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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    1001
    0V9
    ZINC000032793830    		 128 C37 H72 N O8 P InChI=1S/C37H72NO8P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    3-25-27-29-36(39)43-33-35
    (34-45-47(41,42)44-32-31-
    38)46-37(40)30-28-26-24-2
    2-20-18-16-14-12-10-8-6-4
    -2/h14,16,35H,3-13,15,17-
    34,38H2,1-2H3,(H,41,42)/b
    16-14-/t35-/m1/s1;
    CZOSTDZGCCEZTJ-WMHOIYFHSA-N    		 O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)
    (OCCN)O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCC
    C(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC
    C/C=C\CCCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H
    ](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCC
    CCC; CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)
    (=O)OCCN)OC(=O)CCCCCCCC=CCCCCCC; CCCCCCC
    CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CC
    CCCCCC=CCCCCCC    		 (19R,22S)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda~5~-phosphapentacosan-19-yl (9Z)-hexadec-9-enoate
    1002
    0VA
    CHEMBL2178178
    ZINC000043151687    		 4 C20 H19 Cl2 N5 O2 S InChI=1S/C20H19Cl2N5O2S/c
    1-10-16(18(27-30-10)12-3-
    5-13(29-2)6-4-12)19(28)26
    -20(24)25-9-11-7-14(21)17
    (23)15(22)8-11/h3-8H,9,23
    H2,1-2H3,(H3,24,25,26,28);
    DPJQBOWFYJTIJB-UHFFFAOYSA-N    		 Clc1cc(cc(Cl)c1N)CNC(=[N@H])NC(=O)c3c(sn
    c3c2ccc(OC)cc2)C; [H]/N=C(/NCc1cc(c(c(c1
    )Cl)N)Cl)\NC(=O)c2c(snc2c3ccc(cc3)OC)C;
    Cc1c(c(ns1)c2ccc(cc2)OC)C(=O)NC(=N)NCc3c
    c(c(c(c3)Cl)N)Cl; COc1ccc(cc1)c2nsc(C)c2
    C(=O)NC(=N)NCc3cc(Cl)c(N)c(Cl)c3    		 N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
    1003
    0VB
    CHEMBL2178181
    ZINC000043151686    		 4 C23 H24 Cl N5 O3 S InChI=1S/C23H24ClN5O3S/c1
    -12-9-15(10-18(24)20(12)2
    7-14(3)30)11-26-23(25)28-
    22(31)19-13(2)33-29-21(19
    )16-5-7-17(32-4)8-6-16/h5
    -10H,11H2,1-4H3,(H,27,30)
    (H3,25,26,28,31);
    MQPJKTGBSCCWTI-UHFFFAOYSA-N    		 Cc1cc(cc(c1NC(=O)C)Cl)CNC(=N)NC(=O)c2c(s
    nc2c3ccc(cc3)OC)C; [H]/N=C(\NCc1cc(c(c(c
    1)Cl)NC(=O)C)C)/NC(=O)c2c(snc2c3ccc(cc3)
    OC)C; O=C(Nc1c(cc(cc1Cl)CNC(=[N@H])NC(=O
    )c3c(snc3c2ccc(OC)cc2)C)C)C; COc1ccc(cc1
    )c2nsc(C)c2C(=O)NC(=N)NCc3cc(C)c(NC(C)=O
    )c(Cl)c3    		 N-{N-[4-(acetylamino)-3-chloro-5-methylbenzyl]carbamimidoyl}-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
    1004
    0VC
    CHEMBL2024094
    ZINC000068203257    		 12 C15 H22 N2 O2 InChI=1S/C15H22N2O2/c1-18
    -5-3-11-7-15(11)12-6-14(9
    -16-8-12)19-10-13-2-4-17-
    13/h6,8-9,11,13,15,17H,2-
    5,7,10H2,1H3/t11-,13-,15-
    /m0/s1;
    NMIIKXFGCKOYRV-WHOFXGATSA-N    		 COCC[C@H]1C[C@@H]1c2cc(cnc2)OC[C@@H]3CCN
    3; COCC[C@H]1C[C@@H]1c2cncc(OC[C@@H]3CCN
    3)c2; COCCC1CC1c2cc(cnc2)OCC3CCN3; n2cc(
    OCC1NCC1)cc(c2)C3CC3CCOC; COCC[CH]1C[CH]
    1c2cncc(OC[CH]3CCN3)c2    		 3-[(2S)-azetidin-2-ylmethoxy]-5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridine
    1005
    0VD
    CHEMBL1186772
    ZINC000028647726    		 1 C20 H21 N3 O2 InChI=1S/C20H21N3O2/c21-1
    9(11-17-12-22-14-23-17)20
    (24)10-15-6-8-18(9-7-15)2
    5-13-16-4-2-1-3-5-16/h1-9
    ,12,14,19H,10-11,13,21H2,
    (H,22,23)/t19-/m0/s1;
    JPAWSYOZOLVNBT-IBGZPJMESA-N    		 N[CH](Cc1c[nH]cn1)C(=O)Cc2ccc(OCc3ccccc3
    )cc2; c1ccc(cc1)COc2ccc(cc2)CC(=O)[C@H](
    Cc3c[nH]cn3)N; c1ccc(cc1)COc2ccc(cc2)CC(
    =O)C(Cc3c[nH]cn3)N; N[C@@H](Cc1c[nH]cn1)
    C(=O)Cc2ccc(OCc3ccccc3)cc2; O=C(C(N)Cc1n
    cnc1)Cc3ccc(OCc2ccccc2)cc3    		 (3S)-3-amino-1-[4-(benzyloxy)phenyl]-4-(1H-imidazol-4-yl)butan-2-one
    1006
    0VE
    ZINC000095921241    		 1 C22 H23 N5 O2 InChI=1S/C22H23N5O2/c1-2-
    26(12-13-28)18-8-6-17(7-9
    -18)25-21-22-23-10-11-27(
    22)20(15-24-21)16-4-3-5-1
    9(29)14-16/h3-11,14-15,28
    -29H,2,12-13H2,1H3,(H,24,
    25);
    HNXXZSFGRGLZTI-UHFFFAOYSA-N    		 CCN(CCO)c1ccc(cc1)Nc2c3nccn3c(cn2)c4cccc
    (c4)O; n1c(c3nccn3c(c1)c2cccc(O)c2)Nc4cc
    c(N(CC)CCO)cc4; CCN(CCO)c1ccc(Nc2ncc(n3c
    cnc23)c4cccc(O)c4)cc1    		 3-[8-({4-[ethyl(2-hydroxyethyl)amino]phenyl}amino)imidazo[1,2-a]pyrazin-5-yl]phenol
    1007
    0VF
    CHEMBL4104392
    ZINC000095577955    		 1 C25 H24 N6 O5 S InChI=1S/C25H24N6O5S/c1-3
    5-18-8-7-16(11-19(18)36-2
    )27-21-20-23(37-13-26-20)
    30-25(29-21)31-10-9-17(12
    -31)28-22(32)14-3-5-15(6-
    4-14)24(33)34/h3-8,11,13,
    17H,9-10,12H2,1-2H3,(H,28
    ,32)(H,33,34)(H,27,29,30)
    /t17-/m0/s1;
    GRGCZORIQMQMAN-KRWDZBQOSA-N    		 COc1ccc(cc1OC)Nc2c3c(nc(n2)N4CCC(C4)NC(=
    O)c5ccc(cc5)C(=O)O)scn3; COc1ccc(cc1OC)N
    c2c3c(nc(n2)N4CC[C@@H](C4)NC(=O)c5ccc(cc
    5)C(=O)O)scn3; COc1ccc(Nc2nc(nc3scnc23)N
    4CC[CH](C4)NC(=O)c5ccc(cc5)C(O)=O)cc1OC;
    O=C(O)c1ccc(cc1)C(=O)NC5CCN(c2nc(c3ncsc
    3n2)Nc4ccc(OC)c(OC)c4)C5; COc1ccc(Nc2nc(
    nc3scnc23)N4CC[C@@H](C4)NC(=O)c5ccc(cc5)
    C(O)=O)cc1OC    		 4-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic acid
    1008
    0VG
    CHEMBL3920431
    ZINC000095571748    		 1 C22 H22 N6 InChI=1S/C22H22N6/c1-16-7
    -6-13-27(16)21-11-5-10-20
    (25-21)24-19-15-18(17-8-3
    -2-4-9-17)26-28-14-12-23-
    22(19)28/h2-5,8-12,14-16H
    ,6-7,13H2,1H3,(H,24,25)/t
    16-/m0/s1;
    OLNOLIZABHZSEW-INIZCTEOSA-N    		 C[C@H]1CCCN1c2cccc(n2)Nc3cc(nn4c3ncc4)c5
    ccccc5; C[C@H]1CCCN1c2cccc(Nc3cc(nn4ccnc
    34)c5ccccc5)n2; CC1CCCN1c2cccc(n2)Nc3cc(
    nn4c3ncc4)c5ccccc5; C[CH]1CCCN1c2cccc(Nc
    3cc(nn4ccnc34)c5ccccc5)n2; n1ccn2nc(cc(c
    12)Nc4nc(N3C(C)CCC3)ccc4)c5ccccc5    		 N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phenylimidazo[1,2-b]pyridazin-8-amine
    1009
    0VH
    CHEMBL3237556
    ZINC000095921204    		 1 C18 H25 N7 O InChI=1S/C18H25N7O/c1-2-1
    1-6-5-9-15(21-11)23-14-10
    -16(24-25-17(14)18(20)26)
    22-13-8-4-3-7-12(13)19/h5
    -6,9-10,12-13H,2-4,7-8,19
    H2,1H3,(H2,20,26)(H2,21,2
    2,23,24)/t12-,13+/m0/s1;
    WDVJRXQKCPLXTN-QWHCGFSZSA-N    		 CCc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2
    C(N)=O)n1; CCc1cccc(n1)Nc2cc(nnc2C(=O)N)
    NC3CCCCC3N; CCc1cccc(n1)Nc2cc(nnc2C(=O)N
    )N[C@@H]3CCCC[C@@H]3N; CCc1cccc(Nc2cc(N[
    CH]3CCCC[CH]3N)nnc2C(N)=O)n1; O=C(c2nnc(
    cc2Nc1nc(ccc1)CC)NC3CCCCC3N)N    		 6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(6-ethylpyridin-2-yl)amino]pyridazine-3-carboxamide
    1010
    0VI    		 1 C23 H27 Br F6 N5 O2 InChI=1S/C23H27BrF6N5O2/c
    1-13-18(19-16(36-3)11-15(
    24)12-17(19)37-4)20-31-14
    (2)32-21(35(20)33-13)34(9
    -5-7-22(25,26)27)10-6-8-2
    3(28,29)30/h11-12,18H,5-1
    0H2,1-4H3/t18-/m0/s1;
    JTEILCBGDKXTJU-SFHVURJKSA-N    		 CC1=N[N]2=C(C1c3c(cc(cc3OC)Br)OC)N=C(N=C
    2N(CCCC(F)(F)F)CCCC(F)(F)F)C; COc1cc(Br)
    cc(OC)c1[CH]2C(=N[n]3c2nc(C)nc3N(CCCC(F)
    (F)F)CCCC(F)(F)F)C; COc1cc(Br)cc(OC)c1[C
    @@H]2C(=N[n]3c2nc(C)nc3N(CCCC(F)(F)F)CCC
    C(F)(F)F)C    		 7-(4-bromanyl-2,6-dimethoxy-phenyl)-4,8-dimethyl-~{N},~{N}-bis[4,4,4-tris(fluoranyl)butyl]-1$l^{4},3,5,9-tetrazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-amine
    1011
    0VJ
    CHEMBL1301756    		 32 C18 H14 O4 InChI=1S/C18H14O4/c1-22-1
    2-8-6-11(7-9-12)10-15-16(
    19)13-4-2-3-5-14(13)17(20
    )18(15)21/h2-9,21H,10H2,1
    H3;
    DKOJAMITDVVFPR-UHFFFAOYSA-N    		 COc1ccc(cc1)CC2=C(C(=O)c3ccccc3C2=O)O; O
    =C2c1c(cccc1)C(=O)C(O)=C2Cc3ccc(OC)cc3;
    COc1ccc(CC2=C(O)C(=O)c3ccccc3C2=O)cc1    		 2-hydroxy-3-(4-methoxybenzyl)naphthalene-1,4-dione
    1012
    0VK
    ZINC000038844857    		 1 C30 H38 O4 InChI=1S/C30H38O4/c1-5-8-
    23-16-26(30(33,6-2)7-3)12
    -14-28(23)29-17-27(13-9-2
    1(29)4)34-20-22-10-11-24(
    18-31)25(15-22)19-32/h9-1
    7,31-33H,5-8,18-20H2,1-4H
    3;
    RQEWKYJOEHTLIM-UHFFFAOYSA-N    		 O(c1cc(c(cc1)C)c2ccc(cc2CCC)C(O)(CC)CC)C
    c3ccc(c(c3)CO)CO; CCCc1cc(ccc1c2cc(ccc2C
    )OCc3ccc(c(c3)CO)CO)C(CC)(CC)O; CCCc1cc(
    ccc1c2cc(OCc3ccc(CO)c(CO)c3)ccc2C)C(O)(C
    C)CC    		 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol
    1013
    0VL    		 1 C23 H25 N5 O5 InChI=1S/C23H25N5O5/c1-23
    (2,28-22(32)33-14-16-6-4-
    3-5-7-16)21-26-17(18(29)2
    0(31)27-21)19(30)25-13-10
    -15-8-11-24-12-9-15/h3-9,
    11-12,29H,10,13-14H2,1-2H
    3,(H,25,30)(H,28,32)(H,26
    ,27,31);
    MJJGKQMTUPRYRX-UHFFFAOYSA-N    		 CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCCc2ccncc
    2)NC(=O)OCc3ccccc3; OC1=C(N=C(NC1=O)C(C)
    (C)NC(=O)OCc1ccccc1)C(=O)NCCc1ccncc1; CC
    (C)(NC(=O)OCc1ccccc1)C2=NC(=C(O)C(=O)N2)
    C(=O)NCCc3ccncc3    		 benzyl {2-[(5S)-5-hydroxy-4-oxo-6-{[2-(pyridin-4-yl)ethyl]carbamoyl}-4,5-dihydropyrimidin-2-yl]propan-2-yl}carbamate
    1014
    0VM
    CHEMBL2071607
    ZINC000084671611    		 1 C20 H12 F3 N5 O InChI=1S/C20H12F3N5O/c21-
    20(22,23)15-2-1-9-25-18(1
    5)29-14-6-4-13(5-7-14)26-
    19-27-16-8-3-12(11-24)10-
    17(16)28-19/h1-10H,(H2,26
    ,27,28);
    GAHCTGQCJXQYNK-UHFFFAOYSA-N    		 FC(F)(F)c4cccnc4Oc1ccc(cc1)Nc3nc2ccc(C#N
    )cc2n3; FC(F)(F)c1cccnc1Oc2ccc(Nc3[nH]c4
    cc(ccc4n3)C#N)cc2; c1cc(c(nc1)Oc2ccc(cc2
    )Nc3[nH]c4cc(ccc4n3)C#N)C(F)(F)F    		 2-[(4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amino]-1H-benzimidazole-6-carbonitrile
    1015
    0VN
    CHEMBL2071612
    ZINC000082740559    		 1 C18 H18 N4 InChI=1S/C18H18N4/c1-18(2
    ,3)13-5-7-14(8-6-13)20-17
    -21-15-9-4-12(11-19)10-16
    (15)22-17/h4-10H,1-3H3,(H
    2,20,21,22);
    BQPYYTDDPDJCGA-UHFFFAOYSA-N    		 N#Cc2ccc3nc(Nc1ccc(cc1)C(C)(C)C)nc3c2; C
    C(C)(C)c1ccc(Nc2[nH]c3cc(ccc3n2)C#N)cc1;
    CC(C)(C)c1ccc(cc1)Nc2[nH]c3cc(ccc3n2)C#
    N    		 2-[(4-tert-butylphenyl)amino]-1H-benzimidazole-6-carbonitrile
    1016
    0VO    		 1 C26 H34 O4 InChI=1S/C26H34O4/c1-4-21
    (10-8-14-26(29,5-2)6-3)22
    -9-7-11-25(16-22)30-19-20
    -12-13-23(17-27)24(15-20)
    18-28/h7-16,27-29H,4-6,17
    -19H2,1-3H3/b14-8?,21-10-;
    ZPQGIRYXMGFFNL-PKSQTMKJSA-N    		 O(c1cc(ccc1)/C(=C\C=C\C(O)(CC)CC)CC)Cc2c
    cc(c(c2)CO)CO; CC/C(=C/C=C\C(O)(CC)CC)c1
    cccc(OCc2ccc(CO)c(CO)c2)c1; CCC(=CC=CC(O
    )(CC)CC)c1cccc(OCc2ccc(CO)c(CO)c2)c1; CC
    C(=CC=CC(CC)(CC)O)c1cccc(c1)OCc2ccc(c(c2
    )CO)CO    		 (4E,6Z)-7-(3-{[3,4-bis(hydroxymethyl)benzyl]oxy}phenyl)-3-ethylnona-4,6-dien-3-ol
    1017
    0VP
    CHEMBL2171449
    ZINC000034377358    		 2 C31 H40 O4 InChI=1S/C31H40O4/c1-5-9-
    24-17-27(31(34,7-3)8-4)13
    -15-29(24)30-18-28(14-12-
    23(30)6-2)35-21-22-10-11-
    25(19-32)26(16-22)20-33/h
    10-18,32-34H,5-9,19-21H2,
    1-4H3;
    SMKNKOCYSYNJHN-UHFFFAOYSA-N    		 O(c1cc(c(cc1)CC)c2ccc(cc2CCC)C(O)(CC)CC)
    Cc3ccc(c(c3)CO)CO; CCCc1cc(ccc1c2cc(ccc2
    CC)OCc3ccc(c(c3)CO)CO)C(CC)(CC)O; CCCc1c
    c(ccc1c2cc(OCc3ccc(CO)c(CO)c3)ccc2CC)C(O
    )(CC)CC    		 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-ethyl-2-propylbiphenyl-4-yl)pentan-3-ol
    1018
    0VQ
    CHEMBL2171447
    ZINC000004847300    		 2 C25 H26 F6 O3 InChI=1S/C25H26F6O3/c1-2-
    19(7-4-12-23(34,24(26,27)
    28)25(29,30)31)20-6-3-5-1
    7(13-20)8-9-18-10-11-21(1
    5-32)22(14-18)16-33/h3-7,
    10-14,32-34H,2,8-9,15-16H
    2,1H3/b12-4+,19-7+;
    GDMSFPQHUTVPQR-XFNPMVETSA-N    		 CC/C(=C\C=C\C(C(F)(F)F)(C(F)(F)F)O)/c1cc
    cc(c1)CCc2ccc(c(c2)CO)CO; CC\C(=C/C=C/C(
    O)(C(F)(F)F)C(F)(F)F)c1cccc(CCc2ccc(CO)c
    (CO)c2)c1; CCC(=CC=CC(O)(C(F)(F)F)C(F)(F
    )F)c1cccc(CCc2ccc(CO)c(CO)c2)c1; FC(F)(F
    )C(O)(/C=C/C=C(/c1cccc(c1)CCc2cc(c(cc2)C
    O)CO)CC)C(F)(F)F; CCC(=CC=CC(C(F)(F)F)(C
    (F)(F)F)O)c1cccc(c1)CCc2ccc(c(c2)CO)CO    		 (3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phenyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol
    1019
    0VR
    ZINC000002047809    		 1 C12 H18 N O9 P InChI=1S/C12H18NO9P/c14-9
    (11(16)10(15)6-22-23(19,2
    0)21)5-13-8-4-2-1-3-7(8)1
    2(17)18/h1-4,9-11,13-16H,
    5-6H2,(H,17,18)(H2,19,20,
    21)/t9-,10+,11-/m0/s1;
    AULMJMUNCOBRHC-AXFHLTTASA-N    		 O=P(O)(O)OCC(O)C(O)C(O)CNc1ccccc1C(=O)O;
    O[CH](CNc1ccccc1C(O)=O)[CH](O)[CH](O)CO
    [P](O)(O)=O; O[C@@H](CNc1ccccc1C(O)=O)[C
    @H](O)[C@H](O)CO[P](O)(O)=O; c1ccc(c(c1)
    C(=O)O)NCC(C(C(COP(=O)(O)O)O)O)O; c1ccc(
    c(c1)C(=O)O)NC[C@@H]([C@@H]([C@@H](COP(=
    O)(O)O)O)O)O    		 1-(O-carboxy-phenylamino)-1-deoxy-D-ribulose-5-phosphate;
    1-[(2-carboxyphenyl)amino]-1-deoxy-5-O-phosphono-D-ribitol
    1020
    0VS
    CHEMBL411532
    ZINC000013546679    		 2 C21 H23 N3 O8 S InChI=1S/C21H23N3O8S/c1-1
    0-17(28)11-4-2-3-5-12(11)
    18(29)19(10)33-9-14(20(30
    )23-8-16(26)27)24-15(25)7
    -6-13(22)21(31)32/h2-5,13
    -14H,6-9,22H2,1H3,(H,23,3
    0)(H,24,25)(H,26,27)(H,31
    ,32)/t13-,14-/m0/s1;
    BWKXZXMVXPXYDF-KBPBESRZSA-N    		 CC1=C(C(=O)c2ccccc2C1=O)SCC(C(=O)NCC(=O)
    O)NC(=O)CCC(C(=O)O)N; CC1=C(C(=O)c2ccccc
    2C1=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@
    @H](C(=O)O)N; CC1=C(SC[CH](NC(=O)CC[CH](
    N)C(O)=O)C(=O)NCC(O)=O)C(=O)c2ccccc2C1=O
    ; O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC2
    =C(C(=O)c1c(cccc1)C2=O)C; CC1=C(SC[C@H](
    NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=
    O)c2ccccc2C1=O    		 L-gamma-glutamyl-S-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-L-cysteinylglycine
    1021
    0VT
    CHEMBL46340
    ZINC000000896810    		 2 C8 H14 O InChI=1S/C8H14O/c1-7(2)5-
    4-6-8(3)9/h5H,4,6H2,1-3H3;
    UHEPJGULSIKKTP-UHFFFAOYSA-N    		 CC(C)=CCCC(C)=O; CC(=CCCC(=O)C)C; O=C(C)
    CC\C=C(/C)C    		 6-methylhept-5-en-2-one;
    6-methyl-5-hepten-2-one
    1022
    0VU
    CHEMBL2158842
    ZINC000095580584    		 1 C22 H23 N5 O3 S InChI=1S/C22H23N5O3S/c23-
    31(29,30)19-9-7-18(8-10-1
    9)25-22-24-12-11-20(26-22
    )16-5-4-6-17(15-16)21(28)
    27-13-2-1-3-14-27/h4-12,1
    5H,1-3,13-14H2,(H2,23,29,
    30)(H,24,25,26);
    AMGRGTYETFMYTK-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)N2CCCCC2)c3ccnc(n3)Nc4cc
    c(cc4)S(=O)(=O)N; N[S](=O)(=O)c1ccc(Nc2n
    ccc(n2)c3cccc(c3)C(=O)N4CCCCC4)cc1; O=C(
    c3cccc(c1nc(ncc1)Nc2ccc(cc2)S(=O)(=O)N)c
    3)N4CCCCC4    		 4-({4-[3-(piperidin-1-ylcarbonyl)phenyl]pyrimidin-2-yl}amino)benzenesulfonamide
    1023
    0VV
    ZINC000095921354    		 4 C8 H10 N4 O2 S InChI=1S/C8H10N4O2S/c9-15
    (13,14)12-8-10-5-6-3-1-2-
    4-7(6)11-8/h1-4H,5H2,(H2,
    9,13,14)(H2,10,11,12);
    NQQBFHZTZMKZCO-UHFFFAOYSA-N    		 c1ccc2c(c1)CN/C(=N\S(=O)(=O)N)/N2; N[S](
    =O)(=O)N=C1NCc2ccccc2N1; O=S(=O)(/N=C2/N
    c1c(cccc1)CN2)N; c1ccc2c(c1)CNC(=NS(=O)(
    =O)N)N2    		 N-[(2E)-3,4-dihydroquinazolin-2(1H)-ylidene]sulfuric diamide
    1024
    0VW
    ZINC000095921355    		 1 C4 H10 N4 O2 S InChI=1S/C4H10N4O2S/c5-11
    (9,10)8-4-6-2-1-3-7-4/h1-
    3H2,(H2,5,9,10)(H2,6,7,8);
    WLZUIFLLOQXTPI-UHFFFAOYSA-N    		 C1CNC(=NS(=O)(=O)N)NC1; O=S(=O)(/N=C1\NC
    CCN1)N; N[S](=O)(=O)N=C1NCCCN1    		 N-(tetrahydropyrimidin-2(1H)-ylidene)sulfuric diamide
    1025
    0VX
    ZINC000039121673    		 1 C3 H7 N3 O3 S InChI=1S/C3H7N3O3S/c4-10(
    7,8)6-3-5-1-2-9-3/h1-2H2,
    (H,5,6)(H2,4,7,8);
    DZVNFECQEPNTMT-UHFFFAOYSA-N    		 N[S](=O)(=O)N=C1NCCO1; O=S(=O)(/N=C1\OCC
    N1)N; C1COC(=NS(=O)(=O)N)N1; C1CO/C(=N\S
    (=O)(=O)N)/N1    		 N-[(2Z)-1,3-oxazolidin-2-ylidene]sulfuric diamide
    1026
    0VY    		 1 C5 H12 N4 O2 S InChI=1S/C5H12N4O2S/c6-5(
    8-12(7,10)11)9-3-1-2-4-9/
    h1-4H2,(H2,6,8)(H2,7,10,1
    1);
    RHOZLXBMABFVBY-UHFFFAOYSA-N    		 C1CCN(C1)/C(=N/S(=O)(=O)N)/N; O=S(=O)(/N
    =C(\N)N1CCCC1)N; C1CCN(C1)C(=NS(=O)(=O)N
    )N; NC(=N[S](N)(=O)=O)N1CCCC1    		 N'-sulfamoylpyrrolidine-1-carboximidamide
    1027
    0VZ
    ZINC000095921251    		 1 C6 H11 N3 O4 S2 InChI=1S/C6H11N3O4S2/c1-2
    -13-5(10)4-3-14-6(8-4)9-1
    5(7,11)12/h4H,2-3H2,1H3,(
    H,8,9)(H2,7,11,12)/t4-/m0
    /s1;
    JQTAIDJUEICDHW-BYPYZUCNSA-N    		 CCOC(=O)[CH]1CSC(N1)=N[S](N)(=O)=O; CCOC
    (=O)[C@@H]1CSC(N1)=N[S](N)(=O)=O; CCOC(=
    O)C1CSC(=NS(=O)(=O)N)N1; CCOC(=O)[C@@H]1
    CS/C(=N\S(=O)(=O)N)/N1; O=S(=O)(/N=C1\SC
    C(C(=O)OCC)N1)N    		 ethyl (2Z,4R)-2-(sulfamoylimino)-1,3-thiazolidine-4-carboxylate
    1028
    0W0
    ZINC000098207879    		 1 C22 H24 N8 O13 S2 InChI=1S/C22H24N8O13S2/c1
    -22(2,20(36)37)43-28-17(1
    2-8-44-21(23)26-12)19(35)
    25-11(7-31)10(29-45(39,40
    )41)5-24-18(34)16-3-9(27-
    42-16)13-4-14(32)15(33)6-
    30(13)38/h3-4,6-8,10-11,2
    9,33,38H,5H2,1-2H3,(H2,23
    ,26)(H,24,34)(H,25,35)(H,
    36,37)(H,39,40,41)/b28-17
    -/t10-,11-/m1/s1;
