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  • Click # to view 2D diagram of the ligand.
  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    6001 4WW 2 C8 H6 Fe2 N2 O3 S2 InChI=1S/C3H6S2.2CN.3CO.2
    Fe/c4-2-1-3-5;5*1-2;;/h1-
    3H2;;;;;;;/q;;;;2*+1;;;
    POEKPSQXPZCVMK-UHFFFAOYSA-N    		 C1C[S]2[Fe]3(C(=O)[Fe]2([S]3C1)(C#N)C#[O
    +])(C#N)C#[O+]; O=C1[Fe]|2(S|3CCCS|2[Fe]
    1|3(C#N)C#[O+])(C#N)C#[O+]    		 bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)[mu-propane-1,3-bis(thiolate)-1kappa~2~S~1~,S~3~:2kappa~2~S~1~,S~3~] diiron(2+);
    propane-dithiolato-bridged [2Fe2S] cluster
    6002 4WX 2 C7 H4 Fe2 N2 O3 S3 InChI=1S/C2H4S3.2CN.3CO.2
    Fe/c3-1-5-2-4;5*1-2;;/h1-
    2H2;;;;;;;/q;;;;2*+1;;;
    MPZVJBTYPOXJKR-UHFFFAOYSA-N    		 O=C1[Fe]|2(S|3CSCS|2[Fe]1|3(C#N)C#[O+])(
    C#N)C#[O+]; C1SC[S]2[Fe]3([S]1[Fe]2(C3=O
    )(C#N)C#[O+])(C#N)C#[O+]    		 bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)-mu-(sulfanediyldimethanethiolatato-1kappaS:2kappaS)diiron(2+);
    sulfuro-dimethyl-dithiolato-bridged [2Fe2S] cluster
    6003 4WY
    ZINC000263620655    		 2 C10 H22 O26 P6 InChI=1S/C10H22O26P6/c11-
    3(1-37(13,14)15)31-5-7(33
    -39(19,20)21)6(32-4(12)2-
    38(16,17)18)9(35-41(25,26
    )27)10(36-42(28,29)30)8(5
    )34-40(22,23)24/h5-10H,1-
    2H2,(H2,13,14,15)(H2,16,1
    7,18)(H2,19,20,21)(H2,22,
    23,24)(H2,25,26,27)(H2,28
    ,29,30)/t5-,6+,7-,8-,9-,1
    0-/m0/s1;
    KMLKNZLYFKMCMH-COQVWMOOSA-N    		 C(C(=O)OC1C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)
    O)OP(=O)(O)O)OC(=O)CP(=O)(O)O)OP(=O)(O)O
    )P(=O)(O)O; C(C(=O)O[C@@H]1[C@@H](C([C@H
    ]([C@@H](C1OP(=O)(O)O)OC(=O)CP(=O)(O)O)O
    P(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)P(=O)(O)
    O; O[P](O)(=O)CC(=O)O[CH]1[CH](O[P](O)(O
    )=O)[CH](OC(=O)C[P](O)(O)=O)[CH](O[P](O)
    (O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=
    O; O=P(CC(=O)OC1C(OP(O)(O)=O)C(C(C(C1OP(
    O)(O)=O)OP(O)(O)=O)OP(O)(=O)O)OC(=O)CP(O
    )(=O)O)(O)O; O[P](O)(=O)CC(=O)O[C@@H]1[C
    @@H](O[P](O)(O)=O)[C@H](OC(=O)C[P](O)(O)
    =O)[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O
    )[C@H]1O[P](O)(O)=O    		 {[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}bis(phosphonic acid)
    6004 4WZ
    ZINC000263621172    		 10 C8 H24 O28 P8 InChI=1S/C8H24O28P8/c9-37
    (10,11)1-39(15,16)31-3-5(
    33-41(19,20)21)4(32-40(17
    ,18)2-38(12,13)14)7(35-43
    (25,26)27)8(36-44(28,29)3
    0)6(3)34-42(22,23)24/h3-8
    H,1-2H2,(H,15,16)(H,17,18
    )(H2,9,10,11)(H2,12,13,14
    )(H2,19,20,21)(H2,22,23,2
    4)(H2,25,26,27)(H2,28,29,
    30)/t3-,4+,5-,6-,7-,8-/m0
    /s1;
    WDYISGXURTYYJP-ZDJZFTHGSA-N    		 C1(C(C(C(C(C1OP(O)(O)=O)OP(O)(=O)O)OP(O)
    (O)=O)OP(CP(=O)(O)O)(O)=O)OP(O)(O)=O)OP(
    O)(=O)CP(O)(=O)O; O[P](O)(=O)C[P](O)(=O)
    O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=
    O)[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)C[P]
    (O)(O)=O)[CH]1O[P](O)(O)=O; C(P(=O)(O)O)
    P(=O)(O)O[C@@H]1[C@@H](C([C@H]([C@@H](C1
    OP(=O)(O)O)OP(=O)(CP(=O)(O)O)O)OP(=O)(O)
    O)OP(=O)(O)O)OP(=O)(O)O; C(P(=O)(O)O)P(=
    O)(O)OC1C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)
    OP(=O)(O)O)OP(=O)(CP(=O)(O)O)O)OP(=O)(O)
    O; O[P](O)(=O)C[P](O)(=O)O[C@H]1[C@H](O[
    P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[
    P](O)(O)=O)[C@@H](O[P](O)(=O)C[P](O)(O)=
    O)[C@@H]1O[P](O)(O)=O    		 {[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(hydroxyphosphoryl)methanediyl]}bis(phosphonic acid)
    6005 4X1
    ZINC000004226739    		 1 C12 H18 N2 InChI=1S/C12H18N2/c13-7-3
    -8-14-9-6-11-4-1-2-5-12(1
    1)10-14/h1-2,4-5H,3,6-10,
    13H2;
    OZWGXKVQFUBMTE-UHFFFAOYSA-N    		 C1N(Cc2c(C1)cccc2)CCCN; c1ccc2c(c1)CCN(C
    2)CCCN; NCCCN1CCc2ccccc2C1    		 3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-1-amine
    6006 4X2
    ZINC000263620642    		 4 C10 H15 N4 O6 P InChI=1S/C10H15N4O6P/c15-
    4-7(20-1-2-21(17,18)19)3-
    14-6-13-8-9(14)11-5-12-10
    (8)16/h5-7,15H,1-4H2,(H,1
    1,12,16)(H2,17,18,19)/t7-
    /m0/s1;
    KECBSFFYQIGYIU-ZETCQYMHSA-N    		 c1nc2c(n1CC(CO)OCCP(=O)(O)O)N=CNC2=O; OC
    [CH](Cn1cnc2C(=O)NC=Nc12)OCC[P](O)(O)=O;
    OC[C@H](Cn1cnc2C(=O)NC=Nc12)OCC[P](O)(O
    )=O; c1nc2c(n1C[C@@H](CO)OCCP(=O)(O)O)N=
    CNC2=O; n1(cnc2c1N=CNC2=O)CC(OCCP(O)(O)=
    O)CO    		 (2-{[(2S)-1-hydroxy-3-(6-oxo-1,6-dihydro-9H-purin-9-yl)propan-2-yl]oxy}ethyl)phosphonic acid
    6007 4X3
    ZINC000038032531    		 1 C11 H16 N2 InChI=1S/C11H16N2/c1-2-13
    -7-6-10-9(8-13)4-3-5-11(1
    0)12/h3-5H,2,6-8,12H2,1H3;
    BQEJAFIVZNAXGW-UHFFFAOYSA-N    		 CCN1CCc2c(N)cccc2C1; C1N(Cc2c(C1)c(N)ccc
    2)CC; CCN1CCc2c(cccc2N)C1    		 2-ethyl-1,2,3,4-tetrahydroisoquinolin-5-amine
    6008 4X4
    ZINC000066166061    		 4 C21 H18 N4 O3 InChI=1S/C21H18N4O3/c1-27
    -17-7-6-15-19(24-17)14(8-
    10-23-21(26)16-5-3-11-28-
    16)20-18-13(12-25(15)20)4
    -2-9-22-18/h2-7,9,11-12,2
    4H,8,10H2,1H3,(H,23,26);
    WIMLBKFZRMRSHL-UHFFFAOYSA-N    		 O=C(NCCC4=C1C(=CC=C(OC)N1)n3cc2cccnc2c34
    )c5occc5; COC1=CC=C2n3cc4cccnc4c3C(=C2N1
    )CCNC(=O)c5occc5; COc1ccc2c([nH]1)c(c3n2
    cc4c3nccc4)CCNC(=O)c5ccco5    		 N-[2-(2-methoxy-1H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11-yl)ethyl]furan-2-carboxamide
    6009 4X6
    ZINC000034240091    		 1 C10 H14 N2 InChI=1S/C10H14N2/c1-12-6
    -5-9-8(7-12)3-2-4-10(9)11
    /h2-4H,5-7,11H2,1H3;
    OXWNTTVDTPIYRD-UHFFFAOYSA-N    		 CN1CCc2c(N)cccc2C1; CN1CCc2c(cccc2N)C1;
    C1N(Cc2c(C1)c(N)ccc2)C    		 2-methyl-1,2,3,4-tetrahydroisoquinolin-5-amine
    6010 4X7
    CHEMBL4583093
    ZINC000263620320    		 4 C10 H16 N5 O6 P InChI=1S/C10H16N5O6P/c11-
    10-13-8-7(9(17)14-10)12-5
    -15(8)3-6(4-16)21-1-2-22(
    18,19)20/h5-6,16H,1-4H2,(
    H2,18,19,20)(H3,11,13,14,
    17)/t6-/m0/s1;
    CRTHRZMQPBKEQP-LURJTMIESA-N    		 c1nc2c(n1CC(CO)OCCP(=O)(O)O)N=C(NC2=O)N;
    c1nc2c(n1C[C@@H](CO)OCCP(=O)(O)O)N=C(NC
    2=O)N; NC1=Nc2n(C[C@@H](CO)OCC[P](O)(O)=
    O)cnc2C(=O)N1; c12c(C(=O)NC(N)=N1)ncn2CC
    (OCCP(O)(O)=O)CO; NC1=Nc2n(C[CH](CO)OCC[
    P](O)(O)=O)cnc2C(=O)N1    		 (2-{[(2S)-1-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxypropan-2-yl]oxy}ethyl)phosphonic acid
    6011 4X8 1 C16 H20 N4 InChI=1S/C16H20N4/c1-11-1
    4(17)5-7-19-16(11)10-20-8
    -6-12-3-2-4-15(18)13(12)9
    -20/h2-5,7H,6,8-10,18H2,1
    H3,(H2,17,19);
    HNIXXQJEZDAUFJ-UHFFFAOYSA-N    		 Cc1c(N)ccnc1CN2CCc3cccc(N)c3C2; C1N(Cc2c
    (C1)cccc2N)Cc3c(c(ccn3)N)C; Cc1c(ccnc1CN
    2CCc3cccc(c3C2)N)N    		 2-[(4-amino-3-methylpyridin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
    6012 4X9
    CHEMBL467584    		 2 C20 H15 Cl F3 N O3 InChI=1S/C20H15ClF3NO3/c1
    -11-17(19(26)18(21)12(2)2
    5-11)13-3-5-14(6-4-13)27-
    15-7-9-16(10-8-15)28-20(2
    2,23)24/h3-10H,1-2H3,(H,2
    5,26);
    BZRPOJGQEWLGMP-UHFFFAOYSA-N    		 Cc1c(c(c(c(n1)C)Cl)O)c2ccc(cc2)Oc3ccc(cc
    3)OC(F)(F)F; Cc1nc(C)c(c(O)c1Cl)c2ccc(Oc
    3ccc(OC(F)(F)F)cc3)cc2; Clc1c(O)c(c(nc1C
    )C)c3ccc(Oc2ccc(OC(F)(F)F)cc2)cc3    		 3-chloro-2,6-dimethyl-5-{4-[4-(trifluoromethoxy)phenoxy]phenyl}pyridin-4-ol
    6013 4XA
    ZINC000584905132    		 1 C22 H19 N3 O2 InChI=1S/C22H19N3O2/c1-15
    -9-18-13-25(14-19(18)10-1
    6(15)2)20-6-3-5-17(11-20)
    22(26)24-23-12-21-7-4-8-2
    7-21/h3-14H,1-2H3,(H,24,2
    6)/b23-12+;
    JOUFONRDAYRIBB-FSJBWODESA-N    		 Cc1cc2cn(cc2cc1C)c3cccc(c3)C(=O)NN=Cc4oc
    cc4; Cc1cc2cn(cc2cc1C)c3cccc(c3)C(=O)NN=
    Cc4ccco4; c1c(C)c(cc2c1cn(c2)c4cc(C(=O)N
    N=[C@H]c3occc3)ccc4)C; Cc1cc2cn(cc2cc1C)
    c3cccc(c3)C(=O)N/N=C/c4ccco4; Cc1cc2cn(c
    c2cc1C)c3cccc(c3)C(=O)N/N=C/c4occc4    		 3-(5,6-dimethyl-2H-isoindol-2-yl)-N'-[(E)-furan-2-ylmethylidene]benzohydrazide
    6014 4XB
    CHEMBL2171216
    ZINC000095555883    		 3 C23 H25 N O5 InChI=1S/C23H25NO5/c1-15-
    21-19(28-17-9-11-24-12-10
    -17)7-4-8-20(21)29-22(15)
    23(25)27-14-16-5-3-6-18(1
    3-16)26-2/h3-8,13,17,24H,
    9-12,14H2,1-2H3;
    MODWRRKHFAUNLX-UHFFFAOYSA-N    		 COc1cccc(COC(=O)c2oc3cccc(OC4CCNCC4)c3c2
    C)c1; O=C(OCc1cccc(OC)c1)c4oc3cccc(OC2CC
    NCC2)c3c4C; Cc1c2c(cccc2OC3CCNCC3)oc1C(=
    O)OCc4cccc(c4)OC    		 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
    6015 4XC
    ZINC000379665240    		 1 C13 H19 N3 O InChI=1S/C13H19N3O/c1-15-
    13(17)6-8-16-7-5-10-3-2-4
    -12(14)11(10)9-16/h2-4H,5
    -9,14H2,1H3,(H,15,17);
    RZXHZFVCPWDPAP-UHFFFAOYSA-N    		 C1N(Cc2c(C1)cccc2N)CCC(NC)=O; CNC(=O)CCN
    1CCc2cccc(N)c2C1; CNC(=O)CCN1CCc2cccc(c2
    C1)N    		 3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)-N-methylpropanamide
    6016 4XD
    ZINC000379737629    		 2 C12 H18 N2 O InChI=1S/C12H18N2O/c1-15-
    8-7-14-6-5-10-3-2-4-12(13
    )11(10)9-14/h2-4H,5-9,13H
    2,1H3;
    IJXQCLYAKMPTMJ-UHFFFAOYSA-N    		 COCCN1CCc2cccc(c2C1)N; COCCN1CCc2cccc(N)
    c2C1; C1N(Cc2c(C1)cccc2N)CCOC    		 2-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinolin-8-amine
    6017 4XE 1 C11 H22 N3 O InChI=1S/C11H21N3O/c15-11
    (14-6-2-1-3-7-14)10-13-8-
    4-12-5-9-13/h12H,1-10H2/p
    +1;
    PCHXUJGLAFXWIW-UHFFFAOYSA-O    		 C1CCN(CC1)C(=O)CN2CC[NH2+]CC2; C(=O)(CN1
    CC[NH2+]CC1)N2CCCCC2; O=C(CN1CC[NH2+]CC1
    )N2CCCCC2    		 4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium
    6018 4XF 1 C8 H13 N4 O InChI=1S/C8H12N4O/c1-5(9)
    8(13)12-7-4-2-3-6(10)11-7
    /h2-5H,9H2,1H3,(H3,10,11,
    12,13)/p+1/t5-/m0/s1;
    LRIKRUHIPRIMEM-YFKPBYRVSA-O    		 C[CH]([NH3+])C(=O)Nc1cccc(N)n1; CC([NH3+
    ])C(=O)Nc1cccc(n1)N; CC(C(=O)Nc1cccc(n1)
    N)[NH3+]; C[C@H]([NH3+])C(=O)Nc1cccc(N)n
    1; C[C@@H](C(=O)Nc1cccc(n1)N)[NH3+]    		 (2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium
    6019 4XG
    ZINC000310029372    		 1 C14 H23 N3 InChI=1S/C14H23N3/c1-16(2
    )8-4-9-17-10-7-12-5-3-6-1
    4(15)13(12)11-17/h3,5-6H,
    4,7-11,15H2,1-2H3;
    HWRKGGXCPROGGI-UHFFFAOYSA-N    		 CN(C)CCCN1CCc2cccc(N)c2C1; CN(C)CCCN1CCc
    2cccc(c2C1)N; C1N(Cc2c(C1)cccc2N)CCCN(C)
    C    		 2-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
    6020 4XH
    ZINC000000331139    		 1 C9 H6 Br N InChI=1S/C9H6BrN/c10-8-4-
    1-5-9-7(8)3-2-6-11-9/h1-6
    H;
    CHODTZCXWXCALP-UHFFFAOYSA-N    		 c1cc2c(cccn2)c(c1)Br; Brc1cccc2ncccc12 5-BROMOQUINOLINE
    6021 4XI 1 C25 H26 Cl N3 O2 S InChI=1S/C25H26ClN3O2S/c1
    -28-14-12-25(13-15-28)20-
    4-2-3-5-21(20)29(23(25)17
    -6-8-18(26)9-7-17)16-19-1
    0-11-22(32-19)24(30)27-31
    /h2-11,23,31H,12-16H2,1H3
    ,(H,27,30)/t23-/m0/s1;
    DLQYRYFSBDRUBH-QHCPKHFHSA-N    		 CN1CCC2(CC1)[CH](N(Cc3sc(cc3)C(=O)NO)c4c
    cccc24)c5ccc(Cl)cc5; CN1CCC2(CC1)c3ccccc
    3N([C@H]2c4ccc(cc4)Cl)Cc5ccc(s5)C(=O)NO;
    CN1CCC2(CC1)c3ccccc3N(C2c4ccc(cc4)Cl)Cc
    5ccc(s5)C(=O)NO; CN1CCC2(CC1)[C@@H](N(Cc
    3sc(cc3)C(=O)NO)c4ccccc24)c5ccc(Cl)cc5    		 5-[[(2S)-2-(4-chlorophenyl)-1'-methyl-spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide
    6022 4XJ
    ZINC000385349427    		 2 C14 H22 N2 O2 InChI=1S/C14H22N2O2/c1-17
    -9-12(10-18-2)16-7-6-11-4
    -3-5-14(15)13(11)8-16/h3-
    5,12H,6-10,15H2,1-2H3;
    NLRZZRKZNUFUOJ-UHFFFAOYSA-N    		 COCC(N2CCc1cccc(c1C2)N)COC; COCC(COC)N1C
    Cc2cccc(N)c2C1; COCC(COC)N1CCc2cccc(c2C1
    )N    		 2-(1,3-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinolin-8-amine
    6023 4XK
    ZINC000584905136    		 1 C17 H26 N2 O2 InChI=1S/C17H26N2O2/c18-1
    7-4-1-3-14-13-19(9-5-16(1
    4)17)8-2-10-21-15-6-11-20
    -12-7-15/h1,3-4,15H,2,5-1
    3,18H2;
    LJEGYFBKFOMGEW-UHFFFAOYSA-N    		 Nc1cccc2CN(CCCOC3CCOCC3)CCc12; C1N(Cc2c(
    C1)c(N)ccc2)CCCOC3CCOCC3; c1cc2c(c(c1)N)
    CCN(C2)CCCOC3CCOCC3    		 2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-5-amine
    6024 4XL
    ZINC000082790080    		 1 C16 H25 N3 O InChI=1S/C16H25N3O/c17-16
    -4-1-3-14-5-8-19(13-15(14
    )16)7-2-6-18-9-11-20-12-1
    0-18/h1,3-4H,2,5-13,17H2;
    NKWZUNXHZAHVHV-UHFFFAOYSA-N    		 C1N(Cc2c(C1)cccc2N)CCCN3CCOCC3; c1cc2c(c
    (c1)N)CN(CC2)CCCN3CCOCC3; Nc1cccc2CCN(CC
    CN3CCOCC3)Cc12    		 2-[3-(morpholin-4-yl)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
    6025 4XM
    ZINC000584905172    		 1 C17 H26 N2 O2 InChI=1S/C17H26N2O2/c18-1
    7-4-1-3-14-5-9-19(13-16(1
    4)17)8-2-10-21-15-6-11-20
    -12-7-15/h1,3-4,15H,2,5-1
    3,18H2;
    XCARWFGYJXOJRR-UHFFFAOYSA-N    		 Nc1cccc2CCN(CCCOC3CCOCC3)Cc12; C1N(Cc2c(
    C1)cccc2N)CCCOC3CCOCC3; c1cc2c(c(c1)N)CN
    (CC2)CCCOC3CCOCC3    		 2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
    6026 4XN
    CHEMBL4128261
    ZINC000584905134    		 2 C28 H29 N5 O2 InChI=1S/C28H29N5O2/c1-31
    -24-9-8-22(14-23(24)15-29
    -31)19-2-4-20(5-3-19)25-3
    0-28(11-12-28)27(35)33(25
    )17-18-10-13-32(16-18)26(
    34)21-6-7-21/h2-5,8-9,14-
    15,18,21H,6-7,10-13,16-17
    H2,1H3/t18-/m1/s1;
    KYFZEWZCYBWMGN-GOSISDBHSA-N    		 Cn1ncc2cc(ccc12)c3ccc(cc3)C4=NC5(CC5)C(=
    O)N4C[C@@H]6CCN(C6)C(=O)C7CC7; Cn1c2ccc(
    cc2cn1)c3ccc(cc3)C4=NC5(CC5)C(=O)N4C[C@@
    H]6CCN(C6)C(=O)C7CC7; c1c(ccc2n(C)ncc12)
    c3ccc(cc3)C4=NC7(C(=O)N4CC5CN(CC5)C(=O)C
    6CC6)CC7; Cn1c2ccc(cc2cn1)c3ccc(cc3)C4=N
    C5(CC5)C(=O)N4CC6CCN(C6)C(=O)C7CC7; Cn1n
    cc2cc(ccc12)c3ccc(cc3)C4=NC5(CC5)C(=O)N4
    C[CH]6CCN(C6)C(=O)C7CC7    		 6-{[(3R)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-5-[4-(1-methyl-1H-indazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
    6027 4XO
    ZINC000263620582    		 1 C21 H16 N8 InChI=1S/C21H16N8/c1-13-7
    -18-8-16(10-23)11-29(18)1
    4(2)19(13)27-21-25-12-24-
    20(28-21)26-17-5-3-15(9-2
    2)4-6-17/h3-8,11-12H,1-2H
    3,(H2,24,25,26,27,28);
    IYSJEEHVVBKNIW-UHFFFAOYSA-N    		 c1c(cn4c1cc(c(Nc2ncnc(n2)Nc3ccc(C#N)cc3)
    c4C)C)C#N; Cc1cc2cc(cn2c(c1Nc3ncnc(n3)Nc
    4ccc(cc4)C#N)C)C#N; Cc1cc2cc(cn2c(C)c1Nc
    3ncnc(Nc4ccc(cc4)C#N)n3)C#N    		 6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethylindolizine-2-carbonitrile
    6028 4XP
    ZINC000584905142    		 0 C9 H14 N6 InChI=1S/C9H14N6/c1-14-6-
    8(10-12-14)4-3-5-9-7-15(2
    )13-11-9/h6-7H,3-5H2,1-2H
    3;
    NXBVOKRBXODKCH-UHFFFAOYSA-N    		 Cn1cc(nn1)CCCc2cn(nn2)C; C(Cc1nnn(C)c1)C
    c2nnn(c2)C; Cn1cc(CCCc2cn(C)nn2)nn1    		 4,4'-propane-1,3-diylbis(1-methyl-1H-1,2,3-triazole)
    6029 4XQ
    ZINC000584905141    		 0 C15 H26 N6 InChI=1S/C15H26N6/c1-3-10
    -20-12-14(16-18-20)8-6-5-
    7-9-15-13-21(11-4-2)19-17
    -15/h12-13H,3-11H2,1-2H3;
    MUTHZRDXMHMSAA-UHFFFAOYSA-N    		 CCCn1cc(CCCCCc2cn(CCC)nn2)nn1; CCCn1cc(n
    n1)CCCCCc2cn(nn2)CCC; C(Cn1cc(nn1)CCCCCc
    2cn(CCC)nn2)C    		 4,4'-pentane-1,5-diylbis(1-propyl-1H-1,2,3-triazole)
