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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    2201 1U2
    CHEMBL556663
    ZINC000043023346    		 1 C18 H16 N4 O InChI=1S/C18H16N4O/c19-17
    (20)14-7-6-13-11-16(9-8-1
    2(13)10-14)22-18(23)21-15
    -4-2-1-3-5-15/h1-11H,(H3,
    19,20)(H2,21,22,23);
    JSKAQIFORULOPI-UHFFFAOYSA-N    		 [H]/N=C(/c1ccc2cc(ccc2c1)NC(=O)Nc3ccccc3
    )\N; NC(=N)c1ccc2cc(NC(=O)Nc3ccccc3)ccc2
    c1; c1ccc(cc1)NC(=O)Nc2ccc3cc(ccc3c2)C(=
    N)N; O=C(Nc1ccccc1)Nc3cc2ccc(C(=[N@H])N)
    cc2cc3    		 6-[(phenylcarbamoyl)amino]naphthalene-2-carboximidamide
    2202 1U3
    CHEMBL1741573
    ZINC000000083696    		 2 C13 H11 Cl N2 O4 InChI=1S/C13H11ClN2O4/c1-
    7-11(13(19)15-6-10(17)18)
    12(16-20-7)8-4-2-3-5-9(8)
    14/h2-5H,6H2,1H3,(H,15,19
    )(H,17,18);
    NDCUMIWQWHIBAL-UHFFFAOYSA-N    		 Cc1onc(c2ccccc2Cl)c1C(=O)NCC(O)=O; O=C(O
    )CNC(=O)c2c(onc2c1c(Cl)cccc1)C; Cc1c(c(n
    o1)c2ccccc2Cl)C(=O)NCC(=O)O    		 N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine
    2203 1U4
    ZINC000058632085    		 1 C24 H32 N3 O7 P InChI=1S/C24H32N3O7P/c1-1
    7(2)13-21(23(29)30)26-22(
    28)20(14-18-9-5-3-6-10-18
    )27-35(32,33)16-25-24(31)
    34-15-19-11-7-4-8-12-19/h
    3-12,17,20-21H,13-16H2,1-
    2H3,(H,25,31)(H,26,28)(H,
    29,30)(H2,27,32,33)/t20-,
    21-/m0/s1;
    XQFJAKNVSJXHDS-SFTDATJTSA-N    		 CC(C)CC(C(=O)O)NC(=O)C(Cc1ccccc1)NP(=O)(
    CNC(=O)OCc2ccccc2)O; CC(C)C[C@@H](C(=O)O
    )NC(=O)[C@H](Cc1ccccc1)N[P@](=O)(CNC(=O)
    OCc2ccccc2)O; O=C(O)C(NC(=O)C(NP(=O)(O)C
    NC(=O)OCc1ccccc1)Cc2ccccc2)CC(C)C; CC(C)
    C[C@H](NC(=O)[C@H](Cc1ccccc1)N[P](O)(=O)
    CNC(=O)OCc2ccccc2)C(O)=O; CC(C)C[CH](NC(
    =O)[CH](Cc1ccccc1)N[P](O)(=O)CNC(=O)OCc2
    ccccc2)C(O)=O    		 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-phenylalanyl-L-leucine
    2204 1U5
    ZINC000000120615    		 2 C10 H14 O4 InChI=1S/C10H14O4/c1-8(2)
    9(3)4-5-10(8,6(11)12)14-7
    (9)13/h4-5H2,1-3H3,(H,11,
    12)/t9-,10+/m1/s1;
    KPWKPGFLZGMMFX-ZJUUUORDSA-N    		 O=C(O)C12OC(=O)C(CC1)(C2(C)C)C; CC1(C2(C
    CC1(OC2=O)C(=O)O)C)C; CC1(C)[C@]2(C)CC[C
    @]1(OC2=O)C(O)=O; C[C@]12CC[C@](C1(C)C)(
    OC2=O)C(=O)O; CC1(C)[C]2(C)CC[C]1(OC2=O)
    C(O)=O    		 (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
    2205 1U6
    CHEMBL2136061
    ZINC000000119654    		 5 C8 H12 N2 O2 S InChI=1S/C8H12N2O2S/c1-3-
    9-6(11)5-7(12)10(4-2)8(9)
    13/h3-5H2,1-2H3;
    SHBTUGJAKBRBBJ-UHFFFAOYSA-N    		 S=C1N(C(=O)CC(=O)N1CC)CC; CCN1C(=O)CC(=O
    )N(C1=S)CC; CCN1C(=O)CC(=O)N(CC)C1=S    		 1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
    2206 1U7
    ZINC000003684328    		 1 C15 H21 N O InChI=1S/C15H21NO/c17-15(
    12-6-2-1-3-7-12)10-11-16-
    14-9-5-4-8-13(14)15/h1-3,
    6-7,13-14,16-17H,4-5,8-11
    H2/t13-,14-,15-/m0/s1;
    JENIXYWBDVSBMO-KKUMJFAQSA-N    		 c1ccc(cc1)C2(CCNC3C2CCCC3)O; O[C]1(CCN[C
    H]2CCCC[CH]12)c3ccccc3; O[C@@]1(CCN[C@H]
    2CCCC[C@H]12)c3ccccc3; OC2(c1ccccc1)C3C(
    NCC2)CCCC3; c1ccc(cc1)[C@]2(CCN[C@@H]3[C
    @@H]2CCCC3)O    		 (4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol
    2207 1U8
    ZINC000098208029    		 0 C14 H17 N O5 InChI=1S/C14H17NO5/c1-8-4
    -3-5-9(2)13(8)14(19)20-7-
    11(16)10(15)6-12(17)18/h3
    -5,10H,6-7,15H2,1-2H3,(H,
    17,18)/t10-/m0/s1;
    LGZCUCLBOSCDMA-JTQLQIEISA-N    		 Cc1cccc(C)c1C(=O)OCC(=O)[C@@H](N)CC(O)=O
    ; O=C(O)CC(N)C(=O)COC(=O)c1c(cccc1C)C; C
    c1cccc(c1C(=O)OCC(=O)[C@H](CC(=O)O)N)C;
    Cc1cccc(C)c1C(=O)OCC(=O)[CH](N)CC(O)=O;
    Cc1cccc(c1C(=O)OCC(=O)C(CC(=O)O)N)C    		 (3S)-3-amino-5-[(2,6-dimethylbenzoyl)oxy]-4-oxopentanoic acid
    2208 1U9
    CHEMBL551628
    ZINC000043059280    		 1 C21 H20 N2 O InChI=1S/C21H20N2O/c22-21
    (23)20-9-8-18-13-17(6-7-1
    9(18)14-20)5-4-15-2-1-3-1
    6(12-15)10-11-24/h1-9,12-
    14,24H,10-11H2,(H3,22,23)
    /b5-4+;
    RRGBOWXXLBROIW-SNAWJCMRSA-N    		 c1cc(cc(c1)C=Cc2ccc3cc(ccc3c2)C(=N)N)CCO
    ; [H]/N=C(/c1ccc2cc(ccc2c1)/C=C/c3cccc(c
    3)CCO)\N; NC(=N)c1ccc2cc(/C=C/c3cccc(CCO
    )c3)ccc2c1; NC(=N)c1ccc2cc(C=Cc3cccc(CCO
    )c3)ccc2c1; OCCc1cccc(c1)\C=C\c3cc2ccc(C
    (=[N@H])N)cc2cc3    		 6-{(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl}naphthalene-2-carboximidamide
    2209 1UA
    CHEMBL1371684
    ZINC000006531058    		 3 C15 H16 N2 O S InChI=1S/C15H16N2OS/c1-10
    -5-7-11(8-6-10)9-19-15-16
    -13-4-2-3-12(13)14(18)17-
    15/h5-8H,2-4,9H2,1H3,(H,1
    6,17,18);
    SEZPRMPVJMVCBV-UHFFFAOYSA-N    		 Cc1ccc(CSC2=NC3=C(CCC3)C(=O)N2)cc1; O=C2
    C3=C(N=C(SCc1ccc(cc1)C)N2)CCC3; Cc1ccc(c
    c1)CSC2=NC3=C(CCC3)C(=O)N2    		 2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
    2210 1UC
    ZINC000100253045    		 1 C7 H7 N O5 InChI=1S/C7H7NO5/c8-5(7(1
    2)13)4(6(10)11)2-1-3-9/h1
    -3H,8H2,(H,10,11)(H,12,13
    )/b2-1+,5-4+;
    KACPVQQHDVBVFC-PMRVSPHWSA-N    		 NC(\C(O)=O)=C(/C=C/C=O)C(O)=O; C(=CC(=C(
    C(=O)O)N)C(=O)O)C=O; NC(C(O)=O)=C(C=CC=O
    )C(O)=O; O=C(O)C(=C(/C=C\C=O)C(=O)O)/N;
    C(=C/C(=C(/C(=O)O)\N)/C(=O)O)C=O    		 (2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid
    2211 1UD
    ZINC000263620254    		 2 C18 H24 N6 O5 InChI=1S/C18H24N6O5/c1-20
    -18-21-9-6-8-11(22-17(19)
    24-15(8)26)7(12(9)23-18)4
    -5-10-14(27-2)13(25)16(28
    -3)29-10/h6,10,13-14,16,2
    5H,4-5H2,1-3H3,(H2,20,21,
    23)(H3,19,22,24,26)/t10-,
    13-,14-,16-/m1/s1;
    AYNKUXIALNGELF-DSPGLSBSSA-N    		 CNc1[nH]c2cc3c(c(c2n1)CCC4C(C(C(O4)OC)O)
    OC)N=C(NC3=O)N; CNc1[nH]c2cc3C(=O)NC(=Nc
    3c(CC[CH]4O[CH](OC)[CH](O)[CH]4OC)c2n1)N
    ; O=C1NC(=Nc3c1cc2nc(nc2c3CCC4OC(OC)C(O)
    C4OC)NC)N; CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC
    [C@H]4O[C@@H](OC)[C@H](O)[C@@H]4OC)c2n1)
    N; CNc1[nH]c2cc3c(c(c2n1)CC[C@@H]4[C@H](
    [C@H]([C@@H](O4)OC)O)OC)N=C(NC3=O)N    		 methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-3-O-methyl-beta-D-ribo-hexofuranoside
    2212 1UE
    CHEMBL3099580
    ZINC000098208030    		 8 C16 H12 N4 O S InChI=1S/C16H12N4OS/c17-1
    6-19-14-13(15(21)20-16)12
    -10(18-14)7-4-8-11(12)22-
    9-5-2-1-3-6-9/h1-8H,(H4,1
    7,18,19,20,21);
    RURPYDOTPJEGPP-UHFFFAOYSA-N    		 c1ccc(cc1)Sc2cccc3c2c4c([nH]3)N=C(NC4=O)
    N; NC1=Nc2[nH]c3cccc(Sc4ccccc4)c3c2C(=O)
    N1; O=C3c4c2c(Sc1ccccc1)cccc2nc4N=C(N)N3    		 2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one
    2213 1UF
    CHEMBL224868
    ZINC000013586664    		 5 C19 H18 Cl N5 O6 S InChI=1S/C19H18ClN5O6S/c1
    -7-14(13-15(22-7)24-19(21
    )25-17(13)29)32-8-2-3-9(1
    0(20)6-8)16(28)23-11(18(3
    0)31)4-5-12(26)27/h2-3,6,
    11H,4-5H2,1H3,(H,23,28)(H
    ,26,27)(H,30,31)(H4,21,22
    ,24,25,29)/t11-/m0/s1;
    DTVBRZFMWHDIOO-NSHDSACASA-N    		 Cc1[nH]c2N=C(N)NC(=O)c2c1Sc3ccc(c(Cl)c3)
    C(=O)N[C@@H](CCC(O)=O)C(O)=O; O=C(O)C(NC
    (=O)c3ccc(Sc1c(nc2N=C(N)NC(=O)c12)C)cc3C
    l)CCC(=O)O; Cc1[nH]c2N=C(N)NC(=O)c2c1Sc3
    ccc(c(Cl)c3)C(=O)N[CH](CCC(O)=O)C(O)=O;
    Cc1c(c2c([nH]1)N=C(NC2=O)N)Sc3ccc(c(c3)C
    l)C(=O)NC(CCC(=O)O)C(=O)O    		 N-{4-[(2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-chlorobenzoyl}-L-glutamic acid
    2214 1UG
    CHEMBL3099581
    ZINC000098208031    		 8 C20 H14 N4 O S InChI=1S/C20H14N4OS/c21-2
    0-23-18-17(19(25)24-20)16
    -13(22-18)8-4-10-15(16)26
    -14-9-3-6-11-5-1-2-7-12(1
    1)14/h1-10H,(H4,21,22,23,
    24,25);
    NSASWBYEPOLHJW-UHFFFAOYSA-N    		 c1ccc2c(c1)cccc2Sc3cccc4c3c5c([nH]4)N=C(
    NC5=O)N; NC1=Nc2[nH]c3cccc(Sc4cccc5ccccc
    45)c3c2C(=O)N1; O=C4c5c3c(Sc2c1ccccc1ccc
    2)cccc3nc5N=C(N)N4    		 2-Amino-5-(1-naphthylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one
    2215 1UH
    CHEMBL2407766
    ZINC000095920804    		 1 C23 H21 N5 O S InChI=1S/C23H21N5OS/c24-2
    3-21-18(10-20(29-21)17-3-
    1-2-14-6-9-30-22(14)17)19
    (12-26-23)15-11-27-28(13-
    15)16-4-7-25-8-5-16/h1-3,
    6,9-13,16,25H,4-5,7-8H2,(
    H2,24,26);
    HYMAZAOGZLVDSM-UHFFFAOYSA-N    		 c1cc2ccsc2c(c1)c3cc4c(cnc(c4o3)N)c5cnn(c
    5)C6CCNCC6; Nc1ncc(c2cnn(c2)C3CCNCC3)c4c
    c(oc14)c5cccc6ccsc56; n1n(cc(c1)c3c2cc(o
    c2c(nc3)N)c5cccc4c5scc4)C6CCNCC6    		 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine
    2216 1UI 9 C28 H26 F N5 O3 InChI=1S/C28H26FN5O3/c1-1
    7-7-23(34-6-5-28(16-30,27
    (34)36)21-3-4-21)12-25(33
    -17)26(35)32-13-18-8-19(1
    0-22(29)9-18)20-11-24(37-
    2)15-31-14-20/h7-12,14-15
    ,21H,3-6,13H2,1-2H3,(H,32
    ,35)/t28-/m1/s1;
    RXELMDABJFGOHE-MUUNZHRXSA-N    		 COc1cncc(c1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n
    3)N4CC[C](C#N)(C5CC5)C4=O)c2; Cc1cc(cc(n
    1)C(=O)NCc2cc(cc(c2)F)c3cc(cnc3)OC)N4CCC
    (C4=O)(C#N)C5CC5; Cc1cc(cc(n1)C(=O)NCc2c
    c(cc(c2)F)c3cc(cnc3)OC)N4CC[C@@](C4=O)(C
    #N)C5CC5; COc1cncc(c1)c2cc(F)cc(CNC(=O)c
    3cc(cc(C)n3)N4CC[C@@](C#N)(C5CC5)C4=O)c2    		 4-[(3S)-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide
    2217 1UJ
    CHEMBL2418960
    ZINC000004275315    		 1 C11 H10 N2 O3 S InChI=1S/C11H10N2O3S/c1-6
    (14)12-11-13-8-4-3-7(10(1
    5)16-2)5-9(8)17-11/h3-5H,
    1-2H3,(H,12,13,14);
    SJYCCQFFJCNNSS-UHFFFAOYSA-N    		 CC(=O)Nc1nc2ccc(cc2s1)C(=O)OC; COC(=O)c1
    ccc2nc(NC(C)=O)sc2c1; O=C(OC)c1ccc2nc(sc
    2c1)NC(=O)C    		 methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate
    2218 1UK
    CHEMBL2418954
    ZINC000095920958    		 1 C15 H12 F3 N5 O InChI=1S/C15H12F3N5O/c1-8
    (24)21-12-7-23-6-9(2-3-13
    (23)22-12)10-4-11(15(16,1
    7)18)14(19)20-5-10/h2-7H,
    1H3,(H2,19,20)(H,21,24);
    TVUPSIBSWDXJGQ-UHFFFAOYSA-N    		 CC(=O)Nc1cn2cc(ccc2n1)c3cc(c(nc3)N)C(F)(
    F)F; CC(=O)Nc1cn2cc(ccc2n1)c3cnc(N)c(c3)
    C(F)(F)F; FC(F)(F)c3cc(c1ccc2nc(cn2c1)NC
    (=O)C)cnc3N    		 N-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl}acetamide
    2219 1UL
    CHEMBL2407759
    ZINC000072316188    		 1 C23 H21 N7 O2 S InChI=1S/C23H21N7O2S/c1-1
    3(31)29-7-5-15(6-8-29)30-
    12-14(10-26-30)18-11-25-2
    3(24)21-17(18)9-20(32-21)
    16-3-2-4-19-22(16)33-28-2
    7-19/h2-4,9-12,15H,5-8H2,
    1H3,(H2,24,25);
    XDCWLOMVUOZXFY-UHFFFAOYSA-N    		 CC(=O)N1CCC(CC1)n2cc(cn2)c3cnc(c4c3cc(o4
    )c5cccc6c5snn6)N; CC(=O)N1CCC(CC1)n2cc(c
    n2)c3cnc(N)c4oc(cc34)c5cccc6nnsc56; O=C(
    N6CCC(n1ncc(c1)c3c2cc(oc2c(nc3)N)c4cccc5
    nnsc45)CC6)C    		 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanone
    2220 1UN
    CHEMBL584
    DB00220
    ZINC000003833846    		 24 C32 H45 N3 O4 S InChI=1S/C32H45N3O4S/c1-2
    1-25(15-10-16-28(21)36)30
    (38)33-26(20-40-24-13-6-5
    -7-14-24)29(37)19-35-18-2
    3-12-9-8-11-22(23)17-27(3
    5)31(39)34-32(2,3)4/h5-7,
    10,13-16,22-23,26-27,29,3
    6-37H,8-9,11-12,17-20H2,1
    -4H3,(H,33,38)(H,34,39)/t
    22-,23+,26-,27-,29+/m0/s1;
    QAGYKUNXZHXKMR-HKWSIXNMSA-N    		 Cc1c(O)cccc1C(=O)N[CH](CSc2ccccc2)[CH](O
    )CN3C[CH]4CCCC[CH]4C[CH]3C(=O)NC(C)(C)C;
    Cc1c(O)cccc1C(=O)N[C@@H](CSc2ccccc2)[C@
    H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(
    C)(C)C; O=C(c1cccc(O)c1C)NC(CSc2ccccc2)C
    (O)CN4C(C(=O)NC(C)(C)C)CC3CCCCC3C4; Cc1c
    (cccc1O)C(=O)NC(CSc2ccccc2)C(CN3CC4CCCCC
    4CC3C(=O)NC(C)(C)C)O; Cc1c(cccc1O)C(=O)N
    [C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4C
    CCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O    		 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE;
    NELFINAVIR MESYLATE AG1343
    2221 1UO
    CHEMBL2408611    		 1 C22 H19 Cl N6 O2 S InChI=1S/C22H19ClN6O2S/c2
    3-18-17-15(11-8-26-29(10-
    11)12-4-6-13(30)7-5-12)9-
    25-22(24)20(17)31-19(18)1
    4-2-1-3-16-21(14)32-28-27
    -16/h1-3,8-10,12-13,30H,4
    -7H2,(H2,24,25)/t12-,13-;
    IXXBWYJJOYSCNJ-JOCQHMNTSA-N    		 Nc1ncc(c2cnn(c2)[CH]3CC[CH](O)CC3)c4c(Cl
    )c(oc14)c5cccc6nnsc56; Nc1ncc(c2cnn(c2)[
    C@H]3CC[C@H](O)CC3)c4c(Cl)c(oc14)c5cccc6
    nnsc56; c1cc(c2c(c1)nns2)c3c(c4c(cnc(c4o
    3)N)c5cnn(c5)C6CCC(CC6)O)Cl; Clc5c6c(c1c
    n(nc1)C2CCC(O)CC2)cnc(N)c6oc5c3cccc4nnsc
    34    		 trans-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexanol
    2222 1UP
    CHEMBL540173
    ZINC000042989240    		 1 C14 H15 N3 O3 InChI=1S/C14H15N3O3/c1-19
    -11-5-4-8-2-3-9(14(16)17)
    6-10(8)13(11)20-7-12(15)1
    8/h2-6H,7H2,1H3,(H2,15,18
    )(H3,16,17);
    ILLPJIZSGRJOPC-UHFFFAOYSA-N    		 [H]/N=C(/c1ccc2ccc(c(c2c1)OCC(=O)N)OC)\N
    ; O=C(N)COc1c2c(ccc1OC)ccc(c2)C(=[N@H])N
    ; COc1ccc2ccc(cc2c1OCC(=O)N)C(=N)N; COc1
    ccc2ccc(cc2c1OCC(N)=O)C(N)=N    		 2-[(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxy]acetamide
    2223 1UQ
    CHEMBL2431003
    ZINC000096284888    		 2 C10 H14 N O5 P S InChI=1S/C10H14NO5PS/c1-1
    1(13)9(12)7-18-10(17(14,1
    5)16)8-5-3-2-4-6-8/h2-6,1
    0,13H,7H2,1H3,(H2,14,15,1
    6)/t10-/m0/s1;
    IWQBQVIYTMIQRL-JTQLQIEISA-N    		 CN(O)C(=O)CS[C@@H](c1ccccc1)[P](O)(O)=O;
    CN(C(=O)CS[C@@H](c1ccccc1)P(=O)(O)O)O;
    CN(C(=O)CSC(c1ccccc1)P(=O)(O)O)O; CN(O)C
    (=O)CS[CH](c1ccccc1)[P](O)(O)=O; O=P(O)(
    O)C(SCC(=O)N(O)C)c1ccccc1    		 [(S)-({2-[hydroxy(methyl)amino]-2-oxoethyl}sulfanyl)(phenyl)methyl]phosphonic acid
    2224 1UR
    CHEMBL165822
    ZINC000005548966    		 2 C16 H10 O4 InChI=1S/C16H10O4/c17-13-
    9-15(20-14-4-2-1-3-12(13)
    14)10-5-7-11(8-6-10)16(18
    )19/h1-9H,(H,18,19);
    GDILHIUGUNCNDU-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C(=O)O;
    O=C(O)c3ccc(C=2Oc1ccccc1C(=O)C=2)cc3; O
    C(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2    		 4-(4-oxo-4H-chromen-2-yl)benzoic acid
    2225 1US
    CHEMBL4162007
    ZINC000098208032    		 4 C18 H21 Cl O2 InChI=1S/C18H21ClO2/c1-2-
    3-4-5-8-14-11-12-18(16(20
    )13-14)21-17-10-7-6-9-15(
    17)19/h6-7,9-13,20H,2-5,8
    H2,1H3;
    QXCNLBOWURGQPC-UHFFFAOYSA-N    		 CCCCCCc1ccc(Oc2ccccc2Cl)c(O)c1; CCCCCCc1
    ccc(c(c1)O)Oc2ccccc2Cl; Clc2ccccc2Oc1ccc
    (cc1O)CCCCCC    		 2-(2-chloranylphenoxy)-5-hexyl-phenol
    2226 1UT
    CHEMBL2431868
    ZINC000001042148    		 2 C17 H15 N O2 InChI=1S/C17H15NO2/c1-18(
    2)13-9-7-12(8-10-13)17-11
    -15(19)14-5-3-4-6-16(14)2
    0-17/h3-11H,1-2H3;
    PCKPYMMHFFXBPF-UHFFFAOYSA-N    		 O=C1c3c(OC(=C1)c2ccc(N(C)C)cc2)cccc3; CN
    (C)c1ccc(cc1)C2=CC(=O)c3ccccc3O2    		 2-[4-(dimethylamino)phenyl]-4H-chromen-4-one
    2227 1UV
    CHEMBL4637365
    ZINC000113151286    		 0 C19 H20 F N3 O4 InChI=1S/C19H20FN3O4/c20-
    13-5-10-16(23(9-1-2-9)6-1
    1(18(10)24)19(25)26)12-7-
    27-8-15-14(21)3-4-22(15)1
    7(12)13/h5-6,9,14-15H,1-4
    ,7-8,21H2,(H,25,26)/t14-,
    15-/m1/s1;
    DXDXKLSOWWPCNV-HUUCEWRRSA-N    		 N[CH]1CCN2[CH]1COCc3c2c(F)cc4C(=O)C(=CN(
    C5CC5)c34)C(O)=O; N[C@@H]1CCN2[C@@H]1COC
    c3c2c(F)cc4C(=O)C(=CN(C5CC5)c34)C(O)=O;
    O=C(O)C4=CN(c3c2c(N1CCC(N)C1COC2)c(F)cc3
    C4=O)C5CC5; c1c2c(c3c(c1F)N4CC[C@H]([C@H
    ]4COC3)N)N(C=C(C2=O)C(=O)O)C5CC5; c1c2c(
    c3c(c1F)N4CCC(C4COC3)N)N(C=C(C2=O)C(=O)O
    )C5CC5    		 (3aS,4R)-4-amino-13-cyclopropyl-8-fluoro-10-oxo-3a,4,5,6,10,13-hexahydro-1H,3H-pyrrolo[2',1':3,4][1,4]oxazepino[5,6-h]quinoline-11-carboxylic acid
    2228 1UW
    CHEMBL2431799
    ZINC000000173749    		 2 C18 H14 O4 InChI=1S/C18H14O4/c1-2-21
