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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.
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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    16401 A1IAP 1 C21 H25 N S InChI=1S/C21H25NS/c1-3-15
    -23-21(16-17-11-13-22(2)1
    4-12-17)20-10-6-8-18-7-4-
    5-9-19(18)20/h4-14,17,21H
    ,3,15-16H2,1-2H3/t21-/m0/
    s1;
    BKPMCVBRTHNXHQ-NRFANRHFSA-N    		 CCCS[CH](CC1C=CN(C)C=C1)c2cccc3ccccc23;
    CCCS[C@@H](CC1C=CN(C=C1)C)c2cccc3c2cccc3
    ; CCCS[C@@H](CC1C=CN(C)C=C1)c2cccc3ccccc
    23; CCCSC(CC1C=CN(C=C1)C)c2cccc3c2cccc3    		 1-methyl-4-[(2S)-2-naphthalen-1-yl-2-propylsulfanyl-ethyl]-4H-pyridine;
    CHITOTRIOSE
    16402 A1IAQ
    CHEMBL4460108    		 1 C6 H11 N3 O InChI=1S/C6H11N3O/c1-5-8-
    4-6(7)9(5)2-3-10/h4,10H,2
    -3,7H2,1H3;
    QIXFXNMDRJRTIJ-UHFFFAOYSA-N    		 Cc1ncc(N)n1CCO; Cc1ncc(n1CCO)N 2-(5-azanyl-2-methyl-imidazol-1-yl)ethanol
    16403 A1IAR 1 C8 H11 N3 O InChI=1S/C8H11N3O/c1-3-4-
    12-6-8-10-5-7(9)11(8)2/h1
    ,5H,4,6,9H2,2H3;
    JGQPVNNBPSNUGF-UHFFFAOYSA-N    		 Cn1c(N)cnc1COCC#C; Cn1c(cnc1COCC#C)N 3-methyl-2-(prop-2-ynoxymethyl)imidazol-4-amine
    16404 A1IAS 1 C19 H20 N4 O2 InChI=1S/C19H20N4O2/c24-1
    9-9-8-14(23-18(19)13-22-2
    5)5-3-4-11-20-17-10-12-21
    -16-7-2-1-6-15(16)17/h1-2
    ,6-10,12-13,24-25H,3-5,11
    H2,(H,20,21);
    QBVIYHCPRAHKBD-UHFFFAOYSA-N    		 c1ccc2c(c1)c(ccn2)NCCCCc3ccc(c(n3)/C=N\O
    )O; c1ccc2c(c1)c(ccn2)NCCCCc3ccc(c(n3)C=
    NO)O; O\N=C/c1nc(CCCCNc2ccnc3ccccc23)ccc
    1O; ON=Cc1nc(CCCCNc2ccnc3ccccc23)ccc1O    		 2-[(~{Z})-hydroxyiminomethyl]-6-[4-(quinolin-4-ylamino)butyl]pyridin-3-ol
    16405 A1IAT 3 C27 H29 N7 O5 S2 InChI=1S/C27H29N7O5S2/c28
    -15-16-4-1-5-17(12-16)19-
    13-18-6-2-9-31-23(18)22(1
    4-19)41(38,39)34-20-8-11-
    40-24(20)25(35)33-21(26(3
    6)37)7-3-10-32-27(29)30/h
    1-2,4-6,8-9,11-14,21,34H,
    3,7,10,15,28H2,(H,33,35)(
    H,36,37)(H4,29,30,32)/t21
    -/m0/s1;
    FXBLSUJMVWPWDW-NRFANRHFSA-N    		 NCc1cccc(c1)c2cc3cccnc3c(c2)[S](=O)(=O)N
    c4ccsc4C(=O)N[CH](CCCNC(N)=N)C(O)=O; c1c
    c(cc(c1)c2cc3cccnc3c(c2)S(=O)(=O)Nc4ccsc
    4C(=O)NC(CCCNC(=N)N)C(=O)O)CN; [H]/N=C(/
    N)\NCCC[C@@H](C(=O)O)NC(=O)c1c(ccs1)NS(=
    O)(=O)c2cc(cc3c2nccc3)c4cccc(c4)CN; NCc1
    cccc(c1)c2cc3cccnc3c(c2)[S](=O)(=O)Nc4cc
    sc4C(=O)N[C@@H](CCCNC(N)=N)C(O)=O    		 (2~{S})-2-[[3-[[6-[3-(aminomethyl)phenyl]quinolin-8-yl]sulfonylamino]thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid
    16406 A1IAU 1 C13 H11 N O4 InChI=1S/C13H11NO4/c14-12
    -10(13(17)18)5-8(6-11(12)
    16)7-2-1-3-9(15)4-7/h1-6,
    15-16H,14H2,(H,17,18);
    FLFZIGXNPJELGO-UHFFFAOYSA-N    		 c1cc(cc(c1)O)c2cc(c(c(c2)O)N)C(=O)O; Nc1
    c(O)cc(cc1C(O)=O)c2cccc(O)c2    		 2-azanyl-5-(3-hydroxyphenyl)-3-oxidanyl-benzoic acid;
    2-amino-3-hydroxy-5-(3-hydroxyphenyl)benzoic acid
    16407 A1IAV 1 C13 H10 F N O2 InChI=1S/C13H10FNO2/c14-1
    0-4-1-8(2-5-10)9-3-6-12(1
    5)11(7-9)13(16)17/h1-7H,1
    5H2,(H,16,17);
    LABCZPMWKVNMCE-UHFFFAOYSA-N    		 c1cc(ccc1c2ccc(c(c2)C(=O)O)N)F; Nc1ccc(c
    c1C(O)=O)c2ccc(F)cc2    		 2-azanyl-5-(4-fluorophenyl)benzoic acid;
    2-amino-5-(4-fluorophenyl)benzoic acid
    16408 A1IAW 1 C9 H11 N O3 InChI=1S/C9H11NO3/c1-2-13
    -7-5-3-4-6(8(7)10)9(11)12
    /h3-5H,2,10H2,1H3,(H,11,1
    2);
    XAMRRIIZJBMPND-UHFFFAOYSA-N    		 CCOc1cccc(C(O)=O)c1N; CCOc1cccc(c1N)C(=O
    )O    		 2-azanyl-3-ethoxy-benzoic acid;
    2-amino-3-ethoxybenzoic acid
    16409 A1IAX 1 C7 H6 N2 O4 InChI=1S/C7H6N2O4/c8-6-4(
    7(10)11)2-1-3-5(6)9(12)13
    /h1-3H,8H2,(H,10,11);
    JJPIVRWTAGQTPQ-UHFFFAOYSA-N    		 c1cc(c(c(c1)[N+](=O)[O-])N)C(=O)O; Nc1c(
    cccc1[N+]([O-])=O)C(O)=O    		 2-azanyl-3-nitro-benzoic acid;
    2-amino-3-nitrobenzoic acid
    16410 A1IAY 1 C13 H11 N O3 InChI=1S/C13H11NO3/c14-12
    -5-4-9(7-11(12)13(16)17)8
    -2-1-3-10(15)6-8/h1-7,15H
    ,14H2,(H,16,17);
    ZVZKDICKHCXFFL-UHFFFAOYSA-N    		 Nc1ccc(cc1C(O)=O)c2cccc(O)c2; c1cc(cc(c1
    )O)c2ccc(c(c2)C(=O)O)N    		 2-azanyl-5-(3-hydroxyphenyl)benzoic acid;
    2-amino-5-(3-hydroxyphenyl)benzoic acid
    16411 A1IAZ
    CHEMBL226838    		 1 C20 H21 N3 O2 InChI=1S/C20H21N3O2/c1-12
    -6-5-7-14(21-12)18-17(22-
    19(23-18)20(2,3)4)13-8-9-
    15-16(10-13)25-11-24-15/h
    5-10H,11H2,1-4H3,(H,22,23
    );
    WGZOTBUYUFBEPZ-UHFFFAOYSA-N    		 Cc1cccc(n1)c2c([nH]c(n2)C(C)(C)C)c3ccc4c
    (c3)OCO4; Cc1cccc(n1)c2nc([nH]c2c3ccc4OC
    Oc4c3)C(C)(C)C    		 2-[5-(1,3-benzodioxol-5-yl)-2-~{tert}-butyl-1~{H}-imidazol-4-yl]-6-methyl-pyridine
    16412 A1IB0 1 C10 H13 Cl O3 InChI=1S/C10H13ClO3/c1-2-
    14-8(13)10-4-9(5-10,6-10)
    7(12)3-11/h2-6H2,1H3/t9-,
    10+;
    UNWFKVXFPGQEJB-AOOOYVTPSA-N    		 CCOC(=O)C12CC(C1)(C2)C(=O)CCl ethyl 3-ethanoylbicyclo[1.1.1]pentane-1-carboxylate
    16413 A1IB1
    CHEMBL144129    		 2 C12 H17 N InChI=1S/C12H17N/c1-2-4-1
    1(5-3-1)10-12-6-8-13-9-7-
    12/h1-5,12-13H,6-10H2;
    ABGXADJDTPFFSZ-UHFFFAOYSA-N    		 c1ccc(cc1)CC2CCNCC2; C1CC(CCN1)Cc2ccccc2 4-(phenylmethyl)piperidine
    16414 A1IB2 1 C19 H24 F N3 InChI=1S/C19H24FN3/c1-22-
    9-11-23(12-10-22)15-16-5-
    7-19(8-6-16)21-14-17-3-2-
    4-18(20)13-17/h2-8,13,21H
    ,9-12,14-15H2,1H3;
    JPTKUCQNUDNVOG-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2ccc(NCc3cccc(F)c3)cc2; CN1
    CCN(CC1)Cc2ccc(cc2)NCc3cccc(c3)F    		 ~{N}-[(3-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
    16415 A1IB3 1 C20 H23 F3 N4 O6 InChI=1S/C20H23F3N4O6/c21
    -11-5-9(6-12(22)15(11)23)
    13-7-27(25-24-13)16-17(30
    )14(8-29)33-19(18(16)31)2
    0(32)26(3-4-28)10-1-2-10/
    h5-7,10,14,16-19,28-31H,1
    -4,8H2/t14-,16+,17+,18-,1
    9-/m1/s1;
    XFYVGVWUFSLCMZ-QFACEVIFSA-N    		 OCCN(C1CC1)C(=O)[C@@H]2O[C@H](CO)[C@H](O
    )[C@@H]([C@H]2O)n3cc(nn3)c4cc(F)c(F)c(F)
    c4; c1c(cc(c(c1F)F)F)c2cn(nn2)C3C(C(OC(C
    3O)C(=O)N(CCO)C4CC4)CO)O; c1c(cc(c(c1F)F
    )F)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@
    @H]3O)C(=O)N(CCO)C4CC4)CO)O; OCCN(C1CC1)
    C(=O)[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3
    cc(nn3)c4cc(F)c(F)c(F)c4    		 (2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-cyclopropyl-~{N}-(2-hydroxyethyl)-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide
    16416 A1IB4 1 C22 H19 Cl2 F3 N4 O5 InChI=1S/C22H19Cl2F3N4O5/
    c1-30(12-5-10(23)4-11(24)
    6-12)22(35)21-20(34)18(19
    (33)16(8-32)36-21)31-7-15
    (28-29-31)9-2-13(25)17(27
    )14(26)3-9/h2-7,16,18-21,
    32-34H,8H2,1H3/t16-,18+,1
    9+,20-,21-/m1/s1;
    SEOMSSBVKBAYLW-OBJCFNGXSA-N    		 CN(C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](
    [C@H]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3)c4cc(
    Cl)cc(Cl)c4; CN(C(=O)[CH]1O[CH](CO)[CH](
    O)[CH]([CH]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3
    )c4cc(Cl)cc(Cl)c4; CN(c1cc(cc(c1)Cl)Cl)C
    (=O)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO
    )O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O; CN(c1cc
    (cc(c1)Cl)Cl)C(=O)C2C(C(C(C(O2)CO)O)n3cc
    (nn3)c4cc(c(c(c4)F)F)F)O    		 (2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-~{N}-methyl-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide
    16417 A1IB5
    CHEMBL5556345    		 1 C16 H20 Cl N3 O2 InChI=1S/C16H20ClN3O2/c1-
    11-7-13(9-19(2)16(11)21)1
    5-18-14(17)10-20(15)8-12-
    3-5-22-6-4-12/h7,9-10,12H
    ,3-6,8H2,1-2H3;
    UEHOXEWBUJAXSW-UHFFFAOYSA-N    		 CC1=CC(=CN(C1=O)C)c2nc(cn2CC3CCOCC3)Cl;
    CN1C=C(C=C(C)C1=O)c2nc(Cl)cn2CC3CCOCC3    		 5-[4-chloranyl-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-pyridin-2-one
    16418 A1IB6 1 C28 H27 N7 O6 S InChI=1S/C28H27N7O6S/c1-3
    -34(42(38,39)20-8-9-21(40
    -2)19(11-20)12-29)15-22-2
    4(36)25(37)28(41-22)35-14
    -18(7-6-17-5-4-10-31-13-1
    7)23-26(30)32-16-33-27(23
    )35/h4-5,8-11,13-14,16,22
    ,24-25,28,36-37H,3,15H2,1
    -2H3,(H2,30,32,33);
    CNRYAFNRBRLDCL-UHFFFAOYSA-N    		 CCN(C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cc(c
    3c2ncnc3N)C#Cc4cccnc4)O)O)S(=O)(=O)c5ccc
    (c(c5)C#N)OC; CCN(C[CH]1O[CH]([CH](O)[CH
    ]1O)n2cc(C#Cc3cccnc3)c4c(N)ncnc24)[S](=O
    )(=O)c5ccc(OC)c(c5)C#N; CCN(C[C@H]1O[C@H
    ]([C@H](O)[C@@H]1O)n2cc(C#Cc3cccnc3)c4c(
    N)ncnc24)[S](=O)(=O)c5ccc(OC)c(c5)C#N; C
    CN(CC1C(C(C(O1)n2cc(c3c2ncnc3N)C#Cc4cccn
    c4)O)O)S(=O)(=O)c5ccc(c(c5)C#N)OC    		 ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[4-azanyl-5-(2-pyridin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-cyano-~{N}-ethyl-4-methoxy-benzenesulfonamide
    16419 A1IB7 1 C9 H12 B O5 InChI=1S/C9H12BO5/c11-8(5
    -9(12)13)6-3-1-2-4-7(6)10
    (14)15/h1-4,8,10-11,14-15
    H,5H2,(H,12,13)/t8-/m0/s1;
    SFCLHBAJFJGXHL-QMMMGPOBSA-N    		 [BH](c1ccccc1C(CC(=O)O)O)(O)O; O[BH](O)c
    1ccccc1[C@@H](O)CC(O)=O; [BH](c1ccccc1[C
    @H](CC(=O)O)O)(O)O; O[BH](O)c1ccccc1[CH]
    (O)CC(O)=O    		 [2-[(1~{S})-1,3-bis(oxidanyl)-3-oxidanylidene-propyl]phenyl]-bis(oxidanyl)-$l^{4}-borane
    16420 A1IB8
    CHEMBL5095186    		 2 C27 H25 F3 N8 O InChI=1S/C27H25F3N8O/c1-1
    5(2)37-13-20(27(28,29)30)
    35-24(37)18-6-4-16(5-7-18
    )12-38-25-19(11-34-38)10-
    31-23(36-25)21-22(17-8-9-
    17)32-14-33-26(21)39-3/h4
    -7,10-11,13-15,17H,8-9,12
    H2,1-3H3;
    KCBWAFJCKVKYHO-UHFFFAOYSA-N    		 COc1ncnc(C2CC2)c1c3ncc4cnn(Cc5ccc(cc5)c6
    nc(cn6C(C)C)C(F)(F)F)c4n3; CC(C)n1cc(nc1
    c2ccc(cc2)Cn3c4c(cnc(n4)c5c(ncnc5OC)C6CC
    6)cn3)C(F)(F)F    		 6-(4-cyclopropyl-6-methoxy-pyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
    16421 A1IB9 2 C9 H9 N O3 InChI=1S/C9H9NO3/c11-7-1-
    2-8-3-5-9(6-4-8)10(12)13/
    h1-6,11H,7H2/b2-1+;
    LGXXEDSIJZHDBN-OWOJBTEDSA-N    		 OCC=Cc1ccc(cc1)[N](=O)=O; c1cc(ccc1C=CCO
    )N(=O)=O; c1cc(ccc1/C=C/CO)N(=O)=O; OC/C
    =C/c1ccc(cc1)[N](=O)=O    		 4-nitro-cinnamaldehyde;
    (~{E})-3-(4-nitrophenyl)prop-2-en-1-ol
    16422 A1IBA 2 C17 H15 N3 O InChI=1S/C17H15N3O/c1-2-1
    6(21)20-13-9-7-12(8-10-13
    )17-14-5-3-4-6-15(14)18-1
    1-19-17/h3-11H,2H2,1H3,(H
    ,20,21);
    MUOSBHKCWDCAKK-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(cc1)c2c3ccccc3ncn2; CCC(=O
    )Nc1ccc(cc1)c2ncnc3ccccc23    		 N-(4-quinazolin-4-ylphenyl)propanamide
    16423 A1IBC
    CHEMBL5561451    		 1 C10 H13 N O2 S InChI=1S/C10H13NO2S/c12-1
    4(13,11-8-9-6-7-9)10-4-2-
    1-3-5-10/h1-5,9,11H,6-8H2;
    ZEEQKMBWAJJCNO-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)NCC2CC2; O=[S](=O)(NC
    C1CC1)c2ccccc2    		 ~{N}-(cyclopropylmethyl)benzenesulfonamide
    16424 A1IBD 1 C10 H16 N2 O2 S InChI=1S/C10H16N2O2S/c1-8
    -3-5-10(6-4-8)15(13,14)12
    -7-9(2)11/h3-6,9,12H,7,11
    H2,1-2H3/t9-/m0/s1;
    IDMMCFWFSJXQMU-VIFPVBQESA-N    		 C[CH](N)CN[S](=O)(=O)c1ccc(C)cc1; C[C@H]
    (N)CN[S](=O)(=O)c1ccc(C)cc1; Cc1ccc(cc1)
    S(=O)(=O)NC[C@H](C)N; Cc1ccc(cc1)S(=O)(=
    O)NCC(C)N    		 ~{N}-[(2~{S})-2-azanylpropyl]-4-methyl-benzenesulfonamide
    16425 A1IBE 2 C9 H13 F N2 O3 S InChI=1S/C9H13FN2O3S/c10-
    8-3-1-2-4-9(8)16(14,15)12
    -6-7(13)5-11/h1-4,7,12-13
    H,5-6,11H2/t7-/m0/s1;
    XRJZVFBXOJFVLU-ZETCQYMHSA-N    		 c1ccc(c(c1)F)S(=O)(=O)NCC(CN)O; c1ccc(c(
    c1)F)S(=O)(=O)NC[C@H](CN)O; NC[C@H](O)CN
    [S](=O)(=O)c1ccccc1F; NC[CH](O)CN[S](=O)
    (=O)c1ccccc1F    		 ~{N}-[(2~{S})-3-azanyl-2-oxidanyl-propyl]-2-fluoranyl-benzenesulfonamide
    16426 A1IBG 1 C9 H13 F N2 O3 S InChI=1S/C9H13FN2O3S/c10-
    8-3-1-2-4-9(8)16(14,15)12
    -6-7(13)5-11/h1-4,7,12-13
    H,5-6,11H2/t7-/m1/s1;
    XRJZVFBXOJFVLU-SSDOTTSWSA-N    		 c1ccc(c(c1)F)S(=O)(=O)NC[C@@H](CN)O; c1c
    cc(c(c1)F)S(=O)(=O)NCC(CN)O; NC[CH](O)CN
    [S](=O)(=O)c1ccccc1F; NC[C@@H](O)CN[S](=
    O)(=O)c1ccccc1F    		 ~{N}-[(2~{R})-3-azanyl-2-oxidanyl-propyl]-2-fluoranyl-benzenesulfonamide
    16427 A1IBI
    CHEMBL146855    		 1 C11 H17 N O InChI=1S/C11H17NO/c1-8-5-
    4-6-9(2)11(8)13-7-10(3)12
    /h4-6,10H,7,12H2,1-3H3/t1
    0-/m0/s1;
    VLPIATFUUWWMKC-JTQLQIEISA-N    		 Cc1cccc(c1OC[C@H](C)N)C; C[CH](N)COc1c(C
    )cccc1C; Cc1cccc(c1OCC(C)N)C; C[C@H](N)C
    Oc1c(C)cccc1C    		 (2~{S})-1-(2,6-dimethylphenoxy)propan-2-amine
    16428 A1IBJ 2 C11 H10 Cl N7 O InChI=1S/C11H10ClN7O/c1-2
    0-10-7(12)2-5(3-14-10)16-
    8-6-4-15-19-9(6)18-11(13)
    17-8/h2-4H,1H3,(H4,13,15,
    16,17,18,19);
    LSTTVYOLIIXOOG-UHFFFAOYSA-N    		 COc1c(cc(cn1)Nc2c3cn[nH]c3nc(n2)N)Cl; CO
    c1ncc(Nc2nc(N)nc3[nH]ncc23)cc1Cl    		 ~{N}4-(5-chloranyl-6-methoxy-pyridin-3-yl)-1~{H}-pyrazolo[3,4-d]pyrimidine-4,6-diamine
    16429 A1IBK 1 C6 H7 N5 S InChI=1S/C6H7N5S/c1-2-8-3
    -4(9-2)10-6(7)11-5(3)12/h
    1H3,(H4,7,8,9,10,11,12);
    VFPBXHBKDUKYRE-UHFFFAOYSA-N    		 Cc1[nH]c2C(=S)N=C(N)Nc2n1; Cc1[nH]c2c(n1
    )NC(=NC2=S)N    		 2-azanyl-8-methyl-3,7-dihydropurine-6-thione
    16430 A1IBL 3 C8 H11 N5 S InChI=1S/C8H11N5S/c1-2-3-
    4-10-5-6(11-4)12-8(9)13-7
    (5)14/h2-3H2,1H3,(H4,9,10
    ,11,12,13,14);
    KOEKGQWQJZRMPH-UHFFFAOYSA-N    		 CCCc1[nH]c2c(n1)NC(=NC2=S)N; CCCc1[nH]c2
    C(=S)N=C(N)Nc2n1    		 2-azanyl-8-propyl-3,7-dihydropurine-6-thione
    16431 A1IBM 1 C34 H56 O4 InChI=1S/C34H56O4/c1-22-2
    4(19-26(35)21-31(22)36)12
    -11-23-9-7-17-34(6)29(23)
    13-14-30(34)27(10-8-16-32
    (2,3)37)28-20-25(28)15-18
    -33(4,5)38/h11-12,25-31,3
    5-38H,1,7-10,13-21H2,2-6H
    3/b23-11+,24-12-/t25-,26+
    ,27+,28-,29+,30-,31+,34+/
    m1/s1;
    IKZQBCYVSWLJFE-OGUMBUAASA-N    		 C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=
    C)O)O)/[C@@H]1CC[C@@H]2[C@@H](CCCC(C)(C)
    O)[C@@H]4C[C@H]4CCC(C)(C)O; CC(C)(O)CCC[
    CH]([CH]1C[CH]1CCC(C)(C)O)[CH]2CC[CH]3C(
    CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C; CC
    12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C(CCCC
    (C)(C)O)C4CC4CCC(C)(C)O; CC(C)(O)CCC[C@@
    H]([C@@H]1C[C@H]1CCC(C)(C)O)[C@H]2CC[C@H
    ]3\C(CCC[C@]23C)=C\C=C4\C[C@@H](O)C[C@H]
    (O)C4=C    		 (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-5-methyl-1-[(1~{R},2~{R})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
    16432 A1IBN 1 C18 H22 N2 O2 InChI=1S/C18H22N2O2/c1-5-
    13-9-16(10-14(6-2)18(13)2
    2-4)20-19-15-8-7-12(3)17(
    21)11-15/h7-11,21H,5-6H2,
    1-4H3/b20-19-;
    BEBLURJWHJAXSU-VXPUYCOJSA-N    		 CCc1cc(cc(CC)c1OC)N=Nc2ccc(C)c(O)c2; CCc
    1cc(cc(c1OC)CC)/N=N\c2ccc(c(c2)O)C; CCc1
    cc(cc(c1OC)CC)N=Nc2ccc(c(c2)O)C    		 5-[(~{Z})-(3,5-diethyl-4-methoxy-phenyl)diazenyl]-2-methyl-phenol
    16433 A1IBO
    CHEMBL5562071    		 1 C18 H20 F2 N2 O2 S InChI=1S/C18H20F2N2O2S/c1
    -12(2)13-5-4-6-14(7-13)18
    (21)11-22(3)25(23,24)17-9
    -15(19)8-16(20)10-17/h4-1
    0,18H,1,11,21H2,2-3H3/t18
    -/m0/s1;
    UBWQUDPTHTZTJA-SFHVURJKSA-N    		 CC(=C)c1cccc(c1)[C@H](CN(C)S(=O)(=O)c2cc
    (cc(c2)F)F)N; CN(C[CH](N)c1cccc(c1)C(C)=
    C)[S](=O)(=O)c2cc(F)cc(F)c2; CN(C[C@H](N