    6030 4XR
    ZINC000013438879    		 1 C6 H12 N2 O2 InChI=1S/C6H12N2O2/c7-3-4
    -1-2-5(8)6(9)10-4/h1,5-6,
    9H,2-3,7-8H2/t5-,6+/m1/s1;
    GBOGEEQLPKNDRP-RITPCOANSA-N    		 NCC1=CC[CH](N)[CH](O)O1; C1C=C(OC(C1N)O)
    CN; C1C=C(O[C@@H]([C@@H]1N)O)CN; NCC1=CC
    [C@@H](N)[C@@H](O)O1; OC1C(N)CC=C(O1)CN    		 (2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-ol
    6031 4XS
    CHEMBL3622905
    ZINC000071790336    		 1 C8 H8 Cl2 N2 InChI=1S/C8H8Cl2N2/c1-4-6
    (9)11-8(5-2-3-5)12-7(4)10
    /h5H,2-3H2,1H3;
    AEKXEKPMZIZYLD-UHFFFAOYSA-N    		 Cc1c(nc(nc1Cl)C2CC2)Cl; c1(Cl)c(C)c(nc(n
    1)C2CC2)Cl; Cc1c(Cl)nc(nc1Cl)C2CC2    		 4,6-dichloro-2-cyclopropyl-5-methylpyrimidine
    6032 4XU
    CHEMBL3622898
    ZINC000114804223    		 1 C23 H24 Cl N5 O S InChI=1S/C23H24ClN5OS/c1-
    14-21(24)28-23(29-22(14)2
    5-13-20-15(2)26-16(3)31-2
    0)30-12-6-8-18-11-10-17-7
    -4-5-9-19(17)27-18/h4-5,7
    ,9-11H,6,8,12-13H2,1-3H3,
    (H,25,28,29);
    DWLPNEAIQATTGD-UHFFFAOYSA-N    		 c3(c(c(Cl)nc(OCCCc2ccc1c(cccc1)n2)n3)C)N
    Cc4c(C)nc(C)s4; Cc1c(nc(nc1Cl)OCCCc2ccc3
    ccccc3n2)NCc4c(nc(s4)C)C; Cc1sc(CNc2nc(O
    CCCc3ccc4ccccc4n3)nc(Cl)c2C)c(C)n1    		 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(quinolin-2-yl)propoxy]pyrimidin-4-amine
    6033 4XV
    CHEMBL3622906
    ZINC000083825547    		 1 C8 H10 Cl N3 InChI=1S/C8H10ClN3/c1-4-6
    (9)11-8(5-2-3-5)12-7(4)10
    /h5H,2-3H2,1H3,(H2,10,11,
    12);
    YAXGQELQDGLZKV-UHFFFAOYSA-N    		 Cc1c(N)nc(nc1Cl)C2CC2; c1(N)c(c(nc(n1)C2
    CC2)Cl)C; Cc1c(nc(nc1Cl)C2CC2)N    		 6-chloro-2-cyclopropyl-5-methylpyrimidin-4-amine
    6034 4XW
    ZINC000584905128    		 1 C20 H36 O2 InChI=1S/C20H36O2/c1-15(8
    -6-9-16(2)14-19(21)22)11-
    12-18-17(3)10-7-13-20(18,
    4)5/h7,13,15-18H,6,8-12,1
    4H2,1-5H3,(H,21,22)/t15-,
    16-,17+,18+/m1/s1;
    IUMIJQXLDMMXRF-BDXSIMOUSA-N    		 C1(C=CCC(C1CCC(CCCC(C)CC(=O)O)C)C)(C)C;
    C[C@H]1CC=CC([C@H]1CC[C@H](C)CCC[C@@H](C
    )CC(=O)O)(C)C; C[C@H](CCC[C@@H](C)CC(O)=
    O)CC[C@H]1[C@@H](C)CC=CC1(C)C; CC1CC=CC(
    C1CCC(C)CCCC(C)CC(=O)O)(C)C; C[CH](CCC[C
    H](C)CC(O)=O)CC[CH]1[CH](C)CC=CC1(C)C    		 (5S,6S,9R,13R)-2,3-didehydro-5,6,7,8,9,10,11,12,13,14-decahydroretinoic acid;
    9-cis-13,14-dihydroretinoic acid
    6035 4XX
    CHEMBL3182150
    ZINC000084397744    		 1 C5 H6 O3 InChI=1S/C5H6O3/c1-3-5(7)
    4(6)2-8-3/h7H,2H2,1H3;
    DLVYTANECMRFGX-UHFFFAOYSA-N    		 CC1=C(O)C(=O)CO1; CC1=C(C(=O)CO1)O; O=C1
    C(O)=C(OC1)C    		 4-hydroxy-5-methylfuran-3(2H)-one
    6036 4XY
    CHEMBL3621548    		 1 C11 H16 Cl N3 InChI=1S/C11H16ClN3/c1-3-
    6-13-10-7(2)9(12)14-11(15
    -10)8-4-5-8/h8H,3-6H2,1-2
    H3,(H,13,14,15);
    YWNJZQBPACVEDC-UHFFFAOYSA-N    		 CCCNc1c(c(nc(n1)C2CC2)Cl)C; CCCNc1nc(nc(
    Cl)c1C)C2CC2; c2(NCCC)c(c(Cl)nc(C1CC1)n2
    )C    		 6-chloro-2-cyclopropyl-5-methyl-N-propylpyrimidin-4-amine
    6037 4Y0
    ZINC000028240588    		 2 C18 H17 N3 O3 InChI=1S/C18H17N3O3/c1-23
    -15-9-8-13(10-16(15)24-2)
    18(22)19-17-11-14(20-21-1
    7)12-6-4-3-5-7-12/h3-11H,
    1-2H3,(H2,19,20,21,22);
    QAZJUVDICQNITG-UHFFFAOYSA-N    		 COc1ccc(cc1OC)C(=O)Nc2cc([nH]n2)c3ccccc3
    ; O=C(Nc2nnc(c1ccccc1)c2)c3ccc(OC)c(OC)c
    3    		 3,4-dimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide
    6038 4Y1
    CHEMBL3622894
    ZINC000114805762    		 1 C18 H20 Cl N5 O S InChI=1S/C18H20ClN5OS/c1-
    11-16(19)23-18(25-9-7-14-
    6-4-5-8-20-14)24-17(11)21
    -10-15-12(2)22-13(3)26-15
    /h4-6,8H,7,9-10H2,1-3H3,(
    H,21,23,24);
    SAFPHTULZQIFPO-UHFFFAOYSA-N    		 Cc1c(nc(nc1Cl)OCCc2ccccn2)NCc3c(nc(s3)C)
    C; Cc1sc(CNc2nc(OCCc3ccccn3)nc(Cl)c2C)c(
    C)n1; c1(nc(nc(Cl)c1C)OCCc2ncccc2)NCc3c(
    nc(C)s3)C    		 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(pyridin-2-yl)ethoxy]pyrimidin-4-amine
    6039 4Y2
    CHEMBL3622879
    ZINC000263620271    		 2 C14 H17 Cl N4 S InChI=1S/C14H17ClN4S/c1-7
    -12(15)18-14(10-4-5-10)19
    -13(7)16-6-11-8(2)17-9(3)
    20-11/h10H,4-6H2,1-3H3,(H
    ,16,18,19);
    BKAQDKUFAULKQY-UHFFFAOYSA-N    		 Cc1sc(CNc2nc(nc(Cl)c2C)C3CC3)c(C)n1; c2(
    NCc1c(nc(C)s1)C)c(C)c(Cl)nc(n2)C3CC3; Cc
    1c(nc(nc1Cl)C2CC2)NCc3c(nc(s3)C)C    		 6-chloro-2-cyclopropyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine
    6040 4Y3
    CHEMBL407158
    ZINC000032016989    		 1 C8 H15 F N3 O12 P3 S InChI=1S/C8H15FN3O12P3S/c
    9-4-1-12(8(13)11-7(4)10)5
    -3-28-6(22-5)2-21-26(17,1
    8)24-27(19,20)23-25(14,15
    )16/h1,5-6H,2-3,28H2,(H,1
    7,18)(H,19,20)(H2,10,11,1
    3)(H2,14,15,16)/t5-,6+/m1
    /s1;
    XWOCIBWGJKRZIQ-RITPCOANSA-N    		 C1[C@@H](O[C@@H]([SH2]1)COP(=O)(O)OP(=O)
    (O)OP(=O)(O)O)N2C=C(C(=NC2=O)N)F; NC1=NC
    (=O)N(C=C1F)[CH]2C[SH2][CH](CO[P](O)(=O)
    O[P](O)(=O)O[P](O)(O)=O)O2; C1C(OC([SH2]
    1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=C(C(
    =NC2=O)N)F; NC1=NC(=O)N(C=C1F)[C@H]2C[SH
    2][C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(
    O)=O)O2    		 [[(2~{S},5~{R})-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3$l^{4}-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    6041 4Y4
    CHEMBL1788268
    ZINC000001530760    		 1 C21 H27 N O3 InChI=1S/C21H27NO3/c1-2-1
    4-22-15-18(23)16-25-21-11
    -7-6-10-19(21)20(24)13-12
    -17-8-4-3-5-9-17/h3-11,18
    ,22-23H,2,12-16H2,1H3/t18
    -/m1/s1;
    JWHAUXFOSRPERK-GOSISDBHSA-N    		 CCCNC[CH](O)COc1ccccc1C(=O)CCc2ccccc2; C
    CCNCC(COc1ccccc1C(=O)CCc2ccccc2)O; CCCNC
    [C@H](COc1ccccc1C(=O)CCc2ccccc2)O; CCCNC
    [C@@H](O)COc1ccccc1C(=O)CCc2ccccc2    		 1-[2-[(2R)-2-oxidanyl-3-(propylamino)propoxy]phenyl]-3-phenyl-propan-1-one
    6042 4Y5
    CHEMBL4449356
    ZINC000145821186    		 7 C22 H10 Cl F5 N2 O3 InChI=1S/C22H10ClF5N2O3/c
    23-13-4-1-3-12(22(26,27)2
    8)17(13)20(31)30-16-6-2-5
    -14(24)18(16)19(29-30)11-
    8-7-10(21(32)33)9-15(11)2
    5/h1-9H,(H,32,33);
    PFVOSXMQCIFOSO-UHFFFAOYSA-N    		 c4cc1c(c(nn1C(c2c(cccc2Cl)C(F)(F)F)=O)c3
    c(F)cc(C(=O)O)cc3)c(F)c4; c1cc(c(c(c1)Cl
    )C(=O)n2c3cccc(c3c(n2)c4ccc(cc4F)C(=O)O)
    F)C(F)(F)F; OC(=O)c1ccc(c(F)c1)c2nn(C(=O
    )c3c(Cl)cccc3C(F)(F)F)c4cccc(F)c24    		 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid
    6043 4Y6
    ZINC000263620545    		 1 C23 H17 Cl F4 N2 O3 InChI=1S/C23H17ClF4N2O3/c
    1-22(21(32)33)10-8-12(9-1
    1-22)19-18-15(25)6-3-7-16
    (18)30(29-19)20(31)17-13(
    23(26,27)28)4-2-5-14(17)2
    4/h2-8H,9-11H2,1H3,(H,32,
    33)/t22-/m1/s1;
    ICXVPFPYYBKMTL-JOCHJYFZSA-N    		 C[C@@]1(CCC(=CC1)c2c3c(cccc3F)n(n2)C(=O)
    c4c(cccc4Cl)C(F)(F)F)C(=O)O; Fc3c2c(C1=C
    CC(C)(C(=O)O)CC1)nn(c2ccc3)C(c4c(cccc4C(
    F)(F)F)Cl)=O; C[C@@]1(CCC(=CC1)c2nn(C(=O
    )c3c(Cl)cccc3C(F)(F)F)c4cccc(F)c24)C(O)=
    O; CC1(CCC(=CC1)c2c3c(cccc3F)n(n2)C(=O)c
    4c(cccc4Cl)C(F)(F)F)C(=O)O; C[C]1(CCC(=C
    C1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccc
    (F)c24)C(O)=O    		 (1S)-4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-1-methylcyclohex-3-ene-1-carboxylic acid
    6044 4Y7
    CHEMBL5276516
    ZINC000263621155    		 1 C21 H10 Cl F4 N3 O4 InChI=1S/C21H10ClF4N3O4/c
    22-12-4-1-3-11(21(24,25)2
    6)16(12)19(31)29-14-5-2-6
    -27-18(14)17(28-29)9-8-15
    (30)10(20(32)33)7-13(9)23
    /h1-8,30H,(H,32,33);
    VYMOEMKHCRZWMT-UHFFFAOYSA-N    		 OC(=O)c1cc(F)c(cc1O)c2nn(C(=O)c3c(Cl)ccc
    c3C(F)(F)F)c4cccnc24; c1cc(c(c(c1)Cl)C(=
    O)n2c3cccnc3c(n2)c4cc(c(cc4F)C(=O)O)O)C(
    F)(F)F; c4cc(C(F)(F)F)c(C(n3nc(c1cc(c(C(
    =O)O)cc1F)O)c2ncccc23)=O)c(c4)Cl    		 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-pyrazolo[4,3-b]pyridin-3-yl}-5-fluoro-2-hydroxybenzoic acid
    6045 4Y8
    ZINC000000895664    		 11 C3 H6 O2 InChI=1S/C3H6O2/c1-3(5)2-
    4/h4H,2H2,1H3;
    XLSMFKSTNGKWQX-UHFFFAOYSA-N    		 O=C(C)CO; CC(=O)CO 1-hydroxypropan-2-one
    6046 4YA
    ZINC000016052534    		 2 C18 H34 O10 InChI=1S/C18H34O10/c1-3-4
    -5-6-7-25-18-16(14(23)12(
    21)10(8-19)27-18)28-17-15
    (24)13(22)11(20)9(2)26-17
    /h9-24H,3-8H2,1-2H3/t9-,1
    0+,11+,12-,13+,14-,15-,16
    +,17-,18+/m0/s1;
    FTONAEAQJAJCLK-LYVNYESWSA-N    		 CCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1
    O[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O; CCCC
    CCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H
    ]1O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C
    @@H]2O; CCCCCCOC1C(C(C(C(O1)CO)O)O)OC2C(
    C(C(C(O2)C)O)O)O; CCCCCCO[C@H]1[C@@H]([C
    @H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([
    C@@H]([C@@H]([C@@H](O2)C)O)O)O; C1(C(O)C
    (O)C(O)C(O1)C)OC2C(OCCCCCC)OC(CO)C(C2O)O    		 hexyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside
    6047 4YB
    ZINC000200180122    		 2 C21 H22 N6 O10 S InChI=1S/C21H22N6O10S/c22
    -18-15-19(24-8-23-18)27(9
    -25-15)20-17(31)16(30)13(
    37-20)7-36-38(34,35)26-14
    (29)6-5-12(28)10-3-1-2-4-
    11(10)21(32)33/h1-4,8-9,1
    3,16-17,20,30-31H,5-7H2,(
    H,26,29)(H,32,33)(H2,22,2
    3,24)/t13-,16-,17-,20-/m1
    /s1;
    JRKRGBFWNBVHHH-AEVYOOLXSA-N    		 c1ccc(c(c1)C(=O)CCC(=O)NS(=O)(=O)OCC2C(C
    (C(O2)n3cnc4c3ncnc4N)O)O)C(=O)O; c1ccc(c
    (c1)C(=O)CCC(=O)NS(=O)(=O)OC[C@@H]2[C@H]
    ([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C(=O
    )O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)
    (=O)NC(=O)CCC(=O)c4ccccc4C(O)=O)[CH](O)[
    CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[
    S](=O)(=O)NC(=O)CCC(=O)c4ccccc4C(O)=O)[C
    @@H](O)[C@H]3O; c12ncnc(c1ncn2C4OC(COS(N
    C(CCC(c3c(C(=O)O)cccc3)=O)=O)(=O)=O)C(O)
    C4O)N    		 5'-O-{[4-(2-carboxyphenyl)-4-oxobutanoyl]sulfamoyl}adenosine
    6048 4YC 1 C17 H25 Cl N3 O InChI=1S/C17H24ClN3O/c1-1
    2-9-20(7-6-19-12)10-16(22
    )21-11-17(2,3)14-5-4-13(1
    8)8-15(14)21/h4-5,8,12,19
    H,6-7,9-11H2,1-3H3/p+1/t1
    2-/m1/s1;
    NUUUULZSGGTOOQ-GFCCVEGCSA-O    		 CC1CN(CC[NH2+]1)CC(=O)N2CC(c3c2cc(cc3)Cl
    )(C)C; C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CC(C
    )(C)c3ccc(Cl)cc23; C[C@@H]1CN(CC[NH2+]1)
    CC(=O)N2CC(c3c2cc(cc3)Cl)(C)C; C[CH]1CN(
    CC[NH2+]1)CC(=O)N2CC(C)(C)c3ccc(Cl)cc23;
    CC1[NH2+]CCN(C1)CC(=O)N2c3c(C(C2)(C)C)c
    cc(Cl)c3    		 (2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
    6049 4YD 1 C11 H22 N3 O InChI=1S/C11H21N3O/c1-10-
    8-13(7-4-12-10)9-11(15)14
    -5-2-3-6-14/h10,12H,2-9H2
    ,1H3/p+1/t10-/m1/s1;
    FZALEHHAYIXXFT-SNVBAGLBSA-O    		 C[CH]1CN(CC[NH2+]1)CC(=O)N2CCCC2; C[C@@H
    ]1CN(CC[NH2+]1)CC(=O)N2CCCC2; CC1[NH2+]C
    CN(C1)CC(=O)N2CCCC2; CC1CN(CC[NH2+]1)CC(
    =O)N2CCCC2    		 (2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-ium
    6050 4YE 1 C15 H22 N3 O InChI=1S/C15H21N3O/c1-12-
    10-17(9-7-16-12)11-15(19)
    18-8-6-13-4-2-3-5-14(13)1
    8/h2-5,12,16H,6-11H2,1H3/
    p+1/t12-/m1/s1;
    ZKEAJFPUDNSYIF-GFCCVEGCSA-O    		 C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCc3ccccc23
    ; CC1[NH2+]CCN(C1)CC(=O)N2c3c(CC2)cccc3;
    C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCc3c2cccc
    3; C[CH]1CN(CC[NH2+]1)CC(=O)N2CCc3ccccc2
    3; CC1CN(CC[NH2+]1)CC(=O)N2CCc3c2cccc3    		 (2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
    6051 4YF 1 C14 H20 Cl N4 O InChI=1S/C14H19ClN4O/c1-1
    0-8-18(5-3-16-10)9-14(20)
    19-4-2-11-7-17-13(15)6-12
    (11)19/h6-7,10,16H,2-5,8-
    9H2,1H3/p+1/t10-/m1/s1;
    UIUNSWTUDREESN-SNVBAGLBSA-O    		 C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCc3cnc(Cl)
    cc23; CC1[NH2+]CCN(C1)CC(=O)N3CCc2c3cc(C
    l)nc2; CC1CN(CC[NH2+]1)CC(=O)N2CCc3c2cc(
    nc3)Cl; C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCc
    3c2cc(nc3)Cl; C[CH]1CN(CC[NH2+]1)CC(=O)N
    2CCc3cnc(Cl)cc23    		 (2R)-4-[2-(6-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
    6052 4YG 1 C28 H39 N5 O6 S2 InChI=1S/C28H39N5O6S2/c1-
    14(2)21(32-41(5,38)39)27(
    37)33-13-16-20(28(16,3)4)
    22(33)25(36)30-18(12-15-1
    0-11-29-24(15)35)23(34)26
    -31-17-8-6-7-9-19(17)40-2
    6/h6-9,14-16,18,20-23,32,
    34H,10-13H2,1-5H3,(H,29,3
    5)(H,30,36)/t15-,16-,18-,
    20-,21-,22-,23-/m0/s1;
    FSCAOQMZHZLHRY-DECHFVIOSA-N    		 CC(C)[C@@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C
    (=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](c4nc5
    ccccc5s4)O)C2(C)C)NS(=O)(=O)C; CC(C)[C@H
    ](N[S](C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@
    H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)
    c4sc5ccccc5n4)C2(C)C; CC(C)C(C(=O)N1CC2C
    (C1C(=O)NC(CC3CCNC3=O)C(c4nc5ccccc5s4)O)
    C2(C)C)NS(=O)(=O)C; CC(C)C(NS(C)(=O)=O)C
    (=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc
    3ccccc3s1)C2(C)C; CC(C)[CH](N[S](C)(=O)=
    O)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH
    ]3CCNC3=O)[CH](O)c4sc5ccccc5n4)C2(C)C    		 (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(methanesulfonyl)-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
    6053 4YH
    CHEMBL36148
    ZINC000003871832    		 5 C27 H38 N2 O4 InChI=1S/C27H38N2O4/c1-20
    (2)27(19-28,22-10-12-24(3
    1-5)26(18-22)33-7)14-8-15
    -29(3)16-13-21-9-11-23(30
    -4)25(17-21)32-6/h9-12,17
    -18,20H,8,13-16H2,1-7H3/t
    27-/m0/s1;
    SGTNSNPWRIOYBX-MHZLTWQESA-N    		 COc1ccc(CCN(C)CCC[C](C#N)(C(C)C)c2ccc(OC
    )c(OC)c2)cc1OC; CC(C)[C@](CCCN(C)CCc1ccc
    (c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC; CC(C)
    C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c
    (c2)OC)OC; COc1ccc(CCN(C)CCC[C@](C#N)(C(
    C)C)c2ccc(OC)c(OC)c2)cc1OC; COc1c(OC)ccc
    (c1)C(C(C)C)(C#N)CCCN(C)CCc2ccc(OC)c(c2)
    OC    		 (2S)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
    6054 4YI 1 C19 H15 Cl N4 O2 InChI=1S/C19H15ClN4O2/c1-
    26-17-12-13(23-24-18-8-4-
    5-11-21-18)9-10-16(17)22-
    19(25)14-6-2-3-7-15(14)20
    /h2-12H,1H3,(H,22,25)/b24
    -23+;
    JJRNGNCTPCWXGM-WCWDXBQESA-N    		 COc1cc(ccc1NC(=O)c2ccccc2Cl)N=Nc3ccccn3;
    COc1cc(ccc1NC(=O)c2ccccc2Cl)/N=N/c3cccc
    n3    		 2-chloranyl-~{N}-[2-methoxy-4-[(~{E})-pyridin-2-yldiazenyl]phenyl]benzamide
    6055 4YJ 2 C12 H12 N2 O3 S InChI=1S/C12H12N2O3S/c1-1
    7-8-4-2-7(3-5-8)6-9-10(11
    (15)16)14-12(13)18-9/h2-5
    H,6H2,1H3,(H2,13,14)(H,15
    ,16);
    MZAIVCKQPLCXJF-UHFFFAOYSA-N    		 COc1ccc(cc1)Cc2c(nc(s2)N)C(=O)O; COc1ccc
    (Cc2sc(N)nc2C(O)=O)cc1    		 2-azanyl-5-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
    6056 4YK
    CHEMBL1481095
    ZINC000008665929    		 0 C16 H11 N O2 S InChI=1S/C16H11NO2S/c1-19
    -9-6-7-10-12(8-9)17-16(18
    )15-14(10)11-4-2-3-5-13(1
    1)20-15/h2-8H,1H3,(H,17,1
    8);
    GPCQYADOLCARPD-UHFFFAOYSA-N    		 COc1ccc-2c(c1)NC(=O)c3c2c4ccccc4s3; COc1
