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Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

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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 show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    10801 8RR 2 C21 H18 F3 N O3 S Se InChI=1S/C21H18F3NO3SSe/c
    1-12-9-16(7-8-17(12)28-10
    -19(26)27)29-11-18-13(2)2
    5-20(30-18)14-3-5-15(6-4-
    14)21(22,23)24/h3-9H,10-1
    1H2,1-2H3,(H,26,27);
    FLCJPWUNOIWRCO-UHFFFAOYSA-N    		 Cc1cc(SCc2[se]c(nc2C)c3ccc(cc3)C(F)(F)F)
    ccc1OCC(O)=O; Cc1cc(ccc1OCC(=O)O)SCc2c(n
    c([se]2)c3ccc(cc3)C(F)(F)F)C    		 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]methylsulfanyl]phenoxy]ethanoic acid
    10802 8RS
    ZINC000000030084    		 2 C12 H16 N2 O InChI=1S/C12H16N2O/c1-11(
    15)13-7-9-14(10-8-13)12-5
    -3-2-4-6-12/h2-6H,7-10H2,
    1H3;
    YFBOBXSXWBMZCY-UHFFFAOYSA-N    		 N1(C(C)=O)CCN(CC1)c2ccccc2; CC(=O)N1CCN(
    CC1)c2ccccc2    		 1-(4-phenylpiperazin-1-yl)ethan-1-one
    10803 8RT
    CHEMBL4103449    		 1 C22 H21 F3 N4 O3 InChI=1S/C22H21F3N4O3/c1-
    28-13-17(16-8-2-3-9-18(16
    )28)27-21(31)29-11-5-10-1
    9(29)20(30)26-14-6-4-7-15
    (12-14)32-22(23,24)25/h2-
    4,6-9,12-13,19H,5,10-11H2
    ,1H3,(H,26,30)(H,27,31)/t
    19-/m0/s1;
    IRTQBCRDCGFMII-IBGZPJMESA-N    		 Cn1cc(NC(=O)N2CCC[C@H]2C(=O)Nc3cccc(OC(F
    )(F)F)c3)c4ccccc14; Cn1cc(c2c1cccc2)NC(=
    O)N3CCC[C@H]3C(=O)Nc4cccc(c4)OC(F)(F)F;
    Cn1cc(c2c1cccc2)NC(=O)N3CCCC3C(=O)Nc4ccc
    c(c4)OC(F)(F)F; Cn1cc(NC(=O)N2CCC[CH]2C(
    =O)Nc3cccc(OC(F)(F)F)c3)c4ccccc14    		 (2~{S})-~{N}1-(1-methylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
    10804 8RU
    CHEMBL1276241
    ZINC000000002501    		 4 C8 H10 O2 InChI=1S/C8H10O2/c1-2-6-3
    -4-7(9)8(10)5-6/h3-5,9-10
    H,2H2,1H3;
    HFLGBNBLMBSXEM-UHFFFAOYSA-N    		 CCc1ccc(O)c(O)c1; CCc1ccc(c(c1)O)O 4-ethylbenzene-1,2-diol
    10805 8RV
    ZINC000020816470    		 4 C14 H20 N2 O InChI=1S/C14H20N2O/c1-12(
    17)15-14-7-9-16(10-8-14)1
    1-13-5-3-2-4-6-13/h2-6,14
    H,7-11H2,1H3,(H,15,17);
    PXKZVCOKJFOTQY-UHFFFAOYSA-N    		 N(C(C)=O)C1CCN(CC1)Cc2ccccc2; CC(=O)NC1C
    CN(CC1)Cc2ccccc2    		 N-(1-benzylpiperidin-4-yl)acetamide
    10806 8RW
    CHEMBL3908849    		 1 C22 H20 F3 N5 O4 InChI=1S/C22H20F3N5O4/c23
    -22(24,25)34-14-6-3-5-13(
    11-14)27-19(31)18-9-4-10-
    29(18)21(33)28-16-12-30(2
    0(26)32)17-8-2-1-7-15(16)
    17/h1-3,5-8,11-12,18H,4,9
    -10H2,(H2,26,32)(H,27,31)
    (H,28,33)/t18-/m0/s1;
    GPEWMCZCFCZAEI-SFHVURJKSA-N    		 c1ccc2c(c1)c(cn2C(=O)N)NC(=O)N3CCC[C@H]3
    C(=O)Nc4cccc(c4)OC(F)(F)F; NC(=O)n1cc(NC
    (=O)N2CCC[C@H]2C(=O)Nc3cccc(OC(F)(F)F)c3
    )c4ccccc14; NC(=O)n1cc(NC(=O)N2CCC[CH]2C
    (=O)Nc3cccc(OC(F)(F)F)c3)c4ccccc14; c1cc
    c2c(c1)c(cn2C(=O)N)NC(=O)N3CCCC3C(=O)Nc4
    cccc(c4)OC(F)(F)F    		 (2~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
    10807 8RX 1 C11 H17 N3 O S InChI=1S/C11H17N3OS/c1-2-
    3-4-6-13-10(15)9-5-7-14(8
    -9)11(12)16/h1,9H,3-8H2,(
    H2,12,16)(H,13,15)/t9-/m1
    /s1;
    FDJJUFUKBXRHKT-SECBINFHSA-N    		 C#CCCCNC(=O)C1CCN(C1)C(=N)S; SC(=N)N1CC[
    C@H](C1)C(=O)NCCCC#C; SC(=N)N1CC[CH](C1)
    C(=O)NCCCC#C; [H]/N=C(/N1CC[C@H](C1)C(=O
    )NCCCC#C)\S    		 (3~{R})-3-(pent-4-ynylcarbamoyl)pyrrolidine-1-carboximidothioic acid
    10808 8RY 2 C6 H7 N3 O InChI=1S/C6H7N3O/c1-7-6(1
    0)5-8-3-2-4-9-5/h2-4H,1H3
    ,(H,7,10);
    FJMKLLGSSGMGBM-UHFFFAOYSA-N    		 CNC(=O)c1ncccn1; N(C)C(c1ncccn1)=O N-methylpyrimidine-2-carboxamide
    10809 8RZ
    CHEMBL4065529
    ZINC000143985432    		 1 C23 H20 F3 N5 O4 InChI=1S/C23H20F3N5O4/c24
    -23(25,26)35-14-5-3-4-13(
    10-14)28-20(32)19-9-12-8-
    18(12)31(19)22(34)29-16-1
    1-30(21(27)33)17-7-2-1-6-
    15(16)17/h1-7,10-12,18-19
    H,8-9H2,(H2,27,33)(H,28,3
    2)(H,29,34)/t12-,18-,19+/
    m1/s1;
    VERSLSAMPJEQIQ-DPMMWBKBSA-N    		 c1ccc2c(c1)c(cn2C(=O)N)NC(=O)N3C4CC4CC3C
    (=O)Nc5cccc(c5)OC(F)(F)F; NC(=O)n1cc(NC(
    =O)N2[CH]3C[CH]3C[CH]2C(=O)Nc4cccc(OC(F)
    (F)F)c4)c5ccccc15; NC(=O)n1cc(NC(=O)N2[C
    @@H]3C[C@@H]3C[C@H]2C(=O)Nc4cccc(OC(F)(F
    )F)c4)c5ccccc15; c1ccc2c(c1)c(cn2C(=O)N)
    NC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc5cc
    cc(c5)OC(F)(F)F    		 (1~{R},3~{S},5~{R})-~{N}2-(1-aminocarbonylindol-3-yl)-~{N}3-[3-(trifluoromethyloxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
    10810 8S0
    CHEMBL3039333
    ZINC000001532566    		 7 C6 H10 O6 InChI=1S/C6H10O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    5,7-10H,1H2/t2-,3-,4+,5-/
    m0/s1;
    PHOQVHQSTUBQQK-KLVWXMOXSA-N    		 C([C@H]1[C@@H]([C@H]([C@@H](C(=O)O1)O)O)
    O)O; OC[CH]1OC(=O)[CH](O)[CH](O)[CH]1O;
    C(C1C(C(C(C(=O)O1)O)O)O)O; OC[C@@H]1OC(=
    O)[C@@H](O)[C@H](O)[C@H]1O    		 L-glucono-1,5-lactone;
    (3~{S},4~{R},5~{R},6~{S})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-one
    10811 8S1
    ZINC000012359349    		 1 C10 H7 Cl N4 InChI=1S/C10H7ClN4/c11-8-
    3-1-2-4-9(8)15-10(13)7(5-
    12)6-14-15/h1-4,6H,13H2;
    FAKNEJZRRRHJEU-UHFFFAOYSA-N    		 c1ccc(c(c1)n2c(c(cn2)C#N)N)Cl; Nc1n(ncc1
    C#N)c2ccccc2Cl; n1cc(c(N)n1c2ccccc2Cl)C#
    N    		 5-amino-1-(2-chlorophenyl)-1H-pyrazole-4-carbonitrile
    10812 8S2
    CHEMBL3673825
    ZINC000148384563    		 1 C22 H21 F3 N6 O4 InChI=1S/C22H21F3N6O4/c23
    -22(24,25)35-14-5-3-4-13(
    9-14)28-19(32)18-8-12(26)
    10-31(18)21(34)29-16-11-3
    0(20(27)33)17-7-2-1-6-15(
    16)17/h1-7,9,11-12,18H,8,
    10,26H2,(H2,27,33)(H,28,3
    2)(H,29,34)/t12-,18-/m0/s
    1;
    BOUWILWEXWTKKH-SGTLLEGYSA-N    		 N[C@H]1C[C@H](N(C1)C(=O)Nc2cn(C(N)=O)c3c
    cccc23)C(=O)Nc4cccc(OC(F)(F)F)c4; c1ccc2
    c(c1)c(cn2C(=O)N)NC(=O)N3CC(CC3C(=O)Nc4c
    ccc(c4)OC(F)(F)F)N; c1ccc2c(c1)c(cn2C(=O
    )N)NC(=O)N3C[C@H](C[C@H]3C(=O)Nc4cccc(c4
    )OC(F)(F)F)N; N[CH]1C[CH](N(C1)C(=O)Nc2c
    n(C(N)=O)c3ccccc23)C(=O)Nc4cccc(OC(F)(F)
    F)c4    		 (2~{S},4~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-4-azanyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
    10813 8S3
    CHEMBL4572939    		 1 C18 H14 Cl2 N2 O3 InChI=1S/C18H14Cl2N2O3/c1
    -9-16(10(2)25-22-9)11-7-1
    3(19)17(14(20)8-11)21-15-
    6-4-3-5-12(15)18(23)24/h3
    -8,21H,1-2H3,(H,23,24);
    VUXZATVQMFSUCM-UHFFFAOYSA-N    		 Cc1onc(C)c1c2cc(Cl)c(Nc3ccccc3C(O)=O)c(C
    l)c2; Cc1c(c(on1)C)c2cc(c(c(c2)Cl)Nc3ccc
    cc3C(=O)O)Cl    		 2-[[2,6-bis(chloranyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]amino]benzoic acid
    10814 8S4 1 C9 H10 N4 O InChI=1S/C9H10N4O/c1-14-9
    -4-2-8(3-5-9)6-13-7-10-11
    -12-13/h2-5,7H,6H2,1H3;
    ODJQFWLXWRQLSQ-UHFFFAOYSA-N    		 COc1ccc(cc1)Cn2cnnn2; n2(Cc1ccc(OC)cc1)c
    nnn2; COc1ccc(Cn2cnnn2)cc1    		 1-[(4-methoxyphenyl)methyl]-1H-tetrazole
    10815 8S5
    CHEMBL3668698
    ZINC000148345686    		 1 C22 H19 F4 N5 O4 InChI=1S/C22H19F4N5O4/c23
    -12-8-18(19(32)28-13-4-3-
    5-14(9-13)35-22(24,25)26)
    31(10-12)21(34)29-16-11-3
    0(20(27)33)17-7-2-1-6-15(
    16)17/h1-7,9,11-12,18H,8,
    10H2,(H2,27,33)(H,28,32)(
    H,29,34)/t12-,18+/m1/s1;
    PFNAXJGGZUYQGP-XIKOKIGWSA-N    		 NC(=O)n1cc(NC(=O)N2C[CH](F)C[CH]2C(=O)Nc
    3cccc(OC(F)(F)F)c3)c4ccccc14; c1ccc2c(c1
    )c(cn2C(=O)N)NC(=O)N3C[C@@H](C[C@H]3C(=O
    )Nc4cccc(c4)OC(F)(F)F)F; NC(=O)n1cc(NC(=
    O)N2C[C@H](F)C[C@H]2C(=O)Nc3cccc(OC(F)(F
    )F)c3)c4ccccc14; c1ccc2c(c1)c(cn2C(=O)N)
    NC(=O)N3CC(CC3C(=O)Nc4cccc(c4)OC(F)(F)F)
    F    		 (2~{S},4~{R})-~{N}1-(1-aminocarbonylindol-3-yl)-4-fluoranyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
    10816 8S6 1 C6 H9 N O5 InChI=1S/C6H9NO5/c1-3(2-4
    (8)9)7-5(10)6(11)12/h3H,2
    H2,1H3,(H,7,10)(H,8,9)(H,
    11,12)/t3-/m1/s1;
    ZQWAVKINQMTJSS-GSVOUGTGSA-N    		 CC(CC(=O)O)NC(=O)C(=O)O; C[C@H](CC(=O)O)
    NC(=O)C(=O)O; C[CH](CC(O)=O)NC(=O)C(O)=O
    ; C[C@H](CC(O)=O)NC(=O)C(O)=O; CC(NC(=O)
    C(=O)O)CC(=O)O    		 (3R)-3-(oxaloamino)butanoic acid
    10817 8S7 1 C8 H10 N2 O2 InChI=1S/C8H10N2O2/c1-5-4
    -7(12-10-5)9-8(11)6-2-3-6
    /h4,6H,2-3H2,1H3,(H,9,11);
    ICIVRYAXFYPMRV-UHFFFAOYSA-N    		 N(c1cc(C)no1)C(C2CC2)=O; Cc1cc(NC(=O)C2C
    C2)on1; Cc1cc(on1)NC(=O)C2CC2    		 N-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarboxamide
    10818 8S8 1 C34 H40 Cl N5 O7 InChI=1S/C34H40ClN5O7/c1-
    19-8-9-22-11-13-27(32(45)
    46)39(22)31(44)28(19)37-2
    9(42)26-12-10-23-14-16-34
    (33(47)40(23)26)15-5-17-3
    8(34)30(43)25(36-20(2)41)
    18-21-6-3-4-7-24(21)35/h3
    -4,6-9,14,16,19,22-23,25-
    28H,5,10-13,15,17-18H2,1-
    2H3,(H,36,41)(H,37,42)(H,
    45,46)/t19-,22+,23+,25+,2
    6+,27+,28+,34-/m1/s1;
    WKURYOLGXNZIGX-WKYFTVTDSA-N    		 C[C@@H]1C=C[C@H]2CC[C@H](N2C(=O)[C@H]1NC
    (=O)[C@@H]3CC[C@@H]4N3C(=O)[C@@]5(CCCN5C
    (=O)[C@H](Cc6ccccc6Cl)NC(=O)C)C=C4)C(=O)
    O; C[C@@H]1C=C[C@H]2CC[C@H](N2C(=O)[C@H]
    1NC(=O)[C@@H]3CC[C@H]4C=C[C@]5(CCCN5C(=O
    )[C@H](Cc6ccccc6Cl)NC(C)=O)C(=O)N34)C(O)
    =O; CC1C=CC2CCC(N2C(=O)C1NC(=O)C3CCC4N3C
    (=O)C5(CCCN5C(=O)C(Cc6ccccc6Cl)NC(=O)C)C
    =C4)C(=O)O; C[CH]1C=C[CH]2CC[CH](N2C(=O)
    [CH]1NC(=O)[CH]3CC[CH]4C=C[C]5(CCCN5C(=O
    )[CH](Cc6ccccc6Cl)NC(C)=O)C(=O)N34)C(O)=
    O    		 (3~{S},6~{S},7~{R},9~{a}~{R})-6-[[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonylamino]-7-methyl-5-oxidanylidene-1,2,3,6,7,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxylic acid
    10819 8S9
    CHEMBL4572648    		 1 C22 H13 Cl2 N O3 InChI=1S/C22H13Cl2NO3/c23
    -17-10-9-14(12-18(17)24)1
    9-20(13-5-2-1-3-6-13)28-2
    1(25-19)15-7-4-8-16(11-15
    )22(26)27/h1-12H,(H,26,27
    );
    PQUPXYCKNHJSHO-UHFFFAOYSA-N    		 c1ccc(cc1)c2c(nc(o2)c3cccc(c3)C(=O)O)c4c
    cc(c(c4)Cl)Cl; OC(=O)c1cccc(c1)c2oc(c3cc
    ccc3)c(n2)c4ccc(Cl)c(Cl)c4    		 3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]benzoic acid
    10820 8SA
    ZINC000062716557    		 1 C9 H10 N2 O S InChI=1S/C9H10N2OS/c1-7-5
    -9(11-12-7)10-6-8-3-2-4-1
    3-8/h2-5H,6H2,1H3,(H,10,1
    1);
    SXTOSOZKUQLFBT-UHFFFAOYSA-N    		 Cc1cc(no1)NCc2cccs2; Cc1onc(NCc2sccc2)c1
    ; N(c1noc(C)c1)Cc2cccs2    		 5-methyl-N-[(thiophen-2-yl)methyl]-1,2-oxazol-3-amine
    10821 8SB 3 C35 H40 Cl N5 O7 InChI=1S/C35H40ClN5O7/c1-
    19(42)37-26(18-22-4-2-3-5
    -25(22)36)31(43)38-16-14-
    20-6-8-23-10-12-27(40(23)
    33(45)29(20)38)32(44)39-1
    7-15-21-7-9-24-11-13-28(3
    5(47)48)41(24)34(46)30(21
    )39/h2-9,20-21,23-24,26-3
    0H,10-18H2,1H3,(H,37,42)(
    H,47,48)/t20-,21+,23-,24+
    ,26+,27-,28+,29-,30+/m1/s
    1;
    VTQUUKLGUPHTFW-IDZQPSAXSA-N    		 CC(=O)NC(Cc1ccccc1Cl)C(=O)N2CCC3C2C(=O)N
    4C(CCC4C(=O)N5CCC6C5C(=O)N7C(CCC7C(=O)O)
    C=C6)C=C3; CC(=O)N[C@@H](Cc1ccccc1Cl)C(=
    O)N2CC[C@@H]3[C@@H]2C(=O)N4[C@@H](CC[C@@
    H]4C(=O)N5CC[C@H]6[C@H]5C(=O)N7[C@H](CC[
    C@H]7C(=O)O)C=C6)C=C3; CC(=O)N[CH](Cc1cc
    ccc1Cl)C(=O)N2CC[CH]3C=C[CH]4CC[CH](N4C(
    =O)[CH]23)C(=O)N5CC[CH]6C=C[CH]7CC[CH](N
    7C(=O)[CH]56)C(O)=O; CC(=O)N[C@@H](Cc1cc
    ccc1Cl)C(=O)N2CC[C@H]3C=C[C@@H]4CC[C@@H]
    (N4C(=O)[C@H]23)C(=O)N5CC[C@@H]6C=C[C@H]
    7CC[C@H](N7C(=O)[C@@H]56)C(O)=O    		 (3~{S},7~{R},10~{R},13~{S})-4-[[(3~{R},7~{S},10~{S},13~{R})-4-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-en-13-yl]carbonyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
    10822 8SC 1 C20 H23 F N10 O10 P2 InChI=1S/C20H23FN10O10P2/
    c21-11-15-10(39-20(11)31-
    7-29-13-17(23)25-5-27-19(
    13)31)3-38-42(32,33)40-14
    -8(1-36-9(14)2-37-43(34,3
    5)41-15)30-6-28-12-16(22)
    24-4-26-18(12)30/h4-11,14
    -15,20H,1-3H2,(H,32,33)(H
    ,34,35)(H2,22,24,26)(H2,2
    3,25,27)/t8-,9-,10-,11-,1
    4+,15-,20-/m1/s1;
    AGXHTOKVTXUJHH-HZQZQDQHSA-N    		 c1nc(c2c(n1)n(cn2)[C@@H]3CO[C@H]4[C@H]3O
    P(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6c
    nc7c6ncnc7N)F)OP(=O)(OC4)O)O)N; Nc1ncnc2
    n(cnc12)[CH]3CO[CH]4CO[P](O)(=O)O[CH]5[C
    H](F)[CH](O[CH]5CO[P](O)(=O)O[CH]34)n6cn
    c7c(N)ncnc67; Nc1ncnc2n(cnc12)[C@@H]3CO[
    C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](F)[C@@H]
    (O[C@@H]5CO[P](O)(=O)O[C@@H]34)n6cnc7c(N
    )ncnc67; c1nc(c2c(n1)n(cn2)C3COC4C3OP(=O
    )(OCC5C(C(C(O5)n6cnc7c6ncnc7N)F)OP(=O)(O
    C4)O)O)N    		 3'3'-c-(2'F,2'dA-isonucA)MP;
    9-[(1R,6R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-9-yl]purin-6-amine
    10823 8SD
    CHEMBL3093623
    ZINC000098176419    		 1 C8 H7 N O2 InChI=1S/C8H7NO2/c10-6-1-
    2-7-5(3-6)4-8(11)9-7/h1-3
    ,10H,4H2,(H,9,11);
    ZGTUSQAQXWSMDW-UHFFFAOYSA-N    		 c1cc2c(cc1O)CC(=O)N2; N1C(Cc2cc(ccc12)O)
    =O; Oc1ccc2NC(=O)Cc2c1    		 5-hydroxy-1,3-dihydro-2H-indol-2-one
    10824 8SE 6 C35 H40 Cl N5 O7 InChI=1S/C35H40ClN5O7/c1-
    19(42)37-26(18-22-4-2-3-5
    -25(22)36)31(43)38-16-14-
    20-6-8-23-10-12-27(40(23)
    33(45)29(20)38)32(44)39-1
    7-15-21-7-9-24-11-13-28(3
    5(47)48)41(24)34(46)30(21
    )39/h2-9,20-21,23-24,26-3
    0H,10-18H2,1H3,(H,37,42)(
    H,47,48)/t20-,21-,23-,24-
    ,26-,27-,28-,29-,30-/m0/s
    1;
    VTQUUKLGUPHTFW-DSSIVCCYSA-N    		 CC(=O)NC(Cc1ccccc1Cl)C(=O)N2CCC3C2C(=O)N
    4C(CCC4C(=O)N5CCC6C5C(=O)N7C(CCC7C(=O)O)
    C=C6)C=C3; CC(=O)N[C@@H](Cc1ccccc1Cl)C(=
    O)N2CC[C@H]3[C@H]2C(=O)N4[C@H](CC[C@H]4C
    (=O)N5CC[C@H]6[C@H]5C(=O)N7[C@H](CC[C@H]
    7C(=O)O)C=C6)C=C3; CC(=O)N[CH](Cc1ccccc1
    Cl)C(=O)N2CC[CH]3C=C[CH]4CC[CH](N4C(=O)[
    CH]23)C(=O)N5CC[CH]6C=C[CH]7CC[CH](N7C(=
    O)[CH]56)C(O)=O; CC(=O)N[C@@H](Cc1ccccc1
    Cl)C(=O)N2CC[C@@H]3C=C[C@H]4CC[C@H](N4C(
    =O)[C@@H]23)C(=O)N5CC[C@@H]6C=C[C@H]7CC[
    C@H](N7C(=O)[C@@H]56)C(O)=O    		 (3~{S},7~{R},10~{R},13~{S})-4-[[(3~{S},7~{R},10~{R},13~{S})-4-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-en-13-yl]carbonyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
    10825 8SF
    CHEMBL4574783
    ZINC000000242223    		 1 C10 H12 N4 S InChI=1S/C10H12N4S/c1-8(2
    )15-10-11-12-13-14(10)9-6
    -4-3-5-7-9/h3-8H,1-2H3;
    SRXNAOIEUJQDHS-UHFFFAOYSA-N    		 CC(C)Sc1nnnn1c2ccccc2 1-phenyl-5-propan-2-ylsulfanyl-1,2,3,4-tetrazole
    10826 8SG 1 C9 H8 N2 O3 InChI=1S/C9H8N2O3/c1-6-5-
    8(14-11-6)10-9(12)7-3-2-4
    -13-7/h2-5H,1H3,(H,10,12);
    DXEANZHOQJCTFV-UHFFFAOYSA-N    		 Cc1cc(on1)NC(=O)c2ccco2; Cc1cc(NC(=O)c2o
    ccc2)on1; N(C(=O)c1ccco1)c2cc(C)no2    		 N-(3-methyl-1,2-oxazol-5-yl)furan-2-carboxamide
    10827 8SH 2 C15 H25 O3 P S InChI=1S/C15H25O3PS/c1-3-
    17-19(16,18-4-2)15(13-20)
    12-8-11-14-9-6-5-7-10-14/
    h5-7,9-10,15,20H,3-4,8,11
    -13H2,1-2H3/t15-/m1/s1;
    RHKOOINEHDMYOQ-OAHLLOKOSA-N    		 CCOP(=O)(C(CCCc1ccccc1)CS)OCC; CCOP(=O)(
    [C@H](CCCc1ccccc1)CS)OCC; CCO[P](=O)(OCC
    )[CH](CS)CCCc1ccccc1; CCO[P](=O)(OCC)[C@
    @H](CS)CCCc1ccccc1    		 (2~{R})-2-diethoxyphosphoryl-5-phenyl-pentane-1-thiol
