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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    27401
    KVM    		 3 C4 H6 N O6 P InChI=1S/C4H6NO6P/c6-3-1-
    2(12(9,10)11)4(7)5(3)8/h2
    ,8H,1H2,(H2,9,10,11)/t2-/
    m0/s1;
    DIVWAHZZQUETIB-REOHCLBHSA-N    		 C1C(C(=O)N(C1=O)O)P(=O)(O)O; C1[C@@H](C(
    =O)N(C1=O)O)P(=O)(O)O; OP(O)(=O)C1CC(N(O
    )C1=O)=O; ON1C(=O)C[CH](C1=O)[P](O)(O)=O
    ; ON1C(=O)C[C@@H](C1=O)[P](O)(O)=O    		 [(3S)-1-hydroxy-2,5-dioxopyrrolidin-3-yl]phosphonic acid
    27402
    KVN
    CHEMBL4640451    		 1 C13 H16 N4 O5 InChI=1S/C13H16N4O5/c18-6
    -8-9(19)10(20)11(21)13(22
    -8)17-15-12(14-16-17)7-4-
    2-1-3-5-7/h1-5,8-11,13,18
    -21H,6H2/t8-,9-,10+,11-,1
    3-/m1/s1;
    DNXJDWRGEZLNKO-BZNQNGANSA-N    		 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O
    )n2nnc(n2)c3ccccc3; c1ccc(cc1)c2nnn(n2)C
    3C(C(C(C(O3)CO)O)O)O; c1ccc(cc1)c2nnn(n2
    )[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O
    )O)O; OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)
    n2nnc(n2)c3ccccc3    		 (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(5-phenyl-1,2,3,4-tetrazol-2-yl)oxane-3,4,5-triol
    27403
    KVO    		 1 C15 H15 Cl N2 O InChI=1S/C15H15ClN2O/c1-1
    0-6-7-17-11(2)15(10)18-14
    (19)9-12-4-3-5-13(16)8-12
    /h3-8H,9H2,1-2H3,(H,18,19
    );
    XEOITIZTKXMLOT-UHFFFAOYSA-N    		 Cc1nccc(C)c1NC(=O)Cc1cccc(Cl)c1; Cc1ccnc
    (C)c1NC(=O)Cc2cccc(Cl)c2; Cc1ccnc(c1NC(=
    O)Cc2cccc(c2)Cl)C    		 2-(3-chlorophenyl)-N-(2,4-dimethylpyridin-3-yl)acetamide
    27404
    KVP    		 3 C5 H15 N O4 P InChI=1S/C5H14NO4P/c1-6(2
    ,3)4-5(7)11(8,9)10/h5,7H,
    4H2,1-3H3,(H-,8,9,10)/p+1
    /t5-/m1/s1;
    YJIOAKRBBHTUPD-RXMQYKEDSA-O    		 C[N+](C)(C)C[C@H](O)[P](O)(O)=O; C[N+](C
    )(C)C[CH](O)[P](O)(O)=O; C[N+](C)(C)CC(O
    )P(=O)(O)O; C[N+](C)(C)C[C@H](O)P(=O)(O)
    O; C(O)(P(O)(O)=O)C[N+](C)(C)C    		 (2R)-2-hydroxy-N,N,N-trimethyl-2-phosphonoethan-1-aminium
    27405
    KVQ
    CHEMBL4642474    		 1 C15 H17 N O5 S InChI=1S/C15H17NO5S/c17-6
    -10-11(18)12(19)13(20)14(
    21-10)9-7-22-15(16-9)8-4-
    2-1-3-5-8/h1-5,7,10-14,17
    -20H,6H2/t10-,11-,12+,13-
    ,14+/m1/s1;
    PFYRBHFULSKLRW-RGDJUOJXSA-N    		 c1ccc(cc1)c2nc(cs2)C3C(C(C(C(O3)CO)O)O)O
    ; c1ccc(cc1)c2nc(cs2)[C@H]3[C@@H]([C@H](
    [C@@H]([C@H](O3)CO)O)O)O; OC[C@H]1O[C@H]
    ([C@H](O)[C@@H](O)[C@@H]1O)c2csc(n2)c3cc
    ccc3; OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)
    c2csc(n2)c3ccccc3    		 (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1,3-thiazol-4-yl)oxane-3,4,5-triol
    27406
    KVR
    CHEMBL4594418
    DB16944    		 24 C18 H19 N O3 S InChI=1S/C18H19NO3S/c1-22
    -16-6-7-17-15(10-16)12-19
    (8-9-23-17)11-13-2-4-14(5
    -3-13)18(20)21/h2-7,10H,8
    -9,11-12H2,1H3,(H,20,21);
    JIGDAUOKKYKRKO-UHFFFAOYSA-N    		 O=C(O)c1ccc(cc1)CN1Cc2cc(ccc2SCC1)OC; CO
    c1ccc2SCCN(Cc3ccc(cc3)C(O)=O)Cc2c1; COc1
    ccc2c(c1)CN(CCS2)Cc3ccc(cc3)C(=O)O    		 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
    27407
    KVS    		 9 C36 H68 N10 O10 InChI=1S/C36H68N10O10/c1-
    7-10-13-23(31(51)44-25(16
    -17-27(37)49)32(52)43-24(
    30(38)50)14-12-18-41-35(3
    9)40)19-36(55,56)26(15-11
    -8-2)45-33(53)28(20(4)9-3
    )46-34(54)29(21(5)47)42-2
    2(6)48/h20-21,23-26,28-29
    ,47,55-56H,7-19H2,1-6H3,(
    H2,37,49)(H2,38,50)(H,42,
    48)(H,43,52)(H,44,51)(H,4
    5,53)(H,46,54)(H4,39,40,4
    1)/t20-,21+,23+,24-,25-,2
    6-,28-,29-/m0/s1;
    GHZIZWOGRIROFP-WZGNFWQUSA-N    		 [H]/N=C(\N)/NCCC[C@@H](C(=O)N)NC(=O)[C@H
    ](CCC(=O)N)NC(=O)[C@H](CCCC)CC([C@H](CCC
    C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C
    @@H](C)O)NC(=O)C)(O)O; CCCC[C@H](CC(O)(O
    )[C@H](CCCC)NC(=O)[C@@H](NC(=O)[C@@H](NC
    (C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H
    ](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=
    O; C(=O)(C)NC(C(NC(C(=O)NC(C(O)(CC(C(NC(
    C(NC(C(N)=O)CCCN/C(N)=N)=O)CCC(N)=O)=O)C
    CCC)O)CCCC)C(C)CC)=O)C(C)O; CCCC[CH](CC(
    O)(O)[CH](CCCC)NC(=O)[CH](NC(=O)[CH](NC(
    C)=O)[CH](C)O)[CH](C)CC)C(=O)N[CH](CCC(N
    )=O)C(=O)N[CH](CCCNC(N)=N)C(N)=O; CCCCC(
    CC(C(CCCC)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)N
    C(=O)C)(O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC
    NC(=N)N)C(=O)N    		 N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide
    27408
    KVT
    CHEMBL2138220
    ZINC000016035699    		 1 C20 H28 N4 O5 S InChI=1S/C20H28N4O5S/c1-1
    4-8-9-15(12-16(14)30(28,2
    9)23-10-6-4-5-7-11-23)21-
    17(25)13-24-18(26)20(2,3)
    22-19(24)27/h8-9,12H,4-7,
    10-11,13H2,1-3H3,(H,21,25
    )(H,22,27);
    ZHCSIBLDPZYQBH-UHFFFAOYSA-N    		 Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1[S]
    (=O)(=O)N3CCCCCC3; Cc1ccc(cc1S(=O)(=O)N2
    CCCCCC2)NC(=O)CN3C(=O)C(NC3=O)(C)C    		 ~{N}-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-[4,4-dimethyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide
    27409
    KVU
    ZINC000000396718    		 1 C7 H6 Cl2 N2 O2 InChI=1S/C7H6Cl2N2O2/c8-4
    -1-2-6(5(9)3-4)10-7(12)11
    -13/h1-3,13H,(H2,10,11,12
    );
    DJPGEWSKXZZHCC-UHFFFAOYSA-N    		 ONC(=O)Nc1ccc(Cl)cc1Cl; c1cc(c(cc1Cl)Cl)
    NC(=O)NO    		 1-(2,4-dichlorophenyl)-3-oxidanyl-urea
    27410
    KVV
    ZINC000001530430    		 1 C5 H15 N O3 P InChI=1S/C5H14NO3P/c1-6(2
    ,3)4-5-10(7,8)9/h4-5H2,1-
    3H3,(H-,7,8,9)/p+1;
    VCANKBLUHKRQLL-UHFFFAOYSA-O    		 C([N+](C)(C)C)CP(O)(O)=O; C[N+](C)(C)CCP
    (=O)(O)O; C[N+](C)(C)CC[P](O)(O)=O    		 N,N,N-trimethyl-2-phosphonoethan-1-aminium
    27411
    KVW
    CHEMBL3769528
    ZINC000653708000    		 1 C15 H17 N O5 S InChI=1S/C15H17NO5S/c17-6
    -10-11(18)12(19)13(20)14(
    21-10)15-16-9(7-22-15)8-4
    -2-1-3-5-8/h1-5,7,10-14,1
    7-20H,6H2/t10-,11-,12+,13
    -,14-/m1/s1;
    CQDQZIAPWGJSQJ-RKQHYHRCSA-N    		 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O
    )c2scc(n2)c3ccccc3; c1ccc(cc1)c2csc(n2)[
    C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O
    )O; c1ccc(cc1)c2csc(n2)C3C(C(C(C(O3)CO)O
    )O)O; OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)
    c2scc(n2)c3ccccc3    		 (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-phenyl-1,3-thiazol-2-yl)oxane-3,4,5-triol
    27412
    KVX    		 1 C15 H13 Cl N2 O3 InChI=1S/C15H13ClN2O3/c16
    -10-1-2-14-11(5-10)12(8-2
    1-14)15(20)18-13-6-17-4-3
    -9(13)7-19/h1-6,12,19H,7-
    8H2,(H,18,20)/t12-/m1/s1;
    BWTWLKMAKBVNDU-GFCCVEGCSA-N    		 c1cc2c(cc1Cl)C(CO2)C(=O)Nc3cnccc3CO; OCc
    1ccncc1NC(=O)C1COc2ccc(Cl)cc21; OCc1ccnc
    c1NC(=O)[C@@H]2COc3ccc(Cl)cc23; OCc1ccnc
    c1NC(=O)[CH]2COc3ccc(Cl)cc23; c1cc2c(cc1
    Cl)[C@@H](CO2)C(=O)Nc3cnccc3CO    		 (3S)-5-chloro-N-[4-(hydroxymethyl)pyridin-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
    27413
    KVY
    CHEMBL1233896
    ZINC000058632580    		 0 C22 H28 N8 O4 InChI=1S/C22H28N8O4/c1-24
    -19(31)5-6-25-20(32)17-8-
    14(11-29(17)3)27-22(34)18
    -9-15(12-30(18)4)26-21(33
    )16-7-13(23)10-28(16)2/h7
    -12H,5-6,23H2,1-4H3,(H,24
    ,31)(H,25,32)(H,26,33)(H,
    27,34);
    HXPHNDLDCCQYDB-UHFFFAOYSA-N    		 CNC(=O)CCNC(=O)c1cc(cn1C)NC(=O)c2cc(cn2C
    )NC(=O)c3cc(cn3C)N; O=C(Nc1cc(C(=O)NCCC(
    =O)NC)n(c1)C)c3cc(NC(=O)c2cc(N)cn2C)cn3C
    ; CNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c
    3cc(N)cn3C)cn2C)cn1C    		 4-amino-1-methyl-N-{1-methyl-5-[(1-methyl-5-{[3-(methylamino)-3-oxopropyl]carbamoyl}-1H-pyrrol-3-yl)carbamoyl]-1H-pyrrol-3-yl}-1H-pyrrole-2-carboxamide
    27414
    KVZ
    ZINC000008801790    		 1 C22 H23 Cl N4 O5 S InChI=1S/C22H23ClN4O5S/c1
    -26(2)33(31,32)18-12-15(9
    -10-17(18)23)24-19(28)13-
    27-20(29)22(25-21(27)30)1
    1-5-7-14-6-3-4-8-16(14)22
    /h3-4,6,8-10,12H,5,7,11,1
    3H2,1-2H3,(H,24,28)(H,25,
    30)/t22-/m1/s1;
    MZEQXVHBSVQKGA-JOCHJYFZSA-N    		 CN(C)[S](=O)(=O)c1cc(NC(=O)CN2C(=O)N[C@@
    ]3(CCCc4ccccc34)C2=O)ccc1Cl; CN(C)S(=O)(
    =O)c1cc(ccc1Cl)NC(=O)CN2C(=O)[C@]3(CCCc4
    c3cccc4)NC2=O; CN(C)S(=O)(=O)c1cc(ccc1Cl
    )NC(=O)CN2C(=O)C3(CCCc4c3cccc4)NC2=O; CN
    (C)[S](=O)(=O)c1cc(NC(=O)CN2C(=O)N[C]3(C
    CCc4ccccc34)C2=O)ccc1Cl    		 2-[(4~{R})-2',5'-bis(oxidanylidene)spiro[2,3-dihydro-1~{H}-naphthalene-4,4'-imidazolidine]-1'-yl]-~{N}-[4-chloranyl-3-(dimethylsulfamoyl)phenyl]ethanamide
    27415
    KW0    		 2 C26 H50 N O9 P InChI=1S/C26H50NO9P/c1-3-
    5-6-7-8-9-10-11-12-13-14-
    15-16-17-18-19-25(28)34-2
    1-23(20-33-4-2)36-37(31,3
    2)35-22-24(27)26(29)30/h1
    1-12,23-24H,3-10,13-22,27
    H2,1-2H3,(H,29,30)(H,31,3
    2)/b12-11-/t23-,24+/m1/s1;
    GBVRPEHKCBAZPS-ZZKNSMQJSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)OCC(COCC)OP(=O)(O
    )OCC(C(=O)O)N; CCCCCCCCC=CCCCCCCCC(=O)OC
    [CH](COCC)O[P](O)(=O)OC[CH](N)C(O)=O; CC
    CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COCC)O[P
    ](O)(=O)OC[C@H](N)C(O)=O; CCCCCCCC/C=C\C
    CCCCCCC(=O)OC[C@@H](COCC)OP(=O)(O)OC[C@@
    H](C(=O)O)N    		 (2~{S})-2-azanyl-3-[[(2~{R})-1-ethoxy-3-[(~{Z})-octadec-9-enoyl]oxy-propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propanoic acid
    27416
    KW1
    CHEMBL1579642
    ZINC000000154735    		 1 C8 H9 Br N2 O4 S InChI=1S/C8H9BrN2O4S/c1-4
    -7(9)8(11-15-4)10-5(12)2-
    16-3-6(13)14/h2-3H2,1H3,(
    H,13,14)(H,10,11,12);
    CMJFFJICEDWDAG-UHFFFAOYSA-N    		 C(SCC(O)=O)C(Nc1c(c(C)on1)Br)=O; Cc1onc(
    NC(=O)CSCC(O)=O)c1Br; Cc1c(c(no1)NC(=O)C
    SCC(=O)O)Br    		 ({2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl}sulfanyl)acetic acid
    27417
    KW2    		 2 C24 H34 N2 O4 InChI=1S/C24H34N2O4/c1-13
    -17-8-15(24(17,2)3)9-18(1
    3)25-10-14-11-26(19-7-5-4
    -6-16(14)19)23-22(29)21(2
    8)20(27)12-30-23/h4-7,11,
    13,15,17-18,20-23,25,27-2
    9H,8-10,12H2,1-3H3/t13-,1
    5+,17-,18-,20-,21+,22-,23
    -/m1/s1;
    REWBXBSHPDNQFU-SSADRMGMSA-N    		 C[C@H]1[C@@H](C[C@@H]2C[C@H]1C2(C)C)NCc3
    cn([C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c5c
    cccc35; C[C@@H]1[C@H]2C[C@H](C2(C)C)C[C@
    H]1NCc3cn(c4c3cccc4)[C@H]5[C@@H]([C@H]([
    C@@H](CO5)O)O)O; CC1C2CC(C2(C)C)CC1NCc3c
    n(c4c3cccc4)C5C(C(C(CO5)O)O)O; C[CH]1[CH
    ](C[CH]2C[CH]1C2(C)C)NCc3cn([CH]4OC[CH](
    O)[CH](O)[CH]4O)c5ccccc35    		 (2~{R},3~{R},4~{S},5~{R})-2-[3-[[[(1~{R},2~{R},3~{R},5~{S})-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]indol-1-yl]oxane-3,4,5-triol
    27418
    KW3
    CHEMBL4758243    		 2 C30 H36 N O11 P InChI=1S/C30H36NO11P/c1-2
    -37-19-26(42-43(35,36)40-
    21-27(31)30(33)34)20-39-2
    9(32)16-15-23-10-6-7-14-2
    8(23)38-18-22-9-8-13-25(1
    7-22)41-24-11-4-3-5-12-24
    /h3-14,17,26-27H,2,15-16,
    18-21,31H2,1H3,(H,33,34)(
    H,35,36)/t26-,27+/m1/s1;
    PWIBLZZVGUIXAU-SXOMAYOGSA-N    		 CCOC[C@H](COC(=O)CCc1ccccc1OCc2cccc(c2)O
    c3ccccc3)OP(=O)(O)OC[C@@H](C(=O)O)N; CCO
    C[CH](COC(=O)CCc1ccccc1OCc2cccc(Oc3ccccc
    3)c2)O[P](O)(=O)OC[CH](N)C(O)=O; CCOCC(C
    OC(=O)CCc1ccccc1OCc2cccc(c2)Oc3ccccc3)OP
    (=O)(O)OCC(C(=O)O)N; CCOC[C@H](COC(=O)CC
    c1ccccc1OCc2cccc(Oc3ccccc3)c2)O[P](O)(=O
    )OC[C@H](N)C(O)=O    		 (2~{S})-2-azanyl-3-[[(2~{R})-1-ethoxy-3-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propanoic acid
    27419
    KW5    		 1 C17 H21 Br N4 O5 S InChI=1S/C17H21BrN4O5S/c1
    -11-3-2-6-21(9-11)28(26,2
    7)14-7-12(4-5-13(14)18)20
    -15(23)10-22-16(24)8-19-1
    7(22)25/h4-5,7,11H,2-3,6,
    8-10H2,1H3,(H,19,25)(H,20
    ,23)/t11-/m0/s1;
    ANTNWJRSPNQTEF-NSHDSACASA-N    		 C[C@H]1CCCN(C1)S(=O)(=O)c2cc(ccc2Br)NC(=
    O)CN3C(=O)CNC3=O; C[C@H]1CCCN(C1)[S](=O)
    (=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Br; C[
    CH]1CCCN(C1)[S](=O)(=O)c2cc(NC(=O)CN3C(=
    O)CNC3=O)ccc2Br; CC1CCCN(C1)S(=O)(=O)c2c
    c(ccc2Br)NC(=O)CN3C(=O)CNC3=O    		 2-[2,5-bis(oxidanylidene)imidazolidin-1-yl]-~{N}-[4-bromanyl-3-[(3~{S})-3-methylpiperidin-1-yl]sulfonyl-phenyl]ethanamide
    27420
    KW6    		 1 C22 H19 N5 O4 InChI=1S/C22H19N5O4/c23-2
    0-17-14(6-5-12-7-13-3-1-2
    -4-15(13)24-8-12)9-27(21(
    17)26-11-25-20)22-19(30)1
    8(29)16(10-28)31-22/h1-4,
    7-9,11,16,18-19,22,28-30H
    ,10H2,(H2,23,25,26)/t16-,
    18-,19-,22-/m1/s1;
    ILUKGDRLISPDRN-WGQQHEPDSA-N    		 c1ccc2c(c1)cc(cn2)C#Cc3cn(c4c3c(ncn4)N)C
    5C(C(C(O5)CO)O)O; Nc1ncnc2n(cc(C#Cc3cnc4
    ccccc4c3)c12)[CH]5O[CH](CO)[CH](O)[CH]5O
    ; c1ccc2c(c1)cc(cn2)C#Cc3cn(c4c3c(ncn4)N
    )[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O; Nc
    1ncnc2n(cc(C#Cc3cnc4ccccc4c3)c12)[C@@H]5
    O[C@H](CO)[C@@H](O)[C@H]5O    		 (2R,3R,4S,5R)-2-[4-azanyl-5-(2-quinolin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
    27421
    KW7
    CHEMBL4445079
    ZINC000035462734    		 2 C12 H11 F N2 O2 InChI=1S/C12H11FN2O2/c1-1
    7-12(16)11-10(14)8(6-15-1
    1)7-4-2-3-5-9(7)13/h2-6,1
    5H,14H2,1H3;
    GWTUPBOJWRLEIN-UHFFFAOYSA-N    		 COC(=O)c1[nH]cc(c1N)c2ccccc2F; c2c(c1cnc
    (C(=O)OC)c1N)c(F)ccc2; COC(=O)c1c(c(c[nH
    ]1)c2ccccc2F)N    		 methyl 3-amino-4-(2-fluorophenyl)-1H-pyrrole-2-carboxylate
    27422
    KW8
    ZINC000000083156    		 1 C13 H16 N2 InChI=1S/C13H16N2/c1-2-11
    -13-10(7-8-14-11)9-5-3-4-
    6-12(9)15-13/h3-6,11,14-1
    5H,2,7-8H2,1H3/t11-/m0/s1;
    FJPPZKPWCBEAMQ-NSHDSACASA-N    		 CCC1c2c(c3ccccc3[nH]2)CCN1; CC[CH]1NCCc2
    c1[nH]c3ccccc23; CC[C@@H]1NCCc2c1[nH]c3c
    cccc23; CC[C@H]1c2c(c3ccccc3[nH]2)CCN1    		 (1~{S})-1-ethyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
    27423
    KW9    		 1 C19 H17 F N2 O4 InChI=1S/C19H17FN2O4/c1-2
    5-16-4-2-3-5-17(16)26-9-8
    -21-19(24)14-11-18(23)22-
    15-10-12(20)6-7-13(14)15/
    h2-7,10-11H,8-9H2,1H3,(H,
    21,24)(H,22,23);
    KKIJAAYVRSUCNW-UHFFFAOYSA-N    		 COc1ccccc1OCCNC(=O)C2=CC(=O)Nc3c2ccc(c3)
    F; COc1ccccc1OCCNC(=O)C2=CC(=O)Nc3cc(F)c
    cc23; COc1ccccc1OCCNC(=O)C1=CC(=O)Nc2cc(
    F)ccc21    		 7-fluoro-N-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
    27424
    KWA
    CHEMBL4567983
    ZINC000004942887    		 2 C12 H11 Cl2 N O InChI=1S/C12H11Cl2NO/c1-1
    5-7-11-2-3-12(16-11)8-4-9
    (13)6-10(14)5-8/h2-6,15H,
    7H2,1H3;
    KVRNDHJOFNNVSM-UHFFFAOYSA-N    		 CNCc1ccc(o1)c2cc(cc(c2)Cl)Cl; CNCc1oc(cc
    1)c2cc(Cl)cc(Cl)c2; c2(cc(c1ccc(CNC)o1)c
    c(c2)Cl)Cl    		 1-[5-(3,5-dichlorophenyl)furan-2-yl]-N-methylmethanamine
    27425
    KWB    		 2 C13 H15 O3 InChI=1S/C13H16O3/c14-12-
    7-6-10(8-11(12)13(15)16)9
    -4-2-1-3-5-9/h6-9,14H,1-5
    H2,(H,15,16)/p-1;
    GZEPXNUXMPYSOQ-UHFFFAOYSA-M    		 Oc1ccc(cc1C([O-])=O)C2CCCCC2; c1cc(c(cc1
    C2CCCCC2)C(=O)[O-])O; [O-]C(=O)c1cc(ccc1
    O)C2CCCCC2    		 5-cyclohexyl-2-hydroxybenzoate
    27426
    KWC
    ZINC000006658090    		 1 C13 H14 F N3 S InChI=1S/C13H14FN3S/c14-1
    1-3-1-10(2-4-11)12-9-18-1
    3(16-12)17-7-5-15-6-8-17/
    h1-4,9,15H,5-8H2;
    DZOSNUNUESTDRS-UHFFFAOYSA-N    		 c1cc(ccc1c2csc(n2)N3CCNCC3)F; Fc1ccc(cc1
    )c1csc(n1)N1CCNCC1; Fc1ccc(cc1)c2csc(n2)
    N3CCNCC3    		 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine
    27427
    KWD
    CHEMBL4562851
    ZINC000002654595    		 2 C12 H7 Cl2 N3 O S InChI=1S/C12H7Cl2N3OS/c13
    -8-2-1-7(5-9(8)14)10-6-19
    -12(16-10)17-11(18)3-4-15
    /h1-2,5-6H,3H2,(H,16,17,1
    8);
    UVZNRMKUEHJMJX-UHFFFAOYSA-N    		 Clc1ccc(cc1Cl)c2csc(NC(=O)CC#N)n2; c1cc(
    c(cc1c2csc(n2)NC(=O)CC#N)Cl)Cl    		 2-cyano-~{N}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamide
    27428
    KWE    		 1 C28 H28 N2 O2 InChI=1S/C28H28N2O2/c31-2
    7-25(20-23-15-6-2-7-16-23
    )26(28(32)30(27)21-24-17-
    8-3-9-18-24)29-19-11-10-1
    4-22-12-4-1-5-13-22/h1-9,
    12-13,15-18,29H,10-11,14,
    19-21H2;
    QPFLANLQMKUFTC-UHFFFAOYSA-N    		 O=C1N(Cc2ccccc2)C(=O)C(=C1Cc3ccccc3)NCCC
    Cc4ccccc4; c1ccc(cc1)CCCCNC2=C(C(=O)N(C2
    =O)Cc3ccccc3)Cc4ccccc4    		 3-(4-phenylbutylamino)-1,4-bis(phenylmethyl)pyrrole-2,5-dione
    27429
    KWF
    CHEMBL5189981    		 2 C37 H35 N9 O13 P2 InChI=1S/C37H35N9O13P2/c3
    8-31-25-22(19-8-5-18(6-9-
    19)21-10-7-17-3-1-2-4-20(
    17)11-21)12-45(32(25)41-1
    5-40-31)35-28(48)29-24(57
    -35)14-55-61(52,53)59-30-
    27(47)23(13-54-60(50,51)5
    8-29)56-36(30)46-16-42-26
    -33(46)43-37(39)44-34(26)
    49/h1-12,15-16,23-24,27-3
    0,35-36,47-48H,13-14H2,(H
    ,50,51)(H,52,53)(H2,38,40
    ,41)(H3,39,43,44,49)/t23-