    )c1cccc(c1)C(C)=C)[S](=O)(=O)c2cc(F)cc(F
    )c2; CC(=C)c1cccc(c1)C(CN(C)S(=O)(=O)c2c
    c(cc(c2)F)F)N    		 ~{N}-[(2~{R})-2-azanyl-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-benzenesulfonamide
    16434 A1IBP
    CHEMBL5565566    		 1 C15 H16 F2 N2 O2 S InChI=1S/C15H16F2N2O2S/c1
    -19(10-15(18)11-5-3-2-4-6
    -11)22(20,21)14-8-12(16)7
    -13(17)9-14/h2-9,15H,10,1
    8H2,1H3/t15-/m0/s1;
    FNCHZOWWNSAAOH-HNNXBMFYSA-N    		 CN(CC(c1ccccc1)N)S(=O)(=O)c2cc(cc(c2)F)F
    ; CN(C[CH](N)c1ccccc1)[S](=O)(=O)c2cc(F)
    cc(F)c2; CN(C[C@H](N)c1ccccc1)[S](=O)(=O
    )c2cc(F)cc(F)c2; CN(C[C@@H](c1ccccc1)N)S
    (=O)(=O)c2cc(cc(c2)F)F    		 ~{N}-[(2~{R})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-benzenesulfonamide
    16435 A1IBQ
    CHEMBL5563549    		 1 C14 H14 F2 N2 O2 S InChI=1S/C14H14F2N2O2S/c1
    5-11-6-12(16)8-13(7-11)21
    (19,20)18-9-14(17)10-4-2-
    1-3-5-10/h1-8,14,18H,9,17
    H2/t14-/m1/s1;
    FPOUFZSSRLIPGZ-CQSZACIVSA-N    		 c1ccc(cc1)C(CNS(=O)(=O)c2cc(cc(c2)F)F)N;
    N[CH](CN[S](=O)(=O)c1cc(F)cc(F)c1)c2ccc
    cc2; N[C@H](CN[S](=O)(=O)c1cc(F)cc(F)c1)
    c2ccccc2; c1ccc(cc1)[C@@H](CNS(=O)(=O)c2
    cc(cc(c2)F)F)N    		 ~{N}-[(2~{S})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)benzenesulfonamide
    16436 A1IBR
    CHEMBL5560175    		 1 C15 H16 F2 N2 O2 S InChI=1S/C15H16F2N2O2S/c1
    -19(10-15(18)11-5-3-2-4-6
    -11)22(20,21)14-8-12(16)7
    -13(17)9-14/h2-9,15H,10,1
    8H2,1H3/t15-/m1/s1;
    FNCHZOWWNSAAOH-OAHLLOKOSA-N    		 CN(C[C@@H](N)c1ccccc1)[S](=O)(=O)c2cc(F)
    cc(F)c2; CN(CC(c1ccccc1)N)S(=O)(=O)c2cc(
    cc(c2)F)F; CN(C[CH](N)c1ccccc1)[S](=O)(=
    O)c2cc(F)cc(F)c2; CN(C[C@H](c1ccccc1)N)S
    (=O)(=O)c2cc(cc(c2)F)F    		 ~{N}-[(2~{S})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-benzenesulfonamide
    16437 A1IBS 1 C19 H24 F N3 InChI=1S/C19H24FN3/c1-22-
    10-12-23(13-11-22)15-16-6
    -8-18(9-7-16)21-14-17-4-2
    -3-5-19(17)20/h2-9,21H,10
    -15H2,1H3;
    GFWGMYAJMIQTFM-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2ccc(cc2)NCc3ccccc3F; CN1CC
    N(CC1)Cc2ccc(NCc3ccccc3F)cc2    		 ~{N}-[(2-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
    16438 A1IBT 1 C7 H6 O2 Se InChI=1S/C7H6O2Se/c8-7(9)
    5-3-1-2-4-6(5)10/h1-4,10H
    ,(H,8,9);
    UYXHJPFMESJIIY-UHFFFAOYSA-N    		 OC(=O)c1ccccc1[SeH]; c1ccc(c(c1)C(=O)O)[
    SeH]    		 2-selanylbenzoic acid;
    2-hydroselenobenzoic acid
    16439 A1IBU 2 C6 H8 O5 InChI=1S/C6H8O5/c7-1-4-6(
    10)5(9)3(8)2-11-4/h2,4,6-
    8,10H,1H2/t4-,6-/m1/s1;
    CLDKGBMTBWSEPC-INEUFUBQSA-N    		 OC[CH]1OC=C(O)C(=O)[CH]1O; C1=C(C(=O)[C@
    @H]([C@H](O1)CO)O)O; C1=C(C(=O)C(C(O1)CO
    )O)O; OC[C@H]1OC=C(O)C(=O)[C@@H]1O    		 2-hydroxy-3-keto-glucal;
    (2~{R},3~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-2,3-dihydropyran-4-one
    16440 A1IBV
    CHEMBL5560615    		 1 C17 H16 Cl N3 O InChI=1S/C17H16ClN3O/c1-1
    2-8-14(10-20(2)17(12)22)1
    6-19-15(18)11-21(16)9-13-
    6-4-3-5-7-13/h3-8,10-11H,
    9H2,1-2H3;
    NCQBXRVQMFGJAV-UHFFFAOYSA-N    		 CN1C=C(C=C(C)C1=O)c2nc(Cl)cn2Cc3ccccc3;
    CC1=CC(=CN(C1=O)C)c2nc(cn2Cc3ccccc3)Cl    		 5-(1-benzyl-4-chloro-1H-imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one
    16441 A1IBW 2 C12 H11 F3 N2 O InChI=1S/C12H11F3N2O/c1-1
    7-10(6-11(16-17)12(13,14)
    15)9-5-3-2-4-8(9)7-18/h2-
    6,18H,7H2,1H3;
    HLMRFDCLSUXVQC-UHFFFAOYSA-N    		 Cn1c(cc(n1)C(F)(F)F)c2ccccc2CO; Cn1nc(cc
    1c2ccccc2CO)C(F)(F)F    		 [2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanol
    16442 A1IBX 1 C8 H7 F3 N2 O S InChI=1S/C8H7F3N2OS/c9-8(
    10,11)4-14-6-2-1-5(3-13-6
    )7(12)15/h1-3H,4H2,(H2,12
    ,15);
    BZHZAGDMGSMJNO-UHFFFAOYSA-N    		 NC(=S)c1ccc(OCC(F)(F)F)nc1; c1cc(ncc1C(=
    S)N)OCC(F)(F)F    		 6-[2,2,2-tris(fluoranyl)ethoxy]pyridine-3-carbothioamide
    16443 A1IBY 2 C13 H11 Cl N2 O InChI=1S/C13H11ClN2O/c14-
    11-5-3-4-10(8-11)13(17)16
    -9-12-6-1-2-7-15-12/h1-8H
    ,9H2,(H,16,17);
    YVYDSKIWKFBNOT-UHFFFAOYSA-N    		 Clc1cccc(c1)C(=O)NCc2ccccn2; c1ccnc(c1)C
    NC(=O)c2cccc(c2)Cl    		 3-chloranyl-~{N}-(pyridin-2-ylmethyl)benzamide
    16444 A1IBZ 1 C22 H32 Cl2 N4 O5 S InChI=1S/C22H32Cl2N4O5S/c
    1-12(34-15-7-8-16(23)17(2
    4)11-15)10-19(31)26-9-5-4
    -6-18(27-14(3)30)22(33)28
    -20(13(2)29)21(25)32/h7-8
    ,11-13,18,20,29H,4-6,9-10
    H2,1-3H3,(H2,25,32)(H,26,
    31)(H,27,30)(H,28,33)/t12
    -,13-,18+,20+/m1/s1;
    PZIOZQBDPHFMJJ-SCZMSBHTSA-N    		 CC(CC(=O)NCCCCC(C(=O)NC(C(C)O)C(=O)N)NC(
    =O)C)Sc1ccc(c(c1)Cl)Cl; C[C@H](CC(=O)NCC
    CC[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N)
    NC(=O)C)Sc1ccc(c(c1)Cl)Cl; C[C@@H](O)[C@
    H](NC(=O)[C@H](CCCCNC(=O)C[C@@H](C)Sc1cc
    c(Cl)c(Cl)c1)NC(C)=O)C(N)=O; C[CH](O)[CH
    ](NC(=O)[CH](CCCCNC(=O)C[CH](C)Sc1ccc(Cl
    )c(Cl)c1)NC(C)=O)C(N)=O    		 (2~{S})-2-acetamido-~{N}-[(2~{S},3~{R})-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]-6-[[(3~{R})-3-(3,4-dichlorophenyl)sulfanylbutanoyl]amino]hexanamide
    16445 A1IC0 0 C13 H19 N5 O4 InChI=1S/C13H19N5O4/c1-17
    (2)11-8-12(15-5-14-11)18(
    6-16-8)13-10(21-3)9(20)7(
    4-19)22-13/h5-7,9-10,13,1
    9-20H,4H2,1-3H3/t7-,9-,10
    -,13-/m1/s1;
    IPRQAJTUSRLECG-QYVSTXNMSA-N    		 CO[CH]1[CH](O)[CH](CO)O[CH]1n2cnc3c(ncnc
    23)N(C)C; CO[C@@H]1[C@H](O)[C@@H](CO)O[C
    @H]1n2cnc3c(ncnc23)N(C)C; CN(C)c1c2c(ncn
    1)n(cn2)C3C(C(C(O3)CO)O)OC; CN(C)c1c2c(n
    cn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C
    O)O)OC    		 (2~{R},3~{R},4~{R},5~{R})-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxy-oxolan-3-ol
    16446 A1IC1 0 C11 H17 N2 O9 P InChI=1S/C11H17N2O9P/c1-1
    2-7(14)3-4-13(11(12)16)10
    -9(20-2)8(15)6(22-10)5-21
    -23(17,18)19/h3-4,6,8-10,
    15H,5H2,1-2H3,(H2,17,18,1
    9)/t6-,8-,9-,10-/m1/s1;
    DXHZPCMDHBXXMJ-PEBGCTIMSA-N    		 CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[
    C@H]1N2C=CC(=O)N(C)C2=O; CN1C(=O)C=CN(C1
    =O)C2C(C(C(O2)COP(=O)(O)O)O)OC; CN1C(=O)
    C=CN(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C
    OP(=O)(O)O)O)OC; CO[CH]1[CH](O)[CH](CO[P
    ](O)(O)=O)O[CH]1N2C=CC(=O)N(C)C2=O    		 [(2~{R},3~{R},4~{R},5~{R})-4-methoxy-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite
    16447 A1IC3 1 C18 H28 N8 O7 InChI=1S/C18H28N8O7/c19-8
    (17(29)30)1-3-25(4-2-9(20
    )18(31)32)5-10-12(27)13(2
    8)16(33-10)26-7-24-11-14(
    21)22-6-23-15(11)26/h6-10
    ,12-13,16,27-28H,1-5,19-2
    0H2,(H,29,30)(H,31,32)(H2
    ,21,22,23)/t8-,9-,10-,12+
    ,13+,16?/m0/s1;
    DTJNOPJPESXLEA-WONPEBRPSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CN(CC[C@@H](C(=O)O)N)CC[C@@H](C(=
    O)O)N)O)O)N; N[C@@H](CCN(CC[C@H](N)C(O)=
    O)C[C@@H]1O[C@@H]([C@H](O)[C@@H]1O)n2cnc
    3c(N)ncnc23)C(O)=O; c1nc(c2c(n1)n(cn2)C3
    C(C(C(O3)CN(CCC(C(=O)O)N)CCC(C(=O)O)N)O)
    O)N; N[CH](CCN(CC[CH](N)C(O)=O)C[CH]1O[C
    H]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O    		 (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{S})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]amino]-2-azanyl-butanoic acid
    16448 A1IC4 2 C24 H34 Cl N9 O10 InChI=1S/C24H34ClN9O10/c2
    5-23-29-7-14(33-23)18(37)
    17(22(41)42)34-20(39)12(4
    -10-6-27-9-30-10)31-19(38
    )13(5-11(35)8-44-24(26)43
    )32-21(40)16-15(36)2-1-3-
    28-16/h6-7,9,11-13,15-18,
    28,35-37H,1-5,8H2,(H2,26,
    43)(H,27,30)(H,29,33)(H,3
    1,38)(H,32,40)(H,34,39)(H
    ,41,42)/t11-,12-,13-,15+,
    16-,17-,18+/m0/s1;
    MPRVLYUMDIXCGD-XYYQMEIKSA-N    		 NC(=O)OC[CH](O)C[CH](NC(=O)[CH]1NCCC[CH]
    1O)C(=O)N[CH](Cc2c[nH]cn2)C(=O)N[CH]([CH
    ](O)c3c[nH]c(Cl)n3)C(O)=O; c1c(nc[nH]1)C
    C(C(=O)NC(C(c2c[nH]c(n2)Cl)O)C(=O)O)NC(=
    O)C(CC(COC(=O)N)O)NC(=O)C3C(CCCN3)O; c1c
    (nc[nH]1)C[C@@H](C(=O)N[C@@H]([C@@H](c2c
    [nH]c(n2)Cl)O)C(=O)O)NC(=O)[C@H](C[C@@H]
    (COC(=O)N)O)NC(=O)[C@@H]3[C@@H](CCCN3)O;
    NC(=O)OC[C@@H](O)C[C@H](NC(=O)[C@H]1NCC
    C[C@H]1O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N
    [C@@H]([C@H](O)c3c[nH]c(Cl)n3)C(O)=O    		 (2S,3S)-2-[[(2S)-2-[[(2S,4S)-5-aminocarbonyloxy-4-oxidanyl-2-[[(2S,3R)-3-oxidanylpiperidin-2-yl]carbonylamino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(2-chloranyl-1H-imidazol-4-yl)-3-oxidanyl-propanoic acid
    16449 A1IC5 1 C20 H34 N8 O5 InChI=1S/C20H34N8O5/c1-2-
    3-11(21)4-6-27(7-5-12(22)
    20(31)32)8-13-15(29)16(30
    )19(33-13)28-10-26-14-17(
    23)24-9-25-18(14)28/h9-13
    ,15-16,19,29-30H,2-8,21-2
    2H2,1H3,(H,31,32)(H2,23,2
    4,25)/t11-,12-,13-,15+,16
    +,19?/m0/s1;
    CVZJWTGASWYLLH-MUQIURABSA-N    		 CCC[C@@H](CCN(CC[C@@H](C(=O)O)N)C[C@@H]1
    [C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
    )N; CCC[C@H](N)CCN(CC[C@H](N)C(O)=O)C[C@
    @H]1O[C@@H]([C@H](O)[C@@H]1O)n2cnc3c(N)n
    cnc23; CCCC(CCN(CCC(C(=O)O)N)CC1C(C(C(O1
    )n2cnc3c2ncnc3N)O)O)N; CCC[CH](N)CCN(CC[
    CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n
    2cnc3c(N)ncnc23    		 (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{S})-3-azanylhexyl]amino]-2-azanyl-butanoic acid
    16450 A1IC6 1 C25 H36 N8 O5 InChI=1S/C25H36N8O5/c26-1
    7(25(36)37)8-12-32(11-4-9
    -28-10-7-16-5-2-1-3-6-16)
    13-18-20(34)21(35)24(38-1
    8)33-15-31-19-22(27)29-14
    -30-23(19)33/h1-3,5-6,14-
    15,17-18,20-21,24,28,34-3
    5H,4,7-13,26H2,(H,36,37)(
    H2,27,29,30)/t17-,18+,20+
    ,21+,24+/m0/s1;
    RUEKXDREIULVAB-XCPBYIKRSA-N    		 N[C@@H](CCN(CCCNCCc1ccccc1)C[C@H]2O[C@H]
    ([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=
    O; c1ccc(cc1)CCNCCCN(CCC(C(=O)O)N)CC2C(C
    (C(O2)n3cnc4c3ncnc4N)O)O; c1ccc(cc1)CCNC
    CCN(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H
    ]([C@@H](O2)n3cnc4c3ncnc4N)O)O; N[CH](CC
    N(CCCNCCc1ccccc1)C[CH]2O[CH]([CH](O)[CH]
    2O)n3cnc4c(N)ncnc34)C(O)=O    		 (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-(2-phenylethylamino)propyl]amino]-2-azanyl-butanoic acid
    16451 A1IC7 1 C23 H32 N8 O5 InChI=1S/C23H32N8O5/c24-1
    4(13-4-2-1-3-5-13)6-8-30(
    9-7-15(25)23(34)35)10-16-
    18(32)19(33)22(36-16)31-1
    2-29-17-20(26)27-11-28-21
    (17)31/h1-5,11-12,14-16,1
    8-19,22,32-33H,6-10,24-25
    H2,(H,34,35)(H2,26,27,28)
    /t14-,15-,16+,18+,19+,22+
    /m0/s1;
    WFYLGDBSFNZEJJ-FMLXRRIPSA-N    		 c1ccc(cc1)C(CCN(CCC(C(=O)O)N)CC2C(C(C(O2
    )n3cnc4c3ncnc4N)O)O)N; N[CH](CCN(CC[CH](
    N)c1ccccc1)C[CH]2O[CH]([CH](O)[CH]2O)n3c
    nc4c(N)ncnc34)C(O)=O; c1ccc(cc1)[C@H](CC
    N(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H](
    [C@@H](O2)n3cnc4c3ncnc4N)O)O)N; N[C@@H](
    CCN(CC[C@H](N)c1ccccc1)C[C@H]2O[C@H]([C@
    H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O    		 (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{S})-3-azanyl-3-phenyl-propyl]amino]-2-azanyl-butanoic acid
    16452 A1IC8 1 C18 H30 N8 O5 InChI=1S/C18H30N8O5/c1-9(
    19)2-4-25(5-3-10(20)18(29
    )30)6-11-13(27)14(28)17(3
    1-11)26-8-24-12-15(21)22-
    7-23-16(12)26/h7-11,13-14
    ,17,27-28H,2-6,19-20H2,1H
    3,(H,29,30)(H2,21,22,23)/
    t9-,10+,11-,13-,14-,17-/m
    1/s1;
    JCTIKIALCXLLSR-QGGMLDPDSA-N    		 C[C@@H](N)CCN(CC[C@H](N)C(O)=O)C[C@H]1O[
    C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23;
    C[C@H](CCN(CC[C@@H](C(=O)O)N)C[C@@H]1[C@
    H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N;
    C[CH](N)CCN(CC[CH](N)C(O)=O)C[CH]1O[CH]
    ([CH](O)[CH]1O)n2cnc3c(N)ncnc23; CC(CCN(
    CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3N)
    O)O)N    		 (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{R})-3-azanylbutyl]amino]-2-azanyl-butanoic acid
    16453 A1IC9 2 C16 H12 F3 N O3 InChI=1S/C16H12F3NO3/c17-
    16(18,19)14-8-4-2-6-12(14
    )10-23-20-9-11-5-1-3-7-13
    (11)15(21)22/h1-9H,10H2,(
    H,21,22)/b20-9+;
    ADUIAKGKEUWNAN-AWQFTUOYSA-N    		 OC(=O)c1ccccc1/C=N/OCc2ccccc2C(F)(F)F; O
    C(=O)c1ccccc1C=NOCc2ccccc2C(F)(F)F; c1cc
    c(c(c1)CO/N=C/c2ccccc2C(=O)O)C(F)(F)F; c
    1ccc(c(c1)CON=Cc2ccccc2C(=O)O)C(F)(F)F    		 2-[(~{E})-[2-(trifluoromethyl)phenyl]methoxyiminomethyl]benzoic acid
    16454 A1ICA 2 C9 H9 Cl O InChI=1S/C9H9ClO/c10-9-5-
    3-8(4-6-9)2-1-7-11/h1-6,1
    1H,7H2/b2-1+;
    HFMHVOCTLZMPRY-OWOJBTEDSA-N    		 c1cc(ccc1/C=C/CO)Cl; c1cc(ccc1C=CCO)Cl;
    OCC=Cc1ccc(Cl)cc1; OC\C=C\c1ccc(Cl)cc1    		 (2E)-3-(4-chlorophenyl)prop-2-enal;
    (~{E})-3-(4-chlorophenyl)prop-2-en-1-ol
    16455 A1ICB 0 C13 H15 Cl N2 O3 InChI=1S/C13H15ClN2O3/c1-
    7-2-3-10(14)9(4-7)12(17)1
    6-8-5-11(13(18)19)15-6-8/
    h2-4,8,11,15H,5-6H2,1H3,(
    H,16,17)(H,18,19)/t8-,11-
    /m0/s1;
    CDPJCMBIFVJJSG-KWQFWETISA-N    		 Cc1ccc(Cl)c(c1)C(=O)N[CH]2CN[CH](C2)C(O)
    =O; Cc1ccc(c(c1)C(=O)N[C@H]2C[C@H](NC2)C
    (=O)O)Cl; Cc1ccc(c(c1)C(=O)NC2CC(NC2)C(=
    O)O)Cl; Cc1ccc(Cl)c(c1)C(=O)N[C@@H]2CN[C
    @@H](C2)C(O)=O    		 (2S,4S)-4-[(2-chloranyl-5-methyl-phenyl)carbonylamino]pyrrolidine-2-carboxylic acid
    16456 A1ICC 0 C15 H15 N3 O3 InChI=1S/C15H15N3O3/c19-1
    4(18-10-7-12(15(20)21)17-
    8-10)13-11-4-2-1-3-9(11)5
    -6-16-13/h1-6,10,12,17H,7
    -8H2,(H,18,19)(H,20,21)/t
    10-,12-/m0/s1;
    YSZQDCGERCFDSB-JQWIXIFHSA-N    		 c1ccc2c(c1)ccnc2C(=O)N[C@H]3C[C@H](NC3)C
    (=O)O; OC(=O)[CH]1C[CH](CN1)NC(=O)c2nccc
    3ccccc23; c1ccc2c(c1)ccnc2C(=O)NC3CC(NC3
    )C(=O)O; OC(=O)[C@@H]1C[C@@H](CN1)NC(=O)
    c2nccc3ccccc23    		 (2S,4S)-4-(isoquinolin-1-ylcarbonylamino)pyrrolidine-2-carboxylic acid
    16457 A1ICD 2 C24 H29 N5 Ni O6 S InChI=1S/C24H27N5O2S.Ni.2
    H2O.2O/c1-29(20(30)7-3-2-
    6-19-23-18(14-32-19)27-24
    (31)28-23)13-16-10-12-26-
    22-17(16)9-8-15-5-4-11-25
    -21(15)22;;;;;/h4-5,8-12,
    18-19,23H,2-3,6-7,13-14H2
    ,1H3,(H2,27,28,31);;2*1H2
    ;;/q;+4;;;2*-1/p-2/t18-,1
    9-,23-;;;;;/m0...../s1;
    FBTOJTGKJUIUQP-ZJHXQHFDSA-L    		 CN(Cc1cc[n+]2c3c1ccc4c3[n+](ccc4)[Ni]2(O
    )(O)([O-])[O-])C(=O)CCCC[C@H]5[C@@H]6[C@
    H](CS5)NC(=O)N6; CN(Cc1cc[n+]2c3c1ccc4cc
    c[n+](c34)[Ni]2(O)(O)([O-])[O-])C(=O)CCC
    C[C@@H]5SC[C@@H]6NC(=O)N[C@H]56; CN(Cc1c
    c[n+]2c3c1ccc4c3[n+](ccc4)[Ni]2(O)(O)([O
    -])[O-])C(=O)CCCCC5C6C(CS5)NC(=O)N6; CN(
    Cc1cc[n+]2c3c1ccc4ccc[n+](c34)[Ni]2(O)(O
    )([O-])[O-])C(=O)CCCC[CH]5SC[CH]6NC(=O)N
    [CH]56    		 N-methyl-N-[(4,4,6,6-tetrahydroxy-4,6-dioxido-1,3,3a,5,6a-tetrahydrothien[3,4-d]imidazol-4-ium-2-yl)methyl]-5-(2,4,4-trihydroxy-2-keto-3,3a,5,6-tetrahydro-1H-thien[3,4-d]imidazol-4-ium-6-yl
    16458 A1ICE 2 C16 H15 N O4 InChI=1S/C16H15NO4/c1-20-
    15-5-3-2-4-14(15)11-21-17
    -10-12-6-8-13(9-7-12)16(1
    8)19/h2-10H,11H2,1H3,(H,1
    8,19)/b17-10-;
    ODQLHMZOMGQUQG-YVLHZVERSA-N    		 COc1ccccc1CO\N=C/c2ccc(cc2)C(O)=O; COc1c
    cccc1CON=Cc2ccc(cc2)C(=O)O; COc1ccccc1CO
    /N=C\c2ccc(cc2)C(=O)O; COc1ccccc1CON=Cc2
    ccc(cc2)C(O)=O    		 4-[(~{Z})-(2-methoxyphenyl)methoxyiminomethyl]benzoic acid
