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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
    33201
    Q7V    		 1 C8 H22 B N2 O3 InChI=1S/C8H22BN2O3/c10-6
    -4-8-11-7-3-1-2-5-9(12,13
    )14/h11-14H,1-8,10H2/q+1;
    RWZPDLKEHZSJIC-UHFFFAOYSA-N    		 [B+](CCCCCNCCCN)(O)(O)O; NCCCNCCCCC[B+](
    O)(O)O; C([B+](O)(O)O)CCCCNCCCN    		 5-(3-azanylpropylamino)pentyl-$l^{3}-oxidanyl-bis(oxidanyl)boron
    33202
    Q7W    		 2 C14 H12 Cl N O Se InChI=1S/C14H12ClNOSe/c15
    -11-5-3-4-10(8-11)9-16-14
    (17)12-6-1-2-7-13(12)18/h
    1-8,18H,9H2,(H,16,17);
    QFDPOECXODPRIP-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)NCc2cccc(c2)Cl)[SeH]; Cl
    c1cccc(CNC(=O)c2ccccc2[SeH])c1    		 ~{N}-[(3-chlorophenyl)methyl]-2-selanyl-benzamide
    33203
    Q7X    		 5 C11 H12 F N O2 InChI=1S/C11H12FNO2/c1-7-
    6-13(8(2)14)10-5-3-4-9(12
    )11(10)15-7/h3-5,7H,6H2,1
    -2H3;
    QFYVKVSXHXQAQZ-UHFFFAOYSA-N    		 C[CH]1CN(C(C)=O)c2cccc(F)c2O1; CC1CN(c2c
    ccc(c2O1)F)C(=O)C; C[C@H]1CN(C(C)=O)c2cc
    cc(F)c2O1; C[C@H]1CN(c2cccc(c2O1)F)C(=O)
    C; CC(=O)N1CC(C)Oc2c(F)cccc21    		 1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one
    33204
    Q7Y    		 1 C10 H22 N2 O S InChI=1S/C10H22N2OS/c11-6
    -4-8-12-7-3-1-2-5-10(13)9
    -14/h12,14H,1-9,11H2;
    OOZNPNMKAJIVIZ-UHFFFAOYSA-N    		 NCCCNCCCCCC(=O)CS; C(CCC(=O)CS)CCNCCCN;
    C(C(CS)=O)CCCCNCCCN    		 7-[(3-aminopropyl)amino]-1-sulfanylheptan-2-one
    33205
    Q7Z
    CHEMBL2407901
    ZINC000096273715    		 2 C23 H30 N6 O4 InChI=1S/C23H30N6O4/c1-28
    -7-4-8-29(2)20(30)14-33-1
    9-11-17(5-6-18(19)32-10-9
    -31-3)27-23-21-16(13-28)1
    2-24-22(21)25-15-26-23/h5
    -6,11-12,15H,4,7-10,13-14
    H2,1-3H3,(H2,24,25,26,27);
    HGGMHYCPDXPSRF-UHFFFAOYSA-N    		 CN1CCCN(C(=O)COc2cc(ccc2OCCOC)Nc3c4c(c[n
    H]c4ncn3)C1)C; COCCOc1ccc2Nc3ncnc4[nH]cc
    (CN(C)CCCN(C)C(=O)COc1c2)c34    		 6-(2-methoxyethoxy)-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
    33206
    Q80
    CHEMBL1186631
    ZINC000040402709    		 1 C22 H21 Cl F3 N3 O2 S InChI=1S/C22H21ClF3N3O2S/
    c23-18-4-1-16(2-5-18)7-8-
    21(14-29-10-9-27-15-29)30
    -12-19(31-21)13-32-20-6-3
    -17(11-28-20)22(24,25)26/
    h1-6,9-11,15,19H,7-8,12-1
    4H2/t19-,21+/m0/s1;
    QJIXKBNNYAEGKH-PZJWPPBQSA-N    		 c1cc(ccc1CC[C@]2(OC[C@H](O2)CSc3ccc(cn3)
    C(F)(F)F)Cn4ccnc4)Cl; FC(F)(F)c1ccc(SC[C
    H]2CO[C](CCc3ccc(Cl)cc3)(Cn4ccnc4)O2)nc1
    ; c1cc(ccc1CCC2(OCC(O2)CSc3ccc(cn3)C(F)(