    -18(20)13-9-7-12(8-10-13)
    17-11-15(19)14-5-3-4-6-16
    (14)22-17/h3-11H,2H2,1H3;
    DNBRLXGCVKXLTH-UHFFFAOYSA-N    		 CCOC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2; O
    =C(OCC)c3ccc(C=2Oc1ccccc1C(=O)C=2)cc3    		 ethyl 4-(4-oxo-4H-chromen-2-yl)benzoate
    2229 1UX
    CHEMBL2426573
    ZINC000095921210    		 2 C22 H29 N5 O3 S2 InChI=1S/C22H29N5O3S2/c1-
    5-6-17-14(11-31-21-26-18(
    23)10-19(24)27-21)25-20(3
    2-17)13-7-8-15(29-4)16(9-
    13)30-12-22(2,3)28/h7-10,
    28H,5-6,11-12H2,1-4H3,(H4
    ,23,24,26,27);
    PWASXBOUTAWHOZ-UHFFFAOYSA-N    		 n1c(c(sc1c2cc(OCC(O)(C)C)c(OC)cc2)CCC)CS
    c3nc(N)cc(n3)N; CCCc1sc(nc1CSc2nc(N)cc(N
    )n2)c3ccc(OC)c(OCC(C)(C)O)c3; CCCc1c(nc(
    s1)c2ccc(c(c2)OCC(C)(C)O)OC)CSc3nc(cc(n3
    )N)N    		 1-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol
    2230 1UZ
    CHEMBL2431802
    ZINC000039119560    		 2 C16 H9 N O2 InChI=1S/C16H9NO2/c17-10-
    11-5-7-12(8-6-11)16-9-14(
    18)13-3-1-2-4-15(13)19-16
    /h1-9H;
    VDQXIGZGRYCKAE-UHFFFAOYSA-N    		 N#Cc3ccc(C=2Oc1ccccc1C(=O)C=2)cc3; O=C1C
    =C(Oc2ccccc12)c3ccc(cc3)C#N; c1ccc2c(c1)
    C(=O)C=C(O2)c3ccc(cc3)C#N    		 4-(4-oxo-4H-chromen-2-yl)benzonitrile
    2231 1V0
    CHEMBL64780
    ZINC000000161027    		 2 C15 H9 N O4 InChI=1S/C15H9NO4/c17-13-
    9-15(20-14-4-2-1-3-12(13)
    14)10-5-7-11(8-6-10)16(18
    )19/h1-9H;
    CKSVYVHLZNMXLX-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O
    2; [O-][N+](=O)c3ccc(C=2Oc1ccccc1C(=O)C=
    2)cc3; c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)
    [N+](=O)[O-]    		 2-(4-nitrophenyl)-4H-chromen-4-one
    2232 1V1
    CHEMBL16783
    ZINC000000058091    		 2 C15 H9 Cl O2 InChI=1S/C15H9ClO2/c16-11
    -7-5-10(6-8-11)15-9-13(17
    )12-3-1-2-4-14(12)18-15/h
    1-9H;
    BUEVXCMRYKDSMY-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)Cl; Clc
    1ccc(cc1)C2=CC(=O)c3ccccc3O2; Clc3ccc(C=
    2Oc1ccccc1C(=O)C=2)cc3    		 2-(4-chlorophenyl)-4H-chromen-4-one
    2233 1V2
    CHEMBL2409865
    ZINC000095920759    		 3 C23 H25 Cl2 N3 O2 S InChI=1S/C23H25Cl2N3O2S/c
    24-20-6-3-16(11-21(20)25)
    22-14-31-23(27-22)26-17-4
    -1-15(2-5-17)7-9-28-10-8-
    19(30)12-18(28)13-29/h1-6
    ,11,14,18-19,29-30H,7-10,
    12-13H2,(H,26,27)/t18-,19
    +/m1/s1;
    SQJKFWCRPARYPY-MOPGFXCFSA-N    		 c1cc(ccc1CCN2CC[C@@H](C[C@@H]2CO)O)Nc3nc
    (cs3)c4ccc(c(c4)Cl)Cl; OC[C@H]1C[C@@H](O
    )CCN1CCc2ccc(Nc3scc(n3)c4ccc(Cl)c(Cl)c4)
    cc2; c1cc(ccc1CCN2CCC(CC2CO)O)Nc3nc(cs3)
    c4ccc(c(c4)Cl)Cl; OC[CH]1C[CH](O)CCN1CCc
    2ccc(Nc3scc(n3)c4ccc(Cl)c(Cl)c4)cc2; Clc
    4ccc(c1nc(sc1)Nc2ccc(cc2)CCN3C(CO)CC(O)C
    C3)cc4Cl    		 (2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol
    2234 1V3
    CHEMBL293478
    ZINC000000058093    		 1 C15 H9 Cl O2 InChI=1S/C15H9ClO2/c16-11
    -6-7-14-12(8-11)13(17)9-1
    5(18-14)10-4-2-1-3-5-10/h
    1-9H;
    IFNDLWHUYFSXBK-UHFFFAOYSA-N    		 Clc1ccc2OC(=CC(=O)c2c1)c3ccccc3; c1ccc(c
    c1)C2=CC(=O)c3cc(ccc3O2)Cl; Clc2ccc1OC(=
    CC(=O)c1c2)c3ccccc3    		 6-chloro-2-phenyl-4H-chromen-4-one
    2235 1V4
    CHEMBL61745
    ZINC000000135415    		 2 C15 H9 F O2 InChI=1S/C15H9FO2/c16-11-
    6-7-14-12(8-11)13(17)9-15
    (18-14)10-4-2-1-3-5-10/h1
    -9H;
    OUYOSBQKQPUNJK-UHFFFAOYSA-N    		 Fc2ccc1OC(=CC(=O)c1c2)c3ccccc3; c1ccc(cc
    1)C2=CC(=O)c3cc(ccc3O2)F; Fc1ccc2OC(=CC(
    =O)c2c1)c3ccccc3    		 6-fluoro-2-phenyl-4H-chromen-4-one
    2236 1V5
    CHEMBL2420555    		 1 C26 H26 F N5 O2 InChI=1S/C26H26FN5O2/c27-
    18-4-2-17(3-5-18)26(11-12
    -26)31-25(34)16-1-10-21-2
    2(15-16)32-14-13-28-24(32
    )23(30-21)29-19-6-8-20(33
    )9-7-19/h1-5,10,13-15,19-
    20,33H,6-9,11-12H2,(H,29,
    30)(H,31,34)/t19-,20-;
    MFJOWCFANZXQBU-MXVIHJGJSA-N    		 c1cc(ccc1C2(CC2)NC(=O)c3ccc4c(c3)n5ccnc5
    c(n4)NC6CCC(CC6)O)F; Fc1ccc(cc1)C6(NC(=O
    )c3ccc2nc(c4nccn4c2c3)NC5CCC(O)CC5)CC6;
    O[C@@H]1CC[C@H](CC1)Nc2nc3ccc(cc3n4ccnc2
    4)C(=O)NC5(CC5)c6ccc(F)cc6; O[CH]1CC[CH]
    (CC1)Nc2nc3ccc(cc3n4ccnc24)C(=O)NC5(CC5)
    c6ccc(F)cc6    		 N-[1-(4-fluorophenyl)cyclopropyl]-4-[(trans-4-hydroxycyclohexyl)amino]imidazo[1,2-a]quinoxaline-8-carboxamide
    2237 1V6
    CHEMBL3883608
    ZINC000003722646    		 2 C16 H14 N2 S InChI=1S/C16H14N2S/c17-16
    -18-15(11-19-16)14-8-6-13
    (7-9-14)10-12-4-2-1-3-5-1
    2/h1-9,11H,10H2,(H2,17,18
    );
    XYDVHKCVOMGRSY-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2ccc(cc2)c3csc(n3)N; n3c(c1c
    cc(cc1)Cc2ccccc2)csc3N; Nc1scc(n1)c2ccc(
    Cc3ccccc3)cc2    		 4-(4-benzylphenyl)-1,3-thiazol-2-amine
    2238 1V7 1 C37 H39 Br N4 O6 InChI=1S/C37H39BrN4O6/c1-
    37(2,3)25-9-7-8-10-31(25)
    48-21-34(44)40-20-29(22-1
    3-16-32(46-5)33(19-22)47-
    6)42-28-15-12-24(36(45)39
    -4)17-27(28)41-35(42)23-1
    1-14-26(38)30(43)18-23/h7
    -19,29,43H,20-21H2,1-6H3,
    (H,39,45)(H,40,44)/t29-/m
    0/s1;
    NVXVCMOQLYUYSD-LJAQVGFWSA-N    		 CC(C)(C)c1ccccc1OCC(=O)NCC(c2ccc(c(c2)OC
    )OC)n3c4ccc(cc4nc3c5ccc(c(c5)O)Br)C(=O)N
    C; CC(C)(C)c1ccccc1OCC(=O)NC[C@@H](c2ccc
    (c(c2)OC)OC)n3c4ccc(cc4nc3c5ccc(c(c5)O)B
    r)C(=O)NC; CNC(=O)c1ccc2n([CH](CNC(=O)CO
    c3ccccc3C(C)(C)C)c4ccc(OC)c(OC)c4)c(nc2c
    1)c5ccc(Br)c(O)c5; CNC(=O)c1ccc2n([C@@H]
    (CNC(=O)COc3ccccc3C(C)(C)C)c4ccc(OC)c(OC
    )c4)c(nc2c1)c5ccc(Br)c(O)c5    		 2-(4-bromanyl-3-oxidanyl-phenyl)-1-[(1R)-2-[2-(2-tert-butylphenoxy)ethanoylamino]-1-(3,4-dimethoxyphenyl)ethyl]-N-methyl-benzimidazole-5-carboxamide
    2239 1V8
    CHEMBL483633
    ZINC000000112019    		 2 C16 H10 O4 InChI=1S/C16H10O4/c17-12-
    8-15(20-13-4-2-1-3-11(12)
    13)10-5-6-14-16(7-10)19-9
    -18-14/h1-8H,9H2;
    XJKWXDPKDNEEKV-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)C=C(O2)c3ccc4c(c3)OCO4;
    O=C1c4c(OC(=C1)c3ccc2OCOc2c3)cccc4; O=C1
    C=C(Oc2ccccc12)c3ccc4OCOc4c3    		 2-(1,3-benzodioxol-5-yl)-4H-chromen-4-one
    2240 1V9
    CHEMBL3092544    		 1 C20 H21 N3 O2 InChI=1S/C20H21N3O2/c1-2-
    16(14-8-4-3-5-9-14)22-19(
    24)13-12-18-21-17-11-7-6-
    10-15(17)20(25)23-18/h3-1
    1,16H,2,12-13H2,1H3,(H,22
    ,24)(H,21,23,25)/t16-/m0/
    s1;
    YAXDRRKYLDEMKO-INIZCTEOSA-N    		 CCC(c1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
    ; CC[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3
    ccccc3; O=C(NC(c1ccccc1)CC)CCC3=Nc2c(ccc
    c2)C(=O)N3; CC[C@@H](c1ccccc1)NC(=O)CCC2
    =Nc3ccccc3C(=O)N2; CC[CH](NC(=O)CCC1=Nc2
    ccccc2C(=O)N1)c3ccccc3    		 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide
    2241 1VA
    CHEMBL3092553
    ZINC000098208034    		 1 C20 H21 N3 O3 InChI=1S/C20H21N3O3/c24-1
    3-15(12-14-6-2-1-3-7-14)2
    1-19(25)11-10-18-22-17-9-
    5-4-8-16(17)20(26)23-18/h
    1-9,15,24H,10-13H2,(H,21,
    25)(H,22,23,26)/t15-/m0/s
    1;
    PKPIHOLUWUTPLW-HNNXBMFYSA-N    		 c1ccc(cc1)C[C@@H](CO)NC(=O)CCC2=Nc3ccccc
    3C(=O)N2; c1ccc(cc1)CC(CO)NC(=O)CCC2=Nc3
    ccccc3C(=O)N2; OC[CH](Cc1ccccc1)NC(=O)CC
    C2=Nc3ccccc3C(=O)N2; O=C(NC(Cc1ccccc1)CO
    )CCC3=Nc2c(cccc2)C(=O)N3; OC[C@H](Cc1ccc
    cc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2    		 N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
    2242 1VB
    ZINC000012939371    		 1 C19 H20 N4 O4 S InChI=1S/C19H20N4O4S/c1-1
    2(13-6-8-14(9-7-13)28(20,
    26)27)21-18(24)11-10-17-2
    2-16-5-3-2-4-15(16)19(25)
    23-17/h2-9,12H,10-11H2,1H
    3,(H,21,24)(H2,20,26,27)(
    H,22,23,25)/t12-/m0/s1;
    HHRFLQNTWASYFZ-LBPRGKRZSA-N    		 CC(c1ccc(cc1)S(=O)(=O)N)NC(=O)CCC2=Nc3cc
    ccc3C(=O)N2; C[C@@H](c1ccc(cc1)S(=O)(=O)
    N)NC(=O)CCC2=Nc3ccccc3C(=O)N2; C[C@H](NC
    (=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)[S](
    N)(=O)=O; O=S(=O)(N)c1ccc(cc1)C(NC(=O)CC
    C3=Nc2c(cccc2)C(=O)N3)C; C[CH](NC(=O)CCC
    1=Nc2ccccc2C(=O)N1)c3ccc(cc3)[S](N)(=O)=
    O    		 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide
    2243 1VC
    CHEMBL3092523
    ZINC000008135174    		 1 C21 H21 N3 O4 InChI=1S/C21H21N3O4/c1-28
    -21(27)17(13-14-7-3-2-4-8
    -14)23-19(25)12-11-18-22-
    16-10-6-5-9-15(16)20(26)2
    4-18/h2-10,17H,11-13H2,1H
    3,(H,23,25)(H,22,24,26)/t
    17-/m0/s1;
    VBHDTUSGPSUCNL-KRWDZBQOSA-N    		 O=C(OC)C(NC(=O)CCC2=Nc1c(cccc1)C(=O)N2)C
    c3ccccc3; COC(=O)C(Cc1ccccc1)NC(=O)CCC2=
    Nc3ccccc3C(=O)N2; COC(=O)[CH](Cc1ccccc1)
    NC(=O)CCC2=Nc3ccccc3C(=O)N2; COC(=O)[C@H
    ](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2    		 methyl N-[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]-L-phenylalaninate
    2244 1VD
    ZINC000007986186    		 1 C22 H21 N5 O2 InChI=1S/C22H21N5O2/c1-15
    (16-6-8-17(9-7-16)27-13-1
    2-23-14-27)24-21(28)11-10
    -20-25-19-5-3-2-4-18(19)2
    2(29)26-20/h2-9,12-15H,10
    -11H2,1H3,(H,24,28)(H,25,
    26,29)/t15-/m0/s1;
    CXFUNVLSNZEBDZ-HNNXBMFYSA-N    		 C[C@@H](c1ccc(cc1)n2ccnc2)NC(=O)CCC3=Nc4
    ccccc4C(=O)N3; O=C1c4ccccc4N=C(N1)CCC(=O
    )NC(c2ccc(cc2)n3ccnc3)C; C[CH](NC(=O)CCC
    1=Nc2ccccc2C(=O)N1)c3ccc(cc3)n4ccnc4; C[
    C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(c
    c3)n4ccnc4; CC(c1ccc(cc1)n2ccnc2)NC(=O)C
    CC3=Nc4ccccc4C(=O)N3    		 N-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
    2245 1VE
    ZINC000098208035    		 1 C17 H13 N5 O3 InChI=1S/C17H13N5O3/c18-1
    7-15(21-25-22-17)16(23)10
    -4-3-5-11(8-10)24-9-14-19
    -12-6-1-2-7-13(12)20-14/h
    1-8H,9H2,(H2,18,22)(H,19,
    20);
    BVOFVPANMGREFZ-UHFFFAOYSA-N    		 Nc1nonc1C(=O)c2cccc(OCc3[nH]c4ccccc4n3)c
    2; O=C(c3cccc(OCc2nc1ccccc1n2)c3)c4nonc4
    N; c1ccc2c(c1)[nH]c(n2)COc3cccc(c3)C(=O)
    c4c(non4)N    		 (4-azanyl-1,2,5-oxadiazol-3-yl)-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]methanone
    2246 1VF
    CHEMBL2431801
    ZINC000044602350    		 2 C21 H20 N2 O3 InChI=1S/C21H20N2O3/c1-22
    -10-12-23(13-11-22)21(25)
    16-8-6-15(7-9-16)20-14-18
    (24)17-4-2-3-5-19(17)26-2
    0/h2-9,14H,10-13H2,1H3;
    GCCLEHACQGEQIL-UHFFFAOYSA-N    		 O=C(N1CCN(C)CC1)c4ccc(C=3Oc2ccccc2C(=O)C
    =3)cc4; CN1CCN(CC1)C(=O)c2ccc(cc2)C3=CC(
    =O)c4ccccc4O3    		 2-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-4H-chromen-4-one
    2247 1VG
    CHEMBL2431804
    ZINC000044602347    		 2 C16 H10 N4 O2 InChI=1S/C16H10N4O2/c21-1
    3-9-15(22-14-4-2-1-3-12(1
    3)14)10-5-7-11(8-6-10)16-
    17-19-20-18-16/h1-9H,(H,1
    7,18,19,20);
    CDSSKRNFCDQPBZ-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)c4[nH]n
    nn4; O=C1C=C(Oc2ccccc12)c3ccc(cc3)c4[nH]
    nnn4; O=C1c4c(OC(=C1)c3ccc(c2nnnn2)cc3)c
    ccc4    		 2-[4-(1H-tetrazol-5-yl)phenyl]-4H-chromen-4-one
    2248 1VI 1 C26 H25 F N4 O3 S InChI=1S/C26H25FN4O3S/c1-
    33-20-9-10-21(34-2)17(14-
    20)6-11-23(32)29-22-15-18
    (12-13-28-22)25-24(30-26(
    31-25)35-3)16-4-7-19(27)8
    -5-16/h4-5,7-10,12-15H,6,
    11H2,1-3H3,(H,30,31)(H,28
    ,29,32);
    DXYUGELYNOLVBZ-UHFFFAOYSA-N    		 COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3[nH]c(S
    C)nc3c4ccc(F)cc4)c1; COc1ccc(c(c1)CCC(=O
    )Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F)
    OC    		 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]propanamide
    2249 1VJ
    ZINC000098208036    		 1 C13 H13 N3 O5 InChI=1S/C13H13N3O5/c1-2-
    19-10(17)7-20-9-5-3-4-8(6
    -9)12(18)11-13(14)16-21-1
    5-11/h3-6H,2,7H2,1H3,(H2,
    14,16);
    NZZKZVXNXRENSN-UHFFFAOYSA-N    		 CCOC(=O)COc1cccc(c1)C(=O)c2nonc2N; O=C(c
    1cccc(OCC(=O)OCC)c1)c2nonc2N; CCOC(=O)CO
    c1cccc(c1)C(=O)c2c(non2)N    		 ethyl 2-[3-[(4-azanyl-1,2,5-oxadiazol-3-yl)carbonyl]phenoxy]ethanoate
    2250 1VK
    ZINC000001304678    		 1 C9 H7 N3 O2 InChI=1S/C9H7N3O2/c10-9-7
    (11-14-12-9)8(13)6-4-2-1-
    3-5-6/h1-5H,(H2,10,12);
    FSUWRFXTSWSYPV-UHFFFAOYSA-N    		 O=C(c1ccccc1)c2nonc2N; Nc1nonc1C(=O)c2cc
    ccc2; c1ccc(cc1)C(=O)c2c(non2)N    		 (4-azanyl-1,2,5-oxadiazol-3-yl)-phenyl-methanone
    2251 1VL
    ZINC000098208037    		 2 C21 H23 N3 O4 InChI=1S/C21H23N3O4/c25-2
    0-16-3-1-2-4-17(16)24(21(
    20)26)13-23-9-7-22(8-10-2
    3)12-15-5-6-18-19(11-15)2
    8-14-27-18/h1-6,11,20,25H
    ,7-10,12-14H2/t20-/m0/s1;
    DHRNQNFHGGYALM-FQEVSTJZSA-N    		 c1ccc2c(c1)C(C(=O)N2CN3CCN(CC3)Cc4ccc5c(
    c4)OCO5)O; O[C@@H]1C(=O)N(CN2CCN(CC2)Cc3
    ccc4OCOc4c3)c5ccccc15; c1ccc2c(c1)[C@@H]
    (C(=O)N2CN3CCN(CC3)Cc4ccc5c(c4)OCO5)O; O
    =C2N(c1ccccc1C2O)CN3CCN(CC3)Cc4ccc5OCOc5
    c4; O[CH]1C(=O)N(CN2CCN(CC2)Cc3ccc4OCOc4
    c3)c5ccccc15    		 (3S)-1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-3-hydroxy-1,3-dihydro-2H-indol-2-one
    2252 1VM
    CHEMBL3128021
    ZINC000068246437    		 1 C20 H17 N7 S InChI=1S/C20H17N7S/c1-10-
    7-15-16(8-11(10)2)27(18(2
    4-15)19-23-5-6-28-19)12-3
    -4-13-14(9-12)25-20(22)26
    -17(13)21/h3-9H,1-2H3,(H4
    ,21,22,25,26);
    RLRIWYVVMLSWOC-UHFFFAOYSA-N    		 Cc1cc2c(cc1C)n(c(n2)c3nccs3)c4ccc5c(c4)n
    c(nc5N)N; Cc1cc2nc(n(c3ccc4c(N)nc(N)nc4c
    3)c2cc1C)c5sccn5; n1ccsc1c2nc5c(n2c4cc3n
    c(nc(N)c3cc4)N)cc(c(c5)C)C    		 7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine
    2253 1VN
    CHEMBL3128014
    ZINC000068246438    		 1 C20 H16 Cl N7 S InChI=1S/C20H16ClN7S/c1-9
    -5-14-16(6-10(9)2)28(18(2
    5-14)19-24-3-4-29-19)15-8
    -13-11(7-12(15)21)17(22)2
    7-20(23)26-13/h3-8H,1-2H3
    ,(H4,22,23,26,27);
    WSVACSSBUCFLCD-UHFFFAOYSA-N    		 Cc1cc2nc(n(c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C
    )c5sccn5; Cc1cc2c(cc1C)n(c(n2)c3nccs3)c4
    cc5c(cc4Cl)c(nc(n5)N)N; Clc5cc1c(nc(nc1N
    )N)cc5n2c4c(nc2c3nccs3)cc(c(c4)C)C    		 6-chloro-7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine
    2254 1VO
    CHEMBL3128022
    ZINC000098208038    		 1 C20 H17 N7 S InChI=1S/C20H17N7S/c1-10-
    5-15-17(6-11(10)2)27(19(2
    4-15)16-8-28-9-23-16)12-3
    -4-13-14(7-12)25-20(22)26
    -18(13)21/h3-9H,1-2H3,(H4
    ,21,22,25,26);
    LTVJIDPPWFXVJV-UHFFFAOYSA-N    		 Cc1cc2c(cc1C)n(c(n2)c3cscn3)c4ccc5c(c4)n
    c(nc5N)N; Cc1cc2nc(n(c3ccc4c(N)nc(N)nc4c
    3)c2cc1C)c5cscn5; n5c(c1nc4c(n1c3cc2nc(n
    c(N)c2cc3)N)cc(c(c4)C)C)csc5    		 7-[5,6-dimethyl-2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine
    2255 1VP
    ZINC000095920959    		 1 C18 H25 N3 O5 InChI=1S/C18H25N3O5/c1-13
    (22)19-10-6-5-9-15(18(25)
    26)21-17(24)12-20-16(23)1
    1-14-7-3-2-4-8-14/h2-4,7-
    8,15H,5-6,9-12H2,1H3,(H,1
    9,22)(H,20,23)(H,21,24)(H
    ,25,26)/t15-/m0/s1;
    VCECDMBCQWWZKG-HNNXBMFYSA-N    		 CC(=O)NCCCC[C@H](NC(=O)CNC(=O)Cc1ccccc1)
    C(O)=O; CC(=O)NCCCCC(C(=O)O)NC(=O)CNC(=O
    )Cc1ccccc1; CC(=O)NCCCC[C@@H](C(=O)O)NC(
    =O)CNC(=O)Cc1ccccc1; O=C(NCC(=O)NC(C(=O)
    O)CCCCNC(=O)C)Cc1ccccc1; CC(=O)NCCCC[CH]
    (NC(=O)CNC(=O)Cc1ccccc1)C(O)=O    		 N-(phenylacetyl)glycyl-N~6~-acetyl-L-lysine
    2256 1VQ
    CHEMBL3085793
    ZINC000098067416    		 1 C6 H10 N4 O5 S InChI=1S/C6H10N4O5S/c1-5-
    8-4-6(10(11)12)9(5)2-3-15
    -16(7,13)14/h4H,2-3H2,1H3
    ,(H2,7,13,14);
    PBAHHCUVLKOILA-UHFFFAOYSA-N    		 Cc1ncc(n1CCOS(=O)(=O)N)[N+](=O)[O-]; Cc1
    ncc(n1CCO[S](N)(=O)=O)[N+]([O-])=O; [O-]
    [N+](=O)c1cnc(n1CCOS(=O)(=O)N)C    		 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl sulfamate