    OFOVQVNKWTUULV-NEEHKMPWSA-N    		 CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C
    @H](C=O)[C@@H](CNC(=O)c2cc(no2)C3=CC(=O)
    C(=CN3O)O)NS(=O)(=O)O; O=C1C=C(N(O)C=C1O
    )c2noc(c2)C(=O)NCC(NS(=O)(=O)O)C(C=O)NC(
    =O)C(=N\OC(C(=O)O)(C)C)/c3nc(sc3)N; CC(C
    )(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O)C(C
    NC(=O)c2cc(no2)C3=CC(=O)C(=CN3O)O)NS(=O)
    (=O)O; CC(C)(ON=C(C(=O)N[CH](C=O)[CH](CN
    C(=O)c1onc(c1)C2=CC(=O)C(=CN2O)O)N[S](O)
    (=O)=O)c3csc(N)n3)C(O)=O; CC(C)(O\N=C(C(
    =O)N[C@H](C=O)[C@@H](CNC(=O)c1onc(c1)C2=
    CC(=O)C(=CN2O)O)N[S](O)(=O)=O)\c3csc(N)n
    3)C(O)=O    		 (4R,5S,8Z)-8-(2-amino-1,3-thiazol-4-yl)-1-[3-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-1,2-oxazol-5-yl]-5-formyl-11,11-dimethyl-1,7-dioxo-4-(sulfoamino)-10-oxa-2,6,9-triazadodec-8-en-12-oic acid
    1029
    0W1
    ZINC000000158973    		 3 C8 H8 N2 O2 S InChI=1S/C8H8N2O2S/c1-4-5
    -3-6(8(11)12)13-7(5)10(2)
    9-4/h3H,1-2H3,(H,11,12);
    QRANSYHQSVJLHX-UHFFFAOYSA-N    		 O=C(O)c1sc2c(c1)c(nn2C)C; Cn1nc(C)c2cc(s
    c12)C(O)=O; Cc1c2cc(sc2n(n1)C)C(=O)O    		 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
    1030
    0W2    		 2 C29 H34 Cl F N4 O2 InChI=1S/C29H34ClFN4O2/c1
    -17(32-29(37)33-27-20-13-
    18-12-19(15-20)16-21(27)1
    4-18)28(36)34-11-10-25(22
    -6-2-3-7-23(22)30)35(34)2
    6-9-5-4-8-24(26)31/h2-9,1
    7-21,25,27H,10-16H2,1H3,(
    H2,32,33,37)/t17-,18-,19+
    ,20-,21+,25+,27-/m0/s1;
    LXBLKHIMAYSNHU-XIQYYDOXSA-N    		 C[C@H](NC(=O)NC1C2CC3CC(C2)CC1C3)C(=O)N4
    CC[C@@H](N4c5ccccc5F)c6ccccc6Cl; CC(C(=O
    )N1CCC(N1c2ccccc2F)c3ccccc3Cl)NC(=O)NC4C
    5CC6CC(C5)CC4C6; C[C@@H](C(=O)N1CC[C@@H]
    (N1c2ccccc2F)c3ccccc3Cl)NC(=O)NC4C5CC6CC
    (C5)CC4C6; C[CH](NC(=O)NC1C2CC3CC(C2)CC1
    C3)C(=O)N4CC[CH](N4c5ccccc5F)c6ccccc6Cl;
    O=C(N3N(c1c(F)cccc1)C(c2ccccc2Cl)CC3)C(
    NC(=O)NC6C4CC5CC(C4)CC6C5)C    		 1-{(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(2-fluorophenyl)pyrazolidin-1-yl]-1-oxopropan-2-yl}-3-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]urea
    1031
    0W3
    ZINC000098207881    		 1 C41 H72 O9 InChI=1S/C41H72O9/c1-25(2
    1-29(5)34(43)24-35(44)30(
    6)22-27(3)20-26(2)14-15-3
    8(46)47)12-11-13-28(4)39(
    48)31(7)36(45)23-33-16-18
    -41(10,49-33)37-17-19-40(
    9,50-37)32(8)42/h11,13,25
    -33,36-37,39,42,45,48H,12
    ,14-24H2,1-10H3,(H,46,47)
    /b13-11-/t25-,26-,27+,28-
    ,29-,30+,31+,32-,33+,36+,
    37-,39-,40+,41+/m1/s1;
    OQWWWMDCZGMEFT-PUAVNTAHSA-N    		 C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)C
    C(=O)[C@H](C)C[C@H](C)C/C=C\[C@@H](C)[C@
    H]([C@@H](C)[C@H](C[C@@H]1CC[C@@](O1)(C)
    [C@H]2CC[C@@](O2)(C)[C@@H](C)O)O)O; CC(C
    CC(=O)O)CC(C)CC(C)C(=O)CC(=O)C(C)CC(C)CC
    =CC(C)C(C(C)C(CC1CCC(O1)(C)C2CCC(O2)(C)C
    (C)O)O)O; C[CH](CCC(O)=O)C[CH](C)C[CH](C
    )C(=O)CC(=O)[CH](C)C[CH](C)CC=C[CH](C)[C
    H](O)[CH](C)[CH](O)C[CH]1CC[C](C)(O1)[CH
    ]2CC[C](C)(O2)[CH](C)O; C[C@H](CCC(O)=O)
    C[C@H](C)C[C@H](C)C(=O)CC(=O)[C@H](C)C[C
    @H](C)C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[
    C@@H](O)C[C@@H]1CC[C@](C)(O1)[C@H]2CC[C@
    ](C)(O2)[C@@H](C)O; O=C(O)CCC(C)CC(C)CC(
    C(=O)CC(=O)C(C)CC(C)C/C=C\C(C)C(O)C(C)C(
    O)CC2OC(C1OC(CC1)(C(O)C)C)(C)CC2)C    		 (4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid;
    Ionomycin
    1032
    0W4    		 2 C19 H16 Cl2 N4 O InChI=1S/C19H16Cl2N4O/c20
    -15-7-3-1-5-13(15)11-24-1
    8-17(22-9-10-23-18)19(26)
    25-12-14-6-2-4-8-16(14)21
    /h1-10H,11-12H2,(H,23,24)
    (H,25,26);
    ODVHBUXWRYPLHQ-UHFFFAOYSA-N    		 c1ccc(c(c1)CNc2c(nccn2)C(=O)NCc3ccccc3Cl
    )Cl; Clc1ccccc1CNC(=O)c2nccnc2NCc3ccccc3
    Cl    		 ~{N}-[(2-chlorophenyl)methyl]-3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide
    1033
    0W5
    ZINC000033992458    		 0 C13 H22 O2 InChI=1S/C13H22O2/c1-12(2
    )10-8-6-4-3-5-7-9-11-13(1
    4)15/h5,7,9,11-12H,3-4,6,
    8,10H2,1-2H3,(H,14,15)/b7
    -5+,11-9+;
    WJLRHDFJRFVDLR-JEGFTUTRSA-N    		 CC(C)CCCCCC=CC=CC(=O)O; CC(C)CCCCCC=CC=C
    C(O)=O; CC(C)CCCCC/C=C/C=C/C(O)=O; O=C(O
    )\C=C\C=C\CCCCCC(C)C; CC(C)CCCCC/C=C/C=C
    /C(=O)O    		 (2E,4E)-11-methyldodeca-2,4-dienoic acid
    1034
    0W6
    CHEMBL284327
    ZINC000003581353    		 0 C5 H11 N O2 InChI=1S/C5H11NO2/c1-4(6)
    2-3-5(7)8/h4H,2-3,6H2,1H3
    ,(H,7,8)/t4-/m0/s1;
    ABSTXSZPGHDTAF-BYPYZUCNSA-N    		 C[C@H](N)CCC(O)=O; CC(CCC(=O)O)N; C[C@@H
    ](CCC(=O)O)N; C[CH](N)CCC(O)=O; O=C(O)CC
    C(N)C    		 (4S)-4-aminopentanoic acid;
    (2E,4S)-4-aminopent-2-enoic acid, Bound form
    1035
    0W7
    CHEMBL2064419
    ZINC000084758862    		 1 C16 H18 N4 O3 InChI=1S/C16H18N4O3/c21-1
    5(17-12-4-2-1-3-5-12)10-1
    3-18-14(11-16(22)19-13)20
    -6-8-23-9-7-20/h1-5,11H,6
    -10H2,(H,17,21)(H,18,19,2
    2);
    FPFCFOIMTFHSNY-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)CC2=NC(=CC(=O)N2)N3CCOCC
    3; O=C1C=C(N=C(N1)CC(=O)Nc2ccccc2)N3CCOC
    C3; O=C(CC1=NC(=CC(=O)N1)N2CCOCC2)Nc3ccc
    cc3    		 2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]-N-phenylacetamide
    1036
    0W8
    CHEMBL452887
    ZINC000002564009    		 1 C9 H10 N2 O InChI=1S/C9H10N2O/c1-2-11
    -8-6-4-3-5-7(8)10-9(11)12
    /h3-6H,2H2,1H3,(H,10,12);
    CXUCKELNYMZTRT-UHFFFAOYSA-N    		 CCN1c2ccccc2NC1=O; CCN1C(=O)Nc2ccccc12;
    O=C2Nc1ccccc1N2CC    		 1-ethyl-1,3-dihydro-2H-benzimidazol-2-one
    1037
    0WA
    ZINC000095920680    		 1 C14 H10 F N3 O S InChI=1S/C14H10FN3OS/c15-
    10-1-2-13(19)11(7-10)17-1
    4-18-12(8-20-14)9-3-5-16-
    6-4-9/h1-8,19H,(H,17,18);
    RMWZRYBJQMKPMA-UHFFFAOYSA-N    		 c1cc(c(cc1F)Nc2nc(cs2)c3ccncc3)O; Fc1cc(
    c(O)cc1)Nc2nc(cs2)c3ccncc3; Oc1ccc(F)cc1
    Nc2scc(n2)c3ccncc3    		 4-fluoro-2-{[4-(pyridin-4-yl)-1,3-thiazol-2-yl]amino}phenol
    1038
    0WB
    ZINC000095920706    		 1 C16 H10 F N3 O S InChI=1S/C16H10FN3OS/c17-
    12-4-5-15(21)13(7-12)19-1
    6-20-14(9-22-16)11-3-1-2-
    10(6-11)8-18/h1-7,9,21H,(
    H,19,20);
    WLSORBAAVBPTGJ-UHFFFAOYSA-N    		 Oc1ccc(F)cc1Nc2scc(n2)c3cccc(c3)C#N; N#C
    c3cccc(c1nc(sc1)Nc2c(O)ccc(F)c2)c3; c1cc
    (cc(c1)c2csc(n2)Nc3cc(ccc3O)F)C#N    		 3-{2-[(5-fluoro-2-hydroxyphenyl)amino]-1,3-thiazol-4-yl}benzonitrile
    1039
    0WC
    CHEMBL4552922
    ZINC000095920531    		 2 C19 H16 Cl N5 O S InChI=1S/C19H16ClN5OS/c1-
    19(26,17-22-7-9-27-17)6-4
    -12-2-3-13-5-8-25(15(13)1
    0-12)16-14(20)11-23-18(21
    )24-16/h2-3,7,9-11,26H,5,
    8H2,1H3,(H2,21,23,24)/t19
    -/m1/s1;
    OKFYOOFXVBCIIP-LJQANCHMSA-N    		 C[C](O)(C#Cc1ccc2CCN(c2c1)c3nc(N)ncc3Cl)
    c4sccn4; Clc1cnc(nc1N4c3c(ccc(C#CC(O)(c2
    nccs2)C)c3)CC4)N; CC(C#Cc1ccc2c(c1)N(CC2
    )c3c(cnc(n3)N)Cl)(c4nccs4)O; C[C@@](O)(C
    #Cc1ccc2CCN(c2c1)c3nc(N)ncc3Cl)c4sccn4;
    C[C@@](C#Cc1ccc2c(c1)N(CC2)c3c(cnc(n3)N)
    Cl)(c4nccs4)O    		 (2R)-4-[1-(2-amino-5-chloropyrimidin-4-yl)-2,3-dihydro-1H-indol-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
    1040
    0WD
    ZINC000085629102    		 4 C21 H30 N7 O17 P3 InChI=1S/C21H30N7O17P3/c2
    2-17-12-19(25-7-24-17)28(
    8-26-12)21-15(31)16(44-46
    (33,34)35)11(43-21)6-41-4
    8(38,39)45-47(36,37)40-5-
    10-13(29)14(30)20(42-10)2
    7-3-1-2-9(4-27)18(23)32/h
    1,3-4,7-8,10-11,13-16,20-
    21,29-31H,2,5-6H2,(H2,23,
    32)(H,36,37)(H,38,39)(H2,
    22,24,25)(H2,33,34,35)/t1
    0-,11-,13-,14-,15-,16-,20
    -,21-/m1/s1;
    ONOVTRNLNDQWGA-NNYOXOHSSA-N    		 NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O
    )O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O[P
    ](O)(O)=O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
    ; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O
    )OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)
    N)O)O)OP(=O)(O)O)O)N; NC(=O)C1=CN(C=CC1)
    [C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[
    C@H]3O[C@H]([C@H](O)[C@@H]3O[P](O)(O)=O)
    n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O; c1nc(
    c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O
    3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H
    ]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)OP(=O
    )(O)O)O)N
    1041
    0WE
    ZINC000095921071    		 19 C22 H23 N3 O3 InChI=1S/C22H23N3O3/c1-14
    -17-5-3-4-6-18(17)28-19(1
    4)13-25(2)21(27)10-7-15-1
    1-16-8-9-20(26)24-22(16)2
    3-12-15/h3-6,11-12H,7-10,
    13H2,1-2H3,(H,23,24,26);
    WDNCPCMRTFYNIQ-UHFFFAOYSA-N    		 Cc1c2ccccc2oc1CN(C)C(=O)CCc3cc4c(nc3)NC(
    =O)CC4; O=C2Nc1ncc(cc1CC2)CCC(=O)N(C)Cc4
    oc3ccccc3c4C; CN(Cc1oc2ccccc2c1C)C(=O)CC
    c3cnc4NC(=O)CCc4c3    		 N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)propanamide
    1042
    0WF
    CHEMBL2180072
    ZINC000072315711    		 2 C21 H25 N5 O2 InChI=1S/C21H25N5O2/c1-14
    (25-12-17(13-25)28-16-9-3
    -2-4-10-16)19-23-20-18(21
    (27)24-19)11-22-26(20)15-
    7-5-6-8-15/h2-4,9-11,14-1
    5,17H,5-8,12-13H2,1H3,(H,
    23,24,27)/t14-/m1/s1;
    KKFKLLKJGDFZBA-CQSZACIVSA-N    		 C[C@H](C1=Nc2c(cnn2C3CCCC3)C(=O)N1)N4CC(
    C4)Oc5ccccc5; C[CH](N1C[CH](C1)Oc2ccccc2
    )C3=Nc4n(ncc4C(=O)N3)C5CCCC5; CC(C1=Nc2c
    (cnn2C3CCCC3)C(=O)N1)N4CC(C4)Oc5ccccc5;
    O=C1NC(=Nc2c1cnn2C3CCCC3)C(N5CC(Oc4ccccc
    4)C5)C; C[C@@H](N1C[C@H](C1)Oc2ccccc2)C3
    =Nc4n(ncc4C(=O)N3)C5CCCC5    		 1-cyclopentyl-6-[(1R)-1-(3-phenoxyazetidin-1-yl)ethyl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    1043
    0WG
    CHEMBL2159182
    ZINC000035967791    		 4 C16 H16 Br N5 O2 InChI=1S/C16H16BrN5O2/c1-
    21-14-12(15(23)22(2)16(21
    )24)11(9(7-18)13(19)20-14
    )8-5-3-4-6-10(8)17/h3-6H,
    7,18H2,1-2H3,(H2,19,20);
    JGBNONXELAWFNR-UHFFFAOYSA-N    		 Brc1ccccc1c3c(c(nc2c3C(=O)N(C(=O)N2C)C)N
    )CN; CN1c2c(c(c(c(n2)N)CN)c3ccccc3Br)C(=
    O)N(C1=O)C; CN1C(=O)N(C)c2nc(N)c(CN)c(c3
    ccccc3Br)c2C1=O    		 7-amino-6-(aminomethyl)-5-(2-bromophenyl)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
    1044
    0WH
    CHEMBL2171124
    ZINC000095550949    		 1 C24 H20 F3 N5 O InChI=1S/C24H20F3N5O/c1-3
    1-12-18(21-22(28)29-13-30
    -23(21)31)15-5-6-19-16(11
    -15)7-8-32(19)20(33)10-14
    -3-2-4-17(9-14)24(25,26)2
    7/h2-6,9,11-13H,7-8,10H2,
    1H3,(H2,28,29,30);
    SIXVRXARNAVBTC-UHFFFAOYSA-N    		 Cn1cc(c2ccc3N(CCc3c2)C(=O)Cc4cccc(c4)C(F
    )(F)F)c5c(N)ncnc15; Cn1cc(c2c1ncnc2N)c3c
    cc4c(c3)CCN4C(=O)Cc5cccc(c5)C(F)(F)F; FC
    (F)(F)c1cccc(c1)CC(=O)N3c2ccc(cc2CC3)c5c
    4c(ncnc4n(c5)C)N    		 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
    1045
    0WK    		 6 C6 H13 O8 P InChI=1S/C6H13O8P/c7-3-1-
    13-4(6(9)5(3)8)2-14-15(10
    ,11)12/h3-9H,1-2H2,(H2,10
    ,11,12)/t3-,4+,5+,6+/m0/s
    1;
    KAJAXXUCVJFKFM-SLPGGIOYSA-N    		 C1C(C(C(C(O1)COP(=O)(O)O)O)O)O; O[C@H]1C
    O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O;
    O=P(O)(O)OCC1OCC(O)C(O)C1O; C1[C@@H]([C@
    H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O)O; O[
    CH]1CO[CH](CO[P](O)(O)=O)[CH](O)[CH]1O    		 1,5-anhydro-6-O-phosphono-D-glucitol
    1046
    0WL
    CHEMBL2180070
    ZINC000072284432    		 2 C19 H23 N7 O InChI=1S/C19H23N7O/c1-12(
    25-10-13(11-25)17-20-7-4-
    8-21-17)16-23-18-15(19(27
    )24-16)9-22-26(18)14-5-2-
    3-6-14/h4,7-9,12-14H,2-3,
    5-6,10-11H2,1H3,(H,23,24,
    27)/t12-/m1/s1;
    HJXAXXUTIBEZHT-GFCCVEGCSA-N    		 C[C@H](C1=Nc2c(cnn2C3CCCC3)C(=O)N1)N4CC(
    C4)c5ncccn5; O=C1NC(=Nc2c1cnn2C3CCCC3)C(
    N5CC(c4ncccn4)C5)C; C[C@@H](N1C[C@@H](C1
    )c2ncccn2)C3=Nc4n(ncc4C(=O)N3)C5CCCC5; C
    [CH](N1C[CH](C1)c2ncccn2)C3=Nc4n(ncc4C(=
    O)N3)C5CCCC5; CC(C1=Nc2c(cnn2C3CCCC3)C(=
    O)N1)N4CC(C4)c5ncccn5    		 1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-yl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    1047
    0WM
    CHEMBL1173655
    DB08916
    ZINC000003976838    		 2 C24 H25 Cl F N5 O3 InChI=1S/C24H25ClFN5O3/c1
    -31(2)8-3-4-23(32)30-21-1
    1-17-20(12-22(21)34-16-7-
    9-33-13-16)27-14-28-24(17
    )29-15-5-6-19(26)18(25)10
    -15/h3-6,10-12,14,16H,7-9
    ,13H2,1-2H3,(H,30,32)(H,2
    7,28,29)/b4-3+/t16-/m0/s1;
    ULXXDDBFHOBEHA-CWDCEQMOSA-N    		 CN(C)CC=CC(=O)Nc1cc2c(cc1OC3CCOC3)ncnc2N
    c4ccc(c(c4)Cl)F; CN(C)C/C=C/C(=O)Nc1cc2c
    (cc1O[C@H]3CCOC3)ncnc2Nc4ccc(c(c4)Cl)F;
    Fc1ccc(cc1Cl)Nc4ncnc3cc(OC2CCOC2)c(cc34)
    NC(=O)/C=C/CN(C)C; CN(C)CC=CC(=O)Nc1cc2c
    (Nc3ccc(F)c(Cl)c3)ncnc2cc1O[CH]4CCOC4; C
    N(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)
    ncnc2cc1O[C@H]4CCOC4    		 (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide;
    Afatinib
    1048
    0WN
    ZINC000098207882    		 3 C24 H27 Cl F N5 O3 InChI=1S/C24H27ClFN5O3/c1
    -31(2)8-3-4-23(32)30-21-1
    1-17-20(12-22(21)34-16-7-
    9-33-13-16)27-14-28-24(17
    )29-15-5-6-19(26)18(25)10
    -15/h5-6,10-12,14,16H,3-4
    ,7-9,13H2,1-2H3,(H,30,32)
    (H,27,28,29)/t16-/m0/s1;
    JSENTLOBWVHLNR-INIZCTEOSA-N    		 CN(C)CCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)nc
    nc2cc1O[CH]4CCOC4; CN(C)CCCC(=O)Nc1cc2c(
    cc1OC3CCOC3)ncnc2Nc4ccc(c(c4)Cl)F; Fc1cc
    c(cc1Cl)Nc4ncnc3cc(OC2CCOC2)c(cc34)NC(=O
    )CCCN(C)C; CN(C)CCCC(=O)Nc1cc2c(Nc3ccc(F
    )c(Cl)c3)ncnc2cc1O[C@H]4CCOC4; CN(C)CCCC
    (=O)Nc1cc2c(cc1O[C@H]3CCOC3)ncnc2Nc4ccc(
    c(c4)Cl)F    		 N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butanamide;
    Afatinib, bound form
    1049
    0WO    		 5 C19 H21 N3 O6 S InChI=1S/C19H21N3O6S/c1-9
    -11(12(22-28-9)10-7-5-4-6
    -8-10)15(23)20-13(17(24)2
    5)16-21-14(18(26)27)19(2,
    3)29-16/h4-8,13-14,16,21H
    ,1-3H3,(H,20,23)(H,24,25)
    (H,26,27)/t13-,14-,16+/m0
    /s1;
    JCHZLBSPYSDECZ-OFQRWUPVSA-N    		 Cc1c(c(no1)c2ccccc2)C(=O)NC(C3NC(C(S3)(C
    )C)C(=O)O)C(=O)O; Cc1c(c(no1)c2ccccc2)C(
    =O)N[C@@H]([C@@H]3N[C@H](C(S3)(C)C)C(=O)
    O)C(=O)O; Cc1onc(c2ccccc2)c1C(=O)N[CH]([
    CH]3N[CH](C(O)=O)C(C)(C)S3)C(O)=O; Cc1on
    c(c2ccccc2)c1C(=O)N[C@@H]([C@@H]3N[C@@H]
    (C(O)=O)C(C)(C)S3)C(O)=O; O=C(NC(C(=O)O)
    C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2)C    		 (2R,4S)-2-[(R)-carboxy{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carbo xylic acid;
    Oxacillin, hydroxylated form
    1050
    0WP
    CHEMBL2153510
    ZINC000095577709    		 2 C25 H20 F2 N6 O3 InChI=1S/C25H20F2N6O3/c1-
    25(2,12-28)14-6-4-5-13(9-
    14)22(34)31-18-8-7-17(26)
    19(20(18)27)23(35)30-15-1
    0-16-21(29-11-15)32-33-24
    (16)36-3/h4-11H,1-3H3,(H,
    30,35)(H,31,34)(H,29,32,3
    3);
    BCTNUFBSYWOHHJ-UHFFFAOYSA-N    		 CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(c(c2F)C(
    =O)Nc3cc4c([nH]nc4nc3)OC)F; COc1[nH]nc2n
    cc(NC(=O)c3c(F)ccc(NC(=O)c4cccc(c4)C(C)(
    C)C#N)c3F)cc12; N#CC(c1cccc(c1)C(=O)Nc2c
    cc(F)c(c2F)C(=O)Nc3cc4c(OC)nnc4nc3)(C)C    		 3-{[3-(2-cyanopropan-2-yl)benzoyl]amino}-2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)benzamide
    1051
    0WQ    		 1 C9 H10 Br N O InChI=1S/C9H10BrNO/c1-7(6
    -11-12)8-3-2-4-9(10)5-8/h
    2-7,12H,1H3/b11-6-/t7-/m0
    /s1;
    SPBCOZIJYSLWMT-KSRYWAHESA-N    		 C[CH](C=NO)c1cccc(Br)c1; C[C@@H](/C=N\O)
    c1cccc(c1)Br; C[C@@H](\C=N/O)c1cccc(Br)c
    1; CC(C=NO)c1cccc(c1)Br    		 Z-2-(3-bromophenyl) propanal oxime
    1052
    0WR
    CHEMBL2171936
    ZINC000095555655    		 1 C28 H39 N9 O2 InChI=1S/C28H39N9O2/c1-28
    (2,38)19-10-12-35(13-11-1
    9)18-22-30-23-24(34(22)5)
    31-26(32-25(23)36-14-16-3
    9-17-15-36)37-21-9-7-6-8-
    20(21)29-27(37)33(3)4/h6-
    9,19,38H,10-18H2,1-5H3;
    SUPBDTZKRDSWGT-UHFFFAOYSA-N    		 CN(C)c1nc2ccccc2n1c3nc(N4CCOCC4)c5nc(CN6
    CCC(CC6)C(C)(C)O)n(C)c5n3; CC(C)(C1CCN(C
    C1)Cc2nc3c(n2C)nc(nc3N4CCOCC4)n5c6ccccc6
    nc5N(C)C)O; n3c(nc1c(nc(n1C)CN2CCC(C(O)(
    C)C)CC2)c3N4CCOCC4)n5c6ccccc6nc5N(C)C    		 2-[1-({2-[2-(dimethylamino)-1H-benzimidazol-1-yl]-9-methyl-6-(morpholin-4-yl)-9H-purin-8-yl}methyl)piperidin-4-yl]propan-2-ol
    1053
    0WS
    ZINC000082391106    		 3 C9 H7 N3 O2 InChI=1S/C9H7N3O2/c13-9(1
    4)6-1-3-10-8(5-6)7-2-4-11
    -12-7/h1-5H,(H,11,12)(H,1
    3,14);
    NTNYOLXCVCDWFY-UHFFFAOYSA-N    		 c1c[nH]nc1c2cc(ccn2)C(=O)O; OC(=O)c1ccnc
    (c1)c2cc[nH]n2; O=C(O)c2ccnc(c1nncc1)c2    		 2-(1H-pyrazol-3-yl)pyridine-4-carboxylic acid
    1054
    0WT
    CHEMBL2338001
    ZINC000103096070    		 1 C17 H18 Cl N7 O InChI=1S/C17H18ClN7O/c1-2
    -11-13(18)12-15(22-11)23-
    17(26-8-3-20-7-21-4-8)24-
    16(12)25-5-9-10(6-25)14(9
    )19/h3-4,7,9-10,14H,2,5-6