    F)F)Cn4ccnc4)Cl; FC(F)(F)c1ccc(SC[C@@H]2
    CO[C@@](CCc3ccc(Cl)cc3)(Cn4ccnc4)O2)nc1;
    FC(F)(F)c1ccc(nc1)SCC2OC(OC2)(Cn3cncc3)
    CCc4ccc(Cl)cc4    		 2-({[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluoromethyl)pyridine
    33207
    Q81    		 2 C12 H18 N4 O6 InChI=1S/C12H18N4O6/c1-6(
    18)3-13-9-10(15-12(22)16-
    11(9)21)14-4-7(19)2-8(20)
    5-17/h3,7-8,17,19-20H,2,4
    -5H2,1H3,(H3,14,15,16,21,
    22)/b13-3+/t7-,8+/m1/s1;
    QEEXVQRGCFOUFZ-NNBYJZMASA-N    		 CC(=O)C=NC1=C(NC[C@H](O)C[C@H](O)CO)NC(=
    O)NC1=O; CC(=O)C=NC1=C(NC(=O)NC1=O)NCC(C
    C(CO)O)O; CC(=O)C=NC1=C(NC[CH](O)C[CH](O
    )CO)NC(=O)NC1=O; CC(=O)/C=N/C1=C(NC(=O)N
    C1=O)NC[C@@H](C[C@@H](CO)O)O; N(C1=C(C(=
    O)NC(=O)N1)N=[C@H]C(C)=O)CC(O)CC(O)CO    		 1,3-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol
    33208
    Q82
    CHEMBL286777
    ZINC000014943484    		 2 C36 H38 N4 O4 InChI=1S/C36H38N4O4/c37-2
    5-38-36-39(21-28-11-15-30
    (23-41)16-12-28)32(19-26-
    7-3-1-4-8-26)34(43)35(44)
    33(20-27-9-5-2-6-10-27)40
    (36)22-29-13-17-31(24-42)
    18-14-29/h1-18,32-35,41-4
    4H,19-24H2/t32-,33-,34+,3
    5+/m1/s1;
    VLCZFBGXHAKRLP-WDKGQIBQSA-N    		 c1ccc(cc1)CC2C(C(C(N(C(=NC#N)N2Cc3ccc(cc
    3)CO)Cc4ccc(cc4)CO)Cc5ccccc5)O)O; OCc1cc
    c(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C
    @@H](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=NC#N)c
    c1; OCc1ccc(CN2[CH](Cc3ccccc3)[CH](O)[CH
    ](O)[CH](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=NC
    #N)cc1; c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([
    C@H](N(C(=NC#N)N2Cc3ccc(cc3)CO)Cc4ccc(cc
    4)CO)Cc5ccccc5)O)O; N#C\N=C1\N(C(C(O)C(O
    )C(N1Cc2ccc(cc2)CO)Cc3ccccc3)Cc4ccccc4)C
    c5ccc(cc5)CO    		 {[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS(4-HYDROXYMETHYL)METHYL]-4,7-BIS(PHENYLMETHYL) -2H-1,3-DIAZEPIN-2-YLIDENE]CYANAMIDE};
    Q8261
    33209
    Q83    		 3 C15 H18 N2 O5 InChI=1S/C15H18N2O5/c18-1
    4(4-2-1-3-5-15(19)20)16-9
    -8-11-6-7-12(17(21)22)10-
    13(11)16/h6-7,10H,1-5,8-9
    H2,(H,19,20);
    YZWRRAZXWGNXFP-UHFFFAOYSA-N    		 OC(=O)CCCCCC(=O)N1CCc2ccc(cc12)[N](=O)=O
    ; c1cc2c(cc1N(=O)=O)N(CC2)C(=O)CCCCCC(=O
    )O    		 7-(6-nitro-2,3-dihydroindol-1-yl)-7-oxidanylidene-heptanoic acid
    33210
    Q84    		 2 C12 H18 N4 O6 InChI=1S/C12H18N4O6/c1-6(
    18)4-14-9-10(15-12(22)16-
    11(9)21)13-3-2-7(19)8(20)
    5-17/h4,7-8,17,19-20H,2-3
    ,5H2,1H3,(H3,13,15,16,21,