    10828 8SJ
    CHEMBL1229107
    ZINC000004014085    		 1 C8 H9 N3 O2 S InChI=1S/C8H9N3O2S/c9-8(1
    0)14-5-6-1-3-7(4-2-6)11(1
    2)13/h1-4H,5H2,(H3,9,10);
    YNTWTDHRYRBPOL-UHFFFAOYSA-N    		 c1cc(ccc1CSC(=N)N)[N+](=O)[O-]; NC(=N)SC
    c1ccc(cc1)[N+]([O-])=O; [N+]([O-])(=O)c1
    ccc(cc1)CSC(=[N@H])N; [H]/N=C(\N)/SCc1cc
    c(cc1)[N+](=O)[O-]    		 (4-nitrophenyl)methyl carbamimidothioate
    10829 8SK
    CHEMBL8020
    ZINC000002558837    		 4 C20 H12 O InChI=1S/C20H12O/c21-18-1
    0-7-12-5-8-16-15-4-2-1-3-
    13(15)11-14-6-9-17(18)19(
    12)20(14)16/h1-11,21H;
    SPUUWWRWIAEPDB-UHFFFAOYSA-N    		 c1ccc2c(c1)cc3ccc4c(ccc5c4c3c2cc5)O; Oc1
    ccc2ccc3c4ccccc4cc5ccc1c2c35    		 benzo[a]pyren-3-ol
    10830 8SL
    CHEMBL4483589    		 1 C21 H25 N3 O S InChI=1S/C21H25N3OS/c1-16
    (2)13-20-22-23-21(24(20)1
    4-17-7-5-4-6-8-17)26-15-1
    8-9-11-19(25-3)12-10-18/h
    4-12,16H,13-15H2,1-3H3;
    WYMPXNJKMFASMX-UHFFFAOYSA-N    		 CC(C)Cc1nnc(n1Cc2ccccc2)SCc3ccc(cc3)OC;
    COc1ccc(CSc2nnc(CC(C)C)n2Cc3ccccc3)cc1    		 3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-4-(phenylmethyl)-1,2,4-triazole
    10831 8SM 0 C13 H12 N4 InChI=1S/C13H12N4/c1-16-1
    0-11(12-6-2-3-7-14-12)13(
    15-16)17-8-4-5-9-17/h2-10
    H,1H3;
    XCHUIBSCRPPPPA-UHFFFAOYSA-N    		 Cn1cc(c(n1)n2cccc2)c3ccccn3; n2(cc(c1ccc
    cn1)c(n2)n3cccc3)C; Cn1cc(c2ccccn2)c(n1)
    n3cccc3    		 2-[1-methyl-3-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]pyridine
    10832 8SN 0 C13 H18 N2 O3 InChI=1S/C13H18N2O3/c1-7-
    6-10(13(17)18)15-9(7)3-2-
    8-4-5-14-11(8)12(15)16/h2
    -3,7-11,14H,4-6H2,1H3,(H,
    17,18)/t7-,8+,9+,10+,11+/
    m1/s1;
    PMVIXGKHVFHPBB-NMUGVGKYSA-N    		 CC1CC(N2C1C=CC3CCNC3C2=O)C(=O)O; C[C@@H]
    1C[C@H](N2[C@H]1C=C[C@H]3CCN[C@@H]3C2=O)
    C(O)=O; C[C@@H]1C[C@H](N2[C@H]1C=C[C@H]3
    CCN[C@@H]3C2=O)C(=O)O; C[CH]1C[CH](N2[CH
    ]1C=C[CH]3CCN[CH]3C2=O)C(O)=O    		 (3~{S},7~{R},10~{R},11~{R},13~{S})-11-methyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
    10833 8SO
    CHEMBL1277001
    DB12717
    ZINC000000593414    		 6 C21 H30 N2 O4 S2 InChI=1S/C21H30N2O4S2/c1-
    16(2)29(26,27)23-15-17(3)
    19-9-11-21(12-10-19)20-7-
    5-18(6-8-20)13-14-22-28(4
    ,24)25/h5-12,16-17,22-23H
    ,13-15H2,1-4H3/t17-/m0/s1;
    ULRDYYKSPCRXAJ-KRWDZBQOSA-N    		 C[C@@H](CNS(=O)(=O)C(C)C)c1ccc(cc1)c2ccc
    (cc2)CCNS(=O)(=O)C; CC(C)S(=O)(=O)NCC(C)
    c1ccc(cc1)c2ccc(cc2)CCNS(=O)(=O)C; CC(C)
    [S](=O)(=O)NC[CH](C)c1ccc(cc1)c2ccc(CCN[
    S](C)(=O)=O)cc2; CC(C)[S](=O)(=O)NC[C@H]
    (C)c1ccc(cc1)c2ccc(CCN[S](C)(=O)=O)cc2    		 N-[(2R)-2-[4-[4-[2-(methylsulfonylamino)ethyl]phenyl]phenyl]propyl]propane-2-sulfonamide
    10834 8SP 31 C22 H42 N O10 P InChI=1S/C22H42NO10P/c1-3
    -5-7-9-11-13-20(24)30-15-
    18(33-21(25)14-12-10-8-6-
    4-2)16-31-34(28,29)32-17-
    19(23)22(26)27/h18-19H,3-
    17,23H2,1-2H3,(H,26,27)(H
    ,28,29)/t18-,19+/m1/s1;
    TWOCGGYLNFTSJO-MOPGFXCFSA-N    		 CCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)
    C(O)=O)OC(=O)CCCCCCC; CCCCCCCC(=O)OCC(CO
    P(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCC; CCCC
    CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)
    O)N)OC(=O)CCCCCCC; CCCCCCCC(=O)OC[C@H](C
    O[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCC
    C; O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)
    CCCCCCC)CCCCCCC    		 O-[(R)-{[(2R)-2,3-bis(octanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine
    10835 8SQ 2 C13 H13 N O2 InChI=1S/C13H13NO2/c15-13
    (14-16)9-8-11-6-3-5-10-4-
    1-2-7-12(10)11/h1-7,16H,8
    -9H2,(H,14,15);
    ISLPNEHHRRPVDH-UHFFFAOYSA-N    		 ONC(=O)CCc1cccc2ccccc12; c1ccc2c(c1)cccc
    2CCC(=O)NO    		 3-naphthalen-1-yl-~{N}-oxidanyl-propanamide
    10836 8SR 6 C16 H17 F3 N4 O2 S InChI=1S/C16H17F3N4O2S/c1
    -8-6-11(16(17,18)19)22-23
    (8)7-12(24)21-15-13(14(20
    )25)9-4-2-3-5-10(9)26-15/
    h6H,2-5,7H2,1H3,(H2,20,25
    )(H,21,24);
    PHLXSNIEQIKENK-UHFFFAOYSA-N    		 Cc1cc(nn1CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)
    C(F)(F)F; Cc1cc(nn1CC(=O)Nc2sc3CCCCc3c2C
    (N)=O)C(F)(F)F    		 2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
    10837 8SS
    ZINC000012404919    		 1 C9 H8 Br N3 InChI=1S/C9H8BrN3/c10-7-3
    -1-6(2-4-7)8-5-12-13-9(8)
    11/h1-5H,(H3,11,12,13);
    ABKUXQSVMWMABM-UHFFFAOYSA-N    		 n2cc(c1ccc(cc1)Br)c(N)n2; Nc1n[nH]cc1c2c
    cc(Br)cc2; c1cc(ccc1c2c[nH]nc2N)Br    		 4-(4-bromophenyl)-1H-pyrazol-3-amine
    10838 8ST
    CHEMBL101683
    DB07288
    ZINC000000008732    		 1 C19 H16 Cl N3 O InChI=1S/C19H16ClN3O/c20-
    15-5-7-16(8-6-15)23-19(24
    )17-3-1-2-4-18(17)22-13-1
    4-9-11-21-12-10-14/h1-12,
    22H,13H2,(H,23,24);
    GGPZCOONYBPZEW-UHFFFAOYSA-N    		 Clc1ccc(cc1)NC(=O)c3c(NCc2ccncc2)cccc3;
    c1ccc(c(c1)C(=O)Nc2ccc(cc2)Cl)NCc3ccncc3
    ; Clc1ccc(NC(=O)c2ccccc2NCc3ccncc3)cc1    		 N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide
    10839 8SU
    CHEMBL1084643
    ZINC000004521813    		 4 C20 H30 O4 InChI=1S/C20H30O4/c1-2-3-
    6-9-17(21)14-12-16-13-15-
    19(22)18(16)10-7-4-5-8-11
    -20(23)24/h4,7,12-18,21H,
    2-3,5-6,8-11H2,1H3,(H,23,
    24)/b7-4-,14-12+/t16-,17-
    ,18+/m0/s1;
    MYHXHCUNDDAEOZ-FOSBLDSVSA-N    		 CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1C
    \C=C/CCCC(O)=O; CCCCC[C@@H](/C=C/[C@H]1C
    =CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O; CCCCC[C
    H](O)C=C[CH]1C=CC(=O)[CH]1CC=CCCCC(O)=O;
    CCCCCC(C=CC1C=CC(=O)C1CC=CCCCC(=O)O)O    		 (~{Z})-7-[(1~{R},5~{S})-2-oxidanylidene-5-[(~{E},3~{S})-3-oxidanyloct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid;
    PROSTAGLANDIN A2 (PGA2)
    10840 8SV
    ZINC000003904426    		 2 C10 H12 N4 O3 InChI=1S/C10H12N4O3/c1-11
    -6-4-8-9(5-7(6)14(16)17)1
    3(3)10(15)12(8)2/h4-5,11H
    ,1-3H3;
    VKEVNWDJJFOSCD-UHFFFAOYSA-N    		 CNc1cc2c(cc1[N+](=O)[O-])N(C(=O)N2C)C; N
    (c2c(cc1N(C(=O)N(c1c2)C)C)[N+]([O-])=O)C
    ; CNc1cc2N(C)C(=O)N(C)c2cc1[N+]([O-])=O    		 1,3-dimethyl-5-(methylamino)-6-nitro-1,3-dihydro-2H-benzimidazol-2-one
    10841 8SW 5 C32 H32 N6 O12 InChI=1S/C32H32N6O12/c1-2
    -12-33-31(49)20(38-30(48)
    18-8-5-11-23(41)27(18)45)
    14-35-32(50)19(37-29(47)1
    7-7-4-10-22(40)26(17)44)1
    3-34-24(42)15-36-28(46)16
    -6-3-9-21(39)25(16)43/h1,
    3-11,19-20,39-41,43-45H,1
    2-15H2,(H,33,49)(H,34,42)
    (H,35,50)(H,36,46)(H,37,4
    7)(H,38,48)/t19-,20-/m0/s
    1;
    XJMZSRWAQFOMTB-PMACEKPBSA-N    		 C#CCNC(=O)[C@H](CNC(=O)[C@H](CNC(=O)CNC(
    =O)c1cccc(c1O)O)NC(=O)c2cccc(c2O)O)NC(=O
    )c3cccc(c3O)O; Oc1cccc(C(=O)NCC(=O)NC[CH
    ](NC(=O)c2cccc(O)c2O)C(=O)NC[CH](NC(=O)c
    3cccc(O)c3O)C(=O)NCC#C)c1O; C#CCNC(=O)C(
    CNC(=O)C(CNC(=O)CNC(=O)c1cccc(c1O)O)NC(=
    O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O; Oc1cc
    cc(C(=O)NCC(=O)NC[C@H](NC(=O)c2cccc(O)c2
    O)C(=O)NC[C@H](NC(=O)c3cccc(O)c3O)C(=O)N
    CC#C)c1O
    10842 8SX 3 C26 H36 O7 InChI=1S/C26H36O7/c1-14-2
    3(5)13-16-22(4)11-10-17(2
    7)33-21(2,3)15(22)9-12-24
    (16,6)26(14,20(30)32-8)19
    (29)25(7,31)18(23)28/h15-
    16,31H,1,9-13H2,2-8H3/t15
    -,16+,22-,23-,24+,25+,26+
    /m1/s1;
    XBLDTXYFLHSWHN-RFMSQVAGSA-N    		 CC1(C2CCC3(C(C2(CCC(=O)O1)C)CC4(C(=C)C3(
    C(=O)C(C4=O)(C)O)C(=O)OC)C)C)C; COC(=O)[
    C]12C(=C)[C](C)(C[CH]3[C]4(C)CCC(=O)OC(C
    )(C)[CH]4CC[C]13C)C(=O)[C](C)(O)C2=O; C[
    C@@]12CCC(=O)OC([C@H]1CC[C@]3([C@H]2C[C@
    @]4(C(=C)[C@]3(C(=O)[C@@](C4=O)(C)O)C(=O
    )OC)C)C)(C)C; COC(=O)[C@@]12C(=C)[C@@](C
    )(C[C@H]3[C@]4(C)CCC(=O)OC(C)(C)[C@H]4CC
    [C@]13C)C(=O)[C@](C)(O)C2=O    		 preaustinoid A1
    10843 8SY
    ZINC000034936214    		 3 C10 H12 N2 O InChI=1S/C10H12N2O/c1-12-
    9-4-3-8(11)6-7(9)2-5-10(1
    2)13/h3-4,6H,2,5,11H2,1H3;
    ULWJTPAOSJSHFG-UHFFFAOYSA-N    		 CN1c2ccc(cc2CCC1=O)N; CN1C(=O)CCc2cc(N)c
    cc12; N1(C(CCc2cc(ccc12)N)=O)C    		 6-amino-1-methyl-3,4-dihydroquinolin-2(1H)-one
    10844 8SZ
    CHEMBL218019
    ZINC000005113179    		 4 C6 H15 N3 O2 InChI=1S/C6H15N3O2/c7-4-2
    -1-3-5(8)6(10)9-11/h5,11H
    ,1-4,7-8H2,(H,9,10)/t5-/m
    0/s1;
    NZWPVDFOIUKVSJ-YFKPBYRVSA-N    		 C(CCN)CC(C(=O)NO)N; C(CCN)C[C@@H](C(=O)N
    O)N; NCCCC[CH](N)C(=O)NO; NCCCC[C@H](N)C
    (=O)NO    		 (2~{S})-2,6-bis(azanyl)-~{N}-oxidanyl-hexanamide
    10845 8T0
    CHEMBL4519119    		 2 C26 H34 O7 InChI=1S/C26H34O7/c1-14-2
    3(5)13-16-22(4)11-10-17(2
    7)33-21(2,3)15(22)9-12-24
    (16,6)26(14,20(30)32-8)19
    (29)25(7,31)18(23)28/h10-
    11,15-16,31H,1,9,12-13H2,
    2-8H3/t15-,16+,22-,23-,24
    +,25+,26+/m1/s1;
    SGTJQTPUMKGFFZ-RFMSQVAGSA-N    		 C[C@]12CC[C@H]3[C@]([C@@H]1C[C@@]4(C(=C)
    [C@]2(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)(C=
    CC(=O)OC3(C)C)C; COC(=O)[C@@]12C(=C)[C@@
    ](C)(C[C@@H]3[C@]1(C)CC[C@@H]4C(C)(C)OC(
    =O)C=C[C@@]34C)C(=O)[C@](C)(O)C2=O; COC(
    =O)[C]12C(=C)[C](C)(C[CH]3[C]1(C)CC[CH]4
    C(C)(C)OC(=O)C=C[C]34C)C(=O)[C](C)(O)C2=
    O; CC1(C2CCC3(C(C2(C=CC(=O)O1)C)CC4(C(=C
    )C3(C(=O)C(C4=O)(C)O)C(=O)OC)C)C)C    		 preaustinoid A2
    10846 8T1
    CHEMBL4095549
    ZINC000036404380    		 4 C10 H10 N2 O InChI=1S/C10H10N2O/c1-12-
    9-4-3-8(11)6-7(9)2-5-10(1
    2)13/h2-6H,11H2,1H3;
    WGTBBJJGFRSXDZ-UHFFFAOYSA-N    		 CN1C(=O)C=Cc2cc(N)ccc12; CN1c2ccc(cc2C=C
    C1=O)N; N1(C)C(=O)C=Cc2c1ccc(c2)N    		 6-amino-1-methylquinolin-2(1H)-one
    10847 8T2
    ZINC000085597868    		 1 C31 H36 N4 O10 InChI=1S/C31H36N4O10/c36-
    22-12-5-8-18(25(22)39)28(
    42)32-15-2-1-11-21(35-30(
    44)20-10-7-14-24(38)27(20
    )41)31(45)34-17-4-3-16-33
    -29(43)19-9-6-13-23(37)26
    (19)40/h5-10,12-14,21,36-
    41H,1-4,11,15-17H2,(H,32,
    42)(H,33,43)(H,34,45)(H,3
    5,44)/t21-/m0/s1;
    FRTUVWLJPRMTFC-NRFANRHFSA-N    		 c1cc(c(c(c1)O)O)C(=O)NCCCC[C@@H](C(=O)NC
    CCCNC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O
    ; c1cc(c(c(c1)O)O)C(=O)NCCCCC(C(=O)NCCCC
    NC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O; O
    c1cccc(C(=O)NCCCCNC(=O)[CH](CCCCNC(=O)c2
    cccc(O)c2O)NC(=O)c3cccc(O)c3O)c1O; Oc1cc
    cc(C(=O)NCCCCNC(=O)[C@H](CCCCNC(=O)c2ccc
    c(O)c2O)NC(=O)c3cccc(O)c3O)c1O    		 ~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-[4-[[2,3-bis(oxidanyl)phenyl]carbonylamino]butylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide
    10848 8T3
    CHEMBL2403773
    ZINC000095920554    		 1 C19 H18 Cl F N4 O InChI=1S/C19H18ClFN4O/c1-
    19(8-10-6-13(10)17(22)25-
    19)14-7-12(3-4-15(14)21)2
    4-18(26)16-5-2-11(20)9-23
    -16/h2-5,7,9-10,13H,6,8H2
    ,1H3,(H2,22,25)(H,24,26)/
    t10-,13-,19-/m0/s1;
    MELPDVINWCDKRF-JXBWDGJFSA-N    		 C[C@]1(C[C@@H]2C[C@@H]2C(=N1)N)c3cc(ccc3
    F)NC(=O)c4ccc(cn4)Cl; C[C]1(C[CH]2C[CH]2
    C(=N1)N)c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F; C
    lc1ccc(nc1)C(=O)Nc2cc(c(F)cc2)C4(N=C(N)C
    3CC3C4)C; C[C@]1(C[C@@H]2C[C@@H]2C(=N1)N
    )c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F; CC1(CC2C
    C2C(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)Cl    		 N-[3-[(1S,3S,6S)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carbox amide;
    N-[3-[(1S,3S,6S)-5-amino-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
    10849 8T4 1 C14 H13 N3 InChI=1S/C14H13N3/c1-16-1
    4(17-9-5-6-10-17)13(11-15
    -16)12-7-3-2-4-8-12/h2-11
    H,1H3;
    LIJCBBWNYLIMMZ-UHFFFAOYSA-N    		 Cn1ncc(c2ccccc2)c1n3cccc3; Cn1c(c(cn1)c2
    ccccc2)n3cccc3; Cn3c(n1cccc1)c(c2ccccc2)
    cn3    		 1-methyl-4-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole
    10850 8T5 2 C36 H42 Cl N5 O7 InChI=1S/C36H42ClN5O7/c1-
    21(43)38-27(20-23-6-2-3-8
    -26(23)37)31(44)40-19-5-1
    6-36(40)17-15-25-11-13-28
    (42(25)35(36)49)32(45)39-
    18-4-7-22-9-10-24-12-14-2
    9(34(47)48)41(24)33(46)30
    (22)39/h2-3,6,8-10,15,17,
    22,24-25,27-30H,4-5,7,11-
    14,16,18-20H2,1H3,(H,38,4
    3)(H,47,48)/t22-,24+,25+,
    27+,28+,29+,30+,36-/m1/s1;
    AUFUXWKTWJYSIS-IRUNZWHTSA-N    		 CC(=O)NC(Cc1ccccc1Cl)C(=O)N2CCCC23C=CC4C
    CC(N4C3=O)C(=O)N5CCCC6C5C(=O)N7C(CCC7C(=
    O)O)C=C6; CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O
    )N2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=
    O)N5CCC[C@@H]6C=C[C@H]7CC[C@H](N7C(=O)[C
    @@H]56)C(O)=O; CC(=O)N[CH](Cc1ccccc1Cl)C
    (=O)N2CCC[C]23C=C[CH]4CC[CH](N4C3=O)C(=O
    )N5CCC[CH]6C=C[CH]7CC[CH](N7C(=O)[CH]56)
    C(O)=O; CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N
    2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)
    N5CCC[C@H]6[C@H]5C(=O)N7[C@H](CC[C@H]7C(
    =O)O)C=C6    		 (1~{S},4~{S},7~{R},10~{R})-14-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-3,14-diazatricyclo[8.4.0.0^{3,7}]tetradec-8-ene-4-carboxylic acid
    10851 8T6 1 C23 H32 N4 O4 InChI=1S/C23H32N4O4/c1-23
    (2,3)12-19(22(31)25-16(13
    -28)10-15-8-9-24-20(15)29
    )27-21(30)18-11-14-6-4-5-
    7-17(14)26-18/h4-7,11,15-
    16,19,26,28H,8-10,12-13H2
    ,1-3H3,(H,24,29)(H,25,31)
    (H,27,30)/t15-,16-,19-/m0
    /s1;
    NTWWMUUWHMIXJV-BXWFABGCSA-N    		 CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)c
    2cc3ccccc3[nH]2; CC(C)(C)C[C@H](NC(=O)c1
    [nH]c2ccccc2c1)C(=O)N[C@H](CO)C[C@@H]3CC
    NC3=O; CC(C)(C)CC(NC(=O)c1cc2ccccc2[NH]1
    )C(=O)NC(CC1CCNC1=O)CO; CC(C)(C)C[CH](NC
    (=O)c1[nH]c2ccccc2c1)C(=O)N[CH](CO)C[CH]
    3CCNC3=O; CC(C)(C)C[C@@H](C(=O)N[C@@H](C
    [C@@H]1CCNC1=O)CO)NC(=O)c2cc3ccccc3[nH]2    		 N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
    10852 8T7
    CHEMBL1401176
    ZINC000000110577    		 2 C11 H10 F3 N3 InChI=1S/C11H10F3N3/c1-17
    -10(15)8(7-5-3-2-4-6-7)9(
    16-17)11(12,13)14/h2-6H,1
    5H2,1H3;
    KCCKFLAAEZFOPE-UHFFFAOYSA-N    		 Cn1nc(c(c1N)c2ccccc2)C(F)(F)F; n2(C)nc(C
    (F)(F)F)c(c1ccccc1)c2N; Cn1c(c(c(n1)C(F)
    (F)F)c2ccccc2)N    		 1-methyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-amine
    10853 8T8 1 C20 H18 Br F3 N2 O InChI=1S/C20H18BrF3N2O/c2
    1-13-6-4-12(5-7-13)11-25-
    17-3-1-2-16-15-9-8-14(27-
    20(22,23)24)10-18(15)26-1
    9(16)17/h4-10,17,25-26H,1
    -3,11H2/t17-/m0/s1;
    YDUCOWUNUQZJIA-KRWDZBQOSA-N    		 FC(F)(F)Oc1ccc2c([nH]c3[CH](CCCc23)NCc4c
    cc(Br)cc4)c1; c1cc(ccc1CNC2CCCc3c2[nH]c4
    c3ccc(c4)OC(F)(F)F)Br; c1cc(ccc1CN[C@H]2
    CCCc3c2[nH]c4c3ccc(c4)OC(F)(F)F)Br; FC(F
    )(F)Oc1ccc2c([nH]c3[C@H](CCCc23)NCc4ccc(
    Br)cc4)c1    		 (1~{S})-~{N}-[(4-bromophenyl)methyl]-7-(trifluoromethyloxy)-2,3,4,9-tetrahydro-1~{H}-carbazol-1-amine
    10854 8T9 3 C26 H32 O7 InChI=1S/C26H32O7/c1-14-1
    6-13-22(5)15(2)26(20(30)3
    2-8,19(29)24(7,31)18(22)2
    8)23(16,6)11-12-25(14)10-
    9-17(27)33-21(25,3)4/h9-1
    0,31H,2,11-13H2,1,3-8H3/t
    22-,23+,24+,25+,26+/m1/s1;