    2257 1VR
    ZINC000000170089    		 0 C6 H13 N O2 InChI=1S/C6H13NO2/c1-4(2)
    5(7)3-6(8)9/h4-5H,3,7H2,1
    -2H3,(H,8,9)/t5-/m1/s1;
    GLUJNGJDHCTUJY-RXMQYKEDSA-N    		 CC(C)[CH](N)CC(O)=O; CC(C)[C@H](N)CC(O)=
    O; CC(C)C(CC(=O)O)N; CC(C)[C@@H](CC(=O)O
    )N; O=C(O)CC(N)C(C)C    		 (3R)-3-amino-4-methylpentanoic acid;
    beta-3-homovaline
    2258 1VS
    ZINC000098208039    		 1 C25 H26 N4 O2 S InChI=1S/C25H26N4O2S/c1-2
    -27-24(31)23-20(17-8-4-3-
    5-9-17)16-32-25(23)29-22(
    30)15-26-13-12-18-14-28-2
    1-11-7-6-10-19(18)21/h3-1
    1,14,16,26,28H,2,12-13,15
    H2,1H3,(H,27,31)(H,29,30);
    HRASOFWPPHBISO-UHFFFAOYSA-N    		 O=C(Nc2scc(c1ccccc1)c2C(=O)NCC)CNCCc4c3c
    cccc3nc4; CCNC(=O)c1c(csc1NC(=O)CNCCc2c[
    nH]c3c2cccc3)c4ccccc4; CCNC(=O)c1c(NC(=O
    )CNCCc2c[nH]c3ccccc23)scc1c4ccccc4    		 N-ethyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide
    2259 1VT
    ZINC000263621206    		 1 C28 H27 N3 O2 S InChI=1S/C28H27N3O2S/c32-
    25(16-17-29-18-21-10-4-1-
    5-11-21)31-28-26(24(20-34
    -28)23-14-8-3-9-15-23)27(
    33)30-19-22-12-6-2-7-13-2
    2/h1-15,20,29H,16-19H2,(H
    ,30,33)(H,31,32);
    WYXRECOQBJBCCU-UHFFFAOYSA-N    		 O=C(CCNCc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)
    NCc4ccccc4; c1ccc(cc1)CNCCC(=O)Nc2c(c(cs
    2)c3ccccc3)C(=O)NCc4ccccc4; O=C(Nc2scc(c
    1ccccc1)c2C(=O)NCc3ccccc3)CCNCc4ccccc4    		 N-benzyl-2-[(N-benzyl-beta-alanyl)amino]-4-phenylthiophene-3-carboxamide
    2260 1VU
    DB02912
    ZINC000008551120    		 69 C24 H40 N7 O17 P3 S InChI=1S/C24H40N7O17P3S/c
    1-4-15(33)52-8-7-26-14(32
    )5-6-27-22(36)19(35)24(2,
    3)10-45-51(42,43)48-50(40
    ,41)44-9-13-18(47-49(37,3
    8)39)17(34)23(46-13)31-12
    -30-16-20(25)28-11-29-21(
    16)31/h11-13,17-19,23,34-
    35H,4-10H2,1-3H3,(H,26,32
    )(H,27,36)(H,40,41)(H,42,
    43)(H2,25,28,29)(H2,37,38
    ,39)/t13-,17-,18-,19+,23-
    /m1/s1;
    QAQREVBBADEHPA-IEXPHMLFSA-N    		 CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)
    (O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)
    O)OP(=O)(O)O)O; CCC(=O)SCCNC(=O)CCNC(=O)
    [C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC
    [C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O
    )n2cnc3c(N)ncnc23; O=C(SCCNC(=O)CCNC(=O)
    C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2c
    nc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CC; CCC(=
    O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O
    )(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]
    1O[P](O)(O)=O)n2cnc3c(N)ncnc23; CCC(=O)S
    CCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)
    OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)
    n2cnc3c2ncnc3N)O)OP(=O)(O)O)O    		 propionyl Coenzyme A
    2261 1VV
    CHEMBL2381968
    ZINC000035851479    		 1 C26 H26 N2 O5 InChI=1S/C26H26N2O5/c29-2
    3(20-11-5-6-12-21(20)26(3
    2)33)27-14-13-16-7-1-2-8-
    17(16)22(27)15-28-24(30)1
    8-9-3-4-10-19(18)25(28)31
    /h1-4,7-10,20-22H,5-6,11-
    15H2,(H,32,33)/t20-,21+,2
    2-/m1/s1;
    LNENLABLFGGAFF-BHIFYINESA-N    		 OC(=O)[C@H]1CCCC[C@H]1C(=O)N2CCc3ccccc3[
    C@H]2CN4C(=O)c5ccccc5C4=O; c1ccc2c(c1)CC
    N(C2CN3C(=O)c4ccccc4C3=O)C(=O)C5CCCCC5C(
    =O)O; c1ccc2c(c1)CCN([C@@H]2CN3C(=O)c4cc
    ccc4C3=O)C(=O)[C@@H]5CCCC[C@@H]5C(=O)O;
    OC(=O)[CH]1CCCC[CH]1C(=O)N2CCc3ccccc3[CH
    ]2CN4C(=O)c5ccccc5C4=O; O=C(O)C5CCCCC5C(
    =O)N2C(c1c(cccc1)CC2)CN4C(=O)c3ccccc3C4=
    O    		 (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid
    2262 1VW
    CHEMBL4167472
    ZINC000098208040    		 3 C26 H26 N6 O3 InChI=1S/C26H26N6O3/c33-2
    4(19-10-4-3-9-18(19)23-27
    -29-30-28-23)31-14-13-16-
    7-1-2-8-17(16)22(31)15-32
    -25(34)20-11-5-6-12-21(20
    )26(32)35/h1-2,5-8,11-12,
    18-19,22H,3-4,9-10,13-15H
    2,(H,27,28,29,30)/t18-,19
    +,22+/m0/s1;
    ADUCXORFAZLUAN-NNMXDRDESA-N    		 O=C2c1ccccc1C(=O)N2CC6c3ccccc3CCN6C(=O)C
    5CCCCC5c4nnnn4; O=C([CH]1CCCC[CH]1c2[nH]
    nnn2)N3CCc4ccccc4[CH]3CN5C(=O)c6ccccc6C5
    =O; c1ccc2c(c1)CCN(C2CN3C(=O)c4ccccc4C3=
    O)C(=O)C5CCCCC5c6[nH]nnn6; c1ccc2c(c1)CC
    N([C@@H]2CN3C(=O)c4ccccc4C3=O)C(=O)[C@@H
    ]5CCCC[C@@H]5c6[nH]nnn6; O=C([C@@H]1CCCC
    [C@@H]1c2[nH]nnn2)N3CCc4ccccc4[C@H]3CN5C
    (=O)c6ccccc6C5=O    		 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione
    2263 1VX
    CHEMBL3890847
    ZINC000098208041    		 3 C27 H30 N2 O4 InChI=1S/C27H30N2O4/c1-17
    -7-6-12-21-19(17)13-14-29
    (26(31)22-10-4-5-11-23(22
    )27(32)33)24(21)16-28-15-
    18-8-2-3-9-20(18)25(28)30
    /h2-3,6-9,12,22-24H,4-5,1
    0-11,13-16H2,1H3,(H,32,33
    )/t22-,23+,24-/m1/s1;
    YTUXAQFRBNUADX-TZRRMPRUSA-N    		 Cc1cccc2[C@@H](CN3Cc4ccccc4C3=O)N(CCc12)
    C(=O)[C@@H]5CCCC[C@@H]5C(O)=O; Cc1cccc2c
    1CCN(C2CN3Cc4ccccc4C3=O)C(=O)C5CCCCC5C(=
    O)O; Cc1cccc2c1CCN([C@@H]2CN3Cc4ccccc4C3
    =O)C(=O)[C@@H]5CCCC[C@@H]5C(=O)O; O=C(O)
    C5CCCCC5C(=O)N2C(c1c(c(ccc1)C)CC2)CN4C(=
    O)c3ccccc3C4; Cc1cccc2[CH](CN3Cc4ccccc4C
    3=O)N(CCc12)C(=O)[CH]5CCCC[CH]5C(O)=O    		 (1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid
    2264 1VY 4 C12 H16 N4 O7 InChI=1S/C12H16N4O7/c1-4-
    11(22)16(2-5(18)8(20)6(19
    )3-17)9-7(13-4)10(21)15-1
    2(23)14-9/h5-6,8,17-20,22
    H,2-3H2,1H3,(H,15,21,23)/
    t5-,6+,8-/m0/s1;
    COXMGTTXHPRZBO-BBVRLYRLSA-N    		 CC1=C(N(C2=NC(=O)NC(=O)C2=N1)CC(C(C(CO)O
    )O)O)O; CC1=C(O)N(C[C@H](O)[C@H](O)[C@H]
    (O)CO)C2=NC(=O)NC(=O)C2=N1; CC1=C(N(C2=N
    C(=O)NC(=O)C2=N1)C[C@@H]([C@@H]([C@@H](C
    O)O)O)O)O; O=C1C2=NC(=C(O)N(C2=NC(=O)N1)
    CC(O)C(O)C(O)CO)C; CC1=C(O)N(C[CH](O)[CH
    ](O)[CH](O)CO)C2=NC(=O)NC(=O)C2=N1    		 1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol
    2265 1VZ
    CHEMBL3134131
    ZINC000095920760    		 1 C21 H33 N3 InChI=1S/C21H33N3/c1-2-13
    -22(12-1)16-9-19-5-7-20(8
    -6-19)24-17-10-21(11-18-2
    4)23-14-3-4-15-23/h5-8,21
    H,1-4,9-18H2;
    JPTZZWFKOIEDMU-UHFFFAOYSA-N    		 c1cc(ccc1CCN2CCCC2)N3CCC(CC3)N4CCCC4; C1
    CCN(C1)CCc2ccc(cc2)N3CCC(CC3)N4CCCC4; N4
    (c1ccc(cc1)CCN2CCCC2)CCC(N3CCCC3)CC4    		 4-(pyrrolidin-1-yl)-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}piperidine
    2266 1W0
    ZINC000095920695    		 1 C16 H16 N4 O2 InChI=1S/C16H16N4O2/c17-1
    5-20-16(4-5-21-9-14(16)22
    -15)13-3-1-2-11(6-13)12-7
    -18-10-19-8-12/h1-3,6-8,1
    0,14H,4-5,9H2,(H2,17,20)/
    t14-,16-/m1/s1;
    QBOAOWFKBWILHE-GDBMZVCRSA-N    		 c1cc(cc(c1)C23CCOCC2OC(=N3)N)c4cncnc4; N
    1=C(OC4C1(c3cccc(c2cncnc2)c3)CCOC4)N; NC
    1=N[C@]2(CCOC[C@H]2O1)c3cccc(c3)c4cncnc4
    ; c1cc(cc(c1)[C@]23CCOC[C@H]2OC(=N3)N)c4
    cncnc4; NC1=N[C]2(CCOC[CH]2O1)c3cccc(c3)
    c4cncnc4    		 (3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetrahydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine
    2267 1W1
    ZINC000095920686    		 1 C18 H15 F2 N5 O InChI=1S/C18H15F2N5O/c19-
    12-3-4-13(14(20)8-12)18-5
    -7-25(10-15(18)26-17(22)2
    4-18)16-11(9-21)2-1-6-23-
    16/h1-4,6,8,15H,5,7,10H2,
    (H2,22,24)/t15-,18-/m1/s1;
    RDCJBIHDYIOWEV-CRAIPNDOSA-N    		 NC1=N[C@]2(CCN(C[C@H]2O1)c3ncccc3C#N)c4c
    cc(F)cc4F; c1cc(c(nc1)N2CCC3(C(C2)OC(=N3
    )N)c4ccc(cc4F)F)C#N; c1cc(c(nc1)N2CC[C@]
    3([C@@H](C2)OC(=N3)N)c4ccc(cc4F)F)C#N; N
    C1=N[C]2(CCN(C[CH]2O1)c3ncccc3C#N)c4ccc(
    F)cc4F; Fc1ccc(c(F)c1)C42N=C(OC2CN(c3ncc
    cc3C#N)CC4)N    		 2-[(3aR,7aR)-2-amino-7a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile
    2268 1W2
    ZINC000095920685    		 1 C18 H15 F2 N5 O InChI=1S/C18H15F2N5O/c19-
    12-3-4-13(14(20)8-12)18-1
    0-25(7-5-15(18)26-17(22)2
    4-18)16-11(9-21)2-1-6-23-
    16/h1-4,6,8,15H,5,7,10H2,
    (H2,22,24)/t15-,18-/m1/s1;
    UKQSZNNDBLMQNX-CRAIPNDOSA-N    		 N#Cc4cccnc4N1CC2(N=C(OC2CC1)N)c3ccc(F)cc
    3F; NC1=N[C]2(CN(CC[CH]2O1)c3ncccc3C#N)c
    4ccc(F)cc4F; c1cc(c(nc1)N2CC[C@@H]3[C@](
    C2)(N=C(O3)N)c4ccc(cc4F)F)C#N; c1cc(c(nc
    1)N2CCC3C(C2)(N=C(O3)N)c4ccc(cc4F)F)C#N;
    NC1=N[C@]2(CN(CC[C@H]2O1)c3ncccc3C#N)c4
    ccc(F)cc4F    		 2-[(3aS,7aR)-2-amino-3a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile
    2269 1W3
    ZINC000095921080    		 2 C20 H18 O4 InChI=1S/C20H18O4/c1-11-8
    -14(9-12(2)19(11)22)4-6-1
    7-13(3)16-7-5-15(21)10-18
    (16)24-20(17)23/h4-10,21-
    22H,1-3H3/b6-4+;
    YBZSRAYJXVITOB-GQCTYLIASA-N    		 Cc1cc(cc(c1O)C)/C=C/C2=C(c3ccc(cc3OC2=O)
    O)C; O=C2Oc1cc(O)ccc1C(=C2\C=C\c3cc(c(O)
    c(c3)C)C)C; Cc1cc(C=CC2=C(C)c3ccc(O)cc3O
    C2=O)cc(C)c1O; Cc1cc(cc(c1O)C)C=CC2=C(c3
    ccc(cc3OC2=O)O)C; Cc1cc(\C=C\C2=C(C)c3cc
    c(O)cc3OC2=O)cc(C)c1O    		 7-hydroxy-3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-4-methyl-2H-chromen-2-one;
    (E)-7-hydroxy-3-(4-hydroxy-3,5-dimethylstyryl)-4-methyl-2H-chromen-2-one
    2270 1W4
    ZINC000098208042    		 2 C25 H24 F N O2 S InChI=1S/C25H24FNO2S/c1-1
    6-11-18(12-17(2)24(16)28)
    5-6-19-13-20(15-22(14-19)
    27(3)4)25(29)30-23-9-7-21
    (26)8-10-23/h5-15,28H,1-4
    H3/b6-5+;
    HDIQCNNYMZBHKA-AATRIKPKSA-N    		 Cc1cc(cc(c1O)C)C=Cc2cc(cc(c2)N(C)C)C(=O)
    Sc3ccc(cc3)F; CN(C)c1cc(/C=C/c2cc(C)c(O)
    c(C)c2)cc(c1)C(=O)Sc3ccc(F)cc3; Cc1cc(cc
    (c1O)C)/C=C/c2cc(cc(c2)N(C)C)C(=O)Sc3ccc
    (cc3)F; CN(C)c1cc(C=Cc2cc(C)c(O)c(C)c2)c
    c(c1)C(=O)Sc3ccc(F)cc3; O=C(Sc1ccc(F)cc1
    )c3cc(\C=C\c2cc(c(O)c(c2)C)C)cc(N(C)C)c3    		 S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzenecarbothioate
    2271 1W5
    ZINC000263620573    		 0 C10 H14 N3 O9 P InChI=1S/C10H14N3O9P/c11-
    9-5(13(16)17)1-4(10(15)12
    -9)7-2-6(14)8(22-7)3-21-2
    3(18,19)20/h1,6-8,14H,2-3
    H2,(H3,11,12,15)(H2,18,19
    ,20)/t6-,7+,8+/m0/s1;
    IUUXEDXPTYNSEU-XLPZGREQSA-N    		 c1c(c(nc(c1[N+](=O)[O-])N)O)C2CC(C(O2)CO
    P(=O)(O)O)O; Nc1nc(O)c(cc1[N+]([O-])=O)[
    CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2; [N+](
    [O-])(c1c(nc(c(c1)C2OC(C(C2)O)COP(O)(O)=
    O)O)N)=O; c1c(c(nc(c1[N+](=O)[O-])N)O)[C
    @H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O; Nc1n
    c(O)c(cc1[N+]([O-])=O)[C@H]2C[C@H](O)[C@
    @H](CO[P](O)(O)=O)O2    		 (1R)-1-(6-amino-2-hydroxy-5-nitropyridin-3-yl)-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol
    2272 1W6
    CHEMBL3262462
    ZINC000004275787    		 4 C16 H13 N3 O4 S2 InChI=1S/C16H13N3O4S2/c1-
    2-23-16(22)19-12(20)9-7-8
    -24-14(9)18-13(21)15-17-1
    0-5-3-4-6-11(10)25-15/h3-
    8H,2H2,1H3,(H,18,21)(H,19
    ,20,22);
    ISNBJLXHBBZKSL-UHFFFAOYSA-N    		 CCOC(=O)NC(=O)c1ccsc1NC(=O)c2nc3ccccc3s2
    ; O=C(OCC)NC(=O)c1ccsc1NC(=O)c2nc3ccccc3
    s2; CCOC(=O)NC(=O)c1ccsc1NC(=O)c2sc3cccc
    c3n2    		 ethyl ({2-[(1,3-benzothiazol-2-ylcarbonyl)amino]thiophen-3-yl}carbonyl)carbamate
    2273 1W7
    ZINC000008962455    		 1 C18 H20 N2 O3 S InChI=1S/C18H20N2O3S/c1-1
    3-3-5-14(6-4-13)12-24(22,
    23)19-16-8-9-17-15(11-16)
    7-10-18(21)20(17)2/h3-6,8
    -9,11,19H,7,10,12H2,1-2H3;
    JKRLUDGFPXLBQG-UHFFFAOYSA-N    		 Cc1ccc(cc1)CS(=O)(=O)Nc2ccc3c(c2)CCC(=O)
    N3C; CN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C
    )cc3)ccc12; O=S(=O)(Nc1ccc2c(c1)CCC(=O)N
    2C)Cc3ccc(cc3)C    		 N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide
    2274 1W8
    ZINC000003989269    		 6 C22 H21 N8 O5 S4 InChI=1S/C22H20N8O5S4/c1-
    3-35-27-13(16-26-21(23)39
    -28-16)17(31)25-14-18(32)
    30-15(20(33)34)12(9-36-19
    (14)30)38-22-24-11(8-37-2
    2)10-4-6-29(2)7-5-10/h4-8
    ,14,19H,3,9H2,1-2H3,(H3-,
    23,25,26,28,31,33,34)/p+1
    /b27-13-/t14-,19-/m1/s1;
    RGFBRLNVZCCMSV-BIRGHMBHSA-O    		 CCO\N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)
    C(O)=O)Sc3scc(n3)c4cc[n+](C)cc4)\c5nsc(N
    )n5; CCON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=
    O)C(O)=O)Sc3scc(n3)c4cc[n+](C)cc4)c5nsc(
    N)n5; O=C(O)C=4N5C(=O)C(NC(=O)C(=N\OCC)/
    c1nc(sn1)N)C5SCC=4Sc3nc(c2cc[n+](cc2)C)c
    s3; CCON=C(c1nc(sn1)N)C(=O)NC2C3N(C2=O)C
    (=C(CS3)Sc4nc(cs4)c5cc[n+](cc5)C)C(=O)O;
    CCO/N=C(/c1nc(sn1)N)\C(=O)N[C@H]2[C@@H]
    3N(C2=O)C(=C(CS3)Sc4nc(cs4)c5cc[n+](cc5)
    C)C(=O)O    		 Ceftaroline
    2275 1W9
    ZINC000098209083    		 5 C11 H15 N2 O8 P InChI=1S/C11H15N2O8P/c1-6
    -10(15)8(3-13-9(4-14)11(1
    6)17)7(2-12-6)5-21-22(18,
    19)20/h2-3,9,14-15H,4-5H2
    ,1H3,(H,16,17)(H2,18,19,2
    0)/b13-3+/t9-/m1/s1;
    ZTQZHYMXYBDMIL-RZTFRGLUSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C=N[C@H](CO)C(O)=
    O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CO)
    C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(C=N[CH]
    (CO)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O
    )/C=N/[C@H](CO)C(=O)O)O; O=C(O)C(/N=C/c1
    c(cnc(c1O)C)COP(=O)(O)O)CO    		 (2R)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-oxidanyl-propanoic acid
    2276 1WA
    ZINC000263621352    		 0 C10 H16 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    8-12-9-14(1-2-15(9)10(17)
    13-8)7-3-5(16)6(22-7)4-21
    -23(18,19)20/h1-2,5-7,16H
    ,3-4H2,(H4,11,13,17,18,19
    ,20)/p+2/t5-,6+,7+/m0/s1;
    ZQGLFPASUDBGAQ-RRKCRQDMSA-P    		 c1c[n+]-2c(nc([nH]c2[n+]1[C@H]3C[C@@H]([
    C@H](O3)COP(=O)(O)O)O)N)O; Nc1[nH]c2[n+]
    (cc[n+]2c(O)n1)[C@H]3C[C@H](O)[C@@H](CO[
    P](O)(O)=O)O3; O=P(O)(O)OCC3OC([n+]2c1NC
    (=NC(O)=[n+]1cc2)N)CC3O; c1c[n+]-2c(nc([
    nH]c2[n+]1C3CC(C(O3)COP(=O)(O)O)O)N)O; N
    c1[nH]c2[n+](cc[n+]2c(O)n1)[CH]3C[CH](O)
    [CH](CO[P](O)(O)=O)O3    		 2-amino-8-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-hydroxy-1H-imidazo[1,2-a][1,3,5]triazine-5,8-diium
    2277 1WB
    ZINC000005018347    		 8 C9 H8 O5 InChI=1S/C9H8O5/c1-14-7-3
    -5(8(10)11)2-6(4-7)9(12)1
    3/h2-4H,1H3,(H,10,11)(H,1
    2,13);
    POSMIIJADZKUPL-UHFFFAOYSA-N    		 COc1cc(cc(c1)C(=O)O)C(=O)O; COc1cc(cc(c1
    )C(O)=O)C(O)=O; O=C(O)c1cc(OC)cc(C(=O)O)
    c1    		 5-methoxybenzene-1,3-dicarboxylic acid
    2278 1WC
    CHEMBL1400949
    ZINC000015923412    		 3 C10 H9 Cl N2 InChI=1S/C10H9ClN2/c1-7-9
    (6-12-13-7)8-4-2-3-5-10(8
    )11/h2-6H,1H3,(H,12,13);
    COMPGPWYKZNXNH-UHFFFAOYSA-N    		 Cc1[nH]ncc1c2ccccc2Cl; Cc1c(cn[nH]1)c2cc
    ccc2Cl; Clc1ccccc1c2c(nnc2)C    		 4-(2-chlorophenyl)-5-methyl-1H-pyrazole
    2279 1WD
    CHEMBL3247165
    ZINC000002379148    		 5 C6 H5 N O2 S InChI=1S/C6H5NO2S/c8-6(9)
    5-4(10)2-1-3-7-5/h1-3,10H
    ,(H,8,9);
    ZYFDNIOIEFZULT-UHFFFAOYSA-N    		 c1cc(c(nc1)C(=O)O)S; OC(=O)c1ncccc1S; O=
    C(O)c1ncccc1S    		 3-sulfanylpyridine-2-carboxylic acid
    2280 1WE
    CHEMBL612
    DB01576
    ZINC000006021033    		 4 C9 H13 N InChI=1S/C9H13N/c1-8(10)7
    -9-5-3-2-4-6-9/h2-6,8H,7,
    10H2,1H3/t8-/m0/s1;
    KWTSXDURSIMDCE-QMMMGPOBSA-N    		 CC(Cc1ccccc1)N; C[C@H](N)Cc1ccccc1; NC(C
    c1ccccc1)C; C[C@@H](Cc1ccccc1)N; C[CH](N
    )Cc1ccccc1    		 (2S)-1-phenylpropan-2-amine;
    Dextroamphetamine;
    D-amphetamine;
    Dexamphetamine;
    Dexedrine;
    Dextrostat
    2281 1WF
    CHEMBL2448863
    ZINC000000000615    		 1 C10 H15 N O InChI=1S/C10H15NO/c1-8(11
    -2)7-9-3-5-10(12)6-4-9/h3
    -6,8,11-12H,7H2,1-2H3/t8-
    /m0/s1;
    SBUQZKJEOOQSBV-QMMMGPOBSA-N    		 CC(Cc1ccc(cc1)O)NC; C[C@@H](Cc1ccc(cc1)O