    ,24-,27-,28-,29-,30-,35-,
    36-/m1/s1;
    GFAYSQUXBCIDJM-NXVDNDCWSA-N    		 c1ccc2cc(ccc2c1)c3ccc(cc3)c4cn(c5c4c(ncn
    5)N)C6C(C7C(O6)COP(=O)(OC8C(C(COP(=O)(O7
    )O)OC8n9cnc1c9NC(=NC1=O)N)O)O)O; c1ccc2c
    c(ccc2c1)c3ccc(cc3)c4cn(c5c4c(ncn5)N)[C@
    H]6[C@@H]([C@H]7[C@H](O6)COP(=O)(O[C@@H]
    8[C@@H]([C@@H](COP(=O)(O7)O)O[C@H]8n9cnc
    1c9NC(=NC1=O)N)O)O)O; NC1=NC(=O)c2ncn([C
    @@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O
    )[C@@H](O[C@@H]5CO[P](O)(=O)O[C@@H]3[C@@
    H]4O)n6cc(c7ccc(cc7)c8ccc9ccccc9c8)c%10c
    (N)ncnc6%10)c2N1; NC1=NC(=O)c2ncn([CH]3O
    [CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]
    5CO[P](O)(=O)O[CH]3[CH]4O)n6cc(c7ccc(cc7
    )c8ccc9ccccc9c8)c%10c(N)ncnc6%10)c2N1    		 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-naphthalen-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one;
    2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-naphthalen-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one
    27430
    KWG    		 1 C19 H13 N O2 InChI=1S/C19H13NO2/c21-19
    (22)17-10-6-9-16(18(17)20
    -13-4-5-14-20)12-11-15-7-
    2-1-3-8-15/h1-10,13-14H,(
    H,21,22);
    HJQNYWHFUNEICK-UHFFFAOYSA-N    		 c3c(C#Cc1cccc(C(O)=O)c1n2cccc2)cccc3; c1
    ccc(cc1)C#Cc2cccc(c2n3cccc3)C(=O)O; OC(=
    O)c1cccc(C#Cc2ccccc2)c1n3cccc3    		 3-(phenylethynyl)-2-(1H-pyrrol-1-yl)benzoic acid
    27431
    KWH
    ZINC000014724463    		 1 C14 H18 N2 InChI=1S/C14H18N2/c1-2-5-
    13-14-11(8-9-15-13)10-6-3
    -4-7-12(10)16-14/h3-4,6-7
    ,13,15-16H,2,5,8-9H2,1H3/
    t13-/m0/s1;
    BBOAWHADGQBLBD-ZDUSSCGKSA-N    		 CCC[C@H]1c2c(c3ccccc3[nH]2)CCN1; CCC[C@@
    H]1NCCc2c1[nH]c3ccccc23; CCCC1c2c(c3cccc
    c3[nH]2)CCN1; CCC[CH]1NCCc2c1[nH]c3ccccc
    23    		 (1~{S})-1-propyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
    27432
    KWI    		 1 C18 H16 Cl N7 O2 InChI=1S/C18H16ClN7O2/c1-
    24-15-12(16(27)20-17-21-2
    2-23-25(17)2)7-5-9-14(15)
    26(18(24)28)10-11-6-3-4-8
    -13(11)19/h3-9H,10H2,1-2H
    3,(H,20,21,23,27);
    OPUWTTQBFQVNFW-UHFFFAOYSA-N    		 Cn1nnnc1NC(=O)c2cccc3N(Cc4ccccc4Cl)C(=O)
    N(C)c23; Cn1c(nnn1)NC(=O)c2cccc3c2N(C(=O
    )N3Cc4ccccc4Cl)C    		 1-[(2-chlorophenyl)methyl]-3-methyl-N-(1-methyl-1,2,3,4-tetrazol-5-yl)-2-oxidanylidene-benzimidazole-4-carboxamide
    27433
    KWJ    		 4 C20 H17 N7 O2 InChI=1S/C20H17N7O2/c1-4-
    8-26-12(3)19(29)27(9-5-2)
    16-11-21-20(23-17(16)26)2
    2-13-6-7-14-15(10-13)24-2
    5-18(14)28/h1-2,6-7,10-12
    H,8-9H2,3H3,(H,21,22,23)(
    H2,24,25,28)/t12-/m1/s1;
    GDTXGHSGLKEJJP-GFCCVEGCSA-N    		 C[C@@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3ccc4c(
    c3)NNC4=O)CC#C; CC1C(=O)N(c2cnc(nc2N1CC#
    C)Nc3ccc4c(c3)NNC4=O)CC#C; C4(=O)C(C)N(C
    C#C)c3nc(Nc1cc2c(cc1)C(=O)NN2)ncc3N4CC#C
    ; C[C@H]1N(CC#C)c2nc(Nc3ccc4C(=O)NNc4c3)
    ncc2N(CC#C)C1=O; C[CH]1N(CC#C)c2nc(Nc3cc
    c4C(=O)NNc4c3)ncc2N(CC#C)C1=O    		 (7R)-7-methyl-2-[(3-oxo-2,3-dihydro-1H-indazol-6-yl)amino]-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
    27434
    KWK
    CHEMBL1779178    		 10 C15 H22 N2 InChI=1S/C15H22N2/c1-12(2
    )7-9-16-10-8-13-11-17-15-
    6-4-3-5-14(13)15/h3-6,11-
    12,16-17H,7-10H2,1-2H3;
    LNPTWYDXPVIVFZ-UHFFFAOYSA-N    		 CC(C)CCNCCc1c[nH]c2ccccc12; CC(C)CCNCCc1
    c[nH]c2c1cccc2    		 ~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-butan-1-amine
    27435
    KWL    		 0 C19 H22 N6 InChI=1S/C19H22N6/c1-2-17
    -18(24-6-5-23-17)11-15(1)
    12-22-14-16-13-21-4-3-19(
    16)25-9-7-20-8-10-25/h1-6
    ,11,13,20,22H,7-10,12,14H
    2;
    XFJFERUVHIMWDN-UHFFFAOYSA-N    		 c1cc2c(cc1CNCc3cnccc3N4CCNCC4)nccn2; c1n
    ccc(c1CNCc1cc2nccnc2cc1)N1CCNCC1; C1CN(C
    CN1)c2ccncc2CNCc3ccc4nccnc4c3    		 1-[4-(piperazin-1-yl)pyridin-3-yl]-N-[(quinoxalin-6-yl)methyl]methanamine
    27436
    KWM    		 1 C36 H49 N9 O16 P2 InChI=1S/C36H49N9O16P2/c1
    -18-8-22-23(9-19(18)2)44(
    16-41-36(53)43-28(49)11-2
    1(10-27(48)42-22)20-6-4-3
    -5-7-20)12-24(46)30(50)25
    (47)13-58-62(54,55)61-63(
    56,57)59-14-26-31(51)32(5
    2)35(60-26)45-17-40-29-33
    (37)38-15-39-34(29)45/h3-
    9,15,17,21,24-27,30-32,35
    ,42,46-48,50-52H,10-14,16
    H2,1-2H3,(H,54,55)(H,56,5
    7)(H2,37,38,39)(H2,41,43,
    49,53)/t21-,24-,25+,26+,2
    7+,30-,31+,32+,35+/m0/s1;
    SBYKCXFDZHDKMO-WNNJLNMTSA-N    		 Cc1cc2N[C@H](O)C[C@@H](CC(=O)NC(=O)NCN(C
    [C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P]
    (O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n
    4cnc5c(N)ncnc45)c2cc1C)c6ccccc6; Cc1cc2N
    [CH](O)C[CH](CC(=O)NC(=O)NCN(C[CH](O)[CH
    ](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]
    3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)c2
    cc1C)c6ccccc6; O=C1NC(=O)NCN(c3c(NC(CC(C
    1)c2ccccc2)O)cc(C)c(C)c3)CC(O)C(O)C(O)CO
    P(=O)(O)OP(=O)(O)OCC4OC(C(C4O)O)n5cnc6c5
    ncnc6N; Cc1cc2c(cc1C)N(CNC(=O)NC(=O)CC(C
    C(N2)O)c3ccccc3)CC(C(C(COP(=O)(O)OP(=O)(
    O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O;
    Cc1cc2c(cc1C)N(CNC(=O)NC(=O)C[C@H](C[C@
    H](N2)O)c3ccccc3)C[C@@H]([C@@H]([C@@H](C
    OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([
    C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[(9~{S},11~{R})-15,16-dimethyl-11-oxidanyl-5,7-bis(oxidanylidene)-9-phenyl-2,4,6,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate;
    GSK2879552
    27437
    KWN    		 3 C21 H21 F3 N4 O2 InChI=1S/C21H21F3N4O2/c1-
    9-3-4-10(2)17(16(9)21(29)
    30)27-20-15(24)8-26-19(28
    -20)13-7-25-18-12(13)5-11
    (22)6-14(18)23/h5-10,16-1
    7,25H,3-4H2,1-2H3,(H,29,3
    0)(H,26,27,28)/t9-,10+,16
    +,17+/m1/s1;
    HENNGHMYDSBUNC-SBJSHCRGSA-N    		 CC1CCC(C(C1C(=O)O)Nc2c(cnc(n2)c3c[nH]c4c
    3cc(cc4F)F)F)C; C[C@H]1CC[C@@H](C)[C@@H]
    ([C@H]1Nc2nc(ncc2F)c3c[nH]c4c(F)cc(F)cc3
    4)C(O)=O; C[C@@H]1CC[C@@H]([C@@H]([C@H]1
    C(=O)O)Nc2c(cnc(n2)c3c[nH]c4c3cc(cc4F)F)
    F)C; C[CH]1CC[CH](C)[CH]([CH]1Nc2nc(ncc2
    F)c3c[nH]c4c(F)cc(F)cc34)C(O)=O    		 (1~{S},2~{S},3~{S},6~{R})-2-[[2-[5,7-bis(fluoranyl)-1~{H}-indol-3-yl]-5-fluoranyl-pyrimidin-4-yl]amino]-3,6-dimethyl-cyclohexane-1-carboxylic acid
    27438
    KWO
    CHEMBL5187347    		 2 C33 H33 N9 O13 P2 InChI=1S/C33H33N9O13P2/c3
    4-27-21-18(17-8-6-16(7-9-
    17)15-4-2-1-3-5-15)10-41(
    28(21)37-13-36-27)31-24(4
    4)25-20(53-31)12-51-57(48
    ,49)55-26-23(43)19(11-50-
    56(46,47)54-25)52-32(26)4
    2-14-38-22-29(42)39-33(35
    )40-30(22)45/h1-10,13-14,
    19-20,23-26,31-32,43-44H,
    11-12H2,(H,46,47)(H,48,49
    )(H2,34,36,37)(H3,35,39,4
    0,45)/t19-,20-,23-,24-,25
    -,26-,31-,32-/m1/s1;
    KGCQPNZLZFAINN-YHOFCQOESA-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]3[CH]4O)n6cc(c7ccc(cc7)c8ccccc8)c9c
    (N)ncnc69; c1ccc(cc1)c2ccc(cc2)c3cn(c4c3
    c(ncn4)N)[C@H]5[C@@H]([C@H]6[C@H](O5)COP
    (=O)(O[C@@H]7[C@@H]([C@@H](COP(=O)(O6)O)
    O[C@H]7n8cnc9c8N=C(NC9=O)N)O)O)O; NC1=Nc
    2n(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]3[C@@H]4O)n6cc(c7ccc(cc7)c8c
    cccc8)c9c(N)ncnc69; c1ccc(cc1)c2ccc(cc2)
    c3cn(c4c3c(ncn4)N)C5C(C6C(O5)COP(=O)(OC7
    C(C(COP(=O)(O6)O)OC7n8cnc9c8N=C(NC9=O)N)
    O)O)O    		 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one;
    2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one
    27439
    KWP    		 2 C17 H16 Cl2 N4 O2 InChI=1S/C17H16Cl2N4O2/c1
    8-14-2-1-13(9-15(14)19)23
    -10-12(5-8-24)16(22-23)21
    -17(25)11-3-6-20-7-4-11/h
    1-4,6-7,9,12,24H,5,8,10H2
    ,(H,21,22,25)/t12-/m0/s1;
    XHACMMNMQIKLAQ-LBPRGKRZSA-N    		 OCC[C@H]1CN(N=C1NC(=O)c2ccncc2)c3ccc(Cl)
    c(Cl)c3; c1cc(c(cc1N2CC(C(=N2)NC(=O)c3cc
    ncc3)CCO)Cl)Cl; OCC[CH]1CN(N=C1NC(=O)c2c
    cncc2)c3ccc(Cl)c(Cl)c3; c1cc(c(cc1N2C[C@
    @H](C(=N2)NC(=O)c3ccncc3)CCO)Cl)Cl    		 ~{N}-[(4~{S})-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-4-carboxamide
    27440
    KWQ    		 1 C15 H20 N2 InChI=1S/C15H20N2/c1-10(2
    )9-14-15-12(7-8-16-14)11-
    5-3-4-6-13(11)17-15/h3-6,
    10,14,16-17H,7-9H2,1-2H3/
    t14-/m0/s1;
    XGCZMXRLVHTZLR-AWEZNQCLSA-N    		 CC(C)C[CH]1NCCc2c1[nH]c3ccccc23; CC(C)C[
    C@@H]1NCCc2c1[nH]c3ccccc23; CC(C)CC1c2c(
    c3ccccc3[nH]2)CCN1; CC(C)C[C@H]1c2c(c3cc
    ccc3[nH]2)CCN1    		 (1~{S})-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
    27441
    KWR    		 1 C16 H15 N3 O3 InChI=1S/C16H15N3O3/c20-1
    4(7-11-3-2-6-17-10-11)18-
    12-4-1-5-13(8-12)22-16-9-
    15(21)19-16/h1-6,8,10,16H
    ,7,9H2,(H,18,20)(H,19,21)
    /t16-/m0/s1;
    OCMQJJQEZJQFRH-INIZCTEOSA-N    		 O=C1C[C@@H](N1)Oc2cccc(NC(=O)Cc3cccnc3)c
    2; O=C1C[CH](N1)Oc2cccc(NC(=O)Cc3cccnc3)
    c2; O=C(Cc1cccnc1)Nc1cccc(c1)OC1CC(=O)N1
    ; c1cc(cc(c1)OC2CC(=O)N2)NC(=O)Cc3cccnc3
    ; c1cc(cc(c1)O[C@H]2CC(=O)N2)NC(=O)Cc3cc
    cnc3    		 N-(3-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyridin-3-yl)acetamide
    27442
    KWS
    ZINC000098209093    		 0 C9 H13 N3 O4 InChI=1S/C9H13N3O4/c1-4-9
    (16)12(3-6(14)15)8(11-4)7
    (10)5(2)13/h5,7,13H,1,3,1
    0H2,2H3,(H,14,15)/t5-,7+/
    m1/s1;
    XVNVRKWEENONTK-VDTYLAMSSA-N    		 CC(C(C1=NC(=C)C(=O)N1CC(=O)O)N)O; C[CH](
    O)[CH](N)C1=NC(=C)C(=O)N1CC(O)=O; O=C1C(
    \N=C(N1CC(=O)O)C(N)C(O)C)=C; C[C@H]([C@@
    H](C1=NC(=C)C(=O)N1CC(=O)O)N)O; C[C@@H](
    O)[C@H](N)C1=NC(=C)C(=O)N1CC(O)=O    		 {2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
    PEPTIDE DERIVED CHROMOPHORE
    27443
    KWT
    CHEMBL428496
    DB08059
    ZINC000001619592    		 4 C23 H24 O8 InChI=1S/C23H24O8/c1-10(2
    4)30-13-7-22(2)12(5-6-14(
    22)25)16-18(13)23(3)15(9-
    28-4)31-21(27)11-8-29-20(
    17(11)23)19(16)26/h8,12-1
    3,15H,5-7,9H2,1-4H3/t12-,
    13+,15+,22-,23-/m0/s1;
    QDLHCMPXEPAAMD-QAIWCSMKSA-N    		 O=C3c2occ1C(=O)OC(C(c12)(C5=C3C4C(C(=O)C
    C4)(C)CC5OC(=O)C)C)COC; COC[CH]1OC(=O)c2
    coc3C(=O)C4=C([CH](C[C]5(C)[CH]4CCC5=O)O
    C(C)=O)[C]1(C)c23; CC(=O)O[C@@H]1C[C@]2(
    [C@@H](CCC2=O)C3=C1[C@@]4(c5c(coc5C3=O)C
    (=O)O[C@@H]4COC)C)C; COC[C@H]1OC(=O)c2co
    c3C(=O)C4=C([C@@H](C[C@@]5(C)[C@H]4CCC5=
    O)OC(C)=O)[C@]1(C)c23; CC(=O)OC1CC2(C(CC
    C2=O)C3=C1C4(c5c(coc5C3=O)C(=O)OC4COC)C)
    C    		 (1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)METHYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-DECAHYDRO-3H-FURO[4, 3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-11-YL ACETATE;
    [1S-(1A,6BA,9AB,11A,11BB)]-11-(ACETYLOXY)-1,6B,7,8,9A,10,11,11B-OCTAHYDRO-1-(METHOXYMETHLY) -9A,11B-DIMETHYL-3H-FURO[4,3,2-DE]INDENL[4,5-H]-2-BENZOPYRAN-3,6,9,TRIONE;
    WORTMANNIN
    27444
    KWU
    ZINC000014628728    		 0 C10 H11 N3 InChI=1S/C10H11N3/c1-11-7
    -8-2-3-9-10(6-8)13-5-4-12
    -9/h2-6,11H,7H2,1H3;
    QRZKMXOFPHWLCH-UHFFFAOYSA-N    		 CNCc1ccc2nccnc2c1; CNCc1cc2nccnc2cc1; CN
    Cc1ccc2c(c1)nccn2    		 N-methyl-1-(quinoxalin-6-yl)methanamine
    27445
    KWV
    CHEMBL4471351    		 2 C11 H11 Cl2 N3 O InChI=1S/C11H11Cl2N3O/c1-
    7(17)14-11-4-5-16(15-11)8
    -2-3-9(12)10(13)6-8/h2-3,
    6H,4-5H2,1H3,(H,14,15,17);
    CQPBYZABXGBFMI-UHFFFAOYSA-N    		 CC(=O)NC1=NN(CC1)c2ccc(c(c2)Cl)Cl; CC(=O
    )NC1=NN(CC1)c2ccc(Cl)c(Cl)c2    		 ~{N}-[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamide
    27446
    KWW
    CHEMBL5086563    		 1 C19 H18 Cl2 N4 O InChI=1S/C19H18Cl2N4O/c20
    -16-7-6-14(10-17(16)21)18
    -15(12-25(24-18)9-8-22)19
    (26)23-11-13-4-2-1-3-5-13
    /h1-7,10,12H,8-9,11,22H2,
    (H,23,26);
    SGRJJBWZENVDRI-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)c2cn(nc2c3ccc(c(c3)Cl)C
    l)CCN; NCCn1cc(C(=O)NCc2ccccc2)c(n1)c3cc
    c(Cl)c(Cl)c3    		 1-(2-azanylethyl)-3-(3,4-dichlorophenyl)-~{N}-(phenylmethyl)pyrazole-4-carboxamide
    27447
    KWX
    ZINC000004724920    		 1 C14 H15 Cl F N O3 InChI=1S/C14H15ClFNO3/c15
    -11-7-8(5-6-12(11)16)17-1
    3(18)9-3-1-2-4-10(9)14(19
    )20/h5-7,9-10H,1-4H2,(H,1
    7,18)(H,19,20)/t9-,10+/m0
    /s1;
    YFVRICTZIFANOE-VHSXEESVSA-N    		 OC(=O)[C@H]1CCCC[C@@H]1C(=O)Nc2ccc(F)c(C
    l)c2; c1cc(c(cc1NC(=O)[C@H]2CCCC[C@H]2C(
    =O)O)Cl)F; OC(=O)[CH]1CCCC[CH]1C(=O)Nc2c
    cc(F)c(Cl)c2; c1cc(c(cc1NC(=O)C2CCCCC2C(
    =O)O)Cl)F; OC(=O)C1CCCCC1C(=O)Nc1ccc(F)c
    (Cl)c1    		 (1S,2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
    27448
    KWY
    CHEMBL1475114
    ZINC000008598819    		 1 C26 H25 N3 O InChI=1S/C26H25N3O/c1-26(
    2,3)21-16-14-20(15-17-21)
    25(30)27-24-18-23(19-10-6
    -4-7-11-19)28-29(24)22-12
    -8-5-9-13-22/h4-18H,1-3H3
    ,(H,27,30);
    GTSXKUJFTQTICP-UHFFFAOYSA-N    		 CC(c4ccc(C(=O)Nc3cc(c1ccccc1)nn3c2ccccc2
    )cc4)(C)C; CC(C)(C)c1ccc(cc1)C(=O)Nc2cc(
    nn2c3ccccc3)c4ccccc4    		 4-tert-butyl-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
    27449
    KWZ
    CHEMBL1084400
    ZINC000049047453    		 1 C20 H21 F3 N4 InChI=1S/C20H21F3N4/c21-2
    0(22,23)16-7-4-6-15(12-16
    )18-13-17(25-19(14-24)26-
    18)8-5-11-27-9-2-1-3-10-2
    7/h4,6-7,12-13H,1-3,5,8-1
    1H2;
    XGXDWBUGQKHTSH-UHFFFAOYSA-N    		 FC(F)(F)c1cccc(c1)c2cc(CCCN3CCCCC3)nc(n2
    )C#N; c1cc(cc(c1)C(F)(F)F)c2cc(nc(n2)C#N
    )CCCN3CCCCC3    		 4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
    27450
    KX0
    CHEMBL5314430
    DB17384    		 4 C20 H19 Cl N6 O InChI=1S/C20H19ClN6O/c1-1
    2-18-20(26-25-12)23-16-10
    -17(27-6-8-28-9-7-27)22-1
    1-14(16)19(24-18)13-4-2-3
    -5-15(13)21/h2-5,10-11H,6
    -9H2,1H3,(H2,23,25,26);
    DQFCVOOFMXEPOC-UHFFFAOYSA-N    		 Cc1c2c(n[nH]1)Nc3cc(ncc3C(=N2)c4ccccc4Cl
    )N5CCOCC5; Cc1[nH]nc2Nc3cc(ncc3C(=Nc12)c
    4ccccc4Cl)N5CCOCC5    		 Tinengotinib;
    4-[9-(2-chlorophenyl)-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3,6,8,11,13-hexaen-13-yl]morpholine
    27451
    KX1
    CHEMBL1084403
    ZINC000038216728    		 1 C20 H30 N4 InChI=1S/C20H30N4/c21-16-
    20-22-18(11-8-14-24-12-6-
    3-7-13-24)15-19(23-20)17-
    9-4-1-2-5-10-17/h15,17H,1
    -14H2;
    UTNIKRVBYGTXDR-UHFFFAOYSA-N    		 c1c(nc(nc1C2CCCCCC2)C#N)CCCN3CCCCC3; N#C
    c1nc(CCCN2CCCCC2)cc(n1)C3CCCCCC3    		 4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile
    27452
    KX2
    CHEMBL505400
    ZINC000150344340    		 5 C34 H50 N4 O8 InChI=1S/C34H50N4O8/c1-20
    -16-24-29(36-12-15-38-13-
    7-8-14-38)26(39)19-25(31(
    24)41)37-33(42)21(2)10-9-
    11-27(44-5)32(46-34(35)43
    )23(4)18-22(3)30(40)28(17
    -20)45-6/h9-11,18-20,22,2
    7-28,30,32,36,40H,7-8,12-
    17H2,1-6H3,(H2,35,43)(H,3
    7,42)/b11-9-,21-10+,23-18
    +/t20-,22+,27+,28+,30-,32
    +/m1/s1;
    MNMYYWFEPBLDKF-JEVRCCDFSA-N    		 CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)
    C(=C(C1)C2=O)NCCN3CCCC3)C)OC)OC(=O)N)C)C
    )O)OC; C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(
    /[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C
    (=C(C1)C2=O)NCCN3CCCC3)/C)OC)OC(=O)N)\C)
    C)O)OC; CO[C@H]1C[C@H](C)CC2=C(NCCN3CCCC
    3)C(=O)C=C(NC(=O)/C(=C/C=C\[C@H](OC)[C@@
    H](OC(N)=O)/C(=C/[C@H](C)[C@H]1O)C)C)C2=
    O; CO[CH]1C[CH](C)CC2=C(NCCN3CCCC3)C(=O)
    C=C(NC(=O)C(=CC=C[CH](OC)[CH](OC(N)=O)C(
    =C[CH](C)[CH]1O)C)C)C2=O; O=C2C3=C(NCCN1
    CCCC1)C(=O)C=C2NC(=O)C(=CC=CC(OC)C(OC(=O
    )N)C(=CC(C)C(O)C(OC)CC(C)C3)C)C    		 (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-{[2-(pyrrolidin-1-yl)ethyl]amino}-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
    27453
    KX3
    ZINC000014628730    		 0 C9 H9 N3 InChI=1S/C9H9N3/c10-6-7-1
    -2-8-9(5-7)12-4-3-11-8/h1
    -5H,6,10H2;
    LNYPHLYYOBNSPF-UHFFFAOYSA-N    		 c1cc2c(cc1CN)nccn2; NCc1ccc2nccnc2c1; NC
    c1cc2nccnc2cc1    		 1-(quinoxalin-6-yl)methanamine
    27454
    KX5
    CHEMBL5082195    		 1 C21 H19 Cl2 N3 O3 InChI=1S/C21H19Cl2N3O3/c2
    2-17-7-6-15(12-18(17)23)2
    0-16(13-26(25-20)11-9-19(
    27)28)21(29)24-10-8-14-4-
    2-1-3-5-14/h1-7,12-13H,8-
    11H2,(H,24,29)(H,27,28);
    WJCVJAAKDIWERJ-UHFFFAOYSA-N    		 c1ccc(cc1)CCNC(=O)c2cn(nc2c3ccc(c(c3)Cl)
    Cl)CCC(=O)O; OC(=O)CCn1cc(C(=O)NCCc2cccc
    c2)c(n1)c3ccc(Cl)c(Cl)c3    		 3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid
    27455
    KX7
    CHEMBL258405
    ZINC000000620751    		 20 C16 H13 N3 O4 InChI=1S/C16H13N3O4/c20-1
    5-7-2-1-6-14(15)18-9-8-13
    (17-16(18)21)11-4-3-5-12(
    10-11)19(22)23/h1-8,10,20
    H,9H2,(H,17,21);
    RCEFMOGVOYEGJN-UHFFFAOYSA-N    		 c1ccc(c(c1)N2CC=C(NC2=O)c3cccc(c3)[N+](=
