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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
    33001
    Q1X    		 2 C26 H37 F3 N8 O17 P3 InChI=1S/C26H36F3N8O17P3/
    c1-12(35(2)25(41)31-9-26(
    27,28)29)13-3-5-36(6-4-13
    )23-19(40)17(38)14(51-23)
    7-49-56(45,46)54-57(47,48
    )50-8-15-18(39)20(53-55(4
    2,43)44)24(52-15)37-11-34
    -16-21(30)32-10-33-22(16)
    37/h3-6,10-12,14-15,17-20
    ,23-24,38-40H,7-9H2,1-2H3
    ,(H6-,30,31,32,33,41,42,4
    3,44,45,46,47,48)/p+1/t12
    -,14+,15+,17+,18+,19+,20+
    ,23+,24+/m0/s1;
    CRCCOQSTJWKHCH-SGZOYAKRSA-O    		 C[CH](N(C)C(=O)NCC(F)(F)F)c1cc[n+](cc1)[
    CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3
    O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N
    )ncnc45)[CH](O)[CH]2O; CC(c1cc[n+](cc1)C
    2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O
    3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)N(C)C(
    =O)NCC(F)(F)F; C[C@H](N(C)C(=O)NCC(F)(F)
    F)c1cc[n+](cc1)[C@@H]2O[C@H](CO[P](O)(=O
    )O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)
    (O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O
    )[C@H]2O; C[C@@H](c1cc[n+](cc1)[C@H]2[C@
    @H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O
    C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc
    nc5N)OP(=O)(O)O)O)O)O)N(C)C(=O)NCC(F)(F)
    F; FC(F)(F)CNC(=O)N(C)C(C)c1cc[n+](cc1)C
    1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)
    ncnc43)C(OP(=O)(O)O)C2O)C(O)C1O    		 [[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    33002
    Q1Y    		 1 C28 H27 F N4 O4 InChI=1S/C28H27FN4O4/c29-
    23-7-5-17(11-22(23)28(34)
    31-14-25-21-3-1-2-4-24(21
    )32-33-25)20-9-10-30-13-1
    8(20)15-35-19-6-8-26-27(1
    2-19)37-16-36-26/h1-8,11-
    12,18,20,30H,9-10,13-16H2
    ,(H,31,34)(H,32,33)/t18-,
    20-/m0/s1;
    KGSBEYKVWODBRD-ICSRJNTNSA-N    		 c1ccc2c(c1)c([nH]n2)CNC(=O)c3cc(ccc3F)C4
    CCNCC4COc5ccc6c(c5)OCO6; Fc1ccc(cc1C(=O)
    NCc2[nH]nc3ccccc23)[CH]4CCNC[CH]4COc5ccc
    6OCOc6c5; c6(OCC1C(CCNC1)c2ccc(c(c2)C(NC
    c4c3c(cccc3)nn4)=O)F)cc5c(OCO5)cc6; c1cc
    c2c(c1)c([nH]n2)CNC(=O)c3cc(ccc3F)[C@@H]
    4CCNC[C@H]4COc5ccc6c(c5)OCO6; Fc1ccc(cc1
    C(=O)NCc2[nH]nc3ccccc23)[C@@H]4CCNC[C@H]
    4COc5ccc6OCOc6c5    		 5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(2H-indazol-3-yl)methyl]benzamide
    33003
    Q1Z    		 2 C6 H8 O5 InChI=1S/C6H8O5/c1-3(2-4(
    7)8)5(9)6(10)11/h3H,2H2,1
    H3,(H,7,8)(H,10,11)/t3-/m
    1/s1;
    BJQIUPTURRAODO-GSVOUGTGSA-N    		 C[CH](CC(O)=O)C(=O)C(O)=O; C[C@H](CC(=O)
    O)C(=O)C(=O)O; CC(CC(=O)O)C(=O)C(=O)O; C
    [C@H](CC(O)=O)C(=O)C(O)=O    		 (3~{R})-3-methyl-2-oxidanylidene-pentanedioic acid
    33004
    Q20
    CHEMBL1818121
    ZINC000072116215    		 1 C18 H18 N4 O2 InChI=1S/C18H18N4O2/c1-3-
    24-16-5-4-11(9-23)7-13(16
    )12-8-15-14(6-10(12)2)17(
    19)22-18(20)21-15/h4-9H,3
    H2,1-2H3,(H4,19,20,21,22);
    BDVALXKNVWZHIQ-UHFFFAOYSA-N    		 CCOc1ccc(cc1c2cc3c(cc2C)c(nc(n3)N)N)C=O;
    CCOc1ccc(C=O)cc1c2cc3nc(N)nc(N)c3cc2C;
    O=Cc3cc(c2c(cc1c(nc(nc1N)N)c2)C)c(OCC)cc
    3    		 3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde
    33005
    Q21
    CHEMBL2348823
    ZINC000095601520    		 15 C25 H19 N3 O3 InChI=1S/C25H19N3O3/c1-16
    (30-22-8-4-6-17-5-2-3-7-2
    0(17)22)24(29)27-19-9-10-
    23-21(15-19)28-25(31-23)1
    8-11-13-26-14-12-18/h2-16
    H,1H3,(H,27,29)/t16-/m0/s
    1;
    QCNXGTHMVPSAAC-INIZCTEOSA-N    		 O=C(Nc1cc2nc(oc2cc1)c3ccncc3)C(Oc5c4cccc
    c4ccc5)C; CC(C(=O)Nc1ccc2c(c1)nc(o2)c3cc
    ncc3)Oc4cccc5c4cccc5; C[CH](Oc1cccc2cccc
    c12)C(=O)Nc3ccc4oc(nc4c3)c5ccncc5; C[C@@
    H](C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Oc4cc
    cc5c4cccc5; C[C@H](Oc1cccc2ccccc12)C(=O)
    Nc3ccc4oc(nc4c3)c5ccncc5    		 (2S)-2-(naphthalen-1-yloxy)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]propanamide
    33006
    Q22
    DB08448
    ZINC000039112944    		 1 C21 H19 N7 O InChI=1S/C21H19N7O/c22-19
    -18-20(27-21(23)26-19)24-
    10-14(25-18)11-28-16-4-2-
    1-3-12(16)5-6-13-9-15(29)
    7-8-17(13)28/h2-10,16,29H
    ,1,11H2,(H4,22,23,24,26,2
    7)/t16-/m0/s1;
    PCBWLKUEKANDCL-INIZCTEOSA-N    		 Nc1nc(N)c2nc(CN3[C@H]4C=CCC=C4C=Cc5cc(O)
    ccc35)cnc2n1; Nc1nc(N)c2nc(CN3[CH]4C=CCC
    =C4C=Cc5cc(O)ccc35)cnc2n1; Oc1cc2c(cc1)N
    (C3C=CCC=C3C=C2)Cc4nc5c(nc4)nc(nc5N)N; c
    1cc2c(cc1O)C=CC3=CCC=CC3N2Cc4cnc5c(n4)c(
    nc(n5)N)N; c1cc2c(cc1O)C=CC3=CCC=C[C@@H]
    3N2Cc4cnc5c(n4)c(nc(n5)N)N    		 (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol
    33007
    Q23
    ZINC000002552021    		 0 C10 H10 O5 S2 InChI=1S/C10H10O5S2/c11-1
    6(12)7-6-9(8-16)15-17(13,
    14)10-4-2-1-3-5-10/h1-7,9
    H,8H2/t9-/m1/s1;
    RFHUNIXPGHBTTE-SECBINFHSA-N    		 O=S2(=O)C=CC(OS(=O)(=O)c1ccccc1)C2; O=[S
    ]1(=O)C[CH](O[S](=O)(=O)c2ccccc2)C=C1; c
    1ccc(cc1)S(=O)(=O)O[C@H]2CS(=O)(=O)C=C2;
    O=[S]1(=O)C[C@H](O[S](=O)(=O)c2ccccc2)C
    =C1; c1ccc(cc1)S(=O)(=O)OC2CS(=O)(=O)C=C
    2    		 (3R)-1,1-dioxido-2,3-dihydrothiophen-3-yl benzenesulfonate
    33008
    Q24
    CHEMBL268354
    ZINC000000156374    		 2 C8 H8 N4 InChI=1S/C8H8N4/c9-7-5-3-
    1-2-4-6(5)11-8(10)12-7/h1
    -4H,(H4,9,10,11,12);
    XELRMPRLCPFTBH-UHFFFAOYSA-N    		 c1ccc2c(c1)c(nc(n2)N)N; Nc1nc(N)c2ccccc2
    n1; n2c1c(cccc1)c(nc2N)N    		 quinazoline-2,4-diamine
    33009
    Q25
    CHEMBL4799418    		 1 C18 H20 Cl N3 O S InChI=1S/C18H20ClN3OS/c1-
    2-3-4-5-6-17-21-14(11-24-
    17)10-22-12-20-16-8-7-13(
    19)9-15(16)18(22)23/h7-9,
    11-12H,2-6,10H2,1H3;
    YNXMDRHVOXTCAK-UHFFFAOYSA-N    		 CCCCCCc1nc(cs1)CN2C=Nc3ccc(cc3C2=O)Cl; C
    CCCCCc1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1    		 6-chloranyl-3-[(2-hexyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one
    33010
    Q26
    CHEMBL1818127
    ZINC000072116526    		 1 C23 H23 N5 O3 S InChI=1S/C23H23N5O3S/c1-3
    -31-21-10-8-15(14-5-4-6-1
    7(11-14)28-32(2,29)30)12-
    19(21)16-7-9-18-20(13-16)
    26-23(25)27-22(18)24/h4-1
    3,28H,3H2,1-2H3,(H4,24,25
    ,26,27);
    KBZJKRXRDPRBNM-UHFFFAOYSA-N    		 CCOc1ccc(cc1c2ccc3c(N)nc(N)nc3c2)c4cccc(
    N[S](C)(=O)=O)c4; O=S(=O)(Nc1cccc(c1)c4c
    c(c3ccc2c(nc(nc2N)N)c3)c(OCC)cc4)C; CCOc
    1ccc(cc1c2ccc3c(c2)nc(nc3N)N)c4cccc(c4)N
    S(=O)(=O)C    		 N-[3'-(2,4-diaminoquinazolin-7-yl)-4'-ethoxybiphenyl-3-yl]methanesulfonamide
    33011
    Q27
    CHEMBL1818128
    ZINC000072116527    		 1 C21 H20 N4 O InChI=1S/C21H20N4O/c1-3-2
    6-18-9-8-13-6-4-5-7-14(13
    )19(18)15-11-17-16(10-12(
    15)2)20(22)25-21(23)24-17
    /h4-11H,3H2,1-2H3,(H4,22,
    23,24,25);
    DYQBRXOQGFCHCN-UHFFFAOYSA-N    		 CCOc1ccc2ccccc2c1c3cc4c(cc3C)c(nc(n4)N)N
    ; n4c1c(cc(c(c1)c3c2ccccc2ccc3OCC)C)c(nc
    4N)N; CCOc1ccc2ccccc2c1c3cc4nc(N)nc(N)c4
    cc3C    		 7-(2-ethoxynaphthalen-1-yl)-6-methylquinazoline-2,4-diamine
    33012
    Q28
    CHEMBL4069447
    ZINC000584905663    		 2 C28 H23 N5 O3 InChI=1S/C28H23N5O3/c1-17
    -5-2-8-21-25(17)32-23(33-
    28(21)36)14-15-24(34)30-2
    0-12-10-19(11-13-20)27(35
    )31-22-9-3-6-18-7-4-16-29
    -26(18)22/h2-13,16H,14-15
    H2,1H3,(H,30,34)(H,31,35)
    (H,32,33,36);
    VADYPHREEXKWAX-UHFFFAOYSA-N    		 Cc1cccc2c1N=C(NC2=O)CCC(=O)Nc3ccc(cc3)C(
    =O)Nc4cccc5c4nccc5; Cc1cccc2C(=O)NC(=Nc1
    2)CCC(=O)Nc3ccc(cc3)C(=O)Nc4cccc5cccnc45    		 4-[3-(8-METHYL-4-OXO-3,4-DIHYDROQUINAZOLIN-2- YL)PROPANAMIDO]-N-(QUINOLIN-8-YL)BENZAMIDE
    33013
    Q29    		 1 C14 H16 Cl2 O3 InChI=1S/C14H16Cl2O3/c15-
    12-6-5-10(7-13(12)16)19-8
    -9-3-1-2-4-11(9)14(17)18/
    h5-7,9,11H,1-4,8H2,(H,17,
    18)/t9-,11-/m1/s1;
    QHYRPWZFRRIKQC-MWLCHTKSSA-N    		 OC(=O)[C@@H]1CCCC[C@@H]1COc2ccc(Cl)c(Cl)
    c2; c1cc(c(cc1OCC2CCCCC2C(=O)O)Cl)Cl; O=
    C(O)C1CCCCC1COc1ccc(Cl)c(Cl)c1; c1cc(c(c
    c1OC[C@H]2CCCC[C@H]2C(=O)O)Cl)Cl; OC(=O)
    [CH]1CCCC[CH]1COc2ccc(Cl)c(Cl)c2    		 (1R,2S)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid
    33014
    Q2A    		 2 C25 H24 F I N6 O4 S2 InChI=1S/C25H24FIN6O4S2/c
    26-39(34,35)17-5-1-3-15(7
    -17)10-32-6-2-4-16(11-32)
    12-33-24-22(23(28)29-13-3
    0-24)31-25(33)38-21-9-20-
    19(8-18(21)27)36-14-37-20
    /h1,3,5,7-9,13,16H,2,4,6,
    10-12,14H2,(H2,28,29,30)/
    t16-/m0/s1;
    GWFJRSCGJINASO-INIZCTEOSA-N    		 c1cc(cc(c1)S(=O)(=O)F)CN2CCCC(C2)Cn3c4c(
    c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6; c1cc(cc(c
    1)S(=O)(=O)F)CN2CCC[C@@H](C2)Cn3c4c(c(nc
    n4)N)nc3Sc5cc6c(cc5I)OCO6; Nc1ncnc2n(C[C
    H]3CCCN(C3)Cc4cccc(c4)[S](F)(=O)=O)c(Sc5
    cc6OCOc6cc5I)nc12; Nc1ncnc2n(C[C@H]3CCCN
    (C3)Cc4cccc(c4)[S](F)(=O)=O)c(Sc5cc6OCOc
    6cc5I)nc12; C(C2CN(Cc1cccc(S(=O)(F)=O)c1
    )CCC2)n4c3ncnc(c3nc4Sc5c(cc6c(c5)OCO6)I)
    N    		 3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride
    33015
    Q2B    		 1 C20 H16 N2 O3 InChI=1S/C20H16N2O3/c23-2
    2(24)13-16(18-11-6-12-25-
    18)19-15-9-4-5-10-17(15)2
    1-20(19)14-7-2-1-3-8-14/h
    1-12,16,21H,13H2/t16-/m0/
    s1;
    RYOZXDJCTOEOFN-INIZCTEOSA-N    		 c1ccc(cc1)c2c(c3ccccc3[nH]2)C(C[N+](=O)[
    O-])c4ccco4; c1ccc(cc1)c2c(c3ccccc3[nH]2
    )[C@@H](C[N+](=O)[O-])c4ccco4; [O-][N+](
    =O)C[CH](c1occc1)c2c([nH]c3ccccc23)c4ccc
    cc4; [O-][N+](=O)C[C@@H](c1occc1)c2c([nH
    ]c3ccccc23)c4ccccc4    		 3-[(1S)-1-(furan-2-yl)-2-nitro-ethyl]-2-phenyl-1H-indole
    33016
    Q2C    		 1 C37 H49 N8 O16 P2 S InChI=1S/C37H48N8O16P2S/c
    1-43-24-8-3-19(11-22(24)2
    3(12-28(43)46)42-20-4-6-2
    1(7-5-20)56-10-9-55-2)27-
    13-44(18-64-27)36-32(49)3
    0(47)25(59-36)14-57-62(51
    ,52)61-63(53,54)58-15-26-
    31(48)33(50)37(60-26)45-1
    7-41-29-34(38)39-16-40-35
    (29)45/h3,8,11-13,16-18,2
    0-21,25-26,30-33,36-37,47
    -50H,4-7,9-10,14-15H2,1-2
    H3,(H4-,38,39,40,42,46,51
    ,52,53,54)/p+1/t20-,21+,2
    5-,26-,30-,31-,32-,33-,36
    -,37-/m1/s1;
    VISHSDFFEFTKEI-QBEAZOKTSA-O    		 COCCO[C@H]1CC[C@H](CC1)NC2=CC(=O)N(C)c3c
    cc(cc23)c4sc[n+](c4)[C@@H]5O[C@H](CO[P](
    O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)
    [C@@H]6O)n7cnc8c(N)ncnc78)[C@@H](O)[C@H]
    5O; CN1c2ccc(cc2C(=CC1=O)NC3CCC(CC3)OCCO
    C)c4c[n+](cs4)[C@H]5[C@@H]([C@@H]([C@H](
    O5)COP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@
    H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O; COC
    CO[CH]1CC[CH](CC1)NC2=CC(=O)N(C)c3ccc(cc
    23)c4sc[n+](c4)[CH]5O[CH](CO[P](O)(=O)O[
    P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7cn
    c8c(N)ncnc78)[CH](O)[CH]5O; CN1c2ccc(cc2
    C(=CC1=O)NC3CCC(CC3)OCCOC)c4c[n+](cs4)C5
    C(C(C(O5)COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6
    )n7cnc8c7ncnc8N)O)O)O)O; Nc1ncnc2c1ncn2C
    1OC(COP(=O)(O)OP(=O)(O)OCC2OC([n+]3cc(sc
    3)c3ccc4N(C)C(=O)C=C(NC5CCC(OCCOC)CC5)c4
    c3)C(O)C2O)C(O)C1O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[5-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]-1,3-thiazol-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    33017
    Q2D    		 1 C25 H24 F I N6 O4 S2 InChI=1S/C25H24FIN6O4S2/c
    26-39(34,35)17-5-1-3-15(7
    -17)10-32-6-2-4-16(11-32)
    12-33-24-22(23(28)29-13-3
    0-24)31-25(33)38-21-9-20-
    19(8-18(21)27)36-14-37-20
    /h1,3,5,7-9,13,16H,2,4,6,
    10-12,14H2,(H2,28,29,30)/
    t16-/m1/s1;
    GWFJRSCGJINASO-MRXNPFEDSA-N    		 c1cc(cc(c1)S(=O)(=O)F)CN2CCCC(C2)Cn3c4c(
    c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6; Nc1ncnc2n
    (C[CH]3CCCN(C3)Cc4cccc(c4)[S](F)(=O)=O)c
    (Sc5cc6OCOc6cc5I)nc12; c1cc(cc(c1)S(=O)(
    =O)F)CN2CCC[C@H](C2)Cn3c4c(c(ncn4)N)nc3S
    c5cc6c(cc5I)OCO6; c12ncnc(c1nc(n2CC3CN(C
    CC3)Cc4cccc(c4)S(F)(=O)=O)Sc6c(cc5c(OCO5
    )c6)I)N; Nc1ncnc2n(C[C@@H]3CCCN(C3)Cc4cc
    cc(c4)[S](F)(=O)=O)c(Sc5cc6OCOc6cc5I)nc1
    2    		 3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride
    33018
    Q2E    		 0 C12 H14 N2 O2 S InChI=1S/C12H14N2O2S/c1-1
    7-11-8(6-9(13)12(15)16)7-
    4-2-3-5-10(7)14-11/h2-5,9
    ,14H,6,13H2,1H3,(H,15,16)
    /t9-/m0/s1;
    ASASMVXRFIQKAP-VIFPVBQESA-N    		 CSc1[nH]c2ccccc2c1C[C@H](N)C(O)=O; CSc1c
    (c2ccccc2[nH]1)C[C@@H](C(=O)O)N; CSc1c(c
    2ccccc2[nH]1)CC(C(=O)O)N; CSc1[nH]c2cccc
    c2c1C[CH](N)C(O)=O    		 (2~{S})-2-azanyl-3-(2-methylsulfanyl-1~{H}-indol-3-yl)propanal
    33019
    Q2F    		 2 C26 H34 F N5 O6 S InChI=1S/C26H34FN5O6S/c1-
    2-31-16-28-24-23(31)25(33
    )30-26(34)32(24)15-18-5-3
    -17(4-6-18)14-29-39(35,36
    )20-7-8-22(21(27)13-20)38
    -19-9-11-37-12-10-19/h7-8
    ,13,16-19,29H,2-6,9-12,14
    -15H2,1H3,(H,30,33,34)/t1
    7-,18-;
    VVDLGKLWWYITRX-IYARVYRRSA-N    		 CCn1cnc2N(C[C@@H]3CC[C@H](CC3)CN[S](=O)(
    =O)c4ccc(OC5CCOCC5)c(F)c4)C(=O)NC(=O)c12
    ; CCn1cnc2c1C(=O)NC(=O)N2CC3CCC(CC3)CNS(
    =O)(=O)c4ccc(c(c4)F)OC5CCOCC5; CCn1cnc2N
    (C[CH]3CC[CH](CC3)CN[S](=O)(=O)c4ccc(OC5
    CCOCC5)c(F)c4)C(=O)NC(=O)c12    		 ~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]cyclohexyl]methyl]-3-fluoranyl-4-(oxan-4-yloxy)benzenesulfonamide
    33020
    Q2G    		 1 C13 H12 Cl N3 O InChI=1S/C13H12ClN3O/c1-9
    -5-6-15-8-12(9)17-13(18)1
    6-11-4-2-3-10(14)7-11/h2-
    8H,1H3,(H2,16,17,18);
    SXMQMOJIKMECGG-UHFFFAOYSA-N    		 Cc1ccncc1NC(=O)Nc2cccc(c2)Cl; Cc1ccncc1N
    C(=O)Nc2cccc(Cl)c2; O=C(Nc1cnccc1C)Nc1cc
    cc(Cl)c1    		 N-(3-chlorophenyl)-N'-(4-methylpyridin-3-yl)urea
    33021
    Q2H    		 4 C19 H17 F3 N6 O2 S InChI=1S/C19H17F3N6O2S/c1
    -28(31(2,29)30)17-13(7-6-
    10-23-17)11-24-16-15(19(2
    0,21)22)12-25-18(27-16)26
    -14-8-4-3-5-9-14/h3-12H,1
    -2H3,(H,25,26,27)/b24-11+;
    VFFKRZSCSCRTSV-BHGWPJFGSA-N    		 CN(c1c(cccn1)/C=N/c2c(cnc(n2)Nc3ccccc3)C
    (F)(F)F)S(=O)(=O)C; CN(c1c(cccn1)C=Nc2c(
    cnc(n2)Nc3ccccc3)C(F)(F)F)S(=O)(=O)C; CN
    (c1ncccc1C=Nc2nc(Nc3ccccc3)ncc2C(F)(F)F)
    [S](C)(=O)=O    		 ~{N}-methyl-~{N}-[3-[(~{E})-[2-phenylazanyl-5-(trifluoromethyl)pyrimidin-4-yl]iminomethyl]pyridin-2-yl]methanesulfonamide
    33022
    Q2I
    ZINC000002559428    		 3 C5 H9 N3 InChI=1S/C5H9N3/c1-8-5(4-
    6)2-3-7-8/h2-3H,4,6H2,1H3;
    XNTFQMKXUFFUQO-UHFFFAOYSA-N    		 Cn1nccc1CN; NCc1ccnn1C; Cn1c(ccn1)CN 1-(1-methyl-1H-pyrazol-5-yl)methanamine
    33023
    Q2J    		 1 C22 H21 I N6 O4 S2 InChI=1S/C22H21IN6O4S2/c2
    3-15-8-16-17(33-12-32-16)
    9-18(15)34-22-28-19-20(24
    )26-11-27-21(19)29(22)6-2
    -5-25-10-13-3-1-4-14(7-13
    )35(30)31/h1,3-4,7-9,11,2
    5H,2,5-6,10,12H2,(H,30,31
    )(H2,24,26,27);
    VMPXUKCASNDBMB-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)O)CNCCCn2c3c(c(ncn3)N)nc
    2Sc4cc5c(cc4I)OCO5; C(NCc1cc(ccc1)S(O)=O
    )CCn3c(nc2c(N)ncnc23)Sc5cc4OCOc4cc5I; Nc
    1ncnc2n(CCCNCc3cccc(c3)[S](O)=O)c(Sc4cc5
    OCOc5cc4I)nc12    		 3-{[(3-{6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}propyl)amino]methyl}benzene-1-sulfinic acid
    33024