    16459 A1ICF 2 C15 H12 Cl N O3 InChI=1S/C15H12ClNO3/c16-
    14-8-4-2-6-12(14)10-20-17
    -9-11-5-1-3-7-13(11)15(18
    )19/h1-9H,10H2,(H,18,19)/
    b17-9+;
    PCLMKKSPQIKZFL-RQZCQDPDSA-N    		 OC(=O)c1ccccc1\C=N\OCc2ccccc2Cl; c1ccc(c
    (c1)CON=Cc2ccccc2C(=O)O)Cl; OC(=O)c1cccc
    c1C=NOCc2ccccc2Cl    		 2-[(2-chlorophenyl)methoxyiminomethyl]benzoic acid;
    (E)-2-((((2-chlorobenzyl)oxy)imino)methyl)benzoic acid
    16460 A1ICG 2 C21 H21 Br N2 O4 InChI=1S/C21H21BrN2O4/c1-
    12-8-15(22)4-6-17(12)23-1
    9(26)11-24(3)10-14-9-20(2
    7)28-21-13(2)18(25)7-5-16
    (14)21/h4-9,25H,10-11H2,1
    -3H3,(H,23,26);
    VRVRPZJTYVPJNC-UHFFFAOYSA-N    		 Cc1cc(ccc1NC(=O)CN(C)CC2=CC(=O)Oc3c2ccc(
    c3C)O)Br; CN(CC(=O)Nc1ccc(Br)cc1C)CC2=CC
    (=O)Oc3c(C)c(O)ccc23    		 ~{N}-(4-bromanyl-2-methyl-phenyl)-2-[methyl-[(8-methyl-7-oxidanyl-2-oxidanylidene-chromen-4-yl)methyl]amino]ethanamide
    16461 A1ICH 1 C19 H23 F2 N3 InChI=1S/C19H23F2N3/c1-23
    -8-10-24(11-9-23)14-15-2-
    6-18(7-3-15)22-13-16-4-5-
    17(20)12-19(16)21/h2-7,12
    ,22H,8-11,13-14H2,1H3;
    KZQGQNIDRAAHOA-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2ccc(NCc3ccc(F)cc3F)cc2; CN
    1CCN(CC1)Cc2ccc(cc2)NCc3ccc(cc3F)F    		 ~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
    16462 A1ICJ
    CHEMBL1257073
    DB12020    		 2 C19 H15 F3 N2 O3 InChI=1S/C19H15F3N2O3/c20
    -19(21,22)9-3-1-8(2-4-9)1
    6(25)23-24-17(26)14-10-5-
    6-11(13-7-12(10)13)15(14)
    18(24)27/h1-6,10-15H,7H2,
    (H,23,25);
    CSKDFZIMJXRJGH-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)NN2C(=O)[C@@H]3[C@@H]4C=C[
    C@H]([C@@H]3C2=O)[C@@H]5[C@H]4C5)C(F)(F)
    F; FC(F)(F)c1ccc(cc1)C(=O)NN2C(=O)[CH]3[
    CH]4C=C[CH]([CH]5C[CH]45)[CH]3C2=O; FC(F
    )(F)c1ccc(cc1)C(=O)NN2C(=O)[C@@H]3[C@@H]
    4C=C[C@@H]([C@H]5C[C@@H]45)[C@@H]3C2=O;
    c1cc(ccc1C(=O)NN2C(=O)C3C4C=CC(C3C2=O)C5
    C4C5)C(F)(F)F    		 Tecovirimat;
    ~{N}-[(1~{R},2~{R},6~{S},7~{S},8~{S},10~{R})-3,5-bis(oxidanylidene)-4-azatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide
    16463 A1ICK 4 C24 H29 F2 N5 O2 S InChI=1S/C24H29F2N5O2S/c1
    -14(24(32)33)9-15-5-6-20(
    34-4)19(10-15)28-23-18(12
    -27)17(22(25)26)11-21(29-
    23)31-8-7-16(13-31)30(2)3
    /h5-6,10-11,14,16,22H,7-9
    ,13H2,1-4H3,(H,28,29)(H,3
    2,33)/t14-,16-/m0/s1;
    LPDOIXPRZOWBJV-HOCLYGCPSA-N    		 CC(Cc1ccc(c(c1)Nc2c(c(cc(n2)N3CCC(C3)N(C
    )C)C(F)F)C#N)SC)C(=O)O; CSc1ccc(C[C@H](C
    )C(O)=O)cc1Nc2nc(cc(C(F)F)c2C#N)N3CC[C@@
    H](C3)N(C)C; CSc1ccc(C[CH](C)C(O)=O)cc1N
    c2nc(cc(C(F)F)c2C#N)N3CC[CH](C3)N(C)C; C
    [C@@H](Cc1ccc(c(c1)Nc2c(c(cc(n2)N3CC[C@@
    H](C3)N(C)C)C(F)F)C#N)SC)C(=O)O    		 (2~{S})-3-[3-[[4-[bis(fluoranyl)methyl]-3-cyano-6-[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]-2-methyl-propanoic acid
    16464 A1ICN 2 C26 H24 Cl F N2 O3 InChI=1S/C26H24ClFN2O3/c1
    -32-20-11-9-16(25(29)31)2
    3(24(20)28)22-17-14-26(21
    -8-5-13-30-21,15-6-3-2-4-
    7-15)33-19(17)12-10-18(22
    )27/h2-4,6-7,9-12,21,30H,
    5,8,13-14H2,1H3,(H2,29,31
    )/t21-,26-/m0/s1;
    ICQIMDKJYGSHPF-LVXARBLLSA-N    		 COc1ccc(C(N)=O)c(c1F)c2c(Cl)ccc3O[C@](Cc
    23)([C@@H]4CCCN4)c5ccccc5; COc1ccc(c(c1F
    )c2c(ccc3c2CC(O3)(c4ccccc4)C5CCCN5)Cl)C(
    =O)N; COc1ccc(C(N)=O)c(c1F)c2c(Cl)ccc3O[
    C](Cc23)([CH]4CCCN4)c5ccccc5; COc1ccc(c(
    c1F)c2c(ccc3c2C[C@](O3)(c4ccccc4)[C@@H]5
    CCCN5)Cl)C(=O)N    		 2-[(2~{S})-5-chloranyl-2-phenyl-2-[(2~{S})-pyrrolidin-2-yl]-3~{H}-1-benzofuran-4-yl]-3-fluoranyl-4-methoxy-benzamide
    16465 A1ICO 2 C34 H37 N7 O3 S InChI=1S/C34H37N7O3S/c1-3
    8-15-9-27-31(38)37-23-41(
    33(27)43)22-34(44)11-17-4
    0(18-12-34)32(42)26-10-16
    -39(20-28(26)24-5-3-2-4-6
    -24)21-30-36-19-29(45-30)
    25-7-13-35-14-8-25/h2-9,1
    3-15,19,23,26,28,44H,10-1
    2,16-18,20-22H2,1H3/t26-,
    28+/m1/s1;
    RRXAAUXUWASHNO-IAPPQJPRSA-N    		 Cn1ccc2C(=O)N(CC3(O)CCN(CC3)C(=O)[CH]4CC
    N(C[CH]4c5ccccc5)Cc6sc(cn6)c7ccncc7)C=Nc
    12; Cn1ccc2C(=O)N(CC3(O)CCN(CC3)C(=O)[C@
    @H]4CCN(C[C@H]4c5ccccc5)Cc6sc(cn6)c7ccnc
    c7)C=Nc12; Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC
    3)C(=O)[C@@H]4CCN(C[C@H]4c5ccccc5)Cc6ncc
    (s6)c7ccncc7)O; Cn1ccc2c1N=CN(C2=O)CC3(C
    CN(CC3)C(=O)C4CCN(CC4c5ccccc5)Cc6ncc(s6)
    c7ccncc7)O    		 7-methyl-3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
    16466 A1ICP 2 C23 H34 N6 O7 InChI=1S/C23H34N6O7/c1-23
    (2,3)36-22(35)28-15-10-25
    -11-29(21(15)34)16(8-12-4
    -5-12)20(33)27-14(17(30)1
    8(24)31)9-13-6-7-26-19(13
    )32/h10-14,16-17,30H,4-9H
    2,1-3H3,(H2,24,31)(H,26,3
    2)(H,27,33)(H,28,35)/t13-
    ,14+,16-,17+/m0/s1;
    QIVRQJJOLGOJTC-HDEZJCGLSA-N    		 CC(C)(C)OC(=O)NC1=CN=CN(C1=O)[C@@H](CC2C
    C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(C(=O)N
    )O; CC(C)(C)OC(=O)NC1=CN=CN([C@@H](CC2CC
    2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)C
    (N)=O)C1=O; CC(C)(C)OC(=O)NC1=CN=CN(C1=O
    )C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O)N)O;
    CC(C)(C)OC(=O)NC1=CN=CN([CH](CC2CC2)C(=
    O)N[CH](C[CH]3CCNC3=O)[CH](O)C(N)=O)C1=O    		 ~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{S})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-6-oxidanylidene-pyrimidin-5-yl]carbamate
    16467 A1ICR 2 O51 V20 InChI=1S/51O.20V/q32*-2;1
    9*-1;20*+4;
    UMGUOOQNHDXOEA-UHFFFAOYSA-N    		 [O-2]=[V+4]12[O-2][V+4]34(=[O-])[O-2][V+
    4]56(=[O-])[O-2][V+4]78(=[O-])[O-2]3[V+4
    ]93(=[O-])[O-2]7[V+4]7(=[O-])[O-2][V+4]%
    10%11(=[O-])[O-2]9[V+4]9(=[O-])([O-2]43)
    [O-2]1[V+4]1(=[O-])([O-2]9%10)[O-2][V+4]
    3(=[O-])([O-2]%11)[O-2]4[V+4](=[O-])([O-
    2]7[V+4]7(=[O-])[O-2]8[V+4]89(=[O-])[O-2
    ]7[V+4]4(=[O-])[O-2]3[V+4]3(=[O-])([O-2]
    8)[O-2]1[V+4]1(=[O-])[O-2]2[V+4](=[O-])(
    [O-2]5[V+4](=[O-])([O-2]31)[O-2]69)[O-2]
    [V+4](=[O-])(=[O-])([O-2])[O-2])[O-2][V+
    4](=[O-2])(=[O-2])([O-2])[O-2]; [O-].[O-
    ].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-
    ].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-
    ].[O-].[O--].[O--].[O--].[O--].[V+4][O--
    ][V+4]1[O--][V+4][O--][V+4]2[O--][V+4]3[
    O--][V+4][O--][V+4]4([O--][V+4]([O--][V+
    4])[O--][V+4](=[O--])=[O--])[O--][V+4]5[
    O--][V+4][O--][V+4][O--][V+4]([O--]3)[O-
    -][V+4]([O--][V+4])([O--]1)[O--][V+4]6[O
    --][V+4]([O--]5)[O--][V+4]([O--]2)([O--]
    [V+4](=[O--])[O--]6)[O--]4    		 Polyoxidovanadate complex;
    VUF-6884
    16468 A1ICS 2 C27 H30 N4 O4 InChI=1S/C27H30N4O4/c1-29
    -23(32)12-11-21(24(29)19-
    7-3-2-4-8-19)26(34)30-15-
    13-27(35,14-16-30)17-31-1
    8-28-22-10-6-5-9-20(22)25
    (31)33/h2-10,18,21,24,35H
    ,11-17H2,1H3/t21-,24+/m0/
    s1;
    LFWWCQUMVDUXSY-XUZZJYLKSA-N    		 CN1C(C(CCC1=O)C(=O)N2CCC(CC2)(CN3C=Nc4cc
    ccc4C3=O)O)c5ccccc5; CN1[C@@H]([C@H](CCC
    1=O)C(=O)N2CCC(O)(CC2)CN3C=Nc4ccccc4C3=O
    )c5ccccc5; CN1[CH]([CH](CCC1=O)C(=O)N2CC
    C(O)(CC2)CN3C=Nc4ccccc4C3=O)c5ccccc5; CN
    1[C@@H]([C@H](CCC1=O)C(=O)N2CCC(CC2)(CN3
    C=Nc4ccccc4C3=O)O)c5ccccc5    		 3-[[1-[(2~{S},3~{S})-1-methyl-6-oxidanylidene-2-phenyl-piperidin-3-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]quinazolin-4-one
    16469 A1ICT 2 C34 H37 N7 O3 S InChI=1S/C34H37N7O3S/c1-3
    8-13-9-28-31(38)37-23-41(
    33(28)43)21-34(44)11-15-4
    0(16-12-34)32(42)27-10-14
    -39(20-29(27)24-5-3-2-4-6
    -24)19-26-7-8-30(45-26)25
    -17-35-22-36-18-25/h2-9,1
    3,17-18,22-23,27,29,44H,1
    0-12,14-16,19-21H2,1H3/t2
    7-,29+/m1/s1;
    NZZFXHIASCZNOO-PXJZQJOASA-N    		 Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)C4CC
    N(CC4c5ccccc5)Cc6ccc(s6)c7cncnc7)O; Cn1c
    cc2C(=O)N(CC3(O)CCN(CC3)C(=O)[C@@H]4CCN(
    C[C@H]4c5ccccc5)Cc6sc(cc6)c7cncnc7)C=Nc1
    2; Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)[
    C@@H]4CCN(C[C@H]4c5ccccc5)Cc6ccc(s6)c7cn
    cnc7)O; Cn1ccc2C(=O)N(CC3(O)CCN(CC3)C(=O
    )[CH]4CCN(C[CH]4c5ccccc5)Cc6sc(cc6)c7cnc
    nc7)C=Nc12    		 7-methyl-3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
    16470 A1ICU 2 C27 H31 N3 O3 InChI=1S/C27H31N3O3/c31-2
    5(22-11-5-4-10-21(22)20-8
    -2-1-3-9-20)29-16-14-27(3
    3,15-17-29)18-30-19-28-24
    -13-7-6-12-23(24)26(30)32
    /h1-3,6-9,12-13,19,21-22,
    33H,4-5,10-11,14-18H2/t21
    -,22+/m0/s1;
    FPRPKRNRTCFBRF-FCHUYYIVSA-N    		 c1ccc(cc1)C2CCCCC2C(=O)N3CCC(CC3)(CN4C=N
    c5ccccc5C4=O)O; OC1(CCN(CC1)C(=O)[CH]2CC
    CC[CH]2c3ccccc3)CN4C=Nc5ccccc5C4=O; OC1(
    CCN(CC1)C(=O)[C@@H]2CCCC[C@H]2c3ccccc3)C
    N4C=Nc5ccccc5C4=O; c1ccc(cc1)[C@@H]2CCCC
    [C@H]2C(=O)N3CCC(CC3)(CN4C=Nc5ccccc5C4=O
    )O    		 3-[[4-oxidanyl-1-[(1~{R},2~{R})-2-phenylcyclohexyl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one
    16471 A1ICV 4 C33 H36 N4 O3 InChI=1S/C33H36N4O3/c38-3
    1(27-15-18-35(21-25-9-3-1
    -4-10-25)22-29(27)26-11-5
    -2-6-12-26)36-19-16-33(40
    ,17-20-36)23-37-24-34-30-
    14-8-7-13-28(30)32(37)39/
    h1-14,24,27,29,40H,15-23H
    2/t27-,29+/m0/s1;
    IVQSXYDLXVYPHO-LMSSTIIKSA-N    		 OC1(CCN(CC1)C(=O)[CH]2CCN(C[CH]2c3ccccc3
    )Cc4ccccc4)CN5C=Nc6ccccc6C5=O; c1ccc(cc1
    )CN2CCC(C(C2)c3ccccc3)C(=O)N4CCC(CC4)(CN
    5C=Nc6ccccc6C5=O)O; c1ccc(cc1)CN2CC[C@@H
    ]([C@H](C2)c3ccccc3)C(=O)N4CCC(CC4)(CN5C
    =Nc6ccccc6C5=O)O; OC1(CCN(CC1)C(=O)[C@H]
    2CCN(C[C@@H]2c3ccccc3)Cc4ccccc4)CN5C=Nc6
    ccccc6C5=O    		 3-[[4-oxidanyl-1-[(3~{S},4~{S})-3-phenyl-1-(phenylmethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one
    16472 A1ICW 2 C34 H38 N4 O3 InChI=1S/C34H38N4O3/c39-3
    2(37-21-17-34(41,18-22-37
    )24-38-25-35-31-14-8-7-13
    -29(31)33(38)40)28-16-20-
    36(19-15-26-9-3-1-4-10-26
    )23-30(28)27-11-5-2-6-12-
    27/h1-14,25,28,30,41H,15-
    24H2/t28-,30+/m1/s1;
    RLVSZASCPMMLKY-DGPALRBDSA-N    		 c1ccc(cc1)CCN2CCC(C(C2)c3ccccc3)C(=O)N4C
    CC(CC4)(CN5C=Nc6ccccc6C5=O)O; c1ccc(cc1)
    CCN2CC[C@H]([C@@H](C2)c3ccccc3)C(=O)N4CC
    C(CC4)(CN5C=Nc6ccccc6C5=O)O; OC1(CCN(CC1
    )C(=O)[C@@H]2CCN(CCc3ccccc3)C[C@H]2c4ccc
    cc4)CN5C=Nc6ccccc6C5=O; OC1(CCN(CC1)C(=O
    )[CH]2CCN(CCc3ccccc3)C[CH]2c4ccccc4)CN5C
    =Nc6ccccc6C5=O    		 3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-(2-phenylethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one
    16473 A1ICX 2 C36 H38 N6 O5 S InChI=1S/C36H38N6O5S/c1-3
    9-16-11-27-32(39)38-23-42
    (34(27)44)22-36(46)13-18-
    40(19-14-36)33(43)25-12-1
    7-41(21-28(25)24-6-4-3-5-
    7-24)35(45)31-9-8-30(48-3
    1)26-10-15-37-20-29(26)47
    -2/h3-11,15-16,20,23,25,2
    8,46H,12-14,17-19,21-22H2
    ,1-2H3/t25-,28+/m1/s1;
    YORMIOZUKCOGFP-NAKRPHOHSA-N    		 COc1cnccc1c2sc(cc2)C(=O)N3CC[CH]([CH](C3
    )c4ccccc4)C(=O)N5CCC(O)(CC5)CN6C=Nc7n(C)
    ccc7C6=O; COc1cnccc1c2sc(cc2)C(=O)N3CC[C
    @H]([C@@H](C3)c4ccccc4)C(=O)N5CCC(O)(CC5
    )CN6C=Nc7n(C)ccc7C6=O; Cn1ccc2c1N=CN(C2=
    O)CC3(CCN(CC3)C(=O)[C@@H]4CCN(C[C@H]4c5c
    cccc5)C(=O)c6ccc(s6)c7ccncc7OC)O; Cn1ccc
    2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)C4CCN(CC4c
    5ccccc5)C(=O)c6ccc(s6)c7ccncc7OC)O    		 3-[[1-[(3~{R},4~{R})-1-[5-(3-methoxypyridin-4-yl)thiophen-2-yl]carbonyl-3-phenyl-piperidin-4-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]-7-methyl-pyrrolo[2,3-d]pyrimidin-4-one
    16474 A1ID0 4 C17 H25 F3 N2 O4 S2 InChI=1S/C17H25F3N2O4S2/c
    1-3-5-11(6-4-2)7-8-22-9-1
    0-27(23,24)17-13(19)12(18
    )16(28(21,25)26)14(20)15(
    17)22/h11H,3-10H2,1-2H3,(
    H2,21,25,26);
    BFSGZHXGPMXLFZ-UHFFFAOYSA-N    		 CCCC(CCC)CCN1CCS(=O)(=O)c2c1c(c(c(c2F)F)
    S(=O)(=O)N)F; CCCC(CCC)CCN1CC[S](=O)(=O)
    c2c(F)c(F)c(c(F)c12)[S](N)(=O)=O    		 5,7,8-tris(fluoranyl)-1,1-bis(oxidanylidene)-4-(3-propylhexyl)-2,3-dihydro-1$l^{6},4-benzothiazine-6-sulfonamide
    16475 A1ID2 1 C24 H23 N3 O4 S InChI=1S/C24H23N3O4S/c28-
    21-14-5-1-2-6-15(14)22(29
    )17-11-13(8-9-16(17)21)23
    (30)25-10-4-3-7-19-20-18(
    12-32-19)26-24(31)27-20/h
    1-2,5-6,8-9,11,18-20H,3-4
    ,7,10,12H2,(H,25,30)(H2,2
    6,27,31)/t18-,19-,20-/m0/
    s1;
    ISFDLFAYCAKKAR-UFYCRDLUSA-N    		 O=C1N[CH]2CS[CH](CCCCNC(=O)c3ccc4C(=O)c5
    ccccc5C(=O)c4c3)[CH]2N1; O=C1N[C@H]2CS[C
    @@H](CCCCNC(=O)c3ccc4C(=O)c5ccccc5C(=O)c
    4c3)[C@H]2N1; c1ccc2c(c1)C(=O)c3ccc(cc3C
    2=O)C(=O)NCCCCC4C5C(CS4)NC(=O)N5; c1ccc2
    c(c1)C(=O)c3ccc(cc3C2=O)C(=O)NCCCC[C@H]4
    [C@@H]5[C@H](CS4)NC(=O)N5    		 ~{N}-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-9,10-bis(oxidanylidene)anthracene-2-carboxamide
    16476 A1ID3 3 C15 H15 N3 O InChI=1S/C15H15N3O/c16-6-
    5-12-13-8-11(19)3-4-14(13
    )18-15(12)10-2-1-7-17-9-1
    0/h1-4,7-9,18-19H,5-6,16H
    2;
    CRBZVVVWGMWAMJ-UHFFFAOYSA-N    		 c1cc(cnc1)c2c(c3cc(ccc3[nH]2)O)CCN; NCCc
    1c([nH]c2ccc(O)cc12)c3cccnc3    		 3-(2-azanylethyl)-2-pyridin-3-yl-1~{H}-indol-5-ol
    16477 A1ID5 0 C13 H17 N5 O7 P InChI=1S/C13H16N5O7P/c1-2
    -3-17-5-16-11(14)8-12(17)
    18(6-15-8)13-10(20)9(19)7
    (25-13)4-24-26(21,22)23/h
    1,5-7,9-10,13-14,19-20H,3
    -4H2,(H2,21,22,23)/p+1/t7
    -,9-,10-,13-/m1/s1;
    STQVXBAAZLTCOR-QYVSTXNMSA-O    		 Nc1nc[n+](CC#C)c2n(cnc12)[CH]3O[CH](CO[P
    ](O)(O)=O)[CH](O)[CH]3O; C#CC[n+]1cnc(c2
    c1n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N; Nc
    1nc[n+](CC#C)c2n(cnc12)[C@@H]3O[C@H](CO[
    P](O)(O)=O)[C@@H](O)[C@H]3O; C#CC[n+]1cn
    c(c2c1n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3
    )COP(=O)(O)O)O)O)N    		 N3-propargyl adenosine-5'-monophosphate;
    [(2R,3S,4R,5R)-5-(6-azanyl-3-prop-2-ynyl-purin-3-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
    16478 A1ID6 15 C5 H9 F O4 InChI=1S/C5H9FO4/c6-5-4(9
    )3(8)2(7)1-10-5/h2-5,7-9H
    ,1H2/t2-,3+,4-,5+/m1/s1;
    WHVNYMMWPUHYES-LECHCGJUSA-N    		 C1[C@H]([C@@H]([C@H]([C@H](O1)F)O)O)O; C
    1C(C(C(C(O1)F)O)O)O; O[CH]1CO[CH](F)[CH]
    (O)[CH]1O; O[C@@H]1CO[C@H](F)[C@H](O)[C@
    H]1O    		 1-fluoro-D-xylopyranose
    16479 A1ID8 2 C24 H26 Br F2 N3 O2 InChI=1S/C24H26BrF2N3O2/c
    1-32-22-7-6-20-24(30-22)1
    7(8-9-28-20)21(31)12-14-2
    -4-16(5-3-14)29-13-15-10-
    18(26)23(25)19(27)11-15/h
    6-11,14,16,21,29,31H,2-5,
    12-13H2,1H3/t14-,16-,21-/
    m0/s1;
    RCLQISQKEHCDJQ-HTZUNMPGSA-N    		 COc1ccc2c(n1)c(ccn2)C(CC3CCC(CC3)NCc4cc(
    c(c(c4)F)Br)F)O; COc1ccc2nccc([C@@H](O)C
    [C@@H]3CC[C@H](CC3)NCc4cc(F)c(Br)c(F)c4)
    c2n1; COc1ccc2c(n1)c(ccn2)[C@H](CC3CCC(C
    C3)NCc4cc(c(c(c4)F)Br)F)O; COc1ccc2nccc(
    [CH](O)C[CH]3CC[CH](CC3)NCc4cc(F)c(Br)c(
    F)c4)c2n1    		 (1~{S})-2-[4-[[4-bromanyl-3,5-bis(fluoranyl)phenyl]methylamino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol
    16480 A1ID9 2 C24 H26 Br F2 N3 O2 InChI=1S/C24H26BrF2N3O2/c
    1-32-22-7-6-20-24(30-22)1
    7(8-9-28-20)21(31)12-14-2
    -4-16(5-3-14)29-13-15-10-
    18(26)23(25)19(27)11-15/h
    6-11,14,16,21,29,31H,2-5,
    12-13H2,1H3/t14-,16-,21-/
    m1/s1;
