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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
    11801
    9L5
    ZINC000040087267    		 1 C19 H23 N5 O2 InChI=1S/C19H23N5O2/c1-6-
    24-17-8-7-14(9-16(17)21-1
    2(3)19(24)26)18(25)22-11(
    2)15-10-20-23(5)13(15)4/h
    7-11H,6H2,1-5H3,(H,22,25)
    /t11-/m0/s1;
    ZHMKNBFQCHDNKP-NSHDSACASA-N    		 CCN1c2ccc(cc2N=C(C1=O)C)C(=O)NC(C)c3cnn(
    c3C)C; CCN1c2ccc(cc2N=C(C1=O)C)C(=O)N[C@
    @H](C)c3cnn(c3C)C; CCN1C(=O)C(=Nc2cc(ccc
    12)C(=O)N[C@@H](C)c3cnn(C)c3C)C; CCN1C(=
    O)C(=Nc2cc(ccc12)C(=O)N[CH](C)c3cnn(C)c3
    C)C    		 ~{N}-[(1~{S})-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-ethyl-3-methyl-2-oxidanylidene-quinoxaline-6-carboxamide
    11802
    9L6
    ZINC000001685955    		 1 C4 H9 N InChI=1S/C4H9N/c5-3-4-1-2
    -4/h4H,1-3,5H2;
    IGSKHXTUVXSOMB-UHFFFAOYSA-N    		 NCC1CC1; C1CC1CN cyclopropylmethanamine
    11803
    9L7    		 2 C34 H37 N3 O2 InChI=1S/C34H37N3O2/c38-3
    2(25-14-6-2-7-15-25)26-20
    -22-27(23-21-26)33-36-29-
    18-10-11-19-30(29)37(33)3
    1(24-12-4-1-5-13-24)34(39
    )35-28-16-8-3-9-17-28/h2,
    6-7,10-11,14-15,18-24,28,
    31H,1,3-5,8-9,12-13,16-17
    H2,(H,35,39)/t31-/m0/s1;
    UYOADCMXWNRRPQ-HKBQPEDESA-N    		 c1ccc(cc1)C(=O)c2ccc(cc2)c3nc4ccccc4n3[C
    @@H](C5CCCCC5)C(=O)NC6CCCCC6; O=C(NC1CCC
    CC1)[C@H](C2CCCCC2)n3c4ccccc4nc3c5ccc(cc
    5)C(=O)c6ccccc6; c1ccc(cc1)C(=O)c2ccc(cc
    2)c3nc4ccccc4n3C(C5CCCCC5)C(=O)NC6CCCCC6
    ; O=C(NC1CCCCC1)[CH](C2CCCCC2)n3c4ccccc4
    nc3c5ccc(cc5)C(=O)c6ccccc6; c6c1c(n(c(n1
    )c2ccc(cc2)C(=O)c3ccccc3)C(C(NC4CCCCC4)=
    O)C5CCCCC5)ccc6    		 (2S)-2-{2-[4-(benzenecarbonyl)phenyl]-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide
    11804
    9L8
    CHEMBL4068103    		 1 C18 H20 N4 O4 InChI=1S/C18H20N4O4/c19-1
    3-15(25)14(24)12(8-23)26-
    16(13)18-20-17(21-22-18)1
    1-6-5-9-3-1-2-4-10(9)7-11
    /h1-7,12-16,23-25H,8,19H2
    ,(H,20,21,22)/t12-,13-,14
    -,15-,16-/m1/s1;
    IMNCDLXOKIGZHY-OXGONZEZSA-N    		 N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]
    nc(n2)c3ccc4ccccc4c3; c1ccc2cc(ccc2c1)c3
    nc([nH]n3)[C@H]4[C@@H]([C@H]([C@@H]([C@H
    ](O4)CO)O)O)N; N[C@@H]1[C@@H](O)[C@H](O)
    [C@@H](CO)O[C@H]1c2[nH]nc(n2)c3ccc4ccccc
    4c3; c1ccc2cc(ccc2c1)c3nc([nH]n3)C4C(C(C
    (C(O4)CO)O)O)N    		 (2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(3-naphthalen-2-yl-1~{H}-1,2,4-triazol-5-yl)oxane-3,4-diol
    11805
    9L9
    CHEMBL3622702
    ZINC000095920734    		 6 C17 H19 N7 O7 InChI=1S/C17H19N7O7/c18-1
    2-11(14(28)24-16(19)23-12
    )22-17(31)20-8-3-1-7(2-4-
    8)13(27)21-9(15(29)30)5-6
    -10(25)26/h1-4,9H,5-6H2,(
    H,21,27)(H,25,26)(H,29,30
    )(H2,20,22,31)(H5,18,19,2
    3,24,28)/t9-/m0/s1;
    WBQDVZMETQWVQD-VIFPVBQESA-N    		 O=C2C(NC(=O)Nc1ccc(C(=O)NC(C(=O)O)CCC(=O
    )O)cc1)=C(N=C(N)N2)N; c1cc(ccc1C(=O)N[C@
    @H](CCC(=O)O)C(=O)O)NC(=O)NC2=C(N=C(NC2=
    O)N)N; NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(=O)N
    [CH](CCC(O)=O)C(O)=O)C(=O)N1)N; NC1=NC(=
    C(NC(=O)Nc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O
    )C(O)=O)C(=O)N1)N; c1cc(ccc1C(=O)NC(CCC(
    =O)O)C(=O)O)NC(=O)NC2=C(N=C(NC2=O)N)N    		 (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid
    11806
    9LA    		 2 C28 H25 Cl F2 N2 O3 InChI=1S/C28H25ClF2N2O3/c
    29-20-10-6-18(7-11-20)27-
    32-24-14-22(30)23(31)15-2
    5(24)33(27)26(17-4-2-1-3-
    5-17)16-36-21-12-8-19(9-1
    3-21)28(34)35/h6-15,17,26
    H,1-5,16H2,(H,34,35)/t26-
    /m1/s1;
    DLAMZHRFSSYYFX-AREMUKBSSA-N    		 c1cc(ccc1c2nc3cc(c(cc3n2C(COc4ccc(cc4)C(
    =O)O)C5CCCCC5)F)F)Cl; n3(C(C1CCCCC1)COc2
    ccc(cc2)C(O)=O)c5cc(F)c(cc5nc3c4ccc(cc4)
    Cl)F; OC(=O)c1ccc(OC[CH](C2CCCCC2)n3c4cc
    (F)c(F)cc4nc3c5ccc(Cl)cc5)cc1; c1cc(ccc1
    c2nc3cc(c(cc3n2[C@H](COc4ccc(cc4)C(=O)O)
    C5CCCCC5)F)F)Cl; OC(=O)c1ccc(OC[C@H](C2C
    CCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)cc
    1    		 4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}benzoic acid
    11807
    9LB
    CHEMBL4087784    		 1 C14 H18 N4 O4 InChI=1S/C14H18N4O4/c15-9
    -11(21)10(20)8(6-19)22-12
    (9)14-16-13(17-18-14)7-4-
    2-1-3-5-7/h1-5,8-12,19-21
    H,6,15H2,(H,16,17,18)/t8-
    ,9-,10-,11-,12-/m1/s1;
    RPVORBKHTZKTGY-LZQZFOIKSA-N    		 N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H
    ]1c2[nH]c(nn2)c3ccccc3; c1ccc(cc1)c2[nH]
    c(nn2)C3C(C(C(C(O3)CO)O)O)N; c1ccc(cc1)c
    2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@
    H](O3)CO)O)O)N; N[CH]1[CH](O)[CH](O)[CH]
    (CO)O[CH]1c2[nH]c(nn2)c3ccccc3    		 (2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(5-phenyl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4-diol
    11808
    9LC    		 2 C30 H43 N O5 InChI=1S/C30H43NO5/c1-6-1
    8-12-16(2)14-28(4)17(3)15
    -30(28)26(35)24(27(36)31-
    30)25(34)29(5)19(13-23(18
    )33)10-11-20-21(29)8-7-9-
    22(20)32/h10-11,14,17-23,
    32-33,35H,6-9,12-13,15H2,
    1-5H3,(H,31,36)/b16-14+/t
    17-,18-,19+,20+,21-,22+,2
    3-,28+,29-,30-/m1/s1;
    FPGYXUMODXYNNS-BKXSIXICSA-N    		 CC[CH]1CC(=C[C]2(C)[CH](C)C[C]23NC(=O)C(
    =C3O)C(=O)[C]4(C)[CH](C[CH]1O)C=C[CH]5[C
    H](O)CCC[CH]45)C; CC[C@@H]1C\C(=C\[C@@]2
    (C)[C@H](C)C[C@]23NC(=O)C(=C3O)C(=O)[C@]
    4(C)[C@H](C[C@H]1O)C=C[C@@H]5[C@@H](O)CC
    C[C@@H]45)C; CCC1CC(=CC2(C(CC23C(=C(C(=O
    )C4(C5CCCC(C5C=CC4CC1O)O)C)C(=O)N3)O)C)C
    )C; CC[C@@H]1C/C(=C/[C@]2([C@@H](C[C@@]2
    3C(=C(C(=O)[C@]4([C@@H]5CCC[C@@H]([C@H]5
    C=C[C@H]4C[C@H]1O)O)C)C(=O)N3)O)C)C)/C    		 (4S,4aS,6aR,8R,9R,11E,12aR,14aS,17E,18aR,18bR)-9-ethyl-4,8,19-trihydroxy-11,12a,13,18a-tetramethyl-2,3,4,4a,6a,7,8,9,10,12a,13,14,18a,18b-tetradecahydro-14a,17-(metheno)cyclobuta[b]naphtho[2,1-j][1]azacyclotetradecine-16,18(1H,15H)-dione
    11809
    9LD    		 2 C26 H24 N4 O5 S2 InChI=1S/C26H24N4O5S2/c1-
    2-35-26(32)18-10-12-19(13
    -11-18)27-25(31)24-21-17-
    29(37(33,34)23-9-6-16-36-
    23)15-14-22(21)28-30(24)2
    0-7-4-3-5-8-20/h3-13,16H,
    2,14-15,17H2,1H3,(H,27,31
    );
    XNXCVMCHZZGPLW-UHFFFAOYSA-N    		 CCOC(=O)c1ccc(cc1)NC(=O)c2c3c(nn2c4ccccc
    4)CCN(C3)S(=O)(=O)c5cccs5; CCOC(=O)c1ccc
    (NC(=O)c2n(nc3CCN(Cc23)[S](=O)(=O)c4sccc
    4)c5ccccc5)cc1; n3(c1ccccc1)c(C(Nc2ccc(C
    (OCC)=O)cc2)=O)c4c(n3)CCN(C4)S(=O)(=O)c5
    cccs5    		 ethyl 4-({2-phenyl-5-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carbonyl}amino)benzoate
    11810
    9LE
    CHEMBL4101331    		 2 C19 H21 N3 O4 InChI=1S/C19H21N3O4/c20-1
    5-17(25)16(24)14(9-23)26-
    18(15)19-21-8-13(22-19)12
    -6-5-10-3-1-2-4-11(10)7-1
    2/h1-8,14-18,23-25H,9,20H
    2,(H,21,22)/t14-,15-,16-,
    17-,18-/m1/s1;
    VXVNVASERGBQNT-DUQPFJRNSA-N    		 c1ccc2cc(ccc2c1)c3c[nH]c(n3)[C@H]4[C@@H]
    ([C@H]([C@@H]([C@H](O4)CO)O)O)N; N[C@@H]
    1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c2[nH
    ]cc(n2)c3ccc4ccccc4c3; c1ccc2cc(ccc2c1)c
    3c[nH]c(n3)C4C(C(C(C(O4)CO)O)O)N; N[CH]1
    [CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]cc(n2)
    c3ccc4ccccc4c3    		 (2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1~{H}-imidazol-2-yl)oxane-3,4-diol
    11811
    9LF    		 1 C39 H49 N O14 InChI=1S/C39H49NO14/c1-17
    -11-10-12-18(2)38(49)40-2
    4-15-26(53-27(43)16-41)28
    -29(34(24)47)33(46)22(6)3
    6-30(28)37(48)39(8,54-36)
    51-14-13-25(50-9)19(3)35(
    52-23(7)42)21(5)32(45)20(
    4)31(17)44/h10-15,17,19-2
    1,25,31-32,35,41,44-47H,1
    6H2,1-9H3,(H,40,49)/b11-1
    0+,14-13+,18-12+/t17-,19+
    ,20+,21+,25-,31-,32+,35+,
    39-/m0/s1;
    OCUBKDJIPNISSD-WPPPCPPGSA-N    		 Cc1c(c2c3c(cc(c2O)NC(=O)/C(=C/C=C/[C@@H]
    ([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H](
    [C@H](/C=C/O[C@@]4(C(=O)c3c1O4)C)OC)C)OC
    (=O)C)C)O)C)O)C)/C)OC(=O)CO)O; CO[CH]1C=
    CO[C]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=CC=
    C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH]
    (OC(C)=O)[CH]1C)C)cc(OC(=O)CO)c4c3C2=O;
    Cc1c(c2c3c(cc(c2O)NC(=O)C(=CC=CC(C(C(C(C
    (C(C(C(C=COC4(C(=O)c3c1O4)C)OC)C)OC(=O)C
    )C)O)C)O)C)C)OC(=O)CO)O; COC1C(C(C(C(C(C
    (C(C=CC=C(C(Nc4c(c3c(c(c2OC(OC=C1)(C)C(c
    2c3c(c4)OC(=O)CO)=O)C)O)O)=O)C)C)O)C)O)C
    )OC(C)=O)C; CO[C@H]1\C=C\O[C@@]2(C)Oc3c(
    C)c(O)c4c(O)c(NC(=O)\C(=C\C=C\[C@H](C)[C
    @H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O
    C(C)=O)[C@@H]1C)C)cc(OC(=O)CO)c4c3C2=O    		 (2S,12E,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yl hydroxyacetate;
    Rifamycin L
    11812
    9LG    		 1 C28 H26 F N3 O3 S InChI=1S/C28H26FN3O3S/c29
    -24-13-7-8-14-27(24)36(34
    ,35)31-16-15-23-17-25(28(
    33)30-18-21-9-3-1-4-10-21
    )32(26(23)20-31)19-22-11-
    5-2-6-12-22/h1-14,17H,15-
    16,18-20H2,(H,30,33);
    RHCKOZJXWTXZPZ-UHFFFAOYSA-N    		 Fc1ccccc1[S](=O)(=O)N2CCc3cc(n(Cc4ccccc4
    )c3C2)C(=O)NCc5ccccc5; c1ccc(cc1)CNC(=O)
    c2cc3c(n2Cc4ccccc4)CN(CC3)S(=O)(=O)c5ccc
    cc5F; c4(C(=O)NCc1ccccc1)cc3CCN(S(c2cccc
    c2F)(=O)=O)Cc3n4Cc5ccccc5    		 N,1-dibenzyl-6-[(2-fluorophenyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
    11813
    9LH
    CHEMBL4534172
    ZINC000096085312    		 1 C38 H62 N4 O16 InChI=1S/C38H62N4O16/c1-1
    9(2)13-11-9-7-5-4-6-8-10-
    12-14-24(46)40-27-31(51)2
    8(48)22(55-37(27)58-36-26
    (39-20(3)44)30(50)29(49)2
    3(18-43)56-36)17-21(45)34
    -32(52)33(53)35(57-34)42-
    16-15-25(47)41-38(42)54/h
    12,14-16,19,21-23,26-37,4
    3,45,48-53H,4-11,13,17-18
    H2,1-3H3,(H,39,44)(H,40,4
    6)(H,41,47,54)/b14-12+/t2
    1-,22-,23-,26-,27-,28+,29
    -,30-,31-,32+,33-,34-,35-
    ,36-,37+/m1/s1;
    MEYZYGMYMLNUHJ-DIRMKAHISA-N    		 CC(C)CCCCCCCCCC=CC(=O)N[CH]1[CH](O)[CH](
    O)[CH](C[CH](O)[CH]2O[CH]([CH](O)[CH]2O)
    N3C=CC(=O)NC3=O)O[CH]1O[CH]4O[CH](CO)[CH
    ](O)[CH](O)[CH]4NC(C)=O; CC(C)CCCCCCCCC/
    C=C/C(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H
    ](C[C@@H](O)[C@H]2O[C@H]([C@H](O)[C@@H]2
    O)N3C=CC(=O)NC3=O)O[C@H]1O[C@H]4O[C@H](C
    O)[C@@H](O)[C@H](O)[C@H]4NC(C)=O; CC(C)C
    CCCCCCCCC=CC(=O)NC1C(C(C(OC1OC2C(C(C(C(O
    2)CO)O)O)NC(=O)C)CC(C3C(C(C(O3)N4C=CC(=O
    )NC4=O)O)O)O)O)O; CC(C)CCCCCCCCC/C=C/C(=
    O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@
    H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N
    C(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](
    O3)N4C=CC(=O)NC4=O)O)O)O)O)O    		 Tunicamycin
    11814
    9LI
    CHEMBL2396992
    ZINC000001235017    		 1 C11 H12 Cl2 N2 InChI=1S/C11H12Cl2N2/c1-6
    -8(2-3-14)11-9(13)4-7(12)
    5-10(11)15-6/h4-5,15H,2-3
    ,14H2,1H3;
    JCTJISIFGZHOFY-UHFFFAOYSA-N    		 Cc1c(c2c([nH]1)cc(cc2Cl)Cl)CCN; Cc1[nH]c
    2cc(Cl)cc(Cl)c2c1CCN; Clc1cc2c(c(Cl)c1)c
    (c(n2)C)CCN    		 2-(4,6-dichloro-2-methyl-1H-indol-3-yl)ethanamine
    11815
    9LJ    		 2 C28 H23 Cl F2 N4 O InChI=1S/C28H23ClF2N4O/c2
    9-20-12-10-18(11-13-20)27
    -33-24-14-21(30)22(31)15-
    25(24)35(27)26(17-6-2-1-3
    -7-17)28(36)34-23-9-5-4-8
    -19(23)16-32/h4-5,8-15,17
    ,26H,1-3,6-7H2,(H,34,36)/
    t26-/m0/s1;
    KQOKFDLIIQSPMA-SANMLTNESA-N    		 Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)Nc4ccccc
    4C#N)c2cc1F)c5ccc(Cl)cc5; c1ccc(c(c1)C#N
    )NC(=O)[C@H](C2CCCCC2)n3c4cc(c(cc4nc3c5c
    cc(cc5)Cl)F)F; c5c1c(n(c(n1)c2ccc(cc2)Cl
    )C(C3CCCCC3)C(=O)Nc4c(C#N)cccc4)cc(c5F)F
    ; c1ccc(c(c1)C#N)NC(=O)C(C2CCCCC2)n3c4cc
    (c(cc4nc3c5ccc(cc5)Cl)F)F; Fc1cc2nc(n([C
    H](C3CCCCC3)C(=O)Nc4ccccc4C#N)c2cc1F)c5c
    cc(Cl)cc5    		 (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide
    11816
    9LK
    CHEMBL4282392    		 2 C17 H14 Cl N3 O3 InChI=1S/C17H14ClN3O3/c1-
    10-16(23-11(2)20-10)17(22
    )21-13-5-8-15(19-9-13)24-
    14-6-3-12(18)4-7-14/h3-9H
    ,1-2H3,(H,21,22);
    NKGOFWDSBBVHLO-UHFFFAOYSA-N    		 Cc1oc(c(C)n1)C(=O)Nc2ccc(Oc3ccc(Cl)cc3)n
    c2; Cc1c(oc(n1)C)C(=O)Nc2ccc(nc2)Oc3ccc(
    cc3)Cl    		 ~{N}-[6-(4-chloranylphenoxy)pyridin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
    11817
    9LL
    CHEMBL4452106
    ZINC000575624026    		 8 C19 H14 F N3 O3 S InChI=1S/C19H14FN3O3S/c20
    -12-5-6-15(24)14(9-12)16(
    17(25)22-19-21-7-8-27-19)
    23-10-11-3-1-2-4-13(11)18
    (23)26/h1-9,16,24H,10H2,(
    H,21,22,25)/t16-/m1/s1;
    YTUFHOKUFOQRDF-MRXNPFEDSA-N    		 Oc1ccc(F)cc1[C@@H](N2Cc3ccccc3C2=O)C(=O)
    Nc4sccn4; c1ccc2c(c1)CN(C2=O)C(c3cc(ccc3
    O)F)C(=O)Nc4nccs4; c1ccc2c(c1)CN(C2=O)[C
    @H](c3cc(ccc3O)F)C(=O)Nc4nccs4; C(=O)(C(
    c1c(ccc(c1)F)O)N3Cc2c(cccc2)C3=O)Nc4nccs
    4; Oc1ccc(F)cc1[CH](N2Cc3ccccc3C2=O)C(=O
    )Nc4sccn4    		 (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
    11818
    9LM    		 1 C21 H23 N3 O3 S2 InChI=1S/C21H23N3O3S2/c1-
    15(2)22-21(25)24-18(16-7-
    4-3-5-8-16)13-17-10-11-23
    (14-19(17)24)29(26,27)20-
    9-6-12-28-20/h3-9,12-13,1
    5H,10-11,14H2,1-2H3,(H,22
    ,25);
    TYBYSTDSEWDDKH-UHFFFAOYSA-N    		 c1(cc2CCN(Cc2n1C(=O)NC(C)C)S(=O)(c3cccs3
    )=O)c4ccccc4; CC(C)NC(=O)n1c2CN(CCc2cc1c
    3ccccc3)[S](=O)(=O)c4sccc4; CC(C)NC(=O)n
    1c(cc2c1CN(CC2)S(=O)(=O)c3cccs3)c4ccccc4    		 2-phenyl-N-(propan-2-yl)-6-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-1-carboxamide
    11819
    9LN
    CHEMBL4293001
    ZINC000010677807    		 1 C22 H21 N5 O3 InChI=1S/C22H21N5O3/c1-3-
    26-19-10-9-16(11-18(19)24
    -20(28)22(26)30)21(29)25(
    2)13-15-12-23-27(14-15)17
    -7-5-4-6-8-17/h4-12,14H,3
    ,13H2,1-2H3,(H,24,28);
    WOECCYJDFDPEPV-UHFFFAOYSA-N    		 CCN1c2ccc(cc2NC(=O)C1=O)C(=O)N(C)Cc3cnn(
    c3)c4ccccc4; CCN1C(=O)C(=O)Nc2cc(ccc12)C
    (=O)N(C)Cc3cnn(c3)c4ccccc4    		 1-ethyl-~{N}-methyl-2,3-bis(oxidanylidene)-~{N}-[(1-phenylpyrazol-4-yl)methyl]-4~{H}-quinoxaline-6-carboxamide
    11820
    9LO
    CHEMBL3622700
    ZINC000098208619    		 0 C12 H12 N6 O4 InChI=1S/C12H12N6O4/c13-8
    -7(9(19)18-11(14)17-8)16-
    12(22)15-6-3-1-5(2-4-6)10
    (20)21/h1-4H,(H,20,21)(H2
    ,15,16,22)(H5,13,14,17,18
    ,19);
    PYZLZAMQAFSOFT-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)O)NC(=O)NC2=C(N=C(NC2=O)N)
    N; NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(O)=O)C(=
    O)N1)N; O=C2C(NC(=O)Nc1ccc(C(=O)O)cc1)=C
    (N=C(N)N2)N    		 4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]benzoic acid
    11821
    9LP    		 2 C27 H30 Cl F2 N3 O5 S InChI=1S/C27H30ClF2N3O5S/
    c28-18-8-6-17(7-9-18)26-3
    2-23-14-21(29)22(30)15-24
    (23)33(26)25(16-4-2-1-3-5
    -16)27(34)31-19-10-12-20(
    13-11-19)38-39(35,36)37/h
    6-9,14-16,19-20,25H,1-5,1
    0-13H2,(H,31,34)(H,35,36,
    37)/t19-,20-,25-/m0/s1;
    SEHWHKGFYAXJEE-RLSLOFABSA-N    		 O[S](=O)(=O)O[CH]1CC[CH](CC1)NC(=O)[CH](
    C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5
    ; C1CCCCC1C(C(=O)NC2CCC(CC2)OS(=O)(O)=O)
    n4c(nc3c4cc(c(c3)F)F)c5ccc(cc5)Cl; c1cc(
    ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)NC5CC
    C(CC5)OS(=O)(=O)O)F)F)Cl; c1cc(ccc1c2nc3
    cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCC(CC
    5)OS(=O)(=O)O)F)F)Cl; O[S](=O)(=O)O[C@@H
    ]1CC[C@H](CC1)NC(=O)[C@H](C2CCCCC2)n3c4c
    c(F)c(F)cc4nc3c5ccc(Cl)cc5    		 trans-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)cyclohexyl hydrogen sulfate
    11822
    9LQ    		 7 C21 H24 B N3 O4 S InChI=1S/C21H24BN3O4S/c26
    -22(27)20-7-2-1-5-18(20)1
    6-24-11-4-12-25(14-13-24)
    30(28,29)21-8-3-6-17-15-2
    3-10-9-19(17)21/h1-3,5-10
    ,15,26-27H,4,11-14,16H2;
    QFOWOOVTQLNTIX-UHFFFAOYSA-N    		 B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3
    ccnc4)(O)O; OB(O)c1ccccc1CN2CCCN(CC2)[S]
    (=O)(=O)c3cccc4cnccc34    		 [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid
    11823
    9LR
    CHEMBL454697
    ZINC000000968225    		 2 C10 H16 InChI=1S/C10H16/c1-8(2)10
    -6-4-9(3)5-7-10/h4H,5-7H2
    ,1-3H3;
    MOYAFQVGZZPNRA-UHFFFAOYSA-N    		 CC(C)=C1CCC(=CC1)C; CC1=CCC(=C(C)C)CC1;
    C/C(C)=C1\CC=C(C)CC1    		 1-methyl-4-(propan-2-ylidene)cyclohex-1-ene
    11824
    9LS    		 2 C27 H23 Cl F3 N3 O InChI=1S/C27H23ClF3N3O/c2
    8-18-12-10-17(11-13-18)26
    -32-23-14-20(30)21(31)15-
    24(23)34(26)25(16-6-2-1-3
    -7-16)27(35)33-22-9-5-4-8
    -19(22)29/h4-5,8-16,25H,1
    -3,6-7H2,(H,33,35)/t25-/m
    0/s1;
    JBLFHKBJHMUDCM-VWLOTQADSA-N    		 c1ccc(c(c1)NC(=O)[C@H](C2CCCCC2)n3c4cc(c
    (cc4nc3c5ccc(cc5)Cl)F)F)F; n3(C(C(=O)Nc1
    c(cccc1)F)C2CCCCC2)c5cc(c(cc5nc3c4ccc(cc
    4)Cl)F)F; c1ccc(c(c1)NC(=O)C(C2CCCCC2)n3
    c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F)F; Fc1cc2n
    c(n([CH](C3CCCCC3)C(=O)Nc4ccccc4F)c2cc1F
    )c5ccc(Cl)cc5; Fc1cc2nc(n([C@@H](C3CCCCC
    3)C(=O)Nc4ccccc4F)c2cc1F)c5ccc(Cl)cc5    		 (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-fluorophenyl)acetamide
    11825
    9LT
