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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    24801
    JG6    		 4 C13 H19 N6 O6 P InChI=1S/C13H19N6O6P/c14-
    13-16-11-10(12(22)17-13)1
    5-6-19(11)7-3-8(5-20)18(4
    -7)9(21)1-2-26(23,24)25/h
    6-8,20H,1-5H2,(H2,23,24,2
    5)(H3,14,16,17,22)/t7-,8+
    /m1/s1;
    BDQWSUFOTXTHGI-SFYZADRCSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](CO)N(C3)
    C(=O)CC[P](O)(O)=O; O=C(CCP(=O)(O)O)N1CC
    (CC1CO)n1cnc2c1N=C(N)NC2=O; c1nc2c(n1C3C
    C(N(C3)C(=O)CCP(=O)(O)O)CO)N=C(NC2=O)N;
    NC1=Nc2n(cnc2C(=O)N1)[C@@H]3C[C@@H](CO)N
    (C3)C(=O)CC[P](O)(O)=O; c1nc2c(n1[C@@H]3
    C[C@H](N(C3)C(=O)CCP(=O)(O)O)CO)N=C(NC2=
    O)N    		 {3-[(2S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}phosphonic acid
    24802
    JG7    		 2 C26 H33 Cl F3 N5 O4 S InChI=1S/C26H33ClF3N5O4S/
    c1-2-33-9-11-34(12-10-33)
    17-3-4-21(19(27)13-17)40(
    38,39)18-14-20(22(36)32-2
    4(16-31)5-6-24)35(15-18)2
    3(37)25(7-8-25)26(28,29)3
    0/h3-4,13,16,18,20,31H,2,
    5-12,14-15H2,1H3,(H,32,36
    )/b31-16+/t18-,20+/m1/s1;
    XSYZXEOMVXQXMI-DJQPUNJJSA-N    		 CCN1CCN(CC1)c2ccc(c(Cl)c2)[S](=O)(=O)[CH
    ]3C[CH](N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)N
    C5(CC5)C=N; CCN1CCN(CC1)c2ccc(c(c2)Cl)S(
    =O)(=O)C3CC(N(C3)C(=O)C4(CC4)C(F)(F)F)C(
    =O)NC5(CC5)C=N; [H]/N=C/C1(CC1)NC(=O)[C@
    @H]2C[C@H](CN2C(=O)C3(CC3)C(F)(F)F)S(=O)
    (=O)c4ccc(cc4Cl)N5CCN(CC5)CC; CCN1CCN(CC
    1)c2ccc(c(Cl)c2)[S](=O)(=O)[C@@H]3C[C@H]
    (N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)NC5(CC5)
    C=N; FC(F)(F)C5(C(=O)N2C(C(=O)NC1(C=[N@H
    ])CC1)CC(C2)S(=O)(=O)c4ccc(N3CCN(CC)CC3)
    cc4Cl)CC5    		 (2S,4R)-4-[2-chloranyl-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(trifluoromethyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
    24803
    JG8
    CHEMBL1491070
    ZINC000008578948    		 4 C10 H6 N2 O2 InChI=1S/C10H6N2O2/c13-10
    -9-8(11-5-12-10)6-3-1-2-4
    -7(6)14-9/h1-5H,(H,11,12,
    13);
    PCCWPSFTRGJXEF-UHFFFAOYSA-N    		 c1ccc2c(c1)c3c(o2)C(=O)NC=N3; O=C1NC=Nc2
    c1oc3ccccc23    		 BENZOFURO[3,2-D]PYRIMIDIN-4(3H)-ONE
    24804
    JG9    		 4 C22 H24 N4 InChI=1S/C22H24N4/c1-15-1
    6(2)26-17(3)18(11-13-22(2
    6)23-15)10-12-21-24-20(14
    -25(21)4)19-8-6-5-7-9-19/
    h5-9,11,13-14H,10,12H2,1-
    4H3;
    RVLJIWHZBHOJLA-UHFFFAOYSA-N    		 Cn1cc(nc1CCc2ccc3nc(C)c(C)n3c2C)c4ccccc4
    ; Cc1c(n2c(c(ccc2n1)CCc3nc(cn3C)c4ccccc4
    )C)C; Cn1cc(nc1CCc1ccc2nc(C)c(C)n2c1C)c1
    ccccc1    		 (4R)-2,3,5-trimethyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]imidazo[1,2-a]pyridine
    24805
    JGA
    ZINC000001452383    		 6 C7 H11 N3 O2 InChI=1S/C7H11N3O2/c1-3-8
    -7(11)9-6-4-5(2)12-10-6/h
    4H,3H2,1-2H3,(H2,8,9,10,1
    1);
    OLTOJZGRSVNYRB-UHFFFAOYSA-N    		 CCNC(=O)Nc1cc(on1)C; CCNC(=O)Nc1noc(c1)C
    ; CCNC(=O)Nc1cc(C)on1    		 N-ethyl-N'-(5-methyl-1,2-oxazol-3-yl)urea
    24806
    JGB
    CHEMBL296407
    ZINC000000015333    		 1 C10 H8 N2 O3 InChI=1S/C10H8N2O3/c11-5-
    7(10(12)15)3-6-1-2-8(13)9
    (14)4-6/h1-4,13-14H,(H2,1
    2,15)/b7-3+;
    USOXQZNJFMKTKJ-XVNBXDOJSA-N    		 NC(=O)/C(=C/c1ccc(O)c(O)c1)C#N; NC(=O)C(
    =Cc1ccc(O)c(O)c1)C#N; c1cc(c(cc1C=C(C#N)
    C(=O)N)O)O; c1cc(c(cc1/C=C(\C#N)/C(=O)N)
    O)O    		 (~{E})-3-[3,4-bis(oxidanyl)phenyl]-2-cyano-prop-2-enamide
    24807
    JGC    		 5 C17 H23 N4 O9 P InChI=1S/C17H23N4O9P/c1-7
    -3-9-10(4-8(7)2)21(15-13(
    18-9)16(25)20-17(26)19-15
    )5-11(22)14(24)12(23)6-30
    -31(27,28)29/h3-4,11-14,1
    8,22-24H,5-6H2,1-2H3,(H,2
    0,25,26)(H2,27,28,29)/t11
    -,12+,13+,14-/m0/s1;
    JNFNEOXSUODPSY-DGAVXFQQSA-N    		 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3N2)CC(C(
    C(COP(=O)(O)O)O)O)O; Cc1cc2c(cc1C)N(C3=N
    C(=O)NC(=O)[C@@H]3N2)C[C@@H]([C@@H]([C@@
    H](COP(=O)(O)O)O)O)O; Cc1cc2N[CH]3C(=O)N
    C(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O
    )(O)=O)c2cc1C; Cc1cc2N[C@H]3C(=O)NC(=O)N
    =C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O
    )=O)c2cc1C    		 Flavin mononucleotide (semi-quinone intermediate);
    [(2R,3S,4S)-5-[(4aR)-7,8-dimethyl-2,4-bis(oxidanylidene)-4a,5-dihydrobenzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
    24808
    JGD
    CHEMBL3561645
    ZINC000019075763    		 3 C7 H10 N2 InChI=1S/C7H10N2/c1-9(2)7
    -3-5-8-6-4-7/h3-6H,1-2H3;
    VHYFNPMBLIVWCW-UHFFFAOYSA-N    		 CN(C)c1ccncc1; CN(c1ccncc1)C N,N-dimethylpyridin-4-amine
    24809
    JGE
    CHEMBL372052
    ZINC000000002272    		 3 C16 H14 O3 InChI=1S/C16H14O3/c1-11(1
    6(18)19)13-8-5-9-14(10-13
    )15(17)12-6-3-2-4-7-12/h2
    -11H,1H3,(H,18,19)/t11-/m
    1/s1;
    DKYWVDODHFEZIM-LLVKDONJSA-N    		 C[C@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O; C
    [CH](C(O)=O)c1cccc(c1)C(=O)c2ccccc2; CC(
    c1cccc(c1)C(=O)c2ccccc2)C(=O)O; C[C@@H](
    C(O)=O)c1cccc(c1)C(=O)c2ccccc2    		 (R)-Ketoprofen
    24810
    JGF
    CHEMBL5173301    		 1 C29 H26 F2 N4 O5 S InChI=1S/C29H26F2N4O5S/c1
    -3-41(37,38)34-18-8-10-24
    (39-25-9-7-17(30)11-22(25
    )31)19(12-18)21-15-35(2)2
    9(36)20-13-26(40-27(20)21
    )23-14-32-28(33-23)16-5-4
    -6-16/h7-16,34H,3-6H2,1-2
    H3,(H,32,33);
    JYMKZGYVLHFTMM-UHFFFAOYSA-N    		 CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C
    3=CN(C)C(=O)c4cc(oc34)c5[nH]c(nc5)C6CCC6
    ; CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2
    oc(c3)c4cnc([nH]4)C5CCC5)C)Oc6ccc(cc6F)F    		 ~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
    24811
    JGG
    CHEMBL1341300
    ZINC000000158077    		 7 C13 H15 N3 O2 InChI=1S/C13H15N3O2/c14-9
    -11-1-3-12(4-2-11)10-15-1
    3(17)16-5-7-18-8-6-16/h1-
    4H,5-8,10H2,(H,15,17);
    ZXWAHHRBFVCEAR-UHFFFAOYSA-N    		 C2CN(C(NCc1ccc(C#N)cc1)=O)CCO2; O=C(NCc1
    ccc(cc1)C#N)N2CCOCC2; c1cc(ccc1CNC(=O)N2
    CCOCC2)C#N    		 N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide
    24812
    JGH    		 2 Ce H2 O78 P2 W22 InChI=1S/Ce.2HO4P.22H2O.4
    8O.22W/c;2*1-5(2,3)4;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;/h;2*5H;22*1H
    2;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;/q;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;22*+
    1/p-22;
    HKCWKIBJPUVJDO-UHFFFAOYSA-A    		 [O][W]1234O[Ce]56789(O[W]%10%11(O1)(O2P1
    2O%12%13[W]%14%15(O5)(O[W]5%16(O6)(O11[W
    ]6(O%10)(O5)(O[W]5%10(O%11)(O22[W]%11(O3
    )(O5)(O[W]%12(O4)(O%14)(O[W]%133(O%15)(O
    [W]1(O%16)(O6)(O[W]2(O%11)(O%10)(O3)[O])
    [O])[O])[O])[O])[O])[O])[O])[O])[O])O[W]
    123(O[W]45(O7)(O1P16O7%10[W]%11%12(O8)(O
    [W]8%13(O9)(O11[W]9(O4)(O8)(O[W]48(O5)(O
    65[W]6(O2)(O4)(O[W]7(O3)(O%11)(O[W]%102(
    O%12)(O[W]1(O%13)(O9)(O[W]5(O6)(O8)(O2)[
    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.O.O.O.O1[PH]23[O]45[W]678O[W]9%10O[W]1
    %11%12O[W]4%13(O6)O[W]%14%15(O%11)O[W]%1
    6%17%18O[W]5(O7)(O%13)O[W]%19%20(O[W]%21
    (O9)(O8)O[W]%22(O%19)(O[W](O%14)(O%16)(O
    [Ce]%23%24%25(O%10)(O[W]%26%27O[W]%28%29
    (O[PH]%30%31[O]%32%33[W]%34%35(O%26)O[W]
    %36%37(O%27)O[W]%38%39%40O[W]%32%41(O%34
    )O[W]%33(O%28)(O%35)O[W]%42%43(O%29)O[W]
    %44(O%41)(O%38)O[W](O%42)(O[W](O%36)(O%3
    9)(O%23)[O]%30%37%40)(O%24)[O]%31%43%44)
    O%25)(O%12)O%22)[O]2%15%17)[O]3%20%21)O%
    18    		 1:2 Ce-substituted Keggin
    24813
    JGI    		 4 C22 H21 N5 O3 InChI=1S/C22H21N5O3/c1-26
    -19(18(14-23-26)22(30)27-
    11-6-12-27)21(29)25-17-10
    -5-7-15(13-17)20(28)24-16
    -8-3-2-4-9-16/h2-5,7-10,1
    3-14H,6,11-12H2,1H3,(H,24
    ,28)(H,25,29);
    ORIOARJXMHWHKG-UHFFFAOYSA-N    		 Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cccc(c3)C(=
    O)Nc4ccccc4; O=C(c1cnn(C)c1C(=O)Nc1cc(cc
    c1)C(=O)Nc1ccccc1)N1CCC1; Cn1c(c(cn1)C(=
    O)N2CCC2)C(=O)Nc3cccc(c3)C(=O)Nc4ccccc4    		 4-(azetidine-1-carbonyl)-1-methyl-N-[3-(phenylcarbamoyl)phenyl]-1H-pyrazole-5-carboxamide
    24814
    JGJ
    ZINC000000361814    		 3 C11 H15 N O2 InChI=1S/C11H15NO2/c1-9(1
    2-11(13)8-14-2)10-6-4-3-5
    -7-10/h3-7,9H,8H2,1-2H3,(
    H,12,13)/t9-/m1/s1;
    LJEDIKNIRTZHGK-SECBINFHSA-N    		 C[C@H](c1ccccc1)NC(=O)COC; COCC(=O)N[C@H
    ](C)c1ccccc1; C(NC(C)c1ccccc1)(=O)COC; C
    C(c1ccccc1)NC(=O)COC; COCC(=O)N[CH](C)c1
    ccccc1    		 2-methoxy-N-[(1R)-1-phenylethyl]acetamide
    24815
    JGK    		 5 C25 H23 N3 O5 InChI=1S/C25H23N3O5/c1-4-
    31-21-8-7-16(14(2)29)13-2
    0(21)17-10-18(23-15(3)33-
    28-24(23)26)12-19(11-17)2
    7-25(30)22-6-5-9-32-22/h5
    -13H,4H2,1-3H3,(H2,26,28)
    (H,27,30);
    QBKCNTCHKRMYPR-UHFFFAOYSA-N    		 CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4c
    (C)onc4N)C(C)=O; CCOc1ccc(cc1c2cc(cc(c2)
    NC(=O)c3ccco3)c4c(onc4N)C)C(=O)C    		 ~{N}-[3-(3-azanyl-5-methyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
    24816
    JGL
    CHEMBL5209398    		 2 C25 H20 F2 N4 O5 S InChI=1S/C25H20F2N4O5S/c1
    -3-37(33,34)30-15-5-7-21(
    35-22-6-4-14(26)8-19(22)2
    7)16(9-15)18-12-31(2)25(3
    2)17-10-23(36-24(17)18)20
    -11-28-13-29-20/h4-13,30H
    ,3H2,1-2H3,(H,28,29);
    BWALAYQEQUFOGH-UHFFFAOYSA-N    		 CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C
    3=CN(C)C(=O)c4cc(oc34)c5[nH]cnc5; CCS(=O
    )(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2oc(c3)c4
    cnc[nH]4)C)Oc5ccc(cc5F)F    		 ~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(1~{H}-imidazol-5-yl)-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
    24817
    JGM
    ZINC000000394739    		 2 C11 H15 N3 O3 InChI=1S/C11H15N3O3/c1-7(
    15)13-10(11(17)14-12)6-8-
    2-4-9(16)5-3-8/h2-5,10,16
    H,6,12H2,1H3,(H,13,15)(H,
    14,17)/t10-/m0/s1;
    CRZZRSWETKBGET-JTQLQIEISA-N    		 CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NN; CC(=
    O)N[CH](Cc1ccc(O)cc1)C(=O)NN; CC(=O)N[C@
    @H](Cc1ccc(O)cc1)C(=O)NN; c1(ccc(CC(NC(C
    )=O)C(=O)NN)cc1)O; CC(=O)NC(Cc1ccc(cc1)O
    )C(=O)NN    		 {N}-[(2~{S})-1-diazanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]ethanamide
    24818
    JGN
    CHEMBL4634827    		 2 C18 H26 N2 O2 InChI=1S/C18H26N2O2/c1-12
    -8-13(2)18-16(4-6-19-18)1
    7(12)10-20-7-5-15(22-3)9-
    14(20)11-21/h4,6,8,14-15,
    19,21H,5,7,9-11H2,1-3H3/t
    14-,15-/m0/s1;
    MBNDMTBONUNJAQ-GJZGRUSLSA-N    		 Cc1cc(c2c(c1CN3CC[C@@H](C[C@H]3CO)OC)cc[
    nH]2)C; CO[CH]1CCN(Cc2c(C)cc(C)c3[nH]ccc
    23)[CH](CO)C1; Cc1cc(c2c(c1CN3CCC(CC3CO)
    OC)cc[nH]2)C; CO[C@H]1CCN(Cc2c(C)cc(C)c3
    [nH]ccc23)[C@H](CO)C1    		 [(2~{S},4~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]-4-methoxy-piperidin-2-yl]methanol
    24819
    JGO    		 0 C7 H15 N3 O3 InChI=1S/C7H15N3O3/c8-4(6
    (10)11)2-1-3-5(9)7(12)13/
    h4-5H,1-3,8-9H2,(H2,10,11
    )(H,12,13)/t4-,5+/m1/s1;
    FNJZWXAALSPDGJ-UHNVWZDZSA-N    		 C(CC(C(=O)N)N)CC(C(=O)O)N; N[C@H](CCC[C@
    H](N)C(O)=O)C(N)=O; C(C[C@H](C(=O)N)N)C[
    C@@H](C(=O)O)N; N[CH](CCC[CH](N)C(O)=O)C
    (N)=O    		 meso-2,6-diaminopimelic acid NH2;
    (2S,6R)-2,6,7-tris(azanyl)-7-oxidanylidene-heptanoic acid;
    (2S,6R)-2,6,7-triamino-7-oxoheptanoic acid
    24820
    JGP
    CHEMBL2203921
    ZINC000000035394    		 3 C14 H17 N O3 InChI=1S/C14H17NO3/c16-14
    (15-7-3-1-2-4-8-15)11-5-6
    -12-13(9-11)18-10-17-12/h
    5-6,9H,1-4,7-8,10H2;
    ABPXISKFLMGPJG-UHFFFAOYSA-N    		 C1N(CCCCC1)C(c3ccc2OCOc2c3)=O; O=C(N1CCC
    CCC1)c2ccc3OCOc3c2; c1cc2c(cc1C(=O)N3CCC
    CCC3)OCO2    		 (azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone
    24821
    JGQ
    CHEMBL4594448
    DB16200
    ZINC000223246892    		 2 C25 H30 N2 O4 InChI=1S/C25H30N2O4/c1-4-
    31-19-10-12-27(22(14-19)1
    7-5-7-18(8-6-17)25(28)29)
    15-21-20-9-11-26-24(20)16
    (2)13-23(21)30-3/h5-9,11,
    13,19,22,26H,4,10,12,14-1
    5H2,1-3H3,(H,28,29)/t19-,
    22-/m0/s1;
    RENRQMCACQEWFC-UGKGYDQZSA-N    		 CCO[CH]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[CH
    ](C1)c4ccc(cc4)C(O)=O; CCOC1CCN(C(C1)c2c
    cc(cc2)C(=O)O)Cc3c4cc[nH]c4c(cc3OC)C; CC
    O[C@H]1CCN([C@@H](C1)c2ccc(cc2)C(=O)O)Cc
    3c4cc[nH]c4c(cc3OC)C; CCO[C@H]1CCN(Cc2c(
    OC)cc(C)c3[nH]ccc23)[C@@H](C1)c4ccc(cc4)
    C(O)=O    		 4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
    24822
    JGR
    CHEMBL5176176    		 6 C34 H35 F N2 O7 S InChI=1S/C34H35FN2O7S/c1-
    7-45(40,41)36-25-8-9-29(4
    3-32-21(4)14-24(35)15-22(
    32)5)26(16-25)28-18-37(6)
    34(39)27-17-30(44-33(27)2
    8)23-12-19(2)31(20(3)13-2
    3)42-11-10-38/h8-9,12-18,
    36,38H,7,10-11H2,1-6H3;
    FMOLFXOGJCZPJG-UHFFFAOYSA-N    		 CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2oc
    (c3)c4cc(c(c(c4)C)OCCO)C)C)Oc5c(cc(cc5C)
    F)C; CC[S](=O)(=O)Nc1ccc(Oc2c(C)cc(F)cc2
    C)c(c1)C3=CN(C)C(=O)c4cc(oc34)c5cc(C)c(O
    CCO)c(C)c5    		 ~{N}-[4-(4-fluoranyl-2,6-dimethyl-phenoxy)-3-[2-[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
    24823
    JGS
    ZINC000000151365    		 2 C11 H8 N2 O4 InChI=1S/C11H8N2O4/c14-10
    (9-4-5-12-17-9)13-8-3-1-2
    -7(6-8)11(15)16/h1-6H,(H,
    13,14)(H,15,16);
    QBMMJAQLERTXMD-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)c2ccno2)C(=O)O; OC(=O)c
    1cccc(NC(=O)c2oncc2)c1; c1(oncc1)C(Nc2cc
    (C(O)=O)ccc2)=O    		 3-[(1,2-oxazole-5-carbonyl)amino]benzoic acid
    24824
    JGT
    CHEMBL4636550    		 3 C14 H14 Br N3 InChI=1S/C14H14BrN3/c1-9-
    8-12(15)13(18-14-16-6-7-1
    7-14)11-5-3-2-4-10(9)11/h
    2-5,8H,6-7H2,1H3,(H2,16,1
    7,18);
    UYAOIRISFNRFCT-UHFFFAOYSA-N    		 Cc1cc(Br)c(NC2=NCCN2)c3ccccc13; Cc1cc(c(
    c2c1cccc2)NC3=NCCN3)Br    		 ~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine
    24825
    JGU
    CHEMBL5177436    		 2 C33 H31 F2 N O6 InChI=1S/C33H31F2NO6/c1-1
    8-12-20(13-19(2)30(18)40-
    11-10-37)29-16-24-31(42-2
    9)25(17-36(5)32(24)38)23-
    14-21(33(3,4)39)6-8-27(23
    )41-28-9-7-22(34)15-26(28
    )35/h6-9,12-17,37,39H,10-
    11H2,1-5H3;
    MCDGNYQOWDNEJL-UHFFFAOYSA-N    		 CN1C=C(c2oc(cc2C1=O)c3cc(C)c(OCCO)c(C)c3
    )c4cc(ccc4Oc5ccc(F)cc5F)C(C)(C)O; Cc1cc(
    cc(c1OCCO)C)c2cc3c(o2)C(=CN(C3=O)C)c4cc(
    ccc4Oc5ccc(cc5F)F)C(C)(C)O    		 7-[2-[2,4-bis(fluoranyl)phenoxy]-5-(2-oxidanylpropan-2-yl)phenyl]-2-[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]-5-methyl-furo[3,2-c]pyridin-4-one
    24826