    22)/b14-4+/t7-,8+/m0/s1;
    FZDZNUDZZWQFOO-SSOFNSMFSA-N    		 CC(=O)/C=N/C=1C(=O)NC(NC=1NCCC(C(O)CO)O)
    =O; CC(=O)/C=N/C1=C(NC(=O)NC1=O)NCC[C@@H
    ]([C@@H](CO)O)O; CC(=O)C=NC1=C(NCC[CH](O
    )[CH](O)CO)NC(=O)NC1=O; CC(=O)C=NC1=C(NC
    (=O)NC1=O)NCCC(C(CO)O)O; CC(=O)C=NC1=C(N
    CC[C@H](O)[C@H](O)CO)NC(=O)NC1=O    		 1,2-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol
    33211
    Q85    		 3 C15 H15 N O2 Se InChI=1S/C15H15NO2Se/c1-1
    8-12-8-6-11(7-9-12)10-16-
    15(17)13-4-2-3-5-14(13)19
    /h2-9,19H,10H2,1H3,(H,16,
    17);
    YYKTWDKCQYEMIR-UHFFFAOYSA-N    		 COc1ccc(cc1)CNC(=O)c2ccccc2[SeH]; COc1cc
    c(CNC(=O)c2ccccc2[SeH])cc1    		 ~{N}-[(4-methoxyphenyl)methyl]-2-selanyl-benzamide
    33212
    Q86
    CHEMBL1235557
    ZINC000058649870    		 2 C12 H13 N3 O InChI=1S/C12H13N3O/c16-12
    (8-15-10-13-9-14-15)7-6-1
    1-4-2-1-3-5-11/h1-5,9-10H
    ,6-8H2;
    WVMHBWUDAPTOQF-UHFFFAOYSA-N    		 O=C(CCc1ccccc1)Cn2cncn2; O=C(CCc1ccccc1)
    Cn2ncnc2; c1ccc(cc1)CCC(=O)Cn2cncn2    		 4-phenyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one;
    4-Phenyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
    33213
    Q87
    ZINC000097654293    		 2 C12 H18 N4 O7 InChI=1S/C12H18N4O7/c1-5(
    18)2-13-8-10(15-12(23)16-
    11(8)22)14-3-6(19)9(21)7(
    20)4-17/h2,6-7,9,17,19-21
    H,3-4H2,1H3,(H3,14,15,16,
    22,23)/b13-2+/t6-,7+,9-/m
    0/s1;
    LXKLTDXEFFOBPT-CEKOQDAHSA-N    		 CC(=O)C=NC1=C(NC(=O)NC1=O)NCC(C(C(CO)O)O
    )O; CC(=O)C=NC1=C(NC[CH](O)[CH](O)[CH](O
    )CO)NC(=O)NC1=O; CC(=O)/C=N/C1=C(NC(=O)N
    C1=O)NC[C@@H]([C@@H]([C@@H](CO)O)O)O; CC
    (=O)C=NC1=C(NC[C@H](O)[C@H](O)[C@H](O)CO
    )NC(=O)NC1=O; C=1(NCC(C(C(CO)O)O)O)NC(NC
    (=O)C=1N=[C@H]C(C)=O)=O    		 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol
    33214
    Q88
    CHEMBL565451
    ZINC000004367295    		 4 C5 H6 N6 InChI=1S/C5H6N6/c6-3-2-4(
    9-1-8-3)11-5(7)10-2/h1H,(
    H5,6,7,8,9,10,11);
    PFUVOLUPRFCPMN-UHFFFAOYSA-N    		 Nc1[nH]c2ncnc(N)c2n1; c1nc(c2c(n1)[nH]c(
    n2)N)N; n1c(c2nc(N)nc2nc1)N    		 9H-purine-6,8-diamine;
    8-aminoadenine
    33215
    Q8A
    CHEMBL99932
    ZINC000000105176    		 2 C9 H8 N2 InChI=1S/C9H8N2/c10-8-5-1
    -3-7-4-2-6-11-9(7)8/h1-6H
    ,10H2;
    WREVVZMUNPAPOV-UHFFFAOYSA-N    		 c1cc2cccnc2c(c1)N; Nc1cccc2cccnc12; n1cc
    cc2cccc(N)c12    		 quinolin-8-amine
    33216
    Q8B    		 2 C27 H35 N7 O4 InChI=1S/C27H35N7O4/c1-33
    -10-5-11-34(2)24(36)16-38