    HYHJAMQARBFCBV-RXBPMRIASA-N    		 CC1=C2CC3(C(=C)C(C2(CCC14C=CC(=O)OC4(C)C
    )C)(C(=O)C(C3=O)(C)O)C(=O)OC)C; COC(=O)[
    C]12C(=C)[C](C)(CC3=C(C)[C]4(CC[C]13C)C=
    CC(=O)OC4(C)C)C(=O)[C](C)(O)C2=O; COC(=O
    )[C@@]12C(=C)[C@@](C)(CC3=C(C)[C@@]4(CC[
    C@]13C)C=CC(=O)OC4(C)C)C(=O)[C@](C)(O)C2
    =O; CC1=C2C[C@@]3(C(=C)[C@]([C@]2(CC[C@@
    ]14C=CC(=O)OC4(C)C)C)(C(=O)[C@@](C3=O)(C
    )O)C(=O)OC)C    		 preaustinoid A3
    10855 8TA 1 C12 H10 N4 InChI=1S/C12H10N4/c1-2-6-
    13-11(5-1)10-9-14-15-12(1
    0)16-7-3-4-8-16/h1-9H,(H,
    14,15);
    XNKBJFZFSNFFOK-UHFFFAOYSA-N    		 [nH]1ncc(c1n2cccc2)c3ccccn3; c1ccnc(c1)c
    2cn[nH]c2n3cccc3; n1ccccc1c2cnnc2n3cccc3    		 2-[5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]pyridine
    10856 8TB 5 C36 H42 Cl N5 O7 InChI=1S/C36H42ClN5O7/c1-
    20-18-29(34(47)48)42-27(2
    0)10-8-22-13-17-39(30(22)
    33(42)46)32(45)28-11-9-24
    -12-15-36(35(49)41(24)28)
    14-5-16-40(36)31(44)26(38
    -21(2)43)19-23-6-3-4-7-25
    (23)37/h3-4,6-8,10,12,15,
    20,22,24,26-30H,5,9,11,13
    -14,16-19H2,1-2H3,(H,38,4
    3)(H,47,48)/t20-,22+,24+,
    26+,27+,28+,29+,30+,36-/m
    1/s1;
    FZILKQWAXMUHKU-PKMCVEQOSA-N    		 CC1CC(N2C1C=CC3CCN(C3C2=O)C(=O)C4CCC5N4C
    (=O)C6(CCCN6C(=O)C(Cc7ccccc7Cl)NC(=O)C)C
    =C5)C(=O)O; C[CH]1C[CH](N2[CH]1C=C[CH]3C
    CN([CH]3C2=O)C(=O)[CH]4CC[CH]5C=C[C]6(CC
    CN6C(=O)[CH](Cc7ccccc7Cl)NC(C)=O)C(=O)N4
    5)C(O)=O; C[C@@H]1C[C@H](N2[C@H]1C=C[C@H
    ]3CCN([C@@H]3C2=O)C(=O)[C@@H]4CC[C@H]5C=
    C[C@]6(CCCN6C(=O)[C@H](Cc7ccccc7Cl)NC(C)
    =O)C(=O)N45)C(O)=O; C[C@@H]1C[C@H](N2[C@
    H]1C=C[C@H]3CCN([C@@H]3C2=O)C(=O)[C@@H]4
    CC[C@@H]5N4C(=O)[C@@]6(CCCN6C(=O)[C@H](C
    c7ccccc7Cl)NC(=O)C)C=C5)C(=O)O    		 (3~{S},7~{R},10~{R},11~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-11-methyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
    10857 8TC
    CHEMBL1911627
    ZINC000073169571    		 5 C26 H38 O6 InChI=1S/C26H38O6/c1-14-2
    3(5)13-16-22(4)11-10-17(2
    7)21(2,3)15(22)9-12-24(16
    ,6)26(14,20(30)32-8)19(29
    )25(7,31)18(23)28/h15-17,
    27,31H,1,9-13H2,2-8H3/t15
    -,16+,17-,22-,23-,24+,25+
    ,26+/m1/s1;
    NNHHTFDBMMPBSL-JFPRQHOTSA-N    		 C[C@@]12CC[C@H](C([C@H]1CC[C@]3([C@H]2C[
    C@@]4(C(=C)[C@]3(C(=O)[C@@](C4=O)(C)O)C(
    =O)OC)C)C)(C)C)O; COC(=O)[C]12C(=C)[C](C
    )(C[CH]3[C]4(C)CC[CH](O)C(C)(C)[CH]4CC[C
    ]13C)C(=O)[C](C)(O)C2=O; COC(=O)[C@@]12C
    (=C)[C@@](C)(C[C@H]3[C@]4(C)CC[C@@H](O)C
    (C)(C)[C@H]4CC[C@]13C)C(=O)[C@](C)(O)C2=
    O; CC1(C2CCC3(C(C2(CCC1O)C)CC4(C(=C)C3(C
    (=O)C(C4=O)(C)O)C(=O)OC)C)C)C    		 berkeleyone A
    10858 8TD
    CHEMBL4128196
    ZINC000000272516    		 2 C9 H11 N3 O InChI=1S/C9H11N3O/c1-11-7
    -4-3-6(10)5-8(7)12(2)9(11
    )13/h3-5H,10H2,1-2H3;
    JHKRQZQRGCCWOO-UHFFFAOYSA-N    		 N1(C)C(=O)N(c2cc(N)ccc12)C; CN1C(=O)N(C)
    c2cc(N)ccc12; CN1c2ccc(cc2N(C1=O)C)N    		 5-amino-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one
    10859 8TE
    CHEMBL592901
    ZINC000095537365    		 3 C32 H36 O16 P4 InChI=1S/C32H36O16P4/c33-
    29-21-1-17(13-49(37,38)39
    )2-22(29)10-24-5-19(15-51
    (43,44)45)6-27(31(24)35)1
    2-28-8-20(16-52(46,47)48)
    7-26(32(28)36)11-25-4-18(
    14-50(40,41)42)3-23(9-21)
    30(25)34/h1-8,33-36H,9-16
    H2,(H2,37,38,39)(H2,40,41
    ,42)(H2,43,44,45)(H2,46,4
    7,48);
    HXGDFDVLRPRMJW-UHFFFAOYSA-N    		 c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5
    cc(cc(c5O)C2)CP(=O)(O)O)CP(=O)(O)O)CP(=O
    )(O)O)O)CP(=O)(O)O; Oc1c2Cc3cc(C[P](O)(O
    )=O)cc(Cc4cc(C[P](O)(O)=O)cc(Cc5cc(C[P](
    O)(O)=O)cc(Cc1cc(C[P](O)(O)=O)c2)c5O)c4O
    )c3O    		 p-Methylphosphonatocalix[4]arene
    10860 8TF 4 C30 H34 N2 O2 InChI=1S/C30H34N2O2/c1-7-
    31-23-15-11-9-13-21(23)29
    (3,4)25(31)17-19-27(33)20
    (28(19)34)18-26-30(5,6)22
    -14-10-12-16-24(22)32(26)
    8-2/h9-20H,7-8H2,1-6H3/b2
    5-17+,26-18+/t19-,20-;
    RFXRJJSGFNDERY-FAKNRSBRSA-N    		 CCN\1c2ccccc2C(C)(C)C\1=C\[C@@H]3C(=O)[C
    @@H](\C=C/4N(CC)c5ccccc5C/4(C)C)C3=O; CC
    N1c2ccccc2C(C1=CC3C(=O)C(C3=O)C=C4C(c5cc
    ccc5N4CC)(C)C)(C)C; CCN1c2ccccc2C(C)(C)C
    1=C[CH]3C(=O)[CH](C=C4N(CC)c5ccccc5C4(C)
    C)C3=O; CCN1/C(=C/C2C(=O)C(C2=O)/C=C\3/N
    (c4c(cccc4)C3(C)C)CC)/C(c5c1cccc5)(C)C    		 2,4-bis[(E)-(1-ethyl-3,3-dimethyl-indol-2-ylidene)methyl]cyclobutane-1,3-dione;
    Dye with squaraine-scaffold
    10861 8TG 1 C10 H7 Br N2 O3 InChI=1S/C10H7BrN2O3/c1-1
    2-8-5-7(11)9(13(15)16)4-6
    (8)2-3-10(12)14/h2-5H,1H3;
    ZYACETWEXNRZQM-UHFFFAOYSA-N    		 N1(C)C(=O)C=Cc2c1cc(c(c2)[N+]([O-])=O)Br
    ; CN1C(=O)C=Cc2cc(c(Br)cc12)[N+]([O-])=O
    ; CN1c2cc(c(cc2C=CC1=O)[N+](=O)[O-])Br    		 7-bromo-1-methyl-6-nitroquinolin-2(1H)-one
    10862 8TH 1 C30 H35 Cl Ir N3 O4 S2 InChI=1S/C18H16N3O4S2.C12
    H19.ClH.Ir/c19-26(22,23)1
    7-8-6-14(7-9-17)15-10-11-
    20-16(12-15)13-21-27(24,2
    5)18-4-2-1-3-5-18;1-6-7-1
    2-10(4)8(2)9(3)11(12)5;;/
    h1-12H,13H2,(H2,19,22,23)
    ;6-7H2,1-5H3;1H;/q-1;;;+2
    /p-1;
    MQIPAPWTTHRPKT-UHFFFAOYSA-M    		 O=S(=O)(c1ccccc1)N2Cc8n([Ir]23456(Cl)C7(
    C)C3(C)C4(C)C5(CCC)C67C)ccc(c8)c9ccc(S(N
    )(=O)=O)cc9; CCCC1C(C)C(C)C(C)C1C.N[S](=
    O)(=O)c2ccc(cc2)c3ccnc(CN([Ir]Cl)[S](=O)
    (=O)c4ccccc4)c3; CCCC12C3([Ir]1456(C3(C4
    (C52C)C)C)(N(CC7=[N]6C=CC(=C7)c8ccc(cc8)
    S(=O)(=O)N)S(=O)(=O)c9ccccc9)Cl)C    		 chloro[(phenylsulfonyl){[4-(4-sulfamoylphenyl)pyridin-2-yl-kappaN]methyl}azanide-kappaN][(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-propylcyclopentadienyl]iridium
    10863 8TJ 4 C9 H8 N2 O S InChI=1S/C9H8N2OS/c1-10-8
    (12)7-5-6-3-2-4-11-9(6)13
    -7/h2-5H,1H3,(H,10,12);
    UKSXMWMDJAZHOM-UHFFFAOYSA-N    		 N(C(=O)c2cc1c(nccc1)s2)C; CNC(=O)c1cc2cc
    cnc2s1; CNC(=O)c1sc2ncccc2c1    		 N-methylthieno[2,3-b]pyridine-2-carboxamide
    10864 8TK
    CHEMBL4073594    		 1 C21 H18 N6 O S InChI=1S/C21H18N6OS/c1-12
    -10-29-17-8-15(13(2)26-20
    -16(9-22)19(23)24-11-25-2
    0)18(21(28)27(12)17)14-6-
    4-3-5-7-14/h3-8,10-11,13H
    ,1-2H3,(H3,23,24,25,26)/t
    13-/m0/s1;
    XLCBQUCCOPILIO-ZDUSSCGKSA-N    		 C[CH](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC
    3=C2)C)c4ccccc4; C[C@H](Nc1ncnc(N)c1C#N)
    C2=C(C(=O)N3C(=CSC3=C2)C)c4ccccc4; CC1=C
    SC2=CC(=C(C(=O)N12)c3ccccc3)C(C)Nc4c(c(n
    cn4)N)C#N; CC1=CSC2=CC(=C(C(=O)N12)c3ccc
    cc3)[C@H](C)Nc4c(c(ncn4)N)C#N    		 4-azanyl-6-[[(1~{S})-1-(3-methyl-5-oxidanylidene-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]amino]pyrimidine-5-carbonitrile
    10865 8TL
    CHEMBL4069005    		 1 C20 H35 N3 O5 S InChI=1S/C20H35N3O5S/c1-7
    -16-19(25)22-15(9-11-29-6
    )18(24)21(10-8-13(2)3)12-
    17(22)23(28-16)20(26)27-1
    4(4)5/h13-17H,7-12H2,1-6H
    3/t15-,16+,17-/m0/s1;
    WWMMWXUYOOJAEO-BBWFWOEESA-N    		 CC[CH]1ON([CH]2CN(CCC(C)C)C(=O)[CH](CCSC
    )N2C1=O)C(=O)OC(C)C; CC[C@@H]1C(=O)N2[C@
    H](CN(C(=O)[C@@H]2CCSC)CCC(C)C)N(O1)C(=O
    )OC(C)C; CCC1C(=O)N2C(CN(C(=O)C2CCSC)CCC
    (C)C)N(O1)C(=O)OC(C)C; CC[C@H]1ON([C@H]2
    CN(CCC(C)C)C(=O)[C@H](CCSC)N2C1=O)C(=O)O
    C(C)C    		 propan-2-yl (3R,6S,9aS)-3-ethyl-8-(3-methylbutyl)-6-(2-methylsulfanylethyl)-4,7-bis(oxidanylidene)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
    10866 8TM
    ZINC000230472655    		 1 C15 H10 F3 N3 S InChI=1S/C15H10F3N3S/c16-
    15(17,18)22-11-7-5-10(6-8
    -11)21-14-12-3-1-2-4-13(1
    2)19-9-20-14/h1-9H,(H,19,
    20,21);
    PZIHZHOJKADIKG-UHFFFAOYSA-N    		 c1ccc2c(c1)c(ncn2)Nc3ccc(cc3)SC(F)(F)F;
    FC(F)(F)Sc1ccc(Nc2ncnc3ccccc23)cc1    		 N-[4-(TRIFLUOROMETHYLSULFANYL)PHENYL]QUINAZOLIN-4-AMINE
    10867 8TN 1 C24 H25 N7 O S InChI=1S/C24H25N7OS/c1-14
    -12-33-20-9-18(15(2)29-23
    -19(10-25)22(26)27-13-28-
    23)21(24(32)31(14)20)17-7
    -5-6-16(8-17)11-30(3)4/h5
    -9,12-13,15H,11H2,1-4H3,(
    H3,26,27,28,29)/t15-/m0/s
    1;
    OQIHNLNLZCEEGI-HNNXBMFYSA-N    		 C[CH](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC
    3=C2)C)c4cccc(CN(C)C)c4; C[C@H](Nc1ncnc(
    N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4cccc(
    CN(C)C)c4; CC1=CSC2=CC(=C(C(=O)N12)c3ccc
    c(c3)CN(C)C)C(C)Nc4c(c(ncn4)N)C#N; CC1=C
    SC2=CC(=C(C(=O)N12)c3cccc(c3)CN(C)C)[C@H
    ](C)Nc4c(c(ncn4)N)C#N    		 4-azanyl-6-[[(1~{S})-1-[6-[3-[(dimethylamino)methyl]phenyl]-3-methyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
    10868 8TO 1 C33 H50 N4 O8 InChI=1S/C33H54N4O8/c1-18
    -15-23-27(35-13-14-37(6)7
    )29(39)22(5)26(30(23)40)3
    6-32(41)19(2)11-10-12-24(
    43-8)31(45-33(34)42)21(4)
    17-20(3)28(38)25(16-18)44
    -9/h10-11,18,20,22-28,31,
    35,38H,2,4,12-17H2,1,3,5-
    9H3,(H2,34,42)(H,36,41)/b
    11-10+/t18-,20-,22?,23+,2
    4+,25+,26+,27-,28-,31-/m1
    /s1;
    NAWYKMWGHQGJBF-GXLGEIDKSA-N    		 CO[CH]1C[CH](C)CC2=C(NCCN(C)C)C(=O)C(=C(
    NC(=O)C(=CC=C[CH](OC)[CH](OC(N)=O)C(=C[C
    H](C)[CH]1O)C)C)C2=O)C; C[C@H]1C[C@@H]([
    C@@H]([C@@H](C=C([C@H]([C@H](C=CC=C(C(=O
    )NC2=C(C(=O)C(=C(C1)C2=O)NCCN(C)C)C)C)OC
    )OC(=O)N)C)C)O)OC; CO[C@H]1C[C@H](C)CC2=
    C(NCCN(C)C)C(=O)C(=C(NC(=O)C(=C\C=C\[C@H
    ](OC)[C@H](OC(N)=O)C(=C/[C@@H](C)[C@H]1O
    )/C)\C)C2=O)C; CC1CC(C(C(C=C(C(C(C=CC=C(
    C(=O)NC2=C(C(=O)C(=C(C1)C2=O)NCCN(C)C)C)
    C)OC)OC(=O)N)C)C)O)OC; O=C1C(NCCN(C)C)=C
    2C(=O)C(=C1C)NC(=O)C(=CC=CC(OC)C(OC(=O)N
    )C(=CC(C)C(O)C(OC)CC(C)C2)C)C    		 (4E,6E,8S,9R,10E,12R,13R,14S,16R)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16,21-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
    10869 8TP 4 C10 H14 N2 O InChI=1S/C10H14N2O/c1-9(1
    3)11-7-8-12-10-5-3-2-4-6-
    10/h2-6,12H,7-8H2,1H3,(H,
    11,13);
    JOWPOHZYWVVXGZ-UHFFFAOYSA-N    		 N(C(C)=O)CCNc1ccccc1; CC(=O)NCCNc1ccccc1 N-[2-(phenylamino)ethyl]acetamide
    10870 8TQ 0 C12 H16 N2 O2 InChI=1S/C12H16N2O2/c15-7
    -10-4-3-9-2-1-8-5-6-13-11
    (8)12(16)14(9)10/h1-2,7-1
    1,13H,3-6H2/t8-,9-,10-,11
    -/m0/s1;
    WFSWHMAZDIRMKI-NAKRPEOUSA-N    		 C1C[C@H](N2[C@H]1C=C[C@H]3CCN[C@@H]3C2=O
    )C=O; O=C[CH]1CC[CH]2C=C[CH]3CCN[CH]3C(=
    O)N12; O=C[C@@H]1CC[C@@H]2C=C[C@H]3CCN[C
    @@H]3C(=O)N12; C1CC(N2C1C=CC3CCNC3C2=O)C
    =O    		 (3~{S},7~{R},10~{R},13~{S})-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carbaldehyde
    10871 8TR
    CHEMBL1616046
    DB14135    		 1 Cl H O InChI=1S/ClHO/c1-2/h2H;
    QWPPOHNGKGFGJK-UHFFFAOYSA-N    		 OCl hypochlorous acid
    10872 8TS
    ZINC000019475410    		 2 C12 H14 N4 O InChI=1S/C12H14N4O/c1-10(
    17)15-4-6-16(7-5-15)12-3-
    2-11(8-13)9-14-12/h2-3,9H
    ,4-7H2,1H3;
    QSGQDSQDQFHEBQ-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)c2ccc(cn2)C#N; N1(CCN(CC
    1)c2ccc(C#N)cn2)C(C)=O    		 6-(4-acetylpiperazin-1-yl)pyridine-3-carbonitrile
    10873 8TU 0 C16 H32 O6 InChI=1S/C16H32O6/c1-3-6-
    12(10-16(2,21)22)13(11-17
    )9-14(18)7-4-5-8-15(19)20
    /h12-14,17-18,21-22H,3-11
    H2,1-2H3,(H,19,20)/t12-,1
    3+,14+/m0/s1;
    XPIGONIHXZGSPX-BFHYXJOUSA-N    		 CCCC(CC(C)(O)O)C(CC(CCCCC(=O)O)O)CO; CCC
    [C@@H](CC(C)(O)O)[C@H](C[C@@H](CCCCC(=O)
    O)O)CO; CCC[CH](CC(C)(O)O)[CH](CO)C[CH](
    O)CCCCC(O)=O; CCC[C@@H](CC(C)(O)O)[C@@H]
    (CO)C[C@H](O)CCCCC(O)=O    		 (6R,8S,9S)-8-(hydroxymethyl)-6,11,11-tris(oxidanyl)-9-propyl-dodecanoic acid
    10874 8TV
    ZINC000005283477    		 2 C11 H15 N3 O InChI=1S/C11H15N3O/c1-10(
    15)13-6-8-14(9-7-13)11-2-
    4-12-5-3-11/h2-5H,6-9H2,1
    H3;
    DUIMATYBNXNRMU-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)c2ccncc2; N1(C(C)=O)CCN(
    CC1)c2ccncc2    		 1-[4-(pyridin-4-yl)piperazin-1-yl]ethan-1-one
    10875 8TW 2 C7 H8 Cl2 O4 S InChI=1S/C7H8Cl2O4S/c8-6(
    9)4-3(7(6,12)13)2(1-14-4)
    5(10)11/h1-4,12-14H,(H,10
    ,11)/t2-,3-,4+/m1/s1;
    CYWQDVFNRSXKKZ-JJYYJPOSSA-N    		 OC(=O)[CH]1C=[SH][CH]2[CH]1C(O)(O)C2(Cl)
    Cl; OC(=O)[C@@H]1C=[SH][C@H]2[C@@H]1C(O)
    (O)C2(Cl)Cl; C1=S[C@H]2[C@@H]([C@@H]1C(=
    O)O)C(C2(Cl)Cl)(O)O; C1=SC2C(C1C(=O)O)C(
    C2(Cl)Cl)(O)O    		 (1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic acid
    10876 8TX
    CHEMBL1230639
    ZINC000013543258    		 2 C5 H4 N4 O2 S InChI=1S/C5H4N4O2S/c10-3-
    1-2(7-4(11)9-3)8-5(12)6-1
    /h(H4,6,7,8,9,10,11,12);
    KFQXXACDWBTCDT-UHFFFAOYSA-N    		 O=C1NC(=O)C2=C(N1)NC(=S)N2; C12=C(NC(=O)
    NC1=O)NC(=S)N2    		 8-thioxo-3,7,8,9-tetrahydro-1H-purine-2,6-dione
    10877 8TY
    ZINC000041864328    		 2 C7 H14 N2 O3 S InChI=1S/C7H14N2O3S/c1-7(
    10)8-3-5-9(6-4-8)13(2,11)
    12/h3-6H2,1-2H3;
    WGERBPBMMIAXAM-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)S(=O)(=O)C; CC(=O)N1CCN(
    CC1)[S](C)(=O)=O; N1(C(C)=O)CCN(CC1)S(C)
    (=O)=O    		 1-[4-(methylsulfonyl)piperazin-1-yl]ethan-1-one
    10878 8TZ
    CHEMBL4127372    		 1 C13 H15 F N2 O InChI=1S/C13H15FN2O/c1-2-
    3-9-8-10(14)4-5-11(9)12(1
    7)13-15-6-7-16-13/h4-8,12
    ,17H,2-3H2,1H3,(H,15,16)/
    t12-/m0/s1;
    IDFPQEHZYBXIFO-LBPRGKRZSA-N    		 CCCc1cc(F)ccc1[CH](O)c2[nH]ccn2; CCCc1cc
    (F)ccc1[C@H](O)c2[nH]ccn2; CCCc1cc(ccc1[
    C@@H](c2[nH]ccn2)O)F; CCCc1cc(ccc1C(c2[n
    H]ccn2)O)F    		 (~{S})-(4-fluoranyl-2-propyl-phenyl)-(1~{H}-imidazol-2-yl)methanol
    10879 8U0
    CHEMBL4069230
    ZINC000000991941    		 2 C24 H20 N2 O4 S InChI=1S/C24H20N2O4S/c1-1
    7(27)25-20-9-14-24(15-10-
    20)31(28,29)26-21-7-12-22
    (13-8-21)30-23-11-6-18-4-
    2-3-5-19(18)16-23/h2-16,2
    6H,1H3,(H,25,27);
    YYGHDFIKAKVWFF-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)Oc3
    ccc4ccccc4c3; CC(=O)Nc1ccc(cc1)[S](=O)(=
    O)Nc2ccc(Oc3ccc4ccccc4c3)cc2    		 N-[4-[(4-naphthalen-2-yloxyphenyl)sulfamoyl]phenyl]ethanamide
    10880 8U1
    ZINC000000060681    		 2 C10 H13 N O2 InChI=1S/C10H13NO2/c1-8(1
    2)11-7-9-3-5-10(13-2)6-4-
    9/h3-6H,7H2,1-2H3,(H,11,1
    2);
    VGCSNHYGZYURJQ-UHFFFAOYSA-N    		 COc1ccc(CNC(C)=O)cc1; CC(=O)NCc1ccc(cc1)
    OC; N(C(C)=O)Cc1ccc(cc1)OC    		 N-[(4-methoxyphenyl)methyl]acetamide
    10881 8U2 2 C32 H37 Cl N6 O3 InChI=1S/C32H37ClN6O3/c1-
    42-29-14-20(5-8-28(29)40)
    17-35-30(41)16-24-18-39(3
    8-37-24)9-3-2-4-19-10-21-
    12-22(11-19)31-27(13-21)3
    6-26-15-23(33)6-7-25(26)3
    2(31)34/h5-8,14-15,18-19,
    21-22,40H,2-4,9-13,16-17H
    2,1H3,(H2,34,36)(H,35,41)
    /t19-,21+,22-/m1/s1;
    ACGLNWGWENJFEC-BAGYTPMASA-N    		 COc1cc(CNC(=O)Cc2cn(CCCC[C@@H]3C[C@H]4C[
    C@@H](C3)c5c(N)c6ccc(Cl)cc6nc5C4)nn2)ccc
    1O; COc1cc(CNC(=O)Cc2cn(CCCC[CH]3C[CH]4C
    [CH](C3)c5c(N)c6ccc(Cl)cc6nc5C4)nn2)ccc1
    O; COc1cc(ccc1O)CNC(=O)Cc2cn(nn2)CCCCC3C
    C4Cc5c(c(c6ccc(cc6n5)Cl)N)C(C4)C3    		 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide
    10882 8U3
    CHEMBL4076637
    ZINC000000029686    		 2 C7 H7 F2 N O2 S InChI=1S/C7H7F2NO2S/c1-13
    (11,12)10-5-2-3-6(8)7(9)4
    -5/h2-4,10H,1H3;