    Q2K    		 0 C9 H11 N3 O4 S InChI=1S/C9H11N3O4S/c1-17
    -3-2-5(10)7-11-8(15)9(16)
    12(7)4-6(13)14/h10H,2-4H2
    ,1H3,(H,13,14)/b10-5-;
    ALPGQXTYHUGCAA-YHYXMXQVSA-N    		 CSCCC(=N)C1=NC(=O)C(=O)N1CC(=O)O; CSCCC(
    =N)C1=NC(=O)C(=O)N1CC(O)=O; [H]/N=C(/CCS
    C)\C1=NC(=O)C(=O)N1CC(=O)O    		 2-[2-(3-methylsulfanylpropanimidoyl)-4,5-bis(oxidanylidene)imidazol-1-yl]ethanoic acid;
    CHROMOPHORE (MET-TYR-GLY)
    33025
    Q2L    		 1 C23 H20 N2 O3 InChI=1S/C23H20N2O3/c1-28
    -21-14-8-6-11-17(21)19(15
    -25(26)27)22-18-12-5-7-13
    -20(18)24-23(22)16-9-3-2-
    4-10-16/h2-14,19,24H,15H2
    ,1H3/t19-/m0/s1;
    RHDQEIKBUOYTCY-IBGZPJMESA-N    		 COc1ccccc1[C@H](C[N+]([O-])=O)c2c([nH]c3
    ccccc23)c4ccccc4; COc1ccccc1[C@H](C[N+](
    =O)[O-])c2c3ccccc3[nH]c2c4ccccc4; COc1cc
    ccc1[CH](C[N+]([O-])=O)c2c([nH]c3ccccc23
    )c4ccccc4; COc1ccccc1C(C[N+](=O)[O-])c2c
    3ccccc3[nH]c2c4ccccc4    		 3-[(1R)-1-(2-methoxyphenyl)-2-nitro-ethyl]-2-phenyl-1H-indole
    33026
    Q2M
    CHEMBL4641078    		 2 C23 H32 N8 O5 S InChI=1S/C23H32N8O5S/c24-
    15(23(34)35)3-4-29(6-13-7
    -30(8-13)9-14-2-1-5-37-14
    )10-16-18(32)19(33)22(36-
    16)31-12-28-17-20(25)26-1
    1-27-21(17)31/h1-2,5,11-1
    3,15-16,18-19,22,32-33H,3
    -4,6-10,24H2,(H,34,35)(H2
    ,25,26,27)/t15-,16+,18+,1
    9+,22+/m0/s1;
    KJOQVBZBXKPYJX-XVZIYINBSA-N    		 c1cc(sc1)CN2CC(C2)CN(CC[C@@H](C(=O)O)N)C
    [C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncn
    c5N)O)O; N[CH](CCN(CC1CN(C1)Cc2sccc2)C[C
    H]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)
    C(O)=O; N[C@@H](CCN(CC1CN(C1)Cc2sccc2)C[
    C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)n
    cnc45)C(O)=O; c1cc(sc1)CN2CC(C2)CN(CCC(C
    (=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O;
    c2nc1n(cnc1c(n2)N)C5C(C(O)C(CN(CCC(C(=O)
    O)N)CC3CN(C3)Cc4cccs4)O5)O    		 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(thiophen-2-yl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine
    33027
    Q2N
    CHEMBL2093230
    ZINC000012354579    		 1 C16 H12 F N3 O S InChI=1S/C16H12FN3OS/c17-
    12-6-4-11(5-7-12)9-15(21)
    20-16-19-14(10-22-16)13-3
    -1-2-8-18-13/h1-8,10H,9H2
    ,(H,19,20,21);
    MILLBOMBXCCZHF-UHFFFAOYSA-N    		 c1ccnc(c1)c2csc(n2)NC(=O)Cc3ccc(cc3)F; F
    c1ccc(CC(=O)Nc2scc(n2)c3ccccn3)cc1    		 2-(4-fluorophenyl)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide
    33028
    Q2O
    ZINC000001390247    		 7 C4 H7 N3 InChI=1S/C4H7N3/c1-7-4(5)
    2-3-6-7/h2-3H,5H2,1H3;
    JESRNIJXVIFVOV-UHFFFAOYSA-N    		 Cn1c(ccn1)N; Nc1ccnn1C; Cn1nccc1N 1-methyl-1H-pyrazol-5-amine
    33029
    Q2P
    CHEMBL4637676    		 2 C25 H33 Cl N8 O5 InChI=1S/C25H33ClN8O5/c26
    -16-3-1-2-14(6-16)7-33-9-
    15(10-33)8-32(5-4-17(27)2
    5(37)38)11-18-20(35)21(36
    )24(39-18)34-13-31-19-22(
    28)29-12-30-23(19)34/h1-3
    ,6,12-13,15,17-18,20-21,2
    4,35-36H,4-5,7-11,27H2,(H
    ,37,38)(H2,28,29,30)/t17-
    ,18+,20+,21+,24+/m0/s1;
    XCVJSTZYHUNTCU-XCPBYIKRSA-N    		 N[C@@H](CCN(CC1CN(C1)Cc2cccc(Cl)c2)C[C@H
    ]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc
    45)C(O)=O; c2nc1n(cnc1c(N)n2)C5C(C(O)C(C
    N(CC3CN(C3)Cc4cccc(c4)Cl)CCC(C(O)=O)N)O5
    )O; N[CH](CCN(CC1CN(C1)Cc2cccc(Cl)c2)C[C
    H]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)
    C(O)=O; c1cc(cc(c1)Cl)CN2CC(C2)CN(CCC(C(
    =O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O; c
    1cc(cc(c1)Cl)CN2CC(C2)CN(CC[C@@H](C(=O)O
    )N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c
    4ncnc5N)O)O    		 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine
    33030
    Q2Q    		 1 C19 H12 F3 N3 O InChI=1S/C19H12F3N3O/c20-
    19(21,22)17-16(13-9-5-2-6
    -10-13)18-23-14(11-15(26)
    25(18)24-17)12-7-3-1-4-8-
    12/h1-10H,11H2;
    QLWOIKQIMHVRGX-UHFFFAOYSA-N    		 FC(F)(F)c1nn2C(=O)CC(=Nc2c1c3ccccc3)c4cc
    ccc4; c1ccc(cc1)c2c(nn3c2N=C(CC3=O)c4ccc
    cc4)C(F)(F)F    		 3,5-diphenyl-2-(trifluoromethyl)-6~{H}-pyrazolo[1,5-a]pyrimidin-7-one
    33031
    Q2R
    CHEMBL4163662    		 4 C15 H12 O4 InChI=1S/C15H12O4/c1-19-1
    5(18)13-8-3-2-7-12(13)10-
    5-4-6-11(9-10)14(16)17/h2
    -9H,1H3,(H,16,17);
    WUPZXYHQWDAHQT-UHFFFAOYSA-N    		 COC(=O)c1ccccc1c2cccc(c2)C(=O)O; COC(=O)
    c1ccccc1c2cccc(c2)C(O)=O    		 3-(2-methoxycarbonylphenyl)benzoic acid
    33032
    Q2S
    CHEMBL4167738
    ZINC000002513025    		 4 C15 H11 N O2 InChI=1S/C15H11NO2/c17-15
    (18)13-3-1-2-10(9-13)11-4
    -5-14-12(8-11)6-7-16-14/h
    1-9,16H,(H,17,18);
    VKHHKQSCGXEKEE-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)O)c2ccc3c(c2)cc[nH]3; OC
    (=O)c1cccc(c1)c2ccc3[nH]ccc3c2    		 3-(1~{H}-indol-5-yl)benzoic acid
    33033
    Q2T
    CHEMBL3331521
    ZINC000098209330    		 4 C24 H28 N6 O2 InChI=1S/C24H28N6O2/c1-3-
    4-9-32-20-13-19(14-25-15-
    20)24-28-27-23-17(2)26-21
    -6-5-18(12-22(21)30(23)24
    )16-29-7-10-31-11-8-29/h5
    -6,12-15H,3-4,7-11,16H2,1
    -2H3;
    JJQZDOKXARNTKH-UHFFFAOYSA-N    		 O(c1cc(cnc1)c3nnc4c(nc2ccc(cc2n34)CN5CCO
    CC5)C)CCCC; CCCCOc1cc(cnc1)c2nnc3n2c4cc(
    ccc4nc3C)CN5CCOCC5; CCCCOc1cncc(c1)c2nnc
    3n2c4cc(CN5CCOCC5)ccc4nc3C    		 1-(5-butoxypyridin-3-yl)-4-methyl-8-(morpholin-4-ylmethyl)[1,2,4]triazolo[4,3-a]quinoxaline
    33034
    Q2U
    CHEMBL1417410
    ZINC000013598153    		 1 C19 H18 N2 O4 InChI=1S/C19H18N2O4/c1-24
    -16-8-4-5-9-17(16)25-11-1
    0-20-19(23)14-12-18(22)21
    -15-7-3-2-6-13(14)15/h2-9
    ,12H,10-11H2,1H3,(H,20,23
    )(H,21,22);
    IOKPKVSTRDCKNE-UHFFFAOYSA-N    		 COc1ccccc1OCCNC(=O)C2=CC(=O)Nc3ccccc23;
    COc1ccccc1OCCNC(=O)C2=CC(=O)Nc3c2cccc3;
    COc1ccccc1OCCNC(=O)C1=CC(=O)Nc2ccccc21    		 N-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
    33035
    Q2V
    CHEMBL4638624    		 2 C33 H42 N8 O5 InChI=1S/C33H42N8O5/c34-2
    5(33(44)45)12-14-40(18-26
    -28(42)29(43)32(46-26)41-
    20-38-27-30(35)36-19-37-3
    1(27)41)17-21-15-39(16-21
    )13-11-24(22-7-3-1-4-8-22
    )23-9-5-2-6-10-23/h1-10,1
    9-21,24-26,28-29,32,42-43
    H,11-18,34H2,(H,44,45)(H2
    ,35,36,37)/t25-,26+,28+,2
    9+,32+/m0/s1;
    VHPRRJZGFMSHQV-JUCHKJSUSA-N    		 c1ccc(cc1)C(CCN2CC(C2)CN(CC[C@@H](C(=O)O
    )N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c
    4ncnc5N)O)O)c6ccccc6; N[C@@H](CCN(CC1CN(
    CCC(c2ccccc2)c3ccccc3)C1)C[C@H]4O[C@H]([
    C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(O)=O;
    n6cnc5n(C4OC(CN(CC3CN(CCC(c1ccccc1)c2cc
    ccc2)C3)CCC(C(=O)O)N)C(C4O)O)cnc5c6N; c1
    ccc(cc1)C(CCN2CC(C2)CN(CCC(C(=O)O)N)CC3C
    (C(C(O3)n4cnc5c4ncnc5N)O)O)c6ccccc6; N[C
    H](CCN(CC1CN(CCC(c2ccccc2)c3ccccc3)C1)C[
    CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
    )C(O)=O    		 5'-([(3S)-3-amino-3-carboxypropyl]{[1-(3,3-diphenylpropyl)azetidin-3-yl]methyl}amino)-5'-deoxyadenosine
    33036
    Q2X
    CHEMBL5278668    		 2 C21 H17 Cl N2 O2 InChI=1S/C21H17ClN2O2/c22
    -19-12-11-16(20(25)23-14-
    15-7-3-1-4-8-15)13-18(19)
    21(26)24-17-9-5-2-6-10-17
    /h1-13H,14H2,(H,23,25)(H,
    24,26);
    FGJAFYUJIBFJCH-UHFFFAOYSA-N    		 Clc1ccc(cc1C(=O)Nc2ccccc2)C(=O)NCc3ccccc
    3; c1ccc(cc1)CNC(=O)c2ccc(c(c2)C(=O)Nc3c
    cccc3)Cl    		 4-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide
    33037
    Q2Y
    ZINC000038377625    		 2 C27 H25 N5 O5 S InChI=1S/C27H25N5O5S/c1-1
    6(33)23(13-26(35)36)32-25
    (34)12-19-10-11-20(38-19)
    14-29-27(37)17-6-8-18(9-7
    -17)30-24-15-28-21-4-2-3-
    5-22(21)31-24/h2-11,15,23
    H,12-14H2,1H3,(H,29,37)(H
    ,30,31)(H,32,34)(H,35,36)
    /t23-/m0/s1;
    AWDWUMHUHQJTTM-QHCPKHFHSA-N    		 CC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(s1)CNC(
    =O)c2ccc(cc2)Nc3cnc4ccccc4n3; CC(=O)[C@H
    ](CC(O)=O)NC(=O)Cc1sc(CNC(=O)c2ccc(Nc3cn
    c4ccccc4n3)cc2)cc1; O=C(NC(C(=O)C)CC(=O)
    O)Cc1sc(cc1)CNC(=O)c4ccc(Nc2nc3c(nc2)ccc
    c3)cc4; CC(=O)C(CC(=O)O)NC(=O)Cc1ccc(s1)
    CNC(=O)c2ccc(cc2)Nc3cnc4ccccc4n3; CC(=O)
    [CH](CC(O)=O)NC(=O)Cc1sc(CNC(=O)c2ccc(Nc
    3cnc4ccccc4n3)cc2)cc1    		 4-OXO-3-[2-(5-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-THIOPHEN-2-YL)-ACETYLAMINO]-PENTANOIC ACID
    33038
    Q2Z    		 2 C4 H6 B10 N O2 S InChI=1S/C4H6B10NO2S/c15-
    18(16,17)2-1-4-3-5(4)7(3)
    8(3)6(3,4)10(4)9(4,5)11(5
    ,7)13(7,8)12(6,8,10)14(9,
    10,11)13/h1-2H2,(H2,15,16
    ,17);
    KDWNCCPQOWBTBZ-UHFFFAOYSA-N    		 B1234B567B189B212B33%10B454B656B787B911C
    232B4%105C7612CCS(=O)(=O)N; N[S](=O)(=O)
    CC[C]1234[B]567[B]89%10[B]%11%12%13[B]58
    %14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]
    16%10[B]2%17%19[C]3%15%18[B]47%14%16    		 Carborane ethyl-sulfonamide
    33039
    Q30    		 1 C23 H34 O5 InChI=1S/C23H34O5/c1-20-7
    -3-15(24)12-22(20,26)9-5-
    18-17(20)4-8-21(2)16(6-10
    -23(18,21)27)14-11-19(25)
    28-13-14/h11,15-18,24,26-
    27H,3-10,12-13H2,1-2H3/t1
    5-,16+,17-,18-,20+,21+,22
    -,23-/m0/s1;
    QJPCKAJTLHDNCS-STPRYWCXSA-N    		 CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=CC(=O)O
    C5)O)C)O)O; C[C@]12CC[C@H](O)C[C@@]1(O)C
    C[C@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)
    C5=CC(=O)OC5; C[C@]12CC[C@@H](C[C@]1(CC[
    C@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=C
    C(=O)OC5)O)C)O)O; C[C]12CC[CH](O)C[C]1(O
    )CC[CH]3[CH]2CC[C]4(C)[CH](CC[C]34O)C5=C
    C(=O)OC5    		 3-[(3S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,5,14-tris(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
    33040
    Q31
    ZINC000095920998    		 3 C20 H25 N3 O5 InChI=1S/C20H25N3O5/c1-12
    (2)5-13(8-22-17(24)7-15-9
    -21-10-23-15)6-14-3-4-16-
    19(28-11-27-16)18(14)20(2
    5)26/h3-4,9-10,12-13H,5-8
    ,11H2,1-2H3,(H,21,23)(H,2
    2,24)(H,25,26)/t13-/m0/s1;
    CHUQQKDYOQZYHZ-ZDUSSCGKSA-N    		 CC(C)C[C@H](CNC(=O)Cc1c[nH]cn1)Cc2ccc3OC
    Oc3c2C(O)=O; CC(C)C[C@@H](Cc1ccc2c(c1C(=
    O)O)OCO2)CNC(=O)Cc3c[nH]cn3; CC(C)C[CH](
    CNC(=O)Cc1c[nH]cn1)Cc2ccc3OCOc3c2C(O)=O;
    O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)C
    c3ncnc3; CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)
    CNC(=O)Cc3c[nH]cn3    		 5-[(2S)-2-[[2-(1H-imidazol-4-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid
    33041
    Q33
    CHEMBL5289955    		 4 C21 H16 Cl2 N2 O2 InChI=1S/C21H16Cl2N2O2/c2
    2-18-12-15(20(26)24-13-14
    -7-3-1-4-8-14)11-17(19(18
    )23)21(27)25-16-9-5-2-6-1
    0-16/h1-12H,13H2,(H,24,26
    )(H,25,27);
    JMJCTRILCXRIOZ-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)c2cc(c(c(c2)Cl)Cl)C(=O)
    Nc3ccccc3; Clc1cc(cc(C(=O)Nc2ccccc2)c1Cl
    )C(=O)NCc3ccccc3    		 4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide
    33042
    Q34
    CHEMBL4633548    		 2 C25 H33 Cl N8 O5 InChI=1S/C25H33ClN8O5/c26
    -16-3-1-14(2-4-16)7-33-9-
    15(10-33)8-32(6-5-17(27)2
    5(37)38)11-18-20(35)21(36
    )24(39-18)34-13-31-19-22(
    28)29-12-30-23(19)34/h1-4
    ,12-13,15,17-18,20-21,24,
    35-36H,5-11,27H2,(H,37,38
    )(H2,28,29,30)/t17-,18+,2
    0+,21+,24+/m0/s1;
    BNFSVXBSRYHZTB-XCPBYIKRSA-N    		 c1cc(ccc1CN2CC(C2)CN(CCC(C(=O)O)N)CC3C(C
    (C(O3)n4cnc5c4ncnc5N)O)O)Cl; N[CH](CCN(C
    C1CN(C1)Cc2ccc(Cl)cc2)C[CH]3O[CH]([CH](O
    )[CH]3O)n4cnc5c(N)ncnc45)C(O)=O; c1cc(cc
    c1CN2CC(C2)CN(CC[C@@H](C(=O)O)N)C[C@@H]3
    [C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
    )Cl; N[C@@H](CCN(CC1CN(C1)Cc2ccc(Cl)cc2)
    C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N
    )ncnc45)C(O)=O; O=C(O)C(N)CCN(CC1CN(C1)C
    c2ccc(cc2)Cl)CC3C(O)C(O)C(O3)n5c4ncnc(c4
    nc5)N    		 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(4-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine
    33043
    Q35
    CHEMBL3585575
    ZINC000220931040    		 1 C33 H35 N3 O9 InChI=1S/C33H35N3O9/c1-6-
    28(29-19-27(35-45-29)22-1
    2-14-24(15-13-22)44-33(2,
    3)30(37)38)43-32(40)36(20
    -21-10-8-7-9-11-21)31(39)
    34-23-16-25(41-4)18-26(17
    -23)42-5/h7-19,28H,6,20H2
    ,1-5H3,(H,34,39)(H,37,38)
    /t28-/m1/s1;
    WSCPDRVLOQMVLP-MUUNZHRXSA-N    		 CC[C@@H](OC(=O)N(Cc1ccccc1)C(=O)Nc2cc(OC
    )cc(OC)c2)c3onc(c3)c4ccc(OC(C)(C)C(O)=O)
    cc4; CC[CH](OC(=O)N(Cc1ccccc1)C(=O)Nc2cc
    (OC)cc(OC)c2)c3onc(c3)c4ccc(OC(C)(C)C(O)
    =O)cc4; CC[C@H](c1cc(no1)c2ccc(cc2)OC(C)
    (C)C(=O)O)OC(=O)N(Cc3ccccc3)C(=O)Nc4cc(c
    c(c4)OC)OC; CCC(c1cc(no1)c2ccc(cc2)OC(C)
    (C)C(=O)O)OC(=O)N(Cc3ccccc3)C(=O)Nc4cc(c
    c(c4)OC)OC    		 2-[4-[5-[(1~{R})-1-[(3,5-dimethoxyphenyl)carbamoyl-(phenylmethyl)carbamoyl]oxypropyl]-1,2-oxazol-3-yl]phenoxy]-2-methyl-propanoic acid
    33044
    Q36    		 1 C16 H15 N3 O InChI=1S/C16H15N3O/c1-11-
    6-7-18-10-15(11)19-16(20)
    12(2)14-5-3-4-13(8-14)9-1
    7/h3-8,10,12H,1-2H3,(H,19
    ,20)/t12-/m1/s1;
    QZIZMNNUMXCPSV-GFCCVEGCSA-N    		 Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2)C#N; C[
    CH](C(=O)Nc1cnccc1C)c2cccc(c2)C#N; Cc1cc
    ncc1NC(=O)C(C)c2cccc(c2)C#N; C[C@@H](C(=
    O)Nc1cnccc1C)c2cccc(c2)C#N; O=C(Nc1cnccc
    1C)C(C)c1cccc(C#N)c1    		 (2R)-2-(3-cyanophenyl)-N-(4-methylpyridin-3-yl)propanamide
    33045
    Q38    		 1 C7 H12 B9 N O2 S InChI=1S/C7H12B9NO2S/c17-
    20(18,19)5-3-1-2-4-7-6-8-
    10-9(7)13(7)11(6,7)12(6,8
    )14(8,10)15(9,10,13)16(11
    ,12,13)14/h1-5H2,(H2,17,1
    8,19);
    GTLHEFZDKOVWKR-UHFFFAOYSA-N    		 N[S](=O)(=O)CCCCC[C+]123[B-]45[B+]67[B-]
    89[C@]1%10[B]8%11%12[B]69%13[B]47%14[B]2
    5%15[B]3%10%11[B]%12%13%14%15; N[S](=O)(
    =O)CCCCC[C+]123[B-]45[B+]67[B-]89[C]1%10
    [B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%1
    0%11[B]%12%13%14%15; B123B45B167B289B31B
    823B966B744B622[C@]45C321CCCCCS(=O)(=O)N
    ; B123B45B167B289B31B823B966B744B622C45C
    321CCCCCS(=O)(=O)N    		 Carborane nido-pentyl-sulfonamide
    33046
    Q39
    ZINC000019819661    		 3 C17 H21 N3 O2 S2 InChI=1S/C17H21N3O2S2/c1-
    11-19-16(13-3-2-10-23-13)
    14(24-11)4-5-15(21)20-8-6
    -12(7-9-20)17(18)22/h2-3,
    10,12H,4-9H2,1H3,(H2,18,2
    2);
    HRZYWKOZIFTEHZ-UHFFFAOYSA-N    		 Cc1nc(c(s1)CCC(=O)N2CCC(CC2)C(=O)N)c3ccc
    s3; Cc1sc(CCC(=O)N2CCC(CC2)C(N)=O)c(n1)c
    3sccc3    		 1-[3-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)propanoyl]piperidine-4-carboxamide
    33047
    Q3A
    CHEMBL4635558    		 3 C23 H22 F N5 O3 S InChI=1S/C23H22FN5O3S/c1-
    13-4-5-15(14(2)28-13)18-1
    1-26-23(29-12-27-22(21(18
    )29)33(3,30)31)25-10-17-1
    6-8-9-32-20(16)7-6-19(17)
    24/h4-7,11-12H,8-10H2,1-3
    H3,(H,25,26);
    BXNZBHMPQIUISX-UHFFFAOYSA-N    		 Cc1ccc(c(n1)C)c2cnc(n3c2c(nc3)S(=O)(=O)C
    )NCc4c(ccc5c4CCO5)F; c2(c(c1CCOc1cc2)CNc
    3n5c(c(cn3)c4ccc(C)nc4C)c(S(=O)(C)=O)nc5
    )F; Cc1ccc(c(C)n1)c2cnc(NCc3c(F)ccc4OCCc
    34)n5cnc(c25)[S](C)(=O)=O    		 8-(2,6-dimethylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine
    33048
    Q3B
