c2cn(nn2)C[C@H](CS[C@H]3
    [C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn
    4)c5cccc(c5)F)O)O; OC[CH]1O[CH](SC[CH](O
    )Cn2cc(nn2)c3cccc(F)c3)[CH](O)[CH]([CH]1
    O)n4cc(nn4)c5cccc(F)c5    		 (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{R})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
    24294
    J0U
    CHEMBL453641
    ZINC000014711629    		 2 C26 H30 O6 InChI=1S/C26H30O6/c1-14(2
    )6-7-16(15(3)4)10-19-21(2
    9)12-24(31-5)25-22(30)13-
    23(32-26(19)25)18-9-8-17(
    27)11-20(18)28/h6,8-9,11-
    12,16,23,27-29H,3,7,10,13
    H2,1-2,4-5H3/t16-,23+/m1/
    s1;
    LTTQKYMNTNISSZ-MWTRTKDXSA-N    		 COc1cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O[C
    @@H](CC(=O)c12)c3ccc(O)cc3O; CC(=CCC(Cc1
    c(cc(c2c1OC(CC2=O)c3ccc(cc3O)O)OC)O)C(=C
    )C)C; CC(=CC[C@H](Cc1c(cc(c2c1O[C@@H](CC
    2=O)c3ccc(cc3O)O)OC)O)C(=C)C)C; COc1cc(O
    )c(C[CH](CC=C(C)C)C(C)=C)c2O[CH](CC(=O)c
    12)c3ccc(O)cc3O    		 (2S)-2-[2,4-bis(oxidanyl)phenyl]-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-yl-hex-4-enyl]-7-oxidanyl-2,3-dihydrochromen-4-one;
    Kurarinone
    24295
    J0V
    CHEMBL1621346
    ZINC000006069214    		 4 C19 H18 O6 S InChI=1S/C19H18O6S/c1-9-1
    3-15(20)16(21)14-10-5-4-8
    -19(2,3)12(10)7-6-11(14)1
    7(13)25-18(9)26(22,23)24/
    h6-7H,4-5,8H2,1-3H3,(H,22
    ,23,24);
    UJCACMLMPLLRGW-UHFFFAOYSA-N    		 Cc1c2c(oc1S(=O)(=O)O)-c3ccc4c(c3C(=O)C2=
    O)CCCC4(C)C; c3c4c1c(c(C)c(o1)S(=O)(=O)O
    )C(=O)C(=O)c4c2c(C(C)(CCC2)C)c3; Cc1c(oc
    2c3ccc4c(CCCC4(C)C)c3C(=O)C(=O)c12)[S](O
    )(=O)=O    		 1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonic acid
    24296
    J0W
    CHEMBL3774494
    ZINC000263621176    		 1 C23 H27 N O3 InChI=1S/C23H27NO3/c1-16(
    2)15-24-13-12-18-14-20(25
    )9-10-21(18)23(24,3)19-7-
    4-17(5-8-19)6-11-22(26)27
    /h4-11,14,16,25H,12-13,15
    H2,1-3H3,(H,26,27)/b11-6+
    /t23-/m1/s1;
    WIYPHWOCUFWQTJ-ZWPAVUJESA-N    		 CC(C)CN1CCc2cc(ccc2[C@@]1(C)c3ccc(cc3)/C
    =C/C(=O)O)O; CC(C)CN1CCc2cc(O)ccc2[C@@]1
    (C)c3ccc(\C=C\C(O)=O)cc3; CC(C)CN1CCc2cc
    (O)ccc2[C]1(C)c3ccc(C=CC(O)=O)cc3; CC(C)
    CN1CCc2cc(ccc2C1(C)c3ccc(cc3)C=CC(=O)O)O    		 (E)-3-[4-(6-HYDROXY-2-ISOBUTYL-1-METHYL-3,4-DIHYDROISOQUINOLIN-1-YL)PHENYL]PROP-2-ENOIC ACID
    24297
    J0X    		 0 C11 H16 N3 O9 P InChI=1S/C11H16N3O9P/c15-
    6-3-9(23-7(6)5-22-24(19,2
    0)21)14-2-1-8(13-11(14)18
    )12-4-10(16)17/h1-2,6-7,9
    ,15H,3-5H2,(H,16,17)(H,12
    ,13,18)(H2,19,20,21)/t6-,
    7+,9+/m0/s1;
    QYPVHBKFTXARRD-LKEWCRSYSA-N    		 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C
    =CC(=NC2=O)NCC(O)=O; C1[C@@H]([C@H](O[C@
    H]1N2C=CC(=NC2=O)NCC(=O)O)COP(=O)(O)O)O;
    O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(
    =NC2=O)NCC(O)=O; C1C(C(OC1N2C=CC(=NC2=O)
    NCC(=O)O)COP(=O)(O)O)O    		 2-[[2-oxidanylidene-1-[(2R,4S,5R)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidin-4-yl]amino]ethanoic acid
    24298
    J0Y
    CHEMBL4435744    		 1 C17 H11 F7 N2 O3 InChI=1S/C17H11F7N2O3/c18
    -10-5-9(6-11(19)12(10)20)
    7-1-3-8(4-2-7)13(15(27)26
    -29)25-16(28)14(21)17(22,
    23)24/h1-6,13-14,29H,(H,2
    5,28)(H,26,27)/t13-,14-/m
    1/s1;
    RMDXUADAMJFUFR-ZIAGYGMSSA-N    		 c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(
    =O)C(C(F)(F)F)F; ONC(=O)[C@H](NC(=O)[C@@
    H](F)C(F)(F)F)c1ccc(cc1)c2cc(F)c(F)c(F)c
    2; FC(F)(F)C(F)C(=O)NC(C(=O)NO)c1ccc(cc1
    )c2cc(F)c(c(c2)F)F; c1cc(ccc1c2cc(c(c(c2
    )F)F)F)[C@H](C(=O)NO)NC(=O)[C@H](C(F)(F)
    F)F; ONC(=O)[CH](NC(=O)[CH](F)C(F)(F)F)c
    1ccc(cc1)c2cc(F)c(F)c(F)c2    		 (2R)-2,3,3,3-tetrafluoro-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]propanamide
    24299
    J0Z
    CHEMBL1233714
    ZINC000000157134    		 3 C9 H10 O2 InChI=1S/C9H10O2/c1-8(10)
    11-7-9-5-3-2-4-6-9/h2-6H,
    7H2,1H3;
    QUKGYYKBILRGFE-UHFFFAOYSA-N    		 CC(=O)OCc1ccccc1; O=C(OCc1ccccc1)C benzyl acetate
    24300
    J10    		 5 C16 H26 O2 InChI=1S/C16H26O2/c1-13(2
    )8-6-9-14(3)10-7-11-15(4)
    12-16(17)18-5/h8,10,12H,6
    -7,9,11H2,1-5H3/b14-10?,1
    5-12-;
    NWKXNIPBVLQYAB-JOIZPYPQSA-N    		 CC(=CCCC(=CCCC(=CC(=O)OC)C)C)C; COC(=O)C
    =C(C)CCC=C(C)CCC=C(C)C; COC(=O)\C=C(\C)C
    C\C=C(/C)CCC=C(C)C    		 Methyl farnesoate;
    (2E,6E)-Methyl 3,7,11-trimethyldodeca-2,6,10-trienoate
    24301
    J11
    CHEMBL1233715
    ZINC000040943287    		 6 C21 H30 F N5 InChI=1S/C21H30FN5/c1-15-
    9-19(27-21(23)10-15)12-17
    -13-25-14-20(17)26-8-7-24
    -6-5-16-3-2-4-18(22)11-16
    /h2-4,9-11,17,20,24-26H,5
    -8,12-14H2,1H3,(H2,23,27)
    /t17-,20-/m0/s1;
    PUOKPLCASUFBAN-PXNSSMCTSA-N    		 Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCCc3cccc
    (F)c3)c1; Cc1cc(nc(c1)N)C[C@H]2CNC[C@@H]
    2NCCNCCc3cccc(c3)F; Cc1cc(N)nc(C[CH]2CNC
    [CH]2NCCNCCc3cccc(F)c3)c1; Fc1cccc(c1)CC
    NCCNC2C(CNC2)Cc3nc(N)cc(c3)C; Cc1cc(nc(c
    1)N)CC2CNCC2NCCNCCc3cccc(c3)F    		 N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;
    N1-{(3'R,4'S)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride
    24302
    J12
    DB03524
    ZINC000058639008    		 6 C29 H43 N5 O8 S InChI=1S/C29H43N5O8S/c30-
    5-2-7-33-9-11-34(12-10-33
    )8-3-6-31-28(40)19-14-20(
    32-24(36)17-22-4-1-13-43-
    22)16-21(15-19)41-29-27(3
    9)26(38)25(37)23(18-35)42
    -29/h1,4,13-16,23,25-27,2
    9,35,37-39H,2-3,5-12,17-1
    8,30H2,(H,31,40)(H,32,36)
    /t23-,25+,26+,27-,29+/m1/
    s1;
    ZIXIINLBMSXOQV-ADWZMSLQSA-N    		 c1cc(sc1)CC(=O)Nc2cc(cc(c2)O[C@@H]3[C@@H
    ]([C@H]([C@H]([C@H](O3)CO)O)O)O)C(=O)NCC
    CN4CCN(CC4)CCCN; O=C(Nc3cc(C(=O)NCCCN1CC
    N(CCCN)CC1)cc(OC2OC(CO)C(O)C(O)C2O)c3)Cc
    4sccc4; c1cc(sc1)CC(=O)Nc2cc(cc(c2)OC3C(
    C(C(C(O3)CO)O)O)O)C(=O)NCCCN4CCN(CC4)CCC
    N; NCCCN1CCN(CCCNC(=O)c2cc(NC(=O)Cc3sccc
    3)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C
    @H]4O)c2)CC1; NCCCN1CCN(CCCNC(=O)c2cc(NC
    (=O)Cc3sccc3)cc(O[CH]4O[CH](CO)[CH](O)[C
    H](O)[CH]4O)c2)CC1    		 N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-(2-THIOPHEN-2-YL-ACETYLAMINO)-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE
    24303
    J13    		 1 C15 H26 N4 O7 InChI=1S/C15H26N4O7/c16-1
    9-17-7-5-3-1-2-4-6-8(20)1
    8-10-9(15(25)26)11(21)13(
    23)14(24)12(10)22/h9-14,2
    1-24H,1-7H2,(H,18,20)(H,2
    5,26)/t9-,10+,11+,12-,13-
    ,14-/m0/s1;
    BTDXZNFDEBZDRR-KTEZLCCFSA-N    		 C1(C(C(C(C(C1)O)O)O)C(=O)[O-])NC(=O)CCCC
    CCCN=[N+]=[N-]; C(CCCC(=O)NC1C(C(C(C(C1O
    )O)O)O)C(=O)O)CCCN=[N+]=[N-]; C(CCCC(=O)
    N[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1
    O)O)O)O)C(=O)O)CCCN=[N+]=[N-]; O[CH]1[CH
    ](O)[CH](O)[CH]([CH](NC(=O)CCCCCCCN=[N+]
    =[N-])[CH]1O)C(O)=O; O[C@@H]1[C@@H](O)[C
    @H](O)[C@H]([C@@H](NC(=O)CCCCCCCN=[N+]=[
    N-])[C@@H]1O)C(O)=O    		 (1S,2R,3R,4S,6S)-6-[(8-azidooctanoyl)amino]-2,3,4-trihydroxycyclohexane-1-carboxylate
    24304
    J14
    CHEMBL1233717
    ZINC000040943289    		 6 C21 H30 F N5 InChI=1S/C21H30FN5/c1-15-
    9-19(27-21(23)10-15)12-17
    -13-25-14-20(17)26-8-7-24
    -6-5-16-3-2-4-18(22)11-16
    /h2-4,9-11,17,20,24-26H,5
    -8,12-14H2,1H3,(H2,23,27)
    /t17-,20-/m1/s1;
    PUOKPLCASUFBAN-YLJYHZDGSA-N    		 Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCCc3cccc(F)
    c3)c1; Fc1cccc(c1)CCNCCNC2C(CNC2)Cc3nc(N
    )cc(c3)C; Cc1cc(N)nc(C[C@@H]2CNC[C@H]2NC
    CNCCc3cccc(F)c3)c1; Cc1cc(nc(c1)N)C[C@@H
    ]2CNC[C@H]2NCCNCCc3cccc(c3)F; Cc1cc(nc(c
    1)N)CC2CNCC2NCCNCCc3cccc(c3)F    		 N-{(3S,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;
    N1-{(3'S,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride
    24305
    J15
    DB03235
    ZINC000058639010    		 3 C23 H37 N5 O9 InChI=1S/C23H37N5O9/c24-3
    -1-5-26-7-9-27(10-8-26)6-
    2-4-25-22(33)15-11-16(28(
    34)35)13-17(12-15)36-23-2
    1(32)20(31)19(30)18(14-29
    )37-23/h11-13,18-21,23,29
    -32H,1-10,14,24H2,(H,25,3
    3)/t18-,19+,20+,21-,23+/m
    1/s1;
    UEIGEWJJVQHIAX-MKQKURRLSA-N    		 c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)
    O)O)O)C(=O)NCCCN3CCN(CC3)CCCN; [O-][N+](
    =O)c3cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)NCC
    CN2CCN(CCCN)CC2)c3; c1c(cc(cc1[N+](=O)[O
    -])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C
    O)O)O)O)C(=O)NCCCN3CCN(CC3)CCCN; NCCCN1C
    CN(CCCNC(=O)c2cc(O[CH]3O[CH](CO)[CH](O)[
    CH](O)[CH]3O)cc(c2)[N+]([O-])=O)CC1; NCC
    CN1CCN(CCCNC(=O)c2cc(O[C@H]3O[C@H](CO)[C
    @H](O)[C@H](O)[C@H]3O)cc(c2)[N+]([O-])=O
    )CC1    		 N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-NITRO-5-(GALACTOPYRANOSYL)-ALPHA-BENZAMIDE
    24306
    J18    		 2 C30 H33 F3 N2 O3 S InChI=1S/C30H33F3N2O3S/c1
    -20-8-7-9-24(21(20)2)22-1
    2-14-23(15-13-22)29-26-18
    -34(16-5-6-17-35(26)27(29
    )19-36)39(37,38)28-11-4-3
    -10-25(28)30(31,32)33/h3-
    4,7-15,26-27,29,36H,5-6,1
    6-19H2,1-2H3/t26-,27+,29-
    /m0/s1;
    OOPXWKPIZJCPGQ-GKRYNVPLSA-N    		 Cc1cccc(c1C)c2ccc(cc2)[C@@H]3[C@@H](CO)N
    4CCCCN(C[C@@H]34)[S](=O)(=O)c5ccccc5C(F)
    (F)F; Cc1cccc(c1C)c2ccc(cc2)C3C4CN(CCCCN
    4C3CO)S(=O)(=O)c5ccccc5C(F)(F)F; Cc1cccc
    (c1C)c2ccc(cc2)[C@H]3[C@@H]4CN(CCCCN4[C@
    @H]3CO)S(=O)(=O)c5ccccc5C(F)(F)F; Cc1ccc
    c(c1C)c2ccc(cc2)[CH]3[CH](CO)N4CCCCN(C[C
    H]34)[S](=O)(=O)c5ccccc5C(F)(F)F; c5(c1c
    (c(C)ccc1)C)ccc(C2C(CO)N3CCCCN(CC23)S(c4
