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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
    10201
    8A2    		 3 C9 H7 Br F2 O InChI=1S/C9H7BrF2O/c10-7-
    5-8(11)6(2-1-3-13)4-9(7)1
    2/h3-5H,1-2H2;
    JXYLPBJZJRAAJO-UHFFFAOYSA-N    		 Fc1cc(CCC=O)c(F)cc1Br; c1c(c(cc(c1F)Br)F
    )CCC=O    		 3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal
    10202
    8A3    		 5 C27 H25 F6 N5 O3 S InChI=1S/C27H25F6N5O3S/c1
    -14(2)26(21(12-34)23(35)4
    1-24-22(26)15(3)36-37-24)
    18-9-17(10-19(11-18)27(31
    ,32)33)16-5-7-20(8-6-16)4
    2(39,40)38(4)13-25(28,29)
    30/h5-11,14H,13,35H2,1-4H
    3,(H,36,37)/t26-/m0/s1;
    IWWMJNMFKYGJIC-SANMLTNESA-N    		 CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)
    [S](=O)(=O)N(C)CC(F)(F)F)C(=C(N)Oc4n[nH]
    c(C)c14)C#N; Cc1c2c(n[nH]1)OC(=C(C2(c3cc
    (cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)N(C)C
    C(F)(F)F)C(C)C)C#N)N; Cc1c2c(n[nH]1)OC(=
    C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4ccc(cc4)S
    (=O)(=O)N(C)CC(F)(F)F)C(C)C)C#N)N; CC(C)
    [C@]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](
    =O)(=O)N(C)CC(F)(F)F)C(=C(N)Oc4n[nH]c(C)
    c14)C#N    		 4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]benzenesulfonamide;
    (s)-3'-(6-amino-5-cyano-4-isopropyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-N-methyl-N-(2,2,2-trifluoroethyl)-5'-(trifluoromethyl)-[1,1'-biphenyl]-4-sulfonamide
    10203
    8A4    		 2 C31 H25 Cl2 N5 O2 InChI=1S/C31H25Cl2N5O2/c1
    -37-19-34-18-28(37)31(39,
    21-6-9-23(32)10-7-21)22-8
    -13-27-25(17-22)29(33)26(
    30(36-27)40-2)16-20-4-11-
    24(12-5-20)38-15-3-14-35-
    38/h3-15,17-19,39H,16H2,1
    -2H3/t31-/m1/s1;
    UWOBQISTECYGOP-WJOKGBTCSA-N    		 Cn1cncc1[C@@](c2ccc(cc2)Cl)(c3ccc4c(c3)c
    (c(c(n4)OC)Cc5ccc(cc5)n6cccn6)Cl)O; c1cc
    4c(cc1C(c2ccc(cc2)Cl)(c3cncn3C)O)c(c(c(O
    C)n4)Cc5ccc(cc5)n6cccn6)Cl; COc1nc2ccc(c
    c2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C@](O)(c5cc
    c(Cl)cc5)c6cncn6C; COc1nc2ccc(cc2c(Cl)c1
    Cc3ccc(cc3)n4cccn4)[C](O)(c5ccc(Cl)cc5)c
    6cncn6C; Cn1cncc1C(c2ccc(cc2)Cl)(c3ccc4c
    (c3)c(c(c(n4)OC)Cc5ccc(cc5)n6cccn6)Cl)O    		 (R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol
    10204
    8A5
    CHEMBL1364126
    ZINC000019633054    		 1 C13 H19 N O3 InChI=1S/C13H19NO3/c1-15-
    12-4-3-11(9-13(12)16-2)10
    -14-5-7-17-8-6-14/h3-4,9H
    ,5-8,10H2,1-2H3;
    BVODXXKHVBGLJY-UHFFFAOYSA-N    		 COc1ccc(cc1OC)CN1CCOCC1; COc1ccc(cc1OC)C
    N2CCOCC2; COc1ccc(CN2CCOCC2)cc1OC    		 4-[(3,4-dimethoxyphenyl)methyl]morpholine
    10205
    8A6    		 5 C32 H30 F3 N5 O3 S InChI=1S/C32H30F3N5O3S/c1
    -19(2)31(27(17-36)29(37)4
    3-30-28(31)20(3)38-39-30)
    24-14-23(15-25(16-24)32(3
    3,34)35)22-10-12-26(13-11
    -22)44(41,42)40(4)18-21-8
    -6-5-7-9-21/h5-16,19H,18,
    37H2,1-4H3,(H,38,39)/t31-
    /m0/s1;
    DBROLDANENNIQJ-HKBQPEDESA-N    		 CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)
    [S](=O)(=O)N(C)Cc4ccccc4)C(=C(N)Oc5n[nH]
    c(C)c15)C#N; Cc1c2c(n[nH]1)OC(=C(C2(c3cc
    (cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)N(C)C
    c5ccccc5)C(C)C)C#N)N; CC(C)[C@]1(c2cc(cc
    (c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)N(C)Cc
    4ccccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N; Cc1c
    2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F
    )F)c4ccc(cc4)S(=O)(=O)N(C)Cc5ccccc5)C(C)
    C)C#N)N    		 4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-(phenylmethyl)benzenesulfonamide;
    4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-(phenylmethyl)benzenesulfonamide
    10206
    8A7
    CHEMBL3990804
    DB06519    		 4 C24 H20 N2 O4 S2 InChI=1S/C24H20N2O4S2/c1-
    14-18(25-23(30-14)15-5-3-
    2-4-6-15)9-11-29-19-8-7-1
    6(21-17(19)10-12-31-21)13
    -20-22(27)26-24(28)32-20/
    h2-8,10,12,20H,9,11,13H2,
    1H3,(H,26,27,28);
    HAAXAFNSRADSMK-UHFFFAOYSA-N    		 Cc1c(nc(o1)c2ccccc2)CCOc3ccc(c4c3ccs4)CC
    5C(=O)NC(=O)S5; Cc1oc(nc1CCOc2ccc(C[CH]3
    SC(=O)NC3=O)c4sccc24)c5ccccc5; c5ccc(c4o
    c(C)c(CCOc2ccc(c1c2ccs1)CC3SC(=O)NC3=O)n
    4)cc5; Cc1oc(nc1CCOc2ccc(C[C@H]3SC(=O)NC
    3=O)c4sccc24)c5ccccc5    		 (5R)-5-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}methyl)-1,3-thiazolidine-2,4-dione;
    Edaglitazone
    10207
    8A8    		 1 C15 H16 N2 O3 InChI=1S/C15H16N2O3/c18-1
    4-12-7-6-11(8-13(12)15(19
    )17-16-14)20-9-10-4-2-1-3
    -5-10/h6-8,10H,1-5,9H2;
    FJVMZSOVKUYXNA-UHFFFAOYSA-N    		 O=C1N=NC(=O)c2cc(OCC3CCCCC3)ccc12; c1cc2
    c(cc1OCC3CCCCC3)C(=O)N=NC2=O    		 6-(cyclohexylmethoxy)phthalazine-1,4-dione
    10208
    8AA
    ZINC000584905432    		 0 C26 H25 N6 O7 P InChI=1S/C26H25N6O7P/c1-1
    3(33)31(18-7-6-16-8-14-4-
    2-3-5-15(14)9-17(16)10-18
    )26-28-22-23(29-25(27)30-
    24(22)35)32(26)21-11-19(3
    4)20(39-21)12-38-40(36)37
    /h2-10,19-21,34,36-37H,11
    -12H2,1H3,(H3,27,29,30,35
    )/t19-,20+,21+/m0/s1;
    RRBSUYWZIMIROG-PWRODBHTSA-N    		 CC(=O)N(c1ccc2cc3ccccc3cc2c1)c4nc5c(n4C6
    CC(C(O6)COP(O)O)O)NC(=NC5=O)N; P(OCC6C(C
    C(n5c1NC(=NC(c1nc5N(c4ccc3cc2ccccc2cc3c4
    )C(C)=O)=O)N)O6)O)(O)O; CC(=O)N(c1ccc2cc
    3ccccc3cc2c1)c4nc5C(=O)N=C(N)Nc5n4[CH]6C
    [CH](O)[CH](COP(O)O)O6; CC(=O)N(c1ccc2cc
    3ccccc3cc2c1)c4nc5c(n4[C@H]6C[C@@H]([C@H
    ](O6)COP(O)O)O)NC(=NC5=O)N; CC(=O)N(c1cc
    c2cc3ccccc3cc2c1)c4nc5C(=O)N=C(N)Nc5n4[C
    @H]6C[C@H](O)[C@@H](COP(O)O)O6    		 8-[acetyl(anthracen-2-yl)amino]-2'-deoxy-5'-O-(dihydroxyphosphanyl)guanosine
    10209
    8AB
    ZINC000052783518    		 1 C11 H17 N3 InChI=1S/C11H17N3/c1-9-4-
    3-5-11(13-9)14-7-6-12-10(
    2)8-14/h3-5,10,12H,6-8H2,
    1-2H3/t10-/m0/s1;
    YCMYTWGABUXSEI-JTQLQIEISA-N    		 Cc1cccc(n1)N2CCNC(C2)C; C[CH]1CN(CCN1)c2
    cccc(C)n2; C[C@H]1CN(CCN1)c2cccc(C)n2; C
    c1nc(ccc1)N1CC(C)NCC1; Cc1cccc(n1)N2CCN[
    C@H](C2)C    		 (3S)-3-methyl-1-(6-methylpyridin-2-yl)piperazine
    10210
    8AC
    CHEMBL196105
    ZINC000001689483    		 14 C8 H17 N O2 InChI=1S/C8H17NO2/c9-7-5-
    3-1-2-4-6-8(10)11/h1-7,9H
    2,(H,10,11);
    UQXNEWQGGVUVQA-UHFFFAOYSA-N    		 C(CCCC(=O)O)CCCN; NCCCCCCCC(O)=O; O=C(O)
    CCCCCCCN    		 8-aminooctanoic acid;
    8-aminocaprylic acid
    10211
    8AD
    CHEMBL286237
    ZINC000005957572    		 0 C20 H24 N4 O InChI=1S/C20H24N4O/c1-24(
    2)13-6-5-12-22-20(25)16-1
    0-7-9-15-18(21)14-8-3-4-1
    1-17(14)23-19(15)16/h3-4,
    7-11H,5-6,12-13H2,1-2H3,(
    H2,21,23)(H,22,25);
    AMFZHKPIXJORQY-UHFFFAOYSA-N    		 CN(C)CCCCNC(=O)c1cccc2c(N)c3ccccc3nc12;
    CN(C)CCCCNC(=O)c1cccc2c1nc3ccccc3c2N; O=
    C(c2cccc1c(c3c(nc12)cccc3)N)NCCCCN(C)C    		 9-AMINO-(N-(2-DIMETHYLAMINO)BUTYL)ACRIDINE-4-CARBOXAMIDE
    10212
    8AE
    CHEMBL5186967    		 1 C12 H15 N O2 InChI=1S/C12H15NO2/c13-12
    (14)10-4-6-11(7-5-10)15-8
    -9-2-1-3-9/h4-7,9H,1-3,8H
    2,(H2,13,14);
    BFGNGDGWDOFCPT-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)N)OCC2CCC2; NC(=O)c1ccc(OC
    C2CCC2)cc1    		 4-(cyclobutylmethoxy)benzamide
    10213
    8AF    		 0 C23 H23 N6 O6 P InChI=1S/C23H23N6O6P/c24-
    22-27-20-19(21(31)28-22)2
    6-23(29(20)18-9-16(30)17(
    35-18)10-34-36(32)33)25-1
    3-6-5-12-7-11-3-1-2-4-14(
    11)15(12)8-13/h1-6,8,16-1
    8,30,32-33H,7,9-10H2,(H,2
    5,26)(H3,24,27,28,31)/t16
    -,17+,18+/m0/s1;
    VSBNWWDZIACPPS-RCCFBDPRSA-N    		 c1ccc-2c(c1)Cc3c2cc(cc3)Nc4nc5c(n4C6CC(C
    (O6)COP(O)O)O)NC(=NC5=O)N; NC1=NC(=O)c2n
    c(Nc3ccc4Cc5ccccc5c4c3)n([C@H]6C[C@H](O)
    [C@@H](COP(O)O)O6)c2N1; NC1=NC(=O)c2nc(N
    c3ccc4Cc5ccccc5c4c3)n([CH]6C[CH](O)[CH](
    COP(O)O)O6)c2N1; c1ccc-2c(c1)Cc3c2cc(cc3
    )Nc4nc5c(n4[C@H]6C[C@@H]([C@H](O6)COP(O)
    O)O)NC(=NC5=O)N    		 [(2~{R},3~{S},5~{R})-5-[2-azanyl-8-(9~{H}-fluoren-3-ylamino)-6-oxidanylidene-3~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite
    10214
    8AG
    ZINC000058638387    		 0 C26 H27 N6 O8 P InChI=1S/C26H27N6O8P/c1-1
    3(33)31(18-7-6-16-8-14-4-
    2-3-5-15(14)9-17(16)10-18
    )26-28-22-23(29-25(27)30-
    24(22)35)32(26)21-11-19(3
    4)20(40-21)12-39-41(36,37
    )38/h2-10,19-21,26,28,34H
    ,11-12H2,1H3,(H2,36,37,38
    )(H3,27,29,30,35)/t19-,20
    +,21+,26+/m0/s1;
    OCECNASCCDEYBO-GQNXPXPTSA-N    		 CC(=O)N(c1ccc2cc3ccccc3cc2c1)C4NC5=C(N4[
    C@H]6C[C@@H]([C@H](O6)COP(=O)(O)O)O)N=C(
    NC5=O)N; CC(=O)N([C@H]1NC2=C(N=C(N)NC2=O
    )N1[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O
    3)c4ccc5cc6ccccc6cc5c4; CC(=O)N(c1ccc2cc
    3ccccc3cc2c1)C4NC5=C(N4C6CC(C(O6)COP(=O)
    (O)O)O)N=C(NC5=O)N; CC(=O)N([CH]1NC2=C(N
    =C(N)NC2=O)N1[CH]3C[CH](O)[CH](CO[P](O)(
    O)=O)O3)c4ccc5cc6ccccc6cc5c4; O=C(N(c3cc
    2cc1ccccc1cc2cc3)C5N(C=4N=C(N)NC(=O)C=4N
    5)C6OC(C(O)C6)COP(=O)(O)O)C    		 8-[ACETYL(ANTHRACEN-2-YL)AMINO]-2'-DEOXYGUANOSINE 5'-(DIHYDROGEN PHOSPHATE)
    10215
    8AH    		 0 C12 H18 N5 O7 P InChI=1S/C12H18N5O7P/c1-4
    -14-10(13)7-11(15-4)17(5(
    2)16-7)12-9(19)8(18)6(24-
    12)3-23-25(20,21)22/h6,8-
    9,12,18-19H,3H2,1-2H3,(H2
    ,13,14,15)(H2,20,21,22)/t
    6-,8-,9-,12-/m1/s1;
    YUHKBTJEYBIOJY-WOUKDFQISA-N    		 O=P(O)(O)OCC1OC(n2c(C)nc3c(N)nc(C)nc32)C
    (O)C1O; Cc1nc(N)c2nc(C)n([CH]3O[CH](CO[P
    ](O)(O)=O)[CH](O)[CH]3O)c2n1; Cc1nc(c2c(
    n1)n(c(n2)C)C3C(C(C(O3)COP(=O)(O)O)O)O)N
    ; Cc1nc(c2c(n1)n(c(n2)C)[C@H]3[C@@H]([C@
    @H]([C@H](O3)COP(=O)(O)O)O)O)N; Cc1nc(N)
    c2nc(C)n([C@@H]3O[C@H](CO[P](O)(O)=O)[C@
    @H](O)[C@H]3O)c2n1    		 5'-O-(dihydroxyphosphanyl)-2,8-dimethyladenosine
    10216
    8AI
    CHEMBL600773
    ZINC000004350610    		 1 C18 H19 F N2 InChI=1S/C18H19FN2/c19-13
    -9-7-12(8-10-13)11-21-16-
    5-1-3-14(16)18(20)15-4-2-
    6-17(15)21/h7-10,20H,1-6,
    11H2;
    DTKPOBDBQAIYNS-UHFFFAOYSA-N    		 c1cc(ccc1CN2C3=C(CCC3)C(=N)C4=C2CCC4)F;
    Fc1ccc(CN2C3=C(CCC3)C(=N)C4=C2CCC4)cc1    		 2-[(4-fluorophenyl)methyl]-2-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),3(7)-dien-8-imine
    10217
    8AJ
    CHEMBL337420
    ZINC000027329107    		 8 C20 H19 Cl N4 InChI=1S/C20H19ClN4/c1-24
    (2)11-10-19-22-23-20-13-1
    6(14-6-4-3-5-7-14)17-12-1
    5(21)8-9-18(17)25(19)20/h
    3-9,12-13H,10-11H2,1-2H3;
    LYLASWLQCMKZAT-UHFFFAOYSA-N    		 c4c(Cl)cc1c(n3c(cc1c2ccccc2)nnc3CCN(C)C)
    c4; CN(C)CCc1nnc2n1c3ccc(cc3c(c2)c4ccccc
    4)Cl; CN(C)CCc1nnc2cc(c3ccccc3)c4cc(Cl)c
    cc4n12    		 2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine;
    PF-02929366
    10218
    8AK
    ZINC000071186148    		 1 C11 H16 N2 O2 InChI=1S/C11H16N2O2/c1-7(
    2)13(9-4-5-9)11(14)10-6-8
    (3)15-12-10/h6-7,9H,4-5H2
    ,1-3H3;
    KOQGLXMVOJEOLV-UHFFFAOYSA-N    		 Cc1cc(no1)C(=O)N(C1CC1)C(C)C; Cc1cc(no1)
    C(=O)N(C2CC2)C(C)C; CC(C)N(C1CC1)C(=O)c2
    cc(C)on2    		 N-cyclopropyl-5-methyl-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
    10219
    8AM    		 1 C20 H28 F N9 O2 InChI=1S/C20H28FN9O2/c1-6
    -15(31)23-13-9-29(7-12(13
    )21)20-25-17(24-14-8-28(4
    )27-19(14)32-5)16-18(26-2
    0)30(10-22-16)11(2)3/h8,1
    0-13H,6-7,9H2,1-5H3,(H,23
    ,31)(H,24,25,26)/t12-,13-
    /m1/s1;
    MJLFLAORJNTNDV-CHWSQXEVSA-N    		 CCC(=O)N[CH]1CN(C[CH]1F)c2nc(Nc3cn(C)nc3
    OC)c4ncn(C(C)C)c4n2; CCC(=O)NC1CN(CC1F)c
    2nc(c3c(n2)n(cn3)C(C)C)Nc4cn(nc4OC)C; CC
    C(=O)N[C@@H]1CN(C[C@H]1F)c2nc(c3c(n2)n(c
    n3)C(C)C)Nc4cn(nc4OC)C; CCC(=O)N[C@@H]1C
    N(C[C@H]1F)c2nc(Nc3cn(C)nc3OC)c4ncn(C(C)
    C)c4n2; C1C(NC(=O)CC)C(CN1c3nc(Nc2cn(C)n
    c2OC)c4c(n3)n(cn4)C(C)C)F    		 N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
    10220
    8AN
    ZINC000004097312    		 1 C10 H15 N6 O6 P InChI=1S/C10H15N6O6P/c11-
    5-4(1-21-23(18,19)20)22-1
    0(7(5)17)16-3-15-6-8(12)1
    3-2-14-9(6)16/h2-5,7,10,1
    7H,1,11H2,(H2,12,13,14)(H
    2,18,19,20)/t4-,5-,7-,10-
    /m1/s1;
    WIVGZDLLXCRANL-QYYRPYCUSA-N    		 O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3N
    ; N[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)
    n2cnc3c(N)ncnc23; c1nc(c2c(n1)n(cn2)C3C(
    C(C(O3)COP(=O)(O)O)N)O)N; N[C@H]1[C@@H](
    O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N
    )ncnc23; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](
    [C@@H]([C@H](O3)COP(=O)(O)O)N)O)N    		 3'-amino-3'-deoxyadenosine 5'-(dihydrogen phosphate)
    10221
    8AO    		 5 C31 H27 F3 N4 O3 S InChI=1S/C31H27F3N4O3S/c1
    -18(2)30(26(16-35)28(36)4
    1-29-27(30)19(3)37-38-29)
    23-13-22(14-24(15-23)31(3
    2,33)34)21-9-11-25(12-10-
    21)42(39,40)17-20-7-5-4-6
    -8-20/h4-15,18H,17,36H2,1
    -3H3,(H,37,38)/t30-/m0/s1;
    PGTUNNBRJSLXTJ-PMERELPUSA-N    		 Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(
    F)(F)F)c4ccc(cc4)S(=O)(=O)Cc5ccccc5)C(C)
    C)C#N)N; Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(
    c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)Cc5ccccc5
    )C(C)C)C#N)N; CC(C)[C@]1(c2cc(cc(c2)C(F)
    (F)F)c3ccc(cc3)[S](=O)(=O)Cc4ccccc4)C(=C
    (N)Oc5n[nH]c(C)c15)C#N; CC(C)[C]1(c2cc(c
    c(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)Cc4cc
    ccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N    		 (4~{S})-6-azanyl-3-methyl-4-[3-[4-(phenylmethyl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2 ,3-c]pyrazole-5-carbonitrile;
    (S)-6-amino-4-(4'-(benzylsulfonyl)-5-(trifluoromethyl)-[1,1'-biphenyl]-3-yl)-4-isopropyl-3-methyl-2,4-dihydropyrano[2,3 -c]pyrazole-5-carbonitrile
    10222
    8AP
    CHEMBL435747
    DB07281
    ZINC000010339550    		 1 C12 H13 N3 InChI=1S/C12H13N3/c13-12-
    11(7-4-8-14-12)15-9-10-5-
    2-1-3-6-10/h1-8,15H,9H2,(
    H2,13,14);
    MUKAGFLFIMVSQN-UHFFFAOYSA-N    		 Nc1ncccc1NCc2ccccc2; n2cccc(NCc1ccccc1)c
    2N; c1ccc(cc1)CNc2cccnc2N    		 N~3~-BENZYLPYRIDINE-2,3-DIAMINE
    10223
    8AQ
    CHEMBL5185276    		 1 C15 H21 N O3 InChI=1S/C15H21NO3/c1-18-
    14-9-12(7-8-13(14)15(16)1
    7)19-10-11-5-3-2-4-6-11/h
    7-9,11H,2-6,10H2,1H3,(H2,
    16,17);
    AELPJNFNRYUNNH-UHFFFAOYSA-N    		 COc1cc(OCC2CCCCC2)ccc1C(N)=O; COc1cc(ccc
    1C(=O)N)OCC2CCCCC2    		 4-(cyclohexylmethoxy)-2-methoxy-benzamide
    10224
    8AR    		 2 As H O4 InChI=1S/AsH3O4/c2-1(3,4)
    5/h(H3,2,3,4,5)/p-2;
    DJHGAFSJWGLOIV-UHFFFAOYSA-L    		 [O-][As]([O-])(=O)O; O[As]([O-])([O-])=O
    ; O[As](=O)([O-])[O-]    		 hydrogen arsenate
    10225
    8AS
    CHEMBL1623240
    ZINC000001235155    		 0 C7 H13 N O3 InChI=1S/C7H13NO3/c9-7(10
    )1-2-8-3-5-11-6-4-8/h1-6H
    2,(H,9,10);
    YUYHRSGXZZVNMS-UHFFFAOYSA-N    		 C1COCCN1CCC(=O)O; O=C(CCN1CCOCC1)O; OC(=
    O)CCN1CCOCC1    		 3-(morpholin-4-yl)propanoic acid
    10226
    8AT    		 5 C11 H12 N2 InChI=1S/C11H12N2/c1-8-7-
    10(12)9-5-3-4-6-11(9)13(8
    )2/h3-7,12H,1-2H3/b12-10+;
    LUHYAOUKGPHLIP-ZRDIBKRKSA-N    		 CN1C(=CC(=N)c2ccccc12)C; CC1=CC(=N)c2ccc
    cc2N1C; [H]/N=C/1\C=C(N(c2c1cccc2)C)C    		 1,2-dimethylquinolin-4-imine
    10227
    8AU    		 5 C24 H20 Cl F3 N4 O InChI=1S/C24H20ClF3N4O/c1
    -12(2)23(18(11-29)21(30)3
    3-22-20(23)13(3)31-32-22)
    15-8-14(9-16(10-15)24(26,
