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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
    34201
    QBO
    CHEMBL5279391    		 2 C24 H38 N4 O3 InChI=1S/C24H38N4O3/c1-14
    (4-9-22(30)31)18-7-8-19-1
    7-6-5-15-12-16(29)10-11-2
    3(15,2)20(17)13-21-25-26-
    27-28(21)24(18,19)3/h14-2
    0,29H,4-13H2,1-3H3,(H,30,
    31)/t14-,15-,16-,17+,18-,
    19+,20+,23+,24-/m1/s1;
    MIQKAEOABWRKCI-VPUMZWJWSA-N    		 C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C
    [CH](O)CC[C]4(C)[CH]3Cc5nnnn5[C]12C; CC(
    CCC(=O)O)C1CCC2C1(n3c(nnn3)CC4C2CCC5C4(C
    CC(C5)O)C)C; C[C@H](CCC(O)=O)[C@H]1CC[C@
    H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C
    @H]3Cc5nnnn5[C@]12C; C[C@H](CCC(=O)O)[C@
    H]1CC[C@@H]2[C@@]1(n3c(nnn3)C[C@H]4[C@H]
    2CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C    		 (4~{R})-4-[(1~{R},2~{S},5~{R},6~{R},13~{S},14~{S},17~{R},19~{R})-6,14-dimethyl-17-oxidanyl-7,8,9,10-tetrazapentacyclo[11.8.0.0^{2,6}.0^{7,11}.0^{14,19}]henicosa-8,10-dien-5-yl]pentanoic acid
    34202
    QBP
    ZINC000000105883    		 1 C8 H5 F3 N4 InChI=1S/C8H5F3N4/c9-8(10
    ,11)6-3-1-5(2-4-6)7-12-14
    -15-13-7/h1-4H,(H,12,13,1
    4,15);
    CCVCHQBLMDMSNN-UHFFFAOYSA-N    		 c1cc(ccc1c2[nH]nnn2)C(F)(F)F; FC(F)(F)c1
    ccc(cc1)c2[nH]nnn2; C(F)(F)(c2ccc(c1nnnn
    1)cc2)F    		 5-[4-(trifluoromethyl)phenyl]-1H-tetrazole
    34203
    QBQ
    CHEMBL4553467    		 122 C11 H17 N4 O14 P3 InChI=1S/C11H17N4O14P3/c1
    2-11-13-8-4(9(18)14-11)1-
    2-15(8)10-7(17)6(16)5(27-
    10)3-26-31(22,23)29-32(24
    ,25)28-30(19,20)21/h1-2,5
    -7,10,16-17H,3H2,(H,22,23
    )(H,24,25)(H2,19,20,21)(H
    3,12,13,14,18)/t5-,6-,7-,
    10-/m1/s1;
    NOXMCJDDSWCSIE-DAGMQNCNSA-N    		 c1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@
    H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)
    O)O)O; NC1=Nc2n(ccc2C(=O)N1)[CH]3O[CH](C
    O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](
    O)[CH]3O; NC1=Nc2n(ccc2C(=O)N1)[C@@H]3O[
    C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O
    )[C@@H](O)[C@H]3O; c1cn(c2c1C(=O)NC(=N2)
    N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O
    )O)O)O    		 7-deaza-GTP;
    [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-4-oxidanylidene-3~{H}-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    34204
    QBR    		 2 C30 H30 F N3 O3 InChI=1S/C30H30FN3O3/c1-3
    0(2,3)23-11-13-25(14-12-2
    3)34(29(36)26-10-6-18-37-
    26)27(22-8-5-16-32-20-22)
    28(35)33-17-15-21-7-4-9-2
    4(31)19-21/h4-14,16,18-20
    ,27H,15,17H2,1-3H3,(H,33,
    35)/t27-/m1/s1;
    WPJAOHFPXGCVSV-HHHXNRCGSA-N    		 CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NCCc
    3cccc(c3)F)C(=O)c4ccco4; CC(C)(C)c1ccc(c
    c1)N([C@H](c2cccnc2)C(=O)NCCc3cccc(c3)F)
    C(=O)c4ccco4; CC(C)(C)c1ccc(cc1)N([C@@H]
    (C(=O)NCCc2cccc(F)c2)c3cccnc3)C(=O)c4occ
    c4; CC(C)(C)c1ccc(cc1)N([CH](C(=O)NCCc2c
    ccc(F)c2)c3cccnc3)C(=O)c4occc4; O=C(N(C(
    c1cccnc1)C(=O)NCCc1cccc(F)c1)c1ccc(cc1)C
    (C)(C)C)c1ccco1    		 N-(4-tert-butylphenyl)-N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]furan-2-carboxamide
    34205
    QBS
    ZINC000000257777    		 3 C10 H8 Cl N O InChI=1S/C10H8ClNO/c1-7(1
    3)10(6-12)8-2-4-9(11)5-3-
    8/h2-5,10H,1H3/t10-/m1/s1;
    IPBZEJZUAZXNOS-SNVBAGLBSA-N    		 CC(=O)[C@@H](C#N)c1ccc(Cl)cc1; CC(=O)C(C
    #N)c1ccc(cc1)Cl; CC(=O)[CH](C#N)c1ccc(Cl
    )cc1; CC(C(c1ccc(cc1)Cl)C#N)=O; CC(=O)[C
    @@H](C#N)c1ccc(cc1)Cl    		 (2R)-2-(4-chlorophenyl)-3-oxobutanenitrile
    34206
    QBT    		 9 C10 H17 N2 O8 P InChI=1S/C10H17N2O8P/c1-5
    -3-12(10(15)11-9(5)14)8-2
    -6(13)7(20-8)4-19-21(16,1
    7)18/h5-8,13H,2-4H2,1H3,(
    H,11,14,15)(H2,16,17,18)/
    t5-,6-,7+,8+/m0/s1;
    PGRQANKWVMVANW-RULNZFCNSA-N    		 C[C@H]1CN([C@H]2C[C@H](O)[C@@H](CO[P](O)
    (O)=O)O2)C(=O)NC1=O; CC1CN(C(=O)NC1=O)C2
    CC(C(O2)COP(=O)(O)O)O; C[C@H]1CN(C(=O)NC
    1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
    ; C[CH]1CN([CH]2C[CH](O)[CH](CO[P](O)(O)
    =O)O2)C(=O)NC1=O    		 [(2R,3S,5R)-3-HYDROXY-5-[(5S)-5-METHYL-2,4-DIOXO-1,3-DIAZINAN-1-YL]OXOLAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
    34207
    QBU    		 3 C21 H27 N5 O4 InChI=1S/C21H27N5O4/c27-1
    1-15-17(28)18(29)21(30-15
    )26-13-25-16-19(23-12-24-
    20(16)26)22-10-6-2-5-9-14
    -7-3-1-4-8-14/h1,3-4,7-8,
    12-13,15,17-18,21,27-29H,
    2,5-6,9-11H2,(H,22,23,24)
    /t15-,17-,18-,21-/m1/s1;
    OWDHJJGXMJRIBB-QTQZEZTPSA-N    		 c1ccc(cc1)CCCCCNc2c3c(ncn2)n(cn3)C4C(C(C
    (O4)CO)O)O; c1ccc(cc1)CCCCCNc2c3c(ncn2)n
    (cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
    ; OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3
    c(NCCCCCc4ccccc4)ncnc23; OC[CH]1O[CH]([C
    H](O)[CH]1O)n2cnc3c(NCCCCCc4ccccc4)ncnc2
    3; OCC1OC(n2cnc3c(NCCCCCc4ccccc4)ncnc32)
    C(O)C1O    		 N-(5-phenylpentyl)adenosine
    34208
    QBV
    ZINC000002504974    		 2 C9 H7 Br O3 InChI=1S/C9H7BrO3/c10-7-5
    -6(1-3-8(7)11)2-4-9(12)13
    /h1-5,11H,(H,12,13)/b4-2+;
    HOZXBZABAJSGDX-DUXPYHPUSA-N    		 OC(=O)/C=C/c1ccc(O)c(Br)c1; C([C@H]=Cc1c
    cc(c(c1)Br)O)(O)=O; c1cc(c(cc1/C=C/C(=O)
    O)Br)O; OC(=O)C=Cc1ccc(O)c(Br)c1; c1cc(c
    (cc1C=CC(=O)O)Br)O    		 (2E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid
    34209
    QBW
    ZINC000003635665    		 1 C15 H17 N O2 InChI=1S/C15H17NO2/c17-14
    -7-6-12(10-15(14)18)8-9-1
    6-11-13-4-2-1-3-5-13/h1-7
    ,10,16-18H,8-9,11H2;
    VFXBAOSXGMLCEF-UHFFFAOYSA-N    		 c1ccc(cc1)CNCCc2ccc(c(c2)O)O; Oc1ccc(CCN
    Cc2ccccc2)cc1O    		 4-[2-[(phenylmethyl)amino]ethyl]benzene-1,2-diol
    34210
    QBX
    ZINC000000346597    		 1 C16 H13 Cl O2 S2 InChI=1S/C16H13ClO2S2/c17
    -11-5-6-13-10(7-11)8-15(2
    0-9-16(18)19)12-3-1-2-4-1
    4(12)21-13/h1-7,15H,8-9H2
    ,(H,18,19)/t15-/m1/s1;
    KJHPPRXFYCSKDF-OAHLLOKOSA-N    		 c1ccc2c(c1)C(Cc3cc(ccc3S2)Cl)SCC(=O)O; c
    1ccc2c(c1)[C@@H](Cc3cc(ccc3S2)Cl)SCC(=O)
    O; OC(=O)CS[CH]1Cc2cc(Cl)ccc2Sc3ccccc13;
    OC(=O)CS[C@@H]1Cc2cc(Cl)ccc2Sc3ccccc13;
    O=C(O)CSC1Cc2cc(Cl)ccc2Sc2ccccc12    		 {[(10R)-2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl]sulfanyl}acetic acid
    34211
    QBY
    CHEMBL4161807
    ZINC000584905656    		 1 C23 H24 N2 O3 S InChI=1S/C23H24N2O3S/c1-2
    -29-22-19-14-18(28-16-17-
    6-4-3-5-7-17)8-9-21(19)24
    -15-20(22)23(26)25-10-12-
    27-13-11-25/h3-9,14-15H,2
    ,10-13,16H2,1H3;
    INDSTSRQMXNXSG-UHFFFAOYSA-N    		 CCSc1c(cnc2ccc(OCc3ccccc3)cc12)C(=O)N4CC
    OCC4; CCSc1c2cc(ccc2ncc1C(=O)N3CCOCC3)OC
    c4ccccc4    		 6-(BENZYLOXY)-4-(ETHYLSULFANYL)-3-[(MORPHOLIN-4-YL)
    34212
    QBZ    		 1 C10 H13 N4 O6 S InChI=1S/C10H13N4O6S/c1-1
    0(21(19)20,6-14-5-4-12-13
    -14)8(9(17)18)11-3-2-7(15
    )16/h3-5,8H,2,6H2,1H3,(H,
    15,16)(H,17,18)/q-1/b11-3
    +/t8-,10-/m0/s1;
    YNFLCWAICZLYCW-QWLAWDEZSA-N    		 C[C@](Cn1ccnn1)([C@H](C(=O)O)/N=C/CC(=O)
    O)[S-](=O)=O; C[C](Cn1ccnn1)([CH](N=CCC(
    O)=O)C(O)=O)[S-](=O)=O; CC(Cn1ccnn1)(C(C
    (=O)O)N=CCC(=O)O)[S-](=O)=O; C[C@](Cn1cc
    nn1)([C@@H](N=CCC(O)=O)C(O)=O)[S-](=O)=O    		 (2~{S},3~{S})-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-3-methyl-2-[(~{E})-3-oxidanylidenepropylideneamino]-4-(1,2,3-triaz ol-1-yl)butanoic acid;
    Tazobactam imine intermediate
    34213
    QC0
    CHEMBL2031238
    ZINC000084653653    		 1 C25 H25 N5 O3 InChI=1S/C25H25N5O3/c1-17
    -3-4-19(27-24(31)18-7-12-
    33-15-18)13-23(17)30-16-2
    6-22-6-5-20(14-21(22)25(3
    0)32)29-10-8-28(2)9-11-29
    /h3-7,12-16H,8-11H2,1-2H3
    ,(H,27,31);
    NJOPZZLYRDEEQE-UHFFFAOYSA-N    		 Cc1ccc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C
    )NC(=O)c5ccoc5; CN1CCN(CC1)c2ccc3N=CN(C(
    =O)c3c2)c4cc(NC(=O)c5cocc5)ccc4C; O=C(Nc
    4ccc(c(N3C=Nc2ccc(N1CCN(C)CC1)cc2C3=O)c4
    )C)c5ccoc5    		 N-[4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDENE-QUINAZOLIN-3-YL]PHENYL]FURAN-3-CARBOXAMIDE
    34214
    QC1    		 4 C13 H11 F N2 O2 InChI=1S/C13H11FN2O2/c14-
    10-3-1-9(2-4-10)7-16-12-8
    -15-6-5-11(12)13(17)18/h1
    -6,8,16H,7H2,(H,17,18);
    LEJXPLDUYCZSQX-UHFFFAOYSA-N    		 c1cc(ccc1CNc2cnccc2C(=O)O)F; Fc1ccc(cc1)
    CNc2c(C(O)=O)ccnc2; OC(=O)c1ccncc1NCc2cc
    c(F)cc2    		 3-{[(4-fluorophenyl)methyl]amino}pyridine-4-carboxylic acid
    34215
    QC2
    CHEMBL4228384    		 4 C15 H11 N3 O3 InChI=1S/C15H11N3O3/c19-1
    2-3-1-2-10(8-12)13-5-7-17
    -18(13)14-9-11(15(20)21)4
    -6-16-14/h1-9,19H,(H,20,2
    1);
    QVSDPEWGBYKEDU-UHFFFAOYSA-N    		 Oc1cccc(c1)c2ccnn2c3cc(ccn3)C(O)=O; c1cc
    (cc(c1)O)c2ccnn2c3cc(ccn3)C(=O)O; O=C(O)
    c1ccnc(c1)n2nccc2c3cc(O)ccc3    		 2-[5-(3-hydroxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid
    34216
    QC3    		 4 C19 H15 Cl N2 O InChI=1S/C19H15ClN2O/c20-
    15-6-3-5-13(10-15)17-8-9-
    22(19(17)23)18-12-21-11-1
    4-4-1-2-7-16(14)18/h1-7,1
    0-12,17H,8-9H2/t17-/m0/s1;
    RNKBROMGPBKNFK-KRWDZBQOSA-N    		 c1ccc2c(c1)cncc2N3CC[C@H](C3=O)c4cccc(c4
    )Cl; Clc1cccc(c1)[CH]2CCN(C2=O)c3cncc4cc
    ccc34; Clc1cccc(c1)[C@@H]2CCN(C2=O)c3cnc
    c4ccccc34; c1ccc2c(c1)cncc2N3CCC(C3=O)c4
    cccc(c4)Cl; Clc1cccc(c1)C1CCN(c2cncc3ccc
    cc23)C1=O    		 (3S)-3-(3-chlorophenyl)-1-(isoquinolin-4-yl)pyrrolidin-2-one
    34217
    QC4    		 0 C15 H14 F3 N3 O5 InChI=1S/C15H14F3N3O5/c1-
    5(22)12(19)14-20-8(15(26)
    21(14)4-9(23)24)3-6-2-7(1
    6)13(25)11(18)10(6)17/h2-
    3,5,12,22,25H,4,19H2,1H3,
    (H,23,24)/b8-3-/t5-,12+/m
    1/s1;
    SPNDQVGBAVKMMP-HNLMWGSMSA-N    		 C[CH](O)[CH](N)C1=NC(=Cc2cc(F)c(O)c(F)c2
    F)C(=O)N1CC(O)=O; NC(C(O)C)C1=N/C(C(N1CC
    (O)=O)=O)=C\c2cc(F)c(c(c2F)F)O; CC(C(C1=
    NC(=Cc2cc(c(c(c2F)F)O)F)C(=O)N1CC(=O)O)N
    )O; C[C@H]([C@@H](C1=N/C(=C\c2cc(c(c(c2F
    )F)O)F)/C(=O)N1CC(=O)O)N)O; C[C@@H](O)[C
    @H](N)C1=N\C(=C/c2cc(F)c(O)c(F)c2F)C(=O)
    N1CC(O)=O    		 {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
    PEPTIDE DERIVED CHROMOPHORE
    34218
    QC5
    ZINC000095921412    		 2 C17 H19 F N4 InChI=1S/C17H19FN4/c1-20(
    2)11-12-22-13-16(14-5-7-1
    5(18)8-6-14)17(19-22)21-9
    -3-4-10-21/h3-10,13H,11-1
    2H2,1-2H3;
    ZCQVHVWVDAEXBJ-UHFFFAOYSA-N    		 Fc3ccc(c1cn(nc1n2cccc2)CCN(C)C)cc3; CN(C
    )CCn1cc(c2ccc(F)cc2)c(n1)n3cccc3; CN(C)C
    Cn1cc(c(n1)n2cccc2)c3ccc(cc3)F    		 2-(4-(4-fluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazol-1-yl)-N,N-dimethylethanamine
    34219
    QC6
    ZINC000014951249    		 2 C10 H9 F N2 InChI=1S/C10H9FN2/c1-6-5-
    9(12)7-3-2-4-8(11)10(7)13
    -6/h2-5H,1H3,(H2,12,13);
    RHZQTGHNSDPKJV-UHFFFAOYSA-N    		 Cc1cc(N)c2cccc(F)c2n1; Cc1cc(c2cccc(c2n1
    )F)N; Fc1cccc2c(N)cc(C)nc12    		 8-fluoro-2-methylquinolin-4-amine
    34220
    QC7    		 1 C25 H44 O3 InChI=1S/C25H44O3/c1-15(7
    -8-16(2)26)17(3)24(5)12-1
    0-21-23(18(24)4)22(28)14-
    19-13-20(27)9-11-25(19,21
    )6/h15,17-23,27-28H,7-14H
    2,1-6H3/t15-,17-,18+,19+,
    20-,21+,22-,23+,24-,25+/m
    1/s1;
    SZOBNGKCEOANMX-IBSCZREMSA-N    		 CC1C2C(CCC1(C)C(C)C(C)CCC(=O)C)C3(CCC(CC
    3CC2O)O)C; C[C@H](CCC(C)=O)[C@@H](C)[C@@
    ]1(C)CC[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@
    H](O)CC[C@]23C)[C@@H]1C; CC(C(C)CCC(C)=O
    )C3(C(C)C2C(CC1CC(CCC1(C)C2CC3)O)O)C; C[
    C@H]1[C@H]2[C@H](CC[C@]1(C)[C@H](C)[C@H]
    (C)CCC(=O)C)[C@]3(CC[C@H](C[C@H]3C[C@H]2
    O)O)C; C[CH](CCC(C)=O)[CH](C)[C]1(C)CC[C
    H]2[CH]([CH](O)C[CH]3C[CH](O)CC[C]23C)[C
    H]1C    		 (5R,6R)-6-[(1S,2R,4aS,4bS,7R,8aS,10R,10aS)-7,10-dihydroxy-1,2,4b-trimethyltetradecahydrophenanthren-2-yl]-5-methylheptan-2-one
    34221
    QC8
    CHEMBL4637208    		 1 C23 H23 F N2 O4 InChI=1S/C23H23FN2O4/c1-2
    5-23(28)15-8-13(22(27)26-
    20-16-10-29-11-17(16)20)7
    -14-19(12-5-3-2-4-6-12)18
    (9-24)30-21(14)15/h2-8,16
    -20H,9-11H2,1H3,(H,25,28)
    (H,26,27)/t16-,17+,18-,19
    +,20+/m1/s1;
    WZQLVEPIBAOOGF-RMMWZPCPSA-N    		 CNC(=O)c1cc(cc2[CH]([CH](CF)Oc12)c3ccccc
    3)C(=O)NC4[CH]5COC[CH]45; CNC(=O)c1cc(cc
    2[C@@H]([C@@H](CF)Oc12)c3ccccc3)C(=O)NC4
    [C@@H]5COC[C@H]45; CNC(=O)c1cc(cc2c1OC(C
    2c3ccccc3)CF)C(=O)NC4C5C4COC5; CNC(=O)c1
    cc(cc2c1O[C@@H]([C@H]2c3ccccc3)CF)C(=O)N
    C4[C@H]5[C@@H]4COC5    		 (2~{S},3~{S})-2-(fluoranylmethyl)-~{N}7-methyl-~{N}5-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
    34222
    QC9    		 19 C6 H14 O7 S InChI=1S/C6H14O7S/c7-2-1-
    4(8)6(10)5(9)3-14(11,12)1
    3/h4-10H,1-3H2,(H,11,12,1
    3)/t4-,5-,6-/m0/s1;
    CASIPAVAJJTHFL-ZLUOBGJFSA-N    		 OCC[C@H](O)[C@H](O)[C@@H](O)C[S](O)(=O)=
    O; OCC[CH](O)[CH](O)[CH](O)C[S](O)(=O)=O
    ; C(CO)C(C(C(CS(=O)(=O)O)O)O)O; C(CO)[C@
    @H]([C@@H]([C@H](CS(=O)(=O)O)O)O)O    		 (2~{R},3~{S},4~{S})-2,3,4,6-tetrakis(oxidanyl)hexane-1-sulfonic acid
    34223
    QCA    		 0 C15 H16 N4 O7 InChI=1S/C15H16N4O7/c1-7(
    20)13(16)14-17-9(15(24)18
    (14)6-12(22)23)4-8-2-3-11
    (21)10(5-8)19(25)26/h2-5,
    7,13,20-21H,6,16H2,1H3,(H
    ,22,23)/b9-4-/t7-,13+/m1/
    s1;
    LHLFOMIKJUVYFB-ADWIAXRPSA-N    		 C[CH](O)[CH](N)C1=NC(=Cc2ccc(O)c(c2)[N](
    =O)=O)C(=O)N1CC(O)=O; CC(C(C1=NC(=Cc2ccc
    (c(c2)N(=O)=O)O)C(=O)N1CC(=O)O)N)O; C[C@
    H]([C@@H](C1=N/C(=C\c2ccc(c(c2)N(=O)=O)O
    )/C(=O)N1CC(=O)O)N)O; C[C@@H](O)[C@H](N)
    C1=N\C(=C/c2ccc(O)c(c2)[N](=O)=O)C(=O)N1
    CC(O)=O; NC(C(O)C)C1=N/C(C(N1CC(O)=O)=O)
    =C\c2cc(N(=O)=O)c(cc2)O    		 {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
    PEPTIDE DERIVED CHROMOPHORE
    34224
    QCB    		 2 C16 H23 N6 O10 P InChI=1S/C16H23N6O10P/c1-
    6(23)9(16(27)28)21-8(24)3
    -33(29,30)31-2-7-11(25)12
    (26)15(32-7)22-5-20-10-13
    (17)18-4-19-14(10)22/h4-7
    ,9,11-12,15,23,25-26H,2-3
    H2,1H3,(H,21,24)(H,27,28)
    (H,29,30)(H2,17,18,19)/t6
    -,7-,9+,11-,12-,15-/m1/s1;
    DWVLLSYZUNNOOL-JOHRSRDASA-N    		 CC(C(C(=O)O)NC(=O)CP(=O)(O)OCC1C(C(C(O1)
    n2cnc3c2ncnc3N)O)O)O; C[CH](O)[CH](NC(=O
    )C[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n
    2cnc3c(N)ncnc23)C(O)=O; C[C@@H](O)[C@H](
    NC(=O)C[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)
    [C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O; C[C@H]
    ([C@@H](C(=O)O)NC(=O)CP(=O)(O)OC[C@@H]1[
    C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)
    O    		 (2~{S},3~{R})-2-[2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]ethanoylamino]-3-oxidanyl-butanoic acid
    34225
    QCC    		 2 C17 H16 Cl N3 O3 InChI=1S/C17H16ClN3O3/c1-
    10-2-3-19-9-14(10)20-15(2
    2)6-11-4-12(18)7-13(5-11)
    24-17-8-16(23)21-17/h2-5,
    7,9,17H,6,8H2,1H3,(H,20,2
    2)(H,21,23)/t17-/m0/s1;
    JCZDGTYSQGAPDN-KRWDZBQOSA-N    		 Cc1ccncc1NC(=O)Cc2cc(Cl)cc(O[CH]3CC(=O)N
    3)c2; Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC(=
    O)N2)c1; Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)O
    C3CC(=O)N3; Cc1ccncc1NC(=O)Cc2cc(cc(c2)C
    l)O[C@H]3CC(=O)N3; Cc1ccncc1NC(=O)Cc2cc(
    Cl)cc(O[C@H]3CC(=O)N3)c2    		 2-(3-chloro-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-N-(4-methylpyridin-3-yl)acetamide
    34226
    QCD    		 0 C16 H19 N3 O6 InChI=1S/C16H19N3O6/c1-8(
    20)14(17)15-18-10(16(24)1
    9(15)7-13(22)23)5-9-3-4-1
    1(21)12(6-9)25-2/h3-6,8,1
    4,20-21H,7,17H2,1-2H3,(H,
    22,23)/b10-5-/t8-,14+/m1/
    s1;
    GBSWTVBFPAABMW-ROYMEAFZSA-N    		 COc1cc(ccc1O)\C=C2/N=C([C@@H](N)[C@@H](C
    )O)N(CC(O)=O)C2=O; CC(C(C1=NC(=Cc2ccc(c(
    c2)OC)O)C(=O)N1CC(=O)O)N)O; C[C@H]([C@@H
    ](C1=N/C(=C\c2ccc(c(c2)OC)O)/C(=O)N1CC(=
    O)O)N)O; COc1cc(ccc1O)C=C2N=C([CH](N)[CH
    ](C)O)N(CC(O)=O)C2=O; NC(C(O)C)C1=N/C(C(
