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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
    8401
    6U5
    CHEMBL2098221
    ZINC000084687307    		 6 C12 H17 N3 O2 S InChI=1S/C12H17N3O2S/c1-3
    -4-7-18(16,17)14-11-6-5-1
    0-9-13-15(2)12(10)8-11/h5
    -6,8-9,14H,3-4,7H2,1-2H3;
    DDWBORAVXJGWPK-UHFFFAOYSA-N    		 CCCCS(=O)(=O)Nc1ccc2cnn(c2c1)C; CCCC[S](
    =O)(=O)Nc1ccc2cnn(C)c2c1    		 ~{N}-(1-methylindazol-6-yl)butane-1-sulfonamide
    8402
    6U6
    CHEMBL4069423
    ZINC000004219237    		 2 C10 H8 Cl N O2 S InChI=1S/C10H8ClNO2S/c11-
    6-1-2-8-7(5-6)12-9(15-8)3
    -4-10(13)14/h1-2,5H,3-4H2
    ,(H,13,14);
    UMBLVHSXXWQLDL-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)nc(s2)CCC(=O)O; OC(=O)CCc1s
    c2ccc(Cl)cc2n1    		 3-(5-chloranyl-1,3-benzothiazol-2-yl)propanoic acid
    8403
    6U7
    CHEMBL5315582
    ZINC000575624003    		 1 C23 H21 N3 O3 InChI=1S/C23H21N3O3/c1-15
    -11-17(29-16-7-5-4-6-8-16
    )9-10-19(15)26-23-18-12-2
    1(27-2)22(28-3)13-20(18)2
    4-14-25-23/h4-14H,1-3H3,(
    H,24,25,26);
    PEKZLFZZBGBOPJ-UHFFFAOYSA-N    		 Cc1cc(ccc1Nc2c3cc(c(cc3ncn2)OC)OC)Oc4ccc
    cc4; COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3C)c
    2cc1OC    		 6,7-dimethoxy-~{N}-(2-methyl-4-phenoxy-phenyl)quinazolin-4-amine
    8404
    6U8
    ZINC000001552220    		 0 C25 H33 Br N2 O2 InChI=1S/C25H33BrN2O2/c1-
    19(2)25(18-27,21-9-6-7-10
    -22(21)26)14-8-15-28(3)16
    -13-20-11-12-23(29-4)24(1
    7-20)30-5/h6-7,9-12,17,19
    H,8,13-16H2,1-5H3/t25-/m1
    /s1;
    KXOBUGZMWSPKEA-RUZDIDTESA-N    		 CC(C)[C@@](CCCN(C)CCc1ccc(c(c1)OC)OC)(C#
    N)c2ccccc2Br; COc1ccc(CCN(C)CCC[C](C#N)(
    C(C)C)c2ccccc2Br)cc1OC; CC(C)C(CCCN(C)CC
    c1ccc(c(c1)OC)OC)(C#N)c2ccccc2Br; COc1cc
    c(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccccc2Br)c
    c1OC    		 (2~{R})-2-(2-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile
    8405
    6U9
    CHEMBL255033
    ZINC000019632718    		 1 C21 H26 N2 O7 InChI=1S/C21H26N2O7/c1-12
    (2)30-21(25)18-14(4)22-13
    (3)17(20(24)29-10-9-28-5)
    19(18)15-7-6-8-16(11-15)2
    3(26)27/h6-8,11-12,19,22H
    ,9-10H2,1-5H3/t19-/m0/s1;
    UIAGMCDKSXEBJQ-IBGZPJMESA-N    		 COCCOC(=O)C1=C(C)NC(=C([C@H]1c2cccc(c2)[
    N+]([O-])=O)C(=O)OC(C)C)C; CC1=C(C(C(=C(
    N1)C)C(=O)OC(C)C)c2cccc(c2)[N+](=O)[O-])
    C(=O)OCCOC; CC1=C([C@@H](C(=C(N1)C)C(=O)
    OC(C)C)c2cccc(c2)[N+](=O)[O-])C(=O)OCCOC
    ; COCCOC(=O)C1=C(C)NC(=C([CH]1c2cccc(c2)
    [N+]([O-])=O)C(=O)OC(C)C)C    		 nimodipine;
    ~{O}3-(2-methoxyethyl) ~{O}5-propan-2-yl (4~{S})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
    8406
    6UA
    ZINC000004261768    		 2 C4 H5 N3 O2 InChI=1S/C4H5N3O2/c5-2-1-
    3(8)7-4(9)6-2/h1H2,(H3,5,
    6,7,8,9);
    BLOCGUWRFAOSFW-UHFFFAOYSA-N    		 C1C(=NC(=O)NC1=O)N; O=C1NC(=O)N=C(N)C1;
    NC1=NC(=O)NC(=O)C1    		 6-aminopyrimidine-2,4(3H,5H)-dione
    8407
    6UB
    CHEMBL2111097
    DB09237
    ZINC000100001964    		 3 C20 H25 Cl N2 O5 InChI=1S/C20H25ClN2O5/c1-
    4-28-20(25)18-15(11-27-10
    -9-22)23-12(2)16(19(24)26
    -3)17(18)13-7-5-6-8-14(13
    )21/h5-8,17,23H,4,9-11,22
    H2,1-3H3/t17-/m0/s1;
    HTIQEAQVCYTUBX-KRWDZBQOSA-N    		 CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)
    C)COCCN; CCOC(=O)C1=C(NC(=C([C@@H]1c2ccc
    cc2Cl)C(=O)OC)C)COCCN; CCOC(=O)C1=C(COCC
    N)NC(=C([C@@H]1c2ccccc2Cl)C(=O)OC)C; CCO
    C(=O)C1=C(COCCN)NC(=C([CH]1c2ccccc2Cl)C(
    =O)OC)C    		 amlodipine;
    ~{O}3-ethyl ~{O}5-methyl (4~{S})-2-(2-azanylethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
    8408
    6UC
    ZINC000143032464    		 3 C22 H29 Br N2 O5 InChI=1S/C22H29BrN2O5/c1-
    6-30-22(27)20-17(13-29-12
    -11-25(3)4)24-14(2)18(21(
    26)28-5)19(20)15-9-7-8-10
    -16(15)23/h7-10,19,24H,6,
    11-13H2,1-5H3/t19-/m1/s1;
    XCBGSNNUPRHJGR-LJQANCHMSA-N    		 CCOC(=O)C1=C(NC(=C(C1c2ccccc2Br)C(=O)OC)
    C)COCCN(C)C; CCOC(=O)C1=C(NC(=C([C@H]1c2
    ccccc2Br)C(=O)OC)C)COCCN(C)C; CCOC(=O)C1
    =C(COCCN(C)C)NC(=C([CH]1c2ccccc2Br)C(=O)
    OC)C; CCOC(=O)C1=C(COCCN(C)C)NC(=C([C@H]
    1c2ccccc2Br)C(=O)OC)C    		 O3-ethyl O5-methyl (4R)-4-(2-bromophenyl)-2-[2-(dimethylamino)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
    8409
    6UD    		 2 C11 H20 N4 O7 InChI=1S/C11H20N4O7/c1-4(
    16)14-8-5(17)2-7(11(20)21
    )22-10(8)9(19)6(18)3-13-1
    5-12/h2,5-6,8-10,13,15,17
    -19H,3,12H2,1H3,(H,14,16)
    (H,20,21)/t5-,6+,8+,9+,10
    +/m0/s1;
    FQISBZMFUOAQIB-UFGQHTETSA-N    		 CC(=O)NC1C(C=C(OC1C(C(CNNN)O)O)C(=O)O)O;
    CC(=O)N[CH]1[CH](O)C=C(O[CH]1[CH](O)[CH
    ](O)CNNN)C(O)=O; CC(=O)N[C@@H]1[C@@H](O)
    C=C(O[C@H]1[C@H](O)[C@H](O)CNNN)C(O)=O;
    CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C
    @@H](CNNN)O)O)C(=O)O)O; C(C=1OC(C(C(C=1)
    O)NC(=O)C)C(C(O)CNNN)O)(=O)O    		 5-acetamido-2,6-anhydro-3,5,9-trideoxy-9-triazan-1-yl-D-glycero-D-galacto-non-2-enonic acid;
    (2~{R},3~{R},4~{S})-3-acetamido-2-[(1~{R},2~{R})-3-(2-azanylhydrazinyl)-1,2-bis(oxidanyl)propyl]-4-oxidanyl-3,4-dihydro -2~{H}-pyran-6-carboxylic acid
    8410
    6UE
    CHEMBL4468886
    ZINC000584646161    		 1 C25 H20 N4 O InChI=1S/C25H20N4O/c1-16-
    26-15-22(23(27-16)17-9-3-
    2-4-10-17)28-25(30)29-24-
    20-13-7-5-11-18(20)19-12-
    6-8-14-21(19)24/h2-15,24H
    ,1H3,(H2,28,29,30);
    PKOROKYRNIDSPX-UHFFFAOYSA-N    		 Cc1ncc(NC(=O)N[CH]2c3ccccc3c4ccccc24)c(n
    1)c5ccccc5; Cc1ncc(c(n1)c2ccccc2)NC(=O)N
    C3c4ccccc4-c5c3cccc5; Cc1ncc(NC(=O)N[C@H
    ]2c3ccccc3c4ccccc24)c(n1)c5ccccc5    		 1-(9~{H}-fluoren-9-yl)-3-(2-methyl-4-phenyl-pyrimidin-5-yl)urea
    8411
    6UF
    CHEMBL4085721
    ZINC000021528217    		 1 C20 H17 N3 O S InChI=1S/C20H17N3OS/c24-2
    0(22-13-16-7-3-4-10-21-16
    )14-23-17-8-2-1-6-15(17)1
    2-18(23)19-9-5-11-25-19/h
    1-12H,13-14H2,(H,22,24);
    HTRIQCMSXMSDKF-UHFFFAOYSA-N    		 O=C(Cn1c2ccccc2cc1c3sccc3)NCc4ccccn4; c1
    ccc2c(c1)cc(n2CC(=O)NCc3ccccn3)c4cccs4    		 ~{N}-(pyridin-2-ylmethyl)-2-(2-thiophen-2-ylindol-1-yl)ethanamide
    8412
    6UG
    CHEMBL4469569
    ZINC000584904969    		 1 C20 H13 F5 N2 O InChI=1S/C20H13F5N2O/c1-1
    1-2-9-17(18(26-11)12-3-6-
    14(21)7-4-12)27-19(28)15-
    8-5-13(10-16(15)22)20(23,
    24)25/h2-10H,1H3,(H,27,28
    );
    FBACRSKJFHDTDV-UHFFFAOYSA-N    		 Cc1ccc(NC(=O)c2ccc(cc2F)C(F)(F)F)c(n1)c3
    ccc(F)cc3; Cc1ccc(c(n1)c2ccc(cc2)F)NC(=O
    )c3ccc(cc3F)C(F)(F)F    		 2-fluoranyl-~{N}-[2-(4-fluorophenyl)-6-methyl-pyridin-3-yl]-4-(trifluoromethyl)benzamide
    8413
    6UH
    ZINC000584905072    		 1 C19 H16 F3 N3 O2 InChI=1S/C19H16F3N3O2/c1-
    12-16(17(25-27-12)13-7-3-
    2-4-8-13)24-18(26)23-11-1
    4-9-5-6-10-15(14)19(20,21
    )22/h2-10H,11H2,1H3,(H2,2
    3,24,26);
    JOPADRLBMVFGBD-UHFFFAOYSA-N    		 Cc1c(c(no1)c2ccccc2)NC(=O)NCc3ccccc3C(F)
    (F)F; Cc1onc(c1NC(=O)NCc2ccccc2C(F)(F)F)
    c3ccccc3    		 1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea
    8414
    6UI
    CHEMBL2030506
    ZINC000084756915    		 2 C19 H15 N3 O InChI=1S/C19H15N3O/c1-23-
    17-5-4-14-10-16(3-2-15(14
    )11-17)19-18(21-12-22-19)
    13-6-8-20-9-7-13/h2-12H,1
    H3,(H,21,22);
    DXOWEAIMGARAMG-UHFFFAOYSA-N    		 COc1ccc2cc(ccc2c1)c3c([nH]cn3)c4ccncc4;
    COc1ccc2cc(ccc2c1)c3nc[nH]c3c4ccncc4; n4
    c(c1ccc2c(c1)ccc(OC)c2)c(c3ccncc3)nc4    		 4-[4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]pyridine
    8415
    6UJ
    CHEMBL4584074
    ZINC000584646195    		 1 C22 H18 N4 O InChI=1S/C22H18N4O/c1-15-
    23-14-20(21(24-15)17-9-3-
    2-4-10-17)26-22(27)25-19-
    13-7-11-16-8-5-6-12-18(16
    )19/h2-14H,1H3,(H2,25,26,
    27);
    QTGKTWMSCVUXHK-UHFFFAOYSA-N    		 Cc1ncc(c(n1)c2ccccc2)NC(=O)Nc3cccc4c3ccc
    c4; Cc1ncc(NC(=O)Nc2cccc3ccccc23)c(n1)c4
    ccccc4    		 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-naphthalen-1-yl-urea
    8416
    6UK
    ZINC000584905225    		 1 C20 H17 F3 N4 O InChI=1S/C20H17F3N4O/c1-1
    3-24-12-17(18(26-13)14-7-
    3-2-4-8-14)27-19(28)25-11
    -15-9-5-6-10-16(15)20(21,
    22)23/h2-10,12H,11H2,1H3,
    (H2,25,27,28);
    WEXHMXAXMQENNT-UHFFFAOYSA-N    		 Cc1ncc(c(n1)c2ccccc2)NC(=O)NCc3ccccc3C(F
    )(F)F; Cc1ncc(NC(=O)NCc2ccccc2C(F)(F)F)c
    (n1)c3ccccc3    		 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea
    8417
    6UL
    ZINC000058633418    		 0 C40 H80 O2 InChI=1S/C40H80O2/c1-3-5-
    7-9-11-13-15-17-18-19-20-
    21-22-23-24-25-27-29-31-3
    3-35-37-39-42-40(41)38-36
    -34-32-30-28-26-16-14-12-
    10-8-6-4-2/h3-39H2,1-2H3;
    KKTAIMZGSAQXRE-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCC
    CCCCC; O=C(OCCCCCCCCCCCCCCCCCCCCCCCC)CCC
    CCCCCCCCCCCC    		 TETRACOSYL PALMITATE
    8418
    6UM
    CHEMBL4443139
    ZINC000584646139    		 1 C17 H15 N5 O InChI=1S/C17H15N5O/c1-12-
    19-11-14(16(20-12)13-7-3-
    2-4-8-13)21-17(23)22-15-9
    -5-6-10-18-15/h2-11H,1H3,
    (H2,18,21,22,23);
    NWPAIRZLGKDVNX-UHFFFAOYSA-N    		 Cc1ncc(NC(=O)Nc2ccccn2)c(n1)c3ccccc3; Cc
    1ncc(c(n1)c2ccccc2)NC(=O)Nc3ccccn3    		 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-pyridin-2-yl-urea
    8419
    6UN    		 4 C6 H6 O4 InChI=1S/C6H6O4/c7-4-2-1-
    3-5(8)6(9)10/h1-4,7H,(H,9
    ,10)/b3-1+,4-2+;
    MTOBWJUHQXQURZ-ZPUQHVIOSA-N    		 C(=C/C(=O)C(=O)O)\C=C\O; OC=CC=CC(=O)C(O
    )=O; C(=CC(=O)C(=O)O)C=CO; O\C=C\C=C\C(=
    O)C(O)=O    		 (3~{E},5~{E})-6-oxidanyl-2-oxidanylidene-hexa-3,5-dienoic acid
    8420
    6UO
    CHEMBL3930292    		 5 C21 H24 N2 O6 S InChI=1S/C21H24N2O6S/c24-
    20(18-9-6-11-22-15-18)28-
    13-14-29-21(25)19-10-4-5-
    12-23(19)30(26,27)16-17-7
    -2-1-3-8-17/h1-3,6-9,11,1
    5,19H,4-5,10,12-14,16H2/t
    19-/m0/s1;
    KUWLHSSIHRTCQU-IBGZPJMESA-N    		 c1ccc(cc1)CS(=O)(=O)N2CCCC[C@H]2C(=O)OCC
    OC(=O)c3cccnc3; c1ccc(cc1)CS(=O)(=O)N2CC
    CCC2C(=O)OCCOC(=O)c3cccnc3; O=C(OCCOC(=O
    )c1cccnc1)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccc
    cc3; O=C(OCCOC(=O)c1cccnc1)[CH]2CCCCN2[S
    ](=O)(=O)Cc3ccccc3    		 2-[(2~{S})-1-(phenylmethyl)sulfonylpiperidin-2-yl]carbonyloxyethyl pyridine-3-carboxylate
    8421
    6UP
    CHEMBL319264    		 1 C11 H11 N3 InChI=1S/C11H11N3/c12-10-
    3-1-2-7-4-5-8(11(13)14)6-
    9(7)10/h1-6H,12H2,(H3,13,
    14);
    JXOUQPJAWDJHOP-UHFFFAOYSA-N    		 c1cc2ccc(cc2c(c1)N)C(=N)N; NC(=N)c1ccc2c
    ccc(N)c2c1; [N@H]=C(c1cc2c(cc1)cccc2N)N;
    [H]/N=C(\c1ccc2cccc(c2c1)N)/N    		 8-aminonaphthalene-2-carboximidamide
    8422
    6UQ    		 1 C61 H90 Cl2 O32 InChI=1S/C61H90Cl2O32/c1-
    21(2)53(70)87-49-45-32(92
    -61(93-45)52-51(78-20-79-
    52)60(72,27(8)64)28(9)91-
    61)19-77-56(49)89-57-48(7
    6-14)39(68)44(31(83-57)18
    -73-11)88-55-40(69)47(43(
    74-12)24(5)82-55)85-34-17
    -58(10)50(26(7)81-34)94-5
    9(95-58)16-30(66)42(25(6)
    90-59)84-33-15-29(65)41(2
    3(4)80-33)86-54(71)35-22(
    3)36(62)38(67)37(63)46(35
    )75-13/h21,23-34,39-45,47
    -52,55-57,64-69,72H,15-20
    H2,1-14H3/t23-,24-,25-,26
    -,27+,28-,29-,30-,31-,32+
    ,33+,34+,39+,40-,41-,42-,
    43+,44-,45-,47-,48+,49-,5
    0-,51-,52-,55+,56+,57+,58
    -,59-,60-,61-/m1/s1;
    AEIFATUAVHHRBC-JOYRSTEWSA-N    		 COC[CH]1O[CH](O[CH]2OC[CH]3O[C]4(O[CH](C
    )[C](O)([CH](C)O)[CH]5OCO[CH]45)O[CH]3[C
    H]2OC(=O)C(C)C)[CH](OC)[CH](O)[CH]1O[CH]
    6O[CH](C)[CH](OC)[CH](O[CH]7C[C]8(C)O[C]
    9(C[CH](O)[CH](O[CH]%10C[CH](O)[CH](OC(=
    O)c%11c(C)c(Cl)c(O)c(Cl)c%11OC)[CH](C)O%
    10)[CH](C)O9)O[CH]8[CH](C)O7)[CH]6O; Cc1
    c(c(c(c(c1Cl)O)Cl)OC)C(=O)O[C@@H]2[C@H](
    O[C@H](C[C@H]2O)O[C@@H]3[C@H](O[C@]4(C[C
    @H]3O)O[C@@H]5[C@H](O[C@H](C[C@]5(O4)C)O
    [C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6OC)C)
    O[C@@H]7[C@H](O[C@H]([C@H]([C@H]7O)OC)O[
    C@H]8[C@@H]([C@H]9[C@H](CO8)O[C@@]1(O9)[
    C@H]2[C@H]([C@]([C@H](O1)C)([C@H](C)O)O)
    OCO2)OC(=O)C(C)C)COC)O)C)C)C; COC[C@H]1O
    [C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(O[C@H](C
    )[C@](O)([C@H](C)O)[C@@H]5OCO[C@@H]45)O[
    C@H]3[C@H]2OC(=O)C(C)C)[C@@H](OC)[C@@H](
    O)[C@@H]1O[C@@H]6O[C@H](C)[C@H](OC)[C@H]
    (O[C@H]7C[C@@]8(C)O[C@@]9(C[C@@H](O)[C@H
    ](O[C@H]%10C[C@@H](O)[C@H](OC(=O)c%11c(C
    )c(Cl)c(O)c(Cl)c%11OC)[C@@H](C)O%10)[C@@
    H](C)O9)O[C@@H]8[C@@H](C)O7)[C@H]6O; Cc1
    c(c(c(c(c1Cl)O)Cl)OC)C(=O)OC2C(OC(CC2O)O
    C3C(OC4(CC3O)OC5C(OC(CC5(O4)C)OC6C(C(OC(
    C6OC)C)OC7C(OC(C(C7O)OC)OC8C(C9C(CO8)OC1
    (O9)C2C(C(C(O1)C)(C(C)O)O)OCO2)OC(=O)C(C
    )C)COC)O)C)C)C; C%11(OC(c1c(c(c(c(c1C)Cl
    )O)Cl)OC)=O)C(OC(OC%10C(CC9(OC8C(OC(OC7C
    (C(OC6C(C(C(OC5C(C4OC3(C2OCOC2C(C(C)O)(C
    (O3)C)O)OC4CO5)OC(C(C)C)=O)OC6COC)OC)O)O
    C(C7OC)C)O)CC8(O9)C)C)OC%10C)O)CC%11O)C    		 (2R,3S,4R,6S)-4-hydroxy-6-{[(2R,3aR,4R,4'R,5'S,6S,6'R,7aR)-4'-hydroxy-6-{[(2S,3R,4R,5S,6R)-3-hydroxy-2-{[(2R,3S,4S,5S,6S)-4-hydroxy-6-({(2R,3aS,3a'R,6S,6'R,7R,7'R,7aR,7a'R)-7'-hydroxy-7'-[(1S)-1-hydroxyethyl]-6'-methyl-7-[(2-methylpropanoyl)oxy]octahydro-4H-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-6-yl}oxy)-5-methoxy-2-(methoxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-5-methoxy-6-methyltetrahydro-2H-pyran-4-yl]oxy}-4,6',7a-trimethyloctahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-5'-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate (non-preferred name);
    Avilamycin C
    8423
    6UR    		 2 C20 H24 N7 O6 P InChI=1S/C20H24N7O6P/c21-
    18-15-19(24-9-23-18)27(10
    -25-15)20-17(29)16(28)14(
    33-20)8-32-34(30,31)26-6-
    5-11-7-22-13-4-2-1-3-12(1
    1)13/h1-4,7,9-10,14,16-17
    ,20,22,28-29H,5-6,8H2,(H2
    ,21,23,24)(H2,26,30,31)/t
    14-,16-,17-,20-/m1/s1;
    QUYHGTZYKXLUHM-WVSUBDOOSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)N
    CCc4c[nH]c5ccccc45)[CH](O)[CH]3O; Nc1ncn
    c2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)NCCc
    4c[nH]c5ccccc45)[C@@H](O)[C@H]3O; c1ccc2
    c(c1)c(c[nH]2)CCNP(=O)(O)OCC3C(C(C(O3)n4
    cnc5c4ncnc5N)O)O; c1ccc2c(c1)c(c[nH]2)CC
    NP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)
    n4cnc5c4ncnc5N)O)O    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[2-(1~{H}-indol-3-yl)ethyl]p hosphonamidic acid;
    TpAd
    8424
    6US    		 1 C20 H24 N7 O6 P InChI=1S/C20H24N7O6P/c21-
    18-15-19(24-9-23-18)27(10
    -25-15)20-17(29)16(28)14(
    33-20)8-32-34(30,31)26-6-
    5-11-7-22-13-4-2-1-3-12(1
    1)13/h1-4,7,9-10,14,16-17
    ,20,22,28-29H,5-6,8H2,(H2
    ,21,23,24)(H2,26,30,31)/t
    14-,16-,17+,20-/m1/s1;
    QUYHGTZYKXLUHM-DFYYWFRZSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)N
    CCc4c[nH]c5ccccc45)[CH](O)[CH]3O; Nc1ncn
    c2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)NCCc
    4c[nH]c5ccccc45)[C@@H](O)[C@@H]3O; c1ccc
    2c(c1)c(c[nH]2)CCNP(=O)(O)OCC3C(C(C(O3)n
    4cnc5c4ncnc5N)O)O; c1ccc2c(c1)c(c[nH]2)C
    CNP(=O)(O)OC[C@@H]3[C@H]([C@@H]([C@@H](O
    3)n4cnc5c4ncnc5N)O)O    		 [(2~{R},3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[2-(1~{H}-indol-3-yl)ethyl]phosphonamidic acid;
    TpAra-Ad
    8425
    6UT    		 2 C22 H27 N8 O8 P InChI=1S/C22H27N8O8P/c1-2
    4-19(33)13(6-10-7-25-12-5
    -3-2-4-11(10)12)29-39(35,
    36)37-8-14-16(31)17(32)21
    (38-14)30-9-26-15-18(30)2
    7-22(23)28-20(15)34/h2-5,
    7,9,13-14,16-17,21,25,31-
    32H,6,8H2,1H3,(H,24,33)(H
    2,29,35,36)(H3,23,27,28,3
    4)/t13-,14+,16+,17+,21+/m
    0/s1;
    RVXFFUUVRZGQHL-QMBVYZDCSA-N    		 CNC(=O)C(Cc1c[nH]c2c1cccc2)NP(=O)(O)OCC3
    C(C(C(O3)n4cnc5c4N=C(NC5=O)N)O)O; CNC(=O