    ccc2c(NC(=O)c3sc4ccccc4c23)c1; COc4cc3NC
    (=O)c2sc1ccccc1c2c3cc4    		 3-methoxy[1]benzothieno[2,3-c]quinolin-6(5H)-one
    6057 4YL 1 C18 H28 Cl N4 O2 InChI=1S/C18H27ClN4O2/c1-
    12-8-22(13(6-20-12)10-25-
    4)9-17(24)23-11-18(2,3)14
    -7-21-16(19)5-15(14)23/h5
    ,7,12-13,20H,6,8-11H2,1-4
    H3/p+1/t12-,13-/m1/s1;
    CQGZTNZASZVTQR-CHWSQXEVSA-O    		 C[C@@H]1CN([C@H](C[NH2+]1)COC)CC(=O)N2CC
    (c3c2cc(nc3)Cl)(C)C; COC[CH]1C[NH2+][CH]
    (C)CN1CC(=O)N2CC(C)(C)c3cnc(Cl)cc23; COC
    C3C[NH2+]C(C)CN3CC(=O)N2CC(c1c2cc(Cl)nc1
    )(C)C; CC1CN(C(C[NH2+]1)COC)CC(=O)N2CC(c
    3c2cc(nc3)Cl)(C)C; COC[C@H]1C[NH2+][C@H]
    (C)CN1CC(=O)N2CC(C)(C)c3cnc(Cl)cc23    		 (2R,5R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium
    6058 4YM
    ZINC000082155048    		 1 C21 H22 N6 O3 InChI=1S/C21H22N6O3/c1-2-
    29-21(28)16-11-24-20-17(1
    9(16)27-6-7-30-15(10-23)1
    2-27)18(25-26-20)14-5-3-4
    -13(8-14)9-22/h3-5,8,11,1
    5H,2,6-7,10,12,23H2,1H3,(
    H,24,25,26)/t15-/m1/s1;
    XEAFNJRJCDEJPR-OAHLLOKOSA-N    		 CCOC(=O)c1cnc2[nH]nc(c3cccc(c3)C#N)c2c1N
    4CCO[CH](CN)C4; CCOC(=O)c1cnc2c(c1N3CCOC
    (C3)CN)c(n[nH]2)c4cccc(c4)C#N; CCOC(=O)c
    1cnc2[nH]nc(c3cccc(c3)C#N)c2c1N4CCO[C@H]
    (CN)C4; CCOC(=O)c1cnc2c(c1N3CCO[C@@H](C3
    )CN)c(n[nH]2)c4cccc(c4)C#N    		 ethyl 4-[(2R)-2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
    6059 4YN 1 C25 H35 N4 O2 InChI=1S/C25H34N4O2/c1-18
    -14-28(21(12-26-18)16-31-
    4)15-24(30)29-17-25(2,3)2
    2-13-27-20(11-23(22)29)10
    -19-8-6-5-7-9-19/h5-9,11,
    13,18,21,26H,10,12,14-17H
    2,1-4H3/p+1/t18-,21-/m1/s
    1;
    XOZJVPQFZSCGTE-WIYYLYMNSA-O    		 CC1CN(C(C[NH2+]1)COC)CC(=O)N2CC(c3c2cc(n
    c3)Cc4ccccc4)(C)C; COC[CH]1C[NH2+][CH](C
    )CN1CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc23
    ; C[C@@H]1CN([C@H](C[NH2+]1)COC)CC(=O)N2
    CC(c3c2cc(nc3)Cc4ccccc4)(C)C; COCC4C[NH2
    +]C(C)CN4CC(=O)N3CC(c2c3cc(Cc1ccccc1)nc2
    )(C)C; COC[C@H]1C[NH2+][C@H](C)CN1CC(=O)
    N2CC(C)(C)c3cnc(Cc4ccccc4)cc23    		 (2R,5R)-4-[2-(6-benzyl-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium
    6060 4YO
    CHEMBL3818063
    ZINC000076887631    		 1 C8 H7 Br N2 O InChI=1S/C8H7BrN2O/c9-5-1
    -2-6-7(3-5)10-4-8(12)11-6
    /h1-3,10H,4H2,(H,11,12);
    AFHCUZXZHPMRQJ-UHFFFAOYSA-N    		 c1cc2c(cc1Br)NCC(=O)N2; O=C2CNc1cc(Br)cc
    c1N2; Brc1ccc2NC(=O)CNc2c1    		 6-bromo-3,4-dihydroquinoxalin-2(1H)-one
    6061 4YP
    ZINC000263621203    		 4 C18 H25 N O3 InChI=1S/C18H25NO3/c1-11(
    2)7-6-8-12(3)9-10-14-13(4
    )16(20)15(19)18(22-5)17(1
    4)21/h7,9H,6,8,10,19H2,1-
    5H3/b12-9+;
    WWFOMDYINFXROF-FMIVXFBMSA-N    		 CC1=C(C(=O)C(=C(C1=O)N)OC)CC=C(C)CCC=C(C
    )C; COC1=C(N)C(=O)C(=C(CC=C(C)CCC=C(C)C)
    C1=O)C; CC1=C(C(=O)C(=C(C1=O)N)OC)C/C=C(
    \C)/CCC=C(C)C; COC1=C(N)C(=O)C(=C(C/C=C(
    C)/CCC=C(C)C)C1=O)C; CC(=[C@H]CCC(=[C@H]
    CC=1C(C(=C(C(C=1C)=O)N)OC)=O)C)C    		 2-amino-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione;
    rhodoquinone-2
    6062 4YQ 5 C19 H26 N2 O4 S InChI=1S/C19H26N2O4S/c22-
    3-4-25-18-21-15(11-1-2-11
    )16(26-18)17(23)20-14-12-
    5-10-6-13(14)9-19(24,7-10
    )8-12/h10-14,22,24H,1-9H2
    ,(H,20,23)/t10-,12-,13+,1
    4-,19-;
    NJXRHIKVLFLBME-WCUHCKLXSA-N    		 C1CC1c2c(sc(n2)OCCO)C(=O)NC3C4CC5CC3CC(C
    5)(C4)O; OCCOc1sc(C(=O)NC2[CH]3CC4C[CH]2
    CC(O)(C4)C3)c(n1)C5CC5; C1CC1c2c(sc(n2)O
    CCO)C(=O)NC3[C@@H]4CC5C[C@H]3CC(C4)(C5)O
    ; OCCOc1sc(C(=O)NC2[C@@H]3CC4C[C@H]2CC(O
    )(C4)C3)c(n1)C5CC5; O=C(c1sc(OCCO)nc1C2C
    C2)NC5C4CC3CC5CC(O)(C3)C4    		 4-cyclopropyl-2-(2-hydroxyethyloxy)-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-1,3-thiazole-5-carboxamide
    6063 4YR
    ZINC000584905184    		 2 C24 H25 F N4 O3 InChI=1S/C24H25FN4O3/c25-
    20-8-7-16(13-29-21-4-2-1-
    3-18(21)22(30)27-24(29)32
    )11-19(20)23(31)26-17-9-1
    0-28(14-17)12-15-5-6-15/h
    1-4,7-8,11,15,17H,5-6,9-1
    0,12-14H2,(H,26,31)(H,27,
    30,32)/t17-/m1/s1;
    ZKLQWWOVTJLLRS-QGZVFWFLSA-N    		 c1ccc2c(c1)C(=O)NC(=O)N2Cc3ccc(c(c3)C(=O
    )NC4CCN(C4)CC5CC5)F; Fc1ccc(CN2C(=O)NC(=
    O)c3ccccc23)cc1C(=O)N[C@@H]4CCN(CC5CC5)C
    4; Fc1ccc(CN2C(=O)NC(=O)c3ccccc23)cc1C(=
    O)N[CH]4CCN(CC5CC5)C4; c1ccc2c(c1)C(=O)N
    C(=O)N2Cc3ccc(c(c3)C(=O)N[C@@H]4CCN(C4)C
    C5CC5)F    		 N-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-5-[(2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl]-2-fluorobenzamide
    6064 4YS
    CHEMBL339695
    ZINC000000332651    		 2 C9 H7 N O InChI=1S/C9H7NO/c11-9-8-4
    -2-1-3-7(8)5-6-10-9/h1-6H
    ,(H,10,11);
    VDBNYAPERZTOOF-UHFFFAOYSA-N    		 c1ccc2c(c1)C=CNC2=O; c1cccc2c1C=CNC2=O;
    O=C1NC=Cc2ccccc12    		 isoquinolin-1(2H)-one
    6065 4YT
    ZINC000000127917    		 1 C14 H15 N3 O InChI=1S/C14H15N3O/c1-4-1
    3-15-16-14-7-9(2)11-6-5-1
    0(18-3)8-12(11)17(13)14/h
    5-8H,4H2,1-3H3;
    USUCVCYKXJVXOI-UHFFFAOYSA-N    		 CCc1n2c(nn1)cc(c3c2cc(cc3)OC)C; CCc1nnc2
    n1c3cc(ccc3c(c2)C)OC; CCc1nnc2cc(C)c3ccc
    (OC)cc3n12    		 1-ethyl-8-methoxy-5-methyl[1,2,4]triazolo[4,3-a]quinoline
    6066 4YU 1 C17 H20 N2 O4 InChI=1S/C17H20N2O4/c1-11
    -16(17(21)18-9-5-6-15(20)
    23-4)13-10-12(22-3)7-8-14
    (13)19(11)2/h5-8,10H,9H2,
    1-4H3,(H,18,21);
    HNSHUPGGAGLETK-UHFFFAOYSA-N    		 Cc1c(c2cc(ccc2n1C)OC)C(=O)NCC=CC(=O)OC;
    O(C)c2ccc1n(c(c(C(NCC=[C@H]C(=O)OC)=O)c1
    c2)C)C; COC(=O)/C=C/CNC(=O)c1c(C)n(C)c2c
    cc(OC)cc12; COC(=O)C=CCNC(=O)c1c(C)n(C)c
    2ccc(OC)cc12    		 methyl (2E)-4-{[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]amino}but-2-enoate
    6067 4YV
    CHEMBL3734825
    ZINC000222165557    		 1 C21 H27 N7 O InChI=1S/C21H27N7O/c1-29-
    16-7-10-27(11-8-16)21-22-
    9-6-19(26-21)25-20-12-18-
    17(13-23-20)24-14-28(18)1
    5-4-2-3-5-15/h6,9,12-16H,
    2-5,7-8,10-11H2,1H3,(H,22
    ,23,25,26);
    HVRZVMCNHMWTOQ-UHFFFAOYSA-N    		 COC1CCN(CC1)c2nccc(n2)Nc3cc4c(cn3)ncn4C5
    CCCC5; C1CN(CCC1OC)c2nc(ccn2)Nc4cc3n(cnc
    3cn4)C5CCCC5; COC1CCN(CC1)c2nccc(Nc3cc4n
    (cnc4cn3)C5CCCC5)n2    		 1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-imidazo[4,5-c]pyridin-6-amine
    6068 4YW
    CHEMBL3735045
    ZINC000263621098    		 1 C20 H27 N7 O2 S InChI=1S/C20H27N7O2S/c1-1
    3(2)27-14(3)23-16-12-22-1
    9(11-17(16)27)24-18-5-8-2
    1-20(25-18)26-9-6-15(7-10
    -26)30(4,28)29/h5,8,11-13
    ,15H,6-7,9-10H2,1-4H3,(H,
    21,22,24,25);
    UMJAMNNZTJYPHO-UHFFFAOYSA-N    		 Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CCC(CC
    4)S(=O)(=O)C; CC(C)n1c(C)nc2cnc(Nc3ccnc(
    n3)N4CCC(CC4)[S](C)(=O)=O)cc12; c21nc(C)
    n(C(C)C)c1cc(nc2)Nc3ccnc(n3)N4CCC(CC4)S(
    C)(=O)=O    		 2-methyl-N-{2-[4-(methylsulfonyl)piperidin-1-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine
    6069 4YX
    CHEMBL3736430
    ZINC000222729835    		 1 C22 H32 N8 O InChI=1S/C22H32N8O/c1-15(
    2)30-16(3)26-17-14-25-20(
    13-18(17)30)27-19-5-10-24
    -21(28-19)29-11-7-22(31-4
    ,6-9-23)8-12-29/h5,10,13-
    15H,6-9,11-12,23H2,1-4H3,
    (H,24,25,27,28);
    CGDZTEHAPAOWKF-UHFFFAOYSA-N    		 Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CCC(CC
    4)(CCN)OC; COC1(CCN)CCN(CC1)c2nccc(Nc3cc
    4n(C(C)C)c(C)nc4cn3)n2; c21nc(C)n(C(C)C)
    c1cc(nc2)Nc3ccnc(n3)N4CCC(CC4)(CCN)OC    		 N-{2-[4-(2-aminoethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine
    6070 4YY
    CHEMBL4225470    		 4 C26 H33 F N4 O4 S InChI=1S/C26H33FN4O4S/c1-
    15-20(36-14-29-15)17-7-5-
    16(6-8-17)12-28-22(33)19-
    11-18(32)13-31(19)23(34)2
    1(25(2,3)4)30-24(35)26(27
    )9-10-26/h5-8,14,18-19,21
    ,32H,9-13H2,1-4H3,(H,28,3
    3)(H,30,35)/t18-,19+,21-/
    m1/s1;
    GFNCBUDQFXZVNN-SVFBPWRDSA-N    		 Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=
    O)[CH](NC(=O)C4(F)CC4)C(C)(C)C)cc2; Cc1n
    csc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=
    O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)cc2; Cc
    1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(
    C(C)(C)C)NC(=O)C4(CC4)F)O; Cc1c(scn1)c2c
    cc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H
    ](C(C)(C)C)NC(=O)C4(CC4)F)O; C1CC1(F)C(=
    O)NC(C(C)(C)C)C(=O)N2CC(O)CC2C(=O)NCc3cc
    c(cc3)c4scnc4C    		 N-[(1-fluorocyclopropyl)carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
    6071 4YZ
    ZINC000000153438    		 1 C9 H9 Cl O2 S InChI=1S/C9H9ClO2S/c10-7-
    1-3-8(4-2-7)13-6-5-9(11)1
    2/h1-4H,5-6H2,(H,11,12);
    JGJULSJGGIMHBK-UHFFFAOYSA-N    		 c1cc(ccc1SCCC(=O)O)Cl; OC(=O)CCSc1ccc(Cl
    )cc1; c1(ccc(SCCC(=O)O)cc1)Cl    		 3-[(4-chlorophenyl)sulfanyl]propanoic acid
    6072 4Z0
    ZINC000584905165    		 1 C9 H6 O5 S InChI=1S/C9H6O5S/c10-6(8(
    11)12)3-4-14-9(13)7-2-1-5
    -15-7/h1-5H,(H,11,12)/b4-
    3+;
    UNYKTUMEIDYVEJ-ONEGZZNKSA-N    		 OC(=O)C(=O)C=COC(=O)c1sccc1; c1cc(sc1)C(
    =O)OC=CC(=O)C(=O)O; OC(=O)C(=O)\C=C\OC(=
    O)c1sccc1; c1cc(C(=O)O[C@H]=[C@H]C(C(O)=
    O)=O)sc1    		 (3E)-2-oxo-4-[(thiophen-2-ylcarbonyl)oxy]but-3-enoic acid
    6073 4Z1
    ZINC000038342300    		 1 C8 H6 Cl2 N2 O3 InChI=1S/C8H6Cl2N2O3/c9-4
    -1-2-6(5(10)3-4)11-12-7(1
    3)8(14)15/h1-3,11H,(H,12,
    13)(H,14,15);
    LEIUKVPEVMKZOI-UHFFFAOYSA-N    		 OC(=O)C(=O)NNc1ccc(Cl)cc1Cl; c1c(cc(c(NN
    C(C(=O)O)=O)c1)Cl)Cl; c1cc(c(cc1Cl)Cl)NN
    C(=O)C(=O)O    		 [2-(2,4-dichlorophenyl)hydrazinyl](oxo)acetic acid
    6074 4Z2
    CHEMBL4542380
    ZINC000521836465    		 1 C22 H28 N4 O2 InChI=1S/C22H28N4O2/c27-2
    0(15-26-11-9-16-4-1-2-5-1
    8(16)14-26)13-24-22(28)17
    -8-10-23-21(12-17)25-19-6
    -3-7-19/h1-2,4-5,8,10,12,
    19-20,27H,3,6-7,9,11,13-1
    5H2,(H,23,25)(H,24,28)/t2
    0-/m0/s1;
    TWKYXZSXXXKKJU-FQEVSTJZSA-N    		 O[C@@H](CNC(=O)c1ccnc(NC2CCC2)c1)CN3CCc4
    ccccc4C3; c1ccc2c(c1)CCN(C2)CC(CNC(=O)c3
    ccnc(c3)NC4CCC4)O; C1CCC1Nc2nccc(c2)C(NC
    C(O)CN3Cc4c(CC3)cccc4)=O; c1ccc2c(c1)CCN
    (C2)C[C@H](CNC(=O)c3ccnc(c3)NC4CCC4)O; O
    [CH](CNC(=O)c1ccnc(NC2CCC2)c1)CN3CCc4ccc
    cc4C3    		 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]pyridine-4-carboxamide
    6075 4Z3
    ZINC000004219191    		 1 C8 H7 Br N2 O2 InChI=1S/C8H7BrN2O2/c9-6-
    3-1-2-4-7(6)11-8(12)5-10-
    13/h1-5,13H,(H,11,12)/b10
    -5+;
    KRUQMJREXXFSBT-BJMVGYQFSA-N    		 c1ccc(c(c1)NC(=O)C=NO)Br; ON=CC(=O)Nc1cc
    ccc1Br; c1cc(c(NC([C@H]=NO)=O)cc1)Br; O\
    N=C\C(=O)Nc1ccccc1Br    		 (2E)-N-(2-bromophenyl)-2-(hydroxyimino)acetamide
    6076 4Z4
    ZINC000000056742    		 1 C7 H3 Cl2 F O2 InChI=1S/C7H3Cl2FO2/c8-4-
    2-5(9)6(10)1-3(4)7(11)12/
    h1-2H,(H,11,12);
    KZCWJHUTTSVCRO-UHFFFAOYSA-N    		 c1c(c(cc(c1F)Cl)Cl)C(=O)O; c1c(c(C(=O)O)
    cc(c1Cl)F)Cl; OC(=O)c1cc(F)c(Cl)cc1Cl    		 2,4-dichloro-5-fluorobenzoic acid
    6077 4Z5
    CHEMBL3577124
    ZINC000205861291    		 3 C23 H29 F N6 O InChI=1S/C23H29FN6O/c1-13
    -9-18(24)19(29-22(31)26-8
    -7-23(3,4)5)11-16(13)17-1
    0-15-12-27-21(25-6)30-20(
    15)28-14(17)2/h9-12H,7-8H
    2,1-6H3,(H2,26,29,31)(H,2
    5,27,28,30);
    HHCBMISMPSAZBF-UHFFFAOYSA-N    		 O=C(Nc1cc(c(cc1F)C)c2c(nc3c(c2)cnc(n3)NC
    )C)NCCC(C)(C)C; Cc1cc(c(cc1c2cc3cnc(nc3n
    c2C)NC)NC(=O)NCCC(C)(C)C)F; CNc1ncc2cc(c
    (C)nc2n1)c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C    		 1-(3,3-dimethylbutyl)-3-{2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl}urea;
    LY3009120
    6078 4Z8
    CHEMBL3735689
    ZINC000209355022    		 1 C19 H26 N8 O InChI=1S/C19H26N8O/c1-11(
    2)27-12(3)24-13-9-22-16(8
    -14(13)27)25-15-6-7-21-18
    (26-15)23-10-19(4,5)17(20
    )28/h6-9,11H,10H2,1-5H3,(
    H2,20,28)(H2,21,22,23,25,
    26);
    MTUQMGZENJYREJ-UHFFFAOYSA-N    		 c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)NCC(
    C(=O)N)(C)C; Cc1nc2cnc(cc2n1C(C)C)Nc3ccn
    c(n3)NCC(C)(C)C(=O)N; CC(C)n1c(C)nc2cnc(
    Nc3ccnc(NCC(C)(C)C(N)=O)n3)cc12    		 2,2-dimethyl-3-[(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)amino]propanamide
    6079 4Z9
    ZINC000000039099    		 2 C11 H11 N O3 InChI=1S/C11H11NO3/c13-10
    (11(14)15)5-7-6-12-9-4-2-
    1-3-8(7)9/h1-4,6,10,12-13
    H,5H2,(H,14,15)/t10-/m1/s
    1;
    XGILAAMKEQUXLS-SNVBAGLBSA-N    		 O[CH](Cc1c[nH]c2ccccc12)C(O)=O; c1ccc2c(
    c1)c(c[nH]2)C[C@H](C(=O)O)O; c12c(c(CC(C
    (=O)O)O)cn1)cccc2; c1ccc2c(c1)c(c[nH]2)C
    C(C(=O)O)O; O[C@H](Cc1c[nH]c2ccccc12)C(O
    )=O    		 (2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid
    6080 4ZA
    CHEMBL496305
    ZINC000008981465    		 1 C7 H5 N O2 S InChI=1S/C7H5NO2S/c9-7(10
    )5-3-4-1-2-11-6(4)8-5/h1-
    3,8H,(H,9,10);
    SEPXFZLYPWFMSY-UHFFFAOYSA-N    		 OC(=O)c1[nH]c2sccc2c1; c12nc(C(O)=O)cc1c
    cs2; c1csc2c1cc([nH]2)C(=O)O    		 6H-thieno[2,3-b]pyrrole-5-carboxylic acid
    6081 4ZB
    ZINC000222725385    		 1 C20 H26 N8 O InChI=1S/C20H26N8O/c1-12(
    2)28-13(3)24-14-10-23-17(
    9-15(14)28)25-16-5-7-22-1
    9(26-16)27-8-6-20(4,11-27
    )18(21)29/h5,7,9-10,12H,6
    ,8,11H2,1-4H3,(H2,21,29)(
    H,22,23,25,26)/t20-/m1/s1;
    WPZKCOGUAMITHT-HXUWFJFHSA-N    		 Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CC[C@@
    ](C4)(C)C(=O)N; c21nc(C)n(C(C)C)c1cc(nc2
    )Nc3ccnc(n3)N4CCC(C(=O)N)(C4)C; Cc1nc2cn
    c(cc2n1C(C)C)Nc3ccnc(n3)N4CCC(C4)(C)C(=O
    )N; CC(C)n1c(C)nc2cnc(Nc3ccnc(n3)N4CC[C]
    (C)(C4)C(N)=O)cc12; CC(C)n1c(C)nc2cnc(Nc
    3ccnc(n3)N4CC[C@](C)(C4)C(N)=O)cc12    		 (3R)-3-methyl-1-(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)pyrrolidine-3-carboxamide
    6082 4ZC
    ZINC000000159885    		 4 C7 H4 Cl N O InChI=1S/C7H4ClNO/c8-6-1-
    2-7(10)5(3-6)4-9/h1-3,10H;
    XWQDMIXVAYAZGB-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)C#N)O; Oc1ccc(Cl)cc1C#N; Oc
    1c(cc(cc1)Cl)C#N    		 5-chloro-2-hydroxybenzonitrile
    6083 4ZD 1 C9 H8 O2 S InChI=1S/C9H8O2S/c10-9(11
    )6-7-12-8-4-2-1-3-5-8/h1-
    7H,(H,10,11);
    QCLSYKCZWZYPIX-UHFFFAOYSA-N    		 c1ccc(cc1)SC=CC(=O)O; c1ccc(S[C@H]=CC(=O
    )O)cc1; OC(=O)C=CSc1ccccc1; OC(=O)\C=C\S
    c1ccccc1    		 (2E)-3-(phenylsulfanyl)prop-2-enoic acid
    6084 4ZE
    CHEMBL3092391
    ZINC000001669677    		 2 C7 H9 N O InChI=1S/C7H9NO/c1-5-4-6(
    8)2-3-7(5)9/h2-4,9H,8H2,1
    H3;
    HDGMAACKJSBLMW-UHFFFAOYSA-N    		 Cc1cc(ccc1O)N; Oc1ccc(N)cc1C; Cc1cc(N)cc
    c1O    		 4-amino-2-methylphenol
    6085 4ZF
    ZINC000136384163    		 1 C12 H9 N3 O2 InChI=1S/C12H9N3O2/c16-12
    (17)11-5-10(14-15-11)8-6-
    13-9-4-2-1-3-7(8)9/h1-6,1
    4-15H,(H,16,17)/b10-8-;
    NYULOUAUQQHVOB-NTMALXAHSA-N    		 C=2\C(c1c(cccc1)N=2)=C3/C=C(C(=O)O)NN3;
    c1ccc2c(c1)/C(=C\3/C=C(NN3)C(=O)O)/C=N2;
    OC(=O)C1=CC(NN1)=C2C=Nc3ccccc23; OC(=O)
    C1=C\C(NN1)=C2/C=Nc3ccccc23; c1ccc2c(c1)
