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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
    801
    0ON
    CHEMBL454533
    ZINC000003894806    		 1 C12 H10 N2 O InChI=1S/C12H10N2O/c15-12
    (10-5-4-8-13-9-10)14-11-6
    -2-1-3-7-11/h1-9H,(H,14,1
    5);
    NYQXIOZBHWFCBU-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)c2cccnc2; O=C(Nc1ccccc1)
    c2cccnc2    		 N-phenylpyridine-3-carboxamide;
    N-phenylnicotinamide
    802
    0OO
    CHEMBL1869836
    ZINC000000391848    		 1 C13 H12 O2 InChI=1S/C13H12O2/c14-10-
    11-5-4-8-13(9-11)15-12-6-
    2-1-3-7-12/h1-9,14H,10H2;
    KGANAERDZBAECK-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2cccc(c2)CO; O(c1ccccc1)c2cc
    (ccc2)CO; OCc1cccc(Oc2ccccc2)c1    		 (3-phenoxyphenyl)methanol
    803
    0OP
    ZINC000000406921    		 2 C14 H14 O2 InChI=1S/C14H14O2/c15-10-
    13-7-4-8-14(9-13)16-11-12
    -5-2-1-3-6-12/h1-9,15H,10
    -11H2;
    AFKLSWIRJUJWKY-UHFFFAOYSA-N    		 O(c1cc(ccc1)CO)Cc2ccccc2; OCc1cccc(OCc2c
    cccc2)c1; c1ccc(cc1)COc2cccc(c2)CO    		 [3-(benzyloxy)phenyl]methanol
    804
    0OQ    		 1 C19 H17 F3 N2 O2 InChI=1S/C19H17F3N2O2/c20
    -19(21,22)15-6-4-13(5-7-1
    5)18(26)23-9-12-8-14(11-2
    3)16-2-1-3-17(25)24(16)10
    -12/h1-7,12,14H,8-11H2/t1
    2-,14+/m0/s1;
    FENJYCPCZAMGTO-GXTWGEPZSA-N    		 FC(F)(F)c1ccc(cc1)C(=O)N4CC3CN2C(=O)C=CC
    =C2C(C3)C4; c1cc(ccc1C(=O)N2CC3CC(C2)C4=
    CC=CC(=O)N4C3)C(F)(F)F; c1cc(ccc1C(=O)N2
    C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3)C(F)(
    F)F; FC(F)(F)c1ccc(cc1)C(=O)N2C[CH]3C[CH
    ](C2)C4=CC=CC(=O)N4C3; FC(F)(F)c1ccc(cc1
    )C(=O)N2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4
    C3    		 (1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
    805
    0OR
    ZINC000098207846    		 4 C9 H20 N2 O10 P2 InChI=1S/C9H20N2O10P2/c1-
    9(2,5-20-23(18,19)21-22(1
    5,16)17)7(13)8(14)11-4-3-
    6(10)12/h7,13H,3-5H2,1-2H
    3,(H2,10,12)(H,11,14)(H,1
    8,19)(H2,15,16,17)/t7-/m0
    /s1;
    GAYRHYNVDBMBQF-ZETCQYMHSA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)
    C(=O)NCCC(N)=O; O=P(O)(O)OP(=O)(OCC(C)(C
    )C(O)C(=O)NCCC(=O)N)O; CC(C)(COP(=O)(O)O
    P(=O)(O)O)[C@H](C(=O)NCCC(=O)N)O; CC(C)(
    COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)N)O;
    CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[CH](O)C
    (=O)NCCC(N)=O    		 N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alaninamide
    806
    0OS
    ZINC000098207847    		 1 C31 H33 Cl2 N O9 S InChI=1S/C31H33Cl2NO9S/c1
    -40-28-12-10-20(14-29(28)
    41-2)9-11-27(21-6-5-7-24(
    15-21)42-19-30(35)36)43-3
    1(37)26-8-3-4-13-34(26)44
    (38,39)25-17-22(32)16-23(
    33)18-25/h5-7,10,12,14-18
    ,26-27H,3-4,8-9,11,13,19H
    2,1-2H3,(H,35,36)/t26-,27
    -/m0/s1;
    AOMAGJKZRYWVSR-SVBPBHIXSA-N    		 COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2[S](=O)(
    =O)c3cc(Cl)cc(Cl)c3)c4cccc(OCC(O)=O)c4)c
    c1OC; COc1ccc(CC[C@H](OC(=O)[C@@H]2CCCCN
    2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)c4cccc(OCC(
    O)=O)c4)cc1OC; O=S(=O)(c1cc(Cl)cc(Cl)c1)
    N4C(C(=O)OC(c2cccc(OCC(=O)O)c2)CCc3ccc(O
    C)c(OC)c3)CCCC4; COc1ccc(cc1OC)CCC(c2ccc
    c(c2)OCC(=O)O)OC(=O)C3CCCCN3S(=O)(=O)c4c
    c(cc(c4)Cl)Cl; COc1ccc(cc1OC)CC[C@@H](c2
    cccc(c2)OCC(=O)O)OC(=O)[C@@H]3CCCCN3S(=O
    )(=O)c4cc(cc(c4)Cl)Cl    		 {3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid
    807
    0OT
    CHEMBL160506
    ZINC000013487766    		 1 C21 H23 Br2 N3 O2 InChI=1S/C21H23Br2N3O2/c1
    -2-28-21-14(10-15(22)11-1
    7(21)23)13-24-8-5-9-25-20
    -12-19(27)16-6-3-4-7-18(1
    6)26-20/h3-4,6-7,10-12,24
    H,2,5,8-9,13H2,1H3,(H2,25
    ,26,27);
    IAGLKMDFSLVFID-UHFFFAOYSA-N    		 CCOc1c(cc(cc1Br)Br)CNCCCNC2=CC(=O)c3cccc
    c3N2; Brc1cc(c(OCC)c(Br)c1)CNCCCNC3=CC(=
    O)c2c(cccc2)N3; CCOc1c(Br)cc(Br)cc1CNCCC
    NC2=CC(=O)c3ccccc3N2    		 2-({3-[(3,5-dibromo-2-ethoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one
    808
    0OU
    CHEMBL161663
    ZINC000013487759    		 4 C19 H19 Cl2 N3 O InChI=1S/C19H19Cl2N3O/c20
    -14-8-13(9-15(21)10-14)12
    -22-6-3-7-23-19-11-18(25)
    16-4-1-2-5-17(16)24-19/h1
    -2,4-5,8-11,22H,3,6-7,12H
    2,(H2,23,24,25);
    DOYVWGPTNKAQGR-UHFFFAOYSA-N    		 Clc1cc(Cl)cc(CNCCCNC2=CC(=O)c3ccccc3N2)c
    1; Clc1cc(cc(Cl)c1)CNCCCNC3=CC(=O)c2c(cc
    cc2)N3; c1ccc2c(c1)C(=O)C=C(N2)NCCCNCc3c
    c(cc(c3)Cl)Cl    		 2-({3-[(3,5-dichlorobenzyl)amino]propyl}amino)quinolin-4(1H)-one
    809
    0OV
    ZINC000095920548    		 1 C16 H19 N5 O2 InChI=1S/C16H19N5O2/c1-10
    -4-2-3-5-12(10)23-16-19-1
    4(18)13-11(22)6-8-21(9-7-
    17)15(13)20-16/h6,8,10,12
    H,2-5,9H2,1H3,(H2,18,19,2
    0)/t10-,12+/m1/s1;
    MZUFVSMPTFUMGZ-PWSUYJOCSA-N    		 C[C@@H]1CCCC[C@@H]1Oc2nc(N)c3C(=O)C=CN(C
    C#N)c3n2; C[C@@H]1CCCC[C@@H]1Oc2nc(c3c(n
    2)N(C=CC3=O)CC#N)N; O=C3c1c(nc(nc1N)OC2C
    CCCC2C)N(C=C3)CC#N; CC1CCCCC1Oc2nc(c3c(n
    2)N(C=CC3=O)CC#N)N; C[CH]1CCCC[CH]1Oc2nc
    (N)c3C(=O)C=CN(CC#N)c3n2    		 [4-amino-2-{[(1S,2R)-2-methylcyclohexyl]oxy}-5-oxopyrido[2,3-d]pyrimidin-8(5H)-yl]acetonitrile
    810
    0OW
    ZINC000095920817    		 1 C15 H22 N4 O4 InChI=1S/C15H22N4O4/c16-1
    2-11(13(17)21)14(23-10-7-
    3-6-9(10)20)19-15(18-12)2
    2-8-4-1-2-5-8/h8-10,20H,1
    -7H2,(H2,17,21)(H2,16,18,
    19)/t9-,10+/m0/s1;
    GOYBCUMANOWCAY-VHSXEESVSA-N    		 C1CCC(C1)Oc2nc(c(c(n2)O[C@@H]3CCC[C@@H]3
    O)C(=O)N)N; O=C(c3c(OC1CCCC1O)nc(OC2CCCC
    2)nc3N)N; NC(=O)c1c(N)nc(OC2CCCC2)nc1O[C
    @@H]3CCC[C@@H]3O; C1CCC(C1)Oc2nc(c(c(n2)
    OC3CCCC3O)C(=O)N)N; NC(=O)c1c(N)nc(OC2CC
    CC2)nc1O[CH]3CCC[CH]3O    		 4-amino-2-(cyclopentyloxy)-6-{[(1R,2S)-2-hydroxycyclopentyl]oxy}pyrimidine-5-carboxamide
    811
    0OX
    CHEMBL2030350
    ZINC000084654826    		 1 C10 H14 N4 O2 InChI=1S/C10H14N4O2/c11-8
    -7(9(12)15)5-13-10(14-8)1
    6-6-3-1-2-4-6/h5-6H,1-4H2
    ,(H2,12,15)(H2,11,13,14);
    YTVJKSRJMDSHEP-UHFFFAOYSA-N    		 NC(=O)c1cnc(OC2CCCC2)nc1N; c1c(c(nc(n1)O
    C2CCCC2)N)C(=O)N; O=C(c2cnc(OC1CCCC1)nc2
    N)N    		 4-amino-2-(cyclopentyloxy)pyrimidine-5-carboxamide
    812
    0OY
    ZINC000005252719    		 1 C11 H13 N O3 InChI=1S/C11H13NO3/c13-10
    -3-1-9(2-4-10)11(14)12-5-
    7-15-8-6-12/h1-4,13H,5-8H
    2;
    GJHYHTYGGHFYNN-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)N2CCOCC2)O; O=C(c1ccc(O)cc
    1)N2CCOCC2; Oc1ccc(cc1)C(=O)N2CCOCC2    		 (4-hydroxyphenyl)(morpholin-4-yl)methanone
    813
    0P0    		 0 C10 H18 N3 O6 S InChI=1S/C10H17N3O6S/c11-
    5(10(18)19)1-2-7(14)13-6(
    4-20)9(17)12-3-8(15)16/h5
    -6,20H,1-4,11H2,(H,12,17)
    (H,13,14)(H,15,16)(H,18,1
    9)/p+1/t5-,6-/m0/s1;
    RWSXRVCMGQZWBV-WDSKDSINSA-O    		 [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(
    O)=O)C(O)=O; C(CC(=O)N[C@@H](CS)C(=O)NCC
    (=O)O)[C@@H](C(=O)O)[NH3+]; [NH3+][CH](C
    CC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O; O=C
    (NCC(=O)O)C(NC(=O)CCC(C(=O)O)[NH3+])CS;
    C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)[NH
    3+]    		 N-[(4R)-4-ammonio-4-carboxybutanoyl]-L-cysteinylglycine;
    glutathione
    814
    0P1
    ZINC000026491770    		 1 C29 H40 N3 O9 P InChI=1S/C29H40N3O9P/c1-1
    9(2)16-25(42(37,38)41-24(
    28(35)39-5)17-22-12-8-6-9
    -13-22)32-27(34)20(3)30-2
    6(33)21(4)31-29(36)40-18-
    23-14-10-7-11-15-23/h6-15
    ,19-21,24-25H,16-18H2,1-5
    H3,(H,30,33)(H,31,36)(H,3
    2,34)(H,37,38)/t20-,21-,2
    4-,25+/m0/s1;
    VWCUANLUSQBJLX-WIHVIGOGSA-N    		 CC(C)CC(NC(=O)C(C)NC(=O)C(C)NC(=O)OCc1cc
    ccc1)P(=O)(O)OC(Cc2ccccc2)C(=O)OC; COC(=
    O)[C@H](Cc1ccccc1)O[P](O)(=O)[C@H](CC(C)
    C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc2
    ccccc2; COC(=O)[CH](Cc1ccccc1)O[P](O)(=O
    )[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](C)N
    C(=O)OCc2ccccc2; C[C@@H](C(=O)N[C@@H](CC
    (C)C)[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)
    OC)NC(=O)[C@H](C)NC(=O)OCc2ccccc2; O=C(O
    C)C(OP(=O)(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc
    1ccccc1)C)C)CC(C)C)Cc2ccccc2    		 N-[(benzyloxy)carbonyl]-L-alanyl-N-{(1S)-1-[(R)-[(1R)-1-benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methylbutyl }-L-alaninamide;
    Cbz-Ala-Ala-Leu(P)-(O)-Phe-OMe
    815
    0P2
    ZINC000195809831    		 1 C16 H25 B N2 O5 InChI=1S/C16H25BN2O5/c1-4
    -11(2)14(17(22)23)19-15(2
    0)12(3)18-16(21)24-10-13-
    8-6-5-7-9-13/h5-9,11-12,1
    4,22-23H,4,10H2,1-3H3,(H,
    18,21)(H,19,20)/t11-,12-,
    14-/m0/s1;
    WMMGWXIYADLQHX-OBJOEFQTSA-N    		 B(C(C(C)CC)NC(=O)C(C)NC(=O)OCc1ccccc1)(O
    )O; CC[CH](C)[CH](NC(=O)[CH](C)NC(=O)OCc
    1ccccc1)B(O)O; B([C@H]([C@@H](C)CC)NC(=O
    )[C@H](C)NC(=O)OCc1ccccc1)(O)O; O=C(NC(B
    (O)O)C(C)CC)C(NC(=O)OCc1ccccc1)C; CC[C@H
    ](C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1
    )B(O)O    		 N~2~-[(benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboranyl)-2-methylbutyl]-L-alaninamide;
    ZAIB
    816
    0P4
    ZINC000095920894    		 1 C17 H18 Cl2 N4 InChI=1S/C17H18Cl2N4/c18-
    13-8-12(9-14(19)10-13)11-
    20-6-3-7-21-17-22-15-4-1-
    2-5-16(15)23-17/h1-2,4-5,
    8-10,20H,3,6-7,11H2,(H2,2
    1,22,23);
    ZITVWTWUGXKZFV-UHFFFAOYSA-N    		 Clc1cc(Cl)cc(CNCCCNc2[nH]c3ccccc3n2)c1;
    c1ccc2c(c1)[nH]c(n2)NCCCNCc3cc(cc(c3)Cl)
    Cl; Clc1cc(cc(Cl)c1)CNCCCNc3nc2ccccc2n3    		 N-(1H-benzimidazol-2-yl)-N'-(3,5-dichlorobenzyl)propane-1,3-diamine
    817
    0P5
    ZINC000095921317    		 1 C23 H22 Cl N7 O3 InChI=1S/C23H22ClN7O3/c1-
    33-14-6-7-18(15(24)10-14)
    34-22-11-19(29-23(30-22)3
    1-9-8-25-21(32)13-31)26-1
    2-20-27-16-4-2-3-5-17(16)
    28-20/h2-7,10-11H,8-9,12-
    13H2,1H3,(H,25,32)(H,27,2
    8)(H,26,29,30);
    CWWLCYZCSRQXMN-UHFFFAOYSA-N    		 COc1ccc(c(c1)Cl)Oc2cc(nc(n2)N3CCNC(=O)C3
    )NCc4[nH]c5ccccc5n4; COc1ccc(Oc2cc(NCc3[
    nH]c4ccccc4n3)nc(n2)N5CCNC(=O)C5)c(Cl)c1
    ; Clc5cc(OC)ccc5Oc3nc(nc(NCc2nc1ccccc1n2
    )c3)N4CC(=O)NCC4    		 4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4-methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one
    818
    0P6
    CHEMBL119647
    ZINC000004521140    		 3 C9 H8 N2 O InChI=1S/C9H8N2O/c10-8-5-
    4-6-2-1-3-7(12)9(6)11-8/h
    1-5,12H,(H2,10,11);
    UFVLIVCXTIGACT-UHFFFAOYSA-N    		 Nc1ccc2cccc(O)c2n1; c1cc2ccc(nc2c(c1)O)N
    ; Oc1cccc2ccc(nc12)N    		 2-aminoquinolin-8-ol
    819
    0P8
    ZINC000095921307    		 1 C20 H21 Br2 N3 O2 InChI=1S/C20H21Br2N3O2/c1
    -27-20-13(9-14(21)10-16(2
    0)22)12-23-7-4-8-24-19-11
    -18(26)15-5-2-3-6-17(15)2
    5-19/h2-3,5-6,9-11,23H,4,
    7-8,12H2,1H3,(H2,24,25,26
    );
    YDCWHIAOHSUPCM-UHFFFAOYSA-N    		 Brc1cc(c(OC)c(Br)c1)CNCCCNC3=CC(=O)c2c(c
    ccc2)N3; COc1c(Br)cc(Br)cc1CNCCCNC2=CC(=
    O)c3ccccc3N2; COc1c(cc(cc1Br)Br)CNCCCNC2
    =CC(=O)c3ccccc3N2    		 2-({3-[(3,5-dibromo-2-methoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one
    820
    0PA
    ZINC000000388161    		 6 C7 H12 O2 InChI=1S/C7H12O2/c8-7(9)5
    -6-3-1-2-4-6/h6H,1-5H2,(H
    ,8,9);
    YVHAIVPPUIZFBA-UHFFFAOYSA-N    		 C1CCC(C1)CC(=O)O; OC(=O)CC1CCCC1; O=C(O)
    CC1CCCC1    		 cyclopentylacetic acid
    821
    0PC
    CHEMBL2402202    		 1 C21 H23 Cl N2 O4 InChI=1S/C21H23ClN2O4/c1-
    15(19(25)13-22)23-20(26)1
    8(12-16-8-4-2-5-9-16)24-2
    1(27)28-14-17-10-6-3-7-11
    -17/h2-11,15,18H,12-14H2,
    1H3,(H,23,26)(H,24,27)/t1
    5-,18-/m0/s1;
    YAWCSFNDFRSZKD-YJBOKZPZSA-N    		 C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccc
    cc2)C(=O)CCl; CC(C(=O)CCl)NC(=O)C(Cc1ccc
    cc1)NC(=O)OCc2ccccc2; C[C@H](NC(=O)[C@H]
    (Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)CCl; Cl
    CC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2cccc
    c2)C; C[C@@H](C(=O)CCl)NC(=O)[C@H](Cc1cc
    ccc1)NC(=O)OCc2ccccc2    		 Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-3-chloro-1-methyl-2-oxopropyl]-L-phenylalaninamide;
    ZPACK
    822
    0PF
    CHEMBL2333436
    ZINC000095587174    		 1 C20 H21 N3 O2 S InChI=1S/C20H21N3O2S/c1-4
    -14-6-8-15(9-7-14)16-10-1
    1-18-17(12-16)20-19(13-21
    -23(20)5-2)26(24,25)22(18
    )3/h6-13H,4-5H2,1-3H3;
    LWMFYSSKMYKGNI-UHFFFAOYSA-N    		 CCn1ncc2c1c3cc(ccc3N(C)[S]2(=O)=O)c4ccc(
    CC)cc4; CCc1ccc(cc1)c2ccc3c(c2)-c4c(cnn4
    CC)S(=O)(=O)N3C; O=S2(=O)c1cnn(c1c4c(N2C
    )ccc(c3ccc(cc3)CC)c4)CC    		 1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide
    823
    0PI
    ZINC000013651476    		 1 C21 H33 N2 O8 P InChI=1S/C21H33N2O8P/c1-1
    4(2)10-17(20(25)26)23-19(
    24)18(11-15(3)4)31-32(28,
    29)13-22-21(27)30-12-16-8
    -6-5-7-9-16/h5-9,14-15,17
    -18H,10-13H2,1-4H3,(H,22,
    27)(H,23,24)(H,25,26)(H,2
    8,29)/t17-,18-/m0/s1;
    WPUXZWKBJRFUJC-ROUUACIJSA-N    		 CC(C)C[CH](NC(=O)[CH](CC(C)C)O[P](O)(=O)
    CNC(=O)OCc1ccccc1)C(O)=O; CC(C)C[C@H](NC
    (=O)[C@H](CC(C)C)O[P@](O)(=O)CNC(=O)OCc1
    ccccc1)C(O)=O; O=C(O)C(NC(=O)C(OP(=O)(O)
    CNC(=O)OCc1ccccc1)CC(C)C)CC(C)C    		 N-[(2R,4S)-4-hydroxy-2-(2-methylpropyl)-4-oxido-7-oxo-9-phenyl-3,8-dioxa-6-aza-4-phosphanonan-1-oyl]-L-leucine;
    ZGP(O)LL
    824
    0PJ
    CHEMBL1229588
    ZINC000013651474    		 2 C21 H34 N3 O7 P InChI=1S/C21H34N3O7P/c1-1
    4(2)10-17(19(25)23-18(20(
    26)27)11-15(3)4)24-32(29,
    30)13-22-21(28)31-12-16-8
    -6-5-7-9-16/h5-9,14-15,17
    -18H,10-13H2,1-4H3,(H,22,
    28)(H,23,25)(H,26,27)(H2,
    24,29,30)/t17-,18-/m0/s1;
    ASUDVBNLLSQCDJ-ROUUACIJSA-N    		 CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N[P@](O)(
    =O)CNC(=O)OCc1ccccc1)C(O)=O; CC(C)C[CH](
    NC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1
    ccccc1)C(O)=O; O=C(O)C(NC(=O)C(NP(=O)(O)
    CNC(=O)OCc1ccccc1)CC(C)C)CC(C)C    		 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-leucine;
    ZGPLL
    825
    0PK
    ZINC000076402611    		 2 C25 H34 N3 O7 P InChI=1S/C25H34N3O7P/c1-1
    7(2)14-21(23(29)26-18(3)2
    4(30)31)28-36(33,34)22(15
    -19-10-6-4-7-11-19)27-25(
    32)35-16-20-12-8-5-9-13-2
    0/h4-13,17-18,21-22H,14-1
    6H2,1-3H3,(H,26,29)(H,27,
    32)(H,30,31)(H2,28,33,34)
    /t18-,21-,22+/m0/s1;
    PREBTZMCCRSQJI-YUXAGFNASA-N    		 CC(C)C[C@H](N[P@](O)(=O)[C@H](Cc1ccccc1)
    NC(=O)OCc2ccccc2)C(=O)N[C@@H](C)C(O)=O;
    CC(C)C[CH](N[P](O)(=O)[CH](Cc1ccccc1)NC(
    =O)OCc2ccccc2)C(=O)N[CH](C)C(O)=O; O=C(O
    )C(NC(=O)C(NP(=O)(O)C(NC(=O)OCc1ccccc1)C
    c2ccccc2)CC(C)C)C    		 N-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-L-leucyl-L-alanine;
    ZFPLA
    826
    0PL
    CHEMBL3818085
    ZINC000584904656    		 1 C24 H23 Cl N4 O4 S InChI=1S/C24H23ClN4O4S/c1
    -28(34(32,33)19-6-4-3-5-7
    -19)15-18-12-16(8-10-21(1
    8)25)20(14-24(30)31)17-9-
    11-23-22(13-17)26-27-29(2
    3)2/h3-13,20H,14-15H2,1-2
    H3,(H,30,31)/t20-/m0/s1;
    NICLDNFOUWEYPY-FQEVSTJZSA-N    		 CN(Cc1cc(ccc1Cl)[CH](CC(O)=O)c2ccc3n(C)n
    nc3c2)[S](=O)(=O)c4ccccc4; CN(Cc1cc(ccc1
    Cl)[C@H](CC(O)=O)c2ccc3n(C)nnc3c2)[S](=O
    )(=O)c4ccccc4; Cn1c2ccc(cc2nn1)[C@@H](CC
    (=O)O)c3ccc(c(c3)CN(C)S(=O)(=O)c4ccccc4)
    Cl; Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(c(c3
    )CN(C)S(=O)(=O)c4ccccc4)Cl    		 (3S)-3-{4-Chloro-3-[(N-methylbenzenesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)propanoic acid
    827
    0PO
    ZINC000076342387    		 2 C41 H52 N6 O4 S InChI=1S/C41H52N6O4S/c1-2
    7(2)37(45-38(49)33-18-17-
    30-15-9-10-16-32(30)43-33
    )40(51)44-34(22-28-12-7-6
    -8-13-28)36(48)25-47-21-1
    9-31(52-26-29-14-11-20-42
    -24-29)23-35(47)39(50)46-
    41(3,4)5/h6-18,20,24,27,3
    1,34-37,48H,19,21-23,25-2
    6H2,1-5H3,(H,44,51)(H,45,
    49)(H,46,50)/t31-,34+,35+
    ,36-,37+/m1/s1;
    IMPWGYVYFQPDFN-SZNOJMITSA-N    		 O=C(c1nc2c(cc1)cccc2)NC(C(=O)NC(C(O)CN4C
    (C(=O)NC(C)(C)C)CC(SCc3cccnc3)CC4)Cc5ccc
    cc5)C(C)C; CC(C)[CH](NC(=O)c1ccc2ccccc2n
    1)C(=O)N[CH](Cc3ccccc3)[CH](O)CN4CC[CH](
    C[CH]4C(=O)NC(C)(C)C)SCc5cccnc5; CC(C)[C
    @H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc
    3ccccc3)[C@H](O)CN4CC[C@H](C[C@H]4C(=O)N
    C(C)(C)C)SCc5cccnc5; CC(C)C(C(=O)NC(Cc1c
    cccc1)C(CN2CCC(CC2C(=O)NC(C)(C)C)SCc3ccc
    nc3)O)NC(=O)c4ccc5ccccc5n4; CC(C)[C@@H](
    C(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@@]2CC[
    C@H](C[C@H]2C(=O)NC(C)(C)C)SCc3cccnc3)O)
