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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 show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    2001 1O8
    CHEMBL3098771
    DB12316    		 1 C20 H22 O2 InChI=1S/C20H22O2/c1-15(7
    -5-8-16(2)14-20(21)22)13-
    18-11-6-10-17-9-3-4-12-19
    (17)18/h3-5,7-9,12-14H,6,
    10-11H2,1-2H3,(H,21,22)/b
    8-5+,15-7-,16-14+,18-13+;
    PPGNMFUMZSAZCW-VOYUZAMQSA-N    		 CC(/C=C/C=C(C)\C=C1/CCCc2ccccc12)=C\C(O)
    =O; CC(=CC(=O)O)C=CC=C(C)C=C1CCCc2c1cccc
    2; CC(C=CC=C(C)C=C1CCCc2ccccc12)=CC(O)=O
    ; O=C(O)\C=C(\C=C\C=C(/C=C2/c1ccccc1CCC2
    )C)C; C/C(=C\C(=O)O)/C=C/C=C(/C)\C=C\1/C
    CCc2c1cccc2    		 (2E,4E,6Z,8E)-8-(3,4-dihydronaphthalen-1(2H)-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid
    2002 1O9
    ZINC000034359142    		 2 C27 H32 N4 O3 S InChI=1S/C27H32N4O3S/c1-1
    7(2)14-27(25(33)34)15-20(
    21-16-28-10-11-29-21)22(2
    3-30-12-13-35-23)31(27)24
    (32)18-6-8-19(9-7-18)26(3
    ,4)5/h6-13,16-17,20,22H,1
    4-15H2,1-5H3,(H,33,34)/t2
    0-,22-,27+/m1/s1;
    ZQOLMKRLEPUUFO-NTOOTBGVSA-N    		 O=C(O)C4(N(C(=O)c1ccc(cc1)C(C)(C)C)C(c2n
    ccs2)C(c3nccnc3)C4)CC(C)C; CC(C)CC1(CC(C
    (N1C(=O)c2ccc(cc2)C(C)(C)C)c3nccs3)c4cnc
    cn4)C(=O)O; CC(C)C[C@]1(C[C@@H]([C@@H](N
    1C(=O)c2ccc(cc2)C(C)(C)C)c3nccs3)c4cnccn
    4)C(=O)O; CC(C)C[C]1(C[CH]([CH](N1C(=O)c
    2ccc(cc2)C(C)(C)C)c3sccn3)c4cnccn4)C(O)=
    O; CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2c
    cc(cc2)C(C)(C)C)c3sccn3)c4cnccn4)C(O)=O    		 (4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)-L-proline
    2003 1OA
    CHEMBL2387466
    ZINC000020855409    		 1 C18 H18 F N5 O2 InChI=1S/C18H18FN5O2/c19-
    12-1-3-13(4-2-12)22-18(26
    )14-10-21-24-16(25)9-15(2
    3-17(14)24)11-5-7-20-8-6-
    11/h1-4,9-11,20,25H,5-8H2
    ,(H,22,26);
    SBDJADVTLNKDBC-UHFFFAOYSA-N    		 Oc1cc(nc2n1ncc2C(=O)Nc3ccc(F)cc3)C4CCNCC
    4; Fc1ccc(cc1)NC(=O)c2c3nc(cc(O)n3nc2)C4
    CCNCC4; c1cc(ccc1NC(=O)c2cnn3c2nc(cc3O)C
    4CCNCC4)F    		 N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
    2004 1OB
    CHEMBL2387467
    ZINC000095920756    		 1 C21 H14 F N5 O2 InChI=1S/C21H14FN5O2/c22-
    15-5-7-16(8-6-15)26-21(29
    )18-12-24-27-19(28)10-17(
    25-20(18)27)9-13-1-3-14(1
    1-23)4-2-13/h1-8,10,12,28
    H,9H2,(H,26,29);
    GVDYBVYAFKPQRT-UHFFFAOYSA-N    		 Fc1ccc(cc1)NC(=O)c2c3nc(cc(O)n3nc2)Cc4cc
    c(C#N)cc4; Oc1cc(Cc2ccc(cc2)C#N)nc3n1ncc
    3C(=O)Nc4ccc(F)cc4; c1cc(ccc1Cc2cc(n3c(n
    2)c(cn3)C(=O)Nc4ccc(cc4)F)O)C#N    		 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide
    2005 1OC
    CHEMBL2387464
    ZINC000096270691    		 1 C26 H24 F2 N8 O InChI=1S/C26H24F2N8O/c27-
    20-4-2-1-3-17(20)16-9-18-
    22(14-32-24(18)31-11-16)3
    4-26(37)19-12-33-36-8-6-2
    3(35-25(19)36)30-10-15-5-
    7-29-13-21(15)28/h1-4,6,8
    -9,11-12,14-15,21,29H,5,7
    ,10,13H2,(H,30,35)(H,31,3
    2)(H,34,37)/t15-,21+/m1/s
    1;
    BEXSRDRFSVXXPU-VFNWGFHPSA-N    		 Fc1ccccc1c2cc3c(nc2)ncc3NC(=O)c4c5nc(ccn
    5nc4)NCC6CCNCC6F; F[C@H]1CNCC[C@@H]1CNc2
    ccn3ncc(C(=O)Nc4c[nH]c5ncc(cc45)c6ccccc6
    F)c3n2; c1ccc(c(c1)c2cc3c(c[nH]c3nc2)NC(
    =O)c4cnn5c4nc(cc5)NCC6CCNCC6F)F; F[CH]1C
    NCC[CH]1CNc2ccn3ncc(C(=O)Nc4c[nH]c5ncc(c
    c45)c6ccccc6F)c3n2; c1ccc(c(c1)c2cc3c(c[
    nH]c3nc2)NC(=O)c4cnn5c4nc(cc5)NC[C@H]6CC
    NC[C@@H]6F)F    		 N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
    2006 1OD
    ZINC000003936138    		 3 C31 H34 N4 O10 InChI=1S/C31H34N4O10/c1-1
    7-24(34-30(45-17)20-9-4-1
    2-23(38)27(20)41)31(44)35
    (15-5-13-32-28(42)18-7-2-
    10-21(36)25(18)39)16-6-14
    -33-29(43)19-8-3-11-22(37
    )26(19)40/h2-4,7-12,17,24
    ,36-41H,5-6,13-16H2,1H3,(
    H,32,42)(H,33,43)/t17-,24
    +/m1/s1;
    LHJFXHHBUCCXIF-OSPHWJPCSA-N    		 O=C(N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c2c
    ccc(O)c2O)C3N=C(OC3C)c4cccc(O)c4O; C[C@@
    H]1[C@H](N=C(O1)c2cccc(c2O)O)C(=O)N(CCCN
    C(=O)c3cccc(c3O)O)CCCNC(=O)c4cccc(c4O)O;
    C[C@H]1OC(=N[C@@H]1C(=O)N(CCCNC(=O)c2cc
    cc(O)c2O)CCCNC(=O)c3cccc(O)c3O)c4cccc(O)
    c4O; CC1C(N=C(O1)c2cccc(c2O)O)C(=O)N(CCC
    NC(=O)c3cccc(c3O)O)CCCNC(=O)c4cccc(c4O)O
    ; C[CH]1OC(=N[CH]1C(=O)N(CCCNC(=O)c2cccc
    (O)c2O)CCCNC(=O)c3cccc(O)c3O)c4cccc(O)c4
    O    		 (4S,5R)-N,N-bis{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide;
    fluvibactin
    2007 1OE
    CHEMBL249973
    DB04867
    ZINC000000537914    		 1 C20 H14 Cl N3 O3 S InChI=1S/C20H14ClN3O3S/c2
    1-14-7-3-2-6-13(14)15-11-
    28-20(22-15)23-19(27)17-9
    -12-5-1-4-8-16(12)24(17)1
    0-18(25)26/h1-9,11H,10H2,
    (H,25,26)(H,22,23,27);
    ILNRQFBVVQUOLP-UHFFFAOYSA-N    		 OC(=O)Cn1c2ccccc2cc1C(=O)Nc3scc(n3)c4ccc
    cc4Cl; c1ccc2c(c1)cc(n2CC(=O)O)C(=O)Nc3n
    c(cs3)c4ccccc4Cl    		 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]ethanoic acid
    2008 1OF 2 C23 H28 N7 O14 P2 InChI=1S/C23H27N7O14P2/c2
    4-19-14-20(27-8-26-19)30(
    9-28-14)23-18(34)16(32)13
    (43-23)7-41-46(38,39)44-4
    5(36,37)40-6-12-15(31)17(
    33)22(42-12)29-4-2-10-1-3
    -25-21(35)11(10)5-29/h1-5
    ,8-9,12-13,15-18,22-23,31
    -34H,6-7H2,(H4,24,26,27,3
    6,37,38,39)/p+1/t12-,13-,
    15-,16-,17-,18-,22-,23-/m
    1/s1;
    HTQFBBFBGDSFCE-BSLNIGMPSA-O    		 c1c[n+](cc2c1C=CNC2=O)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[
    C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)
    O)O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)
    (=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4
    O)[n+]5ccc6C=CNC(=O)c6c5)[CH](O)[CH]3O;
    c1c[n+](cc2c1C=CNC2=O)C3C(C(C(O3)COP(=O)
    (O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)
    O)O)O)O; O=C1NC=Cc2cc[n+](cc21)C1OC(COP(
    =O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C
    (O)C2O)C(O)C1O; Nc1ncnc2n(cnc12)[C@@H]3O
    [C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C
    @H]([C@H](O)[C@@H]4O)[n+]5ccc6C=CNC(=O)c
    6c5)[C@@H](O)[C@H]3O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(8-oxidanylidene-7~{H}-2,7-naphthyridin-2-yl)oxolan-2-yl]methyl hydrogen phosphate
    2009 1OG 1 C16 H21 N O9 S InChI=1S/C16H21NO9S/c1-9(
    19)25-7-11-8-27(23,24)13(
    15(22)26-16(2,3)4)10(6-18
    )5-17-12(11)14(20)21/h5-6
    ,10,13H,7-8H2,1-4H3,(H,20
    ,21)/b12-11-,17-5-/t10-,1
    3+/m0/s1;
    YIHDWMIOGFYWHU-GNOJNHLBSA-N    		 O=S1(=O)C(C(=O)OC(C)(C)C)C(C=NC(=C(C1)CO
    C(=O)C)C(=O)O)C=O; CC(=O)OCC1=C(N=C[CH](
    C=O)[CH](C(=O)OC(C)(C)C)[S](=O)(=O)C1)C(
    O)=O; CC(=O)OC/C/1=C(/N=C\[C@H]([C@@H](S
    (=O)(=O)C1)C(=O)OC(C)(C)C)C=O)\C(=O)O; C
    C(=O)OCC1=C(N=CC(C(S(=O)(=O)C1)C(=O)OC(C
    )(C)C)C=O)C(=O)O; CC(=O)OCC/1=C(/N=C[C@@
    H](C=O)[C@H](C(=O)OC(C)(C)C)[S](=O)(=O)C
    /1)C(O)=O    		 7-alkylidenecephalosporin DCM-1-10, bound form ;
    (3Z,5Z,7S,8R)-3-[(acetyloxy)methyl]-8-(tert-butoxycarbonyl)-7-formyl-7,8-dihydro-2H-1,5-thiazocine-4-carboxylic acid 1,1-dioxide
    2010 1OH
    CHEMBL194805
    DB06902
    ZINC000001085204    		 1 C15 H16 O InChI=1S/C15H16O/c1-15(2,
    12-6-4-3-5-7-12)13-8-10-1
    4(16)11-9-13/h3-11,16H,1-
    2H3;
    QBDSZLJBMIMQRS-UHFFFAOYSA-N    		 CC(C)(c1ccccc1)c2ccc(cc2)O; CC(C)(c1cccc
    c1)c2ccc(O)cc2; Oc1ccc(cc1)C(c2ccccc2)(C
    )C    		 4-(1-methyl-1-phenylethyl)phenol;
    2-(4'-Hydroxyphenyl)-2-phenylpropane;
    4-alpha-Cumylphenol
    2011 1OI
    CHEMBL5084343    		 3 C12 H9 N O2 S InChI=1S/C12H9NO2S/c1-15-
    7-2-3-8-10(6-7)9-4-5-16-1
    2(9)13-11(8)14/h2-6H,1H3,
    (H,13,14);
    HTTRFYNWHOXUPE-UHFFFAOYSA-N    		 COc1ccc2c(c1)-c3ccsc3NC2=O; COc1ccc2C(=O
    )Nc3sccc3c2c1    		 8-methoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
    2012 1OJ
    CHEMBL2431609
    ZINC000096284582    		 1 C28 H30 N4 O7 S2 InChI=1S/C28H30N4O7S2/c1-
    4-38-26-15-20(9-11-25(26)
    39-18(2)3)27(31-22-10-8-2
    1-17-30-13-12-19(21)14-22
    )28(33)32-41(36,37)24-7-5
    -6-23(16-24)40(29,34)35/h
    5-18,27,31H,4H2,1-3H3,(H,
    32,33)(H2,29,34,35)/t27-/
    m1/s1;
    QHVDUHFNSHQJRC-HHHXNRCGSA-N    		 CCOc1cc(ccc1OC(C)C)[C@H](C(=O)NS(=O)(=O)
    c2cccc(c2)S(=O)(=O)N)Nc3ccc4cnccc4c3; CC
    Oc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3cnccc3c2)
    C(=O)N[S](=O)(=O)c4cccc(c4)[S](N)(=O)=O;
    CCOc1cc(ccc1OC(C)C)[CH](Nc2ccc3cnccc3c2
    )C(=O)N[S](=O)(=O)c4cccc(c4)[S](N)(=O)=O
    ; O=S(=O)(N)c1cccc(c1)S(=O)(=O)NC(=O)C(c
    2ccc(OC(C)C)c(OCC)c2)Nc3ccc4c(c3)ccnc4;
    CCOc1cc(ccc1OC(C)C)C(C(=O)NS(=O)(=O)c2cc
    cc(c2)S(=O)(=O)N)Nc3ccc4cnccc4c3    		 (2R)-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-2-(isoquinolin-6-ylamino)-N-[(3-sulfamoylphenyl)sulfonyl]ethanamide
    2013 1OK
    CHEMBL2431595
    ZINC000096284562    		 1 C28 H30 N4 O5 S InChI=1S/C28H30N4O5S/c1-4
    -36-25-17-20(10-13-24(25)
    37-18(2)3)26(28(33)32-38(
    34,35)22-8-6-5-7-9-22)31-
    21-11-12-23-19(16-21)14-1
    5-30-27(23)29/h5-18,26,31
    H,4H2,1-3H3,(H2,29,30)(H,
    32,33)/t26-/m1/s1;
    ICZUITMFGXCICW-AREMUKBSSA-N    		 CCOc1cc(ccc1OC(C)C)C(C(=O)NS(=O)(=O)c2cc
    ccc2)Nc3ccc4c(c3)ccnc4N; CCOc1cc(ccc1OC(
    C)C)[C@H](C(=O)NS(=O)(=O)c2ccccc2)Nc3ccc
    4c(c3)ccnc4N; CCOc1cc(ccc1OC(C)C)[C@@H](
    Nc2ccc3c(N)nccc3c2)C(=O)N[S](=O)(=O)c4cc
    ccc4; CCOc1cc(ccc1OC(C)C)[CH](Nc2ccc3c(N
    )nccc3c2)C(=O)N[S](=O)(=O)c4ccccc4; O=S(
    =O)(c1ccccc1)NC(=O)C(c2ccc(OC(C)C)c(OCC)
    c2)Nc4cc3ccnc(c3cc4)N    		 (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(phenylsulfonyl)ethanamide
    2014 1OL 0 C10 H21 N O3 InChI=1S/C10H21NO3/c1-6(2
    )4-8(11)9(12)5-7(3)10(13)
    14/h6-9,12H,4-5,11H2,1-3H
    3,(H,13,14)/t7-,8+,9+/m1/
    s1;
    PUJHJAZUGUEBOU-VGMNWLOBSA-N    		 CC(C)C[C@H](N)[C@@H](O)C[C@@H](C)C(O)=O;
    O=C(O)C(C)CC(O)C(N)CC(C)C; CC(C)CC(C(CC
    (C)C(=O)O)O)N; CC(C)C[CH](N)[CH](O)C[CH]
    (C)C(O)=O; C[C@H](C[C@@H]([C@H](CC(C)C)N
    )O)C(=O)O    		 (2R,4S,5S)-5-amino-4-hydroxy-2,7-dimethyloctanoic acid;
    Leu*Ala
    2015 1OM
    ZINC000004365605    		 8 C23 H26 N2 O InChI=1S/C23H26N2O/c1-24(
    2)20-11-5-17(6-12-20)23(1
    9-9-15-22(26)16-10-19)18-
    7-13-21(14-8-18)25(3)4/h5
    -16,23,26H,1-4H3;
    ZTXGOUSDKAXJJB-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)c3ccc(c
    c3)O; Oc1ccc(cc1)C(c2ccc(N(C)C)cc2)c3ccc
    (N(C)C)cc3; CN(C)c1ccc(cc1)C(c2ccc(O)cc2
    )c3ccc(cc3)N(C)C    		 4-{bis[4-(dimethylamino)phenyl]methyl}phenol
    2016 1ON
    ZINC000000897152    		 1 C9 H8 O InChI=1S/C9H8O/c10-9-6-5-
    7-3-1-2-4-8(7)9/h1-4H,5-6
    H2;
    QNXSIUBBGPHDDE-UHFFFAOYSA-N    		 O=C1CCc2ccccc12; c1ccc2c(c1)CCC2=O; O=C2
    c1ccccc1CC2    		 2,3-dihydro-1H-inden-1-one;
    1-indanone
    2017 1OO
    ZINC000059675752    		 1 C21 H11 Cl F5 N3 O3 S InChI=1S/C21H11ClF5N3O3S/
    c22-11-7-13-14(9-29-20(13
    )28-8-11)19(31)17-15(23)5
    -6-16(18(17)24)30-34(32,3
    3)12-3-1-10(2-4-12)21(25,
    26)27/h1-9,30H,(H,28,29);
    ZCHAHQLCHCQDFD-UHFFFAOYSA-N    		 Fc1ccc(N[S](=O)(=O)c2ccc(cc2)C(F)(F)F)c(
    F)c1C(=O)c3c[nH]c4ncc(Cl)cc34; FC(F)(F)c
    1ccc(cc1)S(=O)(=O)Nc2ccc(F)c(c2F)C(=O)c4
    c3cc(Cl)cnc3nc4; c1cc(ccc1C(F)(F)F)S(=O)
    (=O)Nc2ccc(c(c2F)C(=O)c3c[nH]c4c3cc(cn4)
    Cl)F    		 N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}-4-(trifluoromethyl)benzenesulfonamide
    2018 1OP
    ZINC000098207999    		 0 C14 H21 N O4 InChI=1S/C14H21NO4/c15-13
    (14(17)18)10-11-4-6-12(7-
    5-11)19-9-3-1-2-8-16/h4-7
    ,13,16H,1-3,8-10,15H2,(H,
    17,18)/t13-/m0/s1;
    IAPUVAQPXWAJKV-ZDUSSCGKSA-N    		 O=C(O)C(N)Cc1ccc(OCCCCCO)cc1; N[C@@H](Cc
    1ccc(OCCCCCO)cc1)C(O)=O; c1cc(ccc1CC(C(=
    O)O)N)OCCCCCO; N[CH](Cc1ccc(OCCCCCO)cc1)
    C(O)=O; c1cc(ccc1C[C@@H](C(=O)O)N)OCCCCC
    O    		 O-(5-hydroxypentyl)-L-tyrosine
    2019 1OQ
    ZINC000095872307    		 1 C14 H8 F4 N2 InChI=1S/C14H8F4N2/c15-10
    -6-4-9(5-7-10)11(8-19)12-
    2-1-3-13(20-12)14(16,17)1
    8/h1-7,11H/t11-/m0/s1;
    DXQNDKQUHKVTTC-NSHDSACASA-N    		 c1cc(nc(c1)C(F)(F)F)[C@@H](C#N)c2ccc(cc2
    )F; Fc1ccc(cc1)[C@H](C#N)c2cccc(n2)C(F)(
    F)F; c1cc(nc(c1)C(F)(F)F)C(C#N)c2ccc(cc2
    )F; Fc1ccc(cc1)[CH](C#N)c2cccc(n2)C(F)(F
    )F; FC(F)(F)c1nc(ccc1)C(C#N)c2ccc(F)cc2    		 (2S)-(4-fluorophenyl)[6-(trifluoromethyl)pyridin-2-yl]ethanenitrile
    2020 1OR
    ZINC000034047407    		 4 C16 H24 N5 O6 P InChI=1S/C16H24N5O6P/c1-3
    -5-20(6-4-2)14-11-15(18-8
    -17-14)21(9-19-11)16-12(2
    2)13-10(26-16)7-25-28(23,
    24)27-13/h8-10,12-13,16,2
    2H,3-7H2,1-2H3,(H,23,24)/
    t10-,12-,13-,16-/m1/s1;
    QNRWJSITNIAJDB-XNIJJKJLSA-N    		 CCCN(CCC)c1c2c(ncn1)n(cn2)C3C(C4C(O3)COP
    (=O)(O4)O)O; O=P3(OCC4OC(n1c2ncnc(N(CCC)
    CCC)c2nc1)C(O)C4O3)O; CCCN(CCC)c1ncnc2n(
    cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3
    O; CCCN(CCC)c1c2c(ncn1)n(cn2)[C@H]3[C@@H
    ]([C@H]4[C@H](O3)COP(=O)(O4)O)O; CCCN(CC
    C)c1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)
    (=O)O[C@H]4[C@H]3O    		 (2R,4aR,6R,7R,7aS)-6-[6-(dipropylamino)-9H-purin-9-yl]tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide
    2021 1OS
    ZINC000096927717    		 1 C8 H12 N3 O3 P InChI=1S/C8H12N3O3P/c9-7(
    10)5-1-3-6(4-2-5)8(11)15(
    12,13)14/h1-4,8H,11H2,(H3
    ,9,10)(H2,12,13,14)/t8-/m
    1/s1;
    FMFJDMQBKYAGQW-MRVPVSSYSA-N    		 N[C@@H](c1ccc(cc1)C(N)=N)[P](O)(O)=O; [H
    ]/N=C(\c1ccc(cc1)[C@H](N)P(=O)(O)O)/N; N
    [CH](c1ccc(cc1)C(N)=N)[P](O)(O)=O; c1cc(
    ccc1C(N)P(=O)(O)O)C(=N)N; O=P(O)(O)C(N)c
    1ccc(cc1)C(=[N@H])N    		 [(R)-amino(4-carbamimidoylphenyl)methyl]phosphonic acid
    2022 1OT
    ZINC000096927715    		 13 C10 H12 N3 O3 P InChI=1S/C10H12N3O3P/c11-
    10(17(14,15)16)8-2-4-9(5-
    3-8)13-7-1-6-12-13/h1-7,1
    0H,11H2,(H2,14,15,16)/t10
    -/m1/s1;
    KEKSMECJAGVZSC-SNVBAGLBSA-N    		 c1cnn(c1)c2ccc(cc2)C(N)P(=O)(O)O; N[C@@H
    ](c1ccc(cc1)n2cccn2)[P](O)(O)=O; O=P(O)(
    O)C(c1ccc(cc1)n2nccc2)N; N[CH](c1ccc(cc1
    )n2cccn2)[P](O)(O)=O; c1cnn(c1)c2ccc(cc2
    )[C@H](N)P(=O)(O)O    		 {(R)-amino[4-(1H-pyrazol-1-yl)phenyl]methyl}phosphonic acid
    2023 1OU
    ZINC000096927713    		 1 C8 H13 N4 O3 P InChI=1S/C8H13N4O3P/c9-7(
    16(13,14)15)5-1-3-6(4-2-5
    )12-8(10)11/h1-4,7H,9H2,(
    H4,10,11,12)(H2,13,14,15)
    /t7-/m1/s1;
    BSLYPYFABFFNHY-SSDOTTSWSA-N    		 [H]/N=C(/N)\Nc1ccc(cc1)[C@H](N)P(=O)(O)O
    ; N[CH](c1ccc(NC(N)=N)cc1)[P](O)(O)=O; c
    1cc(ccc1C(N)P(=O)(O)O)NC(=N)N; O=P(O)(O)
    C(c1ccc(NC(=[N@H])N)cc1)N; N[C@@H](c1ccc
    (NC(N)=N)cc1)[P](O)(O)=O    		 [(R)-amino(4-carbamimidamidophenyl)methyl]phosphonic acid
    2024 1OV
    ZINC000025964403    		 1 C5 H15 N4 O3 P InChI=1S/C5H15N4O3P/c6-4(
    13(10,11)12)2-1-3-9-5(7)8
    /h4H,1-3,6H2,(H4,7,8,9)(H
    2,10,11,12)/t4-/m1/s1;
    MMEPWCMDQUSOLC-SCSAIBSYSA-N    		 C(CC(N)P(=O)(O)O)CNC(=N)N; [H]/N=C(/N)\N
    CCC[C@H](N)P(=O)(O)O; O=P(O)(O)C(N)CCCNC
    (=[N@H])N; N[CH](CCCNC(N)=N)[P](O)(O)=O;
    N[C@@H](CCCNC(N)=N)[P](O)(O)=O    		 [(1R)-1-amino-4-carbamimidamidobutyl]phosphonic acid
    2025 1OX
    CHEMBL2386916    		 4 C16 H12 N4 O InChI=1S/C16H12N4O/c21-16
    -9-12(18-15-7-3-4-8-20(15
    )16)10-19-11-17-13-5-1-2-
    6-14(13)19/h1-9,11H,10H2;
    BCWFSHAZZLFCIE-UHFFFAOYSA-N    		 O=C2C=C(N=C1C=CC=CN12)Cn3c4ccccc4nc3; c1
    ccc2c(c1)ncn2CC3=CC(=O)N4C=CC=CC4=N3; O=
    C1C=C(Cn2cnc3ccccc23)N=C4C=CC=CN14    		 2-(1H-benzimidazol-1-ylmethyl)-4H-pyrido[1,2-a]pyrimidin-4-one
    2026 1OY
    CHEMBL2402574
    ZINC000096273114    		 2 C27 H31 Cl2 F2 N3 O3 InChI=1S/C27H31Cl2F2N3O3/
    c1-26(2,3)12-21-27(14-32,
    18-8-7-15(28)11-20(18)30)
    22(17-5-4-6-19(29)23(17)3
    1)24(34-21)25(37)33-10-9-
    16(36)13-35/h4-8,11,16,21
    -22,24,34-36H,9-10,12-13H
    2,1-3H3,(H,33,37)/t16-,21
    -,22-,24+,27-/m0/s1;
    MSOWFEGZEMCNQZ-UIHIWPSYSA-N    		 CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c
    2F)[C@@]1(C#N)c3ccc(Cl)cc3F)C(=O)NCC[C@H
    ](O)CO; Clc1cccc(c1F)C3C(C(=O)NCCC(O)CO)
    NC(CC(C)(C)C)C3(C#N)c2ccc(Cl)cc2F; CC(C)
    (C)CC1C(C(C(N1)C(=O)NCCC(CO)O)c2cccc(c2F
    )Cl)(C#N)c3ccc(cc3F)Cl; CC(C)(C)C[C@H]1[
    C@]([C@H]([C@@H](N1)C(=O)NCC[C@@H](CO)O)
    c2cccc(c2F)Cl)(C#N)c3ccc(cc3F)Cl; CC(C)(
