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Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

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  • Click # to view 2D diagram of the ligand.
  • 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
    30401
    NYK
    ZINC000000391502    		 1 C10 H8 N2 O InChI=1S/C10H8N2O/c11-6-5
    -8-7-3-1-2-4-9(7)12-10(8)
    13/h1-4,8H,5H2,(H,12,13)/
    t8-/m0/s1;
    HGYKSFCCBATMSI-QMMMGPOBSA-N    		 c1ccc2c(c1)[C@@H](C(=O)N2)CC#N; C(C#N)C1
    C(Nc2ccccc12)=O; c1ccc2c(c1)C(C(=O)N2)CC
    #N; O=C1Nc2ccccc2[C@@H]1CC#N; O=C1Nc2ccc
    cc2[CH]1CC#N    		 [(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]acetonitrile
    30402
    NYL
    CHEMBL1234871
    DB02870
    ZINC000012363587    		 1 C9 H11 N InChI=1S/C9H11N/c1-2-8-10
    -9-6-4-3-5-7-9/h2-7,10H,1
    ,8H2;
    LQFLWKPCQITJIH-UHFFFAOYSA-N    		 C(=C)\CNc1ccccc1; C=CCNc1ccccc1 N-ALLYL-ANILINE
    30403
    NYM
    CHEMBL1160597
    DB03233
    ZINC000006069512    		 1 C10 H16 N3 O7 P InChI=1S/C10H16N3O7P/c1-5
    -3-13(10(15)12-9(5)14)8-2
    -6(11)7(20-8)4-19-21(16,1
    7)18/h3,6-8H,2,4,11H2,1H3
    ,(H,12,14,15)(H2,16,17,18
    )/t6-,7+,8+/m0/s1;
    BQZMHQZNZNBJNF-XLPZGREQSA-N    		 CC1=CN([C@H]2C[C@H](N)[C@@H](CO[P](O)(O)
    =O)O2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2CC
    (C(O2)COP(=O)(O)O)N; O=C1NC(=O)N(C=C1C)C
    2OC(C(N)C2)COP(=O)(O)O; CC1=CN(C(=O)NC1=
    O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)N;
    CC1=CN([CH]2C[CH](N)[CH](CO[P](O)(O)=O)O
    2)C(=O)NC1=O    		 3'-DEOXY-3'-AMINOTHYMIDINE MONOPHOSPHATE;
    PHOSPHORIC ACID MONO-[3-AMINO-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER
    30404
    NYN    		 3 C8 H16 N2 Ru S3 InChI=1S/C6H12S3.C2H4N2.R
    u/c1-2-8-5-6-9-4-3-7-1;3-
    1-2-4;/h1-6H2;1-2H2;/q;-2
    ;-3;
    ZNOIBYRQMPADCX-UHFFFAOYSA-N    		 C1C[N-][Ru]23([N-]1)[S-]4CC[S-]2CC[S-]3C
    C4    		 chlorido(1,2-diaminoethane-k2N,N')(1,4,7-trithiacyclononane-k3S,S',S'')ruthenium(II) trifluoromethanesulfonate
    30405
    NYO    		 2 C26 H30 N6 O5 InChI=1S/C26H30N6O5/c1-4-
    30(5-2)17-6-7-18-16(3)19(
    23(34)37-21(18)12-17)8-10
    -32-24(35)26(29-25(32)36)
    9-11-31(14-26)22(33)20-13
    -27-15-28-20/h6-7,12-13,1
    5H,4-5,8-11,14H2,1-3H3,(H
    ,27,28)(H,29,36)/t26-/m1/
    s1;
    PPPMGHIAXOKKFC-AREMUKBSSA-N    		 CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCN3C(=O)
    [C@]4(CCN(C4)C(=O)c5c[nH]cn5)NC3=O; CCN(
    CC)c1ccc2C(=C(CCN3C(=O)N[C@@]4(CCN(C4)C(
    =O)c5c[nH]cn5)C3=O)C(=O)Oc2c1)C; CCN(CC)
    c1ccc2C(=C(CCN3C(=O)N[C]4(CCN(C4)C(=O)c5
    c[nH]cn5)C3=O)C(=O)Oc2c1)C; CCN(CC)c1ccc
    2c(c1)OC(=O)C(=C2C)CCN3C(=O)C4(CCN(C4)C(
    =O)c5c[nH]cn5)NC3=O    		 (5~{R})-3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-7-(1~{H}-imidazol-4-ylcarbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
    30406
    NYP
    ZINC000037866337    		 2 C11 H18 N InChI=1S/C11H18N/c1-3-9-1
    2(2)10-11-7-5-4-6-8-11/h3
    -5,9,11H,1,6-8,10H2,2H3/q
    +1/b12-9+/t11-/m1/s1;
    JBWDRSYKLIXPFB-LWMMSDEHSA-N    		 C[N+](=CC=C)CC1CCC=CC1; C[N+](C[CH]1CCC=
    CC1)=CC=C; C\[N+](C[C@H]1CCC=CC1)=C/C=C;
    C(=[N+](/CC1CC=CCC1)C)\C=C; C/[N+](=C\C
    =C)/CC1CCC=CC1    		 N-[(E)-METHYL](PHENYL)-N-[(E)-2-PROPENYLIDENE]METHANAMINIUM
    30407
    NYQ
    ZINC000002565584    		 4 C8 H6 Br N O InChI=1S/C8H6BrNO/c9-6-1-
    2-7-5(3-6)4-8(11)10-7/h1-
    3H,4H2,(H,10,11);
    VIMNAEVMZXIKFL-UHFFFAOYSA-N    		 Brc1ccc2NC(=O)Cc2c1; c1cc2c(cc1Br)CC(=O)
    N2    		 5-bromanyl-1,3-dihydroindol-2-one
    30408
    NYR    		 1 C12 H12 Cl N3 O InChI=1S/C12H12ClN3O/c1-8
    -9(7-14-16-8)5-12(17)15-1
    1-4-2-3-10(13)6-11/h2-4,6
    -7H,5H2,1H3,(H,14,16)(H,1
    5,17);
    BYGPKLOEYHRCEP-UHFFFAOYSA-N    		 Cc1c(c[nH]n1)CC(=O)Nc2cccc(c2)Cl; O=C(Cc
    1c[NH]nc1C)Nc1cccc(Cl)c1; Cc1n[nH]cc1CC(
    =O)Nc2cccc(Cl)c2    		 N-(3-chlorophenyl)-2-(3-methyl-1H-pyrazol-4-yl)acetamide
    30409
    NYS    		 0 C11 H16 N2 O5 S InChI=1S/C11H16N2O5S/c12-
    3-8(15)5-1-7(14)10(16)9(2
    -5)19-4-6(13)11(17)18/h1-
    2,6,8,14-16H,3-4,12-13H2,
    (H,17,18)/t6-,8-/m0/s1;
    ZELSWMBFRRNKHX-XPUUQOCRSA-N    		 NC[C@H](O)c1cc(O)c(O)c(SC[C@H](N)C(O)=O)
    c1; c1c(cc(c(c1O)O)SCC(C(=O)O)N)C(CN)O;
    NC[CH](O)c1cc(O)c(O)c(SC[CH](N)C(O)=O)c1
    ; O=C(O)C(N)CSc1cc(cc(O)c1O)C(O)CN; c1c(
    cc(c(c1O)O)SC[C@@H](C(=O)O)N)[C@H](CN)O    		 S-{5-[(1R)-2-amino-1-hydroxyethyl]-2,3-dihydroxyphenyl}-L-cysteine
    30410
    NYT    		 0 C24 H42 O21 InChI=1S/C24H42O21/c25-1-
    8-12(30)16(34)17(35)21(41
    -8)45-24(20(38)15(33)11(4
    -28)44-24)7-40-23(19(37)1
    4(32)10(3-27)43-23)6-39-2
    2(5-29)18(36)13(31)9(2-26
    )42-22/h8-21,25-38H,1-7H2
    /t8-,9-,10-,11-,12-,13-,1
    4-,15-,16+,17-,18+,19+,20
    +,21-,22-,23-,24+/m1/s1;
    FLDFNEBHEXLZRX-DLQNOBSRSA-N    		 C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(
    C(C(C(O3)CO)O)O)COC4(C(C(C(O4)CO)O)O)CO)
    O)O)O)O; OC[C@H]1O[C@H](O[C@]2(CO[C@]3(C
    O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)O[
    C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@
    H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O;
    C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[
    C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]
    3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@]4([
    C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O;
    OC[CH]1O[CH](O[C]2(CO[C]3(CO[C]4(CO)O[CH
    ](CO)[CH](O)[CH]4O)O[CH](CO)[CH](O)[CH]3
    O)O[CH](CO)[CH](O)[CH]2O)[CH](O)[CH](O)[
    CH]1O    		 beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside;
    Nystose
    30411
    NYU
    CHEMBL1628190
    ZINC000031391321    		 4 C28 H37 N O3 InChI=1S/C28H37NO3/c1-28-
    17-24(18-4-8-21(9-5-18)32
    -15-14-29(2)3)27-22-11-7-
    20(30)16-19(22)6-10-23(27
    )25(28)12-13-26(28)31/h4-
    5,7-9,11,16,23-27,30-31H,
    6,10,12-15,17H2,1-3H3/t23
    -,24+,25-,26-,27+,28-/m0/
    s1;
    VBPPJMXMMHJPDP-JZFZMOLRSA-N    		 CN(C)CCOc1ccc(cc1)[CH]2C[C]3(C)[CH](O)CC
    [CH]3[CH]4CCc5cc(O)ccc5[CH]24; CN(C)CCOc
    1ccc(cc1)C1CC2(C)C(CCC2O)C2CCc3cc(O)ccc3
    C12; CN(C)CCOc1ccc(cc1)[C@H]2C[C@]3(C)[C
    @@H](O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@@H
    ]24; CC12CC(C3c4ccc(cc4CCC3C1CCC2O)O)c5c
    cc(cc5)OCCN(C)C; C[C@]12C[C@@H]([C@@H]3c
    4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)c5cc
    c(cc5)OCCN(C)C    		 11alpha-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1(10),2,4-triene-3,17beta-diol
    30412
    NYV
    ZINC000083255308    		 3 C6 H11 N3 O2 S InChI=1S/C6H11N3O2S/c1-5(
    2)9-3-6(8-4-9)12(7,10)11/
    h3-5H,1-2H3,(H2,7,10,11);
    DEJLCHRMKBBNPV-UHFFFAOYSA-N    		 CC(C)n1cnc(c1)[S](N)(=O)=O; CC(C)n1cc(nc
    1)S(=O)(=O)N; n1(cnc(S(N)(=O)=O)c1)C(C)C    		 1-(propan-2-yl)-1H-imidazole-4-sulfonamide
    30413
    NYW
    CHEMBL4462911    		 1 C11 H18 N6 O9 P2 InChI=1S/C11H18N6O9P2/c12
    -8-5-9(16-11(13)15-8)17(2
    -14-5)10-7(19)6(18)4(26-1
    0)1-25-28(23,24)3-27(20,2
    1)22/h2,4,6-7,10,18-19H,1
    ,3H2,(H,23,24)(H2,20,21,2
    2)(H4,12,13,15,16)/t4-,6-
    ,7-,10-/m1/s1;
    YUBQMXICWXUXRX-KQYNXXCUSA-N    		 c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H]
    (O3)COP(=O)(CP(=O)(O)O)O)O)O)N)N; Nc1nc(
    N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)C[P](O
    )(O)=O)[C@@H](O)[C@H]3O)c2n1; c1nc2c(nc(
    nc2n1C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O
    )N)N; Nc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(
    =O)C[P](O)(O)=O)[CH](O)[CH]3O)c2n1    		 [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
    30414
    NYX
    CHEMBL5187877    		 1 C10 H10 Cl N3 O InChI=1S/C10H10ClN3O/c11-
    4-10(15)12-5-7-1-2-9-8(3-
    7)6-13-14-9/h1-3,6H,4-5H2
    ,(H,12,15)(H,13,14);
    ISIFBXASHNTXOY-UHFFFAOYSA-N    		 ClCC(=O)NCc1ccc2[nH]ncc2c1; c1cc2c(cc1CN
    C(=O)CCl)cn[nH]2    		 2-chloranyl-~{N}-(1~{H}-indazol-5-ylmethyl)ethanamide
    30415
    NYZ
    CHEMBL4445938    		 1 C11 H17 N5 O10 P2 InChI=1S/C11H17N5O10P2/c1
    2-8-5-9(15-11(19)14-8)16(
    2-13-5)10-7(18)6(17)4(26-
    10)1-25-28(23,24)3-27(20,
    21)22/h2,4,6-7,10,17-18H,
    1,3H2,(H,23,24)(H2,20,21,
    22)(H3,12,14,15,19)/t4-,6
    -,7-,10-/m1/s1;
    ZFKXMQLZXNYUBT-KQYNXXCUSA-N    		 c1nc2c(n1C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O
    )O)O)NC(=O)N=C2N; c1nc2c(n1[C@H]3[C@@H](
    [C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O
    )NC(=O)N=C2N; NC1=NC(=O)Nc2n(cnc12)[C@@H
    ]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H]
    (O)[C@H]3O; NC1=NC(=O)Nc2n(cnc12)[CH]3O[
    CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]
    3O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
    30416
    NZ0
    CHEMBL5279683
    ZINC000584629571    		 2 C13 H12 N6 O3 S InChI=1S/C13H12N6O3S/c14-
    23(21,22)13-11(12-16-18-1
    9-17-12)10(5-6-15-13)9-3-
    1-8(7-20)2-4-9/h1-6,20H,7
    H2,(H2,14,21,22)(H,16,17,
    18,19);
    ZLLPEJMJTQBWDI-UHFFFAOYSA-N    		 N[S](=O)(=O)c1nccc(c2ccc(CO)cc2)c1c3n[nH
    ]nn3; c1cc(ccc1CO)c2ccnc(c2c3n[nH]nn3)S(
    =O)(=O)N; OCc1ccc(cc1)c1ccnc(c1c1n[NH]nn
    1)S(N)(=O)=O    		 (3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide
    30417
    NZ1
    CHEMBL4787720
    ZINC000000323233    		 11 C8 H8 N2 O S InChI=1S/C8H8N2OS/c1-11-5
    -2-3-7-6(4-5)10-8(9)12-7/
    h2-4H,1H3,(H2,9,10);
    OMIHQJBWAPWLBO-UHFFFAOYSA-N    		 Nc2sc1ccc(cc1n2)OC; COc1ccc2c(c1)nc(s2)N
    ; COc1ccc2sc(N)nc2c1    		 5-methoxy-1,3-benzothiazol-2-amine
    30418
    NZ2
    ZINC000005676613    		 5 C10 H13 N O4 S InChI=1S/C10H13NO4S/c1-8(
    10(12)13)11(16(2,14)15)9-
    6-4-3-5-7-9/h3-8H,1-2H3,(
    H,12,13)/t8-/m0/s1;
    RIWCJTAAIOCFTR-QMMMGPOBSA-N    		 C[CH](N(c1ccccc1)[S](C)(=O)=O)C(O)=O; O=
    S(=O)(N(c1ccccc1)C(C(=O)O)C)C; C[C@@H](C
    (=O)O)N(c1ccccc1)S(=O)(=O)C; C[C@H](N(c1
    ccccc1)[S](C)(=O)=O)C(O)=O; CC(C(=O)O)N(
    c1ccccc1)S(=O)(=O)C    		 N-(methylsulfonyl)-N-phenyl-L-alanine
    30419
    NZ3
    ZINC000005677197    		 2 C10 H13 N O4 S InChI=1S/C10H13NO4S/c1-8(
    10(12)13)11(16(2,14)15)9-
    6-4-3-5-7-9/h3-8H,1-2H3,(
    H,12,13)/t8-/m1/s1;
    RIWCJTAAIOCFTR-MRVPVSSYSA-N    		 C[CH](N(c1ccccc1)[S](C)(=O)=O)C(O)=O; C[
    C@H](C(=O)O)N(c1ccccc1)S(=O)(=O)C; O=S(=
    O)(N(c1ccccc1)C(C(=O)O)C)C; CC(C(=O)O)N(
    c1ccccc1)S(=O)(=O)C; C[C@@H](N(c1ccccc1)
    [S](C)(=O)=O)C(O)=O    		 N-(methylsulfonyl)-N-phenyl-D-alanine
    30420
    NZ4
    CHEMBL1584650
    ZINC000000032414    		 4 C13 H16 N2 O3 InChI=1S/C13H16N2O3/c1-10
    (16)11-3-2-4-12(9-11)14-1
    3(17)15-5-7-18-8-6-15/h2-
    4,9H,5-8H2,1H3,(H,14,17);
    GFGGXIIHWJXKMZ-UHFFFAOYSA-N    		 CC(=O)c1cccc(c1)NC(=O)N2CCOCC2; N(c1cccc
    (c1)C(C)=O)C(N2CCOCC2)=O; CC(=O)c1cccc(N
    C(=O)N2CCOCC2)c1    		 N-(3-acetylphenyl)morpholine-4-carboxamide
    30421
    NZ5
    ZINC000002034660    		 3 C4 H10 O2 InChI=1S/C4H10O2/c1-2-4(6
    )3-5/h4-6H,2-3H2,1H3/t4-/
    m1/s1;
    BMRWNKZVCUKKSR-SCSAIBSYSA-N    		 CC[C@H](CO)O; CC[CH](O)CO; CC[C@@H](O)CO
    ; CCC(CO)O    		 (2~{R})-butane-1,2-diol
    30422
    NZ6    		 1 C27 H28 Cl N5 O InChI=1S/C27H28ClN5O/c1-4
    -22(34)32-14-27(15-32)11-
    19(12-27)33-17(3)23(26(31
    -33)18-8-6-5-7-9-18)24-20
    -13-29-30-21(20)10-16(2)2
    5(24)28/h5-10,13,19H,4,11
    -12,14-15H2,1-3H3,(H,29,3
    0);
    YRRYLCZNICDPLK-UHFFFAOYSA-N    		 CCC(=O)N1CC2(C1)CC(C2)n3c(c(c(n3)c4ccccc
    4)c5c6cn[nH]c6cc(c5Cl)C)C; CCC(=O)N1CC2(
    CC(C2)n3nc(c4ccccc4)c(c3C)c5c(Cl)c(C)cc6
    [nH]ncc56)C1    		 1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-phenyl-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one;
    [6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-phenyl-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (precursor)
    30423
    NZ7
    ZINC000195188814    		 1 C10 H18 N2 O3 InChI=1S/C10H18N2O3/c1-11
    (2)9(13)12-4-6-15-8-10(12
    )3-5-14-7-10/h3-8H2,1-2H3
    /t10-/m1/s1;
    RZCFMNWZMOAPRJ-SNVBAGLBSA-N    		 N(C)(C)C(N2CCOCC21COCC1)=O; CN(C)C(=O)N1
    CCOC[C]12CCOC2; CN(C)C(=O)N1CCOCC12CCOC2
    ; CN(C)C(=O)N1CCOC[C@]12CCOC2    		 (5R)-N,N-dimethyl-2,9-dioxa-6-azaspiro[4.5]decane-6-carboxamide
    30424
    NZ8
    CHEMBL4792974    		 1 C25 H15 Cl F3 N5 O3 InChI=1S/C25H15ClF3N5O3/c
    26-19-5-3-14(12-18(19)25(
    27,28)29)32-24(36)33-15-4
    -6-20-21(13-15)37-22-17(2
    -1-9-31-22)23(35)34(20)16
    -7-10-30-11-8-16/h1-13H,(
    H2,32,33,36);
    NQHGDUGVQSAKOR-UHFFFAOYSA-N    		 FC(F)(F)c1cc(NC(=O)Nc2ccc3N(C(=O)c4cccnc
    4Oc3c2)c5ccncc5)ccc1Cl; c1cc2c(nc1)Oc3cc
    (ccc3N(C2=O)c4ccncc4)NC(=O)Nc5ccc(c(c5)C
    (F)(F)F)Cl    		 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-(5-oxidanylidene-6-pyridin-4-yl-pyrido[2,3-b][1,5]benzoxazepin-9-yl)urea
    30425
    NZ9
    ZINC000009494329    		 8 C8 H9 N O4 S2 InChI=1S/C8H9NO4S2/c10-8(
    11)7-6(3-4-14-7)15(12,13)
    9-5-1-2-5/h3-5,9H,1-2H2,(
    H,10,11);
    LMYZTCQLGNOUQX-UHFFFAOYSA-N    		 O=S(=O)(c1c(scc1)C(=O)O)NC2CC2; c1csc(c1
    S(=O)(=O)NC2CC2)C(=O)O; OC(=O)c1sccc1[S]
    (=O)(=O)NC2CC2    		 3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid
    30426
    NZA
    CHEMBL370152
    ZINC000001492396    		 8 C22 H15 Cl2 N O2 S InChI=1S/C22H15Cl2NO2S/c2
    3-15-8-6-14(7-9-15)13-25-
    19-11-10-16(24)12-18(19)2
    1(20(25)22(26)27)28-17-4-
    2-1-3-5-17/h1-12H,13H2,(H
    ,26,27);
    VUPOTURDKDMIGQ-UHFFFAOYSA-N    		 OC(=O)c1n(Cc2ccc(Cl)cc2)c3ccc(Cl)cc3c1Sc
    4ccccc4; Clc1ccc(cc1)Cn4c2ccc(Cl)cc2c(Sc
    3ccccc3)c4C(=O)O; c1ccc(cc1)Sc2c3cc(ccc3
    n(c2C(=O)O)Cc4ccc(cc4)Cl)Cl    		 5-CHLORO-1-(4-CHLOROBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID;
    NTZDPA
    30427
    NZB    		 1 C23 H23 F N4 O InChI=1S/C23H23FN4O/c1-28
    (2)15-22-20-12-17(5-8-21(
    20)26-27-22)19-7-6-18(24)
    13-23(19)29-11-9-16-4-3-1
