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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
    12401
    A1A3W    		 3 C9 H14 N2 InChI=1S/C9H14N2/c1-3-9(1
    0-2)8-4-6-11-7-5-8/h4-7,9
    -10H,3H2,1-2H3/t9-/m1/s1;
    LOFCJGPTBIGJGR-SECBINFHSA-N    		 CC[C@H](NC)c1ccncc1; CC[C@@H](c1ccncc1)N
    C; CC[CH](NC)c1ccncc1; CNC(CC)c1ccncc1;
    CCC(c1ccncc1)NC    		 (1R)-N-methyl-1-(pyridin-4-yl)propan-1-amine
    12402
    A1A3X    		 1 C8 H18 N2 InChI=1S/C8H18N2/c1-8-4-2
    -3-6-10(8)7-5-9/h8H,2-7,9
    H2,1H3/t8-/m0/s1;
    DBSDZVMWEMKFCH-QMMMGPOBSA-N    		 CC1CCCCN1CCN; C[C@@H]1CCCCN1CCN; C[C@H]1
    CCCCN1CCN; C[CH]1CCCCN1CCN; NCCN1CCCCC1C    		 2-[(2S)-2-methylpiperidin-1-yl]ethan-1-amine
    12403
    A1A3Y    		 4 C8 H18 N2 InChI=1S/C8H18N2/c1-8(2)4
    -3-6-10(8)7-5-9/h3-7,9H2,
    1-2H3;
    ZSHAGSDVWLLMSY-UHFFFAOYSA-N    		 CC1(CCCN1CCN)C; CC1(C)CCCN1CCN 2-(2,2-dimethylpyrrolidin-1-yl)ethan-1-amine
    12404
    A1A3Z    		 1 C12 H17 N O InChI=1S/C12H17NO/c1-4-13
    (5-2)12(14)11-9-7-6-8-10(
    11)3/h6-9H,4-5H2,1-3H3;
    KUYQDJOFVBGZID-UHFFFAOYSA-N    		 CCN(CC)C(=O)c1ccccc1C; Cc1ccccc1C(=O)N(C
    C)CC    		 N,N-diethyl-2-methylbenzamide
    12405
    A1A40    		 1 C16 H8 F4 O3 S InChI=1S/C16H8F4O3S/c1-23
    -14-12(19)8(5-9(18)13(14)
    20)11-7-3-2-6(17)4-10(7)2
    4-15(11)16(21)22/h2-5H,1H
    3,(H,21,22);
    FXLDAQFHCAENIV-UHFFFAOYSA-N    		 COc1c(F)c(F)cc(c1F)c2c(sc3cc(F)ccc23)C(O
    )=O; COc1c(c(cc(c1F)F)c2c3ccc(cc3sc2C(=O
    )O)F)F; Fc1cc(c2c3ccc(F)cc3sc2C(=O)O)c(F
    )c(OC)c1F    		 (3M)-6-fluoro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
    12406
    A1A4A    		 2 C9 H13 N3 O2 S InChI=1S/C9H13N3O2S/c1-2-
    7-11-12-9(15-7)10-8(13)6-
    4-3-5-14-6/h6H,2-5H2,1H3,
    (H,10,12,13);
    KKBVPDRSYCAPEU-UHFFFAOYSA-N    		 CCc1nnc(s1)NC(=O)C2CCCO2; CCc1sc(NC(=O)[
    C@H]2CCCO2)nn1; CCc1sc(NC(=O)[CH]2CCCO2)
    nn1; O=C(Nc1nnc(CC)s1)C1CCCO1; CCc1nnc(s
    1)NC(=O)[C@H]2CCCO2    		 (2S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide
    12407
    A1A4B    		 1 C11 H16 N2 O S InChI=1S/C11H16N2OS/c1-8-
    5-3-4-6-13(8)11(14)10-9(2
    )12-7-15-10/h7-8H,3-6H2,1
    -2H3/t8-/m0/s1;
    YWRNHBFWWBSTNH-QMMMGPOBSA-N    		 O=C(N1CCCCC1C)c1scnc1C; Cc1c(scn1)C(=O)N
    2CCCC[C@@H]2C; C[CH]1CCCCN1C(=O)c2scnc2C
    ; C[C@H]1CCCCN1C(=O)c2scnc2C; Cc1c(scn1)
    C(=O)N2CCCCC2C    		 [(2R)-2-methylpiperidin-1-yl](4-methyl-1,3-thiazol-5-yl)methanone
    12408
    A1A4F    		 1 C20 H25 N5 O2 S InChI=1S/C20H25N5O2S/c26-
    28(27,19-9-5-4-8-17(19)14
    -25-11-10-21-15-25)24-20-
    13-18(22-23-20)12-16-6-2-
    1-3-7-16/h4-5,8-11,13,15-
    16H,1-3,6-7,12,14H2,(H2,2
    2,23,24);
    ZPOQSBRRJBFXEB-UHFFFAOYSA-N    		 O=S(=O)(Nc1cc(CC2CCCCC2)n[NH]1)c1ccccc1C
    n1ccnc1; c1ccc(c(c1)Cn2ccnc2)S(=O)(=O)Nc
    3cc(n[nH]3)CC4CCCCC4; O=[S](=O)(Nc1[nH]n
    c(CC2CCCCC2)c1)c3ccccc3Cn4ccnc4    		 N-[3-(cyclohexylmethyl)-1H-pyrazol-5-yl]-2-[(1H-imidazol-1-yl)methyl]benzene-1-sulfonamide
    12409
    A1A4K    		 1 C36 H36 N4 O2 S InChI=1S/C36H36N4O2S/c41-
    35(31-17-9-20-38-25-31)40
    -32(23-30-16-6-15-29-14-4
    -5-18-33(29)30)26-43-34(2
    2-27-10-2-1-3-11-27)36(42
    )39-21-8-13-28-12-7-19-37
    -24-28/h1-7,9-12,14-20,24
    -25,32,34H,8,13,21-23,26H
    2,(H,39,42)(H,40,41)/t32-
    ,34-/m0/s1;
    WKMPCQFZMNPMMH-TWJUONSBSA-N    		 O=C(NCCCc1cccnc1)[C@H](Cc2ccccc2)SC[C@H]
    (Cc3cccc4ccccc34)NC(=O)c5cccnc5; c1ccc(c
    c1)C[C@@H](C(=O)NCCCc2cccnc2)SC[C@H](Cc3
    cccc4c3cccc4)NC(=O)c5cccnc5; O=C(NCCCc1c
    ccnc1)[CH](Cc2ccccc2)SC[CH](Cc3cccc4cccc
    c34)NC(=O)c5cccnc5; c1ccc(cc1)CC(C(=O)NC
    CCc2cccnc2)SCC(Cc3cccc4c3cccc4)NC(=O)c5c
    ccnc5; O=C(NC(Cc1cccc2ccccc21)CSC(Cc1ccc
    cc1)C(=O)NCCCc1cccnc1)c1cccnc1    		 N-[(2S)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]pyridine-3-carboxamide
    12410
    A1A4L    		 4 C16 H14 N6 O2 S InChI=1S/C16H14N6O2S/c1-2
    -14-20-21(8-15(23)19-13-3
    -5-17-9-18-13)16(24)11-7-
    12-10(22(11)14)4-6-25-12/
    h3-7,9H,2,8H2,1H3,(H,17,1
    8,19,23);
    CWNJFZLUBUHIRK-UHFFFAOYSA-N    		 O=C1N(N=C(CC)n2c3ccsc3cc12)CC(=O)Nc1ccnc
    n1; CCC1=NN(C(=O)c2n1c3ccsc3c2)CC(=O)Nc4
    ccncn4; CCC1=NN(CC(=O)Nc2ccncn2)C(=O)c3c
    c4sccc4n13    		 2-[(4S)-5-ethyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]-N-(pyrimidin-4-yl)acetamide
    12411
    A1A4M    		 1 C23 H21 F4 N5 O3 InChI=1S/C23H21F4N5O3/c1-
    4-30-19(11-33)28-32(22(30
    )35)18-10-14-15(9-16(18)2
    4)21(34)31(17-8-6-5-7-12(
    17)2)29-20(14)13(3)23(25,
    26)27/h5-10,13,33H,4,11H2
    ,1-3H3/t13-/m1/s1;
    ATPQLRLIRAXHDW-CYBMUJFWSA-N    		 CCN1C(=O)N(N=C1CO)c2cc3C(=NN(C(=O)c3cc2F
    )c4ccccc4C)[C@@H](C)C(F)(F)F; FC(F)(F)C(
    C)C1=NN(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N
    =C(CO)N(CC)C1=O; CCN1C(=O)N(N=C1CO)c2cc3
    C(=NN(C(=O)c3cc2F)c4ccccc4C)[CH](C)C(F)(
    F)F; CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(N
    =C3[C@@H](C)C(F)(F)F)c4ccccc4C)CO; CCN1C
    (=NN(C1=O)c2cc3c(cc2F)C(=O)N(N=C3C(C)C(F
    )(F)F)c4ccccc4C)CO    		 (2M,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-[(2R)-1,1,1-trifluoropropan-2-yl]phthalazin-1(2H)-one
    12412
    A1A4N    		 1 C23 H24 F N5 O3 InChI=1S/C23H24FN5O3/c1-5
    -27-20(12-30)25-29(23(27)
    32)19-11-15-16(10-17(19)2
    4)22(31)28(26-21(15)13(2)
    3)18-9-7-6-8-14(18)4/h6-1
    1,13,30H,5,12H2,1-4H3;
    SVZJAEKNWSLNJR-UHFFFAOYSA-N    		 CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(N=C3C(
    C)C)c4ccccc4C)CO; CC(C)C1=NN(c2ccccc2C)C
    (=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O; CC
    N1C(=O)N(N=C1CO)c2cc3C(=NN(C(=O)c3cc2F)c
    4ccccc4C)C(C)C    		 (2M,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)phthalazin-1(2H)-one
    12413
    A1A4O    		 1 C24 H27 F N4 O3 InChI=1S/C24H27FN4O3/c1-5
    -27-22(13-30)26-29(24(27)
    32)21-11-20-17(10-19(21)2
    5)23(31)18(12-28(20)14(2)
    3)16-9-7-6-8-15(16)4/h6-1
    1,14,18,30H,5,12-13H2,1-4
    H3/t18-/m1/s1;
    NFPQVNXNEFSIKP-GOSISDBHSA-N    		 CCN1C(=O)N(N=C1CO)c2cc3N(C[CH](C(=O)c3cc
    2F)c4ccccc4C)C(C)C; CC(C)N1CC(c2ccccc2C)
    C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O; C
    CN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)[C@H](CN3
    C(C)C)c4ccccc4C)CO; CCN1C(=NN(C1=O)c2cc3
    c(cc2F)C(=O)C(CN3C(C)C)c4ccccc4C)CO; CCN
    1C(=O)N(N=C1CO)c2cc3N(C[C@@H](C(=O)c3cc2
    F)c4ccccc4C)C(C)C    		 (3S,7P)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6-fluoro-3-(2-methylphenyl)-1-(propan-2-yl)-2,3-dihydroquinolin-4(1H)-one
    12414
    A1A4P    		 1 C24 H25 F N4 O3 InChI=1S/C24H25FN4O3/c1-5
    -27-22(13-30)26-29(24(27)
    32)21-11-20-17(10-19(21)2
    5)23(31)18(12-28(20)14(2)
    3)16-9-7-6-8-15(16)4/h6-1
    2,14,30H,5,13H2,1-4H3;
    KFGUDADAEJZXDC-UHFFFAOYSA-N    		 CCN1C(=O)N(N=C1CO)c2cc3N(C=C(C(=O)c3cc2F
    )c4ccccc4C)C(C)C; CCN1C(=NN(C1=O)c2cc3c(
    cc2F)C(=O)C(=CN3C(C)C)c4ccccc4C)CO; CC(C
    )N1C=C(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N=
    C(CO)N(CC)C1=O    		 (3P,7P)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6-fluoro-3-(2-methylphenyl)-1-(propan-2-yl)quinolin-4(1H)-one
    12415
    A1A4S    		 1 C34 H35 N5 O2 S InChI=1S/C34H35N5O2S/c40-
    33(27-13-8-17-36-22-27)39
    -29(20-28-23-38-31-15-5-4
    -14-30(28)31)24-42-32(19-
    25-9-2-1-3-10-25)34(41)37
    -18-7-12-26-11-6-16-35-21
    -26/h1-6,8-11,13-17,21-23
    ,29,32,38H,7,12,18-20,24H
    2,(H,37,41)(H,39,40)/t29-
    ,32+/m0/s1;
    ABZLMAOSAJFABX-BHDXBOSCSA-N    		 c1ccc(cc1)CC(C(=O)NCCCc2cccnc2)SCC(Cc3c[
    nH]c4c3cccc4)NC(=O)c5cccnc5; O=C(NCCCc1c
    ccnc1)C(Cc1ccccc1)SCC(NC(=O)c1cccnc1)Cc1
    c[NH]c2ccccc21; O=C(NCCCc1cccnc1)[CH](Cc
    2ccccc2)SC[CH](Cc3c[nH]c4ccccc34)NC(=O)c
    5cccnc5; O=C(NCCCc1cccnc1)[C@@H](Cc2cccc
    c2)SC[C@H](Cc3c[nH]c4ccccc34)NC(=O)c5ccc
    nc5; c1ccc(cc1)C[C@H](C(=O)NCCCc2cccnc2)
    SC[C@H](Cc3c[nH]c4c3cccc4)NC(=O)c5cccnc5    		 N-[(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]pyridine-3-carboxamide
    12416
    A1A4T    		 1 C37 H43 N3 O2 S InChI=1S/C37H43N3O2S/c1-3
    7(2,3)36(42)40-33(24-29-1
    8-20-32(21-19-29)31-16-8-
    5-9-17-31)27-43-34(25-28-
    12-6-4-7-13-28)35(41)39-2
    3-11-15-30-14-10-22-38-26
    -30/h4-10,12-14,16-22,26,
    33-34H,11,15,23-25,27H2,1
    -3H3,(H,39,41)(H,40,42)/t
    33-,34+/m0/s1;
    VUJBFMQSVIKJNY-SZAHLOSFSA-N    		 CC(C)(C)C(=O)NC(Cc1ccc(cc1)c2ccccc2)CSC(
    Cc3ccccc3)C(=O)NCCCc4cccnc4; CC(C)(C)C(=
    O)N[C@@H](Cc1ccc(cc1)c2ccccc2)CS[C@H](Cc
    3ccccc3)C(=O)NCCCc4cccnc4; CC(C)(C)C(=O)
    NC(Cc1ccc(cc1)c1ccccc1)CSC(Cc1ccccc1)C(=
    O)NCCCc1cccnc1; CC(C)(C)C(=O)N[C@H](CS[C
    @H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccc(c
    c3)c4ccccc4; CC(C)(C)C(=O)N[CH](CS[CH](C
    c1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccc(cc3)c4
    ccccc4    		 N-[(2S)-1-([1,1'-biphenyl]-4-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]-2,2-dimethylpropanamide
    12417
    A1A4U    		 1 C32 H35 N3 O3 S2 InChI=1S/C32H35N3O3S2/c36
    -32(34-21-11-17-28-16-10-
    20-33-24-28)31(23-27-14-6
    -2-7-15-27)39-25-29(22-26
    -12-4-1-5-13-26)35-40(37,
    38)30-18-8-3-9-19-30/h1-1
    0,12-16,18-20,24,29,31,35
    H,11,17,21-23,25H2,(H,34,
    36)/t29-,31+/m0/s1;
    UXSLXEDSCLNEKL-IGYGKHONSA-N    		 O=C(NCCCc1cccnc1)[C@@H](Cc2ccccc2)SC[C@H
    ](Cc3ccccc3)N[S](=O)(=O)c4ccccc4; c1ccc(
    cc1)CC(CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3)N
    S(=O)(=O)c4ccccc4; c1ccc(cc1)C[C@@H](CS[
    C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3)NS(=O)(
    =O)c4ccccc4; O=S(=O)(NC(Cc1ccccc1)CSC(Cc
    1ccccc1)C(=O)NCCCc1cccnc1)c1ccccc1; O=C(
    NCCCc1cccnc1)[CH](Cc2ccccc2)SC[CH](Cc3cc
    ccc3)N[S](=O)(=O)c4ccccc4    		 (2R)-2-{[(2S)-2-(benzenesulfonamido)-3-phenylpropyl]sulfanyl}-3-phenyl-N-[3-(pyridin-3-yl)propyl]propanamide
    12418
    A1A4V    		 1 C36 H36 N4 O2 S InChI=1S/C36H36N4O2S/c41-
    35(31-17-9-20-38-25-31)40
    -32(23-30-16-6-15-29-14-4
    -5-18-33(29)30)26-43-34(2
    2-27-10-2-1-3-11-27)36(42
    )39-21-8-13-28-12-7-19-37
    -24-28/h1-7,9-12,14-20,24
    -25,32,34H,8,13,21-23,26H
    2,(H,39,42)(H,40,41)/t32-
    ,34+/m0/s1;
    WKMPCQFZMNPMMH-UZNNEEJFSA-N    		 O=C(NCCCc1cccnc1)[CH](Cc2ccccc2)SC[CH](C
    c3cccc4ccccc34)NC(=O)c5cccnc5; c1ccc(cc1
    )CC(C(=O)NCCCc2cccnc2)SCC(Cc3cccc4c3cccc
    4)NC(=O)c5cccnc5; c1ccc(cc1)C[C@H](C(=O)
    NCCCc2cccnc2)SC[C@H](Cc3cccc4c3cccc4)NC(
    =O)c5cccnc5; O=C(NCCCc1cccnc1)[C@@H](Cc2
    ccccc2)SC[C@H](Cc3cccc4ccccc34)NC(=O)c5c
    ccnc5; O=C(NC(Cc1cccc2ccccc21)CSC(Cc1ccc
    cc1)C(=O)NCCCc1cccnc1)c1cccnc1    		 N-[(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]pyridine-3-carboxamide
    12419
    A1A4Y    		 1 C4 H11 N O2 S InChI=1S/C4H11NO2S/c1-8(6
    ,7)4-2-3-5/h2-5H2,1H3;
    QUYFSHOLLKVPGX-UHFFFAOYSA-N    		 NCCCS(C)(=O)=O; C[S](=O)(=O)CCCN; CS(=O)
    (=O)CCCN    		 3-(methanesulfonyl)propan-1-amine
    12420
    A1A51    		 1 C15 H16 F3 N3 O2 InChI=1S/C15H16F3N3O2/c1-
    4-23-14(22)13-9(2)11(21(3
    )20-13)7-10-5-6-12(19-8-1
    0)15(16,17)18/h5-6,8H,4,7
    H2,1-3H3;
    SAGNBFFNMIQFHV-UHFFFAOYSA-N    		 Cn1nc(C(=O)OCC)c(C)c1Cc1ccc(nc1)C(F)(F)F
    ; CCOC(=O)c1c(c(n(n1)C)Cc2ccc(nc2)C(F)(F
    )F)C; CCOC(=O)c1nn(C)c(Cc2ccc(nc2)C(F)(F
    )F)c1C    		 ethyl 1,4-dimethyl-5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxylate
    12421
    A1A52    		 2 C16 H17 F3 N4 O InChI=1S/C16H17F3N4O/c1-9
    -12(7-10-3-6-13(20-8-10)1
    6(17,18)19)23(2)22-14(9)1
    5(24)21-11-4-5-11/h3,6,8,
    11H,4-5,7H2,1-2H3,(H,21,2
    4);
    AMRWUDNUTGWQIA-UHFFFAOYSA-N    		 Cn1nc(C(=O)NC2CC2)c(C)c1Cc3ccc(nc3)C(F)(
    F)F; Cc1c(n(nc1C(=O)NC2CC2)C)Cc3ccc(nc3)
    C(F)(F)F; Cc1c(Cc2ccc(nc2)C(F)(F)F)n(C)n
    c1C(=O)NC1CC1    		 N-cyclopropyl-1,4-dimethyl-5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxamide
    12422
    A1A53    		 1 C18 H17 F3 N4 O InChI=1S/C18H17F3N4O/c1-1
    0-9-25(12-4-5-12)17(26)16
    -15(10)13(24(2)23-16)7-11
    -3-6-14(22-8-11)18(19,20)
    21/h3,6,8-9,12H,4-5,7H2,1
    -2H3;
    ZWLIXFSAZKTXEN-UHFFFAOYSA-N    		 Cn1nc2C(=O)N(C=C(C)c2c1Cc3ccc(nc3)C(F)(F
    )F)C4CC4; CC1=CN(C(=O)c2c1c(n(n2)C)Cc3cc
    c(nc3)C(F)(F)F)C4CC4; FC(F)(F)c1ccc(cn1)
    Cc1c2C(C)=CN(C(=O)c2nn1C)C1CC1    		 6-cyclopropyl-2,4-dimethyl-3-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one
    12423
    A1A59    		 1 C21 H30 N4 O InChI=1S/C21H30N4O/c1-3-2
    5-13-16(15-5-6-15)18-17(2
    3(2)22-19(18)20(25)26)14-
    24-11-9-21(10-12-24)7-4-8
    -21/h13,15H,3-12,14H2,1-2
    H3;
    ASAIHTZSRMFCDC-UHFFFAOYSA-N    		 CCN1C=C(C2CC2)c3c(CN4CCC5(CCC5)CC4)n(C)n
    c3C1=O; CCN1C=C(c2c(CN3CCC4(CCC4)CC3)n(C
    )nc2C1=O)C1CC1; CCN1C=C(c2c(n(nc2C1=O)C)
    CN3CCC4(CCC4)CC3)C5CC5    		 3-[(7-azaspiro[3.5]nonan-7-yl)methyl]-4-cyclopropyl-6-ethyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one
    12424
    A1A5G    		 2 C26 H31 N3 O5 InChI=1S/C26H31N3O5/c30-2
    4(25-29-21-6-1-2-7-23(21)
    34-25)28-22(26(31)32)17-1
    9-8-10-20(11-9-19)33-16-4
    -3-5-18-12-14-27-15-13-18
    /h1-2,6-11,18,22,27H,3-5,
    12-17H2,(H,28,30)(H,31,32
    )/t22-/m0/s1;
    MOSZTEGGQVWHKO-QFIPXVFZSA-N    		 c1ccc2c(c1)nc(o2)C(=O)N[C@@H](Cc3ccc(cc3
    )OCCCCC4CCNCC4)C(=O)O; c1ccc2c(c1)nc(o2)
    C(=O)NC(Cc3ccc(cc3)OCCCCC4CCNCC4)C(=O)O;
    OC(=O)[CH](Cc1ccc(OCCCCC2CCNCC2)cc1)NC(
    =O)c3oc4ccccc4n3; OC(=O)[C@H](Cc1ccc(OCC
    CCC2CCNCC2)cc1)NC(=O)c3oc4ccccc4n3; O=C(
    O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c1nc2
    ccccc2o1    		 N-(1,3-benzoxazole-2-carbonyl)-O-[4-(piperidin-4-yl)butyl]-L-tyrosine
    12425
    A1A5H    		 2 C22 H27 N3 O4 InChI=1S/C22H27N3O4/c1-2-
    24-10-9-22(7-8-22)18(13-2
    4)29-15-3-4-16-14(11-15)1
    2-25(21(16)28)17-5-6-19(2
    6)23-20(17)27/h3-4,11,17-
    18H,2,5-10,12-13H2,1H3,(H
    ,23,26,27)/t17-,18-/m0/s1;
    SAKPRYFSUZZCOQ-ROUUACIJSA-N    		 O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)OC1CN(CC)
    CCC21CC2; CCN1CCC2(CC2)[C@H](C1)Oc3ccc4c
    (c3)CN(C4=O)[C@H]5CCC(=O)NC5=O; CCN1CCC2
    (CC2)[CH](C1)Oc3ccc4C(=O)N(Cc4c3)[CH]5CC
    C(=O)NC5=O; CCN1CCC2(CC2)[C@H](C1)Oc3ccc
    4C(=O)N(Cc4c3)[C@H]5CCC(=O)NC5=O; CCN1CC
    C2(CC2)C(C1)Oc3ccc4c(c3)CN(C4=O)C5CCC(=O
    )NC5=O    		 (3S)-3-(5-{[(4R)-6-ethyl-6-azaspiro[2.5]octan-4-yl]oxy}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione
    12426
    A1A5I    		 2 C21 H27 N3 O4 InChI=1S/C21H27N3O4/c1-3-
    23-12-16(5-4-13(23)2)28-1
    5-6-7-17-14(10-15)11-24(2
    1(17)27)18-8-9-19(25)22-2
    0(18)26/h6-7,10,13,16,18H
    ,3-5,8-9,11-12H2,1-2H3,(H
    ,22,25,26)/t13-,16+,18-/m
    0/s1;
    IHBGNCYMSRWSLK-XCRHUMRWSA-N    		 CCN1C[C@@H](CC[C@@H]1C)Oc2ccc3C(=O)N(Cc3
    c2)[C@H]4CCC(=O)NC4=O; CCN1C[C@@H](CC[C@
    @H]1C)Oc2ccc3c(c2)CN(C3=O)[C@H]4CCC(=O)N
    C4=O; CCN1C[CH](CC[CH]1C)Oc2ccc3C(=O)N(C
    c3c2)[CH]4CCC(=O)NC4=O; CCN1CC(Oc2cc3CN(
    C4CCC(=O)NC4=O)C(=O)c3cc2)CCC1C; CCN1CC(
    CCC1C)Oc2ccc3c(c2)CN(C3=O)C4CCC(=O)NC4=O    		 (3S)-3-(5-{[(3R,6S)-1-ethyl-6-methylpiperidin-3-yl]oxy}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione
    12427
    A1A5P    		 1 C19 H18 F3 N3 O InChI=1S/C19H18F3N3O/c1-1
    1-10-25(14-7-8-14)18(26)1
    7-16(11)15(24(2)23-17)9-1
    2-3-5-13(6-4-12)19(20,21)
    22/h3-6,10,14H,7-9H2,1-2H
    3;
    SRPMRAXMAQMFJV-UHFFFAOYSA-N    		 CC1=CN(C(=O)c2c1c(n(n2)C)Cc3ccc(cc3)C(F)
    (F)F)C4CC4; FC(F)(F)c1ccc(cc1)Cc1c2C(C)=
    CN(C(=O)c2nn1C)C1CC1; Cn1nc2C(=O)N(C=C(C
    )c2c1Cc3ccc(cc3)C(F)(F)F)C4CC4    		 6-cyclopropyl-2,4-dimethyl-3-{[4-(trifluoromethyl)phenyl]methyl}-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one
    12428
    A1A5Q    		 1 C20 H18 F4 N4 O InChI=1S/C20H18F4N4O/c1-2
    7-15(9-10-2-7-13(14(21)8-
    10)20(22,23)24)16-17(11-3
    -4-11)26-28(12-5-6-12)19(
    29)18(16)25-27/h2,7-8,11-
    12H,3-6,9H2,1H3;
    YHZZQODDECZIPY-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(cc1F)Cc1n(C)nc2C(=O)N(N=C(
    c12)C1CC1)C1CC1; Cn1c(c2c(n1)C(=O)N(N=C2
    C3CC3)C4CC4)Cc5ccc(c(c5)F)C(F)(F)F; Cn1n
    c2C(=O)N(N=C(C3CC3)c2c1Cc4ccc(c(F)c4)C(F
    )(F)F)C5CC5    		 4,6-dicyclopropyl-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one
    12429
    A1A6A    		 2 C24 H31 N3 O3 InChI=1S/C24H31N3O3/c28-2
    4(29)22(18-7-2-1-3-8-18)2