    C)C[CH]1N[CH]([CH](c2cccc(Cl)c2F)[C]1(C#
    N)c3ccc(Cl)cc3F)C(=O)NCC[CH](O)CO    		 (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide
    2027 1OZ
    CHEMBL9506
    ZINC000001847292    		 1 C25 H20 N4 O2 InChI=1S/C25H20N4O2/c1-29
    -21-14-8-6-12-18(21)22(16
    -9-3-2-4-10-16)27-23(25(2
    9)31)28-24(30)20-15-17-11
    -5-7-13-19(17)26-20/h2-15
    ,23,26H,1H3,(H,28,30)/t23
    -/m1/s1;
    NFHRQQKPEBFUJK-HSZRJFAPSA-N    		 CN1c2ccccc2C(=NC(C1=O)NC(=O)c3cc4ccccc4[
    nH]3)c5ccccc5; CN1c2ccccc2C(=N[C@@H](C1=
    O)NC(=O)c3cc4ccccc4[nH]3)c5ccccc5; CN1C(
    =O)[CH](NC(=O)c2[nH]c3ccccc3c2)N=C(c4ccc
    cc4)c5ccccc15; CN1C(=O)[C@@H](NC(=O)c2[n
    H]c3ccccc3c2)N=C(c4ccccc4)c5ccccc15    		 N-[(3S)-1-methyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
    2028 1P0
    ZINC000146589695    		 0 C15 H24 N10 O3 InChI=1S/C15H24N10O3/c26-
    4-1-23-10-13(16-19-23)7-2
    2(8-14-11-24(2-5-27)20-17
    -14)9-15-12-25(3-6-28)21-
    18-15/h10-12,26-28H,1-9H2;
    UBECCOXTPTYDBC-UHFFFAOYSA-N    		 c1c(nnn1CCO)CN(Cc2cn(nn2)CCO)Cc3cn(nn3)C
    CO; OCCn1nnc(c1)CN(Cc2nnn(c2)CCO)Cc3nnn(
    c3)CCO; OCCn1cc(CN(Cc2cn(CCO)nn2)Cc3cn(C
    CO)nn3)nn1    		 2,2',2''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]triethanol
    2029 1P1 0 C52 H60 N24 O10 InChI=1S/C52H60N24O10/c1-
    69-17-25-13-31(69)45(79)5
    5-11-9-29(53)43(77)65-35-
    21-75(7)41(61-35)51(85)68
    -38-24-74(6)40(64-38)50(8
    4)60-28-16-34(72(4)20-28)
    48(82)58-26-14-32(70(2)18
    -26)46(80)56-12-10-30(54)
    44(78)66-36-22-76(8)42(62
    -36)52(86)67-37-23-73(5)3
    9(63-37)49(83)59-27-15-33
    (47(81)57-25)71(3)19-27/h
    13-24,29-30H,9-12,53-54H2
    ,1-8H3,(H,55,79)(H,56,80)
    (H,57,81)(H,58,82)(H,59,8
    3)(H,60,84)(H,65,77)(H,66
    ,78)(H,67,86)(H,68,85)/t2
    9-,30-/m1/s1;
    STJWWABWCFNOIH-LOYHVIPDSA-N    		 Cn1cc2cc1C(=O)NCC[C@H](C(=O)Nc3cn(c(n3)C
    (=O)Nc4cn(c(n4)C(=O)Nc5cc(n(c5)C)C(=O)Nc
    6cc(n(c6)C)C(=O)NCC[C@H](C(=O)Nc7cn(c(n7
    )C(=O)Nc8cn(c(n8)C(=O)Nc9cc(n(c9)C)C(=O)
    N2)C)C)N)C)C)N; Cn1cc2NC(=O)c3cc(NC(=O)c
    4nc(NC(=O)c5nc(NC(=O)[C@H](N)CCNC(=O)c6c
    c(NC(=O)c7cc(NC(=O)c8nc(NC(=O)c9nc(NC(=O
    )[C@H](N)CCNC(=O)c1c2)cn9C)cn8C)cn7C)cn6
    C)cn5C)cn4C)cn3C; O=C8Nc1nc(n(c1)C)C(=O)
    Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)NCCC
    (N)C(=O)Nc4nc(n(c4)C)C(=O)Nc5nc(n(c5)C)C
    (=O)Nc6cc(n(c6)C)C(=O)Nc7cc(n(c7)C)C(=O)
    NCCC(N)C(=O)Nc9nc8n(c9)C; Cn1cc2NC(=O)c3
    cc(NC(=O)c4nc(NC(=O)c5nc(NC(=O)[CH](N)CC
    NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)c
    9nc(NC(=O)[CH](N)CCNC(=O)c1c2)cn9C)cn8C)
    cn7C)cn6C)cn5C)cn4C)cn3C; Cn1cc2cc1C(=O)
    NCCC(C(=O)Nc3cn(c(n3)C(=O)Nc4cn(c(n4)C(=
    O)Nc5cc(n(c5)C)C(=O)Nc6cc(n(c6)C)C(=O)NC
    CC(C(=O)Nc7cn(c(n7)C(=O)Nc8cn(c(n8)C(=O)
    Nc9cc(n(c9)C)C(=O)N2)C)C)N)C)C)N    		 (22R,51R)-22,51-diamino-5,11,17,28,34,40,46,57-octamethyl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,60,61,64,6 5-docosaazanonacyclo[54.2.1.1~4,7~.1~10,13~.1~16,19~.1~27,30~.1~33,36~.1~39,42~.1~45,48~]hexahexaconta-1(58),4(66),6,10( 65),12,16(64),18,27(63),29,33(62),35,39(61),41,45(60),47,56(59)-hexadecaene-3,9,15,21,26,32,38,44,50,55-decone;
    Cyclic Polyamide
    2030 1P2 0 C54 H62 N22 O10 InChI=1S/C54H62N22O10/c1-
    69-19-29-11-35(69)47(79)5
    7-17-27(55)9-43(77)65-41-
    25-75(7)45(67-41)53(85)64
    -34-16-40(74(6)24-34)52(8
    4)62-32-14-38(72(4)22-32)
    50(82)60-30-12-36(70(2)20
    -30)48(80)58-18-28(56)10-
    44(78)66-42-26-76(8)46(68
    -42)54(86)63-33-15-39(73(
    5)23-33)51(83)61-31-13-37
    (49(81)59-29)71(3)21-31/h
    11-16,19-28H,9-10,17-18,5
    5-56H2,1-8H3,(H,57,79)(H,
    58,80)(H,59,81)(H,60,82)(
    H,61,83)(H,62,84)(H,63,86
    )(H,64,85)(H,65,77)(H,66,
    78)/t27-,28-/m1/s1;
    KELPAVUCWDTHOZ-VSGBNLITSA-N    		 Cn1cc2NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5nc(N
    C(=O)C[CH](N)CNC(=O)c6cc(NC(=O)c7cc(NC(=
    O)c8cc(NC(=O)c9nc(NC(=O)C[CH](N)CNC(=O)c
    1c2)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C;
    O=C8Nc1cc(n(c1)C)C(=O)Nc2cc(n(c2)C)C(=O)
    Nc3cc(n(c3)C)C(=O)NCC(N)CC(=O)Nc4nc(n(c4
    )C)C(=O)Nc5cc(n(c5)C)C(=O)Nc6cc(n(c6)C)C
    (=O)Nc7cc(n(c7)C)C(=O)NCC(N)CC(=O)Nc9nc8
    n(c9)C; Cn1cc2cc1C(=O)NCC(CC(=O)Nc3cn(c(
    n3)C(=O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)C)C
    (=O)Nc6cc(n(c6)C)C(=O)NCC(CC(=O)Nc7cn(c(
    n7)C(=O)Nc8cc(n(c8)C)C(=O)Nc9cc(n(c9)C)C
    (=O)N2)C)N)C)N; Cn1cc2NC(=O)c3cc(NC(=O)c
    4cc(NC(=O)c5nc(NC(=O)C[C@@H](N)CNC(=O)c6
    cc(NC(=O)c7cc(NC(=O)c8cc(NC(=O)c9nc(NC(=
    O)C[C@@H](N)CNC(=O)c1c2)cn9C)cn8C)cn7C)c
    n6C)cn5C)cn4C)cn3C; Cn1cc2cc1C(=O)NC[C@@
    H](CC(=O)Nc3cn(c(n3)C(=O)Nc4cc(n(c4)C)C(
    =O)Nc5cc(n(c5)C)C(=O)Nc6cc(n(c6)C)C(=O)N
    C[C@@H](CC(=O)Nc7cn(c(n7)C(=O)Nc8cc(n(c8
    )C)C(=O)Nc9cc(n(c9)C)C(=O)N2)C)N)C)N    		 (23R,52R)-23,52-diamino-5,11,17,28,34,40,46,57-octamethyl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,60,64-icosaazanonacyclo[54.2.1.1~4,7~.1~10,13~.1~16,19~.1~27,30~.1~33,36~.1~39,42~.1~45,48~]hexahexaconta-1(58),4(66),6,10(65),12,16(64),18,27(63),29,33(62),35,39(61),41,45(60),47,56(59)-hexadecaene-3,9,15,21,26,32,38,44,50,55-decone
    2031 1P3
    DB01742
    ZINC000000389643    		 1 C8 H15 N O InChI=1S/C8H15NO/c1-7-4-3
    -5-9(6-7)8(2)10/h7H,3-6H2
    ,1-2H3/t7-/m1/s1;
    XKFPNHDGLSYZRC-SSDOTTSWSA-N    		 C[CH]1CCCN(C1)C(C)=O; CC1CCCN(C1)C(=O)C;
    C[C@@H]1CCCN(C1)C(=O)C; O=C(N1CCCC(C)C1
    )C; C[C@@H]1CCCN(C1)C(C)=O    		 (3R)-1-ACETYL-3-METHYLPIPERIDINE
    2032 1P4
    ZINC000086032075    		 0 C18 H30 N10 O3 InChI=1S/C18H30N10O3/c29-
    7-1-4-26-13-16(19-22-26)1
    0-25(11-17-14-27(23-20-17
    )5-2-8-30)12-18-15-28(24-
    21-18)6-3-9-31/h13-15,29-
    31H,1-12H2;
    VAKXPQHQQNOUEZ-UHFFFAOYSA-N    		 c1c(nnn1CCCO)CN(Cc2cn(nn2)CCCO)Cc3cn(nn3
    )CCCO; OCCCn1nnc(c1)CN(Cc2nnn(c2)CCCO)Cc
    3nnn(c3)CCCO; OCCCn1cc(CN(Cc2cn(CCCO)nn2
    )Cc3cn(CCCO)nn3)nn1    		 3,3',3''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]tripropan-1-ol
    2033 1P5
    ZINC000044673537    		 1 C20 H26 N8 O InChI=1S/C20H26N8O/c1-3-2
    6(4-2)20(29)14-7-5-9-27(1
    2-14)16-11-15(23-13-24-16
    )17-18(21)25-28-10-6-8-22
    -19(17)28/h6,8,10-11,13-1
    4H,3-5,7,9,12H2,1-2H3,(H2
    ,21,25)/t14-/m0/s1;
    DKQKJWFBAJGEBC-AWEZNQCLSA-N    		 O=C(N(CC)CC)C4CCCN(c3ncnc(c1c2ncccn2nc1N
    )c3)C4; CCN(CC)C(=O)[C@H]1CCC[N@@](C1)c2
    cc(ncn2)c3c(nn4c3nccc4)N; CCN(CC)C(=O)[C
    H]1CCCN(C1)c2cc(ncn2)c3c(N)nn4cccnc34; C
    CN(CC)C(=O)[C@H]1CCCN(C1)c2cc(ncn2)c3c(N
    )nn4cccnc34; CCN(CC)C(=O)C1CCCN(C1)c2cc(
    ncn2)c3c(nn4c3nccc4)N    		 (3S)-1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
    2034 1P6
    ZINC000044674034    		 1 C18 H16 F N7 InChI=1S/C18H16FN7/c1-11(
    12-3-5-13(19)6-4-12)24-15
    -9-14(22-10-23-15)16-17(2
    0)25-26-8-2-7-21-18(16)26
    /h2-11H,1H3,(H2,20,25)(H,
    22,23,24)/t11-/m0/s1;
    PNFXHJHLWYEAPD-NSHDSACASA-N    		 C[C@@H](c1ccc(cc1)F)Nc2cc(ncn2)c3c(nn4c3
    nccc4)N; Fc1ccc(cc1)C(Nc4ncnc(c2c3ncccn3
    nc2N)c4)C; CC(c1ccc(cc1)F)Nc2cc(ncn2)c3c
    (nn4c3nccc4)N; C[CH](Nc1cc(ncn1)c2c(N)nn
    3cccnc23)c4ccc(F)cc4; C[C@H](Nc1cc(ncn1)
    c2c(N)nn3cccnc23)c4ccc(F)cc4    		 3-(6-{[(1S)-1-(4-fluorophenyl)ethyl]amino}pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
    2035 1P7
    CHEMBL2381486
    ZINC000039237328    		 1 C8 H6 Cl N O InChI=1S/C8H6ClNO/c9-6-2-
    1-5-4-10-8(11)7(5)3-6/h1-
    3H,4H2,(H,10,11);
    VCEOKEOSVQLRNW-UHFFFAOYSA-N    		 Clc1ccc2CNC(=O)c2c1; Clc1cc2C(=O)NCc2cc1
    ; c1cc2c(cc1Cl)C(=O)NC2    		 6-chloro-2,3-dihydro-1H-isoindol-1-one
    2036 1P8
    CHEMBL2381492
    ZINC000002577874    		 6 C8 H6 Br N O InChI=1S/C8H6BrNO/c9-6-2-
    1-5-3-8(11)10-7(5)4-6/h1-
    2,4H,3H2,(H,10,11);
    JARRYVQFBQVOBE-UHFFFAOYSA-N    		 Brc1ccc2c(c1)NC(=O)C2; c1cc2c(cc1Br)NC(=
    O)C2; Brc1ccc2CC(=O)Nc2c1    		 6-bromo-1,3-dihydro-2H-indol-2-one
    2037 1P9
    ZINC000095921190    		 1 C22 H22 Br N3 O4 InChI=1S/C22H22BrN3O4/c1-
    2-5-15(10-21(28)29)26-19-
    7-4-3-6-18(19)25(22(26)30
    )12-13-8-14(23)9-17-16(13
    )11-20(27)24-17/h3-4,6-9,
    15H,2,5,10-12H2,1H3,(H,24
    ,27)(H,28,29)/t15-/m0/s1;
    HGSJUJNYFCUFGB-HNNXBMFYSA-N    		 CCCC(CC(=O)O)N1c2ccccc2N(C1=O)Cc3cc(cc4c
    3CC(=O)N4)Br; O=C(O)CC(N2c1ccccc1N(C2=O)
    Cc4cc(Br)cc3NC(=O)Cc34)CCC; CCC[C@@H](CC
    (=O)O)N1c2ccccc2N(C1=O)Cc3cc(cc4c3CC(=O)
    N4)Br; CCC[CH](CC(O)=O)N1C(=O)N(Cc2cc(Br
    )cc3NC(=O)Cc23)c4ccccc14; CCC[C@@H](CC(O
    )=O)N1C(=O)N(Cc2cc(Br)cc3NC(=O)Cc23)c4cc
    ccc14    		 (3S)-3-{3-[(6-bromo-2-oxo-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}hexanoic acid
    2038 1PA
    ZINC000006092920    		 0 C11 H13 N O4 InChI=1S/C11H13NO4/c12-9(
    11(15)16)5-7-1-3-8(4-2-7)
    6-10(13)14/h1-4,9H,5-6,12
    H2,(H,13,14)(H,15,16)/t9-
    /m0/s1;
    LJHYWUVYIKCPGU-VIFPVBQESA-N    		 c1cc(ccc1CC(C(=O)O)N)CC(=O)O; N[C@@H](Cc
    1ccc(CC(O)=O)cc1)C(O)=O; c1cc(ccc1C[C@@H
    ](C(=O)O)N)CC(=O)O; O=C(O)C(N)Cc1ccc(cc1
    )CC(=O)O; N[CH](Cc1ccc(CC(O)=O)cc1)C(O)=
    O    		 4-(carboxymethyl)-L-phenylalanine;
    p-(carboxymethyl)phenylalanine
    2039 1PB
    ZINC000014880527    		 2 C16 H16 InChI=1S/C16H16/c1-3-9-15
    (10-4-1)13-7-8-14-16-11-5
    -2-6-12-16/h1-7,9-13H,8,1
    4H2/b13-7+;
    NJJOGKAVAWZLAU-NTUHNPAUSA-N    		 c1ccc(cc1)CCC=Cc2ccccc2; C(=C/c1ccccc1)\
    CCc2ccccc2; c1ccc(cc1)CC\C=C\c2ccccc2; C
    (Cc1ccccc1)C=Cc2ccccc2; C(Cc1ccccc1)/C=C
    /c2ccccc2    		 1,4-DIPHENYL-2-BUTENE;
    [(1E)-4-PHENYLBUT-1-ENYL]BENZENE
    2040 1PC
    CHEMBL275528
    DB03575
    ZINC000000968311    		 4 C17 H25 N InChI=1S/C17H25N/c1-4-10-
    16(11-5-1)17(12-6-2-7-13-
    17)18-14-8-3-9-15-18/h1,4
    -5,10-11H,2-3,6-9,12-15H2;
    JTJMJGYZQZDUJJ-UHFFFAOYSA-N    		 c1ccccc1C3(N2CCCCC2)CCCCC3; c1ccc(cc1)C2
    (CCCCC2)N3CCCCC3; C1CCN(CC1)C2(CCCCC2)c3
    ccccc3    		 1-(PHENYL-1-CYCLOHEXYL)PIPERIDINE;
    PHENCYCLIDINE
    2041 1PD
    CHEMBL251790
    ZINC000029038443    		 2 C21 H22 N6 O6 S2 InChI=1S/C21H22N6O6S2/c1-
    11(2)5-6-27-21(30)17(19(2
    9)18(25-27)14-8-23-10-34-
    14)20-24-13-4-3-12(33-9-1
    6(22)28)7-15(13)35(31,32)
    26-20/h3-4,7-8,10-11,29H,
    5-6,9H2,1-2H3,(H2,22,28)(
    H,24,26);
    BHOZAPTZGMCFHG-UHFFFAOYSA-N    		 CC(C)CCN1C(=O)C(=C(C(=N1)c2cncs2)O)C3=Nc
    4ccc(cc4S(=O)(=O)N3)OCC(=O)N; CC(C)CCN1N
    =C(C(=C(C1=O)C2=Nc3ccc(OCC(N)=O)cc3[S](=
    O)(=O)N2)O)c4scnc4; O=C4N(N=C(c1scnc1)C(
    O)=C4C3=Nc2c(cc(OCC(=O)N)cc2)S(=O)(=O)N3
    )CCC(C)C    		 2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)acetamide;
    2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxo-2H-1,2,4-benzothiadi azin-7-yl}oxy)acetamide
    2042 1PE
    CHEMBL1229766
    ZINC000004283769    		 2 C10 H22 O6 InChI=1S/C10H22O6/c11-1-3
    -13-5-7-15-9-10-16-8-6-14
    -4-2-12/h11-12H,1-10H2;
    JLFNLZLINWHATN-UHFFFAOYSA-N    		 C(COCCOCCOCCOCCO)O; OCCOCCOCCOCCOCCO; O(
    CCO)CCOCCOCCOCCO    		 PENTAETHYLENE GLYCOL;
    PEG400
    2043 1PF
    ZINC000098208000    		 1 C26 H33 N3 O2 InChI=1S/C26H33N3O2/c1-29
    -16-14-22(15-17-29)31-21-
    12-10-20(11-13-21)26-25-2
    3(27-28-26)8-5-9-24(25)30
    -18-19-6-3-2-4-7-19/h5,8-
    13,19,22H,2-4,6-7,14-18H2
    ,1H3,(H,27,28);
    ZXTGHNQQRVHEIZ-UHFFFAOYSA-N    		 CN1CCC(CC1)Oc2ccc(cc2)c3[nH]nc4cccc(OCC5
    CCCCC5)c34; CN1CCC(CC1)Oc2ccc(cc2)c3c4c(
    cccc4OCC5CCCCC5)n[nH]3; O(c4ccc(c2c3c(OC
    C1CCCCC1)cccc3nn2)cc4)C5CCN(C)CC5    		 4-(cyclohexylmethoxy)-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-2H-indazole
    2044 1PG
    CHEMBL1229767
    DB02042
    ZINC000005210101    		 0 C11 H24 O6 InChI=1S/C11H24O6/c1-13-4
    -5-15-8-9-17-11-10-16-7-6
    -14-3-2-12/h12H,2-11H2,1H
    3;
    SLNYBUIEAMRFSZ-UHFFFAOYSA-N    		 COCCOCCOCCOCCOCCO; O(CCO)CCOCCOCCOCCOC 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL
    2045 1PH
    CHEMBL3330255
    ZINC000098208001    		 1 C21 H18 N4 O3 S InChI=1S/C21H18N4O3S/c22-
    29(27,28)17-8-4-7-15(12-1
    7)21-18-13-16(9-10-19(18)
    24-25-21)23-20(26)11-14-5
    -2-1-3-6-14/h1-10,12-13H,
    11H2,(H,23,26)(H,24,25)(H
    2,22,27,28);
    WCYCISQGDVZZOB-UHFFFAOYSA-N    		 N[S](=O)(=O)c1cccc(c1)c2[nH]nc3ccc(NC(=O
    )Cc4ccccc4)cc23; O=S(=O)(N)c4cccc(c1c2cc
    (ccc2nn1)NC(=O)Cc3ccccc3)c4; c1ccc(cc1)C
    C(=O)Nc2ccc3c(c2)c([nH]n3)c4cccc(c4)S(=O
    )(=O)N    		 2-phenyl-N-[3-(3-sulfamoylphenyl)-2H-indazol-5-yl]acetamide
    2046 1PI
    ZINC000098208002    		 0 C9 H18 N4 O InChI=1S/C9H18N4O/c10-8(6
    -14)4-7-2-1-3-13(5-7)9(11
    )12/h6-8H,1-5,10H2,(H3,11
    ,12)/t7-,8+/m1/s1;
    IRUHYIZUOLOUAT-SFYZADRCSA-N    		 N[C@@H](C[C@H]1CCCN(C1)C(N)=N)C=O; [H]/N
    =C(/N)\N1CCC[C@@H](C1)C[C@@H](C=O)N; N[C
    H](C[CH]1CCCN(C1)C(N)=N)C=O; O=CC(N)CC1C
    CCN(C(=[N@H])N)C1; C1CC(CN(C1)C(=N)N)CC(
    C=O)N    		 (3R)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximidamide
    2047 1PJ
    ZINC000000394733    		 2 C11 H12 O3 InChI=1S/C11H12O3/c1-14-9
    -4-2-8(3-5-9)11(6-7-11)10
    (12)13/h2-5H,6-7H2,1H3,(H
    ,12,13);
    WCPFQQHADRJANG-UHFFFAOYSA-N    		 COc1ccc(cc1)C2(CC2)C(O)=O; COc1ccc(cc1)C
    2(CC2)C(=O)O; O=C(O)C2(c1ccc(OC)cc1)CC2    		 1-(4-methoxyphenyl)cyclopropanecarboxylic acid
    2048 1PK
    CHEMBL311074
    ZINC000016978457    		 2 C11 H9 N3 InChI=1S/C11H9N3/c12-11-1
    3-8-5-1-3-7-4-2-6-9(14-11
    )10(7)8/h1-6H,(H3,12,13,1
    4);
    UNDUSVBXIVZGOQ-UHFFFAOYSA-N    		 NC1=Nc2cccc3cccc(N1)c23; N=3c2cccc1cccc(
    c12)NC=3N; c1cc2cccc3c2c(c1)NC(=N3)N    		 1H-perimidin-2-amine
    2049 1PL
    DB06903
    ZINC000035465268    		 2 C15 H22 O2 InChI=1S/C15H22O2/c1-9-4-
    5-12-11(13(16)17)6-10-7-1
    4(2,3)8-15(9,10)12/h6,9-1
    0,12H,4-5,7-8H2,1-3H3,(H,
    16,17)/t9-,10-,12+,15-/m0
    /s1;
    DCFDRCCHOOORSB-JOXOIDLHSA-N    		 O=C(O)C1=CC3C2(C1CCC2C)CC(C)(C)C3; CC1CC
    C2C13CC(CC3C=C2C(=O)O)(C)C; C[C@H]1CC[C@
    H]2[C@@]13CC(C[C@@H]3C=C2C(=O)O)(C)C; C[
    C@H]1CC[C@@H]2C(=C[C@H]3CC(C)(C)C[C@@]12
    3)C(O)=O; C[CH]1CC[CH]2C(=C[CH]3CC(C)(C)
    C[C]123)C(O)=O    		 (1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid
    2050 1PM
    CHEMBL385324
    ZINC000029332358    		 1 C23 H25 N7 O5 InChI=1S/C23H25N7O5/c1-33
    -23(32)28-8-9-30(20-4-5-2
    5-22(27-20)29-7-6-24-14-2
    9)17(13-28)11-21(31)26-12
    -16-2-3-18-19(10-16)35-15
    -34-18/h2-7,10,14,17H,8-9
    ,11-13,15H2,1H3,(H,26,31)
    /t17-/m0/s1;
    NVYMEDQKBQMAKF-KRWDZBQOSA-N    		 COC(=O)N1CCN([CH](C1)CC(=O)NCc2ccc3OCOc3
    c2)c4ccnc(n4)n5ccnc5; COC(=O)N1CCN([C@H]
    (C1)CC(=O)NCc2ccc3OCOc3c2)c4ccnc(n4)n5cc
    nc5; COC(=O)N1CCN(C(C1)CC(=O)NCc2ccc3c(c
    2)OCO3)c4ccnc(n4)n5ccnc5; COC(=O)N1CCN([
    C@H](C1)CC(=O)NCc2ccc3c(c2)OCO3)c4ccnc(n
    4)n5ccnc5    		 methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
    2051 1PN
    DB06904
    ZINC000103522228    		 4 C13 H17 N O5 S InChI=1S/C13H17NO5S/c1-4-
    5-18-13(17)11-7-20-12(14-
    11)10(6-15)8(2)19-9(3)16/
    h4,6-8,10,12,14H,1,5H2,2-
    3H3/t8-,10-,12+/m1/s1;
    KYVQFVHQVGHNFK-UISBYWKRSA-N    		 C[CH](OC(C)=O)[CH](C=O)[CH]1NC(=CS1)C(=O
    )OCC=C; C[C@@H](OC(C)=O)[C@@H](C=O)[C@H]
    1NC(=CS1)C(=O)OCC=C; O=C(OC\C=C)C1=CSC(N
    1)C(C=O)C(OC(=O)C)C; C[C@H]([C@@H](C=O)[
    C@H]1NC(=CS1)C(=O)OCC=C)OC(=O)C; CC(C(C=
    O)C1NC(=CS1)C(=O)OCC=C)OC(=O)C    		 prop-2-en-1-yl (2S)-2-[(2S,3R)-3-(acetyloxy)-1-oxobutan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate;
    '"(5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROPANE, Bound form"'
    2052 1PO
    ZINC000263620800    		 2 C30 H45 N O7 InChI=1S/C30H45NO7/c1-20(
    11-16-26(33)22(3)27(35-7)
    10-9-17-31(5)19-32)28(36-
    8)23(4)29-21(2)18-37-30(3
    8-29)24-12-14-25(34-6)15-
    13-24/h9,11-17,19-23,27-3
    0H,10,18H2,1-8H3/b16-11+,
    17-9+/t20-,21-,22-,23-,27
    +,28-,29-,30-/m0/s1;
    NMVATSAEADBXDC-AUYAIVLXSA-N    		 CO[CH](CC=CN(C)C=O)[CH](C)C(=O)C=C[CH](C
    )[CH](OC)[CH](C)[CH]1O[CH](OC[CH]1C)c2cc
    c(OC)cc2; CO[C@H](C/C=C/N(C)C=O)[C@@H](C
    )C(=O)\C=C\[C@H](C)[C@H](OC)[C@H](C)[C@H
    ]1O[C@H](OC[C@@H]1C)c2ccc(OC)cc2; CC1COC
    (OC1C(C)C(C(C)C=CC(=O)C(C)C(CC=CN(C)C=O)