    0-25-14-16/h3-8,10,12-14H
    ,9,11,15H2,1-2H3,(H,26,27
    );
    RNWBRNZKOWMEPZ-UHFFFAOYSA-N    		 CN(C)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4
    cccnc4; CN(C)Cc1c2cc(ccc2n[nH]1)c3ccc(cc
    3OCCc4cccnc4)F    		 [(5-{4-fluoro-2-[2-(pyridin-3-yl)ethoxy]phenyl}-1H-indazol-3-yl)methyl]dimethylamine;
    1-[5-[4-fluoranyl-2-(2-pyridin-3-ylethoxy)phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
    30428
    NZC
    ZINC000002389623    		 0 C5 H11 N O3 InChI=1S/C5H11NO3/c1-3(7)
    4(6-2)5(8)9/h3-4,6-7H,1-2
    H3,(H,8,9)/t3-,4+/m1/s1;
    CCAIIPMIAFGKSI-DMTCNVIQSA-N    		 CC(C(C(=O)O)NC)O; CN[C@@H]([C@@H](C)O)C(
    O)=O; CN[CH]([CH](C)O)C(O)=O; C[C@H]([C@
    @H](C(=O)O)NC)O; O=C(O)C(NC)C(O)C    		 N-methylidene-L-threonine
    30429
    NZD
    CHEMBL1622367
    ZINC000000236021    		 4 C12 H17 N3 O InChI=1S/C12H17N3O/c1-14-
    7-9-15(10-8-14)12(16)13-1
    1-5-3-2-4-6-11/h2-6H,7-10
    H2,1H3,(H,13,16);
    SXNAOFHNRSEHNL-UHFFFAOYSA-N    		 CN1CCN(CC1)C(=O)Nc2ccccc2; N1(CCN(CC1)C(
    Nc2ccccc2)=O)C    		 4-methyl-N-phenylpiperazine-1-carboxamide
    30430
    NZE    		 3 C21 H22 F N5 O InChI=1S/C21H22FN5O/c1-26
    (2)13-20-18-11-15(3-6-19(
    18)24-25-20)17-5-4-16(22)
    12-21(17)28-10-9-27-8-7-2
    3-14-27/h3-8,11-12,14H,9-
    10,13H2,1-2H3,(H,24,25);
    YRWJVRAKMIULHA-UHFFFAOYSA-N    		 CN(C)Cc1c2cc(ccc2[nH]n1)c3ccc(cc3OCCn4cc
    nc4)F; CN(C)Cc1n[nH]c2ccc(cc12)c3ccc(F)c
    c3OCCn4ccnc4    		 [(5-{4-fluoro-2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-1H-indazol-3-yl)methyl]dimethylamine;
    1-[5-[4-fluoranyl-2-(2-imidazol-1-ylethoxy)phenyl]-1~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
    30431
    NZF
    CHEMBL2023556
    ZINC000072318204    		 1 C27 H30 F3 N5 O5 InChI=1S/C27H30F3N5O5/c1-
    37-21-13-19(14-22(38-2)24
    (21)39-3)33-26-31-10-9-23
    (34-26)35-11-5-7-18(16-35
    )25(36)32-15-17-6-4-8-20(
    12-17)40-27(28,29)30/h4,6
    ,8-10,12-14,18H,5,7,11,15
    -16H2,1-3H3,(H,32,36)(H,3
    1,33,34)/t18-/m0/s1;
    LDRVTAIULYJYRP-SFHVURJKSA-N    		 COc1cc(Nc2nccc(n2)N3CCC[CH](C3)C(=O)NCc4
    cccc(OC(F)(F)F)c4)cc(OC)c1OC; COc1cc(Nc2
    nccc(n2)N3CCC[C@@H](C3)C(=O)NCc4cccc(OC(
    F)(F)F)c4)cc(OC)c1OC; COc1cc(cc(c1OC)OC)
    Nc2nccc(n2)N3CCCC(C3)C(=O)NCc4cccc(c4)OC
    (F)(F)F; COc1cc(cc(c1OC)OC)Nc2nccc(n2)N3
    CCC[C@@H](C3)C(=O)NCc4cccc(c4)OC(F)(F)F;
    FC(F)(F)Oc1cccc(c1)CNC(=O)C4CCCN(c2nc(n
    cc2)Nc3cc(OC)c(OC)c(OC)c3)C4    		 (3S)-N-[3-(trifluoromethoxy)benzyl]-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide
    30432
    NZG
    ZINC000037500399    		 2 C9 H8 F N O3 InChI=1S/C9H8FNO3/c1-5(12
    )11-8-4-6(9(13)14)2-3-7(8
    )10/h2-4H,1H3,(H,11,12)(H
    ,13,14);
    VOLGFCKUDWAJQS-UHFFFAOYSA-N    		 CC(=O)Nc1cc(ccc1F)C(=O)O; N(C(C)=O)c1cc(
    C(O)=O)ccc1F; CC(=O)Nc1cc(ccc1F)C(O)=O    		 3-(acetylamino)-4-fluorobenzoic acid
    30433
    NZH
    DB02528
    ZINC000058638991    		 0 C7 H9 N7 O InChI=1S/C7H9N7O/c8-5(3-1
    5)1-6-2-14(4-9-6)7-10-12-
    13-11-7/h2-5H,1,8H2,(H,10
    ,11,12,13)/t5-/m0/s1;
    OOFNCFXOGMDAEN-YFKPBYRVSA-N    		 N[CH](Cc1cn(cn1)c2[nH]nnn2)C=O; O=CC(N)C
    c2ncn(c1nnnn1)c2; N[C@@H](Cc1cn(cn1)c2[n
    H]nnn2)C=O; c1c(ncn1c2[nH]nnn2)C[C@@H](C
    =O)N; c1c(ncn1c2[nH]nnn2)CC(C=O)N    		 (2S)-2-AMINO-3-[1-(1H-TETRAAZOL-5-YL)-1H-IMIDAZOL-4-YL]PROPANAL;
    TETRAZOLYL HISTIDINE
    30434
    NZI    		 1 C12 H17 N2 O13 P3 InChI=1S/C12H17N2O13P3/c1
    5-9-5-11(14-8-4-2-1-3-7(8
    )13-12(14)16)25-10(9)6-24
    -29(20,21)27-30(22,23)26-
    28(17,18)19/h1-4,9-11,15H
    ,5-6H2,(H,13,16)(H,20,21)
    (H,22,23)(H2,17,18,19)/t9
    -,10+,11+/m0/s1;
    OMCWLYQAPHJDBD-HBNTYKKESA-N    		 c1ccc2c(c1)NC(=O)N2[C@H]3C[C@@H]([C@H](O
    3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O; O[C@H
    ]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)N2C(=O)Nc3ccccc23; c1ccc2c
    (c1)NC(=O)N2C3CC(C(O3)COP(=O)(O)OP(=O)(O
    )OP(=O)(O)O)O; O[CH]1C[CH](O[CH]1CO[P](O
    )(=O)O[P](O)(=O)O[P](O)(O)=O)N2C(=O)Nc3c
    cccc23    		 [(2~{R},3~{S},5~{R})-3-oxidanyl-5-(2-oxidanylidene-3~{H}-benzimidazol-1-yl)oxolan-2-yl]methyl [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate
    30435
    NZJ
    ZINC000000255976    		 6 C14 H18 N2 O2 InChI=1S/C14H18N2O2/c1-10
    -3-2-4-12(9-10)14(18)16-7
    -5-11(6-8-16)13(15)17/h2-
    4,9,11H,5-8H2,1H3,(H2,15,
    17);
    VSYPROQBASLXDK-UHFFFAOYSA-N    		 N1(CCC(CC1)C(N)=O)C(c2cccc(c2)C)=O; Cc1c
    ccc(c1)C(=O)N2CCC(CC2)C(N)=O; Cc1cccc(c1
    )C(=O)N2CCC(CC2)C(=O)N    		 1-(3-methylbenzene-1-carbonyl)piperidine-4-carboxamide
    30436
    NZK    		 1 C17 H20 N4 O2 InChI=1S/C17H20N4O2/c1-13
    (22)21-8-6-20(7-9-21)12-1
    7(23)19-16-11-18-10-14-4-
    2-3-5-15(14)16/h2-5,10-11
    H,6-9,12H2,1H3,(H,19,23);
    SIFMSWJDYLFFPS-UHFFFAOYSA-N    		 O=C(CN1CCN(CC1)C(C)=O)Nc1cncc2ccccc21; C
    C(=O)N1CCN(CC1)CC(=O)Nc2cncc3c2cccc3; CC
    (=O)N1CCN(CC1)CC(=O)Nc2cncc3ccccc23    		 2-(4-acetylpiperazin-1-yl)-N-(isoquinolin-4-yl)acetamide
    30437
    NZL
    ZINC000095920905    		 8 C24 H28 N2 O5 InChI=1S/C24H28N2O5/c25-1
    1-5-1-2-8-21(27)26-19-13-
    15-6-3-4-7-17(15)18(19)12
    -16-9-10-20-23(31-14-30-2
    0)22(16)24(28)29/h3-4,6-7
    ,9-10,18-19H,1-2,5,8,11-1
    4,25H2,(H,26,27)(H,28,29)
    /t18-,19-/m0/s1;
    SSXWUTMSZZTPIE-OALUTQOASA-N    		 c1ccc2c(c1)CC(C2Cc3ccc4c(c3C(=O)O)OCO4)N
    C(=O)CCCCCN; c1ccc2c(c1)C[C@@H]([C@H]2Cc
    3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCCCN; NCCCC
    CC(=O)N[C@H]1Cc2ccccc2[C@@H]1Cc3ccc4OCOc
    4c3C(O)=O; O=C(NC2Cc1ccccc1C2Cc3ccc4OCOc
    4c3C(=O)O)CCCCCN; NCCCCCC(=O)N[CH]1Cc2cc
    ccc2[CH]1Cc3ccc4OCOc4c3C(O)=O    		 5-[[(1S,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
    30438
    NZM    		 2 C16 H17 N5 O7 S2 InChI=1S/C16H17N5O7S2/c1-
    2-7-5-29-14(20-11(7)15(26
    )27)8(3-22)18-13(25)12(21
    -28-4-10(23)24)9-6-30-16(
    17)19-9/h2-3,6,8,14,20H,1
    ,4-5H2,(H2,17,19)(H,18,25
    )(H,23,24)(H,26,27)/b21-1
    2-/t8-,14-/m1/s1;
    LIFBJXSMIMSLKH-VSOMHRBSSA-N    		 C=CC1=C(NC(SC1)C(C=O)NC(=O)C(=NOCC(=O)O)
    c2csc(n2)N)C(=O)O; C=CC1=C(N[C@H](SC1)[C
    @@H](C=O)NC(=O)/C(=N\OCC(=O)O)/c2csc(n2)
    N)C(=O)O; Nc1scc(n1)C(=NOCC(O)=O)C(=O)N[
    CH](C=O)[CH]2NC(=C(CS2)C=C)C(O)=O; Nc1sc
    c(n1)/C(=N/OCC(O)=O)C(=O)N[C@H](C=O)[C@@
    H]2NC(=C(CS2)C=C)C(O)=O; OC(=O)CO\N=C(/C
    (=O)NC(C=O)C1SCC(=C(N1)C(O)=O)[C@H]=C)c2
    csc(N)n2    		 cefixime, bound form
    30439
    NZN
    ZINC000584905639    		 1 C16 H26 N4 O3 InChI=1S/C16H26N4O3/c1-2-
    17-14(21)9-10-15(22)18-13
    -11-16(23)19-20(13)12-7-5
    -3-4-6-8-12/h11-12H,2-10H
    2,1H3,(H,17,21)(H,18,22)(
    H,19,23);
    LPNCMHPJRSJOIM-UHFFFAOYSA-N    		 CCNC(=O)CCC(=O)NC1=CC(=O)NN1C2CCCCCC2; O
    =C(NCC)CCC(NC=1N(NC(C=1)=O)C2CCCCCC2)=O    		 N-Ethyl 4-((1-cycloheptyl-1,2-dihydropyrazol-3-one-5-yl)-amino)-4-oxo-butanamide
    30440
    NZO
    CHEMBL9514
    DB08313
    ZINC000000056509    		 3 C14 H11 N3 O3 S InChI=1S/C14H11N3O3S/c1-2
    0-14(19)17-13-15-9-5-4-8(
    7-10(9)16-13)12(18)11-3-2
    -6-21-11/h2-7H,1H3,(H2,15
    ,16,17,19);
    KYRVNWMVYQXFEU-UHFFFAOYSA-N    		 O=C(c2cc1c(nc(NC(=O)OC)n1)cc2)c3sccc3; C
    OC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3cccs3; C
    OC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3sccc3    		 nocodazole;
    methyl [6-(thiophen-2-ylcarbonyl)-1H-benzimidazol-2-yl]carbamate
    30441
    NZQ
    DB02319
    ZINC000098209251    		 4 C21 H32 N7 O19 P3 InChI=1S/C21H32N7O19P3/c2
    2-16-11-18(25-5-24-16)28(
    6-26-11)21-15(46-48(35,36
    )37)13(31)10(45-21)4-43-5
    0(40,41)47-49(38,39)42-3-
    9-12(30)14(32)20(44-9)27-
    2-7(17(23)33)1-8(29)19(27
    )34/h2,5-6,8-10,12-15,19-
    21,29-32,34H,1,3-4H2,(H2,
    23,33)(H,38,39)(H,40,41)(
    H2,22,24,25)(H2,35,36,37)
    /t8-,9+,10+,12+,13+,14+,1
    5+,19-,20+,21+/m0/s1;
    LRAVAOPKUBJONV-IVCJQJMGSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC4C(C(C(O4)N5C=C(CC(C5O)O)C(=O
    )N)O)O)O)OP(=O)(O)O)N; c1nc(c2c(n1)n(cn2
    )[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)
    (O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@
    @H](O4)N5C=C(C[C@@H]([C@@H]5O)O)C(=O)N)O
    )O)O)OP(=O)(O)O)N; NC(=O)C1=CN([CH](O)[C
    H](O)C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=
    O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)
    n4cnc5c(N)ncnc45)[CH](O)[CH]2O; NC(=O)C1
    =CN([C@@H](O)[C@@H](O)C1)[C@@H]2O[C@H](C
    O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H](
    [C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)nc
    nc45)[C@@H](O)[C@H]2O    		 5,6-DIHYDROXY-NADP
    30442
    NZR
    CHEMBL5284444
    ZINC000584611629    		 3 C14 H13 N5 O2 S InChI=1S/C14H13N5O2S/c1-9
    -5-7-10(8-6-9)11-3-2-4-12
    (22(15,20)21)13(11)14-16-
    18-19-17-14/h2-8H,1H3,(H2
    ,15,20,21)(H,16,17,18,19);
    JNVRWMYBFOXGPS-UHFFFAOYSA-N    		 Cc1ccc(cc1)c1cccc(c1c1n[NH]nn1)S(N)(=O)=
    O; Cc1ccc(cc1)c2cccc(c2c3n[nH]nn3)[S](N)
    (=O)=O; Cc1ccc(cc1)c2cccc(c2c3n[nH]nn3)S
    (=O)(=O)N    		 (2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide
    30443
    NZS
    CHEMBL1234877
    ZINC000058649801    		 1 C17 H20 N6 O3 S InChI=1S/C17H20N6O3S/c1-2
    2-16-14(11-18-22)15(19-12
    -4-3-5-13(10-12)26-2)20-1
    7(21-16)23-6-8-27(24,25)9
    -7-23/h3-5,10-11H,6-9H2,1
    -2H3,(H,19,20,21);
    IDYJWHSIWMIDKD-UHFFFAOYSA-N    		 O=S4(=O)CCN(c2nc(Nc1cccc(OC)c1)c3cnn(c3n
    2)C)CC4; Cn1c2c(cn1)c(nc(n2)N3CCS(=O)(=O
    )CC3)Nc4cccc(c4)OC; COc1cccc(Nc2nc(nc3n(
    C)ncc23)N4CC[S](=O)(=O)CC4)c1    		 6-(1,1-dioxidothiomorpholin-4-yl)-N-(3-methoxyphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    30444
    NZT
    CHEMBL5190040
    ZINC000095920803    		 4 C24 H22 N6 O3 S InChI=1S/C24H22N6O3S/c31-
    24(30-15-13-29(14-16-30)2
    2-17-25-11-12-26-22)19-6-
    8-20(9-7-19)28-34(32,33)2
    1-5-1-3-18-4-2-10-27-23(1
    8)21/h1-12,17,28H,13-16H2;
    BNGHGURIVRPDJB-UHFFFAOYSA-N    		 O=C(c3ccc(NS(=O)(=O)c2c1ncccc1ccc2)cc3)N
    5CCN(c4nccnc4)CC5; c1cc2cccnc2c(c1)S(=O)
    (=O)Nc3ccc(cc3)C(=O)N4CCN(CC4)c5cnccn5;
    O=C(N1CCN(CC1)c2cnccn2)c3ccc(N[S](=O)(=O
    )c4cccc5cccnc45)cc3    		 N-(4-{[4-(pyrazin-2-yl)piperazin-1-yl]carbonyl}phenyl)quinoline-8-sulfonamide
    30445
    NZU
    CHEMBL1234878
    ZINC000058649803    		 1 C17 H19 N7 O2 S InChI=1S/C17H19N7O2S/c1-2
    4-17-13(10-20-24)15(18-7-
    4-8-27(2,25)26)21-16(22-1
    7)11-5-3-6-14-12(11)9-19-
    23-14/h3,5-6,9-10H,4,7-8H
    2,1-2H3,(H,19,23)(H,18,21
    ,22);
    YZTXAMRYFBNCHP-UHFFFAOYSA-N    		 Cn1c2c(cn1)c(nc(n2)c3cccc4c3c[nH]n4)NCCC
    S(=O)(=O)C; O=S(=O)(C)CCCNc1nc(nc2c1cnn2
    C)c3cccc4nncc34; Cn1ncc2c(NCCC[S](C)(=O)
    =O)nc(nc12)c3cccc4n[nH]cc34    		 6-(2H-indazol-4-yl)-1-methyl-N-[3-(methylsulfonyl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    30446
    NZV    		 1 C18 H20 N8 O8 S3 InChI=1S/C18H20N8O8S3/c1-
    26-18(23-12(28)13(29)24-2
    6)37-4-6-3-35-14(22-8(6)1
    5(30)31)10(16(32)33)21-11
    (27)9(25-34-2)7-5-36-17(1
    9)20-7/h5,10,14,22H,3-4H2
    ,1-2H3,(H2,19,20)(H,21,27
    )(H,24,29)(H,30,31)(H,32,
    33)/b25-9-/t10-,14+/m0/s1;
    DQDUICUGMZVNPK-KQSJCSLWSA-N    		 CON=C(C(=O)N[CH]([CH]1NC(=C(CS1)CSC2=NC(
    =O)C(=O)NN2C)C(O)=O)C(O)=O)c3csc(N)n3; C
    O\N=C(/C(=O)N[C@@H]([C@@H]1NC(=C(CS1)CSC
    2=NC(=O)C(=O)NN2C)C(O)=O)C(O)=O)c3csc(N)
    n3; O=C(/C(c1csc(N)n1)=N\OC)NC(C(O)=O)C2
    SCC(=C(N2)C(O)=O)CSC=3N(NC(C(N=3)=O)=O)C
    ; CN1C(=NC(=O)C(=O)N1)SCC2=C(N[C@H](SC2)
    [C@@H](C(=O)O)NC(=O)/C(=N\OC)/c3csc(n3)N
    )C(=O)O; CN1C(=NC(=O)C(=O)N1)SCC2=C(NC(S
    C2)C(C(=O)O)NC(=O)C(=NOC)c3csc(n3)N)C(=O
    )O    		 ceftriaxone, bound form
    30447
    NZW    		 2 C26 H28 N4 O4 InChI=1S/C26H28N4O4/c1-17
    (18-9-12-20(34-2)13-10-18
    )28-26(33)23-8-5-15-30(23
    )24(31)16-27-25(32)22-14-
    11-19-6-3-4-7-21(19)29-22
    /h3-4,6-7,9-14,17,23H,5,8
    ,15-16H2,1-2H3,(H,27,32)(
    H,28,33)/t17-,23-/m0/s1;
    IDGCNZPXOHCQRJ-SBUREZEXSA-N    		 C[C@@H](c1ccc(cc1)OC)NC(=O)[C@@H]2CCCN2C
    (=O)CNC(=O)c3ccc4ccccc4n3; COc1ccc(cc1)[
    CH](C)NC(=O)[CH]2CCCN2C(=O)CNC(=O)c3ccc4
    ccccc4n3; COc1ccc(cc1)[C@H](C)NC(=O)[C@@
    H]2CCCN2C(=O)CNC(=O)c3ccc4ccccc4n3; CC(c
    1ccc(cc1)OC)NC(=O)C2CCCN2C(=O)CNC(=O)c3c
    cc4ccccc4n3    		 ~{N}-[2-[(2~{S})-2-[[(1~{S})-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]quinoline-2-carboxamide
    30448
    NZX    		 2 C27 H35 N5 O InChI=1S/C27H35N5O/c1-4-2
    3(33)31-15-27(16-31)12-20
    (13-27)32-18(3)25(26(30-3
    2)19-8-6-5-7-9-19)24-17(2
    )10-11-22-21(24)14-28-29-
    22/h10-11,14,19-20H,4-9,1
    2-13,15-16H2,1-3H3,(H,28,
    29);
    HIPMOJFZOLBRKR-UHFFFAOYSA-N    		 CCC(=O)N1CC2(C1)CC(C2)n3c(c(c(n3)C4CCCCC
    4)c5c(ccc6c5cn[nH]6)C)C; CCC(=O)N1CC2(CC
    (C2)n3nc(C4CCCCC4)c(c3C)c5c(C)ccc6[nH]nc
    c56)C1    		 1-[6-[3-cyclohexyl-5-methyl-4-(5-methyl-1~{H}-indazol-4-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one;
    1-[6-[3-cyclohexyl-5-methyl-4-(5-methyl-1H-indazol-4-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (precursor)
    30449
    NZY    		 0 C14 H25 N O10 InChI=1S/C14H25NO10/c1-6(
    17)15-7-3-24-9(11(19)10(7
    )18)4-23-5-14(22)13(21)12
    (20)8(2-16)25-14/h7-13,16
    ,18-22H,2-5H2,1H3,(H,15,1
    7)/t7-,8+,9+,10+,11+,12+,
    13-,14-/m0/s1;
    IKYIELAFHGQHPE-VWPLANBASA-N    		 C(OCC1C(C(C(CO1)NC(=O)C)O)O)C2(C(C(O)C(C
    O)O2)O)O; CC(=O)NC1COC(C(C1O)O)COCC2(C(C
    (C(O2)CO)O)O)O; CC(=O)N[C@H]1CO[C@H](COC
    [C@]2(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@
    H](O)[C@@H]1O; CC(=O)N[CH]1CO[CH](COC[C]
    2(O)O[CH](CO)[CH](O)[CH]2O)[CH](O)[CH]1O
    ; CC(=O)N[C@H]1CO[C@@H]([C@H]([C@@H]1O)O
    )COC[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O    		 N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-({[(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxy}methyl)tetrahydro-2H-pyran-3-yl]acetamide (non-preferred name)