    JGV    		 1 C11 H13 N3 O2 S InChI=1S/C11H13N3O2S/c15-
    11(14-3-5-16-6-4-14)8-1-2
    -10-9(7-8)12-13-17-10/h1-
    2,7,12-13H,3-6H2;
    GVBDJDHROSBCGM-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)N3CCOCC3)NNS2; O=C(N1CCOC
    C1)c2ccc3SNNc3c2; C3N(C(c1ccc2c(c1)NNS2)
    =O)CCOC3    		 (2,3-dihydro-1,2,3-benzothiadiazol-5-yl)(morpholin-4-yl)methanone
    24827
    JGW    		 1 C24 H18 F3 N O2 InChI=1S/C24H18F3NO2/c1-1
    5-22(23(29)20-4-2-3-5-21(
    20)28-15)18-10-6-16(7-11-
    18)14-17-8-12-19(13-9-17)
    30-24(25,26)27/h2-13,22H,
    14H2,1H3/t22-/m0/s1;
    GICIDYUDUAQJFR-QFIPXVFZSA-N    		 CC1=Nc2ccccc2C(=O)[CH]1c3ccc(Cc4ccc(OC(F
    )(F)F)cc4)cc3; CC1=Nc2ccccc2C(=O)[C@@H]1
    c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3; CC1=Nc2c
    cccc2C(=O)C1c3ccc(cc3)Cc4ccc(cc4)OC(F)(F
    )F    		 2-methyl-3-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-3~{H}-quinolin-4-one
    24828
    JGX
    CHEMBL836
    DB00706
    ZINC000001530694    		 1 C20 H28 N2 O5 S InChI=1S/C20H28N2O5S/c1-4
    -26-17-7-5-6-8-18(17)27-1
    2-11-22-15(2)13-16-9-10-1
    9(25-3)20(14-16)28(21,23)
    24/h5-10,14-15,22H,4,11-1
    3H2,1-3H3,(H2,21,23,24)/t
    15-/m1/s1;
    DRHKJLXJIQTDTD-OAHLLOKOSA-N    		 CCOc1ccccc1OCCNC(C)Cc2ccc(c(c2)S(=O)(=O)
    N)OC; CCOc1ccccc1OCCN[C@H](C)Cc2ccc(c(c2
    )S(=O)(=O)N)OC; CCOc1ccccc1OCCN[C@H](C)C
    c2ccc(OC)c(c2)[S](N)(=O)=O; CCOc1ccccc1O
    CCN[CH](C)Cc2ccc(OC)c(c2)[S](N)(=O)=O    		 Tamsulosin
    24829
    JGY
    CHEMBL4975751
    ZINC000001001271    		 3 C10 H15 N3 O2 InChI=1S/C10H15N3O2/c1-13
    -5-4-9(12-13)10(14)11-7-8
    -3-2-6-15-8/h4-5,8H,2-3,6
    -7H2,1H3,(H,11,14)/t8-/m0
    /s1;
    WBAZBPMBDLSPCX-QMMMGPOBSA-N    		 Cn1ccc(n1)C(=O)NCC2CCCO2; Cn1ccc(n1)C(=O
    )NC[CH]2CCCO2; Cn1ccc(n1)C(=O)NC[C@@H]2C
    CCO2; C(C1CCCO1)NC(c2ccn(C)n2)=O    		 1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide
    24830
    JGZ
    CHEMBL1233738
    ZINC000058660934    		 1 C24 H26 N6 O3 S InChI=1S/C24H26N6O3S/c1-1
    6-13-18(15-25)14-17(2)23(
    16)33-22-7-10-27-24(29-22
    )28-19-8-11-30(12-9-19)20
    -3-5-21(6-4-20)34(26,31)3
    2/h3-7,10,13-14,19H,8-9,1
    1-12H2,1-2H3,(H2,26,31,32
    )(H,27,28,29);
    GZMNOTZGPCNHSP-UHFFFAOYSA-N    		 Cc1cc(cc(c1Oc2ccnc(n2)NC3CCN(CC3)c4ccc(c
    c4)S(=O)(=O)N)C)C#N; Cc1cc(cc(C)c1Oc2ccn
    c(NC3CCN(CC3)c4ccc(cc4)[S](N)(=O)=O)n2)C
    #N; N#Cc4cc(c(Oc1nc(ncc1)NC3CCN(c2ccc(cc
    2)S(=O)(=O)N)CC3)c(c4)C)C    		 4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide
    24831
    JH0    		 2 C58 H85 N5 O10 Si InChI=1S/C58H85N5O10Si/c1
    -6-7-8-9-10-11-12-13-14-1
    5-16-17-24-39-53(66)62(70
    )40-29-27-37-49(60-54(67)
    50-43-71-55(61-50)47-35-2
    5-26-38-51(47)64)57(69)72
    -44(2)42-52(65)59-48-36-2
    8-30-41-63(56(48)68)73-74
    (58(3,4)5,45-31-20-18-21-
    32-45)46-33-22-19-23-34-4
    6/h18-23,25-26,31-35,38,4
    4,48-50,64,70H,6-17,24,27
    -30,36-37,39-43H2,1-5H3,(
    H,59,65)(H,60,67)/t44-,48
    +,49+,50-/m1/s1;
    MGCJGTIHSOOPSW-SFNGQXEQSA-N    		 O=C(NC(C(=O)OC(CC(=O)NC3C(=O)N(O[Si](c1c
    cccc1)(c2ccccc2)C(C)(C)C)CCCC3)C)CCCCN(O
    )C(=O)CCCCCCCCCCCCCCC)C4N=C(OC4)c5c(O)cc
    cc5; CCCCCCCCCCCCCCCC(=O)N(CCCCC(C(=O)OC
    (C)CC(=O)NC1CCCCN(C1=O)O[Si](c2ccccc2)(c
    3ccccc3)C(C)(C)C)NC(=O)C4COC(=N4)c5ccccc
    5O)O; CCCCCCCCCCCCCCCC(=O)N(CCCC[C@@H](C
    (=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(C1=O)O[S
    i](c2ccccc2)(c3ccccc3)C(C)(C)C)NC(=O)[C@
    H]4COC(=N4)c5ccccc5O)O; CCCCCCCCCCCCCCCC
    (=O)N(O)CCCC[CH](NC(=O)[CH]1COC(=N1)c2cc
    ccc2O)C(=O)O[CH](C)CC(=O)N[CH]3CCCCN(O[S
    i](c4ccccc4)(c5ccccc5)C(C)(C)C)C3=O; CCC
    CCCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@
    H]1COC(=N1)c2ccccc2O)C(=O)O[C@H](C)CC(=O
    )N[C@H]3CCCCN(O[Si](c4ccccc4)(c5ccccc5)C
    (C)(C)C)C3=O
    24832
    JH1
    ZINC000001002703    		 6 C13 H14 F N3 O InChI=1S/C13H14FN3O/c1-2-
    17-9-11(8-16-17)13(18)15-
    7-10-3-5-12(14)6-4-10/h3-
    6,8-9H,2,7H2,1H3,(H,15,18
    );
    JRTRCSIVSIKKCQ-UHFFFAOYSA-N    		 CCn1cc(cn1)C(=O)NCc2ccc(cc2)F; c1c(ccc(F
    )c1)CNC(c2cn(CC)nc2)=O; CCn1cc(cn1)C(=O)
    NCc2ccc(F)cc2    		 1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide
    24833
    JH2    		 2 C17 H28 O3 InChI=1S/C17H28O3/c1-6-17
    (4)15(20-17)11-10-13(2)8-
    7-9-14(3)12-16(18)19-5/h8
    ,12,15H,6-7,9-11H2,1-5H3/
    b13-8+,14-12+/t15-,17+/m1
    /s1;
    CPVQJXZBSGXTGJ-TZDLBHCHSA-N    		 CC[C]1(C)O[CH]1CCC(C)=CCCC(C)=CC(=O)OC;
    CC[C@]1([C@H](O1)CC/C(=C/CC/C(=C/C(=O)OC
    )/C)/C)C; O=C(OC)\C=C(/C)CC\C=C(/C)CCC1O
    C1(CC)C; CC[C@]1(C)O[C@@H]1CC/C(C)=C/CC/
    C(C)=C/C(=O)OC; CCC1(C(O1)CCC(=CCCC(=CC(
    =O)OC)C)C)C    		 methyl (2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate;
    JH II, Juvenile hormone II
    24834
    JH3
    ZINC000013536517    		 4 C16 H26 O3 InChI=1S/C16H26O3/c1-12(9
    -10-14-16(3,4)19-14)7-6-8
    -13(2)11-15(17)18-5/h7,11
    ,14H,6,8-10H2,1-5H3/b12-7
    +,13-11+/t14-/m1/s1;
    QVJMXSGZTCGLHZ-HONBPKQLSA-N    		 C/C(=C\CC/C(=C/C(=O)OC)/C)/CC[C@@H]1C(O1
    )(C)C; CC(=CCCC(=CC(=O)OC)C)CCC1C(O1)(C)
    C; O=C(OC)\C=C(\CC/C=C(/CCC1OC1(C)C)C)C;
    COC(=O)C=C(C)CCC=C(C)CC[CH]1OC1(C)C; CO
    C(=O)\C=C(/C)CC\C=C(/C)CC[C@H]1OC1(C)C    		 methyl (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate;
    JH III;
    juvenile hormone III
    24835
    JH4
    ZINC000000330858    		 3 C5 H7 N3 InChI=1S/C5H7N3/c1-6-5-7-
    3-2-4-8-5/h2-4H,1H3,(H,6,
    7,8);
    BQNXHDSGGRTFNX-UHFFFAOYSA-N    		 CNc1ncccn1 N-methylpyrimidin-2-amine
    24836
    JH5
    ZINC000000242786    		 3 C16 H17 N4 InChI=1S/C16H17N4/c1-3-7-
    15(8-4-1)11-17-20-13-18-1
    9(14-20)12-16-9-5-2-6-10-
    16/h1-10,13-14,17H,11-12H
    2/q+1;
    FPCLJFAEMFICTP-UHFFFAOYSA-N    		 n1c[n+](cn1Cc2ccccc2)NCc3ccccc3; C(N[n+]
    1cnn(Cc2ccccc2)c1)c3ccccc3; c1ccc(cc1)CN
    [n+]2cnn(c2)Cc3ccccc3    		 1-benzyl-4-(benzylamino)-1H-1,2,4-triazol-4-ium
    24837
    JH6    		 4 C19 H15 N5 InChI=1S/C19H15N5/c1-13-5
    -2-8-17(23-13)24-19-18-15
    (7-4-10-21-18)16(12-22-19
    )14-6-3-9-20-11-14/h2-12H
    ,1H3,(H,22,23,24);
    PTTACYKBFLIGQP-UHFFFAOYSA-N    		 Cc1cccc(n1)Nc1ncc(c2cccnc21)c1cccnc1; Cc
    1cccc(n1)Nc2c3c(cccn3)c(cn2)c4cccnc4; Cc
    1cccc(Nc2ncc(c3cccnc3)c4cccnc24)n1    		 N-(6-methylpyridin-2-yl)-5-(pyridin-3-yl)-1,7-naphthyridin-8-amine
    24838
    JH7
    ZINC000000164499    		 5 C10 H11 N3 O InChI=1S/C10H11N3O/c1-13-
    9(7-10(14)12-13)11-8-5-3-
    2-4-6-8/h2-7,11H,1H3,(H,1
    2,14);
    JAPKWXYUAJYHCE-UHFFFAOYSA-N    		 CN1C(=CC(=O)N1)Nc2ccccc2; c2c(NC=1N(C)NC
    (C=1)=O)cccc2; CN1NC(=O)C=C1Nc2ccccc2    		 1-methyl-5-(phenylamino)-1,2-dihydro-3H-pyrazol-3-one
    24839
    JH8
    CHEMBL4455382    		 1 C22 H20 N4 O InChI=1S/C22H20N4O/c1-25(
    2)22(27)15-26-14-19(12-24
    -26)16-7-9-17(10-8-16)21-
    13-23-11-18-5-3-4-6-20(18
    )21/h3-14H,15H2,1-2H3;
    WULUGQONDYDNKY-UHFFFAOYSA-N    		 CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccc
    cc34; CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cn
    cc4c3cccc4    		 2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-~{N},~{N}-dimethyl-ethanamide
    24840
    JH9    		 6 C27 H27 F2 N2 O6 P InChI=1S/C27H27F2N2O6P/c1
    -2-3-21-14-20(8-13-24(21)
    29)17-30-27(33)25(31-26(3
    2)16-19-4-9-22(28)10-5-19
    )15-18-6-11-23(12-7-18)37
    -38(34,35)36/h2,4-14,25H,
    1,3,15-17H2,(H,30,33)(H,3
    1,32)(H2,34,35,36)/t25-/m
    0/s1;
    YZWKPURPDOLTHG-VWLOTQADSA-N    		 C=CCc1cc(ccc1F)CNC(=O)C(Cc2ccc(cc2)OP(=O
    )(O)O)NC(=O)Cc3ccc(cc3)F; C=CCc1cc(ccc1F
    )CNC(=O)[C@H](Cc2ccc(cc2)OP(=O)(O)O)NC(=
    O)Cc3ccc(cc3)F; O[P](O)(=O)Oc1ccc(C[C@H]
    (NC(=O)Cc2ccc(F)cc2)C(=O)NCc3ccc(F)c(CC=
    C)c3)cc1; O[P](O)(=O)Oc1ccc(C[CH](NC(=O)
    Cc2ccc(F)cc2)C(=O)NCc3ccc(F)c(CC=C)c3)cc
    1    		 [4-[(2~{S})-3-[(4-fluoranyl-3-prop-2-enyl-phenyl)methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate
    24841
    JHA
    CHEMBL1300875
    ZINC000000532170    		 1 C12 H17 Cl N2 InChI=1S/C12H17ClN2/c1-9-
    4-6-15(7-5-9)12-3-2-10(14
    )8-11(12)13/h2-3,8-9H,4-7
    ,14H2,1H3;
    KDGRQSQBUKTTMH-UHFFFAOYSA-N    		 c1cc(c(cc1N)Cl)N2CCC(C)CC2; CC1CCN(CC1)c
    2ccc(cc2Cl)N; CC1CCN(CC1)c2ccc(N)cc2Cl    		 3-chloro-4-(4-methylpiperidin-1-yl)aniline
    24842
    JHB
    CHEMBL2030016
    ZINC000084652193    		 3 C24 H17 Cl F3 N O2 InChI=1S/C24H17ClF3NO2/c1
    -14-22(29-21-13-18(25)8-1
    1-20(21)23(14)30)17-6-2-1
    5(3-7-17)12-16-4-9-19(10-
    5-16)31-24(26,27)28/h2-11
    ,13H,12H2,1H3,(H,29,30);
    GGVLPENGSGQOOU-UHFFFAOYSA-N    		 CC1=C(Nc2cc(ccc2C1=O)Cl)c3ccc(cc3)Cc4ccc
    (cc4)OC(F)(F)F; CC1=C(Nc2cc(Cl)ccc2C1=O)
    c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3    		 7-chloranyl-3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1~{H}-quinolin-4-one
    24843
    JHC    		 1 C26 H29 Cl N6 O2 InChI=1S/C26H29ClN6O2/c1-
    4-18(3)23-16-31(26-30-21-
    15-19(27)7-9-24(21)35-26)
    12-5-13-32(23)25(34)20-14
    -17(2)6-8-22(20)33-28-10-
    11-29-33/h6-11,14-15,18,2
    3H,4-5,12-13,16H2,1-3H3/t
    18-,23+/m0/s1;
    CRLKYMWQHWKXAE-FDDCHVKYSA-N    		 CC[C@H](C)[C@H]1CN(CCCN1C(=O)c2cc(ccc2n3
    nccn3)C)c4nc5cc(ccc5o4)Cl; CC[C@H](C)[C@
    H]1CN(CCCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5
    ccc(Cl)cc5n4; N3(c2oc1c(cc(cc1)Cl)n2)CC(
    C(CC)C)N(CCC3)C(=O)c4c(ccc(c4)C)n5nccn5;
    CC[CH](C)[CH]1CN(CCCN1C(=O)c2cc(C)ccc2n
    3nccn3)c4oc5ccc(Cl)cc5n4; CCC(C)C1CN(CCC
    N1C(=O)c2cc(ccc2n3nccn3)C)c4nc5cc(ccc5o4
    )Cl    		 [(2S)-2-[(2S)-butan-2-yl]-4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone
    24844
    JHD
    ZINC000000392018    		 5 C9 H13 N O2 InChI=1S/C9H13NO2/c1-11-8
    -4-3-7(6-10)5-9(8)12-2/h3
    -5H,6,10H2,1-2H3;
    DIVNUTGTTIRPQA-UHFFFAOYSA-N    		 COc1ccc(cc1OC)CN; COc1c(OC)ccc(CN)c1; CO
    c1ccc(CN)cc1OC    		 1-(3,4-dimethoxyphenyl)methanamine
    24845
    JHE
    CHEMBL2030058
    ZINC000084671236    		 1 C24 H18 F3 N O3 InChI=1S/C24H18F3NO3/c1-1
    5-22(28(30)21-5-3-2-4-20(
    21)23(15)29)18-10-6-16(7-
    11-18)14-17-8-12-19(13-9-
    17)31-24(25,26)27/h2-13,3
    0H,14H2,1H3;
    ZSBSILZBHTWRSX-UHFFFAOYSA-N    		 CC1=C(N(O)c2ccccc2C1=O)c3ccc(Cc4ccc(OC(F
    )(F)F)cc4)cc3; CC1=C(N(c2ccccc2C1=O)O)c3
    ccc(cc3)Cc4ccc(cc4)OC(F)(F)F    		 3-methyl-1-oxidanyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]quinolin-4-one
    24846
    JHF    		 2 C29 H32 F N5 O5 S InChI=1S/C29H32FN5O5S/c1-
    17-28(18(2)40-32-17)19-8-
    10-24-23(14-19)31-29(35(2
    4)21-12-13-33(16-21)41(4,
    37)38)25-6-5-7-27(36)34(2
    5)20-9-11-26(39-3)22(30)1
    5-20/h8-11,14-15,21,25H,5
    -7,12-13,16H2,1-4H3/t21-,
    25+/m1/s1;
    IXWWSEVQKVTANB-BWKNWUBXSA-N    		 Cc1c(c(on1)C)c2ccc3c(c2)nc(n3[C@@H]4CCN(
    C4)S(=O)(=O)C)[C@@H]5CCCC(=O)N5c6ccc(c(c
    6)F)OC; COc1ccc(cc1F)N2[C@@H](CCCC2=O)c3
    nc4cc(ccc4n3[C@@H]5CCN(C5)[S](C)(=O)=O)c
    6c(C)onc6C; COc1ccc(cc1F)N2[CH](CCCC2=O)
    c3nc4cc(ccc4n3[CH]5CCN(C5)[S](C)(=O)=O)c
    6c(C)onc6C; Cc1c(c(on1)C)c2ccc3c(c2)nc(n
    3C4CCN(C4)S(=O)(=O)C)C5CCCC(=O)N5c6ccc(c
    (c6)F)OC    		 (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoranyl-4-methoxy-phenyl)piperidin-2-one
    24847
    JHG
    ZINC000098209048    		 2 C28 H31 F3 N4 O3 S InChI=1S/C28H31F3N4O3S/c2
    9-28(30,31)23-12-8-21(9-1
    3-23)17-34-25-18-33-19-26
    (25)35(16-4-7-20-5-2-1-3-
    6-20)39(37,38)24-14-10-22
    (11-15-24)27(32)36/h1-3,5
    -6,8-15,25-26,33-34H,4,7,
    16-19H2,(H2,32,36)/t25-,2
    6-/m0/s1;
    PREONNALBCMUBU-UIOOFZCWSA-N    		 NC(=O)c1ccc(cc1)[S](=O)(=O)N(CCCc2ccccc2
    )[C@H]3CNC[C@@H]3NCc4ccc(cc4)C(F)(F)F; O
    =S(=O)(N(C2C(NCc1ccc(cc1)C(F)(F)F)CNC2)C
    CCc3ccccc3)c4ccc(C(=O)N)cc4; c1ccc(cc1)C
    CCN(C2CNCC2NCc3ccc(cc3)C(F)(F)F)S(=O)(=O
    )c4ccc(cc4)C(=O)N; NC(=O)c1ccc(cc1)[S](=
    O)(=O)N(CCCc2ccccc2)[CH]3CNC[CH]3NCc4ccc
    (cc4)C(F)(F)F; c1ccc(cc1)CCCN([C@H]2CNC[
    C@@H]2NCc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4cc
    c(cc4)C(=O)N    		 4-{(3-phenylpropyl)[(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide
    24848
    JHH    		 2 C24 H34 O5 InChI=1S/C24H34O5/c1-9-7-
    13-17(21(26)11(3)20(13)25
    )16-12(9)8-14-18(16)19-22
    -10(2)15(28-23(19)27)5-6-
    24(14,4)29-22/h7,10-22,25
    -26H,5-6,8H2,1-4H3/t10-,1
    1+,12+,13-,14-,15+,16+,17
    +,18-,19-,20+,21-,22-,24+
    /m1/s1;
    ABHXDOVMRGJWAK-HQNRQHHRSA-N    		 C[C@@H]1[C@@H]2CC[C@]3([C@@H]4C[C@@H]5[C
    @H]([C@@H]4[C@H]([C@@H]1O3)C(=O)O2)[C@@H
    ]6[C@@H](C=C5C)[C@H]([C@@H]([C@H]6O)C)O)
    C; C[CH]1[CH](O)[CH]2C=C(C)[CH]3C[CH]4[C
    H]([CH]3[CH]2[CH]1O)[CH]5[CH]6O[C]4(C)CC
    [CH](OC5=O)[CH]6C; CC1C2CCC3(C4CC5C(C4C(
    C1O3)C(=O)O2)C6C(C=C5C)C(C(C6O)C)O)C; C[
    C@H]1[C@H](O)[C@@H]2C=C(C)[C@@H]3C[C@@H]
    4[C@H]([C@@H]3[C@H]2[C@@H]1O)[C@@H]5[C@@
    H]6O[C@@]4(C)CC[C@H](OC5=O)[C@H]6C    		 Cyclostreptin
    24849
    JHI    		 4 C12 H15 Cl N4 InChI=1S/C12H15ClN4/c1-8-
    9(2)17-12(14-8)10(7-11(13
    )15-17)16-5-3-4-6-16/h7H,
    3-6H2,1-2H3;
    UBRPLBRZNLYVJJ-UHFFFAOYSA-N    		 Cc1nc2n(nc(Cl)cc2N3CCCC3)c1C; Cc1c(C)nc2
    c(cc(Cl)nn12)N1CCCC1; Cc1c(n2c(n1)c(cc(n
    2)Cl)N3CCCC3)C    		 (4R)-6-chloro-2,3-dimethyl-8-(pyrrolidin-1-yl)imidazo[1,2-b]pyridazine
    24850
    JHJ
    CHEMBL274733
    ZINC000000067722    		 15 C13 H13 N3 O2 InChI=1S/C13H13N3O2/c1-18
    -12-4-2-10(3-5-12)15-13(1
    7)16-11-6-8-14-9-7-11/h2-
    9H,1H3,(H2,14,15,16,17);
    IFKGCTGEAFOLOL-UHFFFAOYSA-N    		 COc1ccc(cc1)NC(=O)Nc2ccncc2; COc1ccc(NC(
    =O)Nc2ccncc2)cc1; C(=O)(Nc1ccncc1)Nc2ccc
    (cc2)OC    		 N-(4-methoxyphenyl)-N'-pyridin-4-ylurea
    24851
    JHK    		 1 C21 H19 N5 O InChI=1S/C21H19N5O/c1-25(
    2)21(27)14-26-13-18(10-24
    -26)15-3-5-16(6-4-15)19-1
    2-23-9-17-7-8-22-11-20(17
    )19/h3-13H,14H2,1-2H3;
    OQOHDKVDMBADIN-UHFFFAOYSA-N    		 CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccn
    cc34; CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cn
    cc4c3cncc4    		 ~{N},~{N}-dimethyl-2-[4-[4-(2,6-naphthyridin-4-yl)phenyl]pyrazol-1-yl]ethanamide
    24852
    JHL
    CHEMBL4785363    		 16 C30 H32 F2 N4 O3 InChI=1S/C30H32F2N4O3/c1-
    17-29(18(2)39-34-17)19-7-