    27)28)17-6-4-5-7-19(17)25
    /h4-10,12H,30H2,1-3H3,(H,
    31,32)/t23-/m0/s1;
    MHJHVTMVGRIZDH-QHCPKHFHSA-N    		 Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(
    F)(F)F)c4ccccc4Cl)C(C)C)C#N)N; Cc1c2c(n[
    nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4cccc
    c4Cl)C(C)C)C#N)N; CC(C)[C]1(c2cc(cc(c2)C
    (F)(F)F)c3ccccc3Cl)C(=C(N)Oc4n[nH]c(C)c1
    4)C#N; CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3
    ccccc3Cl)C(=C(N)Oc4n[nH]c(C)c14)C#N    		 (4~{S})-6-azanyl-4-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5- carbonitrile;
    (S)-6-amino-4-(2'-chloro-5-(trifluoromethyl)-[1,1-biphenyl]-3-yl)-4-isopropyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole -5-carbonitrile
    10228
    8AV
    ZINC000035677023    		 0 C8 H18 N2 InChI=1S/C8H18N2/c9-6-8(1
    0)7-4-2-1-3-5-7/h7-8H,1-6
    ,9-10H2/t8-/m1/s1;
    ZGITYUSQHMGSRF-MRVPVSSYSA-N    		 NC[CH](N)C1CCCCC1; NC(C1CCCCC1)CN; C1CCC
    (CC1)C(CN)N; C1CCC(CC1)[C@@H](CN)N; NC[C
    @@H](N)C1CCCCC1    		 (1S)-1-cyclohexylethane-1,2-diamine
    10229
    8AW
    ZINC000095921029    		 1 C28 H35 N3 O3 S InChI=1S/C28H35N3O3S/c1-3
    -21(2)27(32)30-24(16-22-1
    0-6-4-7-11-22)14-15-25(17
    -23-12-8-5-9-13-23)31-28(
    33)34-19-26-18-29-20-35-2
    6/h4-13,18,20-21,24-25H,3
    ,14-17,19H2,1-2H3,(H,30,3
    2)(H,31,33)/t21-,24+,25+/
    m0/s1;
    BKYKAZAUMANNMI-FTBPSBKWSA-N    		 CC[CH](C)C(=O)N[CH](CC[CH](Cc1ccccc1)NC(
    =O)OCc2scnc2)Cc3ccccc3; O=C(OCc1scnc1)NC
    (Cc2ccccc2)CCC(NC(=O)C(C)CC)Cc3ccccc3; C
    C[C@H](C)C(=O)N[C@H](CC[C@H](Cc1ccccc1)N
    C(=O)OCc2cncs2)Cc3ccccc3; CC[C@H](C)C(=O
    )N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc2scnc
    2)Cc3ccccc3; CCC(C)C(=O)NC(CCC(Cc1ccccc1
    )NC(=O)OCc2cncs2)Cc3ccccc3    		 1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate
    10230
    8AX
    CHEMBL1824855
    ZINC000072181169    		 2 C21 H27 Cl F2 N4 O InChI=1S/C21H27ClF2N4O/c1
    -14-7-18(28-20(25)8-14)9-
    15-11-27-12-19(15)29-6-5-
    26-13-21(23,24)16-3-2-4-1
    7(22)10-16/h2-4,7-8,10,15
    ,19,26-27H,5-6,9,11-13H2,
    1H3,(H2,25,28)/t15-,19+/m
    1/s1;
    UAYPWJGHCQAPDA-BEFAXECRSA-N    		 Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3cccc(c3)C
    l)(F)F; Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(
    F)(F)c3cccc(Cl)c3)c1; Clc1cccc(c1)C(F)(F
    )CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C; Cc1cc(N)
    nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3cccc(
    Cl)c3)c1; Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H
    ]2OCCNCC(c3cccc(c3)Cl)(F)F    		 6-{[(3R,4R)-4-(2-{[2-(3-chlorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    10231
    8AY    		 0 C13 H16 N2 O2 S InChI=1S/C13H16N2O2S/c1-7
    (2)8-3-4-10-11(5-8)18-12(
    15-10)6-9(14)13(16)17/h3-
    5,7,9H,6,14H2,1-2H3,(H,16
    ,17)/t9-/m0/s1;
    FHFZVXAZMGSTPH-VIFPVBQESA-N    		 CC(C)c1ccc2nc(C[CH](N)C(O)=O)sc2c1; C(C)
    (C)c2cc1c(nc(s1)CC(N)C(=O)O)cc2; CC(C)c1
    ccc2c(c1)sc(n2)CC(C(=O)O)N; CC(C)c1ccc2n
    c(C[C@H](N)C(O)=O)sc2c1; CC(C)c1ccc2c(c1
    )sc(n2)C[C@@H](C(=O)O)N    		 3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanine
    10232
    8AZ
    ZINC000584905433    		 0 C9 H14 N5 O8 P InChI=1S/C9H14N5O8P/c15-5
    -3(1-21-23(18,19)20)22-9(
    6(5)16)14-7-4(12-13-14)8(
    17)11-2-10-7/h2-3,5-6,8-9
    ,15-17H,1H2,(H,10,11)(H2,
    18,19,20)/t3-,5-,6-,8-,9-
    /m1/s1;
    SBZIEWBNPJQPBV-TWZMMTIKSA-N    		 C1=Nc2c(nnn2[C@H]3[C@@H]([C@@H]([C@H](O3
    )COP(=O)(O)O)O)O)[C@H](N1)O; O[CH]1NC=Nc
    2n(nnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O
    )[CH]3O; C1=Nc2c(nnn2C3C(C(C(O3)COP(=O)(
    O)O)O)O)C(N1)O; O[C@H]1NC=Nc2n(nnc12)[C@
    @H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3
    O    		 8-aza-nebularine-5'-monophosphate
    10233
    8B0    		 5 C25 H20 F3 N5 O InChI=1S/C25H20F3N5O/c1-1
    3(2)24(20(12-30)22(31)34-
    23-21(24)14(3)32-33-23)17
    -8-16(9-18(10-17)25(26,27
    )28)19-7-5-4-6-15(19)11-2
    9/h4-10,13H,31H2,1-3H3,(H
    ,32,33)/t24-/m0/s1;
    ZYSRKKYQJKRKDR-DEOSSOPVSA-N    		 CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3C
    #N)C(=C(N)Oc4n[nH]c(C)c14)C#N; Cc1c2c(n[
    nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4cccc
    c4C#N)C(C)C)C#N)N; CC(C)[C]1(c2cc(cc(c2)
    C(F)(F)F)c3ccccc3C#N)C(=C(N)Oc4n[nH]c(C)
    c14)C#N; Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc
    (cc(c3)C(F)(F)F)c4ccccc4C#N)C(C)C)C#N)N    		 (4~{S})-6-azanyl-4-[3-(2-cyanophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile;
    (s)-6-amino-4-(2'-cyano-5-(trifluoromethyl)-[1,1'-biphenyl]-3-yl)-4-isopropyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
    10234
    8B1
    CHEMBL4517307    		 6 C31 H47 N5 O4 S InChI=1S/C31H47N5O4S/c1-4
    -28(37)33-25(19-30-34-24-
    11-10-23(21(2)3)18-27(24)
    41-30)31(39)35-26(22-8-6-
    5-7-9-22)20-32-29(38)12-1
    3-36-14-16-40-17-15-36/h1
    0-11,18,21-22,25-26H,4-9,
    12-17,19-20H2,1-3H3,(H,32
    ,38)(H,33,37)(H,35,39)/t2
    5-,26+/m0/s1;
    CNJKDQGPBAWNRY-IZZNHLLZSA-N    		 CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(=
    O)N[C@H](CNC(=O)CCN3CCOCC3)C4CCCCC4; CCC
    (=O)N[CH](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[C
    H](CNC(=O)CCN3CCOCC3)C4CCCCC4; CCC(=O)N[
    C@@H](Cc1nc2ccc(cc2s1)C(C)C)C(=O)N[C@H](
    CNC(=O)CCN3CCOCC3)C4CCCCC4; CCC(=O)NC(Cc
    1nc2ccc(cc2s1)C(C)C)C(=O)NC(CNC(=O)CCN3C
    COCC3)C4CCCCC4; O=C(CCN1CCOCC1)NCC(NC(C(
    NC(CC)=O)Cc3sc2cc(C(C)C)ccc2n3)=O)C4CCCC
    C4    		 N-[(1S)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide
    10235
    8B2
    ZINC000001304657    		 1 C12 H18 N2 O InChI=1S/C12H18N2O/c1-10(
    13)11-2-4-12(5-3-11)14-6-
    8-15-9-7-14/h2-5,10H,6-9,
    13H2,1H3/t10-/m1/s1;
    NQOHGGYEBXCWJV-SNVBAGLBSA-N    		 CC(N)c1ccc(cc1)N1CCOCC1; C[C@H](c1ccc(cc
    1)N2CCOCC2)N; C[C@@H](N)c1ccc(cc1)N2CCOC
    C2; CC(c1ccc(cc1)N2CCOCC2)N; C[CH](N)c1c
    cc(cc1)N2CCOCC2    		 (1R)-1-[4-(morpholin-4-yl)phenyl]ethan-1-amine
    10236
    8B3    		 5 C24 H20 F4 N4 O InChI=1S/C24H20F4N4O/c1-1
    2(2)23(18(11-29)21(30)33-
    22-20(23)13(3)31-32-22)15
    -8-14(9-16(10-15)24(26,27
    )28)17-6-4-5-7-19(17)25/h
    4-10,12H,30H2,1-3H3,(H,31
    ,32)/t23-/m0/s1;
    ODGVACPFBGBPRF-QHCPKHFHSA-N    		 CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3F
    )C(=C(N)Oc4n[nH]c(C)c14)C#N; CC(C)[C]1(c
    2cc(cc(c2)C(F)(F)F)c3ccccc3F)C(=C(N)Oc4n
    [nH]c(C)c14)C#N; Cc1c2c(n[nH]1)OC(=C([C@
    @]2(c3cc(cc(c3)C(F)(F)F)c4ccccc4F)C(C)C)
    C#N)N; Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3
    )C(F)(F)F)c4ccccc4F)C(C)C)C#N)N    		 (4~{S})-6-azanyl-4-[3-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5- carbonitrile;
    (s)-6-amino-4-(2'-fluoro-5-(trifluoromethyl)-[1,1'-biphenyl]-3-yl)-4-isopropyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol e-5-carbonitrile
    10237
    8B4    		 1 C11 H16 F N5 O9 P2 InChI=1S/C11H16FN5O9P2/c1
    -11(12)7(18)6(3-24-28(22,
    23)26-27(19,20)21)25-8(11
    )5-2-14-10-9(13)15-4-16-1
    7(5)10/h2,4,6-8,18H,3H2,1
    H3,(H,22,23)(H2,13,15,16)
    (H2,19,20,21)/t6-,7-,8+,1
    1-/m1/s1;
    ITUZUOFEWXEZBP-HGIWHZBTSA-N    		 C[C@@]1([C@@H](O[C@@H]([C@H]1O)COP(=O)(O
    )OP(=O)(O)O)c2cnc3n2ncnc3N)F; CC1(C(OC(C
    1O)COP(=O)(O)OP(=O)(O)O)c2cnc3n2ncnc3N)F
    ; C[C]1(F)[CH](O)[CH](CO[P](O)(=O)O[P](O
    )(O)=O)O[CH]1c2cnc3n2ncnc3N; c2nc1c(ncnn
    1c2C3C(F)(C)C(O)C(O3)COP(OP(O)(O)=O)(O)=
    O)N; C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(=
    O)O[P](O)(O)=O)O[C@H]1c2cnc3n2ncnc3N    		 (1S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-1,4-anhydro-2-deoxy-2-fluoro-5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-2-methyl-D-ribitol
    10238
    8B5    		 1 C15 H9 Br N2 O3 InChI=1S/C15H9BrN2O3/c16-
    10-3-1-2-9(6-10)8-21-11-4
    -5-12-13(7-11)15(20)18-17
    -14(12)19/h1-7H,8H2;
    IBBBSWKNUHVKGM-UHFFFAOYSA-N    		 c1cc(cc(c1)Br)COc2ccc3c(c2)C(=O)N=NC3=O;
    Brc1cccc(COc2ccc3C(=O)N=NC(=O)c3c2)c1    		 6-[(3-bromophenyl)methoxy]phthalazine-1,4-dione
    10239
    8B6
    CHEMBL242711
    ZINC000005842977    		 1 C11 H6 O4 InChI=1S/C11H6O4/c12-10-2
    -1-6-9(15-10)5-8-7(11(6)1
    3)3-4-14-8/h1-5,13H;
    GIJHDGJRTUSBJR-UHFFFAOYSA-N    		 c1coc2c1c(c3c(c2)OC(=O)C=C3)O; Oc1c2ccoc
    2cc3OC(=O)C=Cc13    		 4-oxidanylfuro[3,2-g]chromen-7-one
    10240
    8B7    		 0 C18 H32 O15 InChI=1S/C18H32O15/c1-4-7
    (21)9(23)13(27)17(29-4)33
    -15-10(24)8(22)5(2-19)31-
    18(15)32-14-6(3-20)30-16(
    28)12(26)11(14)25/h4-28H,
    2-3H2,1H3/t4-,5+,6+,7+,8-
    ,9+,10-,11+,12+,13-,14+,1
    5+,16+,17-,18-/m0/s1;
    SNFSYLYCDAVZGP-OHWKOEMOSA-N    		 C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@
    @H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@
    H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O
    )O)O; CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC(
    C(C3O)O)O)CO)CO)O)O)O)O)O; C[C@@H]1O[C@@
    H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O
    [C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[
    C@@H]3CO)[C@@H](O)[C@H](O)[C@@H]1O; C[CH
    ]1O[CH](O[CH]2[CH](O)[CH](O)[CH](CO)O[CH
    ]2O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3CO)[C
    H](O)[CH](O)[CH]1O; C3(OC2C(OC1C(C(C(OC1
    CO)O)O)O)OC(C(C2O)O)CO)C(O)C(O)C(O)C(O3)
    C    		 6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose
    10241
    8B8
    CHEMBL405908
    ZINC000003951093    		 1 C32 H36 N6 O5 InChI=1S/C32H36N6O5/c1-31
    (18-22-19-33-27-9-5-4-8-2
    6(22)27,37-30(40)36-23-10
    -12-24(13-11-23)38(41)42)
    29(39)35-21-32(16-6-3-7-1
    7-32)28-15-14-25(43-2)20-
    34-28/h4-5,8-15,19-20,33H
    ,3,6-7,16-18,21H2,1-2H3,(
    H,35,39)(H2,36,37,40)/t31
    -/m0/s1;
    NNFUWNLENRUDHR-HKBQPEDESA-N    		 C[C@](Cc1c[nH]c2c1cccc2)(C(=O)NCC3(CCCCC
    3)c4ccc(cn4)OC)NC(=O)Nc5ccc(cc5)[N+](=O)
    [O-]; COc1ccc(nc1)C2(CCCCC2)CNC(=O)[C@](
    C)(Cc3c[nH]c4ccccc34)NC(=O)Nc5ccc(cc5)[N
    +]([O-])=O; CC(Cc1c[nH]c2c1cccc2)(C(=O)N
    CC3(CCCCC3)c4ccc(cn4)OC)NC(=O)Nc5ccc(cc5
    )[N+](=O)[O-]; COc1ccc(nc1)C2(CCCCC2)CNC
    (=O)[C](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc5cc
    c(cc5)[N+]([O-])=O    		 (2S)-3-(1H-indol-3-yl)-N-[[1-(5-methoxypyridin-2-yl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide
    10242
    8B9    		 0 C8 H15 N O5 InChI=1S/C8H15NO5/c1-4(11
    )9-7-6(12)2-5(3-10)14-8(7
    )13/h5-8,10,12-13H,2-3H2,
    1H3,(H,9,11)/t5-,6-,7+,8-
    /m0/s1;
    LLRSBEXKLNOWPS-HSNKUXOKSA-N    		 CC(=O)N[CH]1[CH](O)C[CH](CO)O[CH]1O; CC(
    =O)N[C@@H]1[C@@H](O)C[C@@H](CO)O[C@@H]1O
    ; CC(=O)NC1C(CC(OC1O)CO)O; CC(=O)N[C@@H]
    1[C@H](C[C@H](O[C@@H]1O)CO)O    		 2-acetamido-2,4-dideoxy-alpha-D-xylo-hexopyranose;
    N-[(2S,3R,4S,6S)-6-(hydroxymethyl)-2,4-bis(oxidanyl)oxan-3-yl]ethanamide;
    2-acetamido-2,4-dideoxy-alpha-D-xylo-hexose;
    2-acetamido-2,4-dideoxy-D-xylo-hexose;
    2-acetamido-2,4-dideoxy-xylo-hexose
    10243
    8BA    		 0 C10 H12 Br N5 O6 P InChI=1S/C10H12BrN5O6P/c1
    1-10-15-7-8(12)13-3-14-9(
    7)16(10)6-1-4(17)5(22-6)2
    -21-23(18,19)20/h3-6,17H,
    1-2H2,(H2,12,13,14)(H,18,
    19,20)/t4-,5+,6+/m0/s1;
    MQSWICGOHWVNLL-KVQBGUIXSA-N    		 Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)
    (=O)=O)O3)c(Br)nc12; c1nc(c2c(n1)n(c(n2)
    Br)C3CC(C(O3)COP(=O)(=O)O)O)N; c1nc(c2c(
    n1)n(c(n2)Br)[C@H]3C[C@@H]([C@H](O3)COP(
    =O)(=O)O)O)N; Nc1ncnc2n([CH]3C[CH](O)[CH
    ](CO[P](O)(=O)=O)O3)c(Br)nc12    		 8-bromo-deoxyadenosine-5'-monophosphate
    10244
    8BB    		 0 C10 H16 N2 O3 S InChI=1S/C10H16N2O3S/c11-
    8(5-16)12-9(13)6-1-3-7(4-
    2-6)10(14)15/h5-7,16H,1-4
    ,11H2,(H,12,13)(H,14,15)/
    b8-5+/t6-,7-;
    CDTJVPQETGXMJI-YMPIFHGYSA-N    		 C1CC(CCC1C(=O)N/C(=C/S)/N)C(=O)O; C1CC(C
    CC1C(=O)NC(=CS)N)C(=O)O; NC(NC(=O)[CH]1C
    C[CH](CC1)C(O)=O)=CS; O=C(O)C1CCC(C(=O)N
    C(=C\S)\N)CC1; N\C(NC(=O)[C@H]1CC[C@@H](
    CC1)C(O)=O)=C/S    		 trans-4-{[(E)-1-amino-2-sulfanylethenyl]carbamoyl}cyclohexanecarboxylic acid
    10245
    8BC
    ZINC000000166840    		 1 C9 H8 F N O3 InChI=1S/C9H8FNO3/c1-5(12
    )11-7-4-2-3-6(10)8(7)9(13
    )14/h2-4H,1H3,(H,11,12)(H
    ,13,14);
    IWTHKNXLQDASPO-UHFFFAOYSA-N    		 CC(=O)Nc1cccc(c1C(=O)O)F; CC(=O)Nc1cccc(
    F)c1C(O)=O; O=C(C)Nc1cccc(F)c1C(=O)O    		 2-acetamido-6-fluorobenzoic acid
    10246
    8BD
    DB07282
    ZINC000064426426    		 2 C11 H13 N O4 InChI=1S/C11H13NO4/c1-15-
    10-5-3-2-4-9(10)8-12-16-7
    -6-11(13)14/h2-5,8H,6-7H2
    ,1H3,(H,13,14)/b12-8-;
    HNYXMVDBRIIJGT-WQLSENKSSA-N    		 COc1ccccc1C=NOCCC(O)=O; COc1ccccc1C=NOCC
    C(=O)O; COc1ccccc1\C=N/OCCC(=O)O; O=C(O)
    CCO\N=C/c1ccccc1OC; COc1ccccc1\C=N/OCCC(
    O)=O    		 3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid;
    (E)-3-(2-methoxybenzylideneaminooxy)propanoic acid
    10247
    8BE
    CHEMBL5198615    		 1 C15 H14 Br N O3 InChI=1S/C15H14BrNO3/c1-1
    9-14-8-12(5-6-13(14)15(17
    )18)20-9-10-3-2-4-11(16)7
    -10/h2-8H,9H2,1H3,(H2,17,
    18);
    XLCVIUNLASFRSY-UHFFFAOYSA-N    		 COc1cc(ccc1C(=O)N)OCc2cccc(c2)Br; COc1cc
    (OCc2cccc(Br)c2)ccc1C(N)=O    		 4-[(3-bromophenyl)methoxy]-2-methoxy-benzamide
    10248
    8BF    		 1 C31 H44 O4 InChI=1S/C31H44O4/c1-20(6
    -4-8-28(33)24-11-13-25(32
    )14-12-24)26-15-16-27-23(
    7-5-17-31(26,27)3)10-9-22
    -18-29(34)21(2)30(35)19-2
    2/h9-14,20,26-30,32-35H,2
    ,4-8,15-19H2,1,3H3/b23-10
    +/t20-,26-,27+,28-,29-,30
    -,31-/m1/s1;
    YBYKLULOUNBMJL-PJZOPEKWSA-N    		 C[CH](CCC[CH](O)c1ccc(O)cc1)[CH]2CC[CH]3
    C(CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4
    ; C[C@H](CCC[C@H](c1ccc(cc1)O)O)[C@H]2CC
    [C@@H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](C(=C)
    [C@@H](C4)O)O)C; C[C@H](CCC[C@@H](O)c1cc
    c(O)cc1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C
    =C\4C[C@@H](O)C(=C)[C@H](O)C\4; CC(CCCC(
    c1ccc(cc1)O)O)C2CCC3C2(CCCC3=CC=C4CC(C(=
    C)C(C4)O)O)C    		 (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{R})-6-(4-hydroxyphenyl)-6-oxidanyl-hexan-2-yl]-7~{ a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol;
    25RS-(Hydroxyphenyl)-2-methylidene-19,26,27-trinor-1,25-dihydroxyvitamin D3
    10249
    8BG    		 2 C29 H39 N3 O7 S InChI=1S/C29H39N3O7S/c1-1
    9(2)17-32(40(35,36)22-10-
    8-21(30)9-11-22)29(13-14-
    29)26(33)24(16-20-6-4-3-5
    -7-20)31-28(34)39-25-18-3
    8-27-23(25)12-15-37-27/h3
    -11,19,23-27,33H,12-18,30
    H2,1-2H3,(H,31,34)/t23-,2
    4-,25-,26-,27+/m0/s1;
    WFENPWNMNFDXOO-JSLVBRCRSA-N    		 c5c(S(N(C1(CC1)C(C(NC(OC2COC3C2CCO3)=O)C
    c4ccccc4)O)CC(C)C)(=O)=O)ccc(c5)N; CC(C)
    CN(C1(CC1)[C@@H](O)[C@H](Cc2ccccc2)NC(=O
    )O[C@H]3CO[C@H]4OCC[C@@H]34)[S](=O)(=O)c
    5ccc(N)cc5; CC(C)CN(C1(CC1)[CH](O)[CH](C
    c2ccccc2)NC(=O)O[CH]3CO[CH]4OCC[CH]34)[S
    ](=O)(=O)c5ccc(N)cc5; CC(C)CN(C1(CC1)[C@
    H]([C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@@H]