    )[CH](Cc1c[nH]c2ccccc12)N[P](O)(=O)OC[CH
    ]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)NC(=Nc4
    5)N; CNC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P]
    (O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n
    4cnc5C(=O)NC(=Nc45)N; CNC(=O)[C@H](Cc1c[
    nH]c2c1cccc2)NP(=O)(O)OC[C@@H]3[C@H]([C@
    H]([C@@H](O3)n4cnc5c4N=C(NC5=O)N)O)O    		 [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~ {S})-3-(1~{H}-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]phosphonamidic acid;
    L-Trp-G
    8426
    6UU    		 1 C10 H13 N2 O3 P InChI=1S/C10H13N2O3P/c13-
    16(14,15)12-6-5-8-7-11-10
    -4-2-1-3-9(8)10/h1-4,7,11
    H,5-6H2,(H3,12,13,14,15);
    LZBMOXGGHSGOHA-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c[nH]2)CCNP(=O)(O)O; O[P](O
    )(=O)NCCc1c[nH]c2ccccc12    		 [2-(1~{H}-indol-3-yl)ethylamino]phosphonic acid
    8427
    6UV
    CHEMBL156
    ZINC000006920406    		 1 C20 H22 N8 O5 InChI=1S/C20H22N8O5/c1-28
    (9-11-8-23-17-15(24-11)16
    (21)26-20(22)27-17)12-4-2
    -10(3-5-12)18(31)25-13(19
    (32)33)6-7-14(29)30/h2-5,
    8,13H,6-7,9H2,1H3,(H,25,3
    1)(H,29,30)(H,32,33)(H4,2
    1,22,23,26,27)/t13-/m1/s1;
    FBOZXECLQNJBKD-CYBMUJFWSA-N    		 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)
    N[C@H](CCC(O)=O)C(O)=O; CN(Cc1cnc2nc(N)n
    c(N)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C
    (O)=O; CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(
    cc3)C(=O)NC(CCC(=O)O)C(=O)O; CN(Cc1cnc2c
    (n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@H](CC
    C(=O)O)C(=O)O    		 (2~{R})-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid
    8428
    6UW
    CHEMBL4217706
    ZINC000008773585    		 1 C16 H11 Cl F N O3 InChI=1S/C16H11ClFNO3/c17
    -12-5-2-6-13(18)11(12)8-1
    9-7-9-3-1-4-10(16(21)22)1
    4(9)15(19)20/h1-6H,7-8H2,
    (H,21,22);
    FOKWRONEBQFTDW-UHFFFAOYSA-N    		 c1cc2c(c(c1)C(=O)O)C(=O)N(C2)Cc3c(cccc3C
    l)F; OC(=O)c1cccc2CN(Cc3c(F)cccc3Cl)C(=O
    )c12    		 2-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid
    8429
    6UX
    CHEMBL188381
    ZINC000003925087    		 2 C25 H22 F3 N7 O4 S InChI=1S/C25H22F3N7O4S/c1
    -35(22-13-14-30-23(34-22)
    31-18-3-2-4-21(15-18)40(2
    9,37)38)19-9-5-16(6-10-19
    )32-24(36)33-17-7-11-20(1
    2-8-17)39-25(26,27)28/h2-
    15H,1H3,(H2,29,37,38)(H,3
    0,31,34)(H2,32,33,36);
    SNRUTMWCDZHKKM-UHFFFAOYSA-N    		 CN(c1ccc(cc1)NC(=O)Nc2ccc(cc2)OC(F)(F)F)
    c3ccnc(n3)Nc4cccc(c4)S(=O)(=O)N; CN(c1cc
    c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c3ccnc(
    Nc4cccc(c4)[S](N)(=O)=O)n3    		 1-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyloxy)phenyl]urea
    8430
    6UY
    CHEMBL4440337    		 1 C19 H15 F N4 O3 InChI=1S/C19H15FN4O3/c20-
    13-6-8-14(9-7-13)24-18(25
    )16(12-4-2-1-3-5-12)27-19
    (26)15-17(21)23-11-10-22-
    15/h1-11,16H,(H2,21,23)(H
    ,24,25)/t16-/m1/s1;
    PCBMXBZZXJYVCE-MRXNPFEDSA-N    		 c1ccc(cc1)[C@H](C(=O)Nc2ccc(cc2)F)OC(=O)
    c3c(nccn3)N; Nc1nccnc1C(=O)O[C@@H](C(=O)
    Nc2ccc(F)cc2)c3ccccc3; c1ccc(cc1)C(C(=O)
    Nc2ccc(cc2)F)OC(=O)c3c(nccn3)N; Nc1nccnc
    1C(=O)O[CH](C(=O)Nc2ccc(F)cc2)c3ccccc3    		 [(1~{R})-2-[(4-fluorophenyl)amino]-2-oxidanylidene-1-phenyl-ethyl] 3-azanylpyrazine-2-carboxylate
    8431
    6UZ    		 2 C23 H42 O11 InChI=1S/C23H42O11/c1-2-3
    -4-5-6-7-8-9-10-11-31-22-
    20(30)18(28)21(15(13-25)3
    3-22)34-23-19(29)17(27)16
    (26)14(12-24)32-23/h2,14-
    30H,1,3-13H2/t14-,15-,16-
    ,17+,18-,19-,20-,21-,22-,
    23-/m1/s1;
    LFZORGOUSJSBOB-ZNGNCRBCSA-N    		 C=CCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(
    O2)CO)O)O)O)O)O; C=CCCCCCCCCCO[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; O
    C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C
    @H](OCCCCCCCCCC=C)O[C@@H]2CO)[C@H](O)[C@
    @H](O)[C@@H]1O; OC[CH]1O[CH](O[CH]2[CH](
    O)[CH](O)[CH](OCCCCCCCCCC=C)O[CH]2CO)[CH
    ](O)[CH](O)[CH]1O    		 omega-undecylenyl-beta-D-maltopyranoside;
    (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl )-6-undec-10-enoxy-oxan-3-yl]oxy-oxane-3,4,5-triol
    8432
    6V0
    ZINC000263614676    		 6 C21 H29 N7 O14 P2 InChI=1S/C21H29N7O14P2/c2
    2-17-12-19(25-7-24-17)28(
    8-26-12)21-16(32)14(30)11
    (41-21)6-39-44(36,37)42-4
    3(34,35)38-5-10-13(29)15(
    31)20(40-10)27-3-1-2-9(4-
    27)18(23)33/h1-2,4,7-8,10
    -11,13-16,20-21,29-32H,3,
    5-6H2,(H2,23,33)(H,34,35)
    (H,36,37)(H2,22,24,25)/t1
    0-,11-,13-,14-,15-,16-,20
    -,21-/m1/s1;
    QVQHBKNZCMZBKP-NNYOXOHSSA-N    		 NC(=O)C1=CN(CC=C1)[CH]2O[CH](CO[P](O)(=O
    )O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n
    4cnc5c(N)ncnc45)[CH](O)[CH]2O; c1nc(c2c(
    n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O
    CC4C(C(C(O4)N5CC=CC(=C5)C(=O)N)O)O)O)O)N
    ; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H](
    [C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@
    H]([C@H]([C@@H](O4)N5CC=CC(=C5)C(=O)N)O)
    O)O)O)N; NC(=O)C1=CN(CC=C1)[C@@H]2O[C@H]
    (CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([
    C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](
    O)[C@H]2O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(5-aminocarbonyl-2~{H}-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate;
    6DHNAD
    8433
    6V1    		 0 C9 H14 N2 O4 S InChI=1S/C9H14N2O4S/c1-2-
    11-7(12)3-6(8(11)13)16-4-
    5(10)9(14)15/h5-6H,2-4,10
    H2,1H3,(H,14,15)/t5-,6+/m
    0/s1;
    RPPKKMNJEXCQNS-NTSWFWBYSA-N    		 CCN1C(=O)C[C@@H](SC[C@H](N)C(O)=O)C1=O;
    CCN1C(=O)CC(C1=O)SCC(C(=O)O)N; CCN1C(=O)
    C[CH](SC[CH](N)C(O)=O)C1=O; CCN1C(=O)C[C
    @H](C1=O)SC[C@@H](C(=O)O)N    		 (2~{R})-2-azanyl-3-[(3~{R})-1-ethyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanyl-propanoic acid
    8434
    6V2
    ZINC000263621308    		 1 C27 H31 N5 O4 S InChI=1S/C27H31N5O4S/c1-3
    2(18-25(33)30-17-21-12-14
    -23(15-13-21)26(28)29)27(
    34)24(16-20-8-4-2-5-9-20)
    31-37(35,36)19-22-10-6-3-
    7-11-22/h2-15,24,31H,16-1
    9H2,1H3,(H3,28,29)(H,30,3
    3)/t24-/m1/s1;
    YUCRZSXJDNYWCT-XMMPIXPASA-N    		 CN(CC(=O)NCc1ccc(cc1)C(=N)N)C(=O)C(Cc2cc
    ccc2)NS(=O)(=O)Cc3ccccc3; CN(CC(=O)NCc1c
    cc(cc1)C(N)=N)C(=O)[C@@H](Cc2ccccc2)N[S]
    (=O)(=O)Cc3ccccc3; [H]/N=C(\c1ccc(cc1)CN
    C(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NS(=O)(=
    O)Cc3ccccc3)/N; CN(CC(=O)NCc1ccc(cc1)C(N
    )=N)C(=O)[CH](Cc2ccccc2)N[S](=O)(=O)Cc3c
    cccc3    		 (2R)-2-(benzylsulfonylamino)-N-(2-((4-carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl-propanamide
    8435
    6V3
    CHEMBL4095421
    ZINC000584905231    		 1 C29 H28 N6 O2 InChI=1S/C29H28N6O2/c1-34
    -15-17-35(18-16-34)26-4-2
    -3-20-19-22(7-10-24(20)26
    )33-29(36)32-21-5-8-23(9-
    6-21)37-27-12-14-31-28-25
    (27)11-13-30-28/h2-14,19H
    ,15-18H2,1H3,(H,30,31)(H2
    ,32,33,36);
    WQRGBJPKMNUGRL-UHFFFAOYSA-N    		 CN1CCN(CC1)c2cccc3c2ccc(c3)NC(=O)Nc4ccc(
    cc4)Oc5ccnc6c5cc[nH]6; CN1CCN(CC1)c2cccc
    3cc(NC(=O)Nc4ccc(Oc5ccnc6[nH]ccc56)cc4)c
    cc23    		 1-(4-((1H-pyrrolo[2,3-b]pyridin-4-yl)oxy)phenyl)-3-(5-(4-methylpiperazin-1-yl)naphthalen-2-yl)urea
    8436
    6V4
    ZINC000584905254    		 1 C32 H34 N6 O4 S InChI=1S/C32H34N6O4S/c1-2
    1(2)42-28-19-23(31(40)38-
    16-14-37(3)15-17-38)12-13
    -26(28)35-29(39)27-20-43-
    30(36-27)22-8-7-11-25(18-
    22)34-32(41)33-24-9-5-4-6
    -10-24/h4-13,18-21H,14-17
    H2,1-3H3,(H,35,39)(H2,33,
    34,41);
    YHONMSVJCMGHMF-UHFFFAOYSA-N    		 CC(C)Oc1cc(ccc1NC(=O)c2csc(n2)c3cccc(c3)
    NC(=O)Nc4ccccc4)C(=O)N5CCN(CC5)C; CC(C)O
    c1cc(ccc1NC(=O)c2csc(n2)c3cccc(NC(=O)Nc4
    ccccc4)c3)C(=O)N5CCN(C)CC5    		 N-(2-isopropoxy-4-(4-methylpiperazine-1-carbonyl)phenyl)-2-(3-(3-phenylureido)phenyl)thiazole-4-carboxamide
    8437
    6V5
    ZINC000584904927    		 1 C32 H33 N5 O4 S InChI=1S/C32H33N5O4S/c1-2
    1(2)41-28-19-24(32(40)37-
    16-14-36(3)15-17-37)12-13
    -26(28)34-30(39)27-20-42-
    31(35-27)23-9-7-8-22(18-2
    3)29(38)33-25-10-5-4-6-11
    -25/h4-13,18-21H,14-17H2,
    1-3H3,(H,33,38)(H,34,39);
    CKGXWWJPWNFXBV-UHFFFAOYSA-N    		 CC(C)Oc1cc(ccc1NC(=O)c2csc(n2)c3cccc(c3)
    C(=O)Nc4ccccc4)C(=O)N5CCN(C)CC5; CC(C)Oc
    1cc(ccc1NC(=O)c2csc(n2)c3cccc(c3)C(=O)Nc
    4ccccc4)C(=O)N5CCN(CC5)C    		 N-(2-isopropoxy-4-(4-methylpiperazine-1-carbonyl)phenyl)-2-(3-(phenylcarbamoyl)phenyl)thiazole-4-carboxamide
    8438
    6V6    		 77 C38 H73 O10 P InChI=1S/C38H73O10P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    3-25-27-29-37(41)45-33-36
    (34-47-49(43,44)46-32-35(
    40)31-39)48-38(42)30-28-2
    6-24-22-20-18-16-14-12-10
    -8-6-4-2/h14,16,35-36,39-
    40H,3-13,15,17-34H2,1-2H3
    ,(H,43,44)/t35-,36?/m1/s1;
    NOFOTAHTYLXZNV-RERZGLEZSA-N    		 CCCCCCCCCCCCCCCC(=O)OCC(CO[P](O)(=O)OC[C
    @H](O)CO)OC(=O)CCCCCCCC=CCCCCCC; CCCCCCC
    CCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H]
    (CO)O)OC(=O)CCCCCCCC=CCCCCCC; CCCCCCCCCC
    CCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)C
    CCCCCCC=CCCCCCC; CCCCCCCCCCCCCCCC(=O)OCC
    (CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCCC=
    CCCCCCC    		 [(2~{S})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-hexadec-9-enoyloxy-propyl] hexadecanoate
    8439
    6V7
    ZINC000206676736    		 6 C21 H28 B N3 O5 InChI=1S/C21H28BN3O5/c1-1
    3(2)12-18(22(29)30)24-21(
    28)19(14(3)26)25-20(27)17
    -11-7-10-16(23-17)15-8-5-
    4-6-9-15/h4-11,13-14,18-1
    9,26,29-30H,12H2,1-3H3,(H
    ,24,28)(H,25,27)/t14-,18-
    ,19-/m0/s1;
    SJFBTAPEPRWNKH-JVPBZIDWSA-N    		 B(C(CC(C)C)NC(=O)C(C(C)O)NC(=O)c1cccc(n1
    )c2ccccc2)(O)O; CC(C)C[CH](NC(=O)[CH](NC
    (=O)c1cccc(n1)c2ccccc2)[CH](C)O)B(O)O; C
    C(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(n1)
    c2ccccc2)[C@H](C)O)B(O)O; B([C@H](CC(C)C
    )NC(=O)[C@H]([C@H](C)O)NC(=O)c1cccc(n1)c
    2ccccc2)(O)O    		 [(1~{R})-3-methyl-1-[[(2~{S},3~{S})-3-oxidanyl-2-[(6-phenylpyridin-2-yl)carbonylamino]butanoyl]amino]butyl]boronic acid
    8440
    6V8
    CHEMBL2141296
    DB09570
    ZINC000169946773    		 21 C14 H19 B Cl2 N2 O4 InChI=1S/C14H19BCl2N2O4/c
    1-8(2)5-12(15(22)23)19-13
    (20)7-18-14(21)10-6-9(16)
    3-4-11(10)17/h3-4,6,8,12,
    22-23H,5,7H2,1-2H3,(H,18,
    21)(H,19,20)/t12-/m0/s1;
    MXAYKZJJDUDWDS-LBPRGKRZSA-N    		 CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)
    B(O)O; B(C(CC(C)C)NC(=O)CNC(=O)c1cc(ccc1
    Cl)Cl)(O)O; B([C@H](CC(C)C)NC(=O)CNC(=O)
    c1cc(ccc1Cl)Cl)(O)O; CC(C)C[CH](NC(=O)CN
    C(=O)c1cc(Cl)ccc1Cl)B(O)O    		 [(1~{R})-1-[2-[[2,5-bis(chloranyl)phenyl]carbonylamino]ethanoylamino]-3-methyl-butyl]boronic acid
    8441
    6V9
    CHEMBL247134
    ZINC000001688638    		 5 C5 H5 N O2 S InChI=1S/C5H5NO2S/c1-3-6-
    2-4(9-3)5(7)8/h2H,1H3,(H,
    7,8);
    QCXCIYPOMMIBHO-UHFFFAOYSA-N    		 Cc1ncc(s1)C(=O)O; Cc1sc(cn1)C(O)=O 2-methyl-1,3-thiazole-5-carboxylic acid
    8442
    6VA
    ZINC000584905247    		 0 C12 H19 N O2 InChI=1S/C12H19NO2/c1-12(
    2,15)11(14)10(13)8-9-6-4-
    3-5-7-9/h3-7,10-11,14-15H
    ,8,13H2,1-2H3/t10-,11+/m0
    /s1;
    YCMFJEDEBDIJGE-WDEREUQCSA-N    		 CC(C)(O)[CH](O)[CH](N)Cc1ccccc1; CC(C)(C
    (C(Cc1ccccc1)N)O)O; CC(C)(O)[C@H](O)[C@@
    H](N)Cc1ccccc1; CC(C)([C@@H]([C@H](Cc1cc
    ccc1)N)O)O    		 (3~{R},4~{S})-4-azanyl-2-methyl-5-phenyl-pentane-2,3-diol
    8443
    6VB
    CHEMBL2443018
    ZINC000096939413    		 2 C28 H23 Br O13 S3 InChI=1S/C28H23BrO13S3/c2
    9-21-5-13-1-15-7-22(43(34
    ,35)36)9-17(26(15)31)3-19
    -11-24(45(40,41)42)12-20(
    28(19)33)4-18-10-23(44(37
    ,38)39)8-16(27(18)32)2-14
    (6-21)25(13)30/h5-12,30-3
    3H,1-4H2,(H,34,35,36)(H,3
    7,38,39)(H,40,41,42);
    FQYOUPZRBADJMY-UHFFFAOYSA-N    		 c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5
    cc(cc(c5O)C2)S(=O)(=O)O)Br)S(=O)(=O)O)O)
    S(=O)(=O)O; Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc
    (cc(Cc1cc(Br)c2)c5O)[S](O)(=O)=O)c4O)[S]
    (O)(=O)=O)c3O)[S](O)(=O)=O    		 Bromo-trisulfonatocalix[4]arene
    8444
    6VC
    ZINC000584904987    		 6 C20 H40 N2 O6 InChI=1S/C20H40N2O6/c1-13
    (2)8-6-7-9-17(25)21-16(11
    -23)19(27)22-15(10-14(3)4
    )18(26)20(5,28)12-24/h13-
    16,18,23-24,26,28H,6-12H2
    ,1-5H3,(H,21,25)(H,22,27)
    /t15-,16-,18+,20-/m0/s1;
    FMSNRWQINDLCNQ-YTXYEVPYSA-N    		 CC(C)CCCCC(=O)NC(CO)C(=O)NC(CC(C)C)C(C(C
    )(CO)O)O; CC(C)CCCCC(=O)N[C@@H](CO)C(=O)
    N[C@@H](CC(C)C)[C@H]([C@](C)(CO)O)O; CC(
    C)CCCCC(=O)N[CH](CO)C(=O)N[CH](CC(C)C)[C
    H](O)[C](C)(O)CO; CC(C)CCCCC(=O)N[C@@H](
    CO)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@](C)
    (O)CO    		 ~{N}-[(2~{S})-1-[[(2~{S},3~{R},4~{S})-2,6-dimethyl-1,2,3-tris(oxidanyl)heptan-4-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-6-methyl-heptanamide;
    Dihydroeponemycin bound form
    8445
    6VD
    ZINC000034435461    		 1 C11 H11 N O InChI=1S/C11H11NO/c1-2-8-
    7-11(13)9-5-3-4-6-10(9)12
    -8/h3-7H,2H2,1H3,(H,12,13
    );
    YBKUKKHOCTXYGB-UHFFFAOYSA-N    		 CCc1cc(c2ccccc2n1)O; CCc1cc(O)c2ccccc2n1 2-ETHYL-4(1H)-QUINOLINONE
    8446
    6VF
    ZINC000584905191    		 0 C10 H15 N O3 InChI=1S/C10H15NO3/c11-9(
    10(14)6-12)5-7-1-3-8(13)4
    -2-7/h1-4,9-10,12-14H,5-6
    ,11H2/t9-,10-/m0/s1;
    QZVJNWITXFDEFK-UWVGGRQHSA-N    		 N[C@@H](Cc1ccc(O)cc1)[C@@H](O)CO; c1cc(c
    cc1CC(C(CO)O)N)O; N[CH](Cc1ccc(O)cc1)[CH
    ](O)CO; c1cc(ccc1C[C@@H]([C@H](CO)O)N)O    		 (2~{R},3~{S})-3-azanyl-4-(4-hydroxyphenyl)butane-1,2-diol
    8447
    6VG
    ZINC000004096183    		 2 C13 H25 N2 O8 P S InChI=1S/C13H25N2O8PS/c1-
    9(16)25-7-6-14-10(17)4-5-
    15-12(19)11(18)13(2,3)8-2
    3-24(20,21)22/h11,18H,4-8
    H2,1-3H3,(H,14,17)(H,15,1
    9)(H2,20,21,22)/t11-/m0/s
    1;
    AJFWMDFTVVFMHY-NSHDSACASA-N    		 CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP
    (=O)(O)O)O; CC(=O)SCCNC(=O)CCNC(=O)[CH](
    O)C(C)(C)CO[P](O)(O)=O; CC(=O)SCCNC(=O)C
    CNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O; CC(
    =O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O
    )O    		 ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] ethanethioate
    8448
    6VH    		 1 C32 H40 F6 O4 InChI=1S/C32H40F6O4/c1-20
    -23(18-24(39)19-27(20)40)
    12-11-22-9-6-16-29(4)25(1
    3-14-26(22)29)21(8-5-15-2
    8(2,3)41)10-7-17-30(42,31
    (33,34)35)32(36,37)38/h11
    -12,21,24-27,39-42H,1,6,8
    -10,13-14,16,18-19H2,2-4H
    3/b22-11+,23-12-/t21-,24-
    ,25-,26+,27+,29-/m1/s1;
    IOHHJACKQNKBKZ-GEJQTTJQSA-N    		 CC(C)(O)C#CC[CH](CC#CC(O)(C(F)(F)F)C(F)(
    F)F)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](
    O)C[CH](O)C3=C; CC12CCCC(=CC=C3CC(CC(C3=
    C)O)O)C1CCC2C(CC#CC(C)(C)O)CC#CC(C(F)(F)
    F)(C(F)(F)F)O; CC(C)(O)C#CC[C@H](CC#CC(O
    )(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2C(\CCC
    [C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C;
    C[C@]12CCCC(=C/C=C\3/C[C@H](C[C@@H](C3=
    C)O)O)[C@@H]1CC[C@@H]2[C@H](CC#CC(C)(C)O
    )CC#CC(C(F)(F)F)(C(F)(F)F)O    		 (1~{R},3~{S},5~{Z})-5-[2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(6~{R})-1,1,1-tris(fluoranyl)-10-methyl-2,10-bis(oxidanyl)-2-(trifluoromethyl)undeca-3,8-diyn-6-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
    8449
    6VJ
    CHEMBL2443019
    ZINC000096939414    		 1 C34 H28 O13 S3 InChI=1S/C34H28O13S3/c35-
    31-20-6-19(18-4-2-1-3-5-1
    8)7-21(31)9-23-13-29(49(4