    -22-12-20(32-27-25-18(14-
    33)13-28-26(25)29-17-30-2
    7)8-9-21(22)37-15-23(35)3
    1-19-6-3-4-7-19/h8-9,12-1
    3,17,19H,3-7,10-11,14-16H
    2,1-2H3,(H,31,35)(H2,28,2
    9,30,32);
    MUBFRUUNEUDLMA-UHFFFAOYSA-N    		 CN1CCCN(C)C(=O)COc2cc(Nc3ncnc4[nH]cc(C1)
    c34)ccc2OCC(=O)NC5CCCC5; CN1CCCN(C(=O)CO
    c2cc(ccc2OCC(=O)NC3CCCC3)Nc4c5c(c[nH]c5n
    cn4)C1)C    		 N-cyclopentyl-2-[(11,15-dimethyl-10-oxo-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-6-yl)oxy]acetamide
    33217
    Q8C
    CHEMBL388757
    ZINC000001318428    		 3 C17 H19 N5 O4 InChI=1S/C17H19N5O4/c23-7
    -11-13(24)14(25)17(26-11)
    22-9-21-12-15(19-8-20-16(
    12)22)18-6-10-4-2-1-3-5-1
    0/h1-5,8-9,11,13-14,17,23
    -25H,6-7H2,(H,18,19,20)/t
    11-,13-,14-,17-/m1/s1;
    MRPKNNSABYPGBF-LSCFUAHRSA-N    		 OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCc4c
    cccc4)ncnc23; OC[C@H]1O[C@H]([C@H](O)[C@
    @H]1O)n2cnc3c(NCc4ccccc4)ncnc23; c1ccc(c
    c1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H
    ]([C@H](O4)CO)O)O; OCC1OC(n2cnc3c(NCc4cc
    ccc4)ncnc32)C(O)C1O; c1ccc(cc1)CNc2c3c(n
    cn2)n(cn3)C4C(C(C(O4)CO)O)O    		 N-benzyladenosine
    33218
    Q8D
    CHEMBL383099
    ZINC000002487601    		 2 C13 H15 N3 O2 InChI=1S/C13H15N3O2/c17-1
    3(18)9-6-7-12-11(8-9)14-1
    5-16(12)10-4-2-1-3-5-10/h
    6-8,10H,1-5H2,(H,17,18);
    GLIAIPXYMCWRTG-UHFFFAOYSA-N    		 OC(=O)c1ccc2n(nnc2c1)C3CCCCC3; c1cc2c(cc
    1C(=O)O)nnn2C3CCCCC3; c12cc(C(O)=O)ccc1n
    (nn2)C3CCCCC3    		 1-cyclohexyl-1H-benzotriazole-5-carboxylic acid
    33219
    Q8E    		 4 C14 H14 N2 O2 Se InChI=1S/C14H14N2O2Se/c1-
    18-13-7-6-10(8-15-13)9-16
    -14(17)11-4-2-3-5-12(11)1
    9/h2-8,19H,9H2,1H3,(H,16,
    17);
    SGEBTMJCWYBJSF-UHFFFAOYSA-N    		 COc1ccc(cn1)CNC(=O)c2ccccc2[SeH]; COc1cc
    c(CNC(=O)c2ccccc2[SeH])cn1    		 ~{N}-[(6-methoxypyridin-3-yl)methyl]-2-selanyl-benzamide
    33220
    Q8F
    CHEMBL5268912    		 2 C27 H24 Cl F5 N2 O4 InChI=1S/C27H24ClF5N2O4/c
    1-15-9-18(27(31,32)33)4-6
    -24(15)35-26(37)20-11-21(
    23(30)12-22(20)28)25(36)3
    4-13-16-3-5-19(29)10-17(1
    6)14-39-8-7-38-2/h3-6,9-1
    2H,7-8,13-14H2,1-2H3,(H,3
    4,36)(H,35,37);
    PVTRYMNBUCBYEB-UHFFFAOYSA-N    		 Cc1cc(ccc1NC(=O)c2cc(c(cc2Cl)F)C(=O)NCc3
    ccc(cc3COCCOC)F)C(F)(F)F; COCCOCc1cc(F)c
    cc1CNC(=O)c2cc(C(=O)Nc3ccc(cc3C)C(F)(F)F
    )c(Cl)cc2F    		 4-chloranyl-6-fluoranyl-~{N}1-[[4-fluoranyl-2-(2-methoxyethoxymethyl)phenyl]methyl]-~{N}3-[2-methyl-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