    N1CC(O)=O)=O)=C\c2cc(OC)c(cc2)O    		 {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl }acetic acid;
    PEPTIDE DERIVED CHROMOPHORE
    34227
    QCE    		 0 C13 H20 N3 O8 P InChI=1S/C13H20N3O8P/c1-7
    -4-15(13(20)16(12(7)19)5-
    10(18)14-2)11-3-8(17)9(24
    -11)6-23-25(21)22/h4,8-9,
    11,17,21-22H,3,5-6H2,1-2H
    3,(H,14,18)/t8-,9+,11+/m0
    /s1;
    IFRBNITUSZIOEY-IQJOONFLSA-N    		 CC1=CN(C(=O)N(C1=O)CC(=O)NC)C2CC(C(O2)CO
    P(O)O)O; CNC(=O)CN1C(=O)N(C=C(C)C1=O)[CH
    ]2C[CH](O)[CH](COP(O)O)O2; CNC(=O)CN1C(=
    O)N(C=C(C)C1=O)[C@H]2C[C@H](O)[C@@H](COP
    (O)O)O2; CC1=CN(C(=O)N(C1=O)CC(=O)NC)[C@
    H]2C[C@@H]([C@H](O2)COP(O)O)O    		 N3-(N-(1-amino-4-methyl-1-oxopentan-2-yl)-2-amino-2-oxo-ethyl)-2'-deoxythymidine;
    [(2~{R},3~{S},5~{R})-5-[5-methyl-3-[2-(methylamino)-2-oxidanylidene-ethyl]-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite
    34228
    QCG
    CHEMBL4454255    		 6 C29 H30 F N3 O4 InChI=1S/C29H30FN3O4/c1-1
    6-19-12-9-13-36-26(19)21(
    30)14-20(16)25-24(27(28(3
    4)35)37-29(3,4)5)17(2)31-
    23-15-22(32-33(23)25)18-1
    0-7-6-8-11-18/h6-8,10-11,
    14-15,27H,9,12-13H2,1-5H3
    ,(H,34,35)/t27-/m0/s1;
    TZXRURYHFBZSGH-MHZLTWQESA-N    		 c2(c1c(OCCC1)c(F)cc2c5c(c(C)nc4cc(c3cccc
    c3)nn45)C(C(O)=O)OC(C)(C)C)C; Cc1c(cc(c2
    c1CCCO2)F)c3c(c(nc4n3nc(c4)c5ccccc5)C)[C
    @@H](C(=O)O)OC(C)(C)C; Cc1nc2cc(nn2c(c3c
    c(F)c4OCCCc4c3C)c1[C@H](OC(C)(C)C)C(O)=O
    )c5ccccc5; Cc1c(cc(c2c1CCCO2)F)c3c(c(nc4
    n3nc(c4)c5ccccc5)C)C(C(=O)O)OC(C)(C)C; C
    c1nc2cc(nn2c(c3cc(F)c4OCCCc4c3C)c1[CH](O
    C(C)(C)C)C(O)=O)c5ccccc5    		 (2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
    34229
    QCH
    ZINC000098209332    		 4 C29 H36 N2 O7 InChI=1S/C29H36N2O7/c1-31
    (16-20-9-5-6-10-23(20)28(
    34)30-15-19-7-3-2-4-8-19)
    17-21-11-13-24-27(26(21)2
    9(35)36)37-18-22(38-24)12
    -14-25(32)33/h5-6,9-11,13
    ,19,22H,2-4,7-8,12,14-18H
    2,1H3,(H,30,34)(H,32,33)(
    H,35,36)/t22-/m0/s1;
    ALUOBRJTVMRLRL-QFIPXVFZSA-N    		 CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C
    (=O)O)OCC(O4)CCC(=O)O; CN(Cc1ccccc1C(=O)
    NCC2CCCCC2)Cc3ccc4O[CH](CCC(O)=O)COc4c3C
    (O)=O; CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3cc
    c4O[C@@H](CCC(O)=O)COc4c3C(O)=O; O=C(NCC
    1CCCCC1)c2ccccc2CN(C)Cc4ccc3OC(COc3c4C(=
    O)O)CCC(=O)O; CN(Cc1ccccc1C(=O)NCC2CCCCC
    2)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O    		 (2S)-6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    34230
    QCI
    ZINC000005133401    		 0 C5 H8 N2 O2 InChI=1S/C5H8N2O2/c6-3-1-
    2-4(8)7-5(3)9/h3H,1-2,6H2
    ,(H,7,8,9)/t3-/m0/s1;
    NPWMTBZSRRLQNJ-VKHMYHEASA-N    		 N[CH]1CCC(=O)NC1=O; C1CC(=O)NC(=O)C1N; C
    1CC(=O)NC(=O)[C@H]1N; N[C@H]1CCC(=O)NC1=
    O    		 L-2-Aminoglutarimide;
    (3S)-3-azanylpiperidine-2,6-dione;
    (S)-2-Aminoglutarimide
    34231
    QCK    		 0 C13 H18 N5 O8 P InChI=1S/C13H18N5O8P/c1-7
    -4-17(11-2-9(19)10(26-11)
    6-25-27(22,23)24)13(21)18
    (12(7)20)5-8-3-14-16-15-8
    /h3-4,9-11,19H,2,5-6H2,1H
    3,(H,14,15,16)(H2,22,23,2
    4)/t9-,10+,11+/m0/s1;
    CSMLWNXTBCGKPQ-HBNTYKKESA-N    		 CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)
    =O)O2)C(=O)N(Cc3[nH]nnc3)C1=O; CC1=CN(C(
    =O)N(C1=O)Cc2cnn[nH]2)C3CC(C(O3)COP(=O)(
    O)O)O; CC1=CN(C(=O)N(C1=O)Cc2cnn[nH]2)[C
    @H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O; CC1=
    CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(
    =O)N(Cc3[nH]nnc3)C1=O    		 (4-methyltriazole)-Thymidine-5'-monophosphate
    34232
    QCL    		 0 C16 H20 N2 O3 InChI=1S/C16H20N2O3/c1-3-
    10(4-2)9-21-14-8-13(16(19
    )20)18-15-11(14)6-5-7-12(
    15)17/h5-8,10H,3-4,9,17H2
    ,1-2H3,(H,19,20);
    KNUNTLVQQZHNHC-UHFFFAOYSA-N    		 CCC(CC)COc1cc(nc2c(N)cccc12)C(O)=O; CCC(
    CC)COc1cc(nc2c1cccc2N)C(=O)O    		 8-azanyl-4-(2-ethylbutoxy)quinoline-2-carbaldehyde
    34233
    QCM
    CHEMBL1213492
    DB12645
    ZINC000003820616    		 1 C24 H27 N3 O4 InChI=1S/C24H27N3O4/c1-3-
    27(4-2)15-17-5-7-21-14-18
    (6-8-20(21)13-17)16-31-24
    (29)25-22-11-9-19(10-12-2
    2)23(28)26-30/h5-14,30H,3
    -4,15-16H2,1-2H3,(H,25,29
    )(H,26,28);
    YALNUENQHAQXEA-UHFFFAOYSA-N    		 CCN(CC)Cc1ccc2cc(ccc2c1)COC(=O)Nc3ccc(cc
    3)C(=O)NO; CCN(CC)Cc1ccc2cc(COC(=O)Nc3cc
    c(cc3)C(=O)NO)ccc2c1; C(c3ccc(NC(OCc1ccc
    2c(c1)ccc(c2)CN(CC)CC)=O)cc3)(NO)=O    		 Givinostat;
    {6-[(diethylamino)methyl]naphthalen-2-yl}methyl [4-(hydroxycarbamoyl)phenyl]carbamate
    34234
    QCN    		 0 C13 H19 N O3 InChI=1S/C13H19NO3/c1-13(
    2,3)9-6-8(4-5-11(9)15)7-1
    0(14)12(16)17/h4-6,10,15H
    ,7,14H2,1-3H3,(H,16,17)/t
    10-/m0/s1;
    OPICDRDJURXPOL-JTQLQIEISA-N    		 CC(C)(C)c1cc(ccc1O)CC(C(=O)O)N; CC(C)(C)
    c1cc(ccc1O)C[C@@H](C(=O)O)N; CC(C)(C)c1c
    c(C[CH](N)C(O)=O)ccc1O; CC(C)(C)c1cc(C[C
    @H](N)C(O)=O)ccc1O    		 (2~{S})-2-azanyl-3-(3-~{tert}-butyl-4-oxidanyl-phenyl)propanal
    34235
    QCO    		 1 C28 H28 F N5 O3 InChI=1S/C28H28FN5O3/c1-1
    9(2)37-24-10-8-23(9-11-24
    )34(28(36)25-17-31-18-33-
    25)26(21-6-4-13-30-16-21)
    27(35)32-14-12-20-5-3-7-2
    2(29)15-20/h3-11,13,15-19
    ,26H,12,14H2,1-2H3,(H,31,
    33)(H,32,35)/t26-/m1/s1;
    CXQMRNJWEULDQY-AREMUKBSSA-N    		 CC(C)Oc1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC
    Cc3cccc(c3)F)C(=O)c4c[nH]cn4; CC(C)Oc1cc
    c(cc1)N([C@@H](C(=O)NCCc2cccc(F)c2)c3ccc
    nc3)C(=O)c4c[nH]cn4; CC(C)Oc1ccc(cc1)N(C
    (c2cccnc2)C(=O)NCCc3cccc(c3)F)C(=O)c4c[n
    H]cn4; CC(C)Oc1ccc(cc1)N([CH](C(=O)NCCc2
    cccc(F)c2)c3cccnc3)C(=O)c4c[nH]cn4; O=C(
    N(C(c1cccnc1)C(=O)NCCc1cccc(F)c1)c1ccc(O
    C(C)C)cc1)c1c[NH]cn1    		 N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-N-{4-[(propan-2-yl)oxy]phenyl}-1H-imidazole-4-carboxamide
    34236
    QCP
    CHEMBL191482
    DB12707
    ZINC000013671721    		 4 C18 H20 N2 O3 InChI=1S/C18H20N2O3/c1-12
    (2)16(13-6-4-3-5-7-13)18(
    22)19-15-10-8-14(9-11-15)
    17(21)20-23/h3-12,16,23H,
    1-2H3,(H,19,22)(H,20,21)/
    t16-/m0/s1;
    LAMIXXKAWNLXOC-INIZCTEOSA-N    		 CC(C)C(c1ccccc1)C(=O)Nc2ccc(cc2)C(=O)NO;
    CC(C)[CH](C(=O)Nc1ccc(cc1)C(=O)NO)c2ccc
    cc2; CC(C)[C@H](C(=O)Nc1ccc(cc1)C(=O)NO)
    c2ccccc2; CC(C)[C@@H](c1ccccc1)C(=O)Nc2c
    cc(cc2)C(=O)NO; C(C)(C(c1ccccc1)C(Nc2ccc
    (C(NO)=O)cc2)=O)C    		 AR-42;
    N-hydroxy-4-{[(2S)-3-methyl-2-phenylbutanoyl]amino}benzamide
    34237
    QCQ
    CHEMBL4779616    		 1 C18 H21 Cl F N5 O8 P2 InChI=1S/C18H21ClFN5O8P2/
    c19-18-23-15(21-6-10-4-2-
    1-3-5-10)13-16(24-18)25(8
    -22-13)17-12(20)14(26)11(
    33-17)7-32-35(30,31)9-34(
    27,28)29/h1-5,8,11-12,14,
    17,26H,6-7,9H2,(H,30,31)(
    H,21,23,24)(H2,27,28,29)/
    t11-,12+,14-,17-/m1/s1;
    PPWDVNAHTXSWKW-DMVWFOPNSA-N    		 c1ccc(cc1)CNc2c3c(nc(n2)Cl)n(cn3)C4C(C(C
    (O4)COP(=O)(CP(=O)(O)O)O)O)F; c1ccc(cc1)
    CNc2c3c(nc(n2)Cl)n(cn3)[C@H]4[C@H]([C@@H
    ]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)F; O[C
    @H]1[C@H](F)[C@@H](O[C@@H]1CO[P](O)(=O)C
    [P](O)(O)=O)n2cnc3c(NCc4ccccc4)nc(Cl)nc2
    3; O[CH]1[CH](F)[CH](O[CH]1CO[P](O)(=O)C
    [P](O)(O)=O)n2cnc3c(NCc4ccccc4)nc(Cl)nc2
    3    		 [[(2~{R},3~{R},4~{S},5~{R})-5-[2-chloranyl-6-[(phenylmethyl)amino]purin-9-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
    34238
    QCR    		 2 C20 H25 F N8 O InChI=1S/C20H25FN8O/c1-11
    (2)18-12-8-17(24-9-13(12)
    19(22-3)28-27-18)25-16-4-
    6-23-20(26-16)29-7-5-15(3
    0)14(21)10-29/h4,6,8-9,11
    ,14-15,30H,5,7,10H2,1-3H3
    ,(H,22,28)(H,23,24,25,26)
    /t14-,15+/m0/s1;
    NWYLBGFZOQANJV-LSDHHAIUSA-N    		 CC(C)c1c2cc(ncc2c(nn1)NC)Nc3ccnc(n3)N4CC
    [C@H]([C@H](C4)F)O; CC(C)c1c2cc(ncc2c(nn
    1)NC)Nc3ccnc(n3)N4CCC(C(C4)F)O; CNc1nnc(
    C(C)C)c2cc(Nc3ccnc(n3)N4CC[CH](O)[CH](F)
    C4)ncc12; CC(C)c1nnc(NC)c2cnc(cc12)Nc1nc
    (ncc1)N1CCC(O)C(F)C1; CNc1nnc(C(C)C)c2cc
    (Nc3ccnc(n3)N4CC[C@@H](O)[C@@H](F)C4)ncc
    12    		 (3S,4R)-3-fluoro-1-(4-{[4-(methylamino)-1-(propan-2-yl)pyrido[3,4-d]pyridazin-7-yl]amino}pyrimidin-2-yl)piperidin-4-ol
    34239
    QCS
    ZINC000002567981    		 0 C4 H8 N2 O3 S InChI=1S/C4H8N2O3S/c5-2(3
    (7)8)1-10-4(6)9/h2H,1,5H2
    ,(H2,6,9)(H,7,8)/t2-/m0/s
    1;
    YOAUVDYBDJTJJP-REOHCLBHSA-N    		 C(C(C(=O)O)N)SC(=O)N; C([C@@H](C(=O)O)N)
    SC(=O)N; O=C(SCC(C(=O)O)N)N; N[CH](CSC(N
    )=O)C(O)=O; N[C@@H](CSC(N)=O)C(O)=O    		 S-carbamoyl-L-cysteine
    34240
    QCT
    CHEMBL82242
    ZINC000004175638    		 23 C21 H20 O11 InChI=1S/C21H20O11/c1-7-1
    5(26)17(28)18(29)21(30-7)
    32-20-16(27)14-12(25)5-9(
    22)6-13(14)31-19(20)8-2-3
    -10(23)11(24)4-8/h2-7,15,
    17-18,21-26,28-29H,1H3/t7
    -,15-,17+,18+,21-/m0/s1;
    OXGUCUVFOIWWQJ-HQBVPOQASA-N    		 C[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4
    ccc(O)c(O)c4)[CH](O)[CH](O)[CH]1O; C[C@H
    ]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(Oc3
    cc(cc(c3C2=O)O)O)c4ccc(c(c4)O)O)O)O)O; O
    =C2C(OC1OC(C(O)C(O)C1O)C)=C(Oc3cc(O)cc(O
    )c23)c4ccc(O)c(O)c4; CC1C(C(C(C(O1)OC2=C
    (Oc3cc(cc(c3C2=O)O)O)c4ccc(c(c4)O)O)O)O)
    O; C[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3
    C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H
    ]1O    		 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside;
    quercitrin
    34241
    QCU
    CHEMBL463734
    ZINC000000073681    		 3 C9 H10 N2 O InChI=1S/C9H10N2O/c1-10-7
    -5-3-4-6-8(7)11(2)9(10)12
    /h3-6H,1-2H3;
    NOJXCBIUEXCLMZ-UHFFFAOYSA-N    		 CN1c2ccccc2N(C1=O)C; CN1C(=O)N(C)c2ccccc
    12    		 1,3-dimethylbenzimidazol-2-one
    34242
    QCV
    CHEMBL1967488
    ZINC000004783136    		 4 C7 H6 N2 O2 InChI=1S/C7H6N2O2/c1-8-6-
    2-4-7(5-3-6)9(10)11/h2-5H
    ,1H2;
    HXHIWKCPLNZQQD-UHFFFAOYSA-N    		 C=Nc1ccc(cc1)[N](=O)=O; C=Nc1ccc(cc1)N(=
    O)=O; C=N\c1ccc(cc1)N(=O)=O    		 N-(4-nitrophenyl)methanimine
    34243
    QCW
    CHEMBL4633353    		 1 C14 H14 N2 O2 InChI=1S/C14H14N2O2/c1-15
    -13(17)12-8-5-9-16(14(12)
    18)10-11-6-3-2-4-7-11/h2-
    9H,10H2,1H3,(H,15,17);
    FPNFBPWMDHIOEK-UHFFFAOYSA-N    		 CNC(=O)C1=CC=CN(C1=O)Cc2ccccc2; CNC(=O)C
    1=CC=CN(Cc2ccccc2)C1=O    		 ~{N}-methyl-2-oxidanylidene-1-(phenylmethyl)pyridine-3-carboxamide
    34244
    QCX    		 4 C25 H37 N7 O3 InChI=1S/C25H37N7O3/c1-3-
    4-20(7-10-33)29-24-23-21(
    30-25(26)31-24)15-28-32(2
    3)16-18-6-5-17(13-22(18)3
    4-2)14-27-19-8-11-35-12-9
    -19/h5-6,13,15,19-20,27,3
    3H,3-4,7-12,14,16H2,1-2H3
    ,(H3,26,29,30,31)/t20-/m0
    /s1;
    PVTVUOZOPYPPBJ-FQEVSTJZSA-N    		 CCC[C@@H](CCO)Nc1c2c(cnn2Cc3ccc(cc3OC)CN
    C4CCOCC4)nc(n1)N; CCC[CH](CCO)Nc1nc(N)nc
    2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12; CCC[C@
    @H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4
    )cc3OC)c12; CCCC(CCO)Nc1c2c(cnn2Cc3ccc(c
    c3OC)CNC4CCOCC4)nc(n1)N; CCCC(CCO)Nc1nc(
    N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12    		 (3S)-3-({5-amino-1-[(2-methoxy-4-{[(oxan-4-yl)amino]methyl}phenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidin-7-yl}amino)hexan-1-ol
    34245
    QCY    		 0 C26 H22 N2 O S2 InChI=1S/C26H21N2OS2/c1-2
    7-20-7-3-5-9-23(20)30-25(
    27)15-12-18-11-14-22(29)1
    9(17-18)13-16-26-28(2)21-
    8-4-6-10-24(21)31-26/h3-1
    7H,1-2H3/q+1/p+1;
    ZYZHFHLUSJZEIK-UHFFFAOYSA-O    		 C[n+]1c(sc2ccccc12)/C=C/c3ccc(O)c(/C=C/c
    4sc5ccccc5[n+]4C)c3; C[n+]1c(sc2ccccc12)
    C=Cc3ccc(O)c(C=Cc4sc5ccccc5[n+]4C)c3; c4
    5sc(\C=C\c3cc(C=[C@H]c2sc1ccccc1[n+]2C)c
    cc3O)[n+](c4cccc5)C; C[n+]1c2ccccc2sc1C=
    Cc3ccc(c(c3)C=Cc4[n+](c5ccccc5s4)C)O; C[
    n+]1c2ccccc2sc1/C=C/c3ccc(c(c3)/C=C/c4[n
    +](c5ccccc5s4)C)O    		 2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)
    34246
    QCZ
    CHEMBL4635134    		 2 C18 H19 N3 O3 InChI=1S/C18H19N3O3/c1-19
    -17(23)15-9-13(16(22)20-1
    4-7-8-14)11-21(18(15)24)1
    0-12-5-3-2-4-6-12/h2-6,9,
    11,14H,7-8,10H2,1H3,(H,19
    ,23)(H,20,22);
    QZZCUOVXHPAQRQ-UHFFFAOYSA-N    		 CNC(=O)C1=CC(=CN(Cc2ccccc2)C1=O)C(=O)NC3
    CC3; CNC(=O)C1=CC(=CN(C1=O)Cc2ccccc2)C(=
    O)NC3CC3    		 ~{N}5-cyclopropyl-~{N}3-methyl-2-oxidanylidene-1-(phenylmethyl)pyridine-3,5-dicarboxamide
    34247
    QD0
    CHEMBL3108879
    ZINC000095921109    		 4 C12 H17 N3 O4 InChI=1S/C12H17N3O4/c1-7-
    3-9(19-14-7)5-11(17)15-6-
    8(16)4-10(15)12(18)13-2/h
    3,8,10,16H,4-6H2,1-2H3,(H
    ,13,18)/t8-,10+/m1/s1;
    RKIBNEDMQYMQFM-SCZZXKLOSA-N    		 CNC(=O)[CH]1C[CH](O)CN1C(=O)Cc2onc(C)c2;
    O=C(N1C(C(=O)NC)CC(O)C1)Cc2onc(c2)C; Cc
    1cc(on1)CC(=O)N2CC(CC2C(=O)NC)O; Cc1cc(o
    n1)CC(=O)N2C[C@@H](C[C@H]2C(=O)NC)O; CNC
    (=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc2onc(C)c2    		 (2S,4R)-N-methyl-1-[2-(3-methyl-1,2-oxazol-5-yl)ethanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    34248
    QD1
    CHEMBL4847851
    ZINC000014988299    		 2 C9 H7 Cl N2 InChI=1S/C9H7ClN2/c10-6-1
    -2-9-7(5-6)8(11)3-4-12-9/
    h1-5H,(H2,11,12);
    ANAOKPHXXDXCAL-UHFFFAOYSA-N    		 Clc1ccc2nccc(N)c2c1; Nc1ccnc2ccc(Cl)cc12
    ; c1cc2c(cc1Cl)c(ccn2)N    		 6-chloroquinolin-4-amine
    34249
    QD2    		 1 C22 H29 N5 O5 S InChI=1S/C22H29N5O5S/c1-2
    3-33(29,30)20-13-17(14-24
    -22(20)31-3)27-10-11-32-1
    9-5-4-15(12-18(19)27)21(2
    8)25-16-6-8-26(2)9-7-16/h
    4-5,12-14,16,23H,6-11H2,1
    -3H3,(H,25,28);
    NNWATAZUOWDGHZ-UHFFFAOYSA-N    		 CNS(=O)(=O)c1cc(cnc1OC)N2CCOc3c2cc(cc3)C
    (=O)NC4CCN(CC4)C; CN[S](=O)(=O)c1cc(cnc1
    OC)N2CCOc3ccc(cc23)C(=O)NC4CCN(C)CC4    		 4-[6-methoxy-5-(methylsulfamoyl)pyridin-3-yl]-~{N}-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
    34250
    QD3
    CHEMBL1324993
    ZINC000000810960    		 1 C13 H17 F3 N2 O2 InChI=1S/C13H17F3N2O2/c14
    -13(15,16)12-9-5-2-1-3-6-
    10(9)18(17-12)8-4-7-11(19
    )20/h1-8H2,(H,19,20);
    MRDPUIPVAFRUGL-UHFFFAOYSA-N    		 OC(=O)CCCn1nc(c2CCCCCc12)C(F)(F)F; C1CCc
    2c(n(nc2C(F)(F)F)CCCC(=O)O)CC1; FC(F)(F)
    c1nn(CCCC(=O)O)c2CCCCCc12    		 4-[3-(trifluoromethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-1(4H)-yl]butanoic acid
    34251
    QD4    		 2 C20 H17 Cl N4 O2 InChI=1S/C20H17ClN4O2/c21
    -13-5-6-18-16(9-13)15(7-8
    -25(18)20(22)27)19(26)24-
    17-11-23-10-12-3-1-2-4-14
    (12)17/h1-6,9-11,15H,7-8H
    2,(H2,22,27)(H,24,26)/t15
    -/m1/s1;
    RKWNGNYSSGAJBH-OAHLLOKOSA-N    		 NC(=O)N1CCC(c2cc(Cl)ccc21)C(=O)Nc1cncc2c
    cccc21; c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN
    (c4c3cc(cc4)Cl)C(=O)N; NC(=O)N1CC[CH](C(
    =O)Nc2cncc3ccccc23)c4cc(Cl)ccc14; c1ccc2
    c(c1)cncc2NC(=O)C3CCN(c4c3cc(cc4)Cl)C(=O
    )N; NC(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc2
    3)c4cc(Cl)ccc14    		 (4R)-6-chloro-N~4~-(isoquinolin-4-yl)-3,4-dihydroquinoline-1,4(2H)-dicarboxamide
    34252
    QD5
    CHEMBL4648431    		 1 C20 H20 N4 O3 InChI=1S/C20H20N4O3/c1-21
    -19(26)16-9-13(18(25)23-1
    4-5-6-14)11-24(20(16)27)1
    0-12-3-2-4-17-15(12)7-8-2
    2-17/h2-4,7-9,11,14,22H,5
    -6,10H2,1H3,(H,21,26)(H,2
    3,25);
    PDCBJZVPIGAEBL-UHFFFAOYSA-N    		 CNC(=O)C1=CC(=CN(C1=O)Cc2cccc3c2cc[nH]3)
    C(=O)NC4CC4; CNC(=O)C1=CC(=CN(Cc2cccc3[n
    H]ccc23)C1=O)C(=O)NC4CC4    		 ~{N}5-cyclopropyl-1-(1~{H}-indol-4-ylmethyl)-~{N}3-methyl-2-oxidanylidene-pyridine-3,5-dicarboxamide
    34253
    QD6    		 8 C26 H29 Cl N4 O3 InChI=1S/C26H29ClN4O3/c1-
    15-11-20-22(18-7-9-19(27)
    10-8-18)21(23(25(32)33)34
    -26(3,4)5)16(2)29-24(20)3
    1(15)14-17-12-28-30(6)13-
    17/h7-13,23H,14H2,1-6H3,(
    H,32,33)/t23-/m0/s1;