    2,43)44)15-25(33(23)37)11
    -27-17-30(50(45,46)47)16-
    26(34(27)38)10-24-14-28(4
    8(39,40)41)12-22(8-20)32(
    24)36/h1-7,12-17,35-38H,8
    -11H2,(H,39,40,41)(H,42,4
    3,44)(H,45,46,47);
    YFNBDSGSCMLGRM-UHFFFAOYSA-N    		 Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2
    )c6ccccc6)c5O)[S](O)(=O)=O)c4O)[S](O)(=O
    )=O)c3O)[S](O)(=O)=O; c1ccc(cc1)c2cc3c(c
    (c2)Cc4cc(cc(c4O)Cc5cc(cc(c5O)Cc6cc(cc(c
    6O)C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O    		 Phenyl-trisulfonatocalix[4]arene
    8450
    6VK    		 2 C22 H25 N3 O InChI=1S/C22H25N3O/c1-21(
    2)11-15-17(16(26)12-21)22
    (3,14-7-5-4-6-8-14)18-19(
    13-9-10-13)24-25-20(18)23
    -15/h4-8,13H,9-12H2,1-3H3
    ,(H2,23,24,25)/t22-/m1/s1;
    YKPIWOGXCSQLFH-JOCHJYFZSA-N    		 CC1(CC2=C(C(=O)C1)C(c3c([nH]nc3N2)C4CC4)
    (C)c5ccccc5)C; CC1(C)CC(=O)C2=C(C1)Nc3n[
    nH]c(C4CC4)c3[C@]2(C)c5ccccc5; CC1(C)CC(
    =O)C2=C(C1)Nc3n[nH]c(C4CC4)c3[C]2(C)c5cc
    ccc5; C[C@@]1(c2c([nH]nc2NC3=C1C(=O)CC(C
    3)(C)C)C4CC4)c5ccccc5    		 (4~{S})-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
    8451
    6VL
    CHEMBL4438334    		 6 C20 H23 N3 O InChI=1S/C20H23N3O/c1-4-2
    0(13-8-6-5-7-9-13)14-12-2
    1-23-18(14)22-15-10-19(2,
    3)11-16(24)17(15)20/h5-9,
    12H,4,10-11H2,1-3H3,(H2,2
    1,22,23)/t20-/m0/s1;
    NCKLQXXBRWCYMA-FQEVSTJZSA-N    		 CCC1(c2c[nH]nc2NC3=C1C(=O)CC(C3)(C)C)c4c
    cccc4; CC[C@@]1(c2c[nH]nc2NC3=C1C(=O)CC(
    C3)(C)C)c4ccccc4; CC[C]1(c2ccccc2)c3c[nH
    ]nc3NC4=C1C(=O)CC(C)(C)C4; CC[C@]1(c2ccc
    cc2)c3c[nH]nc3NC4=C1C(=O)CC(C)(C)C4    		 (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
    8452
    6VM    		 2 C24 H31 N3 O InChI=1S/C24H31N3O/c1-22(
    2,3)12-17-20-21(27-26-17)
    25-16-13-23(4,5)14-18(28)
    19(16)24(20,6)15-10-8-7-9
    -11-15/h7-11H,12-14H2,1-6
    H3,(H2,25,26,27)/t24-/m1/
    s1;
    YZRXTIGAQRIAEX-XMMPIXPASA-N    		 C[C@@]1(c2c([nH]nc2NC3=C1C(=O)CC(C3)(C)C
    )CC(C)(C)C)c4ccccc4; CC(C)(C)Cc1[nH]nc2N
    C3=C(C(=O)CC(C)(C)C3)[C@@](C)(c4ccccc4)c
    12; CC1(CC2=C(C(=O)C1)C(c3c([nH]nc3N2)CC
    (C)(C)C)(C)c4ccccc4)C; CC(C)(C)Cc1[nH]nc
    2NC3=C(C(=O)CC(C)(C)C3)[C](C)(c4ccccc4)c
    12    		 (4~{S})-3-(2,2-dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
    8453
    6VN
    ZINC000584905017    		 4 C26 H33 N3 O2 InChI=1S/C26H33N3O2/c1-16
    (2)18-6-9-20(10-7-18)27-2
    5-28-22-13-19(24(30)31)8-
    11-23(22)29(25)21-12-17(3
    )14-26(4,5)15-21/h6-11,13
    ,16-17,21H,12,14-15H2,1-5
    H3,(H,27,28)(H,30,31)/t17
    -,21+/m1/s1;
    GWMNDWCQEWDFPA-UTKZUKDTSA-N    		 CC1CC(CC(C1)(C)C)n2c3ccc(cc3nc2Nc4ccc(cc
    4)C(C)C)C(=O)O; C[C@@H]1C[C@@H](CC(C1)(C
    )C)n2c3ccc(cc3nc2Nc4ccc(cc4)C(C)C)C(=O)O
    ; C[C@@H]1C[C@@H](CC(C)(C)C1)n2c(Nc3ccc(
    cc3)C(C)C)nc4cc(ccc24)C(O)=O; C[CH]1C[CH
    ](CC(C)(C)C1)n2c(Nc3ccc(cc3)C(C)C)nc4cc(
    ccc24)C(O)=O    		 2-[(4-propan-2-ylphenyl)amino]-1-[(1~{S},5~{S})-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
    8454
    6VO
    ZINC000584904898    		 0 C9 H21 N O2 InChI=1S/C9H21NO2/c1-6(2)
    5-7(10)8(11)9(3,4)12/h6-8
    ,11-12H,5,10H2,1-4H3/t7-,
    8+/m0/s1;
    BLMWTYBDSWORQD-JGVFFNPUSA-N    		 CC(C)C[C@@H]([C@H](C(C)(C)O)O)N; CC(C)C[
    C@H](N)[C@@H](O)C(C)(C)O; CC(C)C[CH](N)[
    CH](O)C(C)(C)O; CC(C)CC(C(C(C)(C)O)O)N    		 (3~{R},4~{S})-4-azanyl-2,6-dimethyl-heptane-2,3-diol
    8455
    6VP
    ZINC000002738988    		 10 C7 H4 N2 O3 InChI=1S/C7H4N2O3/c8-4-5-
    3-6(9(11)12)1-2-7(5)10/h1
    -3,10H;
    MPQNPFJBRPRBFF-UHFFFAOYSA-N    		 Oc1ccc(cc1C#N)[N+]([O-])=O; c1cc(c(cc1[N
    +](=O)[O-])C#N)O    		 5-nitro-2-oxidanyl-benzenecarbonitrile;
    2-hydroxy-5-nitrobenzonitrile
    8456
    6VQ    		 4 C22 H34 N10 O19 P4 S2 InChI=1S/C22H32N10O19P4S2
    /c1-29-5-31(15-9(29)17(37
    )27-21(23)25-15)19-13(35)
    11(33)7(47-19)3-45-54(43,
    56)50-52(39,40)49-53(41,4
    2)51-55(44,57)46-4-8-12(3
    4)14(36)20(48-8)32-6-30(2
    )10-16(32)26-22(24)28-18(
    10)38/h5-8,11-14,19-20,33
    -36H,3-4H2,1-2H3,(H8-2,23
    ,24,25,26,27,28,37,38,39,
    40,41,42,43,44,56,57)/p+2
    /t7-,8-,11-,12-,13-,14-,1
    9-,20-,54-,55-/m1/s1;
    SZQMTBAJCPCVLP-BZDQESSTSA-P    		 C[n+]1cn(c2c1C(=O)N=C(N2)N)[C@H]3[C@@H](
    [C@@H]([C@H](O3)CO[P@](=O)(OP(=O)(O)OP(=
    O)(O)O[P@@](=O)(OC[C@@H]4[C@H]([C@H]([C@
    @H](O4)n5c[n+](c6c5NC(=NC6=O)N)C)O)O)S)S
    )O)O; C[n+]1cn([C@@H]2O[C@H](CO[P@](S)(=
    O)O[P](O)(=O)O[P](O)(=O)O[P@@](S)(=O)OC[
    C@H]3O[C@H]([C@H](O)[C@@H]3O)n4c[n+](C)c
    5C(=O)N=C(N)Nc45)[C@@H](O)[C@H]2O)c6NC(=
    NC(=O)c16)N; C[n+]1cn(c2c1C(=O)N=C(N2)N)
    C3C(C(C(O3)COP(=O)(OP(=O)(O)OP(=O)(O)OP(
    =O)(OCC4C(C(C(O4)n5c[n+](c6c5NC(=NC6=O)N
    )C)O)O)S)S)O)O; C[n+]1cn([CH]2O[CH](CO[P
    ](S)(=O)O[P](O)(=O)O[P](O)(=O)O[P](S)(=O
    )OC[CH]3O[CH]([CH](O)[CH]3O)n4c[n+](C)c5
    C(=O)N=C(N)Nc45)[CH](O)[CH]2O)c6NC(=NC(=
    O)c16)N    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-3~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl] [[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-3~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate
    8457
    6VR
    CHEMBL3961799
    ZINC000168217890    		 2 C23 H35 N5 O2 InChI=1S/C23H35N5O2/c1-16
    (2)15-28(17-8-6-10-24-12-
    17)21(29)19-14-26-22(23(3
    ,4)5)27-20(19)25-13-18-9-
    7-11-30-18/h7,9,11,14,16-
    17,24H,6,8,10,12-13,15H2,
    1-5H3,(H,25,26,27)/t17-/m
    0/s1;
    RRLGPXVRIYOXIU-KRWDZBQOSA-N    		 CC(C)CN([CH]1CCCNC1)C(=O)c2cnc(nc2NCc3oc
    cc3)C(C)(C)C; CC(C)CN([C@H]1CCCNC1)C(=O)
    c2cnc(nc2NCc3occc3)C(C)(C)C; CC(C)CN(C1C
    CCNC1)C(=O)c2cnc(nc2NCc3ccco3)C(C)(C)C;
    CC(C)CN([C@H]1CCCNC1)C(=O)c2cnc(nc2NCc3c
    cco3)C(C)(C)C    		 2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide
    8458
    6VS
    CHEMBL3958809
    ZINC000043205165    		 2 C27 H46 N6 O4 InChI=1S/C27H46N6O4/c1-19
    (2)18-33(21-14-20(15-28-1
    6-21)24(34)32-9-12-37-13-
    10-32)25(35)22-17-30-26(2
    7(3,4)5)31-23(22)29-8-7-1
    1-36-6/h17,19-21,28H,7-16
    ,18H2,1-6H3,(H,29,30,31)/
    t20-,21+/m1/s1;
    ISBMTDVOSWIALV-RTWAWAEBSA-N    		 COCCCNc1nc(ncc1C(=O)N(CC(C)C)[CH]2CNC[CH
    ](C2)C(=O)N3CCOCC3)C(C)(C)C; CC(C)CN(C1C
    C(CNC1)C(=O)N2CCOCC2)C(=O)c3cnc(nc3NCCCO
    C)C(C)(C)C; COCCCNc1nc(ncc1C(=O)N(CC(C)C
    )[C@@H]2CNC[C@@H](C2)C(=O)N3CCOCC3)C(C)(
    C)C; CC(C)CN([C@H]1C[C@H](CNC1)C(=O)N2CC
    OCC2)C(=O)c3cnc(nc3NCCCOC)C(C)(C)C    		 2-~{tert}-butyl-4-(3-methoxypropylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]pyrimidine-5-carboxamide
    8459
    6VT
    CHEMBL3891221
    ZINC000205126451    		 2 C19 H16 Cl N O3 InChI=1S/C19H16ClNO3/c20-
    16-9-17-14(15(10-21-17)18
    (22)23)8-13(16)11-2-4-12(
    5-3-11)19(24)6-1-7-19/h2-
    5,8-10,21,24H,1,6-7H2,(H,
    22,23);
    FHQXLWCFSUSXBF-UHFFFAOYSA-N    		 OC(=O)c1c[nH]c2cc(Cl)c(cc12)c3ccc(cc3)C4
    (O)CCC4; c1cc(ccc1c2cc3c(cc2Cl)[nH]cc3C(
    =O)O)C4(CCC4)O    		 6-chloranyl-5-[4-(1-oxidanylcyclobutyl)phenyl]-1~{H}-indole-3-carboxylic acid
    8460
    6VU
    CHEMBL3990145    		 2 C27 H41 N5 O4 InChI=1S/C27H41N5O4/c1-20
    (2)19-32(22-16-21(17-28-1
    8-22)26(33)30-11-14-36-15
    -12-30)27(34)25-29-23-8-4
    -5-9-24(23)31(25)10-6-7-1
    3-35-3/h4-5,8-9,20-22,28H
    ,6-7,10-19H2,1-3H3/t21-,2
    2+/m1/s1;
    RHIBAIKQWJNESW-YADHBBJMSA-N    		 CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)c3n
    c4ccccc4n3CCCCOC; COCCCCn1c2ccccc2nc1C(=
    O)N(CC(C)C)[CH]3CNC[CH](C3)C(=O)N4CCOCC4
    ; COCCCCn1c2ccccc2nc1C(=O)N(CC(C)C)[C@@H
    ]3CNC[C@@H](C3)C(=O)N4CCOCC4; CC(C)CN([C
    @H]1C[C@H](CNC1)C(=O)N2CCOCC2)C(=O)c3nc4
    ccccc4n3CCCCOC    		 1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide
    8461
    6VV
    ZINC000000388466    		 1 C5 H10 O2 InChI=1S/C5H10O2/c6-4-2-1
    -3-5(4)7/h4-7H,1-3H2/t4-,
    5-/m1/s1;
    VCVOSERVUCJNPR-RFZPGFLSSA-N    		 O[CH]1CCC[CH]1O; C1CC(C(C1)O)O; O[C@@H]1
    CCC[C@H]1O; C1C[C@H]([C@@H](C1)O)O    		 (1~{R},2~{R})-cyclopentane-1,2-diol
    8462
    6VW
    CHEMBL757
    DB13169
    ZINC000003814379    		 1 C18 H26 O2 InChI=1S/C18H26O2/c1-18-9
    -8-14-13-5-3-12(19)10-11(
    13)2-4-15(14)16(18)6-7-17
    (18)20/h10,13-17,20H,2-9H
    2,1H3/t13-,14+,15+,16-,17
    -,18-/m0/s1;
    NPAGDVCDWIYMMC-IZPLOLCNSA-N    		 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]
    34)[C@@H]1CC[C@@H]2O; C[C]12CC[CH]3[CH](
    CCC4=CC(=O)CC[CH]34)[CH]1CC[CH]2O; C[C@]
    12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C
    C(=O)CC[C@H]34; CC12CCC3C(C1CCC2O)CCC4=C
    C(=O)CCC34    		 (8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-methyl-17-oxidanyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclop enta[a]phenanthren-3-one;
    19-nortestosterone
    8463
    6VX
    ZINC000584905219    		 1 C15 H12 N2 O4 S2 InChI=1S/C15H12N2O4S2/c18
    -14(13(23(19,20)21)10-6-2
    -1-3-7-10)17-15-16-11-8-4
    -5-9-12(11)22-15/h1-9,13H
    ,(H,16,17,18)(H,19,20,21)
    /t13-/m0/s1;
    VEVZMUHLTRGYHA-ZDUSSCGKSA-N    		 O[S](=O)(=O)[C@H](C(=O)Nc1sc2ccccc2n1)c3
    ccccc3; c1ccc(cc1)C(C(=O)Nc2nc3ccccc3s2)
    S(=O)(=O)O; c1ccc(cc1)[C@@H](C(=O)Nc2nc3
    ccccc3s2)S(=O)(=O)O; O[S](=O)(=O)[CH](C(
    =O)Nc1sc2ccccc2n1)c3ccccc3    		 (1~{S})-2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-1-phenyl-ethanesulfonic acid
    8464
    6VY
    ZINC000584905115    		 1 C14 H13 N O4 S InChI=1S/C14H13NO4S/c16-1
    4(15-12-9-5-2-6-10-12)13(
    20(17,18)19)11-7-3-1-4-8-
    11/h1-10,13H,(H,15,16)(H,
    17,18,19)/t13-/m0/s1;
    PCEDFPTYRADALF-ZDUSSCGKSA-N    		 O[S](=O)(=O)[CH](C(=O)Nc1ccccc1)c2ccccc2
    ; O[S](=O)(=O)[C@H](C(=O)Nc1ccccc1)c2ccc
    cc2; c1ccc(cc1)C(C(=O)Nc2ccccc2)S(=O)(=O
    )O; c1ccc(cc1)[C@@H](C(=O)Nc2ccccc2)S(=O
    )(=O)O    		 (1~{S})-2-oxidanylidene-1-phenyl-2-phenylazanyl-ethanesulfonic acid
    8465
    6VZ
    CHEMBL4475942
    ZINC000584905121    		 1 C27 H36 N6 O4 InChI=1S/C27H36N6O4/c1-29
    -25(34)23-12-20(14-33(23)
    27(35)18-5-6-19(13-28)24(
    11-18)36-2)32-9-7-21-22(1
    5-32)30-16-31-26(21)37-10
    -8-17-3-4-17/h5-6,11,16-1
    7,20,23H,3-4,7-10,12-15,2
    8H2,1-2H3,(H,29,34)/t20-,
    23-/m0/s1;
    PZBPHXPZLFDRAP-REWPJTCUSA-N    		 CNC(=O)C1CC(CN1C(=O)c2ccc(c(c2)OC)CN)N3C
    Cc4c(ncnc4OCCC5CC5)C3; CNC(=O)[C@@H]1C[C
    @@H](CN1C(=O)c2ccc(c(c2)OC)CN)N3CCc4c(nc
    nc4OCCC5CC5)C3; CNC(=O)[CH]1C[CH](CN1C(=
    O)c2ccc(CN)c(OC)c2)N3CCc4c(C3)ncnc4OCCC5
    CC5; CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c2ccc
    (CN)c(OC)c2)N3CCc4c(C3)ncnc4OCCC5CC5    		 (2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-[4-(2-cyclopropylethoxy)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]-~{N}-methyl-pyrrolidine-2-carboxamide
    8466
    6W0
    CHEMBL4066708
    ZINC000040786272    		 1 C16 H16 N2 O2 S InChI=1S/C16H16N2O2S/c1-1
    8-13-6-7-21-15(13)9-14(18
    )16(19)17-12-5-3-4-11(8-1
    2)10-20-2/h3-9H,10H2,1-2H
    3,(H,17,19);
    ZQZRVLFBPXQREF-UHFFFAOYSA-N    		 COCc1cccc(NC(=O)c2cc3sccc3n2C)c1; Cn1c2c
    csc2cc1C(=O)Nc3cccc(c3)COC    		 ~{N}-[3-(methoxymethyl)phenyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide
    8467
    6W1
    CHEMBL4081995
    ZINC000584905102    		 1 C26 H27 N3 O3 S InChI=1S/C26H27N3O3S/c1-2
    9-23-11-13-33-25(23)14-24
    (29)26(30)28-22-5-3-2-4-1
    9(22)17-32-21-8-6-20(7-9-
    21)31-16-18-10-12-27-15-1
    8/h2-9,11,13-14,18,27H,10
    ,12,15-17H2,1H3,(H,28,30)
    /t18-/m1/s1;
    OAZVHMYGOGQYLZ-GOSISDBHSA-N    		 Cn1c2ccsc2cc1C(=O)Nc3ccccc3COc4ccc(cc4)O
    C[C@@H]5CCNC5; Cn1c(cc2sccc12)C(=O)Nc3cc
    ccc3COc4ccc(OC[C@@H]5CCNC5)cc4; Cn1c2ccs
    c2cc1C(=O)Nc3ccccc3COc4ccc(cc4)OCC5CCNC5
    ; Cn1c(cc2sccc12)C(=O)Nc3ccccc3COc4ccc(O
    C[CH]5CCNC5)cc4    		 4-methyl-~{N}-[2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
    8468
    6W2
    CHEMBL3414689
    ZINC000000211272    		 1 C10 H10 N2 O3 S2 InChI=1S/C10H10N2O3S2/c1-
    15-8-2-4-9(5-3-8)17(13,14
    )12-10-11-6-7-16-10/h2-7H
    ,1H3,(H,11,12);
    FCHMFOFNAFKQJR-UHFFFAOYSA-N    		 O=S(=O)(Nc1nccs1)c2ccc(OC)cc2; COc1ccc(c
    c1)S(=O)(=O)Nc2nccs2; COc1ccc(cc1)[S](=O
    )(=O)Nc2sccn2    		 4-METHOXY-N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE
    8469
    6W3
    CHEMBL4068323
    ZINC000584905094    		 1 C27 H29 N3 O3 S InChI=1S/C27H29N3O3S/c1-2
    9-14-11-22(12-15-29)33-21
    -9-7-20(8-10-21)32-18-19-
    5-3-4-6-23(19)28-27(31)25
    -17-26-24(30(25)2)13-16-3
    4-26/h3-10,13,16-17,22H,1
    1-12,14-15,18H2,1-2H3,(H,
    28,31);
    NAKRWHICVCPKFI-UHFFFAOYSA-N    		 Cn1c2ccsc2cc1C(=O)Nc3ccccc3COc4ccc(cc4)O
    C5CCN(CC5)C; CN1CCC(CC1)Oc2ccc(OCc3ccccc
    3NC(=O)c4cc5sccc5n4C)cc2    		 4-methyl-~{N}-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
    8470
    6W4
    CHEMBL4448473    		 1 C32 H34 N6 O2 InChI=1S/C32H34N6O2/c33-1
    8-22-11-13-26(14-12-22)32
    (40)37-20-27(38-21-29(35-
    36-38)25-15-16-25)17-30(3
    7)31(39)34-19-28(23-7-3-1
    -4-8-23)24-9-5-2-6-10-24/
    h1-14,21,25,27-28,30H,15-
    20,33H2,(H,34,39)/t27-,30
    -/m0/s1;
    YBZBHUMSHGXQNF-FIBWVYCGSA-N    		 c1ccc(cc1)C(CNC(=O)[C@@H]2C[C@@H](CN2C(=
    O)c3ccc(cc3)CN)n4cc(nn4)C5CC5)c6ccccc6;
    NCc1ccc(cc1)C(=O)N2C[C@H](C[C@H]2C(=O)NC
    C(c3ccccc3)c4ccccc4)n5cc(nn5)C6CC6; c1cc
    c(cc1)C(CNC(=O)C2CC(CN2C(=O)c3ccc(cc3)CN
    )n4cc(nn4)C5CC5)c6ccccc6; NCc1ccc(cc1)C(
    =O)N2C[CH](C[CH]2C(=O)NCC(c3ccccc3)c4ccc
    cc4)n5cc(nn5)C6CC6    		 (2~{S},4~{S})-1-[4-(aminomethyl)phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
    8471
    6W5    		 2 C14 H26 N3 O8 P InChI=1S/C14H26N3O8P/c1-4
    -10(18)15-7-8-16-11(19)5-
    6-17-13(21)12(20)14(2,3)9
    -25-26(22,23)24/h4,12,20H
    ,1,5-9H2,2-3H3,(H,15,18)(
    H,16,19)(H,17,21)(H2,22,2
    3,24)/t12-/m1/s1;
    BHBIKTJIKWGGMD-GFCCVEGCSA-N    		 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCNC(=
    O)C=C)O; CC(C)(CO[P](O)(O)=O)[CH](O)C(=O
    )NCCC(=O)NCCNC(=O)C=C; CC(C)(CO[P](O)(O)
    =O)[C@H](O)C(=O)NCCC(=O)NCCNC(=O)C=C; CC
    (C)(COP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCN
    C(=O)C=C)O    		 [(3~{S})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(prop-2-enoylamino)ethylamino]propyl]amino]butyl] dihydrogen phosphate
    8472
    6W6
    ZINC000584904907    		 2 C9 H5 Cl2 N O2 S InChI=1S/C9H5Cl2NO2S/c10-
    6-1-2-7(11)12(6)5-3-4-15-
    8(5)9(13)14/h1-4H,(H,13,1
    4);
    BQBZZKAKSYADDO-UHFFFAOYSA-N    		 c1cc(n(c1Cl)c2ccsc2C(=O)O)Cl; OC(=O)c1sc
    cc1n2c(Cl)ccc2Cl    		 3-[2,5-bis(chloranyl)pyrrol-1-yl]thiophene-2-carboxylic acid
    8473
    6W7
    CHEMBL4294529    		 4 C10 H14 N5 O5 P InChI=1S/C10H14N5O5P/c16-
    10-8-9(12-3-13-10)15(4-14
    -8)6-1-11-2-7(6)20-5-21(1
    7,18)19/h3-4,6-7,11H,1-2,
    5H2,(H,12,13,16)(H2,17,18
    ,19)/t6-,7+/m1/s1;
    YFBRPISOXMPUHB-RQJHMYQMSA-N    		 c1nc2c(n1C3CNCC3OCP(=O)(O)O)N=CNC2=O; c1
    nc2c(n1[C@@H]3CNC[C@@H]3OCP(=O)(O)O)N=CN
    C2=O; O[P](O)(=O)CO[CH]1CNC[CH]1n2cnc3C(
    =O)NC=Nc23; O[P](O)(=O)CO[C@H]1CNC[C@H]1
    n2cnc3C(=O)NC=Nc23    		 [(3~{S},4~{R})-4-(6-oxidanylidene-1~{H}-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid;
    [3S,4R]-(4-(Hypoxanthin-9-yl)pyrrolidin-3-yl)-oxymethanephosphonic acid
    8474
    6W8
    CHEMBL4283940    		 4 C10 H15 N6 O5 P InChI=1S/C10H15N6O5P/c11-
    10-14-8-7(9(17)15-10)13-3
    -16(8)5-1-12-2-6(5)21-4-2
    2(18,19)20/h3,5-6,12H,1-2
    ,4H2,(H2,18,19,20)(H3,11,
    14,15,17)/t5-,6+/m1/s1;