    O)[O-])O; Oc1ccccc1N2CC=C(NC2=O)c3cccc(c
    3)[N+]([O-])=O; C1C=C(NC(N1c2ccccc2O)=O)
    c3cc(ccc3)[N+]([O-])=O    		 Icilin;
    3-(2-hydroxyphenyl)-6-(3-nitrophenyl)-3,4-dihydropyrimidin-2(1H)-one
    27456
    KX8
    CHEMBL5089646    		 1 C21 H19 Cl2 N3 O3 InChI=1S/C21H19Cl2N3O3/c2
    2-17-9-8-15(11-18(17)23)2
    0-16(13-26(25-20)10-4-7-1
    9(27)28)21(29)24-12-14-5-
    2-1-3-6-14/h1-3,5-6,8-9,1
    1,13H,4,7,10,12H2,(H,24,2
    9)(H,27,28);
    OVYIHVKAGNTCMO-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)c2cn(nc2c3ccc(c(c3)Cl)C
    l)CCCC(=O)O; OC(=O)CCCn1cc(C(=O)NCc2cccc
    c2)c(n1)c3ccc(Cl)c(Cl)c3    		 4-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]butanoic acid
    27457
    KX9    		 1 C17 H15 Cl N4 O InChI=1S/C17H15ClN4O/c1-1
    2(13-4-2-5-14(18)10-13)17
    (23)21-15-11-19-8-6-16(15
    )22-9-3-7-20-22/h2-12H,1H
    3,(H,21,23)/t12-/m1/s1;
    LMUJWKIRCRWFKF-GFCCVEGCSA-N    		 C[CH](C(=O)Nc1cnccc1n2cccn2)c3cccc(Cl)c3
    ; C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cc
    cn3; Clc1cccc(c1)C(C)C(=O)Nc1cnccc1n1ccc
    n1; CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cccn
    3; C[C@@H](C(=O)Nc1cnccc1n2cccn2)c3cccc(
    Cl)c3    		 (2R)-2-(3-chlorophenyl)-N-[(4M)-4-(1H-pyrazol-1-yl)pyridin-3-yl]propanamide
    27458
    KXA
    CHEMBL1909991
    ZINC000034804215    		 2 C22 H19 Cl2 N3 O2 InChI=1S/C22H19Cl2N3O2/c1
    -12-15(10-25)20(14-8-7-13
    (23)9-17(14)24)16-11-27(2
    2(28)21(16)26-12)18-5-3-4
    -6-19(18)29-2/h3-9H,10-11
    ,25H2,1-2H3;
    YFKUZVBMNGNFRI-UHFFFAOYSA-N    		 Cc1c(c(c2c(n1)C(=O)N(C2)c3ccccc3OC)c4ccc
    (cc4Cl)Cl)CN; COc1ccccc1N2Cc3c(nc(C)c(CN
    )c3c4ccc(Cl)cc4Cl)C2=O; Clc4ccc(c2c(c(nc
    3C(=O)N(c1ccccc1OC)Cc23)C)CN)c(Cl)c4    		 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one
    27459
    KXB
    CHEMBL1910114
    ZINC000034804770    		 2 C18 H19 Cl2 N3 O2 InChI=1S/C18H19Cl2N3O2/c1
    -10-13(8-21)16(12-4-3-11(
    19)7-15(12)20)14-9-23(5-6
    -25-2)18(24)17(14)22-10/h
    3-4,7H,5-6,8-9,21H2,1-2H3;
    CLNAIMPDNPYUGV-UHFFFAOYSA-N    		 Clc3ccc(c1c(c(nc2C(=O)N(Cc12)CCOC)C)CN)c
    (Cl)c3; Cc1c(c(c2c(n1)C(=O)N(C2)CCOC)c3c
    cc(cc3Cl)Cl)CN; COCCN1Cc2c(nc(C)c(CN)c2c
    3ccc(Cl)cc3Cl)C1=O    		 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one
    27460
    KXC    		 0 C13 H18 N4 InChI=1S/C13H18N4/c1-17(2
    )8-7-14-10-11-3-4-12-13(9
    -11)16-6-5-15-12/h3-6,9,1
    4H,7-8,10H2,1-2H3;
    OZUJBFNDMZPDCX-UHFFFAOYSA-N    		 CN(C)CCNCc1ccc2nccnc2c1; CN(C)CCNCc1cc2n
    ccnc2cc1; CN(C)CCNCc1ccc2c(c1)nccn2    		 6-methylquinoxaline
    27461
    KXD
    CHEMBL5172826    		 2 C38 H37 N9 O14 P2 InChI=1S/C38H37N9O14P2/c3
    9-32-26-22(20-10-8-18(9-1
    1-20)13-55-23-7-3-5-19-4-
    1-2-6-21(19)23)12-46(33(2
    6)42-16-41-32)36-29(49)30
    -25(59-36)15-57-63(53,54)
    61-31-28(48)24(14-56-62(5
    1,52)60-30)58-37(31)47-17
    -43-27-34(47)44-38(40)45-
    35(27)50/h1-12,16-17,24-2
    5,28-31,36-37,48-49H,13-1
    5H2,(H,51,52)(H,53,54)(H2
    ,39,41,42)(H3,40,44,45,50
    )/t24-,25-,28-,29-,30-,31
    -,36-,37-/m1/s1;
    DBFLURMMWIAUJW-DANBCEJISA-N    		 c1ccc2c(c1)cccc2OCc3ccc(cc3)c4cn(c5c4c(n
    cn5)N)[C@H]6[C@@H]([C@H]7[C@H](O6)COP(=O
    )(O[C@@H]8[C@@H]([C@@H](COP(=O)(O7)O)O[C
    @H]8n9cnc1c9NC(=NC1=O)N)O)O)O; NC1=NC(=O
    )c2ncn([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]
    5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C
    @@H]3[C@@H]4O)n6cc(c7ccc(COc8cccc9ccccc8
    9)cc7)c%10c(N)ncnc6%10)c2N1; c1ccc2c(c1)
    cccc2OCc3ccc(cc3)c4cn(c5c4c(ncn5)N)C6C(C
    7C(O6)COP(=O)(OC8C(C(COP(=O)(O7)O)OC8n9c
    nc1c9NC(=NC1=O)N)O)O)O; NC1=NC(=O)c2ncn(
    [CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH]
    (O[CH]5CO[P](O)(=O)O[CH]3[CH]4O)n6cc(c7c
    cc(COc8cccc9ccccc89)cc7)c%10c(N)ncnc6%10
    )c2N1    		 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-[4-(naphthalen-1-yloxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one
    27462
    KXE
    CHEMBL5082276    		 1 C20 H17 Cl2 N3 O3 InChI=1S/C20H17Cl2N3O3/c2
    1-16-7-6-14(10-17(16)22)1
    9-15(12-25(24-19)9-8-18(2
    6)27)20(28)23-11-13-4-2-1
    -3-5-13/h1-7,10,12H,8-9,1
    1H2,(H,23,28)(H,26,27);
    CUCOXONJQDYURW-UHFFFAOYSA-N    		 OC(=O)CCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc(
    Cl)c(Cl)c3; c1ccc(cc1)CNC(=O)c2cn(nc2c3c
    cc(c(c3)Cl)Cl)CCC(=O)O    		 3-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]propanoic acid
    27463
    KXF    		 1 C14 H14 N2 O2 InChI=1S/C14H14N2O2/c1-10
    -5-6-15-9-13(10)16-14(18)
    8-11-3-2-4-12(17)7-11/h2-
    7,9,17H,8H2,1H3,(H,16,18);
    JOMCPDPKDFHNEK-UHFFFAOYSA-N    		 Cc1ccncc1NC(=O)Cc2cccc(c2)O; O=C(Nc1cncc
    c1C)Cc1cccc(O)c1; Cc1ccncc1NC(=O)Cc2cccc
    (O)c2    		 2-(3-hydroxyphenyl)-N-(4-methylpyridin-3-yl)acetamide
    27464
    KXG    		 2 C15 H23 N5 O13 P2 S InChI=1S/C15H23N5O13P2S/c
    16-12-7-13(18-3-17-12)20(
    4-19-7)14-10(23)8(21)5(31
    -14)1-29-34(25,26)33-35(2
    7,28)30-2-6-9(22)11(24)15
    (36)32-6/h3-6,8-11,14-15,
    21-24,36H,1-2H2,(H,25,26)
    (H,27,28)(H2,16,17,18)/t5
    -,6-,8-,9-,10-,11-,14-,15
    -/m1/s1;
    AIFODOLMLYAQQN-KEOHHSTQSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)OP(=O)(O)OCC4[C@H]([C@H
    ]([C@H](O4)S)O)O)O)O)N; c1nc(c2c(n1)n(cn
    2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(
    C(O4)S)O)O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]
    3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O
    [C@H](S)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3
    O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=
    O)O[P](O)(=O)OC[CH]4O[CH](S)[CH](O)[CH]4
    O)[CH](O)[CH]3O; C2(C(C(C(COP(=O)(O)OP(=
    O)(O)OCC1C(C(C(O1)S)O)O)O2)O)O)n4c3c(c(n
    cn3)N)nc4    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-sulfanyl-oxolan-2-yl]methyl hydrogen phosphate
    27465
    KXH
    CHEMBL5090029    		 1 C16 H19 Cl2 N3 O2 InChI=1S/C16H19Cl2N3O2/c1
    -2-23-16(22)12-10-21(8-4-
    3-7-19)20-15(12)11-5-6-13
    (17)14(18)9-11/h5-6,9-10H
    ,2-4,7-8,19H2,1H3;
    XOCDXRVHDVXMSJ-UHFFFAOYSA-N    		 CCOC(=O)c1cn(nc1c2ccc(c(c2)Cl)Cl)CCCCN;
    CCOC(=O)c1cn(CCCCN)nc1c2ccc(Cl)c(Cl)c2    		 ethyl 1-(4-azanylbutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate
    27466
    KXJ    		 2 C31 H53 N3 O4 S InChI=1S/C31H53N3O4S/c1-2
    -3-4-5-6-7-8-9-10-11-15-2
    1-30(39)32-23-17-16-20-28
    (34-29(36)22-25-38-26-24-
    35)31(37)33-27-18-13-12-1
    4-19-27/h12-14,18-19,28,3
    5H,2-11,15-17,20-26H2,1H3
    ,(H,32,39)(H,33,37)(H,34,
    36)/t28-/m0/s1;
    IGGXAEJVAQDTLQ-NDEPHWFRSA-N    		 CCCCCCCCCCCCCC(=S)NCCCC[C@@H](C(=O)Nc1cc
    ccc1)NC(=O)CCOCCO; CCCCCCCCCCCCCC(=S)NCC
    CC[CH](NC(=O)CCOCCO)C(=O)Nc1ccccc1; C(Nc
    1ccccc1)(=O)C(CCCCNC(CCCCCCCCCCCCC)=S)NC
    (=O)CCOCCO; CCCCCCCCCCCCCC(=S)NCCCCC(C(=
    O)Nc1ccccc1)NC(=O)CCOCCO; CCCCCCCCCCCCCC
    (=S)NCCCC[C@H](NC(=O)CCOCCO)C(=O)Nc1cccc
    c1    		 N~2~-[3-(2-hydroxyethoxy)propanoyl]-N-phenyl-N~6~-tetradecanethioyl-L-lysinamide
    27467
    KXK
    CHEMBL4778822    		 1 C24 H31 N3 O5 S InChI=1S/C24H31N3O5S/c1-1
    6-22-18(9-5-6-10-20(22)28
    )23(25-16)24(29)26-19-15-
    17(11-12-21(19)32-2)33(30
    ,31)27-13-7-3-4-8-14-27/h
    11-12,15,25H,3-10,13-14H2
    ,1-2H3,(H,26,29);
    DDRHNLQKGDBMGK-UHFFFAOYSA-N    		 COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc2
    3)[S](=O)(=O)N4CCCCCC4; Cc1c2c(c([nH]1)C
    (=O)Nc3cc(ccc3OC)S(=O)(=O)N4CCCCCC4)CCCC
    C2=O    		 ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
    27468
    KXL    		 4 C22 H28 N4 O4 InChI=1S/C22H28N4O4/c1-26
    (2)22(30)18(14-16-8-4-3-5
    -9-16)25-21(29)19(27)15-2
    0(28)24-13-11-17-10-6-7-1
    2-23-17/h3-10,12,18-19,27
    H,11,13-15H2,1-2H3,(H,24,
    28)(H,25,29)/t18-,19-/m0/
    s1;
    WUIQDGGROZLMJW-OALUTQOASA-N    		 CN(C)C(=O)[CH](Cc1ccccc1)NC(=O)[CH](O)CC
    (=O)NCCc2ccccn2; CN(C)C(=O)[C@H](Cc1cccc
    c1)NC(=O)[C@H](CC(=O)NCCc2ccccn2)O; CN(C
    )C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)CC(
    =O)NCCc2ccccn2; CN(C)C(=O)C(Cc1ccccc1)NC
    (=O)C(CC(=O)NCCc2ccccn2)O    		 (2S)-N-[(2S)-1-(dimethylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]-2-oxidanyl-N'-(2-pyridin-2-ylethyl)butanediamide
    27469
    KXM    		 1 C35 H43 N9 O15 P2 InChI=1S/C35H43N9O15P2/c1
    -17-10-20-21(11-18(17)2)4
    3(32-26(33(50)41-35(51)40
    -32)42(20)9-8-19-6-4-3-5-
    7-19)12-22(45)27(47)23(46
    )13-56-60(52,53)59-61(54,
    55)57-14-24-28(48)29(49)3
    4(58-24)44-16-39-25-30(36
    )37-15-38-31(25)44/h3-7,1
    0-11,15-16,22-24,26-29,34
    ,45-49H,8-9,12-14H2,1-2H3
    ,(H,52,53)(H,54,55)(H2,36
    ,37,38)(H,41,50,51)/t22-,
    23-,24-,26-,27-,28-,29-,3
    4-/m1/s1;
    IGCDLEVMDDLVJB-TUIVOLRASA-N    		 Cc1cc2N(CCc3ccccc3)[C@H]4C(=O)NC(=O)N=C4
    N(C[C@@H](O)[C@@H](O)[C@H](O)CO[P](O)(=O
    )O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H
    ]5O)n6cnc7c(N)ncnc67)c2cc1C; Cc1cc2c(cc1
    C)N(C3=NC(=O)NC(=O)C3N2CCc4ccccc4)CC(C(C
    (COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c
    6ncnc7N)O)O)O)O)O; c14cc(c(cc1N(CCc2cccc
    c2)C3C(NC(N=C3N4CC(O)C(C(O)COP(O)(=O)OP(
    =O)(O)OCC7C(C(C(n6cnc5c(ncnc56)N)O7)O)O)
    O)=O)=O)C)C; Cc1cc2c(cc1C)N(C3=NC(=O)NC(
    =O)[C@@H]3N2CCc4ccccc4)C[C@H]([C@H]([C@@
    H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@
    H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O; C
    c1cc2N(CCc3ccccc3)[CH]4C(=O)NC(=O)N=C4N(
    C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O
    )(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(
    N)ncnc67)c2cc1C    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R)-5-[(4aR)-7,8-dimethyl-2,4-dioxo-5-(2-phenylethyl)-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
    27470
    KXN
    CHEMBL311498
    DB14086
    ZINC000000119983    		 7 C15 H14 O6 InChI=1S/C15H14O6/c16-8-4
    -11(18)9-6-13(20)15(21-14
    (9)5-8)7-1-2-10(17)12(19)
    3-7/h1-5,13,15-20H,6H2/t1
    3-,15+/m0/s1;
    PFTAWBLQPZVEMU-DZGCQCFKSA-N    		 c1cc(c(cc1C2C(Cc3c(cc(cc3O2)O)O)O)O)O; c
    1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)
    O)O)O; Oc1ccc(cc1O)C3Oc2cc(O)cc(O)c2CC3O
    ; O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)
    c(O)c3; O[CH]1Cc2c(O)cc(O)cc2O[CH]1c3ccc
    (O)c(O)c3    		 (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
    27471
    KXO
    CHEMBL1233897
    ZINC000058649826    		 2 C19 H19 F4 N3 O InChI=1S/C19H19F4N3O/c20-
    15-3-1-2-13(10-15)17-5-4-
    14(11-24-17)18(27)25-16-6
    -8-26(9-7-16)12-19(21,22)
    23/h1-5,10-11,16H,6-9,12H
    2,(H,25,27);
    LPUCBGGXXIUBAZ-UHFFFAOYSA-N    		 c1cc(cc(c1)F)c2ccc(cn2)C(=O)NC3CCN(CC3)C
    C(F)(F)F; Fc1cccc(c1)c2ccc(cn2)C(=O)NC3C
    CN(CC3)CC(F)(F)F    		 6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
    27472
    KXP    		 8 C47 H85 O19 P3 InChI=1S/C47H85O19P3/c1-3
    -5-7-9-11-13-15-17-19-20-
    22-24-26-28-30-32-34-36-4
    1(49)63-39(37-61-40(48)35
    -33-31-29-27-25-23-21-18-
    16-14-12-10-8-6-4-2)38-62
    -69(59,60)66-45-42(50)43(
    51)46(64-67(53,54)55)47(4
    4(45)52)65-68(56,57)58/h1
    1,13,17,19,22,24,28,30,39
    ,42-47,50-52H,3-10,12,14-
    16,18,20-21,23,25-27,29,3
    1-38H2,1-2H3,(H,59,60)(H2
    ,53,54,55)(H2,56,57,58)/t
    39-,42+,43-,44-,45+,46+,4
    7+/m0/s1;
    CNWINRVXAYPOMW-AUBJPSKUSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O
    )O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[
    CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC=CCC=C
    CC=CCC=CCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[
    C@@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](
    O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O
    )[C@H]1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC;
    CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C
    (C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(
    =O)CCCC=CCC=CCC=CCC=CCCCCC; C(OC(CCCCCCC
    CCCCCCCCCC)=O)C(COP(=O)(O)OC1C(O)C(C(C(C
    1O)OP(O)(O)=O)OP(O)(O)=O)O)OC(=O)CCC\C=C
    \C\C=C\C\C=C\C\C=C\CCCCC; CCCCCCCCCCCCCC
    CCCC(=O)OC[C@@H](COP(=O)(O)O[C@@H]1[C@@H
    ]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O
    )OP(=O)(O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=C
    CCCCC    		 (2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate
    27473
    KXQ
    CHEMBL2018159
    ZINC000000158095    		 1 C9 H7 N O2 InChI=1S/C9H7NO2/c11-9(12
    )7-3-1-2-6-4-5-10-8(6)7/h
    1-5,10H,(H,11,12);
    IPDOBVFESNNYEE-UHFFFAOYSA-N    		 OC(=O)c1cccc2cc[nH]c12; c1cc2cc[nH]c2c(c
    1)C(=O)O    		 1~{H}-indole-7-carboxylic acid
    27474
    KXR    		 1 C15 H13 F N4 O3 InChI=1S/C15H13FN4O3/c16-
    10-2-11(4-12(3-10)23-15-5
    -14(22)20-15)19-13(21)1-9
    -6-17-8-18-7-9/h2-4,6-8,1
    5H,1,5H2,(H,19,21)(H,20,2
    2)/t15-/m0/s1;
    SFHHIQYDZORTHQ-HNNXBMFYSA-N    		 Fc1cc(NC(=O)Cc2cncnc2)cc(O[CH]3CC(=O)N3)
    c1; Fc1cc(cc(OC2CC(=O)N2)c1)NC(=O)Cc1cnc
    nc1; c1c(cc(cc1OC2CC(=O)N2)F)NC(=O)Cc3cn
    cnc3; c1c(cc(cc1O[C@H]2CC(=O)N2)F)NC(=O)
    Cc3cncnc3; Fc1cc(NC(=O)Cc2cncnc2)cc(O[C@
    H]3CC(=O)N3)c1    		 N-(3-fluoro-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide
    27475
    KXS
    CHEMBL2441929
    ZINC000034499085    		 4 C18 H27 N O2 InChI=1S/C18H27NO2/c1-12(
    2)16-10-5-13(3)11-17(16)1
    8(20)19-14-6-8-15(21-4)9-
    7-14/h6-9,12-13,16-17H,5,
    10-11H2,1-4H3,(H,19,20)/t
    13-,16+,17-/m1/s1;
    HNSGVPAAXJJOPQ-XOKHGSTOSA-N    		 COc1ccc(NC(=O)[CH]2C[CH](C)CC[CH]2C(C)C)
    cc1; c1c(ccc(c1)OC)NC(C2C(CCC(C)C2)C(C)C
    )=O; COc1ccc(NC(=O)[C@@H]2C[C@H](C)CC[C@
    H]2C(C)C)cc1; C[C@@H]1CC[C@H]([C@@H](C1)
    C(=O)Nc2ccc(cc2)OC)C(C)C; CC1CCC(C(C1)C(
    =O)Nc2ccc(cc2)OC)C(C)C    		 (1R,2S,5R)-N-(4-methoxyphenyl)-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide
    27476
    KXT
    CHEMBL4456676    		 1 C19 H14 N2 InChI=1S/C19H14N2/c1-3-7-
    15(8-4-1)17-11-12-19-20-1
    8(14-21(19)13-17)16-9-5-2
    -6-10-16/h1-14H;
    LETMYYZWCFHZLY-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc3nc(cn3c2)c4ccccc4 2,6-diphenylimidazo[1,2-a]pyridine
    27477
    KXU
    ZINC000263620428    		 4 C18 H19 N5 O2 S InChI=1S/C18H19N5O2S/c1-1
    1-7-14(4-5-19-11)9-20-17(
    24)16-8-15(25-23-16)10-26
    -18-21-12(2)6-13(3)22-18/
    h4-8H,9-10H2,1-3H3,(H,20,
    24);
    FPLTYHWZNYWMJS-UHFFFAOYSA-N    		 Cc1cc(nc(n1)SCc2cc(no2)C(=O)NCc3ccnc(c3)
    C)C; O=C(c1noc(c1)CSc2nc(cc(n2)C)C)NCc3c
    cnc(c3)C; Cc1cc(CNC(=O)c2cc(CSc3nc(C)cc(
    C)n3)on2)ccn1    		 5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-N-[(2-methylpyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide
    27478
    KXV    		 0 C15 H17 N3 O5 S InChI=1S/C15H17N3O5S/c1-2
    3-12-5-8(2-3-11(12)19)4-1
    0-15(22)18(6-13(20)21)14(
    17-10)9(16)7-24/h2-5,9,19
    ,24H,6-7,16H2,1H3,(H,20,2
    1)/b10-4-/t9-/m0/s1;
    FYVOFWNKVHJCRZ-SGRPLGENSA-N    		 COc1cc(ccc1O)C=C2C(=O)N(C(=N2)C(CS)N)CC(
    =O)O; COc1cc(ccc1O)/C=C\2/C(=O)N(C(=N2)[
    C@H](CS)N)CC(=O)O; NC(CS)C=1N(CC(=O)O)C(
    =O)C(N=1)=[C@H]c2ccc(c(c2)OC)O; COc1cc(c
    cc1O)C=C2N=C([CH](N)CS)N(CC(O)=O)C2=O; C
    Oc1cc(ccc1O)\C=C2/N=C([C@@H](N)CS)N(CC(O
    )=O)C2=O    		 {(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}ac etic acid;
    CHROMOPHORE (CYS-TYR-GLY)-3-OMeY
    27479
    KXW    		 8 C22 H31 N9 O5 InChI=1S/C22H31N9O5/c23-1
    3(22(34)35)5-9-30(8-3-7-2
    6-15-4-1-2-6-25-15)10-14-
    17(32)18(33)21(36-14)31-1
    2-29-16-19(24)27-11-28-20
    (16)31/h1-2,4,6,11-14,17-
    18,21,32-33H,3,5,7-10,23H
    2,(H,25,26)(H,34,35)(H2,2
    4,27,28)/t13-,14+,17+,18+
    ,21+/m0/s1;
    BVWHRNNLXISVCS-YWYKXHLWSA-N    		 N[CH](CCN(CCCNc1ccccn1)C[CH]2O[CH]([CH](
    O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O; c1ccnc
    (c1)NCCCN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc
    4c3ncnc4N)O)O; c1ccnc(c1)NCCCN(CC[C@@H](
    C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n
    3cnc4c3ncnc4N)O)O; N[C@@H](CCN(CCCNc1ccc
    cn1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc
    4c(N)ncnc34)C(O)=O    		 (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-(pyridin-2-ylamino)propyl]amino]-2-azanyl-butanoic acid
    27480
    KXX
    CHEMBL8597