    LPFULWWLZWWADL-QHCPKHFHSA-N    		 Cn1cc(Cn2c(C)cc3c2nc(C)c([C@H](OC(C)(C)C
    )C(O)=O)c3c4ccc(Cl)cc4)cn1; Cc1cc2c(c(c(
    nc2n1Cc3cnn(c3)C)C)C(C(=O)O)OC(C)(C)C)c4
    ccc(cc4)Cl; Cn1cc(Cn2c(C)cc3c(c4ccc(Cl)c
    c4)c(C(OC(C)(C)C)C(=O)O)c(C)nc23)cn1; Cn
    1cc(Cn2c(C)cc3c2nc(C)c([CH](OC(C)(C)C)C(
    O)=O)c3c4ccc(Cl)cc4)cn1; Cc1cc2c(c(c(nc2
    n1Cc3cnn(c3)C)C)[C@@H](C(=O)O)OC(C)(C)C)
    c4ccc(cc4)Cl    		 (2S)-tert-butoxy{4-(4-chlorophenyl)-2,6-dimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid
    34254
    QD7
    CHEMBL112710
    ZINC000020028798    		 2 C4 H12 N O2 P InChI=1S/C4H12NO2P/c1-8(6
    ,7)4-2-3-5/h2-5H2,1H3,(H,
    6,7);
    NHVRIDDXGZPJTJ-UHFFFAOYSA-N    		 C(CCP(C)(O)=O)N; C[P](O)(=O)CCCN; CP(=O)
    (CCCN)O    		 (R)-(3-aminopropyl)methylphosphinic acid
    34255
    QD8    		 3 C9 H14 O5 InChI=1S/C9H14O5/c1-2-3-4
    -6(5-7(10)11)8(12)9(13)14
    /h6H,2-5H2,1H3,(H,10,11)(
    H,13,14)/t6-/m0/s1;
    RVKQLIHFWCFUHE-LURJTMIESA-N    		 CCCC[C@@H](CC(O)=O)C(=O)C(O)=O; CCCCC(CC
    (=O)O)C(=O)C(=O)O; CCCC[C@@H](CC(=O)O)C(
    =O)C(=O)O; CCCC[CH](CC(O)=O)C(=O)C(O)=O    		 (S)-3-butyl-2-oxopentanedioic acid;
    (3~{S})-3-butyl-2-oxidanylidene-pentanedioic acid
    34256
    QD9    		 2 C25 H23 Cl N4 O InChI=1S/C25H23ClN4O/c1-2
    9(2)22-10-11-24(28-16-22)
    30(17-18-6-5-8-21(26)12-1
    8)25(31)13-20-15-27-14-19
    -7-3-4-9-23(19)20/h3-12,1
    4-16H,13,17H2,1-2H3;
    UJFDJUBIAPUKQV-UHFFFAOYSA-N    		 CN(C)c1cnc(cc1)N(Cc1cccc(Cl)c1)C(=O)Cc1c
    ncc2ccccc21; CN(C)c1ccc(nc1)N(Cc2cccc(Cl
    )c2)C(=O)Cc3cncc4ccccc34; CN(C)c1ccc(nc1
    )N(Cc2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4    		 N-[(3-chlorophenyl)methyl]-N-[5-(dimethylamino)pyridin-2-yl]-2-(isoquinolin-4-yl)acetamide
    34257
    QDA
    CHEMBL392394
    ZINC000003996034    		 2 C15 H23 N5 O2 S InChI=1S/C15H23N5O2S/c1-2
    3-15-18-13(16-10-6-2-3-7-
    10)12(20(21)22)14(19-15)1
    7-11-8-4-5-9-11/h10-11H,2
    -9H2,1H3,(H2,16,17,18,19);
    GSGVDKOCBKBMGG-UHFFFAOYSA-N    		 CSc1nc(NC2CCCC2)c(c(NC3CCCC3)n1)[N+]([O-
    ])=O; c2([N+]([O-])=O)c(NC1CCCC1)nc(nc2N
    C3CCCC3)SC; CSc1nc(c(c(n1)NC2CCCC2)[N+](
    =O)[O-])NC3CCCC3    		 N~4~,N~6~-dicyclopentyl-2-(methylsulfanyl)-5-nitropyrimidine-4,6-diamine
    34258
    QDB
    CHEMBL192648
    ZINC000002504355    		 1 C14 H10 O3 InChI=1S/C14H10O3/c15-13(
    10-4-2-1-3-5-10)11-6-8-12
    (9-7-11)14(16)17/h1-9H,(H
    ,16,17);
    IFQUPKAISSPFTE-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1)C(=O)c2ccccc2; OC(=O)c1c
    cc(cc1)C(=O)c1ccccc1; c1ccc(cc1)C(=O)c2c
    cc(cc2)C(=O)O    		 4-benzoylbenzoic acid
    34259
    QDC    		 3 C9 H14 O5 InChI=1S/C9H14O5/c1-2-3-4
    -6(5-7(10)11)8(12)9(13)14
    /h6H,2-5H2,1H3,(H,10,11)(
    H,13,14)/t6-/m1/s1;
    RVKQLIHFWCFUHE-ZCFIWIBFSA-N    		 CCCC[C@H](CC(O)=O)C(=O)C(O)=O; CCCCC(CC(
    =O)O)C(=O)C(=O)O; CCCC[C@H](CC(=O)O)C(=O
    )C(=O)O; CCCC[CH](CC(O)=O)C(=O)C(O)=O    		 (R)-3-butyl-2-oxopentanedioic acid;
    (3~{R})-3-butyl-2-oxidanylidene-pentanedioic acid
    34260
    QDD    		 0 C12 H10 N2 O4 InChI=1S/C12H10N2O4/c13-8
    -3-1-2-7-6(5-10(15)16)4-9
    (12(17)18)14-11(7)8/h1-4H
    ,5,13H2,(H,15,16)(H,17,18
    );
    GLEDWRQWHYYQNO-UHFFFAOYSA-N    		 Nc1cccc2c(CC(O)=O)cc(nc12)C(O)=O; c1cc2c
    (cc(nc2c(c1)N)C(=O)O)CC(=O)O    		 2-(8-azanyl-2-methanoyl-quinolin-4-yl)ethanoic acid
    34261
    QDE
    CHEMBL4645570    		 1 C18 H24 N4 O4 S InChI=1S/C18H24N4O4S/c1-2
    1(2)12-13-5-6-17-16(9-13)
    22(7-8-26-17)14-10-15(20-
    27(4,23)24)18(25-3)19-11-
    14/h5-6,9-11,20H,7-8,12H2
    ,1-4H3;
    SAHCNYAOSGATSF-UHFFFAOYSA-N    		 CN(C)Cc1ccc2c(c1)N(CCO2)c3cc(c(nc3)OC)NS
    (=O)(=O)C; COc1ncc(cc1N[S](C)(=O)=O)N2CC
    Oc3ccc(CN(C)C)cc23    		 ~{N}-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-pyridin-3-yl]methanesulfonamide
    34262
    QDF    		 2 C19 H14 Cl N3 O2 InChI=1S/C19H14ClN3O2/c20
    -12-5-6-16-14(7-12)15(8-1
    8(24)22-16)19(25)23-17-10
    -21-9-11-3-1-2-4-13(11)17
    /h1-7,9-10,15H,8H2,(H,22,
    24)(H,23,25)/t15-/m1/s1;
    WGORDSNJHZEQJN-OAHLLOKOSA-N    		 c1ccc2c(c1)cncc2NC(=O)C3CC(=O)Nc4c3cc(cc
    4)Cl; c1ccc2c(c1)cncc2NC(=O)[C@@H]3CC(=O
    )Nc4c3cc(cc4)Cl; Clc1ccc2NC(=O)CC(c2c1)C
    (=O)Nc1cncc2ccccc21; Clc1ccc2NC(=O)C[CH]
    (C(=O)Nc3cncc4ccccc34)c2c1; Clc1ccc2NC(=
    O)C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1    		 (4R)-6-chloro-N-(isoquinolin-4-yl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
    34263
    QDG    		 1 C35 H37 Br Cl2 N8 O4 InChI=1S/C35H37BrCl2N8O4/
    c1-3-24(2)46-34(47)45(23-
    41-46)27-7-11-33(31(36)17
    -27)43-14-12-42(13-15-43)
    26-5-8-28(9-6-26)48-18-29
    -19-49-35(50-29,20-44-22-
    39-21-40-44)30-10-4-25(37
    )16-32(30)38/h4-11,16-17,
    21-24,29H,3,12-15,18-20H2
    ,1-2H3/t24-,29-,35-/m0/s1;
    NLXNHAVZBIVNIU-DIDXUJGESA-N    		 CC[CH](C)N1N=CN(C1=O)c2ccc(N3CCN(CC3)c4c
    cc(OC[CH]5CO[C](Cn6cncn6)(O5)c7ccc(Cl)cc
    7Cl)cc4)c(Br)c2; CCC(C)N1C(=O)N(C=N1)c2c
    cc(c(c2)Br)N3CCN(CC3)c4ccc(cc4)OCC5COC(O
    5)(Cn6cncn6)c7ccc(cc7Cl)Cl; CC[C@H](C)N1
    N=CN(C1=O)c2ccc(N3CCN(CC3)c4ccc(OC[C@H]5
    CO[C@@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4)
    c(Br)c2; C(C6(c1c(Cl)cc(cc1)Cl)OCC(COc2c
    cc(cc2)N5CCN(c3ccc(cc3Br)N4C(N(N=C4)C(C)
    CC)=O)CC5)O6)n7cncn7; CC[C@H](C)N1C(=O)N
    (C=N1)c2ccc(c(c2)Br)N3CCN(CC3)c4ccc(cc4)
    OC[C@H]5CO[C@](O5)(Cn6cncn6)c7ccc(cc7Cl)
    Cl    		 4-(3-bromo-4-{4-[4-({(2R,4S)-2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl}methoxy)phenyl]piperazin-1-yl}phenyl)-2-[(2S)-butan-2-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one
    34264
    QDH
    CHEMBL4471306    		 1 C20 H24 Cl F N4 O9 P2 InChI=1S/C20H24ClFN4O9P2/
    c1-10(11-4-2-3-5-13(11)22
    )24-14-6-16(21)25-19-12(1
    4)7-23-26(19)20-18(28)17(
    27)15(35-20)8-34-37(32,33
    )9-36(29,30)31/h2-7,10,15
    ,17-18,20,27-28H,8-9H2,1H
    3,(H,24,25)(H,32,33)(H2,2
    9,30,31)/t10-,15+,17+,18+
    ,20+/m0/s1;
    MFYLCAMJNGIULC-KCVUFLITSA-N    		 CC(c1ccccc1F)Nc2cc(nc3c2cnn3C4C(C(C(O4)C
    OP(=O)(CP(=O)(O)O)O)O)O)Cl; C[C@@H](c1cc
    ccc1F)Nc2cc(nc3c2cnn3[C@H]4[C@@H]([C@@H]
    ([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)O)Cl; C
    [CH](Nc1cc(Cl)nc2n(ncc12)[CH]3O[CH](CO[P
    ](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)c4ccc
    cc4F; C[C@H](Nc1cc(Cl)nc2n(ncc12)[C@@H]3
    O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O
    )[C@H]3O)c4ccccc4F    		 [[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(2-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
    34265
    QDI
    ZINC000002548526    		 1 C9 H7 F N2 InChI=1S/C9H7FN2/c10-6-1-
    2-9-7(5-6)8(11)3-4-12-9/h
    1-5H,(H2,11,12);
    HDANYIGFTBVIBA-UHFFFAOYSA-N    		 Nc1ccnc2ccc(F)cc12; Fc1ccc2nccc(N)c2c1;
    c1cc2c(cc1F)c(ccn2)N    		 6-fluoroquinolin-4-amine
    34266
    QDJ    		 1 C37 H39 N3 O3 S InChI=1S/C37H39N3O3S/c1-3
    7(2,3)43-36(42)40-31(21-2
    9-16-8-14-27-12-4-6-18-32
    (27)29)25-44-34(35(41)39-
    24-26-11-10-20-38-23-26)2
    2-30-17-9-15-28-13-5-7-19
    -33(28)30/h4-20,23,31,34H
    ,21-22,24-25H2,1-3H3,(H,3
    9,41)(H,40,42)/t31-,34+/m
    1/s1;
    QMZMGTUKKSNABX-FJQKOURKSA-N    		 CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3
    cccc4c3cccc4)C(=O)NCc5cccnc5; CC(C)(C)OC
    (=O)N[C@H](Cc1cccc2c1cccc2)CS[C@@H](Cc3c
    ccc4c3cccc4)C(=O)NCc5cccnc5; CC(C)(OC(=O
    )NC(CSC(Cc2c1c(cccc1)ccc2)C(NCc3cnccc3)=
    O)Cc5c4ccccc4ccc5)C; CC(C)(C)OC(=O)N[C@@
    H](CS[C@@H](Cc1cccc2ccccc12)C(=O)NCc3ccc
    nc3)Cc4cccc5ccccc45; CC(C)(C)OC(=O)N[CH]
    (CS[CH](Cc1cccc2ccccc12)C(=O)NCc3cccnc3)
    Cc4cccc5ccccc45    		 tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    34267
    QDK
    DB03947
    ZINC000000902219    		 4 C5 H10 O5 InChI=1S/C5H10O5/c6-1-3(8
    )5(10)4(9)2-7/h3,5-8,10H,
    1-2H2/t3-,5-/m0/s1;
    ZAQJHHRNXZUBTE-UCORVYFPSA-N    		 OC[C@H](O)[C@H](O)C(=O)CO; O=C(CO)C(O)C(
    O)CO; C(C(C(C(=O)CO)O)O)O; C([C@@H]([C@@
    H](C(=O)CO)O)O)O; OC[CH](O)[CH](O)C(=O)C
    O    		 L-ribulose
    34268
    QDL
    ZINC000008214964    		 1 C40 H56 O3 InChI=1S/C40H56O3/c1-29(1
    7-13-19-31(3)21-22-36-33(
    5)25-34(41)26-37(36,6)7)1
    5-11-12-16-30(2)18-14-20-
    32(4)23-24-40-38(8,9)27-3
    5(42)28-39(40,10)43-40/h1
    1-24,34-35,41-42H,25-28H2
    ,1-10H3/b12-11+,17-13+,18
    -14+,22-21+,24-23+,29-15+
    ,30-16+,31-19+,32-20+/t34
    -,35+,39-,40+/m1/s1;
    OFNSUWBAQRCHAV-OYQUVCAXSA-N    		 CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/
    C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[
    C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C; CC1=C(
    C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[
    C]23O[C]2(C)C[CH](O)CC3(C)C)C(C)(C)C[CH]
    (O)C1; CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(
    =CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)
    O)(C)C)C)C; CC1=C(\C=C\C(C)=C\C=C\C(C)=C
    \C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]23O[C@]2
    (C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1    		 Antheraxanthin;
    (1~{R},3~{S},6~{S})-1,5,5-trimethyl-6-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol
    34269
    QDM
    ZINC000008436954    		 4 C18 H31 N3 O14 P2 InChI=1S/C18H31N3O14P2/c1
    -8-6-21(18(26)19-16(8)25)
    12-5-10(22)11(33-12)7-31-
    36(27,28)35-37(29,30)34-1
    7-15(24)13(20(3)4)14(23)9
    (2)32-17/h6,9-15,17,22-24
    H,5,7H2,1-4H3,(H,27,28)(H
    ,29,30)(H,19,25,26)/t9-,1
    0+,11-,12-,13+,14-,15-,17
    -/m1/s1;
    IJJNPDQFXCRKOA-WHRNYZGVSA-N    		 C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=
    O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)
    N3C=C(C(=O)NC3=O)C)O)O)N(C)C)O; C[CH]1O[
    CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C
    [CH]2O)N3C=C(C)C(=O)NC3=O)[CH](O)[CH]([C
    H]1O)N(C)C; CC1C(C(C(C(O1)OP(=O)(O)OP(=O
    )(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)N
    (C)C)O; O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)CO
    P(=O)(OP(=O)(OC3OC(C(O)C(N(C)C)C3O)C)O)O
    )C; C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)
    OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC
    3=O)[C@H](O)[C@H]([C@@H]1O)N(C)C    		 TDP-3,6-dideoxy-3-N,N-dimethylglucose
    34270
    QDN
    CHEMBL1294
    DB00908
    ZINC000003831405    		 17 C20 H24 N2 O2 InChI=1S/C20H24N2O2/c1-3-
    13-12-22-9-7-14(13)10-19(
    22)20(23)16-6-8-21-18-5-4
    -15(24-2)11-17(16)18/h3-6
    ,8,11,13-14,19-20,23H,1,7
    ,9-10,12H2,2H3/t13-,14-,1
    9+,20-/m0/s1;
    LOUPRKONTZGTKE-LHHVKLHASA-N    		 COc1ccc2c(c1)c(ccn2)C(C3CC4CCN3CC4C=C)O;
    COc1ccc2c(c1)c(ccn2)[C@@H]([C@H]3C[C@@H
    ]4CC[N@]3C[C@@H]4C=C)O; COc1ccc2nccc([C@
    H](O)[C@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)c2
    c1; COc1ccc2nccc([CH](O)[CH]3C[CH]4CC[N]
    3C[CH]4C=C)c2c1; O(c4cc1c(nccc1C(O)C2N3C
    CC(C2)C(/C=C)C3)cc4)C    		 Quinidine;
    (9S)-6'-methoxycinchonan-9-ol
    34271
    QDO
    CHEMBL4860684
    ZINC000003190997    		 0 C10 H8 Br2 N2 O2 InChI=1S/C10H8Br2N2O2/c11
    -5-9-10(6-12)14(16)8-4-2-
    1-3-7(8)13(9)15/h1-4H,5-6
    H2;
    DQKNFTLRMZOAMG-UHFFFAOYSA-N    		 [O-][n+]1c(CBr)c(CBr)[n+]([O-])c2ccccc12
    ; [O-][n+]2c1ccccc1[n+]([O-])c(c2CBr)CBr
    ; c1ccc2c(c1)[n+](c(c([n+]2[O-])CBr)CBr)
    [O-]    		 2,3-bis(bromomethyl)quinoxaline 1,4-dioxide;
    conoidin A
    34272
    QDP    		 1 C38 H39 N3 O3 S InChI=1S/C38H39N3O3S/c1-3
    8(2,3)44-37(43)41-32(23-3
    0-16-8-14-28-12-4-6-18-33
    (28)30)26-45-35(36(42)40-
    22-20-27-11-10-21-39-25-2
    7)24-31-17-9-15-29-13-5-7
    -19-34(29)31/h4-19,21-22,
    25,32,35H,20,23-24,26H2,1
    -3H3,(H,41,43)/b40-22+/t3
    2-,35-/m0/s1;
    WPQAJKXCNNRUNA-QBJSWQKPSA-N    		 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1cccc2ccccc
    12)C(=O)N=CCc3cccnc3)Cc4cccc5ccccc45; CC
    (C)(C)OC(=O)N[C@H](CS[C@@H](Cc1cccc2cccc
    c12)C(=O)N=CCc3cccnc3)Cc4cccc5ccccc45; C
    C(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3c
    ccc4c3cccc4)C(=O)N=CCc5cccnc5; CC(C)(C)O
    C(=O)N[C@@H](Cc1cccc2c1cccc2)CS[C@@H](Cc
    3cccc4c3cccc4)C(=O)/N=C/Cc5cccnc5; C(SCC
    (NC(=O)OC(C)(C)C)Cc2c1ccccc1ccc2)(C(=O)\
    N=C\Cc3cnccc3)Cc4cccc5c4cccc5    		 tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{(E)-[2-(pyridin-3-yl)ethylidene]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    34273
    QDQ    		 1 C54 H62 F N13 O18 InChI=1S/C54H62FN13O18/c1
    -30(69)56-23-33-28-68(54(
    83)86-33)32-11-12-40(37(5
    5)21-32)65-13-15-66(16-14
    -65)45(74)29-85-20-19-84-
    18-17-67-27-31(63-64-67)2
    2-58-52(81)39(62-51(80)36
    -7-4-10-43(72)48(36)77)25
    -59-53(82)38(61-50(79)35-
    6-3-9-42(71)47(35)76)24-5
    7-44(73)26-60-49(78)34-5-
    2-8-41(70)46(34)75/h2-12,
    21,27,33,38-39,70-72,75-7
    7H,13-20,22-26,28-29H2,1H
    3,(H,56,69)(H,57,73)(H,58
    ,81)(H,59,82)(H,60,78)(H,
    61,79)(H,62,80)/t33?,38-,
    39-/m0/s1;
    OQJXSZUYGZCTKY-ACLHFTIQSA-N    		 CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=
    O)COCCOCCn4cc(CNC(=O)[C@H](CNC(=O)[C@H](
    CNC(=O)CNC(=O)c5cccc(O)c5O)NC(=O)c6cccc(
    O)c6O)NC(=O)c7cccc(O)c7O)nn4)c(F)c2; CC(
    =O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CCN(CC3
    )C(=O)COCCOCCn4cc(nn4)CNC(=O)C(CNC(=O)C(
    CNC(=O)CNC(=O)c5cccc(c5O)O)NC(=O)c6cccc(
    c6O)O)NC(=O)c7cccc(c7O)O; CC(=O)NCC1CN(C
    (=O)O1)c2ccc(N3CCN(CC3)C(=O)COCCOCCn4cc(
    CNC(=O)[CH](CNC(=O)[CH](CNC(=O)CNC(=O)c5
    cccc(O)c5O)NC(=O)c6cccc(O)c6O)NC(=O)c7cc
    cc(O)c7O)nn4)c(F)c2; CC(=O)NC[C@H]1CN(C(
    =O)O1)c2ccc(c(c2)F)N3CCN(CC3)C(=O)COCCOC
    Cn4cc(nn4)CNC(=O)[C@H](CNC(=O)[C@H](CNC(
    =O)CNC(=O)c5cccc(c5O)O)NC(=O)c6cccc(c6O)
    O)NC(=O)c7cccc(c7O)O    		 ~{N}-[2-[[(2~{S})-3-[[(2~{S})-3-[[1-[2-[2-[2-[4-[4-[5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazin-1-yl]-2-oxidanylidene-ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methylamino]-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-propyl]amino]-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]-2,3-bis(oxidanyl)benzamide
    34274
    QDR
    ZINC000007897353    		 2 C12 H12 N6 O S InChI=1S/C12H12N6OS/c1-6-
    3-2-4-7-9(6)14-8(15-10(7)
    19)5-20-12-16-11(13)17-18
    -12/h2-4H,5H2,1H3,(H,14,1
    5,19)(H3,13,16,17,18);
    QKVQIWSGFFADDR-UHFFFAOYSA-N    		 Cc1cccc2c1N=C(NC2=O)CSc3[nH]nc(n3)N; Cc1
    cccc2C(=O)NC(=Nc12)CSc3[nH]nc(N)n3; O=C1
    c3cccc(c3N=C(N1)CSc2nc(nn2)N)C    		 2-{[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-8-methylquinazolin-4(3H)-one
    34275
    QDS
    ZINC000001626850    		 0 C12 H11 N3 O4 InChI=1S/C12H11N3O4/c16-6
    -10(12(18)19)15-11(17)9-5
    -13-7-3-1-2-4-8(7)14-9/h1
    -5,10,16H,6H2,(H,15,17)(H
    ,18,19)/t10-/m1/s1;
    LGAAZSQTJQTRJH-SNVBAGLBSA-N    		 O=C(O)C(NC(=O)c1nc2ccccc2nc1)CO; OC[C@@H
    ](NC(=O)c1cnc2ccccc2n1)C(O)=O; c1ccc2c(c
    1)ncc(n2)C(=O)NC(CO)C(=O)O; c1ccc2c(c1)n
    cc(n2)C(=O)N[C@H](CO)C(=O)O; OC[CH](NC(=
    O)c1cnc2ccccc2n1)C(O)=O    		 N-(quinoxalin-2-ylcarbonyl)-D-serine
    34276
    QDT
    CHEMBL4747201    		 4 C23 H23 N3 O5 InChI=1S/C23H23N3O5/c1-13
    (2)11-31-22(28)23(8-9-23)
    21-24-19-18(29-3)7-6-17(2
    6(19)25-21)14-4-5-16-15(1
    0-14)12-30-20(16)27/h4-7,
    10,13H,8-9,11-12H2,1-3H3;
    LUUUHUYQTLUIDG-UHFFFAOYSA-N    		 COc1ccc(n2nc(nc12)C3(CC3)C(=O)OCC(C)C)c4
    ccc5C(=O)OCc5c4; CC(C)COC(=O)C1(CC1)c2nc
    3c(ccc(n3n2)c4ccc5c(c4)COC5=O)OC    		 2-methylpropyl 1-[8-methoxy-5-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate
    34277