    14-26-25(15-19)33-30(36(2
    6)20-8-11-22(38-3)12-9-20
    )27-5-4-6-28(37)35(27)21-
    10-13-23(31)24(32)16-21/h
    7,10,13-16,20,22,27H,4-6,
    8-9,11-12H2,1-3H3/t20-,22
    -,27-/m0/s1;
    SKDNDJWEBPQKCS-CLHVYKLBSA-N    		 Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)O
    C)[C@@H]5CCCC(=O)N5c6ccc(c(c6)F)F; Cc1c(
    c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5C
    CCC(=O)N5c6ccc(c(c6)F)F; CO[C@@H]1CC[C@H
    ](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@H]
    5CCCC(=O)N5c6ccc(F)c(F)c6; CO[CH]1CC[CH]
    (CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[CH]5CC
    CC(=O)N5c6ccc(F)c(F)c6    		 (6S)-1-[3,4-bis(fluoranyl)phenyl]-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one;
    CCS1477;
    Inobrodib
    24853
    JHM
    ZINC000058650367    		 11 C6 H12 O8 S InChI=1S/C6H12O8S/c7-3-1-
    5(8)14-4(6(3)9)2-13-15(10
    ,11)12/h3-9H,1-2H2,(H,10,
    11,12)/t3-,4-,5+,6+/m1/s1;
    GDISEEDIIABUSR-ZXXMMSQZSA-N    		 C1C(C(C(OC1O)COS(=O)(=O)O)O)O; C1[C@H]([
    C@@H]([C@H](O[C@@H]1O)COS(=O)(=O)O)O)O;
    O[CH]1C[CH](O)[CH](O)[CH](CO[S](O)(=O)=O
    )O1; O=S(=O)(O)OCC1OC(O)CC(O)C1O; O[C@@H
    ]1C[C@@H](O)[C@H](O)[C@@H](CO[S](O)(=O)=
    O)O1    		 2-deoxy-6-O-sulfo-alpha-D-glucopyranose;
    2-deoxy-6-O-sulfo-alpha-D-arabino-hexopyranose;
    2-deoxy-6-O-sulfo-alpha-D-glucose;
    2-deoxy-6-O-sulfo-D-glucose;
    2-deoxy-6-O-sulfo-glucose
    24854
    JHN
    CHEMBL3317856
    DB12134    		 9 C24 H28 N6 O3 InChI=1S/C24H28N6O3/c31-2
    2-4-3-20-24-29(22)15-19(3
    0(24)23(32)13-27-20)14-28
    -7-5-17(6-8-28)25-11-18-1
    0-16-2-1-9-33-21(16)12-26
    -18/h3-4,10,12-13,17,19,2
    5H,1-2,5-9,11,14-15H2/t19
    -/m1/s1;
    PZFAZQUREQIODZ-LJQANCHMSA-N    		 c1c2c(cnc1CNC3CCN(CC3)C[C@@H]4CN5C(=O)C=
    CC6=C5N4C(=O)C=N6)OCCC2; c1c2c(cnc1CNC3C
    CN(CC3)CC4CN5C(=O)C=CC6=C5N4C(=O)C=N6)OC
    CC2; O=C1C=CC2=C3N1C[CH](CN4CCC(CC4)NCc5
    cc6CCCOc6cn5)N3C(=O)C=N2; O=C1C=CC2=C3N1
    C[C@@H](CN4CCC(CC4)NCc5cc6CCCOc6cn5)N3C(
    =O)C=N2    		 (3~{R})-3-[[4-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione
    24855
    JHO
    ZINC000078666733    		 2 C18 H20 N6 O InChI=1S/C18H20N6O/c1-2-1
    7-21-22-18-8-7-16(23-24(1
    7)18)20-13(11-25)9-12-10-
    19-15-6-4-3-5-14(12)15/h3
    -8,10,13,19,25H,2,9,11H2,
    1H3,(H,20,23)/t13-/m0/s1;
    CKLIDLDTHWLCIM-ZDUSSCGKSA-N    		 CCc1nnc2ccc(N[CH](CO)Cc3c[nH]c4ccccc34)n
    n12; CCc1nnc2n1nc(cc2)NC(Cc3c[nH]c4c3ccc
    c4)CO; CCc1nnc2ccc(N[C@H](CO)Cc3c[nH]c4c
    cccc34)nn12; CCc1nnc2n1nc(cc2)N[C@@H](Cc
    3c[nH]c4c3cccc4)CO    		 (2S)-2-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-3-(1H-indol-3-yl)propan-1-ol
    24856
    JHP
    CHEMBL1360349
    ZINC000000467615    		 6 C10 H14 Cl N3 O InChI=1S/C10H14ClN3O/c1-1
    4-6-8(11)9(13-14)10(15)12
    -7-4-2-3-5-7/h6-7H,2-5H2,
    1H3,(H,12,15);
    AEWMHZKRUKXXFH-UHFFFAOYSA-N    		 Cn1cc(c(n1)C(=O)NC2CCCC2)Cl; C2(NC(c1c(c
    n(C)n1)Cl)=O)CCCC2; Cn1cc(Cl)c(n1)C(=O)N
    C2CCCC2    		 4-chloro-N-cyclopentyl-1-methyl-1H-pyrazole-3-carboxamide
    24857
    JHR    		 1 C24 H23 F2 N2 O6 P InChI=1S/C24H23F2N2O6P/c2
    5-19-7-1-17(2-8-19)14-23(
    29)28-22(24(30)27-15-18-3
    -9-20(26)10-4-18)13-16-5-
    11-21(12-6-16)34-35(31,32
    )33/h1-12,22H,13-15H2,(H,
    27,30)(H,28,29)(H2,31,32,
    33)/t22-/m0/s1;
    BALOTWIQBQLNPP-QFIPXVFZSA-N    		 c1cc(ccc1CC(C(=O)NCc2ccc(cc2)F)NC(=O)Cc3
    ccc(cc3)F)OP(=O)(O)O; O[P](O)(=O)Oc1ccc(
    C[CH](NC(=O)Cc2ccc(F)cc2)C(=O)NCc3ccc(F)
    cc3)cc1; c1cc(ccc1C[C@@H](C(=O)NCc2ccc(c
    c2)F)NC(=O)Cc3ccc(cc3)F)OP(=O)(O)O; O[P]
    (O)(=O)Oc1ccc(C[C@H](NC(=O)Cc2ccc(F)cc2)
    C(=O)NCc3ccc(F)cc3)cc1    		 [4-[(2~{S})-2-[2-(4-fluorophenyl)ethanoylamino]-3-[(4-fluorophenyl)methylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate
    24858
    JHS
    ZINC000000209570    		 3 C14 H19 N O2 InChI=1S/C14H19NO2/c1-12(
    16)15-11-14(7-9-17-10-8-1
    4)13-5-3-2-4-6-13/h2-6H,7
    -11H2,1H3,(H,15,16);
    NGIANCGROXYCRZ-UHFFFAOYSA-N    		 C1OCCC(CNC(C)=O)(C1)c2ccccc2; CC(=O)NCC1
    (CCOCC1)c2ccccc2    		 N-[(4-phenyloxan-4-yl)methyl]acetamide
    24859
    JHT
    CHEMBL4096369
    ZINC000584905571    		 5 C19 H22 N4 InChI=1S/C19H22N4/c1-23(2
    )17-5-3-4-14(10-17)12-21-
    13-15-6-7-16-8-9-19(20)22
    -18(16)11-15/h3-11,21H,12
    -13H2,1-2H3,(H2,20,22);
    SOVIURHDFSQRNW-UHFFFAOYSA-N    		 CN(C)c1cccc(c1)CNCc2ccc3ccc(nc3c2)N; CN(
    C)c1cccc(CNCc2ccc3ccc(N)nc3c2)c1    		 7-[[[3-(dimethylamino)phenyl]methylamino]methyl]quinolin-2-amine
    24860
    JHU    		 2 C14 H14 Cl N5 O InChI=1S/C14H14ClN5O/c1-1
    6-12-11-13(19-14(15)18-12
    )20(8-17-11)6-9-2-4-10(7-
    21)5-3-9/h2-5,8,21H,6-7H2
    ,1H3,(H,16,18,19);
    OEZQCNKPEFXLFB-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccc(cc3)CO; CN
    c1nc(Cl)nc2n(Cc3ccc(CO)cc3)cnc12    		 [4-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanol
    24861
    JHV
    CHEMBL1896444
    ZINC000000158735    		 1 C11 H10 Cl N3 InChI=1S/C11H10ClN3/c12-8
    -1-2-11(10(13)7-8)15-9-3-
    5-14-6-4-9/h1-7H,13H2,(H,
    14,15);
    LSMXFIQZRFSQBH-UHFFFAOYSA-N    		 c1(ccncc1)Nc2ccc(cc2N)Cl; c1cc(c(cc1Cl)N
    )Nc2ccncc2; Nc1cc(Cl)ccc1Nc2ccncc2    		 4-chloro-N~1~-(pyridin-4-yl)benzene-1,2-diamine
    24862
    JHW
    CHEMBL4798624    		 4 C17 H12 N4 O S InChI=1S/C17H12N4OS/c22-1
    7-14-12(19-9-21(17)11-3-4
    -11)5-6-13-15(14)23-16(20
    -13)10-2-1-7-18-8-10/h1-2
    ,5-9,11H,3-4H2;
    UZKITQOBTXEXSY-UHFFFAOYSA-N    		 O=C1N(C=Nc2ccc3nc(sc3c12)c4cccnc4)C5CC5;
    c1cc(cnc1)c2nc3ccc4c(c3s2)C(=O)N(C=N4)C
    5CC5    		 8-cyclopropyl-2-pyridin-3-yl-[1,3]thiazolo[5,4-f]quinazolin-9-one
    24863
    JHX    		 4 C18 H20 Cl N5 O2 InChI=1S/C18H20ClN5O2/c1-
    26-18-16(23-14(9-21-18)11
    -2-3-11)17(25)22-13-6-7-2
    4(10-13)15-5-4-12(19)8-20
    -15/h4-5,8-9,11,13H,2-3,6
    -7,10H2,1H3,(H,22,25);
    IZUDNYOYKVEQHC-UHFFFAOYSA-N    		 COc1ncc(nc1C(=O)NC1CCN(C1)c1ncc(Cl)cc1)C
    1CC1; COc1c(nc(cn1)C2CC2)C(=O)NC3CCN(C3)
    c4ccc(cn4)Cl; COc1c(nc(cn1)C2CC2)C(=O)N[
    C@@H]3CCN(C3)c4ccc(cn4)Cl; COc1ncc(nc1C(
    =O)N[CH]2CCN(C2)c3ccc(Cl)cn3)C4CC4; COc1
    ncc(nc1C(=O)N[C@@H]2CCN(C2)c3ccc(Cl)cn3)
    C4CC4    		 N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-methoxypyrazine-2-carboxamide
    24864
    JHY
    CHEMBL4092205    		 6 C10 H7 Cl2 N O4 InChI=1S/C10H7Cl2NO4/c11-
    5-3-7-8(4-6(5)12)17-10(16
    )13(7)2-1-9(14)15/h3-4H,1
    -2H2,(H,14,15);
    MIGAKMWKMLYGJX-UHFFFAOYSA-N    		 c1c2c(cc(c1Cl)Cl)OC(=O)N2CCC(=O)O; OC(=O
    )CCN1C(=O)Oc2cc(Cl)c(Cl)cc12    		 3-(5,6-DICHLORO-2-OXOBENZO[D]OXAZOL-3(2H)-YL)PROPANOIC ACID
    24865
    JHZ
    ZINC000008437097    		 7 C17 H27 N3 O13 P2 InChI=1S/C17H27N3O13P2/c1
    -8-6-20(16(24)19-15(8)23)
    12-4-10(21)11(31-12)7-29-
    34(25,26)33-35(27,28)32-1
    3-5-17(3,18)14(22)9(2)30-
    13/h6,9-13,21H,4-5,7,18H2
    ,1-3H3,(H,25,26)(H,27,28)
    (H,19,23,24)/t9-,10+,11-,
    12-,13-,17+/m1/s1;
    LXNLHPYBLNFMEH-XXXNSVIPSA-N    		 C[CH]1O[CH](C[C](C)(N)C1=O)O[P](O)(=O)O[
    P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(
    =O)NC3=O; C[C@H]1O[C@@H](C[C@](C)(N)C1=O
    )O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[
    C@@H]2O)N3C=C(C)C(=O)NC3=O; CC1C(=O)C(CC
    (O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(
    C(=O)NC3=O)C)O)(C)N; C[C@@H]1C(=O)[C@@](
    C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@
    H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)N;
    O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(O
    P(=O)(OC3OC(C(=O)C(N)(C3)C)C)O)O)C
    24866
    JI0    		 1 C26 H27 F2 N2 O6 P InChI=1S/C26H27F2N2O6P/c1
    -2-20-13-19(7-12-23(20)28
    )16-29-26(32)24(30-25(31)
    15-18-3-8-21(27)9-4-18)14
    -17-5-10-22(11-6-17)36-37
    (33,34)35/h3-13,24H,2,14-
    16H2,1H3,(H,29,32)(H,30,3
    1)(H2,33,34,35)/t24-/m0/s
    1;
    CMSIRRVKRDBENU-DEOSSOPVSA-N    		 CCc1cc(ccc1F)CNC(=O)[C@H](Cc2ccc(cc2)OP(
    =O)(O)O)NC(=O)Cc3ccc(cc3)F; CCc1cc(CNC(=
    O)[CH](Cc2ccc(O[P](O)(O)=O)cc2)NC(=O)Cc3
    ccc(F)cc3)ccc1F; CCc1cc(CNC(=O)[C@H](Cc2
    ccc(O[P](O)(O)=O)cc2)NC(=O)Cc3ccc(F)cc3)
    ccc1F; CCc1cc(ccc1F)CNC(=O)C(Cc2ccc(cc2)
    OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F    		 [4-[(2~{S})-3-[(3-ethyl-4-fluoranyl-phenyl)methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate
    24867
    JI1
    CHEMBL475797
    ZINC000024957128    		 2 C13 H22 N4 O InChI=1S/C13H22N4O/c14-13
    -4-1-3-11(17-13)7-10-8-15
    -9-12(10)16-5-2-6-18/h1,3
    -4,10,12,15-16,18H,2,5-9H
    2,(H2,14,17)/t10-,12+/m0/
    s1;
    SJAGNBCHAAJNEQ-CMPLNLGQSA-N    		 Nc1cccc(C[CH]2CNC[CH]2NCCCO)n1; c1cc(nc(
    c1)N)C[C@H]2CNC[C@H]2NCCCO; n1c(N)cccc1C
    C2CNCC2NCCCO; Nc1cccc(C[C@H]2CNC[C@H]2NC
    CCO)n1; c1cc(nc(c1)N)CC2CNCC2NCCCO    		 3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}amino)propan-1-ol;
    (+-)-3-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-ylamino}propan-1-ol
    24868
    JI2
    CHEMBL510760
    ZINC000024957197    		 4 C12 H21 N5 InChI=1S/C12H21N5/c13-4-5
    -16-11-8-15-7-9(11)6-10-2
    -1-3-12(14)17-10/h1-3,9,1
    1,15-16H,4-8,13H2,(H2,14,
    17)/t9-,11+/m0/s1;
    BETYXZSFUFTOLC-GXSJLCMTSA-N    		 NCCN[CH]1CNC[CH]1Cc2cccc(N)n2; c1cc(nc(c
    1)N)C[C@H]2CNC[C@H]2NCCN; c1cc(nc(c1)N)C
    C2CNCC2NCCN; NCCN[C@@H]1CNC[C@@H]1Cc2ccc
    c(N)n2; n1c(N)cccc1CC2CNCC2NCCN    		 N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine;
    (+-)-N1-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-yl}ethane-1,2-diamine
    24869
    JI3
    CHEMBL474637
    DB08018
    ZINC000039036155    		 4 C20 H28 Cl N5 InChI=1S/C20H28ClN5/c1-14
    -8-18(26-20(22)9-14)10-16
    -12-24-13-19(16)25-7-6-23
    -11-15-2-4-17(21)5-3-15/h
    2-5,8-9,16,19,23-25H,6-7,
    10-13H2,1H3,(H2,22,26)/t1
    6-,19+/m0/s1;
    JDRSQGJWTVRNGM-QFBILLFUSA-N    		 Cc1cc(nc(c1)N)CC2CNCC2NCCNCc3ccc(cc3)Cl;
    Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCc3ccc(Cl)
    cc3)c1; Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2NC
    CNCc3ccc(cc3)Cl; Cc1cc(N)nc(C[C@H]2CNC[C
    @H]2NCCNCc3ccc(Cl)cc3)c1; Clc1ccc(cc1)CN
    CCNC2C(CNC2)Cc3nc(N)cc(c3)C    		 N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRROLIDIN-3-YL}-N'-(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE
    24870
    JI4
    CHEMBL480419
    ZINC000040933970    		 8 C21 H30 F N5 InChI=1S/C21H30FN5/c1-15-
    9-19(27-21(23)10-15)12-17
    -13-25-14-20(17)26-8-7-24
    -6-5-16-3-2-4-18(22)11-16
    /h2-4,9-11,17,20,24-26H,5
    -8,12-14H2,1H3,(H2,23,27)
    /t17-,20+/m0/s1;
    PUOKPLCASUFBAN-FXAWDEMLSA-N    		 Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2NCCNCCc3cc
    cc(c3)F; Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCC
    c3cccc(F)c3)c1; Fc1cccc(c1)CCNCCNC2C(CNC
    2)Cc3nc(N)cc(c3)C; Cc1cc(N)nc(C[C@H]2CNC
    [C@H]2NCCNCCc3cccc(F)c3)c1; Cc1cc(nc(c1)
    N)CC2CNCC2NCCNCCc3cccc(c3)F    		 N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;
    N1-[(3' S,4' S)-4'-((6"-amino-4"-methylpyridin-2"-yl)methyl)pyrrolidin-3'-yl]-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride
    24871
    JI5
    CHEMBL594682
    ZINC000040943285    		 10 C21 H30 F N5 InChI=1S/C21H30FN5/c1-15-
    9-19(27-21(23)10-15)12-17
    -13-25-14-20(17)26-8-7-24
    -6-5-16-3-2-4-18(22)11-16
    /h2-4,9-11,17,20,24-26H,5
    -8,12-14H2,1H3,(H2,23,27)
    /t17-,20+/m1/s1;
    PUOKPLCASUFBAN-XLIONFOSSA-N    		 Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCCc3cccc(F)
    c3)c1; Fc1cccc(c1)CCNCCNC2C(CNC2)Cc3nc(N
    )cc(c3)C; Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H
    ]2NCCNCCc3cccc(c3)F; Cc1cc(N)nc(C[C@@H]2
    CNC[C@@H]2NCCNCCc3cccc(F)c3)c1; Cc1cc(nc
    (c1)N)CC2CNCC2NCCNCCc3cccc(c3)F    		 N-{(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;
    N1-{(3'R,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride
    24872
    JI6    		 1 C11 H11 Cu N O4 InChI=1S/C11H13NO4.Cu/c1-
    7(13)10(11(15)16)12-6-8-4
    -2-3-5-9(8)14;/h2-7,10,13
    -14H,1H3,(H,15,16);/q;+2/
    p-2/b12-6+;/t7-,10+;/m1./
    s1;
    RLMUPHKMYNMLMB-NBDMYRNNSA-L    		 C[C@H]([C@H]1C(=O)O[Cu]2[N]1=Cc3ccccc3O2
    )O; CC(C1C(=O)O[Cu]2[N]1=Cc3ccccc3O2)O;
    C[CH](O)[CH]1N=Cc2ccccc2O[Cu]OC1=O; C[C@
    @H](O)[C@@H]1N=Cc2ccccc2O[Cu]OC1=O    		 (6~{S})-6-[(1~{R})-1-oxidanylethyl]-2,4-dioxa-7$l^{4}-aza-3$l^{3}-cupratricyclo[7.4.0.0^{3,7}]trideca-1(13),7,9,11-tetraen-5-one
    24873
    JI7
    CHEMBL526688
    DB08019
    ZINC000039036704    		 4 C20 H28 Cl N5 InChI=1S/C20H28ClN5/c1-14
    -7-18(26-20(22)8-14)10-16
    -12-24-13-19(16)25-6-5-23
    -11-15-3-2-4-17(21)9-15/h
    2-4,7-9,16,19,23-25H,5-6,
    10-13H2,1H3,(H2,22,26)/t1
    6-,19-/m0/s1;
    VWCMAGONQJHIJZ-LPHOPBHVSA-N    		 Clc1cccc(c1)CNCCNC2C(CNC2)Cc3nc(N)cc(c3)
    C; Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCc3cccc(
    Cl)c3)c1; Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NC
    CNCc3cccc(Cl)c3)c1; Cc1cc(nc(c1)N)CC2CNC
    C2NCCNCc3cccc(c3)Cl; Cc1cc(nc(c1)N)C[C@H
    ]2CNC[C@@H]2NCCNCc3cccc(c3)Cl    		 N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine;
    (+-)-N1-{trans-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-chlorobenzyl)ethane-1,2-diamine
    24874
    JI8    		 4 C22 H23 N8 O3 InChI=1S/C22H23N8O3/c1-29
    -19(15(11-25-29)20(31)24-
    12-18-23-8-10-33-18)21(32
    )27-17-7-9-30-13-16(26-22
    (30)28-17)14-5-3-2-4-6-14
    /h2-7,9,25H,8,10-13H2,1H3
    ,(H,24,31)(H,27,28,32);
    AVVCXVRZOIOIOX-UHFFFAOYSA-N    		 CN1C(=C(CN1)C(=O)NCC2=NCCO2)C(=O)NC3=NC4
    =[N](CC(=N4)c5ccccc5)C=C3; CN1NCC(=C1C(=
    O)Nc2cc[n]3CC(=Nc3n2)c4ccccc4)C(=O)NCC5=
    NCCO5    		 ~{N}4-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-methyl-~{N}3-(2-phenyl-3~{H}-imidazo[1,2-a]pyrimidin-7-yl)-1,5-dihydropyrazole-3,4-dicarboxamide
    24875
    JI9    		 1 C25 H25 F2 N2 O6 P InChI=1S/C25H25F2N2O6P/c1
    -16-12-19(6-11-22(16)27)1
    5-28-25(31)23(29-24(30)14
    -18-2-7-20(26)8-3-18)13-1
    7-4-9-21(10-5-17)35-36(32
    ,33)34/h2-12,23H,13-15H2,
    1H3,(H,28,31)(H,29,30)(H2
    ,32,33,34)/t23-/m0/s1;
    WXCVBJACCVIYCK-QHCPKHFHSA-N    		 Cc1cc(ccc1F)CNC(=O)[C@H](Cc2ccc(cc2)OP(=
    O)(O)O)NC(=O)Cc3ccc(cc3)F; Cc1cc(CNC(=O)