    4[C@H]3CCO4)O)S(=O)(=O)c5ccc(cc5)N; CC(C
    )CN(C1(CC1)C(C(Cc2ccccc2)NC(=O)OC3COC4C3
    CCO4)O)S(=O)(=O)c5ccc(cc5)N    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2S)-1-(1-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}cyclopropyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
    10250
    8BH
    CHEMBL65827
    ZINC000012352657    		 4 C15 H10 N6 InChI=1S/C15H10N6/c16-6-9
    (14-12(7-17)15(18)21-20-1
    4)5-10-8-19-13-4-2-1-3-11
    (10)13/h1-5,8,19H,(H3,18,
    20,21)/b9-5+;
    OJMXHLJIMZMFGX-WEVVVXLNSA-N    		 c1ccc2c(c1)c(c[nH]2)/C=C(\C#N)/c3c(c([nH
    ]n3)N)C#N; Nc1[nH]nc(C(=Cc2c[nH]c3ccccc2
    3)C#N)c1C#N; c1ccc2c(c1)c(c[nH]2)C=C(C#N
    )c3c(c([nH]n3)N)C#N; Nc1[nH]nc(C(=C/c2c[
    nH]c3ccccc23)/C#N)c1C#N    		 5-azanyl-3-[(~{Z})-1-cyano-2-(1~{H}-indol-3-yl)ethenyl]-1~{H}-pyrazole-4-carbonitrile;
    Tyrphostin AG 1112
    10251
    8BI
    ZINC000225449548    		 1 C12 H21 N3 InChI=1S/C12H21N3/c1-9-6-
    12(2,3)7-11(9)13-8-10-4-5
    -14-15-10/h4-5,9,11,13H,6
    -8H2,1-3H3,(H,14,15)/t9-,
    11-/m1/s1;
    VJSXSAJVDGYBFZ-MWLCHTKSSA-N    		 C[C@@H]1CC(C[C@H]1NCc2cc[nH]n2)(C)C; C[C
    @@H]1CC(C)(C)C[C@H]1NCc2cc[nH]n2; CC1(C)
    CC(NCc2cc[NH]n2)C(C)C1; CC1CC(CC1NCc2cc[
    nH]n2)(C)C; C[CH]1CC(C)(C)C[CH]1NCc2cc[n
    H]n2    		 (1R,2R)-2,4,4-trimethyl-N-[(1H-pyrazol-3-yl)methyl]cyclopentan-1-amine
    10252
    8BJ
    CHEMBL1213603
    ZINC000016052637    		 2 C9 H16 N2 O4 S InChI=1S/C9H16N2O4S/c1-2-
    10-9-11-5-7(14)6(13)4(3-1
    2)15-8(5)16-9/h4-8,12-14H
    ,2-3H2,1H3,(H,10,11)/t4-,
    5-,6-,7-,8-/m1/s1;
    PPAIMZHKIXDJRN-FMDGEEDCSA-N    		 CCN=C1NC2C(C(C(OC2S1)CO)O)O; CCN=C1N[CH]
    2[CH](O)[CH](O)[CH](CO)O[CH]2S1; C2(CO)C
    (O)C(C1NC(/SC1O2)=N/CC)O; CCN=C1N[C@@H]2
    [C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1; C
    C/N=C\1/N[C@@H]2[C@H]([C@@H]([C@H](O[C@@
    H]2S1)CO)O)O    		 (2Z,3aR,5R,6S,7R,7aR)-2-(ethylimino)-5-(hydroxymethyl)hexahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;
    Thiamet G
    10253
    8BK
    CHEMBL5185078    		 1 C11 H10 N2 O2 S InChI=1S/C11H10N2O2S/c12-
    11(14)8-1-3-9(4-2-8)15-6-
    10-5-13-7-16-10/h1-5,7H,6
    H2,(H2,12,14);
    QVXUTHMJYRUHJT-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)N)OCc2cncs2; NC(=O)c1ccc(O
    Cc2scnc2)cc1    		 4-(1,3-thiazol-5-ylmethoxy)benzamide
    10254
    8BL
    CHEMBL4084385    		 1 C31 H42 O4 InChI=1S/C31H42O4/c1-20(6
    -4-8-28(33)24-11-13-25(32
    )14-12-24)26-15-16-27-23(
    7-5-17-31(26,27)3)10-9-22
    -18-29(34)21(2)30(35)19-2
    2/h9-14,20,26-27,29-30,32
    ,34-35H,2,4-8,15-19H2,1,3
    H3/b23-10+/t20-,26-,27+,2
    9-,30-,31-/m1/s1;
    AVOJSQKILRAHNA-SLEIQBAPSA-N    		 C[CH](CCCC(=O)c1ccc(O)cc1)[CH]2CC[CH]3C(
    CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4;
    CC(CCCC(=O)c1ccc(cc1)O)C2CCC3C2(CCCC3=CC
    =C4CC(C(=C)C(C4)O)O)C; C[C@H](CCCC(=O)c1
    ccc(cc1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=
    C\C=C4C[C@H](C(=C)[C@@H](C4)O)O)C; C[C@H
    ](CCCC(=O)c1ccc(O)cc1)[C@H]2CC[C@H]3C(/C
    CC[C@]23C)=C/C=C/4C[C@@H](O)C(=C)[C@H](O
    )C/4    		 (5~{R})-5-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexyl idene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-1-(4-hydroxyphenyl)hexan-1-one;
    25-(hydroxyphenyl)-2-methylidene-19,26,27-trinor-25-oxo-1-hydroxyvitamin D3
    10255
    8BM
    CHEMBL4206604    		 2 C25 H35 N9 O InChI=1S/C25H35N9O/c1-17(
    2)34-16-26-22-23(27-19-5-
    7-21(8-6-19)32-13-11-31(4
    )12-14-32)29-25(30-24(22)
    34)28-20-9-10-33(15-20)18
    (3)35/h5-8,16-17,20H,9-15
    H2,1-4H3,(H2,27,28,29,30)
    /t20-/m0/s1;
    ACTNABQUCQIOKX-FQEVSTJZSA-N    		 C1CC(CN1C(C)=O)Nc5nc(Nc3ccc(N2CCN(C)CC2)
    cc3)c4ncn(c4n5)C(C)C; CC(C)n1cnc2c1nc(nc
    2Nc3ccc(cc3)N4CCN(CC4)C)NC5CCN(C5)C(=O)C
    ; CC(C)n1cnc2c(Nc3ccc(cc3)N4CCN(C)CC4)nc
    (N[C@H]5CCN(C5)C(C)=O)nc12; CC(C)n1cnc2c
    (Nc3ccc(cc3)N4CCN(C)CC4)nc(N[CH]5CCN(C5)
    C(C)=O)nc12; CC(C)n1cnc2c1nc(nc2Nc3ccc(c
    c3)N4CCN(CC4)C)N[C@H]5CCN(C5)C(=O)C    		 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium;
    1-[(3S)-3-{[6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]amino}pyrrolidin-1-yl]ethan-1-one
    10256
    8BN
    CHEMBL4297583
    DB16690    		 1 C20 H19 F2 N3 O3 InChI=1S/C20H19F2N3O3/c1-
    10-23-14-6-11(20(26)25(2)
    3)7-17(19(14)24-10)28-15-
    4-5-27-16-9-12(21)8-13(22
    )18(15)16/h6-9,15H,4-5H2,
    1-3H3,(H,23,24)/t15-/m0/s
    1;
    CLIQCDHNPDMGSL-HNNXBMFYSA-N    		 CN(C)C(=O)c1cc2[nH]c(C)nc2c(O[CH]3CCOc4c
    c(F)cc(F)c34)c1; Cc1[nH]c2cc(cc(c2n1)O[C
    @H]3CCOc4c3c(cc(c4)F)F)C(=O)N(C)C; CN(C)
    C(=O)c1cc2[nH]c(C)nc2c(O[C@H]3CCOc4cc(F)
    cc(F)c34)c1; Cc1[nH]c2cc(cc(c2n1)OC3CCOc
    4c3c(cc(c4)F)F)C(=O)N(C)C    		 Tegoprazan
    10257
    8BO    		 1 C32 H46 O4 InChI=1S/C32H46O4/c1-21(7
    -5-9-31(36-4)25-12-14-26(
    33)15-13-25)27-16-17-28-2
    4(8-6-18-32(27,28)3)11-10
    -23-19-29(34)22(2)30(35)2
    0-23/h10-15,21,27-31,33-3
    5H,2,5-9,16-20H2,1,3-4H3/
    b24-11+/t21-,27-,28+,29-,
    30-,31+,32-/m1/s1;
    LNLTYAYGVNOEBQ-CLQLOTFESA-N    		 CO[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2C(/CC
    C[C@]12C)=C/C=C3/C[C@@H](O)C(=C)[C@H](O)
    C3)c4ccc(O)cc4; CO[CH](CCC[CH](C)[CH]1CC
    [CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH]
    (O)C3)c4ccc(O)cc4; CC(CCCC(c1ccc(cc1)O)O
    C)C2CCC3C2(CCCC3=CC=C4CC(C(=C)C(C4)O)O)C
    ; C[C@H](CCC[C@@H](c1ccc(cc1)O)OC)[C@H]2
    CC[C@@H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](C(=
    C)[C@@H](C4)O)O)C    		 (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{S})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol;
    25RS-(hydroxyphenyl)-25-methoxy-2-methylidene-19,26,27-trinor-1-hydroxyvitamin D3
    10258
    8BP    		 1 C19 H26 F N9 O InChI=1S/C19H26FN9O/c1-5-
    15(30)24-14-9-28(8-13(14)
    20)19-25-17(23-12-6-22-27
    (4)7-12)16-18(26-19)29(10
    -21-16)11(2)3/h6-7,10-11,
    13-14H,5,8-9H2,1-4H3,(H,2
    4,30)(H,23,25,26)/t13-,14
    -/m1/s1;
    CGULPICMFDDQRH-ZIAGYGMSSA-N    		 C1C(NC(CC)=O)C(CN1c3nc(Nc2cn(C)nc2)c4c(n
    3)n(cn4)C(C)C)F; CCC(=O)NC1CN(CC1F)c2nc(
    c3c(n2)n(cn3)C(C)C)Nc4cnn(c4)C; CCC(=O)N
    [C@@H]1CN(C[C@H]1F)c2nc(Nc3cnn(C)c3)c4nc
    n(C(C)C)c4n2; CCC(=O)N[C@@H]1CN(C[C@H]1F
    )c2nc(c3c(n2)n(cn3)C(C)C)Nc4cnn(c4)C; CC
    C(=O)N[CH]1CN(C[CH]1F)c2nc(Nc3cnn(C)c3)c
    4ncn(C(C)C)c4n2    		 N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
    10259
    8BQ
    ZINC000584905428    		 1 C19 H16 F N3 O2 InChI=1S/C19H16FN3O2/c20-
    13-3-1-2-12(6-13)18(24)16
    -9-21-8-15(16)11-4-5-14-1
    7(7-11)22-10-23-19(14)25/
    h1-7,10,15-16,21H,8-9H2,(
    H,22,23,25)/t15-,16+/m1/s
    1;
    POKNNHZYSUAARX-CVEARBPZSA-N    		 c1cc(cc(c1)F)C(=O)C2CNCC2c3ccc4c(c3)N=CN
    C4=O; Fc1cccc(c1)C(=O)[CH]2CNC[CH]2c3ccc
    4C(=O)NC=Nc4c3; Fc1cccc(c1)C(=O)[C@H]2CN
    C[C@@H]2c3ccc4C(=O)NC=Nc4c3; c1cc(cc(c1)
    F)C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4
    =O    		 7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
    10260
    8BR
    CHEMBL1230617
    DB03349
    ZINC000013527361    		 8 C10 H13 Br N5 O7 P InChI=1S/C10H13BrN5O7P/c1
    1-10-15-4-7(12)13-2-14-8(
    4)16(10)9-6(18)5(17)3(23-
    9)1-22-24(19,20)21/h2-3,5
    -6,9,17-18H,1H2,(H2,12,13
    ,14)(H2,19,20,21)/t3-,5-,
    6-,9-/m1/s1;
    DNPIJKNXFSPNNY-UUOKFMHZSA-N    		 c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)COP(=O)
    (O)O)O)O)N; Brc2nc1c(ncnc1n2C3OC(C(O)C3O
    )COP(=O)(O)O)N; Nc1ncnc2n([CH]3O[CH](CO[
    P](O)(O)=O)[CH](O)[CH]3O)c(Br)nc12; Nc1n
    cnc2n([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H]
    (O)[C@H]3O)c(Br)nc12; c1nc(c2c(n1)n(c(n2
    )Br)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)
    (O)O)O)O)N    		 8-BROMO-ADENOSINE-5'-MONOPHOSPHATE
    10261
    8BS    		 11 C18 H24 F N9 O2 InChI=1S/C18H24FN9O2/c1-5
    -13(29)21-11-8-28(6-10(11
    )19)18-23-15(14-16(24-18)
    26(2)9-20-14)22-12-7-27(3
    )25-17(12)30-4/h7,9-11H,5
    -6,8H2,1-4H3,(H,21,29)(H,
    22,23,24)/t10-,11-/m1/s1;
    XWNKXCUQRQRAFF-GHMZBOCLSA-N    		 CCC(=O)NC1CN(CC1F)c2nc(c3c(n2)n(cn3)C)Nc
    4cn(nc4OC)C; CCC(=O)N[CH]1CN(C[CH]1F)c2n
    c(Nc3cn(C)nc3OC)c4ncn(C)c4n2; C1C(NC(CC)
    =O)C(CN1c3nc(Nc2cn(C)nc2OC)c4c(n3)n(cn4)
    C)F; CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(Nc3
    cn(C)nc3OC)c4ncn(C)c4n2; CCC(=O)N[C@@H]1
    CN(C[C@H]1F)c2nc(c3c(n2)n(cn3)C)Nc4cn(nc
    4OC)C    		 N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
    10262
    8BT
    ZINC000000304622    		 1 C6 H13 N O2 S InChI=1S/C6H13NO2S/c1-10(
    8,9)7-6-4-2-3-5-6/h6-7H,2
    -5H2,1H3;
    IJXUJLYIQLLJEP-UHFFFAOYSA-N    		 C[S](=O)(=O)NC1CCCC1; CS(=O)(=O)NC1CCCC1
    ; O=S(=O)(C)NC1CCCC1    		 N-cyclopentylmethanesulfonamide
    10263
    8BU    		 2 C11 H17 F N5 O12 P3 InChI=1S/C11H17FN5O12P3/c
    12-11(31(22,23)29-32(24,2
    5)26)30(20,21)27-1-4-6(18
    )7(19)10(28-4)17-3-16-5-8
    (13)14-2-15-9(5)17/h2-4,6
    -7,10-11,18-19H,1H2,(H,20
    ,21)(H,22,23)(H2,13,14,15
    )(H2,24,25,26)/t4-,6-,7-,
    10-,11+/m1/s1;
    XKSDFFGXFUDVBD-MYGYUQIRSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)([C@H](F)P(=O)(O)OP(=O)(O)
    O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO
    [P](O)(=O)[CH](F)[P](O)(=O)O[P](O)(O)=O)
    [CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[
    C@H](CO[P](O)(=O)[C@H](F)[P](O)(=O)O[P](
    O)(O)=O)[C@@H](O)[C@H]3O; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)COP(=O)(C(F)P(=O)(O)OP(=O
    )(O)O)O)O)O)N    		 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[(S)-fluoranyl-[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid
    10264
    8BV
    CHEMBL4093989
    ZINC000000083593    		 4 C10 H13 N O2 InChI=1S/C10H13NO2/c1-7(2
    )13-9-6-4-3-5-8(9)10(11)1
    2/h3-7H,1-2H3,(H2,11,12);
    BTHLVVULQLRTBK-UHFFFAOYSA-N    		 c1ccc(c(c1)OC(C)C)C(=O)N; CC(C)Oc1ccccc1
    C(=O)N; CC(C)Oc1ccccc1C(N)=O    		 2-[(propan-2-yl)oxy]benzamide
    10265
    8BW    		 1 C13 H12 N2 O3 InChI=1S/C13H12N2O3/c16-1
    2-10-5-4-9(18-7-8-2-1-3-8
    )6-11(10)13(17)15-14-12/h
    4-6,8H,1-3,7H2;
    NWOORGOMYQAWAE-UHFFFAOYSA-N    		 c1cc2c(cc1OCC3CCC3)C(=O)N=NC2=O; O=C1N=N
    C(=O)c2cc(OCC3CCC3)ccc12    		 6-(cyclobutylmethoxy)phthalazine-1,4-dione
    10266
    8BX
    CHEMBL1824856
    ZINC000072181062    		 2 C21 H27 Cl F2 N4 O InChI=1S/C21H27ClF2N4O/c1
    -14-8-16(28-20(25)9-14)10
    -15-11-27-12-19(15)29-7-6
    -26-13-21(23,24)17-4-2-3-
    5-18(17)22/h2-5,8-9,15,19
    ,26-27H,6-7,10-13H2,1H3,(
    H2,25,28)/t15-,19+/m1/s1;
    JVSYUOBMDVYGPZ-BEFAXECRSA-N    		 Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3ccccc3Cl)
    (F)F; Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNC
    C(F)(F)c3ccccc3Cl)c1; Clc1ccccc1C(F)(F)C
    NCCOC2C(CNC2)Cc3nc(N)cc(c3)C; Cc1cc(nc(c
    1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3ccccc3Cl)
    (F)F; Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)
    (F)c3ccccc3Cl)c1    		 6-{[(3R,4R)-4-(2-{[2-(2-chlorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    10267
    8BY
    CHEMBL4086222    		 2 C21 H18 N2 O2 InChI=1S/C21H18N2O2/c1-13
    (2)25-20-11-18-16(10-19(2
    0)21(23)24)4-3-5-17(18)15
    -8-6-14(12-22)7-9-15/h3-1
    1,13H,1-2H3,(H2,23,24);
    IDCYKLUUMJIGRR-UHFFFAOYSA-N    		 c32c(c1ccc(C#N)cc1)cccc2cc(c(c3)OC(C)C)C
    (=O)N; CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)c
    c1C(=O)N; CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#
    N)cc1C(N)=O    		 5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide
    10268
    8BZ
    CHEMBL3348943
    ZINC000034893072    		 1 C22 H26 N4 O3 InChI=1S/C22H26N4O3/c1-14
    -5-4-6-19-20(14)17(7-10-2
    9-19)24-18-11-16(22(28)25
    (3)8-9-27)13-26-12-15(2)2
    3-21(18)26/h4-6,11-13,17,
    24,27H,7-10H2,1-3H3/t17-/
    m1/s1;
    YBHKBMJREUZHOV-QGZVFWFLSA-N    		 CN(CCO)C(=O)c1cn2cc(C)nc2c(N[C@@H]3CCOc4
    cccc(C)c34)c1; Cc1cccc2c1C(CCO2)Nc3cc(cn
    4c3nc(c4)C)C(=O)N(C)CCO; Cc1cccc2c1[C@@H
    ](CCO2)Nc3cc(cn4c3nc(c4)C)C(=O)N(C)CCO;
    CN(CCO)C(=O)c1cn2cc(C)nc2c(N[CH]3CCOc4cc
    cc(C)c34)c1    		 N-(2-hydroxyethyl)-N,2-dimethyl-8-[[(4R)-5-methyl-3,4-dihydro-2H-chromen-4-yl]amino]imidazo[1,2-a]pyridine-6-carboxamide
    10269
    8C0    		 1 C36 H54 O4 InChI=1S/C36H54O4/c1-6-7-
    9-27(15-20-35(40-5)29-13-
    16-30(37)17-14-29)24(2)31
    -18-19-32-28(10-8-21-36(3
    1,32)4)12-11-26-22-33(38)
    25(3)34(39)23-26/h11-14,1
    6-17,24,27,31-35,37-39H,3
    ,6-10,15,18-23H2,1-2,4-5H
    3/b28-12+/t24-,27+,31-,32
    +,33-,34-,35+,36-/m1/s1;
    AJZMBYIVQYCFHK-WPVJRCGCSA-N    		 CCCCC(CCC(c1ccc(cc1)O)OC)C(C)C2CCC3C2(CC
    CC3=CC=C4CC(C(=C)C(C4)O)O)C; CCCC[CH](CC
    [CH](OC)c1ccc(O)cc1)[CH](C)[CH]2CC[CH]3C
    (CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4;
    CCCC[C@@H](CC[C@@H](c1ccc(cc1)O)OC)[C@@
    H](C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C
    4C[C@H](C(=C)[C@@H](C4)O)O)C; CCCC[C@@H]
    (CC[C@H](OC)c1ccc(O)cc1)[C@@H](C)[C@H]2C
    C[C@H]3C(/CCC[C@]23C)=C/C=C/4C[C@@H](O)C
    (=C)[C@H](O)C/4    		 (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},3~{S})-3-[(3~{S})-3-(4-hydroxyphenyl)-3-methoxy-propyl]heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol;
    22S-Butyl-25RS-(hydroxyphenyl)-25-methoxy-2-methylidene-19,26,27-trinor-1-hydroxyvitamin D3
    10270
    8C1
    CHEMBL4061493    		 4 C18 H23 N3 O3 InChI=1S/C18H23N3O3/c1-11
    (2)23-17-9-13-15(8-14(17)
    18(19)22)21-7-5-16(13)24-
    12-4-3-6-20-10-12/h5,7-9,
    11-12,20H,3-4,6,10H2,1-2H
    3,(H2,19,22)/t12-/m1/s1;
    WFDCRJQKOODGGI-GFCCVEGCSA-N    		 CC(C)Oc1cc2c(O[CH]3CCCNC3)ccnc2cc1C(N)=O
    ; CC(C)Oc1cc2c(O[C@@H]3CCCNC3)ccnc2cc1C(
    N)=O; CC(C)Oc1cc2c(ccnc2cc1C(=O)N)O[C@@H
    ]3CCCNC3; CC(C)Oc1cc2c(ccnc2cc1C(=O)N)OC
    3CCCNC3; c21cc(OC(C)C)c(cc1nccc2OC3CCCNC
    3)C(N)=O    		 4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide
    10271
    8C2
    ZINC000036864465    		 2 C12 H21 N3 InChI=1S/C12H21N3/c1-9-12
    (10(2)15-14-9)8-13-11-6-4
    -3-5-7-11/h11,13H,3-8H2,1
    -2H3,(H,14,15);
    CUPRVIDJDATUMO-UHFFFAOYSA-N    		 Cc1c(c(n[nH]1)C)CNC2CCCCC2; Cc1n[NH]c(C)
    c1CNC1CCCCC1; Cc1[nH]nc(C)c1CNC2CCCCC2    		 N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclohexanamine
    10272
    8C3
    CHEMBL2141272
    ZINC000005108717    		 1 C18 H25 N5 O2 S InChI=1S/C18H25N5O2S/c1-4
    -21(5-2)9-6-8-19-17(24)12
    -22-18(25)15-11-16-14(7-1
    0-26-16)23(15)13(3)20-22/
    h7,10-11H,4-6,8-9,12H2,1-
    3H3,(H,19,24);
    DRDIHUMOFDGYRJ-UHFFFAOYSA-N    		 CCN(CC)CCCNC(=O)CN1N=C(C)n2c3ccsc3cc2C1=
    O; CCN(CC)CCCNC(=O)CN1C(=O)c2cc3c(n2C(=N
    1)C)ccs3    		 N-[3-(diethylamino)propyl]-2-(12-methyl-9-oxidanylidene-5-thia-1,10,11-triazatricyclo[6.4.0.0^2,6]dodeca-2(6),3,7,11-tetraen-10-yl)ethanamide
    10273
    8C5
    CHEMBL490080
    ZINC000039136227    		 1 C27 H34 N6 O3 InChI=1S/C27H34N6O3/c1-36
    -31-26(35)23-18-33(21-7-3