    OC)OC)c2ccc(cc2)OC; C[C@H]1CO[C@@H](O[C@
    @H]1[C@@H](C)[C@H]([C@@H](C)/C=C/C(=O)[C
    @H](C)[C@@H](C/C=C/N(C)C=O)OC)OC)c2ccc(c
    c2)OC; O=CN(\C=C\CC(OC)C(C(=O)\C=C\C(C)C
    (OC)C(C1OC(OCC1C)c2ccc(OC)cc2)C)C)C    		 N-{(1E,4R,5R,7E,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododeca-1,7-dien-1-yl}-N-methylformamide
    2053 1PP
    CHEMBL63071
    ZINC000003833970    		 1 C20 H20 Cl2 N4 O InChI=1S/C20H20Cl2N4O/c1-
    20(2,3)16-12-17(26(25-16)
    13-8-5-4-6-9-13)24-19(27)
    23-15-11-7-10-14(21)18(15
    )22/h4-12H,1-3H3,(H2,23,2
    4,27);
    ZFJZXGAFKPFNSG-UHFFFAOYSA-N    		 Clc1cccc(c1Cl)NC(=O)Nc3cc(nn3c2ccccc2)C(
    C)(C)C; CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2
    Cl)n(n1)c3ccccc3; CC(C)(C)c1cc(n(n1)c2cc
    ccc2)NC(=O)Nc3cccc(c3Cl)Cl    		 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2,3-dichlorophenyl)urea
    2054 1PQ
    CHEMBL249843
    ZINC000001530862    		 4 C15 H21 N3 O InChI=1S/C15H21N3O/c1-11(
    5-3-7-16)18-14-10-13(19-2
    )9-12-6-4-8-17-15(12)14/h
    4,6,8-11,18H,3,5,7,16H2,1
    -2H3/t11-/m0/s1;
    INDBQLZJXZLFIT-NSHDSACASA-N    		 C[C@@H](CCCN)Nc1cc(cc2c1nccc2)OC; COc1cc
    (N[C@@H](C)CCCN)c2ncccc2c1; CC(CCCN)Nc1c
    c(cc2c1nccc2)OC; COc1cc(N[CH](C)CCCN)c2n
    cccc2c1    		 (4S)-N~4~-(6-methoxyquinolin-8-yl)pentane-1,4-diamine;
    primaquine
    2055 1PR 3 C15 H29 N5 O15 P2 InChI=1S/C15H29N5O15P2/c1
    6-13(26)9-14(18-4-17-1-6(
    21)10(23)7(22)2-33-36(27,
    28)29)20(5-19-9)15-12(25)
    11(24)8(35-15)3-34-37(30,
    31)32/h5-8,10-12,15,17-18
    ,21-25H,1-4H2,(H2,16,26)(
    H2,27,28,29)(H2,30,31,32)
    /t6?,7-,8-,10+,11-,12-,15
    -/m1/s1;
    HDCXLRQQJHBDSI-DYHIIFNWSA-N    		 NC(=O)c1ncn([CH]2O[CH](CO[P](O)(O)=O)[CH
    ](O)[CH]2O)c1NCNC[CH](O)[CH](O)[CH](O)CO
    [P](O)(O)=O; c1nc(c(n1C2C(C(C(O2)COP(=O)
    (O)O)O)O)NCNCC(C(C(COP(=O)(O)O)O)O)O)C(=
    O)N; c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](
    O2)COP(=O)(O)O)O)O)NCNCC([C@@H]([C@@H](C
    OP(=O)(O)O)O)O)O)C(=O)N; NC(=O)c1ncn([C@
    @H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2
    O)c1NCNC[C@@H](O)[C@H](O)[C@H](O)CO[P](O
    )(O)=O    		 PHOSPHORIC ACID MONO-[5-({[5-CARBAMOYL-3-(5-PHOSPHONOOXY-5-DEOXY-RIBOFURANOSYL)- 3H-IMIDAZOL-4-YLAMINO]-METHYL}-AMINO)-2,3,4-TRIHYDROXY-PENTYL] ESTER
    2056 1PS 127 C8 H11 N O3 S InChI=1S/C8H11NO3S/c10-13
    (11,12)8-4-7-9-5-2-1-3-6-
    9/h1-3,5-6H,4,7-8H2;
    REEBJQTUIJTGAL-UHFFFAOYSA-N    		 [O-][S](=O)(=O)CCC[n+]1ccccc1; [O-]S(=O)
    (=O)CCC[n+]1ccccc1; c1cc[n+](cc1)CCCS(=O
    )(=O)[O-]    		 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE;
    1-(3-SULFOPROPYL) PYRIDINIUM;
    PPS
    2057 1PT 3 C6 H14 N2 Pt InChI=1S/C6H14N2.Pt/c7-5-
    3-1-2-4-6(5)8;/h5-6H,1-4,
    7-8H2;/q;+2/t5-,6-;/m1./s
    1;
    SGLJYTWMWIAGEU-KGZKBUQUSA-N    		 [Pt+2]1NC2C(N1)CCCC2; C1CCC2C(C1)[NH2][P
    t+2][NH2]2; [Pt++]|1|N[CH]2CCCC[CH]2N|1;
    [Pt++]|1|N[C@@H]2CCCC[C@H]2N|1; C1CC[C@
    @H]2[C@@H](C1)[NH2][Pt+2][NH2]2    		 CYCLOHEXANE-1(R),2(R)-DIAMINE-PLATINUM(II);
    OXALIPLATIN
    2058 1PU
    CHEMBL141247
    DB04186
    ZINC000003591058    		 2 C17 H16 N4 O2 InChI=1S/C17H16N4O2/c22-1
    6-11-5-3-6-12(15(11)13-7-
    4-10-21(13)16)19-17(23)20
    -14-8-1-2-9-18-14/h1-3,5-
    6,8-9,13H,4,7,10H2,(H2,18
    ,19,20,23)/t13-/m1/s1;
    KLVYMYQTRZCMLE-CYBMUJFWSA-N    		 c1ccnc(c1)NC(=O)Nc2cccc3c2[C@H]4CCCN4C3=
    O; O=C(Nc1ccccn1)Nc2cccc3C(=O)N4CCC[CH]4
    c23; c1ccnc(c1)NC(=O)Nc2cccc3c2C4CCCN4C3
    =O; O=C(Nc1ccccn1)Nc2cccc3C(=O)N4CCC[C@@
    H]4c23; O=C3c1c(c(ccc1)NC(=O)Nc2ncccc2)C
    4N3CCC4    		 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-PYRIDIN-2-YL-UREA;
    N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(PYRIDIN-2-YL)UREA
    2059 1PV
    CHEMBL3121193    		 11 C27 H25 B F2 N2 O6 S InChI=1S/C27H25BF2N2O6S/c
    1-31-27(33)25-20-12-19(16
    -4-5-16)23(13-24(20)38-26
    (25)17-6-8-18(29)9-7-17)3
    2(39(2,36)37)14-15-3-10-2
    1(28(34)35)22(30)11-15/h3
    ,6-13,16,34-35H,4-5,14H2,
    1-2H3,(H,31,33);
    GDSKPIAEYNJODX-UHFFFAOYSA-N    		 Fc1c(B(O)O)ccc(c1)CN(c4c(cc2c(oc(c2C(=O)
    NC)c3ccc(F)cc3)c4)C5CC5)S(=O)(=O)C; B(c1
    ccc(cc1F)CN(c2cc3c(cc2C4CC4)c(c(o3)c5ccc
    (cc5)F)C(=O)NC)S(=O)(=O)C)(O)O; CNC(=O)c
    1c(oc2cc(N(Cc3ccc(B(O)O)c(F)c3)[S](C)(=O
    )=O)c(cc12)C4CC4)c5ccc(F)cc5    		 [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid;
    GSK5852
    2060 1PW
    ZINC000056870937    		 12 C20 H40 N O6 P InChI=1S/C20H40NO6P/c1-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-20(23)19(21-18(2)
    22)17-27-28(24,25)26/h15-
    16,19-20,23H,3-14,17H2,1-
    2H3,(H,21,22)(H2,24,25,26
    )/b16-15+/t19-,20+/m0/s1;
    HWPZKJVGDYNEAW-QUDYQQOWSA-N    		 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P](O
    )(O)=O)NC(C)=O; CCCCCCCCCCCCCC=C[CH](O)[
    CH](CO[P](O)(O)=O)NC(C)=O; CCCCCCCCCCCCC
    /C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)C)O;
    O=C(NC(COP(=O)(O)O)C(O)/C=C/CCCCCCCCCCCC
    C)C; CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(
    =O)C)O    		 (2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
    2061 1PX
    ZINC000040165310    		 2 C34 H68 N O6 P InChI=1S/C34H68NO6P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    3-25-27-29-33(36)32(31-41
    -42(38,39)40)35-34(37)30-
    28-26-24-22-20-18-16-14-1
    2-10-8-6-4-2/h27,29,32-33
    ,36H,3-26,28,30-31H2,1-2H
    3,(H,35,37)(H2,38,39,40)/
    b29-27+/t32-,33+/m0/s1;
    UNRULDRRONAKLU-TURZORIXSA-N    		 O=C(NC(COP(=O)(O)O)C(O)/C=C/CCCCCCCCCCCC
    C)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)N
    [CH](CO[P](O)(O)=O)[CH](O)C=CCCCCCCCCCCC
    CC; CCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)O)C
    (C=CCCCCCCCCCCCCC)O; CCCCCCCCCCCCCCCC(=O
    )N[C@@H](CO[P](O)(O)=O)[C@H](O)\C=C\CCCC
    CCCCCCCCC; CCCCCCCCCCCCCCCC(=O)N[C@@H](C
    OP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O    		 (2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
    2062 1PY 0 C9 H8 O3 InChI=1/C9H8O3/c10-8(9(11
    )12)6-7-4-2-1-3-5-7/h1-5H
    ,6H2,(H,11,12)/f/h11H;
    BTNMPGBKDVTSJY-WXRBYKJCCU    		 c1ccc(cc1)CC(=O)C(=O)O; OC(=O)C(=O)Cc1cc
    ccc1; O=C(C(=O)O)Cc1ccccc1    		 2-OXO-3-PHENYLPROPIONIC ACID
    2063 1PZ
    ZINC000040165309    		 10 C30 H60 N O6 P InChI=1S/C30H60NO6P/c1-3-
    5-7-9-11-13-14-15-16-18-1
    9-21-23-25-29(32)28(27-37
    -38(34,35)36)31-30(33)26-
    24-22-20-17-12-10-8-6-4-2
    /h23,25,28-29,32H,3-22,24
    ,26-27H2,1-2H3,(H,31,33)(
    H2,34,35,36)/b25-23+/t28-
    ,29+/m0/s1;
    KXEMZGPJXBKYJP-VARSQMIESA-N    		 CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)
    O)NC(=O)CCCCCCCCCCC)O; CCCCCCCCCCCCC\C=C
    \[C@@H](O)[C@H](CO[P](O)(O)=O)NC(=O)CCCC
    CCCCCCC; O=C(NC(COP(=O)(O)O)C(O)/C=C/CCC
    CCCCCCCCCC)CCCCCCCCCCC; CCCCCCCCCCCCCC=C
    [CH](O)[CH](CO[P](O)(O)=O)NC(=O)CCCCCCCC
    CCC; CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(
    =O)CCCCCCCCCCC)O    		 (2S,3R,4E)-2-(dodecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
    2064 1Q0 10 C36 H70 N O6 P InChI=1S/C36H70NO6P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    2-24-26-28-30-32-36(39)37
    -34(33-43-44(40,41)42)35(
    38)31-29-27-25-23-21-19-1
    6-14-12-10-8-6-4-2/h17-18
    ,29,31,34-35,38H,3-16,19-
    28,30,32-33H2,1-2H3,(H,37
    ,39)(H2,40,41,42)/b18-17?
    ,31-29-/t34-,35+/m0/s1;
    HOOJDMQIUTXSPU-GINUSHNTSA-N    		 CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(=O)CC
    CCCCCC=CCCCCCCCC)O; O=C(NC(COP(=O)(O)O)C
    (O)\C=C/CCCCCCCCCCCCC)CCCCCCC/C=C/CCCCCC
    CC; CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)
    (O)=O)NC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCCC
    CCCCC\C=C/[C@@H](O)[C@H](CO[P](O)(O)=O)N
    C(=O)CCCCCCC/C=C/CCCCCCCC; CCCCCCCCCCCCC
    C=CC([C@H](COP(=O)(O)O)NC(=O)CCCCCCCC=CC
    CCCCCCC)O    		 (2S,3R,4Z)-3-hydroxy-2-[(9E)-octadec-9-enoylamino]octadec-4-en-1-yl dihydrogen phosphate
    2065 1Q1
    ZINC000098208007    		 1 C12 H12 F N O3 InChI=1S/C12H12FNO3/c1-7(
    15)4-9-6-11(14-17-9)8-2-3
    -12(16)10(13)5-8/h2-3,5,9
    ,16H,4,6H2,1H3/t9-/m1/s1;
    LDIXQWIEGSUIMD-SECBINFHSA-N    		 Fc1c(O)ccc(c1)C2=NOC(C2)CC(=O)C; CC(=O)C
    C1CC(=NO1)c2ccc(c(c2)F)O; CC(=O)C[C@@H]1
    CC(=NO1)c2ccc(c(c2)F)O; CC(=O)C[C@@H]1CC
    (=NO1)c2ccc(O)c(F)c2; CC(=O)C[CH]1CC(=NO
    1)c2ccc(O)c(F)c2    		 1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one
    2066 1Q2 6 C12 H14 F N O3 InChI=1S/C12H14FNO3/c1-7(
    15)4-9(16)6-11(14)8-2-3-1
    2(17)10(13)5-8/h2-3,5,9,1
    4,16-17H,4,6H2,1H3/b14-11
    -/t9-/m0/s1;
    DBWKEXPZAPNKOY-ZQQXWWNKSA-N    		 [H]/N=C(/C[C@H](CC(=O)C)O)\c1ccc(c(c1)F)
    O; CC(=O)C[CH](O)CC(=N)c1ccc(O)c(F)c1; C
    C(=O)C[C@H](O)CC(=N)c1ccc(O)c(F)c1; CC(=
    O)CC(CC(=N)c1ccc(c(c1)F)O)O; Fc1cc(C(=[N
    @H])CC(O)CC(=O)C)ccc1O    		 (4R,6Z)-6-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-6-iminohexan-2-one
    2067 1Q3
    ZINC000095920652    		 1 C16 H15 N7 O InChI=1S/C16H15N7O/c17-6-
    9-2-1-3-12(9)21-15-11-4-5
    -18-16(24)13(11)22-14(23-
    15)10-7-19-20-8-10/h5,7-9
    ,12H,1-4H2,(H,19,20)(H,21
    ,22,23)/t9-,12-/m0/s1;
    GGNYHYINELGWQU-CABZTGNLSA-N    		 c1c(cn[nH]1)c2nc3c(c(n2)NC4CCCC4C#N)CC=N
    C3=O; c1c(cn[nH]1)c2nc3c(c(n2)N[C@H]4CCC
    [C@H]4C#N)CC=NC3=O; O=C1N=CCc2c(N[C@H]3C
    CC[C@H]3C#N)nc(nc12)c4c[nH]nc4; N#CC4CCC
    C4Nc1nc(nc2c1CC=NC2=O)c3cnnc3; O=C1N=CCc
    2c(N[CH]3CCC[CH]3C#N)nc(nc12)c4c[nH]nc4    		 (1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile
    2068 1Q4
    CHEMBL2434989
    ZINC000095921424    		 2 C13 H16 N4 O InChI=1S/C13H16N4O/c18-13
    -11-10(6-7-14-13)12(16-8-
    15-11)17-9-4-2-1-3-5-9/h6
    -9H,1-5H2,(H,14,18)(H,15,
    16,17);
    FCTPOQHJQPWBOI-UHFFFAOYSA-N    		 c1nc2c(c(n1)NC3CCCCC3)C=CNC2=O; O=C1c2nc
    nc(c2C=CN1)NC3CCCCC3; O=C1NC=Cc2c(NC3CCC
    CC3)ncnc12    		 4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7H)-one
    2069 1Q5
    CHEMBL270948
    ZINC000014975027    		 6 C21 H30 N2 O InChI=1S/C21H30N2O/c1-8-1
    8(9-2)23-19-12-16(6)22-21
    (17(19)7)24-20-14(4)10-13
    (3)11-15(20)5/h10-12,18H,
    8-9H2,1-7H3,(H,22,23);
    VIZBSVDBNLAVAW-UHFFFAOYSA-N    		 O(c1c(cc(cc1C)C)C)c2nc(cc(c2C)NC(CC)CC)C
    ; CCC(CC)Nc1cc(nc(c1C)Oc2c(cc(cc2C)C)C)C
    ; CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C    		 3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)pyridin-4-amine
    2070 1Q6
    CHEMBL2430143
    ZINC000095921102    		 5 C17 H25 N5 O2 InChI=1S/C17H25N5O2/c1-11
    -3-13(21-16(19)5-11)8-23-
    10-15(7-18)24-9-14-4-12(2
    )6-17(20)22-14/h3-6,15H,7
    -10,18H2,1-2H3,(H2,19,21)
    (H2,20,22)/t15-/m0/s1;
    FVCUZJIKIIWHJD-HNNXBMFYSA-N    		 Cc1cc(nc(c1)N)COCC(CN)OCc2cc(cc(n2)N)C;
    Cc1cc(nc(c1)N)COC[C@H](CN)OCc2cc(cc(n2)N
    )C; Cc1cc(N)nc(COC[CH](CN)OCc2cc(C)cc(N)
    n2)c1; Cc1cc(N)nc(COC[C@H](CN)OCc2cc(C)c
    c(N)n2)c1; n1c(N)cc(cc1COCC(OCc2nc(N)cc(
    c2)C)CN)C    		 6,6'-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
    2071 1Q7
    CHEMBL2430144
    ZINC000095921100    		 4 C17 H25 N5 O2 InChI=1S/C17H25N5O2/c1-11
    -3-13(21-16(19)5-11)8-23-
    10-15(7-18)24-9-14-4-12(2
    )6-17(20)22-14/h3-6,15H,7
    -10,18H2,1-2H3,(H2,19,21)
    (H2,20,22)/t15-/m1/s1;
    FVCUZJIKIIWHJD-OAHLLOKOSA-N    		 Cc1cc(nc(c1)N)COCC(CN)OCc2cc(cc(n2)N)C;
    Cc1cc(nc(c1)N)COC[C@@H](CN)OCc2cc(cc(n2)
    N)C; Cc1cc(N)nc(COC[CH](CN)OCc2cc(C)cc(N
    )n2)c1; Cc1cc(N)nc(COC[C@@H](CN)OCc2cc(C
    )cc(N)n2)c1; n1c(N)cc(cc1COCC(OCc2nc(N)c
    c(c2)C)CN)C    		 6,6'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
    2072 1Q8
    ZINC000000236520    		 14 C8 H9 N O2 InChI=1S/C8H9NO2/c10-6-9-
    8(11)7-4-2-1-3-5-7/h1-5,1
    0H,6H2,(H,9,11);
    UOUBPDZUBVJZOQ-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)NCO; O=C(NCO)c1ccccc1; OC
    NC(=O)c1ccccc1    		 N-(hydroxymethyl)benzamide
    2073 1Q9
    ZINC000095921257    		 5 C12 H17 N5 O InChI=1S/C12H17N5O/c1-4-1
    8-11-9(3)5-8(2)6-10(11)7-
    13-12-14-16-17-15-12/h5-6
    H,4,7H2,1-3H3,(H2,13,14,1
    5,16,17);
    WHEQZFWVEMEFGH-UHFFFAOYSA-N    		 CCOc1c(cc(cc1CNc2[nH]nnn2)C)C; CCOc1c(C)
    cc(C)cc1CNc2[nH]nnn2; n1nnnc1NCc2c(OCC)c
    (cc(c2)C)C    		 N-(2-ethoxy-3,5-dimethylbenzyl)-1H-tetrazol-5-amine
    2074 1QA
    CHEMBL3310395
    ZINC000095920821    		 1 C19 H14 N4 O4 S InChI=1S/C19H14N4O4S/c20-
    8-11-6-14(24)17(21-9-11)1
    8-22-13(10-28-18)7-15(25)
    23-16(19(26)27)12-4-2-1-3
    -5-12/h1-6,9-10,16,24H,7H
    2,(H,23,25)(H,26,27)/t16-
    /m0/s1;
    KPGRSPXHOOAVBE-INIZCTEOSA-N    		 OC(=O)[CH](NC(=O)Cc1csc(n1)c2ncc(cc2O)C#
    N)c3ccccc3; c1ccc(cc1)C(C(=O)O)NC(=O)Cc2
    csc(n2)c3c(cc(cn3)C#N)O; c1ccc(cc1)[C@@H
    ](C(=O)O)NC(=O)Cc2csc(n2)c3c(cc(cn3)C#N)
    O; OC(=O)[C@@H](NC(=O)Cc1csc(n1)c2ncc(cc
    2O)C#N)c3ccccc3; O=C(O)C(c1ccccc1)NC(=O)
    Cc2nc(sc2)c3ncc(C#N)cc3O    		 (2S)-({[2-(5-cyano-3-hydroxypyridin-2-yl)-1,3-thiazol-4-yl]acetyl}amino)(phenyl)ethanoic acid
    2075 1QB
    ZINC000095920953    		 2 C11 H13 N O InChI=1S/C11H13NO/c1-8(13
    )12-11-6-5-9-3-2-4-10(9)7
    -11/h2-3,6H,4-5,7H2,1H3,(
    H,12,13);
    KSMIDXVYBNGOED-UHFFFAOYSA-N    		 CC(=O)NC1=CCC2=C(CC=C2)C1; CC(=O)NC1=CCC
    2=C(C1)CC=C2; O=C(NC2=CCC=1C=CCC=1C2)C    		 N-(4,7-dihydro-1H-inden-6-yl)acetamide
    2076 1QC
    CHEMBL2426574
    ZINC000096283892    		 2 C21 H28 N6 O4 S3 InChI=1S/C21H28N6O4S3/c1-
    4-5-17-14(12-32-21-26-18(
    22)11-19(23)27-21)25-20(3
    3-17)13-6-7-15(30-2)16(10
    -13)31-9-8-24-34(3,28)29/
    h6-7,10-11,24H,4-5,8-9,12
    H2,1-3H3,(H4,22,23,26,27);
    VWMTUHOSEYDVPP-UHFFFAOYSA-N    		 CCCc1c(nc(s1)c2ccc(c(c2)OCCNS(=O)(=O)C)O
    C)CSc3nc(cc(n3)N)N; CCCc1sc(nc1CSc2nc(N)
    cc(N)n2)c3ccc(OC)c(OCCN[S](C)(=O)=O)c3;
    O=S(=O)(NCCOc1c(OC)ccc(c1)c2nc(c(s2)CCC)
    CSc3nc(N)cc(n3)N)C    		 N-{2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide
    2077 1QD 14 C24 H28 I N6 O13 P2 InChI=1S/C24H27IN6O13P2/c
    25-13-3-1-2-11-6-30(5-4-1
    2(11)13)23-19(34)17(32)14
    (42-23)7-40-45(36,37)44-4
    6(38,39)41-8-15-18(33)20(
    35)24(43-15)31-10-29-16-2
    1(26)27-9-28-22(16)31/h1-
    6,9-10,14-15,17-20,23-24,
    32-35H,7-8H2,(H3-,26,27,2
    8,36,37,38,39)/p+1/t14-,1
    5-,17-,18-,19-,20-,23-,24
    -/m1/s1;
    XFPQIWOCIZLCML-PAXFUWABSA-O    		 Ic1cccc2c[n+](ccc21)C1OC(COP(=O)(O)OP(=O
    )(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)
    C1O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P]
    (O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O
    )[C@@H]4O)[n+]5ccc6c(I)cccc6c5)[C@@H](O)
    [C@H]3O; c1cc2c[n+](ccc2c(c1)I)[C@H]3[C@
    @H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O
    C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5nc
    nc6N)O)O)O)O; c1cc2c[n+](ccc2c(c1)I)C3C(
    C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n
    5cnc6c5ncnc6N)O)O)O)O; Nc1ncnc2n(cnc12)[
    CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4
    O[CH]([CH](O)[CH]4O)[n+]5ccc6c(I)cccc6c5
    )[CH](O)[CH]3O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(5-iodanylisoquinolin-2-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    2078 1QE
    CHEMBL3128241
    ZINC000098208009    		 3 C24 H22 N4 S2 InChI=1S/C24H22N4S2/c25-2
    3(21-9-3-13-29-21)27-19-7
    -1-5-17(15-19)11-12-18-6-
    2-8-20(16-18)28-24(26)22-
    10-4-14-30-22/h1-10,13-16
    H,11-12H2,(H2,25,27)(H2,2
    6,28);
    MNMWXAHXXVXJBB-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=N)c2cccs2)CCc3cccc(c3)NC(
    =N)c4cccs4; [H]/N=C(\Nc1cc(ccc1)CCc2cc(c
    cc2)N/C(=N/[H])/c3sccc3)/c4sccc4; N=C(Nc
    1cccc(CCc2cccc(NC(=N)c3sccc3)c2)c1)c4scc
    c4; s1cccc1C(=[N@H])Nc2cccc(c2)CCc3cc(cc
    c3)NC(=[N@H])c4sccc4    		 N,N'-(ethane-1,2-diyldibenzene-3,1-diyl)dithiophene-2-carboximidamide
    2079 1QF
    CHEMBL3128247
    ZINC000098208010    		 5 C27 H29 N5 S2 InChI=1S/C27H29N5S2/c1-2-
    32(19-21-6-3-7-23(18-21)3
    1-27(29)25-9-5-17-34-25)1
    5-14-20-10-12-22(13-11-20
    )30-26(28)24-8-4-16-33-24
    /h3-13,16-18H,2,14-15,19H
    2,1H3,(H2,28,30)(H2,29,31