    33221
    Q8G
    CHEMBL177122
    ZINC000004638824    		 2 C14 H16 N2 O2 InChI=1S/C14H16N2O2/c17-1
    4(18)10-6-7-13-12(8-10)15
    -9-16(13)11-4-2-1-3-5-11/
    h6-9,11H,1-5H2,(H,17,18);
    VDTQDVBTYFQIPB-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)O)ncn2C3CCCCC3; OC(=O)c1c
    cc2n(cnc2c1)C3CCCCC3; c12ncn(c1ccc(C(O)=
    O)c2)C3CCCCC3    		 1-cyclohexyl-1H-benzimidazole-5-carboxylic acid
    33222
    Q8H    		 4 C13 H12 N2 O Se InChI=1S/C13H12N2OSe/c16-
    13(11-5-1-2-6-12(11)17)15
    -9-10-4-3-7-14-8-10/h1-8,
    17H,9H2,(H,15,16);
    JMKKHOHSFFBFIN-UHFFFAOYSA-N    		 [SeH]c1ccccc1C(=O)NCc2cccnc2; c1ccc(c(c1
    )C(=O)NCc2cccnc2)[SeH]    		 ~{N}-(pyridin-3-ylmethyl)-2-selanyl-benzamide
    33223
    Q8I
    ZINC000082587879    		 1 C10 H11 F N2 InChI=1S/C10H11FN2/c1-12-
    5-7-6-13-10-3-2-8(11)4-9(
    7)10/h2-4,6,12-13H,5H2,1H
    3;
    HENQNXDSAFLWPN-UHFFFAOYSA-N    		 Fc1cc2c(cc1)[NH]cc2CNC; CNCc1c[nH]c2c1cc
    (cc2)F; CNCc1c[nH]c2ccc(F)cc12    		 1-(5-fluoro-1H-indol-3-yl)-N-methylmethanamine
    33224
    Q8J
    CHEMBL4636064    		 3 C24 H30 N6 O2 InChI=1S/C24H30N6O2/c1-2-
    28-9-11-29(12-10-28)24(31
    )27-23-15-18(3-8-26-23)21
    -17-30(19-5-13-32-14-6-19
    )22-16-25-7-4-20(21)22/h3
    -4,7-8,15-17,19H,2,5-6,9-
    14H2,1H3,(H,26,27,31);
    SAZIAQSVBIWIDU-UHFFFAOYSA-N    		 CCN1CCN(CC1)C(=O)Nc2cc(ccn2)c3cn(c4c3ccn
    c4)C5CCOCC5; CCN1CCN(CC1)C(=O)Nc2cc(ccn2
    )c3cn(C4CCOCC4)c5cnccc35; C(N1CCN(CC1)C(
    =O)Nc5cc(c3cn(C2CCOCC2)c4cnccc34)ccn5)C    		 4-ethyl-N-{4-[1-(oxan-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]pyridin-2-yl}piperazine-1-carboxamide
    33225
    Q8K    		 1 C22 H24 N6 O2 InChI=1S/C22H24N6O2/c29-1
    3-12-27-11-10-26(18-4-5-1
    8)9-7-23-22(30)17-3-1-2-1
    6(14-17)19-15-24-28-8-6-2
    0(27)25-21(19)28/h1-3,6,8
    ,10-11,14-15,18,29H,4-5,7
    ,9,12-13H2,(H,23,30)/b11-
    10+;
    KDPZCAWIEDVXCS-ZHACJKMWSA-N    		 OCCN1/C=C/N(CCNC(=O)c2cccc(c2)c3cnn4ccc1
    nc34)C5CC5; c1cc-2cc(c1)C(=O)NCCN(C=CN(c
    3ccn4c(c2cn4)n3)CCO)C5CC5; c1cc-2cc(c1)C
    (=O)NCCN(/C=C/N(c3ccn4c(c2cn4)n3)CCO)C5C
    C5; OCCN1C=CN(CCNC(=O)c2cccc(c2)c3cnn4cc
    c1nc34)C5CC5    		 11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one
    33226
    Q8L
    CHEMBL119709
    DB05511
    ZINC000003811810    		 5 C18 H19 I N6 O4 InChI=1S/C18H19IN6O4/c1-2
    0-17(28)14-12(26)13(27)18
    (29-14)25-8-24-11-15(22-7