    RCLQISQKEHCDJQ-IUSZMWJPSA-N    		 COc1ccc2c(n1)c(ccn2)C(CC3CCC(CC3)NCc4cc(
    c(c(c4)F)Br)F)O; COc1ccc2nccc([C@H](O)C[
    C@@H]3CC[C@H](CC3)NCc4cc(F)c(Br)c(F)c4)c
    2n1; COc1ccc2c(n1)c(ccn2)[C@@H](CC3CCC(C
    C3)NCc4cc(c(c(c4)F)Br)F)O; COc1ccc2nccc(
    [CH](O)C[CH]3CC[CH](CC3)NCc4cc(F)c(Br)c(
    F)c4)c2n1    		 (1~{R})-2-[4-[[4-bromanyl-3,5-bis(fluoranyl)phenyl]methylamino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol
    16481 A1IDA 1 C16 H12 N4 S InChI=1S/C16H12N4S/c1-20-
    9-6-14(19-20)13-2-3-15-16
    (18-13)12(10-21-15)11-4-7
    -17-8-5-11/h2-10H,1H3;
    LXGOVQVQBLFWHN-UHFFFAOYSA-N    		 Cn1ccc(n1)c2ccc3c(n2)c(cs3)c4ccncc4; Cn1
    ccc(n1)c2ccc3scc(c4ccncc4)c3n2    		 5-(1-methylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine
    16482 A1IDB 1 C16 H12 N4 S InChI=1S/C16H12N4S/c1-20-
    9-12(8-18-20)14-2-3-15-16
    (19-14)13(10-21-15)11-4-6
    -17-7-5-11/h2-10H,1H3;
    YILJPZBPSVVVEP-UHFFFAOYSA-N    		 Cn1cc(cn1)c2ccc3c(n2)c(cs3)c4ccncc4; Cn1
    cc(cn1)c2ccc3scc(c4ccncc4)c3n2    		 5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine
    16483 A1IDC 1 C15 H13 N5 S2 InChI=1S/C15H13N5S2/c1-9-
    7-20(2)19-15(9)18-13-4-3-
    12-14(17-13)10(8-21-12)11
    -5-6-16-22-11/h3-8H,1-2H3
    ,(H,17,18,19);
    ZESZPGWEQAVONG-UHFFFAOYSA-N    		 Cn1cc(C)c(Nc2ccc3scc(c4sncc4)c3n2)n1; Cc
    1cn(nc1Nc2ccc3c(n2)c(cs3)c4ccns4)C    		 ~{N}-(1,4-dimethylpyrazol-3-yl)-3-(1,2-thiazol-5-yl)thieno[3,2-b]pyridin-5-amine
    16484 A1IDD 1 C16 H15 N7 InChI=1S/C16H15N7/c1-22-1
    0-12(8-19-22)15-3-5-23-16
    (21-15)14(9-20-23)11-2-4-
    18-13(6-11)7-17/h2-6,8-10
    H,7,17H2,1H3;
    FVQBDHAVXPEVEZ-UHFFFAOYSA-N    		 Cn1cc(cn1)c2ccn3c(n2)c(cn3)c4ccnc(c4)CN;
    Cn1cc(cn1)c2ccn3ncc(c4ccnc(CN)c4)c3n2    		 [4-[5-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridin-2-yl]methanamine
    16485 A1IDE 1 C15 H13 N6 InChI=1S/C15H12N6/c1-20-1
    0-12(8-17-20)14-4-7-21-15
    (19-14)13(9-18-21)11-2-5-
    16-6-3-11/h2-10H,1H3/p+1;
    YWNBRHOODOCMIR-UHFFFAOYSA-O    		 Cn1cc(cn1)c2cc[n+]3c(n2)c(c[nH]3)c4ccncc
    4; Cn1cc(cn1)c2cc[n+]3[nH]cc(c4ccncc4)c3
    n2    		 5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1~{H}-pyrazolo[1,5-a]pyrimidine
    16486 A1IDF 1 C17 H15 N5 S InChI=1S/C17H15N5S/c1-11-
    9-22(2)21-17(11)20-15-4-3
    -14-16(19-15)13(10-23-14)
    12-5-7-18-8-6-12/h3-10H,1
    -2H3,(H,19,20,21);
    WEAHBTIIZJSGDN-UHFFFAOYSA-N    		 Cc1cn(nc1Nc2ccc3c(n2)c(cs3)c4ccncc4)C; C
    n1cc(C)c(Nc2ccc3scc(c4ccncc4)c3n2)n1    		 ~{N}-(1,4-dimethylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridin-5-amine
    16487 A1IDG
    CHEMBL5612442    		 2 C16 H13 Cl F N O InChI=1S/C16H13ClFNO/c1-2
    -16(20)19(15-9-7-14(18)8-
    10-15)11-12-3-5-13(17)6-4
    -12/h2-10H,1,11H2;
    JSNIWFWYEFQRGS-UHFFFAOYSA-N    		 C=CC(=O)N(Cc1ccc(cc1)Cl)c2ccc(cc2)F; Fc1
    ccc(cc1)N(Cc2ccc(Cl)cc2)C(=O)C=C    		 ~{N}-[(4-chlorophenyl)methyl]-~{N}-(4-fluorophenyl)prop-2-enamide
    16488 A1IDH 0 C7 H9 N3 O4 InChI=1S/C7H9N3O4/c11-6(1
    2)2-1-5-3-10(9-8-5)4-7(13
    )14/h3H,1-2,4H2,(H,11,12)
    (H,13,14);
    RUQZPAOIZOWHEV-UHFFFAOYSA-N    		 OC(=O)CCc1cn(CC(O)=O)nn1; c1c(nnn1CC(=O)
    O)CCC(=O)O    		 3-[1-(2-oxidanylideneethyl)-1,2,3-triazol-4-yl]propanal
    16489 A1IDI 2 C23 H19 N7 O S InChI=1S/C23H19N7OS/c1-3-
    12-29(2)13-16-8-10-17(11-
    9-16)14-30-21-20(27-28-30
    )22(25-15-24-21)32-23-26-
    18-6-4-5-7-19(18)31-23/h1
    ,4-11,15H,12-14H2,2H3;
    BQRUEJOUZILBFB-UHFFFAOYSA-N    		 CN(CC#C)Cc1ccc(Cn2nnc3c(Sc4oc5ccccc5n4)n
    cnc23)cc1; CN(CC#C)Cc1ccc(cc1)Cn2c3c(c(n
    cn3)Sc4nc5ccccc5o4)nn2    		 ~{N}-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-~{N}-methyl-prop-2-yn-1-amine
    16490 A1IDL 5 C15 H13 F3 N2 O4 S2 InChI=1S/C15H13F3N2O4S2/c
    16-10-11(17)15-13(12(18)1
    4(10)26(19,23)24)20(6-7-2
    5(15,21)22)8-9-4-2-1-3-5-
    9/h1-5H,6-8H2,(H2,19,23,2
    4);
    JRBPZWOABQWAHK-UHFFFAOYSA-N    		 N[S](=O)(=O)c1c(F)c(F)c2c(N(CC[S]2(=O)=O
    )Cc3ccccc3)c1F; c1ccc(cc1)CN2CCS(=O)(=O)
    c3c2c(c(c(c3F)F)S(=O)(=O)N)F    		 5,7,8-tris(fluoranyl)-1,1-bis(oxidanylidene)-4-(phenylmethyl)-2,3-dihydro-1$l^{6},4-benzothiazine-6-sulfonamide
    16491 A1IDM 1 C14 H12 Cl N3 O2 InChI=1S/C14H12ClN3O2/c1-
    9-8-11(2-3-12(9)15)14(20)
    18-17-13(19)10-4-6-16-7-5
    -10/h2-8H,1H3,(H,17,19)(H
    ,18,20);
    MMCCYSWGISEHQK-UHFFFAOYSA-N    		 Cc1cc(ccc1Cl)C(=O)NNC(=O)c2ccncc2 ~{N}'-(4-chloranyl-3-methyl-phenyl)carbonylpyridine-4-carbohydrazide
    16492 A1IDN 1 C17 H23 F3 N2 O4 S2 InChI=1S/C17H23F3N2O4S2/c
    18-12-13(19)17-15(14(20)1
    6(12)28(21,25)26)22(8-9-2
    7(17,23)24)10-11-6-4-2-1-
    3-5-7-11/h11H,1-10H2,(H2,
    21,25,26);
    YNPBEHKGTREACW-UHFFFAOYSA-N    		 N[S](=O)(=O)c1c(F)c(F)c2c(N(CC[S]2(=O)=O
    )CC3CCCCCCC3)c1F; C1CCCC(CCC1)CN2CCS(=O)
    (=O)c3c2c(c(c(c3F)F)S(=O)(=O)N)F    		 4-(cyclooctylmethyl)-5,7,8-tris(fluoranyl)-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6},4-benzothiazine-6-sulfonamide
    16493 A1IDO
    CHEMBL5612066    		 1 C21 H23 Cl N2 O2 InChI=1S/C21H23ClN2O2/c1-
    2-21(25)24(14-15-3-5-16(2
    2)6-4-15)18-8-11-19(12-9-
    18)26-20-10-7-17(23)13-20
    /h2-6,8-9,11-12,17,20H,1,
    7,10,13-14,23H2/t17-,20-/
    m1/s1;
    RCIGCKKIWRZXFW-YLJYHZDGSA-N    		 N[C@@H]1CC[C@H](C1)Oc2ccc(cc2)N(Cc3ccc(C
    l)cc3)C(=O)C=C; C=CC(=O)N(Cc1ccc(cc1)Cl)
    c2ccc(cc2)O[C@@H]3CC[C@H](C3)N; C=CC(=O)
    N(Cc1ccc(cc1)Cl)c2ccc(cc2)OC3CCC(C3)N; N
    [CH]1CC[CH](C1)Oc2ccc(cc2)N(Cc3ccc(Cl)cc
    3)C(=O)C=C    		 ~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(4-chlorophenyl)methyl]prop-2-enamide
    16494 A1IDP 2 C24 H26 F3 N3 O2 InChI=1S/C24H26F3N3O2/c1-
    3-23(31)30(15(2)16-4-11-2
    2(24(25,26)27)17(12-16)14
    -28)19-6-9-20(10-7-19)32-
    21-8-5-18(29)13-21/h4,6-7
    ,9-12,15,18,21H,3,5,8,13,
    29H2,1-2H3/t15-,18+,21+/m
    0/s1;
    TYGCFJODHANZAI-RRMPHLOHSA-N    		 CCC(=O)N(c1ccc(cc1)OC2CCC(C2)N)C(C)c3ccc
    (c(c3)C#N)C(F)(F)F; CCC(=O)N([CH](C)c1cc
    c(c(c1)C#N)C(F)(F)F)c2ccc(O[CH]3CC[CH](N
    )C3)cc2; CCC(=O)N(c1ccc(cc1)O[C@@H]2CC[C
    @H](C2)N)[C@@H](C)c3ccc(c(c3)C#N)C(F)(F)
    F; CCC(=O)N([C@@H](C)c1ccc(c(c1)C#N)C(F)
    (F)F)c2ccc(O[C@@H]3CC[C@@H](N)C3)cc2    		 ~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(1~{S})-1-[3-cyano-4-(trifluoromethyl)phenyl]ethyl]propanamide
    16495 A1IDQ 4 C18 H19 N3 O2 InChI=1S/C18H19N3O2/c1-3-
    12-10-19-7-6-15(12)18(23)
    20-14-8-11(2)17-13(9-14)4
    -5-16(22)21-17/h6-10H,3-5
    H2,1-2H3,(H,20,23)(H,21,2
    2);
    CGDUSNFIWSMXHG-UHFFFAOYSA-N    		 CCc1cnccc1C(=O)Nc2cc(C)c3NC(=O)CCc3c2; C
    Cc1cnccc1C(=O)Nc2cc(c3c(c2)CCC(=O)N3)C    		 3-ethyl-~{N}-(8-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyridine-4-carboxamide
    16496 A1IDR 2 C23 H20 N2 O4 S InChI=1S/C23H20N2O4S/c1-2
    5(2)18-13-12-17-14-21(29-
    20(17)15-18)23(26)24-30(2
    7,28)22-11-7-6-10-19(22)1
    6-8-4-3-5-9-16/h3-15H,1-2
    H3,(H,24,26);
    ZUWIDJYXRPTMQW-UHFFFAOYSA-N    		 CN(C)c1ccc2cc(oc2c1)C(=O)NS(=O)(=O)c3ccc
    cc3c4ccccc4; CN(C)c1ccc2cc(oc2c1)C(=O)N[
    S](=O)(=O)c3ccccc3c4ccccc4    		 6-(dimethylamino)-~{N}-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide
    16497 A1IDS
    CHEMBL5592675    		 2 C26 H30 F6 N6 O3 InChI=1S/C26H30F6N6O3/c1-
    41-13-19(37-12-20(26(30,3
    1)32)35-24(37)40)16-9-21-
    34-18(11-38(21)33-10-16)2
    2(15-4-6-25(28,29)7-5-15)
    36-23(39)17(27)8-14-2-3-1
    4/h8-11,14-15,19-20,22H,2
    -7,12-13H2,1H3,(H,35,40)(
    H,36,39)/b17-8+/t19-,20+,
    22+/m1/s1;
    DXCQOGDIWJABPB-RLVXRTCBSA-N    		 COC[C@H](c1cc2nc(cn2nc1)[C@H](C3CCC(CC3)
    (F)F)NC(=O)/C(=C\C4CC4)/F)N5C[C@H](NC5=O
    )C(F)(F)F; COC[CH](N1C[CH](NC1=O)C(F)(F)
    F)c2cnn3cc(nc3c2)[CH](NC(=O)C(F)=CC4CC4)
    C5CCC(F)(F)CC5; COCC(c1cc2nc(cn2nc1)C(C3
    CCC(CC3)(F)F)NC(=O)C(=CC4CC4)F)N5CC(NC5=
    O)C(F)(F)F; COC[C@@H](N1C[C@H](NC1=O)C(F
    )(F)F)c2cnn3cc(nc3c2)[C@@H](NC(=O)\C(F)=
    C/C4CC4)C5CCC(F)(F)CC5    		 (~{E})-~{N}-[(~{S})-[4,4-bis(fluoranyl)cyclohexyl]-[7-[(1~{S})-2-methoxy-1-[(4~{S})-2-oxidanylidene-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-cyclopropyl-2-fluoranyl-prop-2-enamide
    16498 A1IDT
    CHEMBL5592636    		 2 C25 H27 F7 N8 O2 InChI=1S/C25H27F7N8O2/c1-
    23(26,27)20-37-38-21(42-2
    0)36-18(12-4-6-24(28,29)7
    -5-12)15-10-40-17(34-15)8
    -14(9-33-40)19(13-2-3-13)
    39-11-16(25(30,31)32)35-2
    2(39)41/h8-10,12-13,16,18
    -19H,2-7,11H2,1H3,(H,35,4
    1)(H,36,38)/t16-,18-,19+/
    m0/s1;
    JKAYAIYRZARNRQ-YTQUADARSA-N    		 CC(c1nnc(o1)NC(c2cn3c(n2)cc(cn3)C(C4CC4)
    N5CC(NC5=O)C(F)(F)F)C6CCC(CC6)(F)F)(F)F;
    CC(F)(F)c1oc(N[CH](C2CCC(F)(F)CC2)c3cn4
    ncc(cc4n3)[CH](C5CC5)N6C[CH](NC6=O)C(F)(
    F)F)nn1; CC(F)(F)c1oc(N[C@@H](C2CCC(F)(F
    )CC2)c3cn4ncc(cc4n3)[C@@H](C5CC5)N6C[C@H
    ](NC6=O)C(F)(F)F)nn1; CC(c1nnc(o1)N[C@H]
    (c2cn3c(n2)cc(cn3)[C@@H](C4CC4)N5C[C@H](
    NC5=O)C(F)(F)F)C6CCC(CC6)(F)F)(F)F    		 (4~{S})-1-[(~{R})-[2-[(~{S})-[4,4-bis(fluoranyl)cyclohexyl]-[[5-[1,1-bis(fluoranyl)ethyl]-1,3,4-oxadiazol-2-yl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropyl-methyl]-4-(trifluoromethyl)imidazolidin-2-one
    16499 A1IDU 0 C20 H16 N2 O7 S2 InChI=1S/C20H16N2O7S2/c21
    -13-3-1-11-5-15(9-19(23)1
    7(11)7-13)30(25,26)22-14-
    4-2-12-6-16(31(27,28)29)1
    0-20(24)18(12)8-14/h1-10,
    22-24H,21H2,(H,27,28,29);
    GCIKNRHROSMLPR-UHFFFAOYSA-N    		 Nc1ccc2cc(cc(O)c2c1)[S](=O)(=O)Nc3ccc4cc
    (cc(O)c4c3)[S](O)(=O)=O; c1cc(cc2c1cc(cc
    2O)S(=O)(=O)Nc3ccc4cc(cc(c4c3)O)S(=O)(=O
    )O)N    		 6-[(6-azanyl-4-oxidanyl-naphthalen-2-yl)sulfonylamino]-4-oxidanyl-naphthalene-2-sulfonic acid
    16500 A1IDV 4 C20 H29 F3 N2 O4 S2 InChI=1S/C20H29F3N2O4S2/c
    1-2-30(26,27)20-16(22)15(
    21)19(31(24,28)29)17(23)1
    8(20)25-14-12-10-8-6-4-3-
    5-7-9-11-13-14/h6,8,14,25
    H,2-5,7,9-13H2,1H3,(H2,24
    ,28,29)/b8-6-/t14-/m0/s1;
    BRPUBDQEZQYBOW-QPBFKRLHSA-N    		 CCS(=O)(=O)c1c(c(c(c(c1F)F)S(=O)(=O)N)F)
    N[C@@H]2CCCCCCC/C=C\CC2; CC[S](=O)(=O)c1
    c(F)c(F)c(c(F)c1N[CH]2CCCCCCCC=CCC2)[S](
    N)(=O)=O; CCS(=O)(=O)c1c(c(c(c(c1F)F)S(=
    O)(=O)N)F)NC2CCCCCCCC=CCC2; CC[S](=O)(=O
    )c1c(F)c(F)c(c(F)c1N[C@@H]2CCCCCCC\C=C/C
    C2)[S](N)(=O)=O    		 3-[[(1~{R},4~{Z})-cyclododec-4-en-1-yl]amino]-4-ethylsulfonyl-2,5,6-tris(fluoranyl)benzenesulfonamide
    16501 A1IDW 1 C17 H18 F N2 O15 P3 InChI=1S/C17H18FN2O15P3/c
    18-9-1-2-12-8(3-9)4-13(32
    -12)10-6-20(17(23)19-16(1
    0)22)15-5-11(21)14(33-15)
    7-31-37(27,28)35-38(29,30
    )34-36(24,25)26/h1-4,6,11
    ,14-15,21H,5,7H2,(H,27,28
    )(H,29,30)(H,19,22,23)(H2
    ,24,25,26)/t11-,14+,15+/m
    0/s1;
    FDEDRBGTLJLOLS-NILFDRSVSA-N    		 c1cc2c(cc1F)cc(o2)C3=CN(C(=O)NC3=O)[C@H]
    4C[C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(
    =O)(O)O)O; O[CH]1C[CH](O[CH]1CO[P](O)(=O
    )O[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=
    O)c3oc4ccc(F)cc4c3; c1cc2c(cc1F)cc(o2)C3
    =CN(C(=O)NC3=O)C4CC(C(O4)COP(=O)(O)OP(=O
    )(O)OP(=O)(O)O)O; O[C@H]1C[C@@H](O[C@@H]
    1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C
    =C(C(=O)NC2=O)c3oc4ccc(F)cc4c3    		 [[(2~{R},3~{S},5~{R})-5-[5-(5-fluoranyl-1-benzofuran-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    16502 A1IDX 2 C19 H23 Cl F N3 O4 InChI=1S/C19H23ClFN3O4/c1
    -11(2)3-16(18(25)26)23-17
    (19(27)28)7-15-8-22-10-24
    (15)9-12-4-13(20)6-14(21)
    5-12/h4-6,8,10-11,16-17,2
    3H,3,7,9H2,1-2H3,(H,25,26
    )(H,27,28)/t16-,17-/m0/s1;
    OOQXYGMWUYCKSJ-IRXDYDNUSA-N    		 CC(C)C[CH](N[CH](Cc1cncn1Cc2cc(F)cc(Cl)c
    2)C(O)=O)C(O)=O; CC(C)C[C@H](N[C@@H](Cc1
    cncn1Cc2cc(F)cc(Cl)c2)C(O)=O)C(O)=O; CC(
    C)CC(C(=O)O)NC(Cc1cncn1Cc2cc(cc(c2)Cl)F)
    C(=O)O; CC(C)C[C@@H](C(=O)O)N[C@@H](Cc1c
    ncn1Cc2cc(cc(c2)Cl)F)C(=O)O    		 (2~{S})-2-[[(2~{S})-3-[3-[(3-chloranyl-5-fluoranyl-phenyl)methyl]imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-pentanoic acid
    16503 A1IDY 1 C18 H30 N8 O5 InChI=1S/C18H30N8O5/c1-21
    -4-2-5-25(6-3-10(19)18(29
    )30)7-11-13(27)14(28)17(3
    1-11)26-9-24-12-15(20)22-
    8-23-16(12)26/h8-11,13-14
    ,17,21,27-28H,2-7,19H2,1H
    3,(H,29,30)(H2,20,22,23)/
    t10-,11+,13+,14+,17+/m0/s
    1;
    LVDGLILGWFMHER-YRGUDCOPSA-N    		 CNCCCN(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2
    ncnc3N)O)O; CNCCCN(CC[C@@H](C(=O)O)N)C[C
    @@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3
    N)O)O; CNCCCN(CC[CH](N)C(O)=O)C[CH]1O[CH
    ]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; CNCCCN
    (CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)
    [C@@H]1O)n2cnc3c(N)ncnc23    		 (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-(methylamino)propyl]amino]-2-azanyl-butanoic acid
    16504 A1IDZ 1 C13 H17 N2 O14 P3 Se InChI=1S/C13H17N2O14P3Se/
    c16-8-4-11(15-5-7(10-2-1-
    3-33-10)12(17)14-13(15)18
    )27-9(8)6-26-31(22,23)29-
    32(24,25)28-30(19,20)21/h
    1-3,5,8-9,11,16H,4,6H2,(H
    ,22,23)(H,24,25)(H,14,17,
    18)(H2,19,20,21)/t8-,9?,1
    1-/m0/s1;
    IFHZFLUXRCNTJE-QCZWPSDZSA-N    		 c1cc([se]c1)C2=CN(C(=O)NC2=O)[C@H]3C[C@@
    H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)
    O)O; c1cc([se]c1)C2=CN(C(=O)NC2=O)C3CC(C
    (O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O; O[C
    H]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[
    P](O)(O)=O)N2C=C(C(=O)NC2=O)c3[se]ccc3;
    O[C@H]1C[C@H](O[C@H]1CO[P](O)(=O)O[P](O)
    (=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3[se]
    ccc3    		 [[(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)-5-selenophen-2-yl-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    16505 A1IE0 1 C28 H28 F N5 O3 InChI=1S/C28H28FN5O3/c1-3
    -23(35)34-15-5-6-18(34)10
    -9-17-16-30-13-11-19(17)2
    5-26(24-21(32-25)12-14-31
    -28(24)36)33-22-8-4-7-20(
    29)27(22)37-2/h4,7-8,11,1
    3,16,18,32-33H,3,5-6,12,1
    4-15H2,1-2H3,(H,31,36)/t1
    8-/m1/s1;
    RMGWIEVFJYKRPS-GOSISDBHSA-N    		 CCC(=O)N1CCCC1C#Cc2cnccc2c3c(c4c([nH]3)C
    CNC4=O)Nc5cccc(c5OC)F; CCC(=O)N1CCC[CH]1
    C#Cc2cnccc2c3[nH]c4CCNC(=O)c4c3Nc5cccc(F
    )c5OC; CCC(=O)N1CCC[C@@H]1C#Cc2cnccc2c3[
    nH]c4CCNC(=O)c4c3Nc5cccc(F)c5OC; CCC(=O)
    N1CCC[C@@H]1C#Cc2cnccc2c3c(c4c([nH]3)CCN
    C4=O)Nc5cccc(c5OC)F    		 3-[(3-fluoranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-propanoylpyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;
    3-[(3-fluoranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (reacted form)
    16506 A1IE3 1 C14 H19 N2 O14 V2 InChI=1S/C10H16N2O4.C4H5O
    4.4H2O.2O.2V/c11-8(7-13)3
    -1-2-5-12-6-4-9(14)10(15)
    16;5-2-1-3(6)4(7)8;;;;;;;
    ;/h4,6-8,14H,1-3,5,11H2,(
    H,15,16);1-3,5H,(H,7,8);4
    *1H2;;;;/q;-1;;;;;;;-1;+4
    /p-6/b9-4-,12-6-;2-1+;;;;
    ;;;;/t8-;3-;;;;;;;;/m01..