    CRLGPRNTBCRIBM-UHFFFAOYSA-N    		 C[S](=O)(=O)Nc1ccc(F)c(F)c1; CS(=O)(=O)N
    c1ccc(c(c1)F)F    		 N-[3,4-bis(fluoranyl)phenyl]methanesulfonamide
    10883 8U4
    ZINC000021310591    		 1 C9 H10 Cl N O InChI=1S/C9H10ClNO/c1-7(1
    2)11-6-8-3-2-4-9(10)5-8/h
    2-5H,6H2,1H3,(H,11,12);
    LYHALKPDXBYGLK-UHFFFAOYSA-N    		 CC(=O)NCc1cccc(Cl)c1; CC(=O)NCc1cccc(c1)
    Cl; N(C(C)=O)Cc1cccc(c1)Cl    		 N-[(3-chlorophenyl)methyl]acetamide
    10884 8U5 2 C35 H46 Cl N3 O3 InChI=1S/C35H46ClN3O3/c1-
    23-16-25-18-26(17-23)34-3
    0(19-25)39-29-21-27(36)12
    -13-28(29)35(34)37-15-9-7
    -5-3-4-6-8-10-33(41)38-22
    -24-11-14-31(40)32(20-24)
    42-2/h11-14,20-21,23,25-2
    6,40H,3-10,15-19,22H2,1-2
    H3,(H,37,39)(H,38,41)/t23
    -,25-,26+/m0/s1;
    QVNUYAPHLZOXQT-AYRHNUGRSA-N    		 CC1CC2Cc3c(c(c4ccc(cc4n3)Cl)NCCCCCCCCCC(
    =O)NCc5ccc(c(c5)OC)O)C(C1)C2; COc1cc(CNC
    (=O)CCCCCCCCCNc2c3ccc(Cl)cc3nc4C[CH]5C[C
    H](C)C[CH](C5)c24)ccc1O; CC1C[C@@H]2CC(C
    1)Cc3c2c(c4ccc(cc4n3)Cl)NCCCCCCCCCC(=O)N
    Cc5ccc(c(c5)OC)O; COc1cc(CNC(=O)CCCCCCCC
    CNc2c3ccc(Cl)cc3nc4C[C@H]5C[C@H](C)C[C@H
    ](C5)c24)ccc1O    		 E)-10-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)-6-decenamide
    10885 8U6
    CHEMBL4075815    		 2 C25 H19 N3 O4 S InChI=1S/C25H19N3O4S/c1-1
    7(29)27-21-7-11-24(12-8-2
    1)33(30,31)28-22-9-13-25(
    20(14-22)16-26)32-23-10-6
    -18-4-2-3-5-19(18)15-23/h
    2-15,28H,1H3,(H,27,29);
    XLRISFAORWYVBT-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3cc
    c4ccccc4c3)c(c2)C#N; CC(=O)Nc1ccc(cc1)S(
    =O)(=O)Nc2ccc(c(c2)C#N)Oc3ccc4ccccc4c3    		 N-[4-[(3-cyano-4-naphthalen-2-yloxy-phenyl)sulfamoyl]phenyl]ethanamide
    10886 8U7
    ZINC000032843700    		 1 C14 H21 N3 O InChI=1S/C14H21N3O/c1-15-
    14(18)16-13-7-9-17(10-8-1
    3)11-12-5-3-2-4-6-12/h2-6
    ,13H,7-11H2,1H3,(H2,15,16
    ,18);
    YCESGSGSKWSGFX-UHFFFAOYSA-N    		 CNC(=O)NC1CCN(CC1)Cc2ccccc2; N(C)C(NC1CC
    N(CC1)Cc2ccccc2)=O    		 N-(1-benzylpiperidin-4-yl)-N'-methylurea
    10887 8U8
    ZINC000005724670    		 2 C16 H16 O9 InChI=1S/C16H16O9/c1-6-4-
    10(17)24-9-5-7(2-3-8(6)9)
    23-16-13(20)11(18)12(19)1
    4(25-16)15(21)22/h2-5,11-
    14,16,18-20H,1H3,(H,21,22
    )/t11-,12-,13+,14+,16+/m0
    /s1;
    ARQXEQLMMNGFDU-ZHMBSYLPSA-N    		 CC1=CC(=O)Oc2c1ccc(c2)O[C@H]3[C@@H]([C@H
    ]([C@@H]([C@@H](O3)C(=O)O)O)O)O; CC1=CC(
    =O)Oc2cc(O[C@@H]3O[C@H]([C@@H](O)[C@H](O
    )[C@H]3O)C(O)=O)ccc12; CC1=CC(=O)Oc2c1cc
    c(c2)OC3C(C(C(C(O3)C(=O)O)O)O)O; CC1=CC(
    =O)Oc2cc(O[CH]3O[CH]([CH](O)[CH](O)[CH]3
    O)C(O)=O)ccc12    		 (2~{R},3~{S},4~{S},5~{R},6~{S})-6-(4-methyl-2-oxidanylidene-chromen-7-yl)oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
    10888 8U9
    CHEMBL4076292    		 2 C21 H12 Cl F3 N2 O5 S InChI=1S/C21H12ClF3N2O5S/
    c22-18-7-4-15(10-17(18)21
    (23,24)25)32-19-8-3-14(9-
    13(19)11-26)27-33(30,31)1
    6-5-1-12(2-6-16)20(28)29/
    h1-10,27H,(H,28,29);
    DJDKMQCYTRHYFU-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc
    (Cl)c(c3)C(F)(F)F)c(c2)C#N; c1cc(ccc1C(=
    O)O)S(=O)(=O)Nc2ccc(c(c2)C#N)Oc3ccc(c(c3
    )C(F)(F)F)Cl    		 4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sulfamoyl]benzoic acid
    10889 8UA
    CHEMBL3244510
    ZINC000005260754    		 2 C8 H10 N2 O InChI=1S/C8H10N2O/c1-7(11
    )10-6-8-4-2-3-5-9-8/h2-5H
    ,6H2,1H3,(H,10,11);
    ACOHAEBNFWGQCL-UHFFFAOYSA-N    		 N(C(C)=O)Cc1ccccn1; CC(=O)NCc1ccccn1 N-[(pyridin-2-yl)methyl]acetamide
    10890 8UB 1 C14 H10 N2 O S InChI=1S/C14H10N2OS/c17-1
    4-13(8-7-10-4-3-9-18-10)1
    5-11-5-1-2-6-12(11)16-14/
    h1-9H,(H,16,17);
    DPAFRZPZFHBARE-UHFFFAOYSA-N    		 c1ccc2c(c1)NC(=O)C(=N2)C=Cc3cccs3; O=C1N
    c2ccccc2N=C1C=Cc3sccc3    		 3-(2-thiophen-2-ylethenyl)-1~{H}-quinoxalin-2-one
    10891 8UC 5 C23 H20 F N5 O InChI=1S/C23H20FN5O/c1-12
    -19-21(29-28-12)30-20(26)
    17(11-25)23(19)16-8-14(13
    -4-6-27-7-5-13)9-18(24)15
    (16)10-22(23,2)3/h4-9H,10
    ,26H2,1-3H3,(H,28,29)/t23
    -/m1/s1;
    QSHPRVNBDFMPTJ-HSZRJFAPSA-N    		 Cc1[nH]nc2OC(=C(C#N)[C@]3(c4cc(cc(F)c4CC
    3(C)C)c5ccncc5)c12)N; Cc1[nH]nc2OC(=C(C#
    N)[C]3(c4cc(cc(F)c4CC3(C)C)c5ccncc5)c12)
    N; Cc1c2c(n[nH]1)OC(=C([C@]23c4cc(cc(c4C
    C3(C)C)F)c5ccncc5)C#N)N; Cc1c2c(n[nH]1)O
    C(=C(C23c4cc(cc(c4CC3(C)C)F)c5ccncc5)C#N
    )N    		 (3~{S})-6'-azanyl-7-fluoranyl-2,2,3'-trimethyl-5-pyridin-4-yl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5'-carbonitrile
    10892 8UD
    ZINC000035570318    		 1 C7 H9 N3 O InChI=1S/C7H9N3O/c1-9-7(1
    1)5-3-2-4-10-6(5)8/h2-4H,
    1H3,(H2,8,10)(H,9,11);
    KOAUKLIDSVHLCP-UHFFFAOYSA-N    		 N(C)C(c1cccnc1N)=O; CNC(=O)c1cccnc1N 2-amino-N-methylpyridine-3-carboxamide
    10893 8UE 1 C34 H34 Cl N3 O3 InChI=1S/C34H34ClN3O3/c1-
    20-11-24-13-25(12-20)33-2
    9(14-24)38-28-17-26(35)8-
    9-27(28)34(33)37-18-22-5-
    3-21(4-6-22)16-32(40)36-1
    9-23-7-10-30(39)31(15-23)
    41-2/h3-10,12,15,17,24-25
    ,39H,11,13-14,16,18-19H2,
    1-2H3,(H,36,40)(H,37,38)/
    t24-,25+/m0/s1;
    BWBXSBFNPJZWIY-LOSJGSFVSA-N    		 COc1cc(CNC(=O)Cc2ccc(CNc3c4ccc(Cl)cc4nc5
    C[CH]6C[CH](C=C(C)C6)c35)cc2)ccc1O; CC1=
    C[C@@H]2C[C@H](C1)Cc3c2c(c4ccc(cc4n3)Cl)
    NCc5ccc(cc5)CC(=O)NCc6ccc(c(c6)OC)O; COc
    1cc(CNC(=O)Cc2ccc(CNc3c4ccc(Cl)cc4nc5C[C
    @@H]6C[C@@H](C=C(C)C6)c35)cc2)ccc1O; CC1
    =CC2CC(C1)Cc3c2c(c4ccc(cc4n3)Cl)NCc5ccc(
    cc5)CC(=O)NCc6ccc(c(c6)OC)O    		 4-{[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]methyl}-N-(4-hydroxy-3-methoxybenzyl)benzamide
    10894 8UF
    CHEMBL5206798    		 5 C25 H28 F N5 O3 InChI=1S/C25H28FN5O3/c1-1
    3-21-23(30-29-13)34-22(28
    )18(12-27)25(21)17-9-15(1
    0-19(26)16(17)11-24(25,2)
    3)31-6-4-14(5-7-31)8-20(3
    2)33/h9-10,14H,4-8,11,28H
    2,1-3H3,(H,29,30)(H,32,33
    )/t25-/m1/s1;
    IJNFEDVSEBDSHQ-RUZDIDTESA-N    		 Cc1[nH]nc2OC(=C(C#N)[C@]3(c4cc(cc(F)c4CC
    3(C)C)N5CCC(CC5)CC(O)=O)c12)N; Cc1c2c(n[
    nH]1)OC(=C([C@]23c4cc(cc(c4CC3(C)C)F)N5C
    CC(CC5)CC(=O)O)C#N)N; Cc1[nH]nc2OC(=C(C#
    N)[C]3(c4cc(cc(F)c4CC3(C)C)N5CCC(CC5)CC(
    O)=O)c12)N; Cc1c2c(n[nH]1)OC(=C(C23c4cc(
    cc(c4CC3(C)C)F)N5CCC(CC5)CC(=O)O)C#N)N    		 2-[1-[(3~{S})-6'-azanyl-5'-cyano-7-fluoranyl-2,2,3'-trimethyl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5-yl]piperidin-4-yl]ethanoic acid
    10895 8UG
    ZINC000075945081    		 1 C10 H14 N2 O2 InChI=1S/C10H14N2O2/c1-2-
    14-10(13)7-3-4-9-8(5-7)6-
    11-12-9/h6-7H,2-5H2,1H3,(
    H,11,12)/t7-/m0/s1;
    OYSSLPZFSXHQEY-ZETCQYMHSA-N    		 CCOC(=O)[CH]1CCc2n[nH]cc2C1; n2cc1c(CCC(
    C1)C(OCC)=O)n2; CCOC(=O)C1CCc2c(c[nH]n2)
    C1; CCOC(=O)[C@H]1CCc2n[nH]cc2C1; CCOC(=
    O)[C@H]1CCc2c(c[nH]n2)C1    		 ethyl (5S)-4,5,6,7-tetrahydro-2H-indazole-5-carboxylate
    10896 8UH 2 C31 H36 Cl N3 O3 InChI=1S/C31H36ClN3O3/c1-
    19-12-21-14-22(13-19)30-2
    6(15-21)35-25-17-23(32)8-
    9-24(25)31(30)33-11-5-3-4
    -6-29(37)34-18-20-7-10-27
    (36)28(16-20)38-2/h7-10,1
    2,16-17,21-22,36H,3-6,11,
    13-15,18H2,1-2H3,(H,33,35
    )(H,34,37)/t21-,22+/m0/s1;
    AUFZKQKTTGOKEM-FCHUYYIVSA-N    		 COc1cc(CNC(=O)CCCCCNc2c3ccc(Cl)cc3nc4C[C
    H]5C[CH](CC(=C5)C)c24)ccc1O; COc1cc(CNC(
    =O)CCCCCNc2c3ccc(Cl)cc3nc4C[C@@H]5C[C@@H
    ](CC(=C5)C)c24)ccc1O; CC1=CC2Cc3c(c(c4cc
    c(cc4n3)Cl)NCCCCCC(=O)NCc5ccc(c(c5)OC)O)
    C(C2)C1; CC1=C[C@@H]2Cc3c(c(c4ccc(cc4n3)
    Cl)NCCCCCC(=O)NCc5ccc(c(c5)OC)O)[C@@H](C
    2)C1    		 6-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)hexanamide
    10897 8UI 1 C24 H34 N4 O5 InChI=1S/C24H34N4O5/c1-24
    (2,3)12-19(23(32)26-15(13
    -29)10-14-8-9-25-21(14)30
    )28-22(31)18-11-16-17(27-
    18)6-5-7-20(16)33-4/h5-7,
    11,14-15,19,27,29H,8-10,1
    2-13H2,1-4H3,(H,25,30)(H,
    26,32)(H,28,31)/t14-,15-,
    19-/m0/s1;
    TTZNYKDOBZQMLD-DOXZYTNZSA-N    		 CC(C)(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCN
    C1=O)CO)NC(=O)c2cc3c([nH]2)cccc3OC; COc1
    cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)(C)C)C
    (=O)N[C@H](CO)C[C@@H]3CCNC3=O; COc1cccc2
    [nH]c(cc12)C(=O)N[CH](CC(C)(C)C)C(=O)N[C
    H](CO)C[CH]3CCNC3=O; CC(C)(C)CC(C(=O)NC(
    CC1CCNC1=O)CO)NC(=O)c2cc3c([nH]2)cccc3OC
    ; COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)(C)C)
    C(=O)NC(CC1CCNC1=O)CO    		 N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
    10898 8UJ
    ZINC000213416270    		 1 C11 H20 N2 O3 S InChI=1S/C11H20N2O3S/c1-1
    7(15,16)12-7-9-6-11(14)13
    (8-9)10-4-2-3-5-10/h9-10,
    12H,2-8H2,1H3/t9-/m0/s1;
    QNSNIWQIVJPNNJ-VIFPVBQESA-N    		 N(CC1CC(=O)N(C1)C2CCCC2)S(C)(=O)=O; C[S]
    (=O)(=O)NC[CH]1CN(C2CCCC2)C(=O)C1; C[S](
    =O)(=O)NC[C@H]1CN(C2CCCC2)C(=O)C1; CS(=O
    )(=O)NCC1CC(=O)N(C1)C2CCCC2; CS(=O)(=O)N
    C[C@@H]1CC(=O)N(C1)C2CCCC2    		 N-{[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl}methanesulfonamide
    10899 8UK 2 C32 H38 Cl N3 O3 InChI=1S/C32H38ClN3O3/c1-
    20-13-22-15-23(14-20)31-2
    7(16-22)36-26-18-24(33)9-
    10-25(26)32(31)34-12-6-4-
    3-5-7-30(38)35-19-21-8-11
    -28(37)29(17-21)39-2/h8-1
    1,13,17-18,22-23,37H,3-7,
    12,14-16,19H2,1-2H3,(H,34
    ,36)(H,35,38)/t22-,23+/m0
    /s1;
    JGUYMIZRMYBDGV-XZOQPEGZSA-N    		 COc1cc(CNC(=O)CCCCCCNc2c3ccc(Cl)cc3nc4C[
    CH]5C[CH](CC(=C5)C)c24)ccc1O; CC1=CC2Cc3
    c(c(c4ccc(cc4n3)Cl)NCCCCCCC(=O)NCc5ccc(c
    (c5)OC)O)C(C2)C1; COc1cc(CNC(=O)CCCCCCNc
    2c3ccc(Cl)cc3nc4C[C@@H]5C[C@@H](CC(=C5)C
    )c24)ccc1O; CC1=C[C@@H]2Cc3c(c(c4ccc(cc4
    n3)Cl)NCCCCCCC(=O)NCc5ccc(c(c5)OC)O)[C@@
    H](C2)C1    		 7-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)heptanamide
    10900 8UL 5 C23 H26 F N5 O3 InChI=1S/C23H26FN5O3/c1-1
    2(2)23(18(11-25)20(26)32-
    21-19(23)13(3)27-28-21)15
    -8-16(24)10-17(9-15)29-6-
    4-14(5-7-29)22(30)31/h8-1
    0,12,14H,4-7,26H2,1-3H3,(
    H,27,28)(H,30,31)/t23-/m0
    /s1;
    JPUKBKCOTBHVDC-QHCPKHFHSA-N    		 CC(C)[C@]1(c2cc(F)cc(c2)N3CCC(CC3)C(O)=O
    )C(=C(N)Oc4n[nH]c(C)c14)C#N; Cc1c2c(n[nH
    ]1)OC(=C([C@@]2(c3cc(cc(c3)F)N4CCC(CC4)C
    (=O)O)C(C)C)C#N)N; CC(C)[C]1(c2cc(F)cc(c
    2)N3CCC(CC3)C(O)=O)C(=C(N)Oc4n[nH]c(C)c1
    4)C#N; Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3
    )F)N4CCC(CC4)C(=O)O)C(C)C)C#N)N    		 1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidine-4-carboxylic acid
    10901 8UM 8 C21 H20 F N3 O4 S2 InChI=1S/C21H20FN3O4S2/c1
    -3-21(2)10-13(11-24-20(21
    )27)17-4-5-18(30-17)31(28
    ,29)25-16-9-14-12(8-15(16
    )22)6-7-23-19(14)26/h4-9,
    11,25H,3,10H2,1-2H3,(H,23
    ,26)(H,24,27)/t21-/m0/s1;
    SNANFQWFSNYTEC-NRFANRHFSA-N    		 CC[C]1(C)CC(=CNC1=O)c2sc(cc2)[S](=O)(=O)
    Nc3cc4C(=O)NC=Cc4cc3F; CCC1(CC(=CNC1=O)c
    2ccc(s2)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O)C
    ; CC[C@]1(CC(=CNC1=O)c2ccc(s2)S(=O)(=O)N
    c3cc4c(cc3F)C=CNC4=O)C; CC[C@@]1(C)CC(=C
    NC1=O)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=
    Cc4cc3F; c3(NS(c2ccc(C1=CNC(=O)C(C1)(C)C
    C)s2)(=O)=O)cc4c(cc3F)C=CNC4=O    		 5-[(5S)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridin-3-yl]-N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)thiophene-2-sulfonamide
    10902 8UN
    CHEMBL4128763    		 1 C30 H27 Br N4 O3 InChI=1S/C30H27BrN4O3/c1-
    18(20-5-3-2-4-6-20)35-26-
    12-9-21(30(36)33-22-10-7-
    19(16-32)8-11-22)13-25(26
    )34-29(35)23-14-27-28(15-
    24(23)31)38-17-37-27/h7-1
    5,18,20H,2-6,17H2,1H3,(H,
    33,36)/t18-/m0/s1;
    FJAOGFGHTPYADT-SFHVURJKSA-N    		 C[C@@H](C1CCCCC1)n2c3ccc(cc3nc2c4cc5c(cc
    4Br)OCO5)C(=O)Nc6ccc(cc6)C#N; CC(C1CCCCC
    1)n2c3ccc(cc3nc2c4cc5c(cc4Br)OCO5)C(=O)N
    c6ccc(cc6)C#N; C[C@@H](C1CCCCC1)n2c3ccc(
    cc3nc2c4cc5OCOc5cc4Br)C(=O)Nc6ccc(cc6)C#
    N; C[CH](C1CCCCC1)n2c3ccc(cc3nc2c4cc5OCO
    c5cc4Br)C(=O)Nc6ccc(cc6)C#N    		 2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide
    10903 8UO
    CHEMBL4088892    		 5 C24 H28 F N5 O3 InChI=1S/C24H28FN5O3/c1-1
    3(2)24(19(12-26)22(27)33-
    23-21(24)14(3)28-29-23)16
    -9-17(25)11-18(10-16)30-6
    -4-15(5-7-30)8-20(31)32/h
    9-11,13,15H,4-8,27H2,1-3H
    3,(H,28,29)(H,31,32)/t24-
    /m0/s1;
    LNTOYLXMWSSXMA-DEOSSOPVSA-N    		 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)F)N4CC
    C(CC4)CC(=O)O)C(C)C)C#N)N; Cc1c2c(n[nH]1
    )OC(=C([C@@]2(c3cc(cc(c3)F)N4CCC(CC4)CC(
    =O)O)C(C)C)C#N)N; CC(C)[C]1(c2cc(F)cc(c2
    )N3CCC(CC3)CC(O)=O)C(=C(N)Oc4n[nH]c(C)c1
    4)C#N; CC(C)[C@]1(c2cc(F)cc(c2)N3CCC(CC3
    )CC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N    		 2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]ethanoic acid
    10904 8UP
    CHEMBL559698
    ZINC000043068505    		 1 C15 H17 Br N2 O2 InChI=1S/C15H17BrN2O2/c1-
    19-13-6-5-10-3-4-11(15(17
    )18)9-12(10)14(13)20-8-2-
    7-16/h3-6,9H,2,7-8H2,1H3,
    (H3,17,18);
    IQSSJVGPYCFBSQ-UHFFFAOYSA-N    		 BrCCCOc1c2c(ccc1OC)ccc(c2)C(=[N@H])N; CO
    c1ccc2ccc(cc2c1OCCCBr)C(N)=N; [H]/N=C(/c
    1ccc2ccc(c(c2c1)OCCCBr)OC)\N; COc1ccc2cc
    c(cc2c1OCCCBr)C(=N)N    		 8-(3-bromopropoxy)-7-methoxynaphthalene-2-carboximidamide
    10905 8UQ 2 C33 H42 Cl N3 O3 InChI=1S/C33H42ClN3O3/c1-
    21-14-23-16-24(15-21)32-2
    8(17-23)37-27-19-25(34)10
    -11-26(27)33(32)35-13-7-5
    -3-4-6-8-31(39)36-20-22-9
    -12-29(38)30(18-22)40-2/h
    9-12,18-19,21,23-24,38H,3
    -8,13-17,20H2,1-2H3,(H,35
    ,37)(H,36,39)/t21-,23-,24
    +/m0/s1;
    OMKWWMMJFOSSRE-OEMFJLHTSA-N    		 CC1CC2Cc3c(c(c4ccc(cc4n3)Cl)NCCCCCCCC(=O
    )NCc5ccc(c(c5)OC)O)C(C1)C2; CC1C[C@@H]2C
    c3c(c(c4ccc(cc4n3)Cl)NCCCCCCCC(=O)NCc5cc
    c(c(c5)OC)O)[C@@H](C2)C1; COc1cc(CNC(=O)
    CCCCCCCNc2c3ccc(Cl)cc3nc4C[CH]5C[CH](C)C
    [CH](C5)c24)ccc1O; COc1cc(CNC(=O)CCCCCCC
    Nc2c3ccc(Cl)cc3nc4C[C@H]5C[C@H](C)C[C@H]
    (C5)c24)ccc1O    		 8-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)octanamide
    10906 8UR 5 C25 H28 F3 N5 O3 InChI=1S/C25H28F3N5O3/c1-
    13(2)24(19(12-29)22(30)36
    -23-21(24)14(3)31-32-23)1
    6-9-17(25(26,27)28)11-18(
    10-16)33-6-4-15(5-7-33)8-
    20(34)35/h9-11,13,15H,4-8
    ,30H2,1-3H3,(H,31,32)(H,3
    4,35)/t24-/m0/s1;
    UHPFIFHQJWKZHI-DEOSSOPVSA-N    		 CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)N3CCC(CC3)
    CC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N; CC(C
    )[C@]1(c2cc(cc(c2)C(F)(F)F)N3CCC(CC3)CC(
    O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N; Cc1c2c(
    n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)N4CCC(CC4
    )CC(=O)O)C(F)(F)F)C(C)C)C#N)N; Cc1c2c(n[
    nH]1)OC(=C(C2(c3cc(cc(c3)N4CCC(CC4)CC(=O
    )O)C(F)(F)F)C(C)C)C#N)N    		 2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]ethanoic acid
    10907 8US
    CHEMBL4063104    		 8 C17 H16 F N3 O4 S2 InChI=1S/C17H16FN3O4S2/c1
    8-13-7-10-3-5-19-17(23)12
    (10)8-14(13)20-27(24,25)1