    QDU    		 2 C17 H12 F2 N2 O InChI=1S/C17H12F2N2O/c18-
    13-5-6-15(19)12(7-13)8-17
    (22)21-16-10-20-9-11-3-1-
    2-4-14(11)16/h1-7,9-10H,8
    H2,(H,21,22);
    HVJFVWJFZCGHBH-UHFFFAOYSA-N    		 Fc1ccc(F)c(CC(=O)Nc2cncc3ccccc23)c1; c1c
    cc2c(c1)cncc2NC(=O)Cc3cc(ccc3F)F; Fc1cc(
    CC(=O)Nc2cncc3ccccc32)c(F)cc1    		 2-(2,5-difluorophenyl)-N-(isoquinolin-4-yl)acetamide
    34278
    QDV
    CHEMBL4642007    		 1 C32 H38 N4 O3 S InChI=1S/C32H38N4O3S/c1-3
    2(2,3)39-31(38)36-26(19-2
    5-21-35-28-14-8-7-13-27(2
    5)28)22-40-29(18-23-10-5-
    4-6-11-23)30(37)34-17-15-
    24-12-9-16-33-20-24/h4-14
    ,16,20-21,26,29,35H,15,17
    -19,22H2,1-3H3,(H,34,37)(
    H,36,38)/t26-,29+/m0/s1;
    DCMGBSFQWSUWCW-LITSAYRRSA-N    		 CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSC(C
    c3ccccc3)C(=O)NCCc4cccnc4; CC(C)(C)OC(=O
    )N[C@@H](Cc1c[nH]c2c1cccc2)CS[C@H](Cc3cc
    ccc3)C(=O)NCCc4cccnc4; CC(C)(C)OC(=O)N[C
    H](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3
    c[nH]c4ccccc34; C(C(NC(OC(C)(C)C)=O)Cc1c
    nc2ccccc12)SC(C(=O)NCCc3cccnc3)Cc4ccccc4
    ; CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1
    )C(=O)NCCc2cccnc2)Cc3c[nH]c4ccccc34    		 tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    34279
    QDW
    CHEMBL4638471    		 1 C18 H22 N4 O4 S InChI=1S/C18H22N4O4S/c1-2
    1-6-8-27(23,24)20-15-10-1
    4(11-19-18(15)25-2)22-5-7
    -26-17-4-3-13(12-21)9-16(
    17)22/h3-4,9-11,20H,5-8,1
    2H2,1-2H3;
    GANNRSDWVBVNOE-UHFFFAOYSA-N    		 COc1ncc2cc1N[S](=O)(=O)CCN(C)Cc3ccc4OCCN
    2c4c3; CN1CCS(=O)(=O)Nc2cc(cnc2OC)N3CCOc
    4c3cc(cc4)C1    		 methoxymethyloxathiatetraazatetracyclodocosahexaenedione
    34280
    QDX    		 3 C37 H40 N8 O10 InChI=1S/C37H40N8O10/c38-
    33-43-30-26(42-34(39)45-1
    4-11-36(52,53)37(30,45)44
    -33)18-54-35(51)41-13-4-2
    -1-3-12-40-31(48)19-5-8-2
    2(32(49)50)25(15-19)29-23
    -9-6-20(46)16-27(23)55-28
    -17-21(47)7-10-24(28)29/h
    5-10,15-17,26,30,46,52-53
    H,1-4,11-14,18H2,(H2,39,4
    2)(H,40,48)(H,41,51)(H,49
    ,50)(H3,38,43,44)/t26-,30
    -,37-/m0/s1;
    QYIDXDKVZLZDCC-FLQVHQRGSA-N    		 NC=1NC2C(N=C(N)N3CCC(O)(O)C23N=1)COC(=O)
    NCCCCCCNC(=O)c1cc(C=2c3ccc(O)cc3OC3=CC(=
    O)C=CC=23)c(cc1)C(=O)O; c1cc(c(cc1C(=O)N
    CCCCCCNC(=O)OCC2C3C4(C(CCN4C(=N2)N)(O)O)
    N=C(N3)N)C5=C6C=CC(=O)C=C6Oc7c5ccc(c7)O)
    C(=O)O; NC1=N[C@@]23[C@@H](N1)[C@H](COC(
    =O)NCCCCCCNC(=O)c4ccc(C(O)=O)c(c4)C5=C6C
    =CC(=O)C=C6Oc7cc(O)ccc57)N=C(N)N2CCC3(O)
    O; c1cc(c(cc1C(=O)NCCCCCCNC(=O)OC[C@H]2[
    C@H]3[C@]4(C(CCN4C(=N2)N)(O)O)N=C(N3)N)C
    5=C6C=CC(=O)C=C6Oc7c5ccc(c7)O)C(=O)O; NC
    1=N[C]23[CH](N1)[CH](COC(=O)NCCCCCCNC(=O
    )c4ccc(C(O)=O)c(c4)C5=C6C=CC(=O)C=C6Oc7c
    c(O)ccc57)N=C(N)N2CCC3(O)O    		 (2P)-4-({6-[({[(3aS,4R,7R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methoxy}carbonyl)amino]hexyl}carbamoyl)-2-{[4aP,9(9a)P]-6-hydroxy-3-oxo-3H-xanthen-9-yl}benzoic acid
    34281
    QDY
    CHEMBL4644724    		 2 C34 H39 N3 O3 S InChI=1S/C34H39N3O3S/c1-3
    4(2,3)40-33(39)37-29(22-2
    8-16-9-15-27-14-7-8-17-30
    (27)28)24-41-31(21-25-11-
    5-4-6-12-25)32(38)36-20-1
    8-26-13-10-19-35-23-26/h4
    -17,19,23,29,31H,18,20-22
    ,24H2,1-3H3,(H,36,38)(H,3
    7,39)/t29-,31+/m1/s1;
    GBALYMNAVPEZPA-VEEOACQBSA-N    		 CC(C)(C)OC(=O)N[C@H](Cc1cccc2c1cccc2)CS[
    C@@H](Cc3ccccc3)C(=O)NCCc4cccnc4; CC(C)(
    C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3ccccc3
    )C(=O)NCCc4cccnc4; CC(C)(C)OC(=O)N[C@@H]
    (CS[C@@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3
    cccc4ccccc34; CC(C)(C)OC(=O)N[CH](CS[CH]
    (Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3cccc4cccc
    c34; C(C(NC(OC(C)(C)C)=O)Cc2c1ccccc1ccc2
    )SC(C(NCCc3cccnc3)=O)Cc4ccccc4    		 tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    34282
    QDZ
    CHEMBL4747780    		 1 C21 H21 N7 InChI=1S/C21H21N7/c1-26(2
    )12-14-11-23-28(13-14)18-
    7-9-22-21-19(18)24-20(25-
    21)16-5-4-6-17-15(16)8-10
    -27(17)3/h4-11,13H,12H2,1
    -3H3,(H,22,24,25);
    TVDTXKARIOKJSV-UHFFFAOYSA-N    		 Cn1ccc2c1cccc2c3[nH]c4c(n3)c(ccn4)n5cc(c
    n5)CN(C)C; CN(C)Cc1cnn(c1)c2ccnc3[nH]c(n
    c23)c4cccc5n(C)ccc45    		 ~{N},~{N}-dimethyl-1-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]methanamine
    34283
    QE0    		 4 C25 H34 Cl N3 O6 InChI=1S/C25H34ClN3O6/c1-
    14(2)23(22-10-15(3)28-35-
    22)25(32)29-13-18(30)12-2
    0(29)24(31)27-16(4)19-7-6
    -17(26)11-21(19)34-9-8-33
    -5/h6-7,10-11,14,16,18,20
    ,23,30H,8-9,12-13H2,1-5H3
    ,(H,27,31)/t16-,18+,20-,2
    3+/m0/s1;
    WKWHAFRANUQYKI-KZHMMYNISA-N    		 COCCOc1cc(Cl)ccc1[CH](C)NC(=O)[CH]2C[CH]
    (O)CN2C(=O)[CH](C(C)C)c3onc(C)c3; COCCOc
    1cc(Cl)ccc1[C@H](C)NC(=O)[C@@H]2C[C@@H](
    O)CN2C(=O)[C@H](C(C)C)c3onc(C)c3; Cc1cc(
    on1)[C@@H](C(C)C)C(=O)N2C[C@@H](C[C@H]2C
    (=O)N[C@@H](C)c3ccc(cc3OCCOC)Cl)O; Cc1cc
    (on1)C(C(C)C)C(=O)N2CC(CC2C(=O)NC(C)c3cc
    c(cc3OCCOC)Cl)O    		 (2~{S},4~{R})-~{N}-[(1~{S})-1-[4-chloranyl-2-(2-methoxyethoxy)phenyl]ethyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    34284
    QE2    		 2 C17 H16 F N O4 S InChI=1S/C17H16FNO4S/c18-
    13-6-8-16(15(10-13)17(20)
    21)19-24(22,23)14-7-5-11-
    3-1-2-4-12(11)9-14/h5-10,
    19H,1-4H2,(H,20,21);
    AUXOWHLXYGQIFM-UHFFFAOYSA-N    		 OC(=O)c1cc(F)ccc1N[S](=O)(=O)c2ccc3CCCCc
    3c2; c1cc(c(cc1F)C(=O)O)NS(=O)(=O)c2ccc3
    c(c2)CCCC3    		 5-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
    34285
    QE3    		 2 C16 H12 Cl N3 O InChI=1S/C16H12ClN3O/c17-
    12-5-6-13(19-9-12)7-16(21
    )20-15-10-18-8-11-3-1-2-4
    -14(11)15/h1-6,8-10H,7H2,
    (H,20,21);
    RMUFMFDOQHTPNN-UHFFFAOYSA-N    		 Clc1ccc(CC(=O)Nc2cncc3ccccc23)nc1; O=C(C
    c1ccc(Cl)cn1)Nc1cncc2ccccc21; c1ccc2c(c1
    )cncc2NC(=O)Cc3ccc(cn3)Cl    		 2-(5-chloropyridin-2-yl)-N-(isoquinolin-4-yl)acetamide
    34286
    QE4
    CHEMBL4640859    		 1 C34 H39 N3 O3 S InChI=1S/C34H39N3O3S/c1-3
    4(2,3)40-33(39)37-29(22-2
    8-16-9-15-27-14-7-8-17-30
    (27)28)24-41-31(21-25-11-
    5-4-6-12-25)32(38)36-20-1
    8-26-13-10-19-35-23-26/h4
    -17,19,23,29,31H,18,20-22
    ,24H2,1-3H3,(H,36,38)(H,3
    7,39)/t29-,31+/m0/s1;
    GBALYMNAVPEZPA-IGYGKHONSA-N    		 CC(OC(NC(CSC(Cc1ccccc1)C(=O)NCCc2cnccc2)
    Cc3cccc4c3cccc4)=O)(C)C; CC(C)(C)OC(=O)N
    [C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2
    )Cc3cccc4ccccc34; CC(C)(C)OC(=O)NC(Cc1cc
    cc2c1cccc2)CSC(Cc3ccccc3)C(=O)NCCc4cccnc
    4; CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)
    C(=O)NCCc2cccnc2)Cc3cccc4ccccc34; CC(C)(
    C)OC(=O)N[C@@H](Cc1cccc2c1cccc2)CS[C@H](
    Cc3ccccc3)C(=O)NCCc4cccnc4    		 tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    34287
    QE5
    ZINC000033047675    		 4 C15 H14 F N O4 S InChI=1S/C15H14FNO4S/c1-9
    -3-5-12(7-10(9)2)22(20,21
    )17-14-6-4-11(16)8-13(14)
    15(18)19/h3-8,17H,1-2H3,(
    H,18,19);
    FDKADOFRLAUJSY-UHFFFAOYSA-N    		 Cc1ccc(cc1C)S(=O)(=O)Nc2ccc(cc2C(=O)O)F;
    Cc1ccc(cc1C)[S](=O)(=O)Nc2ccc(F)cc2C(O)
    =O    		 2-[(3,4-dimethylphenyl)sulfonylamino]-5-fluoranyl-benzoic acid
    34288
    QE8    		 1 C14 H26 O9 InChI=1S/C14H26O9/c15-3-5
    -1-9(13(21)14(22)10(5)18)
    23-4-6-7(16)2-8(17)12(20)
    11(6)19/h5-22H,1-4H2/t5-,
    6+,7-,8-,9+,10-,11-,12-,1
    3-,14+/m1/s1;
    MMLZDIWCSZCWBQ-JKSPTNTFSA-N    		 C1[C@@H]([C@H]([C@@H]([C@@H]([C@H]1OC[C@
    H]2[C@@H](C[C@H]([C@H]([C@@H]2O)O)O)O)O)
    O)O)CO; OC[CH]1C[CH](OC[CH]2[CH](O)C[CH]
    (O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O; O
    C[C@H]1C[C@H](OC[C@H]2[C@H](O)C[C@@H](O)
    [C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@
    H]1O; C1C(C(C(C(C1OCC2C(CC(C(C2O)O)O)O)O
    )O)O)CO    		 (1~{R},2~{R},3~{R},4~{S},5~{R})-4-[[(1~{S},2~{S},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-2,3,4-tris(oxidanyl)cyclohexyl]oxymethyl]cyclohexane-1,2,3,5-tetrol
    34289
    QE9    		 4 C28 H36 N4 O6 S InChI=1S/C28H36N4O6S/c1-1
    6(2)25(24-10-17(3)31-38-2
    4)28(35)32-14-21(33)12-22
    (32)27(34)29-13-20-7-6-19
    (26-18(4)30-15-39-26)11-2
    3(20)37-9-8-36-5/h6-7,10-
    11,15-16,21-22,25,33H,8-9
    ,12-14H2,1-5H3,(H,29,34)/
    t21-,22+,25-/m1/s1;
    WWEGKLBXPISXSU-OTNCWRBYSA-N    		 Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@@H](C[
    C@H]2C(=O)NCc3ccc(cc3OCCOC)c4c(ncs4)C)O;
    COCCOc1cc(ccc1CNC(=O)[CH]2C[CH](O)CN2C(
    =O)[CH](C(C)C)c3onc(C)c3)c4scnc4C; COCCO
    c1cc(ccc1CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O
    )[C@H](C(C)C)c3onc(C)c3)c4scnc4C; Cc1cc(
    on1)C(C(C)C)C(=O)N2CC(CC2C(=O)NCc3ccc(cc
    3OCCOC)c4c(ncs4)C)O    		 (2~{S},4~{R})-~{N}-[[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    34290
    QEA
    CHEMBL4648061    		 1 C32 H38 N4 O3 S InChI=1S/C32H38N4O3S/c1-3
    2(2,3)39-31(38)36-26(19-2
    5-21-35-28-14-8-7-13-27(2
    5)28)22-40-29(18-23-10-5-
    4-6-11-23)30(37)34-17-15-
    24-12-9-16-33-20-24/h4-14
    ,16,20-21,26,29,35H,15,17
    -19,22H2,1-3H3,(H,34,37)(
    H,36,38)/t26-,29+/m1/s1;
    DCMGBSFQWSUWCW-UHSQPCAPSA-N    		 CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSC(C
    c3ccccc3)C(=O)NCCc4cccnc4; C(SC(C(=O)NCC
    c1cnccc1)Cc2ccccc2)C(Cc3cnc4c3cccc4)NC(=
    O)OC(C)(C)C; CC(C)(C)OC(=O)N[CH](CS[CH](
    Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3c[nH]c4ccc
    cc34; CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2c1c
    ccc2)CS[C@@H](Cc3ccccc3)C(=O)NCCc4cccnc4
    ; CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1cccc
    c1)C(=O)NCCc2cccnc2)Cc3c[nH]c4ccccc34    		 tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    34291
    QEB    		 3 O4 Re4 InChI=1S/4O.4Re;
    NXFRRTQSEIQUNR-UHFFFAOYSA-N    		 O12[Re]3O4[Re]1O5[Re]2O3[Re]45; O1[Re]O[
    Re]1.O2[Re]O[Re]2    		 [Re4(mu3-OH)4(CO)12]
    34292
    QEC    		 4 C22 H31 N7 O InChI=1S/C22H31N7O/c1-3-4
    -10-24-21-20-18(26-22(23)
    27-21)14-29(28-20)13-16-9
    -8-15(11-19(16)30-2)12-25
    -17-6-5-7-17/h8-9,11,14,1
    7,25H,3-7,10,12-13H2,1-2H
    3,(H3,23,24,26,27);
    CGDCRWDAYYPCJB-UHFFFAOYSA-N    		 CCCCNc1nc(N)nc2cn(Cc3ccc(CNC4CCC4)cc3OC)
    nc12; COc1cc(CNC2CCC2)ccc1Cn1cc2nc(N)nc(
    NCCCC)c2n1; CCCCNc1c2c(cn(n2)Cc3ccc(cc3O
    C)CNC4CCC4)nc(n1)N    		 N~7~-butyl-2-({4-[(cyclobutylamino)methyl]-2-methoxyphenyl}methyl)-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
    34293
    QED
    ZINC000058661202    		 3 C25 H28 N6 O9 InChI=1S/C25H28N6O9/c32-1
    9-7-1-4-16(22(19)35)23(36
    )26-10-13-29(14-11-27-24(
    37)17-5-2-8-20(33)30(17)3
    9)15-12-28-25(38)18-6-3-9
    -21(34)31(18)40/h1-9,32,3
    5,39-40H,10-15H2,(H,26,36
    )(H,27,37)(H,28,38);
    UPWYYPIMZVCQNS-UHFFFAOYSA-N    		 O=C3C=CC=C(C(=O)NCCN(CCNC(=O)c1cccc(O)c1
    O)CCNC(=O)C2=CC=CC(=O)N2O)N3O; ON1C(=O)C
    =CC=C1C(=O)NCCN(CCNC(=O)C2=CC=CC(=O)N2O)
    CCNC(=O)c3cccc(O)c3O; c1cc(c(c(c1)O)O)C(
    =O)NCCN(CCNC(=O)C2=CC=CC(=O)N2O)CCNC(=O)
    C3=CC=CC(=O)N3O    		 N,N'-{[(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl)imino]diethane-2,1-diyl}bis(1-hydroxy-6-oxo-1,6-dihydropyridine-2 -carboxamide);
    tren mono-2,3-catecholamido bis-N-hydroxypyridin-2-one-6-amide
    34294
    QEE    		 6 C15 H16 N6 O3 InChI=1S/C15H16N6O3/c1-15
    (2,3)24-14(23)10-4-5-12(1
    6-8-10)21-13(22)11(9-18-2
    1)20-7-6-17-19-20/h4-9,22
    H,1-3H3;
    XGMXSZUIWLEBQB-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)c1ccc(nc1)n2ncc(n3ccnn3)c2
    O; CC(C)(C)OC(=O)c1ccc(nc1)n2c(c(cn2)n3c
    cnn3)O    		 ~{tert}-butyl 6-[5-oxidanyl-4-(1,2,3-triazol-1-yl)pyrazol-1-yl]pyridine-3-carboxylate;
    tert-butyl 6-(5-hydroxy-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-1-yl)nicotinate
    34295
    QEF
    ZINC000008549018    		 2 C10 H9 F N2 InChI=1S/C10H9FN2/c1-6-4-
    9(12)8-5-7(11)2-3-10(8)13
    -6/h2-5H,1H3,(H2,12,13);
    PTJKTKQKAHCGDF-UHFFFAOYSA-N    		 Cc1cc(N)c2cc(F)ccc2n1; Fc1ccc2nc(C)cc(N)
    c2c1; Cc1cc(c2cc(ccc2n1)F)N    		 6-fluoro-2-methylquinolin-4-amine
    34296
    QEG
    CHEMBL3675596
    ZINC000098209333    		 1 C29 H32 N4 O6 S InChI=1S/C29H32N4O6S/c30-
    25(34)13-11-23(29(39)33-2
    2(28(31)38)12-15-27(36)37
    )32-26(35)14-8-18-6-9-20(
    10-7-18)24-16-21(17-40-24
    )19-4-2-1-3-5-19/h1-7,9-1
    0,16-17,22-23H,8,11-15H2,
    (H2,30,34)(H2,31,38)(H,32
    ,35)(H,33,39)(H,36,37)/t2
    2-,23-/m0/s1;
    KGPPRBTYRFIDAL-GOTSBHOMSA-N    		 c1ccc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)N[C@
    @H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)
    N; c1ccc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)N
    C(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)N; NC(=
    O)CC[C@H](NC(=O)CCc1ccc(cc1)c2scc(c2)c3c
    cccc3)C(=O)N[C@@H](CCC(O)=O)C(N)=O; NC(=
    O)CC[CH](NC(=O)CCc1ccc(cc1)c2scc(c2)c3cc
    ccc3)C(=O)N[CH](CCC(O)=O)C(N)=O; O=C(O)C
    CC(C(=O)N)NC(=O)C(NC(=O)CCc3ccc(c2scc(c1
    ccccc1)c2)cc3)CCC(=O)N    		 N~2~-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-glutaminyl-L-alpha-glutamine
    34297
    QEH    		 0 C26 H55 N O7 P InChI=1/C26H54NO7P/c1-5-6
    -7-8-9-10-11-12-13-14-15-
    16-17-18-19-20-26(29)32-2
    3-25(28)24-34-35(30,31)33
    -22-21-27(2,3)4/h25,28H,5
    -24H2,1-4H3/p+1/t25-/m1/s
    1/fC26H55NO7P/h30H/q+1;
    IHNKQIMGVNPMTC-LLOMDWCMDD    		 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)
    (O)OCC[N+](C)(C)C)O; O=C(OCC(O)COP(=O)(O
    CC[N+](C)(C)C)O)CCCCCCCCCCCCCCCCC; CCCCC
    CCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OC
    C[N+](C)(C)C; CCCCCCCCCCCCCCCCCC(=O)OC[C
    @@H](O)CO[P@@](O)(=O)OCC[N+](C)(C)C; CCC
    CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+]
    (C)(C)C)O    		 (7R)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE;
    L-ALPHA LYSOPHOSPHATIDYLCHOLINE,STEAROYL
    34298
    QEI
    DB14732
    ZINC000006622451    		 10 C12 H15 N5 O3 InChI=1S/C12H15N5O3/c13-1
    2-16-10-8(11(20)17-12)5(4
    -15-10)3-14-6-1-2-7(18)9(
    6)19/h1-2,4,6-7,9,14,18-1
    9H,3H2,(H4,13,15,16,17,20
    )/t6-,7-,9+/m0/s1;
    WYROLENTHWJFLR-ACLDMZEESA-N    		 c1c(c2c([nH]1)N=C(NC2=O)N)CN[C@H]3C=C[C@
    @H]([C@@H]3O)O; NC1=Nc2[nH]cc(CN[C@H]3C=
    C[C@H](O)[C@@H]3O)c2C(=O)N1; c1c(c2c([nH
    ]1)N=C(NC2=O)N)CNC3C=CC(C3O)O; NC1=Nc2[n
    H]cc(CN[CH]3C=C[CH](O)[CH]3O)c2C(=O)N1;
    O=C1c2c(cnc2N=C(N1)N)CNC3C=CC(O)C3O    		 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one;
    queuine
    34299
    QEJ
    CHEMBL1076165
    ZINC000022005601    		 0 C5 H8 N2 InChI=1S/C5H8N2/c6-4-5-2-
    1-3-7-5/h5,7H,1-3H2/t5-/m
    0/s1;
    ALSCEGDXFJIYES-YFKPBYRVSA-N    		 N#CC1NCCC1; C1CC(NC1)C#N; N#C[CH]1CCCN1;
    C1C[C@H](NC1)C#N; N#C[C@@H]1CCCN1    		 (2S)-pyrrolidine-2-carbonitrile
    34300
    QEK    		 2 C23 H19 Cl N4 O5 S InChI=1S/C23H19ClN4O5S/c1
    -13-6-9-20(17(10-13)23(30
    )31)28-34(32,33)15-8-7-14
    (18(24)11-15)12-25-22(29)
    21-16-4-2-3-5-19(16)26-27
    -21/h2-11,28H,12H2,1H3,(H
    ,25,29)(H,26,27)(H,30,31);
    NSKPBPLCHQGVNU-UHFFFAOYSA-N    		 Cc1ccc(c(c1)C(=O)O)NS(=O)(=O)c2ccc(c(c2)
    Cl)CNC(=O)c3c4ccccc4[nH]n3; Cc1ccc(N[S](
    =O)(=O)c2ccc(CNC(=O)c3n[nH]c4ccccc34)c(C
    l)c2)c(c1)C(O)=O    		 2-[[3-chloranyl-4-[(1~{H}-indazol-3-ylcarbonylamino)methyl]phenyl]sulfonylamino]-5-methyl-benzoic acid
    34301
    QEL
    CHEMBL49623
    ZINC000000014669    		 12 C21 H27 N O2 InChI=1S/C21H27NO2/c1-16(
    21(24)19-7-9-20(23)10-8-1
    9)22-13-11-18(12-14-22)15
    -17-5-3-2-4-6-17/h2-10,16
    ,18,21,23-24H,11-15H2,1H3
    /t16-,21-/m0/s1;
    UYNVMODNBIQBMV-KKSFZXQISA-N    		 CC(C(c1ccc(cc1)O)O)N2CCC(CC2)Cc3ccccc3;