    NC(=O)c4ccc5ccccc5n4    		 N-[(1R)-1-{[(1S,2S)-1-benzyl-3-{(2R,4S)-2-(tert-butylcarbamoyl)-4-[(pyridin-3-ylmethyl)sulfanyl]piperidin-1-yl}-2-hydroxypropyl]carbamoyl}-2-methylpropyl]quinoline-2-carboxamide
    828
    0PP
    ZINC000026283986    		 2 C37 H51 N5 O6 InChI=1S/C37H51N5O6/c1-7-
    26(8-2)39-32(45)21-27(37(
    4,5)6)34(46)38-22-31(44)3
    0(20-24-14-10-9-11-15-24)
    41-36(48)33(23(3)43)42-35
    (47)29-19-18-25-16-12-13-
    17-28(25)40-29/h9-19,23,2
    6-27,30-31,33,43-44H,7-8,
    20-22H2,1-6H3,(H,38,46)(H
    ,39,45)(H,41,48)(H,42,47)
    /t23-,27+,30+,31-,33+/m1/
    s1;
    LUQGXGNLGWQNMB-BJPNTFJISA-N    		 CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@H]([C@H](
    Cc1ccccc1)NC(=O)[C@H]([C@@H](C)O)NC(=O)c
    2ccc3ccccc3n2)O)C(C)(C)C; CCC(CC)NC(=O)C
    C(C(=O)NCC(C(Cc1ccccc1)NC(=O)C(C(C)O)NC(
    =O)c2ccc3ccccc3n2)O)C(C)(C)C; CCC(CC)NC(
    =O)C[CH](C(=O)NC[CH](O)[CH](Cc1ccccc1)NC
    (=O)[CH](NC(=O)c2ccc3ccccc3n2)[CH](C)O)C
    (C)(C)C; CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@
    @H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O
    )c2ccc3ccccc3n2)[C@@H](C)O)C(C)(C)C; O=C
    (NC(CC)CC)CC(C(=O)NCC(O)C(NC(=O)C(NC(=O)
    c1nc2ccccc2cc1)C(O)C)Cc3ccccc3)C(C)(C)C    		 (2S)-2-tert-butyl-N~4~-(1-ethylpropyl)-N~1~-[(2R,3S)-2-hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threonyl]amino}butyl]butanediamide
    829
    0PQ
    ZINC000013807080    		 1 C27 H31 N2 O5 P InChI=1S/C27H31N2O5P/c28-
    25(18-22-14-8-3-9-15-22)3
    5(33,34)19-23(16-20-10-4-
    1-5-11-20)26(30)29-24(27(
    31)32)17-21-12-6-2-7-13-2
    1/h1-15,23-25H,16-19,28H2
    ,(H,29,30)(H,31,32)(H,33,
    34)/t23-,24+,25-/m1/s1;
    XNPYGVCNHOXQRJ-DSNGMDLFSA-N    		 N[CH](Cc1ccccc1)[P](O)(=O)C[CH](Cc2ccccc
    2)C(=O)N[CH](Cc3ccccc3)C(O)=O; O=C(O)C(N
    C(=O)C(Cc1ccccc1)CP(=O)(O)C(N)Cc2ccccc2)
    Cc3ccccc3; N[C@@H](Cc1ccccc1)[P](O)(=O)C
    [C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)
    C(O)=O; c1ccc(cc1)CC(CP(=O)(C(Cc2ccccc2)
    N)O)C(=O)NC(Cc3ccccc3)C(=O)O; c1ccc(cc1)
    C[C@H](C[P@@](=O)([C@H](Cc2ccccc2)N)O)C(
    =O)N[C@@H](Cc3ccccc3)C(=O)O    		 N-{(2R)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}-L-phenylalanine
    830
    0PR
    CHEMBL3228257
    ZINC000003606278    		 3 C17 H21 N2 O8 P InChI=1S/C17H21N2O8P/c1-1
    0-16(21)14(12(7-18-10)9-2
    7-28(24,25)26)8-19-15(17(
    22)23)6-11-2-4-13(20)5-3-
    11/h2-5,7,15,19-21H,6,8-9
    H2,1H3,(H,22,23)(H2,24,25
    ,26)/t15-/m0/s1;
    AGEIFYRIXWJCET-HNNXBMFYSA-N    		 O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)Cc2c
    cc(O)cc2; Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C
    c2ccc(cc2)O)C(=O)O)O; Cc1ncc(CO[P](O)(O)
    =O)c(CN[C@@H](Cc2ccc(O)cc2)C(O)=O)c1O; C
    c1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](Cc2ccc(
    cc2)O)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(C
    N[CH](Cc2ccc(O)cc2)C(O)=O)c1O    		 N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-tyrosine;
    PHOSPHO-5'-PYRIDOXYL TYROSINE
    831
    0PX
    ZINC000027903097    		 2 C34 H51 N5 O5 InChI=1S/C34H51N5O5/c1-21
    (2)24(31(42)36-20-34(3,4)
    5)18-29(40)27(17-22-11-7-
    6-8-12-22)38-33(44)28(19-
    30(35)41)39-32(43)26-16-1
    5-23-13-9-10-14-25(23)37-
    26/h9-10,13-16,21-22,24,2
    7-29,40H,6-8,11-12,17-20H
    2,1-5H3,(H2,35,41)(H,36,4
    2)(H,38,44)(H,39,43)/t24-
    ,27-,28-,29-/m0/s1;
    YFPJVAMWHSOWMB-JSRHHAARSA-N    		 CC(C)C(CC(C(CC1CCCCC1)NC(=O)C(CC(=O)N)NC
    (=O)c2ccc3ccccc3n2)O)C(=O)NCC(C)(C)C; O=
    C(NCC(C)(C)C)C(C(C)C)CC(O)C(NC(=O)C(NC(=
    O)c1nc2ccccc2cc1)CC(=O)N)CC3CCCCC3; CC(C
    )[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@
    H](CC(=O)N)NC(=O)c2ccc3ccccc3n2)O)C(=O)N
    CC(C)(C)C; CC(C)[CH](C[CH](O)[CH](CC1CCC
    CC1)NC(=O)[CH](CC(N)=O)NC(=O)c2ccc3ccccc
    3n2)C(=O)NCC(C)(C)C; CC(C)[C@H](C[C@H](O
    )[C@H](CC1CCCCC1)NC(=O)[C@H](CC(N)=O)NC(
    =O)c2ccc3ccccc3n2)C(=O)NCC(C)(C)C    		 N~1~-{(1S,2S,4S)-1-(cyclohexylmethyl)-4-[(2,2-dimethylpropyl)carbamoyl]-2-hydroxy-5-methylhexyl}-N~2~-(quinolin-2-ylcar bonyl)-L-aspartamide;
    U92163
    832
    0PY
    CHEMBL266158
    ZINC000000895354    		 6 C5 H5 N InChI=1S/C5H5N/c1-2-4-6-5
    -3-1/h1-5H;
    JUJWROOIHBZHMG-UHFFFAOYSA-N    		 n1ccccc1; c1ccncc1 pyridine;
    Azabenzene;
    Azine
    833
    0PZ
    ZINC000001766635    		 4 C6 H12 O InChI=1S/C6H12O/c1-2-3-4-
    6-5-7-6/h6H,2-5H2,1H3/t6-
    /m1/s1;
    WHNBDXQTMPYBAT-ZCFIWIBFSA-N    		 CCCCC1CO1; CCCC[C@@H]1CO1; O1C(CCCC)C1;
    CCCC[CH]1CO1    		 (2R)-2-butyloxirane
    834
    0Q1
    ZINC000098207848    		 1 C20 H19 N O2 InChI=1S/C20H19NO2/c1-13-
    19(14(2)23-21-13)16-9-8-1
    5-10-11-20(22,18(15)12-16
    )17-6-4-3-5-7-17/h3-9,12,
    22H,10-11H2,1-2H3/t20-/m1
    /s1;
    SEOJJNHYXOQNOZ-HXUWFJFHSA-N    		 Cc1c(c(on1)C)c2ccc3c(c2)[C@@](CC3)(c4ccc
    cc4)O; n4oc(c(c1cc2c(cc1)CCC2(O)c3ccccc3
    )c4C)C; Cc1onc(C)c1c2ccc3CC[C@@](O)(c4cc
    ccc4)c3c2; Cc1c(c(on1)C)c2ccc3c(c2)C(CC3
    )(c4ccccc4)O; Cc1onc(C)c1c2ccc3CC[C](O)(
    c4ccccc4)c3c2    		 (1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihydro-1H-inden-1-ol
    835
    0Q2
    ZINC000103520676    		 2 C15 H18 N4 O InChI=1S/C15H18N4O/c1-9-1
    8-13-8-17-15-12(5-6-16-15
    )14(13)19(9)10-3-2-4-11(2
    0)7-10/h6,8,10-11,20H,2-5
    ,7H2,1H3/t10-,11-/m1/s1;
    IWJKSSOUXRKEPE-GHMZBOCLSA-N    		 Cc1nc2cnc3c(c2n1C4CCCC(C4)O)CC=N3; N1=CC
    c3c1ncc2nc(n(c23)C4CCCC(O)C4)C; Cc1nc2cn
    c3c(c2n1[C@@H]4CCC[C@H](C4)O)CC=N3; Cc1n
    c2cnc3N=CCc3c2n1[CH]4CCC[CH](O)C4; Cc1nc
    2cnc3N=CCc3c2n1[C@@H]4CCC[C@@H](O)C4    		 (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol
    836
    0Q4    		 42 C40 H70 N11 O8 InChI=1S/C40H69N11O8/c1-7
    -8-16-29(34(42)54)49-35(5
    5)25(6)47-37(57)30(17-18-
    32(52)53)50-38(58)31(21-2
    6-13-10-9-11-14-26)46-22-
    27(20-23(2)3)48-39(59)33(
    24(4)5)51-36(56)28(41)15-
    12-19-45-40(43)44/h9-11,1
    3-14,23-25,27-31,33,46H,7
    -8,12,15-22,41H2,1-6H3,(H
    2,42,54)(H,47,57)(H,48,59
    )(H,49,55)(H,50,58)(H,51,
    56)(H,52,53)(H4,43,44,45)
    /p+1/t25-,27-,28-,29-,30-
    ,31-,33-/m0/s1;
    SGWAZUZKMXHYMB-UQGDEETHSA-O    		 CCCCC(C(=O)N)NC(=O)C(C)NC(=O)C(CCC(=O)O)
    NC(=O)C(Cc1ccccc1)NCC(CC(C)C)NC(=O)C(C(C
    )C)NC(=O)C(CCCNC(=[NH2+])N)N; O=C(N)C(NC
    (=O)C(NC(=O)C(NC(=O)C(NCC(NC(=O)C(NC(=O)
    C(N)CCCNC(=[NH2+])\N)C(C)C)CC(C)C)Cc1ccc
    cc1)CCC(=O)O)C)CCCC; CCCC[C@@H](C(=O)N)N
    C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)
    [C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@
    H](C(C)C)NC(=O)[C@H](CCCNC(=[NH2+])N)N;
    CCCC[CH](NC(=O)[CH](C)NC(=O)[CH](CCC(O)=
    O)NC(=O)[CH](Cc1ccccc1)NC[CH](CC(C)C)NC(
    =O)[CH](NC(=O)[CH](N)CCCNC(N)=[NH2+])C(C
    )C)C(N)=O; CCCC[C@H](NC(=O)[C@H](C)NC(=O
    )[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC
    [C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N
    )CCCNC(N)=[NH2+])C(C)C)C(N)=O    		 N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide;
    Inhibitor analogues of CA-p2
    837
    0Q5
    CHEMBL2030861
    ZINC000170161527    		 1 C36 H44 N4 O5 S Si InChI=1S/C36H44N4O5SSi/c1
    -5-6-16-33-34(32(25-41)37
    -40(33)29-14-8-7-9-15-29)
    30-18-17-27(35(42)38-46(4
    4,45)21-22-47(2,3)4)23-31
    (30)36(43)39-20-19-26-12-
    10-11-13-28(26)24-39/h7-1
    5,17-18,23,41H,5-6,16,19-
    22,24-25H2,1-4H3,(H,38,42
    );
    KDMMHDWLRNJPDK-UHFFFAOYSA-N    		 O=S(=O)(NC(=O)c5ccc(c1c(n(nc1CO)c2ccccc2
    )CCCC)c(C(=O)N4Cc3ccccc3CC4)c5)CC[Si](C)
    (C)C; CCCCc1c(c(nn1c2ccccc2)CO)c3ccc(cc3
    C(=O)N4CCc5ccccc5C4)C(=O)NS(=O)(=O)CC[Si
    ](C)(C)C; CCCCc1n(nc(CO)c1c2ccc(cc2C(=O)
    N3CCc4ccccc4C3)C(=O)N[S](=O)(=O)CC[Si](C
    )(C)C)c5ccccc5    		 4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]-3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trimethylsilyl)ethyl]sulfonyl}benzamide
    838
    0Q6
    CHEMBL4293771
    ZINC000014344452    		 1 C14 H12 Br N O2 InChI=1S/C14H12BrNO2/c15-
    12-3-1-2-10(8-12)9-18-13-
    6-4-11(5-7-13)14(16)17/h1
    -8H,9H2,(H2,16,17);
    WNYIDDKTEYNPSM-UHFFFAOYSA-N    		 c1cc(cc(c1)Br)COc2ccc(cc2)C(=O)N; NC(=O)
    c1ccc(OCc2cccc(Br)c2)cc1    		 4-[(3-bromophenyl)methoxy]benzamide
    839
    0QA
    CHEMBL2311069
    ZINC000005239470    		 8 C10 H13 N3 O2 InChI=1S/C10H13N3O2/c1-13
    (12-15)7-3-5-10(14)9-4-2-
    6-11-8-9/h2,4,6,8H,3,5,7H
    2,1H3;
    FLAQQSHRLBFIEZ-UHFFFAOYSA-N    		 O=C(c1cccnc1)CCCN(N=O)C; CN(CCCC(=O)c1cc
    cnc1)N=O    		 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one
    840
    0QB    		 2 C36 H54 N6 O5 S InChI=1S/C36H54N6O5S/c1-2
    3(25-15-11-8-12-16-25)42(
    21-31(44)40(4)5)30(43)19-
    26(18-27-22-48-35(37)38-2
    7)33(46)39-29(17-24-13-9-
    7-10-14-24)32(45)28-20-36
    (2,3)41(6)34(28)47/h8,11-
    12,15-16,22-24,26,28-29,3
    2,45H,7,9-10,13-14,17-21H
    2,1-6H3,(H2,37,38)(H,39,4
    6)/t23-,26+,28-,29-,32-/m
    0/s1;
    IFJSAOFSWZWPQF-SQMKVVGDSA-N    		 C[CH](N(CC(=O)N(C)C)C(=O)C[CH](Cc1csc(N)
    n1)C(=O)N[CH](CC2CCCCC2)[CH](O)[CH]3CC(C
    )(C)N(C)C3=O)c4ccccc4; O=C1N(C)C(C)(C)CC
    1C(O)C(NC(=O)C(Cc2nc(sc2)N)CC(=O)N(CC(=O
    )N(C)C)C(c3ccccc3)C)CC4CCCCC4; C[C@H](N(
    CC(=O)N(C)C)C(=O)C[C@@H](Cc1csc(N)n1)C(=
    O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H]3CC(C
    )(C)N(C)C3=O)c4ccccc4    		 (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-{(1S,2S)-1-(cyclohexylmethyl)-2-hydroxy-2-[(3R)-1,5,5-trimethyl-2-oxopyrrolidin-3-yl]ethyl}-N~4~-[2-(dimethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide;
    P2-P3 butanediamide renin inhibitor (3)
    841
    0QE
    CHEMBL117545    		 0 C H3 Cl InChI=1S/CH3Cl/c1-2/h1H3;
    NEHMKBQYUWJMIP-UHFFFAOYSA-N    		 CCl; ClC chloromethane;
    Chloro Methyl group
    842
    0QF
    ZINC000025989196    		 2 C31 H52 N4 O7 S2 InChI=1S/C31H52N4O7S2/c1-
    4-43-31(30(39)32-25(20-23
    -11-7-5-8-12-23)28(37)27(
    36)19-22(2)3)33-29(38)26(
    21-24-13-9-6-10-14-24)34-
    44(40,41)35-15-17-42-18-1
    6-35/h6,9-10,13-14,22-23,
    25-28,31,34,36-37H,4-5,7-
    8,11-12,15-21H2,1-3H3,(H,
    32,39)(H,33,38)/t25-,26-,
    27-,28+,31-/m0/s1;
    KJPRBAWNGKPDKH-WKEJTYEPSA-N    		 CCSC(C(=O)NC(CC1CCCCC1)C(C(CC(C)C)O)O)NC
    (=O)C(Cc2ccccc2)NS(=O)(=O)N3CCOCC3; CCS[
    C@H](NC(=O)[C@H](Cc1ccccc1)N[S](=O)(=O)N
    2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)
    [C@@H](O)CC(C)C; O=S(=O)(N1CCOCC1)NC(C(=
    O)NC(SCC)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)
    C)Cc3ccccc3; CCS[C@@H](C(=O)N[C@@H](CC1C
    CCCC1)[C@H]([C@H](CC(C)C)O)O)NC(=O)[C@H]
    (Cc2ccccc2)NS(=O)(=O)N3CCOCC3; CCS[CH](N
    C(=O)[CH](Cc1ccccc1)N[S](=O)(=O)N2CCOCC2
    )C(=O)N[CH](CC3CCCCC3)[CH](O)[CH](O)CC(C
    )C    		 N-[(1S)-2-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino}-1-(ethylsulfanyl)-2-oxoethyl]-Nalpha-(morp holin-4-ylsulfonyl)-L-phenylalaninamide;
    PD-133,450
    843
    0QG    		 4 C17 H31 N3 O4 InChI=1S/C17H31N3O4/c1-6-
    10(2)12(16(23)24)19-14(21
    )11-8-7-9-20(11)15(22)13(
    18)17(3,4)5/h10-13H,6-9,1
    8H2,1-5H3,(H,19,21)(H,23,
    24)/t10-,11-,12-,13+/m0/s
    1;
    SQVUEHPVMOLXQG-ZDEQEGDKSA-N    		 O=C(NC(C(=O)O)C(C)CC)C1N(C(=O)C(N)C(C)(C
    )C)CCC1; CC[C@H](C)[C@H](NC(=O)[C@@H]1CC
    CN1C(=O)[C@@H](N)C(C)(C)C)C(O)=O; CC[CH]
    (C)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](N)C(C)
    (C)C)C(O)=O    		 3-methyl-L-valyl-L-prolyl-L-isoleucine
    844
    0QH    		 1 C27 H36 F3 N4 O3 InChI=1S/C27H35F3N4O3/c1-
    18(2)15-23(32-26(37)27(28
    ,29)30)25(36)33-34(5,16-2
    0-9-7-6-8-10-20)17-24(35)
    31-22-13-11-21(12-14-22)1
    9(3)4/h6-14,18-19,23H,15-
    17H2,1-5H3,(H2-,31,32,33,
    35,36,37)/p+1/t23-,34+/m0
    /s1;
    HTEHUHSQPIQBEG-OHWKKVTOSA-O    		 CC(C)C[CH](NC(=O)C(F)(F)F)C(=O)N[N+](C)(
    CC(=O)Nc1ccc(cc1)C(C)C)Cc2ccccc2; CC(C)C
    [C@H](NC(=O)C(F)(F)F)C(=O)N[N@@+](C)(CC(
    =O)Nc1ccc(cc1)C(C)C)Cc2ccccc2; O=C(Nc1cc
    c(cc1)C(C)C)C[N+](NC(=O)C(NC(=O)C(F)(F)F
    )CC(C)C)(Cc2ccccc2)C    		 (1R)-1-benzyl-1-methyl-1-(2-{[4-(1-methylethyl)phenyl]amino}-2-oxoethyl)-2-{(2S)-4-methyl-2-[(trifluoroacetyl)amino]pentanoyl}diazanium
    845
    0QI
    ZINC000098207849    		 2 C17 H25 N O4 S InChI=1S/C17H25NO4S/c1-11
    (2)8-13(10-23)16(19)18-15
    (17(20)21)9-12-4-6-14(22-
    3)7-5-12/h4-7,11,13,15,23
    H,8-10H2,1-3H3,(H,18,19)(
    H,20,21)/t13-,15+/m1/s1;
    PRPWYZNFKBFGFI-HIFRSBDPSA-N    		 COc1ccc(C[C@H](NC(=O)[C@@H](CS)CC(C)C)C(
    O)=O)cc1; O=C(O)C(NC(=O)C(CC(C)C)CS)Cc1c
    cc(OC)cc1; CC(C)CC(CS)C(=O)NC(Cc1ccc(cc1
    )OC)C(=O)O; COc1ccc(C[CH](NC(=O)[CH](CS)
    CC(C)C)C(O)=O)cc1; CC(C)C[C@H](CS)C(=O)N
    [C@@H](Cc1ccc(cc1)OC)C(=O)O    		 O-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]-L-tyrosine
    846
    0QJ
    CHEMBL3087500
    ZINC000087613174    		 1 C25 H36 N8 O4 InChI=1S/C25H36N8O4/c1-25
    (2,3)15-6-8-16(9-7-15)31-
    24(36)27-10-5-11-32(4)12-
    17-19(34)20(35)23(37-17)3
    3-14-30-18-21(26)28-13-29
    -22(18)33/h6-9,13-14,17,1
    9-20,23,34-35H,5,10-12H2,
    1-4H3,(H2,26,28,29)(H2,27
    ,31,36)/t17-,19-,20-,23-/
    m1/s1;
    DHTNDMXCZIAPMX-ZDXOVATRSA-N    		 CC(C)(C)c1ccc(cc1)NC(=O)NCCCN(C)CC2C(C(C
    (O2)n3cnc4c3ncnc4N)O)O; CN(CCCNC(=O)Nc1c
    cc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C
    @@H]2O)n3cnc4c(N)ncnc34; CC(C)(C)c1ccc(c
    c1)NC(=O)NCCCN(C)C[C@@H]2[C@H]([C@H]([C@
    @H](O2)n3cnc4c3ncnc4N)O)O; CN(CCCNC(=O)N
    c1ccc(cc1)C(C)(C)C)C[CH]2O[CH]([CH](O)[C
    H]2O)n3cnc4c(N)ncnc34; O=C(Nc1ccc(cc1)C(
    C)(C)C)NCCCN(C)CC4OC(n3cnc2c(ncnc23)N)C(
    O)C4O    		 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(methyl)amino]-5'-deoxyadenosine
    847
    0QK
    CHEMBL2169919
    ZINC000089469833    		 7 C28 H41 N7 O4 InChI=1S/C28H41N7O4/c1-17
    (2)34(13-6-12-30-27(38)33
    -19-9-7-18(8-10-19)28(3,4
    )5)15-21-22(36)23(37)26(3
    9-21)35-14-11-20-24(29)31
    -16-32-25(20)35/h7-11,14,
    16-17,21-23,26,36-37H,6,1
    2-13,15H2,1-5H3,(H2,29,31
    ,32)(H2,30,33,38)/t21-,22
    -,23-,26-/m1/s1;
    WXRGFPHDRFQODR-ICLZECGLSA-N    		 CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC2C
    (C(C(O2)n3ccc4c3ncnc4N)O)O; CC(C)N(CCCNC
    (=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]2[C@H]([C
    @H]([C@@H](O2)n3ccc4c3ncnc4N)O)O; CC(C)N
    (CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[CH]2O[CH
    ]([CH](O)[CH]2O)n3ccc4c(N)ncnc34; CC(C)N
    (CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C
    @H]([C@H](O)[C@@H]2O)n3ccc4c(N)ncnc34; O
    =C(Nc1ccc(cc1)C(C)(C)C)NCCCN(C(C)C)CC4OC
    (n3ccc2c(ncnc23)N)C(O)C4O    		 7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    848
    0QL
    ZINC000001623380    		 0 C5 H12 N2 O2 S2 InChI=1S/C5H12N2O2S2/c6-1
    -2-10-11-3-4(7)5(8)9/h4H,
    1-3,6-7H2,(H,8,9)/t4-/m0/
    s1;
    WYQFVGPQTGCDJH-BYPYZUCNSA-N    		 NCCSSC[C@H](N)C(O)=O; O=C(O)C(N)CSSCCN;
    C(CSSCC(C(=O)O)N)N; NCCSSC[CH](N)C(O)=O;
    C(CSSC[C@@H](C(=O)O)N)N    		 3-[(2-aminoethyl)disulfanyl]-L-alanine;
    CYS-MTSEA
    849
    0QN    		 1 C17 H19 F6 N3 O3 InChI=1S/C17H19F6N3O3/c1-
    8(2)12(26-15(29)17(21,22)
    23)14(28)24-9(3)13(27)25-
    11-6-4-10(5-7-11)16(18,19
    )20/h4-9,12H,1-3H3,(H,24,
    28)(H,25,27)(H,26,29)/t9-
    ,12-/m0/s1;
    XAJBYSREBDCYAJ-CABZTGNLSA-N    		 O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)
    C(F)(F)F)C(C)C)C; CC(C)[CH](NC(=O)C(F)(F
    )F)C(=O)N[CH](C)C(=O)Nc1ccc(cc1)C(F)(F)F
    ; CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H]
    (C)C(=O)Nc1ccc(cc1)C(F)(F)F    		 N-(trifluoroacetyl)-L-valyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
    850
    0QQ
    CHEMBL5075689    		 2 C20 H20 F2 N4 O3 S InChI=1S/C20H20F2N4O3S/c1
    -10-17(22)20(2,26-19(23)3
    0-10)12-7-11(3-4-13(12)21
    )25-18(27)14-8-15-16(9-24
    -14)29-6-5-28-15/h3-4,7-1
    0,17H,5-6H2,1-2H3,(H2,23,
    26)(H,25,27)/t10-,17+,20-
    /m1/s1;
    LQVIUEMPEFSVOL-CPRIZNHFSA-N    		 C[C@@H]1[C@@H]([C@@](N=C(S1)N)(C)c2cc(cc
    c2F)NC(=O)c3cc4c(cn3)OCCO4)F; C[CH]1SC(=
    N[C](C)([CH]1F)c2cc(NC(=O)c3cc4OCCOc4cn3
    )ccc2F)N; CC1C(C(N=C(S1)N)(C)c2cc(ccc2F)
    NC(=O)c3cc4c(cn3)OCCO4)F; C[C@H]1SC(=N[C
    @@](C)([C@H]1F)c2cc(NC(=O)c3cc4OCCOc4cn3