    ZINC000012575950    		 1 C22 H20 F N5 O3 InChI=1S/C22H20FN5O3/c1-3
    -28-17-8-7-14(12-16(17)25
    -21(30)22(28)31)20(29)26-
    18(19-24-9-10-27(19)2)13-
    5-4-6-15(23)11-13/h4-12,1
    8H,3H2,1-2H3,(H,25,30)(H,
    26,29)/t18-/m1/s1;
    ORFTXHBAJDABTM-GOSISDBHSA-N    		 CCN1C(=O)C(=O)Nc2cc(ccc12)C(=O)N[C@H](c3
    cccc(F)c3)c4nccn4C; CCN1c2ccc(cc2NC(=O)C
    1=O)C(=O)N[C@H](c3cccc(c3)F)c4nccn4C; CC
    N1c2ccc(cc2NC(=O)C1=O)C(=O)NC(c3cccc(c3)
    F)c4nccn4C; CCN1C(=O)C(=O)Nc2cc(ccc12)C(
    =O)N[CH](c3cccc(F)c3)c4nccn4C    		 1-ethyl-~{N}-[(~{R})-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-bis(oxidanylidene)-4~{H}-quinoxaline-6-carboxamide
    11826
    9LU
    CHEMBL4640515    		 2 C27 H28 N2 O4 InChI=1S/C27H28N2O4/c1-20
    -18-28-27(22-14-12-21(13-
    15-22)24-10-7-17-33-24)29
    (20)19-23-8-4-5-9-25(23)3
    2-16-6-2-3-11-26(30)31/h4
    -5,7-10,12-15,17-18H,2-3,
    6,11,16,19H2,1H3,(H,30,31
    );
    PZVNGYWXLMIOJJ-UHFFFAOYSA-N    		 Cc1cnc(n1Cc2ccccc2OCCCCCC(O)=O)c3ccc(cc3
    )c4occc4; C(CCCOc4ccccc4Cn3c(cnc3c2ccc(c
    1ccco1)cc2)C)CC(=O)O; Cc1cnc(n1Cc2ccccc2
    OCCCCCC(=O)O)c3ccc(cc3)c4ccco4    		 6-[2-({2-[4-(furan-2-yl)phenyl]-5-methyl-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid
    11827
    9LV    		 1 C26 H22 Br Cl N2 O5 S InChI=1S/C26H22BrClN2O5S/
    c27-19-9-10-22-20(15-19)2
    6(25(33)30(22)16-17-5-7-1
    8(8-6-17)24(31)32)11-13-2
    9(14-12-26)36(34,35)23-4-
    2-1-3-21(23)28/h1-10,15H,
    11-14,16H2,(H,31,32);
    SWIFZZMVSPDAPN-UHFFFAOYSA-N    		 c1ccc(c(c1)S(=O)(=O)N2CCC3(CC2)c4cc(ccc4
    N(C3=O)Cc5ccc(cc5)C(=O)O)Br)Cl; OC(=O)c1
    ccc(CN2C(=O)C3(CCN(CC3)[S](=O)(=O)c4cccc
    c4Cl)c5cc(Br)ccc25)cc1; C41(C(N(c2c1cc(B
    r)cc2)Cc3ccc(cc3)C(O)=O)=O)CCN(CC4)S(c5c
    (cccc5)Cl)(=O)=O    		 4-({5-bromo-1'-[(2-chlorophenyl)sulfonyl]-2-oxospiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid
    11828
    9LW    		 1 C23 H28 N4 O3 InChI=1S/C23H28N4O3/c1-3-
    30-25-18-20-4-6-22(7-5-20
    )29-17-11-19(2)10-14-26-1
    5-16-27(23(26)28)21-8-12-
    24-13-9-21/h4-9,12-13,15-
    16,18-19H,3,10-11,14,17H2
    ,1-2H3/b25-18-;
    JVWDSRHSJUZDAL-BWAHOGKJSA-N    		 CCO\N=C/c1ccc(OCC[C@@H](C)CCN2C=CN(C2=O)
    c3ccncc3)cc1; CCON=Cc1ccc(cc1)OCCC(C)CCN
    2C=CN(C2=O)c3ccncc3; CCON=Cc1ccc(OCC[CH]
    (C)CCN2C=CN(C2=O)c3ccncc3)cc1    		 1-[5-[4-(ethoxyiminomethyl)phenoxy]-3-methyl-pentyl]-3-pyridin-4-yl-imidazol-2-one
    11829
    9LX
    CHEMBL3780099
    ZINC000219244716    		 2 C21 H18 F N3 O2 InChI=1S/C21H18FN3O2/c1-2
    7-16-9-6-14(7-10-16)12-23
    -21-20(17-4-2-3-5-18(17)2
    6)24-19-11-8-15(22)13-25(
    19)21/h2-11,13,23,26H,12H
    2,1H3;
    QBNMSKFVSPKNSV-UHFFFAOYSA-N    		 COc1ccc(cc1)CNc2c(nc3n2cc(cc3)F)c4ccccc4
    O; COc1ccc(CNc2n3cc(F)ccc3nc2c4ccccc4O)c
    c1; c2(nc1n(cc(cc1)F)c2NCc3ccc(OC)cc3)c4
    ccccc4O    		 2-(6-fluoro-3-{[(4-methoxyphenyl)methyl]amino}imidazo[1,2-a]pyridin-2-yl)phenol
    11830
    9LY    		 2 C29 H32 F2 N6 O InChI=1S/C29H32F2N6O/c30-
    22-16-24-25(17-23(22)31)3
    7(28(35-24)20-12-13-26(32
    -18-20)36-15-7-14-33-36)2
    7(19-8-3-1-4-9-19)29(38)3
    4-21-10-5-2-6-11-21/h7,12
    -19,21,27H,1-6,8-11H2,(H,
    34,38)/t27-/m0/s1;
    BAGJAPIDXZLKQM-MHZLTWQESA-N    		 c1cnn(c1)c2ccc(cn2)c3nc4cc(c(cc4n3C(C5CC
    CCC5)C(=O)NC6CCCCC6)F)F; Fc1cc2nc(n([C@@
    H](C3CCCCC3)C(=O)NC4CCCCC4)c2cc1F)c5ccc(
    nc5)n6cccn6; c1cnn(c1)c2ccc(cn2)c3nc4cc(
    c(cc4n3[C@@H](C5CCCCC5)C(=O)NC6CCCCC6)F)
    F; Fc1cc2nc(n([CH](C3CCCCC3)C(=O)NC4CCCC
    C4)c2cc1F)c5ccc(nc5)n6cccn6; c6c3c(n(c(c
    1ccc(nc1)n2nccc2)n3)C(C4CCCCC4)C(=O)NC5C
    CCCC5)cc(c6F)F    		 (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[6-(1H-pyrazol-1-yl)pyridin-3-yl]-1H-benzimidazol-1-yl}acetamide
    11831
    9LZ    		 1 C45 H51 F N8 O18 S2 InChI=1S/C45H51FN8O18S2/c
    46-36-16-14-30(22-48-36)3
    9(58)51-35(24-74(70,71)72
    )42(61)52-34(23-73(67,68)
    69)41(60)49-21-25-8-12-28
    (13-9-25)38(57)50-33(20-2
    6-10-11-27-5-1-2-6-29(27)
    19-26)40(59)47-18-4-3-7-3
    1(43(62)63)53-45(66)54-32
    (44(64)65)15-17-37(55)56/
    h1-2,5-6,8-14,16,19,22,31
    -35H,3-4,7,15,17-18,20-21
    ,23-24H2,(H,47,59)(H,49,6
    0)(H,50,57)(H,51,58)(H,52
    ,61)(H,55,56)(H,62,63)(H,
    64,65)(H2,53,54,66)(H,67,
    68,69)(H,70,71,72)/t31-,3
    2-,33-,34+,35-/m0/s1;
    FRBOTEDIQNCFCM-ISWDJSIVSA-N    		 c1ccc2cc(ccc2c1)CC(C(=O)NCCCCC(C(=O)O)NC
    (=O)NC(CCC(=O)O)C(=O)O)NC(=O)c3ccc(cc3)C
    NC(=O)C(CS(=O)(=O)O)NC(=O)C(CS(=O)(=O)O)
    NC(=O)c4ccc(nc4)F; OC(=O)CC[C@H](NC(=O)N
    [C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)N
    C(=O)c3ccc(CNC(=O)[C@@H](C[S](O)(=O)=O)N
    C(=O)[C@H](C[S](O)(=O)=O)NC(=O)c4ccc(F)n
    c4)cc3)C(O)=O)C(O)=O; OC(=O)CC[CH](NC(=O
    )N[CH](CCCCNC(=O)[CH](Cc1ccc2ccccc2c1)NC
    (=O)c3ccc(CNC(=O)[CH](C[S](O)(=O)=O)NC(=
    O)[CH](C[S](O)(=O)=O)NC(=O)c4ccc(F)nc4)c
    c3)C(O)=O)C(O)=O; c1ccc2cc(ccc2c1)C[C@@H
    ](C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](
    CCC(=O)O)C(=O)O)NC(=O)c3ccc(cc3)CNC(=O)[
    C@@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)
    O)NC(=O)c4ccc(nc4)F    		 (2~{S})-2-[[(2~{S})-6-[[(2~{S})-2-[[4-[[[(2~{S})-2-[[(2~{R})-2-[(6-fluoranylpyridin-3-yl)carbonylamino]-3-sulfo-propanoyl]amino]-3-sulfo-propanoyl]amino]methyl]phenyl]carbonylamino]-3-naphthalen-2-yl-propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid
    11832
    9M0
    CHEMBL4206819    		 1 C22 H13 F N2 O4 S InChI=1S/C22H13FN2O4S/c23
    -12-2-1-3-15-17(12)20(26)
    18-19(22-24-6-7-30-22)25-
    13(21(18)29-15)8-11-4-5-1
    4-16(9-11)28-10-27-14/h1-
    7,9,25H,8,10H2;
    OJEBWOWPCAFLOP-UHFFFAOYSA-N    		 Fc1cccc2Oc3c(Cc4ccc5OCOc5c4)[nH]c(c6sccn
    6)c3C(=O)c12; c56c(C(c1c(c(nc1c2sccn2)Cc
    4cc3OCOc3cc4)O5)=O)c(F)ccc6; c1cc2c(c(c1
    )F)C(=O)c3c(c([nH]c3c4nccs4)Cc5ccc6c(c5)
    OCO6)O2    		 3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one
    11833
    9M1    		 2 C24 H24 F2 N2 O3 InChI=1S/C24H24F2N2O3/c1-
    4-31-23(30)16-12-28(22(29
    )14-9-10-17(25)18(26)11-1
    4)13-24(2,3)20-15-7-5-6-8
    -19(15)27-21(16)20/h5-11,
    16,27H,4,12-13H2,1-3H3/t1
    6-/m0/s1;
    CTKZFOFWQDITSZ-INIZCTEOSA-N    		 CCOC(=O)[C@H]1CN(CC(c2c1[nH]c3c2cccc3)(C
    )C)C(=O)c4ccc(c(c4)F)F; CCOC(=O)[CH]1CN(
    CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4ccc(F)c
    (F)c4; N3(CC(C(OCC)=O)c2c(c1c(cccc1)n2)C
    (C)(C3)C)C(c4ccc(c(F)c4)F)=O; CCOC(=O)[C
    @H]1CN(CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4
    ccc(F)c(F)c4; CCOC(=O)C1CN(CC(c2c1[nH]c3
    c2cccc3)(C)C)C(=O)c4ccc(c(c4)F)F    		 ethyl (5S)-3-(3,4-difluorobenzene-1-carbonyl)-1,1-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
    11834
    9M2    		 7 C24 H28 F N5 O InChI=1S/C24H28FN5O/c1-15
    -19(16(2)30(5)28-15)10-11
    -31-24-13-18(25)7-8-20(24
    )17-6-9-22-21(12-17)23(27
    -26-22)14-29(3)4/h6-9,12-
    13H,10-11,14H2,1-5H3,(H,2
    6,27);
    CGEINWMYWNHNPM-UHFFFAOYSA-N    		 Cc1c(c(n(n1)C)C)CCOc2cc(ccc2c3ccc4c(c3)c
    ([nH]n4)CN(C)C)F; CN(C)Cc1[nH]nc2ccc(cc1
    2)c3ccc(F)cc3OCCc4c(C)nn(C)c4C    		 1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
    11835
    9M3
    CHEMBL4209148    		 6 C32 H35 N7 O3 InChI=1S/C32H35N7O3/c1-20
    -25(6-5-7-26(20)35-28(40)
    21-8-12-23(13-9-21)32(2,3
    )4)27-36-30(33)38-31(37-2
    7)34-24-14-10-22(11-15-24
    )29(41)39-16-18-42-19-17-
    39/h5-15H,16-19H2,1-4H3,(
    H,35,40)(H3,33,34,36,37,3
    8);
    BRQYZNVVGDQNTM-UHFFFAOYSA-N    		 Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3nc(
    N)nc(Nc4ccc(cc4)C(=O)N5CCOCC5)n3; Cc1c(c
    ccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3nc(nc(n3)
    Nc4ccc(cc4)C(=O)N5CCOCC5)N; c1cc(c(C)c(c
    1)NC(=O)c2ccc(C(C)(C)C)cc2)c3nc(nc(n3)Nc
    4ccc(cc4)C(=O)N5CCOCC5)N    		 N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide
    11836
    9M4    		 1 C29 H36 Cl N3 O3 InChI=1S/C29H36ClN3O3/c1-
    20(34)31-25-13-8-14-26(19
    -25)33(29(36)22-15-17-23(
    30)18-16-22)27(21-9-4-2-5
    -10-21)28(35)32-24-11-6-3
    -7-12-24/h8,13-19,21,24,2
    7H,2-7,9-12H2,1H3,(H,31,3
    4)(H,32,35)/t27-/m0/s1;
    GTILSQWOUVGGRG-MHZLTWQESA-N    		 c4c(Cl)ccc(C(=O)N(C(C1CCCCC1)C(=O)NC2CCC
    CC2)c3cccc(c3)NC(=O)C)c4; CC(=O)Nc1cccc(
    c1)N([CH](C2CCCCC2)C(=O)NC3CCCCC3)C(=O)c
    4ccc(Cl)cc4; CC(=O)Nc1cccc(c1)N([C@@H](C
    2CCCCC2)C(=O)NC3CCCCC3)C(=O)c4ccc(cc4)Cl
    ; CC(=O)Nc1cccc(c1)N([C@@H](C2CCCCC2)C(=
    O)NC3CCCCC3)C(=O)c4ccc(Cl)cc4; CC(=O)Nc1
    cccc(c1)N(C(C2CCCCC2)C(=O)NC3CCCCC3)C(=O
    )c4ccc(cc4)Cl    		 N-[3-(acetylamino)phenyl]-4-chloro-N-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzamide
    11837
    9M5    		 2 C27 H33 N5 O2 InChI=1S/C27H33N5O2/c1-27
    (2,3)20-11-13-22(14-12-20
    )32(26(34)23-17-29-18-30-
    23)24(19-8-7-15-28-16-19)
    25(33)31-21-9-5-4-6-10-21
    /h7-8,11-18,21,24H,4-6,9-
    10H2,1-3H3,(H,29,30)(H,31
    ,33)/t24-/m0/s1;
    MUNFBYOTGGMQOS-DEOSSOPVSA-N    		 CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)
    c3cccnc3)C(=O)c4c[nH]cn4; CC(C)(C)c1ccc(
    cc1)N(C(c2cccnc2)C(=O)NC3CCCCC3)C(=O)c4c
    [nH]cn4; CC(C)(C)c1ccc(cc1)N([C@H](C(=O)
    NC2CCCCC2)c3cccnc3)C(=O)c4c[nH]cn4; CC(C
    )(C)c1ccc(cc1)N([C@@H](c2cccnc2)C(=O)NC3
    CCCCC3)C(=O)c4c[nH]cn4    		 ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-1~{H}-imidazole-4-carboxamide
    11838
    9M6    		 1 C27 H29 N O3 S InChI=1S/C27H29NO3S/c29-1
    5-16-32(30,31)22-11-8-19(
    9-12-22)21-10-13-23(20-5-
    1-2-6-20)24(17-21)25-18-2
    6(25)27-7-3-4-14-28-27/h3
    -4,7-14,17,20,25-26,29H,1
    -2,5-6,15-16,18H2/t25-,26
    -/m0/s1;
    SQNBJZZENOHHKX-UIOOFZCWSA-N    		 c1ccnc(c1)C2CC2c3cc(ccc3C4CCCC4)c5ccc(cc
    5)S(=O)(=O)CCO; OCC[S](=O)(=O)c1ccc(cc1)
    c2ccc(C3CCCC3)c(c2)[C@@H]4C[C@@H]4c5cccc
    n5; c1ccnc(c1)[C@H]2C[C@H]2c3cc(ccc3C4CC
    CC4)c5ccc(cc5)S(=O)(=O)CCO; OCC[S](=O)(=
    O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[CH]4C[CH
    ]4c5ccccn5    		 2-[4-[4-cyclopentyl-3-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
    11839
    9M7    		 1 C23 H28 Cl2 N2 O2 InChI=1S/C23H28Cl2N2O2/c1
    -15-21(22(26-29-15)19-13-
    12-16(24)14-20(19)25)23(2
    8)27(17-8-4-2-5-9-17)18-1
    0-6-3-7-11-18/h12-14,17-1
    8H,2-11H2,1H3;
    SFPRPAWSWIQRDL-UHFFFAOYSA-N    		 Cc1onc(c2ccc(Cl)cc2Cl)c1C(=O)N(C3CCCCC3)
    C4CCCCC4; Cc1c(c(no1)c2ccc(cc2Cl)Cl)C(=O
    )N(C3CCCCC3)C4CCCCC4; N(C(c1c(C)onc1c2cc
    c(Cl)cc2Cl)=O)(C3CCCCC3)C4CCCCC4    		 N,N-dicyclohexyl-3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
    11840
    9M8    		 2 C25 H30 F N5 O InChI=1S/C25H30FN5O/c1-16
    -19(17(2)30(5)27-16)12-13
    -32-25-20(8-7-9-22(25)26)
    18-10-11-24-21(14-18)23(1
    5-29(3)4)28-31(24)6/h7-11
    ,14H,12-13,15H2,1-6H3;
    FFXNXGVLQXOGME-UHFFFAOYSA-N    		 Cc1c(c(n(n1)C)C)CCOc2c(cccc2F)c3ccc4c(c3
    )c(nn4C)CN(C)C; CN(C)Cc1nn(C)c2ccc(cc12)
    c3cccc(F)c3OCCc4c(C)nn(C)c4C    		 1-[5-[3-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
    11841
    9M9
    CHEMBL3736587
    ZINC000263620228    		 5 C17 H17 N3 O InChI=1S/C17H17N3O/c18-10
    -12-2-1-3-15(8-12)21-11-1
    3-4-5-14-6-7-17(19)20-16(
    14)9-13/h1-9H,10-11,18H2,
    (H2,19,20);
    ADYDYORVGGQJTJ-UHFFFAOYSA-N    		 c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CN; NCc1c
    ccc(OCc2ccc3ccc(N)nc3c2)c1    		 7-[[3-(aminomethyl)phenoxy]methyl]quinolin-2-amine
    11842
    9MA    		 1 C22 H19 F2 N3 InChI=1S/C22H19F2N3/c1-13
    -7-4-8-14(2)20(13)26-22-2
    1(19-16(23)10-6-11-17(19)
    24)25-18-12-5-9-15(3)27(1
    8)22/h4-12,26H,1-3H3;
    RBMQZHVGMQCJOU-UHFFFAOYSA-N    		 N(c3n1c(cccc1C)nc3c2c(F)cccc2F)c4c(C)ccc
    c4C; Cc1cccc(c1Nc2c(nc3n2c(ccc3)C)c4c(cc
    cc4F)F)C; Cc1cccc2nc(c(Nc3c(C)cccc3C)n12
    )c4c(F)cccc4F    		 2-(2,6-difluorophenyl)-N-(2,6-dimethylphenyl)-5-methylimidazo[1,2-a]pyridin-3-amine
    11843
    9MB
    CHEMBL4171183    		 1 C17 H11 F2 N O3 InChI=1S/C17H11F2NO3/c18-
    12-8-7-10(9-15(12)22)23-1
    6-6-2-4-13(20-16)11-3-1-5
    -14(21)17(11)19/h1-9,21-2
    2H;
    URNXTVXZHNOBRL-UHFFFAOYSA-N    		 c1cc(c(c(c1)O)F)c2cccc(n2)Oc3ccc(c(c3)O)
    F; Oc1cc(Oc2cccc(n2)c3cccc(O)c3F)ccc1F    		 2-fluoranyl-3-[6-(4-fluoranyl-3-oxidanyl-phenoxy)pyridin-2-yl]phenol
    11844
    9MC    		 2 C27 H29 N O3 S InChI=1S/C27H29NO3S/c29-1
    5-16-32(30,31)22-11-8-19(
    9-12-22)21-10-13-23(20-5-
    1-2-6-20)24(17-21)25-18-2
    6(25)27-7-3-4-14-28-27/h3
    -4,7-14,17,20,25-26,29H,1
    -2,5-6,15-16,18H2/t25-,26
    -/m1/s1;
    SQNBJZZENOHHKX-CLJLJLNGSA-N    		 OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(
    c2)[C@H]4C[C@H]4c5ccccn5; c1ccnc(c1)C2CC
    2c3cc(ccc3C4CCCC4)c5ccc(cc5)S(=O)(=O)CCO
    ; OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)
    c(c2)[CH]4C[CH]4c5ccccn5; c1ccnc(c1)[C@@
    H]2C[C@@H]2c3cc(ccc3C4CCCC4)c5ccc(cc5)S(
    =O)(=O)CCO    		 2-[4-[4-cyclopentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
    11845
    9MD    		 2 C26 H28 Cl2 F N3 O2 InChI=1S/C26H28Cl2FN3O2/c
    27-17-11-9-16(10-12-17)25
    -31-21-15-20(29)19(28)14-
    22(21)32(25)24(23-8-4-5-1
    3-34-23)26(33)30-18-6-2-1
    -3-7-18/h9-12,14-15,18,23
    -24H,1-8,13H2,(H,30,33)/t
    23-,24-/m0/s1;
    GSCSJUCYZMUKCP-ZEQRLZLVSA-N    		 Fc1cc2nc(n([C@@H]([C@@H]3CCCCO3)C(=O)NC4
    CCCCC4)c2cc1Cl)c5ccc(Cl)cc5; Fc1cc2nc(n(
    [CH]([CH]3CCCCO3)C(=O)NC4CCCCC4)c2cc1Cl)
    c5ccc(Cl)cc5; c5c2c(n(c(c1ccc(cc1)Cl)n2)
    C(C3CCCCO3)C(=O)NC4CCCCC4)cc(Cl)c5F; c1c
    c(ccc1c2nc3cc(c(cc3n2[C@@H]([C@@H]4CCCCO
    4)C(=O)NC5CCCCC5)Cl)F)Cl; c1cc(ccc1c2nc3
    cc(c(cc3n2C(C4CCCCO4)C(=O)NC5CCCCC5)Cl)F
    )Cl    		 (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-benzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide
    11846
    9ME
    CHEMBL4171902    		 1 C16 H10 F N O2 InChI=1S/C16H10FNO2/c17-1
    2-7-5-11(9-15(12)19)16(20
    )14-8-6-10-3-1-2-4-13(10)
    18-14/h1-9,19H;
    JNWWABLECBACFV-UHFFFAOYSA-N    		 c1ccc2c(c1)ccc(n2)C(=O)c3ccc(c(c3)O)F; O
    c1cc(ccc1F)C(=O)c2ccc3ccccc3n2    		 (4-fluoranyl-3-oxidanyl-phenyl)-quinolin-2-yl-methanone
    11847
    9MF
    CHEMBL5180351    		 28 C20 H21 F N2 O2 InChI=1S/C20H21FN2O2/c1-5
    -10-23(13-16-6-8-17(21)9-
    7-16)18-11-14(2)19(15(3)1
    2-18)22-20(24)25-4/h1,6-9
    ,11-12H,10,13H2,2-4H3,(H,
    22,24);
    HXUBJZRAVCPBRH-UHFFFAOYSA-N    		 Cc1cc(cc(c1NC(=O)OC)C)N(CC#C)Cc2ccc(cc2)
    F; COC(=O)Nc1c(C)cc(cc1C)N(CC#C)Cc2ccc(F
    )cc2    		 methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]-2,6-dimethyl-phenyl]carbamate;
    HN37
    11848
    9MG
    CHEMBL1230674
    DB02489
    ZINC000000039178    		 19 C6 H7 N5 O InChI=1S/C6H7N5O/c1-11-2-
    8-3-4(11)9-6(7)10-5(3)12/
    h2H,1H3,(H3,7,9,10,12);
    UUWJNBOCAPUTBK-UHFFFAOYSA-N    		 Cn1cnc2c1nc(nc2O)N; Cn1cnc2c(O)nc(N)nc12
    ; n2c1c(ncn1C)c(nc2N)O    		 9-METHYLGUANINE
    11849
    9MH    		 1 C18 H14 F N3 O3 InChI=1S/C18H14FN3O3/c19-
    13-5-2-11(7-16(13)23)18(2
    5)14-6-3-10-1-4-12(8-15(1
    0)22-14)21-17(24)9-20/h1-
    8,23H,9,20H2,(H,21,24);
    HEOXKDDZAJDQPA-UHFFFAOYSA-N    		 NCC(=O)Nc1ccc2ccc(nc2c1)C(=O)c3ccc(F)c(O
    )c3; c1cc(cc2c1ccc(n2)C(=O)c3ccc(c(c3)O)
    F)NC(=O)CN    		 2-azanyl-~{N}-[2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinolin-7-yl]ethanamide
    11850
    9MI
    CHEMBL2251642
    ZINC000000967593    		 2 C10 H16 InChI=1S/C10H16/c1-8(2)10
    -6-4-9(3)5-7-10/h4,6,8H,5
    ,7H2,1-3H3;
    YHQGMYUVUMAZJR-UHFFFAOYSA-N    		 CC(C)C1=CC=C(C)CC1; CC1=CC=C(CC1)C(C)C 1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene
    11851
    9MJ
    ZINC000263620780    		 1 C7 H7 N5 O2 InChI=1S/C7H7N5O2/c8-6-10
    -5(4-2-1-3-14-4)11-12(6)7
    (9)13/h1-3H,(H2,9,13)(H2,
    8,10,11);
    NBDYCQJTOKDLCM-UHFFFAOYSA-N    		 c1cc(oc1)c2nc(n(n2)C(=O)N)N; NC(=O)n1nc(
    nc1N)c2occc2; O=C(n1nc(nc1N)c2occc2)N    		 5-amino-3-(furan-2-yl)-1H-1,2,4-triazole-1-carboxamide
    11852
    9MK
    CHEMBL4176263    		 1 C17 H12 F N O2 InChI=1S/C17H12FNO2/c1-10
    -2-6-14-11(8-10)4-7-15(19
    -14)17(21)12-3-5-13(18)16
    (20)9-12/h2-9,20H,1H3;
    DIBIPWTWYDLKIZ-UHFFFAOYSA-N    		 Cc1ccc2nc(ccc2c1)C(=O)c3ccc(F)c(O)c3; Cc
    1ccc2c(c1)ccc(n2)C(=O)c3ccc(c(c3)O)F    		 (4-fluoranyl-3-oxidanyl-phenyl)-(6-methylquinolin-2-yl)methanone
    11853
    9ML    		 2 C27 H31 N O3 S InChI=1S/C27H31NO3S/c1-2-
    3-4-7-21-9-10-22(20-11-13
    -23(14-12-20)32(30,31)17-
    16-29)18-24(21)25-19-26(2
    5)27-8-5-6-15-28-27/h5-6,
    8-15,18,25-26,29H,2-4,7,1
    6-17,19H2,1H3/t25-,26-/m1
    /s1;
    RINDEJMEOMKHPC-CLJLJLNGSA-N    		 CCCCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4cc
    c(cc4)[S](=O)(=O)CCO; CCCCCc1ccc(cc1C2CC
    2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO; CCCCCc