    ZINC000169289416    		 6 C43 H69 N O12 InChI=1S/C43H69NO12/c1-10
    -30-18-24(2)17-25(3)19-36
    (53-8)39-37(54-9)21-27(5)
    43(51,56-39)40(48)41(49)4
    4-16-12-11-13-31(44)42(50
    )55-38(28(6)33(46)23-34(3
    0)47)26(4)20-29-14-15-32(
    45)35(22-29)52-7/h18,20,2
    5,27-33,35-39,45-46,51H,1
    0-17,19,21-23H2,1-9H3/b24
    -18+,26-20+/t25-,27+,28+,
    29-,30+,31-,32+,33-,35+,3
    6-,37-,38+,39+,43+/m0/s1;
    ZDQSOHOQTUFQEM-NURRSENYSA-N    		 CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H
    ]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)
    N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H](
    O)CC1=O)\C(C)=C\[C@@H]4CC[C@@H](O)[C@@H]
    (C4)OC; CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([
    C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N
    3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1
    =O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC
    )O)/C)O)C)OC)OC)C)\C; OC1CCC(CC1OC)\C=C(
    /C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(C(C
    C(C)CC(C)=CC(CC)C(=O)CC(O)C1C)OC)C(CC2C)
    OC; CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O
    )N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC
    (C(C4)OC)O)C)O)C)OC)OC)C)C; CC[CH]1C=C(C
    )C[CH](C)C[CH](OC)[CH]2O[C](O)([CH](C)C[
    CH]2OC)C(=O)C(=O)N3CCCC[CH]3C(=O)O[CH]([
    CH](C)[CH](O)CC1=O)C(C)=C[CH]4CC[CH](O)[
    CH](C4)OC    		 (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,22R,26aS)-8-ethyl-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone
    27481
    KXY    		 1 C37 H37 F2 N7 O2 S InChI=1S/C37H37F2N7O2S/c1
    -23-27(7-6-24-2-4-25(5-3-
    24)19-44-15-9-26(21-47)10
    -16-44)18-28(34(38)39)29-
    20-46(43-31(23)29)33(35(4
    8)42-36-40-14-17-49-36)32
    -30-8-11-37(12-13-37)45(3
    0)22-41-32/h2-5,14,17-18,
    20,22,26,33-34,47H,8-13,1
    5-16,19,21H2,1H3,(H,40,42
    ,48)/t33-/m1/s1;
    XGCQKFFIRIFVIZ-MGBGTMOVSA-N    		 Cc1c(cc(c2c1nn(c2)C(c3c4n(cn3)C5(CC4)CC5
    )C(=O)Nc6nccs6)C(F)F)C#Cc7ccc(cc7)CN8CCC
    (CC8)CO; Cc1c(cc(c2c1nn(c2)[C@H](c3c4n(c
    n3)C5(CC4)CC5)C(=O)Nc6nccs6)C(F)F)C#Cc7c
    cc(cc7)CN8CCC(CC8)CO; Cc1c(cc(C(F)F)c2cn
    (nc12)[CH](C(=O)Nc3sccn3)c4ncn5c4CCC56CC
    6)C#Cc7ccc(CN8CCC(CO)CC8)cc7; Cc1c(cc(C(
    F)F)c2cn(nc12)[C@@H](C(=O)Nc3sccn3)c4ncn
    5c4CCC56CC6)C#Cc7ccc(CN8CCC(CO)CC8)cc7    		 (2R)-2-[4-[bis(fluoranyl)methyl]-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)ethanamide
    27482
    KXZ
    CHEMBL4104331    		 1 C19 H21 Cl N2 O3 InChI=1S/C19H21ClN2O3/c20
    -17-11-14(7-8-16(17)15-5-
    2-1-3-6-15)13-21-9-4-10-2
    2-18(23)12-19(24)25/h1-3,
    5-8,11,21H,4,9-10,12-13H2
    ,(H,22,23)(H,24,25);
    LNPJVQJSMPETNE-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cc2Cl)CNCCCNC(=O)CC(=O)O
    ; OC(=O)CC(=O)NCCCNCc1ccc(c(Cl)c1)c2cccc
    c2    		 3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoic acid
    27483
    KY0    		 1 C16 H15 Cl N2 O InChI=1S/C16H15ClN2O/c1-1
    1-5-8-18-10-14(11)19-15(2
    0)16(6-7-16)12-3-2-4-13(1
    7)9-12/h2-5,8-10H,6-7H2,1
    H3,(H,19,20);
    AIYYCYBWGZIFKY-UHFFFAOYSA-N    		 Cc1ccncc1NC(=O)C2(CC2)c3cccc(c3)Cl; Cc1c
    cncc1NC(=O)C2(CC2)c3cccc(Cl)c3; O=C(Nc1c
    nccc1C)C1(CC1)c1cccc(Cl)c1    		 1-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)cyclopropane-1-carboxamide
    27484
    KY1
    CHEMBL1233898
    DB08060
    ZINC000013356580    		 8 C10 H11 N O3 InChI=1S/C10H11NO3/c11-8-
    4-2-1-3-7(8)9(12)5-6-10(1
    3)14/h1-4H,5-6,11H2,(H,13
    ,14);
    BIASMBPERGWEBX-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)CCC(=O)O)N; Nc1ccccc1C(=
    O)CCC(O)=O; O=C(c1ccccc1N)CCC(=O)O    		 4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID
    27485
    KY2    		 4 C17 H30 N10 O3 InChI=1S/C17H30N10O3/c18-
    3-1-5-26(6-2-4-22-17(20)2
    1)7-10-12(28)13(29)16(30-
    10)27-9-25-11-14(19)23-8-
    24-15(11)27/h8-10,12-13,1
    6,28-29H,1-7,18H2,(H2,19,
    23,24)(H4,20,21,22)/t10-,
    12-,13-,16-/m1/s1;
    ALBPVVFHRWZNEG-XNIJJKJLSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCN)CCC
    NC(=N)N)O)O)N; NCCCN(CCCNC(N)=N)C[C@H]1O
    [C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23;
    NCCCN(CCCNC(N)=N)C[CH]1O[CH]([CH](O)[CH
    ]1O)n2cnc3c(N)ncnc23; [H]/N=C(\N)/NCCCN(
    CCCN)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc
    3c2ncnc3N)O)O    		 1-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]propyl]guanidine
    27486
    KY3    		 1 C13 H18 O4 S InChI=1S/C13H18O4S/c1-16-
    10-7-11(17-2)9(13(14)15)6
    -8(10)12-4-3-5-18-12/h3-5
    ,8-11H,6-7H2,1-2H3,(H,14,
    15)/t8-,9+,10+,11+/m1/s1;
    RFIIEINMNPNZEZ-RCWTZXSCSA-N    		 CO[CH]1C[CH](OC)[CH](C[CH]1C(O)=O)c2sccc
    2; CO[C@H]1C[C@@H]([C@H](C[C@H]1c2cccs2)
    C(=O)O)OC; CO[C@H]1C[C@H](OC)[C@@H](C[C@
    @H]1C(O)=O)c2sccc2; COC1CC(C(CC1c2cccs2)
    C(=O)O)OC    		 (1S,2S,4S,5R)-2,4-dimethoxy-5-thiophen-2-yl-cyclohexane-1-carboxylic acid
    27487
    KY4    		 0 C14 H13 F2 N3 O4 S InChI=1S/C14H13F2N3O4S/c1
    5-11-6(1-2-9(20)12(11)16)
    3-8-14(23)19(4-10(21)22)1
    3(18-8)7(17)5-24/h1-3,7,2
    0,24H,4-5,17H2,(H,21,22)/
    b8-3-/t7-/m0/s1;
    AYDHXKGHIMQYFI-UGWYQVJNSA-N    		 c1cc(c(c(c1/C=C\2/C(=O)N(C(=N2)[C@H](CS)
    N)CC(=O)O)F)F)O; c1cc(c(c(c1C=C2C(=O)N(C
    (=N2)C(CS)N)CC(=O)O)F)F)O; N[CH](CS)C1=N
    C(=Cc2ccc(O)c(F)c2F)C(=O)N1CC(O)=O; N[C@
    @H](CS)C1=N\C(=C/c2ccc(O)c(F)c2F)C(=O)N1
    CC(O)=O; NC(CS)C1=N/C(C(N1CC(O)=O)=O)=C\
    c2c(F)c(F)c(cc2)O    		 {(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(2,3-difluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
    CHROMOPHORE (CYS-TYR-GLY)-2,3-F
    27488
    KY5    		 4 C21 H31 N9 O3 InChI=1S/C21H31N9O3/c22-6
    -3-9-29(10-4-8-25-15-5-1-
    2-7-24-15)11-14-17(31)18(
    32)21(33-14)30-13-28-16-1
    9(23)26-12-27-20(16)30/h1
    -2,5,7,12-14,17-18,21,31-
    32H,3-4,6,8-11,22H2,(H,24
    ,25)(H2,23,26,27)/t14-,17
    -,18-,21-/m1/s1;
    YWUJVBSQHYBLFQ-HAXDFEGKSA-N    		 NCCCN(CCCNc1ccccn1)C[C@H]2O[C@H]([C@H](O
    )[C@@H]2O)n3cnc4c(N)ncnc34; NCCCN(CCCNc1
    ccccn1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c
    (N)ncnc34; c1ccnc(c1)NCCCN(CCCN)CC2C(C(C
    (O2)n3cnc4c3ncnc4N)O)O; c1ccnc(c1)NCCCN(
    CCCN)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc
    4c3ncnc4N)O)O    		 (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-azanylpropyl-[3-(pyridin-2-ylamino)propyl]amino]methyl]oxolane-3,4-diol
    27489
    KY6    		 3 C21 H17 N3 O S InChI=1S/C21H17N3OS/c1-24
    (8-9-25)19-7-6-17-10-20(2
    6-21(17)12-19)11-18(14-23
    )16-4-2-15(13-22)3-5-16/h
    2-7,10-12,25H,8-9H2,1H3/b
    18-11+;
    WXTHEUULEXARCU-WOJGMQOQSA-N    		 CN(CCO)c1ccc2cc(sc2c1)/C=C(\C#N)/c3ccc(c
    c3)C#N; OCCN(C)c1ccc2cc(\C=C(/C#N)c3ccc(
    C#N)cc3)sc2c1; CN(CCO)c1ccc2cc(sc2c1)\C=
    C(/C#N)c3ccc(cc3)C#N; CN(CCO)c1ccc2cc(sc
    2c1)C=C(C#N)c3ccc(cc3)C#N    		 4-[(Z)-1-cyano-2-{6-[(2-hydroxyethyl)(methyl)amino]-1-benzothiophen-2-yl}ethenyl]benzonitrile
    27490
    KY7    		 0 C14 H14 N4 O6 S InChI=1S/C14H14N4O6S/c15-
    8(6-25)13-16-9(14(22)17(1
    3)5-12(20)21)3-7-1-2-11(1
    9)10(4-7)18(23)24/h1-4,8,
    19,25H,5-6,15H2,(H,20,21)
    /b9-3-/t8-/m1/s1;
    KQMHCDZTMFZTFX-MMEMACFNSA-N    		 N[CH](CS)C1=NC(=Cc2ccc(O)c(c2)[N+]([O-])
    =O)C(=O)N1CC(O)=O; c1cc(c(cc1/C=C\2/C(=O
    )N(C(=N2)[C@@H](CS)N)CC(=O)O)[N+](=O)[O-
    ])O; N[C@H](CS)C1=N\C(=C/c2ccc(O)c(c2)[N
    +]([O-])=O)C(=O)N1CC(O)=O; NC(CS)C1=N/C(
    C(N1CC(=O)O)=O)=C\c2cc(c(cc2)O)[N+](=O)[
    O-]; c1cc(c(cc1C=C2C(=O)N(C(=N2)C(CS)N)C
    C(=O)O)[N+](=O)[O-])O    		 {(4Z)-2-[(1S)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
    CHROMOPHORE (CYS-TYR-GLY)-3-NO2
    27491
    KY8    		 4 C20 H30 N10 O3 InChI=1S/C20H30N10O3/c21-
    4-1-8-29(9-3-7-25-20-23-5
    -2-6-24-20)10-13-15(31)16
    (32)19(33-13)30-12-28-14-
    17(22)26-11-27-18(14)30/h
    2,5-6,11-13,15-16,19,31-3
    2H,1,3-4,7-10,21H2,(H2,22
    ,26,27)(H,23,24,25)/t13-,
    15-,16-,19-/m1/s1;
    WJNNCQSJBOESHI-NVQRDWNXSA-N    		 c1cnc(nc1)NCCCN(CCCN)C[C@@H]2[C@H]([C@H]
    ([C@@H](O2)n3cnc4c3ncnc4N)O)O; NCCCN(CCC
    Nc1ncccn1)C[CH]2O[CH]([CH](O)[CH]2O)n3cn
    c4c(N)ncnc34; NCCCN(CCCNc1ncccn1)C[C@H]2
    O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
    ; c1cnc(nc1)NCCCN(CCCN)CC2C(C(C(O2)n3cnc
    4c3ncnc4N)O)O    		 (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-azanylpropyl-[3-(pyrimidin-2-ylamino)propyl]amino]methyl]oxolane-3,4-diol
    27492
    KY9    		 3 C35 H33 F3 N6 O3 S InChI=1S/C35H33F3N6O3S/c3
    6-35(37,38)28-17-25(8-5-2
    2-3-6-23(7-4-22)18-42-13-
    9-24(20-45)10-14-42)16-26
    -27(28)19-44(33(26)47)31(
    32(46)41-34-39-11-15-48-3
    4)30-29-2-1-12-43(29)21-4
    0-30/h3-4,6-7,11,15-17,21
    ,24,31,45H,1-2,9-10,12-14
    ,18-20H2,(H,39,41,46)/t31
    -/m1/s1;
    PPUARJAODGRSLP-WJOKGBTCSA-N    		 c1cc(ccc1CN2CCC(CC2)CO)C#Cc3cc4c(c(c3)C(
    F)(F)F)CN(C4=O)[C@H](c5c6n(cn5)CCC6)C(=O
    )Nc7nccs7; OCC1CCN(CC1)Cc2ccc(cc2)C#Cc3c
    c4C(=O)N(Cc4c(c3)C(F)(F)F)[C@@H](C(=O)Nc
    5sccn5)c6ncn7CCCc67; c1cc(ccc1CN2CCC(CC2
    )CO)C#Cc3cc4c(c(c3)C(F)(F)F)CN(C4=O)C(c5
    c6n(cn5)CCC6)C(=O)Nc7nccs7; OCC1CCN(CC1)
    Cc2ccc(cc2)C#Cc3cc4C(=O)N(Cc4c(c3)C(F)(F
    )F)[CH](C(=O)Nc5sccn5)c6ncn7CCCc67    		 (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)ethanamide
    27493
    KYA
    CHEMBL299155
    DB11937
    ZINC000008584773    		 7 C10 H7 N O3 InChI=1S/C10H7NO3/c12-9-5
    -8(10(13)14)11-7-4-2-1-3-
    6(7)9/h1-5H,(H,11,12)(H,1
    3,14);
    HCZHHEIFKROPDY-UHFFFAOYSA-N    		 OC(=O)c1cc(O)c2ccccc2n1; O=C(O)c1nc2cccc
    c2c(O)c1; c1ccc2c(c1)c(cc(n2)C(=O)O)O    		 4-hydroxyquinoline-2-carboxylic acid;
    Kynurenic acid
    27494
    KYB    		 4 C19 H34 N10 O3 InChI=1S/C19H34N10O3/c20-
    5-4-8-28(7-3-1-2-6-24-19(
    22)23)9-12-14(30)15(31)18
    (32-12)29-11-27-13-16(21)
    25-10-26-17(13)29/h10-12,
    14-15,18,30-31H,1-9,20H2,
    (H2,21,25,26)(H4,22,23,24
    )/t12-,14-,15-,18-/m1/s1;
    DDMCCWMSVOANNB-SCFUHWHPSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCCCNC(
    =N)N)CCCN)O)O)N; NCCCN(CCCCCNC(N)=N)C[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn
    c23; [H]/N=C(/N)\NCCCCCN(CCCN)C[C@@H]1[C
    @H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O;
    NCCCN(CCCCCNC(N)=N)C[CH]1O[CH]([CH](O)[C
    H]1O)n2cnc3c(N)ncnc23    		 1-[5-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]pentyl]guanidine
    27495
    KYC    		 1 C16 H18 Cl N3 O InChI=1S/C16H18ClN3O/c1-1
    1-7-8-18-10-14(11)19-16(2
    1)15(20(2)3)12-5-4-6-13(1
    7)9-12/h4-10,15H,1-3H3,(H
    ,19,21)/t15-/m0/s1;
    XRWOUNDNLXZKFZ-HNNXBMFYSA-N    		 Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)N(C)C;
    Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)N(C)C; O=
    C(Nc1cnccc1C)C(c1cccc(Cl)c1)N(C)C; CN(C)
    [CH](C(=O)Nc1cnccc1C)c2cccc(Cl)c2; CN(C)
    [C@H](C(=O)Nc1cnccc1C)c2cccc(Cl)c2    		 (2S)-2-(3-chlorophenyl)-2-(dimethylamino)-N-(4-methylpyridin-3-yl)acetamide
    27496
    KYD
    ZINC000000158520    		 4 C6 H8 N2 O2 InChI=1S/C6H8N2O2/c1-3-5(
    6(9)10)4(2)8-7-3/h1-2H3,(
    H,7,8)(H,9,10);
    IOOWDXMXZBYKLR-UHFFFAOYSA-N    		 Cc1c(c(n[nH]1)C)C(=O)O; Cc1[nH]nc(C)c1C(
    O)=O    		 3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
    27497
    KYE
    CHEMBL1199038
    ZINC000049070963    		 4 C20 H34 N10 O5 InChI=1S/C20H34N10O5/c21-
    11(19(33)34)4-7-29(6-3-1-
    2-5-25-20(23)24)8-12-14(3
    1)15(32)18(35-12)30-10-28
    -13-16(22)26-9-27-17(13)3
    0/h9-12,14-15,18,31-32H,1
    -8,21H2,(H,33,34)(H2,22,2
    6,27)(H4,23,24,25)/t11-,1
    2+,14+,15+,18+/m0/s1;
    GXIQEXLEUJCLEV-URQYDQELSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCCCNC(
    =N)N)CCC(C(=O)O)N)O)O)N; N[C@@H](CCN(CCC
    CCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O
    )n2cnc3c(N)ncnc23)C(O)=O; [H]/N=C(/N)\NC
    CCCCN(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C
    @H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; N[CH](
    CCN(CCCCCNC(N)=N)C[CH]1O[CH]([CH](O)[CH]
    1O)n2cnc3c(N)ncnc23)C(O)=O    		 (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(5-carbamimidamidopentyl)amino]-2-azanyl-butanoic acid
    27498
    KYF
    CHEMBL4297611
    DB14966
    ZINC000202143443    		 2 C20 H24 F N3 O2 S InChI=1S/C20H24FN3O2S/c1-
    20(2,17-12-27-18(22-17)14
    -3-5-15(21)6-4-14)23-19(2
    5)26-16-11-24-9-7-13(16)8
    -10-24/h3-6,12-13,16H,7-1
    1H2,1-2H3,(H,23,25)/t16-/
    m1/s1;
    YFHRCLAKZBDRHN-MRXNPFEDSA-N    		 CC(C)(c1csc(n1)c2ccc(cc2)F)NC(=O)OC3CN4C
    CC3CC4; CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c
    3csc(n3)c4ccc(F)cc4; CC(C)(c1csc(n1)c2cc
    c(cc2)F)NC(=O)O[C@@H]3CN4CCC3CC4; O=C(OC
    1CN2CCC1CC2)NC(C)(C)c1csc(n1)c1ccc(F)cc1
    ; CC(C)(NC(=O)O[CH]1CN2CCC1CC2)c3csc(n3)
    c4ccc(F)cc4    		 (1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate
    27499
    KYG
    ZINC000031394708    		 1 C9 H21 O17 P3 InChI=1S/C9H21O17P3/c10-1
    -3(11)2-23-29(21,22)26-7-
    4(12)5(13)8(24-27(15,16)1
    7)9(6(7)14)25-28(18,19)20
    /h3-14H,1-2H2,(H,21,22)(H
    2,15,16,17)(H2,18,19,20)/
    t3-,4+,5-,6-,7+,8+,9+/m0/
    s1;
    VQSJAWPFQCXIOB-BYMOGYCESA-N    		 C(C(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)
    OP(=O)(O)O)O)O)O)O; OC[C@H](O)CO[P](O)(=
    O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)
    (O)=O)[C@H](O[P](O)(O)=O)[C@H]1O; C([C@@
    H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]
    ([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)
    O)O)O; OP(OCC(CO)O)(=O)OC1C(O)C(C(C(C1O)
    O)OP(O)(O)=O)OP(=O)(O)O; OC[CH](O)CO[P](
    O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O
    )=O)[CH](O[P](O)(O)=O)[CH]1O    		 (1R,2R,3S,4R,5R,6S)-4-{[(S)-[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-3,5,6-trihydroxycyclohexane-1,2-diyl bis[dihydrogen (phosphate)]
    27500
    KYH    		 4 C18 H32 N10 O3 InChI=1S/C18H32N10O3/c19-
    4-3-7-27(6-2-1-5-23-18(21
    )22)8-11-13(29)14(30)17(3
    1-11)28-10-26-12-15(20)24
    -9-25-16(12)28/h9-11,13-1
    4,17,29-30H,1-8,19H2,(H2,
    20,24,25)(H4,21,22,23)/t1
    1-,13-,14-,17-/m1/s1;
    BKVNLNYAEXQZIR-LSCFUAHRSA-N    		 [H]/N=C(\N)/NCCCCN(CCCN)C[C@@H]1[C@H]([C
    @H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; NCCCN(
    CCCCNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2
    cnc3c(N)ncnc23; c1nc(c2c(n1)n(cn2)C3C(C(
    C(O3)CN(CCCCNC(=N)N)CCCN)O)O)N; NCCCN(CC
    CCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O
    )n2cnc3c(N)ncnc23    		 1-[4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]butyl]guanidine
    27501
    KYI
    ZINC000067743651    		 2 C16 H12 N2 O2 InChI=1S/C16H12N2O2/c19-1
    5-14(10-17-16(20)18-15)13
    -9-5-4-8-12(13)11-6-2-1-3
    -7-11/h1-10H,(H2,17,18,19
    ,20);
    KRZFUPKUAGIREV-UHFFFAOYSA-N    		 O=C1NC=C(C(=O)N1)c2ccccc2c3ccccc3; c1ccc
    (cc1)c2ccccc2C3=CNC(=O)NC3=O    		 5-(2-phenylphenyl)-1H-pyrimidine-2,4-dione
    27502
    KYJ
    CHEMBL4515830    		 1 C26 H20 N4 O4 InChI=1S/C26H20N4O4/c27-2
    5(32)18-5-3-4-17-23(31)21
    (34-24(17)18)14-15-8-10-1
    6(11-9-15)26(33)28-13-12-
    22-29-19-6-1-2-7-20(19)30
    -22/h1-11,14H,12-13H2,(H2
    ,27,32)(H,28,33)(H,29,30)
    /b21-14-;
    UNPLREWLHBUEMG-STZFKDTASA-N    		 NC(=O)c1cccc2C(=O)C(Oc12)=Cc3ccc(cc3)C(=
    O)NCCc4[nH]c5ccccc5n4; c1ccc2c(c1)[nH]c(
    n2)CCNC(=O)c3ccc(cc3)C=C4C(=O)c5cccc(c5O
    4)C(=O)N; c1ccc2c(c1)[nH]c(n2)CCNC(=O)c3
    ccc(cc3)/C=C\4/C(=O)c5cccc(c5O4)C(=O)N;
    NC(=O)c1cccc2C(=O)/C(Oc12)=C/c3ccc(cc3)C
    (=O)NCCc4[nH]c5ccccc5n4; NC(=O)c1cccc2c1
    OC(C2=O)=[C@H]c5ccc(C(=O)NCCc4nc3c(cccc3
    )n4)cc5    		 (2Z)-2-[(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
    27503
    KYK
    CHEMBL4755577    		 1 C18 H23 N5 O9 P2 InChI=1S/C18H23N5O9P2/c24
    -14-12(7-31-34(29,30)10-3
    3(26,27)28)32-18(15(14)25
    )23-9-22-13-16(20-8-21-17
    (13)23)19-6-11-4-2-1-3-5-
    11/h1-5,8-9,12,14-15,18,2
    4-25H,6-7,10H2,(H,29,30)(
    H,19,20,21)(H2,26,27,28)/
    t12-,14-,15-,18-/m1/s1;
    DMBYYIJBPDWQFF-SCFUHWHPSA-N    		 c1ccc(cc1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H
    ]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O
    )O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P]