    )ccc2F)N    		 N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide
    851
    0QR
    CHEMBL2086793
    ZINC000072319614    		 1 C11 H10 F N3 O2 S InChI=1S/C11H10FN3O2S/c12
    -8-4-6-9(7-5-8)18(16,17)1
    5-11-3-1-2-10(13)14-11/h1
    -7H,(H3,13,14,15);
    RMLZUMIBXDAAKA-UHFFFAOYSA-N    		 O=S(=O)(Nc1nc(ccc1)N)c2ccc(F)cc2; Nc1ccc
    c(N[S](=O)(=O)c2ccc(F)cc2)n1; c1cc(nc(c1
    )NS(=O)(=O)c2ccc(cc2)F)N    		 N-(6-aminopyridin-2-yl)-4-fluorobenzenesulfonamide
    852
    0QS    		 5 C36 H56 F2 N7 O8 S InChI=1S/C36H55F2N7O8S/c1
    -34(2,3)54(51,52)44-29(20
    -25-10-6-4-7-11-25)32(47)
    42-28(22-27-23-39-24-41-2
    7)31(46)43-30(21-26-12-8-
    5-9-13-26)36(49,50)35(37,
    38)33(48)40-14-15-45-16-1
    8-53-19-17-45/h4,6-7,10-1
    1,23-24,26,28-30,44,49-50
    H,5,8-9,12-22H2,1-3H3,(H,
    39,41)(H,40,48)(H,42,47)(
    H,43,46)/p+1/t28-,29-,30-
    /m0/s1;
    RRJUDVVMLCYZDV-DTXPUJKBSA-O    		 O=S(=O)(NC(C(=O)NC(C(=O)NC(CC1CCCCC1)C(O
    )(O)C(F)(F)C(=O)NCCN2CCOCC2)Cc3[nH+]cnc3
    )Cc4ccccc4)C(C)(C)C; CC(C)(C)[S](=O)(=O)
    N[CH](Cc1ccccc1)C(=O)N[CH](Cc2c[nH]c[nH+
    ]2)C(=O)N[CH](CC3CCCCC3)C(O)(O)C(F)(F)C(
    =O)NCCN4CCOCC4; CC(C)(C)[S](=O)(=O)N[C@@
    H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c[nH+]
    2)C(=O)N[C@@H](CC3CCCCC3)C(O)(O)C(F)(F)C
    (=O)NCCN4CCOCC4; CC(C)(C)S(=O)(=O)N[C@@H
    ](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c[nH+]2
    )C(=O)N[C@@H](CC3CCCCC3)C(C(C(=O)NCCN4CC
    OCC4)(F)F)(O)O; CC(C)(C)S(=O)(=O)NC(Cc1c
    cccc1)C(=O)NC(Cc2c[nH]c[nH+]2)C(=O)NC(CC
    3CCCCC3)C(C(C(=O)NCCN4CCOCC4)(F)F)(O)O    		 N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide;
    PD-135,040
    853
    0QV
    CHEMBL2086792
    ZINC000072319613    		 1 C14 H16 N2 O S InChI=1S/C14H16N2OS/c17-1
    0-5-7-16(8-6-10)14(18)12-
    9-15-13-4-2-1-3-11(12)13/
    h1-4,9-10,15,17H,5-8H2;
    VTQVMVULAOZKHG-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c[nH]2)C(=S)N3CCC(CC3)O; OC
    1CCN(CC1)C(=S)c2c[nH]c3ccccc23; S=C(c2c1
    ccccc1nc2)N3CCC(O)CC3    		 (4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione
    854
    0QW
    CHEMBL1606182
    ZINC000013130318    		 1 C11 H13 N O S InChI=1S/C11H13NOS/c13-10
    -6-2-1-5-9(10)11(14)12-7-
    3-4-8-12/h1-2,5-6,13H,3-4
    ,7-8H2;
    QIKLOVZAPGSYNO-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=S)N2CCCC2)O; S=C(c1c(O)ccc
    c1)N2CCCC2; Oc1ccccc1C(=S)N2CCCC2    		 (2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione
    855
    0QX
    CHEMBL2086791
    ZINC000072319612    		 1 C15 H12 N4 InChI=1S/C15H12N4/c1-2-4-
    12-11(3-1)10(8-17-12)7-15
    -18-13-5-6-16-9-14(13)19-
    15/h1-6,8-9,17H,7H2,(H,18
    ,19);
    IYXGZEZOEUQOLV-UHFFFAOYSA-N    		 n4ccc1c(nc(n1)Cc3c2ccccc2nc3)c4; C(c1[nH
    ]c2ccncc2n1)c3c[nH]c4ccccc34; c1ccc2c(c1
    )c(c[nH]2)Cc3[nH]c4ccncc4n3    		 2-(1H-indol-3-ylmethyl)-1H-imidazo[4,5-c]pyridine
    856
    0QY
    CHEMBL2086796
    ZINC000084731215    		 1 C21 H21 N5 O InChI=1S/C21H21N5O/c27-21
    (18-6-3-9-22-18)24-14-7-8
    -17-19(11-14)26-20(25-17)
    10-13-12-23-16-5-2-1-4-15
    (13)16/h1-2,4-5,7-8,11-12
    ,18,22-23H,3,6,9-10H2,(H,
    24,27)(H,25,26)/t18-/m0/s
    1;
    FSUGJBWDOIVSMH-SFHVURJKSA-N    		 c1ccc2c(c1)c(c[nH]2)Cc3[nH]c4ccc(cc4n3)N
    C(=O)C5CCCN5; O=C(Nc1ccc2[nH]c(Cc3c[nH]c
    4ccccc34)nc2c1)[CH]5CCCN5; O=C(Nc2ccc1nc
    (nc1c2)Cc4c3ccccc3nc4)C5NCCC5; c1ccc2c(c
    1)c(c[nH]2)Cc3[nH]c4ccc(cc4n3)NC(=O)[C@@
    H]5CCCN5; O=C(Nc1ccc2[nH]c(Cc3c[nH]c4ccc
    cc34)nc2c1)[C@@H]5CCCN5    		 N-[2-(1H-indol-3-ylmethyl)-1H-benzimidazol-5-yl]-L-prolinamide
    857
    0QZ
    ZINC000002034713    		 0 C3 H7 N O3 InChI=1S/C3H7NO3/c4-1-2(5
    )3(6)7/h2,5H,1,4H2,(H,6,7
    )/t2-/m1/s1;
    BMYNFMYTOJXKLE-UWTATZPHSA-N    		 C(C(C(=O)O)O)N; C([C@H](C(=O)O)O)N; NC[C
    @@H](O)C(O)=O; NC[CH](O)C(O)=O; O=C(O)C(
    O)CN    		 D-Isoserine;
    (2R)-3-amino-2-hydroxypropanoic acid
    858
    0R0
    CHEMBL195342
    ZINC000000388252    		 8 C7 H5 N O InChI=1S/C7H5NO/c8-5-6-3-
    1-2-4-7(6)9/h1-4,9H;
    CHZCERSEMVWNHL-UHFFFAOYSA-N    		 Oc1ccccc1C#N; c1ccc(c(c1)C#N)O; N#Cc1ccc
    cc1O    		 2-hydroxybenzonitrile;
    2-Cyanophenol
    859
    0R1
    CHEMBL314871
    ZINC000004521187    		 2 C7 H5 N O InChI=1S/C7H5NO/c1-2-4-7-
    6(3-1)5-8-9-7/h1-5H;
    KTZQTRPPVKQPFO-UHFFFAOYSA-N    		 n2oc1ccccc1c2; o1ncc2ccccc12; c1ccc2c(c1
    )cno2    		 1,2-benzisoxazole
    860
    0R2
    CHEMBL2177187
    ZINC000095574639    		 2 C27 H31 Cl2 N O5 InChI=1S/C27H31Cl2NO5/c1-
    5-22(26(34)35-27(2,3)4)30
    -24(16-9-11-19(28)12-10-1
    6)21(17-7-6-8-20(29)13-17
    )14-18(25(30)33)15-23(31)
    32/h6-13,18,21-22,24H,5,1
    4-15H2,1-4H3,(H,31,32)/t1
    8-,21-,22+,24-/m1/s1;
    ZEMLYWMOSZRCQL-UWSZBUKDSA-N    		 CC[CH](N1[CH]([CH](C[CH](CC(O)=O)C1=O)c2
    cccc(Cl)c2)c3ccc(Cl)cc3)C(=O)OC(C)(C)C;
    CCC(C(=O)OC(C)(C)C)N1C(C(CC(C1=O)CC(=O)O
    )c2cccc(c2)Cl)c3ccc(cc3)Cl; O=C(OC(C)(C)
    C)C(N3C(=O)C(CC(c1cccc(Cl)c1)C3c2ccc(Cl)
    cc2)CC(=O)O)CC; CC[C@@H](C(=O)OC(C)(C)C)
    N1[C@@H]([C@H](C[C@@H](C1=O)CC(=O)O)c2cc
    cc(c2)Cl)c3ccc(cc3)Cl; CC[C@H](N1[C@@H](
    [C@H](C[C@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c
    3ccc(Cl)cc3)C(=O)OC(C)(C)C    		 [(3R,5R,6S)-1-[(2S)-1-tert-butoxy-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]acetic acid
    861
    0R3
    CHEMBL2059435    		 3 C25 H29 Cl2 N O4 InChI=1S/C25H29Cl2NO4/c1-
    4-21(15(2)29)28-23(16-8-1
    0-18(26)11-9-16)20(17-6-5
    -7-19(27)12-17)13-25(3,24
    (28)32)14-22(30)31/h5-12,
    15,20-21,23,29H,4,13-14H2
    ,1-3H3,(H,30,31)/t15-,20+
    ,21-,23+,25+/m0/s1;
    YUALYRLIFVPOHL-VPLUBSIMSA-N    		 CC[C@@H]([C@H](C)O)N1[C@@H]([C@H](C[C@](
    C1=O)(C)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)C
    l; CCC(C(C)O)N1C(C(CC(C1=O)(C)CC(=O)O)c2
    cccc(c2)Cl)c3ccc(cc3)Cl; CC[C@@H]([C@H](
    C)O)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O
    )c2cccc(Cl)c2)c3ccc(Cl)cc3; O=C(O)CC3(C(
    =O)N(C(C(O)C)CC)C(c1ccc(Cl)cc1)C(c2cccc(
    Cl)c2)C3)C; CC[CH]([CH](C)O)N1[CH]([CH](
    C[C](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(
    Cl)cc3    		 {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
    862
    0R4
    CHEMBL2177836
    ZINC000095579760    		 1 C33 H26 F N7 O2 InChI=1S/C33H26FN7O2/c1-2
    0(42)38-25-8-3-5-22(18-25
    )28-14-15-29-32(39-28)41(
    31(40-29)27-9-4-16-36-30(
    27)35)26-12-10-21(11-13-2
    6)19-37-33(43)23-6-2-7-24
    (34)17-23/h2-18H,19H2,1H3
    ,(H2,35,36)(H,37,43)(H,38
    ,42);
    WFDHLKUQFQCHKF-UHFFFAOYSA-N    		 CC(=O)Nc1cccc(c1)c2ccc3c(n2)n(c(n3)c4ccc
    nc4N)c5ccc(cc5)CNC(=O)c6cccc(c6)F; Fc1cc
    cc(c1)C(=O)NCc2ccc(cc2)n4c5nc(ccc5nc4c3c
    ccnc3N)c6cccc(NC(=O)C)c6; CC(=O)Nc1cccc(
    c1)c2ccc3nc(n(c4ccc(CNC(=O)c5cccc(F)c5)c
    c4)c3n2)c6cccnc6N    		 N-(4-{5-[3-(acetylamino)phenyl]-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl}benzyl)-3-fluorobenzamide
    863
    0R5
    ZINC000098207851    		 1 C19 H19 N2 O14 P3 InChI=1S/C19H19N2O14P3/c1
    -2-12-3-5-13(6-4-12)7-8-1
    4-10-21(19(24)20-18(14)23
    )17-9-15(22)16(33-17)11-3
    2-37(28,29)35-38(30,31)34
    -36(25,26)27/h1,3-6,10,15
    -17,22H,9,11H2,(H,28,29)(
    H,30,31)(H,20,23,24)(H2,2
    5,26,27)/t15-,16+,17+/m0/
    s1;
    NDHYKBWELLKQHS-GVDBMIGSSA-N    		 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](
    O)(=O)O[P](O)(O)=O)N2C=C(C#Cc3ccc(cc3)C#
    C)C(=O)NC2=O; C#Cc1ccc(cc1)C#CC2=CN(C(=O
    )NC2=O)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=
    O)(O)O)O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC
    3OC(N2C(=O)NC(=O)C(C#Cc1ccc(C#C)cc1)=C2)
    CC3O; C#Cc1ccc(cc1)C#CC2=CN(C(=O)NC2=O)[
    C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O
    )OP(=O)(O)O)O; O[CH]1C[CH](O[CH]1CO[P](O
    )(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C#Cc3
    ccc(cc3)C#C)C(=O)NC2=O    		 2'-deoxy-5-[(4-ethynylphenyl)ethynyl]uridine 5'-(tetrahydrogen triphosphate)
    864
    0R6
    ZINC000098207852    		 1 C19 H20 N3 O13 P3 InChI=1S/C19H20N3O13P3/c1
    -2-12-3-5-13(6-4-12)7-8-1
    4-10-22(19(24)21-18(14)20
    )17-9-15(23)16(33-17)11-3
    2-37(28,29)35-38(30,31)34
    -36(25,26)27/h1,3-6,10,15
    -17,23H,9,11H2,(H,28,29)(
    H,30,31)(H2,20,21,24)(H2,
    25,26,27)/t15-,16+,17+/m0
    /s1;
    CPJFKEBWOPVPDF-GVDBMIGSSA-N    		 C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)[C@H]3C
    [C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O
    )(O)O)O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3
    OC(N2C(=O)N=C(N)C(C#Cc1ccc(C#C)cc1)=C2)C
    C3O; NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[C
    H]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O
    [P](O)(O)=O)O3; C#Cc1ccc(cc1)C#CC2=CN(C(
    =O)N=C2N)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP
    (=O)(O)O)O; NC1=NC(=O)N(C=C1C#Cc2ccc(cc2
    )C#C)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O
    [P](O)(=O)O[P](O)(O)=O)O3    		 2'-deoxy-5-[(4-ethynylphenyl)ethynyl]cytidine 5'-(tetrahydrogen triphosphate)
    865
    0R7
    ZINC000098207853    		 1 C19 H20 N3 O12 P3 InChI=1S/C19H20N3O12P3/c1
    -2-13-3-5-14(6-4-13)7-8-1
    5-11-22(19(23)21-18(15)20
    )17-10-9-16(32-17)12-31-3
    6(27,28)34-37(29,30)33-35
    (24,25)26/h1,3-6,11,16-17
    H,9-10,12H2,(H,27,28)(H,2
    9,30)(H2,20,21,23)(H2,24,
    25,26)/t16-,17+/m0/s1;
    PROFTMDIPXHDEG-DLBZAZTESA-N    		 NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[C@H]3C
    C[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O
    )=O)O3; C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N
    )[C@H]3CC[C@H](O3)COP(=O)(O)OP(=O)(O)OP(
    =O)(O)O; NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#
    C)[CH]3CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P
    ](O)(O)=O)O3; C#Cc1ccc(cc1)C#CC2=CN(C(=O
    )N=C2N)C3CCC(O3)COP(=O)(O)OP(=O)(O)OP(=O
    )(O)O    		 [[(2S,5R)-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2-oxidanylidene-pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    866
    0R8
    ZINC000098207854    		 0 C19 H18 N3 O6 P InChI=1S/C19H18N3O6P/c1-2
    -13-3-5-14(6-4-13)7-8-15-
    11-22(19(23)21-18(15)20)1
    7-10-9-16(28-17)12-27-29(
    24,25)26/h1,3-6,11,16-17H
    ,9-10,12H2,(H2,20,21,23)(
    H2,24,25,26)/t16-,17+/m0/
    s1;
    IXTAGUCYLSQFGM-DLBZAZTESA-N    		 C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)C3CCC(O
    3)COP(=O)(O)O; O=P(O)(O)OCC3OC(N2C(=O)N=
    C(N)C(C#Cc1ccc(C#C)cc1)=C2)CC3; C#Cc1ccc
    (cc1)C#CC2=CN(C(=O)N=C2N)[C@H]3CC[C@H](O
    3)COP(=O)(O)O; NC1=NC(=O)N(C=C1C#Cc2ccc(
    cc2)C#C)[CH]3CC[CH](CO[P](O)(O)=O)O3; NC
    1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[C@H]3CC[
    C@@H](CO[P](O)(O)=O)O3    		 [(2S,5R)-5-{4-amino-5-[(4-ethynylphenyl)ethynyl]-2-oxopyrimidin-1(2H)-yl}tetrahydrofuran-2-yl]methyl dihydrogen phosphate
    867
    0R9
    CHEMBL2059196
    ZINC000084672473    		 1 C20 H15 F3 N6 O3 InChI=1S/C20H15F3N6O3/c1-
    2-25-18(30)14-6-12-16(29-
    4-3-15(28-29)20(21,22)23)
    13(9-26-17(12)27-14)10-5-
    11(19(31)32)8-24-7-10/h3-
    9H,2H2,1H3,(H,25,30)(H,26
    ,27)(H,31,32);
    QEODWPGJXCSBCR-UHFFFAOYSA-N    		 CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cc(cnc3)C(=
    O)O)n4ccc(n4)C(F)(F)F; CCNC(=O)c1[nH]c2n
    cc(c3cncc(c3)C(O)=O)c(n4ccc(n4)C(F)(F)F)
    c2c1; O=C(O)c1cc(cnc1)c2c(c3cc(C(=O)NCC)
    nc3nc2)n4nc(cc4)C(F)(F)F    		 5-{2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl}pyridine-3-carboxylic acid
    868
    0RA
    ZINC000092500095    		 1 C16 H14 N2 O2 InChI=1S/C16H14N2O2/c19-1
    5(20)5-4-11-2-1-3-12(8-11
    )14-9-13-6-7-17-16(13)18-
    10-14/h1-3,6-10H,4-5H2,(H
    ,17,18)(H,19,20);
    HMZZTTNTVUPEKW-UHFFFAOYSA-N    		 OC(=O)CCc1cccc(c1)c2cnc3[nH]ccc3c2; O=C(
    O)CCc3cccc(c1cc2c(nc1)ncc2)c3; c1cc(cc(c
    1)c2cc3cc[nH]c3nc2)CCC(=O)O    		 3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanoic acid
    869
    0RB
    CHEMBL2089311
    ZINC000084759358    		 1 C10 H9 N9 O2 InChI=1S/C10H9N9O2/c11-10
    -16-7-6(9(21)17-10)12-3-5
    (15-7)8(20)13-1-4-2-14-19
    -18-4/h2-3H,1H2,(H,13,20)
    (H,14,18,19)(H3,11,15,16,
    17,21);
    IOLZYHQWMHJFBL-UHFFFAOYSA-N    		 c1c([nH]nn1)CNC(=O)c2cnc3c(n2)NC(=NC3=O)
    N; NC1=NC(=O)c2ncc(nc2N1)C(=O)NCc3[nH]nn
    c3; O=C(NCc1cnnn1)c2nc3c(nc2)C(=O)N=C(N)
    N3    		 2-amino-4-oxo-N-(1H-1,2,3-triazol-5-ylmethyl)-1,4-dihydropteridine-7-carboxamide
    870
    0RC
    ZINC000008220008    		 4 C11 H20 N4 O10 P2 InChI=1S/C11H20N4O10P2/c1
    2-2-4-26(19,20)25-27(21,2
    2)23-5-6-8(16)9(17)10(24-
    6)15-3-1-7(13)14-11(15)18
    /h1,3,6,8-10,16-17H,2,4-5
    ,12H2,(H,19,20)(H,21,22)(
    H2,13,14,18)/t6-,8-,9-,10
    -/m1/s1;
    FBADRUOBFLBKJQ-PEBGCTIMSA-N    		 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@
    H](O2)CO[P@](=O)(O)O[P@@](=O)(CCN)O)O)O;
    NCC[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([C
    H](O)[CH]1O)N2C=CC(=NC2=O)N; NCC[P@](O)(
    =O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C
    @@H]1O)N2C=CC(=NC2=O)N; O=P(O)(OP(=O)(O)
    OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O)CCN; C1
    =CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=
    O)(CCN)O)O)O    		 5'-O-[(S)-{[(R)-(2-aminoethyl)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
    871
    0RD
    CHEMBL3431605
    ZINC000034948593    		 1 C24 H21 Cl N2 O6 S InChI=1S/C24H21ClN2O6S/c1
    -14-11-16(23(28)26-18-6-3
    -15(4-7-18)24(29)30)12-20
    -19(14)9-10-27(20)34(31,3
    2)22-13-17(25)5-8-21(22)3
    3-2/h3-8,11-13H,9-10H2,1-
    2H3,(H,26,28)(H,29,30);
    AFPOJEVGADOZQT-UHFFFAOYSA-N    		 Cc1cc(cc2c1CCN2S(=O)(=O)c3cc(ccc3OC)Cl)C
    (=O)Nc4ccc(cc4)C(=O)O; COc1ccc(Cl)cc1[S]
    (=O)(=O)N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(cc
    4)C(O)=O; O=C(O)c1ccc(cc1)NC(=O)c2cc(c3c
    (c2)N(CC3)S(=O)(=O)c4cc(Cl)ccc4OC)C    		 4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid
    872
    0RE
    ZINC000002539390    		 4 C6 H14 O2 InChI=1S/C6H14O2/c1-2-3-4
    -6(8)5-7/h6-8H,2-5H2,1H3/
    t6-/m0/s1;
    FHKSXSQHXQEMOK-LURJTMIESA-N    		 CCCCC(CO)O; CCCC[C@@H](CO)O; CCCC[CH](O)
    CO; CCCC[C@H](O)CO; OCC(O)CCCC    		 (2S)-hexane-1,2-diol
    873
    0RF
    CHEMBL2177390
    DB11743
    ZINC000068250459    		 1 C24 H32 Cl N5 O2 InChI=1S/C24H32ClN5O2/c1-
    15(2)26-13-19(17-4-6-18(2
    5)7-5-17)24(32)30-10-8-29
    (9-11-30)23-21-16(3)12-20
    (31)22(21)27-14-28-23/h4-
    7,14-16,19-20,26,31H,8-13
    H2,1-3H3/t16-,19-,20-/m1/
    s1;
    GRZXWCHAXNAUHY-NSISKUIASA-N    		 O=C(N3CCN(c1ncnc2c1C(C)CC2O)CC3)C(c4ccc(
    Cl)cc4)CNC(C)C; CC1CC(c2c1c(ncn2)N3CCN(C
    C3)C(=O)C(CNC(C)C)c4ccc(cc4)Cl)O; C[C@@H
    ]1C[C@H](c2c1c(ncn2)N3CCN(CC3)C(=O)[C@H]
    (CNC(C)C)c4ccc(cc4)Cl)O; CC(C)NC[C@@H](C
    (=O)N1CCN(CC1)c2ncnc3[C@H](O)C[C@@H](C)c
    23)c4ccc(Cl)cc4; CC(C)NC[CH](C(=O)N1CCN(
    CC1)c2ncnc3[CH](O)C[CH](C)c23)c4ccc(Cl)c
    c4    		 (2S)-2-(4-chlorophenyl)-1-{4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl}-3-(propan-2-ylamino)propan-1-one
    874
    0RI
    CHEMBL5189739
    DB15982    		 1 C30 H26 F4 N6 O InChI=1S/C30H26F4N6O/c31-
    24-10-9-22(28(37-17-18-7-
    8-18)21-5-1-3-19(11-21)15
    -35)13-25(24)38-29(41)26-
    14-27(30(32,33)34)39-40(2
    6)23-6-2-4-20(12-23)16-36
    /h1-6,9-14,18,28,37H,7-8,
    16-17,36H2,(H,38,41)/t28-
    /m1/s1;
    UXNXMBYCBRBRFD-MUUNZHRXSA-N    		 NCc1cccc(c1)n2nc(cc2C(=O)Nc3cc(ccc3F)[C@
    H](NCC4CC4)c5cccc(c5)C#N)C(F)(F)F; N#Cc1
    cccc(c1)C(NCC1CC1)c1cc(NC(=O)c2cc(nn2c2c
    ccc(CN)c2)C(F)(F)F)c(F)cc1; c1cc(cc(c1)n
    2c(cc(n2)C(F)(F)F)C(=O)Nc3cc(ccc3F)[C@@H
    ](c4cccc(c4)C#N)NCC5CC5)CN; NCc1cccc(c1)
    n2nc(cc2C(=O)Nc3cc(ccc3F)[CH](NCC4CC4)c5
    cccc(c5)C#N)C(F)(F)F; c1cc(cc(c1)n2c(cc(
    n2)C(F)(F)F)C(=O)Nc3cc(ccc3F)C(c4cccc(c4
    )C#N)NCC5CC5)CN    		 Orladeyo;
    1-[3-(aminomethyl)phenyl]-N-(5-{(R)-[3-(aminomethyl)phenyl][(cyclopropylmethyl)amino]methyl}-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
    875
    0RJ    		 1 C4 H8 N2 O3 InChI=1S/C4H8N2O3/c5-3(4(
    8)9)1-6-2-7/h2-3H,1,5H2,(
    H,6,7)(H,8,9)/t3-/m0/s1;
    VJGQHMAKHZCYRV-VKHMYHEASA-N    		 C(C(C(=O)O)N)NC=O; N[C@@H](CNC=O)C(O)=O;
    O=CNCC(N)C(=O)O; C([C@@H](C(=O)O)N)NC=O