    1ccc(cc1[CH]2C[CH]2c3ccccn3)c4ccc(cc4)[S
    ](=O)(=O)CCO; CCCCCc1ccc(cc1[C@H]2C[C@H]
    2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO    		 2-[4-[4-pentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
    11854
    9MM    		 2 C28 H24 Cl F3 N2 O3 InChI=1S/C28H24ClF3N2O3/c
    29-19-9-6-17(7-10-19)27-3
    3-23-13-20(30)21(31)14-24
    (23)34(27)25(16-4-2-1-3-5
    -16)15-37-26-11-8-18(28(3
    5)36)12-22(26)32/h6-14,16
    ,25H,1-5,15H2,(H,35,36)/t
    25-/m1/s1;
    CPOSGAZIIDJVMJ-RUZDIDTESA-N    		 n3(C(C1CCCCC1)COc2c(F)cc(C(O)=O)cc2)c5cc
    (F)c(cc5nc3c4ccc(cc4)Cl)F; OC(=O)c1ccc(O
    C[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(
    Cl)cc5)c(F)c1; c1cc(ccc1c2nc3cc(c(cc3n2C
    (COc4ccc(cc4F)C(=O)O)C5CCCCC5)F)F)Cl; OC
    (=O)c1ccc(OC[C@H](C2CCCCC2)n3c4cc(F)c(F)
    cc4nc3c5ccc(Cl)cc5)c(F)c1; c1cc(ccc1c2nc
    3cc(c(cc3n2[C@H](COc4ccc(cc4F)C(=O)O)C5C
    CCCC5)F)F)Cl    		 4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}-3-fluorobenzoic acid
    11855
    9MN    		 0 C12 H23 Br N2 O3 InChI=1S/C12H23BrN2O3/c13
    -8-4-1-2-7-11(16)15-9-5-3
    -6-10(14)12(17)18/h10H,1-
    9,14H2,(H,15,16)(H,17,18)
    /t10-/m0/s1;
    KKHAIVMNFGJZBU-JTQLQIEISA-N    		 C(CCC(=O)NCCCC[C@@H](C(=O)O)N)CCBr; C(CC
    C(=O)NCCCCC(C(=O)O)N)CCBr; N[C@@H](CCCCN
    C(=O)CCCCCBr)C(O)=O; N[CH](CCCCNC(=O)CCC
    CCBr)C(O)=O    		 (2~{S})-2-azanyl-6-(6-bromanylhexanoylamino)hexanoic acid
    11856
    9MP    		 2 C29 H35 F2 N3 O2 InChI=1S/C29H35F2N3O2/c1-
    36-27(20-13-7-3-8-14-20)2
    8-33-24-17-22(30)23(31)18
    -25(24)34(28)26(19-11-5-2
    -6-12-19)29(35)32-21-15-9
    -4-10-16-21/h3,7-8,13-14,
    17-19,21,26-27H,2,4-6,9-1
    2,15-16H2,1H3,(H,32,35)/t
    26-,27+/m0/s1;
    URGAGGFDWSHABX-RRPNLBNLSA-N    		 c43n(C(C(=O)NC1CCCCC1)C2CCCCC2)c(nc3cc(c
    (c4)F)F)C(OC)c5ccccc5; COC(c1ccccc1)c2nc
    3cc(c(cc3n2C(C4CCCCC4)C(=O)NC5CCCCC5)F)F
    ; CO[C@H](c1ccccc1)c2nc3cc(F)c(F)cc3n2[C
    @@H](C4CCCCC4)C(=O)NC5CCCCC5; CO[CH](c1c
    cccc1)c2nc3cc(F)c(F)cc3n2[CH](C4CCCCC4)C
    (=O)NC5CCCCC5; CO[C@H](c1ccccc1)c2nc3cc(
    c(cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5)F)
    F    		 (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}acetamide
    11857
    9MQ
    CHEMBL341260
    ZINC000027305405    		 1 C30 H36 N6 O6 S InChI=1S/C30H36N6O6S/c31-
    30(32)35-14-6-9-22(19-35)
    17-33-27(37)16-26(29(40)3
    6(20-28(38)39)18-21-7-2-1
    -3-8-21)34-43(41,42)25-13
    -12-23-10-4-5-11-24(23)15
    -25/h1-5,7-8,10-13,15,22,
    26,34H,6,9,14,16-20H2,(H3
    ,31,32)(H,33,37)(H,38,39)
    /t22-,26-/m0/s1;
    ZWJYDBRLGHLMKT-NVQXNPDNSA-N    		 O=C(O)CN(C(=O)C(NS(=O)(=O)c2cc1ccccc1cc2
    )CC(=O)NCC3CCCN(C(=[N@H])N)C3)Cc4ccccc4;
    NC(=N)N1CCC[CH](CNC(=O)C[CH](N[S](=O)(=
    O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)Cc4ccccc
    4)C1; [H]/N=C(\N)/N1CCC[C@H](C1)CNC(=O)C
    [C@@H](C(=O)N(Cc2ccccc2)CC(=O)O)NS(=O)(=
    O)c3ccc4ccccc4c3; c1ccc(cc1)CN(CC(=O)O)C
    (=O)C(CC(=O)NCC2CCCN(C2)C(=N)N)NS(=O)(=O
    )c3ccc4ccccc4c3; NC(=N)N1CCC[C@@H](CNC(=
    O)C[C@H](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O
    )N(CC(O)=O)Cc4ccccc4)C1    		 {Benzyl-[(S)-3-[((S)-1-carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-amino}-acetic acid
    11858
    9MR
    ZINC000016052335    		 7 C12 H23 N O8 InChI=1S/C12H23NO8/c14-3-
    5-1-13-2-6(16)11(5)21-12-
    10(19)9(18)8(17)7(4-15)20
    -12/h5-19H,1-4H2/t5-,6-,7
    -,8-,9+,10-,11-,12+/m1/s1;
    LEOSSOWHBSKZSO-WUYFHPBOSA-N    		 C1[C@@H]([C@H]([C@@H](CN1)O)O[C@H]2[C@@H
    ]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO; OC[
    CH]1CNC[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O
    )[CH](O)[CH]2O; O(C1C(O)CNCC1CO)C2OC(C(O
    )C(O)C2O)CO; C1C(C(C(CN1)O)OC2C(C(C(C(O2
    )CO)O)O)O)CO; OC[C@H]1CNC[C@@H](O)[C@@H]
    1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H
    ]2O    		 (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucopyranoside;
    CELLOBIOSE-LIKE ISOFAGOMINE;
    (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucoside;
    (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl D-glucoside;
    (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl glucoside
    11859
    9MS    		 2 C29 H35 Cl F N3 O2 InChI=1S/C29H35ClFN3O2/c1
    -19-16-21(30)12-15-26(19)
    36-18-27-33-24-14-13-22(3
    1)17-25(24)34(27)28(20-8-
    4-2-5-9-20)29(35)32-23-10
    -6-3-7-11-23/h12-17,20,23
    ,28H,2-11,18H2,1H3,(H,32,
    35)/t28-/m0/s1;
    MAXDJYGVHNACQO-NDEPHWFRSA-N    		 c43n(C(C(=O)NC1CCCCC1)C2CCCCC2)c(nc3ccc(
    c4)F)COc5ccc(cc5C)Cl; Cc1cc(ccc1OCc2nc3c
    cc(cc3n2C(C4CCCCC4)C(=O)NC5CCCCC5)F)Cl;
    Cc1cc(Cl)ccc1OCc2nc3ccc(F)cc3n2[CH](C4CC
    CCC4)C(=O)NC5CCCCC5; Cc1cc(Cl)ccc1OCc2nc
    3ccc(F)cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCC
    C5; Cc1cc(ccc1OCc2nc3ccc(cc3n2[C@@H](C4C
    CCCC4)C(=O)NC5CCCCC5)F)Cl    		 (2S)-2-{2-[(4-chloro-2-methylphenoxy)methyl]-6-fluoro-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide
    11860
    9MT
    CHEMBL2079453
    ZINC000002327661    		 3 C18 H22 N2 O S InChI=1S/C18H22N2OS/c1-4-
    5-7-15-13(2)20-17-9-8-14(
    21-3)12-16(17)18(15)22-11
    -6-10-19/h8-9,12H,4-7,11H
    2,1-3H3;
    UJFIVLIFWNFOIZ-UHFFFAOYSA-N    		 CCCCc1c(C)nc2ccc(OC)cc2c1SCCC#N; CCCCc1c
    (nc2ccc(cc2c1SCCC#N)OC)C; N#CCCSc1c2cc(O
    C)ccc2nc(c1CCCC)C    		 3-(3-BUTYL-6-METHOXY-2-METHYL-QUINOLIN-4-YL)SULFANYLPROPANENITRILE
    11861
    9MU
    CHEMBL1193426
    ZINC000013739743    		 1 C26 H31 N5 O3 S InChI=1S/C26H31N5O3S/c27-
    26(28)31-14-6-9-20(18-31)
    17-29-25(32)24(15-19-7-2-
    1-3-8-19)30-35(33,34)23-1
    3-12-21-10-4-5-11-22(21)1
    6-23/h1-5,7-8,10-13,16,20
    ,24,30H,6,9,14-15,17-18H2
    ,(H3,27,28)(H,29,32)/t20-
    ,24+/m0/s1;
    WWJJOLLOSVQTGQ-GBXCKJPGSA-N    		 NC(=N)N1CCC[CH](CNC(=O)[CH](Cc2ccccc2)N[
    S](=O)(=O)c3ccc4ccccc4c3)C1; O=S(=O)(c2c
    c1ccccc1cc2)NC(C(=O)NCC3CCCN(C(=[N@H])N)
    C3)Cc4ccccc4; c1ccc(cc1)CC(C(=O)NCC2CCCN
    (C2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3; [H]
    /N=C(\N)/N1CCC[C@H](C1)CNC(=O)[C@@H](Cc2
    ccccc2)NS(=O)(=O)c3ccc4ccccc4c3; NC(=N)N
    1CCC[C@@H](CNC(=O)[C@@H](Cc2ccccc2)N[S](
    =O)(=O)c3ccc4ccccc4c3)C1    		 (R)-N-((S)-1-CARBAMIMIDOYL-PIPERIDIN-3-YLMETHYL)-2-(NAPHTHALENE-2-SULFONYLAMINO)-3-PHENYL-PROPIONAMIDE
    11862
    9MV    		 1 C24 H21 Br N2 O5 S2 InChI=1S/C24H21BrN2O5S2/c
    25-18-7-8-20-19(14-18)24(
    9-11-26(12-10-24)34(31,32
    )21-2-1-13-33-21)23(30)27
    (20)15-16-3-5-17(6-4-16)2
    2(28)29/h1-8,13-14H,9-12,
    15H2,(H,28,29);
    GNPZBVGDUWGWDJ-UHFFFAOYSA-N    		 C13(CCN(CC1)S(c2cccs2)(=O)=O)C(N(c4c3cc(
    Br)cc4)Cc5ccc(cc5)C(=O)O)=O; OC(=O)c1ccc
    (CN2C(=O)C3(CCN(CC3)[S](=O)(=O)c4sccc4)c
    5cc(Br)ccc25)cc1; c1cc(sc1)S(=O)(=O)N2CC
    C3(CC2)c4cc(ccc4N(C3=O)Cc5ccc(cc5)C(=O)O
    )Br    		 4-({5-bromo-2-oxo-1'-[(thiophen-2-yl)sulfonyl]spiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid
    11863
    9MW
    ZINC000263620256    		 4 C43 H58 N6 O6 InChI=1S/C43H58N6O6/c1-9-
    12-31-13-15-32(16-14-31)2
    8-43(54,40(52)46-36(30(3)
    4)38(50)45-24-10-2)23-11-
    27-49(48-39(51)37(42(5,6)
    7)47-41(53)55-8)29-33-17-
    19-34(20-18-33)35-21-25-4
    4-26-22-35/h9-10,13-22,25
    -26,30,36-37,54H,1-2,11-1
    2,23-24,27-29H2,3-8H3,(H,
    45,50)(H,46,52)(H,47,53)(
    H,48,51)/t36-,37+,43+/m0/
    s1;
    AZJLJLJSOQLYEA-COCJHVOVSA-N    		 CC(C)[C@@H](C(=O)NCC=C)NC(=O)[C@@](CCCN(
    Cc1ccc(cc1)c2ccncc2)NC(=O)[C@H](C(C)(C)C
    )NC(=O)OC)(Cc3ccc(cc3)CC=C)O; CC(C)C(C(=
    O)NCC=C)NC(=O)C(CCCN(Cc1ccc(cc1)c2ccncc2
    )NC(=O)C(C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)C
    C=C)O; COC(=O)N[CH](C(=O)NN(CCC[C](O)(Cc
    1ccc(CC=C)cc1)C(=O)N[CH](C(C)C)C(=O)NCC=
    C)Cc2ccc(cc2)c3ccncc3)C(C)(C)C; COC(=O)N
    [C@H](C(=O)NN(CCC[C@@](O)(Cc1ccc(CC=C)cc
    1)C(=O)N[C@@H](C(C)C)C(=O)NCC=C)Cc2ccc(c
    c2)c3ccncc3)C(C)(C)C; O=C(NC/C=C)C(NC(=O
    )C(O)(Cc1ccc(cc1)C/C=C)CCCN(NC(=O)C(NC(=
    O)OC)C(C)(C)C)Cc3ccc(c2ccncc2)cc3)C(C)C
    11864
    9MX
    CHEMBL126238
    ZINC000027307653    		 1 C28 H38 N6 O6 S InChI=1S/C28H38N6O6S/c1-1
    8-10-12-34(24(13-18)27(37
    )38)26(36)23(15-25(35)31-
    16-19-5-4-11-33(17-19)28(
    29)30)32-41(39,40)22-9-8-
    20-6-2-3-7-21(20)14-22/h2
    -3,6-9,14,18-19,23-24,32H
    ,4-5,10-13,15-17H2,1H3,(H
    3,29,30)(H,31,35)(H,37,38
    )/t18-,19+,23+,24-/m1/s1;
    BPPNPBQJRWCUDE-RJADORODSA-N    		 CC1CCN(C(C1)C(=O)O)C(=O)C(CC(=O)NCC2CCCN
    (C2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3; C[C
    @@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CC(=
    O)NC[C@@H]2CCCN(C2)C(N)=N)N[S](=O)(=O)c3
    ccc4ccccc4c3; [H]/N=C(/N)\N1CCC[C@H](C1)
    CNC(=O)C[C@@H](C(=O)N2CC[C@H](C[C@@H]2C(
    =O)O)C)NS(=O)(=O)c3ccc4ccccc4c3; O=C(N1C
    (C(=O)O)CC(C)CC1)C(NS(=O)(=O)c3cc2ccccc2
    cc3)CC(=O)NCC4CCCN(C(=[N@H])N)C4; C[CH]1
    CCN([CH](C1)C(O)=O)C(=O)[CH](CC(=O)NC[CH
    ]2CCCN(C2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc
    4c3    		 (R)-1-[(S)-3-[((S)-1-Carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-4-methyl-piperidine-2-carboxylic acid
    11865
    9MY    		 2 C29 H35 F2 N3 O3 InChI=1S/C29H35F2N3O3/c1-
    37-27(19-10-6-3-7-11-19)2
    8-33-24-16-22(30)23(31)17
    -25(24)34(28)26(18-8-4-2-
    5-9-18)29(36)32-20-12-14-
    21(35)15-13-20/h3,6-7,10-
    11,16-18,20-21,26-27,35H,
    2,4-5,8-9,12-15H2,1H3,(H,
    32,36)/t20-,21-,26-,27+/m
    0/s1;
    JJRPVOCGGUAZIT-LKSLQULUSA-N    		 COC(c1ccccc1)c2nc3cc(c(cc3n2C(C4CCCCC4)C
    (=O)NC5CCC(CC5)O)F)F; CO[C@H](c1ccccc1)c
    2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)NC5CC
    C(CC5)O)F)F; CO[C@H](c1ccccc1)c2nc3cc(F)
    c(F)cc3n2[C@@H](C4CCCCC4)C(=O)N[C@@H]5CC
    [C@@H](O)CC5; n3(C(C(=O)NC1CCC(CC1)O)C2C
    CCCC2)c5cc(c(cc5nc3C(c4ccccc4)OC)F)F; CO
    [CH](c1ccccc1)c2nc3cc(F)c(F)cc3n2[CH](C4
    CCCCC4)C(=O)N[CH]5CC[CH](O)CC5    		 (2S)-2-cyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}-N-(trans-4-hydroxycyclohexyl)acetamide
    11866
    9MZ    		 1 C19 H15 F3 N4 O3 S InChI=1S/C19H15F3N4O3S/c2
    0-19(21,22)12-5-3-6-13(8-
    12)24-16(28)9-15-17(29)25
    -18(30-15)26-23-10-11-4-1
    -2-7-14(11)27/h1-8,10,15,
    27H,9H2,(H,24,28)(H,25,26
    ,29)/b23-10+/t15-/m0/s1;
    OBVIGUGYWMTZGZ-MQEPLNOPSA-N    		 c1ccc(c(c1)/C=N/NC2=NC(=O)[C@@H](S2)CC(=
    O)Nc3cccc(c3)C(F)(F)F)O; Oc1ccccc1C=NNC2
    =NC(=O)[CH](CC(=O)Nc3cccc(c3)C(F)(F)F)S2
    ; c1ccc(c(c1)C=NNC2=NC(=O)C(S2)CC(=O)Nc3
    cccc(c3)C(F)(F)F)O; Oc1ccccc1/C=N/NC2=NC
    (=O)[C@H](CC(=O)Nc3cccc(c3)C(F)(F)F)S2;
    O=C1N=C(SC1CC(=O)Nc2cc(ccc2)C(F)(F)F)N/N
    =C/c3ccccc3O    		 2-{(5S)-2-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide
    11867
    9N0    		 1 C26 H29 N O3 S InChI=1S/C26H29NO3S/c1-26
    (2,3)21-15-19(18-7-9-22(1
    0-8-18)31(29,30)13-12-28)
    14-20(16-21)23-17-24(23)2
    5-6-4-5-11-27-25/h4-11,14
    -16,23-24,28H,12-13,17H2,
    1-3H3/t23-,24-/m0/s1;
    KGSAEQLILKLRSG-ZEQRLZLVSA-N    		 CC(C)(C)c1cc(cc(c1)[C@@H]2C[C@@H]2c3cccc
    n3)c4ccc(cc4)S(=O)(=O)CCO; CC(C)(C)c1cc(
    cc(c1)c2ccc(cc2)[S](=O)(=O)CCO)[C@@H]3C[
    C@@H]3c4ccccn4; CC(C)(C)c1cc(cc(c1)C2CC2
    c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO; CC(C)(C
    )c1cc(cc(c1)c2ccc(cc2)[S](=O)(=O)CCO)[CH
    ]3C[CH]3c4ccccn4    		 2-[4-[3-~{tert}-butyl-5-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
    11868
    9N1    		 2 C29 H37 N3 O3 InChI=1S/C29H37N3O3/c1-34
    -22-17-18-23(26(19-22)35-
    2)28-31-24-15-9-10-16-25(
    24)32(28)27(20-11-5-3-6-1
    2-20)29(33)30-21-13-7-4-8
    -14-21/h9-10,15-21,27H,3-
    8,11-14H2,1-2H3,(H,30,33)
    /t27-/m0/s1;
    VLEYYMSDWNFSEN-MHZLTWQESA-N    		 COc1ccc(c(c1)OC)c2nc3ccccc3n2[C@@H](C4CC
    CCC4)C(=O)NC5CCCCC5; n3c5c(n(C(C(=O)NC1C
    CCCC1)C2CCCCC2)c3c4ccc(OC)cc4OC)cccc5; C
    Oc1ccc(c(OC)c1)c2nc3ccccc3n2[C@@H](C4CCC
    CC4)C(=O)NC5CCCCC5; COc1ccc(c(c1)OC)c2nc
    3ccccc3n2C(C4CCCCC4)C(=O)NC5CCCCC5; COc1
    ccc(c(OC)c1)c2nc3ccccc3n2[CH](C4CCCCC4)C
    (=O)NC5CCCCC5    		 (2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]acetamide
    11869
    9N2
    CHEMBL4168004    		 1 C17 H9 F N2 O2 InChI=1S/C17H9FN2O2/c18-1
    3-5-3-12(8-16(13)21)17(22
    )14-6-4-11-2-1-10(9-19)7-
    15(11)20-14/h1-8,21H;
    LDOZUOMHDNDABQ-UHFFFAOYSA-N    		 Oc1cc(ccc1F)C(=O)c2ccc3ccc(cc3n2)C#N; c1
    cc(cc2c1ccc(n2)C(=O)c3ccc(c(c3)O)F)C#N    		 2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinoline-7-carbonitrile
    11870
    9N3    		 1 C25 H29 N O3 S InChI=1S/C25H29NO3S/c1-25
    (2,3)22-17-19(7-10-23-6-4
    -5-13-26-23)16-21(18-22)2
    0-8-11-24(12-9-20)30(28,2
    9)15-14-27/h4-6,8-9,11-13
    ,16-18,27H,7,10,14-15H2,1
    -3H3;
    MDYWYEIFJBZYTD-UHFFFAOYSA-N    		 CC(C)(C)c1cc(CCc2ccccn2)cc(c1)c3ccc(cc3)
    [S](=O)(=O)CCO; CC(C)(C)c1cc(cc(c1)c2ccc
    (cc2)S(=O)(=O)CCO)CCc3ccccn3    		 2-[4-[3-~{tert}-butyl-5-(2-pyridin-2-ylethyl)phenyl]phenyl]sulfonylethanol
    11871
    9N4    		 2 C31 H35 N3 O3 InChI=1S/C31H35N3O3/c1-20
    -11-10-12-21(2)28(20)33-3
    1(35)29(22-13-6-5-7-14-22
    )34-26-16-9-8-15-25(26)32
    -30(34)24-18-17-23(36-3)1
    9-27(24)37-4/h8-12,15-19,
    22,29H,5-7,13-14H2,1-4H3,
    (H,33,35)/t29-/m0/s1;
    AZPPBUOGTWKZCA-LJAQVGFWSA-N    		 COc1ccc(c(OC)c1)c2nc3ccccc3n2[CH](C4CCCC
    C4)C(=O)Nc5c(C)cccc5C; n3c5c(n(C(C(=O)Nc
    1c(C)cccc1C)C2CCCCC2)c3c4ccc(cc4OC)OC)cc
    cc5; Cc1cccc(c1NC(=O)[C@H](C2CCCCC2)n3c4
    ccccc4nc3c5ccc(cc5OC)OC)C; Cc1cccc(c1NC(
    =O)C(C2CCCCC2)n3c4ccccc4nc3c5ccc(cc5OC)O
    C)C; COc1ccc(c(OC)c1)c2nc3ccccc3n2[C@@H]
    (C4CCCCC4)C(=O)Nc5c(C)cccc5C    		 (2S)-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
    11872
    9N5    		 2 C19 H21 N3 O4 InChI=1S/C19H21N3O4/c1-6-
    13-9-14-10-15(7-8-16(14)2
    0-11-13)26-18(24-4)17(23)
    22-19(2,3)12-21-25-5/h1,7
    -12,18H,2-5H3,(H,22,23)/b
    21-12+/t18-/m1/s1;
    PCSOIAVOYXKQKF-AGKWGAAGSA-N    		 CC(C)(/C=N/OC)NC(=O)[C@H](OC)Oc1ccc2c(c1
    )cc(cn2)C#C; CO/N=C/C(C)(C)NC(=O)[C@H](O
    C)Oc1ccc2ncc(cc2c1)C#C; CC(C)(C=NOC)NC(=
    O)C(OC)Oc1ccc2c(c1)cc(cn2)C#C; CON=CC(C)
    (C)NC(=O)[CH](OC)Oc1ccc2ncc(cc2c1)C#C    		 (2~{R})-2-(3-ethynylquinolin-6-yl)oxy-2-methoxy-~{N}-[(1~{E})-1-methoxyimino-2-methyl-propan-2-yl]ethanamide
    11873
    9N7    		 2 C31 H26 F2 N4 O3 S InChI=1S/C31H26F2N4O3S/c3
    2-23-16-25-26(17-24(23)33
    )37(28(36-25)19-6-8-20(9-
    7-19)30-34-14-15-41-30)27
    (18-4-2-1-3-5-18)29(38)35
    -22-12-10-21(11-13-22)31(
    39)40/h6-18,27H,1-5H2,(H,
    35,38)(H,39,40)/t27-/m0/s
    1;
    DUGIQUVAQZHWSE-MHZLTWQESA-N    		 OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n3c4cc(
    F)c(F)cc4nc3c5ccc(cc5)c6sccn6)cc1; n1(c4
    cc(F)c(cc4nc1c2ccc(cc2)c3nccs3)F)C(C(=O)
    Nc5ccc(cc5)C(O)=O)C6CCCCC6; c1cc(ccc1c2n
    c3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)Nc5ccc(
    cc5)C(=O)O)F)F)c6nccs6; c1cc(ccc1c2nc3cc
    (c(cc3n2C(C4CCCCC4)C(=O)Nc5ccc(cc5)C(=O)
    O)F)F)c6nccs6; OC(=O)c1ccc(NC(=O)[CH](C2
    CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(cc5)c6sc
    cn6)cc1    		 4-{[(2S)-2-cyclohexyl-2-{5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]-1H-benzimidazol-1-yl}acetyl]amino}benzoic acid
    11874
    9N8
    CHEMBL4436895    		 1 C17 H11 Br F N3 O2 InChI=1S/C17H11BrFN3O2/c1
    8-12-4-1-5-13(19)15(12)16
    (23)10-7-14(21-8-10)17(24
    )22-11-3-2-6-20-9-11/h1-9
    ,21H,(H,22,24);
    ATKCERYALDNMPL-UHFFFAOYSA-N    		 Fc1cccc(Br)c1C(=O)c2c[nH]c(c2)C(=O)Nc3cc
    cnc3; c1cc(c(c(c1)Br)C(=O)c2cc([nH]c2)C(
    =O)Nc3cccnc3)F    		 4-(2-bromanyl-6-fluoranyl-phenyl)carbonyl-~{N}-pyridin-3-yl-1~{H}-pyrrole-2-carboxamide
    11875
    9N9    		 1 C27 H36 O3 InChI=1S/C27H36O3/c1-5-6-
    7-10-24(28)18(2)22-13-14-
    23-21(9-8-15-27(22,23)4)1
    2-11-20-16-25(29)19(3)26(
    30)17-20/h5-6,11-12,18,22
    -23,25-26,29-30H,3,8-9,13
    -17H2,1-2,4H3/b6-5+,21-12
    +/t18-,22+,23-,25+,26+,27
    +/m0/s1;
    LQJPGHNFADIMOG-QHQWRQFTSA-N    		 CC=CC#CC(=O)C(C)C1CCC2C1(CCCC2=CC=C3CC(C
    (=C)C(C3)O)O)C; C/C=C/C#CC(=O)[C@@H](C)[
    C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H
    ](C(=C)[C@@H](C3)O)O)C; C2(\C1CCC(C(C(=O
    )C#C[C@H]=CC)C)C1(CCC2)C)=C/C=C3\CC(/C(C
    (C3)O)=C)O; C\C=C\C#CC(=O)[C@@H](C)[C@H]
    1CC[C@H]2\C(CCC[C@]12C)=C\C=C3/C[C@@H](O
    )C(=C)[C@H](O)C3; CC=CC#CC(=O)[CH](C)[CH
    ]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)
    [CH](O)C3    		 (E,2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-6-en-4-yn-3-one
    11876
    9NA    		 2 C28 H34 F2 N4 O4 InChI=1S/C28H34F2N4O4/c1-
    37-24-13-12-19(28(33-24)3
    8-2)26-32-22-14-20(29)21(
    30)15-23(22)34(26)25(16-6
    -4-3-5-7-16)27(36)31-17-8
    -10-18(35)11-9-17/h12-18,