    [CH](Cc2ccc(O[P](O)(O)=O)cc2)NC(=O)Cc3cc
    c(F)cc3)ccc1F; Cc1cc(ccc1F)CNC(=O)C(Cc2c
    cc(cc2)OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F; Cc
    1cc(CNC(=O)[C@H](Cc2ccc(O[P](O)(O)=O)cc2
    )NC(=O)Cc3ccc(F)cc3)ccc1F    		 [4-[(2~{S})-3-[(4-fluoranyl-3-methyl-phenyl)methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate
    24876
    JIA
    CHEMBL3245227
    ZINC000056874745    		 2 C19 H39 N5 O9 InChI=1S/C19H39N5O9/c1-19
    (29)5-30-18(13(28)16(19)2
    4-2)33-15-7(22)3-6(21)14(
    12(15)27)32-17-9(23)11(26
    )10(25)8(4-20)31-17/h6-18
    ,24-29H,3-5,20-23H2,1-2H3
    /t6-,7+,8+,9+,10+,11+,12-
    ,13+,14+,15-,16+,17+,18+,
    19-/m0/s1;
    YQGZDAPJXRYYLX-ZFAMMYHGSA-N    		 CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C(C(
    C(O3)CN)O)O)N)N)N)O; CN[CH]1[CH](O)[CH](
    OC[C]1(C)O)O[CH]2[CH](N)C[CH](N)[CH](O[C
    H]3O[CH](CN)[CH](O)[CH](O)[CH]3N)[CH]2O;
    CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C
    @H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H
    ](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O;
    C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H
    ]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3
    [C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N)
    N)O    		 (2~{R},3~{R},4~{R},5~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(aminomethyl)-3-azany l-4,5-bis(oxidanyl)oxan-2-yl]oxy-4,6-bis(azanyl)-2-oxidanyl-cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;
    JI-20A
    24877
    JIB    		 2 C14 H12 Cl N5 O2 InChI=1S/C14H12ClN5O2/c1-
    16-11-10-12(19-14(15)18-1
    1)20(7-17-10)6-8-2-4-9(5-
    3-8)13(21)22/h2-5,7H,6H2,
    1H3,(H,21,22)(H,16,18,19);
    LLLRKPJCTLQGIS-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccc(cc3)C(=O)O
    ; CNc1nc(Cl)nc2n(Cc3ccc(cc3)C(O)=O)cnc12    		 4-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzoic acid
    24878
    JIC    		 1 C22 H20 N6 O2 InChI=1S/C22H20N6O2/c1-27
    -20(17(12-23-27)21(29)24-
    15-7-8-15)22(30)25-16-9-1
    0-28-13-18(26-19(28)11-16
    )14-5-3-2-4-6-14/h2-6,9-1
    3,15H,7-8H2,1H3,(H,24,29)
    (H,25,30);
    LKUIZRWATPLATP-UHFFFAOYSA-N    		 Cn1c(c(cn1)C(=O)NC2CC2)C(=O)Nc3ccn4cc(nc
    4c3)c5ccccc5; Cn1ncc(C(=O)NC2CC2)c1C(=O)
    Nc3ccn4cc(nc4c3)c5ccccc5; O=C(NC1CC1)c1c
    nn(C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccccc1    		 N~4~-cyclopropyl-1-methyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
    24879
    JIE    		 1 C17 H26 N6 O7 S InChI=1S/C17H26N6O7S/c1-8
    (2)5-9(18)16(26)22-31(27,
    28)29-6-11-13(24)14(25)17
    (30-11)23-7-21-12-10(23)3
    -4-20-15(12)19/h3-4,7-9,1
    1,13-14,17,24-25H,5-6,18H
    2,1-2H3,(H2,19,20)(H,22,2
    6)/t9-,11+,13+,14+,17+/m0
    /s1;
    SLTGASQMUPNMPQ-JHTGIODLSA-N    		 CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O
    [C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nccc23;
    CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C
    @H]([C@H]([C@@H](O1)n2cnc3c2ccnc3N)O)O)N
    ; CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O
    [CH]([CH](O)[CH]1O)n2cnc3c(N)nccc23; CC(
    C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c
    2ccnc3N)O)O)N    		 [(2R,3S,4R,5R)-5-(4-azanylimidazo[4,5-c]pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-[(2S)-2-azanyl-4-methyl-pentanoyl]sulfamate
    24880
    JIF
    ZINC000002584330    		 3 C6 H3 F3 O InChI=1S/C6H3F3O/c7-4-1-3
    (10)2-5(8)6(4)9/h1-2,10H;
    ZRTWIJKGTUGZJY-UHFFFAOYSA-N    		 c1c(cc(c(c1F)F)F)O; Oc1cc(F)c(F)c(F)c1 3,4,5-tris(fluoranyl)phenol
    24881
    JIG    		 4 C19 H18 N4 O S InChI=1S/C19H18N4OS/c1-11
    -9-21-15(12(2)18(11)24-3)
    10-25-19-22-14-7-6-13-5-4
    -8-20-16(13)17(14)23-19/h
    4-9H,10H2,1-3H3,(H,22,23);
    ZWELDPMNGYNELL-UHFFFAOYSA-N    		 Cc1cnc(c(c1OC)C)CSc2[nH]c3c(n2)ccc4c3ncc
    c4; COc1c(C)cnc(CSc2[nH]c3c(ccc4cccnc34)
    n2)c1C; Cc1c(OC)c(C)cnc1CSc1nc2ccc3cccnc
    3c2[NH]1    		 2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-imidazo[4,5-h]quinoline
    24882
    JIH    		 4 C26 H26 Cl F N3 O7 P InChI=1S/C26H26ClFN3O7P/c
    27-15-25(33)30-21-3-1-2-1
    9(12-21)16-29-26(34)23(31
    -24(32)14-18-4-8-20(28)9-
    5-18)13-17-6-10-22(11-7-1
    7)38-39(35,36)37/h1-12,23
    H,13-16H2,(H,29,34)(H,30,
    33)(H,31,32)(H2,35,36,37)
    /t23-/m0/s1;
    WSEFGYSEXKXLRO-QHCPKHFHSA-N    		 O[P](O)(=O)Oc1ccc(C[CH](NC(=O)Cc2ccc(F)c
    c2)C(=O)NCc3cccc(NC(=O)CCl)c3)cc1; c1cc(
    cc(c1)NC(=O)CCl)CNC(=O)[C@H](Cc2ccc(cc2)
    OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F; O[P](O)(=
    O)Oc1ccc(C[C@H](NC(=O)Cc2ccc(F)cc2)C(=O)
    NCc3cccc(NC(=O)CCl)c3)cc1; c1cc(cc(c1)NC
    (=O)CCl)CNC(=O)C(Cc2ccc(cc2)OP(=O)(O)O)N
    C(=O)Cc3ccc(cc3)F    		 [4-[(2~{S})-3-[[3-(2-chloranylethanoylamino)phenyl]methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate
    24883
    JII    		 2 C14 H14 Cl N5 O InChI=1S/C14H14ClN5O/c1-1
    6-12-11-13(19-14(15)18-12
    )20(8-17-11)7-9-4-3-5-10(
    6-9)21-2/h3-6,8H,7H2,1-2H
    3,(H,16,18,19);
    RCMLMKKWOUVRKR-UHFFFAOYSA-N    		 CNc1nc(Cl)nc2n(Cc3cccc(OC)c3)cnc12; CNc1
    c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)OC    		 2-chloranyl-9-[(3-methoxyphenyl)methyl]-~{N}-methyl-purin-6-amine
    24884
    JIJ
    CHEMBL4645765
    ZINC000006505274    		 4 C10 H12 N4 InChI=1S/C10H12N4/c1-2-6-
    14(5-1)10-8-3-4-11-9(8)12
    -7-13-10/h3-4,7H,1-2,5-6H
    2,(H,11,12,13);
    IWEVZVZLDUSNNB-UHFFFAOYSA-N    		 n1cnc(c2cc[NH]c12)N1CCCC1; C1CCN(C1)c2nc
    nc3[nH]ccc23; c1c[nH]c2c1c(ncn2)N3CCCC3    		 4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
    24885
    JIK
    CHEMBL3457881
    ZINC000021966574    		 4 C12 H13 N3 O2 InChI=1S/C12H13N3O2/c16-1
    2(17)9-5-8-7-14-15(11(8)1
    3-6-9)10-3-1-2-4-10/h5-7,
    10H,1-4H2,(H,16,17);
    OJOATUNPRXJFJJ-UHFFFAOYSA-N    		 c1c2cnn(c2ncc1C(=O)O)C3CCCC3; OC(=O)c1cn
    c2n(ncc2c1)C3CCCC3    		 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylic acid
    24886
    JIL
    ZINC000038432789    		 2 C22 H28 N8 O5 S InChI=1S/C22H28N8O5S/c23-
    20-17-21(27-10-26-20)29(1
    1-28-17)22-19(32)18(31)16
    (35-22)9-36-4-3-24-8-14-5
    -12-1-2-15(30(33)34)6-13(
    12)7-25-14/h1-2,6,10-11,1
    4,16,18-19,22,24-25,31-32
    H,3-5,7-9H2,(H2,23,26,27)
    /t14-,16-,18+,19+,22+/m0/
    s1;
    XTRSLZMJUJDRCM-RWAFIUBPSA-N    		 c1cc2c(cc1[N+](=O)[O-])CNC(C2)CNCCSCC3C(
    C(C(O3)n4cnc5c4ncnc5N)O)O; Nc1ncnc2n(cnc
    12)[CH]3O[CH](CSCCNC[CH]4Cc5ccc(cc5CN4)[
    N+]([O-])=O)[CH](O)[CH]3O; c1cc2c(cc1[N+
    ](=O)[O-])CN[C@@H](C2)CNCCSC[C@H]3[C@H](
    [C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O; Nc1n
    cnc2n(cnc12)[C@@H]3O[C@@H](CSCCNC[C@@H]4
    Cc5ccc(cc5CN4)[N+]([O-])=O)[C@@H](O)[C@H
    ]3O; [O-][N+](=O)c1ccc2c(c1)CNC(C2)CNCCS
    CC5OC(n4cnc3c(ncnc34)N)C(O)C5O    		 9-{5-S-[2-({[(3S)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}amino)ethyl]-5-thio-alpha-L-lyxofuranosyl}-9H-purin-6-amine
    24887
    JIM
    ZINC000002015933    		 1 C5 H10 O4 InChI=1S/C5H10O4/c1-4(7)9
    -3-5(8)2-6/h5-6,8H,2-3H2,
    1H3/t5-/m1/s1;
    KMZHZAAOEWVPSE-RXMQYKEDSA-N    		 CC(=O)OCC(CO)O; CC(=O)OC[C@@H](CO)O; CC(
    =O)OC[C@H](O)CO; CC(=O)OC[CH](O)CO    		 (2R)-2,3-dihydroxypropyl acetate;
    (1R)-1-glycerol acetate
    24888
    JIN
    CHEMBL574058
    ZINC000000602675    		 2 C21 H15 Cl2 F N4 O InChI=1S/C21H15Cl2FN4O/c1
    -11-8-13(6-7-17(11)24)26-
    21-25-10-12-9-14(20(29)28
    (2)19(12)27-21)18-15(22)4
    -3-5-16(18)23/h3-10H,1-2H
    3,(H,25,26,27);
    SLCFEJAMCRLYRG-UHFFFAOYSA-N    		 Cc1cc(ccc1F)Nc2ncc3c(n2)N(C(=O)C(=C3)c4c
    (cccc4Cl)Cl)C; CN1C(=O)C(=Cc2cnc(Nc3ccc(
    F)c(C)c3)nc12)c4c(Cl)cccc4Cl; Fc1c(cc(cc
    1)Nc2ncc3c(n2)N(C(=O)C(=C3)c4c(Cl)cccc4C
    l)C)C    		 6-(2,6-DICHLOROPHENYL)-2-[(4-FLUORO-3-METHYLPHENYL)AMINO]-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE;
    PD180970
    24889
    JIP    		 4 C18 H20 N8 InChI=1S/C18H20N8/c1-12-1
    0-19-13(2)17-20-15(22-26(
    12)17)11-24(3)18-21-16(23
    -25(18)4)14-8-6-5-7-9-14/
    h5-10H,11H2,1-4H3;
    MWWCLUMIQIEDRW-UHFFFAOYSA-N    		 CN(Cc1nn2c(C)cnc(C)c2n1)c3nc(nn3C)c4cccc
    c4; Cc1cnc(c2n1nc(n2)CN(C)c3nc(nn3C)c4cc
    ccc4)C; Cn1nc(nc1N(C)Cc1nc2c(C)ncc(C)n2n
    1)c1ccccc1    		 N-{[(4R)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl}-N,1-dimethyl-3-phenyl-1H-1,2,4-triazol-5-amine
    24890
    JIR    		 2 C14 H11 Cl N6 InChI=1S/C14H11ClN6/c1-17
    -12-11-13(20-14(15)19-12)
    21(8-18-11)7-10-4-2-3-9(5
    -10)6-16/h2-5,8H,7H2,1H3,
    (H,17,19,20);
    UCROUMGLMCLSPK-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C#N; C
    Nc1nc(Cl)nc2n(Cc3cccc(c3)C#N)cnc12    		 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzenecarbonitrile
    24891
    JIS
    ZINC000004745467    		 4 C20 H20 N6 InChI=1S/C20H20N6/c1-4-11
    -25(12-5-1)19-18-20(22-14
    -21-19)26(24-23-18)13-16-
    9-6-8-15-7-2-3-10-17(15)1
    6/h2-3,6-10,14H,1,4-5,11-
    13H2;
    VSBRXBZIBAPPKC-UHFFFAOYSA-N    		 C1CCN(CC1)c2ncnc3n(Cc4cccc5ccccc45)nnc23
    ; n1cnc2c(nnn2Cc2cccc3ccccc32)c1N1CCCCC1
    ; c1ccc2c(c1)cccc2Cn3c4c(c(ncn4)N5CCCCC5
    )nn3    		 3-[(naphthalen-1-yl)methyl]-7-(piperidin-1-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
    24892
    JIT    		 1 C7 H13 N O4 InChI=1S/C7H13NO4/c9-1-2-
    3-4(8-3)6(11)7(12)5(2)10/
    h2-12H,1H2/t2-,3+,4+,5+,6
    +,7-/m0/s1;
    GPIFFOGPRPKRHS-IVZITJRKSA-N    		 C(C1C2C(N2)C(C(C1O)O)O)O; OC[CH]1[CH](O)
    [CH](O)[CH](O)[CH]2N[CH]12; OC[C@@H]1[C@
    @H](O)[C@H](O)[C@H](O)[C@@H]2N[C@H]12; C
    ([C@H]1[C@@H]2[C@@H](N2)[C@H]([C@H]([C@@
    H]1O)O)O)O    		 beta-D-manno-configured cyclophellitol aziridine
    24893
    JIV
    CHEMBL3952690    		 4 C16 H21 Cl N8 InChI=1S/C16H21ClN8/c1-10
    -14(17)15-19-12(21-25(15)
    11(2)18-10)6-7-13-20-16(2
    2-23(13)3)24-8-4-5-9-24/h
    4-9H2,1-3H3;
    YVAQHEWFJCNZIR-UHFFFAOYSA-N    		 Cn1nc(nc1CCc1nc2c(Cl)c(C)nc(C)n2n1)N1CCC
    C1; Cc1c(c2nc(nn2c(n1)C)CCc3nc(nn3C)N4CC
    CC4)Cl; Cn1nc(nc1CCc2nn3c(C)nc(C)c(Cl)c3
    n2)N4CCCC4    		 (4S)-8-chloro-5,7-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine
    24894
    JIW    		 1 C7 H15 N O5 InChI=1S/C7H15NO5/c8-3-2(
    1-9)4(10)6(12)7(13)5(3)11
    /h2-7,9-13H,1,8H2/t2-,3+,
    4+,5-,6-,7+/m0/s1;
    SWVTZDDSAFUTKS-DOMFMGKQSA-N    		 C([C@H]1[C@H]([C@@H]([C@H]([C@H]([C@@H]1
    O)O)O)O)N)O; C(C1C(C(C(C(C1O)O)O)O)N)O;
    N[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O
    )[C@H]1CO; N[CH]1[CH](O)[CH](O)[CH](O)[C
    H](O)[CH]1CO    		 beta-D-manno-configured cyclophellitol aziridine, reacted form;
    (1~{R},2~{S},3~{R},4~{S},5~{R},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
    24895
    JIX    		 2 C7 H9 N O5 InChI=1S/C7H9NO5/c8-7(6(1
    1)12)1-13-4-2(3(4)7)5(9)1
    0/h2-4H,1,8H2,(H,9,10)(H,
    11,12)/t2-,3-,4+,7-/m0/s1;
    YASVRZWVUGJELU-NIMDSCNUSA-N    		 N[C]1(CO[CH]2[CH]([CH]12)C(O)=O)C(O)=O;
    N[C@]1(CO[C@@H]2[C@H]([C@H]12)C(O)=O)C(O
    )=O; OC(=O)C1(N)COC2C(C21)C(=O)O; C1C(C2
    C(C2O1)C(=O)O)(C(=O)O)N; C1[C@]([C@H]2[C
    @@H]([C@H]2O1)C(=O)O)(C(=O)O)N    		 (1S,4R,5R,6S)-4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
    24896
    JIY    		 4 C18 H20 N4 O S InChI=1S/C18H20N4OS/c1-10
    -8-20-16(11(2)17(10)23-3)
    9-24-18-21-14-6-12-4-5-19
    -13(12)7-15(14)22-18/h6-8
    ,19H,4-5,9H2,1-3H3,(H,21,
    22);
    WJZVXHZGDYMISX-UHFFFAOYSA-N    		 Cc1cnc(c(c1OC)C)CSc2[nH]c3cc4c(cc3n2)NCC
    4; Cc1c(OC)c(C)cnc1CSc1nc2cc3NCCc3cc2[NH
    ]1; COc1c(C)cnc(CSc2[nH]c3cc4CCNc4cc3n2)
    c1C    		 2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1,5,6,7-tetrahydroimidazo[4,5-f]indole
    24897
    JIZ    		 8 C18 H18 N6 O3 S4 InChI=1S/C18H18N6O3S4/c1-
    7-16-22-10(4-29-16)13(25)
    19-8(2)17-23-12(5-30-17)1
    5(27)21-9(3-28)18-24-11(6
    -31-18)14(26)20-7/h4-9,28
    H,3H2,1-2H3,(H,19,25)(H,2
    0,26)(H,21,27)/t7-,8-,9-/
    m0/s1;
    ZWMLZIGVMMBHAX-CIUDSAMLSA-N    		 C[CH]1NC(=O)c2csc(n2)[CH](C)NC(=O)c3csc(
    n3)[CH](CS)NC(=O)c4csc1n4; C[C@H]1c2nc(c
    s2)C(=O)N[C@H](c3nc(cs3)C(=O)N[C@H](c4nc
    (cs4)C(=O)N1)CS)C; CC1c2nc(cs2)C(=O)NC(c
    3nc(cs3)C(=O)NC(c4nc(cs4)C(=O)N1)CS)C; C
    [C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)c3cs
    c(n3)[C@H](CS)NC(=O)c4csc1n4    		 (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
    24898
    JJ1
    ZINC000098209049    		 1 C27 H52 N4 O5 InChI=1S/C27H52N4O5/c28-1
    8-11-10-15-23(26(35)29-19
    -17-22-13-7-6-8-14-22)31-
    27(36)24(21-33)30-25(34)1
    6-9-4-2-1-3-5-12-20-32/h2
    2-24,32-33H,1-21,28H2,(H,
    29,35)(H,30,34)(H,31,36)/
    t23-,24-/m0/s1;
    WOFDCVFMMXKBIZ-ZEQRLZLVSA-N    		 C1CCC(CC1)CCNC(=O)C(CCCCN)NC(=O)C(CO)NC(
    =O)CCCCCCCCCO; NCCCC[CH](NC(=O)[CH](CO)N
    C(=O)CCCCCCCCCO)C(=O)NCCC1CCCCC1; O=C(NC
    (C(=O)NC(C(=O)NCCC1CCCCC1)CCCCN)CO)CCCCC
    CCCCO; C1CCC(CC1)CCNC(=O)[C@H](CCCCN)NC(
    =O)[C@H](CO)NC(=O)CCCCCCCCCO; NCCCC[C@H]
    (NC(=O)[C@H](CO)NC(=O)CCCCCCCCCO)C(=O)NC
    CC1CCCCC1    		 N-[(1S)-1-{[(1S)-5-AMINO-1-[(2-CYCLOHEXYLETHYL)CARBAMOYL]PENTYL]CARBAMOYL}-2-HYDROXYETHYL]-10-HYDROXYDECANAMIDE
    24899
    JJ2    		 4 C18 H19 Cl2 N3 O InChI=1S/C18H19Cl2N3O/c1-
    21(2)9-10-22-8-6-17-14(18
    (22)24)5-7-23(17)12-13-3-
    4-15(19)16(20)11-13/h3-8,
    11H,9-10,12H2,1-2H3;
    PJFCDRDJURVQPH-UHFFFAOYSA-N    		 CN(C)CCN1C=Cc2n(Cc3ccc(Cl)c(Cl)c3)ccc2C1
    =O; CN(C)CCN1C=Cc2c(ccn2Cc3ccc(c(c3)Cl)C
    l)C1=O    		 1-[(3,4-dichlorophenyl)methyl]-5-[2-(dimethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one
    24900
    JJ3
    CHEMBL236086
    DB08020
    ZINC000006716343    		 4 C20 H22 O4 InChI=1S/C20H22O4/c1-23-1
    1-13-9-15(22)10-18-16-3-2
    -4-17(16)19(24-20(13)18)1
    2-5-7-14(21)8-6-12/h5-10,
    16-17,19,21-22H,2-4,11H2,
    1H3/t16-,17+,19+/m1/s1;
    RHQLNMNKTIOREN-AOIWGVFYSA-N    		 COCc1cc(cc2c1O[C@H]([C@@H]3[C@H]2CCC3)c4
    ccc(cc4)O)O; COCc1cc(cc2c1OC(C3C2CCC3)c4
    ccc(cc4)O)O; COCc1cc(O)cc2[CH]3CCC[CH]3[
    CH](Oc12)c4ccc(O)cc4; Oc1ccc(cc1)C4Oc2c(
    cc(O)cc2C3CCCC34)COC; COCc1cc(O)cc2[C@@H
    ]3CCC[C@@H]3[C@@H](Oc12)c4ccc(O)cc4    		 (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL
    24901
    JJ4
    ZINC000000475038    		 0 C12 H18 N2 O S InChI=1S/C12H18N2OS/c1-9-