    ,19H2,1H3,(H,22,23,24)/t9
    -,10+,14+;
    YZRGALHCPBRTES-MSRIBSCDSA-N    		 CCc1[nH]c2nc(Oc3cncnc3)nc(N4C[CH]5[CH](N
    )[CH]5C4)c2c1Cl; CCc1c(c2c([nH]1)nc(nc2N
    3C[C@@H]4[C@H](C3)C4N)Oc5cncnc5)Cl; Clc3
    c2c(nc(Oc1cncnc1)nc2nc3CC)N5CC4C(N)C4C5;
    CCc1[nH]c2nc(Oc3cncnc3)nc(N4C[C@H]5[C@H
    ](N)[C@H]5C4)c2c1Cl; CCc1c(c2c([nH]1)nc(
    nc2N3CC4C(C3)C4N)Oc5cncnc5)Cl    		 (1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
    1055
    0WU
    CHEMBL501949
    ZINC000000968102    		 1 C10 H14 O InChI=1S/C10H14O/c1-7(2)9
    -5-4-8(3)10(11)6-9/h4,9H,
    1,5-6H2,2-3H3/t9-/m0/s1;
    ULDHMXUKGWMISQ-VIFPVBQESA-N    		 CC(=C)[C@H]1CC=C(C)C(=O)C1; CC1=CC[C@@H]
    (CC1=O)C(=C)C; O=C1C(=CCC(C(=C)\C)C1)C;
    CC(=C)[CH]1CC=C(C)C(=O)C1; CC1=CCC(CC1=O
    )C(=C)C    		 (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one;
    S-carvone
    1056
    0WV    		 4 C10 H12 O InChI=1S/C10H12O/c1-7(2)9
    -5-4-8(3)10(11)6-9/h4-6,1
    1H,1H2,2-3H3;
    HHTWOMMSBMNRKP-UHFFFAOYSA-N    		 Oc1cc(\C(=C)C)ccc1C; Cc1ccc(cc1O)C(=C)C;
    CC(=C)c1ccc(C)c(O)c1    		 2-methyl-5-(prop-1-en-2-yl)phenol
    1057
    0WW
    ZINC000095920790    		 1 C23 H28 N6 O S InChI=1S/C23H28N6OS/c30-2
    2-18-11-19-21(29-23(28-19
    )25-13-16-7-4-10-31-16)17
    (20(18)26-14-27-22)8-9-24
    -12-15-5-2-1-3-6-15/h4,7,
    10-11,14-15,24H,1-3,5-6,8
    -9,12-13H2,(H2,25,28,29)(
    H,26,27,30);
    YNWRNLSOYRMCNY-UHFFFAOYSA-N    		 c1cc(sc1)CNc2[nH]c3c(n2)cc4c(c3CCNCC5CCC
    CC5)N=CNC4=O; O=C1NC=Nc2c(CCNCC3CCCCC3)c
    4[nH]c(NCc5sccc5)nc4cc12; O=C1c2cc4nc(nc
    4c(c2N=CN1)CCNCC3CCCCC3)NCc5sccc5    		 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(thiophen-2-ylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    1058
    0WX
    ZINC000098207883    		 1 C24 H35 N7 O2 InChI=1S/C24H35N7O2/c32-2
    3-19-14-20-22(30-24(29-20
    )26-8-9-31-10-12-33-13-11
    -31)18(21(19)27-16-28-23)
    6-7-25-15-17-4-2-1-3-5-17
    /h14,16-17,25H,1-13,15H2,
    (H2,26,29,30)(H,27,28,32);
    OAKOZMGOTCCZPS-UHFFFAOYSA-N    		 O=C2c3cc5nc(NCCN1CCOCC1)nc5c(c3N=CN2)CCN
    CC4CCCCC4; c1c2c(c(c3c1nc([nH]3)NCCN4CCO
    CC4)CCNCC5CCCCC5)N=CNC2=O; O=C1NC=Nc2c(C
    CNCC3CCCCC3)c4[nH]c(NCCN5CCOCC5)nc4cc12    		 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    1059
    0WY
    ZINC000095920855    		 1 C26 H33 N7 O InChI=1S/C26H33N7O/c27-25
    -31-22-19(12-13-28-16-18-
    9-5-2-6-10-18)23-21(15-20
    (22)24(34)33-25)30-26(32-
    23)29-14-11-17-7-3-1-4-8-
    17/h1,3-4,7-8,15,18,28H,2
    ,5-6,9-14,16H2,(H2,29,30,
    32)(H3,27,31,33,34);
    MTBBEHDSALYQRB-UHFFFAOYSA-N    		 NC1=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCc5ccccc
    5)nc4cc2C(=O)N1; c1ccc(cc1)CCNc2[nH]c3c(
    n2)cc4c(c3CCNCC5CCCCC5)N=C(NC4=O)N; O=C3
    c4cc2nc(NCCc1ccccc1)nc2c(c4N=C(N)N3)CCNC
    C5CCCCC5    		 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    1060
    0WZ
    ZINC000098207884    		 0 C12 H13 N3 O3 InChI=1S/C12H13N3O3/c13-9
    (12(17)18)6-8-2-3-11(16)1
    0(7-8)15-5-1-4-14-15/h1-5
    ,7,9,16H,6,13H2,(H,17,18)
    /t9-/m0/s1;
    OYFZMNFXVOYLDW-VIFPVBQESA-N    		 c1cnn(c1)c2cc(ccc2O)C[C@@H](C(=O)O)N; c1
    cnn(c1)c2cc(ccc2O)CC(C(=O)O)N; N[C@@H](C
    c1ccc(O)c(c1)n2cccn2)C(O)=O; O=C(O)C(N)C
    c1ccc(O)c(c1)n2nccc2; N[CH](Cc1ccc(O)c(c
    1)n2cccn2)C(O)=O    		 3-(1H-pyrazol-1-yl)-L-tyrosine
    1061
    0X0
    ZINC000002164384    		 1 C24 H34 N2 O5 S InChI=1S/C24H34N2O5S/c1-1
    6(2)24(17(3)4)25-23(27)15
    -26(19-10-13-21(30-6)22(1
    4-19)31-7)32(28,29)20-11-
    8-18(5)9-12-20/h8-14,16-1
    7,24H,15H2,1-7H3,(H,25,27
    );
    WYLSGWZVDHQRNX-UHFFFAOYSA-N    		 COc1ccc(cc1OC)N(CC(=O)NC(C(C)C)C(C)C)[S]
    (=O)(=O)c2ccc(C)cc2; Cc1ccc(cc1)S(=O)(=O
    )[N@@](CC(=O)NC(C(C)C)C(C)C)c2ccc(c(c2)O
    C)OC; O=S(c1ccc(cc1)C)(=O)N(CC(NC(C(C)C)
    C(C)C)=O)c2ccc(c(c2)OC)OC; Cc1ccc(cc1)S(
    =O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2ccc(c(c2
    )OC)OC    		 2-[(3,4-dimethoxyphenyl)-(4-methylphenyl)sulfonyl-amino]-N-(2,4-dimethylpentan-3-yl)ethanamide
    1062
    0X1
    ZINC000098207885    		 4 C24 H22 N5 O7 P InChI=1S/C24H22N5O7P/c1-1
    4-22(30)19(16(11-25-14)13
    -35-37(32,33)34)12-26-20-
    10-15-9-18(36-17-5-3-2-4-
    6-17)7-8-21(15)29-23(20)2
    7-28-24(29)31/h2-11,26,30
    H,12-13H2,1H3,(H,28,31)(H
    2,32,33,34);
    AMDYNPYMOMDDSQ-UHFFFAOYSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(ccc3
    N4C2=NNC4=O)Oc5ccccc5)O; O=P(O)(O)OCc1cn
    c(c(O)c1CNC2=Cc5c(N3C(=O)NN=C23)ccc(Oc4c
    cccc4)c5)C; Cc1ncc(CO[P](O)(O)=O)c(CNC2=
    Cc3cc(Oc4ccccc4)ccc3N5C(=O)NN=C25)c1O    		 (5-hydroxy-6-methyl-4-{[(1-oxo-7-phenoxy-1,2-dihydro[1,2,4]triazolo[4,3-a]quinolin-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate
    1063
    0X2
    ZINC000095920666    		 2 C12 H8 Cl2 N2 O2 InChI=1S/C12H8Cl2N2O2/c13
    -8-2-1-3-9(14)11(8)12(18)
    16-7-4-5-15-10(17)6-7/h1-
    3,5-6H,4H2,(H,16,18);
    HKIJJBMBTHKEPC-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)C(=O)NC2=CC(=O)N=CC2)Cl;
    Clc1cccc(Cl)c1C(=O)NC2=CC(=O)N=CC2; O=C2
    N=CCC(NC(=O)c1c(Cl)cccc1Cl)=C2    		 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide
    1064
    0X3
    CHEMBL2311933
    ZINC000095596639    		 2 C12 H6 Cl F N4 O3 InChI=1S/C12H6ClFN4O3/c13
    -6-3-7(14)5-8(4-6)15-10-2
    -1-9-11(17-21-16-9)12(10)
    18(19)20/h1-5,15H;
    CDQUJZKBRAFWNG-UHFFFAOYSA-N    		 c1cc(c(c2c1non2)[N+](=O)[O-])Nc3cc(cc(c3
    )Cl)F; [O-][N+](=O)c1c(Nc2cc(F)cc(Cl)c2)
    ccc3nonc13; Fc1cc(cc(Cl)c1)Nc2ccc3nonc3c
    2[N+]([O-])=O    		 N-(3-chloro-5-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
    1065
    0X5
    CHEMBL2387224
    ZINC000095920668    		 2 C16 H13 Cl2 N3 O2 InChI=1S/C16H13Cl2N3O2/c1
    7-11-2-1-3-12(18)14(11)16
    (23)20-10-6-7-19-13(8-10)
    21-15(22)9-4-5-9/h1-3,6-9
    H,4-5H2,(H2,19,20,21,22,2
    3);
    IAFNAEGXTKTGHN-UHFFFAOYSA-N    		 Clc1cccc(Cl)c1C(=O)Nc2ccnc(NC(=O)C3CC3)c
    2; c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)NC(=O)
    C3CC3)Cl; O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cc
    cc2Cl)C3CC3    		 2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide
    1066
    0X6
    CHEMBL2387124
    ZINC000095920928    		 1 C17 H12 Cl2 N4 O2 InChI=1S/C17H12Cl2N4O2/c1
    8-12-5-9(8-20)6-13(19)15(
    12)17(25)22-11-3-4-21-14(
    7-11)23-16(24)10-1-2-10/h
    3-7,10H,1-2H2,(H2,21,22,2
    3,24,25);
    RNSIQMSJBYJUOS-UHFFFAOYSA-N    		 Clc1cc(cc(Cl)c1C(=O)Nc2ccnc(NC(=O)C3CC3)
    c2)C#N; O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cc(C
    #N)cc2Cl)C3CC3; c1cnc(cc1NC(=O)c2c(cc(cc
    2Cl)C#N)Cl)NC(=O)C3CC3    		 2,6-dichloro-4-cyano-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide
    1067
    0X7    		 2 C13 H14 N4 O InChI=1S/C13H14N4O/c1-9-4
    -2-3-5-10(9)8-17-13-11(12
    (14)18)15-6-7-16-13/h2-7H
    ,8H2,1H3,(H2,14,18)(H,16,
    17);
    RDJWFRDXOMNSOD-UHFFFAOYSA-N    		 Cc1ccccc1CNc2c(nccn2)C(=O)N; Cc1ccccc1CN
    c2nccnc2C(N)=O    		 3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide
    1068
    0X8
    CHEMBL4855047    		 2 C28 H28 O8 InChI=1S/C28H28O8/c1-15(2
    )8-9-17-23-20(13-18(29)26
    (17)33-5)35-21-14-19-16(1
    0-11-28(3,4)36-19)27(24(2
    1)25(23)32)34-12-6-7-22(3
    0)31/h6-8,10-11,13-14,29H
    ,9,12H2,1-5H3,(H,30,31)/b
    7-6+;
    MNXWRBYYPDGMTA-VOTSOKGWSA-N    		 CC(=CCc1c2c(cc(c1OC)O)Oc3cc4c(c(c3C2=O)O
    CC=CC(=O)O)C=CC(O4)(C)C)C; COc1c(O)cc2Oc
    3cc4OC(C)(C)C=Cc4c(OCC=CC(O)=O)c3C(=O)c2
    c1CC=C(C)C; CC(=CCc1c2c(cc(c1OC)O)Oc3cc4
    c(c(c3C2=O)OC/C=C/C(=O)O)C=CC(O4)(C)C)C;
    COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OC\C=C\
    C(O)=O)c3C(=O)c2c1CC=C(C)C    		 (~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
    1069
    0X9
    ZINC000095920512    		 4 C6 H15 N5 O4 S InChI=1S/C6H15N5O4S/c7-6(
    8)10-3-1-2-4(5(12)13)11-1
    6(9,14)15/h4,11H,1-3H2,(H
    ,12,13)(H4,7,8,10)(H2,9,1
    4,15)/t4-/m0/s1;
    PBEOTCYEZLQJNW-BYPYZUCNSA-N    		 O=S(=O)(NC(C(=O)O)CCCNC(=[N@H])N)N; C(CC
    (C(=O)O)NS(=O)(=O)N)CNC(=N)N; NC(=N)NCCC
    [CH](N[S](N)(=O)=O)C(O)=O; [H]/N=C(\N)/N
    CCC[C@@H](C(=O)O)NS(=O)(=O)N; NC(=N)NCCC
    [C@H](N[S](N)(=O)=O)C(O)=O    		 N~2~-sulfamoyl-L-arginine
    1070
    0XA
    ZINC000098207886    		 1 C29 H41 N3 O5 InChI=1S/C29H41N3O5/c1-19
    -13-20-15-21(14-19)26(35)
    32-22(18-36-12-10-8-7-9-1
    1-23(20)33)24(34)16-31-29
    (5,6)27-30-17-25(37-27)28
    (2,3)4/h8,10,13-15,17,22,
    24,31,34H,7,9,11-12,16,18
    H2,1-6H3,(H,32,35)/b10-8+
    /t22-,24+/m0/s1;
    PYRAVCNCGMDZRY-BDCWSOESSA-N    		 Cc1cc2cc(c1)C(=O)N[C@@H](COC/C=C/CCCC2=O
    )[C@H](O)CNC(C)(C)c3oc(cn3)C(C)(C)C; Cc1
    cc2cc(c1)C(=O)NC(COCC=CCCCC2=O)C(CNC(C)(
    C)c3ncc(o3)C(C)(C)C)O; Cc1cc2cc(c1)C(=O)
    N[C@@H](COC/C=C/CCCC2=O)[C@@H](CNC(C)(C)
    c3ncc(o3)C(C)(C)C)O; Cc1cc2cc(c1)C(=O)N[
    CH](COCC=CCCCC2=O)[CH](O)CNC(C)(C)c3oc(c
    n3)C(C)(C)C; O=C1c3cc(cc(C(=O)NC(COCC=CC
    CC1)C(O)CNC(c2ncc(o2)C(C)(C)C)(C)C)c3)C    		 (4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)propan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione
    1071
    0XB
    CHEMBL2311962    		 1 C12 H7 F N4 O3 InChI=1S/C12H7FN4O3/c13-7
    -2-1-3-8(6-7)14-10-5-4-9-
    11(16-20-15-9)12(10)17(18
    )19/h1-6,14H;
    QMETXUTZEYHEJB-UHFFFAOYSA-N    		 c1cc(cc(c1)F)Nc2ccc3c(c2[N+](=O)[O-])non
    3; [O-][N+](=O)c1c(Nc2cccc(F)c2)ccc3nonc
    13; Fc1cccc(c1)Nc2ccc3nonc3c2[N+]([O-])=
    O    		 N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
    1072
    0XC    		 0 C6 H12 N2 O2 InChI=1S/C6H12N2O2/c7-4-2
    -1-3-5(8)6(9)10/h8H,1-4,7
    H2,(H,9,10)/b8-5+;
    ONJCPSHPCDMDIU-VMPITWQZSA-N    		 C(CCN)CC(=N)C(=O)O; O=C(O)C(=[N@H])CCCCN
    ; [H]/N=C(\CCCCN)/C(=O)O; NCCCCC(=N)C(O)
    =O    		 (2E)-6-amino-2-iminohexanoic acid
    1073
    0XD    		 0 C5 H9 N O2 S InChI=1S/C5H9NO2S/c1-9-3-
    2-4(6)5(7)8/h6H,2-3H2,1H3
    ,(H,7,8)/b6-4+;
    WEFMCFQVJIUASW-GQCTYLIASA-N    		 [H]/N=C(\CCSC)/C(=O)O; CSCCC(=N)C(O)=O;
    O=C(O)C(=[N@H])CCSC; CSCCC(=N)C(=O)O    		 (2E)-2-imino-4-(methylsulfanyl)butanoic acid
    1074
    0XE
    CHEMBL485818
    ZINC000003943903    		 4 C21 H18 O11 InChI=1S/C21H18O11/c22-9-
    6-10(8-4-2-1-3-5-8)30-11-
    7-12(14(23)15(24)13(9)11)
    31-21-18(27)16(25)17(26)1
    9(32-21)20(28)29/h1-7,16-
    19,21,23-27H,(H,28,29)/t1
    6-,17-,18+,19-,21+/m0/s1;
    IKIIZLYTISPENI-ZFORQUDYSA-N    		 O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)Oc
    2cc3OC(=CC(=O)c3c(O)c2O)c4ccccc4; O=C(O)
    C4OC(Oc3c(O)c(O)c2c(OC(c1ccccc1)=CC2=O)c
    3)C(O)C(O)C4O; c1ccc(cc1)C2=CC(=O)c3c(cc
    (c(c3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H
    ](O4)C(=O)O)O)O)O)O2; O[C@@H]1[C@@H](O)[
    C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2cc3OC(=C
    C(=O)c3c(O)c2O)c4ccccc4; c1ccc(cc1)C2=CC
    (=O)c3c(cc(c(c3O)O)OC4C(C(C(C(O4)C(=O)O)
    O)O)O)O2    		 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid;
    Baicalin
    1075
    0XF
    CHEMBL3237561
    ZINC000095921150    		 1 C18 H25 N7 O InChI=1S/C18H25N7O/c1-10-
    7-8-15(21-11(10)2)23-14-9
    -16(24-25-17(14)18(20)26)
    22-13-6-4-3-5-12(13)19/h7
    -9,12-13H,3-6,19H2,1-2H3,
    (H2,20,26)(H2,21,22,23,24
    )/t12-,13+/m0/s1;
    XJZVCDVZCRLIKN-QWHCGFSZSA-N    		 Cc1ccc(nc1C)Nc2cc(nnc2C(=O)N)NC3CCCCC3N;
    Cc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C
    (N)=O)nc1C; Cc1ccc(nc1C)Nc2cc(nnc2C(=O)N
    )N[C@@H]3CCCC[C@@H]3N; Cc1ccc(Nc2cc(N[CH
    ]3CCCC[CH]3N)nnc2C(N)=O)nc1C; O=C(c2nnc(
    cc2Nc1nc(c(cc1)C)C)NC3CCCCC3N)N    		 6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(5,6-dimethylpyridin-2-yl)amino]pyridazine-3-carboxamide
    1076
    0XG
    CHEMBL4228242
    ZINC000098207889    		 1 C19 H18 N4 O4 S InChI=1S/C19H18N4O4S/c1-2
    3(2)17(24)11-4-6-13(7-5-1
    1)21-19-20-9-14(16(22-19)
    27-3)15-8-12(10-28-15)18(
    25)26/h4-10H,1-3H3,(H,25,
    26)(H,20,21,22);
    HXQTUKJNZNLOBD-UHFFFAOYSA-N    		 CN(C)C(=O)c1ccc(cc1)Nc2ncc(c(n2)OC)c3cc(
    cs3)C(=O)O; O=C(N(C)C)c1ccc(cc1)Nc2ncc(c
    (OC)n2)c3scc(C(=O)O)c3; COc1nc(Nc2ccc(cc
    2)C(=O)N(C)C)ncc1c3scc(c3)C(O)=O    		 5-(2-{[4-(dimethylcarbamoyl)phenyl]amino}-4-methoxypyrimidin-5-yl)thiophene-3-carboxylic acid
    1077
    0XH
    CHEMBL2387127
    ZINC000095920667    		 1 C16 H12 Cl2 F N3 O2 InChI=1S/C16H12Cl2FN3O2/c
    17-10-2-1-3-11(18)14(10)1
    6(24)21-8-4-5-20-13(6-8)2
    2-15(23)9-7-12(9)19/h1-6,
    9,12H,7H2,(H2,20,21,22,23
    ,24)/t9-,12+/m0/s1;
    RBNYBLHXBHWSCZ-JOYOIKCWSA-N    		 c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)NC(=O)C3C
    C3F)Cl; c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)N
    C(=O)[C@H]3C[C@H]3F)Cl; F[C@@H]1C[C@@H]1
    C(=O)Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2; O=
    C(Nc1nccc(c1)NC(=O)c2c(Cl)cccc2Cl)C3CC3F
    ; F[CH]1C[CH]1C(=O)Nc2cc(NC(=O)c3c(Cl)cc
    cc3Cl)ccn2    		 2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide
    1078
    0XI    		 2 C10 H13 O4 P InChI=1S/C10H13O4P/c1-9(7
    -8-14-15(11,12)13)10-5-3-
    2-4-6-10/h2-7H,8H2,1H3,(H
    2,11,12,13)/b9-7+;
    ZTZVGLLIAUIWHJ-VQHVLOKHSA-N    		 C/C(=C\COP(=O)(O)O)/c1ccccc1; C/C(=C\COP
    (=O)(O)O)c1ccccc1; CC(=CCO[P](O)(O)=O)c1
    ccccc1; CC(=CCOP(=O)(O)O)c1ccccc1; C\C(=
    C/CO[P](O)(O)=O)c1ccccc1    		 (2E)-3-phenylbut-2-en-1-yl dihydrogen phosphate
    1079
    0XJ
    CHEMBL2179110
    ZINC000072317681    		 1 C24 H30 O3 InChI=1S/C24H30O3/c1-4-5-
    6-13-27-21-15-17-18-7-8-2
    2(26)24(18,3)12-10-19(17)
    23(2)11-9-16(25)14-20(21)
    23/h9,11,14,17-19,21H,4,7
    -8,10,12-13,15H2,1-3H3/t1
    7-,18-,19-,21+,23+,24-/m0
    /s1;
    VZGAHAQWKVTWEF-RAPVPNNWSA-N    		 O=C4C3(CCC2C1(C=CC(=O)C=C1C(OCC#CCC)CC2C
    3CC4)C)C; CCC#CCO[C@@H]1C[C@H]2[C@@H]3CC
    C(=O)[C@@]3(C)CC[C@@H]2[C@@]4(C)C=CC(=O)
    C=C14; CCC#CCOC1CC2C3CCC(=O)C3(CCC2C4(C1
    =CC(=O)C=C4)C)C; CCC#CCO[C@@H]1C[C@H]2[C
    @@H]3CCC(=O)[C@]3(CC[C@@H]2[C@@]4(C1=CC(
    =O)C=C4)C)C; CCC#CCO[CH]1C[CH]2[CH]3CCC(
    =O)[C]3(C)CC[CH]2[C]4(C)C=CC(=O)C=C14    		 (6alpha,8alpha)-6-(pent-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione
    1080
    0XL
    ZINC000001602523    		 0 C6 H13 N O2 InChI=1S/C6H13NO2/c1-3-6(
    7,4-2)5(8)9/h3-4,7H2,1-2H
    3,(H,8,9);
    KWOMLHIFHFWBSB-UHFFFAOYSA-N    		 CCC(CC)(C(=O)O)N; CCC(N)(CC)C(O)=O; O=C(
    O)C(N)(CC)CC    		 2-amino-2-ethylbutanoic acid
    1081
    0XM
    CHEMBL467503
    ZINC000001561887    		 1 C13 H13 N InChI=1S/C13H13N/c14-13(1
    1-7-3-1-4-8-11)12-9-5-2-6
    -10-12/h1-10,13H,14H2;
    MGHPNCMVUAKAIE-UHFFFAOYSA-N    		 NC(c1ccccc1)c2ccccc2; c1(ccccc1)C(N)c2cc
    ccc2; c1ccc(cc1)C(c2ccccc2)N    		 1,1-diphenylmethanamine
    1082
    0XN
    ZINC000019421488    		 0 C13 H11 F2 N InChI=1S/C13H11F2N/c14-11
    -5-1-9(2-6-11)13(16)10-3-
    7-12(15)8-4-10/h1-8,13H,1
    6H2;
    WRKGTUUHIURRMW-UHFFFAOYSA-N    		 NC(c1ccc(F)cc1)c2ccc(F)cc2; c1cc(ccc1C(c
    2ccc(cc2)F)N)F; Fc1ccc(cc1)C(N)c2ccc(F)c
    c2    		 1,1-bis(4-fluorophenyl)methanamine
    1083
    0XO
    ZINC000033605264    		 0 C7 H16 N2 O2 InChI=1S/C7H16N2O2/c1-7(9
    ,6(10)11)4-2-3-5-8/h2-5,8
    -9H2,1H3,(H,10,11)/t7-/m1
    /s1;
    CPUSCHYXEUZMSV-SSDOTTSWSA-N    		 CC(CCCCN)(C(=O)O)N; C[C](N)(CCCCN)C(O)=O
    ; O=C(O)C(N)(CCCCN)C; C[C@@](N)(CCCCN)C(
    O)=O; C[C@@](CCCCN)(C(=O)O)N    		 2-methyl-D-lysine
    1084
    0XP
    CHEMBL2387221
    ZINC000095920927    		 1 C17 H11 Cl2 F N4 O2 InChI=1S/C17H11Cl2FN4O2/c
    18-11-3-8(7-21)4-12(19)15
    (11)17(26)23-9-1-2-22-14(
    5-9)24-16(25)10-6-13(10)2
    0/h1-5,10,13H,6H2,(H2,22,
    23,24,25,26)/t10-,13+/m0/
    s1;
    TZBYGJGLZFYXII-GXFFZTMASA-N    		 c1cnc(cc1NC(=O)c2c(cc(cc2Cl)C#N)Cl)NC(=O
    )C3CC3F; F[C@@H]1C[C@@H]1C(=O)Nc2cc(NC(=
    O)c3c(Cl)cc(cc3Cl)C#N)ccn2; F[CH]1C[CH]1
    C(=O)Nc2cc(NC(=O)c3c(Cl)cc(cc3Cl)C#N)ccn
    2; O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cc(C#N)cc
    2Cl)C3CC3F; c1cnc(cc1NC(=O)c2c(cc(cc2Cl)
    C#N)Cl)NC(=O)[C@H]3C[C@H]3F    		 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide
    1085
    0XQ
    ZINC000098207890    		 0 C9 H20 N2 O2 InChI=1S/C9H20N2O2/c1-9(1
    1,8(12)13)6-4-2-3-5-7-10/
    h2-7,10-11H2,1H3,(H,12,13
    )/t9-/m1/s1;
    ZSOMLUKLVIXWFO-SECBINFHSA-N    		 CC(CCCCCCN)(C(=O)O)N; O=C(O)C(N)(CCCCCCN
    )C; C[C](N)(CCCCCCN)C(O)=O; C[C@@](CCCCC
    CN)(C(=O)O)N; C[C@@](N)(CCCCCCN)C(O)=O    		 (2R)-2,8-diamino-2-methyloctanoic acid