    25,35H,3-11H2,1-2H3,(H,31
    ,36)/t17-,18-,25-/m0/s1;
    JBIUFHDYJMTSIW-RPPIVITFSA-N    		 COc1ccc(c(n1)OC)c2nc3cc(c(cc3n2[C@@H](C4
    CCCCC4)C(=O)NC5CCC(CC5)O)F)F; COc1ccc(c(
    OC)n1)c2nc3cc(F)c(F)cc3n2[C@@H](C4CCCCC4
    )C(=O)N[C@H]5CC[C@H](O)CC5; n3c5c(n(C(C(
    =O)NC1CCC(CC1)O)C2CCCCC2)c3c4ccc(nc4OC)O
    C)cc(c(c5)F)F; COc1ccc(c(OC)n1)c2nc3cc(F
    )c(F)cc3n2[CH](C4CCCCC4)C(=O)N[CH]5CC[CH
    ](O)CC5; COc1ccc(c(n1)OC)c2nc3cc(c(cc3n2
    C(C4CCCCC4)C(=O)NC5CCC(CC5)O)F)F    		 (2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(trans-4-hydroxycyclohexyl)acetamide
    11877
    9NB
    CHEMBL4640494    		 1 C10 H11 N O2 S InChI=1S/C10H11NO2S/c1-7(
    12)8-2-4-9(5-3-8)11-10(13
    )6-14/h2-5,14H,6H2,1H3,(H
    ,11,13);
    WBJOQROPHCHERE-UHFFFAOYSA-N    		 CC(=O)c1ccc(cc1)NC(=O)CS; CC(=O)c1ccc(NC
    (=O)CS)cc1    		 ~{N}-(4-ethanoylphenyl)-2-sulfanyl-ethanamide
    11878
    9ND    		 2 C27 H24 Cl F2 N3 O InChI=1S/C27H24ClF2N3O/c2
    8-19-13-11-18(12-14-19)26
    -32-23-15-21(29)22(30)16-
    24(23)33(26)25(17-7-3-1-4
    -8-17)27(34)31-20-9-5-2-6
    -10-20/h2,5-6,9-17,25H,1,
    3-4,7-8H2,(H,31,34)/t25-/
    m0/s1;
    ARWUUCFDBAFWCD-VWLOTQADSA-N    		 c1ccc(cc1)NC(=O)[C@H](C2CCCCC2)n3c4cc(c(
    cc4nc3c5ccc(cc5)Cl)F)F; Fc1cc2nc(n([CH](
    C3CCCCC3)C(=O)Nc4ccccc4)c2cc1F)c5ccc(Cl)
    cc5; n3(C(C(=O)Nc1ccccc1)C2CCCCC2)c5cc(c
    (F)cc5nc3c4ccc(cc4)Cl)F; c1ccc(cc1)NC(=O
    )C(C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)
    F)F; Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)Nc4
    ccccc4)c2cc1F)c5ccc(Cl)cc5    		 (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-phenylacetamide
    11879
    9NE
    ZINC000002579061    		 2 C17 H20 N2 O6 S InChI=1S/C17H20N2O6S/c1-1
    9(2)14-7-3-6-12-11(14)5-4
    -8-15(12)26(24,25)18-13(1
    7(22)23)9-10-16(20)21/h3-
    8,13,18H,9-10H2,1-2H3,(H,
    20,21)(H,22,23)/t13-/m0/s
    1;
    OXWKCHDQOLCMPE-ZDUSSCGKSA-N    		 CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCC(
    =O)O)C(=O)O; CN(C)c1cccc2c1cccc2[S](=O)(
    =O)N[CH](CCC(O)=O)C(O)=O; O=C(O)C(NS(=O)
    (=O)c1cccc2c1cccc2N(C)C)CCC(=O)O; CN(C)c
    1cccc2c1cccc2S(=O)(=O)NC(CCC(=O)O)C(=O)O
    ; CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](
    CCC(O)=O)C(O)=O    		 DANSYL-L-GLUTAMATE
    11880
    9NF
    CHEMBL1230677
    ZINC000000625679    		 4 C21 H22 N2 O4 S InChI=1S/C21H22N2O4S/c1-2
    3(2)19-12-6-11-17-16(19)1
    0-7-13-20(17)28(26,27)22-
    18(21(24)25)14-15-8-4-3-5
    -9-15/h3-13,18,22H,14H2,1
    -2H3,(H,24,25)/t18-/m0/s1;
    GPIOGTIFRDHWSB-SFHVURJKSA-N    		 CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](Cc3c
    cccc3)C(=O)O; CN(C)c1cccc2c1cccc2[S](=O)
    (=O)N[CH](Cc3ccccc3)C(O)=O; CN(C)c1cccc2
    c1cccc2S(=O)(=O)NC(Cc3ccccc3)C(=O)O; O=C
    (O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)Cc3cc
    ccc3; CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@
    @H](Cc3ccccc3)C(O)=O    		 DANSYL-L-PHENYLALANINE
    11881
    9NG    		 1 C24 H21 Br N6 O3 S2 InChI=1S/C24H21BrN6O3S2/c
    25-18-7-8-20-19(14-18)24(
    9-11-30(12-10-24)36(33,34
    )21-2-1-13-35-21)23(32)31
    (20)15-16-3-5-17(6-4-16)2
    2-26-28-29-27-22/h1-8,13-
    14H,9-12,15H2,(H,26,27,28
    ,29);
    PDMCUTCDLHMYSW-UHFFFAOYSA-N    		 c1cc(sc1)S(=O)(=O)N2CCC3(CC2)c4cc(ccc4N(
    C3=O)Cc5ccc(cc5)c6[nH]nnn6)Br; Brc1ccc2N
    (Cc3ccc(cc3)c4[nH]nnn4)C(=O)C5(CCN(CC5)[
    S](=O)(=O)c6sccc6)c2c1; O=S(=O)(N1CCC2(C
    C1)c1cc(Br)ccc1N(Cc1ccc(cc1)c1nnn[NH]1)C
    2=O)c1cccs1    		 5-bromo-1-{[4-(1H-tetrazol-5-yl)phenyl]methyl}-1'-(thiophene-2-sulfonyl)spiro[indole-3,4'-piperidin]-2(1H)-one
    11882
    9NH
    ZINC000058626858    		 1 C31 H29 F4 N7 O3 InChI=1S/C31H29F4N7O3/c1-
    18-6-7-19(27(43)39-24-5-3
    -4-23(26(24)32)31(33,34)3
    5)16-25(18)40-28(44)22-17
    -37-30(41-29(22)45-2)38-2
    0-8-10-21(11-9-20)42-14-1
    2-36-13-15-42/h3-11,16-17
    ,36H,12-15H2,1-2H3,(H,39,
    43)(H,40,44)(H,37,38,41);
    RZSXAGWVTKQZAS-UHFFFAOYSA-N    		 Cc1ccc(cc1NC(=O)c2cnc(nc2OC)Nc3ccc(cc3)N
    4CCNCC4)C(=O)Nc5cccc(c5F)C(F)(F)F; COc1n
    c(Nc2ccc(cc2)N3CCNCC3)ncc1C(=O)Nc4cc(ccc
    4C)C(=O)Nc5cccc(c5F)C(F)(F)F; FC(F)(F)c1
    cccc(c1F)NC(=O)c2cc(c(cc2)C)NC(=O)c3c(OC
    )nc(nc3)Nc4ccc(cc4)N5CCNCC5    		 N-[5-({[2-fluoro-3-(trifluoromethyl)phenyl]amino}carbonyl)-2-methylphenyl]-4-methoxy-2-[(4-piperazin-1-ylphenyl)amino]pyrimidine-5-carboxamide
    11883
    9NI
    CHEMBL449693
    ZINC000000967594    		 2 C10 H16 InChI=1S/C10H16/c1-8(2)10
    -6-4-9(3)5-7-10/h4,7-8H,5
    -6H2,1-3H3;
    YKFLAYDHMOASIY-UHFFFAOYSA-N    		 CC(C)C1=CCC(=CC1)C; CC1=CCC(=CC1)C(C)C 1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene
    11884
    9NJ    		 2 C29 H35 F N4 O5 InChI=1S/C29H35FN4O5/c1-3
    8-24-15-13-21(28(33-24)39
    -2)26-32-22-16-19(30)10-1
    4-23(22)34(26)25(17-6-4-3
    -5-7-17)27(35)31-20-11-8-
    18(9-12-20)29(36)37/h10,1
    3-18,20,25H,3-9,11-12H2,1
    -2H3,(H,31,35)(H,36,37)/t
    18-,20-,25-/m0/s1;
    JHVYRIYZUSZRSR-KHOMTPLRSA-N    		 COc1ccc(c(n1)OC)c2nc3cc(ccc3n2[C@@H](C4C
    CCCC4)C(=O)NC5CCC(CC5)C(=O)O)F; COc1ccc(
    c(n1)OC)c2nc3cc(ccc3n2C(C4CCCCC4)C(=O)NC
    5CCC(CC5)C(=O)O)F; COc1ccc(c(OC)n1)c2nc3
    cc(F)ccc3n2[CH](C4CCCCC4)C(=O)N[CH]5CC[C
    H](CC5)C(O)=O; COc1ccc(c(OC)n1)c2nc3cc(F
    )ccc3n2[C@@H](C4CCCCC4)C(=O)N[C@H]5CC[C@
    @H](CC5)C(O)=O; n3c5c(n(C(C(=O)NC1CCC(CC
    1)C(O)=O)C2CCCCC2)c3c4ccc(OC)nc4OC)ccc(c
    5)F    		 trans-4-({(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5-fluoro-1H-benzimidazol-1-yl]acetyl}amino)cyclohexane-1-carboxylic acid
    11885
    9NK    		 2 C16 H21 N O3 S InChI=1S/C16H21NO3S/c18-1
    5(17-9-5-4-8-14(17)16(19)
    20)13(11-21)10-12-6-2-1-3
    -7-12/h1-3,6-7,13-14,21H,
    4-5,8-11H2,(H,19,20)/t13-
    ,14-/m1/s1;
    BUVJKPXAJVVXFT-ZIAGYGMSSA-N    		 c1ccc(cc1)CC(CS)C(=O)N2CCCCC2C(=O)O; c1c
    cc(cc1)C[C@H](CS)C(=O)N2CCCC[C@@H]2C(=O)
    O; OC(=O)[C@H]1CCCCN1C(=O)[C@@H](CS)Cc2c
    cccc2; OC(=O)[CH]1CCCCN1C(=O)[CH](CS)Cc2
    ccccc2    		 (2~{R})-1-[(2~{S})-2-(phenylmethyl)-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid
    11886
    9NL
    ZINC000002386506    		 1 C9 H8 F2 O3 InChI=1S/C9H8F2O3/c10-9(1
    1,7(12)8(13)14)6-4-2-1-3-
    5-6/h1-5,7,12H,(H,13,14)/
    t7-/m1/s1;
    JCELIJYTLDZTOR-SSDOTTSWSA-N    		 O[CH](C(O)=O)C(F)(F)c1ccccc1; OC(=O)C(C(
    c1ccccc1)(F)F)O; O[C@H](C(O)=O)C(F)(F)c1
    ccccc1; c1ccc(cc1)C([C@@H](C(=O)O)O)(F)F
    ; c1ccc(cc1)C(C(C(=O)O)O)(F)F    		 (2R)-3,3-difluoro-2-hydroxy-3-phenylpropanoic acid
    11887
    9NM    		 1 C22 H29 F N2 O2 InChI=1S/C22H29FN2O2/c23-
    18-14-11-17(12-15-18)13-1
    6-21(26)25(20-9-5-2-6-10-
    20)22(27)24-19-7-3-1-4-8-
    19/h11-16,19-20H,1-10H2,(
    H,24,27)/b16-13+;
    GUDFNCYAKAJWRN-DTQAZKPQSA-N    		 Fc1ccc(cc1)/C=C/C(=O)N(C2CCCCC2)C(=O)NC3
    CCCCC3; Fc1ccc(cc1)C=CC(=O)N(C2CCCCC2)C(
    =O)NC3CCCCC3; c1cc(ccc1C=CC(=O)N(C2CCCCC
    2)C(=O)NC3CCCCC3)F; c1cc(ccc1/C=C/C(=O)N
    (C2CCCCC2)C(=O)NC3CCCCC3)F; C1CCCCC1N(C(
    =O)NC2CCCCC2)C(=O)\C=C\c3ccc(F)cc3    		 (2E)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide
    11888
    9NN
    CHEMBL4525507
    ZINC000026895238    		 1 C6 H9 N3 InChI=1S/C6H9N3/c7-4-5-1-
    2-9-6(8)3-5/h1-3H,4,7H2,(
    H2,8,9);
    YKQKTLFFQSDTGM-UHFFFAOYSA-N    		 NCc1ccnc(N)c1; c1cnc(cc1CN)N 4-(aminomethyl)pyridin-2-amine
    11889
    9NO    		 1 C9 H8 F2 O4 InChI=1S/C9H8F2O4/c10-8(1
    1,9(14,15)7(12)13)6-4-2-1
    -3-5-6/h1-5,14-15H,(H,12,
    13);
    KXZATYZRTLHUGB-UHFFFAOYSA-N    		 OC(=O)C(O)(O)C(F)(F)c1ccccc1; O=C(O)C(C(
    c1ccccc1)(F)F)(O)O; c1ccc(cc1)C(C(C(=O)O
    )(O)O)(F)F    		 3,3-difluoro-2,2-dihydroxy-3-phenylpropanoic acid
    11890
    9NP    		 4 C28 H33 N7 O InChI=1S/C28H33N7O/c36-28
    (29-22-11-5-2-6-12-22)25(
    19-9-3-1-4-10-19)35-24-14
    -8-7-13-23(24)30-27(35)21
    -17-15-20(16-18-21)26-31-
    33-34-32-26/h7-8,13-19,22
    ,25H,1-6,9-12H2,(H,29,36)
    (H,31,32,33,34)/t25-/m0/s
    1;
    WMTZCRYRUZAGRY-VWLOTQADSA-N    		 n4c1c(cccc1)n(C(C(=O)NC2CCCCC2)C3CCCCC3)
    c4c6ccc(c5nnnn5)cc6; c1ccc2c(c1)nc(n2C(C
    3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)c6[nH]n
    nn6; O=C(NC1CCCCC1)[CH](C2CCCCC2)n3c4ccc
    cc4nc3c5ccc(cc5)c6[nH]nnn6; c1ccc2c(c1)n
    c(n2[C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c5ccc
    (cc5)c6[nH]nnn6; O=C(NC1CCCCC1)[C@H](C2C
    CCCC2)n3c4ccccc4nc3c5ccc(cc5)c6[nH]nnn6    		 (2S)-N,2-dicyclohexyl-2-{2-[4-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazol-1-yl}acetamide
    11891
    9NQ
    CHEMBL3643413
    DB16217    		 1 C21 H25 F3 N6 O2 InChI=1S/C21H25F3N6O2/c1-
    3-18(31)30-6-4-13(10-30)2
    8-19-15-11-29(7-5-17(15)2
    6-12-27-19)14-8-16(21(22,
    23)24)20(32-2)25-9-14/h8-
    9,12-13H,3-7,10-11H2,1-2H
    3,(H,26,27,28)/t13-/m0/s1;
    MWKYMZXCGYXLPL-ZDUSSCGKSA-N    		 CCC(=O)N1CC[C@@H](C1)Nc2ncnc3CCN(Cc23)c4
    cnc(OC)c(c4)C(F)(F)F; CCC(=O)N1CCC(C1)Nc
    2c3c(ncn2)CCN(C3)c4cc(c(nc4)OC)C(F)(F)F;
    CCC(=O)N1CC[C@@H](C1)Nc2c3c(ncn2)CCN(C3
    )c4cc(c(nc4)OC)C(F)(F)F; CCC(=O)N1CC[CH]
    (C1)Nc2ncnc3CCN(Cc23)c4cnc(OC)c(c4)C(F)(
    F)F    		 Leniolisib
    11892
    9NR
    ZINC000002575474    		 2 C18 H25 N5 O4 S InChI=1S/C18H25N5O4S/c1-2
    3(2)15-9-3-7-13-12(15)6-4
    -10-16(13)28(26,27)22-14(
    17(24)25)8-5-11-21-18(19)
    20/h3-4,6-7,9-10,14,22H,5
    ,8,11H2,1-2H3,(H,24,25)(H
    4,19,20,21)/t14-/m0/s1;
    HRBPBWKDJGGGCX-AWEZNQCLSA-N    		 CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCN
    C(=N)N)C(=O)O; CN(C)c1cccc2c1cccc2[S](=O
    )(=O)N[CH](CCCNC(N)=N)C(O)=O; O=C(O)C(NS
    (=O)(=O)c1cccc2c1cccc2N(C)C)CCCNC(=[N@H]
    )N; CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCCNC
    (=N)N)C(=O)O; CN(C)c1cccc2c1cccc2[S](=O)
    (=O)N[C@@H](CCCNC(N)=N)C(O)=O    		 DANSYL-L-ARGININE
    11893
    9NS
    ZINC000098208620    		 4 C29 H30 N2 O8 InChI=1S/C29H30N2O8/c1-2-
    13-31(16-19-6-3-4-8-23(19
    )28(34)30-15-21-7-5-14-37
    -21)17-20-9-11-24-27(26(2
    0)29(35)36)38-18-22(39-24
    )10-12-25(32)33/h2-9,11,1
    4,22H,1,10,12-13,15-18H2,
    (H,30,34)(H,32,33)(H,35,3
    6)/t22-/m0/s1;
    ZHJGBUQEXSUEEP-QFIPXVFZSA-N    		 C=CCN(Cc1ccccc1C(=O)NCc2ccco2)Cc3ccc4c(c
    3C(=O)O)OCC(O4)CCC(=O)O; C=CCN(Cc1ccccc1
    C(=O)NCc2ccco2)Cc3ccc4c(c3C(=O)O)OC[C@@H
    ](O4)CCC(=O)O; O=C(NCc1occc1)c2ccccc2CN(
    Cc4ccc3OC(CCC(=O)O)COc3c4C(=O)O)C/C=C; O
    C(=O)CC[CH]1COc2c(O1)ccc(CN(CC=C)Cc3cccc
    c3C(=O)NCc4occc4)c2C(O)=O; OC(=O)CC[C@H]
    1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCc4
    occc4)c2C(O)=O    		 (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    11894
    9NT    		 1 C14 H19 N2 O3 InChI=1S/C14H18N2O3/c17-1
    4(9-16-6-2-1-3-7-16)15-11
    -4-5-12-13(8-11)19-10-18-
    12/h4-5,8H,1-3,6-7,9-10H2
    ,(H,15,17)/p+1;
    KUAQEDPYOBHGFT-UHFFFAOYSA-O    		 c1cc2c(cc1NC(=O)C[NH+]3CCCCC3)OCO2; O=C(
    C[NH+]1CCCCC1)Nc2ccc3OCOc3c2    		 ~{N}-(1,3-benzodioxol-5-yl)-2-piperidin-1-ium-1-yl-ethanamide
    11895
    9NU
    CHEMBL4167466
    ZINC000584905489    		 2 C32 H40 N6 O5 InChI=1S/C32H40N6O5/c1-21
    (43-32(2,3)4)27(36-28(39)
    23-14-12-22(13-15-23)19-3
    7-17-9-16-34-37)30(41)35-
    25-18-26(29(40)33-5)38(20
    -25)31(42)24-10-7-6-8-11-
    24/h6-17,21,25-27H,18-20H
    2,1-5H3,(H,33,40)(H,35,41
    )(H,36,39)/t21-,25+,26+,2
    7+/m1/s1;
    CTUBNTAXILQBGR-FBZFJNBBSA-N    		 C[C@H]([C@@H](C(=O)N[C@H]1C[C@H](N(C1)C(
    =O)c2ccccc2)C(=O)NC)NC(=O)c3ccc(cc3)Cn4c
    ccn4)OC(C)(C)C; CNC(=O)[CH]1C[CH](CN1C(=
    O)c2ccccc2)NC(=O)[CH](NC(=O)c3ccc(Cn4ccc
    n4)cc3)[CH](C)OC(C)(C)C; CC(C(C(=O)NC1CC
    (N(C1)C(=O)c2ccccc2)C(=O)NC)NC(=O)c3ccc(
    cc3)Cn4cccn4)OC(C)(C)C; CNC(=O)[C@@H]1C[
    C@@H](CN1C(=O)c2ccccc2)NC(=O)[C@@H](NC(=
    O)c3ccc(Cn4cccn4)cc3)[C@@H](C)OC(C)(C)C    		 (2S,4S)-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)phenyl]carbonylamino]butanoyl]amino]-1-(phenylcarbonyl)pyrrolidine-2-carboxamide
    11896
    9NV
    ZINC000002545085    		 2 C17 H22 N2 O4 S InChI=1S/C17H22N2O4S/c1-4
    -7-14(17(20)21)18-24(22,2
    3)16-11-6-8-12-13(16)9-5-
    10-15(12)19(2)3/h5-6,8-11
    ,14,18H,4,7H2,1-3H3,(H,20
    ,21)/t14-/m0/s1;
    XRCZZVVWVGSUGJ-AWEZNQCLSA-N    		 CCC[C@H](N[S](=O)(=O)c1cccc2c(cccc12)N(C
    )C)C(O)=O; O=C(O)C(NS(=O)(=O)c1cccc2c1cc
    cc2N(C)C)CCC; CCC[C@@H](C(=O)O)NS(=O)(=O
    )c1cccc2c1cccc2N(C)C; CCCC(C(=O)O)NS(=O)
    (=O)c1cccc2c1cccc2N(C)C; CCC[CH](N[S](=O
    )(=O)c1cccc2c(cccc12)N(C)C)C(O)=O    		 DANSYL-L-NORVALINE
    11897
    9NW
    CHEMBL4796446    		 1 C16 H21 Cl2 N5 O2 S InChI=1S/C16H21Cl2N5O2S/c
    17-11-6-7-13(18)16(8-11)2
    6(24,25)20-10-15-14(21-23
    -22-15)9-19-12-4-2-1-3-5-
    12/h6-8,12,19-20H,1-5,9-1
    0H2,(H,21,22,23);
    PCXZDLJIMDEVAZ-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)S(=O)(=O)NCc2c(n[nH]n2)CNC3
    CCCCC3)Cl; Clc1ccc(Cl)c(c1)[S](=O)(=O)NC
    c2n[nH]nc2CNC3CCCCC3    		 2,5-bis(chloranyl)-~{N}-[[5-[(cyclohexylamino)methyl]-2~{H}-1,2,3-triazol-4-yl]methyl]benzenesulfonamide
    11898
    9NX
    CHEMBL4847656
    ZINC000001120563    		 1 C17 H15 Br N4 O2 S InChI=1S/C17H15BrN4O2S/c1
    -24-15-8-12(13(18)9-14(15
    )23)10-19-22-16(20-21-17(
    22)25-2)11-6-4-3-5-7-11/h
    3-10,23H,1-2H3/b19-10+;
    DARDDBZKGVEVKB-VXLYETTFSA-N    		 COc1cc(c(cc1O)Br)/C=N/n2c(nnc2SC)c3ccccc
    3; COc1cc(C=Nn2c(SC)nnc2c3ccccc3)c(Br)cc
    1O; COc1cc(c(cc1O)Br)C=Nn2c(nnc2SC)c3ccc
    cc3; COc1cc(/C=N/n2c(SC)nnc2c3ccccc3)c(B
    r)cc1O    		 5-bromanyl-2-methoxy-4-[(E)-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
    11899
    9NY    		 2 C47 H86 N7 O17 P3 S InChI=1S/C47H86N7O17P3S/c
    1-4-5-6-7-8-9-10-11-12-13
    -14-15-16-17-18-19-20-21-
    22-23-24-25-26-27-38(56)7
    5-31-30-49-37(55)28-29-50
    -45(59)42(58)47(2,3)33-68
    -74(65,66)71-73(63,64)67-
    32-36-41(70-72(60,61)62)4
    0(57)46(69-36)54-35-53-39
    -43(48)51-34-52-44(39)54/
    h34-36,40-42,46,57-58H,4-
    33H2,1-3H3,(H,49,55)(H,50
    ,59)(H,63,64)(H,65,66)(H2
    ,48,51,52)(H2,60,61,62)/t
    36-,40-,41-,42+,46-/m1/s1;
    FHLYYFPJDVYWQH-CPIGOPAHSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)C
    CNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C
    (C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; C
    CCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CC
    NC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)O
    C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc
    nc3N)O)OP(=O)(O)O)O; CCCCCCCCCCCCCCCCCCC
    CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)
    (C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]
    ([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)n
    cnc23; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCC
    NC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)
    O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P]
    (O)(O)=O)n2cnc3c(N)ncnc23    		 Hexacosanoyl-CoA;
    C26:0 Coenzyme A
    11900
    9O0
    ZINC000005018516    		 1 C3 H3 F3 O3 InChI=1S/C3H3F3O3/c4-3(5,
    6)1(7)2(8)9/h1,7H,(H,8,9)
    /t1-/m1/s1;
    BVKGUTLIPHZYCX-PVQJCKRUSA-N    		 C(C(=O)O)(C(F)(F)F)O; O[CH](C(O)=O)C(F)(
    F)F; [C@@H](C(=O)O)(C(F)(F)F)O; OC(=O)C(
    C(F)(F)F)O; O[C@H](C(O)=O)C(F)(F)F    		 (2R)-3,3,3-trifluoro-2-hydroxypropanoic acid
    11901
    9O1    		 1 C25 H23 Cl N2 O2 InChI=1S/C25H23ClN2O2/c1-
    15(2)24-22(23(28-30-24)20
    -10-6-7-11-21(20)26)25(29
    )27-16(3)18-13-12-17-8-4-
    5-9-19(17)14-18/h4-16H,1-
    3H3,(H,27,29)/t16-/m1/s1;
    OKVWUQCQUFGLKM-MRXNPFEDSA-N    		 CC(C)c1c(c(no1)c2ccccc2Cl)C(=O)NC(C)c3cc
    c4ccccc4c3; CC(C)c1onc(c2ccccc2Cl)c1C(=O
    )N[CH](C)c3ccc4ccccc4c3; C[C@H](c1ccc2cc
    ccc2c1)NC(=O)c3c(noc3C(C)C)c4ccccc4Cl; C
    C(C)c1onc(c2ccccc2Cl)c1C(=O)N[C@H](C)c3c
    cc4ccccc4c3; c4c(c1noc(c1C(NC(c3cc2c(ccc
    c2)cc3)C)=O)C(C)C)c(ccc4)Cl    		 3-(2-chlorophenyl)-N-[(1R)-1-(naphthalen-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-4-carboxamide
    11902
    9O2    		 1 C25 H25 N5 O InChI=1S/C25H25N5O/c1-2-2
    3(31)28-20-10-6-9-18(15-2
    0)24-29-22-16-19(26)11-12
    -21(22)25(30-24)27-14-13-
    17-7-4-3-5-8-17/h3-12,15-
    16H,2,13-14,26H2,1H3,(H,2
    8,31)(H,27,29,30);
    VKNJKOQEMPCERA-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1)c2nc3cc(ccc3c(n2)NCCc4
    ccccc4)N; CCC(=O)Nc1cccc(c1)c2nc(NCCc3cc
    ccc3)c4ccc(N)cc4n2    		 ~{N}-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]propanamide
    11903
    9O3
    ZINC000033388485    		 1 C3 H3 F3 O4 InChI=1S/C3H3F3O4/c4-3(5,
    6)2(9,10)1(7)8/h9-10H,(H,
    7,8);
    KWLJNSLMDANMQG-UHFFFAOYSA-N    		 C(C(C(O)=O)(O)O)(F)(F)F; OC(=O)C(O)(O)C(
    F)(F)F; C(=O)(C(C(F)(F)F)(O)O)O    		 3,3,3-trifluoro-2,2-dihydroxypropanoic acid