    );
    ZAOJVZLLICOZMJ-UHFFFAOYSA-N    		 [H]/N=C(\c1cccs1)/Nc2ccc(cc2)CCN(CC)Cc3c
    ccc(c3)N/C(=N/[H])/c4cccs4; CCN(CCc1ccc(
    NC(=N)c2sccc2)cc1)Cc3cccc(NC(=N)c4sccc4)
    c3; s1cccc1C(=[N@H])Nc2ccc(cc2)CCN(CC)Cc
    3cc(ccc3)NC(=[N@H])c4sccc4; CCN(CCc1ccc(
    cc1)NC(=N)c2cccs2)Cc3cccc(c3)NC(=N)c4ccc
    s4    		 N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
    2080 1QG
    ZINC000095921279    		 4 C19 H19 F N4 O InChI=1S/C19H19FN4O/c1-24
    -11-16(19(23-24)13-2-4-15
    (20)5-3-13)14-6-7-21-17(1
    0-14)18-12-25-9-8-22-18/h
    2-7,10-11,18,22H,8-9,12H2
    ,1H3/t18-/m1/s1;
    ZVSNVLKUNCNJEG-GOSISDBHSA-N    		 Cn1cc(c2ccnc(c2)[C@H]3COCCN3)c(n1)c4ccc(
    F)cc4; Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc(c3)
    C4COCCN4; Fc1ccc(cc1)c2nn(cc2c3cc(ncc3)C
    4NCCOC4)C; Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc
    (c3)[C@H]4COCCN4; Cn1cc(c2ccnc(c2)[CH]3C
    OCCN3)c(n1)c4ccc(F)cc4    		 (3S)-3-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}morpholine
    2081 1QI 0 C15 H23 N O3 InChI=1S/C15H23NO3/c1-10(
    2)14(16)13(17)9-12(15(18)
    19)8-11-6-4-3-5-7-11/h3-7
    ,10,12-14,17H,8-9,16H2,1-
    2H3,(H,18,19)/t12-,13+,14
    +/m1/s1;
    NTLNICDVBOLIQC-RDBSUJKOSA-N    		 CC(C)C(C(CC(Cc1ccccc1)C(=O)O)O)N; CC(C)[
    CH](N)[CH](O)C[CH](Cc1ccccc1)C(O)=O; CC(
    C)[C@H](N)[C@@H](O)C[C@@H](Cc1ccccc1)C(O
    )=O; CC(C)[C@@H]([C@H](C[C@@H](Cc1ccccc1
    )C(=O)O)O)N    		 (2R,4S,5S)-5-azanyl-6-methyl-4-oxidanyl-2-(phenylmethyl)heptanoic acid
    2082 1QJ
    ZINC000095920746    		 2 C15 H12 F N3 O InChI=1S/C15H12FN3O/c16-1
    2-3-1-10(2-4-12)15-14(8-1
    8-19-15)11-5-6-17-13(7-11
    )9-20/h1-8,20H,9H2,(H,18,
    19);
    RKBVIYAYFDBXIL-UHFFFAOYSA-N    		 OCc1cc(ccn1)c2c[nH]nc2c3ccc(F)cc3; c1cc(
    ccc1c2c(c[nH]n2)c3ccnc(c3)CO)F; Fc3ccc(c
    1nncc1c2ccnc(c2)CO)cc3    		 {4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridin-2-yl}methanol
    2083 1QK
    ZINC000103522275    		 12 C21 H29 N6 O2 InChI=1S/C21H29N6O2/c1-2-
    17-14-23-27-19(22-13-16-6
    -5-9-25(29)15-16)12-20(24
    -21(17)27)26-10-4-3-7-18(
    26)8-11-28/h5-6,9,12,14-1
    5,18,22,28-29H,2-4,7-8,10
    -11,13H2,1H3/q+1/t18-/m0/
    s1;
    WBUFFOKXERTKGU-SFHVURJKSA-N    		 CCc1cnn2c(NCc3ccc[n+](O)c3)cc(nc12)N4CCC
    C[CH]4CCO; CCc1cnn2c1nc(cc2NCc3ccc[n+](c
    3)O)N4CCCCC4CCO; n2c(cc(NCc1ccc[n+](O)c1
    )n3ncc(c23)CC)N4C(CCO)CCCC4; CCc1cnn2c1n
    c(cc2NCc3ccc[n+](c3)O)N4CCCC[C@H]4CCO; C
    Cc1cnn2c(NCc3ccc[n+](O)c3)cc(nc12)N4CCCC
    [C@H]4CCO    		 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium;
    DINACICLIB
    2084 1QL 5 C16 H19 N3 O7 S2 InChI=1S/C16H19N3O7S2/c1-
    25-16(8-20,19-11(21)5-10-
    3-2-4-27-10)14-18-12(13(2
    2)23)9(7-28-14)6-26-15(17
    )24/h2-4,8,14,18H,5-7H2,1
    H3,(H2,17,24)(H,19,21)(H,
    22,23)/t14-,16+/m1/s1;
    IYZWSAWEHPQLHS-ZBFHGGJFSA-N    		 CO[C](NC(=O)Cc1sccc1)(C=O)[CH]2NC(=C(COC
    (N)=O)CS2)C(O)=O; COC(C=O)(C1NC(=C(CS1)C
    OC(=O)N)C(=O)O)NC(=O)Cc2cccs2; CO[C@@](N
    C(=O)Cc1sccc1)(C=O)[C@@H]2NC(=C(COC(N)=O
    )CS2)C(O)=O; O=CC(OC)(NC(=O)Cc1sccc1)C2S
    CC(=C(N2)C(=O)O)COC(=O)N; CO[C@@](C=O)([
    C@@H]1NC(=C(CS1)COC(=O)N)C(=O)O)NC(=O)Cc
    2cccs2    		 (2R)-5-[(carbamoyloxy)methyl]-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
    Cefoxitin, bound form
    2085 1QM
    CHEMBL2420703
    ZINC000095921280    		 4 C18 H17 F N4 O InChI=1S/C18H17FN4O/c1-23
    -11-15(17(22-23)12-2-4-13
    (19)5-3-12)14-6-7-21-16-1
    0-20-8-9-24-18(14)16/h2-7
    ,11,20H,8-10H2,1H3;
    RDUXJEGWTNOYDA-UHFFFAOYSA-N    		 Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3OCCNC4;
    Cn1cc(c2ccnc3CNCCOc23)c(n1)c4ccc(F)cc4;
    Fc1ccc(cc1)c2nn(cc2c4ccnc3c4OCCNC3)C    		 9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine
    2086 1QN
    CHEMBL2420702
    ZINC000095921289    		 2 C17 H17 F N4 InChI=1S/C17H17FN4/c1-19-
    10-15-9-13(7-8-20-15)16-1
    1-22(2)21-17(16)12-3-5-14
    (18)6-4-12/h3-9,11,19H,10
    H2,1-2H3;
    UEPOHWWKVBWCFV-UHFFFAOYSA-N    		 Fc3ccc(c1nn(cc1c2ccnc(c2)CNC)C)cc3; CNCc
    1cc(ccn1)c2cn(nc2c3ccc(cc3)F)C; CNCc1cc(
    ccn1)c2cn(C)nc2c3ccc(F)cc3    		 1-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}-N-methylmethanamine
    2087 1QO
    ZINC000095920868    		 2 C16 H14 N4 InChI=1S/C16H14N4/c1-2-5-
    13(6-3-1)11-19-16-18-10-8
    -15(20-16)14-7-4-9-17-12-
    14/h1-10,12H,11H2,(H,18,1
    9,20);
    JTYLHRZXSYVYMO-UHFFFAOYSA-N    		 C(Nc1nccc(n1)c2cccnc2)c3ccccc3; n1c(ccnc
    1NCc2ccccc2)c3cccnc3; c1ccc(cc1)CNc2nccc
    (n2)c3cccnc3    		 N-benzyl-4-(pyridin-3-yl)pyrimidin-2-amine
    2088 1QP
    CHEMBL2326880
    ZINC000004271746    		 1 C10 H10 N2 O2 InChI=1S/C10H10N2O2/c1-2-
    14-10(13)8-7-11-12-6-4-3-
    5-9(8)12/h3-7H,2H2,1H3;
    IDHMFSBXNNIWCT-UHFFFAOYSA-N    		 CCOC(=O)c1cnn2ccccc12; CCOC(=O)c1cnn2c1c
    ccc2; O=C(OCC)c1c2ccccn2nc1    		 ethyl pyrazolo[1,5-a]pyridine-3-carboxylate
    2089 1QQ
    DB15833
    ZINC000001532715    		 6 C6 H10 O3 InChI=1S/C6H10O3/c1-3-4(2
    )5(7)6(8)9/h4H,3H2,1-2H3,
    (H,8,9)/t4-/m0/s1;
    JVQYSWDUAOAHFM-BYPYZUCNSA-N    		 CC[C@H](C)C(=O)C(O)=O; CCC(C)C(=O)C(=O)O
    ; CC[CH](C)C(=O)C(O)=O; CC[C@H](C)C(=O)C
    (=O)O; O=C(C(=O)O)C(C)CC    		 (3S)-3-methyl-2-oxopentanoic acid
    2090 1QR
    CHEMBL2420670
    ZINC000095920764    		 2 C20 H22 N4 O3 S InChI=1S/C20H22N4O3S/c25-
    20(19-12-16-14-21-9-8-18(
    16)23-19)22-13-15-4-6-17(
    7-5-15)28(26,27)24-10-2-1
    -3-11-24/h4-9,12,14,23H,1
    -3,10-11,13H2,(H,22,25);
    AOQJDTPGTHTUAQ-UHFFFAOYSA-N    		 c1cc(ccc1CNC(=O)c2cc3cnccc3[nH]2)S(=O)(=
    O)N4CCCCC4; O=C(NCc1ccc(cc1)[S](=O)(=O)N
    2CCCCC2)c3[nH]c4ccncc4c3; O=S(=O)(c1ccc(
    cc1)CNC(=O)c3cc2cnccc2n3)N4CCCCC4    		 N-[4-(piperidin-1-ylsulfonyl)benzyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
    2091 1QS
    CHEMBL2420629
    ZINC000095920765    		 8 C21 H15 F2 N3 O3 S InChI=1S/C21H15F2N3O3S/c2
    2-16-9-17(23)11-19(10-16)
    30(28,29)18-4-1-14(2-5-18
    )12-25-21(27)15-3-6-20-24
    -7-8-26(20)13-15/h1-11,13
    H,12H2,(H,25,27);
    XRDVXQQZLHVEQZ-UHFFFAOYSA-N    		 c1cc(ccc1CNC(=O)c2ccc3nccn3c2)S(=O)(=O)c
    4cc(cc(c4)F)F; Fc1cc(F)cc(c1)[S](=O)(=O)
    c2ccc(CNC(=O)c3ccc4nccn4c3)cc2; Fc1cc(cc
    (F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3ccc4nc
    cn4c3    		 N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-6-carboxamide
    2092 1QT
    CHEMBL2407345
    ZINC000096273405    		 3 C32 H44 N2 O3 InChI=1S/C32H44N2O3/c1-2-
    23-14-15-30-26(19-23)28(2
    1-32(37-30)16-9-17-32)33-
    22-29(35)27-20-25-12-8-11
    -24(18-25)10-6-4-3-5-7-13
    -31(36)34-27/h8,11-12,14-
    15,18-19,27-29,33,35H,2-7
    ,9-10,13,16-17,20-22H2,1H
    3,(H,34,36)/t27-,28-,29+/
    m0/s1;
    QPAQZVPVDCXNCF-YTCPBCGMSA-N    		 CCc1ccc2OC3(CCC3)C[CH](NC[CH](O)[CH]4Cc5
    cccc(CCCCCCCC(=O)N4)c5)c2c1; CCc1ccc2c(c
    1)C(CC3(O2)CCC3)NCC(C4Cc5cccc(c5)CCCCCCC
    C(=O)N4)O; O=C2NC(Cc1cccc(c1)CCCCCCC2)C(
    O)CNC3c5c(OC4(C3)CCC4)ccc(c5)CC; CCc1ccc
    2c(c1)[C@H](CC3(O2)CCC3)NC[C@H]([C@@H]4C
    c5cccc(c5)CCCCCCCC(=O)N4)O; CCc1ccc2OC3(
    CCC3)C[C@H](NC[C@@H](O)[C@@H]4Cc5cccc(CC
    CCCCCC(=O)N4)c5)c2c1    		 (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one
    2093 1QU
    CHEMBL2407494
    ZINC000096273413    		 3 C33 H37 F3 N4 O4 InChI=1S/C33H37F3N4O4/c34
    -33(35,36)25-11-6-10-23(1
    6-25)19-37-20-29(41)27(17
    -22-8-2-1-3-9-22)38-31(43
    )24-18-28(39-15-7-14-30(3
    9)42)32(44)40(21-24)26-12
    -4-5-13-26/h1-3,6,8-11,16
    ,18,21,26-27,29,37,41H,4-
    5,7,12-15,17,19-20H2,(H,3
    8,43)/t27-,29+/m0/s1;
    QKLJNYJRYSKKKP-LMSSTIIKSA-N    		 c1ccc(cc1)CC(C(CNCc2cccc(c2)C(F)(F)F)O)N
    C(=O)C3=CN(C(=O)C(=C3)N4CCCC4=O)C5CCCC5;
    c1ccc(cc1)C[C@@H]([C@@H](CNCc2cccc(c2)C
    (F)(F)F)O)NC(=O)C3=CN(C(=O)C(=C3)N4CCCC4
    =O)C5CCCC5; O[CH](CNCc1cccc(c1)C(F)(F)F)
    [CH](Cc2ccccc2)NC(=O)C3=CN(C4CCCC4)C(=O)
    C(=C3)N5CCCC5=O; FC(F)(F)c1cccc(c1)CNCC(
    O)C(NC(=O)C2=CN(C(=O)C(=C2)N3C(=O)CCC3)C
    4CCCC4)Cc5ccccc5; O[C@H](CNCc1cccc(c1)C(
    F)(F)F)[C@H](Cc2ccccc2)NC(=O)C3=CN(C4CCC
    C4)C(=O)C(=C3)N5CCCC5=O    		 1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrrolidin-1-yl)-1,6-dihydropyridine-3-carboxamide;
    N-((1S,2R)-1-benzyl-2-hydroxy-3-((3-trifluoromethyl)benzyl)amino)propyl)-1-cyclopentyl-6-oxo-5-(2-oxo-1-pyrrolidinyl)-1,6-dihydro-3-pyridinecarboxamide
    2094 1QV
    ZINC000095920634    		 1 C7 H2 F4 N2 O2 S2 InChI=1S/C7H2F4N2O2S2/c8-
    1-2(9)4(11)6-5(3(1)10)13-
    7(16-6)17(12,14)15/h(H2,1
    2,14,15);
    LKDBBZQZZJMNJW-UHFFFAOYSA-N    		 O=S(=O)(c1nc2c(F)c(F)c(F)c(F)c2s1)N; N[S
    ](=O)(=O)c1sc2c(F)c(F)c(F)c(F)c2n1; c12c
    (c(c(c(c1sc(n2)S(=O)(=O)N)F)F)F)F    		 4,5,6,7-tetrafluoro-1,3-benzothiazole-2-sulfonamide
    2095 1QW
    ZINC000008437476    		 2 C15 H30 O4 InChI=1S/C15H30O4/c1-2-3-
    4-5-6-7-8-9-10-11-15(18)1
    9-13-14(17)12-16/h14,16-1
    7H,2-13H2,1H3/t14-/m1/s1;
    ARIWANIATODDMH-CQSZACIVSA-N    		 CCCCCCCCCCCC(=O)OC[C@H](O)CO; O=C(OCC(O)
    CO)CCCCCCCCCCC; CCCCCCCCCCCC(=O)OC[C@@H]
    (CO)O; CCCCCCCCCCCC(=O)OC[CH](O)CO; CCCC
    CCCCCCCC(=O)OCC(CO)O    		 (2R)-2,3-dihydroxypropyl dodecanoate;
    1-Lauroyl-rac-glycerol
    2096 1QX
    ZINC000098208011    		 2 C15 H32 N3 O3 P InChI=1S/C15H32N3O3P/c1-2
    -3-4-5-6-7-8-9-10-11-14-2
    1-22(19,20)15-12-13-17-18
    -16/h2-15H2,1H3,(H,19,20);
    AGXZEEFRFDZECI-UHFFFAOYSA-N    		 CCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=[N-]; [
    N-]=[N+]=N\CCCP(=O)(OCCCCCCCCCCCC)O; CCC
    CCCCCCCCCOP(=O)(CCCN=[N+]=[N-])O    		 dodecyl hydrogen (S)-(3-azidopropyl)phosphonate
    2097 1QY
    ZINC000098208012    		 4 C17 H36 N3 O3 P InChI=1S/C17H36N3O3P/c1-2
    -3-4-5-6-7-8-9-10-11-12-1
    3-16-23-24(21,22)17-14-15
    -19-20-18/h2-17H2,1H3,(H,
    21,22);
    VPIQHARZTFLBCM-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCO[P@@](=O)(CCCN=[N+]=[N-])
    O; [N-]=[N+]=N\CCCP(=O)(OCCCCCCCCCCCCCC)
    O; CCCCCCCCCCCCCCOP(=O)(CCCN=[N+]=[N-])O
    ; CCCCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=[N-
    ]    		 tetradecyl hydrogen (R)-(3-azidopropyl)phosphonate
    2098 1QZ
    ZINC000095591779    		 1 C26 H25 N5 O InChI=1S/C26H25N5O/c1-4-2
    4-23(25(27)31-26(28)30-24
    )9-8-16(2)18-12-19(14-20(
    13-18)32-3)21-7-5-6-17-15
    -29-11-10-22(17)21/h5-7,1
    0-16H,4H2,1-3H3,(H4,27,28
    ,30,31)/t16-/m1/s1;
    MGLLCDAARSVGLO-MRXNPFEDSA-N    		 CCc1c(c(nc(n1)N)N)C#C[C@@H](C)c2cc(cc(c2
    )OC)c3cccc4c3ccnc4; CCc1nc(N)nc(N)c1C#C[
    C@@H](C)c2cc(OC)cc(c2)c3cccc4cnccc34; CC
    c1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3c
    ccc4c3ccnc4; CCc1nc(N)nc(N)c1C#C[CH](C)c
    2cc(OC)cc(c2)c3cccc4cnccc34; n4c(c(C#CC(
    c3cc(c2c1ccncc1ccc2)cc(OC)c3)C)c(nc4N)N)
    CC    		 6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
    2099 1R0
    CHEMBL2335420
    ZINC000095589915    		 1 C25 H23 N5 O InChI=1S/C25H23N5O/c1-3-2
    3-22(24(26)30-25(27)29-23
    )9-4-6-16-12-18(14-19(13-
    16)31-2)20-8-5-7-17-15-28
    -11-10-21(17)20/h5,7-8,10
    -15H,3,6H2,1-2H3,(H4,26,2
    7,29,30);
    IZQBFFXMDOOSIE-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3cc
    cc4c3ccnc4; CCc1nc(N)nc(N)c1C#CCc2cc(OC)
    cc(c2)c3cccc4cnccc34; n4c(c(C#CCc3cc(c2c
    1ccncc1ccc2)cc(OC)c3)c(nc4N)N)CC    		 6-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
    2100 1R1
    ZINC000098208013    		 4 C19 H40 N3 O3 P InChI=1S/C19H40N3O3P/c1-2
    -3-4-5-6-7-8-9-10-11-12-1
    3-14-15-18-25-26(23,24)19
    -16-17-21-22-20/h2-19H2,1
    H3,(H,23,24);
    HEAPPSCQSYJNSZ-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCOP(=O)(CCCN=[N+]=[N-])O;
    CCCCCCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=[N
    -]; [N-]=[N+]=N\CCCP(=O)(OCCCCCCCCCCCCCC
    CC)O    		 hexadecyl hydrogen (R)-(3-azidopropyl)phosphonate
    2101 1R2
    ZINC000098208014    		 23 C13 H9 N O6 InChI=1S/C13H9NO6/c15-10-
    4-8(13(16)17)5-12(7-10)20
    -11-3-1-2-9(6-11)14(18)19
    /h1-7,15H,(H,16,17);
    KGFXJYALKCBPSP-UHFFFAOYSA-N    		 O=C(O)c2cc(Oc1cccc(c1)[N+]([O-])=O)cc(O)
    c2; c1cc(cc(c1)Oc2cc(cc(c2)O)C(=O)O)[N+]
    (=O)[O-]; OC(=O)c1cc(O)cc(Oc2cccc(c2)[N+
    ]([O-])=O)c1    		 3-hydroxy-5-(3-nitrophenoxy)benzoic acid
    2102 1R3
    ZINC000103522307    		 6 C21 H45 N2 O9 P S InChI=1S/C21H45N2O9PS/c1-
    4-5-6-7-8-9-10-15-34(30,3
    1)16-11-13-22-18(24)12-14
    -23-20(26)19(25)21(2,3)17
    -32-33(27,28)29/h19,25,30
    -31H,4-17H2,1-3H3,(H,22,2
    4)(H,23,26)(H2,27,28,29)/
    t19-/m0/s1;
    ZGCXUZRDGZYOOW-IBGZPJMESA-N    		 CCCCCCCCCS(CCCNC(=O)CCNC(=O)C(C(C)(C)COP
    (=O)(O)O)O)(O)O; CCCCCCCCCS(CCCNC(=O)CCN
    C(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)(O)O; O
    =C(NCCCS(O)(O)CCCCCCCCC)CCNC(=O)C(O)C(C)
    (C)COP(=O)(O)O; CCCCCCCCC[S](O)(O)CCCNC(
    =O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O;
    CCCCCCCCC[S](O)(O)CCCNC(=O)CCNC(=O)[C@H]
    (O)C(C)(C)CO[P](O)(O)=O    		 N-{3-[dihydroxy(nonyl)-lambda~4~-sulfanyl]propyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
    2103 1R4
    ZINC000095920733    		 1 C18 H22 N4 O9 S InChI=1S/C18H22N4O9S/c19-
    12(18(28)29)5-6-15(24)21-
    13(17(27)20-7-16(25)26)8-
    32-9-14(23)10-1-3-11(4-2-
    10)22(30)31/h1-4,12-13H,5
    -9,19H2,(H,20,27)(H,21,24
    )(H,25,26)(H,28,29)/t12-,
    13-/m0/s1;
    DFOFAMKKGYFIOO-STQMWFEESA-N    		 c1cc(ccc1C(=O)CSCC(C(=O)NCC(=O)O)NC(=O)C
    CC(C(=O)O)N)[N+](=O)[O-]; N[C@@H](CCC(=O
    )N[C@@H](CSCC(=O)c1ccc(cc1)[N+]([O-])=O)
    C(=O)NCC(O)=O)C(O)=O; c1cc(ccc1C(=O)CSC[
    C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)
    O)N)[N+](=O)[O-]; N[CH](CCC(=O)N[CH](CSC
    C(=O)c1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=
    O)C(O)=O; O=[N+]([O-])c1ccc(C(=O)CSCC(C(
    =O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)cc1    		 L-gamma-glutamyl-S-[2-(4-nitrophenyl)-2-oxoethyl]-L-cysteinylglycine;
    S-(4-nitrophenacyl)glutathione
    2104 1R5
    CHEMBL2386739
    ZINC000095920752    		 1 C15 H10 F N O2 InChI=1S/C15H10FNO2/c16-1
    2-5-3-9(4-6-12)10-1-2-11-
    8-14(18)15(19)17-13(11)7-
    10/h1-8,18H,(H,17,19);
    YFFXAOFQLPIPER-UHFFFAOYSA-N    		 OC1=Cc2ccc(cc2NC1=O)c3ccc(F)cc3; c1cc(cc
    c1c2ccc3c(c2)NC(=O)C(=C3)O)F; Fc3ccc(c1c
    cc2c(c1)NC(=O)C(O)=C2)cc3    		 7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one
    2105 1R6
    CHEMBL2407488
    ZINC000096273403    		 1 C34 H41 N3 O4 InChI=1S/C34H41N3O4/c1-2-
    23-10-12-31-27(18-23)29(2
    0-34(41-31)14-6-15-34)35-
    21-30(38)28-19-25-9-5-8-2
    4(17-25)7-3-4-16-37-22-26
    (33(40)36-28)11-13-32(37)
    39/h5,8-13,17-18,22,28-30
    ,35,38H,2-4,6-7,14-16,19-
    21H2,1H3,(H,36,40)/t28-,2
    9-,30+/m0/s1;
    LCSGKLXXIKDHLA-OIFRRMEBSA-N    		 CCc1ccc2OC3(CCC3)C[CH](NC[CH](O)[CH]4Cc5
    cccc(CCCC[N]6C=C(C=CC6=O)C(=O)N4)c5)c2c1
    ; O=C1C=CC3=CN1CCCCc2cccc(c2)CC(NC3=O)C(
    O)CNC4c6c(OC5(C4)CCC5)ccc(c6)CC; CCc1ccc
    2OC3(CCC3)C[C@H](NC[C@@H](O)[C@@H]4Cc5cc
    cc(CCCC[N@@]6C=C(C=CC6=O)C(=O)N4)c5)c2c1
    ; CCc1ccc2c(c1)C(CC3(O2)CCC3)NCC(C4Cc5cc
    cc(c5)CCCCN6C=C(C=CC6=O)C(=O)N4)O; CCc1c
    cc2c(c1)[C@H](CC3(O2)CCC3)NC[C@H]([C@@H]
    4Cc5cccc(c5)CCCCN6C=C(C=CC6=O)C(=O)N4)O    		 (12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione
    2106 1R7
    ZINC000095920766    		 2 C25 H30 N4 O4 S InChI=1S/C25H30N4O4S/c30-
    25(29-17-20-5-10-26-16-21
    (20)18-29)27-15-19-1-3-23
    (4-2-19)34(31,32)24-6-11-
    28(12-7-24)22-8-13-33-14-
    9-22/h1-5,10,16-18,22,24H
    ,6-9,11-15H2,(H,27,30);
    MQRGBJFQXJYKOD-UHFFFAOYSA-N    		 c1cc(ccc1CNC(=O)n2cc3ccncc3c2)S(=O)(=O)C
    4CCN(CC4)C5CCOCC5; O=C(n2cc1ccncc1c2)NCc
    3ccc(cc3)S(=O)(=O)C5CCN(C4CCOCC4)CC5; O=
    C(NCc1ccc(cc1)[S](=O)(=O)C2CCN(CC2)C3CCO
    CC3)n4cc5ccncc5c4    		 N-(4-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]sulfonyl}benzyl)-2H-pyrrolo[3,4-c]pyridine-2-carboxamide
    2107 1R8
    CHEMBL2407344
    ZINC000095921203    		 3 C31 H42 N2 O3 InChI=1S/C31H42N2O3/c1-2-
    22-13-14-29-25(18-22)27(2
    0-31(36-29)15-8-16-31)32-
    21-28(34)26-19-24-11-7-10