    1086
    0XR
    CHEMBL17347
    ZINC000001614326    		 5 C11 H12 O4 InChI=1S/C11H12O4/c1-2-15
    -11(14)6-4-8-3-5-9(12)10(
    13)7-8/h3-7,12-13H,2H2,1H
    3/b6-4+;
    WDKYDMULARNCIS-GQCTYLIASA-N    		 CCOC(=O)C=Cc1ccc(c(c1)O)O; CCOC(=O)/C=C/
    c1ccc(O)c(O)c1; CCOC(=O)C=Cc1ccc(O)c(O)c
    1; O=C(OCC)\C=C\c1cc(O)c(O)cc1; CCOC(=O)
    /C=C/c1ccc(c(c1)O)O    		 ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;
    ethyl caffeate
    1087
    0XS
    CHEMBL2163365
    ZINC000095556038    		 1 C10 H6 Br F3 N4 O InChI=1S/C10H6BrF3N4O/c11
    -5-2-3-1-4(8(16)19)7(15)1
    8-9(3)17-6(5)10(12,13)14/
    h1-2H,(H2,16,19)(H2,15,17
    ,18);
    CENBBVPSOFGGNG-UHFFFAOYSA-N    		 NC(=O)c1cc2cc(Br)c(nc2nc1N)C(F)(F)F; c1c
    2cc(c(nc2nc(c1C(=O)N)N)C(F)(F)F)Br; FC(F
    )(F)c2nc1nc(c(cc1cc2Br)C(=O)N)N    		 2-amino-6-bromo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide
    1088
    0XT
    CHEMBL2165173
    ZINC000000339474    		 2 C8 H10 N6 O InChI=1S/C8H10N6O/c1-3-7(
    15-2)13-6-4(11-3)5(9)12-8
    (10)14-6/h1-2H3,(H4,9,10,
    12,13,14);
    PBUUVJRZGWWXQU-UHFFFAOYSA-N    		 Cc1c(nc2c(n1)c(nc(n2)N)N)OC; n1c2c(nc(OC
    )c1C)nc(nc2N)N; COc1nc2nc(N)nc(N)c2nc1C    		 7-methoxy-6-methylpteridine-2,4-diamine
    1089
    0XU
    ZINC000038896245    		 1 C15 H21 N7 O5 InChI=1S/C15H21N7O5/c16-6
    (1-2-7(17)15(25)26)3-8-10
    (23)11(24)14(27-8)22-5-21
    -9-12(18)19-4-20-13(9)22/
    h3-7,10-11,14,23-24H,1-2,
    16-17H2,(H,25,26)(H2,18,1
    9,20)/b8-3+/t6-,7-,10+,11
    +,14+/m0/s1;
    YNKCTZQHSHSLNN-XVIGKWCNSA-N    		 N[CH](CC[CH](N)C(O)=O)C=C1O[CH]([CH](O)[
    CH]1O)n2cnc3c(N)ncnc23; c1nc(c2c(n1)n(cn
    2)C3C(C(C(=CC(CCC(C(=O)O)N)N)O3)O)O)N; N
    [C@@H](CC[C@H](N)C(O)=O)\C=C1\O[C@H]([C@
    H](O)[C@@H]1O)n2cnc3c(N)ncnc23; O=C(O)C(
    N)CCC(N)\C=C3\OC(n2cnc1c(ncnc12)N)C(O)C3
    O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]
    (/C(=C\[C@H](CC[C@@H](C(=O)O)N)N)/O3)O)O
    )N    		 (2S,5S,6E)-2,5-diamino-6-[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxydihydrofuran-2(3H)-ylidene]hexanoic acid
    1090
    0XV
    ZINC000081959524    		 4 C18 H16 O3 InChI=1S/C18H16O3/c1-10-8
    -13(9-11(2)17(10)19)18(20
    )16-12(3)21-15-7-5-4-6-14
    (15)16/h4-9,19H,1-3H3;
    CIXADHNQIHMLIL-UHFFFAOYSA-N    		 Cc1oc2ccccc2c1C(=O)c3cc(C)c(O)c(C)c3; Cc
    1cc(cc(c1O)C)C(=O)c2c(oc3c2cccc3)C; O=C(
    c1c2ccccc2oc1C)c3cc(c(O)c(c3)C)C    		 (4-hydroxy-3,5-dimethylphenyl)(2-methyl-1-benzofuran-3-yl)methanone
    1091
    0XW    		 8 C7 H13 N O3 InChI=1S/C7H13NO3/c1-8(2)
    4-5(9)3-6(8)7(10)11/h5-6,
    9H,3-4H2,1-2H3/t5-,6+/m1/
    s1;
    MUNWAHDYFVYIKH-RITPCOANSA-N    		 C[N+]1(C)C[CH](O)C[CH]1C([O-])=O; O=C([O
    -])C1[N+](C)(C)CC(O)C1; C[N+]1(CC(CC1C(=
    O)[O-])O)C; C[N+]1(C[C@@H](C[C@H]1C(=O)[
    O-])O)C; C[N+]1(C)C[C@H](O)C[C@H]1C([O-]
    )=O    		 (2S,4R)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate;
    Betonicine;
    L-4-Hydroxyproline betaine
    1092
    0XX    		 4 C54 H66 N8 O14 S2 InChI=1S/C54H66N8O14S2/c1
    -37(2)75-61(77(71,72)45-2
    6-22-41(23-27-45)39-14-7-
    5-8-15-39)47(53(67)59-69)
    30-34-55-49(63)20-12-32-5
    7-51(65)43-18-11-19-44(36
    -43)52(66)58-33-13-21-50(
    64)56-35-31-48(54(68)60-7
    0)62(76-38(3)4)78(73,74)4
    6-28-24-42(25-29-46)40-16
    -9-6-10-17-40/h5-11,14-19
    ,22-29,36-38,47-48,69-70H
    ,12-13,20-21,30-35H2,1-4H
    3,(H,55,63)(H,56,64)(H,57
    ,65)(H,58,66)(H,59,67)(H,
    60,68)/t47-,48+;
    QTGQZAQZBAEHLR-WPVYDPPMSA-N    		 CC(C)ON([C@H](CCNC(=O)CCCNC(=O)c1cccc(c1
    )C(=O)NCCCC(=O)NCC[C@@H](C(=O)NO)N(OC(C)
    C)S(=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)S(
    =O)(=O)c4ccc(cc4)c5ccccc5; CC(C)ON([CH](
    CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O
    )NCC[CH](N(OC(C)C)[S](=O)(=O)c2ccc(cc2)c
    3ccccc3)C(=O)NO)C(=O)NO)[S](=O)(=O)c4ccc
    (cc4)c5ccccc5; CC(C)ON(C(CCNC(=O)CCCNC(=
    O)c1cccc(c1)C(=O)NCCCC(=O)NCCC(C(=O)NO)N
    (OC(C)C)S(=O)(=O)c2ccc(cc2)c3ccccc3)C(=O
    )NO)S(=O)(=O)c4ccc(cc4)c5ccccc5; CC(C)ON
    ([C@@H](CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)
    NCCCC(=O)NCC[C@@H](N(OC(C)C)[S](=O)(=O)c
    2ccc(cc2)c3ccccc3)C(=O)NO)C(=O)NO)[S](=O
    )(=O)c4ccc(cc4)c5ccccc5; O=S(=O)(N(OC(C)
    C)C(C(=O)NO)CCNC(=O)CCCNC(=O)c3cccc(C(=O
    )NCCCC(=O)NCCC(C(=O)NO)N(OC(C)C)S(=O)(=O
    )c2ccc(c1ccccc1)cc2)c3)c5ccc(c4ccccc4)cc
    5
    1093
    0XY    		 2 C8 H14 F N O6 InChI=1S/C8H14FNO6/c1-3(1
    2)10-4-5(13)6(14)8(9,2-11
    )16-7(4)15/h4-7,11,13-15H
    ,2H2,1H3,(H,10,12)/t4-,5-
    ,6+,7?,8-/m1/s1;
    FRZYHGPCSHDXIZ-JTFAZQEDSA-N    		 CC(=O)N[C@H]1[C@@H](O)O[C@](F)(CO)[C@@H]
    (O)[C@@H]1O; CC(=O)N[C@@H]1[C@H]([C@@H](
    [C@](O[C@H]1O)(CO)F)O)O; CC(=O)N[CH]1[CH
    ](O)O[C](F)(CO)[CH](O)[CH]1O; FC1(OC(O)C
    (NC(=O)C)C(O)C1O)CO; CC(=O)NC1C(C(C(OC1O
    )(CO)F)O)O    		 5-fluoro-N-acetyl-alpha-D-glucosamine;
    N-[(2S,3R,4R,5S,6S)-6-fluoro-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]acetamide
    1094
    0XZ
    CHEMBL2325741
    DB12218
    ZINC000043204023    		 1 C21 H25 Cl N6 O2 InChI=1S/C21H25ClN6O2/c22
    -15-3-1-14(2-4-15)17(6-12
    -29)27-20(30)21(23)7-10-2
    8(11-8-21)19-16-5-9-24-18
    (16)25-13-26-19/h1-5,9,13
    ,17,29H,6-8,10-12,23H2,(H
    ,27,30)(H,24,25,26)/t17-/
    m0/s1;
    JDUBGYFRJFOXQC-KRWDZBQOSA-N    		 c1cc(ccc1[C@H](CCO)NC(=O)C2(CCN(CC2)c3c4
    cc[nH]c4ncn3)N)Cl; NC1(CCN(CC1)c2ncnc3[n
    H]ccc23)C(=O)N[CH](CCO)c4ccc(Cl)cc4; NC1
    (CCN(CC1)c2ncnc3[nH]ccc23)C(=O)N[C@@H](C
    CO)c4ccc(Cl)cc4; Clc1ccc(cc1)C(NC(=O)C4(
    N)CCN(c2ncnc3c2ccn3)CC4)CCO; c1cc(ccc1C(
    CCO)NC(=O)C2(CCN(CC2)c3c4cc[nH]c4ncn3)N)
    Cl    		 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
    1095
    0Y0
    CHEMBL2018849
    ZINC000039470870    		 4 C14 H21 N7 O5 InChI=1S/C14H21N7O5/c15-6
    (14(24)25)1-2-17-3-7-9(22
    )10(23)13(26-7)21-5-20-8-
    11(16)18-4-19-12(8)21/h4-
    7,9-10,13,17,22-23H,1-3,1
    5H2,(H,24,25)(H2,16,18,19
    )/t6-,7+,9+,10+,13+/m0/s1;
    WSOGVCAFRBSBRE-WFMPWKQPSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CNCC[C@@H](C(=O)O)N)O)O)N; N[CH](
    CCNC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)n
    cnc23)C(O)=O; O=C(O)C(N)CCNCC3OC(n2cnc1c
    (ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)C3C
    (C(C(O3)CNCCC(C(=O)O)N)O)O)N; N[C@@H](CC
    NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(
    N)ncnc23)C(O)=O    		 5'-{[(3S)-3-amino-3-carboxypropyl]amino}-5'-deoxyadenosine
    1096
    0Y1
    CHEMBL2018852
    ZINC000039470873    		 3 C24 H30 N8 O5 InChI=1S/C24H30N8O5/c25-1
    5(24(35)36)6-8-31(7-5-13-
    9-27-16-4-2-1-3-14(13)16)
    10-17-19(33)20(34)23(37-1
    7)32-12-30-18-21(26)28-11
    -29-22(18)32/h1-4,9,11-12
    ,15,17,19-20,23,27,33-34H
    ,5-8,10,25H2,(H,35,36)(H2
    ,26,28,29)/t15-,17+,19+,2
    0+,23+/m0/s1;
    OIXWDGFFHFFLEE-WUASKDLJSA-N    		 N[CH](CCN(CCc1c[nH]c2ccccc12)C[CH]3O[CH]
    ([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O;
    N[C@@H](CCN(CCc1c[nH]c2ccccc12)C[C@H]3O[
    C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C
    (O)=O; O=C(O)C(N)CCN(CCc2c1ccccc1nc2)CC5
    OC(n4cnc3c(ncnc34)N)C(O)C5O; c1ccc2c(c1)
    c(c[nH]2)CCN(CC[C@@H](C(=O)O)N)C[C@@H]3[
    C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O;
    c1ccc2c(c1)c(c[nH]2)CCN(CCC(C(=O)O)N)CC
    3C(C(C(O3)n4cnc5c4ncnc5N)O)O    		 5'-{[(3S)-3-amino-3-carboxypropyl][2-(1H-indol-3-yl)ethyl]amino}-5'-deoxyadenosine
    1097
    0Y2
    CHEMBL2018855
    ZINC000039470876    		 3 C24 H29 N7 O5 S InChI=1S/C24H29N7O5S/c25-
    15(24(34)35)6-8-30(7-5-13
    -10-37-17-4-2-1-3-14(13)1
    7)9-16-19(32)20(33)23(36-
    16)31-12-29-18-21(26)27-1
    1-28-22(18)31/h1-4,10-12,
    15-16,19-20,23,32-33H,5-9
    ,25H2,(H,34,35)(H2,26,27,
    28)/t15-,16+,19+,20+,23+/
    m0/s1;
    FSMQALLDUCWVDV-PISIQOCNSA-N    		 O=C(O)C(N)CCN(CC3OC(n1c2ncnc(N)c2nc1)C(O
    )C3O)CCc4c5ccccc5sc4; N[C@@H](CCN(CCc1cs
    c2ccccc12)C[C@H]3O[C@H]([C@H](O)[C@@H]3O
    )n4cnc5c(N)ncnc45)C(O)=O; c1ccc2c(c1)c(c
    s2)CCN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4
    ncnc5N)O)O; c1ccc2c(c1)c(cs2)CCN(CC[C@@H
    ](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3
    )n4cnc5c4ncnc5N)O)O; N[CH](CCN(CCc1csc2c
    cccc12)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c
    (N)ncnc45)C(O)=O    		 5'-{[(3S)-3-amino-3-carboxypropyl][2-(1-benzothiophen-3-yl)ethyl]amino}-5'-deoxyadenosine
    1098
    0Y3
    CHEMBL262397    		 2 C54 H66 N8 O14 S2 InChI=1S/C54H66N8O14S2/c1
    -37(2)75-61(77(71,72)45-2
    6-22-41(23-27-45)39-14-7-
    5-8-15-39)47(53(67)59-69)
    30-34-55-49(63)20-12-32-5
    7-51(65)43-18-11-19-44(36
    -43)52(66)58-33-13-21-50(
    64)56-35-31-48(54(68)60-7
    0)62(76-38(3)4)78(73,74)4
    6-28-24-42(25-29-46)40-16
    -9-6-10-17-40/h5-11,14-19
    ,22-29,36-38,47-48,69-70H
    ,12-13,20-21,30-35H2,1-4H
    3,(H,55,63)(H,56,64)(H,57
    ,65)(H,58,66)(H,59,67)(H,
    60,68)/t47-,48-/m1/s1;
    QTGQZAQZBAEHLR-URZIEALYSA-N    		 CC(C)ON([CH](CCNC(=O)CCCNC(=O)c1cccc(c1)
    C(=O)NCCCC(=O)NCC[CH](N(OC(C)C)[S](=O)(=
    O)c2ccc(cc2)c3ccccc3)C(=O)NO)C(=O)NO)[S]
    (=O)(=O)c4ccc(cc4)c5ccccc5; CC(C)ON(C(CC
    NC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)N
    CCC(C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(cc2)
    c3ccccc3)C(=O)NO)S(=O)(=O)c4ccc(cc4)c5cc
    ccc5; CC(C)ON([C@H](CCNC(=O)CCCNC(=O)c1c
    ccc(c1)C(=O)NCCCC(=O)NCC[C@@H](N(OC(C)C)
    [S](=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)C(
    =O)NO)[S](=O)(=O)c4ccc(cc4)c5ccccc5; CC(
    C)ON([C@H](CCNC(=O)CCCNC(=O)c1cccc(c1)C(
    =O)NCCCC(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(
    =O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)S(=O)(
    =O)c4ccc(cc4)c5ccccc5; O=S(=O)(N(OC(C)C)
    C(C(=O)NO)CCNC(=O)CCCNC(=O)c3cccc(C(=O)N
    CCCC(=O)NCCC(C(=O)NO)N(OC(C)C)S(=O)(=O)c
    2ccc(c1ccccc1)cc2)c3)c5ccc(c4ccccc4)cc5    		 N,N'-bis(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benzene-1,3-dicarboxamide
    1099
    0Y4
    CHEMBL2409184
    ZINC000095921144    		 1 C20 H19 N9 O InChI=1S/C20H19N9O/c1-12-
    4-5-15(6-16(12)24-13(2)30
    )25-17-7-19(26-18-10-28(3
    )11-22-18)29-20(27-17)14(
    8-21)9-23-29/h4-7,9-11,26
    H,1-3H3,(H,24,30)(H,25,27
    );
    BVIIISKMMOOOPF-UHFFFAOYSA-N    		 O=C(Nc1c(ccc(c1)Nc2nc4c(C#N)cnn4c(c2)Nc3
    ncn(c3)C)C)C; Cc1ccc(cc1NC(=O)C)Nc2cc(n3
    c(n2)c(cn3)C#N)Nc4cn(cn4)C; Cn1cnc(Nc2cc
    (Nc3ccc(C)c(NC(C)=O)c3)nc4n2ncc4C#N)c1    		 N-[5-({3-cyano-7-[(1-methyl-1H-imidazol-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl}amino)-2-methylphenyl]acetamide
    1100
    0Y5
    CHEMBL2179669
    ZINC000095578625    		 2 C25 H24 F3 N3 O5 InChI=1S/C25H24F3N3O5/c1-
    15-12-31(24(35)29-22(15)3
    2)18-5-3-9-30(14-18)13-16
    -7-8-20(23(33)34)21(10-16
    )36-19-6-2-4-17(11-19)25(
    26,27)28/h2,4,6-8,10-12,1
    8H,3,5,9,13-14H2,1H3,(H,3
    3,34)(H,29,32,35)/t18-/m0
    /s1;
    SLYIQORXPGMWOF-SFHVURJKSA-N    		 CC1=CN([C@H]2CCCN(C2)Cc3ccc(C(O)=O)c(Oc4
    cccc(c4)C(F)(F)F)c3)C(=O)NC1=O; FC(F)(F)
    c4cc(Oc1cc(ccc1C(=O)O)CN3CCCC(N2C=C(C(=O
    )NC2=O)C)C3)ccc4; CC1=CN(C(=O)NC1=O)C2CC
    CN(C2)Cc3ccc(c(c3)Oc4cccc(c4)C(F)(F)F)C(
    =O)O; CC1=CN([CH]2CCCN(C2)Cc3ccc(C(O)=O)
    c(Oc4cccc(c4)C(F)(F)F)c3)C(=O)NC1=O; CC1
    =CN(C(=O)NC1=O)[C@H]2CCCN(C2)Cc3ccc(c(c3
    )Oc4cccc(c4)C(F)(F)F)C(=O)O    		 4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}-2-[3-(trifluoromethyl)phenoxy]benzoic acid
    1101
    0Y7
    ZINC000095921020    		 8 C23 H25 Cl2 N O4 InChI=1S/C23H25Cl2NO4/c1-
    2-19(13-27)26-22(14-6-8-1
    7(24)9-7-14)20(15-4-3-5-1
    8(25)10-15)11-16(23(26)30
    )12-21(28)29/h3-10,16,19-
    20,22,27H,2,11-13H2,1H3,(
    H,28,29)/t16-,19+,20-,22-
    /m1/s1;
    MUYVUHCWOCMQPD-CJXUKZFBSA-N    		 CC[C@@H](CO)N1[C@@H]([C@H](C[C@H](CC(O)=
    O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3; CCC(CO
    )N1C(C(CC(C1=O)CC(=O)O)c2cccc(c2)Cl)c3cc
    c(cc3)Cl; CC[CH](CO)N1[CH]([CH](C[CH](CC
    (O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3; O=
    C(O)CC3C(=O)N(C(CO)CC)C(c1ccc(Cl)cc1)C(c
    2cccc(Cl)c2)C3; CC[C@@H](CO)N1[C@@H]([C@
    H](C[C@@H](C1=O)CC(=O)O)c2cccc(c2)Cl)c3c
    cc(cc3)Cl    		 {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl}acetic acid
    1102
    0Y8
    ZINC000098207892    		 0 C14 H13 Br N2 O3 InChI=1S/C14H13BrN2O3/c15
    -9-2-1-8-3-4-16-13(11(8)5
    -9)20-10-6-12(14(18)19)17
    -7-10/h1-5,10,12,17H,6-7H
    2,(H,18,19)/t10-,12+/m1/s
    1;
    AXTJAJXOHLUNEA-PWSUYJOCSA-N    		 OC(=O)[CH]1C[CH](CN1)Oc2nccc3ccc(Br)cc23
    ; OC(=O)[C@@H]1C[C@H](CN1)Oc2nccc3ccc(Br
    )cc23; c1cc(cc2c1ccnc2OC3CC(NC3)C(=O)O)B
    r; c1cc(cc2c1ccnc2O[C@@H]3C[C@H](NC3)C(=
    O)O)Br; O=C(O)C3NCC(Oc1nccc2c1cc(Br)cc2)
    C3    		 (4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-L-proline
    1103
    0Y9
    ZINC000013525914    		 0 C6 H9 N O2 InChI=1S/C6H9NO2/c1-2-4-3
    -6(4,7)5(8)9/h2,4H,1,3,7H
    2,(H,8,9)/t4-,6-/m1/s1;
    GALLMPFNVWUCGD-INEUFUBQSA-N    		 C=CC1CC1(C(=O)O)N; C=C[C@@H]1C[C@@]1(C(=
    O)O)N; N[C]1(C[CH]1C=C)C(O)=O; N[C@@]1(C
    [C@H]1C=C)C(O)=O; O=C(O)C1(N)CC1\C=C    		 (1R,2S)-1-amino-2-ethenylcyclopropanecarboxylic acid
    1104
    0YA
    ZINC000016123610    		 0 C3 H7 N O2 S InChI=1S/C3H7NO2S/c4-7(5,
    6)3-1-2-3/h3H,1-2H2,(H2,4
    ,5,6);
    WMSPXQIQBQAWLL-UHFFFAOYSA-N    		 N[S](=O)(=O)C1CC1; C1CC1S(=O)(=O)N; O=S(
    =O)(N)C1CC1    		 cyclopropanesulfonamide
    1105
    0YB
    CHEMBL2179277    		 2 C29 H34 Br N3 O5 InChI=1S/C29H34BrN3O5/c1-
    18-16-33(28(37)31-26(18)3
    4)21-8-6-12-32(17-21)24(1
    5-29(2,3)4)19-10-11-23(27
    (35)36)25(13-19)38-22-9-5
    -7-20(30)14-22/h5,7,9-11,
    13-14,16,21,24H,6,8,12,15
    ,17H2,1-4H3,(H,35,36)(H,3
    1,34,37)/t21-,24+/m0/s1;
    SXYGLXXKMZTVNB-XUZZJYLKSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2CCCN(C2)[C@H](CC
    (C)(C)C)c3ccc(c(c3)Oc4cccc(c4)Br)C(=O)O;
    CC1=CN([C@H]2CCCN(C2)[C@H](CC(C)(C)C)c3
    ccc(C(O)=O)c(Oc4cccc(Br)c4)c3)C(=O)NC1=O
    ; CC1=CN(C(=O)NC1=O)C2CCCN(C2)C(CC(C)(C)
    C)c3ccc(c(c3)Oc4cccc(c4)Br)C(=O)O; O=C(O
    )c2ccc(cc2Oc1cccc(Br)c1)C(N4CCCC(N3C=C(C
    (=O)NC3=O)C)C4)CC(C)(C)C; CC1=CN([CH]2CC
    CN(C2)[CH](CC(C)(C)C)c3ccc(C(O)=O)c(Oc4c
    ccc(Br)c4)c3)C(=O)NC1=O    		 2-(3-bromophenoxy)-4-{(1R)-3,3-dimethyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid
    1106
    0YC
    CHEMBL1988272
    ZINC000000001944    		 0 C6 H8 N2 InChI=1S/C6H8N2/c7-4-6-2-
    1-3-8-5-6/h1-3,5H,4,7H2;
    HDOUGSFASVGDCS-UHFFFAOYSA-N    		 NCc1cccnc1; n1cccc(c1)CN; c1cc(cnc1)CN 1-(pyridin-3-yl)methanamine
    1107
    0YD
    ZINC000098207893    		 0 C18 H14 Cl N O3 InChI=1S/C18H14ClNO3/c19-
    15-3-1-2-14(10-15)12-4-6-
    13(7-5-12)17-11-16(23-20-
    17)8-9-18(21)22/h1-7,10-1
    1H,8-9H2,(H,21,22);
    URCXEYDVUSIQLH-UHFFFAOYSA-N    		 OC(=O)CCc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3;
    c1cc(cc(c1)Cl)c2ccc(cc2)c3cc(on3)CCC(=O
    )O; Clc3cccc(c2ccc(c1noc(c1)CCC(=O)O)cc2
    )c3    		 3-[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]propanoic acid
    1108
    0YE
    CHEMBL2442685    		 0 C12 H11 N O3 InChI=1S/C12H11NO3/c14-12
    (15)7-6-10-8-11(13-16-10)
    9-4-2-1-3-5-9/h1-5,8H,6-7
    H2,(H,14,15);
    QIBVLSLOHQJUNF-UHFFFAOYSA-N    		 OC(=O)CCc1onc(c1)c2ccccc2; c1ccc(cc1)c2c
    c(on2)CCC(=O)O; O=C(O)CCc2onc(c1ccccc1)c
    2    		 3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid
    1109
    0YF
    ZINC000009998612    		 0 C15 H14 O2 InChI=1S/C15H14O2/c16-15(
    17)11-8-12-6-9-14(10-7-12
    )13-4-2-1-3-5-13/h1-7,9-1
    0H,8,11H2,(H,16,17);
    MVFHRQWYCXYYMU-UHFFFAOYSA-N    		 O=C(O)CCc1ccc(cc1)c2ccccc2; c1ccc(cc1)c2
    ccc(cc2)CCC(=O)O; OC(=O)CCc1ccc(cc1)c2cc
    ccc2    		 3-(biphenyl-4-yl)propanoic acid
    1110
    0YG
    ZINC000103521097    		 0 C11 H12 N2 O4 InChI=1S/C11H12N2O4/c12-9
    (11(17)13-6-10(15)16)5-7-
    1-3-8(14)4-2-7/h1-5,14H,6
    ,12H2,(H,13,17)(H,15,16)/
    b9-5-;
    LQVABVRJNRHIKV-UITAMQMPSA-N    		 c1cc(ccc1C=C(C(=O)NCC(=O)O)N)O; NC(=Cc1c
    cc(O)cc1)C(=O)NCC(O)=O; NC(=C\c1ccc(O)cc
    1)/C(=O)NCC(O)=O; c1cc(ccc1/C=C(/C(=O)NC
    C(=O)O)\N)O    		 N-[(2Z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoyl]glycine
    1111
    0YH
    CHEMBL2207431
    ZINC000095561879    		 1 C26 H30 N6 O2 InChI=1S/C26H30N6O2/c1-16