    )NC; Oc1ccc(cc1)CC(NC)C; CN[C@@H](C)Cc1c
    cc(O)cc1; CN[CH](C)Cc1ccc(O)cc1    		 4-[(2S)-2-(methylamino)propyl]phenol;
    4-Hydroxymethamphetamine
    2282 1WG
    ZINC000001727813    		 1 C6 H4 O4 InChI=1S/C6H4O4/c7-3-1-4(
    8)6(10)2-5(3)9/h1-2,7,10H;
    QFSYADJLNBHAKO-UHFFFAOYSA-N    		 O=C1C(O)=CC(=O)C(O)=C1; C1=C(C(=O)C=C(C1
    =O)O)O; OC1=CC(=O)C(=CC1=O)O    		 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;
    2,5-dihydroxybenzoquinone
    2283 1WH
    CHEMBL2441836
    ZINC000034804421    		 2 C18 H19 Cl2 N3 O2 InChI=1S/C18H19Cl2N3O2/c1
    -10-13(8-21)16(12-4-3-11(
    19)7-14(12)20)17-15(22-10
    )9-23(18(17)24)5-6-25-2/h
    3-4,7H,5-6,8-9,21H2,1-2H3;
    LKKWOSVPEMTNNP-UHFFFAOYSA-N    		 Cc1c(c(c2c(n1)CN(C2=O)CCOC)c3ccc(cc3Cl)C
    l)CN; Clc3ccc(c1c2C(=O)N(Cc2nc(c1CN)C)CC
    OC)c(Cl)c3; COCCN1Cc2nc(C)c(CN)c(c3ccc(C
    l)cc3Cl)c2C1=O    		 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
    2284 1WI 5 C25 H27 F N4 O4 InChI=1S/C25H27FN4O4/c1-3
    -17(4-2)29-12-11-28(15-22
    (29)31)24(33)19-13-16(9-1
    0-20(19)26)14-30-21-8-6-5
    -7-18(21)23(32)27-25(30)3
    4/h5-10,13,17H,3-4,11-12,
    14-15H2,1-2H3,(H,27,32,34
    );
    WKXCQZQWHUTWSY-UHFFFAOYSA-N    		 CCC(CC)N1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(
    =O)c4ccccc34)ccc2F; CCC(CC)N1CCN(CC1=O)C
    (=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O    		 1-[[4-fluoranyl-3-(3-oxidanylidene-4-pentan-3-yl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione
    2285 1WJ
    ZINC000263621236    		 1 C18 H24 N6 O5 InChI=1S/C18H24N6O5/c1-20
    -18-21-9-6-8-11(22-17(19)
    24-15(8)26)7(12(9)23-18)4
    -5-10-13(25)14(27-2)16(28
    -3)29-10/h6,10,13-14,16,2
    5H,4-5H2,1-3H3,(H2,20,21,
    23)(H3,19,22,24,26)/t10-,
    13-,14-,16-/m1/s1;
    XTZFREKGNSFRGQ-DSPGLSBSSA-N    		 CNc1[nH]c2cc3c(c(c2n1)CCC4C(C(C(O4)OC)OC
    )O)N=C(NC3=O)N; CNc1[nH]c2cc3C(=O)NC(=Nc
    3c(CC[C@H]4O[C@@H](OC)[C@H](OC)[C@@H]4O)
    c2n1)N; O=C1NC(=Nc3c1cc2nc(nc2c3CCC4OC(O
    C)C(OC)C4O)NC)N; CNc1[nH]c2cc3C(=O)NC(=N
    c3c(CC[CH]4O[CH](OC)[CH](OC)[CH]4O)c2n1)
    N; CNc1[nH]c2cc3c(c(c2n1)CC[C@@H]4[C@H](
    [C@H]([C@@H](O4)OC)OC)O)N=C(NC3=O)N    		 methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-2-O-methyl-beta-D-ribo-hexofuranoside
    2286 1WK
    ZINC000263621127    		 2 C17 H22 N6 O5 InChI=1S/C17H22N6O5/c1-19
    -17-20-8-5-7-10(21-16(18)
    23-14(7)26)6(11(8)22-17)3
    -4-9-12(24)13(25)15(27-2)
    28-9/h5,9,12-13,15,24-25H
    ,3-4H2,1-2H3,(H2,19,20,22
    )(H3,18,21,23,26)/t9-,12-
    ,13-,15-/m1/s1;
    VKQAJTKFJIETGO-QGMIFYJMSA-N    		 CNc1[nH]c2cc3c(c(c2n1)CC[C@@H]4[C@H]([C@
    H]([C@@H](O4)OC)O)O)N=C(NC3=O)N; CNc1[nH
    ]c2cc3C(=O)NC(=Nc3c(CC[CH]4O[CH](OC)[CH]
    (O)[CH]4O)c2n1)N; O=C1NC(=Nc3c1cc2nc(nc2
    c3CCC4OC(OC)C(O)C4O)NC)N; CNc1[nH]c2cc3C
    (=O)NC(=Nc3c(CC[C@H]4O[C@@H](OC)[C@H](O)
    [C@@H]4O)c2n1)N; CNc1[nH]c2cc3c(c(c2n1)C
    CC4C(C(C(O4)OC)O)O)N=C(NC3=O)N    		 methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-beta-D-ribo-hexofuranoside
    2287 1WL
    CHEMBL2420197
    ZINC000095920730    		 1 C23 H19 N5 O3 InChI=1S/C23H19N5O3/c24-1
    9-11-7-17(8-12-19)4-2-1-3
    -16-5-9-18(10-6-16)22(29)
    27-21(23(30)28-31)13-20-1
    4-25-15-26-20/h5-12,14-15
    ,21,31H,13,24H2,(H,25,26)
    (H,27,29)(H,28,30)/t21-/m
    0/s1;
    AEXNUUIGAXOZGM-NRFANRHFSA-N    		 c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)N[C@@H](
    Cc3cnc[nH]3)C(=O)NO; Nc1ccc(cc1)C#CC#Cc2
    ccc(cc2)C(=O)N[C@@H](Cc3[nH]cnc3)C(=O)NO
    ; c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)NC(Cc3
    cnc[nH]3)C(=O)NO; Nc1ccc(cc1)C#CC#Cc2ccc
    (cc2)C(=O)N[CH](Cc3[nH]cnc3)C(=O)NO; O=C
    (NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)
    Cc3cncn3    		 Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-histidinamide
    2288 1WM
    CHEMBL2420202
    ZINC000095920729    		 1 C26 H21 N3 O5 InChI=1S/C26H21N3O5/c27-2
    1-13-7-18(8-14-21)4-2-1-3
    -17-5-9-20(10-6-17)25(32)
    28-23(26(33)29-34)24(31)1
    9-11-15-22(30)16-12-19/h5
    -16,23-24,30-31,34H,27H2,
    (H,28,32)(H,29,33)/t23-,2
    4-/m0/s1;
    WYPQPFTULGRIPE-ZEQRLZLVSA-N    		 Nc1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[CH]([C
    H](O)c3ccc(O)cc3)C(=O)NO; c1cc(ccc1C#CC#
    Cc2ccc(cc2)N)C(=O)NC(C(c3ccc(cc3)O)O)C(=
    O)NO; Nc1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[
    C@@H]([C@@H](O)c3ccc(O)cc3)C(=O)NO; O=C(
    NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)C
    (O)c3ccc(O)cc3; c1cc(ccc1C#CC#Cc2ccc(cc2
    )N)C(=O)N[C@@H]([C@H](c3ccc(cc3)O)O)C(=O
    )NO    		 (betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-L-tyrosinamide
    2289 1WN
    CHEMBL2420203
    ZINC000095920552    		 1 C27 H23 N3 O5 InChI=1S/C27H23N3O5/c1-27
    (34,21-12-16-23(31)17-13-
    21)24(26(33)30-35)29-25(3
    2)20-10-6-18(7-11-20)4-2-
    3-5-19-8-14-22(28)15-9-19
    /h6-17,24,31,34-35H,28H2,
    1H3,(H,29,32)(H,30,33)/t2
    4-,27+/m1/s1;
    CXPNZJDYPDDMKA-SQHAQQRYSA-N    		 CC(c1ccc(cc1)O)(C(C(=O)NO)NC(=O)c2ccc(cc
    2)C#CC#Cc3ccc(cc3)N)O; O=C(NO)C(NC(=O)c2
    ccc(C#CC#Cc1ccc(N)cc1)cc2)C(O)(c3ccc(O)c
    c3)C; C[C](O)([CH](NC(=O)c1ccc(cc1)C#CC#
    Cc2ccc(N)cc2)C(=O)NO)c3ccc(O)cc3; C[C@@]
    (O)([C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)
    cc2)C(=O)NO)c3ccc(O)cc3; C[C@](c1ccc(cc1
    )O)([C@@H](C(=O)NO)NC(=O)c2ccc(cc2)C#CC#
    Cc3ccc(cc3)N)O    		 (betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-beta-methyl-L-tyrosinamide
    2290 1WO
    CHEMBL235195
    ZINC000030726792    		 3 C20 H26 O3 InChI=1S/C20H26O3/c1-11(2
    )13-9-12-10-14(21)18-19(3
    ,4)7-6-8-20(18,5)15(12)17
    (23)16(13)22/h9-11,18,23H
    ,6-8H2,1-5H3/t18-,20+/m0/
    s1;
    FNNZMRSRVYUVQT-AZUAARDMSA-N    		 CC(C)C1=CC2=CC(=O)[CH]3C(C)(C)CCC[C]3(C)
    C2=C(O)C1=O; CC(C)C1=CC2=CC(=O)C3C(CCCC3
    (C2=C(C1=O)O)C)(C)C; O=C2C(=CC1=CC(=O)C3
    C(C1=C2O)(CCCC3(C)C)C)C(C)C; CC(C)C1=CC2
    =CC(=O)[C@@H]3[C@@](C2=C(C1=O)O)(CCCC3(C
    )C)C; CC(C)C1=CC2=CC(=O)[C@H]3C(C)(C)CCC
    [C@]3(C)C2=C(O)C1=O    		 (5beta)-11-hydroxyabieta-7,9(11),13-triene-6,12-dione;
    taxodione
    2291 1WP
    ZINC000095920694    		 1 C18 H18 Cl N3 O InChI=1S/C18H18ClN3O/c19-
    15-9-13(10-21-11-15)12-4-
    3-5-14(8-12)18-7-2-1-6-16
    (18)23-17(20)22-18/h3-5,8
    -11,16H,1-2,6-7H2,(H2,20,
    22)/t16-,18-/m1/s1;
    NVRCQOQFKIFZLP-SJLPKXTDSA-N    		 c1cc(cc(c1)C23CCCCC2OC(=N3)N)c4cc(cnc4)C
    l; c1cc(cc(c1)[C@]23CCCC[C@H]2OC(=N3)N)c
    4cc(cnc4)Cl; Clc1cc(cnc1)c2cccc(c2)C34N=
    C(OC4CCCC3)N; NC1=N[C@]2(CCCC[C@H]2O1)c3
    cccc(c3)c4cncc(Cl)c4; NC1=N[C]2(CCCC[CH]
    2O1)c3cccc(c3)c4cncc(Cl)c4    		 (3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine
    2292 1WQ
    ZINC000095920589    		 2 C21 H21 Cl N2 O2 InChI=1S/C21H21ClN2O2/c1-
    14-21(25)23-19-12-15(2-7-
    20(19)26-14)13-24-10-8-17
    (9-11-24)16-3-5-18(22)6-4
    -16/h2-8,12,14H,9-11,13H2
    ,1H3,(H,23,25)/t14-/m0/s1;
    UXKGKMDPTXLNNA-AWEZNQCLSA-N    		 CC1C(=O)Nc2cc(ccc2O1)CN3CCC(=CC3)c4ccc(c
    c4)Cl; C[C@H]1C(=O)Nc2cc(ccc2O1)CN3CCC(=
    CC3)c4ccc(cc4)Cl; C[C@@H]1Oc2ccc(CN3CCC(
    =CC3)c4ccc(Cl)cc4)cc2NC1=O; Clc1ccc(cc1)
    C2=CCN(CC2)Cc4ccc3OC(C(=O)Nc3c4)C; C[CH]
    1Oc2ccc(CN3CCC(=CC3)c4ccc(Cl)cc4)cc2NC1=
    O    		 (2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-methyl-2H-1,4-benzoxazin-3(4H)-one
    2293 1WR
    CHEMBL160709
    ZINC000002379523    		 2 C22 H25 N O2 InChI=1S/C22H25NO2/c24-22
    (25)20-13-7-15-23(17-20)1
    6-8-14-21(18-9-3-1-4-10-1
    8)19-11-5-2-6-12-19/h1-6,
    9-12,14,20H,7-8,13,15-17H
    2,(H,24,25)/t20-/m0/s1;
    TXQKSMSLZVKQBI-FQEVSTJZSA-N    		 c1ccc(cc1)C(=CCCN2CCCC(C2)C(=O)O)c3ccccc
    3; OC(=O)[CH]1CCCN(CCC=C(c2ccccc2)c3cccc
    c3)C1; c1ccc(cc1)C(=CCCN2CCC[C@@H](C2)C(
    =O)O)c3ccccc3; OC(=O)[C@H]1CCCN(CCC=C(c2
    ccccc2)c3ccccc3)C1    		 (3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid;
    SKF89976A
    2294 1WS
    ZINC000095920715    		 1 C18 H20 F N7 O InChI=1S/C18H20FN7O/c19-1
    0-3-1-4-11(9-10)22-17-14-
    13(23-26-17)6-5-12-15(14)
    24-25-16(12)18(27)21-8-2-
    7-20/h1,3-4,9H,2,5-8,20H2
    ,(H,21,27)(H,24,25)(H2,22
    ,23,26);
    FUQIWUOPEIFERV-UHFFFAOYSA-N    		 c1cc(cc(c1)F)Nc2c-3c(n[nH]2)CCc4c3[nH]nc
    4C(=O)NCCCN; NCCCNC(=O)c1n[nH]c2c1CCc3n[
    nH]c(Nc4cccc(F)c4)c23; Fc1cccc(c1)Nc2c4c
    (nn2)CCc3c(nnc34)C(=O)NCCCN    		 N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-2,4,5,7-tetrahydropyrazolo[3,4-e]indazole-3-carboxamide
    2295 1WT 1 C25 H24 N5 O3 InChI=1S/C25H24N5O3/c1-3-
    29-23-19(25(31)28(2)21-9-
    6-12-26-24(21)29)15-17(16
    -27-23)11-14-33-22-10-13-
    30(32)20-8-5-4-7-18(20)22
    /h4-10,12-13,15-16,32H,3,
    11,14H2,1-2H3;
    PQGWYSJEHPHRGI-UHFFFAOYSA-N    		 CCN1c2ncccc2N(C)C(=O)c3cc(CCOc4ccn(O)c5c
    cccc45)cnc13; CCN1c2c(cccn2)N(C(=O)c3c1n
    cc(c3)CCOC4=CC=[N](c5c4cccc5)O)C    		 11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethyl]dipyrido[3,2-[1,4]diazepin-6-one
    2296 1WU
    CHEMBL3546188
    ZINC000202367703    		 2 C14 H13 B F N O3 InChI=1S/C14H13BFNO3/c16-
    13-5-9(7-17)1-4-14(13)20-
    11-3-2-10-8-19-15(18)12(1
    0)6-11/h1-6,18H,7-8,17H2;
    TUWUQFIFQVYZSK-UHFFFAOYSA-N    		 Fc3cc(ccc3Oc2ccc1c(B(O)OC1)c2)CN; NCc1cc
    c(Oc2ccc3COB(O)c3c2)c(F)c1; B1(c2cc(ccc2
    CO1)Oc3ccc(cc3F)CN)O    		 6-[4-(aminomethyl)-2-fluorophenoxy]-2,1-benzoxaborol-1(3H)-ol;
    6-[4-(aminomethyl)-2-fluorophenoxy]benzo[c][1,2]oxaborol-1(3H)-ol
    2297 1WV 6 C17 H32 O4 InChI=1S/C17H32O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    7(20)21-15-16(19)14-18/h7
    -8,16,18-19H,2-6,9-15H2,1
    H3/t16-/m0/s1;
    LVBAGTJIDOCNIJ-INIZCTEOSA-N    		 CCCCCCC=CCCCCCC(=O)OC[C@H](CO)O; O=C(OCC
    (O)CO)CCCCC/C=C/CCCCCC; CCCCCCC=CCCCCCC(
    =O)OCC(CO)O; CCCCCC\C=C/CCCCCC(=O)OC[C@@
    H](O)CO; CCCCCCC=CCCCCCC(=O)OC[CH](O)CO    		 (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate
    2298 1WW
    ZINC000096174856    		 1 C16 H13 Cl I N O4 InChI=1S/C16H13ClINO4/c17
    -11-3-6-13(14(7-11)23-9-1
    5(20)21)16(22)19-8-10-1-4
    -12(18)5-2-10/h1-7H,8-9H2
    ,(H,19,22)(H,20,21);
    UQSRSOSZBNAGEM-UHFFFAOYSA-N    		 OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(I)cc2;
    O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2ccc(I)cc2
    ; c1cc(ccc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)I    		 {5-chloro-2-[(4-iodobenzyl)carbamoyl]phenoxy}acetic acid
    2299 1WX
    ZINC000096174855    		 3 C16 H9 Br Cl F4 N O4 InChI=1S/C16H9BrClF4NO4/c
    17-11-14(21)12(19)8(13(20
    )15(11)22)4-23-16(26)7-2-
    1-6(18)3-9(7)27-5-10(24)2
    5/h1-3H,4-5H2,(H,23,26)(H
    ,24,25);
    KHMHPWZCDNMQKJ-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(c(c(c(c
    2F)F)Br)F)F; Fc1c(c(F)c(F)c(Br)c1F)CNC(=
    O)c2ccc(Cl)cc2OCC(=O)O; OC(=O)COc1cc(Cl)
    ccc1C(=O)NCc2c(F)c(F)c(Br)c(F)c2F    		 {2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
    2300 1WY
    ZINC000095921177    		 1 C22 H20 Cl N5 O2 InChI=1S/C22H20ClN5O2/c1-
    3-20(29)26-13-8-9-19(30-2
    )18(10-13)27-22-25-12-16(
    23)21(28-22)15-11-24-17-7
    -5-4-6-14(15)17/h4-12,24H
    ,3H2,1-2H3,(H,26,29)(H,25
    ,27,28);
    WBICYBFULYQLHC-UHFFFAOYSA-N    		 O=C(Nc1cc(c(OC)cc1)Nc2ncc(Cl)c(n2)c4c3cc
    ccc3nc4)CC; CCC(=O)Nc1ccc(OC)c(Nc2ncc(Cl
    )c(n2)c3c[nH]c4ccccc34)c1; CCC(=O)Nc1ccc
    (c(c1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl)OC    		 N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide
    2301 1WZ
    ZINC000095921081    		 10 C19 H21 N O3 InChI=1S/C19H21NO3/c1-12-
    7-14(8-13(2)18(12)21)5-6-
    15-9-16(19(22)23)11-17(10
    -15)20(3)4/h5-11,21H,1-4H
    3,(H,22,23)/b6-5+;
    BYKHVGHURSEPRX-AATRIKPKSA-N    		 Cc1cc(cc(c1O)C)C=Cc2cc(cc(c2)N(C)C)C(=O)
    O; CN(C)c1cc(C=Cc2cc(C)c(O)c(C)c2)cc(c1)
    C(O)=O; Cc1cc(cc(c1O)C)/C=C/c2cc(cc(c2)N
    (C)C)C(=O)O; CN(C)c1cc(/C=C/c2cc(C)c(O)c
    (C)c2)cc(c1)C(O)=O; O=C(O)c1cc(cc(N(C)C)
    c1)\C=C\c2cc(c(O)c(c2)C)C    		 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoic acid;
    (E)-3-(dimethylamino)-5-(4-hydroxy-3,5-dimethylstyryl)benzoic acid
    2302 1X0
    ZINC000002388371    		 0 C8 H15 N O2 InChI=1S/C8H15NO2/c1-2-3-
    4-5-6-7(9)8(10)11/h2,7H,1
    ,3-6,9H2,(H,10,11)/t7-/m0
    /s1;
    VXVRWMRIUKRFMP-ZETCQYMHSA-N    		 O=C(O)C(N)CCCC/C=C; C=CCCCCC(C(=O)O)N; N
    [CH](CCCCC=C)C(O)=O; C=CCCCC[C@@H](C(=O)
    O)N; N[C@@H](CCCCC=C)C(O)=O    		 (2S)-2-aminooct-7-enoic acid
    2303 1X1 0 C10 H11 N O2 InChI=1S/C10H11NO2/c12-10
    (13)11-6-5-8-3-1-2-4-9(8)
    7-11/h1-4H,5-7H2,(H,12,13
    );
    DLPDBBPTTGBGRX-UHFFFAOYSA-N    		 c1ccc2c(c1)CCN(C2)C(=O)O; O=C(O)N2Cc1c(c
    ccc1)CC2; OC(=O)N1CCc2ccccc2C1    		 3,4-dihydroisoquinoline-2(1H)-carboxylic acid
    2304 1X2
    CHEMBL461242
    ZINC000002584623    		 3 C13 H17 N S InChI=1S/C13H17NS/c15-12-
    14-11-7-2-1-4-8-13-9-5-3-
    6-10-13/h3,5-6,9-10H,1-2,
    4,7-8,11H2;
    VJNWEQGIPZMBMA-UHFFFAOYSA-N    		 S=C=NCCCCCCc1ccccc1; S=C=N/CCCCCCc1ccccc
    1; c1ccc(cc1)CCCCCCN=C=S    		 6-isothiocyanatohexylbenzene
    2305 1X3
    ZINC000098208045    		 3 C37 H51 N5 O9 S InChI=1S/C37H51N5O9S/c43-
    32-31-20-28(51-36(47)41-1
    9-18-24-10-6-7-11-25(24)2
    2-41)23-42(31)33(44)30(38
    -35(46)50-27-13-8-9-14-27
    )15-5-3-1-2-4-12-26-21-37
    (26,39-32)34(45)40-52(48,
    49)29-16-17-29/h6-7,10-11
    ,26-31H,1-5,8-9,12-23H2,(
    H,38,46)(H,39,43)(H,40,45
    )/t26-,28-,30+,31+,37-/m1
    /s1;
    VQZYSHWAKCNHJX-IVYVMHIUSA-N    		 c1ccc2c(c1)CCN(C2)C(=O)O[C@@H]3C[C@H]4C(
    =O)N[C@@]5(C[C@H]5CCCCCCC[C@@H](C(=O)N4C
    3)NC(=O)OC6CCCC6)C(=O)NS(=O)(=O)C7CC7; c
    1ccc2c(c1)CCN(C2)C(=O)OC3CC4C(=O)NC5(CC5
    CCCCCCCC(C(=O)N4C3)NC(=O)OC6CCCC6)C(=O)N
    S(=O)(=O)C7CC7; O=C(N[CH]1CCCCCCC[CH]2C[
    C]2(NC(=O)[CH]3C[CH](CN3C1=O)OC(=O)N4CCc
    5ccccc5C4)C(=O)N[S](=O)(=O)C6CC6)OC7CCCC
    7; O=S(=O)(NC(=O)C23NC(=O)C6N(C(=O)C(NC(
    =O)OC1CCCC1)CCCCCCCC3C2)CC(OC(=O)N5Cc4c(
    cccc4)CC5)C6)C7CC7; O=C(N[C@H]1CCCCCCC[C
    @@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)
    OC(=O)N4CCc5ccccc5C4)C(=O)N[S](=O)(=O)C6
    CC6)OC7CCCC7
    2306 1X4
    ZINC000098208046    		 3 C5 H11 O6 P InChI=1S/C5H11O6P/c6-5-2-
    1-4(11-5)3-10-12(7,8)9/h4
    -6H,1-3H2,(H2,7,8,9)/t4-,
    5-/m0/s1;
    DOJAXCJBQVATEM-WHFBIAKZSA-N    		 O[CH]1CC[CH](CO[P](O)(O)=O)O1; O[C@@H]1C
    C[C@@H](CO[P](O)(O)=O)O1; C1CC(OC1COP(=O
    )(O)O)O; C1C[C@H](O[C@@H]1COP(=O)(O)O)O;
    O=P(OCC1OC(O)CC1)(O)O    		 2,3-dideoxy-5-O-phosphono-alpha-D-ribofuranose;
    2,3-dideoxyribose-5-phosphate;
    2,3-dideoxy-5-O-phosphono-alpha-D-ribose;
    2,3-dideoxy-5-O-phosphono-D-ribose;
    2,3-dideoxy-5-O-phosphono-ribose
    2307 1X5
    CHEMBL1084928
    ZINC000049090078    		 1 C18 H19 N3 O3 InChI=1S/C18H19N3O3/c1-21
    (11-12-3-2-8-19-10-12)14-
    6-7-16(15(9-14)18(23)24)2
    0-17(22)13-4-5-13/h2-3,6-
    10,13H,4-5,11H2,1H3,(H,20
    ,22)(H,23,24);
    XLLCMCCHDIWDPC-UHFFFAOYSA-N    		 CN(Cc1cccnc1)c2ccc(NC(=O)C3CC3)c(c2)C(O)