    (O)(=O)C[P](O)(O)=O)n2cnc3c(NCc4ccccc4)n
    cnc23; c1ccc(cc1)CNc2c3c(ncn2)n(cn3)C4C(
    C(C(O4)COP(=O)(CP(=O)(O)O)O)O)O; O[CH]1[
    CH](O)[CH](O[CH]1CO[P](O)(=O)C[P](O)(O)=
    O)n2cnc3c(NCc4ccccc4)ncnc23    		 N6-benzyl-(alpha,beta)-methylene-ADP
    27504
    KYL
    CHEMBL501861
    ZINC000042805235    		 3 C39 H46 N2 O6 InChI=1S/C39H46N2O6/c1-40
    -16-14-27-21-35(43-4)37(4
    5-6)23-30(27)32(40)18-25-
    8-11-29(12-9-25)47-39-20-
    26(10-13-34(39)42-3)19-33
    -31-24-38(46-7)36(44-5)22
    -28(31)15-17-41(33)2/h8-1
    3,20-24,32-33H,14-19H2,1-
    7H3/t32-,33-/m1/s1;
    UHYCXSGUNAWVBW-CZNDPXEESA-N    		 CN1CCc2cc(c(cc2[C@H]1Cc3ccc(cc3)Oc4cc(cc
    c4OC)C[C@@H]5c6cc(c(cc6CCN5C)OC)OC)OC)OC
    ; CN1CCc2cc(c(cc2C1Cc3ccc(cc3)Oc4cc(ccc4
    OC)CC5c6cc(c(cc6CCN5C)OC)OC)OC)OC; COc1c
    cc(C[C@H]2N(C)CCc3cc(OC)c(OC)cc23)cc1Oc4
    ccc(C[C@H]5N(C)CCc6cc(OC)c(OC)cc56)cc4;
    COc1ccc(C[CH]2N(C)CCc3cc(OC)c(OC)cc23)cc
    1Oc4ccc(C[CH]5N(C)CCc6cc(OC)c(OC)cc56)cc
    4    		 (1~{R})-1-[[4-[5-[[(1~{R})-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]-2-methoxy-phenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinoline
    27505
    KYM
    CHEMBL4575227    		 1 C25 H21 N5 O4 InChI=1S/C25H21N5O4/c26-2
    3(32)18-3-1-2-17-21(31)19
    (34-22(17)18)12-14-4-6-16
    (7-5-14)25(33)29-10-11-30
    -20(13-29)27-28-24(30)15-
    8-9-15/h1-7,12,15H,8-11,1
    3H2,(H2,26,32)/b19-12-;
    JJCAYWVTBMMQMQ-UNOMPAQXSA-N    		 NC(=O)c1cccc2C(=O)C(Oc12)=Cc3ccc(cc3)C(=
    O)N4CCn5c(C4)nnc5C6CC6; c1cc2c(c(c1)C(=O
    )N)O/C(=C\c3ccc(cc3)C(=O)N4CCn5c(nnc5C6C
    C6)C4)/C2=O; NC(=O)c1cccc2C(=O)/C(Oc12)=
    C/c3ccc(cc3)C(=O)N4CCn5c(C4)nnc5C6CC6; O
    =C(c1ccc(cc1)\C=C2/Oc3c(cccc3C2=O)C(=O)N
    )N6Cc5nnc(C4CC4)n5CC6; c1cc2c(c(c1)C(=O)
    N)OC(=Cc3ccc(cc3)C(=O)N4CCn5c(nnc5C6CC6)
    C4)C2=O    		 (2Z)-2-{[4-(3-cyclopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
    27506
    KYN
    CHEMBL498416
    DB02070
    ZINC000000895186    		 35 C10 H12 N2 O3 InChI=1S/C10H12N2O3/c11-7
    -4-2-1-3-6(7)9(13)5-8(12)
    10(14)15/h1-4,8H,5,11-12H
    2,(H,14,15)/t8-/m0/s1;
    YGPSJZOEDVAXAB-QMMMGPOBSA-N    		 c1ccc(c(c1)C(=O)CC(C(=O)O)N)N; N[C@@H](C
    C(=O)c1ccccc1N)C(O)=O; O=C(c1ccccc1N)CC(
    C(=O)O)N; N[CH](CC(=O)c1ccccc1N)C(O)=O;
    c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N    		 (2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid;
    L-KYNURENINE
    27507
    KYO    		 1 C51 H72 N4 O11 InChI=1S/C51H72N4O11/c1-2
    6(2)25-55-22-20-51(21-23-
    55)53-38-35-36-43(58)32(8
    )46-37(35)47(60)50(9,66-4
    6)64-24-19-34(63-10)29(5)
    45(65-49(62)33-17-12-11-1
    3-18-33)31(7)42(57)30(6)4
    1(56)27(3)15-14-16-28(4)4
    8(61)52-40(44(36)59)39(38
    )54-51/h11-13,17-18,26-31
    ,34,41-42,45,53-54,56-59H
    ,14-16,19-25H2,1-10H3,(H,
    52,61)/t27-,28+,29+,30+,3
    1+,34-,41-,42+,45+,50-/m0
    /s1;
    MCRVPMWRSBLOPF-ZGLABKAESA-N    		 CO[CH]1CCO[C]2(C)Oc3c(C)c(O)c4c(O)c(NC(=
    O)[CH](C)CCC[CH](C)[CH](O)[CH](C)[CH](O)
    [CH](C)[CH](OC(=O)c5ccccc5)[CH]1C)c6NC7(
    CCN(CC7)CC(C)C)Nc6c4c3C2=O; Cc1c(c2c3c4c
    1OC(C4=O)(OCCC(C(C(C(C(C(C(C(CCCC(C(=O)N
    c(c2O)c5c3NC6(N5)CCN(CC6)CC(C)C)C)C)O)C)
    O)C)OC(=O)c7ccccc7)C)OC)C)O; Cc1c(c2c3c4
    c1O[C@@](C4=O)(OCC[C@@H]([C@H]([C@H]([C@
    @H]([C@@H]([C@@H]([C@H]([C@H](CCC[C@H](C
    (=O)Nc(c2O)c5c3NC6(N5)CCN(CC6)CC(C)C)C)C
    )O)C)O)C)OC(=O)c7ccccc7)C)OC)C)O; CO[C@H
    ]1CCO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)[
    C@H](C)CCC[C@H](C)[C@H](O)[C@@H](C)[C@@H
    ](O)[C@@H](C)[C@H](OC(=O)c5ccccc5)[C@@H]
    1C)c6NC7(CCN(CC7)CC(C)C)Nc6c4c3C2=O; CC(
    C)CN1CCC2(CC1)Nc1c(N2)c2c3C(=O)C4(C)Oc3c
    (C)c(O)c2c(O)c1NC(=O)C(C)CCCC(C)C(O)C(C)
    C(O)C(C)C(OC(=O)c1ccccc1)C(C)C(OC)CCO4    		 (9S,14S,15R,16S,17R,18R,19R,20S,21S,25R)-5,6,18,20-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)-10,26-dioxo-1,3,9,10-tetrahydrospiro[9,4-(epoxypentadecanoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl benzoate
    27508
    KYP    		 1 C25 H23 N5 O4 InChI=1S/C25H23N5O4/c26-2
    3(32)19-4-1-3-18-21(31)20
    (34-22(18)19)15-16-5-7-17
    (8-6-16)24(33)29-11-13-30
    (14-12-29)25-27-9-2-10-28
    -25/h1-10,31H,11-15H2,(H2
    ,26,32);
    IJBHYCMXWUDWRG-UHFFFAOYSA-N    		 c1cc2c(c(oc2c(c1)C(=O)N)Cc3ccc(cc3)C(=O)
    N4CCN(CC4)c5ncccn5)O; NC(=O)c1cccc2c(O)c
    (Cc3ccc(cc3)C(=O)N4CCN(CC4)c5ncccn5)oc12
    ; O=C(c1ccc(cc1)Cc2oc3c(cccc3c2O)C(=O)N)
    N4CCN(CC4)c5ncccn5    		 3-hydroxy-2-({4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1-benzofuran-7-carboxamide
    27509
    KYQ
    ZINC000058649887    		 0 C9 H16 N2 O5 InChI=1S/C9H16N2O5/c10-6(
    8(13)14)3-1-2-4-11-7(5-12
    )9(15)16/h6,12H,1-5,10H2,
    (H,13,14)(H,15,16)/b11-7+
    /t6-/m0/s1;
    KPQVRBQSBOCTRG-BYPFVBTMSA-N    		 C(CCN=C(CO)C(=O)O)CC(C(=O)O)N; C(CC/N=C(
    \CO)/C(=O)O)C[C@@H](C(=O)O)N; N[CH](CCCC
    N=C(CO)C(O)=O)C(O)=O; O=C(O)C(N)CCCC/N=C
    (/C(=O)O)CO; N[C@@H](CCCCN=C(CO)C(O)=O)C
    (O)=O    		 (E)-N~6~-(1-carboxy-2-hydroxyethylidene)-L-lysine
    27510
    KYR
    CHEMBL1409169
    ZINC000011617355    		 1 C15 H12 N2 O InChI=1S/C15H12N2O/c1-10-
    6-8-11(9-7-10)14-12-4-2-3
    -5-13(12)16-15(18)17-14/h
    2-9H,1H3,(H,16,17,18);
    LPCDEMFDWKLSBL-UHFFFAOYSA-N    		 Cc1ccc(cc1)C2=NC(=O)Nc3c2cccc3; Cc1ccc(c
    c1)C2=NC(=O)Nc3ccccc23    		 4-(4-methylphenyl)-1~{H}-quinazolin-2-one
    27511
    KYS    		 1 C24 H31 Cl N5 O4 Ru S2 InChI=1S/C18H25N5O4S2.C6H
    6.ClH.Ru/c19-9-10-20-29(2
    6,27)13-7-5-12(6-8-13)21-
    16(24)4-2-1-3-15-17-14(11
    -28-15)22-18(25)23-17;1-2
    -4-6-5-3-1;;/h5-8,14-15,1
    7,19H,1-4,9-11H2,(H,21,24
    )(H2,22,23,25);1-6H;1H;/q
    -2;;;+3/p-1/t14-,15-,17-;
    ;;/m0.../s1;
    SBEKQEIQNPKQAM-CRZSKOOBSA-M    		 c1cc(ccc1NC(=O)CCCCC2C3C(CS2)NC(=O)N3)S(
    =O)(=O)N4CCN[Ru]456789([CH]1=[CH]5[CH]6=
    [CH]7[CH]8=[CH]91)Cl; Cl[Ru]1|2|3|4|5|6(
    NCCN1[S](=O)(=O)c7ccc(NC(=O)CCCC[CH]8SC[
    CH]9NC(=O)N[CH]89)cc7)|C%10=C|2C|3=C|4C|
    5=C|6%10; Cl[Ru]1|2|3|4|5|6(NCCN1[S](=O)
    (=O)c7ccc(NC(=O)CCCC[C@@H]8SC[C@@H]9NC(=
    O)N[C@H]89)cc7)|C%10=C|2C|3=C|4C|5=C|6%1
    0; c1cc(ccc1NC(=O)CCCC[C@H]2[C@@H]3[C@H]
    (CS2)NC(=O)N3)S(=O)(=O)[N@@]4CCN[Ru]4567
    89([CH]1=[CH]5[CH]6=[CH]7[CH]8=[CH]91)Cl    		 N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANAMIDE-(1,2,3,4,5,6-ETA)-BENZENE-CHLORO-RUTHENIUM(III)
    27512
    KYT    		 1 C24 H39 Cl N5 O2 Ru S InChI=1S/C14H25N5O2S.C10H
    14.ClH.Ru/c15-8-5-19(6-9(
    8)16)12(20)4-2-1-3-11-13-
    10(7-22-11)17-14(21)18-13
    ;1-8(2)10-6-4-9(3)5-7-10;
    ;/h8-11,13H,1-7,15-16H2,(
    H2,17,18,21);4-8H,1-3H3;1
    H;/q;;;+2/p-1/t8-,9-,10+,
    11+,13+;;;/m1.../s1;
    OJIBJWGHGYGDGX-SNKMZJELSA-M    		 CC(C)C1|2=CC|3=C(C)C(=C1)|[Ru+]|4|2|3(|N
    [C@@H]5CN(C[C@H]5N|4)C(=O)CCCC[C@@H]6SC[
    C@@H]7NC(=O)N[C@H]67)Cl; O=C1NC2C(SCC2N1
    )CCCCC(=O)N7CC6N[Ru+]45(Cl)(C3=CC5(=CC4=
    C3C)C(C)C)NC6C7; CC(C)C1|2=CC|3=C(C)C(=C
    1)|[Ru+]|4|2|3(|N[CH]5CN(C[CH]5N|4)C(=O)
    CCCC[CH]6SC[CH]7NC(=O)N[CH]67)Cl; CC1=[C
    H]2C=C3([Ru+]24([CH]1=C3)([NH2]C5CN(CC5[
    NH2]4)C(=O)CCCCC6C7C(CS6)NC(=O)N7)Cl)C(C
    )C; CC1=[CH]2C=C3([Ru+]24([CH]1=C3)([NH2
    ][C@@H]5CN(C[C@H]5[NH2]4)C(=O)CCCC[C@H]6
    [C@@H]7[C@H](CS6)NC(=O)N7)Cl)C(C)C    		 (3AS,4S,6AR)-4-(5-((3R,4R)-3,4-DIAMINOPYRROLIDIN-1-YL)-5-OXOPENTYL)TETRAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-2(3H)-ONE-P-CYMENE-CHLORO-RUTHENIUM(III)
    27513
    KYU    		 1 C14 H11 Cl F2 N2 O InChI=1S/C14H11ClF2N2O/c1
    -9-5-6-18-8-12(9)19-13(20
    )14(16,17)10-3-2-4-11(15)
    7-10/h2-8H,1H3,(H,19,20);
    IIKFZOGWCHXLNB-UHFFFAOYSA-N    		 O=C(Nc1cnccc1C)C(F)(F)c1cccc(Cl)c1; Cc1c
    cncc1NC(=O)C(c2cccc(c2)Cl)(F)F; Cc1ccncc
    1NC(=O)C(F)(F)c2cccc(Cl)c2    		 2-(3-chlorophenyl)-2,2-difluoro-N-(4-methylpyridin-3-yl)acetamide
    27514
    KYV    		 1 C28 H25 N5 O4 InChI=1S/C28H25N5O4/c29-2
    6(35)20-5-3-4-19-24(34)23
    (37-25(19)20)16-17-8-10-1
    8(11-9-17)27(36)32-12-14-
    33(15-13-32)28-30-21-6-1-
    2-7-22(21)31-28/h1-11,34H
    ,12-16H2,(H2,29,35)(H,30,
    31);
    FHGOQDSWXMEGJF-UHFFFAOYSA-N    		 NC(=O)c1cccc2c(O)c(Cc3ccc(cc3)C(=O)N4CCN
    (CC4)c5[nH]c6ccccc6n5)oc12; c1ccc2c(c1)[
    nH]c(n2)N3CCN(CC3)C(=O)c4ccc(cc4)Cc5c(c6
    cccc(c6o5)C(=O)N)O; N3(CCN(c1nc2c(n1)ccc
    c2)CC3)C(c6ccc(Cc5c(O)c4cccc(C(=O)N)c4o5
    )cc6)=O    		 2-({4-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]phenyl}methyl)-3-hydroxy-1-benzofuran-7-carboxamide
    27515
    KYW
    CHEMBL4452072    		 1 C19 H24 Cl N5 O9 P2 InChI=1S/C19H24ClN5O9P2/c
    1-24(7-11-5-3-2-4-6-11)16
    -13-17(23-19(20)22-16)25(
    9-21-13)18-15(27)14(26)12
    (34-18)8-33-36(31,32)10-3
    5(28,29)30/h2-6,9,12,14-1
    5,18,26-27H,7-8,10H2,1H3,
    (H,31,32)(H2,28,29,30)/t1
    2-,14-,15-,18-/m1/s1;
    NRCRRUYZIFHEBT-SCFUHWHPSA-N    		 CN(Cc1ccccc1)c2nc(Cl)nc3n(cnc23)[CH]4O[C
    H](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]4
    O; CN(Cc1ccccc1)c2nc(Cl)nc3n(cnc23)[C@@H
    ]4O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H]
    (O)[C@H]4O; CN(Cc1ccccc1)c2c3c(nc(n2)Cl)
    n(cn3)C4C(C(C(O4)COP(=O)(CP(=O)(O)O)O)O)
    O; CN(Cc1ccccc1)c2c3c(nc(n2)Cl)n(cn3)[C@
    H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(CP(=O)
    (O)O)O)O)O    		 (N6,N6)-methyl,benzyl-C2-chloro-(alpha,beta)-methylene-ADP
    27516
    KYX    		 1 C20 H23 N5 O2 InChI=1S/C20H23N5O2/c1-20
    (2,3)12-21-19(27)24-15-9-
    7-14(8-10-15)23-18(26)16-
    6-4-5-13-11-22-25-17(13)1
    6/h4-11H,12H2,1-3H3,(H,22
    ,25)(H,23,26)(H2,21,24,27
    );
    RKYDKVAEPCHCFH-UHFFFAOYSA-N    		 CC(C)(C)CNC(=O)Nc1ccc(NC(=O)c2cccc3cn[nH
    ]c23)cc1; CC(C)(C)CNC(=O)Nc1ccc(cc1)NC(=
    O)c2cccc3c2[nH]nc3; CC(C)(C)CNC(=O)Nc1cc
    c(cc1)NC(=O)c1cccc2cn[NH]c12    		 N-{4-[(2,2-dimethylpropyl)carbamamido]phenyl}-1H-indazole-7-carboxamide
    27517
    KYY    		 1 C17 H12 F N5 O3 InChI=1S/C17H12FN5O3/c18-
    12-6-8(4-5-9(12)17-20-22-
    23-21-17)7-13-14(24)10-2-
    1-3-11(16(19)25)15(10)26-
    13/h1-6,24H,7H2,(H2,19,25
    )(H,20,21,22,23);
    QEAANEIMWKHZNN-UHFFFAOYSA-N    		 NC(=O)c1cccc2c(O)c(Cc3ccc(c(F)c3)c4[nH]n
    nn4)oc12; c1cc2c(c(oc2c(c1)C(=O)N)Cc3ccc
    (c(c3)F)c4[nH]nnn4)O; c1cc(c(cc1Cc3oc2c(
    cccc2c3O)C(=O)N)F)c4nnnn4    		 2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide
    27518
    KYZ
    CHEMBL4464573    		 4 C18 H18 N4 O5 S InChI=1S/C18H18N4O5S/c1-1
    9-28(25,26)11-7-8-16(27-2
    )15(9-11)20-17(23)10-14-1
    2-5-3-4-6-13(12)18(24)22-
    21-14/h3-9,19H,10H2,1-2H3
    ,(H,20,23)(H,22,24);
    GSAOPHWPZFNUCK-UHFFFAOYSA-N    		 CN[S](=O)(=O)c1ccc(OC)c(NC(=O)CC2=NNC(=O
    )c3ccccc23)c1; CNS(=O)(=O)c1ccc(c(c1)NC(
    =O)CC2=NNC(=O)c3c2cccc3)OC    		 ~{N}-[2-methoxy-5-(methylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
    27519
    KZ0
    ZINC000000269425    		 0 C6 H6 Cl3 N3 InChI=1S/C6H6Cl3N3/c7-1-4
    -10-5(2-8)12-6(3-9)11-4/h
    1-3H2;
    RICRAVHJCLFPFF-UHFFFAOYSA-N    		 C(c1nc(nc(n1)CCl)CCl)Cl; ClCc1nc(CCl)nc(
    CCl)n1    		 2,4,6-tris(chloromethyl)-1,3,5-triazine;
    Chemical crosslinker
    27520
    KZ1    		 0 C14 H12 F3 N3 O4 S InChI=1S/C14H12F3N3O4S/c1
    5-6-1-5(10(16)11(17)12(6)
    23)2-8-14(24)20(3-9(21)22
    )13(19-8)7(18)4-25/h1-2,7
    ,23,25H,3-4,18H2,(H,21,22
    )/b8-2-/t7-/m0/s1;
    VDIXBRGMPGKZJS-CRCMBFRGSA-N    		 NC(CS)C1=N/C(C(N1CC(=O)O)=O)=C\c2c(c(c(c
    (c2)F)O)F)F; c1c(c(c(c(c1F)O)F)F)C=C2C(=
    O)N(C(=N2)C(CS)N)CC(=O)O; c1c(c(c(c(c1F)
    O)F)F)/C=C\2/C(=O)N(C(=N2)[C@H](CS)N)CC(
    =O)O; N[CH](CS)C1=NC(=Cc2cc(F)c(O)c(F)c2
    F)C(=O)N1CC(O)=O; N[C@@H](CS)C1=N\C(=C/c
    2cc(F)c(O)c(F)c2F)C(=O)N1CC(O)=O    		 {(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
    CHROMOPHORE (CYS-TYR-GLY)-(2,3,5-F3Y)
    27521
    KZ2
    ZINC000012370194    		 6 C9 H6 O2 S InChI=1S/C9H6O2S/c10-9(11
    )7-3-1-2-6-4-5-12-8(6)7/h
    1-5H,(H,10,11);
    LJPSRTWIAXVPIS-UHFFFAOYSA-N    		 c1cc2ccsc2c(c1)C(=O)O; OC(=O)c1cccc2ccsc
    12    		 1-benzothiophene-7-carboxylic acid
    27522
    KZ3
    CHEMBL1782369    		 1 C24 H26 F N O5 InChI=1S/C24H26FNO5/c25-1
    7-2-1-3-18-20(17)16(10-13
    -4-6-14(7-5-13)15-8-9-15)
    11-26(18)24-23(30)22(29)2
    1(28)19(12-27)31-24/h1-7,
    11,15,19,21-24,27-30H,8-1
    0,12H2/t19-,21-,22+,23-,2
    4-/m1/s1;
    PXRGAWZIQZMHTH-PFKOEMKTSA-N    		 OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2cc(C
    c3ccc(cc3)C4CC4)c5c(F)cccc25; c1cc2c(c(c
    1)F)c(cn2[C@H]3[C@@H]([C@H]([C@@H]([C@H]
    (O3)CO)O)O)O)Cc4ccc(cc4)C5CC5; c1cc2c(c(
    c1)F)c(cn2C3C(C(C(C(O3)CO)O)O)O)Cc4ccc(c
    c4)C5CC5; OC[C@H]1O[C@H]([C@H](O)[C@@H](
    O)[C@@H]1O)n2cc(Cc3ccc(cc3)C4CC4)c5c(F)c
    ccc25    		 (2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4-fluoranyl-indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
    27523
    KZ4    		 0 C14 H14 Br N3 O4 S InChI=1S/C14H14BrN3O4S/c1
    5-8-3-7(1-2-11(8)19)4-10-
    14(22)18(5-12(20)21)13(17
    -10)9(16)6-23/h1-4,9,19,2
    3H,5-6,16H2,(H,20,21)/b10
    -4-/t9-/m0/s1;
    TUXBTSGJXNQHMJ-SGRPLGENSA-N    		 N[C@@H](CS)C1=N\C(=C/c2ccc(O)c(Br)c2)C(=
    O)N1CC(O)=O; c1cc(c(cc1/C=C\2/C(=O)N(C(=
    N2)[C@H](CS)N)CC(=O)O)Br)O; c1cc(c(cc1C=
    C2C(=O)N(C(=N2)C(CS)N)CC(=O)O)Br)O; N[CH
    ](CS)C1=NC(=Cc2ccc(O)c(Br)c2)C(=O)N1CC(O
    )=O; NC(CS)C=1N(C(=O)C(N=1)=[C@H]c2cc(c(
    cc2)O)Br)CC(=O)O    		 {(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
    CHROMOPHORE (CYS-TYR-GLY)3-Br
    27524
    KZ5    		 16 C8 H13 N3 O5 S InChI=1S/C8H13N3O5S/c1-11
    (2)6(7(12)13)3-5-4-9-8(10
    -5)17(14,15)16/h4,6H,3H2,
    1-2H3,(H,9,10)(H,12,13)(H
    ,14,15,16)/t6-/m0/s1;
    OQJDKDQHBPCLDD-LURJTMIESA-N    		 CN(C)[C@@H](Cc1c[nH]c(n1)[S](O)(=O)=O)C(
    O)=O; CN(C)[C@@H](Cc1c[nH]c(n1)S(=O)(=O)
    O)C(=O)O; CN(C)[CH](Cc1c[nH]c(n1)[S](O)(
    =O)=O)C(O)=O; CN(C)C(Cc1c[nH]c(n1)S(=O)(
    =O)O)C(=O)O    		 (2~{S})-2-(dimethylamino)-3-(2-sulfo-1~{H}-imidazol-4-yl)propanoic acid
    27525
    KZ6
    CHEMBL101265
    ZINC000000167246    		 1 C7 H5 I O2 InChI=1S/C7H5IO2/c8-6-3-1
    -5(2-4-6)7(9)10/h1-4H,(H,
    9,10);
    GHICCUXQJBDNRN-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)O)I; OC(=O)c1ccc(I)cc1 4-iodobenzoic acid
    27526
    KZ7    		 0 C14 H14 Cl N3 O4 S InChI=1S/C14H14ClN3O4S/c1
    5-8-3-7(1-2-11(8)19)4-10-
    14(22)18(5-12(20)21)13(17
    -10)9(16)6-23/h1-4,9,19,2
    3H,5-6,16H2,(H,20,21)/t9-
    /m0/s1;
    BIXSGMYMNORNHX-VIFPVBQESA-N    		 N[C@@H](CS)C1=N\C(=C/c2ccc(O)c(Cl)c2)C(=
    O)N1CC(O)=O; N[CH](CS)C1=NC(=Cc2ccc(O)c(
    Cl)c2)C(=O)N1CC(O)=O; NC(CS)C=1N(CC(=O)O
    )C(=O)C(N=1)=[C@H]c2ccc(c(c2)Cl)O; c1cc(
    c(cc1C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O)Cl)
    O; c1cc(c(cc1/C=C\2/C(=O)N(C(=N2)[C@H](C
    S)N)CC(=O)O)Cl)O    		 {(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-chloro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
    CHROMOPHORE (CYS-TYR-GLY)3-Cl
    27527
    KZ8
    CHEMBL4451424    		 4 C23 H20 N4 O5 S InChI=1S/C23H20N4O5S/c1-3
    2-21-12-11-16(33(30,31)27
    -15-7-3-2-4-8-15)13-20(21
    )24-22(28)14-19-17-9-5-6-
    10-18(17)23(29)26-25-19/h
    2-13,27H,14H2,1H3,(H,24,2
    8)(H,26,29);
    XJTPZDXOGCHWMM-UHFFFAOYSA-N    		 COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S
    ](=O)(=O)Nc4ccccc4; COc1ccc(cc1NC(=O)CC2
    =NNC(=O)c3c2cccc3)S(=O)(=O)Nc4ccccc4    		 ~{N}-[2-methoxy-5-(phenylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
    27528
    KZ9
    CHEMBL1213954
    ZINC000002601603    		 2 C14 H14 N2 O2 S InChI=1S/C14H14N2O2S/c17-
    9-4-1-3-8(7-9)13-12-10(15
    -14(19)16-13)5-2-6-11(12)
    18/h1,3-4,7,13,17H,2,5-6H
    2,(H2,15,16,19)/t13-/m0/s
    1;
    BJTGVSGWTIUCSM-ZDUSSCGKSA-N    		 Oc1cccc(c1)[CH]2NC(=S)NC3=C2C(=O)CCC3; c
    1cc(cc(c1)O)C2C3=C(CCCC3=O)NC(=S)N2; c1c
    c(cc(c1)O)[C@H]2C3=C(CCCC3=O)NC(=S)N2; O
    =C3C1=C(NC(=S)NC1c2cccc(O)c2)CCC3; Oc1cc
    cc(c1)[C@@H]2NC(=S)NC3=C2C(=O)CCC3    		 (S)-4-(3-HYDROXYPHENYL)-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQUINAZOLIN-5(6H)-ONE;
    (4S)-4-(3-hydroxyphenyl)-2-thioxo-2,3,4,6,7,8-hexahydroquinazolin-5(1H)-one
    27529
    KZA    		 1 C21 H24 F2 N10 O7 P2 S2 InChI=1S/C21H24F2N10O7P2S
    2/c22-11-9(32-6-30-13-17(
    24)26-4-28-19(13)32)1-8-2