    7-15-13-21(17-27)30-16-5-
    4-10-20-12-11-19-9-6-14-2
    5-23(19)26-20/h1-3,7-8,11
    -12,21-22H,4-6,9-10,13-17
    H2,(H,25,26)(H,28,29)/t21
    ?,22-/m0/s1;
    QINAXTDOZGVHAX-KEKNWZKVSA-N    		 c1ccc(cc1)C(C(=O)O)N2CCC(C2)OCCCCc3ccc4c
    (n3)NCCC4; c1ccc(cc1)[C@@H](C(=O)O)N2CC[
    C@H](C2)OCCCCc3ccc4c(n3)NCCC4; OC(=O)[C@
    @H](N1CC[C@H](C1)OCCCCc2ccc3CCCNc3n2)c4c
    cccc4; OC(=O)C(c1ccccc1)N1CCC(OCCCCc2ccc
    3CCCNc3n2)C1; OC(=O)[CH](N1CC[CH](C1)OCC
    CCc2ccc3CCCNc3n2)c4ccccc4    		 (2S)-phenyl{(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid
    12430
    A1A6B    		 2 C27 H35 N3 O3 InChI=1S/C27H35N3O3/c31-2
    7(32)25(24-9-2-1-8-23(24)
    19-10-11-19)30-16-14-22(1
    8-30)33-17-4-3-7-21-13-12
    -20-6-5-15-28-26(20)29-21
    /h1-2,8-9,12-13,19,22,25H
    ,3-7,10-11,14-18H2,(H,28,
    29)(H,31,32)/t22-,25+/m1/
    s1;
    NVMSPQJFCGQPIS-RDGATRHJSA-N    		 OC(=O)[C@@H](N1CC[C@H](C1)OCCCCc2ccc3CCC
    Nc3n2)c4ccccc4C5CC5; c1ccc(c(c1)C2CC2)[C
    @@H](C(=O)O)N3CC[C@H](C3)OCCCCc4ccc5c(n4
    )NCCC5; c1ccc(c(c1)C2CC2)C(C(=O)O)N3CCC(
    C3)OCCCCc4ccc5c(n4)NCCC5; OC(=O)C(c1cccc
    c1C1CC1)N1CCC(OCCCCc2ccc3CCCNc3n2)C1; OC
    (=O)[CH](N1CC[CH](C1)OCCCCc2ccc3CCCNc3n2
    )c4ccccc4C5CC5    		 (2S)-(2-cyclopropylphenyl){(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid
    12431
    A1A6D    		 1 C20 H19 Cl F3 N5 O InChI=1S/C20H19ClF3N5O/c1
    -28-17(13-9-26-29(12-5-6-
    12)18(30)16(13)27-28)19(2
    5,10-2-3-10)11-4-7-14(15(
    21)8-11)20(22,23)24/h4,7-
    10,12H,2-3,5-6,25H2,1H3/t
    19-/m1/s1;
    GKWZJBVGUPPWRO-LJQANCHMSA-N    		 Cn1nc2C(=O)N(N=Cc2c1[C](N)(C3CC3)c4ccc(c
    (Cl)c4)C(F)(F)F)C5CC5; Cn1nc2C(=O)N(N=Cc
    2c1[C@@](N)(C3CC3)c4ccc(c(Cl)c4)C(F)(F)F
    )C5CC5; FC(F)(F)c1ccc(cc1Cl)C(N)(c1n(C)n
    c2C(=O)N(N=Cc12)C1CC1)C1CC1; Cn1c(c2c(n1
    )C(=O)N(N=C2)C3CC3)[C@](c4ccc(c(c4)Cl)C(
    F)(F)F)(C5CC5)N; Cn1c(c2c(n1)C(=O)N(N=C2
    )C3CC3)C(c4ccc(c(c4)Cl)C(F)(F)F)(C5CC5)N    		 3-[(R)-amino[3-chloro-4-(trifluoromethyl)phenyl](cyclopropyl)methyl]-6-cyclopropyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one
    12432
    A1A6E    		 1 C19 H20 F3 N5 O InChI=1S/C19H20F3N5O/c1-3
    -27-9-12(10-4-5-10)14-16(
    18(27)28)25-26(2)17(14)15
    (23)11-6-7-13(24-8-11)19(
    20,21)22/h6-10,15H,3-5,23
    H2,1-2H3/t15-/m1/s1;
    FCUYAHDXEGMACQ-OAHLLOKOSA-N    		 FC(F)(F)c1ccc(cn1)C(N)c1c2C(=CN(CC)C(=O)
    c2nn1C)C1CC1; CCN1C=C(C2CC2)c3c([CH](N)c
    4ccc(nc4)C(F)(F)F)n(C)nc3C1=O; CCN1C=C(C
    2CC2)c3c([C@H](N)c4ccc(nc4)C(F)(F)F)n(C)
    nc3C1=O; CCN1C=C(c2c(nn(c2C(c3ccc(nc3)C(
    F)(F)F)N)C)C1=O)C4CC4; CCN1C=C(c2c(nn(c2
    [C@@H](c3ccc(nc3)C(F)(F)F)N)C)C1=O)C4CC4    		 3-{(R)-amino[6-(trifluoromethyl)pyridin-3-yl]methyl}-4-cyclopropyl-6-ethyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one
    12433
    A1A6H    		 2 C29 H38 F N3 O4 InChI=1S/C29H38FN3O4/c30-
    21-10-12-24(26-8-2-4-17-3
    7-26)25(18-21)27(29(34)35
    )33-15-13-23(19-33)36-16-
    3-1-7-22-11-9-20-6-5-14-3
    1-28(20)32-22/h9-12,18,23
    ,26-27H,1-8,13-17,19H2,(H
    ,31,32)(H,34,35)/t23-,26+
    ,27+/m1/s1;
    MWFFPXLWFCYACI-NPAAKHOSSA-N    		 O=C(O)C(c1cc(F)ccc1C1CCCCO1)N1CCC(OCCCCc
    2ccc3CCCNc3n2)C1; OC(=O)[C@@H](N1CC[C@H]
    (C1)OCCCCc2ccc3CCCNc3n2)c4cc(F)ccc4[C@@H
    ]5CCCCO5; OC(=O)[CH](N1CC[CH](C1)OCCCCc2
    ccc3CCCNc3n2)c4cc(F)ccc4[CH]5CCCCO5; c1c
    c(c(cc1F)C(C(=O)O)N2CCC(C2)OCCCCc3ccc4c(
    n3)NCCC4)C5CCCCO5; c1cc(c(cc1F)[C@@H](C(
    =O)O)N2CC[C@H](C2)OCCCCc3ccc4c(n3)NCCC4)
    [C@@H]5CCCCO5    		 (2S)-{5-fluoro-2-[(2S)-oxan-2-yl]phenyl}{(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid
    12434
    A1A6I    		 2 C31 H40 F N3 O4 InChI=1S/C31H40FN3O4/c32-
    22-7-9-25(27-10-12-31(13-
    14-31)20-39-27)26(18-22)2
    8(30(36)37)35-16-11-24(19
    -35)38-17-2-1-5-23-8-6-21
    -4-3-15-33-29(21)34-23/h6
    -9,18,24,27-28H,1-5,10-17
    ,19-20H2,(H,33,34)(H,36,3
    7)/t24-,27+,28+/m1/s1;
    PFCLAPQUIKLTKZ-KGPYPHOUSA-N    		 c1cc(c(cc1F)C(C(=O)O)N2CCC(C2)OCCCCc3ccc
    4c(n3)NCCC4)C5CCC6(CC6)CO5; c1cc(c(cc1F)
    [C@@H](C(=O)O)N2CC[C@H](C2)OCCCCc3ccc4c(
    n3)NCCC4)[C@@H]5CCC6(CC6)CO5; OC(=O)[CH]
    (N1CC[CH](C1)OCCCCc2ccc3CCCNc3n2)c4cc(F)
    ccc4[CH]5CCC6(CC6)CO5; OC(=O)[C@@H](N1CC
    [C@H](C1)OCCCCc2ccc3CCCNc3n2)c4cc(F)ccc4
    [C@@H]5CCC6(CC6)CO5; O=C(O)C(N1CCC(OCCCC
    c2ccc3CCCNc3n2)C1)c1cc(F)ccc1C1CCC2(CC2)
    CO1    		 (2S)-{5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl}{(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid;
    MORF-627
    12435
    A1A79    		 1 C18 H18 Cl2 N4 O4 InChI=1S/C18H18Cl2N4O4/c1
    -18(27)13(26)17(24-5-4-9-
    15(21)22-7-23-16(9)24)28-
    14(18)12(25)8-2-3-10(19)1
    1(20)6-8/h2-7,12-14,17,25
    -27H,1H3,(H2,21,22,23)/t1
    2-,13+,14-,17-,18+/m1/s1;
    NVZVVFMXEHOMQR-FOOXYVKASA-N    		 C[C@]1(O)[C@@H](O)[C@@H](O[C@@H]1[C@H](O
    )c2ccc(Cl)c(Cl)c2)n3ccc4c(N)ncnc34; CC1(
    C(C(OC1C(c2ccc(c(c2)Cl)Cl)O)n3ccc4c3ncnc
    4N)O)O; Clc1ccc(cc1Cl)C(O)C1OC(n2ccc3c(N
    )ncnc32)C(O)C1(C)O; C[C@@]1([C@H]([C@@H]
    (O[C@@H]1[C@@H](c2ccc(c(c2)Cl)Cl)O)n3ccc
    4c3ncnc4N)O)O; C[C]1(O)[CH](O)[CH](O[CH]
    1[CH](O)c2ccc(Cl)c(Cl)c2)n3ccc4c(N)ncnc3
    4    		 7-[(3xi,5R)-5-C-(3,4-dichlorophenyl)-3-C-methyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    12436
    A1A7R    		 0 C34 H43 N5 O5 InChI=1S/C34H43N5O5/c1-31
    -19-32-11-12-34(31,43-3)2
    9(33(32)13-14-38(2)26(32)
    15-21-9-10-23(40)17-24(21
    )33)39(27(31)20-7-5-4-6-8
    -20)44-30-36-18-22(37-30)
    16-25(35)28(41)42/h4-10,1
    7-18,25-27,29-30,36-37,40
    H,11-16,19,35H2,1-3H3,(H,
    41,42)/t25-,26+,27+,29-,3
    0-,31-,32+,33-,34-/m0/s1;
    QGCJRICIJYYSCE-ILKMKNGGSA-N    		 C[C@@]12C[C@@]34CC[C@@]1([C@H]([C@@]35CC
    N([C@@H]4Cc6c5cc(cc6)O)C)N([C@@H]2c7cccc
    c7)O[C@H]8NC=C(N8)C[C@@H](C(=O)O)N)OC; C
    C12CC34CCC1(C(C35CCN(C4Cc6c5cc(cc6)O)C)N
    (C2c7ccccc7)OC8NC=C(N8)CC(C(=O)O)N)OC; C
    O[C@]12CC[C@]34C[C@@]1(C)[C@H](N(O[C@H]5
    NC=C(C[C@H](N)C(O)=O)N5)[C@H]2[C@@]36CCN
    (C)[C@@H]4Cc7ccc(O)cc67)c8ccccc8; O=C(O)
    C(N)CC=1NC(NC=1)ON1C(c2ccccc2)C2(C)CC34C
    CC2(OC)C1C14CCN(C)C3Cc2ccc(O)cc21; CO[C]
    12CC[C]34C[C]1(C)[CH](N(O[CH]5NC=C(C[CH]
    (N)C(O)=O)N5)[CH]2[C]36CCN(C)[CH]4Cc7ccc
    (O)cc67)c8ccccc8    		 3-[(2S)-2-{[(2R,3S,3aR,5aS,6R,11bR,11cS)-10-hydroxy-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,4,5,6,7,11c-octahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-1-yl]oxy}-2,3-dihydro-1H-imidazol-4-yl]-L-alanine
    12437
    A1A7S    		 0 C18 H27 N2 O9 P S InChI=1S/C18H27N2O9PS/c1-
    18(2,11-29-30(26,27)28)15
    (23)16(24)20-8-7-14(22)19
    -9-10-31-17(25)12-5-3-4-6
    -13(12)21/h3-6,15,21,23H,
    7-11H2,1-2H3,(H,19,22)(H,
    20,24)(H2,26,27,28)/t15-/
    m0/s1;
    YRBIVPNDRWEBFM-HNNXBMFYSA-N    		 Oc1ccccc1C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(
    C)COP(=O)(O)O; CC(C)(COP(=O)(O)O)[C@H](C
    (=O)NCCC(=O)NCCSC(=O)c1ccccc1O)O; CC(C)(
    CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
    C(=O)c1ccccc1O; CC(C)(CO[P](O)(O)=O)[CH]
    (O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O; CC(C
    )(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)c1
    ccccc1O)O    		 S-{2-[(N-{(2R)-2-hydroxy-3,3-dimethyl-4-[(trihydroxy-lambda~5~-phosphanyl)oxy]butanoyl}-beta-alanyl)amino]ethyl} 2-hydroxybenzene-1-carbothioate
    12438
    A1A7T    		 8 C25 H30 N7 O14 P2 S InChI=1S/C25H29N7O14P2S/c
    26-21-16-22(28-10-27-21)3
    2(11-29-16)25-20(36)18(34
    )14(45-25)9-43-48(40,41)4
    6-47(38,39)42-8-13-17(33)
    19(35)24(44-13)31-5-1-3-1
    2(7-31)30-23(37)15-4-2-6-
    49-15/h1-7,10-11,13-14,17
    -20,24-25,33-36H,8-9H2,(H
    4-,26,27,28,30,37,38,39,4
    0,41)/p+1/t13-,14-,17-,18
    -,19-,20-,24-,25-/m1/s1;
    DPLWQOAIFYMWQG-DLOVRGRYSA-O    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@
    H]4O)[n+]5cccc(NC(=O)c6sccc6)c5)[C@@H](O
    )[C@H]3O; c1cc(c[n+](c1)C2C(C(C(O2)COP(=
    O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5
    N)O)O)O)O)NC(=O)c6cccs6; c1cc(c[n+](c1)[
    C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP
    (=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4
    cnc5c4ncnc5N)O)O)O)O)NC(=O)c6cccs6; Nc1n
    cnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](
    O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+]5cc
    cc(NC(=O)c6sccc6)c5)[CH](O)[CH]3O; O=C(N
    c1ccc[n+](c1)C1OC(COP(=O)(O)OP(=O)(O)OCC
    2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O)c1c
    ccs1    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[3-(thiophen-2-ylcarbonylamino)pyridin-1-yl]oxolan-2-yl]methyl hydrogen phosphate
    12439
    A1A7Y    		 1 C10 H13 N5 InChI=1S/C10H13N5/c11-9-8
    -10(13-5-12-9)15(6-14-8)7
    -3-1-2-4-7/h5-7H,1-4H2,(H
    2,11,12,13);
    KTJWHJNBTXITCB-UHFFFAOYSA-N    		 c1nc(c2c(n1)n(cn2)C3CCCC3)N; Nc1ncnc2n(c
    nc12)C3CCCC3; Nc1ncnc2c1ncn2C1CCCC1    		 9-cyclopentyl-9H-purin-6-amine
    12440
    A1A8P    		 1 C23 H22 Cl N5 O5 P InChI=1S/C23H21ClN5O5P/c2
    4-17-4-5-19-16(9-17)10-18
    (34-19)12-28-13-29(21-20(
    28)22(30)27-23(25)26-21)1
    1-15-3-1-2-14(8-15)6-7-35
    (31,32)33/h1-5,8-10,13H,6
    -7,11-12H2,(H4-,25,26,27,
    30,31,32,33)/p+1;
    LOKWXOGCATZPBT-UHFFFAOYSA-O    		 c1cc(cc(c1)Cn2c[n+](c3c2N=C(NC3=O)N)Cc4c
    c5cc(ccc5o4)Cl)CCP(=O)(O)O; NC1=Nc2n(Cc3
    cccc(CC[P](O)(O)=O)c3)c[n+](Cc4oc5ccc(Cl
    )cc5c4)c2C(=O)N1; O=P(O)(O)CCc1cccc(c1)C
    n1c[n+](Cc2cc3cc(Cl)ccc3o2)c2C(=O)NC(N)=
    Nc21    		 2-[3-[[2-azanyl-7-[(5-chloranyl-1-benzofuran-2-yl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]methyl]phenyl]ethylphosphonic acid
    12441
    A1A8U    		 2 C22 H23 F2 N3 O3 InChI=1S/C22H23F2N3O3/c1-
    25-17-7-10-22(12-16(23)24
    )9-6-13-4-2-3-5-14(13)20(
    22)27(17)26-11-8-15(28)19
    (29)18(26)21(25)30/h2-5,8
    ,11,16-17,20,29H,6-7,9-10
    ,12H2,1H3/t17-,20+,22+/m0
    /s1;
    LMCZKNOBXDZFOL-UCNVEGJOSA-N    		 CN1C2CCC3(CCc4ccccc4C3N2N5C=CC(=O)C(=C5C
    1=O)O)CC(F)F; CN1[CH]2CC[C]3(CCc4ccccc4[
    CH]3N2N5C=CC(=O)C(=C5C1=O)O)CC(F)F; CN1[
    C@@H]2CC[C@]3(CCc4ccccc4[C@H]3N2N5C=CC(=
    O)C(=C5C1=O)O)CC(F)F; FC(F)CC12CCc3ccccc
    3C2N2N3C=CC(=O)C(O)=C3C(=O)N(C)C2CC1    		 (2aS,4aR,10bS,11S,12R)-4a-(2,2-difluoroethyl)-16-hydroxy-2-methyl-2,2a,3,4,4a,5,6,10b-octahydrobenzo[h]pyrido[1',2':1,6][1,2,4]triazino[2,3-a]quinoline-1,15-dione
    12442
    A1AA0    		 2 C28 H28 F3 N5 O3 InChI=1S/C28H28F3N5O3/c1-
    14(2)8-22(35(3)25(37)21-9
    -16-18(29)10-19(30)23(31)
    24(16)33-21)26(38)36-13-2
    8(11-15(36)12-32)17-6-4-5
    -7-20(17)34-27(28)39/h4-7
    ,9-10,12,14-15,22,32-33H,
    8,11,13H2,1-3H3,(H,34,39)
    /b32-12+/t15-,22+,28+/m1/
    s1;
    HTIJRVKDMBVLCG-RAAJOXOESA-N    		 Fc1cc(F)c(F)c2[NH]c(cc12)C(=O)N(C)C(CC(C
    )C)C(=O)N1CC2(CC1C=N)c1ccccc1NC2=O; [H]/
    N=C/[C@@H]1C[C@]2(CN1C(=O)[C@H](CC(C)C)N
    (C)C(=O)c3cc4c(cc(c(c4[nH]3)F)F)F)c5cccc
    c5NC2=O; CC(C)C[CH](N(C)C(=O)c1[nH]c2c(F
    )c(F)cc(F)c2c1)C(=O)N3C[C]4(C[CH]3C=N)C(
    =O)Nc5ccccc45; CC(C)C[C@H](N(C)C(=O)c1[n
    H]c2c(F)c(F)cc(F)c2c1)C(=O)N3C[C@]4(C[C@
    H]3C=N)C(=O)Nc5ccccc45; CC(C)CC(C(=O)N1C
    C2(CC1C=N)c3ccccc3NC2=O)N(C)C(=O)c4cc5c(
    cc(c(c5[nH]4)F)F)F    		 4,6,7-trifluoro-N-{(2S)-1-[(3R,5'R)-5'-(iminomethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-1'-yl]-4-methyl-1-oxopentan-2-yl}-N-methyl-1H-indole-2-carboxamide;
    EDP-235
    12443
    A1AA1    		 1 C15 H21 N O2 InChI=1S/C15H21NO2/c1-11(
    17)16-14-9-7-13(8-10-14)1
    5(18)12-5-3-2-4-6-12/h7-1
    0,12,15,18H,2-6H2,1H3,(H,
    16,17)/t15-/m1/s1;
    JGDCZRXYVXBBMP-OAHLLOKOSA-N    		 CC(=O)Nc1ccc(cc1)[C@H](O)C2CCCCC2; OC(c1
    ccc(NC(C)=O)cc1)C1CCCCC1; CC(=O)Nc1ccc(c
    c1)[CH](O)C2CCCCC2; CC(=O)Nc1ccc(cc1)[C@
    @H](C2CCCCC2)O; CC(=O)Nc1ccc(cc1)C(C2CCC
    CC2)O    		 N-{4-[(R)-cyclohexyl(hydroxy)methyl]phenyl}acetamide
    12444
    A1AA2    		 1 C21 H21 Cl F5 N3 O4 InChI=1S/C21H21ClF5N3O4/c
    1-3-30(7-8-31)20(33)28-16
    -10-17(34-11(2)21(25,26)2
    7)12(9-15(16)24)19(32)29-
    18-13(22)5-4-6-14(18)23/h
    4-6,9-11,31H,3,7-8H2,1-2H
    3,(H,28,33)(H,29,32)/t11-
    /m0/s1;
    LBIUCQQLEKERKJ-NSHDSACASA-N    		 CCN(CCO)C(=O)Nc1cc(c(cc1F)C(=O)Nc2c(cccc
    2Cl)F)OC(C)C(F)(F)F; CCN(CCO)C(=O)Nc1cc(
    c(cc1F)C(=O)Nc2c(cccc2Cl)F)O[C@@H](C)C(F
    )(F)F; CCN(CCO)C(=O)Nc1cc(O[C@@H](C)C(F)
    (F)F)c(cc1F)C(=O)Nc2c(F)cccc2Cl; Clc1ccc
    c(F)c1NC(=O)c1cc(F)c(NC(=O)N(CC)CCO)cc1O
    C(C)C(F)(F)F; CCN(CCO)C(=O)Nc1cc(O[CH](C
    )C(F)(F)F)c(cc1F)C(=O)Nc2c(F)cccc2Cl    		 N-(2-chloro-6-fluorophenyl)-4-[ethyl(2-hydroxyethyl)carbamamido]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}benzamide
    12445
    A1AA3    		 1 C16 H14 N4 InChI=1S/C16H14N4/c17-13-
    4-6-19-15(9-13)11-2-1-3-1
    2(8-11)16-10-14(18)5-7-20
    -16/h1-10H,(H2,17,19)(H2,
    18,20);
    XLXGLQRJMSGVPH-UHFFFAOYSA-N    		 Nc1ccnc(c1)c2cccc(c2)c3cc(N)ccn3; c1cc(c
    c(c1)c2cc(ccn2)N)c3cc(ccn3)N; Nc1cc(ncc1
    )c1cc(ccc1)c1cc(N)ccn1    		 (2P,2'P)-2,2'-(1,3-phenylene)di(pyridin-4-amine)
    12446
    A1AA6    		 1 C9 H10 Cl N O2 InChI=1S/C9H10ClNO2/c1-2-
    13-9(12)11-8-5-3-4-7(10)6
    -8/h3-6H,2H2,1H3,(H,11,12
    );
    LBVUCHGNHUEOFH-UHFFFAOYSA-N    		 Clc1cc(NC(=O)OCC)ccc1; CCOC(=O)Nc1cccc(c
    1)Cl; CCOC(=O)Nc1cccc(Cl)c1    		 ethyl (3-chlorophenyl)carbamate
    12447
    A1AA7    		 1 C16 H23 N O InChI=1S/C16H23NO/c1-13(2
    )16(18)17-10-8-15(9-11-17
    )12-14-6-4-3-5-7-14/h3-7,
    13,15H,8-12H2,1-2H3;
    VACPZZBFCLJGKU-UHFFFAOYSA-N    		 O=C(C(C)C)N1CCC(Cc2ccccc2)CC1; CC(C)C(=O
    )N1CCC(CC1)Cc2ccccc2    		 1-(4-benzylpiperidin-1-yl)-2-methylpropan-1-one
    12448
    A1AA8    		 1 C7 H8 N2 O S InChI=1S/C7H8N2OS/c1-11-7
    -5(6(8)10)3-2-4-9-7/h2-4H
    ,1H3,(H2,8,10);
    YDYXNHSKBIZKFD-UHFFFAOYSA-N    		 CSc1ncccc1C(N)=O; CSc1c(cccn1)C(=O)N 2-(methylsulfanyl)pyridine-3-carboxamide
    12449
    A1AA9    		 1 C12 H16 N2 O InChI=1S/C12H16N2O/c13-12
    (15)10-6-2-3-7-11(10)14-8
    -4-1-5-9-14/h2-3,6-7H,1,4
    -5,8-9H2,(H2,13,15);
    VTXYPPVXMJMLCY-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)N)N2CCCCC2; NC(=O)c1cccc
    c1N1CCCCC1; NC(=O)c1ccccc1N2CCCCC2    		 2-(piperidin-1-yl)benzamide
    12450
    A1AAA    		 1 C17 H18 N8 InChI=1S/C17H18N8/c1-10-8
    -25(3)23-17(10)22-15-5-11
    -4-13(14-7-19-9-24(14)2)2
    1-16(18)12(11)6-20-15/h4-
    9H,1-3H3,(H2,18,21)(H,20,
    22,23);
    XPTAASNOZLTEFS-UHFFFAOYSA-N    		 Cn1cc(C)c(Nc2ncc3c(c2)cc(nc3N)c2cncn2C)n
    1; Cc1cn(nc1Nc2cc3cc(nc(c3cn2)N)c4cncn4C
    )C; Cn1cc(C)c(Nc2cc3cc(nc(N)c3cn2)c4cncn
    4C)n1    		 (3M)-N~6~-(1,4-dimethyl-1H-pyrazol-3-yl)-3-(1-methyl-1H-imidazol-5-yl)-2,7-naphthyridine-1,6-diamine
    12451
    A1AAB    		 4 C19 H17 F3 N8 O2 S InChI=1S/C19H17F3N8O2S/c1
    -9(32-3)14-13(8-24-17-15(
    14)27-10(2)33-17)29-18(31
    )28-11-6-12(19(20,21)22)1
    6(23-7-11)30-25-4-5-26-30
    /h4-9H,1-3H3,(H2,28,29,31
    );
    UVUPDKHEDALPJC-UHFFFAOYSA-N    		 Cc1nc2c(c(cnc2s1)NC(=O)Nc3cc(c(nc3)n4ncc
    n4)C(F)(F)F)C(C)OC; CO[CH](C)c1c(NC(=O)N
    c2cnc(n3nccn3)c(c2)C(F)(F)F)cnc4sc(C)nc1
    4; Cc1nc2c(c(cnc2s1)NC(=O)Nc3cc(c(nc3)n4
    nccn4)C(F)(F)F)[C@H](C)OC; FC(F)(F)c1cc(
    cnc1n1nccn1)NC(=O)Nc1cnc2sc(C)nc2c1C(C)O
    C; CO[C@@H](C)c1c(NC(=O)Nc2cnc(n3nccn3)c
    (c2)C(F)(F)F)cnc4sc(C)nc14    		 N-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea
    12452
    A1AAC    		 1 C26 H24 N8 O2 InChI=1S/C26H24N8O2/c1-16
    -10-17(5-7-22(16)36-19-8-
    9-34-23(12-19)28-15-30-34
    )31-24-20-11-18(4-6-21(20
    )27-14-29-24)32-25-33-26(
    2,3)13-35-25/h4-12,14-15H
    ,13H2,1-3H3,(H,32,33)(H,2
    7,29,31);
    SDEAXTCZPQIFQM-UHFFFAOYSA-N    		 Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)c
    cc1Oc5ccn6ncnc6c5; Cc1cc(ccc1Oc2ccn3c(c2
    )ncn3)Nc4c5cc(ccc5ncn4)NC6=NC(CO6)(C)C;
    CC1(C)N=C(Nc2cc3c(Nc4cc(C)c(Oc5cc6ncnn6c
    c5)cc4)ncnc3cc2)OC1    		 Tucatinib;
    N~6~-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-N~4~-(3-methyl-4-{[(4R)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]oxy}phenyl)quinazoline-4,6-diamine;
    Tukysa;
    ONT-380;
    ARRY-380
    12453
    A1AAD    		 2 C35 H34 Cl F7 N10 O3 InChI=1S/C35H34ClF7N10O3/
    c1-32(2,35(41,42)43)16-34
    (20-6-3-18(4-7-20)24-14-4