    ZINC000230472326    		 1 C27 H26 N8 O3 S InChI=1S/C27H26N8O3S/c1-3
    7-19-9-7-17(8-10-19)32-27
    (36)33-18-5-2-4-16(12-18)
    21-23(35(15-31-21)13-20-6
    -3-11-38-20)26-34-22-24(2
    8)29-14-30-25(22)39-26/h2
    ,4-5,7-10,12,14-15,20H,3,
    6,11,13H2,1H3,(H2,28,29,3
    0)(H2,32,33,36)/t20-/m0/s
    1;
    ABVBWRLOEHXZBY-FQEVSTJZSA-N    		 COc1ccc(NC(=O)Nc2cccc(c2)c3ncn(C[CH]4CCC
    O4)c3c5sc6ncnc(N)c6n5)cc1; COc1ccc(NC(=O
    )Nc2cccc(c2)c3ncn(C[C@@H]4CCCO4)c3c5sc6n
    cnc(N)c6n5)cc1; COc1ccc(cc1)NC(=O)Nc2ccc
    c(c2)c3c(n(cn3)CC4CCCO4)c5nc6c(ncnc6s5)N
    ; COc1ccc(cc1)NC(=O)Nc2cccc(c2)c3c(n(cn3
    )C[C@@H]4CCCO4)c5nc6c(ncnc6s5)N    		 1-[3-[5-(7-aminothiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-tetrahydrofuran-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea
    33049
    Q3C
    CHEMBL275098
    ZINC000000265642    		 3 C10 H7 N O2 InChI=1S/C10H7NO2/c12-10(
    13)8-5-7-3-1-2-4-9(7)11-6
    -8/h1-6H,(H,12,13);
    DJXNJVFEFSWHLY-UHFFFAOYSA-N    		 O=C(O)c1cc2ccccc2nc1; c1ccc2c(c1)cc(cn2)
    C(=O)O; OC(=O)c1cnc2ccccc2c1    		 quinoline-3-carboxylic acid
    33050
    Q3D
    CHEMBL4637520    		 2 C24 H22 F N5 O3 S InChI=1S/C24H22FN5O3S/c1-
    34(31,32)23-22-17(15-4-6-
    20(26-10-15)14-2-3-14)11-
    27-24(30(22)13-29-23)28-1
    2-18-16-8-9-33-21(16)7-5-
    19(18)25/h4-7,10-11,13-14
    H,2-3,8-9,12H2,1H3,(H,27,
    28);
    BMLWIABJRSYZDK-UHFFFAOYSA-N    		 CS(=O)(=O)c1c2c(cnc(n2cn1)NCc3c(ccc4c3CC
    O4)F)c5ccc(nc5)C6CC6; n2c(n1c(c(S(=O)(=O
    )C)nc1)c(c2)c3cnc(cc3)C4CC4)NCc6c(F)ccc5
    c6CCO5; C[S](=O)(=O)c1ncn2c(NCc3c(F)ccc4
    OCCc34)ncc(c5ccc(nc5)C6CC6)c12    		 8-(6-cyclopropylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine
    33051
    Q3E    		 1 C5 H8 B10 N O2 S InChI=1S/C5H8B10NO2S/c16-
    19(17,18)3-1-2-5-4-6(5)8(
    4)9(4)7(4,5)11(5)10(5,6)1
    2(6,8)14(8,9)13(7,9,11)15
    (10,11,12)14/h1-3H2,(H2,1
    6,17,18);
    NPBJGJSEUGLXDO-UHFFFAOYSA-N    		 N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]%
    11%12%13[B]58%14[B]%11%15%16[B]%12%17%18
    [B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B
    ]47%14%16; B1234B567B189B212B33%10B454B6
    56B787B911C232B4%105C7612CCCS(=O)(=O)N    		 Carborane propyl-sulfonamide
    33052
    Q3F
    ZINC000002552486    		 3 C4 H7 N3 InChI=1S/C4H7N3/c1-7-3-4(
    5)2-6-7/h2-3H,5H2,1H3;
    LBGSWBJURUFGLR-UHFFFAOYSA-N    		 Nc1cn(C)nc1; Cn1cc(cn1)N; Cn1cc(N)cn1 1-methyl-1H-pyrazol-4-amine
    33053
    Q3G    		 19 C40 H78 N O10 P InChI=1S/C40H78NO10P/c1-3
    -5-7-9-11-13-15-17-18-20-
    21-23-25-27-29-31-38(42)4
    8-33-36(34-49-52(46,47)50
    -35-37(41)40(44)45)51-39(
    43)32-30-28-26-24-22-19-1
    6-14-12-10-8-6-4-2/h36-37
    H,3-35,41H2,1-2H3,(H,44,4
    5)(H,46,47)/t36-,37+/m0/s
    1;
    WZFUPCSEUKNOBF-PQQNNWGCSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O
    )OC[C@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC;
    CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=
    O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC;
    C(CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)O
    CC(C(O)=O)N)OC(=O)CCCCCCCCCCCCCCC; CCCCC
    CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)
    O)N)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCC
    CCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@@H](N
    )C(O)=O)OC(=O)CCCCCCCCCCCCCCC    		 O-[(R)-[(2S)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl]-D-serine
    33054
    Q3H    		 2 C8 H14 B9 N O2 S InChI=1S/C8H14B9NO2S/c18-
    21(19,20)6-4-2-1-3-5-8-7-
    9-11-10(8)14(8)12(7,8)13(
    7,9)15(9,11)16(10,11,14)1
    7(12,13,14)15/h1-6H2,(H2,
    18,19,20);
    ZJMKFWIYZXXSSP-UHFFFAOYSA-N    		 B123B45B167B289B31B823B966B744B622C45C32
    1CCCCCCS(=O)(=O)N; N[S](=O)(=O)CCCCCC[C+
    ]123[B-]45[B-]67[B+]89[C]1%10[B]8%11%12[
    B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%
    13%14%15; N[S](=O)(=O)CCCCCC[C+]123[B-]4
    5[B-]67[B+]89[C@@]1%10[B]8%11%12[B]69%13
    [B]47%14[B]25%15[B]3%10%11[B]%12%13%14%1
    5    		 Carborane nido-hexyl-sulfonamide
    33055
    Q3J    		 2 C16 H20 B F2 N3 O InChI=1S/C16H20BF2N3O/c1-
    5-21(6-2)13-8-7-12-9-15-1
    6(23)20(4)11(3)22(15)17(1
    8,19)14(12)10-13/h7-10H,5
    -6H2,1-4H3;
    OOEJBECJAKZKRT-UHFFFAOYSA-N    		 CCN(CC)c1ccc2C=C3C(=O)N(C)C(=[N+]3[B-](F
    )(F)c2c1)C; [B-]1(c2cc(ccc2C=C3[N+]1=C(N
    (C3=O)C)C)N(CC)CC)(F)F    		 12-(diethylamino)-2,2-bis(fluoranyl)-4,5-dimethyl-5-aza-3-azonia-2-boranuidatricyclo[7.4.0.0^{3,7}]trideca-1(13),3,7,9,11-pentaen-6-one
    33056
    Q3K    		 2 C8 H14 B10 N O2 S InChI=1S/C8H14B10NO2S/c19
    -22(20,21)6-4-2-1-3-5-8-7
    -9(8)11(7)12(7)10(7,8)14(
    8)13(8,9)15(9,11)17(11,12
    )16(10,12,14)18(13,14,15)
    17/h1-6H2,(H2,19,20,21);
    BDVAUBUIUJMBTE-UHFFFAOYSA-N    		 N[S](=O)(=O)CCCCCC[C]1234[B]567[B]89%10[
    B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17
    %18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%1
    8[B]47%14%16; B1234B567B189B212B33%10B45
    4B656B787B911C232B4%105C7612CCCCCCS(=O)(
    =O)N    		 Carborane closo-hexyl-sulfonamide
    33057
    Q3L    		 4 C17 H31 N4 O7 S InChI=1S/C17H30N4O7S/c1-7
    (22)10(18)14-12(24)11(23)
    13(25)16(28-14)29-17-19-6
    -8(20-17)5-9(15(26)27)21(
    2,3)4/h6-7,9-14,16,22-25H
    ,5,18H2,1-4H3,(H-,19,20,2
    6,27)/p+1/t7-,9+,10-,11+,
    12-,13-,14-,16+/m1/s1;
    MZDFOQLXMBUKGA-HNXDCMGUSA-O    		 C[C@H]([C@H]([C@@H]1[C@@H]([C@@H]([C@H](
    [C@@H](O1)Sc2[nH]c(cn2)C[C@@H](C(=O)O)[N
    +](C)(C)C)O)O)O)N)O; CC(C(C1C(C(C(C(O1)S
    c2[nH]c(cn2)CC(C(=O)O)[N+](C)(C)C)O)O)O)
    N)O; C[C@@H](O)[C@@H](N)[C@H]1O[C@@H](Sc
    2[nH]c(C[C@@H](C(O)=O)[N+](C)(C)C)cn2)[C
    @H](O)[C@@H](O)[C@H]1O; C[CH](O)[CH](N)[
    CH]1O[CH](Sc2[nH]c(C[CH](C(O)=O)[N+](C)(
    C)C)cn2)[CH](O)[CH](O)[CH]1O    		 (2~{S})-3-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-[(1~{R},2~{R})-1-azanyl-2-oxidanyl-propyl]-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-1~{H}-imidazol-5-yl]-2-(trimethyl-$l^{4}-azanyl)propanoic acid
    33058
    Q3M    		 1 C10 H19 N O4 S InChI=1S/C10H19NO4S/c1-5(
    13)11-8-7(16-2)3-6(4-12)9
    (14)10(8)15/h6-10,12,14-1
    5H,3-4H2,1-2H3,(H,11,13)/
    t6-,7+,8+,9+,10-/m1/s1;
    ZYKRTEHWXBHGOU-SQQIUAQRSA-N    		 CSC1CC(CO)C(O)C(O)C1NC(C)=O; CC(=O)N[C@H
    ]1[C@H](C[C@@H]([C@@H]([C@@H]1O)O)CO)SC;
    CC(=O)NC1C(CC(C(C1O)O)CO)SC; CS[CH]1C[C
    H](CO)[CH](O)[CH](O)[CH]1NC(C)=O; CS[C@H
    ]1C[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=
    O    		 Methyl 2-(acetylamino)-2-deoxy-1-thio-alpha-D-galactopyranose;
    N-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4-(hydroxymethyl)-6-(methylsulfanyl)cyclohexyl]acetamide
    33059
    Q3N    		 2 C7 H12 B10 N O2 S InChI=1S/C7H12B10NO2S/c18
    -21(19,20)5-3-1-2-4-7-6-8
    (7)10(6)11(6)9(6,7)13(7)1
    2(7,8)14(8,10)16(10,11)15
    (9,11,13)17(12,13,14)16/h
    1-5H2,(H2,18,19,20);
    UPSPEVYNSROCDN-UHFFFAOYSA-N    		 B1234B567B189B212B33%10B454B656B787B911C
    232B4%105C7612CCCCCS(=O)(=O)N; N[S](=O)(
    =O)CCCCC[C]1234[B]567[B]89%10[B]%11%12%1
    3[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13
    %19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%
    16    		 Carborane closo-pentyl-sulfonamide
    33060
    Q3O
    CHEMBL5282387    		 1 C6 H5 N O4 InChI=1S/C6H5NO4/c8-3-1-2
    -7-4(5(3)9)6(10)11/h1-2,9
    H,(H,7,8)(H,10,11);
    NLNJLZRQHDZFBV-UHFFFAOYSA-N    		 OC1=C(NC=CC1=O)C(=O)O; OC(=O)C1=C(O)C(=O
    )C=CN1; C1=CNC(=C(C1=O)O)C(=O)O    		 3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
    33061
    Q3P    		 0 C8 H17 N3 O3 InChI=1S/C8H17N3O3/c9-5-7
    (12)11-4-2-1-3-6(10)8(13)
    14/h6H,1-5,9-10H2,(H,11,1
    2)(H,13,14)/t6-/m0/s1;
    YOYBPHLYMUAKGZ-LURJTMIESA-N    		 C(CCNC(=O)CN)C[C@@H](C(=O)O)N; NCC(=O)NC
    CCC[CH](N)C(O)=O; C(CCNC(=O)CN)CC(C(=O)O
    )N; NCC(=O)NCCCC[C@H](N)C(O)=O; C(CN)(NC
    CCCC(N)C(O)=O)=O    		 N~6~-glycyl-L-lysine
    33062
    Q3Q    		 2 C6 H10 B10 N O2 S InChI=1S/C6H10B10NO2S/c17
    -20(18,19)4-2-1-3-6-5-7(6
    )9(5)10(5)8(5,6)12(6)11(6
    ,7)13(7,9)15(9,10)14(8,10
    ,12)16(11,12,13)15/h1-4H2
    ,(H2,17,18,19);
    IVOGNIVEOIPVME-UHFFFAOYSA-N    		 B1234B567B189B212B33%10B454B656B787B911C
    232B4%105C7612CCCCS(=O)(=O)N; N[S](=O)(=
    O)CCCC[C]1234[B]567[B]89%10[B]%11%12%13[
    B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%1
    9[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16    		 Carborane closo-butyl-sulfonamide
    33063
    Q3R
    CHEMBL5185035    		 2 C51 H58 F3 N9 O7 S InChI=1S/C51H58F3N9O7S/c1
    -30-44(71-29-58-30)33-10-
    8-31(9-11-33)26-57-48(69)
    41-24-36(64)28-63(41)49(7
    0)45(50(2,3)4)60-42(65)7-
    6-18-55-46(67)34-14-12-32
    (13-15-34)35-16-17-40(62-
    21-19-61(5)20-22-62)39(23
    -35)59-47(68)37-27-56-43(
    66)25-38(37)51(52,53)54/h
    8-17,23,25,27,29,36,41,45
    ,64H,6-7,18-22,24,26,28H2
    ,1-5H3,(H,55,67)(H,56,66)
    (H,57,69)(H,59,68)(H,60,6
    5)/t36-,41+,45-/m1/s1;
    KFCLTULBYCCZBG-LTJJNQLXSA-N    		 CN1CCN(CC1)c2ccc(cc2NC(=O)c3cnc(O)cc3C(F
    )(F)F)c4ccc(cc4)C(=O)NCCCC(=O)N[C@H](C(=
    O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6)c7s
    cnc7C)C(C)(C)C; CN1CCN(CC1)c2ccc(cc2NC(=
    O)c3cnc(O)cc3C(F)(F)F)c4ccc(cc4)C(=O)NCC
    CC(=O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)NC
    c6ccc(cc6)c7scnc7C)C(C)(C)C; Cc1c(scn1)c
    2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C
    @H](C(C)(C)C)NC(=O)CCCNC(=O)c4ccc(cc4)c5
    ccc(c(c5)NC(=O)c6cnc(cc6C(F)(F)F)O)N7CCN
    (CC7)C)O; Cc1c(scn1)c2ccc(cc2)CNC(=O)C3C
    C(CN3C(=O)C(C(C)(C)C)NC(=O)CCCNC(=O)c4cc
    c(cc4)c5ccc(c(c5)NC(=O)c6cnc(cc6C(F)(F)F
    )O)N7CCN(CC7)C)O    		 ~{N}-[5-[4-[[4-[[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butyl]carbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxidanyl-4-(trifluoromethyl)pyridine-3-carboxamide
    33064
    Q3S
    ZINC000095483611    		 0 C4 H10 N2 O2 InChI=1S/C4H10N2O2/c1-2(5
    )3(6)4(7)8/h2-3H,5-6H2,1H
    3,(H,7,8)/t2-,3+/m0/s1;
    SXGMVGOVILIERA-STHAYSLISA-N    		 CC(C(C(=O)O)N)N; C[C@H](N)[C@@H](N)C(O)=
    O; C[CH](N)[CH](N)C(O)=O; NC(C(O)=O)C(C)
    N; C[C@@H]([C@H](C(=O)O)N)N    		 (2R,3S)-2,3-diaminobutanoic acid
    33065
    Q3T    		 1 C3 H4 B10 N O2 S InChI=1S/C3H4B10NO2S/c14-
    17(15,16)1-3-2-4(3)6(2)7(
    2)5(2,3)9(3)8(3,4)10(4,6)
    12(6,7)11(5,7,9)13(8,9,10
    )12/h1H2,(H2,14,15,16);
    OERSCPIETLGSDG-UHFFFAOYSA-N    		 N[S](=O)(=O)C[C]1234[B]567[B]89%10[B]%11
    %12%13[B]58%14[B]%11%15%16[B]%12%17%18[B
    ]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]4
    7%14%16; B1234B567B189B212B33%10B454B656
    B787B911C232B4%105C7612CS(=O)(=O)N    		 Carborane methyl-sulfonamide
    33066
    Q3U    		 1 C12 H11 Cl N4 O InChI=1S/C12H11ClN4O/c13-
    8-2-1-3-10(4-8)16-12(18)1
    7-11-5-9(14)6-15-7-11/h1-
    7H,14H2,(H2,16,17,18);
    NNDMILIBNSMJII-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)NC(=O)Nc2cc(cnc2)N; Nc1cnc
    c(NC(=O)Nc2cccc(Cl)c2)c1; O=C(Nc1cc(N)cn
    c1)Nc1cccc(Cl)c1    		 N-(5-aminopyridin-3-yl)-N'-(3-chlorophenyl)urea
    33067
    Q3V
    ZINC000004521935    		 2 C15 H21 N5 O5 InChI=1S/C15H21N5O5/c1-8(
    4-21)2-3-16-13-10-14(18-6
    -17-13)20(7-19-10)15-12(2
    4)11(23)9(5-22)25-15/h2,6
    -7,9,11-12,15,21-24H,3-5H
    2,1H3,(H,16,17,18)/b8-2+/
    t9-,11-,12-,15-/m1/s1;
    GOSWTRUMMSCNCW-HNNGNKQASA-N    		 CC(/CO)=C\CNc1ncnc2n(cnc12)[C@@H]3O[C@H]
    (CO)[C@@H](O)[C@H]3O; CC(CO)=CCNc1ncnc2n
    (cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O; C/C(
    CO)=C\CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O; CC
    (=CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O)
    CO; C/C(=C\CNc1c2c(ncn1)n(cn2)[C@H]3[C@@
    H]([C@@H]([C@H](O3)CO)O)O)/CO    		 N-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]adenosine
    33068
    Q3W    		 2 C6 H10 B9 N O2 S InChI=1S/C6H10B9NO2S/c16-
    19(17,18)4-2-1-3-6-5-7-9-
    8(6)12(6)10(5,6)11(5,7)13
    (7,9)14(8,9,12)15(10,11,1
    2)13/h1-4H2,(H2,16,17,18);
    GIOOYPGZXWIHKJ-UHFFFAOYSA-N    		 B123B45B167B289B31B823B966B744B622C45C32
    1CCCCS(=O)(=O)N; N[S](=O)(=O)CCCC[C+]123
    [B-]45[B-]67[B+]89[C]1%10[B]8%11%12[B]69
    %13[B]47%14[B]25%15[B]3%10%11[B]%12%13%1
    4%15; N[S](=O)(=O)CCCC[C+]123[B-]45[B-]6
    7[B+]89[C@@]1%10[B]8%11%12[B]69%13[B]47%
    14[B]25%15[B]3%10%11[B]%12%13%14%15    		 Carborane nido-butyl-sulfonamide
    33069
    Q3X    		 4 C58 H72 F3 N9 O11 S InChI=1S/C58H72F3N9O11S/c
    1-37-51(82-36-65-37)40-8-
    6-38(7-9-40)33-64-55(76)4
    8-31-43(71)35-70(48)56(77
    )52(57(2,3)4)67-49(72)16-
    22-78-24-26-80-28-29-81-2
    7-25-79-23-17-62-53(74)41
    -12-10-39(11-13-41)42-14-
    15-47(69-20-18-68(5)19-21
    -69)46(30-42)66-54(75)44-
    34-63-50(73)32-45(44)58(5
    9,60)61/h6-15,30,32,34,36
    ,43,48,52,71H,16-29,31,33
    ,35H2,1-5H3,(H,62,74)(H,6
    3,73)(H,64,76)(H,66,75)(H
    ,67,72)/t43-,48+,52-/m1/s
    1;
    MZOFELXFRDGDBN-GYPJNVOQSA-N    		 CN1CCN(CC1)c2ccc(cc2NC(=O)c3cnc(O)cc3C(F
    )(F)F)c4ccc(cc4)C(=O)NCCOCCOCCOCCOCCC(=O
    )N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6
    ccc(cc6)c7scnc7C)C(C)(C)C; Cc1c(scn1)c2c
    cc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC
    (=O)CCOCCOCCOCCOCCNC(=O)c4ccc(cc4)c5ccc(
    c(c5)NC(=O)c6cnc(cc6C(F)(F)F)O)N7CCN(CC7
    )C)O; Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3
    C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCOC
    COCCOCCOCCNC(=O)c4ccc(cc4)c5ccc(c(c5)NC(
    =O)c6cnc(cc6C(F)(F)F)O)N7CCN(CC7)C)O; CN
    1CCN(CC1)c2ccc(cc2NC(=O)c3cnc(O)cc3C(F)(
    F)F)c4ccc(cc4)C(=O)NCCOCCOCCOCCOCCC(=O)N
    [CH](C(=O)N5C[CH](O)C[CH]5C(=O)NCc6ccc(c
    c6)c7scnc7C)C(C)(C)C    		 ~{N}-[5-[4-[2-[2-[2-[2-[3-[[3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxidanylidene-4-(trifluoromethyl)-3~{H}-pyridine-3-carboxamide
    33070
    Q3Y
    CHEMBL4439154    		 1 C23 H21 Cl F N3 O4 InChI=1S/C23H21ClFN3O4/c2
    4-15-4-1-3-13(12-7-8-12)1
    9(15)22(30)28-17-6-2-5-16
    (25)20(17)21(26-28)27-10-
    9-14(23(31)32)18(29)11-27
    /h1-6,12,14,18,29H,7-11H2
    ,(H,31,32)/t14-,18-/m1/s1;
    IBIKHMZPHNKTHM-RDTXWAMCSA-N    		 O[C@@H]1CN(CC[C@H]1C(O)=O)c2nn(C(=O)c3c(
    Cl)cccc3C4CC4)c5cccc(F)c25; c1cc(c(c(c1)
    Cl)C(=O)n2c3cccc(c3c(n2)N4CC[C@H]([C@@H]
    (C4)O)C(=O)O)F)C5CC5; O[CH]1CN(CC[CH]1C(
    O)=O)c2nn(C(=O)c3c(Cl)cccc3C4CC4)c5cccc(
    F)c25; n1(nc(c2c(F)cccc12)N3CC(C(C(=O)O)
    CC3)O)C(c4c(cccc4C5CC5)Cl)=O; c1cc(c(c(c
    1)Cl)C(=O)n2c3cccc(c3c(n2)N4CCC(C(C4)O)C
    (=O)O)F)C5CC5    		 (3S,4R)-1-[1-(2-chloro-6-cyclopropylbenzene-1-carbonyl)-4-fluoro-1H-indazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
    33071
    Q3Z    		 0 C20 H17 N5 O4 Pt InChI=1S/C20H11N3O4.2H3N.