    -2-4-8-21)25-22(24(23)34)
    17-28-27(30-25)29-20-11-9
    -19(10-12-20)13-16-32-14-
    5-6-15-32/h9-12,17-18,21H
    ,2-8,13-16H2,1H3,(H,31,35
    )(H,28,29,30);
    LYINTIKJROJCGF-UHFFFAOYSA-N    		 O=C(NOC)C2=CN(c1nc(ncc1C2=O)Nc3ccc(cc3)C
    CN4CCCC4)C5CCCCC5; CONC(=O)C1=CN(C2CCCCC
    2)c3nc(Nc4ccc(CCN5CCCC5)cc4)ncc3C1=O; CO
    NC(=O)C1=CN(c2c(cnc(n2)Nc3ccc(cc3)CCN4CC
    CC4)C1=O)C5CCCCC5    		 8-cyclohexyl-N-methoxy-5-oxo-2-{[4-(2-pyrrolidin-1-ylethyl)phenyl]amino}-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
    10274
    8C6    		 2 C11 H16 Cl N5 O9 P2 InChI=1S/C11H16ClN5O9P2/c
    12-11(27(20,21)22)28(23,2
    4)25-1-4-6(18)7(19)10(26-
    4)17-3-16-5-8(13)14-2-15-
    9(5)17/h2-4,6-7,10-11,18-
    19H,1H2,(H,23,24)(H2,13,1
    4,15)(H2,20,21,22)/t4-,6-
    ,7-,10-,11-/m1/s1;
    OGUHYAYICMXXAF-IFWOQMCBSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(C(P
    (=O)(O)O)Cl)O)O)O)N; Nc1ncnc2n(cnc12)[C@
    @H]3O[C@H](CO[P](O)(=O)[C@H](Cl)[P](O)(O
    )=O)[C@@H](O)[C@H]3O; c1nc(c2c(n1)n(cn2)
    [C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([C@
    @H](P(=O)(O)O)Cl)O)O)O)N; Nc1ncnc2n(cnc1
    2)[CH]3O[CH](CO[P](O)(=O)[CH](Cl)[P](O)(
    O)=O)[CH](O)[CH]3O    		 [(R)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]-chloranyl-methyl]phosphonic acid
    10275
    8C7
    CHEMBL5178227
    ZINC000007509984    		 1 C14 H19 N O2 InChI=1S/C14H19NO2/c15-14
    (16)12-6-8-13(9-7-12)17-1
    0-11-4-2-1-3-5-11/h6-9,11
    H,1-5,10H2,(H2,15,16);
    MJTCIHDRDLBAGL-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)N)OCC2CCCCC2; NC(=O)c1ccc(
    OCC2CCCCC2)cc1    		 4-(cyclohexylmethoxy)benzamide
    10276
    8C9
    CHEMBL4084720    		 1 C35 H50 O4 InChI=1S/C35H50O4/c1-5-6-
    8-26(14-19-32(37)28-12-15
    -29(36)16-13-28)23(2)30-1
    7-18-31-27(9-7-20-35(30,3
    1)4)11-10-25-21-33(38)24(
    3)34(39)22-25/h10-13,15-1
    6,23,26,30-31,33-34,36,38
    -39H,3,5-9,14,17-22H2,1-2
    ,4H3/b27-11+/t23-,26+,30-
    ,31+,33-,34-,35-/m1/s1;
    IDKWEPILMVJEEL-HXCBKPQPSA-N    		 CCCC[C@@H](CCC(=O)c1ccc(O)cc1)[C@@H](C)[
    C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C4\C[C@@
    H](O)C(=C)[C@H](O)C4; CCCC[C@@H](CCC(=O)
    c1ccc(cc1)O)[C@@H](C)[C@H]2CC[C@@H]\3[C@
    @]2(CCC/C3=C\C=C4C[C@H](C(=C)[C@@H](C4)O
    )O)C; CCCCC(CCC(=O)c1ccc(cc1)O)C(C)C2CCC
    3C2(CCCC3=CC=C4CC(C(=C)C(C4)O)O)C; CCCC[
    CH](CCC(=O)c1ccc(O)cc1)[CH](C)[CH]2CC[CH
    ]3C(CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)
    C4    		 (4~{S})-4-[(1~{R})-1-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl )cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]ethyl]-1-(4-hydroxyphenyl)octan-1-one;
    22S-butyl-25-hydroxyphenyl-2-methylidene-19,26,27-trinor-25-oxo-1-hydroxyvitamin D3
    10277
    8CA
    CHEMBL452596
    DB07283
    ZINC000039795248    		 1 C20 H19 N O2 InChI=1S/C20H19NO2/c22-20
    (23)17-11-6-10-16-15-9-4-
    5-12-18(15)21(19(16)17)13
    -14-7-2-1-3-8-14/h1-3,6-8
    ,10-11H,4-5,9,12-13H2,(H,
    22,23);
    VDOXYKGIKBUISK-UHFFFAOYSA-N    		 O=C(O)c4c1c(c3c(n1Cc2ccccc2)CCCC3)ccc4;
    c1ccc(cc1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3
    ; OC(=O)c1cccc2c3CCCCc3n(Cc4ccccc4)c12    		 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
    10278
    8CB
    ZINC000013382979    		 3 C17 H22 O2 InChI=1S/C17H22O2/c1-10(2
    )13-6-5-11(3)7-14(13)17-1
    5(18)8-12(4)9-16(17)19/h7
    -9,13-14,18-19H,1,5-6H2,2
    -4H3/t13-,14+/m0/s1;
    GKVOVXWEBSQJPA-UONOGXRCSA-N    		 Oc2c(C1C(CCC(=C1)C)/C(C)=C)c(O)cc(c2)C;
    Cc1cc(c(c(c1)O)C2C=C(CCC2C(=C)C)C)O; CC(
    =C)[CH]1CCC(=C[CH]1c2c(O)cc(C)cc2O)C; CC
    (=C)[C@@H]1CCC(=C[C@H]1c2c(O)cc(C)cc2O)C
    ; Cc1cc(c(c(c1)O)[C@@H]2C=C(CC[C@H]2C(=C
    )C)C)O    		 (1'R,2'R)-4,5'-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol;
    cannabidiorcin;
    CBDO
    10279
    8CC
    CHEMBL4104570    		 1 C11 H11 N3 O InChI=1S/C11H11N3O/c1-12-
    11(15)10-6-9(7-14-10)8-2-
    4-13-5-3-8/h2-7,14H,1H3,(
    H,12,15);
    CUQAMHMOOUOTLK-UHFFFAOYSA-N    		 CNC(=O)c1[nH]cc(c1)c2ccncc2; CNC(=O)c1cc
    (c[nH]1)c2ccncc2    		 N-methyl-4-pyridin-4-yl-1H-pyrrole-2-carboxamide
    10280
    8CD
    CHEMBL4092338    		 2 C18 H21 N3 O4 InChI=1S/C18H21N3O4/c1-10
    (2)25-15-8-13-11(7-14(15)
    17(19)23)5-6-20-18(13)24-
    9-12-3-4-16(22)21-12/h5-8
    ,10,12H,3-4,9H2,1-2H3,(H2
    ,19,23)(H,21,22)/t12-/m0/
    s1;
    YLJNGHKLWZPDSX-LBPRGKRZSA-N    		 NC(c3c(cc1c(ccnc1OCC2NC(CC2)=O)c3)OC(C)C
    )=O; CC(C)Oc1cc2c(ccnc2OC[C@@H]3CCC(=O)N
    3)cc1C(=O)N; CC(C)Oc1cc2c(OC[CH]3CCC(=O)
    N3)nccc2cc1C(N)=O; CC(C)Oc1cc2c(OC[C@@H]
    3CCC(=O)N3)nccc2cc1C(N)=O; CC(C)Oc1cc2c(
    ccnc2OCC3CCC(=O)N3)cc1C(=O)N    		 1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}-7-[(propan-2-yl)oxy]isoquinoline-6-carboxamide
    10281
    8CE
    CHEMBL2105502
    DB17856    		 1 C21 H25 N3 O3 InChI=1S/C21H25N3O3/c1-13
    -14(2)24-10-9-16-18(21(24
    )22-13)23-17(15-7-5-4-6-8
    -15)19(25)20(16)27-12-11-
    26-3/h4-10,17,19-20,23,25
    H,11-12H2,1-3H3/t17-,19-,
    20-/m1/s1;
    PWILYDZRJORZDR-MISYRCLQSA-N    		 Cc1c(n2ccc3c(c2n1)N[C@@H]([C@H]([C@@H]3O
    CCOC)O)c4ccccc4)C; COCCO[CH]1[CH](O)[CH]
    (Nc2c1ccn3c(C)c(C)nc23)c4ccccc4; COCCO[C
    @H]1[C@H](O)[C@H](Nc2c1ccn3c(C)c(C)nc23)
    c4ccccc4; Cc1c(n2ccc3c(c2n1)NC(C(C3OCCOC
    )O)c4ccccc4)C    		 Soraprazan
    10282
    8CF
    CHEMBL3342582
    ZINC000299837985    		 1 C19 H17 Cl N2 O5 InChI=1S/C19H17ClN2O5/c1-
    3-16(25)21-19-17(10-4-6-1
    1(26-2)7-5-10)18(22-27-19
    )12-8-13(20)15(24)9-14(12
    )23/h4-9,23-24H,3H2,1-2H3
    ,(H,21,25);
    TWSMBEWMAUAXGL-UHFFFAOYSA-N    		 CCC(=O)Nc1onc(c2cc(Cl)c(O)cc2O)c1c3ccc(O
    C)cc3; CCC(=O)Nc1c(c(no1)c2cc(c(cc2O)O)C
    l)c3ccc(cc3)OC    		 N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]propanamide
    10283
    8CG
    CHEMBL4081711
    DB15143
    ZINC000526061587    		 3 C18 H20 F N3 O4 InChI=1S/C18H20FN3O4/c1-3
    -10-13(22-17(24)15(10)19)
    8-26-18-11-7-14(25-2)12(1
    6(20)23)6-9(11)4-5-21-18/
    h4-7,10,13,15H,3,8H2,1-2H
    3,(H2,20,23)(H,22,24)/t10
    -,13+,15-/m0/s1;
    JKDGKIBAOAFRPJ-ZBINZKHDSA-N    		 CC[CH]1[CH](COc2nccc3cc(C(N)=O)c(OC)cc23
    )NC(=O)[CH]1F; CC[C@H]1[C@@H](COc2nccc3c
    c(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F; NC(c3c
    c1c(c(ncc1)OCC2C(C(C(N2)=O)F)CC)cc3OC)=O
    ; CCC1C(NC(=O)C1F)COc2c3cc(c(cc3ccn2)C(=
    O)N)OC; CC[C@H]1[C@H](NC(=O)[C@H]1F)COc2
    c3cc(c(cc3ccn2)C(=O)N)OC    		 1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide
    10284
    8CH    		 1 C9 H17 N O4 S InChI=1S/C9H17NO4S/c1-7-5
    -4-6-10(15(3,12)13)8(7)9(
    11)14-2/h7-8H,4-6H2,1-3H3
    /t7-,8+/m1/s1;
    HLMYNIFJGFTOOM-SFYZADRCSA-N    		 CC1CCCN(C1C(=O)OC)S(=O)(=O)C; C[C@@H]1CC
    CN([C@@H]1C(=O)OC)S(=O)(=O)C; COC(=O)[C@
    @H]1[C@H](C)CCCN1[S](C)(=O)=O; CC1CCCN(C
    1C(=O)OC)S(=O)(C)=O; COC(=O)[CH]1[CH](C)
    CCCN1[S](C)(=O)=O    		 methyl (2S,3R)-1-(methanesulfonyl)-3-methylpiperidine-2-carboxylate
    10285
    8CI
    CHEMBL5206305    		 1 C13 H17 N O2 InChI=1S/C13H17NO2/c14-13
    (15)11-5-7-12(8-6-11)16-9
    -10-3-1-2-4-10/h5-8,10H,1
    -4,9H2,(H2,14,15);
    ONNDELCPTPJKGL-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)N)OCC2CCCC2; NC(=O)c1ccc(O
    CC2CCCC2)cc1    		 4-(cyclopentylmethoxy)benzamide
    10286
    8CK
    ZINC000003633835    		 1 C22 H23 F N4 InChI=1S/C22H23FN4/c1-14-
    15(2)24-22(25-19-10-8-18(
    23)9-11-19)26-21(14)27-13
    -12-17-6-4-5-7-20(17)16(2
    7)3/h4-11,16H,12-13H2,1-3
    H3,(H,24,25,26)/t16-/m1/s
    1;
    LECZXZOBEZITCL-MRXNPFEDSA-N    		 Cc1c(nc(nc1N2CCc3ccccc3[C@H]2C)Nc4ccc(cc
    4)F)C; C[CH]1N(CCc2ccccc12)c3nc(Nc4ccc(F
    )cc4)nc(C)c3C; C[C@H]1N(CCc2ccccc12)c3nc
    (Nc4ccc(F)cc4)nc(C)c3C; Cc1c(nc(nc1N2CCc
    3ccccc3C2C)Nc4ccc(cc4)F)C    		 N-(4-fluorophenyl)-4,5-dimethyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine;
    R-revaprazan
    10287
    8CL
    CHEMBL16200
    ZINC000000896527    		 2 C6 H5 Cl InChI=1S/C6H5Cl/c7-6-4-2-
    1-3-5-6/h1-5H;
    MVPPADPHJFYWMZ-UHFFFAOYSA-N    		 Clc1ccccc1; c1ccc(cc1)Cl chlorobenzene
    10288
    8CM
    CHEMBL389988    		 4 C9 H6 O3 InChI=1S/C9H6O3/c10-7-3-1
    -2-6-4-5-8(11)12-9(6)7/h1
    -5,10H;
    DPTUTXWBBUARQB-UHFFFAOYSA-N    		 c1cc2c(c(c1)O)OC(=O)C=C2; Oc1cccc2C=CC(=
    O)Oc12; O=C2Oc1c(O)cccc1C=C2    		 8-HYDROXYCOUMARIN;
    8-HYDROXY-2H-CHROMENE-2-ONE
    10289
    8CN
    ZINC000019436291    		 1 C9 H18 N2 O InChI=1S/C9H18N2O/c1-7-5-
    3-4-6-11(7)9(12)8(2)10/h7
    -8H,3-6,10H2,1-2H3/t7-,8+
    /m0/s1;
    FZZIMRQDJKXDFD-JGVFFNPUSA-N    		 C[CH](N)C(=O)N1CCCC[CH]1C; CC1CCCCN1C(=O
    )C(C)N; C[C@@H](N)C(=O)N1CCCC[C@@H]1C; C
    [C@H]1CCCCN1C(=O)[C@@H](C)N    		 (2R)-2-amino-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
    10290
    8CO
    CHEMBL3342584
    ZINC000299837344    		 1 C20 H19 Cl N2 O5 InChI=1S/C20H19ClN2O5/c1-
    10(2)19(26)22-20-17(11-4-
    6-12(27-3)7-5-11)18(23-28
    -20)13-8-14(21)16(25)9-15
    (13)24/h4-10,24-25H,1-3H3
    ,(H,22,26);
    QKMQJLLMNRRTJB-UHFFFAOYSA-N    		 CC(C)C(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl)c3
    ccc(cc3)OC; COc1ccc(cc1)c2c(NC(=O)C(C)C)
    onc2c3cc(Cl)c(O)cc3O    		 N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-methyl-propanamide
    10291
    8CP    		 2 C9 H17 N4 O12 P3 InChI=1S/C9H17N4O12P3/c10
    -7-1-2-13(9(15)11-7)8-3-5
    (14)6(24-8)4-23-28(21,22)
    25-27(19,20)12-26(16,17)1
    8/h1-2,5-6,8,14H,3-4H2,(H
    ,21,22)(H2,10,11,15)(H4,1
    2,16,17,18,19,20)/t5-,6+,
    8+/m0/s1;
    ICHPBSCTWPZUQK-SHYZEUOFSA-N    		 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O
    )(NP(=O)(O)O)O)O; C1[C@@H]([C@H](O[C@H]1
    N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(NP(=O)(
    O)O)O)O; NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[
    CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)
    O2; NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@
    H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O
    2; N1(C=CC(=NC1=O)N)C2OC(C(C2)O)COP(=O)(
    O)OP(O)(NP(=O)(O)O)=O    		 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]cytidine
    10292
    8CQ    		 1 C26 H17 N O8 InChI=1S/C26H17NO8/c28-19
    -9-7-16(11-18(19)25(32)33
    )27-21(14-6-8-17-15(10-14
    )12-35-26(17)34)20(23(30)
    24(27)31)22(29)13-4-2-1-3
    -5-13/h1-11,21,28,30H,12H
    2,(H,32,33)/t21-/m1/s1;
    KRAIUTVUTRGUAY-OAQYLSRUSA-N    		 c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc4c(c3)
    COC4=O)c5ccc(c(c5)C(=O)O)O)O; OC(=O)c1cc
    (ccc1O)N2[C@H](c3ccc4C(=O)OCc4c3)C(=C(O)
    C2=O)C(=O)c5ccccc5; c1ccc(cc1)C(=O)C2=C(
    C(=O)N([C@@H]2c3ccc4c(c3)COC4=O)c5ccc(c(
    c5)C(=O)O)O)O; OC(=O)c1cc(ccc1O)N2[CH](c
    3ccc4C(=O)OCc4c3)C(=C(O)C2=O)C(=O)c5cccc
    c5    		 2-oxidanyl-5-[(2~{R})-4-oxidanyl-5-oxidanylidene-2-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-3-(phenylcarbonyl)-2~{H}-pyrrol-1-yl]benzoic acid
    10293
    8CR
    CHEMBL3342585
    ZINC000299831525    		 1 C21 H21 Cl N2 O5 InChI=1S/C21H21ClN2O5/c1-
    21(2,3)20(27)23-19-17(11-
    5-7-12(28-4)8-6-11)18(24-
    29-19)13-9-14(22)16(26)10
    -15(13)25/h5-10,25-26H,1-
    4H3,(H,23,27);
    DXGLAMIYOFRRGF-UHFFFAOYSA-N    		 CC(C)(C)C(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl
    )c3ccc(cc3)OC; COc1ccc(cc1)c2c(NC(=O)C(C
    )(C)C)onc2c3cc(Cl)c(O)cc3O    		 N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethyl-propanamide
    10294
    8CS
    ZINC000058631721    		 15 C10 H12 N5 O7 P InChI=1S/C10H12N5O7P/c11-
    10-14-7-4(8(17)15-10)12-3
    -5(16)6-2(21-9(3)13-7)1-2
    0-23(18,19)22-6/h2-3,6,9,
    12H,1H2,(H,18,19)(H4,11,1
    3,14,15,17)/t2-,3+,6+,9-/
    m1/s1;
    PWFXLXMPGSLEOZ-RNCCKPSGSA-N    		 NC1=NC2=C(N[CH]3[CH](N2)O[CH]4CO[P](O)(=
    O)O[CH]4C3=O)C(=O)N1; O=C2C4OP(=O)(O)OCC
    4OC3NC=1N=C(N)NC(=O)C=1NC23; C1C2C(C(=O)
    C3C(O2)NC4=C(N3)C(=O)NC(=N4)N)OP(=O)(O1)
    O; C1[C@@H]2[C@@H](C(=O)[C@H]3[C@@H](O2)
    NC4=C(N3)C(=O)NC(=N4)N)O[P@@](=O)(O1)O;
    NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@@H]4CO[P@
    ](O)(=O)O[C@@H]4C3=O)C(=O)N1    		 (2R,4AR,5AR,11AR,12AS)-8-AMINO-2-HYDROXY-4A,5A,9,11,11A,12A-HEXAHYDRO[1,3,2]DIOXAPHOSPHININO[4',5':5,6]PYRANO[3,2-G]PTERIDINE-10,12(4H,6H)-DIONE 2-OXIDE
    10295
    8CT    		 228 C40 H56 InChI=1S/C40H56/c1-31(19-
    13-21-33(3)25-27-37-35(5)
    23-15-29-39(37,7)8)17-11-
    12-18-32(2)20-14-22-34(4)
    26-28-38-36(6)24-16-30-40
    (38,9)10/h11-14,17-23,25-
    28,37H,15-16,24,29-30H2,1
    -10H3/b12-11-,19-13-,20-1
    4-,27-25+,28-26+,31-17+,3
    2-18-,33-21+,34-22+/t37-/
    m0/s1;
    ANVAOWXLWRTKGA-GZSHKXEASA-N    		 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C
    )C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C; CC(=C
    C=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C=
    CC=C(C)C=C[CH]2C(=CCCC2(C)C)C; CC1=C(C(C
    CC1)(C)C)/C=C/C(=C/C=C\C(=C/C=C\C=C(/C)\
    C=C/C=C(\C)/C=C/[C@H]2C(=CCCC2(C)C)C)\C)
    /C; CC=1CCCC(C=1[C@H]=[C@H]C(=[C@H][C@H]
    =[C@H]C(C)=[C@H][C@H]=[C@H][C@H]=C(C)[C@
    H]=[C@H][C@H]=C(C)[C@H]=[C@H]C2C(C)=CCCC
    2(C)C)C)(C)C; CC(=C/C=C\C=C(C)/C=C\C=C(C
    )\C=C\C1=C(C)CCCC1(C)C)\C=C/C=C(C)/C=C/[
    C@H]2C(=CCCC2(C)C)C    		 (6'R,11cis,11'cis,13cis,15cis)-4',5'-didehydro-5',6'-dihydro-beta,beta-carotene
    10296
    8CU
    CHEMBL3342593
    ZINC000299835776    		 1 C18 H15 Br N2 O5 InChI=1S/C18H15BrN2O5/c1-
    9(22)20-18-16(10-3-5-11(2
    5-2)6-4-10)17(21-26-18)12
    -7-13(19)15(24)8-14(12)23
    /h3-8,23-24H,1-2H3,(H,20,
    22);
    LPNPUVWHHAMBGR-UHFFFAOYSA-N    		 CC(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Br)c3ccc(
    cc3)OC; COc1ccc(cc1)c2c(NC(C)=O)onc2c3cc
    (Br)c(O)cc3O    		 N-[3-[5-bromanyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]ethanamide
    10297
    8CV
    CHEMBL170988
    DB00914
    ZINC000005851063    		 1 C10 H15 N5 InChI=1S/C10H15N5/c11-9(1
    2)15-10(13)14-7-6-8-4-2-1
    -3-5-8/h1-5H,6-7H2,(H6,11
    ,12,13,14,15);
    ICFJFFQQTFMIBG-UHFFFAOYSA-N    		 [H]/N=C(/N)\N/C(=N/[H])/NCCc1ccccc1; c1(
    CCN\C(=N)N/C(N)=N)ccccc1; c1ccc(cc1)CCNC
    (=N)NC(=N)N; NC(=N)NC(=N)NCCc1ccccc1    		 N-(2-phenylethyl)imidodicarbonimidic diamide
    10298
    8CW    		 4 C37 H49 Cl N7 O14 P InChI=1S/C37H49ClN7O14P/c
    1-18-7-6-8-25(54-4)24(47)
    13-26(20(3)10-19(2)23(46)
    14-29(48)44-22-11-21(9-18
    )12-27(55-5)30(22)38)58-3
    7(40,51)59-60(52,53)56-15
    -28-32(49)33(50)36(57-28)
    45-17-43-31-34(39)41-16-4
    2-35(31)45/h6-8,10-12,16-
    17,20,23,25-26,28,32-33,3
    6,46,49-51H,9,13-15,40H2,
    1-5H3,(H,44,48)(H,52,53)(
    H2,39,41,42)/b8-6+,18-7+,
    19-10+/t20-,23-,25+,26-,2
    8+,32+,33+,36+,37-/m0/s1;
    QLSIIXOKLGYKPW-VYDMNOPCSA-N    		 C[C@H]1/C=C(/[C@H](CC(=O)Nc2cc(cc(c2Cl)O
    C)C/C(=C/C=C/[C@H](C(=O)C[C@@H]1O[C@](N)
    (O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](