    30450
    NZZ
    CHEMBL452683
    ZINC000012405252    		 1 C10 H18 O InChI=1S/C10H18O/c1-9(2)5
    -4-6-10(3)7-8-11/h5,7,11H
    ,4,6,8H2,1-3H3/b10-7-;
    GLZPCOQZEFWAFX-YFHOEESVSA-N    		 CC(=CCC/C(=C\CO)/C)C; CC(C)=CCCC(C)=CCO;
    C/C(C)=C/CCC(C)=[C@H]CO; CC(=CCCC(=CCO)
    C)C; CC(C)=CCC\C(C)=C/CO    		 (2Z)-3,7-dimethylocta-2,6-dien-1-ol;
    nerol
    30451
    O
    CHEMBL1098659
    DB09145    		 212 O InChI=1S/H2O/h1H2;
    XLYOFNOQVPJJNP-UHFFFAOYSA-N    		 O; [O] OXYGEN ATOM
    30452
    O00    		 0 C19 H14 F2 N2 O2 InChI=1S/C19H14F2N2O2/c1-
    23-17(8-7-12-5-3-2-4-6-12
    )22-16(19(23)25)11-13-9-1
    4(20)18(24)15(21)10-13/h2
    -11,24H,1H3/b8-7+,16-11-;
    QXBNXTPHNSRTRU-UQQCGOLSSA-N    		 CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C=
    C/c3ccccc3; CN1C(=O)C(=Cc2cc(F)c(O)c(F)c
    2)N=C1C=Cc3ccccc3; CN1C(=NC(=Cc2cc(c(c(c
    2)F)O)F)C1=O)C=Cc3ccccc3; CN1C(=O)/C(=C/
    c2cc(F)c(O)c(F)c2)N=C1\C=C\c3ccccc3    		 (5~{Z})-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-3-methyl-2-[(~{E})-2-phenylethenyl]imidazol-4-one
    30453
    O01
    ZINC000584905638    		 3 C9 H12 N4 S InChI=1S/C9H12N4S/c1-5-9(
    14-6(2)11-5)8-3-7(4-10)12
    -13-8/h3H,4,10H2,1-2H3,(H
    ,12,13);
    IPDYKGULJOZYNW-UHFFFAOYSA-N    		 Cc1c(sc(n1)C)c2cc([nH]n2)CN; n2c(sc(c1cc
    (CN)nn1)c2C)C; Cc1sc(c(C)n1)c2cc(CN)[nH]
    n2    		 [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methanamine;
    1-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methanamine
    30454
    O02
    CHEMBL4591580    		 1 C11 H19 N7 O9 P2 InChI=1S/C11H19N7O9P2/c12
    -8-5-9(16-11(15-8)17-13)1
    8(2-14-5)10-7(20)6(19)4(2
    7-10)1-26-29(24,25)3-28(2
    1,22)23/h2,4,6-7,10,19-20
    H,1,3,13H2,(H,24,25)(H2,2
    1,22,23)(H3,12,15,16,17)/
    t4-,6-,7-,10-/m1/s1;
    AJMJEKNHUHCOGZ-KQYNXXCUSA-N    		 c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H]
    (O3)COP(=O)(CP(=O)(O)O)O)O)O)NN)N; NNc1n
    c(N)c2ncn([CH]3O[CH](CO[P](O)(=O)C[P](O)
    (O)=O)[CH](O)[CH]3O)c2n1; NNc1nc(N)c2ncn
    ([C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)
    [C@@H](O)[C@H]3O)c2n1; c1nc2c(nc(nc2n1C3
    C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O)NN)N    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-diazanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
    30455
    O04
    ZINC000058638994    		 1 C13 H17 N3 O2 InChI=1S/C13H17N3O2/c14-1
    3(15)11-6-4-10(5-7-11)9-1
    6-18-12-3-1-2-8-17-12/h4-
    7,9,12H,1-3,8H2,(H3,14,15
    )/b16-9+/t12-/m0/s1;
    WEPKQSGLGGDMSU-RGZVIEDOSA-N    		 c1cc(ccc1C=NOC2CCCCO2)C(=N)N; NC(=N)c1cc
    c(cc1)/C=N/O[C@H]2CCCCO2; NC(=N)c1ccc(cc
    1)C=NO[CH]2CCCCO2; [H]/N=C(/c1ccc(cc1)/C
    =N/O[C@H]2CCCCO2)\N; N(/OC1OCCCC1)=C\c2c
    cc(C(=[N@H])N)cc2    		 (E)-4-((tetrahydro-2H-pyran-2-yloxyimino)methyl)benzimidamide
    30456
    O05    		 1 C15 H26 N7 O9 P2 InChI=1S/C15H25N7O9P2/c16
    -12-9-13(20-15(19-12)21-3
    -1-17-2-4-21)22(6-18-9)14
    -11(24)10(23)8(31-14)5-30
    -33(28,29)7-32(25,26)27/h
    6,8,10-11,14,17,23-24H,1-
    5,7H2,(H,28,29)(H2,16,19,
    20)(H2,25,26,27)/p+1/t8-,
    10-,11-,14-/m1/s1;
    GUHCLCYLXMLIOC-IDTAVKCVSA-O    		 c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H]
    (O3)COP(=O)(CP(=O)(O)O)O)O)O)N4CC[NH2+]C
    C4)N; c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(
    CP(=O)(O)O)O)O)O)N4CC[NH2+]CC4)N; Nc1nc(
    nc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O
    )(O)=O)[CH](O)[CH]3O)N4CC[NH2+]CC4; Nc1n
    c(nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)C
    [P](O)(O)=O)[C@@H](O)[C@H]3O)N4CC[NH2+]C
    C4    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-piperazin-4-ium-1-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
    30457
    O06    		 2 C23 H27 F3 N4 O3 InChI=1S/C23H27F3N4O3/c1-
    21(2,32)10-9-19-28-16-11-
    13(22(3,4)33)15(12-17(16)
    30(19)5)29-20(31)14-7-6-8
    -18(27-14)23(24,25)26/h6-
    8,11-12,32-33H,9-10H2,1-5
    H3,(H,29,31);
    HRMRCQCPDQTKCV-UHFFFAOYSA-N    		 Cn1c(CCC(C)(C)O)nc2cc(c(NC(=O)c3cccc(n3)
    C(F)(F)F)cc12)C(C)(C)O; CC(C)(CCc1nc2cc(
    c(cc2n1C)NC(=O)c3cccc(n3)C(F)(F)F)C(C)(C
    )O)O    		 ~{N}-[3-methyl-2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
    30458
    O08    		 1 C26 H26 Cl F N4 O5 InChI=1S/C26H26ClFN4O5/c1
    -14(19-6-5-18(37-2)11-20(
    19)27)30-26(36)23-10-17(3
    3)13-32(23)24(34)12-29-25
    (35)22-7-3-15-9-16(28)4-8
    -21(15)31-22/h3-9,11,14,1
    7,23,33H,10,12-13H2,1-2H3
    ,(H,29,35)(H,30,36)/t14-,
    17+,23-/m0/s1;
    PMUWBFKMLGLUTF-KNUWZQJKSA-N    		 C[C@@H](c1ccc(cc1Cl)OC)NC(=O)[C@@H]2C[C@
    H](CN2C(=O)CNC(=O)c3ccc4cc(ccc4n3)F)O; C
    Oc1ccc([CH](C)NC(=O)[CH]2C[CH](O)CN2C(=O
    )CNC(=O)c3ccc4cc(F)ccc4n3)c(Cl)c1; CC(c1
    ccc(cc1Cl)OC)NC(=O)C2CC(CN2C(=O)CNC(=O)c
    3ccc4cc(ccc4n3)F)O; COc1ccc([C@H](C)NC(=
    O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)c3ccc4
    cc(F)ccc4n3)c(Cl)c1    		 ~{N}-[2-[(2~{S},4~{R})-2-[[(1~{S})-1-(2-chloranyl-4-methoxy-phenyl)ethyl]carbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-6-fluoranyl-quinoline-2-carboxamide
    30459
    O09
    ZINC000058638995    		 7 C10 H11 N3 O3 InChI=1S/C10H11N3O3/c11-1
    0(12)8-3-1-7(2-4-8)5-13-1
    6-6-9(14)15/h1-5H,6H2,(H3
    ,11,12)(H,14,15)/b13-5+;
    ZLBUXZJWFUDICQ-WLRTZDKTSA-N    		 c1cc(ccc1C=NOCC(=O)O)C(=N)N; [H]/N=C(/c1
    ccc(cc1)/C=N/OCC(=O)O)\N; NC(=N)c1ccc(cc
    1)C=NOCC(O)=O; NC(=N)c1ccc(cc1)/C=N/OCC(
    O)=O; O=C(O)CO\N=C\c1ccc(C(=[N@H])N)cc1    		 (E)-2-(4-carbamimidoylbenzylideneaminooxy)acetic acid
    30460
    O0A
    CHEMBL4471223    		 1 C28 H26 N4 O2 InChI=1S/C28H26N4O2/c1-17
    -12-14-20(15-13-17)24-23-
    19(3)31-32(22-10-5-4-6-11
    -22)26(23)30-28(34)25(24)
    29-27(33)21-9-7-8-18(2)16
    -21/h4-16,24-25H,1-3H3,(H
    ,29,33)(H,30,34)/t24-,25-
    /m0/s1;
    WMAFBTHYXHDENE-DQEYMECFSA-N    		 Cc1ccc(cc1)[C@H]2c3c(nn(c3NC(=O)[C@H]2NC
    (=O)c4cccc(c4)C)c5ccccc5)C; Cc1ccc(cc1)[
    CH]2[CH](NC(=O)c3cccc(C)c3)C(=O)Nc4n(nc(
    C)c24)c5ccccc5; Cc1ccc(cc1)[C@@H]2[C@H](
    NC(=O)c3cccc(C)c3)C(=O)Nc4n(nc(C)c24)c5c
    cccc5; Cc1ccc(cc1)C2c3c(nn(c3NC(=O)C2NC(
    =O)c4cccc(c4)C)c5ccccc5)C; c5c(C2C(NC(c1
    cc(ccc1)C)=O)C(Nc3c2c(nn3c4ccccc4)C)=O)c
    cc(c5)C    		 3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide
    30461
    O0B    		 0 C6 H10 F3 N O2 InChI=1S/C6H10F3NO2/c1-3(
    2-6(7,8)9)4(10)5(11)12/h3
    -4H,2,10H2,1H3,(H,11,12)/
    t3-,4-/m0/s1;
    IISHLMOFSAYIEX-IMJSIDKUSA-N    		 CC(CC(F)(F)F)C(C(=O)O)N; C[C@@H](CC(F)(F
    )F)[C@@H](C(=O)O)N; C[CH](CC(F)(F)F)[CH]
    (N)C(O)=O; C[C@@H](CC(F)(F)F)[C@H](N)C(O
    )=O    		 (2~{S},3~{S})-2-azanyl-5,5,5-tris(fluoranyl)-3-methyl-pentanal
    30462
    O0C    		 1 C16 H12 Cl N3 O InChI=1S/C16H12ClN3O/c17-
    13-3-1-2-11(6-13)7-16(21)
    20-15-10-19-9-12-8-18-5-4
    -14(12)15/h1-6,8-10H,7H2,
    (H,20,21);
    ITQMQTJYJVFFAW-UHFFFAOYSA-N    		 Clc1cccc(c1)CC(=O)Nc1cncc2cnccc21; Clc1c
    ccc(CC(=O)Nc2cncc3cnccc23)c1; c1cc(cc(c1
    )Cl)CC(=O)Nc2cncc3c2ccnc3    		 2-(3-chlorophenyl)-N-(2,7-naphthyridin-4-yl)acetamide
    30463
    O0D
    ZINC000000139487    		 1 C14 H11 Cl2 N O4 InChI=1S/C14H11Cl2NO4/c1-
    8(14(18)19)20-10-2-4-11(5
    -3-10)21-13-12(16)6-9(15)
    7-17-13/h2-8H,1H3,(H,18,1
    9)/t8-/m1/s1;
    SVGBNTOHFITEDI-MRVPVSSYSA-N    		 CC(C(=O)O)Oc1ccc(cc1)Oc2c(cc(cn2)Cl)Cl;
    C[CH](Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(O)=O;
    C[C@H](C(=O)O)Oc1ccc(cc1)Oc2c(cc(cn2)Cl
    )Cl; C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)
    C(O)=O; Clc2c(Oc1ccc(cc1)OC(C)C(O)=O)ncc
    (c2)Cl    		 (2R)-2-{4-[(3,5-dichloropyridin-2-yl)oxy]phenoxy}propanoic acid
    30464
    O0E    		 1 C25 H29 N7 O4 InChI=1S/C25H29N7O4/c1-14
    (22(27)33)30-24(35)21-7-4
    -8-32(21)25(36)20(11-17-1
    2-28-13-29-17)31-23(34)18
    -9-15-5-2-3-6-16(15)10-19
    (18)26/h2-3,5-6,9-10,12-1
    4,20-21H,4,7-8,11,26H2,1H
    3,(H2,27,33)(H,28,29)(H,3
    0,35)(H,31,34)/t14-,20-,2
    1-/m0/s1;
    ZPEDIFPSGYUDLA-WVFSVQOHSA-N    		 CC(C(=O)N)NC(=O)C1CCCN1C(=O)C(Cc2c[nH]cn
    2)NC(=O)c3cc4ccccc4cc3N; C[C@@H](C(=O)N)
    NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2c[nH]cn2
    )NC(=O)c3cc4ccccc4cc3N; C[CH](NC(=O)[CH]
    1CCCN1C(=O)[CH](Cc2c[nH]cn2)NC(=O)c3cc4c
    cccc4cc3N)C(N)=O; C[C@H](NC(=O)[C@@H]1CC
    CN1C(=O)[C@H](Cc2c[nH]cn2)NC(=O)c3cc4ccc
    cc4cc3N)C(N)=O    		 (2~{S})-1-[(2~{S})-2-[(3-azanylnaphthalen-2-yl)carbonylamino]-3-(1~{H}-imidazol-4-yl)propanoyl]-~{N}-[(2~{S})-1-azanyl-1-oxidanylidene-propan-2-yl]pyrrolidine-2-carboxamide
    30465
    O0F
    CHEMBL5279817    		 3 C7 H9 N7 O4 S2 InChI=1S/C7H9N7O4S2/c8-4-
    1-3(7-11-13-14-12-7)5(19(
    9,15)16)2-6(4)20(10,17)18
    /h1-2H,8H2,(H2,9,15,16)(H
    2,10,17,18)(H,11,12,13,14
    );
    HZKIZEMGGDWFAS-UHFFFAOYSA-N    		 c1c(c(cc(c1N)S(=O)(=O)N)S(=O)(=O)N)c2n[n
    H]nn2; NS(=O)(=O)c1cc(c(cc1N)c1n[NH]nn1)
    S(N)(=O)=O; Nc1cc(c(cc1[S](N)(=O)=O)[S](
    N)(=O)=O)c2n[nH]nn2    		 (6P)-4-amino-6-(2H-tetrazol-5-yl)benzene-1,3-disulfonamide
    30466
    O0G
    ZINC000086710270    		 1 C8 H10 Cl F N2 O InChI=1S/C8H10ClFN2O/c1-5
    (4-13)12-8-7(10)2-6(9)3-1
    1-8/h2-3,5,13H,4H2,1H3,(H
    ,11,12)/t5-/m0/s1;
    FDEYPUQCROENJQ-YFKPBYRVSA-N    		 CC(CO)Nc1c(cc(cn1)Cl)F; C[C@@H](CO)Nc1c(
    cc(cn1)Cl)F; C[CH](CO)Nc1ncc(Cl)cc1F; C[
    C@@H](CO)Nc1ncc(Cl)cc1F; n1c(c(cc(c1)Cl)
    F)NC(C)CO    		 (2S)-2-[(5-chloro-3-fluoropyridin-2-yl)amino]propan-1-ol
    30467
    O0H    		 2 C23 H25 F3 N6 O3 InChI=1S/C23H25F3N6O3/c1-
    3-35-19-12-17-15(13-32(29
    -17)14-21(33)31-9-7-30(2)
    8-10-31)11-18(19)28-22(34
    )16-5-4-6-20(27-16)23(24,
    25)26/h4-6,11-13H,3,7-10,
    14H2,1-2H3,(H,28,34);
    AIMNCVIDWQOVPW-UHFFFAOYSA-N    		 CCOc1cc2c(cc1NC(=O)c3cccc(n3)C(F)(F)F)cn
    (n2)CC(=O)N4CCN(CC4)C; CCOc1cc2nn(CC(=O)
    N3CCN(C)CC3)cc2cc1NC(=O)c4cccc(n4)C(F)(F
    )F    		 ~{N}-[6-ethoxy-2-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
    30468
    O0J
    ZINC000000058195    		 11 C11 H11 N3 O S InChI=1S/C11H11N3OS/c1-7(
    15)13-9-4-2-8(3-5-9)10-6-
    16-11(12)14-10/h2-6H,1H3,
    (H2,12,14)(H,13,15);
    VBBNSESFUHRMJU-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)c2csc(N)n2; Nc2nc(c1ccc
    (cc1)NC(C)=O)cs2; CC(=O)Nc1ccc(cc1)c2csc
    (n2)N    		 N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]acetamide
    30469
    O0L
    CHEMBL5285307    		 2 C14 H12 N4 O2 InChI=1S/C14H12N4O2/c19-8
    -9-4-6-10(7-5-9)11-2-1-3-
    12(20)13(11)14-15-17-18-1
    6-14/h1-7,19-20H,8H2,(H,1
    5,16,17,18);
    MHFBCDLPGNNTMV-UHFFFAOYSA-N    		 c1cc(c(c(c1)O)c2[nH]nnn2)c3ccc(cc3)CO; O
    Cc1ccc(cc1)c1cccc(O)c1c1nnn[NH]1; OCc1cc
    c(cc1)c2cccc(O)c2c3[nH]nnn3    		 (2M)-4'-(hydroxymethyl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-ol
    30470
    O0M
    ZINC000000239622    		 3 C15 H23 N O InChI=1S/C15H23NO/c1-12(2
    )14-5-3-13(4-6-14)11-16-9
    -7-15(17)8-10-16/h3-6,12,
    15,17H,7-11H2,1-2H3;
    CFAILTWQQPILFW-UHFFFAOYSA-N    		 CC(C)c1ccc(CN2CCC(O)CC2)cc1; c1c(C(C)C)c
    cc(c1)CN2CCC(O)CC2; CC(C)c1ccc(cc1)CN2CC
    C(CC2)O    		 1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-ol
    30471
    O0O    		 1 C20 H28 Cl2 N4 O2 InChI=1S/C20H28Cl2N4O2/c2
    1-13-18(27)24-14-15-5-11-
    26(12-6-15)19(28)20(7-9-2
    3-10-8-20)25-17-3-1-16(22
    )2-4-17/h1-4,15,23,25H,5-
    14H2,(H,24,27);
    ZJJWUWSMGRXJIN-UHFFFAOYSA-N    		 c1cc(ccc1NC2(CCNCC2)C(=O)N3CCC(CC3)CNC(=
    O)CCl)Cl; ClCC(=O)NCC1CCN(CC1)C(=O)C2(CC
    NCC2)Nc3ccc(Cl)cc3    		 2-chloranyl-~{N}-[[1-[4-[(4-chlorophenyl)amino]piperidin-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
    30472
    O0P
    ZINC000036924412    		 4 C8 H11 F N2 O2 S InChI=1S/C8H11FN2O2S/c1-1
    1(14(10,12)13)6-7-3-2-4-8
    (9)5-7/h2-5H,6H2,1H3,(H2,
    10,12,13);
    MTNUKOMLMCLFRR-UHFFFAOYSA-N    		 CN(Cc1cccc(c1)F)S(=O)(=O)N; CN(Cc1cccc(F
    )c1)[S](N)(=O)=O; NS(N(C)Cc1cc(ccc1)F)(=
    O)=O    		 N-[(3-fluorophenyl)methyl]-N-methylsulfuric diamide
    30473
    O0Q    		 4 C13 H14 N4 O InChI=1S/C13H14N4O/c18-12
    (14-1-3-17-4-2-15-16-17)1
    3-9-6-5-7(9)11(13)8(5)10(
    6)13/h2,4-11H,1,3H2,(H,14
    ,18)/t5-,6+,7-,8+,9+,10-,
    11+,13+;
    OEUPRBXQNJLJSP-NFVYEKIASA-N    		 c1cn(nn1)CCNC(=O)C23C4C5C2C6C5C4C36; O=C
    (NCCn1ccnn1)C23C4C5C6C4C2C6C35    		 ~{N}-[2-(1,2,3-triazol-1-yl)ethyl]cubane-1-carboxamide
    30474
    O0R    		 1 C16 H15 Cl N2 O InChI=1S/C16H15ClN2O/c17-
    13-3-1-2-11(8-13)9-16(20)
    19-15-10-18-7-6-14(15)12-
    4-5-12/h1-3,6-8,10,12H,4-
    5,9H2,(H,19,20);
    TVYREULMZIPGLM-UHFFFAOYSA-N    		 Clc1cccc(CC(=O)Nc2cnccc2C3CC3)c1; c1cc(c
    c(c1)Cl)CC(=O)Nc2cnccc2C3CC3; O=C(Nc1cnc
    cc1C1CC1)Cc1cccc(Cl)c1    		 2-(3-chlorophenyl)-N-(4-cyclopropylpyridin-3-yl)acetamide
    30475
    O0S
    CHEMBL1588383
    ZINC000001401994    		 3 C12 H11 N3 O2 InChI=1S/C12H11N3O2/c1-9(
    16)15-10-3-5-11(6-4-10)17
    -12-13-7-2-8-14-12/h2-8H,
    1H3,(H,15,16);
    DXVKZDBYLFVMFB-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)Oc2ncccn2; CC(=O)Nc1ccc
    (Oc2ncccn2)cc1; n1cccnc1Oc2ccc(NC(C)=O)c
    c2    		 N-{4-[(pyrimidin-2-yl)oxy]phenyl}acetamide
    30476
    O0U
    CHEMBL5207130
    ZINC000001216745    		 2 C22 H16 Cl N3 O4 InChI=1S/C22H16ClN3O4/c1-
    2-13-3-5-14(6-4-13)22-25-
    19-11-15(7-10-20(19)30-22
    )24-21(27)17-12-16(26(28)
    29)8-9-18(17)23/h3-12H,2H
    2,1H3,(H,24,27);
    WFEBALYYDASKIV-UHFFFAOYSA-N    		 CCc1ccc(cc1)c2nc3cc(ccc3o2)NC(=O)c4cc(cc
    c4Cl)N(=O)=O; CCc1ccc(cc1)c2oc3ccc(NC(=O
    )c4cc(ccc4Cl)[N](=O)=O)cc3n2    		 2-chloranyl-~{N}-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
    30477
    O0V