    ; N[CH](CNC=O)C(O)=O    		 3-(formylamino)-L-alanine
    876
    0RK
    CHEMBL3431606
    ZINC000059716194    		 1 C24 H20 Cl2 N2 O6 S InChI=1S/C24H20Cl2N2O6S/c
    1-13-9-14(23(29)27-16-4-5
    -18(24(30)31)19(26)12-16)
    10-20-17(13)7-8-28(20)35(
    32,33)22-11-15(25)3-6-21(
    22)34-2/h3-6,9-12H,7-8H2,
    1-2H3,(H,27,29)(H,30,31);
    ORSDIQTZRNGVQZ-UHFFFAOYSA-N    		 O=C(O)c1ccc(cc1Cl)NC(=O)c2cc(c3c(c2)N(CC
    3)S(=O)(=O)c4cc(Cl)ccc4OC)C; Cc1cc(cc2c1
    CCN2S(=O)(=O)c3cc(ccc3OC)Cl)C(=O)Nc4ccc(
    c(c4)Cl)C(=O)O; COc1ccc(Cl)cc1[S](=O)(=O
    )N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(C(O)=O)c(
    Cl)c4    		 2-chloro-4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid
    877
    0RM
    ZINC000095921041    		 4 C17 H22 N2 O7 S InChI=1S/C17H22N2O7S/c1-1
    7(2)12(16(23)24)19-14(27-
    17)11(15(21)22)18-13(20)1
    0-8(25-3)6-5-7-9(10)26-4/
    h5-7,11-12,14,19H,1-4H3,(
    H,18,20)(H,21,22)(H,23,24
    )/t11-,12-,14+/m0/s1;
    JTBCYLJHKDNILB-SGMGOOAPSA-N    		 O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)c2c(
    OC)cccc2OC; CC1(C(NC(S1)C(C(=O)O)NC(=O)c
    2c(cccc2OC)OC)C(=O)O)C; CC1([C@@H](N[C@H
    ](S1)[C@@H](C(=O)O)NC(=O)c2c(cccc2OC)OC)
    C(=O)O)C; COc1cccc(OC)c1C(=O)N[CH]([CH]2
    N[CH](C(O)=O)C(C)(C)S2)C(O)=O; COc1cccc(
    OC)c1C(=O)N[C@@H]([C@@H]2N[C@@H](C(O)=O)
    C(C)(C)S2)C(O)=O    		 (2R,4S)-2-{(R)-carboxy[(2,6-dimethoxybenzoyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
    METHICILLIN, hydroxylated form
    878
    0RN
    CHEMBL403
    DB09324
    ZINC000000897244    		 6 C8 H11 N O5 S InChI=1S/C8H11NO5S/c1-8(2
    )6(7(11)12)9-4(10)3-5(9)1
    5(8,13)14/h5-6H,3H2,1-2H3
    ,(H,11,12)/t5-,6+/m1/s1;
    FKENQMMABCRJMK-RITPCOANSA-N    		 CC1(C)[C@@H](N2[C@@H](CC2=O)[S]1(=O)=O)C
    (O)=O; CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)C
    ; CC1(C)[CH](N2[CH](CC2=O)[S]1(=O)=O)C(O
    )=O; CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C
    (=O)O)C; O=S2(=O)C(C(N1C(=O)CC12)C(=O)O)
    (C)C    		 SULBACTAM;
    (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide
    879
    0RO
    CHEMBL3586089
    ZINC000091302201    		 1 C18 H25 N5 S2 InChI=1S/C18H25N5S2/c1-4-
    5-13-10-14-15(20-12-21-16
    (14)24-13)22-6-8-23(9-7-2
    2)17-19-11-18(2,3)25-17/h
    10,12H,4-9,11H2,1-3H3;
    SRQYLNYQAPCPIR-UHFFFAOYSA-N    		 CCCc1sc2ncnc(N3CCN(CC3)C4=NCC(C)(C)S4)c2
    c1; N1=C(SC(C)(C)C1)N4CCN(c3ncnc2sc(cc23
    )CCC)CC4; CCCc1cc2c(ncnc2s1)N3CCN(CC3)C4
    =NCC(S4)(C)C    		 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine
    880
    0RP
    CHEMBL479527
    DB06281
    ZINC000008214714    		 1 C26 H25 F9 N2 O4 InChI=1S/C26H25F9N2O4/c1-
    4-18-12-21(19-11-15(24(27
    ,28)29)6-7-20(19)37(18)23
    (39)41-5-2)36(22(38)40-3)
    13-14-8-16(25(30,31)32)10
    -17(9-14)26(33,34)35/h6-1
    1,18,21H,4-5,12-13H2,1-3H
    3/t18-,21+/m1/s1;
    CMSGWTNRGKRWGS-NQIIRXRSSA-N    		 CC[C@@H]1C[C@@H](c2cc(ccc2N1C(=O)OCC)C(F
    )(F)F)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(
    =O)OC; CCOC(=O)N1[CH](CC)C[CH](N(Cc2cc(c
    c(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c3cc(ccc1
    3)C(F)(F)F; CCOC(=O)N1[C@H](CC)C[C@H](N(
    Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c3
    cc(ccc13)C(F)(F)F; FC(F)(F)c1cc(cc(c1)C(
    F)(F)F)CN(C(=O)OC)C3c2c(ccc(c2)C(F)(F)F)
    N(C(=O)OCC)C(C3)CC; CCC1CC(c2cc(ccc2N1C(
    =O)OCC)C(F)(F)F)N(Cc3cc(cc(c3)C(F)(F)F)C
    (F)(F)F)C(=O)OC    		 ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H )-carboxylate;
    Torcetrapib
    881
    0RQ
    ZINC000085548400    		 2 C24 H40 N7 O17 P3 InChI=1S/C24H40N7O17P3/c1
    -13(32)5-4-7-26-15(33)6-8
    -27-22(36)19(35)24(2,3)10
    -45-51(42,43)48-50(40,41)
    44-9-14-18(47-49(37,38)39
    )17(34)23(46-14)31-12-30-
    16-20(25)28-11-29-21(16)3
    1/h11-12,14,17-19,23,34-3
    5H,4-10H2,1-3H3,(H,26,33)
    (H,27,36)(H,40,41)(H,42,4
    3)(H2,25,28,29)(H2,37,38,
    39)/t14-,17-,18-,19+,23-/
    m1/s1;
    ZYXBXYCDXPIBJY-NDZSKPAWSA-N    		 O=C(C)CCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O
    )(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O
    )C3OP(=O)(O)O; CC(=O)CCCNC(=O)CCNC(=O)[C
    @@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1
    [C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
    P(=O)(O)O)O; CC(=O)CCCNC(=O)CCNC(=O)[C@H
    ](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H
    ]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2c
    nc3c(N)ncnc23; CC(=O)CCCNC(=O)CCNC(=O)[C
    H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH
    ]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c
    (N)ncnc23; CC(=O)CCCNC(=O)CCNC(=O)C(C(C)
    (C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc
    3c2ncnc3N)O)OP(=O)(O)O)O    		 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(4-oxidanylidenepentylamino)propyl]amino]butyl] hydrogen phosphate;
    dethiaacetyl-coenzyme A
    882
    0RR
    CHEMBL4288328
    ZINC000098207857    		 1 C21 H13 Cl3 N2 O4 S2 InChI=1S/C21H13Cl3N2O4S2/
    c22-10-4-5-15-11(8-10)17(
    18-20(30)25(21(31)32-18)7
    -6-16(27)28)19(29)26(15)9
    -12-13(23)2-1-3-14(12)24/
    h1-5,8H,6-7,9H2,(H,27,28)
    /b18-17-;
    YESAJFJEXWEXAO-ZCXUNETKSA-N    		 OC(=O)CCN1C(=S)SC(C1=O)=C2C(=O)N(Cc3c(Cl
    )cccc3Cl)c4ccc(Cl)cc24; OC(=O)CCN1C(=S)S
    C(\C1=O)=C2/C(=O)N(Cc3c(Cl)cccc3Cl)c4ccc
    (Cl)cc24; S=C1S/C(C(=O)N1CCC(=O)O)=C3/c2
    cc(Cl)ccc2N(C3=O)Cc4c(Cl)cccc4Cl; c1cc(c
    (c(c1)Cl)CN2c3ccc(cc3C(=C4C(=O)N(C(=S)S4
    )CCC(=O)O)C2=O)Cl)Cl; c1cc(c(c(c1)Cl)CN2
    c3ccc(cc3/C(=C/4\C(=O)N(C(=S)S4)CCC(=O)O
    )/C2=O)Cl)Cl    		 3-{(5Z)-5-[5-chloro-1-(2,6-dichlorobenzyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}propanoic acid
    883
    0RS
    CHEMBL2089064
    ZINC000084672344    		 1 C28 H27 N7 O InChI=1S/C28H27N7O/c1-34(
    2)20-10-13-35(14-11-20)25
    -8-7-23-27(32-25)33-28(31
    -23)26(36)18-9-12-30-24(1
    5-18)22-17-29-16-19-5-3-4
    -6-21(19)22/h3-9,12,15-17
    ,20H,10-11,13-14H2,1-2H3,
    (H,31,32,33);
    VSHURSPEQITHNX-UHFFFAOYSA-N    		 CN(C)C1CCN(CC1)c2ccc3[nH]c(nc3n2)C(=O)c4
    ccnc(c4)c5cncc6ccccc56; O=C(c3ccnc(c2c1c
    cccc1cnc2)c3)c5nc4nc(ccc4n5)N6CCC(N(C)C)
    CC6; CN(C)C1CCN(CC1)c2ccc3c(n2)nc([nH]3)
    C(=O)c4ccnc(c4)c5cncc6c5cccc6    		 {5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone
    884
    0RT
    CHEMBL3586090
    ZINC000095836985    		 1 C17 H20 F3 N5 S2 InChI=1S/C17H20F3N5S2/c1-
    16(2)9-21-15(27-16)25-5-3
    -24(4-6-25)13-12-7-11(8-1
    7(18,19)20)26-14(12)23-10
    -22-13/h7,10H,3-6,8-9H2,1
    -2H3;
    SFDROHXKTATJBI-UHFFFAOYSA-N    		 CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(
    F)(F)F)C; CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc
    4sc(CC(F)(F)F)cc34; FC(F)(F)Cc1sc2ncnc(c
    2c1)N4CCN(C3=NCC(S3)(C)C)CC4    		 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
    885
    0RU
    CHEMBL5187963
    ZINC000008069869    		 3 C14 H12 N4 O S InChI=1S/C14H12N4OS/c1-9-
    4-2-5-10-12(9)17-11(18-13
    (10)19)8-20-14-15-6-3-7-1
    6-14/h2-7H,8H2,1H3,(H,17,
    18,19);
    ANAUZAZPUGQDNM-UHFFFAOYSA-N    		 O=C2N=C(Nc1c(cccc12)C)CSc3ncccn3; Cc1ccc
    c2c1NC(=NC2=O)CSc3ncccn3; Cc1cccc2C(=O)N
    =C(CSc3ncccn3)Nc12    		 8-methyl-2-[(pyrimidin-2-ylsulfanyl)methyl]quinazolin-4(1H)-one
    886
    0RV
    ZINC000095921049    		 6 C17 H25 N3 O6 S InChI=1S/C17H25N3O6S/c1-7
    -12(11(8(2)21)16(23)24)19
    -13(17(25)26)14(7)27-9-5-
    10(18-6-9)15(22)20(3)4/h8
    -12,18,21H,5-6H2,1-4H3,(H
    ,23,24)(H,25,26)/t8-,9+,1
    0+,11-,12-/m1/s1;
    AGLQJULLKPLWOW-YBXAARCKSA-N    		 C[CH](O)[CH]([CH]1N=C(C(O)=O)C(=C1C)S[CH
    ]2CN[CH](C2)C(=O)N(C)C)C(O)=O; CC1=C(C(=
    NC1C(C(C)O)C(=O)O)C(=O)O)SC2CC(NC2)C(=O)
    N(C)C; O=C(O)C(C(O)C)C2N=C(C(SC1CC(C(=O)
    N(C)C)NC1)=C2C)C(=O)O; C[C@@H](O)[C@H]([
    C@@H]1N=C(C(O)=O)C(=C1C)S[C@@H]2CN[C@@H]
    (C2)C(=O)N(C)C)C(O)=O; CC1=C(C(=N[C@H]1[
    C@@H]([C@@H](C)O)C(=O)O)C(=O)O)S[C@H]2C[
    C@H](NC2)C(=O)N(C)C    		 (2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-2H-pyrro le-5-carboxylic acid;
    Meropenem, hydroxylated form
    887
    0RW
    CHEMBL1762732
    ZINC000000337341    		 1 C8 H8 N2 InChI=1S/C8H8N2/c1-6-7-4-
    2-3-5-8(7)10-9-6/h2-5H,1H
    3,(H,9,10);
    FWOPJXVQGMZKEP-UHFFFAOYSA-N    		 Cc1[nH]nc2ccccc12; Cc1c2ccccc2n[nH]1; n1
    c2ccccc2c(n1)C    		 3-methyl-2H-indazole
    888
    0RX
    CHEMBL3930928
    ZINC000095920771    		 1 C21 H20 N4 O3 InChI=1S/C21H20N4O3/c26-2
    1(16-5-10-23-20(15-16)25-
    11-13-27-14-12-25)24-17-1
    -3-18(4-2-17)28-19-6-8-22
    -9-7-19/h1-10,15H,11-14H2
    ,(H,24,26);
    DLOAYIHJIDPKJJ-UHFFFAOYSA-N    		 O=C(Nc1ccc(Oc2ccncc2)cc1)c3ccnc(c3)N4CCO
    CC4; O=C(Nc2ccc(Oc1ccncc1)cc2)c3cc(ncc3)
    N4CCOCC4; c1cc(ccc1NC(=O)c2ccnc(c2)N3CCO
    CC3)Oc4ccncc4    		 2-(morpholin-4-yl)-N-[4-(pyridin-4-yloxy)phenyl]pyridine-4-carboxamide
    889
    0RY
    CHEMBL2179989
    ZINC000033286715    		 5 C11 H10 N2 O4 InChI=1S/C11H10N2O4/c12-1
    1(17)7-2-1-3-8(6-7)13-9(1
    4)4-5-10(15)16/h1-6H,(H2,
    12,17)(H,13,14)(H,15,16)/
    b5-4-;
    GNFSYBNDPOBXLJ-PLNGDYQASA-N    		 NC(=O)c1cccc(NC(=O)\C=C/C(O)=O)c1; O=C(N
    c1cc(ccc1)C(=O)N)/C=C\C(=O)O; c1cc(cc(c1
    )NC(=O)/C=C\C(=O)O)C(=O)N; NC(=O)c1cccc(
    NC(=O)C=CC(O)=O)c1; c1cc(cc(c1)NC(=O)C=C
    C(=O)O)C(=O)N    		 (2Z)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid
    890
    0RZ
    CHEMBL2179988
    ZINC000000116510    		 2 C11 H10 N2 O4 InChI=1S/C11H10N2O4/c12-1
    1(17)7-2-1-3-8(6-7)13-9(1
    4)4-5-10(15)16/h1-6H,(H2,
    12,17)(H,13,14)(H,15,16)/
    b5-4+;
    GNFSYBNDPOBXLJ-SNAWJCMRSA-N    		 NC(=O)c1cccc(NC(=O)/C=C/C(O)=O)c1; O=C(N
    c1cc(ccc1)C(=O)N)\C=C\C(=O)O; NC(=O)c1cc
    cc(NC(=O)C=CC(O)=O)c1; c1cc(cc(c1)NC(=O)
    C=CC(=O)O)C(=O)N; c1cc(cc(c1)NC(=O)/C=C/
    C(=O)O)C(=O)N    		 (2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid
    891
    0S0
    CHEMBL4296952
    ZINC000100366956    		 1 C11 H10 N4 O4 S InChI=1S/C11H10N4O4S/c12-
    20(18,19)8-3-1-7(2-4-8)14
    -15-9-5-6-10(16)13-11(9)1
    7/h1-6H,(H2,12,18,19)(H2,
    13,16,17)/b15-14+;
    NVVKOBSVOCFOEN-CCEZHUSRSA-N    		 c1cc(ccc1/N=N/C2=CC=C(NC2=O)O)S(=O)(=O)N
    ; N[S](=O)(=O)c1ccc(cc1)N=NC2=CC=C(O)NC2
    =O; O=C2C(/N=N/c1ccc(cc1)S(=O)(=O)N)=CC=
    C(O)N2; c1cc(ccc1N=NC2=CC=C(NC2=O)O)S(=O
    )(=O)N    		 4-[(E)-(6-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)diazenyl]benzenesulfonamide
    892
    0S1
    ZINC000098207858    		 1 C14 H19 N O3 S InChI=1S/C14H19NO3S/c1-3-
    4-11-9-13(16)14(11)15-19(
    17,18)12-7-5-10(2)6-8-12/
    h3,5-8,11,13-16H,1,4,9H2,
    2H3/t11-,13-,14+/m0/s1;
    KFIWUGSQQLTLIY-FPMFFAJLSA-N    		 Cc1ccc(cc1)S(=O)(=O)NC2C(CC2O)CC=C; O=S(
    =O)(NC1C(C\C=C)CC1O)c2ccc(cc2)C; Cc1ccc(
    cc1)[S](=O)(=O)N[CH]2[CH](O)C[CH]2CC=C;
    Cc1ccc(cc1)[S](=O)(=O)N[C@H]2[C@@H](O)C[
    C@@H]2CC=C; Cc1ccc(cc1)S(=O)(=O)N[C@@H]2
    [C@H](C[C@@H]2O)CC=C    		 N-((1R,2S)-2-allyl-4-oxocyclobutyl)-4-methylbenzenesulfonamide, bound form
    893
    0S2
    CHEMBL2041669    		 2 C22 H31 N O3 S InChI=1S/C22H31NO3S/c1-14
    (2)23(20(24)16-9-7-15(3)8
    -10-16)18-13-17(11-12-22(
    4,5)6)27-19(18)21(25)26/h
    13-16H,7-10H2,1-6H3,(H,25
    ,26)/t15-,16-;
    QZGDCCMKSRXDDS-WKILWMFISA-N    		 CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2cc(sc2C(
    O)=O)C#CC(C)(C)C; CC(C)N(C(=O)[C@@H]1CC[
    C@@H](C)CC1)c2cc(sc2C(O)=O)C#CC(C)(C)C;
    CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)
    (C)C)C(C)C; O=C(N(c1cc(C#CC(C)(C)C)sc1C(
    =O)O)C(C)C)C2CCC(C)CC2    		 5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid
    894
    0S3
    CHEMBL2041670    		 2 C21 H30 N2 O3 S InChI=1S/C21H30N2O3S/c1-1
    4-7-9-15(10-8-14)19(24)23
    (22(5)6)17-13-16(11-12-21
    (2,3)4)27-18(17)20(25)26/
    h13-15H,7-10H2,1-6H3,(H,2
    5,26)/t14-,15-;
    LATMUSXHHVOIII-SHTZXODSSA-N    		 C[C@H]1CC[C@@H](CC1)C(=O)N(N(C)C)c2cc(sc
    2C(O)=O)C#CC(C)(C)C; O=C(N(N(C)C)c1cc(C#
    CC(C)(C)C)sc1C(=O)O)C2CCC(C)CC2; CC1CCC(
    CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)(C)C)N(
    C)C; C[CH]1CC[CH](CC1)C(=O)N(N(C)C)c2cc(
    sc2C(O)=O)C#CC(C)(C)C    		 5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid
    895
    0S4
    CHEMBL3943758
    ZINC000095921184    		 1 C27 H39 N O5 InChI=1S/C27H39NO5/c1-8-2
    7(9-2,21-11-13-23(19(4)15
    -21)33-17-25(30)28-31)20-
    10-12-22(18(3)14-20)32-16
    -24(29)26(5,6)7/h10-15,24
    ,29,31H,8-9,16-17H2,1-7H3
    ,(H,28,30)/t24-/m0/s1;
    HLEDBIQBAUIWNJ-DEOSSOPVSA-N    		 CCC(CC)(c1ccc(OC[CH](O)C(C)(C)C)c(C)c1)c
    2ccc(OCC(=O)NO)c(C)c2; CCC(CC)(c1ccc(c(c
    1)C)OCC(C(C)(C)C)O)c2ccc(c(c2)C)OCC(=O)N
    O; O=C(NO)COc1ccc(cc1C)C(c2ccc(OCC(O)C(C
    )(C)C)c(c2)C)(CC)CC; CCC(CC)(c1ccc(c(c1)
    C)OC[C@@H](C(C)(C)C)O)c2ccc(c(c2)C)OCC(=
    O)NO; CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c
    (C)c1)c2ccc(OCC(=O)NO)c(C)c2    		 N-hydroxy-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetamide
    896
    0S5
    CHEMBL2032119
    ZINC000034873861    		 1 C22 H29 N3 O5 InChI=1S/C22H29N3O5/c26-1
    5-24(30)14-18(13-16-7-4-5
    -8-16)22(29)25-12-6-11-19
    (25)21(28)23-20(27)17-9-2
    -1-3-10-17/h1-3,9-10,15-1
    6,18-19,30H,4-8,11-14H2,(
    H,23,27,28)/t18-,19+/m1/s
    1;
    JPSWIPZHYDYDLN-MOPGFXCFSA-N    		 O=C(NC(=O)c1ccccc1)C3N(C(=O)C(CC2CCCC2)C
    N(O)C=O)CCC3; c1ccc(cc1)C(=O)NC(=O)[C@@H
    ]2CCCN2C(=O)[C@H](CC3CCCC3)CN(C=O)O; ON(
    C[CH](CC1CCCC1)C(=O)N2CCC[CH]2C(=O)NC(=O
    )c3ccccc3)C=O; c1ccc(cc1)C(=O)NC(=O)C2CC
    CN2C(=O)C(CC3CCCC3)CN(C=O)O; ON(C[C@@H](
    CC1CCCC1)C(=O)N2CCC[C@H]2C(=O)NC(=O)c3cc
    ccc3)C=O    		 N-benzoyl-1-[(2R)-3-cyclopentyl-2-{[formyl(hydroxy)amino]methyl}propanoyl]-L-prolinamide
    897
    0S6
    CHEMBL3769755
    ZINC000095921068    		 6 C20 H19 Cl N4 O2 S InChI=1S/C20H19ClN4O2S/c1
    -10-11(2)28-20-17(10)18(1
    3-5-7-14(21)8-6-13)22-15(
    9-16(26)27-4)19-24-23-12(
    3)25(19)20/h5-8,15H,9H2,1
    -4H3/t15-/m0/s1;
    GGRCIHACOIMRKY-HNNXBMFYSA-N    		 Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)OC)c4
    ccc(cc4)Cl)C; COC(=O)C[C@@H]1N=C(c2ccc(C
    l)cc2)c3c(C)c(C)sc3n4c(C)nnc14; COC(=O)C
    [CH]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C
    )nnc14; O=C(OC)CC3N=C(c1ccc(Cl)cc1)c4c(c
    (sc4n2c(nnc23)C)C)C; Cc1c(sc-2c1C(=N[C@H
    ](c3n2c(nn3)C)CC(=O)OC)c4ccc(cc4)Cl)C    		 methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
    898
    0S7
    CHEMBL2088089
    ZINC000084740048    		 2 C15 H16 Br N7 InChI=1S/C15H16BrN7/c1-10
    -7-13(23-22-10)20-14-12(1
    6)9-19-15(21-14)18-6-4-11
    -3-2-5-17-8-11/h2-3,5,7-9
    H,4,6H2,1H3,(H3,18,19,20,
    21,22,23);
    UOHJGIQDKUHCQV-UHFFFAOYSA-N    		 Brc1c(nc(nc1)NCCc2cccnc2)Nc3cc(nn3)C; Cc
    1cc([nH]n1)Nc2nc(NCCc3cccnc3)ncc2Br; Cc1
    cc([nH]n1)Nc2c(cnc(n2)NCCc3cccnc3)Br    		 5-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridin-3-yl)ethyl]pyrimidine-2,4-diamine
    899
    0S8
    CHEMBL2088093
    ZINC000084731069    		 2 C16 H20 Br N7 O2 InChI=1S/C16H20BrN7O2/c1-
    10-6-12(26-24-10)8-18-16-
    19-9-13(17)15(21-16)20-14
    -7-11(22-23-14)4-3-5-25-2
    /h6-7,9H,3-5,8H2,1-2H3,(H
    3,18,19,20,21,22,23);
    GRMVXENVVBTWDY-UHFFFAOYSA-N    		 Cc1cc(on1)CNc2ncc(c(n2)Nc3cc(n[nH]3)CCCO
    C)Br; COCCCc1cc([nH]n1)Nc2nc(NCc3onc(C)c
    3)ncc2Br; Brc1c(nc(nc1)NCc2onc(c2)C)Nc3c
    c(nn3)CCCOC    		 5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
    900
    0S9
    CHEMBL2088095
    ZINC000084731782    		 2 C20 H20 Br N7 O InChI=1S/C20H20BrN7O/c1-1
    3-9-16(29-28-13)11-22-20-
    23-12-17(21)19(25-20)24-1
    8-10-15(26-27-18)8-7-14-5
    -3-2-4-6-14/h2-6,9-10,12H
    ,7-8,11H2,1H3,(H3,22,23,2
    4,25,26,27);
    BUSNTKOLFQPMBH-UHFFFAOYSA-N    		 Cc1cc(on1)CNc2ncc(c(n2)Nc3cc(n[nH]3)CCc4
    ccccc4)Br; Cc1cc(CNc2ncc(Br)c(Nc3[nH]nc(
    CCc4ccccc4)c3)n2)on1; Brc1c(nc(nc1)NCc2o
    nc(c2)C)Nc3cc(nn3)CCc4ccccc4    		 5-bromo-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[3-(2-phenylethyl)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine
    901
    0SA
    ZINC000098207859    		 2 C23 H44 O10 S InChI=1S/C23H44O10S/c1-2-
    3-4-5-6-7-8-9-10-11-34-23
    -20(30)18(28)21(15(13-25)