    C[CH]([CH](O)c1ccc(O)cc1)N2CC[CH](CC2)Cc
    3ccccc3; OC(c1ccc(O)cc1)C(N2CCC(CC2)Cc3c
    cccc3)C; C[C@@H](C(c1ccc(cc1)O)O)N2CCC(C
    C2)Cc3ccccc3; C[C@@H]([C@H](O)c1ccc(O)cc
    1)N2CC[C@@H](CC2)Cc3ccccc3    		 4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;
    Ifenprodil
    34302
    QEM
    CHEMBL305195
    ZINC000000007042    		 14 C22 H29 N O2 InChI=1S/C22H29NO2/c1-17(
    22(25)20-7-9-21(24)10-8-2
    0)16-23-13-11-19(12-14-23
    )15-18-5-3-2-4-6-18/h2-10
    ,17,19,22,24-25H,11-16H2,
    1H3/t17-,22+/m0/s1;
    WVZSEUPGUDIELE-HTAPYJJXSA-N    		 C[CH](CN1CC[CH](CC1)Cc2ccccc2)[CH](O)c3c
    cc(O)cc3; Oc1ccc(cc1)C(O)C(CN2CCC(CC2)Cc
    3ccccc3)C; C[C@@H](CN1CC[C@H](CC1)Cc2ccc
    cc2)[C@@H](O)c3ccc(O)cc3; CC(CN1CCC(CC1)
    Cc2ccccc2)C(c3ccc(cc3)O)O; C[C@@H](CN1CC
    C(CC1)Cc2ccccc2)[C@H](c3ccc(cc3)O)O    		 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
    34303
    QEN    		 2 C17 H12 Br N O4 S InChI=1S/C17H12BrNO4S/c18
    -13-6-8-16(15(10-13)17(20
    )21)19-24(22,23)14-7-5-11
    -3-1-2-4-12(11)9-14/h1-10
    ,19H,(H,20,21);
    PWDMGXXYINBNBW-UHFFFAOYSA-N    		 OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc3cccc
    c3c2; c1ccc2cc(ccc2c1)S(=O)(=O)Nc3ccc(cc
    3C(=O)O)Br    		 5-bromanyl-2-(naphthalen-2-ylsulfonylamino)benzoic acid
    34304
    QEO
    ZINC000031983388    		 4 C17 H23 N5 O7 InChI=1S/C17H23N5O7/c18-1
    7-20-14-10(15(28)21-17)6(
    3-19-7-1-2-8(24)11(7)25)4
    -22(14)16-13(27)12(26)9(5
    -23)29-16/h1-2,4,7-9,11-1
    3,16,19,23-27H,3,5H2,(H3,
    18,20,21,28)/t7-,8-,9+,11
    +,12+,13+,16+/m0/s1;
    QQXQGKSPIMGUIZ-AEZJAUAXSA-N    		 c1c(c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)C
    O)O)O)N=C(NC2=O)N)CN[C@H]4C=C[C@@H]([C@@
    H]4O)O; NC1=Nc2n(cc(CN[CH]3C=C[CH](O)[CH
    ]3O)c2C(=O)N1)[CH]4O[CH](CO)[CH](O)[CH]4
    O; c1c(c2c(n1C3C(C(C(O3)CO)O)O)N=C(NC2=O
    )N)CNC4C=CC(C4O)O; NC1=Nc2n(cc(CN[C@H]3C
    =C[C@H](O)[C@@H]3O)c2C(=O)N1)[C@@H]4O[C@
    H](CO)[C@@H](O)[C@H]4O; OC1C=CC(NCc2cn(c
    3N=C(N)NC(=O)c32)C2OC(CO)C(O)C2O)C1O    		 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-beta-D-ribofuranosyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
    34305
    QEP    		 1 C33 H38 N4 O3 S InChI=1S/C33H38N4O3S/c1-3
    3(2,3)40-32(39)37-28(19-2
    6-14-9-13-25-12-7-8-17-29
    (25)26)22-41-23-30(36-27-
    15-5-4-6-16-27)31(38)35-2
    1-24-11-10-18-34-20-24/h4
    -18,20,28,30,36H,19,21-23
    H2,1-3H3,(H,35,38)(H,37,3
    9)/t28-,30-/m0/s1;
    HETXCPWULXTMSC-JDXGNMNLSA-N    		 CC(OC(=O)NC(CSCC(Nc1ccccc1)C(=O)NCc2cncc
    c2)Cc3cccc4c3cccc4)(C)C; CC(C)(C)OC(=O)N
    C(Cc1cccc2c1cccc2)CSCC(C(=O)NCc3cccnc3)N
    c4ccccc4; CC(C)(C)OC(=O)N[C@H](CSC[C@H](
    Nc1ccccc1)C(=O)NCc2cccnc2)Cc3cccc4ccccc3
    4; CC(C)(C)OC(=O)N[CH](CSC[CH](Nc1ccccc1
    )C(=O)NCc2cccnc2)Cc3cccc4ccccc34; CC(C)(
    C)OC(=O)N[C@@H](Cc1cccc2c1cccc2)CSC[C@@H
    ](C(=O)NCc3cccnc3)Nc4ccccc4    		 tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
    34306
    QEQ    		 6 C13 H14 N8 O2 InChI=1S/C13H14N8O2/c22-1
    3-10(20-2-1-16-18-20)8-17
    -21(13)12-7-11(14-9-15-12
    )19-3-5-23-6-4-19/h1-2,7-
    9,22H,3-6H2;
    NTIRTFLRBFAPSX-UHFFFAOYSA-N    		 c1cn(nn1)c2cnn(c2O)c3cc(ncn3)N4CCOCC4; O
    c1n(ncc1n2ccnn2)c3cc(ncn3)N4CCOCC4    		 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)pyrazol-3-ol;
    1-(6-morpholinopyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-5-ol
    34307
    QER    		 2 C17 H13 F N2 O InChI=1S/C17H13FN2O/c18-1
    4-6-3-4-12(8-14)9-17(21)2
    0-16-11-19-10-13-5-1-2-7-
    15(13)16/h1-8,10-11H,9H2,
    (H,20,21);
    IMZAGSRTOVZPED-UHFFFAOYSA-N    		 Fc1cccc(c1)CC(=O)Nc1cncc2ccccc21; c1ccc2
    c(c1)cncc2NC(=O)Cc3cccc(c3)F; Fc1cccc(CC
    (=O)Nc2cncc3ccccc23)c1    		 2-(3-fluorophenyl)-N-(isoquinolin-4-yl)acetamide
    34308
    QES    		 1 C31 H37 N5 O3 S InChI=1S/C31H37N5O3S/c1-3
    1(2,3)39-30(38)36-25(16-2
    3-19-33-27-14-8-7-13-26(2
    3)27)20-40-21-28(35-24-11
    -5-4-6-12-24)29(37)34-18-
    22-10-9-15-32-17-22/h4-15
    ,17,19,25,28,33,35H,16,18
    ,20-21H2,1-3H3,(H,34,37)(
    H,36,38)/t25-,28-/m1/s1;
    YCHZAYWZVPKZNW-LEAFIULHSA-N    		 CC(OC(NC(CSCC(C(NCc1cnccc1)=O)Nc2ccccc2)
    Cc4c3c(cccc3)nc4)=O)(C)C; CC(C)(C)OC(=O)
    NC(Cc1c[nH]c2c1cccc2)CSCC(C(=O)NCc3cccnc
    3)Nc4ccccc4; CC(C)(C)OC(=O)N[CH](CSC[CH]
    (Nc1ccccc1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccc
    cc34; CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2c1c
    ccc2)CSC[C@H](C(=O)NCc3cccnc3)Nc4ccccc4;
    CC(C)(C)OC(=O)N[C@@H](CSC[C@@H](Nc1cccc
    c1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34    		 tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
    34309
    QET    		 3 C24 H23 F6 N O6 S InChI=1S/C24H23F6NO6S/c1-
    38(33,34)17-2-3-20(36-13-
    23(26,27)24(28,29)30)18(1
    0-17)22(32)31-11-14-8-19(
    25)21(9-15(14)12-31)37-16
    -4-6-35-7-5-16/h2-3,8-10,
    16H,4-7,11-13H2,1H3;
    FARKUFWPLXRSDR-UHFFFAOYSA-N    		 C[S](=O)(=O)c1ccc(OCC(F)(F)C(F)(F)F)c(c1
    )C(=O)N2Cc3cc(F)c(OC4CCOCC4)cc3C2; CS(=O
    )(=O)c1ccc(c(c1)C(=O)N2Cc3cc(c(cc3C2)F)O
    C4CCOCC4)OCC(C(F)(F)F)(F)F    		 [5-fluoranyl-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[2,2,3,3,3-pentakis(fluoranyl)propoxy]phenyl]methanone
    34310
    QEU    		 0 C18 H26 N4 O3 InChI=1S/C18H26N4O3/c1-24
    -16-11-14-15(12-17(16)25-
    2)19-13-20-18(14)22-8-6-2
    1(7-9-22)5-3-4-10-23/h11-
    13,23H,3-10H2,1-2H3;
    AUJDIJFFUZNFMZ-UHFFFAOYSA-N    		 COc1cc2c(cc1OC)ncnc2N1CCN(CCCCO)CC1; COc
    1cc2c(cc1OC)ncnc2N3CCN(CC3)CCCCO; COc1cc
    2ncnc(N3CCN(CCCCO)CC3)c2cc1OC    		 4-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]butan-1-ol
    34311
    QEV
    CHEMBL4595560    		 1 C31 H30 Cl F N6 O4 InChI=1S/C31H30ClFN6O4/c1
    -17-6-4-8-23(37-30(41)28-
    18(2)39(16-35-28)26-9-5-7
    -22(32)27(26)33)25-14-19(
    12-13-34-25)21-11-10-20(3
    6-31(42)43-3)15-24(21)38-
    29(17)40/h5,7,9-17,23H,4,
    6,8H2,1-3H3,(H,36,42)(H,3
    7,41)(H,38,40)/t17-,23+/m
    1/s1;
    REWLFHBRHNXKCO-HXOBKFHXSA-N    		 Cc1c(ncn1c2cccc(c2F)Cl)C(=O)NC3CCCC(C(=O
    )Nc4cc(ccc4-c5ccnc3c5)NC(=O)OC)C; C2(C(C
    CCC(c3cc(c1c(cc(cc1)NC(OC)=O)N2)ccn3)NC(
    =O)c5c(n(c4c(c(Cl)ccc4)F)cn5)C)C)=O; COC
    (=O)Nc1ccc2c(NC(=O)[C@H](C)CCC[C@H](NC(=
    O)c3ncn(c3C)c4cccc(Cl)c4F)c5cc2ccn5)c1;
    Cc1c(ncn1c2cccc(c2F)Cl)C(=O)N[C@H]3CCC[C
    @H](C(=O)Nc4cc(ccc4-c5ccnc3c5)NC(=O)OC)C
    ; COC(=O)Nc1ccc2c(NC(=O)[CH](C)CCC[CH](N
    C(=O)c3ncn(c3C)c4cccc(Cl)c4F)c5cc2ccn5)c
    1    		 methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
    34312
    QEW    		 2 C20 H16 N4 O3 S InChI=1S/C20H16N4O3S/c1-2
    7-17-9-12-4-5-21-11-14(12
    )8-15(17)13-2-3-16-18(10-
    13)28-20(23-16)24-19(26)2
    2-6-7-25/h2-5,7-11H,6H2,1
    H3,(H2,22,23,24,26);
    BTOGRSOLMDUWDV-UHFFFAOYSA-N    		 COc1cc2ccncc2cc1c3ccc4nc(NC(=O)NCC=O)sc4
    c3; COc1cc2ccncc2cc1c3ccc4c(c3)sc(n4)NC(
    =O)NCC=O    		 1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea
    34313
    QEX    		 2 C18 H16 N2 O InChI=1S/C18H16N2O/c1-13-
    5-4-6-14(9-13)10-18(21)20
    -17-12-19-11-15-7-2-3-8-1
    6(15)17/h2-9,11-12H,10H2,
    1H3,(H,20,21);
    VGTLCIFBGULFDX-UHFFFAOYSA-N    		 Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1; Cc1ccc
    c(c1)CC(=O)Nc2cncc3c2cccc3; Cc1cccc(c1)C
    C(=O)Nc1cncc2ccccc21    		 N-(isoquinolin-4-yl)-2-(3-methylphenyl)acetamide
    34314
    QEY
    CHEMBL4596993    		 1 C30 H29 Cl F N7 O4 InChI=1S/C30H29ClFN7O4/c1
    -16-5-3-7-22(37-29(41)20-
    15-35-39(27(20)33)25-8-4-
    6-21(31)26(25)32)24-13-17
    (11-12-34-24)19-10-9-18(3
    6-30(42)43-2)14-23(19)38-
    28(16)40/h4,6,8-16,22H,3,
    5,7,33H2,1-2H3,(H,36,42)(
    H,37,41)(H,38,40)/t16-,22
    +/m1/s1;
    FRTBNFJMPWNSKM-ZHRRBRCNSA-N    		 COC(=O)Nc1ccc2c(NC(=O)[C@H](C)CCC[C@H](N
    C(=O)c3cnn(c3N)c4cccc(Cl)c4F)c5cc2ccn5)c
    1; COC(=O)Nc1ccc2c(NC(=O)[CH](C)CCC[CH](
    NC(=O)c3cnn(c3N)c4cccc(Cl)c4F)c5cc2ccn5)
    c1; C[C@@H]1CCC[C@@H](c2cc(ccn2)-c3ccc(c
    c3NC1=O)NC(=O)OC)NC(=O)c4cnn(c4N)c5cccc(
    c5F)Cl; CC1CCCC(c2cc(ccn2)-c3ccc(cc3NC1=
    O)NC(=O)OC)NC(=O)c4cnn(c4N)c5cccc(c5F)Cl
    ; C2(C(CCCC(c3cc(c1c(cc(cc1)NC(OC)=O)N2)
    ccn3)NC(=O)c5c(n(c4c(c(Cl)ccc4)F)nc5)N)C
    )=O    		 methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
    34315
    QEZ    		 2 C17 H16 Br N O4 S InChI=1S/C17H16BrNO4S/c18
    -13-6-8-16(15(10-13)17(20
    )21)19-24(22,23)14-7-5-11
    -3-1-2-4-12(11)9-14/h5-10
    ,19H,1-4H2,(H,20,21);
    PCBPZTPLEQENRQ-UHFFFAOYSA-N    		 OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc3CCCC
    c3c2; c1cc2c(cc1S(=O)(=O)Nc3ccc(cc3C(=O)
    O)Br)CCCC2    		 5-bromanyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
    34316
    QF0
    ZINC000002385964    		 0 C14 H15 N O2 InChI=1S/C14H15NO2/c15-13
    (9-14(16)17)8-10-5-6-11-3
    -1-2-4-12(11)7-10/h1-7,13
    H,8-9,15H2,(H,16,17)/t13-
    /m0/s1;
    WSVMIVFELRCSPA-ZDUSSCGKSA-N    		 O=C(O)CC(N)Cc1ccc2ccccc2c1; c1ccc2cc(ccc
    2c1)CC(CC(=O)O)N; c1ccc2cc(ccc2c1)C[C@@H
    ](CC(=O)O)N; N[C@H](CC(O)=O)Cc1ccc2ccccc
    2c1; N[CH](CC(O)=O)Cc1ccc2ccccc2c1    		 (3S)-3-amino-4-(naphthalen-2-yl)butanoic acid
    34317
    QF1
    CHEMBL4645862    		 2 C15 H17 Br Cl N3 O5 S2 InChI=1S/C15H17BrClN3O5S2
    /c1-26(22,23)15-18-13(8-2
    0(15)10-4-2-3-5-10)19-27(
    24,25)12-7-9(16)6-11(17)1
    4(12)21/h6-8,10,19,21H,2-
    5H2,1H3;
    ZBIVDOJYQHNICX-UHFFFAOYSA-N    		 C[S](=O)(=O)c1nc(N[S](=O)(=O)c2cc(Br)cc(
    Cl)c2O)cn1C3CCCC3; CS(=O)(=O)c1nc(cn1C2C
    CCC2)NS(=O)(=O)c3cc(cc(c3O)Cl)Br; CS(c2n
    c(cn2C1CCCC1)NS(c3cc(cc(c3O)Cl)Br)(=O)=O
    )(=O)=O    		 5-bromo-3-chloro-N-[1-cyclopentyl-2-(methylsulfonyl)-1H-imidazol-4-yl]-2-hydroxybenzene-1-sulfonamide
    34318
    QF2
    ZINC000048286063    		 2 C17 H19 N3 O5 InChI=1S/C17H19N3O5/c1-23
    -13-4-10(5-14-16(13)25-9-
    24-14)7-20(12-2-3-12)8-11
    -6-15(21)19-17(22)18-11/h
    4-6,12H,2-3,7-9H2,1H3,(H2
    ,18,19,21,22);
    PUMQGUSCXBWFJA-UHFFFAOYSA-N    		 COc1cc(cc2c1OCO2)CN(CC3=CC(=O)NC(=O)N3)C
    4CC4; COc1cc(CN(CC2=CC(=O)NC(=O)N2)C3CC3
    )cc4OCOc14    		 6-[[cyclopropyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]methyl]-1~{H}-pyrimidine-2,4-dione
    34319
    QF3    		 4 C29 H38 N4 O6 S InChI=1S/C29H38N4O6S/c1-1
    6(2)26(25-11-17(3)32-39-2
    5)29(36)33-14-21(34)13-23
    (33)28(35)31-18(4)22-8-7-
    20(27-19(5)30-15-40-27)12
    -24(22)38-10-9-37-6/h7-8,
    11-12,15-16,18,21,23,26,3
    4H,9-10,13-14H2,1-6H3,(H,
    31,35)/t18-,21+,23-,26+/m
    0/s1;
    VMVWCWSHAYNZLZ-CVGMMOOQSA-N    		 COCCOc1cc(ccc1[CH](C)NC(=O)[CH]2C[CH](O)
    CN2C(=O)[CH](C(C)C)c3onc(C)c3)c4scnc4C;
    Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@@H](C[
    C@H]2C(=O)N[C@@H](C)c3ccc(cc3OCCOC)c4c(n
    cs4)C)O; Cc1cc(on1)C(C(C)C)C(=O)N2CC(CC2
    C(=O)NC(C)c3ccc(cc3OCCOC)c4c(ncs4)C)O; C
    OCCOc1cc(ccc1[C@H](C)NC(=O)[C@@H]2C[C@@H
    ](O)CN2C(=O)[C@H](C(C)C)c3onc(C)c3)c4scn
    c4C    		 (2~{S},4~{R})-~{N}-[(1~{S})-1-[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    34320
    QF4    		 2 C23 H26 F N5 O4 S InChI=1S/C23H26FN5O4S/c24
    -34(32,29-11-9-19(10-12-2
    9)22(26)30)28-20-8-4-7-18
    (13-20)14-21(15-25)27-23(
    31)33-16-17-5-2-1-3-6-17/
    h1-8,13,19,21H,9-12,14,16
    H2,(H2,26,30)(H,27,31)/t2
    1-,34-/m0/s1;
    HBDGRYHWGNZLEM-TXRXYBTHSA-N    		 NC(=O)C1CCN(CC1)[S](F)(=O)=Nc2cccc(C[CH]
    (NC(=O)OCc3ccccc3)C#N)c2; N3(S(F)(=Nc2cc
    cc(CC(C#N)NC(=O)OCc1ccccc1)c2)=O)CCC(CC3
    )C(=O)N; c1ccc(cc1)COC(=O)N[C@@H](Cc2ccc
    c(c2)N=[S@](=O)(N3CCC(CC3)C(=O)N)F)C#N;
    NC(=O)C1CCN(CC1)[S@@](F)(=O)=Nc2cccc(C[C
    @H](NC(=O)OCc3ccccc3)C#N)c2; c1ccc(cc1)C
    OC(=O)NC(Cc2cccc(c2)N=S(=O)(N3CCC(CC3)C(
    =O)N)F)C#N    		 benzyl [(1S)-2-(3-{[(4-carbamoylpiperidin-1-yl)(fluoro)oxo-lambda~6~-sulfanylidene]amino}phenyl)-1-cyanoethyl]carbamate
    34321
    QF5    		 2 C17 H14 N2 O InChI=1S/C17H14N2O/c20-17
    (10-13-6-2-1-3-7-13)19-16
    -12-18-11-14-8-4-5-9-15(1
    4)16/h1-9,11-12H,10H2,(H,
    19,20);
    IBEFUXAVGLACIF-UHFFFAOYSA-N    		 O=C(Cc1ccccc1)Nc2cncc3ccccc23; c1ccc(cc1
    )CC(=O)Nc2cncc3c2cccc3; O=C(Cc1ccccc1)Nc
    1cncc2ccccc21    		 N-(isoquinolin-4-yl)-2-phenylacetamide
    34322
    QF6
    ZINC000014987947    		 2 C10 H10 N2 O InChI=1S/C10H10N2O/c1-13-
    9-4-2-3-7-8(11)5-6-12-10(
    7)9/h2-6H,1H3,(H2,11,12);
    QMBPJEIUEYDRGP-UHFFFAOYSA-N    		 COc1cccc2c(N)ccnc12; COc1cccc2c1nccc2N 8-methoxyquinolin-4-amine
    34323
    QF7
    CHEMBL5283593    		 4 C29 H38 F N5 O5 S InChI=1S/C29H38FN5O5S/c1-
    16-23(41-15-32-16)18-8-6-
    17(7-9-18)20(13-22(37)31-
    5)33-25(38)21-12-19(36)14
    -35(21)26(39)24(28(2,3)4)
    34-27(40)29(30)10-11-29/h
    6-9,15,19-21,24,36H,10-14
    H2,1-5H3,(H,31,37)(H,33,3
    8)(H,34,40)/t19-,20+,21+,
    24-/m1/s1;
    PTPPMFQIIPBSRV-MDAIXWLXSA-N    		 Cc1c(scn1)c2ccc(cc2)C(CC(=O)NC)NC(=O)C3C
    C(CN3C(=O)C(C(C)(C)C)NC(=O)C4(CC4)F)O; C
    NC(=O)C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[
    CH](NC(=O)C2(F)CC2)C(C)(C)C)c3ccc(cc3)c4
    scnc4C; Cc1c(scn1)c2ccc(cc2)[C@H](CC(=O)
    NC)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C
    )(C)C)NC(=O)C4(CC4)F)O; CNC(=O)C[C@H](NC
    (=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=
    O)C2(F)CC2)C(C)(C)C)c3ccc(cc3)c4scnc4C    		 (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    34324
    QF8
    CHEMBL4753097    		 1 C22 H26 N10 O InChI=1S/C22H26N10O/c1-13
    -17(26-15-6-8-24-11-15)12
    -32(29-13)19-7-9-25-22(28
    -19)27-14-4-5-18-16(10-14
    )20(21(33)23-2)30-31(18)3
    /h4-5,7,9-10,12,15,24,26H
    ,6,8,11H2,1-3H3,(H,23,33)
    (H,25,27,28)/t15-/m1/s1;
    APXVIACNUKLHFZ-OAHLLOKOSA-N    		 CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)n4cc(N[C@
    @H]5CCNC5)c(C)n4)cc12; Cc1c(cn(n1)c2ccnc
    (n2)Nc3ccc4c(c3)c(nn4C)C(=O)NC)N[C@@H]5C
    CNC5; CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)n4c
    c(N[CH]5CCNC5)c(C)n4)cc12; Cc1c(cn(n1)c2
    ccnc(n2)Nc3ccc4c(c3)c(nn4C)C(=O)NC)NC5CC
    NC5    		 ~{N},1-dimethyl-5-[[4-[3-methyl-4-[[(3~{R})-pyrrolidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
    34325
    QF9    		 1 C18 H12 Cl N3 O InChI=1S/C18H12ClN3O/c19-
    15-6-12(5-13(7-15)9-20)8-
    18(23)22-17-11-21-10-14-3
    -1-2-4-16(14)17/h1-7,10-1
    1H,8H2,(H,22,23);
    RIBHDGSWGQEONR-UHFFFAOYSA-N    		 N#Cc1cc(cc(Cl)c1)CC(=O)Nc1cncc2ccccc21;
    c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)C#N
    ; Clc1cc(CC(=O)Nc2cncc3ccccc23)cc(c1)C#N    		 2-(3-chloro-5-cyanophenyl)-N-(isoquinolin-4-yl)acetamide
    34326
    QFB
    CHEMBL4763433    		 1 C22 H26 N10 O2 InChI=1S/C22H26N10O2/c1-1
    3-27-20(21(33)24-2)18-9-1
    4(4-7-31(13)18)29-22-25-6
    -3-19(30-22)32-11-15(10-2
    6-32)28-17-5-8-34-12-16(1
    7)23/h3-4,6-7,9-11,16-17,
    28H,5,8,12,23H2,1-2H3,(H,
    24,33)(H,25,29,30)/t16-,1
    7+/m0/s1;
    OALOIHPPRINPBM-DLBZAZTESA-N    		 Cc1nc(c2n1ccc(c2)Nc3nccc(n3)n4cc(cn4)NC5
    CCOCC5N)C(=O)NC; Cc1nc(c2n1ccc(c2)Nc3ncc
    c(n3)n4cc(cn4)N[C@@H]5CCOC[C@@H]5N)C(=O)
    NC; CNC(=O)c1nc(C)n2ccc(Nc3nccc(n3)n4cc(
    N[C@@H]5CCOC[C@@H]5N)cn4)cc12; CNC(=O)c1
    nc(C)n2ccc(Nc3nccc(n3)n4cc(N[CH]5CCOC[CH
    ]5N)cn4)cc12    		 7-[[4-[4-[[(3~{R},4~{R})-3-azanyloxan-4-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]-~{N},3-dimethyl-imidazo[1,5-a]pyridine-1-carboxamide
    34327
    QFC
    CHEMBL4648616
    DB17584    		 7 C32 H30 F N5 O4 InChI=1S/C32H30FN5O4/c33-
    26-16-23(17-34)8-9-27(26)
    37-14-12-36(13-15-37)18-2