    ZINC000159000310    		 2 C9 H13 F N2 O InChI=1S/C9H13FN2O/c1-7(6
    -13)12(2)9-8(10)4-3-5-11-
    9/h3-5,7,13H,6H2,1-2H3/t7
    -/m0/s1;
    FOQPKOCSXTYZBW-ZETCQYMHSA-N    		 CC(CO)N(C)c1c(cccn1)F; n1c(N(C(C)CO)C)c(
    ccc1)F; C[C@@H](CO)N(C)c1c(cccn1)F; C[CH
    ](CO)N(C)c1ncccc1F; C[C@@H](CO)N(C)c1ncc
    cc1F    		 (2S)-2-[(3-fluoropyridin-2-yl)(methyl)amino]propan-1-ol
    30478
    O0W
    CHEMBL4634366    		 4 C21 H22 N4 O2 InChI=1S/C21H22N4O2/c1-13
    -9-14(18-12-24(2)21(26)17
    -5-8-27-20(17)18)10-15-11
    -25(23-19(13)15)16-3-6-22
    -7-4-16/h5,8-12,16,22H,3-
    4,6-7H2,1-2H3;
    ZDDPECPWLZOLGO-UHFFFAOYSA-N    		 Cc1cc(cc2c1nn(c2)C3CCNCC3)C4=CN(C(=O)c5c
    4occ5)C; CN1C=C(c2cc(C)c3nn(cc3c2)C4CCNC
    C4)c5occc5C1=O    		 5-methyl-7-(7-methyl-2-piperidin-4-yl-indazol-5-yl)furo[3,2-c]pyridin-4-one
    30479
    O0X    		 2 C16 H12 Cl N3 O InChI=1S/C16H12ClN3O/c17-
    12-4-1-3-11(7-12)8-16(21)
    20-15-10-18-9-14-13(15)5-
    2-6-19-14/h1-7,9-10H,8H2,
    (H,20,21);
    ACBAQCKSRSEYGV-UHFFFAOYSA-N    		 Clc1cccc(c1)CC(=O)Nc1cncc2ncccc21; c1cc(
    cc(c1)Cl)CC(=O)Nc2cncc3c2cccn3; Clc1cccc
    (CC(=O)Nc2cncc3ncccc23)c1    		 2-(3-chlorophenyl)-N-(1,7-naphthyridin-5-yl)acetamide
    30480
    O0Y
    CHEMBL1420719
    ZINC000000388040    		 2 C10 H15 N O InChI=1S/C10H15NO/c1-3-11
    (4-2)9-6-5-7-10(12)8-9/h5
    -8,12H,3-4H2,1-2H3;
    WAVOOWVINKGEHS-UHFFFAOYSA-N    		 c1(N(CC)CC)cccc(c1)O; CCN(CC)c1cccc(c1)O
    ; CCN(CC)c1cccc(O)c1    		 3-(diethylamino)phenol
    30481
    O0Z    		 1 C30 H42 N4 O InChI=1S/C30H42N4O/c1-2-3
    -17-31-29(21-26-22-33-28-
    14-8-7-13-27(26)28)30(35)
    32-18-15-24-12-9-19-34(20
    -16-24)23-25-10-5-4-6-11-
    25/h4-8,10-11,13-14,22,24
    ,29,31,33H,2-3,9,12,15-21
    ,23H2,1H3,(H,32,35)/t24-,
    29+/m1/s1;
    GZBQVFPQSQFJCG-GIGWZHCTSA-N    		 CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C
    @H]3CCCN(CC3)Cc4ccccc4; CCCCNC(Cc1c[nH]c
    2c1cccc2)C(=O)NCCC3CCCN(CC3)Cc4ccccc4; C
    CCCN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NCC[C@
    H]3CCCN(CC3)Cc4ccccc4; CCCCN[CH](Cc1c[nH
    ]c2ccccc12)C(=O)NCC[CH]3CCCN(CC3)Cc4cccc
    c4    		 (2~{S})-2-(butylamino)-3-(1~{H}-indol-3-yl)-~{N}-[2-[(4~{R})-1-(phenylmethyl)azepan-4-yl]ethyl]propanamide
    30482
    O10
    CHEMBL5178708    		 2 C10 H5 Br Cl N5 InChI=1S/C10H5BrClN5/c11-
    6-3-14-10(12)16-9(6)17-2-
    1-7-8(17)4-13-5-15-7/h1-5
    H;
    VSZVVLDJLHIOHV-UHFFFAOYSA-N    		 c1cn(c2c1ncnc2)c3c(cnc(n3)Cl)Br; Clc1ncc
    (Br)c(n1)n2ccc3ncncc23; Brc1cnc(Cl)nc1n1
    ccc2ncncc21    		 (5M)-5-(5-bromo-2-chloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine
    30483
    O11
    ZINC000095921186    		 1 C26 H38 O5 InChI=1S/C26H38O5/c1-6-26
    (7-2,19-8-12-22(13-9-19)3
    0-17-21(28)16-27)20-10-14
    -23(15-11-20)31-18-24(29)
    25(3,4)5/h8-15,21,24,27-2
    9H,6-7,16-18H2,1-5H3/t21-
    ,24-/m0/s1;
    HPEKDMRENBLBLH-URXFXBBRSA-N    		 CCC(CC)(c1ccc(cc1)OC[C@H](CO)O)c2ccc(cc2
    )OC[C@@H](C(C)(C)C)O; CCC(CC)(c1ccc(cc1)
    OCC(CO)O)c2ccc(cc2)OCC(C(C)(C)C)O; CCC(C
    C)(c1ccc(OC[C@@H](O)CO)cc1)c2ccc(OC[C@H]
    (O)C(C)(C)C)cc2; O(c1ccc(cc1)C(c2ccc(OCC
    (O)C(C)(C)C)cc2)(CC)CC)CC(O)CO; CCC(CC)(
    c1ccc(OC[CH](O)CO)cc1)c2ccc(OC[CH](O)C(C
    )(C)C)cc2    		 (2S)-3-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)pentan-3-yl]phenoxy}propane-1,2-diol
    30484
    O12
    ZINC000058638997    		 0 C17 H34 N2 O3 InChI=1S/C17H34N2O3/c1-2-
    3-4-5-6-7-8-9-10-13-16(20
    )19-14-11-12-15(18)17(21)
    22/h15H,2-14,18H2,1H3,(H,
    19,20)(H,21,22)/t15-/m0/s
    1;
    FISWIEVEEGBZND-HNNXBMFYSA-N    		 CCCCCCCCCCCC(=O)NCCCC(C(=O)O)N; CCCCCCCC
    CCCC(=O)NCCC[C@H](N)C(O)=O; O=C(NCCCC(N)
    C(=O)O)CCCCCCCCCCC; CCCCCCCCCCCC(=O)NCCC
    [CH](N)C(O)=O; CCCCCCCCCCCC(=O)NCCC[C@@H
    ](C(=O)O)N    		 N~5~-dodecanoyl-L-ornithine
    30485
    O13
    ZINC000058638799    		 1 C14 H20 N4 O InChI=1S/C14H20N4O/c1-18-
    8-2-3-13(10-18)19-17-9-11
    -4-6-12(7-5-11)14(15)16/h
    4-7,9,13H,2-3,8,10H2,1H3,
    (H3,15,16)/b17-9+/t13-/m1
    /s1;
    GFIFKVKMSCQHRZ-LFMVTYOGSA-N    		 [H]/N=C(/c1ccc(cc1)/C=N/O[C@@H]2CCCN(C2)
    C)\N; CN1CCCC(C1)ON=Cc2ccc(cc2)C(=N)N; N
    (/OC1CCCN(C)C1)=C\c2ccc(C(=[N@H])N)cc2;
    CN1CCC[CH](C1)ON=Cc2ccc(cc2)C(N)=N; CN1C
    CC[C@H](C1)O\N=C\c2ccc(cc2)C(N)=N    		 (E)-4-((1-methylpiperidin-3-yloxyimino)methyl)benzimidamide
    30486
    O14
    ZINC000058638800    		 1 C14 H20 N4 O InChI=1S/C14H20N4O/c1-18-
    8-6-13(7-9-18)19-17-10-11
    -2-4-12(5-3-11)14(15)16/h
    2-5,10,13H,6-9H2,1H3,(H3,
    15,16)/b17-10+;
    FNLKRNACHKABQI-LICLKQGHSA-N    		 [H]/N=C(/c1ccc(cc1)/C=N/OC2CCN(CC2)C)\N;
    CN1CCC(CC1)ON=Cc2ccc(cc2)C(N)=N; CN1CCC
    (CC1)O\N=C\c2ccc(cc2)C(N)=N; CN1CCC(CC1)
    ON=Cc2ccc(cc2)C(=N)N; N(/OC1CCN(C)CC1)=C
    \c2ccc(C(=[N@H])N)cc2    		 (E)-4-((1-methylpiperidin-4-yloxyimino)methyl)benzimidamide
    30487
    O15
    ZINC000058638860    		 1 C12 H15 N3 O3 InChI=1S/C12H15N3O3/c1-12
    (2,11(16)17)18-15-7-8-3-5
    -9(6-4-8)10(13)14/h3-7H,1
    -2H3,(H3,13,14)(H,16,17)/
    b15-7+;
    XNCYVTKDNMFVND-VIZOYTHASA-N    		 CC(C)(ON=Cc1ccc(cc1)C(N)=N)C(O)=O; CC(C)
    (O/N=C/c1ccc(cc1)C(N)=N)C(O)=O; O=C(O)C(
    O\N=C\c1ccc(C(=[N@H])N)cc1)(C)C; [H]/N=C
    (/c1ccc(cc1)/C=N/OC(C)(C)C(=O)O)\N; CC(C
    )(C(=O)O)ON=Cc1ccc(cc1)C(=N)N    		 (E)-2-(4-carbamimidoylbenzylideneaminooxy)-2-methylpropanoic acid
    30488
    O16
    DB01897
    ZINC000012501326    		 4 C24 H16 N7 O2 S InChI=1S/C24H15N7O2S/c32-
    22-17-12-11-16(14-18(17)2
    3(33)27-26-22)30-28-21(13
    -10-15-6-2-1-3-7-15)29-31
    (30)24-25-19-8-4-5-9-20(1
    9)34-24/h1-14H,(H,28,29)/
    p+1/b13-10+;
    BEIGFKLRGRRJJA-JLHYYAGUSA-O    		 O=C1NNC(=O)c2cc(ccc12)[n+]3nc(C=Cc4ccccc
    4)nn3c5sc6ccccc6n5; O=C2c1cc(ccc1C(=O)NN
    2)[n+]5nc(nn5c3nc4ccccc4s3)\C=C\c6ccccc6
    ; c1ccc(cc1)\C=C\c2nn([n+](n2)c3ccc4c(c3
    )C(=O)NNC4=O)c5nc6ccccc6s5; O=C1NNC(=O)c
    2cc(ccc12)[n+]3nc(\C=C\c4ccccc4)nn3c5sc6
    ccccc6n5; c1ccc(cc1)C=Cc2nn([n+](n2)c3cc
    c4c(c3)C(=O)NNC4=O)c5nc6ccccc6s5    		 3-(1,3-BENZOTHIAZOL-2-YL)-2-(1,4-DIOXO-1,2,3,4-TETRAHYDROPHTHALAZIN-6-YL)-5-[(E)-2-PHENYLVINYL]-3H-TETRAAZOL-2-IUM;
    2-(2F-BENZOTHIAZOLYL)-5-STYRYL-3-(4F-PHTHALHYDRAZIDYL) TETRAZOLIUM CHLORIDE
    30489
    O17    		 1 C30 H35 N7 O3 InChI=1S/C30H35N7O3/c1-39
    -9-7-34-28(38)5-3-22-2-4-
    23(13-26(22)40-8-6-31)35-
    27-14-25(33)24(18-32)29(3
    6-27)37-30-15-19-10-20(16
    -30)12-21(11-19)17-30/h2-
    5,13-14,19-21H,7-12,15-17
    H2,1H3,(H,34,38)(H4,33,35
    ,36,37)/b5-3+/t19-,20+,21
    -,30-;
    XFGLTLTUEITKOH-SWLKYIRASA-N    		 COCCNC(=O)C=Cc1ccc(Nc2cc(N)c(C#N)c(NC34C
    C5CC(CC(C5)C3)C4)n2)cc1OCC#N; COCCNC(=O)
    /C=C/c1ccc(Nc2cc(N)c(C#N)c(NC34CC5CC(CC(
    C5)C3)C4)n2)cc1OCC#N; COCCNC(=O)/C=C/c1c
    cc(cc1OCC#N)Nc2cc(c(c(n2)NC34CC5CC(C3)CC
    (C5)C4)C#N)N; O=C(NCCOC)\C=C\c1ccc(cc1OC
    C#N)Nc5nc(NC42CC3CC(CC(C2)C3)C4)c(C#N)c(
    c5)N; COCCNC(=O)C=Cc1ccc(cc1OCC#N)Nc2cc(
    c(c(n2)NC34CC5CC(C3)CC(C5)C4)C#N)N    		 (2E)-3-[4-({4-amino-5-cyano-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]pyridin-2-yl}amino)-2-(cyanomethoxy)phenyl]-N-(2-methoxyethyl)prop-2-enamide
    30490
    O18    		 1 C19 H35 N O4 InChI=1S/C19H35NO4/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-18(21)24-16-17(20)1
    9(22)23/h7-8,17H,2-6,9-16
    ,20H2,1H3,(H,22,23)/b8-7-
    /t17-/m0/s1;
    BEQLUQLZPXGDLC-QWPQOLDESA-N    		 CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](C(=O)O)N
    ; CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](N)C(O)=
    O; CCCCCCC=CCCCCCCCC(=O)OCC(C(=O)O)N; CC
    CCCCC=CCCCCCCCC(=O)OC[CH](N)C(O)=O    		 O-palmitoleoyl serine;
    (2S)-2-azanyl-3-[(Z)-hexadec-9-enoyl]oxy-propanoic acid
    30491
    O19
    CHEMBL2208034
    ZINC000095560529    		 4 C25 H28 N6 O2 InChI=1S/C25H28N6O2/c32-2
    4(23-2-1-12-26-23)28-19-5
    -3-18(4-6-19)22-11-13-27-
    25(30-22)29-20-7-9-21(10-
    8-20)31-14-16-33-17-15-31
    /h3-11,13,23,26H,1-2,12,1
    4-17H2,(H,28,32)(H,27,29,
    30)/t23-/m1/s1;
    ISOCDPQFIXDIMS-HSZRJFAPSA-N    		 O=C(Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC
    4)n2)[CH]5CCCN5; O=C(Nc1ccc(cc1)c2ccnc(N
    c3ccc(cc3)N4CCOCC4)n2)[C@H]5CCCN5; O=C(N
    c1ccc(cc1)c2nc(ncc2)Nc4ccc(N3CCOCC3)cc4)
    C5NCCC5; c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)N
    4CCOCC4)NC(=O)C5CCCN5; c1cc(ccc1c2ccnc(n
    2)Nc3ccc(cc3)N4CCOCC4)NC(=O)[C@H]5CCCN5    		 (2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
    30492
    O1A
    ZINC000000515009    		 1 C13 H19 N3 O InChI=1S/C13H19N3O/c1-11(
    17)14-12-3-5-13(6-4-12)16
    -9-7-15(2)8-10-16/h3-6H,7
    -10H2,1-2H3,(H,14,17);
    QAEVFGOUSCYAPU-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)N2CCN(CC2)C; N1(CCN(CC1
    )C)c2ccc(cc2)NC(C)=O; CN1CCN(CC1)c2ccc(N
    C(C)=O)cc2    		 N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
    30493
    O1B    		 2 C7 H17 N2 O8 P InChI=1S/C7H17N2O8P/c8-1-
    2-9-7(13)6(12)5(11)4(10)3
    -17-18(14,15)16/h4-6,10-1
    2H,1-3,8H2,(H,9,13)(H2,14
    ,15,16)/t4-,5-,6+/m1/s1;
    FUFPHFARIIPLRI-PBXRRBTRSA-N    		 NCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](
    O)(O)=O; C(CNC(=O)C(C(C(COP(=O)(O)O)O)O)
    O)N; NCCNC(=O)[CH](O)[CH](O)[CH](O)CO[P]
    (O)(O)=O; C(CNC(=O)[C@H]([C@@H]([C@@H](C
    OP(=O)(O)O)O)O)O)N    		 (2R,3R,4S)-5-((2-aminoethyl)amino)-2,3,4-trihydroxy-5-oxopentyl dihydrogen phosphate
    30494
    O1C
    CHEMBL212940
    ZINC000027104142    		 1 C30 H50 O4 InChI=1S/C30H50O4/c1-20(9
    -6-16-29(3,4)34)25-14-15-
    26-22(10-7-17-30(25,26)5)
    12-13-23-19-27(32)24(11-8
    -18-31)28(33)21(23)2/h12-
    13,20,24-28,31-34H,2,6-11
    ,14-19H2,1,3-5H3/b22-12+,
    23-13-/t20-,24+,25-,26+,2
    7-,28-,30-/m1/s1;
    QOVWEUHJARWCDV-RQSRSJTKSA-N    		 C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12
    C)=CC=C3C[CH](O)[CH](CCCO)[CH](O)C3=C; O
    C1CC(\C(=C)C(O)C1CCCO)=C\C=C2/CCCC3(C)C(
    C(C)CCCC(O)(C)C)CCC23; CC(CCCC(C)(C)O)C1
    CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)CCCO)O)C
    ; C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@
    @]1(CCC/C2=C\C=C/3\C[C@H]([C@@H]([C@@H](
    C3=C)O)CCCO)O)C; C[C@H](CCCC(C)(C)O)[C@H
    ]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](
    O)[C@H](CCCO)[C@H](O)C/3=C    		 2ALPHA-(3-HYDROXYPROPYL)-1ALPHA,25-DIHYDROXYVITAMIN D3;
    9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-HYDROXYPROPYL)-,(1A,2A,3B,5Z,7E)
    30495
    O1D
    CHEMBL1642680
    ZINC000000119243    		 1 C13 H13 N O InChI=1S/C13H13NO/c14-12-
    7-4-8-13(9-12)15-10-11-5-
    2-1-3-6-11/h1-9H,10,14H2;
    IGPFOKFDBICQMC-UHFFFAOYSA-N    		 Nc1cccc(OCc2ccccc2)c1; c2(OCc1ccccc1)cc(
    N)ccc2; c1ccc(cc1)COc2cccc(c2)N    		 3-(benzyloxy)aniline
    30496
    O1E    		 2 C13 H14 N4 S InChI=1S/C13H14N4S/c1-2-1
    2-16-17-13(18-12)15-8-9-3
    -4-11-10(7-9)5-6-14-11/h3
    -7,14H,2,8H2,1H3,(H,15,17
    );
    UEBXWPXCTRZFCZ-UHFFFAOYSA-N    		 CCc1sc(NCc2ccc3[nH]ccc3c2)nn1; CCc1nnc(s
    1)NCc2ccc3c(c2)cc[nH]3    		 5-Ethyl-N-(1H-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine;
    5-ethyl-~{N}-(1~{H}-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine
    30497
    O1F    		 1 C12 H11 N O4 S2 InChI=1S/C12H11NO4S2/c1-1
    6-8-5-7(14)9(17-2)3-6(8)4
    -10-11(15)13-12(18)19-10/
    h3-5,14H,1-2H3,(H,13,15,1
    8)/b10-4-;
    UFTHKGPBVJJXLR-WMZJFQQLSA-N    		 COc1cc(c(cc1O)OC)C=C2C(=O)NC(=S)S2; COc1
    cc(c(cc1O)OC)/C=C\2/C(=O)NC(=S)S2; COc1c
    c(C=C2SC(=S)NC2=O)c(OC)cc1O; COc1cc(\C=C
    2/SC(=S)NC2=O)c(OC)cc1O    		 (5~{Z})-5-[(2,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
    30498
    O1G
    ZINC000098209310    		 12 C14 H22 N2 O13 P2 InChI=1S/C14H22N2O13P2/c1
    -6-11(17)8(7(2-15-6)4-27-
    30(21,22)23)3-16-10-12(18
    )9(5-28-31(24,25)26)29-14
    (20)13(10)19/h2-3,9-10,12
    -14,17-20H,4-5H2,1H3,(H2,
    21,22,23)(H2,24,25,26)/b1
    6-3+/t9-,10+,12-,13-,14+/
    m1/s1;
    QZSIYKBKRPMGJB-ZKLPQXMUSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(C(OC(C2O
    )O)COP(=O)(O)O)O)O; Cc1c(c(c(cn1)COP(=O)
    (O)O)/C=N/[C@H]2[C@@H]([C@H](O[C@@H]([C@
    @H]2O)O)COP(=O)(O)O)O)O; Cc1ncc(CO[P](O)
    (O)=O)c(C=N[CH]2[CH](O)[CH](O)O[CH](CO[P
    ](O)(O)=O)[CH]2O)c1O; Cc1ncc(CO[P](O)(O)
    =O)c(C=N[C@@H]2[C@@H](O)[C@@H](O)O[C@H](
    CO[P](O)(O)=O)[C@H]2O)c1O; O=P(O)(O)OCc1
    cnc(c(O)c1/C=N/C2C(O)C(OC(O)C2O)COP(=O)(
    O)O)C    		 3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-alpha-D-gluco pyranose;
    3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-alpha-D-gluco se;
    3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-D-glucose;
    3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-glucose
    30499
    O1H
    CHEMBL4467828    		 2 C24 H15 Cl N8 InChI=1S/C24H15ClN8/c25-2
    0-9-18(22-7-8-28-32(22)14
    -16-3-1-15(12-26)2-4-16)1
    0-23-24(20)30-31-33(23)19
    -6-5-17-13-27-29-21(17)11
    -19/h1-11,13H,14H2,(H,27,
    29);
    WHTYOOSKWPNGMT-UHFFFAOYSA-N    		 Clc1cc(cc2n(nnc12)c3ccc4cn[nH]c4c3)c5ccn
    n5Cc6ccc(cc6)C#N; c1cc(ccc1Cn2c(ccn2)c3c
    c4c(c(c3)Cl)nnn4c5ccc6cn[nH]c6c5)C#N    		 4-[[5-[7-chloranyl-3-(1~{H}-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzenecarbonitrile
    30500
    O1I    		 1 C15 H15 Cl N2 O2 InChI=1S/C15H15ClN2O2/c1-
    10-5-6-17-8-14(10)18-15(2
    0)13(9-19)11-3-2-4-12(16)
    7-11/h2-8,13,19H,9H2,1H3,
    (H,18,20)/t13-/m1/s1;
    YUJIYWCEKJSKBQ-CYBMUJFWSA-N    		 O=C(Nc1cnccc1C)C(CO)c1cccc(Cl)c1; Cc1ccn
    cc1NC(=O)C(CO)c2cccc(c2)Cl; Cc1ccncc1NC(
    =O)[C@H](CO)c2cccc(c2)Cl; Cc1ccncc1NC(=O
    )[C@H](CO)c2cccc(Cl)c2; Cc1ccncc1NC(=O)[
    CH](CO)c2cccc(Cl)c2    		 (2S)-2-(3-chlorophenyl)-3-hydroxy-N-(4-methylpyridin-3-yl)propanamide
    30501
    O1J
    CHEMBL3247413
