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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    25001 JLX
    CHEMBL1802612
    ZINC000009451208    		 2 C16 H13 F3 N6 InChI=1S/C16H13F3N6/c17-1
    6(18,19)15-23-22-14-6-5-1
    3(24-25(14)15)20-8-7-10-9
    -21-12-4-2-1-3-11(10)12/h
    1-6,9,21H,7-8H2,(H,20,24);
    FZKFDCYCUKXFBX-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c[nH]2)CCNc3ccc4nnc(n4n3)C(
    F)(F)F; FC(F)(F)c1nnc2ccc(NCCc3c[nH]c4cc
    ccc34)nn12    		 N-[2-(1H-indol-3-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
    25002 JLY
    ZINC000000107350    		 1 C14 H13 N O S InChI=1S/C14H13NOS/c1-16-
    11-4-2-10(3-5-11)14-12-7-
    9-17-13(12)6-8-15-14/h2-5
    ,7,9H,6,8H2,1H3;
    BYZQPJHAZYJXRH-UHFFFAOYSA-N    		 COc1ccc(cc1)C2=NCCc3c2ccs3; c23c(C(c1ccc
    (OC)cc1)=NCC2)ccs3; COc1ccc(cc1)C2=NCCc3
    sccc23    		 4-(4-methoxyphenyl)-6,7-dihydrothieno[3,2-c]pyridine
    25003 JLZ
    ZINC000000127650    		 1 C8 H9 F N2 InChI=1S/C8H9FN2/c1-5-2-3
    -6(8(10)11)4-7(5)9/h2-4H,
    1H3,(H3,10,11);
    PWQHQNWOXBOOTJ-UHFFFAOYSA-N    		 [H]/N=C(/c1ccc(c(c1)F)C)\N; Cc1ccc(cc1F)
    C(=N)N; Fc1cc(C(=[N@H])N)ccc1C; Cc1ccc(c
    c1F)C(N)=N    		 3-fluoro-4-methylbenzenecarboximidamide
    25004 JM0
    CHEMBL1085374
    ZINC000049037523    		 4 C15 H19 N5 O3 S InChI=1S/C15H19N5O3S/c1-5
    -6-11-16-9(2)13-14(19-24(
    4,21)22)17-10-7-8-12(23-3
    )18-15(10)20(11)13/h7-8H,
    5-6H2,1-4H3,(H,17,19);
    WYHTXPAKFZNNJB-UHFFFAOYSA-N    		 CCCc1nc(C)c2n1c3nc(OC)ccc3nc2N[S](C)(=O)
    =O; CS(=O)(=O)Nc1nc2ccc(OC)nc2n2c1c(C)nc
    2CCC; CCCc1nc(c2n1c3c(ccc(n3)OC)nc2NS(=O
    )(=O)C)C    		 N-[(10S)-2-methoxy-7-methyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazin-6-yl]methanesulfonamide
    25005 JM1 1 C23 H12 F N3 O3 Ru InChI=1S/C17H8FN3O2.C5H5.
    CO.Ru/c18-7-5-9-12-13(17(
    23)21-16(12)22)11-8-3-1-2
    -4-10(8)20-15(11)14(9)19-
    6-7;1-2-4-5-3-1;1-2;/h1-6
    H,(H2,19,20,21,22,23);1-5
    H;;/q;;2*+1/p-1;
    IGUXRLCWWSQJKI-UHFFFAOYSA-M    		 c1ccc2c(c1)c3c4n2[Ru]5678(C9C5C6C7C89)([
    N]1=C4C(=CC(=C1)F)C1=C3C(=O)NC1=O)C#[O+]
    ; Fc1cn2|[Ru]|3|4|5|6(|C7C|3C|4C|5C|67)(
    C#[O+])n8c9ccccc9c%10c8c2c(c1)c%11C(=O)N
    C(=O)c%10%11; Fc6cn%11[Ru]4132(C5C1C2C3C
    45)(C#[O+])n9c8c%11c(c6)c7c(C(NC7=O)=O)c
    8c%10c9cccc%10    		 FLUORINATED PYRIDOCARBAZOLE CYCLOPENTADIENYL RU(CO) COMPLEX
    25006 JM2
    ZINC000044713351    		 2 C8 H17 N3 O2 S InChI=1S/C8H17N3O2S/c1-14
    -5-7(10)11-4-2-3-6(9)8(12
    )13/h6H,2-5,9H2,1H3,(H2,1
    0,11)(H,12,13)/t6-/m0/s1;
    VXQPBNRYLWZLLJ-LURJTMIESA-N    		 [H]/N=C(\CSC)/NCCC[C@@H](C(=O)O)N; CSCC(
    =N)NCCCC(C(=O)O)N; CSCC(=N)NCCC[C@H](N)C
    (O)=O; O=C(O)C(N)CCCNC(=[N@H])CSC; CSCC(
    =N)NCCC[CH](N)C(O)=O    		 N~5~-[2-(methylsulfanyl)ethanimidoyl]-L-ornithine
    25007 JM3
    CHEMBL5194581
    ZINC000019346414    		 2 C14 H16 N2 O2 InChI=1S/C14H16N2O2/c17-1
    3-4-3-11(10-16-6-8-18-9-7
    -16)12-2-1-5-15-14(12)13/
    h1-5,17H,6-10H2;
    AKUILKRKGZEPQD-UHFFFAOYSA-N    		 Oc1ccc(CN2CCOCC2)c3cccnc13; c1cc2c(ccc(c
    2nc1)O)CN3CCOCC3    		 5-(morpholin-4-ylmethyl)quinolin-8-ol
    25008 JM4
    ZINC000044713555    		 2 C11 H23 N3 O2 S InChI=1S/C11H23N3O2S/c1-8
    (2)17-7-5-10(13)14-6-3-4-
    9(12)11(15)16/h8-9H,3-7,1
    2H2,1-2H3,(H2,13,14)(H,15
    ,16)/t9-/m0/s1;
    YRGYNHWJLFBYTL-VIFPVBQESA-N    		 CC(C)SCCC(=N)NCCC[C@H](N)C(O)=O; CC(C)SC
    CC(=N)NCCC[CH](N)C(O)=O; CC(C)SCCC(=N)NC
    CCC(C(=O)O)N; [H]/N=C(/CCSC(C)C)\NCCC[C@
    @H](C(=O)O)N; O=C(O)C(N)CCCNC(=[N@H])CCS
    C(C)C    		 N~5~-{3-[(1-methylethyl)sulfanyl]propanimidoyl}-L-ornithine
    25009 JM5
    ZINC000044713550    		 2 C10 H21 N3 O2 S InChI=1S/C10H21N3O2S/c1-2
    -6-16-7-9(12)13-5-3-4-8(1
    1)10(14)15/h8H,2-7,11H2,1
    H3,(H2,12,13)(H,14,15)/t8
    -/m0/s1;
    RLVQEZKGBMYDBZ-QMMMGPOBSA-N    		 [H]/N=C(/CSCCC)\NCCC[C@@H](C(=O)O)N; CCC
    SCC(=N)NCCC[CH](N)C(O)=O; CCCSCC(=N)NCCC
    [C@H](N)C(O)=O; O=C(O)C(N)CCCNC(=[N@H])C
    SCCC; CCCSCC(=N)NCCCC(C(=O)O)N    		 N~5~-[2-(propylsulfanyl)ethanimidoyl]-L-ornithine
    25010 JM6
    ZINC000044713549    		 4 C10 H21 N3 O2 S InChI=1S/C10H21N3O2S/c1-1
    6-7-3-5-9(12)13-6-2-4-8(1
    1)10(14)15/h8H,2-7,11H2,1
    H3,(H2,12,13)(H,14,15)/t8
    -/m0/s1;
    BHXCYHGJTSQWOB-QMMMGPOBSA-N    		 CSCCCC(=N)NCCC[C@H](N)C(O)=O; [H]/N=C(/C
    CCSC)\NCCC[C@@H](C(=O)O)N; O=C(O)C(N)CCC
    NC(=[N@H])CCCSC; CSCCCC(=N)NCCCC(C(=O)O)
    N; CSCCCC(=N)NCCC[CH](N)C(O)=O    		 N~5~-[4-(methylsulfanyl)butanimidoyl]-L-ornithine
    25011 JM7
    ZINC000044713378    		 6 C9 H19 N3 O2 S InChI=1S/C9H19N3O2S/c1-2-
    15-6-8(11)12-5-3-4-7(10)9
    (13)14/h7H,2-6,10H2,1H3,(
    H2,11,12)(H,13,14)/t7-/m0
    /s1;
    GKZCWWBQARDOFD-ZETCQYMHSA-N    		 O=C(O)C(N)CCCNC(=[N@H])CSCC; [H]/N=C(\CS
    CC)/NCCC[C@@H](C(=O)O)N; CCSCC(=N)NCCC[C
    @H](N)C(O)=O; CCSCC(=N)NCCCC(C(=O)O)N; C
    CSCC(=N)NCCC[CH](N)C(O)=O    		 N~5~-[2-(ethylsulfanyl)ethanimidoyl]-L-ornithine
    25012 JM8
    ZINC000044713328    		 4 C10 H21 N3 O2 S InChI=1S/C10H21N3O2S/c1-2
    -16-7-5-9(12)13-6-3-4-8(1
    1)10(14)15/h8H,2-7,11H2,1
    H3,(H2,12,13)(H,14,15)/t8
    -/m0/s1;
    HAZXKSBWYNTCGM-QMMMGPOBSA-N    		 [H]/N=C(\CCSCC)/NCCC[C@@H](C(=O)O)N; CCS
    CCC(=N)NCCC[C@H](N)C(O)=O; CCSCCC(=N)NCC
    C[CH](N)C(O)=O; CCSCCC(=N)NCCCC(C(=O)O)N
    ; O=C(O)C(N)CCCNC(=[N@H])CCSCC    		 N~5~-[(3-(ethylsulfanyl)propanimidoyl]-L-ornithine
    25013 JM9 9 C48 H92 O6 InChI=1S/C48H92O6/c1-6-7-
    8-9-10-11-12-13-18-25-30-
    35-40-48(51)54-45(41-52-4
    6(49)38-33-28-23-19-14-16
    -21-26-31-36-43(2)3)42-53
    -47(50)39-34-29-24-20-15-
    17-22-27-32-37-44(4)5/h43
    -45H,6-42H2,1-5H3;
    FXZBBNDITVPQLC-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC
    C(C)C)COC(=O)CCCCCCCCCCCC(C)C    		 1,3-bis(13-methyltetradecanoyloxy)propan-2-yl pentadecanoate
    25014 JMA
    ZINC000004339088    		 1 C11 H12 Cl2 N2 O InChI=1S/C11H12Cl2N2O/c12
    -8-5-10-11(6-9(8)13)15(7-
    14-10)3-1-2-4-16/h5-7,16H
    ,1-4H2;
    FITCEBBVLDFPRJ-UHFFFAOYSA-N    		 OCCCCn1cnc2cc(Cl)c(Cl)cc12; c1c(c(Cl)cc2
    n(CCCCO)cnc12)Cl; c1c2c(cc(c1Cl)Cl)n(cn2
    )CCCCO    		 4-(5,6-dichloro-1H-benzimidazol-1-yl)butan-1-ol
    25015 JMB 1 C16 H19 Cl N InChI=1S/C16H18ClN/c1-2-1
    0-18-12-13-8-9-15(16(17)1
    1-13)14-6-4-3-5-7-14/h3-9
    ,11,18H,2,10,12H2,1H3/p+1;
    IROJKMDTRUNFOC-UHFFFAOYSA-O    		 CCC[NH2+]Cc1ccc(c(c1)Cl)c2ccccc2; CCC[NH
    2+]Cc1ccc(c(Cl)c1)c2ccccc2    		 (3-chloranyl-4-phenyl-phenyl)methyl-propyl-azanium
    25016 JMC 0 C11 H20 N3 O8 P InChI=1S/C11H20N3O8P/c1-1
    3-7(12)3-4-14(11(13)16)10
    -9(20-2)8(15)6(22-10)5-21
    -23(17,18)19/h3-4,6-10,15
    H,5,12H2,1-2H3,(H2,17,18,
    19)/t6-,7-,8-,9-,10-/m1/s
    1;
    BKSKIJTVQSZCSV-VVULQXIFSA-N    		 CN1C(C=CN(C1=O)C2C(C(C(O2)COP(=O)(O)O)O)
    OC)N; CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O
    [CH]1N2C=C[CH](N)N(C)C2=O; CN1C(C=CN(C1=
    O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O
    )O)O)OC)N; CO[C@@H]1[C@H](O)[C@@H](CO[P]
    (O)(O)=O)O[C@H]1N2C=C[C@H](N)N(C)C2=O    		 [(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-3-methyl-2-oxidanylidene-4~{H}-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    25017 JMD
    CHEMBL4534422
    ZINC000000167006    		 1 C9 H9 N O InChI=1S/C9H9NO/c10-7-9-3
    -1-8(2-4-9)5-6-11/h1-4,11
    H,5-6H2;
    RBSJBNYPTGMZIH-UHFFFAOYSA-N    		 OCCc1ccc(cc1)C#N; c1cc(ccc1CCO)C#N; C(c1
    ccc(CCO)cc1)#N    		 4-(2-hydroxyethyl)benzonitrile
    25018 JME 4 C23 H19 N7 O2 InChI=1S/C23H19N7O2/c1-28
    -21(17(12-25-28)23(32)29-
    8-5-9-29)22(31)27-18-10-2
    0-26-19(15-6-3-2-4-7-15)1
    4-30(20)13-16(18)11-24/h2
    -4,6-7,10,12-14H,5,8-9H2,
    1H3,(H,27,31);
    MSIQVBJCIZEEHP-UHFFFAOYSA-N    		 O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1C#N)c1
    ccccc1)N1CCC1; Cn1ncc(C(=O)N2CCC2)c1C(=O
    )Nc3cc4nc(cn4cc3C#N)c5ccccc5; Cn1c(c(cn1
    )C(=O)N2CCC2)C(=O)Nc3cc4nc(cn4cc3C#N)c5c
    cccc5    		 4-(azetidine-1-carbonyl)-N-[(4R)-6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl]-1-methyl-1H-pyrazole-5-carboxamide
    25019 JMF 11 C21 H24 N6 O2 InChI=1S/C21H24N6O2/c1-2-
    3-4-10-23-20(28)16-5-7-18
    (8-6-16)27-13-19(24-15-27
    )25-21(29)17-9-11-26(12-1
    7)14-22/h1,5-8,13-15,17,2
    2H,3-4,9-12H2,(H,23,28)(H
    ,25,29)/b22-14+/t17-/m0/s
    1;
    KKFJHFIPJQGQCG-NIZGNDASSA-N    		 N=CN1CC[C@@H](C1)C(=O)Nc2cn(cn2)c3ccc(cc
    3)C(=O)NCCCC#C; C#CCCCNC(=O)c1ccc(cc1)n2
    cc(nc2)NC(=O)C3CCN(C3)C=N; [H]/N=C/N1CC[
    C@@H](C1)C(=O)Nc2cn(cn2)c3ccc(cc3)C(=O)N
    CCCC#C; N=CN1CC[CH](C1)C(=O)Nc2cn(cn2)c3
    ccc(cc3)C(=O)NCCCC#C    		 (3S)-1-(iminomethyl)-N-[1-[4-(pent-4-ynylcarbamoyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide;
    (3S)-1-cyano-N-[1-[4-(pent-4-ynylcarbamoyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide, reacted form of
    25020 JMG
    CHEMBL3951007
    ZINC000000158686    		 4 C11 H8 O2 S InChI=1S/C11H8O2S/c12-11(
    13)10-7-6-9(14-10)8-4-2-1
    -3-5-8/h1-7H,(H,12,13);
    QGMFBCDNJUZQBZ-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(s2)C(=O)O; c2c(c1ccc(C(O
    )=O)s1)cccc2; OC(=O)c1sc(cc1)c2ccccc2    		 5-phenylthiophene-2-carboxylic acid
    25021 JMH 0 C10 H16 N3 O8 P InChI=1S/C10H16N3O8P/c1-1
    2-6(11)2-3-13(10(12)16)9-
    8(15)7(14)5(21-9)4-20-22(
    17,18)19/h2-3,5,7-9,11,14
    -15H,4H2,1H3,(H2,17,18,19
    )/b11-6-/t5-,7-,8-,9-/m1/
    s1;
    ZEGVEFNYAXGPPR-MJSKEWNISA-N    		 CN1C(=N)C=CN(C1=O)C2C(C(C(O2)COP(=O)(O)O
    )O)O; [H]/N=C\1/C=CN(C(=O)N1C)[C@H]2[C@@
    H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O; CN1C
    (=N)C=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@
    @H](O)[C@H]2O)C1=O; CN1C(=N)C=CN([CH]2O[
    CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C1=O    		 3-Methylcytidine- 5'-monophosphate
    25022 JMI 4 C16 H23 N O7 InChI=1S/C16H23NO7/c1-9(1
    9)17-7-6-10-2-4-11(5-3-10
    )23-16-15(22)14(21)13(20)
    12(8-18)24-16/h2-5,12-16,
    18,20-22H,6-8H2,1H3,(H,17
    ,19)/t12-,13-,14+,15+,16+
    /m1/s1;
    JVYCDFJBIOIPDL-OWYFMNJBSA-N    		 CC(=O)NCCc1ccc(cc1)O[C@@H]2[C@H]([C@H]([
    C@@H]([C@H](O2)CO)O)O)O; CC(=O)NCCc1ccc(
    O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1;
    CC(=O)NCCc1ccc(cc1)OC2C(C(C(C(O2)CO)O)O
    )O; CC(=O)NCCc1ccc(O[C@H]2O[C@H](CO)[C@@
    H](O)[C@H](O)[C@@H]2O)cc1    		 ~{N}-[2-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethyl]ethanamide
    25023 JMJ
    CHEMBL1308236
    ZINC000000364057    		 1 C8 H7 N3 O2 S2 InChI=1S/C8H7N3O2S2/c1-14
    -8-11-10-7(15-8)9-6(12)5-
    3-2-4-13-5/h2-4H,1H3,(H,9
    ,10,12);
    OEGYSMUYNKDGCN-UHFFFAOYSA-N    		 CSc1sc(NC(=O)c2occc2)nn1; c2coc(C(Nc1nnc
    (SC)s1)=O)c2; CSc1nnc(s1)NC(=O)c2ccco2    		 N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
    25024 JMK 1 C20 H20 N4 S InChI=1S/C20H20N4S/c1-2-6
    -17-16(5-1)15(13-21-17)14
    -23-9-11-24(12-10-23)20-2
    2-18-7-3-4-8-19(18)25-20/
    h1-8,13,21H,9-12,14H2;
    RCRIPVWIXYCQFS-UHFFFAOYSA-N    		 C1CN(CCN1Cc2c[nH]c3ccccc23)c4sc5ccccc5n4
    ; c1ccc2c(c1)c(c[nH]2)CN3CCN(CC3)c4nc5cc
    ccc5s4    		 2-[4-(1~{H}-indol-3-ylmethyl)piperazin-1-yl]-1,3-benzothiazole
    25025 JML 4 C19 H17 N3 O2 InChI=1S/C19H17N3O2/c1-19
    (2)12-8-9-13-16(15(12)17(
    23)22-18(19)24)21-14(20-1
    3)10-11-6-4-3-5-7-11/h3-9
    H,10H2,1-2H3,(H,20,21)(H,
    22,23,24);
    UGKFKEYUQJUJCE-UHFFFAOYSA-N    		 CC1(c2ccc3c(c2C(=O)NC1=O)[nH]c(n3)Cc4ccc
    cc4)C; O=C1NC(=O)C(C)(C)c2ccc3nc(Cc4cccc
    c4)[NH]c3c12; CC1(C)C(=O)NC(=O)c2c3[nH]c
    (Cc4ccccc4)nc3ccc12    		 2-benzyl-6,6-dimethyl-1H-imidazo[4,5-h]isoquinoline-7,9(6H,8H)-dione
    25026 JMM
    CHEMBL1330545
    ZINC000000970783    		 19 C13 H16 N2 O3 InChI=1S/C13H16N2O3/c16-1
    2(10-3-4-10)14-5-7-15(8-6
    -14)13(17)11-2-1-9-18-11/
    h1-2,9-10H,3-8H2;
    SMBREKYBPARCFW-UHFFFAOYSA-N    		 O=C(C1CC1)N2CCN(CC2)C(=O)c3occc3; C3N(C(
    =O)C1CC1)CCN(C(c2ccco2)=O)C3; c1cc(oc1)C
    (=O)N2CCN(CC2)C(=O)C3CC3    		 [4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone
    25027 JMN 2 C16 H21 N O2 InChI=1S/C16H21NO2/c1-4-8
    -17-9-7-16(15(18)11-17)19
    -14-6-5-12(2)13(3)10-14/h
    1,5-6,10,15-16,18H,7-9,11
    H2,2-3H3/t15-,16-/m0/s1;
    DUHWBGRBPQCVNS-HOTGVXAUSA-N    		 Cc1ccc(cc1C)OC2CCN(CC2O)CC#C; Cc1ccc(O[C
    @H]2CCN(CC#C)C[C@@H]2O)cc1C; Cc1ccc(cc1C
    )O[C@H]2CCN(C[C@@H]2O)CC#C; Cc1ccc(O[CH]
    2CCN(CC#C)C[CH]2O)cc1C    		 (3~{S},4~{S})-4-(3,4-dimethylphenoxy)-1-prop-2-ynyl-piperidin-3-ol
    25028 JMO 0 C9 H14 N2 O4 InChI=1S/C9H14N2O4/c1-6(1
    1-2)9(14)15-7(8(12)13)4-3
    -5-10/h6-7,11H,3-4H2,1-2H
    3,(H,12,13)/t6-,7+/m0/s1;
    DHDJOACTYANFTO-NKWVEPMBSA-N    		 CC(C(=O)OC(CCC#N)C(=O)O)NC; C[C@@H](C(=O
    )O[C@H](CCC#N)C(=O)O)NC; CN[C@@H](C)C(=O
    )O[C@H](CCC#N)C(O)=O; CN[CH](C)C(=O)O[CH
    ](CCC#N)C(O)=O    		 (2R)-4-cyano-2-[(2~{S})-2-(methylamino)propanoyl]oxy-butanoic acid
    25029 JMP
    ZINC000010715425    		 2 C17 H17 N O4 InChI=1S/C17H17NO4/c1-11(
    2)22-13-7-5-6-12(10-13)18
    -16(19)14-8-3-4-9-15(14)1
    7(20)21/h3-11H,1-2H3,(H,1
    8,19)(H,20,21);
    KYJJIYQTBSEESE-UHFFFAOYSA-N    		 CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(=O)O; CC
    (C)Oc1cccc(NC(=O)c2ccccc2C(O)=O)c1    		 2-{[3-(1-methylethoxy)phenyl]carbamoyl}benzoic acid;
    N-(3-Isopropoxy-phenyl)-phthalamicacid
    25030 JMQ
    CHEMBL493456
    ZINC000038878792    		 2 C12 H16 N4 O4 InChI=1S/C12H16N4O4/c17-4
    -7-11(19)8(18)3-16(7)2-6-
    1-13-10-9(6)14-5-15-12(10
    )20/h1,5,7-8,11,13,17-19H
    ,2-4H2,(H,14,15,20)/t7-,8
    +,11-/m1/s1;
    OKGGSJRJIFFOGK-VHSKPIJISA-N    		 OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2c[nH]c3
    C(=O)NC=Nc23; O=C2NC=Nc1c(cnc12)CN3C(C(O
    )C(O)C3)CO; c1c(c2c([nH]1)C(=O)NC=N2)CN3