    LMOOKHOOULQCAZ-RITPCOANSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3CNC[CH]3OC[P](
    O)(O)=O; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3CNC
    [C@@H]3OC[P](O)(O)=O; c1nc2c(n1[C@@H]3CN
    C[C@@H]3OCP(=O)(O)O)N=C(NC2=O)N; c1nc2c(
    n1C3CNCC3OCP(=O)(O)O)N=C(NC2=O)N    		 [(3~{S},4~{R})-4-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid;
    [3S,4R]-(4-(Guanin-9-yl)pyrrolidin-3-yl)oxymethanephosphonic acid
    8475
    6W9
    CHEMBL3394311
    ZINC000299869103    		 2 C13 H23 N5 O7 P2 InChI=1S/C13H23N5O7P2/c19
    -13-11-12(14-9-15-13)18(1
    0-16-11)5-4-17(6-8-27(23,
    24)25)3-1-2-7-26(20,21)22
    /h9-10H,1-8H2,(H,14,15,19
    )(H2,20,21,22)(H2,23,24,2
    5);
    UBBYDRJNNDXCEB-UHFFFAOYSA-N    		 O[P](O)(=O)CCCCN(CCn1cnc2C(=O)NC=Nc12)CC
    [P](O)(O)=O; c1nc2c(n1CCN(CCCCP(=O)(O)O)
    CCP(=O)(O)O)N=CNC2=O    		 2-[2-(6-oxidanylidene-1~{H}-purin-9-yl)ethyl-(4-phosphonobutyl)amino]ethylphosphonic acid;
    9-[N-(Phosphonoethyl)-N-(phosphonobutyl)-2-aminoethyl]-hypoxanthine
    8476
    6WA
    CHEMBL4849719    		 2 C13 H22 N4 O7 P2 InChI=1S/C13H22N4O7P2/c18
    -13-12-11(15-9-16-13)10(7
    -14-12)8-17(3-1-5-25(19,2
    0)21)4-2-6-26(22,23)24/h7
    ,9,14H,1-6,8H2,(H,15,16,1
    8)(H2,19,20,21)(H2,22,23,
    24);
    UJUSHVYEYJBIDB-UHFFFAOYSA-N    		 O[P](O)(=O)CCCN(CCC[P](O)(O)=O)Cc1c[nH]c
    2C(=O)NC=Nc12; c1c(c2c([nH]1)C(=O)NC=N2)
    CN(CCCP(=O)(O)O)CCCP(=O)(O)O    		 3-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methyl-(3-phosphonopropyl)amino]propylphosphonic acid;
    9-[N,N-(Bis-3-phosphonopropyl)aminomethyl]-9-deazahypoxanthine
    8477
    6WB
    ZINC000473110893    		 2 C12 H20 N5 O6 P InChI=1S/C12H20N5O6P/c18-
    6-9(19)5-16(3-4-24(21,22)
    23)1-2-17-8-15-10-11(17)1
    3-7-14-12(10)20/h7-9,18-1
    9H,1-6H2,(H,13,14,20)(H2,
    21,22,23)/t9-/m0/s1;
    XBILBXZMSMIUBY-VIFPVBQESA-N    		 c1nc2c(n1CCN(CCP(=O)(O)O)C[C@@H](CO)O)N=
    CNC2=O; c1nc2c(n1CCN(CCP(=O)(O)O)CC(CO)O
    )N=CNC2=O; OC[CH](O)CN(CCn1cnc2C(=O)NC=N
    c12)CC[P](O)(O)=O; OC[C@@H](O)CN(CCn1cnc
    2C(=O)NC=Nc12)CC[P](O)(O)=O    		 2-[[(2~{S})-2,3-bis(oxidanyl)propyl]-[2-(6-oxidanylidene-1~{H}-purin-9-yl)ethyl]amino]ethylphosphonic acid;
    2-((2,3-Dihydroxypropyl)(2-(hypoxanthin-9-yl)ethyl)amino)ethylphosphonic acid
    8478
    6WC
    CHEMBL2325753
    ZINC000095584060    		 2 C11 H18 N4 O9 P2 InChI=1S/C11H18N4O9P2/c16
    -11-9-10(12-4-13-11)15(5-
    14-9)1-8(2-23-6-25(17,18)
    19)3-24-7-26(20,21)22/h4-
    5,8H,1-3,6-7H2,(H,12,13,1
    6)(H2,17,18,19)(H2,20,21,
    22);
    UAIJWVVEDWVBMI-UHFFFAOYSA-N    		 c1nc2c(n1CC(COCP(=O)(O)O)COCP(=O)(O)O)N=
    CNC2=O; O[P](O)(=O)COCC(COC[P](O)(O)=O)C
    n1cnc2C(=O)NC=Nc12    		 [2-[(6-oxidanylidene-1~{H}-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
    8479
    6WD
    CHEMBL4444341
    ZINC000221397873    		 1 C15 H14 F2 N4 S InChI=1S/C15H14F2N4S/c1-1
    5(11-3-2-10(16)4-12(11)17
    )5-13(22-14(18)21-15)9-6-
    19-8-20-7-9/h2-4,6-8,13H,
    5H2,1H3,(H2,18,21)/t13-,1
    5-/m0/s1;
    AHFBBIPUKVCJEP-ZFWWWQNUSA-N    		 C[C@]1(C[C@H](SC(=N1)N)c2cncnc2)c3ccc(cc
    3F)F; C[C]1(C[CH](SC(=N1)N)c2cncnc2)c3cc
    c(F)cc3F; CC1(CC(SC(=N1)N)c2cncnc2)c3ccc
    (cc3F)F; C[C@]1(C[C@H](SC(=N1)N)c2cncnc2
    )c3ccc(F)cc3F    		 (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine
    8480
    6WE
    CHEMBL4551234
    ZINC000220036741    		 1 C16 H17 F2 N3 O S InChI=1S/C16H17F2N3OS/c1-
    8-14(9(2)22-21-8)13-7-16(
    3,20-15(19)23-13)11-5-4-1
    0(17)6-12(11)18/h4-6,13H,
    7H2,1-3H3,(H2,19,20)/t13-
    ,16-/m0/s1;
    XCTPNVXKKHOANI-BBRMVZONSA-N    		 Cc1onc(C)c1[C@@H]2C[C@](C)(N=C(N)S2)c3cc
    c(F)cc3F; Cc1c(c(on1)C)C2CC(N=C(S2)N)(C)
    c3ccc(cc3F)F; Cc1c(c(on1)C)[C@@H]2C[C@@]
    (N=C(S2)N)(C)c3ccc(cc3F)F; Cc1onc(C)c1[C
    H]2C[C](C)(N=C(N)S2)c3ccc(F)cc3F    		 (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
    8481
    6WF    		 2 C17 H18 Fe N3 O S InChI=1S/C17H19N3OS.Fe/c2
    1-16-9-8-13-6-2-3-7-14(13
    )15(16)12-18-19-17(22)20-
    10-4-1-5-11-20;/h2-3,6-9,
    12,21H,1,4-5,10-11H2,(H,1
    9,22);/q;+1/p-1/b18-12+;;
    XLACDVBHSFVMPE-XMMWENQYSA-M    		 c1ccc2c(c1)ccc3c2C=[N+]4NC(=[S-][Fe]4O3)
    N5CCCCC5; C1CCN(CC1)C2=[S-][Fe]3Oc4ccc5c
    cccc5c4C=[N+]3N2    		 14-piperidin-1-yl-11-oxa-13$l^{3}-thia-15,16$l^{4}-diaza-12$l^{3}-ferratetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),2(7),3,5,8,13,16-heptaene
    8482
    6WG
    ZINC000039235004    		 9 C12 H15 N O InChI=1S/C12H15NO/c14-10-
    13-9-5-4-8-12(13)11-6-2-1
    -3-7-11/h1-3,6-7,10,12H,4
    -5,8-9H2/t12-/m1/s1;
    MUZIXORETQNNBG-GFCCVEGCSA-N    		 c1ccc(cc1)[C@H]2CCCCN2C=O; O=CN1CCCC[C@@
    H]1c2ccccc2; O=CN1CCCC[CH]1c2ccccc2; c1c
    cc(cc1)C2CCCCN2C=O    		 (2~{R})-2-phenylpiperidine-1-carbaldehyde
    8483
    6WH
    CHEMBL4441232
    ZINC000584904895    		 1 C31 H38 N6 O3 InChI=1S/C31H38N6O3/c1-40
    -29-15-22(13-14-23(29)17-
    32)31(39)36-18-24(37-19-2
    7(34-35-37)21-11-12-21)16
    -28(36)30(38)33-26-10-6-5
    -9-25(26)20-7-3-2-4-8-20/
    h2-4,7-8,13-15,19,21,24-2
    6,28H,5-6,9-12,16-18,32H2
    ,1H3,(H,33,38)/t24-,25+,2
    6-,28-/m0/s1;
    AYVQDWAWTUYBGU-RVUATISTSA-N    		 COc1cc(ccc1CN)C(=O)N2CC(CC2C(=O)NC3CCCCC
    3c4ccccc4)n5cc(nn5)C6CC6; COc1cc(ccc1CN)
    C(=O)N2C[CH](C[CH]2C(=O)N[CH]3CCCC[CH]3c
    4ccccc4)n5cc(nn5)C6CC6; COc1cc(ccc1CN)C(
    =O)N2C[C@H](C[C@H]2C(=O)N[C@H]3CCCC[C@@H
    ]3c4ccccc4)n5cc(nn5)C6CC6    		 (2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-[(1~{S},2~{R})-2-phenylcyclohexyl]pyrrolidine-2-carboxamide
    8484
    6WI    		 2 C13 H19 N5 O14 P2 InChI=1S/C13H19N5O14P2/c1
    4-13-16-9-6(10(22)17-13)1
    5-3-18(9)11-8(21)7(20)5(3
    1-11)2-30-34(27,28)32-33(
    25,26)29-1-4(19)12(23)24/
    h3-5,7-8,11,19-21H,1-2H2,
    (H,23,24)(H,25,26)(H,27,2
    8)(H3,14,16,17,22)/t4-,5-
    ,7-,8-,11-/m1/s1;
    UBONPDGCIQEDRL-QWEIRQIHSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)
    (=O)O[P](O)(=O)OC[CH](O)C(O)=O)[CH](O)[C
    H]3O; c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=
    O)(O)OCC(C(=O)O)O)O)O)N=C(NC2=O)N; c1nc2
    c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)
    (O)OP(=O)(O)OC[C@H](C(=O)O)O)O)O)N=C(NC2
    =O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H]
    (CO[P](O)(=O)O[P](O)(=O)OC[C@@H](O)C(O)=
    O)[C@@H](O)[C@H]3O    		 3-(guanosine-5'-diphospho)-D-glycerate;
    3GPPG;
    (2~{R})-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-oxidanyl-propanoic acid
    8485
    6WJ
    ZINC000584904922    		 1 C21 H26 N4 O4 S2 InChI=1S/C21H26N4O4S2/c1-
    13-22-10-15(30-13)12-25-1
    9(26)17-9-16(31(28,29)23-
    21(2)7-8-21)5-6-18(17)24(
    20(25)27)11-14-3-4-14/h5-
    6,9-10,14,23,28-29H,3-4,7
    -8,11-12H2,1-2H3;
    CFFVPUNLEJMDHZ-UHFFFAOYSA-N    		 Cc1ncc(s1)CN2C(=O)c3cc(ccc3N(C2=O)CC4CC4
    )S(NC5(CC5)C)(O)O    		 1-(cyclopropylmethyl)-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione
    8486
    6WK
    ZINC000584904936    		 0 C7 H15 N O4 S3 InChI=1S/C7H15NO4S3/c8-4(
    7(11)12)2-14-15-3-6(10)5(
    9)1-13/h4-6,9-10,13H,1-3,
    8H2,(H,11,12)/t4-,5+,6+/m
    0/s1;
    CWMXJTTVAJOZEM-KVQBGUIXSA-N    		 N[CH](CSSC[CH](O)[CH](O)CS)C(O)=O; C([C@
    H]([C@@H](CSSC[C@@H](C(=O)O)N)O)O)S; C(C
    (C(CSSCC(C(=O)O)N)O)O)S; N[C@@H](CSSC[C@
    @H](O)[C@H](O)CS)C(O)=O    		 (2~{R})-2-azanyl-3-[[(2~{S},3~{S})-2,3-bis(oxidanyl)-4-sulfanyl-butyl]disulfanyl]propanoic acid
    8487
    6WL    		 2 C15 H11 F3 N2 O2 InChI=1S/C15H11F3N2O2/c1-
    20-14-10(3-2-4-11(14)15(1
    6,17)18)13(19-20)9-6-5-8(
    21)7-12(9)22/h2-7,21-22H,
    1H3;
    GRCDZFUAPCSCFH-UHFFFAOYSA-N    		 Cn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O;
    Cn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F    		 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol
    8488
    6WM
    CHEMBL270250
    ZINC000013835231    		 2 C25 H30 O2 InChI=1S/C25H30O2/c1-25-1
    2-11-21-20-10-8-19(26)14-
    17(20)7-9-22(21)23(25)15-
    18(24(25)27)13-16-5-3-2-4
    -6-16/h2-6,8,10,14,18,21-
    24,26-27H,7,9,11-13,15H2,
    1H3/t18-,21+,22+,23-,24-,
    25-/m0/s1;
    BLOLGUACGJBTQO-SKKBRJBHSA-N    		 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1
    C[C@@H]([C@@H]2O)Cc5ccccc5)O; CC12CCC3c4
    ccc(cc4CCC3C1CC(C2O)Cc5ccccc5)O; C[C]12C
    C[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](Cc5
    ccccc5)[CH]2O; C[C@]12CC[C@H]3[C@@H](CCc
    4cc(O)ccc34)[C@@H]1C[C@H](Cc5ccccc5)[C@@
    H]2O    		 (8~{R},9~{S},13~{S},14~{S},16~{R},17~{S})-13-methyl-16-(phenylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
    8489
    6WN
    CHEMBL1628056
    ZINC000013681698    		 2 C25 H26 O2 InChI=1S/C25H26O2/c1-25-1
    2-11-21-20-10-8-19(26)14-
    17(20)7-9-22(21)23(25)15-
    18(24(25)27)13-16-5-3-2-4
    -6-16/h2-6,8,10,13-14,21-
    23,26H,7,9,11-12,15H2,1H3
    /b18-13+/t21-,22-,23+,25+
    /m1/s1;
    QXZFHNQLOFFUHO-XCFFBTTBSA-N    		 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1
    C/C(=C\c5ccccc5)/C2=O)O; C[C]12CC[CH]3[C
    H](CCc4cc(O)ccc34)[CH]1CC(=Cc5ccccc5)C2=
    O; C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)
    [C@@H]1CC(=C/c5ccccc5)\C2=O; CC12CCC3c4c
    cc(cc4CCC3C1CC(=Cc5ccccc5)C2=O)O    		 (8~{R},9~{S},13~{S},14~{S},16~{E})-13-methyl-3-oxidanyl-16-(phenylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[ a]phenanthren-17-one;
    16-benzylidene estrone
    8490
    6WO    		 1 O W InChI=1S/O.W/q;+4;
    GBHDMKYJQRTNBP-UHFFFAOYSA-N    		 O=[W+4]; [W+4]=O OXO-TUNGSTEN(VI)
    8491
    6WP
    ZINC000221661182    		 2 C28 H22 O6 S InChI=1S/C28H22O6S/c29-20
    -12-8-18(9-13-20)26-24-16
    -25(28(33-24)27(26)19-10-
    14-21(30)15-11-19)35(31,3
    2)34-23-7-3-5-17-4-1-2-6-
    22(17)23/h1-15,24-25,28-3
    0H,16H2/t24-,25+,28+/m0/s
    1;
    OSZKYDDIASBEKJ-BXTSTYNKSA-N    		 Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S]
    (=O)(=O)Oc4cccc5ccccc45)c6ccc(O)cc6; c1c
    cc2c(c1)cccc2OS(=O)(=O)C3CC4C(=C(C3O4)c5
    ccc(cc5)O)c6ccc(cc6)O; Oc1ccc(cc1)C2=C([
    CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4cccc5ccccc
    45)c6ccc(O)cc6; c1ccc2c(c1)cccc2OS(=O)(=
    O)[C@@H]3C[C@H]4C(=C([C@@H]3O4)c5ccc(cc5
    )O)c6ccc(cc6)O    		 naphthalen-1-yl (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
    8492
    6WQ
    ZINC000584905220    		 2 C22 H17 Br O2 InChI=1S/C22H17BrO2/c23-1
    7-6-12-20-16(13-17)5-11-2
    1(20)22(14-1-7-18(24)8-2-
    14)15-3-9-19(25)10-4-15/h
    1-4,6-10,12-13,24-25H,5,1
    1H2;
    VHFWLOXCPAFWPR-UHFFFAOYSA-N    		 c1cc(ccc1C(=C2CCc3c2ccc(c3)Br)c4ccc(cc4)
    O)O; Oc1ccc(cc1)C(c2ccc(O)cc2)=C3CCc4cc(
    Br)ccc34    		 4-[(5-bromanyl-2,3-dihydroinden-1-ylidene)-(4-hydroxyphenyl)methyl]phenol
    8493
    6WR
    ZINC000584905123    		 2 C15 H17 Cl O2 InChI=1S/C15H17ClO2/c16-1
    4-8-11(17)3-5-12(14)9-1-4
    -13-10(7-9)2-6-15(13)18/h
    1,3,5,8,10,13,15,17-18H,2
    ,4,6-7H2/t10-,13+,15+/m1/
    s1;
    QQVIWGFCZXIXCJ-DGFSRKRXSA-N    		 c1cc(c(cc1O)Cl)C2=CCC3C(C2)CCC3O; O[CH]1
    CC[CH]2CC(=CC[CH]12)c3ccc(O)cc3Cl; c1cc(
    c(cc1O)Cl)C2=CC[C@H]3[C@@H](C2)CC[C@@H]3
    O; O[C@H]1CC[C@@H]2CC(=CC[C@H]12)c3ccc(O
    )cc3Cl    		 (1~{S},3~{a}~{R},7~{a}~{S})-5-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,7,7~{a}-hexahydro-1~{H}-inden-1-ol
    8494
    6WS
    CHEMBL363207
    ZINC000001530006    		 2 C14 H8 Cl4 InChI=1S/C14H8Cl4/c15-11-
    5-1-9(2-6-11)13(14(17)18)
    10-3-7-12(16)8-4-10/h1-8H;
    UCNVFOCBFJOQAL-UHFFFAOYSA-N    		 Clc1ccc(cc1)C(=C(Cl)Cl)c2ccc(Cl)cc2; c1c
    c(ccc1C(=C(Cl)Cl)c2ccc(cc2)Cl)Cl    		 1-[2,2-bis(chloranyl)-1-(4-chlorophenyl)ethenyl]-4-chloranyl-benzene
    8495
    6WT
    CHEMBL416898
    DB13424
    ZINC000001530011    		 2 C14 H9 Cl5 InChI=1S/C14H9Cl5/c15-11-
    5-1-9(2-6-11)13(14(17,18)
    19)10-3-7-12(16)8-4-10/h1
    -8,13H;
    YVGGHNCTFXOJCH-UHFFFAOYSA-N    		 c1cc(ccc1C(c2ccc(cc2)Cl)C(Cl)(Cl)Cl)Cl;
    Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl    		 1-chloranyl-4-[2,2,2-tris(chloranyl)-1-(4-chlorophenyl)ethyl]benzene
    8496
    6WU
    CHEMBL3318248
    ZINC000141227801    		 2 C16 H18 F2 O2 InChI=1S/C16H18F2O2/c1-16
    -5-4-9(6-10(16)2-3-15(16)
    20)11-7-13(18)14(19)8-12(
    11)17/h4,7-8,10,15,19-20H
    ,2-3,5-6H2,1H3/t10-,15+,1
    6+/m1/s1;
    IDSMMMGNALFBJL-VFVAKGGASA-N    		 C[C]12CC=C(C[CH]1CC[CH]2O)c3cc(F)c(O)cc3
    F; CC12CC=C(CC1CCC2O)c3cc(c(cc3F)O)F; C[
    C@]12CC=C(C[C@H]1CC[C@@H]2O)c3cc(c(cc3F)
    O)F; C[C@]12CC=C(C[C@H]1CC[C@@H]2O)c3cc(
    F)c(O)cc3F    		 (1~{S},3~{a}~{R},7~{a}~{S})-5-[2,5-bis(fluoranyl)-4-oxidanyl-phenyl]-7~{a}-methyl-1,2,3,3~{a},4,7-hexahydroinden-1-ol
    8497
    6WV
    ZINC000584905082    		 8 C24 H29 N O InChI=1S/C24H29NO/c1-24-1
    4-13-20-19-10-8-18(26)15-
    16(19)7-9-21(20)22(24)11-
    12-23(24)25-17-5-3-2-4-6-
    17/h2-6,8,10,15,20-23,25-
    26H,7,9,11-14H2,1H3/t20-,
    21-,22+,23+,24+/m1/s1;
    KXSGDIXLRIAMPQ-DJCPXJLLSA-N    		 CC12CCC3c4ccc(cc4CCC3C1CCC2Nc5ccccc5)O;
    C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1
    CC[C@@H]2Nc5ccccc5)O; C[C@]12CC[C@H]3[C@
    @H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2Nc5cc
    ccc5; C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[
    CH]1CC[CH]2Nc5ccccc5    		 (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-phenylazanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
    8498
    6WW
    ZINC000584905041    		 2 C25 H31 N O InChI=1S/C25H31NO/c1-25-1
    5-14-21-20-11-9-19(27)16-
    17(20)8-10-22(21)23(25)12
    -13-24(25)26(2)18-6-4-3-5
    -7-18/h3-7,9,11,16,21-24,
    27H,8,10,12-15H2,1-2H3/t2
    1-,22-,23+,24+,25+/m1/s1;
    IDPMXHQQTVPBJQ-VAFBSOEGSA-N    		 CN([CH]1CC[CH]2[CH]3CCc4cc(O)ccc4[CH]3CC
    [C]12C)c5ccccc5; C[C@]12CC[C@@H]3c4ccc(c
    c4CC[C@H]3[C@@H]1CC[C@@H]2N(C)c5ccccc5)O
    ; CC12CCC3c4ccc(cc4CCC3C1CCC2N(C)c5ccccc
    5)O; CN([C@H]1CC[C@H]2[C@@H]3CCc4cc(O)cc
    c4[C@H]3CC[C@]12C)c5ccccc5    		 (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-[methyl(phenyl)amino]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
    8499
    6WX
    ZINC000584905071    		 2 C23 H23 F N4 O4 InChI=1S/C23H23FN4O4/c1-2
    -9-26-10-11-27(14-20(26)2
    9)22(31)17-12-15(7-8-18(1
    7)24)13-28-19-6-4-3-5-16(
    19)21(30)25-23(28)32/h3-8
    ,12H,2,9-11,13-14H2,1H3,(
    H,25,30,32);
    JJDFDZDTXGPNIC-UHFFFAOYSA-N    		 CCCN1CCN(CC1=O)C(=O)c2cc(ccc2F)CN3c4cccc
    c4C(=O)NC3=O; CCCN1CCN(CC1=O)C(=O)c2cc(C
    N3C(=O)NC(=O)c4ccccc34)ccc2F    		 1-[[4-fluoranyl-3-(3-oxidanylidene-4-propyl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione
    8500
    6WY
    ZINC000584905083    		 2 C22 H21 F N4 O4 InChI=1S/C22H21FN4O4/c1-2
    -25-9-10-26(13-19(25)28)2
    1(30)16-11-14(7-8-17(16)2
    3)12-27-18-6-4-3-5-15(18)
    20(29)24-22(27)31/h3-8,11
    H,2,9-10,12-13H2,1H3,(H,2
    4,29,31);
    LGFTWORQFUMEPZ-UHFFFAOYSA-N    		 CCN1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4
    ccccc34)ccc2F; CCN1CCN(CC1=O)C(=O)c2cc(c
    cc2F)CN3c4ccccc4C(=O)NC3=O    		 1-[[3-(4-ethyl-3-oxidanylidene-piperazin-1-yl)carbonyl-4-fluoranyl-phenyl]methyl]quinazoline-2,4-dione
    8501
    6WZ
    CHEMBL5073596
    ZINC000584905228    		 2 C23 H22 F4 N4 O3 InChI=1S/C23H22F4N4O3/c1-
    14-11-29(8-9-30(14)13-23(
    25,26)27)21(33)17-10-15(6
    -7-18(17)24)12-31-19-5-3-
    2-4-16(19)20(32)28-22(31)
    34/h2-7,10,14H,8-9,11-13H
    2,1H3,(H,28,32,34)/t14-/m
    1/s1;