    -23(17-24)9-5-3-4-6-12-30
    (35)33-26/h7,10-11,13-14,
    17-18,26-28,32,34H,2-6,8-
    9,12,15-16,19-21H2,1H3,(H
    ,33,35)/t26-,27-,28+/m0/s
    1;
    NUISAGYICVEVAE-HZFUHODCSA-N    		 CCc1ccc2c(c1)C(CC3(O2)CCC3)NCC(C4Cc5cccc
    (c5)CCCCCCC(=O)N4)O; CCc1ccc2OC3(CCC3)C[
    CH](NC[CH](O)[CH]4Cc5cccc(CCCCCCC(=O)N4)
    c5)c2c1; O=C2NC(Cc1cccc(c1)CCCCCC2)C(O)C
    NC3c5c(OC4(C3)CCC4)ccc(c5)CC; CCc1ccc2c(
    c1)[C@H](CC3(O2)CCC3)NC[C@H]([C@@H]4Cc5c
    ccc(c5)CCCCCCC(=O)N4)O; CCc1ccc2OC3(CCC3
    )C[C@H](NC[C@@H](O)[C@@H]4Cc5cccc(CCCCCC
    C(=O)N4)c5)c2c1    		 (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one
    2108 1R9
    CHEMBL2401978    		 2 C21 H18 Cl N3 O2 S InChI=1S/C21H18ClN3O2S/c1
    -12-6-7-13(19(26)24-14-8-
    9-14)10-17(12)25-20(27)18
    -11-23-21(28-18)15-4-2-3-
    5-16(15)22/h2-7,10-11,14H
    ,8-9H2,1H3,(H,24,26)(H,25
    ,27);
    ZQXGAYYYCBUPSG-UHFFFAOYSA-N    		 O=C(NC1CC1)c2cc(c(cc2)C)NC(=O)c3sc(nc3)c
    4c(Cl)cccc4; Cc1ccc(cc1NC(=O)c2cnc(s2)c3
    ccccc3Cl)C(=O)NC4CC4; Cc1ccc(cc1NC(=O)c2
    sc(nc2)c3ccccc3Cl)C(=O)NC4CC4    		 2-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,3-thiazole-5-carboxamide
    2109 1RA
    CHEMBL2402005
    ZINC000095921256    		 4 C23 H23 N3 O4 InChI=1S/C23H23N3O4/c1-3-
    30-23(29)26-11-10-15-6-7-
    17(13-20(15)26)22(28)25-1
    9-12-16(5-4-14(19)2)21(27
    )24-18-8-9-18/h4-7,10-13,
    18H,3,8-9H2,1-2H3,(H,24,2
    7)(H,25,28);
    SNCXIBOVAVIFGA-UHFFFAOYSA-N    		 CCOC(=O)n1ccc2ccc(cc12)C(=O)Nc3cc(ccc3C)
    C(=O)NC4CC4; O=C(NC1CC1)c2cc(c(cc2)C)NC(
    =O)c3ccc4c(c3)n(cc4)C(=O)OCC; CCOC(=O)n1
    ccc2c1cc(cc2)C(=O)Nc3cc(ccc3C)C(=O)NC4CC
    4    		 ethyl 6-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl}-1H-indole-1-carboxylate
    2110 1RB
    DB03079
    ZINC000005940363    		 1 C12 H15 N2 O7 P InChI=1S/C12H15N2O7P/c15-
    10-9(5-20-22(17,18)19)21-
    12(11(10)16)14-6-13-7-3-1
    -2-4-8(7)14/h1-4,6,9-12,1
    5-16H,5H2,(H2,17,18,19)/t
    9-,10-,11-,12+/m1/s1;
    YPYFPLLZCVEYCS-KKOKHZNYSA-N    		 O=P(O)(O)OCC3OC(n2cnc1ccccc12)C(O)C3O; c
    1ccc2c(c1)ncn2C3C(C(C(O3)COP(=O)(O)O)O)O
    ; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)
    n2cnc3ccccc23; O[C@H]1[C@@H](O)[C@H](O[C
    @@H]1CO[P](O)(O)=O)n2cnc3ccccc23; c1ccc2
    c(c1)ncn2[C@@H]3[C@@H]([C@@H]([C@H](O3)C
    OP(=O)(O)O)O)O    		 1-ALPHA-D-RIBOFURANOSYL-BENZIMIAZOLE-5'-PHOSPHATE;
    ALPHA-RIBAZOLE-5'-PHOSPHATE DERIVATIVE
    2111 1RC
    CHEMBL565861
    ZINC000036520242    		 2 C18 H17 Cl N2 O4 InChI=1S/C18H17ClN2O4/c1-
    2-20-17(24)16-11-6-4-3-5-
    10(11)9-21(16)18(25)12-7-
    13(19)15(23)8-14(12)22/h3
    -8,16,22-23H,2,9H2,1H3,(H
    ,20,24)/t16-/m1/s1;
    QITRQXXSCAOQLZ-MRXNPFEDSA-N    		 Clc1cc(c(O)cc1O)C(=O)N3C(c2ccccc2C3)C(=O
    )NCC; CCNC(=O)[CH]1N(Cc2ccccc12)C(=O)c3c
    c(Cl)c(O)cc3O; CCNC(=O)[C@@H]1N(Cc2ccccc
    12)C(=O)c3cc(Cl)c(O)cc3O; CCNC(=O)C1c2cc
    ccc2CN1C(=O)c3cc(c(cc3O)O)Cl; CCNC(=O)[C
    @H]1c2ccccc2CN1C(=O)c3cc(c(cc3O)O)Cl    		 (1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl-2,3-dihydro-1H-isoindole-1-carboxamide;
    (1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide
    2112 1RD
    CHEMBL3114723
    ZINC000098208015    		 2 C23 H36 N6 O4 S2 InChI=1S/C23H36N6O4S2/c1-
    15(2)19(28-22(31)29(5)11-
    17-13-34-21(27-17)16(3)4)
    20(30)25-8-6-7-9-26-23(32
    )33-12-18-10-24-14-35-18/
    h10,13-16,19H,6-9,11-12H2
    ,1-5H3,(H,25,30)(H,26,32)
    (H,28,31)/t19-/m0/s1;
    OWSUPSVMUSHQHC-IBGZPJMESA-N    		 CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(
    =O)NCCCCNC(=O)OCc2cncs2; CC(C)c1nc(cs1)C
    N(C)C(=O)NC(C(C)C)C(=O)NCCCCNC(=O)OCc2cn
    cs2; CC(C)[CH](NC(=O)N(C)Cc1csc(n1)C(C)C
    )C(=O)NCCCCNC(=O)OCc2scnc2; O=C(OCc1scnc
    1)NCCCCNC(=O)C(NC(=O)N(Cc2nc(sc2)C(C)C)C
    )C(C)C; CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C
    (C)C)C(=O)NCCCCNC(=O)OCc2scnc2    		 N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-(4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}butyl)-L-valinamide
    2113 1RE
    ZINC000095921008    		 1 C22 H30 N6 O4 InChI=1S/C22H30N6O4/c1-16
    (2)6-10-31-19-14-18(5-4-1
    7(19)15-23)24-20-25-21(29
    -3)27-22(26-20)32-13-9-28
    -7-11-30-12-8-28/h4-5,14,
    16H,6-13H2,1-3H3,(H,24,25
    ,26,27);
    VZBHPTCAQDOYJZ-UHFFFAOYSA-N    		 N#Cc1ccc(cc1OCCC(C)C)Nc3nc(OCCN2CCOCC2)n
    c(OC)n3; CC(C)CCOc1cc(ccc1C#N)Nc2nc(nc(n
    2)OCCN3CCOCC3)OC; COc1nc(Nc2ccc(C#N)c(OC
    CC(C)C)c2)nc(OCCN3CCOCC3)n1    		 4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile
    2114 1RF 0 C4 H13 O7 V InChI=1S/C4H9O3.4H2O.V/c5
    -1-3-7-4-2-6;;;;;/h5H,1-4
    H2;4*1H2;/q-1;;;;;+5/p-4;
    FAWOXOGNSFUNTL-UHFFFAOYSA-J    		 O[V](OCCOCCO)(O)(O)O; C(COCCO[V](O)(O)(O
    )O)O; OCCOCCO[V](O)(O)(O)O    		 vanadium(5+) hydroxide 2-(2-hydroxyethoxy)ethanolate (1:4:1)
    2115 1RG
    ZINC000103522323    		 16 C22 H27 N3 O7 S InChI=1S/C22H27N3O7S/c1-1
    0-17(15(9-26)11(2)27)25-1
    8(22(31)32)19(10)33-14-7-
    16(23-8-14)20(28)24-13-5-
    3-4-12(6-13)21(29)30/h3-6
    ,9-11,14-17,23,25,27H,7-8
    H2,1-2H3,(H,24,28)(H,29,3
    0)(H,31,32)/t10-,11-,14+,
    15-,16+,17-/m1/s1;
    PGRRQYXTRXQDDJ-SKHPLXCOSA-N    		 O=C(O)c1cc(ccc1)NC(=O)C3NCC(SC2=C(C(=O)O
    )NC(C2C)C(C=O)C(O)C)C3; C[C@@H]1[C@@H](N
    C(=C1S[C@H]2C[C@H](NC2)C(=O)Nc3cccc(c3)C
    (=O)O)C(=O)O)[C@H](C=O)[C@@H](C)O; CC1C(
    NC(=C1SC2CC(NC2)C(=O)Nc3cccc(c3)C(=O)O)C
    (=O)O)C(C=O)C(C)O; C[CH](O)[CH](C=O)[CH]
    1NC(=C(S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C
    (O)=O)[CH]1C)C(O)=O; C[C@@H](O)[C@@H](C=
    O)[C@@H]1NC(=C(S[C@@H]2CN[C@@H](C2)C(=O)
    Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O    		 (4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid;
    ERTAPENEM, bound form PRE-ISOMERIZED
    2116 1RH
    CHEMBL3040508
    ZINC000096285524    		 1 C32 H33 N5 O4 InChI=1S/C32H33N5O4/c1-20
    (34-2)30(38)35-26-19-37(3
    1(39)22-12-15-23(33)16-13
    -22)28-11-7-6-10-27(28)36
    (32(26)40)18-25-24-9-5-4-
    8-21(24)14-17-29(25)41-3/
    h4-17,20,26,34H,18-19,33H
    2,1-3H3,(H,35,38)/t20-,26
    -/m0/s1;
    BXNIMYHZUMCTGM-FNZWTVRRSA-N    		 CN[CH](C)C(=O)N[CH]1CN(C(=O)c2ccc(N)cc2)
    c3ccccc3N(Cc4c(OC)ccc5ccccc45)C1=O; O=C(
    N2c1c(cccc1)N(C(=O)C(NC(=O)C(NC)C)C2)Cc4
    c3ccccc3ccc4OC)c5ccc(N)cc5; C[C@@H](C(=O
    )N[C@H]1CN(c2ccccc2N(C1=O)Cc3c4ccccc4ccc
    3OC)C(=O)c5ccc(cc5)N)NC; CC(C(=O)NC1CN(c
    2ccccc2N(C1=O)Cc3c4ccccc4ccc3OC)C(=O)c5c
    cc(cc5)N)NC; CN[C@@H](C)C(=O)N[C@H]1CN(C
    (=O)c2ccc(N)cc2)c3ccccc3N(Cc4c(OC)ccc5cc
    ccc45)C1=O    		 N-{(3S)-5-(4-aminobenzoyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl}-N~2~-methyl-L-alaninamide
    2117 1RI 2 C22 H16 N4 O3 S InChI=1S/C22H16N4O3S/c27-
    21(16-6-4-9-18(14-16)28-1
    7-7-2-1-3-8-17)26-25-15-1
    9-10-11-20(29-19)30-22-23
    -12-5-13-24-22/h1-15H,(H,
    26,27)/b25-15+;
    ADVBODULINBOOF-MFKUBSTISA-N    		 c1ccc(cc1)Oc2cccc(c2)C(=O)NN=Cc3ccc(o3)S
    c4ncccn4; c1ccc(cc1)Oc2cccc(c2)C(=O)N/N=
    C/c3ccc(o3)Sc4ncccn4; O=C(N/N=C/c1oc(Sc2
    ncccn2)cc1)c3cccc(Oc4ccccc4)c3; O=C(NN=C
    c1oc(Sc2ncccn2)cc1)c3cccc(Oc4ccccc4)c3    		 3-phenoxy-~{N}-[(~{E})-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide
    2118 1RJ
    CHEMBL3685329
    ZINC000114343430    		 2 C18 H18 F N5 O InChI=1S/C18H18FN5O/c1-21
    -9-15(11-4-2-5-12(19)8-11
    )24-18-14-7-3-6-13(17(20)
    25)16(14)22-10-23-18/h2-8
    ,10,15,21H,9H2,1H3,(H2,20
    ,25)(H,22,23,24)/t15-/m1/
    s1;
    RBMOLIOJAWRTIV-OAHLLOKOSA-N    		 Fc1cccc(c1)C(CNC)Nc1ncnc2c1cccc2C(N)=O;
    CNC[CH](Nc1ncnc2c(cccc12)C(N)=O)c3cccc(F
    )c3; CNCC(c1cccc(c1)F)Nc2c3cccc(c3ncn2)C
    (=O)N; CNC[C@H](c1cccc(c1)F)Nc2c3cccc(c3
    ncn2)C(=O)N; CNC[C@@H](Nc1ncnc2c(cccc12)
    C(N)=O)c3cccc(F)c3    		 4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide
    2119 1RK
    CHEMBL3040866
    ZINC000096285024    		 1 C30 H33 N3 O7 InChI=1S/C30H33N3O7/c1-18
    (31-2)27(34)32-26-28(35)3
    3(23-6-4-5-7-25(23)40-30(
    26)12-14-39-15-13-30)17-2
    2-21-10-8-20(29(36)37)16-
    19(21)9-11-24(22)38-3/h4-
    11,16,18,26,31H,12-15,17H
    2,1-3H3,(H,32,34)(H,36,37
    )/t18-,26+/m0/s1;
    PXBQMHIHZVFKSD-HFJWLAOPSA-N    		 CC(C(=O)NC1C(=O)N(c2ccccc2OC13CCOCC3)Cc4
    c5ccc(cc5ccc4OC)C(=O)O)NC; O=C(O)c1ccc2c
    (c1)ccc(OC)c2CN3c5c(OC4(C(C3=O)NC(=O)C(N
    C)C)CCOCC4)cccc5; C[C@@H](C(=O)N[C@@H]1C
    (=O)N(c2ccccc2OC13CCOCC3)Cc4c5ccc(cc5ccc
    4OC)C(=O)O)NC; CN[CH](C)C(=O)N[CH]1C(=O)
    N(Cc2c(OC)ccc3cc(ccc23)C(O)=O)c4ccccc4OC
    15CCOCC5; CN[C@@H](C)C(=O)N[C@@H]1C(=O)N
    (Cc2c(OC)ccc3cc(ccc23)C(O)=O)c4ccccc4OC1
    5CCOCC5    		 6-methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid
    2120 1RL 2 C49 H61 N3 O13 InChI=1S/C49H61N3O13/c1-1
    2-52(13-2)21-23-61-32-18-
    15-19-33-37(32)50-38-34-3
    5-42(56)29(8)45-36(34)47(
    58)49(10,65-45)62-22-20-3
    1(60-11)26(5)44(63-30(9)5
    3)28(7)41(55)27(6)40(54)2
    4(3)16-14-17-25(4)48(59)5
    1-39(43(35)57)46(38)64-33
    /h14-20,22,24,26-28,31,40
    -41,44,54-56H,12-13,21,23
    H2,1-11H3,(H,51,59)/b16-1
    4?,22-20+,25-17-/t24-,26+
    ,27+,28+,31-,40-,41+,44+,
    49-/m0/s1;
    NCYSEZCFZIFVEB-WLRQHHRRSA-N    		 O=C6c5c1OC6(OC=CC(OC)C(C)C(OC(=O)C)C(C)C
    (O)C(C)C(O)C(C=CC=C(C(=O)NC=2C(=O)c(c(O)
    c1C)c5C3=Nc4c(OC=23)cccc4OCCN(CC)CC)C)C)
    C; CCN(CC)CCOc1cccc2c1N=C3c4c5c(c(c6c4C(
    =O)C(O6)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O
    )NC(=C3O2)C5=O)C)C)O)C)O)C)OC(=O)C)C)OC)
    C)C)O; CCN(CC)CCOc1cccc2OC3=C4NC(=O)\C(=
    C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)
    [C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC
    )\C=C\O[C@@]5(C)Oc6c(C)c(O)c(C4=O)c(C3=N
    c12)c6C5=O)C; CCN(CC)CCOc1cccc2c1N=C3c4c
    5c(c(c6c4C(=O)[C@](O6)(O/C=C/C([C@H]([C@
    H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](C=CC
    =C(C(=O)NC(=C3O2)C5=O)C)C)O)C)O)C)OC(=O)
    C)C)OC)C)C)O; CCN(CC)CCOc1cccc2OC3=C4NC(
    =O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[C
    H](C)[CH](OC(C)=O)[CH](C)[CH](OC)C=CO[C]
    5(C)Oc6c(C)c(O)c(C4=O)c(C3=Nc12)c6C5=O)C    		 Benzoxazinorifamycin-2b
    2121 1RM 3 C56 H70 N6 O13 InChI=1S/C56H70N6O13/c1-3
    1-14-12-15-32(2)55(69)59-
    46-50(67)42-41(45-53(46)7
    4-40-17-13-16-39(44(40)58
    -45)71-28-11-10-20-60-22-
    24-61(25-23-60)26-27-62-2
    1-19-57-30-62)43-52(36(6)
    49(42)66)75-56(8,54(43)68
    )72-29-18-38(70-9)33(3)51
    (73-37(7)63)35(5)48(65)34
    (4)47(31)64/h12-19,21,29-
    31,33-35,38,47-48,51,64-6
    6H,10-11,20,22-28H2,1-9H3
    ,(H,59,69)/b14-12+,29-18+
    ,32-15?/t31-,33+,34+,35+,
    38-,47-,48+,51+,56-/m0/s1;
    BWDTVIVNIJMQGS-DORLTJSWSA-N    		 Cc1c(c2c3c4c1O[C@@](C4=O)(O/C=C/[C@@H]([
    C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C
    @H](C=CC=C(C(=O)NC(=C5C3=Nc6c(cccc6OCCCC
    N7CCN(CC7)CCn8ccnc8)O5)C2=O)C)C)O)C)O)C)
    OC(=O)C)C)OC)C)O; CO[C@H]1\C=C\O[C@@]2(C
    )Oc3c(C)c(O)c4C(=O)C(=C5Oc6cccc(OCCCCN7C
    CN(CC7)CCn8ccnc8)c6N=C5c4c3C2=O)NC(=O)\C
    (=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](
    O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C; CO[
    CH]1C=CO[C]2(C)Oc3c(C)c(O)c4C(=O)C(=C5Oc
    6cccc(OCCCCN7CCN(CC7)CCn8ccnc8)c6N=C5c4c
    3C2=O)NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)
    [CH](O)[CH](C)[CH](OC(C)=O)[CH]1C)C; O=C
    8c7c1OC8(OC=CC(OC)C(C)C(OC(=O)C)C(C)C(O)
    C(C)C(O)C(C=CC=C(C(=O)NC=2C(=O)c(c(O)c1C
    )c7C3=Nc6c(OC=23)cccc6OCCCCN5CCN(CCn4ccn
    c4)CC5)C)C)C; Cc1c(c2c3c4c1OC(C4=O)(OC=C
    C(C(C(C(C(C(C(C(C=CC=C(C(=O)NC(=C5C3=Nc6
    c(cccc6OCCCCN7CCN(CC7)CCn8ccnc8)O5)C2=O)
    C)C)O)C)O)C)OC(=O)C)C)OC)C)O    		 Benzoxazinorifamycin-2c
    2122 1RN
    ZINC000098208016    		 0 C12 H16 N3 O10 P S InChI=1S/C12H16N3O10PS/c1
    6-7(17)2-13-1-5-3-15(12(2
    7)14-10(5)20)11-9(19)8(18
    )6(25-11)4-24-26(21,22)23
    /h1,3,6,8-9,11,18-19H,2,4
    H2,(H,16,17)(H,14,20,27)(
    H2,21,22,23)/b13-1+/t6-,8
    -,9+,11-/m1/s1;
    OIOFJGQNCGWJPT-PDCDXKGCSA-N    		 C1=C(C(=O)NC(=S)N1C2C(C(C(O2)COP(=O)(O)O
    )O)O)C=NCC(=O)O; O[CH]1[CH](O)[CH](O[CH]
    1CO[P](O)(O)=O)N2C=C(C=NCC(O)=O)C(=O)NC2
    =S; O[C@H]1[C@H](O)[C@@H](O[C@@H]1CO[P](
    O)(O)=O)N2C=C(C=NCC(O)=O)C(=O)NC2=S; C1=
    C(C(=O)NC(=S)N1[C@H]2[C@H]([C@@H]([C@H](
    O2)COP(=O)(O)O)O)O)/C=N/CC(=O)O; O=C(O)C
    /N=C/C=1C(=O)NC(=S)N(C=1)C2OC(C(O)C2O)CO
    P(=O)(O)O    		 (E)-N-{[4-oxo-1-(5-O-phosphono-beta-D-arabinofuranosyl)-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl]methylidene}glycine
    2123 1RO
    CHEMBL261644
    ZINC000029055954    		 11 C18 H13 N3 O S2 InChI=1S/C18H13N3OS2/c22-
    17-16(24-18(21-17)20-11-1
    4-4-2-8-23-14)10-12-5-6-1
    5-13(9-12)3-1-7-19-15/h1-
    10H,11H2,(H,20,21,22)/b16
    -10+;
    XOLMRFUGOINFDQ-MHWRWJLKSA-N    		 O=C\1N=C(NCc2sccc2)SC\1=C/c3ccc4ncccc4c3
    ; c1cc2cc(ccc2nc1)C=C3C(=O)N=C(S3)NCc4cc
    cs4; c1cc2cc(ccc2nc1)/C=C/3\C(=O)N=C(S3)
    NCc4cccs4; O=C1N=C(S/C1=C/c3cc2cccnc2cc3
    )NCc4sccc4; O=C1N=C(NCc2sccc2)SC1=Cc3ccc
    4ncccc4c3    		 (5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one
    2124 1RP
    ZINC000098208017    		 2 C10 H13 F N3 O9 P InChI=1S/C10H13FN3O9P/c11
    -4-1-14(9(18)5(13-4)8(12)
    17)10-7(16)6(15)3(23-10)2
    -22-24(19,20)21/h1,3,6-7,
    10,15-16H,2H2,(H2,12,17)(
    H2,19,20,21)/t3-,6-,7-,10
    -/m1/s1;
    RWCWUNIDADUVEZ-KAFVXXCXSA-N    		 NC(=O)C1=NC(=CN([C@@H]2O[C@H](CO[P](O)(O
    )=O)[C@@H](O)[C@H]2O)C1=O)F; O=P(O)(O)OC
    C2OC(N1C(=O)C(=NC(F)=C1)C(=O)N)C(O)C2O;
    C1=C(N=C(C(=O)N1C2C(C(C(O2)COP(=O)(O)O)O
    )O)C(=O)N)F; C1=C(N=C(C(=O)N1[C@H]2[C@@H
    ]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N
    )F; NC(=O)C1=NC(=CN([CH]2O[CH](CO[P](O)(
    O)=O)[CH](O)[CH]2O)C1=O)F    		 6-fluoro-3-oxo-4-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydropyrazine-2-carboxamide
    2125 1RQ
    CHEMBL2334705
    ZINC000095587066    		 1 C30 H28 N6 O2 InChI=1S/C30H28N6O2/c37-2
    4-11-12-25-26(17-24)36(28
    (33-25)22-10-7-19-4-1-2-5
    -21(19)16-22)27-13-14-31-
    30(34-27)32-23-6-3-15-35(
    18-23)29(38)20-8-9-20/h1-
    2,4-5,7,10-14,16-17,20,23
    ,37H,3,6,8-9,15,18H2,(H,3
    1,32,34)/t23-/m1/s1;
    GQWKCVUFYCHSLR-HSZRJFAPSA-N    		 c1ccc2cc(ccc2c1)c3nc4ccc(cc4n3c5ccnc(n5)
    N[C@@H]6CCCN(C6)C(=O)C7CC7)O; c1ccc2cc(c
    cc2c1)c3nc4ccc(cc4n3c5ccnc(n5)NC6CCCN(C6
    )C(=O)C7CC7)O; O=C(N6CCCC(Nc5nc(n3c4cc(O
    )ccc4nc3c2cc1ccccc1cc2)ccn5)C6)C7CC7; Oc
    1ccc2nc(n(c3ccnc(N[CH]4CCCN(C4)C(=O)C5CC
    5)n3)c2c1)c6ccc7ccccc7c6; Oc1ccc2nc(n(c3
    ccnc(N[C@@H]4CCCN(C4)C(=O)C5CC5)n3)c2c1)
    c6ccc7ccccc7c6    		 cyclopropyl[(3R)-3-({4-[6-hydroxy-2-(naphthalen-2-yl)-1H-benzimidazol-1-yl]pyrimidin-2-yl}amino)piperidin-1-yl]methanone
    2126 1RR
    CHEMBL375800
    ZINC000028638422    		 3 C38 H47 N5 O7 InChI=1S/C38H47N5O7/c1-9-
    23-20-38(23,34(46)47)41-3
    2(44)29-18-25(21-43(29)33
    (45)31(36(2,3)4)40-35(48)
    42-37(5,6)7)50-30-19-27(2
    2-13-11-10-12-14-22)39-28
    -17-24(49-8)15-16-26(28)3
    0/h9-17,19,23,25,29,31H,1
    ,18,20-21H2,2-8H3,(H,41,4
    4)(H,46,47)(H2,40,42,48)/
    t23-,25-,29+,31-,38-/m1/s
    1;
    YRUPMLSBJQBAAC-LSSONSMQSA-N    		 CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=
    O)N[C@@]2(C[C@H]2C=C)C(=O)O)Oc3cc(nc4c3c
    cc(c4)OC)c5ccccc5)NC(=O)NC(C)(C)C; COc1c
    cc2c(O[CH]3C[CH](N(C3)C(=O)[CH](NC(=O)NC
    (C)(C)C)C(C)(C)C)C(=O)N[C]4(C[CH]4C=C)C(
    O)=O)cc(nc2c1)c5ccccc5; O=C(N5C(C(=O)NC1
    (C(=O)O)CC1/C=C)CC(Oc3c4ccc(OC)cc4nc(c2c
    cccc2)c3)C5)C(NC(=O)NC(C)(C)C)C(C)(C)C;
    CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C
    (=O)O)Oc3cc(nc4c3ccc(c4)OC)c5ccccc5)NC(=
    O)NC(C)(C)C; COc1ccc2c(O[C@@H]3C[C@H](N(
    C3)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)
    C(=O)N[C@@]4(C[C@H]4C=C)C(O)=O)cc(nc2c1)
    c5ccccc5    		 N-(tert-butylcarbamoyl)-3-methyl-L-valyl-(4R)-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide
    2127 1RS
    CHEMBL2152306
    ZINC000095571888    		 2 C13 H15 N5 InChI=1S/C13H15N5/c1-4-14
    -5-2-9(1)18-8-17-11-7-16-