    c(C(F)(F)F)cccc4)(=O)=O)cc5    		 [(8R,9S,10S)-9-(2',3'-dimethyl[1,1'-biphenyl]-4-yl)-6-{[2-(trifluoromethyl)phenyl]sulfonyl}-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
    24307
    J19
    ZINC000017197783    		 1 C17 H13 Cl N2 O3 S InChI=1S/C17H13ClN2O3S/c1
    -23-14-8-10(6-7-13(14)21)
    9-15-16(22)20-17(24-15)19
    -12-5-3-2-4-11(12)18/h2-9
    ,21H,1H3,(H,19,20,22)/b15
    -9-;
    CEYSJUACBKYCKN-DHDCSXOGSA-N    		 COc1cc(ccc1O)C=C2SC(NC2=O)=Nc3ccccc3Cl;
    Clc3ccccc3\N=C1/S/C(C(=O)N1)=C\c2ccc(O)c
    (OC)c2; COc1cc(ccc1O)/C=C/2SC(NC/2=O)=Nc
    3ccccc3Cl; COc1cc(ccc1O)/C=C\2/C(=O)N/C(
    =N/c3ccccc3Cl)/S2; COc1cc(ccc1O)C=C2C(=O
    )NC(=Nc3ccccc3Cl)S2    		 (2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-methoxybenzylidene)-1,3-thiazolidin-4-one
    24308
    J1A
    CHEMBL1928284
    ZINC000082149829    		 1 C24 H32 N12 O4 S InChI=1S/C24H32N12O4S/c25
    -19-15-21(30-10-29-19)36(
    11-31-15)23-18(38)17(37)1
    4(40-23)9-41-13-1-4-35(5-
    2-13)6-3-27-7-12-8-28-20-
    16(32-12)22(39)34-24(26)3
    3-20/h8,10-11,13-14,17-18
    ,23,27,37-38H,1-7,9H2,(H2
    ,25,29,30)(H3,26,28,33,34
    ,39)/t14-,17-,18-,23-/m1/
    s1;
    KWIHONXLDHOYOZ-YMYXXHFHSA-N    		 c1c(nc2c(n1)N=C(NC2=O)N)CNCCN3CCC(CC3)SC
    C4C(C(C(O4)n5cnc6c5ncnc6N)O)O; NC1=Nc2nc
    c(CNCCN3CCC(CC3)SC[C@H]4O[C@H]([C@H](O)[
    C@@H]4O)n5cnc6c(N)ncnc56)nc2C(=O)N1; NC1
    =Nc2ncc(CNCCN3CCC(CC3)SC[CH]4O[CH]([CH](
    O)[CH]4O)n5cnc6c(N)ncnc56)nc2C(=O)N1; O=
    C2NC(=Nc1ncc(nc12)CNCCN6CCC(SCC5OC(n4cnc
    3c(ncnc34)N)C(O)C5O)CC6)N; c1c(nc2c(n1)N
    =C(NC2=O)N)CNCCN3CCC(CC3)SC[C@@H]4[C@H](
    [C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O    		 5'-S-[1-(2-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine
    24309
    J1B
    ZINC000098209033    		 1 C26 H38 N12 O4 S InChI=1S/C26H38N12O4S/c1-
    26(2)15(33-17-21(36-26)34
    -25(28)35-23(17)41)9-29-5
    -8-37-6-3-13(4-7-37)43-10
    -14-18(39)19(40)24(42-14)
    38-12-32-16-20(27)30-11-3
    1-22(16)38/h11-14,18-19,2
    4,29,39-40H,3-10H2,1-2H3,
    (H2,27,30,31)(H4,28,34,35
    ,36,41)/t14-,18-,19-,24-/
    m1/s1;
    SQZWJXDKQKNJEE-KYKAGHOCSA-N    		 CC1(C)NC2=C(N=C1CNCCN3CCC(CC3)SC[CH]4O[C
    H]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C(=O)N
    C(=N2)N; O=C2NC(=NC=1NC(C(=NC=12)CNCCN6C
    CC(SCC5OC(n4cnc3c(ncnc34)N)C(O)C5O)CC6)(
    C)C)N; CC1(C(=NC2=C(N1)N=C(NC2=O)N)CNCCN
    3CCC(CC3)SC[C@@H]4[C@H]([C@H]([C@@H](O4)
    n5cnc6c5ncnc6N)O)O)C; CC1(C)NC2=C(N=C1CN
    CCN3CCC(CC3)SC[C@H]4O[C@H]([C@H](O)[C@@H
    ]4O)n5cnc6c(N)ncnc56)C(=O)NC(=N2)N; CC1(
    C(=NC2=C(N1)N=C(NC2=O)N)CNCCN3CCC(CC3)SC
    C4C(C(C(O4)n5cnc6c5ncnc6N)O)O)C    		 5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine
    24310
    J1C
    CHEMBL1928285
    ZINC000073198734    		 1 C26 H36 N12 O5 S InChI=1S/C26H36N12O5S/c1-
    26(2)18(33-15-20(36-26)34
    -25(28)35-22(15)41)23(42)
    29-5-8-37-6-3-12(4-7-37)4
    4-9-13-16(39)17(40)24(43-
    13)38-11-32-14-19(27)30-1
    0-31-21(14)38/h10-13,16-1
    7,24,39-40H,3-9H2,1-2H3,(
    H,29,42)(H2,27,30,31)(H4,
    28,34,35,36,41)/t13-,16-,
    17-,24-/m1/s1;
    LXHMIPYFQUZUMS-FUKGTJLDSA-N    		 CC1(C)NC2=C(N=C1C(=O)NCCN3CCC(CC3)SC[CH]
    4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C(
    =O)NC(=N2)N; CC1(C(=NC2=C(N1)N=C(NC2=O)N
    )C(=O)NCCN3CCC(CC3)SCC4C(C(C(O4)n5cnc6c5
    ncnc6N)O)O)C; CC1(C(=NC2=C(N1)N=C(NC2=O)
    N)C(=O)NCCN3CCC(CC3)SC[C@@H]4[C@H]([C@H]
    ([C@@H](O4)n5cnc6c5ncnc6N)O)O)C; CC1(C)N
    C2=C(N=C1C(=O)NCCN3CCC(CC3)SC[C@H]4O[C@H
    ]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(=O
    )NC(=N2)N; O=C2NC(=NC=1NC(C(=NC=12)C(=O)
    NCCN6CCC(SCC5OC(n4cnc3c(ncnc34)N)C(O)C5O
    )CC6)(C)C)N    		 5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine
    24311
    J1D
    CHEMBL2046607
    ZINC000084758446    		 2 C23 H30 N12 O8 S InChI=1S/C23H30N12O8S/c1-
    23(2)15(31-12-17(34-23)32
    -22(25)33-19(12)39)20(40)
    27-5-10(36)26-3-4-44(41,4
    2)6-9-13(37)14(38)21(43-9
    )35-8-30-11-16(24)28-7-29
    -18(11)35/h7-9,13-14,21,3
    7-38H,3-6H2,1-2H3,(H,26,3
    6)(H,27,40)(H2,24,28,29)(
    H4,25,32,33,34,39)/t9-,13
    -,14-,21-/m1/s1;
    QCWCABDSXQYDST-GWKRVTOESA-N    		 CC1(C)NC2=C(N=C1C(=O)NCC(=O)NCC[S](=O)(=
    O)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)nc
    nc45)C(=O)NC(=N2)N; CC1(C(=NC2=C(N1)N=C(
    NC2=O)N)C(=O)NCC(=O)NCCS(=O)(=O)CC3C(C(C
    (O3)n4cnc5c4ncnc5N)O)O)C; CC1(C)NC2=C(N=
    C1C(=O)NCC(=O)NCC[S](=O)(=O)C[C@H]3O[C@H
    ]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(=O
    )NC(=N2)N; CC1(C(=NC2=C(N1)N=C(NC2=O)N)C
    (=O)NCC(=O)NCCS(=O)(=O)C[C@@H]3[C@H]([C@
    H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)C; O=C2N
    C(=NC=1NC(C(=NC=12)C(=O)NCC(=O)NCCS(=O)(
    =O)CC5OC(n4cnc3c(ncnc34)N)C(O)C5O)(C)C)N    		 5'-{[2-({N-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]glycyl}amino)ethyl]sulfonyl}-5'-deoxyadenosine
    24312
    J1E    		 2 C25 H26 F2 N6 O5 S InChI=1S/C25H26F2N6O5S/c2
    6-16-5-1-3-14(7-16)19-10-
    32(30-28-19)9-18(35)13-39
    -25-24(37)22(23(36)21(12-
    34)38-25)33-11-20(29-31-3
    3)15-4-2-6-17(27)8-15/h1-
    8,10-11,18,21-25,34-37H,9
    ,12-13H2/t18-,21+,22-,23-
    ,24+,25-/m0/s1;
    QSKQHLBUOMOHKU-BFBBIWCXSA-N    		 c1cc(cc(c1)F)c2cn(nn2)CC(CSC3C(C(C(C(O3)
    CO)O)n4cc(nn4)c5cccc(c5)F)O)O; c1cc(cc(c
    1)F)c2cn(nn2)C[C@@H](CS[C@H]3[C@@H]([C@H
    ]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cccc(c5
    )F)O)O; OC[C@H]1O[C@@H](SC[C@@H](O)Cn2cc
    (nn2)c3cccc(F)c3)[C@H](O)[C@H]([C@H]1O)n
    4cc(nn4)c5cccc(F)c5; OC[CH]1O[CH](SC[CH]
    (O)Cn2cc(nn2)c3cccc(F)c3)[CH](O)[CH]([CH
    ]1O)n4cc(nn4)c5cccc(F)c5    		 (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{S})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
    24313
    J1F    		 1 C24 H32 N13 O10 P InChI=1S/C24H32N13O10P/c1
    -24(2)16(32-13-18(35-24)3
    3-23(26)34-20(13)42)21(43
    )28-4-11(39)36(8-48(44,45
    )46)5-10(38)27-3-9-14(40)
    15(41)22(47-9)37-7-31-12-
    17(25)29-6-30-19(12)37/h6
    -7,9,14-15,22,40-41H,3-5,
    8H2,1-2H3,(H,27,38)(H,28,
    43)(H2,25,29,30)(H2,44,45
    ,46)(H4,26,33,34,35,42)/t
    9-,14-,15-,22-/m1/s1;
    IHZBIHWJVSGIOO-MDNHXVGFSA-N    		 CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCC(=O)
    N(CC(=O)NCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)
    CP(=O)(O)O)C; C(N(CC(NCC3C(C(C(n2cnc1c(n
    cnc12)N)O3)O)O)=O)C(=O)CNC(C=5C(C)(C)NC4
    =C(C(=O)NC(=N4)N)N=5)=O)P(O)(O)=O; CC1(C
    (=NC2=C(N1)N=C(NC2=O)N)C(=O)NCC(=O)N(CC(
    =O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5
    c4ncnc5N)O)O)CP(=O)(O)O)C; CC1(C)NC2=C(N
    =C1C(=O)NCC(=O)N(CC(=O)NC[C@H]3O[C@H]([C
    @H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C[P](O)(
    O)=O)C(=O)NC(=N2)N; CC1(C)NC2=C(N=C1C(=O
    )NCC(=O)N(CC(=O)NC[CH]3O[CH]([CH](O)[CH]
    3O)n4cnc5c(N)ncnc45)C[P](O)(O)=O)C(=O)NC
    (=N2)N    		 ((2-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxamido)-N-(2-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)amino)-2-oxoethyl)acetamido)methyl)phosphonic acid;
    5'-{[N-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)glycyl-N-(phosphonomethyl)glycyl]amino}-5'-deoxyadenosine
    24314
    J1G    		 1 C20 H19 F3 N2 O3 InChI=1S/C20H19F3N2O3/c21
    -15-9-14(10-16(22)17(15)2
    3)11-5-7-12(8-6-11)18(20(
    27)25-28)24-19(26)13-3-1-
    2-4-13/h5-10,13,18,28H,1-
    4H2,(H,24,26)(H,25,27)/t1
    8-/m1/s1;
    IJAKDBBGOMXMQH-GOSISDBHSA-N    		 c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(
    =O)C3CCCC3; ONC(=O)[CH](NC(=O)C1CCCC1)c2
    ccc(cc2)c3cc(F)c(F)c(F)c3; ONC(=O)[C@H](
    NC(=O)C1CCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c
    3; c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O
    )NO)NC(=O)C3CCCC3; N(C(c1ccc(cc1)c2cc(c(
    c(c2)F)F)F)C(=O)NO)C(=O)C3CCCC3    		 N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]cyclopentanecarboxamide
    24315
    J1H
    CHEMBL4453237    		 1 C44 H48 Cl N6 O7 S2 InChI=1S/C44H47ClN6O7S2/c
    1-51(2,30-43(52)53)27-22-
    36(31-59-38-9-4-3-5-10-38
    )46-41-21-20-39(28-42(41)
    50(55)56)60(57,58)47-44(5
    4)33-14-18-37(19-15-33)49
    -25-23-48(24-26-49)29-34-
    8-6-7-11-40(34)32-12-16-3
    5(45)17-13-32/h3-21,28,36
    ,46H,22-27,29-31H2,1-2H3,
    (H-,47,52,53,54)/p+1/t36-
    /m1/s1;
    RWBVZZCFXRVCAC-PSXMRANNSA-O    		 C[N+](C)(CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N
    +]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4
    CCN(CC4)Cc5ccccc5c6ccc(Cl)cc6)CC(O)=O; C
    [N+](C)(CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]
    ([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CC
    N(CC4)Cc5ccccc5c6ccc(Cl)cc6)CC(O)=O; C[N
    +](C)(CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](
    =O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(C
    C4)Cc5ccccc5c6ccc(cc6)Cl)CC(=O)O; C[N+](
    C)(CCC(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-]
    )S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5c
    cccc5c6ccc(cc6)Cl)CC(=O)O    		 [(3~{R})-3-[[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]carbonylsulfamoyl]-2-nitro-phenyl]amino]-4-phenylsulfanyl-butyl]-(2-hydroxy-2-oxoethyl)-dimethyl-azanium
    24316
    J1I    		 2 C24 H35 N12 O8 P S InChI=1S/C24H35N12O8PS/c1
    -24(2)16(31-13-18(34-24)3
    2-23(26)33-20(13)39)21(40
    )27-3-4-35(10-45(41,42)43