    11904
    9O4    		 0 C9 H12 N5 O5 P InChI=1S/C9H12N5O5P/c10-8
    -7-9(12-3-11-8)14(4-13-7)
    6-1-5(2-18-6)19-20(15,16)
    17/h3-6H,1-2H2,(H2,10,11,
    12)(H2,15,16,17)/t5-,6-/m
    1/s1;
    SRZMSIWIQAVZRP-PHDIDXHHSA-N    		 Nc1ncnc2n(cnc12)[C@H]3C[C@H](CO3)O[P](O)
    (O)=O; c3nc1c(ncn1C2CC(OP(O)(=O)O)CO2)c(
    N)n3; c1nc(c2c(n1)n(cn2)C3CC(CO3)OP(=O)(
    O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3C[C@H](CO
    3)OP(=O)(O)O)N; Nc1ncnc2n(cnc12)[CH]3C[C
    H](CO3)O[P](O)(O)=O    		 (3R,5R)-5-(6-amino-9H-purin-9-yl)oxolan-3-yl dihydrogen phosphate
    11905
    9O5    		 1 C26 H26 N4 O InChI=1S/C26H26N4O/c1-18(
    31)10-11-20-8-5-9-21(16-2
    0)25-29-24-17-22(27)12-13
    -23(24)26(30-25)28-15-14-
    19-6-3-2-4-7-19/h2-9,12-1
    3,16-17H,10-11,14-15,27H2
    ,1H3,(H,28,29,30);
    KBMFFRCBXRMQHN-UHFFFAOYSA-N    		 CC(=O)CCc1cccc(c1)c2nc3cc(ccc3c(n2)NCCc4
    ccccc4)N; CC(=O)CCc1cccc(c1)c2nc(NCCc3cc
    ccc3)c4ccc(N)cc4n2    		 4-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]butan-2-one
    11906
    9O6    		 2 C9 H9 F O3 InChI=1S/C9H9FO3/c10-7(8(
    11)9(12)13)6-4-2-1-3-5-6/
    h1-5,7-8,11H,(H,12,13)/t7
    -,8-/m0/s1;
    POQABCILWJYWJF-YUMQZZPRSA-N    		 c1ccc(cc1)[C@@H]([C@@H](C(=O)O)O)F; O[C@
    @H]([C@@H](F)c1ccccc1)C(O)=O; c1ccc(cc1)
    C(C(C(=O)O)O)F; O[CH]([CH](F)c1ccccc1)C(
    O)=O; c1cccc(c1)C(C(O)C(=O)O)F    		 (2R,3S)-3-fluoro-2-hydroxy-3-phenylpropanoic acid
    11907
    9O7    		 2 C9 H14 N5 O12 P3 InChI=1S/C9H14N5O12P3/c10
    -7-5-8(12-2-11-7)14(3-13-
    5)9-6(15)4(1-23-9)24-28(1
    9,20)26-29(21,22)25-27(16
    ,17)18/h2-4,6,9,15H,1H2,(
    H,19,20)(H,21,22)(H2,10,1
    1,12)(H2,16,17,18)/t4-,6+
    ,9+/m0/s1;
    AWDFERYZHFHVNT-AFEQZKEHSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(CO3)OP(=O)(O)OP(
    =O)(O)OP(=O)(O)O)O)N; Nc1ncnc2n(cnc12)[C
    @@H]3OC[C@H](O[P](O)(=O)O[P](O)(=O)O[P](
    O)(O)=O)[C@H]3O; c1nc(c2c(n1)n(cn2)[C@H]
    3[C@@H]([C@H](CO3)OP(=O)(O)OP(=O)(O)OP(=
    O)(O)O)O)N; Nc1ncnc2n(cnc12)[CH]3OC[CH](
    O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]3
    O    		 [(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate
    11908
    9O8    		 2 C12 H14 N4 O4 S InChI=1S/C12H14N4O4S/c1-9
    (17)20-8-12-11(14-16-15-1
    2)7-13-21(18,19)10-5-3-2-
    4-6-10/h2-6,13H,7-8H2,1H3
    ,(H,14,15,16);
    GXBLONJHQVMAJA-UHFFFAOYSA-N    		 CC(=O)OCc1n[nH]nc1CN[S](=O)(=O)c2ccccc2;
    CC(=O)OCc1c(n[nH]n1)CNS(=O)(=O)c2ccccc2    		 [5-(phenylsulfonylaminomethyl)-2~{H}-1,2,3-triazol-4-yl]methyl ethanoate
    11909
    9O9    		 8 C18 H22 N3 O9 P InChI=1S/C18H22N3O9P/c1-8
    -3-10-5-11-16(19-18(26)20
    -17(11)25)21(12(10)4-9(8)
    2)6-13(22)15(24)14(23)7-3
    0-31(27,28)29/h3-5,13-15,
    22-24H,6-7H2,1-2H3,(H,20,
    25,26)(H2,27,28,29)/t13-,
    14+,15-/m0/s1;
    LAWFKZVKVIYTAR-ZNMIVQPWSA-N    		 C3(=O)C2=Cc1c(cc(c(C)c1)C)N(C2=NC(N3)=O)
    CC(C(C(O)COP(O)(O)=O)O)O; Cc1cc2C=C3C(=O
    )NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO
    [P](O)(O)=O)c2cc1C; Cc1cc2c(cc1C)N(C3=NC
    (=O)NC(=O)C3=C2)C[C@@H]([C@@H]([C@@H](CO
    P(=O)(O)O)O)O)O; Cc1cc2C=C3C(=O)NC(=O)N=
    C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)
    c2cc1C; Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3
    =C2)CC(C(C(COP(=O)(O)O)O)O)O    		 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-5-O-phosphono-D-ribitol
    11910
    9OB    		 1 C17 H19 N5 O2 S InChI=1S/C17H19N5O2S/c23-
    25(24,15-9-5-2-6-10-15)19
    -13-17-16(20-22-21-17)12-
    18-11-14-7-3-1-4-8-14/h1-
    10,18-19H,11-13H2,(H,20,2
    1,22);
    DXZUWXOTAHFHOI-UHFFFAOYSA-N    		 c1ccc(cc1)CNCc2c(nn[nH]2)CNS(=O)(=O)c3cc
    ccc3; O=[S](=O)(NCc1nn[nH]c1CNCc2ccccc2)
    c3ccccc3    		 ~{N}-[[5-[[(phenylmethyl)amino]methyl]-1~{H}-1,2,3-triazol-4-yl]methyl]benzenesulfonamide
    11911
    9OC    		 1 C25 H29 N4 O10 P InChI=1S/C25H29N4O10P/c1-
    13-8-16-17(9-14(13)2)29(2
    0(32)10-15-6-4-3-5-7-15)2
    1-23(26-25(35)27-24(21)34
    )28(16)11-18(30)22(33)19(
    31)12-39-40(36,37)38/h3-9
    ,18-19,22,30-31,33H,10-12
    H2,1-2H3,(H2,36,37,38)(H2
    ,26,27,34,35)/t18-,19+,22
    -/m0/s1;
    WXTZLGQFEGLRFY-JQVVWYNYSA-N    		 Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O
    )=O)C3=C(N(C(=O)Cc4ccccc4)c2cc1C)C(=O)NC
    (=O)N3; Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C
    @@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC3=
    O)C(=O)Cc4ccccc4; C2(C=3N(c1cc(C)c(C)cc1
    N(C=3NC(N2)=O)CC(C(C(COP(O)(O)=O)O)O)O)C
    (Cc4ccccc4)=O)=O; Cc1cc2c(cc1C)N(C3=C(N2
    CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(=
    O)Cc4ccccc4; Cc1cc2N(C[C@H](O)[C@H](O)[C
    @H](O)CO[P](O)(O)=O)C3=C(N(C(=O)Cc4ccccc
    4)c2cc1C)C(=O)NC(=O)N3    		 1-deoxy-1-[7,8-dimethyl-2,4-dioxo-5-(phenylacetyl)-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol
    11912
    9OD    		 8 C10 H16 O3 InChI=1S/C10H16O3/c1-9(11
    )7-5-3-2-4-6-8-10(12)13/h
    6,8H,2-5,7H2,1H3,(H,12,13
    )/b8-6-;
    INJRDZMWIAYEMM-VURMDHGXSA-N    		 CC(=O)CCCCC\C=C/C(=O)O; CC(=O)CCCCCC=CC(
    O)=O; O=C(C)CCCCC/C=C\C(=O)O; CC(=O)CCCC
    C\C=C/C(O)=O; CC(=O)CCCCCC=CC(=O)O    		 (2Z)-9-oxodec-2-enoic acid;
    9-keto-2(E)-decenoic acid
    11913
    9OE
    CHEMBL4282851
    ZINC000016754450    		 1 C11 H10 N2 O3 S InChI=1S/C11H10N2O3S/c1-1
    6-8-4-6(2-3-7(8)14)5-9-10
    (12)13-11(15)17-9/h2-5,14
    H,1H3,(H2,12,13,15)/b9-5-;
    QXUJSIBXSHADES-UITAMQMPSA-N    		 COc1cc(ccc1O)C=C2SC(=O)N=C2N; COc1cc(ccc
    1O)C=C2C(=NC(=O)S2)N; COc1cc(ccc1O)/C=C/
    2SC(=O)N=C/2N; COc1cc(ccc1O)/C=C\2/C(=NC
    (=O)S2)N    		 (5~{Z})-4-azanyl-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazol-2-one
    11914
    9OF
    CHEMBL4741586    		 1 C15 H17 N3 O InChI=1S/C15H17N3O/c1-15(
    2)7-9-6-10(19-3)4-5-11(9)
    13-12(15)14(16)18-8-17-13
    /h4-6,8H,7H2,1-3H3,(H2,16
    ,17,18);
    JWHJIHHTDSIYQK-UHFFFAOYSA-N    		 CC1(Cc2cc(ccc2-c3c1c(ncn3)N)OC)C; c23c(c
    1ccc(cc1CC2(C)C)OC)ncnc3N; COc1ccc2c(CC(
    C)(C)c3c(N)ncnc23)c1    		 8-methoxy-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4-amine
    11915
    9OG
    CHEMBL4064297    		 8 C20 H20 N4 InChI=1S/C20H20N4/c1-14-1
    0-20(22)24-19-11-17(6-7-1
    8(14)19)13-23-9-8-15-2-4-
    16(12-21)5-3-15/h2-7,10-1
    1,23H,8-9,13H2,1H3,(H2,22
    ,24);
    CNMLPDIDKJDXOA-UHFFFAOYSA-N    		 Cc1cc(nc2c1ccc(c2)CNCCc3ccc(cc3)C#N)N; C
    (Cc1ccc(C#N)cc1)NCc2ccc3c(c2)nc(N)cc3C;
    Cc1cc(N)nc2cc(CNCCc3ccc(cc3)C#N)ccc12    		 4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)benzonitrile
    11916
    9OH
    ZINC000005973325    		 1 C18 H32 O4 InChI=1S/C18H32O4/c1-2-3-
    7-11-16-17(22-16)14-13-15
    (19)10-8-5-4-6-9-12-18(20
    )21/h13-17,19H,2-12H2,1H3
    ,(H,20,21)/b14-13+/t15-,1
    6+,17+/m0/s1;
    WCCLYKMJXGYGEN-WFZKJPOOSA-N    		 CCCCC[CH]1O[CH]1C=C[CH](O)CCCCCCCC(O)=O;
    O=C(O)CCCCCCCC(O)/C=C/C1OC1CCCCC; CCCCC
    C1C(O1)C=CC(CCCCCCCC(=O)O)O; CCCCC[C@@H]
    1[C@H](O1)\C=C\[C@H](CCCCCCCC(=O)O)O; CC
    CCC[C@H]1O[C@@H]1/C=C/[C@@H](O)CCCCCCCC(
    O)=O    		 (TRANS-12,13-EPOXY)-9-HYDROXY-10(E)-OCTADECENOIC ACID
    11917
    9OI
    ZINC000002527145    		 2 C4 H6 N2 O InChI=1S/C4H6N2O/c5-1-4-2
    -7-3-6-4/h2-3H,1,5H2;
    ULZXEYFKBUPRQM-UHFFFAOYSA-N    		 NCc1cocn1; c1c(nco1)CN 1,3-oxazol-4-ylmethanamine
    11918
    9OJ
    CHEMBL4092027    		 10 C21 H22 N4 InChI=1S/C21H22N4/c1-14-9
    -16(3-5-18(14)12-22)7-8-2
    4-13-17-4-6-19-15(2)10-21
    (23)25-20(19)11-17/h3-6,9
    -11,24H,7-8,13H2,1-2H3,(H
    2,23,25);
    GMHLRRHIOCDMQV-UHFFFAOYSA-N    		 Cc1cc(CCNCc2ccc3c(C)cc(N)nc3c2)ccc1C#N;
    N#Cc1c(C)cc(cc1)CCNCc2cc3c(cc2)c(cc(n3)N
    )C; Cc1cc(ccc1C#N)CCNCc2ccc3c(cc(nc3c2)N
    )C    		 4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile
    11919
    9OK    		 2 C14 H20 O8 InChI=1S/C14H20O8/c15-6-1
    1-12(19)13(20)14(7-16,22-
    11)21-4-3-8-1-2-9(17)10(1
    8)5-8/h1-2,5,11-13,15-20H
    ,3-4,6-7H2/t11-,12-,13+,1
    4-/m1/s1;
    LKYHMBCDFKCNAO-YIYPIFLZSA-N    		 OC[C@H]1O[C@@](CO)(OCCc2ccc(O)c(O)c2)[C@
    @H](O)[C@@H]1O; OC[CH]1O[C](CO)(OCCc2ccc
    (O)c(O)c2)[CH](O)[CH]1O; c1cc(c(cc1CCO[C
    @]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O;
    c1cc(c(cc1CCOC2(C(C(C(O2)CO)O)O)CO)O)O    		 2-(3,4-dihydroxyphenyl)ethyl beta-D-fructofuranoside;
    fructosyl-hydroxytyrosol;
    2-(3,4-dihydroxyphenyl)ethyl beta-D-fructoside;
    2-(3,4-dihydroxyphenyl)ethyl D-fructoside;
    2-(3,4-dihydroxyphenyl)ethyl fructoside
    11920
    9OL
    CHEMBL4755730    		 2 C21 H26 N4 InChI=1S/C21H26N4/c1-13(1
    4-6-8-23-9-7-14)15-4-5-17
    -16(10-15)11-21(2,3)18-19
    (17)24-12-25-20(18)22/h4-
    5,10,12,14,23H,1,6-9,11H2
    ,2-3H3,(H2,22,24,25);
    CFHXHGOVQUZDEY-UHFFFAOYSA-N    		 c14c(ccc(c1)/C(=C)C2CCNCC2)c3c(c(ncn3)N)
    C(C4)(C)C; CC1(C)Cc2cc(ccc2c3ncnc(N)c13)
    C(=C)C4CCNCC4; CC1(Cc2cc(ccc2-c3c1c(ncn3
    )N)C(=C)C4CCNCC4)C    		 5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine
    11921
    9OM
    CHEMBL4092616    		 4 C19 H22 N4 InChI=1S/C19H22N4/c1-14-8
    -10-22-13-17(14)3-2-9-21-
    12-15-4-5-16-6-7-19(20)23
    -18(16)11-15/h4-8,10-11,1
    3,21H,2-3,9,12H2,1H3,(H2,
    20,23);
    DURWIDBNTFVYBY-UHFFFAOYSA-N    		 Cc1ccncc1CCCNCc2ccc3ccc(N)nc3c2; Nc1ccc2
    c(n1)cc(cc2)CNCCCc3c(C)ccnc3; Cc1ccncc1C
    CCNCc2ccc3ccc(nc3c2)N    		 7-({[3-(4-methylpyridin-3-yl)propyl]amino}methyl)quinolin-2-amine
    11922
    9ON
    CHEMBL1741771
    ZINC000000388193    		 29 C6 H10 O4 InChI=1S/C6H10O4/c1-4(6(9
    )10)2-3-5(7)8/h4H,2-3H2,1
    H3,(H,7,8)(H,9,10)/t4-/m0
    /s1;
    AQYCMVICBNBXNA-BYPYZUCNSA-N    		 C[CH](CCC(O)=O)C(O)=O; CC(CCC(=O)O)C(=O)
    O; C[C@@H](CCC(O)=O)C(O)=O; C[C@@H](CCC(
    =O)O)C(=O)O    		 (2~{S})-2-methylpentanedioic acid
    11923
    9OO    		 3 C28 H31 F N10 InChI=1S/C28H31FN10/c1-4-
    33-28(2,22-5-7-24(29)8-6-
    22)23-15-30-27(31-16-23)3
    8-11-9-37(10-12-38)26-25-
    13-20(18-39(25)35-19-32-2
    6)21-14-34-36(3)17-21/h5-
    8,13-19,33H,4,9-12H2,1-3H
    3/t28-/m0/s1;
    XXXYMYPGZVMPNH-NDEPHWFRSA-N    		 CCNC(C)(c1ccc(cc1)F)c2cnc(nc2)N3CCN(CC3)
    c4c5cc(cn5ncn4)c6cnn(c6)C; CCN[C](C)(c1c
    cc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(c
    c45)c6cnn(C)c6; CCN[C@@](C)(c1ccc(F)cc1)
    c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn
    (C)c6; CCN[C@@](C)(c1ccc(cc1)F)c2cnc(nc2
    )N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C    		 (1~{S})-~{N}-ethyl-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
    11924
    9OQ    		 1 C49 H55 F N8 O16 InChI=1S/C49H55FN8O16/c50
    -38-18-14-32(26-52-38)43(
    66)54-34(16-20-40(61)62)4
    6(69)55-33(15-19-39(59)60
    )44(67)53-25-27-8-12-30(1
    3-9-27)42(65)56-37(24-28-
    10-11-29-5-1-2-6-31(29)23
    -28)45(68)51-22-4-3-7-35(
    47(70)71)57-49(74)58-36(4
    8(72)73)17-21-41(63)64/h1
    -2,5-6,8-14,18,23,26,33-3
    7H,3-4,7,15-17,19-22,24-2
    5H2,(H,51,68)(H,53,67)(H,
    54,66)(H,55,69)(H,56,65)(
    H,59,60)(H,61,62)(H,63,64
    )(H,70,71)(H,72,73)(H2,57
    ,58,74)/t33-,34-,35+,36+,
    37+/m1/s1;
    RFFFFGRYVZESLB-DWCHZDDLSA-N    		 c1ccc2cc(ccc2c1)CC(C(=O)NCCCCC(C(=O)O)NC
    (=O)NC(CCC(=O)O)C(=O)O)NC(=O)c3ccc(cc3)C
    NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)
    c4ccc(nc4)F; OC(=O)CC[C@H](NC(=O)N[C@@H]
    (CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c
    3ccc(CNC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H]
    (CCC(O)=O)NC(=O)c4ccc(F)nc4)cc3)C(O)=O)C
    (O)=O; c1ccc2cc(ccc2c1)C[C@@H](C(=O)NCCC
    C[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(
    =O)O)NC(=O)c3ccc(cc3)CNC(=O)[C@@H](CCC(=
    O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)c4ccc(nc
    4)F; OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)
    [CH](Cc1ccc2ccccc2c1)NC(=O)c3ccc(CNC(=O)
    [CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)
    c4ccc(F)nc4)cc3)C(O)=O)C(O)=O    		 (2~{S})-2-[[(2~{S})-6-[[(2~{S})-2-[[4-[[[(2~{R})-2-[[(2~{R})-2-[(6-fluoranylpyridin-3-yl)carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]methyl]phenyl]carbonylamino]-3-naphthalen-2-yl-propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid
    11925
    9OR    		 1 C20 H25 N4 O12 P InChI=1S/C20H25N4O12P/c1-
    8-3-10-11(4-9(8)2)24(14(2
    7)5-15(28)29)16-18(21-20(
    32)22-19(16)31)23(10)6-12
    (25)17(30)13(26)7-36-37(3
    3,34)35/h3-4,12-13,17,25-
    26,30H,5-7H2,1-2H3,(H,28,
    29)(H2,33,34,35)(H2,21,22
    ,31,32)/t12-,13+,17-/m0/s
    1;
    RCUDPEFJZXSTHZ-AHIWAGSCSA-N    		 Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@
    @H](COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(=O)C
    C(=O)O; Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO
    [P](O)(O)=O)C3=C(N(C(=O)CC(O)=O)c2cc1C)C
    (=O)NC(=O)N3; Cc1cc2N(C[C@H](O)[C@H](O)[
    C@H](O)CO[P](O)(O)=O)C3=C(N(C(=O)CC(O)=O
    )c2cc1C)C(=O)NC(=O)N3; Cc1cc2c(cc1C)N(C3
    =C(N2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC3=
    O)C(=O)CC(=O)O; O=P(O)(O)OCC(O)C(O)C(O)C
    N1C=2NC(=O)NC(=O)C=2N(c2cc(C)c(C)cc21)C(
    =O)CC(=O)O    		 3-[7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2S,3S,4R)-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1H-benzo[g]pteridin-5-yl]-3-oxidanylidene-propanoic acid
    11926
    9OS
    CHEMBL4097898    		 4 C19 H22 N4 O InChI=1S/C19H22N4O/c1-24-
    18-8-10-22-13-16(18)3-2-9
    -21-12-14-4-5-15-6-7-19(2
    0)23-17(15)11-14/h4-8,10-
    11,13,21H,2-3,9,12H2,1H3,
    (H2,20,23);
    IQPCOMIHSUSLGC-UHFFFAOYSA-N    		 COc1ccncc1CCCNCc2ccc3ccc(nc3c2)N; COc1cc
    ncc1CCCNCc2ccc3ccc(N)nc3c2; c13c(ccc(N)n
    1)ccc(CNCCCc2cnccc2OC)c3    		 7-({[3-(4-methoxypyridin-3-yl)propyl]amino}methyl)quinolin-2-amine
    11927
    9OT    		 1 C49 H55 F N8 O16 InChI=1S/C49H55FN8O16/c50
    -38-18-14-32(26-52-38)43(
    66)54-34(16-20-40(61)62)4
    6(69)55-33(15-19-39(59)60
    )44(67)53-25-27-8-12-30(1
    3-9-27)42(65)56-37(24-28-
    10-11-29-5-1-2-6-31(29)23
    -28)45(68)51-22-4-3-7-35(
    47(70)71)57-49(74)58-36(4
    8(72)73)17-21-41(63)64/h1
    -2,5-6,8-14,18,23,26,33-3
    7H,3-4,7,15-17,19-22,24-2
    5H2,(H,51,68)(H,53,67)(H,
    54,66)(H,55,69)(H,56,65)(
    H,59,60)(H,61,62)(H,63,64
    )(H,70,71)(H,72,73)(H2,57
    ,58,74)/t33-,34-,35-,36-,
    37-/m0/s1;
    RFFFFGRYVZESLB-LTLCPEALSA-N    		 OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C
    @H](Cc1ccc2ccccc2c1)NC(=O)c3ccc(CNC(=O)[
    C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O
    )c4ccc(F)nc4)cc3)C(O)=O)C(O)=O; c1ccc2cc
    (ccc2c1)CC(C(=O)NCCCCC(C(=O)O)NC(=O)NC(C
    CC(=O)O)C(=O)O)NC(=O)c3ccc(cc3)CNC(=O)C(
    CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)c4ccc(nc
    4)F; c1ccc2cc(ccc2c1)C[C@@H](C(=O)NCCCC[
    C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O
    )O)NC(=O)c3ccc(cc3)CNC(=O)[C@H](CCC(=O)O
    )NC(=O)[C@H](CCC(=O)O)NC(=O)c4ccc(nc4)F;
    OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)[CH]
    (Cc1ccc2ccccc2c1)NC(=O)c3ccc(CNC(=O)[CH]
    (CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)c4cc
    c(F)nc4)cc3)C(O)=O)C(O)=O    		 (2~{S})-2-[[(2~{S})-6-[[(2~{S})-2-[[4-[[[(2~{S})-2-[[(2~{S})-2-[(6-fluoranylpyridin-3-yl)carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]methyl]phenyl]carbonylamino]-3-naphthalen-2-yl-propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid
    11928
    9OU    		 1 C24 H27 N4 O10 P InChI=1S/C24H27N4O10P/c1-
    12-8-15-16(9-13(12)2)28(2
    3(33)14-6-4-3-5-7-14)19-2
    1(25-24(34)26-22(19)32)27
    (15)10-17(29)20(31)18(30)
    11-38-39(35,36)37/h3-9,17
    -18,20,29-31H,10-11H2,1-2
    H3,(H2,35,36,37)(H2,25,26
    ,32,34)/t17-,18+,20-/m0/s
    1;
    GNAOWUVMAJZSFE-NSHGMRRFSA-N    		 Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O
    )(O)=O)C3=C(N(C(=O)c4ccccc4)c2cc1C)C(=O)
    NC(=O)N3; Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(C
    OP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(=O)c4cccc
    c4; Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]
    ([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(
    =O)c4ccccc4; C1(C3=C(NC(N1)=O)N(c2c(cc(C
    )c(C)c2)N3C(=O)c4ccccc4)CC(C(C(COP(=O)(O
    )O)O)O)O)=O; Cc1cc2N(C[CH](O)[CH](O)[CH]
    (O)CO[P](O)(O)=O)C3=C(N(C(=O)c4ccccc4)c2
    cc1C)C(=O)NC(=O)N3    		 1-[5-(benzenecarbonyl)-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-1-deoxy-5-O-phosphono-D-ribitol
    11929
    9OW    		 0 C3 H8 N2 O Se InChI=1S/C3H8N2OSe/c4-2(1
    -7)3(5)6/h2,7H,1,4H2,(H2,
    5,6)/t2-/m0/s1;
    CLZAHPNIIBPCBI-REOHCLBHSA-N    		 C([C@@H](C(=O)N)N)[SeH]; N[C@@H](C[SeH])
    C(N)=O; N[CH](C[SeH])C(N)=O; NC(=O)C(N)C
    [SeH]; C(C(C(=O)N)N)[SeH]    		 3-selanyl-L-alaninamide