    ZINC000000396091    		 3 C9 H10 O3 InChI=1S/C9H10O3/c10-9(11
    )7-12-6-8-4-2-1-3-5-8/h1-
    5H,6-7H2,(H,10,11);
    GRZHHTYDZVRPIC-UHFFFAOYSA-N    		 OC(=O)COCc1ccccc1; c1ccc(cc1)COCC(=O)O;
    c1ccccc1COCC(=O)O    		 (benzyloxy)acetic acid
    30502
    O1K
    CHEMBL5191167    		 2 C10 H5 Cl2 N5 InChI=1S/C10H5Cl2N5/c11-6
    -3-14-10(12)16-9(6)17-2-1
    -7-8(17)4-13-5-15-7/h1-5H;
    MZVKJKCCHKCFTH-UHFFFAOYSA-N    		 Clc1ncc(Cl)c(n1)n2ccc3ncncc23; c1cn(c2c1
    ncnc2)c3c(cnc(n3)Cl)Cl; Clc1cnc(Cl)nc1n1
    ccc2ncncc21    		 (5M)-5-(2,5-dichloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine
    30503
    O1L
    CHEMBL1587152
    ZINC000013122823    		 2 C21 H17 Cl2 N O2 InChI=1S/C21H17Cl2NO2/c22
    -17-10-9-16(19(23)13-17)1
    4-24-12-11-20(25)18(21(24
    )26)8-4-7-15-5-2-1-3-6-15
    /h1-7,9-13,25H,8,14H2/b7-
    4+;
    WFRAUCNBSDLATB-QPJJXVBHSA-N    		 Clc1ccc(CN2C=CC(O)=C(C/C=C/c3ccccc3)C2=O
    )c(Cl)c1; c1ccc(cc1)/C=C/CC2=C(C=CN(C2=O
    )Cc3ccc(cc3Cl)Cl)O; OC1=C(CC=Cc2ccccc2)C
    (=O)N(Cc3ccc(Cl)cc3Cl)C=C1; OC1=C(C\C=C\
    c2ccccc2)C(=O)N(Cc3ccc(Cl)cc3Cl)C=C1; c1
    ccc(cc1)C=CCC2=C(C=CN(C2=O)Cc3ccc(cc3Cl)
    Cl)O    		 1-[(2,4-dichlorophenyl)methyl]-4-hydroxy-3-[(2E)-3-phenylprop-2-en-1-yl]pyridin-2(1H)-one
    30504
    O1M
    ZINC000000386756    		 14 C11 H14 F N3 O InChI=1S/C11H14FN3O/c12-9
    -1-3-10(4-2-9)14-5-7-15(8
    -6-14)11(13)16/h1-4H,5-8H
    2,(H2,13,16);
    XARVCWHXIZRCGB-UHFFFAOYSA-N    		 N2(C(N)=O)CCN(c1ccc(cc1)F)CC2; c1cc(ccc1
    N2CCN(CC2)C(=O)N)F; NC(=O)N1CCN(CC1)c2cc
    c(F)cc2    		 4-(4-fluorophenyl)piperazine-1-carboxamide
    30505
    O1N    		 2 C19 H20 Cl2 N2 Os InChI=1S/C10H14.C9H10N2.2
    ClH.Os/c1-8(2)10-6-4-9(3)
    5-7-10;1-10-7-11(2)9-6-4-
    3-5-8(9)10;;;/h4-8H,1-3H3
    ;3-6H,1-2H3;2*1H;/q;;;;+2
    /p-2;
    HTBSTFDYMNQUHX-UHFFFAOYSA-L    		 CC(C)[C@@]12CC[C@@](C)(CC1)[Os]2(Cl)(Cl)
    c3n(C)c4ccccc4[n]3C; CC(C)C12[C]3[Os]145
    6([C]3C4([C]5[C]62)C)(C7=[N](c8ccccc8N7C
    )C)(Cl)Cl; CC(C)[C]12CC[C](C)(CC1)[Os]2(
    Cl)(Cl)c3n(C)c4ccccc4[n]3C    		 dichlorido(1,3-dimethylbenzimidazol-2-ylidene)(eta6-p-cymene)osmium(II)
    30506
    O1O    		 1 C21 H19 F3 N2 O7 S InChI=1S/C21H19F3N2O7S/c1
    -10-11(19(30)17-12(27)5-4
    -6-13(17)28)7-8-14(34(3,3
    2)33)18(10)26-16(29)9-15(
    21(22,23)24)25(2)20(26)31
    /h7-9,27H,4-6H2,1-3H3;
    NTLFNUWOCZJCOH-UHFFFAOYSA-N    		 Cc1c(ccc(c1N2C(=O)C=C(N(C2=O)C)C(F)(F)F)
    S(=O)(=O)C)C(=O)C3=C(CCCC3=O)O; CN1C(=O)
    N(C(=O)C=C1C(F)(F)F)c2c(C)c(ccc2[S](C)(=
    O)=O)C(=O)C3=C(O)CCCC3=O    		 1-methyl-3-[2-methyl-6-methylsulfonyl-3-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
    30507
    O1Q
    CHEMBL4592018    		 2 C23 H16 Cl N7 InChI=1S/C23H16ClN7/c1-14
    -3-2-4-17(9-14)30-21(7-8-
    26-30)16-10-19(24)23-22(1
    1-16)31(29-28-23)18-6-5-1
    5-13-25-27-20(15)12-18/h2
    -13H,1H3,(H,25,27);
    CSVTXOXVXICQEG-UHFFFAOYSA-N    		 Cc1cccc(c1)n2c(ccn2)c3cc4c(c(c3)Cl)nnn4c
    5ccc6cn[nH]c6c5; Cc1cccc(c1)n2nccc2c3cc(
    Cl)c4nnn(c5ccc6cn[nH]c6c5)c4c3    		 4-chloranyl-1-(1~{H}-indazol-6-yl)-6-[2-(3-methylphenyl)pyrazol-3-yl]benzotriazole
    30508
    O1R
    CHEMBL5184056    		 2 C12 H6 Cl N5 InChI=1S/C12H6ClN5/c13-11
    -2-1-8(5-14)12(17-11)18-4
    -3-9-10(18)6-15-7-16-9/h1
    -4,6-7H;
    AFZXKZNWMHCMPD-UHFFFAOYSA-N    		 c1cc(nc(c1C#N)n2ccc3c2cncn3)Cl; N#Cc1ccc
    (Cl)nc1n1ccc2ncncc21; Clc1ccc(C#N)c(n1)n
    2ccc3ncncc23    		 (2M)-6-chloro-2-(5H-pyrrolo[3,2-d]pyrimidin-5-yl)pyridine-3-carbonitrile
    30509
    O1S
    CHEMBL4083927    		 2 C15 H17 N5 O S InChI=1S/C15H17N5OS/c1-9-
    10(7-16-19-9)12-6-11-14(2
    2-12)15(21)18-13(17-11)8-
    20-4-2-3-5-20/h6-7H,2-5,8
    H2,1H3,(H,16,19)(H,17,18,
    21);
    MUYIKPWUBQUQAV-UHFFFAOYSA-N    		 Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)CN4CC
    CC4; Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)CN4C
    CCC4; n1c(c(cn1)c2sc4c(c2)N=C(CN3CCCC3)N
    C4=O)C    		 6-(5-methyl-1H-pyrazol-4-yl)-2-[(pyrrolidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one
    30510
    O1T
    CHEMBL4761506    		 1 C20 H24 Cl F N4 O9 P2 InChI=1S/C20H24ClFN4O9P2/
    c1-10(11-2-4-12(22)5-3-11
    )24-14-6-16(21)25-19-13(1
    4)7-23-26(19)20-18(28)17(
    27)15(35-20)8-34-37(32,33
    )9-36(29,30)31/h2-7,10,15
    ,17-18,20,27-28H,8-9H2,1H
    3,(H,24,25)(H,32,33)(H2,2
    9,30,31)/t10-,15+,17+,18+
    ,20+/m0/s1;
    ZOJVDXWVVGFWSE-KCVUFLITSA-N    		 C[C@H](Nc1cc(Cl)nc2n(ncc12)[C@@H]3O[C@H]
    (CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]
    3O)c4ccc(F)cc4; C[CH](Nc1cc(Cl)nc2n(ncc1
    2)[CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[C
    H](O)[CH]3O)c4ccc(F)cc4; CC(c1ccc(cc1)F)
    Nc2cc(nc3c2cnn3C4C(C(C(O4)COP(=O)(CP(=O)
    (O)O)O)O)O)Cl; C[C@@H](c1ccc(cc1)F)Nc2cc
    (nc3c2cnn3[C@H]4[C@@H]([C@@H]([C@H](O4)C
    OP(=O)(CP(=O)(O)O)O)O)O)Cl    		 [[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
    30511
    O1U
    ZINC000100781326    		 8 C40 H54 O4 InChI=1S/C40H54O4/c1-28(1
    7-13-18-30(3)21-22-35-32(
    5)23-33(41)25-38(35,6)7)1
    5-11-12-16-29(2)19-14-20-
    31(4)36(43)24-37(44)40(10
    )27-34(42)26-39(40,8)9/h1
    1-20,24,33-34,41-43H,23,2
    5-27H2,1-10H3/b12-11+,17-
    13+,19-14+,28-15+,29-16+,
    30-18+,31-20+,36-24-/t33-
    ,34+,40+/m1/s1;
    WSLGBPCJDUQFND-BBPSKTQQSA-N    		 CC(=CC=CC=C(C)C=CC=C(C)C(O)=CC(=O)[C]1(C
    )C[CH](O)CC1(C)C)C=CC=C(C)C#CC2=C(C)C[CH
    ](O)CC2(C)C; CC(=C/C=C/C=C(C)/C=C/C=C(C)
    /C(O)=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)\
    C=C\C=C(C)\C#CC2=C(C)C[C@@H](O)CC2(C)C;
    CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=
    C(C)C=CC=C(C)C(=CC(=O)C2(CC(CC2(C)C)O)C)
    O)C)C; CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=
    C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=C/
    C(=O)[C@@]2(C[C@H](CC2(C)C)O)C)/O)/C)/C    		 (2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-4,8,13,17-tetramethyl-3-oxidanyl-19-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]-1-[(1~{R},4~{S})-1,2,2-trimethyl-4-oxidanyl-cyclopentyl]nonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one;
    mytiloxanthin
    30512
    O1V
    CHEMBL4297644
    DB16330    		 4 C17 H19 N5 O S InChI=1S/C17H19N5OS/c1-9-
    11(8-18-21-9)14-7-12-15(2
    4-14)17(23)20-16(19-12)13
    -6-10-2-4-22(13)5-3-10/h7
    -8,10,13H,2-6H2,1H3,(H,18
    ,21)(H,19,20,23)/t13-/m0/
    s1;
    XGVXKJKTISMIOW-ZDUSSCGKSA-N    		 Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)[C@@H
    ]4CC5CCN4CC5; Cc1[nH]ncc1c2sc3C(=O)NC(=N
    c3c2)[C@@H]4CC5CCN4CC5; Cc1c(cn[nH]1)c2c
    c3c(s2)C(=O)NC(=N3)C4CC5CCN4CC5; Cc1[nH]
    ncc1c2sc3C(=O)NC(=Nc3c2)[CH]4CC5CCN4CC5;
    n1c(c(cn1)c2sc3c(c2)N=C(NC3=O)C5CC4CCN5
    CC4)C    		 2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4(3H)-one
    30513
    O1W
    CHEMBL3967609    		 1 C24 H33 N9 O2 InChI=1S/C24H33N9O2/c1-14
    (2)26-22-24-30-29-17(5)32
    (24)11-19(27-22)23-28-18-
    10-25-21(31-7-8-35-13-15(
    31)3)9-20(18)33(23)16(4)1
    2-34-6/h9-11,14-16H,7-8,1
    2-13H2,1-6H3,(H,26,27)/t1
    5-,16-/m0/s1;
    JZCZJRBLMNHFSU-HOTGVXAUSA-N    		 Cc1nnc2n1cc(nc2NC(C)C)c3nc4cnc(cc4n3C(C)
    COC)N5CCOCC5C; COC[CH](C)n1c2cc(ncc2nc1c
    3cn4c(C)nnc4c(NC(C)C)n3)N5CCOC[CH]5C; Cc
    1nnc2n1cc(nc2NC(C)C)c3nc4cnc(cc4n3[C@@H]
    (C)COC)N5CCOC[C@@H]5C; COC[C@H](C)n1c2cc
    (ncc2nc1c3cn4c(C)nnc4c(NC(C)C)n3)N5CCOC[
    C@@H]5C    		 6-[1-[(2~{S})-1-methoxypropan-2-yl]-6-[(3~{S})-3-methylmorpholin-4-yl]imidazo[4,5-c]pyridin-2-yl]-3-methyl-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
    30514
    O1X    		 1 C10 H12 F2 N2 O2 InChI=1S/C10H12F2N2O2/c1-
    6-3-4-13-5-8(6)14-9(15)7(
    2)16-10(11)12/h3-5,7,10H,
    1-2H3,(H,14,15)/t7-/m0/s1;
    XVSORZZOZIKMAO-ZETCQYMHSA-N    		 Cc1ccncc1NC(=O)C(C)OC(F)F; O=C(Nc1cnccc1
    C)C(C)OC(F)F; C[CH](OC(F)F)C(=O)Nc1cnccc
    1C; C[C@H](OC(F)F)C(=O)Nc1cnccc1C; Cc1cc
    ncc1NC(=O)[C@H](C)OC(F)F    		 (2S)-2-(difluoromethoxy)-N-(4-methylpyridin-3-yl)propanamide
    30515
    O1Y    		 3 C22 H24 Cl2 N8 O5 InChI=1S/C22H24Cl2N8O5/c1
    -5-17(34)27-12-10-32(6-7-
    33)30-21(12)28-15-9-16(26
    -11-25-15)31(2)22(35)29-2
    0-18(23)13(36-3)8-14(37-4
    )19(20)24/h5,8-11,33H,1,6
    -7H2,2-4H3,(H,27,34)(H,29
    ,35)(H,25,26,28,30);
    HSSHOHYWEFZQKI-UHFFFAOYSA-N    		 CN(c1cc(ncn1)Nc2c(cn(n2)CCO)NC(=O)C=C)C(
    =O)Nc3c(c(cc(c3Cl)OC)OC)Cl; COc1cc(OC)c(
    Cl)c(NC(=O)N(C)c2cc(Nc3nn(CCO)cc3NC(=O)C
    =C)ncn2)c1Cl; c3(c(c(NC(N(c2cc(Nc1c(NC(/
    C=C)=O)cn(CCO)n1)ncn2)C)=O)c(Cl)c(c3)OC)
    Cl)OC    		 N-{3-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-1-(2-hydroxyethyl)-1H-pyrazol-4-yl}prop-2-enamide
    30516
    O1Z
    ZINC000095920920    		 1 C20 H21 N3 O S InChI=1S/C20H21N3OS/c21-1
    9-18(25-20(23-19)22-16-8-
    2-1-3-9-16)17(24)15-11-10
    -13-6-4-5-7-14(13)12-15/h
    4-7,10-12,16H,1-3,8-9,21H
    2,(H,22,23);
    SVWJDTLRFATPCQ-UHFFFAOYSA-N    		 O=C(c1sc(nc1N)NC2CCCCC2)c4cc3ccccc3cc4;
    c1ccc2cc(ccc2c1)C(=O)c3c(nc(s3)NC4CCCCC4
    )N; Nc1nc(NC2CCCCC2)sc1C(=O)c3ccc4ccccc4
    c3    		 [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](naphthalen-2-yl)methanone
    30517
    O2    		 0 O2 InChI=1/O2/c1-2;
    MYMOFIZGZYHOMD-UHFFFAOYAM    		 O=O OXYGEN MOLECULE
    30518
    O20
    CHEMBL5177043    		 1 C36 H46 Cl N3 O3 InChI=1S/C36H46ClN3O3/c1-
    23-9-8-10-30(37)29(23)22-
    39-16-13-25-19-26(11-12-2
    7(25)21-39)28-20-38-24(2)
    31(33(34(41)42)43-35(3,4)
    5)32(28)40-17-14-36(6,7)1
    5-18-40/h8-12,19-20,33H,1
    3-18,21-22H2,1-7H3,(H,41,
    42)/t33-/m0/s1;
    KETKYQCQNXUIQX-XIFFEERXSA-N    		 Cc1cccc(c1CN2CCc3cc(ccc3C2)c4cnc(c(c4N5C
    CC(CC5)(C)C)C(C(=O)O)OC(C)(C)C)C)Cl; Cc1
    cccc(Cl)c1CN2CCc3cc(ccc3C2)c4cnc(C)c([CH
    ](OC(C)(C)C)C(O)=O)c4N5CCC(C)(C)CC5; Cc1
    cccc(Cl)c1CN2CCc3cc(ccc3C2)c4cnc(C)c([C@
    H](OC(C)(C)C)C(O)=O)c4N5CCC(C)(C)CC5; Cc
    1cccc(c1CN2CCc3cc(ccc3C2)c4cnc(c(c4N5CCC
    (CC5)(C)C)[C@@H](C(=O)O)OC(C)(C)C)C)Cl;
    O=C(O)C(OC(C)(C)C)c1c(N2CCC(C)(C)CC2)c(c
    nc1C)c1ccc2CN(CCc2c1)Cc1c(C)cccc1Cl    		 (2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid
    30519
    O21
    CHEMBL3980461    		 2 C30 H36 Cl2 N8 O4 InChI=1S/C30H36Cl2N8O4/c1
    -5-26(41)36-21-10-7-6-9-2
    0(21)35-24-18-25(34-19-33
    -24)40(12-8-11-39-15-13-3
    8(2)14-16-39)30(42)37-29-
    27(31)22(43-3)17-23(44-4)
    28(29)32/h5-7,9-10,17-19H
    ,1,8,11-16H2,2-4H3,(H,36,
    41)(H,37,42)(H,33,34,35);
    QBUHMHIIROCODG-UHFFFAOYSA-N    		 COc1cc(OC)c(Cl)c(NC(=O)N(CCCN2CCN(C)CC2)
    c3cc(Nc4ccccc4NC(=O)C=C)ncn3)c1Cl; C(CN1
    CCN(C)CC1)CN(C(Nc2c(c(OC)cc(c2Cl)OC)Cl)=
    O)c3ncnc(c3)Nc4ccccc4NC(=O)\C=C; CN1CCN(
    CC1)CCCN(c2cc(ncn2)Nc3ccccc3NC(=O)C=C)C(
    =O)Nc4c(c(cc(c4Cl)OC)OC)Cl    		 N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
    30520
    O22
    CHEMBL2089254
    ZINC000084689621    		 1 C15 H15 N5 O2 InChI=1S/C15H15N5O2/c1-2-
    22-15-11(8-16)12(17)7-13(
    20-15)19-10-5-3-9(4-6-10)
    14(18)21/h3-7H,2H2,1H3,(H
    2,18,21)(H3,17,19,20);
    JUNWGTQNFTURHK-UHFFFAOYSA-N    		 CCOc1c(c(cc(n1)Nc2ccc(cc2)C(=O)N)N)C#N;
    CCOc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C#N; O=
    C(N)c1ccc(cc1)Nc2nc(OCC)c(C#N)c(c2)N    		 4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamide
    30521
    O23
    CHEMBL3410069
    ZINC000200237140    		 2 C21 H19 N5 O S InChI=1S/C21H19N5OS/c27-2
    1(25-16-7-8-16)15-5-3-14(
    4-6-15)18-13-24-20-19(22-
    9-10-26(18)20)23-12-17-2-
    1-11-28-17/h1-6,9-11,13,1
    6H,7-8,12H2,(H,22,23)(H,2
    5,27);
    YUHKXKGPLTYXSO-UHFFFAOYSA-N    		 c1cc(sc1)CNc2c3ncc(n3ccn2)c4ccc(cc4)C(=O
    )NC5CC5; O=C(NC1CC1)c2ccc(cc2)c3cnc4c(nc
    cn34)NCc5sccc5; O=C(NC1CC1)c2ccc(cc2)c3c
    nc4n3ccnc4NCc5sccc5    		 N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide
    30522
    O25
    CHEMBL1234887
    ZINC000058650638    		 1 C18 H22 F3 N5 O2 S InChI=1S/C18H22F3N5O2S/c1
    -2-23-7-10-8-26(25-15(10)
    18(19,20)21)9-13(27)24-17
    -14(16(22)28)11-5-3-4-6-1
    2(11)29-17/h8,23H,2-7,9H2
    ,1H3,(H2,22,28)(H,24,27);
    MEANENDBNRVQSP-UHFFFAOYSA-N    		 FC(F)(F)c1nn(cc1CNCC)CC(=O)Nc2sc3c(c2C(=
    O)N)CCCC3; CCNCc1cn(nc1C(F)(F)F)CC(=O)Nc
    2c(c3c(s2)CCCC3)C(=O)N; CCNCc1cn(CC(=O)N
    c2sc3CCCCc3c2C(N)=O)nc1C(F)(F)F    		 2-[({4-[(ethylamino)methyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
    30523
    O26
    CHEMBL1234888
    ZINC000058638862    		 1 C20 H29 N5 O2 S InChI=1S/C20H29N5O2S/c1-2
    0(2,3)17-12(9-22-4)10-25(
    24-17)11-15(26)23-19-16(1
    8(21)27)13-7-5-6-8-14(13)
    28-19/h10,22H,5-9,11H2,1-
    4H3,(H2,21,27)(H,23,26);
    ORJNBGRVTFLPLF-UHFFFAOYSA-N    		 O=C(c1c3c(sc1NC(=O)Cn2nc(c(c2)CNC)C(C)(C
    )C)CCCC3)N; CNCc1cn(CC(=O)Nc2sc3CCCCc3c2
    C(N)=O)nc1C(C)(C)C; CC(C)(C)c1c(cn(n1)CC
    (=O)Nc2c(c3c(s2)CCCC3)C(=O)N)CNC    		 2-[({3-tert-butyl-4-[(methylamino)methyl]-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
    30524
    O27
    CHEMBL1234889
    ZINC000058660649    		 1 C23 H28 F3 N5 O2 S InChI=1S/C23H28F3N5O2S/c2
    4-23(25,26)20-14-5-1-3-7-
    16(14)31(30-20)12-18(32)2
    9-22-19(15-6-2-4-8-17(15)
    34-22)21(33)28-13-9-10-27
    -11-13/h13,27H,1-12H2,(H,
    28,33)(H,29,32)/t13-/m1/s
    1;
    CFYCEUGQUDABFL-CYBMUJFWSA-N    		 C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=
    O)NC5CCNC5)C(F)(F)F)C1; C1CCc2c(c(nn2CC(
    =O)Nc3c(c4c(s3)CCCC4)C(=O)N[C@@H]5CCNC5)
    C(F)(F)F)C1; FC(F)(F)c1nn(c2c1CCCC2)CC(=
    O)Nc3sc5c(c3C(=O)NC4CCNC4)CCCC5; FC(F)(F
    )c1nn(CC(=O)Nc2sc3CCCCc3c2C(=O)N[CH]4CCN
    C4)c5CCCCc15; FC(F)(F)c1nn(CC(=O)Nc2sc3C
    CCCc3c2C(=O)N[C@@H]4CCNC4)c5CCCCc15    		 N-[(3R)-pyrrolidin-3-yl]-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
    30525
    O28
    CHEMBL1234890
    ZINC000000869801    		 1 C19 H21 F3 N4 O2 S InChI=1S/C19H21F3N4O2S/c2