    )5-6-46-7-11-14(37)15(38)
    22(44-11)36-9-30-12-17(25
    )28-8-29-19(12)36/h8-9,11
    ,14-15,22,37-38H,3-7,10H2
    ,1-2H3,(H,27,40)(H2,25,28
    ,29)(H2,41,42,43)(H4,26,3
    2,33,34,39)/t11-,14-,15-,
    22-/m1/s1;
    LNONYTMYGAJODO-HUYKWJOFSA-N    		 CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCCN(CC
    SC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4n
    cnc5N)O)O)CP(=O)(O)O)C; CC1(C(=NC2=C(N1)
    N=C(NC2=O)N)C(=O)NCCN(CCSCC3C(C(C(O3)n4c
    nc5c4ncnc5N)O)O)CP(=O)(O)O)C; CC1(C)NC2=
    C(N=C1C(=O)NCCN(CCSC[CH]3O[CH]([CH](O)[C
    H]3O)n4cnc5c(N)ncnc45)C[P](O)(O)=O)C(=O)
    NC(=N2)N; CC1(C)NC2=C(N=C1C(=O)NCCN(CCSC
    [C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)
    ncnc45)C[P](O)(O)=O)C(=O)NC(=N2)N; NC=1N
    C(=O)C=2N=C(C(C)(NC=2N=1)C)C(=O)NCCN(CCS
    CC5OC(n4cnc3c(ncnc34)N)C(O)C5O)CP(O)(O)=
    O    		 5'-S-{2-[{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}(phosphonomethyl)amino]ethyl}-5'-thioadenosine;
    (((2-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxamido)ethyl)(2-((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)ethyl)amino)methyl)phosphonic acid
    24317
    J1J
    ZINC000263621290    		 1 C25 H30 N6 O4 InChI=1S/C25H30N6O4/c26-2
    5(27)29-12-6-2-5-11-28-24
    (35)20(13-16-7-3-1-4-8-16
    )31-23(34)17-9-10-19-18(1
    4-17)21(32)15-22(33)30-19
    /h1,3-4,7-10,14-15,20H,2,
    5-6,11-13H2,(H,28,35)(H,3
    1,34)(H4,26,27,29)(H2,30,
    32,33)/t20-/m0/s1;
    YNWDUXLTOPXBFU-FQEVSTJZSA-N    		 NC(N)=NCCCCCNC(=O)[CH](Cc1ccccc1)NC(=O)c
    2ccc3NC(=O)C=C(O)c3c2; O=C(NCCCCC/N=C(\N
    )N)C(NC(=O)c2ccc1c(C(O)=CC(=O)N1)c2)Cc3c
    cccc3; c1ccc(cc1)CC(C(=O)NCCCCCN=C(N)N)N
    C(=O)c2ccc3c(c2)C(=CC(=O)N3)O; c1ccc(cc1
    )C[C@@H](C(=O)NCCCCCN=C(N)N)NC(=O)c2ccc3
    c(c2)C(=CC(=O)N3)O; NC(N)=NCCCCCNC(=O)[C
    @H](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3
    c2    		 N-[(2S)-1-({5-[(diaminomethylidene)amino]pentyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
    24318
    J1K    		 20 C10 H11 N O4 InChI=1S/C10H11NO4/c12-6-
    5-11-9(13)7-1-3-8(4-2-7)1
    0(14)15/h1-4,12H,5-6H2,(H
    ,11,13)(H,14,15);
    HGTVOBHNUAVYMK-UHFFFAOYSA-N    		 OCCNC(=O)c1ccc(cc1)C(O)=O; c1cc(ccc1C(=O
    )NCCO)C(=O)O    		 4-(2-hydroxyethylcarbamoyl)benzoic acid
    24319
    J1L
    CHEMBL4780649    		 1 C27 H36 N12 O9 S InChI=1S/C27H36N12O9S/c1-
    27(2)18(34-15-20(37-27)35
    -26(29)36-22(15)42)23(43)
    30-4-6-38-5-3-11(7-12(38)
    25(44)45)49(46,47)8-13-16
    (40)17(41)24(48-13)39-10-
    33-14-19(28)31-9-32-21(14
    )39/h9-13,16-17,24,40-41H
    ,3-8H2,1-2H3,(H,30,43)(H,
    44,45)(H2,28,31,32)(H4,29
    ,35,36,37,42)/t11-,12-,13
    -,16-,17-,24-/m1/s1;
    LIEKVCRXNQELKW-NERDUYAPSA-N    		 CC1(C)NC2=C(N=C1C(=O)NCCN3CC[C@H](C[C@@H
    ]3C(O)=O)[S](=O)(=O)C[C@H]4O[C@H]([C@H](
    O)[C@@H]4O)n5cnc6c(N)ncnc56)C(=O)NC(=N2)
    N; CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCCN
    3CCC(CC3C(=O)O)S(=O)(=O)CC4C(C(C(O4)n5cn
    c6c5ncnc6N)O)O)C; CC1(C)NC2=C(N=C1C(=O)N
    CCN3CC[CH](C[CH]3C(O)=O)[S](=O)(=O)C[CH]
    4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C(
    =O)NC(=N2)N; C(O)(C4CC(S(CC1C(O)C(C(O1)n
    2cnc3c2ncnc3N)O)(=O)=O)CCN4CCNC(C=6C(C)(
    C)NC=5N=C(NC(C=5N=6)=O)N)=O)=O; CC1(C(=N
    C2=C(N1)N=C(NC2=O)N)C(=O)NCCN3CC[C@H](C[
    C@@H]3C(=O)O)S(=O)(=O)C[C@@H]4[C@H]([C@H
    ]([C@@H](O4)n5cnc6c5ncnc6N)O)O)C    		 5'-{[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]sulfonyl}-5'-deoxyadenosine
    24320
    J1M    		 1 C24 H26 N2 O6 S InChI=1S/C24H26N2O6S/c1-2
    4(23(28)25-29,33(2,30)31)
    13-15-26-14-12-20(16-22(2
    6)27)19-8-10-21(11-9-19)3
    2-17-18-6-4-3-5-7-18/h3-1
    2,14,16,29H,13,15,17H2,1-
    2H3,(H,25,28)/t24-/m0/s1;
    QNBNKNVSGBGVPV-DEOSSOPVSA-N    		 C[C](CCN1C=CC(=CC1=O)c2ccc(OCc3ccccc3)cc
    2)(C(=O)NO)[S](C)(=O)=O; C[C@](CCN1C=CC(
    =CC1=O)c2ccc(cc2)OCc3ccccc3)(C(=O)NO)S(=
    O)(=O)C; C[C@](CCN1C=CC(=CC1=O)c2ccc(OCc
    3ccccc3)cc2)(C(=O)NO)[S](C)(=O)=O; CC(CC
    N1C=CC(=CC1=O)c2ccc(cc2)OCc3ccccc3)(C(=O
    )NO)S(=O)(=O)C; c1(ccc(cc1)OCc2ccccc2)C=
    3C=CN(CCC(C(NO)=O)(C)S(C)(=O)=O)C(C=3)=O    		 (2S)-4-{4-[4-(benzyloxy)phenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
    24321
    J1N    		 1 C17 H17 N3 O3 S InChI=1S/C17H17N3O3S/c1-2
    -12-13(10-6-4-3-5-7-10)14
    -15(18-9-19-16(14)24-12)2
    0-11(8-21)17(22)23/h3-7,9
    ,11,21H,2,8H2,1H3,(H,22,2
    3)(H,18,19,20)/t11-/m1/s1;
    GHVRRAAYQDILFM-LLVKDONJSA-N    		 CCc1c(c2c(ncnc2s1)NC(CO)C(=O)O)c3ccccc3;
    CCc1sc2ncnc(N[CH](CO)C(O)=O)c2c1c3ccccc
    3; CCc1sc2ncnc(N[C@H](CO)C(O)=O)c2c1c3cc
    ccc3    		 2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic acid
    24322
    J1O    		 4 C10 H20 N O8 P InChI=1S/C10H20NO8P/c1-10
    (2,6-19-20(16,17)18)8(14)
    9(15)11-5-3-4-7(12)13/h8,
    14H,3-6H2,1-2H3,(H,11,15)
    (H,12,13)(H2,16,17,18)/t8
    -/m0/s1;
    PLUYTYOYZMZCNI-QMMMGPOBSA-N    		 CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCCC(=O)O)
    O; CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCC
    CC(O)=O; CC(C)(COP(=O)(O)O)C(C(=O)NCCCC(
    =O)O)O; CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)
    NCCCC(O)=O    		 4-[[(2R)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]butanoic acid
    24323
    J1Q
    CHEMBL4438456
    ZINC000138580052    		 1 C30 H39 N5 O2 InChI=1S/C30H39N5O2/c1-4-
    6-16-33(17-7-5-2)30(37)27
    -18-22(3)35(32-27)28-15-1
    1-10-14-26(28)29(36)34-21
    -24-13-9-8-12-23(24)19-25
    (34)20-31/h8-15,18,25H,4-
    7,16-17,19-21,31H2,1-3H3/
    t25-/m0/s1;
    CLINUOVVDXSAST-VWLOTQADSA-N    		 CCCCN(CCCC)C(=O)c1cc(C)n(n1)c2ccccc2C(=O
    )N3Cc4ccccc4C[CH]3CN; CCCCN(CCCC)C(=O)c1
    cc(n(n1)c2ccccc2C(=O)N3Cc4ccccc4CC3CN)C;
    CCCCN(CCCC)C(=O)c1cc(n(n1)c2ccccc2C(=O)
    N3Cc4ccccc4C[C@H]3CN)C; CCCCN(CCCC)C(=O)
    c1cc(C)n(n1)c2ccccc2C(=O)N3Cc4ccccc4C[C@
    H]3CN    		 1-[2-[[(3~{S})-3-(aminomethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]phenyl]-~{N},~{N}-dibutyl-5-methyl-pyrazole-3-carboxamide
    24324
    J1R    		 4 C33 H37 Co N4 O4 InChI=1S/C33H38N4O4.Co/c1
    -16-20(5)32(7)33(8)21(6)1
    7(2)27(37-33)14-25-19(4)2
    3(10-12-31(40)41)29(35-25
    )15-28-22(9-11-30(38)39)1
    8(3)24(34-28)13-26(16)36-
    32;/h13-15H,9-12H2,1-8H3,
    (H3,34,35,36,37,38,39,40,
    41);/q;+2/p-1/t32-,33-;/m
    1./s1;
    DBXMOQHUTDEXAY-ZNBLAKOKSA-M    		 CC1=C(C)[C]2(C)N|3=C1C=C4N|5=C(C=c6n7[Co
    +]|3|5|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C
    ]28C)C)C(=C4C)CCC(O)=O; CC1=C(C)[C@@]2(C
    )N|3=C1C=C4N|5=C(C=c6n7[Co+]|3|5|N8=C(C=
    c7c(C)c6CCC(O)=O)C(=C(C)[C@]28C)C)C(=C4C
    )CCC(O)=O; CC1=C([C@@]2([C@]3(C(=C(C4=[N
    ]3[Co+]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C
    (=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)C)C)C
    ; CC1=C(C2(C3(C(=C(C4=[N]3[Co+]56[N]2=C1
    C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C
    (=C7C)CCC(=O)O)C)C)C)C)C    		 (1R,19R) cobalt tetradehydrocorrin
    24325
    J1S    		 4 C33 H37 Co N4 O4 InChI=1S/C33H38N4O4.Co/c1
    -16-20(5)32(7)33(8)21(6)1
    7(2)27(37-33)14-25-19(4)2
    3(10-12-31(40)41)29(35-25
    )15-28-22(9-11-30(38)39)1
    8(3)24(34-28)13-26(16)36-
    32;/h13-15H,9-12H2,1-8H3,
    (H3,34,35,36,37,38,39,40,
    41);/q;+2/p-1/t32-,33-;/m
    0./s1;
    DBXMOQHUTDEXAY-MLGYITDRSA-M    		 CC1=C(C)[C]2(C)N|3=C1C=C4N|5=C(C=c6n7[Co
    +]|3|5|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C
    ]28C)C)C(=C4C)CCC(O)=O; CC1=C([C@]2([C@@
    ]3(C(=C(C4=[N]3[Co+]56[N]2=C1C=C7N5C(=CC
    8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=
    O)O)C)C)C)C)C; CC1=C(C2(C3(C(=C(C4=[N]3[
    Co+]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C
    8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)C)C)C; C
    C1=C(C)[C@]2(C)N|3=C1C=C4N|5=C(C=c6n7[Co
    +]|3|5|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C
    @@]28C)C)C(=C4C)CCC(O)=O    		 (1S,19S) cobalt tetradehydrocorrin
    24326
    J1T    		 1 C48 H51 F3 N4 O9 S3 InChI=1S/C48H51F3N4O9S3/c
    1-61-43-29-45-44(63-32-64
    -45)28-40(43)41(30-55-20-
    5-6-21-55)35-13-9-33(10-1
    4-35)34-11-15-36(16-12-34
    )47(56)53-67(59,60)39-17-
    18-42(46(27-39)66(57,58)4
    8(49,50)51)52-37(19-22-54
    -23-25-62-26-24-54)31-65-
    38-7-3-2-4-8-38/h2-4,7-18
    ,27-29,37,41,52H,5-6,19-2
    6,30-32H2,1H3,(H,53,56)/t
    37-,41-/m1/s1;
    VYXUKAAOZUKPPQ-GXJHCLHJSA-N    		 COc1cc2OCOc2cc1[C@H](CN3CCCC3)c4ccc(cc4)
    c5ccc(cc5)C(=O)N[S](=O)(=O)c6ccc(N[C@H](
    CCN7CCOCC7)CSc8ccccc8)c(c6)[S](=O)(=O)C(
    F)(F)F; COc1cc2OCOc2cc1[CH](CN3CCCC3)c4c
    cc(cc4)c5ccc(cc5)C(=O)N[S](=O)(=O)c6ccc(
    N[CH](CCN7CCOCC7)CSc8ccccc8)c(c6)[S](=O)
    (=O)C(F)(F)F; COc1cc2c(cc1C(CN3CCCC3)c4c
    cc(cc4)c5ccc(cc5)C(=O)NS(=O)(=O)c6ccc(c(
    c6)S(=O)(=O)C(F)(F)F)NC(CCN7CCOCC7)CSc8c
    cccc8)OCO2; COc1cc2c(cc1[C@H](CN3CCCC3)c
    4ccc(cc4)c5ccc(cc5)C(=O)NS(=O)(=O)c6ccc(
    c(c6)S(=O)(=O)C(F)(F)F)N[C@H](CCN7CCOCC7
    )CSc8ccccc8)OCO2    		 4-[4-[(1~{R})-1-(6-methoxy-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-yl-ethyl]phenyl]-~{N}-[4-[[(2~{R})-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide
    24327
    J1V    		 13 C21 H21 F3 N2 O3 InChI=1S/C21H21F3N2O3/c22
    -16-10-15(11-17(23)18(16)
    24)12-6-8-13(9-7-12)19(21
    (28)26-29)25-20(27)14-4-2
    -1-3-5-14/h6-11,14,19,29H