    32-23)33-22-19(29)17(27)1
    6(26)14(12-24)31-22/h14-3
    0H,2-13H2,1H3/t14-,15-,16
    -,17+,18-,19-,20-,21-,22-
    ,23+/m1/s1;
    SQISXDUZDUDUNY-GNKAUAAYSA-N    		 CCCCCCCCCCCSC1C(C(C(C(O1)CO)OC2C(C(C(C(O
    2)CO)O)O)O)O)O; CCCCCCCCCCCS[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; CCCCCCCCC
    CCS[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH
    ](O)[CH](O)[CH]2O)[CH](O)[CH]1O; CCCCCCC
    CCCCS[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; S(CCCCCCCCCCC)C2OC(C(OC1OC
    (CO)C(O)C(O)C1O)C(O)C2O)CO    		 undecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside
    902
    0SB
    CHEMBL2069346
    ZINC000084706169    		 1 C21 H20 F3 N5 InChI=1S/C21H20F3N5/c22-2
    1(23,24)16-7-8-26-20(14-1
    6)28-19-6-2-5-18(27-19)15
    -3-1-4-17(13-15)29-11-9-2
    5-10-12-29/h1-8,13-14,25H
    ,9-12H2,(H,26,27,28);
    FCPDILGNMHIWJE-UHFFFAOYSA-N    		 FC(F)(F)c1ccnc(Nc2cccc(n2)c3cccc(c3)N4CC
    NCC4)c1; FC(F)(F)c1cc(ncc1)Nc2nc(ccc2)c3
    cc(ccc3)N4CCNCC4; c1cc(cc(c1)N2CCNCC2)c3
    cccc(n3)Nc4cc(ccn4)C(F)(F)F    		 N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluoromethyl)pyridin-2-amine
    903
    0SC
    CHEMBL2152768
    ZINC000072316390    		 1 C28 H33 F N6 O2 InChI=1S/C28H33FN6O2/c1-2
    8(2,36)18-8-11-34(12-9-18
    )17-19-3-5-23-25(31-19)27
    (35-13-15-37-16-14-35)33-
    26(32-23)24-20-7-10-30-22
    (20)6-4-21(24)29/h3-7,10,
    18,30,36H,8-9,11-17H2,1-2
    H3;
    ONEJEIKQLAZPNN-UHFFFAOYSA-N    		 CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4c5
    cc[nH]c5ccc4F)N6CCOCC6)O; CC(C)(O)C1CCN(
    CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5c(F)ccc
    6[nH]ccc56; Fc6ccc1c(ccn1)c6c3nc(N2CCOCC
    2)c4nc(ccc4n3)CN5CCC(C(O)(C)C)CC5    		 2-(1-{[2-(5-fluoro-1H-indol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
    904
    0SD
    CHEMBL2152770
    ZINC000095577691    		 1 C27 H33 N7 O2 InChI=1S/C27H33N7O2/c1-27
    (2,35)18-8-10-33(11-9-18)
    17-19-6-7-23-24(29-19)26(
    34-12-14-36-15-13-34)31-2
    5(30-23)20-4-3-5-22-21(20
    )16-28-32-22/h3-7,16,18,3
    5H,8-15,17H2,1-2H3,(H,28,
    32);
    YEOXTSXBPMKEQR-UHFFFAOYSA-N    		 CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4cc
    cc5c4c[nH]n5)N6CCOCC6)O; CC(C)(O)C1CCN(C
    C1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5cccc6n[n
    H]cc56; n3c(nc1c(nc(cc1)CN2CCC(C(O)(C)C)
    CC2)c3N4CCOCC4)c6cccc5nncc56    		 2-(1-{[2-(2H-indazol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
    905
    0SE
    CHEMBL2152771
    ZINC000095574793    		 1 C24 H32 N8 O2 InChI=1S/C24H32N8O2/c1-24
    (2,33)17-5-7-31(8-6-17)15
    -18-3-4-19-20(28-18)22(32
    -9-11-34-12-10-32)30-21(2
    9-19)16-13-26-23(25)27-14
    -16/h3-4,13-14,17,33H,5-1
    2,15H2,1-2H3,(H2,25,26,27
    );
    SQGDUMWGWUGDIS-UHFFFAOYSA-N    		 CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4cn
    c(nc4)N)N5CCOCC5)O; CC(C)(O)C1CCN(CC1)Cc
    2ccc3nc(nc(N4CCOCC4)c3n2)c5cnc(N)nc5; n3
    c(nc1c(nc(cc1)CN2CCC(C(O)(C)C)CC2)c3N4CC
    OCC4)c5cnc(nc5)N    		 2-(1-{[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
    906
    0SF
    ZINC000098207860    		 1 C24 H21 Cl F7 N3 O3 InChI=1S/C24H21ClF7N3O3/c
    1-2-15-11-16(6-7-18(15)25
    )37-20-8-9-33-22(34-20)35
    (13-19(36)23(28,29)30)12-
    14-4-3-5-17(10-14)38-24(3
    1,32)21(26)27/h3-11,19,21
    ,36H,2,12-13H2,1H3/t19-/m
    1/s1;
    BTIIJGFMCVLCET-LJQANCHMSA-N    		 CCc1cc(ccc1Cl)Oc2ccnc(n2)N(Cc3cccc(c3)OC
    (C(F)F)(F)F)CC(C(F)(F)F)O; FC(F)C(F)(F)O
    c1cccc(c1)CN(c3nc(Oc2cc(c(Cl)cc2)CC)ccn3
    )CC(O)C(F)(F)F; CCc1cc(Oc2ccnc(n2)N(C[C@
    @H](O)C(F)(F)F)Cc3cccc(OC(F)(F)C(F)F)c3)
    ccc1Cl; CCc1cc(ccc1Cl)Oc2ccnc(n2)N(Cc3cc
    cc(c3)OC(C(F)F)(F)F)C[C@H](C(F)(F)F)O; C
    Cc1cc(Oc2ccnc(n2)N(C[CH](O)C(F)(F)F)Cc3c
    ccc(OC(F)(F)C(F)F)c3)ccc1Cl    		 (2R)-3-{[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl][3-(1,1,2,2-tetrafluoroethoxy)benzyl]amino}-1,1,1-trifluoropropan-2-ol
    907
    0SG
    ZINC000098207862    		 9 C36 H69 N O14 S2 InChI=1S/C36H69NO14S2/c1-
    3-5-7-9-11-13-14-15-16-18
    -19-21-23-25-30(38)29(37-
    32(39)26-24-22-20-17-12-1
    0-8-6-4-2)27-48-36-34(41)
    35(51-53(45,46)47)33(40)3
    1(50-36)28-49-52(42,43)44
    /h23,25,29-31,33-36,38,40
    -41H,3-22,24,26-28H2,1-2H
    3,(H,37,39)(H,42,43,44)(H
    ,45,46,47)/b25-23+/t29-,3
    0+,31+,33-,34+,35-,36+/m0
    /s1;
    JBJSVLZKWGLXMO-AZNTWQPMSA-N    		 CCCCCCCCCCCCCC=C[CH](O)[CH](CO[CH]1O[CH]
    (CO[S](O)(=O)=O)[CH](O)[CH](O[S](O)(=O)=
    O)[CH]1O)NC(=O)CCCCCCCCCCC; CCCCCCCCCCCC
    C\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[
    S](O)(=O)=O)[C@H](O)[C@H](O[S](O)(=O)=O)
    [C@H]1O)NC(=O)CCCCCCCCCCC; CCCCCCCCCCCCC
    C=C[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H
    ]([C@H](O1)COS(=O)(=O)O)O)OS(=O)(=O)O)O)
    NC(=O)CCCCCCCCCCC)O; CCCCCCCCCCCCCC=CC(C
    (COC1C(C(C(C(O1)COS(=O)(=O)O)O)OS(=O)(=O
    )O)O)NC(=O)CCCCCCCCCCC)O; O=S(=O)(O)OCC1
    OC(OCC(NC(=O)CCCCCCCCCCC)C(O)/C=C/CCCCCC
    CCCCCCC)C(O)C(OS(=O)(=O)O)C1O    		 N-{(2S,3R,4E)-1-[(3,6-di-O-sulfo-beta-D-galactopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide
    908
    0SH
    ZINC000096086625    		 1 C40 H79 N O9 InChI=1S/C40H79NO9/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-27-29-35(44)41-32(31-
    49-40-39(48)38(47)37(46)3
    4(30-42)50-40)36(45)33(43
    )28-26-24-22-20-18-16-14-
    12-10-8-6-4-2/h32-34,36-4
    0,42-43,45-48H,3-31H2,1-2
    H3,(H,41,44)/t32-,33+,34+
    ,36-,37-,38-,39+,40-/m0/s
    1;
    HRAAKPGXJOTHIU-WVLAUNTOSA-N    		 CCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](C
    O)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCC
    CCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)N[C@@H]
    (CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]
    1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC; CCCCC
    CCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)
    O)C(C(CCCCCCCCCCCCCC)O)O; CCCCCCCCCCCCCC
    CC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H
    ]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCC
    CCCCCCCC)O)O; O=C(NC(COC1OC(C(O)C(O)C1O)
    CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
    C    		 N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexadecanamide
    909
    0SI
    CHEMBL5076823    		 1 C18 H13 N O2 S InChI=1S/C18H13NO2S/c20-1
    7-14-7-6-13(21-11-12-4-2-
    1-3-5-12)10-16(14)15-8-9-
    22-18(15)19-17/h1-10H,11H
    2,(H,19,20);
    DQIYFADDZCXPMK-UHFFFAOYSA-N    		 O=C1Nc2sccc2c3cc(OCc4ccccc4)ccc13; c1ccc
    (cc1)COc2ccc3c(c2)-c4ccsc4NC3=O    		 8-phenylmethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
    910
    0SJ    		 3 C18 H17 Cl N2 O2 InChI=1S/C18H17ClN2O2/c19
    -15-6-4-13(5-7-15)18(23)2
    0-9-12-8-14(11-20)16-2-1-
    3-17(22)21(16)10-12/h1-7,
    12,14H,8-11H2/t12-,14+/m0
    /s1;
    AXGNYHMYSWJJSC-GXTWGEPZSA-N    		 c1cc(ccc1C(=O)N2C[C@@H]3C[C@H](C2)C4=CC=
    CC(=O)N4C3)Cl; c1cc(ccc1C(=O)N2CC3CC(C2)
    C4=CC=CC(=O)N4C3)Cl; Clc1ccc(cc1)C(=O)N2
    C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3; Clc1
    ccc(cc1)C(=O)N4CC3CN2C(=O)C=CC=C2C(C3)C4
    ; Clc1ccc(cc1)C(=O)N2C[CH]3C[CH](C2)C4=C
    C=CC(=O)N4C3    		 (1R,5S)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
    911
    0SK
    ZINC000095920593    		 3 C17 H18 F3 N3 O4 S InChI=1S/C17H18F3N3O4S/c1
    -9-8-26-16(27-9)2-4-23(5-
    3-16)15-21-14(24)11-6-10(
    17(18,19)20)7-12(22-25)13
    (11)28-15/h6-7,9,22,25H,2
    -5,8H2,1H3/t9-/m0/s1;
    WTTODOLGMIMGNK-VIFPVBQESA-N    		 C[C@H]1COC2(CCN(CC2)C3=NC(=O)c4cc(cc(NO)
    c4S3)C(F)(F)F)O1; C[C@H]1COC2(O1)CCN(CC2
    )C3=NC(=O)c4cc(cc(c4S3)NO)C(F)(F)F; FC(F
    )(F)c2cc(c1SC(=NC(=O)c1c2)N4CCC3(OCC(O3)
    C)CC4)NO; C[CH]1COC2(CCN(CC2)C3=NC(=O)c4
    cc(cc(NO)c4S3)C(F)(F)F)O1; CC1COC2(O1)CC
    N(CC2)C3=NC(=O)c4cc(cc(c4S3)NO)C(F)(F)F    		 8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one
    912
    0SL
    CHEMBL2172078
    ZINC000003886873    		 1 C16 H17 N O4 S InChI=1S/C16H17NO4S/c18-1
    6(19)14-6-3-9-17(11-14)22
    (20,21)15-8-7-12-4-1-2-5-
    13(12)10-15/h1-2,4-5,7-8,
    10,14H,3,6,9,11H2,(H,18,1
    9)/t14-/m1/s1;
    KTQWWYGLWQVHDM-CQSZACIVSA-N    		 OC(=O)[CH]1CCCN(C1)[S](=O)(=O)c2ccc3cccc
    c3c2; OC(=O)[C@@H]1CCCN(C1)[S](=O)(=O)c2
    ccc3ccccc3c2; c1ccc2cc(ccc2c1)S(=O)(=O)N
    3CCCC(C3)C(=O)O; c1ccc2cc(ccc2c1)S(=O)(=
    O)N3CCC[C@H](C3)C(=O)O; O=S(=O)(c2cc1ccc
    cc1cc2)N3CCCC(C(=O)O)C3    		 (3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid
    913
    0SM
    ZINC000098207863    		 7 C27 H58 N2 O6 P InChI=1S/C27H57N2O6P/c1-6
    -7-8-9-10-11-12-13-14-15-
    16-17-18-19-20-21-27(31)2
    8-26(25(2)30)24-35-36(32,
    33)34-23-22-29(3,4)5/h25-
    26,30H,6-24H2,1-5H3,(H-,2
    8,31,32,33)/p+1/t25-,26-/
    m0/s1;
    HJYAGZCWSLDECN-UIOOFZCWSA-O    		 CCCCCCCCCCCCCCCCCC(=O)N[CH](CO[P](O)(=O)
    OCC[N+](C)(C)C)[CH](C)O; CCCCCCCCCCCCCCC
    CCC(=O)N[C@@H](CO[P](O)(=O)OCC[N+](C)(C)
    C)[C@H](C)O; CCCCCCCCCCCCCCCCCC(=O)NC(CO
    P(=O)(O)OCC[N+](C)(C)C)C(C)O; O=P(OCC(NC
    (=O)CCCCCCCCCCCCCCCCC)C(O)C)(OCC[N+](C)(
    C)C)O; CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP
    (=O)(O)OCC[N+](C)(C)C)[C@H](C)O    		 TRIMETHYL-[2-[[(2S,3S)-2-(OCTADECANOYLAMINO)-3-OXIDANYL-BUTOXY]-OXIDANYL-PHOSPHORYL]OXYETHYL]AZANIUM;
    N-OCTADECANOYL-D-ERYTHRO-SPHINGOSYLPHOSPHORYLCHOLINE
    914
    0SN    		 0 C25 H27 N3 O6 S InChI=1S/C25H27N3O6S/c1-1
    5-27-20-10-9-18(14-21(20)
    35-15)28-23(30)11-12-26-2
    2(29)4-2-3-16-5-7-17(8-6-
    16)13-19(24(31)32)25(33)3
    4/h5-10,14,19H,2-4,11-13H
    2,1H3,(H,26,29)(H,28,30)(
    H,31,32)(H,33,34);
    SGFJAJFBGVAOFW-UHFFFAOYSA-N    		 Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)CCCc3ccc(c
    c3)CC(C(=O)O)C(=O)O; O=C(O)C(C(=O)O)Cc1c
    cc(cc1)CCCC(=O)NCCC(=O)Nc2ccc3nc(sc3c2)C
    ; Cc1sc2cc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(O
    )=O)C(O)=O)cc3)ccc2n1    		 {4-[4-({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXOPROPYL}AMINO)-4-OXOBUTYL]BENZYL}PROPANEDIOIC ACID
    915
    0SO
    CHEMBL4649097
    ZINC000095921132    		 1 C23 H35 N5 O3 InChI=1S/C23H35N5O3/c1-16
    -9-11-17(12-10-16)28-19(1
    5-18(27-28)22(2,3)4)26-20
    (29)24-13-8-14-25-21(30)3
    1-23(5,6)7/h9-12,15H,8,13
    -14H2,1-7H3,(H,25,30)(H2,
    24,26,29);
    NTCPUSCJDOSUEX-UHFFFAOYSA-N    		 O=C(OC(C)(C)C)NCCCNC(=O)Nc2cc(nn2c1ccc(c
    c1)C)C(C)(C)C; Cc1ccc(cc1)n2c(cc(n2)C(C)
    (C)C)NC(=O)NCCCNC(=O)OC(C)(C)C; Cc1ccc(c
    c1)n2nc(cc2NC(=O)NCCCNC(=O)OC(C)(C)C)C(C
    )(C)C    		 tert-butyl [3-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)propyl]carbamate
    916
    0SP    		 0 C16 H26 N5 O6 P S2 InChI=1/C16H26N5O6PS2/c1-
    2-5-29-30-6-3-4-17-15-14-
    16(19-9-18-15)21(10-20-14
    )13-7-11(22)12(27-13)8-26
    -28(23,24)25/h9-13,22H,2-
    8H2,1H3,(H,17,18,19)(H2,2
    3,24,25)/t11-,12+,13+/m0/
    s1/f/h17,23-24H;
    NGHHQXIMUJEXSI-ZHKZWPBFDM    		 O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NCCCSSCCC
    )CC3O; CCCSSCCCNc1ncnc2n(cnc12)[CH]3C[CH
    ](O)[CH](CO[P](O)(O)=O)O3; CCCSSCCCNc1c2
    c(ncn1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O; CC
    CSSCCCNc1c2c(ncn1)n(cn2)[C@H]3C[C@@H]([C
    @H](O3)COP(=O)(O)O)O; CCCSSCCCNc1ncnc2n(
    cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=
    O)O3    		 2'-deoxy-N-[3-(propyldisulfanyl)propyl]adenosine 5'-(dihydrogen phosphate)
    917
    0SQ
    CHEMBL5279965
    ZINC000095921128    		 2 C15 H20 N4 O InChI=1S/C15H20N4O/c1-10-
    5-7-11(8-6-10)19-13(17-14
    (16)20)9-12(18-19)15(2,3)
    4/h5-9H,1-4H3,(H3,16,17,2
    0);
    PXDGOKVFTJDAPC-UHFFFAOYSA-N    		 O=C(N)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C; Cc1
    ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)N; Cc1c
    cc(cc1)n2nc(cc2NC(N)=O)C(C)(C)C    		 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
    918
    0SR
    ZINC000095921131    		 1 C22 H33 N5 O2 InChI=1S/C22H33N5O2/c1-17
    -6-8-18(9-7-17)27-20(16-1
    9(25-27)22(2,3)4)24-21(28
    )23-10-5-11-26-12-14-29-1
    5-13-26/h6-9,16H,5,10-15H
    2,1-4H3,(H2,23,24,28);
    LCMQASKUJYHHDV-UHFFFAOYSA-N    		 O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)NCCCN3
    CCOCC3; Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC
    (=O)NCCCN3CCOCC3; Cc1ccc(cc1)n2nc(cc2NC(
    =O)NCCCN3CCOCC3)C(C)(C)C    		 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(morpholin-4-yl)propyl]urea
    919
    0SS
    CHEMBL3401551
    ZINC000098207864    		 1 C36 H49 N9 O2 InChI=1S/C36H49N9O2/c1-25
    -9-13-27(14-10-25)44-31(2
    3-29(40-44)35(3,4)5)38-33
    (46)37-17-18-42-19-21-43(
    22-20-42)34(47)39-32-24-3
    0(36(6,7)8)41-45(32)28-15
    -11-26(2)12-16-28/h9-16,2
    3-24H,17-22H2,1-8H3,(H,39
    ,47)(H2,37,38,46);
    DWTWTHMDBSOYDZ-UHFFFAOYSA-N    		 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCN(CC3)C(
    =O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)C(C)(C)
    C; Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)N
    CCN3CCN(CC3)C(=O)Nc4cc(nn4c5ccc(cc5)C)C(
    C)(C)C; O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)
    C)NCCN5CCN(C(=O)Nc4cc(nn4c3ccc(cc3)C)C(C
    )(C)C)CC5    		 N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-4-[2-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)ethyl]piperazine-1-carboxamide
    920
    0ST
    CHEMBL3401550
    ZINC000095921133    		 1 C21 H31 N5 O2 InChI=1S/C21H31N5O2/c1-16
    -5-7-17(8-6-16)26-19(15-1
    8(24-26)21(2,3)4)23-20(27
    )22-9-10-25-11-13-28-14-1
    2-25/h5-8,15H,9-14H2,1-4H
    3,(H2,22,23,27);
    WTTXDKWUUKCBRY-UHFFFAOYSA-N    		 O=C(NCCN1CCOCC1)Nc3cc(nn3c2ccc(cc2)C)C(C
    )(C)C; Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCO
    CC3)C(C)(C)C; Cc1ccc(cc1)n2c(cc(n2)C(C)(
    C)C)NC(=O)NCCN3CCOCC3    		 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[2-(morpholin-4-yl)ethyl]urea
    921
    0SU
    ZINC000095921134    		 1 C17 H24 N4 O2 InChI=1S/C17H24N4O2/c1-12
    -5-7-13(8-6-12)21-15(19-1
    6(23)18-9-10-22)11-14(20-
    21)17(2,3)4/h5-8,11,22H,9
    -10H2,1-4H3,(H2,18,19,23);
    QTPQATQIABNKIE-UHFFFAOYSA-N    		 O=C(NCCO)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C;
    Cc1ccc(cc1)n2nc(cc2NC(=O)NCCO)C(C)(C)C;
    Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCO    		 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(2-hydroxyethyl)urea
    922
    0SV
    ZINC000095921130    		 1 C20 H30 N4 O2 InChI=1S/C20H30N4O2/c1-15
    -8-10-16(11-9-15)24-18(14
    -17(23-24)20(2,3)4)22-19(
    26)21-12-6-5-7-13-25/h8-1
    1,14,25H,5-7,12-13H2,1-4H
    3,(H2,21,22,26);
    KYUWRMMQYZFHGQ-UHFFFAOYSA-N    		 O=C(NCCCCCO)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)
    C; Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCCCO)C(C)
    (C)C; Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=
    O)NCCCCCO    		 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(5-hydroxypentyl)urea
    923
    0SW
    CHEMBL117804
    ZINC000000071700    		 1 C16 H15 N3 InChI=1S/C16H15N3/c1-2-6-
    13(7-3-1)10-11-17-16-14-8
    -4-5-9-15(14)18-12-19-16/
    h1-9,12H,10-11H2,(H,17,18
    ,19);
    YKOSADJQCBRMRR-UHFFFAOYSA-N    		 n2c1c(cccc1)c(nc2)NCCc3ccccc3; C(Cc1cccc
    c1)Nc2ncnc3ccccc23; c1ccc(cc1)CCNc2c3ccc
    cc3ncn2    		 N-(2-phenylethyl)quinazolin-4-amine
    924
    0SX
    CHEMBL2030402
    DB12357
    ZINC000084668615    		 2 C14 H12 Cl N3 O2 InChI=1S/C14H12ClN3O2/c15
    -7-3-4-10-8(6-7)11-12(20-
    10)14(19)18-13(17-11)9-2-
    1-5-16-9/h3-4,6,9,16H,1-2
    ,5H2,(H,17,18,19)/t9-/m0/
    s1;
    JJWLXRKVUJDJKG-VIFPVBQESA-N    		 Clc4cc3c(oc1c3N=C(NC1=O)C2NCCC2)cc4; c1c
    c2c(cc1Cl)c3c(o2)C(=O)NC(=N3)[C@@H]4CCCN
    4; Clc1ccc2oc3C(=O)NC(=Nc3c2c1)[CH]4CCCN
    4; Clc1ccc2oc3C(=O)NC(=Nc3c2c1)[C@@H]4CC
    CN4; c1cc2c(cc1Cl)c3c(o2)C(=O)NC(=N3)C4C
    CCN4    		 8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one
    925
    0SY
    CHEMBL225519
    DB17043
    ZINC000016052718    		 2 C12 H11 N3 O InChI=1S/C12H11N3O/c16-12
    -9-7-11(8-1-4-13-5-2-8)15
    -10(9)3-6-14-12/h1-2,4-5,
    7,15H,3,6H2,(H,14,16);
    DKXHSOUZPMHNIZ-UHFFFAOYSA-N    		 O=C2c1cc(nc1CCN2)c3ccncc3; O=C1NCCc2[nH]