    13-10(12(11)18)3-6-15-13/
    h3,6-9,14H,1-2,4-5H2,(H,1
    5,16);
    VTICMARMQUNXBS-UHFFFAOYSA-N    		 c1c[nH]c2c1c3c(cn2)ncn3C4CCNCC4; n4c1ncc
    c1c2c(ncn2C3CCNCC3)c4; C1CC(CCN1)n2cnc3c
    nc4[nH]ccc4c23    		 1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
    2128 1RT
    ZINC000001699911    		 1 C5 H5 N3 O3 InChI=1S/C5H5N3O3/c6-3-2(
    4(9)10)1-7-5(11)8-3/h1H,(
    H,9,10)(H3,6,7,8,11);
    BLQMCTXZEMGOJM-UHFFFAOYSA-N    		 NC1=NC(=O)NC=C1C(O)=O; C1=C(C(=NC(=O)N1)
    N)C(=O)O; O=C1N=C(N)C(C(=O)O)=CN1    		 4-amino-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid
    2129 1RU
    CHEMBL2401813
    ZINC000096273068    		 4 C23 H22 Cl2 F N5 O2 InChI=1S/C23H22Cl2FN5O2/c
    1-12(19-17(24)2-3-18(26)2
    0(19)25)33-22-21-15(9-29-
    23(22)27)16(11-32-21)13-8
    -30-31(10-13)14-4-6-28-7-
    5-14/h2-3,8-12,14,28H,4-7
    H2,1H3,(H2,27,29)/t12-/m1
    /s1;
    RFKWZWJQRQCLJF-GFCCVEGCSA-N    		 Clc1ccc(F)c(Cl)c1C(Oc3c2occ(c2cnc3N)c4cn
    (nc4)C5CCNCC5)C; CC(c1c(ccc(c1Cl)F)Cl)Oc
    2c3c(cnc2N)c(co3)c4cnn(c4)C5CCNCC5; C[C@
    H](c1c(ccc(c1Cl)F)Cl)Oc2c3c(cnc2N)c(co3)
    c4cnn(c4)C5CCNCC5; C[CH](Oc1c(N)ncc2c1oc
    c2c3cnn(c3)C4CCNCC4)c5c(Cl)ccc(F)c5Cl; C
    [C@@H](Oc1c(N)ncc2c1occ2c3cnn(c3)C4CCNCC
    4)c5c(Cl)ccc(F)c5Cl    		 7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[3,2-c]pyridin-6-amine
    2130 1RV
    ZINC000007603518    		 3 C9 H9 N5 O2 S2 InChI=1S/C9H9N5O2S2/c10-7
    (16)5-1-2-17-8(5)13-6(15)
    3-18-9-11-4-12-14-9/h1-2,
    4H,3H2,(H2,10,16)(H,13,15
    )(H,11,12,14);
    JVENGIHWHCEXOC-UHFFFAOYSA-N    		 NC(=O)c1ccsc1NC(=O)CSc2[nH]ncn2; c1csc(c
    1C(=O)N)NC(=O)CSc2[nH]ncn2; O=C(c1c(scc1
    )NC(=O)CSc2ncnn2)N    		 2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide
    2131 1RY
    CHEMBL341421    		 13 C8 H13 F N3 O12 P3 S InChI=1S/C8H13FN3O12P3S/c
    9-4-1-12(8(13)11-7(4)10)5
    -3-28-6(22-5)2-21-26(17,1
    8)24-27(19,20)23-25(14,15
    )16/h1,5-6H,2-3H2,(H,17,1
    8)(H,19,20)(H2,10,11,13)(
    H2,14,15,16)/t5-,6+/m0/s1;
    WIEOLFZNMKSGEX-NTSWFWBYSA-N    		 NC1=NC(=O)N(C=C1F)[CH]2CS[CH](CO[P](O)(=
    O)O[P](O)(=O)O[P](O)(O)=O)O2; C1[C@H](O[
    C@H](S1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2
    C=C(C(=NC2=O)N)F; NC1=NC(=O)N(C=C1F)[C@@
    H]2CS[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O
    )(O)=O)O2; C1C(OC(S1)COP(=O)(O)OP(=O)(O)
    OP(=O)(O)O)N2C=C(C(=NC2=O)N)F    		 [[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    2132 1RZ
    CHEMBL1230    		 12 C8 H14 N3 O12 P3 S InChI=1S/C8H14N3O12P3S/c9
    -5-1-2-11(8(12)10-5)6-4-2
    7-7(21-6)3-20-25(16,17)23
    -26(18,19)22-24(13,14)15/
    h1-2,6-7H,3-4H2,(H,16,17)
    (H,18,19)(H2,9,10,12)(H2,
    13,14,15)/t6-,7+/m0/s1;
    YLEQMGZZMCJKCN-NKWVEPMBSA-N    		 C1C(OC(S1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)
    N2C=CC(=NC2=O)N; NC1=NC(=O)N(C=C1)[C@@H]
    2CS[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(
    O)=O)O2; C1[C@H](O[C@H](S1)COP(=O)(O)OP(
    =O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N; NC1=NC
    (=O)N(C=C1)[CH]2CS[CH](CO[P](O)(=O)O[P](
    O)(=O)O[P](O)(O)=O)O2    		 Lamivudine Triphosphate;
    Lamivudine-5'-triphosphate;
    3TC Triphosphate;
    [[(2R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    2133 1S0
    ZINC000013435054    		 7 C9 H16 N3 O13 P3 InChI=1S/C9H16N3O13P3/c10
    -7-1-2-12(9(14)11-7)8-3-5
    (13)6(23-8)4-22-27(18,19)
    25-28(20,21)24-26(15,16)1
    7/h1-2,5-6,8,13H,3-4H2,(H
    ,18,19)(H,20,21)(H2,10,11
    ,14)(H2,15,16,17)/t5-,6+,
    8+/m1/s1;
    RGWHQCVHVJXOKC-CHKWXVPMSA-N    		 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O
    )N=C(N)C=C1)CC2O; C1[C@H]([C@@H](O[C@@H]
    1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=
    O)(O)O)O; C1C(C(OC1N2C=CC(=NC2=O)N)COP(=
    O)(O)OP(=O)(O)OP(=O)(O)O)O; NC1=NC(=O)N(
    C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](
    O)(=O)O[P](O)(O)=O)O2; NC1=NC(=O)N(C=C1)
    [C@@H]2C[C@@H](O)[C@H](CO[P](O)(=O)O[P](
    O)(=O)O[P](O)(O)=O)O2    		 4-amino-1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentofuranosyl}pyrimidin-2(1H)-one
    2134 1S1
    CHEMBL2402509
    ZINC000095921183    		 1 C12 H17 N9 InChI=1S/C12H17N9/c1-4-12
    (5-2,6-13)20-10-17-9(14-3
    )18-11(19-10)21-8-15-7-16
    -21/h7-8H,4-5H2,1-3H3,(H2
    ,14,17,18,19,20);
    AQTLNSKLZWRJEV-UHFFFAOYSA-N    		 N#CC(Nc1nc(nc(n1)n2ncnc2)NC)(CC)CC; CCC(
    CC)(Nc1nc(NC)nc(n1)n2cncn2)C#N; CCC(CC)(
    C#N)Nc1nc(nc(n1)n2cncn2)NC    		 2-ethyl-2-{[4-(methylamino)-6-(1H-1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino}butanenitrile
    2135 1S2
    CHEMBL4854762    		 1 C16 H16 Cl N5 InChI=1S/C16H16ClN5/c1-10
    -12(8-11-6-4-3-5-7-11)15(
    21-22(10)2)13-9-14(17)20-
    16(18)19-13/h3-7,9H,8H2,1
    -2H3,(H2,18,19,20);
    VSMTYSWGHKYXOF-UHFFFAOYSA-N    		 Cn1nc(c(Cc2ccccc2)c1C)c3cc(Cl)nc(N)n3; C
    c1c(c(nn1C)c2cc(nc(n2)N)Cl)Cc3ccccc3    		 4-chloranyl-6-[1,5-dimethyl-4-(phenylmethyl)pyrazol-3-yl]pyrimidin-2-amine;
    inhibitor TDI10229
    2136 1S3 1 C6 H11 O8 P InChI=1S/C6H11O8P/c7-1-2-
    3(8)4(9)5-6(12-2)14-15(10
    ,11)13-5/h2-9H,1H2,(H,10,
    11)/t2-,3-,4+,5-,6-/m1/s1;
    PUJJEEQZLDDQPG-VFUOTHLCSA-N    		 C(C1C(C(C2C(O1)OP(=O)(O2)O)O)O)O; C([C@@
    H]1[C@H]([C@@H]([C@@H]2[C@H](O1)OP(=O)(O
    2)O)O)O)O; OC[CH]1O[CH]2O[P](O)(=O)O[CH]
    2[CH](O)[CH]1O; OC[C@H]1O[C@@H]2O[P](O)(
    =O)O[C@@H]2[C@@H](O)[C@@H]1O; O=P1(OC2C(
    O)C(O)C(OC2O1)CO)O    		 (2R,3aR,5R,6S,7S,7aR)-5-(hydroxymethyl)tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyran-2,6,7-triol 2-oxide;
    Glucose1,2cyclic phosphate
    2137 1S4
    ZINC000003861271    		 0 C9 H17 N O7 InChI=1S/C9H17NO7/c1-3(8(
    13)14)16-7-5(10)9(15)17-4
    (2-11)6(7)12/h3-7,9,11-12
    ,15H,2,10H2,1H3,(H,13,14)
    /t3-,4-,5-,6-,7-,9+/m1/s1;
    MSFSPUZXLOGKHJ-GLPGPYIRSA-N    		 CC(C(=O)O)OC1C(C(OC(C1O)CO)O)N; C[C@@H](
    O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H
    ]1O)C(O)=O; C[C@H](C(=O)O)O[C@@H]1[C@H](
    [C@H](O[C@@H]([C@H]1O)CO)O)N; C[CH](O[CH
    ]1[CH](N)[CH](O)O[CH](CO)[CH]1O)C(O)=O;
    O=C(O)C(OC1C(O)C(OC(O)C1N)CO)C    		 alpha-muramic acid;
    muramic acid;
    2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose
    2138 1S5 7 C19 H26 N2 O2 InChI=1S/C19H26N2O2/c1-4-
    5-6-7-8-16-12-17(22)19(13
    -21(16)3)23-18-10-9-15(20
    )11-14(18)2/h9-13H,4-8,20
    H2,1-3H3/p+1;
    YALGUPBMXZEXMF-UHFFFAOYSA-O    		 O(c1c[n+](c(cc1O)CCCCCC)C)c2ccc(N)cc2C;
    CCCCCCC1=CC(=O)C(=CN1C)Oc2ccc(N)cc2C; CC
    CCCCC1=CC(=O)C(=CN1C)Oc2ccc(cc2C)N    		 5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium
    2139 1S6
    ZINC000103522352    		 16 C19 H21 N3 O5 S InChI=1S/C19H21N3O5S/c1-1
    0-13(14(22-27-10)11-7-5-4
    -6-8-11)16(24)20-12(9-23)
    17-21-15(18(25)26)19(2,3)
    28-17/h4-9,12,15,17,21H,1
    -3H3,(H,20,24)(H,25,26)/t
    12-,15+,17-/m1/s1;
    QXXMSXCGXIRLPM-ISTRZQFTSA-N    		 Cc1onc(c2ccccc2)c1C(=O)N[C@H](C=O)[C@@H]
    3N[C@@H](C(O)=O)C(C)(C)S3; O=C(NC(C=O)C1
    SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2)C;
    Cc1c(c(no1)c2ccccc2)C(=O)N[C@H](C=O)[C@@
    H]3N[C@H](C(S3)(C)C)C(=O)O; Cc1c(c(no1)c
    2ccccc2)C(=O)NC(C=O)C3NC(C(S3)(C)C)C(=O)
    O; Cc1onc(c2ccccc2)c1C(=O)N[CH](C=O)[CH]
    3N[CH](C(O)=O)C(C)(C)S3    		 (2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidine-4-carb oxylic acid;
    Oxacillin, bound form
    2140 1S7
    ZINC000263620276    		 9 C15 H16 N2 O5 S2 InChI=1S/C15H16N2O5S2/c1-
    9-7-24-14(16-12(9)13(20)2
    1)15(8-18,22-2)17-11(19)6
    -10-4-3-5-23-10/h3-5,8,14
    H,1,6-7H2,2H3,(H,17,19)(H
    ,20,21)/t14-,15+/m1/s1;
    BMQDZZSQSZJJQV-CABCVRRESA-N    		 CO[C@@](NC(=O)Cc1sccc1)(C=O)[C@H]2SCC(=C
    )C(=N2)C(O)=O; COC(C=O)(C1N=C(C(=C)CS1)C
    (=O)O)NC(=O)Cc2cccs2; O=CC(OC)(NC(=O)Cc1
    sccc1)C2N=C(C(=O)O)\C(=C)CS2; CO[C@@](C=
    O)([C@@H]1N=C(C(=C)CS1)C(=O)O)NC(=O)Cc2c
    ccs2; CO[C](NC(=O)Cc1sccc1)(C=O)[CH]2SCC
    (=C)C(=N2)C(O)=O    		 (2R)-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
    Cefoxitin, bound form
    2141 1S8
    CHEMBL3343036
    ZINC000263620770    		 1 C29 H24 N4 O3 InChI=1S/C29H24N4O3/c1-36
    -26-17-23-24(18-25(26)34)
    32-27(16-19-8-4-2-5-9-19)
    33-28(23)30-21-12-14-22(1
    5-13-21)31-29(35)20-10-6-
    3-7-11-20/h2-15,17-18,34H
    ,16H2,1H3,(H,31,35)(H,30,
    32,33);
    MWYUDSZCUZWZIP-UHFFFAOYSA-N    		 COc1cc2c(cc1O)nc(nc2Nc3ccc(cc3)NC(=O)c4c
    cccc4)Cc5ccccc5; COc1cc2c(Nc3ccc(NC(=O)c
    4ccccc4)cc3)nc(Cc5ccccc5)nc2cc1O; O=C(c1
    ccccc1)Nc2ccc(cc2)Nc4nc(nc3c4cc(OC)c(O)c
    3)Cc5ccccc5    		 N-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide
    2142 1S9
    CHEMBL3343038
    ZINC000212413010    		 1 C24 H20 N4 O5 InChI=1S/C24H20N4O5/c1-32
    -20-11-18-19(12-21(20)33-
    13-22(29)30)25-14-26-23(1
    8)27-16-7-9-17(10-8-16)28
    -24(31)15-5-3-2-4-6-15/h2
    -12,14H,13H2,1H3,(H,28,31
    )(H,29,30)(H,25,26,27);
    VAJKCEBFUQHYLC-UHFFFAOYSA-N    		 COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2
    cc1OCC(O)=O; O=C(c1ccccc1)Nc2ccc(cc2)Nc4
    ncnc3c4cc(OC)c(OCC(=O)O)c3; COc1cc2c(cc1
    OCC(=O)O)ncnc2Nc3ccc(cc3)NC(=O)c4ccccc4    		 [(4-{[4-(benzoylamino)phenyl]amino}-6-methoxyquinazolin-7-yl)oxy]acetic acid
    2143 1SA
    CHEMBL265674
    ZINC000016969869    		 9 C2 H4 N4 O2 S2 InChI=1S/C2H4N4O2S2/c3-1-
    5-6-2(9-1)10(4,7)8/h(H2,3
    ,5)(H2,4,7,8);
    VGMVBPQOACUDRU-UHFFFAOYSA-N    		 O=S(=O)(c1nnc(s1)N)N; Nc1sc(nn1)[S](N)(=
    O)=O; c1(nnc(s1)S(=O)(=O)N)N    		 5-AMINO-1,3,4-THIADIAZOLE-2-SULFONAMIDE
    2144 1SB
    ZINC000095921339    		 1 C16 H16 N2 O3 InChI=1S/C16H16N2O3/c1-21
    -15-4-2-3-13(9-15)10-16(2
    0)18-17-11-12-5-7-14(19)8
    -6-12/h2-9,11,19H,10H2,1H
    3,(H,18,20)/b17-11+;
    MRDUCOTYVMACNC-GZTJUZNOSA-N    		 COc1cccc(CC(=O)N\N=C\c2ccc(O)cc2)c1; O=C
    (N/N=C/c1ccc(O)cc1)Cc2cc(OC)ccc2; COc1cc
    cc(c1)CC(=O)NN=Cc2ccc(cc2)O; COc1cccc(CC
    (=O)NN=Cc2ccc(O)cc2)c1; COc1cccc(c1)CC(=
    O)N/N=C/c2ccc(cc2)O    		 N'-[(1E)-(4-hydroxyphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide
    2145 1SC 0 C9 H14 N3 O7 P S InChI=1S/C9H14N3O7PS/c10-
    5-1-2-12(9(15)11-5)8-7(14
    )6(13)4(19-8)3-18-20(16,1
    7)21/h1-2,4,6-8,13-14H,3H
    2,(H2,10,11,15)(H2,16,17,
    21)/t4-,6-,7-,8-/m1/s1;
    JOENGNVCVILJEG-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)S)
    O)O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P
    @](O)(S)=O)[C@@H](O)[C@H]2O; NC1=NC(=O)N
    (C=C1)[CH]2O[CH](CO[P](O)(S)=O)[CH](O)[C
    H]2O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@
    H]([C@H](O2)CO[P@](=O)(O)S)O)O; O=P(O)(S
    )OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O    		 5'-O-THIOPHOSPHONOCYTIDINE
    2146 1SD
    CHEMBL569412
    ZINC000039290225    		 2 C6 H13 N O7 S InChI=1S/C6H13NO7S/c7-15(
    12,13)6-5(11)4(10)3(9)2(1
    -8)14-6/h2-6,8-11H,1H2,(H
    2,7,12,13)/t2-,3+,4+,5-,6
    +/m1/s1;
    OQMMAWGZUDHRTA-PHYPRBDBSA-N    		 C(C1C(C(C(C(O1)S(=O)(=O)N)O)O)O)O; N[S](
    =O)(=O)[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1
    O; O=S(=O)(N)C1OC(C(O)C(O)C1O)CO; N[S](=
    O)(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[
    C@H]1O; C([C@@H]1[C@@H]([C@@H]([C@H]([C@
    @H](O1)S(=O)(=O)N)O)O)O)O    		 (1S)-1,5-anhydro-1-sulfamoyl-D-galactitol;
    (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-sulfonamide;
    (1S)-D-Galactopyranosylsulfonamide
    2147 1SE
    CHEMBL3343045
    ZINC000212413103    		 1 C19 H14 N4 O5 InChI=1S/C19H14N4O5/c24-1
    7-9-4-12(11-16(17)23(27)2
    8)18(25)21-13-5-7-14(8-6-
    13)22-19(26)15-3-1-2-10-2
    0-15/h1-11,24H,(H,21,25)(
    H,22,26);
    QFXQBOSIGGGQEW-UHFFFAOYSA-N    		 O=C(Nc2ccc(NC(=O)c1ccc(O)c([N+]([O-])=O)
    c1)cc2)c3ncccc3; c1ccnc(c1)C(=O)Nc2ccc(c
    c2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])O; Oc1c
    cc(cc1[N+]([O-])=O)C(=O)Nc2ccc(NC(=O)c3c
    cccn3)cc2    		 N-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2-carboxamide
    2148 1SF
    ZINC000212413206    		 1 C10 H9 N3 O4 InChI=1S/C10H9N3O4/c14-9-
    4-5-12(10(15)11-9)7-2-1-3
    -8(6-7)13(16)17/h1-3,6H,4
    -5H2,(H,11,14,15);
    GMUGBPYYXAGNCT-UHFFFAOYSA-N    		 [O-][N+](=O)c1cccc(c1)N2CCC(=O)NC2=O; [O
    -][N+](=O)c1cc(ccc1)N2C(=O)NC(=O)CC2; c1
    cc(cc(c1)[N+](=O)[O-])N2CCC(=O)NC2=O    		 1-(3-nitrophenyl)dihydropyrimidine-2,4(1H,3H)-dione
    2149 1SG
    CHEMBL3341771
    ZINC000212413307    		 1 C24 H19 N5 O5 InChI=1S/C24H19N5O5/c1-34
    -18-11-14(19-13-26-24(33)
    29-22(19)31)10-15(12-18)2
    1(30)27-16-5-7-17(8-6-16)
    28-23(32)20-4-2-3-9-25-20
    /h2-13H,1H3,(H,27,30)(H,2
    8,32)(H2,26,29,31,33);
    IDGYBMGDEPAAQL-UHFFFAOYSA-N    		 COc1cc(cc(c1)C2=CNC(=O)NC2=O)C(=O)Nc3ccc
    (NC(=O)c4ccccn4)cc3; COc1cc(cc(c1)C(=O)N
    c2ccc(cc2)NC(=O)c3ccccn3)C4=CNC(=O)NC4=O
    ; O=C4C(c3cc(C(=O)Nc2ccc(NC(=O)c1ncccc1)
    cc2)cc(OC)c3)=CNC(=O)N4    		 N-(4-{[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-methoxybenzoyl]amino}phenyl)pyridine-2-carboxamide
    2150 1SH
    CHEMBL3109285
    ZINC000001532889    		 3 C3 H10 N O4 P InChI=1S/C3H10NO4P/c1-4-2
    -3-8-9(5,6)7/h4H,2-3H2,1H
    3,(H2,5,6,7);
    HZDCAHRLLXEQFY-UHFFFAOYSA-N    		 O=P(OCCNC)(O)O; CNCCOP(=O)(O)O; CNCCO[P]
    (O)(O)=O    		 2-(methylamino)ethyl dihydrogen phosphate
    2151 1SI
    CHEMBL4530754    		 3 C17 H12 F N3 O2 S InChI=1S/C17H12FN3O2S/c18
    -13-5-3-4-12(10-13)17(22)
    21-20-11-14-7-8-16(23-14)
    24-15-6-1-2-9-19-15/h1-11
    H,(H,21,22)/b20-11+;
    VDKNIVFIPSLUFD-RGVLZGJSSA-N    		 c1ccnc(c1)Sc2ccc(o2)C=NNC(=O)c3cccc(c3)F
    ; Fc1cccc(c1)C(=O)NN=Cc2oc(Sc3ccccn3)cc2
    ; c1ccnc(c1)Sc2ccc(o2)/C=N/NC(=O)c3cccc(
    c3)F; Fc1cccc(c1)C(=O)N/N=C/c2oc(Sc3cccc
    n3)cc2    		 3-fluoranyl-~{N}-[(~{E})-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide
    2152 1SJ
    CHEMBL1618066
    ZINC000064526875    		 1 C15 H26 N4 O4 InChI=1S/C15H26N4O4/c1-4-
    10(5-2)23-12-7-9(14(21)22
    )6-11(19-15(16)17)13(12)1
    8-8(3)20/h6,10-13H,4-5,7H
    2,1-3H3,(H,18,20)(H,21,22
    )(H4,16,17,19)/t11-,12+,1
    3+/m0/s1;
    HGYRNBWLYZJBDT-YNEHKIRRSA-N    		 [H]/N=C(\N)/N[C@H]1C=C(C[C@H]([C@@H]1NC(
    =O)C)OC(CC)CC)C(=O)O; CCC(CC)O[C@@H]1CC(
    =C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O; CC
    C(CC)OC1CC(=CC(C1NC(=O)C)NC(=N)N)C(=O)O;
    CCC(CC)O[CH]1CC(=C[CH](NC(N)=N)[CH]1NC(
    C)=O)C(O)=O; O=C(O)C1=CC(NC(=[N@H])N)C(N
    C(=O)C)C(OC(CC)CC)C1    		 (3S,4R,5R)-4-(acetylamino)-3-carbamimidamido-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
    2153 1SK
    CHEMBL4871106
    DB15431    		 2 C21 H19 Cl F3 N5 O InChI=1S/C21H19ClF3N5O/c2
    2-16-6-5-12(9-15(16)21(23
    ,24)25)17(10-30-7-2-8-30)
    29-20-14-4-1-3-13(19(26)3
    1)18(14)27-11-28-20/h1,3-
    6,9,11,17H,2,7-8,10H2,(H2
    ,26,31)(H,27,28,29)/t17-/
    m1/s1;
    HXAUJHZZPCBFPN-QGZVFWFLSA-N    		 NC(=O)c1cccc2c(N[CH](CN3CCC3)c4ccc(Cl)c(
    c4)C(F)(F)F)ncnc12; NC(=O)c1cccc2c(N[C@H
    ](CN3CCC3)c4ccc(Cl)c(c4)C(F)(F)F)ncnc12;
    c1cc2c(c(c1)C(=O)N)ncnc2N[C@H](CN3CCC3)
    c4ccc(c(c4)C(F)(F)F)Cl; c1cc2c(c(c1)C(=O
    )N)ncnc2NC(CN3CCC3)c4ccc(c(c4)C(F)(F)F)C
    l; FC(F)(F)c1cc(ccc1Cl)C(Nc1ncnc2c1cccc2
    C(N)=O)CN1CCC1    		 4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide
    2154 1SL
    CHEMBL1270127
    ZINC000064526876    		 1 C19 H30 N4 O5 InChI=1S/C19H30N4O5/c1-4-
    15(5-2)28-17-10-13(19(26)
    27)9-16(18(17)20-12(3)25)
    23-11-14(21-22-23)7-6-8-2
    4/h9,11,15-18,24H,4-8,10H
    2,1-3H3,(H,20,25)(H,26,27
    )/t16-,17+,18+/m0/s1;
    SRPAWFOAIVGZIY-RCCFBDPRSA-N    		 CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(=O)C
    )n2cc(nn2)CCCO)C(=O)O; CCC(CC)OC1CC(=CC(
    C1NC(=O)C)n2cc(nn2)CCCO)C(=O)O; O=C(O)C2
    =CC(n1nnc(c1)CCCO)C(NC(=O)C)C(OC(CC)CC)C
    2; CCC(CC)O[CH]1CC(=C[CH]([CH]1NC(C)=O)n
    2cc(CCCO)nn2)C(O)=O; CCC(CC)O[C@@H]1CC(=
    C[C@@H]([C@H]1NC(C)=O)n2cc(CCCO)nn2)C(O)
    =O    		 (3S,4R,5R)-4-(acetylamino)-3-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
    2155 1SM
    CHEMBL513261