    ....../s1;
    MQDNSSBMPLRBLP-HLUZNFTOSA-H    		 O.O.O.O.N[C@@H](CCCCN=C\C=C(O[V](=O)O[C@
    H](\C=C\O)C(=[O--])O)\C(=[O--])O[V]=O)C=
    O; O.O.O.O.N[CH](CCCCN=CC=C(O[V](=O)O[CH
    ](C=CO)C(=[O--])O)C(=[O--])O[V]=O)C=O; C
    (CCN=CC=C1C(=[O-2][V]2(=O)(O1)([O-2]=C(C
    (O2)C=CO)O)[O])O[V](=O)([O])([O])[O])CC(
    C=O)N; C(CC/N=C\C=C/1\C(=[O-2][V]2(=O)(O
    1)([O-2]=C(C(O2)/C=C/O)O)[O])O[V](=O)([O
    ])([O])[O])C[C@@H](C=O)N    		 bis(maltolato)oxidovanadium(IV)
    16507 A1IE4 1 H5 O6 V InChI=1S/5H2O.O.V/h5*1H2;
    ;/q;;;;;;+5/p-5;
    ATXXLVSGXWLBMS-UHFFFAOYSA-I    		 O[V](=O)(O)(O)(O)O; O[V](O)(O)(O)(O)=O pentakis(oxidanyl)-oxidanylidene-vanadium
    16508 A1IE5
    CHEMBL5594657    		 2 C20 H22 N4 O3 InChI=1S/C20H22N4O3/c1-12
    -10-16(24-17(22-12)13-6-7
    -13)18(25)23-15-5-3-4-14(
    11-15)20(2)8-9-21-19(26)2
    7-20/h3-5,10-11,13H,6-9H2
    ,1-2H3,(H,21,26)(H,23,25)
    /t20-/m0/s1;
    GEVKVDLYMGMTDW-FQEVSTJZSA-N    		 Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)C4(CCN
    C(=O)O4)C; Cc1cc(nc(n1)C2CC2)C(=O)Nc3ccc
    c(c3)[C@@]4(CCNC(=O)O4)C; Cc1cc(nc(n1)C2
    CC2)C(=O)Nc3cccc(c3)[C]4(C)CCNC(=O)O4; C
    c1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)[C@]4(C
    )CCNC(=O)O4    		 2-cyclopropyl-6-methyl-~{N}-[3-[(6~{S})-6-methyl-2-oxidanylidene-1,3-oxazinan-6-yl]phenyl]pyrimidine-4-carboxamide
    16509 A1IE6 3 C21 H21 N7 O2 InChI=1S/C21H21N7O2/c22-1
    9(29)14-6-1-3-12(9-14)11-
    23-21-24-15-7-8-30-18(15)
    20(26-21)25-17-10-16(27-2
    8-17)13-4-2-5-13/h1,3,6-1
    0,13H,2,4-5,11H2,(H2,22,2
    9)(H3,23,24,25,26,27,28);
    ZTHIMBSQDLASPC-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)N)CNc2nc3ccoc3c(n2)Nc4cc
    (n[nH]4)C5CCC5; NC(=O)c1cccc(CNc2nc(Nc3[
    nH]nc(c3)C4CCC4)c5occc5n2)c1    		 3-[[[4-[(3-cyclobutyl-1~{H}-pyrazol-5-yl)amino]furo[3,2-d]pyrimidin-2-yl]amino]methyl]benzamide
    16510 A1IE7 3 C19 H19 N7 S InChI=1S/C19H19N7S/c1-4-1
    3(5-1)15-9-16(26-25-15)23
    -18-17-14(6-8-27-17)22-19
    (24-18)21-11-12-3-2-7-20-
    10-12/h2-3,6-10,13H,1,4-5
    ,11H2,(H3,21,22,23,24,25,
    26);
    WBPNOHORXMSKMP-UHFFFAOYSA-N    		 c1cc(cnc1)CNc2nc3ccsc3c(n2)Nc4cc(n[nH]4)
    C5CCC5; C1CC(C1)c2cc([nH]n2)Nc3nc(NCc4cc
    cnc4)nc5ccsc35    		 ~{N}4-(3-cyclobutyl-1~{H}-pyrazol-5-yl)-~{N}2-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine
    16511 A1IE8 3 C19 H19 N7 O InChI=1S/C19H19N7O/c1-4-1
    3(5-1)15-9-16(26-25-15)23
    -18-17-14(6-8-27-17)22-19
    (24-18)21-11-12-3-2-7-20-
    10-12/h2-3,6-10,13H,1,4-5
    ,11H2,(H3,21,22,23,24,25,
    26);
    XKGWPDVEWPDLRZ-UHFFFAOYSA-N    		 c1cc(cnc1)CNc2nc3ccoc3c(n2)Nc4cc(n[nH]4)
    C5CCC5; C1CC(C1)c2cc([nH]n2)Nc3nc(NCc4cc
    cnc4)nc5ccoc35    		 ~{N}4-(3-cyclobutyl-1~{H}-pyrazol-5-yl)-~{N}2-(pyridin-3-ylmethyl)furo[3,2-d]pyrimidine-2,4-diamine
    16512 A1IE9 1 C18 H20 F N5 O3 S InChI=1S/C18H20FN5O3S/c19
    -28(25,26)14-8-6-13(7-9-1
    4)22-18-23-16-15(20-11-21
    -16)17(24-18)27-10-12-4-2
    -1-3-5-12/h6-9,11-12H,1-5
    ,10H2,(H2,20,21,22,23,24);
    QWYVXDRSMMAVGY-UHFFFAOYSA-N    		 F[S](=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c4[nH
    ]cnc4n2)cc1; c1cc(ccc1Nc2nc3c(c(n2)OCC4C
    CCCC4)[nH]cn3)S(=O)(=O)F    		 4-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]benzenesulfonyl fluoride
    16513 A1IEA 0 C11 H17 N5 O7 P InChI=1S/C11H16N5O7P/c1-1
    5-3-14-9(12)6-10(15)16(4-
    13-6)11-8(18)7(17)5(23-11
    )2-22-24(19,20)21/h3-5,7-
    8,11-12,17-18H,2H2,1H3,(H
    2,19,20,21)/p+1/t5-,7-,8-
    ,11-/m1/s1;
    XPHLDSANNGAVEC-IOSLPCCCSA-O    		 C[n+]1cnc(N)c2ncn([C@@H]3O[C@H](CO[P](O)
    (O)=O)[C@@H](O)[C@H]3O)c12; C[n+]1cnc(c2
    c1n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N; C[
    n+]1cnc(N)c2ncn([CH]3O[CH](CO[P](O)(O)=O
    )[CH](O)[CH]3O)c12; C[n+]1cnc(c2c1n(cn2)
    [C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O
    )O)O)N    		 N3-methyl adenosine-5'-monophosphate;
    [(2R,3S,4R,5R)-5-(6-azanyl-3-methyl-purin-3-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
    16514 A1IEC 6 C7 H5 N5 InChI=1S/C7H5N5/c1-2-12-6
    -5(10-4-11-6)3-9-7(12)8-1
    /h1-4H,(H,10,11);
    DFRVZUMYUNINCB-UHFFFAOYSA-N    		 c1cn2c3c(cnc2n1)nc[nH]3; [nH]1cnc2cnc3nc
    cn3c12    		 N,2,3-etheno-2-aminopurine;
    1~{H}-imidazo[2,1-b]purine
    16515 A1IED 1 C22 H21 N5 O4 InChI=1S/C22H21N5O4/c23-2
    0(29)17-3-1-2-16(25-17)18
    -11-19(31-27-18)15-10-12-
    8-9-24-21(12)26-22(15)30-
    14-6-4-13(28)5-7-14/h1-3,
    8-11,13-14,28H,4-7H2,(H2,
    23,29)(H,24,26);
    HLYKWNVFHAYDMI-UHFFFAOYSA-N    		 c1cc(nc(c1)C(=O)N)c2cc(on2)c3cc4cc[nH]c4
    nc3OC5CCC(CC5)O; NC(=O)c1cccc(n1)c2cc(on
    2)c3cc4cc[nH]c4nc3O[C@H]5CC[C@@H](O)CC5;
    NC(=O)c1cccc(n1)c2cc(on2)c3cc4cc[nH]c4n
    c3O[CH]5CC[CH](O)CC5    		 6-[5-[6-(4-oxidanylcyclohexyl)oxy-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazol-3-yl]pyridine-2-carboxamide
    16516 A1IEE 1 C29 H37 I N2 O4 S InChI=1S/C29H37IN2O4S/c1-
    27(2,3)19-6-12-24(13-7-19
    )37(34,35)32-16-21-14-20-
    15-25(28(20,4)5)29(21,17-
    32)18-36-26(33)31-23-10-8
    -22(30)9-11-23/h6-13,20-2
    1,25H,14-18H2,1-5H3,(H,31
    ,33)/t20-,21+,25+,29+/m0/
    s1;
    JJXPHCCUUNEEAQ-IHOVNLRLSA-N    		 CC1(C2CC3CN(CC3(C1C2)COC(=O)Nc4ccc(cc4)I
    )S(=O)(=O)c5ccc(cc5)C(C)(C)C)C; CC1([C@H
    ]2C[C@@H]3CN(C[C@@]3([C@@H]1C2)COC(=O)Nc
    4ccc(cc4)I)S(=O)(=O)c5ccc(cc5)C(C)(C)C)C
    ; CC(C)(C)c1ccc(cc1)[S](=O)(=O)N2C[C@H]3
    C[C@H]4C[C@H](C4(C)C)[C@@]3(COC(=O)Nc5cc
    c(I)cc5)C2; CC(C)(C)c1ccc(cc1)[S](=O)(=O
    )N2C[CH]3C[CH]4C[CH](C4(C)C)[C]3(COC(=O)
    Nc5ccc(I)cc5)C2    		 ((3aS,4R,6R,7aS)-2-((4-(tert-butyl)phenyl)sulfonyl)-5,5-dimethyloctahydro-3aH-4,6-methanoisoindol-3a-yl)methyl (4-iodophenyl)carbamate;
    [(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butylphenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-iodophenyl)carbamate
    16517 A1IEF 1 C19 H27 N7 O InChI=1S/C19H27N7O/c1-3-2
    5(13-15-6-8-21-9-7-15)17-
    11-14(2)23-19(24-17)26-10
    -4-5-16(26)12-22-18(20)27
    /h6-9,11,16H,3-5,10,12-13
    H2,1-2H3,(H3,20,22,27)/t1
    6-/m0/s1;
    HHACEXLLNHJLFT-INIZCTEOSA-N    		 CCN(Cc1ccncc1)c2cc(C)nc(n2)N3CCC[CH]3CNC
    (N)=O; CCN(Cc1ccncc1)c2cc(nc(n2)N3CCC[C@
    H]3CNC(=O)N)C; CCN(Cc1ccncc1)c2cc(nc(n2)
    N3CCCC3CNC(=O)N)C; CCN(Cc1ccncc1)c2cc(C)
    nc(n2)N3CCC[C@H]3CNC(N)=O    		 1-[[(2~{S})-1-[4-[ethyl(pyridin-4-ylmethyl)amino]-6-methyl-pyrimidin-2-yl]pyrrolidin-2-yl]methyl]urea
    16518 A1IEG 2 C17 H27 N5 O3 S InChI=1S/C17H27N5O3S/c1-1
    2-9-15(21(3)10-13-6-8-26(
    24,25)11-13)20-17(19-12)2
    2-7-4-5-14(22)16(23)18-2/
    h9,13-14H,4-8,10-11H2,1-3
    H3,(H,18,23)/t13-,14-/m0/
    s1;
    FPDVOQXTUVFQHW-KBPBESRZSA-N    		 Cc1cc(nc(n1)N2CCC[C@H]2C(=O)NC)N(C)C[C@@
    H]3CCS(=O)(=O)C3; Cc1cc(nc(n1)N2CCCC2C(=
    O)NC)N(C)CC3CCS(=O)(=O)C3; CNC(=O)[C@@H]
    1CCCN1c2nc(C)cc(n2)N(C)C[C@@H]3CC[S](=O)
    (=O)C3; CNC(=O)[CH]1CCCN1c2nc(C)cc(n2)N(
    C)C[CH]3CC[S](=O)(=O)C3    		 (2S)-1-[4-[[(3S)-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-N-methyl-pyrrolidine-2-carboxamide
    16519 A1IEH 1 C19 H23 F2 N3 InChI=1S/C19H23F2N3/c1-23
    -8-10-24(11-9-23)14-15-2-
    5-17(6-3-15)22-13-16-4-7-
    18(20)19(21)12-16/h2-7,12
    ,22H,8-11,13-14H2,1H3;
    HJMKUKHAURUGEC-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2ccc(cc2)NCc3ccc(c(c3)F)F;
    CN1CCN(CC1)Cc2ccc(NCc3ccc(F)c(F)c3)cc2    		 ~{N}-[[3,4-bis(fluoranyl)phenyl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
    16520 A1IEI 1 C19 H24 F N3 InChI=1S/C19H24FN3/c1-22-
    10-12-23(13-11-22)15-17-4
    -8-19(9-5-17)21-14-16-2-6
    -18(20)7-3-16/h2-9,21H,10
    -15H2,1H3;
    CVCLGNBTZXZGAP-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2ccc(NCc3ccc(F)cc3)cc2; CN1
    CCN(CC1)Cc2ccc(cc2)NCc3ccc(cc3)F    		 ~{N}-[(4-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
    16521 A1IEJ
    CHEMBL4998062    		 3 C15 H15 N3 InChI=1S/C15H15N3/c16-8-7
    -13-12-5-1-2-6-14(12)18-1
    5(13)11-4-3-9-17-10-11/h1
    -6,9-10,18H,7-8,16H2;
    SZLBNNSKJUHQMT-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c([nH]2)c3cccnc3)CCN; NCCc1
    c([nH]c2ccccc12)c3cccnc3    		 2-(2-pyridin-3-yl-1~{H}-indol-3-yl)ethanamine
    16522 A1IEL 3 C15 H15 N O4 S2 InChI=1S/C15H15NO4S2/c1-2
    0-15(17)12-7-8-13(14(9-12
    )22(16,18)19)21-10-11-5-3
    -2-4-6-11/h2-9H,10H2,1H3,
    (H2,16,18,19);
    CXBXZNMRTZQGLF-UHFFFAOYSA-N    		 COC(=O)c1ccc(c(c1)S(=O)(=O)N)SCc2ccccc2;
    COC(=O)c1ccc(SCc2ccccc2)c(c1)[S](N)(=O)
    =O    		 methyl 4-(phenylmethylsulfanyl)-3-sulfamoyl-benzoate
    16523 A1IEM 2 C9 H11 N O4 S2 InChI=1S/C9H11NO4S2/c1-14
    -9(11)6-3-4-7(15-2)8(5-6)
    16(10,12)13/h3-5H,1-2H3,(
    H2,10,12,13);
    IYPAKUHNZKJUGX-UHFFFAOYSA-N    		 COC(=O)c1ccc(c(c1)S(=O)(=O)N)SC; COC(=O)
    c1ccc(SC)c(c1)[S](N)(=O)=O    		 methyl 4-methylsulfanyl-3-sulfamoyl-benzoate
    16524 A1IEN 7 C16 H17 N O4 S2 InChI=1S/C16H17NO4S2/c1-2
    1-16(18)13-7-8-14(15(11-1
    3)23(17,19)20)22-10-9-12-
    5-3-2-4-6-12/h2-8,11H,9-1
    0H2,1H3,(H2,17,19,20);
    DJFWXUDQIPGFCA-UHFFFAOYSA-N    		 COC(=O)c1ccc(c(c1)S(=O)(=O)N)SCCc2ccccc2
    ; COC(=O)c1ccc(SCCc2ccccc2)c(c1)[S](N)(=
    O)=O    		 methyl 4-(2-phenylethylsulfanyl)-3-sulfamoyl-benzoate
    16525 A1IEO 1 C8 H8 Cl N O4 S InChI=1S/C8H8ClNO4S/c1-14
    -8(11)5-2-3-6(9)7(4-5)15(
    10,12)13/h2-4H,1H3,(H2,10
    ,12,13);
    IPQHNKPCTMMTLI-UHFFFAOYSA-N    		 COC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl; COC(=O)
    c1ccc(Cl)c(c1)[S](N)(=O)=O    		 methyl 4-chloranyl-3-sulfamoyl-benzoate
    16526 A1IEP 1 C11 H15 Cl N2 O3 S InChI=1S/C11H15ClN2O3S/c1
    -2-3-6-14-11(15)8-4-5-9(1
    2)10(7-8)18(13,16)17/h4-5
    ,7H,2-3,6H2,1H3,(H,14,15)
    (H2,13,16,17);
    PCJFYFWNCCTWNI-UHFFFAOYSA-N    		 CCCCNC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl; CCCC
    NC(=O)c1ccc(Cl)c(c1)[S](N)(=O)=O    		 ~{N}-butyl-4-chloranyl-3-sulfamoyl-benzamide
    16527 A1IER 2 C16 H12 Cl N5 O InChI=1S/C16H12ClN5O/c17-
    11-6-13-8-18-10-21(13)15(
    7-11)16(23)14-9-22(20-19-
    14)12-4-2-1-3-5-12/h1-10,
    16,23H;
    HLZKZNRPDYOLBZ-UHFFFAOYSA-N    		 O[C@@H](c1cn(nn1)c2ccccc2)c3cc(Cl)cc4cnc
    n34; O[CH](c1cn(nn1)c2ccccc2)c3cc(Cl)cc4
    cncn34; c1ccc(cc1)n2cc(nn2)C(c3cc(cc4n3c
    nc4)Cl)O; c1ccc(cc1)n2cc(nn2)[C@@H](c3cc
    (cc4n3cnc4)Cl)O    		 (~{R})-(7-chloranylimidazo[1,5-a]pyridin-5-yl)-(1-phenyl-1,2,3-triazol-4-yl)methanol
    16528 A1IET
    CHEMBL589325    		 3 C25 H22 O10 InChI=1S/C25H22O10/c1-33-
    18-6-10(2-3-15(18)28)23-1
    4(9-26)13-4-11(5-17(30)25
    (13)35-23)24-22(32)21(31)
    20-16(29)7-12(27)8-19(20)
    34-24/h2-8,14,22-24,26-30
    ,32H,9H2,1H3/t14-,22-,23+
    ,24+/m0/s1;
    BMLIIPOXVWESJG-KEDVUCMTSA-N    		 COc1cc(ccc1O)[C@@H]2[C@H](c3cc(cc(c3O2)O
    )[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO
    ; COc1cc(ccc1O)[C@H]2Oc3c(O)cc(cc3[C@@H]
    2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O;
    COc1cc(ccc1O)C2C(c3cc(cc(c3O2)O)C4C(C(=O
    )c5c(cc(cc5O4)O)O)O)CO; COc1cc(ccc1O)[CH
    ]2Oc3c(O)cc(cc3[CH]2CO)[CH]4Oc5cc(O)cc(O
    )c5C(=O)[CH]4O    		 (2~{R},3~{R})-2-[(2~{S},3~{R})-3-(hydroxymethyl)-2-(3-methoxy-4-oxidanyl-phenyl)-7-oxidanyl-2,3-dihydro-1-benzofuran-5-yl]-3,5,7-tris(oxidanyl)-2,3-dihydrochromen-4-one
    16529 A1IEU 1 C20 H24 Cl2 N3 O5 P InChI=1S/C20H24Cl2N3O5P/c
    1-12(2)9-18(31(28,29)30)2
    0(27)25-17(11-13-5-3-4-8-
    23-13)19(26)24-14-6-7-15(
    21)16(22)10-14/h3-8,10,12
    ,17-18H,9,11H2,1-2H3,(H,2
    4,26)(H,25,27)(H2,28,29,3
    0)/t17-,18+/m0/s1;
    QHPNZAUZGYZXLX-ZWKOTPCHSA-N    		 CC(C)C[C@H](C(=O)N[C@@H](Cc1ccccn1)C(=O)
    Nc2ccc(Cl)c(Cl)c2)[P](O)(O)=O; CC(C)CC(C
    (=O)NC(Cc1ccccn1)C(=O)Nc2ccc(c(c2)Cl)Cl)
    P(=O)(O)O; CC(C)C[C@H](C(=O)N[C@@H](Cc1c
    cccn1)C(=O)Nc2ccc(c(c2)Cl)Cl)P(=O)(O)O;
    CC(C)C[CH](C(=O)N[CH](Cc1ccccn1)C(=O)Nc2
    ccc(Cl)c(Cl)c2)[P](O)(O)=O    		 [(2~{R})-1-[[(2~{S})-1-[(3,4-dichlorophenyl)amino]-1-oxidanylidene-3-pyridin-2-yl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid
    16530 A1IEV 1 C26 H31 F3 N5 O2 InChI=1S/C26H31F3N5O2/c1-
    17-5-4-10-32(14-17)15-18-
    11-21(26(27,28)29)23-31-3
    4(24(36)33(23)16-18)20-7-
    3-6-19(12-20)25(2)8-9-30-
    22(35)13-25/h3,6-7,11-12,
    16-17,31H,4-5,8-10,13-15H
    2,1-2H3,(H,30,35)/t17-,25
    +/m0/s1;
    GLRABWKIRQDHOH-SSOJOUAXSA-N    		 C[C@H]1CCCN(C1)CC2=C[N]3=C(C(=C2)C(F)(F)
    F)NN(C3=O)c4cccc(c4)[C@@]5(CCNC(=O)C5)C;
    C[C@H]1CCCN(C1)Cc2cc(c3NN(C(=O)[n]3c2)c
    4cccc(c4)[C@]5(C)CCNC(=O)C5)C(F)(F)F; CC
    1CCCN(C1)CC2=C[N]3=C(C(=C2)C(F)(F)F)NN(C
    3=O)c4cccc(c4)C5(CCNC(=O)C5)C; C[CH]1CCC
    N(C1)Cc2cc(c3NN(C(=O)[n]3c2)c4cccc(c4)[C
    ]5(C)CCNC(=O)C5)C(F)(F)F    		 8-[3-[(4~{R})-4-methyl-2-oxidanylidene-piperidin-4-yl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one
    16531 A1IEW
    CHEMBL5591316    		 1 C28 H32 F3 N7 O InChI=1S/C28H32F3N7O/c1-1
    8-6-5-9-36(14-18)15-20-10
    -23(28(29,30)31)24-34-38(
    26(39)37(24)16-20)22-8-4-
    7-21(11-22)27(12-19(2)13-
    27)25-33-32-17-35(25)3/h4
    ,7-8,10-11,16-19H,5-6,9,1
    2-15H2,1-3H3/t18-,19-,27+
    /m0/s1;
    MIDJBXBDZRDWNR-RWYJCYHVSA-N    		 CC1CCCN(C1)CC2=CN3C(=NN(C3=O)c4cccc(c4)C
    5(CC(C5)C)c6nncn6C)C(=C2)C(F)(F)F; C[CH]
    1CCCN(C1)CC2=CN3C(=O)N(N=C3C(=C2)C(F)(F)
    F)c4cccc(c4)[C]5(C[CH](C)C5)c6nncn6C; C[
    C@H]1CCCN(C1)CC2=CN3C(=NN(C3=O)c4cccc(c4
    )C5(CC(C5)C)c6nncn6C)C(=C2)C(F)(F)F; C[C
    @H]1CCCN(C1)CC2=CN3C(=O)N(N=C3C(=C2)C(F)
    (F)F)c4cccc(c4)[C@@]5(C[C@@H](C)C5)c6nnc