    6-2-1-15(26-16)21-6-4-11(
    22)9-21/h1-3,5,7-8,11,20,
    22H,4,6,9H2,(H,19,23)/t11
    -/m1/s1;
    DSUZLJDXUJUTGI-LLVKDONJSA-N    		 c1cc(sc1N2CCC(C2)O)S(=O)(=O)Nc3cc4c(cc3F
    )C=CNC4=O; c1cc(sc1N2CC[C@H](C2)O)S(=O)(
    =O)Nc3cc4c(cc3F)C=CNC4=O; O[C@@H]1CCN(C1
    )c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc
    3F; O[CH]1CCN(C1)c2sc(cc2)[S](=O)(=O)Nc3
    cc4C(=O)NC=Cc4cc3F; c3(NS(c1ccc(s1)N2CCC
    (C2)O)(=O)=O)cc4c(cc3F)C=CNC4=O    		 N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide
    10908 8UU 5 C26 H30 F3 N5 O3 InChI=1S/C26H30F3N5O3/c1-
    14(2)25(20(13-30)23(31)37
    -24-22(25)15(3)32-33-24)1
    7-10-18(26(27,28)29)12-19
    (11-17)34-8-6-16(7-9-34)4
    -5-21(35)36/h10-12,14,16H
    ,4-9,31H2,1-3H3,(H,32,33)
    (H,35,36)/t25-/m0/s1;
    FJQQQYACRNHDIU-VWLOTQADSA-N    		 CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)N3CCC(CC3
    )CCC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N; Cc
    1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)N4CCC(CC
    4)CCC(=O)O)C(F)(F)F)C(C)C)C#N)N; Cc1c2c(
    n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)N4CCC(CC4
    )CCC(=O)O)C(F)(F)F)C(C)C)C#N)N; CC(C)[C]
    1(c2cc(cc(c2)C(F)(F)F)N3CCC(CC3)CCC(O)=O
    )C(=C(N)Oc4n[nH]c(C)c14)C#N    		 3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
    10909 8UV
    CHEMBL3581140
    ZINC000113830260    		 2 C17 H16 N4 O2 S InChI=1S/C17H16N4O2S/c1-2
    3-13-4-2-3-11(7-13)8-16(2
    2)21-17-20-14(10-24-17)12
    -5-6-19-15(18)9-12/h2-7,9
    -10H,8H2,1H3,(H2,18,19)(H
    ,20,21,22);
    HIGGJLMBFDDVKA-UHFFFAOYSA-N    		 COc1cccc(c1)CC(=O)Nc2nc(cs2)c3ccnc(c3)N;
    COc3cccc(CC(Nc1nc(cs1)c2ccnc(c2)N)=O)c3
    ; COc1cccc(CC(=O)Nc2scc(n2)c3ccnc(N)c3)c
    1    		 N-[4-(2-aminopyridin-4-yl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide
    10910 8UW 1 C25 H34 N2 O2 InChI=1S/C25H34N2O2/c28-2
    3(18-26-17-20-10-4-1-5-11
    -20)19-27-25(29)16-24(21-
    12-6-2-7-13-21)22-14-8-3-
    9-15-22/h2-3,6-9,12-15,20
    ,23-24,26,28H,1,4-5,10-11
    ,16-19H2,(H,27,29)/t23-/m
    1/s1;
    AGQFRFDHZZBREO-HSZRJFAPSA-N    		 O[C@H](CNCC1CCCCC1)CNC(=O)CC(c2ccccc2)c3
    ccccc3; c1ccc(cc1)C(CC(=O)NCC(CNCC2CCCCC
    2)O)c3ccccc3; c1ccc(cc1)C(CC(=O)NC[C@@H]
    (CNCC2CCCCC2)O)c3ccccc3; O[CH](CNCC1CCCC
    C1)CNC(=O)CC(c2ccccc2)c3ccccc3    		 N-[(2R)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-3,3-diphenyl-propanamide;
    N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide
    10911 8UX 5 C13 H20 N4 O6 InChI=1S/C13H20N4O6/c1-7(
    11(18)19)17-9(12(20)21)2-
    3-15-10(13(22)23)4-8-5-14
    -6-16-8/h5-7,9-10,15,17H,
    2-4H2,1H3,(H,14,16)(H,18,
    19)(H,20,21)(H,22,23)/t7-
    ,9-,10+/m0/s1;
    WLNNYKMTYVPSDL-UJNFCWOMSA-N    		 CC(C(=O)O)NC(CCNC(Cc1c[nH]cn1)C(=O)O)C(=
    O)O; C[CH](N[CH](CCN[CH](Cc1c[nH]cn1)C(O
    )=O)C(O)=O)C(O)=O; C[C@H](N[C@@H](CCN[C@
    H](Cc1c[nH]cn1)C(O)=O)C(O)=O)C(O)=O; C[C
    @@H](C(=O)O)N[C@@H](CCN[C@H](Cc1c[nH]cn1
    )C(=O)O)C(=O)O    		 (2~{S})-4-[[(2~{R})-3-(1~{H}-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid;
    staphylopine
    10912 8UY
    CHEMBL4083851    		 2 C13 H8 N4 InChI=1S/C13H8N4/c14-8-10
    -4-6-11(7-5-10)12-2-1-3-1
    3-15-9-16-17(12)13/h1-7,9
    H;
    DEYMFBHALUHGST-UHFFFAOYSA-N    		 c1cc(n2c(c1)ncn2)c3ccc(cc3)C#N; N#Cc3ccc
    (c2cccc1ncnn12)cc3; N#Cc1ccc(cc1)c2cccc3
    ncnn23    		 4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile
    10913 8UZ
    CHEMBL2333426
    ZINC000095588301    		 0 C18 H37 N5 O10 InChI=1S/C18H37N5O10/c19-
    2-6-12(27)13(28)9(23)17(3
    0-6)32-15-5(21)1-4(20)10(
    25)16(15)33-18-14(29)8(22
    )11(26)7(3-24)31-18/h4-18
    ,24-29H,1-3,19-23H2/t4-,5
    +,6-,7-,8+,9-,10+,11-,12-
    ,13-,14-,15-,16-,17-,18+/
    m1/s1;
    NFBWMUNZOXWDAP-BXZIPUBNSA-N    		 C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3
    C(C(C(C(O3)CO)O)N)O)O)N; C1[C@H]([C@@H](
    [C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H
    ]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]
    ([C@H]([C@@H]([C@H](O3)CO)O)N)O)O)N; NC[
    C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[
    C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)
    [C@H](N)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1
    O; NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH
    ](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](N)[C
    H]3O)[CH](N)[CH](O)[CH]1O    		 TC007
    10914 8V0
    CHEMBL242948
    DB11695
    ZINC000002040854    		 2 C9 H14 N4 O3 InChI=1S/C9H14N4O3/c10-2-
    1-8(14)13-7(9(15)16)3-6-4
    -11-5-12-6/h4-5,7H,1-3,10
    H2,(H,11,12)(H,13,14)(H,1
    5,16)/t7-/m0/s1;
    CQOVPNPJLQNMDC-ZETCQYMHSA-N    		 c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN; NC
    CC(=O)N[CH](Cc1c[nH]cn1)C(O)=O; NCCC(=O)
    N[C@@H](Cc1c[nH]cn1)C(O)=O; c1c(nc[nH]1)
    CC(C(=O)O)NC(=O)CCN    		 (2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid
    10915 8V1
    CHEMBL3421731
    ZINC000231375178    		 1 C24 H25 N5 O2 InChI=1S/C24H25N5O2/c1-28
    -15-21(16-13-26-29(2)14-1
    6)20-12-19(9-10-23(20)28)
    31-18-7-5-17(6-8-18)27-24
    (30)22-4-3-11-25-22/h5-10
    ,12-15,22,25H,3-4,11H2,1-
    2H3,(H,27,30)/t22-/m0/s1;
    JTIOFEOXCFFWJI-QFIPXVFZSA-N    		 Cn1cc(cn1)c2cn(C)c3ccc(Oc4ccc(NC(=O)[CH]
    5CCCN5)cc4)cc23; Cn1cc(c2c1ccc(c2)Oc3ccc
    (cc3)NC(=O)C4CCCN4)c5cnn(c5)C; Cn1cc(c2c
    1ccc(c2)Oc3ccc(cc3)NC(=O)[C@@H]4CCCN4)c5
    cnn(c5)C; O=C(Nc4ccc(Oc2ccc3n(cc(c1cn(nc
    1)C)c3c2)C)cc4)C5NCCC5; Cn1cc(cn1)c2cn(C
    )c3ccc(Oc4ccc(NC(=O)[C@@H]5CCCN5)cc4)cc2
    3    		 (2S)-N-[4-[1-METHYL-3-(1-METHYLPYRAZOL-4-YL)INDOL-5-YL]OXYPHENYL]PYRROLIDINE-2-CARBOXAMIDE
    10916 8V2 3 C36 H42 Cl N5 O7 InChI=1S/C36H42ClN5O7/c1-
    21(43)38-27(20-23-6-3-4-7
    -26(23)37)31(44)40-18-5-1
    6-36(40)17-14-25-10-12-28
    (42(25)35(36)48)32(45)39-
    19-15-22-8-9-24-11-13-29(
    34(47)49-2)41(24)33(46)30
    (22)39/h3-4,6-9,14,17,22,
    24-25,27-30H,5,10-13,15-1
    6,18-20H2,1-2H3,(H,38,43)
    /t22-,24-,25-,27-,28-,29+
    ,30-,36+/m0/s1;
    GZPHGKMETPUDJS-UIJLVBHGSA-N    		 COC(=O)[CH]1CC[CH]2C=C[CH]3CCN([CH]3C(=O
    )N12)C(=O)[CH]4CC[CH]5C=C[C]6(CCCN6C(=O)
    [CH](Cc7ccccc7Cl)NC(C)=O)C(=O)N45; CC(=O
    )NC(Cc1ccccc1Cl)C(=O)N2CCCC23C=CC4CCC(N4
    C3=O)C(=O)N5CCC6C5C(=O)N7C(CCC7C(=O)OC)C
    =C6; CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CC
    C[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5C
    C[C@H]6[C@H]5C(=O)N7[C@H](CC[C@@H]7C(=O)
    OC)C=C6; COC(=O)[C@H]1CC[C@@H]2C=C[C@H]3
    CCN([C@@H]3C(=O)N12)C(=O)[C@@H]4CC[C@H]5
    C=C[C@]6(CCCN6C(=O)[C@H](Cc7ccccc7Cl)NC(
    C)=O)C(=O)N45    		 methyl (3~{S},7~{R},10~{R},13~{R})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylid ene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3, 7}]tridec-8-ene-13-carboxylate;
    Ac-[2-Cl-F]-[ProM-2]-[ProM-12]-OMe
    10917 8V3
    CHEMBL448301
    ZINC000001532910    		 2 C10 H16 N4 O3 InChI=1S/C10H16N4O3/c1-14
    -6-12-5-7(14)4-8(10(16)17
    )13-9(15)2-3-11/h5-6,8H,2
    -4,11H2,1H3,(H,13,15)(H,1
    6,17)/t8-/m0/s1;
    MYYIAHXIVFADCU-QMMMGPOBSA-N    		 Cn1cncc1C[CH](NC(=O)CCN)C(O)=O; Cn1cncc1
    CC(C(=O)O)NC(=O)CCN; Cn1cncc1C[C@H](NC(=
    O)CCN)C(O)=O; Cn1cncc1C[C@@H](C(=O)O)NC(
    =O)CCN    		 (2~{S})-2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid
    10918 8V4
    ZINC000065477778    		 2 C10 H11 N3 O2 InChI=1S/C10H11N3O2/c1-2-
    13-6-9(5-11-13)12-10(14)8
    -3-4-15-7-8/h3-7H,2H2,1H3
    ,(H,12,14);
    ILHOJKHFOLVBOJ-UHFFFAOYSA-N    		 CCn1cc(NC(=O)c2cocc2)cn1; CCn1cc(cn1)NC(
    =O)c2ccoc2; n1(CC)cc(cn1)NC(=O)c2ccoc2    		 N-(1-ethyl-1H-pyrazol-4-yl)furan-3-carboxamide
    10919 8V5
    CHEMBL3608889
    ZINC000473132419    		 1 C12 H13 N3 O5 S2 InChI=1S/C12H13N3O5S2/c13
    -22(17,18)10-2-1-9(21-10)
    8-7-14-11(20-8)12(16)15-3
    -5-19-6-4-15/h1-2,7H,3-6H
    2,(H2,13,17,18);
    SEWMPRFPDFLTDN-UHFFFAOYSA-N    		 N[S](=O)(=O)c1sc(cc1)c2oc(nc2)C(=O)N3CCO
    CC3; c1cc(sc1c2cnc(o2)C(=O)N3CCOCC3)S(=O
    )(=O)N    		 5-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide
    10920 8V6 3 C25 H30 O4 InChI=1S/C25H30O4/c1-18-8
    -10-21(11-9-18)7-6-14-29-
    22-16-20(3)25(28,24(4,5)1
    7-22)13-12-19(2)15-23(26)
    27/h8-13,15-16,22,28H,14,
    17H2,1-5H3,(H,26,27)/b13-
    12+,19-15-/t22-,25-/m1/s1;
    WPPIXXDTHHCJMC-CRNWAGJPSA-N    		 Cc1ccc(cc1)C#CCO[CH]2CC(C)(C)[C](O)(C=CC
    (C)=CC(O)=O)C(=C2)C; Cc1ccc(cc1)C#CCO[C@
    H]2CC([C@](C(=C2)C)(/C=C/C(=C\C(=O)O)/C)
    O)(C)C; Cc1ccc(cc1)C#CCOC2CC(C(C(=C2)C)(
    C=CC(=CC(=O)O)C)O)(C)C; Cc1ccc(cc1)C#CCO
    [C@H]2CC(C)(C)[C@@](O)(\C=C\C(C)=C/C(O)=
    O)C(=C2)C    		 (2Z,4E)-3-methyl-5-[(1S,4S)-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]-1-oxidanyl-cyclohex-2-en-1-yl]penta-2,4-dienoic acid
    10921 8V7
    CHEMBL4105386    		 2 C14 H14 N6 O S InChI=1S/C14H14N6OS/c1-9(
    2)20-8-16-19-12(20)14-17-
    10(7-22-14)13(21)18-11-5-
    3-4-6-15-11/h3-9H,1-2H3,(
    H,15,18,21);
    ZHXCEXPJHPAARV-UHFFFAOYSA-N    		 c3n(c(c2nc(C(=O)Nc1ncccc1)cs2)nn3)C(C)C;
    CC(C)n1cnnc1c2scc(n2)C(=O)Nc3ccccn3; CC
    (C)n1cnnc1c2nc(cs2)C(=O)Nc3ccccn3    		 2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]-N-(pyridin-2-yl)-1,3-thiazole-4-carboxamide
    10922 8V8
    CHEMBL3608870
    ZINC000230549273    		 2 C10 H10 N2 O3 S InChI=1S/C10H10N2O3S/c1-7
    -12-6-10(15-7)8-2-4-9(5-3
    -8)16(11,13)14/h2-6H,1H3,
    (H2,11,13,14);
    FETRXICILYMBJH-UHFFFAOYSA-N    		 Cc1oc(cn1)c2ccc(cc2)[S](N)(=O)=O; Cc1ncc
    (o1)c2ccc(cc2)S(=O)(=O)N    		 4-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide
    10923 8V9
    CHEMBL411608
    ZINC000028704133    		 1 C37 H44 N4 O7 S2 InChI=1S/C37H44N4O7S2/c1-
    37(2)33(35(47)40-31-26-12
    -8-7-11-24(26)19-29(31)43
    )41(21-50-37)36(48)32(45)
    27(17-22-9-5-4-6-10-22)39
    -34(46)28(20-49-3)38-30(4
    4)18-23-13-15-25(42)16-14
    -23/h4-16,27-29,31-33,42-
    43,45H,17-21H2,1-3H3,(H,3
    8,44)(H,39,46)(H,40,47)/t
    27-,28-,29+,31-,32-,33+/m
    0/s1;
    OONNUXMESNYHOP-ACUZRORGSA-N    		 CSC[CH](NC(=O)Cc1ccc(O)cc1)C(=O)N[CH](Cc
    2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O
    )N[CH]4[CH](O)Cc5ccccc45; CC1(C(N(CS1)C(
    =O)C(C(Cc2ccccc2)NC(=O)C(CSC)NC(=O)Cc3cc
    c(cc3)O)O)C(=O)NC4c5ccccc5CC4O)C; CC1([C
    @H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)NC(
    =O)[C@H](CSC)NC(=O)Cc3ccc(cc3)O)O)C(=O)N
    [C@H]4c5ccccc5C[C@H]4O)C; CSC[C@H](NC(=O
    )Cc1ccc(O)cc1)C(=O)N[C@@H](Cc2ccccc2)[C@
    H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4
    [C@H](O)Cc5ccccc45
    10924 8VB 1 C22 H16 I N O6 S InChI=1S/C22H16INO6S/c23-
    14-5-2-4-13(11-14)19(25)1
    7-7-8-18(31-17)20(26)24-1
    5-6-1-3-12(9-15)10-16(21(
    27)28)22(29)30/h1-9,11,16
    H,10H2,(H,24,26)(H,27,28)
    (H,29,30);
    YFWFBHQNVREQSD-UHFFFAOYSA-N    		 OC(=O)C(Cc1cccc(NC(=O)c2sc(cc2)C(=O)c3cc
    cc(I)c3)c1)C(O)=O; c1cc(cc(c1)NC(=O)c2cc
    c(s2)C(=O)c3cccc(c3)I)CC(C(=O)O)C(=O)O    		 2-[[3-[[5-(3-iodanylphenyl)carbonylthiophen-2-yl]carbonylamino]phenyl]methyl]propanedioic acid;
    JES107;
    polotyrin
    10925 8VC
    CHEMBL1208799
    ZINC000058599886    		 1 C40 H53 N5 O6 S InChI=1S/C40H53N5O6S/c1-2
    5-19-29(44(7)18-17-43(5)6
    )20-26(2)36(25)51-23-33(4
    7)41-31(21-27-13-9-8-10-1
    4-27)35(48)39(50)45-24-52
    -40(3,4)37(45)38(49)42-34
    -30-16-12-11-15-28(30)22-
    32(34)46/h8-16,19-20,31-3
    2,34-35,37,46,48H,17-18,2
    1-24H2,1-7H3,(H,41,47)(H,
    42,49)/t31-,32+,34-,35-,3
    7+/m0/s1;
    IZETWNQXMIHLNU-IVJJLKHCSA-N    		 Cc1cc(cc(c1OCC(=O)NC(Cc2ccccc2)C(C(=O)N3
    CSC(C3C(=O)NC4c5ccccc5CC4O)(C)C)O)C)N(C)
    CCN(C)C; CN(C)CCN(C)c1cc(C)c(OCC(=O)N[C@
    @H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C
    @H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45)c(C)
    c1; CN(C)CCN(C)c1cc(C)c(OCC(=O)N[CH](Cc2
    ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)
    N[CH]4[CH](O)Cc5ccccc45)c(C)c1; Cc1cc(cc
    (c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](C(=O)
    N3CSC([C@H]3C(=O)N[C@H]4c5ccccc5C[C@H]4O
    )(C)C)O)C)N(C)CCN(C)C
    10926 8VD
    ZINC000098214202    		 1 C10 H13 F3 N4 InChI=1S/C10H13F3N4/c11-1
    0(12,13)8-5-9(16-6-15-8)1
    7-7-1-3-14-4-2-7/h5-7,14H
    ,1-4H2,(H,15,16,17);
    GRSDOXXGQOHABE-UHFFFAOYSA-N    		 c1c(ncnc1NC2CCNCC2)C(F)(F)F; FC(F)(F)c1c
    c(ncn1)NC1CCNCC1; FC(F)(F)c1cc(NC2CCNCC2
    )ncn1    		 N-(piperidin-4-yl)-6-(trifluoromethyl)pyrimidin-4-amine
    10927 8VE 6 C8 H11 N3 O4 InChI=1S/C8H11N3O4/c1-11-
    3-2-9-5(7(12)13)4(3)6(10-
    11)8(14)15/h3-5,9H,2H2,1H
    3,(H,12,13)(H,14,15)/t3-,
    4-,5-/m0/s1;
    MUCHMWUQFYVYSF-YUPRTTJUSA-N    		 CN1[C@H]2CN[C@@H]([C@H]2C(=N1)C(=O)O)C(=
    O)O; CN1N=C([CH]2[CH]1CN[CH]2C(O)=O)C(O)
    =O; CN1N=C([C@H]2[C@@H]1CN[C@@H]2C(O)=O)
    C(O)=O; CN1C2CNC(C2C(=N1)C(=O)O)C(=O)O    		 (3~{a}~{R},4~{S},6~{a}~{R})-1-methyl-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-c]pyrazole-3,4-dicarboxylic acid
    10928 8VF
    CHEMBL1209499
    ZINC000058651292    		 1 C39 H51 N5 O6 S InChI=1S/C39H51N5O6S/c1-6
    -43(17-16-40)28-18-24(2)3
    5(25(3)19-28)50-22-32(46)
    41-30(20-26-12-8-7-9-13-2
    6)34(47)38(49)44-23-51-39
    (4,5)36(44)37(48)42-33-29
    -15-11-10-14-27(29)21-31(
    33)45/h7-15,18-19,30-31,3
    3-34,36,45,47H,6,16-17,20
    -23,40H2,1-5H3,(H,41,46)(
    H,42,48)/t30-,31+,33-,34-
    ,36+/m0/s1;
    QVEVEYWLPLMZQY-SQKWSBCUSA-N    		 CCN(CCN)c1cc(c(c(c1)C)OCC(=O)NC(Cc2ccccc
    2)C(C(=O)N3CSC(C3C(=O)NC4c5ccccc5CC4O)(C
    )C)O)C; CCN(CCN)c1cc(C)c(OCC(=O)N[CH](Cc
    2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O
    )N[CH]4[CH](O)Cc5ccccc45)c(C)c1; CCN(CCN
    )c1cc(c(c(c1)C)OCC(=O)N[C@@H](Cc2ccccc2)
    [C@@H](C(=O)N3CSC([C@H]3C(=O)N[C@H]4c5cc
    ccc5C[C@H]4O)(C)C)O)C; CCN(CCN)c1cc(C)c(
    OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3
    CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5c
    cccc45)c(C)c1
    10929 8VG 1 C31 H33 F3 N6 O6 S InChI=1S/C31H33F3N6O6S/c1
    -2-17-36-29(46)26(19-11-1
    5-22(41)16-12-19)38-28(45
    )23(6-3-4-18-35-24(47)7-5
    -8-25(42)43)37-27(44)20-9
    -13-21(14-10-20)30(39-40-
    30)31(32,33)34/h1,9-16,23
    ,26,41H,3-8,17-18H2,(H,35
    ,47)(H,36,46)(H,37,44)(H,
    38,45)(H,42,43)/t23-,26-/
    m0/s1;
    BSPJSERNTAGWAV-OZXSUGGESA-N    		 C#CCNC(=O)C(c1ccc(cc1)O)NC(=O)C(CCCCNC(=
    S)CCCC(=O)O)NC(=O)c2ccc(cc2)C3(N=N3)C(F)
    (F)F; C#CCNC(=O)[C@H](c1ccc(cc1)O)NC(=O)
    [C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)c2ccc(cc
    2)C3(N=N3)C(F)(F)F; OC(=O)CCCC(=S)NCCCC[
    CH](NC(=O)c1ccc(cc1)C2(N=N2)C(F)(F)F)C(=
    O)N[CH](C(=O)NCC#C)c3ccc(O)cc3; OC(=O)CC