    Pt/c24-17-11-1-3-13-16-14
    (4-2-12(15(11)16)18(25)22
    -17)20(27)23(19(13)26)9-1
    0-5-7-21-8-6-10;;;/h1-8H,
    9H2,(H,22,24,25);2*1H3;;
    KUFSUTVUWNDAOZ-UHFFFAOYSA-N    		 c1cc2c3c(ccc4c3c1C(=O)NC4=O)C(=O)N(C2=O)
    CC5=CC=[N](C=C5)[Pt]([NH3])[NH3]; N.N.[P
    t].O=C1NC(=O)c2ccc3C(=O)N(Cc4ccncc4)C(=O
    )c5ccc1c2c35    		 Pt(NH3)2(2-(pyridin-4-ylmethyl)benzo-[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone)
    33072
    Q40
    ZINC000000757318    		 1 C14 H20 N2 O InChI=1S/C14H20N2O/c15-14
    (17)13-7-10-16(11-8-13)9-
    6-12-4-2-1-3-5-12/h1-5,13
    H,6-11H2,(H2,15,17);
    UCBQQQVQLFPZOE-UHFFFAOYSA-N    		 NC(=O)C1CCN(CCc2ccccc2)CC1; NC(=O)C1CCN(
    CC1)CCc2ccccc2; c1ccc(cc1)CCN2CCC(CC2)C(
    =O)N    		 1-(2-phenylethyl)piperidine-4-carboxamide
    33073
    Q41    		 2 C30 H32 F N4 O3 InChI=1S/C30H31FN4O3/c1-1
    9-11-22(31)5-6-25(19)27-1
    4-21(18-35-10-9-33(2)30(3
    5)32)15-28-26(27)7-8-34(2
    9(28)36)17-20-12-23(37-3)
    16-24(13-20)38-4/h5-6,9-1
    6,32H,7-8,17-18H2,1-4H3/p
    +1;
    PKONCIPMLLIAIL-UHFFFAOYSA-O    		 COc1cc(CN2CCc3c(cc(C[n+]4ccn(C)c4N)cc3c5
    ccc(F)cc5C)C2=O)cc(OC)c1; Cn1cc[n+](Cc2c
    c(c3CCN(Cc4cc(OC)cc(OC)c4)C(=O)c3c2)c2cc
    c(F)cc2C)c1N; Cc1cc(ccc1c2cc(cc3c2CCN(C3
    =O)Cc4cc(cc(c4)OC)OC)C[n+]5ccn(c5N)C)F    		 2-amino-3-{[(5P)-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-1-methyl-1H-imidazol-3-ium
    33074
    Q42
    ZINC000002555638    		 0 C9 H15 N O2 InChI=1S/C9H15NO2/c11-9(1
    2)8-5-6-3-1-2-4-7(6)10-8/
    h6-8,10H,1-5H2,(H,11,12)/
    t6-,7+,8+/m1/s1;
    CQYBNXGHMBNGCG-CSMHCCOUSA-N    		 OC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1; OC(=O
    )[CH]1C[CH]2CCCC[CH]2N1; C1CC[C@H]2[C@H]
    (C1)C[C@H](N2)C(=O)O; C1CCC2C(C1)CC(N2)C
    (=O)O    		 (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
    33075
    Q43
    CHEMBL5201006    		 2 C56 H60 F3 N9 O7 S InChI=1S/C56H60F3N9O7S/c1
    -33-49(76-32-63-33)38-12-
    10-36(11-13-38)29-62-53(7
    4)46-26-41(69)31-68(46)54
    (75)50(55(2,3)4)65-48(71)
    24-34-6-8-35(9-7-34)28-61
    -51(72)39-16-14-37(15-17-
    39)40-18-19-45(67-22-20-6
    6(5)21-23-67)44(25-40)64-
    52(73)42-30-60-47(70)27-4
    3(42)56(57,58)59/h6-19,25
    ,27,30,32,41,46,50,69H,20
    -24,26,28-29,31H2,1-5H3,(
    H,60,70)(H,61,72)(H,62,74
    )(H,64,73)(H,65,71)/t41-,
    46+,50-/m1/s1;
    PJYZWCPLYVFKHH-PNWJTEEHSA-N    		 Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H]
    (CN3C(=O)[C@H](C(C)(C)C)NC(=O)Cc4ccc(cc4
    )CNC(=O)c5ccc(cc5)c6ccc(c(c6)NC(=O)c7cnc
    (cc7C(F)(F)F)O)N8CCN(CC8)C)O; CN1CCN(CC1
    )c2ccc(cc2NC(=O)c3cnc(O)cc3C(F)(F)F)c4cc
    c(cc4)C(=O)NCc5ccc(CC(=O)N[CH](C(=O)N6C[
    CH](O)C[CH]6C(=O)NCc7ccc(cc7)c8scnc8C)C(
    C)(C)C)cc5; CN1CCN(CC1)c2ccc(cc2NC(=O)c3
    cnc(O)cc3C(F)(F)F)c4ccc(cc4)C(=O)NCc5ccc
    (CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=
    O)NCc7ccc(cc7)c8scnc8C)C(C)(C)C)cc5; Cc1
    c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C
    (C)(C)C)NC(=O)Cc4ccc(cc4)CNC(=O)c5ccc(cc
    5)c6ccc(c(c6)NC(=O)c7cnc(cc7C(F)(F)F)O)N
    8CCN(CC8)C)O    		 ~{N}-[5-[4-[[4-[2-[[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]phenyl]methylcarbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxidanyl-4-(trifluoromethyl)pyridine-3-carboxamide
    33076
    Q44
    CHEMBL1224659
    ZINC000000058129    		 0 C7 H7 N5 O2 InChI=1S/C7H7N5O2/c1-3(13
    )10-7-11-5-4(6(14)12-7)8-
    2-9-5/h2H,1H3,(H3,8,9,10,
    11,12,13,14);
    MXSMRDDXWJSGMC-UHFFFAOYSA-N    		 CC(=O)NC1=NC(=O)c2nc[nH]c2N1; C1(N=C(NC(
    C)=O)Nc2c1ncn2)=O; CC(=O)NC1=NC(=O)c2c([
    nH]cn2)N1    		 N-(6-oxo-6,9-dihydro-3H-purin-2-yl)acetamide
    33077
    Q45    		 1 C15 H24 N4 O3 S InChI=1S/C15H24N4O3S/c1-2
    3(21,22)17-9-7-14-6-2-3-1
    0-19(14)12-15(20)18-13-5-
    4-8-16-11-13/h4-5,8,11,14
    ,17H,2-3,6-7,9-10,12H2,1H
    3,(H,18,20)/t14-/m0/s1;
    PYUPQBFSNMZSNT-AWEZNQCLSA-N    		 C[S](=O)(=O)NCC[CH]1CCCCN1CC(=O)Nc2cccnc
    2; O=C(CN1CCCCC1CCNS(C)(=O)=O)Nc1cccnc1;
    CS(=O)(=O)NCCC1CCCCN1CC(=O)Nc2cccnc2; C
    [S](=O)(=O)NCC[C@@H]1CCCCN1CC(=O)Nc2cccn
    c2; CS(=O)(=O)NCC[C@@H]1CCCCN1CC(=O)Nc2c
    ccnc2    		 2-[(2S)-2-{2-[(methanesulfonyl)amino]ethyl}piperidin-1-yl]-N-(pyridin-3-yl)acetamide
    33078
    Q46    		 4 Fe4 H S5 InChI=1S/4Fe.H2S.4S/h;;;;
    1H2;;;;/q;;;+1;;4*+1/p-1;
    IBBAXWHZAAYJDG-UHFFFAOYSA-M    		 S[Fe]12[S+]3[Fe]4[S+]1[Fe]5[S+]4[Fe]3[S+
    ]25; S[Fe]12[S+]3[Fe]4[S+]5[Fe]3[S+]1[Fe
    ]5[S+]24    		 Fe4 H S5
    33079
    Q47
    CHEMBL4565125    		 1 C18 H17 Br N2 O4 InChI=1S/C18H17BrN2O4/c19
    -13-7-11(3-6-16(13)23)9-1
    5-18(25)20-14(17(24)21-15
    )8-10-1-4-12(22)5-2-10/h1
    -7,14-15,22-23H,8-9H2,(H,
    20,25)(H,21,24)/t14-,15-/
    m0/s1;
    UHZMUUVMCUUKRQ-GJZGRUSLSA-N    		 c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(c(c3)
    Br)O)O; c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O
    )N2)Cc3ccc(c(c3)Br)O)O; Oc1ccc(C[CH]2NC(
    =O)[CH](Cc3ccc(O)c(Br)c3)NC2=O)cc1; Oc1c
    cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(Br)c3)
    NC2=O)cc1    		 3-bromo dicyclotyrosine
    33080
    Q49    		 3 C11 H12 F N O2 InChI=1S/C11H12FNO2/c1-13
    -6-5-10(11(13)14)15-9-4-2
    -3-8(12)7-9/h2-4,7,10H,5-
    6H2,1H3;
    JWLJWMCLUCDWSD-UHFFFAOYSA-N    		 CN1CCC(Oc2cc(F)ccc2)C1=O; CN1CCC(C1=O)Oc
    2cccc(c2)F; CN1CC[C@@H](C1=O)Oc2cccc(c2)
    F; CN1CC[CH](Oc2cccc(F)c2)C1=O; CN1CC[C@
    H](Oc2cccc(F)c2)C1=O    		 (3S)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
    33081
    Q4A
    CHEMBL569864
    ZINC000036382102    		 2 C28 H38 N6 O2 InChI=1S/C28H38N6O2/c1-32
    -12-7-13-34(17-16-32)28-3
    0-24-19-26(36-3)25(35-2)1
    8-23(24)27(31-28)29-22-10
    -14-33(15-11-22)20-21-8-5
    -4-6-9-21/h4-6,8-9,18-19,
    22H,7,10-17,20H2,1-3H3,(H
    ,29,30,31);
    OSXFATOLZGZLSK-UHFFFAOYSA-N    		 COc1cc2nc(nc(NC3CCN(CC3)Cc4ccccc4)c2cc1O
    C)N5CCCN(C)CC5; C[N@@]1CCCN(CC1)c2nc3cc(
    c(cc3c(n2)NC4CCN(CC4)Cc5ccccc5)OC)OC; O(
    c5cc1c(nc(nc1NC3CCN(Cc2ccccc2)CC3)N4CCCN
    (C)CC4)cc5OC)C; CN1CCCN(CC1)c2nc3cc(c(cc
    3c(n2)NC4CCN(CC4)Cc5ccccc5)OC)OC    		 N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
    33082
    Q4B    		 2 C7 H12 B9 N O2 S InChI=1S/C7H12B9NO2S/c17-
    20(18,19)5-3-1-2-4-7-6-8-
    10-9(7)13(7)11(6,7)12(6,8
    )14(8,10)15(9,10,13)16(11
    ,12,13)14/h1-5H2,(H2,17,1
    8,19);
    GTLHEFZDKOVWKR-UHFFFAOYSA-N    		 N[S](=O)(=O)CCCCC[C+]123[B-]45[B-]67[B+]
    89[C@@]1%10[B]8%11%12[B]69%13[B]47%14[B]
    25%15[B]3%10%11[B]%12%13%14%15; N[S](=O)
    (=O)CCCCC[C+]123[B-]45[B-]67[B+]89[C]1%1
    0[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%
    10%11[B]%12%13%14%15; B123B45B167B289B31
    B823B966B744B622C45C321CCCCCS(=O)(=O)N;
    B123B45B167B289B31B823B966B744B622[C@@]4
    5C321CCCCCS(=O)(=O)N    		 Carborane nido-pentyl-sulfonamide
    33083
    Q4C
    CHEMBL5271038    		 2 C25 H22 Cl F3 N4 O3 InChI=1S/C25H22ClF3N4O3/c
    1-14-8-16(33-4-6-36-7-5-3
    3)13-30-23(14)32-25(35)17
    -10-18(21(28)11-19(17)26)
    24(34)31-12-15-2-3-20(27)
    22(29)9-15/h2-3,8-11,13H,
    4-7,12H2,1H3,(H,31,34)(H,
    30,32,35);
    GBAXCPGBQNNUHB-UHFFFAOYSA-N    		 Cc1cc(cnc1NC(=O)c2cc(c(cc2Cl)F)C(=O)NCc3
    ccc(c(c3)F)F)N4CCOCC4; Cc1cc(cnc1NC(=O)c
    2cc(c(F)cc2Cl)C(=O)NCc3ccc(F)c(F)c3)N4CC
    OCC4    		 ~{N}1-[[3,4-bis(fluoranyl)phenyl]methyl]-4-chloranyl-6-fluoranyl-~{N}3-(3-methyl-5-morpholin-4-yl-pyridin-2-yl)benzene-1,3-dicarboxamide
    33084
    Q4D
    CHEMBL4446369    		 1 C40 H52 Cl F2 N5 O7 S InChI=1S/C40H52ClF2N5O7S/
    c1-45(2)56(52,53)44-37(50
    )40(51)21-36(49)46(3)16-5
    -4-8-34(54-18-17-47-24-39
    (42,43)25-47)31-12-9-28(3
    1)22-48-23-38(26-55-35-14
    -10-29(40)20-33(35)48)15-
    6-7-27-19-30(41)11-13-32(
    27)38/h4,8,10-11,13-14,19
    -20,28,31,34,51H,5-7,9,12
    ,15-18,21-26H2,1-3H3,(H,4
    4,50)/b8-4+/t28-,31+,34-,
    38-,40+/m0/s1;
    OCZBGAPIVMKKDK-HBUYLHAMSA-N    		 CN1CCC=CC(C2CCC2CN3CC4(CCCc5c4ccc(c5)Cl)
    COc6c3cc(cc6)C(CC1=O)(C(=O)NS(=O)(=O)N(C
    )C)O)OCCN7CC(C7)(F)F; CN(C)[S](=O)(=O)NC
    (=O)[C@@]1(O)CC(=O)N(C)CC/C=C/[C@H](OCCN
    2CC(F)(F)C2)[C@@H]3CC[C@H]3CN4C[C@@]5(CC
    Cc6cc(Cl)ccc56)COc7ccc1cc47; CN1CC/C=C/[
    C@@H]([C@@H]2CC[C@H]2CN3C[C@@]4(CCCc5c4c
    cc(c5)Cl)COc6c3cc(cc6)[C@](CC1=O)(C(=O)N
    S(=O)(=O)N(C)C)O)OCCN7CC(C7)(F)F; CN(C)[
    S](=O)(=O)NC(=O)[C]1(O)CC(=O)N(C)CCC=C[C
    H](OCCN2CC(F)(F)C2)[CH]3CC[CH]3CN4C[C]5(
    CCCc6cc(Cl)ccc56)COc7ccc1cc47; C2CCc1c(c
    cc(c1)Cl)C23CN5c4c(OC3)ccc(c4)C(CC(N(CCC
    =CC(C6C(C5)CC6)OCCN7CC(C7)(F)F)C)=O)(C(N
    S(=O)(N(C)C)=O)=O)O    		 (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide
    33085
    Q4E
    CHEMBL4787128    		 1 C16 H16 Cl N3 O S InChI=1S/C16H16ClN3OS/c1-
    16(2,3)15-19-11(8-22-15)7
    -20-9-18-13-5-4-10(17)6-1
    2(13)14(20)21/h4-6,8-9H,7
    H2,1-3H3;
    FGNPKMRRBOIDGA-UHFFFAOYSA-N    		 CC(C)(C)c1nc(cs1)CN2C=Nc3ccc(cc3C2=O)Cl;
    CC(C)(C)c1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1    		 3-[(2-~{tert}-butyl-1,3-thiazol-4-yl)methyl]-6-chloranyl-quinazolin-4-one
    33086
    Q4F    		 1 C14 H17 Cl N2 O InChI=1S/C14H17ClN2O/c1-1
    0(18)17-9-13-6-14(17)8-16
    (13)7-11-3-2-4-12(15)5-11
    /h2-5,13-14H,6-9H2,1H3/t1
    3-,14-/m0/s1;
    YIAJPHRNXAQOJC-KBPBESRZSA-N    		 CC(=O)N1C[C@@H]2C[C@H]1CN2Cc3cccc(c3)Cl;
    CC(=O)N1C[C@@H]2C[C@H]1CN2Cc3cccc(Cl)c3
    ; CC(=O)N1CC2CC1CN2Cc3cccc(c3)Cl; CC(=O)
    N1C[CH]2C[CH]1CN2Cc3cccc(Cl)c3; CC(=O)N1
    CC2CC1CN2Cc1cccc(Cl)c1    		 1-{(1S,4S)-5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl}ethan-1-one
    33087
    Q4G
    CHEMBL4167110
    ZINC000002574074    		 4 C13 H9 F O2 InChI=1S/C13H9FO2/c14-12-
    6-2-4-10(8-12)9-3-1-5-11(
    7-9)13(15)16/h1-8H,(H,15,
    16);
    MZZYPWIFSCZUHN-UHFFFAOYSA-N    		 OC(=O)c1cccc(c1)c2cccc(F)c2; c1cc(cc(c1)
    C(=O)O)c2cccc(c2)F    		 3-(3-fluorophenyl)benzoic acid
    33088
    Q4H
    ZINC000000165356    		 1 C5 H4 N4 InChI=1S/C5H4N4/c6-1-4-2-
    8-3-9-5(4)7/h2-3H,(H2,7,8
    ,9);
    JAIYUIOGVNRXEW-UHFFFAOYSA-N    		 c1c(c(ncn1)N)C#N; Nc1ncncc1C#N 4-azanylpyrimidine-5-carbonitrile
    33089
    Q4I    		 4 C68 H64 N12 O16 S InChI=1S/C68H64N12O16S/c1
    -37(2)35-95-56-32-52(75-6
    2-44(56)16-9-20-49(62)80-
    68(90)71-26-3-4-27-93-40-
    12-5-11-38(29-40)34-72-63
    (84)39-21-23-41(24-22-39)
    97(70,91)92)66(87)77-46-1
    7-6-13-42-54(81)30-50(73-
    59(42)46)64(85)78-47-18-7
    -14-43-55(94-28-10-25-69)
    31-51(74-60(43)47)65(86)7
    9-48-19-8-15-45-57(96-36-
    58(82)83)33-53(67(88)89)7
    6-61(45)48/h5-9,11-24,29-
    33,37H,3-4,10,25-28,34-36
    ,69H2,1-2H3,(H,72,84)(H,7
    3,81)(H,77,87)(H,78,85)(H
    ,79,86)(H,82,83)(H,88,89)
    (H2,70,91,92)(H2,71,80,90
    );
    QYOLDZJQZAEMKE-UHFFFAOYSA-N    		 CC(C)COc1cc(nc2c(NC(=O)NCCCCOc3cccc(CNC(
    =O)c4ccc(cc4)[S](N)(=O)=O)c3)cccc12)C(=O
    )Nc5cccc6c(O)cc(nc56)C(=O)Nc7cccc8c(OCCC
    N)cc(nc78)C(=O)Nc9cccc%10c(OCC(O)=O)cc(n
    c9%10)C(O)=O; CC(C)COc1cc(nc2c1cccc2NC(=
    O)NCCCCOc3cccc(c3)CNC(=O)c4ccc(cc4)S(=O)
    (=O)N)C(=O)Nc5cccc6c5nc(cc6O)C(=O)Nc7ccc
    c8c7nc(cc8OCCCN)C(=O)Nc9cccc1c9nc(cc1OCC
    (=O)O)C(=O)O; O=S(=O)(N)c1ccc(cc1)C(=O)N
    Cc%10cc(OCCCCNC(=O)Nc3cccc2c(OCC(C)C)cc(
    nc23)C(=O)Nc5cccc4c(O)cc(nc45)C(=O)Nc7cc
    cc6c(OCCCN)cc(nc67)C(=O)Nc8cccc9c(OCC(=O
    )O)cc(nc89)C(=O)O)ccc%10    		 8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid
    33090
    Q4J    		 4 C27 H32 F N9 O2 InChI=1S/C27H32FN9O2/c1-1
    6-11-22(33-23-12-17(2)35-
    36-23)34-25(31-16)19-7-9-
    27(39-4,10-8-19)26(38)32-
    18(3)20-5-6-24(29-13-20)3
    7-15-21(28)14-30-37/h5-6,
    11-15,18-19H,7-10H2,1-4H3
    ,(H,32,38)(H2,31,33,34,35
    ,36)/t18-,19-,27-/m0/s1;
    GBLBJPZSROAGMF-BATDWUPUSA-N    		 Cc1cc(n[nH]1)Nc2cc(nc(n2)C3CCC(CC3)(C(=O
    )NC(C)c4ccc(nc4)n5cc(cn5)F)OC)C; Cc1cc(n
    [nH]1)Nc2cc(nc(n2)C3CCC(CC3)(C(=O)N[C@@H
    ](C)c4ccc(nc4)n5cc(cn5)F)OC)C; CO[C]1(CC
    [CH](CC1)c2nc(C)cc(Nc3cc(C)[nH]n3)n2)C(=
    O)N[CH](C)c4ccc(nc4)n5cc(F)cn5; CO[C@]1(
    CC[C@@H](CC1)c2nc(C)cc(Nc3cc(C)[nH]n3)n2
    )C(=O)N[C@@H](C)c4ccc(nc4)n5cc(F)cn5; c1
    c(nnc1Nc2cc(C)nc(n2)C3CCC(CC3)(OC)C(=O)N
    C(C)c4ccc(nc4)n5cc(cn5)F)C    		 Pralsetinib;
    BLU-667;
    trans-N-{(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl}-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide
    33091
    Q4K    		 6 C10 H11 Br F N O3 InChI=1S/C10H11BrFNO3/c1-
    2-16-10(15)8(12)9(14)7-4-
    3-6(11)5-13-7/h3-5,8-9,14
    H,2H2,1H3/t8-,9+/m0/s1;
    JAJULJUIZXJSOC-DTWKUNHWSA-N    		 CCOC(=O)[C@H]([C@@H](c1ccc(cn1)Br)O)F; C
    COC(=O)C(C(c1ccc(cn1)Br)O)F; CCOC(=O)[CH
    ](F)[CH](O)c1ccc(Br)cn1; CCOC(=O)[C@@H](
    F)[C@H](O)c1ccc(Br)cn1    		 ethyl (2~{S},3~{R})-3-(5-bromanylpyridin-2-yl)-2-fluoranyl-3-oxidanyl-propanoate
    33092
    Q4L
    ZINC000001466524    		 5 C12 H15 F N2 O2 InChI=1S/C12H15FN2O2/c1-1
    7-12(16)15-8-6-14(7-9-15)
    11-4-2-10(13)3-5-11/h2-5H
    ,6-9H2,1H3;
    KWVIJGFYBHCKOB-UHFFFAOYSA-N    		 COC(=O)N1CCN(CC1)c1ccc(F)cc1; COC(=O)N1C
    CN(CC1)c2ccc(cc2)F; COC(=O)N1CCN(CC1)c2c
    cc(F)cc2    		 methyl 4-(4-fluorophenyl)piperazine-1-carboxylate
    33093
    Q4M
    ZINC000043201728    		 2 C21 H18 Cl N3 O2 InChI=1S/C21H18ClN3O2/c1-
    27-14-2-3-16-12(8-14)9-18
    (24-16)21(26)25-11-13(10-
    22)20-15-6-7-23-17(15)4-5
    -19(20)25/h2-9,13,23-24H,
    10-11H2,1H3/t13-/m1/s1;
    ZHFAARVXMYJTEZ-CYBMUJFWSA-N    		 COc1ccc2[nH]c(cc2c1)C(=O)N3C[CH](CCl)c4c
    3ccc5[nH]ccc45; c54c(cc(C(N2CC(c1c3c(ccc
    12)ncc3)CCl)=O)n4)cc(cc5)OC; COc1ccc2[nH
    ]c(cc2c1)C(=O)N3C[C@@H](CCl)c4c3ccc5[nH]
    ccc45; COc1ccc2c(c1)cc([nH]2)C(=O)N3CC(c
    4c3ccc5c4cc[nH]5)CCl; COc1ccc2c(c1)cc([n
    H]2)C(=O)N3C[C@H](c4c3ccc5c4cc[nH]5)CCl    		 [(1S)-1-(chloromethyl)-1,6-dihydropyrrolo[3,2-e]indol-3(2H)-yl](5-methoxy-1H-indol-2-yl)methanone
    33094
    Q4O    		 1 C23 H17 Cl F4 N2 O4 InChI=1S/C23H17ClF4N2O4/c
    1-33-19-5-3-2-4-12(19)11-
    29-21(31)15-9-14(16(24)10
    -17(15)25)22(32)30-13-6-7
    -20(18(26)8-13)34-23(27)2
    8/h2-10,23H,11H2,1H3,(H,2
    9,31)(H,30,32);
    OUEDXGFIUVZQDC-UHFFFAOYSA-N    		 COc1ccccc1CNC(=O)c2cc(c(cc2F)Cl)C(=O)Nc3
    ccc(c(c3)F)OC(F)F; COc1ccccc1CNC(=O)c2cc
    (C(=O)Nc3ccc(OC(F)F)c(F)c3)c(Cl)cc2F    		 ~{N}3-[4-[bis(fluoranyl)methoxy]-3-fluoranyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
    33095
    Q4P    		 4 C20 H14 Cl F N2 O2 InChI=1S/C20H14ClFN2O2/c2
    1-9-12-10-24(17-3-4-18-14
    (19(12)17)5-6-26-18)20(25
    )16-8-11-7-13(22)1-2-15(1
    1)23-16/h1-8,12,23H,9-10H
    2/t12-/m1/s1;
    ATYWMISRLWKSNW-GFCCVEGCSA-N    		 c1cc2c(cc1F)cc([nH]2)C(=O)N3C[C@H](c4c3c
    cc5c4cco5)CCl; Fc1ccc2[nH]c(cc2c1)C(=O)N
    3C[CH](CCl)c4c3ccc5occc45; Fc1ccc2[nH]c(
    cc2c1)C(=O)N3C[C@@H](CCl)c4c3ccc5occc45;
    c15c(cc(F)cc1)cc(C(N2CC(CCl)c3c4c(ccc23
    )occ4)=O)n5; c1cc2c(cc1F)cc([nH]2)C(=O)N
    3CC(c4c3ccc5c4cco5)CCl    		 [(8S)-8-(chloromethyl)-7,8-dihydro-6H-furo[3,2-e]indol-6-yl](5-fluoro-1H-indol-2-yl)methanone
    33096
    Q4Q
    CHEMBL3087806    		 3 C14 H24 N2 O2 S InChI=1S/C14H24N2O2S/c1-4
    -16(5-2)11-10-15-19(17,18
    )12-14-8-6-13(3)7-9-14/h6
    -9,15H,4-5,10-12H2,1-3H3;
    LLYDBPSCQPGQNQ-UHFFFAOYSA-N    		 CCN(CC)CCNS(=O)(=O)Cc1ccc(cc1)C; O=S(=O)
    (NCCN(CC)CC)Cc1ccc(cc1)C; CCN(CC)CCN[S](
    =O)(=O)Cc1ccc(C)cc1    		 N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)methanesulfonamide
    33097
    Q4R    		 1 C18 H18 N4 O3 S InChI=1S/C18H18N4O3S/c1-1
    3-8-10-19-11-15(13)21-17(
    23)12-22(2)26(24,25)16-7-
    3-5-14-6-4-9-20-18(14)16/
    h3-11H,12H2,1-2H3,(H,21,2
    3);
    SLABCQCJIBADKR-UHFFFAOYSA-N    		 Cc1ccncc1NC(=O)CN(C)S(=O)(=O)c2cccc3c2nc
    cc3; O=C(Nc1cnccc1C)CN(C)S(=O)(=O)c1cccc
    2cccnc21; CN(CC(=O)Nc1cnccc1C)[S](=O)(=O
    )c2cccc3cccnc23    		 N~2~-methyl-N-(4-methylpyridin-3-yl)-N~2~-(quinoline-8-sulfonyl)glycinamide
    33098
    Q4S
    CHEMBL4528051    		 1 C36 H47 Cl N4 O7 S InChI=1S/C36H47ClN4O7S/c1
    -39(2)49(45,46)38-34(43)3
    6(44)20-33(42)40(3)17-6-5
    -9-31(47-4)28-13-10-25(28
    )21-41-22-35(23-48-32-15-
    11-26(36)19-30(32)41)16-7
    -8-24-18-27(37)12-14-29(2
    4)35/h5,9,11-12,14-15,18-
    19,25,28,31,44H,6-8,10,13
    ,16-17,20-23H2,1-4H3,(H,3
    8,43)/b9-5+/t25-,28+,31-,
    35-,36+/m0/s1;
    ODNXKGMGHYJKEY-FZXJUDQJSA-N    		 C1C3(c2c(CC1)cc(cc2)Cl)CN5c4c(OC3)ccc(c4
    )C(CC(N(CCC=CC(C6C(C5)CC6)OC)C)=O)(C(NS(
    =O)(N(C)C)=O)=O)O; CN1CCC=CC(C2CCC2CN3CC
    4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(CC1=O)
    (C(=O)NS(=O)(=O)N(C)C)O)OC; CO[C@H]1\C=C
    \CCN(C)C(=O)C[C@](O)(C(=O)N[S](=O)(=O)N(
    C)C)c2ccc3OC[C@]4(CCCc5cc(Cl)ccc45)CN(C[
    C@@H]6CC[C@@H]16)c3c2; CN1CC/C=C/[C@@H](
    [C@@H]2CC[C@H]2CN3C[C@@]4(CCCc5c4ccc(c5)
    Cl)COc6c3cc(cc6)[C@](CC1=O)(C(=O)NS(=O)(
    =O)N(C)C)O)OC; CO[CH]1C=CCCN(C)C(=O)C[C]
    (O)(C(=O)N[S](=O)(=O)N(C)C)c2ccc3OC[C]4(
    CCCc5cc(Cl)ccc45)CN(C[CH]6CC[CH]16)c3c2    		 (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide
    33099
    Q4T
    CHEMBL4751488    		 1 C26 H22 Cl F3 N2 O4 InChI=1S/C26H22ClF3N2O4/c
    27-20-12-21(29)19(11-23(2
    0)36-16-3-2-8-31-13-16)17
    -4-1-5-18(25(17)30)26(35)
    32-22-7-6-15(28)9-14(22)1
    0-24(33)34/h1,4-7,9,11-12
    ,16,31H,2-3,8,10,13H2,(H,
    32,35)(H,33,34)/t16-/m1/s
    1;
    MOOARNYDOKGVQG-MRXNPFEDSA-N    		 OC(=O)Cc1cc(F)ccc1NC(=O)c2cccc(c2F)c3cc(
    O[CH]4CCCNC4)c(Cl)cc3F; c1cc(c(c(c1)C(=O
    )Nc2ccc(cc2CC(=O)O)F)F)c3cc(c(cc3F)Cl)O[
    C@@H]4CCCNC4; OC(=O)Cc1cc(F)ccc1NC(=O)c2
    cccc(c2F)c3cc(O[C@@H]4CCCNC4)c(Cl)cc3F;
    c1cc(c(c(c1)C(=O)Nc2ccc(cc2CC(=O)O)F)F)c
    3cc(c(cc3F)Cl)OC4CCCNC4    		 2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid
    33100
    Q4U
    ZINC000006738081    		 1 C9 H14 N2 O2 InChI=1S/C9H14N2O2/c1-4-1
    1(5-2)9(12)8-6-7(3)10-13-
    8/h6H,4-5H2,1-3H3;