    8-13-12(16-9)14-11(15)7-6
    -10-4-2-3-5-10/h8,10H,2-7
    H2,1H3,(H,13,14,15);
    OCHVUIYGDNVFCO-UHFFFAOYSA-N    		 C(C(Nc1ncc(C)s1)=O)CC2CCCC2; Cc1cnc(s1)N
    C(=O)CCC2CCCC2; Cc1sc(NC(=O)CCC2CCCC2)nc
    1    		 3-cyclopentyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide
    24902
    JJ5    		 4 C14 H10 Cl2 N2 O InChI=1S/C14H10Cl2N2O/c15
    -11-2-1-9(7-12(11)16)8-18
    -6-4-10-13(18)3-5-17-14(1
    0)19/h1-2,4-7H,3,8H2;
    GULZPFKZRPRXPF-UHFFFAOYSA-N    		 Clc1ccc(Cn2ccc3C(=O)N=CCc23)cc1Cl; c1cc(
    c(cc1Cn2ccc3c2CC=NC3=O)Cl)Cl    		 1-[(3,4-dichlorophenyl)methyl]-7~{H}-pyrrolo[3,2-c]pyridin-4-one
    24903
    JJ6    		 4 C13 H11 N3 O InChI=1S/C13H11N3O/c17-9-
    10-6-7-16-12(8-10)14-13(1
    5-16)11-4-2-1-3-5-11/h1-8
    ,17H,9H2;
    PIGSUKKNFKKDMJ-UHFFFAOYSA-N    		 c1ccc(cc1)c2nc3cc(ccn3n2)CO; OCc1ccn2nc(
    nc2c1)c3ccccc3; OCc1ccn2nc(nc2c1)c1ccccc
    1    		 [(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanol
    24904
    JJ7
    ZINC000001529114    		 5 C10 H20 N2 O2 InChI=1S/C10H20N2O2/c1-9(
    13)12-6-3-10(4-7-12)11-5-
    8-14-2/h10-11H,3-8H2,1-2H
    3;
    RMJGIXARLGOLGM-UHFFFAOYSA-N    		 CC(N1CCC(CC1)NCCOC)=O; CC(=O)N1CCC(CC1)N
    CCOC; COCCNC1CCN(CC1)C(C)=O    		 1-{4-[(2-methoxyethyl)amino]piperidin-1-yl}ethan-1-one
    24905
    JJ8
    CHEMBL379436
    ZINC000004385934    		 2 C10 H8 Cl2 N2 InChI=1S/C10H8Cl2N2/c11-9
    -2-1-8(5-10(9)12)6-14-4-3
    -13-7-14/h1-5,7H,6H2;
    AYZFQKPOALRPNQ-UHFFFAOYSA-N    		 c1cc(c(cc1Cn2ccnc2)Cl)Cl; Clc1ccc(Cn2ccn
    c2)cc1Cl    		 1-[(3,4-dichlorophenyl)methyl]imidazole
    24906
    JJ9    		 1 C15 H15 N3 O3 S InChI=1S/C15H15N3O3S/c1-1
    0(20)16-6-7-17-14(21)11-2
    -4-12(5-3-11)15-18-13(8-1
    9)9-22-15/h2-5,8-9H,6-7H2
    ,1H3,(H,16,20)(H,17,21);
    RKZUYEHRAHKPLS-UHFFFAOYSA-N    		 CC(=O)NCCNC(=O)c1ccc(cc1)c2scc(C=O)n2; C
    C(=O)NCCNC(=O)c1ccc(cc1)c2nc(cs2)C=O    		 N-(2-acetamidoethyl)-4-(4-methanoyl-1,3-thiazol-2-yl)benzamide
    24907
    JJA
    CHEMBL3589163
    ZINC000219057107    		 2 C28 H26 N4 O5 S InChI=1S/C28H26N4O5S/c1-2
    -17-37-25-14-13-22(28(34)
    32-38(35,36)24-7-4-3-5-8-
    24)18-23(25)19-31-27(33)2
    1-11-9-20(10-12-21)26-29-
    15-6-16-30-26/h3-16,18H,2
    ,17,19H2,1H3,(H,31,33)(H,
    32,34);
    QEJZUENJDZMHGE-UHFFFAOYSA-N    		 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C
    (=O)N[S](=O)(=O)c4ccccc4; CCCOc1ccc(cc1C
    NC(=O)c2ccc(cc2)c3ncccn3)C(=O)NS(=O)(=O)
    c4ccccc4; O=S(=O)(c1ccccc1)NC(=O)c2cc(c(
    OCCC)cc2)CNC(=O)c4ccc(c3ncccn3)cc4    		 N-(phenylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide
    24908
    JJB
    CHEMBL3589241
    ZINC000474607106    		 1 C29 H28 N4 O5 S InChI=1S/C29H28N4O5S/c1-2
    -17-38-26-14-13-24(29(35)
    33-39(36,37)20-21-7-4-3-5
    -8-21)18-25(26)19-32-28(3
    4)23-11-9-22(10-12-23)27-
    30-15-6-16-31-27/h3-16,18
    H,2,17,19-20H2,1H3,(H,32,
    34)(H,33,35);
    JNDTXHSMALXHGN-UHFFFAOYSA-N    		 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C
    (=O)NS(=O)(=O)Cc4ccccc4; CCCOc1ccc(cc1CN
    C(=O)c2ccc(cc2)c3ncccn3)C(=O)N[S](=O)(=O
    )Cc4ccccc4; O=S(=O)(NC(c3cc(CNC(c1ccc(cc
    1)c2ncccn2)=O)c(OCCC)cc3)=O)Cc4ccccc4    		 N-(benzylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide
    24909
    JJC    		 1 C27 H23 Cl N4 O4 InChI=1S/C27H23ClN4O4/c28
    -16-24(33)31-21-10-12-22(
    13-11-21)32(27(35)23-9-5-
    15-36-23)25(20-8-4-14-29-
    18-20)26(34)30-17-19-6-2-
    1-3-7-19/h1-15,18,25H,16-
    17H2,(H,30,34)(H,31,33)/t
    25-/m1/s1;
    YSIFEMHHDRFFOK-RUZDIDTESA-N    		 ClCC(=O)Nc1ccc(cc1)N([C@@H](C(=O)NCc2ccc
    cc2)c3cccnc3)C(=O)c4occc4; c1ccc(cc1)CNC
    (=O)[C@@H](c2cccnc2)N(c3ccc(cc3)NC(=O)CC
    l)C(=O)c4ccco4; O=C(N(C(c1cccnc1)C(=O)NC
    c1ccccc1)c1ccc(NC(=O)CCl)cc1)c1ccco1; c1
    ccc(cc1)CNC(=O)C(c2cccnc2)N(c3ccc(cc3)NC
    (=O)CCl)C(=O)c4ccco4; ClCC(=O)Nc1ccc(cc1
    )N([CH](C(=O)NCc2ccccc2)c3cccnc3)C(=O)c4
    occc4    		 N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(2-chloroacetamido)phenyl]furan-2-carboxamide
    24910
    JJD
    CHEMBL3617969
    ZINC000115645958    		 1 C23 H18 F3 N3 O4 InChI=1S/C23H18F3N3O4/c1-
    13-20(14(2)30)21(16-8-6-1
    5(11-27)7-9-16)28(12-19(3
    1)32)22(33)29(13)18-5-3-4
    -17(10-18)23(24,25)26/h3-
    10,21H,12H2,1-2H3,(H,31,3
    2)/t21-/m1/s1;
    RRKQYMJDNSVFCG-OAQYLSRUSA-N    		 CC(=O)C1=C(C)N(C(=O)N(CC(O)=O)[CH]1c2ccc
    (cc2)C#N)c3cccc(c3)C(F)(F)F; CC1=C(C(N(C
    (=O)N1c2cccc(c2)C(F)(F)F)CC(=O)O)c3ccc(c
    c3)C#N)C(=O)C; CC1=C([C@H](N(C(=O)N1c2cc
    cc(c2)C(F)(F)F)CC(=O)O)c3ccc(cc3)C#N)C(=
    O)C; CC(=O)C1=C(C)N(C(=O)N(CC(O)=O)[C@@H
    ]1c2ccc(cc2)C#N)c3cccc(c3)C(F)(F)F    		 2-[(4R)-4-(4-cyanophenyl)-5-ethanoyl-6-methyl-2-oxidanylidene-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]ethanoic acid
    24911
    JJE
    CHEMBL5077508    		 1 C21 H18 Cl F5 N4 O4 InChI=1S/C21H18ClF5N4O4/c
    1-3-30-17(9-32)29-31(20(3
    0)34)15-8-16(35-10(2)21(2
    5,26)27)11(7-14(15)24)19(
    33)28-18-12(22)5-4-6-13(1
    8)23/h4-8,10,32H,3,9H2,1-
    2H3,(H,28,33)/t10-/m0/s1;
    KNVJMHHAXCPZHF-JTQLQIEISA-N    		 CCN1C(=NN(C1=O)c2cc(c(cc2F)C(=O)Nc3c(ccc
    c3Cl)F)OC(C)C(F)(F)F)CO; CCN1C(=NN(C1=O)
    c2cc(c(cc2F)C(=O)Nc3c(cccc3Cl)F)O[C@@H](
    C)C(F)(F)F)CO; CCN1C(=NN(C1=O)c2cc(O[CH]
    (C)C(F)(F)F)c(cc2F)C(=O)Nc3c(F)cccc3Cl)C
    O; CCN1C(=NN(C1=O)c2cc(O[C@@H](C)C(F)(F)
    F)c(cc2F)C(=O)Nc3c(F)cccc3Cl)CO    		 ~{N}-(2-chloranyl-6-fluoranyl-phenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-5-fluoranyl-2-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-benzamide;
    BAY 2402234
    24912
    JJF
    CHEMBL1450919
    ZINC000000434844    		 4 C13 H15 N3 InChI=1S/C13H15N3/c1-10-1
    3(16-8-4-5-9-16)15-12-7-3
    -2-6-11(12)14-10/h2-3,6-7
    H,4-5,8-9H2,1H3;
    IDVIVWNKKBNROO-UHFFFAOYSA-N    		 Cc1nc2ccccc2nc1N3CCCC3; Cc1nc2ccccc2nc1N
    1CCCC1; Cc1c(nc2ccccc2n1)N3CCCC3    		 2-methyl-3-(pyrrolidin-1-yl)quinoxaline
    24913
    JJG
    ZINC000019811418    		 3 C12 H17 N O S InChI=1S/C12H17NOS/c1-2-4
    -12(5-3-1)15-11-8-13-6-9-
    14-10-7-13/h1-5H,6-11H2;
    QDTNFZGZGSMNCU-UHFFFAOYSA-N    		 c1ccc(cc1)SCCN2CCOCC2; C1CN(CCO1)CCSc2cc
    ccc2; C1COCCN1CCSc2ccccc2    		 4-[2-(phenylsulfanyl)ethyl]morpholine
    24914
    JJH
    CHEMBL3707376
    DB11847    		 0 C29 H29 F2 N3 O8 InChI=1S/C29H29F2N3O8/c30
    -21-10-19-23(33(16-1-2-16
    )13-20(26(19)36)27(37)38)
    11-24(21)32-7-5-29(40,6-8
    -32)15-41-25-4-3-17(9-22(
    25)31)34-12-18(14-35)42-2
    8(34)39/h3-4,9-11,13,16,1
    8,35,40H,1-2,5-8,12,14-15
    H2,(H,37,38)/t18-/m1/s1;
    XWFCFMXQTBGXQW-GOSISDBHSA-N    		 c1cc(c(cc1N2CC(OC2=O)CO)F)OCC3(CCN(CC3)c
    4cc5c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)O; OC
    [CH]1CN(C(=O)O1)c2ccc(OCC3(O)CCN(CC3)c4c
    c5N(C=C(C(O)=O)C(=O)c5cc4F)C6CC6)c(F)c2;
    OC[C@H]1CN(C(=O)O1)c2ccc(OCC3(O)CCN(CC3
    )c4cc5N(C=C(C(O)=O)C(=O)c5cc4F)C6CC6)c(F
    )c2; c1cc(c(cc1N2C[C@@H](OC2=O)CO)F)OCC3
    (CCN(CC3)c4cc5c(cc4F)C(=O)C(=CN5C6CC6)C(
    =O)O)O    		 cadazolid
    24915
    JJI    		 4 C24 H20 N8 O7 S5 InChI=1S/C24H20N8O7S5/c1-
    10-22-28-13(6-40-22)19(33
    )25-11(2)23-29-15(7-41-23
    )21(35)27-16(24-30-14(8-4
    2-24)20(34)26-10)9-43-44-
    18-4-3-12(31(36)37)5-17(1
    8)32(38)39/h3-8,10-11,16H
    ,9H2,1-2H3,(H,25,33)(H,26
    ,34)(H,27,35)/t10-,11-,16
    -/m0/s1;
    MMEXOHZELNPTHF-MMPTUQATSA-N    		 CC1c2nc(cs2)C(=O)NC(c3nc(cs3)C(=O)NC(c4n
    c(cs4)C(=O)N1)CSSc5ccc(cc5[N+](=O)[O-])[
    N+](=O)[O-])C; C[C@@H]1NC(=O)c2csc(n2)[C
    @H](CSSc3ccc(cc3[N+]([O-])=O)[N+]([O-])=
    O)NC(=O)c4csc(n4)[C@H](C)NC(=O)c5csc1n5;
    C[C@H]1c2nc(cs2)C(=O)N[C@H](c3nc(cs3)C(
    =O)N[C@H](c4nc(cs4)C(=O)N1)CSSc5ccc(cc5[
    N+](=O)[O-])[N+](=O)[O-])C; C[CH]1NC(=O)
    c2csc(n2)[CH](CSSc3ccc(cc3[N+]([O-])=O)[
    N+]([O-])=O)NC(=O)c4csc(n4)[CH](C)NC(=O)
    c5csc1n5    		 (4S,11S,18S)-4-[[(2,4-dinitrophenyl)disulfanyl]methyl]-11,18-dimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
    24916
    JJJ
    ZINC000058650369    		 0 C9 H10 N2 O3 S InChI=1S/C9H10N2O3S/c10-7
    (8(12)13)5-15-9(14)6-2-1-
    3-11-4-6/h1-4,7H,5,10H2,(
    H,12,13)/t7-/m0/s1;
    TUTDPGCNTQUCOY-ZETCQYMHSA-N    		 c1cc(cnc1)C(=O)SC[C@@H](C(=O)O)N; N[CH](
    CSC(=O)c1cccnc1)C(O)=O; N[C@@H](CSC(=O)c
    1cccnc1)C(O)=O; O=C(O)C(N)CSC(=O)c1cccnc
    1; c1cc(cnc1)C(=O)SCC(C(=O)O)N    		 S-(pyridin-3-ylcarbonyl)-L-cysteine
    24917
    JJK
    ZINC000058650371    		 0 C9 H12 N2 O3 S InChI=1S/C9H12N2O3S/c10-7
    (8(12)13)5-15-9(14)6-2-1-
    3-11-4-6/h1-4,7,9,14H,5,1
    0H2,(H,12,13)/t7-,9-/m0/s
    1;
    QHZWFSKZAVJVMS-CBAPKCEASA-N    		 N[CH](CS[CH](O)c1cccnc1)C(O)=O; c1cc(cnc
    1)C(O)SCC(C(=O)O)N; c1cc(cnc1)[C@@H](O)S
    C[C@@H](C(=O)O)N; N[C@@H](CS[C@H](O)c1cc
    cnc1)C(O)=O; O=C(O)C(N)CSC(O)c1cccnc1    		 S-[(S)-hydroxy(pyridin-3-yl)methyl]-L-cysteine
    24918
    JJL
    ZINC000058650374    		 0 C10 H14 N2 O4 S InChI=1S/C10H14N2O4S/c1-1
    6-7-2-6(3-12-4-7)10(15)17
    -5-8(11)9(13)14/h2-4,8,10
    ,15H,5,11H2,1H3,(H,13,14)
    /t8-,10-/m0/s1;
    ZARNOYAJRQCTEJ-WPRPVWTQSA-N    		 O=C(O)C(N)CSC(O)c1cncc(OC)c1; COc1cncc(c
    1)[CH](O)SC[CH](N)C(O)=O; COc1cc(cnc1)C(
    O)SCC(C(=O)O)N; COc1cc(cnc1)[C@@H](O)SC[
    C@@H](C(=O)O)N; COc1cncc(c1)[C@@H](O)SC[
    C@H](N)C(O)=O    		 S-[(S)-hydroxy(5-methoxypyridin-3-yl)methyl]-L-cysteine
    24919
    JJM
    CHEMBL1613442
    ZINC000001298979    		 9 C13 H13 N5 InChI=1S/C13H13N5/c1-9-4-
    3-5-10(6-9)17-12-11-7-16-
    18(2)13(11)15-8-14-12/h3-
    8H,1-2H3,(H,14,15,17);
    MLUHWTUFJZKUST-UHFFFAOYSA-N    		 Cc1cccc(c1)Nc2c3cnn(c3ncn2)C; c32c(Nc1cc
    cc(C)c1)ncnc2n(nc3)C; Cn1ncc2c(Nc3cccc(C
    )c3)ncnc12    		 1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    24920
    JJN    		 2 C22 H25 N3 O InChI=1S/C22H25N3O/c1-21(
    11-13-25(2)14-12-21)22-19
    (17-9-5-6-10-18(17)23-22)
    15-7-3-4-8-16(15)20(26)24
    -22/h3-10,19,23H,11-14H2,
    1-2H3,(H,24,26)/t19-,22+/
    m0/s1;
    WUVGOCFGNZMOJI-SIKLNZKXSA-N    		 CN1CCC(C)(CC1)[C]23NC(=O)c4ccccc4[CH]2c5
    ccccc5N3; CC1(CCN(CC1)C)C23C(c4ccccc4C(=
    O)N2)c5ccccc5N3; CC1(CCN(CC1)C)[C@@]23[C
    @@H](c4ccccc4C(=O)N2)c5ccccc5N3; CN1CCC(
    C)(CC1)[C@]23NC(=O)c4ccccc4[C@H]2c5ccccc
    5N3    		 (6~{a}~{R},11~{b}~{S})-6~{a}-(1,4-dimethylpiperidin-4-yl)-7,11~{b}-dihydro-6~{H}-indolo[2,3-c]isoquinolin-5-one
    24921
    JJO    		 1 C27 H23 Cl N4 O4 InChI=1S/C27H23ClN4O4/c28
    -16-24(33)31-21-10-4-11-2
    2(15-21)32(27(35)23-12-6-
    14-36-23)25(20-9-5-13-29-
    18-20)26(34)30-17-19-7-2-
    1-3-8-19/h1-15,18,25H,16-
    17H2,(H,30,34)(H,31,33)/t
    25-/m1/s1;
    ZBCFNEZKHPWOSY-RUZDIDTESA-N    		 c1ccc(cc1)CNC(=O)C(c2cccnc2)N(c3cccc(c3)
    NC(=O)CCl)C(=O)c4ccco4; ClCC(=O)Nc1cccc(
    c1)N([CH](C(=O)NCc2ccccc2)c3cccnc3)C(=O)
    c4occc4; O=C(N(C(c1cccnc1)C(=O)NCc1ccccc
    1)c1cccc(NC(=O)CCl)c1)c1ccco1; ClCC(=O)N
    c1cccc(c1)N([C@@H](C(=O)NCc2ccccc2)c3ccc
    nc3)C(=O)c4occc4; c1ccc(cc1)CNC(=O)[C@@H
    ](c2cccnc2)N(c3cccc(c3)NC(=O)CCl)C(=O)c4
    ccco4    		 N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-[3-(2-chloroacetamido)phenyl]furan-2-carboxamide
    24922
    JJP    		 3 C15 H18 N2 O InChI=1S/C15H18N2O/c1-17-
    13-5-3-2-4-10(13)11-6-9-7
    -12(15(11)17)14(18)8-16-9
    /h2-5,9,12,14,16,18H,6-8H
    2,1H3/t9-,12+,14-/m1/s1;
    QCWXHFWRNWEAIH-LJWDBELGSA-N    		 Cn1c2ccccc2c3c1C4CC(C3)NCC4O; Cn1c2ccccc
    2c3C[C@@H]4C[C@@H]([C@H](O)CN4)c13; c1c2
    c4c(n(C)c2ccc1)C3C(CNC(C3)C4)O; Cn1c2ccc
    cc2c3C[CH]4C[CH]([CH](O)CN4)c13; Cn1c2cc
    ccc2c3c1[C@H]4C[C@@H](C3)NC[C@H]4O    		 (2S,5S,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol
    24923
    JJQ    		 1 C14 H20 N2 InChI=1S/C14H20N2/c1-12(2
    )9-13(3)10-7-5-6-8-11(10)
    15-14(13,4)16-12/h5-8,15-
    16H,9H2,1-4H3/t13-,14-/m0
    /s1;
    DUUDIYIPNBFHFB-KBPBESRZSA-N    		 CC1(CC2(c3ccccc3NC2(N1)C)C)C; CC1(C)C[C]
    2(C)c3ccccc3N[C]2(C)N1; CC1(C)C[C@@]2(C)
    c3ccccc3N[C@@]2(C)N1; C[C@@]12CC(N[C@@]1
    (Nc3c2cccc3)C)(C)C    		 (3~{a}~{R},8~{b}~{S})-2,2,3~{a},8~{b}-tetramethyl-3,4-dihydro-1~{H}-pyrrolo[2,3-b]indole
    24924
    JJR    		 1 C18 H15 N5 O S InChI=1S/C18H15N5OS/c1-11
    -21-16(10-25-11)23-18-17-
    14(5-4-13(9-24)22-17)15(8
    -20-18)12-3-2-6-19-7-12/h
    2-8,10,24H,9H2,1H3,(H,20,
    23);
    BBZLVHAGWDSQFM-UHFFFAOYSA-N    		 Cc1nc(Nc2ncc(c3cccnc3)c3ccc(CO)nc23)cs1;
    Cc1nc(cs1)Nc2c3c(ccc(n3)CO)c(cn2)c4cccn
    c4; Cc1scc(Nc2ncc(c3cccnc3)c4ccc(CO)nc24
    )n1    		 {8-[(2-methyl-1,3-thiazol-4-yl)amino]-5-(pyridin-3-yl)-1,7-naphthyridin-2-yl}methanol
    24925
    JJS
    CHEMBL3617968
    ZINC000115645992    		 1 C20 H15 F3 N4 O2 InChI=1S/C20H15F3N4O2/c1-
    11-17(12(2)28)18(13-6-7-1
    5(9-24)25-10-13)26-19(29)
    27(11)16-5-3-4-14(8-16)20
    (21,22)23/h3-8,10,18H,1-2
    H3,(H,26,29)/t18-/m1/s1;
    PGIVGIFOWOVINL-GOSISDBHSA-N    		 CC(=O)C1=C(C)N(C(=O)N[CH]1c2ccc(nc2)C#N)
    c3cccc(c3)C(F)(F)F; CC1=C(C(NC(=O)N1c2cc
    cc(c2)C(F)(F)F)c3ccc(nc3)C#N)C(=O)C; CC1
    =C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3cc
    c(nc3)C#N)C(=O)C; CC(=O)C1=C(C)N(C(=O)N[
    C@@H]1c2ccc(nc2)C#N)c3cccc(c3)C(F)(F)F    		 5-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile
    24926
    JJT    		 3 C12 H20 N4 O3 InChI=1S/C12H20N4O3/c13-8
    -1-2-10(16(7-8)12(18)19)1
    1(17)15-9-3-5-14-6-4-9/h9
    -10,13-14H,1-7H2,(H,15,17
    )(H,18,19)/t10-/m0/s1;
    ANYQJLWLEZXFBO-JTQLQIEISA-N    		 C1CC(=N)CN([C@@H]1C(=O)NC2CCNCC2)C(=O)O;
    OC(=O)N1CC(=N)CC[CH]1C(=O)NC2CCNCC2; OC
    (=O)N1CC(=N)CC[C@H]1C(=O)NC2CCNCC2; C1CC
    (=N)CN(C1C(=O)NC2CCNCC2)C(=O)O    		 (2~{S})-5-azanylidene-2-(piperidin-4-ylcarbamoyl)piperidine-1-carboxylic acid
    24927
    JJU
    CHEMBL5170406    		 2 C18 H12 F3 N3 O2 InChI=1S/C18H12F3N3O2/c1-
    23-9-14-13-8-10(17(25)26)
    2-7-15(13)24(16(14)22-23)
    12-5-3-11(4-6-12)18(19,20
    )21/h2-9H,1H3,(H,25,26);
    HUSMWXZHQVTDRU-UHFFFAOYSA-N    		 Cn1cc2c3cc(ccc3n(c2n1)c4ccc(cc4)C(F)(F)F
    )C(=O)O; Cn1cc2c3cc(ccc3n(c4ccc(cc4)C(F)
    (F)F)c2n1)C(O)=O    		 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
    24928
    JJV
    CHEMBL3617972