    11930
    9OX
    ZINC000002583428    		 1 C5 H11 N O InChI=1S/C5H11NO/c1-2-6-3
    -5-7-4-1/h6H,1-5H2;
    ZNGWEEUXTBNKFR-UHFFFAOYSA-N    		 C1CNCCOC1 1,4-oxazepane
    11931
    9OZ    		 1 C26 H29 N3 O2 InChI=1S/C26H29N3O2/c1-18
    (22-9-5-7-20-6-3-4-8-23(2
    0)22)29-16-26(17-29)13-21
    (14-26)25(30)28-15-19-10-
    11-27-24(12-19)31-2/h3-12
    ,18,21H,13-17H2,1-2H3,(H,
    28,30)/t18-/m1/s1;
    RZDSJGBICFMVFS-GOSISDBHSA-N    		 CC(c1cccc2c1cccc2)N3CC4(C3)CC(C4)C(=O)NC
    c5ccnc(c5)OC; COc1cc(CNC(=O)C2CC3(C2)CN(
    C3)[CH](C)c4cccc5ccccc45)ccn1; C[C@H](c1
    cccc2c1cccc2)N3CC4(C3)CC(C4)C(=O)NCc5ccn
    c(c5)OC; COc1cc(CNC(=O)C2CC3(C2)CN(C3)[C
    @H](C)c4cccc5ccccc45)ccn1; CC(c1cccc2ccc
    cc21)N1CC2(CC(C2)C(=O)NCc2ccnc(OC)c2)C1    		 N-[(2-methoxypyridin-4-yl)methyl]-2-[(1R)-1-(naphthalen-1-yl)ethyl]-2-azaspiro[3.3]heptane-6-carboxamide
    11932
    9P0
    CHEMBL5092602    		 1 C30 H34 N4 O8 S InChI=1S/C30H34N4O8S/c1-1
    7(35)34-13-5-8-25(34)27(3
    7)31-23-14-42-30(41)21-7-
    4-6-20(18-9-11-19(12-10-1
    8)29(39)40)22(21)15-43-16
    -24(32-26(23)36)28(38)33(
    2)3/h4,6-7,9-12,23-25H,5,
    8,13-16H2,1-3H3,(H,31,37)
    (H,32,36)(H,39,40)/t23-,2
    4-,25+/m1/s1;
    RNGXYARCEQWNBD-SDHSZQHLSA-N    		 CC(=O)N1CCCC1C(=O)NC2COC(=O)c3cccc(c3CSC
    C(NC2=O)C(=O)N(C)C)c4ccc(cc4)C(=O)O; CN(
    C)C(=O)[C@H]1CSCc2c(cccc2c3ccc(cc3)C(O)=
    O)C(=O)OC[C@@H](NC(=O)[C@@H]4CCCN4C(C)=O
    )C(=O)N1; CC(=O)N1CCC[C@H]1C(=O)N[C@@H]2
    COC(=O)c3cccc(c3CSC[C@@H](NC2=O)C(=O)N(C
    )C)c4ccc(cc4)C(=O)O; CN(C)C(=O)[CH]1CSCc
    2c(cccc2c3ccc(cc3)C(O)=O)C(=O)OC[CH](NC(
    =O)[CH]4CCCN4C(C)=O)C(=O)N1    		 4-[(5S,8R)-5-(dimethylcarbamoyl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]benzoic acid
    11933
    9P1
    CHEMBL4078323    		 4 C19 H22 N4 InChI=1S/C19H22N4/c1-23(2
    )17-8-4-14(5-9-17)12-21-1
    3-15-3-6-16-7-10-19(20)22
    -18(16)11-15/h3-11,21H,12
    -13H2,1-2H3,(H2,20,22);
    JEOSSXMVBYPUED-UHFFFAOYSA-N    		 CN(C)c1ccc(CNCc2ccc3ccc(N)nc3c2)cc1; CN(
    C)c1ccc(cc1)CNCc2ccc3ccc(nc3c2)N; c3(N)c
    cc2ccc(CNCc1ccc(cc1)N(C)C)cc2n3    		 7-[({[4-(dimethylamino)phenyl]methyl}amino)methyl]quinolin-2-amine
    11934
    9P2
    CHEMBL4303272
    ZINC000043202267    		 4 C36 H35 N3 O4 InChI=1S/C36H35N3O4/c1-2-
    3-18-39-30(35(28-10-6-4-7
    -11-28)37-36(39)29-12-8-5
    -9-13-29)23-38(21-26-14-1
    6-31-33(19-26)42-24-40-31
    )22-27-15-17-32-34(20-27)
    43-25-41-32/h4-17,19-20H,
    2-3,18,21-25H2,1H3;
    ITACCRHKSPSKKL-UHFFFAOYSA-N    		 CCCCn1c(c(nc1c2ccccc2)c3ccccc3)CN(Cc4ccc
    5c(c4)OCO5)Cc6ccc7c(c6)OCO7; CCCCn1c(CN(
    Cc2ccc3OCOc3c2)Cc4ccc5OCOc5c4)c(nc1c6ccc
    cc6)c7ccccc7    		 1-(1,3-benzodioxol-5-yl)-~{N}-(1,3-benzodioxol-5-ylmethyl)-~{N}-[(3-butyl-2,5-diphenyl-imidazol-4-yl)methyl]methanamine
    11935
    9P3    		 1 C19 H24 N4 O11 P InChI=1S/C19H23N4O11P/c1-
    8-4-11-12(5-9(8)2)23(10(3
    )24)19(34-23)16(20-18(29)
    21-17(19)28)22(11)6-13(25
    )15(27)14(26)7-33-35(30,3
    1)32/h4-5,13-15,25-27H,6-
    7H2,1-3H3,(H2-,21,28,29,3
    0,31,32)/p+1/t13-,14+,15-
    ,19+,23+/m0/s1;
    CNQDYQZVEZBXRL-PIOSDFFKSA-O    		 CC(=O)[N@+]12O[C@]13C(=O)NC(=O)N=C3N(C[C
    @H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c4cc
    (C)c(C)cc24; C2=4N(c1cc(C)c(C)cc1[N+]3(C
    2(O3)C(=O)NC(N=4)=O)C(C)=O)CC(C(C(O)COP(
    O)(O)=O)O)O; CC(=O)[N+]12O[C]13C(=O)NC(=
    O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O
    )=O)c4cc(C)c(C)cc24; Cc1cc2c(cc1C)[N+]3(
    C4(O3)C(=O)NC(=O)N=C4N2CC(C(C(COP(=O)(O)
    O)O)O)O)C(=O)C; Cc1cc2c(cc1C)[N@@+]3([C@
    ]4(O3)C(=O)NC(=O)N=C4N2C[C@@H]([C@@H]([C
    @@H](COP(=O)(O)O)O)O)O)C(=O)C    		 1-[(1aR,11R)-11-acetyl-8,9-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]oxazireno[3,2-e]pteridin-11-ium-6(2H)-yl]-1-deoxy-5-O-phosphono-D-ribitol
    11936
    9P4
    CHEMBL4070784    		 4 C18 H19 F N4 InChI=1S/C18H19FN4/c19-16
    -8-13(11-22-12-16)2-1-7-2
    1-10-14-3-4-15-5-6-18(20)
    23-17(15)9-14/h3-6,8-9,11
    -12,21H,1-2,7,10H2,(H2,20
    ,23);
    GIUCGMWNASMMOJ-UHFFFAOYSA-N    		 Nc1ccc2ccc(CNCCCc3cncc(F)c3)cc2n1; Fc1cn
    cc(c1)CCCNCc2cc3nc(ccc3cc2)N; c1cc(cc2c1
    ccc(n2)N)CNCCCc3cc(cnc3)F    		 7-({[3-(5-fluoropyridin-3-yl)propyl]amino}methyl)quinolin-2-amine
    11937
    9P5    		 1 C19 H27 Cl O8 S InChI=1S/C19H27ClO8S/c1-2
    9(24,25)14-6-5-11(18(23)1
    6-12(21)3-2-4-13(16)22)17
    (20)19(14)28-8-7-15-26-9-
    10-27-15/h5-6,12-13,15-16
    ,18,21-23H,2-4,7-10H2,1H3
    /t12-,13-,18-/m1/s1;
    HSPYNMFOCRTYFY-SNUQEOBHSA-N    		 CS(=O)(=O)c1ccc(c(c1OCCC2OCCO2)Cl)C(C3C(
    CCCC3O)O)O; C[S](=O)(=O)c1ccc([CH](O)C2[
    CH](O)CCC[CH]2O)c(Cl)c1OCCC3OCCO3; CS(=O
    )(=O)c1ccc(c(c1OCCC2OCCO2)Cl)[C@H](C3[C@
    @H](CCC[C@H]3O)O)O; C[S](=O)(=O)c1ccc([C
    @@H](O)C2[C@H](O)CCC[C@H]2O)c(Cl)c1OCCC3
    OCCO3    		 (1R,3R)-2-[(S)-[2-chloranyl-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonyl-phenyl]-oxidanyl-methyl]cyclohexane-1,3-diol
    11938
    9P6    		 4 C25 H32 N4 O3 S InChI=1S/C25H32N4O3S/c1-2
    5(2,3)29-23(18-5-7-20(31-
    4)8-6-18)21(15-27-29)24-2
    8-19(16-33-24)13-22(30)26
    -14-17-9-11-32-12-10-17/h
    5-8,15-17H,9-14H2,1-4H3,(
    H,26,30);
    SRKLUIJNVCRLFZ-UHFFFAOYSA-N    		 CC(C)(C)n1c(c(cn1)c2nc(cs2)CC(=O)NCC3CCO
    CC3)c4ccc(cc4)OC; COc1ccc(cc1)c2n(ncc2c3
    scc(CC(=O)NCC4CCOCC4)n3)C(C)(C)C    		 2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide
    11939
    9P7
    CHEMBL4068062    		 10 C20 H20 N4 InChI=1S/C20H20N4/c1-14-1
    0-15(2-5-18(14)12-21)8-9-
    23-13-16-3-4-17-6-7-20(22
    )24-19(17)11-16/h2-7,10-1
    1,23H,8-9,13H2,1H3,(H2,22
    ,24);
    OFELXUWNGBXCPK-UHFFFAOYSA-N    		 c31nc(ccc1ccc(CNCCc2cc(c(C#N)cc2)C)c3)N;
    Cc1cc(CCNCc2ccc3ccc(N)nc3c2)ccc1C#N; Cc
    1cc(ccc1C#N)CCNCc2ccc3ccc(nc3c2)N    		 4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile
    11940
    9P8    		 1 C27 H40 N4 O16 InChI=1S/C27H40N4O16/c32-
    6-13-16(35)19(38)20(39)26
    (44-13)47-24-18(37)15(8-3
    4)45-27(22(24)41)46-23-17
    (36)14(7-33)43-25(21(23)4
    0)31-5-12(29-30-31)10-42-
    9-11-3-1-2-4-28-11/h1-5,1
    3-27,32-41H,6-10H2/t13-,1
    4-,15-,16-,17-,18-,19+,20
    -,21-,22-,23+,24+,25-,26+
    ,27+/m1/s1;
    GZCRLDXRIWVPBY-FLQYNTDFSA-N    		 c1ccnc(c1)COCc2cn(nn2)C3C(C(C(C(O3)CO)O)
    OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)
    O)O)O; OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C
    @@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO
    )O[C@H]([C@@H]3O)n4cc(COCc5ccccn5)nn4)[C
    @@H]2O)[C@H](O)[C@@H](O)[C@@H]1O; c1ccnc
    (c1)COCc2cn(nn2)[C@H]3[C@@H]([C@H]([C@@H
    ]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@
    H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@
    @H]([C@H](O5)CO)O)O)O)O)O; OC[CH]1O[CH](
    O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)
    [CH](CO)O[CH]([CH]3O)n4cc(COCc5ccccn5)nn
    4)[CH]2O)[CH](O)[CH](O)[CH]1O    		 (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(pyridin-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
    11941
    9P9    		 1 C22 H28 F N4 O13 P InChI=1S/C22H28FN4O13P/c1
    -9-3-11-12(4-10(9)2)27(15
    (30)5-22(36,8-23)20(33)34
    )16-18(24-21(35)25-19(16)
    32)26(11)6-13(28)17(31)14
    (29)7-40-41(37,38)39/h3-4
    ,13-14,17,28-29,31,36H,5-
    8H2,1-2H3,(H,33,34)(H2,37
    ,38,39)(H2,24,25,32,35)/t
    13-,14+,17-,22+/m0/s1;
    OPWYTCBSKCFWKS-TYGMBGIGSA-N    		 Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O
    )(O)=O)C3=C(N(C(=O)C[C@@](O)(CF)C(O)=O)c
    2cc1C)C(=O)NC(=O)N3; Cc1cc2c(cc1C)N(C3=C
    (N2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC3=O)
    C(=O)CC(CF)(C(=O)O)O; Cc1cc2N(C[CH](O)[C
    H](O)[CH](O)CO[P](O)(O)=O)C3=C(N(C(=O)C[
    C](O)(CF)C(O)=O)c2cc1C)C(=O)NC(=O)N3; Cc
    1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H
    ](COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(=O)C[C
    @@](CF)(C(=O)O)O; OP(=O)(O)OCC(O)C(C(CN2
    c1cc(C)c(C)cc1N(C(=O)CC(C(O)=O)(O)CF)C3=
    C2NC(NC3=O)=O)O)O    		 1-{5-[(3S)-3-carboxy-4-fluoro-3-hydroxybutanoyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-1-deoxy-5-O-phosphono-D-ribitol
    11942
    9PA
    ZINC000095921000    		 1 C20 H30 N2 O5 InChI=1S/C20H30N2O5/c1-13
    (2)9-14(11-22-17(23)5-3-4
    -8-21)10-15-6-7-16-19(27-
    12-26-16)18(15)20(24)25/h
    6-7,13-14H,3-5,8-12,21H2,
    1-2H3,(H,22,23)(H,24,25)/
    t14-/m0/s1;
    PPUJEZUKUJTCNK-AWEZNQCLSA-N    		 CC(C)C[C@H](CNC(=O)CCCCN)Cc1ccc2OCOc2c1C
    (O)=O; O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CN
    C(=O)CCCCN; CC(C)CC(Cc1ccc2c(c1C(=O)O)OC
    O2)CNC(=O)CCCCN; CC(C)C[CH](CNC(=O)CCCCN
    )Cc1ccc2OCOc2c1C(O)=O; CC(C)C[C@@H](Cc1c
    cc2c(c1C(=O)O)OCO2)CNC(=O)CCCCN    		 5-[(2S)-2-{[(5-aminopentanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid
    11943
    9PB    		 1 C32 H43 N3 O16 InChI=1S/C32H43N3O16/c36-
    9-18-21(39)24(42)25(43)31
    (48-18)51-29-23(41)20(11-
    38)49-32(27(29)45)50-28-2
    2(40)19(10-37)47-30(26(28
    )44)35-8-17(33-34-35)13-4
    6-12-14-5-6-15-3-1-2-4-16
    (15)7-14/h1-8,18-32,36-45
    H,9-13H2/t18-,19-,20-,21-
    ,22-,23-,24+,25-,26-,27-,
    28+,29+,30-,31+,32+/m1/s1;
    INTPLNBRTDNBOM-DGUZUYFASA-N    		 c1ccc2cc(ccc2c1)COCc3cn(nn3)C4C(C(C(C(O4
    )CO)O)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)C
    O)O)O)O)O)O; OC[CH]1O[CH](O[CH]2[CH](O)[
    CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH](
    [CH]3O)n4cc(COCc5ccc6ccccc6c5)nn4)[CH]2O
    )[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@@H](O
    [C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[
    C@H](O)[C@@H](CO)O[C@H]([C@@H]3O)n4cc(CO
    Cc5ccc6ccccc6c5)nn4)[C@@H]2O)[C@H](O)[C@
    @H](O)[C@@H]1O; c1ccc2cc(ccc2c1)COCc3cn(
    nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C
    O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)
    CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6
    )CO)O)O)O)O)O    		 (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-(naphthalen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
    11944
    9PC
    CHEMBL511201
    ZINC000040878032    		 2 C14 H8 Cl F2 N3 O2 S InChI=1S/C14H8ClF2N3O2S/c
    15-6-3-8-14(19-4-6)23-10(
    20-8)5-22-9-2-1-7(16)11(1
    2(9)17)13(18)21/h1-4H,5H2
    ,(H2,18,21);
    INYJNSBDHOVLAH-UHFFFAOYSA-N    		 NC(=O)c1c(F)ccc(OCc2sc3ncc(Cl)cc3n2)c1F;
    Fc3ccc(OCc1nc2cc(Cl)cnc2s1)c(F)c3C(=O)N
    ; c1cc(c(c(c1OCc2nc3cc(cnc3s2)Cl)F)C(=O)
    N)F    		 3-[(6-chloro[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzamide;
    PC190723
    11945
    9PD    		 3 C14 H31 O P InChI=1S/C14H31OP/c1-4-5-
    6-7-8-9-10-11-12-13-14-16
    (2,3)15/h4-14H2,1-3H3;
    SIDULKZCBGMXJL-UHFFFAOYSA-N    		 CCCCCCCCCCCC[P](C)(C)=O; CCCCCCCCCCCCP(=
    O)(C)C    		 Dodecyldimethylphosphine oxide;
    APO-12
    11946
    9PE
    ZINC000058626859    		 0 C30 H60 N O8 P InChI=1S/C30H60NO8P/c1-3-
    5-7-9-10-11-12-13-14-15-1
    6-17-18-19-21-23-30(33)39
    -28(27-38-40(34,35)37-25-
    24-31)26-36-29(32)22-20-8
    -6-4-2/h28H,3-27,31H2,1-2
    H3,(H,34,35)/t28-/m1/s1;
    RWBMCOYSJCETON-MUUNZHRXSA-N    		 O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(
    OCCN)O)CCCCCC; CCCCCCCCCCCCCCCCCC(=O)O[C
    H](COC(=O)CCCCCC)CO[P](O)(=O)OCCN; CCCCC
    CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO
    [P@@](=O)(O)OCCN; CCCCCCCCCCCCCCCCCC(=O)
    OC(COC(=O)CCCCCC)COP(=O)(O)OCCN; CCCCCCC
    CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P
    @](O)(=O)OCCN    		 (1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate;
    3-SN-PHOSPHATIDYLETHANOLAMINE
    11947
    9PF    		 1 C19 H26 F N4 O10 P InChI=1S/C19H26FN4O10P/c1
    -8-3-10-11(4-9(8)2)24(14(
    27)5-20)15-17(21-19(30)22
    -18(15)29)23(10)6-12(25)1
    6(28)13(26)7-34-35(31,32)
    33/h3-4,12-14,16,25-28H,5
    -7H2,1-2H3,(H2,31,32,33)(
    H2,21,22,29,30)/t12-,13+,
    14-,16-/m0/s1;
    OZHHWIFDZLGTFX-FQLMCAECSA-N    		 Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)O
    )O)O)O)NC(=O)NC3=O)C(CF)O; Cc1cc2c(cc1C)
    N(C(O)CF)C3=C(N2CC(C(O)C(COP(O)(O)=O)O)O
    )NC(NC3=O)=O; Cc1cc2N(C[CH](O)[CH](O)[CH
    ](O)CO[P](O)(O)=O)C3=C(N([CH](O)CF)c2cc1
    C)C(=O)NC(=O)N3; Cc1cc2c(cc1C)N(C3=C(N2C
    [C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N
    C(=O)NC3=O)[C@H](CF)O; Cc1cc2N(C[C@H](O)
    [C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N([C@
    @H](O)CF)c2cc1C)C(=O)NC(=O)N3    		 1-deoxy-1-{5-[(1S)-2-fluoro-1-hydroxyethyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-5-O-phosphono-D-ribitol
    11948
    9PG
    CHEMBL471489
    ZINC000004282287    		 7 C12 H15 N O8 InChI=1S/C12H15NO8/c14-5-
    8-9(15)10(16)11(17)12(21-
    8)20-7-3-1-6(2-4-7)13(18)
    19/h1-4,8-12,14-17H,5H2/t
    8-,9+,10+,11-,12+/m1/s1;
    IFBHRQDFSNCLOZ-IIRVCBMXSA-N    		 C(C1OC(C(C(C1O)O)O)Oc2ccc([N+]([O-])=O)c
    c2)O; c1cc(ccc1[N+](=O)[O-])O[C@@H]2[C@@
    H]([C@H]([C@H]([C@H](O2)CO)O)O)O; c1cc(c
    cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O;
    OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH
    ](O)[CH](O)[CH]1O; OC[C@H]1O[C@H](Oc2ccc
    (cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]
    1O    		 4-nitrophenyl alpha-D-galactopyranoside;
    4-nitrophenyl alpha-D-galactoside;
    4-nitrophenyl D-galactoside;
    4-nitrophenyl galactoside
    11949
    9PH    		 1 C28 H41 N3 O16 InChI=1S/C28H41N3O16/c32-
    7-14-17(35)20(38)21(39)27
    (44-14)47-25-19(37)16(9-3
    4)45-28(23(25)41)46-24-18
    (36)15(8-33)43-26(22(24)4
    0)31-6-13(29-30-31)11-42-
    10-12-4-2-1-3-5-12/h1-6,1
    4-28,32-41H,7-11H2/t14-,1
    5-,16-,17-,18-,19-,20+,21
    -,22-,23-,24+,25+,26-,27+
    ,28+/m1/s1;
    CUNJJKLJJLQYMH-ZJLPYKFYSA-N    		 OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](
    O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(C
    OCc5ccccc5)nn4)[CH]2O)[CH](O)[CH](O)[CH]
    1O; OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H
    ](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[
    C@H]([C@@H]3O)n4cc(COCc5ccccc5)nn4)[C@@H
    ]2O)[C@H](O)[C@@H](O)[C@@H]1O; c1ccc(cc1
    )COCc2cn(nn2)C3C(C(C(C(O3)CO)O)OC4C(C(C(
    C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O; c1
    ccc(cc1)COCc2cn(nn2)[C@H]3[C@@H]([C@H]([
    C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H](
    [C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]
    ([C@@H]([C@H](O5)CO)O)O)O)O)O    		 (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(phenylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
    11950
    9PI    		 5 H11 O28 P9 InChI=1S/H11O28P9/c1-29(2
    ,3)21-31(7,8)23-33(11,12)
    25-35(15,16)27-37(19,20)2
    8-36(17,18)26-34(13,14)24
    -32(9,10)22-30(4,5)6/h(H,
    7,8)(H,9,10)(H,11,12)(H,1
    3,14)(H,15,16)(H,17,18)(H
    ,19,20)(H2,1,2,3)(H2,4,5,
    6);
    CGJFWWJXTCZYEB-UHFFFAOYSA-N    		 OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=
    O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O
    )O; O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P
    ](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O
    )O[P](O)(=O)O[P](O)(O)=O    		 bis[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl] hydrogen phosphate
    11951
    9PJ    		 1 C22 H15 F7 N4 O3 InChI=1S/C22H15F7N4O3/c1-
    9-12(6-30)3-11(18(24)25)5
    -15(9)36-16-17(22(28,29)2
    1(26)27)31-8-33(20(16)35)
    7-13-4-14(23)19(34)32-10(
    13)2/h3-5,8,13,18,21H,7H2
    ,1-2H3/t13-/m0/s1;
    YVSVCEXZEPOJHL-ZDUSSCGKSA-N    		 CC1=NC(=O)C(=C[C@H]1CN2C=NC(=C(Oc3cc(cc(
    C#N)c3C)C(F)F)C2=O)C(F)(F)C(F)F)F; FC(F)
    C(F)(F)C=1N=CN(CC2C=C(F)C(=O)N=C2C)C(=O)
    C=1Oc1cc(cc(C#N)c1C)C(F)F; Cc1c(cc(cc1OC
    2=C(N=CN(C2=O)CC3C=C(C(=O)N=C3C)F)C(C(F)
    F)(F)F)C(F)F)C#N; CC1=NC(=O)C(=C[CH]1CN2
    C=NC(=C(Oc3cc(cc(C#N)c3C)C(F)F)C2=O)C(F)
    (F)C(F)F)F    		 5-(difluoromethyl)-3-{[1-{[(3S)-5-fluoro-2-methyl-6-oxo-3,6-dihydropyridin-3-yl]methyl}-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl]oxy}-2-methylbenzonitrile
    11952
    9PK    		 1 C26 H39 N3 O16 S InChI=1S/C26H39N3O16S/c30
    -5-12-15(33)18(36)19(37)2
    5(42-12)45-23-17(35)14(7-
    32)43-26(21(23)39)44-22-1
    6(34)13(6-31)41-24(20(22)
    38)29-4-10(27-28-29)8-40-
    9-11-2-1-3-46-11/h1-4,12-
    26,30-39H,5-9H2/t12-,13-,
    14-,15-,16-,17-,18+,19-,2
    0-,21-,22+,23+,24-,25+,26
    +/m1/s1;
    PCTXRGORDHBRNF-KACUVCQDSA-N    		 OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](
    O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(C
    OCc5sccc5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1
    O; c1cc(sc1)COCc2cn(nn2)[C@H]3[C@@H]([C@
    H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C