    6-53(50-24)21-8-9-21)28(5
    4)51(30(44)48-34)25(15-56
    -31(55)49-33(11-12-33)27(
    37)38)19-5-10-23(36)22(13
    -19)26-45-17-47-52(26)29(
    39)40/h3-7,10,13-14,17,21
    ,25,27,29H,8-9,11-12,15-1
    6H2,1-2H3,(H2,44,48)(H,49
    ,55)/t25-,34-/m1/s1;
    PZNXPIKYOCIJGV-QCBOHVIISA-N    		 CC(C)(CC1(C(=O)N(C(=N)N1)C(COC(=O)NC2(CC
    2)C(F)F)c3ccc(c(c3)c4ncnn4C(F)F)Cl)c5ccc
    (cc5)c6cnn(n6)C7CC7)C(F)(F)F; CC(C)(C[C@
    @]1(NC(=N)N([C@H](COC(=O)NC2(CC2)C(F)F)c
    3ccc(Cl)c(c3)c4ncnn4C(F)F)C1=O)c5ccc(cc5
    )c6cnn(n6)C7CC7)C(F)(F)F; [H]/N=C\1/N[C@
    ](C(=O)N1[C@H](COC(=O)NC2(CC2)C(F)F)c3cc
    c(c(c3)c4ncnn4C(F)F)Cl)(CC(C)(C)C(F)(F)F
    )c5ccc(cc5)c6cnn(n6)C7CC7; CC(C)(C[C]1(N
    C(=N)N([CH](COC(=O)NC2(CC2)C(F)F)c3ccc(C
    l)c(c3)c4ncnn4C(F)F)C1=O)c5ccc(cc5)c6cnn
    (n6)C7CC7)C(F)(F)F; FC(F)n1ncnc1c1cc(ccc
    1Cl)C(COC(=O)NC1(CC1)C(F)F)N1C(=O)C(CC(C
    )(C)C(F)(F)F)(NC1=N)c1ccc(cc1)c1cnn(n1)C
    1CC1    		 (2S)-2-{(3M)-4-chloro-3-[1-(difluoromethyl)-1H-1,2,4-triazol-5-yl]phenyl}-2-[(2E,4R)-4-[4-(2-cyclopropyl-2H-1,2,3-triazol-4-yl)phenyl]-2-imino-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]ethyl [1-(difluoromethyl)cyclopropyl]carbamate
    12454
    A1AAE    		 1 C14 H16 N6 InChI=1S/C14H16N6/c1-3-17
    -13-5-9-4-11(12-7-16-8-20
    (12)2)19-14(15)10(9)6-18-
    13/h4-8H,3H2,1-2H3,(H2,15
    ,19)(H,17,18);
    ZZRQLAUQECWGOR-UHFFFAOYSA-N    		 Cn1cncc1c1nc(N)c2cnc(NCC)cc2c1; CCNc1cc2
    cc(nc(N)c2cn1)c3cncn3C; CCNc1cc2cc(nc(c2
    cn1)N)c3cncn3C    		 (3M)-N~6~-ethyl-3-(1-methyl-1H-imidazol-5-yl)-2,7-naphthyridine-1,6-diamine
    12455
    A1AAF    		 1 C20 H18 Cl N5 O4 S InChI=1S/C20H18ClN5O4S/c1
    -22-17-13-18(25-12(24-17)
    6-4-9-3-5-11(21)31-9)26(8
    -23-13)14-10-7-20(10,19(2
    9)30-2)16(28)15(14)27/h3,
    5,8,10,14-16,27-28H,7H2,1
    -2H3,(H,22,24,25)/t10?,14
    ?,15?,16?,20-/m0/s1;
    OXHKHNQYCDYUIU-LJARFEBYSA-N    		 CNc1c2c(nc(n1)C#Cc3ccc(s3)Cl)n(cn2)[C@@H
    ]4[C@H]5C[C@]5([C@H]([C@H]4O)O)C(=O)OC;
    CNc1nc(nc2n(cnc12)[C@H]3[C@H](O)[C@H](O)
    [C@@]4(C[C@H]34)C(=O)OC)C#Cc5sc(Cl)cc5;
    CNc1c2c(nc(n1)C#Cc3ccc(s3)Cl)n(cn2)C4C5C
    C5(C(C4O)O)C(=O)OC; CNc1nc(nc2n(cnc12)[C
    H]3[CH](O)[CH](O)[C]4(C[CH]34)C(=O)OC)C#
    Cc5sc(Cl)cc5; Clc1ccc(C#Cc2nc(NC)c3ncn(C
    4C5CC5(C(=O)OC)C(O)C4O)c3n2)s1    		 methyl (1S,2R,3S,4R,5R)-4-{2-[(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)-9H-purin-9-yl}-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxylate
    12456
    A1AAG    		 1 C14 H25 N2 O8 P InChI=1S/C14H25N2O8P/c1-3
    -15-13(20)11(16-9(2)17)6-
    7-25(23,24)8-10(14(21)22)
    4-5-12(18)19/h10-11H,3-8H
    2,1-2H3,(H,15,20)(H,16,17
    )(H,18,19)(H,21,22)(H,23,
    24)/t10-,11+/m1/s1;
    FBTVOHNDHFNRHH-MNOVXSKESA-N    		 CCNC(=O)[CH](CC[P](O)(=O)C[CH](CCC(O)=O)
    C(O)=O)NC(C)=O; CCNC(=O)[C@H](CC[P](O)(=
    O)C[C@@H](CCC(O)=O)C(O)=O)NC(C)=O; CCNC(
    =O)[C@H](CCP(=O)(C[C@@H](CCC(=O)O)C(=O)O
    )O)NC(=O)C; CCNC(=O)C(CCP(=O)(CC(CCC(=O)
    O)C(=O)O)O)NC(=O)C; OC(=O)CCC(CP(=O)(O)C
    CC(NC(C)=O)C(=O)NCC)C(=O)O    		 (2S)-2-{[(S)-[(3S)-3-acetamido-4-(ethylamino)-4-oxobutyl](hydroxy)phosphoryl]methyl}pentanedioic acid
    12457
    A1AAJ    		 1 C8 H15 N O6 InChI=1S/C8H15NO6/c1-3(11
    )9-5-7(13)6(12)4(2-10)15-
    8(5)14/h4-8,10,12-14H,2H2
    ,1H3,(H,9,11)/t4-,5+,6+,7
    -,8-/m1/s1;
    OVRNDRQMDRJTHS-DWOUCZDBSA-N    		 CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O
    )[C@@H]1O; CC(=O)N[CH]1[CH](O)O[CH](CO)[
    CH](O)[CH]1O; OC1OC(CO)C(O)C(O)C1NC(C)=O
    ; CC(=O)NC1C(C(C(OC1O)CO)O)O; CC(=O)N[C@
    H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O    		 N-Acetyl-D-Talosamine
    12458
    A1AAK    		 3 C42 H54 N4 O6 InChI=1S/C42H54N4O6/c47-4
    0(48)37(34-10-13-43-22-34
    )19-28-4-1-7-31(16-28)25-
    46(26-32-8-2-5-29(17-32)2
    0-38(41(49)50)35-11-14-44
    -23-35)27-33-9-3-6-30(18-
    33)21-39(42(51)52)36-12-1
    5-45-24-36/h1-9,16-18,34-
    39,43-45H,10-15,19-27H2,(
    H,47,48)(H,49,50)(H,51,52
    )/t34-,35-,36-,37-,38-,39
    -/m0/s1;
    BRLGERLDHZRETI-BGBFCPIGSA-N    		 c1cc(cc(c1)CN(Cc2cccc(c2)C[C@@H]([C@H]3C
    CNC3)C(=O)O)Cc4cccc(c4)C[C@@H]([C@H]5CCN
    C5)C(=O)O)C[C@@H]([C@H]6CCNC6)C(=O)O; OC
    (=O)[C@@H](Cc1cccc(CN(Cc2cccc(C[C@@H]([C
    @H]3CCNC3)C(O)=O)c2)Cc4cccc(C[C@@H]([C@H
    ]5CCNC5)C(O)=O)c4)c1)[C@H]6CCNC6; OC(=O)
    [CH](Cc1cccc(CN(Cc2cccc(C[CH]([CH]3CCNC3
    )C(O)=O)c2)Cc4cccc(C[CH]([CH]5CCNC5)C(O)
    =O)c4)c1)[CH]6CCNC6; O=C(O)C(Cc1cccc(c1)
    CN(Cc1cccc(CC(C(=O)O)C2CCNC2)c1)Cc1cc(CC
    (C2CCNC2)C(=O)O)ccc1)C1CCNC1; c1cc(cc(c1
    )CN(Cc2cccc(c2)CC(C3CCNC3)C(=O)O)Cc4cccc
    (c4)CC(C5CCNC5)C(=O)O)CC(C6CCNC6)C(=O)O    		 muvalaplin ;
    (2S,2'S,2''S)-3,3',3''-[azaniumyltris(methylene-3,1-phenylene)]tris{2-[(3R)-pyrrolidin-1-ium-3-yl]propanoate}
    12459
    A1AAM    		 2 C27 H34 N4 O5 InChI=1S/C27H34N4O5/c32-2
    5(33)23(19-7-9-28-15-19)1
    3-17-3-1-5-21(11-17)30-27
    (36)31-22-6-2-4-18(12-22)
    14-24(26(34)35)20-8-10-29
    -16-20/h1-6,11-12,19-20,2
    3-24,28-29H,7-10,13-16H2,
    (H,32,33)(H,34,35)(H2,30,
    31,36)/t19-,20-,23-,24-/m
    0/s1;
    HICCAHJBPZUBFA-TZYAJKAJSA-N    		 OC(=O)[CH](Cc1cccc(NC(=O)Nc2cccc(C[CH]([
    CH]3CCNC3)C(O)=O)c2)c1)[CH]4CCNC4; O=C(O
    )C(Cc1cc(ccc1)NC(=O)Nc1cc(CC(C2CCNC2)C(=
    O)O)ccc1)C1CCNC1; c1cc(cc(c1)NC(=O)Nc2cc
    cc(c2)C[C@@H]([C@H]3CCNC3)C(=O)O)C[C@@H]
    ([C@H]4CCNC4)C(=O)O; c1cc(cc(c1)NC(=O)Nc
    2cccc(c2)CC(C3CCNC3)C(=O)O)CC(C4CCNC4)C(
    =O)O; OC(=O)[C@@H](Cc1cccc(NC(=O)Nc2cccc
    (C[C@@H]([C@H]3CCNC3)C(O)=O)c2)c1)[C@H]4
    CCNC4    		 (2S,2'S)-3,3'-[carbonylbis(azanediyl-3,1-phenylene)]bis{2-[(3R)-pyrrolidin-1-ium-3-yl]propanoate};
    LY3441732
    12460
    A1AAN    		 2 C27 H37 N7 O13 P3 S InChI=1S/C27H36N7O13P3S/c
    1-17-23(10-12-46-50(43,44
    )47-49(40,41)42)51-26(33(
    17)15-20-14-29-18(2)30-24
    (20)28)27(3,37)48(38,39)4
    5-11-9-21-16-34(32-31-21)
    22(25(35)36)13-19-7-5-4-6
    -8-19/h4-8,14,16,22,37H,9
    -13,15H2,1-3H3,(H6-,28,29
    ,30,35,36,38,39,40,41,42,
    43,44)/p+1/t22-,27+/m1/s1;
    SNCWGRJABBQATK-AMGIVPHBSA-O    		 Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(
    O)=O)sc2[C](C)(O)[P](O)(=O)OCCc3cn(nn3)[
    CH](Cc4ccccc4)C(O)=O)c(N)n1; Cc1ncc(C[n+
    ]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@
    @](C)(O)[P](O)(=O)OCCc3cn(nn3)[C@H](Cc4c
    cccc4)C(O)=O)c(N)n1; Cc1c(sc([n+]1Cc2cnc
    (nc2N)C)C(C)(O)P(=O)(O)OCCc3cn(nn3)C(Cc4
    ccccc4)C(=O)O)CCOP(=O)(O)OP(=O)(O)O; Cc1
    c(sc([n+]1Cc2cnc(nc2N)C)[C@@](C)(O)P(=O)
    (O)OCCc3cn(nn3)[C@H](Cc4ccccc4)C(=O)O)CC
    OP(=O)(O)OP(=O)(O)O; OP(=O)(OCCc1cn(nn1)
    C(Cc1ccccc1)C(=O)O)C(C)(O)c1sc(CCOP(=O)(
    O)OP(=O)(O)O)c(C)[n+]1Cc1cnc(C)nc1N    		 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1S)-1-[(S)-(2-{1-[(1R)-1-carboxy-2-phenylethyl]-1H-1,2,3-triazol-4-yl}ethoxy)(hydroxy)phosphoryl]-1-hydroxyethyl}-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
    12461
    A1AAQ    		 0 C21 H21 N5 O2 InChI=1S/C21H21N5O2/c22-2
    0(23)14-4-8-18(9-5-14)27-
    12-16-2-1-3-17(26-16)13-2
    8-19-10-6-15(7-11-19)21(2
    4)25/h1-11H,12-13H2,(H3,2
    2,23)(H3,24,25);
    UDMQJIVHWQYKTJ-UHFFFAOYSA-N    		 NC(=N)c1ccc(OCc2cccc(COc3ccc(cc3)C(N)=N)
    n2)cc1; [H]/N=C(\N)/c1ccc(cc1)OCc2nc(ccc
    2)COc3ccc(cc3)/C(=N\[H])/N; c1cc(nc(c1)C
    Oc2ccc(cc2)C(=N)N)COc3ccc(cc3)C(=N)N; N=
    C(N)c1ccc(cc1)OCc1cccc(COc2ccc(cc2)C(=N)
    N)n1    		 4,4'-[pyridine-2,6-diylbis(methyleneoxy)]di(benzene-1-carboximidamide)
    12462
    A1AAR    		 1 C20 H24 N4 O3 InChI=1S/C20H24N4O3/c1-12
    -3-8-17(14-4-6-16(25)7-5-
    14)24(11-12)20(27)19(26)2
    3-15-9-13(2)18(21)22-10-1
    5/h4-7,9-10,12,17,25H,3,8
    ,11H2,1-2H3,(H2,21,22)(H,
    23,26)/t12-,17+/m0/s1;
    HMVOCICCTIDOOG-YVEFUNNKSA-N    		 C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cnc(N)c(C
    )c2)c3ccc(O)cc3; CC1CCC(c2ccc(O)cc2)N(C1
    )C(=O)C(=O)Nc1cc(C)c(N)nc1; C[C@H]1CC[C@
    @H](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc
    (O)cc3; Cc1cc(cnc1N)NC(=O)C(=O)N2C[C@H](
    CC[C@@H]2c3ccc(cc3)O)C; Cc1cc(cnc1N)NC(=
    O)C(=O)N2CC(CCC2c3ccc(cc3)O)C    		 N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(4-hydroxyphenyl)-5-methylpiperidin-1-yl]-2-oxoacetamide
    12463
    A1AAS    		 1 C18 H22 N4 O2 InChI=1S/C18H22N4O2/c1-13
    -10-14(12-19-11-13)20-17(
    23)18(24)22-9-4-3-6-16(22
    )15-7-5-8-21(15)2/h5,7-8,
    10-12,16H,3-4,6,9H2,1-2H3
    ,(H,20,23)/t16-/m1/s1;
    LOEKIZPFXJEWMS-MRXNPFEDSA-N    		 Cc1cc(cnc1)NC(=O)C(=O)N2CCCCC2c3cccn3C;
    Cn1cccc1[C@H]2CCCCN2C(=O)C(=O)Nc3cncc(C)
    c3; Cc1cc(cnc1)NC(=O)C(=O)N2CCCC[C@@H]2c
    3cccn3C; Cn1cccc1[CH]2CCCCN2C(=O)C(=O)Nc
    3cncc(C)c3; O=C(C(=O)Nc1cc(C)cnc1)N1CCCC
    C1c1cccn1C    		 N-(5-methylpyridin-3-yl)-2-[(2R)-2-(1-methyl-1H-pyrrol-2-yl)piperidin-1-yl]-2-oxoacetamide
    12464
    A1AAT    		 1 C20 H24 N4 O2 InChI=1S/C20H24N4O2/c1-13
    -8-9-17(15-6-4-3-5-7-15)2
    4(12-13)20(26)19(25)23-16
    -10-14(2)18(21)22-11-16/h
    3-7,10-11,13,17H,8-9,12H2
    ,1-2H3,(H2,21,22)(H,23,25
    )/t13-,17+/m0/s1;
    NMFOHKBBJRAXGJ-SUMWQHHRSA-N    		 Cc1cc(cnc1N)NC(=O)C(=O)N2C[C@H](CC[C@@H]
    2c3ccccc3)C; Cc1cc(cnc1N)NC(=O)C(=O)N2CC
    (CCC2c3ccccc3)C; C[CH]1CC[CH](N(C1)C(=O)
    C(=O)Nc2cnc(N)c(C)c2)c3ccccc3; C[C@H]1CC
    [C@@H](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3
    ccccc3; CC1CCC(c2ccccc2)N(C1)C(=O)C(=O)N
    c1cc(C)c(N)nc1    		 N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetamide
    12465
    A1AAU    		 1 C20 H22 N4 O3 InChI=1S/C20H22N4O3/c1-13
    -7-8-17(14-5-3-2-4-6-14)2
    4(12-13)20(27)19(26)23-16
    -9-15(18(21)25)10-22-11-1
    6/h2-6,9-11,13,17H,7-8,12
    H2,1H3,(H2,21,25)(H,23,26
    )/t13-,17+/m0/s1;
    WOYROHAMDDQRBO-SUMWQHHRSA-N    		 CC1CCC(c2ccccc2)N(C1)C(=O)C(=O)Nc1cc(cnc
    1)C(N)=O; CC1CCC(N(C1)C(=O)C(=O)Nc2cc(cn
    c2)C(=O)N)c3ccccc3; C[C@H]1CC[C@@H](N(C1
    )C(=O)C(=O)Nc2cc(cnc2)C(=O)N)c3ccccc3; C
    [CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cncc(c2)C(
    N)=O)c3ccccc3; C[C@H]1CC[C@@H](N(C1)C(=O
    )C(=O)Nc2cncc(c2)C(N)=O)c3ccccc3    		 5-{2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl](oxo)acetamido}pyridine-3-carboxamide
    12466
    A1AAV    		 1 C21 H23 N5 O2 S InChI=1S/C21H23N5O2S/c1-1
    2-3-5-17(14-4-6-18-16(8-1
    4)24-11-29-18)26(10-12)21
    (28)20(27)25-15-7-13(2)19
    (22)23-9-15/h4,6-9,11-12,
    17H,3,5,10H2,1-2H3,(H2,22
    ,23)(H,25,27)/t12-,17+/m0
    /s1;
    NXXBDYHMHHINFC-YVEFUNNKSA-N    		 C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cnc(N)c(C
    )c2)c3ccc4scnc4c3; C[C@H]1CC[C@@H](N(C1)
    C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc4scnc4c3;
    Cc1cc(cnc1N)NC(=O)C(=O)N2CC(CCC2c3ccc4c
    (c3)ncs4)C; Cc1cc(cnc1N)NC(=O)C(=O)N2C[C
    @H](CC[C@@H]2c3ccc4c(c3)ncs4)C; Cc1cc(cn
    c1N)NC(=O)C(=O)N1CC(C)CCC1c1cc2ncsc2cc1    		 N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;
    TNG908
    12467
    A1AAW    		 1 C24 H26 N6 O InChI=1S/C24H26N6O/c1-4-2
    2(31)29-7-9-30(10-8-29)24
    -18-11-16(3)17(12-21(18)2
    5-14-26-24)23-15(2)5-6-20
    -19(23)13-27-28-20/h5-6,1
    1-14H,4,7-10H2,1-3H3,(H,2
    7,28);
    YBVLCRFLZWBNTJ-UHFFFAOYSA-N    		 CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4c(cc
    c5c4c[nH]n5)C)C; CCC(=O)N1CCN(CC1)c2ncnc
    3cc(c(C)cc23)c4c(C)ccc5n[nH]cc45; CCC(=O
    )N1CCN(CC1)c1ncnc2cc(c3c(C)ccc4n[NH]cc34
    )c(C)cc21    		 1-{4-[(7M)-6-methyl-7-(5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
    12468
    A1AAX    		 4 C30 H45 N7 O23 P4 InChI=1S/C30H45N7O23P4/c3
    1-26-21-28(34-12-33-26)37
    (13-35-21)30-25(59-62(48,
    49)50)23(45)16(58-30)11-5
    6-64(53,54)60-63(51,52)55
    -10-15-22(44)24(46)29(57-
    15)36-5-1-17(14(9-36)27(3
    2)47)61(6-2-18(38)39,7-3-
    19(40)41)8-4-20(42)43/h1,
    5,9,12-13,15-17,22-25,29-
    30,44-46,61H,2-4,6-8,10-1
    1H2,(H2,32,47)(H,38,39)(H
    ,40,41)(H,42,43)(H,51,52)
    (H,53,54)(H2,31,33,34)(H2
    ,48,49,50)/t15-,16-,17-,2
    2-,23-,24-,25-,29-,30-/m1
    /s1;
    JKBBAKXQOZUNQB-OUZSCQEMSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC4C(C(C(O4)N5C=CC(C(=C5)C(=O)N
    )P(CCC(=O)O)(CCC(=O)O)CCC(=O)O)O)O)O)OP(
    =O)(O)O)N; NC(=O)C1=CN(C=C[CH]1[PH](CCC(
    O)=O)(CCC(O)=O)CCC(O)=O)[CH]2O[CH](CO[P]
    (O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P]
    (O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)
    [CH]2O; O=C(O)CCP(CCC(=O)O)(CCC(=O)O)C1C
    =CN(C=C1C(N)=O)C1OC(COP(=O)(O)OP(=O)(O)O
    CC2OC(n3cnc4c(N)ncnc43)C(OP(=O)(O)O)C2O)
    C(O)C1O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](
    [C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@
    @H]4[C@H]([C@H]([C@@H](O4)N5C=C[C@H](C(=
    C5)C(=O)N)P(CCC(=O)O)(CCC(=O)O)CCC(=O)O)
    O)O)O)OP(=O)(O)O)N; NC(=O)C1=CN(C=C[C@H]
    1[PH](CCC(O)=O)(CCC(O)=O)CCC(O)=O)[C@@H]
    2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O
    [C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5
    c(N)ncnc45)[C@@H](O)[C@H]2O    		 3,3',3''-({(4R)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1,4-dihydropyridin-4-yl}-lambda~5~-phosphanetriyl)tripropanoic acid
    12469
    A1AAY    		 2 C28 H26 N4 O InChI=1S/C28H26N4O/c1-31(
    2)23-16-17-32(19-23)28(33
    )22-13-15-27-25(18-22)26(
    29-30-27)14-12-21-10-6-7-
    11-24(21)20-8-4-3-5-9-20/
    h3-11,13,15,18,23H,16-17,
    19H2,1-2H3,(H,29,30)/t23-
    /m1/s1;
    ZRBBUAGMFWALNG-HSZRJFAPSA-N    		 CN(C)C1CCN(C1)C(=O)c2ccc3c(c2)c(n[nH]3)C
    #Cc4ccccc4c5ccccc5; CN(C)[CH]1CCN(C1)C(=
    O)c2ccc3[nH]nc(C#Cc4ccccc4c5ccccc5)c3c2;
    CN(C)[C@@H]1CCN(C1)C(=O)c2ccc3c(c2)c(n[
    nH]3)C#Cc4ccccc4c5ccccc5; CN(C)C1CCN(C1)
    C(=O)c1cc2c(cc1)[NH]nc2C#Cc1ccccc1c1cccc
    c1; CN(C)[C@@H]1CCN(C1)C(=O)c2ccc3[nH]nc
    (C#Cc4ccccc4c5ccccc5)c3c2    		 {3-[([1,1'-biphenyl]-2-yl)ethynyl]-1H-indazol-5-yl}[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
    12470
    A1AAZ    		 0 C10 H15 N2 O7 P S InChI=1S/C10H15N2O7PS/c1-
    5-3-12(10(21)11-9(5)14)8-
    2-6(13)7(19-8)4-18-20(15,
    16)17/h3,6-8,13H,2,4H2,1H
    3,(H,11,14,21)(H2,15,16,1
    7)/t6-,7+,8+/m0/s1;
    YXUUMJVYADJTIF-XLPZGREQSA-N    		 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O
    2)C(=S)NC1=O; O=P(O)(O)OCC1OC(CC1O)N1C=C
    (C)C(=O)NC1=S; CC1=CN(C(=S)NC1=O)[C@H]2C
    [C@@H]([C@H](O2)COP(=O)(O)O)O; CC1=CN(C(
    =S)NC1=O)C2CC(C(O2)COP(=O)(O)O)O; CC1=CN
    ([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)
    C(=S)NC1=O    		 2-thio-thymidine
    12471
    A1AB0    		 1 C11 H10 N2 InChI=1S/C11H10N2/c12-10-
    6-7-13-11(8-10)9-4-2-1-3-
    5-9/h1-8H,(H2,12,13);
    CHVKPWIABFICLK-UHFFFAOYSA-N    		 Nc1ccnc(c1)c2ccccc2; Nc1ccnc(c1)c1ccccc1
    ; c1ccc(cc1)c2cc(ccn2)N    		 2-phenylpyridin-4-amine
    12472
    A1AB3    		 0 C17 H14 N6 O S InChI=1S/C17H14N6OS/c18-1
    5(19)8-1-2-9-10(7-8)23-17
    (22-9)12-4-3-11(24-12)13-
    5-6-14(25-13)16(20)21/h1-
    7H,(H3,18,19)(H3,20,21)(H
    ,22,23);
    UUWSLLFRNHISGE-UHFFFAOYSA-N    		 NC(=N)c1sc(cc1)c2oc(cc2)c3[nH]c4cc(ccc4n
    3)C(N)=N; NC(=N)c1ccc(s1)c1oc(cc1)c1nc2c
    cc(cc2[NH]1)C(=N)N; [H]/N=C(/c1ccc2c(c1)
    [nH]c(n2)c3ccc(o3)c4ccc(s4)/C(=N\[H])/N)
    \N; c1cc2c(cc1C(=N)N)[nH]c(n2)c3ccc(o3)c
    4ccc(s4)C(=N)N    		 (2M)-2-[(5P)-5-(5-carbamimidoylthiophen-2-yl)furan-2-yl]-1H-benzimidazole-6-carboximidamide
    12473
    A1AB5    		 8 C17 H15 N3 O2 InChI=1S/C17H15N3O2/c1-10
    -6-12-7-15-16(22-9-21-15)
    8-14(12)17(20-19-10)11-2-
    4-13(18)5-3-11/h2-5,7-8H,
    6,9,18H2,1H3;
    LFBZZHVSGAHQPP-UHFFFAOYSA-N    		 CC1=NN=C(c2ccc(N)cc2)c3cc4OCOc4cc3C1; Nc
    1ccc(cc1)C1=NN=C(C)Cc2cc3OCOc3cc21; CC1=
    NN=C(c2cc3c(cc2C1)OCO3)c4ccc(cc4)N    		 4-[(5S,8R)-8-methyl-6,7,8,9-tetrahydro-2H,5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]aniline
    12474
    A1AB6    		 1 C25 H19 F5 N4 O3 InChI=1S/C25H19F5N4O3/c26
    -19-7-10-21(22(27)11-19)2
    4(36,13-34-15-31-14-33-34
    )12-32-23(35)18-3-1-16(2-
    4-18)17-5-8-20(9-6-17)37-
    25(28,29)30/h1-11,14-15,3
    6H,12-13H2,(H,32,35)/t24-
    /m0/s1;
    QMPFWCWUYMNPNU-DEOSSOPVSA-N    		 c1cc(ccc1c2ccc(cc2)OC(F)(F)F)C(=O)NCC(Cn
    3cncn3)(c4ccc(cc4F)F)O; O[C](CNC(=O)c1cc
    c(cc1)c2ccc(OC(F)(F)F)cc2)(Cn3cncn3)c4cc