    =O; CN(Cc1cccnc1)c2ccc(c(c2)C(=O)O)NC(=O
    )C3CC3    		 2-[(cyclopropylcarbonyl)amino]-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid
    2308 1X6
    ZINC000098208047    		 0 C6 H10 N2 O4 InChI=1S/C6H10N2O4/c7-2-1
    -5(9)12-3-4(8)6(10)11/h1-
    2,4H,3,7-8H2,(H,10,11)/b2
    -1+/t4-/m0/s1;
    XNIFBFLYOMFDJD-QPHDTYRISA-N    		 NC=CC(=O)OC[CH](N)C(O)=O; N/C=C/C(=O)OC[
    C@H](N)C(O)=O; C(C(C(=O)O)N)OC(=O)C=CN;
    C([C@@H](C(=O)O)N)OC(=O)/C=C/N; O=C(OCC(
    C(=O)O)N)\C=C\N    		 O-[(2E)-3-AMINOPROP-2-ENOYL]-L-SERINE
    2309 1X7
    CHEMBL3098807
    ZINC000095920660    		 1 C8 H6 Br N3 O S InChI=1S/C8H6BrN3OS/c9-5-
    1-3-6(14-5)4(8(11)13)2-12
    -7(3)10/h1-2H,(H2,10,12)(
    H2,11,13);
    KBJKAURPHBWEOT-UHFFFAOYSA-N    		 c1c2c(c(cnc2N)C(=O)N)sc1Br; NC(=O)c1cnc(
    N)c2cc(Br)sc12; O=C(c2c1sc(Br)cc1c(nc2)N
    )N    		 4-amino-2-bromothieno[3,2-c]pyridine-7-carboxamide
    2310 1X8
    CHEMBL3098810
    ZINC000095921346    		 1 C9 H8 N4 O2 S InChI=1S/C9H8N4O2S/c10-7-
    3-1-5(9(12)15)16-6(3)4(2-
    13-7)8(11)14/h1-2H,(H2,10
    ,13)(H2,11,14)(H2,12,15);
    VOGMWPBBHVVUAW-UHFFFAOYSA-N    		 c1c2c(c(cnc2N)C(=O)N)sc1C(=O)N; O=C(c2c1
    sc(cc1c(nc2)N)C(=O)N)N; NC(=O)c1sc2c(cnc
    (N)c2c1)C(N)=O    		 4-aminothieno[3,2-c]pyridine-2,7-dicarboxamide
    2311 1X9
    CHEMBL45627
    DB01034
    ZINC000004102315    		 2 C12 H17 N O3 InChI=1S/C12H17NO3/c1-2-3
    -4-5-6-7-8-9(14)10-11(16-
    10)12(13)15/h2-3,5-6,10-1
    1H,4,7-8H2,1H3,(H2,13,15)
    /b3-2+,6-5+/t10-,11-/m1/s
    1;
    GVEZIHKRYBHEFX-NQQPLRFYSA-N    		 CC=CCC=CCCC(=O)[CH]1O[CH]1C(N)=O; O=C(CC
    /C=C/C/C=C/C)C1OC1C(=O)N; CC=CCC=CCCC(=O
    )C1C(O1)C(=O)N; C\C=C\C/C=C/CCC(=O)[C@H]
    1O[C@H]1C(N)=O; C/C=C/C/C=C/CCC(=O)[C@@H
    ]1[C@@H](O1)C(=O)N    		 Cerulenin;
    (2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide
    2312 1XA
    CHEMBL2431088
    ZINC000001235126    		 1 C10 H10 N2 O InChI=1S/C10H10N2O/c1-7-9
    (10(11)13-12-7)8-5-3-2-4-
    6-8/h2-6H,11H2,1H3;
    ZCTBUBMRXYVEHX-UHFFFAOYSA-N    		 n2oc(c(c1ccccc1)c2C)N; Cc1noc(N)c1c2cccc
    c2; Cc1c(c(on1)N)c2ccccc2    		 3-methyl-4-phenyl-1,2-oxazol-5-amine
    2313 1XB
    CHEMBL2431090
    ZINC000096284467    		 1 C20 H18 Cl N3 O2 S InChI=1S/C20H18ClN3O2S/c1
    -9-11(3)27-20-16(9)18(12-
    4-6-13(21)7-5-12)23-14(8-
    15(22)25)19-17(20)10(2)24
    -26-19/h4-7,14H,8H2,1-3H3
    ,(H2,22,25)/t14-/m0/s1;
    DRSQZZRFHBWKKZ-AWEZNQCLSA-N    		 Clc4ccc(C2=NC(c1onc(c1c3sc(c(c23)C)C)C)C
    C(=O)N)cc4; Cc1c(sc-2c1C(=NC(c3c2c(no3)C
    )CC(=O)N)c4ccc(cc4)Cl)C; Cc1c(sc-2c1C(=N
    [C@H](c3c2c(no3)C)CC(=O)N)c4ccc(cc4)Cl)C
    ; Cc1sc2c3c(C)noc3[C@H](CC(N)=O)N=C(c4cc
    c(Cl)cc4)c2c1C; Cc1sc2c3c(C)noc3[CH](CC(
    N)=O)N=C(c4ccc(Cl)cc4)c2c1C    		 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide
    2314 1XC
    ZINC000098208048    		 4 C26 H25 F2 N3 O10 P S InChI=1S/C26H24F2N3O10PS/
    c27-17-9-18(28)11-20(10-1
    7)43(38,39)19-4-1-15(2-5-
    19)12-29-25(34)16-3-6-22-
    30(13-16)7-8-31(22)26-24(
    33)23(32)21(41-26)14-40-4
    2(35,36)37/h1-11,13,21,23
    -24,26,32-33H,12,14H2,(H2
    -,29,34,35,36,37)/p+1/t21
    -,23-,24-,26-/m1/s1;
    ZYTGSQWLYZVDKX-IGGXFAESSA-O    		 c1cc(ccc1CNC(=O)c2ccc3n(c2)cc[n+]3[C@H]4
    [C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)S
    (=O)(=O)c5cc(cc(c5)F)F; O[CH]1[CH](O)[CH
    ](O[CH]1CO[P](O)(O)=O)[n+]2ccn3cc(ccc23)
    C(=O)NCc4ccc(cc4)[S](=O)(=O)c5cc(F)cc(F)
    c5; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P]
    (O)(O)=O)[n+]2ccn3cc(ccc23)C(=O)NCc4ccc(
    cc4)[S](=O)(=O)c5cc(F)cc(F)c5; c1cc(ccc1
    CNC(=O)c2ccc3n(c2)cc[n+]3C4C(C(C(O4)COP(
    =O)(O)O)O)O)S(=O)(=O)c5cc(cc(c5)F)F; Fc1
    cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c4c
    n3cc[n+](c3cc4)C5OC(C(O)C5O)COP(=O)(O)O    		 6-({4-[(3,5-difluorophenyl)sulfonyl]benzyl}carbamoyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a]pyridin-1-ium
    2315 1XD
    ZINC000098208049    		 2 C21 H15 F2 N3 O3 S InChI=1S/C21H15F2N3O3S/c2
    2-16-10-17(23)12-19(11-16
    )30(28,29)18-3-1-14(2-4-1
    8)13-25-21(27)15-5-7-26-8
    -6-24-20(26)9-15/h1-12H,1
    3H2,(H,25,27);
    YECCIJSXGJHBSG-UHFFFAOYSA-N    		 Fc1cc(F)cc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3
    ccn4ccnc4c3)cc2; Fc1cc(cc(F)c1)S(=O)(=O)
    c2ccc(cc2)CNC(=O)c3cc4nccn4cc3; c1cc(ccc
    1CNC(=O)c2ccn3ccnc3c2)S(=O)(=O)c4cc(cc(c
    4)F)F    		 N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-7-carboxamide
    2316 1XE
    ZINC000098208050    		 6 C23 H34 N7 O18 P3 S InChI=1S/C23H34N7O18P3S/c
    1-23(2,18(35)21(36)26-4-3
    -13(31)25-5-6-52-8-14(32)
    33)9-45-51(42,43)48-50(40
    ,41)44-7-12-17(47-49(37,3
    8)39)16(34)22(46-12)30-11
    -29-15-19(24)27-10-28-20(
    15)30/h5-6,10-11,14,18,32
    -35H,3-4,7-9H2,1-2H3,(H,2
    5,31)(H,26,36)(H,40,41)(H
    ,42,43)(H2,24,27,28)(H2,3
    7,38,39)/b6-5+/t18-/m0/s1;
    IWZWXZGRAJOFTE-QWNKOJSDSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCc1c(c(c(o1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NC=CSCC(O)O)O; O=C(N\C=C\SCC(O)O)CCNC(=
    O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCc3oc(n
    2cnc1c(ncnc12)N)c(O)c3OP(=O)(O)O; CC(C)(
    CO[P](O)(=O)O[P](O)(=O)OCc1oc(n2cnc3c(N)
    ncnc23)c(O)c1O[P](O)(O)=O)[CH](O)C(=O)NC
    CC(=O)NC=CSCC(O)O; CC(C)(COP(=O)(O)OP(=O
    )(O)OCc1c(c(c(o1)n2cnc3c2ncnc3N)O)OP(=O)
    (O)O)[C@H](C(=O)NCCC(=O)N/C=C/SCC(O)O)O;
    CC(C)(CO[P](O)(=O)O[P](O)(=O)OCc1oc(n2c
    nc3c(N)ncnc23)c(O)c1O[P](O)(O)=O)[C@@H](
    O)C(=O)NCCC(=O)N/C=C/SCC(O)O
    2317 1XF
    CHEMBL1458632
    ZINC000001729549    		 4 C10 H10 N2 O4 S InChI=1S/C10H10N2O4S/c11-
    10(16)17-5-8(13)12-7-4-2-
    1-3-6(7)9(14)15/h1-4H,5H2
    ,(H2,11,16)(H,12,13)(H,14
    ,15);
    NWUAPELPCMQTDN-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)O)NC(=O)CSC(=O)N; NC(=O)
    SCC(=O)Nc1ccccc1C(O)=O; O=C(Nc1ccccc1C(=
    O)O)CSC(=O)N    		 2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid
    2318 1XG
    ZINC000103522523    		 2 C12 H19 N O3 InChI=1S/C12H19NO3/c1-2-3
    -4-5-6-7-8-10(14)11(15)9-
    12(13)16/h2-3,5-6,11,15H,
    4,7-9H2,1H3,(H2,13,16)/b3
    -2+,6-5+/t11-/m1/s1;
    QEPYZBPOTYDXNA-IZFUEKCOSA-N    		 O=C(CC/C=C/C/C=C/C)C(O)CC(=O)N; CC=CCC=C
    CCC(=O)[CH](O)CC(N)=O; C/C=C/C/C=C/CCC(=
    O)[C@@H](CC(=O)N)O; CC=CCC=CCCC(=O)C(CC(
    =O)N)O; C\C=C\C\C=C\CCC(=O)[C@H](O)CC(N)
    =O    		 (3R,7E,10E)-3-hydroxy-4-oxododeca-7,10-dienamide
    2319 1XH
    ZINC000001612348    		 1 C21 H28 O2 InChI=1S/C21H28O2/c1-14-6
    -5-7-19-20(14,3)11-10-15(
    2)21(19,4)13-16-12-17(22)
    8-9-18(16)23/h8-9,12,15,1
    9H,1,5-7,10-11,13H2,2-4H3
    /t15-,19+,20-,21+/m1/s1;
    NXIFNLNXFPAWTO-QAJUQPOASA-N    		 C[C@@H]1CC[C@@]2(C)[C@H](CCCC2=C)[C@@]1(
    C)CC3=CC(=O)C=CC3=O; C[CH]1CC[C]2(C)[CH]
    (CCCC2=C)[C]1(C)CC3=CC(=O)C=CC3=O; CC1CC
    C2(C(C1(C)CC3=CC(=O)C=CC3=O)CCCC2=C)C; C
    [C@@H]1CC[C@]2([C@@H]([C@@]1(C)CC3=CC(=O
    )C=CC3=O)CCCC2=C)C; O=C1C=C(C(=O)C=C1)CC
    3(C(CCC2(C(=C)/CCCC23)C)C)C    		 2-{[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylidenedecahydronaphthalen-1-yl]methyl}cyclohexa-2,5-diene-1,4-dione;
    Arenarone
    2320 1XI 4 C16 H21 N3 O3 S InChI=1S/C16H21N3O3S/c1-1
    0(20)18-12-8-19-13(15(22)
    14(12)21)9-23-16(19)17-7-
    11-5-3-2-4-6-11/h2-6,12-1
    5,21-22H,7-9H2,1H3,(H,18,
    20)/b17-16-/t12-,13+,14+,
    15+/m0/s1;
    DWUFYAAHHCWFAW-OZFNUUMKSA-N    		 CC(=O)N[C@H]1CN2[C@H](CSC2=NCc3ccccc3)[C
    @@H](O)[C@@H]1O; CC(=O)N[CH]1CN2[CH](CSC
    2=NCc3ccccc3)[CH](O)[CH]1O; CC(=O)NC1CN2
    C(CSC2=NCc3ccccc3)C(C1O)O; CC(=O)N[C@H]1
    CN\2[C@H](CS/C2=N\Cc3ccccc3)[C@H]([C@@H]
    1O)O    		 ~{N}-[(3~{Z},6~{S},7~{R},8~{R},8~{a}~{S})-7,8-bis(oxidanyl)-3-(phenylmethyl)imino-1,5,6,7,8,8~{a}-hexahydro-[1,3]thiazolo[3,4-a]pyridin-6-yl]ethanamide
    2321 1XJ
    CHEMBL443684
    DB12340
    ZINC000150338726    		 21 C47 H55 Cl F3 N5 O6 S3 InChI=1S/C47H55ClF3N5O6S3
    /c1-46(2)20-18-42(34-8-12
    -37(48)13-9-34)36(31-46)3
    2-55-22-24-56(25-23-55)39
    -14-10-35(11-15-39)45(57)
    53-65(60,61)41-16-17-43(4
    4(30-41)64(58,59)47(49,50
    )51)52-38(19-21-54-26-28-
    62-29-27-54)33-63-40-6-4-
    3-5-7-40/h3-17,30,38,52H,
    18-29,31-33H2,1-2H3,(H,53
    ,57)/t38-/m1/s1;
    JLYAXFNOILIKPP-KXQOOQHDSA-N    		 CC1(C)CCC(=C(CN2CCN(CC2)c3ccc(cc3)C(=O)N
    [S](=O)(=O)c4ccc(N[CH](CCN5CCOCC5)CSc6cc
    ccc6)c(c4)[S](=O)(=O)C(F)(F)F)C1)c7ccc(C
    l)cc7; CC1(CCC(=C(C1)CN2CCN(CC2)c3ccc(cc
    3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F
    )(F)F)N[C@H](CCN5CCOCC5)CSc6ccccc6)c7ccc
    (cc7)Cl)C; CC1(CCC(=C(C1)CN2CCN(CC2)c3cc
    c(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O
    )C(F)(F)F)NC(CCN5CCOCC5)CSc6ccccc6)c7ccc
    (cc7)Cl)C; CC1(C)CCC(=C(CN2CCN(CC2)c3ccc
    (cc3)C(=O)N[S](=O)(=O)c4ccc(N[C@H](CCN5C
    COCC5)CSc6ccccc6)c(c4)[S](=O)(=O)C(F)(F)
    F)C1)c7ccc(Cl)cc7; Clc1ccc(cc1)C2=C(CC(C
    )(C)CC2)CN7CCN(c3ccc(cc3)C(=O)NS(=O)(=O)
    c4ccc(c(c4)S(=O)(=O)C(F)(F)F)NC(CCN5CCOC
    C5)CSc6ccccc6)CC7    		 4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide
    2322 1XK 12 C26 H28 F N5 O3 InChI=1S/C26H28FN5O3/c1-1
    6-7-22(32-6-5-26(15-33,25
    (32)35)20-3-4-20)11-23(30
    -16)24(34)28-12-17-8-18(1
    0-21(27)9-17)19-13-29-31(
    2)14-19/h7-11,13-14,20,33
    H,3-6,12,15H2,1-2H3,(H,28
    ,34)/t26-/m1/s1;
    SGTQLZKTLHEFII-AREMUKBSSA-N    		 Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3
    )C)N4CC[C@@](C4=O)(CO)C5CC5; Cn1cc(cn1)c
    2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C@@](C
    O)(C5CC5)C4=O)c2; Cc1cc(cc(n1)C(=O)NCc2c
    c(cc(c2)F)c3cnn(c3)C)N4CCC(C4=O)(CO)C5CC
    5; Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)
    n3)N4CC[C](CO)(C5CC5)C4=O)c2    		 4-[(3S)-3-cyclopropyl-3-(hydroxymethyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide
    2323 1XL
    ZINC000095920632    		 1 C12 H16 N4 O7 InChI=1S/C12H16N4O7/c17-3
    -5-1-16(2-6(19)9(21)7(20)
    4-18)10-8(13-5)11(22)15-1
    2(23)14-10/h1,6-7,9,17-21
    H,2-4H2,(H,15,22,23)/t6-,
    7-,9+/m1/s1;
    RTNMDIMJQSRAGT-BHNWBGBOSA-N    		 OC[CH](O)[CH](O)[CH](O)CN1C=C(CO)N=C2C(=
    O)NC(=O)N=C12; O=C1C2=NC(=CN(C2=NC(=O)N1
    )CC(O)C(O)C(O)CO)CO; C1=C(N=C2C(=O)NC(=O
    )N=C2N1CC(C(C(CO)O)O)O)CO; C1=C(N=C2C(=O
    )NC(=O)N=C2N1C[C@H]([C@@H]([C@@H](CO)O)O
    )O)CO; OC[C@@H](O)[C@@H](O)[C@H](O)CN1C=
    C(CO)N=C2C(=O)NC(=O)N=C12    		 1-deoxy-1-[6-(hydroxymethyl)-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl]-D-arabinitol
    2324 1XM
    CHEMBL4436742
    ZINC000001688374    		 2 C5 H5 N5 S InChI=1S/C5H5N5S/c6-3-2-1
    -7-10-4(2)9-5(11)8-3/h1H,
    (H4,6,7,8,9,10,11);
    YJMNLDSYAAJOPX-UHFFFAOYSA-N    		 NC1=NC(=S)Nc2[nH]ncc12; c1c2c([nH]n1)NC(
    =S)N=C2N; S=C1N=C(c2c(N1)nnc2)N    		 4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione
    2325 1XN
    CHEMBL4466464
    ZINC000080686354    		 1 C8 H9 N3 InChI=1S/C8H9N3/c9-7-5-3-
    1-2-4-6(5)8(10)11-7/h1-4,
    11H,9-10H2;
    DPDSFQSSCBFWBA-UHFFFAOYSA-N    		 c1ccc2c(c1)c([nH]c2N)N; Nc1[nH]c(N)c2ccc
    cc12; c1cccc2c1c(N)nc2N    		 2H-isoindole-1,3-diamine
    2326 1XO
    CHEMBL2419711
    ZINC000006813882    		 2 C23 H21 N3 O2 S InChI=1S/C23H21N3O2S/c27-
    22(13-12-17-7-2-1-3-8-17)
    26(15-18-9-6-14-29-18)16-
    21-24-20-11-5-4-10-19(20)
    23(28)25-21/h1-11,14H,12-
    13,15-16H2,(H,24,25,28);
    SKYFUELJMZKOQQ-UHFFFAOYSA-N    		 c1ccc(cc1)CCC(=O)N(Cc2cccs2)CC3=Nc4ccccc
    4C(=O)N3; O=C(CCc1ccccc1)N(CC2=Nc3ccccc3
    C(=O)N2)Cc4sccc4; O=C1c4ccccc4N=C(N1)CN(
    C(=O)CCc2ccccc2)Cc3sccc3    		 N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide
    2327 1XP
    CHEMBL2419696
    ZINC000059511392    		 2 C23 H23 Cl F N3 O3 InChI=1S/C23H23ClFN3O3/c1
    -31-21-13-20(24)17(14-26)
    12-19(21)23(30)27-8-11-28
    -9-6-16(7-10-28)22(29)15-
    2-4-18(25)5-3-15/h2-5,12-
    13,16H,6-11H2,1H3,(H,27,3
    0);
    LTVIGJUDBNCHPV-UHFFFAOYSA-N    		 COc1cc(Cl)c(cc1C(=O)NCCN2CCC(CC2)C(=O)c3
    ccc(F)cc3)C#N; Fc1ccc(cc1)C(=O)C3CCN(CCN
    C(=O)c2cc(C#N)c(Cl)cc2OC)CC3; COc1cc(c(c
    c1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(cc3)F)C#N
    )Cl    		 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide
    2328 1XQ
    CHEMBL2419698
    ZINC000096283570    		 2 C27 H29 F N4 O4 S InChI=1S/C27H29FN4O4S/c28
    -20-5-3-18(4-6-20)26(34)1
    9-7-10-31(11-8-19)16-25(3
    3)32(14-21-2-1-13-37-21)1
    5-24-29-23-9-12-36-17-22(
    23)27(35)30-24/h1-6,13,19
    H,7-12,14-17H2,(H,29,30,3
    5);
    SUKHPNUTRMBUST-UHFFFAOYSA-N    		 Fc1ccc(cc1)C(=O)C2CCN(CC2)CC(=O)N(CC3=NC
    4=C(COCC4)C(=O)N3)Cc5sccc5; Fc1ccc(cc1)C
    (=O)C2CCN(CC2)CC(=O)N(CC3=NC4=C(C(=O)N3)
    COCC4)Cc5sccc5; c1cc(sc1)CN(CC2=NC3=C(CO
    CC3)C(=O)N2)C(=O)CN4CCC(CC4)C(=O)c5ccc(c
    c5)F    		 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide
    2329 1XR 1 C13 H18 Cl N O InChI=1S/C13H18ClNO/c1-9(
    15-13(2,3)4)12(16)10-6-5-
    7-11(14)8-10/h5-9,15H,1-4
    H3/t9-/m0/s1;
    SNPPWIUOZRMYNY-VIFPVBQESA-N    		 C[C@@H](C(=O)c1cccc(c1)Cl)NC(C)(C)C; C[C
    H](NC(C)(C)C)C(=O)c1cccc(Cl)c1; C[C@H](N
    C(C)(C)C)C(=O)c1cccc(Cl)c1; CC(C(=O)c1cc
    cc(c1)Cl)NC(C)(C)C    		 Bupropion;
    Amfebutamone
    2330 1XS
    CHEMBL3088226
    ZINC000004868352    		 3 C11 H6 Cl F O3 InChI=1S/C11H6ClFO3/c12-7
    -5-6(1-2-8(7)13)9-3-4-10(
    16-9)11(14)15/h1-5H,(H,14
    ,15);
    MGUVQRGVUWXOGD-UHFFFAOYSA-N    		 OC(=O)c1oc(cc1)c2ccc(F)c(Cl)c2; c1cc(c(c
    c1c2ccc(o2)C(=O)O)Cl)F; Fc1ccc(cc1Cl)c2o
    c(C(=O)O)cc2    		 5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid
    2331 1XT
    CHEMBL3088229
    ZINC000095921155    		 1 C29 H22 N2 O6 InChI=1S/C29H22N2O6/c1-18
    -3-2-4-22(15-18)31-25(16-
    24(30-31)28(32)33)20-9-11
    -23(12-10-20)36-17-19-5-7
    -21(8-6-19)26-13-14-27(37
    -26)29(34)35/h2-16H,17H2,
    1H3,(H,32,33)(H,34,35);
    ZSLZQFLXJWWMLW-UHFFFAOYSA-N    		 Cc1cccc(c1)n2nc(cc2c3ccc(OCc4ccc(cc4)c5o
    c(cc5)C(O)=O)cc3)C(O)=O; O=C(O)c2nn(c1cc
    (ccc1)C)c(c2)c5ccc(OCc3ccc(cc3)c4oc(C(=O
    )O)cc4)cc5; Cc1cccc(c1)n2c(cc(n2)C(=O)O)
    c3ccc(cc3)OCc4ccc(cc4)c5ccc(o5)C(=O)O    		 5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]oxy}phenyl)-1-(3-methylphenyl)-1H-pyrazole-3-carboxylic acid
    2332 1XU
    CHEMBL3422476
    ZINC000098208052    		 1 C28 H18 Cl3 N3 O3 S InChI=1S/C28H18Cl3N3O3S/c
    29-21-8-6-19(14-23(21)31)
    34-24(11-12-33-34)17-3-1-
    16(2-4-17)15-32-27(38)20-
    7-5-18(13-22(20)30)25-9-1
    0-26(37-25)28(35)36/h1-14
    H,15H2,(H,32,38)(H,35,36);
    XXQKNGSPGDXDMG-UHFFFAOYSA-N    		 Clc1ccc(cc1Cl)n2nccc2c3ccc(cc3)CNC(=S)c4
    ccc(cc4Cl)c5oc(C(=O)O)cc5; OC(=O)c1oc(cc
    1)c2ccc(c(Cl)c2)C(=S)NCc3ccc(cc3)c4ccnn4
    c5ccc(Cl)c(Cl)c5; c1cc(ccc1CNC(=S)c2ccc(
    cc2Cl)c3ccc(o3)C(=O)O)c4ccnn4c5ccc(c(c5)
    Cl)Cl    		 5-[3-chloro-4-({4-[1-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]benzyl}carbamothioyl)phenyl]furan-2-carboxylic acid
    2333 1XV
    CHEMBL3794524
    ZINC000098208053    		 1 C34 H38 Cl N5 O7 S InChI=1S/C34H38ClN5O7S/c3
    5-27-5-1-24(2-6-27)31-13-