    -36-41(34,43)40-16-10(3-3
    7-42(35,44)39-15(8)11)38-
    21(12(16)23)33-7-31-14-18
    (25)27-5-29-20(14)33/h4-1
    2,15-16,21H,1-3H2,(H,34,4
    3)(H,35,44)(H2,24,26,28)(
    H2,25,27,29)/t8-,9-,10-,1
    1+,12-,15-,16-,21-,41-,42
    -/m1/s1;
    TYYDPOXHOPCCQR-SWACTAJXSA-N    		 c1nc(c2c(n1)n(cn2)C3CC4COP(=O)(OC5C(COP(
    =O)(OC4C3F)S)OC(C5F)n6cnc7c6ncnc7N)S)N;
    c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]4CO[P@](
    =O)(O[C@@H]5[C@@H](CO[P@](=O)(O[C@H]4[C@
    H]3F)S)O[C@H]([C@@H]5F)n6cnc7c6ncnc7N)S)
    N; Nc1ncnc2n(cnc12)[CH]3C[CH]4CO[P](S)(=
    O)O[CH]5[CH](F)[CH](O[CH]5CO[P](S)(=O)O[
    CH]4[CH]3F)n6cnc7c(N)ncnc67; Nc1ncnc2n(c
    nc12)[C@@H]3C[C@@H]4CO[P@](S)(=O)O[C@H]5
    [C@@H](F)[C@@H](O[C@@H]5CO[P@](S)(=O)O[C
    @H]4[C@H]3F)n6cnc7c(N)ncnc67    		 9-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine
    27530
    KZB    		 29 C33 H54 O10 InChI=1S/C33H54O10/c1-15-
    7-10-33(40-14-15)16(2)23-
    29(43-33)26(37)24-18-6-5-
    17-11-21(41-30-28(39)27(3
    8)25(36)22(13-34)42-30)20
    (35)12-32(17,4)19(18)8-9-
    31(23,24)3/h15-30,34-39H,
    5-14H2,1-4H3/t15-,16+,17+
    ,18-,19+,20-,21-,22-,23+,
    24-,25-,26+,27+,28-,29+,3
    0-,31-,32+,33-/m0/s1;
    PDUIOILJOMOEIH-KWMFFDLQSA-N    		 C[C@H]1CC[C@]2([C@@H]([C@@H]3[C@@H](O2)[
    C@@H]([C@H]4[C@]3(CC[C@@H]5[C@@H]4CC[C@H
    ]6[C@]5(C[C@@H]([C@H](C6)O[C@@H]7[C@H]([
    C@@H]([C@H]([C@@H](O7)CO)O)O)O)O)C)C)O)C
    )OC1; C[C@H]1CC[C@]2(OC1)O[C@H]3[C@H](O)
    [C@@H]4[C@H]5CC[C@@H]6C[C@H](O[C@H]7O[C@
    @H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](
    O)C[C@@]6(C)[C@@H]5CC[C@@]4(C)[C@@H]3[C@
    H]2C; CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6
    C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)
    O)C)OC1; C[CH]1CC[C]2(OC1)O[CH]3[CH](O)[
    CH]4[CH]5CC[CH]6C[CH](O[CH]7O[CH](CO)[CH
    ](O)[CH](O)[CH]7O)[CH](O)C[C]6(C)[CH]5CC
    [C]4(C)[CH]3[CH]2C    		 (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-[(1~{S},2~{R},3~{R},4~{R},5'~{S},6~{S},7~{R},8~{S},9~{R},12~{R},13~{R},15~{S},16~{S},18~{R})-5',7,9,13-tetramethyl-3,15-bis(oxidanyl)spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-16-yl]oxy-oxane-3,4,5-triol
    27531
    KZC    		 1 C18 H17 N3 O2 InChI=1S/C18H17N3O2/c22-1
    7-12-15(14-8-4-5-9-16(14)
    21-17)18(23)20-11-10-19-1
    3-6-2-1-3-7-13/h1-9,12,19
    H,10-11H2,(H,20,23)(H,21,
    22);
    FTMBCXQGAOJUAX-UHFFFAOYSA-N    		 O=C1Nc2ccccc2C(=C1)C(=O)NCCNc3ccccc3; c1
    ccc(cc1)NCCNC(=O)C2=CC(=O)Nc3c2cccc3; O=
    C(NCCNc1ccccc1)C1=CC(=O)Nc2ccccc21    		 N-(2-anilinoethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
    27532
    KZD
    CHEMBL5174467    		 1 C36 H44 F N3 O4 InChI=1S/C36H44FN3O4/c1-2
    3-22-40-24(2)29(32(34(41)
    42)44-35(3,4)5)31(39-19-1
    7-36(6,7)18-20-39)30(33(4
    0)38-23)26-10-14-28(15-11
    -26)43-21-16-25-8-12-27(3
    7)13-9-25/h8-15,22,32H,16
    -21H2,1-7H3,(H,41,42)/t32
    -/m0/s1;
    ZXUYTEAXOFIVGG-YTTGMZPUSA-N    		 Cc1cn2c(c(c(c(c2n1)c3ccc(cc3)OCCc4ccc(cc
    4)F)N5CCC(CC5)(C)C)[C@@H](C(=O)O)OC(C)(C
    )C)C; Cc1cn2c(c(c(c(c2n1)c3ccc(cc3)OCCc4
    ccc(cc4)F)N5CCC(CC5)(C)C)C(C(=O)O)OC(C)(
    C)C)C; Cc1cn2c(C)c([CH](OC(C)(C)C)C(O)=O
    )c(N3CCC(C)(C)CC3)c(c4ccc(OCCc5ccc(F)cc5
    )cc4)c2n1; O=C(O)C(OC(C)(C)C)c1c(c(c2nc(
    C)cn2c1C)c1ccc(OCCc2ccc(F)cc2)cc1)N1CCC(
    C)(C)CC1; Cc1cn2c(C)c([C@H](OC(C)(C)C)C(
    O)=O)c(N3CCC(C)(C)CC3)c(c4ccc(OCCc5ccc(F
    )cc5)cc4)c2n1    		 (2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid
    27533
    KZE    		 1 C30 H53 O4 P InChI=1S/C30H53O4P/c1-25(
    2)13-8-14-26(3)15-9-16-27
    (4)17-10-18-28(5)19-11-20
    -29(6)21-12-22-30(7)23-24
    -34-35(31,32)33/h13,15,17
    ,19,21,30H,8-12,14,16,18,
    20,22-24H2,1-7H3,(H2,31,3
    2,33)/b26-15-,27-17-,28-1
    9-,29-21-/t30-/m1/s1;
    QHBZVPDZRJSJAI-IFQOQNDLSA-N    		 CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C
    (C)C)CCOP(=O)(O)O; C[C@@H](CCO[P](O)(O)=
    O)CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C
    )/CCC=C(C)C; C[C@H](CC/C=C(/C)\CC/C=C(/C
    )\CC/C=C(/C)\CC/C=C(/C)\CCC=C(C)C)CCOP(=
    O)(O)O; C[CH](CCO[P](O)(O)=O)CCC=C(C)CCC
    =C(C)CCC=C(C)CCC=C(C)CCC=C(C)C    		 [(3~{R},6~{Z},10~{Z},14~{Z},18~{Z})-3,7,11,15,19,23-hexamethyltetracosa-6,10,14,18,22-pentaenyl] dihydrogen phosphate
    27534
    KZF
    DB03309
    ZINC000001710230    		 3 C8 H17 N O3 S InChI=1S/C8H17NO3S/c10-13
    (11,12)7-6-9-8-4-2-1-3-5-
    8/h8-9H,1-7H2,(H,10,11,12
    );
    MKWKNSIESPFAQN-UHFFFAOYSA-N    		 C1CCC(CC1)[NH2+]CCS(=O)(=O)[O-]; [O-][S]
    (=O)(=O)CC[NH2+]C1CCCCC1    		 2-(cyclohexylazaniumyl)ethanesulfonate
    27535
    KZG    		 0 C14 H14 I N3 O4 S InChI=1S/C14H14IN3O4S/c15
    -8-3-7(1-2-11(8)19)4-10-1
    4(22)18(5-12(20)21)13(17-
    10)9(16)6-23/h1-4,9,19,23
    H,5-6,16H2,(H,20,21)/b10-
    4-/t9-/m0/s1;
    UESGSZPXJWVZOG-SGRPLGENSA-N    		 c1cc(c(cc1/C=C\2/C(=O)N(C(=N2)[C@H](CS)N
    )CC(=O)O)I)O; N[CH](CS)C1=NC(=Cc2ccc(O)c
    (I)c2)C(=O)N1CC(O)=O; c1cc(c(cc1C=C2C(=O
    )N(C(=N2)C(CS)N)CC(=O)O)I)O; NC(CS)C1=N/
    C(C(N1CC(O)=O)=O)=C\c2cc(c(cc2)O)I; N[C@
    @H](CS)C1=N\C(=C/c2ccc(O)c(I)c2)C(=O)N1C
    C(O)=O    		 {(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-iodophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}aceti c acid;
    CHROMOPHORE (CYS-TYR-GLY)3-I
    27536
    KZH    		 26 C18 H28 O3 InChI=1S/C18H28O3/c1-2-3-
    11-14-17(19)15-12-9-7-5-4
    -6-8-10-13-16-18(20)21/h3
    ,7,9,11-12,15H,2,4-6,8,10
    ,13-14,16H2,1H3,(H,20,21)
    /b9-7?,11-3?,15-12+;
    BNMYUQILBYIYOG-GLVBUJDASA-N    		 CC\C=C/CC(=O)\C=C\C=C\CCCCCCCC(O)=O; CCC
    =CCC(=O)C=CC=CCCCCCCCC(=O)O; CCC=CCC(=O)
    C=CC=CCCCCCCCC(O)=O    		 (13-oxo-9(Z),11(E),15(Z)-octadecatrienoic acid)
    27537
    KZI
    ZINC000003994671    		 1 C19 H26 N6 O3 InChI=1S/C19H26N6O3/c1-27
    -12-7-11(8-13(9-12)28-2)2
    3-19-17(18(21)26)22-10-16
    (25-19)24-15-6-4-3-5-14(1
    5)20/h7-10,14-15H,3-6,20H
    2,1-2H3,(H2,21,26)(H2,23,
    24,25)/t14-,15+/m0/s1;
    QWHIZRAQVGLTOV-LSDHHAIUSA-N    		 COc1cc(cc(c1)OC)Nc2c(ncc(n2)N[C@@H]3CCCC
    [C@@H]3N)C(=O)N; COc1cc(Nc2nc(N[C@@H]3CC
    CC[C@@H]3N)cnc2C(N)=O)cc(OC)c1; COc1cc(N
    c2nc(N[CH]3CCCC[CH]3N)cnc2C(N)=O)cc(OC)c
    1; COc1cc(cc(c1)OC)Nc2c(ncc(n2)NC3CCCCC3
    N)C(=O)N    		 5-{[(1R,2S)-2-aminocyclohexyl]amino}-3-[(3,5-dimethoxyphenyl)amino]pyrazine-2-carboxamide
    27538
    KZJ
    CHEMBL4453441    		 2 C23 H20 N8 O2 InChI=1S/C23H20N8O2/c1-25
    -18-11-20(29-31-19(13-26-
    21(18)31)22(32)27-15-6-7-
    15)28-17-3-2-10-30(23(17)
    33)16-8-4-14(12-24)5-9-16
    /h2-5,8-11,13,15,25H,6-7H
    2,1H3,(H,27,32)(H,28,29);
    LMOIQLXOGZDGRD-UHFFFAOYSA-N    		 CNc1cc(nn2c1ncc2C(=O)NC3CC3)NC4=CC=CN(C4
    =O)c5ccc(cc5)C#N; CNc1cc(NC2=CC=CN(C2=O)
    c3ccc(cc3)C#N)nn4c(cnc14)C(=O)NC5CC5; N1
    (C(=O)C(=CC=C1)Nc2cc(c4n(n2)c(C(=O)NC3CC
    3)cn4)NC)c5ccc(cc5)C#N    		 6-{[1-(4-cyanophenyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
    27539
    KZK
    CHEMBL4591066
    ZINC000016097357    		 4 C23 H27 N3 O4 S InChI=1S/C23H27N3O4S/c1-3
    0-22-11-10-18(31(28,29)26
    -12-6-2-3-7-13-26)15-21(2
    2)25-23(27)14-17-16-24-20
    -9-5-4-8-19(17)20/h4-5,8-
    11,15-16,24H,2-3,6-7,12-1
    4H2,1H3,(H,25,27);
    WUSKETSOXMZDPT-UHFFFAOYSA-N    		 COc1ccc(cc1NC(=O)Cc2c[nH]c3c2cccc3)S(=O)
    (=O)N4CCCCCC4; COc1ccc(cc1NC(=O)Cc2c[nH]
    c3ccccc23)[S](=O)(=O)N4CCCCCC4    		 ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(1~{H}-indol-3-yl)ethanamide
    27540
    KZL
    ZINC000058660900    		 1 C18 H24 N8 O3 InChI=1S/C18H24N8O3/c1-18
    (2,8-19)24-17-23-15(13(14
    (20)27)16-25-21-9-26(16)1
    7)22-10-5-11(28-3)7-12(6-
    10)29-4/h5-7,9,22H,8,19H2
    ,1-4H3,(H2,20,27)(H,23,24
    );
    AEEITZXNPLOKQJ-UHFFFAOYSA-N    		 CC(C)(CN)Nc1nc(c(c2n1cnn2)C(=O)N)Nc3cc(c
    c(c3)OC)OC; COc1cc(Nc2nc(NC(C)(C)CN)n3cn
    nc3c2C(N)=O)cc(OC)c1    		 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
    27541
    KZM
    ZINC000038517410    		 1 C26 H30 N8 O4 InChI=1S/C26H30N8O4/c1-37
    -17-11-15(12-18(13-17)38-
    2)29-24-21(22(28)36)25-31
    -23(14-6-5-7-16(35)10-14)
    33-34(25)26(32-24)30-20-9
    -4-3-8-19(20)27/h5-7,10-1
    3,19-20,29,35H,3-4,8-9,27
    H2,1-2H3,(H2,28,36)(H,30,
    32)/t19-,20+/m0/s1;
    JQVIBYQWWUOARA-VQTJNVASSA-N    		 COc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)n4nc(n
    c4c2C(N)=O)c5cccc(O)c5)cc(OC)c1; COc1cc(
    cc(c1)OC)Nc2c(c3nc(nn3c(n2)N[C@@H]4CCCC[
    C@@H]4N)c5cccc(c5)O)C(=O)N; COc1cc(Nc2nc
    (N[CH]3CCCC[CH]3N)n4nc(nc4c2C(N)=O)c5ccc
    c(O)c5)cc(OC)c1; COc1cc(cc(c1)OC)Nc2c(c3
    nc(nn3c(n2)NC4CCCCC4N)c5cccc(c5)O)C(=O)N    		 5-{[(1R,2S)-2-aminocyclohexyl]amino}-7-[(3,5-dimethoxyphenyl)amino]-2-(3-hydroxyphenyl)[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
    27542
    KZN
    CHEMBL4462271    		 4 C26 H24 N4 O5 S InChI=1S/C26H24N4O5S/c1-3
    5-24-11-10-19(36(33,34)30
    -13-12-17-6-2-3-7-18(17)1
    6-30)14-23(24)27-25(31)15
    -22-20-8-4-5-9-21(20)26(3
    2)29-28-22/h2-11,14H,12-1
    3,15-16H2,1H3,(H,27,31)(H
    ,29,32);
    OBCUZJPWFQZKTN-UHFFFAOYSA-N    		 COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S
    ](=O)(=O)N4CCc5ccccc5C4; COc1ccc(cc1NC(=
    O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCc5cc
    ccc5C4    		 ~{N}-[5-(3,4-dihydro-1~{H}-isoquinolin-2-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
    27543
    KZO    		 2 C41 H68 O14 InChI=1S/C41H68O14/c1-35(
    2)24(54-33-29(48)26(45)20
    (44)17-51-33)9-11-41-18-4
    0(41)13-12-37(5)31(39(7)1
    0-8-25(55-39)36(3,4)50)19
    (43)15-38(37,6)23(40)14-2
    1(32(35)41)52-34-30(49)28
    (47)27(46)22(16-42)53-34/
    h19-34,42-50H,8-18H2,1-7H
    3/t19-,20-,21+,22-,23+,24
    +,25-,26+,27-,28+,29-,30-
    ,31+,32+,33+,34-,37-,38+,
    39-,40+,41-/m1/s1;
    QMNWISYXSJWHRY-RDWDXCDVSA-N    		 CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(
    CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO
    )O)O)O)OC8C(C(C(CO8)O)O)O)C; C[C@]12CC[C
    @@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C
    @H]4[C@@]1(C[C@H]([C@@H]2[C@]6(CC[C@@H](
    O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C
    @@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H
    ]([C@H]([C@@H](CO8)O)O)O; CC(C)(O)[CH]1C
    C[C](C)(O1)[CH]2[CH](O)C[C]3(C)[CH]4C[CH
    ](O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[C
    H]6C(C)(C)[CH](CC[C]67C[C]47CC[C]23C)O[C
    H]8OC[CH](O)[CH](O)[CH]8O; CC(C)(O)[C@H]
    1CC[C@@](C)(O1)[C@H]2[C@H](O)C[C@@]3(C)[
    C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)
    [C@H](O)[C@H]5O)[C@H]6C(C)(C)[C@H](CC[C@
    @]67C[C@@]47CC[C@]23C)O[C@@H]8OC[C@@H](O
    )[C@H](O)[C@H]8O    		 Astragaloside IV
    27544
    KZP
    CHEMBL4593051    		 2 C25 H20 Cl N7 InChI=1S/C25H20ClN7/c1-3-
    33-25-22(23(27)29-14-30-2
    5)21(32-33)11-10-18-15(2)
    4-9-20-19(18)12-13-28-24(
    20)31-17-7-5-16(26)6-8-17
    /h4-9,12-14H,3H2,1-2H3,(H
    ,28,31)(H2,27,29,30);
    AZFFXPMHTGBCGM-UHFFFAOYSA-N    		 CCn1c2c(c(n1)C#Cc3c(ccc4c3ccnc4Nc5ccc(cc
    5)Cl)C)c(ncn2)N; c2cnc(Nc1ccc(Cl)cc1)c5c
    2c(C#Cc4c3c(N)ncnc3n(CC)n4)c(cc5)C; CCn1
    nc(C#Cc2c(C)ccc3c(Nc4ccc(Cl)cc4)nccc23)c
    5c(N)ncnc15    		 5-[(4-amino-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-(4-chlorophenyl)-6-methylisoquinolin-1-amine
    27545
    KZQ
    ZINC000014954344    		 1 C19 H16 F N5 O2 InChI=1S/C19H16FN5O2/c1-1
    0-16(17(24-19(27)22-10)11
    -2-4-13(20)5-3-11)18(26)2
    3-14-6-7-15-12(8-14)9-21-
    25-15/h2-9,17H,1H3,(H,21,
    25)(H,23,26)(H2,22,24,27)
    /t17-/m0/s1;
    HEAIGWIZTYAQTC-KRWDZBQOSA-N    		 CC1=C(C(NC(=O)N1)c2ccc(cc2)F)C(=O)Nc3ccc
    4c(c3)c[nH]n4; Fc1ccc(cc1)C4NC(=O)NC(=C4
    C(=O)Nc2cc3cnnc3cc2)C; CC1=C([C@@H](NC(=
    O)N1)c2ccc(F)cc2)C(=O)Nc3ccc4n[nH]cc4c3;
    CC1=C([C@@H](NC(=O)N1)c2ccc(cc2)F)C(=O)
    Nc3ccc4c(c3)c[nH]n4; CC1=C([CH](NC(=O)N1
    )c2ccc(F)cc2)C(=O)Nc3ccc4n[nH]cc4c3    		 (4S)-4-(4-fluorophenyl)-N-(2H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
    27546
    KZR
    CHEMBL147044
    ZINC000013588987    		 1 C23 H39 N5 O InChI=1S/C23H39N5O/c1-2-2
    2(29)28(16-9-4-3-8-15-26-
    23(24)25)21-13-18-27(19-1
    4-21)17-12-20-10-6-5-7-11
    -20/h5-7,10-11,21H,2-4,8-
    9,12-19H2,1H3,(H4,24,25,2
    6);
    DFIQEYNYBQJLCL-UHFFFAOYSA-N    		 [H]/N=C(\N)/NCCCCCCN(C1CCN(CC1)CCc2ccccc
    2)C(=O)CC; CCC(=O)N(CCCCCCNC(=N)N)C1CCN(
    CCc2ccccc2)CC1; CCC(=O)N(CCCCCCNC(=N)N)C
    1CCN(CC1)CCc2ccccc2; CCC(=O)N(CCCCCCNC(N
    )=N)C1CCN(CC1)CCc2ccccc2    		 N-(6-carbamimidamidohexyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
    27547
    KZS    		 4 C20 H38 N4 O2 InChI=1S/C20H38N4O2/c1-5-
    25-15-20(16-26-6-2)9-7-17
    (8-10-20)19-18(13-22-23-1
    9)14-24(4)12-11-21-3/h13,
    17,21H,5-12,14-16H2,1-4H3
    ,(H,22,23);
    SPEGERVLTUWZPA-UHFFFAOYSA-N    		 CCOCC1(CCC(CC1)c2[nH]ncc2CN(C)CCNC)COCC;
    CCOCC1(CCC(CC1)c2c(cn[nH]2)CN(C)CCNC)CO
    CC; CCOCC1(CCC(CC1)c2nncc2CN(C)CCNC)COCC    		 N~1~-({5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl}methyl)-N~1~,N~2~-dimethylethane-1,2-diamine;
    GSK3368715
    27548
    KZT
    CHEMBL4549287    		 4 C24 H27 N3 O4 S InChI=1S/C24H27N3O4S/c1-3
    1-23-11-10-19(32(29,30)27
    -14-6-2-3-7-15-27)17-22(2
    3)26-24(28)16-18-12-13-25
    -21-9-5-4-8-20(18)21/h4-5
    ,8-13,17H,2-3,6-7,14-16H2
    ,1H3,(H,26,28);
    NMFIWQRACOVPFY-UHFFFAOYSA-N    		 COc1ccc(cc1NC(=O)Cc2ccnc3c2cccc3)S(=O)(=
    O)N4CCCCCC4; COc1ccc(cc1NC(=O)Cc2ccnc3cc
    ccc23)[S](=O)(=O)N4CCCCCC4    		 ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-quinolin-4-yl-ethanamide
    27549
    KZU
    CHEMBL4227437    		 1 C24 H27 N7 O3 S2 InChI=1S/C24H27N7O3S2/c1-
    16-9-17(2)27-24(26-16)35-
    15-22(32)28-23-25-12-21(3
    6-23)11-18-5-4-6-20(10-18
    )34-14-19-13-31(30-29-19)
    7-8-33-3/h4-6,9-10,12-13H
    ,7-8,11,14-15H2,1-3H3,(H,
    25,28,32);
    MAUGCLAAQLDMTD-UHFFFAOYSA-N    		 COCCn1cc(COc2cccc(Cc3sc(NC(=O)CSc4nc(C)c
    c(C)n4)nc3)c2)nn1; Cc1cc(nc(n1)SCC(=O)Nc
    2ncc(s2)Cc3cccc(c3)OCc4cn(nn4)CCOC)C    		 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)-1,2,3-triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]ethanamide;
    triazole-based sirtuin-rearranging ligand (SirReal)
    27550
    KZV    		 0 C14 H14 F N3 O4 S InChI=1S/C14H14FN3O4S/c15
    -8-3-7(1-2-11(8)19)4-10-1
    4(22)18(5-12(20)21)13(17-
    10)9(16)6-23/h1-4,9,19,23
    H,5-6,16H2,(H,20,21)/t9-/
    m0/s1;
    VLHZURFNMGSQIL-VIFPVBQESA-N    		 NC(CS)C=1N(CC(=O)O)C(=O)C(N=1)=[C@H]c2cc
    (F)c(cc2)O; c1cc(c(cc1C=C2C(=O)N(C(=N2)C
    (CS)N)CC(=O)O)F)O; N[CH](CS)C1=NC(=Cc2cc
    c(O)c(F)c2)C(=O)N1CC(O)=O; c1cc(c(cc1/C=
    C\2/C(=O)N(C(=N2)[C@H](CS)N)CC(=O)O)F)O;
    N[C@@H](CS)C1=N\C(=C/c2ccc(O)c(F)c2)C(=
    O)N1CC(O)=O    		 {(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}ace tic acid;
    CHROMOPHORE (CYS-TYR-GLY)-3F
    27551
    KZX    		 1 C14 H13 F N2 O InChI=1S/C14H13FN2O/c1-10
    -5-6-16-9-13(10)17-14(18)
    8-11-3-2-4-12(15)7-11/h2-
    7,9H,8H2,1H3,(H,17,18);
    MLLQAKCWQMHQOK-UHFFFAOYSA-N    		 O=C(Nc1cnccc1C)Cc1cccc(F)c1; Cc1ccncc1NC
    (=O)Cc2cccc(c2)F; Cc1ccncc1NC(=O)Cc2cccc
    (F)c2    		 2-(3-fluorophenyl)-N-(4-methylpyridin-3-yl)acetamide
    27552
    KZY    		 0 C15 H17 N3 O4 S InChI=1S/C15H17N3O4S/c1-8
    -4-9(2-3-12(8)19)5-11-15(
    22)18(6-13(20)21)14(17-11
    )10(16)7-23/h2-5,10,19,23
    H,6-7,16H2,1H3,(H,20,21)/
    b11-5-/t10-/m0/s1;
    BJLXCEQLOHEWMA-QIMWGGGBSA-N    		 NC(CS)C1=N/C(C(N1CC(=O)O)=O)=C\c2cc(c(cc
    2)O)C; Cc1cc(ccc1O)C=C2N=C([CH](N)CS)N(C
    C(O)=O)C2=O; Cc1cc(ccc1O)/C=C\2/C(=O)N(C
    (=N2)[C@H](CS)N)CC(=O)O; Cc1cc(ccc1O)C=C
    2C(=O)N(C(=N2)C(CS)N)CC(=O)O; Cc1cc(ccc1
    O)\C=C2/N=C([C@@H](N)CS)N(CC(O)=O)C2=O    		 {(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-methylphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
    CHROMOPHORE (CYS-TYR-GLY)3-CH3
    27553
    KZZ
    CHEMBL4453158    		 4 C32 H33 N5 O2 InChI=1S/C32H33N5O2/c1-39
    -30-14-13-24(26-11-4-5-12
    -27(26)30)20-36-17-15-29-
    28(21-36)31(35-37(29)18-1
    6-33)32(38)34-19-23-9-6-8
    -22-7-2-3-10-25(22)23/h2-
    14H,15-21,33H2,1H3,(H,34,
    38);
    WADXPVUOGGMXPD-UHFFFAOYSA-N    		 COc1ccc(CN2CCc3n(CCN)nc(C(=O)NCc4cccc5cc