    c(F)cc4F; OC(CNC(=O)c1ccc(cc1)c1ccc(OC(F
    )(F)F)cc1)(Cn1cncn1)c1ccc(F)cc1F; c1cc(c
    cc1c2ccc(cc2)OC(F)(F)F)C(=O)NC[C@](Cn3cn
    cn3)(c4ccc(cc4F)F)O; O[C@@](CNC(=O)c1ccc
    (cc1)c2ccc(OC(F)(F)F)cc2)(Cn3cncn3)c4ccc
    (F)cc4F    		 N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-4'-(trifluoromethoxy)[1,1'-biphenyl]-4-carboxamide
    12475
    A1AB7    		 3 C24 H29 N7 O4 InChI=1S/C24H29N7O4/c1-16
    -18(23(29-30(16)2)24(34)2
    8-15-21(32)33)6-13-35-19-
    4-3-7-27-22(19)17-5-8-26-
    20(14-17)31-11-9-25-10-12
    -31/h3-5,7-8,14,25H,6,9-1
    3,15H2,1-2H3,(H,28,34)(H,
    32,33);
    DIEPVGQTGONRKV-UHFFFAOYSA-N    		 Cc1c(c(nn1C)C(=O)NCC(=O)O)CCOc2cccnc2c3c
    cnc(c3)N4CCNCC4; O=C(NCC(=O)O)c1nn(C)c(C
    )c1CCOc1cccnc1c1ccnc(c1)N1CCNCC1; Cn1nc(
    C(=O)NCC(O)=O)c(CCOc2cccnc2c3ccnc(c3)N4C
    CNCC4)c1C    		 N-[1,5-dimethyl-4-(2-{[(2M)-2'-(piperazin-1-yl)[2,4'-bipyridin]-3-yl]oxy}ethyl)-1H-pyrazole-3-carbonyl]glycine
    12476
    A1AB8    		 3 C31 H36 N6 O3 InChI=1S/C31H36N6O3/c1-22
    -25(30(34-35(22)2)31(38)3
    7-16-19-39-20-17-37)10-18
    -40-27-8-7-23-5-3-4-6-26(
    23)29(27)24-9-11-33-28(21
    -24)36-14-12-32-13-15-36/
    h3-9,11,21,32H,10,12-20H2
    ,1-2H3;
    DUUNCVRAOLWCAR-UHFFFAOYSA-N    		 Cn1nc(C(=O)N2CCOCC2)c(CCOc3ccc4ccccc4c3c
    5ccnc(c5)N6CCNCC6)c1C; O=C(c1nn(C)c(C)c1
    CCOc1ccc2ccccc2c1c1ccnc(c1)N1CCNCC1)N1CC
    OCC1; Cc1c(c(nn1C)C(=O)N2CCOCC2)CCOc3ccc
    4ccccc4c3c5ccnc(c5)N6CCNCC6    		 {1,5-dimethyl-4-[2-({(1P)-1-[2-(piperazin-1-yl)pyridin-4-yl]naphthalen-2-yl}oxy)ethyl]-1H-pyrazol-3-yl}(morpholin-4-yl)methanone
    12477
    A1AB9    		 15 C13 H8 Cl N5 O InChI=1S/C13H8ClN5O/c14-1
    2-9(5-15)13(17-6-16-12)18
    -8-1-2-10-7(3-8)4-11(20)1
    9-10/h1-3,6H,4H2,(H,19,20
    )(H,16,17,18);
    NYUGSENNHNQLPG-UHFFFAOYSA-N    		 c1cc2c(cc1Nc3c(c(ncn3)Cl)C#N)CC(=O)N2; C
    lc1ncnc(Nc2ccc3NC(=O)Cc3c2)c1C#N; N#Cc1c
    (Cl)ncnc1Nc1cc2CC(=O)Nc2cc1    		 4-chloro-6-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyrimidine-5-carbonitrile
    12478
    A1ABA    		 1 C12 H14 F3 N O2 InChI=1S/C12H14F3NO2/c13-
    12(14,15)10-1-2-11(9(7-10
    )8-17)16-3-5-18-6-4-16/h1
    -2,7,17H,3-6,8H2;
    KYVJYGRFMSNHDV-UHFFFAOYSA-N    		 OCc1cc(ccc1N2CCOCC2)C(F)(F)F; c1cc(c(cc1
    C(F)(F)F)CO)N2CCOCC2; FC(F)(F)c1cc(CO)c(
    cc1)N1CCOCC1    		 [2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]methanol
    12479
    A1ABB    		 1 C9 H6 O3 S InChI=1S/C9H6O3S/c10-9(11
    )8-4-3-7(13-8)6-2-1-5-12-
    6/h1-5H,(H,10,11);
    ZASUJVQPFQRFPQ-UHFFFAOYSA-N    		 OC(=O)c1ccc(s1)c1occc1; OC(=O)c1sc(cc1)c
    2occc2; c1cc(oc1)c2ccc(s2)C(=O)O    		 (5P)-5-(furan-2-yl)thiophene-2-carboxylic acid
    12480
    A1ABC    		 1 C10 H13 N O2 S InChI=1S/C10H13NO2S/c1-14
    (12,13)11-8-4-6-9-5-2-3-7
    -10(9)11/h2-3,5,7H,4,6,8H
    2,1H3;
    ZOPZYWPRKRGGTC-UHFFFAOYSA-N    		 CS(=O)(=O)N1CCCc2ccccc21; C[S](=O)(=O)N1
    CCCc2ccccc12; CS(=O)(=O)N1CCCc2c1cccc2    		 1-(methanesulfonyl)-1,2,3,4-tetrahydroquinoline
    12481
    A1ABD    		 1 C9 H11 N O2 InChI=1S/C9H11NO2/c1-2-10
    -8-5-3-7(4-6-8)9(11)12/h3
    -6,10H,2H2,1H3,(H,11,12);
    SWXFMMWYVSYQGF-UHFFFAOYSA-N    		 CCNc1ccc(cc1)C(O)=O; CCNc1ccc(cc1)C(=O)O 4-(ethylamino)benzoic acid
    12482
    A1ABE    		 0 C11 H8 O3 InChI=1S/C11H8O3/c12-11(1
    3)9-4-1-3-8(7-9)10-5-2-6-
    14-10/h1-7H,(H,12,13);
    RQVVFGRDMHDHNI-UHFFFAOYSA-N    		 OC(=O)c1cccc(c1)c2occc2; c1cc(cc(c1)C(=O
    )O)c2ccco2; O=C(O)c1cccc(c1)c1ccco1    		 (3M)-3-(furan-2-yl)benzoic acid
    12483
    A1ABF    		 1 C12 H8 N2 O InChI=1S/C12H8N2O/c13-9-1
    0-4-6-11(7-5-10)15-12-3-1
    -2-8-14-12/h1-8H;
    ZVQAOOXNUVKQML-UHFFFAOYSA-N    		 N#Cc1ccc(cc1)Oc1ccccn1; c1ccnc(c1)Oc2ccc
    (cc2)C#N; N#Cc1ccc(Oc2ccccn2)cc1    		 4-[(pyridin-2-yl)oxy]benzonitrile
    12484
    A1ABG    		 1 C15 H17 N3 S InChI=1S/C15H17N3S/c1-16-
    15(19)18(11-13-6-3-2-4-7-
    13)12-14-8-5-9-17-10-14/h
    2-10H,11-12H2,1H3,(H,16,1
    9);
    DSMRJWBOXYJVMG-UHFFFAOYSA-N    		 CNC(=S)N(Cc1ccccc1)Cc2cccnc2; CNC(=S)N(C
    c1ccccc1)Cc1cccnc1    		 N-benzyl-N'-methyl-N-[(pyridin-3-yl)methyl]thiourea
    12485
    A1ABH    		 1 C14 H10 Cl F N2 O InChI=1S/C14H10ClFN2O/c15
    -9-5-3-6-10(16)12(9)13-17
    -11-7-2-1-4-8(11)14(19)18
    -13/h1-7,13,17H,(H,18,19)
    /t13-/m0/s1;
    DUZLGCVFNSELGL-ZDUSSCGKSA-N    		 Fc1cccc(Cl)c1[C@@H]2NC(=O)c3ccccc3N2; c1
    ccc2c(c1)C(=O)NC(N2)c3c(cccc3Cl)F; c1ccc
    2c(c1)C(=O)N[C@H](N2)c3c(cccc3Cl)F; Fc1c
    ccc(Cl)c1C1Nc2ccccc2C(=O)N1; Fc1cccc(Cl)
    c1[CH]2NC(=O)c3ccccc3N2    		 (2S)-2-(2-chloro-6-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one
    12486
    A1ABI    		 1 C16 H19 N O4 InChI=1S/C16H19NO4/c1-4-2
    0-16(19)12-8-17(10(3)18)1
    3-11-7-5-6-9(2)14(11)21-1
    5(12)13/h5-7,12-13,15H,4,
    8H2,1-3H3/t12-,13+,15+/m1
    /s1;
    ZKBHRRUVLLYBJN-IPYPFGDCSA-N    		 O=C(OCC)C1CN(C2c3cccc(C)c3OC12)C(C)=O; C
    COC(=O)[CH]1CN([CH]2[CH]1Oc3c(C)cccc23)C
    (C)=O; CCOC(=O)C1CN(C2C1Oc3c2cccc3C)C(=O
    )C; CCOC(=O)[C@@H]1CN([C@@H]2[C@H]1Oc3c(
    C)cccc23)C(C)=O; CCOC(=O)[C@@H]1CN([C@@H
    ]2[C@H]1Oc3c2cccc3C)C(=O)C    		 ethyl (3R,3aS,8bS)-1-acetyl-5-methyl-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
    12487
    A1ABJ    		 1 C10 H13 N O4 S InChI=1S/C10H13NO4S/c12-6
    -5-11-7-9(13)8-3-1-2-4-10
    (8)16(11,14)15/h1-4,9,12-
    13H,5-7H2/t9-/m0/s1;
    JXKGNMMMIUVTPS-VIFPVBQESA-N    		 OC1CN(CCO)S(=O)(=O)c2ccccc21; OCCN1C[C@H
    ](O)c2ccccc2[S]1(=O)=O; c1ccc2c(c1)C(CN(
    S2(=O)=O)CCO)O; OCCN1C[CH](O)c2ccccc2[S]
    1(=O)=O; c1ccc2c(c1)[C@H](CN(S2(=O)=O)CC
    O)O    		 (4R)-4-hydroxy-2-(2-hydroxyethyl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione
    12488
    A1ABK    		 2 C13 H17 N O5 S InChI=1S/C13H17NO5S/c1-3-
    10-13(16)9-6-4-5-7-11(9)2
    0(17,18)14(10)8-12(15)19-
    2/h4-7,10,13,16H,3,8H2,1-
    2H3/t10-,13+/m1/s1;
    UMEAPODGVBXJKU-MFKMUULPSA-N    		 CCC1C(c2ccccc2S(=O)(=O)N1CC(=O)OC)O; CC[
    C@@H]1[C@H](c2ccccc2S(=O)(=O)N1CC(=O)OC)
    O; CC[CH]1[CH](O)c2ccccc2[S](=O)(=O)N1CC
    (=O)OC; CC[C@@H]1[C@@H](O)c2ccccc2[S](=O
    )(=O)N1CC(=O)OC; O=C(OC)CN1C(CC)C(O)c2cc
    ccc2S1(=O)=O    		 methyl [(3R,4S)-3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetate
    12489
    A1ABL    		 1 C12 H16 O3 InChI=1S/C12H16O3/c13-9-1
    0-3-1-2-4-12(10)15-11-5-7
    -14-8-6-11/h1-4,11,13H,5-
    9H2;
    RMRHXMQGVDIPCL-UHFFFAOYSA-N    		 OCc1ccccc1OC1CCOCC1; c1ccc(c(c1)CO)OC2CC
    OCC2; OCc1ccccc1OC2CCOCC2    		 {2-[(oxan-4-yl)oxy]phenyl}methanol
    12490
    A1ABM    		 1 C14 H16 N2 O2 InChI=1S/C14H16N2O2/c1-9-
    2-3-12-11(6-9)14-10(8-18-
    12)7-16-13(17)4-5-15(14)1
    6/h2-3,6,10,14H,4-5,7-8H2
    ,1H3/t10-,14-/m0/s1;
    HJFKKRPETMIKDW-HZMBPMFUSA-N    		 Cc1ccc2c(c1)[C@@H]3[C@@H](CN4N3CCC4=O)CO
    2; Cc1ccc2OC[CH]3CN4N(CCC4=O)[CH]3c2c1;
    Cc1ccc2c(c1)C3C(CN4N3CCC4=O)CO2; Cc1cc2C
    3N4CCC(=O)N4CC3COc2cc1; Cc1ccc2OC[C@@H]3
    CN4N(CCC4=O)[C@@H]3c2c1    		 (6aR,8R,12R,12aS)-2-methyl-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one
    12491
    A1ABN    		 1 C18 H25 N3 O InChI=1S/C18H25N3O/c19-18
    (22)15-11-21-9-8-20(10-13
    -6-7-13)12-16(21)17(15)14
    -4-2-1-3-5-14/h1-5,13,15-
    17H,6-12H2,(H2,19,22)/t15
    -,16-,17+/m1/s1;
    WOFJHRFOLYRTIS-ZACQAIPSSA-N    		 NC(=O)[C@@H]1CN2CCN(CC3CC3)C[C@@H]2[C@H]
    1c4ccccc4; NC(=O)C1CN2CCN(CC2C1c1ccccc1)
    CC1CC1; c1ccc(cc1)[C@H]2[C@@H](CN3[C@@H]
    2CN(CC3)CC4CC4)C(=O)N; NC(=O)[CH]1CN2CCN
    (CC3CC3)C[CH]2[CH]1c4ccccc4; c1ccc(cc1)C
    2C(CN3C2CN(CC3)CC4CC4)C(=O)N    		 (5R,7S,8R,8aS)-2-(cyclopropylmethyl)-8-phenyloctahydropyrrolo[1,2-a]pyrazine-7-carboxamide
    12492
    A1ABO    		 1 C6 H11 F3 N2 InChI=1S/C6H11F3N2/c7-6(8
    ,9)5-1-2-10-3-4-11-5/h5,1
    0-11H,1-4H2/t5-/m0/s1;
    FEWVFBNFNPVYAK-YFKPBYRVSA-N    		 FC(F)(F)[C@@H]1CCNCCN1; FC(F)(F)C1CCNCCN
    1; C1CNCCNC1C(F)(F)F; C1CNCCN[C@@H]1C(F)
    (F)F; FC(F)(F)[CH]1CCNCCN1    		 (5S)-5-(trifluoromethyl)-1,4-diazepane
    12493
    A1ABP    		 1 C9 H12 Cl N3 S InChI=1S/C9H12ClN3S/c10-8
    -3-1-7(2-4-8)5-6-12-9(14)
    13-11/h1-4H,5-6,11H2,(H2,
    12,13,14);
    ZLRCVMRQYKDFAL-UHFFFAOYSA-N    		 Clc1ccc(CCNC(=S)NN)cc1; NNC(=S)NCCc1ccc(
    Cl)cc1; c1cc(ccc1CCNC(=S)NN)Cl    		 N-[2-(4-chlorophenyl)ethyl]hydrazinecarbothioamide
    12494
    A1ABQ    		 1 C10 H11 F N2 S InChI=1S/C10H11FN2S/c1-7-
    6-12-10(14-7)13-9-4-2-8(1
    1)3-5-9/h2-5,7H,6H2,1H3,(
    H,12,13)/t7-/m0/s1;
    QAZPKSKUOOWBMI-ZETCQYMHSA-N    		 C[C@H]1CN=C(Nc2ccc(F)cc2)S1; C[C@H]1CN=C
    (S1)Nc2ccc(cc2)F; CC1CN=C(S1)Nc2ccc(cc2)
    F; C[CH]1CN=C(Nc2ccc(F)cc2)S1; CC1CN=C(N
    c2ccc(F)cc2)S1    		 (5S)-N-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
    12495
    A1ABR    		 1 C10 H7 N O2 InChI=1S/C10H7NO2/c11-5-7
    -6-13-9-4-2-1-3-8(9)10(7)
    12/h1-4,7H,6H2/t7-/m1/s1;
    MZZVBVGLGSXYBA-SSDOTTSWSA-N    		 O=C1[CH](COc2ccccc12)C#N; O=C1c2ccccc2OC
    C1C#N; c1ccc2c(c1)C(=O)C(CO2)C#N; c1ccc2
    c(c1)C(=O)[C@@H](CO2)C#N; O=C1[C@@H](COc
    2ccccc12)C#N    		 (3R)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-carbonitrile
    12496
    A1ABS    		 1 C13 H16 N2 O S InChI=1S/C13H16N2OS/c1-2-
    12(16)14-13(17)15-9-5-7-1
    0-6-3-4-8-11(10)15/h3-4,6
    ,8H,2,5,7,9H2,1H3,(H,14,1
    6,17);
    JIWDKCWXODYTFV-UHFFFAOYSA-N    		 CCC(=O)NC(=S)N1CCCc2ccccc21; CCC(=O)NC(=
    S)N1CCCc2ccccc12; CCC(=O)NC(=S)N1CCCc2c1
    cccc2    		 N-(3,4-dihydroquinoline-1(2H)-carbothioyl)propanamide
    12497
    A1ABT    		 1 C14 H17 N3 O InChI=1S/C14H17N3O/c1-15-
    8-10-9-17-13(18)6-7-16(17
    )14(10)11-4-2-3-5-12(11)1
    5/h2-5,10,14H,6-9H2,1H3/t
    10-,14+/m1/s1;
    YMPPAOWOIQRIMM-YGRLFVJLSA-N    		 CN1CC2CN3C(=O)CCN3C2c4c1cccc4; CN1C[C@@H
    ]2CN3N(CCC3=O)[C@@H]2c4ccccc14; CN1C[C@@
    H]2CN3C(=O)CCN3[C@@H]2c4c1cccc4; O=C1CCN
    2C3c4ccccc4N(C)CC3CN12; CN1C[CH]2CN3N(CC
    C3=O)[CH]2c4ccccc14    		 (6aR,8R,12R,12aS)-5-methyl-5,6a,7,10,11,12a-hexahydro-6H,9H-pyrazolo[1',2':1,2]pyrazolo[4,3-c]quinolin-9-one
    12498
    A1ABU    		 1 C13 H17 N3 O InChI=1S/C13H17N3O/c17-12
    -13(6-8-14-9-7-13)16(10-1
    5-12)11-4-2-1-3-5-11/h1-5
    ,14H,6-10H2,(H,15,17);
    HTQWGIHCFPWKAS-UHFFFAOYSA-N    		 c1ccc(cc1)N2CNC(=O)C23CCNCC3; O=C1NCN(c2
    ccccc2)C13CCNCC3; O=C1NCN(c2ccccc2)C21CC
    NCC2    		 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
    12499
    A1ABV    		 1 C11 H15 N O3 S InChI=1S/C11H15NO3S/c1-8(
    2)12-7-10(13)9-5-3-4-6-11
    (9)16(12,14)15/h3-6,8,10,
    13H,7H2,1-2H3/t10-/m1/s1;
    POZDFSDLONLUBY-SNVBAGLBSA-N    		 CC(C)N1C[C@H](c2ccccc2S1(=O)=O)O; CC(C)N
    1CC(c2ccccc2S1(=O)=O)O; CC(C)N1C[CH](O)c
    2ccccc2[S]1(=O)=O; CC(C)N1CC(O)c2ccccc2S
    1(=O)=O; CC(C)N1C[C@@H](O)c2ccccc2[S]1(=
    O)=O    		 (4S)-4-hydroxy-2-(propan-2-yl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione
    12500
    A1ABW    		 1 C16 H20 N2 O3 InChI=1S/C16H20N2O3/c19-1
    5-14-7-9-18(8-6-13(14)10-
    17-15)16(20)21-11-12-4-2-
    1-3-5-12/h1-5,13-14H,6-11
    H2,(H,17,19)/t13-,14+/m1/
    s1;
    YNKIXIFLPXUZOD-KGLIPLIRSA-N    		 O=C1NC[CH]2CCN(CC[CH]12)C(=O)OCc3ccccc3;
    O=C(OCc1ccccc1)N1CCC2CNC(=O)C2CC1; c1cc
    c(cc1)COC(=O)N2CC[C@@H]3CNC(=O)[C@H]3CC2
    ; O=C1NC[C@H]2CCN(CC[C@H]12)C(=O)OCc3ccc
    cc3; c1ccc(cc1)COC(=O)N2CCC3CNC(=O)C3CC2    		 benzyl (3aS,8aS)-1-oxooctahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate
    12501
    A1ABX    		 1 C11 H15 N O4 S InChI=1S/C11H15NO4S/c1-16
    -10-8-12(6-7-13)17(14,15)
    11-5-3-2-4-9(10)11/h2-5,1
    0,13H,6-8H2,1H3/t10-/m0/s
    1;
    FONIBLSHTNENTL-JTQLQIEISA-N    		 COC1CN(CCO)S(=O)(=O)c2ccccc21; CO[CH]1CN
    (CCO)[S](=O)(=O)c2ccccc12; CO[C@H]1CN(CC
    O)[S](=O)(=O)c2ccccc12; COC1CN(S(=O)(=O)
    c2c1cccc2)CCO; CO[C@H]1CN(S(=O)(=O)c2c1c
    ccc2)CCO    		 (4R)-2-(2-hydroxyethyl)-4-methoxy-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione
    12502
    A1ABY    		 1 C15 H20 N2 O3 InChI=1S/C15H20N2O3/c1-10
    (18)17-9-14(20-15-4-2-3-7
    -16-15)12-8-11(17)5-6-13(
    12)19/h2-4,7,11-14,19H,5-
    6,8-9H2,1H3/t11-,12-,13+,
    14-/m0/s1;
    FEMVTOSQVHQYPQ-FQUUOJAGSA-N    		 CC(=O)N1C[CH](Oc2ccccn2)[CH]3C[CH]1CC[CH
    ]3O; CC(=O)N1C[C@H](Oc2ccccn2)[C@H]3C[C@
    @H]1CC[C@H]3O; CC(=O)N1C[C@@H]([C@H]2C[C
    @@H]1CC[C@H]2O)Oc3ccccn3; CC(=O)N1CC(Oc2
    ccccn2)C2CC1CCC2O; CC(=O)N1CC(C2CC1CCC2O
    )Oc3ccccn3    		 1-{(1S,4R,5S,6R)-6-hydroxy-4-[(pyridin-2-yl)oxy]-2-azabicyclo[3.3.1]nonan-2-yl}ethan-1-one
    12503
    A1ABZ    		 2 C18 H19 N4 O7 P InChI=1S/C18H19N4O7P/c1-1
    0-16(23)14(12(7-20-10)9-2
    9-30(26,27)28)8-21-15(18(
    24)25)5-11-6-22-17-13(11)
    3-2-4-19-17/h2-4,6-8,20,2
    3H,5,9H2,1H3,(H,19,22)(H,
    24,25)(H2,26,27,28)/b14-8
    -,21-15+;
    DXWNFHNHJCXRNK-USDIAXPHSA-N    		 CC1=C(C(=CN=C(Cc2c[nH]c3c2cccn3)C(=O)O)C
    (=CN1)COP(=O)(O)O)O; CC1=C(O)C(=C\N=C(Cc
    2c[nH]c3ncccc23)C(O)=O)/C(=CN1)CO[P](O)(
    O)=O; CC1=C(/C(=C\N=C(/Cc2c[nH]c3c2cccn3
    )\C(=O)O)/C(=CN1)COP(=O)(O)O)O; CC1=C(O)
    C(=CN=C(Cc2c[nH]c3ncccc23)C(O)=O)C(=CN1)
    CO[P](O)(O)=O; O=C(O)C(\Cc1c[NH]c2ncccc2
    1)=N\C=C1/C(O)=C(C)NC=C1COP(=O)(O)O    		 (2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
    12504
    A1AC0    		 2 C18 H21 N O8 InChI=1S/C18H21NO8/c1-8-5
    -14(22)26-12-6-10(3-4-11(
    8)12)25-18-15(19-9(2)21)1
    7(24)16(23)13(7-20)27-18/
    h3-6,13,15-18,20,23-24H,7
    H2,1-2H3,(H,19,21)/t13-,1
    5-,16-,17-,18-/m1/s1;
    QCTHLCFVVACBSA-JVNHZCFISA-N    		 CC1=CC(=O)Oc2c1ccc(c2)O[C@H]3[C@@H]([C@H
    ]([C@@H]([C@H](O3)CO)O)O)NC(=O)C; CC(=O)
    NC1C(O)C(O)C(CO)OC1Oc1cc2OC(=O)C=C(C)c2c
    c1; CC1=CC(=O)Oc2c1ccc(c2)OC3C(C(C(C(O3)
    CO)O)O)NC(=O)C; CC(=O)N[CH]1[CH](O)[CH](
    O)[CH](CO)O[CH]1Oc2ccc3C(=CC(=O)Oc3c2)C;
    CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C
    O)O[C@H]1Oc2ccc3C(=CC(=O)Oc3c2)C    		 4-methyl-2-oxo-2H-1-benzopyran-7-yl 2-acetamido-2-deoxy-beta-D-glucopyranoside
    12505
    A1AC1    		 24 C20 H22 N2 O2 S InChI=1S/C20H22N2O2S/c1-3
    -25-18-11-7-6-10-17(18)21
    -19(23)12-14(2)22-13-15-8
    -4-5-9-16(15)20(22)24/h4-
    11,14H,3,12-13H2,1-2H3,(H
    ,21,23)/t14-/m1/s1;
    FIHKSVOKNUVXAB-CQSZACIVSA-N    		 CCSc1ccccc1NC(=O)CC(C)N2Cc3ccccc3C2=O; C
    CSc1ccccc1NC(=O)C[CH](C)N2Cc3ccccc3C2=O;
    CCSc1ccccc1NC(=O)CC(C)N1Cc2ccccc2C1=O;
    CCSc1ccccc1NC(=O)C[C@@H](C)N2Cc3ccccc3C2
    =O    		 (3R)-N-[2-(ethylsulfanyl)phenyl]-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide
    12506
    A1AC4    		 2 C32 H47 N5 O6 S InChI=1S/C32H47N5O6S/c1-2
    1(43-16-22-7-5-4-6-8-22)2
    6(30(41)35-9-11-42-12-10-
    35)34-27(38)24-15-36(29(4
    0)25-14-33-20-44-25)17-32
    (24)18-37(19-32)28(39)23-
    13-31(23,2)3/h14,20-24,26
    H,4-13,15-19H2,1-3H3,(H,3
    4,38)/t21-,23-,24?,26+/m1
    /s1;
    NGKYDOYICDCFRF-NZMKUBJDSA-N    		 O=C(N1CC2(CN(C2)C(=O)C2CC2(C)C)C(C1)C(=O
    )NC(C(=O)N1CCOCC1)C(C)OCC1CCCCC1)c1cncs1
    ; CC(C(C(=O)N1CCOCC1)NC(=O)C2CN(CC23CN(C
    3)C(=O)C4CC4(C)C)C(=O)c5cncs5)OCC6CCCCC6
    ; C[C@H]([C@@H](C(=O)N1CCOCC1)NC(=O)[C@@
    H]2CN(CC23CN(C3)C(=O)[C@H]4CC4(C)C)C(=O)
    c5cncs5)OCC6CCCCC6; C[CH](OCC1CCCCC1)[CH
    ](NC(=O)[CH]2CN(CC23CN(C3)C(=O)[CH]4CC4(
    C)C)C(=O)c5scnc5)C(=O)N6CCOCC6; C[C@@H](
    OCC1CCCCC1)[C@H](NC(=O)[C@@H]2CN(CC23CN(
    C3)C(=O)[C@H]4CC4(C)C)C(=O)c5scnc5)C(=O)
    N6CCOCC6    		 (8R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(morpholin-4-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropane-1-carbonyl]-6-(1,3-thiazole-5-carbonyl)-2,6-diazaspiro[3.4]octane-8-carboxamide
    12507
    A1AC5    		 2 C37 H52 N6 O5 InChI=1S/C37H52N6O5/c1-25
    (48-16-15-26-11-7-5-8-12-
    26)31(33(45)38-4)40-32(44
    )30-21-41(22-37(30)23-42(
    24-37)35(47)29-17-36(29,2
    )3)34(46)28-18-39-43(20-2
    8)19-27-13-9-6-10-14-27/h
    6,9-10,13-14,18,20,25-26,
    29-31H,5,7-8,11-12,15-17,
    19,21-24H2,1-4H3,(H,38,45
    )(H,40,44)/t25-,29-,30?,3
    1+/m1/s1;
    UVZNYNNQQMCMKG-XDOPDHMJSA-N    		 C[C@H]([C@@H](C(=O)NC)NC(=O)[C@@H]1CN(CC
    12CN(C2)C(=O)[C@H]3CC3(C)C)C(=O)c4cnn(c4
    )Cc5ccccc5)OCCC6CCCCC6; CNC(=O)[CH](NC(=
    O)[CH]1CN(CC12CN(C2)C(=O)[CH]3CC3(C)C)C(
    =O)c4cnn(Cc5ccccc5)c4)[CH](C)OCCC6CCCCC6
    ; CNC(=O)C(NC(=O)C1CN(CC21CN(C2)C(=O)C1C
    C1(C)C)C(=O)c1cn(Cc2ccccc2)nc1)C(C)OCCC1