    ZINC000113172125    		 2 C21 H15 F3 N4 O3 S InChI=1S/C21H15F3N4O3S/c1
    -12-17(11-26)19(16-7-6-13
    (10-25)8-18(16)32(2,30)31
    )27-20(29)28(12)15-5-3-4-
    14(9-15)21(22,23)24/h3-9,
    19H,1-2H3,(H,27,29)/t19-/
    m1/s1;
    WQASVWJQEKONLG-LJQANCHMSA-N    		 CC1=C(C(NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc
    (cc3S(=O)(=O)C)C#N)C#N; CC1=C(C#N)[C@H](
    NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3[S](
    C)(=O)=O)C#N; CC1=C([C@H](NC(=O)N1c2cccc
    (c2)C(F)(F)F)c3ccc(cc3S(=O)(=O)C)C#N)C#N
    ; CC1=C(C#N)[CH](NC(=O)N1c2cccc(c2)C(F)(
    F)F)c3ccc(cc3[S](C)(=O)=O)C#N    		 (6S)-6-(4-cyano-2-methylsulfonyl-phenyl)-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile
    24929
    JJW    		 2 C17 H24 N4 O4 InChI=1S/C17H24N4O4/c1-2-
    24-7-8-25-13-5-3-12(4-6-1
    3)14-10-21(20-19-14)11-15
    -17(23)16(22)9-18-15/h3-6
    ,10,15-18,22-23H,2,7-9,11
    H2,1H3/t15-,16+,17-/m0/s1;
    NXQXJVDZMOHAEW-BBWFWOEESA-N    		 CCOCCOc1ccc(cc1)c2cn(nn2)CC3C(C(CN3)O)O;
    CCOCCOc1ccc(cc1)c2cn(C[CH]3NC[CH](O)[CH
    ]3O)nn2; CCOCCOc1ccc(cc1)c2cn(C[C@@H]3NC
    [C@@H](O)[C@H]3O)nn2; CCOCCOc1ccc(cc1)c2
    cn(nn2)C[C@H]3[C@@H]([C@@H](CN3)O)O    		 (2~{S},3~{S},4~{R})-2-[[4-[4-(2-ethoxyethoxy)phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol
    24930
    JJX
    ZINC000263620748    		 1 C29 H29 F3 N6 O2 InChI=1S/C29H29F3N6O2/c1-
    19(2)35-11-13-36(14-12-35
    )26(39)18-37-27(22-9-7-21
    (16-33)8-10-22)25(17-34)2
    0(3)38(28(37)40)24-6-4-5-
    23(15-24)29(30,31)32/h4-1
    0,15,19,27H,11-14,18H2,1-
    3H3/t27-/m1/s1;
    MJSBQGLWAKMDDF-HHHXNRCGSA-N    		 CC(C)N1CCN(CC1)C(=O)CN2[CH](c3ccc(cc3)C#
    N)C(=C(C)N(C2=O)c4cccc(c4)C(F)(F)F)C#N;
    CC1=C([C@H](N(C(=O)N1c2cccc(c2)C(F)(F)F)
    CC(=O)N3CCN(CC3)C(C)C)c4ccc(cc4)C#N)C#N;
    CC1=C(C(N(C(=O)N1c2cccc(c2)C(F)(F)F)CC(
    =O)N3CCN(CC3)C(C)C)c4ccc(cc4)C#N)C#N; CC
    (C)N1CCN(CC1)C(=O)CN2[C@H](c3ccc(cc3)C#N
    )C(=C(C)N(C2=O)c4cccc(c4)C(F)(F)F)C#N    		 (4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
    24931
    JJY
    ZINC000000083459    		 4 C13 H13 N O2 InChI=1S/C13H13NO2/c15-12
    -5-1-3-10-8(12)7-9-11(14-
    10)4-2-6-13(9)16/h7H,1-6H
    2;
    ANTYWKFHKPMJLE-UHFFFAOYSA-N    		 c1c2c(nc3c1C(=O)CCC3)CCCC2=O; O=C1CCCc2n
    c3CCCC(=O)c3cc12; C2CC(c3cc1C(=O)CCCc1nc
    3C2)=O    		 3,4,6,7-tetrahydroacridine-1,8(2H,5H)-dione
    24932
    JJZ
    CHEMBL1084866
    ZINC000003083921    		 2 C25 H20 Cl N3 O2 InChI=1S/C25H20ClN3O2/c26
    -19-8-5-9-20(15-19)28-24(
    30)12-13-25(31)29-27-16-2
    3-21-10-3-1-6-17(21)14-18
    -7-2-4-11-22(18)23/h1-11,
    14-16H,12-13H2,(H,28,30)(
    H,29,31)/b27-16+;
    OJLFRDWWYAPUAJ-JVWAILMASA-N    		 c1ccc2c(c1)cc3ccccc3c2C=NNC(=O)CCC(=O)Nc
    4cccc(c4)Cl; Clc4cc(NC(=O)CCC(=O)N/N=C/c
    3c1ccccc1cc2ccccc23)ccc4; Clc1cccc(NC(=O
    )CCC(=O)NN=Cc2c3ccccc3cc4ccccc24)c1; Clc
    1cccc(NC(=O)CCC(=O)N\N=C\c2c3ccccc3cc4cc
    ccc24)c1    		 4-[2-(anthracen-9-ylmethylidene)hydrazino]-N-(3-chlorophenyl)-4-oxobutanamide
    24933
    JK0    		 2 C27 H31 N3 O3 InChI=1S/C27H31N3O3/c1-27
    (2,3)22-11-13-23(14-12-22
    )30(24(32)15-17-31)25(21-
    10-7-16-28-19-21)26(33)29
    -18-20-8-5-4-6-9-20/h4-14
    ,16,19,25,31H,15,17-18H2,
    1-3H3,(H,29,33)/t25-/m1/s
    1;
    IEQMNFUCIIDFPY-RUZDIDTESA-N    		 CC(C)(C)c1ccc(cc1)N(C(=O)CCO)C(c1cccnc1)
    C(=O)NCc1ccccc1; CC(C)(C)c1ccc(cc1)N([C@
    H](c2cccnc2)C(=O)NCc3ccccc3)C(=O)CCO; CC
    (C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NCc3cc
    ccc3)C(=O)CCO; CC(C)(C)c1ccc(cc1)N([CH](
    C(=O)NCc2ccccc2)c3cccnc3)C(=O)CCO; CC(C)
    (C)c1ccc(cc1)N([C@@H](C(=O)NCc2ccccc2)c3
    cccnc3)C(=O)CCO    		 N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-3-hydroxypropanamide
    24934
    JK1
    CHEMBL1233747
    ZINC000039232470    		 1 C26 H25 N5 O5 InChI=1S/C26H25N5O5/c1-34
    -22-13-19(14-23(35-2)24(2
    2)36-3)28-25(32)17-8-7-11
    -21(12-17)31-16-20(15-27-
    31)30-26(33)29-18-9-5-4-6
    -10-18/h4-16H,1-3H3,(H,28
    ,32)(H2,29,30,33);
    RQEFLPVRZJPIAZ-UHFFFAOYSA-N    		 O=C(Nc1cc(OC)c(OC)c(OC)c1)c2cccc(c2)n3nc
    c(c3)NC(=O)Nc4ccccc4; COc1cc(NC(=O)c2ccc
    c(c2)n3cc(NC(=O)Nc4ccccc4)cn3)cc(OC)c1OC
    ; COc1cc(cc(c1OC)OC)NC(=O)c2cccc(c2)n3cc
    (cn3)NC(=O)Nc4ccccc4    		 3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide;
    3-(4-(3-phenylureido)-1H-pyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
    24935
    JK2
    CHEMBL1233748
    ZINC000039232571    		 1 C29 H25 F N4 O4 InChI=1S/C29H25FN4O4/c1-3
    6-26-15-21(16-27(37-2)28(
    26)38-3)33-29(35)18-7-6-8
    -22(14-18)34-25-12-11-20(
    13-19(25)17-31-34)32-24-1
    0-5-4-9-23(24)30/h4-17,32
    H,1-3H3,(H,33,35);
    GYQLVKWGHKBDMP-UHFFFAOYSA-N    		 Fc1ccccc1Nc2cc3c(cc2)n(nc3)c5cc(C(=O)Nc4
    cc(OC)c(OC)c(OC)c4)ccc5; COc1cc(cc(c1OC)
    OC)NC(=O)c2cccc(c2)n3c4ccc(cc4cn3)Nc5ccc
    cc5F; COc1cc(NC(=O)c2cccc(c2)n3ncc4cc(Nc
    5ccccc5F)ccc34)cc(OC)c1OC    		 3-{5-[(2-fluorophenyl)amino]-1H-indazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide
    24936
    JK3
    CHEMBL1233749
    DB08021
    ZINC000039258074    		 1 C18 H17 Br Cl N3 O2 InChI=1S/C18H17BrClN3O2/c
    1-2-8-22-9-11-23(12-10-22
    )17-13(20)4-3-5-14(17)21-
    18(24)15-6-7-16(19)25-15/
    h1,3-7H,8-12H2,(H,21,24);
    MEFJFXHHHNDHEN-UHFFFAOYSA-N    		 O=C(Nc2cccc(Cl)c2N1CCN(CC#C)CC1)c3oc(Br)
    cc3; C#CCN1CCN(CC1)c2c(cccc2Cl)NC(=O)c3c
    cc(o3)Br; Clc1cccc(NC(=O)c2oc(Br)cc2)c1N
    3CCN(CC3)CC#C    		 5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide
    24937
    JK4
    CHEMBL1824859
    ZINC000072180060    		 2 C21 H26 F4 N4 O InChI=1S/C21H26F4N4O/c1-1
    3-7-15(29-19(26)8-13)9-14
    -10-28-11-18(14)30-6-5-27
    -12-21(24,25)16-3-2-4-17(
    22)20(16)23/h2-4,7-8,14,1
    8,27-28H,5-6,9-12H2,1H3,(
    H2,26,29)/t14-,18+/m1/s1;
    SGDIVHJKRFAKAS-KDOFPFPSSA-N    		 Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F
    )c3cccc(F)c3F)c1; Fc1cccc(c1F)C(F)(F)CNC
    COC2C(CNC2)Cc3nc(N)cc(c3)C; Cc1cc(nc(c1)
    N)CC2CNCC2OCCNCC(c3cccc(c3F)F)(F)F; Cc1c
    c(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3ccc
    c(c3F)F)(F)F; Cc1cc(N)nc(C[CH]2CNC[CH]2O
    CCNCC(F)(F)c3cccc(F)c3F)c1    		 6-{[(3R,4R)-4-(2-{[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    24938
    JK5
    CHEMBL1824858
    ZINC000072180949    		 2 C21 H26 Cl F3 N4 O InChI=1S/C21H26ClF3N4O/c1
    -13-4-18(29-20(26)5-13)6-
    14-10-28-11-19(14)30-3-2-
    27-12-21(24,25)15-7-16(22
    )9-17(23)8-15/h4-5,7-9,14
    ,19,27-28H,2-3,6,10-12H2,
    1H3,(H2,26,29)/t14-,19+/m
    1/s1;
    WCMZHGFWPJYQKM-KUHUBIRLSA-N    		 Fc1cc(cc(Cl)c1)C(F)(F)CNCCOC2C(CNC2)Cc3n
    c(N)cc(c3)C; Cc1cc(nc(c1)N)C[C@@H]2CNC[C
    @@H]2OCCNCC(c3cc(cc(c3)Cl)F)(F)F; Cc1cc(
    N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)c3cc(F)cc
    (Cl)c3)c1; Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2
    OCCNCC(F)(F)c3cc(F)cc(Cl)c3)c1; Cc1cc(nc
    (c1)N)CC2CNCC2OCCNCC(c3cc(cc(c3)Cl)F)(F)
    F    		 6-{[(3R,4R)-4-(2-{[2-(3-chloro-5-fluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    24939
    JK6    		 4 C21 H14 N4 O InChI=1S/C21H14N4O/c1-2-1
    6-7-6-10-18(15-16)25-19(1
    1-13-22-25)21-20(26)12-14
    -24(23-21)17-8-4-3-5-9-17
    /h1,3-15H;
    NWZBOILRLALTAS-UHFFFAOYSA-N    		 O=C1C=CN(N=C1c1ccnn1c1cccc(C#C)c1)c1cccc
    c1; C#Cc1cccc(c1)n2c(ccn2)C3=NN(C=CC3=O)
    c4ccccc4; O=C1C=CN(N=C1c2ccnn2c3cccc(c3)
    C#C)c4ccccc4    		 3-[1-(3-ethynylphenyl)-1H-pyrazol-5-yl]-1-phenylpyridazin-4(1H)-one
    24940
    JK7    		 2 C15 H17 N O3 InChI=1S/C15H17NO3/c17-12
    -11(16-15(18)8-4-3-5-8)13
    -9-6-1-2-7-10(9)14(12)19-
    13/h1-2,6-8,11-14,17H,3-5
    H2,(H,16,18)/t11-,12-,13-
    ,14+/m0/s1;
    NITMPJPGMLLPTI-XDQVBPFNSA-N    		 C4C(C(NC1C(C2c3ccccc3C1O2)O)=O)CC4; c1cc
    c2c(c1)C3C(C(C2O3)O)NC(=O)C4CCC4; c1ccc2
    c(c1)[C@H]3[C@H]([C@@H]([C@@H]2O3)O)NC(=
    O)C4CCC4; O[C@H]1[C@H](NC(=O)C2CCC2)[C@H
    ]3O[C@@H]1c4ccccc34; O[CH]1[CH](NC(=O)C2
    CCC2)[CH]3O[CH]1c4ccccc34    		 N-[(1S,2S,3S,4R)-3-hydroxy-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-2-yl]cyclobutanecarboxamide
    24941
    JK8
    CHEMBL4445556    		 27 C21 H17 Cl N2 O2 InChI=1S/C21H17ClN2O2/c22
    -18-9-5-4-8-16(18)15-10-1
    1-19-17(12-15)21(24-26-19
    )25-20(13-23)14-6-2-1-3-7
    -14/h1-12,20H,13,23H2/t20
    -/m0/s1;
    HHSLFPVGKCXEOG-FQEVSTJZSA-N    		 NC[CH](Oc1noc2ccc(cc12)c3ccccc3Cl)c4cccc
    c4; NC[C@H](Oc1noc2ccc(cc12)c3ccccc3Cl)c
    4ccccc4; c1ccc(cc1)C(CN)Oc2c3cc(ccc3on2)
    c4ccccc4Cl; c1ccc(cc1)[C@H](CN)Oc2c3cc(c
    cc3on2)c4ccccc4Cl    		 (2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine
    24942
    JK9
    ZINC000008632712    		 3 C12 H11 N O InChI=1S/C12H11NO/c1-14-1
    2-4-2-10(3-5-12)11-6-8-13
    -9-7-11/h2-9H,1H3;
    BDXPUDLCSHDVGK-UHFFFAOYSA-N    		 COc1ccc(cc1)c2ccncc2 4-(4-methoxyphenyl)pyridine
    24943
    JKA    		 4 C9 H17 N O4 S InChI=1S/C9H17NO4S/c1-15(
    13,14)10-5-9(12)7-4-6(10)
    2-3-8(7)11/h6-9,11-12H,2-
    5H2,1H3/t6-,7-,8+,9-/m0/s
    1;
    CYNUYWOAYKVYAG-MAUMQABQSA-N    		 C[S](=O)(=O)N1C[CH](O)[CH]2C[CH]1CC[CH]2
    O; C[S](=O)(=O)N1C[C@H](O)[C@H]2C[C@@H]1
    CC[C@H]2O; C1C2C(CN(S(C)(=O)=O)C1CCC2O)O
    ; CS(=O)(=O)N1C[C@@H]([C@H]2C[C@@H]1CC[C
    @H]2O)O; CS(=O)(=O)N1CC(C2CC1CCC2O)O    		 (1S,4R,5S,6R)-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane-4,6-diol
    24944
    JKB
    CHEMBL4460618    		 1 C18 H17 F N4 O5 InChI=1S/C18H17FN4O5/c19-
    14-3-1-13(2-4-14)12-20-7-
    9-21(10-8-20)18(24)16-6-5
    -15(22(25)26)11-17(16)23(
    27)28/h1-6,11H,7-10,12H2;
    ZPXJBWPENHAIHH-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc(C(=O)N2CCN(CC2)Cc3ccc(
    F)cc3)c(c1)[N+]([O-])=O; c1cc(ccc1CN2CCN
    (CC2)C(=O)c3ccc(cc3[N+](=O)[O-])[N+](=O)
    [O-])F    		 (2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
    24945
    JKC
    ZINC000002384791    		 0 C13 H18 N2 O4 InChI=1S/C13H18N2O4/c14-1
    1(12(16)17)7-4-8-15-13(18
    )19-9-10-5-2-1-3-6-10/h1-
    3,5-6,11H,4,7-9,14H2,(H,1
    5,18)(H,16,17)/t11-/m0/s1;
    VULSXQYFUHKBAN-NSHDSACASA-N    		 N[CH](CCCNC(=O)OCc1ccccc1)C(O)=O; c1ccc(
    cc1)COC(=O)NCCCC(C(=O)O)N; c1ccc(cc1)COC
    (=O)NCCC[C@@H](C(=O)O)N; N[C@@H](CCCNC(=
    O)OCc1ccccc1)C(O)=O    		 (2S)-2-azanyl-5-(phenylmethoxycarbonylamino)pentanoic acid
    24946
    JKD    		 4 C24 H34 N12 InChI=1S/C24H34N12/c1-17-
    16-22-26-18(8-9-19-27-23(
    32(2)29-19)34-12-4-5-13-3
    4)31-36(22)21(25-17)11-10
    -20-28-24(33(3)30-20)35-1
    4-6-7-15-35/h16H,4-15H2,1
    -3H3;
    FIEXXJRFFPIQCD-UHFFFAOYSA-N    		 Cn1nc(CCc2nc3cc(C)nc(CCc4nc(N5CCCC5)n(C)
    n4)n3n2)nc1N1CCCC1; Cn1nc(CCc2nn3c(CCc4n
    n(C)c(n4)N5CCCC5)nc(C)cc3n2)nc1N6CCCC6;
    Cc1cc2nc(nn2c(n1)CCc3nc(n(n3)C)N4CCCC4)C
    Cc5nc(n(n5)C)N6CCCC6    		 (4R)-7-methyl-2,5-bis{2-[1-methyl-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine
    24947
    JKE
    CHEMBL119888
    DB14026
    ZINC000000284503    		 4 C7 H6 O2 S InChI=1S/C7H6O2S/c8-7(9)5
    -3-1-2-4-6(5)10/h1-4,10H,
    (H,8,9);
    NBOMNTLFRHMDEZ-UHFFFAOYSA-N    		 OC(=O)c1ccccc1S; c1ccc(c(c1)C(=O)O)S; O=
    C(O)c1ccccc1S    		 2-sulfanylbenzoic acid
    24948
    JKF
    ZINC000049087971    		 4 C28 H22 Cl F2 N3 O2 InChI=1S/C28H22ClF2N3O2/c
    1-33-16-32-15-25(33)28(36
    -3,17-7-10-19(29)11-8-17)
    18-9-12-24-20(13-18)21(14
    -26(35)34(24)2)27-22(30)5
    -4-6-23(27)31/h4-16H,1-3H
    3/t28-/m1/s1;
    KVNUNQVIQXLHFU-MUUNZHRXSA-N    		 Cn1cncc1C(c2ccc(cc2)Cl)(c3ccc4c(c3)C(=CC
    (=O)N4C)c5c(cccc5F)F)OC; CO[C](c1ccc(Cl)
    cc1)(c2ccc3N(C)C(=O)C=C(c3c2)c4c(F)cccc4
    F)c5cncn5C; CO[C@](c1ccc(Cl)cc1)(c2ccc3N
    (C)C(=O)C=C(c3c2)c4c(F)cccc4F)c5cncn5C;
    Cn1cncc1[C@@](c2ccc(cc2)Cl)(c3ccc4c(c3)C
    (=CC(=O)N4C)c5c(cccc5F)F)OC; Clc1ccc(cc1
    )C(OC)(c4ccc2c(C(=CC(=O)N2C)c3c(F)cccc3F
    )c4)c5cncn5C    		 6-[(R)-(4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2(1H)-one
    24949
    JKG
    ZINC000000040682    		 4 C12 H13 N O S InChI=1S/C12H13NOS/c14-11
    -5-3-10(4-6-11)8-13-9-12-
    2-1-7-15-12/h1-7,13-14H,8
    -9H2;
    DIFCPBCZKFGYPB-UHFFFAOYSA-N    		 c1cc(sc1)CNCc2ccc(cc2)O; c2c(CNCc1cccs1)
    ccc(c2)O; Oc1ccc(CNCc2sccc2)cc1    		 4-({[(thiophen-2-yl)methyl]amino}methyl)phenol
    24950
    JKH    		 0 C5 H11 N2 O2 InChI=1S/C5H10N2O2/c6-3-1
    -4(5(8)9)7-2-3/h3-4,7H,1-
    2,6H2,(H,8,9)/p+1/t3-,4-/
    m0/s1;
    SHINASQYHDCLEU-IMJSIDKUSA-O    		 C1C(CNC1C(=O)O)[NH3+]; [NH3+][C@@H]1CN[C
    @@H](C1)C(O)=O; C1[C@@H](CN[C@@H]1C(=O)O
    )[NH3+]; [NH3+][CH]1CN[CH](C1)C(O)=O    		 4-amino-Proline
    24951
    JKI    		 0 C17 H13 Br N2 O2 S InChI=1S/C17H13BrN2O2S/c1
    8-14-7-9-16(10-8-14)23(21
    ,22)20-15-5-3-4-13(12-15)
    17-6-1-2-11-19-17/h1-12,2
    0H;
    FVCLFXCNULYHND-UHFFFAOYSA-N    		 Brc1ccc(cc1)[S](=O)(=O)Nc2cccc(c2)c3cccc
    n3; c1ccnc(c1)c2cccc(c2)NS(=O)(=O)c3ccc(
    cc3)Br    		 4-bromanyl-~{N}-(3-pyridin-2-ylphenyl)benzenesulfonamide
    24952
    JKJ    		 3 C10 H19 N O4 S InChI=1S/C10H19NO4S/c1-15
    -7-9-10(12)5-3-8(4-6-10)1
    1(9)16(2,13)14/h8-9,12H,3
    -7H2,1-2H3/t8-,9-,10-/m1/
    s1;
    OGRJIDMQZAADCN-OPRDCNLKSA-N    		 COC[CH]1N(C2CCC1(O)CC2)[S](C)(=O)=O; COC
    [C@H]1N(C2CCC1(O)CC2)[S](C)(=O)=O; COCC1
    C2(CCC(N1S(=O)(C)=O)CC2)O; COCC1C2(CCC(N
    1S(=O)(=O)C)CC2)O; COC[C@@H]1C2(CCC(N1S(
    =O)(=O)C)CC2)O    		 (1R,3R,4S)-3-(methoxymethyl)-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol
    24953
    JKK
    CHEMBL5173169
    ZINC000083381964    		 2 C9 H12 Cl N O3 S InChI=1S/C9H12ClNO3S/c10-
    9-3-1-2-8(6-9)7-11-4-5-15
    (12,13)14/h1-3,6,11H,4-5,
    7H2,(H,12,13,14);
    YIFAENIIGITJQU-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)CNCCS(=O)(=O)O; O[S](=O)(=
    O)CCNCc1cccc(Cl)c1; Clc1cc(ccc1)CNCCS(=O
    )(=O)O    		 2-[(3-chlorobenzyl)amino]ethanesulfonic acid
    24954
    JKL    		 2 C27 H37 N3 O3 InChI=1S/C27H37N3O3/c1-19
    (31)17-24(32)30(23-14-12-
    21(13-15-23)27(2,3)4)25(2
    0-9-8-16-28-18-20)26(33)2
    9-22-10-6-5-7-11-22/h8-9,
    12-16,18-19,22,25,31H,5-7
    ,10-11,17H2,1-4H3,(H,29,3
    3)/t19-,25-/m1/s1;
    FQCVOMNESMUUJL-KBMIEXCESA-N    		 C[C@H](CC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](