    VJHBSTACGXETFD-UHFFFAOYSA-N    		 CCN(CC)C(=O)c1cc(no1)C; O=C(N(CC)CC)c1cc
    (C)no1; CCN(CC)C(=O)c1onc(C)c1    		 N,N-diethyl-3-methyl-1,2-oxazole-5-carboxamide
    33101
    Q4V
    CHEMBL4542646    		 1 C33 H39 Cl N2 O6 InChI=1S/C33H39ClN2O6/c1-
    35-14-3-2-6-28(37)25-10-7
    -22(25)18-36-19-32(13-4-5
    -21-15-24(34)9-11-26(21)3
    2)20-42-29-12-8-23(16-27(
    29)36)33(41,31(39)40)17-3
    0(35)38/h2,6,8-9,11-12,15
    -16,22,25,28,37,41H,3-5,7
    ,10,13-14,17-20H2,1H3,(H,
    39,40)/b6-2+/t22-,25+,28-
    ,32-,33+/m0/s1;
    LHIKAJSPOXPDMX-FZJWRLMFSA-N    		 CN1CC/C=C/[C@@H]([C@@H]2CC[C@H]2CN3C[C@@
    ]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)[C@](CC
    1=O)(C(=O)O)O)O; CN1CCC=C[CH](O)[CH]2CC[
    CH]2CN3C[C]4(CCCc5cc(Cl)ccc45)COc6ccc(cc
    36)[C](O)(CC1=O)C(O)=O; C2CCc1c(ccc(c1)C
    l)C23CN5c4c(OC3)ccc(c4)C(CC(N(CCC=CC(C6C
    (C5)CC6)O)C)=O)(C(O)=O)O; CN1CCC=CC(C2CC
    C2CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C
    (CC1=O)(C(=O)O)O)O; CN1CC/C=C/[C@H](O)[C
    @@H]2CC[C@H]2CN3C[C@@]4(CCCc5cc(Cl)ccc45
    )COc6ccc(cc36)[C@](O)(CC1=O)C(O)=O    		 (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxylic acid
    33102
    Q4W    		 1 C15 H16 Cl N3 O S InChI=1S/C15H16ClN3OS/c1-
    9(2)14-18-11(7-21-14)6-19
    -8-17-13-4-3-10(16)5-12(1
    3)15(19)20/h3-5,7-9,14,18
    H,6H2,1-2H3/t14-/m0/s1;
    ZXMPGCMASPZREE-AWEZNQCLSA-N    		 CC(C)[C@H]1NC(=CS1)CN2C=Nc3ccc(Cl)cc3C2=
    O; CC(C)C1NC(=CS1)CN2C=Nc3ccc(cc3C2=O)Cl
    ; CC(C)[CH]1NC(=CS1)CN2C=Nc3ccc(Cl)cc3C2
    =O    		 6-chloranyl-3-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one
    33103
    Q4X    		 1 C20 H19 F2 N3 O5 S InChI=1S/C20H19F2N3O5S/c2
    1-20(22)5-3-11-13(7-20)31
    -18(14(11)17-23-15(25-30-
    17)9-1-2-9)24-16(26)12-8-
    29-6-4-10(12)19(27)28/h9H
    ,1-8H2,(H,24,26)(H,27,28);
    QAECXAUIHCLYIS-UHFFFAOYSA-N    		 C1CC(Cc2c1c(c(s2)NC(=O)C3=C(CCOC3)C(=O)O
    )c4nc(no4)C5CC5)(F)F; OC(=O)C1=C(COCC1)C
    (=O)Nc2sc3CC(F)(F)CCc3c2c4onc(n4)C5CC5;
    O=C(O)C=1CCOCC=1C(=O)Nc1sc2CC(F)(F)CCc2c
    1c1nc(no1)C1CC1    		 5-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-3,6-dihydro-2H-pyran-4-carboxylic acid
    33104
    Q4Y
    CHEMBL4561691    		 1 C30 H35 Cl N2 O5 InChI=1S/C30H35ClN2O5/c1-
    32-14-5-3-2-4-6-15-33-19-
    29(13-7-8-21-16-23(31)10-
    11-24(21)29)20-38-26-12-9
    -22(17-25(26)33)30(37,28(
    35)36)18-27(32)34/h3,5,9-
    12,16-17,37H,2,4,6-8,13-1
    5,18-20H2,1H3,(H,35,36)/b
    5-3+/t29-,30+/m0/s1;
    YDILMFFNALPZSF-FHJBEINISA-N    		 CN1C/C=C/CCCC[N@@]2C[C@@]3(CCCc4cc(Cl)cc
    c34)COc5ccc(cc25)[C@](O)(CC1=O)C(O)=O; C
    N1CC=CCCCCN2CC3(CCCc4c3ccc(c4)Cl)COc5c2c
    c(cc5)C(CC1=O)(C(=O)O)O; CN1CC=CCCCC[N]2
    C[C]3(CCCc4cc(Cl)ccc34)COc5ccc(cc25)[C](
    O)(CC1=O)C(O)=O; CN1C/C=C/CCCC[N@@]2C[C@
    @]3(CCCc4c3ccc(c4)Cl)COc5c2cc(cc5)[C@](C
    C1=O)(C(=O)O)O; C2CCc1c(ccc(c1)Cl)C23CN5
    c4c(OC3)ccc(c4)C(CC(N(CC=CCCCC5)C)=O)(C(
    O)=O)O    		 (4S,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid
    33105
    Q4Z    		 5 C8 H13 N O8 S InChI=1S/C8H13NO8S/c1-3-9
    -5-7(11)6(10)4(17-8(5)16-
    3)2-15-18(12,13)14/h4-8,1
    0-11H,2H2,1H3,(H,12,13,14
    )/t4-,5-,6-,7-,8+/m1/s1;
    JTXHTZSXIURMTP-PVFLNQBWSA-N    		 CC1=[NH+][C@@H]2[C@@H](O)[C@H](O)[C@@H](
    CO[S]([O-])(=O)=O)O[C@@H]2O1; CC1=[NH+]C
    2C(C(C(OC2O1)COS(=O)(=O)[O-])O)O; CC1=[N
    H+][C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O1)
    COS(=O)(=O)[O-])O)O; CC1=[NH+][CH]2[CH](
    O)[CH](O)[CH](CO[S]([O-])(=O)=O)O[CH]2O1    		 [(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate
    33106
    Q50
    ZINC000058649868    		 4 C38 H47 N5 O7 InChI=1S/C38H47N5O7/c1-38
    (2,3)50-37(49)43-30(22-26
    -15-9-5-10-16-26)32(44)24
    -28(21-25-13-7-4-8-14-25)
    35(47)41-29(19-20-33(39)4
    5)36(48)42-31(34(40)46)23
    -27-17-11-6-12-18-27/h4-1
    8,28-31H,19-24H2,1-3H3,(H
    2,39,45)(H2,40,46)(H,41,4
    7)(H,42,48)(H,43,49)/t28-
    ,29+,30+,31+/m1/s1;
    DDOOHEYBNHOFCV-BHSUFKTOSA-N    		 O=C(OC(C)(C)C)NC(C(=O)CC(C(=O)NC(C(=O)NC
    (C(=O)N)Cc1ccccc1)CCC(=O)N)Cc2ccccc2)Cc3
    ccccc3; CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)
    C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(
    N)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O; CC(C
    )(C)OC(=O)NC(Cc1ccccc1)C(=O)CC(Cc2ccccc2
    )C(=O)NC(CCC(=O)N)C(=O)NC(Cc3ccccc3)C(=O
    )N; CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O
    )C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)N
    )C(=O)N[C@@H](Cc3ccccc3)C(=O)N; CC(C)(C)
    OC(=O)N[CH](Cc1ccccc1)C(=O)C[CH](Cc2cccc
    c2)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](Cc3ccc
    cc3)C(N)=O    		 {(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-ETHYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENTYL}-CARBAMIC ACID TERT-BUTYL ESTER
    33107
    Q51
    CHEMBL4476472    		 1 C32 H39 Cl N2 O5 S InChI=1S/C32H39ClN2O5S/c1
    -20-5-3-7-29(36)26-11-8-2
    4(26)17-35-18-32(14-4-6-2
    2-15-25(33)10-12-27(22)32
    )19-40-30-13-9-23(16-28(3
    0)35)31(37)34-41(38,39)21
    (20)2/h3,7,9-10,12-13,15-
    16,20-21,24,26,29,36H,4-6
    ,8,11,14,17-19H2,1-2H3,(H
    ,34,37)/b7-3+/t20-,21+,24
    -,26+,29-,32-/m0/s1;
    VRSBISSEYLZZBN-ZYVWNYNNSA-N    		 C[C@H]1C/C=C/[C@H](O)[C@@H]2CC[C@H]2C[N@
    @]3C[C@@]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36
    )C(=O)N[S](=O)(=O)[C@@H]1C; C2CCc1c(ccc(
    c1)Cl)C23CN5c4c(OC3)ccc(c4)C(NS(C(C(CC=C
    C(C6C(C5)CC6)O)C)C)(=O)=O)=O; CC1CC=CC(C
    2CCC2CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc
    6)C(=O)NS(=O)(=O)C1C)O; C[CH]1CC=C[CH](O
    )[CH]2CC[CH]2C[N]3C[C]4(CCCc5cc(Cl)ccc45
    )COc6ccc(cc36)C(=O)N[S](=O)(=O)[CH]1C; C
    [C@H]1C/C=C/[C@@H]([C@@H]2CC[C@H]2C[N@@]
    3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C
    (=O)NS(=O)(=O)[C@@H]1C)O    		 (4S,7aR,9aR,10S,11E,14S,15R)-6'-chloro-10-hydroxy-14,15-dimethyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione
    33108
    Q52
    CHEMBL4861727    		 2 C23 H27 Cl N4 O InChI=1S/C23H27ClN4O/c1-2
    9-22-7-6-21-23(27-22)18(8
    -12-25-21)9-13-28-14-10-2
    0(11-15-28)26-16-17-2-4-1
    9(24)5-3-17/h2-8,12,20,26
    H,9-11,13-16H2,1H3;
    MLGPJPYFHAIWJL-UHFFFAOYSA-N    		 COc1ccc2c(n1)c(ccn2)CCN3CCC(CC3)NCc4ccc(
    cc4)Cl; COc1ccc2nccc(CCN3CCC(CC3)NCc4ccc
    (Cl)cc4)c2n1    		 ~{N}-[(4-chlorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine
    33109
    Q53    		 1 C16 H19 N3 O5 S InChI=1S/C16H19N3O5S/c1-8
    -7-25-14(19-11(8)15(21)22
    )12(16(23)24)18-13(20)10(
    17)9-5-3-2-4-6-9/h2-6,10,
    12,14,19H,7,17H2,1H3,(H,1
    8,20)(H,21,22)(H,23,24)/t
    10-,12+,14-/m1/s1;
    MSGWVKZSYIMFHD-SCDSUCTJSA-N    		 CC1=C(N[C@H](SC1)[C@H](NC(=O)[C@H](N)c2c
    cccc2)C(O)=O)C(O)=O; CC1=C(NC(SC1)C(C(=O
    )O)NC(=O)C(c2ccccc2)N)C(=O)O; CC1=C(N[C@
    H](SC1)[C@@H](C(=O)O)NC(=O)[C@@H](c2cccc
    c2)N)C(=O)O; CC1=C(N[CH](SC1)[CH](NC(=O)
    [CH](N)c2ccccc2)C(O)=O)C(O)=O    		 (R)-2-((R)-((R)-2-amino-2-phenylacetamido)(carboxy)methyl)-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
    cephalexin
    33110
    Q54
    CHEMBL4515030    		 2 C24 H26 Cl N O3 InChI=1S/C24H26ClNO3/c25-
    19-7-8-20-17(11-19)5-2-10
    -24(20)14-26(13-16-3-1-4-
    16)21-12-18(23(27)28)6-9-
    22(21)29-15-24/h6-9,11-12
    ,16H,1-5,10,13-15H2,(H,27
    ,28)/t24-/m0/s1;
    UZONKUOJBLOPMC-DEOSSOPVSA-N    		 OC(=O)c1ccc2OC[C]3(CCCc4cc(Cl)ccc34)CN(C
    C5CCC5)c2c1; c1cc2c(cc1C(=O)O)N(C[C@@]3(
    CCCc4c3ccc(c4)Cl)CO2)CC5CCC5; c1cc2c(cc1
    C(=O)O)N(CC3(CCCc4c3ccc(c4)Cl)CO2)CC5CCC
    5; OC(=O)c1ccc2OC[C@]3(CCCc4cc(Cl)ccc34)
    CN(CC5CCC5)c2c1; c5c(Cl)cc4CCCC2(COc1ccc
    (cc1N(C2)CC3CCC3)C(O)=O)c4c5    		 (3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalene]-7-carboxylic acid
    33111
    Q55    		 2 C21 H20 N6 O2 InChI=1S/C21H20N6O2/c1-21
    (12-28)11-25-18-14(10-22)
    8-13(9-15(18)21)16-5-7-24
    -20(26-16)27-17-4-3-6-23-
    19(17)29-2/h3-9,25,28H,11
    -12H2,1-2H3,(H,24,26,27)/
    t21-/m0/s1;
    PTVSCHCHSJTBBB-NRFANRHFSA-N    		 COc1ncccc1Nc2nccc(n2)c3cc(C#N)c4NC[C@@](
    C)(CO)c4c3; CC1(CNc2c1cc(cc2C#N)c3ccnc(n
    3)Nc4cccnc4OC)CO; C[C@]1(CNc2c1cc(cc2C#N
    )c3ccnc(n3)Nc4cccnc4OC)CO; COc1ncccc1Nc2
    nccc(n2)c3cc(C#N)c4NC[C](C)(CO)c4c3    		 4S/3694;
    (3~{S})-3-(hydroxymethyl)-5-[2-[(2-methoxypyridin-3-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
    33112
    Q56    		 1 C25 H33 N3 O8 S InChI=1S/C25H33N3O8S/c1-1
    5(2)11-20(28-25(32)36-14-
    16-7-8-17-5-3-4-6-18(17)1
    2-16)23(30)27-21(24(31)37
    (33,34)35)13-19-9-10-26-2
    2(19)29/h3-8,12,15,19-21,
    24,31H,9-11,13-14H2,1-2H3
    ,(H,26,29)(H,27,30)(H,28,
    32)(H,33,34,35)/t19-,20-,
    21-,24-/m0/s1;
    KLDKNBLMZUYYLD-CIEVZJJWSA-N    		 CC(C)C[CH](NC(=O)OCc1ccc2ccccc2c1)C(=O)N
    [CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O;
    CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCc2ccc3ccccc3c2; CC(C)C[C@@H](C
    (=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O
    )(=O)O)NC(=O)OCc2ccc3ccccc3c2; CC(C)C[C@
    H](NC(=O)OCc1ccc2ccccc2c1)C(=O)N[C@@H](C
    [C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O; CC
    (C)CC(NC(=O)OCc1cc2ccccc2cc1)C(=O)NC(CC1
    CCNC1=O)C(O)S(=O)(=O)O    		 N~2~-{[(naphthalen-2-yl)methoxy]carbonyl}-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
    33113
    Q57    		 2 C25 H28 Cl N O4 InChI=1S/C25H28ClNO4/c26-
    19-7-8-20-17(11-19)5-2-10
    -25(20)14-27(13-16-3-1-4-
    16)21-12-18(23(28)24(29)3
    0)6-9-22(21)31-15-25/h6-9
    ,11-12,16,23,28H,1-5,10,1
    3-15H2,(H,29,30)/t23-,25+
    /m1/s1;
    COMWCPYAPXFWGY-NOZRDPDXSA-N    		 c5c(Cl)cc4c(C2(COc1ccc(C(O)C(O)=O)cc1N(C
    2)CC3CCC3)CCC4)c5; c1cc2c(cc1C(C(=O)O)O)
    N(CC3(CCCc4c3ccc(c4)Cl)CO2)CC5CCC5; c1cc
    2c(cc1[C@H](C(=O)O)O)N(C[C@@]3(CCCc4c3cc
    c(c4)Cl)CO2)CC5CCC5; O[C@@H](C(O)=O)c1cc
    c2OC[C@]3(CCCc4cc(Cl)ccc34)CN(CC5CCC5)c2
    c1; O[CH](C(O)=O)c1ccc2OC[C]3(CCCc4cc(Cl
    )ccc34)CN(CC5CCC5)c2c1    		 (2R)-[(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalen]-7-yl](hydroxy)acetic acid
    33114
    Q58    		 2 C26 H30 N6 O4 InChI=1S/C26H30N6O4/c1-26
    (15-33)14-29-23-19(26)11-
    17(13-28-23)20-5-8-27-25(
    31-20)32-21-4-3-16(12-22(
    21)35-2)24(34)30-18-6-9-3
    6-10-7-18/h3-5,8,11-13,18
    ,33H,6-7,9-10,14-15H2,1-2
    H3,(H,28,29)(H,30,34)(H,2
    7,31,32)/t26-/m1/s1;
    SSABYHFPMHHFLH-AREMUKBSSA-N    		 CC1(CNc2c1cc(cn2)c3ccnc(n3)Nc4ccc(cc4OC)
    C(=O)NC5CCOCC5)CO; COc1cc(ccc1Nc2nccc(n2
    )c3cnc4NC[C@](C)(CO)c4c3)C(=O)NC5CCOCC5;
    C[C@@]1(CNc2c1cc(cn2)c3ccnc(n3)Nc4ccc(c
    c4OC)C(=O)NC5CCOCC5)CO; COc1cc(ccc1Nc2nc
    cc(n2)c3cnc4NC[C](C)(CO)c4c3)C(=O)NC5CCO
    CC5    		 DesF-3R/4076;
    4-[[4-[(3~{R})-3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxy-~{N}-(oxan-4-yl)benzamide
    33115
    Q5A    		 2 C19 H23 F N4 O2 S InChI=1S/C19H23FN4O2S/c1-
    13-12-27-18(21-13)22-17(2
    5)15-7-9-24(10-8-15)19(26
    )23(2)11-14-3-5-16(20)6-4
    -14/h3-6,12,15H,7-11H2,1-
    2H3,(H,21,22,25);
    FYQIXROHNRZVMM-UHFFFAOYSA-N    		 CN(Cc1ccc(F)cc1)C(=O)N2CCC(CC2)C(=O)Nc3s
    cc(C)n3; Cc1csc(n1)NC(=O)C2CCN(CC2)C(=O)
    N(C)Cc3ccc(cc3)F; Cc1nc(sc1)NC(C2CCN(CC2
    )C(N(C)Cc3ccc(cc3)F)=O)=O    		 N~1~-[(4-fluorophenyl)methyl]-N~1~-methyl-N~4~-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide
    33116
    Q5B    		 42 C27 H42 N7 O22 P3 S InChI=1S/C27H42N7O22P3S/c
    1-26(2,20(40)23(41)30-4-3
    -14(35)29-5-6-60-16(38)8-
    27(44,25(42)43)7-15(36)37
    )10-53-59(50,51)56-58(48,
    49)52-9-13-19(55-57(45,46
    )47)18(39)24(54-13)34-12-
    33-17-21(28)31-11-32-22(1
    7)34/h11-13,18-20,24,39-4
    0,44H,3-10H2,1-2H3,(H,29,
    35)(H,30,41)(H,36,37)(H,4
    2,43)(H,48,49)(H,50,51)(H
    2,28,31,32)(H2,45,46,47)/
    t13-,18-,19-,20+,24-,27+/
    m1/s1;
    IHVFHZGGMJDGGZ-VPXVXCNZSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](
    [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(
    O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@@](C
    C(=O)O)(C(=O)O)O)O; CC(C)(CO[P](O)(=O)O[
    P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O
    )(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC
    (=O)NCCSC(=O)C[C](O)(CC(O)=O)C(O)=O; CC(
    C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]
    ([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)n
    cnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C
    @@](O)(CC(O)=O)C(O)=O; CC(C)(COP(=O)(O)O
    P(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP
    (=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(CC(=
    O)O)(C(=O)O)O)O    		 (3S)-citryl-Coenzyme A;
    (2~{S})-2-[2-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid
    33117
    Q5C    		 1 C15 H16 N4 O2 InChI=1S/C15H16N4O2/c1-11
    -4-6-17-9-13(11)19-15(21)
    10-18-14(20)7-12-3-2-5-16
    -8-12/h2-6,8-9H,7,10H2,1H
    3,(H,18,20)(H,19,21);
    YFRDXIQIPSQACH-UHFFFAOYSA-N    		 Cc1ccncc1NC(=O)CNC(=O)Cc2cccnc2; O=C(Nc1
    cnccc1C)CNC(=O)Cc1cccnc1    		 N-(4-methylpyridin-3-yl)-N~2~-[(pyridin-3-yl)acetyl]glycinamide
    33118
    Q5D
    CHEMBL4758943
    ZINC000030303842    		 11 C16 H14 N2 O S InChI=1S/C16H14N2OS/c17-1
    0-12-3-5-13(6-4-12)16(19)
    18(14-7-8-14)11-15-2-1-9-
    20-15/h1-6,9,14H,7-8,11H2;
    WYAGGMZTARRIDX-UHFFFAOYSA-N    		 O=C(N(Cc1sccc1)C2CC2)c3ccc(cc3)C#N; c1cc
    (sc1)CN(C2CC2)C(=O)c3ccc(cc3)C#N; c1(ccc
    (cc1)C(N(C2CC2)Cc3sccc3)=O)C#N    		 4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide
    33119
    Q5E    		 3 C15 H13 Cl6 N O4 InChI=1S/C15H13Cl6NO4/c16
    -9-10(17)14(19)8-7(13(9,1
    8)15(14,20)21)11(25)22(12
    (8)26)5-3-1-2-4-6(23)24/h
    7-8H,1-5H2,(H,23,24)/t7-,
    8+,13+,14-;
    JIUILXIUOXTHCP-ZPAAZFHLSA-N    		 C(CCC(=O)O)CCN1C(=O)C2C(C1=O)C3(C(=C(C2(
    C3(Cl)Cl)Cl)Cl)Cl)Cl; OC(=O)CCCCCN1C(=O)
    [C@@H]2[C@H](C1=O)[C@]3(Cl)C(=C(Cl)[C@@]
    2(Cl)C3(Cl)Cl)Cl; C(CCC(=O)O)CCN1C(=O)[C
    @H]2[C@@H](C1=O)[C@]3(C(=C([C@@]2(C3(Cl)
    Cl)Cl)Cl)Cl)Cl; OC(=O)CCCCCN1C(=O)[CH]2[
    CH](C1=O)[C]3(Cl)C(=C(Cl)[C]2(Cl)C3(Cl)C
    l)Cl    		 1,7,8,9,10,10-hexachloro-4-carboxypentyl-4-aza-tricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione;
    6-[(1~{R},2~{S},6~{R},7~{S})-1,7,8,9,10,10-hexakis(chloranyl)-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]dec-8- en-4-yl]hexanoic acid
    33120
    Q5F
    ZINC000003671497    		 2 C14 H14 Cl N O2 S InChI=1S/C14H14ClNO2S/c1-
    10-9-11(15)4-5-12(10)18-7
    -6-16-14(17)13-3-2-8-19-1
    3/h2-5,8-9H,6-7H2,1H3,(H,
    16,17);
    RULQUKFOBAPKKR-UHFFFAOYSA-N    		 Cc1cc(ccc1OCCNC(=O)c2cccs2)Cl; Cc1cc(Cl)
    ccc1OCCNC(=O)c2sccc2; C(COc1c(C)cc(cc1)C
    l)NC(c2sccc2)=O    		 N-[2-(4-chloro-2-methylphenoxy)ethyl]thiophene-2-carboxamide
    33121
    Q5G
    ZINC000025105584    		 12 C14 H16 N2 O5 S InChI=1S/C14H16N2O5S/c15-
    14(20)11-7-16(9-3-1-2-4-1
    0(9)21-11)12(17)8-22-6-5-
    13(18)19/h1-4,11H,5-8H2,(
    H2,15,20)(H,18,19)/t11-/m
    1/s1;
    SDNYVGUVTOZEQL-LLVKDONJSA-N    		 c1ccc2c(c1)N(CC(O2)C(=O)N)C(=O)CSCCC(=O)
    O; C(=O)(O)CCSCC(N2c1c(cccc1)OC(C2)C(N)=
    O)=O; NC(=O)[CH]1CN(C(=O)CSCCC(O)=O)c2cc
    ccc2O1; NC(=O)[C@H]1CN(C(=O)CSCCC(O)=O)c
    2ccccc2O1; c1ccc2c(c1)N(C[C@@H](O2)C(=O)
    N)C(=O)CSCCC(=O)O    		 3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid
    33122
    Q5H
    ZINC000020136410    		 2 C10 H11 N O3 InChI=1S/C10H11NO3/c1-6-8
    (10(13)14)4-3-5-9(6)11-7(
    2)12/h3-5H,1-2H3,(H,11,12
    )(H,13,14);
    NWXFTFZSOVTXIX-UHFFFAOYSA-N    		 Cc1c(cccc1NC(=O)C)C(=O)O; CC(=O)Nc1cccc(
    C(O)=O)c1C; O=C(C)Nc1cccc(c1C)C(=O)O    		 3-acetamido-2-methylbenzoic acid
    33123
    Q5J    		 2 C17 H16 N4 O2 S InChI=1S/C17H16N4O2S/c1-1
    1-2-7-15(17-16(11)13(9-19
    )10-20-17)21-24(22,23)14-
    5-3-12(8-18)4-6-14/h2-7,1
    0,20-21H,8,18H2,1H3;
    YYJILEGPDDMZAV-UHFFFAOYSA-N    		 c1c(c3c(c(c1)NS(=O)(=O)c2ccc(cc2)CN)ncc3
    C#N)C; Cc1ccc(N[S](=O)(=O)c2ccc(CN)cc2)c
    3[nH]cc(C#N)c13; Cc1ccc(c2c1c(c[nH]2)C#N
    )NS(=O)(=O)c3ccc(cc3)CN    		 4-(aminomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide
    33124
    Q5K    		 1 C19 H16 F N3 O4 S InChI=1S/C19H16FN3O4S/c20
    -14-7-9-15(10-8-14)28(26,
    27)23-17-6-2-1-5-16(17)22
    -19(25)18(24)13-4-3-11-21
    -12-13/h1-12,18,23-24H,(H
    ,22,25)/t18-/m0/s1;
    BPPBVZDPZTYCEJ-SFHVURJKSA-N    		 c1ccc(c(c1)NC(=O)C(c2cccnc2)O)NS(=O)(=O)
    c3ccc(cc3)F; OC(C(=O)Nc1ccccc1NS(=O)(=O)
    c1ccc(F)cc1)c1cccnc1; O[CH](C(=O)Nc1cccc
    c1N[S](=O)(=O)c2ccc(F)cc2)c3cccnc3; O[C@
    H](C(=O)Nc1ccccc1N[S](=O)(=O)c2ccc(F)cc2
    )c3cccnc3; c1ccc(c(c1)NC(=O)[C@H](c2cccn
    c2)O)NS(=O)(=O)c3ccc(cc3)F    		 (2S)-N-{2-[(4-fluorobenzene-1-sulfonyl)amino]phenyl}-2-hydroxy-2-(pyridin-3-yl)acetamide
    33125
    Q5L
    ZINC000065402338    		 4 C7 H11 N3 O InChI=1S/C7H11N3O/c1-5(2)
    9-7(11)6-3-4-8-10-6/h3-5H
    ,1-2H3,(H,8,10)(H,9,11);
    KIDXTSGRYSIIRY-UHFFFAOYSA-N    		 O=C(NC(C)C)c1cc[NH]n1; CC(C)NC(=O)c1cc[n
    H]n1    		 N-(propan-2-yl)-1H-pyrazole-3-carboxamide
    33126
    Q5M
    CHEMBL1530549
    ZINC000000236510    		 14 C14 H12 O3 InChI=1S/C14H12O3/c15-13(
    8-9-14(16)17)12-7-3-5-10-
    4-1-2-6-11(10)12/h1-7H,8-
    9H2,(H,16,17);
    YNEXYDHOGAIPHO-UHFFFAOYSA-N    		 OC(=O)CCC(=O)c1cccc2ccccc12; c1(C(CCC(O)
    =O)=O)cccc2c1cccc2; c1ccc2c(c1)cccc2C(=O
    )CCC(=O)O    		 4-(naphthalen-1-yl)-4-oxobutanoic acid
    33127
    Q5N    		 1 C41 H47 F N10 O12 InChI=1S/C41H47FN10O12/c1
    -24(53)44-20-27-22-52(41(
    62)64-27)26-11-12-32(30(4
    2)18-26)49-14-16-50(17-15
    -49)40(61)63-23-51-21-25(
    47-48-51)19-45-39(60)31(4
    6-38(59)29-7-5-10-34(55)3
    6(29)57)8-2-3-13-43-37(58
    )28-6-4-9-33(54)35(28)56/
    h4-7,9-12,18,21,27,31,54-
    57H,2-3,8,13-17,19-20,22-
    23H2,1H3,(H,43,58)(H,44,5
    3)(H,45,60)(H,46,59)/t27?