    C(=C3C=C(NN3)C(=O)O)C=N2    		 (5E)-5-(3H-indol-3-ylidene)-2,5-dihydro-1H-pyrazole-3-carboxylic acid
    6086 4ZG
    CHEMBL3735782
    ZINC000222752073    		 1 C19 H27 N7 O2 S InChI=1S/C19H27N7O2S/c1-1
    2(2)26-13(3)23-14-10-21-1
    7(9-15(14)26)24-16-7-8-20
    -18(25-16)22-11-19(4,5)29
    (6,27)28/h7-10,12H,11H2,1
    -6H3,(H2,20,21,22,24,25);
    FYQBREXHKBTBID-UHFFFAOYSA-N    		 c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)NCC(
    C)(C)S(=O)(=O)C; Cc1nc2cnc(cc2n1C(C)C)Nc
    3ccnc(n3)NCC(C)(C)S(=O)(=O)C; CC(C)n1c(C
    )nc2cnc(Nc3ccnc(NCC(C)(C)[S](C)(=O)=O)n3
    )cc12    		 N~2~-[2-methyl-2-(methylsulfonyl)propyl]-N~4~-[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]pyrimidine-2,4-diamine
    6087 4ZH
    CHEMBL3736210
    ZINC000263621040    		 1 C19 H26 N6 O3 S InChI=1S/C19H26N6O3S/c1-1
    2(2)25-13(3)22-14-10-21-1
    7(9-15(14)25)23-16-7-8-20
    -18(24-16)28-11-19(4,5)29
    (6,26)27/h7-10,12H,11H2,1
    -6H3,(H,20,21,23,24);
    SHYWETJFHVMCJS-UHFFFAOYSA-N    		 Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)OCC(C)(C
    )S(=O)(=O)C; CC(C)n1c(C)nc2cnc(Nc3ccnc(O
    CC(C)(C)[S](C)(=O)=O)n3)cc12    		 2-methyl-N-[2-(2-methyl-2-methylsulfonyl-propoxy)pyrimidin-4-yl]-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine
    6088 4ZI
    CHEMBL1475833
    ZINC000022621145    		 2 C20 H20 N2 O4 InChI=1S/C20H20N2O4/c1-13
    -18(14(2)26-22-13)12-25-1
    9-10-5-4-9-17(19)20(23)21
    -15-7-6-8-16(11-15)24-3/h
    4-11H,12H2,1-3H3,(H,21,23
    );
    QSTULYRIYIKOEZ-UHFFFAOYSA-N    		 Cc1c(c(on1)C)COc2ccccc2C(=O)Nc3cccc(c3)O
    C; COc1cccc(NC(=O)c2ccccc2OCc3c(C)onc3C)
    c1    		 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-~{N}-(3-methoxyphenyl)benzamide
    6089 4ZJ
    CHEMBL3736183
    ZINC000222737968    		 1 C20 H26 F N7 O InChI=1S/C20H26FN7O/c1-12
    (2)28-13(3)24-15-10-23-19
    (9-16(15)28)25-18-5-7-22-
    20(26-18)27-8-6-17(29-4)1
    4(21)11-27/h5,7,9-10,12,1
    4,17H,6,8,11H2,1-4H3,(H,2
    2,23,25,26)/t14-,17+/m1/s
    1;
    WBAMFNDJQOEJFN-PBHICJAKSA-N    		 Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CCC(C(
    C4)F)OC; CO[CH]1CCN(C[CH]1F)c2nccc(Nc3cc
    4n(C(C)C)c(C)nc4cn3)n2; CO[C@H]1CCN(C[C@
    H]1F)c2nccc(Nc3cc4n(C(C)C)c(C)nc4cn3)n2;
    Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CC[C@
    @H]([C@@H](C4)F)OC    		 N-[2-[(3R,4S)-3-fluoranyl-4-methoxy-piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine
    6090 4ZK
    CHEMBL3758336
    ZINC000263620590    		 1 C14 H12 Cl2 N2 O3 InChI=1S/C14H12Cl2N2O3/c1
    5-11-2-7(3-12(17)14(20)21
    )1-10(13(11)16)8-4-9(19)6
    -18-5-8/h1-2,4-6,12,19H,3
    ,17H2,(H,20,21)/t12-/m0/s
    1;
    JDADEROVQGCQQJ-LBPRGKRZSA-N    		 c1c(cc(c(c1c2cc(cnc2)O)Cl)Cl)C[C@@H](C(=
    O)O)N; N[CH](Cc1cc(Cl)c(Cl)c(c1)c2cncc(O
    )c2)C(O)=O; N[C@@H](Cc1cc(Cl)c(Cl)c(c1)c
    2cncc(O)c2)C(O)=O; NC(C(O)=O)Cc1cc(Cl)c(
    Cl)c(c1)c2cncc(c2)O; c1c(cc(c(c1c2cc(cnc
    2)O)Cl)Cl)CC(C(=O)O)N    		 3,4-dichloro-5-(5-hydroxypyridin-3-yl)-L-phenylalanine
    6091 4ZL
    CHEMBL3797675
    ZINC000001753366    		 1 C12 H16 N2 O3 InChI=1S/C12H16N2O3/c1-2-
    17-11(15)9-14-12(16)13-8-
    10-6-4-3-5-7-10/h3-7H,2,8
    -9H2,1H3,(H2,13,14,16);
    JOGHOEBNQXZSDF-UHFFFAOYSA-N    		 CCOC(=O)CNC(=O)NCc1ccccc1; c1ccccc1CNC(N
    CC(=O)OCC)=O    		 ethyl N-(benzylcarbamoyl)glycinate
    6092 4ZM
    ZINC000584905158    		 2 C17 H19 N3 O3 InChI=1S/C17H19N3O3/c1-2-
    23-16(21)12-20-17(22)19-1
    1-13-4-3-5-15(10-13)14-6-
    8-18-9-7-14/h3-10H,2,11-1
    2H2,1H3,(H2,19,20,22);
    RQULFHOUPQXHRG-UHFFFAOYSA-N    		 N(CC(OCC)=O)C(NCc1cc(ccc1)c2ccncc2)=O; C
    COC(=O)CNC(=O)NCc1cccc(c1)c2ccncc2    		 ethyl N-{[3-(pyridin-4-yl)benzyl]carbamoyl}glycinate
    6093 4ZN
    ZINC000012888865    		 12 C14 H22 N O4 P InChI=1S/C14H22NO4P/c1-10
    (2)8-12(14(16)17)9-20(18,
    19)13(15)11-6-4-3-5-7-11/
    h3-7,10,12-13H,8-9,15H2,1
    -2H3,(H,16,17)(H,18,19)/t
    12-,13-/m1/s1;
    RUYPIGFYJMPICK-CHWSQXEVSA-N    		 CC(C)CC(CP(=O)(C(c1ccccc1)N)O)C(=O)O; NC
    (c1ccccc1)P(CC(CC(C)C)C(=O)O)(O)=O; CC(C
    )C[C@H](C[P](O)(=O)[C@@H](N)c1ccccc1)C(O
    )=O; CC(C)C[C@H](CP(=O)([C@H](c1ccccc1)N
    )O)C(=O)O; CC(C)C[CH](C[P](O)(=O)[CH](N)
    c1ccccc1)C(O)=O    		 (2S)-2-{[(R)-[(R)-amino(phenyl)methyl](hydroxy)phosphoryl]methyl}-4-methylpentanoic acid
    6094 4ZO
    CHEMBL3799875
    ZINC000211364046    		 1 C14 H19 N3 O4 InChI=1S/C14H19N3O4/c1-3-
    21-13(19)9-16-14(20)15-8-
    11-4-6-12(7-5-11)17-10(2)
    18/h4-7H,3,8-9H2,1-2H3,(H
    ,17,18)(H2,15,16,20);
    ZMKOCMUFOUNWFA-UHFFFAOYSA-N    		 C(=O)(C)Nc1ccc(cc1)CNC(NCC(=O)OCC)=O; CC
    OC(=O)CNC(=O)NCc1ccc(cc1)NC(=O)C; CCOC(=
    O)CNC(=O)NCc1ccc(NC(C)=O)cc1    		 ethyl N-{[4-(acetylamino)benzyl]carbamoyl}glycinate
    6095 4ZP
    CHEMBL3799069
    ZINC000584905138    		 1 C17 H19 N3 O3 InChI=1S/C17H19N3O3/c1-2-
    23-16(21)12-20-17(22)19-1
    0-13-5-3-6-14(9-13)15-7-4
    -8-18-11-15/h3-9,11H,2,10
    ,12H2,1H3,(H2,19,20,22);
    MLAVNVQEXCHEOH-UHFFFAOYSA-N    		 CCOC(=O)CNC(=O)NCc1cccc(c1)c2cccnc2; C(N
    C(NCC(=O)OCC)=O)c2cccc(c1cccnc1)c2    		 ethyl N-{[3-(pyridin-3-yl)benzyl]carbamoyl}glycinate
    6096 4ZQ
    ZINC000222727828    		 2 C21 H25 F4 N7 O2 InChI=1S/C21H25F4N7O2/c1-
    11(33)19-28-14-9-27-18(8-
    15(14)32(19)12(2)21(23,24
    )25)29-17-4-6-26-20(30-17
    )31-7-5-16(34-3)13(22)10-
    31/h4,6,8-9,11-13,16,33H,
    5,7,10H2,1-3H3,(H,26,27,2
    9,30)/t11-,12+,13-,16+/m1
    /s1;
    BOPSHQJEVUOWPS-IATRGZMQSA-N    		 C(F)(C(n1c2c(nc1C(C)O)cnc(c2)Nc3ccnc(n3)
    N4CCC(C(C4)F)OC)C)(F)F; CC(c1nc2cnc(cc2n
    1C(C)C(F)(F)F)Nc3ccnc(n3)N4CCC(C(C4)F)OC
    )O; C[C@H](c1nc2cnc(cc2n1[C@@H](C)C(F)(F
    )F)Nc3ccnc(n3)N4CC[C@@H]([C@@H](C4)F)OC)
    O; CO[CH]1CCN(C[CH]1F)c2nccc(Nc3cc4n([CH
    ](C)C(F)(F)F)c(nc4cn3)[CH](C)O)n2; CO[C@
    H]1CCN(C[C@H]1F)c2nccc(Nc3cc4n([C@@H](C)
    C(F)(F)F)c(nc4cn3)[C@@H](C)O)n2    		 (1R)-1-{6-({2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol
    6097 4ZR
    ZINC000222723890    		 1 C21 H25 F4 N7 O2 InChI=1S/C21H25F4N7O2/c1-
    11(33)19-28-14-9-27-18(8-
    15(14)32(19)12(2)21(23,24
    )25)29-17-4-6-26-20(30-17
    )31-7-5-16(34-3)13(22)10-
    31/h4,6,8-9,11-13,16,33H,
    5,7,10H2,1-3H3,(H,26,27,2
    9,30)/t11-,12+,13+,16-/m1
    /s1;
    BOPSHQJEVUOWPS-LMOYCYGVSA-N    		 CC(c1nc2cnc(cc2n1C(C)C(F)(F)F)Nc3ccnc(n3
    )N4CCC(C(C4)F)OC)O; CO[C@@H]1CCN(C[C@@H]
    1F)c2nccc(Nc3cc4n([C@@H](C)C(F)(F)F)c(nc
    4cn3)[C@@H](C)O)n2; C(F)(C(n1c2c(nc1C(C)
    O)cnc(c2)Nc3ccnc(n3)N4CC(C(CC4)OC)F)C)(F
    )F; C[C@H](c1nc2cnc(cc2n1[C@@H](C)C(F)(F
    )F)Nc3ccnc(n3)N4CC[C@H]([C@H](C4)F)OC)O;
    CO[CH]1CCN(C[CH]1F)c2nccc(Nc3cc4n([CH](
    C)C(F)(F)F)c(nc4cn3)[CH](C)O)n2    		 (1R)-1-{6-({2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol
    6098 4ZS
    CHEMBL4167748    		 1 C26 H30 F N7 O2 S InChI=1S/C26H30FN7O2S/c1-
    16-14-34-23(12-19(16)15-3
    3(2)3)31-24(18-7-8-20(27)
    22(11-18)32-37(4,35)36)25
    (34)21-9-10-28-26(30-21)2
    9-13-17-5-6-17/h7-12,14,1
    7,32H,5-6,13,15H2,1-4H3,(
    H,28,29,30);
    LDISLUXUWYPJIZ-UHFFFAOYSA-N    		 Cc1cn2c(cc1CN(C)C)nc(c2c3ccnc(n3)NCC4CC4
    )c5ccc(c(c5)NS(=O)(=O)C)F; c4(c2n1c(cc(c
    (c1)C)CN(C)C)nc2c3cc(c(cc3)F)NS(=O)(=O)C
    )nc(ncc4)NCC5CC5; CN(C)Cc1cc2nc(c3ccc(F)
    c(N[S](C)(=O)=O)c3)c(n2cc1C)c4ccnc(NCC5C
    C5)n4    		 N-[5-(3-{2-[(cyclopropylmethyl)amino]pyrimidin-4-yl}-7-[(dimethylamino)methyl]-6-methylimidazo[1,2-a]pyridin-2-yl)-2-fluorophenyl]methanesulfonamide
    6099 4ZT
    CHEMBL3798305
    ZINC000117855566    		 1 C15 H23 N3 O3 S InChI=1S/C15H23N3O3S/c1-3
    -21-14(19)13(8-9-22-2)18-
    15(20)17-10-11-4-6-12(16)
    7-5-11/h4-7,13H,3,8-10,16
    H2,1-2H3,(H2,17,18,20)/t1
    3-/m0/s1;
    KLKMGXVYFUKFBN-ZDUSSCGKSA-N    		 CCOC(=O)C(CCSC)NC(=O)NCc1ccc(cc1)N; CCOC
    (=O)[C@H](CCSC)NC(=O)NCc1ccc(cc1)N; CCOC
    (=O)[C@H](CCSC)NC(=O)NCc1ccc(N)cc1; CCOC
    (=O)[CH](CCSC)NC(=O)NCc1ccc(N)cc1; N(C(N
    C(C(=O)OCC)CCSC)=O)Cc1ccc(cc1)N    		 ethyl N-[(4-aminobenzyl)carbamoyl]-L-methioninate
    6100 4ZU
    ZINC000002582710    		 1 C9 H6 Br N O2 InChI=1S/C9H6BrNO2/c10-6-
    2-1-5-3-8(9(12)13)11-7(5)
    4-6/h1-4,11H,(H,12,13);
    SVBVYRYROZWKNJ-UHFFFAOYSA-N    		 c1cc(cc2c1cc([nH]2)C(=O)O)Br; OC(=O)c1[n
    H]c2cc(Br)ccc2c1    		 6-bromanyl-1H-indole-2-carboxylic acid
    6101 4ZV
    CHEMBL2018158
    ZINC000000155656    		 2 C9 H7 N O2 InChI=1S/C9H7NO2/c11-9(12
    )7-1-2-8-6(5-7)3-4-10-8/h
    1-5,10H,(H,11,12);
    IENZCGNHSIMFJE-UHFFFAOYSA-N    		 c1cc2c(cc[nH]2)cc1C(=O)O; OC(=O)c1ccc2[n
    H]ccc2c1    		 1H-indole-5-carboxylic acid
    6102 4ZW
    CHEMBL3798717
    ZINC000076319921    		 2 C14 H17 N3 O2 InChI=1S/C14H17N3O2/c18-1
    3-8-10-7-9(1-2-12(10)17-1
    3)14(19)16-11-3-5-15-6-4-
    11/h1-2,7,11,15H,3-6,8H2,
    (H,16,19)(H,17,18);
    SWMKOYKJOHHEQD-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)NC3CCNCC3)CC(=O)N2; O=C1C
    c2cc(ccc2N1)C(=O)NC3CCNCC3    		 2-oxidanylidene-N-piperidin-4-yl-1,3-dihydroindole-5-carboxamide
    6103 4ZX
    CHEMBL3798468
    ZINC000263621057    		 1 C28 H34 Cl N5 O4 S InChI=1S/C28H34ClN5O4S/c2
    9-25-16-26-19(13-27(35)32
    -26)12-24(25)28(36)31-21-
    14-22-6-7-23(15-21)34(22)
    39(37,38)33-10-8-20(9-11-
    33)30-17-18-4-2-1-3-5-18/
    h1-5,12,16,20-23,30H,6-11
    ,13-15,17H2,(H,31,36)(H,3
    2,35)/t21-,22+,23-;
    SSDPURPCLGSTBN-NUNAXRQHSA-N    		 c1ccc(cc1)CNC2CCN(CC2)S(=O)(=O)N3[C@@H]4
    CC[C@H]3CC(C4)NC(=O)c5cc6c(cc5Cl)NC(=O)C
    6; Clc1cc2NC(=O)Cc2cc1C(=O)N[CH]3C[CH]4C
    C[CH](C3)N4[S](=O)(=O)N5CC[CH](CC5)NCc6c
    cccc6; c1ccc(cc1)CNC2CCN(CC2)S(=O)(=O)N3
    C4CCC3CC(C4)NC(=O)c5cc6c(cc5Cl)NC(=O)C6;
    Clc1cc2NC(=O)Cc2cc1C(=O)N[C@@H]3C[C@@H]
    4CC[C@H](C3)N4[S](=O)(=O)N5CC[C@H](CC5)N
    Cc6ccccc6    		 6-chloranyl-2-oxidanylidene-N-[(1S,5R)-8-[4-[(phenylmethyl)amino]piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide
    6104 4ZY
    CHEMBL148476
    ZINC000000389785    		 3 C7 H10 N2 InChI=1S/C7H10N2/c8-5-6-1
    -3-7(9)4-2-6/h1-4H,5,8-9H
    2;
    BFWYZZPDZZGSLJ-UHFFFAOYSA-N    		 NCc1ccc(N)cc1; c1cc(ccc1CN)N 4-(aminomethyl)aniline
    6105 4ZZ
    CHEMBL3798030
    ZINC000584905105    		 1 C17 H20 N4 O3 InChI=1S/C17H20N4O3/c1-2-
    24-16(22)11-21-17(23)20-9
    -12-4-3-5-13(8-12)14-6-7-
    19-10-15(14)18/h3-8,10H,2
    ,9,11,18H2,1H3,(H2,20,21,
    23);
    BMVIHQIQLWPWDF-UHFFFAOYSA-N    		 CCOC(=O)CNC(=O)NCc1cccc(c1)c2ccncc2N; c2
    (c1c(cncc1)N)cccc(c2)CNC(NCC(=O)OCC)=O    		 ethyl N-{[3-(3-aminopyridin-4-yl)benzyl]carbamoyl}glycinate
    6106 501
    CHEMBL380589
    DB07128
    ZINC000028528950    		 1 C17 H21 Cl N6 InChI=1S/C17H21ClN6/c1-4-
    5-8-19-15-9-12(3)20-17-22
    -16(23-24(15)17)21-14-10-
    13(18)7-6-11(14)2/h6-7,9-
    10,19H,4-5,8H2,1-3H3,(H,2
    1,23);
    ZTYBIJUAAWLJNU-UHFFFAOYSA-N    		 CCCCNc1cc(C)nc2nc(Nc3cc(Cl)ccc3C)nn12; C
    CCCNc1cc(nc2n1nc(n2)Nc3cc(ccc3C)Cl)C; Cl
    c1cc(c(cc1)C)Nc2nc3nc(cc(n3n2)NCCCC)C    		 N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE
    6107 502
    ZINC000584905125    		 1 C11 H16 N4 O3 InChI=1S/C11H16N4O3/c1-2-
    18-10(16)7-15-11(17)14-6-
    8-3-4-13-9(12)5-8/h3-5H,2
    ,6-7H2,1H3,(H2,12,13)(H2,
    14,15,17);
    HBRFEPDAWBTTTH-UHFFFAOYSA-N    		 CCOC(=O)CNC(=O)NCc1ccnc(N)c1; C(NC(NCC(=
    O)OCC)=O)c1ccnc(c1)N; CCOC(=O)CNC(=O)NCc
    1ccnc(c1)N    		 ethyl N-{[(2-aminopyridin-4-yl)methyl]carbamoyl}glycinate
    6108 503 1 C24 H28 F N3 O5 S InChI=1S/C24H28FN3O5S/c1-
    32-23-22(20-15-18(25)7-8-
    21(20)27-23)24(29)33-16-1
    7-9-12-28(13-10-17)14-11-
    26-34(30,31)19-5-3-2-4-6-
    19/h2-8,15,17,26-27H,9-14
    ,16H2,1H3;
    BQXJBDPZMXVCHA-UHFFFAOYSA-N    		 COc1[nH]c2ccc(F)cc2c1C(=O)OCC3CCN(CCN[S]
    (=O)(=O)c4ccccc4)CC3; COc1c(c2cc(ccc2[nH
    ]1)F)C(=O)OCC3CCN(CC3)CCNS(=O)(=O)c4cccc
    c4    		 [1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 5-fluoranyl-2-methoxy-1~{H}-indole-3-carboxylate
    6109 504
    CHEMBL4245242    		 1 C26 H29 N5 O2 S InChI=1S/C26H29N5O2S/c32-
    24(31-26-30-23(17-34-26)2
    2-16-29-25-21(22)7-2-10-2
    8-25)15-19-4-1-6-20(14-19
    )33-13-3-5-18-8-11-27-12-
    9-18/h1-2,4,6-7,10,14,16-
    18,27H,3,5,8-9,11-13,15H2
    ,(H,28,29)(H,30,31,32);
    OKUPZBPYLVKVSU-UHFFFAOYSA-N    		 c1cc(cc(c1)CC(=O)Nc2scc(n2)c3cnc4c3cccn4
    )OCCCC5CCNCC5; c1cc(cc(c1)OCCCC2CCNCC2)C
    C(=O)Nc3nc(cs3)c4c[nH]c5c4cccn5; O=C(Cc1
    cccc(OCCCC2CCNCC2)c1)Nc3scc(n3)c4c[nH]c5
    ncccc45    		 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
    6110 505
    CHEMBL147507
    DB07129
    ZINC000000020257    		 1 C11 H17 N O InChI=1S/C11H17NO/c1-8-5-
    4-6-9(2)11(8)13-7-10(3)12
    /h4-6,10H,7,12H2,1-3H3/t1
    0-/m1/s1;
    VLPIATFUUWWMKC-SNVBAGLBSA-N    		 C[C@@H](N)COc1c(C)cccc1C; C[CH](N)COc1c(
    C)cccc1C; Cc1cccc(c1OCC(C)N)C; Cc1cccc(c
    1OC[C@@H](C)N)C; O(c1c(cccc1C)C)CC(N)C    		 (2R)-1-(2,6-dimethylphenoxy)propan-2-amine
    6111 506
    CHEMBL1923492
    ZINC000073196331    		 1 C21 H15 F2 N3 O4 InChI=1S/C21H15F2N3O4/c22
    -15-3-4-18(30-17-11-14(2-
    1-6-24)10-16(23)12-17)19(
    13-15)29-9-8-26-7-5-20(27
    )25-21(26)28/h1-5,7,10-13
    H,8-9H2,(H,25,27,28)/b2-1
    +;
    USRHSVZSPKDGMT-OWOJBTEDSA-N    		 N#C\C=C\c3cc(Oc2ccc(F)cc2OCCN1C=CC(=O)NC
    1=O)cc(F)c3; c1cc(c(cc1F)OCCN2C=CC(=O)NC
    2=O)Oc3cc(cc(c3)F)C=CC#N; Fc1ccc(Oc2cc(F
    )cc(C=CC#N)c2)c(OCCN3C=CC(=O)NC3=O)c1; F
    c1ccc(Oc2cc(F)cc(\C=C\C#N)c2)c(OCCN3C=CC
    (=O)NC3=O)c1; c1cc(c(cc1F)OCCN2C=CC(=O)N
    C2=O)Oc3cc(cc(c3)F)/C=C/C#N    		 (2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenitrile
    6112 507
    ZINC000033943544    		 1 C19 H20 N4 O2 InChI=1S/C19H20N4O2/c1-13
    (24)14-3-2-4-15(11-14)17-
    12-20-19-6-5-18(22-23(17)
    19)21-16-7-9-25-10-8-16/h
    2-6,11-12,16H,7-10H2,1H3,
    (H,21,22);
    DTUZIVBPPQTBFT-UHFFFAOYSA-N    		 CC(=O)c1cccc(c1)c2cnc3ccc(NC4CCOCC4)nn23
    ; O=C(c1cccc(c1)c2cnc3ccc(nn23)NC4CCOCC4
    )C; CC(=O)c1cccc(c1)c2cnc3n2nc(cc3)NC4CC
    OCC4    		 1-{3-[6-(tetrahydro-2H-pyran-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl}ethanone
    6113 508
    CHEMBL1934292
    ZINC000073220343    		 1 C31 H34 N2 O InChI=1S/C31H34N2O/c34-30
    (28-21-32-22-31(28)18-9-1
    5-24-12-7-8-16-27(24)31)3
    3-19-17-26(23-10-3-1-4-11
    -23)20-29(33)25-13-5-2-6-
    14-25/h1-8,10-14,16,26,28
    -29,32H,9,15,17-22H2/t26-
    ,28+,29+,31+/m1/s1;
    MXPUWFOJTXJTTA-RNWXARPHSA-N    		 c1ccc(cc1)[C@@H]2CCN([C@@H](C2)c3ccccc3)
    C(=O)[C@@H]4CNC[C@]45CCCc6c5cccc6; O=C([
    C@@H]1CNC[C@]12CCCc3ccccc23)N4CC[C@H](C[
    C@H]4c5ccccc5)c6ccccc6; O=C([CH]1CNC[C]1