    O3)n4cnc5c4ncnc5N)O)O)OC)/C)O)\C; CC1C=C
    (C(CC(=O)Nc2cc(cc(c2Cl)OC)CC(=CC=CC(C(=O
    )CC1OC(N)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5
    c4ncnc5N)O)O)OC)C)O)C; CO[C@@H]1/C=C/C=C
    (\C)Cc2cc(NC(=O)C[C@H](O)C(=C/[C@H](C)[C
    @H](CC1=O)O[C@](N)(O)O[P](O)(=O)OC[C@H]3
    O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45
    )/C)c(Cl)c(OC)c2; CO[CH]1C=CC=C(C)Cc2cc(
    NC(=O)C[CH](O)C(=C[CH](C)[CH](CC1=O)O[C]
    (N)(O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH
    ]3O)n4cnc5c(N)ncnc45)C)c(Cl)c(OC)c2    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [(~{S})-azanyl-[[(5~{S},6~{E},8~{S},9~{S},12~{R},13~{E},15~{E})-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5-oxidanyl-3,11-bis(oxidanylidene)-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaen-9-yl]oxy]-oxidanyl-methyl] hydrogen phosphate
    10299
    8CX
    ZINC000049054895    		 4 C21 H28 F2 N4 O InChI=1S/C21H28F2N4O/c1-1
    4-7-18(27-21(24)8-14)10-1
    6-11-26-13-20(16)28-6-5-2
    5-12-19(23)15-3-2-4-17(22
    )9-15/h2-4,7-9,16,19-20,2
    5-26H,5-6,10-13H2,1H3,(H2
    ,24,27)/t16-,19+,20+/m1/s
    1;
    NOLWAWWUERSXHH-UXPWSPDFSA-N    		 Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3cccc(c3)F
    )F; Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNC[CH](F
    )c3cccc(F)c3)c1; Cc1cc(nc(c1)N)C[C@@H]2C
    NC[C@@H]2OCCNC[C@@H](c3cccc(c3)F)F; Cc1c
    c(N)nc(C[C@@H]2CNC[C@@H]2OCCNC[C@H](F)c3
    cccc(F)c3)c1; Fc1cccc(c1)C(F)CNCCOC2C(CN
    C2)Cc3nc(N)cc(c3)C    		 6-{[(3R,4R)-4-(2-{[(2R)-2-fluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    10300
    8CY    		 2 C22 H15 N2 O6 Ru S InChI=1S/C17H19N2O6S.C5H5
    .Ru/c1-9-8-26-15(19-13(9)
    16(22)23)14(17(24)25)18-1
    2(21)7-6-11(20)10-4-2-3-5
    -10;1-2-4-5-3-1;/h2-5,14-
    15,19H,6-8H2,1H3,(H,18,21
    )(H,22,23)(H,24,25);1-5H;
    /t14-,15+;;/m0../s1;
    RODYUOCEXNRXSR-FZMMWMHASA-N    		 CC1=C(NC(SC1)C(C(=O)O)NC(=O)CCC(=O)C23[C
    ]4[Ru]2567891([C]4[C]5[C]63)[C]2[C]7[C]8
    [C]9[C]12)C(=O)O; CC1=C(N[C@H](SC1)[C@@H
    ](C(=O)O)NC(=O)CCC(=O)C23[C]4[Ru]2567891
    ([C]4[C]5[C]63)[C]2[C]7[C]8[C]9[C]12)C(=
    O)O; CC1=C(N[CH](SC1)[CH](NC(=O)CCC(=O)C
    2([Ru])CCCC2)C(O)=O)C(O)=O.C3CCCC3; C%12
    SC(C(C(=O)O)NC(=O)CCC(C9%10C8C7C%11[Ru]6
    432789(C1C5C4C3C12)C%10%11)=O)NC(=C%12C)
    C(=O)O; CC1=C(N[C@H](SC1)[C@H](NC(=O)CCC
    (=O)C2([Ru])CCCC2)C(O)=O)C(O)=O.C3CCCC3    		 ruthenocenyl-7-aminodesacetoxycephalosporanic acid, bound form
    10301
    8CZ
    ZINC000058283492    		 1 C11 H16 N2 O S InChI=1S/C11H16N2OS/c1-7-
    10(15-6-12-7)11(14)13(3)8
    (2)9-4-5-9/h6,8-9H,4-5H2,
    1-3H3/t8-/m0/s1;
    BVKVTOXEFCBBBM-QMMMGPOBSA-N    		 C[C@@H](C1CC1)N(C)C(=O)c2scnc2C; C[CH](C
    1CC1)N(C)C(=O)c2scnc2C; O=C(N(C)C(C)C1CC
    1)c1scnc1C; Cc1c(scn1)C(=O)N(C)C(C)C2CC2
    ; Cc1c(scn1)C(=O)N(C)[C@@H](C)C2CC2    		 N-[(1S)-1-cyclopropylethyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
    10302
    8D0
    CHEMBL5085420    		 3 C26 H39 N O3 S InChI=1S/C26H39NO3S/c1-25
    (2,11-7-5-6-8-12-27-17-31
    )19-14-22(29)24-20-13-18(
    16-28)9-10-21(20)26(3,4)3
    0-23(24)15-19/h14-15,18,2
    0-21,28-29H,5-13,16H2,1-4
    H3/t18-,20-,21-/m1/s1;
    JCIYJYHFBBXSBF-HMXCVIKNSA-N    		 CC1(C2CCC(CC2c3c(cc(cc3O1)C(C)(C)CCCCCCN
    =C=S)O)CO)C; CC1([C@@H]2CC[C@H](C[C@H]2c
    3c(cc(cc3O1)C(C)(C)CCCCCCN=C=S)O)CO)C; C
    C(C)(CCCCCCN=C=S)c1cc(O)c2[CH]3C[CH](CO)
    CC[CH]3C(C)(C)Oc2c1; CC(C)(CCCCCCN=C=S)c
    1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)
    Oc2c1    		 (6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyl-octan-2-yl)-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol
    10303
    8D1
    ZINC000584905451    		 1 C18 H20 N6 O InChI=1S/C18H20N6O/c1-12-
    6-5-8-14(10-12)24-22-16(1
    8(20)23-24)17(19)21-11-13
    -7-3-4-9-15(13)25-2/h3-10
    H,11H2,1-2H3,(H2,19,21)(H
    2,20,23);
    UJHUYWLZLDBDSR-UHFFFAOYSA-N    		 COc1ccccc1CNC(=N)c2nn(nc2N)c3cccc(C)c3;
    Cc1cccc(c1)n2nc(c(n2)N)C(=N)NCc3ccccc3OC
    ; [H]/N=C(/c1c(nn(n1)c2cccc(c2)C)N)\NCc3
    ccccc3OC; C(\NCc1c(OC)cccc1)(c3c(nn(c2cc
    cc(C)c2)n3)N)=N    		 5-amino-N-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboximidamide
    10304
    8D2    		 1 C15 H9 F N2 O3 InChI=1S/C15H9FN2O3/c16-1
    3-4-2-1-3-9(13)8-21-10-5-
    6-11-12(7-10)15(20)18-17-
    14(11)19/h1-7H,8H2;
    ZHASGVHVJZWXHL-UHFFFAOYSA-N    		 c1ccc(c(c1)COc2ccc3c(c2)C(=O)N=NC3=O)F;
    Fc1ccccc1COc2ccc3C(=O)N=NC(=O)c3c2    		 6-[(2-fluorophenyl)methoxy]phthalazine-1,4-dione
    10305
    8D3
    CHEMBL1683648
    ZINC000066098549    		 1 C25 H37 Br O2 InChI=1S/C25H37BrO2/c1-17
    -10-11-20-19(14-17)23-21(
    27)15-18(16-22(23)28-25(2
    0,4)5)24(2,3)12-8-6-7-9-1
    3-26/h10,15-16,19-20,27H,
    6-9,11-14H2,1-5H3/t19-,20
    -/m1/s1;
    SZDVFUZKFPGYEK-WOJBJXKFSA-N    		 CC1=CC[C@@H]2[C@@H](C1)c3c(cc(cc3OC2(C)C
    )C(C)(C)CCCCCCBr)O; CC1=CCC2C(C1)c3c(cc(
    cc3OC2(C)C)C(C)(C)CCCCCCBr)O; CC1=CC[CH]
    2[CH](C1)c3c(O)cc(cc3OC2(C)C)C(C)(C)CCCC
    CCBr; CC1=CC[C@@H]2[C@@H](C1)c3c(O)cc(cc
    3OC2(C)C)C(C)(C)CCCCCCBr    		 (6aR,10aR)-3-(8-bromanyl-2-methyl-octan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
    10306
    8D4
    CHEMBL1303854
    ZINC000004384478    		 4 C9 H7 N3 O2 InChI=1S/C9H7N3O2/c13-9(1
    4)8-7(10-12-11-8)6-4-2-1-
    3-5-6/h1-5H,(H,13,14)(H,1
    0,11,12);
    KZVFXYXQNAYXFT-UHFFFAOYSA-N    		 OC(=O)c1nn[nH]c1c2ccccc2; c1ccc(cc1)c2c(
    nn[nH]2)C(=O)O; OC(=O)c2c(c1ccccc1)nnn2    		 5-phenyl-1H-1,2,3-triazole-4-carboxylic acid
    10307
    8D6
    CHEMBL4072496    		 1 C10 H8 Cl N3 O InChI=1S/C10H8ClN3O/c11-8
    -7(5-14-9(8)10(12)15)6-1-
    3-13-4-2-6/h1-5,14H,(H2,1
    2,15);
    PGLBZRZEQTVNDN-UHFFFAOYSA-N    		 NC(=O)c1[nH]cc(c1Cl)c2ccncc2; c1cnccc1c2
    c[nH]c(c2Cl)C(=O)N    		 3-chloranyl-4-pyridin-4-yl-1H-pyrrole-2-carboxamide
    10308
    8D7    		 2 C17 H29 N O2 InChI=1S/C17H29NO2/c1-3-6
    -14(7-4-2)13-20-16-9-5-8-
    15(12-16)17(19)10-11-18/h
    5,8-9,12,14,17,19H,3-4,6-
    7,10-11,13,18H2,1-2H3/t17
    -/m1/s1;
    LNRJYZXFMPBCCV-QGZVFWFLSA-N    		 CCCC(CCC)COc1cccc(c1)[C@@H](CCN)O; CCCC(
    CCC)COc1cccc(c1)[C@H](O)CCN; c1c(cccc1C(
    O)CCN)OCC(CCC)CCC; CCCC(CCC)COc1cccc(c1)
    C(CCN)O; CCCC(CCC)COc1cccc(c1)[CH](O)CCN    		 (1R)-3-amino-1-{3-[(2-propylpentyl)oxy]phenyl}propan-1-ol
    10309
    8D8    		 1 C11 H14 N2 O2 InChI=1S/C11H14N2O2/c1-7(
    8-4-5-8)13-11(15)9-3-2-6-
    12-10(9)14/h2-3,6-9H,4-5H
    2,1H3,(H,13,15)/t7-,9?/m1
    /s1;
    PGQRHRREOJGSGD-YOXFSPIKSA-N    		 CC(C1CC1)NC(=O)C2C=CC=NC2=O; C[C@H](C1CC
    1)NC(=O)C2C=CC=NC2=O; C[CH](NC(=O)[CH]1C
    =CC=NC1=O)C2CC2; O=C(NC(C)C1CC1)C1C=CC=N
    C1=O; C[C@@H](NC(=O)[C@@H]1C=CC=NC1=O)C2
    CC2    		 (3S)-N-[(1R)-1-cyclopropylethyl]-2-oxo-2,3-dihydropyridine-3-carboxamide
    10310
    8DA
    ZINC000103530118    		 2 C10 H15 N5 O4 InChI=1S/C10H15N5O4/c11-8
    -7-9(13-3-12-8)15(10(18)1
    4-7)6-1-4(17)5(2-16)19-6/
    h4-6,12,16-17H,1-3,11H2,(
    H,14,18)/t4-,5+,6+/m1/s1;
    KTCVXRUKSBTHOG-SRQIZXRXSA-N    		 NC1=C2NC(=O)N([C@@H]3C[C@@H](O)[C@H](CO)
    O3)C2=NCN1; C1C(C(OC1N2C3=NCNC(=C3NC2=O)
    N)CO)O; C1[C@H]([C@@H](O[C@@H]1N2C3=NCNC
    (=C3NC2=O)N)CO)O; NC1=C2NC(=O)N([CH]3C[C
    H](O)[CH](CO)O3)C2=NCN1; O=C2NC1=C(N)NCN
    =C1N2C3OC(C(O)C3)CO    		 8-OXODEOXYADENOSINE
    10311
    8DB    		 1 C13 H8 N2 O3 S InChI=1S/C13H8N2O3S/c16-1
    2-10-4-3-8(6-11(10)13(17)
    15-14-12)18-7-9-2-1-5-19-
    9/h1-6H,7H2;
    YWHUYRIBEINGLH-UHFFFAOYSA-N    		 c1cc(sc1)COc2ccc3c(c2)C(=O)N=NC3=O; O=C1
    N=NC(=O)c2cc(OCc3sccc3)ccc12    		 6-(thiophen-2-ylmethoxy)phthalazine-1,4-dione
    10312
    8DD
    ZINC000058631723    		 4 C10 H15 N5 O10 P2 InChI=1S/C10H15N5O10P2/c1
    1-8-7-9(13-3-12-8)15(10(1
    7)14-7)6-1-4(16)5(24-6)2-
    23-27(21,22)25-26(18,19)2
    0/h3-6,16H,1-2H2,(H,14,17
    )(H,21,22)(H2,11,12,13)(H
    2,18,19,20)/t4-,5+,6+/m0/
    s1;
    FEPFWQCDWZFLGY-KVQBGUIXSA-N    		 Nc1ncnc2N([C@H]3C[C@H](O)[C@@H](CO[P](O)
    (=O)O[P](O)(O)=O)O3)C(=O)Nc12; c1nc(c2c(
    n1)N(C(=O)N2)C3CC(C(O3)COP(=O)(O)OP(=O)(
    O)O)O)N; c1nc(c2c(n1)N(C(=O)N2)[C@H]3C[C
    @@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)
    N; Nc1ncnc2N([CH]3C[CH](O)[CH](CO[P](O)(
    =O)O[P](O)(O)=O)O3)C(=O)Nc12    		 8-oxo-7,8-dihydro-2'-deoxy-adenosine-5'-diphosphate
    10313
    8DE
    CHEMBL3617053
    ZINC000000652090    		 1 C23 H19 N3 O3 S2 InChI=1S/C23H19N3O3S2/c27
    -22(21(17-7-3-1-4-8-17)18
    -9-5-2-6-10-18)25-19-11-1
    3-20(14-12-19)31(28,29)26
    -23-24-15-16-30-23/h1-16,
    21H,(H,24,26)(H,25,27);
    URSQNPPONHUJDL-UHFFFAOYSA-N    		 c1ccc(cc1)C(c2ccccc2)C(=O)Nc3ccc(cc3)S(=
    O)(=O)Nc4nccs4; O=C(Nc1ccc(cc1)[S](=O)(=
    O)Nc2sccn2)C(c3ccccc3)c4ccccc4    		 2,2-diphenyl-~{N}-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]ethanamide
    10314
    8DG
    ZINC000040165388    		 67 C10 H16 N5 O14 P3 InChI=1S/C10H16N5O14P3/c1
    1-9-13-7-6(8(17)14-9)12-1
    0(18)15(7)5-1-3(16)4(27-5
    )2-26-31(22,23)29-32(24,2
    5)28-30(19,20)21/h3-5,16H
    ,1-2H2,(H,12,18)(H,22,23)
    (H,24,25)(H2,19,20,21)(H3
    ,11,13,14,17)/t3-,4+,5+/m
    0/s1;
    BUZOGVVQWCXXDP-VPENINKCSA-N    		 C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3
    )N)NC2=O)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=
    O)(O)O)O; NC1=NC2=C(NC(=O)N2[CH]3C[CH](O
    )[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=
    O)O3)C(=O)N1; O=P(O)(O)OP(=O)(O)OP(=O)(O
    )OCC3OC(N2C(=O)NC1=C2N=C(N)NC1=O)CC3O; C
    1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=
    O)(O)OP(=O)(O)OP(=O)(O)O)O; NC1=NC2=C(NC
    (=O)N2[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O
    )O[P@](O)(=O)O[P](O)(O)=O)O3)C(=O)N1    		 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE
    10315
    8DH
    ZINC000065427674    		 1 C8 H17 N3 O3 S InChI=1S/C8H17N3O3S/c1-7(
    2)10(3)15(13,14)11-5-4-9-
    8(12)6-11/h7H,4-6H2,1-3H3
    ,(H,9,12);
    VTMVBMKVPGBHRQ-UHFFFAOYSA-N    		 CC(C)N(C)[S](=O)(=O)N1CCNC(=O)C1; CC(C)N
    (C)S(=O)(=O)N1CCNC(=O)C1; O=C1CN(CCN1)S(
    =O)(=O)N(C)C(C)C    		 N-methyl-3-oxo-N-(propan-2-yl)piperazine-1-sulfonamide
    10316
    8DI    		 1 C17 H16 F N3 O2 S InChI=1S/C17H16FN3O2S/c18
    -13-6-1-2-7-16(13)24(22,2
    3)21-12-8-9-14-15(10-12)2
    0-17(19-14)11-4-3-5-11/h1
    -2,6-11,21H,3-5H2,(H,19,2
    0);
    RNCGESUAFOAOBJ-UHFFFAOYSA-N    		 c1ccc(c(c1)F)S(=O)(=O)Nc2ccc3c(c2)nc([nH
    ]3)C4CCC4; Fc1ccccc1[S](=O)(=O)Nc2ccc3[n
    H]c(nc3c2)C4CCC4    		 N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)-2-fluorobenzene-1-sulfonamide;
    N-(2-cyclobutyl-1H-benzimidazol-5-yl)-2-fluoranyl-benzenesulfonamide
    10317
    8DJ
    CHEMBL4070885    		 1 C26 H26 F N3 O4 InChI=1S/C26H26FN3O4/c27-
    23-6-4-17(11-22(23)26(31)
    30-14-19-3-1-2-9-29-19)21
    -8-10-28-13-18(21)15-32-2
    0-5-7-24-25(12-20)34-16-3
    3-24/h1-7,9,11-12,18,21,2
    8H,8,10,13-16H2,(H,30,31)
    /t18-,21-/m0/s1;
    DXYYFJOVZVSYFY-RXVVDRJESA-N    		 Fc1ccc(cc1C(=O)NCc2ccccn2)[CH]3CCNC[CH]3
    COc4ccc5OCOc5c4; O=C(c1c(ccc(c1)C2CCNCC2
    COc3ccc4c(c3)OCO4)F)NCc5ncccc5; c1ccnc(c
    1)CNC(=O)c2cc(ccc2F)C3CCNCC3COc4ccc5c(c4
    )OCO5; Fc1ccc(cc1C(=O)NCc2ccccn2)[C@@H]3
    CCNC[C@H]3COc4ccc5OCOc5c4; c1ccnc(c1)CNC
    (=O)c2cc(ccc2F)[C@@H]3CCNC[C@H]3COc4ccc5
    c(c4)OCO5    		 5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(pyridin-2-yl)methyl]benzamide
    10318
    8DK
    CHEMBL3753529
    ZINC000009517821    		 1 C22 H20 N6 O4 InChI=1S/C22H20N6O4/c1-13
    -3-5-16(7-14(13)2)28-21-2
    0(25-26-28)22(30)27(11-24
    -21)10-19(29)23-9-15-4-6-
    17-18(8-15)32-12-31-17/h3
    -8,11H,9-10,12H2,1-2H3,(H
    ,23,29);
    ZUYKNWLWIGKTSN-UHFFFAOYSA-N    		 Cc1ccc(cc1C)n2c3c(nn2)C(=O)N(C=N3)CC(=O)
    NCc4ccc5c(c4)OCO5; Cc1ccc(cc1C)n2nnc3C(=
    O)N(CC(=O)NCc4ccc5OCOc5c4)C=Nc23    		 N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dimethylphenyl)-7-oxidanylidene-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]ethanamide
    10319
    8DM
    CHEMBL3278332
    ZINC000001696610    		 6 C12 H14 N2 O5 InChI=1S/C12H14N2O5/c13-8
    -3-1-7(2-4-8)11(17)14-9(1
    2(18)19)5-6-10(15)16/h1-4
    ,9H,5-6,13H2,(H,14,17)(H,
    15,16)(H,18,19)/t9-/m0/s1;
    GADGMZDHLQLZRI-VIFPVBQESA-N    		 c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N;
    Nc1ccc(cc1)C(=O)N[CH](CCC(O)=O)C(O)=O;
    Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O;
    c1(ccc(cc1)C(NC(C(=O)O)CCC(O)=O)=O)N; c
    1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N    		 N-(4-aminobenzene-1-carbonyl)-L-glutamic acid
    10320
    8DN    		 0 C11 H13 N3 InChI=1S/C11H13N3/c1-8-4-
    9(2)6-11(5-8)14-7-10(3)12
    -13-14/h4-7H,1-3H3;
    BNUSQUIRQQKLJD-UHFFFAOYSA-N    		 Cc1cc(C)cc(c1)n2cc(C)nn2; Cc1cc(C)cc(c1)
    n1cc(C)nn1; Cc1cc(cc(c1)n2cc(nn2)C)C    		 1-(3,5-dimethylphenyl)-4-methyl-1H-1,2,3-triazole
    10321
    8DP    		 8 C16 H19 N5 O9 P InChI=1S/C16H18N5O9P/c1-6
    -2-8-9(3-7(6)17)21(14-12(
    18-8)15(25)20-16(26)19-14
    )4-10(22)13(24)11(23)5-30
    -31(27,28)29/h2-3,11,13,2
    3-24H,4-5H2,1H3,(H5,17,19
    ,20,25,26,27,28,29)/p+1/t
    11-,13+/m0/s1;
    SDTLZDHOYFRAPQ-WCQYABFASA-O    		 Cc1cc2nc3C(=O)NC(=O)Nc3[n+](CC(=O)[CH](O
    )[CH](O)CO[P](O)(O)=O)c2cc1N; Cc1cc2c(cc
    1N)[n+](c3c(n2)C(=O)NC(=O)N3)CC(=O)[C@H]
    ([C@H](COP(=O)(O)O)O)O; Cc1cc2nc3C(=O)NC
    (=O)Nc3[n+](CC(=O)[C@@H](O)[C@@H](O)CO[P
    ](O)(O)=O)c2cc1N; Cc1cc2c(cc1N)[n+](c3c(
    n2)C(=O)NC(=O)N3)CC(=O)C(C(COP(=O)(O)O)O
    )O    		 8-demethyl-8-aminoriboflavin-5'-phosphate
    10322
    8DQ
    CHEMBL1363184
    ZINC000002507616    		 1 C19 H18 N2 O2 InChI=1S/C19H18N2O2/c22-1
    7-13-18(21-11-9-20-10-12-
    21)23-19-15(7-4-8-16(17)1
    9)14-5-2-1-3-6-14/h1-8,13
    ,20H,9-12H2;
    NGAGMBNBKCDCDJ-UHFFFAOYSA-N    		 c1ccc(cc1)c2cccc3c2OC(=CC3=O)N4CCNCC4; O
    =C1C=C(Oc2c1cccc2c3ccccc3)N4CCNCC4; O=C1
    c3c(OC(=C1)N2CCNCC2)c(ccc3)c4ccccc4    		 8-phenyl-2-piperazin-1-yl-chromen-4-one
    10323
    8DR
    CHEMBL1078974
    ZINC000044667951    		 2 C17 H19 N7 O5 S3 InChI=1S/C17H19N7O5S3/c18
    -17(19)20-7-2-4-11(16(26)
    27)21-15(25)14-10(6-8-30-
    14)24-32(28,29)12-5-1-3-9
    -13(12)23-31-22-9/h1,3,5-
    6,8,11,24H,2,4,7H2,(H,21,
    25)(H,26,27)(H4,18,19,20)
    /t11-/m0/s1;
    ZWWMEDURALZMEV-NSHDSACASA-N    		 c1cc2c(c(c1)S(=O)(=O)Nc3ccsc3C(=O)NC(CCC
    NC(=N)N)C(=O)O)nsn2; O=C(O)C(NC(=O)c1scc
    c1NS(=O)(=O)c2cccc3nsnc23)CCCNC(=[N@H])N
    ; NC(=N)NCCC[C@H](NC(=O)c1sccc1N[S](=O)(
    =O)c2cccc3nsnc23)C(O)=O; [H]/N=C(/N)\NCC
    C[C@@H](C(=O)O)NC(=O)c1c(ccs1)NS(=O)(=O)
    c2cccc3c2nsn3; NC(=N)NCCC[CH](NC(=O)c1sc
    cc1N[S](=O)(=O)c2cccc3nsnc23)C(O)=O    		 (S)-2-(3-(benzo[c][1,2,5]thiadiazole-4-sulfonamido)thiophene-2-carboxamido)-5-guanidinopentanoic acid;
    (2S)-2-[[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid
    10324
    8DS    		 1 C16 H12 Cl2 N2 O S InChI=1S/C16H12Cl2N2OS/c1
