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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    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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