    @H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([
    C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O; OC[C@
    H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@
    @H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H]([C@@
    H]3O)n4cc(COCc5sccc5)nn4)[C@@H]2O)[C@H](
    O)[C@@H](O)[C@@H]1O; c1cc(sc1)COCc2cn(nn
    2)C3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O
    C5C(C(C(C(O5)CO)O)O)O)O)O    		 (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(thiophen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
    11953
    9PL
    CHEMBL550
    DB01085
    ZINC000000075008    		 18 C11 H16 N2 O2 InChI=1S/C11H16N2O2/c1-3-
    10-8(6-15-11(10)14)4-9-5-
    12-7-13(9)2/h5,7-8,10H,3-
    4,6H2,1-2H3/t8-,10-/m0/s1;
    QCHFTSOMWOSFHM-WPRPVWTQSA-N    		 CC[CH]1[CH](COC1=O)Cc2cncn2C; CC[C@H]1[C
    @H](COC1=O)Cc2cncn2C; CCC1C(COC1=O)Cc2cn
    cn2C; O=C2OCC(Cc1n(cnc1)C)C2CC    		 (3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one;
    PILOCARPINE
    11954
    9PM
    CHEMBL4089246    		 4 C19 H17 Cl N4 InChI=1S/C19H17ClN4/c20-1
    7-9-13(1-4-16(17)11-21)7-
    8-23-12-14-2-3-15-5-6-19(
    22)24-18(15)10-14/h1-6,9-
    10,23H,7-8,12H2,(H2,22,24
    );
    KZMLSFIKJMMRRD-UHFFFAOYSA-N    		 N#Cc1ccc(cc1Cl)CCNCc2cc3c(cc2)ccc(N)n3;
    c1cc(cc2c1ccc(n2)N)CNCCc3ccc(c(c3)Cl)C#N
    ; Nc1ccc2ccc(CNCCc3ccc(C#N)c(Cl)c3)cc2n1    		 4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-chlorobenzonitrile
    11955
    9PN    		 1 C28 H43 N4 O15 InChI=1S/C28H43N4O15/c33-
    10-14-17(36)20(39)21(40)2
    7(44-14)47-25-19(38)16(12
    -35)45-28(23(25)42)46-24-
    18(37)15(11-34)43-26(22(2
    4)41)32-9-13(29-30-32)5-4
    -8-31-6-2-1-3-7-31/h1-3,6
    -7,9,14-28,33-42H,4-5,8,1
    0-12H2/q+1/t14-,15-,16-,1
    7-,18-,19-,20+,21-,22-,23
    -,24+,25+,26-,27+,28+/m1/
    s1;
    KBNJHYMTJQZFJJ-ZJLPYKFYSA-N    		 c1cc[n+](cc1)CCCc2cn(nn2)C3C(C(C(C(O3)CO
    )O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O
    )O)O)O)O; OC[C@H]1O[C@@H](O[C@H]2[C@H](O
    )[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H]
    (CO)O[C@H]([C@@H]3O)n4cc(CCC[n+]5ccccc5)
    nn4)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O;
    OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](
    O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(C
    CC[n+]5ccccc5)nn4)[CH]2O)[CH](O)[CH](O)[
    CH]1O; c1cc[n+](cc1)CCCc2cn(nn2)[C@H]3[C
    @@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[
    C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5
    [C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)
    O    		 (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-pyridin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
    11956
    9PO
    CHEMBL3278446
    ZINC000000967324    		 3 C5 H5 N O InChI=1S/C5H5NO/c7-6-4-2-
    1-3-5-6/h1-5H;
    ILVXOBCQQYKLDS-UHFFFAOYSA-N    		 [O-][n+]1ccccc1; c1cc[n+](cc1)[O-] PYRIDINE-N-OXIDE
    11957
    9PP
    DB02222    		 12 C9 H13 N6 O4 P InChI=1S/C9H15N6O4P/c1-5(
    19-4-20(16,17)18)2-15-3-1
    2-6-7(10)13-9(11)14-8(6)1
    5/h3,5H,2,4H2,1H3,(H2,16,
    17,18)(H4,10,11,13,14)/p-
    2/t5-/m0/s1;
    LWEKFDHXJHJYGB-YFKPBYRVSA-L    		 C[C@@H](Cn1cnc2c1nc(nc2N)N)OCP(=O)([O-])
    [O-]; [O-]P([O-])(=O)COC(C)Cn1c2nc(nc(c2
    nc1)N)N; CC(Cn1cnc2c1nc(nc2N)N)OCP(=O)([
    O-])[O-]; C[CH](Cn1cnc2c(N)nc(N)nc12)OC[
    P]([O-])([O-])=O; C[C@@H](Cn1cnc2c(N)nc(
    N)nc12)OC[P]([O-])([O-])=O    		 2,6-DIAMINO-(S)-9-[2-(PHOSPHONOMETHOXY)PROPYL]PURINE
    11958
    9PQ
    CHEMBL2035655
    ZINC000084724429    		 1 C24 H26 N2 O3 InChI=1S/C24H26N2O3/c27-1
    7-21-10-5-18-3-1-2-4-22(1
    8)23(21)19-6-8-20(9-7-19)
    24(28)25-11-12-26-13-15-2
    9-16-14-26/h1-10,27H,11-1
    7H2,(H,25,28);
    QFHPEAOPPKNNMS-UHFFFAOYSA-N    		 c1ccc2c(c1)ccc(c2c3ccc(cc3)C(=O)NCCN4CCO
    CC4)CO; O=C(NCCN1CCOCC1)c4ccc(c3c2ccccc2
    ccc3CO)cc4; OCc1ccc2ccccc2c1c3ccc(cc3)C(
    =O)NCCN4CCOCC4    		 4-[2-(hydroxymethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide
    11959
    9PR
    CHEMBL1230685
    ZINC000019413552    		 0 C6 H12 N2 O InChI=1S/C6H12N2O/c1-7-6(
    9)5-3-2-4-8-5/h5,8H,2-4H2
    ,1H3,(H,7,9)/t5-/m0/s1;
    URHXQSTYLJNJMT-YFKPBYRVSA-N    		 O=C(NC)C1NCCC1; CNC(=O)C1CCCN1; CNC(=O)[
    CH]1CCCN1; CNC(=O)[C@@H]1CCCN1    		 N-methyl-L-prolinamide
    11960
    9PS
    CHEMBL474527
    ZINC000033962676    		 2 C18 H14 O2 InChI=1S/C18H14O2/c19-17-
    10-8-14(12-18(17)20)6-5-1
    3-7-9-15-3-1-2-4-16(15)11
    -13/h1-12,19-20H/b6-5+;
    VBDICJKWECPUIF-AATRIKPKSA-N    		 c1ccc2cc(ccc2c1)C=Cc3ccc(c(c3)O)O; Oc1cc
    c(C=Cc2ccc3ccccc3c2)cc1O; c1ccc2cc(ccc2c
    1)/C=C/c3ccc(c(c3)O)O; Oc1ccc(\C=C\c2ccc
    3ccccc3c2)cc1O    		 4-[(~{E})-2-naphthalen-2-ylethenyl]benzene-1,2-diol
    11961
    9PT    		 1 C32 H45 N4 O15 InChI=1S/C32H45N4O15/c37-
    12-18-21(40)24(43)25(44)3
    1(48-18)51-29-23(42)20(14
    -39)49-32(27(29)46)50-28-
    22(41)19(13-38)47-30(26(2
    8)45)36-11-16(33-34-36)7-
    4-10-35-9-3-6-15-5-1-2-8-
    17(15)35/h1-3,5-6,8-9,11,
    18-32,37-46H,4,7,10,12-14
    H2/q+1/t18-,19-,20-,21-,2
    2-,23-,24+,25-,26-,27-,28
    +,29+,30-,31+,32+/m1/s1;
    ZDLMHTZQWQBSDO-DGUZUYFASA-N    		 OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](
    O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(C
    CC[n+]5cccc6ccccc56)nn4)[CH]2O)[CH](O)[C
    H](O)[CH]1O; c1ccc2c(c1)ccc[n+]2CCCc3cn(
    nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C
    O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)
    CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6
    )CO)O)O)O)O)O; OC[C@H]1O[C@@H](O[C@H]2[C
    @H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[
    C@@H](CO)O[C@H]([C@@H]3O)n4cc(CCC[n+]5cc
    cc6ccccc56)nn4)[C@@H]2O)[C@H](O)[C@@H](O
    )[C@@H]1O; c1ccc2c(c1)ccc[n+]2CCCc3cn(nn
    3)C4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O
    C6C(C(C(C(O6)CO)O)O)O)O)O    		 (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-quinolin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
    11962
    9PV    		 1 C11 H15 N2 O7 P S InChI=1S/C11H15N2O7PS/c1-
    6-10(14)8(3-13-9(5-22)11(
    15)16)7(2-12-6)4-20-21(17
    ,18)19/h2-3,9,14,22H,4-5H
    2,1H3,(H,15,16)(H2,17,18,
    19)/b13-3+/t9-/m1/s1;
    NUTWYOJHALJXFM-RZTFRGLUSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CS)C(=O)O)
    O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H](C
    S)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(C=N[C
    @H](CS)C(O)=O)c1O; Cc1ncc(CO[P](O)(O)=O)
    c(C=N[CH](CS)C(O)=O)c1O    		 (2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-propanoic acid
    11963
    9PW    		 1 C28 H41 N4 O18 InChI=1S/C28H41N4O18/c33-
    6-14-17(36)20(39)21(40)27
    (47-14)50-25-19(38)16(8-3
    5)48-28(23(25)42)49-24-18
    (37)15(7-34)46-26(22(24)4
    1)31-5-12(29-30-31)10-45-
    9-11-1-3-13(4-2-11)32(43)
    44/h1-5,14-28,33-42H,6-10
    H2,(H,43,44)/q+1/t14-,15-
    ,16-,17-,18-,19-,20+,21-,
    22-,23-,24+,25+,26-,27+,2
    8+/m1/s1;
    ZVBWPZDXYFMQRY-ZJLPYKFYSA-N    		 OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](
    O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(C
    OCc5ccc(cc5)[N+](O)=O)nn4)[CH]2O)[CH](O)
    [CH](O)[CH]1O; c1cc(ccc1COCc2cn(nn2)C3C(
    C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5C(C(
    C(C(O5)CO)O)O)O)O)O)[N+](=O)O; c1cc(ccc1
    COCc2cn(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C
    @H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([
    C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H](
    [C@H](O5)CO)O)O)O)O)O)[N+](=O)O; OC[C@H]
    1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H
    ](O[C@H]3[C@H](O)[C@@H](CO)O[C@H]([C@@H]
    3O)n4cc(COCc5ccc(cc5)[N+](O)=O)nn4)[C@@H
    ]2O)[C@H](O)[C@@H](O)[C@@H]1O    		 [4-[[1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxymethyl]phenyl]-oxidanyl-oxidanylidene-azanium
    11964
    9PX    		 1 C19 H25 N4 O13 P InChI=1S/C19H25N4O13P/c1-
    8-4-10-11(5-9(8)2)23(6-12
    (24)14(26)13(25)7-34-37(3
    0,31)32)15-19(22-10,36-35
    -18(29)33-3)16(27)21-17(2
    8)20-15/h4-5,12-14,22,24-
    26H,6-7H2,1-3H3,(H,21,27,
    28)(H2,30,31,32)/t12-,13+
    ,14-,19-/m0/s1;
    BKTAMFVARSDVLC-LJPSSGMGSA-N    		 COC(=O)OO[C@@]12Nc3cc(C)c(C)cc3N(C[C@H](
    O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C1=NC(=O
    )NC2=O; Cc1cc3c(cc1C)N(C=2C(C(=O)NC(N=2)
    =O)(N3)OOC(=O)OC)CC(C(C(O)COP(O)(=O)O)O)
    O; Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(
    N2)OOC(=O)OC)C[C@@H]([C@@H]([C@@H](COP(=
    O)(O)O)O)O)O; Cc1cc2c(cc1C)N(C3=NC(=O)NC
    (=O)C3(N2)OOC(=O)OC)CC(C(C(COP(=O)(O)O)O
    )O)O; COC(=O)OO[C]12Nc3cc(C)c(C)cc3N(C[C
    H](O)[CH](O)[CH](O)CO[P](O)(O)=O)C1=NC(=
    O)NC2=O    		 1-deoxy-1-[(4aS)-4a-[(methoxycarbonyl)peroxy]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol
    11965
    9PY
    ZINC000213028285    		 5 C8 H12 O6 InChI=1S/C8H12O6/c1-3-5(1
    0)6(11)4(9)2-8(3,14)7(12)
    13/h3-4,6,9,11,14H,2H2,1H
    3,(H,12,13)/t3-,4+,6-,8+/
    m0/s1;
    YHBCRPWBCJOXAZ-MIZGGHSWSA-N    		 O=C1C(C(O)(C(=O)O)CC(O)C1O)C; C[CH]1C(=O
    )[CH](O)[CH](O)C[C]1(O)C(O)=O; C[C@H]1C(
    =O)[C@@H](O)[C@H](O)C[C@]1(O)C(O)=O; CC1
    C(=O)C(C(CC1(C(=O)O)O)O)O; C[C@H]1C(=O)[
    C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O    		 (2R)-2-METHYL-3-DEHYDROQUINIC ACID
    11966
    9Q0    		 1 C25 H30 N5 O11 P InChI=1S/C25H28N5O11P/c1-
    12-8-15-16(9-13(12)2)30(2
    5(37,23(26)35)14-6-4-3-5-
    7-14)19-21(27-24(36)28-22
    (19)34)29(15)10-17(31)20(
    33)18(32)11-41-42(38,39)4
    0/h3-9,17-18,20,31-33,37H
    ,10-11H2,1-2H3,(H4-,26,28
    ,34,35,36,38,39,40)/p+2/t
    17-,18+,20-,25-/m0/s1;
    RQJITHUTOAFSKP-NOEFBULQSA-P    		 Cc1cc2c(cc1C)[n+](c3c([n+]2CC(C(C(COP(=O
    )(O)O)O)O)O)NC(=O)NC3=O)C(c4ccccc4)(C(=O
    )N)O; Cc1cc2c(cc1C)[n+](c3C(=O)NC(=O)Nc3
    [n+]2C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O
    )=O)[C@@](O)(C(N)=O)c4ccccc4; C4(c2c([n+
    ](c1cc(c(cc1[n+]2C(c3ccccc3)(C(=O)N)O)C)
    C)CC(C(C(O)COP(O)(O)=O)O)O)NC(N4)=O)=O;
    Cc1cc2c(cc1C)[n+](c3C(=O)NC(=O)Nc3[n+]2C
    [CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)[C](O
    )(C(N)=O)c4ccccc4; Cc1cc2c(cc1C)[n+](c3c
    ([n+]2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)
    O)O)O)NC(=O)NC3=O)[C@](c4ccccc4)(C(=O)N)
    O    		 1-{5-[(1S)-2-amino-1-hydroxy-2-oxo-1-phenylethyl]-7,8-dimethyl-2,4-dioxo-1,2,3,4-tetrahydrobenzo[g]pteridine-5,10-diium-10-yl}-1-deoxy-5-O-phosphono-D-ribitol
    11967
    9Q5    		 1 C30 H30 F3 N3 O11 S InChI=1S/C30H30F3N3O11S/c
    31-14-3-1-2-12(6-14)17-8-
    36(35-34-17)22-23(39)19(9
    -37)46-29(25(22)41)48-30-
    26(42)27(24(40)20(10-38)4
    7-30)44-11-13-7-15-18(45-
    28(13)43)5-4-16(32)21(15)
    33/h1-8,19-20,22-27,29-30
    ,37-42H,9-11H2/t19-,20-,2
    2+,23+,24+,25-,26-,27+,29
    +,30+/m1/s1;
    GCZYLGQPCXFNES-NFWFBJQFSA-N    		 OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH](
    [CH]2O)n3cc(nn3)c4cccc(F)c4)[CH](O)[CH](
    OCC5=Cc6c(F)c(F)ccc6OC5=O)[CH]1O; c1cc(c
    c(c1)F)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]
    ([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H
    ](O4)CO)O)OCC5=Cc6c(ccc(c6F)F)OC5=O)O)CO
    )O; c1cc(cc(c1)F)c2cn(nn2)C3C(C(OC(C3O)S
    C4C(C(C(C(O4)CO)O)OCC5=Cc6c(ccc(c6F)F)OC
    5=O)O)CO)O; OC[C@H]1O[C@@H](S[C@@H]2O[C@
    H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4
    cccc(F)c4)[C@H](O)[C@@H](OCC5=Cc6c(F)c(F
    )ccc6OC5=O)[C@H]1O
    11968
    9Q6    		 2 C17 H23 N4 O10 P InChI=1S/C17H23N4O10P/c1-
    7-3-9-10(4-8(7)2)21(14-17
    (27,20-9)15(25)19-16(26)1
    8-14)5-11(22)13(24)12(23)
    6-31-32(28,29)30/h3-4,11-
    13,20,22-24,27H,5-6H2,1-2
    H3,(H,19,25,26)(H2,28,29,
    30)/t11-,12+,13-,17-/m0/s
    1;
    XVRDTKNEVFQDDQ-LKQDWFRTSA-N    		 Cc1cc2N[C@@]3(O)C(=O)NC(=O)N=C3N(C[C@H](
    O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C;
    Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2)
    O)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)
    O; Cc1cc2N[C]3(O)C(=O)NC(=O)N=C3N(C[CH](
    O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C; Cc
    1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2)O)CC(C
    (C(COP(=O)(O)O)O)O)O; Cc1cc3c(cc1C)N(C=2
    C(C(=O)NC(N=2)=O)(O)N3)CC(C(C(O)COP(O)(O
    )=O)O)O    		 1-deoxy-1-[(4aS)-4a-hydroxy-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol
    11969
    9Q8    		 6 C3 H3 O6 Ru InChI=1S/3CO.3H2O.Ru/c3*1
    -2;;;;/h;;;3*1H2;/q3*+1;;
    ;;+3/p-3;
    CSTVJYAZRLCYQF-UHFFFAOYSA-K    		 C(#[O+])[Ru](C#[O+])(C#[O+])(O)(O)O; O[R
    u](O)(O)(C#[O+])(C#[O+])C#[O+]    		 tris(oxidaniumylidynemethyl)-tris(oxidanyl)ruthenium
    11970
    9Q9
    CHEMBL4580164    		 2 C17 H23 F N6 O2 InChI=1S/C17H23FN6O2/c1-1
    0(16(26)23-7-6-11(18)9-23
    )20-17-21-14-13(15(25)22-
    17)8-19-24(14)12-4-2-3-5-
    12/h8,10-12H,2-7,9H2,1H3,
    (H2,20,21,22,25)/t10-,11+
    /m1/s1;
    HOQGZKUBNCAZBE-MNOVXSKESA-N    		 C[C@H](C(=O)N1CC[C@@H](C1)F)NC2=Nc3c(cnn
    3C4CCCC4)C(=O)N2; C=1(NC(c3c(N=1)n(C2CCC
    C2)nc3)=O)NC(C(=O)N4CCC(F)C4)C; C[C@@H](
    NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC[C
    @H](F)C4; CC(C(=O)N1CCC(C1)F)NC2=Nc3c(cn
    n3C4CCCC4)C(=O)N2; C[CH](NC1=Nc2n(ncc2C(
    =O)N1)C3CCCC3)C(=O)N4CC[CH](F)C4    		 1-cyclopentyl-6-({(2R)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl}amino)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one;
    1-cyclopentyl-6-(((R)-1-((S)-3-fluoropyrrolidin-1-yl)-1-oxopropan-2-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
    11971
    9QA
    CHEMBL4867215
    ZINC000012187083    		 2 C23 H24 Cl N3 O3 InChI=1S/C23H24ClN3O3/c24
    -18-7-8-19-20(14-18)25-16
    -27(22(19)29)15-23(30)10-
    12-26(13-11-23)21(28)9-6-
    17-4-2-1-3-5-17/h1-5,7-8,
    14,16,30H,6,9-13,15H2;
    CITWIBXKKHFDFM-UHFFFAOYSA-N    		 OC1(CCN(CC1)C(=O)CCc2ccccc2)CN3C=Nc4cc(C
    l)ccc4C3=O; c1ccc(cc1)CCC(=O)N2CCC(CC2)(
    CN3C=Nc4cc(ccc4C3=O)Cl)O; c1ccc(cc1)CCC(
    N2CCC(CC2)(CN4C=Nc3cc(Cl)ccc3C4=O)O)=O    		 7-chloro-3-{[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl}quinazolin-4(3H)-one
    11972
    9QB    		 2 C3 H4 Cl O5 Ru InChI=1S/3CO.ClH.2H2O.Ru/
    c3*1-2;;;;/h;;;1H;2*1H2;/
    q3*+1;;;;+3/p-1;
    DTTSLSCOLQLXGC-UHFFFAOYSA-M    		 C(#[O+])[Ru](C#[O+])(C#[O+])([OH2+])([OH
    2+])Cl; [OH2+][Ru]([OH2+])(Cl)(C#[O+])(C
    #[O+])C#[O+]    		 chloranyl-bis(oxidaniumyl)-tris(oxidaniumylidynemethyl)ruthenium
    11973
    9QD
    CHEMBL4548694    		 2 C32 H42 N6 O4 InChI=1S/C32H42N6O4/c1-24
    (25-6-4-3-5-7-25)20-30(40
    )37-14-11-32(42,12-15-37)
    22-38-23-33-28-21-26(8-9-
    27(28)31(38)41)34-29(39)1
    0-13-36-18-16-35(2)17-19-
    36/h3-9,21,23-24,42H,10-2
    0,22H2,1-2H3,(H,34,39)/t2
    4-/m1/s1;
    QLBYDWATOPNXBG-XMMPIXPASA-N    		 C[C@H](CC(=O)N1CCC(CC1)(CN2C=Nc3cc(ccc3C
    2=O)NC(=O)CCN4CCN(CC4)C)O)c5ccccc5; N4(C
    CC(CN2C=Nc3cc(NC(=O)CCN1CCN(C)CC1)ccc3C2
    =O)(CC4)O)C(=O)CC(c5ccccc5)C; C[CH](CC(=
    O)N1CCC(O)(CC1)CN2C=Nc3cc(NC(=O)CCN4CCN(
    C)CC4)ccc3C2=O)c5ccccc5; CC(CC(=O)N1CCC(
    CC1)(CN2C=Nc3cc(ccc3C2=O)NC(=O)CCN4CCN(C
    C4)C)O)c5ccccc5; C[C@H](CC(=O)N1CCC(O)(C
    C1)CN2C=Nc3cc(NC(=O)CCN4CCN(C)CC4)ccc3C2
    =O)c5ccccc5    		 N-[3-({4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl}methyl)-4-oxo-3,4-dihydroquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide
    11974
    9QF    		 1 C17 H23 N4 O11 P InChI=1S/C17H23N4O11P/c1-
    7-3-9-10(4-8(7)2)21(5-11(
    22)13(24)12(23)6-31-33(28
    ,29)30)14-17(20-9,32-27)1
    5(25)19-16(26)18-14/h3-4,
    11-13,20,22-24,27H,5-6H2,
    1-2H3,(H,19,25,26)(H2,28,
    29,30)/t11-,12+,13-,17-/m
    0/s1;
    KKMHTMMJMLLLOT-LKQDWFRTSA-N    		 Cc1cc2N[C@@]3(OO)C(=O)NC(=O)N=C3N(C[C@H]
    (O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C;
    Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2
    )OO)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)
    O)O; Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2
    )OO)CC(C(C(COP(=O)(O)O)O)O)O; Cc1cc2N[C]
    3(OO)C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH
    ](O)CO[P](O)(O)=O)c2cc1C    		 [(2~{R},3~{S},4~{S})-5-[(4~{a}~{S})-4~{a}-(dioxidanyl)-7,8-dimethyl-2,4-bis(oxidanylidene)-5~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
    11975
    9QG    		 1 C10 H18 O8 InChI=1S/C10H18O8/c1-4(9(
    14)15)17-8-6(12)5(3-11)18
    -10(16-2)7(8)13/h4-8,10-1
    3H,3H2,1-2H3,(H,14,15)/t4
    -,5-,6+,7-,8+,10-/m1/s1;
    PXMURYZLIUEKLA-BEESJRNYSA-N    		 C[C@H](C(=O)O)O[C@H]1[C@H]([C@H](O[C@H](
    [C@@H]1O)OC)CO)O; CC(C(=O)O)OC1C(C(OC(C1
    O)OC)CO)O; CO[C@@H]1O[C@H](CO)[C@H](O)[C