    ccc45)c3C2)c6ccccc16; COc1ccc(c2c1cccc2)
    CN3CCc4c(c(nn4CCN)C(=O)NCc5cccc6c5cccc6)
    C3    		 1-(2-azanylethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide
    27554
    L00
    CHEMBL1088070
    ZINC000016052258    		 1 C26 H35 Cl N6 O4 S InChI=1S/C26H35ClN6O4S/c1
    -17-13-19(17)16-33(11-12-
    36-4)21-14-20(22(27)23(29
    -21)32(3)38(5,34)35)24-30
    -31-25(37-24)26(2,28)15-1
    8-9-7-6-8-10-18/h6-10,14,
    17,19H,11-13,15-16,28H2,1
    -5H3/t17-,19+,26+/m0/s1;
    NIFMMESJJLKLHP-BNJIMDBKSA-N    		 CC1CC1CN(CCOC)c2cc(c(c(n2)N(C)S(=O)(=O)C
    )Cl)c3nnc(o3)C(C)(Cc4ccccc4)N; O=S(=O)(N
    (c2nc(N(CC1CC1C)CCOC)cc(c2Cl)c3nnc(o3)C(
    N)(C)Cc4ccccc4)C)C; C[C@H]1C[C@@H]1CN(CC
    OC)c2cc(c(c(n2)[N@](C)S(=O)(=O)C)Cl)c3nn
    c(o3)[C@@](C)(Cc4ccccc4)N; COCCN(C[C@H]1
    C[C@@H]1C)c2cc(c(Cl)c(n2)N(C)[S](C)(=O)=
    O)c3oc(nn3)[C@](C)(N)Cc4ccccc4; COCCN(C[
    CH]1C[CH]1C)c2cc(c(Cl)c(n2)N(C)[S](C)(=O
    )=O)c3oc(nn3)[C](C)(N)Cc4ccccc4    		 (2R)-2-(5-{3-chloro-6-((2-methoxyethyl){[(1S,2S)-2-methylcyclopropyl]methyl}amino)-2-[methyl(methylsulfonyl)amino]pyrid in-4-yl}-1,3,4-oxadiazol-2-yl)-1-phenylpropan-2-amine;
    N-(4-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIAZOL-2-YL}-3-CHLORO-6-[(2-METHOXYETHYL){[(1S,2S)-2-METHYLCYCLO PROPYL]METHYL}AMINO]PYRIDIN-2-YL)-N-METHYLMETHANESULFONAMIDE
    27555
    L01
    CHEMBL443239
    ZINC000028968529    		 1 C32 H41 N3 O4 InChI=1S/C32H41N3O4/c1-4-
    17-35(18-5-2)32(38)27-15-
    10-14-26(21-27)31(37)34-2
    9(20-24-11-7-6-8-12-24)30
    (36)23-33-22-25-13-9-16-2
    8(19-25)39-3/h6-16,19,21,
    29-30,33,36H,4-5,17-18,20
    ,22-23H2,1-3H3,(H,34,37)/
    t29-,30+/m0/s1;
    WPRACYICKOKGTO-XZWHSSHBSA-N    		 CCCN(CCC)C(=O)c1cccc(c1)C(=O)NC(Cc2ccccc
    2)C(CNCc3cccc(c3)OC)O; CCCN(CCC)C(=O)c1c
    ccc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNCc3
    cccc(OC)c3; CCCN(CCC)C(=O)c1cccc(c1)C(=O
    )N[C@@H](Cc2ccccc2)[C@@H](CNCc3cccc(c3)O
    C)O; O=C(N(CCC)CCC)c1cccc(c1)C(=O)NC(Cc2
    ccccc2)C(O)CNCc3cc(OC)ccc3; CCCN(CCC)C(=
    O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H]
    (O)CNCc3cccc(OC)c3    		 3-[({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)(HYDROXY)METHYL]-N,N-DIPROPYLBENZAMIDE;
    HYDROXYETHYLAMINE BACE INHIBITOR
    27556
    L02
    CHEMBL75691
    DB08061
    ZINC000005974200    		 1 C14 H16 Cl N3 InChI=1S/C14H16ClN3/c15-1
    2-3-1-10(2-4-12)13-9-14(1
    8-17-13)11-5-7-16-8-6-11/
    h1-4,9,11,16H,5-8H2,(H,17
    ,18);
    GELALLNTKKLQLM-UHFFFAOYSA-N    		 Clc1ccc(cc1)c2nnc(c2)C3CCNCC3; c1cc(ccc1
    c2cc([nH]n2)C3CCNCC3)Cl; Clc1ccc(cc1)c2c
    c([nH]n2)C3CCNCC3    		 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE
    27557
    L03
    CHEMBL225664
    DB08062
    ZINC000018004728    		 1 C9 H8 Cl N3 S InChI=1S/C9H8ClN3S/c1-14-
    9-11-8(12-13-9)6-2-4-7(10
    )5-3-6/h2-5H,1H3,(H,11,12
    ,13);
    YXVAYMRODBYXIQ-UHFFFAOYSA-N    		 CSc1[nH]c(nn1)c2ccc(Cl)cc2; CSc1[nH]c(nn
    1)c2ccc(cc2)Cl; Clc1ccc(cc1)c2nnc(SC)n2    		 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE
    27558
    L04
    CHEMBL8933
    ZINC000024608115    		 1 C43 H48 F N3 O5 InChI=1S/C43H48FN3O5/c1-2
    9(2)26-39(41(49)45-37-12-
    4-3-5-13-37)46-40(48)33(2
    0-17-30-15-18-31(19-16-30
    )32-21-23-36(44)24-22-32)
    27-34(43(51)52)10-8-9-25-
    47-28-35-11-6-7-14-38(35)
    42(47)50/h3-7,11-16,18-19
    ,21-24,29,33-34,39H,8-10,
    17,20,25-28H2,1-2H3,(H,45
    ,49)(H,46,48)(H,51,52)/t3
    3-,34+,39+/m1/s1;
    WSHMSPGZDPZGRV-GZYXPWJKSA-N    		 CC(C)CC(C(=O)Nc1ccccc1)NC(=O)C(CCc2ccc(c
    c2)c3ccc(cc3)F)CC(CCCCN4Cc5ccccc5C4=O)C(
    =O)O; CC(C)C[CH](NC(=O)[CH](CCc1ccc(cc1)
    c2ccc(F)cc2)C[CH](CCCCN3Cc4ccccc4C3=O)C(
    O)=O)C(=O)Nc5ccccc5; CC(C)C[C@H](NC(=O)[
    C@H](CCc1ccc(cc1)c2ccc(F)cc2)C[C@H](CCCC
    N3Cc4ccccc4C3=O)C(O)=O)C(=O)Nc5ccccc5; O
    =C(Nc1ccccc1)C(NC(=O)C(CCc3ccc(c2ccc(F)c
    c2)cc3)CC(C(=O)O)CCCCN5C(=O)c4ccccc4C5)C
    C(C)C; CC(C)C[C@@H](C(=O)Nc1ccccc1)NC(=O
    )[C@H](CCc2ccc(cc2)c3ccc(cc3)F)C[C@H](CC
    CCN4Cc5ccccc5C4=O)C(=O)O    		 6-(4'-FLUORO-BIPHENYL-4-YL)-4-(3-METHYL-1-PHENYLCARBAMOYL-BUTYLCARBAMOYL)-2-[4-(1-OXO-1,3-DIHYDRO-ISOINDOL-2-YL)-BUTYL]-HEXANOIC ACID;
    L004
    27559
    L05
    CHEMBL189938
    DB08063    		 4 C24 H20 N2 O3 InChI=1S/C24H20N2O3/c1-29
    -20-14-12-19(13-15-20)25-
    22-21(18-10-6-3-7-11-18)2
    3(27)26(24(22)28)16-17-8-
    4-2-5-9-17/h2-15,25H,16H2
    ,1H3;
    HLZMYWLMBBLASX-UHFFFAOYSA-N    		 O=C1C(=C(C(=O)N1Cc2ccccc2)Nc3ccc(OC)cc3)
    c4ccccc4; COc1ccc(cc1)NC2=C(C(=O)N(C2=O)
    Cc3ccccc3)c4ccccc4; COc1ccc(NC2=C(C(=O)N
    (Cc3ccccc3)C2=O)c4ccccc4)cc1    		 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE
    27560
    L06    		 3 C7 H15 N3 O2 S InChI=1S/C7H15N3O2S/c8-7(
    9)10-3-1-2-5(4-13)6(11)12
    /h5,13H,1-4H2,(H,11,12)(H
    4,8,9,10)/t5-/m0/s1;
    JOVIPJZDTSYNNW-YFKPBYRVSA-N    		 O=C(O)C(CCCNC(=[N@H])N)CS; C(C[C@@H](CS)
    C(=O)O)CNC(=N)N; NC(=N)NCCC[C@@H](CS)C(O
    )=O; C(CC(CS)C(=O)O)CNC(=N)N; NC(=N)NCCC
    [CH](CS)C(O)=O    		 5-{[AMINO(IMINO)METHYL]AMINO}-2-(SULFANYLMETHYL)PENTANOIC ACID
    27561
    L07
    CHEMBL512901
    ZINC000040843022    		 8 C13 H13 N3 S InChI=1S/C13H13N3S/c1-2-5
    -10-16-11-12(17-10)8-6-3-
    4-7-9(8)15-13(11)14/h3-4,
    6-7H,2,5H2,1H3,(H2,14,15);
    NFYMGJSUKCDVJR-UHFFFAOYSA-N    		 CCCc1sc2c3ccccc3nc(N)c2n1; n2c1ccccc1c3s
    c(nc3c2N)CCC; CCCc1nc2c(s1)c3ccccc3nc2N    		 2-propyl[1,3]thiazolo[4,5-c]quinolin-4-amine;
    CL075;
    3M-002
    27562
    L08
    CHEMBL1233907
    DB02177
    ZINC000016051394    		 4 C25 H26 N4 O4 S InChI=1S/C25H26N4O4S/c1-3
    -33-22-6-4-5-7-24(22)34-2
    3-9-8-19(16-21(23)29(31)3
    2)20-10-11-26-25(17-20)28
    -14-12-27(13-15-28)18(2)3
    0/h4-11,16-17H,3,12-15H2,
    1-2H3;
    GKGJFUXSTSUKPB-UHFFFAOYSA-N    		 CCOc1ccccc1Sc2ccc(cc2[N+](=O)[O-])c3ccnc
    (c3)N4CCN(CC4)C(=O)C; [O-][N+](=O)c2c(Sc
    1ccccc1OCC)ccc(c2)c3cc(ncc3)N4CCN(C(=O)C
    )CC4; CCOc1ccccc1Sc2ccc(cc2[N+]([O-])=O)
    c3ccnc(c3)N4CCN(CC4)C(C)=O    		 1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYL}PYRIDIN-2-YL)PIPERAZINE
    27563
    L09
    CHEMBL191598
    DB08064
    ZINC000016051617    		 1 C20 H22 Cl N5 O2 InChI=1S/C20H22ClN5O2/c1-
    20(2,3)17-10-18(26-25-17)
    24-19(27)23-14-6-7-16(21)
    13(9-14)12-28-15-5-4-8-22
    -11-15/h4-11H,12H2,1-3H3,
    (H3,23,24,25,26,27);
    NTMADESEDXKNFZ-UHFFFAOYSA-N    		 O=C(Nc1cc(nn1)C(C)(C)C)Nc2cc(c(Cl)cc2)CO
    c3cccnc3; CC(C)(C)c1cc([nH]n1)NC(=O)Nc2c
    cc(Cl)c(COc3cccnc3)c2; CC(C)(C)c1cc([nH]
    n1)NC(=O)Nc2ccc(c(c2)COc3cccnc3)Cl    		 N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRIDIN-3-YLOXY)METHYL]PHENYL}UREA
    27564
    L0A    		 0 C56 H92 O29 InChI=1S/C56H92O29/c1-19-
    7-10-56(75-17-19)20(2)31-
    45(85-56)37(67)32-22-6-5-
    21-11-26(24(61)12-55(21,4
    )23(22)8-9-54(31,32)3)76-
    50-42(72)39(69)44(30(16-6
    0)80-50)81-53-48(47(36(66
    )29(15-59)79-53)83-49-40(
    70)33(63)25(62)18-74-49)8
    4-52-43(73)46(35(65)28(14
    -58)78-52)82-51-41(71)38(
    68)34(64)27(13-57)77-51/h
    19-53,57-73H,5-18H2,1-4H3
    /t19-,20-,21-,22+,23+,24+
    ,25-,26+,27-,28+,29+,30-,
    31-,32+,33-,34+,35+,36-,3
    7+,38-,39-,40-,41+,42-,43
    +,44+,45+,46-,47+,48-,49+
    ,50-,51+,52-,53-,54+,55+,
    56+/m1/s1;
    UVYVLBIGDKGWPX-WARWRJHWSA-N    		 C[CH]1CC[C]2(OC1)O[CH]3[CH](O)[CH]4[CH]5
    CC[CH]6C[CH](O[CH]7O[CH](CO)[CH](O[CH]8O
    [CH](CO)[CH](O)[CH](O[CH]9OC[CH](O)[CH](
    O)[CH]9O)[CH]8O[CH]%10O[CH](CO)[CH](O)[C
    H](O[CH]%11O[CH](CO)[CH](O)[CH](O)[CH]%1
    1O)[CH]%10O)[CH](O)[CH]7O)[CH](O)C[C]6(C
    )[CH]5CC[C]4(C)[CH]3[CH]2C; CC1CCC2(C(C3
    C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(
    C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO
    9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2
    )CO)O)O)O)O)O)O)O)C)C)O)C)OC1; C[C@@H]1C
    C[C@]2(OC1)O[C@@H]3[C@@H](O)[C@@H]4[C@H]
    5CC[C@@H]6C[C@H](O[C@@H]7O[C@H](CO)[C@H]
    (O[C@H]8O[C@@H](CO)[C@@H](O)[C@H](O[C@@H
    ]9OC[C@@H](O)[C@@H](O)[C@H]9O)[C@H]8O[C@
    H]%10O[C@@H](CO)[C@H](O)[C@@H](O[C@@H]%1
    1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]%11O)[
    C@@H]%10O)[C@H](O)[C@H]7O)[C@@H](O)C[C@]
    6(C)[C@H]5CC[C@@]4(C)[C@@H]3[C@H]2C; C[C
    @@H]1CC[C@]2([C@@H]([C@@H]3[C@H](O2)[C@H
    ]([C@H]4[C@]3(CC[C@H]5[C@@H]4CC[C@H]6[C@
    @]5(C[C@@H]([C@H](C6)O[C@H]7[C@@H]([C@H]
    ([C@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H](
    [C@@H]([C@@H](O8)CO)O)O[C@H]9[C@@H]([C@@
    H]([C@@H](CO9)O)O)O)O[C@@H]2[C@H]([C@@H]
    ([C@H]([C@@H](O2)CO)O)O[C@H]2[C@H]([C@@H
    ]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)
    C)OC1; CC%11CCC1(C(C2C(O1)C(C3C4C(CCC23C
    )C5(C(CC4)CC(C(C5)O)OC6C(C(C(C(O6)CO)OC7
    C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(
    C(C(C(O9)CO)O)OC%10C(C(C(C(O%10)CO)O)O)O
    )O)O)O)C)O)C)OC%11    		 Digitonin;
    (2S,3S,4aR,5'R,6aR,8S,8aS,10S,11S,11aS,12R,14aS,14bS)-2,8-dihydroxy-5',11,12,14b-tetramethyloctadecahydrospiro[naphtho[1',2':6,7]cyclonona[1,2-b]furan-10,2'-oxan]-3-yl beta-D-idopyranosyl-(1->
    3)-beta-L-glucopyranosyl-(1->
    2)-[alpha-D-lyxopyranosyl-(1->
    3)]-alpha-L-gulopyranosyl-(1->
    4)-beta-D-glucopyranoside
    27565
    L0B
    CHEMBL122270
    DB05137
    ZINC000000001624    		 90 C22 H27 N O2 InChI=1S/C22H27NO2/c1-23-
    19(15-21(24)17-9-4-2-5-10
    -17)13-8-14-20(23)16-22(2
    5)18-11-6-3-7-12-18/h2-7,
    9-12,19-21,24H,8,13-16H2,
    1H3/t19-,20+,21-/m0/s1;
    MXYUKLILVYORSK-HBMCJLEFSA-N    		 CN1[C@@H](CCC[C@@H]1CC(=O)c2ccccc2)C[C@H
    ](O)c3ccccc3; CN1[C@@H](CCC[C@@H]1CC(=O)
    c2ccccc2)C[C@@H](c3ccccc3)O; O=C(c1ccccc
    1)CC3N(C)C(CC(O)c2ccccc2)CCC3; CN1C(CCCC
    1CC(=O)c2ccccc2)CC(c3ccccc3)O; CN1[CH](C
    CC[CH]1CC(=O)c2ccccc2)C[CH](O)c3ccccc3    		 Alpha-Lobeline
    27566
    L0C    		 1 C22 H22 F N6 O2 InChI=1S/C22H21FN6O2/c23-
    16-4-2-15(3-5-16)22(30)27
    -19-12-24-28-20(19)21-25-
    17-6-1-14(11-18(17)26-21)
    13-29-7-9-31-10-8-29/h1-6
    ,11-12H,7-10,13H2,(H,24,2
    8)(H,25,26)(H,27,30)/p+1;
    AKIIIZOJWRPEPQ-UHFFFAOYSA-O    		 c1cc(ccc1C(=O)Nc2c[nH]nc2c3[nH]c4cc(ccc4
    n3)C[NH]5CCOCC5)F; Fc1ccc(cc1)C(=O)Nc2c[
    nH]nc2c3[nH]c4cc(C[NH]5CCOCC5)ccc4n3    		 4-{[2-(4-{[(4-FLUOROPHENYL)CARBONYL]AMINO}-1H-PYRAZOL-3-YL)-1H-BENZIMIDAZOL-6-YL]METHYL}MORPHOLIN-4-IUM
    27567
    L0D
    CHEMBL495758
    DB08065
    ZINC000005687459    		 1 C10 H8 N4 InChI=1S/C10H8N4/c1-2-4-8
    -7(3-1)12-10(13-8)9-5-6-1
    1-14-9/h1-6H,(H,11,14)(H,
    12,13);
    IYTGPPNUOLLGBE-UHFFFAOYSA-N    		 n2c1c(cccc1)nc2c3nncc3; [nH]1ccc(n1)c2[n
    H]c3ccccc3n2; c1ccc2c(c1)[nH]c(n2)c3cc[n
    H]n3    		 2-(1H-pyrazol-3-yl)-1H-benzimidazole
    27568
    L0E    		 1 C22 H24 N7 O2 InChI=1S/C22H23N7O2/c30-2
    2(24-16-4-2-1-3-5-16)27-1
    9-13-23-28-20(19)21-25-17
    -7-6-15(12-18(17)26-21)14
    -29-8-10-31-11-9-29/h1-7,
    12-13H,8-11,14H2,(H,23,28
    )(H,25,26)(H2,24,27,30)/p
    +1;
    SOTHNRIRXPUQEZ-UHFFFAOYSA-O    		 O=C(Nc1ccccc1)Nc2c[nH]nc2c3[nH]c4ccc(C[N
    H]5CCOCC5)cc4n3; c1ccc(cc1)NC(=O)Nc2c[nH
    ]nc2c3[nH]c4ccc(cc4n3)C[NH]5CCOCC5    		 4-[(2-{4-[(PHENYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-5-YL)METHYL]MORPHOLIN-4-IUM
    27569
    L0F
    CHEMBL522891
    DB08066    		 2 C17 H13 N5 O InChI=1S/C17H13N5O/c23-17
    (11-6-2-1-3-7-11)21-14-10
    -18-22-15(14)16-19-12-8-4
    -5-9-13(12)20-16/h1-10H,(
    H,18,22)(H,19,20)(H,21,23
    );
    FPKSFXFWECAIBR-UHFFFAOYSA-N    		 O=C(Nc1c[nH]nc1c2[nH]c3ccccc3n2)c4ccccc4
    ; c1ccc(cc1)C(=O)Nc2c[nH]nc2c3[nH]c4cccc
    c4n3; O=C(Nc1c(nnc1)c2nc3ccccc3n2)c4cccc
    c4    		 N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE
    27570
    L0G    		 1 C19 H25 N7 O2 InChI=1S/C19H23N7O2/c27-1
    9(21-13-2-3-13)24-16-10-2
    0-25-17(16)18-22-14-4-1-1
    2(9-15(14)23-18)11-26-5-7
    -28-8-6-26/h1,4,9-10,13H,
    2-3,5-8,11H2,(H,20,25)(H,
    22,23)(H2,21,24,27)/p+2;
    LOLPPWBBNUVNQZ-UHFFFAOYSA-P    		 c1cc2c(cc1C[NH+]3CCOCC3)[nH]c([nH+]2)c4c
    (c[nH]n4)NC(=O)NC5CC5; O=C(NC1CC1)Nc2c[n
    H]nc2c3[nH]c4cc(C[NH+]5CCOCC5)ccc4[nH+]3
    ; O=C(NC1CC1)Nc2cnnc2c4[nH+]c3ccc(cc3n4)
    C[NH+]5CCOCC5    		 2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-6-(MORPHOLIN-4-IUM-4-YLMETHYL)-1H-3,1-BENZIMIDAZOL-3-IUM
    27571
    L0H    		 0 C17 H13 N5 O InChI=1S/C17H13N5O/c23-17
    (11-6-2-1-3-7-11)21-14-10
    -18-22-15(14)16-19-12-8-4
    -5-9-13(12)20-16/h1-10H,(
    H,18,22)(H,19,20)(H,21,23
    );
    FPKSFXFWECAIBR-UHFFFAOYSA-N    		 O=C(Nc1c[nH]nc1c2[nH]c3ccccc3n2)c4ccccc4
    ; c1ccc(cc1)C(=O)Nc2c[nH]nc2c3[nH]c4cccc
    c4n3; O=C(c1ccccc1)Nc4cnnc4c2nc3c(n2)ccc
    c3    		 N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE
    27572
    L0I
    DB08067    		 1 C19 H24 N7 O2 InChI=1S/C19H23N7O2/c27-1
    9(21-13-2-3-13)24-16-10-2
    0-25-17(16)18-22-14-4-1-1
    2(9-15(14)23-18)11-26-5-7
    -28-8-6-26/h1,4,9-10,13H,
    2-3,5-8,11H2,(H,20,25)(H,
    22,23)(H2,21,24,27)/p+1;
    LOLPPWBBNUVNQZ-UHFFFAOYSA-O    		 O=C(NC1CC1)Nc2cnnc2c4nc3ccc(cc3n4)C[NH+]
    5CCOCC5; c1cc2c(cc1C[NH+]3CCOCC3)[nH]c(n
    2)c4c(c[nH]n4)NC(=O)NC5CC5; O=C(NC1CC1)N
    c2c[nH]nc2c3[nH]c4cc(C[NH+]5CCOCC5)ccc4n
    3    		 4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM
    27573
    L0J
    CHEMBL4467253    		 1 C14 H22 N4 O4 S InChI=1S/C14H22N4O4S/c15-
    5-8-23(20,21)18-6-3-11(4-
    7-18)16-14(19)12-9-13(22-
    17-12)10-1-2-10/h9-11H,1-
    8,15H2,(H,16,19);
    AMCHZZBLDUVCGF-UHFFFAOYSA-N    		 c1c(onc1C(=O)NC2CCN(CC2)S(=O)(=O)CCN)C3C
    C3; C1CN(CCC1NC(=O)c3cc(C2CC2)on3)S(CCN)
    (=O)=O; NCC[S](=O)(=O)N1CCC(CC1)NC(=O)c2
    cc(on2)C3CC3    		 N-{1-[(2-aminoethyl)sulfonyl]piperidin-4-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide
    27574
    L0K
    CHEMBL4451178    		 4 C27 H26 N4 O5 S InChI=1S/C27H26N4O5S/c1-3
    6-25-11-10-20(37(34,35)31
    -14-12-18-6-2-3-7-19(18)1
    3-15-31)16-24(25)28-26(32
    )17-23-21-8-4-5-9-22(21)2
    7(33)30-29-23/h2-11,16H,1
    2-15,17H2,1H3,(H,28,32)(H
    ,30,33);
    QNCBSZJYYJGVGP-UHFFFAOYSA-N    		 COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S
    ](=O)(=O)N4CCc5ccccc5CC4; COc1ccc(cc1NC(
    =O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCc5c
    cccc5CC4    		 ~{N}-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
    27575
    L0M    		 1 C27 H21 N5 O2 InChI=1S/C27H21N5O2/c1-18
    -26-30-25(19-9-3-2-4-10-1
    9)27(31(26)16-15-28-18)29
    -24(33)17-32-20-11-5-7-13
    -22(20)34-23-14-8-6-12-21
    (23)32/h2-16H,17H2,1H3,(H
    ,29,33);
    YQDHGEPNDQLBRG-UHFFFAOYSA-N    		 Cc1nccn2c(NC(=O)CN3c4ccccc4Oc5ccccc35)c(
    nc12)c6ccccc6; Cc1c2nc(c(n2ccn1)NC(=O)CN
    3c4ccccc4Oc5c3cccc5)c6ccccc6; Cc1nccn2c1
    nc(c2NC(=O)CN4c5ccccc5Oc3c4cccc3)c6ccccc
    6    		 N-(8-methyl-2-phenylimidazo[1,2-a]pyrazin-3-yl)-2-(10H-phenoxazin-10-yl)acetamide
    27576
    L0N
    CHEMBL5220529    		 1 C30 H36 N6 O2 InChI=1S/C30H36N6O2/c1-5-
    25(37)33-23-8-6-7-22(17-2
    3)26-27-29(31-19-32-30(27
    )38-18-20(2)3)34-28(26)21
    -9-11-24(12-10-21)36-15-1
    3-35(4)14-16-36/h6-12,17,
    19-20H,5,13-16,18H2,1-4H3
    ,(H,33,37)(H,31,32,34);
    GYFHWHMKICJOJM-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1)c2c3c([nH]c2c4ccc(cc4)
    N5CCN(CC5)C)ncnc3OCC(C)C; CCC(=O)Nc1cccc
    (c1)c2c([nH]c3ncnc(OCC(C)C)c23)c4ccc(cc4
    )N5CCN(C)CC5    		 ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
    27577
    L0P
    ZINC000025737525    		 1 C24 H20 N4 O2 S InChI=1S/C24H20N4O2S/c1-1
    6-8-7-13-27-23(16)26-22(1
    7-9-3-2-4-10-17)24(27)25-
    20(29)14-28-18-11-5-6-12-
    19(18)31-15-21(28)30/h2-1
    3H,14-15H2,1H3,(H,25,29);
    MSTWIUSEUCGNEI-UHFFFAOYSA-N    		 Cc1cccn2c1nc(c2NC(=O)CN3c4ccccc4SCC3=O)c
    5ccccc5; Cc1cccn2c(NC(=O)CN3C(=O)CSc4ccc
    cc34)c(nc12)c5ccccc5; Cc1cccn2c1nc(c2NC(
    =O)CN4C(CSc3c4cccc3)=O)c5ccccc5    		 N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
    27578
    L0Q
    CHEMBL5220645    		 1 C29 H34 N6 O2 InChI=1S/C29H34N6O2/c1-5-
    24(36)32-22-8-6-7-21(17-2
    2)25-26-28(30-18-31-29(26
    )37-19(2)3)33-27(25)20-9-
    11-23(12-10-20)35-15-13-3
    4(4)14-16-35/h6-12,17-19H
    ,5,13-16H2,1-4H3,(H,32,36