    CC(=S)NCCCC[C@H](NC(=O)c1ccc(cc1)C2(N=N2
    )C(F)(F)F)C(=O)N[C@H](C(=O)NCC#C)c3ccc(O
    )cc3    		 5-[[(5~{S})-6-[[(1~{S})-1-(4-hydroxyphenyl)-2-oxidanylidene-2-(prop-2-ynylamino)ethyl]amino]-6-oxidanylidene-5-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]carbonylamino]hexyl]amino]-5-sulfanylidene-pentanoic acid
    10930 8VH
    CHEMBL286727
    ZINC000000968281    		 0 C8 H10 InChI=1S/C8H10/c1-7-4-3-5
    -8(2)6-7/h3-6H,1-2H3;
    IVSZLXZYQVIEFR-UHFFFAOYSA-N    		 Cc1cccc(c1)C; Cc1cccc(C)c1 1,3-dimethylbenzene
    10931 8VI
    CHEMBL3827932
    ZINC000584905514    		 1 C24 H31 N5 O3 InChI=1S/C24H31N5O3/c1-6-
    28(23(30)17-9-7-8-10-22(1
    7)32-5)20-13-18-19(27(4)2
    4(31)26(18)3)14-21(20)29-
    12-11-25-15-16(29)2/h7-10
    ,13-14,16,25H,6,11-12,15H
    2,1-5H3/t16-/m1/s1;
    WFXIHQFRQPGCCR-MRXNPFEDSA-N    		 CCN(c1cc2c(cc1N3CCNC[C@H]3C)N(C(=O)N2C)C
    )C(=O)c4ccccc4OC; CCN(C(=O)c1ccccc1OC)c2
    cc3N(C)C(=O)N(C)c3cc2N4CCNC[C@H]4C; CCN(
    c1cc2c(cc1N3CCNCC3C)N(C(=O)N2C)C)C(=O)c4
    ccccc4OC; CCN(C(=O)c1ccccc1OC)c2cc3N(C)C
    (=O)N(C)c3cc2N4CCNC[CH]4C    		 N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxidanylidene-benzimidazol-5-yl]-N-ethyl-2-methoxy-benzamide
    10932 8VJ
    CHEMBL3736592
    ZINC000263620992    		 7 C19 H21 N3 O InChI=1S/C19H21N3O/c1-22(
    2)12-14-4-8-17(9-5-14)23-
    13-15-3-6-16-7-10-19(20)2
    1-18(16)11-15/h3-11H,12-1
    3H2,1-2H3,(H2,20,21);
    RSUBEKFHYBPGDT-UHFFFAOYSA-N    		 CN(C)Cc1ccc(cc1)OCc2ccc3ccc(nc3c2)N; CN(
    C)Cc1ccc(OCc2ccc3ccc(N)nc3c2)cc1    		 7-[[4-[(dimethylamino)methyl]phenoxy]methyl]quinolin-2-amine
    10933 8VK 2 C39 H48 Cl N5 O7 InChI=1S/C39H48ClN5O7/c1-
    4-24-22-32(37(50)52-5-2)4
    5-30(24)13-11-25-16-20-42
    (33(25)36(45)49)35(48)31-
    14-12-27-15-18-39(38(51)4
    4(27)31)17-8-19-43(39)34(
    47)29(41-23(3)46)21-26-9-
    6-7-10-28(26)40/h6-7,9-11
    ,13,15,18,24-25,27,29-33H
    ,4-5,8,12,14,16-17,19-22H
    2,1-3H3,(H,41,46)/t24-,25
    +,27+,29+,30+,31+,32+,33+
    ,39-/m1/s1;
    UDCSMDQSVHUJOU-FHKBVFMSSA-N    		 CCOC(=O)[CH]1C[CH](CC)[CH]2C=C[CH]3CCN([
    CH]3C(=O)N12)C(=O)[CH]4CC[CH]5C=C[C]6(CC
    CN6C(=O)[CH](Cc7ccccc7Cl)NC(C)=O)C(=O)N4
    5; CCOC(=O)[C@@H]1C[C@@H](CC)[C@@H]2C=C[
    C@H]3CCN([C@@H]3C(=O)N12)C(=O)[C@@H]4CC[
    C@H]5C=C[C@]6(CCCN6C(=O)[C@H](Cc7ccccc7C
    l)NC(C)=O)C(=O)N45; CC[C@@H]1C[C@H](N2[C
    @H]1C=C[C@H]3CCN([C@@H]3C2=O)C(=O)[C@@H]
    4CC[C@@H]5N4C(=O)[C@@]6(CCCN6C(=O)[C@H](
    Cc7ccccc7Cl)NC(=O)C)C=C5)C(=O)OCC; CCC1C
    C(N2C1C=CC3CCN(C3C2=O)C(=O)C4CCC5N4C(=O)
    C6(CCCN6C(=O)C(Cc7ccccc7Cl)NC(=O)C)C=C5)
    C(=O)OCC    		 ethyl (3~{S},7~{R},10~{R},11~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-11-ethyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylate
    10934 8VL 1 C24 H21 Br N2 O3 InChI=1S/C24H21BrN2O3/c1-
    15(18-11-12-21(25)20-7-3-
    2-6-19(18)20)24(30)27-22-
    13-16(14-26)9-10-17(22)5-
    4-8-23(28)29/h2-3,6-7,9-1
    3,15H,4-5,8H2,1H3,(H,27,3
    0)(H,28,29)/t15-/m1/s1;
    MCJIJRUBPRBSIT-OAHLLOKOSA-N    		 CC(c1ccc(c2c1cccc2)Br)C(=O)Nc3cc(ccc3CCC
    C(=O)O)C#N; C[C@H](c1ccc(c2c1cccc2)Br)C(
    =O)Nc3cc(ccc3CCCC(=O)O)C#N; C[C@@H](C(=O
    )Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(Br)c3cccc
    c23; C[CH](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)
    c2ccc(Br)c3ccccc23    		 4-[2-[[(2R)-2-(4-bromanylnaphthalen-1-yl)propanoyl]amino]-4-cyano-phenyl]butanoic acid
    10935 8VM 1 C25 H35 N5 O3 S InChI=1S/C25H35N5O3S/c1-8
    -25(9-2,17-10-11-18(15(3)
    12-17)33-14-19(31)24(5,6)
    7)20-13-16(4)21(34-20)22(
    32)26-23-27-29-30-28-23/h
    10-13,19,31H,8-9,14H2,1-7
    H3,(H2,26,27,28,29,30,32)
    /t19-/m1/s1;
    XZOVDHKWBOZRPS-LJQANCHMSA-N    		 C(c2c(cc(C(c1ccc(c(c1)C)OCC(C(C)(C)C)O)(
    CC)CC)s2)C)(Nc3nnnn3)=O; CCC(CC)(c1sc(c(
    C)c1)C(=O)Nc2[nH]nnn2)c3ccc(OC[C@@H](O)C
    (C)(C)C)c(C)c3; CCC(CC)(c1sc(c(C)c1)C(=O
    )Nc2[nH]nnn2)c3ccc(OC[CH](O)C(C)(C)C)c(C
    )c3; CCC(CC)(c1ccc(c(c1)C)OCC(C(C)(C)C)O
    )c2cc(c(s2)C(=O)Nc3[nH]nnn3)C; CCC(CC)(c
    1ccc(c(c1)C)OC[C@H](C(C)(C)C)O)c2cc(c(s2
    )C(=O)Nc3[nH]nnn3)C    		 5-(3-{4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-3-methyl-N-(1H-tetrazol-5-yl)thiophene-2-carboxamide
    10936 8VN
    CHEMBL125440    		 5 C7 H8 N2 O5 InChI=1S/C7H8N2O5/c10-6(1
    1)4-3-2(1-8-4)14-9-5(3)7(
    12)13/h2-4,8H,1H2,(H,10,1
    1)(H,12,13)/t2-,3-,4-/m0/
    s1;
    JMTZNIDIUDLCMK-HZLVTQRSSA-N    		 C1C2C(C(N1)C(=O)O)C(=NO2)C(=O)O; OC(=O)[
    CH]1NC[CH]2ON=C([CH]12)C(O)=O; OC(=O)[C@
    H]1NC[C@@H]2ON=C([C@H]12)C(O)=O; C1[C@H]
    2[C@@H]([C@H](N1)C(=O)O)C(=NO2)C(=O)O    		 (3~{a}~{S},4~{S},6~{a}~{R})-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid
    10937 8VO
    CHEMBL394360
    ZINC000028704123    		 1 C37 H45 N5 O6 S2 InChI=1S/C37H45N5O6S2/c1-
    37(2)33(35(47)41-31-26-12
    -8-7-11-24(26)19-29(31)43
    )42(21-50-37)36(48)32(45)
    27(17-22-9-5-4-6-10-22)40
    -34(46)28(20-49-3)39-30(4
    4)18-23-13-15-25(38)16-14
    -23/h4-16,27-29,31-33,43,
    45H,17-21,38H2,1-3H3,(H,3
    9,44)(H,40,46)(H,41,47)/t
    27-,28-,29+,31-,32-,33+/m
    0/s1;
    RYWMWBDZOSPVOM-ACUZRORGSA-N    		 CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2cccc
    c2)NC(=O)[C@H](CSC)NC(=O)Cc3ccc(cc3)N)O)
    C(=O)N[C@H]4c5ccccc5C[C@H]4O)C; CSC[C@H]
    (NC(=O)Cc1ccc(N)cc1)C(=O)N[C@@H](Cc2cccc
    c2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[
    C@@H]4[C@H](O)Cc5ccccc45; CC1(C(N(CS1)C(
    =O)C(C(Cc2ccccc2)NC(=O)C(CSC)NC(=O)Cc3cc
    c(cc3)N)O)C(=O)NC4c5ccccc5CC4O)C; CSC[CH
    ](NC(=O)Cc1ccc(N)cc1)C(=O)N[CH](Cc2ccccc
    2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)N[CH]
    4[CH](O)Cc5ccccc45
    10938 8VP
    CHEMBL3260505
    DB12345
    ZINC000073069252    		 1 C22 H24 N8 O S InChI=1S/C22H24N8OS/c1-2-
    16-11-23-22(24-12-16)29-9
    -7-17(8-10-29)21-26-18(14
    -32-21)13-31-20-5-3-19(4-
    6-20)30-15-25-27-28-30/h3
    -6,11-12,14-15,17H,2,7-10
    ,13H2,1H3;
    NFTMKHWBOINJGM-UHFFFAOYSA-N    		 CCc1cnc(nc1)N2CCC(CC2)c3nc(cs3)COc4ccc(c
    c4)n5cnnn5; CCc1cnc(nc1)N2CCC(CC2)c3scc(
    COc4ccc(cc4)n5cnnn5)n3    		 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(1,2,3,4-tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;
    MBX-2982
    10939 8VR
    DB04386
    ZINC000053683520    		 2 C9 H14 O8 InChI=1S/C9H14O8/c1-9(8(1
    3)14)15-2-3-6(17-9)4(10)5
    (11)7(12)16-3/h3-7,10-12H
    ,2H2,1H3,(H,13,14)/t3-,4-
    ,5-,6+,7-,9-/m1/s1;
    QVVFNJUJKXWFAU-CECBSOHTSA-N    		 CC1(OCC2C(O1)C(C(C(O2)O)O)O)C(=O)O; C[C]
    1(OC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O1)C
    (O)=O; C[C@]1(OC[C@H]2O[C@@H](O)[C@H](O)
    [C@@H](O)[C@H]2O1)C(O)=O; C[C@]1(OC[C@@H
    ]2[C@H](O1)[C@@H]([C@H]([C@@H](O2)O)O)O)
    C(=O)O    		 (2R,4aR,6R,7R,8R,8aR)-2-methyl-6,7,8-tris(oxidanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
    10940 8VS 1 C34 H39 Br N4 O4 InChI=1S/C34H39BrN4O4/c1-
    37-32(41)28(21-23-9-8-14-
    27(35)19-23)38-33(42)29(2
    0-22-15-17-26(18-16-22)31
    (36)40)39-34(43)30(24-10-
    4-2-5-11-24)25-12-6-3-7-1
    3-25/h2,4-5,8-11,14-19,25
    ,28-30H,3,6-7,12-13,20-21
    H2,1H3,(H2,36,40)(H,37,41
    )(H,38,42)(H,39,43)/t28-,
    29-,30-/m0/s1;
    MZHSBVCCCRUZKX-DTXPUJKBSA-N    		 CNC(=O)C(Cc1cccc(c1)Br)NC(=O)C(Cc2ccc(cc
    2)C(=O)N)NC(=O)C(c3ccccc3)C4CCCCC4; CNC(
    =O)[C@H](Cc1cccc(Br)c1)NC(=O)[C@H](Cc2cc
    c(cc2)C(N)=O)NC(=O)[C@H](C3CCCCC3)c4cccc
    c4; CNC(=O)[CH](Cc1cccc(Br)c1)NC(=O)[CH]
    (Cc2ccc(cc2)C(N)=O)NC(=O)[CH](C3CCCCC3)c
    4ccccc4; N(C(C(c1ccccc1)C2CCCCC2)=O)C(C(
    =O)NC(C(=O)NC)Cc3cc(ccc3)Br)Cc4ccc(cc4)C
    (=O)N; CNC(=O)[C@H](Cc1cccc(c1)Br)NC(=O)
    [C@H](Cc2ccc(cc2)C(=O)N)NC(=O)[C@@H](c3c
    cccc3)C4CCCCC4    		 4-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phenylalanyl-3-bromo-N-methyl-L-phenylalaninamide
    10941 8VT 1 C30 H40 N2 O13 InChI=1S/C30H40N2O13/c1-1
    5(35)31-29-22(32-28(39)17
    -7-5-9-19(11-17)41-3)24(3
    7)26(21(13-34)43-29)45-30
    -25(38)27(23(36)20(12-33)
    44-30)42-14-16-6-4-8-18(1
    0-16)40-2/h4-11,20-27,29-
    30,33-34,36-38H,12-14H2,1
    -3H3,(H,31,35)(H,32,39)/t
    20-,21-,22-,23+,24-,25-,2
    6-,27+,29-,30+/m1/s1;
    VTZBJCHPYLXRLF-QDEUOWLDSA-N    		 CC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O
    1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)
    CO)O)OCc3cccc(c3)OC)O)O)NC(=O)c4cccc(c4)
    OC; COc1cccc(CO[CH]2[CH](O)[CH](CO)O[CH]
    (O[CH]3[CH](O)[CH](NC(=O)c4cccc(OC)c4)[C
    H](NC(C)=O)O[CH]3CO)[CH]2O)c1; COc1cccc(
    CO[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H
    ]3[C@H](O)[C@@H](NC(=O)c4cccc(OC)c4)[C@H
    ](NC(C)=O)O[C@@H]3CO)[C@@H]2O)c1; CC(=O)
    NC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OCc3
    cccc(c3)OC)O)O)NC(=O)c4cccc(c4)OC
    10942 8VU
    CHEMBL1779710
    DB12625
    ZINC000068267685    		 4 C19 H26 F3 N3 O3 InChI=1S/C19H26F3N3O3/c1-
    19(2,3)28-10-16-18(27)24-
    4-5-25(16)17(26)8-12(23)6
    -11-7-14(21)15(22)9-13(11
    )20/h7,9,12,16H,4-6,8,10,
    23H2,1-3H3,(H,24,27)/t12-
    ,16-/m1/s1;
    LCDDAGSJHKEABN-MLGOLLRUSA-N    		 CC(C)(C)OC[C@H]1N(CCNC1=O)C(=O)C[C@H](N)
    Cc2cc(F)c(F)cc2F; CC(C)(C)OC[C@@H]1C(=O)
    NCCN1C(=O)C[C@@H](Cc2cc(c(cc2F)F)F)N; CC
    (C)(C)OC[CH]1N(CCNC1=O)C(=O)C[CH](N)Cc2c
    c(F)c(F)cc2F; C(CC(Cc1c(cc(c(c1)F)F)F)N)
    (N2C(COC(C)(C)C)C(NCC2)=O)=O; CC(C)(C)OC
    C1C(=O)NCCN1C(=O)CC(Cc2cc(c(cc2F)F)F)N    		 (R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butoxymethyl)piperazine-2-one
    10943 8VV 4 C12 H21 N4 O5 S InChI=1S/C12H20N4O5S/c1-1
    6(2,3)9(11(19)20)4-7-5-14
    -12(15-7)22(21)6-8(13)10(
    17)18/h5,8-9H,4,6,13H2,1-
    3H3,(H2-,14,15,17,18,19,2
    0)/p+1/t8-,9-,22+/m0/s1;
    CSTNDZVKJNPMIG-YWHIBEFZSA-O    		 C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)[S@](=O)C
    [C@@H](C(=O)O)N)C(=O)O; C[N+](C)(C)[CH](
    Cc1c[nH]c(n1)[S](=O)C[CH](N)C(O)=O)C(O)=
    O; C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)[S@](=
    O)C[C@H](N)C(O)=O)C(O)=O; C[N+](C)(C)C(C
    c1c[nH]c(n1)S(=O)CC(C(=O)O)N)C(=O)O; O=S
    (CC(N)C(=O)O)c1nc(CC(C(=O)O)[N+](C)(C)C)
    c[NH]1    		 (1S)-2-{2-[(R)-(2R)-2-amino-2-carboxyethanesulfinyl]-1H-imidazol-4-yl}-1-carboxy-N,N,N-trimethylethan-1-aminium
    10944 8VW 1 C22 H32 N2 O12 InChI=1S/C22H32N2O12/c1-9
    (27)23-21-14(24-20(32)10-
    4-3-5-11(6-10)33-2)16(29)
    19(13(8-26)34-21)36-22-18
    (31)17(30)15(28)12(7-25)3
    5-22/h3-6,12-19,21-22,25-
    26,28-31H,7-8H2,1-2H3,(H,
    23,27)(H,24,32)/t12-,13-,
    14-,15+,16-,17+,18-,19-,2
    1-,22+/m1/s1;
    SQNUIUJICOQQJY-NQSBSUMMSA-N    		 CC(=O)NC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)
    O)O)O)O)NC(=O)c3cccc(c3)OC; COc1cccc(c1)
    C(=O)N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@
    H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](CO)
    O[C@H]2NC(C)=O; COc1cccc(c1)C(=O)N[CH]2[
    CH](O)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)
    [CH]3O)[CH](CO)O[CH]2NC(C)=O; CC(=O)N[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
    )NC(=O)c3cccc(c3)OC    		 ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-acetamido-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-3-yl]-3-methoxy-benzamide
    10945 8VX
    CHEMBL4216497    		 1 C24 H30 Cl N5 O5 S InChI=1S/C24H30ClN5O5S/c1
    -29(2)28-22-14-30(15-23(3
    1)27-19-6-5-7-20(12-19)36
    (4,33)34)24(32)17(13-26-2
    2)10-16-11-18(25)8-9-21(1
    6)35-3/h5-9,11-12,17H,10,
    13-15H2,1-4H3,(H,26,28)(H
    ,27,31)/t17-/m1/s1;
    NWZUZBYLXNQLIF-QGZVFWFLSA-N    		 CN(C)/N=C\1/CN(C(=O)[C@@H](CN1)Cc2cc(ccc
    2OC)Cl)CC(=O)Nc3cccc(c3)S(=O)(=O)C; COc1
    ccc(Cl)cc1C[CH]2CNC(CN(CC(=O)Nc3cccc(c3)
    [S](C)(=O)=O)C2=O)=NN(C)C; COc1ccc(Cl)cc
    1C[C@@H]2CN\C(CN(CC(=O)Nc3cccc(c3)[S](C)
    (=O)=O)C2=O)=N/N(C)C; CN(C)N=C1CN(C(=O)C
    (CN1)Cc2cc(ccc2OC)Cl)CC(=O)Nc3cccc(c3)S(
    =O)(=O)C    		 (R)-2-(6-(5-chloro-2-methoxybenzyl)-3-(2,2-dimethylhydrazono)-7-oxo-1,4-diazepan-1-yl)-N-(3-(methylsulfonyl)phenyl)acetamide;
    2-[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]-N-(3-methylsulfonylphenyl)ethanamide
    10946 8VY
    ZINC000000162204    		 0 C8 H8 Br2 InChI=1S/C8H8Br2/c9-5-7-2
    -1-3-8(4-7)6-10/h1-4H,5-6
    H2;
    OXHOPZLBSSTTBU-UHFFFAOYSA-N    		 BrCc1cccc(CBr)c1; c1cc(cc(c1)CBr)CBr 1,3-bis(bromomethyl)benzene;
    alpha,alpha'-dibromo-m-xylene
    10947 8W0 1 C24 H32 N4 O3 InChI=1S/C24H32N4O3/c1-3-
    10-31-24(30)27-8-9-28(16(
    2)15-27)23(29)20-7-6-19-1
    2-18-5-4-17(14-25)11-21(1
    8)26-22(19)13-20/h6-7,12-
    13,16-17H,3-5,8-11,14-15,
    25H2,1-2H3/t16-,17+/m0/s1;
    SKXOWPNKAZGYJW-DLBZAZTESA-N    		 CCCOC(=O)N1CCN([C@H](C1)C)C(=O)c2ccc3cc4
    c(nc3c2)C[C@@H](CC4)CN; CCCOC(=O)N1CCN([
    C@@H](C)C1)C(=O)c2ccc3cc4CC[C@@H](CN)Cc4
    nc3c2; CCCOC(=O)N1CCN(C(C1)C)C(=O)c2ccc3
    cc4c(nc3c2)CC(CC4)CN; CCCOC(=O)N1CCN([CH
    ](C)C1)C(=O)c2ccc3cc4CC[CH](CN)Cc4nc3c2    		 propyl (3~{S})-4-[[(6~{R})-6-(aminomethyl)-5,6,7,8-tetrahydroacridin-3-yl]carbonyl]-3-methyl-piperazine-1-carboxylate
    10948 8W1
    ZINC000071790059    		 4 C9 H7 F3 N2 O InChI=1S/C9H7F3N2O/c1-5-3
    -14-4-6(9(10,11)12)2-7(14
    )8(15)13-5/h2-4H,1H3,(H,1
    3,15);
    DYHQRCYZMPRXNH-UHFFFAOYSA-N    		 FC(F)(F)c1cn2C=C(C)NC(=O)c2c1; CC1=Cn2cc
    (cc2C(=O)N1)C(F)(F)F    		 (5S)-3-methyl-7-(trifluoromethyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
    10949 8W2
    CHEMBL533514
    ZINC000004830980    		 1 C20 H19 Cl2 N5 O InChI=1S/C20H19Cl2N5O/c21
    -12-8-16(22)15-10-13(25-1
    8(15)9-12)11-23-6-3-7-24-
    20-26-17-5-2-1-4-14(17)19
    (28)27-20/h1-2,4-5,8-10,2
    3,25H,3,6-7,11H2,(H2,24,2
    6,27,28);
    NMEFYZKHRBDWLZ-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)NC(=N2)NCCCNCc3cc4c([nH]
    3)cc(cc4Cl)Cl; Clc1cc(Cl)c2cc(CNCCCNC3=N
    c4ccccc4C(=O)N3)[nH]c2c1    		 2-[3-[[4,6-bis(chloranyl)-1~{H}-indol-2-yl]methylamino]propylamino]-3~{H}-quinazolin-4-one
    10950 8W3
    CHEMBL4206099
    ZINC000169707613    		 1 C30 H32 Cl N5 O6 InChI=1S/C30H32ClN5O6/c1-
    3-25(18-9-11-23(29(38)39)
    24(32)15-18)34-30(40)36-1
    7-27(35-42-22-7-5-4-6-8-2
    2)33-16-20(28(36)37)13-19
    -14-21(31)10-12-26(19)41-
    2/h4-12,14-15,20,25H,3,13
    ,16-17,32H2,1-2H3,(H,33,3
    5)(H,34,40)(H,38,39)/t20-
    ,25-/m1/s1;
    LHASZEBEQGPCFM-CJFMBICVSA-N    		 CCC(c1ccc(c(c1)N)C(=O)O)NC(=O)N2CC(=NOc3
    ccccc3)NCC(C2=O)Cc4cc(ccc4OC)Cl; CC[C@@H
    ](NC(=O)N1CC(/NC[C@@H](Cc2cc(Cl)ccc2OC)C
    1=O)=N/Oc3ccccc3)c4ccc(C(O)=O)c(N)c4; CC
    [CH](NC(=O)N1CC(NC[CH](Cc2cc(Cl)ccc2OC)C
    1=O)=NOc3ccccc3)c4ccc(C(O)=O)c(N)c4; CC[
    C@H](c1ccc(c(c1)N)C(=O)O)NC(=O)N2C/C(=N/