    CC(C(C3CO)O)O; c1c(c2c([nH]1)C(=O)NC=N2)
    C[N@]3C[C@@H]([C@@H]([C@H]3CO)O)O; OC[CH
    ]1[CH](O)[CH](O)CN1Cc2c[nH]c3C(=O)NC=Nc2
    3    		 7-(((2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl)methyl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
    25031 JMR 1 C12 H15 Br Cl N3 O2 S InChI=1S/C12H15BrClN3O2S/
    c13-12-5-10(14)2-1-9(12)7
    -20(18,19)16-11-3-4-17(6-
    11)8-15/h1-2,5,8,11,15-16
    H,3-4,6-7H2/b15-8-/t11-/m
    0/s1;
    JCYNDVNUPRPXTG-LWHXSLQUSA-N    		 Clc1ccc(C[S](=O)(=O)N[CH]2CCN(C2)C=N)c(B
    r)c1; [H]/N=C\N1CC[C@@H](C1)NS(=O)(=O)Cc
    2ccc(cc2Br)Cl; Clc1ccc(C[S](=O)(=O)N[C@H
    ]2CCN(C2)C=N)c(Br)c1; N=CN1CCC(NS(=O)(=O
    )Cc2ccc(Cl)cc2Br)C1; c1cc(c(cc1Cl)Br)CS(
    =O)(=O)NC2CCN(C2)C=N    		 1-(2-bromo-4-chlorophenyl)-N-{(3S)-1-[(E)-iminomethyl]pyrrolidin-3-yl}methanesulfonamide
    25032 JMS
    CHEMBL509
    DB00939
    ZINC000000001655    		 6 C14 H11 Cl2 N O2 InChI=1S/C14H11Cl2NO2/c1-
    8-6-7-10(15)13(12(8)16)17
    -11-5-3-2-4-9(11)14(18)19
    /h2-7,17H,1H3,(H,18,19);
    SBDNJUWAMKYJOX-UHFFFAOYSA-N    		 Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl; Cc1ccc
    (Cl)c(Nc2ccccc2C(O)=O)c1Cl; Clc2ccc(c(Cl
    )c2Nc1ccccc1C(=O)O)C    		 2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid;
    meclofenamic acid
    25033 JMT 2 C20 H20 N4 O S InChI=1S/C20H20N4OS/c25-1
    5-5-6-17-16(11-15)14(12-2
    1-17)13-23-7-9-24(10-8-23
    )20-22-18-3-1-2-4-19(18)2
    6-20/h1-6,11-12,21,25H,7-
    10,13H2;
    RXEWNCAVTJMLIP-UHFFFAOYSA-N    		 Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccccc5n4)c
    2c1; c1ccc2c(c1)nc(s2)N3CCN(CC3)Cc4c[nH]
    c5c4cc(cc5)O    		 3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-ol
    25034 JMU 4 C24 H21 N7 O3 InChI=1S/C24H21N7O3/c1-29
    -14-18(24(33)30-7-9-34-10
    -8-30)22(28-29)23(32)27-1
    9-11-21-26-20(16-5-3-2-4-
    6-16)15-31(21)13-17(19)12
    -25/h2-6,11,13-15H,7-10H2
    ,1H3,(H,27,32);
    AUIFPDZDQMKKNE-UHFFFAOYSA-N    		 Cn1cc(c(n1)C(=O)Nc2cc3nc(cn3cc2C#N)c4ccc
    cc4)C(=O)N5CCOCC5; O=C(c1cn(C)nc1C(=O)Nc
    1cc2nc(cn2cc1C#N)c1ccccc1)N1CCOCC1; Cn1c
    c(C(=O)N2CCOCC2)c(n1)C(=O)Nc3cc4nc(cn4cc
    3C#N)c5ccccc5    		 N-[(4R)-6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl]-1-methyl-4-(morpholine-4-carbonyl)-1H-pyrazole-3-carboxamide
    25035 JMV
    CHEMBL3247405
    ZINC000001656239    		 2 C8 H7 Cl O3 InChI=1S/C8H7ClO3/c9-6-2-
    1-3-7(4-6)12-5-8(10)11/h1
    -4H,5H2,(H,10,11);
    XSBUXVWJQVTYLC-UHFFFAOYSA-N    		 c1(cc(OCC(O)=O)ccc1)Cl; OC(=O)COc1cccc(C
    l)c1; c1cc(cc(c1)Cl)OCC(=O)O    		 (3-chlorophenoxy)acetic acid
    25036 JMW 1 C20 H19 Cl N4 O S InChI=1S/C20H19ClN4OS/c21
    -14-1-4-19-18(9-14)23-20(
    27-19)25-7-5-24(6-8-25)12
    -13-11-22-17-3-2-15(26)10
    -16(13)17/h1-4,9-11,22,26
    H,5-8,12H2;
    HPPQAIGIZOCWPQ-UHFFFAOYSA-N    		 c1cc2c(cc1O)c(c[nH]2)CN3CCN(CC3)c4nc5cc(
    ccc5s4)Cl; Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc
    5ccc(Cl)cc5n4)c2c1    		 3-[[4-(5-chloranyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-ol
    25037 JMX 0 C19 H19 Br N2 O2 InChI=1S/C19H19BrN2O2/c1-
    21-17(19(23)24)10-14-12-2
    2(18-5-3-2-4-16(14)18)11-
    13-6-8-15(20)9-7-13/h2-9,
    12,17,21H,10-11H2,1H3,(H,
    23,24)/t17-/m0/s1;
    GEVMMIKHVGIGMB-KRWDZBQOSA-N    		 CNC(Cc1cn(c2c1cccc2)Cc3ccc(cc3)Br)C(=O)O
    ; CN[CH](Cc1cn(Cc2ccc(Br)cc2)c3ccccc13)C
    (O)=O; CN[C@@H](Cc1cn(c2c1cccc2)Cc3ccc(c
    c3)Br)C(=O)O; CN[C@@H](Cc1cn(Cc2ccc(Br)c
    c2)c3ccccc13)C(O)=O    		 (2S)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(methylamino)propanoic acid;
    SC45647
    25038 JMY 1 C13 H14 F N O3 InChI=1S/C13H14FNO3/c1-7(
    17)15-5-8(6-16)12-11(15)9
    -3-2-4-10(14)13(9)18-12/h
    2-4,8,11-12,16H,5-6H2,1H3
    /t8-,11-,12-/m0/s1;
    QAMAJYLGSCIONW-UWJYBYFXSA-N    		 CC(=O)N1C[C@@H](CO)[C@@H]2Oc3c(F)cccc3[C
    @H]12; CC(=O)N1CC(C2C1c3cccc(c3O2)F)CO;
    CC(=O)N1C[C@H]([C@H]2[C@@H]1c3cccc(c3O2)
    F)CO; CC(=O)N1C[CH](CO)[CH]2Oc3c(F)cccc3
    [CH]12; c1cc(c2c(c1)C3N(C(C)=O)CC(C3O2)C
    O)F    		 1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one
    25039 JMZ
    CHEMBL1688215    		 1 C11 H10 N6 InChI=1S/C11H10N6/c12-10-
    7-2-1-6(5-9(7)16-17-10)8-
    3-4-14-11(13)15-8/h1-5H,(
    H3,12,16,17)(H2,13,14,15);
    QVWIVWPIJUYRRF-UHFFFAOYSA-N    		 n2c(c1ccc(cc1n2)c3nc(ncc3)N)N; Nc1nccc(n
    1)c2ccc3c(N)n[nH]c3c2; c1cc2c(cc1c3ccnc(
    n3)N)[nH]nc2N    		 6-(2-aminopyrimidin-4-yl)-1H-indazol-3-amine
    25040 JN0
    CHEMBL491515
    ZINC000014762993    		 2 C20 H18 O6 InChI=1S/C20H18O6/c1-10(2
    )3-4-11-5-12(6-16(23)19(1
    1)24)14-9-26-17-8-13(21)7
    -15(22)18(17)20(14)25/h3,
    5-9,21-24H,4H2,1-2H3;
    JOQWUUJQWPZLAT-UHFFFAOYSA-N    		 CC(C)=CCc1cc(cc(O)c1O)C2=COc3cc(O)cc(O)c
    3C2=O; CC(=CCc1cc(cc(c1O)O)C2=COc3cc(cc(
    c3C2=O)O)O)C    		 3-[3-(3-methylbut-2-enyl)-4,5-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one;
    Glycyrrhisoflavone
    25041 JN1 2 C10 H10 N2 O3 S InChI=1S/C10H10N2O3S/c13-
    10-6-12-5-8(11-10)7-3-1-2
    -4-9(7)16(12,14)15/h1-4,8
    H,5-6H2,(H,11,13)/t8-/m0/
    s1;
    OILUHIZMKUPPSN-QMMMGPOBSA-N    		 c3ccc2c(C1CN(CC(=O)N1)S2(=O)=O)c3; O=C1C
    [N]2C[CH](N1)c3ccccc3[S]2(=O)=O; c1ccc2c
    (c1)[C@@H]3C[N@](S2(=O)=O)CC(=O)N3; O=C1
    C[N@@]2C[C@H](N1)c3ccccc3[S]2(=O)=O; c1c
    cc2c(c1)C3CN(S2(=O)=O)CC(=O)N3    		 (6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione
    25042 JN2 1 C19 H20 F N O6 InChI=1S/C19H20FNO6/c20-1
    3-6-4-10(5-7-13)11-2-1-3-
    12(8-11)18(26)21-19-17(25
    )16(24)15(23)14(9-22)27-1
    9/h1-8,14-17,19,22-25H,9H
    2,(H,21,26)/t14-,15-,16+,
    17-,19-/m1/s1;
    ZNFXGMNTWYBCJQ-OGJJZOIMSA-N    		 c1cc(cc(c1)C(=O)NC2C(C(C(C(O2)CO)O)O)O)c
    3ccc(cc3)F; OC[C@H]1O[C@@H](NC(=O)c2cccc
    (c2)c3ccc(F)cc3)[C@H](O)[C@@H](O)[C@@H]1
    O; OC[CH]1O[CH](NC(=O)c2cccc(c2)c3ccc(F)
    cc3)[CH](O)[CH](O)[CH]1O; c1cc(cc(c1)C(=
    O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO
    )O)O)O)c3ccc(cc3)F    		 3-(4-fluorophenyl)-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]benzamide
    25043 JN3
    CHEMBL240597
    DB06777
    ZINC000003914808    		 13 C24 H40 O4 InChI=1S/C24H40O4/c1-14(4
    -7-21(27)28)17-5-6-18-22-
    19(9-11-24(17,18)3)23(2)1
    0-8-16(25)12-15(23)13-20(
    22)26/h14-20,22,25-26H,4-
    13H2,1-3H3,(H,27,28)/t14-
    ,15+,16-,17-,18+,19+,20-,
    22+,23+,24-/m1/s1;
    RUDATBOHQWOJDD-BSWAIDMHSA-N    		 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C
    4)O)C)O)C; C[C@H](CCC(=O)O)[C@H]1CC[C@@H
    ]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@
    @]3(CC[C@H](C4)O)C)O)C; O=C(O)CCC(C4C3(C
    (C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C; C
    [CH](CCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[
    CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C; C[C@
    H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O
    )C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]
    12C    		 CHENODEOXYCHOLIC ACID;
    (3ALPHA,5ALPHA,7BETA,8ALPHA,17ALPHA)-3,7-DIHYDROXYCHOLAN-24-OIC ACID
    25044 JN4
    ZINC000095920622    		 4 C21 H21 N3 O4 S InChI=1S/C21H21N3O4S/c1-3
    -22-21(27)24-11-10-15-16(
    13-24)29-19(18(15)20(26)2
    8-4-2)23-17(25)12-14-8-6-
    5-7-9-14/h3-9H,1-2,10-13H
    2,(H,22,27)(H,23,25);
    WQVFFOUZABKGIL-UHFFFAOYSA-N    		 O=C(O\C=C)c1c3c(sc1NC(=O)Cc2ccccc2)CN(C(
    =O)N\C=C)CC3; C=CNC(=O)N1CCc2c(sc(c2C(=O
    )OC=C)NC(=O)Cc3ccccc3)C1; C=CNC(=O)N1CCc
    2c(C1)sc(NC(=O)Cc3ccccc3)c2C(=O)OC=C    		 ethenyl 6-(ethenylcarbamoyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
    25045 JN5
    DB08022
    ZINC000016052772    		 1 C20 H16 N6 S InChI=1S/C20H16N6S/c21-12
    -15(19-25-17-5-1-2-6-18(1
    7)27-19)16-8-11-24-20(26-
    16)23-10-7-14-4-3-9-22-13
    -14/h1-6,8-9,11,13,15H,7,
    10H2,(H,23,24,26)/t15-/m1
    /s1;
    RCYPVQCPYKNSTG-OAHLLOKOSA-N    		 c1ccc2c(c1)nc(s2)C(C#N)c3ccnc(n3)NCCc4cc
    cnc4; N#C[CH](c1sc2ccccc2n1)c3ccnc(NCCc4
    cccnc4)n3; N#C[C@@H](c1sc2ccccc2n1)c3ccn
    c(NCCc4cccnc4)n3; N#CC(c1nc2ccccc2s1)c3n
    c(ncc3)NCCc4cccnc4    		 (2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile
    25046 JN6 4 C20 H19 N7 O3 InChI=1S/C20H19N7O3/c1-26
    -17(14(11-22-26)18(29)21-
    8-10-28)19(30)24-16-7-9-2
    7-12-15(23-20(27)25-16)13
    -5-3-2-4-6-13/h2-7,9,11-1
    2,28H,8,10H2,1H3,(H,21,29
    )(H,23,24,25,30);
    DCBNCLCYKVAMBW-UHFFFAOYSA-N    		 Cn1ncc(C(=O)NCCO)c1C(=O)Nc2ccn3cc(nc3n2)
    c4ccccc4; Cn1c(c(cn1)C(=O)NCCO)C(=O)Nc2c
    cn3cc(nc3n2)c4ccccc4; O=C(NCCO)c1cnn(C)c
    1C(=O)Nc1ccn2cc(nc2n1)c1ccccc1    		 N~4~-(2-hydroxyethyl)-1-methyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide
    25047 JN7
    ZINC000095920623    		 4 C22 H24 N2 O5 S2 InChI=1S/C22H24N2O5S2/c1-
    2-28-22(27)24-10-9-16-17(
    13-24)31-20(23-18(25)12-1
    5-8-5-11-30-15)19(16)21(2
    6)29-14-6-3-4-7-14/h2,5,8
    ,11,14H,1,3-4,6-7,9-10,12
    -13H2,(H,23,25);
    RIZICIJVRFSMJP-UHFFFAOYSA-N    		 C=COC(=O)N1CCc2c(sc(c2C(=O)OC3CCCC3)NC(=
    O)Cc4cccs4)C1; C=COC(=O)N1CCc2c(C1)sc(NC
    (=O)Cc3sccc3)c2C(=O)OC4CCCC4; O=C(O\C=C)
    N2Cc1sc(c(c1CC2)C(=O)OC3CCCC3)NC(=O)Cc4s
    ccc4    		 3-cyclopentyl 6-ethenyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
    25048 JN8
    CHEMBL1923065
    ZINC000073196356    		 4 C22 H27 N3 O4 S2 InChI=1S/C22H27N3O4S2/c1-
    2-23-22(28)25-10-9-16-17(
    13-25)31-20(24-18(26)12-1
    5-8-5-11-30-15)19(16)21(2
    7)29-14-6-3-4-7-14/h5,8,1
    1,14H,2-4,6-7,9-10,12-13H
    2,1H3,(H,23,28)(H,24,26);
    TWWIEHZKMVMPFQ-UHFFFAOYSA-N    		 CCNC(=O)N1CCc2c(C1)sc(NC(=O)Cc3sccc3)c2C
    (=O)OC4CCCC4; O=C(OC1CCCC1)c2c4c(sc2NC(=
    O)Cc3sccc3)CN(C(=O)NCC)CC4; CCNC(=O)N1CC
    c2c(sc(c2C(=O)OC3CCCC3)NC(=O)Cc4cccs4)C1    		 cyclopentyl 6-(ethylcarbamoyl)-2-[(thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
    25049 JN9 2 C42 H60 N10 O5 InChI=1S/C42H60N10O5/c43-
    19-8-6-17-33-38(54)46-20-
    9-7-18-34(52-42(44)45)40(
    56)51-35(22-27-11-2-1-3-1
    2-27)39(55)48-25-29-14-10
    -13-28(21-29)23-37(53)49-
    36(41(57)50-33)24-30-26-4
    7-32-16-5-4-15-31(30)32/h
    4-5,10,13-16,21,26-27,33-
    36,47H,1-3,6-9,11-12,17-2
    0,22-25,43H2,(H,46,54)(H,
    48,55)(H,49,53)(H,50,57)(
    H,51,56)(H4,44,45,52)/t33
    -,34+,35+,36-/m0/s1;
    FYPRNDPBQZMJGG-NZKHRDNMSA-N    		 c1ccc2c(c1)c(c[nH]2)CC3C(=O)NC(C(=O)NCCC
    CC(C(=O)NC(C(=O)NCc4cccc(c4)CC(=O)N3)CC5
    CCCCC5)NC(=N)N)CCCCN; NCCCC[C@@H]1NC(=O)
    [C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc4cccc(CN
    C(=O)[C@@H](CC5CCCCC5)NC(=O)[C@@H](CCCCN
    C1=O)NC(N)=N)c4; NCCCC[CH]1NC(=O)[CH](Cc
    2c[nH]c3ccccc23)NC(=O)Cc4cccc(CNC(=O)[CH
    ](CC5CCCCC5)NC(=O)[CH](CCCCNC1=O)NC(N)=N
    )c4; [H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H
    ](NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)[
    C@H](NC1=O)CC3CCCCC3)Cc4c[nH]c5c4cccc5)C
    CCCN    		 1-[(5R,8R,15S,18S)-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine;
    (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA N-3,4-DIOL;
    NEOMYCIN A;
    NEAMINE;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-D-glucoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-glucoside
    25050 JNA
    ZINC000000126542    		 1 C11 H11 N O2 S2 InChI=1S/C11H11NO2S2/c13-
    16(14,11-6-2-1-3-7-11)12-
    9-10-5-4-8-15-10/h1-8,12H
    ,9H2;
    CTZDYZKSKMNXAQ-UHFFFAOYSA-N    		 O=[S](=O)(NCc1sccc1)c2ccccc2; c2cc(S(=O)
    (=O)NCc1sccc1)ccc2; c1ccc(cc1)S(=O)(=O)N
    Cc2cccs2    		 N-[(thiophen-2-yl)methyl]benzenesulfonamide
    25051 JNB 1 C19 H21 N O6 InChI=1S/C19H21NO6/c21-10
    -14-15(22)16(23)17(24)19(
    26-14)20-18(25)13-8-6-12(
    7-9-13)11-4-2-1-3-5-11/h1
    -9,14-17,19,21-24H,10H2,(
    H,20,25)/t14-,15-,16+,17-
    ,19-/m1/s1;
    FEGAJDJNSVSMNR-OGJJZOIMSA-N    		 c1ccc(cc1)c2ccc(cc2)C(=O)N[C@H]3[C@@H]([
    C@H]([C@@H]([C@H](O3)CO)O)O)O; OC[CH]1O[
    CH](NC(=O)c2ccc(cc2)c3ccccc3)[CH](O)[CH]
    (O)[CH]1O; c1ccc(cc1)c2ccc(cc2)C(=O)NC3C
    (C(C(C(O3)CO)O)O)O; OC[C@H]1O[C@@H](NC(=
    O)c2ccc(cc2)c3ccccc3)[C@H](O)[C@@H](O)[C
    @@H]1O    		 ~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4-phenyl-benzamide
    25052 JNC 2 C13 H11 Cl2 N5 InChI=1S/C13H11Cl2N5/c1-1
    6-12-11-10(17-13(15)18-12
    )9(19-20-11)6-7-3-2-4-8(1
    4)5-7/h2-5H,6H2,1H3,(H,19
    ,20)(H,16,17,18);
    ULSNLRVQBCXMSH-UHFFFAOYSA-N    		 CNc1nc(Cl)nc2c(Cc3cccc(Cl)c3)[nH]nc12; C
    Nc1c2c(c([nH]n2)Cc3cccc(c3)Cl)nc(n1)Cl    		 5-chloranyl-3-[(3-chlorophenyl)methyl]-~{N}-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
    25053 JND
    CHEMBL6215
    ZINC000018193916    		 2 C8 H8 N2 O S InChI=1S/C8H8N2OS/c1-2-5-
    3-6-7(11)9-4-10-8(6)12-5/
    h3-4H,2H2,1H3,(H,9,10,11);
    GXZAQJCUXCKYKB-UHFFFAOYSA-N    		 CCc2cc1C(NC=Nc1s2)=O; CCc1sc2N=CNC(=O)c2
    c1; CCc1cc2c(s1)N=CNC2=O    		 6-ethylthieno[2,3-d]pyrimidin-4(3H)-one
    25054 JNE
    CHEMBL211000
    ZINC000000389644    		 2 C13 H14 N2 InChI=1S/C13H14N2/c1-11-6
    -5-9-13(15-11)14-10-12-7-
    3-2-4-8-12/h2-9H,10H2,1H3
    ,(H,14,15);
    FJZQUYGOKRVORO-UHFFFAOYSA-N    		 Cc1cccc(n1)NCc2ccccc2; Cc1cccc(NCc2ccccc
    2)n1    		 6-methyl-~{N}-(phenylmethyl)pyridin-2-amine
    25055 JNF
    CHEMBL482708
    DB08023
    ZINC000039079624    		 1 C18 H21 N5 InChI=1S/C18H21N5/c1-22(1
    4-7-3-2-4-8-14)18-19-11-1
    0-15(21-18)16-13-20-17-9-
    5-6-12-23(16)17/h5-6,9-14
    H,2-4,7-8H2,1H3;
    HYNNWLVWJXWXFO-UHFFFAOYSA-N    		 CN(C1CCCCC1)c2nccc(n2)c3cnc4ccccn34; n1c
    cc(nc1N(C2CCCCC2)C)c3cnc4ccccn34; CN(c1n
    ccc(n1)c2cnc3n2cccc3)C4CCCCC4; C[N@@](c1
    nccc(n1)c2cnc3n2cccc3)C4CCCCC4    		 N-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrimidin-2-amine
    25056 JNG
    CHEMBL369615