    0-19(21,22)16-10-5-1-3-7-
    12(10)26(25-16)9-14(27)24
    -18-15(17(23)28)11-6-2-4-
    8-13(11)29-18/h1-9H2,(H2,
    23,28)(H,24,27);
    HEUYOAFFVFTPOW-UHFFFAOYSA-N    		 C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=
    O)N)C(F)(F)F)C1; FC(F)(F)c1nn(c2c1CCCC2)
    CC(=O)Nc3sc4c(c3C(=O)N)CCCC4; NC(=O)c1c(
    NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)sc4CCCCc1
    4    		 2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
    30526
    O29
    CHEMBL1234891
    ZINC000058660788    		 1 C23 H30 F3 N5 O2 S InChI=1S/C23H30F3N5O2S/c1
    -30(2)12-11-27-21(33)19-1
    5-8-4-6-10-17(15)34-22(19
    )28-18(32)13-31-16-9-5-3-
    7-14(16)20(29-31)23(24,25
    )26/h3-13H2,1-2H3,(H,27,3
    3)(H,28,32);
    UXUSFGHVYPKOKQ-UHFFFAOYSA-N    		 CN(C)CCNC(=O)c1c(NC(=O)Cn2nc(c3CCCCc23)C
    (F)(F)F)sc4CCCCc14; FC(F)(F)c1nn(c2c1CCC
    C2)CC(=O)Nc3sc4c(c3C(=O)NCCN(C)C)CCCC4;
    CN(C)CCNC(=O)c1c2c(sc1NC(=O)Cn3c4c(c(n3)
    C(F)(F)F)CCCC4)CCCC2    		 N-[2-(dimethylamino)ethyl]-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
    30527
    O2A
    CHEMBL4576940
    ZINC000076189815    		 17 C10 H10 N2 O InChI=1S/C10H10N2O/c1-11-
    10(13)8-4-2-3-7-5-6-12-9(
    7)8/h2-6,12H,1H3,(H,11,13
    );
    OKVUYVXDTGOYRU-UHFFFAOYSA-N    		 CNC(=O)c1cccc2cc[nH]c12; CNC(=O)c1cccc2c
    1[nH]cc2; N(C(c2cccc1ccnc12)=O)C    		 N-methyl-1H-indole-7-carboxamide
    30528
    O2B
    CHEMBL3959056    		 4 C28 H33 N9 O InChI=1S/C28H33N9O/c1-17(
    2)30-26-28-34-33-20(5)36(
    28)15-23(31-26)27-32-22-1
    4-29-25(35-11-12-38-16-18
    (35)3)13-24(22)37(27)19(4
    )21-9-7-6-8-10-21/h6-10,1
    3-15,17-19H,11-12,16H2,1-
    5H3,(H,30,31)/t18-,19-/m0
    /s1;
    PPMNCASBGOVBMV-OALUTQOASA-N    		 Cc1nnc2n1cc(nc2NC(C)C)c3nc4cnc(cc4n3[C@@
    H](C)c5ccccc5)N6CCOC[C@@H]6C; CC(C)Nc1nc
    (cn2c(C)nnc12)c3nc4cnc(cc4n3[CH](C)c5ccc
    cc5)N6CCOC[CH]6C; CC(C)Nc1nc(cn2c(C)nnc1
    2)c3nc4cnc(cc4n3[C@@H](C)c5ccccc5)N6CCOC
    [C@@H]6C; Cc1nnc2n1cc(nc2NC(C)C)c3nc4cnc
    (cc4n3C(C)c5ccccc5)N6CCOCC6C    		 3-methyl-6-[6-[(3~{S})-3-methylmorpholin-4-yl]-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
    30529
    O2C
    ZINC000031544446    		 0 C9 H14 N3 O7 P InChI=1S/C9H14N3O7P/c10-7
    -1-2-12(9(14)11-7)8-6(13)
    3-5(19-8)4-18-20(15,16)17
    /h1-2,5-6,8,13H,3-4H2,(H2
    ,10,11,14)(H2,15,16,17)/t
    5-,6+,8+/m0/s1;
    SCVBZIYRQRHLNC-SHYZEUOFSA-N    		 O=C1N=C(N)C=CN1C2OC(CC2O)COP(=O)(O)O; C1
    [C@H](O[C@H]([C@@H]1O)N2C=CC(=NC2=O)N)CO
    P(=O)(O)O; NC1=NC(=O)N(C=C1)[CH]2O[CH](C
    O[P](O)(O)=O)C[CH]2O; C1C(OC(C1O)N2C=CC(
    =NC2=O)N)COP(=O)(O)O; NC1=NC(=O)N(C=C1)[
    C@@H]2O[C@H](CO[P](O)(O)=O)C[C@H]2O    		 3'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    30530
    O2D
    ZINC000000859043    		 2 C10 H16 N4 O InChI=1S/C10H16N4O/c15-10
    (13-14-7-11-12-8-14)6-9-4
    -2-1-3-5-9/h7-9H,1-6H2,(H
    ,13,15);
    AOBWCUAFPHIXSM-UHFFFAOYSA-N    		 N(C(CC1CCCCC1)=O)n2cnnc2; c1nncn1NC(=O)C
    C2CCCCC2; O=C(CC1CCCCC1)Nn2cnnc2    		 2-cyclohexyl-N-(4H-1,2,4-triazol-4-yl)acetamide
    30531
    O2E    		 0 C25 H32 N4 O9 S InChI=1S/C25H32N4O9S/c1-1
    1-19(18(12(2)31)25(37)38-
    10-14(26)9-30)29-20(24(35
    )36)21(11)39-16-7-17(27-8
    -16)22(32)28-15-5-3-4-13(
    6-15)23(33)34/h3-6,9,11-1
    2,14,16-19,21,27,31H,7-8,
    10,26H2,1-2H3,(H,28,32)(H
    ,33,34)(H,35,36)/t11-,12-
    ,14+,16+,17+,18-,19-,21+/
    m1/s1;
    PARUKYQAUVQKHU-OKSCULGPSA-N    		 C[C@@H](O)[C@H]([C@@H]1N=C([C@@H](S[C@@H
    ]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@
    @H]1C)C(O)=O)C(=O)OC[C@@H](N)C=O; C[C@@H
    ]1[C@@H](N=C(C1S[C@H]2C[C@H](NC2)C(=O)Nc
    3cccc(c3)C(=O)O)C(=O)O)[C@@H]([C@@H](C)O
    )C(=O)OC[C@H](C=O)N; CC1C(C(=NC1C(C(C)O)
    C(=O)OCC(C=O)N)C(=O)O)SC2CC(NC2)C(=O)Nc3
    cccc(c3)C(=O)O; C[CH](O)[CH]([CH]1N=C([C
    H](S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=
    O)[CH]1C)C(O)=O)C(=O)OC[CH](N)C=O    		 (2~{S},3~{R})-2-[(2~{S},3~{R})-1-[(2~{R})-2-azanyl-3-oxidanylidene-propoxy]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
    30532
    O2F    		 1 C17 H27 N3 O5 S InChI=1S/C17H27N3O5S/c1-8
    -13(11(7-21)9(2)22)19-14(
    17(24)25)15(8)26-10-5-12(
    18-6-10)16(23)20(3)4/h7-1
    3,15,18,22H,5-6H2,1-4H3,(
    H,24,25)/t8-,9-,10+,11-,1
    2+,13-,15-/m1/s1;
    UUIYVKJXUXGPKB-UUDPXGIYSA-N    		 CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC2CC(NC2)
    C(=O)N(C)C; C[C@H]1[C@H](C(=N[C@H]1[C@H]
    (C=O)[C@@H](C)O)C(=O)O)S[C@H]2C[C@H](NC2
    )C(=O)N(C)C; C[C@@H](O)[C@@H](C=O)[C@@H]
    1N=C([C@H](S[C@@H]2CN[C@@H](C2)C(=O)N(C)
    C)[C@@H]1C)C(O)=O; C[CH](O)[CH](C=O)[CH]
    1N=C([CH](S[CH]2CN[CH](C2)C(=O)N(C)C)[CH
    ]1C)C(O)=O    		 (2S,3R,4R)-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2H-pyrrole-5-carboxylic acid;
    Meropenem, bound form
    30533
    O2G
    ZINC000058650640    		 0 C12 H18 N5 O7 P InChI=1S/C12H18N5O7P/c1-1
    6(2)12-14-10-9(11(19)15-1
    2)13-5-17(10)8-3-6(18)7(2
    4-8)4-23-25(20,21)22/h5-8
    ,18H,3-4H2,1-2H3,(H,14,15
    ,19)(H2,20,21,22)/t6-,7+,
    8+/m0/s1;
    CAVFKMBOCISJHQ-XLPZGREQSA-N    		 CN(C)C1=Nc2c(ncn2[C@H]3C[C@@H]([C@H](O3)
    COP(=O)(O)O)O)C(=O)N1; CN(C)C1=Nc2n(cnc2
    C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O
    )=O)O3; O=C1c2ncn(c2N=C(N(C)C)N1)C3OC(C(
    O)C3)COP(=O)(O)O; CN(C)C1=Nc2c(ncn2C3CC(
    C(O3)COP(=O)(O)O)O)C(=O)N1; CN(C)C1=Nc2n
    (cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(
    O)=O)O3    		 2'-DEOXY-N,N-DIMETHYL-5'-O-[OXIDO(OXO)PHOSPHONIO]GUANOSINE
    30534
    O2H    		 2 C31 H32 N4 O5 InChI=1S/C31H32N4O5/c1-6-
    7-30-35-24-11-8-19(14-23(
    24)31(2,3)40-30)34-29(36)
    17-26-28(38-5)16-21(18-33
    -26)39-27-12-13-32-25-15-
    20(37-4)9-10-22(25)27/h8-
    16,18H,6-7,17H2,1-5H3,(H,
    34,36);
    WBUHTZNBWYBTSN-UHFFFAOYSA-N    		 CCCC1=Nc2ccc(NC(=O)Cc3ncc(Oc4ccnc5cc(OC)
    ccc45)cc3OC)cc2C(C)(C)O1; CCCC1=Nc2ccc(c
    c2C(O1)(C)C)NC(=O)Cc3c(cc(cn3)Oc4ccnc5c4
    ccc(c5)OC)OC    		 ~{N}-(4,4-dimethyl-2-propyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
    30535
    O2I    		 0 C20 H13 F2 N3 O2 InChI=1S/C20H13F2N3O2/c1-
    25-18(7-6-12-2-4-13(11-23
    )5-3-12)24-17(20(25)27)10
    -14-8-15(21)19(26)16(22)9
    -14/h2-10,26H,1H3/b7-6+,1
    7-10-;
    LESKMMBFOZYPDE-SVHBSCFYSA-N    		 CN1C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C=Cc3c
    cc(cc3)C#N; CN1C(=N/C(=C\c2cc(c(c(c2)F)O
    )F)/C1=O)/C=C/c3ccc(cc3)C#N; CN1C(=O)C(=
    Cc2cc(F)c(O)c(F)c2)N=C1C=Cc3ccc(cc3)C#N;
    CN1C(=O)/C(=C/c2cc(F)c(O)c(F)c2)N=C1/C=
    C/c3ccc(cc3)C#N    		 4-[(~{E})-2-[(4~{Z})-4-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-1-methyl-5-oxidanylidene-imidazol-2-yl]ethenyl]benzenecarbonitrile
    30536
    O2J
    ZINC000078343210    		 1 C11 H16 N2 O2 InChI=1S/C11H16N2O2/c1-14
    -9-10-8-13(6-7-15-10)11-4
    -2-3-5-12-11/h2-5,10H,6-9
    H2,1H3/t10-/m1/s1;
    QTYSPYFVCIFIBZ-SNVBAGLBSA-N    		 COC[C@H]1CN(CCO1)c2ccccn2; N2(c1ccccn1)C
    COC(C2)COC; COCC1CN(CCO1)c2ccccn2; COC[C
    H]1CN(CCO1)c2ccccn2    		 (2R)-2-(methoxymethyl)-4-(pyridin-2-yl)morpholine
    30537
    O2K    		 2 C29 H30 N4 O5 InChI=1S/C29H30N4O5/c1-5-
    28(34)32-16-19-10-18(2)11
    -20(12-19)33-29(35)15-25-
    27(37-4)14-22(17-31-25)38
    -26-8-9-30-24-13-21(36-3)
    6-7-23(24)26/h6-14,17H,5,
    15-16H2,1-4H3,(H,32,34)(H
    ,33,35);
    MXZGKLMWAXAYIG-UHFFFAOYSA-N    		 CCC(=O)NCc1cc(cc(c1)NC(=O)Cc2c(cc(cn2)Oc
    3ccnc4c3ccc(c4)OC)OC)C; CCC(=O)NCc1cc(C)
    cc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)ccc34)cc2O
    C)c1    		 ~{N}-[[3-[2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanoylamino]-5-methyl-phenyl]methyl]propanamide
    30538
    O2L
    CHEMBL5177475    		 1 C17 H16 F4 N2 O4 S InChI=1S/C17H16F4N2O4S/c1
    -9(2)23(8-10-3-5-11(6-4-1
    0)17(24)22-25)28(26,27)13
    -7-12(18)14(19)16(21)15(1
    3)20/h3-7,9,25H,8H2,1-2H3
    ,(H,22,24);
    SJWJGLIJTRUXIZ-UHFFFAOYSA-N    		 CC(C)N(Cc1ccc(cc1)C(=O)NO)[S](=O)(=O)c2c
    c(F)c(F)c(F)c2F; Fc1c(F)c(F)c(F)cc1S(=O)
    (=O)N(Cc1ccc(cc1)C(=O)NO)C(C)C; CC(C)N(C
    c1ccc(cc1)C(=O)NO)S(=O)(=O)c2cc(c(c(c2F)
    F)F)F    		 N-hydroxy-4-{[(propan-2-yl)(2,3,4,5-tetrafluorobenzene-1-sulfonyl)amino]methyl}benzamide
    30539
    O2M
    CHEMBL4514793
    ZINC000044966995    		 2 C9 H10 N4 O S InChI=1S/C9H10N4OS/c1-6-5
    -15-8(12-6)4-10-9(14)7-2-
    3-11-13-7/h2-3,5H,4H2,1H3
    ,(H,10,14)(H,11,13);
    URRZFISTFWQMHO-UHFFFAOYSA-N    		 N(Cc1nc(C)cs1)C(=O)c2nncc2; Cc1csc(n1)CN
    C(=O)c2ccn[nH]2; Cc1csc(CNC(=O)c2[nH]ncc
    2)n1    		 N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide
    30540
    O2N
    CHEMBL3125908
    ZINC000098209252    		 4 C35 H34 N2 O7 InChI=1S/C35H34N2O7/c1-4-
    19-37(21-26-13-18-30-33(4
    4-22-43-30)31(26)35(39)40
    )20-25-7-5-6-8-29(25)34(3
    8)36-32(23-9-14-27(41-2)1
    5-10-23)24-11-16-28(42-3)
    17-12-24/h4-18,32H,1,19-2
    2H2,2-3H3,(H,36,38)(H,39,
    40);
    BHZUDEPAXPIUNZ-UHFFFAOYSA-N    		 COc1ccc(cc1)C(NC(=O)c2ccccc2CN(CC=C)Cc3c
    cc4OCOc4c3C(O)=O)c5ccc(OC)cc5; COc1ccc(c
    c1)C(c2ccc(cc2)OC)NC(=O)c3ccccc3CN(CC=C)
    Cc4ccc5c(c4C(=O)O)OCO5; O=C(NC(c1ccc(OC)
    cc1)c2ccc(OC)cc2)c3ccccc3CN(C/C=C)Cc4ccc
    5OCOc5c4C(=O)O    		 5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid
    30541
    O2O
    CHEMBL5186962
    ZINC000005174247    		 2 C21 H14 Cl N3 O4 InChI=1S/C21H14ClN3O4/c1-
    12-3-2-4-13(9-12)21-24-18
    -10-14(5-8-19(18)29-21)23
    -20(26)16-11-15(25(27)28)
    6-7-17(16)22/h2-11H,1H3,(
    H,23,26);
    FTQBNTYNRDNARK-UHFFFAOYSA-N    		 Cc1cccc(c1)c2nc3cc(ccc3o2)NC(=O)c4cc(ccc
    4Cl)[N+](=O)[O-]; Cc1cccc(c1)c2oc3ccc(NC
    (=O)c4cc(ccc4Cl)[N+]([O-])=O)cc3n2    		 2-chloranyl-~{N}-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
    30542
    O2P
    ZINC000000383776    		 1 C15 H15 N O2 InChI=1S/C15H15NO2/c1-10-
    7-8-13(14(17)9-10)16-15(1
    8)12-6-4-3-5-11(12)2/h3-9
    ,17H,1-2H3,(H,16,18);
    JAUMLWIGYIWUPO-UHFFFAOYSA-N    		 Cc1ccc(NC(=O)c2ccccc2C)c(O)c1; Cc1ccc(c(
    c1)O)NC(=O)c2ccccc2C; N(c1ccc(cc1O)C)C(=
    O)c2ccccc2C    		 N-(2-hydroxy-4-methylphenyl)-2-methylbenzamide
    30543
    O2Q
    CHEMBL4096426    		 1 C14 H13 F2 N5 InChI=1S/C14H13F2N5/c1-9-
    17-18-13-5-6-14(19-21(9)1
    3)20(2)8-10-3-4-11(15)12(
    16)7-10/h3-7H,8H2,1-2H3;
    IMVNQFXQGOBNKJ-UHFFFAOYSA-N    		 CN(Cc1ccc(F)c(F)c1)c2ccc3nnc(C)n3n2; Cc1
    nnc2n1nc(cc2)N(C)Cc3ccc(c(c3)F)F    		 ~{N}-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N},3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
    30544
    O2R    		 1 C18 H21 Cl N2 O2 InChI=1S/C18H21ClN2O2/c1-
    3-4-9-23-17-6-5-15(19)10-
    14(17)11-18(22)21-16-12-2
    0-8-7-13(16)2/h5-8,10,12H
    ,3-4,9,11H2,1-2H3,(H,21,2
    2);
    BNLQGZVZNCOJKF-UHFFFAOYSA-N    		 O=C(Nc1cnccc1C)Cc1cc(Cl)ccc1OCCCC; CCCCO
    c1ccc(cc1CC(=O)Nc2cnccc2C)Cl; CCCCOc1ccc
    (Cl)cc1CC(=O)Nc2cnccc2C    		 2-(2-butoxy-5-chlorophenyl)-N-(4-methylpyridin-3-yl)acetamide
    30545
    O2S    		 2 C8 H16 O2 S InChI=1S/C8H16O2S/c1-5(2)
    4-7(6(3)11)8(9)10/h5-7,11
    H,4H2,1-3H3,(H,9,10)/t6-,
    7-/m0/s1;
    SKKLDDQIMOJPLA-BQBZGAKWSA-N    		 C[C@@H]([C@H](CC(C)C)C(=O)O)S; CC(C)C[CH
    ]([CH](C)S)C(O)=O; CC(C)C[C@@H]([C@H](C)
    S)C(O)=O; CC(C)CC(C(C)S)C(=O)O    		 (2~{R})-4-methyl-2-[(1~{S})-1-sulfanylethyl]pentanoic acid
    30546
    O2T    		 2 C14 H20 N4 O11 P2 S InChI=1S/C14H20N4O11P2S/c
    1-7-10(3-4-28-31(26,27)29
    -30(23,24)25)32-12(14(21,
    22)13(19)20)18(7)6-9-5-16
    -8(2)17-11(9)15/h5,21-22H
    ,3-4,6H2,1-2H3,(H5-,15,16
    ,17,19,20,23,24,25,26,27);
    DVVUFOVKVOOQQB-UHFFFAOYSA-N    		 Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(
    [O-])=O)sc2C(O)(O)C(O)=O)c(N)n1; Cc1c(sc
    ([n+]1Cc2cnc(nc2N)C)C(C(=O)O)(O)O)CCOP(=
    O)(O)OP(=O)(O)[O-]    		 [2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-[1,1,2-tris(oxidanyl)-2-oxidanylidene-ethyl]-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] hydrogen phosphate
    30547
    O2U    		 1 C6 H7 N O5 InChI=1S/C6H7NO5/c8-4-1-3
    (2-5(9)10)6(11)7(4)12/h3,
    12H,1-2H2,(H,9,10)/t3-/m0
    /s1;
    SQPSXVPPAZXZCA-VKHMYHEASA-N    		 C1[C@H](C(=O)N(C1=O)O)CC(=O)O; O=C1C(CC(
    =O)O)CC(=O)N1O; C1C(C(=O)N(C1=O)O)CC(=O)
    O; ON1C(=O)C[C@@H](CC(O)=O)C1=O; ON1C(=O
    )C[CH](CC(O)=O)C1=O    		 [(3S)-1-hydroxy-2,5-dioxopyrrolidin-3-yl]acetic acid
    30548
    O2V
    ZINC000263621045    		 0 C8 H16 O2 S InChI=1S/C8H16O2S/c1-5(2)
    4-7(6(3)11)8(9)10/h5-7,11
    H,4H2,1-3H3,(H,9,10)/t6-,
    7-/m1/s1;
    SKKLDDQIMOJPLA-RNFRBKRXSA-N    		 C[C@H]([C@@H](CC(C)C)C(=O)O)S; O=C(O)C(C
    C(C)C)C(S)C; CC(C)C[CH]([CH](C)S)C(O)=O;
    CC(C)CC(C(C)S)C(=O)O; CC(C)C[C@H]([C@@H
    ](C)S)C(O)=O    		 (2S)-4-methyl-2-[(1R)-1-sulfanylethyl]pentanoic acid
    30549
    O2W    		 2 C20 H23 N3 O6 InChI=1S/C20H23N3O6/c1-28
    -14(24)10-29-19(27)22-20-
    8-6-11(7-9-20)15-16(20)18
    (26)23(17(15)25)13-4-2-12
    (21)3-5-13/h2-5,11,15-16H
    ,6-10,21H2,1H3,(H,22,27)/
    t11-,15-,16+,20-/m1/s1;
    PWUNEFYJETTWLK-KCQBUTHOSA-N    		 COC(=O)COC(=O)NC12CCC(CC1)[CH]3[CH]2C(=O
    )N(C3=O)c4ccc(N)cc4; O=C(OC)COC(=O)NC24C
    CC(C1C(=O)N(C(=O)C12)c3ccc(N)cc3)CC4; CO
    C(=O)COC(=O)NC12CCC(CC1)[C@@H]3[C@H]2C(=
    O)N(C3=O)c4ccc(cc4)N; COC(=O)COC(=O)NC12
    CCC(CC1)[C@@H]3[C@H]2C(=O)N(C3=O)c4ccc(N
    )cc4; COC(=O)COC(=O)NC12CCC(CC1)C3C2C(=O
    )N(C3=O)c4ccc(cc4)N    		 methyl ({[(3aR,4R,7R,7aR)-2-(4-aminophenyl)-1,3-dioxooctahydro-4H-4,7-ethanoisoindol-4-yl]carbamoyl}oxy)acetate
    30550
    O2X    		 1 C23 H31 Cl2 N3 O3 InChI=1S/C23H31Cl2N3O3/c2
    4-15-20(29)28-9-5-22(6-10
    -28)13-17(14-22)16-26-21(
    30)23(7-11-31-12-8-23)27-
    19-3-1-18(25)2-4-19/h1-4,
    17,27H,5-16H2,(H,26,30);