    @H](O[C@H](C)C(O)=O)[C@H]1O; CO[CH]1O[CH
    ](CO)[CH](O)[CH](O[CH](C)C(O)=O)[CH]1O;
    O(C)C1OC(CO)C(C(C1O)OC(C(O)=O)C)O    		 methyl 3-O-[(1R)-1-carboxyethyl]-beta-D-galactopyranoside;
    methyl 3-O-[(1R)-1-carboxyethyl]-beta-D-galactoside;
    methyl 3-O-[(1R)-1-carboxyethyl]-D-galactoside;
    methyl 3-O-[(1R)-1-carboxyethyl]-galactoside
    11976
    9QI    		 1 C21 H13 F7 N4 O3 InChI=1S/C21H13F7N4O3/c1-
    9-11(5-29)2-10(17(23)24)4
    -14(9)35-15-16(21(27,28)2
    0(25)26)31-8-32(19(15)34)
    7-12-3-13(22)6-30-18(12)3
    3/h2-4,6,8,17,20H,7H2,1H3
    ,(H,30,33);
    VZPBEVWOYXRBLB-UHFFFAOYSA-N    		 Cc1c(OC2=C(N=CN(CC3=CC(=CNC3=O)F)C2=O)C(
    F)(F)C(F)F)cc(cc1C#N)C(F)F; Cc1c(cc(cc1O
    C2=C(N=CN(C2=O)CC3=CC(=CNC3=O)F)C(C(F)F)
    (F)F)C(F)F)C#N; FC(F)C(F)(F)C=1N=CN(CC2=
    CC(F)=CNC2=O)C(=O)C=1Oc1cc(cc(C#N)c1C)C(
    F)F    		 5-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile
    11977
    9QJ    		 3 C14 H19 N2 O7 P InChI=1S/C14H19N2O7P/c1-7
    -13(17)11(10(5-16-7)6-23-
    24(20,21)22)3-8-2-9(14(18
    )19)4-12(8)15/h5,8-9,15,1
    7H,2-4,6H2,1H3,(H,18,19)(
    H2,20,21,22)/b15-12+/t8-,
    9-/m0/s1;
    CTOWFYUCLIAQOJ-QEPOKVMRSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C[CH]2C[CH](CC2=N
    )C(O)=O)c1O; [H]/N=C/1\C[C@H](C[C@H]1Cc2
    c(cnc(c2O)C)COP(=O)(O)O)C(=O)O; Cc1ncc(C
    O[P](O)(O)=O)c(C[C@@H]2C[C@@H](CC2=N)C(O
    )=O)c1O; C(c1c(O)c(C)ncc1COP(O)(O)=O)C2\
    C(=N)CC(C2)C(O)=O; Cc1c(c(c(cn1)COP(=O)(
    O)O)CC2CC(CC2=N)C(=O)O)O    		 (1S,3S,4E)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid
    11978
    9QK
    ZINC000019803135    		 1 C16 H10 F N O2 InChI=1S/C16H10FNO2/c17-1
    1-5-3-4-10(8-11)15-9-13(1
    6(19)20)12-6-1-2-7-14(12)
    18-15/h1-9H,(H,19,20);
    PCKQJQMHOYYDMQ-UHFFFAOYSA-N    		 c1ccc2c(c1)c(cc(n2)c3cccc(c3)F)C(=O)O; O
    C(=O)c1cc(nc2ccccc12)c3cccc(F)c3    		 2-(3-fluorophenyl)quinoline-4-carboxylic acid
    11979
    9QL    		 1 C22 H22 N4 O4 InChI=1S/C22H22N4O4/c1-24
    -22(28)19(20(23-24)15-8-4
    -2-5-9-15)21(27)17-11-10-
    16(14-18(17)26(29)30)25-1
    2-6-3-7-13-25/h2,4-5,8-11
    ,14,23H,3,6-7,12-13H2,1H3;
    LNOSWNGMJQWZSZ-UHFFFAOYSA-N    		 CN1C(=O)C(=C(N1)c2ccccc2)C(=O)c3ccc(cc3[
    N+](=O)[O-])N4CCCCC4; CN1NC(=C(C1=O)C(=O
    )c2ccc(cc2[N+]([O-])=O)N3CCCCC3)c4ccccc4    		 2-methyl-4-(2-nitro-4-piperidin-1-yl-phenyl)carbonyl-5-phenyl-1H-pyrazol-3-one
    11980
    9QM
    CHEMBL4437589    		 4 C25 H22 F2 N4 O2 InChI=1S/C25H22F2N4O2/c1-
    29-13-15-30(16-14-29)25-2
    8-23-21(3-2-4-22(23)27)24
    (32)31(25)18-7-11-20(12-8
    -18)33-19-9-5-17(26)6-10-
    19/h2-12H,13-16H2,1H3;
    NUGPMKZYSBKNPU-UHFFFAOYSA-N    		 CN1CCN(CC1)C2=Nc3c(F)cccc3C(=O)N2c4ccc(O
    c5ccc(F)cc5)cc4; CN1CCN(CC1)C2=Nc3c(cccc
    3F)C(=O)N2c4ccc(cc4)Oc5ccc(cc5)F    		 8-fluoranyl-3-[4-(4-fluoranylphenoxy)phenyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-one
    11981
    9QN    		 4 C21 H23 Cl2 N3 O4 S InChI=1S/C21H23Cl2N3O4S/c
    22-15-8-16(23)10-18(9-15)
    31(29,30)26-19-5-3-6-20(2
    6)21(28)25(11-14(19)13-27
    )12-17-4-1-2-7-24-17/h1-2
    ,4,7-10,14,19-20,27H,3,5-
    6,11-13H2/t14-,19-,20+/m1
    /s1;
    SLQCBVGDPHQIBY-XMCHAPAWSA-N    		 c1ccnc(c1)CN2CC(C3CCCC(C2=O)N3S(=O)(=O)c
    4cc(cc(c4)Cl)Cl)CO; c1ccnc(c1)CN2C[C@@H]
    ([C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c4cc(cc
    (c4)Cl)Cl)CO; OC[CH]1CN(Cc2ccccn2)C(=O)[
    CH]3CCC[CH]1N3[S](=O)(=O)c4cc(Cl)cc(Cl)c
    4; OC[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]3CCC[
    C@H]1N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4    		 (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
    11982
    9QO
    CHEMBL4442735
    ZINC000149833017    		 5 C21 H28 N8 O2 InChI=1S/C21H28N8O2/c1-3-
    14-16(18(22)28-20(24)26-1
    4)12-7-5-8-13(11-12)30-9-
    6-10-31-17-15(4-2)27-21(2
    5)29-19(17)23/h5,7-8,11H,
    3-4,6,9-10H2,1-2H3,(H4,22
    ,24,26,28)(H4,23,25,27,29
    );
    IMDBCJZTZFNOKU-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1OCCCOc2cccc(c2)c3c(N)nc(
    N)nc3CC; c1(nc(c(c(N)n1)c2cccc(c2)OCCCOc
    3c(CC)nc(nc3N)N)CC)N; CCc1c(c(nc(n1)N)N)
    c2cccc(c2)OCCCOc3c(nc(nc3N)N)CC    		 5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine
    11983
    9QQ    		 2 C59 H83 Co N13 O15 P InChI=1S/C59H84N13O15P.Co
    /c1-28-47-32(11-15-41(61)
    76)55(3,4)39(69-47)23-36-
    31(10-14-40(60)75)57(6,24
    -44(64)79)52(68-36)29(2)4
    8-33(12-16-42(62)77)58(7,
    25-45(65)80)59(8,71-48)53
    -34(22-43(63)78)56(5,51(2
    8)70-53)18-17-46(81)66-19
    -20-85-88(83,84)87-50-38(
    26-73)86-54(49(50)82)72-2
    7-67-35-13-9-30(74)21-37(
    35)72;/h9,13,21,23,27,31-
    34,38,49-50,53-54,73,82H,
    10-12,14-20,22,24-26H2,1-
    8H3,(H16,60,61,62,63,64,6
    5,66,68,69,70,71,74,75,76
    ,77,78,79,80,81,83,84);/q
    ;+4/p-1/t31-,32-,33-,34+,
    38-,49-,50-,53-,54+,56-,5
    7+,58+,59+;/m1./s1;
    AAUZIRDSHVCNMM-FZHFKLCOSA-M    		 CC1=C2C(C(C3(N2[Co]45[N+]6=C(C(=C7[N+]4=
    C(C=C8[N+]5=C1C(C8CCC(=O)N)(C)CC(=O)N)C(
    C7CCC(=O)N)(C)C)C)C(C(C36)CC(=O)N)(C)CCC
    (=O)NCCOP(=O)(O)OC9C(OC(C9O)n1cnc2c1cc(c
    c2)O)CO)C)(C)CC(=O)N)CCC(=O)N; CC1=C2[C@
    H]([C@]([C@]3(N2[Co]45[N+]6=C(C(=C7[N+]4
    =C(C=C8[N+]5=C1[C@@]([C@@H]8CCC(=O)N)(C)
    CC(=O)N)C([C@@H]7CCC(=O)N)(C)C)C)[C@]([C
    @H]([C@H]36)CC(=O)N)(C)CCC(=O)NCCOP(=O)(
    O)O[C@@H]9[C@H](O[C@@H]([C@@H]9O)n1cnc2c
    1cc(cc2)O)CO)C)(C)CC(=O)N)CCC(=O)N; CC1=
    C2[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]3(
    C)[C@H]4[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC
    CO[P](O)(=O)O[C@H]5[C@@H](O)[C@H](O[C@@H
    ]5CO)n6cnc7ccc(O)cc67)C8=[N@@+]4[Co]9([N
    @]23)[N@+]%10=C1[C@@](C)(CC(N)=O)[C@H](C
    CC(N)=O)C%10=CC%11=[N@@+]9C(=C8C)[C@@H](
    CCC(N)=O)C%11(C)C; CC1=C2[CH](CCC(N)=O)[
    C](C)(CC(N)=O)[C]3(C)[CH]4[CH](CC(N)=O)[
    C](C)(CCC(=O)NCCO[P](O)(=O)O[CH]5[CH](O)
    [CH](O[CH]5CO)n6cnc7ccc(O)cc67)C8=[N+]4[
    Co]9([N]23)[N+]%10=C1[C](C)(CC(N)=O)[CH]
    (CCC(N)=O)C%10=CC%11=[N+]9C(=C8C)[CH](CC
    C(N)=O)C%11(C)C    		 6-hydroxybenzimidazolyl-norcobamide
    11984
    9QR
    CHEMBL4462726    		 5 C21 H28 N8 O2 InChI=1S/C21H28N8O2/c1-3-
    14-16(18(22)28-20(24)26-1
    4)12-6-8-13(9-7-12)30-10-
    5-11-31-17-15(4-2)27-21(2
    5)29-19(17)23/h6-9H,3-5,1
    0-11H2,1-2H3,(H4,22,24,26
    ,28)(H4,23,25,27,29);
    VSAKYGGFYNIPDW-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)N)c2ccc(cc2)OCCCOc3c(nc(
    nc3N)N)CC; CCc1nc(N)nc(N)c1OCCCOc2ccc(cc
    2)c3c(N)nc(N)nc3CC; n1c(c(c(nc1N)CC)OCCC
    Oc3ccc(c2c(N)nc(nc2CC)N)cc3)N    		 5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine
    11985
    9QT    		 1 C16 H9 Cl F N O2 InChI=1S/C16H9ClFNO2/c17-
    10-5-9(6-11(18)7-10)15-8-
    13(16(20)21)12-3-1-2-4-14
    (12)19-15/h1-8H,(H,20,21);
    NIKQCFUMVUWEJP-UHFFFAOYSA-N    		 OC(=O)c1cc(nc2ccccc12)c3cc(F)cc(Cl)c3; c
    1ccc2c(c1)c(cc(n2)c3cc(cc(c3)Cl)F)C(=O)O    		 2-(3-chloranyl-5-fluoranyl-phenyl)quinoline-4-carboxylic acid
    11986
    9QU
    CHEMBL5177469    		 1 C24 H27 N5 O InChI=1S/C24H27N5O/c30-23
    (15-25-14-19-13-17-5-1-2-
    6-20(17)26-19)27-18-11-9-
    16(10-12-18)24-28-21-7-3-
    4-8-22(21)29-24/h1-8,13,1
    6,18,25-26H,9-12,14-15H2,
    (H,27,30)(H,28,29)/t16-,1
    8+;
    HLHNFJNSQZZUNW-MAEOIBBWSA-N    		 O=C(CNCc1[nH]c2ccccc2c1)N[C@@H]3CC[C@@H]
    (CC3)c4[nH]c5ccccc5n4; O=C(CNCc1cc2ccccc
    2[NH]1)NC1CCC(CC1)c1nc2ccccc2[NH]1; O=C(
    CNCc1[nH]c2ccccc2c1)N[CH]3CC[CH](CC3)c4[
    nH]c5ccccc5n4; c1ccc2c(c1)cc([nH]2)CNCC(
    =O)NC3CCC(CC3)c4[nH]c5ccccc5n4    		 N-[(1s,4s)-4-(1H-benzimidazol-2-yl)cyclohexyl]-N~2~-[(1H-indol-2-yl)methyl]glycinamide
    11987
    9QV    		 0 C9 H14 N2 O12 P2 InChI=1S/C9H14N2O12P2/c12
    -5-1-2-11(9(14)10-5)8-7(2
    3-25(18,19)20)6(13)4(22-8
    )3-21-24(15,16)17/h1-2,4,
    6-8,13H,3H2,(H,10,12,14)(
    H2,15,16,17)(H2,18,19,20)
    /t4-,6-,7-,8-/m1/s1;
    HQYLGYLPRPXVMN-XVFCMESISA-N    		 O(P(O)(=O)O)CC1C(C(C(O1)N2C=CC(=O)NC2=O)
    OP(O)(O)=O)O; C1=CN(C(=O)NC1=O)C2C(C(C(O
    2)COP(=O)(O)O)O)OP(=O)(O)O; O[CH]1[CH](C
    O[P](O)(O)=O)O[CH]([CH]1O[P](O)(O)=O)N2C
    =CC(=O)NC2=O; O[C@@H]1[C@@H](CO[P](O)(O)
    =O)O[C@H]([C@@H]1O[P](O)(O)=O)N2C=CC(=O)
    NC2=O; C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@
    @H]([C@H](O2)COP(=O)(O)O)O)OP(=O)(O)O    		 uridine 2',5'-bis(dihydrogen phosphate)
    11988
    9QW
    CHEMBL3653256
    DB16331    		 1 C26 H24 Cl2 N6 O4 InChI=1S/C26H24Cl2N6O4/c1
    -13(2)33-21-19(30-22(33)1
    7-11-29-26(38-5)31-23(17)
    37-4)25(36)34(18-10-16(28
    )12-32(3)24(18)35)20(21)1
    4-6-8-15(27)9-7-14/h6-13,
    20H,1-5H3/t20-/m0/s1;
    AGBSXNCBIWWLHD-FQEVSTJZSA-N    		 COc1ncc(c(OC)n1)c2nc3C(=O)N([CH](c4ccc(C
    l)cc4)c3n2C(C)C)C5=CC(=CN(C)C5=O)Cl; CC(
    C)n1c2c(nc1c3cnc(nc3OC)OC)C(=O)N(C2c4ccc
    (cc4)Cl)C5=CC(=CN(C5=O)C)Cl; CC(C)n1c2c(
    nc1c3cnc(nc3OC)OC)C(=O)N([C@H]2c4ccc(cc4
    )Cl)C5=CC(=CN(C5=O)C)Cl; COc1ncc(c(OC)n1
    )c2nc3C(=O)N([C@@H](c4ccc(Cl)cc4)c3n2C(C
    )C)C5=CC(=CN(C)C5=O)Cl    		 (4~{S})-5-(5-chloranyl-1-methyl-2-oxidanylidene-pyridin-3-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one
    11989
    9QY
    CHEMBL3426787
    ZINC000201654561    		 5 C20 H19 Cl N2 O4 InChI=1S/C20H19ClN2O4/c1-
    27-20(26)18-14(19(21)16(2
    5)11-15(18)24)7-8-17-22-9
    -10-23(17)12-13-5-3-2-4-6
    -13/h2-6,9-11,24-25H,7-8,
    12H2,1H3;
    NCWIQXPFJORNJP-UHFFFAOYSA-N    		 COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccccc3)Cl)
    O)O; COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2C
    c3ccccc3; COC(=O)c3c(cc(c(c3CCc2nccn2Cc1
    ccccc1)Cl)O)O    		 methyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate;
    resorcinylic inhibitor BnIm
    11990
    9QZ    		 0 C12 H22 O26 S5 InChI=1S/C12H22O26S5/c13-
    1-3-6(34-39(16,17)18)8(36
    -41(22,23)24)10(38-43(28,
    29)30)12(33-3)31-2-4-5(14
    )7(35-40(19,20)21)9(11(15
    )32-4)37-42(25,26)27/h3-1
    5H,1-2H2,(H,16,17,18)(H,1
    9,20,21)(H,22,23,24)(H,25
    ,26,27)(H,28,29,30)/t3-,4
    +,5+,6-,7-,8-,9+,10+,11-,
    12-/m1/s1;
    SNMGREPYXWHBJB-FDEZJODUSA-N    		 C([C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC
    [C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)O)OS
    (=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=
    O)(=O)O)OS(=O)(=O)O)O; OC[C@H]1O[C@@H](O
    C[C@@H]2O[C@@H](O)[C@@H](O[S](O)(=O)=O)[
    C@H](O[S](O)(=O)=O)[C@H]2O)[C@@H](O[S](O
    )(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H]1O[S](
    O)(=O)=O; OC[CH]1O[CH](OC[CH]2O[CH](O)[C
    H](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]
    2O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O
    )[CH]1O[S](O)(=O)=O; C(C1C(C(C(C(O1)OCC2
    C(C(C(C(O2)O)OS(=O)(=O)O)OS(=O)(=O)O)O)O
    S(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O    		 [(2~{R},3~{S},4~{R},5~{R},6~{R})-2-[[(2~{S},3~{S},4~{R},5~{S},6~{R})-3,6-bis(oxidanyl)-4,5-disulfooxy-oxan-2-yl]methoxy ]-6-(hydroxymethyl)-3,5-disulfooxy-oxan-4-yl] hydrogen sulfate
    11991
    9R0    		 3 C28 H25 Cl2 N3 O4 S InChI=1S/C28H25Cl2N3O4S/c
    29-19-2-1-3-20(30)23(19)2
    4-18(25(37-32-24)15-4-5-1
    5)13-36-17-11-28(12-17)8-
    9-33(14-28)27-31-21-7-6-1
    6(26(34)35)10-22(21)38-27
    /h1-3,6-7,10,15,17H,4-5,8
    -9,11-14H2,(H,34,35)/t17-
    ,28+;
    NNWXFKHVPXSNGU-OOTKOPMESA-N    		 c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COC4CC5(C
    4)CCN(C5)c6nc7ccc(cc7s6)C(=O)O)Cl; OC(=O
    )c1ccc2nc(sc2c1)N3CC[C@]4(C[C@@H](C4)OCc
    5c(onc5c6c(Cl)cccc6Cl)C7CC7)C3; c7c(Cl)c
    (c2noc(C1CC1)c2COC3CC6(C3)CN(c4sc5c(n4)c
    cc(c5)C(O)=O)CC6)c(cc7)Cl; OC(=O)c1ccc2n
    c(sc2c1)N3CC[C]4(C[CH](C4)OCc5c(onc5c6c(
    Cl)cccc6Cl)C7CC7)C3    		 2-[2-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid
    11992
    9R1
    ZINC000002384796    		 0 C8 H15 N O4 InChI=1S/C8H15NO4/c9-6(8(
    12)13)4-2-1-3-5-7(10)11/h
    6H,1-5,9H2,(H,10,11)(H,12
    ,13)/t6-/m0/s1;
    YOFPFYYTUIARDI-LURJTMIESA-N    		 C(CC[C@@H](C(=O)O)N)CCC(=O)O; N[CH](CCCC
    CC(O)=O)C(O)=O; N[C@@H](CCCCCC(O)=O)C(O)
    =O; C(CCC(C(=O)O)N)CCC(=O)O; NC(CCCCCC(O
    )=O)C(O)=O    		 (2S)-2-aminooctanedioic acid
    11993
    9R2    		 3 C22 H42 O7 InChI=1S/C22H42O7/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-18(23)28-16-17-19(24
    )20(25)21(26)22(27)29-17/
    h17,19-22,24-27H,2-16H2,1
    H3/t17-,19-,20+,21+,22+/m
    1/s1;
    JTWNPFJEQQORKD-ICGSVKGVSA-N    		 CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)O)O)O
    )O; CCCCCCCCCCCCCCCC(=O)OC[CH]1O[CH](O)[
    CH](O)[CH](O)[CH]1O; CCCCCCCCCCCCCCCC(=O
    )OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@
    H]1O; CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]
    ([C@@H]([C@@H]([C@H](O1)O)O)O)O    		 [(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl hexadecanoate
    11994
    9R3    		 3 C29 H27 Cl2 N3 O4 S InChI=1S/C29H27Cl2N3O4S/c
    30-20-5-2-6-21(31)24(20)2
    5-19(27(38-33-25)15-7-8-1
    5)14-37-26-17-3-1-4-18(26
    )13-34(12-17)29-32-22-10-
    9-16(28(35)36)11-23(22)39
    -29/h2,5-6,9-11,15,17-18,
    26H,1,3-4,7-8,12-14H2,(H,
    35,36)/t17-,18+,26-;
    LRGRHLPTAIKGDV-JSCPRHNGSA-N    		 c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COC4C5CCC
    C4CN(C5)c6nc7ccc(cc7s6)C(=O)O)Cl; OC(=O)
    c1ccc2nc(sc2c1)N3C[C@H]4CCC[C@@H](C3)[C@
    @H]4OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7; OC(c
    1cc2c(cc1)nc(s2)N3CC4C(C(C3)CCC4)OCc5c(o
    nc5c6c(cccc6Cl)Cl)C7CC7)=O; OC(=O)c1ccc2
    nc(sc2c1)N3C[CH]4CCC[CH](C3)[CH]4OCc5c(o
    nc5c6c(Cl)cccc6Cl)C7CC7; c1cc(c(c(c1)Cl)
    c2c(c(on2)C3CC3)COC4[C@@H]5CCC[C@H]4CN(C
    5)c6nc7ccc(cc7s6)C(=O)O)Cl    		 2-[(1R,5S)-9-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid
    11995
    9R4    		 0 C9 H16 N2 O5 InChI=1S/C9H16N2O5/c1-9(2
    ,8(15)16)11-6(12)4-3-5(10
    )7(13)14/h5H,3-4,10H2,1-2
    H3,(H,11,12)(H,13,14)(H,1
    5,16)/t5-/m1/s1;
    SWPZYVBHCFOANH-RXMQYKEDSA-N    		 CC(C)(NC(=O)CC[CH](N)C(O)=O)C(O)=O; CC(C
    )(NC(=O)CC[C@@H](N)C(O)=O)C(O)=O; CC(C)(
    C(=O)O)NC(=O)CC[C@H](C(=O)O)N; NC(CCC(NC
    (C)(C(O)=O)C)=O)C(O)=O; CC(C)(C(=O)O)NC(
    =O)CCC(C(=O)O)N    		 D-gamma-glutamyl-2-methyl-L-alanine
    11996
    9R5    		 10 C9 H10 Cl N O2 InChI=1S/C9H10ClNO2/c10-6
    -1-2-8-9(3-6)12-5-7(4-11)
    13-8/h1-3,7H,4-5,11H2/t7-
    /m1/s1;
    OGSHRCYGTQQEAO-SSDOTTSWSA-N    		 c1cc2c(cc1Cl)OCC(O2)CN; c1cc2c(cc1Cl)OC[
    C@H](O2)CN; NC[CH]1COc2cc(Cl)ccc2O1; NC[
    C@@H]1COc2cc(Cl)ccc2O1    		 [(2~{R})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine
    11997
    9R6    		 1 C15 H18 F3 N O4 S InChI=1S/C15H18F3NO4S/c1-
    24(22,23)12-6-9(15(16,17)
    18)4-5-10(12)14(21)11(7-1
    9)13(20)8-2-3-8/h4-8,11,1
    3-14,19-21H,2-3H2,1H3/b19
    -7-/t11-,13+,14-/m0/s1;
    GOAAJVFYZPNLHO-MAVPCDBQSA-N    		 [H]/N=C\[C@H]([C@H](c1ccc(cc1S(=O)(=O)C)
    C(F)(F)F)O)[C@@H](C2CC2)O; C[S](=O)(=O)c
    1cc(ccc1[CH](O)[CH](C=N)[CH](O)C2CC2)C(F
    )(F)F; C[S](=O)(=O)c1cc(ccc1[C@H](O)[C@@
    H](C=N)[C@H](O)C2CC2)C(F)(F)F; CS(=O)(=O
    )c1cc(ccc1C(C(C=N)C(C2CC2)O)O)C(F)(F)F    		 (1R,2S,3R)-1-cyclopropyl-2-(iminomethyl)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propane-1,3-diol
    11998
    9R7
    ZINC000001576202    		 0 C7 H12 N2 O5 InChI=1S/C7H12N2O5/c8-4(7
    (13)14)1-2-5(10)9-3-6(11)
    12/h4H,1-3,8H2,(H,9,10)(H
    ,11,12)(H,13,14)/t4-/m0/s
    1;
    ACIJGUBIMXQCMF-BYPYZUCNSA-N    		 N[CH](CCC(=O)NCC(O)=O)C(O)=O; C(CC(=O)NC
    C(=O)O)C(C(=O)O)N; C(CC(=O)NCC(=O)O)[C@@
    H](C(=O)O)N; NC(CCC(NCC(O)=O)=O)C(=O)O;
    N[C@@H](CCC(=O)NCC(O)=O)C(O)=O    		 L-gamma-glutamylglycine
    11999
    9R8
    CHEMBL3937274    		 1 C27 H28 N4 O3 InChI=1S/C27H28N4O3/c1-18
    -4-3-5-19(14-18)15-24-22-
    16-23(26(32)17-25(22)29-2
    8-24)27(33)30(2)20-6-8-21
    (9-7-20)31-10-12-34-13-11
    -31/h3-9,14,16-17,32H,10-
    13,15H2,1-2H3,(H,28,29);
    YSQVIQVAUOYCCV-UHFFFAOYSA-N    		 Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O)C(=O)N(
    C)c4ccc(cc4)N5CCOCC5; CN(C(=O)c1cc2c(Cc3
    cccc(C)c3)n[nH]c2cc1O)c4ccc(cc4)N5CCOCC5    		 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide
    12000
    9R9    		 8 C13 H15 Cl N2 O InChI=1S/C13H15ClN2O/c14-
    9-6-11(10-8-15-16-12(10)7
    -9)13(17)4-2-1-3-5-13/h6-
    8,17H,1-5H2,(H,15,16);
    BMCNEGXEBQNZAQ-UHFFFAOYSA-N    		 OC1(CCCCC1)c2cc(Cl)cc3[nH]ncc23; c1c(cc2
    c(c1C3(CCCCC3)O)cn[nH]2)Cl; C1C(CCCC1)(c
    3c2cnnc2cc(Cl)c3)O    		 1-(6-chloro-1H-indazol-4-yl)cyclohexan-1-ol
    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)(download the PDF file).
  • 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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