    Oc3ccccc3)/NC[C@H](C2=O)Cc4cc(ccc4OC)Cl    		 2-amino-4-((R)-1-((R,Z)-6-(5-chloro-2-methoxybenzyl)-7-oxo-3-(phenoxyimino)-1,4-diazepane-1-carboxamido)propyl)benzoic acid;
    2-azanyl-4-[(1R)-1-[[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-7-oxidanylidene-3-phenoxyimino-1,4-diazepan-1-yl] carbonylamino]propyl]benzoic acid
    10951 8W4
    CHEMBL4065655    		 3 C36 H43 N5 O5 S InChI=1S/C36H43N5O5S/c1-5
    -26-22-41-23-36(2,3)47(45
    ,46)39(4)30-20-27(19-28(2
    6)32(30)41)34(43)38-29(18
    -24-12-8-6-9-13-24)33(42)
    31-35(44)40(17-16-37-31)2
    1-25-14-10-7-11-15-25/h6-
    15,19-20,22,29,31,33,37,4
    2H,5,16-18,21,23H2,1-4H3,
    (H,38,43)/t29-,31-,33-/m0
    /s1;
    WBWSVNAKBNLSOJ-WXWREJFYSA-N    		 CCc1cn2c3c1cc(cc3N(S(=O)(=O)C(C2)(C)C)C)
    C(=O)NC(Cc4ccccc4)C(C5C(=O)N(CCN5)Cc6ccc
    cc6)O; c1c(cccc1)CC(NC(=O)c2cc4c3c(c2)c(
    CC)cn3CC(S(=O)(N4C)=O)(C)C)C(C6NCCN(Cc5c
    cccc5)C6=O)O; CCc1cn2c3c1cc(cc3N(S(=O)(=
    O)C(C2)(C)C)C)C(=O)N[C@@H](Cc4ccccc4)[C@
    @H]([C@H]5C(=O)N(CCN5)Cc6ccccc6)O; CCc1c
    n2CC(C)(C)[S](=O)(=O)N(C)c3cc(cc1c23)C(=
    O)N[C@@H](Cc4ccccc4)[C@H](O)[C@@H]5NCCN(
    Cc6ccccc6)C5=O; CCc1cn2CC(C)(C)[S](=O)(=
    O)N(C)c3cc(cc1c23)C(=O)N[CH](Cc4ccccc4)[
    CH](O)[CH]5NCCN(Cc6ccccc6)C5=O    		 N-{(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-3-phenylpropan-2-yl}-7-ethyl-1,3,3-trimethyl-2,2-dioxo-1,2,3,4-tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide
    10952 8W5
    CHEMBL2110662
    ZINC000003938751    		 1 C25 H34 O6 InChI=1S/C25H34O6/c1-4-5-
    21-30-20-11-17-16-7-6-14-
    10-15(27)8-9-23(14,2)22(1
    6)18(28)12-24(17,3)25(20,
    31-21)19(29)13-26/h8-10,1
    6-18,20-22,26,28H,4-7,11-
    13H2,1-3H3/t16-,17-,18-,2
    0+,21+,22+,23-,24-,25+/m0
    /s1;
    VOVIALXJUBGFJZ-VXKMTNQYSA-N    		 CCC[CH]1O[CH]2C[CH]3[CH]4CCC5=CC(=O)C=C[
    C]5(C)[CH]4[CH](O)C[C]3(C)[C]2(O1)C(=O)C
    O; CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=
    CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@
    ]2(O1)C(=O)CO)C)O)C; CCC[C@@H]1O[C@@H]2C
    [C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]
    4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO; CC
    CC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O
    1)C(=O)CO)C)O)C    		 (1~{S},2~{S},4~{R},6~{R},8~{S},9~{S},11~{S},12~{S},13~{R})-9,13-dimethyl-11-oxidanyl-8-(2-oxidanylethanoyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one
    10953 8W6
    CHEMBL4216202    		 1 C26 H31 Cl N4 O6 InChI=1S/C26H31ClN4O6/c1-
    4-21(16-6-8-17(9-7-16)25(
    33)34)29-26(35)31-15-23(3
    0-37-5-2)28-14-19(24(31)3
    2)12-18-13-20(27)10-11-22
    (18)36-3/h6-11,13,19,21H,
    4-5,12,14-15H2,1-3H3,(H,2
    8,30)(H,29,35)(H,33,34)/t
    19-,21-/m1/s1;
    ZHZSQRPEOXQFJC-TZIWHRDSSA-N    		 CCC(c1ccc(cc1)C(=O)O)NC(=O)N2CC(=NOCC)NC
    C(C2=O)Cc3cc(ccc3OC)Cl; CCON=C1CN(C(=O)N
    [CH](CC)c2ccc(cc2)C(O)=O)C(=O)[CH](CN1)C
    c3cc(Cl)ccc3OC; CC[C@H](c1ccc(cc1)C(=O)O
    )NC(=O)N2C/C(=N/OCC)/NC[C@H](C2=O)Cc3cc(
    ccc3OC)Cl; CCO\N=C/1CN(C(=O)N[C@H](CC)c2
    ccc(cc2)C(O)=O)C(=O)[C@@H](CN/1)Cc3cc(Cl
    )ccc3OC    		 4-((R)-1-((R,Z)-6-(5-chloro-2-methoxybenzyl)-3-(ethoxyimino)-7-oxo-1,4-diazepane-1-carboxamido)propyl)benzoic acid;
    4-[(1R)-1-[[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-ethoxyimino-7-oxidanylidene-1,4-diazepan-1-yl]carbonylamino]propyl]benzoic acid
    10954 8W7
    CHEMBL3989927
    DB12101
    ZINC000118417658    		 9 C25 H27 N3 O5 InChI=1S/C25H27N3O5/c29-2
    3-9-8-21(24(30)26-23)28-1
    5-20-19(25(28)31)2-1-3-22
    (20)33-16-18-6-4-17(5-7-1
    8)14-27-10-12-32-13-11-27
    /h1-7,21H,8-16H2,(H,26,29
    ,30)/t21-/m0/s1;
    IXZOHGPZAQLIBH-NRFANRHFSA-N    		 c1cc(c2c(c1)C(N(C2)C3C(NC(CC3)=O)=O)=O)O
    Cc5ccc(CN4CCOCC4)cc5; c1cc2c(c(c1)OCc3cc
    c(cc3)CN4CCOCC4)CN(C2=O)C5CCC(=O)NC5=O;
    O=C1CC[CH](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)
    cccc3C2=O)C(=O)N1; c1cc2c(c(c1)OCc3ccc(c
    c3)CN4CCOCC4)CN(C2=O)[C@H]5CCC(=O)NC5=O;
    O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc
    4)cccc3C2=O)C(=O)N1    		 (3S)-3-[4-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione
    10955 8W8
    CHEMBL4072756
    DB12280
    ZINC000095616569    		 1 C25 H21 F4 N3 O3 InChI=1S/C25H21F4N3O3/c1-
    15(31-24(33)25(27,28)29)2
    3(16-4-3-5-20(12-16)34-2)
    35-21-10-11-22-17(13-21)1
    4-30-32(22)19-8-6-18(26)7
    -9-19/h3-15,23H,1-2H3,(H,
    31,33)/t15-,23-/m0/s1;
    FCNQMDSJHADDFT-WNSKOXEYSA-N    		 COc1cccc(c1)[CH](Oc2ccc3n(ncc3c2)c4ccc(F
    )cc4)[CH](C)NC(=O)C(F)(F)F; CC(C(c1cccc(
    c1)OC)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)
    C(F)(F)F; C[C@@H]([C@@H](c1cccc(c1)OC)Oc
    2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C(F)(F)F
    ; COc1cccc(c1)[C@@H](Oc2ccc3n(ncc3c2)c4c
    cc(F)cc4)[C@H](C)NC(=O)C(F)(F)F    		 2,2,2-tris(fluoranyl)-~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]ethanamide
    10956 8W9
    ZINC000000215305    		 1 C10 H13 N3 O InChI=1S/C10H13N3O/c1-12-
    8-4-3-7(6-11)5-9(8)13(2)1
    0(12)14/h3-5H,6,11H2,1-2H
    3;
    GDVGETHSXBLPHM-UHFFFAOYSA-N    		 CN1c2ccc(cc2N(C1=O)C)CN; CN1C(=O)N(C)c2c
    c(CN)ccc12    		 5-(aminomethyl)-1,3-dimethyl-benzimidazol-2-one
    10957 8WA
    CHEMBL4088962    		 1 C18 H19 Cl3 N6 InChI=1S/C18H19Cl3N6/c1-2
    7(18-24-14-2-3-15(21)25-1
    7(14)26-18)7-6-22-13-4-5-
    23-16-11(13)8-10(19)9-12(
    16)20/h2-3,8-9,13,22-23H,
    4-7H2,1H3,(H,24,25,26)/t1
    3-/m1/s1;
    XBDCSRQKOZIJKF-CYBMUJFWSA-N    		 CN(CCNC1CCNc2c1cc(cc2Cl)Cl)c3[nH]c4ccc(n
    c4n3)Cl; CN(CCN[CH]1CCNc2c(Cl)cc(Cl)cc12
    )c3[nH]c4ccc(Cl)nc4n3; CN(CCN[C@@H]1CCNc
    2c1cc(cc2Cl)Cl)c3[nH]c4ccc(nc4n3)Cl; CN(
    CCN[C@@H]1CCNc2c(Cl)cc(Cl)cc12)c3[nH]c4c
    cc(Cl)nc4n3; Clc1ccc2c(n1)nc(n2)N(C)CCNC
    3c4c(NCC3)c(cc(c4)Cl)Cl    		 N~1~-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N~2~-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N~1~-methylethane-1,2-diamine
    10958 8WB
    CHEMBL79720    		 6 C17 H18 O5 InChI=1S/C17H18O5/c1-19-1
    4-9-6-11(5-8-13(14)18)12-
    7-10-15(20-2)17(22-4)16(1
    2)21-3/h5-10H,1-4H3;
    QIMGSZURBOTPMW-UHFFFAOYSA-N    		 COC1=CC=C(C=CC1=O)c2ccc(OC)c(OC)c2OC; CO
    c1ccc(c(c1OC)OC)C2=CC=C(C(=O)C=C2)OC    		 2-methoxy-5-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
    10959 8WC
    CHEMBL3759201
    ZINC000653703179    		 1 C25 H25 N3 O InChI=1S/C25H25N3O/c1-18-
    2-6-22(7-3-18)25-24(21-8-
    4-19(15-26)5-9-21)14-23(1
    6-28-25)29-17-20-10-12-27
    -13-11-20/h2-9,14,16,20,2
    7H,10-13,17H2,1H3;
    JQPWKVGXPWCDEE-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2ncc(OCC3CCNCC3)cc2c4ccc(cc4
    )C#N; Cc1ccc(cc1)c2c(cc(cn2)OCC3CCNCC3)c
    4ccc(cc4)C#N    		 4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)pyridin-3-yl]benzenecarbonitrile
    10960 8WD 1 C20 H30 N4 O4 S InChI=1S/C20H30N4O4S/c21-
    13-3-7-17(8-4-13)29(26,27
    )24-15-5-6-16(24)10-14(9-
    15)22-20(25)18-11-19(28-2
    3-18)12-1-2-12/h11-17H,1-
    10,21H2,(H,22,25)/t13-,14
    -,15+,16-,17-;
    JYZQPJRVTADXNE-BSBCAUIJSA-N    		 c1c(onc1C(=O)NC2CC3CCC(C2)N3S(=O)(=O)C4C
    CC(CC4)N)C5CC5; N[CH]1CC[CH](CC1)[S](=O)
    (=O)N2[CH]3CC[CH]2C[CH](C3)NC(=O)c4cc(on
    4)C5CC5; NC1CCC(CC1)S(=O)(=O)N2C3CCC2CC(
    C3)NC(c5noc(C4CC4)c5)=O; c1c(onc1C(=O)NC
    2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)C4CCC(CC4
    )N)C5CC5; N[C@H]1CC[C@@H](CC1)[S](=O)(=O
    )N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c4cc(
    on4)C5CC5    		 N-{(3-endo)-8-[(trans-4-aminocyclohexyl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide
    10961 8WE 1 C29 H45 N O6 InChI=1S/C29H45NO6/c1-5-6
    -7-13-27(32)30-29(34)26-1
    9-22(4)18-25-17-21(3)16-2
    4(35-25)12-9-11-23(31)15-
    20(2)10-8-14-28(33)36-26/
    h5-7,13,18,20-21,24-26,29
    ,34H,8-12,14-17,19H2,1-4H
    3,(H,30,32)/b6-5+,13-7-,2
    2-18+/t20-,21-,24+,25+,26
    +,29+/m1/s1;
    WSHDEXCLDGAKJW-NFPHSYLMSA-N    		 CC=CC=CC(=O)NC(C1CC(=CC2CC(CC(O2)CCCC(=O
    )CC(CCCC(=O)O1)C)C)C)O; C/C=C/C=C\C(=O)N
    [C@H]([C@@H]1C/C(=C/[C@@H]2C[C@@H](C[C@@
    H](O2)CCCC(=O)C[C@@H](CCCC(=O)O1)C)C)/C)
    O; CC=CC=CC(=O)N[CH](O)[CH]1CC(=C[CH]2C[
    CH](C)C[CH](CCCC(=O)C[CH](C)CCCC(=O)O1)O
    2)C; C\C=C\C=C/C(=O)N[C@@H](O)[C@@H]1CC(
    =C/[C@@H]2C[C@H](C)C[C@H](CCCC(=O)C[C@H]
    (C)CCCC(=O)O1)O2)/C    		 (2~{Z},4~{E})-~{N}-[(~{S})-oxidanyl-[(1~{S},2~{E},5~{S},11~{R},17~{S},19~{R})-3,11,19-trimethyl-7,13-bis(oxidanylidene)-6,21-dioxabicyclo[15.3.1]henicos-2-en-5-yl]methyl]hexa-2,4-dienamide
    10962 8WF 2 C21 H31 N O2 InChI=1S/C21H31NO2/c1-2-3
    -4-5-6-7-8-9-10-11-14-18-
    17-21(23)19-15-12-13-16-2
    0(19)22(18)24/h12-13,15-1
    7,23H,2-11,14H2,1H3;
    DAHXHNYLVGWOJA-UHFFFAOYSA-N    		 CCCCCCCCCCCCc1cc(c2ccccc2[n+]1[O-])O; CC
    CCCCCCCCCCc1cc(O)c2ccccc2[n+]1[O-]    		 2-dodecyl-1-oxidanidyl-quinolin-1-ium-4-ol;
    2-dodecyl -4-HYDROXY QUINOLINE N-OXIDE
    10963 8WG
    CHEMBL5187983    		 2 C20 H22 Cl N7 O InChI=1S/C20H22ClN7O/c21-
    16-3-1-14(2-4-16)9-27-10-
    15(7-22-27)8-26-11-17(12-
    26)23-20(29)19-13-28(25-2
    4-19)18-5-6-18/h1-4,7,10,
    13,17-18H,5-6,8-9,11-12H2
    ,(H,23,29);
    MOWCUCXGYVJUHU-UHFFFAOYSA-N    		 Clc1ccc(Cn2cc(CN3CC(C3)NC(=O)c4cn(nn4)C5
    CC5)cn2)cc1; c1cc(ccc1Cn2cc(cn2)CN3CC(C3
    )NC(=O)c4cn(nn4)C5CC5)Cl; c1(Cl)ccc(cc1)
    Cn5cc(CN4CC(NC(c2nnn(c2)C3CC3)=O)C4)cn5    		 N-[1-({1-[(4-chlorophenyl)methyl]-1H-pyrazol-4-yl}methyl)azetidin-3-yl]-1-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
    10964 8WH 1 C23 H21 N5 O4 InChI=1S/C23H21N5O4/c29-2
    0-12-21(27-7-9-32-10-8-27
    )24-22-17(5-2-6-18(20)22)
    19-14-28(26-25-19)13-15-3
    -1-4-16(11-15)23(30)31/h1
    -6,11,14H,7-10,12-13H2,(H
    ,30,31);
    PJYOPNLTNBDQPR-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)O)Cn2cc(nn2)c3cccc4c3N=C
    (CC4=O)N5CCOCC5; OC(=O)c1cccc(Cn2cc(nn2)
    c3cccc4C(=O)CC(=Nc34)N5CCOCC5)c1    		 3-[[4-(2-morpholin-4-yl-4-oxidanylidene-3~{H}-quinolin-8-yl)-1,2,3-triazol-1-yl]methyl]benzoic acid
    10965 8WJ 1 C22 H29 N3 O4 S2 InChI=1S/C22H29N3O4S2/c26
    -20-15-18(31(28,29)17-8-4
    -5-9-17)10-12-25(20)19(14
    -16-6-2-1-3-7-16)21(27)24
    -22-23-11-13-30-22/h10-13
    ,15-17,19H,1-9,14H2,(H,23
    ,24,27)/t19-/m0/s1;
    AIIAMUOQMJYEJH-IBGZPJMESA-N    		 c1csc(n1)NC(=O)C(CC2CCCCC2)N3C=CC(=CC3=O
    )S(=O)(=O)C4CCCC4; O=C(Nc1sccn1)[CH](CC2
    CCCCC2)N3C=CC(=CC3=O)[S](=O)(=O)C4CCCC4;
    O=C(Nc1sccn1)[C@H](CC2CCCCC2)N3C=CC(=CC
    3=O)[S](=O)(=O)C4CCCC4; N(c1sccn1)C(=O)C
    (CC2CCCCC2)N3C(C=C(C=C3)S(C4CCCC4)(=O)=O
    )=O; c1csc(n1)NC(=O)[C@H](CC2CCCCC2)N3C=
    CC(=CC3=O)S(=O)(=O)C4CCCC4    		 (2S)-3-cyclohexyl-2-[4-(cyclopentylsulfonyl)-2-oxopyridin-1(2H)-yl]-N-(1,3-thiazol-2-yl)propanamide
    10966 8WK
    CHEMBL4759513    		 2 C24 H23 F4 N7 O3 InChI=1S/C24H23F4N7O3/c25
    -15-1-3-16(4-2-15)35-22-1
    7(12-30-35)23(37)33(14-29
    -22)13-24(38)6-9-32(10-7-
    24)20(36)11-18(21(27)28)3
    4-8-5-19(26)31-34/h1-5,8,
    12,14,18,21,38H,6-7,9-11,
    13H2/t18-/m0/s1;
    BLSNYSFLZAWBIV-SFHVURJKSA-N    		 c1cc(ccc1n2c3c(cn2)C(=O)N(C=N3)CC4(CCN(C
    C4)C(=O)C[C@@H](C(F)F)n5ccc(n5)F)O)F; OC
    1(CCN(CC1)C(=O)C[C@@H](C(F)F)n2ccc(F)n2)
    CN3C=Nc4n(ncc4C3=O)c5ccc(F)cc5; c1cc(ccc
    1n2c3c(cn2)C(=O)N(C=N3)CC4(CCN(CC4)C(=O)
    CC(C(F)F)n5ccc(n5)F)O)F; OC1(CCN(CC1)C(=
    O)C[CH](C(F)F)n2ccc(F)n2)CN3C=Nc4n(ncc4C
    3=O)c5ccc(F)cc5    		 5-[[1-[(3~{S})-4,4-bis(fluoranyl)-3-(3-fluoranylpyrazol-1-yl)butanoyl]-4-oxidanyl-piperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-one
    10967 8WL
    CHEMBL461384
    ZINC000040861018    		 1 C21 H24 F N7 O5 S InChI=1S/C21H24FN7O5S/c1-
    12(2)18-26-21(34-27-18)13
    -6-8-28(9-7-13)20-17(29(3
    0)31)19(23-11-24-20)25-16
    -5-4-14(10-15(16)22)35(3,
    32)33/h4-5,10-13H,6-9H2,1
    -3H3,(H,23,24,25);
    DGBKNTVAKIFYNU-UHFFFAOYSA-N    		 CC(C)c1nc(on1)C2CCN(CC2)c3c(c(ncn3)Nc4cc
    c(cc4F)S(=O)(=O)C)[N+](=O)[O-]; CC(C)c1n
    oc(n1)C2CCN(CC2)c3ncnc(Nc4ccc(cc4F)[S](C
    )(=O)=O)c3[N+]([O-])=O    		 N-(2-fluoranyl-4-methylsulfonyl-phenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine;
    AR231453
    10968 8WM
    CHEMBL4083428    		 1 C21 H23 F N4 O4 S2 InChI=1S/C21H23FN4O4S2/c2
    2-19-12-23-21(31-19)25-20
    (27)17(10-13-6-8-30-9-7-1
    3)26-16-2-1-3-18(15(16)11
    -24-26)32(28,29)14-4-5-14
    /h1-3,11-14,17H,4-10H2,(H
    ,23,25,27)/t17-/m0/s1;
    VFUKAAVEACENGY-KRWDZBQOSA-N    		 c1cc2c(cnn2[C@@H](CC3CCOCC3)C(=O)Nc4ncc(
    s4)F)c(c1)S(=O)(=O)C5CC5; Fc1sc(NC(=O)[C
    H](CC2CCOCC2)n3ncc4c3cccc4[S](=O)(=O)C5C
    C5)nc1; Fc1sc(NC(=O)[C@H](CC2CCOCC2)n3nc
    c4c3cccc4[S](=O)(=O)C5CC5)nc1; c1cc2c(cn
    n2C(CC3CCOCC3)C(=O)Nc4ncc(s4)F)c(c1)S(=O
    )(=O)C5CC5; c1(sc(F)cn1)NC(=O)C(CC2CCOCC
    2)n3c4c(cn3)c(ccc4)S(=O)(=O)C5CC5    		 (2S)-2-[4-(cyclopropylsulfonyl)-1H-indazol-1-yl]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
    10969 8WN 2 C27 H30 N6 O5 S InChI=1S/C27H30N6O5S/c1-3
    -39(37,38)30-23-7-5-4-6-2
    1(23)19-8-10-20(11-9-19)2
    5(34)32-14-12-27(36,13-15
    -32)17-33-18-28-24-22(26(
    33)35)16-29-31(24)2/h4-11
    ,16,18,30,36H,3,12-15,17H
    2,1-2H3;
    RLNXXNBZMTXHGJ-UHFFFAOYSA-N    		 CC[S](=O)(=O)Nc1ccccc1c2ccc(cc2)C(=O)N3C
    CC(O)(CC3)CN4C=Nc5n(C)ncc5C4=O; CCS(=O)(
    =O)Nc1ccccc1c2ccc(cc2)C(=O)N3CCC(CC3)(CN
    4C=Nc5c(cnn5C)C4=O)O    		 ~{N}-[2-[4-[4-[(1-methyl-4-oxidanylidene-pyrazolo[3,4-d]pyrimidin-5-yl)methyl]-4-oxidanyl-piperidin-1-yl]carbonylphenyl]phenyl]ethanesulfonamide
    10970 8WO 6 C8 H12 N2 O2 InChI=1S/C8H12N2O2/c1-10-
    5-6(8(9)11)3-4-7(10)12-2/
    h3-4H,5H2,1-2H3,(H2,9,11);
    XDTUJYQFSMEIJT-UHFFFAOYSA-N    		 COC1=CC=C(CN1C)C(N)=O; CN1CC(=CC=C1OC)C(
    =O)N    		 6-methoxy-1-methyl-2H-pyridine-3-carboxamide
    10971 8WP 2 C9 H7 F3 N4 O2 InChI=1S/C9H7F3N4O2/c10-9
    (11,12)6-2-5-8(18)14-4(1-
    7(13)17)3-16(5)15-6/h2-3H
    ,1H2,(H2,13,17)(H,14,18);
    NUSDSBLRWBKVLY-UHFFFAOYSA-N    		 c1c2n(nc1C(F)(F)F)C=C(NC2=O)CC(=O)N; NC(
    =O)CC1=Cn2nc(cc2C(=O)N1)C(F)(F)F    		 2-[(8S)-4-oxo-2-(trifluoromethyl)-4,5-dihydropyrazolo[1,5-a]pyrazin-6-yl]acetamide
    10972 8WQ 1 C7 H9 N O6 InChI=1S/C7H9NO6/c9-2-1-8
    -4(6(11)12)3(2)5(10)7(13)
    14/h2-4,8-9H,1H2,(H,11,12
    )(H,13,14)/t2-,3-,4-/m0/s
    1;
    XAWWSRPWEJXFEU-HZLVTQRSSA-N    		 O[CH]1CN[CH]([CH]1C(=O)C(O)=O)C(O)=O; C1
    C(C(C(N1)C(=O)O)C(=O)C(=O)O)O; O[C@H]1CN
    [C@@H]([C@H]1C(=O)C(O)=O)C(O)=O; C1[C@@H
    ]([C@@H]([C@H](N1)C(=O)O)C(=O)C(=O)O)O    		 (2~{S},3~{R},4~{R})-3-(carboxycarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylic acid
    10973 8WR
    CHEMBL2024561
    ZINC000102971546    		 1 C26 H24 N4 O3 InChI=1S/C26H24N4O3/c1-26