    CCCCC1; CNC(=O)[C@@H](NC(=O)[C@@H]1CN(CC
    12CN(C2)C(=O)[C@H]3CC3(C)C)C(=O)c4cnn(Cc
    5ccccc5)c4)[C@@H](C)OCCC6CCCCC6; CC(C(C(
    =O)NC)NC(=O)C1CN(CC12CN(C2)C(=O)C3CC3(C)
    C)C(=O)c4cnn(c4)Cc5ccccc5)OCCC6CCCCC6    		 (8R)-6-(1-benzyl-1H-pyrazole-4-carbonyl)-N-[(2S,3R)-3-(2-cyclohexylethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropane-1-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxamide
    12508
    A1AC6    		 2 C19 H19 Br N2 O4 InChI=1S/C19H19BrN2O4/c1-
    25-17-10-15(7-4-13(17)9-1
    6-11-26-19(24)22-16)21-18
    (23)8-12-2-5-14(20)6-3-12
    /h2-7,10,16H,8-9,11H2,1H3
    ,(H,21,23)(H,22,24)/t16-/
    m0/s1;
    GVSSEJUGEJTADP-INIZCTEOSA-N    		 COc1cc(ccc1C[C@H]2COC(=O)N2)NC(=O)Cc3ccc
    (cc3)Br; Brc1ccc(cc1)CC(=O)Nc1cc(OC)c(CC
    2NC(=O)OC2)cc1; COc1cc(ccc1CC2COC(=O)N2)
    NC(=O)Cc3ccc(cc3)Br; COc1cc(NC(=O)Cc2ccc
    (Br)cc2)ccc1C[CH]3COC(=O)N3; COc1cc(NC(=
    O)Cc2ccc(Br)cc2)ccc1C[C@H]3COC(=O)N3    		 2-(4-bromophenyl)-N-(3-methoxy-4-{[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl}phenyl)acetamide
    12509
    A1AC7    		 0 C30 H30 N8 O InChI=1S/C30H30N8O/c1-19-
    13-28(37-30(31)33-19)35-2
    3-14-20(18-38(2)3)15-24(1
    7-23)36-29(39)21-7-6-8-22
    (16-21)34-27-11-12-32-26-
    10-5-4-9-25(26)27/h4-17H,
    18H2,1-3H3,(H,32,34)(H,36
    ,39)(H3,31,33,35,37)/p+1;
    FJKSIMNYGCBSRZ-UHFFFAOYSA-O    		 C[N+](C)Cc1cc(NC(=O)c2cccc(Nc3ccnc4ccccc
    34)c2)cc(Nc5cc(C)nc(N)n5)c1; Cc1cc(nc(n1
    )N)Nc2cc(cc(c2)NC(=O)c3cccc(c3)Nc4ccnc5c
    4cccc5)C[N+](C)C; Cc1cc(Nc2cc(C[NH+](C)C
    )cc(NC(=O)c3cccc(Nc4ccnc5ccccc54)c3)c2)n
    c(N)n1    		 N-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]-5-[(dimethylamino)methyl]phenyl}-3-[(quinolin-4-yl)amino]benzamide
    12510
    A1AC8    		 1 C28 H32 N3 O6 InChI=1S/C28H31N3O6/c1-18
    -24(27(32)36-3)26(21-11-7
    -12-22(15-21)31(34)35)25(
    19(2)29-18)28(33)37-23-13
    -8-14-30(17-23)16-20-9-5-
    4-6-10-20/h4-7,9-12,15,23
    ,26H,8,13-14,16-17H2,1-3H
    3,(H-,29,32,33,34,35)/p+1
    /t23-,26-/m1/s1;
    ZSDRHNUSGPVYDV-ZEQKJWHPSA-O    		 COC(=O)C1=C(C)NC(=C([C@@H]1c2cccc(c2)[N+
    ](O)=O)C(=O)O[C@@H]3CCCN(C3)Cc4ccccc4)C;
    O=[N+](O)c1cccc(c1)C1C(C(=O)OC)=C(C)NC(
    C)=C1C(=O)OC1CCCN(Cc2ccccc2)C1; CC1=C(C(
    C(=C(N1)C)C(=O)OC2CCCN(C2)Cc3ccccc3)c4cc
    cc(c4)[N+](=O)O)C(=O)OC; CC1=C([C@H](C(=
    C(N1)C)C(=O)O[C@@H]2CCCN(C2)Cc3ccccc3)c4
    cccc(c4)[N+](=O)O)C(=O)OC; COC(=O)C1=C(C
    )NC(=C([CH]1c2cccc(c2)[N+](O)=O)C(=O)O[C
    H]3CCCN(C3)Cc4ccccc4)C    		 (3R)-1-benzylpiperidin-3-yl methyl (2R,3R,4R,5R,6S)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate
    12511
    A1AC9    		 1 C38 H40 N2 O6 InChI=1S/C38H40N2O6/c1-39
    -15-13-25-20-32(42-4)34-2
    2-28(25)29(39)17-23-7-10-
    27(11-8-23)45-33-19-24(9-
    12-31(33)41-3)18-30-36-26
    (14-16-40(30)2)21-35(43-5
    )37(44-6)38(36)46-34/h7-1
    2,14,16,19-22,29-30H,13,1
    5,17-18H2,1-6H3/t29-,30?/
    m0/s1;
    OUHWUXGBWHCKDH-UFXYQILXSA-N    		 COc1ccc2C[C@@H]3N(C)C=Cc4cc(OC)c(OC)c(Oc
    5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC
    )c34; COc1ccc2C[CH]3N(C)C=Cc4cc(OC)c(OC)
    c(Oc5cc6[CH](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc
    5OC)c34; COc1c(OC)cc2C=CN(C)C3Cc4ccc(OC)
    c(c4)Oc4ccc(cc4)CC4c5cc(Oc1c32)c(OC)cc5C
    CN4C; CN1CCc2cc(c3cc2C1Cc4ccc(cc4)Oc5cc(
    ccc5OC)CC6c7c(cc(c(c7O3)OC)OC)C=CN6C)OC;
    CN1CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)Oc5cc(
    ccc5OC)CC6c7c(cc(c(c7O3)OC)OC)C=CN6C)OC    		 6,6',7,12-tetramethoxy-2,2'-dimethyl-1beta-3,4-didehydroberbaman
    12512
    A1ACA    		 15 C12 H8 Br Cl N4 O InChI=1S/C12H8BrClN4O/c13
    -8-5-15-12(14)18-11(8)16-
    7-1-2-9-6(3-7)4-10(19)17-
    9/h1-3,5H,4H2,(H,17,19)(H
    ,15,16,18);
    SJAZGXTVTZRNRI-UHFFFAOYSA-N    		 Brc1cnc(Cl)nc1Nc1cc2CC(=O)Nc2cc1; Clc1nc
    c(Br)c(Nc2ccc3NC(=O)Cc3c2)n1; c1cc2c(cc1
    Nc3c(cnc(n3)Cl)Br)CC(=O)N2    		 5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one
    12513
    A1ACB    		 15 C13 H11 Cl N4 O S InChI=1S/C13H11ClN4OS/c1-
    20-13-15-6-9(14)12(18-13)
    16-8-2-3-10-7(4-8)5-11(19
    )17-10/h2-4,6H,5H2,1H3,(H
    ,17,19)(H,15,16,18);
    WEMZFBNUWFOLKU-UHFFFAOYSA-N    		 CSc1ncc(c(n1)Nc2ccc3c(c2)CC(=O)N3)Cl; CS
    c1ncc(Cl)c(Nc2ccc3NC(=O)Cc3c2)n1; Clc1cn
    c(SC)nc1Nc1cc2CC(=O)Nc2cc1    		 5-{[5-chloro-2-(methylsulfanyl)pyrimidin-4-yl]amino}-1,3-dihydro-2H-indol-2-one
    12514
    A1ACC    		 15 C15 H9 Cl N6 O InChI=1S/C15H9ClN6O/c16-1
    2-5-13(22-15(21-12)9(6-17
    )7-18-22)19-10-1-2-11-8(3
    -10)4-14(23)20-11/h1-3,5,
    7,19H,4H2,(H,20,23);
    BOYDRCLOWAYCQF-UHFFFAOYSA-N    		 O=C1Cc2cc(ccc2N1)Nc1cc(Cl)nc2c(cnn12)C#N
    ; c1cc2c(cc1Nc3cc(nc4n3ncc4C#N)Cl)CC(=O)
    N2; Clc1cc(Nc2ccc3NC(=O)Cc3c2)n4ncc(C#N)
    c4n1    		 (8S)-5-chloro-7-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
    12515
    A1ACD    		 1 C11 H19 N2 O13 P3 InChI=1S/C11H19N2O13P3/c1
    -6-3-13(11(16)12-10(6)15)
    9-2-7(14)8(25-9)4-24-27(1
    7,18)5-28(19,20)26-29(21,
    22)23/h3,7-9,14H,2,4-5H2,
    1H3,(H,17,18)(H,19,20)(H,
    12,15,16)(H2,21,22,23)/t7
    -,8-,9-/m1/s1;
    AFUOLHFRDGMFSB-IWSPIJDZSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O; CC1=CN
    ([C@H]2C[C@@H](O)[C@@H](CO[P](O)(=O)C[P]
    (O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O; O=P(O
    )(O)OP(=O)(O)CP(=O)(O)OCC1OC(CC1O)N1C=C(
    C)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O
    2)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O; CC1=C
    N([CH]2C[CH](O)[CH](CO[P](O)(=O)C[P](O)(
    =O)O[P](O)(O)=O)O2)C(=O)NC1=O    		 1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
    12516
    A1ACE    		 2 C35 H39 N O6 InChI=1S/C35H39NO6/c1-33-
    13-12-25(38)16-23(33)10-1
    1-26-27-17-30-35(29(40)19
    -37,34(27,2)18-28(39)31(2
    6)33)42-32(41-30)22-8-6-2
    0(7-9-22)14-21-4-3-5-24(3
    6)15-21/h3-9,12-13,15-16,
    26-28,30-32,37,39H,10-11,
    14,17-19,36H2,1-2H3/t26-,
    27-,28+,30+,31+,32+,33-,3
    4-,35+/m0/s1;
    MPEPSOPXQDGEHP-XSZYCUJUSA-N    		 C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)
    C=C[C@]34C)[C@@H]1C[C@H]5O[C@H](O[C@@]25
    C(=O)CO)c6ccc(Cc7cccc(N)c7)cc6; C[C]12C[
    CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH
    ]1C[CH]5O[CH](O[C]25C(=O)CO)c6ccc(Cc7ccc
    c(N)c7)cc6; CC12CC(C3C(C1CC4C2(OC(O4)c5c
    cc(cc5)Cc6cccc(c6)N)C(=O)CO)CCC7=CC(=O)C
    =CC37C)O; C[C@]12C[C@@H]([C@H]3[C@H]([C@
    @H]1C[C@@H]4[C@]2(O[C@@H](O4)c5ccc(cc5)C
    c6cccc(c6)N)C(=O)CO)CCC7=CC(=O)C=C[C@]37
    C)O; Nc1cccc(c1)Cc1ccc(cc1)C1OC2CC3C4CCC
    5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)C
    O    		 (4aR,4bS,5R,6aS,6bS,8R,9aR,10aR,10bR)-8-{4-[(3-aminophenyl)methyl]phenyl}-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one
    12517
    A1ACH    		 1 C31 H33 F N6 O4 InChI=1S/C31H33FN6O4/c1-1
    7(39)38-16-26-22(20-6-2-3
    -7-24(20)35-26)14-28(38)3
    1(42)37-11-5-4-8-27(37)30
    (41)36-25(29(33)40)12-18-
    15-34-23-10-9-19(32)13-21
    (18)23/h2-3,6-7,9-10,13,1
    5,25,27-28,34-35H,4-5,8,1
    1-12,14,16H2,1H3,(H2,33,4
    0)(H,36,41)/t25-,27-,28-/
    m0/s1;
    VWCVSCYVDCSUOY-MYKRZTLLSA-N    		 CC(=O)N1Cc2c(c3ccccc3[nH]2)C[C@H]1C(=O)N
    4CCCC[C@H]4C(=O)N[C@@H](Cc5c[nH]c6c5cc(c
    c6)F)C(=O)N; CC(=O)N1Cc2[nH]c3ccccc3c2C[
    CH]1C(=O)N4CCCC[CH]4C(=O)N[CH](Cc5c[nH]c
    6ccc(F)cc56)C(N)=O; CC(=O)N1Cc2c(c3ccccc
    3[nH]2)CC1C(=O)N4CCCCC4C(=O)NC(Cc5c[nH]c
    6c5cc(cc6)F)C(=O)N; O=C(C1Cc2c3ccccc3[NH
    ]c2CN1C(C)=O)N1CCCCC1C(=O)NC(Cc1c[NH]c2c
    cc(F)cc21)C(N)=O; CC(=O)N1Cc2[nH]c3ccccc
    3c2C[C@H]1C(=O)N4CCCC[C@H]4C(=O)N[C@@H](
    Cc5c[nH]c6ccc(F)cc56)C(N)=O    		 Nalpha-{(2S)-1-[(3S)-2-acetyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidine-2-carbonyl}-5-fluoro-L-tryptophanamide
    12518
    A1ACI    		 2 C27 H33 N5 O4 InChI=1S/C27H33N5O4/c1-16
    (33)30-24(27(2,3)4)26(36)
    32-15-18(34)13-23(32)25(3
    5)28-14-17-9-10-21(22-11-
    12-29-31-22)20-8-6-5-7-19
    (17)20/h5-12,18,23-24,34H
    ,13-15H2,1-4H3,(H,28,35)(
    H,29,31)(H,30,33)/t18-,23
    +,24-/m1/s1;
    SURFMMPUSCEGRF-PUZWTLIVSA-N    		 CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O
    )NCc2ccc(c3cc[nH]n3)c4ccccc24)C(C)(C)C;
    CC(=O)N[CH](C(=O)N1C[CH](O)C[CH]1C(=O)NC
    c2ccc(c3cc[nH]n3)c4ccccc24)C(C)(C)C; CC(
    =O)NC(C(=O)N1CC(CC1C(=O)NCc2ccc(c3c2cccc
    3)c4cc[nH]n4)O)C(C)(C)C; CC(C)(C)C(NC(C)
    =O)C(=O)N1CC(O)CC1C(=O)NCc1ccc(c2cc[NH]n
    2)c2ccccc12; CC(=O)N[C@H](C(=O)N1C[C@@H]
    (C[C@H]1C(=O)NCc2ccc(c3c2cccc3)c4cc[nH]n
    4)O)C(C)(C)C    		 N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[(4P)-4-(1H-pyrazol-3-yl)naphthalen-1-yl]methyl}-L-prolinamide
    12519
    A1ACJ    		 8 C17 H15 Br N4 O6 InChI=1S/C17H15BrN4O6/c1-
    22-15(10-3-2-4-11(18)14(1
    0)27-6-5-23)21-12(13(24)1
    7(22)26)16(25)20-9-7-19-2
    8-8-9/h2-4,7-8,23-24H,5-6
    H2,1H3,(H,20,25);
    HNZOETDJOULZPF-UHFFFAOYSA-N    		 CN1C(=O)C(=C(N=C1c2cccc(Br)c2OCCO)C(=O)N
    c3conc3)O; CN1C(=NC(=C(C1=O)O)C(=O)Nc2cn
    oc2)c3cccc(c3OCCO)Br; O=C(Nc1conc1)C=1N=
    C(c2cccc(Br)c2OCCO)N(C)C(=O)C=1O    		 (2P)-2-[3-bromo-2-(2-hydroxyethoxy)phenyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
    12520
    A1ACK    		 1 C15 H18 N2 O2 InChI=1S/C15H18N2O2/c18-1
    4-13-7-9-17(8-6-12(13)10-
    16-14)15(19)11-4-2-1-3-5-
    11/h1-5,12-13H,6-10H2,(H,
    16,18)/t12-,13+/m1/s1;
    AAXSMHTZGVMTFZ-OLZOCXBDSA-N    		 O=C1NC[CH]2CCN(CC[CH]12)C(=O)c3ccccc3; O
    =C1NCC2CCN(CCC12)C(=O)c1ccccc1; O=C1NC[C
    @H]2CCN(CC[C@H]12)C(=O)c3ccccc3; c1ccc(c
    c1)C(=O)N2CCC3CNC(=O)C3CC2; c1ccc(cc1)C(
    =O)N2CC[C@@H]3CNC(=O)[C@H]3CC2    		 (3aS,8aS)-6-benzoyloctahydropyrrolo[3,4-d]azepin-1(2H)-one
    12521
    A1ACL    		 15 C12 H8 Cl2 N4 O InChI=1S/C12H8Cl2N4O/c13-
    10-11(14)15-5-16-12(10)17
    -7-1-2-8-6(3-7)4-9(19)18-
    8/h1-3,5H,4H2,(H,18,19)(H
    ,15,16,17);
    BBFLDVQVTYHLEG-UHFFFAOYSA-N    		 c1cc2c(cc1Nc3c(c(ncn3)Cl)Cl)CC(=O)N2; Cl
    c1ncnc(Nc2ccc3NC(=O)Cc3c2)c1Cl; Clc1c(Cl
    )ncnc1Nc1cc2CC(=O)Nc2cc1    		 5-[(5,6-dichloropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one
    12522
    A1ACN    		 2 C18 H19 N4 O7 P InChI=1S/C18H19N4O7P/c1-1
    0-16(23)14(12(7-20-10)9-2
    9-30(26,27)28)8-21-15(18(
    24)25)5-11-6-22-17-13(11)
    3-2-4-19-17/h2-4,6-8,15,2
    3H,5,9H2,1H3,(H,19,22)(H,
    24,25)(H2,26,27,28);
    FOBIZDVJDQACQK-UHFFFAOYSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](Cc2c[nH]c
    3ncccc23)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O
    )(O)O)/C=N/[C@@H](Cc2c[nH]c3c2cccn3)C(=O
    )O)O; Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](C
    c2c[nH]c3ncccc23)C(O)=O)c1O; Cc1c(c(c(cn
    1)COP(=O)(O)O)C=NC(Cc2c[nH]c3c2cccn3)C(=
    O)O)O; O=P(O)(O)OCc1cnc(C)c(O)c1/C=N/C(C
    c1c[NH]c2ncccc21)C(=O)O    		 (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-L-alanine
    12523
    A1ACP    		 2 C22 H19 F N4 O3 S InChI=1S/C22H19FN4O3S/c1-
    29-20-5-3-2-4-17(20)26-18
    -6-13-9-24-27(19(13)8-16(
    18)23)15-7-21(31-12-15)22
    (28)25-14-10-30-11-14/h2-
    9,12,14,26H,10-11H2,1H3,(
    H,25,28);
    GYCODKDGFRRIIQ-UHFFFAOYSA-N    		 COc1ccccc1Nc2cc3cnn(c4csc(c4)C(=O)NC5COC
    5)c3cc2F; COc1ccccc1Nc1cc2cnn(c3cc(sc3)C
    (=O)NC3COC3)c2cc1F; COc1ccccc1Nc2cc3cnn(
    c3cc2F)c4cc(sc4)C(=O)NC5COC5    		 (4P)-4-[6-fluoro-5-(2-methoxyanilino)-1H-indazol-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamide
    12524
    A1ACR    		 15 C13 H9 Cl2 N3 O InChI=1S/C13H9Cl2N3O/c14-
    9-6-16-12(15)5-11(9)17-8-
    1-2-10-7(3-8)4-13(19)18-1
    0/h1-3,5-6H,4H2,(H,16,17)
    (H,18,19);
    RHZXOSKCWDIAFP-UHFFFAOYSA-N    		 c1cc2c(cc1Nc3cc(ncc3Cl)Cl)CC(=O)N2; Clc1
    cc(Nc2ccc3NC(=O)Cc3c2)c(Cl)cn1; Clc1cc(N
    c2cc3CC(=O)Nc3cc2)c(Cl)cn1    		 5-[(2,5-dichloropyridin-4-yl)amino]-1,3-dihydro-2H-indol-2-one
    12525
    A1ACS    		 2 C25 H34 N4 O InChI=1S/C25H34N4O/c1-19(
    21-10-14-26-15-11-21)29-1
    6-12-23(13-17-29)27-25(30
    )28-24-9-5-8-22(24)18-20-
    6-3-2-4-7-20/h2-4,6-7,10-
    11,14-15,19,22-24H,5,8-9,
    12-13,16-18H2,1H3,(H2,27,
    28,30)/t19-,22+,24-/m0/s1;
    VTYNQXSOEMAIGY-KWOQKUFVSA-N    		 CC(c1ccncc1)N1CCC(NC(=O)NC2CCCC2Cc2ccccc
    2)CC1; CC(c1ccncc1)N2CCC(CC2)NC(=O)NC3CC
    CC3Cc4ccccc4; C[CH](N1CCC(CC1)NC(=O)N[CH
    ]2CCC[CH]2Cc3ccccc3)c4ccncc4; C[C@@H](c1
    ccncc1)N2CCC(CC2)NC(=O)N[C@H]3CCC[C@@H]3
    Cc4ccccc4; C[C@H](N1CCC(CC1)NC(=O)N[C@H]
    2CCC[C@@H]2Cc3ccccc3)c4ccncc4    		 N-[(1S,2R)-2-benzylcyclopentyl]-N'-{1-[(1S)-1-(pyridin-4-yl)ethyl]piperidin-4-yl}urea
    12526
    A1ACT    		 2 C23 H21 F N4 O3 S InChI=1S/C23H21FN4O3S/c1-
    13-19(9-22(32-13)23(29)26
    -15-11-31-12-15)28-20-8-1
    6(24)18(7-14(20)10-25-28)
    27-17-5-3-4-6-21(17)30-2/
    h3-10,15,27H,11-12H2,1-2H
    3,(H,26,29);
    HCBJDOHJSNTYMP-UHFFFAOYSA-N    		 Cc1sc(cc1n1ncc2cc(Nc3ccccc3OC)c(F)cc12)C
    (=O)NC1COC1; Cc1c(cc(s1)C(=O)NC2COC2)n3c
    4cc(c(cc4cn3)Nc5ccccc5OC)F; COc1ccccc1Nc
    2cc3cnn(c4cc(sc4C)C(=O)NC5COC5)c3cc2F    		 (4P)-4-[6-fluoro-5-(2-methoxyanilino)-1H-indazol-1-yl]-5-methyl-N-(oxetan-3-yl)thiophene-2-carboxamide
    12527
    A1ACV    		 2 C25 H27 N9 InChI=1S/C25H27N9/c1-34-3
    2-23(31-33-34)16-7-12-19-
    20(14-16)28-25-22(19)24(2
    7-18-10-8-17(26)9-11-18)2
    9-21(30-25)13-15-5-3-2-4-
    6-15/h2-7,12,14,17-18H,8-
    11,13,26H2,1H3,(H2,27,28,
    29,30)/t17-,18-;
    AZXXGVPWWKWGAE-IYARVYRRSA-N    		 Cn1nc(nn1)c2ccc3c(c2)[nH]c4c3c(nc(n4)Cc5
    ccccc5)NC6CCC(CC6)N; Cn1nnc(n1)c2ccc3c([
    nH]c4nc(Cc5ccccc5)nc(N[C@@H]6CC[C@@H](N)
    CC6)c34)c2; Cn1nnc(n1)c2ccc3c([nH]c4nc(C
    c5ccccc5)nc(N[CH]6CC[CH](N)CC6)c34)c2; C
    n1nc(nn1)c1cc2[NH]c3nc(Cc4ccccc4)nc(NC4C
    CC(N)CC4)c3c2cc1    		 (1r,4r)-N~1~-[(7P)-2-benzyl-7-(2-methyl-2H-tetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine
    12528
    A1ACW    		 15 C12 H8 Cl F N4 O InChI=1S/C12H8ClFN4O/c13-
    12-15-5-8(14)11(18-12)16-
    7-1-2-9-6(3-7)4-10(19)17-
    9/h1-3,5H,4H2,(H,17,19)(H
    ,15,16,18);
    UYDQRUSDQWWEED-UHFFFAOYSA-N    		 c1cc2c(cc1Nc3c(cnc(n3)Cl)F)CC(=O)N2; Fc1
    cnc(Cl)nc1Nc2ccc3NC(=O)Cc3c2; Fc1cnc(Cl)
    nc1Nc1cc2CC(=O)Nc2cc1    		 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one
    12529
    A1ACX    		 10 C24 H51 N O6 P InChI=1S/C24H50NO6P/c1-5-
    6-7-8-9-10-11-12-13-14-15
    -16-17-19-24(26)29-21-18-
    22-30-32(27,28)31-23-20-2
    5(2,3)4/h5-23H2,1-4H3/p+1;
    RADDWOTUVGBPAO-UHFFFAOYSA-O    		 C[N+](C)(C)CCOP(O)(=O)OCCCOC(=O)CCCCCCCC
    CCCCCCC; CCCCCCCCCCCCCCCC(=O)OCCCOP(=O)(
    O)OCC[N+](C)(C)C; CCCCCCCCCCCCCCCC(=O)OC
    CCO[P](O)(=O)OCC[N+](C)(C)C    		 3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxypropyl hexadecanoate
    12530
    A1ACY    		 2 C16 H19 N O7 InChI=1S/C16H19NO7/c1-7-4
    -12(19)23-10-5-8(2-3-9(7)
    10)22-16-13(17)15(21)14(2
    0)11(6-18)24-16/h2-5,11,1
    3-16,18,20-21H,6,17H2,1H3
    /t11-,13-,14-,15-,16-/m1/
    s1;
    XPBYRVZLJCNXMD-JPIRQXTESA-N    		 CC1=CC(=O)Oc2cc(O[CH]3O[CH](CO)[CH](O)[C
    H](O)[CH]3N)ccc12; CC1=CC(=O)Oc2c1ccc(c2
    )O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)
    O)O)N; CC1=CC(=O)Oc2c1ccc(c2)OC3C(C(C(C(
    O3)CO)O)O)N; CC1=CC(=O)Oc2cc(O[C@@H]3O[C
    @H](CO)[C@@H](O)[C@H](O)[C@H]3N)ccc12; C
    C1=CC(=O)Oc2cc(OC3OC(CO)C(O)C(O)C3N)ccc1
    2    		 4-methyl-2-oxo-2H-1-benzopyran-7-yl 2-amino-2-deoxy-beta-D-glucopyranoside
    12531
    A1ACZ    		 15 C10 H12 Cl N5 O4 InChI=1S/C10H12ClN5O4/c11
    -10-15-4-7(12)13-2-14-8(4
    )16(10)9-6(19)5(18)3(1-17
    )20-9/h2-3,5-6,9,17-19H,1
    H2,(H2,12,13,14)/t3-,5-,6
    -,9-/m1/s1;
    MHDPPLULTMGBSI-UUOKFMHZSA-N    		 Nc1ncnc2c1nc(Cl)n2C1OC(CO)C(O)C1O; c1nc(
    c2c(n1)n(c(n2)Cl)[C@H]3[C@@H]([C@@H]([C@
    H](O3)CO)O)O)N; Nc1ncnc2n([CH]3O[CH](CO)
    [CH](O)[CH]3O)c(Cl)nc12; c1nc(c2c(n1)n(c
    (n2)Cl)C3C(C(C(O3)CO)O)O)N; Nc1ncnc2n([C
    @@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Cl)nc1
    2    		 8-chloroadenosine
    12532
    A1AD0    		 2 C25 H33 N3 O4 InChI=1S/C25H33N3O4/c1-24
    (2)18-13-28(23(32)25(9-10
    -25)16-6-4-3-5-7-16)20(19
    (18)24)22(31)27-17(14-29)
    12-15-8-11-26-21(15)30/h3
    -7,15,17-20,29H,8-14H2,1-
    2H3,(H,26,30)(H,27,31)/t1
    5-,17-,18-,19-,20-/m0/s1;
    BJOCSYXAWSVVOR-JBDAPHQKSA-N    		 CC1(C2C1C(N(C2)C(=O)C3(CC3)c4ccccc4)C(=O