    ,1-5H2,(H,25,27)(H,26,28)
    /t19-/m1/s1;
    FVWBWBSCYLNPGK-LJQANCHMSA-N    		 ONC(=O)[CH](NC(=O)C1CCCCC1)c2ccc(cc2)c3c
    c(F)c(F)c(F)c3; ONC(=O)[C@H](NC(=O)C1CCC
    CC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3; C1C(CCC
    C1)C(NC(c2ccc(cc2)c3cc(c(c(c3)F)F)F)C(=O
    )NO)=O; c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=
    O)NO)NC(=O)C3CCCCC3; c1cc(ccc1c2cc(c(c(c
    2)F)F)F)[C@H](C(=O)NO)NC(=O)C3CCCCC3    		 N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]cyclohexanecarboxamide
    24328
    J1W
    ZINC000014278029    		 5 C16 H31 Br O2 InChI=1S/C16H31BrO2/c1-2-
    3-4-5-6-7-8-9-10-11-12-13
    -14-15(17)16(18)19/h15H,2
    -14H2,1H3,(H,18,19)/t15-/
    m1/s1;
    DPRAYRYQQAXQPE-OAHLLOKOSA-N    		 CCCCCCCCCCCCCCC(C(=O)O)Br; CCCCCCCCCCCCC
    C[C@@H](Br)C(O)=O; CCCCCCCCCCCCCC[C@H](C
    (=O)O)Br; CCCCCCCCCCCCCC[CH](Br)C(O)=O    		 2-Bromopalmitic acid
    24329
    J1X    		 9 C18 H12 F3 N7 O InChI=1S/C18H12F3N7O/c19-
    18(20,21)13-7-12(9-15(10-
    13)28-6-2-5-22-28)17(29)2
    3-14-4-1-3-11(8-14)16-24-
    26-27-25-16/h1-10H,(H,23,
    29)(H,24,25,26,27);
    ZMYXPNSTNVZUGF-UHFFFAOYSA-N    		 FC(F)(F)c1cc(cc(c1)C(=O)Nc2cccc(c2)c3[nH
    ]nnn3)n4cccn4; C(=O)(c1cc(C(F)(F)F)cc(c1
    )n2cccn2)Nc3cccc(c3)c4nnnn4; c1cc(cc(c1)
    NC(=O)c2cc(cc(c2)n3cccn3)C(F)(F)F)c4[nH]
    nnn4    		 3-(1H-pyrazol-1-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide
    24330
    J1Z
    ZINC000000165492    		 1 C6 H4 S2 InChI=1S/C6H4S2/c1-3-7-6-
    2-4-8-5(1)6/h1-4H;
    VJYJJHQEVLEOFL-UHFFFAOYSA-N    		 c1csc2c1scc2; s1ccc2sccc12 thieno[3,2-b]thiophene
    24331
    J20
    CHEMBL4460827
    ZINC000209463878    		 2 C36 H26 O5 InChI=1S/C36H26O5/c1-40-2
    9-14-7-25(8-15-29)36(26-9
    -16-30(41-2)17-10-26)34-2
    1-28(39)13-20-32(34)33-19
    -6-24(22-37)31(35(33)36)1
    8-5-23-3-11-27(38)12-4-23
    /h3-4,6-17,19-22,38-39H,1
    -2H3;
    UTTATNZIWSODLT-UHFFFAOYSA-N    		 COc1ccc(cc1)C2(c3cc(ccc3-c4c2c(c(cc4)C=O
    )C#Cc5ccc(cc5)O)O)c6ccc(cc6)OC; COc1ccc(
    cc1)C2(c3ccc(OC)cc3)c4cc(O)ccc4c5ccc(C=O
    )c(C#Cc6ccc(O)cc6)c25    		 1-[2-(4-hydroxyphenyl)ethynyl]-9,9-bis(4-methoxyphenyl)-7-oxidanyl-fluorene-2-carbaldehyde
    24332
    J21
    CHEMBL3309676
    ZINC000098209034    		 1 C23 H31 Br N4 O10 InChI=1S/C23H31BrN4O10/c1
    -13(29)25-10-11-38-18-12-
    14(24)5-6-15(18)20(32)26-
    9-3-2-4-16(21(33)34)27-23
    (37)28-17(22(35)36)7-8-19
    (30)31/h5-6,12,16-17H,2-4
    ,7-11H2,1H3,(H,25,29)(H,2
    6,32)(H,30,31)(H,33,34)(H
    ,35,36)(H2,27,28,37)/t16-
    ,17-/m0/s1;
    GEZLVAJRFLXCLD-IRXDYDNUSA-N    		 CC(=O)NCCOc1cc(Br)ccc1C(=O)NCCCC[CH](NC(
    =O)N[CH](CCC(O)=O)C(O)=O)C(O)=O; CC(=O)N
    CCOc1cc(ccc1C(=O)NCCCC[C@@H](C(=O)O)NC(=
    O)N[C@@H](CCC(=O)O)C(=O)O)Br; CC(=O)NCCO
    c1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC
    (=O)O)C(=O)O)Br; CC(=O)NCCOc1cc(Br)ccc1C
    (=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(
    O)=O)C(O)=O; O=C(c1c(OCCNC(=O)C)cc(Br)cc
    1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O    		 N-{[(1S)-5-({2-[2-(acetylamino)ethoxy]-4-bromobenzoyl}amino)-1-carboxypentyl]carbamoyl}-L-glutamic acid
    24333
    J22    		 4 C27 H34 N4 O3 S InChI=1S/C27H34N4O3S/c1-1
    9-7-6-8-23(20(19)2)21-9-1
    1-22(12-10-21)26-24-17-30
    (14-4-5-15-31(24)25(26)18
    -32)35(33,34)27-28-13-16-
    29(27)3/h6-13,16,24-26,32
    H,4-5,14-15,17-18H2,1-3H3
    /t24-,25+,26-/m0/s1;
    OJXBQVFJQWLDCX-NXCFDTQHSA-N    		 Cc1cccc(c1C)c2ccc(cc2)[C@H]3[C@@H]4CN(CC
    CCN4[C@@H]3CO)S(=O)(=O)c5nccn5C; Cc1cccc
    (c1C)c2ccc(cc2)C3C4CN(CCCCN4C3CO)S(=O)(=
    O)c5nccn5C; Cn1ccnc1[S](=O)(=O)N2CCCCN3[
    CH](CO)[CH]([CH]3C2)c4ccc(cc4)c5cccc(C)c
    5C; Cn1ccnc1[S](=O)(=O)N2CCCCN3[C@H](CO)
    [C@H]([C@@H]3C2)c4ccc(cc4)c5cccc(C)c5C;
    c5(S(N1CC2N(CCCC1)C(CO)C2c4ccc(c3c(c(C)c
    cc3)C)cc4)(=O)=O)nccn5C    		 {(8R,9S,10S)-9-(2',3'-dimethyl[1,1'-biphenyl]-4-yl)-6-[(1-methyl-1H-imidazol-2-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decan-10-yl}methanol
    24334
    J24
    CHEMBL1377095
    ZINC000019593719    		 1 C22 H23 N O5 InChI=1S/C22H23NO5/c1-2-2
    7-22(25)20-19-16(14-23-10
    -12-26-13-11-23)17(24)8-9
    -18(19)28-21(20)15-6-4-3-
    5-7-15/h3-9,24H,2,10-14H2
    ,1H3;
    OGXGATRCXHSTEV-UHFFFAOYSA-N    		 O=C(OCC)c2c3c(c(O)ccc3oc2c1ccccc1)CN4CCO
    CC4; CCOC(=O)c1c(oc2ccc(O)c(CN3CCOCC3)c1
    2)c4ccccc4; CCOC(=O)c1c2c(ccc(c2CN3CCOCC
    3)O)oc1c4ccccc4    		 ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate
    24335
    J25
    CHEMBL1922946
    ZINC000022673120    		 4 C19 H22 N2 O5 S2 InChI=1S/C19H22N2O5S2/c1-
    3-25-18(23)16-13-7-8-21(1
    9(24)26-4-2)11-14(13)28-1
    7(16)20-15(22)10-12-6-5-9
    -27-12/h5-6,9H,3-4,7-8,10
    -11H2,1-2H3,(H,20,22);
    ZDMGIZFQKKDWAO-UHFFFAOYSA-N    		 CCOC(=O)c1c2c(sc1NC(=O)Cc3cccs3)CN(CC2)C
    (=O)OCC; O=C(OCC)N2Cc1sc(c(c1CC2)C(=O)OC
    C)NC(=O)Cc3sccc3; CCOC(=O)N1CCc2c(C1)sc(
    NC(=O)Cc3sccc3)c2C(=O)OCC    		 diethyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
    24336
    J26
    CHEMBL5279012    		 2 C26 H30 N4 O3 InChI=1S/C26H30N4O3/c1-15
    -22-20(12-26(2,3)13-21(22
    )31)29-23(15)25(33)30-19(
    11-8-16-4-5-16)24(32)28-1
    8-9-6-17(14-27)7-10-18/h6
    -7,9-10,16,19,29H,4-5,8,1
    1-13H2,1-3H3,(H,28,32)(H,
    30,33)/t19-/m0/s1;
    OWORSODZTADOQX-IBGZPJMESA-N    		 Cc1c2c([nH]c1C(=O)NC(CCC3CC3)C(=O)Nc4ccc
    (cc4)C#N)CC(CC2=O)(C)C; Cc1c([nH]c2CC(C)
    (C)CC(=O)c12)C(=O)N[C@@H](CCC3CC3)C(=O)N
    c4ccc(cc4)C#N; Cc1c([nH]c2CC(C)(C)CC(=O)
    c12)C(=O)N[CH](CCC3CC3)C(=O)Nc4ccc(cc4)C
    #N; Cc1c2c([nH]c1C(=O)N[C@@H](CCC3CC3)C(
    =O)Nc4ccc(cc4)C#N)CC(CC2=O)(C)C    		 N-[(2S)-1-[(4-cyanophenyl)amino]-4-cyclopropyl-1-oxidanylidene-butan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1H-indole-2-carboxamide
    24337
    J27    		 3 C14 H14 Cl F N InChI=1S/C14H13ClFN/c1-9-
    6-11(16)3-5-12(9)13-4-2-1
    0(8-17)7-14(13)15/h2-7H,8
    ,17H2,1H3/p+1;
    NTGIJTSMASUCKW-UHFFFAOYSA-O    		 Cc1cc(ccc1c2ccc(cc2Cl)C[NH3+])F; Cc1cc(F
    )ccc1c2ccc(C[NH3+])cc2Cl    		 [3-chloranyl-4-(4-fluoranyl-2-methyl-phenyl)phenyl]methylazanium
    24338
    J28
    CHEMBL1615026
    ZINC000064746682    		 1 C15 H17 N3 O4 S InChI=1S/C15H17N3O4S/c1-8
    -4-10(3)15(23(20,21)22)7-
    12(8)17-18-13-5-9(2)14(19
    )6-11(13)16/h4-7,19H,16H2
    ,1-3H3,(H,20,21,22)/b18-1
    7+;
    UUECJWRVDTUDCB-ISLYRVAYSA-N    		 Cc1cc(N=Nc2cc(c(C)cc2C)[S](O)(=O)=O)c(N)
    cc1O; Cc1cc(c(cc1N=Nc2cc(c(cc2N)O)C)S(=O
    )(=O)O)C; O=S(=O)(O)c2cc(/N=N/c1cc(c(O)c
    c1N)C)c(cc2C)C; Cc1cc(c(cc1/N=N/c2cc(c(c
    c2N)O)C)S(=O)(=O)O)C    		 5-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-2,4-dimethylbenzenesulfonic acid
    24339
    J29    		 1 C27 H33 N9 O2 S2 InChI=1S/C27H33N9O2S2/c1-
    4-9-36(27-31-21(17-39-27)
    26-32-23(28)15-24(29)33-2
    6)22-14-19(6-5-18(22)2)20
    -7-8-25(30-16-20)40(37,38
    )35-12-10-34(3)11-13-35/h
    5-8,14-17H,4,9-13H2,1-3H3
    ,(H4,28,29,32,33);
    WXVZNWFMZFRCCK-UHFFFAOYSA-N    		 CCCN(c1cc(ccc1C)c2ccc(nc2)S(=O)(=O)N3CCN
    (CC3)C)c4nc(cs4)c5nc(cc(n5)N)N; CCCN(c1s
    cc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(nc
    4)[S](=O)(=O)N5CCN(C)CC5    		 2-[2-[[2-methyl-5-[6-(4-methylpiperazin-1-yl)sulfonylpyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine
    24340
    J2A    		 4 C20 H24 N10 O11 P2 S2 InChI=1S/C20H24N10O11P2S2
    /c21-14-8-15(24-3-23-14)2
    9(4-25-8)18-11(32)12-7(39
    -18)2-37-43(35,45)41-13-1
    0(31)6(1-36-42(34,44)40-1
    2)38-19(13)30-5-26-9-16(3
    0)27-20(22)28-17(9)33/h3-
    7,10-13,18-19,31-32H,1-2H
    2,(H,34,44)(H,35,45)(H2,2
    1,23,24)(H3,22,27,28,33)/
    t6-,7-,10-,11-,12-,13-,18
    -,19-,42+,43-/m1/s1;
    NVOTUSOAWRDABP-JRZJYRHUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5
    C(C(COP(=O)(O4)S)OC5n6cnc7c6NC(=NC7=O)N)
    O)S)O)N; C54C(COP(OC1C(O)C(OC1n3c2c(C(N=
    C(N2)N)=O)nc3)COP(O4)(=O)S)(=O)S)OC(C5O)
    n6c7c(nc6)c(ncn7)N; c1nc(c2c(n1)n(cn2)[C
    @H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O[C
    @@H]5[C@@H]([C@@H](CO[P@@](=O)(O4)S)O[C@
    H]5n6cnc7c6NC(=NC7=O)N)O)S)O)N; NC1=NC(=
    O)c2ncn([C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C
    @H]5[C@@H](O)[C@@H](O[C@@H]5CO[P@](S)(=O
    )O[C@@H]3[C@@H]4O)n6cnc7c(N)ncnc67)c2N1;
    NC1=NC(=O)c2ncn([CH]3O[CH]4CO[P](S)(=O)
    O[CH]5[CH](O)[CH](O[CH]5CO[P](S)(=O)O[CH
    ]3[CH]4O)n6cnc7c(N)ncnc67)c2N1    		 (2S,5R,7R,8R,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-dihydroxy-2,10-disulfanyloctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione;
    nonhydrolyzable phosphorothioate analog of 2'3' cyclic GMP-AMP
    24341
    J2B    		 2 C20 H28 N10 O12 P2 S2 InChI=1S/C20H28N10O12P2S2
    /c21-14-9-15(24-4-23-14)2
    9(5-25-9)18(35)12(33)7(41
    -43(36,37)45)1-2-39-44(38
    ,46)42-13-11(32)8(3-31)40
    -19(13)30-6-26-10-16(30)2
    7-20(22)28-17(10)34/h4-8,
    11-13,18-19,31-33,35H,1-3
    H2,(H,38,46)(H2,21,23,24)
    (H2,36,37,45)(H3,22,27,28
    ,34)/t7-,8-,11-,12-,13-,1
    8-,19-,44+/m1/s1;
    WDMUGQSSXDUMIY-MHPWAGLLSA-N    		 C3(C(C(n2c1c(C(N=C(N1)N)=O)nc2)OC3CO)OP(
    OCCC(C(C(n5c4c(c(ncn4)N)nc5)O)O)OP(=O)(O
    )S)(=O)S)O; c1nc(c2c(n1)n(cn2)C(C(C(CCOP
    (=O)(OC3C(C(OC3n4cnc5c4NC(=NC5=O)N)CO)O)
    S)OP(=O)(O)S)O)O)N; NC1=NC(=O)c2ncn([CH]
    3O[CH](CO)[CH](O)[CH]3O[P](S)(=O)OCC[CH]