    WJSBPAZKQYZPAE-CQSZACIVSA-N    		 C[C@@H]1CN(CCN1CC(F)(F)F)C(=O)c2cc(CN3C(
    =O)NC(=O)c4ccccc34)ccc2F; C[C@@H]1CN(CCN
    1CC(F)(F)F)C(=O)c2cc(ccc2F)CN3c4ccccc4C(
    =O)NC3=O; CC1CN(CCN1CC(F)(F)F)C(=O)c2cc(
    ccc2F)CN3c4ccccc4C(=O)NC3=O; C[CH]1CN(CC
    N1CC(F)(F)F)C(=O)c2cc(CN3C(=O)NC(=O)c4cc
    ccc34)ccc2F    		 1-[[4-fluoranyl-3-[(3R)-3-methyl-4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
    8502
    6X0
    CHEMBL4069817
    ZINC000584905237    		 1 C29 H33 N3 O4 S InChI=1S/C29H33N3O4S/c1-3
    -32-26-12-14-37-28(26)15-
    27(32)29(33)31-25-6-4-5-2
    1(18-34-2)24(25)19-36-23-
    9-7-22(8-10-23)35-17-20-1
    1-13-30-16-20/h4-10,12,14
    -15,20,30H,3,11,13,16-19H
    2,1-2H3,(H,31,33)/t20-/m1
    /s1;
    XTIUXFVWQDSKHY-HXUWFJFHSA-N    		 CCn1c2ccsc2cc1C(=O)Nc3cccc(c3COc4ccc(cc4
    )OCC5CCNC5)COC; CCn1c(cc2sccc12)C(=O)Nc3
    cccc(COC)c3COc4ccc(OC[C@@H]5CCNC5)cc4; C
    Cn1c(cc2sccc12)C(=O)Nc3cccc(COC)c3COc4cc
    c(OC[CH]5CCNC5)cc4; CCn1c2ccsc2cc1C(=O)N
    c3cccc(c3COc4ccc(cc4)OC[C@@H]5CCNC5)COC    		 4-ethyl-~{N}-[3-(methoxymethyl)-2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
    8503
    6X1
    CHEMBL1088742    		 1 C14 H10 Cl2 N2 O3 InChI=1S/C14H10Cl2N2O3/c1
    5-8-5-9(16)7-10(6-8)17-14
    (21)18-12-4-2-1-3-11(12)1
    3(19)20/h1-7H,(H,19,20)(H
    2,17,18,21);
    PIWYMPXOKMFVER-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)O)NC(=O)Nc2cc(cc(c2)Cl)C
    l; OC(=O)c1ccccc1NC(=O)Nc2cc(Cl)cc(Cl)c2    		 2-{[(3,5-dichlorophenyl)carbamoyl]amino}benzoic acid
    8504
    6X2
    CHEMBL5087953
    ZINC000584905088    		 2 C24 H27 F N4 O3 InChI=1S/C24H27FN4O3/c1-3
    -10-27-11-12-28(14-16(27)
    2)23(31)19-13-17(8-9-20(1
    9)25)15-29-21-7-5-4-6-18(
    21)22(30)26-24(29)32/h4-9
    ,13,16H,3,10-12,14-15H2,1
    -2H3,(H,26,30,32)/t16-/m1
    /s1;
    LVZZNRAHJDTKAL-MRXNPFEDSA-N    		 CCCN1CCN(C[CH]1C)C(=O)c2cc(CN3C(=O)NC(=O
    )c4ccccc34)ccc2F; CCCN1CCN(C[C@H]1C)C(=O
    )c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F; CCC
    N1CCN(CC1C)C(=O)c2cc(ccc2F)CN3c4ccccc4C(
    =O)NC3=O; CCCN1CCN(C[C@H]1C)C(=O)c2cc(cc
    c2F)CN3c4ccccc4C(=O)NC3=O    		 1-[[4-fluoranyl-3-[(3R)-3-methyl-4-propyl-piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
    8505
    6X3
    CHEMBL4061953
    ZINC000584905186    		 2 C27 H29 N3 O3 S InChI=1S/C27H29N3O3S/c1-2
    9-14-11-23(12-15-29)33-22
    -9-7-21(8-10-22)32-18-19-
    3-5-20(6-4-19)28-27(31)25
    -17-26-24(30(25)2)13-16-3
    4-26/h3-10,13,16-17,23H,1
    1-12,14-15,18H2,1-2H3,(H,
    28,31);
    QRQLCDKOOHBATG-UHFFFAOYSA-N    		 Cn1c2ccsc2cc1C(=O)Nc3ccc(cc3)COc4ccc(cc4
    )OC5CCN(CC5)C; CN1CCC(CC1)Oc2ccc(OCc3ccc
    (NC(=O)c4cc5sccc5n4C)cc3)cc2    		 4-methyl-N-[4-[[4-[(1-methyl-4-piperidyl)oxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
    8506
    6X4    		 1 C20 H37 N6 O8 InChI=1S/C20H36N6O8/c1-10
    (16(22)29)23-19(32)13(6-4
    -5-9-21)25-15(28)8-7-14(2
    0(33)34)26-17(30)11(2)24-
    18(31)12(3)27/h10-14,27H,
    4-9,21H2,1-3H3,(H2,22,29)
    (H,23,32)(H,24,31)(H,25,2
    8)(H,26,30)(H,33,34)/p+1/
    t10-,11+,12-,13-,14-/m1/s
    1;
    NEROIIRQSNQGCX-XVIXHAIJSA-O    		 C[C@@H](O)C(=O)N[C@@H](C)C(=O)N[C@H](CCC
    (=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](C)C(N)
    =O)C(O)=O; CC(C(=O)N)NC(=O)C(CCCC[NH3+])
    NC(=O)CCC(C(=O)O)NC(=O)C(C)NC(=O)C(C)O;
    C[C@H](C(=O)N)NC(=O)C(CCCC[NH3+])NC(=O)C
    C[C@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]
    (C)O; C[CH](O)C(=O)N[CH](C)C(=O)N[CH](CC
    C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](C)C(N)=
    O)C(O)=O
    8507
    6X5
    CHEMBL4090812
    ZINC000584905208    		 1 C29 H33 N3 O4 S InChI=1S/C29H33N3O4S/c1-3
    -34-18-21-5-4-6-25(31-29(
    33)27-15-28-26(32(27)2)12
    -14-37-28)24(21)19-36-23-
    9-7-22(8-10-23)35-17-20-1
    1-13-30-16-20/h4-10,12,14
    -15,20,30H,3,11,13,16-19H
    2,1-2H3,(H,31,33)/t20-/m1
    /s1;
    SQSNNQXVJVEDMY-HXUWFJFHSA-N    		 CCOCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc4ccc
    (OC[C@@H]5CCNC5)cc4; CCOCc1cccc(c1COc2cc
    c(cc2)OC[C@@H]3CCNC3)NC(=O)c4cc5c(n4C)cc
    s5; CCOCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc
    4ccc(OC[CH]5CCNC5)cc4; CCOCc1cccc(c1COc2
    ccc(cc2)OCC3CCNC3)NC(=O)c4cc5c(n4C)ccs5    		 ~{N}-[3-(ethoxymethyl)-2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide
    8508
    6X6
    CHEMBL450128
    ZINC000000388566    		 0 C9 H10 O4 InChI=1S/C9H10O4/c1-12-7-
    5-3-4-6(9(10)11)8(7)13-2/
    h3-5H,1-2H3,(H,10,11);
    FODBVCSYJKNBLO-UHFFFAOYSA-N    		 COc1cccc(C(O)=O)c1OC; COc1cccc(c1OC)C(=O
    )O    		 2,3-dimethoxybenzoic acid
    8509
    6X7
    CHEMBL457583
    ZINC000000901157    		 0 C8 H8 O4 InChI=1S/C8H8O4/c1-4-2-5(
    9)3-6(10)7(4)8(11)12/h2-3
    ,9-10H,1H3,(H,11,12);
    AMKYESDOVDKZKV-UHFFFAOYSA-N    		 Cc1cc(O)cc(O)c1C(O)=O; Cc1cc(cc(c1C(=O)O
    )O)O    		 2,4-dihydroxy-6-methyl Benzoic acid
    8510
    6X8
    CHEMBL225564
    ZINC000000409257    		 0 C6 H5 I O InChI=1S/C6H5IO/c7-5-3-1-
    2-4-6(5)8/h1-4,8H;
    KQDJTBPASNJQFQ-UHFFFAOYSA-N    		 Oc1ccccc1I; c1ccc(c(c1)O)I 2-iodanylphenol
    8511
    6X9
    CHEMBL4469878
    ZINC000100261253    		 2 C11 H12 N4 O InChI=1S/C11H12N4O/c1-4-8
    -6(2)13-10-9(5-12)7(3)14-
    15(10)11(8)16/h13H,4H2,1-
    3H3;
    ZCAHZFVKTFERAJ-UHFFFAOYSA-N    		 CCC1=C(Nc2c(c(nn2C1=O)C)C#N)C; CCC1=C(C)
    Nc2n(nc(C)c2C#N)C1=O    		 6-ethyl-2,5-dimethyl-7-oxidanylidene-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
    8512
    6XA    		 10 C6 H14 N2 O2 InChI=1S/C6H14N2O2/c7-5-3
    -1-2-4-6(9)8-10/h10H,1-5,
    7H2,(H,8,9);
    HAQVDFULTKFINY-UHFFFAOYSA-N    		 C(CCC(=O)NO)CCN; NCCCCCC(=O)NO; C(N)CCCC
    C(NO)=O    		 6-amino-N-hydroxyhexanamide
    8513
    6XB
    CHEMBL3959584    		 2 C14 H16 N4 O InChI=1S/C14H16N4O/c1-10(
    19)18-8-7-13-12(9-18)14(1
    7-16-13)15-11-5-3-2-4-6-1
    1/h2-6H,7-9H2,1H3,(H2,15,
    16,17);
    ZXIJCVCJLDGJRX-UHFFFAOYSA-N    		 CC(=O)N1CCc2c(c(n[nH]2)Nc3ccccc3)C1; CC(
    =O)N1CCc2[nH]nc(Nc3ccccc3)c2C1    		 1-(3-phenylazanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
    8514
    6XC
    CHEMBL3586700
    ZINC000263621182    		 1 C14 H18 N4 O InChI=1S/C14H18N4O/c1-9-8
    -10-2-7-16-13(12(10)18-14
    (9)19)17-11-3-5-15-6-4-11
    /h2,7-8,11,15H,3-6H2,1H3,
    (H,16,17)(H,18,19);
    WPUMQOWFWIAZCU-UHFFFAOYSA-N    		 CC1=Cc2ccnc(NC3CCNCC3)c2NC1=O; CC1=Cc2cc
    nc(c2NC1=O)NC3CCNCC3    		 3-methyl-8-[(piperidin-4-yl)amino]-1,2-dihydro-1,7-naphthyridin-2-one
    8515
    6XD    		 2 C17 H26 N4 O InChI=1S/C17H26N4O/c22-16
    (19-2-1-4-21-5-3-18-12-21
    )20-17-9-13-6-14(10-17)8-
    15(7-13)11-17/h3,5,12-15H
    ,1-2,4,6-11H2,(H2,19,20,2
    2)/t13-,14+,15-,17-;
    JODLYBRKXRTSIK-LTBQPASTSA-N    		 c1cn(cn1)CCCNC(=O)NC23CC4CC(C2)CC(C4)C3;
    O=C(NCCCn1ccnc1)NC23CC4CC(CC(C4)C2)C3    		 1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea
    8516
    6XE
    CHEMBL2170967
    ZINC000095555509    		 1 C20 H13 F N6 InChI=1S/C20H13FN6/c21-16
    -6-4-14(5-7-16)18-12-23-2
    0-25-24-19(27(20)26-18)11
    -13-3-8-17-15(10-13)2-1-9
    -22-17/h1-10,12H,11H2;
    KKIVWQQSFDGQSG-UHFFFAOYSA-N    		 Fc1ccc(cc1)c2cnc3nnc(Cc4ccc5ncccc5c4)n3n
    2; Fc5ccc(c1nn2c(nnc2nc1)Cc4cc3cccnc3cc4
    )cc5; c1cc2cc(ccc2nc1)Cc3nnc4n3nc(cn4)c5
    ccc(cc5)F    		 6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
    8517
    6XF
    ZINC000009095259    		 2 C21 H22 N4 O5 InChI=1S/C21H22N4O5/c1-14
    (2)24(20(26)12-15-4-8-17(
    9-5-15)25(27)28)13-19-22-
    21(23-30-19)16-6-10-18(29
    -3)11-7-16/h4-11,14H,12-1
    3H2,1-3H3;
    QZJNXTJRNWXSBP-UHFFFAOYSA-N    		 CC(C)N(Cc1nc(no1)c2ccc(cc2)OC)C(=O)Cc3cc
    c(cc3)N(=O)=O; COc1ccc(cc1)c2noc(CN(C(C)
    C)C(=O)Cc3ccc(cc3)[N](=O)=O)n2    		 ~{N}-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)-~{N}-propan-2-yl-ethanamide
    8518
    6XG
    CHEMBL3889679
    ZINC000584905076    		 3 C22 H29 N5 O2 InChI=1S/C22H29N5O2/c1-14
    (2)23-22(29)17-5-4-6-18(1
    1-17)24-21-19-13-26(15(3)
    28)10-9-20(19)27(25-21)12
    -16-7-8-16/h4-6,11,14,16H
    ,7-10,12-13H2,1-3H3,(H,23
    ,29)(H,24,25);
    KDQSAWDSOXZXES-UHFFFAOYSA-N    		 CC(C)NC(=O)c1cccc(Nc2nn(CC3CC3)c4CCN(Cc2
    4)C(C)=O)c1; CC(C)NC(=O)c1cccc(c1)Nc2c3c
    (n(n2)CC4CC4)CCN(C3)C(=O)C    		 3-[[1-(cyclopropylmethyl)-5-ethanoyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]amino]-~{N}-propan-2-yl-benzamide
    8519
    6XH
    CHEMBL3897393    		 2 C22 H25 F N6 O2 InChI=1S/C22H25FN6O2/c1-1
    4(30)28-7-5-21-18(12-28)2
    2(26-29(21)17-6-8-31-13-1
    7)25-20-4-3-15(9-19(20)23
    )16-10-24-27(2)11-16/h3-4
    ,9-11,17H,5-8,12-13H2,1-2
    H3,(H,25,26)/t17-/m0/s1;
    NKOJNOBJGYTLLZ-KRWDZBQOSA-N    		 Cn1cc(cn1)c2ccc(Nc3nn([CH]4CCOC4)c5CCN(C
    c35)C(C)=O)c(F)c2; CC(=O)N1CCc2c(c(nn2C3
    CCOC3)Nc4ccc(cc4F)c5cnn(c5)C)C1; CC(=O)N
    1CCc2c(c(nn2[C@H]3CCOC3)Nc4ccc(cc4F)c5cn
    n(c5)C)C1; Cn1cc(cn1)c2ccc(Nc3nn([C@H]4C
    COC4)c5CCN(Cc35)C(C)=O)c(F)c2    		 1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone
    8520
    6XI
    ZINC000000158966    		 1 C9 H7 N O2 S InChI=1S/C9H7NO2S/c11-9(1
    2)8-7(3-6-13-8)10-4-1-2-5
    -10/h1-6H,(H,11,12);
    WSCYUZJLJQNLSQ-UHFFFAOYSA-N    		 c1ccn(c1)c2ccsc2C(=O)O; OC(=O)c1sccc1n2c
    ccc2    		 3-pyrrol-1-ylthiophene-2-carboxylic acid
    8521
    6XJ
    CHEMBL5283661
    ZINC000584904916    		 2 C33 H36 Br Cl2 N5 O4 InChI=1S/C33H36BrCl2N5O4/
    c1-38-30(42)18-25(15-21-8
    -12-26(35)27(36)16-21)39-
    32(44)19-41-29-5-3-2-4-22
    (29)9-13-28(33(41)45)40-3
    1(43)17-24(37)14-20-6-10-
    23(34)11-7-20/h2-8,10-12,
    16,24-25,28H,9,13-15,17-1
    9,37H2,1H3,(H,38,42)(H,39
    ,44)(H,40,43)/t24-,25+,28
    -/m0/s1;
    CCMSKSUYUVJSCD-OARDWFSCSA-N    		 CNC(=O)C[C@@H](Cc1ccc(c(c1)Cl)Cl)NC(=O)C
    N2c3ccccc3CC[C@@H](C2=O)NC(=O)C[C@H](Cc4
    ccc(cc4)Br)N; CNC(=O)C[CH](Cc1ccc(Cl)c(C
    l)c1)NC(=O)CN2C(=O)[CH](CCc3ccccc23)NC(=
    O)C[CH](N)Cc4ccc(Br)cc4; CNC(=O)CC(Cc1cc
    c(c(c1)Cl)Cl)NC(=O)CN2c3ccccc3CCC(C2=O)N
    C(=O)CC(Cc4ccc(cc4)Br)N; CNC(=O)C[C@@H](
    Cc1ccc(Cl)c(Cl)c1)NC(=O)CN2C(=O)[C@H](CC
    c3ccccc23)NC(=O)C[C@@H](N)Cc4ccc(Br)cc4
    8522
    6XK    		 2 C22 H24 N8 O InChI=1S/C22H24N8O/c1-12(
    31)26-19-7-16(4-5-17(19)1
    8-6-13(18)9-23)27-20-8-21
    (28-15-2-3-15)30-22(29-20
    )14(10-24)11-25-30/h4-5,7
    -8,11,13,15,18,28H,2-3,6,
    9,23H2,1H3,(H,26,31)(H,27
    ,29)/t13-,18+/m1/s1;
    CAQMRKQVHMXQJL-ACJLOTCBSA-N    		 CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)
    ccc1[CH]5C[CH]5CN; CC(=O)Nc1cc(ccc1[C@H]
    2C[C@@H]2CN)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC
    5; CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4
    n2)ccc1[C@H]5C[C@@H]5CN; CC(=O)Nc1cc(ccc
    1C2CC2CN)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5    		 ~{N}-[2-[(1~{S},2~{S})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
    8523
    6XL
    CHEMBL5195945
    ZINC000219947348    		 1 C28 H26 F N7 O3 InChI=1S/C28H26FN7O3/c1-2
    8(2,3)18-9-16-12-33-36(27
    (39)24(16)21(29)11-18)25-
    20(14-37)19(5-8-31-25)17-
    10-22(26(38)35(4)13-17)34
    -23-6-7-30-15-32-23/h5-13
    ,15,37H,14H2,1-4H3,(H,30,
    32,34);
    QTEIEFCDHKXATA-UHFFFAOYSA-N    		 CN1C=C(C=C(Nc2ccncn2)C1=O)c3ccnc(N4N=Cc5
    cc(cc(F)c5C4=O)C(C)(C)C)c3CO; CC(C)(C)c1
    cc2c(c(c1)F)C(=O)N(N=C2)c3c(c(ccn3)C4=CN
    (C(=O)C(=C4)Nc5ccncn5)C)CO    		 6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxidanylidene-5-(pyrimidin-4-ylamino)pyridin-3-yl]pyridin-2-yl]phthalazin-1-one
    8524
    6XM    		 0 C31 H34 N4 O3 InChI=1S/C31H34N4O3/c1-4-
    22-28-23(5-1)35(13-11-33-
    16-20-37-21-17-33)25-7-3-
    9-27-30(25)31(28)29-24(6-
    2-8-26(29)38-27)34(22)12-
    10-32-14-18-36-19-15-32/h
    1-9,31H,10-21H2;
    JDODSALIMITEDK-UHFFFAOYSA-N    		 C1CN(CCO1)CCN2c3cccc4Oc5cccc6N(CCN7CCOCC
    7)c8cccc2c8[CH](c34)c56; C1CN(CCO1)CCN2c
    3cccc4Oc5cccc6N(CCN7CCOCC7)c8cccc2c8[C@@
    H](c34)c56; c1cc2c3c(c1)N(c4cccc5c4C3c6c
    (cccc6O5)N2CCN7CCOCC7)CCN8CCOCC8    		 8,12-bis(2-morpholinoethyl)-8H-benzo[ij]xantheno[1,9,8-cdef][2,7]naphthyridin-12-iumhexafluorophosphate
    8525
    6XN
    CHEMBL3917975
    ZINC000584905035    		 1 C25 H22 Cl F3 N4 O2 InChI=1S/C25H22ClF3N4O2/c
    1-16(18-6-8-19(26)9-7-18)
    31-23(34)13-12-22-32-21-3
    -2-14-30-24(21)33(22)15-1
    7-4-10-20(11-5-17)35-25(2
    7,28)29/h2-11,14,16H,12-1
    3,15H2,1H3,(H,31,34)/t16-
    /m0/s1;
    HXYXHSDYBDFOFO-INIZCTEOSA-N    		 C[CH](NC(=O)CCc1nc2cccnc2n1Cc3ccc(OC(F)(
    F)F)cc3)c4ccc(Cl)cc4; CC(c1ccc(cc1)Cl)NC
    (=O)CCc2nc3cccnc3n2Cc4ccc(cc4)OC(F)(F)F;
    C[C@H](NC(=O)CCc1nc2cccnc2n1Cc3ccc(OC(F
    )(F)F)cc3)c4ccc(Cl)cc4; C[C@@H](c1ccc(cc
    1)Cl)NC(=O)CCc2nc3cccnc3n2Cc4ccc(cc4)OC(
    F)(F)F    		 ~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyloxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
    8526
    6XO
    ZINC000584905241    		 1 C24 H38 N3 O7 P InChI=1S/C24H38N3O7P/c1-1
    7(2)13-20(22(28)26-21(23(
    29)30)14-18-9-5-3-6-10-18
    )27-35(32,33)16-25-24(31)
    34-15-19-11-7-4-8-12-19/h
    4,7-8,11-12,17-18,20-21H,
    3,5-6,9-10,13-16H2,1-2H3,
    (H,25,31)(H,26,28)(H,29,3
    0)(H2,27,32,33)/t20-,21-/
    m0/s1;
    XUMUUEQXPBWJGZ-SFTDATJTSA-N    		 CC(C)CC(C(=O)NC(CC1CCCCC1)C(=O)O)NP(=O)(
    CNC(=O)OCc2ccccc2)O; CC(C)C[C@@H](C(=O)N
    [C@@H](CC1CCCCC1)C(=O)O)NP(=O)(CNC(=O)OC
    c2ccccc2)O; CC(C)C[CH](N[P](O)(=O)CNC(=O
    )OCc1ccccc1)C(=O)N[CH](CC2CCCCC2)C(O)=O;
    CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc
    1)C(=O)N[C@@H](CC2CCCCC2)C(O)=O    		 (2~{S})-3-cyclohexyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid
    8527
    6XP    		 1 C18 H18 Cl N3 O3 InChI=1S/C18H18ClN3O3/c1-
    9-3-8-13(19)14-15(9)20-18
    (25)16(14)21-22-17(24)10(
    2)11-4-6-12(23)7-5-11/h3-
    8,10,16,21,23H,1-2H3,(H,2
    0,25)(H,22,24)/t10-,16?/m
    0/s1;
    QYEVTRORXICGHU-VQVVDHBBSA-N    		 C[CH](C(=O)NN[CH]1C(=O)Nc2c(C)ccc(Cl)c12
    )c3ccc(O)cc3; Cc1ccc(c2c1NC(=O)C2NNC(=O)
    [C@@H](C)c3ccc(cc3)O)Cl; Clc1ccc(c2c1C(C
    (=O)N2)NNC(=O)C(c3ccc(O)cc3)C)C; Cc1ccc(
    c2c1NC(=O)C2NNC(=O)C(C)c3ccc(cc3)O)Cl; C
    [C@H](C(=O)NN[C@H]1C(=O)Nc2c(C)ccc(Cl)c1
    2)c3ccc(O)cc3    		 (2S)-N'-[(3R)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-2-(4-hydroxyphenyl)propanehydrazide
    8528
    6XQ    		 1 C38 H45 N3 O5 InChI=1S/C38H45N3O5/c1-24
    -7-6-8-35(39-24)41(23-38(
    2,3)4)37(44)30-14-13-29(4
    5-5)21-32(30)40-17-15-26(
    16-18-40)33-20-28-12-11-2
    7(19-34(28)46-33)31(22-36
    (42)43)25-9-10-25/h6-8,11
    -14,19-21,25-26,31H,9-10,
    15-18,22-23H2,1-5H3,(H,42
    ,43)/t31-/m0/s1;
    RJZJYKXHTPUHAO-HKBQPEDESA-N    		 Cc1cccc(n1)N(CC(C)(C)C)C(=O)c2ccc(cc2N3C
    CC(CC3)c4cc5ccc(cc5o4)C(CC(=O)O)C6CC6)OC
    ; Cc1cccc(n1)N(CC(C)(C)C)C(=O)c2ccc(cc2N
    3CCC(CC3)c4cc5ccc(cc5o4)[C@@H](CC(=O)O)C
    6CC6)OC; COc1ccc(C(=O)N(CC(C)(C)C)c2cccc
    (C)n2)c(c1)N3CCC(CC3)c4oc5cc(ccc5c4)[CH]
    (CC(O)=O)C6CC6; COc1ccc(C(=O)N(CC(C)(C)C
    )c2cccc(C)n2)c(c1)N3CCC(CC3)c4oc5cc(ccc5
    c4)[C@@H](CC(O)=O)C6CC6    		 (3~{S})-3-cyclopropyl-3-[2-[1-[2-[2,2-dimethylpropyl-(6-methylpyridin-2-yl)carbamoyl]-5-methoxy-phenyl]piperidin-4-yl]-1-benzofuran-6-yl]propanoic acid
    8529
    6XR
    ZINC000036422191    		 4 C13 H10 N2 O3 S2 InChI=1S/C13H10N2O3S2/c16
    -10-4-2-1-3-7(10)11-14-8(
    5-19-11)12-15-9(6-20-12)1