    ,31-/m0/s1;
    AFDBLYUYBQJNFF-BDTAHNRFSA-N    		 CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=
    O)OCn4cc(CNC(=O)[C@H](CCCCNC(=O)c5cccc(O
    )c5O)NC(=O)c6cccc(O)c6O)nn4)c(F)c2; CC(=
    O)NC[C@@H]1CN(C(=O)O1)c2ccc(c(c2)F)N3CCN
    (CC3)C(=O)OCn4cc(nn4)CNC(=O)[C@H](CCCCNC
    (=O)c5cccc(c5O)O)NC(=O)c6cccc(c6O)O; CC(
    =O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CCN(CC3
    )C(=O)OCn4cc(nn4)CNC(=O)C(CCCCNC(=O)c5cc
    cc(c5O)O)NC(=O)c6cccc(c6O)O; CC(=O)NCC1C
    N(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)OCn4cc(CN
    C(=O)[CH](CCCCNC(=O)c5cccc(O)c5O)NC(=O)c
    6cccc(O)c6O)nn4)c(F)c2    		 BCV-L6;
    [4-[[[(2~{S})-2,6-bis[[2,3-bis(oxidanyl)phenyl]carbonylamino]hexanoyl]amino]methyl]-1,2,3-triazol-1-yl]methyl 4-[4-[(5~{R})-5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazine-1-carboxylate
    33128
    Q5O
    CHEMBL5267263    		 2 C23 H17 Cl F4 N2 O3 InChI=1S/C23H17ClF4N2O3/c
    1-12-8-15(33-23(27)28)6-7
    -20(12)30-22(32)16-9-17(1
    9(26)10-18(16)24)21(31)29
    -11-13-2-4-14(25)5-3-13/h
    2-10,23H,11H2,1H3,(H,29,3
    1)(H,30,32);
    NFAGOVIQVGGRKR-UHFFFAOYSA-N    		 Cc1cc(ccc1NC(=O)c2cc(c(cc2Cl)F)C(=O)NCc3
    ccc(cc3)F)OC(F)F; Cc1cc(OC(F)F)ccc1NC(=O
    )c2cc(c(F)cc2Cl)C(=O)NCc3ccc(F)cc3    		 ~{N}3-[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
    33129
    Q5Q    		 1 C13 H9 Br2 N O InChI=1S/C13H9Br2NO/c1-6-
    2-3-9-7(4-6)11-12(15)8(14
    )5-10(17)13(11)16-9/h2-5,
    16-17H,1H3;
    LFOHIKGNXVHWSB-UHFFFAOYSA-N    		 Cc1ccc2[nH]c3c(O)cc(Br)c(Br)c3c2c1; Cc1c
    cc2c(c1)c3c([nH]2)c(cc(c3Br)Br)O    		 3,6-dibromo-1-(hydroxymethyl)carbazole;
    3,4-bis(bromanyl)-6-methyl-9~{H}-carbazol-1-ol
    33130
    Q5R
    CHEMBL1537296
    ZINC000012543379    		 1 C20 H19 N3 O2 InChI=1S/C20H19N3O2/c24-1
    9-14-17(16-8-4-5-9-18(16)
    21-19)20(25)23-12-10-22(1
    1-13-23)15-6-2-1-3-7-15/h
    1-9,14H,10-13H2,(H,21,24);
    NZVVEMCRCLJDCU-UHFFFAOYSA-N    		 c1ccc(cc1)N2CCN(CC2)C(=O)C3=CC(=O)Nc4c3c
    ccc4; O=C1Nc2ccccc2C(=C1)C(=O)N3CCN(CC3)
    c4ccccc4; O=C(C1=CC(=O)Nc2ccccc21)N1CCN(
    CC1)c1ccccc1    		 4-(4-phenylpiperazine-1-carbonyl)quinolin-2(1H)-one
    33131
    Q5S    		 1 C48 H81 N O12 P2 InChI=1S/C48H81NO12P2/c1-
    35(2)18-11-19-36(3)20-12-
    21-37(4)22-13-23-38(5)24-
    14-25-39(6)26-15-27-40(7)
    28-16-29-41(8)30-17-31-42
    (9)32-33-58-62(54,55)61-6
    3(56,57)60-48-45(49-43(10
    )51)47(53)46(52)44(34-50)
    59-48/h18,20,22,24,26,28,
    30,32,44-48,50,52-53H,11-
    17,19,21,23,25,27,29,31,3
    3-34H2,1-10H3,(H,49,51)(H
    ,54,55)(H,56,57)/b36-20-,
    37-22-,38-24-,39-26-,40-2
    8-,41-30-,42-32-/t44-,45-
    ,46-,47-,48-/m1/s1;
    UHEQUFGFBDQLSB-MUZKLJMZSA-N    		 C(/C=C(\CC[C@H]=C(C)C)C)CC(C)=[C@H]CCC(C
    )=[C@H]CCC(C)=[C@H]CCC(C)=[C@H]CCC(C)=[C
    @H]CCC(C)=[C@H]COP(O)(=O)OP(=O)(O)OC1C(C
    (C(C(O1)CO)O)O)NC(C)=O; CC(=CCCC(=CCCC(=
    CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O
    )OP(=O)(O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)C
    )C)C)C)C)C)C)C; CC(=CCC/C(=C\CC/C(=C\CC/
    C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP
    (=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@
    @H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)
    /C)/C)/C)C; CC(C)=CCCC(C)=CCCC(C)=CCCC(C
    )=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P]
    (O)(=O)O[P](O)(=O)O[CH]1O[CH](CO)[CH](O)
    [CH](O)[CH]1NC(C)=O; CC(C)=CCC\C(C)=C/CC
    \C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC
    \C(C)=C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O
    )O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]
    1NC(C)=O    		 2-(acetylamino)-2-deoxy-1-O-[(S)-hydroxy{[(S)-hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]oxy}phosphoryl]oxy}phosphoryl]-alpha-D-glucopyranose
    33132
    Q5T    		 1 C44 H80 N8 O13 S2 InChI=1S/C44H80N8O13S2/c1
    -8-31(40(56)52-39(44(4,5)
    6)42(58)49-32(27-29(2)3)4
    1(57)47-30(13-14-35(45)53
    )16-26-67(7,60)61)48-37(5
    5)15-18-62-20-22-64-24-25
    -65-23-21-63-19-17-46-36(
    54)12-10-9-11-34-38-33(28
    -66-34)50-43(59)51-38/h28
    -34,38-39,66H,8-27H2,1-7H
    3,(H2,45,53)(H,46,54)(H,4
    7,57)(H,48,55)(H,49,58)(H
    ,52,56)(H2,50,51,59)/t30-
    ,31-,32-,33-,34+,38-,39+/
    m0/s1;
    GNJWOJZWTQAVJG-ZFKAINLFSA-N    		 CC[CH](NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[CH
    ]1[SH]=C[CH]2NC(=O)N[CH]12)C(=O)N[CH](C(
    =O)N[CH](CC(C)C)C(=O)N[CH](CCC(N)=O)CC[S
    ](C)(=O)=O)C(C)(C)C; CC[C@H](NC(=O)CCOCC
    OCCOCCOCCNC(=O)CCCC[C@H]1[SH]=C[C@@H]2NC
    (=O)N[C@H]12)C(=O)N[C@H](C(=O)N[C@@H](CC
    (C)C)C(=O)N[C@@H](CCC(N)=O)CC[S](C)(=O)=
    O)C(C)(C)C; CCC(C(=O)NC(C(=O)NC(CC(C)C)C
    (=O)NC(CCC(=O)N)CCS(=O)(=O)C)C(C)(C)C)NC
    (=O)CCOCCOCCOCCOCCNC(=O)CCCCC1C2C(C=S1)N
    C(=O)N2; CC[C@@H](C(=O)N[C@H](C(=O)N[C@@
    H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)CCS(=O)(
    =O)C)C(C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)
    CCCC[C@@H]1[C@@H]2[C@H](C=S1)NC(=O)N2    		 (4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[3-[2-[2-[2-[2-[5-[(3~{a}~{S},4~{R},6~{a}~{R})-2-oxidanylidene-3,3~{a},4,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3,3-dimethyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-methylsulfonyl-hexanamide
    33133
    Q5U
    CHEMBL4555564    		 1 C10 H13 N O2 InChI=1S/C10H13NO2/c1-11-
    6-8-7-12-9-4-2-3-5-10(9)1
    3-8/h2-5,8,11H,6-7H2,1H3;
    RPZMFKMYOVWSQN-UHFFFAOYSA-N    		 CNC[C@H]1COc2ccccc2O1; CNC[CH]1COc2ccccc
    2O1; CNCC1COc2ccccc2O1    		 1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-N-methylmethanamine
    33134
    Q5V
    CHEMBL4646536    		 1 C27 H24 F3 N3 O8 S2 InChI=1S/C27H24F3N3O8S2/c
    1-40-18-7-11-20(12-8-18)4
    2(36,37)32(16-25(34)35)26
    -23-6-4-3-5-22(23)24(15-3
    1-26)33(17-27(28,29)30)43
    (38,39)21-13-9-19(41-2)10
    -14-21/h3-15H,16-17H2,1-2
    H3,(H,34,35);
    UVJKKKIWFDQRIO-UHFFFAOYSA-N    		 COc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2c3ccccc
    3c(cn2)N(CC(F)(F)F)S(=O)(=O)c4ccc(cc4)OC
    ; COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ncc
    (N(CC(F)(F)F)[S](=O)(=O)c3ccc(OC)cc3)c4c
    cccc24; c1c(ccc(c1)OC)S(=O)(=O)N(CC(O)=O
    )c3ncc(N(S(=O)(c2ccc(OC)cc2)=O)CC(F)(F)F
    )c4c3cccc4    		 N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl](2,2,2-trifluoroethyl)amino}isoquinolin-1-yl)glycine
    33135
    Q5W    		 1 C17 H14 O2 InChI=1S/C17H14O2/c1-4-13
    -5-7-16-11-14(6-8-15(16)1
    0-13)9-12(2)17(18)19-3/h1
    ,5-11H,2-3H3/b12-9-;
    RTMGYPGQEZWRAY-XFXZXTDPSA-N    		 C/C(=C/c1ccc2cc(ccc2c1)C#C)/C(=O)OC; CC(
    =Cc1ccc2cc(ccc2c1)C#C)C(=O)OC; COC(=O)C(
    C)=Cc1ccc2cc(ccc2c1)C#C; COC(=O)\C(C)=C/
    c1ccc2cc(ccc2c1)C#C    		 methyl (~{Z})-3-(6-ethynylnaphthalen-2-yl)-2-methyl-prop-2-enoate
    33136
    Q5X    		 2 C25 H21 Cl F2 N2 O4 InChI=1S/C25H21ClF2N2O4/c
    1-33-23-5-3-2-4-15(23)11-
    29-24(31)18-9-17(19(26)10
    -20(18)27)25(32)30-22-7-6
    -14(8-21(22)28)16-12-34-1
    3-16/h2-10,16H,11-13H2,1H
    3,(H,29,31)(H,30,32);
    IPAHVQOPXIBVGE-UHFFFAOYSA-N    		 COc1ccccc1CNC(=O)c2cc(C(=O)Nc3ccc(cc3F)C
    4COC4)c(Cl)cc2F; COc1ccccc1CNC(=O)c2cc(c
    (cc2F)Cl)C(=O)Nc3ccc(cc3F)C4COC4    		 4-chloranyl-6-fluoranyl-~{N}3-[2-fluoranyl-4-(oxetan-3-yl)phenyl]-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
    33137
    Q5Y
    CHEMBL3617852
    ZINC000214533577    		 5 C26 H24 N2 O8 S2 InChI=1S/C26H24N2O8S2/c1-
    35-18-7-11-20(12-8-18)37(
    31,32)27-24-15-16-25(23-6
    -4-3-5-22(23)24)28(17-26(
    29)30)38(33,34)21-13-9-19
    (36-2)10-14-21/h3-16,27H,
    17H2,1-2H3,(H,29,30);
    NVQFDGYHTTZFJR-UHFFFAOYSA-N    		 O(C)c4ccc(S(=O)(=O)N(c1c3c(c(cc1)NS(=O)(
    =O)c2ccc(cc2)OC)cccc3)CC(O)=O)cc4; COc1c
    cc(cc1)S(=O)(=O)Nc2ccc(c3c2cccc3)N(CC(=O
    )O)S(=O)(=O)c4ccc(cc4)OC; COc1ccc(cc1)[S
    ](=O)(=O)Nc2ccc(N(CC(O)=O)[S](=O)(=O)c3c
    cc(OC)cc3)c4ccccc24    		 N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine
    33138
    Q5Z
    CHEMBL4635321    		 4 C26 H30 N2 O3 InChI=1S/C26H30N2O3/c1-17
    -22(20-7-5-18(6-8-20)19-9
    -11-27-12-10-19)15-28-16-
    23(17)21-13-24(29-2)26(31
    -4)25(14-21)30-3/h5-8,13-
    16,19,27H,9-12H2,1-4H3;
    WGZBSMWSGOJXPI-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)C
    4CCNCC4; Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)
    c3ccc(cc3)C4CCNCC4    		 4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine
    33139
    Q60    		 1 C19 H22 N6 O InChI=1S/C19H22N6O/c1-24-
    15-18(22-23-24)13-21-19(2
    6)25(14-17-8-5-10-20-12-1
    7)11-9-16-6-3-2-4-7-16/h2
    -8,10,12,15H,9,11,13-14H2
    ,1H3,(H,21,26);
    MVIBTDJAVWEOEZ-UHFFFAOYSA-N    		 Cn1cc(CNC(=O)N(CCc2ccccc2)Cc3cccnc3)nn1;
    Cn1cc(CNC(=O)N(Cc2cccnc2)CCc2ccccc2)nn1
    ; Cn1cc(nn1)CNC(=O)N(CCc2ccccc2)Cc3cccnc
    3    		 N'-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]-N-(2-phenylethyl)-N-[(pyridin-3-yl)methyl]urea
    33140
    Q61    		 0 C10 H12 N5 O10 P V InChI=1S/C10H12N5O8P.H2O.
    O.V/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;
    ;;/h2-3,5-6,9H,1H2,(H2,19
    ,20,21)(H3,11,13,14,18);1
    H2;;/q-2;;;+3/p-1/t3-,5-,
    6-,9-;;;/m1.../s1;
    HLNGULJSADVEQG-CYCLDIHTSA-M    		 O.NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[
    P](O)(O)=O)[C@H]4O[V](=O)O[C@@H]34; O.NC
    1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O
    )=O)[CH]4O[V](=O)O[CH]34; c1nc2c(n1C3C4C
    (C(O3)COP(=O)(O)O)O[V](=O)(O4)[O])N=C(NC
    2=O)N; C3(n2c1N=C(N)NC(c1nc2)=O)OC(C4C3O
    [V](=O)(O)O4)COP(=O)(O)O; c1nc2c(n1[C@H]
    3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)O[V](
    =O)(O4)[O])N=C(NC2=O)N    		 guanosine-5'-monophosphate-2',3'-vanadate
    33141
    Q62    		 1 C23 H25 N3 O7 InChI=1S/C23H25N3O7/c1-2-
    12-24-23(33)16(26-22(32)1
    5-8-6-11-18(28)20(15)30)9
    -3-4-13-25-21(31)14-7-5-1
    0-17(27)19(14)29/h1,5-8,1
    0-11,16,27-30H,3-4,9,12-1
    3H2,(H,24,33)(H,25,31)(H,
    26,32)/t16-/m0/s1;
    PCGZMSMZUKWVQZ-INIZCTEOSA-N    		 C#CCNC(=O)C(CCCCNC(=O)c1cccc(c1O)O)NC(=O
    )c2cccc(c2O)O; Oc1cccc(C(=O)NCCCC[C@H](N
    C(=O)c2cccc(O)c2O)C(=O)NCC#C)c1O; C#CCNC
    (=O)[C@H](CCCCNC(=O)c1cccc(c1O)O)NC(=O)c
    2cccc(c2O)O; Oc1cccc(C(=O)NCCCC[CH](NC(=
    O)c2cccc(O)c2O)C(=O)NCC#C)c1O    		 ~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-6-(prop-2-ynylamino)hexyl]-2,3-bis(oxidanyl)benzamide
    33142
    Q63    		 1 C9 H12 F N O4 InChI=1S/C9H12FNO4/c1-3-1
    4-9(13)7(10)8(12)6-4-5(2)
    15-11-6/h4,7-8,12H,3H2,1-
    2H3;
    IXCNLWFKOZONMP-UHFFFAOYSA-N    		 CCOC(=O)C(C(c1cc(on1)C)O)F; CCOC(=O)[C@H
    ]([C@@H](c1cc(on1)C)O)F; CCOC(=O)[C@@H](
    F)[C@H](O)c1cc(C)on1; CCOC(=O)[CH](F)[CH
    ](O)c1cc(C)on1; Cc1cc(no1)C(O)C(F)C(=O)O
    CC    		 ethyl (2R,3S)-2-fluoro-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)propanoate
    33143
    Q64    		 1 C17 H16 N2 O4 S InChI=1S/C17H16N2O4S/c1-1
    2(20)16(11-13-5-3-2-4-6-1
    3)17(21)19-14-7-9-15(10-8
    -14)24(18,22)23/h2-11H,1H
    3,(H,19,21)(H2,18,22,23)/
    b16-11-;
    NDDZSPLPKNIELX-WJDWOHSUSA-N    		 CC(=O)/C(=C/c1ccccc1)/C(=O)Nc2ccc(cc2)S(
    =O)(=O)N; CC(=O)C(=Cc1ccccc1)C(=O)Nc2ccc
    (cc2)S(=O)(=O)N; CC(=O)C(=Cc1ccccc1)C(=O
    )Nc2ccc(cc2)[S](N)(=O)=O; c1ccc(cc1)[C@H
    ]=C(C(=O)Nc2ccc(cc2)S(N)(=O)=O)C(C)=O; C
    C(=O)\C(=C\c1ccccc1)C(=O)Nc2ccc(cc2)[S](
    N)(=O)=O    		 (2Z)-2-benzylidene-3-oxo-N-(4-sulfamoylphenyl)butanamide
    33144
    Q65    		 2 C26 H37 B F2 N5 O4 InChI=1S/C26H37BF2N5O4/c1
    -13-9-15(3)33-20(13)18(21
    -14(2)10-16(4)34(21)27(33
    ,28)29)8-6-5-7-17-11-32(3
    1-30-17)12-19-22(35)23(36
    )24(37)26-25(19)38-26/h9,
    11,16,18-19,22-26,35-37H,
    5-8,10,12H2,1-4H3/t16-,18
    +,19-,22-,23+,24-,25-,26+
    /m1/s1;
    AJWVMTKRGUGWOR-QHKJSSTCSA-N    		 C[CH]1CC(=C2[CH](CCCCc3cn(C[CH]4[CH](O)[
    CH](O)[CH](O)[CH]5O[CH]45)nn3)c6n(c(C)cc
    6C)[B](F)(F)N12)C; C[C@@H]1CC(=C2[C@@H](
    CCCCc3cn(C[C@@H]4[C@@H](O)[C@H](O)[C@@H]
    (O)[C@@H]5O[C@H]45)nn3)c6n(c(C)cc6C)[B](
    F)(F)N12)C; B1(n2c(cc(c2C(C3=C(CC(N31)C)
    C)CCCCc4cn(nn4)CC5C(C(C(C6C5O6)O)O)O)C)C
    )(F)F; B1(n2c(cc(c2C(C3=C(C[C@H](N31)C)C
    )CCCCc4cn(nn4)C[C@@H]5[C@H]([C@@H]([C@H]
    ([C@H]6[C@@H]5O6)O)O)O)C)C)(F)F    		 (1~{S},2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[4-[4-[(12~{R})-2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9-trien-8-yl]butyl]-1,2,3-triazol-1-yl]methyl]-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
    33145
    Q67
    CHEMBL2348794
    ZINC000095602824    		 1 C21 H16 Cl2 N4 O2 InChI=1S/C21H16Cl2N4O2/c1
    -12(25-16-4-2-3-15(22)19(
    16)23)20(28)26-14-5-6-18-
    17(11-14)27-21(29-18)13-7
    -9-24-10-8-13/h2-12,25H,1
    H3,(H,26,28)/t12-/m0/s1;
    IMBVKBZWLRXRAW-LBPRGKRZSA-N    		 O=C(Nc3cc1c(oc(n1)c2ccncc2)cc3)C(C)Nc4cc
    cc(c4Cl)Cl; C[CH](Nc1cccc(Cl)c1Cl)C(=O)N
    c2ccc3oc(nc3c2)c4ccncc4; C[C@H](Nc1cccc(
    Cl)c1Cl)C(=O)Nc2ccc3oc(nc3c2)c4ccncc4; C
    C(C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Nc4ccc
    c(c4Cl)Cl; C[C@@H](C(=O)Nc1ccc2c(c1)nc(o
    2)c3ccncc3)Nc4cccc(c4Cl)Cl    		 N~2~-(2,3-dichlorophenyl)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-L-alaninamide
    33146
    Q68    		 1 C18 H33 N5 O4 InChI=1S/C18H33N5O4/c1-3-
    4-5-6-7-19-15-8-16(25)18(
    27)17(26)14(15)11-23-10-1
    3(21-22-23)9-20-12(2)24/h
    10,14-19,25-27H,3-9,11H2,
    1-2H3,(H,20,24)/t14-,15-,
    16-,17+,18+/m0/s1;
    PGXKEXXUFBMCHO-NNPSNHGLSA-N    		 CCCCCCN[CH]1C[CH](O)[CH](O)[CH](O)[CH]1C
    n2cc(CNC(C)=O)nn2; CCCCCCN[C@H]1C[C@H](O
    )[C@@H](O)[C@H](O)[C@H]1Cn2cc(CNC(C)=O)n
    n2; CCCCCCNC1CC(C(C(C1Cn2cc(nn2)CNC(=O)C
    )O)O)O; CCCCCCN[C@H]1C[C@@H]([C@H]([C@@H
    ]([C@H]1Cn2cc(nn2)CNC(=O)C)O)O)O    		 ~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-6-(hexylamino)-2,3,4-tris(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]ethanamide
    33147
    Q69    		 1 C10 H12 Cl N O2 InChI=1S/C10H12ClNO2/c1-7
    (14)12-10(6-13)8-3-2-4-9(
    11)5-8/h2-5,10,13H,6H2,1H
    3,(H,12,14)/t10-/m0/s1;
    IHPBIPNWENCKAM-JTQLQIEISA-N    		 CC(=O)NC(CO)c1cccc(c1)Cl; Clc1cc(ccc1)C(
    NC(C)=O)CO; CC(=O)N[C@@H](CO)c1cccc(c1)C
    l; CC(=O)N[CH](CO)c1cccc(Cl)c1; CC(=O)N[
    C@@H](CO)c1cccc(Cl)c1    		 N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]acetamide
    33148
    Q6A    		 1 C18 H18 N2 O5 S InChI=1S/C18H18N2O5S/c1-1
    2(21)17(11-13-3-7-15(25-2
    )8-4-13)18(22)20-14-5-9-1
    6(10-6-14)26(19,23)24/h3-
    11H,1-2H3,(H,20,22)(H2,19
    ,23,24)/b17-11-;
    BNJYMFAWZKZPKJ-BOPFTXTBSA-N    		 CC(=O)/C(=C/c1ccc(cc1)OC)/C(=O)Nc2ccc(cc
    2)S(=O)(=O)N; COc1ccc(cc1)/C=C(/C(C)=O)C
    (=O)Nc2ccc(cc2)[S](N)(=O)=O; COc1ccc(cc1
    )C=C(C(C)=O)C(=O)Nc2ccc(cc2)[S](N)(=O)=O
    ; c1cc(ccc1[C@H]=C(C(=O)Nc2ccc(cc2)S(N)(
    =O)=O)C(C)=O)OC; CC(=O)C(=Cc1ccc(cc1)OC)
    C(=O)Nc2ccc(cc2)S(=O)(=O)N    		 (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide
    33149
    Q6B    		 2 C44 H70 O9 InChI=1S/C44H70O9/c1-28(1
    3-11-14-29(2)25-39(48)40(
    49)27-37(10)46)21-30(3)18