    )NC(CC5CCNC5=O)CO)C; CC1(C)C2C(C(=O)NC(C
    C3CCNC3=O)CO)N(CC21)C(=O)C1(CC1)c1ccccc1
    ; CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[
    C@H](CO)C[C@@H]3CCNC3=O)C(=O)C4(CC4)c5cc
    ccc5; CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)C
    3(CC3)c4ccccc4)C(=O)N[C@@H](C[C@@H]5CCNC
    5=O)CO)C; CC1(C)[CH]2CN([CH]([CH]12)C(=O
    )N[CH](CO)C[CH]3CCNC3=O)C(=O)C4(CC4)c5cc
    ccc5    		 (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-(1-phenylcyclopropane-1-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
    12533
    A1AD1    		 6 C20 H21 N5 InChI=1S/C20H21N5/c1-2-4-
    18-16(3-1)17(12-22-18)15-
    5-6-20-19(11-15)23-24-25(
    20)13-14-7-9-21-10-8-14/h
    1-6,11-12,14,21-22H,7-10,
    13H2;
    NBQLAWNYPHEUQJ-UHFFFAOYSA-N    		 c1c(ccc2c1nnn2CC1CCNCC1)c1c[NH]c2ccccc21
    ; C1CC(CCN1)Cn2nnc3cc(ccc23)c4c[nH]c5ccc
    cc45; c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)nnn
    4CC5CCNCC5    		 (5P)-5-(1H-indol-3-yl)-1-[(piperidin-4-yl)methyl]-1H-benzotriazole
    12534
    A1AD4    		 2 C35 H37 N3 O13 InChI=1S/C35H37N3O13/c1-1
    7-34(44)36(4)33(21-12-18(
    38(45)46)13-26(49-7)32(21
    )50-16-29(42)43)37(17)27(
    39)14-19-24(47-5)10-8-22-
    30(19)51-31-20(15-28(40)4
    1)25(48-6)11-9-23(31)35(2
    2,2)3/h8-13,17,33H,14-16H
    2,1-7H3,(H,40,41)(H,42,43
    )/t17-,33+/m0/s1;
    PGHDTEOXCASCRK-UGAOPGRHSA-N    		 COc1ccc2c(Oc3c(CC(=O)N4[CH](C)C(=O)N(C)[
    CH]4c5cc(cc(OC)c5OCC(O)=O)[N+]([O-])=O)c
    (OC)ccc3C2(C)C)c1CC(O)=O; C[C@H]1C(=O)N(
    [C@H](N1C(=O)Cc2c(ccc3c2Oc4c(ccc(c4CC(=O
    )O)OC)C3(C)C)OC)c5cc(cc(c5OCC(=O)O)OC)[N
    +](=O)[O-])C; COc1ccc2c(Oc3c(CC(=O)N4[C@
    @H](C)C(=O)N(C)[C@H]4c5cc(cc(OC)c5OCC(O)
    =O)[N+]([O-])=O)c(OC)ccc3C2(C)C)c1CC(O)=
    O; CC1C(=O)N(C(N1C(=O)Cc2c(ccc3c2Oc4c(cc
    c(c4CC(=O)O)OC)C3(C)C)OC)c5cc(cc(c5OCC(=
    O)O)OC)[N+](=O)[O-])C; [O-][N+](=O)c1cc(
    c(OCC(=O)O)c(OC)c1)C1N(C)C(=O)C(C)N1C(=O
    )Cc1c(OC)ccc2c1Oc1c(ccc(OC)c1CC(=O)O)C2(
    C)C    		 [5-(2-{(2R,5S)-2-[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-3,5-dimethyl-4-oxoimidazolidin-1-yl}-2-oxoethyl)-3,6-dimethoxy-9,9-dimethyl-9H-xanthen-4-yl]acetic acid
    12535
    A1AD5    		 1 C22 H35 N O3 InChI=1S/C22H35NO3/c1-13-
    7-6-9-18(23-13)17-11-14-1
    6-8-4-5-10-22(16)12-15(20
    (24)25-3)19(14)21(17,2)26
    -22/h13-19,23H,4-12H2,1-3
    H3/t13-,14-,15-,16-,17-,1
    8-,19-,21-,22-/m0/s1;
    CUSYMANURFYOFW-HDQLHDICSA-N    		 C[C@H]1CCC[C@H](N1)[C@@H]2C[C@H]3[C@@H]4
    CCCC[C@]45C[C@@H]([C@H]3[C@]2(O5)C)C(=O)
    OC; COC(=O)[C@H]1C[C@@]23CCCC[C@H]2[C@@H
    ]4C[C@@H]([C@@H]5CCC[C@H](C)N5)[C@](C)(O
    3)[C@H]14; O=C(OC)C1CC23CCCCC3C3CC(C4CCC
    C(C)N4)C(C)(O2)C13; CC1CCCC(N1)C2CC3C4CC
    CCC45CC(C3C2(O5)C)C(=O)OC; COC(=O)[CH]1C
    [C]23CCCC[CH]2[CH]4C[CH]([CH]5CCC[CH](C)
    N5)[C](C)(O3)[CH]14    		 methyl (2S,3R,3aS,4S,5aS,9aS,9bS)-3-methyl-2-[(2S,6S)-6-methylpiperidin-2-yl]dodecahydro-3,5a-epoxycyclopenta[a]naphthalene-4-carboxylate
    12536
    A1AD6    		 1 C40 H43 N3 O6 InChI=1S/C40H43N3O6/c44-2
    5-7-5-21-13-27-39(46)15-2
    3-24-16-40(47)28-14-22-6-
    8-26(45)34-30(22)38(40,10
    -12-43(28)18-20-3-4-20)36
    (49-34)32(24)41-31(23)35-
    37(39,29(21)33(25)48-35)9
    -11-42(27)17-19-1-2-19/h5
    -8,19-20,27-28,35-36,41,4
    4-47H,1-4,9-18H2/t27-,28-
    ,35+,36+,37+,38+,39-,40-/
    m1/s1;
    APSUXPSYBJVPPS-YAUKWVCOSA-N    		 Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)c
    6[nH]c7[C@@H]8Oc9c(O)ccc%10C[C@H]%11N(CC
    [C@@]8(c9%10)[C@@]%11(O)Cc7c6C[C@@]35O)C
    C%12CC%12)CC%13CC%13; OC12Cc3c4CC5(O)C6C
    c7ccc(O)c8OC(c4[NH]c3C3Oc4c9c(CC1N(CC1CC
    1)CCC932)ccc4O)C5(CCN6CC1CC1)c87; c1cc(c
    2c3c1CC4C5(C3(CCN4CC6CC6)C(O2)c7c(c8c([n
    H]7)C9C12CCN(C(C1(C8)O)Cc1c2c(c(cc1)O)O9
    )CC1CC1)C5)O)O; c1cc(c2c3c1C[C@@H]4[C@]5
    ([C@]3(CCN4CC6CC6)[C@@H](O2)c7c(c8c([nH]
    7)[C@H]9[C@@]12CCN([C@@H]([C@@]1(C8)O)Cc
    1c2c(c(cc1)O)O9)CC1CC1)C5)O)O; Oc1ccc2C[
    CH]3N(CC[C]45[CH](Oc1c24)c6[nH]c7[CH]8Oc
    9c(O)ccc%10C[CH]%11N(CC[C]8(c9%10)[C]%11
    (O)Cc7c6C[C]35O)CC%12CC%12)CC%13CC%13    		 (4bS,8R,8aS,10aS,11R,14aS,19aR,20bR)-7,12-bis(cyclopropylmethyl)-5,6,7,8,9,10,11,12,13,14,20,20b-dodecahydro-19aH-4,8:11,15-dimethanobis[1]benzofuro[2,3-a:3',2'-i]dipyrido[4,3-b:3',4'-h]carbazole-1,8a,10a,18-tetrol
    12537
    A1AD7    		 2 C16 H12 F N5 InChI=1S/C16H12FN5/c1-22-
    9-13(11-4-6-18-16-12(11)5
    -7-19-16)15(21-22)14-3-2-
    10(17)8-20-14/h2-9H,1H3,(
    H,18,19);
    OAUWJBUJGOVSTR-UHFFFAOYSA-N    		 Cn1cc(c2ccnc3[nH]ccc23)c(n1)c4ccc(F)cn4;
    Cn1cc(c(n1)c1ncc(F)cc1)c1ccnc2[NH]ccc21
    ; Cn1cc(c(n1)c2ccc(cn2)F)c3ccnc4c3cc[nH]
    4    		 (4P)-4-[(3P)-3-(5-fluoropyridin-2-yl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
    12538
    A1AD8    		 2 C19 H17 F N6 O InChI=1S/C19H17FN6O/c1-19
    (2)10-26-15(9-27-19)16(12
    -5-6-21-18-13(12)8-23-24-
    18)17(25-26)14-4-3-11(20)
    7-22-14/h3-8H,9-10H2,1-2H
    3,(H,21,23,24);
    WZMIWVZGYMKUDV-UHFFFAOYSA-N    		 Fc1ccc(nc1)c1nn2CC(C)(C)OCc2c1c1ccnc2[NH
    ]ncc21; CC1(C)Cn2nc(c3ccc(F)cn3)c(c2CO1)
    c4ccnc5[nH]ncc45; CC1(Cn2c(c(c(n2)c3ccc(
    cn3)F)c4ccnc5c4cn[nH]5)CO1)C    		 (2P,3P,8S)-2-(5-fluoropyridin-2-yl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
    12539
    A1AD9    		 2 C17 H13 F N4 InChI=1S/C17H13FN4/c1-22-
    10-15(13-6-8-19-17-14(13)
    7-9-20-17)16(21-22)11-2-4
    -12(18)5-3-11/h2-10H,1H3,
    (H,19,20);
    PURIVPGRKIUWCS-UHFFFAOYSA-N    		 Cn1cc(c2ccnc3[nH]ccc23)c(n1)c4ccc(F)cc4;
    Cn1cc(c(n1)c1ccc(F)cc1)c1ccnc2[NH]ccc21
    ; Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3cc[nH]
    4    		 (4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
    12540
    A1ADA    		 15 C14 H14 Cl N5 O InChI=1S/C14H14ClN5O/c1-2
    0(2)14-16-7-10(15)13(19-1
    4)17-9-3-4-11-8(5-9)6-12(
    21)18-11/h3-5,7H,6H2,1-2H
    3,(H,18,21)(H,16,17,19);
    MDNVCBTZAJHKQF-UHFFFAOYSA-N    		 CN(C)c1ncc(Cl)c(n1)Nc1cc2CC(=O)Nc2cc1; C
    N(C)c1ncc(Cl)c(Nc2ccc3NC(=O)Cc3c2)n1; CN
    (C)c1ncc(c(n1)Nc2ccc3c(c2)CC(=O)N3)Cl    		 5-{[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino}-1,3-dihydro-2H-indol-2-one
    12541
    A1ADB    		 0 C33 H35 N9 O InChI=1S/C33H35N9O/c1-22-
    16-31(40-33(34)36-22)38-2
    6-17-23(21-42-14-12-41(2)
    13-15-42)18-27(20-26)39-3
    2(43)24-6-5-7-25(19-24)37
    -30-10-11-35-29-9-4-3-8-2
    8(29)30/h3-11,16-20H,12-1
    5,21H2,1-2H3,(H,35,37)(H,
    39,43)(H3,34,36,38,40);
    HSJHGRCPBQHRPX-UHFFFAOYSA-N    		 Cc1cc(nc(n1)N)Nc2cc(cc(c2)NC(=O)c3cccc(c
    3)Nc4ccnc5c4cccc5)CN6CCN(CC6)C; CN1CCN(C
    C1)Cc2cc(NC(=O)c3cccc(Nc4ccnc5ccccc45)c3
    )cc(Nc6cc(C)nc(N)n6)c2; Cc1cc(nc(N)n1)Nc
    1cc(cc(NC(=O)c2cccc(Nc3ccnc4ccccc43)c2)c
    1)CN1CCN(C)CC1    		 N-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-3-[(quinolin-4-yl)amino]benzamide
    12542
    A1ADC    		 2 C23 H28 Cl F N4 O3 S InChI=1S/C23H28ClFN4O3S/c
    1-27(2)19-10-11-29(15-19)
    33(25,31)26-18-8-9-20(21(
    24)14-18)23(30)28-12-13-3
    2-22(16-28)17-6-4-3-5-7-1
    7/h3-9,14,19,22H,10-13,15
    -16H2,1-2H3/t19-,22+,33+/
    m0/s1;
    BERGFUUTFFRLQM-ADUORFRMSA-N    		 CN(C)[C@H]1CCN(C1)[S@@](=Nc2ccc(c(c2)Cl)
    C(=O)N3CCO[C@H](C3)c4ccccc4)(=O)F; CN(C)
    C1CCN(C1)S(=Nc2ccc(c(c2)Cl)C(=O)N3CCOC(C
    3)c4ccccc4)(=O)F; CN(C)[CH]1CCN(C1)[S](F
    )(=O)=Nc2ccc(c(Cl)c2)C(=O)N3CCO[CH](C3)c
    4ccccc4; CN(C)[C@H]1CCN(C1)[S@](F)(=O)=N
    c2ccc(c(Cl)c2)C(=O)N3CCO[C@H](C3)c4ccccc
    4; O=C(N1CC(OCC1)c1ccccc1)c1ccc(N=S(F)(=
    O)N2CCC(C2)N(C)C)cc1Cl    		 [2-chloranyl-4-[[[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]-fluoranyl-oxidanylidene-$l^{5}-sulfanyl]amino]phenyl]-[(2~{S})-2-phenylmorpholin-4-yl]methanone
    12543
    A1ADD    		 2 C23 H27 Cl2 F N4 O3 S InChI=1S/C23H27Cl2FN4O3S/
    c1-28(2)18-8-9-30(14-18)3
    4(26,32)27-17-12-19(24)22
    (20(25)13-17)23(31)29-10-
    11-33-21(15-29)16-6-4-3-5
    -7-16/h3-7,12-13,18,21H,8
    -11,14-15H2,1-2H3/t18-,21
    +,34+/m0/s1;
    OKUDLLICJLGJGV-MDLJVCPPSA-N    		 CN(C)[C@H]1CCN(C1)[S@](F)(=O)=Nc2cc(Cl)c
    (c(Cl)c2)C(=O)N3CCO[C@H](C3)c4ccccc4; CN
    (C)[CH]1CCN(C1)[S](F)(=O)=Nc2cc(Cl)c(c(C
    l)c2)C(=O)N3CCO[CH](C3)c4ccccc4; CN(C)C1
    CCN(C1)S(=Nc2cc(c(c(c2)Cl)C(=O)N3CCOC(C3
    )c4ccccc4)Cl)(=O)F; O=C(N1CC(OCC1)c1cccc
    c1)c1c(Cl)cc(N=S(F)(=O)N2CCC(C2)N(C)C)cc
    1Cl; CN(C)[C@H]1CCN(C1)[S@@](=Nc2cc(c(c(
    c2)Cl)C(=O)N3CCO[C@H](C3)c4ccccc4)Cl)(=O
    )F    		 (S~1~S,3S)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride
    12544
    A1ADE    		 1 C25 H21 Cl N4 O4 InChI=1S/C25H21ClN4O4/c1-
    27-23(31)16-6-4-15(5-7-16
    )20-14-28-30-11-10-17(12-
    22(20)30)24(32)29(2)18-8-
    9-21(26)19(13-18)25(33)34
    -3/h4-14H,1-3H3,(H,27,31);
    UUGWSUYPJGPKKF-UHFFFAOYSA-N    		 CNC(=O)c1ccc(cc1)c2cnn3c2cc(cc3)C(=O)N(C
    )c4ccc(c(c4)C(=O)OC)Cl; CNC(=O)c1ccc(cc1
    )c2cnn3ccc(cc23)C(=O)N(C)c4ccc(Cl)c(c4)C
    (=O)OC; O=C(OC)c1cc(ccc1Cl)N(C)C(=O)c1cc
    n2ncc(c2c1)c1ccc(cc1)C(=O)NC    		 methyl 2-chloro-5-(methyl{(8R)-3-[4-(methylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carbonyl}amino)benzoate
    12545
    A1ADF    		 0 C15 H15 N3 O2 InChI=1S/C15H15N3O2/c1-18
    (2)14-9-7-13(8-10-14)17-1
    6-12-5-3-11(4-6-12)15(19)
    20/h3-10H,1-2H3,(H,19,20)
    /b17-16+;
    WCKQPPQRFNHPRJ-WUKNDPDISA-N    		 CN(C)c1ccc(cc1)N=Nc2ccc(cc2)C(=O)O; CN(C
    )c1ccc(cc1)/N=N/c2ccc(cc2)C(=O)O; CN(C)c
    1ccc(cc1)N=Nc2ccc(cc2)C(O)=O; CN(C)c1ccc
    (/N=N/c2ccc(cc2)C(=O)O)cc1    		 4-{(E)-[4-(dimethylamino)phenyl]diazenyl}benzoic acid
    12546
    A1ADG    		 5 C16 H14 N2 O InChI=1S/C16H14N2O/c1-11-
    7-3-6-10-15(11)18-12(2)17
    -14-9-5-4-8-13(14)16(18)1
    9/h3-10H,1-2H3;
    JEYCTXHKTXCGPB-UHFFFAOYSA-N    		 Cc1ccccc1N2C(=Nc3ccccc3C2=O)C; Cc1ccccc1
    N1C(C)=Nc2ccccc2C1=O    		 2-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
    12547
    A1ADI    		 3 C9 H20 N2 O6 S2 InChI=1S/C9H20N2O6S2/c12-
    18(13,14)8-6-10-2-1-3-11(
    5-4-10)7-9-19(15,16)17/h1
    -9H2,(H,12,13,14)(H,15,16
    ,17);
    QZTMPPUJIVQNKS-UHFFFAOYSA-N    		 O[S](=O)(=O)CCN1CCCN(CC1)CC[S](O)(=O)=O;
    C1CN(CCN(C1)CCS(=O)(=O)O)CCS(=O)(=O)O;
    O=S(=O)(O)CCN1CCCN(CCS(=O)(=O)O)CC1    		 2,2'-(1,4-diazepane-1,4-diyl)di(ethane-1-sulfonic acid)
    12548
    A1ADM    		 1 C23 H30 N4 O4 InChI=1S/C23H30N4O4/c1-23
    (2)11-19(21(30)25-16(12-2
    8)9-15-7-8-24-20(15)29)27
    (13-23)22(31)18-10-14-5-3
    -4-6-17(14)26-18/h3-6,10,
    15-16,19,26,28H,7-9,11-13
    H2,1-2H3,(H,24,29)(H,25,3
    0)/t15-,16-,19-/m0/s1;
    VFSCZUUJUPXSPK-BXWFABGCSA-N    		 CC1(C)CC(C(=O)NC(CC2CCNC2=O)CO)N(C1)C(=O
    )c1cc2ccccc2[NH]1; CC1(C[C@H](N(C1)C(=O)
    c2cc3ccccc3[nH]2)C(=O)N[C@@H](C[C@@H]4CC
    NC4=O)CO)C; CC1(C)C[C@H](N(C1)C(=O)c2[nH
    ]c3ccccc3c2)C(=O)N[C@H](CO)C[C@@H]4CCNC4
    =O; CC1(C)C[CH](N(C1)C(=O)c2[nH]c3ccccc3
    c2)C(=O)N[CH](CO)C[CH]4CCNC4=O; CC1(CC(N
    (C1)C(=O)c2cc3ccccc3[nH]2)C(=O)NC(CC4CCN
    C4=O)CO)C    		 N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-1-(1H-indole-2-carbonyl)-4,4-dimethyl-L-prolinamide
    12549
    A1ADN    		 4 C21 H16 N2 O InChI=1S/C21H16N2O/c1-15-
    11-13-17(14-12-15)23-20(1
    6-7-3-2-4-8-16)22-19-10-6
    -5-9-18(19)21(23)24/h2-14
    H,1H3;
    QBGIEWLTLCNRED-UHFFFAOYSA-N    		 Cc1ccc(cc1)N2C(=O)c3ccccc3N=C2c4ccccc4;
    Cc1ccc(cc1)N2C(=Nc3ccccc3C2=O)c4ccccc4;
    Cc1ccc(cc1)N1C(=Nc2ccccc2C1=O)c1ccccc1    		 3-(4-methylphenyl)-2-phenylquinazolin-4(3H)-one
    12550
    A1ADO    		 0 C6 H12 F N O2 InChI=1S/C6H12FNO2/c1-4(3
    -7)2-5(8)6(9)10/h4-5H,2-3
    ,8H2,1H3,(H,9,10)/t4-,5+/
    m1/s1;
    FHOARJRQRXAPOF-UHNVWZDZSA-N    		 C[C@H](C[C@@H](C(=O)O)N)CF; CC(CC(C(=O)O
    )N)CF; C[C@@H](CF)C[C@H](N)C(O)=O; C[CH]
    (CF)C[CH](N)C(O)=O; FCC(C)CC(N)C(=O)O    		 (4R)-5-fluoro-L-leucine
    12551
    A1ADP    		 1 C23 H27 N5 O8 S InChI=1S/C23H27N5O8S/c1-3
    -27-8-9-28(21(33)20(27)32
    )23(36)26-17(13-4-6-14(30
    )7-5-13)18(31)24-15(10-29
    )19-25-16(22(34)35)12(2)1
    1-37-19/h4-7,10,15-17,19,
    25,30H,2-3,8-9,11H2,1H3,(
    H,24,31)(H,26,36)(H,34,35
    )/t15-,16-,17-,19-/m1/s1;
    ZGACUYALUWENPI-YWTNHNAXSA-N    		 CCN1CCN(C(=O)C1=O)C(=O)NC(c2ccc(cc2)O)C(
    =O)NC(C=O)C3NC(C(=C)CS3)C(=O)O; CCN1CCN(
    C(=O)C1=O)C(=O)N[C@H](c2ccc(cc2)O)C(=O)N
    [C@H](C=O)[C@@H]3N[C@H](C(=C)CS3)C(=O)O;
    CCN1CCN(C(=O)N[CH](C(=O)N[CH](C=O)[CH]2
    N[CH](C(O)=O)C(=C)CS2)c3ccc(O)cc3)C(=O)C
    1=O; CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H](C=
    O)[C@@H]2N[C@@H](C(O)=O)C(=C)CS2)c3ccc(O
    )cc3)C(=O)C1=O; OC(=O)C1NC(SCC1=C)C(C=O)
    NC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)c1ccc(O
    )cc1    		 (2R,4R)-2-[(1R)-1-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methylidene-1,3-thiazinane-4-carboxylic acid
    12552
    A1ADS    		 2 C34 H44 F N3 O7 InChI=1S/C34H44FN3O7/c1-2
    2(2)17-29(31(39)36-27(20-
    28-9-6-15-43-28)19-25-14-
    16-44-33(25)41)37-32(40)3
    0(18-23-10-12-26(35)13-11
    -23)38-34(42)45-21-24-7-4
    -3-5-8-24/h3-5,7-8,10-13,
    22,25,27-30H,6,9,14-21H2,
    1-2H3,(H,36,39)(H,37,40)(
    H,38,42)/t25-,27-,28+,29+
    ,30+/m1/s1;
    KTLVPXDSLURVFT-WJBPYKOESA-N    		 Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(C
    C(C)C)C(=O)NC(CC1CCCO1)CC1CCOC1=O; CC(C)
    C[CH](NC(=O)[CH](Cc1ccc(F)cc1)NC(=O)OCc2
    ccccc2)C(=O)N[CH](C[CH]3CCCO3)C[CH]4CCOC
    4=O; CC(C)CC(C(=O)NC(CC1CCOC1=O)CC2CCCO2
    )NC(=O)C(Cc3ccc(cc3)F)NC(=O)OCc4ccccc4;
    CC(C)C[C@@H](C(=O)N[C@H](C[C@H]1CCOC1=O)
    C[C@@H]2CCCO2)NC(=O)[C@H](Cc3ccc(cc3)F)N
    C(=O)OCc4ccccc4; CC(C)C[C@H](NC(=O)[C@H]
    (Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[C@
    @H](C[C@@H]3CCCO3)C[C@H]4CCOC4=O    		 N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2S)-oxolan-2-yl]-3-[(3S)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide
    12553
    A1ADT    		 8 C34 H32 Fe N4 O5 InChI=1S/C34H33N4O5.Fe/c1
    -7-20-17(3)23-13-24-19(5)
    22(9-10-31(39)40)28(37-24
    )16-30-34(12-11-32(41)43-
    34)33(6,42)29(38-30)15-27
    -21(8-2)18(4)25(36-27)14-
    26(20)35-23;/h7-8,13-16,4
    2H,1-2,9-12H2,3-6H3,(H2-,
    35,36,37,38,39,40);/q-1;+
    4/p-1/t33-,34-;/m1./s1;
    CYBWRCIPTVPWKW-YDXXJHAFSA-M    		 Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CC
    C(=O)O)cc8[n+]7c(c6)C(C89CCC(=O)O9)(C)O)
    C=C)C)C(=C3C)C=C; CC1=C(CCC(O)=O)C2=CC3=
    [N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[Fe]46
    [N]2C1=C8)C=C)c(C)c5C=C)[C](C)(O)[C]39CC
    C(=O)O9; O=C(O)CCC1=C(C)C2=CC3=[N+]4C(=C
    c5n6c(C=C7[N+]8=C(C=C1N2[Fe]648)C1(CCC(=
    O)O1)C7(C)O)c(C=C)c5C)C(C=C)=C3C; Cc1c2c
    c3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O
    )cc8[n+]7c(c6)[C@@]([C@@]89CCC(=O)O9)(C)
    O)C=C)C)C(=C3C)C=C; CC1=C(CCC(O)=O)C2=CC
    3=[N@@+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N@+]7[
    Fe@@]46[N@]2C1=C8)C=C)c(C)c5C=C)[C@@](C)
    (O)[C@@]39CCC(=O)O9    		 {3-[(2R,5'R)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa~4~N~21'~,N~22'~,N~23'~,N~24'~]propanoato}iron
    12554
    A1ADU    		 2 C23 H27 Cl2 F N4 O3 S InChI=1S/C23H27Cl2FN4O3S/
    c1-28(2)18-8-9-30(14-18)3
    4(26,32)27-17-12-19(24)22
    (20(25)13-17)23(31)29-10-
    11-33-21(15-29)16-6-4-3-5
    -7-16/h3-7,12-13,18,21H,8
    -11,14-15H2,1-2H3/t18-,21
    -,34-/m1/s1;
    OKUDLLICJLGJGV-ADTJAAABSA-N    		 CN(C)[CH]1CCN(C1)[S](F)(=O)=Nc2cc(Cl)c(c
    (Cl)c2)C(=O)N3CCO[CH](C3)c4ccccc4; CN(C)
    C1CCN(C1)S(=Nc2cc(c(c(c2)Cl)C(=O)N3CCOC(
    C3)c4ccccc4)Cl)(=O)F; CN(C)[C@@H]1CCN(C1
    )[S@](F)(=O)=Nc2cc(Cl)c(c(Cl)c2)C(=O)N3C
    CO[C@H](C3)c4ccccc4; O=C(N1CC(OCC1)c1ccc
    cc1)c1c(Cl)cc(N=S(F)(=O)N2CCC(C2)N(C)C)c
    c1Cl; CN(C)[C@@H]1CCN(C1)[S@@](=Nc2cc(c(
    c(c2)Cl)C(=O)N3CCO[C@H](C3)c4ccccc4)Cl)(
    =O)F    		 (S~1~S,3R)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride
    12555
    A1ADV    		 2 C23 H28 Cl F N4 O3 S InChI=1S/C23H28ClFN4O3S/c
    1-27(2)19-10-11-29(15-19)
    33(25,31)26-18-8-9-20(21(
    24)14-18)23(30)28-12-13-3
    2-22(16-28)17-6-4-3-5-7-1
    7/h3-9,14,19,22H,10-13,15
    -16H2,1-2H3/t19-,22-,33-/
    m1/s1;
    BERGFUUTFFRLQM-DJAOPXNMSA-N    		 CN(C)C1CCN(C1)S(=Nc2ccc(c(c2)Cl)C(=O)N3C
    COC(C3)c4ccccc4)(=O)F; CN(C)[CH]1CCN(C1)