    ZINC000000900605    		 12 C15 H16 N4 O5 S InChI=1S/C15H16N4O5S/c1-9
    -8-10(2)17-14(16-9)18-15(
    21)19-25(22,23)12-7-5-4-6
    -11(12)13(20)24-3/h4-8H,1
    -3H3,(H2,16,17,18,19,21);
    ZDXMLEQEMNLCQG-UHFFFAOYSA-N    		 Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O
    )OC)C; COC(=O)c1ccccc1[S](=O)(=O)NC(=O)N
    c2nc(C)cc(C)n2; O=C(Nc1nc(cc(n1)C)C)NS(=
    O)(=O)c2ccccc2C(=O)OC    		 METHYL 2-[({[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]CARBONYL}AMINO)SULFONYL]BENZOATE;
    SULFOMETURON METHYL
    2156 1SN
    ZINC000064528509    		 1 C19 H30 N4 O5 InChI=1S/C19H30N4O5/c1-5-
    13(6-2)28-17-9-12(19(26)2
    7)8-15(18(17)20-11(4)24)2
    3-10-14(21-22-23)16(25)7-
    3/h8,10,13,15-18,25H,5-7,
    9H2,1-4H3,(H,20,24)(H,26,
    27)/t15-,16+,17+,18+/m0/s
    1;
    GDVDNLLDXBKKJO-BSDSXHPESA-N    		 CC[C@H](c1cn(nn1)[C@H]2C=C(C[C@H]([C@@H]
    2NC(=O)C)OC(CC)CC)C(=O)O)O; O=C(O)C2=CC(
    n1nnc(c1)C(O)CC)C(NC(=O)C)C(OC(CC)CC)C2;
    CCC(CC)O[CH]1CC(=C[CH]([CH]1NC(C)=O)n2c
    c(nn2)[CH](O)CC)C(O)=O; CCC(CC)OC1CC(=CC
    (C1NC(=O)C)n2cc(nn2)C(CC)O)C(=O)O; CCC(C
    C)O[C@@H]1CC(=C[C@@H]([C@H]1NC(C)=O)n2cc
    (nn2)[C@H](O)CC)C(O)=O    		 (3S,4R,5R)-4-(acetylamino)-3-{4-[(1R)-1-hydroxypropyl]-1H-1,2,3-triazol-1-yl}-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
    2157 1SO
    CHEMBL1270232
    ZINC000064528490    		 1 C19 H30 N4 O5 InChI=1S/C19H30N4O5/c1-6-
    13(7-2)28-15-9-12(18(25)2
    6)8-14(17(15)20-11(3)24)2
    3-10-16(21-22-23)19(4,5)2
    7/h8,10,13-15,17,27H,6-7,
    9H2,1-5H3,(H,20,24)(H,25,
    26)/t14-,15+,17+/m0/s1;
    SHZLGTIBAVWRQZ-ZMSDIMECSA-N    		 CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(=O)C
    )n2cc(nn2)C(C)(C)O)C(=O)O; O=C(O)C2=CC(n
    1nnc(c1)C(O)(C)C)C(NC(=O)C)C(OC(CC)CC)C2
    ; CCC(CC)OC1CC(=CC(C1NC(=O)C)n2cc(nn2)C(
    C)(C)O)C(=O)O; CCC(CC)O[CH]1CC(=C[CH]([C
    H]1NC(C)=O)n2cc(nn2)C(C)(C)O)C(O)=O; CCC
    (CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(C)=O)n2
    cc(nn2)C(C)(C)O)C(O)=O    		 (3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
    2158 1SP
    ZINC000000391844    		 4 C5 H12 O2 InChI=1S/C5H12O2/c1-2-3-5
    (7)4-6/h5-7H,2-4H2,1H3/t5
    -/m0/s1;
    WCVRQHFDJLLWFE-YFKPBYRVSA-N    		 CCC[C@@H](CO)O; OCC(O)CCC; CCC[C@H](O)CO
    ; CCCC(CO)O; CCC[CH](O)CO    		 (2S)-pentane-1,2-diol
    2159 1SQ
    CHEMBL62083
    ZINC000000154817    		 17 C9 H8 N2 InChI=1S/C9H8N2/c10-9-8-4
    -2-1-3-7(8)5-6-11-9/h1-6H
    ,(H2,10,11);
    OSILBMSORKFRTB-UHFFFAOYSA-N    		 n1c(c2c(cc1)cccc2)N; c1ccc2c(c1)ccnc2N;
    Nc1nccc2ccccc12    		 ISOQUINOLIN-1-AMINE;
    1-AMINO-ISOQUINOLINE
    2160 1SS 4 C14 H26 N InChI=1S/C14H25N/c1-11(2)
    12-6-8-14(3)7-5-9-15(4)13
    (14)10-12/h12-13H,1,5-10H
    2,2-4H3/p+1/t12-,13+,14+/
    m0/s1;
    HQXXDILNZLFDML-BFHYXJOUSA-O    		 C[NH+]1CCC[C]2(C)CC[CH](C[CH]12)C(C)=C;
    CC(=C)[C@H]1CC[C@]2(CCC[NH+]([C@@H]2C1)C
    )C; CC(=C)C1CCC2(CCC[NH+](C2C1)C)C; C[NH
    +]1CCC[C@]2(C)CC[C@@H](C[C@@H]12)C(C)=C;
    C=C(\C1CCC2(C(C1)[NH+](C)CCC2)C)C    		 (1R,4aS,7S,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahydroquinolinium
    2161 1ST
    ZINC000016052156    		 1 C28 H24 N4 O4 InChI=1S/C28H24N4O4/c1-28
    -26(35-3)17(29-2)11-20(36
    -28)31-18-9-8-13(33)10-15
    (18)22-23-16(12-30-27(23)
    34)21-14-6-4-5-7-19(14)32
    (28)25(21)24(22)31/h4-10,
    12,17,20,26,29,33H,11H2,1
    -3H3/t17-,20-,26-,28+/m1/
    s1;
    JTLFDPIJDGKVHW-FYTWVXJKSA-N    		 CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4
    ccccc4c5c6C=NC(=O)c6c7c8cc(O)ccc8n2c7c35
    ; CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc
    4c5c6C=NC(=O)c6c7c8cc(O)ccc8n2c7c35; CC1
    2C(C(CC(O1)n3c4ccc(cc4c5c3c6n2c7ccccc7c6
    c8c5C(=O)N=C8)O)NC)OC; C[C@@]12[C@@H]([C
    @@H](C[C@@H](O1)n3c4ccc(cc4c5c3c6n2c7ccc
    cc7c6c8c5C(=O)N=C8)O)NC)OC; O=C5N=Cc4c2c
    3n(c1ccccc12)C8(OC(n6c3c(c45)c7cc(O)ccc6
    7)CC(NC)C8OC)C    		 (5S,6R,7R,9R)-12-HYDROXY-6-METHOXY-5-METHYL-7-(METHYLAMINO)-6,7,8,9-TETRAHYDRO-5H,14H-5,9-EPOXY-4B,9A,15-TRIAZADIBENZO[ B,H]CYCLONONA[1,2,3,4-JKL]CYCLOPENTA[E]-AS-INDACEN-14-ONE;
    3-HYDROXYSTAUROSPORINE
    2162 1SU
    CHEMBL3125890
    ZINC000068208189    		 3 C27 H18 F4 N4 O3 S InChI=1S/C27H18F4N4O3S/c2
    8-19-7-6-17(12-21(19)33-2
    3(36)11-14-2-1-3-16(10-14
    )27(29,30)31)38-22-9-8-20
    -24(18(22)13-32)39-26(34-
    20)35-25(37)15-4-5-15/h1-
    3,6-10,12,15H,4-5,11H2,(H
    ,33,36)(H,34,35,37);
    OJFKUJDRGJSAQB-UHFFFAOYSA-N    		 c1cc(cc(c1)C(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc
    3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5; Fc1ccc(O
    c2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)C
    c5cccc(c5)C(F)(F)F; FC(F)(F)c1cccc(c1)CC
    (=O)Nc5c(F)ccc(Oc2ccc3nc(sc3c2C#N)NC(=O)
    C4CC4)c5    		 N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide
    2163 1SV 4 C13 H22 N InChI=1S/C13H21N/c1-10(2)
    11-5-7-13(3)6-4-8-14-12(1
    3)9-11/h11H,1,4-9H2,2-3H3
    /p+1/t11-,13+/m0/s1;
    IUOUFRPMLZKTGM-WCQYABFASA-O    		 CC(=C)[CH]1CC[C]2(C)CCC[NH+]=C2C1; CC(=C
    )[C@H]1CC[C@@]2(C)CCC[NH+]=C2C1; CC(=C)C
    1CCC2(CCC[NH+]=C2C1)C; CC(=C)[C@H]1CC[C@
    ]2(CCC[NH+]=C2C1)C; C21=[NH+]CCCC1(CCC(/
    C(=C)C)C2)C    		 (4aS,7S)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydroquinolinium
    2164 1SW
    CHEMBL3125885
    ZINC000098208019    		 2 C26 H17 F4 N5 O3 S InChI=1S/C26H17F4N5O3S/c2
    7-18-7-6-16(11-20(18)33-2
    4(37)32-15-3-1-2-14(10-15
    )26(28,29)30)38-21-9-8-19
    -22(17(21)12-31)39-25(34-
    19)35-23(36)13-4-5-13/h1-
    3,6-11,13H,4-5H2,(H2,32,3
    3,37)(H,34,35,36);
    IIKOGUBERFKZGT-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3
    C#N)sc(n4)NC(=O)C5CC5)C(F)(F)F; Fc1ccc(O
    c2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)N
    c5cccc(c5)C(F)(F)F; FC(F)(F)c1cc(ccc1)NC
    (=O)Nc5c(F)ccc(Oc2ccc3nc(sc3c2C#N)NC(=O)
    C4CC4)c5    		 N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide
    2165 1SX
    CHEMBL1594868    		 2 C15 H18 N4 O S InChI=1S/C15H18N4OS/c1-15
    (2,3)11-6-4-10(5-7-11)12(
    20)16-13-17-18-14-19(13)8
    -9-21-14/h4-7H,8-9H2,1-3H
    3,(H,16,17,20);
    VNFVQSRTHCEODA-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)C(=O)Nc2nnc3SCCn23; CC
    (C)(C)c1ccc(cc1)C(=O)Nc2nnc3n2CCS3; O=C(
    Nc1nnc2SCCn12)c3ccc(cc3)C(C)(C)C    		 4-tert-butyl-N-(5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)benzamide
    2166 1SY
    CHEMBL4465054
    ZINC000096095421    		 91 C20 H24 N10 O13 P2 InChI=1S/C20H24N10O13P2/c
    21-14-8-15(24-3-23-14)29(
    4-25-8)18-11(32)12-7(41-1
    8)2-39-45(36,37)43-13-10(
    31)6(1-38-44(34,35)42-12)
    40-19(13)30-5-26-9-16(30)
    27-20(22)28-17(9)33/h3-7,
    10-13,18-19,31-32H,1-2H2,
    (H,34,35)(H,36,37)(H2,21,
    23,24)(H3,22,27,28,33)/t6
    -,7-,10-,11-,12-,13-,18-,
    19-/m1/s1;
    XRILCFTWUCUKJR-INFSMZHSSA-N    		 O=C7N=C(N)Nc1c7ncn1C5OC6COP(=O)(O)OC4C(O
    C(n2c3ncnc(N)c3nc2)C4O)COP(=O)(OC5C6O)O;
    NC1=NC(=O)c2ncn([CH]3O[CH]4CO[P](O)(=O)
    O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH
    ]3[CH]4O)n6cnc7c(N)ncnc67)c2N1; NC1=NC(=
    O)c2ncn([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H
    ]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[
    C@@H]3[C@@H]4O)n6cnc7c(N)ncnc67)c2N1; c1
    nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(
    C(COP(=O)(O4)O)OC5n6cnc7c6NC(=NC7=O)N)O)
    O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C
    @H]4[C@H](O3)COP(=O)(O[C@@H]5[C@@H]([C@@
    H](COP(=O)(O4)O)O[C@H]5n6cnc7c6NC(=NC7=O
    )N)O)O)O)N    		 cGAMP;
    2',3' cGAMP;
    c-GMP-AMP;
    c[G(2',5')pA(3',5')p]
    2167 1SZ 0 C58 H71 N21 O10 InChI=1S/C58H71N21O10/c1-
    71(2)19-12-16-59-47(80)14
    -17-62-52(83)41-22-35(28-
    73(41)4)64-54(85)43-25-37
    (30-76(43)7)66-55(86)44-2
    4-36(29-77(44)8)65-53(84)
    42-21-34(27-75(42)6)63-48
    (81)13-11-15-61-51(82)40-
    23-38(31-74(40)5)68-58(89
    )50-69-46(33-79(50)10)70-
    56(87)45-26-39(32-78(45)9
    )67-57(88)49-60-18-20-72(
    49)3/h18,20-33H,11-17,19H
    2,1-10H3,(H,59,80)(H,61,8
    2)(H,62,83)(H,63,81)(H,64
    ,85)(H,65,84)(H,66,86)(H,
    67,88)(H,68,89)(H,70,87);
    TUWUDTOJENRSJG-UHFFFAOYSA-N    		 CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC
    (=O)c3cc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5cc(
    NC(=O)c6nc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7
    C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C; O=C(NCC
    CN(C)C)CCNC(=O)c1cc(cn1C)NC(=O)c2cc(cn2C
    )NC(=O)c3cc(cn3C)NC(=O)c4cc(cn4C)NC(=O)C
    CCNC(=O)c5cc(cn5C)NC(=O)c8nc(NC(=O)c7cc(
    NC(=O)c6nccn6C)cn7C)cn8C; Cn1ccnc1C(=O)N
    c2cc(n(c2)C)C(=O)Nc3cn(c(n3)C(=O)Nc4cc(n
    (c4)C)C(=O)NCCCC(=O)Nc5cc(n(c5)C)C(=O)Nc
    6cc(n(c6)C)C(=O)Nc7cc(n(c7)C)C(=O)Nc8cc(
    n(c8)C)C(=O)NCCC(=O)NCCCN(C)C)C    		 N-[5-[[4-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxidanylidene-propyl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-4-oxidanylidene-butyl]carbamoyl]-1-methyl-pyrrol-3-yl]-1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]imidazole-2-carboxamide;
    PYRROLE-IMIDAZOLE POLYAMIDE
    2168 1T0 2 C27 H27 F N6 O2 InChI=1S/C27H27FN6O2/c1-1
    7-8-22(34-7-6-27(16-29,25
    (34)36)26(2)4-5-26)12-23(
    32-17)24(35)30-13-18-9-19
    (11-21(28)10-18)20-14-31-
    33(3)15-20/h8-12,14-15H,4
    -7,13H2,1-3H3,(H,30,35)/t
    27-/m1/s1;
    PFICVJYRZDMEIX-HHHXNRCGSA-N    		 Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3
    )C)N4CC[C@](C4=O)(C#N)C5(CC5)C; Cn1cc(cn
    1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C](
    C#N)(C4=O)C5(C)CC5)c2; Cn1cc(cn1)c2cc(F)
    cc(CNC(=O)c3cc(cc(C)n3)N4CC[C@@](C#N)(C4
    =O)C5(C)CC5)c2; Cc1cc(cc(n1)C(=O)NCc2cc(
    cc(c2)F)c3cnn(c3)C)N4CCC(C4=O)(C#N)C5(CC
    5)C    		 4-[(3R)-3-cyano-3-(1-methylcyclopropyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide
    2169 1T1 2 C28 H48 N5 O8 P InChI=1S/C28H48N5O8P/c1-2
    -3-4-5-6-7-8-9-10-11-12-1
    3-14-15-16-17-22(34)41-42
    (37,38)39-18-21-24(35)25(
    36)28(40-21)33-20-32-23-2
    6(29)30-19-31-27(23)33/h1
    9-21,24-25,28,35-36H,2-18
    H2,1H3,(H,37,38)(H2,29,30
    ,31)/t21-,24-,25-,28-/m1/
    s1;
    SWOLRYFPKWBFHG-VGSCBBJJSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OCC1C(C(C
    (O1)n2cnc3c2ncnc3N)O)O; CCCCCCCCCCCCCCCC
    CC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@
    H](O1)n2cnc3c2ncnc3N)O)O; CCCCCCCCCCCCCC
    CCCC(=O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32
    )C(O)C1O; CCCCCCCCCCCCCCCCCC(=O)O[P](O)(
    =O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)
    ncnc23; CCCCCCCCCCCCCCCCCC(=O)O[P](O)(=O
    )OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c
    (N)ncnc23    		 stearoyl adenylate;
    5'-O-[(R)-hydroxy(octadecanoyloxy)phosphoryl]adenosine
    2170 1T4
    CHEMBL1346213
    ZINC000000334165    		 13 C18 H13 N O InChI=1S/C18H13NO/c1-11(2
    0)19-16-10-8-14-6-5-12-3-
    2-4-13-7-9-15(16)18(14)17
    (12)13/h2-10H,1H3,(H,19,2
    0);
    GJNGMQYHOZFQNX-UHFFFAOYSA-N    		 O=C(Nc4ccc2ccc1cccc3c1c2c4cc3)C; CC(=O)N
    c1ccc2ccc3cccc4c3c2c1cc4; CC(=O)Nc1ccc2c
    cc3cccc4ccc1c2c34    		 N-(pyren-1-yl)acetamide
    2171 1T5
    CHEMBL3127491    		 1 C36 H37 N5 O4 InChI=1S/C36H37N5O4/c1-20
    (2)13-32(42)40-26-15-23(2
    7-11-9-22(34(39)43)17-28(
    27)35(44)45)14-24(16-26)3
    1-19-36(3,25-7-5-4-6-8-25
    )29-18-21(33(37)38)10-12-
    30(29)41-31/h4-12,14-18,2
    0,31,41H,13,19H2,1-3H3,(H
    3,37,38)(H2,39,43)(H,40,4
    2)(H,44,45)/t31-,36+/m0/s
    1;
    PDUMJXCNOKHQKH-SVXHESJVSA-N    		 CC(C)CC(=O)Nc1cc(cc(c1)c2ccc(cc2C(O)=O)C
    (N)=O)[C@@H]3C[C@](C)(c4ccccc4)c5cc(ccc5
    N3)C(N)=N; [H]/N=C(/c1ccc2c(c1)[C@@](C[C
    @H](N2)c3cc(cc(c3)NC(=O)CC(C)C)c4ccc(cc4
    C(=O)O)C(=O)N)(C)c5ccccc5)\N; CC(C)CC(=O
    )Nc1cc(cc(c1)C2CC(c3cc(ccc3N2)C(=N)N)(C)
    c4ccccc4)c5ccc(cc5C(=O)O)C(=O)N; CC(C)CC
    (=O)Nc1cc(cc(c1)c2ccc(cc2C(O)=O)C(N)=O)[
    CH]3C[C](C)(c4ccccc4)c5cc(ccc5N3)C(N)=N;
    O=C(O)c1cc(C(=O)N)ccc1c2cc(cc(NC(=O)CC(
    C)C)c2)C5Nc3ccc(C(=[N@H])N)cc3C(c4ccccc4
    )(C5)C    		 3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutanoyl)amino]biphenyl-2-carboxylic acid
    2172 1T6
    CHEMBL3127473
    ZINC000013977893    		 1 C31 H28 N4 O3 InChI=1S/C31H28N4O3/c1-31
    (22-8-3-2-4-9-22)17-27(35
    -26-13-11-20(28(32)33)16-
    25(26)31)19-7-5-6-18(14-1
    9)23-12-10-21(29(34)36)15
    -24(23)30(37)38/h2-16,27,
    35H,17H2,1H3,(H3,32,33)(H
    2,34,36)(H,37,38)/t27-,31
    +/m0/s1;
    DPAVVGLNAXECAW-JTSJOTPCSA-N    		 O=C(O)c1cc(C(=O)N)ccc1c2cccc(c2)C5Nc3ccc
    (C(=[N@H])N)cc3C(c4ccccc4)(C5)C; C[C@@]1
    (C[C@H](Nc2ccc(cc12)C(N)=N)c3cccc(c3)c4c
    cc(cc4C(O)=O)C(N)=O)c5ccccc5; CC1(CC(Nc2
    c1cc(cc2)C(=N)N)c3cccc(c3)c4ccc(cc4C(=O)
    O)C(=O)N)c5ccccc5; [H]/N=C(/c1ccc2c(c1)[
    C@@](C[C@H](N2)c3cccc(c3)c4ccc(cc4C(=O)O
    )C(=O)N)(C)c5ccccc5)\N; C[C]1(C[CH](Nc2c
    cc(cc12)C(N)=N)c3cccc(c3)c4ccc(cc4C(O)=O
    )C(N)=O)c5ccccc5    		 5-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl]phenyl]benzoic acid
    2173 1T7
    CHEMBL3127485
    ZINC000098208021    		 1 C29 H26 N4 O2 InChI=1S/C29H26N4O2/c30-2
    1-13-19(22-8-4-5-9-23(22)
    29(34)35)12-20(14-21)27-1
    6-24(17-6-2-1-3-7-17)25-1
    5-18(28(31)32)10-11-26(25
    )33-27/h1-15,24,27,33H,16
    ,30H2,(H3,31,32)(H,34,35)
    /t24-,27+/m1/s1;
    XUJJWQQLMFLJKO-SQHAQQRYSA-N    		 O=C(O)c1ccccc1c2cc(cc(N)c2)C5Nc3ccc(C(=[
    N@H])N)cc3C(c4ccccc4)C5; NC(=N)c1ccc2N[C
    H](C[CH](c3ccccc3)c2c1)c4cc(N)cc(c4)c5cc
    ccc5C(O)=O; NC(=N)c1ccc2N[C@@H](C[C@H](c
    3ccccc3)c2c1)c4cc(N)cc(c4)c5ccccc5C(O)=O
    ; c1ccc(cc1)C2CC(Nc3c2cc(cc3)C(=N)N)c4cc
    (cc(c4)N)c5ccccc5C(=O)O; [H]/N=C(\c1ccc2
    c(c1)[C@H](C[C@H](N2)c3cc(cc(c3)N)c4cccc
    c4C(=O)O)c5ccccc5)/N    		 3'-amino-5'-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid
    2174 1T8
    ZINC000263620796    		 4 C41 H54 N6 O6 InChI=1S/C41H54N6O6/c1-28
    (2)34-36(48)43-23-8-7-11-
    29-13-15-30(16-14-29)25-4
    1(52,38(50)44-34)21-10-24
    -47(46-37(49)35(40(3,4)5)
    45-39(51)53-6)27-31-17-19
    -32(20-18-31)33-12-9-22-4
    2-26-33/h7-9,12-20,22,26,
    28,34-35,52H,10-11,21,23-
    25,27H2,1-6H3,(H,43,48)(H
    ,44,50)(H,45,51)(H,46,49)
    /b8-7-/t34-,35+,41+/m0/s1;
    NKAIBDUEJMTLGH-UGLCWRDGSA-N    		 COC(=O)N[CH](C(=O)NN(CCC[C]1(O)Cc2ccc(CC
    =CCNC(=O)[CH](NC1=O)C(C)C)cc2)Cc3ccc(cc3
    )c4cccnc4)C(C)(C)C; CC(C)C1C(=O)NCC=CCc2
    ccc(cc2)CC(C(=O)N1)(CCCN(Cc3ccc(cc3)c4cc
    cnc4)NC(=O)C(C(C)(C)C)NC(=O)OC)O; CC(C)[
    C@H]1C(=O)NC/C=C\Cc2ccc(cc2)C[C@@](C(=O)
    N1)(CCCN(Cc3ccc(cc3)c4cccnc4)NC(=O)[C@H]
    (C(C)(C)C)NC(=O)OC)O; O=C(OC)NC(C(=O)NN(
    Cc2ccc(c1cccnc1)cc2)CCCC4(O)C(=O)NC(C(=O
    )NCC=CCc3ccc(cc3)C4)C(C)C)C(C)(C)C; COC(
    =O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(C\C
    =C/CNC(=O)[C@@H](NC1=O)C(C)C)cc2)Cc3ccc(
    cc3)c4cccnc4)C(C)(C)C
    2175 1T9
    ZINC000064858328    		 7 C26 H52 N O6 P InChI=1S/C26H52NO6P/c1-3-
    5-7-9-10-11-12-13-14-15-1
    6-18-19-21-25(28)24(23-33
    -34(30,31)32)27-26(29)22-
    20-17-8-6-4-2/h19,21,24-2
    5,28H,3-18,20,22-23H2,1-2
    H3,(H,27,29)(H2,30,31,32)
    /b21-19+/t24-,25+/m0/s1;
    VSSNYUXSRXINIP-WRBRXSDHSA-N    		 CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(=O)CC
    CCCCC)O; CCCCCCCCCCCCC/C=C/[C@H]([C@H](C
    OP(=O)(O)O)NC(=O)CCCCCCC)O; CCCCCCCCCCCC
    CC=C[CH](O)[CH](CO[P](O)(O)=O)NC(=O)CCCC
    CCC; O=C(NC(COP(=O)(O)O)C(O)/C=C/CCCCCCC
    CCCCCC)CCCCCCC; CCCCCCCCCCCCC\C=C\[C@@H]
    (O)[C@H](CO[P](O)(O)=O)NC(=O)CCCCCCC    		 (2S,3R,4E)-3-hydroxy-2-(octanoylamino)octadec-4-en-1-yl dihydrogen phosphate
    2176 1TA
    CHEMBL1504
    ZINC000003875481    		 2 C24 H31 F O6 InChI=1S/C24H31FO6/c1-20(
    2)30-19-10-16-15-6-5-13-9
    -14(27)7-8-21(13,3)23(15,
    25)17(28)11-22(16,4)24(19
    ,31-20)18(29)12-26/h7-9,1
    5-17,19,26,28H,5-6,10-12H
    2,1-4H3/t15-,16-,17-,19+,
    21-,22-,23-,24+/m0/s1;
    YNDXUCZADRHECN-JNQJZLCISA-N    		 C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H