    (2,3)23-19(27-15-28-23)14
    -21-25(33)29-20(24(32)30-
    21)13-16-8-7-11-18(12-16)
    22(31)17-9-5-4-6-10-17/h4
    -15H,1-3H3,(H,27,28)(H,29
    ,33)(H,30,32)/b20-13-,21-
    14-;
    UOGLYILRMWEYRW-NMGXZBPKSA-N    		 CC(C)(C)c1nc[nH]c1\C=C2/NC(=O)C(/NC2=O)=
    C/c3cccc(c3)C(=O)c4ccccc4; CC(C)(C)c1nc[
    nH]c1C=C2NC(=O)C(NC2=O)=Cc3cccc(c3)C(=O)
    c4ccccc4; CC(C)(C)c1c([nH]cn1)/C=C\2/C(=
    O)N/C(=C\c3cccc(c3)C(=O)c4ccccc4)/C(=O)N
    2; CC(C)(C)c1c([nH]cn1)C=C2C(=O)NC(=Cc3c
    ccc(c3)C(=O)c4ccccc4)C(=O)N2    		 (3Z,6Z)-3-[(4-tert-butyl-1H-imidazol-5-yl)methylidene]-6-[[3-(phenylcarbonyl)phenyl]methylidene]piperazine-2,5-dione
    10974 8WS
    ZINC000056870888    		 3 C11 H21 N3 O3 InChI=1S/C11H21N3O3/c1-8(
    15)13-7-5-4-6-10(11(17)12
    -3)14-9(2)16/h10H,4-7H2,1
    -3H3,(H,12,17)(H,13,15)(H
    ,14,16)/t10-/m0/s1;
    RWBIXQSLRNBRKV-JTQLQIEISA-N    		 CNC(=O)[CH](CCCCNC(C)=O)NC(C)=O; CC(=O)N
    CCCC[C@@H](C(=O)NC)NC(=O)C; CC(=O)NCCCCC
    (C(=O)NC)NC(=O)C; CNC(=O)[C@H](CCCCNC(C)
    =O)NC(C)=O    		 (2S)-2,6-diacetamido-N-methyl-hexanamide
    10975 8WT
    CHEMBL569241
    ZINC000000529134    		 2 C6 H7 N5 S InChI=1S/C6H7N5S/c1-12-6-
    10-3-4(7)8-2-9-5(3)11-6/h
    2H,1H3,(H3,7,8,9,10,11);
    FEVUWFPPXQJXFN-UHFFFAOYSA-N    		 CSc1[nH]c2c(N)ncnc2n1; CSc1[nH]c2c(ncnc2
    n1)N    		 8-methylsulfanyl-7~{H}-purin-6-amine
    10976 8WU
    CHEMBL2336890
    ZINC000095590502    		 4 C22 H22 O5 InChI=1S/C22H22O5/c1-22(2
    )12-11-16-19(25-3)10-7-15
    (21(16)27-22)17(23)8-5-14
    -6-9-20(26-4)18(24)13-14/
    h5-13,24H,1-4H3/b8-5+;
    XJMCEQUUSGXSES-VMPITWQZSA-N    		 CC1(C=Cc2c(ccc(c2O1)C(=O)/C=C/c3ccc(c(c3
    )O)OC)OC)C; COc1ccc(C=CC(=O)c2ccc(OC)c3C
    =CC(C)(C)Oc23)cc1O; CC1(C=Cc2c(ccc(c2O1)
    C(=O)C=Cc3ccc(c(c3)O)OC)OC)C; COc1ccc(/C
    =C/C(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1O    		 (E)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxy-3-oxidanyl-phenyl)prop-2-en-1-one
    10977 8WV 1 C10 H10 Cl2 Os InChI=1S/C10H10.2ClH.Os/c
    1-8(2)10-6-4-9(3)5-7-10;;
    ;/h8H,1-3H3;2*1H;/q;;;+2/
    p-2;
    WKSPPTHHDBHBPQ-UHFFFAOYSA-L    		 CC(C6=5C=1[Os]4326(Cl)(C=1C2(C)=C3C4=5)C
    l)C; CC(C)C1=CC=C(C)C=C1.Cl[Os]Cl; CC(C)
    C12=C3[Os]1456(C2=C4C5(=C63)C)(Cl)Cl    		 dichloro[(1,2,3,4,5,6-eta)-3-methyl-6-(propan-2-yl)benzene-1,2,4,5-tetrayl]osmium
    10978 8WW
    CHEMBL1437990
    ZINC000000540407    		 2 C13 H13 N5 S InChI=1S/C13H13N5S/c14-13
    -17-11-10(15-8-16-11)12(1
    8-13)19-7-6-9-4-2-1-3-5-9
    /h1-5,8H,6-7H2,(H3,14,15,
    16,17,18);
    PAAAKNYXXIVNCJ-UHFFFAOYSA-N    		 c1ccc(cc1)CCSc2c3c(nc[nH]3)nc(n2)N; Nc1n
    c(SCCc2ccccc2)c3[nH]cnc3n1    		 6-(2-phenylethylsulfanyl)-7~{H}-purin-2-amine
    10979 8WX
    CHEMBL47529
    ZINC000000002675    		 1 C17 H15 N3 O InChI=1S/C17H15N3O/c1-13-
    15(9-10-18)20-11-5-8-16(1
    7(20)19-13)21-12-14-6-3-2
    -4-7-14/h2-8,11H,9,12H2,1
    H3;
    PYKJFEPAUKAXNN-UHFFFAOYSA-N    		 Cc1c(n2cccc(c2n1)OCc3ccccc3)CC#N; Cc1nc2
    n(cccc2OCc3ccccc3)c1CC#N    		 2-(2-methyl-8-phenylmethoxy-imidazo[1,2-a]pyridin-3-yl)ethanenitrile
    10980 8WY 1 C6 H13 N O4 InChI=1S/C6H13NO4/c1-6(10
    ,11)3-2-4(7)5(8)9/h4,10-1
    1H,2-3,7H2,1H3,(H,8,9)/t4
    -/m0/s1;
    CRZSOCVDEBRAJD-BYPYZUCNSA-N    		 CC(O)(O)CC[CH](N)C(O)=O; CC(O)(O)CC[C@H]
    (N)C(O)=O; CC(CCC(C(=O)O)N)(O)O; CC(CC[C
    @@H](C(=O)O)N)(O)O; O=C(O)C(N)CCC(O)(O)C    		 5,5-dihydroxy-L-norleucine
    10981 8WZ 1 C12 H10 N2 O2 InChI=1S/C12H10N2O2/c1-7-
    5-8(10-3-2-4-15-10)11-9(6
    -7)14-12(13)16-11/h2-6H,1
    H3,(H2,13,14);
    PCWTZLKSTFUZKW-UHFFFAOYSA-N    		 Cc1cc2nc(N)oc2c(c1)c3occc3; Cc1cc(c2c(c1
    )nc(o2)N)c3ccco3    		 7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine
    10982 8X0
    CHEMBL2041121
    ZINC000084709128    		 2 C22 H22 O4 InChI=1S/C22H22O4/c1-22(2
    )14-13-18-20(25-4)12-10-1
    7(21(18)26-22)19(23)11-7-
    15-5-8-16(24-3)9-6-15/h5-
    14H,1-4H3/b11-7+;
    GZUOKKIDYHPTAZ-YRNVUSSQSA-N    		 COc1ccc(\C=C\C(=O)c2ccc(OC)c3C=CC(C)(C)O
    c23)cc1; CC1(C=Cc2c(ccc(c2O1)C(=O)C=Cc3c
    cc(cc3)OC)OC)C; COc1ccc(C=CC(=O)c2ccc(OC
    )c3C=CC(C)(C)Oc23)cc1; CC1(C=Cc2c(ccc(c2
    O1)C(=O)/C=C/c3ccc(cc3)OC)OC)C    		 (E)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
    10983 8X1
    CHEMBL1162340
    ZINC000040424233    		 2 C14 H19 N7 O7 S InChI=1S/C14H19N7O7S/c15-
    11-8-12(18-4-17-11)21(5-1
    9-8)14-10(23)9(22)7(28-14
    )3-27-29(25,26)20-13(24)6
    -1-2-16-6/h4-7,9-10,14,16
    ,22-23H,1-3H2,(H,20,24)(H
    2,15,17,18)/t6-,7+,9+,10+
    ,14+/m0/s1;
    DQFRXHHGQUUTOL-XLZJSAHRSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COS(=O)(=O)NC(=O)[C@@H]4CCN4)O)O)
    N; O=S(=O)(NC(C1CCN1)=O)OCC2C(C(O)C(O2)n
    3cnc4c3ncnc4N)O; c1nc(c2c(n1)n(cn2)C3C(C
    (C(O3)COS(=O)(=O)NC(=O)C4CCN4)O)O)N; Nc1
    ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(
    =O)[CH]4CCN4)[CH](O)[CH]3O; Nc1ncnc2n(cn
    c12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)[C@
    @H]4CCN4)[C@@H](O)[C@H]3O    		 5'-O-{[(2S)-azetidine-2-carbonyl]sulfamoyl}adenosine
    10984 8X2
    CHEMBL4105185    		 1 C22 H25 N7 O InChI=1S/C22H25N7O/c1-28-
    10-12-29(13-11-28)16-4-2-
    15(3-5-16)25-22-24-9-7-19
    (27-22)20-14-17-18(26-20)
    6-8-23-21(17)30/h2-5,7,9,
    14,26H,6,8,10-13H2,1H3,(H
    ,23,30)(H,24,25,27);
    HOUKCOGYXHMATN-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(cc2)Nc3nccc(n3)c4cc5c([
    nH]4)CCNC5=O; CN1CCN(CC1)c2ccc(Nc3nccc(n
    3)c4[nH]c5CCNC(=O)c5c4)cc2    		 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
    10985 8X3
    ZINC000003875755    		 21 C2 H6 O4 S InChI=1S/C2H6O4S/c3-1-2-7
    (4,5)6/h3H,1-2H2,(H,4,5,6
    );
    SUMDYPCJJOFFON-UHFFFAOYSA-N    		 OCC[S](O)(=O)=O; C(CS(=O)(=O)O)O 2-hydroxyethylsulfonic acid;
    2-oxidanylethanesulfonic acid
    10986 8X5
    CHEMBL4097186    		 1 C23 H25 N5 O2 InChI=1S/C23H25N5O2/c29-2
    2-18-14-21(20-6-10-24-23(
    27-20)25-17-8-12-30-13-9-
    17)26-19(18)7-11-28(22)15
    -16-4-2-1-3-5-16/h1-6,10,
    14,17,26H,7-9,11-13,15H2,
    (H,24,25,27);
    KERNFUCXORNNFU-UHFFFAOYSA-N    		 c1ccc(cc1)CN2CCc3c(cc([nH]3)c4ccnc(n4)NC
    5CCOCC5)C2=O; O=C1N(CCc2[nH]c(cc12)c3ccn
    c(NC4CCOCC4)n3)Cc5ccccc5    		 2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-5-(phenylmethyl)-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one
    10987 8X6
    ZINC000004512282    		 1 C14 H16 N4 O S InChI=1S/C14H16N4OS/c15-1
    3(19)17-6-8-18(9-7-17)14-
    16-12(10-20-14)11-4-2-1-3
    -5-11/h1-5,10H,6-9H2,(H2,
    15,19);
    GXEVJUTWIIMGLR-UHFFFAOYSA-N    		 c1ccc(cc1)c2csc(n2)N3CCN(CC3)C(=O)N; NC(
    =O)N1CCN(CC1)c2scc(n2)c3ccccc3    		 4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
    10988 8X7
    CHEMBL1976040
    DB11740
    ZINC000063539231    		 4 C27 H32 N8 O2 InChI=1S/C27H32N8O2/c1-5-
    13-34-25(36)21-18-28-26(2
    9-19-9-11-20(12-10-19)33-
    16-14-32(4)15-17-33)31-24
    (21)35(34)23-8-6-7-22(30-
    23)27(2,3)37/h5-12,18,37H
    ,1,13-17H2,2-4H3,(H,28,29
    ,31);
    BKWJAKQVGHWELA-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5
    cccc(n5)C(C)(C)O)c4n3)cc2; CC(C)(c1cccc(
    n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C
    (=O)N2CC=C)O; CN5CCN(c1ccc(cc1)Nc2nc3c(c
    n2)C(=O)N(C\C=C)N3c4nc(C(C)(C)O)ccc4)CC5    		 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
    10989 8X8 3 C20 H29 N3 O5 InChI=1S/C20H29N3O5/c1-20
    (2,3)28-19(27)23-15(11-14
    -9-10-21-17(14)25)16(24)1
    8(26)22-12-13-7-5-4-6-8-1
    3/h4-8,14-16,24H,9-12H2,1
    -3H3,(H,21,25)(H,22,26)(H
    ,23,27)/t14-,15-,16+/m0/s
    1;
    NGJBFZBVEKPTLR-HRCADAONSA-N    		 CC(C)(C)OC(=O)NC(CC1CCNC1=O)C(C(=O)NCc2c
    cccc2)O; CC(C)(C)OC(=O)N[C@@H](C[C@@H]1C
    CNC1=O)[C@@H](O)C(=O)NCc2ccccc2; CC(C)(C
    )OC(=O)N[CH](C[CH]1CCNC1=O)[CH](O)C(=O)N
    Cc2ccccc2; CC(C)(C)OC(=O)N[C@@H](C[C@@H]
    1CCNC1=O)[C@H](C(=O)NCc2ccccc2)O    		 ~{tert}-butyl ~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]carbamate
    10990 8X9
    CHEMBL3545125
    DB11825
    ZINC000113907790    		 1 C12 H19 N O2 InChI=1S/C12H19NO2/c1-2-8
    -3-9-5-12(7-13,6-11(14)15
    )10(9)4-8/h4,9-10H,2-3,5-
    7,13H2,1H3,(H,14,15)/t9-,
    10-,12-/m1/s1;
    FTBQORVNHOIASH-CKYFFXLPSA-N    		 CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(O)=O;
    CCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)O)C
    N; CCC1=C[CH]2[CH](C1)C[C]2(CN)CC(O)=O;
    CCC1=CC2C(C1)CC2(CC(=O)O)CN    		 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid;
    Mirogabalin
    10991 8XA
    ZINC000004806442    		 0 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    8-5-9(13-2-12-8)15(3-14-5
    )10-7(17)6(16)4(22-10)1-2
    1-23(18,19)20/h2-4,6-7,10
    ,16-17H,1H2,(H2,11,12,13)
    (H2,18,19,20)/t4-,6+,7-,1
    0-/m1/s1;
    UDMBCSSLTHHNCD-GAWUUDPSSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O
    )[CH](O)[CH]3O; c1nc(c2c(n1)n(cn2)[C@H]3
    [C@@H]([C@H]([C@H](O3)COP(=O)(O)O)O)O)N;
    P(OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)(O)(O
    )=O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O
    )(O)O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@
    H](CO[P](O)(O)=O)[C@H](O)[C@H]3O    		 9-(5-O-phosphono-beta-D-xylofuranosyl)-9H-purin-6-amine
    10992 8XB
    CHEMBL4065992    		 1 C20 H25 N7 O2 InChI=1S/C20H25N7O2/c1-12
    -11-21-20(24-17-5-6-22-26
    (17)3)25-18(12)16-10-14-1
    5(23-16)9-13(2)27(19(14)2
    8)7-8-29-4/h5-6,10-11,13,
    23H,7-9H2,1-4H3,(H,21,24,
    25)/t13-/m1/s1;
    PNXHDOWDWLRBSB-CYBMUJFWSA-N    		 Cc1cnc(nc1c2cc3c([nH]2)CC(N(C3=O)CCOC)C)
    Nc4ccnn4C; COCCN1[CH](C)Cc2[nH]c(cc2C1=O
    )c3nc(Nc4ccnn4C)ncc3C; Cc1cnc(nc1c2cc3c(
    [nH]2)C[C@H](N(C3=O)CCOC)C)Nc4ccnn4C; CO
    CCN1[C@H](C)Cc2[nH]c(cc2C1=O)c3nc(Nc4ccn
    n4C)ncc3C    		 (6~{R})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one
    10993 8XC
    ZINC000008613159    		 0 C9 H14 N3 O8 P InChI=1S/C9H14N3O8P/c10-5
    -1-2-12(9(15)11-5)8-7(14)
    6(13)4(20-8)3-19-21(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H2,10,11,15)(H2,16,17,1
    8)/t4-,6+,7-,8-/m1/s1;
    IERHLVCPSMICTF-PXBUCIJWSA-N    		 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H]([C@H
    ](O2)COP(=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[
    CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O; C
    1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O
    )O; P(OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)(
    O)(O)=O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](
    CO[P](O)(O)=O)[C@H](O)[C@H]2O    		 4-amino-1-(5-O-phosphono-beta-D-xylofuranosyl)pyrimidin-2(1H)-one
    10994 8XE
    CHEMBL4074311    		 1 C18 H21 N7 O2 InChI=1S/C18H21N7O2/c1-24
    -16(4-7-20-24)23-18-19-6-
    3-14(22-18)15-11-12-13(21
    -15)5-8-25(17(12)26)9-10-
    27-2/h3-4,6-7,11,21H,5,8-
    10H2,1-2H3,(H,19,22,23);
    HKLUILZKCLFHGM-UHFFFAOYSA-N    		 COCCN1CCc2[nH]c(cc2C1=O)c3ccnc(Nc4ccnn4C
    )n3; Cn1c(ccn1)Nc2nccc(n2)c3cc4c([nH]3)C
    CN(C4=O)CCOC    		 5-(2-methoxyethyl)-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one
    10995 8XF
    CHEMBL3764475
    ZINC000008764206    		 2 C5 H4 F3 N3 InChI=1S/C5H4F3N3/c6-5(7,
    8)3-1-4(9)11-2-10-3/h1-2H
    ,(H2,9,10,11);
    FIAIKJQZLXLGCR-UHFFFAOYSA-N    		 Nc1cc(ncn1)C(F)(F)F; c1c(ncnc1N)C(F)(F)F 6-(trifluoromethyl)pyrimidin-4-amine
    10996 8XG
    CHEMBL2364560
    ZINC000016546189    		 0 C10 H14 N5 O8 P InChI=1S/C10H14N5O8P/c11-
    10-13-7-4(8(18)14-10)12-2
    -15(7)9-6(17)5(16)3(23-9)
    1-22-24(19,20)21/h2-3,5-6
    ,9,16-17H,1H2,(H2,19,20,2
    1)(H3,11,13,14,18)/t3-,5+
    ,6-,9-/m1/s1;
    RQFCJASXJCIDSX-FTWQFJAYSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P]
    (O)(O)=O)[C@H](O)[C@H]3O; P(=O)(O)(O)OCC
    3OC(n1cnc2c1N=C(NC2=O)N)C(C3O)O; NC1=Nc2
    n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[
    CH](O)[CH]3O; c1nc2c(n1C3C(C(C(O3)COP(=O
    )(O)O)O)O)N=C(NC2=O)N; c1nc2c(n1[C@H]3[C
    @@H]([C@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(
    NC2=O)N    		 2-amino-9-(5-O-phosphono-beta-D-xylofuranosyl)-1,9-dihydro-6H-purin-6-one
    10997 8XH
    CHEMBL4074437    		 1 C19 H25 N5 O3 InChI=1S/C19H25N5O3/c1-26
    -11-8-24-7-3-15-14(18(24)
    25)12-17(22-15)16-2-6-20-
    19(23-16)21-13-4-9-27-10-
    5-13/h2,6,12-13,22H,3-5,7
    -11H2,1H3,(H,20,21,23);
    LYRLKFUHEVBCHD-UHFFFAOYSA-N    		 COCCN1CCc2[nH]c(cc2C1=O)c3ccnc(NC4CCOCC4
    )n3; COCCN1CCc2c(cc([nH]2)c3ccnc(n3)NC4C
    COCC4)C1=O    		 5-(2-methoxyethyl)-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one
    10998 8XI
    CHEMBL680
    DB00833
    ZINC000003812869    		 2 C15 H14 Cl N3 O4 S InChI=1S/C15H14ClN3O4S/c1
    6-8-6-24-14-10(13(21)19(1
    4)11(8)15(22)23)18-12(20)
    9(17)7-4-2-1-3-5-7/h1-5,9
    -10,14H,6,17H2,(H,18,20)(
    H,22,23)/t9-,10-,14-/m1/s
    1;
    QYIYFLOTGYLRGG-GPCCPHFNSA-N    		 N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)
    C(O)=O)Cl)c3ccccc3; c1ccc(cc1)[C@H](C(=O
    )N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)Cl)C(=O)O
    )N; N[CH](C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)
    C(O)=O)Cl)c3ccccc3; c1ccc(cc1)C(C(=O)NC2
    C3N(C2=O)C(=C(CS3)Cl)C(=O)O)N    		 Cefaclor;
    (6R,7R)-7-[[(2R)-2-azanyl-2-phenyl-ethanoyl]amino]-3-chloranyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
    10999 8XJ
    CHEMBL4093031
    DB14950    		 2 C31 H24 F2 N4 O3 InChI=1S/C31H24F2N4O3/c1-
    17-4-5-19(28(38)37-31(12-
    13-31)30-35-14-3-15-36-30
    )16-22(17)21-10-11-23-24(
    26(21)33)25(29(39)34-2)27
    (40-23)18-6-8-20(32)9-7-1
    8/h3-11,14-16H,12-13H2,1-
    2H3,(H,34,39)(H,37,38);
    LZAUGCMVNLZVJV-UHFFFAOYSA-N    		 Cc1ccc(cc1c2ccc3c(c2F)c(c(o3)c4ccc(cc4)F
    )C(=O)NC)C(=O)NC5(CC5)c6ncccn6; CNC(=O)c
    1c(oc2ccc(c(F)c12)c3cc(ccc3C)C(=O)NC4(CC
    4)c5ncccn5)c6ccc(F)cc6; c1cc(cc(c1C)c2c(
    F)c4c(cc2)oc(c3ccc(F)cc3)c4C(NC)=O)C(=O)
    NC6(c5ncccn5)CC6    		 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-(2-methyl-5-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide
    11000 8XK
    CHEMBL4061051    		 1 C19 H23 N7 O2 InChI=1S/C19H23N7O2/c1-24
    -15-6-9-26(10-11-28-3)18(
    27)13(15)12-16(24)14-4-7-
    20-19(22-14)23-17-5-8-21-
    25(17)2/h4-5,7-8,12H,6,9-
    11H2,1-3H3,(H,20,22,23);
    YREPJIXZZKOVIM-UHFFFAOYSA-N    		 COCCN1CCc2n(C)c(cc2C1=O)c3ccnc(Nc4ccnn4C
    )n3; Cn1c(ccn1)Nc2nccc(n2)c3cc4c(n3C)CCN
    (C4=O)CCOC    		 5-(2-methoxyethyl)-1-methyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridin-4-one
    Reference:
    • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
    • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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