    7-11-3-1-10(2-4-11)5-6-20
    -16(21)14-7-12-13(18)8-19
    -9-15(12)22-14/h1-4,7-9H,
    5-6H2,(H,20,21);
    QRJZINDCUNBUGT-UHFFFAOYSA-N    		 c1cc(ccc1CCNC(=O)c2cc3c(s2)cncc3Cl)Cl; C
    lc1ccc(CCNC(=O)c2sc3cncc(Cl)c3c2)cc1    		 4-chloranyl-N-[2-(4-chlorophenyl)ethyl]thieno[2,3-c]pyridine-2-carboxamide
    10325
    8DT
    ZINC000584905393    		 0 C14 H20 N3 O9 P InChI=1S/C14H20N3O9P/c1-8
    (18)15-4-2-3-9-6-17(14(21
    )16-13(9)20)12-5-10(19)11
    (26-12)7-25-27(22,23)24/h
    2-3,6,10-12,19H,4-5,7H2,1
    H3,(H,15,18)(H,16,20,21)(
    H2,22,23,24)/b3-2+/t10-,1
    1+,12+/m0/s1;
    JBKMBEZUJCTZND-FBUKTIRESA-N    		 CC(=O)NCC=CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO
    P(=O)(O)O)O; CC(=O)NC/C=C/C1=CN(C(=O)NC1
    =O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O;
    CC(=O)NC/C=C/C1=CN([C@H]2C[C@H](O)[C@@H
    ](CO[P](O)(O)=O)O2)C(=O)NC1=O; CC(=O)NCC
    =CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)
    O2)C(=O)NC1=O    		 5-(3-(acetamide-N-yl)-1-propen-1-yl)-2'-deoxyuridine
    10326
    8DU
    CHEMBL3342588
    ZINC000299831505    		 1 C20 H17 Cl N2 O5 InChI=1S/C20H17ClN2O5/c1-
    27-12-6-4-10(5-7-12)17-18
    (13-8-14(21)16(25)9-15(13
    )24)23-28-20(17)22-19(26)
    11-2-3-11/h4-9,11,24-25H,
    2-3H2,1H3,(H,22,26);
    DWCUAHBOVUBFHQ-UHFFFAOYSA-N    		 COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(Cl)
    c(O)cc4O; COc1ccc(cc1)c2c(noc2NC(=O)C3CC
    3)c4cc(c(cc4O)O)Cl    		 N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]cyclopropanecarboxamide
    10327
    8DV    		 1 C23 H26 N4 O3 S InChI=1S/C23H26N4O3S/c1-1
    5-14-30-12-11-27(15)21-13
    -20(23(8-9-23)31(28,29)16
    -5-6-16)25-22(26-21)18-3-
    2-4-19-17(18)7-10-24-19/h
    2-4,7,10,13,15-16,24H,5-6
    ,8-9,11-12,14H2,1H3/t15-/
    m1/s1;
    NTJNSGIJAQGTSK-OAHLLOKOSA-N    		 C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4c3cc[nH]
    4)C5(CC5)S(=O)(=O)C6CC6; C[CH]1COCCN1c2c
    c(nc(n2)c3cccc4[nH]ccc34)C5(CC5)[S](=O)(
    =O)C6CC6; C[C@@H]1COCCN1c2cc(nc(n2)c3ccc
    c4[nH]ccc34)C5(CC5)[S](=O)(=O)C6CC6; CC1
    COCCN1c2cc(nc(n2)c3cccc4c3cc[nH]4)C5(CC5
    )S(=O)(=O)C6CC6; C1(C)COCCN1c6cc(C3(S(=O
    )(=O)C2CC2)CC3)nc(c4c5c(ccc4)ncc5)n6    		 (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine;
    4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl}-1H-indole
    10328
    8DW    		 2 C22 H19 F N4 O5 S InChI=1S/C22H19FN4O5S/c1-
    27(2)22(28)15-6-13(9-24-1
    0-15)14-7-18-19(12-26-21(
    18)25-11-14)17-8-16(32-33
    (23,29)30)4-5-20(17)31-3/
    h4-12H,1-3H3,(H,25,26);
    NPCQFNRTXVLCCU-UHFFFAOYSA-N    		 CN(C)C(=O)c1cc(cnc1)c2cc3c(c[nH]c3nc2)c4
    cc(ccc4OC)OS(=O)(=O)F; COc1ccc(O[S](F)(=
    O)=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O
    )N(C)C    		 5-[5-(dimethylcarbamoyl)pyridin-3-yl]-3-(5-fluorosulfonyloxy-2-methoxy-phenyl)-1H-pyrrolo[2,3-b]pyridine
    10329
    8DX
    ZINC000058638347    		 2 C11 H17 N O7 InChI=1S/C11H17NO7/c12-6(
    9(14)15)2-11(10(16)17)3-8
    -7(19-11)1-5(13)4-18-8/h5
    -8,13H,1-4,12H2,(H,14,15)
    (H,16,17)/t5-,6-,7+,8+,11
    +/m0/s1;
    JVLNPAVKDNEYGY-NRURWVQNSA-N    		 O=C(O)C(N)CC2(OC1C(OCC(O)C1)C2)C(=O)O; C
    1C(COC2C1OC(C2)(CC(C(=O)O)N)C(=O)O)O; C1
    [C@@H](CO[C@H]2[C@@H]1O[C@@](C2)(C[C@@H]
    (C(=O)O)N)C(=O)O)O; N[CH](C[C]1(C[CH]2OC
    [CH](O)C[CH]2O1)C(O)=O)C(O)=O; N[C@@H](C
    [C@@]1(C[C@H]2OC[C@@H](O)C[C@H]2O1)C(O)=
    O)C(O)=O    		 (2R,3aR,6S,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-6-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid
    10330
    8DY
    ZINC000071297123    		 1 C22 H25 N5 O3 S InChI=1S/C22H25N5O3S/c1-1
    5(14-27(2)3)31(29,30)18-1
    1-9-16(10-12-18)19-13-24-
    21(23)20(26-19)22(28)25-1
    7-7-5-4-6-8-17/h4-13,15H,
    14H2,1-3H3,(H2,23,24)(H,2
    5,28)/t15-/m0/s1;
    GNEFGLFGNKFHAR-HNNXBMFYSA-N    		 C(C)(CN(C)C)S(=O)(=O)c3ccc(c1cnc(c(n1)C(
    =O)Nc2ccccc2)N)cc3; CC(CN(C)C)S(=O)(=O)c
    1ccc(cc1)c2cnc(c(n2)C(=O)Nc3ccccc3)N; C[
    CH](CN(C)C)[S](=O)(=O)c1ccc(cc1)c2cnc(N)
    c(n2)C(=O)Nc3ccccc3; C[C@@H](CN(C)C)[S](
    =O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3cc
    ccc3; C[C@@H](CN(C)C)S(=O)(=O)c1ccc(cc1)
    c2cnc(c(n2)C(=O)Nc3ccccc3)N    		 3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-N-phenylpyrazine-2-carboxamide
    10331
    8DZ
    CHEMBL126075
    DB13715
    ZINC000022454221    		 1 C31 H44 N2 O10 InChI=1S/C31H44N2O10/c1-3
    6-24-18-22(19-25(37-2)28(
    24)40-5)30(34)42-16-8-12-
    32-10-7-11-33(15-14-32)13
    -9-17-43-31(35)23-20-26(3
    8-3)29(41-6)27(21-23)39-4
    /h18-21H,7-17H2,1-6H3;
    QVZCXCJXTMIDME-UHFFFAOYSA-N    		 COc1cc(cc(c1OC)OC)C(=O)OCCCN2CCCN(CC2)CC
    COC(=O)c3cc(c(c(c3)OC)OC)OC; COc3cc(C(OC
    CCN2CCCN(CCCOC(=O)c1cc(c(c(c1)OC)OC)OC)C
    C2)=O)cc(c3OC)OC; COc1cc(cc(OC)c1OC)C(=O
    )OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c
    3)CC2    		 (1,4-diazepane-1,4-diyl)di(propane-3,1-diyl) bis(3,4,5-trimethoxybenzoate)
    10332
    8E1
    CHEMBL271595
    ZINC000013470481    		 4 C16 H12 N4 O3 S2 InChI=1S/C16H12N4O3S2/c17
    -25(22,23)10-3-1-9(2-4-10
    )18-7-11-14-12(20-16(11)2
    1)5-6-13-15(14)24-8-19-13
    /h1-8,18H,(H,20,21)(H2,17
    ,22,23)/b11-7-;
    LTYGAJVXAFJKSY-XFFZJAGNSA-N    		 c1cc(ccc1NC=C2c3c(ccc4c3scn4)NC2=O)S(=O)
    (=O)N; N[S](=O)(=O)c1ccc(NC=C2C(=O)Nc3cc
    c4ncsc4c23)cc1; N[S](=O)(=O)c1ccc(N\C=C\
    2C(=O)Nc3ccc4ncsc4c\23)cc1; c1cc(ccc1N/C
    =C\2/c3c(ccc4c3scn4)NC2=O)S(=O)(=O)N; c1
    cc(ccc1S(=O)(=O)N)N\C=C4\c2c(ccc3ncsc23)
    NC4=O    		 4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}benzene-1-sulfonamide
    10333
    8E2    		 1 C38 H52 N10 O9 InChI=1S/C38H52N10O9/c1-3
    8(2,3)57-33(50)27-54-24-2
    3-53-22-21-52-20-19-51-18
    -10-40-32(49)26-56-29-8-6
    -28(7-9-29)46-14-11-45(12
    -15-46)13-16-47-35-30(25-
    41-47)36-42-34(31-5-4-17-
    55-31)44-48(36)37(39)43-3
    5/h4-9,17,25H,10-16,18-24
    ,26-27H2,1-3H3,(H2,39,43)
    (H,40,49);
    BIWDHFUPTSCUTC-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)COCCOCCOCCOCCNC(=O)COc1ccc
    (cc1)N2CCN(CC2)CCn3c4c(cn3)c5nc(nn5c(n4)
    N)c6ccco6; CC(C)(C)OC(=O)COCCOCCOCCOCCNC
    (=O)COc1ccc(cc1)N2CCN(CC2)CCn3ncc4c3nc(N
    )n5nc(nc45)c6occc6    		 Preladenant conjugate PSB-2113;
    ~{tert}-butyl 2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethanoate
    10334
    8E3
    CHEMBL4288572    		 4 C15 H13 F N4 O2 InChI=1S/C15H13FN4O2/c16-
    8-4-9(14(17)21)13-10(5-8)
    19-15(20-13)11-3-7-1-2-18
    -6-12(7)22-11/h3-5,18H,1-
    2,6H2,(H2,17,21)(H,19,20);
    BLVQSAHMDXWBNC-UHFFFAOYSA-N    		 c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(o3)CNC
    C4)F; NC(=O)c1cc(F)cc2[nH]c(nc12)c3oc4CN
    CCc4c3    		 6-fluoranyl-2-(4,5,6,7-tetrahydrofuro[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide
    10335
    8E4    		 2 C16 H27 N O3 InChI=1S/C16H27NO3/c1-2-4
    -13(8-10-18)12-20-15-6-3-
    5-14(11-15)16(19)7-9-17/h
    3,5-6,11,13,16,18-19H,2,4
    ,7-10,12,17H2,1H3/t13-,16
    +/m0/s1;
    UARCALHUUKLSEU-XJKSGUPXSA-N    		 CCC[C@@H](CCO)COc1cccc(c1)[C@@H](CCN)O;
    C(CC(CCO)COc1cccc(c1)C(CCN)O)C; CCC[CH](
    CCO)COc1cccc(c1)[CH](O)CCN; CCCC(CCO)COc
    1cccc(c1)C(CCN)O; CCC[C@@H](CCO)COc1cccc
    (c1)[C@H](O)CCN    		 (3S)-3-({3-[(1R)-3-amino-1-hydroxypropyl]phenoxy}methyl)hexan-1-ol
    10336
    8E6
    CHEMBL4280657    		 1 C15 H13 F N4 O S InChI=1S/C15H13FN4OS/c16-
    8-4-9(14(17)21)13-10(5-8)
    19-15(20-13)12-3-7-6-18-2
    -1-11(7)22-12/h3-5,18H,1-
    2,6H2,(H2,17,21)(H,19,20);
    RVBDGUXYQPDTTD-UHFFFAOYSA-N    		 NC(=O)c1cc(F)cc2[nH]c(nc12)c3sc4CCNCc4c3
    ; c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(s3)C
    CNC4)F    		 6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide
    10337
    8E7
    ZINC000001736661    		 0 C12 H27 N S InChI=1S/C12H27NS/c1-2-3-
    4-5-6-7-8-9-10-13-11-12-1
    4/h13-14H,2-12H2,1H3;
    WOWHRXFAFVDNAP-UHFFFAOYSA-N    		 CCCCCCCCCCNCCS 2-(decylamino)ethane-1-thiol
    10338
    8E8
    CHEMBL3747532    		 2 C25 H26 N6 O2 InChI=1S/C25H26N6O2/c1-2-
    21(32)30-14-6-7-18(15-30)
    31-25-22(24(26)27-16-28-2
    5)23(29-31)17-10-12-20(13
    -11-17)33-19-8-4-3-5-9-19
    /h3-5,8-13,16,18H,2,6-7,1
    4-15H2,1H3,(H2,26,27,28)/
    t18-/m1/s1;
    ROGRQCNRPWIQJN-GOSISDBHSA-N    		 CCC(=O)N1CCC[C@H](C1)n2nc(c3ccc(Oc4ccccc
    4)cc3)c5c(N)ncnc25; CCC(=O)N1CCCC(C1)n2c
    3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N; CC
    C(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)
    Oc5ccccc5)c(ncn3)N; CCC(=O)N1CCC[CH](C1)
    n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25    		 1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one;
    Ibrutinib (bound form)
    10339
    8E9
    CHEMBL1207842
    ZINC000029131032    		 4 C21 H16 N2 O5 S InChI=1S/C21H16N2O5S/c1-1
    1-5-4-6-12(9-11)23-15-10-
    16(29(26,27)28)19(22)18-1
    7(15)20(24)13-7-2-3-8-14(
    13)21(18)25/h2-10,23H,22H
    2,1H3,(H,26,27,28);
    AYMOWRNYHLSUHI-UHFFFAOYSA-N    		 Cc1cccc(c1)Nc2cc(c(c3c2C(=O)c4ccccc4C3=O
    )N)S(=O)(=O)O; Cc1cccc(Nc2cc(c(N)c3C(=O)
    c4ccccc4C(=O)c23)[S](O)(=O)=O)c1; O=S(=O
    )(O)c3cc(c2C(=O)c1ccccc1C(=O)c2c3N)Nc4cc
    (ccc4)C    		 1-AMINO-4-(3-METHYLPHENYL)AMINO-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-SULFONATE
    10340
    8EA
    CHEMBL2010102
    ZINC000059364693    		 1 C19 H32 Cl N S2 InChI=1S/C19H32ClNS2/c1-2
    -3-4-5-6-7-8-9-14-21-15-1
    6-22-23-17-18-10-12-19(20
    )13-11-18/h10-13,21H,2-9,
    14-17H2,1H3;
    MTCITSZEZJBERN-UHFFFAOYSA-N    		 C(CCCCCCCC)CNCCSSCc1ccc(cc1)Cl; CCCCCCCC
    CCNCCSSCc1ccc(Cl)cc1; CCCCCCCCCCNCCSSCc1
    ccc(cc1)Cl    		 N-(2-{[(4-chlorophenyl)methyl]disulfanyl}ethyl)decan-1-amine
    10341
    8EB    		 1 C10 H15 N5 O9 P2 Se InChI=1S/C10H15N5O9P2Se/c
    11-10-13-8-7(9(17)14-10)1
    2-3-15(8)6-1-4(16)5(23-6)
    2-22-26(21,27)24-25(18,19
    )20/h3-6,16H,1-2H2,(H,21,
    27)(H2,18,19,20)(H3,11,13
    ,14,17)/t4-,5+,6+,26+/m0/
    s1;
    XCFKPSIHHMJWLO-PDRQRWKTSA-N    		 c1nc2c(n1C3CC(C(O3)COP(=O)(OP(=O)(O)O)[S
    eH])O)NC(=NC2=O)N; c1nc2c(n1[C@H]3C[C@@H
    ]([C@H](O3)CO[P@](=O)(OP(=O)(O)O)[SeH])O
    )NC(=NC2=O)N; NC1=NC(=O)c2ncn([CH]3C[CH]
    (O)[CH](CO[P]([SeH])(=O)O[P](O)(O)=O)O3)
    c2N1; NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@
    @H](CO[P@]([SeH])(=O)O[P](O)(O)=O)O3)c2N
    1    		 [[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] dihydrogen phosphate
    10342
    8EC
    CHEMBL4290904    		 1 C15 H13 F N4 O S InChI=1S/C15H13FN4OS/c16-
    8-4-9(14(17)21)13-10(5-8)
    19-15(20-13)11-3-7-1-2-18
    -6-12(7)22-11/h3-5,18H,1-
    2,6H2,(H2,17,21)(H,19,20);
    DAIMOGAYMHVUBZ-UHFFFAOYSA-N    		 c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(s3)CNC
    C4)F; NC(=O)c1cc(F)cc2[nH]c(nc12)c3sc4CN
    CCc4c3    		 6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide
    10343
    8EF    		 2 C12 H20 N4 O7 P2 S InChI=1S/C12H20N4O7P2S/c1
    -8-11(3-4-22-25(20,21)23-
    24(17,18)19)26-7-16(8)6-1
    0-5-14-9(2)15-12(10)13/h5
    ,11H,1,3-4,6-7H2,2H3,(H,2
    0,21)(H2,13,14,15)(H2,17,
    18,19)/t11-/m0/s1;
    YBJKPSYOFQHZDJ-NSHDSACASA-N    		 Cc1ncc(c(n1)N)CN2CSC(C2=C)CCOP(=O)(O)OP(
    =O)(O)O; Cc1ncc(c(n1)N)CN2CS[C@H](C2=C)C
    COP(=O)(O)OP(=O)(O)O; Cc1ncc(CN2CS[C@@H]
    (CCO[P](O)(=O)O[P](O)(O)=O)C2=C)c(N)n1;
    Cc1ncc(CN2CS[CH](CCO[P](O)(=O)O[P](O)(O)
    =O)C2=C)c(N)n1    		 2-[(5S)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate
    10344
    8EH    		 4 C24 H27 N7 O5 S InChI=1S/C24H27N7O5S/c1-1
    4-12-25-22(26-13-14)21(32
    )16(3)37(33,34)30-24-29-2
    8-23(17-9-6-8-15(2)27-17)
    31(24)20-18(35-4)10-7-11-
    19(20)36-5/h6-13,16,21,32
    H,1-5H3,(H,29,30)/t16-,21
    -/m0/s1;
    HNGYVRSMVVCWGF-KKSFZXQISA-N    		 COc1cccc(OC)c1n2c(N[S](=O)(=O)[CH](C)[CH
    ](O)c3ncc(C)cn3)nnc2c4cccc(C)n4; COc1ccc
    c(OC)c1n2c(N[S](=O)(=O)[C@@H](C)[C@H](O)
    c3ncc(C)cn3)nnc2c4cccc(C)n4; Cc1cccc(n1)
    c2nnc(n2c3c(cccc3OC)OC)NS(=O)(=O)C(C)C(c
    4ncc(cn4)C)O; Cc1cccc(n1)c2nnc(n2c3c(ccc
    c3OC)OC)NS(=O)(=O)[C@@H](C)[C@@H](c4ncc(
    cn4)C)O    		 (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-oxidanyl-propane-2-sulfonamide
    10345
    8EI
    CHEMBL5169910    		 9 C20 H20 Cl F N6 O3 InChI=1S/C20H20ClFN6O3/c1
    -27-8-13-12(18(27)19(29)2
    4-11-3-5-15(22)14(21)7-11
    )4-6-16(13)25-20(30)31-9-
    17-23-10-28(2)26-17/h3,5,
    7-8,10,16H,4,6,9H2,1-2H3,
    (H,24,29)(H,25,30)/t16-/m
    0/s1;
    XELJQKQGQUNRJT-INIZCTEOSA-N    		 Cn1cc2c(c1C(=O)Nc3ccc(c(c3)Cl)F)CCC2NC(=
    O)OCc4ncn(n4)C; Cn1cnc(COC(=O)NC2CCc3c2c
    n(C)c3C(=O)Nc2ccc(F)c(Cl)c2)n1; Cn1cc2c(
    c1C(=O)Nc3ccc(c(c3)Cl)F)CC[C@@H]2NC(=O)O
    Cc4ncn(n4)C; Cn1cnc(COC(=O)N[CH]2CCc3c2c
    n(C)c3C(=O)Nc4ccc(F)c(Cl)c4)n1; Cn1cnc(C
    OC(=O)N[C@H]2CCc3c2cn(C)c3C(=O)Nc4ccc(F)
    c(Cl)c4)n1    		 (1-methyl-1H-1,2,4-triazol-3-yl)methyl {(4S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-4-yl}carbamate
    10346
    8EJ
    CHEMBL4204179
    ZINC000000039575    		 3 C7 H8 N2 O InChI=1S/C7H8N2O/c1-5-2-3
    -6(4-9-5)7(8)10/h2-4H,1H3
    ,(H2,8,10);
    IJXDURUAYOKSIS-UHFFFAOYSA-N    		 Cc1ccc(cn1)C(=O)N; Cc1ccc(cn1)C(N)=O 6-methylpyridine-3-carboxamide
    10347
    8EK
    CHEMBL4071212    		 2 C18 H13 N3 O3 S2 InChI=1S/C18H13N3O3S2/c19
    -9-13-16(14-5-2-6-25-14)2
    0-18(21-17(13)24)26-10-12
    -4-1-3-11(7-12)8-15(22)23
    /h1-7H,8,10H2,(H,22,23)(H
    ,20,21,24);
    RJQYGCGMQYVVIB-UHFFFAOYSA-N    		 c1cc(cc(c1)CSC2=NC(=C(C(=O)N2)C#N)c3cccs
    3)CC(=O)O; OC(=O)Cc1cccc(CSC2=NC(=C(C#N)
    C(=O)N2)c3sccc3)c1    		 2-[3-[(5-cyano-6-oxidanylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]ethanoic acid
    10348
    8EL    		 9 C12 H20 N4 O7 P2 S InChI=1S/C12H20N4O7P2S/c1
    -8-11(3-4-22-25(20,21)23-
    24(17,18)19)26-7-16(8)6-1
    0-5-14-9(2)15-12(10)13/h5
    H,3-4,6-7H2,1-2H3,(H,20,2
    1)(H2,13,14,15)(H2,17,18,
    19);
    FCUXBJDJFWOWMD-UHFFFAOYSA-N    		 Cc1ncc(CN2CSC(=C2C)CCO[P](O)(=O)O[P](O)(
    O)=O)c(N)n1; Cc1ncc(c(n1)N)CN2CSC(=C2C)C
    COP(=O)(O)OP(=O)(O)O    		 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
    10349
    8EM    		 2 C37 H31 N7 O3 InChI=1S/C37H31N7O3/c1-2-
    9-34-38-33-20-19-28(43(24
    -29-12-8-21-47-29)36(45)2
    7-10-4-3-5-11-27)22-32(33
    )37(46)44(34)23-25-15-17-
    26(18-16-25)30-13-6-7-14-
    31(30)35-39-41-42-40-35/h
    3-8,10-22H,2,9,23-24H2,1H
    3,(H,39,40,41,42);
    SYDVEZUPFQXMSM-UHFFFAOYSA-N    		 CCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4cccc
    c4c5n[nH]nn5)N(Cc6ccco6)C(=O)c7ccccc7; N
    4(Cc1ccc(cc1)c2c(cccc2)c3nnnn3)C(=Nc5ccc
    (cc5C4=O)N(C(c6ccccc6)=O)Cc7occc7)CCC; C
    CCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc
    4c5n[nH]nn5)N(Cc6occc6)C(=O)c7ccccc7    		 N-[(furan-2-yl)methyl]-N-(4-oxo-2-propyl-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)benzamide
    10350
    8EN
    CHEMBL4216073    		 3 C24 H19 F3 N4 O2 InChI=1S/C24H19F3N4O2/c1-