    ZINC000000075397    		 2 C8 H7 Cl O2 S InChI=1S/C8H7ClO2S/c9-6-1
    -3-7(4-2-6)12-5-8(10)11/h
    1-4H,5H2,(H,10,11);
    YPKLXLYGMAWXDO-UHFFFAOYSA-N    		 O=C(O)CSc1ccc(Cl)cc1; c1cc(ccc1SCC(=O)O)
    Cl; OC(=O)CSc1ccc(Cl)cc1    		 [(4-chlorophenyl)sulfanyl]acetic acid
    25057 JNH
    DB08024
    ZINC000016051771    		 2 C20 H25 N3 O InChI=1S/C20H25N3O/c21-14
    -18-7-4-12-23(18)20(24)19
    (22)13-15-8-10-17(11-9-15
    )16-5-2-1-3-6-16/h1-3,5-6
    ,8-11,18-19H,4,7,12-14,21
    -22H2/t18-,19-/m0/s1;
    MUUVLSCVDXKQQV-OALUTQOASA-N    		 c1ccc(cc1)c2ccc(cc2)C[C@@H](C(=O)N3CCC[C
    @H]3CN)N; NC[C@@H]1CCCN1C(=O)[C@@H](N)Cc
    2ccc(cc2)c3ccccc3; NC[CH]1CCCN1C(=O)[CH]
    (N)Cc2ccc(cc2)c3ccccc3; O=C(N1CCCC1CN)C(
    N)Cc3ccc(c2ccccc2)cc3; c1ccc(cc1)c2ccc(c
    c2)CC(C(=O)N3CCCC3CN)N    		 1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE
    25058 JNI
    CHEMBL4060030    		 56 C31 H30 N8 InChI=1S/C31H30N8/c32-30-
    34-14-13-29(37-30)39(22-2
    3-7-2-1-3-8-23)28-12-5-4-
    11-27(28)25-10-6-9-24(19-
    25)26-20-35-31(36-21-26)3
    8-17-15-33-16-18-38/h1-14
    ,19-21,33H,15-18,22H2,(H2
    ,32,34,37);
    FRBABIFCTILEGV-UHFFFAOYSA-N    		 Nc1nccc(n1)N(Cc2ccccc2)c3ccccc3c4cccc(c4
    )c5cnc(nc5)N6CCNCC6; c1ccc(cc1)CN(c2cccc
    c2c3cccc(c3)c4cnc(nc4)N5CCNCC5)c6ccnc(n6
    )N    		 ~{N}4-(phenylmethyl)-~{N}4-[2-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]phenyl]pyrimidine-2,4-diamine
    25059 JNJ
    CHEMBL398870
    ZINC000016052516    		 1 C27 H22 F2 N8 O2 InChI=1S/C27H22F2N8O2/c1-
    35(2)13-22-32-9-10-36(22)
    14-3-5-16(20(28)12-14)17-
    6-7-18-24(27(31)38)33-37(
    25(18)23(17)29)15-4-8-21-
    19(11-15)26(30)34-39-21/h
    3-12H,13H2,1-2H3,(H2,30,3
    4)(H2,31,38);
    MGUDDBRJHXFTEY-UHFFFAOYSA-N    		 CN(C)Cc1nccn1c2ccc(c(F)c2)c3ccc4c(nn(c5c
    cc6onc(N)c6c5)c4c3F)C(N)=O; Fc2cc(n1ccnc
    1CN(C)C)ccc2c3ccc4c(c3F)n(nc4C(=O)N)c6cc
    5c(onc5N)cc6; CN(C)Cc1nccn1c2ccc(c(c2)F)
    c3ccc4c(c3F)n(nc4C(=O)N)c5ccc6c(c5)c(no6
    )N    		 1-(3-amino-1,2-benzisoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-7-fluoro-1H-indazole-3-carboxamide;
    1-(3-Aminobenzo[d]isoxazol-5-yl)-6-[4-(2-dimethylaminomethylimidazol-1-yl)-2-fluorophenyl]-7-fluoro-1H-indazole-3-carboxylic Acid Amide
    25060 JNK
    CHEMBL203631
    DB08025
    ZINC000100062075    		 1 C24 H25 F N4 O2 InChI=1S/C24H25FN4O2/c1-3
    1-21-8-2-16(3-9-21)24(30)
    29-23-15-18(11-13-27-23)1
    7-10-12-26-22(14-17)28-20
    -6-4-19(25)5-7-20/h4-7,10
    -16,21H,2-3,8-9H2,1H3,(H,
    26,28)(H,27,29,30)/t16-,2
    1-;
    ACGBFWCBVIXTPZ-OQIWPSSASA-N    		 COC1CCC(CC1)C(=O)Nc2cc(ccn2)c3ccnc(c3)Nc
    4ccc(cc4)F; CO[CH]1CC[CH](CC1)C(=O)Nc2cc
    (ccn2)c3ccnc(Nc4ccc(F)cc4)c3; CO[C@H]1CC
    [C@@H](CC1)C(=O)Nc2cc(ccn2)c3ccnc(Nc4ccc
    (F)cc4)c3; O=C(Nc3nccc(c2ccnc(Nc1ccc(F)c
    c1)c2)c3)C4CCC(OC)CC4    		 N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE;
    4-METHOXY-CYCLOHEXANECARBOXYLIC ACID [2'-(4-FLUORO-PHENYLAMINO)-[4,4'] BIPYRIDINYL-2-YL]-AMIDE
    25061 JNL
    CHEMBL1587056
    ZINC000000780577    		 4 C18 H18 N4 O2 InChI=1S/C18H18N4O2/c1-11
    -12(2)20-17-10-14(7-8-16(
    17)19-11)22-18(23)21-13-5
    -4-6-15(9-13)24-3/h4-10H,
    1-3H3,(H2,21,22,23);
    SUIPENOZJSBAFI-UHFFFAOYSA-N    		 COc1cccc(NC(=O)Nc2ccc3nc(C)c(C)nc3c2)c1;
    COc1cccc(c1)NC(=O)Nc1cc2nc(C)c(C)nc2cc1
    ; Cc1c(nc2cc(ccc2n1)NC(=O)Nc3cccc(c3)OC)
    C    		 N-(2,3-dimethylquinoxalin-6-yl)-N'-(3-methoxyphenyl)urea
    25062 JNM
    CHEMBL3274344
    ZINC000000157848    		 1 C11 H14 O3 InChI=1S/C11H14O3/c1-3-4-
    8-5-6-9(13)10(7(2)12)11(8
    )14/h5-6,13-14H,3-4H2,1-2
    H3;
    NMAPMZGVYBPUKX-UHFFFAOYSA-N    		 CCCc1ccc(c(c1O)C(=O)C)O; C(=O)(C)c1c(O)c
    (CCC)ccc1O; CCCc1ccc(O)c(C(C)=O)c1O    		 1-(2,6-dihydroxy-3-propylphenyl)ethan-1-one
    25063 JNN
    CHEMBL4469488
    DB18068    		 1 C13 H11 Cl2 N3 O4 InChI=1S/C13H11Cl2N3O4/c1
    4-9-2-1-7(5-10(9)15)12(19
    )16-4-3-8-6-11(18-22-8)13
    (20)17-21/h1-2,5-6,21H,3-
    4H2,(H,16,19)(H,17,20);
    JFGOILLZIAIYGA-UHFFFAOYSA-N    		 c1cc(c(cc1C(=O)NCCc2cc(no2)C(=O)NO)Cl)Cl
    ; ONC(=O)c1cc(CCNC(=O)c2ccc(Cl)c(Cl)c2)o
    n1    		 5-[2-[(3,4-dichlorophenyl)carbonylamino]ethyl]-~{N}-oxidanyl-1,2-oxazole-3-carboxamide
    25064 JNO
    CHEMBL485323
    DB08026
    ZINC000016052751    		 1 C19 H23 N7 O InChI=1S/C19H23N7O/c1-20-
    18(27)13-25-10-6-14(7-11-
    25)23-19-21-8-5-15(24-19)
    16-12-22-17-4-2-3-9-26(16
    )17/h2-5,8-9,12,14H,6-7,1
    0-11,13H2,1H3,(H,20,27)(H
    ,21,23,24);
    AJLILYAPRHIFAS-UHFFFAOYSA-N    		 CNC(=O)CN1CCC(CC1)Nc2nccc(n2)c3cnc4ccccn
    34; O=C(NC)CN4CCC(Nc3nc(c2cnc1ccccn12)cc
    n3)CC4; CNC(=O)CN1CCC(CC1)Nc2nccc(n2)c3c
    nc4n3cccc4    		 2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide
    25065 JNP
    CHEMBL1413378
    ZINC000004092716    		 1 C11 H12 O3 InChI=1S/C11H12O3/c1-11(2
    )6-9(13)8-4-3-7(12)5-10(8
    )14-11/h3-5,12H,6H2,1-2H3;
    PHEWNYMTGPOCOP-UHFFFAOYSA-N    		 CC1(CC(=O)c2ccc(cc2O1)O)C; c2(O)cc1OC(C)
    (C)CC(c1cc2)=O; CC1(C)CC(=O)c2ccc(O)cc2O
    1    		 7-hydroxy-2,2-dimethyl-2,3-dihydro-4H-1-benzopyran-4-one
    25066 JNQ 1 C16 H23 N3 O5 S2 InChI=1S/C16H23N3O5S2/c1-
    7-11(10(8(2)20)14(21)22)1
    8-12(15(23)24)13(7)26-9-5
    -19(6-9)16-17-3-4-25-16/h
    7-11,13,20H,3-6H2,1-2H3,(
    H,21,22)(H,23,24)/t7-,8-,
    10-,11-,13+/m1/s1;
    FOPUWSKGBIXNGQ-NSOMGTDFSA-N    		 C[C@@H](O)[C@H]([C@@H]1N=C([C@@H](SC2CN(
    C2)C3=NCCS3)[C@@H]1C)C(O)=O)C(O)=O; C[C@
    H]1[C@@H](C(=N[C@H]1[C@@H]([C@@H](C)O)C(
    =O)O)C(=O)O)SC2CN(C2)C3=NCCS3; C[CH](O)[
    CH]([CH]1N=C([CH](SC2CN(C2)C3=NCCS3)[CH]
    1C)C(O)=O)C(O)=O; CC1C(C(=NC1C(C(C)O)C(=
    O)O)C(=O)O)SC2CN(C2)C3=NCCS3    		 (2S,3R,4S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid;
    hydrolysed tebipenem
    25067 JNR 1 C13 H18 N4 O3 InChI=1S/C13H18N4O3/c14-1
    3(15)16-8-4-7-10(12(19)20
    )17-11(18)9-5-2-1-3-6-9/h
    1-3,5-6,10H,4,7-8H2,(H,17
    ,18)(H,19,20)(H4,14,15,16
    )/t10-/m1/s1;
    RSYYQCDERUOEFI-SNVBAGLBSA-N    		 [H]/N=C(\N)/NCCC[C@H](C(=O)O)NC(=O)c1ccc
    cc1; NC(=N)NCCC[CH](NC(=O)c1ccccc1)C(O)=
    O; c1ccc(cc1)C(=O)NC(CCCNC(=N)N)C(=O)O;
    NC(=N)NCCC[C@@H](NC(=O)c1ccccc1)C(O)=O    		 (2~{R})-2-benzamido-5-carbamimidamido-pentanoic acid
    25068 JNS
    ZINC000095920819    		 4 C16 H12 O4 InChI=1S/C16H12O4/c17-16(
    18)14-12(7-6-11-4-2-1-3-5
    -11)8-9-13-15(14)20-10-19
    -13/h1-9H,10H2,(H,17,18)/
    b7-6-;
    CGGVOIQTCFYBHG-SREVYHEPSA-N    		 OC(=O)c1c2OCOc2ccc1\C=C/c3ccccc3; c1ccc(
    cc1)/C=C\c2ccc3c(c2C(=O)O)OCO3; OC(=O)c1
    c2OCOc2ccc1C=Cc3ccccc3; O=C(O)c1c(ccc2OC
    Oc12)/C=C\c3ccccc3; c1ccc(cc1)C=Cc2ccc3c
    (c2C(=O)O)OCO3    		 5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic acid
    25069 JNT 7 C15 H25 N5 O14 P2 InChI=1S/C15H25N5O14P2/c1
    6-13-9-14(18-4-17-13)20(5
    -19-9)15-12(26)11(25)8(33
    -15)3-32-36(29,30)34-35(2
    7,28)31-2-7(23)10(24)6(22
    )1-21/h4-8,10-12,15,21-26
    H,1-3H2,(H,27,28)(H,29,30
    )(H2,16,17,18)/t6-,7+,8+,
    10-,11+,12+,15+/m0/s1;
    QKJRZYRQRSLXSV-AOOZFPJJSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H](
    [C@H](CO)O)O)O)O)O)N; Nc1ncnc2n(cnc12)[C
    H]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH](O
    )[CH](O)[CH](O)CO)[CH](O)[CH]3O; Nc1ncnc
    2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](
    O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C
    @@H](O)[C@H]3O; c1nc(c2c(n1)n(cn2)C3C(C(
    C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(CO)O)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~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate
    25070 JNU 4 C17 H20 F3 N7 InChI=1S/C17H20F3N7/c1-11
    -15(17(18,19)20)21-14-8-6
    -12(23-27(11)14)5-7-13-22
    -16(24-25(13)2)26-9-3-4-1
    0-26/h6,8H,3-5,7,9-10H2,1
    -2H3;
    KVWITRNYMQYSIA-UHFFFAOYSA-N    		 Cc1c(nc2n1nc(cc2)CCc3nc(nn3C)N4CCCC4)C(F
    )(F)F; Cn1nc(nc1CCc2ccc3nc(c(C)n3n2)C(F)
    (F)F)N4CCCC4; Cn1nc(nc1CCc1ccc2nc(c(C)n2
    n1)C(F)(F)F)N1CCCC1    		 (4R)-3-methyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
    25071 JNV
    ZINC000002558079    		 1 C9 H8 Cl2 O InChI=1S/C9H8Cl2O/c1-6(12
    )4-7-2-3-8(10)9(11)5-7/h2
    -3,5H,4H2,1H3;
    AJUAASWQUWIMHM-UHFFFAOYSA-N    		 CC(=O)Cc1ccc(c(c1)Cl)Cl; CC(=O)Cc1ccc(Cl
    )c(Cl)c1; c1(cc(CC(C)=O)ccc1Cl)Cl    		 1-(3,4-dichlorophenyl)propan-2-one
    25072 JNW 8 C13 H12 N2 O5 InChI=1S/C13H12N2O5/c16-1
    0-6-5-9(12(18)15-10)14-11
    (17)7-3-1-2-4-8(7)13(19)2
    0/h1-4,9H,5-6H2,(H,14,17)
    (H,19,20)(H,15,16,18)/t9-
    /m0/s1;
    QTUSGYNZYGYXIN-VIFPVBQESA-N    		 OC(=O)c1ccccc1C(=O)N[C@H]2CCC(=O)NC2=O;
    c1ccc(c(c1)C(=O)N[C@H]2CCC(=O)NC2=O)C(=O
    )O; OC(=O)c1ccccc1C(=O)N[CH]2CCC(=O)NC2=
    O; c1ccc(c(c1)C(=O)NC2CCC(=O)NC2=O)C(=O)
    O    		 2-[[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamoyl]benzoic acid
    25073 JNX 1 C16 H19 N3 O8 S2 InChI=1S/C16H19N3O8S2/c1-
    26-16(14(23)24,19-10(20)5
    -9-3-2-4-28-9)13-18-11(12
    (21)22)8(7-29-13)6-27-15(
    17)25/h2-4,8,13H,5-7H2,1H
    3,(H2,17,25)(H,19,20)(H,2
    1,22)(H,23,24)/t8-,13+,16
    +/m0/s1;
    GMTLEACBDXZSEB-SGEDMPRTSA-N    		 CO[C@]([C@@H]1N=C([C@H](CS1)COC(=O)N)C(=
    O)O)(C(=O)O)NC(=O)Cc2cccs2; COC(C1N=C(C(
    CS1)COC(=O)N)C(=O)O)(C(=O)O)NC(=O)Cc2ccc
    s2; CO[C@](NC(=O)Cc1sccc1)([C@H]2SC[C@H]
    (COC(N)=O)C(=N2)C(O)=O)C(O)=O; CO[C](NC(
    =O)Cc1sccc1)([CH]2SC[CH](COC(N)=O)C(=N2)
    C(O)=O)C(O)=O    		 (2~{R},5~{S})-5-(aminocarbonyloxymethyl)-2-[(1~{S})-1-methoxy-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid;
    hydrolysed cefoxitin
    25074 JNY
    CHEMBL1338376
    ZINC000008648833    		 1 C8 H5 F3 N2 O InChI=1S/C8H5F3N2O/c1-4-2
    -6(8(9,10)11)5(3-12)7(14)
    13-4/h2H,1H3,(H,13,14);
    IMPQPQKUDMOZHV-UHFFFAOYSA-N    		 CC1=CC(=C(C(=O)N1)C#N)C(F)(F)F; CC1=CC(=
    C(C#N)C(=O)N1)C(F)(F)F; CC1=CC(C(F)(F)F)
    =C(C#N)C(N1)=O    		 6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
    25075 JNZ
    CHEMBL1331627
    ZINC000003954002    		 2 C7 H7 N3 InChI=1S/C7H7N3/c8-7-5-3-
    1-2-4-6(5)9-10-7/h1-4H,(H
    3,8,9,10);
    YDTDKKULPWTHRV-UHFFFAOYSA-N    		 c1ccc2c(c1)c(n[nH]2)N; n2c(c1ccccc1n2)N;
    Nc1n[nH]c2ccccc12    		 1H-indazol-3-amine
    25076 JO0 2 C15 H15 Cl2 N5 InChI=1S/C15H15Cl2N5/c16-
    10-3-1-2-9(6-10)7-22-8-18
    -12-13(19-11-4-5-11)20-15
    (17)21-14(12)22/h1-3,6,11
    ,18H,4-5,7-8H2,(H,19,20,2
    1);
    XGODRLQJWOBUMJ-UHFFFAOYSA-N    		 Clc1cccc(CN2CNc3c(NC4CC4)nc(Cl)nc23)c1;
    c1cc(cc(c1)Cl)CN2CNc3c2nc(nc3NC4CC4)Cl    		 2-chloranyl-9-[(3-chlorophenyl)methyl]-~{N}-cyclopropyl-7,8-dihydropurin-6-amine
    25077 JO1
    CHEMBL4545111
    ZINC000001019104    		 10 C10 H11 N3 O S InChI=1S/C10H11N3OS/c1-13
    -9(4-5-12-13)10(14)11-7-8
    -3-2-6-15-8/h2-6H,7H2,1H3
    ,(H,11,14);
    KZOMSPKSWBGZMC-UHFFFAOYSA-N    		 Cn1c(ccn1)C(=O)NCc2cccs2; C(c1sccc1)NC(c
    2ccnn2C)=O; Cn1nccc1C(=O)NCc2sccc2    		 1-methyl-N-[(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide
    25078 JO2 3 C12 H9 N3 O7 InChI=1S/C12H9N3O7/c16-9-
    4-8(11(18)14-9)13-10(17)7
    -3-5(15(21)22)1-2-6(7)12(
    19)20/h1-3,8H,4H2,(H,13,1
    7)(H,19,20)(H,14,16,18)/t
    8-/m0/s1;
    QDQOIENHMXVJIB-QMMMGPOBSA-N    		 c1cc(c(cc1[N+](=O)[O-])C(=O)NC2CC(=O)NC2
    =O)C(=O)O; OC(=O)c1ccc(cc1C(=O)N[C@H]2CC
    (=O)NC2=O)[N+]([O-])=O; c1cc(c(cc1[N+](=
    O)[O-])C(=O)N[C@H]2CC(=O)NC2=O)C(=O)O; O
    C(=O)c1ccc(cc1C(=O)N[CH]2CC(=O)NC2=O)[N+
    ]([O-])=O    		 2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-4-nitro-benzoic acid
    25079 JO3
    ZINC000000391200    		 1 C5 H8 O4 InChI=1S/C5H8O4/c1-3(5(8)
    9)2-4(6)7/h3H,2H2,1H3,(H,
    6,7)(H,8,9)/t3-/m1/s1;
    WXUAQHNMJWJLTG-GSVOUGTGSA-N    		 CC(CC(=O)O)C(=O)O; C[C@H](CC(O)=O)C(O)=O
    ; C[CH](CC(O)=O)C(O)=O; O=C(O)CC(C(=O)O)
    C    		 (2R)-2-methylbutanedioic acid
    25080 JO4
    CHEMBL107518
    ZINC000000060939    		 3 C13 H10 O3 InChI=1S/C13H10O3/c14-13(
    15)10-6-8-12(9-7-10)16-11
    -4-2-1-3-5-11/h1-9H,(H,14
    ,15);
    RYAQFHLUEMJOMF-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2ccc(cc2)C(=O)O; OC(=O)c1ccc
    (Oc2ccccc2)cc1; c1ccccc1Oc2ccc(C(=O)O)cc
    2    		 4-phenoxybenzoic acid
    25081 JO5 1 C12 H9 N3 O4 InChI=1S/C12H9N3O4/c13-6-
    3-1-2-5-9(6)12(19)15(11(5
    )18)7-4-8(16)14-10(7)17/h
    1-3,7H,4,13H2,(H,14,16,17
    )/t7-/m0/s1;
    MSHTVRYXGFREAN-ZETCQYMHSA-N    		 Nc1cccc2C(=O)N([C@H]3CC(=O)NC3=O)C(=O)c1
    2; c1cc2c(c(c1)N)C(=O)N(C2=O)C3CC(=O)NC3
    =O; c1cc2c(c(c1)N)C(=O)N(C2=O)[C@H]3CC(=
    O)NC3=O; Nc1cccc2C(=O)N([CH]3CC(=O)NC3=O
    )C(=O)c12    		 4-azanyl-2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]isoindole-1,3-dione
    25082 JO6 4 C16 H11 Cl3 N4 S InChI=1S/C16H11Cl3N4S/c1-
    8-10(18)7-11(19)16-21-14(
    22-23(8)16)4-5-15-20-12-6
    -9(17)2-3-13(12)24-15/h2-
    3,6-7H,4-5H2,1H3;
    CRLLFUHLFGZCBQ-UHFFFAOYSA-N    		 Cc1c(cc(c2n1nc(n2)CCc3nc4cc(ccc4s3)Cl)Cl
    )Cl; Cc1n2nc(CCc3sc4ccc(Cl)cc4n3)nc2c(Cl
    )cc1Cl; Clc1cc(Cl)c(C)n2nc(nc12)CCc1nc2c
    c(Cl)ccc2s1    		 (4S)-6,8-dichloro-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-5-methyl[1,2,4]triazolo[1,5-a]pyridine
    25083 JO7 2 C10 H19 N O4 S InChI=1S/C10H19NO4S/c1-15
    -10-6-11(16(2,13)14)7-3-4
    -9(12)8(10)5-7/h7-10,12H,
    3-6H2,1-2H3/t7-,8-,9-,10+
    /m1/s1;
    JFMNJHCRCCEEHH-KYXWUPHJSA-N    		 COC1CN(C2CCC(C1C2)O)S(=O)(=O)C; COC1CN(C
    2CCC(O)C1C2)S(=O)(C)=O; CO[C@H]1CN([C@@H
    ]2CC[C@H]([C@H]1C2)O)S(=O)(=O)C; CO[CH]1
    CN([CH]2CC[CH](O)[CH]1C2)[S](C)(=O)=O; C
    O[C@H]1CN([C@@H]2CC[C@@H](O)[C@H]1C2)[S]
    (C)(=O)=O    		 (1R,4R,5R,6R)-4-methoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonan-6-ol
    25084 JO8 1 C12 H11 N3 O5 InChI=1S/C12H11N3O5/c13-6