    -7-9-18(10-8-16)32-24(15-
    22(31-32)26(3,4)5)28-25(3
    3)27-23-14-21(29-30-23)20
    -12-11-19(34-6)13-17(20)2
    /h7-15H,1-6H3,(H3,27,28,2
    9,30,33);
    LATBWIWKSPOPNK-UHFFFAOYSA-N    		 O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)Nc3cc(
    nn3)c4c(cc(OC)cc4)C; COc1ccc(c(C)c1)c2cc
    ([nH]n2)NC(=O)Nc3cc(nn3c4ccc(C)cc4)C(C)(
    C)C; Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O
    )Nc3cc(n[nH]3)c4ccc(cc4C)OC    		 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(4-methoxy-2-methylphenyl)-1H-pyrazol-5-yl]urea
    1112
    0YI    		 2 C12 H11 Cl N4 O InChI=1S/C12H11ClN4O/c13-
    9-4-2-1-3-8(9)7-17-12-10(
    11(14)18)15-5-6-16-12/h1-
    6H,7H2,(H2,14,18)(H,16,17
    );
    SZIKCJPPVPPUMU-UHFFFAOYSA-N    		 c1ccc(c(c1)CNc2c(nccn2)C(=O)N)Cl; NC(=O)
    c1nccnc1NCc2ccccc2Cl    		 3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide
    1113
    0YJ
    CHEMBL2207427
    ZINC000095562621    		 1 C27 H32 N6 O2 InChI=1S/C27H32N6O2/c1-16
    (2)28-25(34)21-14-18-8-7-
    9-20(24(18)29-21)30-26(35
    )31-23-15-22(27(4,5)6)32-
    33(23)19-12-10-17(3)11-13
    -19/h7-16,29H,1-6H3,(H,28
    ,34)(H2,30,31,35);
    WGABQSVUYBMTBW-UHFFFAOYSA-N    		 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3c
    ccc4c3[nH]c(c4)C(=O)NC(C)C; O=C(NC(C)C)c
    2cc1cccc(c1n2)NC(=O)Nc4cc(nn4c3ccc(cc3)C
    )C(C)(C)C; CC(C)NC(=O)c1[nH]c2c(NC(=O)Nc
    3cc(nn3c4ccc(C)cc4)C(C)(C)C)cccc2c1    		 7-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)-N-(propan-2-yl)-1H-indole-2-carboxamide
    1114
    0YK
    CHEMBL4594403
    DB16304    		 6 C19 H23 N3 O3 S InChI=1S/C19H23N3O3S/c1-1
    4-13-22-11-12-26(23,24)21
    -19(22)18(20-14)15-7-9-17
    (10-8-15)25-16-5-3-2-4-6-
    16/h7-10,13,16H,2-6,11-12
    H2,1H3;
    PXJBHEHFVQVDDS-UHFFFAOYSA-N    		 CC1=CN2CC[S](=O)(=O)N=C2C(=N1)c3ccc(OC4C
    CCCC4)cc3; CC1=CN2CCS(=O)(=O)N=C2C(=N1)c
    3ccc(cc3)OC4CCCCC4    		 7-(4-cyclohexyloxyphenyl)-9-methyl-4$l^{6}-thia-1$l^{4},5,8-triazabicyclo[4.4.0]deca-1(10),6,8-triene 4,4-dioxide
    1115
    0YL
    ZINC000098207894    		 0 C25 H20 Br Cl N O5 P InChI=1S/C25H20BrClNO5P/c
    26-20-8-10-23(11-9-20)34(
    31,32)15-19(25(29)30)13-2
    2-14-24(28-33-22)17-6-4-1
    6(5-7-17)18-2-1-3-21(27)1
    2-18/h1-12,14,19H,13,15H2
    ,(H,29,30)(H,31,32)/t19-/
    m1/s1;
    FPDHTOQZULOEJD-LJQANCHMSA-N    		 Brc1ccc(cc1)P(=O)(O)CC(C(=O)O)Cc4onc(c3c
    cc(c2cccc(Cl)c2)cc3)c4; c1cc(cc(c1)Cl)c2
    ccc(cc2)c3cc(on3)CC(CP(=O)(c4ccc(cc4)Br)
    O)C(=O)O; OC(=O)[CH](Cc1onc(c1)c2ccc(cc2
    )c3cccc(Cl)c3)C[P](O)(=O)c4ccc(Br)cc4; c
    1cc(cc(c1)Cl)c2ccc(cc2)c3cc(on3)C[C@H](C
    P(=O)(c4ccc(cc4)Br)O)C(=O)O; OC(=O)[C@H]
    (Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3)C[P](O
    )(=O)c4ccc(Br)cc4    		 (2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoic acid
    1116
    0YN
    CHEMBL401772
    ZINC000029128992    		 8 C13 H17 N3 O S InChI=1S/C13H17N3OS/c1-8-
    11(7-18-12(8)3-4-17)5-10-
    6-15-9(2)16-13(10)14/h6-7
    ,17H,3-5H2,1-2H3,(H2,14,1
    5,16);
    HLBXMICRXICHJQ-UHFFFAOYSA-N    		 Cc1ncc(Cc2csc(CCO)c2C)c(N)n1; Cc1c(csc1C
    CO)Cc2cnc(nc2N)C; n1c(c(cnc1C)Cc2c(c(sc2
    )CCO)C)N    		 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophen-2-yl}ethanol
    1117
    0YO
    CHEMBL2203552
    ZINC000095559065    		 1 C21 H17 N5 O2 InChI=1S/C21H17N5O2/c1-28
    -18-11-24-20(13-8-12-4-2-
    3-5-15(12)23-10-13)26-19(
    18)17-9-14-16(25-17)6-7-2
    2-21(14)27/h2-5,8-11,25H,
    6-7H2,1H3,(H,22,27);
    CIUATZJWGJGLPW-UHFFFAOYSA-N    		 COc1cnc(nc1c2cc3c([nH]2)CCNC3=O)c4cc5ccc
    cc5nc4; O=C2c1cc(nc1CCN2)c3nc(ncc3OC)c4c
    c5ccccc5nc4; COc1cnc(nc1c2[nH]c3CCNC(=O)
    c3c2)c4cnc5ccccc5c4    		 2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
    1118
    0YP    		 3 C22 H22 Br N3 O5 InChI=1S/C22H22BrN3O5/c1-
    31-18-8-4-3-7-17(18)19(23
    )20(22(28)25-13-5-2-6-14-
    25)24-21(27)15-9-11-16(12
    -10-15)26(29)30/h3-4,7-12
    H,2,5-6,13-14H2,1H3,(H,24
    ,27);
    OQIUTYABZMBBME-UHFFFAOYSA-N    		 O=C(\C(=C(\Br)c1ccccc1OC)NC(=O)c2ccc([N+
    ]([O-])=O)cc2)N3CCCCC3; COc1ccccc1C(Br)=
    C(NC(=O)c2ccc(cc2)[N+]([O-])=O)C(=O)N3CC
    CCC3; COc1ccccc1\C(Br)=C(\NC(=O)c2ccc(cc
    2)[N+]([O-])=O)C(=O)N3CCCCC3; COc1ccccc1
    C(=C(C(=O)N2CCCCC2)NC(=O)c3ccc(cc3)[N+](
    =O)[O-])Br    		 N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide
    1119
    0YQ
    ZINC000095920633    		 1 C17 H23 N5 O11 InChI=1S/C17H23N5O11/c23-
    8-1-4-22(17(32)20-8)16-13
    (30)12(29)14(33-16)15(31)
    19-3-2-18-9(24)5-21(6-10(
    25)26)7-11(27)28/h1,4,12-
    14,16,29-30H,2-3,5-7H2,(H
    ,18,24)(H,19,31)(H,25,26)
    (H,27,28)(H,20,23,32)/t12
    -,13+,14-,16+/m0/s1;
    YIXIGZCQDCRABL-KNCOVGOOSA-N    		 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@
    H](O2)C(=O)NCCNC(=O)CN(CC(=O)O)CC(=O)O)O
    )O; O[C@@H]1[C@H](O)[C@H](O[C@H]1N2C=CC(
    =O)NC2=O)C(=O)NCCNC(=O)CN(CC(O)=O)CC(O)=
    O; O[CH]1[CH](O)[CH](O[CH]1N2C=CC(=O)NC2
    =O)C(=O)NCCNC(=O)CN(CC(O)=O)CC(O)=O; C1=
    CN(C(=O)NC1=O)C2C(C(C(O2)C(=O)NCCNC(=O)C
    N(CC(=O)O)CC(=O)O)O)O; O=C(O)CN(CC(=O)O)
    CC(=O)NCCNC(=O)C2OC(N1C(=O)NC(=O)C=C1)C(
    O)C2O    		 2,2'-[(2-{[2-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)ethyl]amino}-2-oxoethyl)imino]diacetic acid (non-preferred name)
    1120
    0YR    		 16 C5 H11 N O6 InChI=1S/C5H11NO6/c7-1-2(
    8)3(9)4(10)5(11)6-12/h2-4
    ,7-10,12H,1H2,(H,6,11)/t2
    -,3-,4-/m1/s1;
    AGVYHANDLPZRFS-BXXZVTAOSA-N    		 O=C(NO)C(O)C(O)C(O)CO; C(C(C(C(C(=O)NO)O
    )O)O)O; C([C@H]([C@H]([C@H](C(=O)NO)O)O)
    O)O; OC[CH](O)[CH](O)[CH](O)C(=O)NO; OC[
    C@@H](O)[C@@H](O)[C@@H](O)C(=O)NO    		 (2R,3R,4R)-N,2,3,4,5-pentakis(oxidanyl)pentanamide;
    D-ribonohydroxamate
    1121
    0YS
    ZINC000004394272    		 2 C18 H21 Cl2 N3 O9 InChI=1S/C18H21Cl2N3O9/c1
    9-8-3-6(4-9(20)12(8)24)14
    (26)22-10(15(27)28)5-7-1-
    2-18(23-7,17(31)32)13(25)
    11(21)16(29)30/h3-4,7,10-
    11,13,23-25H,1-2,5,21H2,(
    H,22,26)(H,27,28)(H,29,30
    )(H,31,32)/t7-,10+,11-,13
    +,18-/m1/s1;
    AJQRDRIPQOAJCM-BWOKQULHSA-N    		 c1c(cc(c(c1Cl)O)Cl)C(=O)NC(CC2CCC(N2)(C(
    C(C(=O)O)N)O)C(=O)O)C(=O)O; N[C@H]([C@H]
    (O)[C@]1(CC[C@H](C[C@H](NC(=O)c2cc(Cl)c(
    O)c(Cl)c2)C(O)=O)N1)C(O)=O)C(O)=O; N[CH]
    ([CH](O)[C]1(CC[CH](C[CH](NC(=O)c2cc(Cl)
    c(O)c(Cl)c2)C(O)=O)N1)C(O)=O)C(O)=O; O=C
    (O)C(N)C(O)C2(C(=O)O)NC(CC(NC(=O)c1cc(Cl
    )c(O)c(Cl)c1)C(=O)O)CC2; c1c(cc(c(c1Cl)O
    )Cl)C(=O)N[C@@H](C[C@H]2CC[C@@](N2)([C@H
    ]([C@H](C(=O)O)N)O)C(=O)O)C(=O)O    		 (5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-L-proline;
    (-)-kaitocephalin
    1122
    0YT    		 2 C8 H15 N O5 S InChI=1S/C8H15NO5S/c1-3(1
    1)9-5-7(13)6(12)4(2-10)15
    -8(5)14/h4-8,10,12-14H,2H
    2,1H3,(H,9,11)/t4-,5-,6-,
    7-,8-/m1/s1;
    DYCCLPFFILCZGU-FMDGEEDCSA-N    		 CC(=O)N[C@H]1[C@H](O)S[C@H](CO)[C@@H](O)
    [C@@H]1O; CC(=O)N[CH]1[CH](O)S[CH](CO)[C
    H](O)[CH]1O; CC(=O)NC1C(C(C(SC1O)CO)O)O;
    O=C(NC1C(O)C(O)C(SC1O)CO)C    		 2-acetamido-2-deoxy-5-thio-beta-D-glucopyranose;
    2-(acetylamino)-2-deoxy-5-thio-beta-D-glucopyranose;
    2-acetamido-2-deoxy-5-thio-beta-D-glucose;
    2-acetamido-2-deoxy-5-thio-D-glucose;
    2-acetamido-2-deoxy-5-thio-glucose
    1123
    0YU
    ZINC000095920743    		 2 C26 H21 N7 O4 InChI=1S/C26H21N7O4/c34-2
    5(31-19-6-1-16(2-7-19)23-
    27-11-12-28-23)18-5-10-21
    (22(15-18)33(36)37)26(35)
    32-20-8-3-17(4-9-20)24-29
    -13-14-30-24/h1-10,13-15H
    ,11-12H2,(H,27,28)(H,29,3
    0)(H,31,34)(H,32,35);
    OPTOKWNMZJTIEO-UHFFFAOYSA-N    		 [O-][N+](=O)c1cc(ccc1C(=O)Nc2ccc(cc2)c3[
    nH]ccn3)C(=O)Nc4ccc(cc4)C5=NCCN5; c1cc(c
    cc1c2[nH]ccn2)NC(=O)c3ccc(cc3[N+](=O)[O-
    ])C(=O)Nc4ccc(cc4)C5=NCCN5; [O-][N+](=O)
    c3c(C(=O)Nc2ccc(c1nccn1)cc2)ccc(c3)C(=O)
    Nc5ccc(C4=NCCN4)cc5    		 N~4~-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N~1~-[4-(1H-imidazol-2-yl)phenyl]-2-nitrobenzene-1,4-dicarboxamide
    1124
    0YV
    CHEMBL484085
    ZINC000043178727    		 2 C26 H22 Br2 N2 InChI=1S/C26H22Br2N2/c27-
    25-15-21(13-23(17-25)8-10
    -29)6-4-19-2-1-3-20(12-19
    )5-7-22-14-24(9-11-30)18-
    26(28)16-22/h1-3,12-18H,8
    -11,29-30H2;
    JSVQCKAPBSOZCB-UHFFFAOYSA-N    		 NCCc1cc(Br)cc(c1)C#Cc2cccc(c2)C#Cc3cc(Br
    )cc(CCN)c3; c1cc(cc(c1)C#Cc2cc(cc(c2)Br)
    CCN)C#Cc3cc(cc(c3)Br)CCN; Brc3cc(C#Cc2cc
    cc(C#Cc1cc(cc(Br)c1)CCN)c2)cc(c3)CCN    		 2,2'-{benzene-1,3-diylbis[ethyne-2,1-diyl(5-bromobenzene-3,1-diyl)]}diethanamine
    1125
    0YW
    ZINC000098207899    		 3 C24 H30 N2 O6 InChI=1S/C24H30N2O6/c1-2-
    3-4-5-6-7-8-9-15-32-20-12
    -10-11-18(16-20)23(27)25-
    22-14-13-19(26(30)31)17-2
    1(22)24(28)29/h10-14,16-1
    7H,2-9,15H2,1H3,(H,25,27)
    (H,28,29);
    PZXIQAYPKSOMHD-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc(c(C(=O)O)c1)NC(=O)c2cc
    (OCCCCCCCCCC)ccc2; CCCCCCCCCCOc1cccc(c1)
    C(=O)Nc2ccc(cc2C(=O)O)[N+](=O)[O-]; CCCC
    CCCCCCOc1cccc(c1)C(=O)Nc2ccc(cc2C(O)=O)[
    N+]([O-])=O    		 2-{[3-(decyloxy)benzoyl]amino}-5-nitrobenzoic acid
    1126
    0YX
    ZINC000098207900    		 1 C21 H28 Br O5 P InChI=1S/C21H28BrO5P/c1-2
    -3-4-5-6-7-13-26-19-10-8-
    9-17(14-19)16-27-20-12-11
    -18(22)15-21(20)28(23,24)
    25/h8-12,14-15H,2-7,13,16
    H2,1H3,(H2,23,24,25);
    XTZIHTNEICPHNT-UHFFFAOYSA-N    		 CCCCCCCCOc1cccc(c1)COc2ccc(cc2P(=O)(O)O)
    Br; Brc2cc(c(OCc1cccc(OCCCCCCCC)c1)cc2)P
    (=O)(O)O; CCCCCCCCOc1cccc(COc2ccc(Br)cc2
    [P](O)(O)=O)c1    		 (5-bromo-2-{[3-(octyloxy)benzyl]oxy}phenyl)phosphonic acid
    1127
    0YY
    CHEMBL2063259
    ZINC000101516214    		 2 C18 H24 O5 InChI=1S/C18H24O5/c1-2-3-
    4-5-6-7-12-23-15-10-8-14(
    9-11-15)16(19)13-17(20)18
    (21)22/h8-11,13,20H,2-7,1
    2H2,1H3,(H,21,22)/b17-13-;
    LOLDLWKHRAJWHI-LGMDPLHJSA-N    		 CCCCCCCCOc1ccc(cc1)C(=O)C=C(C(=O)O)O; CC
    CCCCCCOc1ccc(cc1)C(=O)\C=C(O)\C(O)=O; CC
    CCCCCCOc1ccc(cc1)C(=O)/C=C(/C(=O)O)\O; C
    CCCCCCCOc1ccc(cc1)C(=O)C=C(O)C(O)=O; O=C
    (O)C(\O)=C\C(=O)c1ccc(OCCCCCCCC)cc1    		 (2Z)-2-hydroxy-4-[4-(octyloxy)phenyl]-4-oxobut-2-enoic acid
    1128
    0YZ
    CHEMBL2063258
    ZINC000101516206    		 3 C20 H28 O5 InChI=1S/C20H28O5/c1-2-3-
    4-5-6-7-8-9-13-25-17-12-1
    0-11-16(14-17)18(21)15-19
    (22)20(23)24/h10-12,14-15
    ,22H,2-9,13H2,1H3,(H,23,2
    4)/b19-15-;
    QHFZPXDAWCLNPO-CYVLTUHYSA-N    		 CCCCCCCCCCOc1cccc(c1)C(=O)C=C(O)C(O)=O;
    CCCCCCCCCCOc1cccc(c1)C(=O)C=C(C(=O)O)O;
    O=C(O)C(\O)=C\C(=O)c1cc(OCCCCCCCCCC)ccc1
    ; CCCCCCCCCCOc1cccc(c1)C(=O)/C=C(/C(=O)O
    )\O; CCCCCCCCCCOc1cccc(c1)C(=O)\C=C(O)\C
    (O)=O    		 (2Z)-4-[3-(decyloxy)phenyl]-2-hydroxy-4-oxobut-2-enoic acid
    1129
    0Z0    		 1 C21 H19 F6 N3 O3 InChI=1S/C21H19F6N3O3/c1-
    12(17(31)29-15-9-7-14(8-1
    0-15)20(22,23)24)28-18(32
    )16(30-19(33)21(25,26)27)
    11-13-5-3-2-4-6-13/h2-10,
    12,16H,11H2,1H3,(H,28,32)
    (H,29,31)(H,30,33)/t12-,1
    6-/m0/s1;
    YVHDCJDFGBMJNF-LRDDRELGSA-N    		 C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)C(F)(F)
    F)C(=O)Nc2ccc(cc2)C(F)(F)F; C[C@H](NC(=O
    )[C@H](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)Nc2
    ccc(cc2)C(F)(F)F; O=C(Nc1ccc(cc1)C(F)(F)
    F)C(NC(=O)C(NC(=O)C(F)(F)F)Cc2ccccc2)C    		 N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide;
    TFAP
    1130
    0Z1    		 1 C22 H32 F3 N4 O3 InChI=1S/C22H31F3N4O3/c1-
    14(2)15-8-10-16(11-9-15)2
    7-19(30)18-7-5-13-29(18)2
    0(31)17(6-3-4-12-26)28-21
    (32)22(23,24)25/h8-11,14,
    17-18H,3-7,12-13,26H2,1-2
    H3,(H,27,30)(H,28,32)/p+1
    /t17-,18-/m0/s1;
    BEGRGCCTDSKILY-ROUUACIJSA-O    		 CC(C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](
    CCCC[NH3+])NC(=O)C(F)(F)F)cc1; CC(C)c1cc
    c(cc1)NC(=O)C2CCCN2C(=O)C(CCCC[NH3+])NC(
    =O)C(F)(F)F; CC(C)c1ccc(NC(=O)[CH]2CCCN2
    C(=O)[CH](CCCC[NH3+])NC(=O)C(F)(F)F)cc1;
    O=C(Nc1ccc(cc1)C(C)C)C2N(C(=O)C(NC(=O)C
    (F)(F)F)CCCC[NH3+])CCC2; CC(C)c1ccc(cc1)
    NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])
    NC(=O)C(F)(F)F    		 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-prolinamide
    1131
    0Z2
    ZINC000033360209    		 1 C18 H21 F6 N3 O3 InChI=1S/C18H21F6N3O3/c1-
    9(2)8-13(27-16(30)18(22,2
    3)24)15(29)25-10(3)14(28)
    26-12-6-4-11(5-7-12)17(19
    ,20)21/h4-7,9-10,13H,8H2,
    1-3H3,(H,25,29)(H,26,28)(
    H,27,30)/t10-,13-/m0/s1;
    COFHEZKAONGFAP-GWCFXTLKSA-N    		 CC(C)CC(C(=O)NC(C)C(=O)Nc1ccc(cc1)C(F)(F
    )F)NC(=O)C(F)(F)F; CC(C)C[C@@H](C(=O)N[C
    @@H](C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)C(
    F)(F)F; CC(C)C[CH](NC(=O)C(F)(F)F)C(=O)N
    [CH](C)C(=O)Nc1ccc(cc1)C(F)(F)F; CC(C)C[
    C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](C)C(=O)
    Nc1ccc(cc1)C(F)(F)F; O=C(Nc1ccc(cc1)C(F)
    (F)F)C(NC(=O)C(NC(=O)C(F)(F)F)CC(C)C)C    		 N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide;
    TFLA
    1132
    0Z3    		 1 C26 H34 F3 N4 O3 InChI=1S/C26H33F3N4O3/c1-
    17(2)19-11-13-20(14-12-19
    )31-24(35)22(16-18-8-4-3-
    5-9-18)32-23(34)21(10-6-7
    -15-30)33-25(36)26(27,28)
    29/h3-5,8-9,11-14,17,21-2
    2H,6-7,10,15-16,30H2,1-2H
    3,(H,31,35)(H,32,34)(H,33
    ,36)/p+1/t21-,22-/m0/s1;
    SKWCLCMPIGFAOR-VXKWHMMOSA-O    		 CC(C)c1ccc(cc1)NC(=O)[C@H](Cc2ccccc2)NC(
    =O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F; CC(C
    )c1ccc(cc1)NC(=O)C(Cc2ccccc2)NC(=O)C(CCC
    C[NH3+])NC(=O)C(F)(F)F; CC(C)c1ccc(NC(=O
    )[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])
    NC(=O)C(F)(F)F)cc1; O=C(Nc1ccc(cc1)C(C)C
    )C(NC(=O)C(NC(=O)C(F)(F)F)CCCC[NH3+])Cc2
    ccccc2; CC(C)c1ccc(NC(=O)[CH](Cc2ccccc2)
    NC(=O)[CH](CCCC[NH3+])NC(=O)C(F)(F)F)cc1    		 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-phenylalaninamide
    1133
    0Z4    		 1 C23 H36 F3 N4 O3 InChI=1S/C23H35F3N4O3/c1-
    14(2)13-19(21(32)28-17-10
    -8-16(9-11-17)15(3)4)29-2
    0(31)18(7-5-6-12-27)30-22
    (33)23(24,25)26/h8-11,14-
    15,18-19H,5-7,12-13,27H2,
    1-4H3,(H,28,32)(H,29,31)(
    H,30,33)/p+1/t18-,19-/m0/
    s1;
    OSCPPTDAQZTYFO-OALUTQOASA-O    		 CC(C)C[C@@H](C(=O)Nc1ccc(cc1)C(C)C)NC(=O
    )[C@H](CCCC[NH3+])NC(=O)C(F)(F)F; CC(C)C
    [C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(
    F)F)C(=O)Nc1ccc(cc1)C(C)C; CC(C)C[CH](NC
    (=O)[CH](CCCC[NH3+])NC(=O)C(F)(F)F)C(=O)
    Nc1ccc(cc1)C(C)C; CC(C)CC(C(=O)Nc1ccc(cc
    1)C(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(F)(F)
    F; O=C(Nc1ccc(cc1)C(C)C)C(NC(=O)C(NC(=O)
    C(F)(F)F)CCCC[NH3+])CC(C)C    		 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-leucinamide
    1134
    0Z6    		 8 C25 H36 Cl N6 O3 InChI=1S/C25H35ClN6O3/c26
    -16-22(33)20(12-7-13-30-2
    5(28)29)31-24(35)21(15-18
    -10-5-2-6-11-18)32-23(34)
    19(27)14-17-8-3-1-4-9-17/
    h1-6,8-11,19-22,33H,7,12-
    16,27H2,(H,31,35)(H,32,34
    )(H4,28,29,30)/p+1/t19-,2
    0+,21+,22-/m1/s1;
    ZKHBINZTIMXMQW-CLAROIROSA-O    		 N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=
    O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl; c1cc
    c(cc1)C[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O
    )N[C@@H](CCCNC(=[NH2+])N)[C@@H](CCl)O)N;
    ClCC(O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc
    2ccccc2)CCCNC(=[NH2+])\N; c1ccc(cc1)CC(C
    (=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=[NH2+])N
    )C(CCl)O)N; N[C@H](Cc1ccccc1)C(=O)N[C@@H
    ](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=[NH2+]
    )[C@H](O)CCl    		 D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide;
    FFRCK
    1135
    0Z7    		 2 C27 H38 Cl N6 O4 InChI=1S/C27H37ClN6O4/c1-
    18(35)32-22(15-19-9-4-2-5
    -10-19)25(37)34-23(16-20-
    11-6-3-7-12-20)26(38)33-2
    1(24(36)17-28)13-8-14-31-
    27(29)30/h2-7,9-12,21-24,
    36H,8,13-17H2,1H3,(H,32,3
    5)(H,33,38)(H,34,37)(H4,2
    9,30,31)/p+1/t21-,22+,23-
    ,24+/m0/s1;
    SPENPXIFXGPVHG-UARRHKHWSA-O    		 CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c
    cccc2)C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H
    ](CCl)O; CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C
    @@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=[NH
    2+])[C@H](O)CCl; C(C(C(NC(C(NC(C(NC(=O)C
    )Cc1ccccc1)=O)Cc2ccccc2)=O)CCCN\C(=N)N)O
    )Cl; CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc2ccccc
    2)C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O; CC(=O