    n6C    		 8-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one
    16532 A1IEX 1 C17 H25 Cl2 N2 O5 P InChI=1S/C17H25Cl2N2O5P/c
    1-9(2)7-14(27(24,25)26)16
    (22)21-15(10(3)4)17(23)20
    -11-5-6-12(18)13(19)8-11/
    h5-6,8-10,14-15H,7H2,1-4H
    3,(H,20,23)(H,21,22)(H2,2
    4,25,26)/t14-,15+/m1/s1;
    MGOFXJKMSWJECR-CABCVRRESA-N    		 CC(C)CC(C(=O)NC(C(C)C)C(=O)Nc1ccc(c(c1)C
    l)Cl)P(=O)(O)O; CC(C)C[C@H](C(=O)N[C@@H]
    (C(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1)[P](O)(O)=
    O; CC(C)C[CH](C(=O)N[CH](C(C)C)C(=O)Nc1c
    cc(Cl)c(Cl)c1)[P](O)(O)=O; CC(C)C[C@H](C
    (=O)N[C@@H](C(C)C)C(=O)Nc1ccc(c(c1)Cl)Cl
    )P(=O)(O)O    		 [(2~{R})-1-[[(2~{S})-1-[(3,4-dichlorophenyl)amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid
    16533 A1IEY
    CHEMBL5598322    		 1 C19 H13 Cl F N O3 InChI=1S/C19H13ClFNO3/c20
    -14-8-16(11-22-10-14)25-1
    9(23)17-7-6-15(9-18(17)21
    )24-12-13-4-2-1-3-5-13/h1
    -11H,12H2;
    KPTCFQSFRDOBIJ-UHFFFAOYSA-N    		 c1ccc(cc1)COc2ccc(c(c2)F)C(=O)Oc3cc(cnc3
    )Cl; Fc1cc(OCc2ccccc2)ccc1C(=O)Oc3cncc(C
    l)c3    		 (5-chloranylpyridin-3-yl) 2-fluoranyl-4-phenylmethoxy-benzoate
    16534 A1IEZ 2 C22 H22 Cl F N4 O3 InChI=1S/C22H22ClFN4O3/c1
    -30-9-7-12-10-26-22(29)17
    -18(12)28-19(13-6-8-25-11
    -15(13)24)20(17)27-16-5-3
    -4-14(23)21(16)31-2/h3-6,
    8,11-12,27-28H,7,9-10H2,1
    -2H3,(H,26,29)/t12-/m0/s1;
    NWFNHJAIYLFGHU-LBPRGKRZSA-N    		 COCC[C@H]1CNC(=O)c2c1[nH]c(c2Nc3cccc(Cl)
    c3OC)c4ccncc4F; COCC[CH]1CNC(=O)c2c1[nH]
    c(c2Nc3cccc(Cl)c3OC)c4ccncc4F; COCCC1CNC
    (=O)c2c1[nH]c(c2Nc3cccc(c3OC)Cl)c4ccncc4
    F; COCC[C@H]1CNC(=O)c2c1[nH]c(c2Nc3cccc(
    c3OC)Cl)c4ccncc4F    		 (7~{S})-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-(3-fluoranylpyridin-4-yl)-7-(2-methoxyethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
    16535 A1IF1
    CHEMBL5597157    		 1 C14 H11 Cl F N O3 InChI=1S/C14H11ClFNO3/c1-
    2-19-10-3-4-12(13(16)6-10
    )14(18)20-11-5-9(15)7-17-
    8-11/h3-8H,2H2,1H3;
    YZLWOCVNTNMLKO-UHFFFAOYSA-N    		 CCOc1ccc(c(c1)F)C(=O)Oc2cc(cnc2)Cl; CCOc
    1ccc(c(F)c1)C(=O)Oc2cncc(Cl)c2    		 (5-chloranylpyridin-3-yl) 4-ethoxy-2-fluoranyl-benzoate
    16536 A1IF2 4 C27 H42 O2 InChI=1S/C27H42O2/c1-18(7
    -6-14-25(2,3)29)22-10-11-
    23-21-9-8-19-17-20(28)12-
    15-26(19,4)24(21)13-16-27
    (22,23)5/h12,15,17-18,21-
    24,29H,6-11,13-14,16H2,1-
    5H3/t18-,21+,22-,23+,24+,
    26+,27-/m1/s1;
    PFXYJIRDMVQBGX-REEZCCHISA-N    		 CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CCC4=CC(=O
    )C=CC34C)C; C[C@H](CCCC(C)(C)O)[C@H]1CC[
    C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3
    CC[C@]12C; C[C@H](CCCC(C)(C)O)[C@H]1CC[C
    @@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C
    [C@]34C)C; C[CH](CCCC(C)(C)O)[CH]1CC[CH]
    2[CH]3CCC4=CC(=O)C=C[C]4(C)[CH]3CC[C]12C    		 25-OH-cholest-1,4-diene-3-one;
    (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
    16537 A1IF3 1 C18 H17 Br N2 InChI=1S/C18H17BrN2/c1-3-
    14-5-7-15(8-6-14)18-20-10
    -11-21(18)16-9-4-13(2)17(
    19)12-16/h4-12H,3H2,1-2H3;
    ZFSFMPFTPXKEGZ-UHFFFAOYSA-N    		 CCc1ccc(cc1)c2nccn2c3ccc(c(c3)Br)C; CCc1
    ccc(cc1)c2nccn2c3ccc(C)c(Br)c3    		 1-(3-bromanyl-4-methyl-phenyl)-2-(4-ethylphenyl)imidazole
    16538 A1IF4 1 C17 H15 Br N2 InChI=1S/C17H15BrN2/c1-12
    -4-3-5-14(10-12)17-19-8-9
    -20(17)15-7-6-13(2)16(18)
    11-15/h3-11H,1-2H3;
    MUTCCPXQONTORH-UHFFFAOYSA-N    		 Cc1cccc(c1)c2nccn2c3ccc(c(c3)Br)C; Cc1cc
    cc(c1)c2nccn2c3ccc(C)c(Br)c3    		 1-(3-bromanyl-4-methyl-phenyl)-2-(3-methylphenyl)imidazole
    16539 A1IF5 1 C17 H13 Br N2 O InChI=1S/C17H13BrN2O/c1-1
    2-4-2-3-5-15(12)17-19-8-9
    -20(17)14-7-6-13(11-21)16
    (18)10-14/h2-11H,1H3;
    XNHBYZSJGAAQCD-UHFFFAOYSA-N    		 Cc1ccccc1c2nccn2c3ccc(C=O)c(Br)c3; Cc1cc
    ccc1c2nccn2c3ccc(c(c3)Br)C=O    		 2-bromanyl-4-[2-(2-methylphenyl)imidazol-1-yl]benzaldehyde
    16540 A1IF6 4 C22 H34 N5 O15 P InChI=1S/C22H34N5O15P/c1-
    8(28)14(24-9(2)29)18-15(2
    5-10(3)30)11(31)6-22(41-1
    8,20(34)35)42-43(37,38)39
    -7-12-16(32)17(33)19(40-1
    2)27-5-4-13(23)26-21(27)3
    6/h4-5,8,11-12,14-19,28,3
    1-33H,6-7H2,1-3H3,(H,24,2
    9)(H,25,30)(H,34,35)(H,37
    ,38)(H2,23,26,36)/t8-,11-
    ,12+,14-,15-,16+,17+,18-,
    19+,22+/m0/s1;
    XTZJKGIMUFZFBV-STPXTTIVSA-N    		 C[C@H](O)[C@H](NC(C)=O)[C@@H]1O[C@](C[C@
    H](O)[C@@H]1NC(C)=O)(O[P](O)(=O)OC[C@H]2
    O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N)
    C(O)=O; CC(C(C1C(C(CC(O1)(C(=O)O)OP(=O)(
    O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)O)NC(
    =O)C)NC(=O)C)O; C[C@@H]([C@@H]([C@H]1[C@
    H]([C@H](C[C@](O1)(C(=O)O)OP(=O)(O)OC[C@
    @H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)
    N)O)O)O)NC(=O)C)NC(=O)C)O; C[CH](O)[CH](
    NC(C)=O)[CH]1O[C](C[CH](O)[CH]1NC(C)=O)(
    O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3
    C=CC(=NC3=O)N)C(O)=O    		 (2~{R},4~{S},5~{S},6~{S})-5-acetamido-6-[(1~{S},2~{S})-1-acetamido-2-oxidanyl-propyl]-2-[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxane-2-carboxylic acid
    16541 A1IF7 1 C17 H16 N4 O4 InChI=1S/C17H16N4O4/c22-1
    3-8-12(7-6-11-4-2-1-3-5-1
    1)21-16(19-10-20-21)15(13
    )17(25)18-9-14(23)24/h1-5
    ,8,10H,6-7,9H2,(H,18,25)(
    H,19,20)(H,23,24);
    FJYRBJKWDXVHHO-UHFFFAOYSA-N    		 c1ccc(cc1)CCC2=CC(=O)C(=C3N2NC=N3)C(=O)N
    CC(=O)O; OC(=O)CNC(=O)C1=C2N=CNN2C(=CC1=
    O)CCc3ccccc3    		 Enarodustat;
    2-[[7-oxidanylidene-5-(2-phenylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]carbonylamino]ethanoic acid
    16542 A1IF8 4 C32 H53 F2 N8 O8 InChI=1S/C32H52F2N8O8/c1-
    5-6-12-22(39-28(46)24-14-
    31(33,34)18-42(24)29(47)1
    9(2)38-26(44)15-37-41-35)
    27(45)40-25(13-21-10-8-7-
    9-11-21)32(49)30(4,48)17-
    36-23(16-43)20(3)50-32/h1
    6,19-25,35-36,48-49H,5-15
    ,17-18H2,1-4H3,(H2-,38,39
    ,40,44,45,46)/p+1/t19-,20
    +,22-,23+,24-,25-,30+,32-
    /m0/s1;
    RZBRYLLVVLXELI-JBOYJDAMSA-O    		 CCCCC(C(=O)NC(CC1CCCCC1)C2(C(CNC(C(O2)C)
    C=O)(C)O)O)NC(=O)C3CC(CN3C(=O)C(C)NC(=O)
    CN=[N+]=N)(F)F; CCCC[C@@H](C(=O)N[C@@H](
    CC1CCCCC1)[C@]2([C@](CN[C@@H]([C@H](O2)C
    )C=O)(C)O)O)NC(=O)[C@@H]3CC(CN3C(=O)[C@H
    ](C)NC(=O)CN=[N+]=N)(F)F; CCCC[CH](NC(=O
    )[CH]1CC(F)(F)CN1C(=O)[CH](C)NC(=O)CN=[N
    +]=N)C(=O)N[CH](CC2CCCCC2)[C]3(O)O[CH](C
    )[CH](NC[C]3(C)O)C=O; CCCC[C@H](NC(=O)[C
    @@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)CN=[N
    +]=N)C(=O)N[C@@H](CC2CCCCC2)[C@]3(O)O[C@
    H](C)[C@H](NC[C@@]3(C)O)C=O    		 azanylidene-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-1-oxidanylidene-hexan-2-yl]carbamoyl]-4,4-bis(fluoranyl)pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]imino-azanium;
    epoxyketone inhibitor LU-001i
    16543 A1IF9 14 C20 H28 N10 O20 P4 InChI=1S/C20H28N10O20P4/c
    21-14-8-15(24-3-23-14)29(
    4-25-8)18-12(33)10(31)6(4
    6-18)1-44-51(36,37)48-53(
    40,41)50-54(42,43)49-52(3
    8,39)45-2-7-11(32)13(34)1
    9(47-7)30-5-26-9-16(30)27
    -20(22)28-17(9)35/h3-7,10
    -13,18-19,31-34H,1-2H2,(H
    ,36,37)(H,38,39)(H,40,41)
    (H,42,43)(H2,21,23,24)(H3
    ,22,27,28,35)/t6-,7-,10-,
    11-,12-,13-,18-,19-/m1/s1;
    SJXJAXXRDJWRCR-INFSMZHSSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n
    5cnc6c5N=C(NC6=O)N)O)O)O)O)N; NC1=Nc2n(c
    nc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P
    ](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[
    C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[
    C@@H](O)[C@H]3O; NC1=Nc2n(cnc2C(=O)N1)[C
    H]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(
    =O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O
    )n5cnc6c(N)ncnc56)[CH](O)[CH]3O; c1nc(c2
    c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)
    COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[
    C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5N=C(
    NC6=O)N)O)O)O)O)N    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate
    16544 A1IFA
    CHEMBL112797
    DB05010    		 10 C7 H18 N O2 P InChI=1S/C7H18NO2P/c1-2-3
    -6-11(9,10)7-4-5-8/h2-8H2
    ,1H3,(H,9,10);
    ONNMDRQRSGKZCN-UHFFFAOYSA-N    		 CCCCP(=O)(CCCN)O; CCCC[P](O)(=O)CCCN CGP-36742;
    3-azanylpropyl(butyl)phosphinic acid;
    SGS-742
    16545 A1IFB 2 C25 H20 F N7 O2 S InChI=1S/C25H20FN7O2S/c1-
    14-12-32(13-21-29-30-22(3
    3(14)21)24-27-8-9-36-24)2
    5(35)18-10-15(6-7-19(18)2
    6)11-20-16-4-2-3-5-17(16)
    23(34)31-28-20/h2-10,14H,
    11-13H2,1H3,(H,31,34)/t14
    -/m0/s1;
    ACJDTAHNIFCCHB-AWEZNQCLSA-N    		 C[CH]1CN(Cc2nnc(n12)c3sccn3)C(=O)c4cc(CC
    5=NNC(=O)c6ccccc56)ccc4F; CC1CN(Cc2n1c(n
    n2)c3nccs3)C(=O)c4cc(ccc4F)CC5=NNC(=O)c6
    c5cccc6; C[C@H]1CN(Cc2n1c(nn2)c3nccs3)C(
    =O)c4cc(ccc4F)CC5=NNC(=O)c6c5cccc6; C[C@
    H]1CN(Cc2nnc(n12)c3sccn3)C(=O)c4cc(CC5=N
    NC(=O)c6ccccc56)ccc4F    		 4-[[4-fluoranyl-3-[[(5~{S})-5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one
    16546 A1IFC
    CHEMBL5420649    		 2 C25 H20 F N7 O2 S InChI=1S/C25H20FN7O2S/c1-
    14-12-32(13-21-29-30-22(3
    3(14)21)24-27-8-9-36-24)2
    5(35)18-10-15(6-7-19(18)2
    6)11-20-16-4-2-3-5-17(16)
    23(34)31-28-20/h2-10,14H,
    11-13H2,1H3,(H,31,34)/t14
    -/m1/s1;
    ACJDTAHNIFCCHB-CQSZACIVSA-N    		 C[CH]1CN(Cc2nnc(n12)c3sccn3)C(=O)c4cc(CC
    5=NNC(=O)c6ccccc56)ccc4F; C[C@@H]1CN(Cc2
    n1c(nn2)c3nccs3)C(=O)c4cc(ccc4F)CC5=NNC(
    =O)c6c5cccc6; CC1CN(Cc2n1c(nn2)c3nccs3)C
    (=O)c4cc(ccc4F)CC5=NNC(=O)c6c5cccc6; C[C
    @@H]1CN(Cc2nnc(n12)c3sccn3)C(=O)c4cc(CC5
    =NNC(=O)c6ccccc56)ccc4F    		 4-[[4-fluoranyl-3-[[(5~{R})-5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one
    16547 A1IFF
    CHEMBL290216    		 20 C4 H9 N O3 InChI=1S/C4H9NO3/c5-2-3(6
    )1-4(7)8/h3,6H,1-2,5H2,(H
    ,7,8)/t3-/m1/s1;
    YQGDEPYYFWUPGO-GSVOUGTGSA-N    		 NC[CH](O)CC(O)=O; C(C(CN)O)C(=O)O; C([C@
    H](CN)O)C(=O)O; NC[C@H](O)CC(O)=O    		 (R)-amino-3-hydroxybutanoic acid;
    (R)-GABOB
    16548 A1IFH
    CHEMBL296263    		 20 C4 H9 N O3 InChI=1S/C4H9NO3/c5-2-3(6
    )1-4(7)8/h3,6H,1-2,5H2,(H
    ,7,8)/t3-/m0/s1;
    YQGDEPYYFWUPGO-VKHMYHEASA-N    		 NC[C@@H](O)CC(O)=O; C([C@@H](CN)O)C(=O)O
    ; NC[CH](O)CC(O)=O; C(C(CN)O)C(=O)O    		 (S)-amino-3-hydroxybutanoic acid;
    (S)-GABOB
    16549 A1IFI 0 C28 H26 N3 O2 InChI=1S/C28H25N3O2/c29-2
    7(28(32)33)15-26-18-30(16
    -20-9-11-22-5-1-3-7-24(22
    )13-20)19-31(26)17-21-10-
    12-23-6-2-4-8-25(23)14-21
    /h1-14,18-19,27H,15-17,29
    H2/p+1/t27-/m0/s1;
    INPXOHDCACMWLB-MHZLTWQESA-O    		 N[C@@H](Cc1c[n+](Cc2ccc3ccccc3c2)cn1Cc4c
    cc5ccccc5c4)C(O)=O; c1ccc2cc(ccc2c1)Cn3c
    [n+](cc3CC(C(=O)O)N)Cc4ccc5ccccc5c4; c1c
    cc2cc(ccc2c1)Cn3c[n+](cc3C[C@@H](C(=O)O)
    N)Cc4ccc5ccccc5c4; N[CH](Cc1c[n+](Cc2ccc
    3ccccc3c2)cn1Cc4ccc5ccccc5c4)C(O)=O    		 (2~{S})-2-azanyl-3-[1,3-bis(naphthalen-2-ylmethyl)imidazol-4-yl]propanal
    16550 A1IFJ 3 C19 H18 N6 O InChI=1S/C19H18N6O/c1-2-4
    -12(5-3-1)11-20-19-21-14-
    8-9-26-17(14)18(23-19)22-
    16-10-15(24-25-16)13-6-7-
    13/h1-5,8-10,13H,6-7,11H2
    ,(H3,20,21,22,23,24,25);
    QEFIGJOUGVJGKG-UHFFFAOYSA-N    		 c1ccc(cc1)CNc2nc3ccoc3c(n2)Nc4cc([nH]n4)
    C5CC5; C1CC1c2[nH]nc(Nc3nc(NCc4ccccc4)nc
    5ccoc35)c2    		 ~{N}4-(5-cyclopropyl-1~{H}-pyrazol-3-yl)-~{N}2-(phenylmethyl)furo[3,2-d]pyrimidine-2,4-diamine
    16551 A1IFK 8 C47 H70 N6 O11 InChI=1S/C47H70N6O11/c1-3
    2-38(28-54)48-31-46(5,59)
    47(60,63-32)40(26-33-13-9
    -7-10-14-33)51-42(56)37(2
    5-34-17-19-36(61-6)20-18-
    34)50-43(57)39(30-62-29-3
    5-15-11-8-12-16-35)49-41(
    55)27-52-21-23-53(24-22-5
    2)44(58)64-45(2,3)4/h8,11
    -12,15-20,28,32-33,37-40,
    48,59-60H,7,9-10,13-14,21
    -27,29-31H2,1-6H3,(H,49,5
    5)(H,50,57)(H,51,56)/t32-
    ,37+,38-,39+,40+,46-,47+/
    m1/s1;
    FDFHFRDWGTWFBD-WFEKHOLKSA-N    		 COc1ccc(C[CH](NC(=O)[CH](COCc2ccccc2)NC(
    =O)CN3CCN(CC3)C(=O)OC(C)(C)C)C(=O)N[CH](
    CC4CCCCC4)[C]5(O)O[CH](C)[CH](NC[C]5(C)O
    )C=O)cc1; CC1C(NCC(C(O1)(C(CC2CCCCC2)NC(
    =O)C(Cc3ccc(cc3)OC)NC(=O)C(COCc4ccccc4)N
    C(=O)CN5CCN(CC5)C(=O)OC(C)(C)C)O)(C)O)C=
    O; C[C@@H]1[C@H](NC[C@@]([C@@](O1)([C@H]
    (CC2CCCCC2)NC(=O)[C@H](Cc3ccc(cc3)OC)NC(
    =O)[C@H](COCc4ccccc4)NC(=O)CN5CCN(CC5)C(
    =O)OC(C)(C)C)O)(C)O)C=O; COc1ccc(C[C@H](
    NC(=O)[C@H](COCc2ccccc2)NC(=O)CN3CCN(CC3
    )C(=O)OC(C)(C)C)C(=O)N[C@@H](CC4CCCCC4)[
    C@]5(O)O[C@H](C)[C@H](NC[C@@]5(C)O)C=O)c
    c1    		 tert-butyl 4-[2-[[(2S)-1-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]amino]-2-oxidanylidene-ethyl]piperazine-1-carboxylate;
    epoxyketone inhibitor 13
    16552 A1IFL 12 C36 H57 N5 O10 InChI=1S/C36H57N5O10/c1-2
    4-30(22-43)37-23-35(2,47)
    36(48,51-24)31(20-25-7-5-
    4-6-8-25)40-34(46)29(19-2
    6-9-11-27(49-3)12-10-26)3
    9-33(45)28(13-16-42)38-32
    (44)21-41-14-17-50-18-15-
    41/h9-12,22,24-25,28-31,3
    7,42,47-48H,4-8,13-21,23H
    2,1-3H3,(H,38,44)(H,39,45
    )(H,40,46)/t24-,28+,29+,3
    0-,31+,35-,36+/m1/s1;
    QYIOHDOWDBWIOM-HFFQPBMXSA-N    		 COc1ccc(C[C@H](NC(=O)[C@H](CCO)NC(=O)CN2
    CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@]4(O)O[
    C@H](C)[C@H](NC[C@@]4(C)O)C=O)cc1; C[C@@
    H]1[C@H](NC[C@@]([C@@](O1)([C@H](CC2CCCC
    C2)NC(=O)[C@H](Cc3ccc(cc3)OC)NC(=O)[C@H]
    (CCO)NC(=O)CN4CCOCC4)O)(C)O)C=O; CC1C(NC
    C(C(O1)(C(CC2CCCCC2)NC(=O)C(Cc3ccc(cc3)O
    C)NC(=O)C(CCO)NC(=O)CN4CCOCC4)O)(C)O)C=O
    ; COc1ccc(C[CH](NC(=O)[CH](CCO)NC(=O)CN2
    CCOCC2)C(=O)N[CH](CC3CCCCC3)[C]4(O)O[CH]