    -3-1-2-5(12(19)20)9(6)11(
    18)14-7-4-8(16)15-10(7)17
    /h1-3,7H,4,13H2,(H,14,18)
    (H,19,20)(H,15,16,17)/t7-
    /m0/s1;
    OHXATMBWWVLISO-ZETCQYMHSA-N    		 c1cc(c(c(c1)N)C(=O)NC2CC(=O)NC2=O)C(=O)O
    ; c1cc(c(c(c1)N)C(=O)N[C@H]2CC(=O)NC2=O)
    C(=O)O; Nc1cccc(C(O)=O)c1C(=O)N[CH]2CC(=
    O)NC2=O; Nc1cccc(C(O)=O)c1C(=O)N[C@H]2CC
    (=O)NC2=O    		 3-azanyl-2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]benzoic acid
    25085 JO9 1 C15 H25 N3 O4 S InChI=1S/C15H25N3O4S/c1-1
    5(2)11(14(21)22)17-12(23-
    15)10(16-9-19)13(20)18-7-
    5-3-4-6-8-18/h9-12,17H,3-
    8H2,1-2H3,(H,16,19)(H,21,
    22)/t10-,11-,12+/m0/s1;
    PMJUGUXXJDBOJL-SDDRHHMPSA-N    		 CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC=O)C(=O)
    N2CCCCCC2; CC1(C)S[C@@H](N[C@H]1C(O)=O)[
    C@H](NC=O)C(=O)N2CCCCCC2; CC1(C(NC(S1)C(
    C(=O)N2CCCCCC2)NC=O)C(=O)O)C; CC1([C@@H]
    (N[C@H](S1)[C@@H](C(=O)N2CCCCCC2)NC=O)C(
    =O)O)C    		 (2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
    mecillinam degradation product
    25086 JOA 1 C11 H21 N O4 S InChI=1S/C11H21NO4S/c1-15
    -10-5-4-8-6-9(10)11(16-2)
    7-12(8)17(3,13)14/h8-11H,
    4-7H2,1-3H3/t8-,9-,10-,11
    +/m1/s1;
    KAAQHBAJQWLEIG-DBIOUOCHSA-N    		 CO[CH]1CC[CH]2C[CH]1[CH](CN2[S](C)(=O)=O
    )OC; CO[C@@H]1CC[C@@H]2C[C@H]1[C@H](CN2[
    S](C)(=O)=O)OC; COC1CCC2CC1C(CN2S(=O)(=O
    )C)OC; CO[C@@H]1CC[C@@H]2C[C@H]1[C@H](CN
    2S(=O)(=O)C)OC; C1C(C2C(OC)CCC(N1S(C)(=O
    )=O)C2)OC    		 (1R,4R,5R,6R)-4,6-dimethoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane
    25087 JOB 2 C12 H9 N3 O4 InChI=1S/C12H9N3O4/c13-5-
    1-2-6-7(3-5)12(19)15(11(6
    )18)8-4-9(16)14-10(8)17/h
    1-3,8H,4,13H2,(H,14,16,17
    )/t8-/m0/s1;
    ZQAUOFWDVHCTPN-QMMMGPOBSA-N    		 c1cc2c(cc1N)C(=O)N(C2=O)[C@H]3CC(=O)NC3=
    O; Nc1ccc2C(=O)N([CH]3CC(=O)NC3=O)C(=O)c
    2c1; Nc1ccc2C(=O)N([C@H]3CC(=O)NC3=O)C(=
    O)c2c1; c1cc2c(cc1N)C(=O)N(C2=O)C3CC(=O)
    NC3=O    		 5-azanyl-2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]isoindole-1,3-dione
    25088 JOC 0 C42 H54 O20 InChI=1S/C42H54O20/c1-15-
    11-20-27(31(48)29-28(32(2
    0)52-8)22(12-21(45)30(29)
    47)58-25-14-38(6,49)35(16
    (2)55-25)57-19(5)44)33-26
    (15)34-36-41(60-33,39(7,5
    0)42(61-34,62-36)37(53-9)
    54-10)59-24-13-23(46)40(5
    1,17(3)43)18(4)56-24/h11,
    16,18,21-25,34-37,45-46,4
    8-51H,12-14H2,1-10H3/t16-
    ,18-,21-,22-,23+,24-,25-,
    34-,35+,36-,38+,39-,40+,4
    1+,42-/m0/s1;
    PIWJWGPLBZINMG-NVJOEFDOSA-N    		 Cc1cc2c(c(c3c(c2OC)[C@H](C[C@@H](C3=O)O)
    O[C@H]4C[C@@]([C@@H]([C@@H](O4)C)OC(=O)C
    )(C)O)O)c5c1[C@H]6[C@H]7[C@@](O5)([C@]([
    C@@](O6)(O7)C(OC)OC)(C)O)O[C@H]8C[C@H]([
    C@]([C@@H](O8)C)(C(=O)C)O)O; COC(OC)[C]1
    2O[CH]3[CH](O1)[C](O[CH]4C[CH](O)[C](O)(
    [CH](C)O4)C(C)=O)(Oc5c3c(C)cc6c(OC)c7[CH
    ](C[CH](O)C(=O)c7c(O)c56)O[CH]8C[C](C)(O
    )[CH](OC(C)=O)[CH](C)O8)[C]2(C)O; Cc1cc2
    c(c(c3c(c2OC)C(CC(C3=O)O)OC4CC(C(C(O4)C)
    OC(=O)C)(C)O)O)c5c1C6C7C(O5)(C(C(O6)(O7)
    C(OC)OC)(C)O)OC8CC(C(C(O8)C)(C(=O)C)O)O;
    COC(OC)[C@]12O[C@@H]3[C@H](O1)[C@@](O[C
    @H]4C[C@@H](O)[C@](O)([C@H](C)O4)C(C)=O)
    (Oc5c3c(C)cc6c(OC)c7[C@H](C[C@H](O)C(=O)
    c7c(O)c56)O[C@H]8C[C@@](C)(O)[C@H](OC(C)
    =O)[C@H](C)O8)[C@]2(C)O    		 Trioxacarcin A, bound form
    25089 JOD 1 C9 H13 N O3 InChI=1S/C9H13NO3/c11-8-1
    0-6-1-3-9(12,4-2-6)7(10)5
    -13-8/h6-7,12H,1-5H2/t6-,
    7-,9-/m0/s1;
    MSUGLWGWBLRILS-ZKWXMUAHSA-N    		 C1CC2(CCC1N3C2COC3=O)O; C1CC2(CCC1N3[C@H
    ]2COC3=O)O; OC12CCC(CC1)N3[CH]2COC3=O; C
    2C1C3(O)CCC(N1C(O2)=O)CC3; OC12CCC(CC1)N
    3[C@H]2COC3=O    		 (5S,8R,8aS)-8-hydroxyhexahydro-3H-5,8-ethano[1,3]oxazolo[3,4-a]pyridin-3-one
    25090 JOE 1 C12 H9 N3 O7 InChI=1S/C12H9N3O7/c16-8-
    4-6(11(18)14-8)13-10(17)5
    -2-1-3-7(15(21)22)9(5)12(
    19)20/h1-3,6H,4H2,(H,13,1
    7)(H,19,20)(H,14,16,18)/t
    6-/m0/s1;
    DWGKCZUFQWKKEW-LURJTMIESA-N    		 OC(=O)c1c(cccc1[N+]([O-])=O)C(=O)N[C@H]2
    CC(=O)NC2=O; OC(=O)c1c(cccc1[N+]([O-])=O
    )C(=O)N[CH]2CC(=O)NC2=O; c1cc(c(c(c1)[N+
    ](=O)[O-])C(=O)O)C(=O)NC2CC(=O)NC2=O; c1
    cc(c(c(c1)[N+](=O)[O-])C(=O)O)C(=O)N[C@H
    ]2CC(=O)NC2=O    		 2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-6-nitro-benzoic acid
    25091 JOF 4 C11 H9 Cl N2 O2 InChI=1S/C11H9ClN2O2/c1-1
    4-4-5-8-7(15)3-2-6(12)10(
    8)13-9(5)11(14)16/h2-3,13
    ,15H,4H2,1H3;
    VCDDTNDQCNEJNO-UHFFFAOYSA-N    		 O=C1c2[NH]c3c(Cl)ccc(O)c3c2CN1C; CN1Cc2c
    ([nH]c3c(Cl)ccc(O)c23)C1=O; CN1Cc2c3c(cc
    c(c3[nH]c2C1=O)Cl)O    		 5-chloro-8-hydroxy-2-methyl-1,4-dihydropyrrolo[3,4-b]indol-3(2H)-one
    25092 JOG 1 C15 H20 N2 O3 InChI=1S/C15H20N2O3/c18-1
    3-7-6-11-8-12(13)14(19)9-
    17(11)15(20)16-10-4-2-1-3
    -5-10/h1-5,11-14,18-19H,6
    -9H2,(H,16,20)/t11-,12-,1
    3+,14+/m1/s1;
    JCBMUSSCLKFNPY-MQYQWHSLSA-N    		 c1ccc(cc1)NC(=O)N2CC(C3CC2CCC3O)O; O[C@H
    ]1CC[C@@H]2C[C@H]1[C@@H](O)CN2C(=O)Nc3cc
    ccc3; c1ccc(cc1)NC(=O)N2C[C@@H]([C@@H]3C
    [C@H]2CC[C@@H]3O)O; C2N(C1CCC(O)C(C1)C2O
    )C(=O)Nc3ccccc3; O[CH]1CC[CH]2C[CH]1[CH]
    (O)CN2C(=O)Nc3ccccc3    		 (1R,4R,5R,6S)-4,6-dihydroxy-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carboxamide
    25093 JOH 1 C12 H7 N3 O6 InChI=1S/C12H7N3O6/c16-8-
    4-7(10(17)13-8)14-11(18)5
    -2-1-3-6(15(20)21)9(5)12(
    14)19/h1-3,7H,4H2,(H,13,1
    6,17)/t7-/m0/s1;
    NSOHSQDNWATGPD-ZETCQYMHSA-N    		 c1cc2c(c(c1)[N+](=O)[O-])C(=O)N(C2=O)C3C
    C(=O)NC3=O; [O-][N+](=O)c1cccc2C(=O)N([C
    H]3CC(=O)NC3=O)C(=O)c12; c1cc2c(c(c1)[N+
    ](=O)[O-])C(=O)N(C2=O)[C@H]3CC(=O)NC3=O;
    [O-][N+](=O)c1cccc2C(=O)N([C@H]3CC(=O)N
    C3=O)C(=O)c12    		 2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-4-nitro-isoindole-1,3-dione
    25094 JOI 1 C15 H23 N3 O5 S InChI=1S/C15H23N3O5S/c1-7
    (19)12(14(20)21)10-5-11(1
    3(17-10)15(22)23)24-9-3-4
    -18(6-9)8(2)16/h7,9-12,16
    ,19H,3-6H2,1-2H3,(H,20,21
    )(H,22,23)/b16-8+/t7-,9+,
    10-,11+,12-/m1/s1;
    ZWNVBHGNWGLVDB-DXBWQDCPSA-N    		 C[CH](O)[CH]([CH]1C[CH](S[CH]2CCN(C2)C(C
    )=N)C(=N1)C(O)=O)C(O)=O; C[C@@H](O)[C@H]
    ([C@H]1C[C@H](S[C@H]2CCN(C2)C(C)=N)C(=N1
    )C(O)=O)C(O)=O; CC(C(C1CC(C(=N1)C(=O)O)S
    C2CCN(C2)C(=N)C)C(=O)O)O; [H]/N=C(\C)/N1
    CC[C@@H](C1)S[C@H]2C[C@@H](N=C2C(=O)O)[C
    @@H]([C@@H](C)O)C(=O)O    		 (2R,4S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid;
    hydrolysed panipenem
    25095 JOJ
    ZINC000002159647    		 1 C5 H5 Cl2 N3 S InChI=1S/C5H5Cl2N3S/c6-4-
    5(7)10(2-9-4)1-3(8)11/h2H
    ,1H2,(H2,8,11);
    LDYDMLUTTJALOR-UHFFFAOYSA-N    		 c1nc(c(n1CC(=S)N)Cl)Cl; c1(n(CC(N)=S)cnc
    1Cl)Cl; NC(=S)Cn1cnc(Cl)c1Cl    		 2-(4,5-dichloro-1H-imidazol-1-yl)ethanethioamide
    25096 JOK 1 C13 H14 N2 O3 InChI=1S/C13H14N2O3/c16-1
    1(7-6-9-4-2-1-3-5-9)14-10
    -8-12(17)15-13(10)18/h1-5
    ,10H,6-8H2,(H,14,16)(H,15
    ,17,18)/t10-/m0/s1;
    VPQQSXIHDPBURE-JTQLQIEISA-N    		 O=C(CCc1ccccc1)N[CH]2CC(=O)NC2=O; c1ccc(
    cc1)CCC(=O)NC2CC(=O)NC2=O; c1ccc(cc1)CCC
    (=O)N[C@H]2CC(=O)NC2=O; O=C(CCc1ccccc1)N
    [C@H]2CC(=O)NC2=O    		 ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-3-phenyl-propanamide
    25097 JOM
    CHEMBL4588130
    ZINC000000098797    		 1 C9 H6 F3 N3 S2 InChI=1S/C9H6F3N3S2/c10-9
    (11,12)5-1-3-6(4-2-5)13-7
    -14-15-8(16)17-7/h1-4H,(H
    ,13,14)(H,15,16);
    ZYXQGZKFNXNWHP-UHFFFAOYSA-N    		 C2(Nc1ccc(cc1)C(F)(F)F)=NNC(=S)S2; c1cc(
    ccc1C(F)(F)F)NC2=NNC(=S)S2; FC(F)(F)c1cc
    c(NC2=NNC(=S)S2)cc1    		 5-{[4-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazole-2(3H)-thione
    25098 JON 1 C10 H15 N3 O4 InChI=1S/C10H15N3O4/c14-8
    -4-7(9(15)13-8)12-10(16)1
    7-5-6-2-1-3-11-6/h6-7,11H
    ,1-5H2,(H,12,16)(H,13,14,
    15)/t6-,7-/m0/s1;
    BROVZDKFOULGAP-BQBZGAKWSA-N    		 O=C1C[C@H](NC(=O)OC[C@@H]2CCCN2)C(=O)N1;
    C1C[C@H](NC1)COC(=O)N[C@H]2CC(=O)NC2=O;
    O=C1C[CH](NC(=O)OC[CH]2CCCN2)C(=O)N1; C
    1CC(NC1)COC(=O)NC2CC(=O)NC2=O    		 [(2~{S})-pyrrolidin-2-yl]methyl ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate
    25099 JOO 4 C20 H14 F2 N4 O3 S InChI=1S/C20H14F2N4O3S/c1
    -30(28,29)15-4-2-3-14(12-
    15)25-10-8-19(27)20(24-25
    )17-7-9-23-26(17)18-11-13
    (21)5-6-16(18)22/h2-12H,1
    H3;
    IGNVDUCPAMHXJG-UHFFFAOYSA-N    		 CS(=O)(=O)c1cccc(c1)N1C=CC(=O)C(=N1)c1cc
    nn1c1cc(F)ccc1F; CS(=O)(=O)c1cccc(c1)N2C
    =CC(=O)C(=N2)c3ccnn3c4cc(ccc4F)F; C[S](=
    O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c
    4cc(F)ccc4F    		 3-[1-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(methanesulfonyl)phenyl]pyridazin-4(1H)-one
    25100 JOP 1 C11 H20 N2 O S InChI=1S/C11H20N2OS/c1-7(
    14)6-12-11(15)13-10-5-8-2
    -3-9(10)4-8/h7-10,14H,2-6
    H2,1H3,(H2,12,13,15)/t7-,
    8+,9-,10+/m1/s1;
    XKFOGPZJONXOKW-RGOKHQFPSA-N    		 C[CH](O)CNC(=S)N[CH]1C[CH]2CC[CH]1C2; C[
    C@H](CNC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2)O;
    CC(CNC(=S)NC1CC2CCC1C2)O; C[C@@H](O)CNC
    (=S)N[C@H]1C[C@H]2CC[C@@H]1C2; C1C(NC(NC
    C(C)O)=S)C2CCC1C2    		 N-[(1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl]-N'-[(2R)-2-hydroxypropyl]thiourea
    25101 JOQ 1 C13 H15 N3 O4 InChI=1S/C13H15N3O4/c14-6
    -8-1-3-9(4-2-8)7-20-13(19
    )15-10-5-11(17)16-12(10)1
    8/h1-4,10H,5-7,14H2,(H,15
    ,19)(H,16,17,18)/t10-/m0/
    s1;
    PPHDAIUDWPTCMT-JTQLQIEISA-N    		 NCc1ccc(COC(=O)N[C@H]2CC(=O)NC2=O)cc1; c
    1cc(ccc1CN)COC(=O)NC2CC(=O)NC2=O; c1cc(c
    cc1CN)COC(=O)N[C@H]2CC(=O)NC2=O; NCc1ccc
    (COC(=O)N[CH]2CC(=O)NC2=O)cc1    		 [4-(aminomethyl)phenyl]methyl ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate
    25102 JOR
    ZINC000019516665    		 2 C8 H8 F N O4 S InChI=1S/C8H8FNO4S/c1-15(
    13,14)10-7-3-2-5(9)4-6(7)
    8(11)12/h2-4,10H,1H3,(H,1
    1,12);
    QDIQHFNTURTELA-UHFFFAOYSA-N    		 C[S](=O)(=O)Nc1ccc(F)cc1C(O)=O; CS(=O)(=
    O)Nc1ccc(cc1C(=O)O)F    		 5-fluoranyl-2-(methylsulfonylamino)benzoic acid
    25103 JOS
    ZINC000263620874    		 0 C42 H69 N O15 InChI=1S/C42H69NO15/c1-23
    (2)19-32(47)56-40-27(6)53
    -34(22-42(40,8)50)57-37-2
    6(5)54-41(36(49)35(37)43(
    9)10)58-38-29(17-18-44)20
    -24(3)30(46)16-14-12-13-1
    5-25(4)52-33(48)21-31(39(
    38)51-11)55-28(7)45/h12-1
    5,18,23-27,29-31,34-41,46
    ,49-50H,16-17,19-22H2,1-1
    1H3/b14-12+,15-13-/t24-,2
    5-,26-,27+,29+,30+,31-,34
    +,35-,36-,37-,38+,39+,40+
    ,41+,42-/m1/s1;
    PDCICSSHRGGICK-BVVLUKMUSA-N    		 C[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H](CC(=
    O)O[C@@H](/C=C\C=C\C[C@@H]1O)C)OC(=O)C)O
    C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)
    O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC
    (C)C)(C)O)N(C)C)O)CC=O; CO[CH]1[CH](CC(=
    O)O[CH](C)C=CC=CC[CH](O)[CH](C)C[CH](CC=
    O)[CH]1O[CH]2O[CH](C)[CH](O[CH]3C[C](C)(
    O)[CH](OC(=O)CC(C)C)[CH](C)O3)[CH]([CH]2
    O)N(C)C)OC(C)=O; O=C(OC1C(O)(C)CC(OC1C)O
    C3C(OC(OC2C(OC)C(OC(=O)C)CC(=O)OC(C=CC=C
    CC(O)C(C)CC2CC=O)C)C(O)C3N(C)C)C)CC(C)C;
    CC1CC(C(C(C(CC(=O)OC(C=CC=CCC1O)C)OC(=O
    )C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(
    =O)CC(C)C)(C)O)N(C)C)O)CC=O; CO[C@H]1[C@
    @H](CC(=O)O[C@H](C)\C=C/C=C/C[C@H](O)[C@
    H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C
    )[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)
    CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)O
    C(C)=O    		 (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10S,12E,14Z,16R)-4-(ACETYLOXY)-10-HYDROXY-5-METHOXY-9,16-DIMETHYL-2-OXO-7-(2-OXOETHYL)OXACYCLOHEXADECA-12,14-DIEN-6-YL]OXY}-4-(DIMETHYLAMINO)-5-HYDROXY-2-METHYLTETRAHYDRO-2H-PYRAN-3-YL]OXY}-4-HYDROXY-2,4-DIMETHYLTETRAHYDRO-2H-PYRAN-3-YL 3-METHYLBUTANOATE;
    JOSAMYCIN
    25104 JOT 1 C12 H12 N2 O3 InChI=1S/C12H12N2O3/c15-1
    0(6-8-4-2-1-3-5-8)13-9-7-
    11(16)14-12(9)17/h1-5,9H,
    6-7H2,(H,13,15)(H,14,16,1
    7)/t9-/m0/s1;
    ZTMDMWMWWGOUHX-VIFPVBQESA-N    		 O=C1C[C@H](NC(=O)Cc2ccccc2)C(=O)N1; c1cc
    c(cc1)CC(=O)NC2CC(=O)NC2=O; O=C1C[CH](NC
    (=O)Cc2ccccc2)C(=O)N1; c1ccc(cc1)CC(=O)N
    [C@H]2CC(=O)NC2=O    		 ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-2-phenyl-ethanamide
    25105 JOU 1 C15 H19 N7 O6 S3 InChI=1S/C15H19N7O6S3/c1-
    22-14(19-20-21-22)31-6-8-
    5-30-12(17-10(8)11(24)25)
    15(28-2,13(26)27)18-9(23)
    7-29-4-3-16/h8,12H,4-7H2,
    1-2H3,(H,18,23)(H,24,25)(
    H,26,27)/t8-,12-,15-/m1/s
    1;
    VZQGYYZNCGIOGL-AOAMOSOWSA-N    		 Cn1c(nnn1)SC[C@H]2CS[C@@H](N=C2C(=O)O)[C
    @@](C(=O)O)(NC(=O)CSCC#N)OC; CO[C@](NC(=
    O)CSCC#N)([C@H]1SC[C@H](CSc2nnnn2C)C(=N1
    )C(O)=O)C(O)=O; CO[C](NC(=O)CSCC#N)([CH]
    1SC[CH](CSc2nnnn2C)C(=N1)C(O)=O)C(O)=O;
    Cn1c(nnn1)SCC2CSC(N=C2C(=O)O)C(C(=O)O)(N
    C(=O)CSCC#N)OC    		 (2R,5R)-2-[(1S)-1-[2-(cyanomethylsulfanyl)ethanoylamino]-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
    hydrolysed cefmetazole
    25106 JOV
    ZINC000000621626    		 10 C11 H14 Cl N O2 InChI=1S/C11H14ClNO2/c1-1
    1(2,7-14)13-10(15)8-4-3-5
    -9(12)6-8/h3-6,14H,7H2,1-
    2H3,(H,13,15);
    XZDXDRPMHCVWBK-UHFFFAOYSA-N    		 CC(C)(CO)NC(=O)c1cccc(c1)Cl; CC(C)(CO)NC
    (=O)c1cccc(Cl)c1; c1ccc(cc1C(NC(C)(CO)C)
    =O)Cl    		 3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
    25107 JOW 1 C17 H19 N3 O7 InChI=1S/C17H19N3O7/c21-1
    3(5-6-15(23)24)18-8-10-1-
    3-11(4-2-10)9-27-17(26)19
    -12-7-14(22)20-16(12)25/h
    1-4,12H,5-9H2,(H,18,21)(H
    ,19,26)(H,23,24)(H,20,22,
    25)/t12-/m0/s1;
    GOZKVJYDZYJVDH-LBPRGKRZSA-N    		 OC(=O)CCC(=O)NCc1ccc(COC(=O)N[CH]2CC(=O)
    NC2=O)cc1; c1cc(ccc1CNC(=O)CCC(=O)O)COC(
    =O)NC2CC(=O)NC2=O; c1cc(ccc1CNC(=O)CCC(=
    O)O)COC(=O)N[C@H]2CC(=O)NC2=O; OC(=O)CCC
    (=O)NCc1ccc(COC(=O)N[C@H]2CC(=O)NC2=O)cc
    1    		 4-[[4-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]methylamino]-4-oxidanylidene-butanoic acid