    2CCCc3ccccc23)N4CC[CH](C[CH]4c5ccccc5)c6
    ccccc6; O=C(N3C(c1ccccc1)CC(c2ccccc2)CC3
    )C6C5(c4ccccc4CCC5)CNC6; c1ccc(cc1)C2CCN
    (C(C2)c3ccccc3)C(=O)C4CNCC45CCCc6c5cccc6    		 (1R,4'S)-3,4-dihydro-2H-spiro[naphthalene-1,3'-pyrrolidin]-4'-yl[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone
    6114 509
    CHEMBL213758
    DB07130
    ZINC000014955077    		 1 C13 H9 Br O5 S InChI=1S/C13H9BrO5S/c14-9
    -10(19-6-8(15)16)12(13(17
    )18)20-11(9)7-4-2-1-3-5-7
    /h1-5H,6H2,(H,15,16)(H,17
    ,18);
    MVDWLRCTJUXCCB-UHFFFAOYSA-N    		 c1ccc(cc1)c2c(c(c(s2)C(=O)O)OCC(=O)O)Br;
    O=C(O)c2sc(c1ccccc1)c(Br)c2OCC(=O)O; OC
    (=O)COc1c(Br)c(sc1C(O)=O)c2ccccc2    		 4-BROMO-3-(CARBOXYMETHOXY)-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID
    6115 50A
    ZINC000098208501    		 2 C5 H10 F O7 P InChI=1S/C5H10FO7P/c6-3-4
    (7)2(13-5(3)8)1-12-14(9,1
    0)11/h2-5,7-8H,1H2,(H2,9,
    10,11)/t2-,3-,4-,5+/m1/s1;
    NOTDWSJIOCLYHZ-AIHAYLRMSA-N    		 FC1C(O)C(OC1O)COP(=O)(O)O; O[CH]1O[CH](C
    O[P](O)(O)=O)[CH](O)[CH]1F; C(C1C(C(C(O1
    )O)F)O)OP(=O)(O)O; C([C@@H]1[C@H]([C@H](
    [C@H](O1)O)F)O)OP(=O)(O)O; O[C@H]1O[C@H]
    (CO[P](O)(O)=O)[C@@H](O)[C@H]1F    		 2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribofuranose;
    Inhibitor CZ-50b arabinosyl-2-fluoro-2-deoxynicotinamide mononucleotide, bound form;
    2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribose;
    2-deoxy-2-fluoro-5-O-phosphono-D-ribose;
    2-deoxy-2-fluoro-5-O-phosphono-ribose
    6116 50B
    CHEMBL3139982
    ZINC000103300076    		 0 C36 H34 N O4 InChI=1S/C36H34NO4/c1-38-
    32-17-16-28-29(15-9-14-27
    (24-10-5-3-6-11-24)25-12-
    7-4-8-13-25)35-30-21-34-3
    3(40-23-41-34)20-26(30)18
    -19-37(35)22-31(28)36(32)
    39-2/h3-8,10-13,16-17,20-
    22,27H,9,14-15,18-19,23H2
    ,1-2H3/q+1;
    GTWMZDSMZWCFBR-UHFFFAOYSA-N    		 COc1ccc2c(CCCC(c3ccccc3)c4ccccc4)c5c6cc7
    OCOc7cc6CC[n+]5cc2c1OC; O1COc2c1cc5c(c2)
    c4c(c3c(c(OC)c(OC)cc3)c[n+]4CC5)CCCC(c6c
    cccc6)c7ccccc7; COc1ccc2c(c1OC)c[n+]3c(c
    2CCCC(c4ccccc4)c5ccccc5)-c6cc7c(cc6CC3)O
    CO7    		 13-diphenylalkyl Berberine
    6117 50C
    ZINC000013483597    		 1 C10 H10 F N3 InChI=1S/C10H10FN3/c1-6-9
    (13-14-10(6)12)7-2-4-8(11
    )5-3-7/h2-5H,1H3,(H3,12,1
    3,14);
    SNBMBGHZPHKNIS-UHFFFAOYSA-N    		 c2c(ccc(c1c(C)c(N)nn1)c2)F; Cc1c(n[nH]c1
    N)c2ccc(cc2)F; Cc1c(N)[nH]nc1c2ccc(F)cc2    		 3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-amine
    6118 50D
    CHEMBL3393333
    ZINC000207101276    		 1 C23 H26 F2 N6 O InChI=1S/C23H26F2N6O/c24-
    23(25)4-8-31(15-23)22-11-
    18(17-2-6-30(7-3-17)19-13
    -32-14-19)10-21(29-22)28-
    20-9-16(12-26)1-5-27-20/h
    1,5,9-11,17,19H,2-4,6-8,1
    3-15H2,(H,27,28,29);
    RHFIAUKMKYHHFA-UHFFFAOYSA-N    		 FC1(F)CCN(C1)c2cc(cc(Nc3cc(ccn3)C#N)n2)C
    4CCN(CC4)C5COC5; c1cnc(cc1C#N)Nc2cc(cc(n
    2)N3CCC(C3)(F)F)C4CCN(CC4)C5COC5    		 2-[[6-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbonitrile
    6119 50E
    CHEMBL3629009
    ZINC000263621115    		 1 C17 H22 F3 N5 InChI=1S/C17H22F3N5/c1-11
    (2)25-14(12-3-6-21-7-4-12
    )10-16(24-25)23-15-9-13(5
    -8-22-15)17(18,19)20/h5,8
    -12,21H,3-4,6-7H2,1-2H3,(
    H,22,23,24);
    VBUUATKGJOATLP-UHFFFAOYSA-N    		 CC(C)n1nc(Nc2cc(ccn2)C(F)(F)F)cc1C3CCNCC
    3; CC(C)n1c(cc(n1)Nc2cc(ccn2)C(F)(F)F)C3
    CCNCC3    		 N-(5-piperidin-4-yl-1-propan-2-yl-pyrazol-3-yl)-4-(trifluoromethyl)pyridin-2-amine
    6120 50F
    CHEMBL3629013
    ZINC000263620468    		 1 C22 H28 N6 O InChI=1S/C22H28N6O/c23-13
    -16-5-8-24-21(11-16)25-22
    -12-20(28(26-22)18-3-1-2-
    4-18)17-6-9-27(10-7-17)19
    -14-29-15-19/h5,8,11-12,1
    7-19H,1-4,6-7,9-10,14-15H
    2,(H,24,25,26);
    GMTAOJMPNXLKJI-UHFFFAOYSA-N    		 N#Cc1ccnc(Nc2cc(C3CCN(CC3)C4COC4)n(n2)C5
    CCCC5)c1; c1cnc(cc1C#N)Nc2cc(n(n2)C3CCCC
    3)C4CCN(CC4)C5COC5    		 2-[[1-cyclopentyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile
    6121 50G 1 C31 H50 N10 O18 InChI=1S/C31H50N10O18/c32
    -31(10-54-7-13-1-39(36-33
    -13)27-16(4-42)19(45)26(5
    2)30(53)59-27,11-55-8-14-
    2-40(37-34-14)28-24(50)22
    (48)20(46)17(5-43)57-28)1
    2-56-9-15-3-41(38-35-15)2
    9-25(51)23(49)21(47)18(6-
    44)58-29/h1-3,16-30,42-53
    H,4-12,32H2/t16?,17-,18-,
    19?,20+,21+,22+,23+,24-,2
    5-,26?,27?,28-,29-,30?/m1
    /s1;
    VLZLQHDSQRKRHA-NBVMFUKPSA-N    		 c1c(nnn1C2C(C(C(C(O2)O)O)O)CO)COCC(COCc3
    cn(nn3)C4C(C(C(C(O4)CO)O)O)O)(COCc5cn(nn
    5)C6C(C(C(C(O6)CO)O)O)O)N; N[C@](COCc1cn
    (nn1)[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C
    @H]2O)(COCc3cn(nn3)[C@@H]4O[C@H](CO)[C@H
    ](O)[C@H](O)[C@H]4O)COCc5cn(nn5)C6OC(O)C
    (O)C(O)C6CO; OC1C(C(OC(O)C1O)n2nnc(c2)CO
    CC(N)(COCc3nnn(c3)C4OC(CO)C(O)C(O)C4O)CO
    Cc5nnn(c5)C6OC(CO)C(O)C(O)C6O)CO; c1c(nn
    n1[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)O
    )O)O)CO)COCC(COCc3cn(nn3)[C@H]4[C@@H]([C
    @H]([C@H]([C@H](O4)CO)O)O)O)(COCc5cn(nn5
    )[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)
    O)O)N; N[C](COCc1cn(nn1)[CH]2O[CH](CO)[C
    H](O)[CH](O)[CH]2O)(COCc3cn(nn3)[CH]4O[C
    H](CO)[CH](O)[CH](O)[CH]4O)COCc5cn(nn5)C
    6OC(O)C(O)C(O)C6CO    		 DENDRON-D1
    6122 50H
    CHEMBL3265005
    ZINC000166117285    		 1 C21 H19 N5 O3 InChI=1S/C21H19N5O3/c1-28
    -17-7-6-15(11-18(17)29-2)
    24-20-21-23-8-9-26(21)12-
    16(25-20)13-4-3-5-14(10-1
    3)19(22)27/h3-12H,1-2H3,(
    H2,22,27)(H,24,25);
    QJHCMTUHZIJSPR-UHFFFAOYSA-N    		 n1c(cn3ccnc3c1Nc2ccc(OC)c(OC)c2)c4cc(C(=
    O)N)ccc4; COc1ccc(cc1OC)Nc2c3nccn3cc(n2)
    c4cccc(c4)C(=O)N; COc1ccc(Nc2nc(cn3ccnc2
    3)c4cccc(c4)C(N)=O)cc1OC    		 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide
    6123 50I
    CHEMBL4213248    		 2 C20 H23 N7 O2 InChI=1S/C20H23N7O2/c21-1
    7-16(19(28)26-20(22)23)24
    -15(14-11-12-7-3-4-8-13(1
    2)29-14)18(25-17)27-9-5-1
    -2-6-10-27/h3-4,7-8,11H,1
    -2,5-6,9-10H2,(H2,21,25)(
    H4,22,23,26,28);
    FSPGYSVEHLETQR-UHFFFAOYSA-N    		 c1ccc2c(c1)cc(o2)c3c(nc(c(n3)C(=O)NC(=N)
    N)N)N4CCCCCC4; NC(=N)NC(=O)c1nc(c2oc3ccc
    cc3c2)c(nc1N)N4CCCCCC4; [H]/N=C(/N)\NC(=
    O)c1c(nc(c(n1)c2cc3ccccc3o2)N4CCCCCC4)N    		 3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-Ncarbamimidoyl-pyrazine-2-carboxamide
    6124 50J
    ZINC000166599744    		 1 C29 H26 N6 O4 InChI=1S/C29H26N6O4/c1-30
    -28(36)18-7-9-21(10-8-18)
    33-29(37)20-6-4-5-19(15-2
    0)23-17-35-14-13-31-27(35
    )26(34-23)32-22-11-12-24(
    38-2)25(16-22)39-3/h4-17H
    ,1-3H3,(H,30,36)(H,32,34)
    (H,33,37);
    OZJUQJCHSOXJDE-UHFFFAOYSA-N    		 CNC(=O)c1ccc(cc1)NC(=O)c2cccc(c2)c3cn4cc
    nc4c(n3)Nc5ccc(c(c5)OC)OC; CNC(=O)c1ccc(
    NC(=O)c2cccc(c2)c3cn4ccnc4c(Nc5ccc(OC)c(
    OC)c5)n3)cc1; CNC(=O)c1ccc(cc1)NC(c2cc(c
    cc2)c5cn3ccnc3c(Nc4ccc(c(c4)OC)OC)n5)=O    		 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}-N-[4-(methylcarbamoyl)phenyl]benzamide
    6125 50K
    CHEMBL3632759
    ZINC000473158220    		 1 C20 H22 N4 O InChI=1S/C20H22N4O/c21-19
    (22)13-7-8-15-14(11-13)12
    -17(23-15)16-5-4-6-18(24-
    16)20(25)9-2-1-3-10-20/h4
    -8,11-12,23,25H,1-3,9-10H
    2,(H3,21,22);
    VXVYXKAPTSJLCT-UHFFFAOYSA-N    		 [H]/N=C(/c1ccc2c(c1)cc([nH]2)c3cccc(n3)C
    4(CCCCC4)O)\N; NC(=N)c1ccc2[nH]c(cc2c1)c
    3cccc(n3)C4(O)CCCCC4; N/C(c4ccc3nc(c2nc(
    C1(CCCCC1)O)ccc2)cc3c4)=N; c1cc(nc(c1)C2
    (CCCCC2)O)c3cc4cc(ccc4[nH]3)C(=N)N    		 2-[6-(1-hydroxycyclohexyl)pyridin-2-yl]-1H-indole-5-carboximidamide
    6126 50L 0 C10 H14 N5 O8 P InChI=1S/C10H14N5O8P/c11-
    8-12-9-14(1-2-15(9)10(18)
    13-8)7-6(17)5(16)4(23-7)3
    -22-24(19,20)21/h1-2,4-7,
    16-17H,3H2,(H2,11,13,18)(
    H2,19,20,21)/t4-,5-,6-,7-
    /m1/s1;
    PHYKWIBWRMBPJM-DBRKOABJSA-N    		 C1=CN2C(=NC(=NC2=O)N)N1C3C(C(C(O3)COP(=O
    )(O)O)O)O; C1=CN2C(=NC(=NC2=O)N)N1[C@H]3
    [C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O;
    O=P(O)(O)OCC1OC(N2C=CN3C(=O)N=C(N)N=C32)
    C(O)C1O; NC1=NC(=O)N2C=CN([C@@H]3O[C@H](
    CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C2=N1; NC
    1=NC(=O)N2C=CN([CH]3O[CH](CO[P](O)(O)=O)
    [CH](O)[CH]3O)C2=N1    		 (5S)-2-amino-8-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a][1,3,5]triazin-4(8H)-one
    6127 50M
    CHEMBL1276314
    ZINC000003943078    		 1 C17 H18 N4 O6 InChI=1S/C17H18N4O6/c1-8-
    7-20-12-4-3-11(21(25)26)5
    -10(12)6-17(13(20)9(2)27-
    8)14(22)18-16(24)19-15(17
    )23/h3-5,8-9,13H,6-7H2,1-
    2H3,(H2,18,19,22,23,24)/t
    8-,9+,13-/m1/s1;
    DJZPHYIXNUOVJU-VYUIOLGVSA-N    		 C[CH]1CN2[CH]([CH](C)O1)[C]3(Cc4cc(ccc24
    )[N+]([O-])=O)C(=NC(=O)NC3=O)O; C[C@@H]1
    CN2[C@H]([C@H](C)O1)[C@]3(Cc4cc(ccc24)[N
    +]([O-])=O)C(=NC(=O)NC3=O)O; CC1CN2c3ccc
    (cc3CC4(C2C(O1)C)C(=O)NC(=O)N=C4O)[N+](=
    O)[O-]; C[C@@H]1CN2c3ccc(cc3C[C@]4([C@H]
    2[C@@H](O1)C)C(=O)NC(=O)N=C4O)[N+](=O)[O
    -]; C32C4(Cc1cc(ccc1N2CC(OC3C)C)[N+]([O-
    ])=O)C(NC(=O)N=C4O)=O    		 (2R,4S,4aS,5R)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione
    6128 50N
    ZINC000263620790    		 0 C10 H14 N3 O10 P InChI=1S/C10H14N3O10P/c11
    -9-4(13(17)18)1-3(10(16)1
    2-9)8-7(15)6(14)5(23-8)2-
    22-24(19,20)21/h1,5-8,14-
    15H,2H2,(H3,11,12,16)(H2,
    19,20,21)/t5-,6-,7-,8+/m1
    /s1;
    NFRHBMAHQZOVIK-XUTVFYLZSA-N    		 P(O)(OCC1OC(C(C1O)O)c2c(O)nc(c(c2)[N+]([
    O-])=O)N)(O)=O; c1c(c(nc(c1[N+](=O)[O-])
    N)O)C2C(C(C(O2)COP(=O)(O)O)O)O; Nc1nc(O)
    c(cc1[N+]([O-])=O)[CH]2O[CH](CO[P](O)(O)
    =O)[CH](O)[CH]2O; c1c(c(nc(c1[N+](=O)[O-
    ])N)O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=
    O)(O)O)O)O; Nc1nc(O)c(cc1[N+]([O-])=O)[C
    @@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]
    2O    		 (1S)-1-(6-amino-2-hydroxy-5-nitropyridin-3-yl)-1,4-anhydro-5-O-phosphono-D-ribitol
    6129 50O
    CHEMBL3622127
    ZINC000263620413    		 2 C20 H26 N6 O3 InChI=1S/C20H26N6O3/c1-21
    -18-16-17(24(2)10-22-16)1
    4-7-15(25(19(14)23-18)8-1
    3(28)9-27)20(29)26(11-3-4
    -11)12-5-6-12/h7,10-13,27
    -28H,3-6,8-9H2,1-2H3,(H,2
    1,23)/t13-/m0/s1;
    FHJUPPRBBPCLDY-ZDUSSCGKSA-N    		 CNc1nc2n(C[CH](O)CO)c(cc2c3n(C)cnc13)C(=
    O)N(C4CC4)C5CC5; CNc1c2c(c3cc(n(c3n1)CC(
    CO)O)C(=O)N(C4CC4)C5CC5)n(cn2)C; CNc1nc2
    n(C[C@H](O)CO)c(cc2c3n(C)cnc13)C(=O)N(C4
    CC4)C5CC5; C(N(C1CC1)C2CC2)(c3n(c5c(c3)c
    4c(ncn4C)c(n5)NC)CC(CO)O)=O; CNc1c2c(c3c
    c(n(c3n1)C[C@@H](CO)O)C(=O)N(C4CC4)C5CC5
    )n(cn2)C    		 N,N-dicyclopropyl-6-[(2S)-2,3-dihydroxypropyl]-1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
    6130 50P
    CHEMBL4454253
    ZINC000328578212    		 1 C16 H14 N4 O InChI=1S/C16H14N4O/c1-10(
    2)13-14(11-6-4-3-5-7-11)1
    9-15-12(8-17)9-18-20(15)1
    6(13)21/h3-7,9-10,19H,1-2
    H3;
    DHXKRMSKXLDZGY-UHFFFAOYSA-N    		 C2(C(C)C)=C(c1ccccc1)Nc3n(C2=O)ncc3C#N;
    CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3ccccc3; CC
    (C)C1=C(Nc2n(ncc2C#N)C1=O)c3ccccc3    		 7-oxo-5-phenyl-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
    6131 50Q
    CHEMBL2443027
    ZINC000095920684    		 1 C12 H8 Cl2 O3 InChI=1S/C12H8Cl2O3/c13-1
    1-2-1-9(6-12(11)14)17-10-
    4-7(15)3-8(16)5-10/h1-6,1
    5-16H;
    MACRIRNSUBEWEK-UHFFFAOYSA-N    		 Clc2ccc(Oc1cc(O)cc(O)c1)cc2Cl; c1cc(c(cc
    1Oc2cc(cc(c2)O)O)Cl)Cl; Oc1cc(O)cc(Oc2cc
    c(Cl)c(Cl)c2)c1    		 5-(3,4-dichloro-phenoxy)-benzene-1,3-diol
    6132 50R
    CHEMBL3806024
    ZINC000036418086    		 1 C15 H11 I N2 O2 S InChI=1S/C15H11IN2O2S/c1-
    17-15(19)13-6-11-12(7-18-
    8-14(11)21-13)20-10-4-2-9
    (16)3-5-10/h2-8H,1H3,(H,1
    7,19);
    QHMOZKVAGIEXJR-UHFFFAOYSA-N    		 CNC(=O)c1sc2cncc(Oc3ccc(I)cc3)c2c1; CNC(
    =O)c1cc2c(cncc2s1)Oc3ccc(cc3)I; c1(C(NC)
    =O)sc2cncc(c2c1)Oc3ccc(cc3)I    		 4-(4-iodophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide
    6133 50T 2 C10 H17 N5 O11 P V InChI=1S/C10H14N5O7P.4H2O
    .V/c11-8-5-9(13-2-12-8)15
    (3-14-5)10-7(17)6(16)4(22
    -10)1-21-23(18,19)20;;;;;
    /h2-4,6-7,10,16-17H,1H2,(
    H2,11,12,13)(H2,18,19,20)
    ;4*1H2;/q;;;;;+5/p-5/t4-,
    6-,7-,10-;;;;;/m1...../s1;
    GRUHEBDEJPYXQQ-AZGWGOJFSA-I    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    [V](O)(O)(O)O)O)O)N; Nc1ncnc2n(cnc12)[C@
    @H]3O[C@H](CO[P](O)(=O)O[V](O)(O)(O)O)[C
    @@H](O)[C@H]3O; Nc1ncnc2n(cnc12)[CH]3O[C
    H](CO[P](O)(=O)O[V](O)(O)(O)O)[CH](O)[CH
    ]3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@
    H]([C@H](O3)COP(=O)(O)O[V](O)(O)(O)O)O)O
    )N; O=P(O[V](O)(O)(O)O)(O)OCC3OC(n2cnc1c
    (ncnc12)N)C(O)C3O    		 ADENOSINE-5'-PHOSPHOVANADATE
    6134 50U
    CHEMBL1198138
    DB07131
    ZINC000039018741    		 2 C22 H32 N4 O2 InChI=1S/C22H32N4O2/c23-2
    1(24)18-11-8-17(9-12-18)1
    5-25-22(28)19-7-4-14-26(1
    9)20(27)13-10-16-5-2-1-3-
    6-16/h8-9,11-12,16,19H,1-
    7,10,13-15H2,(H3,23,24)(H
    ,25,28)/t19-/m0/s1;
    DOTBZTLJSXFKCP-IBGZPJMESA-N    		 NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CCC3CC
    CCC3)cc1; [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@
    H]2CCCN2C(=O)CCC3CCCCC3)\N; NC(=N)c1ccc(
    CNC(=O)[C@@H]2CCCN2C(=O)CCC3CCCCC3)cc1;
    c1cc(ccc1CNC(=O)C2CCCN2C(=O)CCC3CCCCC3)C
    (=N)N; O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(
    =O)CCC2CCCCC2)CCC3    		 (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide
    6135 50V
    CHEMBL3545215
    DB12591
    ZINC000100468481    		 2 C23 H28 N8 O InChI=1S/C23H28N8O/c1-5-3
    0-17(23(32)31(14-6-7-14)1
    5-8-9-15)11-16-20-19(24-1
    2-28(20)3)21(26-22(16)30)
    25-18-10-13(2)29(4)27-18/
    h10-12,14-15H,5-9H2,1-4H3
    ,(H,25,26,27);
    JCINBYQJBYJGDM-UHFFFAOYSA-N    		 n1(c4c(cc1C(=O)N(C2CC2)C3CC3)c6c(c(n4)Nc
    5cc(C)n(C)n5)ncn6C)CC; CCn1c(cc2c1nc(Nc3
    cc(C)n(C)n3)c4ncn(C)c24)C(=O)N(C5CC5)C6C
    C6; CCn1c(cc2c1nc(c3c2n(cn3)C)Nc4cc(n(n4
    )C)C)C(=O)N(C5CC5)C6CC6    		 N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
    6136 50W
    CHEMBL3622137
    ZINC000169063813    		 2 C23 H27 N7 O S InChI=1S/C23H27N7OS/c1-5-
    29-17(22(31)30(14-6-7-14)
    15-8-9-15)10-16-19-18(24-
    11-28(19)4)20(26-21(16)29
    )27-23-25-12(2)13(3)32-23
    /h10-11,14-15H,5-9H2,1-4H
    3,(H,25,26,27);
    IHSTUTBJVPZZHZ-UHFFFAOYSA-N    		 CCn1c(cc2c1nc(c3c2n(cn3)C)Nc4nc(c(s4)C)C
    )C(=O)N(C5CC5)C6CC6; C(c4n(CC)c1c(c3c(c(
    n1)Nc2sc(c(n2)C)C)ncn3C)c4)(=O)N(C5CC5)C
    6CC6; CCn1c(cc2c1nc(Nc3sc(C)c(C)n3)c4ncn
    (C)c24)C(=O)N(C5CC5)C6CC6    		 N,N-dicyclopropyl-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
    6137 50X
    CHEMBL1230339
    ZINC000058639042    		 2 C28 H26 Cl F3 N4 O4 S InChI=1S/C28H26ClF3N4O4S/