    (C)[CH](NC[C]4(C)O)C=O)cc1    		 (2S)-N-[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]-2-(2-morpholin-4-ylethanoylamino)-4-oxidanyl-butanamide;
    epoxyketone inhibitor 42
    16553 A1IFN 1 C19 H26 F3 N2 O6 P InChI=1S/C19H26F3N2O6P/c1
    -10(2)9-14(31(28,29)30)17
    (26)24-15(11(3)4)18(27)23
    -13-7-5-12(6-8-13)16(25)1
    9(20,21)22/h5-8,10-11,14-
    15H,9H2,1-4H3,(H,23,27)(H
    ,24,26)(H2,28,29,30)/t14-
    ,15+/m1/s1;
    GKDUMYHHGNKYPT-CABCVRRESA-N    		 CC(C)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)Nc1c
    cc(cc1)C(=O)C(F)(F)F)P(=O)(O)O; CC(C)C[C
    @H](C(=O)N[C@@H](C(C)C)C(=O)Nc1ccc(cc1)C
    (=O)C(F)(F)F)[P](O)(O)=O; CC(C)CC(C(=O)N
    C(C(C)C)C(=O)Nc1ccc(cc1)C(=O)C(F)(F)F)P(
    =O)(O)O; CC(C)C[CH](C(=O)N[CH](C(C)C)C(=
    O)Nc1ccc(cc1)C(=O)C(F)(F)F)[P](O)(O)=O    		 [(2~{R})-4-methyl-1-[[(2~{S})-3-methyl-1-oxidanylidene-1-[[4-[2,2,2-tris(fluoranyl)ethanoyl]phenyl]amino]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]phosphonic acid
    16554 A1IFO 3 C20 H19 N7 O S InChI=1S/C20H19N7OS/c21-1
    8(28)13-3-1-2-11(8-13)10-
    22-20-23-14-6-7-29-17(14)
    19(25-20)24-16-9-15(26-27
    -16)12-4-5-12/h1-3,6-9,12
    H,4-5,10H2,(H2,21,28)(H3,
    22,23,24,25,26,27);
    MPJHZOCLIMYPIM-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)N)CNc2nc3ccsc3c(n2)Nc4cc
    (n[nH]4)C5CC5; NC(=O)c1cccc(CNc2nc(Nc3[n
    H]nc(c3)C4CC4)c5sccc5n2)c1    		 3-[[[4-[(3-cyclopropyl-1~{H}-pyrazol-5-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]methyl]benzamide
    16555 A1IFQ 1 C26 H24 N2 O5 InChI=1S/C26H24N2O5/c1-26
    (2)19-12-11-18(25(32)33)2
    2-23(19)20(13-21(26)31)28
    (15-5-9-17(30)10-6-15)24(
    22)27-14-3-7-16(29)8-4-14
    /h3-12,21,27,29-31H,13H2,
    1-2H3,(H,32,33)/t21-/m0/s
    1;
    UPILIIDBNLOCIT-NRFANRHFSA-N    		 CC1(c2ccc(c3c2c(n(c3Nc4ccc(cc4)O)c5ccc(c
    c5)O)CC1O)C(=O)O)C; CC1(c2ccc(c3c2c(n(c3
    Nc4ccc(cc4)O)c5ccc(cc5)O)C[C@@H]1O)C(=O)
    O)C; CC1(C)[CH](O)Cc2n(c3ccc(O)cc3)c(Nc4
    ccc(O)cc4)c5c(ccc1c25)C(O)=O; CC1(C)[C@@
    H](O)Cc2n(c3ccc(O)cc3)c(Nc4ccc(O)cc4)c5c
    (ccc1c25)C(O)=O    		 (7~{S})-1-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)amino]-6,6-dimethyl-7-oxidanyl-7,8-dihydrobenzo[cd]indole-3-carboxylic acid
    16556 A1IFR 1 C13 H16 N2 InChI=1S/C13H16N2/c1-9-5-
    4-6-12(10(9)2)11(3)13-7-1
    4-8-15-13/h4-8,11H,1-3H3,
    (H,14,15)/t11-/m1/s1;
    CUHVIMMYOGQXCV-LLVKDONJSA-N    		 Cc1cccc(c1C)[C@@H](C)c2cnc[nH]2; C[CH](c
    1[nH]cnc1)c2cccc(C)c2C; Cc1cccc(c1C)C(C)
    c2cnc[nH]2; C[C@@H](c1[nH]cnc1)c2cccc(C)
    c2C    		 5-[(1~{R})-1-(2,3-dimethylphenyl)ethyl]-1~{H}-imidazole;
    (R)-4-(1-(2,3-dimethylphenyl)ethyl)-1H-imidazole;
    Medetomidine
    16557 A1IFS 2 C17 H27 N5 O3 S InChI=1S/C17H27N5O3S/c1-1
    2-9-15(21(3)10-13-6-8-26(
    24,25)11-13)20-17(19-12)2
    2-7-4-5-14(22)16(23)18-2/
    h9,13-14H,4-8,10-11H2,1-3
    H3,(H,18,23)/t13-,14+/m1/
    s1;
    FPDVOQXTUVFQHW-KGLIPLIRSA-N    		 CNC(=O)[C@@H]1CCCN1c2nc(C)cc(n2)N(C)C[C@
    H]3CC[S](=O)(=O)C3; Cc1cc(nc(n1)N2CCCC2C
    (=O)NC)N(C)CC3CCS(=O)(=O)C3; Cc1cc(nc(n1
    )N2CCC[C@H]2C(=O)NC)N(C)C[C@H]3CCS(=O)(=
    O)C3; CNC(=O)[CH]1CCCN1c2nc(C)cc(n2)N(C)
    C[CH]3CC[S](=O)(=O)C3    		 (2S)-1-[4-[[(3R)-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-N-methyl-pyrrolidine-2-carboxamide
    16558 A1IFT 1 C45 H62 N6 O12 InChI=1S/C45H62N6O12/c1-2
    1-36-24(10-13-32(56)57)41
    (3,4)28(49-36)18-27-23(9-
    12-31(54)55)43(6,19-29(46
    )52)39(48-27)22(2)37-25(1
    1-14-33(58)59)44(7,20-30(
    47)53)45(8,51-37)40-26(17
    -35(62)63)42(5,38(21)50-4
    0)16-15-34(60)61/h18,23-2
    6,40,48H,9-17,19-20H2,1-8
    H3,(H2,46,52)(H2,47,53)(H
    ,54,55)(H,56,57)(H,58,59)
    (H,60,61)(H,62,63)/b27-18
    -,36-21-,39-22-/t23-,24-,
    25-,26+,40-,42-,43+,44+,4
    5+/m1/s1;
    ZGGWTIPDUOTHRA-NREUJTCUSA-N    		 C\C1=C2\N\C(=C/C3=NC(=C(C)\C4=N[C@H]([C@
    H](CC(O)=O)[C@@]4(C)CCC(O)=O)[C@]5(C)N=C
    1[C@@H](CCC(O)=O)[C@]5(C)CC(N)=O)/[C@@H]
    (CCC(O)=O)C3(C)C)[C@@H](CCC(O)=O)[C@]2(C
    )CC(N)=O; CC1=C2C(C(C(=N2)C=C3C(C(C(=C(C
    4=NC(C5C(C(C1=N5)(C)CCC(=O)O)CC(=O)O)(C(
    C4CCC(=O)O)(C)CC(=O)N)C)C)N3)(C)CC(=O)N)
    CCC(=O)O)(C)C)CCC(=O)O; C/C/1=C/2\[C@@](
    [C@@H](/C(=C/C3=N/C(=C(\C4=N[C@H]([C@@H]
    ([C@@]4(C)CCC(=O)O)CC(=O)O)[C@]5([C@@]([
    C@@H](C1=N5)CCC(=O)O)(C)CC(=O)N)C)/C)/[C
    @H](C3(C)C)CCC(=O)O)/N2)CCC(=O)O)(C)CC(=
    O)N; CC1=C2NC(=CC3=NC(=C(C)C4=N[CH]([CH]
    (CC(O)=O)[C]4(C)CCC(O)=O)[C]5(C)N=C1[CH]
    (CCC(O)=O)[C]5(C)CC(N)=O)[CH](CCC(O)=O)C
    3(C)C)[CH](CCC(O)=O)[C]2(C)CC(N)=O    		 Hydrogenobyrinic acid a,c-diamide;
    3-[(1~{R},2~{S},3~{S},5~{Z},7~{S},8~{S},9~{Z},13~{S},14~{Z},17~{R},18~{R},19~{R})-2,7-bis(2-azanyl-2-oxidanylidene-ethyl)-18-(2-hydroxy-2-oxoethyl)-3,13,17-tris(3-hydroxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid
    16559 A1IFV 1 C27 H43 O5 P InChI=1S/C27H43O5P/c1-18(
    7-6-14-25(2,3)32-33(29,30
    )31)22-10-11-23-21-9-8-19
    -17-20(28)12-15-26(19,4)2
    4(21)13-16-27(22,23)5/h12
    ,15,17-18,21-24H,6-11,13-
    14,16H2,1-5H3,(H2,29,30,3
    1)/t18-,21+,22+,23-,24-,2
    6+,27-/m1/s1;
    RFQPJWWPOPQIKE-GMOBVCPASA-N    		 C[CH](CCCC(C)(C)O[P](O)(O)=O)[CH]1CC[CH]
    2[CH]3CCC4=CC(=O)C=C[C]4(C)[CH]3CC[C]12C
    ; C[C@H](CCCC(C)(C)O[P](O)(O)=O)[C@@H]1C
    C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@
    @H]3CC[C@]12C; CC(CCCC(C)(C)OP(=O)(O)O)C
    1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C; C[C@
    H](CCCC(C)(C)OP(=O)(O)O)[C@@H]1CC[C@H]2[
    C@@]1(CC[C@@H]3[C@H]2CCC4=CC(=O)C=C[C@]3
    4C)C    		 [(6~{R})-6-[(8~{S},9~{R},10~{R},13~{R},14~{R},17~{S})-10,13-dimethyl-3-oxidanylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptan-2-yl] dihydrogen phosphate
    16560 A1IFX 1 C7 H18 B N2 O5 InChI=1S/C7H18BN2O5/c9-4-
    5(6(10)7(11)12)2-1-3-8(13
    ,14)15/h5-6,13-15H,1-4,9-
    10H2,(H,11,12)/t5-,6-/m0/
    s1;
    YMMHYLNSFFXXCS-WDSKDSINSA-N    		 NC[CH](CCC[B](O)(O)O)[CH](N)C(O)=O; B(CC
    C[C@@H](CN)[C@@H](C(=O)O)N)(O)(O)O; B(CC
    CC(CN)C(C(=O)O)N)(O)(O)O; NC[C@H](CCC[B]
    (O)(O)O)[C@H](N)C(O)=O    		 [(4~{S},5~{S})-4-(aminomethyl)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]-$l^{3}-oxidanyl-bis(oxidanyl)boron
    16561 A1IFY 1 C19 H26 N3 O5 P InChI=1S/C19H26N3O5P/c1-1
    2(2)9-17(28(24,25)26)19(2
    3)22-15-10-20-18(21-11-15
    )14-5-7-16(8-6-14)27-13(3
    )4/h5-8,10-13,17H,9H2,1-4
    H3,(H,22,23)(H2,24,25,26)
    /t17-/m1/s1;
    JJVIBWXWISWCGX-QGZVFWFLSA-N    		 CC(C)C[C@H](C(=O)Nc1cnc(nc1)c2ccc(OC(C)C
    )cc2)[P](O)(O)=O; CC(C)C[CH](C(=O)Nc1cnc
    (nc1)c2ccc(OC(C)C)cc2)[P](O)(O)=O; CC(C)
    CC(C(=O)Nc1cnc(nc1)c2ccc(cc2)OC(C)C)P(=O
    )(O)O; CC(C)C[C@H](C(=O)Nc1cnc(nc1)c2ccc
    (cc2)OC(C)C)P(=O)(O)O    		 [(2~{R})-4-methyl-1-oxidanylidene-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid
    16562 A1IFZ 1 C18 H21 Cl2 N2 O6 P S InChI=1S/C18H21Cl2N2O6PS/
    c1-11(2)9-17(29(24,25)26)
    18(23)21-12-3-5-13(6-4-12
    )22-30(27,28)14-7-8-15(19
    )16(20)10-14/h3-8,10-11,1
    7,22H,9H2,1-2H3,(H,21,23)
    (H2,24,25,26)/t17-/m1/s1;
    FQSZLJVYRJLSFT-QGZVFWFLSA-N    		 CC(C)CC(C(=O)Nc1ccc(cc1)NS(=O)(=O)c2ccc(
    c(c2)Cl)Cl)P(=O)(O)O; CC(C)C[CH](C(=O)Nc
    1ccc(N[S](=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)[P
    ](O)(O)=O; CC(C)C[C@H](C(=O)Nc1ccc(cc1)N
    S(=O)(=O)c2ccc(c(c2)Cl)Cl)P(=O)(O)O; CC(
    C)C[C@H](C(=O)Nc1ccc(N[S](=O)(=O)c2ccc(C
    l)c(Cl)c2)cc1)[P](O)(O)=O    		 [(2~{R})-1-[[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid
    16563 A1IG0 1 C33 H33 F N8 O5 S2 InChI=1S/C33H33FN8O5S2/c1
    -40(32-37-27(19-48-32)20-
    5-8-23(34)9-6-20)31-26(4-
    3-15-35-30(43)22-7-10-25-
    28(18-22)47-33(44)38-25)3
    6-29-12-11-24(39-42(29)31
    )21-13-16-41(17-14-21)49(
    2,45)46/h5-12,18-19,21H,3
    -4,13-17H2,1-2H3,(H,35,43
    )(H,38,44);
    WEWIOVRRMFIOFU-UHFFFAOYSA-N    		 CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CC
    CNC(=O)c5ccc6NC(=O)Oc6c5)C7CCN(CC7)[S](C
    )(=O)=O; CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(
    =O)(=O)C)CCCNC(=O)c4ccc5c(c4)OC(=O)N5)c6
    nc(cs6)c7ccc(cc7)F    		 N-(3-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)propyl)-2-oxo-2,3-dihydrobenzo[d]oxazole-6-carboxamide;
    N-[3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propyl]-2-oxidanylidene-3H-1,3-benzoxazole-6-carboxamide
    16564 A1IG1
    CHEMBL5876085    		 1 C25 H26 F N7 O2 S2 InChI=1S/C25H26FN7O2S2/c1
    -31(25-29-22(16-36-25)17-
    5-7-19(26)8-6-17)24-21(4-
    3-13-27)28-23-10-9-20(30-
    33(23)24)18-11-14-32(15-1
    2-18)37(2,34)35/h5-10,16,
    18H,3-4,11-12,14-15H2,1-2
    H3;
    SQKAFRWZJQNOTL-UHFFFAOYSA-N    		 CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CC
    C#N)C5CCN(CC5)[S](C)(=O)=O; CN(c1c(nc2n1
    nc(cc2)C3CCN(CC3)S(=O)(=O)C)CCC#N)c4nc(c
    s4)c5ccc(cc5)F    		 3-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)propanenitrile;
    3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile
    16565 A1IG2 1 C36 H42 F N9 O16 P2 InChI=1S/C36H42FN9O16P2/c
    1-15-7-20-21(8-16(15)2)46
    -25(49)9-19(17-3-5-18(37)
    6-4-17)36(46)33(42-35(54)
    43-34(36)53)44(20)10-22(4
    7)27(50)23(48)11-59-63(55
    ,56)62-64(57,58)60-12-24-
    28(51)29(52)32(61-24)45-1
    4-41-26-30(38)39-13-40-31
    (26)45/h3-8,13-14,19,22-2
    5,27-29,32,47-52H,9-12H2,
    1-2H3,(H,55,56)(H,57,58)(
    H2,38,39,40)(H,43,53,54)/
    t19-,22+,23-,24-,25-,27+,
    28-,29-,32-,36+/m1/s1;
    ZNKUNMGRWGUSQA-LHVNJQMSSA-N    		 Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O
    )(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[
    C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)
    [C@]67[C@H](C[C@@H](O)N7c2cc1C)c8ccc(F)c
    c8; Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=
    C4N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(
    O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8ccc(cc8)F)
    O; Cc1cc2c(cc1C)N3[C@@H](C[C@@H]([C@]34C
    (=O)NC(=O)N=C4N2C[C@@H]([C@@H]([C@@H](CO
    P(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C
    @@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8ccc(c
    c8)F)O; Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO
    [P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O
    )[CH]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)
    [C]67[CH](C[CH](O)N7c2cc1C)c8ccc(F)cc8    		 Bomedemstat FAD adduct
    16566 A1IG3 1 C26 H31 N3 O3 InChI=1S/C26H31N3O3/c30-2
    4-18-32-23-13-16-29(17-22
    (23)27-24)26(31)28-14-11-
    21(12-15-28)25(19-7-3-1-4
    -8-19)20-9-5-2-6-10-20/h1
    -10,21-23,25H,11-18H2,(H,
    27,30);
    ARSYSYCENXVYHJ-UHFFFAOYSA-N    		 c1ccc(cc1)C(c2ccccc2)C3CCN(CC3)C(=O)N4CC
    C5C(C4)NC(=O)CO5; O=C1CO[CH]2CCN(C[CH]2N
    1)C(=O)N3CCC(CC3)C(c4ccccc4)c5ccccc5; O=
    C1CO[C@H]2CCN(C[C@H]2N1)C(=O)N3CCC(CC3)C
    (c4ccccc4)c5ccccc5; c1ccc(cc1)C(c2ccccc2
    )C3CCN(CC3)C(=O)N4CC[C@H]5[C@@H](C4)NC(=
    O)CO5    		 (4aR,8aS)-6-[4-(diphenylmethyl)piperidin-1-yl]carbonyl-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;
    (4aS,8aR)-6-(4-benzhydrylpiperidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
    16567 A1IG4 1 C4 H8 InChI=1S/C4H8/c1-3-4-2/h3
    -4H,1-2H3/b4-3+;
    IAQRGUVFOMOMEM-ONEGZZNKSA-N    		 C/C=C/C; C\C=C\C; CC=CC (E)-but-2-ene
    16568 A1IG5 1 C32 H31 F N8 O5 S2 InChI=1S/C32H31FN8O5S2/c1
    -39(31-36-26(18-47-31)19-
    3-5-21(33)6-4-19)30-25(10
    -12-29(42)34-22-7-8-24-27
    (17-22)46-32(43)37-24)35-
    28-11-9-23(38-41(28)30)20
    -13-15-40(16-14-20)48(2,4
    4)45/h3-9,11,17-18,20H,10
    ,12-16H2,1-2H3,(H,34,42)(
    H,37,43);
    MVJGOHXOHATEJY-UHFFFAOYSA-N    		 CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C)
    CCC(=O)Nc4ccc5c(c4)OC(=O)N5)c6nc(cs6)c7c
    cc(cc7)F; CN(c1scc(n1)c2ccc(F)cc2)c3n4nc
    (ccc4nc3CCC(=O)Nc5ccc6NC(=O)Oc6c5)C7CCN(
    CC7)[S](C)(=O)=O    		 3-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)-N-(2-oxo-2,3-dihydrobenzo[d]oxazol-6-yl)propenamide;
    3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]-N-(2-oxidanylidene-3H-1,3-benzoxazol-6-yl)propanamide
    16569 A1IG6 2 C25 H30 F N9 O InChI=1S/C25H30FN9O/c1-3-
    24(36)32-20-10-19(18(26)9
    -21(20)34-8-4-5-17(14-34)
    28-2)31-22-11-23(30-16-6-
    7-16)35-25(33-22)15(12-27
    )13-29-35/h9-11,13,16-17,
    28,30H,3-8,14H2,1-2H3,(H,
    31,33)(H,32,36)/t17-/m0/s
    1;
    OGORXCIJCPHAET-KRWDZBQOSA-N    		 CCC(=O)Nc1cc(c(cc1N2CCCC(C2)NC)F)Nc3cc(n
    4c(n3)c(cn4)C#N)NC5CC5; CCC(=O)Nc1cc(c(c
    c1N2CCC[C@@H](C2)NC)F)Nc3cc(n4c(n3)c(cn4
    )C#N)NC5CC5; CCC(=O)Nc1cc(Nc2cc(NC3CC3)n
    4ncc(C#N)c4n2)c(F)cc1N5CCC[C@@H](C5)NC;
    CCC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2
    )c(F)cc1N5CCC[CH](C5)NC    		 ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluoranyl-2-[(3~{S})-3-(methylamino)piperidin-1-yl]phenyl]propanamide;
    7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
    16570 A1IG7 0 C5 H9 N O InChI=1S/C5H9NO/c1-4-2-3-
    5(7)6-4/h4H,2-3H2,1H3,(H,
    6,7)/t4-/m0/s1;
    YVIVRJLWYJGJTJ-BYPYZUCNSA-N    		 CC1CCC(=O)N1; C[CH]1CCC(=O)N1; C[C@H]1CC
    C(=O)N1    		 (5~{S})-5-methylpyrrolidin-2-one
    16571 A1IG8 2 C14 H14 Fe N2 O3 S2 InChI=1S/C14H16N2O3S2.Fe/
    c1-16-10(14(18)19)7-21-13
    (16)9-6-20-12(15-9)8-4-2-
    3-5-11(8)17;/h2-5,9-10,13
    ,17H,6-7H2,1H3,(H,18,19);
    /q;+5/p-2/t9-,10-,13+;/m0
    ./s1;
    HWRIECVKLKDJBT-VWKQLAEWSA-L    		 C[N]12[C@H]3CS[C@@H]1[C@@H]4CSC5=[N]4[Fe
    +3]2(Oc6c5cccc6)OC3=O; CN1[C@H]2CS[C@@H]