    c2cccnc2)C(=O)NC3CCCCC3)O; CC(C)(C)c1ccc
    (cc1)N(C(=O)CC(C)O)C(c1cccnc1)C(=O)NC1CC
    CCC1; C[CH](O)CC(=O)N([CH](C(=O)NC1CCCCC
    1)c2cccnc2)c3ccc(cc3)C(C)(C)C; C[C@@H](O
    )CC(=O)N([C@@H](C(=O)NC1CCCCC1)c2cccnc2)
    c3ccc(cc3)C(C)(C)C; CC(CC(=O)N(c1ccc(cc1
    )C(C)(C)C)C(c2cccnc2)C(=O)NC3CCCCC3)O    		 (3R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxybutanamide
    24955
    JKM
    ZINC000098209050    		 2 C9 H11 N2 O8 P InChI=1S/C9H11N2O8P/c12-3
    -4-6-7(19-20(15,16)18-6)8
    (17-4)11-2-1-5(13)10-9(11
    )14/h1-2,4,6-8,12H,3H2,(H
    ,15,16)(H,10,13,14)/t4-,6
    -,7+,8+/m1/s1;
    HWDMHJDYMFRXOX-GVYWOMJSSA-N    		 OC[CH]1O[CH]([CH]2O[P](O)(=O)O[CH]12)N3C
    =CC(=O)NC3=O; C1=CN(C(=O)NC1=O)[C@@H]2[C
    @@H]3[C@@H]([C@H](O2)CO)O[P@@](=O)(O3)O;
    OC[C@H]1O[C@@H]([C@H]2O[P](O)(=O)O[C@H]
    12)N3C=CC(=O)NC3=O; O=C1C=CN(C(=O)N1)C2O
    C(C3OP(=O)(O)OC23)CO; C1=CN(C(=O)NC1=O)C
    2C3C(C(O2)CO)OP(=O)(O3)O    		 1-[(2S,3aS,4S,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4( 1H,3H)-dione;
    Uridine 2',3'-cyclophosphate
    24956
    JKN
    CHEMBL4437173    		 1 C17 H14 F2 N2 O2 InChI=1S/C17H14F2N2O2/c1-
    17(2,23)10-5-3-9(4-6-10)1
    5-20-14-12(16(22)21-15)7-
    11(18)8-13(14)19/h3-8,23H
    ,1-2H3,(H,20,21,22);
    FHBYLOWAINBPRJ-UHFFFAOYSA-N    		 CC(C)(c1ccc(cc1)C2=Nc3c(cc(cc3F)F)C(=O)N
    2)O; CC(C)(O)c1ccc(cc1)C2=Nc3c(F)cc(F)cc
    3C(=O)N2    		 6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one
    24957
    JKO
    CHEMBL2180796
    ZINC000068267365    		 5 C23 H22 N6 O3 InChI=1S/C23H22N6O3/c1-27
    -21(18(14-24-27)23(31)28-
    9-11-32-12-10-28)22(30)25
    -17-7-8-29-15-19(26-20(29
    )13-17)16-5-3-2-4-6-16/h2
    -8,13-15H,9-12H2,1H3,(H,2
    5,30);
    YWXZEIPVVSJGRV-UHFFFAOYSA-N    		 Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3ccn4cc(nc
    4c3)c5ccccc5; Cn1c(c(cn1)C(=O)N2CCOCC2)C
    (=O)Nc3ccn4cc(nc4c3)c5ccccc5; O=C(c1cnn(
    C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccccc1)N1CCOC
    C1    		 1-methyl-4-(morpholine-4-carbonyl)-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
    24958
    JKP
    CHEMBL2447891
    ZINC000000163244    		 1 C6 H3 Cl2 N O2 InChI=1S/C6H3Cl2NO2/c7-4-
    1-3(6(10)11)2-5(8)9-4/h1-
    2H,(H,10,11);
    SQSYNRCXIZHKAI-UHFFFAOYSA-N    		 OC(=O)c1cc(Cl)nc(Cl)c1; OC(c1cc(nc(c1)Cl
    )Cl)=O; c1c(cc(nc1Cl)Cl)C(=O)O    		 2,6-dichloropyridine-4-carboxylic acid
    24959
    JKQ
    CHEMBL4450405    		 1 C19 H18 N4 O2 S InChI=1S/C19H18N4O2S/c1-3
    -14-15(12-4-5-13-11(8-12)
    6-7-20-13)16-17(23-10(2)1
    9(24)25)21-9-22-18(16)26-
    14/h4-10,20H,3H2,1-2H3,(H
    ,24,25)(H,21,22,23)/t10-/
    m1/s1;
    QOISOOHIVJLDFS-SNVBAGLBSA-N    		 CCc1c(c2c(ncnc2s1)NC(C)C(=O)O)c3ccc4c(c3
    )cc[nH]4; CCc1sc2ncnc(N[CH](C)C(O)=O)c2c
    1c3ccc4[nH]ccc4c3; CCc1sc2ncnc(N[C@H](C)
    C(O)=O)c2c1c3ccc4[nH]ccc4c3; CCc1c(c2c(n
    cnc2s1)N[C@H](C)C(=O)O)c3ccc4c(c3)cc[nH]
    4    		 (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
    24960
    JKR    		 0 C29 H34 O11 P2 InChI=1S/C29H34O11P2/c30-
    26-12-1-9-23-22(26)8-2-13
    -27(23)36-17-6-20-39-42(3
    3,34)40-21-7-18-37-29-15-
    4-10-24-25(29)11-3-14-28(
    24)35-16-5-19-38-41(31)32
    /h1-4,8-15,30-32H,5-7,16-
    21H2,(H,33,34);
    ZWBSUQKVIPHNOV-UHFFFAOYSA-N    		 c1cc2c(cccc2OCCCOP(=O)(O)OCCCOc3cccc4c3c
    ccc4OCCCOP(O)O)c(c1)O; OP(O)OCCCOc1cccc2
    c(OCCCO[P](O)(=O)OCCCOc3cccc4c(O)cccc34)
    cccc12    		 3-[5-[3-bis(oxidanyl)phosphanyloxypropoxy]naphthalen-1-yl]oxypropyl 3-(5-oxidanylnaphthalen-1-yl)oxypropyl hydrogen phosphate
    24961
    JKS
    ZINC000012370480    		 1 C10 H11 N3 InChI=1S/C10H11N3/c11-7-9
    -3-4-10(8-12-9)13-5-1-2-6
    -13/h3-4,8H,1-2,5-6H2;
    WBEGYGZFOINKIL-UHFFFAOYSA-N    		 N#Cc1ccc(cn1)N2CCCC2; c1cc(ncc1N2CCCC2)C
    #N; C1CCCN1c2ccc(C#N)nc2    		 5-(pyrrolidin-1-yl)pyridine-2-carbonitrile
    24962
    JKT
    ZINC000098209051    		 1 C28 H41 N7 O5 InChI=1S/C28H41N7O5/c1-28
    (2,3)40-27(39)30-16-20-17
    -35(32-31-20)21-15-23(26(
    38)33-14-8-12-22(33)25(29
    )37)34(18-21)24(36)13-7-1
    1-19-9-5-4-6-10-19/h4-6,9
    -10,17,21-23,25,37H,7-8,1
    1-16,18,29H2,1-3H3,(H,30,
    39)/t21-,22-,23-,25+/m0/s
    1;
    MVZCEONBTBQGTK-KELBGUDLSA-N    		 O=C(OC(C)(C)C)NCc1nnn(c1)C4CN(C(=O)CCCc2
    ccccc2)C(C(=O)N3C(C(O)N)CCC3)C4; CC(C)(C
    )OC(=O)NCc1cn(nn1)C2CC(N(C2)C(=O)CCCc3cc
    ccc3)C(=O)N4CCCC4C(N)O; CC(C)(C)OC(=O)NC
    c1cn(nn1)[CH]2C[CH](N(C2)C(=O)CCCc3ccccc
    3)C(=O)N4CCC[CH]4[CH](N)O; CC(C)(C)OC(=O
    )NCc1cn(nn1)[C@H]2C[C@H](N(C2)C(=O)CCCc3
    ccccc3)C(=O)N4CCC[C@H]4[C@H](N)O    		 tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-[azanyl(oxidanyl)methyl]pyrrolidin-1-yl]carbonyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl]-1,2,3-triazol-4-yl]methyl]carbamate
    24963
    JKU    		 1 C31 H33 N9 O8 InChI=1S/C31H33N9O8/c32-3
    0-39-25-24(28(44)40-30)34
    -15-22(37-25)26(42)35-16-
    23(41)36-21(14-18-8-3-1-4
    -9-18)27(43)38-20(29(45)4
    6)12-7-13-33-31(47)48-17-
    19-10-5-2-6-11-19/h1-6,8-
    11,15,20-21H,7,12-14,16-1
    7H2,(H,33,47)(H,35,42)(H,
    36,41)(H,38,43)(H,45,46)(
    H3,32,37,39,40,44)/t20-,2
    1-/m0/s1;
    QOJLCYQYXRRJPT-SFTDATJTSA-N    		 c1ccc(cc1)C[C@@H](C(=O)N[C@@H](CCCNC(=O)
    OCc2ccccc2)C(=O)O)NC(=O)CNC(=O)c3cnc4c(n
    3)N=C(NC4=O)N; NC1=Nc2nc(cnc2C(=O)N1)C(=
    O)NCC(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CCCN
    C(=O)OCc4ccccc4)C(O)=O; c1ccc(cc1)CC(C(=
    O)NC(CCCNC(=O)OCc2ccccc2)C(=O)O)NC(=O)CN
    C(=O)c3cnc4c(n3)N=C(NC4=O)N; NC1=Nc2nc(c
    nc2C(=O)N1)C(=O)NCC(=O)N[C@@H](Cc3ccccc3
    )C(=O)N[C@@H](CCCNC(=O)OCc4ccccc4)C(O)=O    		 (2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
    24964
    JKV
    CHEMBL1778132
    ZINC000004674335    		 0 C9 H8 Cl N3 InChI=1S/C9H8ClN3/c10-7-3
    -1-6(2-4-7)8-5-9(11)13-12
    -8/h1-5H,(H3,11,12,13);
    XQPBZIITFQHIDI-UHFFFAOYSA-N    		 Nc1[nH]nc(c1)c2ccc(Cl)cc2; c1cc(ccc1c2cc
    ([nH]n2)N)Cl; c1(Cl)ccc(cc1)c2cc(N)nn2    		 3-(4-chlorophenyl)-1H-pyrazol-5-amine
    24965
    JKW    		 1 C21 H23 F3 N4 O2 S2 InChI=1S/C21H23F3N4O2S2/c
    1-28-8-6-13(7-9-28)11-25-
    20-27-18(29)17(32-20)10-1
    5-12-31-19(26-15)14-2-4-1
    6(5-3-14)30-21(22,23)24/h
    2-5,12-13,32H,6-11H2,1H3,
    (H,25,27,29);
    IOLWBWFVDOMCKD-UHFFFAOYSA-N    		 CN1CCC(CC1)CNC2=NC(=O)C(=S2)Cc3csc(n3)c4
    ccc(cc4)OC(F)(F)F; CN1CCC(CC1)CNC2=NC(=O
    )C(=[SH]2)Cc3csc(n3)c4ccc(OC(F)(F)F)cc4    		 2-[(1-methylpiperidin-4-yl)methylamino]-5-[[2-[4-(trifluoromethyloxy)phenyl]-1,3-thiazol-4-yl]methyl]-1,3-thiazol-4-one
    24966
    JKX
    ZINC000020246930    		 3 C10 H11 F N2 O InChI=1S/C10H11FN2O/c11-9
    -2-1-3-10(12-9)13-6-4-8(1
    4)5-7-13/h1-3H,4-7H2;
    VDABBWFIBCXQRU-UHFFFAOYSA-N    		 c1cc(nc(c1)F)N2CCC(=O)CC2; Fc1nc(ccc1)N1
    CCC(=O)CC1; Fc1cccc(n1)N2CCC(=O)CC2    		 1-(6-fluoropyridin-2-yl)piperidin-4-one
    24967
    JKY
    ZINC000000093426    		 3 C8 H10 Cl N O2 S InChI=1S/C8H10ClNO2S/c1-1
    3(11,12)10-6-7-2-4-8(9)5-
    3-7/h2-5,10H,6H2,1H3;
    CRYRIYLKDDYXOB-UHFFFAOYSA-N    		 C[S](=O)(=O)NCc1ccc(Cl)cc1; c1(ccc(cc1)C
    NS(C)(=O)=O)Cl; CS(=O)(=O)NCc1ccc(cc1)Cl    		 N-[(4-chlorophenyl)methyl]methanesulfonamide
    24968
    JKZ
    CHEMBL1233750
    ZINC000058638834    		 1 C9 H8 F3 N O InChI=1S/C9H8F3NO/c10-9(1
    1,12)6-4-8(14)13-7-3-1-2-
    5(6)7/h4H,1-3H2,(H,13,14);
    GSJGKNLMGQIWJH-UHFFFAOYSA-N    		 FC(F)(F)C1=CC(=O)NC2=C1CCC2; FC(F)(F)C=1
    C2=C(NC(=O)C=1)CCC2; C1CC2=C(C1)NC(=O)C=
    C2C(F)(F)F    		 4-(trifluoromethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one
    24969
    JL0    		 0 C43 H43 N4 O21 P3 InChI=1S/C43H43N4O21P3/c4
    8-18-5-23-68-71(62,63)67-
    22-4-17-47-42(55)30-12-10
    -28-34-29(11-13-31(35(30)
    34)43(47)56)41(54)46(40(2
    8)53)16-3-21-66-70(60,61)
    65-20-2-15-45-38(51)26-8-
    6-24-32-25(7-9-27(33(26)3
    2)39(45)52)37(50)44(36(24
    )49)14-1-19-64-69(57,58)5
    9/h6-13,48H,1-5,14-23H2,(
    H,60,61)(H,62,63)(H2,57,5
    8,59);
    FXOSPEYPRQTGKA-UHFFFAOYSA-N    		 c1cc2c3c(ccc4c3c1C(=O)N(C4=O)CCCOP(=O)(O
    )O)C(=O)N(C2=O)CCCOP(=O)(O)OCCCN5C(=O)c6
    ccc7c8c6c(ccc8C(=O)N(C7=O)CCCOP(=O)(O)OC
    CCO)C5=O; OCCCO[P](O)(=O)OCCCN1C(=O)c2cc
    c3C(=O)N(CCCO[P](O)(=O)OCCCN4C(=O)c5ccc6
    C(=O)N(CCCO[P](O)(O)=O)C(=O)c7ccc(C4=O)c
    5c67)C(=O)c8ccc(C1=O)c2c38    		 3-[13-methyl-5,7,12,14-tetrakis(oxidanylidene)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl 3-[5,7,12,14-tetrakis(oxidanylidene)-13-(3-oxidanylpropyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]propyl hydrogen phosphate
    24970
    JL1
    CHEMBL1625667
    ZINC000000131927    		 2 C13 H11 N O2 S InChI=1S/C13H11NO2S/c1-9-
    4-6-10(7-5-9)17-12-11(13(
    15)16)3-2-8-14-12/h2-8H,1
    H3,(H,15,16);
    VEZNUKVMXCLWMM-UHFFFAOYSA-N    		 Cc1ccc(cc1)Sc2c(cccn2)C(=O)O; Cc1ccc(Sc2
    ncccc2C(O)=O)cc1; c2cnc(Sc1ccc(cc1)C)c(C
    (=O)O)c2    		 2-[(4-methylphenyl)sulfanyl]pyridine-3-carboxylic acid
    24971
    JL2
    CHEMBL206524    		 1 C24 H23 N5 O3 InChI=1S/C24H23N5O3/c1-30
    -20-13-18(14-21(31-2)22(2
    0)32-3)27-24-26-15-17-9-1
    1-29(23(17)28-24)19-8-4-6
    -16(12-19)7-5-10-25/h4,6,
    8-9,11-15H,5,7H2,1-3H3,(H
    ,26,27,28);
    KKVZKYOBQGDKIB-UHFFFAOYSA-N    		 COc1cc(cc(c1OC)OC)Nc2ncc3ccn(c3n2)c4cccc
    (c4)CCC#N; COc1cc(Nc2ncc3ccn(c4cccc(CCC#
    N)c4)c3n2)cc(OC)c1OC    		 3-[3-[2-[(3,4,5-trimethoxyphenyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile
    24972
    JL3    		 24 C35 H70 N O8 P InChI=1S/C35H70NO8P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    3-25-27-34(37)41-31-33(32
    -43-45(39,40)42-30-29-36)
    44-35(38)28-26-24-22-20-1
    8-16-14-12-10-8-6-4-2/h33
    H,3-32,36H2,1-2H3,(H,39,4
    0)/t33-/m1/s1;
    SKVKIGSFTGVBOX-MGBGTMOVSA-N    		 CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC
    N)OC(=O)CCCCCCCCCCCCCC; CCCCCCCCCCCCCCC(
    =O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC
    CC; CCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=
    O)OCCN)OC(=O)CCCCCCCCCCCCCC; CCCCCCCCCCC
    CCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)C
    CCCCCCCCCCCCC    		 [(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-pentadecanoyloxy-propyl] pentadecanoate;
    1,2-Dipentadecanoyl-sn-glycero-3-phosphoethanolamine;
    PE(15:0/15:0)
    24973
    JL4
    ZINC000000158867    		 2 C9 H7 N O2 S2 InChI=1S/C9H7NO2S2/c1-5-1
    0-6(4-13-5)7-2-3-8(14-7)9
    (11)12/h2-4H,1H3,(H,11,12
    );
    AEDWMWQOFJYAGN-UHFFFAOYSA-N    		 Cc1nc(cs1)c2ccc(s2)C(=O)O; Cc1scc(n1)c2s
    c(cc2)C(O)=O; c2(ccc(c1nc(C)sc1)s2)C(=O)
    O    		 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxylic acid
    24974
    JL5
    CHEMBL4537357    		 1 C29 H31 Cl N4 O4 S InChI=1S/C29H31ClN4O4S/c1
    -4-22-23(19-15-20(26(35)2
    5(30)17(19)2)34-12-10-33(
    3)11-13-34)24-27(31-16-32
    -28(24)39-22)38-21(29(36)
    37)14-18-8-6-5-7-9-18/h5-
    9,15-16,21,35H,4,10-14H2,
    1-3H3,(H,36,37)/t21-/m1/s
    1;
    OZKTZQZOQQOTJP-OAQYLSRUSA-N    		 CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1
    c4cc(N5CCN(C)CC5)c(O)c(Cl)c4C; CCc1c(c2c
    (ncnc2s1)OC(Cc3ccccc3)C(=O)O)c4cc(c(c(c4
    C)Cl)O)N5CCN(CC5)C; CCc1sc2ncnc(O[CH](Cc
    3ccccc3)C(O)=O)c2c1c4cc(N5CCN(C)CC5)c(O)
    c(Cl)c4C; CCc1c(c2c(ncnc2s1)O[C@H](Cc3cc
    ccc3)C(=O)O)c4cc(c(c(c4C)Cl)O)N5CCN(CC5)
    C    		 (2~{R})-2-[5-[3-chloranyl-2-methyl-5-(4-methylpiperazin-1-yl)-4-oxidanyl-phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid
    24975
    JL6    		 3 C22 H23 N7 O InChI=1S/C22H23N7O/c30-22
    (27-16-8-10-29(13-16)20-3
    -1-2-9-25-20)21-19(26-17-
    11-23-14-24-12-17)7-6-18(
    28-21)15-4-5-15/h1-3,6-7,
    9,11-12,14-16,26H,4-5,8,1
    0,13H2,(H,27,30)/t16-/m1/
    s1;
    MBCVUFONUVANNW-MRXNPFEDSA-N    		 O=C(N[C@@H]1CCN(C1)c2ccccn2)c3nc(ccc3Nc4
    cncnc4)C5CC5; O=C(N[CH]1CCN(C1)c2ccccn2)
    c3nc(ccc3Nc4cncnc4)C5CC5; c1ccnc(c1)N2CC
    C(C2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5; c
    1ccnc(c1)N2CC[C@H](C2)NC(=O)c3c(ccc(n3)C
    4CC4)Nc5cncnc5; O=C(NC1CCN(C1)c1ncccc1)c
    1nc(ccc1Nc1cncnc1)C1CC1    		 6-cyclopropyl-N-[(3R)-1-(pyridin-2-yl)pyrrolidin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    24976
    JL7
    ZINC000002563893    		 2 C11 H6 F3 N O2 S InChI=1S/C11H6F3NO2S/c12-
    11(13,14)7-3-1-6(2-4-7)9-
    15-8(5-18-9)10(16)17/h1-5
    H,(H,16,17);
    NFDUVSSDGPDOLR-UHFFFAOYSA-N    		 c1cc(ccc1c2nc(cs2)C(=O)O)C(F)(F)F; c1cc(
    ccc1c2scc(C(=O)O)n2)C(F)(F)F; OC(=O)c1cs
    c(n1)c2ccc(cc2)C(F)(F)F    		 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
    24977
    JL8
    CHEMBL4515048    		 2 C24 H21 Cl N2 O4 S InChI=1S/C24H21ClN2O4S/c1
    -3-18-19(15-9-10-16(28)21
    (25)13(15)2)20-22(26-12-2
    7-23(20)32-18)31-17(24(29
    )30)11-14-7-5-4-6-8-14/h4
    -10,12,17,28H,3,11H2,1-2H
    3,(H,29,30)/t17-/m1/s1;
    RVYMEZGWKUJBHP-QGZVFWFLSA-N    		 CCc1c(c2c(ncnc2s1)OC(Cc3ccccc3)C(=O)O)c4
    ccc(c(c4C)Cl)O; CCc1sc2ncnc(O[C@H](Cc3cc
    ccc3)C(O)=O)c2c1c4ccc(O)c(Cl)c4C; CCc1sc
    2ncnc(O[CH](Cc3ccccc3)C(O)=O)c2c1c4ccc(O
    )c(Cl)c4C; CCc1c(c2c(ncnc2s1)O[C@H](Cc3c
    cccc3)C(=O)O)c4ccc(c(c4C)Cl)O    		 (2~{R})-2-[5-(3-chloranyl-2-methyl-4-oxidanyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid
    24978
    JL9
    CHEMBL3593715
    ZINC000072341821    		 2 C18 H23 N5 O InChI=1S/C18H23N5O/c24-17
    -15-3-1-2-4-16(15)20-18(2
    1-17)23-11-9-22(10-12-23)
    13-14-5-7-19-8-6-14/h5-8H
    ,1-4,9-13H2,(H,20,21,24);
    NZSKSXWSNJEOQY-UHFFFAOYSA-N    		 c1cnccc1CN2CCN(CC2)C3=NC4=C(CCCC4)C(=O)N
    3; O=C1NC(=NC2=C1CCCC2)N3CCN(CC3)Cc4ccnc
    c4    		 2-(4-((pyridin-4-yl)methyl)piperazin-1-yl)-3,4,5,6,7,8-hexahydroquinazolin-4-one
    24979
    JLA
    CHEMBL1500396
    ZINC000000239446    		 1 C12 H15 N O2 InChI=1S/C12H15NO2/c14-12
    (15)10-4-6-11(7-5-10)13-8
    -2-1-3-9-13/h4-7H,1-3,8-9
    H2,(H,14,15);
    DGJNUESQBVPXAY-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)O)N2CCCCC2; C1CCN(CC1)c2cc
    c(C(=O)O)cc2; OC(=O)c1ccc(cc1)N2CCCCC2    		 4-(piperidin-1-yl)benzoic acid
    24980
    JLB
    CHEMBL4529278    		 1 C19 H17 N3 O3 S InChI=1S/C19H17N3O3S/c1-3
    -14-15(12-4-5-13-11(8-12)