    1-4-6-22(7-5-21)20-42-29-
    3-1-2-24-25(29)19-38(32(2
    4)41)28-10-11-30(39)35-31
    (28)40/h1-9,16,28H,10-15,
    18-20H2,(H,35,39,40)/t28-
    /m0/s1;
    YTINZZFBHWSAGL-NDEPHWFRSA-N    		 Fc1cc(ccc1N2CCN(CC2)Cc3ccc(COc4cccc5C(=O
    )N(Cc45)[C@H]6CCC(=O)NC6=O)cc3)C#N; c1cc
    2c(c(c1)OCc3ccc(cc3)CN4CCN(CC4)c5ccc(cc5
    F)C#N)CN(C2=O)C6CCC(=O)NC6=O; O=C1NC(=O)
    CCC1N1Cc2c(cccc2OCc2ccc(cc2)CN2CCN(CC2)c
    2ccc(C#N)cc2F)C1=O; Fc1cc(ccc1N2CCN(CC2)
    Cc3ccc(COc4cccc5C(=O)N(Cc45)[CH]6CCC(=O)
    NC6=O)cc3)C#N; c1cc2c(c(c1)OCc3ccc(cc3)C
    N4CCN(CC4)c5ccc(cc5F)C#N)CN(C2=O)[C@H]6C
    CC(=O)NC6=O    		 Mezigdomide
    34328
    QFD    		 1 C19 H20 N2 O5 InChI=1S/C19H20N2O5/c22-1
    1-26-15-7-3-13(4-8-15)10-
    17-19(25)20-16(18(24)21-1
    7)9-12-1-5-14(23)6-2-12/h
    1-8,16-17,22-23H,9-11H2,(
    H,20,25)(H,21,24)/t16-,17
    -/m0/s1;
    XYLVFIWANSQWOX-IRXDYDNUSA-N    		 c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3c
    cc(cc3)OCO)O; OCOc1ccc(C[CH]2NC(=O)[CH](
    Cc3ccc(O)cc3)NC2=O)cc1; OCOc1ccc(C[C@@H]
    2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1; c3c
    (ccc(CC1C(NC(C(=O)N1)Cc2ccc(O)cc2)=O)c3)
    OCO; c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(
    cc3)OCO)O    		 (3S,6S)-3-{[4-(hydroxymethoxy)phenyl]methyl}-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
    34329
    QFE
    CHEMBL4740065    		 1 C23 H24 N8 O InChI=1S/C23H24N8O/c1-30-
    9-6-15-16(3-2-4-19(15)30)
    22-28-21-20(5-8-25-23(21)
    29-22)31-12-14(11-26-31)2
    7-18-7-10-32-13-17(18)24/
    h2-6,8-9,11-12,17-18,27H,
    7,10,13,24H2,1H3,(H,25,28
    ,29)/t17-,18+/m0/s1;
    MXZJNQSPLXUEQL-ZWKOTPCHSA-N    		 Cn1ccc2c1cccc2c3[nH]c4nccc(n5cc(N[C@@H]6
    CCOC[C@@H]6N)cn5)c4n3; Cn1ccc2c1cccc2c3[
    nH]c4c(n3)c(ccn4)n5cc(cn5)N[C@@H]6CCOC[C
    @@H]6N; Cn1ccc2c1cccc2c3[nH]c4c(n3)c(ccn
    4)n5cc(cn5)NC6CCOCC6N; Cn1ccc2c1cccc2c3[
    nH]c4nccc(n5cc(N[CH]6CCOC[CH]6N)cn5)c4n3    		 (3~{R},4~{R})-~{N}4-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]oxane-3,4-diamine
    34330
    QFF    		 2 C24 H28 N4 O5 S InChI=1S/C24H28N4O5S/c1-1
    3(2)21(20-9-14(3)26-33-20
    )24(31)28-11-17(29)10-19(
    28)23(30)27-32-18-7-5-16(
    6-8-18)22-15(4)25-12-34-2
    2/h5-9,12-13,17,19,21,29H
    ,10-11H2,1-4H3,(H,27,30)/
    t17-,19+,21-/m1/s1;
    JHCAFLBHJQDQTN-SLYNCCJLSA-N    		 CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)
    NOc2ccc(cc2)c3scnc3C)c4onc(C)c4; Cc1cc(o
    n1)C(C(C)C)C(=O)N2CC(CC2C(=O)NOc3ccc(cc3
    )c4c(ncs4)C)O; CC(C)[CH](C(=O)N1C[CH](O)
    C[CH]1C(=O)NOc2ccc(cc2)c3scnc3C)c4onc(C)
    c4; Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@@H
    ](C[C@H]2C(=O)NOc3ccc(cc3)c4c(ncs4)C)O    		 (2~{S},4~{R})-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-~{N}-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]-4-oxidanyl-pyrrolidine-2-carboxamide
    34331
    QFG    		 0 C16 H16 N4 O4 InChI=1S/C16H16N4O4/c17-1
    1(6-7-13(18)21)15-19-12(8
    -10-4-2-1-3-5-10)16(24)20
    (15)9-14(22)23/h1-5,8,17H
    ,6-7,9H2,(H2,18,21)(H,22,
    23)/b12-8+,17-11+;
    IGVCVMFOYFLVPY-INQCZNILSA-N    		 [H]/N=C(\CCC(=O)N)/C1=N/C(=C/c2ccccc2)/C
    (=O)N1CC(=O)O; NC(=O)CCC(=N)C1=NC(=Cc2cc
    ccc2)C(=O)N1CC(O)=O; c1ccc(cc1)C=C2C(=O)
    N(C(=N2)C(=N)CCC(=O)N)CC(=O)O; O=C1C(\N=
    C(C(=[N@H])CCC(=O)N)N1CC(=O)O)=C/c2ccccc
    2; NC(=O)CCC(=N)C1=NC(=C/c2ccccc2)/C(=O)
    N1CC(O)=O    		 {(4E)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-benzylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
    CHROMOPHORE (GLN-PHE-GLY)
    34332
    QFH
    ZINC000001731109    		 1 C5 H10 O4 InChI=1S/C5H10O4/c1-3(6)5
    (2,9)4(7)8/h3,6,9H,1-2H3,
    (H,7,8)/t3-,5-/m0/s1;
    AOWPAWLEXIYETE-UCORVYFPSA-N    		 C[C@@H]([C@@](C)(C(=O)O)O)O; C[C@H](O)[C
    @](C)(O)C(O)=O; CC(C(C)(C(=O)O)O)O; O=C(
    O)C(O)(C)C(O)C; C[CH](O)[C](C)(O)C(O)=O    		 (2S,3S)-2,3-dihydroxy-2-methylbutanoic acid
    34333
    QFI
    CHEMBL1235561
    ZINC000024854015    		 2 C29 H41 N2 O12 P S InChI=1S/C29H41N2O12PS/c1
    -19(2)15-31(45(37,38)23-1
    0-8-21(39-3)9-11-23)16-26
    (32)25(14-20-4-6-22(7-5-2
    0)42-18-44(34,35)36)30-29
    (33)43-27-17-41-28-24(27)
    12-13-40-28/h4-11,19,24-2
    8,32H,12-18H2,1-3H3,(H,30
    ,33)(H2,34,35,36)/t24-,25
    -,26+,27-,28+/m0/s1;
    VGMTVMSJTCIQMF-AJIIGFCHSA-N    		 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)
    [CH](Cc2ccc(OC[P](O)(O)=O)cc2)NC(=O)O[CH
    ]3CO[CH]4OCC[CH]34; O=S(=O)(c1ccc(OC)cc1
    )N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4
    ccc(OCP(=O)(O)O)cc4; COc1ccc(cc1)[S](=O)
    (=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OC[P
    ](O)(O)=O)cc2)NC(=O)O[C@H]3CO[C@H]4OCC[C
    @@H]34; CC(C)CN(CC(C(Cc1ccc(cc1)OCP(=O)(
    O)O)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc
    (cc4)OC; CC(C)C[N@@](C[C@H]([C@H](Cc1ccc
    (cc1)OCP(=O)(O)O)NC(=O)O[C@H]2CO[C@@H]3[
    C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC    		 ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONIC ACID
    34334
    QFJ
    ZINC000001627126    		 1 C8 H18 N O S InChI=1S/C8H18NOS/c1-5-8(
    10)11-7-6-9(2,3)4/h5-7H2,
    1-4H3/q+1;
    ILWCNQXVCCMVCY-UHFFFAOYSA-N    		 C[N+](C)(C)CCSC(CC)=O; CCC(=O)SCC[N+](C)
    (C)C    		 propionylthiocholine;
    N,N,N-trimethyl-2-(propanoylsulfanyl)ethan-1-aminium
    34335
    QFK
    CHEMBL4800498    		 1 C20 H23 N9 O InChI=1S/C20H23N9O/c1-13-
    24-18(19(30)21-2)16-9-15(
    6-8-28(13)16)25-20-22-7-5
    -17(26-20)29-12-14(10-23-
    29)11-27(3)4/h5-10,12H,11
    H2,1-4H3,(H,21,30)(H,22,2
    5,26);
    PLXRPQJOIKHDDA-UHFFFAOYSA-N    		 Cc1nc(c2n1ccc(c2)Nc3nccc(n3)n4cc(cn4)CN(
    C)C)C(=O)NC; CNC(=O)c1nc(C)n2ccc(Nc3nccc
    (n3)n4cc(CN(C)C)cn4)cc12    		 7-[[4-[4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-~{N},3-dimethyl-imidazo[1,5-a]pyridine-1-carboxamide
    34336
    QFL    		 2 C17 H13 F N2 O InChI=1S/C17H13FN2O/c18-1
    4-7-5-12(6-8-14)9-17(21)2
    0-16-11-19-10-13-3-1-2-4-
    15(13)16/h1-8,10-11H,9H2,
    (H,20,21);
    XYWOJIRBYMBSKX-UHFFFAOYSA-N    		 c1ccc2c(c1)cncc2NC(=O)Cc3ccc(cc3)F; Fc1c
    cc(CC(=O)Nc2cncc3ccccc23)cc1; Fc1ccc(cc1
    )CC(=O)Nc1cncc2ccccc21    		 2-(4-fluorophenyl)-N-(isoquinolin-4-yl)acetamide
    34337
    QFM
    CHEMBL1621172
    ZINC000004323597    		 1 C10 H11 Cl N2 S InChI=1S/C10H11ClN2S/c11-
    9-4-2-1-3-8(9)7-14-10-12-
    5-6-13-10/h1-4H,5-7H2,(H,
    12,13);
    MRKZZXDCOQKXGF-UHFFFAOYSA-N    		 C1N=C(NC1)SCc2ccccc2Cl; c1ccc(c(c1)CSC2=
    NCCN2)Cl; Clc1ccccc1CSC2=NCCN2    		 2-((2-chlorobenzyl)thio)-4,5-dihydro-1H-imidazole;
    2-{[(2-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
    34338
    QFN
    CHEMBL3650899
    ZINC000220220625    		 1 C22 H21 Cl N4 O2 InChI=1S/C22H21ClN4O2/c1-
    12-10-17(11-25(3)21(12)28
    )26-19(14-4-6-15(23)7-5-1
    4)18-13(2)24-27(16-8-9-16
    )20(18)22(26)29/h4-7,10-1
    1,16,19H,8-9H2,1-3H3/t19-
    /m1/s1;
    PXGREUPWZAUELV-LJQANCHMSA-N    		 Cc1c2c(n(n1)C3CC3)C(=O)N(C2c4ccc(cc4)Cl)
    C5=CN(C(=O)C(=C5)C)C; CN1C=C(C=C(C)C1=O)
    N2[CH](c3ccc(Cl)cc3)c4c(C)nn(C5CC5)c4C2=
    O; CN1C=C(C=C(C)C1=O)N2[C@H](c3ccc(Cl)cc
    3)c4c(C)nn(C5CC5)c4C2=O; Cc1c2c(n(n1)C3C
    C3)C(=O)N([C@@H]2c4ccc(cc4)Cl)C5=CN(C(=O
    )C(=C5)C)C    		 (4~{R})-4-(4-chlorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)-3-methyl-4~{H}-pyrrolo[3,4-c]pyrazol-6-one
    34339
    QFO
    CHEMBL5173517    		 2 C26 H34 F N7 O3 S InChI=1S/C26H34FN7O3S/c1-
    16(2)19-10-30-24(34-12-17
    (13-34)14-38(4,36)37)20-1
    1-29-23(9-18(19)20)31-22-
    5-7-28-25(32-22)33-8-6-21
    (35)26(3,27)15-33/h5,7,9-
    11,16-17,21,35H,6,8,12-15
    H2,1-4H3,(H,28,29,31,32)/
    t21-,26+/m1/s1;
    KBRHRZPPQDIMOA-RLWLMLJZSA-N    		 CC(C)c1cnc(c2c1cc(nc2)Nc3ccnc(n3)N4CCC(C
    (C4)(C)F)O)N5CC(C5)CS(=O)(=O)C; CS(=O)(=
    O)CC1CN(C1)c1ncc(C(C)C)c2cc(ncc21)Nc1nc(
    ncc1)N1CCC(O)C(C)(F)C1; CC(C)c1cnc(c2c1c
    c(nc2)Nc3ccnc(n3)N4CC[C@H]([C@@](C4)(C)F
    )O)N5CC(C5)CS(=O)(=O)C; CC(C)c1cnc(N2CC(
    C2)C[S](C)(=O)=O)c3cnc(Nc4ccnc(n4)N5CC[C
    H](O)[C](C)(F)C5)cc13; CC(C)c1cnc(N2CC(C
    2)C[S](C)(=O)=O)c3cnc(Nc4ccnc(n4)N5CC[C@
    @H](O)[C@@](C)(F)C5)cc13    		 (3S,4R)-3-fluoro-1-(4-{[8-{3-[(methanesulfonyl)methyl]azetidin-1-yl}-5-(propan-2-yl)-2,7-naphthyridin-3-yl]amino}pyrimidin-2-yl)-3-methylpiperidin-4-ol
    34340
    QFP    		 2 C8 H11 B O3 InChI=1S/C8H11BO3/c10-6-7
    -12-9(11)8-4-2-1-3-5-8/h1
    -5,10-11H,6-7H2;
    MCBDCMMJWCRCFZ-UHFFFAOYSA-N    		 OCCOB(O)c1ccccc1; B(c1ccccc1)(O)OCCO; c1
    ccccc1B(OCCO)O    		 2-hydroxyethyl hydrogen phenylboronate
    34341
    QFQ
    CHEMBL4760325    		 1 C23 H28 N10 O InChI=1S/C23H28N10O/c1-14
    -18(27-16-5-4-9-25-12-16)
    13-33(30-14)20-8-10-26-23
    (29-20)28-15-6-7-19-17(11
    -15)21(22(34)24-2)31-32(1
    9)3/h6-8,10-11,13,16,25,2
    7H,4-5,9,12H2,1-3H3,(H,24
    ,34)(H,26,28,29)/t16-/m1/
    s1;
    CGMCYALTKDQISD-MRXNPFEDSA-N    		 CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)n4cc(N[C@
    @H]5CCCNC5)c(C)n4)cc12; CNC(=O)c1nn(C)c2
    ccc(Nc3nccc(n3)n4cc(N[CH]5CCCNC5)c(C)n4)
    cc12; Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c
    (nn4C)C(=O)NC)N[C@@H]5CCCNC5; Cc1c(cn(n1
    )c2ccnc(n2)Nc3ccc4c(c3)c(nn4C)C(=O)NC)NC
    5CCCNC5    		 ~{N},1-dimethyl-5-[[4-[3-methyl-4-[[(3~{R})-piperidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
    34342
    QFR    		 4 C26 H31 N5 O4 S InChI=1S/C26H31N5O4S/c1-1
    4(2)22(21-10-15(3)29-34-2
    1)25(33)31-12-19(32)11-20
    (31)24-28-26(5,35-30-24)1
    8-8-6-17(7-9-18)23-16(4)2
    7-13-36-23/h6-10,13-14,19
    -20,22,32H,11-12H2,1-5H3,
    (H,28,30)/t19-,20+,22-,26
    -/m1/s1;
    SJWOQSNEWHFLAZ-RVNGOIKDSA-N    		 CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C2=NO
    [C@@](C)(N2)c3ccc(cc3)c4scnc4C)c5onc(C)c
    5; CC(C)[CH](C(=O)N1C[CH](O)C[CH]1C2=NO[
    C](C)(N2)c3ccc(cc3)c4scnc4C)c5onc(C)c5;
    Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@@H](C[
    C@H]2C3=NO[C@](N3)(C)c4ccc(cc4)c5c(ncs5)
    C)O; Cc1cc(on1)C(C(C)C)C(=O)N2CC(CC2C3=N
    OC(N3)(C)c4ccc(cc4)c5c(ncs5)C)O    		 (2~{R})-3-methyl-1-[(2~{S},4~{R})-2-[(5~{R})-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-4~{H}-1,2,4-oxadiazol-3-yl]-4-oxidanyl-pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
    34343
    QFS    		 1 C9 H13 B O4 InChI=1S/C9H13BO4/c1-13-9
    -4-2-3-8(7-9)10(12)14-6-5
    -11/h2-4,7,11-12H,5-6H2,1
    H3;
    ZOVRPEMVSXQSPK-UHFFFAOYSA-N    		 B(c1cccc(c1)OC)(O)OCCO; c1ccc(cc1B(OCCO)
    O)OC; COc1cccc(c1)B(O)OCCO    		 2-hydroxyethyl hydrogen (3-methoxyphenyl)boronate
    34344
    QFT
    ZINC000014007835    		 2 C6 H4 F N O3 InChI=1S/C6H4FNO3/c7-5-2-
    1-4(8(10)11)3-6(5)9/h1-3,
    9H;
    WFRLFZAMCVAQLN-UHFFFAOYSA-N    		 Oc1cc(ccc1F)[N](=O)=O; c1cc(c(cc1N(=O)=O
    )O)F    		 2-fluoranyl-5-nitro-phenol
    34345
    QFU    		 1 C18 H13 N3 O InChI=1S/C18H13N3O/c19-10
    -14-5-3-4-13(8-14)9-18(22
    )21-17-12-20-11-15-6-1-2-
    7-16(15)17/h1-8,11-12H,9H
    2,(H,21,22);
    BVFDAXUESDGGQS-UHFFFAOYSA-N    		 N#Cc1cccc(c1)CC(=O)Nc1cncc2ccccc21; O=C(
    Cc1cccc(c1)C#N)Nc2cncc3ccccc23; c1ccc2c(
    c1)cncc2NC(=O)Cc3cccc(c3)C#N    		 2-(3-cyanophenyl)-N-(isoquinolin-4-yl)acetamide
    34346
    QFV
    CHEMBL3356009
    ZINC000261508838    		 2 C31 H29 Cl N6 O3 S InChI=1S/C31H29ClN6O3S/c1
    -20-13-14-22-23(8-4-11-27
    (22)38-42(39,40)28-12-3-2
    -10-25(28)32)29(20)41-30-
    24(9-6-17-34-30)26-15-18-
    35-31(37-26)36-21-7-5-16-
    33-19-21/h2-4,6,8-15,17-1
    8,21,33,38H,5,7,16,19H2,1
    H3,(H,35,36,37)/t21-/m0/s
    1;
    XMWUCMFVDXDRDE-NRFANRHFSA-N    		 Cc1ccc2c(N[S](=O)(=O)c3ccccc3Cl)cccc2c1O
    c4ncccc4c5ccnc(N[CH]6CCCNC6)n5; c6c1c(cc
    cc1NS(c2c(cccc2)Cl)(=O)=O)c(Oc3c(cccn3)c
    4ccnc(n4)NC5CCCNC5)c(C)c6; Cc1ccc2c(N[S]
    (=O)(=O)c3ccccc3Cl)cccc2c1Oc4ncccc4c5ccn
    c(N[C@H]6CCCNC6)n5; Cc1ccc2c(c1Oc3c(cccn
    3)c4ccnc(n4)NC5CCCNC5)cccc2NS(=O)(=O)c6c
    cccc6Cl; Cc1ccc2c(c1Oc3c(cccn3)c4ccnc(n4
    )N[C@H]5CCCNC5)cccc2NS(=O)(=O)c6ccccc6Cl    		 2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide
    34347
    QFW
    ZINC000011613982    		 2 C20 H19 N O5 S InChI=1S/C20H19NO5S/c1-2-
    11-26-18-9-5-16-13-19(10-
    6-15(16)12-18)27(24,25)21
    -17-7-3-14(4-8-17)20(22)2
    3/h3-10,12-13,21H,2,11H2,
    1H3,(H,22,23);
    CXGJVZAHQVOLAT-UHFFFAOYSA-N    		 CCCOc1ccc2cc(ccc2c1)[S](=O)(=O)Nc3ccc(cc
    3)C(O)=O; CCCOc1ccc2cc(ccc2c1)S(=O)(=O)N
    c3ccc(cc3)C(=O)O    		 4-[(6-propoxynaphthalen-2-yl)sulfonylamino]benzoic acid;
    4-{[(6-propoxy-2-naphtyl)sulfonyl]amino}benzoic acid
    34348
    QFX    		 1 C17 H11 Cl N4 O InChI=1S/C17H11ClN4O/c18-
    17-20-19-15-10-11-16(21-2
    2(15)17)23-14-9-5-4-8-13(
    14)12-6-2-1-3-7-12/h1-11H;
    XWHTYUYQMHCFMT-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccccc2Oc3ccc4nnc(n4n3)Cl; Cl
    c1nnc2ccc(nn12)Oc1ccccc1c1ccccc1; Clc1nn
    c2ccc(Oc3ccccc3c4ccccc4)nn12    		 (4S)-6-[([1,1'-biphenyl]-2-yl)oxy]-3-chloro[1,2,4]triazolo[4,3-b]pyridazine
    34349
    QFY    		 2 C24 H32 Fe N6 O2 S InChI=1S/C24H32N6O2S.Fe/c
    31-22(10-2-1-9-21-23-20(1
    7-33-21)28-24(32)29-23)27
    -13-14-30(15-18-7-3-5-11-
    25-18)16-19-8-4-6-12-26-1
    9;/h3-8,11-12,20-21,23H,1
    -2,9-10,13-17H2,(H,27,31)
    (H2,28,29,32);/q;+3/t20-,
    21-,23-;/m0./s1;
    WAWFAHHVBQXZAY-XCZLHMEYSA-N    		 c1cc[n+]2c(c1)C[N+]3([Fe]2[n+]4ccccc4C3)
    CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6; c1cc[n+]
    2c(c1)C[N+]3([Fe]2[n+]4ccccc4C3)CCNC(=O)
    CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6; O=C
    (CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN3Cc4c
    ccc[n+]4[Fe][n+]5ccccc5C3; O=C(CCCC[C@@H
    ]1SC[C@@H]2NC(=O)N[C@H]12)NCCN3Cc4cccc[n
    +]4[Fe][n+]5ccccc5C3; C12NC(=O)NC1CSC2CC
    CCC(NCC[N+]43Cc6[n+]([Fe]3[n+]5c(C4)cccc
    5)cccc6)=O    		 {N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+)
    34350
    QFZ
    ZINC000001583742    		 1 C6 H F5 O InChI=1S/C6HF5O/c7-1-2(8)
    4(10)6(12)5(11)3(1)9/h12H;
    XBNGYFFABRKICK-UHFFFAOYSA-N    		 Oc1c(F)c(F)c(F)c(F)c1F; c1(c(c(c(c(c1F)F
    )F)F)F)O    		 2,3,4,5,6-pentakis(fluoranyl)phenol
    34351
    QG0
    ZINC000006519966    		 1 C11 H13 Cl N4 S InChI=1S/C11H13ClN4S/c1-2
    -16-10(14-15-11(16)17)7-1
    3-9-6-4-3-5-8(9)12/h3-6,1
    3H,2,7H2,1H3,(H,15,17);
    TWWWWNNKPGGRSE-UHFFFAOYSA-N    		 Sc1nnc(CNc2ccccc2Cl)n1CC; CCn1c(S)nnc1CN
    c2ccccc2Cl; CCn1c(nnc1S)CNc2ccccc2Cl    		 5-[(2-chloroanilino)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
    34352
    QG1    		 1 C24 H32 Fe N6 O2 S InChI=1S/C24H32N6O2S.Fe/c
    31-22(10-2-1-9-21-23-20(1
    7-33-21)28-24(32)29-23)27
    -13-14-30(15-18-7-3-5-11-
    25-18)16-19-8-4-6-12-26-1
    9;/h3-8,11-12,20-21,23H,1
    -2,9-10,13-17H2,(H,27,31)
    (H2,28,29,32);/q;+2/t20-,
    21-,23-;/m0./s1;
    JVSBDQWKOIBQHU-XCZLHMEYSA-N    		 [Fe][n+]1ccccc1CN(CCNC(=O)CCCC[CH]2SC[CH
    ]3NC(=O)N[CH]23)Cc4ccccn4; c1ccnc(c1)C[N
    +]2(Cc3cccc[n+]3[Fe]2)CCNC(=O)CCCC[C@H]4
    [C@@H]5[C@H](CS4)NC(=O)N5; [Fe][n+]1cccc
    c1CN(CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N
    [C@H]23)Cc4ccccn4; C12NC(=O)NC1CSC2CCCCC
    (NCC[N+]5(Cc3ncccc3)Cc4cccc[n+]4[Fe]5)=O
    ; c1ccnc(c1)C[N+]2(Cc3cccc[n+]3[Fe]2)CCN
    C(=O)CCCCC4C5C(CS4)NC(=O)N5    		 {5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-{[(pyridin-2-yl)methyl][(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)pentanamide}iron(2+)
    34353
    QG2    		 2 C22 H27 N O19 S2 InChI=1S/C22H27NO19S2/c1-