    [S](F)(=O)=Nc2ccc(c(Cl)c2)C(=O)N3CCO[CH]
    (C3)c4ccccc4; CN(C)[C@@H]1CCN(C1)[S@](F)
    (=O)=Nc2ccc(c(Cl)c2)C(=O)N3CCO[C@H](C3)c
    4ccccc4; CN(C)[C@@H]1CCN(C1)[S@@](=Nc2cc
    c(c(c2)Cl)C(=O)N3CCO[C@H](C3)c4ccccc4)(=
    O)F; O=C(N1CC(OCC1)c1ccccc1)c1ccc(N=S(F)
    (=O)N2CCC(C2)N(C)C)cc1Cl    		 (S~1~S,3R)-N-{3-chloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride
    12556
    A1ADW    		 0 C10 H13 N O2 InChI=1S/C10H13NO2/c1-7-4
    -2-3-5-8(7)6-9(11)10(12)1
    3/h2-5,9H,6,11H2,1H3,(H,1
    2,13)/t9-/m0/s1;
    NHBKDLSKDKUGSB-VIFPVBQESA-N    		 Cc1ccccc1C[CH](N)C(O)=O; Cc1ccccc1C[C@@H
    ](C(=O)O)N; Cc1ccccc1C[C@H](N)C(O)=O; Cc
    1ccccc1CC(C(=O)O)N; NC(Cc1ccccc1C)C(=O)O    		 (2S)-2-amino-3-(2-methylphenyl)propane-1,1-diol
    12557
    A1ADX    		 8 C20 H21 N5 InChI=1S/C20H21N5/c1-2-4-
    18-16(3-1)17(12-22-18)15-
    5-6-19-20(11-15)25(24-23-
    19)13-14-7-9-21-10-8-14/h
    1-6,11-12,14,21-22H,7-10,
    13H2;
    PNWXIFPGKLWYOV-UHFFFAOYSA-N    		 c1cc(cc2c1nnn2CC1CCNCC1)c1c[NH]c2ccccc21
    ; C1CC(CCN1)Cn2nnc3ccc(cc23)c4c[nH]c5ccc
    cc45; c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)n(n
    n4)CC5CCNCC5    		 (6M)-6-(1H-indol-3-yl)-1-[(piperidin-4-yl)methyl]-1H-benzotriazole
    12558
    A1ADY    		 0 C9 H10 N2 O4 InChI=1S/C9H10N2O4/c10-7(
    9(12)13)5-6-3-1-2-4-8(6)1
    1(14)15/h1-4,7H,5,10H2,(H
    ,12,13)/t7-/m0/s1;
    SDZGVFSSLGTJAJ-ZETCQYMHSA-N    		 c1ccc(c(c1)CC(C(=O)O)N)[N+](=O)[O-]; N[C
    @@H](Cc1ccccc1[N+]([O-])=O)C(O)=O; O=[N+
    ]([O-])c1ccccc1CC(N)C(=O)O; c1ccc(c(c1)C
    [C@@H](C(=O)O)N)[N+](=O)[O-]; N[CH](Cc1c
    cccc1[N+]([O-])=O)C(O)=O    		 (2~{S})-2-azanyl-3-[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propan-1-ol
    12559
    A1ADZ    		 0 C10 H13 N O3 InChI=1S/C10H13NO3/c1-14-
    9-5-3-2-4-7(9)6-8(11)10(1
    2)13/h2-5,8H,6,11H2,1H3,(
    H,12,13)/t8-/m0/s1;
    SEUPQWHWULSGJC-QMMMGPOBSA-N    		 COc1ccccc1C[C@H](N)C(O)=O; COc1ccccc1CC(
    N)C(=O)O; COc1ccccc1C[CH](N)C(O)=O; COc1
    ccccc1CC(C(=O)O)N; COc1ccccc1C[C@@H](C(=
    O)O)N    		 (2S)-2-amino-3-(2-methoxyphenyl)propan-1-ol
    12560
    A1AE0    		 0 C53 H76 N4 O15 InChI=1S/C53H76N4O15/c1-1
    3-40-53(8)46(71-51(64)72-
    53)31(4)41(55-66-12)29(2)
    27-52(7,65-11)45(70-49-43
    (59)39(56(9)10)25-30(3)67
    -49)32(5)44(33(6)48(62)68
    -40)69-50(63)54-24-18-16-
    14-15-17-19-34-20-23-36-3
    8(26-34)57(35-21-22-35)28
    -37(42(36)58)47(60)61/h20
    ,23,26,28-33,35,39-40,43-
    46,49,59H,13-16,18,21-22,
    24-25,27H2,1-12H3,(H,54,6
    3)(H,60,61)/b55-41+/t29-,
    30-,31+,32+,33-,39+,40-,4
    3-,44+,45-,46-,49+,52-,53
    -/m1/s1;
    TYNGZJWSKWCGOH-NPZJNIBRSA-N    		 CC[C@@H]1[C@@]2([C@@H]([C@H](/C(=N/OC)/[
    C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C
    (=O)O1)C)OC(=O)NCCCCCC#Cc3ccc4c(c3)N(C=C
    (C4=O)C(=O)O)C5CC5)C)O[C@H]6[C@@H]([C@H]
    (C[C@H](O6)C)N(C)C)O)(C)OC)C)C)OC(=O)O2)
    C; CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCCC
    C#Cc2ccc3C(=O)C(=CN(C4CC4)c3c2)C(O)=O)[C
    H](C)[CH](O[CH]5O[CH](C)C[CH]([CH]5O)N(C
    )C)[C](C)(C[CH](C)C(=NOC)[CH](C)[CH]6OC(
    =O)O[C]16C)OC; O=C(O)C1=CN(C2CC2)c2cc(cc
    c2C1=O)C#CCCCCCNC(=O)OC1C(C)C(=O)OC(CC)C
    2(C)OC(=O)OC2C(C)\C(=N\OC)C(C)CC(C)(OC)C
    (OC2OC(C)CC(N(C)C)C2O)C1C; CCC1C2(C(C(C(
    =NOC)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCCC
    C#Cc3ccc4c(c3)N(C=C(C4=O)C(=O)O)C5CC5)C)
    OC6C(C(CC(O6)C)N(C)C)O)(C)OC)C)C)OC(=O)O
    2)C; CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)
    NCCCCCC#Cc2ccc3C(=O)C(=CN(C4CC4)c3c2)C(O
    )=O)[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@
    @H]([C@H]5O)N(C)C)[C@@](C)(C[C@@H](C)\C(
    =N/OC)[C@H](C)[C@H]6OC(=O)O[C@]16C)OC    		 1-cyclopropyl-7-{7-[({[(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-14-(methoxyimino)-3a,7,9,11,13,15-hexamethyl-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl]oxy}carbonyl)amino]hept-1-yn-1-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name);
    macrolone MCX-91
    12561
    A1AE1    		 0 C54 H81 F N6 O15 InChI=1S/C54H81FN6O15/c1-
    13-41-54(8)47(75-52(68)76
    -54)31(4)42(57-70-12)29(2
    )27-53(7,69-11)46(74-50-4
    4(63)40(58(9)10)24-30(3)7
    1-50)32(5)45(33(6)49(66)7
    2-41)73-51(67)56-18-14-15
    -19-59-20-22-60(23-21-59)
    39-26-38-35(25-37(39)55)4
    3(62)36(48(64)65)28-61(38
    )34-16-17-34/h25-26,28-34
    ,40-41,44-47,50,63H,13-24
    ,27H2,1-12H3,(H,56,67)(H,
    64,65)/b57-42+/t29-,30-,3
    1+,32+,33-,40+,41-,44-,45
    +,46-,47-,50+,53-,54-/m1/
    s1;
    RVEYYYFSPNYNOZ-PXZPORDJSA-N    		 CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCC
    N2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)
    C5CC5)[C@H](C)[C@@H](O[C@@H]6O[C@H](C)C[
    C@@H]([C@H]6O)N(C)C)[C@@](C)(C[C@@H](C)\
    C(=N/OC)[C@H](C)[C@H]7OC(=O)O[C@]17C)OC;
    CCC1C2(C(C(C(=NOC)C(CC(C(C(C(C(C(=O)O1)
    C)OC(=O)NCCCCN3CCN(CC3)c4cc5c(cc4F)C(=O)
    C(=CN5C6CC6)C(=O)O)C)OC7C(C(CC(O7)C)N(C)
    C)O)(C)OC)C)C)OC(=O)O2)C; CC[CH]1OC(=O)[
    CH](C)[CH](OC(=O)NCCCCN2CCN(CC2)c3cc4N(C
    =C(C(O)=O)C(=O)c4cc3F)C5CC5)[CH](C)[CH](
    O[CH]6O[CH](C)C[CH]([CH]6O)N(C)C)[C](C)(
    C[CH](C)C(=NOC)[CH](C)[CH]7OC(=O)O[C]17C
    )OC; CC[C@@H]1[C@@]2([C@@H]([C@H](/C(=N/
    OC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C
    @H](C(=O)O1)C)OC(=O)NCCCCN3CCN(CC3)c4cc5
    c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)C)O[C@H]7
    [C@@H]([C@H](C[C@H](O7)C)N(C)C)O)(C)OC)C
    )C)OC(=O)O2)C; O=C(O)C1=CN(C2CC2)c2cc(c(
    F)cc2C1=O)N1CCN(CC1)CCCCNC(=O)OC1C(C)C(=
    O)OC(CC)C2(C)OC(=O)OC2C(C)\C(=N\OC)C(C)C
    C(C)(OC)C(OC2OC(C)CC(N(C)C)C2O)C1C    		 1-cyclopropyl-7-(4-{4-[({[(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-14-(methoxyimino)-3a,7,9,11,13,15-hexamethyl-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl]oxy}carbonyl)amino]butyl}piperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name);
    macrolone MCX-128
    12562
    A1AE2    		 2 C33 H51 N5 O4 InChI=1S/C33H51N5O4/c1-4-
    10-28-12-5-6-14-33(28)42-
    25-30(39)21-34-19-9-13-29
    -23-38(37-36-29)20-8-7-11
    -27-15-17-32(18-16-27)41-
    24-31(40)22-35-26(2)3/h5-
    6,12,14-18,23,26,30-31,34
    -35,39-40H,4,7-11,13,19-2
    2,24-25H2,1-3H3;
    YQSRDTSIHACZCZ-UHFFFAOYSA-N    		 CCCc1ccccc1OCC(CNCCCc2cn(nn2)CCCCc3ccc(c
    c3)OCC(CNC(C)C)O)O; CCCc1ccccc1OC[C@H](C
    NCCCc2cn(nn2)CCCCc3ccc(cc3)OC[C@H](CNC(C
    )C)O)O; CCCc1ccccc1OC[CH](O)CNCCCc2cn(CC
    CCc3ccc(OC[CH](O)CNC(C)C)cc3)nn2; CCCc1c
    cccc1OC[C@@H](O)CNCCCc2cn(CCCCc3ccc(OC[C
    @@H](O)CNC(C)C)cc3)nn2; CC(C)NCC(O)COc1c
    cc(CCCCn2cc(nn2)CCCNCC(O)COc2ccccc2CCC)c
    c1    		 (2S)-1-[(3-{1-[4-(4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butyl]-1H-1,2,3-triazol-4-yl}propyl)amino]-3-(2-propylphenoxy)propan-2-ol
    12563
    A1AE3    		 1 C27 H27 N5 O5 InChI=1S/C27H27N5O5/c1-34
    -23-7-18(3-5-22(23)37-12-
    19-4-6-24(35-2)28-9-19)11
    -31-17-30-21-8-20(10-29-2
    5(21)31)26(33)32-13-27(14
    -32)15-36-16-27/h3-10,17H
    ,11-16H2,1-2H3;
    GGMUAMIMZXIUOT-UHFFFAOYSA-N    		 COc1ccc(cn1)COc2ccc(cc2OC)Cn3cnc4c3ncc(c
    4)C(=O)N5CC6(C5)COC6; COc1ccc(COc2ccc(Cn
    3cnc4cc(cnc34)C(=O)N5CC6(COC6)C5)cc2OC)c
    n1; O=C(N1CC2(C1)COC2)c1cc2ncn(Cc3ccc(OC
    c4ccc(OC)nc4)c(OC)c3)c2nc1    		 [3-({3-methoxy-4-[(6-methoxypyridin-3-yl)methoxy]phenyl}methyl)-3H-imidazo[4,5-b]pyridin-6-yl](2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
    12564
    A1AE6    		 4 C20 H25 F N4 O3 S InChI=1S/C20H25FN4O3S/c1-
    14-4-5-15(9-22-14)17-13-2
    9-18(24-17)10-23-20(27)16
    -3-2-7-25(11-16)19(26)12-
    28-8-6-21/h4-5,9,13,16H,2
    -3,6-8,10-12H2,1H3,(H,23,
    27)/t16-/m0/s1;
    BAIMYTMUAKNCDJ-INIZCTEOSA-N    		 Cc1ccc(cn1)c2csc(n2)CNC(=O)C3CCCN(C3)C(=
    O)COCCF; Cc1ccc(cn1)c2csc(n2)CNC(=O)[C@H
    ]3CCCN(C3)C(=O)COCCF; Cc1ccc(cn1)c2csc(C
    NC(=O)[CH]3CCCN(C3)C(=O)COCCF)n2; Cc1ccc
    (cn1)c2csc(CNC(=O)[C@H]3CCCN(C3)C(=O)COC
    CF)n2; O=C(NCc1nc(cs1)c1ccc(C)nc1)C1CCCN
    (C1)C(=O)COCCF    		 (3S)-1-[(2-fluoroethoxy)acetyl]-N-{[(4P)-4-(6-methylpyridin-3-yl)-1,3-thiazol-2-yl]methyl}piperidine-3-carboxamide
    12565
    A1AE7    		 8 C20 H21 F N6 InChI=1S/C20H21FN6/c21-15
    -2-3-16-17(13-23-19(16)12
    -15)14-1-4-18-20(11-14)27
    (25-24-18)10-9-26-7-5-22-
    6-8-26/h1-4,11-13,22-23H,
    5-10H2;
    NWBMXBXPSXUWBK-UHFFFAOYSA-N    		 c1cc2c(cc1c3c[nH]c4c3ccc(c4)F)n(nn2)CCN5
    CCNCC5; Fc1ccc2c([nH]cc2c3ccc4nnn(CCN5CC
    NCC5)c4c3)c1; Fc1cc2[NH]cc(c3ccc4nnn(CCN
    5CCNCC5)c4c3)c2cc1    		 (6M)-6-(6-fluoro-1H-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-benzotriazole
    12566
    A1AE8    		 4 C28 H21 F2 N5 O2 InChI=1S/C28H21F2N5O2/c1-
    18-17-34-25(24(16-32-34)2
    6(36)33-22-9-5-6-19(14-22
    )15-31)27(37)35(18)23-12-
    10-21(11-13-23)28(29,30)2
    0-7-3-2-4-8-20/h2-14,16,1
    8H,17H2,1H3,(H,33,36)/t18
    -/m0/s1;
    XXXBMVUCPXBZMT-SFHVURJKSA-N    		 C[C@H]1Cn2ncc(C(=O)Nc3cccc(c3)C#N)c2C(=O
    )N1c4ccc(cc4)C(F)(F)c5ccccc5; C[CH]1Cn2n
    cc(C(=O)Nc3cccc(c3)C#N)c2C(=O)N1c4ccc(cc
    4)C(F)(F)c5ccccc5; CC1Cn2c(c(cn2)C(=O)Nc
    3cccc(c3)C#N)C(=O)N1c4ccc(cc4)C(c5ccccc5
    )(F)F; FC(F)(c1ccccc1)c1ccc(cc1)N1C(C)Cn
    2ncc(c2C1=O)C(=O)Nc1cc(C#N)ccc1; C[C@H]1
    Cn2c(c(cn2)C(=O)Nc3cccc(c3)C#N)C(=O)N1c4
    ccc(cc4)C(c5ccccc5)(F)F    		 (6S,8R)-N-(3-cyanophenyl)-5-{4-[difluoro(phenyl)methyl]phenyl}-6-methyl-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide
    12567
    A1AE9    		 2 C31 H30 N4 O2 InChI=1S/C31H30N4O2/c1-22
    (36)34-21-30-28(19-32-35(
    30)20-27(34)18-23-8-3-2-4
    -9-23)24-13-15-26(16-14-2
    4)31(37)33-17-7-11-25-10-
    5-6-12-29(25)33/h2-6,8-10
    ,12-16,19,27H,7,11,17-18,
    20-21H2,1H3/t27-/m0/s1;
    ZYSMPORNWLASGT-MHZLTWQESA-N    		 CC(=O)N1Cc2c(cnn2CC1Cc3ccccc3)c4ccc(cc4)
    C(=O)N5CCCc6c5cccc6; CC(=O)N1Cc2c(cnn2CC
    1Cc1ccccc1)c1ccc(cc1)C(=O)N1CCCc2ccccc21
    ; CC(=O)N1Cc2c(cnn2C[C@@H]1Cc3ccccc3)c4c
    cc(cc4)C(=O)N5CCCc6c5cccc6; CC(=O)N1Cc2n
    (C[CH]1Cc3ccccc3)ncc2c4ccc(cc4)C(=O)N5CC
    Cc6ccccc56; CC(=O)N1Cc2n(C[C@@H]1Cc3cccc
    c3)ncc2c4ccc(cc4)C(=O)N5CCCc6ccccc56    		 (S)-1-(6-benzyl-3-(4-(1,2,3,4-tetrahydroquinoline-1-carbonyl)phenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)ethan-1-one;
    1-[(6S,8R)-6-benzyl-3-[4-(3,4-dihydroquinoline-1(2H)-carbonyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]ethan-1-one
    12568
    A1AEB    		 2 C19 H27 N5 O3 InChI=1S/C19H27N5O3/c1-13
    -9-18(20-2)23-19(21-13)22
    -14-5-6-16(26-3)17(10-14)
    27-12-15(25)11-24-7-4-8-2
    4/h5-6,9-10,15,25H,4,7-8,
    11-12H2,1-3H3,(H2,20,21,2
    2,23)/t15-/m1/s1;
    KUENQALMXHZZBJ-OAHLLOKOSA-N    		 CNc1cc(C)nc(Nc2ccc(OC)c(OC[CH](O)CN3CCC3
    )c2)n1; CNc1cc(C)nc(Nc2ccc(OC)c(OC[C@H](
    O)CN3CCC3)c2)n1; Cc1cc(nc(n1)Nc2ccc(c(c2
    )OCC(CN3CCC3)O)OC)NC; OC(COc1cc(Nc2nc(C)
    cc(NC)n2)ccc1OC)CN1CCC1; Cc1cc(nc(n1)Nc2
    ccc(c(c2)OC[C@@H](CN3CCC3)O)OC)NC    		 (2R)-1-(azetidin-1-yl)-3-(2-methoxy-5-{[4-methyl-6-(methylamino)pyrimidin-2-yl]amino}phenoxy)propan-2-ol
    12569
    A1AEC    		 0 C30 H25 F N5 O S InChI=1S/C30H24FN5OS/c1-3
    4-17-14-21(22-8-2-3-10-25
    (22)34)18-30-35(27-11-4-5
    -13-28(27)38-30)20-29(37)
    32-19-23-24(31)9-6-12-26(
    23)36-16-7-15-33-36/h2-18
    H,19-20H2,1H3/p+1;
    WJZSCZPHSLKFLO-UHFFFAOYSA-O    		 CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(=O)NCc4
    c(cccc4F)n5cccn5)/c6c1cccc6; CN1C=CC(=Cc
    2sc3ccccc3[n+]2CC(=O)NCc4c(F)cccc4n5cccn
    5)c6ccccc16; Fc1cccc(n2cccn2)c1CNC(=O)C[
    n+]1c2ccccc2sc1\C=C1/C=CN(C)c2ccccc21; C
    N1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCc4c(c
    ccc4F)n5cccn5)c6c1cccc6; CN1C=CC(=C\c2sc
    3ccccc3[n+]2CC(=O)NCc4c(F)cccc4n5cccn5)/
    c6ccccc16    		 3-[2-({[(6P)-2-fluoro-6-(1H-pyrazol-1-yl)phenyl]methyl}amino)-2-oxoethyl]-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium;
    365A-061
    12570
    A1AED    		 0 C27 H24 N3 O S InChI=1S/C27H23N3OS/c1-29
    -16-15-21(22-11-5-6-12-23
    (22)29)17-27-30(24-13-7-8
    -14-25(24)32-27)19-26(31)
    28-18-20-9-3-2-4-10-20/h2
    -17H,18-19H2,1H3/p+1;
    ODRPVHJDFXJROA-UHFFFAOYSA-O    		 CN1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCc4cc
    ccc4)c5c1cccc5; CN1C=C/C(=C\c2[n+](c3ccc
    cc3s2)CC(=O)NCc4ccccc4)/c5c1cccc5; CN1C=
    C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4ccccc4)
    c5ccccc15; CN1C=C/C(=C\c2sc3ccccc3[n+]2C
    C(=O)NCc2ccccc2)c2ccccc21; CN1C=CC(=Cc2s
    c3ccccc3[n+]2CC(=O)NCc4ccccc4)c5ccccc15    		 3-[2-(benzylamino)-2-oxoethyl]-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium;
    365A-084
    12571
    A1AEE    		 0 C30 H26 N5 O S InChI=1S/C30H25N5OS/c1-33
    -18-15-22(24-10-3-5-12-26
    (24)33)19-30-34(27-13-6-7
    -14-28(27)37-30)21-29(36)
    31-20-23-9-2-4-11-25(23)3
    5-17-8-16-32-35/h2-19H,20
    -21H2,1H3/p+1;
    IPCKTFJCCLGQKH-UHFFFAOYSA-O    		 CN1C=C/C(=C\c2sc3ccccc3[n+]2CC(=O)NCc2cc
    ccc2n2cccn2)c2ccccc21; CN1C=C\C(=C/c2sc3
    ccccc3[n+]2CC(=O)NCc4ccccc4n5cccn5)c6ccc
    cc16; CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(=
    O)NCc4ccccc4n5cccn5)/c6c1cccc6; CN1C=CC(
    =Cc2sc3ccccc3[n+]2CC(=O)NCc4ccccc4n5cccn
    5)c6ccccc16; CN1C=CC(=Cc2[n+](c3ccccc3s2
    )CC(=O)NCc4ccccc4n5cccn5)c6c1cccc6    		 2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-[2-oxo-2-({[(2P)-2-(1H-pyrazol-1-yl)phenyl]methyl}amino)ethyl]-1,3-benzothiazol-3-ium;
    365A-087
    12572
    A1AEF    		 0 C27 H23 F N3 O S InChI=1S/C27H22FN3OS/c1-3
    0-15-14-19(21-9-3-5-11-23
    (21)30)16-27-31(24-12-6-7
    -13-25(24)33-27)18-26(32)
    29-17-20-8-2-4-10-22(20)2
    8/h2-16H,17-18H2,1H3/p+1;
    OXVKKJDNZJSEON-UHFFFAOYSA-O    		 CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4cc
    ccc4F)c5ccccc15; CN1C=CC(=Cc2[n+](c3cccc
    c3s2)CC(=O)NCc4ccccc4F)c5c1cccc5; CN1C=C
    C(=Cc2sc3ccccc3[n+]2CC(=O)NCc4ccccc4F)c5
    ccccc15; Fc1ccccc1CNC(=O)C[n+]1c2ccccc2s
    c1\C=C1/C=CN(C)c2ccccc21; CN1C=C/C(=C\c2
    [n+](c3ccccc3s2)CC(=O)NCc4ccccc4F)/c5c1c
    ccc5    		 3-(2-{[(2-fluorophenyl)methyl]amino}-2-oxoethyl)-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium;
    365A-088
    12573
    A1AEG    		 4 C30 H28 N4 O9 InChI=1S/C30H28N4O9/c1-16
    -20(12-19(34(39)40)13-24(
    16)42-4)30-32(17(2)22-6-5
    -7-26(35)33(22)30)27(36)1
    5-43-25-11-9-18-8-10-23(4
    1-3)21(14-28(37)38)29(18)
    31-25/h5-13,17,30H,14-15H
    2,1-4H3,(H,37,38)/t17-,30
    -/m0/s1;
    DVMANWDLYSAEPI-ZOKDDAQRSA-N    		 Cc1c(cc(cc1OC)[N+](=O)[O-])C2N(C(C3=CC=C
    C(=O)N23)C)C(=O)COc4ccc5ccc(c(c5n4)CC(=O
    )O)OC; COc1cc(cc([CH]2N([CH](C)C3=CC=CC(
    =O)N23)C(=O)COc4ccc5ccc(OC)c(CC(O)=O)c5n
    4)c1C)[N+]([O-])=O; COc1cc(cc([C@H]2N([C
    @@H](C)C3=CC=CC(=O)N23)C(=O)COc4ccc5ccc(
    OC)c(CC(O)=O)c5n4)c1C)[N+]([O-])=O; Cc1c
    (cc(cc1OC)[N+](=O)[O-])[C@H]2N([C@H](C3=
    CC=CC(=O)N23)C)C(=O)COc4ccc5ccc(c(c5n4)C
    C(=O)O)OC; O=C(O)Cc1c(OC)ccc2ccc(nc21)OC
    C(=O)N1C(C)C2=CC=CC(=O)N2C1c1cc(cc(OC)c1
    C)[N+]([O-])=O    		 (7-methoxy-2-{2-[(1S,3S,4S)-3-(3-methoxy-2-methyl-5-nitrophenyl)-1-methyl-5-oxo-1,5-dihydroimidazo[1,5-a]pyridin-2(3H)-yl]-2-oxoethoxy}quinolin-8-yl)acetic acid
    12574
    A1AEI    		 9 C13 H10 F3 N7 InChI=1S/C13H10F3N7/c1-7-
    6-10(13(14,15)16)19-12(17
    -7)18-9-5-3-2-4-8(9)11-20
    -22-23-21-11/h2-6H,1H3,(H
    ,17,18,19)(H,20,21,22,23);
    XXKGCSWBGJTTJM-UHFFFAOYSA-N    		 Cc1cc(nc(Nc2ccccc2c3[nH]nnn3)n1)C(F)(F)F
    ; Cc1cc(nc(n1)Nc2ccccc2c3[nH]nnn3)C(F)(F
    )F; FC(F)(F)c1cc(C)nc(n1)Nc1ccccc1c1nnn[
    NH]1    		 4-methyl-N-[(2M)-2-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)pyrimidin-2-amine
    12575
    A1AEJ    		 2 C21 H22 N6 O4 InChI=1S/C21H22N6O4/c1-14
    -21(30)18(15(11-22-14)7-9
    -19-24-26-27-25-19)12-23-
    16(8-10-20(28)29)13-31-17
    -5-3-2-4-6-17/h2-7,9,11-1
    2,16,30H,8,10,13H2,1H3,(H
    ,28,29)(H,24,25,26,27)/b9
    -7+,23-12+/t16-/m0/s1;
    QOYDXQUIAOTQIK-QFAAUBHJSA-N    		 Cc1ncc(/C=C/c2[nH]nnn2)c(C=N[C@@H](CCC(O
    )=O)COc3ccccc3)c1O; Cc1c(c(c(cn1)/C=C/c2
    [nH]nnn2)/C=N/[C@@H](CCC(=O)O)COc3ccccc3
    )O; Cc1ncc(C=Cc2[nH]nnn2)c(C=N[CH](CCC(O
    )=O)COc3ccccc3)c1O; O=C(O)CCC(COc1ccccc1
    )/N=C/c1c(cnc(C)c1O)/C=C/c1nnn[NH]1; Cc1
    c(c(c(cn1)C=Cc2[nH]nnn2)C=NC(CCC(=O)O)CO