    20-47-23-26(31)22-38-14-1
    6-39(17-15-38)29-7-3-25(4
    -8-29)34(41)37-48(44,45)3
    0-9-10-32(33(21-30)40(42)
    43)36-28-11-18-46-19-12-2
    8/h1-10,21,28,36H,11-20,2
    2-23H2,(H,37,41);
    AJWKZOOIFOHKSK-UHFFFAOYSA-N    		 [O-][N+](=O)c1cc(ccc1NC2CCOCC2)[S](=O)(=
    O)NC(=O)c3ccc(cc3)N4CCN(CC4)CC5=C(CCOC5)
    c6ccc(Cl)cc6; Clc1ccc(cc1)C2=C(COCC2)CN6
    CCN(c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c([N+
    ]([O-])=O)c4)NC5CCOCC5)CC6; c1cc(ccc1C2=
    C(COCC2)CN3CCN(CC3)c4ccc(cc4)C(=O)NS(=O)
    (=O)c5ccc(c(c5)[N+](=O)[O-])NC6CCOCC6)Cl    		 4-(4-{[4-(4-chlorophenyl)-5,6-dihydro-2H-pyran-3-yl]methyl}piperazin-1-yl)-N-{[3-nitro-4-(tetrahydro-2H-pyran-4-ylamino)phenyl]sulfonyl}benzamide
    2334 1XW
    ZINC000098208054    		 0 C9 H14 N2 O2 InChI=1S/C9H14N2O2/c12-9(
    13)7-4-11-6(3-10-7)1-5-2-
    8(5)11/h5-8,10H,1-4H2,(H,
    12,13)/t5-,6-,7+,8+/m1/s1;
    RLXWDLCPQAWTPR-NGJRWZKOSA-N    		 C1C2CC2N3C1CNC(C3)C(=O)O; O=C(O)C3NCC1N(
    C2C(C1)C2)C3; OC(=O)[CH]1CN2[CH](CN1)C[C
    H]3C[CH]23; OC(=O)[C@@H]1CN2[C@@H](CN1)C
    [C@@H]3C[C@H]23; C1[C@@H]2C[C@@H]2N3[C@H
    ]1CN[C@@H](C3)C(=O)O    		 (1aS,4S,6aR,7aS)-octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxylic acid
    2335 1XX
    ZINC000084397754    		 1 C6 H8 O3 InChI=1S/C6H8O3/c1-3-5(7)
    6(8)4(2)9-3/h3,8H,1-2H3/t
    3-/m1/s1;
    INAXVXBDKKUCGI-GSVOUGTGSA-N    		 C[C@H]1OC(=C(O)C1=O)C; C[C@@H]1C(=O)C(=C
    (O1)C)O; O=C1C(O)=C(OC1C)C; CC1C(=O)C(=C
    (O1)C)O; C[CH]1OC(=C(O)C1=O)C    		 (2R)-4-hydroxy-2,5-dimethylfuran-3(2H)-one
    2336 1XY
    ZINC000003899145    		 0 C9 H11 N O InChI=1S/C9H11NO/c10-8-5-
    6-11-9-4-2-1-3-7(8)9/h1-4
    ,8H,5-6,10H2/t8-/m1/s1;
    LCOFMNJNNXWKOC-MRVPVSSYSA-N    		 c1ccc2c(c1)C(CCO2)N; c1ccc2c(c1)[C@@H](C
    CO2)N; O2c1ccccc1C(N)CC2; N[CH]1CCOc2ccc
    cc12; N[C@@H]1CCOc2ccccc12    		 (4R)-3,4-dihydro-2H-chromen-4-amine
    2337 1XZ 1 C27 H31 N7 O3 InChI=1S/C27H31N7O3/c1-3-
    25(35)29-19-13-17(26-21-8
    -4-5-9-22(21)31-32-26)12-
    18(14-19)27(36)28-15-20-1
    6-34(33-30-20)23-10-6-7-1
    1-24(23)37-2/h4-5,8-9,12-
    14,16,23-24H,3,6-7,10-11,
    15H2,1-2H3,(H,28,36)(H,29
    ,35)(H,31,32)/t23-,24-/m1
    /s1;
    SQKSGNQRUQLTDE-DNQXCXABSA-N    		 CCC(=O)Nc1cc(cc(c1)C(=O)NCc2cn(nn2)[C@@H
    ]3CCCC[C@H]3OC)c4c5ccccc5n[nH]4; CCC(=O)
    Nc1cc(cc(c1)C(=O)NCc2cn(nn2)C3CCCCC3OC)c
    4c5ccccc5n[nH]4; CCC(=O)Nc1cc(cc(c1)c2[n
    H]nc3ccccc23)C(=O)NCc4cn(nn4)[CH]5CCCC[C
    H]5OC; CCC(=O)Nc1cc(cc(c1)c2[nH]nc3ccccc
    23)C(=O)NCc4cn(nn4)[C@@H]5CCCC[C@H]5OC    		 3-(2~{H}-indazol-3-yl)-~{N}-[[1-[(1~{R},2~{R})-2-methoxycyclohexyl]-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide
    2338 1Y0
    CHEMBL3039743
    ZINC000096283229    		 2 C30 H43 N5 O4 InChI=1S/C30H43N5O4/c1-18
    (31-2)28(36)33-27(19-8-4-
    3-5-9-19)30(38)35-16-21-1
    4-20-15-24(20)34(21)17-25
    (35)29(37)32-23-12-13-39-
    26-11-7-6-10-22(23)26/h6-
    7,10-11,18-21,23-25,27,31
    H,3-5,8-9,12-17H2,1-2H3,(
    H,32,37)(H,33,36)/t18-,20
    +,21+,23+,24-,25-,27-/m0/
    s1;
    OGTGKCOHYGILPQ-BBAYRLSSSA-N    		 CC(C(=O)NC(C1CCCCC1)C(=O)N2CC3CC4CC4N3CC
    2C(=O)NC5CCOc6c5cccc6)NC; C[C@@H](C(=O)N
    [C@@H](C1CCCCC1)C(=O)N2C[C@H]3C[C@@H]4C[
    C@@H]4N3C[C@H]2C(=O)N[C@@H]5CCOc6c5cccc6
    )NC; CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N
    2C[CH]3C[CH]4C[CH]4N3C[CH]2C(=O)N[CH]5CC
    Oc6ccccc56; CN[C@@H](C)C(=O)N[C@@H](C1CC
    CCC1)C(=O)N2C[C@H]3C[C@@H]4C[C@@H]4N3C[C
    @H]2C(=O)N[C@@H]5CCOc6ccccc56; O=C(NC(C(
    =O)N3CC2N(C1CC1C2)CC3C(=O)NC4c5c(OCC4)cc
    cc5)C6CCCCC6)C(NC)C    		 (4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxamide
    2339 1Y1
    CHEMBL3794549
    ZINC000150339993    		 2 C48 H52 Cl N7 O8 S InChI=1S/C48H52ClN7O8S/c1
    -53(2)24-27-63-46-5-3-4-4
    0(34-6-8-36(49)9-7-34)42(
    46)32-54-20-22-55(23-21-5
    4)37-10-13-41(47(29-37)64
    -38-11-14-43-35(28-38)16-
    19-50-43)48(57)52-65(60,6
    1)39-12-15-44(45(30-39)56
    (58)59)51-31-33-17-25-62-
    26-18-33/h3-16,19,28-30,3
    3,50-51H,17-18,20-27,31-3
    2H2,1-2H3,(H,52,57);
    OEPSXIVYHBPSCA-UHFFFAOYSA-N    		 CN(C)CCOc1cccc(c1CN2CCN(CC2)c3ccc(c(c3)O
    c4ccc5c(c4)cc[nH]5)C(=O)NS(=O)(=O)c6ccc(
    c(c6)[N+](=O)[O-])NCC7CCOCC7)c8ccc(cc8)C
    l; CN(C)CCOc1cccc(c1CN2CCN(CC2)c3ccc(C(=
    O)N[S](=O)(=O)c4ccc(NCC5CCOCC5)c(c4)[N+]
    ([O-])=O)c(Oc6ccc7[nH]ccc7c6)c3)c8ccc(Cl
    )cc8; Clc1ccc(cc1)c2cccc(OCCN(C)C)c2CN8C
    CN(c5ccc(c(Oc4cc3ccnc3cc4)c5)C(=O)NS(=O)
    (=O)c7ccc(NCC6CCOCC6)c([N+]([O-])=O)c7)C
    C8    		 4-[4-({4'-chloro-3-[2-(dimethylamino)ethoxy]biphenyl-2-yl}methyl)piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-({3-nitro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sulfonyl)benzamide
    2340 1Y2
    ZINC000039928053    		 0 C8 H13 F2 N O2 InChI=1S/C8H13F2NO2/c9-8(
    10)3-1-5(2-4-8)6(11)7(12)
    13/h5-6H,1-4,11H2,(H,12,1
    3)/t6-/m0/s1;
    HOACGGSRPGHQFC-LURJTMIESA-N    		 N[C@@H](C1CCC(F)(F)CC1)C(O)=O; FC1(F)CCC
    (C(C(=O)O)N)CC1; C1CC(CCC1[C@@H](C(=O)O)
    N)(F)F; C1CC(CCC1C(C(=O)O)N)(F)F; N[CH](
    C1CCC(F)(F)CC1)C(O)=O    		 (2S)-amino(4,4-difluorocyclohexyl)ethanoic acid
    2341 1Y3
    ZINC000098208055    		 0 C10 H18 N2 O3 InChI=1S/C10H18N2O3/c1-2-
    15-8-3-7-4-11-9(10(13)14)
    6-12(7)5-8/h7-9,11H,2-6H2
    ,1H3,(H,13,14)/t7-,8-,9+/
    m1/s1;
    RUIXSDBBRZPFFB-HLTSFMKQSA-N    		 CCO[CH]1C[CH]2CN[CH](CN2C1)C(O)=O; O=C(O
    )C1NCC2N(C1)CC(OCC)C2; CCO[C@@H]1C[C@@H]
    2CN[C@@H](CN2C1)C(O)=O; CCOC1CC2CNC(CN2C
    1)C(=O)O; CCO[C@@H]1C[C@@H]2CN[C@@H](CN2
    C1)C(=O)O    		 (3S,7R,8aR)-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
    2342 1Y4 0 C8 H14 N2 O2 InChI=1S/C8H14N2O2/c11-8(
    12)7-5-10-3-1-2-6(10)4-9-
    7/h6-7,9H,1-5H2,(H,11,12)
    /t6-,7+/m1/s1;
    VDGQKDZKZYPHSX-RQJHMYQMSA-N    		 C1C[C@@H]2CN[C@@H](CN2C1)C(=O)O; O=C(O)C
    2NCC1N(CCC1)C2; C1CC2CNC(CN2C1)C(=O)O; O
    C(=O)[CH]1CN2CCC[CH]2CN1; OC(=O)[C@@H]1C
    N2CCC[C@@H]2CN1    		 (3S,8aR)-octahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
    2343 1Y5
    CHEMBL289966
    ZINC000003861296    		 2 C10 H13 N InChI=1S/C10H13N/c11-10-7
    -3-5-8-4-1-2-6-9(8)10/h1-
    2,4,6,10H,3,5,7,11H2/t10-
    /m1/s1;
    JRZGPXSSNPTNMA-SNVBAGLBSA-N    		 c1ccc2c(c1)CCC[C@H]2N; c1ccc2c(c1)CCCC2N
    ; N[CH]1CCCc2ccccc12; N[C@@H]1CCCc2ccccc
    12    		 (1R)-1,2,3,4-tetrahydronaphthalen-1-amine
    2344 1Y6
    CHEMBL316860
    ZINC000000159828    		 3 C7 H5 F O2 InChI=1S/C7H5FO2/c8-6-3-1
    -5(2-4-6)7(9)10/h1-4H,(H,
    9,10);
    BBYDXOIZLAWGSL-UHFFFAOYSA-N    		 Fc1ccc(C(=O)O)cc1; c1cc(ccc1C(=O)O)F; OC
    (=O)c1ccc(F)cc1    		 4-fluorobenzoic acid
    2345 1Y7
    ZINC000098208056    		 1 C7 H17 O10 P InChI=1S/C7H17O10P/c8-1-3
    (9)5(11)7(13)6(12)4(10)2-
    17-18(14,15)16/h3-13H,1-2
    H2,(H2,14,15,16)/t3-,4+,5
    +,6+,7-/m0/s1;
    RCCDYOCQCITNBH-CJZRUXIPSA-N    		 C(C(C(C(C(C(COP(=O)(O)O)O)O)O)O)O)O; O=P
    (OCC(O)C(O)C(O)C(O)C(O)CO)(O)O; OC[CH](O
    )[CH](O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)
    =O; OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[
    C@H](O)CO[P](O)(O)=O; C([C@@H]([C@H]([C@
    @H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O)
    O    		 (2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptyl dihydrogen phosphate
    2346 1Y8 5 C5 H14 As O InChI=1S/C5H15AsO/c1-6(2,
    3)4-5-7/h6-7H,4-5H2,1-3H3;
    CIHXLIBMYUSRLN-UHFFFAOYSA-N    		 OCC[As](C)(C)C; C[As](C)(C)CCO 2-(trimethyl-lambda~5~-arsanyl)ethanol
    2347 1Y9
    ZINC000095920993    		 4 C12 H18 O3 InChI=1S/C12H18O3/c1-9(2)
    3-4-12(8-14)6-10(7-13)5-1
    1(12)15/h3,6,8,11,13,15H,
    4-5,7H2,1-2H3/t11-,12-/m0
    /s1;
    WFKBKCXWCUVGHP-RYUDHWBXSA-N    		 O=CC1(C=C(CC1O)CO)C\C=C(/C)C; CC(C)=CC[C
    ]1(C=O)C=C(CO)C[CH]1O; CC(=CC[C@]1(C=C(C
    [C@@H]1O)CO)C=O)C; CC(=CCC1(C=C(CC1O)CO)
    C=O)C; CC(C)=CC[C@@]1(C=O)C=C(CO)C[C@@H]
    1O    		 vibralactone, bound form;
    (1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-en-1-yl)cyclopent-2-ene-1-carbaldehyde
    2348 1YA 7 C20 H23 N7 O7 InChI=1S/C20H23N7O7/c21-2
    0-25-16-15(18(32)26-20)23
    -11(7-22-16)8-27(9-28)12-
    3-1-10(2-4-12)17(31)24-13
    (19(33)34)5-6-14(29)30/h1
    -4,9,11,13,23H,5-8H2,(H,2
    4,31)(H,29,30)(H,33,34)(H
    4,21,22,25,26,32)/t11-,13
    -/m0/s1;
    AUFGTPPARQZWDO-AAEUAGOBSA-N    		 c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(
    C[C@@H]2CNC3=C(N2)C(=O)NC(=N3)N)C=O; NC1
    =NC2=C(N[CH](CN2)CN(C=O)c3ccc(cc3)C(=O)N
    [CH](CCC(O)=O)C(O)=O)C(=O)N1; NC1=NC2=C(
    N[C@@H](CN2)CN(C=O)c3ccc(cc3)C(=O)N[C@@H
    ](CCC(O)=O)C(O)=O)C(=O)N1; c1cc(ccc1C(=O
    )NC(CCC(=O)O)C(=O)O)N(CC2CNC3=C(N2)C(=O)
    NC(=N3)N)C=O; O=C(O)C(NC(=O)c1ccc(cc1)N(
    C=O)CC3NC2=C(N=C(N)NC2=O)NC3)CCC(=O)O    		 N-{4-[{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}(formyl)amino]benzoyl}-L-glutamic acid
    2349 1YC
    CHEMBL4435159
    ZINC000205107202    		 4 C20 H24 N10 O13 P2 InChI=1S/C20H24N10O13P2/c
    21-14-8-15(24-3-23-14)29(
    4-25-8)18-12-10(31)6(40-1
    8)1-38-45(36,37)43-13-11(
    32)7(2-39-44(34,35)42-12)
    41-19(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;
    BQZWXNITEWDGCM-INFSMZHSSA-N    		 O=C7NC(=Nc1c7ncn1C5OC6COP(=O)(O)OC4C(O)C
    (OC4n2c3ncnc(N)c3nc2)COP(=O)(O)OC5C6O)N;
    c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C
    @H](O3)COP(=O)(O[C@@H]5[C@@H]([C@@H](COP
    (=O)(O4)O)O[C@H]5n6cnc7c6N=C(NC7=O)N)O)O
    )O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H
    ]4CO[P](O)(=O)O[C@@H]5[C@H](O)[C@@H](CO[
    P](O)(=O)O[C@@H]3[C@@H]4O)O[C@H]5n6cnc7c
    (N)ncnc67; c1nc(c2c(n1)n(cn2)C3C4C(C(O3)
    COP(=O)(OC5C(C(COP(=O)(O4)O)OC5n6cnc7c6N
    =C(NC7=O)N)O)O)O)N; NC1=Nc2n(cnc2C(=O)N1
    )[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH
    ](CO[P](O)(=O)O[CH]3[CH]4O)O[CH]5n6cnc7c
    (N)ncnc67
    2350 1YD
    ZINC000098208057    		 4 C20 H24 N10 O13 P2 InChI=1S/C20H24N10O13P2/c
    21-14-8-15(24-3-23-14)29(
    4-25-8)18-10(31)12-6(40-1
    8)1-38-45(36,37)43-13-7(2
    -39-44(34,35)42-12)41-19(
    11(13)32)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+/m0/s1;
    RFCBNSCSPXMEBK-OIFWLNRKSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5
    C(COP(=O)(O4)O)OC(C5O)n6cnc7c6N=C(NC7=O)
    N)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](CO
    P(=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6N=C(N
    C7=O)N)O)O)N; NC1=Nc2n(cnc2C(=O)N1)[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]4[C@H]3O)
    n6cnc7c(N)ncnc67; O=C7NC(=Nc1c7ncn1C6OC5
    COP(=O)(O)OC4C(OC(n2c3ncnc(N)c3nc2)C4O)C
    OP(=O)(OC5C6O)O)N; NC1=Nc2n(cnc2C(=O)N1)
    [CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH]
    (O[CH]5CO[P](O)(=O)O[CH]4[CH]3O)n6cnc7c(
    N)ncnc67
    2351 1YE
    CHEMBL71263
    DB06235
    ZINC000003777432    		 17 C17 H14 O4 InChI=1S/C17H14O4/c1-9-6-
    7-13-15(20)12-5-3-4-11(8-
    14(18)19)17(12)21-16(13)1
    0(9)2/h3-7H,8H2,1-2H3,(H,
    18,19);
    XGOYIMQSIKSOBS-UHFFFAOYSA-N    		 Cc1ccc2C(=O)c3cccc(CC(O)=O)c3Oc2c1C; O=C
    (O)Cc3cccc1c3Oc2c(C1=O)ccc(c2C)C; Cc1ccc
    2c(c1C)Oc3c(cccc3C2=O)CC(=O)O    		 (5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid
    2352 1YF
    ZINC000098208061    		 1 C17 H27 N3 O15 P2 InChI=1S/C17H27N3O15P2/c1
    -7-4-20(17(26)19-15(7)25)
    11-3-9(22)10(33-11)5-31-3
    6(27,28)35-37(29,30)34-16
    -14(24)12(18-6-21)13(23)8
    (2)32-16/h4,6,8-14,16,22-
    24H,3,5H2,1-2H3,(H,18,21)
    (H,27,28)(H,29,30)(H,19,2
    5,26)/t8-,9+,10-,11-,12+,
    13-,14-,16-/m1/s1;
    XDTNOGIJZRWAPO-ADAYKIPUSA-N    		 O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP
    (=O)(OC3OC(C(O)C(NC=O)C3O)C)O)O)C; C[C@@
    H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)
    OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C
    (C(=O)NC3=O)C)O)O)NC=O)O; C[C@H]1O[C@H](
    O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C
    @@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H]
    (NC=O)[C@@H]1O; CC1C(C(C(C(O1)OP(=O)(O)O
    P(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O
    )O)NC=O)O; C[CH]1O[CH](O[P](O)(=O)O[P](O
    )(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)N
    C3=O)[CH](O)[CH](NC=O)[CH]1O    		 [(2R,3R,4S,5S,6R)-4-formamido-6-methyl-3,5-bis(oxidanyl)oxan-2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
    2353 1YG
    CHEMBL2112653
    ZINC000013490945    		 1 C20 H23 N3 O2 S2 InChI=1S/C20H23N3O2S2/c1-
    13(14-8-6-5-7-9-14)18(24)
    23-19-22-11-17(27-19)26-1
    2-16-21-10-15(25-16)20(2,
    3)4/h5-11,13H,12H2,1-4H3,
    (H,22,23,24)/t13-/m0/s1;
    FIZSPBCJAWUURL-ZDUSSCGKSA-N    		 C[CH](C(=O)Nc1sc(SCc2oc(cn2)C(C)(C)C)cn1
    )c3ccccc3; C[C@@H](c1ccccc1)C(=O)Nc2ncc(
    s2)SCc3ncc(o3)C(C)(C)C; O=C(Nc2ncc(SCc1n
    cc(o1)C(C)(C)C)s2)C(c3ccccc3)C; C[C@H](C
    (=O)Nc1sc(SCc2oc(cn2)C(C)(C)C)cn1)c3cccc
    c3; CC(c1ccccc1)C(=O)Nc2ncc(s2)SCc3ncc(o
    3)C(C)(C)C    		 (2S)-N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-phenylpropanamide
    2354 1YH
    CHEMBL2365533
    ZINC000095594116    		 2 C29 H43 N5 O4 InChI=1S/C29H43N5O4/c1-19
    (30-2)27(35)32-26(20-9-4-
    3-5-10-20)29(37)34-17-21-
    11-8-15-33(21)18-24(34)28
    (36)31-23-14-16-38-25-13-
    7-6-12-22(23)25/h6-7,12-1
    3,19-21,23-24,26,30H,3-5,
    8-11,14-18H2,1-2H3,(H,31,
    36)(H,32,35)/t19-,21+,23+
    ,24-,26-/m0/s1;
    GIAUJOMDUOPYLU-XFCBJTKFSA-N    		 O=C(NC(C(=O)N2CC1N(CCC1)CC2C(=O)NC3c4c(O
    CC3)cccc4)C5CCCCC5)C(NC)C; CN[CH](C)C(=O
    )N[CH](C1CCCCC1)C(=O)N2C[CH]3CCCN3C[CH]2
    C(=O)N[CH]4CCOc5ccccc45; CC(C(=O)NC(C1CC
    CCC1)C(=O)N2CC3CCCN3CC2C(=O)NC4CCOc5c4cc
    cc5)NC; C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(
    =O)N2C[C@H]3CCCN3C[C@H]2C(=O)N[C@@H]4CCO
    c5c4cccc5)NC; CN[C@@H](C)C(=O)N[C@@H](C1
    CCCCC1)C(=O)N2C[C@H]3CCCN3C[C@H]2C(=O)N[
    C@@H]4CCOc5ccccc45    		 (3S,8aR)-N-((R)-chroman-4-yl)-2-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
    2355 1YI
    CHEMBL4074614    		 1 C32 H47 N3 O6 S InChI=1S/C32H47N3O6S/c1-2
    0-10-15-23(29-27(38)26(37
    )28(39)30(41-29)42-6)19-2
    4(20)18-22-13-11-21(12-14
    -22)8-7-9-25(36)34-32(2,3
    )31(40)33-16-17-35(4)5/h1
    0-15,19,26-30,37-39H,7-9,
    16-18H2,1-6H3,(H,33,40)(H
    ,34,36)/t26-,27-,28+,29+,
    30-/m1/s1;
    BNPZTRDIESRGTC-IXYVTWBDSA-N    		 CS[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O
    )c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)N
    CCN(C)C)cc3)c2; Cc1ccc(cc1Cc2ccc(cc2)CCC
    C(=O)NC(C)(C)C(=O)NCCN(C)C)C3C(C(C(C(O3)
    SC)O)O)O; Cc1ccc(cc1Cc2ccc(cc2)CCCC(=O)N
    C(C)(C)C(=O)NCCN(C)C)[C@H]3[C@@H]([C@H](
    [C@@H]([C@H](O3)SC)O)O)O; CS[CH]1O[CH]([
    CH](O)[CH](O)[CH]1O)c2ccc(C)c(Cc3ccc(CCC
    C(=O)NC(C)(C)C(=O)NCCN(C)C)cc3)c2    		 N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide;
    LX2761
    2356 1YJ
    CHEMBL2074655
    ZINC000004228235    		 9 C19 H23 N7 O6 InChI=1S/C19H23N7O6/c20-1
    9-25-15-14(17(30)26-19)23
    -11(8-22-15)7-21-10-3-1-9
    (2-4-10)16(29)24-12(18(31
    )32)5-6-13(27)28/h1-4,11-