    -20-44(51)52-41-15-12-16-
    43(50)53-42(19-17-31(4)22
    -34(41)7)35(8)24-32(5)23-
    33(6)38(47)26-36(9)45/h11
    ,13-14,17-18,20-21,23,25,
    33-42,45-49H,12,15-16,19,
    22,24,26-27H2,1-10H3/b14-
    11+,20-18+,28-13+,29-25+,
    30-21+,31-17-,32-23-/t33-
    ,34+,35+,36-,37+,38-,39+,
    40+,41+,42-/m1/s1;
    WKTLNJXZVDLRTJ-RTCFGNHXSA-N    		 CC1CC(=CCC(OC(=O)CCCC1OC(=O)C=CC(=CC(=CC
    =CC(=CC(C(CC(C)O)O)O)C)C)C)C(C)CC(=CC(C)
    C(CC(C)O)O)C)C; C[C@@H](O)C[C@@H](O)[C@H
    ](C)\C=C(C)/C[C@H](C)[C@H]1C\C=C(C)/C[C@
    H](C)[C@H](CCCC(=O)O1)OC(=O)/C=C/C(C)=C/
    C(C)=C/C=C/C(C)=C/[C@H](O)[C@@H](O)C[C@H
    ](C)O; C[CH](O)C[CH](O)[CH](C)C=C(C)C[CH
    ](C)[CH]1CC=C(C)C[CH](C)[CH](CCCC(=O)O1)
    OC(=O)C=CC(C)=CC(C)=CC=CC(C)=C[CH](O)[CH
    ](O)C[CH](C)O; C[C@H]1C/C(=C\C[C@@H](OC(
    =O)CCC[C@@H]1OC(=O)/C=C/C(=C/C(=C/C=C/C(
    =C/[C@@H]([C@H](C[C@H](C)O)O)O)/C)/C)/C)
    [C@@H](C)C/C(=C\[C@@H](C)[C@@H](C[C@@H](
    C)O)O)/C)/C    		 [(6~{S},7~{S},9~{Z},12~{R})-12-[(~{Z},2~{S},6~{R},7~{R},9~{R})-4,6-dimethyl-7,9-bis(oxidanyl)dec-4-en-2-yl]-7,9-dimethyl-2-oxidanylidene-1-oxacyclododec-9-en-6-yl] (2~{E},4~{E},6~{E},8~{E},10~{E},12~{S},13~{S},15~{S})-4,6,10-trimethyl-12,13,15-tris(oxidanyl)hexadeca-2,4,6,8,10-pentaenoate
    33150
    Q6C    		 2 C10 H11 Cl F N O3 InChI=1S/C10H11ClFNO3/c1-
    2-16-10(15)8(12)9(14)7-5-
    6(11)3-4-13-7/h3-5,8-9,14
    H,2H2,1H3;
    WYVKMXKNWISSSH-UHFFFAOYSA-N    		 CCOC(=O)[C@@H](F)[C@H](O)c1cc(Cl)ccn1; C
    lc1ccnc(c1)C(O)C(F)C(=O)OCC; CCOC(=O)[CH
    ](F)[CH](O)c1cc(Cl)ccn1; CCOC(=O)C(C(c1c
    c(ccn1)Cl)O)F; CCOC(=O)[C@H]([C@@H](c1cc
    (ccn1)Cl)O)F    		 ethyl (2R,3S)-3-(4-chloropyridin-2-yl)-2-fluoro-3-hydroxypropanoate
    33151
    Q6D    		 1 C15 H14 N2 O4 S2 InChI=1S/C15H14N2O4S2/c1-
    10(18)14(9-12-3-2-8-22-12
    )15(19)17-11-4-6-13(7-5-1
    1)23(16,20)21/h2-9H,1H3,(
    H,17,19)(H2,16,20,21)/b14
    -9-;
    YMJYNNBBJGHAJE-ZROIWOOFSA-N    		 CC(=O)\C(=C\c1sccc1)C(=O)Nc2ccc(cc2)[S](
    N)(=O)=O; CC(=O)C(=Cc1cccs1)C(=O)Nc2ccc(
    cc2)S(=O)(=O)N; CC(=O)/C(=C/c1cccs1)/C(=
    O)Nc2ccc(cc2)S(=O)(=O)N; c1csc(c1)[C@H]=
    C(C(=O)Nc2ccc(cc2)S(N)(=O)=O)C(C)=O; CC(
    =O)C(=Cc1sccc1)C(=O)Nc2ccc(cc2)[S](N)(=O
    )=O    		 (2Z)-3-oxo-N-(4-sulfamoylphenyl)-2-[(thiophen-2-yl)methylidene]butanamide
    33152
    Q6E
    CHEMBL4462530    		 1 C22 H28 Cl N5 O2 InChI=1S/C22H28ClN5O2/c1-
    13(29)26-15-6-4-5-14(7-15
    )21(30)27-20-8-16(18(23)1
    1-24-20)17-10-25-28-12-22
    (2,3)9-19(17)28/h8,10-11,
    14-15H,4-7,9,12H2,1-3H3,(
    H,26,29)(H,24,27,30)/t14-
    ,15+/m0/s1;
    AVIWDYSJSPOOAR-LSDHHAIUSA-N    		 CC(=O)NC1CCCC(C1)C(=O)Nc2cc(c(cn2)Cl)c3c
    nn4c3CC(C4)(C)C; CC(=O)N[C@@H]1CCC[C@@H]
    (C1)C(=O)Nc2cc(c(cn2)Cl)c3cnn4c3CC(C4)(C
    )C; CC(=O)N[CH]1CCC[CH](C1)C(=O)Nc2cc(c(
    Cl)cn2)c3cnn4CC(C)(C)Cc34; CC(=O)N[C@@H]
    1CCC[C@@H](C1)C(=O)Nc2cc(c(Cl)cn2)c3cnn4
    CC(C)(C)Cc34    		 (1~{S},3~{R})-3-acetamido-~{N}-[5-chloranyl-4-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl]cyclohexane-1-carboxamide
    33153
    Q6F
    ZINC000001050726    		 20 C15 H14 Cl2 N2 O3 S InChI=1S/C15H14Cl2N2O3S/c
    1-23(21,22)19-13-6-3-10(4
    -7-13)15(20)18-9-11-2-5-1
    2(16)8-14(11)17/h2-8,19H,
    9H2,1H3,(H,18,20);
    RDFIQTZRJRVFHK-UHFFFAOYSA-N    		 C[S](=O)(=O)Nc1ccc(cc1)C(=O)NCc2ccc(Cl)c
    c2Cl; c1(ccc(cc1)NS(C)(=O)=O)C(NCc2c(cc(
    cc2)Cl)Cl)=O; CS(=O)(=O)Nc1ccc(cc1)C(=O)
    NCc2ccc(cc2Cl)Cl    		 N-[(2,4-dichlorophenyl)methyl]-4-[(methylsulfonyl)amino]benzamide
    33154
    Q6G    		 4 C29 H31 N7 O3 InChI=1S/C29H31N7O3/c1-29
    (2,37)18-39-24-9-25(28-21
    (10-30)13-33-36(28)17-24)
    20-5-6-26(31-12-20)34-15-
    22-8-23(16-34)35(22)14-19
    -4-7-27(38-3)32-11-19/h4-
    7,9,11-13,17,22-23,37H,8,
    14-16,18H2,1-3H3/t22-,23+;
    XIIOFHFUYBLOLW-ZRZAMGCNSA-N    		 CC(C)(COc1cc(c2c(cnn2c1)C#N)c3ccc(nc3)N4
    CC5CC(C4)N5Cc6ccc(nc6)OC)O; CC(C)(COc1cc
    (c2c(cnn2c1)C#N)c3ccc(nc3)N4C[C@H]5C[C@@
    H](C4)N5Cc6ccc(nc6)OC)O; CC(COc2cn1ncc(C
    #N)c1c(c2)c3cnc(cc3)N4CC5CC(C4)N5Cc6ccc(
    nc6)OC)(C)O; COc1ccc(CN2[CH]3C[CH]2CN(C3
    )c4ccc(cn4)c5cc(OCC(C)(C)O)cn6ncc(C#N)c5
    6)cn1; COc1ccc(CN2[C@H]3C[C@@H]2CN(C3)c4
    ccc(cn4)c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)c
    n1    		 Selpercatinib;
    6-(2-hydroxy-2-methylpropoxy)-4-(6-{(1R,5S)-6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
    33155
    Q6H    		 2 C18 H17 F N2 O3 Se InChI=1S/C18H17FN2O3Se/c1
    9-13-4-5-16(25)15(11-13)1
    7(22)20-14-3-1-2-12(10-14
    )18(23)21-6-8-24-9-7-21/h
    1-5,10-11,25H,6-9H2,(H,20
    ,22);
    ICAHNFBOARHDEU-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)c2cc(ccc2[SeH])F)C(=O)N
    3CCOCC3; Fc1ccc([SeH])c(c1)C(=O)Nc2cccc(
    c2)C(=O)N3CCOCC3    		 5-fluoranyl-~{N}-(3-morpholin-4-ylcarbonylphenyl)-2-selanyl-benzamide
    33156
    Q6I    		 1 C18 H17 Br N2 O S InChI=1S/C18H17BrN2OS/c19
    -15-8-6-7-14(13-15)17(22)
    21-11-4-5-12-23-18(21)20-
    16-9-2-1-3-10-16/h1-3,6-1
    0,13H,4-5,11-12H2/b20-18-;
    PHGWIHJDMHTLMX-ZZEZOPTASA-N    		 c1ccc(cc1)/N=C\2/N(CCCCS2)C(=O)c3cccc(c3
    )Br; O=C(N1CCCCS\C1=N/c1ccccc1)c1cccc(Br
    )c1; c1ccc(cc1)N=C2N(CCCCS2)C(=O)c3cccc(
    c3)Br; Brc1cccc(c1)C(=O)N2CCCCSC2=Nc3ccc
    cc3    		 (3-bromophenyl)[(2Z)-2-(phenylimino)-1,3-thiazepan-3-yl]methanone
    33157
    Q6J
    CHEMBL3137999
    ZINC000006067900    		 1 C18 H28 O2 InChI=1S/C18H28O2/c1-18-9
    -8-14-13-5-3-12(19)10-11(
    13)2-4-15(14)16(18)6-7-17
    (18)20/h11,13-17,20H,2-10
    H2,1H3/t11-,13-,14+,15+,1
    6-,17-,18-/m0/s1;
    RHVBIEJVJWNXBU-PNOKGRBDSA-N    		 C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@@H]4CC[
    C@H]3[C@@H]1CC[C@@H]2O; C2(=O)CC1CCC3C(C
    1CC2)CCC4(C3CCC4O)C; CC12CCC3C(C1CCC2O)C
    CC4C3CCC(=O)C4; C[C]12CC[CH]3[CH]4CCC(=O
    )C[CH]4CC[CH]3[CH]1CC[CH]2O; C[C@]12CC[C
    @H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@
    @H]3CCC(=O)C4    		 5alpha-dihydronandrolone;
    (5beta,9beta,10alpha,13alpha,14beta,17beta)-17-hydroxyestran-3-one
    33158
    Q6K    		 12 C28 H35 N7 O2 InChI=1S/C28H35N7O2/c1-7-
    27(36)30-22-16-23(26(37-6
    )17-25(22)34(4)15-14-33(2
    )3)32-28-29-13-12-21(31-2
    8)20-18-35(5)24-11-9-8-10
    -19(20)24/h8-13,16-18H,7,
    14-15H2,1-6H3,(H,30,36)(H
    ,29,31,32);
    UHTBXBRYOKJTAN-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(C)c4ccccc34
    )c(OC)cc1N(C)CCN(C)C; CCC(=O)Nc1cc(c(cc1
    N(C)CCN(C)C)OC)Nc2nccc(n2)c3cn(c4c3cccc4
    )C    		 ~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
    33159
    Q6L    		 105 C40 H58 O2 InChI=1S/C40H58O2/c1-29(1
    7-13-19-31(3)21-23-37-33(
    5)25-35(41)27-39(37,7)8)1
    5-11-12-16-30(2)18-14-20-
    32(4)22-24-38-34(6)26-36(
    42)28-40(38,9)10/h11-21,2
    3,25,35-37,41-42H,22,24,2
    6-28H2,1-10H3/b12-11+,17-
    13+,18-14+,23-21+,29-15+,
    30-16+,31-19+,32-20+/t35-
    ,36-,37-/m0/s1;
    ULGXMGDBVFOYRY-NBTBXAKCSA-N    		 CC(/CCC1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C(C
    )=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H]2C(=C
    [C@H](O)CC2(C)C)C; CC1=C(C(CC(C1)O)(C)C)
    CCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=C
    C(CC2(C)C)O)C)C)C; CC1=C(C(C[C@H](C1)O)(
    C)C)CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C
    (\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C
    )/C; CC(CCC1=C(C)C[CH](O)CC1(C)C)=CC=CC(
    C)=CC=CC=C(C)C=CC=C(C)C=C[CH]2C(=C[CH](O
    )CC2(C)C)C    		 (1~{S})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]cyclohex-3-en-1-ol
    33160
    Q6M    		 1 C10 H24 N2 O2 InChI=1S/C10H24N2O2/c1-10
    (13,14)6-3-2-4-8-12-9-5-7
    -11/h12-14H,2-9,11H2,1H3;
    VZPARMKCSXRGQB-UHFFFAOYSA-N    		 CC(O)(O)CCCCCNCCCN; CC(CCCCCNCCCN)(O)O;
    C(NCCCCCC(C)(O)O)CCN    		 7-[(3-aminopropyl)amino]heptane-2,2-diol
    33161
    Q6N    		 1 C39 H51 N5 O6 InChI=1S/C39H51N5O6/c1-23
    (2)29-21-26(37(46)43(5)15
    -9-14-42(3)4)12-13-31(29)
    44-32(35-33(49-6)10-8-11-
    34(35)50-7)22-30(41-44)36
    (45)40-39(38(47)48)27-17-
    24-16-25(19-27)20-28(39)1
    8-24/h8,10-13,21-25,27-28
    H,9,14-20H2,1-7H3,(H,40,4
    5)(H,47,48)/t24-,25+,27-,
    28+,39-;
    LWULHXVBLMWCHO-MWKTWYAFSA-N    		 CC(C)c1cc(ccc1n2c(cc(n2)C(=O)NC3(C4CC5CC
    (C4)CC3C5)C(=O)O)c6c(cccc6OC)OC)C(=O)N(C
    )CCCN(C)C; COc1cccc(OC)c1c2cc(nn2c3ccc(c
    c3C(C)C)C(=O)N(C)CCCN(C)C)C(=O)NC4(C5CC6
    CC(C5)CC4C6)C(O)=O    		 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methyl-carbamoyl]-2-propan-2-yl-phenyl]pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid
    33162
    Q6O
    ZINC000000060680    		 2 C10 H12 Cl N O3 InChI=1S/C10H12ClNO3/c1-6
    (13)12-8-5-9(14-2)7(11)4-
    10(8)15-3/h4-5H,1-3H3,(H,
    12,13);
    OQKSIDOPPLSAOL-UHFFFAOYSA-N    		 COc1cc(NC(C)=O)c(OC)cc1Cl; CC(=O)Nc1cc(c
    (cc1OC)Cl)OC; COc1cc(NC(C)=O)c(cc1Cl)OC    		 N-(4-chloro-2,5-dimethoxyphenyl)acetamide
    33163
    Q6P    		 1 C11 H26 N2 O3 InChI=1S/C11H26N2O3/c1-16
    -10-11(14,15)6-3-2-4-8-13
    -9-5-7-12/h13-15H,2-10,12
    H2,1H3;
    ATZSVPANUKMESL-UHFFFAOYSA-N    		 C(CNCCCN)CCCC(COC)(O)O; COCC(CCCCCNCCCN)
    (O)O; COCC(O)(O)CCCCCNCCCN    		 7-[(3-aminopropyl)amino]-1-methoxyheptane-2,2-diol
    33164
    Q6Q    		 3 C32 H31 Cl N4 O5 InChI=1S/C32H31ClN4O5/c1-
    41-27-4-3-5-28(42-2)29(27
    )26-16-24(36-37(26)25-8-9
    -34-23-15-21(33)6-7-22(23
    )25)30(38)35-32(31(39)40)
    19-11-17-10-18(13-19)14-2
    0(32)12-17/h3-9,15-20H,10
    -14H2,1-2H3,(H,35,38)(H,3
    9,40)/t17-,18+,19-,20+,32
    -;
    DYLJVOXRWLXDIG-LWXMPVTCSA-N    		 COc1cccc(OC)c1c2cc(nn2c3ccnc4cc(Cl)ccc34
    )C(=O)NC5(C6CC7CC(C6)CC5C7)C(O)=O; COc1c
    ccc(c1c2cc(nn2c3ccnc4c3ccc(c4)Cl)C(=O)NC
    5(C6CC7CC(C6)CC5C7)C(=O)O)OC    		 2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid
    33165
    Q6R    		 2 C15 H16 Cl N3 O5 S InChI=1S/C15H16ClN3O5S/c1
    6-8-6-25-13(19-10(8)14(21
    )22)11(15(23)24)18-12(20)
    9(17)7-4-2-1-3-5-7/h1-5,9
    ,11,13,19H,6,17H2,(H,18,2
    0)(H,21,22)(H,23,24)/t9-,
    11+,13-/m1/s1;
    BPKRUZRKWSLICC-SUZMYJTESA-N    		 c1ccc(cc1)[C@H](C(=O)N[C@@H]([C@@H]2NC(=
    C(CS2)Cl)C(=O)O)C(=O)O)N; N[C@@H](C(=O)N
    [C@@H]([C@@H]1NC(=C(Cl)CS1)C(O)=O)C(O)=O
    )c2ccccc2; c1ccc(cc1)C(C(=O)NC(C2NC(=C(C
    S2)Cl)C(=O)O)C(=O)O)N; N[CH](C(=O)N[CH](
    [CH]1NC(=C(Cl)CS1)C(O)=O)C(O)=O)c2ccccc2    		 (R)-2-((R)-((R)-2-amino-2-phenylacetamido)(carboxy)methyl)-5-chloro-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
    cefaclor
    33166
    Q6S    		 1 C28 H29 F N4 O3 InChI=1S/C28H29FN4O3/c1-1
    8-9-23(29)5-6-26(18)21-10
    -20(17-33-8-7-32(2)28(33)
    30)11-22(14-21)27(34)31-1
    6-19-12-24(35-3)15-25(13-
    19)36-4/h5-15,30H,16-17H2
    ,1-4H3,(H,31,34)/b30-28+;
    PSABMKXBOJUOBD-SJCQXOIGSA-N    		 Cc1cc(ccc1c2cc(cc(c2)C(=O)NCc3cc(cc(c3)O
    C)OC)CN4C=CN(C4=N)C)F; COc1cc(CNC(=O)c2c
    c(CN3C=CN(C)C3=N)cc(c2)c4ccc(F)cc4C)cc(O
    C)c1; [H]/N=C/1\N(C=CN1Cc2cc(cc(c2)C(=O)
    NCc3cc(cc(c3)OC)OC)c4ccc(cc4C)F)C; N(Cc1
    cc(cc(c1)OC)OC)C(=O)c3cc(CN2C(/N(C)C=C2)
    =N)cc(c3)c4ccc(cc4C)F    		 N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide
    33167
    Q6T
    ZINC000000332540    		 5 C8 H6 O4 InChI=1S/C8H6O4/c9-8(10)5
    -2-1-3-6-7(5)12-4-11-6/h1
    -3H,4H2,(H,9,10);
    DBUAYOWCIUQXQW-UHFFFAOYSA-N    		 c1cc(c2c(c1)OCO2)C(=O)O; OC(=O)c1cccc2OC
    Oc12; O=C(O)c1cccc2OCOc12    		 1,3-benzodioxole-4-carboxylic acid
    33168
    Q6U
    ZINC000041635675    		 1 C9 H14 N2 O InChI=1S/C9H14N2O/c1-3-4-
    10-5-7-11(8-6-10)9(2)12/h
    1H,4-8H2,2H3;
    IUAFKLWCODTXIO-UHFFFAOYSA-N    		 C#CCN1CCN(CC1)C(C)=O; CC(=O)N1CCN(CC1)CC
    #C    		 1-[4-(prop-2-yn-1-yl)piperazin-1-yl]ethan-1-one
    33169
    Q6W
    CHEMBL1615181
    ZINC000064744230    		 1 C31 H30 N6 O2 InChI=1S/C31H30N6O2/c38-3
    0(35-19-25-3-1-2-12-33-25
    )9-5-21-4-6-22-7-8-29-28(
    31(39)27(22)15-21)16-23(1
    7-34-29)24-18-36-37(20-24
    )26-10-13-32-14-11-26/h1-
    4,6-8,12,15-18,20,26,32H,
    5,9-11,13-14,19H2,(H,35,3
    8);
    PCKOOTOQVCFRHS-UHFFFAOYSA-N    		 O=C(CCc1ccc2C=Cc3ncc(cc3C(=O)c2c1)c4cnn(
    c4)C5CCNCC5)NCc6ccccn6; O=C(NCc1ncccc1)C
    Cc5cc6C(=O)c4cc(c2cn(nc2)C3CCNCC3)cnc4C=
    Cc6cc5; c1ccnc(c1)CNC(=O)CCc2ccc3c(c2)C(
    =O)c4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6    		 3-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)propanamide
    33170
    Q6X
    CHEMBL308007
    ZINC000013822447    		 2 C10 H10 F N O3 InChI=1S/C10H10FNO3/c1-12
    (6-9(13)14)10(15)7-2-4-8(
    11)5-3-7/h2-5H,6H2,1H3,(H
    ,13,14);
    YSKWGOCVDOEFKF-UHFFFAOYSA-N    		 CN(CC(=O)O)C(=O)c1ccc(cc1)F; CN(CC(O)=O)
    C(=O)c1ccc(F)cc1; O=C(c1ccc(F)cc1)N(C)CC
    (=O)O    		 N-(4-fluorobenzoyl)-N-methylglycine
    33171
    Q6Y
    CHEMBL5187263
    ZINC000584905655    		 6 C26 H33 N7 O2 InChI=1S/C26H33N7O2/c1-17
    -14-31(10-11-33(17)26(35)
    20-6-4-5-7-20)15-22-18(2)
    23(16-32-9-8-27-24(22)32)
    30-25(34)21-12-28-19(3)29
    -13-21/h8-9,12-13,16-17,2
    0H,4-7,10-11,14-15H2,1-3H
    3,(H,30,34)/t17-/m0/s1;
    GMRCLEMCHGYDSY-KRWDZBQOSA-N    		 Cc1c(cn2ccnc2c1CN3CCN(C(C3)C)C(=O)C4CCCC
    4)NC(=O)c5cnc(nc5)C; Cc1c(cn2ccnc2c1CN3C
    CN([C@H](C3)C)C(=O)C4CCCC4)NC(=O)c5cnc(n
    c5)C; C[CH]1CN(CCN1C(=O)C2CCCC2)Cc3c(C)c
    (NC(=O)c4cnc(C)nc4)cn5ccnc35; C[C@H]1CN(
    CCN1C(=O)C2CCCC2)Cc3c(C)c(NC(=O)c4cnc(C)
    nc4)cn5ccnc35    		 ~{N}-[8-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-7-methyl-imidazo[1,2-a]pyridin-6-yl]-2-methyl-pyrimidine-5-carboxamide
    33172
    Q6Z    		 0 C7 H14 O2 InChI=1S/C7H14O2/c1-5-3-2
    -4-6(8)7(5)9/h5-9H,2-4H2,
    1H3/t5-,6+,7+/m0/s1;
    VFRVYGUCOZPHEQ-RRKCRQDMSA-N    		 C[C@H]1CCC[C@@H](O)[C@@H]1O; OC1C(C)CCCC
    1O; CC1CCCC(C1O)O; C[C@H]1CCC[C@H]([C@@H
    ]1O)O; C[CH]1CCC[CH](O)[CH]1O    		 (1R,2R,3S)-3-methylcyclohexane-1,2-diol
    33173
    Q70    		 1 C26 H26 F6 N4 O3 InChI=1S/C26H26F6N4O3/c1-
    36-19-10-6-5-9-18(19)20(1
    5-7-3-2-4-8-15)34-22(24(3
    6)39)35-23(38)17(12-14-26
    (30,31)32)16(21(33)37)11-
    13-25(27,28)29/h2-10,16-1
    7,22H,11-14H2,1H3,(H2,33,
    37)(H,35,38)/t16-,17+,22+
    /m0/s1;
    AYOUDDAETNMCBW-GSHUGGBRSA-N    		 CN1c2ccccc2C(=NC(C1=O)NC(=O)C(CCC(F)(F)F
    )C(CCC(F)(F)F)C(=O)N)c3ccccc3; CN1C(=O)[
    CH](NC(=O)[CH](CCC(F)(F)F)[CH](CCC(F)(F)
    F)C(N)=O)N=C(c2ccccc2)c3ccccc13; CN1c2cc
    ccc2C(=N[C@@H](C1=O)NC(=O)[C@H](CCC(F)(F
    )F)[C@H](CCC(F)(F)F)C(=O)N)c3ccccc3; CN1
    C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H]
    (CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c3ccccc1
    3    		 (2S,3R)-N'-[(3S)-1-methyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis[3,3,3-tris(fluoranyl)propyl]butanediamide
    33174
    Q71
    CHEMBL4571323
    ZINC000038236008    		 2 C7 H5 F N2 O3 S InChI=1S/C7H5FN2O3S/c8-4-
    1-2-5-6(3-4)14(12,13)10-7
    (11)9-5/h1-3H,(H2,9,10,11
    );
    ITUAGWGFDMMEMY-UHFFFAOYSA-N    		 Fc1ccc2NC(=O)N[S](=O)(=O)c2c1; c1cc2c(cc
    1F)S(=O)(=O)NC(=O)N2; c1(F)cc2c(cc1)NC(N
    S2(=O)=O)=O    		 7-fluoro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