    c3ccccc3)O    		 (4S)-4-[(E)-({3-hydroxy-2-methyl-5-[(E)-2-(1H-tetrazol-5-yl)ethenyl]pyridin-4-yl}methylidene)amino]-5-phenoxypentanoic acid
    12576
    A1AEK    		 10 C13 H21 N4 O8 P2 S InChI=1S/C13H20N4O8P2S/c1
    -8-11(3-4-24-27(22,23)25-
    26(19,20)21)28-12(7-18)17
    (8)6-10-5-15-9(2)16-13(10
    )14/h5,18H,3-4,6-7H2,1-2H
    3,(H4-,14,15,16,19,20,21,
    22,23)/p+1;
    DKVWQSZJFWOHFA-UHFFFAOYSA-O    		 OCc1sc(CCOP(=O)(O)OP(=O)(O)O)c(C)[n+]1Cc
    1cnc(C)nc1N; Cc1c(sc([n+]1Cc2cnc(nc2N)C)
    CO)CCOP(=O)(O)OP(=O)(O)O; Cc1ncc(C[n+]2c
    (C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2CO)c(N
    )n1    		 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(hydroxymethyl)-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
    12577
    A1AEQ    		 8 C16 H17 N O S InChI=1S/C16H17NOS/c1-12(
    10-11-18)15-8-9-16(19-15)
    13-4-6-14(7-5-13)17(2)3/h
    4-11H,1-3H3/b12-10+;
    LFXNQATVKSUQRE-ZRDIBKRKSA-N    		 C/C(=C\C=O)c1ccc(s1)c1ccc(cc1)N(C)C; C/C
    (=C\C=O)/c1ccc(s1)c2ccc(cc2)N(C)C; CN(C)
    c1ccc(cc1)c2sc(cc2)C(C)=CC=O; CN(C)c1ccc
    (cc1)c2sc(cc2)\C(C)=C\C=O; CC(=CC=O)c1cc
    c(s1)c2ccc(cc2)N(C)C    		 (2E)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}but-2-enal
    12578
    A1AER    		 5 C11 H8 F N5 InChI=1S/C11H8FN5/c12-8-2
    -3-9-7(6-13-10(9)5-8)1-4-
    11-14-16-17-15-11/h1-6,13
    H,(H,14,15,16,17);
    JDBSZVDIUIRSDG-UHFFFAOYSA-N    		 c1cc2c(cc1F)[nH]cc2C=Cc3[nH]nnn3; c1cc2c
    (cc1F)[nH]cc2/C=C/c3[nH]nnn3; Fc1ccc2c([
    nH]cc2\C=C\c3[nH]nnn3)c1; Fc1ccc2c([nH]c
    c2C=Cc3[nH]nnn3)c1; Fc1cc2[NH]cc(/C=C/c3
    nnn[NH]3)c2cc1    		 6-fluoro-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-1H-indole
    12579
    A1AEU    		 2 C20 H25 F3 N2 O2 InChI=1S/C20H25F3N2O2/c1-
    24-17-3-2-15(20(21,22)23)
    12-16(17)18(26)19(24)6-8-
    25(9-7-19)13-14-4-10-27-1
    1-5-14/h2-3,12,14H,4-11,1
    3H2,1H3;
    CEQWEVQYPPXCIW-UHFFFAOYSA-N    		 CN1c2ccc(cc2C(=O)C13CCN(CC3)CC4CCOCC4)C(
    F)(F)F; FC(F)(F)c1cc2C(=O)C3(CCN(CC3)CC3
    CCOCC3)N(C)c2cc1    		 1-methyl-1'-[(oxan-4-yl)methyl]-5-(trifluoromethyl)spiro[indole-2,4'-piperidin]-3(1H)-one
    12580
    A1AEV    		 2 C21 H26 F3 N3 O3 InChI=1S/C21H26F3N3O3/c1-
    25-19(29)27(17-4-2-16(3-5
    -17)21(22,23)24)18(28)20(
    25)8-10-26(11-9-20)14-15-
    6-12-30-13-7-15/h2-5,15H,
    6-14H2,1H3;
    PGRXOQYVDWCZAG-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(cc1)N1C(=O)C2(CCN(CC2)CC2C
    COCC2)N(C)C1=O; CN1C(=O)N(C(=O)C12CCN(CC
    2)CC3CCOCC3)c4ccc(cc4)C(F)(F)F    		 1-methyl-8-[(oxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
    12581
    A1AEW    		 1 C16 H15 Br N4 O4 S InChI=1S/C16H15BrN4O4S/c1
    -24-13-8-7-11(17)9-12(13)
    21-10-16(18-20-21)19-26(2
    2,23)15-6-4-3-5-14(15)25-
    2/h3-10,19H,1-2H3;
    IRKPLEYYYNJDLW-UHFFFAOYSA-N    		 COc1ccccc1S(=O)(=O)Nc2cn(nn2)c3cc(ccc3OC
    )Br; COc1ccc(Br)cc1n2cc(N[S](=O)(=O)c3cc
    ccc3OC)nn2; COc1ccccc1S(=O)(=O)Nc1cn(nn1
    )c1cc(Br)ccc1OC    		 N-[(1M)-1-(5-bromo-2-methoxyphenyl)-1H-1,2,3-triazol-4-yl]-2-methoxybenzene-1-sulfonamide
    12582
    A1AEY    		 8 C18 H18 N6 InChI=1S/C18H18N6/c1-2-4-
    16-14(3-1)15(10-20-16)13-
    5-6-17-18(9-13)24(22-21-1
    7)12-23-8-7-19-11-23/h1-6
    ,9-10,19-20H,7-8,11-12H2;
    SZWPVQXBHWXQID-UHFFFAOYSA-N    		 C1CN(CN1)Cn2nnc3ccc(cc23)c4c[nH]c5ccccc4
    5; c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)n(nn4)
    CN5CCNC5; c1cc(cc2c1nnn2CN1CCNC1)c1c[NH]
    c2ccccc21    		 (6M)-1-[(imidazolidin-1-yl)methyl]-6-(1H-indol-3-yl)-1H-benzotriazole
    12583
    A1AEZ    		 0 C61 H84 F N7 O16 InChI=1S/C61H84FN7O16/c1-
    13-47-61(8)54(84-59(77)85
    -61)35(4)49(67-79-24-16-1
    7-38-26-39(31-65-30-38)55
    (73)63-9)33(2)29-60(7,78-
    12)53(83-58-51(72)46(68(1
    0)11)25-34(3)80-58)36(5)5
    2(37(6)57(76)81-47)82-48(
    70)20-23-64-21-14-15-22-6
    6-44-28-45-41(27-43(44)62
    )50(71)42(56(74)75)32-69(
    45)40-18-19-40/h26-28,30-
    37,40,46-47,51-54,58,64,6
    6,72H,13-15,18-25,29H2,1-
    12H3,(H,63,73)(H,74,75)/b
    67-49+/t33-,34-,35+,36+,3
    7-,46+,47-,51-,52+,53-,54
    -,58+,60-,61-/m1/s1;
    QSECVVVQBOHDAY-AALAPHBKSA-N    		 CCC1C2(C(C(C(=NOCC#Cc3cc(cnc3)C(=O)NC)C(
    CC(C(C(C(C(C(=O)O1)C)OC(=O)CCNCCCCNc4cc5
    c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)C)OC7C(C(
    CC(O7)C)N(C)C)O)(C)OC)C)C)OC(=O)O2)C; CC
    [C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCCC
    Nc2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4)[C@
    H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@@H]([C@
    H]5O)N(C)C)[C@@](C)(C[C@@H](C)\C(=N/OCC#
    Cc6cncc(c6)C(=O)NC)[C@H](C)[C@H]7OC(=O)O
    [C@]17C)OC; O=C(O)C1=CN(C2CC2)c2cc(NCCCC
    NCCC(=O)OC3C(C)C(=O)OC(CC)C4(C)OC(=O)OC4
    C(C)\C(=N\OCC#Cc4cc(cnc4)C(=O)NC)C(C)CC(
    C)(OC)C(OC4OC(C)CC(N(C)C)C4O)C3C)c(F)cc2
    C1=O; CC[CH]1OC(=O)[CH](C)[CH](OC(=O)CCN
    CCCCNc2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4
    )[CH](C)[CH](O[CH]5O[CH](C)C[CH]([CH]5O)
    N(C)C)[C](C)(C[CH](C)C(=NOCC#Cc6cncc(c6)
    C(=O)NC)[CH](C)[CH]7OC(=O)O[C]17C)OC; CC
    [C@@H]1[C@@]2([C@@H]([C@H](/C(=N/OCC#Cc3
    cc(cnc3)C(=O)NC)/[C@@H](C[C@@]([C@@H]([C
    @H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CCNCCCC
    Nc4cc5c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)C)O
    [C@H]7[C@@H]([C@H](C[C@H](O7)C)N(C)C)O)(
    C)OC)C)C)OC(=O)O2)C    		 1-cyclopropyl-7-[(4-{[3-({(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-14-[({3-[5-(methylcarbamoyl)pyridin-3-yl]prop-2-yn-1-yl}oxy)imino]-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl}oxy)-3-oxopropyl]amino}butyl)amino]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name);
    macrolone MCX-66
    12584
    A1AF5    		 8 C20 H22 N6 InChI=1S/C20H22N6/c1-2-4-
    18-16(3-1)17(14-22-18)15-
    5-6-19-20(13-15)26(24-23-
    19)12-11-25-9-7-21-8-10-2
    5/h1-6,13-14,21-22H,7-12H
    2;
    RBVHLCAWUKSDHN-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)n(nn4)CCN
    5CCNCC5; C1CN(CCN1)CCn2nnc3ccc(cc23)c4c[
    nH]c5ccccc45; c1cc(cc2c1nnn2CCN1CCNCC1)c
    1c[NH]c2ccccc21    		 (6M)-6-(1H-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-benzotriazole
    12585
    A1AF7    		 6 C40 H77 O10 P InChI=1S/C40H77O10P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    2-24-26-28-30-32-40(44)50
    -38(36-49-51(45,46)48-34-
    37(42)33-41)35-47-39(43)3
    1-29-27-25-23-21-19-16-14
    -12-10-8-6-4-2/h17-18,37-
    38,41-42H,3-16,19-36H2,1-
    2H3,(H,45,46)/b18-17-/t37
    -,38-/m1/s1;
    PAZGBAOHGQRCBP-LLSCNKDYSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC
    [C@@H](CO)O)OC(=O)CCCCCCC/C=C\CCCCCCCC;
    CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O
    C[CH](O)CO)OC(=O)CCCCCCCC=CCCCCCCCC; CCC
    CCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[
    C@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC; CC
    CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O
    )OC(=O)CCCCCCCC=CCCCCCCCC; O=C(OC(COP(O)
    (=O)OCC(O)CO)COC(=O)CCCCCCCCCCCCCCC)CCCC
    CCC/C=C\CCCCCCCC    		 (19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9Z)-octadec-9-enoate
    12586
    A1AFA    		 1 C16 H13 Cl2 N O3 InChI=1S/C16H13Cl2NO3/c17
    -11-6-7-12(13(18)9-11)15(
    20)19-14(16(21)22)8-10-4-
    2-1-3-5-10/h1-7,9,14H,8H2
    ,(H,19,20)(H,21,22)/t14-/
    m0/s1;
    KDUPLHIWRBQFEC-AWEZNQCLSA-N    		 OC(=O)[CH](Cc1ccccc1)NC(=O)c2ccc(Cl)cc2C
    l; c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c2ccc(
    cc2Cl)Cl; c1ccc(cc1)CC(C(=O)O)NC(=O)c2cc
    c(cc2Cl)Cl; OC(=O)[C@H](Cc1ccccc1)NC(=O)
    c2ccc(Cl)cc2Cl; O=C(NC(Cc1ccccc1)C(=O)O)
    c1ccc(Cl)cc1Cl    		 N-(2,4-dichlorobenzoyl)-L-phenylalanine
    12587
    A1AFC    		 1 C6 H9 N S InChI=1S/C6H9NS/c1-4-5(2)
    8-6(3)7-4/h1-3H3;
    BAMPVSWRQZNDQC-UHFFFAOYSA-N    		 Cc1sc(C)c(C)n1; Cc1c(sc(n1)C)C; Cc1sc(C)
    nc1C    		 2,4,5-trimethyl-1,3-thiazole
    12588
    A1AFD    		 2 C23 H21 Br Cl N3 O InChI=1S/C23H21BrClN3O/c2
    4-20-14-19(15-26-16-20)23
    (29)28-12-10-27(11-13-28)
    22(17-4-2-1-3-5-17)18-6-8
    -21(25)9-7-18/h1-9,14-16,
    22H,10-13H2/t22-/m0/s1;
    HUHIPWIDNVSBFL-QFIPXVFZSA-N    		 c1ccc(cc1)[C@@H](c2ccc(cc2)Cl)N3CCN(CC3)
    C(=O)c4cc(cnc4)Br; Brc1cc(cnc1)C(=O)N1CC
    N(CC1)C(c1ccc(Cl)cc1)c1ccccc1; Clc1ccc(c
    c1)[CH](N2CCN(CC2)C(=O)c3cncc(Br)c3)c4cc
    ccc4; c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3
    )C(=O)c4cc(cnc4)Br; Clc1ccc(cc1)[C@@H](N
    2CCN(CC2)C(=O)c3cncc(Br)c3)c4ccccc4    		 (5-bromopyridin-3-yl){4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}methanone
    12589
    A1AFE    		 2 C27 H23 N3 O3 S InChI=1S/C27H23N3O3S/c31-
    27(23-16-28-15-19-9-12-29
    -26(19)23)30-13-10-18(11-
    14-30)25-21-6-2-1-5-20(21
    )17-34(32,33)24-8-4-3-7-2
    2(24)25/h1-9,12,15-16,29H
    ,10-11,13-14,17H2;
    SQWIJPFDIKPQCT-UHFFFAOYSA-N    		 c1ccc2c(c1)CS(=O)(=O)c3ccccc3C2=C4CCN(CC
    4)C(=O)c5cncc6c5[nH]cc6; O=C(N1CCC(CC1)=
    C2c3ccccc3C[S](=O)(=O)c4ccccc24)c5cncc6c
    c[nH]c56; O=C(c1cncc2cc[NH]c21)N1CC/C(CC
    1)=C1/c2ccccc2S(=O)(=O)Cc2ccccc12    		 11-[1-(1H-pyrrolo[3,2-c]pyridine-7-carbonyl)piperidin-4-ylidene]-6,11-dihydro-5H-5lambda~6~-dibenzo[b,e]thiepine-5,5-dione;
    NZ-804
    12590
    A1AFG    		 1 C38 H38 N6 O3 S InChI=1S/C38H38N6O3S/c1-2
    2-29(19-39-44(22)21-38-16
    -23-13-24(17-38)15-25(14-
    23)18-38)27-9-10-33(41-34
    (27)36(46)47)43-12-11-26-
    5-4-6-28(30(26)20-43)35(4
    5)42-37-40-31-7-2-3-8-32(
    31)48-37/h2-10,19,23-25H,
    11-18,20-21H2,1H3,(H,46,4
    7)(H,40,42,45)/t23-,24-,2
    5-,38+;
    QCQQONWEDCOTBV-XBSKGOHMSA-N    		 Cc1n(CC23CC4CC(CC(C4)C2)C3)ncc1c1ccc(nc1
    C(=O)O)N1CCc2cccc(c2C1)C(=O)Nc1nc2ccccc2
    s1; Cc1c(cnn1CC23CC4CC(C2)CC(C4)C3)c5ccc
    (nc5C(=O)O)N6CCc7cccc(c7C6)C(=O)Nc8nc9cc
    ccc9s8; Cc1n(CC23CC4CC(CC(C4)C2)C3)ncc1c
    5ccc(nc5C(O)=O)N6CCc7cccc(C(=O)Nc8sc9ccc
    cc9n8)c7C6    		 (3M)-3-(1-{[(1r,3R,5S,7r)-adamantan-1-yl]methyl}-5-methyl-1H-pyrazol-4-yl)-6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}pyridine-2-carboxylic acid
    12591
    A1AFH    		 4 C17 H19 N3 O4 InChI=1S/C17H19N3O4/c1-2-
    23-14-8-12-10(7-13(14)16(
    18)22)5-6-19-17(12)24-9-1
    1-3-4-15(21)20-11/h5-8,11
    H,2-4,9H2,1H3,(H2,18,22)(
    H,20,21)/t11-/m0/s1;
    WMLLUHFTFWNDCD-NSHDSACASA-N    		 NC(=O)c1cc2ccnc(OCC3CCC(=O)N3)c2cc1OCC;
    CCOc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N
    )=O; CCOc1cc2c(ccnc2OCC3CCC(=O)N3)cc1C(=
    O)N; CCOc1cc2c(ccnc2OC[C@@H]3CCC(=O)N3)c
    c1C(=O)N; CCOc1cc2c(OC[CH]3CCC(=O)N3)ncc
    c2cc1C(N)=O    		 7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide
    12592
    A1AFO    		 4 C16 H17 N3 O4 InChI=1S/C16H17N3O4/c1-22
    -13-7-11-9(6-12(13)15(17)
    21)4-5-18-16(11)23-8-10-2
    -3-14(20)19-10/h4-7,10H,2
    -3,8H2,1H3,(H2,17,21)(H,1
    9,20)/t10-/m0/s1;
    DKOZNISSKWTTSU-JTQLQIEISA-N    		 COc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)
    =O; NC(=O)c1cc2ccnc(OCC3CCC(=O)N3)c2cc1O
    C; COc1cc2c(OC[CH]3CCC(=O)N3)nccc2cc1C(N
    )=O; COc1cc2c(ccnc2OCC3CCC(=O)N3)cc1C(=O
    )N; COc1cc2c(ccnc2OC[C@@H]3CCC(=O)N3)cc1
    C(=O)N    		 7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide
    12593
    A1AFR    		 2 C22 H24 N6 O3 InChI=1S/C22H24N6O3/c1-4-
    19(29)27-8-7-15(12-27)28-
    22-20(21(23)24-13-25-22)1
    8(26-28)6-5-14-9-16(30-2)
    11-17(10-14)31-3/h9-11,13
    ,15H,4,7-8,12H2,1-3H3,(H2
    ,23,24,25)/t15-/m0/s1;
    DZLNAZQOANZLHT-HNNXBMFYSA-N    		 CCC(=O)N1CCC(C1)n2c3c(c(n2)C#Cc4cc(cc(c4
    )OC)OC)c(ncn3)N; CCC(=O)N1CC[CH](C1)n2nc
    (C#Cc3cc(OC)cc(OC)c3)c4c(N)ncnc24; CCC(=
    O)N1CC[C@@H](C1)n2c3c(c(n2)C#Cc4cc(cc(c4
    )OC)OC)c(ncn3)N; CCC(=O)N1CC[C@@H](C1)n2
    nc(C#Cc3cc(OC)cc(OC)c3)c4c(N)ncnc24; CCC
    (=O)N1CCC(C1)n1nc(C#Cc2cc(OC)cc(OC)c2)c2
    c(N)ncnc21    		 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]propan-1-one
    12594
    A1AFY    		 1 C6 H10 O4 InChI=1S/C6H10O4/c1-6(10,
    2-3-7)4-5(8)9/h3,10H,2,4H
    2,1H3,(H,8,9)/t6-/m1/s1;
    CWCYSIIDJAVQSK-ZCFIWIBFSA-N    		 C[C](O)(CC=O)CC(O)=O; CC(O)(CC=O)CC(O)=O
    ; CC(CC=O)(CC(=O)O)O; C[C@@](CC=O)(CC(=O
    )O)O; C[C@@](O)(CC=O)CC(O)=O    		 (R)-mevaldehyde;
    (3R)-3-hydroxy-3-methyl-5-oxopentanoic acid
    12595
    A1AG0    		 18 C22 H19 Cl N4 O2 InChI=1S/C22H19ClN4O2/c1-
    13(14-6-15(9-24-8-14)22-2
    6-11-21(23)27-22)29-17-2-
    3-20-19(7-17)18-4-5-28-12
    -16(18)10-25-20/h2-3,6-11
    ,13H,4-5,12H2,1H3,(H,26,2
    7)/t13-/m1/s1;
    ZZTIEDAGFODKQY-CYBMUJFWSA-N    		 CC(c1cc(cnc1)c2[nH]cc(n2)Cl)Oc3ccc4c(c3)
    c5c(cn4)COCC5; C[C@@H](Oc1ccc2ncc3COCCc3
    c2c1)c4cncc(c4)c5[nH]cc(Cl)n5; Clc1nc([N
    H]c1)c1cc(cnc1)C(C)Oc1cc2c3CCOCc3cnc2cc1
    ; C[C@H](c1cc(cnc1)c2[nH]cc(n2)Cl)Oc3ccc
    4c(c3)c5c(cn4)COCC5; C[CH](Oc1ccc2ncc3CO
    CCc3c2c1)c4cncc(c4)c5[nH]cc(Cl)n5    		 9-{(1R)-1-[(5P)-5-(4-chloro-1H-imidazol-2-yl)pyridin-3-yl]ethoxy}-1,4-dihydro-2H-pyrano[3,4-c]quinoline
    12596
    A1AG1    		 13 C29 H38 Cl2 N4 O2 InChI=1S/C29H38Cl2N4O2/c1
    -19(2)14-26(28(36)33-17-2
    1-9-11-24(30)25(31)15-21)
    34-13-12-23(10-8-20-6-4-3
    -5-7-20)35-18-22(32)16-27
    (35)29(34)37/h3-7,9,11,15
    ,19,22-23,26-27H,8,10,12-
    14,16-18,32H2,1-2H3,(H,33
    ,36)/t22-,23-,26-,27+/m1/
    s1;
    OUNCNWBQPZONLJ-CIMSBJEKSA-N    		 CC(C)C[C@H](C(=O)NCc1ccc(c(c1)Cl)Cl)N2CC
    [C@H](N3C[C@@H](C[C@H]3C2=O)N)CCc4ccccc4
    ; Clc1ccc(cc1Cl)CNC(=O)C(CC(C)C)N1CCC(CC
    c2ccccc2)N2CC(N)CC2C1=O; CC(C)C[CH](N1CC
    [CH](CCc2ccccc2)N3C[CH](N)C[CH]3C1=O)C(=
    O)NCc4ccc(Cl)c(Cl)c4; CC(C)CC(C(=O)NCc1c
    cc(c(c1)Cl)Cl)N2CCC(N3CC(CC3C2=O)N)CCc4c
    cccc4; CC(C)C[C@@H](N1CC[C@@H](CCc2ccccc
    2)N3C[C@H](N)C[C@H]3C1=O)C(=O)NCc4ccc(Cl
    )c(Cl)c4    		 (2R)-2-[(5R,6S,8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide
    12597
    A1AG2    		 1 C26 H24 F I N6 O4 S InChI=1S/C26H24FIN6O4S/c2
    7-17-4-3-15(23(36)16(17)1
    1-35)10-33-5-1-2-14(8-33)
    9-34-25-22(24(29)30-12-31
    -25)32-26(34)39-21-7-20-1
    9(6-18(21)28)37-13-38-20/
    h3-4,6-7,11-12,14,36H,1-2
    ,5,8-10,13H2,(H2,29,30,31
    )/t14-/m0/s1;
    KTMOYNRHBABLKL-AWEZNQCLSA-N    		 c1cc(c(c(c1CN2CCCC(C2)Cn3c4c(c(ncn4)N)nc
    3Sc5cc6c(cc5I)OCO6)O)C=O)F; Fc1ccc(CN2CC
    CC(C2)Cn2c3ncnc(N)c3nc2Sc2cc3OCOc3cc2I)c
    (O)c1C=O; c1cc(c(c(c1CN2CCC[C@@H](C2)Cn3
    c4c(c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6)O)C=O)
    F; Nc1ncnc2n(C[CH]3CCCN(C3)Cc4ccc(F)c(C=
    O)c4O)c(Sc5cc6OCOc6cc5I)nc12; Nc1ncnc2n(
    C[C@@H]3CCCN(C3)Cc4ccc(F)c(C=O)c4O)c(Sc5
    cc6OCOc6cc5I)nc12    		 3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}-6-fluoro-2-hydroxybenzaldehyde
    12598
    A1AG4    		 2 C13 H8 Cl2 F N O4 S InChI=1S/C13H8Cl2FNO4S/c1
    4-10-4-2-8(6-11(10)15)22(
    20,21)17-7-1-3-9(13(18)19
    )12(16)5-7/h1-6,17H,(H,18
    ,19);
    MZRQIERHJHPZRP-UHFFFAOYSA-N    		 c1cc(c(cc1NS(=O)(=O)c2ccc(c(c2)Cl)Cl)F)C
    (=O)O; OC(=O)c1ccc(N[S](=O)(=O)c2ccc(Cl)
    c(Cl)c2)cc1F; Clc1ccc(cc1Cl)S(=O)(=O)Nc1
    ccc(C(=O)O)c(F)c1    		 4-(3,4-dichlorobenzene-1-sulfonamido)-2-fluorobenzoic acid
    12599
    A1AG5    		 2 C16 H10 Cl2 N2 O4 S InChI=1S/C16H10Cl2N2O4S/c
    17-12-5-3-9(8-13(12)18)25
    (23,24)20-14-6-4-11(16(21
    )22)10-2-1-7-19-15(10)14/
    h1-8,20H,(H,21,22);
    FOXJHCVTBQEFGO-UHFFFAOYSA-N    		 OC(=O)c1ccc(N[S](=O)(=O)c2ccc(Cl)c(Cl)c2
    )c3ncccc13; Clc1ccc(cc1Cl)S(=O)(=O)Nc1cc
    c(c2cccnc12)C(=O)O; c1cc2c(ccc(c2nc1)NS(
    =O)(=O)c3ccc(c(c3)Cl)Cl)C(=O)O    		 8-(3,4-dichlorobenzene-1-sulfonamido)quinoline-5-carboxylic acid
    12600
    A1AG6    		 1 C20 H20 Cl N3 O5 S InChI=1S/C20H20ClN3O5S/c1
    -24-10-15-14(20(25)26)6-7
    -17(19(15)22-24)23-30(27,
    28)13-5-8-18(16(21)9-13)2
    9-11-12-3-2-4-12/h5-10,12
    ,23H,2-4,11H2,1H3,(H,25,2
    6);
    YQZJJRYTQVNURJ-UHFFFAOYSA-N    		 Cn1cc2c(ccc(N[S](=O)(=O)c3ccc(OCC4CCC4)c
    (Cl)c3)c2n1)C(O)=O; Cn1cc2c(ccc(c2n1)NS(
    =O)(=O)c3ccc(c(c3)Cl)OCC4CCC4)C(=O)O; Cl
    c1cc(ccc1OCC1CCC1)S(=O)(=O)Nc1ccc(c2cn(C
    )nc21)C(=O)O    		 7-[3-chloro-4-(cyclobutylmethoxy)benzene-1-sulfonamido]-2-methyl-2H-indazole-4-carboxylic acid
    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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