    3(17)18/h1-5,9,16H,6H2,(H
    ,17,18)/t9-/m0/s1;
    XVWLTTDUJXRGEJ-VIFPVBQESA-N    		 c1ccc(c(c1)c2nc(cs2)C3=NC(CS3)C(=O)O)O;
    OC(=O)[C@@H]1CSC(=N1)c2csc(n2)c3ccccc3O;
    c1ccc(c(c1)c2nc(cs2)C3=N[C@@H](CS3)C(=O
    )O)O; OC(=O)[CH]1CSC(=N1)c2csc(n2)c3cccc
    c3O    		 (4~{R})-2-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
    8530
    6XS
    CHEMBL3091502
    ZINC000098208556    		 3 C24 H28 Cl2 F N5 O5 S2 InChI=1S/C24H28Cl2FN5O5S2
    /c1-30-8-10-31(11-9-30)24
    (35)16(14-28-23(34)18-5-6
    -20(25)38-18)29-39(36,37)
    19-13-15(27)12-17(22(19)2
    6)32-7-3-2-4-21(32)33/h5-
    6,12-13,16,29H,2-4,7-11,1
    4H2,1H3,(H,28,34)/t16-/m0
    /s1;
    PVTLJXXAPWJMAT-INIZCTEOSA-N    		 CN1CCN(CC1)C(=O)C(CNC(=O)c2ccc(s2)Cl)NS(
    =O)(=O)c3cc(cc(c3Cl)N4CCCCC4=O)F; CN1CCN
    (CC1)C(=O)[C@H](CNC(=O)c2ccc(s2)Cl)NS(=O
    )(=O)c3cc(cc(c3Cl)N4CCCCC4=O)F; O=C(NCC(
    C(=O)N1CCN(C)CC1)NS(=O)(=O)c3cc(F)cc(N2C
    (=O)CCCC2)c3Cl)c4sc(Cl)cc4; CN1CCN(CC1)C
    (=O)[CH](CNC(=O)c2sc(Cl)cc2)N[S](=O)(=O)
    c3cc(F)cc(N4CCCCC4=O)c3Cl; CN1CCN(CC1)C(
    =O)[C@H](CNC(=O)c2sc(Cl)cc2)N[S](=O)(=O)
    c3cc(F)cc(N4CCCCC4=O)c3Cl    		 5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-chloro-5-fluoro-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-amide
    8531
    6XT
    CHEMBL2409185
    ZINC000096921693    		 2 C18 H20 N6 O InChI=1S/C18H20N6O/c1-11-
    3-4-14(9-15(11)20-12(2)25
    )21-16-10-18(22-13-5-6-13
    )24-17(23-16)7-8-19-24/h3
    -4,7-10,13,22H,5-6H2,1-2H
    3,(H,20,25)(H,21,23);
    MEKMMPQBLUKUBS-UHFFFAOYSA-N    		 CC(=O)Nc1cc(Nc2cc(NC3CC3)n4nccc4n2)ccc1C
    ; Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)ccn3)NC
    4CC4    		 ~{N}-[5-[[7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide
    8532
    6XU
    CHEMBL4541225
    ZINC000204999199    		 10 C22 H21 F3 N4 O4 S InChI=1S/C22H21F3N4O4S/c1
    -21(12-3-5-13(23)6-4-12)1
    6(20(32)33-2)14(27-17(28-
    21)18-26-7-8-34-18)10-29-
    11-22(24,25)9-15(29)19(30
    )31/h3-8,15H,9-11H2,1-2H3
    ,(H,27,28)(H,30,31)/t15-,
    21-/m0/s1;
    ZUNJWALIUFZGCH-BTYIYWSLSA-N    		 CC1(C(=C(NC(=N1)c2nccs2)CN3CC(CC3C(=O)O)
    (F)F)C(=O)OC)c4ccc(cc4)F; COC(=O)C1=C(CN
    2CC(F)(F)C[CH]2C(O)=O)NC(=N[C]1(C)c3ccc(
    F)cc3)c4sccn4; C[C@@]1(C(=C(NC(=N1)c2ncc
    s2)CN3CC(C[C@H]3C(=O)O)(F)F)C(=O)OC)c4cc
    c(cc4)F; COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C
    (O)=O)NC(=N[C@@]1(C)c3ccc(F)cc3)c4sccn4    		 (2S)-4,4-difluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid
    8533
    6XV
    CHEMBL534524
    ZINC000029133165    		 0 C19 H21 N7 O InChI=1S/C19H21N7O/c27-17
    (13-1-3-15(4-2-13)25-18-2
    0-9-10-21-18)24-14-5-7-16
    (8-6-14)26-19-22-11-12-23
    -19/h1-8H,9-12H2,(H,24,27
    )(H2,20,21,25)(H2,22,23,2
    6);
    LDJIXMMIBFEFIF-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)Nc2ccc(cc2)N=C3NCCN3)N=C4N
    CCN4; O=C(Nc1ccc(cc1)N=C2NCCN2)c3ccc(cc3
    )N=C4NCCN4    		 4-((4,5-dihydro-1H-imidazol-2-yl)amino)-N-(4-((4,5-dihydro-1H-imidazol-2-yl)amino)phenyl)benzamide dihydrochloride
    8534
    6XW
    ZINC000584904915    		 1 C25 H32 N6 O4 S InChI=1S/C25H32N6O4S/c1-1
    5-8-19-20(17-9-18(26)11-2
    8-10-17)12-29-24(23(19)31
    -25(15)32)30-21-2-5-27-13
    -22(21)35-14-16-3-6-36(33
    ,34)7-4-16/h8-12,16,21-22
    ,27H,2-7,13-14,26H2,1H3,(
    H,29,30)(H,31,32)/t21-,22
    -/m1/s1;
    BTPIXSXGFYUFSV-FGZHOGPDSA-N    		 CC1=Cc2c(NC1=O)c(N[C@@H]3CCNC[C@H]3OCC4C
    C[S](=O)(=O)CC4)ncc2c5cncc(N)c5; CC1=Cc2
    c(cnc(c2NC1=O)NC3CCNCC3OCC4CCS(=O)(=O)CC
    4)c5cc(cnc5)N; CC1=Cc2c(cnc(c2NC1=O)N[C@
    @H]3CCNC[C@H]3OCC4CCS(=O)(=O)CC4)c5cc(cn
    c5)N; CC1=Cc2c(NC1=O)c(N[CH]3CCNC[CH]3OC
    C4CC[S](=O)(=O)CC4)ncc2c5cncc(N)c5    		 5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-1,7-naphthyridin-2(1H)-one
    8535
    6XX
    CHEMBL4206758
    ZINC000584905250    		 2 C28 H35 F2 N5 O3 InChI=1S/C28H35F2N5O3/c1-
    16-8-19(11-31-10-16)21-12
    -33-26(24-20(21)9-17(2)27
    (36)35-24)34-25-22(37-3)1
    3-32-14-23(25)38-15-18-4-
    6-28(29,30)7-5-18/h8-12,1
    8,22-23,25,32H,4-7,13-15H
    2,1-3H3,(H,33,34)(H,35,36
    )/t22-,23+,25+/m0/s1;
    YDPMMWAOCCOULO-JBRSBNLGSA-N    		 Cc1cc(cnc1)c2cnc(c3c2C=C(C(=O)N3)C)N[C@@
    H]4[C@H](CNC[C@H]4OCC5CCC(CC5)(F)F)OC; C
    O[C@H]1CNC[C@@H](OCC2CCC(F)(F)CC2)[C@@H]
    1Nc3ncc(c4cncc(C)c4)c5C=C(C)C(=O)Nc35; C
    O[CH]1CNC[CH](OCC2CCC(F)(F)CC2)[CH]1Nc3n
    cc(c4cncc(C)c4)c5C=C(C)C(=O)Nc35; Cc1cc(
    cnc1)c2cnc(c3c2C=C(C(=O)N3)C)NC4C(CNCC4O
    CC5CCC(CC5)(F)F)OC    		 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one
    8536
    6XY
    ZINC000144038537    		 5 C17 H19 Br N2 S InChI=1S/C17H19BrN2S/c1-1
    9(2)10-5-11-20-14-6-3-4-7
    -16(14)21-17-9-8-13(18)12
    -15(17)20/h3-4,6-9,12H,5,
    10-11H2,1-2H3;
    MEYGNYCKJKFOTR-UHFFFAOYSA-N    		 CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Br; CN(C)C
    CCN1c2ccccc2Sc3ccc(Br)cc13    		 bromopromazine
    8537
    6XZ
    ZINC000054219977    		 5 C21 H22 N2 O5 InChI=1S/C21H22N2O5/c1-27
    -16-4-2-15(3-5-16)23-10-8
    -22(9-11-23)13-14-12-19(2
    5)28-21-17(14)6-7-18(24)2
    0(21)26/h2-7,12,24,26H,8-
    11,13H2,1H3;
    NSCKGTDRMZINFP-UHFFFAOYSA-N    		 COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c3ccc
    (c4O)O; COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)
    Oc4c(O)c(O)ccc34    		 4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7,8-bis(oxidanyl)chromen-2-one
    8538
    6Y0
    ZINC000002865681    		 8 C13 H14 O4 InChI=1S/C13H14O4/c1-2-3-
    4-8-7-11(15)17-13-9(8)5-6
    -10(14)12(13)16/h5-7,14,1
    6H,2-4H2,1H3;
    GDGBIWNBPUQGGZ-UHFFFAOYSA-N    		 CCCCC1=CC(=O)Oc2c1ccc(c2O)O; CCCCC1=CC(=
    O)Oc2c(O)c(O)ccc12    		 4-butyl-7,8-bis(oxidanyl)chromen-2-one
    8539
    6Y1    		 1 C17 H21 N O Se InChI=1S/C17H21NOSe/c19-1
    6(14-3-1-2-4-15(14)20)18-
    17-8-11-5-12(9-17)7-13(6-
    11)10-17/h1-4,11-13,20H,5
    -10H2,(H,18,19)/t11-,12+,
    13-,17-;
    CBUMZOCCFOYBIQ-FBBPANFNSA-N    		 c1ccc(c(c1)C(=O)NC23CC4CC(C2)CC(C4)C3)[S
    eH]; [SeH]c1ccccc1C(=O)NC23CC4CC(CC(C4)C
    2)C3    		 ~{N}-(1-adamantyl)-2-selanyl-benzamide;
    Adamantyl Ebselen (open form)
    8540
    6Y2
    ZINC000263616273    		 12 C22 H31 N3 O13 InChI=1S/C22H31N3O13/c1-9
    (28)23-15-18(31)17(30)13(
    7-26)36-22(15)38-20-14(8-
    27)37-21(16(19(20)32)24-1
    0(2)29)35-12-5-3-11(4-6-1
    2)25(33)34/h3-6,13-22,26-
    27,30-32H,7-8H2,1-2H3,(H,
    23,28)(H,24,29)/t13-,14-,
    15-,16-,17+,18-,19-,20-,2
    1-,22+/m1/s1;
    HWBFEVWOQMUQIE-BFKOZBEUSA-N    		 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O
    [C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O
    )C)Oc3ccc(cc3)[N+](=O)[O-])CO)CO)O)O; CC
    (=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[
    CH]2[CH](O)[CH](NC(C)=O)[CH](O[CH]2CO)Oc
    3ccc(cc3)[N+]([O-])=O; CC(=O)N[C@@H]1[C@
    @H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]2[
    C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)
    Oc3ccc(cc3)[N+]([O-])=O; CC(=O)NC1C(C(C(
    OC1OC2C(OC(C(C2O)NC(=O)C)Oc3ccc(cc3)[N+]
    (=O)[O-])CO)CO)O)O    		 ~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide
    8541
    6Y3    		 4 C13 H12 N2 O Se InChI=1S/C13H12N2OSe/c14-
    9-5-7-10(8-6-9)15-13(16)1
    1-3-1-2-4-12(11)17/h1-8,1
    7H,14H2,(H,15,16);
    MAEAMJWLVXANNO-UHFFFAOYSA-N    		 Nc1ccc(NC(=O)c2ccccc2[SeH])cc1; c1ccc(c(
    c1)C(=O)Nc2ccc(cc2)N)[SeH]    		 ~{N}-(4-aminophenyl)-2-selanyl-benzamide;
    amino-ebselen (open form)
    8542
    6Y4
    CHEMBL3932169
    ZINC000584905095    		 2 C21 H22 F3 N5 O3 S InChI=1S/C21H22F3N5O3S/c1
    -12(2)18-17-14(10-29(27-1
    7)15-5-4-6-16(7-15)33(3,3
    1)32)9-28(18)20-25-8-13(1
    1-30)19(26-20)21(22,23)24
    /h4-8,10,12,18,30H,9,11H2
    ,1-3H3/t18-/m1/s1;
    NCZXBZJVJRJUSC-GOSISDBHSA-N    		 CC(C)C1c2c(cn(n2)c3cccc(c3)S(=O)(=O)C)CN
    1c4ncc(c(n4)C(F)(F)F)CO; CC(C)[C@@H]1c2c
    (cn(n2)c3cccc(c3)S(=O)(=O)C)CN1c4ncc(c(n
    4)C(F)(F)F)CO; CC(C)[C@H]1N(Cc2cn(nc12)c
    3cccc(c3)[S](C)(=O)=O)c4ncc(CO)c(n4)C(F)
    (F)F; CC(C)[CH]1N(Cc2cn(nc12)c3cccc(c3)[
    S](C)(=O)=O)c4ncc(CO)c(n4)C(F)(F)F    		 [2-[(6~{R})-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol
    8543
    6Y5    		 27 C5 H7 F O3 InChI=1S/C5H7FO3/c6-3-1-2
    -4(7)5(8)9/h1-3H2,(H,8,9);
    PKJPKDDIJZVSME-UHFFFAOYSA-N    		 OC(=O)C(=O)CCCF; C(CC(=O)C(=O)O)CF 5-fluoranyl-2-oxidanylidene-pentanoic acid
    8544
    6Y6    		 2 C17 H26 N4 O8 InChI=1S/C17H26N4O8/c1-8(
    2)16(25)18-13-10(21-5-9(7
    -28-3)19-20-21)4-12(17(26
    )27)29-15(13)14(24)11(23)
    6-22/h4-5,8,10-11,13-15,2
    2-24H,6-7H2,1-3H3,(H,18,2
    5)(H,26,27)/t10-,11+,13+,
    14+,15+/m0/s1;
    UFINLBROSUXELC-PWRGDLIESA-N    		 OC(=O)C2=CC(n1cc(nn1)COC)C(NC(=O)C(C)C)C
    (O2)C(O)C(O)CO; CC(C)C(=O)N[C@@H]1[C@H](
    C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)n
    2cc(nn2)COC; COCc1cn(nn1)[CH]2C=C(O[CH](
    [CH](O)[CH](O)CO)[CH]2NC(=O)C(C)C)C(O)=O
    ; COCc1cn(nn1)[C@H]2C=C(O[C@@H]([C@H](O)
    [C@H](O)CO)[C@@H]2NC(=O)C(C)C)C(O)=O; CC
    (C)C(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)n2
    cc(nn2)COC    		 2,6-anhydro-3,4,5-trideoxy-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-5-[(2-methylpropanoyl)amino]-D-glycero-D-galacto -non-2-enonic acid;
    (2~{R},3~{R},4~{S})-4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]-3-(2-methylpropanoylamino)-2-[(1~{R},2~{R})-1,2,3-tris(oxi danyl)propyl]-3,4-dihydro-2~{H}-pyran-6-carboxylic acid
    8545
    6Y7
    CHEMBL4642052
    ZINC000584904910    		 1 C23 H18 Cl F2 N3 O2 S InChI=1S/C23H18ClF2N3O2S/
    c1-2-28-11-13(10-27-28)29
    -20(12-6-7-12)22(15-8-9-1
    6(24)19(26)21(15)29)32-17
    -5-3-4-14(18(17)25)23(30)
    31/h3-5,8-12H,2,6-7H2,1H3
    ,(H,30,31);
    BQMMCRXYIIKAOB-UHFFFAOYSA-N    		 CCn1cc(cn1)n2c(C3CC3)c(Sc4cccc(C(O)=O)c4
    F)c5ccc(Cl)c(F)c25; CCn1cc(cn1)n2c3c(ccc
    (c3F)Cl)c(c2C4CC4)Sc5cccc(c5F)C(=O)O    		 3-[6-chloranyl-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoranyl-indol-3-yl]sulfanyl-2-fluoranyl-benzoic acid
    8546
    6Y8
    CHEMBL3972392
    ZINC000584905019    		 2 C20 H22 F N5 O3 S InChI=1S/C20H22FN5O3S/c1-
    12(2)18-17-13(10-25(18)19
    -16(21)9-22-20(23-19)29-3
    )11-26(24-17)14-6-5-7-15(
    8-14)30(4,27)28/h5-9,11-1
    2,18H,10H2,1-4H3/t18-/m1/
    s1;
    HDDKTNCZLILPNB-GOSISDBHSA-N    		 COc1ncc(F)c(n1)N2Cc3cn(nc3[CH]2C(C)C)c4c
    ccc(c4)[S](C)(=O)=O; COc1ncc(F)c(n1)N2Cc
    3cn(nc3[C@H]2C(C)C)c4cccc(c4)[S](C)(=O)=
    O; CC(C)C1c2c(cn(n2)c3cccc(c3)S(=O)(=O)C
    )CN1c4c(cnc(n4)OC)F; CC(C)[C@@H]1c2c(cn(
    n2)c3cccc(c3)S(=O)(=O)C)CN1c4c(cnc(n4)OC
    )F    		 (6~{R})-5-(5-fluoranyl-2-methoxy-pyrimidin-4-yl)-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole
    8547
    6Y9
    ZINC000066351392    		 0 C7 H13 N O2 InChI=1S/C7H13NO2/c1-7(6(
    9)10)4-3-5-8(7)2/h3-5H2,1
    -2H3,(H,9,10)/t7-/m1/s1;
    BWNGEDLBTNTBMD-SSDOTTSWSA-N    		 CC1(CCCN1C)C(=O)O; C[C@@]1(CCCN1C)C(=O)O
    ; CN1CCC[C]1(C)C(O)=O; CN1CCC[C@]1(C)C(O
    )=O    		 (2~{R})-1,2-dimethylpyrrolidine-2-carboxylic acid
    8548
    6YA
    CHEMBL4437054
    DB15672    		 1 C21 H20 Cl F3 N4 O3 S InChI=1S/C21H20ClF3N4O3S/
    c1-33(31,32)8-2-7-27-16(1
    0-14-9-15(22)3-4-17(14)27
    )12-28-19-11-26-6-5-18(19
    )29(20(28)30)13-21(23,24)
    25/h3-6,9-11H,2,7-8,12-13
    H2,1H3;
    GTQTUABHRCWVLL-UHFFFAOYSA-N    		 C[S](=O)(=O)CCCn1c(CN2C(=O)N(CC(F)(F)F)c
    3ccncc23)cc4cc(Cl)ccc14; CS(=O)(=O)CCCn1
    c2ccc(cc2cc1CN3c4cnccc4N(C3=O)CC(F)(F)F)
    Cl    		 3-[[5-chloranyl-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-[2,2,2-tris(fluoranyl)ethyl]imidazo[4,5-c]pyridin-2-one
    8549
    6YB    		 4 C17 H28 N10 O5 InChI=1S/C17H28N10O5/c18-
    8(16(30)31)1-3-26(4-2-22-
    17(20)21)5-9-11(28)12(29)
    15(32-9)27-7-25-10-13(19)
    23-6-24-14(10)27/h6-9,11-
    12,15,28-29H,1-5,18H2,(H,
    30,31)(H2,19,23,24)(H4,20
    ,21,22)/t8-,9+,11+,12+,15
    +/m0/s1;
    JNOBHECZYPSIIL-OPYVMVOTSA-N    		 N[CH](CCN(CCNC(N)=N)C[CH]1O[CH]([CH](O)[
    CH]1O)n2cnc3c(N)ncnc23)C(O)=O; c1nc(c2c(
    n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O)O)N)CCNC
    (=N)N)O)O)N; N[C@@H](CCN(CCNC(N)=N)C[C@H
    ]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc
    23)C(O)=O; [H]/N=C(\N)/NCCN(CC[C@@H](C(=
    O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cn
    c3c2ncnc3N)O)O    		 (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-carbamimidamidoethyl)amino]-2-azanyl-butanoic acid
    8550
    6YC
    ZINC000584904999    		 2 C23 H28 N2 O2 InChI=1S/C23H28N2O2/c1-3-
    12-24-13-6-7-19(17-24)18-
    25(14-15-27-2)23(26)22-11
    -10-20-8-4-5-9-21(20)16-2
    2/h1,4-5,8-11,16,19H,6-7,
    12-15,17-18H2,2H3/t19-/m0
    /s1;
    FTXYXGOUTSVXAQ-IBGZPJMESA-N    		 COCCN(C[C@H]1CCCN(C1)CC#C)C(=O)c2ccc3ccc
    cc3c2; COCCN(C[CH]1CCCN(CC#C)C1)C(=O)c2c
    cc3ccccc3c2; COCCN(C[C@H]1CCCN(CC#C)C1)C
    (=O)c2ccc3ccccc3c2; COCCN(CC1CCCN(C1)CC#
    C)C(=O)c2ccc3ccccc3c2    		 ~{N}-(2-methoxyethyl)-~{N}-[[(3~{S})-1-prop-2-ynylpiperidin-3-yl]methyl]naphthalene-2-carboxamide
    8551
    6YD
    CHEMBL3353206
    ZINC000205771871    		 1 C15 H15 N7 O2 InChI=1S/C15H15N7O2/c1-21
    -7-9(6-17-21)10-4-3-5-11(
    18-10)15(24)19-12-8-22(2)
    20-13(12)14(16)23/h3-8H,1
    -2H3,(H2,16,23)(H,19,24);
    XTVOMCVEGADMQN-UHFFFAOYSA-N    		 Cn1cc(cn1)c2cccc(n2)C(=O)Nc3cn(nc3C(=O)N
    )C; Cn1cc(cn1)c2cccc(n2)C(=O)Nc3cn(C)nc3
    C(N)=O    		 ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
    8552
    6YE
    CHEMBL4459066
    ZINC000584905084    		 4 C16 H19 N9 O2 InChI=1S/C16H19N9O2/c1-23
    -9-11(13(22-23)14(17)26)2
    0-16(27)10-8-19-25-5-2-12
    (21-15(10)25)24-6-3-18-4-
    7-24/h2,5,8-9,18H,3-4,6-7
    H2,1H3,(H2,17,26)(H,20,27
    );
    LIUCOMBTIJNNMB-UHFFFAOYSA-N    		 Cn1cc(NC(=O)c2cnn3ccc(nc23)N4CCNCC4)c(n1
    )C(N)=O; Cn1cc(c(n1)C(=O)N)NC(=O)c2cnn3c
    2nc(cc3)N4CCNCC4    		 ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-5-piperazin-1-yl-pyrazolo[1,5-a]pyrimidine-3-carboxamide
    8553
    6YF
    CHEMBL3818248
    ZINC000584905086    		 1 C16 H12 Cl F3 N2 O5 S InChI=1S/C16H12ClF3N2O5S/
    c1-25-13-5-10(22-28(23,24
    )16(18,19)20)6-14(26-2)15
    (13)27-11-4-3-9(8-21)12(1
    7)7-11/h3-7,22H,1-2H3;
    LUIIPCXBEHYHFN-UHFFFAOYSA-N    		 COc1cc(N[S](=O)(=O)C(F)(F)F)cc(OC)c1Oc2c
    cc(C#N)c(Cl)c2; COc1cc(cc(c1Oc2ccc(c(c2)
    Cl)C#N)OC)NS(=O)(=O)C(F)(F)F    		 N-[4-(3-chloranyl-4-cyano-phenoxy)-3,5-dimethoxy-phenyl]-1,1,1-tris(fluoranyl)methanesulfonamide
    8554
    6YG
    ZINC000019572124    		 0 C19 H21 N5 O2 S InChI=1S/C19H21N5O2S/c1-2
    6-19-20-9-13(10-21-19)11-
    24-6-2-4-14(12-24)18-22-1
    5(8-17(25)23-18)16-5-3-7-
    27-16/h3,5,7-10,14H,2,4,6
    ,11-12H2,1H3,(H,22,23,25)
    /t14-/m0/s1;
    NVEPPHORIAFPBH-AWEZNQCLSA-N    		 COc1ncc(CN2CCC[C@@H](C2)c3nc(O)cc(n3)c4s
    ccc4)cn1; COc1ncc(cn1)CN2CCCC(C2)c3nc(cc
    (n3)O)c4cccs4; COc1ncc(cn1)CN1CCCC(C1)c1
    nc(O)cc(n1)c1cccs1; COc1ncc(CN2CCC[CH](C
    2)c3nc(O)cc(n3)c4sccc4)cn1; COc1ncc(cn1)
    CN2CCC[C@@H](C2)c3nc(cc(n3)O)c4cccs4    		 (6P)-2-{(3S)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}-6-(thiophen-2-yl)pyrimidin-4-ol
    8555
    6YH
    CHEMBL3797385
    ZINC000653842135    		 6 C15 H13 N3 O3 S InChI=1S/C15H13N3O3S/c16-
    22(20,21)12-7-5-11(6-8-12
    )15(19)9-18-10-17-13-3-1-