    KPSDEBOPURTRLW-UHFFFAOYSA-N    		 ClCC(=O)N1CCC2(CC1)CC(CNC(=O)C3(CCOCC3)N
    c4ccc(Cl)cc4)C2; c1cc(ccc1NC2(CCOCC2)C(=
    O)NCC3CC4(C3)CCN(CC4)C(=O)CCl)Cl    		 ~{N}-[[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]methyl]-4-[(4-chlorophenyl)amino]oxane-4-carboxamide
    30551
    O2Y    		 1 C8 H7 N O4 S InChI=1S/C8H7NO4S/c10-6(1
    1)4-14-5-2-1-3-9-7(5)8(12
    )13/h1-3H,4H2,(H,10,11)(H
    ,12,13);
    LQCDNBQBBOQQIK-UHFFFAOYSA-N    		 c1cc(c(nc1)C(=O)O)SCC(=O)O; O=C(CSc1c(nc
    cc1)C(=O)O)O; OC(=O)CSc1cccnc1C(O)=O    		 3-[(carboxymethyl)sulfanyl]pyridine-2-carboxylic acid;
    3-(carboxymethylthio)picolinic acid
    30552
    O2Z    		 0 C10 H16 N7 O7 P InChI=1S/C10H16N7O7P/c11-
    10-14-7(16-12)4-8(15-10)1
    7(2-13-4)9-6(19)5(18)3(24
    -9)1-23-25(20,21)22/h2-3,
    5-6,9,18-19H,1,12H2,(H2,2
    0,21,22)(H3,11,14,15,16)/
    t3-,5-,6-,9-/m1/s1;
    QHLBVSKMFFHOCN-UUOKFMHZSA-N    		 NNc1nc(N)nc2n(cnc12)[CH]3O[CH](CO[P](O)(
    O)=O)[CH](O)[CH]3O; NNc1nc(N)nc2n(cnc12)
    [C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@
    H]3O; c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]
    ([C@H](O3)COP(=O)(O)O)O)O)N)NN; c1nc2c(n
    c(nc2n1C3C(C(C(O3)COP(=O)(O)O)O)O)N)NN    		 [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-diazanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxyphosphinic acid
    30553
    O30
    CHEMBL1234894
    ZINC000058638867    		 1 C22 H28 F3 N5 O2 S InChI=1S/C22H28F3N5O2S/c2
    3-22(24,25)19-13-6-1-3-8-
    15(13)30(29-19)12-17(31)2
    8-21-18(20(32)27-11-5-10-
    26)14-7-2-4-9-16(14)33-21
    /h1-12,26H2,(H,27,32)(H,2
    8,31);
    PLZLSUZBJUOGBC-UHFFFAOYSA-N    		 C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=
    O)NCCCN)C(F)(F)F)C1; NCCCNC(=O)c1c(NC(=O
    )Cn2nc(c3CCCCc23)C(F)(F)F)sc4CCCCc14; FC
    (F)(F)c1nn(c2c1CCCC2)CC(=O)Nc3sc4c(c3C(=
    O)NCCCN)CCCC4    		 N-(3-aminopropyl)-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
    30554
    O31
    CHEMBL3545363
    DB13879
    ZINC000164528615    		 10 C38 H46 F4 N6 O9 S InChI=1S/C38H46F4N6O9S/c1
    -35(2,3)28-32(50)48-19-20
    (17-24(48)30(49)46-37(18-
    21(37)29(39)40)33(51)47-5
    8(53,54)36(4)14-15-36)56-
    31-27(43-22-9-5-6-10-23(2
    2)44-31)38(41,42)13-8-16-
    55-25-11-7-12-26(25)57-34
    (52)45-28/h5-6,8-10,13,20
    -21,24-26,28-29H,7,11-12,
    14-19H2,1-4H3,(H,45,52)(H
    ,46,49)(H,47,51)/b13-8+/t
    20-,21+,24+,25-,26-,28-,3
    7-/m1/s1;
    MLSQGNCUYAMAHD-ITNVBOSISA-N    		 C7(C(C(NS(C1(C)CC1)(=O)=O)=O)(NC(C3CC4Oc
    6c(C(C=CCOC2C(CCC2)OC(=O)NC(C(N3C4)=O)C(
    C)(C)C)(F)F)nc5ccccc5n6)=O)C7)C(F)F; CC(
    C)(C)[CH]1NC(=O)O[CH]2CCC[CH]2OCC=CC(F)(
    F)c3nc4ccccc4nc3O[CH]5C[CH]([N](C5)C1=O)
    C(=O)N[C]6(C[CH]6C(F)F)C(=O)N[S](=O)(=O)
    C7(C)CC7; CC1(CC1)S(=O)(=O)NC(=O)C2(CC2C
    (F)F)NC(=O)C3CC4CN3C(=O)C(NC(=O)OC5CCCC5
    OCC=CC(c6c(nc7ccccc7n6)O4)(F)F)C(C)(C)C;
    CC1(CC1)S(=O)(=O)NC(=O)[C@]2(C[C@H]2C(F
    )F)NC(=O)[C@@H]3C[C@@H]4CN3C(=O)[C@@H](N
    C(=O)O[C@@H]5CCC[C@H]5OC/C=C/C(c6c(nc7cc
    ccc7n6)O4)(F)F)C(C)(C)C; CC(C)(C)[C@@H]1
    NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c3n
    c4ccccc4nc3O[C@@H]5C[C@H]([N@](C5)C1=O)C
    (=O)N[C@@]6(C[C@H]6C(F)F)C(=O)N[S](=O)(=
    O)C7(C)CC7    		 (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclop ropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17, 3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide;
    glecaprevir
    30555
    O32    		 1 C22 H21 N5 O2 InChI=1S/C22H21N5O2/c1-13
    (17-10-22(28)24-11-17)29-
    20-9-16(8-19-18(20)4-3-7-
    23-19)15-5-6-21-26-25-14(
    2)27(21)12-15/h3-9,12-13,
    17H,10-11H2,1-2H3,(H,24,2
    8)/t13-,17-/m1/s1;
    SWYIYUTZOKDDCD-CXAGYDPISA-N    		 Cc1nnc2n1cc(cc2)c3cc4c(cccn4)c(c3)OC(C)C
    5CC(=O)NC5; Cc1nnc2n1cc(cc2)c3cc4c(cccn4
    )c(c3)O[C@H](C)[C@@H]5CC(=O)NC5; C[CH](O
    c1cc(cc2ncccc12)c3ccc4nnc(C)n4c3)[CH]5CN
    C(=O)C5; C[C@@H](Oc1cc(cc2ncccc12)c3ccc4
    nnc(C)n4c3)[C@H]5CNC(=O)C5    		 (4~{R})-4-[(1~{R})-1-[7-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
    30556
    O33
    CHEMBL440965
    ZINC000095614822    		 2 C40 H45 N5 O7 S2 InChI=1S/C40H45N5O7S2/c1-
    40(2)36(38(50)44-34-28-14
    -8-7-12-25(28)19-31(34)46
    )45(23-54-40)39(51)35(48)
    29(18-24-10-5-4-6-11-24)4
    3-37(49)30(22-53-3)42-33(
    47)21-52-32-15-9-13-26-20
    -41-17-16-27(26)32/h4-17,
    20,29-31,34-36,46,48H,18-
    19,21-23H2,1-3H3,(H,42,47
    )(H,43,49)(H,44,50)/t29-,
    30-,31+,34-,35-,36+/m0/s1;
    NLPSIHQYIUXYOW-SHJYOGRKSA-N    		 CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2cccc
    c2)NC(=O)[C@H](CSC)NC(=O)COc3cccc4c3ccnc
    4)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O)C; CSC[
    C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H]
    (Cc3ccccc3)[C@H](O)C(=O)N4CSC(C)(C)[C@H]
    4C(=O)N[C@@H]5[C@H](O)Cc6ccccc56; CSC[CH
    ](NC(=O)COc1cccc2cnccc12)C(=O)N[CH](Cc3c
    cccc3)[CH](O)C(=O)N4CSC(C)(C)[CH]4C(=O)N
    [CH]5[CH](O)Cc6ccccc56; O=C(NC2c1ccccc1C
    C2O)C6N(C(=O)C(O)C(NC(=O)C(NC(=O)COc4c3c
    cncc3ccc4)CSC)Cc5ccccc5)CSC6(C)C; CC1(C(
    N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)C(CSC)NC(
    =O)COc3cccc4c3ccnc4)O)C(=O)NC5c6ccccc6CC
    5O)C    		 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl- L-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide;
    KNI-10033
    30557
    O34
    ZINC000004102310    		 1 C21 H27 N3 O4 S3 InChI=1S/C21H27N3O4S3/c1-
    20(2,18-24-21(3,10-31-18)
    19(27)28)15(26)12-8-30-17
    (22-12)13-9-29-16(23-13)1
    1-6-4-5-7-14(11)25/h4-7,1
    2-13,15,17,22,25-26H,8-10
    H2,1-3H3,(H,27,28)/t12-,1
    3+,15+,17+,21+/m0/s1;
    JHYVWAMMAMCUIR-NIJJZIDKSA-N    		 CC(C)([CH](O)[CH]1CS[CH](N1)[CH]2CSC(=N2
    )c3ccccc3O)C4=N[C](C)(CS4)C(O)=O; C[C@@]
    1(CSC(=N1)C(C)(C)[C@@H]([C@@H]2CS[C@@H](
    N2)[C@H]3CSC(=N3)c4ccccc4O)O)C(=O)O; CC(
    C)([C@H](O)[C@@H]1CS[C@@H](N1)[C@H]2CSC(
    =N2)c3ccccc3O)C4=N[C@](C)(CS4)C(O)=O; N1
    =C(SCC1C2NC(CS2)C(O)C(C3=NC(CS3)(C(O)=O)
    C)(C)C)c4c(O)cccc4; CC1(CSC(=N1)C(C)(C)C
    (C2CSC(N2)C3CSC(=N3)c4ccccc4O)O)C(=O)O    		 yersiniabactin;
    (4S)-2-[(1S)-1-hydroxy-1-{(2R,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl}-2-met hylpropan-2-yl]-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
    30558
    O35    		 3 C28 H30 N4 O4 InChI=1S/C28H30N4O4/c1-18
    -10-19(17-32(2)3)12-20(11
    -18)31-28(33)15-25-27(35-
    5)14-22(16-30-25)36-26-8-
    9-29-24-13-21(34-4)6-7-23
    (24)26/h6-14,16H,15,17H2,
    1-5H3,(H,31,33);
    MALCRTBNJLPDJJ-UHFFFAOYSA-N    		 Cc1cc(cc(c1)NC(=O)Cc2c(cc(cn2)Oc3ccnc4c3
    ccc(c4)OC)OC)CN(C)C; COc1ccc2c(Oc3cnc(CC
    (=O)Nc4cc(C)cc(CN(C)C)c4)c(OC)c3)ccnc2c1    		 ~{N}-[3-[(dimethylamino)methyl]-5-methyl-phenyl]-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
    30559
    O36    		 1 C20 H18 N2 O5 InChI=1S/C20H18N2O5/c1-4-
    10-22-19(26)16-11(2)12(8-
    9-13(16)21(3)20(22)27)18(
    25)17-14(23)6-5-7-15(17)2
    4/h1,8-9,23H,5-7,10H2,2-3
    H3;
    ZSZZPZXYAPTIMN-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=O)N2C)CC#C)C(=O)C3=
    C(CCCC3=O)O; CN1C(=O)N(CC#C)C(=O)c2c(C)c
    (ccc12)C(=O)C3=C(O)CCCC3=O    		 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-prop-2-ynyl-quinazoline-2,4-dione
    30560
    O37    		 1 C29 H31 F N4 O2 InChI=1S/C29H31FN4O2/c1-4
    -33-28-24(19(3)32-34(28)2
    3-11-6-5-7-12-23)25(20-13
    -15-22(30)16-14-20)26(29(
    33)36)31-27(35)21-10-8-9-
    18(2)17-21/h5-6,8-10,13-1
    7,23,25-26H,4,7,11-12H2,1
    -3H3,(H,31,35)/t23-,25+,2
    6+/m1/s1;
    DRGYLPYZJGVISN-AFESJLNVSA-N    		 CCN1c2c(c(nn2C3CCC=CC3)C)C(C(C1=O)NC(=O)
    c4cccc(c4)C)c5ccc(cc5)F; CCN1c2c(c(nn2[C
    @H]3CCC=CC3)C)[C@@H]([C@@H](C1=O)NC(=O)c
    4cccc(c4)C)c5ccc(cc5)F; CCN1C(=O)[C@@H](
    NC(=O)c2cccc(C)c2)[C@@H](c3ccc(F)cc3)c4c
    (C)nn([C@H]5CCC=CC5)c14; CCN1C(=O)[CH](N
    C(=O)c2cccc(C)c2)[CH](c3ccc(F)cc3)c4c(C)
    nn([CH]5CCC=CC5)c14; N(C(c1cc(C)ccc1)=O)
    C2C(=O)N(CC)c4c(C2c3ccc(cc3)F)c(C)nn4C5C
    C=CCC5    		 N-[(4S,5S)-1-[(1S)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylbenzamide
    30561
    O38
    ZINC000148768957    		 3 C24 H25 N7 O InChI=1S/C24H25N7O/c1-31-
    16-18(15-27-31)21-9-8-20(
    13-22(21)32-12-11-25)28-2
    3-10-7-17(14-26)24(30-23)
    29-19-5-3-2-4-6-19/h7-10,
    13,15-16,19H,2-6,12H2,1H3
    ,(H2,28,29,30);
    OVHGMKGIRAADEL-UHFFFAOYSA-N    		 N#Cc2ccc(nc2NC1CCCCC1)Nc4cc(OCC#N)c(c3cn
    (nc3)C)cc4; Cn1cc(cn1)c2ccc(cc2OCC#N)Nc3
    ccc(c(n3)NC4CCCCC4)C#N; Cn1cc(cn1)c2ccc(
    Nc3ccc(C#N)c(NC4CCCCC4)n3)cc2OCC#N    		 6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile
    30562
    O39    		 1 C50 H40 Ir N6 O S InChI=1S/C20H20N4OS.2C15H
    10N.Ir/c25-20(8-11-26-15-
    17-4-3-9-21-12-17)24-14-1
    6-6-7-19(23-13-16)18-5-1-
    2-10-22-18;2*1-2-6-12(7-3
    -1)15-11-10-13-8-4-5-9-14
    (13)16-15;/h1-7,9-10,12-1
    3H,8,11,14-15H2,(H,24,25)
    ;2*1-6,8-11H;;
    PZEUMNNZEIBAQI-UHFFFAOYSA-N    		 O=C(NCc1ccc2c3ccccn3[Ir]34(c5ccccc5c5ccc
    6ccccc6n53)(c3ccccc3c3ccc5ccccc5n34)n2c1
    )CCSCc1cccnc1; c1ccc2c(c1)C=CC3=[N]2[Ir]
    45(c6c3cccc6)(c7ccccc7C8=[N]4c9ccccc9C=C
    8)[N]1=C(C=CC=C1)C1=[N]5C=C(C=C1)CNC(=O)
    CCSCc1cccnc1; O=C(CCSCc1cccnc1)NCc2ccc(n
    c2)c3ccccn3.[Ir](c4ccccc4c5ccc6ccccc6n5)
    c7ccccc7c8ccc9ccccc9n8    		 (N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium
    30563
    O3A
    ZINC000062112029    		 3 C12 H16 N2 O InChI=1S/C12H16N2O/c1-14(
    11-5-3-2-4-6-11)12(15)10-
    7-8-13-9-10/h2-6,10,13H,7
    -9H2,1H3/t10-/m0/s1;
    VZIWWLIHHFDZEO-JTQLQIEISA-N    		 CN(C(=O)[C@H]1CCNC1)c2ccccc2; CN(c1ccccc
    1)C(=O)[C@H]2CCNC2; CN(c1ccccc1)C(=O)C2C
    CNC2; CN(C(=O)[CH]1CCNC1)c2ccccc2; N(C(C
    1CCNC1)=O)(c2ccccc2)C    		 (3S)-N-methyl-N-phenylpyrrolidine-3-carboxamide
    30564
    O3B
    ZINC000169745616    		 1 C6 H8 B N O4 S InChI=1S/C6H8BNO4S/c8-13(
    11,12)6-3-1-5(2-4-6)7(9)1
    0/h1-4,9-10H,(H2,8,11,12);
    AKSXQPCIAOIJGP-UHFFFAOYSA-N    		 B(c1ccc(cc1)S(=O)(=O)N)(O)O; N[S](=O)(=O
    )c1ccc(cc1)B(O)O    		 (4-sulfamoylphenyl)boronic acid
    30565
    O3D
    ZINC000019851827    		 7 C9 H13 N O3 S InChI=1S/C9H13NO3S/c11-14
    (12)6-3-10(4-7-14)8-9-2-1
    -5-13-9/h1-2,5H,3-4,6-8H2;
    AEOGPIJVSQTAII-UHFFFAOYSA-N    		 c1cc(oc1)CN2CCS(=O)(=O)CC2; N1(CCS(CC1)(
    =O)=O)Cc2ccco2; O=[S]1(=O)CCN(CC1)Cc2occ
    c2    		 4-[(furan-2-yl)methyl]-1lambda~6~,4-thiazinane-1,1-dione
    30566
    O3E    		 1 C31 H28 N4 O5 InChI=1S/C31H28N4O5/c1-6-
    7-30-35-24-11-8-19(14-23(
    24)31(2,3)40-30)34-29(36)
    17-26-28(38-5)16-21(18-33
    -26)39-27-12-13-32-25-15-
    20(37-4)9-10-22(25)27/h8-
    16,18H,17H2,1-5H3,(H,34,3
    6);
    RBASQIFWXZMGHR-UHFFFAOYSA-N    		 CC#CC1=Nc2ccc(cc2C(O1)(C)C)NC(=O)Cc3c(cc
    (cn3)Oc4ccnc5c4ccc(c5)OC)OC; COc1ccc2c(O
    c3cnc(CC(=O)Nc4ccc5N=C(OC(C)(C)c5c4)C#CC
    )c(OC)c3)ccnc2c1    		 ~{N}-(4,4-dimethyl-2-prop-1-ynyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
    30567
    O3F    		 1 C23 H31 Cl2 N3 O3 InChI=1S/C23H31Cl2N3O3/c2
    4-15-20(29)26-16-17-13-22
    (14-17)5-9-28(10-6-22)21(
    30)23(7-11-31-12-8-23)27-
    19-3-1-18(25)2-4-19/h1-4,
    17,27H,5-16H2,(H,26,29);
    FBJDOMAUJAZZCZ-UHFFFAOYSA-N    		 c1cc(ccc1NC2(CCOCC2)C(=O)N3CCC4(CC3)CC(C
    4)CNC(=O)CCl)Cl; ClCC(=O)NCC1CC2(CCN(CC2
    )C(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C1    		 2-chloranyl-~{N}-[[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-7-azaspiro[3.5]nonan-2-yl]methyl]ethanamide
    30568
    O3G
    ZINC000000280823    		 8 C14 H14 F N InChI=1S/C14H14FN/c15-14-
    8-6-13(7-9-14)11-16-10-12
    -4-2-1-3-5-12/h1-9,16H,10
    -11H2;
    SXZSRGKJZKOZRP-UHFFFAOYSA-N    		 N(Cc1ccc(F)cc1)Cc2ccccc2; c1ccc(cc1)CNCc
    2ccc(cc2)F; Fc1ccc(CNCc2ccccc2)cc1    		 N-benzyl-1-(4-fluorophenyl)methanamine
    30569
    O3H
    CHEMBL4460557
    ZINC000086016300    		 2 C19 H21 N5 O S InChI=1S/C19H21N5OS/c25-1
    8-15-5-1-2-6-16(15)21-19(
    22-18)26-14-13-23-9-11-24
    (12-10-23)17-7-3-4-8-20-1
    7/h1-8H,9-14H2,(H,21,22,2
    5);
    AFXJUCILCGBUNX-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)NC(=N2)SCCN3CCN(CC3)c4cc
    ccn4; O=C1NC(=Nc2ccccc12)SCCN3CCN(CC3)c4
    ccccn4    		 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3~{H}-quinazolin-4-one
    30570
    O3I    		 1 C21 H17 Cl F2 N2 O InChI=1S/C21H17ClF2N2O/c1
    -12-5-6-25-11-18(12)26-19
    (27)9-14-7-15(10-16(22)8-
    14)17-4-3-13(2)20(23)21(1
    7)24/h3-8,10-11H,9H2,1-2H
    3,(H,26,27);
    KWOZOQHUQWBGBH-UHFFFAOYSA-N    		 Cc1ccc(c(c1F)F)c2cc(cc(c2)Cl)CC(=O)Nc3cn
    ccc3C; Cc1ccc(c(F)c1F)c2cc(Cl)cc(CC(=O)N
    c3cnccc3C)c2; O=C(Nc1cnccc1C)Cc1cc(cc(Cl
    )c1)c1ccc(C)c(F)c1F    		 2-[(1M)-5-chloro-2',3'-difluoro-4'-methyl[1,1'-biphenyl]-3-yl]-N-(4-methylpyridin-3-yl)acetamide
    30571
    O3J
    ZINC000019609142    		 9 C15 H22 N2 O InChI=1S/C15H22N2O/c1-14(
    18)17-12-10-16(11-13-17)9
    -5-8-15-6-3-2-4-7-15/h2-4
    ,6-7H,5,8-13H2,1H3;
    XQYKCRQRBYLELO-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)CCCc2ccccc2; N2(CCCc1ccc
    cc1)CCN(C(C)=O)CC2; CC(=O)N1CCN(CCCc2ccc
    cc2)CC1    		 1-[4-(3-phenylpropyl)piperazin-1-yl]ethan-1-one
    30572
    O3K    		 16 C12 H24 Br N O InChI=1S/C12H24BrNO/c1-2-
    3-4-5-6-7-8-9-10-14-12(15
    )11-13/h2-11H2,1H3,(H,14,
    15);
    RZTGBAJAVREPOB-UHFFFAOYSA-N    		 CCCCCCCCCCNC(=O)CBr 2-bromanyl-N-decyl-ethanamide;
    2-bromo-N-decyl acetamide (C10)
    30573
    O3L    		 1 C42 H36 Ir N6 O S InChI=1S/C20H20N4OS.2C11H
    8N.Ir/c25-20(8-11-26-15-1
    7-4-3-9-21-12-17)24-14-16
    -6-7-19(23-13-16)18-5-1-2
    -10-22-18;2*1-2-6-10(7-3-
    1)11-8-4-5-9-12-11;/h1-7,
    9-10,12-13H,8,11,14-15H2,
    (H,24,25);2*1-6,8-9H;;
    QMZANNRXXNOPDT-UHFFFAOYSA-N    		 c1ccc2c(c1)C3=[N]([Ir]245(c6ccccc6C7=[N]