    c(cc12)c3ccncc3; c1cnccc1c2cc3c([nH]2)CC
    NC3=O    		 2-(pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
    926
    0SZ
    CHEMBL1566492
    ZINC000000106367    		 2 C16 H15 N O4 S InChI=1S/C16H15NO4S/c18-1
    6(19)13-6-3-7-15(10-13)22
    (20,21)17-9-8-12-4-1-2-5-
    14(12)11-17/h1-7,10H,8-9,
    11H2,(H,18,19);
    ZGVIUMKHTXKKOX-UHFFFAOYSA-N    		 OC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C
    2; c1ccc2c(c1)CCN(C2)S(=O)(=O)c3cccc(c3)
    C(=O)O; O=C(O)c1cc(ccc1)S(=O)(=O)N3Cc2c(
    cccc2)CC3    		 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid
    927
    0T0
    CHEMBL2172072    		 1 C17 H18 N2 O3 S InChI=1S/C17H18N2O3S/c1-1
    8-17(20)14-7-4-8-16(11-14
    )23(21,22)19-10-9-13-5-2-
    3-6-15(13)12-19/h2-8,11H,
    9-10,12H2,1H3,(H,18,20);
    PBBCJGRZQLBCCD-UHFFFAOYSA-N    		 CNC(=O)c1cccc(c1)S(=O)(=O)N2CCc3ccccc3C2
    ; CNC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3cccc
    c3C2; O=C(NC)c1cc(ccc1)S(=O)(=O)N3Cc2c(c
    ccc2)CC3    		 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylbenzamide
    928
    0T1
    ZINC000098207865    		 6 C22 H38 N7 O16 P3 InChI=1S/C22H38N7O16P3/c1
    -4-6-24-13(30)5-7-25-20(3
    3)17(32)22(2,3)9-42-48(39
    ,40)45-47(37,38)41-8-12-1
    6(44-46(34,35)36)15(31)21
    (43-12)29-11-28-14-18(23)
    26-10-27-19(14)29/h10-12,
    15-17,21,31-32H,4-9H2,1-3
    H3,(H,24,30)(H,25,33)(H,3
    7,38)(H,39,40)(H2,23,26,2
    7)(H2,34,35,36)/t12-,15-,
    16-,17+,21-/m1/s1;
    JJSFSVFKDOGQNC-GORZOVPNSA-N    		 O=C(NCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP
    (=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(
    =O)(O)O; CCCNC(=O)CCNC(=O)[C@@H](C(C)(C)
    COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H](
    [C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O;
    CCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)
    (=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1
    O[P](O)(O)=O)n2cnc3c(N)ncnc23; CCCNC(=O)
    CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](
    O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P]
    (O)(O)=O)n2cnc3c(N)ncnc23; CCCNC(=O)CCNC
    (=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(
    C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O    		 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(propylamino)propyl]amino]butyl] hydrogen phosphate;
    DETHIACOENZYME A
    929
    0T2
    CHEMBL2204532
    ZINC000059083698    		 2 C28 H24 Cl F N6 O3 S InChI=1S/C28H24ClFN6O3S/c
    1-28(2,14-31)39-21-6-4-5-
    17(23(21)29)25(38)32-20-1
    3-16(9-10-18(20)30)36(3)2
    2-12-11-19-26(34-22)40-27
    (33-19)35-24(37)15-7-8-15
    /h4-6,9-13,15H,7-8H2,1-3H
    3,(H,32,38)(H,33,35,37);
    BSBQPLUISHJULY-UHFFFAOYSA-N    		 N#CC(Oc1cccc(c1Cl)C(=O)Nc2c(F)ccc(c2)N(c
    3nc4sc(nc4cc3)NC(=O)C5CC5)C)(C)C; CN(c1c
    cc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)
    c3ccc4nc(NC(=O)C5CC5)sc4n3; CC(C)(C#N)Oc
    1cccc(c1Cl)C(=O)Nc2cc(ccc2F)N(C)c3ccc4c(
    n3)sc(n4)NC(=O)C5CC5    		 2-chloro-3-[(2-cyanopropan-2-yl)oxy]-N-{5-[{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}(methyl)amino]-2-fluorophenyl}benzamide
    930
    0T3
    CHEMBL287677
    ZINC000001851916    		 15 C14 H13 N3 InChI=1S/C14H13N3/c15-8-1
    1-4-6-12(7-5-11)14-3-1-2-
    13-9-16-10-17(13)14/h4-7,
    9-10,14H,1-3H2/t14-/m1/s1;
    CLPFFLWZZBQMAO-CQSZACIVSA-N    		 c1cc(ccc1C#N)C2CCCc3n2cnc3; N#Cc1ccc(cc1
    )C3n2cncc2CCC3; N#Cc1ccc(cc1)[C@H]2CCCc3
    cncn23; c1cc(ccc1C#N)[C@H]2CCCc3n2cnc3;
    N#Cc1ccc(cc1)[CH]2CCCc3cncn23    		 4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile;
    fadrozole
    931
    0T4
    ZINC000079965594    		 3 C16 H15 F3 N2 O2 InChI=1S/C16H15F3N2O2/c1-
    10(11-5-3-2-4-6-11)20-15(
    22)12-7-13(16(17,18)19)9-
    14(8-12)21-23/h2-10,21,23
    H,1H3,(H,20,22)/t10-/m1/s
    1;
    NCRAJPMYWKMEMC-SNVBAGLBSA-N    		 C[C@@H](NC(=O)c1cc(NO)cc(c1)C(F)(F)F)c2c
    cccc2; C[CH](NC(=O)c1cc(NO)cc(c1)C(F)(F)
    F)c2ccccc2; CC(c1ccccc1)NC(=O)c2cc(cc(c2
    )NO)C(F)(F)F; FC(F)(F)c1cc(cc(NO)c1)C(=O
    )NC(c2ccccc2)C    		 3-(hydroxyamino)-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide
    932
    0T5
    CHEMBL3262461    		 1 C16 H13 F3 N2 O3 InChI=1S/C16H13F3N2O3/c1-
    10(11-5-3-2-4-6-11)20-15(
    22)12-7-13(16(17,18)19)9-
    14(8-12)21(23)24/h2-10H,1
    H3,(H,20,22)/t10-/m1/s1;
    QAAMVEKRZCRHQM-SNVBAGLBSA-N    		 C[C@@H](NC(=O)c1cc(cc(c1)C(F)(F)F)[N+]([
    O-])=O)c2ccccc2; CC(c1ccccc1)NC(=O)c2cc(
    cc(c2)[N+](=O)[O-])C(F)(F)F; O=[N+]([O-]
    )c1cc(cc(c1)C(F)(F)F)C(=O)NC(c2ccccc2)C;
    C[CH](NC(=O)c1cc(cc(c1)C(F)(F)F)[N+]([O
    -])=O)c2ccccc2    		 3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide
    933
    0T6
    CHEMBL2069321
    ZINC000068206864    		 2 C18 H15 Cl N4 O2 InChI=1S/C18H15ClN4O2/c1-
    10-17-22-21-16-14(8-11(24
    -2)9-15(16)25-3)23(17)18(
    20-10)12-6-4-5-7-13(12)19
    /h4-9H,1-3H3;
    ZXGQTWGCVTUQHJ-UHFFFAOYSA-N    		 Clc4ccccc4c3nc(c2nnc1c(OC)cc(OC)cc1n23)C
    ; Cc1c2nnc3c(n2c(n1)c4ccccc4Cl)cc(cc3OC)
    OC; COc1cc(OC)c2nnc3n(c2c1)c(nc3C)c4cccc
    c4Cl    		 1-(2-chlorophenyl)-6,8-dimethoxy-3-methylimidazo[5,1-c][1,2,4]benzotriazine
    934
    0T7
    ZINC000095921213    		 2 C25 H24 N4 O InChI=1S/C25H24N4O/c1-4-7
    -24-27-17(3)25-16(2)26-22
    -14-20(12-13-23(22)29(24)
    25)30-15-19-11-10-18-8-5-
    6-9-21(18)28-19/h5-6,8-14
    H,4,7,15H2,1-3H3;
    GTARNYHXAGVZST-UHFFFAOYSA-N    		 n4c3c(ccc(OCc1nc2c(cc1)cccc2)c3)n5c(c4C)
    c(nc5CCC)C; CCCc1nc(c2n1c3ccc(cc3nc2C)OC
    c4ccc5ccccc5n4)C; CCCc1nc(C)c2n1c3ccc(OC
    c4ccc5ccccc5n4)cc3nc2C    		 3,4-dimethyl-1-propyl-7-(quinolin-2-ylmethoxy)imidazo[1,5-a]quinoxaline
    935
    0T8
    CHEMBL2312308
    ZINC000095596085    		 1 C24 H33 N7 O2 InChI=1S/C24H33N7O2/c32-2
    1-7-3-15-31(21)16-4-11-26
    -23(33)20-17-28-24(27-14-
    10-18-8-12-25-13-9-18)30-
    22(20)29-19-5-1-2-6-19/h8
    -9,12-13,17,19H,1-7,10-11
    ,14-16H2,(H,26,33)(H2,27,
    28,29,30);
    GAAYKHMHVHFOKV-UHFFFAOYSA-N    		 O=C4N(CCCNC(=O)c2cnc(nc2NC1CCCC1)NCCc3cc
    ncc3)CCC4; c1cnccc1CCNc2ncc(c(n2)NC3CCCC
    3)C(=O)NCCCN4CCCC4=O; O=C1CCCN1CCCNC(=O)
    c2cnc(NCCc3ccncc3)nc2NC4CCCC4    		 4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-{[2-(pyridin-4-yl)ethyl]amino}pyrimidine-5-carboxamide
    936
    0T9
    ZINC000095921030    		 2 C28 H44 O3 InChI=1S/C28H44O3/c1-6-17
    (2)7-10-24(30)18(3)26-25(
    31)16-23-21-9-8-19-15-20(
    29)11-13-27(19,4)22(21)12
    -14-28(23,26)5/h8,17-18,2
    0-23,26,29H,6-7,9-16H2,1-
    5H3/t17-,18+,20-,21+,22-,
    23-,26-,27-,28-/m0/s1;
    MDKJBHAILRWWEV-QIIHXXPTSA-N    		 CC[CH](C)CCC(=O)[CH](C)[CH]1C(=O)C[CH]2[
    CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C;
    CC[C@H](C)CCC(=O)[C@@H](C)[C@H]1C(=O)C[
    C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(C
    C[C@@H](C4)O)C)C; CC[C@H](C)CCC(=O)[C@@H
    ](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H
    ](O)CC[C@]4(C)[C@H]3CC[C@]12C; O=C(CCC(C
    )CC)C(C1C(=O)CC2C1(C)CCC3C2CC=C4C3(CCC(O
    )C4)C)C; CCC(C)CCC(=O)C(C)C1C(=O)CC2C1(C
    CC3C2CC=C4C3(CCC(C4)O)C)C    		 (3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxooctan-2-yl]-1,2,3,4,7,8,9,10,11,12,13,14,15,17-tetradecahydro-16H-cyclopenta[a]phenanthren-16-one
    937
    0TA
    CHEMBL2057726
    ZINC000084687562    		 1 C16 H18 N6 O InChI=1S/C16H18N6O/c1-9-1
    2-6-13(10-7-18-19-8-10)15
    (23)22(11-4-2-3-5-11)14(1
    2)21-16(17)20-9/h6-8,11H,
    2-5H2,1H3,(H,18,19)(H2,17
    ,20,21);
    VMGMCPMGGFUNMP-UHFFFAOYSA-N    		 Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3c[nH]nc3)C
    4CCCC4; Cc1nc(N)nc2N(C3CCCC3)C(=O)C(=Cc1
    2)c4c[nH]nc4; O=C2N(c1nc(nc(c1C=C2c3cnnc
    3)C)N)C4CCCC4    		 2-amino-8-cyclopentyl-4-methyl-6-(1H-pyrazol-4-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
    938
    0TB
    CHEMBL2057736
    ZINC000084671891    		 1 C18 H19 F N6 O2 InChI=1S/C18H19FN6O2/c1-1
    0-12-8-13(11-7-14(19)16(2
    7-2)21-9-11)17(26)25(24-5
    -3-4-6-24)15(12)23-18(20)
    22-10/h7-9H,3-6H2,1-2H3,(
    H2,20,22,23);
    YJFBSFMYXTWDGD-UHFFFAOYSA-N    		 Fc4cc(C1=Cc3c(nc(nc3N(C1=O)N2CCCC2)N)C)c
    nc4OC; Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3cc(
    c(nc3)OC)F)N4CCCC4; COc1ncc(cc1F)C2=Cc3c
    (C)nc(N)nc3N(N4CCCC4)C2=O    		 2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-(pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
    939
    0TD    		 0 C5 H9 N O4 S InChI=1S/C5H9NO4S/c1-11-3
    (5(9)10)2(6)4(7)8/h2-3H,6
    H2,1H3,(H,7,8)(H,9,10)/t2
    -,3-/m0/s1;
    AOSGDBLMPHPJQU-HRFVKAFMSA-N    		 CS[C@@H]([C@@H](C(=O)O)N)C(=O)O; CS[CH](
    [CH](N)C(O)=O)C(O)=O; CS[C@@H]([C@H](N)C
    (O)=O)C(O)=O; CSC(C(C(=O)O)N)C(=O)O; O=C
    (O)C(N)C(SC)C(=O)O    		 (3S)-3-(methylsulfanyl)-L-aspartic acid
    940
    0TE    		 2 C13 H11 Cl Cu N4 S2 InChI=1S/C13H12N4S2.ClH.C
    u/c1-19-13(18)17-16-12(10
    -6-2-4-8-14-10)11-7-3-5-9
    -15-11;;/h2-9H,1H3,(H-,14
    ,15,17,18);1H;/q-2;;+4/p-
    2;
    YLWQIHKUHNHPEC-UHFFFAOYSA-L    		 Cl[Cu]34SC(=NN4C(c1ncccc1)=C2N3C=CC=C2)S
    C; CSC1=NN2C(=C3C=CC=CN3[Cu@]2(Cl)S1)c4c
    cccn4; CSC1=NN2C(=C3C=CC=CN3[Cu]2(S1)Cl)
    c4ccccn4; CSC1=NN2C(=C3C=CC=CN3[Cu]2(Cl)
    S1)c4ccccn4    		 chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper
    941
    0TF
    ZINC000095920521    		 4 C11 H24 N4 O3 InChI=1S/C11H24N4O3/c12-6
    -3-5-8(13)10(16)15-7-2-1-
    4-9(14)11(17)18/h8-9H,1-7
    ,12-14H2,(H,15,16)(H,17,1
    8)/t8-,9+/m1/s1;
    AOOVWOOUTNDWMA-BDAKNGLRSA-N    		 O=C(O)C(N)CCCCNC(=O)C(N)CCCN; C(CCNC(=O)
    [C@@H](CCCN)N)C[C@@H](C(=O)O)N; NCCC[C@@
    H](N)C(=O)NCCCC[C@H](N)C(O)=O; NCCC[CH](
    N)C(=O)NCCCC[CH](N)C(O)=O; C(CCNC(=O)C(C
    CCN)N)CC(C(=O)O)N    		 N~6~-D-ornithyl-L-lysine
    942
    0TH    		 0 C7 H15 N O5 S InChI=1S/C7H15NO5S/c1-3-4
    -14(12,13)8-6(5(2)9)7(10)
    11/h5-6,8-9H,3-4H2,1-2H3,
    (H,10,11)/t5-,6+/m0/s1;
    ZTJRRQPXOMIKLP-NTSWFWBYSA-N    		 CCCS(=O)(=O)NC(C(C)O)C(=O)O; CCC[S](=O)(
    =O)N[C@H]([C@H](C)O)C(O)=O; O=S(=O)(NC(C
    (=O)O)C(O)C)CCC; CCC[S](=O)(=O)N[CH]([CH
    ](C)O)C(O)=O; CCCS(=O)(=O)N[C@H]([C@H](C
    )O)C(=O)O    		 N-(propylsulfonyl)-D-threonine
    943
    0TI
    ZINC000100380560    		 4 C8 H6 F N O2 InChI=1S/C8H6FNO2/c9-4-1-
    2-6-5(3-4)7(11)8(12)10-6/
    h1-3,7,11H,(H,10,12)/t7-/
    m1/s1;
    XYDTZHMQTYEJQN-SSDOTTSWSA-N    		 c1cc2c(cc1F)C(C(=O)N2)O; O[C@H]1C(=O)Nc2
    ccc(F)cc12; c1cc2c(cc1F)[C@H](C(=O)N2)O;
    O[CH]1C(=O)Nc2ccc(F)cc12; c2cc1NC(=O)C(
    O)c1cc2F    		 (3R)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one
    944
    0TJ
    ZINC000098207866    		 0 C15 H15 Br4 N3 O3 InChI=1S/C15H15Br4N3O3/c1
    6-10-11(17)13(19)15-14(12
    (10)18)21-7-22(15)6-8(23)
    20-5-3-1-2-4-9(24)25/h7H,
    1-6H2,(H,20,23)(H,24,25);
    WSKNAZVGFRRIPT-UHFFFAOYSA-N    		 c1nc2c(n1CC(=O)NCCCCCC(=O)O)c(c(c(c2Br)B
    r)Br)Br; O=CCCCCCNC(=O)Cn1c2c(Br)c(Br)c(
    Br)c(Br)c2nc1; OC(=O)CCCCCNC(=O)Cn1cnc2c
    (Br)c(Br)c(Br)c(Br)c12    		 N-(6-oxohexyl)-2-(4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetamide
    945
    0TK
    ZINC000098207867    		 1 C5 H13 N2 O5 P InChI=1S/C5H13N2O5P/c6-3-
    1-2-4(7)5(8)12-13(9,10)11
    /h4H,1-3,6-7H2,(H2,9,10,1
    1)/t4-/m1/s1;
    MNDHJWIHMSHXOW-SCSAIBSYSA-N    		 NCCC[C@@H](N)C(=O)O[P](O)(O)=O; C(CC(C(=
    O)OP(=O)(O)O)N)CN; NCCC[CH](N)C(=O)O[P](
    O)(O)=O; C(C[C@H](C(=O)OP(=O)(O)O)N)CN;
    O=P(OC(=O)C(N)CCCN)(O)O    		 (2R)-2,5-diaminopentanoyl dihydrogen phosphate;
    phosphorylated D-ornithine
    946
    0TL    		 2 C11 H16 N5 O8 P InChI=1S/C11H16N5O8P/c12-
    9-6-10(14-3-13-9)16(4-15-
    6)11(2-17)8(19)7(18)5(24-
    11)1-23-25(20,21)22/h3-5,
    7-8,17-19H,1-2H2,(H2,12,1
    3,14)(H2,20,21,22)/t5-,7-
    ,8-,11-/m1/s1;
    PUGLBCLMBSWMMC-IOSLPCCCSA-N    		 c1nc(c2c(n1)n(cn2)C3(C(C(C(O3)COP(=O)(O)
    O)O)O)CO)N; c1nc(c2c(n1)n(cn2)[C@]3([C@@
    H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)CO)N;
    Nc1ncnc2n(cnc12)[C]3(CO)O[CH](CO[P](O)(
    O)=O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@]
    3(CO)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]
    3O    		 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
    947
    0TM
    CHEMBL2158562
    ZINC000059111662    		 1 C19 H18 Cl N5 O3 S InChI=1S/C19H18ClN5O3S/c1
    -25(2)15(26)9-29-19-23-17
    (16-10(7-21)8-22-18(16)24
    -19)11-5-13(27-3)14(28-4)
    6-12(11)20/h5-6,8H,9H2,1-
    4H3,(H,22,23,24);
    JLZNENFSPWZCAG-UHFFFAOYSA-N    		 COc1cc(Cl)c(cc1OC)c2nc(SCC(=O)N(C)C)nc3[
    nH]cc(C#N)c23; CN(C)C(=O)CSc1nc(c2c(c[nH
    ]c2n1)C#N)c3cc(c(cc3Cl)OC)OC; Clc3cc(OC)
    c(OC)cc3c1nc(nc2c1c(C#N)cn2)SCC(=O)N(C)C    		 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide
    948
    0TN    		 0 C42 H26 N8 Ru InChI=1S/C18H10N4.2C12H8N
    2.Ru/c1-2-8-14-13(7-1)21-
    17-11-5-3-9-19-15(11)16-1
    2(18(17)22-14)6-4-10-20-1
    6;2*1-3-9-5-6-10-4-2-8-14
    -12(10)11(9)13-7-1;/h1-10
    H;2*1-8H;;
    OYSRBLHMGIHFCB-UHFFFAOYSA-N    		 c1ccc2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]
    78([N]5=CC=C4)([N]9=CC=Cc1c9c2c(cc1)C=CC
    =[N]72)[N]1=CC=Cc2c1c1c(cc2)C=CC=[N]81;
    n1c3c6c5c4c(c3nc2c1cccc2)cccn4[Ru]%10%14
    (n5ccc6)(n8c7c9c(ccc7ccc8)cccn9%10)n%12c
    ccc%11ccc%13c(c%11%12)n%14ccc%13; [Ru]|1
    |2|3(|n4cccc5ccc6cccn|1c6c45)(|n7cccc8cc
    c9cccn|2c9c78)|n%10cccc%11c%10c%12n|3ccc
    c%12c%13nc%14ccccc%14nc%11%13    		 Delta-Ru(phen)2(dppz) complex
    949
    0TO
    CHEMBL7917
    ZINC000000116937    		 4 C16 H14 Cl N3 O2 InChI=1S/C16H14ClN3O2/c1-
    21-14-7-12-13(8-15(14)22-
    2)18-9-19-16(12)20-11-5-3
    -4-10(17)6-11/h3-9H,1-2H3
    ,(H,18,19,20);
    GFNNBHLJANVSQV-UHFFFAOYSA-N    		 COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)Cl; COc1c
    c2ncnc(Nc3cccc(Cl)c3)c2cc1OC; Clc1cccc(c
    1)Nc3ncnc2c3cc(OC)c(OC)c2    		 N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine
    950
    0TP
    CHEMBL1938643
    ZINC000073224652    		 2 C19 H20 N4 O2 S InChI=1S/C19H20N4O2S/c1-2
    1-19(24)15-11-22-18(20)14
    -10-16(26-17(14)15)12-2-4
    -13(5-3-12)23-6-8-25-9-7-
    23/h2-5,10-11H,6-9H2,1H3,
    (H2,20,22)(H,21,24);
    JNNQSTULXLHQBB-UHFFFAOYSA-N    		 CNC(=O)c1cnc(c2c1sc(c2)c3ccc(cc3)N4CCOCC
    4)N; O=C(c2c1sc(cc1c(nc2)N)c4ccc(N3CCOCC
    3)cc4)NC; CNC(=O)c1cnc(N)c2cc(sc12)c3ccc
    (cc3)N4CCOCC4    		 4-amino-N-methyl-2-[4-(morpholin-4-yl)phenyl]thieno[3,2-c]pyridine-7-carboxamide
    951
    0TQ
    ZINC000084711356    		 1 C32 H42 N4 O8 S InChI=1S/C32H42N4O8S/c1-1
    9(2)16-36(45(40,41)22-10-
    11-25-24(15-22)29(20(3)33
    -4)30(38)34-25)17-27(37)2
    6(14-21-8-6-5-7-9-21)35-3
    2(39)44-28-18-43-31-23(28
    )12-13-42-31/h5-11,15,19,
    23,26-28,31,33,37H,12-14,
    16-18H2,1-4H3,(H,34,38)(H
    ,35,39)/b29-20-/t23-,26-,
    27+,28-,31+/m0/s1;
    CJXWCYBPIXFWOP-PEXZKGFOSA-N    		 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CC
    O3)O)S(=O)(=O)c4ccc5c(c4)C(=C(C)NC)C(=O)
    N5; CNC(\C)=C1/C(=O)Nc2ccc(cc12)[S](=O)(
    =O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC
    (=O)O[C@H]4CO[C@H]5OCC[C@@H]45; CC(C)CN(
    C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C
    @@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)/C
    (=C(\C)/NC)/C(=O)N5; CNC(C)=C1C(=O)Nc2cc
    c(cc12)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](
    Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OCC[CH]45;
    O=C2C(=C(\NC)C)/c1cc(ccc1N2)S(=O)(=O)N(C
    C(C)C)CC(O)C(NC(=O)OC3COC4OCCC34)Cc5cccc
    c5    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({(3Z)-3-[1-(methylamino)ethylidene]-2-oxo-2,3-dihydro-1H-indol-5-yl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
    952
    0TR
    CHEMBL121188
    ZINC000000392003    		 14 C7 H6 O2 InChI=1S/C7H6O2/c8-6-4-2-
    1-3-5-7(6)9/h1-5H,(H,8,9);
    MDYOLVRUBBJPFM-UHFFFAOYSA-N    		 OC1=CC=CC=CC1=O; C1=CC=C(C(=O)C=C1)O 2-HYDROXYCYCLOHEPTA-2,4,6-TRIEN-1-ONE;
    TROPOLONE
    953
    0TS    		 0 C30 H52 O23 S3 InChI=1S/C30H52O23S3/c31-
    1-6-11(36)12(37)20(45)29(
    50-6)55-24-9(4-34)48-27(1
    8(43)15(24)40)53-23-8(3-3
    3)51-30(21(46)14(23)39)56
    -25-10(5-35)47-26(17(42)1
    6(25)41)52-22-7(2-32)49-2