    14-6-8-19(29-23(33)16-4-3
    -5-18(10-16)24(25,26)27)1
    1-20(14)17-7-9-22-30-21(2
    8-15(2)32)13-31(22)12-17/
    h3-13H,1-2H3,(H,28,32)(H,
    29,33);
    MRTHXFZEQBERDI-UHFFFAOYSA-N    		 Cc1ccc(cc1c2ccc3nc(cn3c2)NC(=O)C)NC(=O)c
    4cccc(c4)C(F)(F)F; CC(=O)Nc1cn2cc(ccc2n1
    )c3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C    		 ~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide
    10351
    8EO    		 1 C12 H21 N4 O7 P2 S InChI=1S/C12H20N4O7P2S/c1
    -8-11(3-4-22-25(20,21)23-
    24(17,18)19)26-7-16(8)6-1
    0-5-14-9(2)15-12(10)13/h5
    ,11H,3-4,6-7H2,1-2H3,(H4-
    ,13,14,15,17,18,19,20,21)
    /p+1/t11-/m0/s1;
    FAOXQWUECSMMCY-NSHDSACASA-O    		 Cc1ncc(c(n1)N)C[N+]2=C(C(SC2)CCOP(=O)(O)
    OP(=O)(O)O)C; Cc1ncc(C[N+]2=C(C)[CH](CCO
    [P](O)(=O)O[P](O)(O)=O)SC2)c(N)n1; Cc1nc
    c(C[N+]2=C(C)[C@H](CCO[P](O)(=O)O[P](O)(
    O)=O)SC2)c(N)n1; Cc1ncc(c(n1)N)C[N+]2=C(
    [C@@H](SC2)CCOP(=O)(O)OP(=O)(O)O)C    		 2-[(5S)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2,5-dihydro-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
    10352
    8EP
    ZINC000038207322    		 2 C11 H17 N O8 InChI=1S/C11H17NO8/c12-4(
    9(15)16)1-11(10(17)18)2-6
    -8(20-11)7(14)5(13)3-19-6
    /h4-8,13-14H,1-3,12H2,(H,
    15,16)(H,17,18)/t4-,5+,6+
    ,7-,8-,11+/m0/s1;
    NRTJEXLNSCGBJU-JROTZIKASA-N    		 N[C@@H](C[C@@]1(C[C@H]2OC[C@@H](O)[C@H](
    O)[C@H]2O1)C(O)=O)C(O)=O; C1C2C(C(C(CO2)
    O)O)OC1(CC(C(=O)O)N)C(=O)O; O=C(O)C(N)CC
    2(OC1C(OCC(O)C1O)C2)C(=O)O; N[CH](C[C]1(
    C[CH]2OC[CH](O)[CH](O)[CH]2O1)C(O)=O)C(O
    )=O; C1[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)
    O)O[C@@]1(C[C@@H](C(=O)O)N)C(=O)O    		 (2R,3aR,6R,7S,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid
    10353
    8EQ
    CHEMBL4072922    		 6 C12 H12 Cl N O5 InChI=1S/C12H12ClNO5/c1-2
    -18-9-6-10-8(5-7(9)13)14(
    12(17)19-10)4-3-11(15)16/
    h5-6H,2-4H2,1H3,(H,15,16);
    KPOKXAQERBEAHE-UHFFFAOYSA-N    		 CCOc1cc2c(cc1Cl)N(C(=O)O2)CCC(=O)O; CCOc
    1cc2OC(=O)N(CCC(O)=O)c2cc1Cl    		 3-(5-chloranyl-6-ethoxy-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid
    10354
    8ES
    CHEMBL289472
    ZINC000003842574    		 3 C36 H29 N7 O2 S InChI=1S/C36H29N7O2S/c1-2
    -33-37-31-19-18-27(42(22-
    24-9-4-3-5-10-24)36(45)32
    -13-8-20-46-32)21-30(31)3
    5(44)43(33)23-25-14-16-26
    (17-15-25)28-11-6-7-12-29
    (28)34-38-40-41-39-34/h3-
    21H,2,22-23H2,1H3,(H,38,3
    9,40,41);
    KDPHUUTUDFDLBT-UHFFFAOYSA-N    		 CCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc
    4c5n[nH]nn5)N(Cc6ccccc6)C(=O)c7cccs7; N4
    (C(c3c(ccc(N(C(=O)c1cccs1)Cc2ccccc2)c3)N
    =C4CC)=O)Cc7ccc(c6ccccc6c5nnnn5)cc7; CCC
    1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5
    n[nH]nn5)N(Cc6ccccc6)C(=O)c7sccc7    		 N-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide
    10355
    8ET
    CHEMBL1343177
    ZINC000000556491    		 2 C15 H11 N3 O InChI=1S/C15H11N3O/c19-15
    (11-4-2-8-16-10-11)18-14-
    7-1-6-13-12(14)5-3-9-17-1
    3/h1-10H,(H,18,19);
    OLVQCHMCFCRHSB-UHFFFAOYSA-N    		 c1cc2c(cccn2)c(c1)NC(=O)c3cccnc3; O=C(Nc
    1cccc2ncccc12)c3cccnc3    		 ~{N}-quinolin-5-ylpyridine-3-carboxamide
    10356
    8EU    		 2 C9 H12 N O5 P InChI=1S/C9H12NO5P/c1-2-1
    6(13,14)15-7-8-3-5-9(6-4-
    8)10(11)12/h3-6H,2,7H2,1H
    3,(H,13,14);
    JKNVUUFWZPUKAB-UHFFFAOYSA-N    		 CC[P](O)(=O)OCc1ccc(cc1)[N+]([O-])=O; CC
    P(=O)(O)OCc1ccc(cc1)[N+](=O)[O-]    		 ethyl-[(4-nitrophenyl)methoxy]phosphinic acid
    10357
    8EV
    CHEMBL4116969    		 8 C19 H18 N4 O InChI=1S/C19H18N4O/c1-22-
    11-15-6-14(10-20)7-17(8-1
    5)24-12-13-2-3-16-4-5-19(
    21)23-18(16)9-13/h2-9,22H
    ,11-12H2,1H3,(H2,21,23);
    QYHMAWINXHLCMX-UHFFFAOYSA-N    		 c31nc(ccc1ccc(COc2cc(cc(CNC)c2)C#N)c3)N;
    CNCc1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)C#N;
    CNCc1cc(OCc2ccc3ccc(N)nc3c2)cc(c1)C#N    		 3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile
    10358
    8EW    		 2 C6 H8 O4 InChI=1S/C6H8O4/c1-4(2-5(
    7)8)3-6(9)10/h2H,3H2,1H3,
    (H,7,8)(H,9,10);
    WKRBKYFIJPGYQC-UHFFFAOYSA-N    		 CC(=CC(=O)O)CC(=O)O; CC(CC(O)=O)=CC(O)=O
    ; C\C(CC(O)=O)=C\C(O)=O    		 3-methylpent-2-enedioic acid
    10359
    8EX
    ZINC000012494419    		 6 C8 H15 N O12 S2 InChI=1S/C8H15NO12S2/c1-3
    (10)9-5-6(11)7(21-23(16,1
    7)18)4(20-8(5)12)2-19-22(
    13,14)15/h4-8,11-12H,2H2,
    1H3,(H,9,10)(H,13,14,15)(
    H,16,17,18)/t4-,5-,6-,7+,
    8-/m1/s1;
    KWDXXNWKTRGMDM-UIAUGNHASA-N    		 CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)OS(=O)(
    =O)O)O; CC(=O)N[C@H]1[C@H](O)O[C@H](CO[S
    ](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H]1O;
    CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1
    O)COS(=O)(=O)O)OS(=O)(=O)O)O; CC(=O)N[CH
    ]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O[S](
    O)(=O)=O)[CH]1O    		 2-acetamido-2-deoxy-4,6-di-O-sulfo-beta-D-galactopyranose;
    [(2R,3R,4R,5R,6R)-5-acetamido-4,6-bis(oxidanyl)-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate;
    N-acetyl-4-sulfo-6-sulfo-beta-D-galactopyranose;
    2-acetamido-2-deoxy-4,6-di-O-sulfo-beta-D-galactose;
    2-acetamido-2-deoxy-4,6-di-O-sulfo-D-galactose;
    2-acetamido-2-deoxy-4,6-di-O-sulfo-galactose
    10360
    8EY
    CHEMBL4079543    		 13 C20 H20 N4 O InChI=1S/C20H20N4O/c1-13-
    5-20(22)24-19-9-14(3-4-18
    (13)19)12-25-17-7-15(10-2
    1)6-16(8-17)11-23-2/h3-9,
    23H,11-12H2,1-2H3,(H2,22,
    24);
    NLOWGCVMDAJXMN-UHFFFAOYSA-N    		 CNCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
    ; Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CNC
    )N; c1(cc(CNC)cc(c1)OCc2cc3nc(cc(C)c3cc2
    )N)C#N    		 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile
    10361
    8EZ
    ZINC000000389535    		 2 C8 H14 O2 InChI=1S/C8H14O2/c1-6-4-2
    -3-5-7(6)8(9)10/h6-7H,2-5
    H2,1H3,(H,9,10)/t6-,7+/m0
    /s1;
    VSKXJRZPVDLHFY-NKWVEPMBSA-N    		 C[CH]1CCCC[CH]1C(O)=O; CC1CCCCC1C(=O)O;
    C[C@H]1CCCC[C@H]1C(=O)O; C[C@H]1CCCC[C@H
    ]1C(O)=O    		 (1~{R},2~{S})-2-methylcyclohexane-1-carboxylic acid
    10362
    8F0
    CHEMBL4161704    		 1 C22 H27 N3 O InChI=1S/C22H27N3O/c1-14-
    5-7-17(8-6-14)15(2)23-18-
    9-12-20-21(13-18)25(19-10
    -11-19)16(3)22(26)24(20)4
    /h5-9,12-13,15-16,19,23H,
    10-11H2,1-4H3/t15-,16-/m0
    /s1;
    UJLYWYBIZBFHNH-HOTGVXAUSA-N    		 Cc1ccc(cc1)[C@H](C)Nc2ccc3c(c2)N([C@H](C
    (=O)N3C)C)C4CC4; C[C@H](Nc1ccc2N(C)C(=O)
    [C@H](C)N(C3CC3)c2c1)c4ccc(C)cc4; Cc1ccc
    (cc1)C(C)Nc2ccc3c(c2)N(C(C(=O)N3C)C)C4CC
    4; C[CH](Nc1ccc2N(C)C(=O)[CH](C)N(C3CC3)
    c2c1)c4ccc(C)cc4    		 (3~{S})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{S})-1-(4-methylphenyl)ethyl]amino]-3~{H}-quinoxalin-2-one
    10363
    8F1
    CHEMBL4099944    		 4 C21 H22 N4 O InChI=1S/C21H22N4O/c1-14-
    7-21(23)25-20-11-16(3-4-1
    9(14)20)13-26-18-9-15(5-6
    -24-2)8-17(10-18)12-22/h3
    -4,7-11,24H,5-6,13H2,1-2H
    3,(H2,23,25);
    QKCPYJJSYKWGHS-UHFFFAOYSA-N    		 N#Cc1cc(CCNC)cc(c1)OCc2cc3c(cc2)c(cc(N)n
    3)C; Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)
    CCNC)N; CNCCc1cc(OCc2ccc3c(C)cc(N)nc3c2)
    cc(c1)C#N    		 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[2-(methylamino)ethyl]benzonitrile
    10364
    8F2
    CHEMBL4068642    		 1 C22 H20 N2 O5 S InChI=1S/C22H20N2O5S/c23-
    30(28,29)17-8-6-15(7-9-17
    )22(27)24-11-10-16-12-19(
    25)20(26)13-18(16)21(24)1
    4-4-2-1-3-5-14/h1-9,12-13
    ,21,25-26H,10-11H2,(H2,23
    ,28,29)/t21-/m1/s1;
    UBKCMPKCMMEDIG-OAQYLSRUSA-N    		 N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c(
    O)cc3[CH]2c4ccccc4; c1ccc(cc1)C2c3cc(c(c
    c3CCN2C(=O)c4ccc(cc4)S(=O)(=O)N)O)O; c1c
    cc(cc1)[C@@H]2c3cc(c(cc3CCN2C(=O)c4ccc(c
    c4)S(=O)(=O)N)O)O; N[S](=O)(=O)c1ccc(cc1
    )C(=O)N2CCc3cc(O)c(O)cc3[C@H]2c4ccccc4    		 (R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide
    10365
    8F3
    CHEMBL4095957    		 1 C22 H20 N2 O5 S InChI=1S/C22H20N2O5S/c23-
    30(28,29)17-8-6-15(7-9-17
    )22(27)24-11-10-16-12-19(
    25)20(26)13-18(16)21(24)1
    4-4-2-1-3-5-14/h1-9,12-13
    ,21,25-26H,10-11H2,(H2,23
    ,28,29)/t21-/m0/s1;
    UBKCMPKCMMEDIG-NRFANRHFSA-N    		 N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c(
    O)cc3[CH]2c4ccccc4; c1ccc(cc1)C2c3cc(c(c
    c3CCN2C(=O)c4ccc(cc4)S(=O)(=O)N)O)O; c1c
    cc(cc1)[C@H]2c3cc(c(cc3CCN2C(=O)c4ccc(cc
    4)S(=O)(=O)N)O)O; N[S](=O)(=O)c1ccc(cc1)
    C(=O)N2CCc3cc(O)c(O)cc3[C@@H]2c4ccccc4    		 4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide
    10366
    8F4
    CHEMBL288850
    ZINC000003785353    		 1 C6 H12 N2 O InChI=1S/C6H12N2O/c7-5-3-
    1-2-4-8-6(5)9/h5H,1-4,7H2
    ,(H,8,9)/t5-/m0/s1;
    BOWUOGIPSRVRSJ-YFKPBYRVSA-N    		 N[CH]1CCCCNC1=O; C1CCNC(=O)[C@H](C1)N; N
    [C@H]1CCCCNC1=O; C1CCNC(=O)C(C1)N    		 (3~{S})-3-azanylazepan-2-one
    10367
    8F5    		 1 C47 H62 N4 O14 InChI=1S/C47H62N4O14/c1-9
    -10-24-39-27(13-16-33(56)
    57)46(7,22-37(64)65)47(8,
    51-39)42-28(19-35(60)61)4
    4(5,18-17-34(58)59)40(50-
    42)23(2)38-26(12-15-32(54
    )55)43(3,4)30(49-38)20-29
    -25(11-14-31(52)53)45(6,2
    1-36(62)63)41(24)48-29/h9
    ,20,23,25,27-28,42,51H,1,
    10-19,21-22H2,2-8H3,(H,52
    ,53)(H,54,55)(H,56,57)(H,
    58,59)(H,60,61)(H,62,63)(
    H,64,65)/b29-20-,39-24-/t
    23-,25-,27-,28+,42-,44-,4
    5+,46+,47+/m1/s1;
    VXYZYIAZOLQLTR-JBBZEPTESA-N    		 CC1C2=C(C(C(=N2)C=C3C(C(C(=N3)C(=C4C(C(C
    (N4)(C5C(C(C1=N5)(C)CCC(=O)O)CC(=O)O)C)(
    C)CC(=O)O)CCC(=O)O)CC=C)(C)CC(=O)O)CCC(=
    O)O)(C)C)CCC(=O)O; C[C@@H]1C2=C(C(C(=N2)
    /C=C\3/[C@H]([C@](C(=N3)/C(=C\4/[C@H]([C
    @]([C@@](N4)([C@H]5[C@@H]([C@@](C1=N5)(C
    )CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)
    /CC=C)(C)CC(=O)O)CCC(=O)O)(C)C)CCC(=O)O;
    C[CH]1C2=C(CCC(O)=O)C(C)(C)C(=N2)C=C3N=
    C(C(=C4N[C](C)([CH]5N=C1[C](C)(CCC(O)=O)
    [CH]5CC(O)=O)[C](C)(CC(O)=O)[CH]4CCC(O)=
    O)CC=C)[C](C)(CC(O)=O)[CH]3CCC(O)=O; C[C
    @@H]1C2=C(CCC(O)=O)C(C)(C)C(=N2)\C=C3/N=
    C(\C(=C4/N[C@@](C)([C@@H]5N=C1[C@](C)(CC
    C(O)=O)[C@H]5CC(O)=O)[C@@](C)(CC(O)=O)[C
    @@H]4CCC(O)=O)CC=C)[C@@](C)(CC(O)=O)[C@@
    H]3CCC(O)=O
    10368
    8F6    		 1 C21 H25 N3 O InChI=1S/C21H25N3O/c1-14(
    16-7-5-4-6-8-16)22-17-9-1
    2-19-20(13-17)24(18-10-11
    -18)15(2)21(25)23(19)3/h4
    -9,12-15,18,22H,10-11H2,1
    -3H3/t14-,15-/m1/s1;
    YJXOISPYJORRTP-HUUCEWRRSA-N    		 C[C@@H](Nc1ccc2N(C)C(=O)[C@@H](C)N(C3CC3
    )c2c1)c4ccccc4; C[C@@H]1C(=O)N(c2ccc(cc2
    N1C3CC3)N[C@H](C)c4ccccc4)C; C[CH](Nc1cc
    c2N(C)C(=O)[CH](C)N(C3CC3)c2c1)c4ccccc4;
    CC1C(=O)N(c2ccc(cc2N1C3CC3)NC(C)c4ccccc
    4)C    		 (3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{R})-1-phenylethyl]amino]-3~{H}-quinoxalin-2-one
    10369
    8F7
    CHEMBL4117287    		 2 C21 H22 N4 InChI=1S/C21H22N4/c1-14-7
    -21(23)25-20-11-15(5-6-19
    (14)20)3-4-16-8-17(12-22)
    10-18(9-16)13-24-2/h5-11,
    24H,3-4,13H2,1-2H3,(H2,23
    ,25);
    RWCOIXDPXHFMEG-UHFFFAOYSA-N    		 CNCc1cc(CCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
    ; N#Cc1cc(CNC)cc(c1)CCc2cc3c(cc2)c(cc(N)
    n3)C; Cc1cc(nc2c1ccc(c2)CCc3cc(cc(c3)C#N
    )CNC)N    		 3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-[(methylamino)methyl]benzonitrile
    10370
    8F9
    CHEMBL4169634    		 1 C22 H27 N3 O InChI=1S/C22H27N3O/c1-14-
    5-7-17(8-6-14)15(2)23-18-
    9-12-20-21(13-18)25(19-10
    -11-19)16(3)22(26)24(20)4
    /h5-9,12-13,15-16,19,23H,
    10-11H2,1-4H3/t15-,16+/m0
    /s1;
    UJLYWYBIZBFHNH-JKSUJKDBSA-N    		 Cc1ccc(cc1)[C@H](C)Nc2ccc3c(c2)N([C@@H](
    C(=O)N3C)C)C4CC4; Cc1ccc(cc1)C(C)Nc2ccc3
    c(c2)N(C(C(=O)N3C)C)C4CC4; C[CH](Nc1ccc2
    N(C)C(=O)[CH](C)N(C3CC3)c2c1)c4ccc(C)cc4
    ; C[C@H](Nc1ccc2N(C)C(=O)[C@@H](C)N(C3CC
    3)c2c1)c4ccc(C)cc4    		 (3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{S})-1-(4-methylphenyl)ethyl]amino]-3~{H}-quinoxalin-2-one
    10371
    8FB    		 0 C17 H29 N3 O6 S InChI=1S/C17H29N3O6S/c1-7
    -12(11(8(2)21)16(23)24)19
    -13(17(25)26)14(7)27-9-5-
    10(18-6-9)15(22)20(3)4/h7
    -14,18-19,21H,5-6H2,1-4H3
    ,(H,23,24)(H,25,26)/t7-,8
    -,9+,10+,11-,12-,13-,14+/
    m1/s1;
    RSEFIYIGPKKSNI-HXVKMORWSA-N    		 C[C@H]1[C@@H](C(N[C@H]1[C@@H]([C@@H](C)O
    )C(=O)O)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)N(
    C)C; CC1C(C(NC1C(C(C)O)C(=O)O)C(=O)O)SC2
    CC(NC2)C(=O)N(C)C; C[CH](O)[CH]([CH]1N[C
    H]([CH](S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1
    C)C(O)=O)C(O)=O; C[C@@H](O)[C@H]([C@@H]1
    N[C@H]([C@@H](S[C@@H]2CN[C@@H](C2)C(=O)N
    (C)C)[C@@H]1C)C(O)=O)C(O)=O    		 (3~{S},4~{R},5~{S})-5-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-[(3~{S},5~{S})-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-pyrrolidine-2-carboxylic acid
    10372
    8FC    		 1 C21 H25 N3 O3 S InChI=1S/C21H25N3O3S/c1-1
    4-5-10-17(11-6-14)28(26,2
    7)22-15-7-12-18-19(13-15)
    24(16-8-9-16)21(2,3)20(25
    )23(18)4/h5-7,10-13,16,22
    H,8-9H2,1-4H3;
    BMUTYNYGILXHBP-UHFFFAOYSA-N    		 Cc1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2)N(C(C(=O
    )N3C)(C)C)C4CC4; CN1C(=O)C(C)(C)N(C2CC2)
    c3cc(N[S](=O)(=O)c4ccc(C)cc4)ccc13    		 ~{N}-(4-cyclopropyl-1,3,3-trimethyl-2-oxidanylidene-quinoxalin-6-yl)-4-methyl-benzenesulfonamide
    10373
    8FD
    CHEMBL4105240    		 12 C22 H24 N4 O InChI=1S/C22H24N4O/c1-14-
    6-22(24)26-21-11-16(4-5-2
    0(14)21)13-27-19-9-17(7-1
    5(2)25-3)8-18(10-19)12-23
    /h4-6,8-11,15,25H,7,13H2,
    1-3H3,(H2,24,26)/t15-/m0/
    s1;
    PUGNZMCPLRURSU-HNNXBMFYSA-N    		 Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CC(C)
    NC)N; CN[CH](C)Cc1cc(OCc2ccc3c(C)cc(N)nc
    3c2)cc(c1)C#N; Cc1cc(nc2c1ccc(c2)COc3cc(
    cc(c3)C#N)C[C@H](C)NC)N; CN[C@@H](C)Cc1c
    c(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N; N#Cc
    1cc(CC(NC)C)cc(c1)OCc2cc3c(cc2)c(cc(N)n3
    )C    		 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile
    10374
    8FF    		 1 C33 H49 N O3 InChI=1S/C33H49NO3/c1-5-6
    -9-25(14-17-30(35)29-11-8
    -19-34-29)22(2)27-15-16-2
    8-26(10-7-18-33(27,28)4)1
    3-12-24-20-31(36)23(3)32(
    37)21-24/h8,11-13,19,22,2
    5,27-28,31-32,34,36-37H,3
    ,5-7,9-10,14-18,20-21H2,1
    -2,4H3/b26-13+/t22-,25+,2
    7-,28+,31-,32-,33-/m1/s1;
    LSFVNCITLLLHBJ-LTRSXRPOSA-N    		 CCCCC(CCC(=O)c1ccc[nH]1)C(C)C2CCC3C2(CCC
    C3=CC=C4CC(C(=C)C(C4)O)O)C; CCCC[CH](CCC
    (=O)c1[nH]ccc1)[CH](C)[CH]2CC[CH]3C(CCC[
    C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4; CCCC
    [C@@H](CCC(=O)c1[nH]ccc1)[C@@H](C)[C@H]2
    CC[C@H]3C(/CCC[C@]23C)=C/C=C\4C[C@@H](O)
    C(=C)[C@H](O)C\4; CCCC[C@@H](CCC(=O)c1cc
    c[nH]1)[C@@H](C)[C@H]2CC[C@@H]\3[C@@]2(C
    CC/C3=C\C=C4C[C@H](C(=C)[C@@H](C4)O)O)C
    10375
    8FG    		 0 C25 H25 N6 O8 P InChI=1S/C25H25N6O8P/c1-1
    2(32)30(15-6-7-17-14(9-15
    )8-13-4-2-3-5-16(13)17)25