    25108 JOX
    ZINC000000155115    		 4 C6 H2 Cl2 O2 InChI=1S/C6H2Cl2O2/c7-4-1
    -3(9)2-5(8)6(4)10/h1-2H;
    JCARTGJGWCGSSU-UHFFFAOYSA-N    		 C1=C(C(=O)C(=CC1=O)Cl)Cl; ClC1=CC(=O)C=C
    (Cl)C1=O    		 2,6-bis(chloranyl)cyclohexa-2,5-diene-1,4-dione
    25109 JOY
    ZINC000007719329    		 1 C11 H9 N3 InChI=1S/C11H9N3/c12-8-10
    -2-4-11(5-3-10)9-14-7-1-6
    -13-14/h1-7H,9H2;
    FPZADNOIMZEBTC-UHFFFAOYSA-N    		 c1cnn(c1)Cc2ccc(cc2)C#N; c1cn(nc1)Cc2ccc
    (C#N)cc2; N#Cc1ccc(Cn2cccn2)cc1    		 4-[(1H-pyrazol-1-yl)methyl]benzonitrile
    25110 JOZ
    CHEMBL1688212
    ZINC000005603571    		 1 C9 H9 N O InChI=1S/C9H9NO/c11-9-8-4
    -2-1-3-7(8)5-6-10-9/h1-4H
    ,5-6H2,(H,10,11);
    YWPMKTWUFVOFPL-UHFFFAOYSA-N    		 O=C2c1c(cccc1)CCN2; O=C1NCCc2ccccc12; c1
    ccc2c(c1)CCNC2=O    		 3,4-dihydroisoquinolin-1(2H)-one
    25111 JP0 4 C24 H22 N4 O3 InChI=1S/C24H22N4O3/c1-31
    -19-13-11-17(12-14-19)15-
    28(24(30)25-18-7-3-2-4-8-
    18)16-22-26-21-10-6-5-9-2
    0(21)23(29)27-22/h2-14H,1
    5-16H2,1H3,(H,25,30)(H,26
    ,27,29);
    XTEZXFQBNHHUBP-UHFFFAOYSA-N    		 COc1ccc(cc1)CN(CC1=Nc2ccccc2C(=O)N1)C(=O
    )Nc1ccccc1; COc1ccc(cc1)CN(CC2=Nc3ccccc3
    C(=O)N2)C(=O)Nc4ccccc4; COc1ccc(CN(CC2=N
    c3ccccc3C(=O)N2)C(=O)Nc4ccccc4)cc1    		 N-[(4-methoxyphenyl)methyl]-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-N'-phenylurea
    25112 JP1
    CHEMBL198831
    ZINC000028529129    		 2 C17 H16 Cl2 N2 O4 InChI=1S/C17H16Cl2N2O4/c1
    8-11-1-3-16(14(22)9-11)25
    -15-4-2-12(10-13(15)19)20
    -17(23)21-5-7-24-8-6-21/h
    1-4,9-10,22H,5-8H2,(H,20,
    23);
    SYRBFAPNWNPMEH-UHFFFAOYSA-N    		 Oc1cc(Cl)ccc1Oc2ccc(NC(=O)N3CCOCC3)cc2Cl
    ; O=C(Nc2ccc(Oc1ccc(Cl)cc1O)c(Cl)c2)N3CC
    OCC3; c1cc(c(cc1NC(=O)N2CCOCC2)Cl)Oc3ccc
    (cc3O)Cl    		 N-[3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)PHENYL]MORPHOLINE-4-CARBOXAMIDE
    25113 JP2
    CHEMBL1738820
    ZINC000006090930    		 1 C7 H5 N5 O3 InChI=1S/C7H5N5O3/c8-7-11
    -4-3(5(13)12-7)9-1-2(10-4
    )6(14)15/h1H,(H,14,15)(H3
    ,8,10,11,12,13);
    NZLJLZVXWBEGCE-UHFFFAOYSA-N    		 NC1=NC(=O)c2ncc(nc2N1)C(O)=O; c1c(nc2c(n
    1)C(=O)N=C(N2)N)C(=O)O; O=C(O)c1nc2c(nc1
    )C(=O)N=C(N)N2    		 2-amino-4-oxo-1,4-dihydropteridine-7-carboxylic acid
    25114 JP3
    CHEMBL1738821
    ZINC000066156890    		 1 C12 H10 N6 O3 InChI=1S/C12H10N6O3/c13-1
    2-17-9-8(11(20)18-12)14-5
    -7(16-9)10(19)15-4-6-2-1-
    3-21-6/h1-3,5H,4H2,(H,15,
    19)(H3,13,16,17,18,20);
    UUEDARIHQQJVFX-UHFFFAOYSA-N    		 NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCc3occc3; c1
    cc(oc1)CNC(=O)c2cnc3c(n2)N=C(NC3=O)N; O=
    C(NCc1occc1)c2nc3N=C(N)NC(=O)c3nc2    		 2-amino-N-(furan-2-ylmethyl)-4-oxo-3,4-dihydropteridine-7-carboxamide
    25115 JP4
    ZINC000000159007    		 2 C11 H15 N O2 InChI=1S/C11H15NO2/c13-9-
    10-3-1-2-4-11(10)12-5-7-1
    4-8-6-12/h1-4,13H,5-9H2;
    MYGVYNRBQSAMIF-UHFFFAOYSA-N    		 C1COCCN1c2ccccc2CO; c1ccc(c(c1)CO)N2CCOC
    C2; OCc1ccccc1N2CCOCC2    		 [2-(morpholin-4-yl)phenyl]methanol
    25116 JP5
    CHEMBL26221
    ZINC000012650725    		 2 C12 H12 N2 O4 InChI=1S/C12H12N2O4/c15-1
    0-6-9(11(16)14-10)13-12(1
    7)18-7-8-4-2-1-3-5-8/h1-5
    ,9H,6-7H2,(H,13,17)(H,14,
    15,16)/t9-/m0/s1;
    QRQMHYISDDHZBY-VIFPVBQESA-N    		 c1ccc(cc1)COC(=O)N[C@H]2CC(=O)NC2=O; c1c
    cc(cc1)COC(=O)NC2CC(=O)NC2=O; O=C1C[C@H]
    (NC(=O)OCc2ccccc2)C(=O)N1; O=C1C[CH](NC(
    =O)OCc2ccccc2)C(=O)N1    		 (phenylmethyl) ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate
    25117 JP7 1 C14 H16 N2 O3 InChI=1S/C14H16N2O3/c1-18
    -10-2-3-11-12(6-10)19-8-9
    -7-16-13(17)4-5-15(16)14(
    9)11/h2-3,6,9,14H,4-5,7-8
    H2,1H3/t9-,14+/m0/s1;
    RYDULTLYDAYDHF-LKFCYVNXSA-N    		 C2N4C(CCN4C3c1ccc(OC)cc1OCC23)=O; COc1cc
    c2c(c1)OCC3C2N4CCC(=O)N4C3; COc1ccc2[C@H
    ]3[C@H](COc2c1)CN4N3CCC4=O; COc1ccc2c(c1
    )OC[C@H]3[C@H]2N4CCC(=O)N4C3; COc1ccc2[C
    H]3[CH](COc2c1)CN4N3CCC4=O    		 (6aR,12aR)-3-methoxy-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one
    25118 JP8 1 C11 H17 N3 O4 InChI=1S/C11H17N3O4/c15-9
    -4-3-8(10(16)14-9)13-11(1
    7)18-6-7-2-1-5-12-7/h7-8,
    12H,1-6H2,(H,13,17)(H,14,
    15,16)/t7-,8+/m1/s1;
    UKQUVPXPHSBKIC-SFYZADRCSA-N    		 O=C1CC[CH](NC(=O)OC[CH]2CCCN2)C(=O)N1; C
    1CC(NC1)COC(=O)NC2CCC(=O)NC2=O; O=C1CC[C
    @H](NC(=O)OC[C@H]2CCCN2)C(=O)N1; C1C[C@@
    H](NC1)COC(=O)N[C@H]2CCC(=O)NC2=O    		 [(2~{R})-pyrrolidin-2-yl]methyl ~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamate
    25119 JP9 2 C6 H13 O11 P S InChI=1S/C6H13O11PS/c7-3(
    1-17-18(11,12)13)5(9)6(10
    )4(8)2-19(14,15)16/h4-6,8
    -10H,1-2H2,(H2,11,12,13)(
    H,14,15,16)/t4-,5-,6-/m1/
    s1;
    BXFAKMQEOMYBNM-HSUXUTPPSA-N    		 OC(C(O)CS(=O)(=O)O)C(O)C(=O)COP(=O)(O)O;
    C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)S(=O)(=O
    )O; C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)
    O)O)O)O)S(=O)(=O)O; O[C@H](C[S](O)(=O)=O
    )[C@@H](O)[C@H](O)C(=O)CO[P](O)(O)=O; O[
    CH](C[S](O)(=O)=O)[CH](O)[CH](O)C(=O)CO[
    P](O)(O)=O    		 (3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-oxidanylidene-6-phosphonooxy-hexane-1-sulfonic acid
    25120 JPA
    CHEMBL261708
    ZINC000016052044    		 4 C19 H14 Cl2 O2 InChI=1S/C19H14Cl2O2/c1-1
    2-4-2-3-5-15(12)13-6-8-19
    (17(22)10-13)23-18-9-7-14
    (20)11-16(18)21/h2-11,22H
    ,1H3;
    VDWAWADVXJMBAA-UHFFFAOYSA-N    		 Cc1ccccc1c2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl; C
    c1ccccc1c2ccc(Oc3ccc(Cl)cc3Cl)c(O)c2; Cl
    c3cc(Cl)ccc3Oc2ccc(c1ccccc1C)cc2O    		 4-(2,4-DICHLOROPHENOXY)-2'-METHYLBIPHENYL-3-OL
    25121 JPB 4 C11 H7 Cl3 N2 O3 InChI=1S/C11H7Cl3N2O3/c12
    -4-1-5(13)9(6(14)2-4)11(1
    9)15-7-3-8(17)16-10(7)18/
    h1-2,7H,3H2,(H,15,19)(H,1
    6,17,18)/t7-/m0/s1;
    LBWIBZYKUVIBKH-ZETCQYMHSA-N    		 Clc1cc(Cl)c(C(=O)N[CH]2CC(=O)NC2=O)c(Cl)
    c1; c1c(cc(c(c1Cl)C(=O)N[C@H]2CC(=O)NC2=
    O)Cl)Cl; Clc1cc(Cl)c(C(=O)N[C@H]2CC(=O)N
    C2=O)c(Cl)c1; c1c(cc(c(c1Cl)C(=O)NC2CC(=
    O)NC2=O)Cl)Cl    		 ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-2,4,6-tris(chloranyl)benzamide
    25122 JPC
    CHEMBL355048
    DB03388
    ZINC000012503546    		 1 C21 H17 Cl2 N O3 S InChI=1S/C21H17Cl2NO3S/c1
    -12(2)24(20(25)15-9-8-14(
    22)10-16(15)23)17-11-18(2
    8-19(17)21(26)27)13-6-4-3
    -5-7-13/h3-12H,1-2H3,(H,2
    6,27);
    UKNZREOUDLFUFF-UHFFFAOYSA-N    		 CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c2cc(sc2C(O)=
    O)c3ccccc3; CC(C)N(c1cc(sc1C(=O)O)c2cccc
    c2)C(=O)c3ccc(cc3Cl)Cl; O=C(O)c2sc(cc2N(
    C(=O)c1ccc(Cl)cc1Cl)C(C)C)c3ccccc3    		 3-[(2,4-DICHLOROBENZOYL)(ISOPROPYL)AMINO]-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID
    25123 JPD 1 C12 H21 N O4 InChI=1S/C12H21NO4/c1-3-9
    (14)10-12(16)6-4-8(5-7-12
    )13(10)11(15)17-2/h8-10,1
    4,16H,3-7H2,1-2H3/t8-,9-,
    10-,12-/m0/s1;
    VZRPKINLZWKPDQ-GMOBBJLQSA-N    		 C21(C(C(CC)O)N(C(OC)=O)C(CC1)CC2)O; CC[C
    H](O)[CH]1N(C2CCC1(O)CC2)C(=O)OC; CC[C@H
    ](O)[C@@H]1N(C2CCC1(O)CC2)C(=O)OC; CC[C@
    @H]([C@H]1C2(CCC(N1C(=O)OC)CC2)O)O; CCC(
    C1C2(CCC(N1C(=O)OC)CC2)O)O    		 methyl (1S,3S,4R)-4-hydroxy-3-[(1S)-1-hydroxypropyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
    25124 JPE
    CHEMBL4561900    		 3 C18 H22 N8 O8 S InChI=1S/C18H22N8O8S/c19-
    9(5-27)17(30)25-35(31,32)
    33-6-10-12(28)13(29)18(34
    -10)26-7-22-11-14(20)23-1
    5(24-16(11)26)8-2-1-3-21-
    4-8/h1-4,7,9-10,12-13,18,
    27-29H,5-6,19H2,(H,25,30)
    (H2,20,23,24)/t9-,10+,12+
    ,13+,18+/m0/s1;
    AJLUWRJYNKUFKX-OBXKABKQSA-N    		 N[CH](CO)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([
    CH](O)[CH]1O)n2cnc3c(N)nc(nc23)c4cccnc4;
    c1cc(cnc1)c2nc(c3c(n2)n(cn3)[C@H]4[C@@H
    ]([C@@H]([C@H](O4)COS(=O)(=O)NC(=O)[C@H]
    (CO)N)O)O)N; c1cc(cnc1)c2nc(c3c(n2)n(cn3
    )C4C(C(C(O4)COS(=O)(=O)NC(=O)C(CO)N)O)O)
    N; N[C@@H](CO)C(=O)N[S](=O)(=O)OC[C@H]1O
    [C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(nc23
    )c4cccnc4    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-pyridin-3-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate
    25125 JPF 4 C21 H21 N7 S InChI=1S/C21H21N7S/c1-15-
    5-4-6-16(13-15)29-20-18-1
    9(24-14-23-18)25-21(26-20
    )28-11-9-27(10-12-28)17-7
    -2-3-8-22-17/h2-8,13-14H,
    9-12H2,1H3,(H,23,24,25,26
    );
    PIOPFGAPEWSFOW-UHFFFAOYSA-N    		 Cc1cccc(Sc2nc(nc3[nH]cnc23)N4CCN(CC4)c5c
    cccn5)c1; Cc1cc(ccc1)Sc1nc(nc2[NH]cnc12)
    N1CCN(CC1)c1ccccn1; Cc1cccc(c1)Sc2c3c([n
    H]cn3)nc(n2)N4CCN(CC4)c5ccccn5    		 6-[(3-methylphenyl)sulfanyl]-2-[4-(pyridin-2-yl)piperazin-1-yl]-9H-purine
    25126 JPG
    ZINC000012370409    		 1 C14 H12 O2 InChI=1S/C14H12O2/c1-11(1
    5)13-9-5-6-10-14(13)16-12
    -7-3-2-4-8-12/h2-10H,1H3;
    KPBCVVSDGJBODL-UHFFFAOYSA-N    		 c2cc(Oc1c(C(C)=O)cccc1)ccc2; CC(=O)c1ccc
    cc1Oc2ccccc2    		 1-(2-phenoxyphenyl)ethan-1-one
    25127 JPH
    ZINC000067692217    		 1 C17 H17 N5 O3 InChI=1S/C17H17N5O3/c1-11
    -8-17(23)19-16(18-11)4-5-
    22-10-13(20-21-22)12-2-3-
    14-15(9-12)25-7-6-24-14/h
    2-3,8-10H,4-7H2,1H3,(H,18
    ,19,23);
    HUPUXSMUAITIDA-UHFFFAOYSA-N    		 CC1=CC(=O)N=C(N1)CCn2cc(nn2)c3ccc4c(c3)O
    CCO4; CC1=CC(=O)N=C(CCn2cc(nn2)c3ccc4OCC
    Oc4c3)N1    		 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]ethyl]-6-methyl-1~{H}-pyrimidin-4-one
    25128 JPI 9 C40 H80 O3 InChI=1S/C40H80O3/c1-30(1
    9-13-21-32(3)22-14-23-33(
    4)25-16-28-39(7,8)43)17-1
    1-12-18-31(2)20-15-24-34(
    5)26-27-36-35(6)37(41)29-
    38(42)40(36,9)10/h30-38,4
    1-43H,11-29H2,1-10H3/t30-
    ,31+,32-,33-,34-,35+,36+,
    37-,38-/m0/s1;
    HMWJPEUVPLHAER-VMKFVPKQSA-N    		 C[C@@H]1[C@H](C([C@H](CC1O)O)(C)C)CC[C@@
    H](C)CCC[C@H](C)CCCC[C@H](C)CCC[C@H](C)C
    CC[C@H](C)CCCC(C)(C)O; C[CH](CCCC[CH](C)
    CCC[CH](C)CC[CH]1[CH](C)[CH](O)C[CH](O)C
    1(C)C)CCC[CH](C)CCC[CH](C)CCCC(C)(C)O; C
    C1C(CC(C(C1CCC(C)CCCC(C)CCCCC(C)CCCC(C)C
    CCC(C)CCCC(C)(C)O)(C)C)O)O; C[C@@H](CCCC
    [C@@H](C)CCC[C@H](C)CC[C@@H]1[C@@H](C)[C
    @@H](O)C[C@H](O)C1(C)C)CCC[C@H](C)CCC[C@
    H](C)CCCC(C)(C)O    		 (3~{S},5~{R},6~{R})-5-[(3~{S},7~{R},12~{S},16~{S},20~{S})-3,7,12,16,20,24-hexamethyl-24-oxidanyl-pentacosyl]-4,4,6-trimethyl-cyclohexane-1,3-diol
    25129 JPJ
    CHEMBL260061
    ZINC000016052312    		 3 C20 H16 Cl2 O2 InChI=1S/C20H16Cl2O2/c21-
    16-9-11-19(17(22)13-16)24
    -20-10-8-15(12-18(20)23)7
    -6-14-4-2-1-3-5-14/h1-5,8
    -13,23H,6-7H2;
    SOSAEWQXZFTNAQ-UHFFFAOYSA-N    		 Clc3cc(Cl)ccc3Oc1ccc(cc1O)CCc2ccccc2; c1
    ccc(cc1)CCc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl;
    Oc1cc(CCc2ccccc2)ccc1Oc3ccc(Cl)cc3Cl    		 2-(2,4-DICHLOROPHENOXY)-5-(2-PHENYLETHYL)PHENOL
    25130 JPK
    ZINC000100769356    		 1 C21 H24 N4 O3 InChI=1S/C21H24N4O3/c1-14
    -3-2-4-15(9-14)10-20(26)2
    2-13-17-11-21(27)25-19(23
    -17)12-18(24-25)16-5-7-28
    -8-6-16/h2-4,9,11-12,16,2
    7H,5-8,10,13H2,1H3,(H,22,
    26);
    WQHBERINDYVLKU-UHFFFAOYSA-N    		 Cc1cccc(c1)CC(=O)NCc2cc(n3c(n2)cc(n3)C4C
    COCC4)O; Cc1cccc(CC(=O)NCc2cc(O)n3nc(cc3
    n2)C4CCOCC4)c1    		 2-(3-methylphenyl)-~{N}-[[2-(oxan-4-yl)-7-oxidanyl-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]ethanamide
    25131 JPL
    CHEMBL428260
    ZINC000029061284    		 1 C19 H20 Cl2 O2 InChI=1S/C19H20Cl2O2/c20-
    15-7-9-18(16(21)12-15)23-
    19-8-6-14(11-17(19)22)10-
    13-4-2-1-3-5-13/h6-9,11-1
    3,22H,1-5,10H2;
    AUJNRGORQMIJCP-UHFFFAOYSA-N    		 Oc1cc(CC2CCCCC2)ccc1Oc3ccc(Cl)cc3Cl; c1c
    c(c(cc1CC2CCCCC2)O)Oc3ccc(cc3Cl)Cl; c3(O
    )c(Oc1c(Cl)cc(cc1)Cl)ccc(CC2CCCCC2)c3    		 5-(cyclohexylmethyl)-2-(2,4-dichlorophenoxy)phenol
    25132 JPM
    CHEMBL405973
    ZINC000029061009    		 4 C19 H14 Cl2 O2 InChI=1S/C19H14Cl2O2/c20-
    15-7-9-18(16(21)12-15)23-
    19-8-6-14(11-17(19)22)10-
    13-4-2-1-3-5-13/h1-9,11-1
    2,22H,10H2;
    LUMKUDPYQGEIPU-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl;
    Oc1cc(Cc2ccccc2)ccc1Oc3ccc(Cl)cc3Cl; Cl
    c3cc(Cl)ccc3Oc1ccc(cc1O)Cc2ccccc2    		 5-benzyl-2-(2,4-dichlorophenoxy)phenol
    25133 JPN
    CHEMBL259880
    ZINC000016052305    		 2 C21 H18 Cl2 O2 InChI=1S/C21H18Cl2O2/c22-
    17-10-12-20(18(23)14-17)2
    5-21-11-9-16(13-19(21)24)
    8-4-7-15-5-2-1-3-6-15/h1-
    3,5-6,9-14,24H,4,7-8H2;
    MJRPBNSOVIMDHN-UHFFFAOYSA-N    		 Oc1cc(CCCc2ccccc2)ccc1Oc3ccc(Cl)cc3Cl; C
    lc3cc(Cl)ccc3Oc1ccc(cc1O)CCCc2ccccc2; c1
    ccc(cc1)CCCc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl    		 2-(2,4-DICHLOROPHENOXY)-5-(3-PHENYLPROPYL)PHENOL
    25134 JPO
    ZINC000584657087    		 2 C12 H16 Cl N7 O7 S InChI=1S/C12H16ClN7O7S/c1
    3-12-17-9(15)6-10(18-12)2
    0(3-16-6)11-8(23)7(22)4(2
    7-11)2-26-28(24,25)19-5(2
    1)1-14/h3-4,7-8,11,22-23H
    ,1-2,14H2,(H,19,21)(H2,15
    ,17,18)/t4-,7-,8-,11-/m1/
    s1;
    GSOIQTQOUNQJFI-TZQXKBMNSA-N    		 NCC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](
    O)[C@@H]1O)n2cnc3c(N)nc(Cl)nc23; c1nc2c(
    nc(nc2n1C3C(C(C(O3)COS(=O)(=O)NC(=O)CN)O
    )O)Cl)N; c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@
    @H]([C@H](O3)COS(=O)(=O)NC(=O)CN)O)O)Cl)
    N; NCC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](
    O)[CH]1O)n2cnc3c(N)nc(Cl)nc23    		 [(2R,3S,4R,5R)-5-(6-azanyl-2-chloranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-(2-azanylethanoyl)sulfamate
    25135 JPP
    ZINC000098209054    		 11 C23 H29 N5 O7 S InChI=1S/C23H29N5O7S/c1-4
    -27-10-11-28(20(32)19(27)
    31)22(35)25-15(13-8-6-5-7
    -9-13)17(30)24-14(12-29)1
    8-26-16(21(33)34)23(2,3)3
    6-18/h5-9,12,14-16,18,26H
    ,4,10-11H2,1-3H3,(H,24,30
    )(H,25,35)(H,33,34)/t14-,
    15-,16+,18-/m1/s1;
    CJYMHKMECTVNSA-XLMAVXFVSA-N    		 CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C