    1[C@@H]3CSC(=N3)c4ccccc4O[Fe+3]OC2=O; C[
    N]12C3CSC1C4CSC5=[N]4[Fe+3]2(Oc6c5cccc6)
    OC3=O; CN1[CH]2CS[CH]1[CH]3CSC(=N3)c4ccc
    cc4O[Fe+3]OC2=O    		 Pyochelin Fe(III) isomer;
    (2R,4R)-2-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid;
    iron
    16572 A1IGA
    CHEMBL899    		 1 C16 H14 F3 N3 O S InChI=1S/C16H14F3N3OS/c1-
    10-13(20-7-6-14(10)23-9-1
    6(17,18)19)8-24-15-21-11-
    4-2-3-5-12(11)22-15/h2-7H
    ,8-9H2,1H3,(H,21,22);
    CCHLMSUZHFPSFC-UHFFFAOYSA-N    		 Cc1c(ccnc1CSc2[nH]c3ccccc3n2)OCC(F)(F)F;
    Cc1c(CSc2[nH]c3ccccc3n2)nccc1OCC(F)(F)F    		 Lansoprazole sulfide;
    2-[[3-methyl-4-[2,2,2-tris(fluoranyl)ethoxy]pyridin-2-yl]methylsulfanyl]-1H-benzimidazole
    16573 A1IGB 1 C14 H27 N2 O4 InChI=1S/C14H26N2O4/c1-2-
    3-4-7-15-14(20)11-13(19)1
    2(18)10-9(17)6-5-8-16(10)
    11/h9-13,17-19H,2-8H2,1H3
    ,(H,15,20)/p+1/t9-,10-,11
    +,12+,13-/m1/s1;
    SVMAJDSAUQKGEG-NAWOPXAZSA-O    		 CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H]2[NH
    +]1CCC[C@H]2O)O)O; CCCCCNC(=O)C1C(C(C2[N
    H+]1CCCC2O)O)O; CCCCCNC(=O)[CH]1[CH](O)[
    CH](O)[CH]2[CH](O)CCC[NH+]12; CCCCCNC(=O
    )[C@@H]1[C@@H](O)[C@@H](O)[C@H]2[C@H](O)
    CCC[NH+]12    		 amide modified swainsonine-configured alkyl indolizidine;
    (1S,2R,3S,8R,8aR)-1,2,8-tris(oxidanyl)-N-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-3-carboxamide
    16574 A1IGC 1 C15 H29 N O3 InChI=1S/C15H29NO3/c1-2-3
    -4-5-6-8-11-14(18)15(19)1
    3-12(17)9-7-10-16(11)13/h
    11-15,17-19H,2-10H2,1H3/t
    11?,12-,13-,14-,15+/m1/s1;
    WTMDVWSZYWIVEZ-CVFKAICRSA-N    		 CCCCCCC[C@H]1[C@@H](O)[C@@H](O)[C@H]2[C@
    H](O)CCCN12; CCCCCCCC1[C@H]([C@H]([C@@H]
    2N1CCC[C@H]2O)O)O; CCCCCCCC1C(C(C2N1CCCC
    2O)O)O; CCCCCCC[CH]1[CH](O)[CH](O)[CH]2[
    CH](O)CCCN12    		 swainsonine-configured alkyl indolizidine;
    (1S,2R,8R,8aR)-3-heptyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
    16575 A1IGD 1 C6 H3 I N2 O4 InChI=1S/C6H3IN2O4/c7-5-2
    -1-4(8(10)11)3-6(5)9(12)1
    3/h1-3H;
    FXMKXMJLXRTQSW-UHFFFAOYSA-N    		 c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])I; [
    O-][N+](=O)c1ccc(I)c(c1)[N+]([O-])=O    		 2,4-dinitroiodobenzene;
    1-iodanyl-2,4-dinitro-benzene
    16576 A1IGE 1 C19 H19 N3 O3 InChI=1S/C19H19N3O3/c1-11
    -8-14-15(9-12(11)2)21-18-
    19(24,17(14)23)5-7-22(18)
    13-4-6-20-16(10-13)25-3/h
    4,6,8-10,24H,5,7H2,1-3H3/
    t19-/m1/s1;
    DUDYNUXUMAKUPK-LJQANCHMSA-N    		 COc1cc(ccn1)N2CC[C]3(O)C(=O)c4cc(C)c(C)c
    c4N=C23; Cc1cc2c(cc1C)N=C3C(C2=O)(CCN3c4
    ccnc(c4)OC)O; Cc1cc2c(cc1C)N=C3[C@](C2=O
    )(CCN3c4ccnc(c4)OC)O; COc1cc(ccn1)N2CC[C
    @@]3(O)C(=O)c4cc(C)c(C)cc4N=C23    		 (3~{a}~{S})-1-(2-methoxypyridin-4-yl)-6,7-dimethyl-3~{a}-oxidanyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
    16577 A1IGF 1 C17 H15 Br N2 InChI=1S/C17H15BrN2/c1-12
    -3-6-14(7-4-12)17-19-9-10
    -20(17)15-8-5-13(2)16(18)
    11-15/h3-11H,1-2H3;
    GSACSAPWSDWAAW-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2nccn2c3ccc(c(c3)Br)C; Cc1cc
    c(cc1)c2nccn2c3ccc(C)c(Br)c3    		 1-(3-bromanyl-4-methyl-phenyl)-2-(4-methylphenyl)imidazole
    16578 A1IGH 1 C22 H19 Br N2 O2 InChI=1S/C22H19BrN2O2/c1-
    15-6-9-17(14-19(15)23)25-
    21-5-3-2-4-20(21)24-22(25
    )16-7-10-18(11-8-16)27-13
    -12-26/h2-11,14,26H,12-13
    H2,1H3;
    ASLBIRURTVYUDA-UHFFFAOYSA-N    		 Cc1ccc(cc1Br)n2c3ccccc3nc2c4ccc(cc4)OCCO
    ; Cc1ccc(cc1Br)n2c3ccccc3nc2c4ccc(OCCO)c
    c4    		 2-[4-[1-(3-bromanyl-4-methyl-phenyl)benzimidazol-2-yl]phenoxy]ethanol
    16579 A1IGI 0 C9 H11 N O2 InChI=1S/C9H11NO2/c1-10(2
    )9(12)7-4-3-5-8(11)6-7/h3
    -6,11H,1-2H3;
    TULKODADVOEVTR-UHFFFAOYSA-N    		 CN(C)C(=O)c1cccc(O)c1; CN(C)C(=O)c1cccc(
    c1)O    		 N,N-dimethyl-3-oxidanyl-benzamide
    16580 A1IGJ
    CHEMBL1688206    		 4 C6 H9 N3 InChI=1S/C6H9N3/c1-2-4-9-
    5-7-8-6(9)3-1/h5H,1-4H2;
    MKOIWLVTFRQTJW-UHFFFAOYSA-N    		 c1nnc2n1CCCC2; C1CCc2nncn2C1 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
    16581 A1IGK
    CHEMBL275261    		 2 C8 H9 N O InChI=1S/C8H9NO/c1-9-8(10
    )7-5-3-2-4-6-7/h2-6H,1H3,
    (H,9,10);
    NCCHARWOCKOHIH-UHFFFAOYSA-N    		 CNC(=O)c1ccccc1 N-methylbenzamide
    16582 A1IGL 1 C9 H9 N O2 InChI=1S/C9H9NO2/c11-9-10
    -8(6-12-9)7-4-2-1-3-5-7/h
    1-5,8H,6H2,(H,10,11)/t8-/
    m0/s1;
    QDMNNMIOWVJVLY-QMMMGPOBSA-N    		 O=C1N[CH](CO1)c2ccccc2; c1ccc(cc1)[C@@H]
    2COC(=O)N2; c1ccc(cc1)C2COC(=O)N2; O=C1N
    [C@@H](CO1)c2ccccc2    		 (4R)-4-phenyl-1,3-oxazolidin-2-one
    16583 A1IGM 2 C6 H8 N2 O InChI=1S/C6H8N2O/c1-8-4-2
    -3-5(8)6(7)9/h2-4H,1H3,(H
    2,7,9);
    FLJBIGAZJFDVTC-UHFFFAOYSA-N    		 Cn1cccc1C(=O)N; Cn1cccc1C(N)=O 1-methylpyrrole-2-carboxamide
    16584 A1IGN 3 C9 H12 N2 O InChI=1S/C9H12N2O/c1-11(9
    (10)12)7-8-5-3-2-4-6-8/h2
    -6H,7H2,1H3,(H2,10,12);
    KDLKRQZILLTMDF-UHFFFAOYSA-N    		 CN(Cc1ccccc1)C(=O)N; CN(Cc1ccccc1)C(N)=O 1-methyl-1-(phenylmethyl)urea
    16585 A1IGO
    CHEMBL3792651    		 1 C11 H9 N O S InChI=1S/C11H9NOS/c12-11(
    13)10-9(6-7-14-10)8-4-2-1
    -3-5-8/h1-7H,(H2,12,13);
    SFIDPJRHRJFVLK-UHFFFAOYSA-N    		 NC(=O)c1sccc1c2ccccc2; c1ccc(cc1)c2ccsc2
    C(=O)N    		 3-phenylthiophene-2-carboxamide
    16586 A1IGP
    CHEMBL4526663    		 2 C10 H11 N O2 InChI=1S/C10H11NO2/c12-9-
    6-11(7-9)10(13)8-4-2-1-3-
    5-8/h1-5,9,12H,6-7H2;
    MQPNDHHRMVRTCE-UHFFFAOYSA-N    		 OC1CN(C1)C(=O)c2ccccc2; c1ccc(cc1)C(=O)N
    2CC(C2)O    		 (3-oxidanylazetidin-1-yl)-phenyl-methanone
    16587 A1IGQ 3 C9 H11 N O2 S InChI=1S/C9H11NO2S/c11-13
    (12)7-9(6-10-13)8-4-2-1-3
    -5-8/h1-5,9-10H,6-7H2/t9-
    /m0/s1;
    CAGITIWEIXFGFH-VIFPVBQESA-N    		 c1ccc(cc1)C2CNS(=O)(=O)C2; c1ccc(cc1)[C@
    @H]2CNS(=O)(=O)C2; O=[S]1(=O)C[CH](CN1)c
    2ccccc2; O=[S]1(=O)C[C@@H](CN1)c2ccccc2    		 (4R)-4-phenyl-1,2-thiazolidine 1,1-dioxide
    16588 A1IGR
    CHEMBL379099    		 1 C9 H8 N2 O InChI=1S/C9H8N2O/c10-9(12
    )7-5-11-8-4-2-1-3-6(7)8/h
    1-5,11H,(H2,10,12);
    LSGKMZLPZFPAIN-UHFFFAOYSA-N    		 NC(=O)c1c[nH]c2ccccc12; c1ccc2c(c1)c(c[n
    H]2)C(=O)N    		 1H-indole-3-carboxamide
    16589 A1IGS 0 C9 H10 N2 O InChI=1S/C9H10N2O/c12-9-5
    -8(6-11-9)7-1-3-10-4-2-7/
    h1-4,8H,5-6H2,(H,11,12);
    NGECHVBQXAJIFW-UHFFFAOYSA-N    		 c1cnccc1[C@H]2CC(=O)NC2; c1cnccc1C2CC(=O
    )NC2; O=C1C[C@@H](CN1)c2ccncc2; O=C1C[CH
    ](CN1)c2ccncc2    		 (4R)-4-pyridin-4-ylpyrrolidin-2-one
    16590 A1IGT 2 C9 H10 N2 O InChI=1S/C9H10N2O/c12-9-5
    -8(6-11-9)7-1-3-10-4-2-7/
    h1-4,8H,5-6H2,(H,11,12)/t
    8-/m1/s1;
    NGECHVBQXAJIFW-MRVPVSSYSA-N    		 c1cnccc1C2CC(=O)NC2; O=C1C[C@H](CN1)c2cc
    ncc2; c1cnccc1[C@@H]2CC(=O)NC2; O=C1C[CH
    ](CN1)c2ccncc2    		 (4S)-4-pyridin-4-ylpyrrolidin-2-one
    16591 A1IGV 1 C29 H46 O3 InChI=1S/C29H46O3/c1-19(1
    3-15-28(4,5)32)16-20(2)25
    -11-12-26-22(8-7-14-29(25
    ,26)6)9-10-23-17-24(30)18
    -27(31)21(23)3/h9-10,20,2
    4-27,30-32H,1,3,7-8,11-18
    H2,2,4-6H3/b22-9+,23-10-/
    t20-,24+,25-,26+,27+,29-/
    m1/s1;
    LVXRHQNFZLEICU-LIOGGTHJSA-N    		 C[C@@H](CC(=C)CCC(C)(C)O)[C@H]1CC[C@@H]\
    2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3
    =C)O)O)C; C[C@@H](CC(=C)CCC(C)(C)O)[C@H]
    1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O
    )C[C@H](O)C/3=C; C[CH](CC(=C)CCC(C)(C)O)
    [CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[
    CH](O)C3=C; CC(CC(=C)CCC(C)(C)O)C1CCC2C1
    (CCCC2=CC=C3CC(CC(C3=C)O)O)C    		 (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{S})-7-methyl-4-methylidene-7-oxidanyl-octan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
    16592 A1IGW 4 C29 H24 Cl F3 N6 O5 InChI=1S/C29H24ClF3N6O5/c
    1-37-25-24(26(41)38(28(37
    )42)14-5-15-40)39(17-18-8
    -10-19(30)11-9-18)27(34-2
    5)43-21-12-13-22(23(16-21
    )44-29(31,32)33)36-35-20-
    6-3-2-4-7-20/h2-4,6-13,16
    ,40H,5,14-15,17H2,1H3/b36
    -35+;
    RLPPTOPHMTXQKJ-ULDVOPSXSA-N    		 CN1c2c(n(c(n2)Oc3ccc(c(c3)OC(F)(F)F)/N=N
    /c4ccccc4)Cc5ccc(cc5)Cl)C(=O)N(C1=O)CCCO
    ; CN1c2c(n(c(n2)Oc3ccc(c(c3)OC(F)(F)F)N=
    Nc4ccccc4)Cc5ccc(cc5)Cl)C(=O)N(C1=O)CCCO
    ; CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)
    c(Oc4ccc(N=Nc5ccccc5)c(OC(F)(F)F)c4)nc12    		 (E)-7-(4-chlorobenzyl)-1-(3-hydroxypropyl)-3-methyl-8-(4-(phenyldiazenyl)-3-(trifluoromethoxy)phenoxy)-3,7-dihydro-1H-purine-2,6-dione;
    7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[4-[(~{E})-phenyldiazenyl]-3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
    16593 A1IGX 1 C14 H15 N5 InChI=1S/C14H15N5/c1-11-1
    6-17-14-8-7-13(18-19(11)1
    4)15-10-9-12-5-3-2-4-6-12
    /h2-8H,9-10H2,1H3,(H,15,1
    8);
    PVZFGNSODNZOQM-UHFFFAOYSA-N    		 Cc1nnc2ccc(NCCc3ccccc3)nn12; Cc1nnc2n1nc
    (cc2)NCCc3ccccc3    		 3-methyl-~{N}-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
    16594 A1IGY 6 C29 H24 Cl F3 N6 O5 InChI=1S/C29H24ClF3N6O5/c
    1-37-25-24(26(41)38(28(37
    )42)14-5-15-40)39(17-18-8
    -10-19(30)11-9-18)27(34-2
    5)43-21-12-13-22(23(16-21
    )44-29(31,32)33)36-35-20-
    6-3-2-4-7-20/h2-4,6-13,16
    ,40H,5,14-15,17H2,1H3/b36
    -35-;
    RLPPTOPHMTXQKJ-KXYMVQBMSA-N    		 CN1c2c(n(c(n2)Oc3ccc(c(c3)OC(F)(F)F)N=Nc
    4ccccc4)Cc5ccc(cc5)Cl)C(=O)N(C1=O)CCCO;
    CN1c2c(n(c(n2)Oc3ccc(c(c3)OC(F)(F)F)/N=N
    \c4ccccc4)Cc5ccc(cc5)Cl)C(=O)N(C1=O)CCCO
    ; CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)
    c(Oc4ccc(N=Nc5ccccc5)c(OC(F)(F)F)c4)nc12    		 (Z)-7-(4-chlorobenzyl)-1-(3-hydroxypropyl)-3-methyl-8-(4-(phenyldiazenyl)-3-(trifluoromethoxy)phenoxy)-3,7-dihydro-1H-purine-2,6-dione;
    7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[4-[(~{Z})-phenyldiazenyl]-3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
    16595 A1IGZ 1 C32 H31 F N8 O5 S2 InChI=1S/C32H31FN8O5S2/c1
    -39(31-36-26(18-47-31)19-
    3-6-22(33)7-4-19)30-25(11
    -14-34-29(42)21-5-8-24-27
    (17-21)46-32(43)37-24)35-
    28-10-9-23(38-41(28)30)20
    -12-15-40(16-13-20)48(2,4
    4)45/h3-10,17-18,20H,11-1
    6H2,1-2H3,(H,34,42)(H,37,
    43);
    YJBSAZQFGYWOAC-UHFFFAOYSA-N    		 CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C)
    CCNC(=O)c4ccc5c(c4)OC(=O)N5)c6nc(cs6)c7c
    cc(cc7)F; CN(c1scc(n1)c2ccc(F)cc2)c3n4nc
    (ccc4nc3CCNC(=O)c5ccc6NC(=O)Oc6c5)C7CCN(
    CC7)[S](C)(=O)=O    		 N-(2-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)ethyl)-2-oxo-2,3-dihydrobenzo[d]oxazole-6-carboxamide;
    N-[2-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-oxidanylidene-3H-1,3-benzoxazole-6-carboxamide
    16596 A1IH0 1 C24 H24 Cl F N2 O2 InChI=1S/C24H24ClFN2O2/c2
    5-20-10-9-19(17-21(20)26)
    28-23(30)7-4-12-24(28)13-
    15-27(16-14-24)22(29)11-8
    -18-5-2-1-3-6-18/h1-3,5-6
    ,8-11,17H,4,7,12-16H2/b11
    -8+;
    QOKKDKNMZGDVHI-DHZHZOJOSA-N    		 c1ccc(cc1)C=CC(=O)N2CCC3(CCCC(=O)N3c4ccc
    (c(c4)F)Cl)CC2; Fc1cc(ccc1Cl)N2C(=O)CCCC
    23CCN(CC3)C(=O)C=Cc4ccccc4; c1ccc(cc1)/C
    =C/C(=O)N2CCC3(CCCC(=O)N3c4ccc(c(c4)F)Cl
    )CC2; Fc1cc(ccc1Cl)N2C(=O)CCCC23CCN(CC3)
    C(=O)\C=C\c4ccccc4    		 1-(4-chloranyl-3-fluoranyl-phenyl)-9-[(~{E})-3-phenylprop-2-enoyl]-1,9-diazaspiro[5.5]undecan-2-one
    16597 A1IH1 1 C13 H9 Cl N2 O4 S2 InChI=1S/C13H9ClN2O4S2/c1
    4-9-5-6-10(18)11-12(9)21-
    13(15-11)16-22(19,20)8-3-
    1-7(17)2-4-8/h1-6,17-18H,
    (H,15,16);
    KPHGIIMQIYEPEU-UHFFFAOYSA-N    		 c1cc(ccc1O)S(=O)(=O)Nc2nc3c(ccc(c3s2)Cl)
    O; Oc1ccc(cc1)[S](=O)(=O)Nc2sc3c(Cl)ccc(
    O)c3n2    		 N-(7-chloro-4-hydroxybenzo[d]thiazol-2-yl)-4-hydroxybenzenesulfonamide;
    N-(7-chloro-4-hydroxybenzo[d]thiazol-2-yl)-4-hydroxybenzenesulfonamide
    16598 A1IH2 1 C27 H22 O12 InChI=1S/C27H22O12/c28-16
    -5-1-14(9-18(16)30)11-22(
    26(33)34)37-23(32)8-3-13-
    2-7-20-21(10-13)39-24(25(
    38-20)27(35)36)15-4-6-17(
    29)19(31)12-15/h1-10,12,2
    2,24-25,28-31H,11H2,(H,33
    ,34)(H,35,36)/b8-3+/t22-,
    24+,25+/m1/s1;
    OYJXZGLYUDCECY-RXYMDKBQSA-N    		 c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c2ccc
    3c(c2)O[C@H]([C@H](O3)C(=O)O)c4ccc(c(c4)
    O)O)O)O; OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC
    (=O)\C=C\c2ccc3O[C@@H]([C@@H](Oc3c2)c4cc
    c(O)c(O)c4)C(O)=O; c1cc(c(cc1CC(C(=O)O)O
    C(=O)C=Cc2ccc3c(c2)OC(C(O3)C(=O)O)c4ccc(
    c(c4)O)O)O)O; OC(=O)[CH](Cc1ccc(O)c(O)c1
    )OC(=O)C=Cc2ccc3O[CH]([CH](Oc3c2)c4ccc(O
    )c(O)c4)C(O)=O    		 Salvianolic acid P;
    (2~{S},3~{S})-3-[3,4-bis(oxidanyl)phenyl]-6-[(~{E})-3-[(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]oxy-3-oxidanylidene-prop-1-enyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
    16599 A1IH3 0 C5 H5 I N2 O2 S InChI=1S/C5H5IN2O2S/c1-11
    (9,10)5-7-2-4(6)3-8-5/h2-
    3H,1H3;
    HFGWJMJTMDNNIT-UHFFFAOYSA-N    		 C[S](=O)(=O)c1ncc(I)cn1; CS(=O)(=O)c1ncc
    (cn1)I    		 5-iodanyl-2-methylsulfonyl-pyrimidine
    16600 A1IH4 3 C15 H18 N2 O5 InChI=1S/C15H18N2O5/c1-7-
    11(18)12(19)13(20)15(22-7
    )17-14(21)9-2-3-10-8(6-9)
    4-5-16-10/h2-7,11-13,15-1
    6,18-20H,1H3,(H,17,21)/t7
    -,11+,12+,13-,15-/m0/s1;
    IZLXHXGEKDQVRW-VUOWJXOESA-N    		 C[C@@H]1O[C@H](NC(=O)c2ccc3[nH]ccc3c2)[C
    @@H](O)[C@H](O)[C@@H]1O; CC1C(C(C(C(O1)N
    C(=O)c2ccc3c(c2)cc[nH]3)O)O)O; C[C@H]1[C
    @H]([C@H]([C@@H]([C@H](O1)NC(=O)c2ccc3c(
    c2)cc[nH]3)O)O)O; C[CH]1O[CH](NC(=O)c2cc
    c3[nH]ccc3c2)[CH](O)[CH](O)[CH]1O    		 beta-L-fucopyranosyl-1H-indole-6-carboxamide;
    N-[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]-1H-indole-5-carboxamide
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).