    -27-21-22(28-24(26)29-23(
    21)34)31(25)20-10-18(33)1
    9(39-20)11-38-40(35,36)37
    /h2-7,9,18-20,33H,8,10-11
    H2,1H3,(H2,35,36,37)(H3,2
    6,28,29,34)/t18-,19+,20+/
    m0/s1;
    NDOGYHUMWQPHFA-XUVXKRRUSA-N    		 CC(=O)N(c1ccc-2c(c1)Cc3c2cccc3)c4nc5c(n4
    C6CC(C(O6)COP(=O)(O)O)O)N=C(NC5=O)N; CC(
    =O)N(c1ccc2c(Cc3ccccc23)c1)c4nc5C(=O)NC(
    =Nc5n4[C@H]6C[C@H](O)[C@@H](CO[P](O)(O)=
    O)O6)N; O=C1c2nc(n(c2N=C(N)N1)C3OC(C(O)C
    3)COP(=O)(O)O)N(c6ccc5c4ccccc4Cc5c6)C(=O
    )C; CC(=O)N(c1ccc-2c(c1)Cc3c2cccc3)c4nc5
    c(n4[C@H]6C[C@@H]([C@H](O6)COP(=O)(O)O)O
    )N=C(NC5=O)N; CC(=O)N(c1ccc2c(Cc3ccccc23
    )c1)c4nc5C(=O)NC(=Nc5n4[CH]6C[CH](O)[CH]
    (CO[P](O)(O)=O)O6)N    		 N-(5'-PHOSPHO-2'-DEOXYGUANOSIN-8-YL)-2-ACETYLAMINOFLUORENE
    10376
    8FH
    CHEMBL1171
    ZINC000003860797    		 3 C2 H3 Cl3 O InChI=1S/C2H3Cl3O/c3-2(4,
    5)1-6/h6H,1H2;
    KPWDGTGXUYRARH-UHFFFAOYSA-N    		 OCC(Cl)(Cl)Cl; C(C(Cl)(Cl)Cl)O 2,2,2-tris-chloroethanol
    10377
    8FI    		 1 C17 H14 F3 N3 O2 InChI=1S/C17H14F3N3O2/c18
    -17(19,20)10-5-6-13(12(9-
    10)16(24)25)21-8-7-15-11-
    3-1-2-4-14(11)22-23-15/h1
    -6,9,21H,7-8H2,(H,22,23)(
    H,24,25);
    WSXHJABEUABMJU-UHFFFAOYSA-N    		 c1ccc2c(c1)c([nH]n2)CCNc3ccc(cc3C(=O)O)C
    (F)(F)F; FC(F)(F)c1ccc(NCCc2[NH]nc3ccccc
    23)c(c1)C(=O)O; OC(=O)c1cc(ccc1NCCc2[nH]
    nc3ccccc23)C(F)(F)F    		 2-{[2-(2H-indazol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid
    10378
    8FK    		 2 C19 H18 N2 O3 S InChI=1S/C19H18N2O3S/c1-2
    1-14-9-8-12(20-18(22)15-6
    -4-10-24-15)11-17(14)25-1
    6-7-3-2-5-13(16)19(21)23/
    h2-3,5,7-9,11,15H,4,6,10H
    2,1H3,(H,20,22)/t15-/m0/s
    1;
    DOZUHRRHXYFZFW-HNNXBMFYSA-N    		 CN1C(=O)c2ccccc2Sc3cc(NC(=O)[CH]4CCCO4)c
    cc13; CN1c2ccc(cc2Sc3ccccc3C1=O)NC(=O)C4
    CCCO4; CN1c2ccc(cc2Sc3ccccc3C1=O)NC(=O)[
    C@@H]4CCCO4; CN1C(=O)c2ccccc2Sc3cc(NC(=O
    )[C@@H]4CCCO4)ccc13    		 (2~{S})-~{N}-(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)oxolane-2-carboxamide
    10379
    8FL    		 2 C12 H20 N4 O8 P2 S InChI=1S/C12H20N4O8P2S/c1
    -7-10(3-4-23-26(21,22)24-
    25(18,19)20)27-12(17)16(7
    )6-9-5-14-8(2)15-11(9)13/
    h5,12,17H,3-4,6H2,1-2H3,(
    H,21,22)(H2,13,14,15)(H2,
    18,19,20)/t12-/m1/s1;
    GFCMTWPFATXWRY-GFCCVEGCSA-N    		 Cc1ncc(c(n1)N)CN2[C@@H](SC(=C2C)CCOP(=O)
    (O)OP(=O)(O)O)O; Cc1ncc(CN2[C@H](O)SC(=C
    2C)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1; Cc1
    ncc(c(n1)N)CN2C(SC(=C2C)CCOP(=O)(O)OP(=O
    )(O)O)O; Cc1ncc(CN2[CH](O)SC(=C2C)CCO[P]
    (O)(=O)O[P](O)(O)=O)c(N)n1    		 2-[(2R)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-oxidanyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
    10380
    8FM    		 3 C30 H40 N2 O8 S InChI=1S/C30H40N2O8S/c1-1
    9(2)15-32(41(35,36)23-11-
    9-22(37-3)10-12-23)16-27(
    33)26(13-20-7-5-4-6-8-20)
    31-30(34)40-28-21-14-24-2
    5(28)18-39-29(24)38-17-21
    /h4-12,19,21,24-29,33H,13
    -18H2,1-3H3,(H,31,34)/t21
    -,24-,25-,26+,27-,28+,29+
    /m1/s1;
    JVINLJIUYCLBEU-JBQMQJJESA-N    		 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](
    O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3[C@H]4CO[
    C@H]5OC[C@@H]3[C@H]5C4; c5c(S(=O)(N(CC(C
    )C)CC(O)C(NC(OC2C1COC3C(C1)C2CO3)=O)Cc4c
    cccc4)=O)ccc(c5)OC; CC(C)CN(CC(C(Cc1cccc
    c1)NC(=O)OC2C3CC4C2COC4OC3)O)S(=O)(=O)c5
    ccc(cc5)OC; CC(C)CN(C[C@H]([C@H](Cc1cccc
    c1)NC(=O)O[C@H]2[C@@H]3C[C@@H]4[C@H]2CO[
    C@@H]4OC3)O)S(=O)(=O)c5ccc(cc5)OC; COc1c
    cc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](
    Cc2ccccc2)NC(=O)O[CH]3[CH]4CO[CH]5OC[CH]
    3[CH]5C4    		 (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
    10381
    8FN
    ZINC000035453841    		 7 C22 H15 N5 O2 S InChI=1S/C22H15N5O2S/c28-
    22-15-3-1-2-4-18(15)30-19
    -11-13(5-8-17(19)27(22)14
    -6-7-14)20-25-21(29-26-20
    )16-12-23-9-10-24-16/h1-5
    ,8-12,14H,6-7H2;
    ASTXHKRSUWDWQE-UHFFFAOYSA-N    		 O=C1N(C2CC2)c3ccc(cc3Sc4ccccc14)c5noc(n5
    )c6cnccn6; c1ccc2c(c1)C(=O)N(c3ccc(cc3S2
    )c4nc(on4)c5cnccn5)C6CC6    		 5-cyclopropyl-2-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one
    10382
    8FO    		 2 C18 H16 F4 O2 InChI=1S/C18H16F4O2/c1-3-
    13(17(23)24)11-6-7-14(15(
    8-11)18(20,21)22)12-5-4-1
    0(2)16(19)9-12/h4-9,13H,3
    H2,1-2H3,(H,23,24)/t13-/m
    1/s1;
    IZMCUINTVDMYCG-CYBMUJFWSA-N    		 CC[CH](C(O)=O)c1ccc(c2ccc(C)c(F)c2)c(c1)
    C(F)(F)F; CCC(c1ccc(c(c1)C(F)(F)F)c2ccc(
    c(c2)F)C)C(=O)O; CC[C@H](c1ccc(c(c1)C(F)
    (F)F)c2ccc(c(c2)F)C)C(=O)O; CC[C@@H](C(O
    )=O)c1ccc(c2ccc(C)c(F)c2)c(c1)C(F)(F)F    		 (2~{R})-2-[4-(3-fluoranyl-4-methyl-phenyl)-3-(trifluoromethyl)phenyl]butanoic acid
    10383
    8FP
    CHEMBL3683778
    ZINC000068203934    		 2 C37 H44 N4 O6 S2 InChI=1S/C37H44N4O6S2/c1-
    25(2)22-40(49(45,46)31-17
    -15-30(47-4)16-18-31)23-3
    4(42)32(20-27-10-6-5-7-11
    -27)39-35(43)28-12-8-13-2
    9(21-28)37(44)41-19-9-14-
    33(41)36-38-26(3)24-48-36
    /h5-8,10-13,15-18,21,24-2
    5,32-34,42H,9,14,19-20,22
    -23H2,1-4H3,(H,39,43)/t32
    -,33+,34+/m0/s1;
    ZHCCHBWXFODCGA-LBFZIJHGSA-N    		 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)
    [CH](Cc2ccccc2)NC(=O)c3cccc(c3)C(=O)N4CC
    C[CH]4c5scc(C)n5; COc1ccc(cc1)[S](=O)(=O
    )N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=
    O)c3cccc(c3)C(=O)N4CCC[C@@H]4c5scc(C)n5;
    c5(ccc(S(=O)(N(CC(C)C)CC(O)C(NC(=O)c1cc
    cc(c1)C(=O)N2CCCC2c3scc(n3)C)Cc4ccccc4)=
    O)cc5)OC; Cc1csc(n1)C2CCCN2C(=O)c3cccc(c
    3)C(=O)NC(Cc4ccccc4)C(CN(CC(C)C)S(=O)(=O
    )c5ccc(cc5)OC)O; Cc1csc(n1)[C@H]2CCCN2C(
    =O)c3cccc(c3)C(=O)N[C@@H](Cc4ccccc4)[C@@
    H](CN(CC(C)C)S(=O)(=O)c5ccc(cc5)OC)O    		 N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
    10384
    8FQ
    CHEMBL4214962    		 1 C24 H27 F N6 O3 InChI=1S/C24H27FN6O3/c1-3
    1-17-9-4-10-18(34-2)21(17
    )30-22(31)16(8-5-11-27-19
    (26)12-25)29-23(32)15-7-3
    -6-14-13-28-24(33)20(14)1
    5/h3-4,6-7,9-10,16H,5,8,1
    1-13H2,1-2H3,(H2,26,27)(H
    ,28,33)(H,29,32)/t16-/m0/
    s1;
    DMTSALXYYYZIBF-INIZCTEOSA-N    		 Cn1c2cccc(c2nc1C(CCCNC(=N)CF)NC(=O)c3ccc
    c4c3C(=O)NC4)OC; [H]/N=C(\CF)/NCCC[C@@H]
    (c1nc2c(n1C)cccc2OC)NC(=O)c3cccc4c3C(=O)
    NC4; COc1cccc2n(C)c(nc12)[CH](CCCNC(=N)C
    F)NC(=O)c3cccc4CNC(=O)c34; COc1cccc2n(C)
    c(nc12)[C@H](CCCNC(=N)CF)NC(=O)c3cccc4CN
    C(=O)c34    		 ~{N}-[(1~{S})-4-(2-fluoranylethanimidoylamino)-1-(4-methoxy-1-methyl-benzimidazol-2-yl)butyl]-3-oxidanylidene-1,2-dihydroisoindole-4-carboxamide
    10385
    8FR
    CHEMBL4084054    		 1 C17 H20 Cl N7 InChI=1S/C17H20ClN7/c1-24
    -9-15(20-10-24)22-16-13-8
    -11(18)2-3-14(13)21-17(23
    -16)25-6-4-12(19)5-7-25/h
    2-3,8-10,12H,4-7,19H2,1H3
    ,(H,21,22,23);
    FFRWUFYTZPMLTK-UHFFFAOYSA-N    		 Cn1cnc(Nc2nc(nc3ccc(Cl)cc23)N4CCC(N)CC4)
    c1; Cn1cc(nc1)Nc2c3cc(ccc3nc(n2)N4CCC(CC
    4)N)Cl    		 2-(4-azanylpiperidin-1-yl)-6-chloranyl-N-(1-methylimidazol-4-yl)quinazolin-4-amine
    10386
    8FS
    ZINC000000404197    		 0 C8 H4 F2 InChI=1S/C8H4F2/c1-2-6-3-
    4-7(9)5-8(6)10/h1,3-5H;
    HRUJQXRGWQWYDH-UHFFFAOYSA-N    		 C#Cc1ccc(cc1F)F; Fc1ccc(C#C)c(F)c1; Fc1c
    c(F)ccc1C#C    		 1-ethynyl-2,4-difluorobenzene
    10387
    8FT
    CHEMBL4210993    		 1 C26 H31 F N6 O3 InChI=1S/C26H31FN6O3/c1-4
    -33-15-16-8-5-9-17(22(16)
    26(33)35)25(34)30-18(10-7
    -13-29-21(28)14-27)24-31-
    23-19(32(24)2)11-6-12-20(
    23)36-3/h5-6,8-9,11-12,18
    H,4,7,10,13-15H2,1-3H3,(H
    2,28,29)(H,30,34)/t18-/m0
    /s1;
    OVAMJGKJUQRQOY-SFHVURJKSA-N    		 CCN1Cc2cccc(C(=O)N[CH](CCCNC(=N)CF)c3nc4
    c(OC)cccc4n3C)c2C1=O; CCN1Cc2cccc(C(=O)N
    [C@@H](CCCNC(=N)CF)c3nc4c(OC)cccc4n3C)c2
    C1=O; CCN1Cc2cccc(c2C1=O)C(=O)NC(CCCNC(=
    N)CF)c3nc4c(n3C)cccc4OC; [H]/N=C(\CF)/NC
    CC[C@@H](c1nc2c(n1C)cccc2OC)NC(=O)c3cccc
    4c3C(=O)N(C4)CC    		 2-ethyl-~{N}-[(1~{S})-4-(2-fluoranylethanimidoylamino)-1-(4-methoxy-1-methyl-benzimidazol-2-yl)butyl]-3-oxidanylidene-1~{H}-isoindole-4-carboxamide
    10388
    8FU
    CHEMBL4079783    		 1 C18 H20 Cl N7 O InChI=1S/C18H20ClN7O/c1-1
    0-7-15(25-24-10)22-16-13-
    8-12(19)3-4-14(13)21-17(2
    3-16)18(27)26-6-5-20-11(2
    )9-26/h3-4,7-8,11,20H,5-6
    ,9H2,1-2H3,(H2,21,22,23,2
    4,25)/t11-/m1/s1;
    WQTMYTFWTYPJST-LLVKDONJSA-N    		 C[CH]1CN(CCN1)C(=O)c2nc(Nc3cc(C)[nH]n3)c
    4cc(Cl)ccc4n2; Cc1cc(n[nH]1)Nc2c3cc(ccc3
    nc(n2)C(=O)N4CCNC(C4)C)Cl; C[C@@H]1CN(CC
    N1)C(=O)c2nc(Nc3cc(C)[nH]n3)c4cc(Cl)ccc4
    n2; Cc1cc(n[nH]1)Nc2c3cc(ccc3nc(n2)C(=O)
    N4CCN[C@@H](C4)C)Cl    		 [6-chloranyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
    10389
    8FV
    CHEMBL4171228    		 1 C26 H21 N5 O2 InChI=1S/C26H21N5O2/c1-13
    -23(14(2)33-31-13)19-11-2
    1-18(12-22(19)32-4)24-25(
    28-15(3)29-26(24)30-21)17
    -9-10-27-20-8-6-5-7-16(17
    )20/h5-12H,1-4H3,(H,28,29
    ,30);
    AEANZCXROGPSBY-UHFFFAOYSA-N    		 Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(nc(nc4[nH]
    3)C)c5ccnc6c5cccc6; Cc6c(c3c(OC)cc2c1c(n
    c(nc1nc2c3)C)c5ccnc4ccccc45)c(C)no6; COc
    1cc2c([nH]c3nc(C)nc(c4ccnc5ccccc45)c23)c
    c1c6c(C)onc6C    		 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indole
    10390
    8FW    		 1 C22 H22 N6 O2 InChI=1S/C22H22N6O2/c1-13
    (23)24-11-5-10-18(20-26-1
    6-8-2-3-9-17(16)27-20)28-
    21(29)15-7-4-6-14-12-25-2
    2(30)19(14)15/h2-4,6-9,12
    ,18H,5,10-11H2,1H3,(H2,23
    ,24)(H,26,27)(H,28,29)/t1
    8-/m0/s1;
    YBTBNNSKYRVVMF-SFHVURJKSA-N    		 CC(=N)NCCC[C@H](NC(=O)c1cccc2C=NC(=O)c12
    )c3[nH]c4ccccc4n3; CC(=N)NCCCC(c1[nH]c2c
    cccc2n1)NC(=O)c3cccc4c3C(=O)N=C4; [H]/N=
    C(\C)/NCCC[C@@H](c1[nH]c2ccccc2n1)NC(=O)
    c3cccc4c3C(=O)N=C4; CC(=N)NCCC[CH](NC(=O
    )c1cccc2C=NC(=O)c12)c3[nH]c4ccccc4n3    		 ~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-4-(ethanimidoylamino)butyl]-3-oxidanylidene-isoindole-4-carboxamide
    10391
    8FX
    CHEMBL4097816    		 1 C20 H22 Cl N7 O InChI=1S/C20H22ClN7O/c1-1
    1-10-28(7-6-22-11)20(29)1
    9-23-15-5-4-13(21)8-14(15
    )18(25-19)24-17-9-16(26-2
    7-17)12-2-3-12/h4-5,8-9,1
    1-12,22H,2-3,6-7,10H2,1H3
    ,(H2,23,24,25,26,27)/t11-
    /m1/s1;
    RTGFZUPLFGBDKE-LLVKDONJSA-N    		 CC1CN(CCN1)C(=O)c2nc3ccc(cc3c(n2)Nc4cc([
    nH]n4)C5CC5)Cl; C[C@@H]1CN(CCN1)C(=O)c2n
    c3ccc(cc3c(n2)Nc4cc([nH]n4)C5CC5)Cl; C[C
    @@H]1CN(CCN1)C(=O)c2nc(Nc3cc([nH]n3)C4CC
    4)c5cc(Cl)ccc5n2; C[CH]1CN(CCN1)C(=O)c2n
    c(Nc3cc([nH]n3)C4CC4)c5cc(Cl)ccc5n2    		 [6-chloranyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
    10392
    8FY
    CHEMBL4797564    		 2 C21 H18 N8 InChI=1S/C21H18N8/c1-22-2
    1-28-19-18(20(29-21)27-12
    -17-24-8-3-9-25-17)15(11-
    26-19)13-5-6-16-14(10-13)
    4-2-7-23-16/h2-11H,12H2,1
    H3,(H3,22,26,27,28,29);
    PMWVYONICYRLNY-UHFFFAOYSA-N    		 c2(c1c(cnc1nc(NC)n2)c4ccc3ncccc3c4)NCc5n
    cccn5; CNc1nc2c(c(c[nH]2)c3ccc4c(c3)cccn
    4)c(n1)NCc5ncccn5; CNc1nc(NCc2ncccn2)c3c
    ([nH]cc3c4ccc5ncccc5c4)n1    		 N~2~-methyl-N~4~-[(pyrimidin-2-yl)methyl]-5-(quinolin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
    10393
    8FZ    		 1 C10 H10 N2 O2 InChI=1S/C10H10N2O2/c11-6
    -8-3-4-10(13-8)14-9-2-1-5
    -12-7-9/h1-5,7H,6,11H2;
    RJCYIPHSGLVRCJ-UHFFFAOYSA-N    		 c1cc(cnc1)Oc2ccc(o2)CN; NCc1oc(Oc2cccnc2
    )cc1    		 (5-pyridin-3-yloxyfuran-2-yl)methanamine
    10394
    8G0
    CHEMBL1871181
    ZINC000003845021    		 2 C8 H6 O4 InChI=1S/C8H6O4/c9-7(10)5
    -2-1-3-6(4-5)8(11)12/h1-4
    H,(H,9,10)(H,11,12);
    QQVIHTHCMHWDBS-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)O)C(=O)O; OC(=O)c1cccc(c
    1)C(O)=O    		 benzene-1,3-dicarboxylic acid
    10395
    8G1
    CHEMBL4087770    		 1 C26 H18 Cl F N4 O4 InChI=1S/C26H18ClFN4O4/c2
    7-17-10-13(4-5-18(17)28)1
    2-31-9-7-16-19(24(31)35)2
    2(33)25(36)32-21(16)23(34
    )30-26(32)8-6-14-2-1-3-15
    (11-29)20(14)26/h1-5,10,3
    3H,6-9,12H2,(H,30,34)/t26
    -/m1/s1;
    SQZXRPGADVRSDB-AREMUKBSSA-N    		 c1cc2c(c(c1)C#N)[C@]3(CC2)NC(=O)C4=C5CCN
    (C(=O)C5=C(C(=O)N34)O)Cc6ccc(c(c6)Cl)F;
    OC1=C2C(=O)N(CCC2=C3N(C1=O)[C]4(CCc5cccc
    (C#N)c45)NC3=O)Cc6ccc(F)c(Cl)c6; c1cc2c(
    c(c1)C#N)C3(CC2)NC(=O)C4=C5CCN(C(=O)C5=C
    (C(=O)N34)O)Cc6ccc(c(c6)Cl)F; OC1=C2C(=O
    )N(CCC2=C3N(C1=O)[C@@]4(CCc5cccc(C#N)c45
    )NC3=O)Cc6ccc(F)c(Cl)c6; C=51C(CCN(C1=O)
    Cc2ccc(c(c2)Cl)F)=C6C(=O)NC3(CCc4c3c(C#N
    )ccc4)N6C(C=5O)=O    		 (3R)-8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxo-1,2',3',5,7,8,9,10-octahydro-2H-spiro[imidazo[5,1-a][2,6]naphthyridine-3,1'-indene]-7'-carbonitrile
    10396
    8G2    		 3 C9 H12 N O2 InChI=1S/C9H11NO2/c1-12-9
    (11)8-4-2-7(6-10)3-5-8/h2
    -5H,6,10H2,1H3/p+1;
    AQBJGAUQEJFPKZ-UHFFFAOYSA-O    		 COC(=O)c1ccc(cc1)C[NH3+]; COC(=O)c1ccc(C
    [NH3+])cc1    		 (4-methoxycarbonylphenyl)methylazanium
    10397
    8G3
    CHEMBL5273736    		 1 C14 H13 N7 O InChI=1S/C14H13N7O/c1-9-7
    -12-16-10(8-13(22)21(12)1
    8-9)3-4-11-17-14-15-5-2-6
    -20(14)19-11/h2,5-8,22H,3
    -4H2,1H3;
    MHSIAXSVRRVYRX-UHFFFAOYSA-N    		 Cc1cc2nc(cc(n2n1)O)CCc3nc4ncccn4n3; Cc1c
    c2nc(CCc3nn4cccnc4n3)cc(O)n2n1    		 2-methyl-5-[2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-ol
    10398
    8G4    		 1 C28 H24 Cl F N4 O6 InChI=1S/C28H24ClFN4O6/c2
    9-18-11-14(1-2-19(18)30)1
    3-31-8-6-16-22(25(31)38)2
    4(37)27(40)34-23(16)26(39
    )33(28(34)7-5-15-12-17(15
    )28)10-9-32-20(35)3-4-21(
    32)36/h1-4,11,15,17,37H,5
    -10,12-13H2/t15-,17+,28+/
    m1/s1;
    PTJSQLXTSPVZSQ-AFRUXQHESA-N    		 OC1=C2C(=O)N(CCC2=C3N(C1=O)[C@]4(CC[C@@H
    ]5C[C@H]45)N(CCN6C(=O)C=CC6=O)C3=O)Cc7cc
    c(F)c(Cl)c7; OC1=C2C(=O)N(CCC2=C3N(C1=O)
    [C]4(CC[CH]5C[CH]45)N(CCN6C(=O)C=CC6=O)C
    3=O)Cc7ccc(F)c(Cl)c7; Fc1ccc(cc1Cl)CN2C(
    C=7C(CC2)=C3N(C6(N(C3=O)CCN4C(C=CC4=O)=O
    )C5CC5CC6)C(=O)C=7O)=O; c1cc(c(cc1CN2CCC
    3=C4C(=O)N(C5(N4C(=O)C(=C3C2=O)O)CCC6C5C
    6)CCN7C(=O)C=CC7=O)Cl)F; c1cc(c(cc1CN2CC
    C3=C4C(=O)N([C@]5(N4C(=O)C(=C3C2=O)O)CC[
    C@H]6[C@@H]5C6)CCN7C(=O)C=CC7=O)Cl)F
    10399
    8G5
    ZINC000000306593    		 1 C12 H16 N2 O2 S InChI=1S/C12H16N2O2S/c13-
    11-14-9(7-17-11)8-6-10(15
    )16-12(8)4-2-1-3-5-12/h7-
    8H,1-6H2,(H2,13,14)/t8-/m
    1/s1;
    TYUHVGOUDDESRF-MRVPVSSYSA-N    		 Nc1scc(n1)[C@H]2CC(=O)OC23CCCCC3; c1c(nc
    (s1)N)C2CC(=O)OC23CCCCC3; c1c(nc(s1)N)[C
    @H]2CC(=O)OC23CCCCC3; Nc1scc(n1)[CH]2CC(
    =O)OC23CCCCC3    		 (4R)-4-(2-amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one
    10400
    8G6
    CHEMBL4453824
    ZINC000000153790    		 1 C13 H10 Cl N3 InChI=1S/C13H10ClN3/c1-9-
    8-13-15-7-6-12(17(13)16-9
    )10-2-4-11(14)5-3-10/h2-8
    H,1H3;
    RHYMWBGMRPCLAC-UHFFFAOYSA-N    		 Cc1cc2nccc(n2n1)c3ccc(Cl)cc3; Cc1cc2nccc
    (n2n1)c3ccc(cc3)Cl    		 7-(4-chlorophenyl)-2-methyl-pyrazolo[1,5-a]pyrimidine
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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