    2-4-14(13)18/h1-8,10H,9H2
    ,(H2,16,20,21);
    OIERKPBIGGJOPY-UHFFFAOYSA-N    		 c1ccc2c(c1)ncn2CC(=O)c3ccc(cc3)S(=O)(=O)
    N; N[S](=O)(=O)c1ccc(cc1)C(=O)Cn2cnc3ccc
    cc23    		 4-[2-(benzimidazol-1-yl)ethanoyl]benzenesulfonamide
    8556
    6YI
    CHEMBL5193672    		 2 C24 H26 N4 O5 S InChI=1S/C24H26N4O5S/c1-3
    3-17-9-7-16(8-10-17)24(11
    -2-3-12-24)23(30)28-15-34
    (31,32)14-21(28)22(29)26-
    19-5-4-6-20-18(19)13-25-2
    7-20/h4-10,13,21H,2-3,11-
    12,14-15H2,1H3,(H,25,27)(
    H,26,29)/t21-/m1/s1;
    VWZAAFMUYDNGED-OAQYLSRUSA-N    		 COc1ccc(cc1)C2(CCCC2)C(=O)N3CS(=O)(=O)CC
    3C(=O)Nc4cccc5c4cn[nH]5; COc1ccc(cc1)C2(
    CCCC2)C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc4c
    ccc5c4cn[nH]5; COc1ccc(cc1)C2(CCCC2)C(=O
    )N3C[S](=O)(=O)C[CH]3C(=O)Nc4cccc5[nH]nc
    c45; COc1ccc(cc1)C2(CCCC2)C(=O)N3C[S](=O
    )(=O)C[C@@H]3C(=O)Nc4cccc5[nH]ncc45    		 (4S)-N-(3H-indazol-4-yl)-3-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-1,1-bis(oxidanylidene)-1,3-thiazolidine-4-carboxamide
    8557
    6YJ
    ZINC000222139957    		 0 C12 H18 N2 O2 InChI=1S/C12H18N2O2/c1-8(
    12(15)16)6-11(14)7-9-2-4-
    10(13)5-3-9/h2-5,8,11H,6-
    7,13-14H2,1H3,(H,15,16)/t
    8-,11+/m0/s1;
    JPGXUEFAQWNCEO-GZMMTYOYSA-N    		 C[C@@H](C[C@H](Cc1ccc(cc1)N)N)C(=O)O; CC
    (CC(Cc1ccc(cc1)N)N)C(=O)O; C[CH](C[CH](N
    )Cc1ccc(N)cc1)C(O)=O; C[C@@H](C[C@@H](N)
    Cc1ccc(N)cc1)C(O)=O    		 (2~{S},4~{R})-5-(4-aminophenyl)-4-azanyl-2-methyl-pentanoic acid
    8558
    6YK
    CHEMBL3929440
    ZINC000584905266    		 3 C38 H58 N6 O7 S InChI=1S/C38H58N6O7S/c1-1
    0-23(4)32(42-37(50)38(7)1
    6-11-17-43(38)8)35(47)44(
    9)30(22(2)3)20-31(51-25(6
    )45)34-41-29(21-52-34)33(
    46)40-28(18-24(5)36(48)49
    )19-26-12-14-27(39)15-13-
    26/h12-15,21-24,28,30-32H
    ,10-11,16-20,39H2,1-9H3,(
    H,40,46)(H,42,50)(H,48,49
    )/t23-,24-,28+,30+,31+,32
    -,38+/m0/s1;
    YYYFRRSYTVJIOE-WWAIPBPMSA-N    		 CC[CH](C)[CH](NC(=O)[C]1(C)CCCN1C)C(=O)N
    (C)[CH](C[CH](OC(C)=O)c2scc(n2)C(=O)N[CH
    ](C[CH](C)C(O)=O)Cc3ccc(N)cc3)C(C)C; CC[
    C@H](C)[C@H](NC(=O)[C@@]1(C)CCCN1C)C(=O)
    N(C)[C@H](C[C@@H](OC(C)=O)c2scc(n2)C(=O)
    N[C@H](C[C@H](C)C(O)=O)Cc3ccc(N)cc3)C(C)
    C; CC[C@H](C)[C@@H](C(=O)N(C)[C@H](C[C@H
    ](c1nc(cs1)C(=O)N[C@@H](Cc2ccc(cc2)N)C[C
    @H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@]3(C
    CCN3C)C; CCC(C)C(C(=O)N(C)C(CC(c1nc(cs1)
    C(=O)NC(Cc2ccc(cc2)N)CC(C)C(=O)O)OC(=O)C
    )C(C)C)NC(=O)C3(CCCN3C)C
    8559
    6YL
    CHEMBL3286810
    ZINC000169352667    		 1 C21 H24 F N5 O2 InChI=1S/C21H24FN5O2/c1-1
    2-18(11-27(5)25-12)14-8-1
    9(20(23)24-10-14)29-13(2)
    17-9-15(22)6-7-16(17)21(2
    8)26(3)4/h6-11,13H,1-5H3,
    (H2,23,24)/t13-/m1/s1;
    CZKOZZRYDBLSRF-CYBMUJFWSA-N    		 C[CH](Oc1cc(cnc1N)c2cn(C)nc2C)c3cc(F)ccc
    3C(=O)N(C)C; C[C@@H](Oc1cc(cnc1N)c2cn(C)
    nc2C)c3cc(F)ccc3C(=O)N(C)C; Cc1c(cn(n1)C
    )c2cc(c(nc2)N)O[C@H](C)c3cc(ccc3C(=O)N(C
    )C)F; Cc1c(cn(n1)C)c2cc(c(nc2)N)OC(C)c3c
    c(ccc3C(=O)N(C)C)F    		 2-[(1~{R})-1-[2-azanyl-5-(1,3-dimethylpyrazol-4-yl)pyridin-3-yl]oxyethyl]-4-fluoranyl-~{N},~{N}-dimethyl-benzamide
    8560
    6YN
    CHEMBL3919646
    ZINC000144862485    		 1 C22 H21 F2 N7 InChI=1S/C22H21F2N7/c23-1
    6-4-1-5-17(24)21(16)18-7-
    6-15-11-27-22(31(15)29-18
    )28-19-12-26-9-8-20(19)30
    -10-2-3-14(25)13-30/h1,4-
    9,11-12,14H,2-3,10,13,25H
    2,(H,27,28)/t14-/m0/s1;
    MLPJIYXHHVPOPK-AWEZNQCLSA-N    		 N[CH]1CCCN(C1)c2ccncc2Nc3ncc4ccc(nn34)c5
    c(F)cccc5F; c1cc(c(c(c1)F)c2ccc3cnc(n3n2
    )Nc4cnccc4N5CCCC(C5)N)F; c1cc(c(c(c1)F)c
    2ccc3cnc(n3n2)Nc4cnccc4N5CCC[C@@H](C5)N)
    F; N[C@H]1CCCN(C1)c2ccncc2Nc3ncc4ccc(nn3
    4)c5c(F)cccc5F    		 ~{N}-[4-[(3~{S})-3-azanylpiperidin-1-yl]pyridin-3-yl]-2-[2,6-bis(fluoranyl)phenyl]imidazo[1,5-b]pyridazin-7-amine
    8561
    6YP
    CHEMBL150043
    ZINC000002472843    		 2 C10 H15 N O2 S InChI=1S/C10H15NO2S/c1-2-
    3-4-9-5-7-10(8-6-9)14(11,
    12)13/h5-8H,2-4H2,1H3,(H2
    ,11,12,13);
    IWEMSJAOIKQBBZ-UHFFFAOYSA-N    		 CCCCc1ccc(cc1)S(=O)(=O)N; CCCCc1ccc(cc1)
    [S](N)(=O)=O    		 4-butylbenzenesulfonamide
    8562
    6YQ
    CHEMBL3798446
    ZINC000653854573    		 6 C15 H12 Cl N3 O3 S InChI=1S/C15H12ClN3O3S/c1
    6-11-7-10(5-6-15(11)23(17
    ,21)22)14(20)8-19-9-18-12
    -3-1-2-4-13(12)19/h1-7,9H
    ,8H2,(H2,17,21,22);
    SWJLGRBJIPSPCI-UHFFFAOYSA-N    		 c1ccc2c(c1)ncn2CC(=O)c3ccc(c(c3)Cl)S(=O)
    (=O)N; N[S](=O)(=O)c1ccc(cc1Cl)C(=O)Cn2c
    nc3ccccc23    		 4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesulfonamide
    8563
    6YR    		 11 C8 H16 O4 Se InChI=1S/C8H16O4Se/c1-4-5
    (9)6(10)7(11-2)8(12-4)13-
    3/h4-10H,1-3H3/t4-,5+,6+,
    7-,8+/m0/s1;
    JGCHFCAEXBTPJU-FMGWEMOISA-N    		 CO[CH]1[CH](O)[CH](O)[CH](C)O[CH]1[Se]C;
    CC1C(C(C(C(O1)[Se]C)OC)O)O; C[C@H]1[C@H
    ]([C@H]([C@@H]([C@H](O1)[Se]C)OC)O)O; CO
    [C@H]1[C@H](O)[C@H](O)[C@H](C)O[C@@H]1[S
    e]C    		 methyl 1-seleno-2-O-methyl-beta-L-fucopyranoside;
    2-O-methyl-methyl-seleno-L-fucopyranoside;
    methyl 1-seleno-2-O-methyl-beta-L-fucoside;
    methyl 1-seleno-2-O-methyl-L-fucoside;
    methyl 1-seleno-2-O-methyl-fucoside
    8564
    6YS
    CHEMBL4802733    		 1 C15 H15 F2 N O5 S InChI=1S/C15H15F2NO5S/c16
    -7-2-1-5(3-8(7)17)24-4-6-
    12(19)9-10(13(20)21)11(9)
    15(6,18)14(22)23/h1-3,6,9
    -12,19H,4,18H2,(H,20,21)(
    H,22,23)/t6-,9+,10+,11+,1
    2-,15+/m1/s1;
    PVCLSZDVATUGHR-XJDZXMJWSA-N    		 c1cc(c(cc1SC[C@@H]2[C@H]([C@H]3[C@@H]([C
    @H]3[C@@]2(C(=O)O)N)C(=O)O)O)F)F; N[C@]1
    ([C@H](CSc2ccc(F)c(F)c2)[C@@H](O)[C@H]3[
    C@@H]([C@@H]13)C(O)=O)C(O)=O; c1cc(c(cc1
    SCC2C(C3C(C3C2(C(=O)O)N)C(=O)O)O)F)F; N[
    C]1([CH](CSc2ccc(F)c(F)c2)[CH](O)[CH]3[C
    H]([CH]13)C(O)=O)C(O)=O    		 (1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-azanyl-3-[[3,4-bis(fluoranyl)phenyl]sulfanylmethyl]-4-oxidanyl-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
    8565
    6YT
    ZINC000098208557    		 6 C15 H15 N3 O4 S InChI=1S/C15H15N3O4S/c19-
    12-5-3-7-17-13(12)14(20)1
    8-11(15(21)22)9-23-8-10-4
    -1-2-6-16-10/h1-7,11,19H,
    8-9H2,(H,18,20)(H,21,22)/
    t11-/m0/s1;
    KMBXCWNZAPWGKZ-NSHDSACASA-N    		 OC(=O)[CH](CSCc1ccccn1)NC(=O)c2ncccc2O;
    OC(=O)[C@H](CSCc1ccccn1)NC(=O)c2ncccc2O;
    O=C(c1ncccc1O)NC(C(=O)O)CSCc2ncccc2; c1
    ccnc(c1)CSC[C@@H](C(=O)O)NC(=O)c2c(cccn2
    )O; c1ccnc(c1)CSCC(C(=O)O)NC(=O)c2c(cccn
    2)O    		 N-(3-hydroxypicolinoyl)-S-(pyridin-2-ylmethyl)-L-cysteine
    8566
    6YU    		 3 C39 H53 N11 O15 P2 InChI=1S/C39H53N11O15P2/c
    1-5-6-10-41-11-7-8-12-42-
    13-9-23(4)50-25-15-22(3)2
    1(2)14-24(25)48(36-30(50)
    37(56)47-39(57)46-36)16-2
    6(51)31(53)27(52)17-62-66
    (58,59)65-67(60,61)63-18-
    28-32(54)33(55)38(64-28)4
    9-20-45-29-34(40)43-19-44
    -35(29)49/h6,9,13-15,19-2
    0,26-28,31-33,38,41,51-55
    H,1,7-8,10-12,16-18H2,2-4
    H3,(H,58,59)(H,60,61)(H2,
    40,43,44)(H2,46,47,56,57)
    /b23-9+,42-13+/t26-,27+,2
    8+,31-,32+,33+,38+/m0/s1;
    DOENOACRUGDSKX-BYAUSPTGSA-N    		 CC(=CC=NCCCCNC[CH]=[C]=[CH2])N1c2cc(C)c(
    C)cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O
    )O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n
    4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6; CC(=
    C/C=NCCCCNC[CH]=[C]=[CH2])\N1c2cc(C)c(C)
    cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=
    O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@
    H]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6
    ; Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O
    )OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)
    O)O)O)O)NC(=O)NC3=O)C(=CC=NCCCCNCC=C=C)C
    ; Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([
    C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H](
    [C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
    )NC(=O)NC3=O)/C(=C/C=NCCCCNCC=C=C)/C    		 FAD-MDL72527 adduct
    8567
    6YV
    ZINC000169747029    		 2 C9 H9 B O4 InChI=1S/C9H9BO4/c11-9(12
    )6-5-7-3-1-2-4-8(7)10(13)
    14/h1-6,13-14H,(H,11,12)/
    b6-5+;
    OPFDGNUJQALQFL-AATRIKPKSA-N    		 B(c1ccccc1C=CC(=O)O)(O)O; B(c1ccccc1/C=C
    /C(=O)O)(O)O; OB(O)c1ccccc1C=CC(O)=O; OB
    (O)c1ccccc1\C=C\C(O)=O    		 (~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid
    8568
    6YW    		 5 H8 O19 P6 InChI=1S/H8O19P6/c1-20(2,
    3)15-22(7,8)17-24(11,12)1
    9-25(13,14)18-23(9,10)16-
    21(4,5)6/h(H,7,8)(H,9,10)
    (H,11,12)(H,13,14)(H2,1,2
    ,3)(H2,4,5,6);
    LSYVCAOPFHHUHM-UHFFFAOYSA-N    		 OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=
    O)(O)OP(=O)(O)O; O[P](O)(=O)O[P](O)(=O)O
    [P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(
    O)=O    		 [oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl] phosphono hydrogen phosphate
    8569
    6YX    		 2 H26 O73 P24 InChI=1S/H26O73P24/c1-74(
    2,3)51-76(7,8)53-78(11,12
    )55-80(15,16)57-82(19,20)
    59-84(23,24)61-86(27,28)6
    3-88(31,32)65-90(35,36)67
    -92(39,40)69-94(43,44)71-
    96(47,48)73-97(49,50)72-9
    5(45,46)70-93(41,42)68-91
    (37,38)66-89(33,34)64-87(
    29,30)62-85(25,26)60-83(2
    1,22)58-81(17,18)56-79(13
    ,14)54-77(9,10)52-75(4,5)
    6/h(H,7,8)(H,9,10)(H,11,1
    2)(H,13,14)(H,15,16)(H,17
    ,18)(H,19,20)(H,21,22)(H,
    23,24)(H,25,26)(H,27,28)(
    H,29,30)(H,31,32)(H,33,34
    )(H,35,36)(H,37,38)(H,39,
    40)(H,41,42)(H,43,44)(H,4
    5,46)(H,47,48)(H,49,50)(H
    2,1,2,3)(H2,4,5,6);
    YGBPEVYOWOUZHX-UHFFFAOYSA-N    		 O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)
    (=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P
    ](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O
    )O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O
    )(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[
    P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=
    O)O[P](O)(=O)O[P](O)(O)=O; OP(=O)(O)OP(=
    O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O
    )OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(
    =O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(
    O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP
    (=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)
    (O)O    		 [oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl] phosphono hydrogen phosphate
    8570
    6YY    		 1 H13 O34 P11 InChI=1S/H13O34P11/c1-35(
    2,3)25-37(7,8)27-39(11,12
    )29-41(15,16)31-43(19,20)
    33-45(23,24)34-44(21,22)3
    2-42(17,18)30-40(13,14)28
    -38(9,10)26-36(4,5)6/h(H,
    7,8)(H,9,10)(H,11,12)(H,1
    3,14)(H,15,16)(H,17,18)(H
    ,19,20)(H,21,22)(H,23,24)
    (H2,1,2,3)(H2,4,5,6);
    BWFYHHXRACTZIV-UHFFFAOYSA-N    		 O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)
    (=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P
    ](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)
    =O; OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)
    OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=
    O)(O)OP(=O)(O)OP(=O)(O)O    		 bis[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl] hydrogen phosphate
    8571
    6YZ    		 4 C11 H20 N5 O18 P5 InChI=1S/C11H20N5O18P5/c1
    2-9-6-10(14-2-13-9)16(3-1
    5-6)11-8(18)7(17)5(31-11)
    1-30-38(26,27)32-35(19,20
    )4-36(21,22)33-39(28,29)3
    4-37(23,24)25/h2-3,5,7-8,
    11,17-18H,1,4H2,(H,19,20)
    (H,21,22)(H,26,27)(H,28,2
    9)(H2,12,13,14)(H2,23,24,
    25)/t5-,7-,8-,11-/m1/s1;
    LJGIQVJCHMLGQW-IOSLPCCCSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)OP(=O)(
    O)OP(=O)(O)O)O)O)O)N; Nc1ncnc2n(cnc12)[C
    H]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(
    =O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
    ; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O
    )OP(=O)(CP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
    )O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P
    ](O)(=O)O[P](O)(=O)C[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)[C@@H](O)[C@H]3O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]methyl]phosphinic acid
    8572
    6Z0
    CHEMBL2347215
    ZINC000095602954    		 1 C18 H14 F3 N5 O2 InChI=1S/C18H14F3N5O2/c1-
    17(18(20,21)9-28-16(23)26
    -17)12-6-11(3-4-13(12)19)
    25-15(27)14-5-2-10(7-22)8
    -24-14/h2-6,8H,9H2,1H3,(H
    2,23,26)(H,25,27)/t17-/m1
    /s1;
    DVMUZHLUMHPCGZ-QGZVFWFLSA-N    		 [H]/N=C\1/N[C@](C(CO1)(F)F)(C)c2cc(ccc2F
    )NC(=O)c3ccc(cn3)C#N; CC1(C(COC(=N)N1)(F
    )F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N; FC1(F
    )C(NC(=[N@H])OC1)(c3cc(NC(=O)c2ncc(C#N)c
    c2)ccc3F)C; C[C]1(NC(=N)OCC1(F)F)c2cc(NC
    (=O)c3ccc(cn3)C#N)ccc2F; C[C@@]1(NC(=N)O
    CC1(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F    		 N-[3-[(4R)-2-azanylidene-5,5-bis(fluoranyl)-4-methyl-1,3-oxazinan-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide
    8573
    6Z1
    CHEMBL3775867
    ZINC000263621063    		 2 C17 H13 N3 O5 InChI=1S/C17H13N3O5/c1-9-
    6-14(20-25-9)16(22)19-11-
    2-3-15(21)12(8-11)13-7-10
    (17(23)24)4-5-18-13/h2-8,
    21H,1H3,(H,19,22)(H,23,24
    );
    SXVDKQLIPBWXCB-UHFFFAOYSA-N    		 Cc1cc(no1)C(=O)Nc2ccc(c(c2)c3cc(ccn3)C(=
    O)O)O; Cc1onc(c1)C(=O)Nc2ccc(O)c(c2)c3cc
    (ccn3)C(O)=O    		 2-[5-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid
    8574
    6Z2
    CHEMBL3884179    		 2 C21 H20 F N5 O InChI=1S/C21H20FN5O/c1-13
    (14-6-8-15(22)9-7-14)27-1
    8-17(21(2,3)19(27)28)12-2
    4-20(26-18)25-16-5-4-10-2
    3-11-16/h4-13H,1-3H3,(H,2
    4,25,26)/t13-/m0/s1;
    KWJOTUQSCIOUKF-ZDUSSCGKSA-N    		 C[C@@H](c1ccc(cc1)F)N2c3c(cnc(n3)Nc4cccn
    c4)C(C2=O)(C)C; CC(c1ccc(cc1)F)N2c3c(cnc
    (n3)Nc4cccnc4)C(C2=O)(C)C; C[C@H](N1C(=O
    )C(C)(C)c2cnc(Nc3cccnc3)nc12)c4ccc(F)cc4
    ; C[CH](N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc
    12)c4ccc(F)cc4    		 7-[(1~{S})-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one
    8575
    6Z3
    CHEMBL4225537    		 4 C27 H33 N5 O4 S InChI=1S/C27H33N5O4S/c1-1
    6-21(37-15-30-16)18-7-5-1
    7(6-8-18)12-29-23(34)20-1
    1-19(33)13-32(20)24(35)22
    (26(2,3)4)31-25(36)27(14-
    28)9-10-27/h5-8,15,19-20,
    22,33H,9-13H2,1-4H3,(H,29
    ,34)(H,31,36)/t19-,20+,22
    -/m1/s1;
    NDVQUNZCNAMROD-RZUBCFFCSA-N    		 Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN
    3C(=O)[C@@H](NC(=O)C4(CC4)C#N)C(C)(C)C)c
    c2; Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C
    (=O)C(C(C)(C)C)NC(=O)C4(CC4)C#N)O; Cc1c(
    scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C
    (=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)C#N)O; C
    c1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O
    )[CH](NC(=O)C4(CC4)C#N)C(C)(C)C)cc2    		 (2~{S},4~{R})-1-[(2~{S})-2-[(1-cyanocyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    8576
    6Z4
    CHEMBL4104957
    DB18478
    ZINC000584905275    		 1 C27 H27 Cl F3 N5 O3 InChI=1S/C27H27ClF3N5O3/c
    28-17-6-7-18(19(12-17)16-
    4-2-1-3-5-16)23(27(29,30)
    31)39-22-13-21(34-25(32)3
    5-22)36-10-8-26(9-11-36)1
    4-20(24(37)38)33-15-26/h1
    -7,12-13,20,23,33H,8-11,1
    4-15H2,(H,37,38)(H2,32,34
    ,35)/t20-,23+/m0/s1;
    ZNSPHKJFQDEABI-NZQKXSOJSA-N    		 Nc1nc(O[CH](c2ccc(Cl)cc2c3ccccc3)C(F)(F)
    F)cc(n1)N4CCC5(CC4)CN[CH](C5)C(O)=O; c1c
    cc(cc1)c2cc(ccc2[C@H](C(F)(F)F)Oc3cc(nc(
    n3)N)N4CCC5(CC4)C[C@H](NC5)C(=O)O)Cl; Nc