    c29-17-6-3-5-16(13-17)21-
    9-4-12-35(21)26(40)24(38)
    23(37)25(39)33-14-18-10-1
    1-19(41-18)15-36-22-8-2-1
    -7-20(22)34-27(36)28(30,3
    1)32/h1-3,5-8,10-11,13,21
    ,23-24,37-38H,4,9,12,14-1
    5H2,(H,33,39)/t21-,23-,24
    -/m1/s1;
    JSNHRUZOJTYCCL-GMKZXUHWSA-N    		 O[CH]([CH](O)C(=O)N1CCC[CH]1c2cccc(Cl)c2
    )C(=O)NCc3sc(Cn4c5ccccc5nc4C(F)(F)F)cc3;
    O[C@H]([C@@H](O)C(=O)N1CCC[C@@H]1c2cccc
    (Cl)c2)C(=O)NCc3sc(Cn4c5ccccc5nc4C(F)(F)
    F)cc3; c1ccc2c(c1)nc(n2Cc3ccc(s3)CNC(=O)
    C(C(C(=O)N4CCCC4c5cccc(c5)Cl)O)O)C(F)(F)
    F; c1ccc2c(c1)nc(n2Cc3ccc(s3)CNC(=O)[C@@
    H]([C@H](C(=O)N4CCC[C@@H]4c5cccc(c5)Cl)O
    )O)C(F)(F)F    		 (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(5-{[2-(trifluoromethyl)-1H-benzimidazol-1-yl]methyl}thiophen-2-yl)methyl]butanamide
    6138 50Y
    CHEMBL3622131
    ZINC000263620697    		 2 C22 H30 N6 O2 InChI=1S/C22H30N6O2/c1-4-
    27-17(22(29)28(14-6-7-14)
    15-8-9-15)12-16-19-18(24-
    13-26(19)2)20(25-21(16)27
    )23-10-5-11-30-3/h12-15H,
    4-11H2,1-3H3,(H,23,25);
    LGLQLJMRIVMMGZ-UHFFFAOYSA-N    		 CCn1c(cc2c1nc(c3c2n(cn3)C)NCCCOC)C(=O)N(
    C4CC4)C5CC5; CCn5c1c(c2c(c(n1)NCCCOC)ncn
    2C)cc5C(=O)N(C3CC3)C4CC4; CCn1c(cc2c1nc(
    NCCCOC)c3ncn(C)c23)C(=O)N(C4CC4)C5CC5    		 N,N-dicyclopropyl-6-ethyl-4-[(3-methoxypropyl)amino]-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
    6139 50Z
    CHEMBL2377857
    ZINC000095920618    		 1 C12 H12 N4 O S InChI=1S/C12H12N4OS/c1-2-
    6-15-12-16-11(13)10(18-12
    )9(17)8-5-3-4-7-14-8/h2-5
    ,7H,1,6,13H2,(H,15,16);
    UJHTWFHWKSDNFF-UHFFFAOYSA-N    		 C=CCNc1nc(c(s1)C(=O)c2ccccn2)N; Nc1nc(NC
    C=C)sc1C(=O)c2ccccn2; O=C(c1sc(nc1N)NC\C
    =C)c2ncccc2    		 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-2-yl)methanone
    6140 510
    ZINC000263621079    		 1 C12 H22 N2 O12 S2 InChI=1S/C12H22N2O12S2/c1
    -24-11(19)6-2-5(26-28(13,
    22)23)3-14(6)27(20,21)12-
    10(18)9(17)8(16)7(4-15)25
    -12/h5-10,12,15-18H,2-4H2
    ,1H3,(H2,13,22,23)/t5-,6+
    ,7+,8-,9-,10-,12+/m1/s1;
    UAWWGJXMKLHLED-ROERLBIISA-N    		 COC(=O)[C@@H]1C[C@H](CN1[S](=O)(=O)[C@@H
    ]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)O
    [S](N)(=O)=O; COC(=O)[CH]1C[CH](CN1[S](=
    O)(=O)[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
    )O[S](N)(=O)=O; COC(=O)C1CC(CN1S(=O)(=O)
    C2C(C(C(C(O2)CO)O)O)O)OS(=O)(=O)N; COC(=
    O)[C@@H]1C[C@H](CN1S(=O)(=O)[C@H]2[C@@H]
    ([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)OS(=O)
    (=O)N    		 methyl (2S,4R)-1-[(2S,3R,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfonyl-4-sulfamoyloxy-pyrrolidine-2-carbox ylate
    6141 511
    CHEMBL503179
    ZINC000004298622    		 4 C18 H14 Cl N O4 InChI=1S/C18H14ClNO4/c1-2
    4-14-6-7-16-15(9-14)12(8-
    17(21)22)10-20(16)18(23)1
    1-2-4-13(19)5-3-11/h2-7,9
    -10H,8H2,1H3,(H,21,22);
    DHEMTWWLRLOBKI-UHFFFAOYSA-N    		 COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c3ccc(Cl)
    cc3; COc1ccc2c(c1)c(cn2C(=O)c3ccc(cc3)Cl
    )CC(=O)O; Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc
    2c(c3)CC(=O)O    		 [1-(4-chlorobenzoyl)-5-methoxy-1H-indol-3-yl]acetic acid;
    2'-desmethyl-indomethacin
    6142 512
    CHEMBL212296
    ZINC000014955056    		 1 C7 H5 Br O5 S InChI=1S/C7H5BrO5S/c8-3-2
    -14-6(7(11)12)5(3)13-1-4(
    9)10/h2H,1H2,(H,9,10)(H,1
    1,12);
    VDPVVSMGWNMCBP-UHFFFAOYSA-N    		 c1c(c(c(s1)C(=O)O)OCC(=O)O)Br; Brc1c(OCC
    (=O)O)c(sc1)C(=O)O; OC(=O)COc1c(Br)csc1C
    (O)=O    		 4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID
    6143 513
    CHEMBL3358196
    ZINC000005177616    		 1 C9 H8 Br N S InChI=1S/C9H8BrNS/c10-7-1
    -2-9-8(3-7)6(4-11)5-12-9/
    h1-3,5H,4,11H2;
    DVYWOASQESEKEC-UHFFFAOYSA-N    		 Brc2cc1c(scc1CN)cc2; NCc1csc2ccc(Br)cc12
    ; c1cc2c(cc1Br)c(cs2)CN    		 1-(5-BROMO-1-BENZOTHIOPHEN-3-YL)METHANAMINE;
    FRAGMENT CC33513
    6144 514
    ZINC000033295964    		 2 C14 H11 N4 O2 InChI=1S/C14H11N4O2/c1-9(
    19)18-7-11-12(8-18)16-17-
    13(11)15-14(20)10-5-3-2-4
    -6-10/h2-7H,8H2,1H3/q+1/b
    15-13+;
    SWJVFMCHEFMLDD-FYWRMAATSA-N    		 CC(=O)[N+]1=CC\2=C(C1)N=N/C2=N/C(=O)c3cc
    ccc3; O=C([N+]3=CC=2C(=N/C(=O)c1ccccc1)\
    N=NC=2C3)C; CC(=O)[N+]1=CC2=C(C1)N=NC2=N
    C(=O)c3ccccc3    		 (3Z)-5-ACETYL-3-(BENZOYLIMINO)-3,6-DIHYDROPYRROLO[3,4-C]PYRAZOL-5-IUM
    6145 515
    CHEMBL1230341
    ZINC000024633064    		 1 C40 H37 N3 O10 InChI=1S/C40H37N3O10/c1-2
    4(44)42-32(36(45)41-19-9-
    2-10-20-53-35-23-26-12-4-
    3-11-25(26)21-31(35)39(49
    )50)22-27-17-18-34(29-14-
    6-5-13-28(27)29)43(37(46)
    40(51)52)33-16-8-7-15-30(
    33)38(47)48/h3-8,11-18,21
    ,23,32H,2,9-10,19-20,22H2
    ,1H3,(H,41,45)(H,42,44)(H
    ,47,48)(H,49,50)(H,51,52)
    /t32-/m0/s1;
    URRKGBLRIVECAH-YTTGMZPUSA-N    		 CC(=O)N[CH](Cc1ccc(N(C(=O)C(O)=O)c2ccccc
    2C(O)=O)c3ccccc13)C(=O)NCCCCCOc4cc5ccccc
    5cc4C(O)=O; CC(=O)N[C@@H](Cc1ccc(N(C(=O)
    C(O)=O)c2ccccc2C(O)=O)c3ccccc13)C(=O)NCC
    CCCOc4cc5ccccc5cc4C(O)=O; O=C(O)c1ccccc1
    N(C(=O)C(=O)O)c3c2c(cccc2)c(cc3)CC(NC(=O
    )C)C(=O)NCCCCCOc5c(cc4c(cccc4)c5)C(=O)O;
    CC(=O)N[C@@H](Cc1ccc(c2c1cccc2)N(c3cccc
    c3C(=O)O)C(=O)C(=O)O)C(=O)NCCCCCOc4cc5cc
    ccc5cc4C(=O)O; CC(=O)NC(Cc1ccc(c2c1cccc2
    )N(c3ccccc3C(=O)O)C(=O)C(=O)O)C(=O)NCCCC
    COc4cc5ccccc5cc4C(=O)O    		 3-({5-[(N-ACETYL-3-{4-[(CARBOXYCARBONYL)(2-CARBOXYPHENYL)AMINO]-1-NAPHTHYL}-L-ALANYL)AMINO]PENTYL}OXY)-2-NAPHTHOIC ACID;
    COMPOUND 23
    6146 516
    CHEMBL1091044
    ZINC000049072313    		 2 C29 H36 N4 O2 S InChI=1S/C29H36N4O2S/c1-1
    9(30-2)27(34)32-26(21-11-
    4-3-5-12-21)29(35)33-17-9
    -16-25(33)28-31-24(18-36-
    28)23-15-8-13-20-10-6-7-1
    4-22(20)23/h6-8,10,13-15,
    18-19,21,25-26,30H,3-5,9,
    11-12,16-17H2,1-2H3,(H,32
    ,34)/t19-,25-,26-/m0/s1;
    OWHXKYSKEROHGU-CNVLFFCLSA-N    		 CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2CCC[
    CH]2c3scc(n3)c4cccc5ccccc45; C[C@@H](C(=
    O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3nc(
    cs3)c4cccc5c4cccc5)NC; CN[C@@H](C)C(=O)N
    [C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3scc(n3
    )c4cccc5ccccc45; O=C(NC(C(=O)N1CCCC1c2nc
    (cs2)c4c3ccccc3ccc4)C5CCCCC5)C(NC)C; CC(
    C(=O)NC(C1CCCCC1)C(=O)N2CCCC2c3nc(cs3)c4
    cccc5c4cccc5)NC    		 N-{(1S)-1-cyclohexyl-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-N~2~-methyl-L-alaninamide
    6147 517
    DB07132
    ZINC000016052364    		 1 C15 H14 N4 O2 InChI=1S/C15H14N4O2/c1-8(
    11-3-2-6-17-11)13-10-7-9(
    18-15(16)21)4-5-12(10)19-
    14(13)20/h2-8,17H,1H3,(H3
    ,16,18,21)/t8-/m0/s1;
    KJDBLWKTHMHALD-QMMMGPOBSA-N    		 CC(c1ccc[nH]1)C2=C3C=C(C=CC3=NC2=O)NC(=O
    )N; C[CH](c1[nH]ccc1)C2=C3C=C(NC(N)=O)C=
    CC3=NC2=O; O=C(N)NC3=CC=1C(=NC(=O)C=1C(c
    2cccn2)C)C=C3; C[C@@H](c1[nH]ccc1)C2=C3C
    =C(NC(N)=O)C=CC3=NC2=O    		 1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA
    6148 518
    CHEMBL576431
    ZINC000039299564    		 1 C29 H29 N3 O5 InChI=1S/C29H29N3O5/c1-30
    -29(35)26(19-7-3-2-4-8-19
    )32-27(33)24-16-15-23(36-
    24)18-11-13-21(14-12-18)3
    1-28(34)25-17-20-9-5-6-10
    -22(20)37-25/h5-6,9-17,19
    ,26H,2-4,7-8H2,1H3,(H,30,
    35)(H,31,34)(H,32,33)/t26
    -/m0/s1;
    JFDVHGPZDKQUGQ-SANMLTNESA-N    		 CNC(=O)[CH](NC(=O)c1oc(cc1)c2ccc(NC(=O)c
    3oc4ccccc4c3)cc2)C5CCCCC5; CNC(=O)[C@@H]
    (NC(=O)c1oc(cc1)c2ccc(NC(=O)c3oc4ccccc4c
    3)cc2)C5CCCCC5; CNC(=O)[C@H](C1CCCCC1)NC
    (=O)c2ccc(o2)c3ccc(cc3)NC(=O)c4cc5ccccc5
    o4; O=C(c4oc(c3ccc(NC(=O)c1oc2ccccc2c1)c
    c3)cc4)NC(C(=O)NC)C5CCCCC5; CNC(=O)C(C1C
    CCCC1)NC(=O)c2ccc(o2)c3ccc(cc3)NC(=O)c4c
    c5ccccc5o4    		 N-[4-(5-{[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl}furan-2-yl)phenyl]-1-benzofuran-2-carboxamide
    6149 519
    CHEMBL3577868    		 1 C20 H30 N6 O2 InChI=1S/C20H30N6O2/c1-12
    (2)22-20(28)24-16-8-6-15(
    7-9-16)23-19-21-11-14-5-1
    0-17(27)26(13(3)4)18(14)2
    5-19/h5,10-13,15-16H,6-9H
    2,1-4H3,(H,21,23,25)(H2,2
    2,24,28)/t15-,16-;
    FJVVBMGXZMJPOI-WKILWMFISA-N    		 CC(C)NC(=O)N[CH]1CC[CH](CC1)Nc2ncc3C=CC(
    =O)N(C(C)C)c3n2; CC(C)NC(=O)N[C@@H]1CC[C
    @H](CC1)Nc2ncc3C=CC(=O)N(C(C)C)c3n2; CC(
    C)NC(=O)NC1CCC(CC1)Nc2nc3c(cn2)C=CC(=O)N
    3C(C)C; CC(C)NC(=O)NC1CCC(CC1)Nc2ncc3c(n
    2)N(C(=O)C=C3)C(C)C    		 1-(trans-4-{[7-oxo-8-(propan-2-yl)-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}cyclohexyl)-3-propan-2-ylurea
    6150 51A
    CHEMBL4856470    		 1 C21 H17 F N6 O2 InChI=1S/C21H17FN6O2/c22-
    16-6-7-18-14(8-9-30-18)15
    (16)10-23-21-24-11-17(19-
    27-25-12-28(19)21)26-20(2
    9)13-4-2-1-3-5-13/h1-7,11
    -12H,8-10H2,(H,23,24)(H,2
    6,29);
    HNOVSELXQVAOAN-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)Nc2cnc(n3c2nnc3)NCc4c(ccc
    5c4CCO5)F; Fc1ccc2OCCc2c1CNc3ncc(NC(=O)c
    4ccccc4)c5nncn35    		 N-[5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
    6151 51B
    ZINC000019592386    		 0 C19 H22 N6 O S InChI=1S/C19H22N6OS/c1-20
    -19-21-9-13(10-22-19)11-2
    5-6-2-4-14(12-25)18-23-15
    (8-17(26)24-18)16-5-3-7-2
    7-16/h3,5,7-10,14H,2,4,6,
    11-12H2,1H3,(H,20,21,22)(
    H,23,24,26)/t14-/m0/s1;
    ZSXCVAIJFUEGJR-AWEZNQCLSA-N    		 CNc1ncc(cn1)CN1CCCC(C1)c1nc(O)cc(n1)c1cc
    cs1; CNc1ncc(cn1)CN2CCC[C@@H](C2)c3nc(cc
    (n3)O)c4cccs4; CNc1ncc(CN2CCC[CH](C2)c3n
    c(O)cc(n3)c4sccc4)cn1; CNc1ncc(cn1)CN2CC
    CC(C2)c3nc(cc(n3)O)c4cccs4; CNc1ncc(CN2C
    CC[C@@H](C2)c3nc(O)cc(n3)c4sccc4)cn1    		 (6M)-2-[(3S)-1-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidin-3-yl]-6-(thiophen-2-yl)pyrimidin-4-ol
    6152 51C
    ZINC000584905171    		 2 C14 H28 O6 InChI=1S/C14H28O6/c1-2-3-
    4-5-6-7-19-11-9-20-10(8-1
    5)12(16)14(18)13(11)17/h1
    0-18H,2-9H2,1H3/t10-,11+,
    12-,13-,14+/m1/s1;
    WXAPBESCSQWOGD-ITGHMWBKSA-N    		 CCCCCCCO[C@H]1CO[C@@H]([C@H]([C@@H]([C@@
    H]1O)O)O)CO; CCCCCCCO[CH]1CO[CH](CO)[CH]
    (O)[CH](O)[CH]1O; CCCCCCCOC1COC(C(C(C1O)
    O)O)CO; CCCCCCCO[C@H]1CO[C@H](CO)[C@@H](
    O)[C@H](O)[C@@H]1O; OC1C(OCC(C(O)C1O)OCC
    CCCCC)CO    		 (6R)-1,6-anhydro-2-O-heptyl-6-(hydroxymethyl)-D-galactitol
    6153 51D
    CHEMBL3603915
    ZINC000219247130    		 1 C14 H7 Cl F N5 InChI=1S/C14H7ClFN5/c15-1
    1-5-9(7-17)4-10(14(11)16)
    12-6-13(19-8-18-12)21-3-1
    -2-20-21/h1-6,8H;
    UPDNOLJVPHHECL-UHFFFAOYSA-N    		 c1cnn(c1)c2cc(ncn2)c3cc(cc(c3F)Cl)C#N; F
    c1c(Cl)cc(cc1c2cc(ncn2)n3cccn3)C#N; c1(c
    (cc(cc1Cl)C#N)c2ncnc(c2)n3cccn3)F    		 3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile
    6154 51E
    CHEMBL3603923
    ZINC000220897715    		 1 C16 H8 Cl F N4 InChI=1S/C16H8ClFN4/c17-1
    2-4-10(7-19)3-11(5-12)15-
    6-16(22-9-21-15)14-2-1-13
    (18)8-20-14/h1-6,8-9H;
    FQAXDSVNYVVQSE-UHFFFAOYSA-N    		 c1c(cc(cc1Cl)C#N)c2ncnc(c2)c3ccc(cn3)F;
    c1cc(ncc1F)c2cc(ncn2)c3cc(cc(c3)Cl)C#N;
    Fc1ccc(nc1)c2cc(ncn2)c3cc(Cl)cc(c3)C#N    		 3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile
    6155 51F
    ZINC000005836878    		 8 C6 H10 N2 O InChI=1S/C6H10N2O/c1-6-7-
    2-3-8(6)4-5-9/h2-3,9H,4-5
    H2,1H3;
    JJWKKSUCSNDHNJ-UHFFFAOYSA-N    		 Cc1nccn1CCO; OCCn1c(ncc1)C 2-(2-methyl-1H-imidazol-1-yl)ethanol
    6156 51G
    CHEMBL463809
    ZINC000008143541    		 12 C21 H43 N5 O7 InChI=1S/C21H43N5O7/c1-9(
    25-3)13-6-5-10(22)19(31-1
    3)32-16-11(23)7-12(24)17(
    14(16)27)33-20-15(28)18(2
    6-4)21(2,29)8-30-20/h9-20
    ,25-29H,5-8,22-24H2,1-4H3
    /t9-,10-,11+,12-,13+,14+,
    15-,16-,17+,18-,19-,20-,2
    1+/m1/s1;
    CEAZRRDELHUEMR-CAMVTXANSA-N    		 OC1C(NC)C(C)(O)COC1OC2C(CC(N)C(C2O)OC3OC
    (CCC3N)C(NC)C)N; CC(C1CCC(C(O1)OC2C(CC(C
    (C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC; CN
    [CH](C)[CH]1CC[CH](N)[CH](O1)O[CH]2[CH](
    N)C[CH](N)[CH](O[CH]3OC[C](C)(O)[CH](NC)
    [CH]3O)[CH]2O; C[C@H]([C@@H]1CC[C@H]([C@
    H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2
    O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC
    )O)N)N)N)NC; CN[C@H](C)[C@@H]1CC[C@@H](N
    )[C@H](O1)O[C@@H]2[C@@H](N)C[C@@H](N)[C@
    H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[
    C@H]2O    		 gentamicin C1;
    (1S,2S,3R,4S,6R)-4,6-diamino-3-({(2R,3R,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]tetrahydro-2H-pyran-2-yl}oxy)-2-hydrox ycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside
    6157 51H
    ZINC000584905154    		 1 C28 H49 N10 O15 P InChI=1S/C28H49N10O15P/c2
    9-3-12-11(40)2-10(32)27(4
    9-12)51-21-8(30)1-9(31)22
    (20(21)44)52-28-23(15(33)
    17(41)13(4-39)50-28)53-54
    (45,46)47-5-14-18(42)19(4
    3)26(48-14)38-7-37-16-24(
    34)35-6-36-25(16)38/h6-15
    ,17-23,26-28,39-44H,1-5,2
    9-33H2,(H,45,46)(H2,34,35
    ,36)/t8-,9+,10+,11-,12+,1
    3+,14+,15-,17+,18+,19+,20
    -,21+,22-,23+,26+,27+,28+
    /m0/s1;
    RHQLHNATZATWNZ-XMUWNKPOSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)O[C@@H]4[C@H]([C@@H]([C
    @H](O[C@@H]4O[C@H]5[C@@H](C[C@@H]([C@H](
    [C@@H]5O)O[C@@H]6[C@@H](C[C@@H]([C@H](O6
    )CN)O)N)N)N)CO)O)N)O)O)N; NC[CH]1O[CH](O
    [CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH](CO)
    [CH](O)[CH](N)[CH]3O[P](O)(=O)OC[CH]4O[C
    H]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH]2O
    )[CH](N)C[CH]1O; c1nc(c2c(n1)n(cn2)C3C(C
    (C(O3)COP(=O)(O)OC4C(C(C(OC4OC5C(CC(C(C5
    O)OC6C(CC(C(O6)CN)O)N)N)N)CO)O)N)O)O)N;
    O=P(OC1C(N)C(O)C(CO)OC1OC2C(CC(N)C(C2O)O
    C3OC(C(CC3N)O)CN)N)(O)OCC4C(O)C(C(O4)n5c
    nc6c5ncnc6N)O; NC[C@H]1O[C@H](O[C@@H]2[C
    @@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)
    [C@@H](O)[C@H](N)[C@H]3O[P](O)(=O)OC[C@H
    ]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc
    56)[C@H]2O)[C@H](N)C[C@@H]1O    		 'adenylyl-2"-tobramycin';
    (2S,3R,4S,5S,6R)-4-amino-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxytetrahydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (S)-phosphate (non-preferred name)
    6158 51I 2 C14 H16 N2 O2 S InChI=1S/C14H16N2O2S/c1-2
    -3-9-4-6-10(7-5-9)8-11-12
    (13(17)18)16-14(15)19-11/
    h4-7H,2-3,8H2,1H3,(H2,15,
    16)(H,17,18);
    SYFGCASYKCRAIZ-UHFFFAOYSA-N    		 CCCc1ccc(cc1)Cc2c(nc(s2)N)C(=O)O; CCCc1c
    cc(Cc2sc(N)nc2C(O)=O)cc1    		 2-azanyl-5-[(4-propylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
    6159 51J
    ZINC000230839291    		 1 C11 H12 N2 O6 S2 InChI=1S/C11H12N2O6S2/c1-
    2-3-6-13-21(18,19)10-7-8(
    20(12,16)17)4-5-9(10)11(1
    4)15/h4-5,7,13H,6H2,1H3,(
    H,14,15)(H2,12,16,17);
    GHPHHBCAYUNOIJ-UHFFFAOYSA-N    		 CC#CCN[S](=O)(=O)c1cc(ccc1C(O)=O)[S](N)(
    =O)=O; CC#CCNS(=O)(=O)c1cc(ccc1C(=O)O)S(