    (O[P](O)(S)=O)[CH](O)[CH](O)n4cnc5c(N)nc
    nc45)c2N1; NC1=NC(=O)c2ncn([C@@H]3O[C@H]
    (CO)[C@@H](O)[C@H]3O[P@](S)(=O)OCC[C@@H]
    (O[P](O)(S)=O)[C@@H](O)[C@@H](O)n4cnc5c(
    N)ncnc45)c2N1; c1nc(c2c(n1)n(cn2)[C@@H](
    [C@@H]([C@@H](CCO[P@@](=O)(O[C@@H]3[C@@H
    ]([C@H](O[C@H]3n4cnc5c4NC(=NC5=O)N)CO)O)
    S)OP(=O)(O)S)O)O)N    		 O-[(1R,2R,3R)-5-{[(S)-{[(2R,3R,4R,5R)-2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydro furan-3-yl]oxy}(sulfanyl)phosphoryl]oxy}-1-(6-amino-9H-purin-9-yl)-1,2-dihydroxypentan-3-yl] dihydrogen (R)-phosphorothioate;
    cleaved nonhydrolyzable phosphorothioate analog of 2'3' cyclic GMP-AMP
    24342
    J2C
    CHEMBL5079660    		 1 C14 H17 Cl N2 O3 S InChI=1S/C14H17ClN2O3S/c1
    5-8-12(18)16-5-3-14(4-6-1
    6)17(13(19)10-21-14)9-11-
    2-1-7-20-11/h1-2,7H,3-6,8
    -10H2;
    JVOXTZLPLJUOKX-UHFFFAOYSA-N    		 ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3occc3; c1
    cc(oc1)CN2C(=O)CSC23CCN(CC3)C(=O)CCl    		 8-(2-chloroacetyl)-4-(furan-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
    24343
    J2D    		 1 C20 H19 F3 N2 O4 InChI=1S/C20H19F3N2O4/c21
    -15-9-14(10-16(22)17(15)2
    3)11-1-3-12(4-2-11)18(20(
    27)25-28)24-19(26)13-5-7-
    29-8-6-13/h1-4,9-10,13,18
    ,28H,5-8H2,(H,24,26)(H,25
    ,27)/t18-/m1/s1;
    SOMYBVSBTBMMNM-GOSISDBHSA-N    		 c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(
    =O)C3CCOCC3; ONC(=O)[CH](NC(=O)C1CCOCC1)
    c2ccc(cc2)c3cc(F)c(F)c(F)c3; c1cc(ccc1c2
    cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)C3CC
    OCC3; ONC(=O)[C@H](NC(=O)C1CCOCC1)c2ccc(
    cc2)c3cc(F)c(F)c(F)c3; C1COCCC1C(=O)NC(C
    (=O)NO)c2ccc(cc2)c3cc(F)c(c(c3)F)F    		 N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]oxane-4-carboxamide
    24344
    J2E
    CHEMBL2171660
    ZINC000095554250    		 5 C24 H34 N2 O3 InChI=1S/C24H34N2O3/c1-24
    (2)22(25-26(23(24)27)18-1
    0-6-4-5-7-11-18)17-14-15-
    20(28-3)21(16-17)29-19-12
    -8-9-13-19/h14-16,18-19H,
    4-13H2,1-3H3;
    MDEBQDIFTFRECC-UHFFFAOYSA-N    		 CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OC4C
    CCC4)OC)C; COc1ccc(cc1OC2CCCC2)C3=NN(C4C
    CCCCC4)C(=O)C3(C)C    		 1-cycloheptyl-3-[3-(cyclopentyloxy)-4-methoxyphenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one
    24345
    J2F
    ZINC000050888574    		 2 C16 H16 N2 O5 InChI=1S/C16H16N2O5/c17-1
    4(16(19)20)9-11-5-7-13(8-
    6-11)23-10-12-3-1-2-4-15(
    12)18(21)22/h1-8,14H,9-10
    ,17H2,(H,19,20)/t14-/m0/s
    1;
    NLFOHNAFILVHGM-AWEZNQCLSA-N    		 c1ccc(c(c1)COc2ccc(cc2)CC(C(=O)O)N)[N+](
    =O)[O-]; c1ccc(c(c1)COc2ccc(cc2)C[C@@H](
    C(=O)O)N)[N+](=O)[O-]; N[CH](Cc1ccc(OCc2
    ccccc2[N+]([O-])=O)cc1)C(O)=O; N[C@@H](C
    c1ccc(OCc2ccccc2[N+]([O-])=O)cc1)C(O)=O    		 (2~{S})-2-azanyl-3-[4-[(2-nitrophenyl)methoxy]phenyl]propanoic acid
    24346
    J2G
    CHEMBL3559780
    ZINC000472202239    		 2 C20 H21 F3 N2 O5 S InChI=1S/C20H21F3N2O5S/c1
    -30-17-8-5-13(19(26)27)11
    -18(17)31(28,29)24-15-7-6
    -14(20(21,22)23)12-16(15)
    25-9-3-2-4-10-25/h5-8,11-
    12,24H,2-4,9-10H2,1H3,(H,
    26,27);
    BGLAMEXMBJAJBI-UHFFFAOYSA-N    		 COc1ccc(cc1S(Nc2c(cc(cc2)C(F)(F)F)N3CCCC
    C3)(=O)=O)C(O)=O; COc1ccc(cc1[S](=O)(=O)
    Nc2ccc(cc2N3CCCCC3)C(F)(F)F)C(O)=O; COc1
    ccc(cc1S(=O)(=O)Nc2ccc(cc2N3CCCCC3)C(F)(
    F)F)C(=O)O    		 4-methoxy-3-{[2-(piperidin-1-yl)-4-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
    24347
    J2H
    CHEMBL2043005
    ZINC000084652045    		 1 C30 H28 N6 O2 InChI=1S/C30H28N6O2/c1-22
    -7-5-16-31-26(22)21-34-19
    -14-30(15-20-34)27(37)35(
    29(38)36(30)28-32-17-6-18
    -33-28)25-12-10-24(11-13-
    25)23-8-3-2-4-9-23/h2-13,
    16-18H,14-15,19-21H2,1H3;
    FIMHRJKSKVXMEB-UHFFFAOYSA-N    		 Cc1cccnc1CN2CCC3(CC2)C(=O)N(C(=O)N3c4ncc
    cn4)c5ccc(cc5)c6ccccc6; Cc1cccnc1CN2CCC3
    (CC2)N(C(=O)N(c4ccc(cc4)c5ccccc5)C3=O)c6
    ncccn6    		 8-[(3-methylpyridin-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
    24348
    J2I
    CHEMBL1615027
    ZINC000064746684    		 2 C23 H24 F2 N8 O2 InChI=1S/C23H24F2N8O2/c1-
    14-10-20(29-28-14)26-22-1
    9-4-3-5-33(19)30-23(27-22
    )32-8-6-31(7-9-32)21(34)1
    3-16-17(24)11-15(35-2)12-
    18(16)25/h3-5,10-12H,6-9,
    13H2,1-2H3,(H2,26,27,28,2
    9,30);
    CFXACTJFCDMPJK-UHFFFAOYSA-N    		 Cc1cc([nH]n1)Nc2c3cccn3nc(n2)N4CCN(CC4)C
    (=O)Cc5c(cc(cc5F)OC)F; COc1cc(F)c(CC(=O)
    N2CCN(CC2)c3nn4cccc4c(Nc5[nH]nc(C)c5)n3)
    c(F)c1; Fc1cc(OC)cc(F)c1CC(=O)N5CCN(c3nc
    (Nc2cc(nn2)C)c4cccn4n3)CC5    		 2-(2,6-difluoro-4-methoxyphenyl)-1-(4-{4-[(3-methyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}piperazin-1-yl)ethanone
    24349
    J2J
    ZINC000004096290    		 2 C17 H18 N5 O10 P InChI=1S/C17H18N5O10P/c18
    -14-10-15(20-5-19-14)22(6
    -21-10)16-13(26)12(25)9(3
    1-16)4-30-33(28,29)32-17(
    27)7-2-1-3-8(23)11(7)24/h
    1-3,5-6,9,12-13,16,23-26H
    ,4H2,(H,28,29)(H2,18,19,2
    0)/t9-,12-,13-,16-/m1/s1;
    ULPVJDOMCRTJSN-RVXWVPLUSA-N    		 c1cc(c(c(c1)O)O)C(=O)OP(=O)(O)OC[C@@H]2[
    C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O;
    c1cc(c(c(c1)O)O)C(=O)OP(=O)(O)OCC2C(C(C
    (O2)n3cnc4c3ncnc4N)O)O; Nc1ncnc2n(cnc12)
    [C@@H]3O[C@H](CO[P](O)(=O)OC(=O)c4cccc(O
    )c4O)[C@@H](O)[C@H]3O; Nc1ncnc2n(cnc12)[
    CH]3O[CH](CO[P](O)(=O)OC(=O)c4cccc(O)c4O
    )[CH](O)[CH]3O; c2nc1n(cnc1c(n2)N)C3OC(C
    (C3O)O)COP(=O)(OC(c4cccc(c4O)O)=O)O    		 5'-O-[(S)-[(2,3-dihydroxybenzene-1-carbonyl)oxy](hydroxy)phosphoryl]adenosine
    24350
    J2L    		 4 C18 H25 N7 O2 S InChI=1S/C18H25N7O2S/c1-1
    2-13(2)25-17(19-12)15(28(
    4,26)27)11-14(21-25)7-8-1
    6-20-18(22-23(16)3)24-9-5
    -6-10-24/h11H,5-10H2,1-4H
    3;
    WXWZEOMYBKHZCL-UHFFFAOYSA-N    		 Cc1c(n2c(n1)c(cc(n2)CCc3nc(nn3C)N4CCCC4)
    S(=O)(=O)C)C; Cn1nc(nc1CCc2cc(c3nc(C)c(C
    )n3n2)[S](C)(=O)=O)N4CCCC4; Cn1nc(nc1CCc
    1cc(c2nc(C)c(C)n2n1)S(C)(=O)=O)N1CCCC1    		 (4S)-8-(methanesulfonyl)-2,3-dimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}imidazo[1,2-b]pyridazine
    24351
    J2M    		 1 C19 H16 F N5 O2 InChI=1S/C19H16FN5O2/c1-1
    0(26)24-15-8-11(4-6-21-15
    )18-16(12-2-3-14(20)23-9-
    12)17-13(25-18)5-7-22-19(
    17)27/h2-4,6,8-9,25H,5,7H
    2,1H3,(H,22,27)(H,21,24,2
    6);
    TVFRIMALFOJAAL-UHFFFAOYSA-N    		 CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)CCNC3=O)c
    4ccc(nc4)F; CC(=O)Nc1cc(ccn1)c2[nH]c3CCN
    C(=O)c3c2c4ccc(F)nc4; N1CCc4c(C1=O)c(c2c
    nc(cc2)F)c(c3cc(ncc3)NC(=O)C)n4    		 N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide
    24352
    J2N    		 2 C13 H16 N4 O2 InChI=1S/C13H16N4O2/c14-1
    1(15)8-3-5-9(6-4-8)17-13(
    19)10-2-1-7-16-12(10)18/h
    3-6,10H,1-2,7H2,(H3,14,15
    )(H,16,18)(H,17,19)/t10-/
    m0/s1;
    IZWNURHHAQZXMJ-JTQLQIEISA-N    		 NC(=N)c1ccc(NC(=O)[CH]2CCCNC2=O)cc1; [H]
    /N=C(/c1ccc(cc1)NC(=O)[C@H]2CCCNC2=O)\N;
    c1cc(ccc1C(=N)N)NC(=O)C2CCCNC2=O; NC(=N
    )c1ccc(NC(=O)[C@H]2CCCNC2=O)cc1    		 (3~{S})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide
    24353
    J2O    		 2 C9 H10 Au N3 O S InChI=1S/C9H12N3OS.Au/c1-
    6-2-3-8(13)7(4-6)5-11-12-
    9(10)14;/h2-4,13H,5H2,1H3
    ,(H3,10,12,14);/q-1;+3/p-
    2;
    MCPPSWFCAHTLOQ-UHFFFAOYSA-L    		 Cc1ccc2c(c1)CN3N=C(S[Au]3O2)N; Cc1ccc2O[
    Au]3SC(=NN3Cc2c1)N    		 11-methyl-2-oxa-4-thia-6,7-diaza-3$l^{3}-auratricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-amine
    24354
    J2P    		 1 C15 H17 Cl N InChI=1S/C15H16ClN/c1-2-1
    7-11-12-8-9-14(15(16)10-1
    2)13-6-4-3-5-7-13/h3-10,1
    7H,2,11H2,1H3/p+1;
    CUAIXKURSOOKBM-UHFFFAOYSA-O    		 CC[NH2+]Cc1ccc(c(c1)Cl)c2ccccc2; CC[NH2+
    ]Cc1ccc(c(Cl)c1)c2ccccc2    		 (3-chloranyl-4-phenyl-phenyl)methyl-ethyl-azanium
    24355
    J2Q
    CHEMBL4596596    		 2 C16 H17 N3 O3 InChI=1S/C16H17N3O3/c1-2-
    22-13-5-3-4-12(14(13)20)1
    6(21)19-11-8-6-10(7-9-11)
    15(17)18/h3-9,20H,2H2,1H3
    ,(H3,17,18)(H,19,21);
    OOGOBANMDCDQFM-UHFFFAOYSA-N    		 CCOc1cccc(c1O)C(=O)Nc2ccc(cc2)C(N)=N; [H
    ]/N=C(/c1ccc(cc1)NC(=O)c2cccc(c2O)OCC)\N
    ; CCOc1cccc(c1O)C(=O)Nc2ccc(cc2)C(=N)N    		 ~{N}-(4-carbamimidoylphenyl)-3-ethoxy-2-oxidanyl-benzamide
    24356
    J2T
    ZINC000008723457    		 4 C13 H12 N6 InChI=1S/C13H12N6/c1-2-9-
    4-5-11(8-10(9)3-1)14-12-6
    -7-13-15-17-18-19(13)16-1
    2/h4-8H,1-3H2,(H,14,16);
    XUXHXRTXDKMOCI-UHFFFAOYSA-N    		 n1c(ccc2nnnn12)Nc3cc4c(cc3)CCC4; C1Cc2cc
    c(Nc3ccc4nnnn4n3)cc2C1; c1cc2c(cc1Nc3ccc
    4nnnn4n3)CCC2    		 N-(2,3-dihydro-1H-inden-5-yl)tetrazolo[1,5-b]pyridazin-6-amine
    24357
    J2U    		 16 C29 H24 O3 InChI=1S/C29H24O3/c30-25-
    10-6-20(7-11-25)15-24-18-
    27-23(14-19-4-2-1-3-5-19)
    16-22(17-28(27)29(24)32)2
    1-8-12-26(31)13-9-21/h1-1
    3,16-17,24,30-31H,14-15,1
    8H2/t24-/m0/s1;
    BBBVODRPSLPZKR-DEOSSOPVSA-N    		 Oc1ccc(C[CH]2Cc3c(Cc4ccccc4)cc(cc3C2=O)c
    5ccc(O)cc5)cc1; c1ccc(cc1)Cc2cc(cc3c2CC(
    C3=O)Cc4ccc(cc4)O)c5ccc(cc5)O; c1ccc(cc1
    )Cc2cc(cc3c2C[C@@H](C3=O)Cc4ccc(cc4)O)c5
    ccc(cc5)O; Oc1ccc(C[C@H]2Cc3c(Cc4ccccc4)
    cc(cc3C2=O)c5ccc(O)cc5)cc1    		 (2~{S})-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-(phenylmethyl)-2,3-dihydroinden-1-one
    24358
    J2V
    CHEMBL4279160    		 2 C20 H17 N5 O2 InChI=1S/C20H17N5O2/c1-12
    (26)24-16-10-13(7-9-21-16
    )19-18(14-5-6-17(27-2)23-
    11-14)20-15(25-19)4-3-8-2
    2-20/h3-11,25H,1-2H3,(H,2