    12,21,23H,5-8H2,(H,24,29)
    (H,27,28)(H,31,32)(H4,20,
    22,25,26,30)/t11-,12+/m1/
    s1;
    MSTNYGQPCMXVAQ-NEPJUHHUSA-N    		 c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC
    [C@@H]2CNC3=C(N2)C(=O)NC(=N3)N; NC1=NC2=
    C(N[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)
    C(O)=O)CN2)C(=O)N1; c1cc(ccc1C(=O)NC(CCC
    (=O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N
    ; NC1=NC2=C(N[C@H](CNc3ccc(cc3)C(=O)N[C@
    @H](CCC(O)=O)C(O)=O)CN2)C(=O)N1; O=C(O)C
    (NC(=O)c1ccc(cc1)NCC3NC2=C(N=C(N)NC2=O)N
    C3)CCC(=O)O    		 N-[4-({[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid
    2357 1YK
    CHEMBL24686    		 2 C29 H34 O9 InChI=1S/C29H34O9/c1-25(2
    )9-8-22(30)27(4)28(25,32)
    11-10-26(3)29(27,33)15-17
    -19(38-26)14-18(37-24(17)
    31)16-12-20(34-5)23(36-7)
    21(13-16)35-6/h8-9,12-14,
    32-33H,10-11,15H2,1-7H3/t
    26-,27+,28-,29-/m1/s1;
    PBXNNDFKPQPJBB-VJLHXPKFSA-N    		 COc1cc(cc(OC)c1OC)C2=CC3=C(C[C@@]4(O)[C@
    @](C)(CC[C@@]5(O)C(C)(C)C=CC(=O)[C@]45C)
    O3)C(=O)O2; O=C4OC(c1cc(OC)c(OC)c(OC)c1)
    =CC=5OC3(C(O)(C2(C(=O)C=CC(C2(O)CC3)(C)C
    )C)CC4=5)C; C[C@@]12CC[C@@]3([C@@]([C@]1
    (CC4=C(O2)C=C(OC4=O)c5cc(c(c(c5)OC)OC)OC
    )O)(C(=O)C=CC3(C)C)C)O; CC1(C=CC(=O)C2(C
    1(CCC3(C2(CC4=C(O3)C=C(OC4=O)c5cc(c(c(c5
    )OC)OC)OC)O)C)O)C)C; COc1cc(cc(OC)c1OC)C
    2=CC3=C(C[C]4(O)[C](C)(CC[C]5(O)C(C)(C)C
    =CC(=O)[C]45C)O3)C(=O)O2    		 territrem B;
    (4aR,6aR,12aS,12bS)-4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4a,6,6a,12,12a,12b-hexahydro-4H, 11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione
    2358 1YL
    CHEMBL227075
    ZINC000002585546    		 2 C18 H14 O3 InChI=1S/C18H14O3/c1-9-4-
    3-5-12-11(9)6-7-13-15(12)
    17(20)16(19)14-10(2)8-21-
    18(13)14/h3-7,10H,8H2,1-2
    H3/t10-/m0/s1;
    HARGZZNYNSYSGJ-JTQLQIEISA-N    		 C[C@H]1COC2=C1C(=O)C(=O)c3c2ccc4c(C)cccc
    34; C[CH]1COC2=C1C(=O)C(=O)c3c2ccc4c(C)c
    ccc34; O=C2c3c(C=1OCC(C=1C2=O)C)ccc4c(cc
    cc34)C; Cc1cccc2c1ccc3c2C(=O)C(=O)C4=C3O
    C[C@@H]4C; Cc1cccc2c1ccc3c2C(=O)C(=O)C4=
    C3OCC4C    		 Dihydrotanshinone I;
    (1R)-1,6-dimethyl-1,2-dihydrophenanthro[1,2-b]furan-10,11-dione
    2359 1YM
    CHEMBL3235085
    ZINC000095921248    		 1 C18 H14 F3 N5 O3 S InChI=1S/C18H14F3N5O3S/c1
    -2-23-17(29)26-14-4-11(15
    -25-13(8-30-15)18(19,20)2
    1)12(7-24-14)9-3-10(16(27
    )28)6-22-5-9/h3-8H,2H2,1H
    3,(H,27,28)(H2,23,24,26,2
    9);
    GLNFAHNABSNEAM-UHFFFAOYSA-N    		 O=C(O)c3cc(c1cnc(NC(=O)NCC)cc1c2nc(cs2)C
    (F)(F)F)cnc3; CCNC(=O)Nc1cc(c2scc(n2)C(F
    )(F)F)c(cn1)c3cncc(c3)C(O)=O; CCNC(=O)Nc
    1cc(c(cn1)c2cc(cnc2)C(=O)O)c3nc(cs3)C(F)
    (F)F    		 6'-[(ethylcarbamoyl)amino]-4'-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridine-5-carboxylic acid
    2360 1YN
    CHEMBL1835951
    ZINC000004097343    		 11 C35 H38 Cl2 N8 O4 InChI=1S/C35H38Cl2N8O4/c1
    -3-25(2)45-34(46)44(24-40
    -45)29-7-5-27(6-8-29)41-1
    4-16-42(17-15-41)28-9-11-
    30(12-10-28)47-19-31-20-4
    8-35(49-31,21-43-23-38-22
    -39-43)32-13-4-26(36)18-3
    3(32)37/h4-13,18,22-25,31
    H,3,14-17,19-21H2,1-2H3/t
    25-,31+,35+/m1/s1;
    VHVPQPYKVGDNFY-DFMJLFEVSA-N    		 CC[C@@H](C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(C
    C3)c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(O5)c7
    ccc(Cl)cc7Cl)cc4; CC[C@@H](C)N1C(=O)N(C=
    N1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OC[C@H]
    5CO[C@](O5)(Cn6cncn6)c7ccc(cc7Cl)Cl; CC[
    CH](C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4
    ccc(OC[CH]5CO[C](Cn6cncn6)(O5)c7ccc(Cl)c
    c7Cl)cc4; CCC(C)N1C(=O)N(C=N1)c2ccc(cc2)
    N3CCN(CC3)c4ccc(cc4)OCC5COC(O5)(Cn6cncn6
    )c7ccc(cc7Cl)Cl; O=C1N(N=CN1c2ccc(cc2)N7
    CCN(c6ccc(OCC3OC(OC3)(c4ccc(Cl)cc4Cl)Cn5
    ncnc5)cc6)CC7)C(C)CC    		 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one;
    Itraconazole
    2361 1YO
    CHEMBL1333252
    ZINC000000145819    		 2 C10 H12 N4 S InChI=1S/C10H12N4S/c1-8-4
    -2-3-5-9(8)6-15-10-13-12-
    7-14(10)11/h2-5,7H,6,11H2
    ,1H3;
    UVAUEHMNFBWZNL-UHFFFAOYSA-N    		 S(c1nncn1N)Cc2ccccc2C; Cc1ccccc1CSc2nncn
    2N    		 3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine
    2362 1YP
    CHEMBL3235089
    ZINC000095921249    		 1 C19 H14 F3 N7 O3 S InChI=1S/C19H14F3N7O3S/c1
    -2-24-17(30)27-14-4-11(16
    -26-13(8-33-16)19(20,21)2
    2)12(7-25-14)9-3-10(6-23-
    5-9)15-28-29-18(31)32-15/
    h3-8H,2H2,1H3,(H,29,31)(H
    2,24,25,27,30);
    VIHKUWHFUWMXKJ-UHFFFAOYSA-N    		 CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2)C3=NNC(=O)
    O3)c4nc(cs4)C(F)(F)F; CCNC(=O)Nc1cc(c2sc
    c(n2)C(F)(F)F)c(cn1)c3cncc(c3)C4=NNC(=O)
    O4; O=C1OC(=NN1)c4cc(c2cnc(NC(=O)NCC)cc2
    c3nc(cs3)C(F)(F)F)cnc4    		 1-ethyl-3-{5'-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridin-6-yl}urea
    2363 1YQ
    CHEMBL1923489
    ZINC000073196584    		 1 C21 H16 Cl N3 O4 InChI=1S/C21H16ClN3O4/c22
    -16-6-7-18(29-17-5-1-3-15
    (13-17)4-2-9-23)19(14-16)
    28-12-11-25-10-8-20(26)24
    -21(25)27/h1-8,10,13-14H,
    11-12H2,(H,24,26,27)/b4-2
    +;
    AXHHDHSEUVTPBV-DUXPYHPUSA-N    		 Clc1ccc(Oc2cccc(\C=C\C#N)c2)c(OCCN3C=CC(
    =O)NC3=O)c1; c1cc(cc(c1)Oc2ccc(cc2OCCN3C
    =CC(=O)NC3=O)Cl)C=CC#N; N#C\C=C\c3cc(Oc2
    ccc(Cl)cc2OCCN1C=CC(=O)NC1=O)ccc3; c1cc(
    cc(c1)Oc2ccc(cc2OCCN3C=CC(=O)NC3=O)Cl)/C
    =C/C#N; Clc1ccc(Oc2cccc(C=CC#N)c2)c(OCCN
    3C=CC(=O)NC3=O)c1    		 (2E)-3-(3-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile;
    (E)-3-(3-bromo-5-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile
    2364 1YR
    ZINC000095920677    		 1 C21 H15 Br Cl N3 O4 InChI=1S/C21H15BrClN3O4/c
    22-15-10-14(2-1-6-24)11-1
    7(12-15)30-18-4-3-16(23)1
    3-19(18)29-9-8-26-7-5-20(
    27)25-21(26)28/h1-5,7,10-
    13H,8-9H2,(H,25,27,28)/b2
    -1+;
    CDXBVRNWNVMMGU-OWOJBTEDSA-N    		 Clc1ccc(Oc2cc(Br)cc(C=CC#N)c2)c(OCCN3C=C
    C(=O)NC3=O)c1; c1cc(c(cc1Cl)OCCN2C=CC(=O
    )NC2=O)Oc3cc(cc(c3)Br)C=CC#N; c1cc(c(cc1
    Cl)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Br)/C=
    C/C#N; Clc1ccc(Oc2cc(Br)cc(/C=C/C#N)c2)c
    (OCCN3C=CC(=O)NC3=O)c1; N#C\C=C\c3cc(Oc2
    ccc(Cl)cc2OCCN1C=CC(=O)NC1=O)cc(Br)c3    		 (2E)-3-(3-bromo-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile;
    (E)-3-(3-bromo-5-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile
    2365 1YS
    CHEMBL2425608
    ZINC000059049519    		 3 C26 H31 F7 N2 O3 S InChI=1S/C26H31F7N2O3S/c1
    -24(2,3)17-6-4-5-14(8-17)
    11-35-19-13-39(37)12-16(2
    2(19)36)7-15-9-18(27)21(3
    4)20(10-15)38-23(25(28,29
    )30)26(31,32)33/h4-6,8-10
    ,16,19,22-23,35-36H,7,11-
    13,34H2,1-3H3/t16-,19+,22
    +,39-/m1/s1;
    SVZBUJIOBQPGEC-UDLQCLCKSA-N    		 O=S2CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc3
    cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3; CC(C
    )(C)c1cccc(CN[CH]2C[S](=O)C[CH](Cc3cc(F)
    c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[CH]2O)c1;
    CC(C)(C)c1cccc(c1)CNC2CS(=O)CC(C2O)Cc3c
    c(c(c(c3)F)N)OC(C(F)(F)F)C(F)(F)F; CC(C)
    (C)c1cccc(c1)CN[C@H]2C[S@](=O)C[C@H]([C@
    @H]2O)Cc3cc(c(c(c3)F)N)OC(C(F)(F)F)C(F)(
    F)F; CC(C)(C)c1cccc(CN[C@H]2C[S@](=O)C[C
    @@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)
    c3)[C@@H]2O)c1    		 (1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide
    2366 1YT
    CHEMBL2425612
    ZINC000113540853    		 3 C27 H36 F4 N2 O4 S InChI=1S/C27H36F4N2O4S/c1
    -26(2,3)19-7-5-6-16(9-19)
    12-33-21-15-38(35)14-18(2
    5(21)34)8-17-10-20(28)24(
    32)22(11-17)37-23(13-36-4
    )27(29,30)31/h5-7,9-11,18
    ,21,23,25,33-34H,8,12-15,
    32H2,1-4H3/t18-,21+,23-,2
    5+,38-/m1/s1;
    FIUDDEQHPBHZBI-XPLIUGCLSA-N    		 COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H]
    (NCc3cccc(c3)C(C)(C)C)[C@H]2O)cc(F)c1N)C
    (F)(F)F; CC(C)(C)c1cccc(c1)CNC2CS(=O)CC(
    C2O)Cc3cc(c(c(c3)F)N)OC(COC)C(F)(F)F; CO
    C[CH](Oc1cc(C[CH]2C[S](=O)C[CH](NCc3cccc
    (c3)C(C)(C)C)[CH]2O)cc(F)c1N)C(F)(F)F; C
    C(C)(C)c1cccc(c1)CN[C@H]2C[S@](=O)C[C@H]
    ([C@@H]2O)Cc3cc(c(c(c3)F)N)O[C@H](COC)C(
    F)(F)F; O=S2CC(C(O)C(NCc1cccc(c1)C(C)(C)
    C)C2)Cc3cc(F)c(N)c(OC(C(F)(F)F)COC)c3    		 (1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide
    2367 1YU
    CHEMBL2425609
    ZINC000059049521    		 3 C26 H31 F7 N2 O3 S InChI=1S/C26H31F7N2O3S/c1
    -24(2,3)17-6-4-5-14(8-17)
    11-35-19-13-39(37)12-16(2
    2(19)36)7-15-9-18(27)21(3
    4)20(10-15)38-23(25(28,29
    )30)26(31,32)33/h4-6,8-10
    ,16,19,22-23,35-36H,7,11-
    13,34H2,1-3H3/t16-,19+,22
    +,39+/m1/s1;
    SVZBUJIOBQPGEC-DAMLKHMOSA-N    		 CC(C)(C)c1cccc(CN[C@H]2C[S@@](=O)C[C@@H]
    (Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[
    C@@H]2O)c1; O=S2CC(C(O)C(NCc1cccc(c1)C(C
    )(C)C)C2)Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(
    F)F)c3; CC(C)(C)c1cccc(CN[CH]2C[S](=O)C[
    CH](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c
    3)[CH]2O)c1; CC(C)(C)c1cccc(c1)CNC2CS(=O
    )CC(C2O)Cc3cc(c(c(c3)F)N)OC(C(F)(F)F)C(F
    )(F)F; CC(C)(C)c1cccc(c1)CN[C@H]2C[S@@](
    =O)C[C@H]([C@@H]2O)Cc3cc(c(c(c3)F)N)OC(C
    (F)(F)F)C(F)(F)F    		 (1S,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide
    2368 1YV
    ZINC000013473523    		 3 C19 H22 N2 O2 S InChI=1S/C19H22N2O2S/c1-1
    4(2)24(22,23)21-13-15(3)1
    7-8-10-19(11-9-17)18-6-4-
    16(12-20)5-7-18/h4-11,14-
    15,21H,13H2,1-3H3/t15-/m0
    /s1;
    HOQAVGZLYRYHSO-HNNXBMFYSA-N    		 C[C@@H](CNS(=O)(=O)C(C)C)c1ccc(cc1)c2ccc
    (cc2)C#N; N#Cc2ccc(c1ccc(cc1)C(CNS(=O)(=
    O)C(C)C)C)cc2; CC(C)[S](=O)(=O)NC[C@H](C
    )c1ccc(cc1)c2ccc(cc2)C#N; CC(C)S(=O)(=O)
    NCC(C)c1ccc(cc1)c2ccc(cc2)C#N; CC(C)[S](
    =O)(=O)NC[CH](C)c1ccc(cc1)c2ccc(cc2)C#N    		 N-[(2R)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfonamide
    2369 1YW
    CHEMBL3109785
    ZINC000033967816    		 3 C16 H20 F N3 O2 InChI=1S/C16H20FN3O2/c1-1
    1(21)18-10-13-9-15(19-22-
    13)12-4-5-16(14(17)8-12)2
    0-6-2-3-7-20/h4-5,8,13H,2
    -3,6-7,9-10H2,1H3,(H,18,2
    1)/t13-/m0/s1;
    DTWBPWINMUHOOF-ZDUSSCGKSA-N    		 CC(=O)NCC1CC(=NO1)c2ccc(c(c2)F)N3CCCC3;
    CC(=O)NC[C@@H]1CC(=NO1)c2ccc(N3CCCC3)c(F
    )c2; CC(=O)NC[C@@H]1CC(=NO1)c2ccc(c(c2)F
    )N3CCCC3; Fc2c(N1CCCC1)ccc(c2)C3=NOC(C3)
    CNC(=O)C; CC(=O)NC[CH]1CC(=NO1)c2ccc(N3C
    CCC3)c(F)c2    		 N-({(5S)-3-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)acetamide
    2370 1YX
    CHEMBL3109791
    ZINC000095921016    		 3 C19 H27 F N4 O4 S InChI=1S/C19H27FN4O4S/c1-
    12(2)29(26,27)21-10-16-9-
    18(23-28-16)14-4-5-19(17(
    20)8-14)24-7-6-15(11-24)2
    2-13(3)25/h4-5,8,12,15-16
    ,21H,6-7,9-11H2,1-3H3,(H,
    22,25)/t15-,16-/m0/s1;
    XCANXEILGPMNGT-HOTGVXAUSA-N    		 CC(C)S(=O)(=O)NC[C@@H]1CC(=NO1)c2ccc(c(c
    2)F)N3CC[C@@H](C3)NC(=O)C; O=C(NC3CCN(c2
    c(F)cc(C1=NOC(C1)CNS(=O)(=O)C(C)C)cc2)C3
    )C; CC(C)[S](=O)(=O)NC[C@@H]1CC(=NO1)c2c
    cc(N3CC[C@@H](C3)NC(C)=O)c(F)c2; CC(C)S(
    =O)(=O)NCC1CC(=NO1)c2ccc(c(c2)F)N3CCC(C3
    )NC(=O)C; CC(C)[S](=O)(=O)NC[CH]1CC(=NO1
    )c2ccc(N3CC[CH](C3)NC(C)=O)c(F)c2    		 N-[(3S)-1-{2-fluoro-4-[(5S)-5-{[(propan-2-ylsulfonyl)amino]methyl}-4,5-dihydro-1,2-oxazol-3-yl]phenyl}pyrrolidin-3-yl]acetamide
    2371 1YY
    CHEMBL3113979    		 2 C23 H30 F3 N3 O4 S2 InChI=1S/C23H30F3N3O4S2/c
    1-17-16-33-12-11-27(17)14
    -20-15-28(35(31,32)21-4-3
    -13-34-21)9-10-29(20)19-7
    -5-18(6-8-19)22(2,30)23(2
    4,25)26/h3-8,13,17,20,30H
    ,9-12,14-16H2,1-2H3/t17-,
    20-,22+/m0/s1;
    OJTJLEFGCNYTBQ-RBDMOPTHSA-N    		 C[CH]1COCCN1C[CH]2CN(CCN2c3ccc(cc3)[C](C
    )(O)C(F)(F)F)[S](=O)(=O)c4sccc4; CC1COCC
    N1CC2CN(CCN2c3ccc(cc3)C(C)(C(F)(F)F)O)S(
    =O)(=O)c4cccs4; C[C@H]1COCCN1C[C@H]2CN(C
    CN2c3ccc(cc3)[C@](C)(C(F)(F)F)O)S(=O)(=O
    )c4cccs4; C[C@H]1COCCN1C[C@H]2CN(CCN2c3c
    cc(cc3)[C@@](C)(O)C(F)(F)F)[S](=O)(=O)c4
    sccc4; O=S(=O)(N2CC(N(c1ccc(cc1)C(O)(C)C
    (F)(F)F)CC2)CN3C(C)COCC3)c4sccc4    		 (2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol
    2372 1YZ
    ZINC000098208063    		 1 C17 H17 N5 O3 InChI=1S/C17H17N5O3/c1-2-
    25-11-7-6-10-4-3-5-14(12(
    10)8-11)22-9-13(20-17(19)
    24)15(21-22)16(18)23/h3-9
    H,2H2,1H3,(H2,18,23)(H3,1
    9,20,24);
    JGGFBQCPFJAHOH-UHFFFAOYSA-N    		 CCOc1ccc2cccc(c2c1)n3cc(c(n3)C(=O)N)NC(=
    O)N; CCOc1ccc2cccc(n3cc(NC(N)=O)c(n3)C(N
    )=O)c2c1; O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c
    2cc(OCC)cc3    		 4-(carbamoylamino)-1-(7-ethoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
    2373 1Z0
    CHEMBL403929
    ZINC000014954746    		 1 C29 H35 N7 O5 S InChI=1S/C29H35N7O5S/c1-3
    2-21(15-17-7-3-2-4-8-17)2
    7(39)36-14-6-10-22(36)25(
    38)34-20(9-5-13-33-29(30)
    31)24(37)26-35-19-12-11-1
    8(28(40)41)16-23(19)42-26
    /h2-4,7-8,11-12,16,20-22,
    32H,5-6,9-10,13-15H2,1H3,
    (H,34,38)(H,40,41)(H4,30,
    31,33)/t20-,21+,22-/m0/s1;
    XNPQCHOSZVJBHP-BDTNDASRSA-N    		 [H]/N=C(\N)/NCCC[C@@H](C(=O)c1nc2ccc(cc2
    s1)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](
    Cc4ccccc4)NC; CNC(Cc1ccccc1)C(=O)N2CCCC2
    C(=O)NC(CCCNC(=N)N)C(=O)c3nc4ccc(cc4s3)C
    (=O)O; CN[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C
    (=O)N[CH](CCCNC(N)=N)C(=O)c3sc4cc(ccc4n3
    )C(O)=O; CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@
    H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)c3sc4cc(
    ccc4n3)C(O)=O; O=C(N1CCCC1C(=O)NC(C(=O)c
    2nc3ccc(cc3s2)C(=O)O)CCCNC(=[N@H])N)C(NC
    )Cc4ccccc4    		 N-methyl-D-phenylalanyl-N-{(1S)-4-carbamimidamido-1-[(6-carboxy-1,3-benzothiazol-2-yl)carbonyl]butyl}-L-prolinamide;
    RWJ-51438
    2374 1Z1
    ZINC000098208064    		 1 C32 H57 N7 O6 S2 InChI=1S/C32H57N7O6S2/c1-
    8-23(4)21-35-29(41)20-28(
    40)26(18-22(2)3)37-30(42)
    25(16-12-13-17-34-32(46)3
    3-5)36-31(43)27(38-47(44,
    45)39(6)7)19-24-14-10-9-1
    1-15-24/h9-11,14-15,22-23
    ,25-28,38,40H,8,12-13,16-
    21H2,1-7H3,(H,35,41)(H,36
    ,43)(H,37,42)(H2,33,34,46
    )/t23-,25-,26-,27-,28-/m0
    /s1;
    GBPRCFWBWHGSJH-BLVAWXTGSA-N    		 CCC(C)CNC(=O)CC(C(CC(C)C)NC(=O)C(CCCCNC(
    =S)NC)NC(=O)C(Cc1ccccc1)NS(=O)(=O)N(C)C)
    O; CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)
    C)NC(=O)[C@H](CCCCNC(=S)NC)NC(=O)[C@H](C
    c1ccccc1)N[S](=O)(=O)N(C)C; CC[C@H](C)CN
    C(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC
    CCNC(=S)NC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(
    =O)N(C)C)O; CC[CH](C)CNC(=O)C[CH](O)[CH]
    (CC(C)C)NC(=O)[CH](CCCCNC(=S)NC)NC(=O)[C
    H](Cc1ccccc1)N[S](=O)(=O)N(C)C; O=C(NCC(
    C)CC)CC(O)C(NC(=O)C(NC(=O)C(NS(=O)(=O)N(
    C)C)Cc1ccccc1)CCCCNC(=S)NC)CC(C)C    		 N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(1S,2S)-2-hydroxy-4-{[(2S)-2-methylbutyl]amino}-1-(2-methylpropyl)-4-oxobutyl]-N~6~-(methylcarbamothioyl)-L-lysinamide
    2375 1Z6
    ZINC000098208065    		 1 C10 H9 F N2 InChI=1S/C10H9FN2/c1-7-10
    (6-12-13-7)8-2-4-9(11)5-3
    -8/h2-6H,1H3,(H,12,13);
    XUVCYVPANABQRL-UHFFFAOYSA-N    		 Fc2ccc(c1cnnc1C)cc2; Cc1c(c[nH]n1)c2ccc(