    8(54)19(44)13(22)38/h6-46
    ,54H,1-5H2/t6-,7-,8-,9-,1
    0-,11-,12+,13-,14-,15-,16
    -,17-,18-,19-,20-,21-,22-
    ,23-,24-,25-,26+,27+,28+,
    29+,30+/m1/s1;
    HQMKYAZGNUQLJB-QOFZSDLLSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S[
    C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@
    @H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)S[C@@H
    ]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5
    [C@H](O[C@H]([C@@H]([C@H]5O)O)S)CO)CO)CO
    )CO)O)O)O)O; OC[CH]1O[CH](S[CH]2[CH](O)[
    CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)
    [CH](O[CH]3CO)S[CH]4[CH](O)[CH](O)[CH](O
    [CH]4CO)O[CH]5[CH](O)[CH](O)[CH](S)O[CH]
    5CO)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@@H
    ](S[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]
    2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@
    H]3CO)S[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C
    @@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](S)
    O[C@@H]5CO)[C@H](O)[C@@H](O)[C@@H]1O; C(
    C1C(C(C(C(O1)SC2C(OC(C(C2O)O)OC3C(OC(C(C
    3O)O)SC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)S)C
    O)CO)CO)CO)O)O)O)O; S(C2C(OC(OC1C(O)C(O)
    C(S)OC1CO)C(O)C2O)CO)C5OC(C(OC4OC(CO)C(S
    C3OC(CO)C(O)C(O)C3O)C(O)C4O)C(O)C5O)CO    		 beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-glucopyrano syl-(1->4)-1-thio-beta-D-glucopyranose;
    hemithiocellodextrin
    954
    0TT
    ZINC000095920557    		 3 C20 H28 N4 O10 InChI=1S/C20H28N4O10/c1-2
    0(8-24(19(32)22-17(20)30)
    15-3-11(28)13(7-26)34-15)
    4-9-5-23(18(31)21-16(9)29
    )14-2-10(27)12(6-25)33-14
    /h5,10-15,25-28H,2-4,6-8H
    2,1H3,(H,21,29,31)(H,22,3
    0,32)/t10-,11-,12+,13+,14
    +,15+,20+/m0/s1;
    WCJUEZCRTGBSQU-BZMYHREGSA-N    		 CC1(CN(C(=O)NC1=O)C2CC(C(O2)CO)O)CC3=CN(
    C(=O)NC3=O)C4CC(C(O4)CO)O; C[C@]1(CN([C@
    H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O)CC3=
    CN([C@H]4C[C@H](O)[C@@H](CO)O4)C(=O)NC3=
    O; O=C1N(C=C(C(=O)N1)CC2(C(=O)NC(=O)N(C2
    )C3OC(C(O)C3)CO)C)C4OC(CO)C(O)C4; C[C@]1
    (CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO
    )O)CC3=CN(C(=O)NC3=O)[C@H]4C[C@@H]([C@H]
    (O4)CO)O; C[C]1(CN([CH]2C[CH](O)[CH](CO)
    O2)C(=O)NC1=O)CC3=CN([CH]4C[CH](O)[CH](C
    O)O4)C(=O)NC3=O    		 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-[[(5R)-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-methyl-2,4-bis(oxidanylidene)-1,3-diazinan-5-yl]methyl]pyrimidine-2,4-dione
    955
    0TU
    CHEMBL3929492
    ZINC000012959363    		 1 C9 H6 Cl N O InChI=1S/C9H6ClNO/c10-7-2
    -3-8-6(5-7)1-4-9(12)11-8/
    h1-5H,(H,11,12);
    OJEBWFGRUPIVSD-UHFFFAOYSA-N    		 Clc2ccc1c(C=CC(=O)N1)c2; c1cc2c(cc1Cl)C=
    CC(=O)N2; Clc1ccc2NC(=O)C=Cc2c1    		 6-chloroquinolin-2(1H)-one
    956
    0TX
    CHEMBL250447
    ZINC000019144231    		 8 C18 H26 Cl N3 InChI=1S/C18H26ClN3/c1-4-
    22(5-2)12-6-7-14(3)21-17-
    10-11-20-18-13-15(19)8-9-
    16(17)18/h8-11,13-14H,4-7
    ,12H2,1-3H3,(H,20,21)/t14
    -/m0/s1;
    WHTVZRBIWZFKQO-AWEZNQCLSA-N    		 CCN(CC)CCC[C@H](C)Nc1ccnc2c1ccc(c2)Cl; C
    CN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12; CC
    N(CC)CCCC(C)Nc1ccnc2c1ccc(c2)Cl; CCN(CC)
    CCC[CH](C)Nc1ccnc2cc(Cl)ccc12; Clc1cc2nc
    cc(c2cc1)NC(C)CCCN(CC)CC    		 (4S)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine
    957
    0TZ
    CHEMBL2172637
    ZINC000095553846    		 1 C14 H13 N9 InChI=1S/C14H13N9/c1-8-17
    -12(21-14(15)18-8)11-13(1
    9-9-5-6-16-22-9)20-10-4-2
    -3-7-23(10)11/h2-7H,1H3,(
    H2,16,19,22)(H2,15,17,18,
    21);
    OEQWYIZFUDGMEW-UHFFFAOYSA-N    		 Cc1nc(N)nc(n1)c2n3ccccc3nc2Nc4[nH]ncc4;
    Cc1nc(nc(n1)N)c2c(nc3n2cccc3)Nc4ccn[nH]4
    ; n2c1ccccn1c(c2Nc3ccnn3)c4nc(nc(n4)N)C    		 3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-2-amine
    958
    0U
    ZINC000001532538    		 1 C9 H13 N2 O9 P InChI=1S/C9H13N2O9P/c12-5
    -1-2-11(9(15)10-5)8-7(14)
    6(13)4(20-8)3-19-21(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H,10,12,15)(H2,16,17,18
    )/t4-,6-,7-,8-/m0/s1;
    DJJCXFVJDGTHFX-PSQAKQOGSA-N    		 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2
    C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)C2C(C(C(
    O2)COP(=O)(O)O)O)O; C1=CN(C(=O)NC1=O)[C@
    @H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)O)O)
    O; O[C@@H]1[C@H](O)[C@H](O[C@H]1CO[P](O)
    (O)=O)N2C=CC(=O)NC2=O; O=P(O)(O)OCC2OC(N
    1C(=O)NC(=O)C=C1)C(O)C2O    		 L-URIDINE-5'-MONOPHOSPHATE
    959
    0U0
    CHEMBL2172630
    ZINC000095554109    		 1 C18 H15 N11 InChI=1S/C18H15N11/c1-11-
    23-12(9-14(24-11)25-15-10
    -19-7-8-20-15)17-18(26-13
    -4-6-21-28-13)27-16-3-2-5
    -22-29(16)17/h2-10H,1H3,(
    H2,21,26,28)(H,20,23,24,2
    5);
    ABQRVDGZZXHLLT-UHFFFAOYSA-N    		 Cc1nc(Nc2cnccn2)cc(n1)c3n4ncccc4nc3Nc5cc
    [nH]n5; Cc1nc(cc(n1)Nc2cnccn2)c3c(nc4n3n
    ccc4)Nc5cc[nH]n5; n2c1cccnn1c(c2Nc3nncc3
    )c5nc(nc(Nc4nccnc4)c5)C    		 3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine
    960
    0U1    		 0 C10 H15 N2 O8 P Se InChI=1S/C10H15N2O8PSe/c1
    -22-8-7(14)5(4-19-21(16,1
    7)18)20-9(8)12-3-2-6(13)1
    1-10(12)15/h2-3,5,7-9,14H
    ,4H2,1H3,(H,11,13,15)(H2,
    16,17,18)/t5-,7-,8-,9-/m0
    /s1;
    PADIGPKUSVFCBC-ZITKLIBNSA-N    		 C[Se][C@H]1[C@H]([C@@H](O[C@@H]1N2C=CC(=
    O)NC2=O)COP(=O)(O)O)O; C[Se]C1C(C(OC1N2C
    =CC(=O)NC2=O)COP(=O)(O)O)O; C[Se][C@H]1[
    C@@H](O)[C@H](CO[P](O)(O)=O)O[C@@H]1N2C=
    CC(=O)NC2=O; C[Se][CH]1[CH](O)[CH](CO[P]
    (O)(O)=O)O[CH]1N2C=CC(=O)NC2=O; O=P(O)(O
    )OCC2OC(N1C(=O)NC(=O)C=C1)C([Se]C)C2O    		 2'-METHYLSELENYL-2'-DEOXY-L-URIDINE-5'-MONOPHOSPHATE
    961
    0U3
    ZINC000095921185    		 1 C27 H39 N O5 InChI=1S/C27H39NO5/c1-8-2
    7(9-2,21-11-13-23(19(4)15
    -21)33-17-25(30)28-31)20-
    10-12-22(18(3)14-20)32-16
    -24(29)26(5,6)7/h10-15,24
    ,29,31H,8-9,16-17H2,1-7H3
    ,(H,28,30)/t24-/m1/s1;
    HLEDBIQBAUIWNJ-XMMPIXPASA-N    		 CCC(CC)(c1ccc(OC[CH](O)C(C)(C)C)c(C)c1)c
    2ccc(OCC(=O)NO)c(C)c2; CCC(CC)(c1ccc(c(c
    1)C)OCC(C(C)(C)C)O)c2ccc(c(c2)C)OCC(=O)N
    O; CCC(CC)(c1ccc(c(c1)C)OC[C@H](C(C)(C)C
    )O)c2ccc(c(c2)C)OCC(=O)NO; CCC(CC)(c1ccc
    (OC[C@@H](O)C(C)(C)C)c(C)c1)c2ccc(OCC(=O
    )NO)c(C)c2; O=C(NO)COc1ccc(cc1C)C(c2ccc(
    OCC(O)C(C)(C)C)c(c2)C)(CC)CC    		 N-hydroxy-2-{4-[3-(4-{[(2S)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetamide
    962
    0U4
    CHEMBL510269
    ZINC000049899465    		 1 C42 H53 N5 O5 S InChI=1S/C42H53N5O5S/c1-3
    1(35-17-11-6-12-18-35)44-
    41(49)36-26-37(28-38(27-3
    6)46(2)53(3,51)52)42(50)4
    5-39(25-33-13-7-4-8-14-33
    )40(48)29-43-22-19-32-20-
    23-47(24-21-32)30-34-15-9
    -5-10-16-34/h4-18,26-28,3
    1-32,39-40,43,48H,19-25,2
    9-30H2,1-3H3,(H,44,49)(H,
    45,50)/t31-,39+,40-/m1/s1;
    IMNAYTZSJCRZIO-RLRCJDGOSA-N    		 C[CH](NC(=O)c1cc(cc(c1)C(=O)N[CH](Cc2ccc
    cc2)[CH](O)CNCCC3CCN(CC3)Cc4ccccc4)N(C)[
    S](C)(=O)=O)c5ccccc5; C[C@H](c1ccccc1)NC
    (=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@
    H](Cc3ccccc3)[C@@H](CNCCC4CCN(CC4)Cc5ccc
    cc5)O; CC(c1ccccc1)NC(=O)c2cc(cc(c2)N(C)
    S(=O)(=O)C)C(=O)NC(Cc3ccccc3)C(CNCCC4CCN
    (CC4)Cc5ccccc5)O; C[C@@H](NC(=O)c1cc(cc(
    c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC3
    CCN(CC3)Cc4ccccc4)N(C)[S](C)(=O)=O)c5ccc
    cc5; O=S(=O)(N(c2cc(C(=O)NC(c1ccccc1)C)c
    c(c2)C(=O)NC(Cc3ccccc3)C(O)CNCCC5CCN(Cc4
    ccccc4)CC5)C)C    		 N-[(2S,3R)-4-{[2-(1-benzylpiperidin-4-yl)ethyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
    963
    0U5
    ZINC000098207869    		 1 C31 H36 N6 O3 InChI=1S/C31H36N6O3/c1-6-
    9-25-24(30(32)36-31(33)35
    -25)16-20-15-21(29(40-5)2
    7(17-20)39-4)12-13-28(38)
    37-26(14-19(2)3)23-11-8-7
    -10-22(23)18-34-37/h7-8,1
    0-15,17-18,26H,6,9,16H2,1
    -5H3,(H4,32,33,35,36)/b13
    -12+/t26-/m0/s1;
    FJDNNCPVIFOVAR-JYSHFMIGSA-N    		 CCCc1c(c(nc(n1)N)N)Cc2cc(c(c(c2)OC)OC)C=
    CC(=O)N3C(c4ccccc4C=N3)C=C(C)C; CCCc1nc(
    N)nc(N)c1Cc2cc(OC)c(OC)c(C=CC(=O)N3N=Cc4
    ccccc4[CH]3C=C(C)C)c2; CCCc1nc(N)nc(N)c1
    Cc2cc(OC)c(OC)c(\C=C\C(=O)N3N=Cc4ccccc4[
    C@@H]3C=C(C)C)c2; CCCc1c(c(nc(n1)N)N)Cc2
    cc(c(c(c2)OC)OC)/C=C/C(=O)N3C(c4ccccc4C=
    N3)C=C(C)C; O=C(\C=C\c1cc(cc(OC)c1OC)Cc2
    c(nc(nc2N)N)CCC)N4N=Cc3ccccc3C4\C=C(/C)C    		 (2E)-3-{5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one
    964
    0U6
    ZINC000098207870    		 1 C30 H34 N6 O3 InChI=1S/C30H34N6O3/c1-6-
    24-23(29(31)35-30(32)34-2
    4)15-19-14-20(28(39-5)26(
    16-19)38-4)11-12-27(37)36
    -25(13-18(2)3)22-10-8-7-9
    -21(22)17-33-36/h7-14,16-
    17,25H,6,15H2,1-5H3,(H4,3
    1,32,34,35)/b12-11+/t25-/
    m0/s1;
    CWIYQEZJRSEBAE-CJZRDCOESA-N    		 CCc1c(c(nc(n1)N)N)Cc2cc(c(c(c2)OC)OC)C=C
    C(=O)N3C(c4ccccc4C=N3)C=C(C)C; CCc1c(c(n
    c(n1)N)N)Cc2cc(c(c(c2)OC)OC)/C=C/C(=O)N3
    [C@H](c4ccccc4C=N3)C=C(C)C; CCc1nc(N)nc(
    N)c1Cc2cc(OC)c(OC)c(C=CC(=O)N3N=Cc4ccccc
    4[CH]3C=C(C)C)c2; O=C(\C=C\c1cc(cc(OC)c1
    OC)Cc2c(nc(nc2N)N)CC)N4N=Cc3ccccc3C4\C=C
    (/C)C; CCc1nc(N)nc(N)c1Cc2cc(OC)c(OC)c(\
    C=C\C(=O)N3N=Cc4ccccc4[C@@H]3C=C(C)C)c2    		 (2E)-3-{5-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one
    965
    0U7
    ZINC000098207871    		 2 C14 H7 Cl2 F N2 O3 S InChI=1S/C14H7Cl2FN2O3S/c
    15-10-4-9(5-11(16)7-10)14
    -19-18-13(22-14)8-2-1-3-1
    2(6-8)23(17,20)21/h1-7H;
    XFQASTJKVRWJHI-UHFFFAOYSA-N    		 F[S](=O)(=O)c1cccc(c1)c2oc(nn2)c3cc(Cl)c
    c(Cl)c3; c1cc(cc(c1)S(=O)(=O)F)c2nnc(o2)
    c3cc(cc(c3)Cl)Cl; FS(=O)(=O)c3cccc(c1nnc
    (o1)c2cc(Cl)cc(Cl)c2)c3    		 3-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride
    966
    0U8
    ZINC000015043123    		 4 C12 H20 O10 InChI=1S/C12H20O10/c13-3-
    11-10(18)8(16)6(22-11)2-2
    0-12(4-14)9(17)7(15)5(21-
    12)1-19-11/h5-10,13-18H,1
    -4H2/t5-,6-,7-,8-,9+,10+,
    11-,12-/m1/s1;
    WMUHBTATSZQNJG-TWOHWVPZSA-N    		 C1C2C(C(C(O2)(OCC3C(C(C(O1)(O3)CO)O)O)CO
    )O)O; C1[C@@H]2[C@H]([C@@H]([C@@](O2)(OC
    [C@@H]3[C@H]([C@@H]([C@](O1)(O3)CO)O)O)C
    O)O)O; OC[C@@]12OC[C@H]3O[C@@](CO)(OC[C@
    @H](O1)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]
    3O; O1CC3OC(OCC2OC1(CO)C(O)C2O)(CO)C(O)C
    3O; OC[C]12OC[CH]3O[C](CO)(OC[CH](O1)[CH
    ](O)[CH]2O)[CH](O)[CH]3O    		 (1R,4R,5S,6S,7R,10R,11S,12S)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1~4,7~]tetradecane-5,6,11,12-tetrol
    967
    0U9
    CHEMBL124881
    ZINC000000897408    		 1 C18 H14 F4 N2 O4 S InChI=1S/C18H14F4N2O4S/c1
    -17(26,10-29(27,28)14-6-3
    -12(19)4-7-14)16(25)24-13
    -5-2-11(9-23)15(8-13)18(2
    0,21)22/h2-8,26H,10H2,1H3
    ,(H,24,25)/t17-/m1/s1;
    LKJPYSCBVHEWIU-QGZVFWFLSA-N    		 C[C@@](CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2cc
    c(c(c2)C(F)(F)F)C#N)O; C[C](O)(C[S](=O)(
    =O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)
    (F)F; CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2
    ccc(c(c2)C(F)(F)F)C#N)O; C[C@@](O)(C[S](
    =O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)
    C(F)(F)F; Fc1ccc(cc1)S(=O)(=O)CC(O)(C(=O
    )Nc2cc(c(C#N)cc2)C(F)(F)F)C    		 S-bicalutamide;
    (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide
    968
    0UA
    ZINC000098207872    		 2 C14 H7 Cl2 F N2 O4 S InChI=1S/C14H7Cl2FN2O4S/c
    15-10-5-8(6-11(16)12(10)2
    0)14-19-18-13(23-14)7-2-1
    -3-9(4-7)24(17,21)22/h1-6
    ,20H;
    QNTFSMWZVMUNMD-UHFFFAOYSA-N    		 Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3cccc(c3)[S](
    F)(=O)=O; FS(=O)(=O)c3cccc(c1nnc(o1)c2cc
    (Cl)c(O)c(Cl)c2)c3; c1cc(cc(c1)S(=O)(=O)
    F)c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl    		 3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride
    969
    0UB    		 0 C18 H32 O16 InChI=1S/C18H32O16/c19-1-
    7-10(23)14(27)17(5-21,33-
    7)31-3-9-12(25)15(28)18(6
    -22,34-9)30-2-8-11(24)13(
    26)16(29,4-20)32-8/h7-15,
    19-29H,1-6H2/t7-,8-,9-,10
    -,11-,12-,13+,14+,15+,16-
    ,17-,18-/m1/s1;
    ZFTFOHBYVDOAMH-XNOIKFDKSA-N    		 OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(OC
    [C@H]3O[C@](O)(CO)[C@@H](O)[C@@H]3O)[C@@
    H](O)[C@@H]2O)[C@@H](O)[C@@H]1O; O3C(COC
    1(OC(C(O)C1O)COC2(OC(CO)C(O)C2O)CO)CO)C(
    O)C(O)C3(O)CO; OC[CH]1O[C](CO)(OC[CH]2O[
    C](CO)(OC[CH]3O[C](O)(CO)[CH](O)[CH]3O)[
    CH](O)[CH]2O)[CH](O)[CH]1O; C(C1C(C(C(O1
    )(CO)OCC2C(C(C(O2)(CO)OCC3C(C(C(O3)(CO)O
    )O)O)O)O)O)O)O; C([C@@H]1[C@H]([C@@H]([C
    @](O1)(CO)OC[C@@H]2[C@H]([C@@H]([C@](O2)
    (CO)OC[C@@H]3[C@H]([C@@H]([C@](O3)(CO)O)
    O)O)O)O)O)O)O    		 beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranose;
    Levantriose
    970
    0UC
    ZINC000098207873    		 2 C14 H6 Br Cl2 F N2 O4 S InChI=1S/C14H6BrCl2FN2O4S
    /c15-9-2-1-7(25(18,22)23)
    5-8(9)14-20-19-13(24-14)6
    -3-10(16)12(21)11(17)4-6/
    h1-5,21H;
    KMBWJLSUKYOSGS-UHFFFAOYSA-N    		 c1cc(c(cc1S(=O)(=O)F)c2nnc(o2)c3cc(c(c(c
    3)Cl)O)Cl)Br; Oc1c(Cl)cc(cc1Cl)c2oc(nn2)
    c3cc(ccc3Br)[S](F)(=O)=O; FS(=O)(=O)c3cc
    c(Br)c(c1nnc(o1)c2cc(Cl)c(O)c(Cl)c2)c3    		 4-bromo-3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride
    971
    0UD
    CHEMBL5082034    		 4 C16 H26 N4 O InChI=1S/C16H26N4O/c1-6-1
    8-15(17)20-16(21)19-14-12
    (10(2)3)8-7-9-13(14)11(4)
    5/h7-11H,6H2,1-5H3,(H4,17
    ,18,19,20,21);
    ABOWUZLWUNTBAJ-UHFFFAOYSA-N    		 [H]/N=C(\NCC)/NC(=O)Nc1c(cccc1C(C)C)C(C)
    C; CCNC(=N)NC(=O)Nc1c(cccc1C(C)C)C(C)C;
    O=C(Nc1c(cccc1C(C)C)C(C)C)NC(=N)NCC    		 N-[2,6-di(propan-2-yl)phenyl]-N'-(N-ethylcarbamimidoyl)urea
    972
    0UE    		 7 C25 H45 Fe N6 O8 InChI=1S/C25H45N6O8.Fe/c1
    -21(32)29(37)18-9-3-6-16-
    27-22(33)12-14-25(36)31(3
    9)20-10-4-7-17-28-23(34)1
    1-13-24(35)30(38)19-8-2-5
    -15-26;/h2-20,26H2,1H3,(H
    ,27,33)(H,28,34);/q-3;+3;
    SRMBQCVUAVULDJ-UHFFFAOYSA-N    		 CC1=O|[Fe]2|345|O=C(CCC(=O)NCCCCC[N@@](O
    2)C(=O|3)CCC(=O)NCCCCC[N@]1O4)N(CCCCCN)O
    5; O=C2NCCCCCN5O[Fe]314(ON(C(=O1)CC2)CCC
    CCNC(=O)CCC(=O3)N(O4)CCCCCN)O=C5C; CC1=O
    [Fe]2345O=C(CCC(=O)NCCCCCN1O2)N(O3)CCCCC
    NC(=O)CCC(=O4)N(O5)CCCCCN; CC1=O|[Fe]2|3
    45|O=C(CCC(=O)NCCCCC[N](O2)C(=O|3)CCC(=O
    )NCCCCC[N]1O4)N(CCCCCN)O5    		 Ferrioxamine B
    973
    0UF    		 1 C26 H33 N3 O6 S2 InChI=1S/C26H33N3O6S2/c1-
    3-5-16-28-24(30)20(25(31)
    29(26(28)36)17-6-4-2)12-7
    -10-15-23-27(18-11-19-37(
    32,33)34)21-13-8-9-14-22(
    21)35-23/h7-10,12-15H,3-6
    ,11,16-19H2,1-2H3,(H,32,3
    3,34);
    SKDUSRXOWAXOCO-UHFFFAOYSA-N    		 CCCCN1C(=O)C(=CC=CC=C2N(c3ccccc3O2)CCCS(
    =O)(=O)O)C(=O)N(C1=S)CCCC; CCCCN1C(=O)C(
    =CC=CC=C2Oc3ccccc3N2CCC[S](O)(=O)=O)C(=O
    )N(CCCC)C1=S; O=S(=O)(O)CCCN1c3ccccc3O/C
    1=C\C=C\C=C2\C(=O)N(C(=S)N(C2=O)CCCC)CCC
    C; CCCCN1C(=O)C(=C/C=C\C=C/2Oc3ccccc3N/2
    CCC[S](O)(=O)=O)C(=O)N(CCCC)C1=S    		 3-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl]propane-1-sulfonic acid
    974
    0UH    		 0 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    8-7-9(14-10(17)13-8)15(3-
    12-7)6-1-4(16)5(22-6)2-21
    -23(18,19)20/h3-6,16H,1-2
    H2,(H2,18,19,20)(H3,11,13
    ,14,17)/t4-,5+,6+/m0/s1;
    GEQDRKVFKBSPSW-KVQBGUIXSA-N    		 C1C(C(OC1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)
    (O)O)O; C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(
    NC(=O)N=C32)N)COP(=O)(O)O)O; P(OCC1OC(CC
    1O)N2C=3C(N=C2)=C(NC(=O)N=3)N)(O)(=O)O;
    NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO[P](O
    )(O)=O)O3)C2=NC(=O)N1; NC1=C2N=CN([CH]3C
    [CH](O)[CH](CO[P](O)(O)=O)O3)C2=NC(=O)N1    		 2'-deoxy-2-oxoadenosine 5'-(dihydrogen phosphate)
    975
    0UI
    CHEMBL5077731    		 1 C11 H7 N O2 S InChI=1S/C11H7NO2S/c13-6-
    1-2-7-9(5-6)8-3-4-15-11(8
    )12-10(7)14/h1-5,13H,(H,1
    2,14);
    UYVFDEFXTXVVAF-UHFFFAOYSA-N    		 Oc1ccc2C(=O)Nc3sccc3c2c1; c1cc2c(cc1O)-c
    3ccsc3NC2=O    		 8-oxidanyl-4~{H}-thieno[2,3-c]isoquinolin-5-one
    976
    0UJ
    CHEMBL2206059
    ZINC000072315830    		 2 C17 H21 N5 O2 S InChI=1S/C17H21N5O2S/c1-2
    5(23,24)20-9-15-21-13-8-1
    9-17-12(4-5-18-17)16(13)2
    2(15)14-7-10-2-3-11(14)6-
    10/h4-5,8,10-11,14,20H,2-
    3,6-7,9H2,1H3,(H,18,19)/t
    10-,11+,14+/m0/s1;
    IQHKHGHDPGFXAV-MISXGVKJSA-N    		 CS(=O)(=O)NCc1nc2cnc3c(c2n1C4CC5CCC4C5)c