    1,24,26);
    XODSKPZUYKGNMW-UHFFFAOYSA-N    		 c4c(c2c1c(cccn1)nc2c3cc(ncc3)NC(=O)C)ccc
    (n4)OC; COc1ccc(cn1)c2c([nH]c3cccnc23)c4
    ccnc(NC(C)=O)c4; CC(=O)Nc1cc(ccn1)c2c(c3
    c([nH]2)cccn3)c4ccc(nc4)OC    		 N-{4-[3-(6-methoxypyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide
    24359
    J2W
    CHEMBL4476246    		 2 C15 H15 N3 O3 InChI=1S/C15H15N3O3/c1-21
    -12-4-2-3-11(13(12)19)15(
    20)18-10-7-5-9(6-8-10)14(
    16)17/h2-8,19H,1H3,(H3,16
    ,17)(H,18,20);
    FRAFAKWXNNKJCF-UHFFFAOYSA-N    		 [H]/N=C(/c1ccc(cc1)NC(=O)c2cccc(c2O)OC)\
    N; COc1cccc(c1O)C(=O)Nc2ccc(cc2)C(=N)N;
    COc1cccc(c1O)C(=O)Nc2ccc(cc2)C(N)=N    		 ~{N}-(4-carbamimidoylphenyl)-3-methoxy-2-oxidanyl-benzamide
    24360
    J2X    		 16 C30 H26 O4 InChI=1S/C30H26O4/c31-19-
    30(17-21-6-10-25(32)11-7-
    21)18-28-24(14-20-4-2-1-3
    -5-20)15-23(16-27(28)29(3
    0)34)22-8-12-26(33)13-9-2
    2/h1-13,15-16,31-33H,14,1
    7-19H2/t30-/m0/s1;
    OCWYWPXFECTDDD-PMERELPUSA-N    		 OC[C@]1(Cc2ccc(O)cc2)Cc3c(Cc4ccccc4)cc(c
    c3C1=O)c5ccc(O)cc5; c1ccc(cc1)Cc2cc(cc3c
    2CC(C3=O)(Cc4ccc(cc4)O)CO)c5ccc(cc5)O; c
    1ccc(cc1)Cc2cc(cc3c2C[C@@](C3=O)(Cc4ccc(
    cc4)O)CO)c5ccc(cc5)O; OC[C]1(Cc2ccc(O)cc
    2)Cc3c(Cc4ccccc4)cc(cc3C1=O)c5ccc(O)cc5    		 (2~{S})-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-(phenylmethyl)-3~{H}-inden-1-one
    24361
    J2Y
    CHEMBL4288634    		 1 C20 H17 N5 O2 InChI=1S/C20H17N5O2/c1-12
    (26)24-17-10-13(7-9-21-17
    )19-18(15-6-5-14(27-2)11-
    23-15)20-16(25-19)4-3-8-2
    2-20/h3-11,25H,1-2H3,(H,2
    1,24,26);
    VRPRBQAJAQCSCW-UHFFFAOYSA-N    		 c4nc(c2c1c(cccn1)nc2c3cc(ncc3)NC(=O)C)cc
    c4OC; CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)ccc
    n3)c4ccc(cn4)OC; COc1ccc(nc1)c2c([nH]c3c
    ccnc23)c4ccnc(NC(C)=O)c4    		 N-{4-[3-(5-methoxypyridin-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide
    24362
    J2Z
    CHEMBL1233720
    ZINC000000026301    		 2 C18 H22 O3 InChI=1S/C18H22O3/c1-18-7
    -6-13-12-5-3-11(19)8-10(1
    2)2-4-14(13)15(18)9-16(20
    )17(18)21/h3,5,8,13-16,19
    -20H,2,4,6-7,9H2,1H3/t13-
    ,14-,15+,16-,18+/m1/s1;
    WPOCIZJTELRQMF-QFXBJFAPSA-N    		 C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[
    CH](O)C2=O; C[C@]12CC[C@H]3[C@@H](CCc4cc
    (O)ccc34)[C@@H]1C[C@@H](O)C2=O; C[C@]12C
    C[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H](C
    2=O)O)O; CC12CCC3c4ccc(cc4CCC3C1CC(C2=O)
    O)O    		 (9beta,13alpha,16beta)-3,16-dihydroxyestra-1,3,5(10)-trien-17-one
    24363
    J30
    ZINC000064746685    		 1 C19 H24 N2 O S InChI=1S/C19H24N2OS/c22-1
    9(9-4-14-23)21-12-10-20(1
    1-13-21)15-17-7-3-6-16-5-
    1-2-8-18(16)17/h1-3,5-8,2
    3H,4,9-15H2;
    KGVPRVVVECAVEV-UHFFFAOYSA-N    		 c1ccc2c(c1)cccc2CN3CCN(CC3)C(=O)CCCS; SC
    CCC(=O)N1CCN(CC1)Cc2cccc3ccccc23; O=C(N3
    CCN(Cc1cccc2c1cccc2)CC3)CCCS    		 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxobutane-1-thiol
    24364
    J31
    CHEMBL3309673    		 1 C58 H97 N7 O24 S InChI=1S/C58H97N7O24S/c66
    -50(11-4-3-10-49-53-47(43
    -90-49)64-58(76)65-53)59-
    16-19-78-22-24-80-26-28-8
    2-30-32-84-34-36-86-38-40
    -88-42-41-87-39-37-85-35-
    33-83-31-29-81-27-25-79-2
    3-21-77-18-14-51(67)60-17
    -20-89-48-9-2-1-7-44(48)5
    4(70)61-15-6-5-8-45(55(71
    )72)62-57(75)63-46(56(73)
    74)12-13-52(68)69/h1-2,7,
    9,45-47,49,53H,3-6,8,10-4
    3H2,(H,59,66)(H,60,67)(H,
    61,70)(H,68,69)(H,71,72)(
    H,73,74)(H2,62,63,75)(H2,
    64,65,76)/t45-,46-,47-,49
    -,53-/m0/s1;
    ULKCTSJOJRHWDD-HJXABITDSA-N    		 c1ccc(c(c1)C(=O)NCCCCC(C(=O)O)NC(=O)NC(C
    CC(=O)O)C(=O)O)OCCNC(=O)CCOCCOCCOCCOCCOC
    COCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC2C3C(CS
    2)NC(=O)N3; OC(=O)CC[C@H](NC(=O)N[C@@H](
    CCCCNC(=O)c1ccccc1OCCNC(=O)CCOCCOCCOCCOC
    COCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H
    ]2SC[C@@H]3NC(=O)N[C@H]23)C(O)=O)C(O)=O;
    c1ccc(c(c1)C(=O)NCCCC[C@@H](C(=O)O)NC(=
    O)N[C@@H](CCC(=O)O)C(=O)O)OCCNC(=O)CCOCC
    OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C
    CCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3; OC(=
    O)CC[CH](NC(=O)N[CH](CCCCNC(=O)c1ccccc1O
    CCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC
    OCCOCCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]2
    3)C(O)=O)C(O)=O; O=C(O)C(NC(=O)NC(C(=O)O
    )CCCCNC(=O)c3ccccc3OCCNC(=O)CCOCCOCCOCCO
    CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC1SC
    C2NC(=O)NC12)CCC(=O)O
    24365
    J32    		 0 C28 H23 O6 P InChI=1S/C28H23O6P/c29-16
    -25(34-35(30,31)32)18-33-
    17-20-6-4-19(5-7-20)8-9-2
    1-10-11-24-13-12-22-2-1-3
    -23-14-15-26(21)28(24)27(
    22)23/h1-7,10-15,25,29H,1
    6-18H2,(H2,30,31,32)/t25-
    /m0/s1;
    DRAAGOQDTFFLRI-VWLOTQADSA-N    		 OC[C@@H](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5
    ccc2c3c45)O[P](O)(O)=O; c1cc2ccc3ccc(c4c
    3c2c(c1)cc4)C#Cc5ccc(cc5)COC[C@H](CO)OP(
    =O)(O)O; c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#C
    c5ccc(cc5)COCC(CO)OP(=O)(O)O; OC[CH](COC
    c1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2c3c45)O[
    P](O)(O)=O    		 [(2~{S})-1-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl] dihydrogen phosphate
    24366
    J33
    CHEMBL760
    DB00261
    ZINC000003871541    		 2 C10 H7 Cl2 N3 O InChI=1S/C10H7Cl2N3O/c11-
    6-1-2-7-5(9(6)12)3-15-4-8
    (16)14-10(15)13-7/h1-2H,3
    -4H2,(H,13,14,16);
    OTBXOEAOVRKTNQ-UHFFFAOYSA-N    		 Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl; c1cc(c(c2c
    1N=C3NC(=O)CN3C2)Cl)Cl    		 6,7-bis(chloranyl)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
    24367
    J34
    CHEMBL3309669    		 1 C58 H98 N8 O24 S InChI=1S/C58H98N8O24S/c67
    -50(11-4-3-10-49-53-47(43
    -91-49)65-58(77)66-53)59-
    16-19-79-22-24-81-26-28-8
    3-30-32-85-34-36-87-38-40
    -89-42-41-88-39-37-86-35-
    33-84-31-29-82-27-25-80-2
    3-21-78-18-14-51(68)60-17
    -20-90-48-9-2-1-7-44(48)6
    2-56(75)61-15-6-5-8-45(54
    (71)72)63-57(76)64-46(55(
    73)74)12-13-52(69)70/h1-2
    ,7,9,45-47,49,53H,3-6,8,1
    0-43H2,(H,59,67)(H,60,68)
    (H,69,70)(H,71,72)(H,73,7
    4)(H2,61,62,75)(H2,63,64,
    76)(H2,65,66,77)/t45-,46-
    ,47-,49-,53-/m0/s1;
    XRZNULQNCHFEIW-HJXABITDSA-N    		 OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc
    1ccccc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCO
    CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3
    NC(=O)N[C@H]23)C(O)=O)C(O)=O; c1ccc(c(c1
    )NC(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C
    (=O)O)OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOC
    COCCOCCOCCOCCNC(=O)CCCCC2C3C(CS2)NC(=O)N
    3; c1ccc(c(c1)NC(=O)NCCCC[C@@H](C(=O)O)N
    C(=O)N[C@@H](CCC(=O)O)C(=O)O)OCCNC(=O)CC
    OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=
    O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3; O
    C(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)Nc1ccc
    cc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOC
    COCCOCCOCCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[
    CH]23)C(O)=O)C(O)=O; O=C(O)C(NC(=O)NC(C(
    =O)O)CCCCNC(=O)Nc3ccccc3OCCNC(=O)CCOCCOC
    COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC
    CC1SCC2NC(=O)NC12)CCC(=O)O
    24368
    J35
    ZINC000028652302    		 1 C22 H24 F3 N O4 InChI=1S/C22H24F3NO4/c1-3
    -4-16(21(28)29)11-14-5-10
    -19(30-2)17(12-14)13-26-2
    0(27)15-6-8-18(9-7-15)22(
    23,24)25/h5-10,12,16H,3-4
    ,11,13H2,1-2H3,(H,26,27)(
    H,28,29)/t16-/m0/s1;
    BEXZWJKLLDXOCX-INIZCTEOSA-N    		 CCCC(Cc1ccc(c(c1)CNC(=O)c2ccc(cc2)C(F)(F
    )F)OC)C(=O)O; CCC[CH](Cc1ccc(OC)c(CNC(=O
    )c2ccc(cc2)C(F)(F)F)c1)C(O)=O; CCC[C@@H]
    (Cc1ccc(OC)c(CNC(=O)c2ccc(cc2)C(F)(F)F)c
    1)C(O)=O; FC(F)(F)c1ccc(cc1)C(=O)NCc2cc(
    ccc2OC)CC(C(=O)O)CCC; CCC[C@@H](Cc1ccc(c
    (c1)CNC(=O)c2ccc(cc2)C(F)(F)F)OC)C(=O)O    		 (2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino}methyl)benzyl]pentanoic acid
    24369
    J36    		 2 C18 H13 N3 O InChI=1S/C18H13N3O/c22-18
    -14-10-19-7-5-11(14)9-16-
    17-13(6-8-21(16)18)12-3-1
    -2-4-15(12)20-17/h1-5,7,9
    -10,20H,6,8H2;
    BGFQUYBVDVRJSP-UHFFFAOYSA-N    		 c1ccc2c(c1)c3c([nH]2)C4=Cc5ccncc5C(=O)N4
    CC3; O=C1N2CCc3c([nH]c4ccccc34)C2=Cc5ccn
    cc15    		 Parvine
    24370
    J37    		 1 C57 H95 Br N6 O22 S InChI=1S/C57H95BrN6O22S/c
    58-45-11-9-44(10-12-45)42
    -64(17-5-4-6-46(54(69)70)
    60-56(73)61-47(55(71)72)1
    3-14-52(67)68)51(66)15-18
    -75-20-22-77-24-26-79-28-
    30-81-32-34-83-36-38-85-4
    0-41-86-39-37-84-35-33-82
    -31-29-80-27-25-78-23-21-
    76-19-16-59-50(65)8-3-1-2
    -7-49-53-48(43-87-49)62-5
    7(74)63-53/h9-12,46-49,53
    H,1-8,13-43H2,(H,59,65)(H
    ,67,68)(H,69,70)(H,71,72)
    (H2,60,61,73)(H2,62,63,74
    )/t46-,47-,48-,49-,53-/m0
    /s1;
    BWJXSXULCISGDF-CRIRDAMVSA-N    		 OC(=O)CC[CH](NC(=O)N[CH](CCCCN(Cc1ccc(Br
    )cc1)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
    CCOCCOCCNC(=O)CCCCC[CH]2SC[CH]3NC(=O)N[C
    H]23)C(O)=O)C(O)=O; OC(=O)CC[C@H](NC(=O)
    N[C@@H](CCCCN(Cc1ccc(Br)cc1)C(=O)CCOCCOC
    COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC
    CC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C(O)=O)
    C(O)=O; c1cc(ccc1CN(CCCCC(C(=O)O)NC(=O)N
    C(CCC(=O)O)C(=O)O)C(=O)CCOCCOCCOCCOCCOCC
    OCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCC2C3C(CS
    2)NC(=O)N3)Br; O=C1NC2C(SCC2N1)CCCCCC(=O
    )NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC
    C(=O)N(Cc3ccc(Br)cc3)CCCCC(C(=O)O)NC(=O)
    NC(C(=O)O)CCC(=O)O; c1cc(ccc1CN(CCCC[C@@
    H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)
    C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC
    OCCNC(=O)CCCCC[C@H]2[C@@H]3[C@H](CS2)NC(
    =O)N3)Br
    24371
    J38    		 4 C10 H10 N2 O3 S InChI=1S/C10H8N2O3S/c1-5-
    9(13)11-7-4-6(10(14)12-15
    )2-3-8(7)16-5/h2-5H,1H3,(
    H,11,13)/t5-/m1/s1;
    YALBEYHVOFQECJ-RXMQYKEDSA-N    		 C[C@@H]1C(=O)Nc2cc(ccc2S1)C(=O)NO; CC1C(
    =O)Nc2cc(ccc2S1)C(=O)NO; C[CH]1Sc2ccc(cc
    2NC1=O)C(=O)NO; C[C@H]1Sc2ccc(cc2NC1=O)C
    (=O)NO; O=NC(=O)c2ccc1SC(C(=O)Nc1c2)C    		 (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydroxamic acid
    24372
    J3A
    CHEMBL482968
    DB16891
    ZINC000034885047    		 1 C21 H25 N7 InChI=1S/C21H25N7/c1-16-1
    4-20(26-25-16)23-19-15-21
    (28-12-10-27(2)11-13-28)2
    4-18(22-19)9-8-17-6-4-3-5
    -7-17/h3-9,14-15H,10-13H2
    ,1-2H3,(H2,22,23,24,25,26
    )/b9-8+;
    BLQYVHBZHAISJM-CMDGGOBGSA-N    		 c4c([C@H]=Cc1nc(cc(n1)Nc2nnc(c2)C)N3CCN(
    C)CC3)cccc4; Cc1cc(n[nH]1)Nc2cc(nc(n2)/C
    =C/c3ccccc3)N4CCN(CC4)C; CN1CCN(CC1)c2cc
    (Nc3cc(C)[nH]n3)nc(C=Cc4ccccc4)n2; Cc1cc
    (n[nH]1)Nc2cc(nc(n2)C=Cc3ccccc3)N4CCN(CC
    4)C; CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(/
    C=C/c4ccccc4)n2    		 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
    24373
    J3B    		 2 C13 H16 N4 O2 InChI=1S/C13H16N4O2/c14-1
    1(15)8-3-5-9(6-4-8)17-13(
    19)10-2-1-7-16-12(10)18/h
    3-6,10H,1-2,7H2,(H3,14,15
    )(H,16,18)(H,17,19)/t10-/
    m1/s1;
    IZWNURHHAQZXMJ-SNVBAGLBSA-N    		 NC(=N)c1ccc(NC(=O)[C@@H]2CCCNC2=O)cc1; N
    C(=N)c1ccc(NC(=O)[CH]2CCCNC2=O)cc1; c1cc
    (ccc1C(=N)N)NC(=O)C2CCCNC2=O; [H]/N=C(/c
    1ccc(cc1)NC(=O)[C@@H]2CCCNC2=O)\N    		 (3~{R})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide
    24374
    J3C    		 3 C18 H19 N3 O2 InChI=1S/C18H19N3O2/c1-10
    -11(2)21-9-8-13-15(18(21)
    19-10)20-14(17(23)16(13)2
    2)12-6-4-3-5-7-12/h3-9,14
    ,16-17,20,22-23H,1-2H3/t1
    4-,16+,17+/m0/s1;
    FHHGNULEXOWEKU-USXIJHARSA-N    		 Cc1nc2n(ccc3[C@@H](O)[C@H](O)[C@@H](Nc23
    )c4ccccc4)c1C; Cc1c(n2ccc3c(c2n1)NC(C(C3
    O)O)c4ccccc4)C; Cc1nc2n(ccc3[CH](O)[CH](
    O)[CH](Nc23)c4ccccc4)c1C; Cc1c(n2ccc3c(c
    2n1)N[C@H]([C@H]([C@@H]3O)O)c4ccccc4)C    		 (7R,8R,9S)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridine-7,8-diol
    24375
    J3D    		 1 C4 H7 N O4 S InChI=1S/C4H7NO4S/c6-3(7)
    2(1-10)5-4(8)9/h2,5,10H,1
    H2,(H,6,7)(H,8,9)/t2-/m0/
    s1;
    ZJMMJMHTXLTBFW-REOHCLBHSA-N    		 OC(=O)N[CH](CS)C(O)=O; C(S)C(C(O)=O)NC(=
    O)O; OC(=O)N[C@@H](CS)C(O)=O; C(C(C(=O)O
    )NC(=O)O)S; C([C@@H](C(=O)O)NC(=O)O)S    		 N-carboxy-L-cysteine
    24376
    J3E
    CHEMBL4521431    		 2 C27 H25 N3 O3 InChI=1S/C27H25N3O3/c1-16
    -24(17(2)30-29-16)22-12-6
    -11-20-21(26(27(31)32)28-
    25(20)22)13-7-15-33-23-14
    -5-9-18-8-3-4-10-19(18)23
    /h3-6,8-12,14,28H,7,13,15
    H2,1-2H3,(H,29,30)(H,31,3
    2);
    MXUJPYKOCHOAAY-UHFFFAOYSA-N    		 Cc1[nH]nc(C)c1c2cccc3c(CCCOc4cccc5ccccc4
    5)c([nH]c23)C(O)=O; Cc1c(c(n[nH]1)C)c2cc
    cc3c2[nH]c(c3CCCOc4cccc5c4cccc5)C(=O)O    		 7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid
    24377
    J3F    		 1 C26 H29 N3 O5 S InChI=1S/C26H29N3O5S/c1-4
    -29(5-2)18-8-11-20-21(16-
    24(30)34-22(20)15-18)28(3
    )12-13-33-19-9-6-17(7-10-
    19)14-23-25(31)27-26(32)3
    5-23/h6-11,15-16,23H,4-5,
    12-14H2,1-3H3,(H,27,31,32
    )/t23-/m0/s1;
    LTRSSWCLZRFXEC-QHCPKHFHSA-N    		 CCN(CC)c1ccc2c(c1)OC(=O)C=C2N(C)CCOc3ccc
    (cc3)CC4C(=O)NC(=O)S4; CCN(CC)c1ccc2c(c1
    )OC(=O)C=C2N(C)CCOc3ccc(cc3)C[C@H]4C(=O)
    NC(=O)S4; CCN(CC)c1ccc2c(OC(=O)C=C2N(C)C
    COc3ccc(C[CH]4SC(=O)NC4=O)cc3)c1; CCN(CC
    )c1ccc2c(OC(=O)C=C2N(C)CCOc3ccc(C[C@@H]4
    SC(=O)NC4=O)cc3)c1    		 (5S)-5-[[4-[2-[[7-(diethylamino)-2-oxidanylidene-chromen-4-yl]-methyl-amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
    24378
    J3G
    ZINC000005819616    		 1 C11 H20 O5 InChI=1S/C11H20O5/c1-3-5-
    10(13)15-7-9(12)8-16-11(1
    4)6-4-2/h9,12H,3-8H2,1-2H
    3;
    KBWFWZJNPVZRRG-UHFFFAOYSA-N    		 CCCC(=O)OCC(COC(=O)CCC)O; CCCC(=O)OCC(O)
    COC(=O)CCC; CCCC(OCC(COC(=O)CCC)O)=O    		 2-hydroxypropane-1,3-diyl dibutanoate
    24379
    J3H    		 1 C13 H18 N6 O InChI=1S/C13H18N6O/c1-2-1
    1(20)18-5-3-4-9(7-18)19-1
    3-10(6-17-19)12(14)15-8-1
    6-13/h6,8-9H,2-5,7H2,1H3,
    (H2,14,15,16)/t9-/m1/s1;
    VODQVZMDWITJDU-SECBINFHSA-N    		 CCC(=O)N1CCCC(C1)n2c3c(cn2)c(ncn3)N; CCC
    (=O)N1CCC[CH](C1)n2ncc3c(N)ncnc23; CCC(=
    O)N1CCC[C@H](C1)n2ncc3c(N)ncnc23; CCC(=O
    )N1CCC[C@H](C1)n2c3c(cn2)c(ncn3)N    		 1-[(3~{R})-3-(4-azanylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
    24380
    J3I
    CHEMBL4741823    		 2 C21 H32 N6 O2 InChI=1S/C21H32N6O2/c22-1
    7(13-15-5-2-1-3-6-15)20(2
    9)27-10-4-7-18(27)19(28)2
    5-14-16-8-11-26(12-9-16)2
    1(23)24/h1-3,5-6,16-18H,4
    ,7-14,22H2,(H3,23,24)(H,2
    5,28)/t17-,18+/m1/s1;
    MQLNFLUDIXFKTN-MSOLQXFVSA-N    		 N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NC
    C3CCN(CC3)C(N)=N; c1ccc(cc1)CC(C(=O)N2CC
    CC2C(=O)NCC3CCN(CC3)C(=N)N)N; N[CH](Cc1c
    cccc1)C(=O)N2CCC[CH]2C(=O)NCC3CCN(CC3)C(
    N)=N; [H]/N=C(\N)/N1CCC(CC1)CNC(=O)[C@@H
    ]2CCCN2C(=O)[C@@H](Cc3ccccc3)N    		 (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
    24381
    J3J
    ZINC000079894169    		 1 C7 H14 O4 InChI=1S/C7H14O4/c1-2-3-7
    (10)11-6(4-8)5-9/h6,8-9H,
    2-5H2,1H3;
    PVPWPCLNZDBNFK-UHFFFAOYSA-N    		 OCC(CO)OC(CCC)=O; CCCC(=O)OC(CO)CO 1,3-dihydroxypropan-2-yl butanoate
    24382
    J3K
    ZINC000004658588    		 1 C3 H9 N O InChI=1S/C3H9NO/c1-3(5)2-
    4/h3,5H,2,4H2,1H3/t3-/m1/
    s1;
    HXKKHQJGJAFBHI-GSVOUGTGSA-N    		 C[CH](O)CN; C[C@@H](O)CN; C[C@H](CN)O; C
    C(CN)O    		 (2~{R})-1-azanylpropan-2-ol
    24383
    J3L    		 2 C19 H27 N O6 InChI=1S/C19H27NO6/c1-5-6
    -7-8-9-10-14(21)15-16(22)
    13(20(4)17(15)23)11-19(26
    ,12(2)3)18(24)25/h7-10,12
    -13,15,26H,5-6,11H2,1-4H3
    ,(H,24,25)/b8-7+,10-9+/t1
    3-,15+,19-/m0/s1;
    QTGRXFMVJJTPSQ-IGSUIHLESA-N    		 CCC/C=C/C=C/C(=O)[C@@H]1C(=O)[C@@H](N(C1
    =O)C)C[C@](C(C)C)(C(=O)O)O; CCCC=CC=CC(=
    O)C1C(=O)C(N(C1=O)C)CC(C(C)C)(C(=O)O)O;
    CCCC=CC=CC(=O)[CH]1C(=O)[CH](C[C](O)(C(C
    )C)C(O)=O)N(C)C1=O; CCC/C=C/C=C/C(=O)[C@
    @H]1C(=O)[C@H](C[C@](O)(C(C)C)C(O)=O)N(C
    )C1=O    		 (2S)-3-methyl-2-[[(2S,4R)-1-methyl-4-[(2E,4E)-octa-2,4-dienoyl]-3,5-bis(oxidanylidene)pyrrolidin-2-yl]methyl]-2-oxidanyl-butanoic acid
    24384
    J3M    		 1 C30 H29 N O4 InChI=1S/C30H29NO4/c1-30(
    2,3)35-28(29(32)33)25-22-
    13-7-8-14-23(22)26(19-10-
    5-4-6-11-19)31-27(25)21-1
    5-16-24-20(18-21)12-9-17-
    34-24/h4-8,10-11,13-16,18
    ,28H,9,12,17H2,1-3H3,(H,3
    2,33)/t28-/m0/s1;
    GRBTZWPTEUUFTN-NDEPHWFRSA-N    		 CC(C)(C)OC(c1c2ccccc2c(nc1c3ccc4c(c3)CCC
    O4)c5ccccc5)C(=O)O; CC(C)(C)O[C@@H](c1c2
    ccccc2c(nc1c3ccc4c(c3)CCCO4)c5ccccc5)C(=
    O)O; CC(C)(C)O[CH](C(O)=O)c1c2ccccc2c(nc
    1c3ccc4OCCCc4c3)c5ccccc5; CC(C)(C)O[C@H]
    (C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5
    ccccc5; c2(c(nc(c1ccccc1)c3ccccc23)c4ccc
    5c(c4)CCCO5)C(OC(C)(C)C)C(O)=O    		 (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid
    24385
    J3N    		 1 C20 H22 N8 O InChI=1S/C20H22N8O/c1-2-1
    5(29)27-7-3-4-14(10-27)28
    -20-16(18(21)24-11-25-20)
    17(26-28)13-8-12-5-6-22-1
    9(12)23-9-13/h5-6,8-9,11,
    14H,2-4,7,10H2,1H3,(H,22,
    23)(H2,21,24,25)/t14-/m1/
    s1;
    BSJLZNJGXVKCML-CQSZACIVSA-N    		 CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cc5cc[
    nH]c5nc4)c(ncn3)N; CCC(=O)N1CCC[CH](C1)n
    2nc(c3cnc4[nH]ccc4c3)c5c(N)ncnc25; CCC(=
    O)N1CCC[C@H](C1)n2nc(c3cnc4[nH]ccc4c3)c5
    c(N)ncnc25; CCC(=O)N1CCCC(C1)n2c3c(c(n2)
    c4cc5cc[nH]c5nc4)c(ncn3)N    		 1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
    24386
    J3O    		 1 C20 H21 Cl O4 InChI=1S/C20H21ClO4/c1-13
    (2)24-19(23)20(3,4)25-17-
    11-7-15(8-12-17)18(22)14-
    5-9-16(21)10-6-14/h5-13H,
    1-4H3;
    YMTINGFKWWXKFG-UHFFFAOYSA-N    		 CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(
    Cl)cc2; CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=
    O)c2ccc(cc2)Cl    		 propan-2-yl 2-[4-(4-chlorophenyl)carbonylphenoxy]-2-methyl-propanoate
    24387
    J3P    		 1 C34 H33 N3 O4 InChI=1S/C34H33N3O4/c1-34
    (2,3)41-32(33(38)39)29-26
    -13-7-8-14-27(26)30(25-19
    -35-37(21-25)20-22-10-5-4
    -6-11-22)36-31(29)24-15-1
    6-28-23(18-24)12-9-17-40-
    28/h4-8,10-11,13-16,18-19
    ,21,32H,9,12,17,20H2,1-3H
    3,(H,38,39)/t32-/m0/s1;
    OAWCHZSXBRYHKE-YTTGMZPUSA-N    		 CC(C)(C)OC(c1c2ccccc2c(nc1c3ccc4c(c3)CCC
    O4)c5cnn(c5)Cc6ccccc6)C(=O)O; c3(c(nc(c2
    cnn(Cc1ccccc1)c2)c4ccccc34)c5ccc6c(c5)CC
    CO6)C(OC(C)(C)C)C(=O)O; CC(C)(C)O[C@@H](
    c1c2ccccc2c(nc1c3ccc4c(c3)CCCO4)c5cnn(c5
    )Cc6ccccc6)C(=O)O; CC(C)(C)O[CH](C(O)=O)
    c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5cnn(Cc6c
    cccc6)c5; CC(C)(C)O[C@H](C(O)=O)c1c2cccc
    c2c(nc1c3ccc4OCCCc4c3)c5cnn(Cc6ccccc6)c5    		 (2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid
    24388