    7-4-12(24)39-10-5-8(2-3-9
    (7)10)38-22-17(28)16(27)1
    8(19(42-22)20(29)30)41-21
    -13(23-43(31,32)33)15(26)
    14(25)11(40-21)6-37-44(34
    ,35)36/h2-5,11,13-19,21-2
    3,25-28H,6H2,1H3,(H,29,30
    )(H,31,32,33)(H,34,35,36)
    /t11-,13-,14-,15-,16-,17-
    ,18+,19+,21-,22-/m1/s1;
    VWVHHIREMFENNG-XOAMEYKJSA-N    		 CC1=CC(=O)Oc2cc(O[C@@H]3O[C@@H]([C@@H](O
    [C@H]4O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@
    H](O)[C@H]4N[S](O)(=O)=O)[C@H](O)[C@H]3O
    )C(O)=O)ccc12; CC1=CC(=O)Oc2c1ccc(c2)OC3
    C(C(C(C(O3)C(=O)O)OC4C(C(C(C(O4)COS(=O)(
    =O)O)O)O)NS(=O)(=O)O)O)O; CC1=CC(=O)Oc2c
    c(O[CH]3O[CH]([CH](O[CH]4O[CH](CO[S](O)(
    =O)=O)[CH](O)[CH](O)[CH]4N[S](O)(=O)=O)[
    CH](O)[CH]3O)C(O)=O)ccc12; CC1=CC(=O)Oc2
    c1ccc(c2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H
    ](O3)C(=O)O)O[C@@H]4[C@@H]([C@H]([C@@H](
    [C@H](O4)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)
    O    		 (2~{S},3~{S},4~{R},5~{R},6~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-4,5-bis(oxidanyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxidanylidene-chromen-7-yl)oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid
    34354
    QG3    		 2 C17 H12 F2 N2 O InChI=1S/C17H12F2N2O/c18-
    13-5-11(6-14(19)8-13)7-17
    (22)21-16-10-20-9-12-3-1-
    2-4-15(12)16/h1-6,8-10H,7
    H2,(H,21,22);
    RXQWWUHGRJKJHB-UHFFFAOYSA-N    		 c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)F)F; F
    c1cc(F)cc(CC(=O)Nc2cncc3ccccc23)c1; Fc1c
    c(cc(F)c1)CC(=O)Nc1cncc2ccccc21    		 2-(3,5-difluorophenyl)-N-(isoquinolin-4-yl)acetamide
    34355
    QG4    		 1 C24 H33 Fe N9 O2 S InChI=1S/C24H32N6O2S.Fe.H
    N3/c31-22(10-2-1-9-21-23-
    20(17-33-21)28-24(32)29-2
    3)27-13-14-30(15-18-7-3-5
    -11-25-18)16-19-8-4-6-12-
    26-19;;1-3-2/h3-8,11-12,2
    0-21,23H,1-2,9-10,13-17H2
    ,(H,27,31)(H2,28,29,32);;
    1H/q;+4;/t20-,21-,23-;;/m
    0../s1;
    NPUCPLAKXVBABZ-VPTGAVHVSA-N    		 N=[N+]=N[Fe]1[n+]2ccccc2CN(CCNC(=O)CCCC[
    C@@H]3SC[C@@H]4NC(=O)N[C@H]34)Cc5cccc[n+
    ]15; O=C1NC2C(N1)C(SC2)CCCCC(NCC[N+]43Cc
    6[n+]([Fe]3([n+]5c(C4)cccc5)\N=[N+]=N)cc
    cc6)=O; N=[N+]=N[Fe]1[n+]2ccccc2CN(CCNC(
    =O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)Cc5cccc
    [n+]15; c1cc[n+]2c(c1)C[N+]3([Fe]2([n+]4
    ccccc4C3)N=[N+]=N)CCNC(=O)CCCCC5C6C(CS5)
    NC(=O)N6; c1cc[n+]2c(c1)C[N+]3([Fe]2([n+
    ]4ccccc4C3)N=[N+]=N)CCNC(=O)CCCC[C@H]5[C
    @@H]6[C@H](CS5)NC(=O)N6    		 {N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(triaza-1,2-dien-2-ium-1-ide-kappaN~1~)iron(4+)
    34356
    QG5
    CHEMBL3321809
    ZINC000299834742    		 2 C18 H15 N5 O2 InChI=1S/C18H15N5O2/c1-9-
    6-7-10(24)8-13(9)23-16(19
    )14(17(20)25)15-18(23)22-
    12-5-3-2-4-11(12)21-15/h2
    -8,24H,19H2,1H3,(H2,20,25
    );
    ZHMCGBRGDVCXLS-UHFFFAOYSA-N    		 Cc1ccc(cc1n2c(c(c3c2nc4ccccc4n3)C(=O)N)N
    )O; NC(=O)c1c2nc3ccccc3nc2n(c1N)c1cc(O)c
    cc1C; Cc1ccc(O)cc1n2c(N)c(C(N)=O)c3nc4cc
    ccc4nc23    		 (1M)-2-amino-1-(5-hydroxy-2-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
    34357
    QG6    		 1 C16 H28 O4 InChI=1S/C16H28O4/c1-3-7-
    12(2)8-6-11-20-16(19)14-1
    0-5-4-9-13(14)15(17)18/h1
    2-14H,3-11H2,1-2H3,(H,17,
    18)/t12-,13+,14-/m1/s1;
    LIIPZKBBDLBJSA-HZSPNIEDSA-N    		 CCC[C@@H](C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C
    (=O)O; CCC[C@@H](C)CCCOC(=O)[C@@H]1CCCC[
    C@@H]1C(O)=O; CCC[CH](C)CCCOC(=O)[CH]1CC
    CC[CH]1C(O)=O; CCCC(C)CCCOC(=O)C1CCCCC1C
    (=O)O    		 (1~{S},2~{R})-2-[(4~{R})-4-methylheptoxy]carbonylcyclohexane-1-carboxylic acid;
    MINCH
    34358
    QG7    		 6 C24 H32 N6 O2 S InChI=1S/C24H32N6O2S/c31-
    22(10-2-1-9-21-23-20(17-3
    3-21)28-24(32)29-23)27-13
    -14-30(15-18-7-3-5-11-25-
    18)16-19-8-4-6-12-26-19/h
    3-8,11-12,20-21,23H,1-2,9
    -10,13-17H2,(H,27,31)(H2,
    28,29,32)/t20-,21-,23-/m0
    /s1;
    GXLJCVSDSFWSLD-FUDKSRODSA-N    		 c1ccnc(c1)CN(CCNC(=O)CCCCC2C3C(CS2)NC(=O
    )N3)Cc4ccccn4; O=C(CCCC[C@@H]1SC[C@@H]2N
    C(=O)N[C@H]12)NCCN(Cc3ccccn3)Cc4ccccn4;
    O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(C
    c3ccccn3)Cc4ccccn4; c1ccnc(c1)CN(CCNC(=O
    )CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)Cc4
    ccccn4; C12C(NC(=O)N1)CSC2CCCCC(NCCN(Cc3
    ncccc3)Cc4ccccn4)=O    		 N-(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
    34359
    QG8
    CHEMBL2031099
    ZINC000084758148    		 2 C44 H52 N4 O6 InChI=1S/C44H52N4O6/c1-43
    (2,3)39(45-42(53)54-4)40(
    51)46-47(28-31-20-22-33(2
    3-21-31)32-16-9-6-10-17-3
    2)25-13-24-44(27-30-14-7-
    5-8-15-30)37(50)29-48(41(
    44)52)38-35-19-12-11-18-3
    4(35)26-36(38)49/h5-12,14
    -23,36-39,49-50H,13,24-29
    H2,1-4H3,(H,45,53)(H,46,5
    1)/t36-,37-,38+,39-,44+/m
    1/s1;
    YNPGDSJLNVNNFA-MIYQMFTLSA-N    		 CC(C)(C)C(C(=O)NN(CCCC1(C(CN(C1=O)C2c3cc
    ccc3CC2O)O)Cc4ccccc4)Cc5ccc(cc5)c6ccccc6
    )NC(=O)OC; COC(=O)N[C@H](C(=O)NN(CCC[C@]
    1(Cc2ccccc2)[C@H](O)CN([C@@H]3[C@H](O)Cc
    4ccccc34)C1=O)Cc5ccc(cc5)c6ccccc6)C(C)(C
    )C; O=C(OC)NC(C(=O)NN(Cc2ccc(c1ccccc1)cc
    2)CCCC5(C(=O)N(C4c3c(cccc3)CC4O)CC5O)Cc6
    ccccc6)C(C)(C)C; COC(=O)N[CH](C(=O)NN(CC
    C[C]1(Cc2ccccc2)[CH](O)CN([CH]3[CH](O)Cc
    4ccccc34)C1=O)Cc5ccc(cc5)c6ccccc6)C(C)(C
    )C; CC(C)(C)[C@@H](C(=O)NN(CCC[C@@]1([C@
    @H](CN(C1=O)[C@H]2c3ccccc3C[C@H]2O)O)Cc4
    ccccc4)Cc5ccc(cc5)c6ccccc6)NC(=O)OC    		 METHYL ((S)-1-(2-([1,1'-BIPHENYL]-4-YLMETHYL)-2-(3-((3S,4S)-3-BENZYL-4-HYDROXY-1-((1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)-2-OXOPYRROLIDIN-3-YL)PROPYL)HYDRAZINYL)-3,3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE
    34360
    QG9
    CHEMBL2031101
    ZINC000084669157    		 2 C43 H51 N5 O6 InChI=1S/C43H51N5O6/c1-42
    (2,3)38(45-41(53)54-4)39(
    51)46-47(27-30-15-17-31(1
    8-16-30)32-19-22-44-23-20
    -32)24-10-21-43(26-29-11-
    6-5-7-12-29)36(50)28-48(4
    0(43)52)37-34-14-9-8-13-3
    3(34)25-35(37)49/h5-9,11-
    20,22-23,35-38,49-50H,10,
    21,24-28H2,1-4H3,(H,45,53
    )(H,46,51)/t35-,36-,37+,3
    8-,43+/m1/s1;
    ZKMZXBMNTSRUBW-NPHQGNLKSA-N    		 CC(C)(C)C(C(=O)NN(CCCC1(C(CN(C1=O)C2c3cc
    ccc3CC2O)O)Cc4ccccc4)Cc5ccc(cc5)c6ccncc6
    )NC(=O)OC; COC(=O)N[C@H](C(=O)NN(CCC[C@]
    1(Cc2ccccc2)[C@H](O)CN([C@@H]3[C@H](O)Cc
    4ccccc34)C1=O)Cc5ccc(cc5)c6ccncc6)C(C)(C
    )C; O=C(OC)NC(C(=O)NN(Cc2ccc(c1ccncc1)cc
    2)CCCC5(C(=O)N(C4c3c(cccc3)CC4O)CC5O)Cc6
    ccccc6)C(C)(C)C; COC(=O)N[CH](C(=O)NN(CC
    C[C]1(Cc2ccccc2)[CH](O)CN([CH]3[CH](O)Cc
    4ccccc34)C1=O)Cc5ccc(cc5)c6ccncc6)C(C)(C
    )C; CC(C)(C)[C@@H](C(=O)NN(CCC[C@@]1([C@
    @H](CN(C1=O)[C@H]2c3ccccc3C[C@H]2O)O)Cc4
    ccccc4)Cc5ccc(cc5)c6ccncc6)NC(=O)OC    		 METHYL ((S)-1-(2-(3-((3S,4S)-3-BENZYL-4-HYDROXY-1-((1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)-2-OXOPYRROLIDIN-3-YL)PROPYL)-2-(4-(PYRIDIN-4-YL)BENZYL)HYDRAZINYL)-3,3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE
    34361
    QGA
    ZINC000016052245    		 1 C17 H33 N O7 InChI=1S/C17H33NO7/c19-9-
    8-18(10-13(21)16(24)17(25
    )14(22)11-20)15(23)7-6-12
    -4-2-1-3-5-12/h12-14,16-1
    7,19-22,24-25H,1-11H2/t13
    -,14+,16-,17+/m0/s1;
    AHJZPLOICPCLQM-HDEZJCGLSA-N    		 C1CCC(CC1)CCC(=O)N(CCO)C[C@@H]([C@@H]([C
    @@H]([C@@H](CO)O)O)O)O; O=C(N(CC(O)C(O)C
    (O)C(O)CO)CCO)CCC1CCCCC1; OCCN(C[CH](O)[
    CH](O)[CH](O)[CH](O)CO)C(=O)CCC1CCCCC1;
    C1CCC(CC1)CCC(=O)N(CCO)CC(C(C(C(CO)O)O)O
    )O; OCCN(C[C@H](O)[C@H](O)[C@H](O)[C@H](
    O)CO)C(=O)CCC1CCCCC1    		 1-[(3-CYCLOHEXYLPROPANOYL)(2-HYDROXYETHYL)AMINO]-1-DEOXY-D-ALLITOL
    34362
    QGB
    CHEMBL4788866
    DB18065    		 6 C19 H27 Cl N6 O InChI=1S/C19H27ClN6O/c1-1
    3-11-26(17(12-27-13)10-14
    -2-4-15(20)5-3-14)16-6-8-
    25(9-7-16)19-22-18(21)23-
    24-19/h2-5,13,16-17H,6-12
    H2,1H3,(H3,21,22,23,24)/t
    13-,17-/m0/s1;
    STWVLEKJQQRGMO-GUYCJALGSA-N    		 C[C@H]1CN(C2CCN(CC2)c3[nH]nc(N)n3)[C@H](
    CO1)Cc4ccc(Cl)cc4; CC1CN(C(CO1)Cc2ccc(cc
    2)Cl)C3CCN(CC3)c4[nH]nc(n4)N; C[CH]1CN(C
    2CCN(CC2)c3[nH]nc(N)n3)[CH](CO1)Cc4ccc(C
    l)cc4; C[C@H]1CN([C@H](CO1)Cc2ccc(cc2)Cl
    )C3CCN(CC3)c4[nH]nc(n4)N    		 5-(4-((2S,5S)-5-(4-chlorobenzyl)-2-methylmorpholino)piperidin-1-yl)-4H-1,2,4-triazol-3-amine;
    5-[4-[(2~{S},5~{S})-5-[(4-chlorophenyl)methyl]-2-methyl-morpholin-4-yl]piperidin-1-yl]-1~{H}-1,2,4-triazol-3-amine
    34363
    QGC    		 2 C22 H19 Cl N6 O InChI=1S/C22H19ClN6O/c23-
    15-5-6-20-18(9-15)17(7-8-
    29(20)12-21-25-13-26-28-2
    1)22(30)27-19-11-24-10-14
    -3-1-2-4-16(14)19/h1-6,9-
    11,13,17H,7-8,12H2,(H,27,
    30)(H,25,26,28)/t17-/m1/s
    1;
    OGUUARWRDDBIAJ-QGZVFWFLSA-N    		 Clc1ccc2c(c1)C(CCN2Cc1nnc[NH]1)C(=O)Nc1c
    ncc2ccccc21; c1ccc2c(c1)cncc2NC(=O)[C@@H
    ]3CCN(c4c3cc(cc4)Cl)Cc5[nH]cnn5; c1ccc2c
    (c1)cncc2NC(=O)C3CCN(c4c3cc(cc4)Cl)Cc5[n
    H]cnn5; Clc1ccc2N(CC[C@@H](C(=O)Nc3cncc4
    ccccc34)c2c1)Cc5[nH]cnn5; Clc1ccc2N(CC[C
    H](C(=O)Nc3cncc4ccccc34)c2c1)Cc5[nH]cnn5    		 (4R)-6-chloro-N-(isoquinolin-4-yl)-1-[(4H-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
    34364
    QGD
    ZINC000169629057    		 0 C40 H80 N O9 P InChI=1S/C40H80NO9P/c1-3-
    5-7-9-11-13-15-16-17-18-1
    9-20-21-23-25-27-29-31-33
    -47-34-37(35-48-51(45,46)
    49-36-38(41)40(43)44)50-3
    9(42)32-30-28-26-24-22-14
    -12-10-8-6-4-2/h37-38H,3-
    36,41H2,1-2H3,(H,43,44)(H
    ,45,46)/t37-,38+/m1/s1;
    FQGGGDDJZMNTTN-AMAPPZPBSA-N    		 C(O)(C(COP(OCC(COCCCCCCCCCCCCCCCCCCCC)OC
    (=O)CCCCCCCCCCCCC)(=O)O)N)=O; CCCCCCCCCC
    CCCCCCCCCCOC[C@H](CO[P](O)(=O)OC[C@H](N)
    C(O)=O)OC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCC
    CCCCCCCCOCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O
    )CCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCOC[C
    @H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CC
    CCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCOC[CH](
    CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCC
    CCCCCCC    		 O-{(R)-hydroxy[(2R)-3-(icosyloxy)-2-(tetradecanoyloxy)propoxy]phosphoryl}-L-serine
    34365
    QGE
    CHEMBL2030687
    ZINC000000178273    		 1 C18 H17 N O4 S InChI=1S/C18H17NO4S/c1-4-
    5-12-6-13-16(7-15(12)23-1
    1(3)20)22-8-14(17(13)21)1
    8-19-10(2)9-24-18/h6-9H,4
    -5H2,1-3H3;
    FVMKJEVPLWCLMC-UHFFFAOYSA-N    		 CCCc1cc2C(=O)C(=COc2cc1OC(C)=O)c3scc(C)n
    3; CCCc1cc2c(cc1OC(=O)C)OC=C(C2=O)c3nc(c
    s3)C    		 [3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate
    34366
    QGF
    CHEMBL1615186
    ZINC000064744198    		 2 C23 H29 Cl2 F N4 O5 S InChI=1S/C23H29Cl2FN4O5S/
    c1-16(22-27-11-19(26)12-2
    8-22)10-23(2,30(32)15-31)
    14-36(33,34)29-7-5-20(6-8
    -29)35-13-17-3-4-18(24)9-
    21(17)25/h3-4,9,11-12,15-
    16,20,32H,5-8,10,13-14H2,
    1-2H3/t16-,23-/m0/s1;
    YSYXAGMNRKARQB-HJPURHCSSA-N    		 C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CC1)OC
    c2ccc(cc2Cl)Cl)N(C=O)O)c3ncc(cn3)F; CC(C
    C(C)(CS(=O)(=O)N1CCC(CC1)OCc2ccc(cc2Cl)C
    l)N(C=O)O)c3ncc(cn3)F; O=S(=O)(N2CCC(OCc
    1ccc(Cl)cc1Cl)CC2)CC(N(O)C=O)(C)CC(c3ncc
    (F)cn3)C; C[CH](C[C](C)(C[S](=O)(=O)N1CC
    [CH](CC1)OCc2ccc(Cl)cc2Cl)N(O)C=O)c3ncc(
    F)cn3; C[C@@H](C[C@@](C)(C[S](=O)(=O)N1C
    C[C@@H](CC1)OCc2ccc(Cl)cc2Cl)N(O)C=O)c3n
    cc(F)cn3    		 N-[(2S,4S)-1-({4-[(2,4-dichlorobenzyl)oxy]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2-yl]-N-hydroxyformamide
    34367
    QGG
    CHEMBL227990
    ZINC000003972703    		 7 C15 H16 Cl N5 O4 S InChI=1S/C15H16ClN5O4S/c1
    6-11-7-19-13(20-15(17)18)
    10-6-8(3-4-9(10)11)26(24,
    25)21-5-1-2-12(21)14(22)2
    3/h3-4,6-7,12H,1-2,5H2,(H
    ,22,23)(H4,17,18,19,20)/t
    12-/m1/s1;
    MWEYSFQTTAFUFL-GFCCVEGCSA-N    		 c1cc2c(cc1S(=O)(=O)N3CCCC3C(=O)O)c(ncc2C
    l)N=C(N)N; c1cc2c(cc1S(=O)(=O)N3CCC[C@@H
    ]3C(=O)O)c(ncc2Cl)N=C(N)N; O=C(O)C3N(S(=
    O)(=O)c2cc1c(/N=C(\N)N)ncc(Cl)c1cc2)CCC3
    ; NC(N)=Nc1ncc(Cl)c2ccc(cc12)[S](=O)(=O)
    N3CCC[CH]3C(O)=O; NC(N)=Nc1ncc(Cl)c2ccc(
    cc12)[S](=O)(=O)N3CCC[C@@H]3C(O)=O    		 1-({4-CHLORO-1-[(DIAMINOMETHYLIDENE)AMINO]ISOQUINOLIN-7-YL}SULFONYL)-D-PROLINE
    34368
    QGH
    ZINC000019735187    		 1 C12 H14 N2 InChI=1S/C12H14N2/c1-8-12
    -10(6-7-13-8)9-4-2-3-5-11
    (9)14-12/h2-5,8,13-14H,6-
    7H2,1H3/t8-/m1/s1;
    LPIJOZBIVDCQTE-MRVPVSSYSA-N    		 C[C@H]1NCCc2c1[nH]c3ccccc23; CC1c2c(c3cc
    ccc3[nH]2)CCN1; C[C@@H]1c2c(c3ccccc3[nH]
    2)CCN1; C[CH]1NCCc2c1[nH]c3ccccc23    		 (1~{R})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
    34369
    QGI
    CHEMBL5199076    		 2 C18 H20 N4 O2 InChI=1S/C18H20N4O2/c1-8-
    5-6-13(23)10(3)15(8)22-16
    (19)14(17(20)24)12-7-9(2)
    11(4)21-18(12)22/h5-7,23H
    ,19H2,1-4H3,(H2,20,24);
    ARBRHWRTXPWZGN-UHFFFAOYSA-N    		 NC(=O)c1c2cc(C)c(C)nc2n(c1N)c1c(C)ccc(O)
    c1C; Cc1cc2c(nc1C)n(c(N)c2C(N)=O)c3c(C)c
    cc(O)c3C; Cc1ccc(c(c1n2c(c(c3c2nc(c(c3)C
    )C)C(=O)N)N)C)O    		 (1P)-2-amino-1-(3-hydroxy-2,6-dimethylphenyl)-5,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
    34370
    QGJ    		 0 C19 H24 N3 O9 P InChI=1S/C19H24N3O9P/c23-
    14-9-16(31-15(14)11-30-32
    (27,28)29)22-10-13(18(25)
    21-19(22)26)17(24)20-8-4-
    7-12-5-2-1-3-6-12/h1-3,5-
    6,10,14-16,23H,4,7-9,11H2
    ,(H,20,24)(H,21,25,26)(H2
    ,27,28,29)/t14-,15-,16-/m
    1/s1;
    HDAALGCFEARBOF-BZUAXINKSA-N    		 C1(CC(C(COP(=O)(O)O)O1)O)N2C(=O)NC(C(=C2
    )C(NCCCc3ccccc3)=O)=O; O[CH]1C[CH](O[CH]
    1CO[P](O)(O)=O)N2C=C(C(=O)NCCCc3ccccc3)C
    (=O)NC2=O; c1ccc(cc1)CCCNC(=O)C2=CN(C(=O
    )NC2=O)[C@H]3C[C@H]([C@H](O3)COP(=O)(O)O
    )O; c1ccc(cc1)CCCNC(=O)C2=CN(C(=O)NC2=O)
    C3CC(C(O3)COP(=O)(O)O)O; O[C@@H]1C[C@@H]
    (O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NCCCc3
    ccccc3)C(=O)NC2=O    		 1-(2-deoxy-5-O-phosphono-beta-D-threo-pentofuranosyl)-2,4-dioxo-N-(3-phenylpropyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
    34371
    QGK
    ZINC000019735186    		 1 C12 H14 N2 InChI=1S/C12H14N2/c1-8-12
    -10(6-7-13-8)9-4-2-3-5-11
    (9)14-12/h2-5,8,13-14H,6-
    7H2,1H3/t8-/m0/s1;
    LPIJOZBIVDCQTE-QMMMGPOBSA-N    		 C[C@H]1c2c(c3ccccc3[nH]2)CCN1; C[C@@H]1N
    CCc2c1[nH]c3ccccc23; CC1c2c(c3ccccc3[nH]
    2)CCN1; C[CH]1NCCc2c1[nH]c3ccccc23    		 (1~{S})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
    34372
    QGL
    ZINC000001529634    		 4 C16 H22 O4 InChI=1S/C16H22O4/c1-3-5-
    8-12(4-2)11-20-16(19)14-1
    0-7-6-9-13(14)15(17)18/h6
    -7,9-10,12H,3-5,8,11H2,1-
    2H3,(H,17,18)/t12-/m0/s1;
    DJDSLBVSSOQSLW-LBPRGKRZSA-N    		 CCCC[C@H](CC)COC(=O)c1ccccc1C(=O)O; CCCC
    C(CC)COC(=O)c1ccccc1C(=O)O; CCCC[CH](CC)
    COC(=O)c1ccccc1C(O)=O; CCCC[C@H](CC)COC(
    =O)c1ccccc1C(O)=O    		 2-[(2~{S})-2-ethylhexoxy]carbonylbenzoic acid;
    MEHP
    34373
    QGM
    CHEMBL287327
    ZINC000000597480    		 8 C17 H15 Cl2 N3 O3 InChI=1S/C17H15Cl2N3O3/c1
    8-9-6-11(19)15-12(7-9)21-
    14(16(23)24)8-13(15)22-17
    (25)20-10-4-2-1-3-5-10/h1
    -7,13-14,21H,8H2,(H,23,24
    )(H2,20,22,25)/t13-,14+/m
    0/s1;
    UCKHICKHGAOGAP-UONOGXRCSA-N    		 c1ccc(cc1)NC(=O)NC2CC(Nc3c2c(cc(c3)Cl)Cl
    )C(=O)O; OC(=O)[C@H]1C[C@H](NC(=O)Nc2ccc
    cc2)c3c(Cl)cc(Cl)cc3N1; c1ccc(cc1)NC(=O)
    N[C@H]2C[C@@H](Nc3c2c(cc(c3)Cl)Cl)C(=O)O
    ; N1c3c(C(CC1C(O)=O)NC(Nc2ccccc2)=O)c(cc
    (c3)Cl)Cl; OC(=O)[CH]1C[CH](NC(=O)Nc2ccc
    cc2)c3c(Cl)cc(Cl)cc3N1    		 (2R,4S)-5,7-dichloro-4-[(phenylcarbamoyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
    34374
    QGN
    CHEMBL197512
    ZINC000013674785    		 1 C7 H9 N5 InChI=1S/C7H9N5/c1-3-4(2)