    (=O)N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C
    (=O)O; CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H](
    C=O)[C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)c3cc
    ccc3)C(=O)C1=O; CCN1CCN(C(=O)C1=O)C(=O)N
    C(c2ccccc2)C(=O)NC(C=O)C3NC(C(S3)(C)C)C(
    =O)O; O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C
    (c2ccccc2)NC(=O)N3C(=O)C(=O)N(CC)CC3; CC
    N1CCN(C(=O)N[CH](C(=O)N[CH](C=O)[CH]2N[C
    H](C(O)=O)C(C)(C)S2)c3ccccc3)C(=O)C1=O    		 Piperacillin (Open Form)
    25136 JPQ 2 C9 H12 N2 O3 InChI=1S/C9H12N2O3/c1-5(2
    )3-7(12)10-6-4-8(13)11-9(
    6)14/h3,6H,4H2,1-2H3,(H,1
    0,12)(H,11,13,14)/t6-/m0/
    s1;
    RSHQAELIOFFTCL-LURJTMIESA-N    		 CC(=CC(=O)N[C@H]1CC(=O)NC1=O)C; CC(=CC(=
    O)NC1CC(=O)NC1=O)C; CC(C)=CC(=O)N[CH]1CC
    (=O)NC1=O; CC(C)=CC(=O)N[C@H]1CC(=O)NC1=
    O    		 ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-3-methyl-but-2-enamide
    25137 JPR
    CHEMBL497058
    DB08027
    ZINC000003991695    		 2 C18 H24 Cl N3 O2 S InChI=1S/C18H24ClN3O2S/c1
    -13-4-5-14(10-17(13)19)21
    -18(23)20-8-9-25-12-16-7-
    6-15(24-16)11-22(2)3/h4-7
    ,10H,8-9,11-12H2,1-3H3,(H
    2,20,21,23);
    WEYNBWVKOYCCQT-UHFFFAOYSA-N    		 CN(C)Cc1oc(CSCCNC(=O)Nc2ccc(C)c(Cl)c2)cc
    1; Cc1ccc(cc1Cl)NC(=O)NCCSCc2ccc(o2)CN(C
    )C; Clc1c(ccc(c1)NC(=O)NCCSCc2oc(cc2)CN(
    C)C)C    		 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea
    25138 JPS
    ZINC000058638780    		 1 C14 H18 O5 S InChI=1S/C14H18O5S/c15-10
    -6-14(19,13(17)18)9-5-8(4
    -3-7-1-2-7)20-12(9)11(10)
    16/h5,7,10-11,15-16,19H,1
    -4,6H2,(H,17,18)/t10-,11+
    ,14-/m1/s1;
    ZGKGERUMGXJOHU-UHIISALHSA-N    		 c1c(sc2c1[C@](C[C@H]([C@@H]2O)O)(C(=O)O)
    O)CCC3CC3; O[CH]1C[C](O)(C(O)=O)c2cc(CCC
    3CC3)sc2[CH]1O; c1c(sc2c1C(CC(C2O)O)(C(=
    O)O)O)CCC3CC3; O[C@@H]1C[C@](O)(C(O)=O)c
    2cc(CCC3CC3)sc2[C@H]1O; O=C(O)C2(O)c1cc(
    sc1C(O)C(O)C2)CCC3CC3    		 (4R,6R,7S)-2-(2-CYCLOPROPYLETHYL)-4,6,7-TRIHYDROXY-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID
    25139 JPT 1 C11 H10 O4 S InChI=1S/C11H10O4S/c12-5-
    8-4-9(13)11(14)10(15-8)3-
    7-1-2-16-6-7/h1-2,4,6,12,
    14H,3,5H2;
    ULVBQNJLQXBOPK-UHFFFAOYSA-N    		 OCC1=CC(=O)C(=C(Cc2cscc2)O1)O; c1cscc1CC
    2=C(C(=O)C=C(O2)CO)O    		 6-(hydroxymethyl)-3-oxidanyl-2-(thiophen-3-ylmethyl)pyran-4-one
    25140 JPU
    CHEMBL404216
    DB08811    		 4 C22 H26 N2 O4 InChI=1S/C22H26N2O4/c1-7-
    15-13(2)23-24-22(14-8-9-1
    8(25-3)19(10-14)26-4)17-1
    2-21(28-6)20(27-5)11-16(1
    5)17/h8-12,15H,7H2,1-6H3;
    RUJBDQSFYCKFAA-UHFFFAOYSA-N    		 CCC1c2cc(c(cc2C(=NN=C1C)c3ccc(c(c3)OC)OC
    )OC)OC; CC[C@@H]1c2cc(c(cc2C(=NN=C1C)c3c
    cc(c(c3)OC)OC)OC)OC; CC[CH]1C(=NN=C(c2cc
    c(OC)c(OC)c2)c3cc(OC)c(OC)cc13)C; CC[C@H
    ]1C(=NN=C(c2ccc(OC)c(OC)c2)c3cc(OC)c(OC)
    cc13)C; COc1ccc(cc1OC)C1=NN=C(C)C(CC)c2c
    c(OC)c(cc21)OC    		 (5R)-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
    25141 JPV 2 C14 H16 N2 O InChI=1S/C14H16N2O/c17-13
    -7-15-8-5-10-9-3-1-2-4-12
    (9)16-14(10)11(13)6-8/h1-
    4,8,11,13,15-17H,5-7H2/t8
    -,11+,13-/m0/s1;
    JSQMIQJGYNNWQB-KDDOJWQBSA-N    		 c1ccc2c(c1)c3c([nH]2)C4CC(C3)NCC4O; c1cc
    c2c(c1)c3c([nH]2)[C@@H]4C[C@H](C3)NC[C@@
    H]4O; c21nc3C4C(O)CNC(Cc3c1cccc2)C4; O[C
    H]1CN[CH]2C[CH]1c3[nH]c4ccccc4c3C2; O[C@
    H]1CN[C@@H]2C[C@H]1c3[nH]c4ccccc4c3C2    		 (2R,5R,6S)-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol
    25142 JPW 2 C13 H21 N3 O4 InChI=1S/C13H21N3O4/c14-9
    -3-1-8(2-4-9)7-20-13(19)1
    5-10-5-6-11(17)16-12(10)1
    8/h8-10H,1-7,14H2,(H,15,1
    9)(H,16,17,18)/t8-,9-,10-
    /m0/s1;
    HEPIPPZEYDEJHT-GUBZILKMSA-N    		 N[CH]1CC[CH](CC1)COC(=O)N[CH]2CCC(=O)NC2
    =O; C1CC(CCC1COC(=O)NC2CCC(=O)NC2=O)N; C
    1CC(=O)NC(=O)[C@H]1NC(=O)OCC2CCC(CC2)N;
    N[C@H]1CC[C@@H](CC1)COC(=O)N[C@H]2CCC(=O
    )NC2=O    		 (4-azanylcyclohexyl)methyl ~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamate
    25143 JPX 18 C48 H91 N2 O15 P InChI=1S/C48H91N2O15P/c1-
    5-9-12-15-17-18-19-20-21-
    22-24-27-30-33-49-47(57)4
    0(37-61-48-44(50-41(52)8-
    4)46(56)45(55)39(34-51)64
    -48)65-66(58,59)62-36-38(
    63-43(54)32-29-25-14-11-7
    -3)35-60-42(53)31-28-26-2
    3-16-13-10-6-2/h38-40,44-
    46,48,51,55-56H,5-37H2,1-
    4H3,(H,49,57)(H,50,52)(H,
    58,59)/t38-,39-,40-,44-,4
    5+,46-,48-/m0/s1;
    BORXCJRMZBMSCX-GUINJWSRSA-N    		 CCCCCCCCCCCCCCCNC(=O)C(COC1C(C(C(C(O1)CO
    )O)O)NC(=O)CC)OP(=O)(O)OCC(COC(=O)CCCCCC
    CCC)OC(=O)CCCCCCC; CCCCCCCCCCCCCCCNC(=O)
    [CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1
    NC(=O)CC)O[P](O)(=O)OC[CH](COC(=O)CCCCCC
    CCC)OC(=O)CCCCCCC; CCCCCCCCCCCCCCCNC(=O)
    [C@H](CO[C@@H]1[C@H]([C@@H]([C@@H]([C@@H
    ](O1)CO)O)O)NC(=O)CC)OP(=O)(O)OC[C@H](CO
    C(=O)CCCCCCCCC)OC(=O)CCCCCCC; CCCCCCCCCC
    CCCCCNC(=O)[C@H](CO[C@H]1O[C@@H](CO)[C@@
    H](O)[C@@H](O)[C@@H]1NC(=O)CC)O[P](O)(=O
    )OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCC    		 [(2~{S})-3-[[(2~{S})-3-[(2~{S},3~{S},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-(propanoylamino)oxan-2-yl]oxy-1-oxidanylidene-1-(pentadecylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-2-octanoyloxy-propyl] decanoate
    25144 JPY
    ZINC000214633224    		 4 C19 H15 N O InChI=1S/C19H15NO/c1-12(2
    1)20-11-16-8-7-15-6-5-13-
    3-2-4-14-9-10-17(16)19(15
    )18(13)14/h2-10H,11H2,1H3
    ,(H,20,21);
    IGDIETIXWIPXQF-UHFFFAOYSA-N    		 CC(=O)NCc1ccc2ccc3cccc4ccc1c2c34; O=C(NC
    c4ccc2ccc1cccc3c1c2c4cc3)C; CC(=O)NCc1cc
    c2ccc3cccc4c3c2c1cc4    		 N-(pyren-1-ylmethyl)acetamide
    25145 JPZ
    CHEMBL266540
    ZINC000017970819    		 5 C8 H6 N2 O InChI=1S/C8H6N2O/c11-8-6-
    3-1-2-4-7(6)9-5-10-8/h1-5
    H,(H,9,10,11);
    QMNUDYFKZYBWQX-UHFFFAOYSA-N    		 O=C1N=CNc2ccccc12; O=C2N=CNc1ccccc12; c1
    ccc2c(c1)C(=O)N=CN2    		 quinazolin-4(1H)-one
    25146 JQ0 0 C15 H24 N2 O3 InChI=1S/C15H24N2O3/c1-10
    (2)8-12-5-4-11-6-7-16-14(
    11)15(19)17(12)9-13(18)20
    -3/h4-5,10-12,14,16H,6-9H
    2,1-3H3/t11-,12-,14-/m0/s
    1;
    KCQUGXKVGPVKPA-OBJOEFQTSA-N    		 CC(C)C[C@@H]1C=C[C@H]2CCN[C@@H]2C(=O)N1C
    C(=O)OC; COC(=O)CN1[CH](CC(C)C)C=C[CH]2C
    CN[CH]2C1=O; CC(C)CC1C=CC2CCNC2C(=O)N1CC
    (=O)OC; COC(=O)CN1[C@H](CC(C)C)C=C[C@H]2
    CCN[C@@H]2C1=O    		 methyl 2-[(3~{a}~{R},6~{R},8~{a}~{S})-6-(2-methylpropyl)-8-oxidanylidene-1,2,3,3~{a},6,8~{a}-hexahydropyrrolo[2,3-c]azepin-7-yl]ethanoate
    25147 JQ1
    ZINC000103547034    		 9 C23 H26 Cl N4 O2 S InChI=1S/C23H25ClN4O2S/c1
    -12-13(2)31-22-19(12)20(1
    5-7-9-16(24)10-8-15)25-17
    (11-18(29)30-23(4,5)6)21-
    27-26-14(3)28(21)22/h7-10
    ,17H,11H2,1-6H3/p+1/t17-/
    m0/s1;
    DNVXATUJJDPFDM-KRWDZBQOSA-O    		 Cc1c(sc-2c1C(=N[C@H](c3[n+]2c(n[nH]3)C)C
    C(=O)OC(C)(C)C)c4ccc(cc4)Cl)C; Cc1sc2c(c
    1C)C(=N[CH](CC(=O)OC(C)(C)C)c3[nH]nc(C)[
    n+]23)c4ccc(Cl)cc4; Cc1c(sc-2c1C(=NC(c3[
    n+]2c(n[nH]3)C)CC(=O)OC(C)(C)C)c4ccc(cc4
    )Cl)C; Cc1sc2c(c1C)C(=N[C@@H](CC(=O)OC(C
    )(C)C)c3[nH]nc(C)[n+]23)c4ccc(Cl)cc4; O=
    C(OC(C)(C)C)CC3N=C(c1c(sc(c1C)C)[n+]2c3n
    nc2C)c4ccc(Cl)cc4    		 (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium
    25148 JQ2 5 C34 H38 N4 O6 InChI=1S/C34H38N4O6/c1-6-
    20-19(5)33(43)37-26(20)14
    -25-17(3)22(8-10-31(39)40
    )27(35-25)15-28-23(9-11-3
    2(41)42)24-12-13-38-30(16
    -29(24)36-28)18(4)21(7-2)
    34(38)44/h14-16,35H,6-13H
    2,1-5H3,(H,37,43)(H,39,40
    )(H,41,42)/b26-14-,28-15-;
    ZPENGPJFMYEJSJ-DPTABBBISA-N    		 CCC1=C(C2=CC3=N/C(=C\c4c(c(c([nH]4)/C=C\
    5/C(=C(C(=O)N5)C)CC)C)CCC(=O)O)/C(=C3CCN
    2C1=O)CCC(=O)O)C; CCC1=C(C)C2=CC3=NC(=C\
    c4[nH]c(\C=C5/NC(=O)C(=C5CC)C)c(C)c4CCC(
    O)=O)/C(=C3CCN2C1=O)CCC(O)=O; CCC1=C(C)C
    2=CC3=NC(=Cc4[nH]c(C=C5NC(=O)C(=C5CC)C)c
    (C)c4CCC(O)=O)C(=C3CCN2C1=O)CCC(O)=O; CC
    C1=C(C2=CC3=NC(=Cc4c(c(c([nH]4)C=C5C(=C(
    C(=O)N5)C)CC)C)CCC(=O)O)C(=C3CCN2C1=O)CC
    C(=O)O)C    		 3-[2-[(~{Z})-[12-ethyl-6-(3-hydroxy-3-oxopropyl)-13-methyl-11-oxidanylidene-4,10-diazatricyclo[8.3.0.0^{3,7}]trideca-1,3,6,12-tetraen-5-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
    25149 JQ3 4 C10 H15 N3 O InChI=1S/C10H15N3O/c11-10
    -12-5-9(6-13-10)14-7-8-3-
    1-2-4-8/h5-6,8H,1-4,7H2,(
    H2,11,12,13);
    QKFZYPIXUDVGDD-UHFFFAOYSA-N    		 c1c(cnc(n1)N)OCC2CCCC2; Nc1ncc(OCC2CCCC2
    )cn1    		 5-(cyclopentylmethoxy)pyrimidin-2-amine
    25150 JQ4 2 C11 H21 N O4 S InChI=1S/C11H21NO4S/c1-3-
    9(13)10-11(14)6-4-8(5-7-1
    1)12(10)17(2,15)16/h8-10,
    13-14H,3-7H2,1-2H3/t8-,9-
    ,10-,11-/m0/s1;
    MMVVKNRDPNJMKW-NAKRPEOUSA-N    		 CC[C@@H]([C@H]1C2(CCC(N1S(=O)(=O)C)CC2)O
    )O; C21(C(C(CC)O)N(S(C)(=O)=O)C(CC1)CC2)
    O; CC[CH](O)[CH]1N(C2CCC1(O)CC2)[S](C)(=
    O)=O; CCC(C1C2(CCC(N1S(=O)(=O)C)CC2)O)O;
    CC[C@H](O)[C@@H]1N(C2CCC1(O)CC2)[S](C)(
    =O)=O    		 (1S,3S,4R)-3-[(1S)-1-hydroxypropyl]-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol
    25151 JQ5 8 C6 H11 O6 P InChI=1S/C6H11O6P/c1-2-12
    -13(10,11)6(9)4-3-5(7)8/h
    2-4H2,1H3,(H,7,8)(H,10,11
    );
    YEJCRQSMXRSGOQ-UHFFFAOYSA-N    		 CCO[P](O)(=O)C(=O)CCC(O)=O; CCOP(=O)(C(=
    O)CCC(=O)O)O    		 4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanylidene-butanoic acid
    25152 JQ6 9 C39 H73 N2 O15 P InChI=1S/C39H73N2O15P/c1-
    5-7-9-10-11-12-13-14-15-1
    6-17-18-19-20-21-23-34(45
    )41-35-37(47)36(46)32(25-
    42)55-39(35)52-28-33(38(4
    8)40-24-22-8-6-2)56-57(49
    ,50)53-27-31(54-30(4)44)2
    6-51-29(3)43/h31-33,35-37
    ,39,42,46-47H,5-28H2,1-4H
    3,(H,40,48)(H,41,45)(H,49
    ,50)/t31-,32-,33-,35-,36+
    ,37-,39+/m0/s1;
    ZPGLDLNPYVCZJR-XTLGHBECSA-N    		 CCCCCCCCCCCCCCCCCC(=O)N[C@H]1[C@@H]([C@@
    H]([C@@H](O[C@H]1OC[C@@H](C(=O)NCCCCC)OP
    (=O)(O)OC[C@H](COC(=O)C)OC(=O)C)CO)O)O;
    CCCCCCCCCCCCCCCCCC(=O)N[CH]1[CH](O)[CH](
    O)[CH](CO)O[CH]1OC[CH](O[P](O)(=O)OC[CH]
    (COC(C)=O)OC(C)=O)C(=O)NCCCCC; CCCCCCCCC
    CCCCCCCCC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H
    ](CO)O[C@H]1OC[C@H](O[P](O)(=O)OC[C@H](C
    OC(C)=O)OC(C)=O)C(=O)NCCCCC; CCCCCCCCCCC
    CCCCCCC(=O)NC1C(C(C(OC1OCC(C(=O)NCCCCC)O
    P(=O)(O)OCC(COC(=O)C)OC(=O)C)CO)O)O    		 [(2~{S})-2-acetyloxy-3-[[(2~{S})-3-[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-3-(octadecanoylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-oxidanylidene-1-(pentylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propyl] ethanoate
    25153 JQ7
    ZINC000299850190    		 1 C10 H12 N2 O4 S InChI=1S/C10H12N2O4S/c11-
    10(14)6-12-5-8(13)7-3-1-2
    -4-9(7)17(12,15)16/h1-4,8
    ,13H,5-6H2,(H2,11,14)/t8-
    /m0/s1;
    BCYNBASAOBNZAN-QMMMGPOBSA-N    		 NC(=O)CN1C[C@H](O)c2ccccc2[S]1(=O)=O; c1
    cccc2c1C(CN(CC(N)=O)S2(=O)=O)O; NC(=O)CN
    1C[CH](O)c2ccccc2[S]1(=O)=O; c1ccc2c(c1)
    [C@H](CN(S2(=O)=O)CC(=O)N)O; c1ccc2c(c1)
    C(CN(S2(=O)=O)CC(=O)N)O    		 2-[(4R)-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetamide
    25154 JQ8
    CHEMBL4059878
    ZINC000000332026    		 5 C9 H6 O2 InChI=1S/C9H6O2/c10-9(11)
    7-6-8-4-2-1-3-5-8/h1-5H,(
    H,10,11);
    XNERWVPQCYSMLC-UHFFFAOYSA-N    		 c1ccc(cc1)C#CC(=O)O; OC(=O)C#Cc1ccccc1 phenylpropiolic acid
    25155 JQ9
    CHEMBL431770
    DB11757
    ZINC000003803921    		 2 C20 H24 N4 O4 InChI=1S/C20H24N4O4/c1-6-
    23-18-17(19(25)24(7-2)20(
    23)26)22(3)16(21-18)11-9-
    13-8-10-14(27-4)15(12-13)
    28-5/h8-12H,6-7H2,1-5H3/b
    11-9+;
    IQVRBWUUXZMOPW-PKNBQFBNSA-N    		 CCN1c2c(n(c(n2)/C=C/c3ccc(c(c3)OC)OC)C)C
    (=O)N(C1=O)CC; CCN1c2c(n(c(n2)C=Cc3ccc(c
    (c3)OC)OC)C)C(=O)N(C1=O)CC; CCN1C(=O)N(C
    C)c2nc(/C=C/c3ccc(OC)c(OC)c3)n(C)c2C1=O;
    CCN1C(=O)N(CC)c2nc(C=Cc3ccc(OC)c(OC)c3)
    n(C)c2C1=O    		 8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione;
    istradefylline
    25156 JQA 1 C16 H20 N2 O2 InChI=1S/C16H20N2O2/c19-1
    6-18(10-11-4-2-1-3-5-11)1
    4-7-6-12-8-13(14)15(20-16
    )9-17-12/h1-5,12-15,17H,6
    -10H2/t12-,13-,14-,15+/m1
    /s1;
    DCWMNVDOEGJMPZ-TUVASFSCSA-N    		 c1ccc(cc1)CN2[C@@H]3CC[C@@H]4C[C@H]3[C@H
    ](CN4)OC2=O; O=C1O[CH]2CN[CH]3CC[CH]([CH
    ]2C3)N1Cc4ccccc4; O=C1O[C@H]2CN[C@@H]3CC
    [C@H]([C@H]2C3)N1Cc4ccccc4; N1CC4C2C(CCC
    1C2)N(Cc3ccccc3)C(=O)O4; c1ccc(cc1)CN2C3
    CCC4CC3C(CN4)OC2=O    		 (4R,4aR,6R,8aR)-1-benzyloctahydro-2H-6,4-(epiminomethano)-3,1-benzoxazin-2-one
    25157 JQB
    CHEMBL4471268    		 2 C18 H14 N6 O InChI=1S/C18H14N6O/c19-9-
    14-16(22-23-17(14)20)12-4
    -3-11-5-7-24(15(11)8-12)1
    0-13-2-1-6-21-18(13)25/h1
    -8H,10H2,(H,21,25)(H3,20,
    22,23);
    RTLAMMYDMUSFRK-UHFFFAOYSA-N    		 c1cc(c(nc1)O)Cn2ccc3c2cc(cc3)c4c(c([nH]n
    4)N)C#N; Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4O)
    c3c2)c1C#N    		 5-azanyl-3-[1-[(2-oxidanylpyridin-3-yl)methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    25158 JQC 1 C20 H18 Cl N5 O InChI=1S/C20H18ClN5O/c1-1
    1-6-12(2)8-13(7-11)19-24-
    16-5-4-14(9-17(16)25-19)2
    3-20(27)18-15(21)10-22-26
    (18)3/h4-10H,1-3H3,(H,23,
    27)(H,24,25);
    RNLFENJAPRXOBL-UHFFFAOYSA-N    		 Cn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4cc
    (C)cc(C)c4; Cc1cc(cc(c1)c2[nH]c3ccc(cc3n
    2)NC(=O)c4c(cnn4C)Cl)C; O=C(Nc1ccc2[NH]c
    (nc2c1)c1cc(C)cc(C)c1)c1c(Cl)cnn1C    		 4-chloro-N-[2-(3,5-dimethylphenyl)-1H-benzimidazol-5-yl]-1-methyl-1H-pyrazole-5-carboxamide
    25159 JQD 1 C14 H16 N2 O3 InChI=1S/C14H16N2O3/c1-18
    -10-2-3-11-12(6-10)19-8-9
    -7-16-13(17)4-5-15(16)14(
    9)11/h2-3,6,9,14H,4-5,7-8
    H2,1H3/t9-,14-/m1/s1;
    RYDULTLYDAYDHF-YMTOWFKASA-N    		 COc1ccc2[C@H]3[C@@H](COc2c1)CN4N3CCC4=O;
    C2N4N(C3c1ccc(OC)cc1OCC23)CCC4=O; COc1c
    cc2c(c1)OCC3C2N4CCC(=O)N4C3; COc1ccc2c(c
    1)OC[C@@H]3[C@H]2N4CCC(=O)N4C3; COc1ccc2