    c[nH]3; O=S(=O)(NCc3nc2cnc1nccc1c2n3C5CC
    4CCC5C4)C; C[S](=O)(=O)NCc1nc2cnc3[nH]cc
    c3c2n1[C@@H]4C[C@H]5CC[C@@H]4C5; C[S](=O
    )(=O)NCc1nc2cnc3[nH]ccc3c2n1[CH]4C[CH]5C
    C[CH]4C5; CS(=O)(=O)NCc1nc2cnc3c(c2n1[C@
    @H]4C[C@H]5CC[C@@H]4C5)cc[nH]3    		 N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide
    977
    0UK
    ZINC000263621269    		 1 C45 H62 N4 O14 InChI=1S/C45H62N4O14/c1-2
    1-36-24(10-13-30(52)53)41
    (3,4)28(47-36)18-27-23(9-
    12-29(50)51)43(6,19-34(60
    )61)39(46-27)22(2)37-25(1
    1-14-31(54)55)44(7,20-35(
    62)63)45(8,49-37)40-26(17
    -33(58)59)42(5,38(21)48-4
    0)16-15-32(56)57/h18,21,2
    3-26,36,40,47H,9-17,19-20
    H2,1-8H3,(H,50,51)(H,52,5
    3)(H,54,55)(H,56,57)(H,58
    ,59)(H,60,61)(H,62,63)/b2
    8-18-,39-22-/t21-,23-,24+
    ,25-,26+,36-,40-,42-,43+,
    44+,45+/m1/s1;
    YHLYHOGUCOLFRO-ZWMNGWNLSA-N    		 C[C@@H]1[C@@H]2[C@@H](C(/C(=C/C3=N/C(=C(
    \C4=N[C@@]([C@H]5[C@@H]([C@@](C1=N5)(C)C
    CC(=O)O)CC(=O)O)([C@@]([C@@H]4CCC(=O)O)(
    C)CC(=O)O)C)/C)/[C@@]([C@@H]3CCC(=O)O)(C
    )CC(=O)O)/N2)(C)C)CCC(=O)O; CC1C2C(C(C(=
    CC3=NC(=C(C4=NC(C5C(C(C1=N5)(C)CCC(=O)O)
    CC(=O)O)(C(C4CCC(=O)O)(C)CC(=O)O)C)C)C(C
    3CCC(=O)O)(C)CC(=O)O)N2)(C)C)CCC(=O)O; C
    [C@@H]1[C@H]2NC(=C\C3=NC(=C(C)/C4=N[C@@]
    (C)([C@@H]5N=C1[C@](C)(CCC(O)=O)[C@H]5CC
    (O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)\
    [C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O)/C(C)(C
    )[C@H]2CCC(O)=O; C[CH]1[CH]2NC(=CC3=NC(=
    C(C)C4=N[C](C)([CH]5N=C1[C](C)(CCC(O)=O)
    [CH]5CC(O)=O)[C](C)(CC(O)=O)[CH]4CCC(O)=
    O)[C](C)(CC(O)=O)[CH]3CCC(O)=O)C(C)(C)[C
    H]2CCC(O)=O
    978
    0UL
    ZINC000095921352    		 2 C11 H9 N5 InChI=1S/C11H9N5/c12-11-1
    4-10-6-13-9(7-16(10)15-11
    )8-4-2-1-3-5-8/h1-7H,(H2,
    12,15);
    NKIXJKQWFAULJD-UHFFFAOYSA-N    		 Nc1nn2cc(ncc2n1)c3ccccc3; n1c(cn2nc(nc2c
    1)N)c3ccccc3; c1ccc(cc1)c2cn3c(cn2)nc(n3
    )N    		 6-phenyl[1,2,4]triazolo[1,5-a]pyrazin-2-amine
    979
    0UM
    CHEMBL3414624
    ZINC000095921230    		 1 C18 H29 N7 O5 InChI=1S/C18H29N7O5/c1-2-
    5-21-9(3-4-10(19)18(28)29
    )6-11-13(26)14(27)17(30-1
    1)25-8-24-12-15(20)22-7-2
    3-16(12)25/h7-11,13-14,17
    ,21,26-27H,2-6,19H2,1H3,(
    H,28,29)(H2,20,22,23)/t9-
    ,10-,11+,13+,14+,17+/m0/s
    1;
    ZDIZXAAADLAUDS-GTAFEMJLSA-N    		 CCCN[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H
    ]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; CCC
    N[C@@H](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H](
    [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; CCCN
    C(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3
    N)O)O; CCCN[CH](CC[CH](N)C(O)=O)C[CH]1O[
    CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; O=C(
    O)C(N)CCC(NCCC)CC3OC(n2cnc1c(ncnc12)N)C(
    O)C3O    		 (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-(propylamino)hexanoic acid
    980
    0UN
    CHEMBL1229592
    ZINC000052509385    		 3 C25 H27 Cl N6 O3 InChI=1S/C25H27ClN6O3/c1-
    4-23(33)28-17-6-5-7-19(14
    -17)35-24-20(26)16-27-25(
    30-24)29-21-9-8-18(15-22(
    21)34-3)32-12-10-31(2)11-
    13-32/h4-9,14-16H,1,10-13
    H2,2-3H3,(H,28,33)(H,27,2
    9,30);
    ITTRLTNMFYIYPA-UHFFFAOYSA-N    		 COc1cc(ccc1Nc2ncc(Cl)c(Oc3cccc(NC(=O)C=C
    )c3)n2)N4CCN(C)CC4; O=C(\C=C)Nc4cccc(Oc1
    nc(ncc1Cl)Nc2ccc(cc2OC)N3CCN(C)CC3)c4; C
    N1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)Oc4c
    ccc(c4)NC(=O)C=C)Cl    		 N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
    981
    0UO
    ZINC000034409357    		 0 C12 H14 N2 O3 InChI=1S/C12H14N2O3/c1-17
    -10-4-2-3-9-11(10)7(6-14-
    9)5-8(13)12(15)16/h2-4,6,
    8,14H,5,13H2,1H3,(H,15,16
    )/t8-/m0/s1;
    VYXPKRIKQJEAOO-QMMMGPOBSA-N    		 COc1cccc2[nH]cc(C[C@H](N)C(O)=O)c12; COc
    1cccc2c1c(c[nH]2)C[C@@H](C(=O)O)N; COc1c
    ccc2c1c(c[nH]2)CC(C(=O)O)N; COc1cccc2[nH
    ]cc(C[CH](N)C(O)=O)c12; O=C(O)C(N)Cc2c1c
    (cccc1OC)nc2    		 4-methoxy-L-tryptophan
    982
    0UP
    CHEMBL2177470
    ZINC000068199981    		 1 C24 H32 F N3 O4 S InChI=1S/C24H32FN3O4S/c1-
    17(2)32-23-12-19(8-9-22(2
    3)29)15-27-11-10-24(14-18
    (27)3)16-26(4)33(30,31)28
    (24)21-7-5-6-20(25)13-21/
    h5-9,12-13,17-18,29H,10-1
    1,14-16H2,1-4H3/t18-,24+/
    m0/s1;
    UICGCQDWRACUBV-MHECFPHRSA-N    		 CC(C)Oc1cc(CN2CC[C]3(C[CH]2C)CN(C)[S](=O
    )(=O)N3c4cccc(F)c4)ccc1O; Fc4cccc(N3C1(C
    CN(C(C)C1)Cc2ccc(O)c(OC(C)C)c2)CN(C)S3(=
    O)=O)c4; C[C@H]1C[C@]2(CCN1Cc3ccc(c(c3)O
    C(C)C)O)CN(S(=O)(=O)N2c4cccc(c4)F)C; CC(
    C)Oc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(C)[S](=
    O)(=O)N3c4cccc(F)c4)ccc1O; CC1CC2(CCN1Cc
    3ccc(c(c3)OC(C)C)O)CN(S(=O)(=O)N2c4cccc(
    c4)F)C    		 4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol
    983
    0UQ
    CHEMBL2177473
    ZINC000068153166    		 1 C24 H32 F N3 O3 S InChI=1S/C24H32FN3O3S/c1-
    18(2)31-23-10-5-7-20(13-2
    3)16-27-12-11-24(15-19(27
    )3)17-26(4)32(29,30)28(24
    )22-9-6-8-21(25)14-22/h5-
    10,13-14,18-19H,11-12,15-
    17H2,1-4H3/t19-,24+/m0/s1;
    CVPXZTQJPHYLAQ-YADARESESA-N    		 CC(C)Oc1cccc(CN2CC[C]3(C[CH]2C)CN(C)[S](
    =O)(=O)N3c4cccc(F)c4)c1; CC(C)Oc1cccc(CN
    2CC[C@@]3(C[C@@H]2C)CN(C)[S](=O)(=O)N3c4
    cccc(F)c4)c1; C[C@H]1C[C@]2(CCN1Cc3cccc(
    c3)OC(C)C)CN(S(=O)(=O)N2c4cccc(c4)F)C; C
    C1CC2(CCN1Cc3cccc(c3)OC(C)C)CN(S(=O)(=O)
    N2c4cccc(c4)F)C; Fc4cccc(N3C1(CCN(C(C)C1
    )Cc2cccc(OC(C)C)c2)CN(C)S3(=O)=O)c4    		 (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
    984
    0UR    		 17 C52 H76 O5 InChI=1S/C52H76O5/c1-11-1
    2-13-14-15-16-17-18-19-30
    -50(56)57-38-44(49(55)35-
    48-43(6)34-46(54)37-52(48
    ,9)10)29-23-28-40(3)25-21
    -20-24-39(2)26-22-27-41(4
    )31-32-47-42(5)33-45(53)3
    6-51(47,7)8/h19-33,45-47,
    53-54H,11-18,34-38H2,1-10
    H3/b21-20+,26-22+,28-23+,
    30-19-,32-31+,39-24+,40-2
    5+,41-27+,44-29+/t45-,46+
    ,47-/m0/s1;
    UERRVASYDCUNEJ-DHYZAJTQSA-N    		 CCCCCCCCCC=CC(=O)OCC(=CC=CC(=CC=CC=C(C)C
    =CC=C(C)C=CC1C(=CC(CC1(C)C)O)C)C)C(=O)CC
    2=C(CC(CC2(C)C)O)C; CCCCCCCCC/C=C\C(=O)O
    C/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\
    C=C\[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C)/C(=
    O)CC2=C(C[C@H](CC2(C)C)O)C; CCCCCCCCCC=C
    C(=O)OCC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=
    C[CH]1C(=C[CH](O)CC1(C)C)C)C(=O)CC2=C(C)
    C[CH](O)CC2(C)C; CCCCCCCCC\C=C/C(=O)OC\C
    (=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C
    /[C@H]1C(=C[C@H](O)CC1(C)C)C)C(=O)CC2=C(
    C)C[C@@H](O)CC2(C)C    		 Siphonein
    985
    0US
    CHEMBL2172322    		 1 C30 H39 N5 O4 S InChI=1S/C30H39N5O4S/c1-2
    -15-31-40(38,39)26-8-6-7-
    24(19-26)29(37)33-30-32-2
    7-18-23(20-34-16-4-3-5-17
    -34)11-14-28(27)35(30)25-
    12-9-22(21-36)10-13-25/h2
    ,6-8,11,14,18-19,22,25,31
    ,36H,1,3-5,9-10,12-13,15-
    17,20-21H2,(H,32,33,37)/t
    22-,25+;
    LWJAHJMKAARBCO-WZJNIGMMSA-N    		 OC[CH]1CC[CH](CC1)n2c(NC(=O)c3cccc(c3)[S
    ](=O)(=O)NCC=C)nc4cc(CN5CCCCC5)ccc24; O=
    S(=O)(NC/C=C)c1cccc(c1)C(=O)Nc2nc4cc(ccc
    4n2C3CCC(CO)CC3)CN5CCCCC5; OC[C@@H]1CC[C
    @@H](CC1)n2c(NC(=O)c3cccc(c3)[S](=O)(=O)
    NCC=C)nc4cc(CN5CCCCC5)ccc24; C=CCNS(=O)(
    =O)c1cccc(c1)C(=O)Nc2nc3cc(ccc3n2C4CCC(C
    C4)CO)CN5CCCCC5    		 N-{1-[cis-4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl}-3-(prop-2-en-1-ylsulfamoyl)benzamide
    986
    0UT
    CHEMBL578171
    ZINC000006645452    		 2 C14 H12 O3 InChI=1S/C14H12O3/c15-13(
    16)14(17,11-7-3-1-4-8-11)
    12-9-5-2-6-10-12/h1-10,17
    H,(H,15,16);
    UKXSKSHDVLQNKG-UHFFFAOYSA-N    		 c1ccc(cc1)C(c2ccccc2)(C(=O)O)O; OC(=O)C(
    O)(c1ccccc1)c2ccccc2; O=C(O)C(O)(c1ccccc
    1)c2ccccc2    		 hydroxy(diphenyl)acetic acid;
    Benzillic acid
    987
    0UU
    CHEMBL2172323    		 1 C28 H34 N4 O3 InChI=1S/C28H34N4O3/c1-35
    -27(34)22-11-13-23(14-12-
    22)32-25-18-20(19-31-16-6
    -3-7-17-31)10-15-24(25)29
    -28(32)30-26(33)21-8-4-2-
    5-9-21/h2,4-5,8-10,15,18,
    22-23H,3,6-7,11-14,16-17,
    19H2,1H3,(H,29,30,33)/t22
    -,23+;
    NFTRTTWPZBZTLY-ZRZAMGCNSA-N    		 O=C(OC)C5CCC(n2c(nc1ccc(cc12)CN3CCCCC3)N
    C(=O)c4ccccc4)CC5; COC(=O)C1CCC(CC1)n2c3
    cc(ccc3nc2NC(=O)c4ccccc4)CN5CCCCC5; COC(
    =O)[C@@H]1CC[C@@H](CC1)n2c(NC(=O)c3ccccc
    3)nc4ccc(CN5CCCCC5)cc24; COC(=O)[CH]1CC[
    CH](CC1)n2c(NC(=O)c3ccccc3)nc4ccc(CN5CCC
    CC5)cc24    		 methyl cis-4-[2-(benzoylamino)-6-(piperidin-1-ylmethyl)-1H-benzimidazol-1-yl]cyclohexanecarboxylate
    988
    0UV
    CHEMBL2172308    		 1 C33 H44 F N5 O3 InChI=1S/C33H44FN5O3/c1-2
    1(2)35-30(40)24-8-12-27(1
    3-9-24)39-29-19-22(20-38-
    17-15-25(16-18-38)33(3,4)
    42)5-14-28(29)36-32(39)37
    -31(41)23-6-10-26(34)11-7
    -23/h5-7,10-11,14,19,21,2
    4-25,27,42H,8-9,12-13,15-
    18,20H2,1-4H3,(H,35,40)(H
    ,36,37,41)/t24-,27+;
    WSTUJEXAPHIEIM-FEGDYQJNSA-N    		 CC(C)NC(=O)C1CCC(CC1)N2c3cc(ccc3NC2=NC(=
    O)c4ccc(cc4)F)CN5CCC(CC5)C(C)(C)O; CC(C)
    NC(=O)[CH]1CC[CH](CC1)N2C(Nc3ccc(CN4CC[C
    H](CC4)C(C)(C)O)cc23)=NC(=O)c5ccc(F)cc5;
    CC(C)NC(=O)[C@H]1CC[C@H](CC1)N2C(Nc3ccc
    (CN4CC[C@H](CC4)C(C)(C)O)cc23)=NC(=O)c5c
    cc(F)cc5; CC(C)NC(=O)C1CCC(CC1)N\2c3cc(c
    cc3N/C2=N\C(=O)c4ccc(cc4)F)CN5CCC(CC5)C(
    C)(C)O; Fc1ccc(cc1)C(=O)\N=C3/Nc2ccc(cc2
    N3C4CCC(C(=O)NC(C)C)CC4)CN5CCC(CC5)C(O)(
    C)C    		 4-fluoro-N-{(2E)-6-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-1-[cis-4-(propan-2-ylcarbamoyl)cyclohexyl]-1,3-dihydro-2H-benzimidazol-2-ylidene}benzamide
    989
    0UW
    CHEMBL93815
    ZINC000018182337    		 1 C8 H7 N3 O InChI=1S/C8H7N3O/c12-8-9-
    7(10-11-8)6-4-2-1-3-5-6/h
    1-5H,(H2,9,10,11,12);
    FFSXNTGAFSVILG-UHFFFAOYSA-N    		 c1ccc(cc1)C2=NNC(=O)N2; O=C1NC(=NN1)c1cc
    ccc1; O=C1NN=C(N1)c2ccccc2    		 5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
    990
    0UX    		 1 C23 H31 N7 O InChI=1S/C23H31N7O/c1-25-
    22-27-17-7-16-18(28-21(24
    )30-20(16)31)15(19(17)29-
    22)2-3-26-11-23-8-12-4-13
    (9-23)6-14(5-12)10-23/h7,
    12-14,26H,2-6,8-11H2,1H3,
    (H2,25,27,29)(H3,24,28,30
    ,31)/t12-,13+,14-,23-;
    HJDZMDZEUQKVPL-CAUGRDAOSA-N    		 CNc1[nH]c2cc3c(c(c2n1)CCNCC45CC6CC(C4)CC
    (C6)C5)N=C(NC3=O)N; CNc1[nH]c2cc3C(=O)NC
    (=Nc3c(CCNCC45CC6CC(CC(C6)C4)C5)c2n1)N;
    O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCC46CC5CC
    (C4)CC(C5)C6)NC    		 6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    991
    0UZ
    ZINC000008377559    		 0 C8 H8 Cl N O3 InChI=1S/C8H8ClNO3/c9-5-3
    -4(1-2-6(5)11)7(10)8(12)1
    3/h1-3,7,11H,10H2,(H,12,1
    3)/t7-/m1/s1;
    FLZDFFKRJPLFGS-SSDOTTSWSA-N    		 Clc1cc(ccc1O)C(C(=O)O)N; c1cc(c(cc1C(C(=
    O)O)N)Cl)O; c1cc(c(cc1[C@H](C(=O)O)N)Cl)
    O; N[CH](C(O)=O)c1ccc(O)c(Cl)c1; N[C@@H]
    (C(O)=O)c1ccc(O)c(Cl)c1    		 (2R)-amino(3-chloro-4-hydroxyphenyl)ethanoic acid
    992
    0V0    		 1 C21 H21 N2 O2 InChI=1S/C21H20N2O2/c1-2-
    24-21-13-20(8-7-18(21)14-
    22)25-11-3-4-16-5-6-17-9-
    10-23-15-19(17)12-16/h5-1
    0,12-13,15H,2,11,14,22H2,
    1H3/p+1;
    LQPNDHUHBKXZAG-UHFFFAOYSA-O    		 CCOc1cc(ccc1C[NH3+])OCC#Cc2ccc3ccncc3c2;
    O(c3c(ccc(OCC#Cc1cc2c(cc1)ccnc2)c3)C[NH
    3+])CC; CCOc1cc(OCC#Cc2ccc3ccncc3c2)ccc1
    C[NH3+]    		 (2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}phenyl)methanaminium
    993
    0V1
    ZINC000003860246    		 1 C4 H10 O3 InChI=1S/C4H10O3/c5-2-1-4
    (7)3-6/h4-7H,1-3H2/t4-/m0
    /s1;
    ARXKVVRQIIOZGF-BYPYZUCNSA-N    		 C(CO)[C@@H](CO)O; OCC[C@H](O)CO; OCC[CH]
    (O)CO; C(CO)C(CO)O    		 (2~{S})-butane-1,2,4-triol;
    (S)-1,2,4-butanentriol
    994
    0V2    		 1 C33 H35 N7 O InChI=1S/C33H35N7O/c1-35-
    33-37-28-19-27-29(38-32(3
    4)40-31(27)41)26(30(28)39
    -33)17-18-36-20-23-11-9-2
    1(10-12-23)7-8-22-13-15-2
    5(16-14-22)24-5-3-2-4-6-2
    4/h2-6,13-16,19,21,23,36H
    ,9-12,17-18,20H2,1H3,(H2,
    35,37,39)(H3,34,38,40,41)
    /t21-,23-;
    MEAOCIHCGKYHPF-AFARHQOCSA-N    		 CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCC(CC4)C#Cc
    5ccc(cc5)c6ccccc6)N=C(NC3=O)N; O=C2c3cc1
    nc(nc1c(c3N=C(N)N2)CCNCC6CCC(C#Cc5ccc(c4
    ccccc4)cc5)CC6)NC; CNc1[nH]c2cc3C(=O)NC(
    =Nc3c(CCNC[C@@H]4CC[C@H](CC4)C#Cc5ccc(cc
    5)c6ccccc6)c2n1)N; CNc1[nH]c2cc3C(=O)NC(
    =Nc3c(CCNC[CH]4CC[CH](CC4)C#Cc5ccc(cc5)c
    6ccccc6)c2n1)N    		 6-amino-4-[2-({[trans-4-(biphenyl-4-ylethynyl)cyclohexyl]methyl}amino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    995
    0V3    		 2 C26 H30 N8 O InChI=1S/C26H30N8O/c1-28-
    26-31-21-13-20-22(32-25(2
    7)34-24(20)35)19(23(21)33
    -26)10-12-30-15-18-8-5-16
    (6-9-18)4-7-17-3-2-11-29-
    14-17/h2-3,11,13-14,16,18
    ,30H,5-6,8-10,12,15H2,1H3
    ,(H2,28,31,33)(H3,27,32,3
    4,35)/t16-,18-;
    UUKLQSWLBLNLAR-SAABIXHNSA-N    		 CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNC[C@@H]4CC
    [C@H](CC4)C#Cc5cccnc5)c2n1)N; CNc1[nH]c2
    cc3C(=O)NC(=Nc3c(CCNC[CH]4CC[CH](CC4)C#C
    c5cccnc5)c2n1)N; O=C2c3cc1nc(nc1c(c3N=C(
    N)N2)CCNCC5CCC(C#Cc4cccnc4)CC5)NC; CNc1[
    nH]c2cc3c(c(c2n1)CCNCC4CCC(CC4)C#Cc5cccn
    c5)N=C(NC3=O)N    		 6-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylethynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    996
    0V4    		 2 C27 H44 O8 InChI=1S/C27H44O8/c1-13(2
    )16-8-9-27(4)10-18-15(12-
    33-5)6-7-17(18)14(3)21(29
    )25(20(16)27)35-26-24(32)
    23(31)22(30)19(11-28)34-2
    6/h10,13-15,17,19,21-26,2
    8-32H,6-9,11-12H2,1-5H3/b
    18-10-/t14-,15-,17+,19-,2
    1-,22-,23+,24-,25-,26-,27
    -/m1/s1;
    ZKINNMSFCCOPQI-MKYFCGQTSA-N    		 COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H
    ](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H
    ]3O)C4=C(CC[C@]4(C)\C=C1\2)C(C)C; CC1C2C
    CC(C2=CC3(CCC(=C3C(C1O)OC4C(C(C(C(O4)CO)
    O)O)O)C(C)C)C)COC; COC[CH]1CC[CH]2[CH](C
    )[CH](O)[CH](O[CH]3O[CH](CO)[CH](O)[CH](
    O)[CH]3O)C4=C(CC[C]4(C)C=C12)C(C)C; O(C3
    C1=C(C(C)C)CCC1(C=C2C(COC)CCC2C(C3O)C)C)
    C4OC(C(O)C(O)C4O)CO; C[C@@H]1[C@@H]\2CC[
    C@@H](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)
    O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)
    O)O)O)C(C)C)C)COC    		 (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-glucopyranoside;
    16-O-Me-Fusicoccin H
    997
    0V5
    CHEMBL1941138
    DB01733
    ZINC000006491507    		 21 C3 H7 O6 P InChI=1S/C3H7O6P/c1-2(3(4
    )5)9-10(6,7)8/h2H,1H3,(H,
    4,5)(H2,6,7,8)/t2-/m1/s1;
    CSZRNWHGZPKNKY-UWTATZPHSA-N    		 C[C@H](C(=O)O)OP(=O)(O)O; C[CH](O[P](O)(
    O)=O)C(O)=O; C[C@@H](O[P](O)(O)=O)C(O)=O
    ; O=P(OC(C(=O)O)C)(O)O; CC(C(=O)O)OP(=O)
    (O)O    		 (2R)-2-(phosphonooxy)propanoic acid
    998
    0V6
    CHEMBL2151181
    ZINC000095571882    		 2 C18 H17 Cl N4 O S InChI=1S/C18H17ClN4OS/c1-
    4-5-11-6-12(10-21-9-11)14
    -7-13(19)16(25-14)18(2)8-
    15(24)23(3)17(20)22-18/h6
    -7,9-10H,8H2,1-3H3,(H2,20
    ,22)/t18-/m0/s1;
    IJYPXSRDUPWKPB-SFHVURJKSA-N    		 CC#Cc1cc(cnc1)c2cc(c(s2)C3(CC(=O)N(C(=N)
    N3)C)C)Cl; O=C3N(C(=[N@H])NC(c1sc(cc1Cl)
    c2cc(C#CC)cnc2)(C)C3)C; CC#Cc1cncc(c1)c2
    sc(c(Cl)c2)[C]3(C)CC(=O)N(C)C(=N)N3; CC#
    Cc1cncc(c1)c2sc(c(Cl)c2)[C@]3(C)CC(=O)N(
    C)C(=N)N3; [H]/N=C\1/NC(CC(=O)N1C)(C)c2c
    (cc(s2)c3cc(cnc3)C#CC)Cl    		 (2Z,6S)-6-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2-imino-3,6-dimethyltetrahydropyrimidin-4(1H)-one
    999
    0V7
    ZINC000083359632    		 1 C9 H12 F N O3 S InChI=1S/C9H12FNO3S/c10-9
    -3-1-2-8(6-9)7-11-4-5-15(
    12,13)14/h1-3,6,11H,4-5,7
    H2,(H,12,13,14);
    YAVXRLCPJYFRHJ-UHFFFAOYSA-N    		 c1cc(cc(c1)F)CNCCS(=O)(=O)O; Fc1cc(ccc1)
    CNCCS(=O)(=O)O; O[S](=O)(=O)CCNCc1cccc(F
    )c1    		 2-[(3-fluorobenzyl)amino]ethanesulfonic acid
    1000
    0V8
    ZINC000098207878    		 1 C9 H12 Br N O3 S InChI=1S/C9H12BrNO3S/c10-
    9-3-1-2-8(6-9)7-11-4-5-15
    (12,13)14/h1-3,6,11H,4-5,
    7H2,(H,12,13,14);
    ZPPIYSKMLNAVOI-UHFFFAOYSA-N    		 O[S](=O)(=O)CCNCc1cccc(Br)c1; c1cc(cc(c1
    )Br)CNCCS(=O)(=O)O; Brc1cc(ccc1)CNCCS(=O
    )(=O)O    		 2-[(3-bromobenzyl)amino]ethanesulfonic acid
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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