    =O)(=O)N    		 2-(BUT-2-YN-1-YLSULFAMOYL)-4-SULFAMOYLBENZOIC ACID
    6160 51K
    ZINC000095920647    		 1 C14 H9 F6 N5 O InChI=1S/C14H9F6N5O/c15-1
    3(16,17)9-3-8(4-10(5-9)14
    (18,19)20)12-21-6-25(24-1
    2)2-1-11-23-22-7-26-11/h3
    -7H,1-2H2;
    CSKHNYIZBSBQMW-UHFFFAOYSA-N    		 c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)CCc
    3nnco3; FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2nc
    n(CCc3ocnn3)n2; FC(F)(F)c1cc(cc(c1)C(F)(
    F)F)c2nn(cn2)CCc3nnco3    		 2-(2-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}ethyl)-1,3,4-oxadiazole;
    KPT-251
    6161 51M
    CHEMBL3899754
    ZINC000263620292    		 1 C25 H28 N2 O4 S InChI=1S/C25H28N2O4S/c1-1
    5-13-16(2)18(4)24(17(15)3
    )32(30,31)26-22-9-10-23(2
    1-8-6-5-7-20(21)22)27-12-
    11-19(14-27)25(28)29/h5-1
    0,13,19,26H,11-12,14H2,1-
    4H3,(H,28,29)/t19-/m0/s1;
    BVYWIQHJXAEJOD-IBGZPJMESA-N    		 Cc1cc(C)c(C)c(c1C)[S](=O)(=O)Nc2ccc(N3CC
    [CH](C3)C(O)=O)c4ccccc24; Cc1cc(c(c(c1C)
    S(=O)(=O)Nc2ccc(c3c2cccc3)N4CC[C@@H](C4)
    C(=O)O)C)C; Cc1cc(C)c(C)c(c1C)[S](=O)(=O
    )Nc2ccc(N3CC[C@@H](C3)C(O)=O)c4ccccc24;
    Cc1cc(c(c(c1C)S(=O)(=O)Nc2ccc(c3c2cccc3)
    N4CCC(C4)C(=O)O)C)C; c1c(c3ccccc3c(c1)N2
    CC(CC2)C(O)=O)NS(c4c(C)c(C)cc(c4C)C)(=O)
    =O    		 (3S)-1-(4-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}naphthalen-1-yl)pyrrolidine-3-carboxylic acid
    6162 51N
    ZINC000584905122    		 2 C5 H13 O14 P3 InChI=1S/C5H13O14P3/c6-3-
    2(1-16-22(14,15)19-21(11,
    12)13)17-5(4(3)7)18-20(8,
    9)10/h2-7H,1H2,(H,14,15)(
    H2,8,9,10)(H2,11,12,13)/t
    2-,3-,4-,5-/m1/s1;
    FPVTZUUYHCKWRL-TXICZTDVSA-N    		 C(C1C(C(C(O1)OP(=O)(O)O)O)O)OP(=O)(O)OP(
    =O)(O)O; O[C@H]1[C@@H](O)[C@H](O[C@@H]1C
    O[P](O)(=O)O[P](O)(O)=O)O[P](O)(O)=O; C(
    [C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O
    )O)OP(=O)(O)OP(=O)(O)O; C1(OP(O)(O)=O)OC
    (C(C1O)O)COP(OP(O)(O)=O)(=O)O; O[CH]1[CH
    ](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)
    O[P](O)(O)=O    		 5-O-[(R)-hydroxy(phosphonooxy)phosphoryl]-1-O-phosphono-alpha-D-ribofuranose;
    1'-ALPHA-PHOSPHORIBOSYL-5'-PYROPHOSPHORIC ACID;
    5-O-[(R)-hydroxy(phosphonooxy)phosphoryl]-1-O-phosphono-alpha-D-ribose;
    5-O-[(R)-hydroxy(phosphonooxy)phosphoryl]-1-O-phosphono-D-ribose;
    5-O-[(R)-hydroxy(phosphonooxy)phosphoryl]-1-O-phosphono-ribose
    6163 51O 0 C18 H24 Au N8 O4 InChI=1S/2C9H12N4O2.Au/c2
    *1-10-5-11(2)7-6(10)8(14)
    13(4)9(15)12(7)3;/h2*1-4H
    3;/q3*+1;
    SLZDDFRROPDGQR-UHFFFAOYSA-N    		 O=C1N(c2c(C(N1C)=O)n(C)c([n+]2C)[Au+]c3n
    (c4c([n+]3C)N(C)C(=O)N(C)C4=O)C)C; Cn1c2
    c([n+](c1[Au+]c3n(c4c([n+]3C)N(C(=O)N(C4
    =O)C)C)C)C)N(C(=O)N(C2=O)C)C; CN1C(=O)N(
    C)c2c(n(C)c([Au+]c3n(C)c4C(=O)N(C)C(=O)N
    (C)c4[n+]3C)[n+]2C)C1=O    		 Au(caffein-2-ylidene)2
    6164 51P
    CHEMBL606039
    ZINC000038247831    		 2 C16 H16 N4 O2 InChI=1S/C16H16N4O2/c1-9(
    11-5-3-4-6-12(11)21-2)7-1
    0-8-22-15-13(10)14(17)19-
    16(18)20-15/h3-8H,1-2H3,(
    H4,17,18,19,20)/b9-7-;
    JXICVPBZQSPDOK-CLFYSBASSA-N    		 C/C(=C/c1coc2c1c(nc(n2)N)N)/c3ccccc3OC;
    COc1ccccc1C(C)=Cc2coc3nc(N)nc(N)c23; COc
    1ccccc1\C(C)=C/c2coc3nc(N)nc(N)c23; n1c(
    c2c(nc1N)occ2/C=C(\c3ccccc3OC)C)N; CC(=C
    c1coc2c1c(nc(n2)N)N)c3ccccc3OC    		 5-[(1Z)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
    6165 51Q
    ZINC000001304709    		 1 C6 H7 N3 O4 S InChI=1S/C6H7N3O4S/c1-2(5
    (11)12)14-4-3(10)7-6(13)9
    -8-4/h2H,1H3,(H,11,12)(H2
    ,7,9,10,13)/t2-/m0/s1;
    RHHZZMNGKMZLIA-REOHCLBHSA-N    		 CC(C(=O)O)SC1=NN=C(NC1=O)O; C[C@H](SC1=N
    N=C(O)NC1=O)C(O)=O; C[CH](SC1=NN=C(O)NC1
    =O)C(O)=O; C[C@@H](C(=O)O)SC1=NN=C(NC1=O
    )O; OC(=O)C(SC=1C(=O)NC(O)=NN=1)C    		 (2S)-2-[(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)sulfanyl]propanoic acid;
    TyC5-03
    6166 51R
    CHEMBL1162293
    ZINC000006535059    		 2 C7 H6 F3 N InChI=1S/C7H6F3N/c8-7(9,1
    0)5-2-1-3-6(11)4-5/h1-4H,
    11H2;
    VIUDTWATMPPKEL-UHFFFAOYSA-N    		 Nc1cccc(c1)C(F)(F)F; c1ccc(cc1C(F)(F)F)N
    ; c1cc(cc(c1)N)C(F)(F)F    		 3-(trifluoromethyl)aniline
    6167 51S
    CHEMBL1490826
    ZINC000000900690    		 2 C8 H11 N InChI=1S/C8H11N/c1-6-3-4-
    8(9)7(2)5-6/h3-5H,9H2,1-2
    H3;
    CZZZABOKJQXEBO-UHFFFAOYSA-N    		 c1(cc(C)c(cc1)N)C; Cc1ccc(c(c1)C)N; Cc1c
    cc(N)c(C)c1    		 2,4-dimethylaniline
    6168 51T 0 C9 H8 F3 N O3 InChI=1S/C9H8F3NO3/c10-4-
    2-6(14)8(12)7(11)3(4)1-5(
    13)9(15)16/h2,5,14H,1,13H
    2,(H,15,16)/t5-/m0/s1;
    LVKGBSFEYFVENX-YFKPBYRVSA-N    		 c1c(c(c(c(c1F)CC(C(=O)O)N)F)F)O; NC(Cc1c
    (cc(c(c1F)F)O)F)C(=O)O; N[CH](Cc1c(F)cc(
    O)c(F)c1F)C(O)=O; c1c(c(c(c(c1F)C[C@@H](
    C(=O)O)N)F)F)O; N[C@@H](Cc1c(F)cc(O)c(F)
    c1F)C(O)=O    		 2,3,6-trifluoro-L-tyrosine
    6169 51U
    DB07133
    ZINC000039024292    		 1 C22 H27 N3 O2 InChI=1S/C22H27N3O2/c1-16
    -7-5-10-18(13-16)15-24-21
    (26)20-11-6-12-25(20)22(2
    7)19(23)14-17-8-3-2-4-9-1
    7/h2-5,7-10,13,19-20H,6,1
    1-12,14-15,23H2,1H3,(H,24
    ,26)/t19-,20+/m1/s1;
    CHKWABXWPATIIG-UXHICEINSA-N    		 Cc1cccc(CNC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3
    ccccc3)c1; O=C(NCc1cccc(c1)C)C3N(C(=O)C(
    N)Cc2ccccc2)CCC3; Cc1cccc(CNC(=O)[C@@H]2
    CCCN2C(=O)[C@H](N)Cc3ccccc3)c1; Cc1cccc(
    c1)CNC(=O)C2CCCN2C(=O)C(Cc3ccccc3)N; Cc1
    cccc(c1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C
    c3ccccc3)N    		 D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide
    6170 51V
    CHEMBL1381
    ZINC000001706910    		 3 C7 H9 N InChI=1S/C7H9N/c1-6-4-2-3
    -5-7(6)8/h2-5H,8H2,1H3;
    RNVCVTLRINQCPJ-UHFFFAOYSA-N    		 c1cc(C)c(cc1)N; Cc1ccccc1N 2-methylaniline;
    o-Toluidine
    6171 51W
    CHEMBL3605056
    ZINC000263621370    		 1 C18 H24 I N7 O InChI=1S/C18H24IN7O/c19-1
    5-12-22-17(25-16(15)21-8-
    4-7-20)23-13-5-3-6-14(11-
    13)24-18(27)26-9-1-2-10-2
    6/h3,5-6,11-12H,1-2,4,7-1
    0,20H2,(H,24,27)(H2,21,22
    ,23,25);
    ZYLHCSSOEGIFAO-UHFFFAOYSA-N    		 NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I
    ; N(c1ncc(c(NCCCN)n1)I)c3cc(NC(N2CCCC2)=
    O)ccc3; c1cc(cc(c1)NC(=O)N2CCCC2)Nc3ncc(
    c(n3)NCCCN)I    		 N-[3-({4-[(3-aminopropyl)amino]-5-iodopyrimidin-2-yl}amino)phenyl]pyrrolidine-1-carboxamide
    6172 51X
    CHEMBL2429920
    ZINC000000064576    		 3 C10 H7 N O4 InChI=1S/C10H7NO4/c12-8(1
    3)5-11-9(14)6-3-1-2-4-7(6
    )10(11)15/h1-4H,5H2,(H,12
    ,13);
    WQINSVOOIJDOLJ-UHFFFAOYSA-N    		 C(=O)(CN2C(=O)c1ccccc1C2=O)O; OC(=O)CN1C
    (=O)c2ccccc2C1=O; c1ccc2c(c1)C(=O)N(C2=O
    )CC(=O)O    		 (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetic acid
    6173 51Y
    CHEMBL3764185
    ZINC000145331839    		 1 C14 H17 Cl N2 O InChI=1S/C14H17ClN2O/c1-9
    -11(6-5-10(8-16)13(9)15)1
    7-12-4-3-7-14(12,2)18/h5-
    6,12,17-18H,3-4,7H2,1-2H3
    /t12-,14-/m1/s1;
    CXFSVKGROITHRY-TZMCWYRMSA-N    		 Cc1c(ccc(c1Cl)C#N)N[C@@H]2CCC[C@@]2(C)O;
    Cc1c(Cl)c(ccc1N[CH]2CCC[C]2(C)O)C#N; Cc
    1c(Cl)c(ccc1N[C@@H]2CCC[C@@]2(C)O)C#N; c
    1c(c(C)c(c(c1)C#N)Cl)NC2CCCC2(O)C; Cc1c(
    ccc(c1Cl)C#N)NC2CCCC2(C)O    		 2-chloro-4-{[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino}-3-methylbenzonitrile
    6174 520
    CHEMBL3632844
    ZINC000263621222    		 2 C19 H16 N2 O3 S InChI=1S/C19H16N2O3S/c20-
    17-9-5-16(6-10-17)19(22)1
    5-3-1-13(2-4-15)14-7-11-1
    8(12-8-14)25(21,23)24/h1-
    12H,20H2,(H2,21,23,24);
    XKAQFZLONLOUSN-UHFFFAOYSA-N    		 Nc1ccc(cc1)C(=O)c2ccc(cc2)c3ccc(cc3)[S](
    N)(=O)=O; c1cc(ccc1c2ccc(cc2)S(=O)(=O)N)
    C(=O)c3ccc(cc3)N; c1c(ccc(c1)N)C(c2ccc(c
    c2)c3ccc(S(=O)(=O)N)cc3)=O    		 4'-(4-aminobenzoyl)biphenyl-4-sulfonamide
    6175 521
    CHEMBL394484
    DB07134
    ZINC000016052256    		 1 C12 H9 Cl N2 O3 S2 InChI=1S/C12H9ClN2O3S2/c1
    3-11-9(15-6-10(16)14-20(1
    5,17)18)7-19-12(11)8-4-2-
    1-3-5-8/h1-5,7H,6H2,(H,14
    ,16);
    LCPRWBWCEGWNKF-UHFFFAOYSA-N    		 Clc1c(scc1N2CC(=O)N[S]2(=O)=O)c3ccccc3;
    O=C3NS(=O)(=O)N(c1c(Cl)c(sc1)c2ccccc2)C3
    ; c1ccc(cc1)c2c(c(cs2)N3CC(=O)NS3(=O)=O)
    Cl    		 5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE
    6176 522 2 C34 H34 Fe N4 O6 InChI=1S/C34H36N4O6.Fe/c1
    -7-21-16(2)26-14-31-34(20
    (6)44-43)19(5)27(38-31)12
    -24-17(3)22(8-10-32(39)40
    )29(36-24)15-30-23(9-11-3
    3(41)42)18(4)25(37-30)13-
    28(21)35-26;/h7,12-15,20H
    ,1,8-11H2,2-6H3,(H5,35,36
    ,37,38,39,40,41,42,43);/q
    ;+2/p-2/b24-12-,25-13-,26
    -14-,27-12-,28-13-,29-15-
    ,30-15-,31-14-;/t20-;/m0.
    /s1;
    OKPCXGMPQJNPGA-HGMAEFONSA-L    		 Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]
    7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=
    C2)[C@H](C)OO)C)CCC(=O)O)C; O=C(O)CCC=2C
    1=CC8=N7[Fe]53N1C(C=2C)=CC4=N3C(C(=C4C)C
    (OO)C)=Cc6n5c(c(c6C)[C@H]=C)C=C7C(C)=C8C
    CC(=O)O; C[CH](OO)C1=C(C)C2=NC1=Cc3n4[Fe
    ][N]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c
    (C=C)c3C)C(=C6CCC(O)=O)C)C; Cc1c2n3c(c1C
    =C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(
    =C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C(C)OO)C)
    CCC(=O)O)C; C[C@H](OO)C1=C(C)C2=NC1=Cc3n
    4[Fe][N@@]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC
    (=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C    		 Peroxidized Heme
    6177 523
    ZINC000103527588    		 5 C10 H19 N3 O13 P3 InChI=1S/C10H18N3O13P3/c1
    -5-3-13(10(15)12-9(5)11)8
    -2-6(14)7(24-8)4-23-28(19
    ,20)26-29(21,22)25-27(16,
    17)18/h3,6-8,14H,2,4H2,1H
    3,(H6,11,12,15,16,17,18,1
    9,20,21,22)/p+1/t6-,7+,8+
    /m0/s1;
    VSWHQKSDLZFLRY-XLPZGREQSA-O    		 CC1=C(NC(=O)[N+](=C1)[C@H]2C[C@@H]([C@H]
    (O2)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)
    O)N; CC1=C(N)NC(=O)[N+](=C1)[CH]2C[CH](O
    )[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=
    O)O2; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(
    [N+]=1C(=O)NC(N)=C(C=1)C)CC2O; CC1=C(NC(
    =O)[N+](=C1)C2CC(C(O2)COP(=O)(O)OP(=O)(O
    )OP(=O)(O)O)O)N; CC1=C(N)NC(=O)[N+](=C1)
    [C@H]2C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@
    @](O)(=O)O[P](O)(O)=O)O2    		 2'-DEOXY-5-METHYLCYTIDINE 5'-(TETRAHYDROGEN TRIPHOSPHATE);
    5-METHYL-2'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE
    6178 524
    CHEMBL400841
    DB07135
    ZINC000100071163    		 2 C22 H31 F N6 O2 InChI=1S/C22H31FN6O2/c1-2
    7(2)21(30)19(20(24)22(31)
    28-11-10-16(23)12-28)15-8
    -6-14(7-9-15)17-4-3-5-18-
    25-13-26-29(17)18/h3-5,13
    -16,19-20H,6-12,24H2,1-2H
    3/t14-,15-,16-,19-,20-/m0
    /s1;
    ZPWDKZWKUOYOHA-UKSSEWCLSA-N    		 CN(C)C(=O)[C@@H](C1CCC(CC1)c2cccc3n2ncn3
    )[C@@H](C(=O)N4CC[C@@H](C4)F)N; CN(C)C(=
    O)[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)[C@H
    ]2CC[C@@H](CC2)c3cccc4ncnn34; CN(C)C(=O)
    [CH]([CH](N)C(=O)N1CC[CH](F)C1)[CH]2CC[C
    H](CC2)c3cccc4ncnn34; CN(C)C(=O)C(C1CCC(
    CC1)c2cccc3n2ncn3)C(C(=O)N4CCC(C4)F)N; F
    C4CCN(C(=O)C(N)C(C(=O)N(C)C)C3CCC(c1cccc
    2ncnn12)CC3)C4    		 (2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5-YLCYCLOH EXYL)BUTANAMIDE;
    5-(4-{(1S,2S)-2-AMMONIO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}CYCLOHEXYL)[1,2,4]TRIA ZOLO[1,5-A]PYRIDIN-1-IUM
    6179 525
    ZINC000098208502    		 4 C28 H37 F N2 O6 S InChI=1S/C28H37FN2O6S/c1-
    28(2,3)21-14-20-15-22(29)
    9-10-26(20)38(34,35)31(16
    -21)17-25(32)24(13-19-7-5
    -4-6-8-19)30-27(33)37-23-
    11-12-36-18-23/h4-10,15,2
    1,23-25,32H,11-14,16-18H2
    ,1-3H3,(H,30,33)/t21-,23-
    ,24-,25+/m0/s1;
    UFKSXFTUEDJJKI-BELIEFIBSA-N    		 CC(C)(C)[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccc
    cc2)NC(=O)O[C@H]3CCOC3)[S](=O)(=O)c4ccc(
    F)cc4C1; CC(C)(C)C1Cc2cc(ccc2S(=O)(=O)N(
    C1)CC(C(Cc3ccccc3)NC(=O)OC4CCOC4)O)F; O=
    C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN4CC(Cc3c(c
    cc(F)c3)S4(=O)=O)C(C)(C)C; CC(C)(C)[C@H]
    1Cc2cc(ccc2S(=O)(=O)N(C1)C[C@H]([C@H](Cc
    3ccccc3)NC(=O)O[C@H]4CCOC4)O)F; CC(C)(C)
    [CH]1CN(C[CH](O)[CH](Cc2ccccc2)NC(=O)O[C
    H]3CCOC3)[S](=O)(=O)c4ccc(F)cc4C1    		 (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
    6180 526
    ZINC000097982849    		 4 C28 H37 F N2 O6 S InChI=1S/C28H37FN2O6S/c1-
    28(2,3)21-14-20-15-22(29)
    9-10-26(20)38(34,35)31(16
    -21)17-25(32)24(13-19-7-5
    -4-6-8-19)30-27(33)37-23-
    11-12-36-18-23/h4-10,15,2
    1,23-25,32H,11-14,16-18H2
    ,1-3H3,(H,30,33)/t21-,23+
    ,24+,25-/m1/s1;
    UFKSXFTUEDJJKI-DDKRZIBASA-N    		 CC(C)(C)C1Cc2cc(ccc2S(=O)(=O)N(C1)CC(C(C
    c3ccccc3)NC(=O)OC4CCOC4)O)F; O=C(OC1CCOC
    1)NC(Cc2ccccc2)C(O)CN4CC(Cc3c(ccc(F)c3)S
    4(=O)=O)C(C)(C)C; CC(C)(C)[C@@H]1Cc2cc(c
    cc2S(=O)(=O)N(C1)C[C@H]([C@H](Cc3ccccc3)
    NC(=O)O[C@H]4CCOC4)O)F; CC(C)(C)[CH]1CN(
    C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CCOC3
    )[S](=O)(=O)c4ccc(F)cc4C1; CC(C)(C)[C@H]
    1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@
    H]3CCOC3)[S](=O)(=O)c4ccc(F)cc4C1    		 (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4S)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
    6181 527
    CHEMBL541214
    ZINC000014210715    		 2 C25 H25 Br N2 O7 S2 InChI=1S/C25H25BrN2O7S2/c
    26-21-22(35-14-20(29)30)2
    4(25(31)32)36-23(21)17-7-
    4-8-19(13-17)27-18-9-11-2
    8(12-10-18)37(33,34)15-16
    -5-2-1-3-6-16/h1-8,13,18,
    27H,9-12,14-15H2,(H,29,30
    )(H,31,32);
    FEPAAIQAIYOLJA-UHFFFAOYSA-N    		 c1ccc(cc1)CS(=O)(=O)N2CCC(CC2)Nc3cccc(c3
    )c4c(c(c(s4)C(=O)O)OCC(=O)O)Br; OC(=O)CO
    c1c(Br)c(sc1C(O)=O)c2cccc(NC3CCN(CC3)[S]
    (=O)(=O)Cc4ccccc4)c2; O=S(=O)(N3CCC(Nc1c
    ccc(c1)c2sc(c(OCC(=O)O)c2Br)C(=O)O)CC3)C
    c4ccccc4    		 5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID
    6182 528
    DB07136
    ZINC000016052370    		 3 C23 H33 N2 O6 P S InChI=1S/C23H33N2O6PS/c1-
    17(2)22(25-33(30,31)13-7-
    11-18-8-4-3-5-9-18)32(28,
    29)16-21(23(26)27)20-12-6
    -10-19(14-20)15-24/h3-6,8
    -10,12,14,17,21-22,25H,7,
    11,13,15-16,24H2,1-2H3,(H
    ,26,27)(H,28,29)/t21-,22+
    /m0/s1;
    WFFOOKSVFDUPDH-FCHUYYIVSA-N    		 CC(C)[C@H](NS(=O)(=O)CCCc1ccccc1)[P@@](=
    O)(C[C@@H](c2cccc(c2)CN)C(=O)O)O; CC(C)[
    CH](N[S](=O)(=O)CCCc1ccccc1)[P](O)(=O)C[
    CH](C(O)=O)c2cccc(CN)c2; CC(C)[C@H](N[S]
    (=O)(=O)CCCc1ccccc1)[P@@](O)(=O)C[C@H](C
    (O)=O)c2cccc(CN)c2; CC(C)C(NS(=O)(=O)CCC
    c1ccccc1)P(=O)(CC(c2cccc(c2)CN)C(=O)O)O;
    O=S(=O)(NC(C(C)C)P(=O)(O)CC(c1cccc(c1)C
    N)C(=O)O)CCCc2ccccc2    		 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(R)-HYDROXY[(1R)-2-METHYL-1-{[(3-PHENYLPROPYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID
    6183 529
    DB07137
    ZINC000103527600    		 2 C18 H19 N5 O2 InChI=1S/C18H19N5O2/c1-11
    (17(24)20-16-10-15(21-22-
    16)13-2-3-13)12-4-6-14(7-
    5-12)23-9-8-19-18(23)25/h
    4-7,10-11,13H,2-3,8-9H2,1
    H3,(H,19,25)/b20-16+/t11-
    /m0/s1;
    JPAWNIKVRIVDBT-NABPABCNSA-N    		 CC(c1ccc(cc1)N2CCNC2=O)C(=O)N=C3C=C(N=N3
    )C4CC4; C[C@@H](c1ccc(cc1)N2CCNC2=O)C(=O
    )/N=C/3\C=C(N=N3)C4CC4; O=C1NCCN1c2ccc(c
    c2)C(C(=O)/N=C3/N=NC(=C3)C4CC4)C; C[CH](
    C(=O)N=C1C=C(N=N1)C2CC2)c3ccc(cc3)N4CCNC
    4=O; C[C@H](C(=O)N=C1C=C(N=N1)C2CC2)c3cc
    c(cc3)N4CCNC4=O    		 (2S)-N-[(3Z)-5-CYCLOPROPYL-3H-PYRAZOL-3-YLIDENE]-2-[4-(2-OXOIMIDAZOLIDIN-1-YL)PHENYL]PROPANAMIDE
    6184 52A
    CHEMBL40086
    ZINC000032628523    		 2 C6 H10 N2 O4 InChI=1S/C6H10N2O4/c7-6(5
    (11)12)1-3(4(9)10)8-2-6/h
    3,8H,1-2,7H2,(H,9,10)(H,1
    1,12)/t3-,6-/m1/s1;
    XZFMJVJDSYRWDQ-AWFVSMACSA-N    		 C1C(NCC1(C(=O)O)N)C(=O)O; C1[C@@H](NC[C@
    ]1(C(=O)O)N)C(=O)O; O=C(O)C1(N)CC(C(=O)O
    )NC1; N[C]1(CN[CH](C1)C(O)=O)C(O)=O; N[C
    @]1(CN[C@H](C1)C(O)=O)C(O)=O    		 (2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid;
    2R,4R-APDC
    6185 52B
    CHEMBL1230348
    ZINC000003975277    		 4 C11 H5 Cl2 F3 O3 InChI=1S/C11H5Cl2F3O3/c12
    -5-1-4-2-6(10(17)18)9(11(
    14,15)16)19-8(4)7(13)3-5/
    h1-3,9H,(H,17,18)/t9-/m0/
    s1;
    ZFKBWSREWJOSSJ-VIFPVBQESA-N    		 c1c(cc(c2c1C=C(C(O2)C(F)(F)F)C(=O)O)Cl)C
    l; OC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[CH]1C(F)(
    F)F; c1c(cc(c2c1C=C([C@H](O2)C(F)(F)F)C(
    =O)O)Cl)Cl; OC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[
    C@@H]1C(F)(F)F    		 (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
    6186 52C
    CHEMBL486329
    ZINC000000335259    		 4 C7 H5 Cl N4 InChI=1S/C7H5ClN4/c8-6-4-
    2-1-3-5(6)7-9-11-12-10-7/
    h1-4H,(H,9,10,11,12);
    PSUIIKIEUATWCZ-UHFFFAOYSA-N    		 Clc1ccccc1c2[nH]nnn2; Clc1ccccc1c2nnnn2;
    c1ccc(c(c1)c2[nH]nnn2)Cl    		 5-(2-CHLOROPHENYL)-1H-TETRAZOLE
    6187 52D
    CHEMBL565599
    ZINC000045254152    		 1 C18 H20 N2 O2 InChI=1S/C18H20N2O2/c21-1
    8(16-7-9-19-10-8-16)15-3-
    5-17(6-4-15)22-14-13-20-1
    1-1-2-12-20/h3-10H,1-2,11
    -14H2;
    AFGONOGEOHNVPG-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)c2ccncc2)OCCN3CCCC3; O=C(c
    1ccncc1)c2ccc(OCCN3CCCC3)cc2; O=C(c1ccnc
    c1)c3ccc(OCCN2CCCC2)cc3    		 pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
    6188 52E
    ZINC000113319118    		 2 C24 H26 Cl F N4 O5 InChI=1S/C24H26ClFN4O5/c1
    -30(23(33)28-12-17-7-4-8-
    20(26)22(17)25)18(10-19(3
    2)13-31)14-35-24(34)29-21
    -9-15-5-2-3-6-16(15)11-27
    -21/h2-9,11,18-19,31-32H,
    10,12-14H2,1H3,(H,28,33)(
    H,27,29,34)/t18-,19+/m0/s
    1;
    HLEXQOJKMXKUKE-RBUKOAKNSA-N    		 CN([CH](COC(=O)Nc1cc2ccccc2cn1)C[CH](O)C
    O)C(=O)NCc3cccc(F)c3Cl; CN(C(CC(CO)O)COC
    (=O)Nc1cc2ccccc2cn1)C(=O)NCc3cccc(c3Cl)F
    ; CN([C@@H](C[C@H](CO)O)COC(=O)Nc1cc2ccc
    cc2cn1)C(=O)NCc3cccc(c3Cl)F; N(C(N(C(CC(
    CO)O)COC(Nc1ncc2c(c1)cccc2)=O)C)=O)Cc3c(
    c(ccc3)F)Cl; CN([C@H](COC(=O)Nc1cc2ccccc
    2cn1)C[C@@H](O)CO)C(=O)NCc3cccc(F)c3Cl    		 4-{[(2-chloro-3-fluorobenzyl)carbamoyl](methyl)amino}-3,4-dideoxy-5-O-(isoquinolin-3-ylcarbamoyl)-D-erythro-pentitol
    6189 52F
    CHEMBL4558626
    ZINC000008861082    		 2 C11 H10 N2 O3 InChI=1S/C11H10N2O3/c14-1
    0(15)6-5-9-11(16)13-8-4-2
    -1-3-7(8)12-9/h1-4H,5-6H2
    ,(H,13,16)(H,14,15);
    HROJWOXFEZYMGL-UHFFFAOYSA-N    		 OC(=O)CCC1=Nc2ccccc2NC1=O; c2ccc1NC(=O)C
    (CCC(O)=O)=Nc1c2; c1ccc2c(c1)NC(=O)C(=N2
    )CCC(=O)O    		 3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid
    6190 52G 4 C55 H85 N19 O21 S2 InChI=1S/C55H85N19O21S2/c
    1-19-32(71-45(74-43(19)60
    )24(12-30(59)77)66-13-22(
    56)44(61)83)48(86)72-33(3
    9(25-14-63-18-67-25)93-53
    -41(37(81)35(79)21(3)91-5
    3)94-52-38(82)40(95-54(62
    )89)36(80)28(15-76)92-52)
    49(87)69-23(8-11-75)34(78
    )20(2)46(84)73-42(55(4,5)
    90)50(88)65-10-7-31-68-27
    (17-96-31)51-70-26(16-97-
    51)47(85)64-9-6-29(57)58/
    h14,16,18,20-24,27-28,33-
    42,52-53,66,75-76,78-82,9
    0H,6-13,15,17,56H2,1-5H3,
    (H3,57,58)(H2,59,77)(H2,6
    1,83)(H2,62,89)(H,63,67)(
    H,64,85)(H,65,88)(H,69,87
    )(H,72,86)(H,73,84)(H2,60
    ,71,74)/t20-,21-,22-,23+,
    24-,27+,28+,33-,34-,35+,3
    6+,37-,38-,39-,40-,41-,42
    +,52+,53-/m0/s1;
    UJKRUPHWCPAJIL-CPLCKGKLSA-N    		 Cc1c(nc(nc1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O
    )NC(C(c2c[nH]cn2)OC3C(C(C(C(O3)C)O)O)OC4
    C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(CCO)C(
    C(C)C(=O)NC(C(=O)NCCC5=NC(CS5)c6nc(cs6)C
    (=O)NCCC(=N)N)C(C)(C)O)O; C[CH]1O[CH](O[
    CH]([CH](NC(=O)c2nc(nc(N)c2C)[CH](CC(N)=
    O)NC[CH](N)C(N)=O)C(=O)N[CH](CCO)[CH](O)
    [CH](C)C(=O)N[CH](C(=O)NCCC3=N[CH](CS3)c
    4scc(n4)C(=O)NCCC(N)=N)C(C)(C)O)c5c[nH]c
    n5)[CH](O[CH]6O[CH](CO)[CH](O)[CH](OC(N)
    =O)[CH]6O)[CH](O)[CH]1O; [H]/N=C(\CCNC(=
    O)c1csc(n1)[C@H]2CSC(=N2)CCNC(=O)[C@H](C
    (C)(C)O)NC(=O)[C@@H](C)[C@@H]([C@@H](CCO
    )NC(=O)[C@H]([C@H](c3c[nH]cn3)O[C@H]4[C@
    H]([C@H]([C@@H]([C@@H](O4)C)O)O)O[C@@H]5
    [C@H]([C@H]([C@@H]([C@H](O5)CO)O)OC(=O)N
    )O)NC(=O)c6c(c(nc(n6)[C@H](CC(=O)N)NC[C@
    @H](C(=O)N)N)N)C)O)/N; O=C(C(CNC(CC(=O)N
    )c1nc(c(c(N)n1)C)C(=O)NC(C(OC3C(OC2C(C(O
    C(N)=O)C(O)C(CO)O2)O)C(O)C(O)C(C)O3)c4nc
    nc4)C(=O)NC(CCO)C(O)C(C)C(=O)NC(C(C)(C)O
    )C(=O)NCCC5=NC(CS5)c6nc(cs6)C(=O)NCC\C(=
    N)N)N)N; C[C@@H]1O[C@@H](O[C@H]([C@H](NC
    (=O)c2nc(nc(N)c2C)[C@H](CC(N)=O)NC[C@H](
    N)C(N)=O)C(=O)N[C@H](CCO)[C@@H](O)[C@H](
    C)C(=O)N[C@H](C(=O)NCCC3=N[C@H](CS3)c4sc
    c(n4)C(=O)NCCC(N)=N)C(C)(C)O)c5c[nH]cn5)
    [C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O
    C(N)=O)[C@@H]6O)[C@@H](O)[C@@H]1O    		 Zorbamycin;
    (2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-{[(1R,2S)-2-[({6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}carbonyl)amino]-3-{[(3R,4S,5S)-6-{[(2S)-1-({2-[(4'R)-4-{[(3E)-3-amino-3-iminopropyl]carbamoyl}-4',5'-dihydro-2,4'-bi-1,3-thiazol-2'-yl]ethyl}amino)-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino}-1,4-dihydroxy-5-methyl-6-oxohexan-3-yl]amino}-1-(1H-imidazol-4-yl)-3-oxopropyl]oxy}-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl carbamate (non-preferred name)
    6191 52H
    CHEMBL1230349
    ZINC000035062160    		 2 C16 H24 N6 O8 S InChI=1S/C16H24N6O8S/c1-1
    6(2,3)11(25)14(26)21-31(2
    7,28)29-4-7-9(23)10(24)15
    (30-7)22-6-20-8-12(17)18-
    5-19-13(8)22/h5-7,9-11,15
    ,23-25H,4H2,1-3H3,(H,21,2
    6)(H2,17,18,19)/t7-,9-,10
    -,11+,15-/m1/s1;
    XLQHUZMFAIRQAT-YEFHITBRSA-N    		 CC(C)(C)C(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)O)O; CC(C)(C)[C@H](C(=O)N
    S(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)
    n2cnc3c2ncnc3N)O)O)O; CC(C)(C)[CH](O)C(=
    O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O
    )n2cnc3c(N)ncnc23; O=C(NS(=O)(=O)OCC3OC(
    n2cnc1c(ncnc12)N)C(O)C3O)C(O)C(C)(C)C; C
    C(C)(C)[C@@H](O)C(=O)N[S](=O)(=O)OC[C@H]
    1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc2
    3    		 5'-O-{[(2R)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}adenosine;
    5'-O-(3,3-Dimethyl-2-hydroxybutyrylsulfamoyl) adenosine
    6192 52I
    ZINC000084668989    		 2 C28 H32 N6 O3 InChI=1S/C28H32N6O3/c1-17
    (2)11-23-22-8-6-5-7-20(22
    )16-32-34(23)25(35)10-9-1
    9-12-18(14-24(36-3)26(19)
    37-4)13-21-15-31-28(30)33
    -27(21)29/h5-10,12,14-17,
    23H,11,13H2,1-4H3,(H4,29,
    30,31,33)/b10-9+/t23-/m1/
    s1;
    ZISYTWICFLBNJQ-JJNABOQBSA-N    		 CC(C)CC1c2ccccc2C=NN1C(=O)C=Cc3cc(cc(c3O
    C)OC)Cc4cnc(nc4N)N; CC(C)C[C@@H]1c2ccccc
    2C=NN1C(=O)/C=C/c3cc(cc(c3OC)OC)Cc4cnc(n
    c4N)N; COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O
    )N3N=Cc4ccccc4[C@H]3CC(C)C)c1OC; O=C(\C=
    C\c1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N4N=Cc3c
    cccc3C4CC(C)C; COc1cc(Cc2cnc(N)nc2N)cc(C
    =CC(=O)N3N=Cc4ccccc4[CH]3CC(C)C)c1OC    		 (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2 -en-1-one;
    (R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-isobutylphthalazin-2(1H)-yl)prop-2-en-1-one
    6193 52J
    ZINC000084668990    		 8 C28 H32 N6 O3 InChI=1S/C28H32N6O3/c1-17
    (2)11-23-22-8-6-5-7-20(22
    )16-32-34(23)25(35)10-9-1
    9-12-18(14-24(36-3)26(19)
    37-4)13-21-15-31-28(30)33
    -27(21)29/h5-10,12,14-17,
    23H,11,13H2,1-4H3,(H4,29,
    30,31,33)/b10-9+/t23-/m0/
    s1;
    ZISYTWICFLBNJQ-ZUTVHTERSA-N    		 CC(C)CC1c2ccccc2C=NN1C(=O)C=Cc3cc(cc(c3O
    C)OC)Cc4cnc(nc4N)N; COc1cc(Cc2cnc(N)nc2N
    )cc(/C=C/C(=O)N3N=Cc4ccccc4[C@@H]3CC(C)C
    )c1OC; O=C(\C=C\c1cc(cc(OC)c1OC)Cc2cnc(n
    c2N)N)N4N=Cc3ccccc3C4CC(C)C; CC(C)C[C@H]
    1c2ccccc2C=NN1C(=O)/C=C/c3cc(cc(c3OC)OC)
    Cc4cnc(nc4N)N; COc1cc(Cc2cnc(N)nc2N)cc(C
    =CC(=O)N3N=Cc4ccccc4[CH]3CC(C)C)c1OC    		 (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2-en-1-one;
    (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-isobutylphthalazin-2(1H)-yl)prop-2-en-1-one
    6194 52K
    CHEMBL3634122
    ZINC000068248417    		 1 C17 H17 Cl N4 O2 InChI=1S/C17H17ClN4O2/c1-
    17(10-24-9-15(19)22-17)11
    -3-2-4-13(7-11)21-16(23)1
    4-6-5-12(18)8-20-14/h2-8H
    ,9-10H2,1H3,(H2,19,22)(H,
    21,23)/t17-/m0/s1;
    ZZUPAAPYPBQGKS-KRWDZBQOSA-N    		 C[C@]1(COCC(=N1)N)c2cccc(NC(=O)c3ccc(Cl)
    cn3)c2; C[C@]1(COCC(=N1)N)c2cccc(c2)NC(=
    O)c3ccc(cn3)Cl; C[C]1(COCC(=N1)N)c2cccc(
    NC(=O)c3ccc(Cl)cn3)c2; C3C(C)(c1cccc(c1)
    NC(=O)c2ncc(cc2)Cl)N=C(CO3)N; CC1(COCC(=
    N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Cl    		 N-{3-[(3R)-5-amino-3-methyl-3,6-dihydro-2H-1,4-oxazin-3-yl]phenyl}-5-chloropyridine-2-carboxamide
    6195 52L
    ZINC000584905133    		 7 C7 H14 N O10 P InChI=1S/C7H14NO10P/c9-4(
    1-3(8-14)7(12)13)6(11)5(1
    0)2-18-19(15,16)17/h4-6,9
    -11,14H,1-2H2,(H,12,13)(H
    2,15,16,17)/b8-3+/t4-,5-,
    6+/m1/s1;
    KFGHSGKOOHKNEU-WVMCLEPLSA-N    		 C(C(C(C(COP(=O)(O)O)O)O)O)C(=NO)C(=O)O;
    ON=C(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
    )C(O)=O; N(/O)=C(\C(O)=O)CC(C(O)C(COP(O)
    (O)=O)O)O; O/N=C(C[C@@H](O)[C@H](O)[C@H]
    (O)CO[P](O)(O)=O)/C(O)=O; C([C@H]([C@@H]
    ([C@@H](COP(=O)(O)O)O)O)O)/C(=N\O)/C(=O)
    O    		 DAHP Oxime;
    (2E,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxyimino)-7-(phosphonooxy)heptanoic acid
    6196 52M
    ZINC000263621286    		 2 C21 H13 N O6 S InChI=1S/C21H13NO6S/c23-1
    1-2-5-14-17(8-11)28-18-9-
    12(24)3-6-15(18)19(14)13-
    4-1-10(22-21(27)29)7-16(1
    3)20(25)26/h1-9,23H,(H,25
    ,26)(H2,22,27,29);
    YMGUTVDFHHFZIJ-UHFFFAOYSA-N    		 OC(=O)c1cc(NC(S)=O)ccc1C2=C3C=CC(=O)C=C3
    Oc4cc(O)ccc24; SC(=O)Nc1cc(C(O)=O)c(cc1)
    C3=C2C=CC(C=C2Oc4c3ccc(c4)O)=O; c1cc(c(c
    c1NC(=O)S)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2c
    cc(c4)O    		 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[(sulfanylcarbonyl)amino]benzoic acid
    6197 52N
    ZINC000098208503    		 1 C25 H49 O19 P3 InChI=1S/C25H49O19P3/c1-3
    -5-7-9-11-13-18(26)39-15-
    17(41-19(27)14-12-10-8-6-
    4-2)16-40-47(37,38)44-23-
    20(28)21(29)24(42-45(31,3
    2)33)25(22(23)30)43-46(34
    ,35)36/h17,20-25,28-30H,3
    -16H2,1-2H3,(H,37,38)(H2,
    31,32,33)(H2,34,35,36)/t1
    7-,20+,21-,22+,23-,24-,25
    +/m1/s1;
    XLNCEHRXXWQMPK-KWIFDMFUSA-N    		 CCCCCCCC(=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)CCCCCCC; CCCCCCCC(=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)CCCCCCC; CCCCCCCC(=
    O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)
    O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC; O=C(OCC(
    OC(=O)CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(OP(
    =O)(O)O)C(OP(=O)(O)O)C1O)CCCCCCC; CCCCCC
    CC(=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)CCCCCCC    		 1,2-dioctanoyl phosphatidyl epi-inositol (3,4)-bisphosphate
    6198 52O
    ZINC000195883426    		 2 C26 H44 N7 O17 P3 S InChI=1S/C26H44N7O17P3S/c
    1-25(2,3)24(38)54-9-8-28-
    15(34)6-7-29-22(37)19(36)
    26(4,5)11-47-53(44,45)50-
    52(42,43)46-10-14-18(49-5
    1(39,40)41)17(35)23(48-14
    )33-13-32-16-20(27)30-12-
    31-21(16)33/h12-14,17-19,
    23,35-36H,6-11H2,1-5H3,(H
    ,28,34)(H,29,37)(H,42,43)
    (H,44,45)(H2,27,30,31)(H2
    ,39,40,41)/t14-,17-,18-,1
    9+,23-/m1/s1;
    FCMKBHDFOPWWQK-NDZSKPAWSA-N    		 CC(C)(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(
    C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@
    H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N
    )ncnc23; CC(C)(C)C(=O)SCCNC(=O)CCNC(=O)[
    C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]
    1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)
    OP(=O)(O)O)O; CC(C)(C)C(=O)SCCNC(=O)CCNC
    (=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(
    C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CC(C
    )(C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)
    CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH]
    (O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23; O
    C3C(n1c2c(nc1)c(N)ncn2)OC(COP(OP(OCC(C)(
    C(O)C(NCCC(NCCSC(C(C)(C)C)=O)=O)=O)C)(=O
    )O)(O)=O)C3OP(O)(=O)O    		 pivalyl-coenzyme A
    6199 52P
    CHEMBL119385
    DB07138
    ZINC000013493055    		 3 C19 H9 Cl2 F2 N3 O S InChI=1S/C19H9Cl2F2N3OS/c
    20-11-2-1-3-12(21)17(11)1
    8-14-5-7-16(25-26(14)9-24
    -19(18)27)28-15-6-4-10(22
    )8-13(15)23/h1-9H;
    VEPKQEUBKLEPRA-UHFFFAOYSA-N    		 Fc1ccc(SC2=NN3C=NC(=O)C(=C3C=C2)c4c(Cl)c
    ccc4Cl)c(F)c1; Fc4ccc(SC1=NN2C(C=C1)=C(C
    (=O)N=C2)c3c(Cl)cccc3Cl)c(F)c4; c1cc(c(c
    (c1)Cl)C2=C3C=CC(=NN3C=NC2=O)Sc4ccc(cc4F
    )F)Cl    		 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one
    6200 52Q
    CHEMBL3616847
    ZINC000117707409    		 3 C10 H12 N4 O4 S InChI=1S/C10H12N4O4S/c11-
    10(8(17)18)1-3(19-9-12-2-
    13-14-9)4-5(6(4)10)7(15)1
    6/h2-6H,1,11H2,(H,15,16)(
    H,17,18)(H,12,13,14)/t3-,
    4+,5+,6+,10+/m1/s1;
    YSOWRGMLMZQSBX-AVUIYAGVSA-N    		 N[C@]1(C[C@@H](Sc2n[nH]cn2)[C@H]3[C@@H](
    [C@@H]13)C(O)=O)C(O)=O; C12C(C1C(CC2Sc3n
    ncn3)(C(O)=O)N)C(O)=O; c1[nH]nc(n1)S[C@@
    H]2C[C@]([C@H]3[C@@H]2[C@@H]3C(=O)O)(C(=
    O)O)N; c1[nH]nc(n1)SC2CC(C3C2C3C(=O)O)(C
    (=O)O)N; N[C]1(C[CH](Sc2n[nH]cn2)[CH]3[C
    H]([CH]13)C(O)=O)C(O)=O    		 (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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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