    [CH]3[CH](COc2c1)CN4N3CCC4=O    		 (6aS,12aR)-3-methoxy-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one
    25160 JQE 1 C10 H6 Cl2 O2 S InChI=1S/C10H6Cl2O2S/c11-
    5-1-2-8-6(3-5)7(4-9(13)14
    )10(12)15-8/h1-3H,4H2,(H,
    13,14);
    BCQFHYKPVHGTMB-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)c(c(s2)Cl)CC(=O)O; OC(=O)Cc
    1c(Cl)sc2ccc(Cl)cc12    		 2-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic acid
    25161 JQF
    CHEMBL1572993
    ZINC000018051544    		 2 C19 H19 N3 O2 InChI=1S/C19H19N3O2/c1-12
    (2)11-17(23)20-14-9-7-13(
    8-10-14)18-21-16-6-4-3-5-
    15(16)19(24)22-18/h3-10,1
    2H,11H2,1-2H3,(H,20,23)(H
    ,21,22,24);
    IJWQZPJVSBDCPK-UHFFFAOYSA-N    		 CC(C)CC(=O)Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N
    2; O=C(Nc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3)
    CC(C)C    		 3-METHYL-N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL)BUTANAMIDE
    25162 JQG 1 C17 H32 N4 O9 P InChI=1S/C17H32N4O9P/c1-1
    1(2)13(21-10-22)15(25)20-
    8-7-18-12(23)5-6-19-16(26
    )14(24)17(3,4)9-30-31(27,
    28)29/h10-11,13-14,24H,5-
    9H2,1-4H3,(H,18,23)(H,19,
    26)(H,20,25)(H,21,22)(H,2
    7,28,29)/t13-,14-/m0/s1;
    SZJRFDKIBVCSLN-KBPBESRZSA-N    		 CC(C)[C@H](NC=O)C(=O)NCCNC(=O)CCNC(=O)[C
    @H](O)C(C)(C)CO[P](O)(=O)=O; CC(C)[C@@H]
    (C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP
    (=O)(=O)O)O)NC=O; CC(C)[CH](NC=O)C(=O)NC
    CNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O
    )=O; CC(C)C(C(=O)NCCNC(=O)CCNC(=O)C(C(C)
    (C)COP(=O)(=O)O)O)NC=O    		 (2~{R})-~{N}-[3-[2-[[(2~{S})-2-formamido-3-methyl-butanoyl]amino]ethylamino]-3-oxidanylidene-propyl]-3,3-dimethyl-2-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-butanamide
    25163 JQH 2 C30 H35 N4 O9 P InChI=1S/C30H35N4O9P/c1-1
    5-10-20-24-23(16(15)2)29(
    3,4)12-18-11-19(17-8-6-5-
    7-9-17)30(34(18)24)26(31-
    28(39)32-27(30)38)33(20)1
    3-21(35)25(37)22(36)14-43
    -44(40,41)42/h5-11,18,21-
    22,25,35-37H,12-14H2,1-4H
    3,(H,32,38,39)(H2,40,41,4
    2)/t18-,21+,22-,25+,30+/m
    1/s1;
    PESIXFCXBGLILZ-QNFINUSWSA-N    		 Cc1cc2c3c(c1C)C(C[C@@H]4[N@]3[C@]5(C(=C4
    )c6ccccc6)C(=O)NC(=O)N=C5N2C[C@@H]([C@@H
    ]([C@@H](COP(=O)(O)O)O)O)O)(C)C; Cc1cc2c
    3c(c1C)C(CC4N3C5(C(=C4)c6ccccc6)C(=O)NC(
    =O)N=C5N2CC(C(C(COP(=O)(O)O)O)O)O)(C)C;
    Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O
    )=O)C3=NC(=O)NC(=O)[C]34[N]5[CH](CC(C)(C
    )c(c1C)c25)C=C4c6ccccc6; Cc1cc2N(C[C@H](
    O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=NC(=O
    )NC(=O)[C@@]34[N@@]5[C@@H](CC(C)(C)c(c1C
    )c25)C=C4c6ccccc6    		 prFMN cofactor and phenylpropiolic acid adduct
    25164 JQI 2 C31 H55 B N8 O6 InChI=1S/C31H55BN8O6/c1-2
    0(2)17-27(32(45)46)40-30(
    44)25(12-5-7-16-34)39-29(
    43)24(11-4-6-15-33)38-28(
    42)19-23-10-8-9-22(18-23)
    13-14-26(41)21(3)37-31(35
    )36/h8-10,18,20-21,24-25,
    27,45-46H,4-7,11-17,19,33
    -34H2,1-3H3,(H,38,42)(H,3
    9,43)(H,40,44)(H4,35,36,3
    7)/t21?,24-,25-,27-/m0/s1;
    CMFRRGVPVDGVRV-QUCWNPHKSA-N    		 CC(C)C[CH](NC(=O)[CH](CCCCN)NC(=O)[CH](C
    CCCN)NC(=O)Cc1cccc(CCC(=O)C(C)NC(N)=N)c1
    )B(O)O; CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC
    (=O)[C@H](CCCCN)NC(=O)Cc1cccc(CCC(=O)C(C
    )NC(N)=N)c1)B(O)O; B([C@H](CC(C)C)NC(=O)
    [C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1c
    ccc(c1)CCC(=O)C(C)NC(=N)N)(O)O; B(C(CC(C
    )C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)Cc1
    cccc(c1)CCC(=O)C(C)NC(=N)N)(O)O    		 [(1R)-1-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[2-[3-(4-carbamimidamido-3-oxidanylidene-pentyl)phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butyl]boronic acid;
    (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA N-3,4-DIOL;
    NEOMYCIN A;
    NEAMINE;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-D-glucoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-glucoside
    25165 JQJ 1 O54 V20 InChI=1S/26H2O.28O.20V/h2
    6*1H2;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;/q;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;18*+1;2*+4/p-26;
    YKPFHFIARSLXOW-UHFFFAOYSA-A    		 [O][V]1(O2[V]34(O[V]56(O[V]78(O1[V]91(O7
    [V]7%10(O8[V]8%11(O7[V]7%12(O8[V]8(O%115
    )(O6[V]5(O3)(O8[V]3(O7)(O5[V]56(O3[V](O3
    [V](O%12)(O%10)(O7[V]3(O5)(O3[V]7(O9)(O5
    [V]2(O1)(O4[V]53(O6)[O])[O])[O])[O])[O])
    ([O])O[V]([O])([O])([O])[O])[O])[O])[O])
    [O])[O])[O])[O])[O])[O])[O])[O])O[V]([O]
    )([O])([O])[O]; O.O.O.O.O.O.O.O.O.O.O.O.
    O.O.O.O.O.O.O.O.O.O.O.O.O.O.[V]O[V]1O[V]
    (O[V]2O[V]O2)O[V]3O[V]4O[V]5O[V]6O[V](O[
    V])O[V]7(O[V]8O[V]O[V](O6)O[V]9O[V](O9)O
    [V](O8)O[V](O1)(O3)O[V](O4)O7)O5    		 Polyoxidovanadate complex
    25166 JQK 1 C30 H39 N4 O9 P InChI=1S/C30H39N4O9P/c1-1
    6-12-20-24-23(17(16)2)30(
    3,4)13-19(11-10-18-8-6-5-
    7-9-18)34(24)25-27(31-29(
    39)32-28(25)38)33(20)14-2
    1(35)26(37)22(36)15-43-44
    (40,41)42/h5-9,12,19,21-2
    2,26,35-37H,10-11,13-15H2
    ,1-4H3,(H2,40,41,42)(H2,3
    1,32,38,39)/t19-,21+,22-,
    26+/m1/s1;
    XFXQWHPAGKZXHS-MRESPNAKSA-N    		 Cc1cc2c3c(c1C)C(CC(N3C4=C(N2CC(C(C(COP(=
    O)(O)O)O)O)O)N=C(NC4=O)O)CCc5ccccc5)(C)C
    ; Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)
    (O)=O)C3=C(N4[CH](CCc5ccccc5)CC(C)(C)c(c
    1C)c24)C(=O)NC(=N3)O; Cc1cc2c3c(c1C)C(C[
    C@H](N3C4=C(N2C[C@@H]([C@@H]([C@@H](COP(
    =O)(O)O)O)O)O)N=C(NC4=O)O)CCc5ccccc5)(C)
    C; Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P
    ](O)(O)=O)C3=C(N4[C@H](CCc5ccccc5)CC(C)(
    C)c(c1C)c24)C(=O)NC(=N3)O    		 [(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[(16~{R})-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-16-(2-phenylethyl)-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]pentyl] dihydrogen phosphate
    25167 JQL 1 C24 H24 N6 O2 InChI=1S/C24H24N6O2/c1-16
    -7-6-11-30(16)24(32)19-14
    -25-28(2)22(19)23(31)26-1
    8-10-12-29-15-20(27-21(29
    )13-18)17-8-4-3-5-9-17/h3
    -5,8-10,12-16H,6-7,11H2,1
    -2H3,(H,26,31);
    HONRTOICGWVZKJ-UHFFFAOYSA-N    		 O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccc
    cc1)N1CCCC1C; CC1CCCN1C(=O)c2cnn(c2C(=O)
    Nc3ccn4cc(nc4c3)c5ccccc5)C; C[C@@H]1CCCN
    1C(=O)c2cnn(C)c2C(=O)Nc3ccn4cc(nc4c3)c5c
    cccc5; C[C@@H]1CCCN1C(=O)c2cnn(c2C(=O)Nc
    3ccn4cc(nc4c3)c5ccccc5)C; C[CH]1CCCN1C(=
    O)c2cnn(C)c2C(=O)Nc3ccn4cc(nc4c3)c5ccccc
    5    		 1-methyl-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
    25168 JQN
    CHEMBL4462187
    ZINC000263621010    		 1 C17 H15 N O2 S InChI=1S/C17H15NO2S/c1-11
    -2-5-14(6-3-11)21-10-16(1
    9)12-4-7-15-13(8-12)9-17(
    20)18-15/h2-8H,9-10H2,1H3
    ,(H,18,20);
    RXONTIZYFOQKAA-UHFFFAOYSA-N    		 Cc1ccc(SCC(=O)c2ccc3NC(=O)Cc3c2)cc1; Cc1
    ccc(cc1)SCC(=O)c2ccc3c(c2)CC(=O)N3    		 5-[2-(4-methylphenyl)sulfanylethanoyl]-1,3-dihydroindol-2-one
    25169 JQO 4 C17 H27 F N2 O4 S InChI=1S/C17H27FN2O4S/c1-
    11(2)9-14(10-21)19-17(22)
    16(12(3)4)20-25(23,24)15-
    7-5-13(18)6-8-15/h5-8,11-
    12,14,16,20-21H,9-10H2,1-
    4H3,(H,19,22)/t14-,16-/m0
    /s1;
    IBRVWKVLICVNRM-HOCLYGCPSA-N    		 CC(C)C[CH](CO)NC(=O)[CH](N[S](=O)(=O)c1c
    cc(F)cc1)C(C)C; CC(C)CC(CO)NC(=O)C(C(C)C
    )NS(=O)(=O)c1ccc(cc1)F; CC(C)C[C@@H](CO)
    NC(=O)[C@@H](N[S](=O)(=O)c1ccc(F)cc1)C(C
    )C; CC(C)C[C@@H](CO)NC(=O)[C@H](C(C)C)NS
    (=O)(=O)c1ccc(cc1)F    		 (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-4-methyl-1-oxidanyl-pentan-2-yl]butanamide
    25170 JQP
    CHEMBL4521096    		 2 C26 H27 F N6 InChI=1S/C26H27FN6/c1-17-
    13-18(2)15-21(14-17)31-26
    -29-12-9-23(32-26)25-24(1
    9-3-5-20(27)6-4-19)30-16-
    33(25)22-7-10-28-11-8-22/
    h3-6,9,12-16,22,28H,7-8,1
    0-11H2,1-2H3,(H,29,31,32);
    DGOVBHLIYNOJOQ-UHFFFAOYSA-N    		 Cc1cc(C)cc(Nc2nccc(n2)c3n(cnc3c4ccc(F)cc
    4)C5CCNCC5)c1; c2(nc(Nc1cc(C)cc(C)c1)ncc
    2)c5c(c3ccc(F)cc3)ncn5C4CCNCC4; Cc1cc(cc
    (c1)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc
    5)F)C    		 N-(3,5-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
    25171 JQQ 1 C30 H38 F N4 O9 P InChI=1S/C30H38FN4O9P/c1-
    15-10-19-24-23(16(15)2)30
    (3,4)12-20(18(31)11-17-8-
    6-5-7-9-17)35(24)25-27(32
    -29(40)33-28(25)39)34(19)
    13-21(36)26(38)22(37)14-4
    4-45(41,42)43/h5-10,18,20
    -22,26,36-38H,11-14H2,1-4
    H3,(H2,41,42,43)(H2,32,33
    ,39,40)/t18-,20-,21-,22+,
    26-/m0/s1;
    ZZALFCQGXPOUSV-UAMVHEEZSA-N    		 Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O
    )=O)C3=C(N4[CH](CC(C)(C)c(c1C)c24)[CH](F
    )Cc5ccccc5)C(=O)NC(=N3)O; Cc1cc2N(C[C@H]
    (O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N4
    [C@@H](CC(C)(C)c(c1C)c24)[C@@H](F)Cc5ccc
    cc5)C(=O)NC(=N3)O; Cc1cc2c3c(c1C)C(CC(N3
    C4=C(N2CC(C(C(COP(=O)(O)O)O)O)O)N=C(NC4=
    O)O)C(Cc5ccccc5)F)(C)C; Cc1cc2c3c(c1C)C(
    C[C@H](N3C4=C(N2C[C@@H]([C@@H]([C@@H](CO
    P(=O)(O)O)O)O)O)N=C(NC4=O)O)[C@H](Cc5ccc
    cc5)F)(C)C    		 [(2~{R},3~{S},4~{S})-5-[(16~{S})-16-[(1~{S})-1-fluoranyl-2-phenyl-ethyl]-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
    25172 JQR
    CHEMBL5314441    		 1 C20 H19 N3 O4 S InChI=1S/C20H19N3O4S/c1-1
    2-4-5-14(11-21-12)19(25)2
    3-20-22-16(15-3-2-8-27-15
    )18(28-20)17(24)13-6-9-26
    -10-7-13/h2-5,8,11,13H,6-
    7,9-10H2,1H3,(H,22,23,25);
    KMFLQPJJHQNKKF-UHFFFAOYSA-N    		 Cc1ccc(cn1)C(=O)Nc2nc(c(s2)C(=O)C3CCOCC3
    )c4ccco4; Cc1ccc(cn1)C(=O)Nc2sc(C(=O)C3C
    COCC3)c(n2)c4occc4    		 ~{N}-[4-(furan-2-yl)-5-(oxan-4-ylcarbonyl)-1,3-thiazol-2-yl]-6-methyl-pyridine-3-carboxamide
    25173 JQS 6 C10 H15 N4 O9 P InChI=1S/C10H15N4O9P/c11-
    2-12-8-5(10(17)18)13-3-14
    (8)9-7(16)6(15)4(23-9)1-2
    2-24(19,20)21/h2-4,6-7,9,
    15-16H,1H2,(H2,11,12)(H,1
    7,18)(H2,19,20,21)/t4-,6-
    ,7-,9-/m1/s1;
    CEVAZLJDKSQTJT-FJGDRVTGSA-N    		 c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N=CN
    )C(=O)O; NC=Nc1n(cnc1C(O)=O)[C@@H]2O[C@H
    ](CO[P](O)(O)=O)[C@@H](O)[C@H]2O; c2(ncn
    (C1C(O)C(O)C(COP(O)(O)=O)O1)c2N=[C@H]N)C
    (O)=O; c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H
    ](O2)COP(=O)(O)O)O)O)/N=C\N)C(=O)O; NC=N
    c1n(cnc1C(O)=O)[CH]2O[CH](CO[P](O)(O)=O)
    [CH](O)[CH]2O    		 5-[(Z)-(aminomethylidene)amino]-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid
    25174 JQT 4 C36 H33 Cl N2 O7 InChI=1S/C36H33ClN2O7/c1-
    22-26(6-3-7-29(22)25-8-9-
    32-35(14-25)44-11-10-43-3
    2)21-46-34-16-33(45-20-24
    -5-2-4-23(12-24)17-38)27(
    13-30(34)37)18-39-19-28(4
    0)15-31(39)36(41)42/h2-9,
    12-14,16,28,31,40H,10-11,
    15,18-21H2,1H3,(H,41,42)/
    t28-,31+/m1/s1;
    QBXVXKRWOVBUDB-MVSFAKPFSA-N    		 Cc1c(cccc1c2ccc3c(c2)OCCO3)COc4cc(c(cc4C
    l)CN5C[C@@H](C[C@H]5C(=O)O)O)OCc6cccc(c6
    )C#N; Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN4C
    [CH](O)C[CH]4C(O)=O)cc2Cl)cccc1c5ccc6OCC
    Oc6c5; Cc1c(cccc1c2ccc3c(c2)OCCO3)COc4cc
    (c(cc4Cl)CN5CC(CC5C(=O)O)O)OCc6cccc(c6)C
    #N; Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN4C[C
    @H](O)C[C@H]4C(O)=O)cc2Cl)cccc1c5ccc6OCC
    Oc6c5    		 (2~{S},4~{R})-1-[[5-chloranyl-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxylic acid
    25175 JQU 4 C18 H14 N4 O S InChI=1S/C18H14N4OS/c1-12
    -14-11-16(20-17(23)13-7-3
    -2-4-8-13)24-18(14)22(21-
    12)15-9-5-6-10-19-15/h2-1
    1H,1H3,(H,20,23);
    SDTFXLSMMOZWHK-UHFFFAOYSA-N    		 Cc1nn(c2sc(NC(=O)c3ccccc3)cc12)c4ccccn4;
    Cc1c2cc(sc2n(n1)c3ccccn3)NC(=O)c4ccccc4
    ; O=C(Nc1cc2c(C)nn(c3ccccn3)c2s1)c1ccccc
    1    		 N-[3-methyl-1-(pyridin-2-yl)-1H-thieno[2,3-c]pyrazol-5-yl]benzamide
    25176 JQV 1 C52 H76 N4 O17 S InChI=1S/C52H76N4O17S/c1-
    29(16-17-42(73-52(62)45(6
    6-11)27-63-8)33(5)48(71-3
    4(6)58)30(2)18-19-56(7)28
    -57)43(65-10)23-44-32(4)4
    1(64-9)14-13-15-46-53-38(
    25-68-46)50-55-39(26-70-5
    0)51-54-37(24-69-51)49(67
    -12)31(3)40(60)22-36(74)2
    0-35(59)21-47(61)72-44/h1
    3,15,18-19,24-26,28-33,35
    -36,41-45,48-49,59,74H,14
    ,16-17,20-23,27H2,1-12H3/
    b15-13+,19-18+/t29-,30+,3
    1-,32+,33-,35-,36-,41-,42
    +,43-,44-,45+,48+,49-/m0/
    s1;
    ISNVVRLBNLYOMT-LPKPTKPUSA-N    		 CC1C(CC=Cc2nc(co2)-c3nc(co3)-c4nc(co4)C(
    C(C(=O)CC(CC(CC(=O)OC1CC(C(C)CCC(C(C)C(C
    (C)C=CN(C)C=O)OC(=O)C)OC(=O)C(COC)OC)OC)
    O)S)C)OC)OC; C[C@@H]1[C@H](C/C=C/c2nc(co
    2)-c3nc(co3)-c4nc(co4)[C@H]([C@H](C(=O)C
    [C@H](C[C@@H](CC(=O)O[C@H]1CC([C@@H](C)C
    C[C@H]([C@H](C)[C@@H]([C@H](C)/C=C/N(C)C
    =O)OC(=O)C)OC(=O)[C@@H](COC)OC)OC)O)S)C)
    OC)OC; COC[C@@H](OC)C(=O)O[C@H](CC[C@H](
    C)[C@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](S
    )CC(=O)[C@H](C)[C@H](OC)c2coc(n2)c3coc(n
    3)c4coc(\C=C\C[C@H](OC)[C@H]1C)n4)OC)[C@
    H](C)[C@H](OC(C)=O)[C@H](C)\C=C\N(C)C=O;
    COC[CH](OC)C(=O)O[CH](CC[CH](C)[CH](C[C
    H]1OC(=O)C[CH](O)C[CH](S)CC(=O)[CH](C)[C
    H](OC)c2coc(n2)c3coc(n3)c4coc(C=CC[CH](O
    C)[CH]1C)n4)OC)[CH](C)[CH](OC(C)=O)[CH](
    C)C=CN(C)C=O; n2c3c1nc(co1)C(C(C(CC(CC(C
    C(=O)OC(C(C(CC=Cc4nc(c2oc3)co4)OC)C)CC(C
    (CCC(OC(C(COC)OC)=O)C(C)C(C(C=[C@H]N(C=O
    )C)C)OC(C)=O)C)OC)O)S)=O)C)OC    		 Mycalolide B;
    MycB;
    Myc;
    Myb
    25177 JQW 1 C12 H8 Cl2 N4 InChI=1S/C12H8Cl2N4/c13-8
    -2-1-6-7(5-17-11(6)10(8)1
    4)9-3-4-16-12(15)18-9/h1-
    5,17H,(H2,15,16,18);
    QTGPPZWMCRJECL-UHFFFAOYSA-N    		 c1cc(c(c2c1c(c[nH]2)c3ccnc(n3)N)Cl)Cl; N
    c1nccc(n1)c2c[nH]c3c(Cl)c(Cl)ccc23    		 4-[6,7-bis(chloranyl)-1~{H}-indol-3-yl]pyrimidin-2-amine
    25178 JQX 1 C22 H24 Br Cl N2 O2 InChI=1S/C22H24BrClN2O2/c
    1-28-20-4-2-3-19(21(20)23
    )22(27)26-12-11-25-13-16(
    7-10-18(25)14-26)15-5-8-1
    7(24)9-6-15/h2-6,8-9,16,1
    8H,7,10-14H2,1H3/t16-,18+
    /m0/s1;