    ]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=
    C[C@@]53C)F)O; CC1(C)O[C@@H]2C[C@H]3[C@@
    H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H]
    (O)C[C@]3(C)[C@@]2(O1)C(=O)CO; CC1(C)O[C
    H]2C[CH]3[CH]4CCC5=CC(=O)C=C[C]5(C)[C]4(
    F)[CH](O)C[C]3(C)[C]2(O1)C(=O)CO; C1(=O)
    C=CC2(C)C(=C1)CCC3C2(C(O)CC4(C)C3CC5C4(C
    (CO)=O)OC(C)(C)O5)F; CC1(OC2CC3C4CCC5=CC
    (=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C
    )C    		 Triamcinolone acetonide;
    (4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one
    2177 1TB
    CHEMBL1229780
    DB03656
    ZINC000000900618    		 7 C15 H17 N5 O6 S InChI=1S/C15H17N5O6S/c1-9
    -16-13(18-14(17-9)26-4)20
    (2)15(22)19-27(23,24)11-8
    -6-5-7-10(11)12(21)25-3/h
    5-8H,1-4H3,(H,19,22);
    VLCQZHSMCYCDJL-UHFFFAOYSA-N    		 Cc1nc(nc(n1)OC)N(C)C(=O)NS(=O)(=O)c2cccc
    c2C(=O)OC; O=C(OC)c1ccccc1S(=O)(=O)NC(=O
    )N(c2nc(nc(OC)n2)C)C; COC(=O)c1ccccc1[S]
    (=O)(=O)NC(=O)N(C)c2nc(C)nc(OC)n2    		 METHYL 2-[4-METHOXY-6-METHYL-1,3,5-TRAZIN-2-YL(METHYL)CARBAMOYLSULFAMOYL]BENZOATE;
    TRIBENURON METHYL
    2178 1TC
    CHEMBL3753249
    ZINC000147929531    		 1 C25 H26 Cl N3 O5 InChI=1S/C25H26ClN3O5/c1-
    16-27-14-22(34-16)24(31)2
    9-18-5-8-20(21(26)13-18)2
    3(30)28-15-25(9-11-33-12-
    10-25)17-3-6-19(32-2)7-4-
    17/h3-8,13-14H,9-12,15H2,
    1-2H3,(H,28,30)(H,29,31);
    WOVOBLGUSQNZJX-UHFFFAOYSA-N    		 Cc1ncc(o1)C(=O)Nc2ccc(c(c2)Cl)C(=O)NCC3(
    CCOCC3)c4ccc(cc4)OC; COc1ccc(cc1)C2(CCOC
    C2)CNC(=O)c3ccc(NC(=O)c4oc(C)nc4)cc3Cl    		 N-[3-chloranyl-4-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]-2-methyl-1,3-oxazole-5-carboxamide
    2179 1TD
    ZINC000012338559    		 4 C16 H11 N O3 InChI=1S/C16H11NO3/c18-15
    -13(12-6-1-2-7-14(12)17-1
    5)9-10-4-3-5-11(8-10)16(1
    9)20/h1-9H,(H,17,18)(H,19
    ,20)/b13-9+;
    MJKGNDUTAHLMMQ-UKTHLTGXSA-N    		 c1ccc2c(c1)/C(=C\c3cccc(c3)C(=O)O)/C(=O)
    N2; OC(=O)c1cccc(c1)\C=C/2C(=O)Nc3ccccc/
    23; c1ccc2c(c1)C(=Cc3cccc(c3)C(=O)O)C(=O
    )N2; O=C(O)c1cccc(c1)\C=C3/c2ccccc2NC3=O
    ; OC(=O)c1cccc(c1)C=C2C(=O)Nc3ccccc23    		 3-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]benzoic acid
    2180 1TE
    ZINC000098208022    		 1 C16 H21 N3 O4 S2 InChI=1S/C16H21N3O4S2/c1-
    7-11-10(8(2)20)14(21)19(1
    1)12(15(22)23)13(7)25-9-5
    -18(6-9)16-17-3-4-24-16/h
    3-4,7-13,20H,5-6H2,1-2H3,
    (H,22,23)/t7-,8-,10-,11-,
    12-,13-/m1/s1;
    YKLAKHLDAXNBOF-IOJHDDLYSA-N    		 C[C@@H]1[C@@H]2[C@H](C(=O)N2[C@H]([C@@H]
    1SC3CN(C3)c4nccs4)C(=O)O)[C@@H](C)O; C[C
    H](O)[CH]1[CH]2[CH](C)[CH](SC3CN(C3)c4sc
    cn4)[CH](N2C1=O)C(O)=O; O=C(O)C4N1C(=O)C
    (C(O)C)C1C(C)C4SC3CN(c2nccs2)C3; CC1C2C(
    C(=O)N2C(C1SC3CN(C3)c4nccs4)C(=O)O)C(C)O
    ; C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)[C@@H]
    (SC3CN(C3)c4sccn4)[C@@H](N2C1=O)C(O)=O    		 TEBIPENEM;
    (2S,3R,4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-{[1-(1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
    2181 1TF
    ZINC000137050300    		 3 C26 H44 N5 O8 P InChI=1S/C26H44N5O8P/c1-2
    -3-4-5-6-7-8-9-10-11-12-1
    3-14-15-20(32)39-40(35,36
    )37-16-19-22(33)23(34)26(
    38-19)31-18-30-21-24(27)2
    8-17-29-25(21)31/h17-19,2
    2-23,26,33-34H,2-16H2,1H3
    ,(H,35,36)(H2,27,28,29)/t
    19-,22-,23-,26-/m1/s1;
    CMRDSXPYXCUXMI-VJUOEERUSA-N    		 CCCCCCCCCCCCCCCC(=O)OP(=O)(O)OCC1C(C(C(O
    1)n2cnc3c2ncnc3N)O)O; CCCCCCCCCCCCCCCC(=
    O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@
    H]1O)n2cnc3c(N)ncnc23; CCCCCCCCCCCCCCCC(
    =O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)
    C1O; CCCCCCCCCCCCCCCC(=O)O[P](O)(=O)OC[C
    H]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23;
    CCCCCCCCCCCCCCCC(=O)OP(=O)(O)OC[C@@H]1[
    C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O    		 palmitoyl adenylate;
    5'-O-[(R)-(hexadecanoyloxy)(hydroxy)phosphoryl]adenosine
    2182 1TH
    CHEMBL5078241    		 1 C17 H16 F N3 S2 InChI=1S/C17H16FN3S2/c18-
    15-8-6-13(7-9-15)12-23-11
    -10-21-16(19-20-17(21)22)
    14-4-2-1-3-5-14/h1-9H,10-
    12H2,(H,20,22);
    LRQVOMZVJBZOPI-UHFFFAOYSA-N    		 Fc1ccc(CSCCN2C(=S)NN=C2c3ccccc3)cc1; c1c
    cc(cc1)C2=NNC(=S)N2CCSCc3ccc(cc3)F    		 4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
    2183 1TI 9 C27 H27 F N6 O2 InChI=1S/C27H27FN6O2/c1-1
    7-8-22(34-7-6-27(16-29,25
    (34)36)26(2)4-5-26)12-23(
    32-17)24(35)30-13-18-9-19
    (11-21(28)10-18)20-14-31-
    33(3)15-20/h8-12,14-15H,4
    -7,13H2,1-3H3,(H,30,35)/t
    27-/m0/s1;
    PFICVJYRZDMEIX-MHZLTWQESA-N    		 Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)
    N4CC[C@](C#N)(C4=O)C5(C)CC5)c2; Cn1cc(cn
    1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C](
    C#N)(C4=O)C5(C)CC5)c2; Cc1cc(cc(n1)C(=O)
    NCc2cc(cc(c2)F)c3cnn(c3)C)N4CC[C@@](C4=O
    )(C#N)C5(CC5)C; Cc1cc(cc(n1)C(=O)NCc2cc(
    cc(c2)F)c3cnn(c3)C)N4CCC(C4=O)(C#N)C5(CC
    5)C    		 4-[(3S)-3-cyano-3-(1-methylcyclopropyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide
    2184 1TJ
    ZINC000103522380    		 2 C19 H12 O5 InChI=1S/C19H12O5/c1-8-5-
    9-7-13(22)16-17(14(9)12(2
    1)6-8)18(23)10-3-2-4-11(2
    0)15(10)19(16)24/h2-6,20-
    21H,7H2,1H3;
    DFEGERWDHVCALR-UHFFFAOYSA-N    		 Cc1cc(O)c2c(CC(=O)C3=C2C(=O)c4cccc(O)c4C
    3=O)c1; O=C2C4=C(C(=O)c1c(O)cccc12)C(=O)
    Cc3cc(cc(O)c34)C; Cc1cc2c(c(c1)O)C3=C(C(
    =O)C2)C(=O)c4c(cccc4O)C3=O    		 1,8-dihydroxy-3-methyltetraphene-6,7,12(5H)-trione;
    11-DEOXY-6-OXYLANDOMYCINONE
    2185 1TK 4 C9 H15 F N3 O13 P3 InChI=1S/C9H15FN3O13P3/c1
    0-6-7(14)4(24-8(6)13-2-1-
    5(11)12-9(13)15)3-23-28(1
    9,20)26-29(21,22)25-27(16
    ,17)18/h1-2,4,6-8,14H,3H2
    ,(H,19,20)(H,21,22)(H2,11
    ,12,15)(H2,16,17,18)/t4-,
    6+,7-,8-/m1/s1;
    YKEIUAOIVAXJRI-PXBUCIJWSA-N    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)
    O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2F; C
    1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(
    =O)(O)OP(=O)(O)O)O)F; C1=CN(C(=O)N=C1N)[
    C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)OP(
    =O)(O)OP(=O)(O)O)O)F; NC1=NC(=O)N(C=C1)[
    C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P]
    (O)(O)=O)[C@@H](O)[C@@H]2F; O=P(O)(O)OP(
    =O)(O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)C(
    F)C1O    		 4-amino-1-{2-deoxy-2-fluoro-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one
    2186 1TL
    ZINC000098208023    		 0 C11 H15 N2 O9 P InChI=1S/C11H15N2O9P/c1-5
    -11(4-20-23(17,18)19)8(15
    )7(21-5)9(22-11)13-3-2-6(
    14)12-10(13)16/h2-3,5,7-9
    ,15H,4H2,1H3,(H,12,14,16)
    (H2,17,18,19)/t5-,7+,8-,9
    +,11-/m0/s1;
    YMFXFISZLBZENQ-VYQOJPKJSA-N    		 O=P(O)(O)OCC32OC(N1C(=O)NC(=O)C=C1)C(OC2
    C)C3O; C[CH]1O[CH]2[CH](O)[C]1(CO[P](O)(
    O)=O)O[CH]2N3C=CC(=O)NC3=O; CC1C2(C(C(O1
    )C(O2)N3C=CC(=O)NC3=O)O)COP(=O)(O)O; C[C
    @H]1[C@]2([C@H]([C@@H](O1)[C@@H](O2)N3C=
    CC(=O)NC3=O)O)COP(=O)(O)O; C[C@@H]1O[C@@
    H]2[C@H](O)[C@@]1(CO[P](O)(O)=O)O[C@H]2N
    3C=CC(=O)NC3=O    		 1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-alpha-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione
    2187 1TM
    CHEMBL3805438
    ZINC000095921351    		 1 C15 H13 N3 O2 InChI=1S/C15H13N3O2/c16-1
    5-13(9-1-5-11(19)6-2-9)14
    (17-18-15)10-3-7-12(20)8-
    4-10/h1-8,19-20H,(H3,16,1
    7,18);
    SDULBSMUWSNMKJ-UHFFFAOYSA-N    		 c1cc(ccc1c2c([nH]nc2N)c3ccc(cc3)O)O; Oc3
    ccc(c2c(c1ccc(O)cc1)c(nn2)N)cc3; Nc1n[nH
    ]c(c2ccc(O)cc2)c1c3ccc(O)cc3    		 4,4'-(3-amino-1H-pyrazole-4,5-diyl)diphenol
    2188 1TN
    CHEMBL264415
    ZINC000029050100    		 4 C18 H21 N O4 InChI=1S/C18H21NO4/c1-2-3
    -4-5-8-14-11-12-18(16(20)
    13-14)23-17-10-7-6-9-15(1
    7)19(21)22/h6-7,9-13,20H,
    2-5,8H2,1H3;
    ASCHWJRXPZBPHV-UHFFFAOYSA-N    		 CCCCCCc1ccc(Oc2ccccc2[N+]([O-])=O)c(O)c1
    ; CCCCCCc1ccc(c(c1)O)Oc2ccccc2[N+](=O)[O
    -]; [O-][N+](=O)c2c(Oc1ccc(cc1O)CCCCCC)c
    ccc2    		 5-hexyl-2-(2-nitrophenoxy)phenol
    2189 1TP
    ZINC000058660569    		 2 C15 H26 N4 O10 P2 S InChI=1S/C15H26N4O10P2S/c
    1-8-11(4-5-28-31(26,27)29
    -30(23,24)25)32-13(15(3,2
    2)14(20)21)19(8)7-10-6-17
    -9(2)18-12(10)16/h6,8,11,
    13,22H,4-5,7H2,1-3H3,(H,2
    0,21)(H,26,27)(H2,16,17,1
    8)(H2,23,24,25)/t8-,11-,1
    3+,15+/m0/s1;
    TYOXZTVUMWOHPA-JPRMETQZSA-N    		 C[CH]1[CH](CCO[P](O)(=O)O[P](O)(O)=O)S[C
    H](N1Cc2cnc(C)nc2N)[C](C)(O)C(O)=O; Cc1n
    cc(c(n1)N)CN2C(C(SC2C(C)(C(=O)O)O)CCOP(=
    O)(O)OP(=O)(O)O)C; C[C@H]1[C@H](CCO[P@](
    O)(=O)O[P](O)(O)=O)S[C@@H](N1Cc2cnc(C)nc
    2N)[C@@](C)(O)C(O)=O; Cc1ncc(c(n1)N)C[N@
    @]2C([C@@H](S[C@@H]2[C@](C)(C(=O)O)O)CCO
    [P@@](=O)(O)OP(=O)(O)O)C; O=P(O)(O)OP(=O
    )(O)OCCC2SC(N(Cc1cnc(nc1N)C)C2C)C(O)(C(=
    O)O)C    		 1-(2-{(2S,4R,5R)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-[(1S)-1-CARBOXY-1-HYDROXYETHYL]-4-METHYL-1,3-THIAZOLIDIN-5-YL}ETHOXY)-1,1,3,3-TETRAHYDROXY-1LAMBDA~5~-DIPHOSPHOX-1-EN-2-IUM 3-OXIDE
    2190 1TQ
    ZINC000058632078    		 0 C12 H13 N3 O4 InChI=1S/C12H13N3O4/c13-8
    (12(18)19)3-6-4-14-10-7(6
    )1-2-9(11(10)17)15-5-16/h
    1-2,4-5,8,14,17H,3,13H2,(
    H,15,16)(H,18,19)/t8-/m0/
    s1;
    KQHVKFIVZSZCEC-QMMMGPOBSA-N    		 c1cc(c(c2c1c(c[nH]2)CC(C(=O)O)N)O)NC=O;
    N[C@@H](Cc1c[nH]c2c(O)c(NC=O)ccc12)C(O)=
    O; c1cc(c(c2c1c(c[nH]2)C[C@@H](C(=O)O)N)
    O)NC=O; O=C(O)C(N)Cc2c1ccc(c(O)c1nc2)NC=
    O; N[CH](Cc1c[nH]c2c(O)c(NC=O)ccc12)C(O)
    =O    		 6-(FORMYLAMINO)-7-HYDROXY-L-TRYPTOPHAN
    2191 1TR
    CHEMBL425949
    ZINC000034282056    		 1 C20 H19 F N6 InChI=1S/C20H19FN6/c1-26(
    2)12-13-8-10-27-17(11-13)
    25-18(14-3-5-15(21)6-4-14
    )19(27)16-7-9-23-20(22)24
    -16/h3-11H,12H2,1-2H3,(H2
    ,22,23,24);
    HEPQZLAAWOEYMZ-UHFFFAOYSA-N    		 CN(C)Cc1ccn2c(c1)nc(c3ccc(F)cc3)c2c4ccnc
    (N)n4; CN(C)Cc1ccn2c(c1)nc(c2c3ccnc(n3)N
    )c4ccc(cc4)F; Fc4ccc(c1nc3cc(ccn3c1c2nc(
    ncc2)N)CN(C)C)cc4    		 4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
    2192 1TS
    ZINC000098208025    		 1 C32 H34 Cl N7 O6 S InChI=1S/C32H34ClN7O6S/c1
    -46-28-13-12-24(15-25(28)
    33)47(44,45)39-26(16-29(4
    1)37-18-21-6-4-20(17-34)5
    -7-21)32(43)40-14-2-3-27(
    40)31(42)38-19-22-8-10-23
    (11-9-22)30(35)36/h4-13,1
    5,26-27,39H,2-3,14,16,18-
    19H2,1H3,(H3,35,36)(H,37,
    41)(H,38,42)/t26-,27-/m0/
    s1;
    YNEVNNWCKYNFGX-SVBPBHIXSA-N    		 COc1ccc(cc1Cl)S(=O)(=O)NC(CC(=O)NCc2ccc(
    cc2)C#N)C(=O)N3CCCC3C(=O)NCc4ccc(cc4)C(=
    N)N; COc1ccc(cc1Cl)[S](=O)(=O)N[C@@H](CC
    (=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[C@H]3C(=O
    )NCc4ccc(cc4)C(N)=N; [H]/N=C(/c1ccc(cc1)
    CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)NCc3
    ccc(cc3)C#N)NS(=O)(=O)c4ccc(c(c4)Cl)OC)\
    N; COc1ccc(cc1Cl)[S](=O)(=O)N[CH](CC(=O)
    NCc2ccc(cc2)C#N)C(=O)N3CCC[CH]3C(=O)NCc4
    ccc(cc4)C(N)=N; O=C(NCc1ccc(C(=[N@H])N)c
    c1)C4N(C(=O)C(NS(=O)(=O)c2ccc(OC)c(Cl)c2
    )CC(=O)NCc3ccc(C#N)cc3)CCC4    		 (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-chloro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)methyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide
    2193 1TT
    ZINC000263620533    		 1 C19 H23 Cl F3 N5 O2 InChI=1S/C19H23ClF3N5O2/c
    1-12-11-30-5-4-26(12)16-7
    -17(29)27-3-2-15(19(21,22
    )23)28(18(27)25-16)10-13-
    6-14(20)9-24-8-13/h6,8-9,
    12,15,18H,2-5,7,10-11H2,1
    H3/t12-,15+,18+/m1/s1;
    HTJGYDUKBSAZGM-MRAWALMUSA-N    		 CC1COCCN1C2=NC3N(CCC(N3Cc4cc(cnc4)Cl)C(F
    )(F)F)C(=O)C2; C[C@@H]1COCCN1C2=N[C@@H]3
    N(Cc4cncc(Cl)c4)[C@@H](CCN3C(=O)C2)C(F)(
    F)F; FC(F)(F)C3N(C2N=C(N1C(COCC1)C)CC(=O
    )N2CC3)Cc4cc(Cl)cnc4; C[C@@H]1COCCN1C2=N
    C3N(CC[C@H](N3Cc4cc(cnc4)Cl)C(F)(F)F)C(=
    O)C2; C[CH]1COCCN1C2=N[CH]3N(Cc4cncc(Cl)
    c4)[CH](CCN3C(=O)C2)C(F)(F)F    		 (8S)-9-[(5-chloranylpyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one
    2194 1TU
    ZINC000098208026    		 0 C12 H12 F2 N2 O2 InChI=1S/C12H12F2N2O2/c1-
    6-15-10(12(18)16(6)2)5-7-
    3-8(13)11(17)9(14)4-7/h3-
    4,17-18H,5H2,1-2H3;
    MSZRPLCUVKFQJC-UHFFFAOYSA-N    		 Cc1nc(c(n1C)O)Cc2cc(c(c(c2)F)O)F; Cn1c(C
    )nc(Cc2cc(F)c(O)c(F)c2)c1O; Fc1cc(cc(F)c
    1O)Cc2nc(n(c2O)C)C    		 4-(3,5-difluoro-4-hydroxybenzyl)-1,2-dimethyl-1H-imidazol-5-ol
    2195 1TW 0 C11 H16 N5 O7 P Se InChI=1S/C11H16N5O7PSe/c1
    -25-7-6(17)4(2-22-24(19,2
    0)21)23-10(7)16-3-13-5-8(
    16)14-11(12)15-9(5)18/h3-
    4,6-7,10,17H,2H2,1H3,(H2,
    19,20,21)(H3,12,14,15,18)
    /t4-,6-,7+,10-/m1/s1;
    VGEIDTKNQDSGED-UHTZMRCNSA-N    		 O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C([S
    e]C)C3O; C[Se][C@H]1[C@@H]([C@H](O[C@H]1
    n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O; C[Se]
    [CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2c
    nc3C(=O)NC(=Nc23)N; C[Se][C@H]1[C@H](O)[
    C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC
    (=Nc23)N; C[Se]C1C(C(OC1n2cnc3c2N=C(NC3=
    O)N)COP(=O)(O)O)O    		 2-amino-9-(2-Se-methyl-5-O-phosphono-2-seleno-beta-D-arabinofuranosyl)-1,9-dihydro-6H-purin-6-one
    2196 1TX
    ZINC000013352245    		 0 C8 H15 N O4 InChI=1S/C8H15NO4/c1-13-7
    (10)5-3-2-4-6(9)8(11)12/h
    6H,2-5,9H2,1H3,(H,11,12)/
    t6-/m0/s1;
    JDVRHBSRVFYFOR-LURJTMIESA-N    		 COC(=O)CCCC[C@@H](C(=O)O)N; O=C(OC)CCCCC
    (C(=O)O)N; COC(=O)CCCC[C@H](N)C(O)=O; CO
    C(=O)CCCCC(C(=O)O)N; COC(=O)CCCC[CH](N)C
    (O)=O    		 (2S)-2-amino-7-methoxy-7-oxoheptanoic acid
    2197 1TY
    ZINC000058632081    		 0 C17 H18 N2 O4 InChI=1S/C17H18N2O4/c18-1
    3(17(22)23)8-12-9-14(16(2
    1)10-15(12)20)19-7-6-11-4
    -2-1-3-5-11/h1-5,9-10,13,
    21H,6-8,18H2,(H,22,23)/b1
    9-14+/t13-/m0/s1;
    JCOGSGITPATJKQ-AZDDOORDSA-N    		 N[C@@H](CC1=CC(=NCCc2ccccc2)C(=CC1=O)O)C
    (O)=O; c1ccc(cc1)CC/N=C/2\C=C(C(=O)C=C2O
    )C[C@@H](C(=O)O)N; N[CH](CC1=CC(=NCCc2cc
    ccc2)C(=CC1=O)O)C(O)=O; O=C2C=C(O)/C(=N/
    CCc1ccccc1)C=C2CC(C(=O)O)N; c1ccc(cc1)CC
    N=C2C=C(C(=O)C=C2O)CC(C(=O)O)N    		 3-{(3E)-4-HYDROXY-6-OXO-3-[(2-PHENYLETHYL)IMINO]CYCLOHEXA-1,4-DIEN-1-YL}ALANINE
    2198 1TZ
    CHEMBL4797373
    ZINC000098208027    		 6 C21 H24 N4 O InChI=1S/C21H24N4O/c1-13-
    8-14(2)18(15(3)9-13)12-24
    -25-21(26)19(22)10-16-11-
    23-20-7-5-4-6-17(16)20/h4
    -9,11-12,19,23H,10,22H2,1
    -3H3,(H,25,26)/b24-12+/t1
    9-/m0/s1;
    KKEDWXLWEPQNQM-OGBFJMLUSA-N    		 Cc1cc(C)c(C=NNC(=O)[CH](N)Cc2c[nH]c3cccc
    c23)c(C)c1; Cc1cc(c(c(c1)C)C=NNC(=O)C(Cc
    2c[nH]c3c2cccc3)N)C; O=C(N/N=C/c1c(cc(cc
    1C)C)C)C(N)Cc3c2ccccc2nc3; Cc1cc(c(c(c1)
    C)/C=N/NC(=O)[C@H](Cc2c[nH]c3c2cccc3)N)C
    ; Cc1cc(C)c(\C=N\NC(=O)[C@@H](N)Cc2c[nH]
    c3ccccc23)c(C)c1    		 (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide;
    (2S)-2-amino-3-(1H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methyleneamino]propanamide
    2199 1U0
    ZINC000098208028    		 4 C15 H23 N3 O9 P2 S InChI=1S/C15H23N3O9P2S/c1
    -8-11(5-10-6-17-9(2)18-15
    (10)16)14(12(20)7-19)30-1
    3(8)3-4-26-29(24,25)27-28
    (21,22)23/h6,12,19-20H,3-
    5,7H2,1-2H3,(H,24,25)(H2,
    16,17,18)(H2,21,22,23)/t1
    2-/m1/s1;
    AZNRIYLXMXTRTE-GFCCVEGCSA-N    		 O=P(O)(O)OP(=O)(O)OCCc1sc(c(c1C)Cc2cnc(n
    c2N)C)C(O)CO; Cc1c(sc(c1Cc2cnc(nc2N)C)C(
    CO)O)CCOP(=O)(O)OP(=O)(O)O; Cc1ncc(Cc2c(
    C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)
    CO)c(N)n1; Cc1ncc(Cc2c(C)c(CCO[P](O)(=O)
    O[P](O)(O)=O)sc2[C@H](O)CO)c(N)n1; Cc1c(
    sc(c1Cc2cnc(nc2N)C)[C@@H](CO)O)CCOP(=O)(
    O)OP(=O)(O)O    		 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1,2-dihydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate
    2200 1U1
    ZINC000019737390    		 2 C5 H4 Cl N O4 S2 InChI=1S/C5H4ClNO4S2/c6-3
    -1-2(13(7,10)11)4(12-3)5(
    8)9/h1H,(H,8,9)(H2,7,10,1
    1);
    DLCJPZJBDWBNQJ-UHFFFAOYSA-N    		 c1c(c(sc1Cl)C(=O)O)S(=O)(=O)N; N[S](=O)(
    =O)c1cc(Cl)sc1C(O)=O; O=S(=O)(c1c(sc(Cl)
    c1)C(=O)O)N    		 5-chloro-3-sulfamoylthiophene-2-carboxylic acid
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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