    1nc(O[C@H](c2ccc(Cl)cc2c3ccccc3)C(F)(F)F
    )cc(n1)N4CCC5(CC4)CN[C@@H](C5)C(O)=O; c1
    ccc(cc1)c2cc(ccc2C(C(F)(F)F)Oc3cc(nc(n3)
    N)N4CCC5(CC4)CC(NC5)C(=O)O)Cl    		 (3~{S})-8-[2-azanyl-6-[(1~{R})-1-(4-chloranyl-2-phenyl-phenyl)-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
    8577
    6Z5    		 2 C23 H20 N4 O2 InChI=1S/C23H20N4O2/c1-23
    (2)17-13-24-22(25-14-7-4-
    3-5-8-14)26-20(17)27(21(2
    3)29)18-12-11-16-15(18)9-
    6-10-19(16)28/h3-13,18,28
    H,1-2H3,(H,24,25,26)/t18-
    /m0/s1;
    XYYZSCWSVMFLOM-SFHVURJKSA-N    		 CC1(c2cnc(nc2N(C1=O)[C@H]3C=Cc4c3cccc4O)
    Nc5ccccc5)C; CC1(C)C(=O)N([C@H]2C=Cc3c(O
    )cccc23)c4nc(Nc5ccccc5)ncc14; CC1(c2cnc(
    nc2N(C1=O)C3C=Cc4c3cccc4O)Nc5ccccc5)C; C
    C1(C)C(=O)N([CH]2C=Cc3c(O)cccc23)c4nc(Nc
    5ccccc5)ncc14    		 5,5-dimethyl-7-[(1~{S})-4-oxidanyl-1~{H}-inden-1-yl]-2-phenylazanyl-pyrrolo[2,3-d]pyrimidin-6-one
    8578
    6Z6    		 8 C27 H22 N2 O3 InChI=1S/C27H22N2O3/c1-31
    -19-11-9-17(10-12-19)25-2
    2(15-28)27(29)32-24-14-18
    (13-23(30)26(24)25)21-8-4
    -6-16-5-2-3-7-20(16)21/h2
    -12,18,25H,13-14,29H2,1H3
    /t18-,25?/m1/s1;
    YBMGNDPBARCLFT-YDONVPIESA-N    		 COc1ccc(cc1)[C@@H]2C(=C(N)OC3=C2C(=O)C[C
    @H](C3)c4cccc5ccccc45)C#N; COc1ccc(cc1)[
    CH]2C(=C(N)OC3=C2C(=O)C[CH](C3)c4cccc5cc
    ccc45)C#N; COc1ccc(cc1)C2C(=C(OC3=C2C(=O
    )CC(C3)c4cccc5c4cccc5)N)C#N; COc1ccc(cc1
    )C2C(=C(OC3=C2C(=O)C[C@H](C3)c4cccc5c4cc
    cc5)N)C#N    		 2-Amino-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-4H-chromene-3-carbonitrile
    8579
    6Z7    		 4 C23 H24 N3 O3 InChI=1S/C23H23N3O3/c1-29
    -22-12-20(11-21(27)13-22)
    25-18-5-3-16(4-6-18)23(28
    )26-19-7-2-15-8-9-24-14-1
    7(15)10-19/h2-7,10-13,24-
    25,27H,8-9,14H2,1H3,(H,26
    ,28)/p+1;
    IVDJYLJJRBVWIX-UHFFFAOYSA-O    		 COc1cc(cc(c1)O)Nc2ccc(cc2)C(=O)Nc3ccc4c(
    c3)C[NH2+]CC4; COc1cc(O)cc(Nc2ccc(cc2)C(
    =O)Nc3ccc4CC[NH2+]Cc4c3)c1; O=C(c2ccc(Nc
    1cc(O)cc(OC)c1)cc2)Nc3ccc4c(c3)C[NH2+]CC
    4    		 7-({4-[(3-hydroxy-5-methoxyphenyl)amino]benzoyl}amino)-1,2,3,4-tetrahydroisoquinolinium
    8580
    6Z8
    ZINC000003839215    		 11 C19 H23 Br N6 O2 InChI=1S/C19H23BrN6O2/c1-
    23-16-15(17(27)24(2)19(23
    )28)26(10-12-6-3-4-8-14(1
    2)20)18(22-16)25-9-5-7-13
    (21)11-25/h3-4,6,8,13H,5,
    7,9-11,21H2,1-2H3/t13-/m1
    /s1;
    CADOMWLQFMIXFQ-CYBMUJFWSA-N    		 CN1C(=O)N(C)c2nc(N3CCC[C@@H](N)C3)n(Cc4c
    cccc4Br)c2C1=O; CN1C(=O)N(C)c2nc(N3CCC[C
    H](N)C3)n(Cc4ccccc4Br)c2C1=O; CN1c2c(n(c
    (n2)N3CCCC(C3)N)Cc4ccccc4Br)C(=O)N(C1=O)
    C; CN1c2c(n(c(n2)N3CCC[C@H](C3)N)Cc4cccc
    c4Br)C(=O)N(C1=O)C    		 8-[(3~{R})-3-azanylpiperidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethyl-purine-2,6-dione
    8581
    6Z9    		 4 C18 H19 F3 N2 O5 S2 InChI=1S/C18H19F3N2O5S2/c
    19-13-14(20)18(29(25,26)9
    -8-24)16(15(21)17(13)30(2
    2,27)28)23-12-7-3-5-10-4-
    1-2-6-11(10)12/h1-2,4,6,1
    2,23-24H,3,5,7-9H2,(H2,22
    ,27,28)/t12-/m0/s1;
    FFYQSPGIPXYOLF-LBPRGKRZSA-N    		 N[S](=O)(=O)c1c(F)c(F)c(c(N[CH]2CCCc3ccc
    cc23)c1F)[S](=O)(=O)CCO; c1ccc2c(c1)CCCC
    2Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)
    N)F; N[S](=O)(=O)c1c(F)c(F)c(c(N[C@H]2CC
    Cc3ccccc23)c1F)[S](=O)(=O)CCO; c1ccc2c(c
    1)CCC[C@@H]2Nc3c(c(c(c(c3S(=O)(=O)CCO)F)
    F)S(=O)(=O)N)F    		 3-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
    8582
    6ZA    		 1 C10 H12 N5 O6 P S InChI=1S/C10H12N5O6PS/c11
    -10-13-7-4(8(17)14-10)12-
    2-15(7)9-5(16)6-3(20-9)1-
    19-22(18,23)21-6/h2-3,5-6
    ,9,16H,1H2,(H,18,23)(H3,1
    1,13,14,17)/t3-,5-,6-,9-,
    22-/m1/s1;
    JZAJZXRXCHCRMU-KVBUDSETSA-N    		 c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)COP
    (=S)(O4)O)O)NC(=NC2=O)N; NC1=NC(=O)c2ncn
    ([C@@H]3O[C@@H]4CO[P@@](O)(=S)O[C@H]4[C@
    H]3O)c2N1; c1nc2c(n1C3C(C4C(O3)COP(=S)(O
    4)O)O)NC(=NC2=O)N; N=4C(c3ncn(C2OC1COP(=
    S)(OC1C2O)O)c3NC=4N)=O; NC1=NC(=O)c2ncn(
    [CH]3O[CH]4CO[P](O)(=S)O[CH]4[CH]3O)c2N1    		 2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidenetetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one
    8583
    6ZB
    CHEMBL490034    		 1 C11 H13 N3 O2 InChI=1S/C11H13N3O2/c12-9
    (11(15)14-16)5-7-6-13-10-
    4-2-1-3-8(7)10/h1-4,6,9,1
    3,16H,5,12H2,(H,14,15)/t9
    -/m0/s1;
    LBMAEBPZXXNKMZ-VIFPVBQESA-N    		 N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO; N[CH]
    (Cc1c[nH]c2ccccc12)C(=O)NO; c1ccc2c(c1)c
    (c[nH]2)C[C@@H](C(=O)NO)N; O=C(NO)C(N)Cc
    2c1ccccc1nc2; c1ccc2c(c1)c(c[nH]2)CC(C(=
    O)NO)N    		 N-hydroxy-L-tryptophanamide;
    N-hydroxy-L-tryptophanamide
    8584
    6ZC
    ZINC000004261923    		 2 C14 H18 N2 O8 InChI=1S/C14H18N2O8/c1-7(
    18)15-11-13(20)12(19)10(6
    -17)24-14(11)23-9-4-2-8(3
    -5-9)16(21)22/h2-5,10-14,
    17,19-20H,6H2,1H3,(H,15,1
    8)/t10-,11-,12-,13-,14+/m
    1/s1;
    OMRLTNCLYHKQCK-KSTCHIGDSA-N    		 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1
    Oc2ccc(cc2)[N+]([O-])=O; CC(=O)N[C@@H]1[
    C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1Oc2ccc
    (cc2)[N+]([O-])=O; CC(=O)N[C@@H]1[C@H]([
    C@@H]([C@H](O[C@@H]1Oc2ccc(cc2)[N+](=O)[
    O-])CO)O)O; CC(=O)NC1C(C(C(OC1Oc2ccc(cc2
    )[N+](=O)[O-])CO)O)O    		 4-nitrophenyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside;
    N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide;
    4-nitrophenyl 2-acetamido-2-deoxy-alpha-D-glucoside;
    4-nitrophenyl 2-acetamido-2-deoxy-D-glucoside;
    4-nitrophenyl 2-acetamido-2-deoxy-glucoside
    8585
    6ZD
    CHEMBL3982443    		 3 C15 H23 Cl N7 O10 P S InChI=1S/C15H23ClN7O10PS/
    c16-3-8(24)18-1-2-20-35(3
    0,31)6-34(28,29)32-4-7-10
    (25)11(26)14(33-7)23-5-19
    -9-12(23)21-15(17)22-13(9
    )27/h5,7,10-11,14,20,25-2
    6H,1-4,6H2,(H,18,24)(H,28
    ,29)(H3,17,21,22,27)/t7-,
    10-,11-,14-/m1/s1;
    AYYURYDKBCGXDD-FRJWGUMJSA-N    		 c1nc2c(n1C3C(C(C(O3)COP(=O)(CS(=O)(=O)NC
    CNC(=O)CCl)O)O)O)NC(=NC2=O)N; C1(C(C(COP
    (CS(=O)(NCCNC(CCl)=O)=O)(O)=O)OC1n3c2c(C
    (N=C(N)N2)=O)nc3)O)O; NC1=NC(=O)c2ncn([C
    H]3O[CH](CO[P](O)(=O)C[S](=O)(=O)NCCNC(=
    O)CCl)[CH](O)[CH]3O)c2N1; c1nc2c(n1[C@H]
    3[C@@H]([C@@H]([C@H](O3)COP(=O)(CS(=O)(=
    O)NCCNC(=O)CCl)O)O)O)NC(=NC2=O)N; NC1=NC
    (=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)C[S]
    (=O)(=O)NCCNC(=O)CCl)[C@@H](O)[C@H]3O)c2
    N1    		 5'-O-[(R)-[({2-[(chloroacetyl)amino]ethyl}sulfamoyl)methyl](hydroxy)phosphoryl]guanosine
    8586
    6ZE
    CHEMBL4099822
    ZINC000000095245    		 8 C17 H18 O3 InChI=1S/C17H18O3/c1-5-6-
    12-10(3)14-7-13-9(2)11(4)
    19-15(13)8-16(14)20-17(12
    )18/h7-8H,5-6H2,1-4H3;
    ADGUVFJYVNRVPX-UHFFFAOYSA-N    		 CCCC1=C(C)c2cc3c(C)c(C)oc3cc2OC1=O; CCCC
    1=C(c2cc3c(c(oc3cc2OC1=O)C)C)C; c32c(cc1
    c(c(C)oc1c2)C)C(C)=C(C(=O)O3)CCC    		 2,3,5-trimethyl-6-propyl-7H-furo[3,2-g][1]benzopyran-7-one
    8587
    6ZF
    CHEMBL4528289
    ZINC000203741615    		 2 C20 H25 N7 InChI=1S/C20H25N7/c1-27(2
    )18-6-5-15(13-24-18)16-10
    -17-19(23-9-8-22-17)20(26
    -16)25-12-14-4-3-7-21-11-
    14/h5-6,8-10,13-14,21H,3-
    4,7,11-12H2,1-2H3,(H,25,2
    6)/t14-/m0/s1;
    CLKZDZYGBHNPSM-AWEZNQCLSA-N    		 CN(C)c1ccc(cn1)c2cc3c(c(n2)NCC4CCCNC4)nc
    cn3; CN(C)c1ccc(cn1)c2cc3nccnc3c(NC[CH]4
    CCCNC4)n2; CN(C)c1ccc(cn1)c2cc3nccnc3c(N
    C[C@H]4CCCNC4)n2; CN(C)c1ccc(cn1)c2cc3c(
    c(n2)NC[C@H]4CCCNC4)nccn3    		 7-[6-(dimethylamino)pyridin-3-yl]-~{N}-[[(3~{S})-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine
    8588
    6ZG
    CHEMBL4436576
    ZINC000203754361    		 1 C18 H21 N5 InChI=1S/C18H21N5/c1-13-4
    -6-14(7-5-13)15-12-16-17(
    21-11-10-20-16)18(23-15)2
    2-9-3-2-8-19/h4-7,10-12H,
    2-3,8-9,19H2,1H3,(H,22,23
    );
    FYJFZOONLWHKMF-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2cc3nccnc3c(NCCCCN)n2; Cc1cc
    c(cc1)c2cc3c(c(n2)NCCCCN)nccn3    		 ~{N}'-[7-(4-methylphenyl)pyrido[3,4-b]pyrazin-5-yl]butane-1,4-diamine
    8589
    6ZH    		 4 C13 H19 N8 O3 InChI=1S/C13H18N8O3/c14-1
    0-7-11(19-4-18-10)21(5-20
    -7)12-9(23)8(22)6(24-12)2
    -1-3-17-13(15)16/h1-2,4-6
    ,8-9,12,22-23H,3H2,(H2,14
    ,18,19)(H4,15,16,17)/p+1/
    b2-1+/t6-,8-,9-,12-/m1/s1;
    FHVPFJNCKGYEAI-PVCWFOJLSA-O    		 NC(=[NH2+])NCC=C[CH]1O[CH]([CH](O)[CH]1O
    )n2cnc3c(N)ncnc23; NC(=[NH2+])NC/C=C/[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn
    c23; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C=CCNC
    (=[NH2+])N)O)O)N; c1nc(c2c(n1)n(cn2)[C@H
    ]3[C@@H]([C@@H]([C@H](O3)/C=C/CNC(=[NH2+
    ])N)O)O)N    		 [[[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]amino]-azanyl-methylidene]azanium
    8590
    6ZI
    CHEMBL5192057    		 2 C24 H21 F N2 O2 InChI=1S/C24H21FN2O2/c25-
    20-8-10-21(11-9-20)27-23(
    28)24(14-29-15-24)19-6-3-
    16(4-7-19)18-5-12-22(26-1
    3-18)17-1-2-17/h3-13,17H,
    1-2,14-15H2,(H,27,28);
    DJWKVSDUOMVCDV-UHFFFAOYSA-N    		 O=C(Nc1ccc(F)cc1)C1(COC1)c1ccc(cc1)c1ccc
    (nc1)C1CC1; c1cc(ccc1c2ccc(nc2)C3CC3)C4(
    COC4)C(=O)Nc5ccc(cc5)F; Fc1ccc(NC(=O)C2(
    COC2)c3ccc(cc3)c4ccc(nc4)C5CC5)cc1    		 3-[4-(6-cyclopropylpyridin-3-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide
    8591
    6ZJ    		 0 C12 H10 Fe O14 InChI=1S/2C6H8O7.Fe/c2*7-
    3(8)1-6(13,5(11)12)2-4(9)
    10;/h2*13H,1-2H2,(H,7,8)(
    H,9,10)(H,11,12);/q;;+6/p
    -6;
    YCCUWICGCBVPEB-UHFFFAOYSA-H    		 C1C(=O)O[Fe]234(OC(=O)CC1(C(=O)O2)O)OC(=
    O)CC(CC(=O)O3)(C(=O)O4)O; OC12CC(=O)O[Fe
    ]34(OC(=O)C1)(OC(=O)CC(O)(CC(=O)O3)C(=O)
    O4)OC2=O    		 Iron(III) dicitrate
    8592
    6ZK
    CHEMBL4103466
    ZINC000584904902    		 2 C25 H19 Br N6 O InChI=1S/C25H19BrN6O/c26-
    21-15-30-32-23(29-14-16-2
    -1-11-28-13-16)12-22(31-2
    5(21)32)19-7-3-17(4-8-19)
    18-5-9-20(10-6-18)24(27)3
    3/h1-13,15,29H,14H2,(H2,2
    7,33);
    BNCZSQHEMDOHNQ-UHFFFAOYSA-N    		 c1cc(cnc1)CNc2cc(nc3n2ncc3Br)c4ccc(cc4)c
    5ccc(cc5)C(=O)N; NC(=O)c1ccc(cc1)c2ccc(c
    c2)c3cc(NCc4cccnc4)n5ncc(Br)c5n3    		 4-[4-[3-bromanyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
    8593
    6ZL    		 10 C43 H80 O22 InChI=1S/C43H80O22/c1-3-5
    -7-9-11-13-15-43(16-14-12
    -10-8-6-4-2,21-58-39-35(5
    6)31(52)37(25(19-46)62-39
    )64-41-33(54)29(50)27(48)
    23(17-44)60-41)22-59-40-3
    6(57)32(53)38(26(20-47)63
    -40)65-42-34(55)30(51)28(
    49)24(18-45)61-42/h23-42,
    44-57H,3-22H2,1-2H3/t23-,
    24-,25-,26-,27-,28-,29+,3
    0+,31-,32-,33-,34-,35-,36
    -,37-,38-,39-,40-,41-,42-
    /m1/s1;
    GDAZOFIUKHGYGD-VLJUBQHSSA-N    		 CCCCCCCCC(CCCCCCCC)(CO[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)CO[C@H]3[C
    @@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C
    @@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O;
    CCCCCCCCC(CCCCCCCC)(CO[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)CO[C@@H]3O[C@H]
    (CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@
    H](O)[C@H]4O)[C@H](O)[C@H]3O; CCCCCCCCC(
    CCCCCCCC)(CO[CH]1O[CH](CO)[CH](O[CH]2O[C
    H](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
    )CO[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH
    ](O)[CH](O)[CH]4O)[CH](O)[CH]3O; CCCCCCC
    CC(CCCCCCCC)(COC1C(C(C(C(O1)CO)OC2C(C(C(
    C(O2)CO)O)O)O)O)O)COC3C(C(C(C(O3)CO)OC4C
    (C(C(C(O4)CO)O)O)O)O)O; C(CCCC(COC1C(C(C
    (C(O1)CO)OC2OC(CO)C(O)C(O)C2O)O)O)(COC3C
    (C(C(C(O3)CO)OC4OC(CO)C(O)C(O)C4O)O)O)CC
    CCCCCC)CCCC    		 2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}-2-octyldecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
    8594
    6ZM
    CHEMBL4588676
    ZINC000584905268    		 2 C18 H20 N4 O InChI=1S/C18H20N4O/c1-12(
    23)22-7-6-17-15(11-22)10-
    19-18(21-17)20-16-8-13-4-
    2-3-5-14(13)9-16/h2-5,10,
    16H,6-9,11H2,1H3,(H,19,20
    ,21);
    YZUQRESBRMOGBQ-UHFFFAOYSA-N    		 CC(=O)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1; CC
    (=O)N1CCc2c(cnc(n2)NC3Cc4ccccc4C3)C1; C1
    N(C(=O)C)CCc4c1cnc(NC2Cc3c(C2)cccc3)n4    		 1-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}ethan-1-one
    8595
    6ZN
    CHEMBL4549771
    ZINC000584905236    		 2 C26 H25 N5 O3 InChI=1S/C26H25N5O3/c32-2
    3(18-5-6-22-24(13-18)34-2
    6(33)30-22)8-10-31-9-7-21
    -19(15-31)14-27-25(29-21)
    28-20-11-16-3-1-2-4-17(16
    )12-20/h1-6,13-14,20H,7-1
    2,15H2,(H,30,33)(H,27,28,
    29);
    XQEZVPRVJMIIGM-UHFFFAOYSA-N    		 c1c6c(ccc1C(CCN3Cc2cnc(nc2CC3)NC5Cc4cccc
    c4C5)=O)NC(=O)O6; c1ccc2c(c1)CC(C2)Nc3nc
    c4c(n3)CCN(C4)CCC(=O)c5ccc6c(c5)OC(=O)N6
    ; O=C1Nc2ccc(cc2O1)C(=O)CCN3CCc4nc(NC5Cc
    6ccccc6C5)ncc4C3    		 6-(3-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}propanoyl)-1,3-benzoxazol-2(3H)-one
    8596
    6ZO
    CHEMBL3186509
    ZINC000059263715    		 4 C22 H21 Cl2 N3 O5 InChI=1S/C22H21Cl2N3O5/c2
    3-16-9-14(10-17(24)12-16)
    13-31-22(30)27-7-5-26(6-8
    -27)4-3-19(28)15-1-2-18-2
    0(11-15)32-21(29)25-18/h1
    -2,9-12H,3-8,13H2,(H,25,2
    9);
    JMSUDQYHPSNBSN-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)CCN3CCN(CC3)C(=O)OCc4cc(c
    c(c4)Cl)Cl)OC(=O)N2; Clc1cc(Cl)cc(COC(=O
    )N2CCN(CC2)CCC(=O)c3ccc4NC(=O)Oc4c3)c1;
    C(c1cc(cc(c1)Cl)Cl)OC(N4CCN(CCC(c3cc2OC(
    =O)Nc2cc3)=O)CC4)=O    		 (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
    8597
    6ZP
    CHEMBL1214124
    DB08883
    ZINC000030691797    		 28 C23 H15 N3 O InChI=1S/C23H15N3O/c24-15
    -17-8-4-5-11-20(17)21-14-
    18(22-12-6-7-13-25-22)16-
    26(23(21)27)19-9-2-1-3-10
    -19/h1-14,16H;
    PRMWGUBFXWROHD-UHFFFAOYSA-N    		 c1ccc(cc1)N2C=C(C=C(C2=O)c3ccccc3C#N)c4c
    cccn4; O=C1N(C=C(C=C1c2ccccc2C#N)c3ccccn
    3)c4ccccc4; N#Cc1ccccc1C3=CC(c2ncccc2)=C
    N(C3=O)c4ccccc4    		 2-(6'-oxo-1'-phenyl[1',6'-dihydro[2,3'-bipyridine]]-5'-yl)benzonitrile
    8598
    6ZQ
    ZINC000147689143    		 4 C26 H26 Cl F N4 O InChI=1S/C26H26ClFN4O/c1-
    3-31(4-2)17-20-9-7-8-19(2
    9-20)13-15-25-30-23-14-12
    -18(28)16-21(23)26(33)32(
    25)24-11-6-5-10-22(24)27/
    h5-12,14,16H,3-4,13,15,17
    H2,1-2H3;
    GGOPIKDXRWZLMT-UHFFFAOYSA-N    		 CCN(CC)Cc1cccc(CCC2=Nc3ccc(F)cc3C(=O)N2c
    4ccccc4Cl)n1; Clc1ccccc1N3C(=O)c2cc(F)cc
    c2N=C3CCc4nc(ccc4)CN(CC)CC; CCN(CC)Cc1cc
    cc(n1)CCC2=Nc3ccc(cc3C(=O)N2c4ccccc4Cl)F    		 3-(2-chlorophenyl)-2-(2-{6-[(diethylamino)methyl]pyridin-2-yl}ethyl)-6-fluoroquinazolin-4(3H)-one
    8599
    6ZR
    CHEMBL4285231
    ZINC000066251499    		 2 C20 H23 N O6 InChI=1S/C20H23NO6/c1-11-
    18(12-6-7-15(24-2)14(22)8
    -12)21(20(11)23)13-9-16(2
    5-3)19(27-5)17(10-13)26-4
    /h6-11,18,22H,1-5H3/t11-,
    18-/m1/s1;
    KLFAJLHIJQPMNJ-ADLMAVQZSA-N    		 COc1ccc(cc1O)[C@H]2[C@@H](C)C(=O)N2c3cc(
    OC)c(OC)c(OC)c3; C[C@@H]1[C@@H](N(C1=O)c
    2cc(c(c(c2)OC)OC)OC)c3ccc(c(c3)O)OC; COc
    1ccc(cc1O)[CH]2[CH](C)C(=O)N2c3cc(OC)c(O
    C)c(OC)c3; CC1C(N(C1=O)c2cc(c(c(c2)OC)OC
    )OC)c3ccc(c(c3)O)OC    		 (3R,4R)-4-(4-methoxy-3-oxidanyl-phenyl)-3-methyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
    8600
    6ZS
    ZINC000000901761    		 0 C5 H11 N O2 InChI=1S/C5H11NO2/c1-3-5(
    2,6)4(7)8/h3,6H2,1-2H3,(H
    ,7,8)/t5-/m0/s1;
    GCHPUFAZSONQIV-YFKPBYRVSA-N    		 CC[C@](C)(N)C(O)=O; CCC(C)(C(=O)O)N; CC[
    C](C)(N)C(O)=O; CC[C@@](C)(C(=O)O)N    		 L-isovaline
    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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