    33175
    Q72    		 0 C36 H54 N8 O4 S InChI=1/C36H54N8O4S/c1-22
    (2)28-20-29(23(3)4)32(30(
    21-28)24(5)6)49(47,48)41-
    31(19-25-8-7-9-27(18-25)3
    3(37)38)35(46)43-16-14-42
    (15-17-43)34(45)26-10-12-
    44(13-11-26)36(39)40/h7-9
    ,18,20-24,26,31,41H,10-17
    ,19H2,1-6H3,(H3,37,38)(H3
    ,39,40)/t31-/m0/s1/f/h37,
    39H,38,40H2/b37-33+,39-36
    -;
    KSEVHDWJTMMENT-VQAHMYHPDF    		 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)[S](=O)(=O)
    N[C@@H](Cc2cccc(c2)C(N)=N)C(=O)N3CCN(CC3
    )C(=O)C4CCN(CC4)C(N)=N; CC(C)c1cc(C(C)C)
    c(c(c1)C(C)C)[S](=O)(=O)N[CH](Cc2cccc(c2
    )C(N)=N)C(=O)N3CCN(CC3)C(=O)C4CCN(CC4)C(
    N)=N; [H]/N=C(\c1cccc(c1)C[C@@H](C(=O)N2
    CCN(CC2)C(=O)C3CCN(CC3)/C(=N\[H])/N)NS(=
    O)(=O)c4c(cc(cc4C(C)C)C(C)C)C(C)C)/N; O=
    C(N2CCN(C(=O)C1CCN(C(=[N@H])N)CC1)CC2)C(
    NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)Cc
    4cc(C(=[N@H])N)ccc4; [H]N=C(c1cccc(c1)CC
    (C(=O)N2CCN(CC2)C(=O)C3CCN(CC3)C(=N[H])N
    )NS(=O)(=O)c4c(cc(cc4C(C)C)C(C)C)C(C)C)N    		 (S)-4-(4-(3-(3-CARBAMIMIDOYLPHENYL)-2-(2,4,6-TRIISOPROPYLPHENYLSULFONAMIDO)PROPANOYL)PIPERAZINE-1-CARBONYL)PIPERIDINE-1-CARBOXIMIDAMIDE
    33176
    Q73    		 1 C28 H46 N2 O5 InChI=1S/C28H46N2O5/c1-6-
    8-26-21(5)25(32)17-27(35-
    26)24(30)10-7-9-18(2)13-2
    0(4)14-19(3)11-12-23(31)1
    5-22(29)16-28(33)34/h6-12
    ,14,20-27,31-32H,13,15-17
    ,29-30H2,1-5H3,(H,33,34)/
    b8-6+,10-7+,12-11+,18-9+,
    19-14-/t20-,21+,22+,23+,2
    4+,25-,26+,27+/m1/s1;
    ZMTRMZNTBHTQBT-XQYVQVJZSA-N    		 C/C=C/[C@H]1[C@H]([C@@H](C[C@H](O1)[C@H]
    (/C=C/C=C(\C)/C[C@@H](C)/C=C(/C)\C=C\[C@
    @H](C[C@@H](CC(=O)O)N)O)N)O)C; C/C=C/[C@
    @H]1O[C@@H](C[C@@H](O)[C@@H]1C)[C@@H](N)
    \C=C\C=C(C)\C[C@@H](C)\C=C(C)/C=C/[C@H](
    O)C[C@H](N)CC(O)=O; CC=CC1C(C(CC(O1)C(C=
    CC=C(C)CC(C)C=C(C)C=CC(CC(CC(=O)O)N)O)N)
    O)C; CC=C[CH]1O[CH](C[CH](O)[CH]1C)[CH](
    N)C=CC=C(C)C[CH](C)C=C(C)C=C[CH](O)C[CH]
    (N)CC(O)=O    		 (3~{S},5~{R},6~{E},8~{Z},10~{R},12~{E},14~{E},16~{S})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{S},4~{R},5~{S},6~{S})-5-methyl-4-oxidanyl-6-[(~{E})-prop-1-enyl]oxan-2-yl]-5-oxidanyl-hexadeca-6,8,12,14-tetraenoic acid
    33177
    Q74
    CHEMBL1235556
    DB08449
    ZINC000034322977    		 1 C17 H10 F3 N3 O2 S InChI=1S/C17H10F3N3O2S/c1
    8-10-5-11(19)16-15(14(10)
    20)22-12(26-16)4-8-6-23(7
    -13(24)25)17-9(8)2-1-3-21
    -17/h1-3,5-6H,4,7H2,(H,24
    ,25);
    IEVFQDJUDLCOQY-UHFFFAOYSA-N    		 c1cc2c(cn(c2nc1)CC(=O)O)Cc3nc4c(c(cc(c4s
    3)F)F)F; OC(=O)Cn1cc(Cc2sc3c(F)cc(F)c(F)
    c3n2)c4cccnc14; O=C(O)Cn2c1ncccc1c(c2)Cc
    3nc4c(F)c(F)cc(F)c4s3    		 2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetic acid
    33178
    Q75
    ZINC000044284709    		 0 C6 H8 N2 O2 S InChI=1S/C6H8N2O2S/c7-5(6
    (9)10)1-4-2-8-3-11-4/h2-3
    ,5H,1,7H2,(H,9,10)/t5-/m0
    /s1;
    XEGDVXZYFYKJJR-YFKPBYRVSA-N    		 N[CH](Cc1scnc1)C(O)=O; c1c(scn1)C[C@@H](
    C(=O)O)N; N[C@@H](Cc1scnc1)C(O)=O; c1c(s
    cn1)CC(C(=O)O)N    		 3-(1,3-Thiazol-5-yl)-L-alanine;
    (2S)-2-azanyl-3-(1,3-thiazol-5-yl)propanoic acid;
    (S)-2-Amino-3-(thiazol-5-yl)propanoic acid
    33179
    Q76    		 1 C7 H9 F3 N4 O InChI=1S/C7H9F3N4O/c1-3(1
    1)6(15)12-5-2-4(13-14-5)7
    (8,9)10/h2-3H,11H2,1H3,(H
    2,12,13,14,15);
    OAGUFEGPGQTLPR-UHFFFAOYSA-N    		 FC(F)(F)c1cc(NC(=O)C(C)N)[NH]n1; CC(C(=O
    )Nc1cc(n[nH]1)C(F)(F)F)N; C[C@H](N)C(=O)
    Nc1[nH]nc(c1)C(F)(F)F; C[CH](N)C(=O)Nc1[
    nH]nc(c1)C(F)(F)F; C[C@@H](C(=O)Nc1cc(n[
    nH]1)C(F)(F)F)N    		 N-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-L-alaninamide
    33180
    Q77
    CHEMBL4587101    		 5 C9 H10 N2 O3 S InChI=1S/C9H10N2O3S/c1-5-
    3-6(2)8-7(4-5)15(13,14)11
    -9(12)10-8/h3-4H,1-2H3,(H
    2,10,11,12);
    OLDBDPLNTRFOOO-UHFFFAOYSA-N    		 Cc1cc(c2c(c1)S(=O)(=O)NC(=O)N2)C; Cc1cc(
    C)c2NC(=O)N[S](=O)(=O)c2c1; Cc1cc2c(c(C)
    c1)NC(NS2(=O)=O)=O    		 5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
    33181
    Q78
    ZINC000000334439    		 0 C7 H9 N O2 S InChI=1S/C7H9NO2S/c8-6(7(
    9)10)3-5-1-2-11-4-5/h1-2,
    4,6H,3,8H2,(H,9,10)/t6-/m
    0/s1;
    VOIZSAUUYAGTMS-LURJTMIESA-N    		 N[C@@H](Cc1cscc1)C(O)=O; c1cscc1CC(C(=O)
    O)N; c1cscc1C[C@@H](C(=O)O)N; N[CH](Cc1c
    scc1)C(O)=O    		 L-3-Thienylalanine;
    (2S)-2-azanyl-3-thiophen-3-yl-propanoic acid;
    3-(3-Thienyl)-l-alanine
    33182
    Q7A
    CHEMBL4550437    		 4 C7 H5 Cl N2 O3 S InChI=1S/C7H5ClN2O3S/c8-4
    -2-1-3-5-6(4)9-7(11)10-14
    (5,12)13/h1-3H,(H2,9,10,1
    1);
    LHWAXFMPTHUVQY-UHFFFAOYSA-N    		 O=C2NS(=O)(=O)c1c(c(ccc1)Cl)N2; Clc1cccc
    2c1NC(=O)N[S]2(=O)=O; c1cc2c(c(c1)Cl)NC(
    =O)NS2(=O)=O    		 5-chloro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
    33183
    Q7B
    CHEMBL3787115
    ZINC000653735517    		 2 C18 H18 O2 InChI=1S/C18H18O2/c1-13-7
    -9-14(10-8-13)11-18(17(19
    )20)12-16(18)15-5-3-2-4-6
    -15/h2-10,16H,11-12H2,1H3
    ,(H,19,20)/t16-,18+/m0/s1;
    AKNVQFLVLPRHIR-FUHWJXTLSA-N    		 Cc1ccc(cc1)CC2(CC2c3ccccc3)C(=O)O; Cc1cc
    c(cc1)C[C@]2(C[C@H]2c3ccccc3)C(=O)O; Cc1
    ccc(C[C]2(C[CH]2c3ccccc3)C(O)=O)cc1; Cc1
    ccc(C[C@]2(C[C@H]2c3ccccc3)C(O)=O)cc1    		 (1~{S},2~{S})-1-[(4-methylphenyl)methyl]-2-phenyl-cyclopropane-1-carboxylic acid
    33184
    Q7C    		 1 C9 H16 N2 O4 S InChI=1S/C9H16N2O4S/c1-7(
    12)11(4-2-9(10)13)8-3-5-1
    6(14,15)6-8/h8H,2-6H2,1H3
    ,(H2,10,13)/t8-/m0/s1;
    UAJGNWGHSFBXPE-QMMMGPOBSA-N    		 CC(=O)N(CCC(N)=O)[CH]1CC[S](=O)(=O)C1; C
    C(=O)N(CCC(N)=O)[C@H]1CC[S](=O)(=O)C1; C
    C(=O)N(CCC(=O)N)C1CCS(=O)(=O)C1; CC(=O)N
    (CCC(=O)N)[C@H]1CCS(=O)(=O)C1; O=S1(=O)C
    CC(C1)N(CCC(N)=O)C(C)=O    		 N~3~-acetyl-N~3~-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-beta-alaninamide
    33185
    Q7E    		 1 C7 H12 N2 O InChI=1S/C7H12N2O/c1-7(10
    )3-6-9-5-2-4-8-9/h2,4-5,7
    ,10H,3,6H2,1H3;
    JKIATZCBNIISLE-UHFFFAOYSA-N    		 C[C@H](CCn1cccn1)O; OC(C)CCn1cccn1; CC(C
    Cn1cccn1)O; C[CH](O)CCn1cccn1; C[C@@H](O
    )CCn1cccn1    		 (2R)-4-(1H-pyrazol-1-yl)butan-2-ol
    33186
    Q7F
    ZINC000012534082    		 2 C17 H20 N6 S InChI=1S/C17H20N6S/c1-12-
    8-9-24-14(12)10-23(2)11-1
    5-20-16(18)22-17(21-15)19
    -13-6-4-3-5-7-13/h3-9H,10
    -11H2,1-2H3,(H3,18,19,20,
    21,22);
    PJORKXLDJATLJK-UHFFFAOYSA-N    		 Cc1ccsc1CN(C)Cc2nc(nc(n2)Nc3ccccc3)N; CN
    (Cc1sccc1C)Cc2nc(N)nc(Nc3ccccc3)n2    		 6-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-~{N}4-phenyl-1,3,5-triazine-2,4-diamine
    33187
    Q7G    		 61 C56 H92 O25 InChI=1S/C56H92O25/c1-24-
    7-13-56(74-21-24)25(2)37-
    32(81-56)16-31-29-6-5-27-
    15-28(8-11-54(27,3)30(29)
    9-12-55(31,37)4)71-14-10-
    26(22-72-50-46(69)42(65)4
    8(35(19-59)77-50)79-52-44
    (67)40(63)38(61)33(17-57)
    75-52)23-73-51-47(70)43(6
    6)49(36(20-60)78-51)80-53
    -45(68)41(64)39(62)34(18-
    58)76-53/h5,24-26,28-53,5
    7-70H,6-23H2,1-4H3/t24-,2
    5+,28+,29-,30+,31+,32+,33
    -,34-,35-,36-,37+,38-,39-
    ,40+,41+,42-,43-,44-,45-,
    46-,47-,48-,49-,50+,51+,5
    2-,53-,54+,55+,56-/m1/s1;
    LKBFXDNKNZXHHW-NXLTVWPKSA-N    		 C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H
    ]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)
    [C@H]3[C@@H]2C)OCC[C@@H](CO[C@H]7O[C@H](
    CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H
    ](O)[C@H]8O)[C@H](O)[C@H]7O)CO[C@H]9O[C@
    H](CO)[C@@H](O[C@H]%10O[C@H](CO)[C@@H](O
    )[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O; C[C@
    @H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@
    H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C
    @@H](C6)OCCC(CO[C@@H]7[C@@H]([C@H]([C@@H
    ]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@@H
    ]([C@H](O8)CO)O)O)O)O)O)CO[C@@H]9[C@@H](
    [C@H]([C@@H]([C@H](O9)CO)O[C@@H]2[C@@H](
    [C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C
    )OC1; CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6
    C5(CCC(C6)OCCC(COC7C(C(C(C(O7)CO)OC8C(C(
    C(C(O8)CO)O)O)O)O)O)COC9C(C(C(C(O9)CO)OC
    2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1; C6=1
    C(C5C(CC=1)C4CC3C(C(C2(CCC(CO2)C)O3)C)C4
    (C)CC5)(CCC(C6)OCCC(COC7C(O)C(O)C(C(O7)C
    O)OC8C(C(O)C(C(O8)CO)O)O)COC9OC(C(C(C9O)
    O)OC%10C(C(C(O)C(CO)O%10)O)O)CO)C; C[CH]
    1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C[CH](
    CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C)OCC[C
    H](CO[CH]7O[CH](CO)[CH](O[CH]8O[CH](CO)[
    CH](O)[CH](O)[CH]8O)[CH](O)[CH]7O)CO[CH]
    9O[CH](CO)[CH](O[CH]%10O[CH](CO)[CH](O)[
    CH](O)[CH]%10O)[CH](O)[CH]9O    		 2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside
    33188
    Q7H    		 1 C25 H30 N6 O4 InChI=1S/C25H30N6O4/c1-30
    -8-3-9-31(2)22(32)15-34-2
    1-12-18(4-5-20(21)35-19-6
    -10-33-11-7-19)29-25-23-1
    7(14-30)13-26-24(23)27-16
    -28-25/h4-6,10,12-13,16,1
    9H,3,7-9,11,14-15H2,1-2H3
    ,(H2,26,27,28,29)/t19-/m1
    /s1;
    HPBBITAJZLZSRK-LJQANCHMSA-N    		 CN1CCCN(C(=O)COc2cc(ccc2OC3CCOC=C3)Nc4c5
    c(c[nH]c5ncn4)C1)C; CN1CCCN(C)C(=O)COc2c
    c(Nc3ncnc4[nH]cc(C1)c34)ccc2O[CH]5CCOC=C
    5; CN1CCCN(C(=O)COc2cc(ccc2O[C@H]3CCOC=C
    3)Nc4c5c(c[nH]c5ncn4)C1)C; CN1CCCN(C)C(=
    O)COc2cc(Nc3ncnc4[nH]cc(C1)c34)ccc2O[C@H
    ]5CCOC=C5    		 11,15-Dimethyl-6-(oxan-4-yloxy)-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
    33189
    Q7J    		 4 C12 H18 N4 O6 InChI=1S/C12H18N4O6/c1-6(
    18)4-13-9-10(15-12(22)16-
    11(9)21)14-5-8(20)7(19)2-
    3-17/h4,7-8,17,19-20H,2-3
    ,5H2,1H3,(H3,14,15,16,21,
    22)/b13-4+/t7-,8+/m1/s1;
    LFFDRPXUQKVYPE-ZGBHKRMMSA-N    		 C=1(NC(=O)NC(C=1N=[C@H]C(C)=O)=O)NCC(O)C
    (CCO)O; CC(=O)C=NC1=C(NC(=O)NC1=O)NCC(C(
    CCO)O)O; CC(=O)C=NC1=C(NC[CH](O)[CH](O)C
    CO)NC(=O)NC1=O; CC(=O)/C=N/C1=C(NC(=O)NC
    1=O)NC[C@@H]([C@@H](CCO)O)O; CC(=O)C=NC1
    =C(NC[C@H](O)[C@H](O)CCO)NC(=O)NC1=O    		 1,4-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol
    33190
    Q7K    		 1 C25 H32 N6 O4 InChI=1S/C25H32N6O4/c1-30
    -8-3-9-31(2)22(32)15-34-2
    1-12-18(4-5-20(21)35-19-6
    -10-33-11-7-19)29-25-23-1
    7(14-30)13-26-24(23)27-16
    -28-25/h4-5,12-13,16,19H,
    3,6-11,14-15H2,1-2H3,(H2,
    26,27,28,29);
    QMBXNOSHZHHYKG-UHFFFAOYSA-N    		 CN1CCCN(C)C(=O)COc2cc(Nc3ncnc4[nH]cc(C1)
    c34)ccc2OC5CCOCC5; CN1CCCN(C(=O)COc2cc(c
    cc2OC3CCOCC3)Nc4c5c(c[nH]c5ncn4)C1)C    		 11,15-dimethyl-6-(oxan-4-yloxy)-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
    33191
    Q7L
    ZINC000001390251    		 10 C10 H8 N2 O2 InChI=1S/C10H8N2O2/c1-2-9
    -10(14-6-13-9)5-7(1)8-3-4
    -11-12-8/h1-5H,6H2,(H,11,
    12);
    LOPAFWMOCZGHFX-UHFFFAOYSA-N    		 c1cc(cc2OCOc12)c1cc[NH]n1; c1cc2c(cc1c3c
    c[nH]n3)OCO2; C1Oc2ccc(cc2O1)c3cc[nH]n3    		 (3P)-3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazole
    33192
    Q7M
    CHEMBL3321822
    ZINC000098209331    		 1 C25 H18 F3 N7 O2 InChI=1S/C25H18F3N7O2/c26
    -25(27,28)13-4-3-5-15(12-
    13)32-24(37)31-14-8-10-16
    (11-9-14)35-21(29)19(22(3
    0)36)20-23(35)34-18-7-2-1
    -6-17(18)33-20/h1-12H,29H
    2,(H2,30,36)(H2,31,32,37);
    RQXYLZHJULSWPX-UHFFFAOYSA-N    		 FC(F)(F)c1cc(ccc1)NC(=O)Nc2ccc(cc2)n4c(c
    (c3nc5ccccc5nc34)C(=O)N)N; NC(=O)c1c(N)n
    (c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)c4n
    c5ccccc5nc14; c1ccc2c(c1)nc3c(c(n(c3n2)c
    4ccc(cc4)NC(=O)Nc5cccc(c5)C(F)(F)F)N)C(=
    O)N    		 2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
    33193
    Q7N    		 4 C15 H15 N O2 Se InChI=1S/C15H15NO2Se/c1-1
    8-12-6-4-5-11(9-12)10-16-
    15(17)13-7-2-3-8-14(13)19
    /h2-9,19H,10H2,1H3,(H,16,
    17);
    UAPICSBUEQCMKS-UHFFFAOYSA-N    		 COc1cccc(c1)CNC(=O)c2ccccc2[SeH]; COc1cc
    cc(CNC(=O)c2ccccc2[SeH])c1    		 ~{N}-[(3-methoxyphenyl)methyl]-2-selanyl-benzamide
    33194
    Q7O    		 0 C12 H19 N3 O5 S InChI=1S/C12H19N3O5S/c1-6
    (16)9(11(17)18)7-4-8(10(1
    5-7)12(19)20)21-3-2-14-5-
    13/h5-9,16H,2-4H2,1H3,(H2
    ,13,14)(H,17,18)(H,19,20)
    /t6-,7-,8-,9-/m1/s1;
    GGEWNUMDSNUHAH-FNCVBFRFSA-N    		 C[C@@H](O)[C@H]([C@H]1C[C@@H](SCCNC=N)C(
    =N1)C(O)=O)C(O)=O; CC(C(C1CC(C(=N1)C(=O)
    O)SCCNC=N)C(=O)O)O; [H]/N=C/NCCS[C@@H]1C
    [C@@H](N=C1C(=O)O)[C@@H]([C@@H](C)O)C(=O
    )O; C[CH](O)[CH]([CH]1C[CH](SCCNC=N)C(=N
    1)C(O)=O)C(O)=O    		 (2R,4R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid;
    Hydrolyzed Imipenem
    33195
    Q7P    		 2 C11 H16 N4 O4 InChI=1S/C11H16N4O4/c1-7(
    17)6-13-8-9(12-4-2-3-5-16
    )14-11(19)15-10(8)18/h6,1
    6H,2-5H2,1H3,(H3,12,14,15
    ,18,19)/b13-6+;
    OCPAQIZKGXRILZ-AWNIVKPZSA-N    		 CC(=O)C=NC1=C(NCCCCO)NC(=O)NC1=O; CC(=O)
    C=NC1=C(NC(=O)NC1=O)NCCCCO; CC(=O)/C=N/C
    1=C(NC(=O)NC1=O)NCCCCO; C1(NC(=O)C(/N=C/
    C(C)=O)=C(NCCCCO)N1)=O    		 6-[(4-hydroxybutyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione
    33196
    Q7Q    		 2 C22 H28 N6 O4 InChI=1S/C22H28N6O4/c1-28
    -7-3-6-23-11-15-12-24-21-
    20(15)22(26-14-25-21)27-1
    6-4-5-17(31-9-8-30-2)18(1
    0-16)32-13-19(28)29/h4-5,
    10,12,14,23H,3,6-9,11,13H
    2,1-2H3,(H2,24,25,26,27);
    MPVLMOBPNHBSRH-UHFFFAOYSA-N    		 CN1CCCNCc2c[nH]c3c2c(ncn3)Nc4ccc(c(c4)OC
    C1=O)OCCOC; COCCOc1ccc2Nc3ncnc4[nH]cc(CN
    CCCN(C)C(=O)COc1c2)c34    		 6-(2-methoxyethoxy)-11-methyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
    33197
    Q7R
    CHEMBL1388833
    ZINC000019823301    		 1 C19 H22 N2 O InChI=1S/C19H22N2O/c1-16(
    22)20-12-14-21(15-13-20)1
    9(17-8-4-2-5-9-17)18-10-6
    -3-7-11-18/h2-11,19H,12-1
    5H2,1H3;
    XFKXNYYYOGBBGS-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)C(c2ccccc2)c3ccccc3; CC(
    =O)N1CCN(CC1)C(c1ccccc1)c1ccccc1    		 1-[4-(diphenylmethyl)piperazin-1-yl]ethan-1-one
    33198
    Q7S    		 2 C10 H14 N4 O4 InChI=1S/C10H14N4O4/c1-6(
    16)5-12-7-8(11-3-2-4-15)1
    3-10(18)14-9(7)17/h5,15H,
    2-4H2,1H3,(H3,11,13,14,17
    ,18)/b12-5+;
    RCQDRIITDZKOID-LFYBBSHMSA-N    		 CC(=O)C=NC1=C(NC(=O)NC1=O)NCCCO; CC(=O)/
    C=N/C1=C(NC(=O)NC1=O)NCCCO; CC(=O)C=NC1=
    C(NCCCO)NC(=O)NC1=O; C(=O)([C@H]=NC=1C(=
    O)NC(NC=1NCCCO)=O)C    		 6-[(3-hydroxypropyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione
    33199
    Q7T    		 2 C14 H13 N O Se InChI=1S/C14H13NOSe/c16-1
    4(12-8-4-5-9-13(12)17)15-
    10-11-6-2-1-3-7-11/h1-9,1
    7H,10H2,(H,15,16);
    RSKAHKHYVHVHKD-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)c2ccccc2[SeH]; [SeH]c1c
    cccc1C(=O)NCc2ccccc2    		 ~{N}-(phenylmethyl)-2-selanyl-benzamide
    33200
    Q7U
    CHEMBL3988806
    ZINC000027923853    		 4 C15 H13 Cl N4 O InChI=1S/C15H13ClN4O/c1-2
    0-13-9-5-4-8-12(13)17-14(
    20)19-15(21)18-11-7-3-2-6
    -10(11)16/h2-9H,1H3,(H2,1
    7,18,19,21);
    NOFMBQDHIIQTMR-UHFFFAOYSA-N    		 Cn1c(NC(=O)Nc2ccccc2Cl)nc3ccccc13; Cn1c2
    ccccc2nc1NC(=O)Nc3ccccc3Cl; Clc1ccccc1NC
    (=O)Nc3nc2ccccc2n3C    		 1-(2-chlorophenyl)-3-(1-methylbenzimidazol-2-yl)urea
    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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