    9-11-7-5(3)6(8)10-12-7/h1
    -2H3,(H3,8,10,11,12);
    RVIXOTSPJLNAEI-UHFFFAOYSA-N    		 Cc1nnc2[nH]nc(N)c2c1C; Cc1c(nnc2c1c(n[nH
    ]2)N)C    		 4,5-dimethyl-1~{H}-pyrazolo[3,4-c]pyridazin-3-amine
    34375
    QGO    		 2 C23 H22 Cl N3 O3 InChI=1S/C23H22ClN3O3/c1-
    27(2)21(28)12-23(9-10-30-
    20-8-7-16(24)11-18(20)23)
    22(29)26-19-14-25-13-15-5
    -3-4-6-17(15)19/h3-8,11,1
    3-14H,9-10,12H2,1-2H3,(H,
    26,29)/t23-/m0/s1;
    KPAUUUFZYYGHRE-QHCPKHFHSA-N    		 CN(C)C(=O)C[C@]1(CCOc2ccc(Cl)cc12)C(=O)N
    c3cncc4ccccc34; CN(C)C(=O)CC1(CCOc2ccc(C
    l)cc21)C(=O)Nc1cncc2ccccc21; CN(C)C(=O)C
    [C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc
    cc4; CN(C)C(=O)C[C]1(CCOc2ccc(Cl)cc12)C(
    =O)Nc3cncc4ccccc34; CN(C)C(=O)CC1(CCOc2c
    1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4    		 (4S)-6-chloro-4-[2-(dimethylamino)-2-oxoethyl]-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34376
    QGP
    CHEMBL409024
    ZINC000002581411    		 9 C16 H16 Cl2 N O6 P InChI=1S/C16H16Cl2NO6P/c1
    7-11-1-2-12(13(18)6-11)8-
    3-9(5-14(19)16(21)22)15(2
    0)10(4-8)7-26(23,24)25/h1
    -4,6,14,20H,5,7,19H2,(H,2
    1,22)(H2,23,24,25)/t14-/m
    0/s1;
    NYZFUZCCDOSQBG-AWEZNQCLSA-N    		 N[CH](Cc1cc(cc(C[P](O)(O)=O)c1O)c2ccc(Cl
    )cc2Cl)C(O)=O; N[C@@H](Cc1cc(cc(C[P](O)(
    O)=O)c1O)c2ccc(Cl)cc2Cl)C(O)=O; c2(c(CP(
    O)(=O)O)cc(c1c(cc(Cl)cc1)Cl)cc2CC(N)C(O)
    =O)O; c1cc(c(cc1Cl)Cl)c2cc(c(c(c2)CP(=O)
    (O)O)O)CC(C(=O)O)N; c1cc(c(cc1Cl)Cl)c2cc
    (c(c(c2)CP(=O)(O)O)O)C[C@@H](C(=O)O)N    		 (2S)-2-amino-3-[2',4'-dichloro-4-hydroxy-5-(phosphonomethyl)biphenyl-3-yl]propanoic acid
    34377
    QGQ
    CHEMBL5219547
    ZINC000011903004    		 1 C11 H13 N3 O S InChI=1S/C11H13N3OS/c1-7-
    4-11(13-6-12-7)16-5-10-8(
    2)14-15-9(10)3/h4,6H,5H2,
    1-3H3;
    ROKHJFVYDKKVDA-UHFFFAOYSA-N    		 Cc1cc(ncn1)SCc2c(noc2C)C; Cc1onc(C)c1CSc
    2cc(C)ncn2    		 3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole
    34378
    QGR
    CHEMBL5185146    		 2 C19 H16 Br N5 O2 InChI=1S/C19H16BrN5O2/c1-
    8-3-6-13(26)9(2)16(8)25-1
    7(21)14(18(22)27)15-19(25
    )24-11-5-4-10(20)7-12(11)
    23-15/h3-7,26H,21H2,1-2H3
    ,(H2,22,27);
    UYWAHTTZGWQUAI-UHFFFAOYSA-N    		 Cc1ccc(c(c1n2c(c(c3c2nc4ccc(cc4n3)Br)C(=
    O)N)N)C)O; Cc1ccc(O)c(C)c1n2c(N)c(C(N)=O
    )c3nc4cc(Br)ccc4nc23; NC(=O)c1c2nc3cc(Br
    )ccc3nc2n(c1N)c1c(C)ccc(O)c1C    		 (1P)-2-amino-6-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
    34379
    QGS
    CHEMBL4637027    		 1 C28 H28 N2 O4 InChI=1S/C28H28N2O4/c1-16
    (2)19-10-20(18-6-7-26-23(
    13-18)24(29)15-34-26)12-2
    1(11-19)25(31)14-30-9-8-1
    7-4-3-5-22(27(17)30)28(32
    )33/h3-13,16,24-25,31H,14
    -15,29H2,1-2H3,(H,32,33)/
    t24-,25-/m1/s1;
    GOERAAJVARXHDP-JWQCQUIFSA-N    		 CC(C)c1cc(cc(c1)c2ccc3OC[C@@H](N)c3c2)[C
    @H](O)Cn4ccc5cccc(C(O)=O)c45; c1n(c2c(cc
    cc2c1)C(O)=O)CC(c5cc(c4ccc3c(C(CO3)N)c4)
    cc(c5)C(C)C)O; CC(C)c1cc(cc(c1)[C@@H](Cn
    2ccc3c2c(ccc3)C(=O)O)O)c4ccc5c(c4)[C@@H]
    (CO5)N; CC(C)c1cc(cc(c1)C(Cn2ccc3c2c(ccc
    3)C(=O)O)O)c4ccc5c(c4)C(CO5)N; CC(C)c1cc
    (cc(c1)c2ccc3OC[CH](N)c3c2)[CH](O)Cn4ccc
    5cccc(C(O)=O)c45    		 1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid
    34380
    QGT    		 2 C14 H29 N S InChI=1S/C14H29NS/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    5-14-16/h14H,2-13H2,1H3,(
    H,15,16);
    QJLABHJQAGUEGP-UHFFFAOYSA-N    		 CCCCCCCCCCCCCNC=S ~{N}-tridecylmethanethioamide;
    Tetradecyl-1-isothiocyanate (reacted form);
    TITC (reacted form)
    34381
    QGV
    CHEMBL4643853
    ZINC000006820310    		 4 C19 H14 N4 O2 InChI=1S/C19H14N4O2/c1-12
    -15-10-13(18(25)14-6-2-3-
    7-16(14)24)11-21-19(15)23
    (22-12)17-8-4-5-9-20-17/h
    2-11,24H,1H3;
    LFBMVPHWBALPPW-UHFFFAOYSA-N    		 n2cc(cc3c(C)nn(c1ncccc1)c23)C(=O)c4ccccc
    4O; Cc1nn(c2ccccn2)c3ncc(cc13)C(=O)c4ccc
    cc4O; Cc1c2cc(cnc2n(n1)c3ccccn3)C(=O)c4c
    cccc4O    		 (2-hydroxyphenyl)[3-methyl-1-(pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]methanone
    34382
    QGW
    ZINC000000630421    		 1 C19 H19 N O4 S InChI=1S/C19H19NO4S/c1-5-
    6-13-7-14-16(8-15(13)24-1
    2(4)21)23-11(3)17(18(14)2
    2)19-20-10(2)9-25-19/h7-9
    H,5-6H2,1-4H3;
    NVGMNXGIQPMJSN-UHFFFAOYSA-N    		 CCCc1cc2c(cc1OC(=O)C)OC(=C(C2=O)c3nc(cs3
    )C)C; CCCc1cc2C(=O)C(=C(C)Oc2cc1OC(C)=O)
    c3scc(C)n3    		 [2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate
    34383
    QGX    		 2 C17 H13 Cl2 N3 O InChI=1S/C17H13Cl2N3O/c18
    -13-6-5-10(7-14(13)19)16(
    20)17(23)22-15-9-21-8-11-
    3-1-2-4-12(11)15/h1-9,16H
    ,20H2,(H,22,23)/t16-/m1/s
    1;
    WYMRTHFDSBYEJI-MRXNPFEDSA-N    		 Clc1ccc(cc1Cl)C(N)C(=O)Nc1cncc2ccccc21;
    N[CH](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl
    )c3; c1ccc2c(c1)cncc2NC(=O)[C@@H](c3ccc(
    c(c3)Cl)Cl)N; c1ccc2c(c1)cncc2NC(=O)C(c3
    ccc(c(c3)Cl)Cl)N; N[C@@H](C(=O)Nc1cncc2c
    cccc12)c3ccc(Cl)c(Cl)c3    		 (2R)-2-amino-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)acetamide
    34384
    QGY
    CHEMBL5181222    		 2 C19 H16 Br N5 O2 InChI=1S/C19H16BrN5O2/c1-
    8-6-7-12(26)9(2)16(8)25-1
    7(21)13(18(22)27)15-19(25
    )23-11-5-3-4-10(20)14(11)
    24-15/h3-7,26H,21H2,1-2H3
    ,(H2,22,27);
    KZBOZXNEKFYHQT-UHFFFAOYSA-N    		 Cc1ccc(O)c(C)c1n2c(N)c(C(N)=O)c3nc4c(Br)
    cccc4nc23; Cc1ccc(c(c1n2c(c(c3c2nc4cccc(
    c4n3)Br)C(=O)N)N)C)O; NC(=O)c1c2nc3c(Br)
    cccc3nc2n(c1N)c1c(C)ccc(O)c1C    		 (1P)-2-amino-5-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
    34385
    QGZ
    CHEMBL4865680    		 1 C19 H17 N3 O4 S InChI=1S/C19H17N3O4S/c23-
    19(24)17-12-20-22(18(17)1
    3-9-10-13)15-6-4-5-14(11-
    15)21-27(25,26)16-7-2-1-3
    -8-16/h1-8,11-13,21H,9-10
    H2,(H,23,24);
    IDKJYWWTGIDTLE-UHFFFAOYSA-N    		 OC(=O)c1cnn(c2cccc(N[S](=O)(=O)c3ccccc3)
    c2)c1C4CC4; c1ccc(cc1)S(=O)(=O)Nc2cccc(c
    2)n3c(c(cn3)C(=O)O)C4CC4    		 5-cyclopropyl-1-[3-(phenylsulfonylamino)phenyl]pyrazole-4-carboxylic acid
    34386
    QH0    		 1 C22 H32 N4 O6 InChI=1S/C22H32N4O6/c1-15
    (2)12-19(25-22(29)32-14-1
    6-6-4-3-5-7-16)21(28)24-1
    8(9-11-26(30)31)13-17-8-1
    0-23-20(17)27/h3-7,15,17-
    19H,8-14H2,1-2H3,(H,23,27
    )(H,24,28)(H,25,29)/t17-,
    18-,19+/m1/s1;
    AHDULYSHSMKYBB-QRVBRYPASA-N    		 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]
    (CC[N+]([O-])=O)C[C@H]2CCNC2=O; CC(C)C[C
    @@H](C(=O)N[C@H](CC[N+](=O)[O-])C[C@H]1C
    CNC1=O)NC(=O)OCc2ccccc2; CC(C)CC(C(=O)NC
    (CC[N+](=O)[O-])CC1CCNC1=O)NC(=O)OCc2ccc
    cc2; CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[
    CH](CC[N+]([O-])=O)C[CH]2CCNC2=O    		 (phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-nitro-1-[(3R)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate
    34387
    QH1    		 2 C28 H31 F2 N7 O3 S InChI=1S/C28H31F2N7O3S/c1
    -4-13-41(39,40)34-23-6-5-
    22(29)28(26(23)30)37-16-2
    1(19-14-31-17-32-15-19)27
    -24(37)7-8-25(33-27)35(3)
    20-9-11-36(12-10-20)18(2)
    38/h5-8,14-17,20,34H,4,9-
    13H2,1-3H3;
    VAUBUHYXHFOSFJ-UHFFFAOYSA-N    		 CCCS(=O)(=O)Nc1ccc(c(c1F)n2cc(c3c2ccc(n3
    )N(C)C4CCN(CC4)C(=O)C)c5cncnc5)F; CCC[S]
    (=O)(=O)Nc1ccc(F)c(n2cc(c3cncnc3)c4nc(cc
    c24)N(C)C5CCN(CC5)C(C)=O)c1F; O=C(C)N1CC
    C(CC1)N(C)c1ccc2n(cc(c3cncnc3)c2n1)c1c(F
    )ccc(NS(=O)(=O)CCC)c1F    		 N-(3-{5-[(1-acetylpiperidin-4-yl)(methyl)amino]-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorophenyl)propane-1-sulfonamide
    34388
    QH2
    CHEMBL4847104    		 1 C27 H23 N3 O6 S InChI=1S/C27H23N3O6S/c31-
    25(32)17-29(37(35,36)21-1
    2-5-2-6-13-21)19-10-7-11-
    20(14-19)30-26(24(16-28-3
    0)27(33)34)23-15-22(23)18
    -8-3-1-4-9-18/h1-14,16,22
    -23H,15,17H2,(H,31,32)(H,
    33,34)/t22-,23+/m1/s1;
    IWAWWUSRLVMCRW-PKTZIBPZSA-N    		 c1ccc(cc1)C2CC2c3c(cnn3c4cccc(c4)N(CC(=O
    )O)S(=O)(=O)c5ccccc5)C(=O)O; OC(=O)CN(c1
    cccc(c1)n2ncc(C(O)=O)c2[CH]3C[CH]3c4cccc
    c4)[S](=O)(=O)c5ccccc5; OC(=O)CN(c1cccc(
    c1)n2ncc(C(O)=O)c2[C@H]3C[C@@H]3c4ccccc4
    )[S](=O)(=O)c5ccccc5; c1ccc(cc1)[C@H]2C[
    C@@H]2c3c(cnn3c4cccc(c4)N(CC(=O)O)S(=O)(
    =O)c5ccccc5)C(=O)O    		 1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
    34389
    QH3
    CHEMBL1229059
    ZINC000004013992    		 1 C8 H8 Cl2 N2 S InChI=1S/C8H8Cl2N2S/c9-6-
    2-1-5(3-7(6)10)4-13-8(11)
    12/h1-3H,4H2,(H3,11,12);
    LZTCFLDZLBOLDW-UHFFFAOYSA-N    		 [H]/N=C(\N)/SCc1ccc(c(c1)Cl)Cl; NC(=N)SC
    c1ccc(Cl)c(Cl)c1; c1cc(c(cc1CSC(=N)N)Cl)
    Cl; Clc1ccc(cc1Cl)CSC(=[N@H])N    		 3,4-dichlorobenzyl carbamimidothioate
    34390
    QH4    		 1 C32 H39 N7 O2 InChI=1S/C32H39N7O2/c1-3-
    30(40)39-19-18-38(20-24(3
    9)13-15-33)31-27-14-17-37
    (29-12-6-9-23-8-4-5-11-26
    (23)29)21-28(27)34-32(35-
    31)41-22-25-10-7-16-36(25
    )2/h4-6,8-9,11-12,24-25H,
    3,7,10,13-14,16-22H2,1-2H
    3/t24-,25-/m0/s1;
    CRZFLRFKRKGUET-DQEYMECFSA-N    		 C(C#N)C1CN(CCN1C(=O)CC)c2nc(nc3CN(CCc23)
    c4c5c(ccc4)cccc5)OCC6CCCN6C; CCC(=O)N1CC
    N(C[C@@H]1CC#N)c2nc(OC[C@@H]3CCCN3C)nc4C
    N(CCc24)c5cccc6ccccc56; CCC(=O)N1CCN(C[C
    H]1CC#N)c2nc(OC[CH]3CCCN3C)nc4CN(CCc24)c
    5cccc6ccccc56; CCC(=O)N1CCN(CC1CC#N)c2c3
    c(nc(n2)OCC4CCCN4C)CN(CC3)c5cccc6c5cccc6
    ; CCC(=O)N1CCN(C[C@@H]1CC#N)c2c3c(nc(n2)
    OC[C@@H]4CCCN4C)CN(CC3)c5cccc6c5cccc6    		 {(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile
    34391
    QH5
    CHEMBL4848597    		 1 C19 H17 N7 O2 S InChI=1S/C19H17N7O2S/c27-
    29(28,16-7-2-1-3-8-16)23-
    14-5-4-6-15(11-14)26-18(1
    3-9-10-13)17(12-20-26)19-
    21-24-25-22-19/h1-8,11-13
    ,23H,9-10H2,(H,21,22,24,2
    5);
    BUPUHVMYXRJEIS-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)n3c(c(cn3)
    c4n[nH]nn4)C5CC5; O=[S](=O)(Nc1cccc(c1)n
    2ncc(c3n[nH]nn3)c2C4CC4)c5ccccc5    		 ~{N}-[3-[5-cyclopropyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyrazol-1-yl]phenyl]benzenesulfonamide
    34392
    QH6    		 2 C17 H12 Cl F N2 O InChI=1S/C17H12ClFN2O/c18
    -14-7-11(5-6-15(14)19)8-1
    7(22)21-16-10-20-9-12-3-1
    -2-4-13(12)16/h1-7,9-10H,
    8H2,(H,21,22);
    FVAXWBDMZWOKGB-UHFFFAOYSA-N    		 Fc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl; c1cc
    c2c(c1)cncc2NC(=O)Cc3ccc(c(c3)Cl)F; Fc1c
    cc(cc1Cl)CC(=O)Nc1cncc2ccccc21    		 2-(3-chloro-4-fluorophenyl)-N-(isoquinolin-4-yl)acetamide
    34393
    QH7    		 1 C7 H4 F3 N O2 InChI=1S/C7H4F3NO2/c8-3-1
    -2-4(9)6(10)5(3)7(12)11-1
    3/h1-2,13H,(H,11,12);
    YFACAFBGONHFNI-UHFFFAOYSA-N    		 c1cc(c(c(c1F)C(=O)NO)F)F; ONC(=O)c1c(F)c
    cc(F)c1F; Fc1c(C(=O)NO)c(F)ccc1F    		 2,3,6-trifluoro-N-hydroxybenzamide
    34394
    QH8
    CHEMBL4872361    		 1 C25 H27 N3 O6 S InChI=1S/C25H27N3O6S/c1-2
    -3-5-17-8-12-21(13-9-17)3
    5(33,34)27(16-23(29)30)19
    -6-4-7-20(14-19)28-24(18-
    10-11-18)22(15-26-28)25(3
    1)32/h4,6-9,12-15,18H,2-3
    ,5,10-11,16H2,1H3,(H,29,3
    0)(H,31,32);
    BRCQFIYBTBPQSU-UHFFFAOYSA-N    		 CCCCc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2cccc(
    c2)n3c(c(cn3)C(=O)O)C4CC4; CCCCc1ccc(cc1
    )[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(
    O)=O)c3C4CC4    		 1-[3-[(4-butylphenyl)sulfonyl-(2-hydroxy-2-oxoethyl)amino]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
    34395
    QH9    		 2 C27 H21 N5 O2 InChI=1S/C27H21N5O2/c1-4-
    7-32(2)27(33)21-8-18(13-2
    9-14-21)20-10-23-24(16-31
    -26(23)30-15-20)22-9-19-1
    2-28-6-5-17(19)11-25(22)3
    4-3/h1,5-6,8-16H,7H2,2-3H
    3,(H,30,31);
    QXTMJRCMHUDTRX-UHFFFAOYSA-N    		 COc1cc2ccncc2cc1c3c[nH]c4ncc(cc34)c5cncc
    (c5)C(=O)N(C)CC#C; CN(CC#C)C(=O)c1cc(cnc
    1)c2cc3c(c[nH]c3nc2)c4cc5cnccc5cc4OC    		 5-[3-(6-methoxyisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-prop-2-ynyl-pyridine-3-carboxamide
    34396
    QHA
    CHEMBL3426613
    ZINC000263620645    		 2 C32 H41 F N4 O9 S InChI=1S/C32H41FN4O9S/c1-
    19(2)14-37(47(40,41)22-10
    -11-23-26(13-22)45-31(34-
    4)35-23)15-25(38)24(12-21
    -8-6-5-7-9-21)36-32(39)46
    -28-18-44-30-29(28)27(17-
    43-30)42-16-20(3)33/h5-11
    ,13,19,24-25,27-30,38H,3,
    12,14-18H2,1-2,4H3,(H,34,
    35)(H,36,39)/t24-,25+,27-
    ,28-,29-,30+/m0/s1;
    KIRATFTWNBTKGN-CFUDKJTHSA-N    		 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(
    CO3)OCC(=C)F)O)S(=O)(=O)c4ccc5c(c4)oc(n5
    )NC; O=S(=O)(c2cc1oc(nc1cc2)NC)N(CC(C)C)
    CC(O)C(NC(=O)OC3C4C(OCC(\F)=C)COC4OC3)Cc
    5ccccc5; CC(C)CN(C[C@H]([C@H](Cc1ccccc1)
    NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H](CO3)OC
    C(=C)F)O)S(=O)(=O)c4ccc5c(c4)oc(n5)NC; C
    Nc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[CH
    ](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OC
    [CH](OCC(F)=C)[CH]45; CNc1oc2cc(ccc2n1)[
    S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3cc
    ccc3)NC(=O)O[C@H]4CO[C@H]5OC[C@H](OCC(F)
    =C)[C@@H]45    		 (3R,3aS,4R,6aR)-4-[(2-fluoroprop-2-en-1-yl)oxy]hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
    34397
    QHB
    CHEMBL4879253    		 1 C7 H7 N3 O InChI=1S/C7H7N3O/c1-11-6-
    4-2-3-5-7(6)9-10-8-5/h2-4
    H,1H3,(H,8,9,10);
    BFBZLCUTOUZMLJ-UHFFFAOYSA-N    		 COc1cccc2nn[nH]c12; COc1cccc2c1[nH]nn2 7-methoxy-1~{H}-benzotriazole
    34398
    QHC
    ZINC000205717139    		 10 C18 H18 Cl F N2 O InChI=1S/C18H18ClFN2O/c1-
    2-18(23)22-17-5-3-4-12-13
    (9-21-10-14(12)17)11-6-7-
    15(19)16(20)8-11/h6-10,17
    H,2-5H2,1H3,(H,22,23)/t17
    -/m1/s1;
    BTXHAHICPWSTRI-QGZVFWFLSA-N    		 c1(cc(ccc1Cl)c2cncc3c2CCCC3NC(CC)=O)F; C
    CC(=O)N[C@@H]1CCCc2c1cncc2c3ccc(c(c3)F)C
    l; CCC(=O)N[C@@H]1CCCc2c1cncc2c3ccc(Cl)c
    (F)c3; CCC(=O)NC1CCCc2c1cncc2c3ccc(c(c3)
    F)Cl; CCC(=O)N[CH]1CCCc2c1cncc2c3ccc(Cl)
    c(F)c3    		 N-[(8R)-4-(4-chloro-3-fluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
    34399
    QHD    		 0 C27 H45 N7 O26 P4 S InChI=1S/C27H45N7O26P4S/c
    1-25(2,19(39)22(40)30-4-3
    -14(35)29-5-6-65-27(44,59
    -62(48,49)50)9-26(43,24(4
    1)42)7-15(36)37)10-56-64(
    53,54)60-63(51,52)55-8-13
    -18(58-61(45,46)47)17(38)
    23(57-13)34-12-33-16-20(2
    8)31-11-32-21(16)34/h11-1
    3,17-19,23,38-39,43-44H,3
    -10H2,1-2H3,(H,29,35)(H,3
    0,40)(H,36,37)(H,41,42)(H
    ,51,52)(H,53,54)(H2,28,31
    ,32)(H2,45,46,47)(H2,48,4
    9,50)/t13-,17+,18+,19+,23
    +,26-,27-/m1/s1;
    WLGRKVYLUOHKDZ-FFSCMCGBSA-N    		 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)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS[C@@
    ](O)(C[C@](O)(CC(O)=O)C(O)=O)O[P](O)(O)=
    O; 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)NCCS[C@](C[C@
    ](CC(=O)O)(C(=O)O)O)(O)OP(=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)NCCS[C](O)(C[C](O)(
    CC(O)=O)C(O)=O)O[P](O)(O)=O; CC(C)(COP(=
    O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3
    N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(CC(C
    C(=O)O)(C(=O)O)O)(O)OP(=O)(O)O)O    		 (2~{R})-2-[(2~{R})-2-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{R},4~{S},5~{S})-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-oxidanyl-2-phosphonooxy-ethyl]-2-oxidanyl-butanedioic acid
    34400
    QHE
    CHEMBL5218482    		 1 C12 H11 N3 S InChI=1S/C12H11N3S/c1-2-1
    1-13-14-12-15(11)10(8-16-
    12)9-6-4-3-5-7-9/h3-8H,2H
    2,1H3;
    FMUKRZNURPLEIQ-UHFFFAOYSA-N    		 CCc1nnc2scc(n12)c3ccccc3; CCc1nnc2n1c(cs
    2)c3ccccc3    		 3-ethyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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