    J3Q
    CHEMBL4096039    		 1 C21 H20 F3 N3 O4 S InChI=1S/C21H20F3N3O4S/c1
    -10-2-4-12(5-3-10)32-21-2
    0(30)18(19(29)16(9-28)31-
    21)27-8-15(25-26-27)11-6-
    13(22)17(24)14(23)7-11/h2
    -8,16,18-21,28-30H,9H2,1H
    3/t16-,18+,19+,20-,21+/m1
    /s1;
    QNVXTRRKWGDVAN-RQSWOZRGSA-N    		 Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c
    4cc(c(c(c4)F)F)F)O; Cc1ccc(cc1)S[C@H]2[C
    @@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)
    c4cc(c(c(c4)F)F)F)O; Cc1ccc(S[C@@H]2O[C@
    H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4
    cc(F)c(F)c(F)c4)cc1; Cc1ccc(S[CH]2O[CH](
    CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(
    F)c(F)c4)cc1    		 (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
    24389
    J3R    		 1 C10 H10 N4 O5 InChI=1S/C10H10N4O5/c1-13
    (5-4-8(15)16)6-2-3-7(14(1
    7)18)10-9(6)11-19-12-10/h
    2-3H,4-5H2,1H3,(H,15,16);
    SPMMNZGTRNFEDD-UHFFFAOYSA-N    		 CN(CCC(=O)O)c1ccc(c2c1non2)[N+](=O)[O-];
    CN(CCC(O)=O)c1ccc(c2nonc12)[N+]([O-])=O    		 3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid
    24390
    J3S
    ZINC000003869862    		 11 C8 H17 N O S2 InChI=1S/C8H17NOS2/c9-8(1
    0)4-2-1-3-7(12)5-6-11/h7,
    11-12H,1-6H2,(H2,9,10)/t7
    -/m0/s1;
    VLYUGYAKYZETRF-ZETCQYMHSA-N    		 NC(=O)CCCC[CH](S)CCS; NC(=O)CCCC[C@H](S)
    CCS; C(CCC(=O)N)C[C@@H](CCS)S; C(CCC(=O)
    N)CC(CCS)S; C(CCCCC(CCS)S)(N)=O    		 (6S)-6,8-disulfanyloctanamide
    24391
    J3T    		 1 C10 H11 B N2 O4 S InChI=1S/C10H11BN2O4S/c12
    -10(13)18-5-6-1-3-7(4-2-6
    )11-16-8(14)9(15)17-11/h1
    -4,8,14H,5H2,(H3,12,13)/t
    8-/m0/s1;
    OMOMPYVBIXPZLY-QMMMGPOBSA-N    		 [H]/N=C(/N)\SCc1ccc(cc1)B2O[C@@H](C(=O)O
    2)O; NC(=N)SCc1ccc(cc1)B2O[C@H](O)C(=O)O
    2; B1(OC(C(=O)O1)O)c2ccc(cc2)CSC(=N)N; N
    C(=N)SCc1ccc(cc1)B2O[CH](O)C(=O)O2    		 [4-[(4~{S})-4-oxidanyl-5-oxidanylidene-1,3,2-dioxaborolan-2-yl]phenyl]methyl carbamimidothioate
    24392
    J3U    		 4 C16 H20 O4 InChI=1S/C16H20O4/c1-2-3-
    4-5-6-7-8-11-14(17)15(18)
    12-9-10-13-16(19)20/h2,7-
    8,14-15,17-18H,1,9-13H2,(
    H,19,20)/b8-7+/t14-,15+/m
    1/s1;
    JBBDMFIFQBMXHD-PEGRTIRESA-N    		 O[C@@H](CCCCC(O)=O)[C@H](O)C/C=C/C#CC#CC
    =C; C=CC#CC#CC=CCC(C(CCCCC(=O)O)O)O; O[C
    H](CCCCC(O)=O)[CH](O)CC=CC#CC#CC=C; C=CC
    #CC#C/C=C/C[C@H]([C@H](CCCCC(=O)O)O)O    		 (6S,7R,9E)-6,7-bis(oxidanyl)hexadeca-9,15-dien-11,13-diynoic acid
    24393
    J3V
    CHEMBL4290468    		 4 C14 H11 F3 N4 O6 S InChI=1S/C14H11F3N4O6S/c1
    5-14(16,17)7-1-3-8(4-2-7)
    19-13(23)20-10-5-9(28(18,
    26)27)6-11(12(10)22)21(24
    )25/h1-6,22H,(H2,18,26,27
    )(H2,19,20,23);
    QAQNAMKVJZAGRL-UHFFFAOYSA-N    		 c1cc(C(F)(F)F)ccc1NC(Nc2c(c(cc(c2)S(=O)(
    =O)N)N(=O)=O)O)=O; c1cc(ccc1C(F)(F)F)NC(
    =O)Nc2cc(cc(c2O)N(=O)=O)S(=O)(=O)N; N[S]
    (=O)(=O)c1cc(NC(=O)Nc2ccc(cc2)C(F)(F)F)c
    (O)c(c1)[N](=O)=O    		 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide
    24394
    J3W    		 2 C40 H53 N5 O6 S InChI=1S/C40H53N5O6S/c1-2
    7(2)33-35(46)41-22-8-7-11
    -28-13-15-29(16-14-28)25-
    40(50,37(48)42-33)21-10-2
    3-45(44-36(47)34(39(3,4)5
    )43-38(49)51-6)26-30-17-1
    9-31(20-18-30)32-12-9-24-
    52-32/h7-9,12-20,24,27,33
    -34,50H,10-11,21-23,25-26
    H2,1-6H3,(H,41,46)(H,42,4
    8)(H,43,49)(H,44,47)/b8-7
    -/t33-,34+,40+/m0/s1;
    NERZJFGHXSDKOR-SDGWMEQNSA-N    		 CC(C)C1C(=O)NCC=CCc2ccc(cc2)CC(C(=O)N1)(
    CCCN(Cc3ccc(cc3)c4cccs4)NC(=O)C(C(C)(C)C
    )NC(=O)OC)O; COC(=O)N[C@H](C(=O)NN(CCC[C
    @@]1(O)Cc2ccc(C\C=C/CNC(=O)[C@@H](NC1=O)
    C(C)C)cc2)Cc3ccc(cc3)c4sccc4)C(C)(C)C; C
    C(C)[C@H]1C(=O)NC/C=C\Cc2ccc(cc2)C[C@@](
    C(=O)N1)(CCCN(Cc3ccc(cc3)c4cccs4)NC(=O)[
    C@H](C(C)(C)C)NC(=O)OC)O; COC(=O)N[CH](C
    (=O)NN(CCC[C]1(O)Cc2ccc(CC=CCNC(=O)[CH](
    NC1=O)C(C)C)cc2)Cc3ccc(cc3)c4sccc4)C(C)(
    C)C    		 methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[3-[(3~{R},6~{S},10~{Z})-3-oxidanyl-4,7-bis(oxidanylidene)-6-propan-2-yl-5,8-diazabicyclo[11.2.2]heptadeca-1(16),10,13(17),14-tetraen-3-yl]propyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate
    24395
    J3X
    CHEMBL5072533    		 1 C14 H16 Br Cl N2 O3 S InChI=1S/C14H16BrClN2O3S/
    c15-11-2-1-10(21-11)8-18-
    13(20)9-22-14(18)3-5-17(6
    -4-14)12(19)7-16/h1-2H,3-
    9H2;
    BECZFXLAINPVEW-UHFFFAOYSA-N    		 ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(Br)cc3
    ; c1cc(oc1CN2C(=O)CSC23CCN(CC3)C(=O)CCl)
    Br    		 4-((5-bromofuran-2-yl)methyl)-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
    24396
    J3Y
    CHEMBL4437605    		 1 C23 H24 F N7 O2 InChI=1S/C23H24FN7O2/c1-1
    4-11-21(29-28-14)31-13-18
    (23(32)30-7-9-33-10-8-30)
    17-4-6-20(27-22(17)31)26-
    15(2)19-5-3-16(24)12-25-1
    9/h3-6,11-13,15H,7-10H2,1
    -2H3,(H,26,27)(H,28,29)/t
    15-/m0/s1;
    UYIANZRYPSGDFM-HNNXBMFYSA-N    		 C[C@H](Nc1ccc2c(cn(c3cc(C)[nH]n3)c2n1)C(
    =O)N4CCOCC4)c5ccc(F)cn5; C[CH](Nc1ccc2c(
    cn(c3cc(C)[nH]n3)c2n1)C(=O)N4CCOCC4)c5cc
    c(F)cn5; Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)NC
    (C)c4ccc(cn4)F)C(=O)N5CCOCC5; c1(nc3c(cc
    1)c(cn3c2cc(C)nn2)C(N4CCOCC4)=O)NC(C)c5n
    cc(cc5)F; Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)N
    [C@@H](C)c4ccc(cn4)F)C(=O)N5CCOCC5    		 [6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone
    24397
    J3Z
    CHEMBL1405
    DB00655
    ZINC000013509425    		 9 C18 H22 O2 InChI=1S/C18H22O2/c1-18-9
    -8-14-13-5-3-12(19)10-11(
    13)2-4-15(14)16(18)6-7-17
    (18)20/h3,5,10,14-16,19H,
    2,4,6-9H2,1H3/t14-,15-,16
    +,18+/m1/s1;
    DNXHEGUUPJUMQT-CBZIJGRNSA-N    		 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1
    CCC2=O)O; C[C@]12CC[C@H]3[C@@H](CCc4cc(O
    )ccc34)[C@@H]1CCC2=O; C[C]12CC[CH]3[CH](
    CCc4cc(O)ccc34)[CH]1CCC2=O; CC12CCC3c4cc
    c(cc4CCC3C1CCC2=O)O    		 (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one;
    Estrone
    24398
    J40    		 11 C39 H68 O16 P2 InChI=1S/C39H68O16P2/c1-3
    -5-7-9-11-13-15-16-18-20-
    22-24-26-28-33(41)53-31(2
    9-51-32(40)27-25-23-21-19
    -17-14-12-10-8-6-4-2)30-5
    2-57(49,50)55-39-36(44)34
    (42)38(35(43)37(39)45)54-
    56(46,47)48/h3,5,9,11,15-
    16,20,22,31,34-39,42-45H,
    4,6-8,10,12-14,17-19,21,2
    3-30H2,1-2H3,(H,49,50)(H2
    ,46,47,48)/b5-3?,11-9?,16
    -15+,22-20+/t31-,34-,35+,
    36-,37-,38+,39+/m1/s1;
    KFDYJTVTHSTWNE-UDQXHECVSA-N    		 CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[
    C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=
    O)[C@H](O)[C@H]1O)OC(=O)CCC/C=C/C/C=C/C\
    C=C/C\C=C/C; CCCCCCCCCCCCCC(=O)OCC(COP(=
    O)(O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O)OC(
    =O)CCCC=CCC=CCC=CCC=CC; CCCCCCCCCCCCCC(=
    O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C
    @H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCC/C
    =C/C/C=C/CC=CCC=CC; CCCCCCCCCCCCCC(=O)OC
    [CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH
    ](O[P](O)(O)=O)[CH](O)[CH]1O)OC(=O)CCCC=
    CCC=CCC=CCC=CC    		 [(2R)-1-[oxidanyl-[(2R,3R,5S,6R)-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-3-tetradecanoyloxy-propan-2-yl] (5E,8E)-hexadeca-5,8,11,14-tetraenoate
    24399
    J41
    CHEMBL4859703
    ZINC000002497535    		 1 C19 H15 N3 O InChI=1S/C19H15N3O/c1-13-
    12-16(23)22-19(20-13)17(1
    4-8-4-2-5-9-14)18(21-22)1
    5-10-6-3-7-11-15/h2-12,20
    H,1H3;
    BMPPFRFXVLJIEW-UHFFFAOYSA-N    		 CC1=CC(=O)n2c(c(c(n2)c3ccccc3)c4ccccc4)N
    1; c4cccc(c3c1n(C(C=C(N1)C)=O)nc3c2ccccc
    2)c4; CC1=CC(=O)n2nc(c3ccccc3)c(c4ccccc4
    )c2N1    		 5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
    24400
    J42
    CHEMBL3309681    		 1 C58 H97 Br N8 O24 S InChI=1S/C58H97BrN8O24S/c
    59-43-8-9-44(63-56(76)62-
    13-4-3-5-45(54(72)73)64-5
    7(77)65-46(55(74)75)10-11
    -52(70)71)48(41-43)91-18-
    15-61-51(69)12-16-79-19-2
    1-81-23-25-83-27-29-85-31
    -33-87-35-37-89-39-40-90-
    38-36-88-34-32-86-30-28-8
    4-26-24-82-22-20-80-17-14
    -60-50(68)7-2-1-6-49-53-4
    7(42-92-49)66-58(78)67-53
    /h8-9,41,45-47,49,53H,1-7
    ,10-40,42H2,(H,60,68)(H,6
    1,69)(H,70,71)(H,72,73)(H
    ,74,75)(H2,62,63,76)(H2,6
    4,65,77)(H2,66,67,78)/t45
    -,46-,47-,49-,53-/m0/s1;
    GEHJWUZNJRAVQB-HJXABITDSA-N    		 c1cc(c(cc1Br)OCCNC(=O)CCOCCOCCOCCOCCOCCO
    CCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC2C3C(CS2)
    NC(=O)N3)NC(=O)NCCCCC(C(=O)O)NC(=O)NC(CC
    C(=O)O)C(=O)O; c1cc(c(cc1Br)OCCNC(=O)CCO
    CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O
    )CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)NC(
    =O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(
    =O)O)C(=O)O; OC(=O)CC[CH](NC(=O)N[CH](CC
    CCNC(=O)Nc1ccc(Br)cc1OCCNC(=O)CCOCCOCCOC
    COCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C
    H]2SC[CH]3NC(=O)N[CH]23)C(O)=O)C(O)=O; O
    C(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1
    ccc(Br)cc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCO
    CCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@
    H]3NC(=O)N[C@H]23)C(O)=O)C(O)=O; O=C(O)C
    (NC(=O)NC(C(=O)O)CCCCNC(=O)Nc3ccc(Br)cc3
    OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC
    COCCOCCNC(=O)CCCCC1SCC2NC(=O)NC12)CCC(=O
    )O
    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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