    BKTASVDLNMGMFP-FUHWJXTLSA-N    		 COc1cccc(c1Br)C(=O)N2CCN3C[C@H](CC[C@@H]
    3C2)c4ccc(Cl)cc4; COc1cccc(c1Br)C(=O)N2C
    CN3C[C@H](CC[C@@H]3C2)c4ccc(cc4)Cl; COc1
    cccc(c1Br)C(=O)N2CCN3CC(CCC3C2)c4ccc(cc4
    )Cl; COc1cccc(c1Br)C(=O)N2CCN3C[CH](CC[C
    H]3C2)c4ccc(Cl)cc4    		 [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-bromanyl-3-methoxy-phenyl)methanone
    25179 JQY
    CHEMBL4452281    		 2 C26 H27 F N6 InChI=1S/C26H27FN6/c1-17-
    3-8-21(15-18(17)2)31-26-2
    9-14-11-23(32-26)25-24(19
    -4-6-20(27)7-5-19)30-16-3
    3(25)22-9-12-28-13-10-22/
    h3-8,11,14-16,22,28H,9-10
    ,12-13H2,1-2H3,(H,29,31,3
    2);
    OGDBBVMMKPWVLG-UHFFFAOYSA-N    		 c4(c3c(c1ccc(F)cc1)ncn3C2CCNCC2)ccnc(n4)
    Nc5ccc(c(C)c5)C; Cc1ccc(Nc2nccc(n2)c3n(c
    nc3c4ccc(F)cc4)C5CCNCC5)cc1C; Cc1ccc(cc1
    C)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)
    F    		 N-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
    25180 JQZ 3 C31 H36 N4 O11 P InChI=1S/C31H36N4O11P/c1-
    14-10-17-24-22(15(14)2)30
    (3,4)11-18-21(26(39)40)23
    (16-8-6-5-7-9-16)31(35(18
    )24)27(32-29(42)33-28(31)
    41)34(17)12-19(36)25(38)2
    0(37)13-46-47(43,44)45/h5
    -10,18-20,25,36-38H,11-13
    H2,1-4H3,(H,39,40)(H2,43,
    44,45)(H2,32,33,41,42)/t1
    8-,19-,20+,25-/m0/s1;
    ADKLHBNMILEONB-KSYXXAMZSA-N    		 CC1=CC2=[N](C3=C4(C(=C([C@H]5[N]4=C2C(=C
    1C)C(C5)(C)C)C(=O)O)c6ccccc6)C(=O)NC(=O)
    N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O
    )O; Cc1cc2c3c(c1C)C(C)(C)C[CH]4C(=C(c5cc
    ccc5)[c]6(C(=O)NC(=O)Nc6[n]2C[CH](O)[CH]
    (O)[CH](O)CO[P](O)(O)=O)[n]34)C(O)=O; CC
    1=CC2=[N](C3=C4(C(=C(C5[N]4=C2C(=C1C)C(C
    5)(C)C)C(=O)O)c6ccccc6)C(=O)NC(=O)N3)CC(
    C(C(COP(=O)(O)O)O)O)O; Cc1cc2c3c(c1C)C(C
    )(C)C[C@H]4C(=C(c5ccccc5)[c]6(C(=O)NC(=O
    )Nc6[n]2C[C@H](O)[C@H](O)[C@H](O)CO[P](O
    )(O)=O)[n]34)C(O)=O    		 prFMN cofactor and phenylpropiolic acid
    25181 JR0 1 C34 H39 N7 O5 InChI=1S/C34H39N7O5/c1-22
    -19-27(31(42)35-21-23-7-5
    -4-6-8-23)38-34(36-22)41-
    13-11-24(12-14-41)32(43)3
    9-15-17-40(18-16-39)33(44
    )28-20-25-26(37-28)9-10-2
    9(45-2)30(25)46-3/h4-10,1
    9-20,24,37H,11-18,21H2,1-
    3H3,(H,35,42);
    PJHZEAWAAMNJHJ-UHFFFAOYSA-N    		 O=C(C1CCN(CC1)c1nc(C)cc(n1)C(=O)NCc1cccc
    c1)N1CCN(CC1)C(=O)c1cc2c(OC)c(OC)ccc2[NH
    ]1; Cc1cc(nc(n1)N2CCC(CC2)C(=O)N3CCN(CC3
    )C(=O)c4cc5c([nH]4)ccc(c5OC)OC)C(=O)NCc6
    ccccc6; COc1ccc2[nH]c(cc2c1OC)C(=O)N3CCN
    (CC3)C(=O)C4CCN(CC4)c5nc(C)cc(n5)C(=O)NC
    c6ccccc6    		 N-benzyl-2-{4-[4-(4,5-dimethoxy-1H-indole-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-6-methylpyrimidine-4-carboxamide
    25182 JR2
    CHEMBL3318486
    ZINC000205037570    		 6 C10 H13 N5 InChI=1S/C10H13N5/c11-10-
    13-8-7(3-4-12-8)9(14-10)1
    5-5-1-2-6-15/h3-4H,1-2,5-
    6H2,(H3,11,12,13,14);
    AZLCKCSXUACTMA-UHFFFAOYSA-N    		 c1c[nH]c2c1c(nc(n2)N)N3CCCC3; Nc1nc2[nH]
    ccc2c(n1)N3CCCC3; n1c(nc(c2ccnc12)N3CCCC
    3)N    		 4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
    25183 JR3 1 C24 H28 Cl Ir N4 O5 S InChI=1S/C14H14N4O5S.C10H
    15.ClH.Ir/c15-24(22,23)11
    -3-1-9(2-4-11)18-13(20)8-
    17-14(21)12-7-10(19)5-6-1
    6-12;1-6-7(2)9(4)10(5)8(6
    )3;;/h1-7H,8H2,(H5,15,16,
    17,18,19,20,21,22,23);1-5
    H3;1H;/q;;;+2/p-2;
    VRRHWAWSKBMLCQ-UHFFFAOYSA-L    		 CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(NC(
    =O)CN([Ir]Cl)C(=O)c3cc(O)ccn3)cc2; CC12C
    3([Ir]1456(C2(C4(C53C)C)C)([N]7=CC=C(C=C
    7C(=O)N6CC(=O)Nc8ccc(cc8)S(=O)(=O)N)O)Cl
    )C    		 2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)-~{N}-(4-sulfamoylphenyl)ethanamide
    25184 JR4
    CHEMBL4284812
    ZINC000064976536    		 1 C17 H18 F N3 O3 S InChI=1S/C17H18FN3O3S/c1-
    11-8-14-15(21(3)17(22)20(
    14)2)9-16(11)25(23,24)19-
    10-12-4-6-13(18)7-5-12/h4
    -9,19H,10H2,1-3H3;
    HJRSXSGULYKETP-UHFFFAOYSA-N    		 CN1C(=O)N(C)c2cc(c(C)cc12)[S](=O)(=O)NCc
    3ccc(F)cc3; Cc1cc2c(cc1S(=O)(=O)NCc3ccc(
    cc3)F)N(C(=O)N2C)C    		 ~{N}-[(4-fluorophenyl)methyl]-1,3,6-trimethyl-2-oxidanylidene-benzimidazole-5-sulfonamide
    25185 JR5
    ZINC000035596684    		 1 C18 H21 F N4 O3 S InChI=1S/C18H21FN4O3S/c1-
    22-17(14-4-2-5-15(14)21-2
    2)20-18(24)16-6-3-11-23(1
    6)27(25,26)13-9-7-12(19)8
    -10-13/h7-10,16H,2-6,11H2
    ,1H3,(H,20,24)/t16-/m0/s1;
    ZYGWHQCDHVLXGI-INIZCTEOSA-N    		 Cn1nc2CCCc2c1NC(=O)[C@@H]3CCCN3[S](=O)(=
    O)c4ccc(F)cc4; Cn1c(c2c(n1)CCC2)NC(=O)C3
    CCCN3S(=O)(=O)c4ccc(cc4)F; Cn1c(c2c(n1)C
    CC2)NC(=O)[C@@H]3CCCN3S(=O)(=O)c4ccc(cc4
    )F; Cn1nc2CCCc2c1NC(=O)[CH]3CCCN3[S](=O)
    (=O)c4ccc(F)cc4    		 (2~{S})-1-(4-fluorophenyl)sulfonyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)pyrrolidine-2-carboxamide
    25186 JR6
    ZINC000023135722    		 1 C16 H19 N3 O2 S InChI=1S/C16H19N3O2S/c1-1
    9-16(13-4-3-5-14(13)18-19
    )17-15(20)10-22-12-8-6-11
    (21-2)7-9-12/h6-9H,3-5,10
    H2,1-2H3,(H,17,20);
    HLIFAMDWHQBTKJ-UHFFFAOYSA-N    		 Cn1c(c2c(n1)CCC2)NC(=O)CSc3ccc(cc3)OC; C
    Oc1ccc(SCC(=O)Nc2n(C)nc3CCCc23)cc1    		 2-(4-methoxyphenyl)sulfanyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)ethanamide
    25187 JR7
    ZINC000005008289    		 6 C12 H11 Cl N2 O S InChI=1S/C12H11ClN2OS/c1-
    2-11(16)15-12-14-10(7-17-
    12)8-3-5-9(13)6-4-8/h3-7H
    ,2H2,1H3,(H,14,15,16);
    NRCYQWNSXCXBPN-UHFFFAOYSA-N    		 CCC(=O)Nc1nc(cs1)c2ccc(cc2)Cl; C(C)C(=O)
    Nc1scc(n1)c2ccc(Cl)cc2; CCC(=O)Nc1scc(n1
    )c2ccc(Cl)cc2    		 N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
    25188 JR8 1 C25 H31 Cl Ir N3 O4 S InChI=1S/C15H16ClN3O4S.C1
    0H15.Ir/c16-19(15(21)14-1
    0-12(20)7-8-18-14)9-1-2-1
    1-3-5-13(6-4-11)24(17,22)
    23;1-6-7(2)9(4)10(5)8(6)3
    ;/h3-8,10H,1-2,9H2,(H,18,
    20)(H2,17,22,23);1-5H3;;
    UQECZGXOJIIWPV-UHFFFAOYSA-N    		 CC12C3([Ir]1456(C2(C4(C53C)C)C)[N]7=CC=C
    (C=C7C(=O)[N]6(CCCc8ccc(cc8)S(=O)(=O)N)C
    l)O)C; [Ir].CC1C(C)C(C)C(C)C1C.N[S](=O)(
    =O)c2ccc(CCCN(Cl)C(=O)c3cc(O)ccn3)cc2    		 4-[3-(8-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8$l^{4}-diaza-9$l^{7}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)propyl]benzenesulfonamide
    25189 JR9
    ZINC000263620946    		 1 C21 H18 Br N5 O2 InChI=1S/C21H18BrN5O2/c22
    -15-10-18-17(28-12-29-18)
    9-14(15)8-16-20(25-11-13-
    4-2-1-3-5-13)27-7-6-24-19
    (23)21(27)26-16/h1-7,9-10
    ,25H,8,11-12H2,(H2,23,24);
    QOEANVPMVDTINQ-UHFFFAOYSA-N    		 c1ccc(cc1)CNc2c(nc3n2ccnc3N)Cc4cc5c(cc4B
    r)OCO5; Nc1nccn2c(NCc3ccccc3)c(Cc4cc5OCO
    c5cc4Br)nc12; Brc1c(cc2OCOc2c1)Cc4nc5c(n
    ccn5c4NCc3ccccc3)N    		 N~3~-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]imidazo[1,2-a]pyrazine-3,8-diamine
    25190 JRA 12 C33 H36 N4 O6 InChI=1S/C33H36N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h7-8,13-15,19-20,34H,1
    -2,9-12H2,3-6H3,(H,36,43)
    (H,37,42)(H,38,39)(H,40,4
    1)/b26-13-,27-14-,29-15-/
    t19-,20+/m1/s1;
    WLDQKQLRZDEERT-YTUMONHESA-N    		 C[C@@H]1[C@H](C=C)C(/NC1=O)=C/C2=N\C(=C/
    c3[nH]c(\C=C4/NC(=O)C(=C4C)C=C)c(C)c3CCC
    (O)=O)C(=C2C)CCC(O)=O; Cc1c(c([nH]c1C=C2
    C(=C(C(=O)N2)C=C)C)C=C3C(=C(C(=N3)C=C4C(
    C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O; Cc1
    c(c([nH]c1/C=C\2/C(=C(C(=O)N2)C=C)C)/C=C
    \3/C(=C(C(=N3)/C=C\4/[C@H]([C@H](C(=O)N4
    )C)C=C)C)CCC(=O)O)CCC(=O)O; C[CH]1[CH](C
    =C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C
    (=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O    		 3-[2-[(~{Z})-[5-[(~{Z})-[(3~{S},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
    25191 JRB
    ZINC000001865784    		 1 C10 H15 N3 InChI=1S/C10H15N3/c11-9-3
    -1-2-4-10(9)13-7-5-12-6-8
    -13/h1-4,12H,5-8,11H2;
    TZWRXFPFRACRLO-UHFFFAOYSA-N    		 c1c(c(ccc1)N2CCNCC2)N; c1ccc(c(c1)N)N2CC
    NCC2; Nc1ccccc1N2CCNCC2    		 2-PIPERAZIN-1-YL-ANILINE
    25192 JRC 4 C24 H24 N6 O2 InChI=1S/C24H24N6O2/c1-16
    -7-6-11-30(16)24(32)19-14
    -25-28(2)22(19)23(31)26-1
    8-10-12-29-15-20(27-21(29
    )13-18)17-8-4-3-5-9-17/h3
    -5,8-10,12-16H,6-7,11H2,1
    -2H3,(H,26,31)/t16-/m1/s1;
    HONRTOICGWVZKJ-MRXNPFEDSA-N    		 O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccc
    cc1)N1CCCC1C; CC1CCCN1C(=O)c2cnn(c2C(=O)
    Nc3ccn4cc(nc4c3)c5ccccc5)C; C[C@@H]1CCCN
    1C(=O)c2cnn(C)c2C(=O)Nc3ccn4cc(nc4c3)c5c
    cccc5; C[C@@H]1CCCN1C(=O)c2cnn(c2C(=O)Nc
    3ccn4cc(nc4c3)c5ccccc5)C; C[CH]1CCCN1C(=
    O)c2cnn(C)c2C(=O)Nc3ccn4cc(nc4c3)c5ccccc
    5    		 1-methyl-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
    25193 JRD 2 C17 H17 N3 O2 S InChI=1S/C17H17N3O2S/c1-3
    -16(21)20(10-14-9-12(2)19
    -22-14)17-18-15(11-23-17)
    13-7-5-4-6-8-13/h4-9,11H,
    3,10H2,1-2H3;
    CFQVOLILATVGHO-UHFFFAOYSA-N    		 CCC(=O)N(Cc1cc(no1)C)c2nc(cs2)c3ccccc3;
    CCC(=O)N(Cc1onc(C)c1)c2scc(n2)c3ccccc3;
    O=C(N(c2scc(c1ccccc1)n2)Cc3onc(C)c3)CC    		 N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
    25194 JRE 2 C16 H17 Cl N4 O2 InChI=1S/C16H17ClN4O2/c1-
    9(22)14-12(7-19-8-13(14)1
    7)11-5-10-3-2-4-21(16(18)
    23)15(10)20-6-11/h5-9,22H
    ,2-4H2,1H3,(H2,18,23)/t9-
    /m0/s1;
    QDAISIXQQMBVSS-VIFPVBQESA-N    		 C[CH](O)c1c(Cl)cncc1c2cnc3N(CCCc3c2)C(N)
    =O; C[C@H](O)c1c(Cl)cncc1c2cnc3N(CCCc3c2
    )C(N)=O; CC(c1c(cncc1Cl)c2cc3c(nc2)N(CCC
    3)C(=O)N)O; C[C@@H](c1c(cncc1Cl)c2cc3c(n
    c2)N(CCC3)C(=O)N)O    		 6-[5-chloranyl-4-[(1~{S})-1-oxidanylethyl]pyridin-3-yl]-3,4-dihydro-2~{H}-1,8-naphthyridine-1-carboxamide
    25195 JRF
    CHEMBL1306462
    ZINC000001001156    		 3 C13 H6 F3 N3 O InChI=1S/C13H6F3N3O/c14-1
    3(15,16)8-5-11(20)19-10-4
    -2-1-3-9(10)18-12(19)7(8)
    6-17/h1-5,20H;
    NSMPADIWUYJQKF-UHFFFAOYSA-N    		 Oc1cc(c(C#N)c2nc3ccccc3n12)C(F)(F)F; c1c
    cc2c(c1)nc3n2c(cc(c3C#N)C(F)(F)F)O    		 1-Hydroxy-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile;
    1-Hydroxy-3-trifluoromethyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
    25196 JRG
    CHEMBL593097
    ZINC000049757183    		 1 C19 H26 I N3 O6 S InChI=1S/C19H26IN3O6S/c1-
    30-11-9-15(18(27)28)23-19
    (29)22-14(17(25)26)4-2-3-
    10-21-16(24)12-5-7-13(20)
    8-6-12/h5-8,14-15H,2-4,9-
    11H2,1H3,(H,21,24)(H,25,2
    6)(H,27,28)(H2,22,23,29)/
    t14-,15-/m0/s1;
    AWPLYTCEHNMVNJ-GJZGRUSLSA-N    		 CSCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCCCNC(=
    O)c1ccc(cc1)I)C(=O)O; CSCCC(C(=O)O)NC(=O
    )NC(CCCCNC(=O)c1ccc(cc1)I)C(=O)O; CSCC[C
    H](NC(=O)N[CH](CCCCNC(=O)c1ccc(I)cc1)C(O
    )=O)C(O)=O; CSCC[C@H](NC(=O)N[C@@H](CCCC
    NC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O; O=C(c1c
    cc(I)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)C
    CSC    		 N~2~-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
    25197 JRH 3 C25 H35 N4 O9 P InChI=1S/C25H35N4O9P/c1-1
    1-6-15-19-18(13(11)3)24(4
    ,5)8-14-7-12(2)25(29(14)1
    9)21(26-23(34)27-22(25)33
    )28(15)9-16(30)20(32)17(3
    1)10-38-39(35,36)37/h6,12
    ,14,16-17,20,30-32H,7-10H
    2,1-5H3,(H,27,33,34)(H2,3
    5,36,37)/t12-,14-,16+,17-
    ,20+,25+/m1/s1;
    FBBFRJDRDBTJFO-VOBMUHBHSA-N    		 Cc1cc2c3c(c1C)C(CC4N3C5(C(C4)C)C(=O)NC(=
    O)N=C5N2CC(C(C(COP(=O)(O)O)O)O)O)(C)C; C
    [C@@H]1C[C@@H]2CC(C)(C)c3c(C)c(C)cc4N(C[
    C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C5=
    NC(=O)NC(=O)[C@]15[N@]2c34; C[CH]1C[CH]2
    CC(C)(C)c3c(C)c(C)cc4N(C[CH](O)[CH](O)[C
    H](O)CO[P](O)(O)=O)C5=NC(=O)NC(=O)[C]15[
    N]2c34; Cc1cc2c3c(c1C)C(C[C@@H]4[N@]3[C@
    ]5([C@@H](C4)C)C(=O)NC(=O)N=C5N2C[C@@H](
    [C@@H]([C@@H](COP(=O)(O)O)O)O)O)(C)C    		 prFMN cofactor and crotonic acid adduct
    25198 JRI 8 C20 H22 F N5 O2 InChI=1S/C20H22FN5O2/c1-1
    2-10-26(11-18(28-12)20(27
    )25-16-9-23-8-15(16)21)17
    -5-4-13(7-22)19-14(17)3-2
    -6-24-19/h2-6,12,15-16,18
    ,23H,8-11H2,1H3,(H,25,27)
    /t12-,15-,16+,18-/m1/s1;
    BLEGXEJTJXNGSC-GMLZMKKNSA-N    		 C[C@@H]1CN(C[C@@H](O1)C(=O)N[C@H]2CNC[C@
    H]2F)c3ccc(C#N)c4ncccc34; C[CH]1CN(C[CH]
    (O1)C(=O)N[CH]2CNC[CH]2F)c3ccc(C#N)c4ncc
    cc34; C[C@@H]1CN(C[C@@H](O1)C(=O)N[C@H]2
    CNC[C@H]2F)c3ccc(c4c3cccn4)C#N; CC1CN(CC
    (O1)C(=O)NC2CNCC2F)c3ccc(c4c3cccn4)C#N    		 (2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3S,4R)-4-fluoranylpyrrolidin-3-yl]-6-methyl-morpholine-2-carboxamide
    25199 JRJ
    ZINC000098209055    		 3 C14 H15 Br4 N7 InChI=1S/C14H15Br4N7/c15-
    9-10(16)12(18)14-13(11(9)
    17)21-25(22-14)6-3-8-7-24
    (23-20-8)5-2-1-4-19/h7H,1
    -6,19H2;
    KAIWWTMLTRXFON-UHFFFAOYSA-N    		 Brc1c(Br)c(Br)c(Br)c2nn(nc12)CCc3nnn(c3)
    CCCCN; c1c(nnn1CCCCN)CCn2nc3c(n2)c(c(c(c
    3Br)Br)Br)Br; NCCCCn1cc(CCn2nc3c(Br)c(Br
    )c(Br)c(Br)c3n2)nn1    		 4-[4-[2-[4,5,6,7-tetrakis(bromanyl)benzotriazol-2-yl]ethyl]-1,2,3-triazol-1-yl]butan-1-amine
    25200 JRK 3 C26 H33 N4 O11 P InChI=1S/C26H33N4O11P/c1-
    10-6-13-19-18(11(10)2)25(
    4,5)7-14-17(21(34)35)12(3
    )26(30(14)19)22(27-24(37)
    28-23(26)36)29(13)8-15(31
    )20(33)16(32)9-41-42(38,3
    9)40/h6,14-16,20,31-33H,7
    -9H2,1-5H3,(H,34,35)(H,28
    ,36,37)(H2,38,39,40)/t14-
    ,15-,16+,20-,26-/m0/s1;
    YDFPPSZXINEINN-HHMFRQPQSA-N    		 Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O
    )(O)=O)C3=NC(=O)NC(=O)[C@@]34[N@@]5[C@@H
    ](CC(C)(C)c(c1C)c25)C(=C4C)C(O)=O; Cc1cc
    2c3c(c1C)C(CC4N3C5(C(=C4C(=O)O)C)C(=O)NC
    (=O)N=C5N2CC(C(C(COP(=O)(O)O)O)O)O)(C)C;
    Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(
    O)=O)C3=NC(=O)NC(=O)[C]34[N]5[CH](CC(C)(
    C)c(c1C)c25)C(=C4C)C(O)=O; Cc1cc2c3c(c1C
    )C(C[C@@H]4[N@]3[C@]5(C(=C4C(=O)O)C)C(=O
    )NC(=O)N=C5N2C[C@@H]([C@@H]([C@@H](COP(=
    O)(O)O)O)O)O)(C)C    		 prFMN cofactor and butynoic acid adduct
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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