    )N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(
    =O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl    		 N-acetyl-D-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide
    1136
    0Z9
    ZINC000098207902    		 1 C17 H25 N3 O5 InChI=1S/C17H25N3O5/c1-11
    (2)9-14(16(22)18-12(3)15(
    21)20-24)19-17(23)25-10-1
    3-7-5-4-6-8-13/h4-8,11-12
    ,14,24H,9-10H2,1-3H3,(H,1
    8,22)(H,19,23)(H,20,21)/t
    12-,14-/m0/s1;
    GFVPLCZPHFWQIY-JSGCOSHPSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C)C(=O)NO)NC(=
    O)OCc1ccccc1; O=C(NO)C(NC(=O)C(NC(=O)OCc
    1ccccc1)CC(C)C)C; CC(C)C[C@H](NC(=O)OCc1
    ccccc1)C(=O)N[C@@H](C)C(=O)NO; CC(C)CC(C
    (=O)NC(C)C(=O)NO)NC(=O)OCc1ccccc1; CC(C)
    C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C)C(=O
    )NO    		 N-[(benzyloxy)carbonyl]-L-leucyl-N-hydroxy-L-alaninamide
    1137
    0ZA
    CHEMBL2346796
    ZINC000095605836    		 1 C21 H21 Cl N4 O2 InChI=1S/C21H21ClN4O2/c1-
    21(2)12-14-11-15(22)8-9-1
    6(14)18(25-21)23-17(19-24
    -20(27)28-26-19)10-13-6-4
    -3-5-7-13/h3-9,11,17H,10,
    12H2,1-2H3,(H,23,25)(H,24
    ,26,27)/t17-/m0/s1;
    XREOSEVJCQGCHE-KRWDZBQOSA-N    		 CC1(C)Cc2cc(Cl)ccc2C(=N1)N[CH](Cc3ccccc3
    )C4=NC(=O)ON4; CC1(Cc2cc(ccc2C(=N1)NC(Cc
    3ccccc3)C4=NC(=O)ON4)Cl)C; CC1(C)Cc2cc(C
    l)ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)O
    N4; Clc4cc1c(C(=NC(C)(C)C1)NC(C2=NC(=O)O
    N2)Cc3ccccc3)cc4; CC1(Cc2cc(ccc2C(=N1)N[
    C@@H](Cc3ccccc3)C4=NC(=O)ON4)Cl)C    		 3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one
    1138
    0ZB
    ZINC000013528370    		 1 C18 H25 N3 O6 InChI=1S/C18H25N3O6/c1-11
    (2)8-13(17(25)21-27)16(24
    )20-14(9-15(22)23)18(26)1
    9-10-12-6-4-3-5-7-12/h3-7
    ,11,13-14,27H,8-10H2,1-2H
    3,(H,19,26)(H,20,24)(H,21
    ,25)(H,22,23)/t13-,14-/m0
    /s1;
    JXOYCIWPPBHZCO-KBPBESRZSA-N    		 O=C(NO)C(C(=O)NC(C(=O)NCc1ccccc1)CC(=O)O
    )CC(C)C; CC(C)C[CH](C(=O)NO)C(=O)N[CH](C
    C(O)=O)C(=O)NCc1ccccc1; CC(C)C[C@@H](C(=
    O)NO)C(=O)N[C@H](CC(O)=O)C(=O)NCc1ccccc1    		 N-benzyl-N~2~-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alpha-asparagine
    1139
    0ZC    		 1 C23 H25 N3 O5 InChI=1S/C23H25N3O5/c1-13
    (2)10-17(25-21(27)20-8-5-
    9-31-20)22(28)26-12-18-15
    (11-19(26)23(29)30)14-6-3
    -4-7-16(14)24-18/h3-9,13,
    17,19,24H,10-12H2,1-2H3,(
    H,25,27)(H,29,30)/t17-,19
    -/m0/s1;
    DNEGAJMITFSILM-HKUYNNGSSA-N    		 CC(C)C[C@H](NC(=O)c1occc1)C(=O)N2Cc3[nH]
    c4ccccc4c3C[C@H]2C(O)=O; O=C(NC(C(=O)N3C
    (C(=O)O)Cc2c1ccccc1nc2C3)CC(C)C)c4occc4;
    CC(C)C[CH](NC(=O)c1occc1)C(=O)N2Cc3[nH]
    c4ccccc4c3C[CH]2C(O)=O    		 (3R)-2-[N-(furan-2-ylcarbonyl)-L-leucyl]-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid;
    Furoyl-LeusycloTrp;
    Po1656
    1140
    0ZD
    CHEMBL3960452
    ZINC000150339600    		 4 C46 H50 N4 O10 S2 InChI=1S/C46H50N4O10S2/c1
    -31(2)41(45(53)54)49(61(5
    7,58)39-22-18-35(19-23-39
    )33-12-7-5-8-13-33)28-26-
    47-43(51)37-16-11-17-38(3
    0-37)44(52)48-27-29-50(42
    (32(3)4)46(55)56)62(59,60
    )40-24-20-36(21-25-40)34-
    14-9-6-10-15-34/h5-25,30-
    32,41-42H,26-29H2,1-4H3,(
    H,47,51)(H,48,52)(H,53,54
    )(H,55,56)/t41-,42-/m1/s1;
    JEFGHXXQQOIPKU-NCRNUEESSA-N    		 CC(C)[CH](N(CCNC(=O)c1cccc(c1)C(=O)NCCN(
    [CH](C(C)C)C(O)=O)[S](=O)(=O)c2ccc(cc2)c
    3ccccc3)[S](=O)(=O)c4ccc(cc4)c5ccccc5)C(
    O)=O; O=S(=O)(N(C(C(=O)O)C(C)C)CCNC(=O)c
    3cccc(C(=O)NCCN(C(C(=O)O)C(C)C)S(=O)(=O)
    c2ccc(c1ccccc1)cc2)c3)c5ccc(c4ccccc4)cc5
    ; CC(C)[C@H](C(=O)O)N(CCNC(=O)c1cccc(c1)
    C(=O)NCCN([C@H](C(C)C)C(=O)O)S(=O)(=O)c2
    ccc(cc2)c3ccccc3)S(=O)(=O)c4ccc(cc4)c5cc
    ccc5; CC(C)C(C(=O)O)N(CCNC(=O)c1cccc(c1)
    C(=O)NCCN(C(C(C)C)C(=O)O)S(=O)(=O)c2ccc(
    cc2)c3ccccc3)S(=O)(=O)c4ccc(cc4)c5ccccc5
    ; CC(C)[C@@H](N(CCNC(=O)c1cccc(c1)C(=O)N
    CCN([C@H](C(C)C)C(O)=O)[S](=O)(=O)c2ccc(
    cc2)c3ccccc3)[S](=O)(=O)c4ccc(cc4)c5cccc
    c5)C(O)=O    		 N,N'-bis(2-[(biphenyl-4ylsulfonyl)[(2R)-1-hydroxy-3-methyl-1-oxobutan-2-yl]-amino]ethyl)benzene-1,3-dicarboxamide
    1141
    0ZE    		 1 C29 H38 N7 O3 S InChI=1S/C29H37N7O3S/c30-
    28(31)33-16-6-10-21(24(37
    )26-35-20-9-4-5-11-23(20)
    40-26)34-25(38)22-13-12-1
    9-14-15-29(32,27(39)36(19
    )22)17-18-7-2-1-3-8-18/h1
    -5,7-9,11,19,21-22,24,37H
    ,6,10,12-17,32H2,(H,34,38
    )(H4,30,31,33)/p+1/t19-,2
    1+,22+,24+,29+/m1/s1;
    DKILHAQNHIMEGI-ICSWELKVSA-O    		 NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CC[C@@
    H]2CC[C@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)
    c4sc5ccccc5n4; c1ccc(cc1)CC2(CCC3CCC(N3C
    2=O)C(=O)NC(CCCNC(=[NH2+])N)C(c4nc5ccccc
    5s4)O)N; c1ccc(cc1)C[C@]2(CC[C@H]3CC[C@H
    ](N3C2=O)C(=O)N[C@@H](CCCNC(=[NH2+])N)[C
    @@H](c4nc5ccccc5s4)O)N; O=C4N1C(CCC1C(=O
    )NC(CCCNC(=[NH2+])\N)C(O)c2nc3ccccc3s2)C
    CC4(N)Cc5ccccc5; NC(=[NH2+])NCCC[CH](NC(
    =O)[CH]1CC[CH]2CC[C](N)(Cc3ccccc3)C(=O)N
    12)[CH](O)c4sc5ccccc5n4    		 [[[(4S,5S)-4-[[(3S,6S,8aR)-6-azanyl-5-oxo-6-(phenylmethyl)-1,2,3,7,8,8a-hexahydroindolizin-3-yl]carbonylamino]-5-(1,3-b enzothiazol-2-yl)-5-hydroxy-pentyl]amino]-azanyl-methylidene]azanium;
    MOL-168
    1142
    0ZG
    CHEMBL146492    		 1 C22 H28 N4 O3 S InChI=1S/C22H28N4O3S/c1-1
    6-8-10-19(11-9-16)30(28,2
    9)25-20(22(27)26-12-3-2-4
    -13-26)15-17-6-5-7-18(14-
    17)21(23)24/h5-11,14,20,2
    5H,2-4,12-13,15H2,1H3,(H3
    ,23,24)/t20-/m0/s1;
    RNNMXTSTLVYYQG-FQEVSTJZSA-N    		 [H]/N=C(/c1cccc(c1)C[C@@H](C(=O)N2CCCCC2
    )NS(=O)(=O)c3ccc(cc3)C)\N; Cc1ccc(cc1)[S
    ](=O)(=O)N[C@@H](Cc2cccc(c2)C(N)=N)C(=O)
    N3CCCCC3; Cc1ccc(cc1)S(=O)(=O)NC(Cc2cccc
    (c2)C(=N)N)C(=O)N3CCCCC3; O=C(N1CCCCC1)C
    (NS(=O)(=O)c2ccc(cc2)C)Cc3cccc(C(=[N@H])
    N)c3; Cc1ccc(cc1)[S](=O)(=O)N[CH](Cc2ccc
    c(c2)C(N)=N)C(=O)N3CCCCC3    		 3-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide;
    4-TAPAP
    1143
    0ZI    		 1 C25 H39 N6 O3 S InChI=1S/C25H38N6O3S/c1-4
    -18-13-16-31(17-14-18)24(
    32)21(10-7-15-28-25(26)27
    )29-35(33,34)23-12-6-8-19
    -20(23)9-5-11-22(19)30(2)
    3/h5-6,8-9,11-12,18,21,29
    H,4,7,10,13-17H2,1-3H3,(H
    4,26,27,28)/p+1/t21-/m0/s
    1;
    IIYZWOIELWZHJV-NRFANRHFSA-O    		 CC[CH]1CCN(CC1)C(=O)[CH](CCCNC(N)=[NH2+]
    )N[S](=O)(=O)c2cccc3c(cccc23)N(C)C; CC[C
    @@H]1CCN(CC1)C(=O)[C@H](CCCNC(N)=[NH2+])
    N[S](=O)(=O)c2cccc3c(cccc23)N(C)C; O=C(N
    1CCC(CC)CC1)C(NS(=O)(=O)c3c2cccc(N(C)C)c
    2ccc3)CCCNC(=[NH2+])\N    		 amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}methaniminium;
    DAPA
    1144
    0ZJ    		 4 C23 H36 Cl N6 O4 S InChI=1S/C23H35ClN6O4S/c2
    4-13-19(31)16(8-4-10-27-2
    3(25)26)29-21(33)18-9-5-1
    1-30(18)22(34)17(28-20(32
    )14-35)12-15-6-2-1-3-7-15
    /h1-3,6-7,16-19,31,35H,4-
    5,8-14H2,(H,28,32)(H,29,3
    3)(H4,25,26,27)/p+1/t16-,
    17+,18-,19+/m0/s1;
    AZCCJYZROBVYNQ-ZSYWTGECSA-O    		 c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[
    C@@H](CCCNC(=[NH2+])N)C(CCl)O)NC(=O)CS;
    O=C(NC(CCCNC(=[NH2+])\\N)C(O)CCl)C2N(C(=
    O)C(NC(=O)CS)Cc1ccccc1)CCC2; NC(=[NH2+])
    NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](
    Cc2ccccc2)NC(=O)CS)[C@H](O)CCl; c1ccc(cc
    1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=[NH2+])N
    )C(CCl)O)NC(=O)CS; NC(=[NH2+])NCCC[CH](N
    C(=O)[CH]1CCCN1C(=O)[CH](Cc2ccccc2)NC(=O
    )CS)[CH](O)CCl    		 N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide;
    ATA-FPR-CH2Cl;
    ATA-PPACK
    1145
    0ZL
    CHEMBL3142270
    ZINC000026377257    		 2 C29 H55 N3 O6 InChI=1S/C29H55N3O6/c1-8-
    38-29(37)32-24(15-19(4)5)
    28(36)31-23(14-18(2)3)27(
    35)30-22(17-21-12-10-9-11
    -13-21)26(34)25(33)16-20(
    6)7/h18-26,33-34H,8-17H2,
    1-7H3,(H,30,35)(H,31,36)(
    H,32,37)/t22-,23-,24-,25-
    ,26+/m0/s1;
    OAFXIYWBKGSXMT-WBAQKLHDSA-N    		 O=C(OCC)NC(C(=O)NC(C(=O)NC(CC1CCCCC1)C(O
    )C(O)CC(C)C)CC(C)C)CC(C)C; CCOC(=O)N[CH]
    (CC(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](CC1
    CCCCC1)[CH](O)[CH](O)CC(C)C; CCOC(=O)N[C
    @@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C
    @@H](CC1CCCCC1)[C@H]([C@H](CC(C)C)O)O; C
    COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)
    C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]
    (O)CC(C)C; CCOC(=O)NC(CC(C)C)C(=O)NC(CC(
    C)C)C(=O)NC(CC1CCCCC1)C(C(CC(C)C)O)O    		 N-(ethoxycarbonyl)-L-leucyl-N-[(1R,2S,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-L-leucinamide
    1146
    0ZN
    ZINC000026665926    		 1 C27 H33 N3 O5 InChI=1S/C27H33N3O5/c1-17
    (2)14-23(29-22(26(32)33)1
    3-12-18-8-4-3-5-9-18)25(3
    1)30-24(27(34)35)15-19-16
    -28-21-11-7-6-10-20(19)21
    /h3-11,16-17,22-24,28-29H
    ,12-15H2,1-2H3,(H,30,31)(
    H,32,33)(H,34,35)/t22-,23
    -,24-/m0/s1;
    PAPCSVADGJFRFM-HJOGWXRNSA-N    		 CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
    )NC(CCc3ccccc3)C(=O)O; CC(C)C[C@H](N[C@@
    H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2c[n
    H]c3ccccc23)C(O)=O; O=C(O)C(NC(C(=O)NC(C
    (=O)O)Cc2c1ccccc1nc2)CC(C)C)CCc3ccccc3;
    CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cc
    cc2)C(=O)O)N[C@@H](CCc3ccccc3)C(=O)O; CC
    (C)C[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N[
    CH](Cc2c[nH]c3ccccc23)C(O)=O    		 N-[(1R)-1-carboxy-3-phenylpropyl]-L-leucyl-L-tryptophan
    1147
    0ZO    		 0 C25 H35 Cl N4 O7 InChI=1S/C25H35ClN4O7/c1-
    15(27-21(32)10-11-22(33)3
    4)23(35)28-16(2)25(37)30-
    12-6-9-19(30)24(36)29-18(
    20(31)14-26)13-17-7-4-3-5
    -8-17/h3-5,7-8,15-16,18-2
    0,31H,6,9-14H2,1-2H3,(H,2
    7,32)(H,28,35)(H,29,36)(H
    ,33,34)/t15-,16-,18-,19-,
    20+/m0/s1;
    NDDWTTUSJLUGKF-CZKCSJLSSA-N    		 CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc2cccc
    c2)C(CCl)O)NC(=O)CCC(=O)O; C[C@@H](C(=O)
    N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C
    c2ccccc2)[C@@H](CCl)O)NC(=O)CCC(=O)O; C[
    CH](NC(=O)CCC(O)=O)C(=O)N[CH](C)C(=O)N1C
    CC[CH]1C(=O)N[CH](Cc2ccccc2)[CH](O)CCl;
    C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](C)C(=
    O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)[C@H
    ](O)CCl; O=C(NC(Cc1ccccc1)C(O)CCl)C2N(C(
    =O)C(NC(=O)C(NC(=O)CCC(=O)O)C)C)CCC2    		 N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide;
    AAPF-chloromethylketone;
    AAPF-cmk
    1148
    0ZP    		 1 C51 H68 N5 O4 InChI=1S/C51H67N5O4/c1-5-
    35(4)31-53-49(58)41(25-34
    (2)3)29-48(57)46(26-36-15
    -7-6-8-16-36)55-51(60)47(
    30-43-32-52-33-54-43)56-5
    0(59)42(27-39-21-13-19-37
    -17-9-11-23-44(37)39)28-4
    0-22-14-20-38-18-10-12-24
    -45(38)40/h9-14,17-24,32-
    36,41-42,46-48,57H,5-8,15
    -16,25-31H2,1-4H3,(H,52,5
    4)(H,53,58)(H,55,60)(H,56
    ,59)/p+1/t35-,41+,46-,47-
    ,48-/m0/s1;
    SIGGSNKWBGJQQB-XNTVDALVSA-O    		 CC[C@H](C)CNC(=O)[C@H](CC(C)C)C[C@@H]([C
    @H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c[nH+]
    2)NC(=O)C(Cc3cccc4c3cccc4)Cc5cccc6c5cccc
    6)O; CCC(C)CNC(=O)C(CC(C)C)CC(C(CC1CCCCC
    1)NC(=O)C(Cc2c[nH]c[nH+]2)NC(=O)C(Cc3ccc
    c4c3cccc4)Cc5cccc6c5cccc6)O; CC[CH](C)CN
    C(=O)[CH](CC(C)C)C[CH](O)[CH](CC1CCCCC1)
    NC(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)C(Cc3cc
    cc4ccccc34)Cc5cccc6ccccc56; O=C(NCC(C)CC
    )C(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C(Cc2c1cc
    ccc1ccc2)Cc4c3ccccc3ccc4)Cc5cnc[nH+]5)CC
    6CCCCC6; CC[C@H](C)CNC(=O)[C@H](CC(C)C)C
    [C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c
    [nH]c[nH+]2)NC(=O)C(Cc3cccc4ccccc34)Cc5c
    ccc6ccccc56    		 N-[(1R,2R,4R)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4-{[(2R)-2-methylbutyl]carbamoyl}heptyl]-3-(1H-imidazol-3-ium-4-y l)-N~2~-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]-L-alaninamide;
    PD125967
    1149
    0ZQ
    CHEMBL215431
    ZINC000049942301    		 4 C38 H49 N5 O7 InChI=1S/C38H49N5O7/c1-38
    (2,3)50-37(49)41-29(23-26
    -13-7-4-8-14-26)21-22-40-
    32(25-28-17-11-6-12-18-28
    )36(48)42-30(19-20-33(44)
    45)35(47)43-31(34(39)46)2
    4-27-15-9-5-10-16-27/h4-1
    8,29-32,40H,19-25H2,1-3H3
    ,(H2,39,46)(H,41,49)(H,42
    ,48)(H,43,47)(H,44,45)/t2
    9-,30+,31+,32+/m1/s1;
    CBWQRQVEXJTNOT-ZLESDFJESA-N    		 CC(C)(C)OC(=O)NC(CCNC(Cc1ccccc1)C(=O)NC(
    CCC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)N)Cc3ccc
    cc3; CC(C)(C)OC(=O)N[C@H](CCN[C@@H](Cc1c
    cccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]
    (Cc2ccccc2)C(N)=O)Cc3ccccc3; O=C(N)C(NC(
    =O)C(NC(=O)C(NCCC(NC(=O)OC(C)(C)C)Cc1ccc
    cc1)Cc2ccccc2)CCC(=O)O)Cc3ccccc3; CC(C)(
    C)OC(=O)N[CH](CCN[CH](Cc1ccccc1)C(=O)N[C
    H](CCC(O)=O)C(=O)N[CH](Cc2ccccc2)C(N)=O)
    Cc3ccccc3; CC(C)(C)OC(=O)N[C@H](CCN[C@@H
    ](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N
    [C@@H](Cc2ccccc2)C(=O)N)Cc3ccccc3    		 N-{(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide
    1150
    0ZR
    CHEMBL386758
    ZINC000049781952    		 4 C38 H50 N6 O7 InChI=1S/C38H50N6O7/c1-38
    (2,3)51-37(50)44-29(21-25
    -13-7-4-8-14-25)32(45)24-
    41-31(23-27-17-11-6-12-18
    -27)36(49)42-28(19-20-33(
    39)46)35(48)43-30(34(40)4
    7)22-26-15-9-5-10-16-26/h
    4-18,28-32,41,45H,19-24H2
    ,1-3H3,(H2,39,46)(H2,40,4
    7)(H,42,49)(H,43,48)(H,44
    ,50)/t28-,29-,30-,31-,32-
    /m0/s1;
    SSPOMXWWHDMCTH-XDIGFQIYSA-N    		 O=C(N)C(NC(=O)C(NC(=O)C(NCC(O)C(NC(=O)OC
    (C)(C)C)Cc1ccccc1)Cc2ccccc2)CCC(=O)N)Cc3
    ccccc3; CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)
    [C@@H](O)CN[C@@H](Cc2ccccc2)C(=O)N[C@@H]
    (CCC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O;
    CC(C)(C)OC(=O)NC(Cc1ccccc1)C(CNC(Cc2ccc
    cc2)C(=O)NC(CCC(=O)N)C(=O)NC(Cc3ccccc3)C
    (=O)N)O; CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1
    )[C@H](CN[C@@H](Cc2ccccc2)C(=O)N[C@@H](C
    CC(=O)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N)O;
    CC(C)(C)OC(=O)N[CH](Cc1ccccc1)[CH](O)CN
    [CH](Cc2ccccc2)C(=O)N[CH](CCC(N)=O)C(=O)
    N[CH](Cc3ccccc3)C(N)=O    		 N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalaninamide
    1151
    0ZS
    ZINC000033360310    		 8 C38 H49 N5 O8 InChI=1S/C38H49N5O8/c1-38
    (2,3)51-37(50)43-29(21-25
    -13-7-4-8-14-25)32(44)24-
    40-31(23-27-17-11-6-12-18
    -27)36(49)41-28(19-20-33(
    45)46)35(48)42-30(34(39)4
    7)22-26-15-9-5-10-16-26/h
    4-18,28-32,40,44H,19-24H2
    ,1-3H3,(H2,39,47)(H,41,49
    )(H,42,48)(H,43,50)(H,45,
    46)/t28-,29-,30-,31-,32+/
    m0/s1;
    MPMUDVMRFYJRLP-QEUNAIBPSA-N    		 CC(C)(C)OC(=O)N[CH](Cc1ccccc1)[CH](O)CN[
    CH](Cc2ccccc2)C(=O)N[CH](CCC(O)=O)C(=O)N
    [CH](Cc3ccccc3)C(N)=O; CC(C)(C)OC(=O)N[C
    @@H](Cc1ccccc1)[C@H](O)CN[C@@H](Cc2ccccc
    2)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc3
    ccccc3)C(N)=O; CC(C)(C)OC(=O)N[C@@H](Cc1
    ccccc1)[C@@H](CN[C@@H](Cc2ccccc2)C(=O)N[
    C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(
    =O)N)O; O=C(N)C(NC(=O)C(NC(=O)C(NCC(O)C(
    NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2ccccc2)CCC(
    =O)O)Cc3ccccc3; CC(C)(C)OC(=O)NC(Cc1cccc
    c1)C(CNC(Cc2ccccc2)C(=O)NC(CCC(=O)O)C(=O
    )NC(Cc3ccccc3)C(=O)N)O    		 N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide
    1152
    0ZT
    CHEMBL386563
    ZINC000033360308    		 5 C38 H49 N5 O8 InChI=1S/C38H49N5O8/c1-38
    (2,3)51-37(50)43-29(21-25
    -13-7-4-8-14-25)32(44)24-
    40-31(23-27-17-11-6-12-18
    -27)36(49)41-28(19-20-33(
    45)46)35(48)42-30(34(39)4
    7)22-26-15-9-5-10-16-26/h
    4-18,28-32,40,44H,19-24H2
    ,1-3H3,(H2,39,47)(H,41,49
    )(H,42,48)(H,43,50)(H,45,
    46)/t28-,29-,30-,31-,32-/
    m0/s1;
    MPMUDVMRFYJRLP-XDIGFQIYSA-N    		 CC(C)(C)OC(=O)N[CH](Cc1ccccc1)[CH](O)CN[
    CH](Cc2ccccc2)C(=O)N[CH](CCC(O)=O)C(=O)N
    [CH](Cc3ccccc3)C(N)=O; CC(C)(C)OC(=O)N[C
    @@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc2cccc
    c2)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc
    3ccccc3)C(N)=O; O=C(N)C(NC(=O)C(NC(=O)C(
    NCC(O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2ccc
    cc2)CCC(=O)O)Cc3ccccc3; CC(C)(C)OC(=O)NC
    (Cc1ccccc1)C(CNC(Cc2ccccc2)C(=O)NC(CCC(=
    O)O)C(=O)NC(Cc3ccccc3)C(=O)N)O; CC(C)(C)
    OC(=O)N[C@@H](Cc1ccccc1)[C@H](CN[C@@H](C
    c2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@
    @H](Cc3ccccc3)C(=O)N)O    		 N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide
    1153
    0ZW    		 1 C21 H44 B N4 O7 InChI=1S/C21H43BN4O7/c1-1
    4(2)17(26-18(28)15(3)24-2
    0(30)33-21(4,5)6)19(29)25
    -16(10-7-8-11-23)22(31)32
    -13-9-12-27/h14-17,27,31H
    ,7-13,23H2,1-6H3,(H,24,30
    )(H,25,29)(H,26,28)/p+1/t
    15-,16-,17-/m0/s1;
    JPOFXBAJTXFLAJ-ULQDDVLXSA-O    		 CC(C)[CH](NC(=O)[CH](C)NC(=O)OC(C)(C)C)C
    (=O)N[CH](CCCC[NH3+])B(O)OCCCO; CC(C)[C@
    H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[
    C@@H](CCCC[NH3+])B(O)OCCCO; B([C@H](CCCC
    [NH3+])NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N
    C(=O)OC(C)(C)C)(O)OCCCO; B(C(CCCC[NH3+])
    NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)OC(C)(C)C)
    (O)OCCCO; O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)
    NC(B(O)OCCCO)CCCC[NH3+])C(C)C)C    		 N-(tert-butoxycarbonyl)-L-alanyl-N-{(1S)-5-ammonio-1-[hydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide
    1154
    0ZX    		 1 C22 H45 B N4 O6 InChI=1S/C22H45BN4O6/c1-9
    -31-23(32-10-2)17(13-11-1
    2-14-24)26-20(29)18(15(3)
    4)27-19(28)16(5)25-21(30)
    33-22(6,7)8/h15-18H,9-14,
    24H2,1-8H3,(H,25,30)(H,26
    ,29)(H,27,28)/t16-,17-,18
    -/m0/s1;
    GIVAJOGGLRHKIW-BZSNNMDCSA-N    		 O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(B(OCC)O
    CC)CCCCN)C(C)C)C; CCOB(OCC)[C@@H](CCCCN)
    NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C
    )C)C(C)C; CCOB(OCC)[CH](CCCCN)NC(=O)[CH]
    (NC(=O)[CH](C)NC(=O)OC(C)(C)C)C(C)C    		 N-(tert-butoxycarbonyl)-L-alanyl-N-[(1S)-5-amino-1-(diethoxyboranyl)pentyl]-L-valinamide
    1155
    0ZY    		 1 C19 H40 B N4 O6 InChI=1S/C19H39BN4O6/c1-1
    2(2)15(17(26)23-14(20(28)
    29-7)10-8-9-11-21)24-16(2
    5)13(3)22-18(27)30-19(4,5
    )6/h12-15,28H,8-11,21H2,1
    -7H3,(H,22,27)(H,23,26)(H
    ,24,25)/p+1/t13-,14-,15-/
    m0/s1;
    OTTITSSTTJGNLR-KKUMJFAQSA-O    		 B([C@H](CCCC[NH3+])NC(=O)[C@H](C(C)C)NC(
    =O)[C@H](C)NC(=O)OC(C)(C)C)(O)OC; B(C(CC
    CC[NH3+])NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)O
    C(C)(C)C)(O)OC; COB(O)[C@H](CCCC[NH3+])N
    C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)
    C)C(C)C; O=C(NC(B(O)OC)CCCC[NH3+])C(NC(=
    O)C(NC(=O)OC(C)(C)C)C)C(C)C; COB(O)[CH](
    CCCC[NH3+])NC(=O)[CH](NC(=O)[CH](C)NC(=O
    )OC(C)(C)C)C(C)C    		 N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[hydroxy(methoxy)boranyl]pentyl}-L-valinamide
    1156
    0ZZ
    ZINC000068711357    		 4 C26 H33 Br N2 O6 S InChI=1S/C26H33BrN2O6S/c1
    -16(2)25(29-23(31)12-18-1
    1-19(27)9-10-22(18)35-3)2
    6(34)28-20(13-24(32)33)21
    (30)15-36-14-17-7-5-4-6-8
    -17/h4-11,16,20-21,25,30H
    ,12-15H2,1-3H3,(H,28,34)(
    H,29,31)(H,32,33)/t20-,21
    +,25-/m0/s1;
    IQHLJYZLDAEITK-BKSPAHHJSA-N    		 COc1ccc(Br)cc1CC(=O)N[C@@H](C(C)C)C(=O)N
    [C@@H](CC(O)=O)[C@H](O)CSCc2ccccc2; CC(C
    )C(C(=O)NC(CC(=O)O)C(CSCc1ccccc1)O)NC(=O
    )Cc2cc(ccc2OC)Br; CC(C)[C@@H](C(=O)N[C@@
    H](CC(=O)O)[C@@H](CSCc1ccccc1)O)NC(=O)Cc
    2cc(ccc2OC)Br; COc1ccc(Br)cc1CC(=O)N[CH]
    (C(C)C)C(=O)N[CH](CC(O)=O)[CH](O)CSCc2cc
    ccc2; Brc1cc(c(OC)cc1)CC(=O)NC(C(=O)NC(C
    C(=O)O)C(O)CSCc2ccccc2)C(C)C    		 5-S-benzyl-3-({N-[(5-bromo-2-methoxyphenyl)acetyl]-L-valyl}amino)-2,3-dideoxy-5-thio-D-erythro-pentonic acid
    1157
    100
    CHEMBL473489
    DB03118
    ZINC000101610947    		 1 C12 H8 Cl N5 O2 InChI=1S/C12H8ClN5O2/c13-
    6-1-2-9-7(3-6)8(5-14-9)10
    (19)4-11(20)12-15-17-18-1
    6-12/h1-5,14,20H,(H,15,16
    ,17,18)/b11-4-;
    LKVXXMOMTRBUQI-WCIBSUBMSA-N    		 c1cc2c(cc1Cl)c(c[nH]2)C(=O)C=C(c3n[nH]nn
    3)O; OC(=CC(=O)c1c[nH]c2ccc(Cl)cc12)c3n[
    nH]nn3; OC(=C\C(=O)c1c[nH]c2ccc(Cl)cc12)
    /c3n[nH]nn3; c1cc2c(cc1Cl)c(c[nH]2)C(=O)
    /C=C(/c3n[nH]nn3)\O; Clc1cc2c(cc1)ncc2C(
    =O)\C=C(/O)c3nnnn3    		 1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(2H-TETRAZOL-5-YL)-PROPENONE
    1158
    101
    CHEMBL513308
    ZINC000013522515    		 2 C10 H14 N5 O6 P InChI=1S/C10H14N5O6P/c11-
    9-8-10(13-3-12-9)15(4-14-
    8)7-1-5(6(2-16)20-7)21-22
    (17,18)19/h3-7,16H,1-2H2,
    (H2,11,12,13)(H2,17,18,19
    )/t5-,6+,7+/m0/s1;
    UEUPTUCWIHOIMK-RRKCRQDMSA-N    		 Nc1ncnc2n(cnc12)[C@H]3C[C@H](O[P](O)(O)=
    O)[C@@H](CO)O3; O=P(O)(O)OC3C(OC(n2cnc1c
    (ncnc12)N)C3)CO; Nc1ncnc2n(cnc12)[CH]3C[
    CH](O[P](O)(O)=O)[CH](CO)O3; c1nc(c2c(n1
    )n(cn2)C3CC(C(O3)CO)OP(=O)(O)O)N; c1nc(c
    2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)OP
    (=O)(O)O)N    		 2'-DEOXY-ADENOSINE 3'-MONOPHOSPHATE
    1159
    102    		 0 C10 H16 N5 O13 P3 S InChI=1S/C10H16N5O13P3S/c
    11-10-13-7-4(8(18)14-10)1
    2-2-15(7)9-6(17)5(16)3(26
    -9)1-25-29(19,20)27-30(21
    ,22)28-31(23,24)32/h2-3,5
    -6,9,16-17H,1H2,(H,19,20)
    (H,21,22)(H2,23,24,32)(H3
    ,11,13,14,18);
    XOFLBQFBSOEHOG-UHFFFAOYSA-N    		 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O
    P(=S)(O)O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2
    C(=O)N1)C3OC(CO[P](O)(=O)O[P](O)(=O)O[P]
    (O)(O)=S)C(O)C3O    		 GAMMA-DEOXY-GAMMA-SULFO-GUANOSINE-5'-TRIPHOSPHATE
    1160
    103
    DB06843    		 2 C10 H14 N5 O5 P InChI=1S/C10H14N5O5P/c1-5
    -6(20-21(16,17)18)2-7(19-
    5)15-4-14-8-9(11)12-3-13-
    10(8)15/h3-7H,2H2,1H3,(H2
    ,11,12,13)(H2,16,17,18)/t
    5-,6+,7-/m1/s1;
    NFGZMOICZSFFLB-DSYKOEDSSA-N    		 CC1C(CC(O1)n2cnc3c2ncnc3N)OP(=O)(O)O; C[
    C@@H]1[C@H](C[C@@H](O1)n2cnc3c2ncnc3N)OP
    (=O)(O)O; C[CH]1O[CH](C[CH]1O[P](O)(O)=O
    )n2cnc3c(N)ncnc23; C[C@H]1O[C@H](C[C@@H]
    1O[P](O)(O)=O)n2cnc3c(N)ncnc23; O=P(O)(O
    )OC3C(OC(n2cnc1c(ncnc12)N)C3)C    		 2',5'-DIDEOXY-ADENOSINE 3'-MONOPHOSPHATE
    1161
    104
    CHEMBL609
    DB06824
    ZINC000019364225    		 0 C6 H18 N4 InChI=1S/C6H18N4/c7-1-3-9
    -5-6-10-4-2-8/h9-10H,1-8H
    2;
    VILCJCGEZXAXTO-UHFFFAOYSA-N    		 C(CNCCNCCN)N; NCCNCCNCCN N,N'-BIS(2-AMINOETHYL)-1,2-ETHANEDIAMINE;
    TRIENTINE
    1162
    105
    CHEMBL324688    		 4 C12 H12 B Cl N2 O4 InChI=1S/C12H12BClN2O4/c1
    -7-10(12(17)15-6-13(18)19
    )11(16-20-7)8-4-2-3-5-9(8
    )14/h2-5,18-19H,6H2,1H3,(
    H,15,17);
    LSXNXXCBOPILJR-UHFFFAOYSA-N    		 B(CNC(=O)c1c(onc1c2ccccc2Cl)C)(O)O; Clc1
    ccccc1c2noc(c2C(=O)NCB(O)O)C; Cc1onc(c2c
    cccc2Cl)c1C(=O)NCB(O)O    		 N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE] BORONIC ACID;
    CLOXACILLIN DERIVATIVE
    1163
    106
    CHEMBL411491
    ZINC000100375608    		 1 C14 H11 Br N4 O3 S InChI=1S/C14H11BrN4O3S/c1
    5-8-1-6-12-11(7-8)13(14(2
    0)17-12)19-18-9-2-4-10(5-
    3-9)23(16,21)22/h1-7,18H,
    (H2,16,21,22)(H,17,19,20);
    ODZNNZYRBRRREX-UHFFFAOYSA-N    		 c1cc(ccc1NN=C2c3cc(ccc3NC2=O)Br)S(=O)(=O
    )N; N[S](=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc
    (Br)cc23)cc1; N1C(/C(c2cc(ccc12)Br)=N\Nc
    3ccc(cc3)S(=O)(=O)N)=O; N[S](=O)(=O)c1cc
    c(NN=C2C(=O)Nc3ccc(Br)cc23)cc1    		 4-[(2Z)-2-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinyl]benzene-1-sulfonamide
    1164
    107
    DB06844
    ZINC000003870987    		 4 C21 H15 N5 O3 S2 InChI=1S/C21H15N5O3S2/c27
    -21-15(19-16(25-21)8-9-17
    -20(19)30-12-24-17)11-23-
    13-4-6-14(7-5-13)31(28,29
    )26-18-3-1-2-10-22-18/h1-
    10,12,23H,11H2,(H,22,26);
    MBXKBJLIESPLIK-UHFFFAOYSA-N    		 c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)NCC3=C4c5c
    (ncs5)C=CC4=NC3=O; O=S(=O)(Nc1ncccc1)c2c
    cc(cc2)NCC=5C(=O)N=C4C=5c3scnc3C=C4; O=C
    1N=C2C=Cc3ncsc3C2=C1CNc4ccc(cc4)[S](=O)(
    =O)Nc5ccccn5    		 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
    1165
    108
    ZINC000006467840    		 2 C11 H15 N3 O3 InChI=1S/C11H15N3O3/c1-6(
    11(16)17)14-5-8-4-7(10(12
    )13)2-3-9(8)15/h2-4,6,14-
    15H,5H2,1H3,(H3,12,13)(H,
    16,17)/t6-/m0/s1;
    CUGPJCUEKAARCR-LURJTMIESA-N    		 C[CH](NCc1cc(ccc1O)C(N)=N)C(O)=O; C[C@H]
    (NCc1cc(ccc1O)C(N)=N)C(O)=O; C[C@@H](C(=
    O)O)NCc1cc(ccc1O)C(=N)N; O=C(O)C(NCc1cc(
    ccc1O)C(=[N@H])N)C; CC(C(=O)O)NCc1cc(ccc
    1O)C(=N)N    		 2-(5-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACID
    1166
    109
    ZINC000006467842    		 3 C11 H15 N3 O3 InChI=1S/C11H15N3O3/c1-6(
    11(16)17)14-5-8-3-2-7(10(
    12)13)4-9(8)15/h2-4,6,14-
    15H,5H2,1H3,(H3,12,13)(H,
    16,17)/t6-/m0/s1;
    DQRWCBYLVLYBIF-LURJTMIESA-N    		 C[C@H](NCc1ccc(cc1O)C(N)=N)C(O)=O; O=C(O
    )C(NCc1ccc(cc1O)C(=[N@H])N)C; CC(C(=O)O)
    NCc1ccc(cc1O)C(=N)N; C[C@@H](C(=O)O)NCc1
    ccc(cc1O)C(=N)N; C[CH](NCc1ccc(cc1O)C(N)
    =N)C(O)=O    		 2-(4-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACID
    1167
    10A
    CHEMBL1182247
    DB04221
    ZINC000014881137    		 5 C22 H48 N InChI=1S/C22H48N/c1-5-7-9
    -11-13-15-17-19-21-23(3,4
    )22-20-18-16-14-12-10-8-6
    -2/h5-22H2,1-4H3/q+1;
    JGFDZZLUDWMUQH-UHFFFAOYSA-N    		 CCCCCCCCCC[N+](C)(C)CCCCCCCCCC; C(CCCCC[
    N+](C)(CCCCCCCCCC)C)CCCC    		 DIDECYL-DIMETHYL-AMMONIUM
    1168
    10B
    CHEMBL181244
    ZINC000003818628    		 5 C17 H20 N2 O5 S InChI=1S/C17H20N2O5S/c1-1
    3(2)24-19(12-17(20)18-21)
    25(22,23)16-10-8-15(9-11-
    16)14-6-4-3-5-7-14/h3-11,
    13,21H,12H2,1-2H3,(H,18,2
    0);
    PHGLPDURIUEELR-UHFFFAOYSA-N    		 CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(cc1)c2cc
    ccc2; CC(C)ON(CC(=O)NO)[S](=O)(=O)c1ccc(
    cc1)c2ccccc2; O=S(=O)(N(OC(C)C)CC(=O)NO)
    c2ccc(c1ccccc1)cc2    		 N-2-(biphenyl-4-ylsulfonyl)-N-2-(isopropyloxy)-acetohydroxamic acid;
    N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(propan-2-yloxy)glycinamide
    1169
    10C
    ZINC000064426408    		 0 C10 H14 N3 O8 P InChI=1S/C10H14N3O8P/c11-
    5-1-2-13(9(15)12-5)8-6-7(
    14)10(21-8,3-19-6)4-20-22
    (16,17)18/h1-2,6-8,14H,3-
    4H2,(H2,11,12,15)(H2,16,1
    7,18)/t6-,7+,8-,10-/m1/s1;
    QSWJTQANHZXJPG-IBCQBUCCSA-N    		 NC1=NC(=O)N(C=C1)[C@@H]2O[C@]3(CO[C@@H]2
    [C@@H]3O)CO[P](O)(O)=O; NC1=NC(=O)N(C=C1
    )[CH]2O[C]3(CO[CH]2[CH]3O)CO[P](O)(O)=O;
    C1C2(C(C(O1)C(O2)N3C=CC(=NC3=O)N)O)COP(
    =O)(O)O; C1[C@]2([C@H]([C@@H](O1)[C@@H](
    O2)N3C=CC(=NC3=O)N)O)COP(=O)(O)O; O=C1N=
    C(N)C=CN1C3OC2(C(O)C3OC2)COP(=O)(O)O    		 4-AMINO-1-{2,5-ANHYDRO-4-[(PHOSPHONOOXY)METHYL]-ALPHA-L-LYXOFURANOSYL}PYRIMIDIN-2(1H)-ONE
    1170
    10D
    ZINC000013524840    		 2 C5 H11 F O7 P2 InChI=1S/C5H11FO7P2/c1-5(
    4-6)2-3-12-15(10,11)13-14
    (7,8)9/h2H,3-4H2,1H3,(H,1
    0,11)(H2,7,8,9)/b5-2+;
    OAODEACEICJXDG-GORDUTHDSA-N    		 CC(CF)=CCO[P](O)(=O)O[P](O)(O)=O; C\C(CF
    )=C/CO[P](O)(=O)O[P](O)(O)=O; O=P(O)(O)O
    P(=O)(OC\C=C(/C)CF)O; C/C(=C\COP(=O)(O)O
    P(=O)(O)O)/CF; CC(=CCOP(=O)(O)OP(=O)(O)O
    )CF    		 (2E)-4-fluoro-3-methylbut-2-en-1-yl trihydrogen diphosphate
    1171
    10E
    ZINC000098207908    		 4 C5 H13 N O7 P2 InChI=1S/C5H13NO7P2/c1-5(
    4-6)2-3-12-15(10,11)13-14
    (7,8)9/h2H,3-4,6H2,1H3,(H
    ,10,11)(H2,7,8,9)/b5-2+;
    SZAMOALLMIAULD-GORDUTHDSA-N    		 C/C(=C\COP(=O)(O)OP(=O)(O)O)/CN; O=P(O)(
    O)OP(=O)(OC\C=C(/C)CN)O; CC(=CCOP(=O)(O)
    OP(=O)(O)O)CN; CC(CN)=CCO[P](O)(=O)O[P](
    O)(O)=O; C\C(CN)=C/CO[P](O)(=O)O[P](O)(O
    )=O    		 (2E)-4-amino-3-methylbut-2-en-1-yl trihydrogen diphosphate
    1172
    10F
    ZINC000058632905    		 1 C20 H29 N7 O7 InChI=1S/C20H29N7O7/c21-2
    0-25-16-15(18(32)26-20)23
    -11(7-22-16)8-27(9-28)12-
    3-1-10(2-4-12)17(31)24-13
    (19(33)34)5-6-14(29)30/h1
    -4,9,11,13,15-16,18,20,22
    -23,25-26,32H,5-8,21H2,(H
    ,24,31)(H,29,30)(H,33,34)
    /t11-,13+,15+,16-,18-,20+
    /m0/s1;
    VSNRWTPIADGZQS-GVIHMSOPSA-N    		 c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N(CC2CN
    C3C(N2)C(NC(N3)N)O)C=O; O=C(O)C(NC(=O)c1
    ccc(cc1)N(C=O)CC2NC3C(NC2)NC(N)NC3O)CCC(
    =O)O; N[C@H]1N[C@@H](O)[C@@H]2N[C@@H](CN
    [C@H]2N1)CN(C=O)c3ccc(cc3)C(=O)N[C@H](CC
    C(O)=O)C(O)=O; c1cc(ccc1C(=O)N[C@H](CCC(
    =O)O)C(=O)O)N(C[C@@H]2CN[C@@H]3[C@@H](N2
    )[C@@H](N[C@@H](N3)N)O)C=O; N[CH]1N[CH](
    O)[CH]2N[CH](CN[CH]2N1)CN(C=O)c3ccc(cc3)
    C(=O)N[CH](CCC(O)=O)C(O)=O    		 N-({4-[{[(2R,4S,4aR,6S,8aS)-2-amino-4-hydroxydecahydropteridin-6-yl]methyl}(formyl)amino]phenyl}carbonyl)-D-glutamic acid
    1173
    10G
    ZINC000098207909    		 4 C5 H12 O7 P2 S InChI=1S/C5H12O7P2S/c1-5(
    4-15)2-3-11-14(9,10)12-13
    (6,7)8/h2,15H,3-4H2,1H3,(
    H,9,10)(H2,6,7,8)/b5-2+;
    YSUKJHNOIKPIFM-GORDUTHDSA-N    		 CC(=CCOP(=O)(O)OP(=O)(O)O)CS; C\C(CS)=C/
    CO[P](O)(=O)O[P](O)(O)=O; CC(CS)=CCO[P](
    O)(=O)O[P](O)(O)=O; O=P(OP(=O)(OC/C=C(\C
    )CS)O)(O)O; C/C(=C\COP(=O)(O)OP(=O)(O)O)
    /CS    		 (2E)-3-methyl-4-sulfanylbut-2-en-1-yl trihydrogen diphosphate
    1174
    10H
    ZINC000103521245    		 1 C16 H20 N2 O3 S InChI=1S/C16H20N2O3S/c1-1
    3-5-2-3-12-18(13)22(20,21
    )15-9-7-14(8-10-15)17-11-
    4-6-16(17)19/h4,7-11,13H,
    2-3,5-6,12H2,1H3/t13-/m1/
    s1;
    MCVNUKURBWEELF-CYBMUJFWSA-N    		 C[C@@H]1CCCCN1S(=O)(=O)c2ccc(cc2)N3C=CCC
    3=O; O=S(=O)(c2ccc(N1C=CCC1=O)cc2)N3C(C)
    CCCC3; CC1CCCCN1S(=O)(=O)c2ccc(cc2)N3C=C
    CC3=O; C[C@@H]1CCCCN1[S](=O)(=O)c2ccc(cc
    2)N3C=CCC3=O; C[CH]1CCCCN1[S](=O)(=O)c2c
    cc(cc2)N3C=CCC3=O    		 1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2H-pyrrol-2-one
    1175
    10I
    CHEMBL5084796    		 2 C15 H24 N4 O InChI=1S/C15H24N4O/c1-4-1
    0-17-14(16)19-15(20)18-13
    -11(5-2)8-7-9-12(13)6-3/h
    7-9H,4-6,10H2,1-3H3,(H4,1
    6,17,18,19,20);
    DWPYTUBIBPCLBG-UHFFFAOYSA-N    		 CCCNC(=N)NC(=O)Nc1c(CC)cccc1CC; CCCNC(=N
    )NC(=O)Nc1c(cccc1CC)CC; [H]/N=C(\NCCC)/N
    C(=O)Nc1c(cccc1CC)CC; O=C(Nc1c(cccc1CC)C
    C)NC(=N)NCCC    		 N-(2,6-diethylphenyl)-N'-(N-propylcarbamimidoyl)urea
    1176
    10J
    CHEMBL2178145
    ZINC000034787145    		 2 C25 H21 N5 O2 S InChI=1S/C25H21N5O2S/c1-2
    9-23(32)20-13-30(22(31)17
    -7-3-2-4-8-17)15-25(20,28
    -24(29)27)21-11-19(14-33-
    21)18-9-5-6-16(10-18)12-2
    6/h2-11,14,20H,13,15H2,1H
    3,(H2,27,28)/t20-,25-/m0/
    s1;
    POOXGNGZUXTIQE-CPJSRVTESA-N    		 [H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)C(=O
    )c3ccccc3)c4cc(cs4)c5cccc(c5)C#N; CN1C(=
    N)N[C]2(CN(C[CH]2C1=O)C(=O)c3ccccc3)c4sc
    c(c4)c5cccc(c5)C#N; O=C(c1ccccc1)N4CC5(c
    3scc(c2cc(C#N)ccc2)c3)NC(=[N@H])N(C(=O)C
    5C4)C; CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c
    4cccc(c4)C#N)C(=O)c5ccccc5; CN1C(=N)N[C@
    ]2(CN(C[C@H]2C1=O)C(=O)c3ccccc3)c4scc(c4
    )c5cccc(c5)C#N    		 3-{5-[(2E,4aR,7aR)-6-benzoyl-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
    1177
    10K
    CHEMBL114636
    ZINC000012354874    		 1 C18 H17 N3 O S InChI=1S/C18H17N3OS/c22-1
    8(19-17-11-15(20-21-17)13
    -7-8-13)10-12-3-5-14(6-4-
    12)16-2-1-9-23-16/h1-6,9,
    11,13H,7-8,10H2,(H2,19,20
    ,21,22);
    LQBKAYJFACGUCC-UHFFFAOYSA-N    		 O=C(Cc1ccc(cc1)c2sccc2)Nc3[nH]nc(c3)C4CC
    4; O=C(Nc1cc(nn1)C2CC2)Cc4ccc(c3sccc3)cc
    4; c1cc(sc1)c2ccc(cc2)CC(=O)Nc3cc(n[nH]3
    )C4CC4    		 N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(thiophen-2-yl)phenyl]acetamide
    1178
    10L
    CHEMBL463676
    ZINC000000112557    		 4 C7 H7 N3 InChI=1S/C7H7N3/c8-6-3-1-
    2-5-4-9-10-7(5)6/h1-4H,8H
    2,(H,9,10);
    OTFFCAGPSWJBDK-UHFFFAOYSA-N    		 Nc1cccc2cn[nH]c12; c1cc2cn[nH]c2c(c1)N;
    n2cc1cccc(c1n2)N    		 1H-indazol-7-amine
    1179
    10M
    ZINC000014114498    		 18 C22 H42 O10 S InChI=1S/C22H42O10S/c1-2-
    3-4-5-6-7-8-9-10-33-22-19
    (29)17(27)20(14(12-24)31-
    22)32-21-18(28)16(26)15(2
    5)13(11-23)30-21/h13-29H,
    2-12H2,1H3/t13-,14-,15-,1
    6+,17-,18-,19-,20-,21-,22
    +/m1/s1;
    YZNNXXWNKQOETJ-HYLFJBCQSA-N    		 CCCCCCCCCCSC1C(C(C(C(O1)CO)OC2C(C(C(C(O2
    )CO)O)O)O)O)O; S(CCCCCCCCCC)C2OC(C(OC1OC
    (CO)C(O)C(O)C1O)C(O)C2O)CO; CCCCCCCCCCS[
    C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C
    @@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O
    )O)O)O; CCCCCCCCCCS[CH]1O[CH](CO)[CH](O[
    CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O
    )[CH]1O; CCCCCCCCCCS[C@@H]1O[C@H](CO)[C@
    @H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C
    @H]2O)[C@H](O)[C@H]1O    		 decyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside;
    (2R,3R,4S,5S,6R)-2-((2R,3S,4R,5R,6S)-6-Decylsulfanyl-4,5-dihydroxy-2-hydroxymethyl-tetrahydro-pyran-3-yloxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol, n-Decyl-beta-D-thiomaltoside
    1180
    10N
    CHEMBL2315579
    ZINC000095597268    		 2 C22 H20 N6 O2 S InChI=1S/C22H20N6O2S/c1-2
    8(31(2,29)30)22-16(9-6-10
    -24-22)13-25-20-17(12-23)