    4C=CC=C7)[N]8=CC=CC=C8C9=CC=C(C=[N]59)CN
    C(=O)CCSCc1cccnc1)C=CC=C3; O=C(NCc1ccc2c
    3ccccn3[Ir]34(c5ccccc5c5ccccn53)(c3ccccc
    3c3ccccn34)n2c1)CCSCc1cccnc1; O=C(CCSCc1
    cccnc1)NCc2ccc(nc2)c3ccccn3.[Ir](c4ccccc
    4c5ccccn5)c6ccccc6c7ccccn7    		 (N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium
    30574
    O3M
    CHEMBL5307833
    ZINC000000238864    		 7 C16 H17 N O InChI=1S/C16H17NO/c18-16-
    7-5-13(6-8-16)11-17-10-9-
    14-3-1-2-4-15(14)12-17/h1
    -8,18H,9-12H2;
    INQGOEXXFRCTEG-UHFFFAOYSA-N    		 Oc1ccc(CN2CCc3ccccc3C2)cc1; c1ccc2c(c1)C
    CN(C2)Cc3ccc(cc3)O; C(N1CCc2c(C1)cccc2)c
    3ccc(cc3)O    		 4-[(3,4-dihydroisoquinolin-2(1H)-yl)methyl]phenol
    30575
    O3N
    ZINC000095616069    		 12 C31 H38 N2 O7 InChI=1S/C31H38N2O7/c1-2-
    16-33(18-22-10-6-7-11-25(
    22)30(36)32-17-21-8-4-3-5
    -9-21)19-23-12-14-26-29(2
    8(23)31(37)38)39-20-24(40
    -26)13-15-27(34)35/h2,6-7
    ,10-12,14,21,24H,1,3-5,8-
    9,13,15-20H2,(H,32,36)(H,
    34,35)(H,37,38)/t24-/m0/s
    1;
    NZBPOEFEMNTREQ-DEOSSOPVSA-N    		 C=CCN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(
    c3C(=O)O)OC[C@@H](O4)CCC(=O)O; OC(=O)CC[
    C@H]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)
    NCC4CCCCC4)c2C(O)=O; O=C(NCC1CCCCC1)c2cc
    ccc2CN(C/C=C)Cc4ccc3OC(COc3c4C(=O)O)CCC(
    =O)O; C=CCN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3
    ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O; OC(=O)CC
    [CH]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)
    NCC4CCCCC4)c2C(O)=O    		 (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    30576
    O3O    		 1 C21 H30 Cl2 N4 O2 InChI=1S/C21H30Cl2N4O2/c2
    2-15-19(28)25-10-5-16-6-1
    3-27(14-7-16)20(29)21(8-1
    1-24-12-9-21)26-18-3-1-17
    (23)2-4-18/h1-4,16,24,26H
    ,5-15H2,(H,25,28);
    WTZAOHLMAJAECI-UHFFFAOYSA-N    		 c1cc(ccc1NC2(CCNCC2)C(=O)N3CCC(CC3)CCNC(
    =O)CCl)Cl; ClCC(=O)NCCC1CCN(CC1)C(=O)C2(
    CCNCC2)Nc3ccc(Cl)cc3    		 2-chloranyl-~{N}-[2-[1-[4-[(4-chlorophenyl)amino]piperidin-4-yl]carbonylpiperidin-4-yl]ethyl]ethanamide
    30577
    O3P
    CHEMBL4463793    		 3 C17 H22 N4 O InChI=1S/C17H22N4O/c1-3-1
    7(22)20-15-6-4-5-13(9-15)
    16-11-19-10-14(16)12-21(2
    )8-7-18/h3-6,9-11,19H,1,7
    -8,12,18H2,2H3,(H,20,22);
    HVDMIAFOVVMNJF-UHFFFAOYSA-N    		 CN(CCN)Cc1c[nH]cc1c2cccc(NC(=O)C=C)c2; C
    (N)CN(C)Cc2cncc2c1cccc(c1)NC([C@H]=C)=O;
    CN(CCN)Cc1c[nH]cc1c2cccc(c2)NC(=O)C=C    		 N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]prop-2-enamide
    30578
    O3Q    		 1 C17 H19 N5 O3 InChI=1S/C17H19N5O3/c1-4-
    5-8-22-17(25)14-10(2)11(6
    -7-13(14)19-20-22)15(23)1
    2-9-18-21(3)16(12)24/h6-7
    ,9,18H,4-5,8H2,1-3H3;
    OUDFRWMYZRPLND-UHFFFAOYSA-N    		 CCCCN1C(=O)c2c(c(ccc2N=N1)C(=O)C3=CNN(C3
    =O)C)C; CCCCN1N=Nc2ccc(c(C)c2C1=O)C(=O)C
    3=CNN(C)C3=O    		 3-butyl-5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-1,2,3-benzotriazin-4-one
    30579
    O3R
    ZINC000022500667    		 1 C13 H13 Cl2 N3 O2 S InChI=1S/C13H13Cl2N3O2S/c
    1-18(8-9-2-4-11(14)12(15)
    6-9)13-5-3-10(7-17-13)21(
    16,19)20/h2-7H,8H2,1H3,(H
    2,16,19,20);
    UMTNBAIWJVAAGI-UHFFFAOYSA-N    		 CN(Cc1ccc(Cl)c(Cl)c1)c1ccc(cn1)S(N)(=O)=
    O; CN(Cc1ccc(c(c1)Cl)Cl)c2ccc(cn2)S(=O)(
    =O)N; CN(Cc1ccc(Cl)c(Cl)c1)c2ccc(cn2)[S]
    (N)(=O)=O    		 6-{[(3,4-dichlorophenyl)methyl](methyl)amino}pyridine-3-sulfonamide
    30580
    O3S
    CHEMBL4544587    		 1 C17 H24 N4 O InChI=1S/C17H24N4O/c1-3-1
    7(22)20-15-6-4-5-13(9-15)
    16-11-19-10-14(16)12-21(2
    )8-7-18/h4-6,9-11,19H,3,7
    -8,12,18H2,1-2H3,(H,20,22
    );
    ZXTYIIDDTFQCGV-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1)c2c[nH]cc2CN(C)CCN; CC
    C(=O)Nc1cc(ccc1)c2c(cnc2)CN(C)CCN    		 N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]propanamide
    30581
    O3T    		 1 C21 H26 Cl2 F2 N2 O3 InChI=1S/C21H26Cl2F2N2O3/
    c22-13-18(28)26-14-15-5-1
    1-27(12-6-15)19(29)20(7-9
    -21(24,25)10-8-20)30-17-3
    -1-16(23)2-4-17/h1-4,15H,
    5-14H2,(H,26,28);
    QAGCXBDXMLEBAL-UHFFFAOYSA-N    		 c1cc(ccc1OC2(CCC(CC2)(F)F)C(=O)N3CCC(CC3
    )CNC(=O)CCl)Cl; FC1(F)CCC(CC1)(Oc2ccc(Cl
    )cc2)C(=O)N3CCC(CC3)CNC(=O)CCl    		 2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)-4,4-bis(fluoranyl)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide
    30582
    O3U    		 1 C15 H18 N4 O S InChI=1S/C15H18N4OS/c1-10
    (20)18-13-11(8-16)15(6-4-
    3-5-7-15)12(9-17)14(19-13
    )21-2/h11H,3-7H2,1-2H3,(H
    ,18,19,20)/t11-/m1/s1;
    NZKPFLQQMFCJHQ-LLVKDONJSA-N    		 CSC1=C(C#N)C2(CCCCC2)[CH](C#N)C(=N1)NC(C
    )=O; CSC1=C(C#N)C2(CCCCC2)[C@H](C#N)C(=N
    1)NC(C)=O; CC(=O)NC1=NC(SC)=C(C#N)C2(CCC
    CC2)C1C#N; CC(=O)NC1=NC(=C(C2(C1C#N)CCCC
    C2)C#N)SC    		 N-[(1R)-1,5-dicyano-4-(methylsulfanyl)-3-azaspiro[5.5]undeca-2,4-dien-2-yl]acetamide
    30583
    O3V    		 34 C22 H19 N3 O2 S InChI=1S/C22H19N3O2S/c1-2
    2(2)11-14-17(15(26)12-22)
    18(16-9-6-10-28-16)19-20(
    23-14)24-25(21(19)27)13-7
    -4-3-5-8-13/h3-10,27H,11-
    12H2,1-2H3;
    UAVKPYTVCWRHPL-UHFFFAOYSA-N    		 c31nc5c(c(c1c(n(c2ccccc2)n3)O)c4cccs4)C(
    CC(C)(C5)C)=O; CC1(Cc2c(c(c3c(n2)nn(c3O)
    c4ccccc4)c5cccs5)C(=O)C1)C; CC1(C)CC(=O)
    c2c(C1)nc3nn(c(O)c3c2c4sccc4)c5ccccc5    		 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
    30584
    O3W    		 1 C10 H13 N O S InChI=1S/C10H13NOS/c1-11(
    7-8-13)10(12)9-5-3-2-4-6-
    9/h2-6,13H,7-8H2,1H3;
    YRFYBOKUPNHNTG-UHFFFAOYSA-N    		 CN(CCS)C(=O)c1ccccc1 ~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
    30585
    O3Y    		 6 C24 H20 Cl N3 O2 InChI=1S/C24H20ClN3O2/c1-
    24(2)12-17-20(18(29)13-24
    )19(15-10-6-7-11-16(15)25
    )21-22(26-17)27-28(23(21)
    30)14-8-4-3-5-9-14/h3-11,
    30H,12-13H2,1-2H3;
    RZRIAROHONSNNR-UHFFFAOYSA-N    		 CC1(Cc2c(c(c3c(n2)nn(c3O)c4ccccc4)c5cccc
    c5Cl)C(=O)C1)C; c24nc1CC(C)(C)CC(c1c(c2c
    (n(c3ccccc3)n4)O)c5c(Cl)cccc5)=O; CC1(C)
    CC(=O)c2c(C1)nc3nn(c(O)c3c2c4ccccc4Cl)c5
    ccccc5    		 4-(2-chlorophenyl)-3-hydroxy-7,7-dimethyl-2-phenyl-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
    30586
    O3Z    		 4 C11 H17 N2 O8 P InChI=1S/C11H17N2O8P/c1-6
    -10(15)8(3-13-9(4-14)11(1
    6)17)7(2-12-6)5-21-22(18,
    19)20/h2,9,13-15H,3-5H2,1
    H3,(H,16,17)(H2,18,19,20)
    /t9-/m1/s1;
    ODVKKQWXKRZJLG-SECBINFHSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CO)C(O)=O
    )c1O; Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CO)C(
    =O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H]
    (CO)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(CN[
    CH](CO)C(O)=O)c1O    		 (2~{R})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-propanoic acid
    30587
    O40
    ZINC000035872781    		 2 C23 H24 F3 N3 O5 InChI=1S/C23H24F3N3O5/c1-
    3-5-16-18(11-10-17-19(16)
    34-28-20(17)23(24,25)26)3
    3-13-4-12-29(2)22(32)27-1
    5-8-6-14(7-9-15)21(30)31/
    h6-11H,3-5,12-13H2,1-2H3,
    (H,27,32)(H,30,31);
    JBWDFALEPSJCLA-UHFFFAOYSA-N    		 CCCc1c(ccc2c1onc2C(F)(F)F)OCCCN(C)C(=O)N
    c3ccc(cc3)C(=O)O; CCCc1c(OCCCN(C)C(=O)Nc
    2ccc(cc2)C(O)=O)ccc3c1onc3C(F)(F)F; O=C(
    O)c1ccc(cc1)NC(=O)N(C)CCCOc3ccc2c(onc2C(
    F)(F)F)c3CCC    		 4-{[methyl(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)carbamoyl]amino}benzoic acid
    30588
    O41
    CHEMBL4461007
    ZINC000040497334    		 1 C13 H19 N3 O4 S InChI=1S/C13H19N3O4S/c1-2
    1(18,19)16-6-4-10(5-7-16)
    14-13(17)11-8-12(20-15-11
    )9-2-3-9/h8-10H,2-7H2,1H3
    ,(H,14,17);
    KHFWLXQEZOVIGK-UHFFFAOYSA-N    		 C[S](=O)(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3C
    C3; CS(=O)(=O)N1CCC(CC1)NC(=O)c2cc(on2)C
    3CC3; C1N(CCC(C1)NC(=O)c3cc(C2CC2)on3)S(
    C)(=O)=O    		 5-cyclopropyl-N-[1-(methylsulfonyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
    30589
    O42
    CHEMBL4643115    		 1 C18 H19 N3 O4 S InChI=1S/C18H19N3O4S/c19-
    26(24,25)16-8-6-15(7-9-16
    )18(23)21-12-10-20(11-13-
    21)17(22)14-4-2-1-3-5-14/
    h1-9H,10-13H2,(H2,19,24,2
    5);
    TXDAONSRHLRCLF-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)c3ccc(cc3)
    S(=O)(=O)N; N[S](=O)(=O)c1ccc(cc1)C(=O)N
    2CCN(CC2)C(=O)c3ccccc3    		 4-[4-(phenylcarbonyl)piperazin-1-yl]carbonylbenzenesulfonamide
    30590
    O43
    CHEMBL3410080
    ZINC000215991650    		 1 C28 H36 N6 O2 InChI=1S/C28H36N6O2/c35-2
    8(32-23-10-11-23)21-8-6-2
    0(7-9-21)25-18-30-27-24(2
    9-17-19-12-14-36-15-13-19
    )16-26(33-34(25)27)31-22-
    4-2-1-3-5-22/h6-9,16,18-1
    9,22-23,29H,1-5,10-15,17H
    2,(H,31,33)(H,32,35);
    ZOSFYOBMRYUXAN-UHFFFAOYSA-N    		 O=C(NC1CC1)c2ccc(cc2)c3cnc4n3nc(NC5CCCCC
    5)cc4NCC6CCOCC6; c1cc(ccc1c2cnc3n2nc(cc3
    NCC4CCOCC4)NC5CCCCC5)C(=O)NC6CC6; O=C(NC
    1CC1)c2ccc(cc2)c4cnc5c(NCC3CCOCC3)cc(nn4
    5)NC6CCCCC6    		 4-{6-(cyclohexylamino)-8-[(tetrahydro-2H-pyran-4-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}-N-cyclopropylbenzamide
    30591
    O44
    CHEMBL4855850
    ZINC000584905647    		 3 C25 H27 F N8 O3 S InChI=1S/C25H27FN8O3S/c1-
    2-9-27-24(35)21-15-22(29-
    23-14-20(31-32-23)18-5-6-
    18)30-25(28-21)34-12-10-3
    3(11-13-34)16-17-3-7-19(8
    -4-17)38(26,36)37/h1,3-4,
    7-8,14-15,18H,5-6,9-13,16
    H2,(H,27,35)(H2,28,29,30,
    31,32);
    ZBSPMOBILDLOCV-UHFFFAOYSA-N    		 O=S(=O)(c1ccc(cc1)CN2CCN(CC2)c3nc(C(NCC#
    C)=O)cc(n3)Nc4cc(nn4)C5CC5)F; C#CCNC(=O)
    c1cc(nc(n1)N2CCN(CC2)Cc3ccc(cc3)S(=O)(=O
    )F)Nc4cc(n[nH]4)C5CC5; F[S](=O)(=O)c1ccc
    (CN2CCN(CC2)c3nc(Nc4[nH]nc(c4)C5CC5)cc(n
    3)C(=O)NCC#C)cc1    		 4-[(4-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-6-[(prop-2-yn-1-yl)carbamoyl]pyrimidin-2-yl}piperazin-1-yl)methyl]benzene-1-sulfonyl fluoride
    30592
    O45    		 4 C6 H9 N O4 InChI=1S/C6H9NO4/c1-4(2)3
    -11-7-5(8)6(9)10/h1,3H2,2
    H3,(H,7,8)(H,9,10);
    GDURBQSLKIXQCN-UHFFFAOYSA-N    		 CC(=C)CONC(=O)C(O)=O; CC(=C)CONC(=O)C(=O
    )O    		 2-(2-methylprop-2-enoxyamino)-2-oxidanylidene-ethanoic acid
    30593
    O46
    ZINC000096003851    		 1 C19 H20 F N O3 InChI=1S/C19H20FNO3/c20-1
    6-5-2-4-15(13-16)19(7-9-2
    4-10-8-19)21-18(23)12-14-
    3-1-6-17(22)11-14/h1-6,11
    ,13,22H,7-10,12H2,(H,21,2
    3);
    UQVBMSYLQWGFOX-UHFFFAOYSA-N    		 c1cc(cc(c1)O)CC(=O)NC2(CCOCC2)c3cccc(c3)
    F; O=C(NC1(CCOCC1)c1cccc(F)c1)Cc1cccc(O)
    c1; Oc1cccc(CC(=O)NC2(CCOCC2)c3cccc(F)c3
    )c1    		 N-[4-(3-fluorophenyl)oxan-4-yl]-2-(3-hydroxyphenyl)acetamide
    30594
    O47    		 1 C18 H19 F3 N4 O InChI=1S/C18H19F3N4O/c1-4
    -5-14-9-15(24-16(10-22)23
    -14)11-6-12(17(26)25(2)3)
    8-13(7-11)18(19,20)21/h6-
    10,22H,4-5H2,1-3H3/b22-10
    +;
    FLPAOFVJMBOQGB-LSHDLFTRSA-N    		 [H]/N=C/c1nc(cc(n1)c2cc(cc(c2)C(F)(F)F)C
    (=O)N(C)C)CCC; CCCc1cc(nc(n1)C=N)c2cc(cc
    (c2)C(F)(F)F)C(=O)N(C)C; CCCc1cc(nc(C=N)
    n1)c2cc(cc(c2)C(F)(F)F)C(=O)N(C)C; FC(F)
    (F)c2cc(C(=O)N(C)C)cc(c1nc(nc(c1)CCC)C=[
    N@H])c2    		 3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dimethyl-5-(trifluoromethyl)benzamide
    30595
    O48
    CHEMBL153094
    ZINC000034718172    		 1 C10 H23 N O3 S InChI=1S/C10H23NO3S/c1-2-
    3-4-5-6-7-8-9-10-14-15(11
    ,12)13/h2-10H2,1H3,(H2,11
    ,12,13);
    JBKMRMOTMJVNML-UHFFFAOYSA-N    		 O=S(=O)(OCCCCCCCCCC)N; CCCCCCCCCCOS(=O)(
    =O)N; CCCCCCCCCCO[S](N)(=O)=O    		 decyl sulfamate;
    n-decyl sulfamate
    30596
    O49    		 1 C20 H26 Cl2 N2 O4 InChI=1S/C20H26Cl2N2O4/c2
    1-13-18(25)23-14-15-5-9-2
    4(10-6-15)19(26)20(7-11-2
    7-12-8-20)28-17-3-1-16(22
    )2-4-17/h1-4,15H,5-14H2,(
    H,23,25);
    BBKOLFVAMCDXBL-UHFFFAOYSA-N    		 ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCOCC2)Oc3cc
    c(Cl)cc3; c1cc(ccc1OC2(CCOCC2)C(=O)N3CCC
    (CC3)CNC(=O)CCl)Cl    		 2-chloranyl-~{N}-[[1-[4-(4-chloranylphenoxy)oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
    30597
    O4A
    ZINC000006805865    		 2 C21 H19 N3 O4 InChI=1S/C21H19N3O4/c1-13
    -2-4-17-16(8-13)21-14(12-
    28-17)10-22-24(21)11-20(2
    5)23-15-3-5-18-19(9-15)27
    -7-6-26-18/h2-5,8-10H,6-7
    ,11-12H2,1H3,(H,23,25);
    YHHIKABCYPQVLY-UHFFFAOYSA-N    		 Cc1ccc2OCc3cnn(CC(=O)Nc4ccc5OCCOc5c4)c3c
    2c1; Cc1ccc2c(c1)-c3c(cnn3CC(=O)Nc4ccc5c
    (c4)OCCO5)CO2; c32c1cc(C)ccc1OCc2cnn3CC(
    Nc5cc4OCCOc4cc5)=O    		 N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(8-methyl[1]benzopyrano[4,3-c]pyrazol-1(4H)-yl)acetamide
    30598
    O4B
    CHEMBL155204
    ZINC000003861356    		 119 C12 H24 O6 InChI=1S/C12H24O6/c1-2-14
    -5-6-16-9-10-18-12-11-17-
    8-7-15-4-3-13-1/h1-12H2;
    XEZNGIUYQVAUSS-UHFFFAOYSA-N    		 C1COCCOCCOCCOCCOCCO1; O1CCOCCOCCOCCOCCOC
    C1    		 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE
    30599
    O4C    		 1 C16 H17 N5 O3 InChI=1S/C16H17N5O3/c1-8(
    2)21-16(24)13-9(3)10(5-6-
    12(13)18-19-21)14(22)11-7
    -17-20(4)15(11)23/h5-8,17
    H,1-4H3;
    FOOUWGAVLDWNOL-UHFFFAOYSA-N    		 CC(C)N1N=Nc2ccc(c(C)c2C1=O)C(=O)C3=CNN(C
    )C3=O; Cc1c(ccc2c1C(=O)N(N=N2)C(C)C)C(=O
    )C3=CNN(C3=O)C    		 5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-3-propan-2-yl-1,2,3-benzotriazin-4-one
    30600
    O4D
    ZINC000020992666    		 2 C21 H28 N6 O2 InChI=1S/C21H28N6O2/c1-16
    -14-17(2)23-20-19(16)21(2
    6-8-3-4-9-26)24-27(20)15-
    18(28)22-6-5-7-25-10-12-2
    9-13-11-25/h3-4,8-9,14H,5
    -7,10-13,15H2,1-2H3,(H,22
    ,28);
    AZMBNAXBTVHIKQ-UHFFFAOYSA-N    		 c2(c3c(n(CC(NCCCN1CCOCC1)=O)n2)nc(cc3C)C
    )n4cccc4; Cc1cc(C)c2c(n1)n(CC(=O)NCCCN3C
    COCC3)nc2n4cccc4; Cc1cc(nc2c1c(nn2CC(=O)
    NCCCN3CCOCC3)n4cccc4)C    		 2-[4,6-dimethyl-3-(1H-pyrrol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(morpholin-4-yl)propyl]acetamide
    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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