    )(H,30,31,33);
    WLQUQTHWWMACGB-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1)c2c([nH]c3ncnc(OC(C)C)
    c23)c4ccc(cc4)N5CCN(C)CC5; CCC(=O)Nc1ccc
    c(c1)c2c3c([nH]c2c4ccc(cc4)N5CCN(CC5)C)n
    cnc3OC(C)C    		 ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
    27579
    L0R
    CHEMBL3431692
    ZINC000095920878    		 2 C23 H26 N2 O3 InChI=1S/C23H26N2O3/c26-2
    2(17-28-20-10-2-1-3-11-20
    )25-14-7-6-12-21(25)23(27
    )24-15-13-18-8-4-5-9-19(1
    8)16-24/h1-5,8-11,21H,6-7
    ,12-17H2/t21-/m1/s1;
    CJQMUNJPWNNVDR-OAQYLSRUSA-N    		 O=C(COc1ccccc1)N2CCCC[CH]2C(=O)N3CCc4ccc
    cc4C3; c1ccc(cc1)OCC(=O)N2CCCC[C@@H]2C(=
    O)N3CCc4ccccc4C3; O=C(COc1ccccc1)N2CCCC[
    C@@H]2C(=O)N3CCc4ccccc4C3; c1ccc(cc1)OCC
    (=O)N2CCCCC2C(=O)N3CCc4ccccc4C3; O=C(N3C
    (C(=O)N2Cc1ccccc1CC2)CCCC3)COc4ccccc4    		 1-[(2R)-2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)piperidin-1-yl]-2-phenoxyethanone
    27580
    L0S    		 6 C8 H19 N2 O2 P InChI=1S/C8H19N2O2P/c1-6-
    10(7-2)8(3)9-13(5,11)12-4
    /h6-7H2,1-5H3/b9-8+/t13-/
    m1/s1;
    YYUQHVXOVGFZEM-MMQHEFTJSA-N    		 CCN(CC)C(=NP(=O)(C)OC)C; CCN(CC)/C(=N/[P
    @@](=O)(C)OC)/C; CCN(CC)C(C)=N[P](C)(=O)
    OC; COP(/N=C(/N(CC)CC)C)(=O)C; CCN(CC)C(
    C)=N[P@](C)(=O)OC    		 methyl (R)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidate;
    A-232
    27581
    L0T    		 1 C82 H44 N16 O34 S8 InChI=1S/C82H52N16O34S8/c
    1-34(99)83-43-18-2-10-35-
    59(133(109,110)111)26-51(
    84-67(35)43)75(100)92-44-
    19-3-11-36-60(134(112,113
    )114)27-52(85-68(36)44)76
    (101)93-45-20-4-12-37-61(
    135(115,116)117)28-53(86-
    69(37)45)77(102)94-46-21-
    5-13-38-62(136(118,119)12
    0)29-54(87-70(38)46)78(10
    3)95-47-22-6-14-39-63(137
    (121,122)123)30-55(88-71(
    39)47)79(104)96-48-23-7-1
    5-40-64(138(124,125)126)3
    1-56(89-72(40)48)80(105)9
    7-49-24-8-16-41-65(139(12
    7,128)129)32-57(90-73(41)
    49)81(106)98-50-25-9-17-4
    2-66(140(130,131)132)33-5
    8(82(107)108)91-74(42)50/
    h2-33H,1H3,(H,83,99)(H,92
    ,100)(H,93,101)(H,94,102)
    (H,95,103)(H,96,104)(H,97
    ,105)(H,98,106)(H,107,108
    )(H,109,110,111)(H,112,11
    3,114)(H,115,116,117)(H,1
    18,119,120)(H,121,122,123
    )(H,124,125,126)(H,127,12
    8,129)(H,130,131,132)/p-8;
    IHZXKZSCEKIUSH-UHFFFAOYSA-F    		 CC(=O)Nc1cccc2c(cc(nc12)C(=O)Nc3cccc4c(c
    c(nc34)C(=O)Nc5cccc6c(cc(nc56)C(=O)Nc7cc
    cc8c(cc(nc78)C(=O)Nc9cccc%10c(cc(nc9%10)
    C(=O)Nc%11cccc%12c(cc(nc%11%12)C(=O)Nc%1
    3cccc%14c(cc(nc%13%14)C(=O)Nc%15cccc%16c
    (cc(nc%15%16)C(O)=O)[S]([O-])(=O)=O)[S](
    [O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O
    )=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S](
    [O-])(=O)=O)[S]([O-])(=O)=O; CC(=O)Nc1cc
    cc2c1nc(cc2S(=O)(=O)[O-])C(=O)Nc3cccc4c3
    nc(cc4S(=O)(=O)[O-])C(=O)Nc5cccc6c5nc(cc
    6S(=O)(=O)[O-])C(=O)Nc7cccc8c7nc(cc8S(=O
    )(=O)[O-])C(=O)Nc9cccc1c9nc(cc1S(=O)(=O)
    [O-])C(=O)Nc1cccc2c1nc(cc2S(=O)(=O)[O-])
    C(=O)Nc1cccc2c1nc(cc2S(=O)(=O)[O-])C(=O)
    Nc1cccc2c1nc(cc2S(=O)(=O)[O-])C(=O)O    		 8-acetamido-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-carboxy-4-sulfonato-quinolin-8-yl)carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]quinoline-4-sulfonate
    27582
    L0W    		 2 C95 H182 N2 O25 P2 InChI=1S/C95H182N2O25P2/c
    1-8-14-20-26-32-38-39-45-
    51-57-63-69-88(104)117-81
    (67-61-55-49-43-36-30-24-
    18-12-5)73-90(106)120-93-
    91(97-86(102)72-80(66-60-
    54-48-42-35-29-23-17-11-4
    )116-87(103)68-62-56-50-4
    4-37-31-25-19-13-6)95(119
    -84(77-113-7)92(93)121-12
    3(107,108)109)115-75-82(7
    4-98)118-94(122-124(110,1
    11)112)83(96-85(101)70-78
    (99)64-58-52-46-40-33-27-
    21-15-9-2)76-114-89(105)7
    1-79(100)65-59-53-47-41-3
    4-28-22-16-10-3/h78-84,91
    -95,98-100H,8-77H2,1-7H3,
    (H,96,101)(H,97,102)(H2,1
    07,108,109)(H2,110,111,11
    2)/t78-,79-,80-,81-,82+,8
    3-,84-,91-,92-,93-,94-,95
    -/m1/s1;
    WFPYFXOOZWPZCO-PICFCIIGSA-N    		 CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(
    =O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP
    (=O)(O)O)COC)OC[C@H](CO)O[C@@H]([C@@H](C
    OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H
    ](CCCCCCCCCCC)O)OP(=O)(O)O)NC(=O)C[C@@H]
    (CCCCCCCCCCC)OC(=O)CCCCCCCCCCC; CCCCCCCC
    CCCCCC(=O)O[CH](CCCCCCCCCCC)CC(=O)O[CH]1
    [CH](NC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCCCC
    CCCCCC)[CH](OC[CH](CO)O[CH](O[P](O)(O)=O
    )[CH](COC(=O)C[CH](O)CCCCCCCCCCC)NC(=O)C
    [CH](O)CCCCCCCCCCC)O[CH](COC)[CH]1O[P](O
    )(O)=O; CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC
    )CC(=O)OC1C(C(OC(C1OP(=O)(O)O)COC)OCC(CO
    )OC(C(COC(=O)CC(CCCCCCCCCCC)O)NC(=O)CC(C
    CCCCCCCCCC)O)OP(=O)(O)O)NC(=O)CC(CCCCCCC
    CCCC)OC(=O)CCCCCCCCCCC; CCCCCCCCCCCCCC(=
    O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H
    ](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCC
    CCCCC)[C@H](OC[C@H](CO)O[C@H](O[P](O)(O)
    =O)[C@@H](COC(=O)C[C@H](O)CCCCCCCCCCC)NC
    (=O)C[C@H](O)CCCCCCCCCCC)O[C@H](COC)[C@H
    ]1O[P](O)(O)=O    		 lipopolysaccharide fragment
    27583
    L0X    		 1 C22 H37 N5 O InChI=1S/C22H37N5O/c1-2-2
    1(28)27(15-8-4-7-14-25-22
    (23)24)20-12-17-26(18-13-
    20)16-11-19-9-5-3-6-10-19
    /h3,5-6,9-10,20H,2,4,7-8,
    11-18H2,1H3,(H4,23,24,25);
    GYNGGXVVNBPKPG-UHFFFAOYSA-N    		 [H]/N=C(/N)\NCCCCCN(C1CCN(CC1)CCc2ccccc2
    )C(=O)CC; CCC(=O)N(CCCCCNC(=N)N)C1CCN(CC
    c2ccccc2)CC1; CCC(=O)N(CCCCCNC(=N)N)C1CC
    N(CC1)CCc2ccccc2; CCC(=O)N(CCCCCNC(N)=N)
    C1CCN(CC1)CCc2ccccc2    		 N-(5-carbamimidamidopentyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
    27584
    L0Y    		 2 C26 H32 N2 O5 InChI=1S/C26H32N2O5/c1-28
    (17-20-11-12-22-24(23(20)
    26(30)31)33-14-13-32-22)1
    6-19-9-5-6-10-21(19)25(29
    )27-15-1-7-3-2-4-8-18/h5-
    6,9-12,18H,2-4,7-8,13-17H
    2,1H3,(H,27,29)(H,30,31);
    XSHGFHPQUOIBPT-UHFFFAOYSA-N    		 CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4OCCOc
    4c3C(O)=O; O=C(NCC1CCCCC1)c2ccccc2CN(C)C
    c4ccc3OCCOc3c4C(=O)O; CN(Cc1ccccc1C(=O)N
    CC2CCCCC2)Cc3ccc4c(c3C(=O)O)OCCO4    		 6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    27585
    L0Z
    CHEMBL4566818    		 2 C36 H38 N6 O2 InChI=1S/C36H38N6O2/c1-23
    -28(7-6-8-30(23)40-34(43)
    25-13-15-27(16-14-25)36(2
    ,3)4)32-29-21-31(39-33(29
    )38-22-37-32)24-9-11-26(1
    2-10-24)35(44)42-19-17-41
    (5)18-20-42/h6-16,21-22H,
    17-20H2,1-5H3,(H,40,43)(H
    ,37,38,39);
    IGVLLOMIUXKXBM-UHFFFAOYSA-N    		 CN1CCN(CC1)C(=O)c2ccc(cc2)c3[nH]c4ncnc(c
    5cccc(NC(=O)c6ccc(cc6)C(C)(C)C)c5C)c4c3;
    Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3c4
    cc([nH]c4ncn3)c5ccc(cc5)C(=O)N6CCN(CC6)C    		 4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
    27586
    L10    		 1 C20 H21 Cl N4 O InChI=1S/C20H21ClN4O/c1-2
    0(2,3)17-13-18(25(24-17)1
    6-7-5-4-6-8-16)23-19(26)2
    2-15-11-9-14(21)10-12-15/
    h4-13,24H,1-3H3,(H,22,26)
    /b23-18+;
    PEGHHVFLTANTIZ-PTGBLXJZSA-N    		 CC(C)(C)C1=CC(=NC(=O)Nc2ccc(Cl)cc2)N(N1)
    c3ccccc3; CC(C)(C)C1=CC(=NC(=O)Nc2ccc(cc
    2)Cl)N(N1)c3ccccc3; Clc1ccc(cc1)NC(=O)/N
    =C3\C=C(NN3c2ccccc2)C(C)(C)C    		 N-[(3Z)-5-TERT-BUTYL-2-PHENYL-1,2-DIHYDRO-3H-PYRAZOL-3-YLIDENE]-N'-(4-CHLOROPHENYL)UREA
    27587
    L11
    DB08068
    ZINC000033295973    		 1 C23 H25 Cl F N3 O3 InChI=1S/C23H25ClFN3O3/c2
    4-22-4-3-19(11-17(22)15-3
    1-21-2-1-5-26-14-21)27-23
    (29)16-10-18(25)13-20(12-
    16)28-6-8-30-9-7-28/h1-5,
    10-11,14,18,20H,6-9,12-13
    ,15H2,(H,27,29)/t18-,20-/
    m0/s1;
    YQJVDUKATDECHF-ICSRJNTNSA-N    		 Clc1ccc(cc1COc2cccnc2)NC(=O)C4=CC(F)CC(N
    3CCOCC3)C4; F[CH]1C[CH](CC(=C1)C(=O)Nc2c
    cc(Cl)c(COc3cccnc3)c2)N4CCOCC4; F[C@@H]1
    C[C@H](CC(=C1)C(=O)Nc2ccc(Cl)c(COc3cccnc
    3)c2)N4CCOCC4; c1cc(cnc1)OCc2cc(ccc2Cl)N
    C(=O)C3=CC(CC(C3)N4CCOCC4)F    		 N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO-
    27588
    L12
    CHEMBL193156
    DB01953
    ZINC000000094256    		 1 C15 H14 N2 InChI=1S/C15H14N2/c1-2-4-
    15-14(3-1)13(11-17-15)6-5
    -12-7-9-16-10-8-12/h1-4,7
    -11,17H,5-6H2;
    UUEYCHLWAOBOHG-UHFFFAOYSA-N    		 n1ccc(cc1)CCc3c2ccccc2nc3; c1ccc2c(c1)c(
    c[nH]2)CCc3ccncc3; C(Cc1c[nH]c2ccccc12)c
    3ccncc3    		 3-(2-PYRIDIN-4-YLETHYL)-1H-INDOLE;
    INHIBITOR OF P38 KINASE
    27589
    L13
    DB08069
    ZINC000006812656    		 2 C9 H10 N4 S InChI=1S/C9H10N4S/c1-6-4-
    2-3-5-7(6)8-11-12-9(14)13
    (8)10/h2-5H,10H2,1H3,(H,1
    2,14);
    CUEYNOAJNUCBAP-UHFFFAOYSA-N    		 Cc1ccccc1C2=NNC(=S)N2N; S=C1N(N)C(=NN1)c
    2c(cccc2)C    		 4-AMINO-5-(2-METHYLPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE
    27590
    L14
    ZINC000100020651    		 2 C8 H12 O4 InChI=1S/C8H12O4/c9-7(10)
    5-1-2-6(4-3-5)8(11)12/h5-
    6H,1-4H2,(H,9,10)(H,11,12
    )/t5-,6-;
    PXGZQGDTEZPERC-IZLXSQMJSA-N    		 C1CC(CCC1C(=O)O)C(=O)O; OC(=O)[CH]1CC[CH
    ](CC1)C(O)=O; O=C(O)C1CCC(C(=O)O)CC1; OC
    (=O)[C@@H]1CC[C@H](CC1)C(O)=O    		 trans-cyclohexane-1,4-dicarboxylic acid
    27591
    L15
    CHEMBL228224
    DB08070
    ZINC000016052554    		 1 C12 H15 N3 InChI=1S/C12H15N3/c1-9-12
    (8-14-15-9)11-4-2-10(3-5-
    11)6-7-13/h2-5,8H,6-7,13H
    2,1H3,(H,14,15);
    ILTOXASLQDKYJW-UHFFFAOYSA-N    		 n2c(c(c1ccc(cc1)CCN)cn2)C; Cc1n[nH]cc1c2
    ccc(CCN)cc2; Cc1c(c[nH]n1)c2ccc(cc2)CCN    		 2-[4-(3-METHYL-1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE
    27592
    L17
    ZINC000016051725    		 1 C22 H20 Cl2 F2 N4 O3 InChI=1S/C22H20Cl2F2N4O3/
    c1-14(15-5-4-6-16(23)11-1
    5)28-21(31)12-18-17(24)8-
    9-20(30(18)33)27-13-22(25
    ,26)19-7-2-3-10-29(19)32/
    h2-11,14,27H,12-13H2,1H3,
    (H,28,31)/t14-/m1/s1;
    ISTCYDGUBPNUDF-CQSZACIVSA-N    		 Clc1cccc(c1)C(NC(=O)Cc3[n+]([O-])c(NCC(F
    )(F)c2[n+]([O-])cccc2)ccc3Cl)C; C[C@H](c
    1cccc(c1)Cl)NC(=O)Cc2c(ccc([n+]2[O-])NCC
    (c3cccc[n+]3[O-])(F)F)Cl; CC(c1cccc(c1)C
    l)NC(=O)Cc2c(ccc([n+]2[O-])NCC(c3cccc[n+
    ]3[O-])(F)F)Cl; C[CH](NC(=O)Cc1c(Cl)ccc(
    NCC(F)(F)c2cccc[n+]2[O-])[n+]1[O-])c3ccc
    c(Cl)c3; C[C@@H](NC(=O)Cc1c(Cl)ccc(NCC(F
    )(F)c2cccc[n+]2[O-])[n+]1[O-])c3cccc(Cl)
    c3    		 L17;
    2-(3-CHLORO-6-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-1-OXIDOPYRIDIN-2-YL)-N-[1-(3-CHLOROPHENYL)ETHYL]ACETAMIDE
    27593
    L18
    DB08071
    ZINC000053683354    		 1 C18 H29 N InChI=1S/C18H29N/c1-15(14
    -18-11-7-8-12-19(18)3)13-
    16(2)17-9-5-4-6-10-17/h4-
    6,9-10,15-16,18H,7-8,11-1
    4H2,1-3H3/t15-,16+,18-/m0
    /s1;
    UEEAJOUBQAEABH-JZXOWHBKSA-N    		 C[CH](C[CH](C)c1ccccc1)C[CH]2CCCCN2C; C[
    C@H](C[C@@H]1CCCC[N@]1C)C[C@@H](C)c2cccc
    c2; CC(CC1CCCCN1C)CC(C)c2ccccc2; C[C@@H]
    (C[C@@H](C)c1ccccc1)C[C@@H]2CCCCN2C; c1c
    cccc1C(C)CC(CC2N(C)CCCC2)C    		 (2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine
    27594
    L19
    CHEMBL3813892
    ZINC000211275802    		 1 C26 H24 N2 O3 InChI=1S/C26H24N2O3/c1-31
    -23-16-27-13-11-20(23)25-
    21-15-19(17-7-8-17)9-10-2
    2(21)28(14-12-24(29)30)26
    (25)18-5-3-2-4-6-18/h2-6,
    9-11,13,15-17H,7-8,12,14H
    2,1H3,(H,29,30);
    XQDGPJKJSHQJFB-UHFFFAOYSA-N    		 COc1cnccc1c2c3cc(ccc3n(c2c4ccccc4)CCC(=O
    )O)C5CC5; COc1cnccc1c2c3cc(ccc3n(CCC(O)=
    O)c2c4ccccc4)C5CC5; O=C(O)CCn1c5c(c(c1c2
    ccccc2)c3c(cncc3)OC)cc(C4CC4)cc5    		 3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1H-indol-1-yl]propanoic acid
    27595
    L1A
    ZINC000024801066    		 2 C33 H50 N6 O7 S2 InChI=1S/C33H50N6O7S2/c1-
    22(2)17-29(40)30(41)26(18
    -23-9-5-3-6-10-23)36-31(4
    2)27(20-25-21-47-33(34)35
    -25)37-32(43)28(19-24-11-
    7-4-8-12-24)38-48(44,45)3
    9-13-15-46-16-14-39/h3-5,
    7-8,11-12,21-23,26-30,38,
    40-41H,6,9-10,13-20H2,1-2
    H3,(H2,34,35)(H,36,42)(H,
    37,43)/t23-,26+,27-,28-,2
    9-,30+/m0/s1;
    NZCOCZHRRKSGSQ-LUFJSDQJSA-N    		 CC(C)C[C@@H]([C@@H]([C@@H](C[C@@H]1CCC=C
    C1)NC(=O)[C@H](Cc2csc(n2)N)NC(=O)[C@H](C
    c3ccccc3)NS(=O)(=O)N4CCOCC4)O)O; O=S(=O)
    (N1CCOCC1)NC(C(=O)NC(C(=O)NC(CC2CC=CCC2)
    C(O)C(O)CC(C)C)Cc3nc(sc3)N)Cc4ccccc4; CC
    (C)CC(C(C(CC1CCC=CC1)NC(=O)C(Cc2csc(n2)N
    )NC(=O)C(Cc3ccccc3)NS(=O)(=O)N4CCOCC4)O)
    O; CC(C)C[CH](O)[CH](O)[CH](C[CH]1CCC=CC
    1)NC(=O)[CH](Cc2csc(N)n2)NC(=O)[CH](Cc3c
    cccc3)N[S](=O)(=O)N4CCOCC4; CC(C)C[C@H](
    O)[C@H](O)[C@@H](C[C@@H]1CCC=CC1)NC(=O)[
    C@H](Cc2csc(N)n2)NC(=O)[C@H](Cc3ccccc3)N
    [S](=O)(=O)N4CCOCC4    		 N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE
    27596
    L1B
    ZINC000024800772    		 2 C19 H24 N5 O InChI=1S/C19H23N5O/c1-3-1
    5-17(18(20)23-19(21)22-15
    )14-8-7-13-6-4-9-24(16(13
    )12-14)10-5-11-25-2/h4,6-
    9,12H,3,5,10-11H2,1-2H3,(
    H3,20,21,23)/p+1;
    AKHGQFJJDOXYFM-UHFFFAOYSA-O    		 CCc1nc(N)nc(N)c1c2ccc3ccc[n+](CCCOC)c3c2
    ; CCc1c(c(nc(n1)N)N)c2ccc3ccc[n+](c3c2)C
    CCOC; n1c(c(c(nc1N)N)c3cc2[n+](cccc2cc3)
    CCCOC)CC    		 7-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-1-(3-METHOXYPROPYL)QUINOLINIUM
    27597
    L1C
    CHEMBL474678
    ZINC000038995989    		 1 C28 H22 Cl F2 N5 O4 InChI=1S/C28H22ClF2N5O4/c
    29-17-4-7-19(8-5-17)33-27
    (39)36-16-28(40,21-10-6-1
    8(30)13-22(21)31)14-23(36
    )26(38)34-24-11-9-20(15-3
    2-24)35-12-2-1-3-25(35)37
    /h1-13,15,23,40H,14,16H2,
    (H,33,39)(H,32,34,38)/t23
    -,28-/m1/s1;
    BGECSWGTDIXGJY-QDPGVEIFSA-N    		 c1cc(ccc1NC(=O)N2CC(CC2C(=O)Nc3ccc(cn3)N
    4C=CC=CC4=O)(c5ccc(cc5F)F)O)Cl; Clc1ccc(
    cc1)NC(=O)N3CC(O)(c2ccc(F)cc2F)CC3C(=O)N
    c4ncc(cc4)N5C=CC=CC5=O; O[C@@]1(C[C@@H](
    N(C1)C(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(cn3)
    N4C=CC=CC4=O)c5ccc(F)cc5F; O[C]1(C[CH](N
    (C1)C(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(cn3)N
    4C=CC=CC4=O)c5ccc(F)cc5F; c1cc(ccc1NC(=O
    )N2C[C@](C[C@@H]2C(=O)Nc3ccc(cn3)N4C=CC=
    CC4=O)(c5ccc(cc5F)F)O)Cl    		 (2R,4S)-N^1^-(4-chlorophenyl)-4-(2,4-difluorophenyl)-4-hydroxy-N^2^-(2-oxo-2H-1,3'-bipyridin-6'-yl)pyrrolidine-1,2-dicarboxamide
    27598
    L1D
    CHEMBL515107
    ZINC000038995990    		 1 C29 H24 Cl F N4 O4 InChI=1S/C29H24ClFN4O4/c3
    0-20-9-11-21(12-10-20)32-
    28(38)35-18-29(39,19-6-2-
    1-3-7-19)17-25(35)27(37)3
    3-24-14-13-22(16-23(24)31
    )34-15-5-4-8-26(34)36/h1-
    16,25,39H,17-18H2,(H,32,3
    8)(H,33,37)/t25-,29-/m1/s
    1;
    ZFOBYPBSJINJKI-VAVYLYDRSA-N    		 c1ccc(cc1)C2(CC(N(C2)C(=O)Nc3ccc(cc3)Cl)
    C(=O)Nc4ccc(cc4F)N5C=CC=CC5=O)O; c1ccc(c
    c1)[C@]2(C[C@@H](N(C2)C(=O)Nc3ccc(cc3)Cl
    )C(=O)Nc4ccc(cc4F)N5C=CC=CC5=O)O; O[C]1(
    C[CH](N(C1)C(=O)Nc2ccc(Cl)cc2)C(=O)Nc3cc
    c(cc3F)N4C=CC=CC4=O)c5ccccc5; Clc1ccc(cc
    1)NC(=O)N3CC(O)(c2ccccc2)CC3C(=O)Nc4c(F)
    cc(cc4)N5C=CC=CC5=O; O[C@@]1(C[C@@H](N(C
    1)C(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(cc3F)N4
    C=CC=CC4=O)c5ccccc5    		 (2R,4S)-N^1^-(4-chlorophenyl)-N^2^-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide
    27599
    L1E
    CHEMBL1197798
    ZINC000039300628    		 2 C26 H19 Cl N8 InChI=1S/C26H19ClN8/c1-15
    -4-9-19-18(10-12-29-24(19
    )34-17-7-5-16(27)6-8-17)2
    1(15)35-25-20(3-2-11-28-2
    5)22-23-26(32-13-30-22)33
    -14-31-23/h2-14H,1H3,(H,2
    8,35)(H,29,34)(H,30,31,32
    ,33);
    KKVYYGGCHJGEFJ-UHFFFAOYSA-N    		 Cc1ccc2c(c1Nc3c(cccn3)c4c5c(nc[nH]5)ncn4
    )ccnc2Nc6ccc(cc6)Cl; Clc1ccc(cc1)Nc2nccc
    3c2ccc(c3Nc6ncccc6c4ncnc5ncnc45)C; Cc1cc
    c2c(Nc3ccc(Cl)cc3)nccc2c1Nc4ncccc4c5ncnc
    6nc[nH]c56    		 N~1~-(4-chlorophenyl)-6-methyl-N~5~-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine;
    N5-(3-(9H-purin-6-yl)pyridin-2-yl)-N1-(4-chlorophenyl)-6-methylisoquinoline-1,5-diamine
    27600
    L1F    		 1 C20 H20 N2 O4 InChI=1S/C20H20N2O4/c1-22
    (11-12-26-18-10-6-5-9-17(
    18)25-2)20(24)15-13-19(23
    )21-16-8-4-3-7-14(15)16/h
    3-10,13H,11-12H2,1-2H3,(H
    ,21,23);
    BIHUQYISOBUTJB-UHFFFAOYSA-N    		 COc1ccccc1OCCN(C)C(=O)C1=CC(=O)Nc2ccccc2
    1; COc1ccccc1OCCN(C)C(=O)C2=CC(=O)Nc3ccc
    cc23; CN(CCOc1ccccc1OC)C(=O)C2=CC(=O)Nc3
    c2cccc3    		 N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
    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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