    6-7-20-13)16-17(25-10(2)1
    9(23)24)21-9-22-18(16)26-
    14/h4-10,20H,3H2,1-2H3,(H
    ,23,24)/t10-/m1/s1;
    WBVIAMZVXIOLIK-SNVBAGLBSA-N    		 CCc1c(c2c(ncnc2s1)OC(C)C(=O)O)c3ccc4c(c3
    )cc[nH]4; CCc1sc2ncnc(O[CH](C)C(O)=O)c2c
    1c3ccc4[nH]ccc4c3; CCc1c(c2c(ncnc2s1)O[C
    @H](C)C(=O)O)c3ccc4c(c3)cc[nH]4; CCc1sc2
    ncnc(O[C@H](C)C(O)=O)c2c1c3ccc4[nH]ccc4c
    3    		 (2~{R})-2-[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
    24981
    JLC    		 1 C17 H14 N6 O InChI=1S/C17H14N6O/c1-22-
    11-13(10-19-22)20-17(24)1
    5-9-14(12-5-3-2-4-6-12)21
    -16-7-8-18-23(15)16/h2-11
    H,1H3,(H,20,24);
    BGOUSPIMCWXCLA-UHFFFAOYSA-N    		 Cn1cc(cn1)NC(=O)c2cc(nc3n2ncc3)c4ccccc4;
    Cn1cc(NC(=O)c2cc(nc3ccnn23)c4ccccc4)cn1    		 ~{N}-(1-methylpyrazol-4-yl)-5-phenyl-pyrazolo[1,5-a]pyrimidine-7-carboxamide
    24982
    JLD
    CHEMBL4971536
    ZINC000002529787    		 1 C13 H18 F N O InChI=1S/C13H18FNO/c1-15-
    7-6-13(11(8-15)9-16)10-2-
    4-12(14)5-3-10/h2-5,11,13
    ,16H,6-9H2,1H3/t11-,13-/m
    0/s1;
    CXRHUYYZISIIMT-AAEUAGOBSA-N    		 CN1CC[C@H]([C@@H](C1)CO)c2ccc(cc2)F; CN1
    CC[CH]([CH](CO)C1)c2ccc(F)cc2; c2(C1CCN(
    C)CC1CO)ccc(cc2)F; CN1CC[C@H]([C@H](CO)C
    1)c2ccc(F)cc2; CN1CCC(C(C1)CO)c2ccc(cc2)
    F    		 [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol
    24983
    JLE
    CHEMBL4436725    		 4 C25 H22 N4 O2 S InChI=1S/C25H22N4O2S/c1-2
    -20-21(17-9-6-10-18-16(17
    )11-12-26-18)22-23(27-14-
    28-24(22)32-20)29-19(25(3
    0)31)13-15-7-4-3-5-8-15/h
    3-12,14,19,26H,2,13H2,1H3
    ,(H,30,31)(H,27,28,29)/t1
    9-/m1/s1;
    IZDAFHXFYWJQKU-LJQANCHMSA-N    		 CCc1sc2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c
    4cccc5[nH]ccc45; CCc1c(c2c(ncnc2s1)N[C@H
    ](Cc3ccccc3)C(=O)O)c4cccc5c4cc[nH]5; CCc
    1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1c4c
    ccc5[nH]ccc45; CCc1c(c2c(ncnc2s1)NC(Cc3c
    cccc3)C(=O)O)c4cccc5c4cc[nH]5    		 (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
    24984
    JLG
    CHEMBL1426654
    ZINC000000158692    		 5 C8 H5 N O2 S2 InChI=1S/C8H5NO2S2/c10-8(
    11)5-4-13-7(9-5)6-2-1-3-1
    2-6/h1-4H,(H,10,11);
    FGKCNTGJZXHKFJ-UHFFFAOYSA-N    		 c2c(c1scc(C(=O)O)n1)scc2; OC(=O)c1csc(n1
    )c2sccc2; c1cc(sc1)c2nc(cs2)C(=O)O    		 2-(thiophen-2-yl)-1,3-thiazole-4-carboxylic acid
    24985
    JLH
    CHEMBL4472351    		 1 C31 H35 Cl N4 O4 S InChI=1S/C31H35ClN4O4S/c1
    -4-25-26(22-10-11-23(28(3
    2)20(22)2)39-17-16-36-14-
    12-35(3)13-15-36)27-29(33
    -19-34-30(27)41-25)40-24(
    31(37)38)18-21-8-6-5-7-9-
    21/h5-11,19,24H,4,12-18H2
    ,1-3H3,(H,37,38)/t24-/m1/
    s1;
    ORTDLNZBBWXSKF-XMMPIXPASA-N    		 CCc1sc2ncnc(O[CH](Cc3ccccc3)C(O)=O)c2c1c
    4ccc(OCCN5CCN(C)CC5)c(Cl)c4C; CCc1sc2ncn
    c(O[C@H](Cc3ccccc3)C(O)=O)c2c1c4ccc(OCCN
    5CCN(C)CC5)c(Cl)c4C; CCc1c(c2c(ncnc2s1)O
    C(Cc3ccccc3)C(=O)O)c4ccc(c(c4C)Cl)OCCN5C
    CN(CC5)C; CCc1c(c2c(ncnc2s1)O[C@H](Cc3cc
    ccc3)C(=O)O)c4ccc(c(c4C)Cl)OCCN5CCN(CC5)
    C    		 (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid
    24986
    JLI    		 4 C18 H14 N6 O3 InChI=1S/C18H14N6O3/c1-23
    -15(12(9-19-23)17(26)27)1
    6(25)21-14-7-8-24-10-13(2
    0-18(24)22-14)11-5-3-2-4-
    6-11/h2-10H,1H3,(H,26,27)
    (H,20,21,22,25);
    KHJRVZTUYGBHAC-UHFFFAOYSA-N    		 Cn1c(c(cn1)C(=O)O)C(=O)Nc2ccn3cc(nc3n2)c
    4ccccc4; Cn1ncc(C(O)=O)c1C(=O)Nc2ccn3cc(
    nc3n2)c4ccccc4; OC(=O)c1cnn(C)c1C(=O)Nc1
    ccn2cc(nc2n1)c1ccccc1    		 1-methyl-5-{[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]carbamoyl}-1H-pyrazole-4-carboxylic acid
    24987
    JLJ
    CHEMBL384065
    ZINC000035010620    		 1 C17 H18 N4 O2 InChI=1S/C17H18N4O2/c1-12
    (2)7-9-23-15-10-14(5-4-13
    (15)11-18)20-17-19-8-6-16
    (21-17)22-3/h4-8,10H,9H2,
    1-3H3,(H,19,20,21);
    VFPQRVJYEMSZLR-UHFFFAOYSA-N    		 COc1ccnc(Nc2ccc(C#N)c(OCC=C(C)C)c2)n1; C
    C(=CCOc1cc(ccc1C#N)Nc2nccc(n2)OC)C; N#Cc
    1ccc(cc1OC\C=C(/C)C)Nc2nc(OC)ccn2    		 4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en-1-yl)oxy]benzonitrile
    24988
    JLK
    CHEMBL4458675    		 1 C24 H23 N3 O2 S InChI=1S/C24H23N3O2S/c1-3
    -19-20(17-12-8-7-9-15(17)
    2)21-22(25-14-26-23(21)30
    -19)27-18(24(28)29)13-16-
    10-5-4-6-11-16/h4-12,14,1
    8H,3,13H2,1-2H3,(H,28,29)
    (H,25,26,27)/t18-/m1/s1;
    BJYZTAWEBOABQO-GOSISDBHSA-N    		 CCc1sc2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c
    4ccccc4C; CCc1c(c2c(ncnc2s1)NC(Cc3ccccc3
    )C(=O)O)c4ccccc4C; CCc1sc2ncnc(N[C@H](Cc
    3ccccc3)C(O)=O)c2c1c4ccccc4C; CCc1c(c2c(
    ncnc2s1)N[C@H](Cc3ccccc3)C(=O)O)c4ccccc4
    C    		 (2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
    24989
    JLL    		 4 C48 H60 N12 O12 S4 InChI=1S/C48H60N12O12S4/c
    61-41(7-3-1-5-39-43-35(21
    -73-39)57-47(65)59-43)55-
    37(23-75(67,68)69)45(63)4
    9-19-29-31-13-9-25(51-31)
    17-27-11-15-33(53-27)30(3
    4-16-12-28(54-34)18-26-10
    -14-32(29)52-26)20-50-46(
    64)38(24-76(70,71)72)56-4
    2(62)8-4-2-6-40-44-36(22-
    74-40)58-48(66)60-44/h9-1
    8,25,31,35-40,43-44,51,54
    H,1-8,19-24H2,(H,49,63)(H
    ,50,64)(H,55,61)(H,56,62)
    (H2,57,59,65)(H2,58,60,66
    )(H,67,68,69)(H,70,71,72)
    /b27-17-,28-18-,32-29-,34
    -30-/t25-,31+,35+,36+,37+
    ,38+,39+,40+,43+,44+/m1/s
    1;
    GOHRVMOEJJKEAR-NBUULTOJSA-N    		 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)N[C@@H
    ](CS(=O)(=O)O)C(=O)NC/C/3=C/4\C=CC(=N4)/
    C=C\5/C=C/C(=C(/C6=N/C(=C\[C@H]7C=C[C@@H
    ]3N7)/C=C6)\CNC(=O)[C@H](CS(=O)(=O)O)NC(
    =O)CCCC[C@H]8[C@@H]9[C@H](CS8)NC(=O)N9)/
    N5)NC(=O)N2; C1C2C(C(S1)CCCCC(=O)NC(CS(=
    O)(=O)O)C(=O)NCC3=C4C=CC(=N4)C=C5C=CC(=C
    (C6=NC(=CC7C=CC3N7)C=C6)CNC(=O)C(CS(=O)(
    =O)O)NC(=O)CCCCC8C9C(CS8)NC(=O)N9)N5)NC(
    =O)N2; O[S](=O)(=O)C[CH](NC(=O)CCCC[CH]1
    SC[CH]2NC(=O)N[CH]12)C(=O)NCC3=C4C=CC(=N
    4)C=C5NC(=C(CNC(=O)[CH](C[S](O)(=O)=O)NC
    (=O)CCCC[CH]6SC[CH]7NC(=O)N[CH]67)C8=NC(
    =C[CH]9N[CH]3C=C9)C=C8)C=C5; O[S](=O)(=O
    )C[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)
    N[C@H]12)C(=O)NC/C3=C/4C=CC(=N/4)\C=C5/N
    \C(=C(CNC(=O)[C@H](C[S](O)(=O)=O)NC(=O)C
    CCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67)/C8=NC
    (=C\[C@@H]9N[C@H]3C=C9)/C=C8)C=C5    		 (2R)-2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[[(5Z,10Z,14Z,19Z)-15-[[[(2R)-2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-sulfo-propanoyl]amino]methyl]-1,4,21,23-tetrahydroporphyrin-5-yl]methylamino]-3-oxidanylidene-propane-1-sulfonic acid;
    Iron-Porphyrin
    24990
    JLM
    ZINC000000107768    		 3 C10 H8 O3 InChI=1S/C10H8O3/c1-6-7-4
    -2-3-5-8(7)13-9(6)10(11)1
    2/h2-5H,1H3,(H,11,12);
    YMZTUCZCQMQFMK-UHFFFAOYSA-N    		 c12c(C)c(C(O)=O)oc1cccc2; Cc1c(oc2ccccc1
    2)C(O)=O; Cc1c2ccccc2oc1C(=O)O    		 3-methyl-1-benzofuran-2-carboxylic acid
    24991
    JLN
    ZINC000098209052    		 2 C10 H14 N3 O10 P InChI=1S/C10H14N3O10P/c14
    -3-12-8-5(10(17)18)11-2-1
    3(8)9-7(16)6(15)4(23-9)1-
    22-24(19,20)21/h2-4,6-7,9
    ,15-16H,1H2,(H,12,14)(H,1
    7,18)(H2,19,20,21)/t4-,6-
    ,7-,9-/m1/s1;
    UEBVPQPUWAADHX-FJGDRVTGSA-N    		 c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)NC=O
    )C(=O)O; c1nc(c(n1[C@H]2[C@@H]([C@@H]([C
    @H](O2)COP(=O)(O)O)O)O)NC=O)C(=O)O; O[CH
    ]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc(
    C(O)=O)c2NC=O; O[C@H]1[C@@H](O)[C@@H](O[
    C@@H]1CO[P](O)(O)=O)n2cnc(C(O)=O)c2NC=O    		 5-(FORMYLAMINO)-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID
    24992
    JLO    		 2 C18 H21 N O InChI=1S/C18H21NO/c1-14(8
    -11-20)6-7-15-12-16-4-2-9
    -19-10-3-5-17(13-15)18(16
    )19/h6-8,11-13H,2-5,9-10H
    2,1H3/b7-6+,14-8+;
    LJFLJZQWTCHPOI-MDVYSFJGSA-N    		 CC(=CC=O)C=Cc1cc2c3c(c1)CCCN3CCC2; CC(=C
    C=O)C=Cc1cc2CCCN3CCCc(c1)c23; CC(=C/C=O)
    \C=C\c1cc2CCCN3CCCc(c1)c23; c13cc(cc2c1N
    (CCC2)CCC3)[C@H]=C/C(C)=C/C=O; C/C(=C\C=
    O)/C=C/c1cc2c3c(c1)CCCN3CCC2    		 (2E,4E)-3-methyl-5-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)penta-2,4-dienal
    24993
    JLP    		 0 C14 H21 N3 O4 InChI=1S/C14H21N3O4/c1-9-
    13(19)11(10(8-18)6-17-9)7
    -16-5-3-2-4-12(15)14(20)2
    1/h6-7,12,18-19H,2-5,8,15
    H2,1H3,(H,20,21)/b16-7+/t
    12-/m0/s1;
    HTUZUUIBHXGHPK-QFULYMJESA-N    		 Cc1ncc(CO)c(C=NCCCC[C@H](N)C(O)=O)c1O; C
    c1ncc(CO)c(C=NCCCC[CH](N)C(O)=O)c1O; Cc1
    c(c(c(cn1)CO)/C=N/CCCC[C@@H](C(=O)O)N)O;
    Cc1c(c(c(cn1)CO)C=NCCCCC(C(=O)O)N)O    		 (2S)-2-azanyl-6-[E-[5-(hydroxymethyl)-2-methyl-3-oxidanyl-pyridin-4-yl]methylideneamino]hexanoic acid
    24994
    JLQ    		 6 C35 H70 N O8 P InChI=1S/C35H70NO8P/c1-3-
    5-7-9-11-13-15-16-18-19-2
    1-23-25-27-34(37)41-31-33
    (32-43-45(39,40)42-30-29-
    36)44-35(38)28-26-24-22-2
    0-17-14-12-10-8-6-4-2/h33
    H,3-32,36H2,1-2H3,(H,39,4
    0)/t33-/m1/s1;
    MMLCPRRXWWDUCM-MGBGTMOVSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O
    CCN)OC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCCCCC
    C(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC
    CCC; CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O
    )(=O)OCCN)OC(=O)CCCCCCCCCCCCC; CCCCCCCCC
    CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)
    CCCCCCCCCCCCC    		 [(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-tetradecanoyloxy-propyl] hexadecanoate;
    1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphoethanolamine;
    PE(16:0/14:0)
    24995
    JLR    		 4 C24 H15 F3 N4 O2 InChI=1S/C24H15F3N4O2/c25
    -24(26,27)33-18-8-4-7-17(
    15-18)30-14-12-22(32)23(2
    9-30)21-11-13-28-31(21)20
    -10-3-6-16-5-1-2-9-19(16)
    20/h1-15H;
    NIQZPERINOHQPA-UHFFFAOYSA-N    		 FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccn
    n3c4cccc5ccccc45; FC(F)(F)Oc1cccc(c1)N1C
    =CC(=O)C(=N1)c1ccnn1c1cccc2ccccc12; c1cc
    c2c(c1)cccc2n3c(ccn3)C4=NN(C=CC4=O)c5ccc
    c(c5)OC(F)(F)F    		 3-[1-(naphthalen-1-yl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
    24996
    JLS
    ZINC000098209053    		 6 C48 H93 N O9 InChI=1S/C48H93NO9/c1-3-5
    -7-9-11-13-15-17-18-19-20
    -21-22-23-24-25-27-29-31-
    33-35-37-43(52)49-40(39-5
    7-48-47(56)46(55)45(54)42
    (38-50)58-48)44(53)41(51)
    36-34-32-30-28-26-16-14-1
    2-10-8-6-4-2/h17-18,40-42
    ,44-48,50-51,53-56H,3-16,
    19-39H2,1-2H3,(H,49,52)/b
    18-17-/t40-,41+,42+,44-,4
    5-,46-,47+,48-/m0/s1;
    QMLKBWVXCMTWOZ-WWHSRKRPSA-N    		 CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)
    O)O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O)O;
    CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO
    [C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)
    NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC; O=C(NC
    (COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCC
    CCCCC)CCCCCCCCCCCCC\C=C/CCCCCCCC; CCCCCC
    CCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H
    ]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CC
    CCCCCCCCCCC/C=C\CCCCCCCC)O)O; CCCCCCCCCC
    CCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[
    CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCCCCCCCC
    =CCCCCCCCC    		 (15Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]tetracos-15-enamide;
    PBS-44
    24997
    JLT    		 2 C8 H18 O10 P2 InChI=1S/C8H18O10P2/c9-6-
    4(1-2-19(12,13)14)18-5(3-
    20(15,16)17)7(10)8(6)11/h
    4-11H,1-3H2,(H2,12,13,14)
    (H2,15,16,17)/t4-,5+,6-,7
    +,8+/m0/s1;
    BSBIMNCSLGLJLO-BZCSJUTBSA-N    		 C(CP(=O)(O)O)[C@H]1[C@@H]([C@H]([C@@H]([
    C@H](O1)CP(=O)(O)O)O)O)O; O[CH]1[CH](O)[
    CH](CC[P](O)(O)=O)O[CH](C[P](O)(O)=O)[CH
    ]1O; O[C@@H]1[C@@H](O)[C@H](CC[P](O)(O)=
    O)O[C@H](C[P](O)(O)=O)[C@H]1O; C(CP(=O)(
    O)O)C1C(C(C(C(O1)CP(=O)(O)O)O)O)O    		 3,7-anhydro-1,2,8-trideoxy-1,8-diphosphono-D-glycero-D-gulo-octitol;
    [(2~{S},3~{S},4~{R},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-(2-phosphonoethyl)oxan-2-yl]methylphosphonic acid
    24998
    JLU    		 2 C21 H25 F N10 O10 P2 InChI=1S/C21H25FN10O10P2/
    c22-12-15-11(40-20(12)32-
    7-27-13-16(23)25-5-26-17(
    13)32)4-39-43(34,35)41-10
    -2-9(1-8(10)3-38-44(36,37
    )42-15)31-6-28-14-18(31)2
    9-21(24)30-19(14)33/h5-12
    ,15,20H,1-4H2,(H,34,35)(H
    ,36,37)(H2,23,25,26)(H3,2
    4,29,30,33)/t8-,9-,10+,11
    -,12-,15-,20-/m1/s1;
    MBBQTFXWIHOYHK-HRPBTLETSA-N    		 NC1=NC(=O)c2ncn([CH]3C[CH]4CO[P](O)(=O)O
    [CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]
    4C3)n6cnc7c(N)ncnc67)c2N1; NC1=NC(=O)c2n
    cn([C@@H]3C[C@@H]4CO[P](O)(=O)O[C@H]5[C@
    @H](F)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4
    C3)n6cnc7c(N)ncnc67)c2N1; c1nc(c2c(n1)n(
    cn2)C3C(C4C(O3)COP(=O)(OC5CC(CC5COP(=O)(
    O4)O)n6cnc7c6NC(=NC7=O)N)O)F)N; c1nc(c2c
    (n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO
    P(=O)(O[C@H]5C[C@@H](C[C@@H]5COP(=O)(O4)
    O)n6cnc7c6NC(=NC7=O)N)O)F)N    		 9-[(1~{S},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R})-8-(6-aminopurin-9-yl)-9-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]-2-azanyl-3~{H}-purin-6-one
    24999
    JLV
    ZINC000005412926    		 1 C8 H16 N2 S InChI=1S/C8H16N2S/c1-9-8(
    11)10-7-5-3-2-4-6-7/h7H,2
    -6H2,1H3,(H2,9,10,11);
    PRAZUYSYQSKVQL-UHFFFAOYSA-N    		 CNC(=S)NC1CCCCC1; C1CCCC(NC(NC)=S)C1 N-cyclohexyl-N'-methylthiourea
    25000
    JLW    		 1 C22 H29 N5 O5 S InChI=1S/C22H29N5O5S/c1-1
    2-8-10-14(17(28)16(12)21(
    29)27(6)7)23-19-20(26-33(
    30,31)25-19)24-18(22(3,4)
    5)15-11-9-13(2)32-15/h8-1
    1,18,28H,1-7H3,(H,23,25)(
    H,24,26)/t18-/m0/s1;
    MAYXLCLBDVEYAL-SFHVURJKSA-N    		 CN(C)C(=O)c1c(C)ccc(NC2=N[S](=O)(=O)N=C2
    N[CH](c3oc(C)cc3)C(C)(C)C)c1O; CN(C)C(=O
    )c1c(C)ccc(NC2=N[S](=O)(=O)N=C2N[C@@H](c
    3oc(C)cc3)C(C)(C)C)c1O; Cc1ccc(c(c1C(=O)
    N(C)C)O)NC2=NS(=O)(=O)N=C2N[C@@H](c3ccc(
    o3)C)C(C)(C)C; Cc1ccc(c(c1C(=O)N(C)C)O)N
    C2=NS(=O)(=O)N=C2NC(c3ccc(o3)C)C(C)(C)C    		 3-[[4-[[(1~{R})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-bis(oxidanylidene)-1,2,5-thiadiazol-3-yl]amino]-~{N},~{N},6-trimethyl-2-oxidanyl-benzamide
    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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