    14-26-21-18(20)11-19(27-2
    1)15-7-4-3-5-8-15/h3-11,1
    4H,13H2,1-2H3,(H2,25,26,2
    7);
    IFWXGGDEGREJOB-UHFFFAOYSA-N    		 CN(c1ncccc1CNc2c(cnc3[nH]c(cc23)c4ccccc4
    )C#N)[S](C)(=O)=O; O=S(=O)(N(c1ncccc1CNc
    2c(C#N)cnc4c2cc(c3ccccc3)n4)C)C; CN(c1c(
    cccn1)CNc2c3cc([nH]c3ncc2C#N)c4ccccc4)S(
    =O)(=O)C    		 N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide
    1181
    10O
    CHEMBL2178715
    ZINC000095572258    		 2 C24 H22 N6 O2 S InChI=1S/C24H22N6O2S/c1-2
    9-22(31)18-12-30(20-7-4-8
    -21(27-20)32-2)14-24(18,2
    8-23(29)26)19-10-17(13-33
    -19)16-6-3-5-15(9-16)11-2
    5/h3-10,13,18H,12,14H2,1-
    2H3,(H2,26,28)/t18-,24-/m
    0/s1;
    DHDYCYIAHXOSEU-UUOWRZLLSA-N    		 CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c
    4)C#N)c5cccc(n5)OC; [H]/N=C/1\N[C@]2(CN(
    C[C@H]2C(=O)N1C)c3cccc(n3)OC)c4cc(cs4)c5
    cccc(c5)C#N; COc1cccc(n1)N2C[C@H]3C(=O)N
    (C)C(=N)N[C@]3(C2)c4scc(c4)c5cccc(c5)C#N
    ; COc1cccc(n1)N2C[CH]3C(=O)N(C)C(=N)N[C]
    3(C2)c4scc(c4)c5cccc(c5)C#N; O=C4N(C(=[N
    @H])NC5(c2scc(c1cc(C#N)ccc1)c2)CN(c3nc(O
    C)ccc3)CC45)C    		 3-{5-[(2E,4aR,7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
    1182
    10P
    ZINC000095920604    		 1 C21 H27 N4 O2 InChI=1S/C21H26N4O2/c1-24
    -11-5-9-17(15-24)14-23-20
    (26)19-10-6-12-25(19)21(2
    7)18(22)13-16-7-3-2-4-8-1
    6/h2-5,7-9,11,15,18-19H,6
    ,10,12-14,22H2,1H3/p+1/t1
    8-,19+/m1/s1;
    RQARGWNLRRMMGY-MOPGFXCFSA-O    		 C[n+]1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]
    (N)Cc3ccccc3)c1; C[n+]1cccc(c1)CNC(=O)C2
    CCCN2C(=O)C(Cc3ccccc3)N; C[n+]1cccc(c1)C
    NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)
    N; C[n+]1cccc(CNC(=O)[CH]2CCCN2C(=O)[CH]
    (N)Cc3ccccc3)c1; O=C(NCc1ccc[n+](c1)C)C3
    N(C(=O)C(N)Cc2ccccc2)CCC3    		 D-phenylalanyl-N-[(1-methylpyridinium-3-yl)methyl]-L-prolinamide
    1183
    10Q
    CHEMBL2178713
    ZINC000095575064    		 2 C24 H19 N7 O S InChI=1S/C24H19N7OS/c1-30
    -22(32)19-12-31(21-17(11-
    26)6-3-7-28-21)14-24(19,2
    9-23(30)27)20-9-18(13-33-
    20)16-5-2-4-15(8-16)10-25
    /h2-9,13,19H,12,14H2,1H3,
    (H2,27,29)/t19-,24-/m0/s1;
    LWVMTILRDSZVMA-CYFREDJKSA-N    		 CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c
    4)C#N)c5c(cccn5)C#N; CN1C(=N)N[C@]2(CN(C
    [C@H]2C1=O)c3ncccc3C#N)c4scc(c4)c5cccc(c
    5)C#N; CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3ncc
    cc3C#N)c4scc(c4)c5cccc(c5)C#N; N#Cc1cccn
    c1N4CC5(c3scc(c2cc(C#N)ccc2)c3)NC(=[N@H]
    )N(C(=O)C5C4)C; [H]/N=C/1\N[C@]2(CN(C[C@
    H]2C(=O)N1C)c3c(cccn3)C#N)c4cc(cs4)c5ccc
    c(c5)C#N    		 2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-imino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile
    1184
    10R    		 1 C17 H42 B10 O4 InChI=1S/C17H42B10O4/c1-3
    -15(30,4-2)8-5-6-9-16-18-
    19(16)21(16)22(16)20(16,1
    8)24(18)17(10-12-31-13-14
    (29)7-11-28)23(18,19,24)2
    5(17,19,21)27(17,21,22)26
    (17,20,22)24/h14,18-30H,3
    -13H2,1-2H3/t14-/m1/s1;
    CZLKNINFVMBXBM-CQSZACIVSA-N    		 [BH]1234[BH]567[BH]189[BH]212[BH]33%10C4
    54([BH]656[BH]433[BH]%1011[BH]353[BH]768
    C9213CCOCC(CCO)O)CCCCC(CC)(CC)O; CCC(O)(
    CC)CCCC[C]1234[BH]567[BH]189[BH]2%10%11[
    BH]3%12%13[BH]45%14[BH]6%15%16[BH]78%17[
    BH]9%10%18[BH]%11%12%19[BH]%13%14%15[C]%
    16%17%18%19CCOC[C@H](O)CCO; [BH]1234[BH]
    567[BH]189[BH]212[BH]33%10C454([BH]656[B
    H]433[BH]%1011[BH]353[BH]768C9213CCOC[C@
    @H](CCO)O)CCCCC(CC)(CC)O; CCC(O)(CC)CCCC
    [C]1234[BH]567[BH]189[BH]2%10%11[BH]3%12
    %13[BH]45%14[BH]6%15%16[BH]78%17[BH]9%10
    %18[BH]%11%12%19[BH]%13%14%15[C]%16%17%1
    8%19CCOC[CH](O)CCO    		 1-(2-[(R)-2,4-Dihydroxybutoxy]ethyl)-12-(5-ethyl-5-hydroxyheptyl)-1,12-dicarba-closo-dodecaborane
    1185
    10S    		 1 C17 H42 B10 O4 InChI=1S/C17H42B10O4/c1-3
    -15(30,4-2)8-5-6-9-16-18-
    19(16)21(16)22(16)20(16,1
    8)24(18)17(10-12-31-13-14
    (29)7-11-28)23(18,19,24)2
    5(17,19,21)27(17,21,22)26
    (17,20,22)24/h14,18-30H,3
    -13H2,1-2H3/t14-/m0/s1;
    CZLKNINFVMBXBM-AWEZNQCLSA-N    		 CCC(O)(CC)CCCC[C]1234[BH]567[BH]189[BH]2
    %10%11[BH]3%12%13[BH]45%14[BH]6%15%16[BH
    ]78%17[BH]9%10%18[BH]%11%12%19[BH]%13%14
    %15[C]%16%17%18%19CCOC[C@@H](O)CCO; [BH]
    1234[BH]567[BH]189[BH]212[BH]33%10C454([
    BH]656[BH]433[BH]%1011[BH]353[BH]768C921
    3CCOCC(CCO)O)CCCCC(CC)(CC)O; CCC(O)(CC)C
    CCC[C]1234[BH]567[BH]189[BH]2%10%11[BH]3
    %12%13[BH]45%14[BH]6%15%16[BH]78%17[BH]9
    %10%18[BH]%11%12%19[BH]%13%14%15[C]%16%1
    7%18%19CCOC[CH](O)CCO; [BH]1234[BH]567[B
    H]189[BH]212[BH]33%10C454([BH]656[BH]433
    [BH]%1011[BH]353[BH]768C9213CCOC[C@H](CC
    O)O)CCCCC(CC)(CC)O    		 1-(2-[(S)-2,4-Dihydroxybutoxy]ethyl)-12-(5-ethyl-5-hydroxyheptyl)-1,12-dicarba-closo-dodecaborane
    1186
    10T
    CHEMBL1614729
    ZINC000043203434    		 4 C19 H24 N2 O2 InChI=1S/C19H24N2O2/c1-11
    (2)9-16-15(10-20)18(14-7-
    5-12(3)6-8-14)17(19(22)23
    )13(4)21-16/h5-8,11H,9-10
    ,20H2,1-4H3,(H,22,23);
    NOAXOYPKZRNSHN-UHFFFAOYSA-N    		 O=C(O)c1c(nc(c(c1c2ccc(cc2)C)CN)CC(C)C)C
    ; CC(C)Cc1nc(C)c(C(O)=O)c(c2ccc(C)cc2)c1
    CN; Cc1ccc(cc1)c2c(c(nc(c2C(=O)O)C)CC(C)
    C)CN    		 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxic acid;
    TAK-986
    1187
    10U
    DB06845
    ZINC000013165429    		 3 C20 H29 N5 O2 InChI=1S/C20H29N5O2/c21-1
    9(22)15-9-7-14(8-10-15)12
    -24-20(27)17-6-3-11-25(17
    )18(26)13-23-16-4-1-2-5-1
    6/h7-10,16-17,23H,1-6,11-
    13H2,(H3,21,22)(H,24,27)/
    t17-/m0/s1;
    WXYKSWZWRHMJTE-KRWDZBQOSA-N    		 O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNC2
    CCCC2)CCC3; c1cc(ccc1CNC(=O)C2CCCN2C(=O)
    CNC3CCCC3)C(=N)N; c1cc(ccc1CNC(=O)[C@@H]
    2CCCN2C(=O)CNC3CCCC3)C(=N)N; NC(=N)c1ccc
    (CNC(=O)[CH]2CCCN2C(=O)CNC3CCCC3)cc1; NC
    (=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC3CC
    CC3)cc1    		 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide;
    (2S)-1-[cyclopentylamino)acetyl-N-{4-[amino(imino)methyl]benzyl}pyrrolidine-2-carboxamide
    1188
    10V
    CHEMBL2178712
    ZINC000034787864    		 2 C24 H22 N6 O2 S InChI=1S/C24H22N6O2S/c1-2
    9-22(31)18-12-30(21-19(32
    -2)7-4-8-27-21)14-24(18,2
    8-23(29)26)20-10-17(13-33
    -20)16-6-3-5-15(9-16)11-2
    5/h3-10,13,18H,12,14H2,1-
    2H3,(H2,26,28)/t18-,24-/m
    0/s1;
    OVZBZLASXPSCEA-UUOWRZLLSA-N    		 [H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3c(
    cccn3)OC)c4cc(cs4)c5cccc(c5)C#N; COc1ccc
    nc1N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4sc
    c(c4)c5cccc(c5)C#N; CN1C(=O)C2CN(CC2(NC1
    =N)c3cc(cs3)c4cccc(c4)C#N)c5c(cccn5)OC;
    O=C4N(C(=[N@H])NC5(c2scc(c1cc(C#N)ccc1)c
    2)CN(c3ncccc3OC)CC45)C; COc1cccnc1N2C[CH
    ]3C(=O)N(C)C(=N)N[C]3(C2)c4scc(c4)c5cccc
    (c5)C#N    		 3-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
    1189
    10W
    CHEMBL2178148
    ZINC000034787398    		 2 C24 H20 F N5 O S InChI=1S/C24H20FN5OS/c1-2
    9-22(31)18-13-30(17-5-3-2
    -4-6-17)14-24(18,28-23(29
    )27)21-10-9-20(32-21)15-7
    -8-19(25)16(11-15)12-26/h
    2-11,18H,13-14H2,1H3,(H2,
    27,28)/t18-,24-/m0/s1;
    DWVJKKOFIHHAKC-UUOWRZLLSA-N    		 CN1C(=O)C2CN(CC2(NC1=N)c3ccc(s3)c4ccc(c(
    c4)C#N)F)c5ccccc5; Fc5ccc(c1sc(cc1)C42NC
    (=[N@H])N(C(=O)C2CN(c3ccccc3)C4)C)cc5C#N
    ; [H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3
    ccccc3)c4ccc(s4)c5ccc(c(c5)C#N)F; CN1C(=
    N)N[C]2(CN(C[CH]2C1=O)c3ccccc3)c4sc(cc4)
    c5ccc(F)c(c5)C#N; CN1C(=N)N[C@]2(CN(C[C@
    H]2C1=O)c3ccccc3)c4sc(cc4)c5ccc(F)c(c5)C
    #N    		 2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-phenyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl}benzonitrile
    1190
    10X
    ZINC000034961763    		 3 C18 H30 O3 InChI=1S/C18H30O3/c1-2-3-
    10-13-16-17(21-16)14-11-8
    -6-4-5-7-9-12-15-18(19)20
    /h3,8,10-11,16-17H,2,4-7,
    9,12-15H2,1H3,(H,19,20)/b
    10-3-,11-8-/t16-,17-/m0/s
    1;
    BKKGUKSHPCTUGE-WXDGQRKDSA-N    		 CCC=CC[CH]1O[CH]1CC=CCCCCCCCC(O)=O; O=C(
    O)CCCCCCC/C=C\CC1OC1C\C=C/CC; CCC=CCC1C(
    O1)CC=CCCCCCCCC(=O)O; CC/C=C\C[C@H]1[C@@
    H](O1)C/C=C\CCCCCCCC(=O)O; CC\C=C/C[C@@H
    ]1O[C@H]1C\C=C/CCCCCCCC(O)=O    		 (9Z)-11-{(2S,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid
    1191
    10Y    		 7 C18 H30 O3 InChI=1S/C18H30O3/c1-2-3-
    10-13-16-17(21-16)14-11-8
    -6-4-5-7-9-12-15-18(19)20
    /h3,8,10-11,16-17H,2,4-7,
    9,12-15H2,1H3,(H,19,20)/b
    10-3-,11-8-/t16-,17+/m0/s
    1;
    BKKGUKSHPCTUGE-ZQCGFPFMSA-N    		 CCC=CC[CH]1O[CH]1CC=CCCCCCCCC(O)=O; CC/C
    =C\C[C@H]1[C@H](O1)C/C=C\CCCCCCCC(=O)O;
    O=C(O)CCCCCCC/C=C\CC1OC1C\C=C/CC; CCC=CC
    C1C(O1)CC=CCCCCCCCC(=O)O; CC\C=C/C[C@@H]
    1O[C@@H]1C\C=C/CCCCCCCC(O)=O    		 (9Z)-11-{(2R,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid
    1192
    10Z
    CHEMBL2335881
    ZINC000095590529    		 1 C23 H23 N5 O InChI=1S/C23H23N5O/c1-29-
    13-12-25-15-17-2-5-21(6-3
    -17)27-23-26-16-20-14-19(
    4-7-22(20)28-23)18-8-10-2
    4-11-9-18/h2-11,14,16,25H
    ,12-13,15H2,1H3,(H,26,27,
    28);
    UKKAXPVDQSQDFB-UHFFFAOYSA-N    		 COCCNCc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc
    1; n3c1c(cc(cc1)c2ccncc2)cnc3Nc4ccc(cc4)
    CNCCOC; COCCNCc1ccc(cc1)Nc2ncc3cc(ccc3n2
    )c4ccncc4    		 N-(4-{[(2-methoxyethyl)amino]methyl}phenyl)-6-(pyridin-4-yl)quinazolin-2-amine
    1193
    110    		 1 C28 H38 N4 O7 S InChI=1S/C28H38N4O7S/c1-2
    -3-15-39-28(36)26(34)25(2
    0-9-11-21(29)12-10-20)30-
    27(35)23-14-13-22-16-31(1
    7-24(33)32(22)23)40(37,38
    )18-19-7-5-4-6-8-19/h4-8,
    13-14,20-21,25-26,34H,2-3
    ,9-12,15-18,29H2,1H3,(H,3
    0,35)/t20-,21-,25-,26-/m0
    /s1;
    RFAVPVOPIIHJKP-KCXKOMAXSA-N    		 CCCCOC(=O)[CH](O)[CH](NC(=O)c1ccc2CN(CC(
    =O)n12)[S](=O)(=O)Cc3ccccc3)[CH]4CC[CH](
    N)CC4; CCCCOC(=O)[C@@H](O)[C@@H](NC(=O)c
    1ccc2CN(CC(=O)n12)[S](=O)(=O)Cc3ccccc3)[
    C@H]4CC[C@H](N)CC4; CCCCOC(=O)[C@H]([C@H
    ](C1CCC(CC1)N)NC(=O)c2ccc3n2C(=O)CN(C3)S
    (=O)(=O)Cc4ccccc4)O; CCCCOC(=O)C(C(C1CCC
    (CC1)N)NC(=O)c2ccc3n2C(=O)CN(C3)S(=O)(=O
    )Cc4ccccc4)O; O=C(OCCCC)C(O)C(NC(=O)c1cc
    c2n1C(=O)CN(C2)S(=O)(=O)Cc3ccccc3)C4CCC(
    N)CC4    		 3-(4-AMINO-CYCLOHEXYL)-2-HYDROXY-3-[(4-OXO-2-PHENYLMETHANESULFONYL-1,2,3,4-TETRAHYDRO-PYRROLO[1,2-A]PYRAZINE-6-CARBONYL)-AMINO]-PROPIONIC ACID BUTYL ESTER;
    BCH-10556
    1194
    111
    CHEMBL358064
    DB02367
    ZINC000003870354    		 1 C16 H25 N3 O7 S2 InChI=1S/C16H25N3O7S2/c1-
    3-4-9-26-13-5-7-14(8-6-13
    )28(24,25)19-11-12(18-27(
    2,22)23)10-15(19)16(20)17
    -21/h5-8,12,15,18,21H,3-4
    ,9-11H2,1-2H3,(H,17,20)/t
    12-,15+/m0/s1;
    ULDXUWXTVRRUND-SWLSCSKDSA-N    		 CCCCOc1ccc(cc1)[S](=O)(=O)N2C[C@H](C[C@@
    H]2C(=O)NO)N[S](C)(=O)=O; CCCCOc1ccc(cc1
    )S(=O)(=O)[N@@]2C[C@H](C[C@@H]2C(=O)NO)N
    S(=O)(=O)C; CCCCOc1ccc(cc1)S(=O)(=O)N2CC
    (CC2C(=O)NO)NS(=O)(=O)C; CCCCOc1ccc(cc1)
    [S](=O)(=O)N2C[CH](C[CH]2C(=O)NO)N[S](C)
    (=O)=O; O=S(=O)(c1ccc(OCCCC)cc1)N2C(C(=O
    )NO)CC(NS(=O)(=O)C)C2    		 (1N)-4-N-BUTOXYPHENYLSULFONYL-(2R)-N-HYDROXYCARBOXAMIDO-(4S)-METHANESULFONYLAMINO-PYRROLIDINE
    1195
    112    		 9 C12 H19 N6 O13 P3 S InChI=1S/C12H19N6O13P3S/c
    13-6(19)2-35-34(26,27)31-
    33(24,25)30-32(22,23)28-1
    -5-8(20)9(21)12(29-5)18-4
    -17-7-10(14)15-3-16-11(7)
    18/h3-5,8-9,12,20-21H,1-2
    H2,(H2,13,19)(H,22,23)(H,
    24,25)(H,26,27)(H2,14,15,
    16)/t5-,8-,9-,12-/m1/s1;
    ZAOVTTQZIXCKOL-JJNLEZRASA-N    		 NC(=O)CS[P](O)(=O)O[P](O)(=O)O[P](O)(=O)
    OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncn
    c23; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O
    )(O)OP(=O)(O)OP(=O)(O)SCC(=O)N)O)O)N; NC
    (=O)CS[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=
    O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3
    c(N)ncnc23; c1nc(c2c(n1)n(cn2)[C@H]3[C@@
    H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O
    )(O)O[P@@](=O)(O)SCC(=O)N)O)O)N; O=P(O)(
    SCC(=O)N)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1
    c(ncnc12)N)C(O)C3O    		 THIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S-ACETAMIDYL-DIESTER
    1196
    113
    DB02593
    ZINC000003973878    		 4 C15 H14 O8 InChI=1S/C15H14O8/c1-5-3-
    7-10(15(21-2)22-5)13(18)9
    -8(23-7)4-6(16)12(17)11(9
    )14(19)20/h4-5,15-17H,3H2
    ,1-2H3,(H,19,20)/t5-,15+/
    m0/s1;
    RSFJMLCZHPZXCW-AANKLQPISA-N    		 C[C@H]1CC2=C([C@@H](O1)OC)C(=O)c3c(cc(c(
    c3C(=O)O)O)O)O2; CC1CC2=C(C(O1)OC)C(=O)c
    3c(cc(c(c3C(=O)O)O)O)O2; CO[CH]1O[CH](C)
    CC2=C1C(=O)c3c(O2)cc(O)c(O)c3C(O)=O; CO[
    C@@H]1O[C@@H](C)CC2=C1C(=O)c3c(O2)cc(O)c
    (O)c3C(O)=O; O=C(O)c2c1C(=O)C3=C(Oc1cc(O
    )c2O)CC(OC3OC)C    		 7,8-DIHYDROXY-1-METHOXY-3-METHYL-10-OXO-4,10-DIHYDRO-1H,3H-PYRANO[4,3-B]CHROMENE-9-CARBOXYLIC ACID
    1197
    114
    CHEMBL503456
    ZINC000004134477    		 8 C23 H36 O6 InChI=1S/C23H36O6/c1-4-14
    (2)23(28)29-20-7-5-6-16-9
    -8-15(3)19(22(16)20)11-10
    -17(24)12-18(25)13-21(26)
    27/h6,8-9,14-15,17-20,22,
    24-25H,4-5,7,10-13H2,1-3H
    3,(H,26,27)/t14-,15-,17+,
    18+,19-,20-,22-/m0/s1;
    BOZILQFLQYBIIY-INTXDZFKSA-N    		 CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H](
    [C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O;
    CC[CH](C)C(=O)O[CH]1CCC=C2C=C[CH](C)[CH
    ](CC[CH](O)C[CH](O)CC(O)=O)[CH]12; CC[C@
    H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](
    CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12; O
    =C(O)CC(O)CC(O)CCC2C(C=CC1=CCCC(OC(=O)C(
    C)CC)C12)C; CCC(C)C(=O)OC1CCC=C2C1C(C(C=
    C2)C)CCC(CC(CC(=O)O)O)O    		 (3R,5R)-3,5-dihydroxy-7-[(1S,2S,8S,8aR)-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]h eptanoic acid;
    Hydrolyzed Compactin;
    Hydrolyzed Mevastatin
    1198
    115
    CHEMBL1078
    ZINC000001886617    		 9 C24 H26 F N O4 InChI=1S/C24H26FNO4/c1-15
    (2)26-21-6-4-3-5-20(21)24
    (16-7-9-17(25)10-8-16)22(
    26)12-11-18(27)13-19(28)1
    4-23(29)30/h3-12,15,18-19
    ,27-28H,13-14H2,1-2H3,(H,
    29,30)/b12-11+/t18-,19-/m
    1/s1;
    FJLGEFLZQAZZCD-MCBHFWOFSA-N    		 CC(C)n1c2ccccc2c(c3ccc(F)cc3)c1C=C[CH](O
    )C[CH](O)CC(O)=O; CC(C)n1c2ccccc2c(c1/C=
    C/[C@H](C[C@H](CC(=O)O)O)O)c3ccc(cc3)F;
    CC(C)n1c2ccccc2c(c1C=CC(CC(CC(=O)O)O)O)c
    3ccc(cc3)F; CC(C)n1c2ccccc2c(c3ccc(F)cc3
    )c1/C=C/[C@@H](O)C[C@@H](O)CC(O)=O; c12c
    cccc1n(c(c2c3ccc(cc3)F)\C=C\C(CC(O)CC(=O
    )O)O)C(C)C    		 (3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid;
    FLUVASTATIN
    1199
    116
    ZINC000033821162    		 8 C26 H36 F N O5 InChI=1S/C26H36FNO5/c1-15
    (2)25-21(11-10-19(29)12-2
    0(30)13-23(31)32)24(17-6-
    8-18(27)9-7-17)22(14-33-5
    )26(28-25)16(3)4/h6-9,15-
    16,19-20,29-30H,10-14H2,1
    -5H3,(H,31,32)/t19-,20-/m
    1/s1;
    SRJZNZZJAOQUOF-WOJBJXKFSA-N    		 CC(C)c1c(c(c(c(n1)C(C)C)COC)c2ccc(cc2)F)
    CCC(CC(CC(=O)O)O)O; COCc1c(nc(C(C)C)c(CC
    [CH](O)C[CH](O)CC(O)=O)c1c2ccc(F)cc2)C(C
    )C; O=C(O)CC(O)CC(O)CCc1c(nc(c(c1c2ccc(F
    )cc2)COC)C(C)C)C(C)C; COCc1c(nc(C(C)C)c(
    CC[C@@H](O)C[C@@H](O)CC(O)=O)c1c2ccc(F)c
    c2)C(C)C; CC(C)c1c(c(c(c(n1)C(C)C)COC)c2
    ccc(cc2)F)CC[C@H](C[C@H](CC(=O)O)O)O    		 7-[4-(4-FLUORO-PHENYL)-5-HYDROXYMETHYL-2,6-DIISOPROPYL-PYRIDIN-3-YL]-3,5-DIHYDROXY-HEPTANOIC ACID;
    CERIVASTATIN
    1200
    117
    CHEMBL1487
    DB01076
    ZINC000003920719    		 8 C33 H35 F N2 O5 InChI=1S/C33H35FN2O5/c1-2
    1(2)31-30(33(41)35-25-11-
    7-4-8-12-25)29(22-9-5-3-6
    -10-22)32(23-13-15-24(34)
    16-14-23)36(31)18-17-26(3
    7)19-27(38)20-28(39)40/h3
    -16,21,26-27,37-38H,17-20
    H2,1-2H3,(H,35,41)(H,39,4
    0)/t26-,27-/m1/s1;
    XUKUURHRXDUEBC-KAYWLYCHSA-N    		 CC(C)c1n(CC[CH](O)C[CH](O)CC(O)=O)c(c2cc
    c(F)cc2)c(c3ccccc3)c1C(=O)Nc4ccccc4; CC(
    C)c1c(c(c(n1CC[C@H](C[C@H](CC(=O)O)O)O)c
    2ccc(cc2)F)c3ccccc3)C(=O)Nc4ccccc4; CC(C
    )c1c(c(c(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc2)
    F)c3ccccc3)C(=O)Nc4ccccc4; CC(C)c1n(CC[C
    @@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c
    (c3ccccc3)c1C(=O)Nc4ccccc4; O=C(O)CC(O)C
    C(O)CCn2c(c(c(c2c1ccc(F)cc1)c3ccccc3)C(=
    O)Nc4ccccc4)C(C)C    		 7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL]- 3,5-DIHYDROXY-HEPTANOIC ACID;
    ATORVASTATIN
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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