    cc2)F; Cc1n[nH]cc1c2ccc(F)cc2    		 4-(4-fluorophenyl)-3-methyl-1H-pyrazole
    2376 1Z7
    ZINC000026501079    		 1 C30 H50 N3 O8 P InChI=1S/C30H50N3O8P/c1-1
    8(2)15-24(34)31-26(20(5)6
    )29(36)33-27(21(7)8)28(35
    )32-25(16-19(3)4)42(38,39
    )41-23(30(37)40-9)17-22-1
    3-11-10-12-14-22/h10-14,1
    8-21,23,25-27H,15-17H2,1-
    9H3,(H,31,34)(H,32,35)(H,
    33,36)(H,38,39)/t23-,25+,
    26-,27-/m0/s1;
    ZZHDLOZXEAHENM-KMQNXVAFSA-N    		 CC(C)C[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H
    ](C(C)C)NC(=O)CC(C)C)[P@@](=O)(O)O[C@@H]
    (Cc1ccccc1)C(=O)OC; O=C(NC(C(=O)NC(C(=O)
    NC(CC(C)C)P(=O)(OC(C(=O)OC)Cc1ccccc1)O)C
    (C)C)C(C)C)CC(C)C; COC(=O)[C@H](Cc1ccccc
    1)O[P](O)(=O)[C@H](CC(C)C)NC(=O)[C@@H](N
    C(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C; CC
    (C)CC(NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)
    CC(C)C)P(=O)(O)OC(Cc1ccccc1)C(=O)OC; COC
    (=O)[CH](Cc1ccccc1)O[P](O)(=O)[CH](CC(C)
    C)NC(=O)[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C
    )C)C(C)C    		 N-(3-methylbutanoyl)-L-valyl-N-{(1S)-1-[(R)-[(1R)-1-benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methylbutyl}-L- valinamide;
    IVA-VAL-VAL-LP(0)FOMe
    2377 1Z8
    ZINC000000108681    		 1 C10 H7 F3 N2 InChI=1S/C10H7F3N2/c11-10
    (12,13)9-8(6-14-15-9)7-4-
    2-1-3-5-7/h1-6H,(H,14,15);
    WXEWNBPXLKAGHA-UHFFFAOYSA-N    		 FC(F)(F)c2nncc2c1ccccc1; FC(F)(F)c1n[nH]
    cc1c2ccccc2; c1ccc(cc1)c2c[nH]nc2C(F)(F)
    F    		 4-phenyl-3-(trifluoromethyl)-1H-pyrazole
    2378 1ZB
    CHEMBL448143
    ZINC000013519194    		 2 C12 H14 N4 O2 InChI=1S/C12H14N4O2/c13-7
    -12(18)16-10(11(17)8-15-1
    4)6-9-4-2-1-3-5-9/h1-5,8,
    10H,6-7,13H2,(H,16,18)/t1
    0-/m0/s1;
    CBOIZHHBFFTMCQ-JTQLQIEISA-N    		 NCC(=O)N[CH](Cc1ccccc1)C(=O)C=[N+]=[N-];
    [N-]=[N+]=C\C(=O)C(NC(=O)CN)Cc1ccccc1;
    NCC(=O)N[C@@H](Cc1ccccc1)C(=O)C=[N+]=[N-
    ]; c1ccc(cc1)CC(C(=O)C=[N+]=[N-])NC(=O)C
    N; c1ccc(cc1)C[C@@H](C(=O)C=[N+]=[N-])NC
    (=O)CN    		 N-[(1S)-1-benzyl-3-diazen-1-iumylidene-2-oxopropyl]glycinamide
    2379 1ZC
    ZINC000098208066    		 1 C10 H9 N3 O3 InChI=1S/C10H9N3O3/c1-15-
    7-4-2-3-6(5-7)9(14)8-10(1
    1)13-16-12-8/h2-5H,1H3,(H
    2,11,13);
    SIOKNPJSYPBGMD-UHFFFAOYSA-N    		 COc1cccc(c1)C(=O)c2c(non2)N; COc1cccc(c1
    )C(=O)c2nonc2N; O=C(c1cccc(OC)c1)c2nonc2
    N    		 (4-azanyl-1,2,5-oxadiazol-3-yl)-(3-methoxyphenyl)methanone
    2380 1ZD 0 C35 H68 N11 O8 InChI=1S/C35H67N11O8/c1-7
    -10-13-23(43-33(53)28(20(
    4)9-3)46-34(54)29(21(5)47
    )42-22(6)48)19-41-25(14-1
    1-8-2)31(51)45-26(16-17-2
    7(36)49)32(52)44-24(30(37
    )50)15-12-18-40-35(38)39/
    h20-21,23-26,28-29,41,47H
    ,7-19H2,1-6H3,(H2,36,49)(
    H2,37,50)(H,42,48)(H,43,5
    3)(H,44,52)(H,45,51)(H,46
    ,54)(H4,38,39,40)/p+1/t20
    -,21+,23-,24-,25-,26-,28-
    ,29-/m0/s1;
    MQPXOVRKKPPKFZ-QYKDHROSSA-O    		 O=C(NC(C(=O)NC(CCCC)CNC(C(=O)NC(C(=O)NC(
    C(=O)N)CCCNC(=[NH2+])\N)CCC(=O)N)CCCC)C(
    C)CC)C(NC(=O)C)C(O)C; CCCCC(CNC(CCCC)C(=
    O)NC(CCC(=O)N)C(=O)NC(CCCNC(=[NH2+])N)C(
    =O)N)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)
    C; CCCC[CH](CN[CH](CCCC)C(=O)N[CH](CCC(N
    )=O)C(=O)N[CH](CCCNC(N)=[NH2+])C(N)=O)NC
    (=O)[CH](NC(=O)[CH](NC(C)=O)[CH](C)O)[CH
    ](C)CC; CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[
    C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH
    2+])C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(
    C)=O)[C@@H](C)O)[C@@H](C)CC; CCCC[C@@H](
    CN[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)N)C(=O
    )N[C@@H](CCCNC(=[NH2+])N)C(=O)N)NC(=O)[C
    @H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)N
    C(=O)C    		 N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide;
    Peptide Inhibitor p2/NC
    2381 1ZG
    ZINC000031976622    		 1 C22 H32 N3 O8 P InChI=1S/C22H32N3O8P/c1-1
    4(2)20(23-17(26)10-11-19(
    27)28)22(30)25-12-6-9-16(
    25)21(29)24-18(34(31,32)3
    3)13-15-7-4-3-5-8-15/h3-5
    ,7-8,14,16,18,20H,6,9-13H
    2,1-2H3,(H,23,26)(H,24,29
    )(H,27,28)(H2,31,32,33)/t
    16-,18+,20-/m0/s1;
    KPGFVOVOBVGIMY-HQRMLTQVSA-N    		 CC(C)C(C(=O)N1CCCC1C(=O)NC(Cc2ccccc2)P(=
    O)(O)O)NC(=O)CCC(=O)O; CC(C)[CH](NC(=O)C
    CC(O)=O)C(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccc
    cc2)[P](O)(O)=O; O=C(NC(Cc1ccccc1)P(=O)(
    O)O)C2N(C(=O)C(NC(=O)CCC(=O)O)C(C)C)CCC2
    ; CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@
    H](Cc2ccccc2)P(=O)(O)O)NC(=O)CCC(=O)O; C
    C(C)[C@H](NC(=O)CCC(O)=O)C(=O)N1CCC[C@H]
    1C(=O)N[C@@H](Cc2ccccc2)[P](O)(O)=O    		 N-(3-carboxypropanoyl)-L-valyl-N-{(1R)-1-[(S)-hydroxy(oxido)phosphanyl]-2-phenylethyl}-L-prolinamide
    2382 1ZK 4 C45 H62 N7 O7 InChI=1S/C45H61N7O7/c1-5-
    29(4)40(45(58)48-25-32-18
    -11-12-21-47-32)52-44(57)
    39(28(2)3)42(55)41(54)35(
    22-30-14-7-6-8-15-30)51-4
    3(56)36(23-33-24-46-27-49
    -33)50-38(53)26-59-37-20-
    13-17-31-16-9-10-19-34(31
    )37/h9-13,16-21,24,27-30,
    35-36,39-42,54-55H,5-8,14
    -15,22-23,25-26H2,1-4H3,(
    H,46,49)(H,48,58)(H,50,53
    )(H,51,56)(H,52,57)/p+1/t
    29-,35-,36-,39+,40-,41+,4
    2+/m0/s1;
    ZTKCGLWIXHAITR-JIFWBGJESA-O    		 CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H]
    (O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C
    c2c[nH]c[nH+]2)NC(=O)COc3cccc4ccccc34)C(
    =O)NCc5ccccn5; CC[CH](C)[CH](NC(=O)[CH](
    C(C)C)[CH](O)[CH](O)[CH](CC1CCCCC1)NC(=O
    )[CH](Cc2c[nH]c[nH+]2)NC(=O)COc3cccc4ccc
    cc34)C(=O)NCc5ccccn5; O=C(NCc1ncccc1)C(N
    C(=O)C(C(C)C)C(O)C(O)C(NC(=O)C(NC(=O)COc
    3c2ccccc2ccc3)Cc4cnc[nH+]4)CC5CCCCC5)C(C
    )CC; CCC(C)C(C(=O)NCc1ccccn1)NC(=O)C(C(C
    )C)C(C(C(CC2CCCCC2)NC(=O)C(Cc3c[nH]c[nH+
    ]3)NC(=O)COc4cccc5c4cccc5)O)O; CC[C@H](C
    )[C@@H](C(=O)NCc1ccccn1)NC(=O)[C@H](C(C)
    C)[C@H]([C@@H]([C@H](CC2CCCCC2)NC(=O)[C@
    H](Cc3c[nH]c[nH+]3)NC(=O)COc4cccc5c4cccc
    5)O)O    		 4-[(2R)-3-{[(1S,2S,3R,4S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-4-({(1S,2R)-2-methyl-1-[(pyridin-2-ylmethyl)carba moyl]butyl}carbamoyl)hexyl]amino}-2-{[(naphthalen-1-yloxy)acetyl]amino}-3-oxopropyl]-1H-imidazol-3-ium;
    U75875
    2383 1ZN
    DB06905
    ZINC000034247375    		 0 C20 H29 N O3 InChI=1S/C20H29NO3/c1-14(
    10-11-18(21)16(3)20(22)23
    )12-15(2)19(24-4)13-17-8-
    6-5-7-9-17/h5-12,15-16,18
    -19H,13,21H2,1-4H3,(H,22,
    23)/b11-10+,14-12+/t15-,1
    6-,18-,19-/m0/s1;
    HJVCHYDYCYBBQX-HLTLHRPFSA-N    		 O=C(O)C(C)C(N)/C=C/C(=C/C(C(OC)Cc1ccccc1
    )C)C; CO[CH](Cc1ccccc1)[CH](C)C=C(C)C=C[
    CH](N)[CH](C)C(O)=O; CO[C@@H](Cc1ccccc1)
    [C@@H](C)\C=C(C)\C=C\[C@H](N)[C@H](C)C(O
    )=O; CC(C=C(C)C=CC(C(C)C(=O)O)N)C(Cc1ccc
    cc1)OC; C[C@@H](C=C(C)/C=C/[C@@H]([C@H](
    C)C(=O)O)N)[C@H](Cc1ccccc1)OC    		 (2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
    2384 1ZQ
    CHEMBL2443233
    ZINC000095920749    		 1 C17 H11 F2 N O2 InChI=1S/C17H11F2NO2/c18-
    12-5-1-10(2-6-12)14-9-15(
    21)17(22)20-16(14)11-3-7-
    13(19)8-4-11/h1-9,21H,(H,
    20,22);
    CIZBXDSIEHHRKM-UHFFFAOYSA-N    		 Oc1cc(c2ccc(F)cc2)c(nc1O)c3ccc(F)cc3; Fc
    3ccc(c2nc(O)c(O)cc2c1ccc(F)cc1)cc3; c1cc
    (ccc1c2cc(c(nc2c3ccc(cc3)F)O)O)F    		 5,6-bis(4-fluorophenyl)pyridine-2,3-diol
    2385 1ZT 0 C5 H9 N O3 S InChI=1S/C5H9NO3S/c1-3(7)
    6-4(2-10)5(8)9/h4,10H,2H2
    ,1H3,(H,6,7)(H,8,9)/t4-/m
    0/s1;
    PWKSKIMOESPYIA-BYPYZUCNSA-N    		 CC(=O)NC(CS)C(=O)O; O=C(NC(C(=O)O)CS)C;
    CC(=O)N[C@@H](CS)C(=O)O; CC(=O)N[C@@H](C
    S)C(O)=O; CC(=O)N[CH](CS)C(O)=O    		 N-acetyl-L-cysteine
    2386 1ZV 1 C30 H50 N7 O5 InChI=1S/C30H49N7O5/c31-3
    0(32)34-19-9-13-22-26(39)
    28(41)33-18-8-3-1-2-7-15-
    25(38)35-23(17-16-21-11-5
    -4-6-12-21)29(42)37-20-10
    -14-24(37)27(40)36-22/h4-
    6,11-12,22-25,28,33,35,38
    ,41H,1-3,7-10,13-20H2,(H,
    36,40)(H4,31,32,34)/p+1/t
    22-,23+,24-,25+,28?/m0/s1;
    SNOALCJXRGNTNQ-VDKCFFHZSA-O    		 c1ccc(cc1)CC[C@@H]2C(=O)N3CCC[C@H]3C(=O)
    N[C@H](C(=O)[C@H](NCCCCCCC[C@H](N2)O)O)C
    CCNC(=[NH2+])N; NC(=[NH2+])NCCC[CH]1NC(=
    O)[CH]2CCCN2C(=O)[CH](CCc3ccccc3)N[CH](O
    )CCCCCCCN[CH](O)C1=O; c1ccc(cc1)CCC2C(=O
    )N3CCCC3C(=O)NC(C(=O)C(NCCCCCCCC(N2)O)O)
    CCCNC(=[NH2+])N; O=C1N3C(C(=O)NC(C(=O)C(
    O)NCCCCCCCC(O)NC1CCc2ccccc2)CCCNC(=[NH2+
    ])\\N)CCC3; NC(=[NH2+])NCCC[C@@H]1NC(=O)
    [C@@H]2CCCN2C(=O)[C@@H](CCc3ccccc3)N[C@H
    ](O)CCCCCCCN[C@H](O)C1=O    		 amino({3-[(3R,5R,14S,16S,21aR)-5,14-dihydroxy-1,4,17-trioxo-16-(2-phenylethyl)icosahydro-1H-pyrrolo[1,2-d][1,4,7,11]tetraazacyclononadecin-3-yl]propyl}amino)methaniminium
    2387 1ZW
    ZINC000098208069    		 2 C9 H8 N2 S InChI=1S/C9H8N2S/c10-5-8-
    1-3-9(4-2-8)6-11-7-12/h1-
    4,7H,6H2,(H,11,12);
    YVOLFTYAZWTPDD-UHFFFAOYSA-N    		 c1cc(ccc1CNC=S)C#N; S=CNCc1ccc(cc1)C#N;
    N#Cc1ccc(cc1)CNC=S    		 N-[(4-cyanophenyl)methyl]methanethioamide
    2388 1ZZ
    ZINC000058632309    		 5 C22 H36 N5 O8 P InChI=1S/C22H36N5O8P/c1-2
    -3-4-5-6-7-8-9-10-11-16(2
    8)35-36(31,32)33-12-15-18
    (29)19(30)22(34-15)27-14-
    26-17-20(23)24-13-25-21(1
    7)27/h13-15,18-19,22,29-3
    0H,2-12H2,1H3,(H,31,32)(H
    2,23,24,25)/t15-,18-,19-,
    22-/m1/s1;
    IKBWVSPLSBIYSK-CIVUBGFFSA-N    		 CCCCCCCCCCCC(=O)O[P](O)(=O)OC[CH]1O[CH](
    [CH](O)[CH]1O)n2cnc3c(N)ncnc23; CCCCCCCC
    CCCC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](
    O)[C@@H]1O)n2cnc3c(N)ncnc23; CCCCCCCCCCC
    C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3
    N)O)O; O=P(OC(=O)CCCCCCCCCCC)(O)OCC3OC(n
    2cnc1c(ncnc12)N)C(O)C3O; CCCCCCCCCCCC(=O
    )O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H
    ](O1)n2cnc3c2ncnc3N)O)O    		 5'-O-[(S)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine
    2389 200
    CHEMBL412813
    ZINC000000156102    		 1 C9 H10 Cl N O2 InChI=1S/C9H10ClNO2/c10-7
    -3-1-6(2-4-7)5-8(11)9(12)
    13/h1-4,8H,5,11H2,(H,12,1
    3)/t8-/m0/s1;
    NIGWMJHCCYYCSF-QMMMGPOBSA-N    		 c1cc(ccc1CC(C(=O)O)N)Cl; c1cc(ccc1C[C@@H
    ](C(=O)O)N)Cl; N[C@@H](Cc1ccc(Cl)cc1)C(O
    )=O; N[CH](Cc1ccc(Cl)cc1)C(O)=O; Clc1ccc
    (cc1)CC(C(=O)O)N    		 4-CHLORO-L-PHENYLALANINE
    2390 201
    CHEMBL203836
    DB04583
    ZINC000012504430    		 1 C20 H15 N O3 InChI=1S/C20H15NO3/c21-19
    (22)17-10-16(11-18(12-17)
    20(23)24)15-8-6-14(7-9-15
    )13-4-2-1-3-5-13/h1-12H,(
    H2,21,22)(H,23,24);
    LAZPCGBRHLARSI-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cc2)c3cc(cc(c3)C(=O)O)C(
    =O)N; NC(=O)c1cc(cc(c1)c2ccc(cc2)c3ccccc
    3)C(O)=O; O=C(c3cc(c2ccc(c1ccccc1)cc2)cc
    (c3)C(=O)O)N    		 3-AMIDO-5-BIPHENYL-BENZOIC ACID;
    5-(AMINOCARBONYL)-1,1':4',1''-TERPHENYL-3-CARBOXYLIC ACID
    2391 202
    CHEMBL1161635    		 7 Br H O3 InChI=1S/BrHO3/c2-1(3)4/h
    (H,2,3,4);
    SXDBWCPKPHAZSM-UHFFFAOYSA-N    		 O=Br(=O)O; O[Br](=O)=O; OBr(=O)=O BROMIC ACID
    2392 203
    CHEMBL484860    		 2 C4 H4 N4 O3 S InChI=1S/C4H4N4O3S/c9-4-2
    -3(6-1-5-2)7-12(10,11)8-4
    /h1,7H,(H,5,6)(H,8,9);
    BSAXWMSAVVOOHO-UHFFFAOYSA-N    		 O=C1N[S](=O)(=O)Nc2nc[nH]c12; c1[nH]c2c(
    n1)NS(=O)(=O)NC2=O; O=C2c1c(ncn1)NS(=O)(
    =O)N2    		 1,5-DIHYDROIMIDAZO[4,5-C][1,2,6]THIADIAZIN-4(3H)-ONE 2,2-DIOXIDE
    2393 204
    DB06906
    ZINC000008078165    		 1 C7 H9 N3 O3 InChI=1S/C7H9N3O3/c1-2-13
    -6(12)4-3-9-7(8)10-5(4)11
    /h3H,2H2,1H3,(H3,8,9,10,1
    1);
    HRRHGLKNOJHIGY-UHFFFAOYSA-N    		 CCOC(=O)c1cnc(nc1O)N; CCOC(=O)c1cnc(N)nc
    1O; O=C(OCC)c1cnc(nc1O)N    		 2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER
    2394 205
    CHEMBL1229789
    DB06907    		 2 C14 H7 Cl2 N O3 InChI=1S/C14H7Cl2NO3/c15-
    8-2-1-3-9(16)12(8)13-17-1
    0-5-4-7(14(18)19)6-11(10)
    20-13/h1-6H,(H,18,19);
    XVNRKPCHMYOPPL-UHFFFAOYSA-N    		 OC(=O)c1ccc2nc(oc2c1)c3c(Cl)cccc3Cl; Clc
    3cccc(Cl)c3c1nc2ccc(cc2o1)C(=O)O; c1cc(c
    (c(c1)Cl)c2nc3ccc(cc3o2)C(=O)O)Cl    		 2-(2,6-DICHLOROPHENYL)-1,3-BENZOXAZOLE-6-CARBOXYLIC ACID
    2395 207
    DB02603
    ZINC000020149007    		 1 C13 H18 N4 O InChI=1S/C13H18N4O/c14-11
    -6-10-12(16-8-15-10)13(17
    -11)18-7-9-4-2-1-3-5-9/h6
    ,8-9H,1-5,7H2,(H2,14,17)(
    H,15,16);
    VPUIDVRYMVIXGO-UHFFFAOYSA-N    		 Nc1cc2[nH]cnc2c(OCC3CCCCC3)n1; n2c(cc1c(
    ncn1)c2OCC3CCCCC3)N; c1c2c(c(nc1N)OCC3CC
    CCC3)nc[nH]2    		 1-AMINO-6-CYCLOHEX-3-ENYLMETHYLOXYPURINE
    2396 208
    DB06908
    ZINC000003942732    		 1 C24 H23 Cl N2 O4 InChI=1S/C24H23ClN2O4/c1-
    3-30-22(24(28)29)13-16-8-
    9-21-17(12-16)10-11-27(21
    )14-20-15(2)31-23(26-20)1
    8-6-4-5-7-19(18)25/h4-12,
    22H,3,13-14H2,1-2H3,(H,28
    ,29)/t22-/m0/s1;
    PAWOPJKHTZCKMT-QFIPXVFZSA-N    		 CCO[C@@H](Cc1ccc2c(c1)ccn2Cc3c(oc(n3)c4c
    cccc4Cl)C)C(=O)O; O=C(O)C(OCC)Cc1cc2c(cc
    1)n(cc2)Cc3nc(oc3C)c4c(Cl)cccc4; CCO[C@@
    H](Cc1ccc2n(Cc3nc(oc3C)c4ccccc4Cl)ccc2c1
    )C(O)=O; CCOC(Cc1ccc2c(c1)ccn2Cc3c(oc(n3
    )c4ccccc4Cl)C)C(=O)O; CCO[CH](Cc1ccc2n(C
    c3nc(oc3C)c4ccccc4Cl)ccc2c1)C(O)=O    		 (2S)-3-(1-{[2-(2-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID
    2397 209
    CHEMBL298737
    DB01778
    ZINC000018250788    		 1 C7 H9 N5 O2 InChI=1S/C7H9N5O2/c1-11-4
    -3(9-6(8)10-4)5(13)12(2)7
    (11)14/h1-2H3,(H3,8,9,10);
    ZZESAIGPDOBLKZ-UHFFFAOYSA-N    		 O=C2c1nc(nc1N(C(=O)N2C)C)N; CN1C(=O)N(C)
    c2[nH]c(N)nc2C1=O; CN1c2c(nc([nH]2)N)C(=
    O)N(C1=O)C    		 8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE
    2398 20A
    CHEMBL521203
    DB06909
    ZINC000042878481    		 1 C21 H25 N5 O2 InChI=1S/C21H25N5O2/c1-2-
    26-20-17(14-24-26)19(25-1
    6-8-10-28-11-9-16)18(13-2
    2-20)21(27)23-12-15-6-4-3
    -5-7-15/h3-7,13-14,16H,2,
    8-12H2,1H3,(H,22,25)(H,23
    ,27);
    QZGJNFBMYYEFGM-UHFFFAOYSA-N    		 O=C(NCc1ccccc1)c2c(c3c(nc2)n(nc3)CC)NC4C
    COCC4; CCn1c2c(cn1)c(c(cn2)C(=O)NCc3cccc
    c3)NC4CCOCC4; CCn1ncc2c(NC3CCOCC3)c(cnc1
    2)C(=O)NCc4ccccc4    		 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide;
    N-benzyl-1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
    2399 20B
    CHEMBL147552
    ZINC000000057678    		 2 C15 H10 O3 InChI=1S/C15H10O3/c16-11-
    5-3-4-10(8-11)15-9-13(17)
    12-6-1-2-7-14(12)18-15/h1
    -9,16H;
    ISZWRZGKEWQACU-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)C=C(O2)c3cccc(c3)O; Oc1c
    ccc(c1)C2=CC(=O)c3ccccc3O2; O=C1c3c(OC(=
    C1)c2cccc(O)c2)cccc3    		 2-(3-hydroxyphenyl)-4H-chromen-4-one;
    3'-hydroxyflavone
    2400 20C
    CHEMBL1229792
    ZINC000058631509    		 1 C16 H11 N O5 InChI=1S/C16H11NO5/c1-8-3
    -2-4-11-13(8)15(20)17(14(
    11)19)9-5-6-10(16(21)22)1
    2(18)7-9/h2-7,18H,1H3,(H,
    21,22);
    SPKSOWKQTVDRTK-UHFFFAOYSA-N    		 Cc1cccc2C(=O)N(c3ccc(C(O)=O)c(O)c3)C(=O)
    c12; Cc1cccc2c1C(=O)N(C2=O)c3ccc(c(c3)O)
    C(=O)O; O=C(O)c1ccc(cc1O)N3C(=O)c2cccc(c
    2C3=O)C    		 2-hydroxy-4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid;
    2-hydroxy-4-(4-methyl-1,3-dioxo-2,3-dihydro-1H- isoindol-2-yl)benzoic 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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