    -23-16(11)25)21-6-9-3-2-4
    -10(19)5-9/h2-5,7-8,12-14
    ,18,26-27H,6H2,1H3,(H,20,
    28)(H,21,22,23)/t12-,13+,
    14-,18+/m0/s1;
    HUJXGQILHAUCCV-MOROJQBDSA-N    		 CNC(=O)C1C(C(C(O1)n2cnc3c2ncnc3NCc4cccc(
    c4)I)O)O; CNC(=O)[CH]1O[CH]([CH](O)[CH]1
    O)n2cnc3c(NCc4cccc(I)c4)ncnc23; CNC(=O)[
    C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc
    3NCc4cccc(c4)I)O)O; CNC(=O)[C@H]1O[C@H](
    [C@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(I)c4)n
    cnc23; Ic1cccc(c1)CNc1ncnc2c1ncn2C1OC(C(
    O)C1O)C(=O)NC    		 Piclidenoson
    33227
    Q8M
    CHEMBL4633372    		 2 C14 H15 Br Cl N3 O3 S InChI=1S/C14H15BrClN3O3S/
    c15-9-5-11(16)14(20)12(6-
    9)23(21,22)18-13-7-19(8-1
    7-13)10-3-1-2-4-10/h5-8,1
    0,18,20H,1-4H2;
    RWBIWQQGKHMDCL-UHFFFAOYSA-N    		 c1c(cc(c(c1S(=O)(=O)Nc2cn(cn2)C3CCCC3)O)
    Cl)Br; Oc1c(Cl)cc(Br)cc1[S](=O)(=O)Nc2cn
    (cn2)C3CCCC3; C1CC(CC1)n3cc(NS(c2cc(cc(c
    2O)Cl)Br)(=O)=O)nc3    		 5-bromo-3-chloro-N-(1-cyclopentyl-1H-imidazol-4-yl)-2-hydroxybenzene-1-sulfonamide
    33228
    Q8N
    CHEMBL1549837
    ZINC000018069104    		 1 C15 H17 N7 S InChI=1S/C15H17N7S/c1-10-
    4-3-5-11(8-10)18-14-20-12
    (19-13(16)21-14)9-23-15-1
    7-6-7-22(15)2/h3-8H,9H2,1
    -2H3,(H3,16,18,19,20,21);
    AJMVTEFCEYDLAV-UHFFFAOYSA-N    		 Cn1ccnc1SCc2nc(N)nc(Nc3cccc(C)c3)n2; Cc1
    cccc(c1)Nc2nc(nc(n2)N)CSc3nccn3C    		 6-[(1-methylimidazol-2-yl)sulfanylmethyl]-~{N}4-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
    33229
    Q8O    		 1 C15 H14 N4 O InChI=1S/C15H14N4O/c1-10-
    4-5-16-8-14(10)19-15(20)7
    -11-2-3-12-13(6-11)18-9-1
    7-12/h2-6,8-9H,7H2,1H3,(H
    ,17,18)(H,19,20);
    NKCRZXILCCSPCY-UHFFFAOYSA-N    		 Cc1ccncc1NC(=O)Cc2ccc3nc[nH]c3c2; Cc1ccn
    cc1NC(=O)Cc2ccc3c(c2)[nH]cn3; Cc1ccncc1N
    C(=O)Cc1ccc2nc[NH]c2c1    		 2-(1H-benzimidazol-6-yl)-N-(4-methylpyridin-3-yl)acetamide
    33230
    Q8P
    CHEMBL4641743    		 2 C16 H18 Br Cl N4 O4 S InChI=1S/C16H18BrClN4O4S/
    c1-19-16(24)15-20-13(8-22
    (15)10-4-2-3-5-10)21-27(2
    5,26)12-7-9(17)6-11(18)14
    (12)23/h6-8,10,21,23H,2-5
    H2,1H3,(H,19,24);
    KXQTXSQWNIVQDX-UHFFFAOYSA-N    		 CNC(=O)c1nc(cn1C2CCCC2)NS(=O)(=O)c3cc(cc
    (c3O)Cl)Br; CNC(=O)c1nc(N[S](=O)(=O)c2cc
    (Br)cc(Cl)c2O)cn1C3CCCC3; C1CC(CC1)n3cc(
    NS(c2cc(cc(c2O)Cl)Br)(=O)=O)nc3C(NC)=O    		 4-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-1-cyclopentyl-N-methyl-1H-imidazole-2-carboxamide
    33231
    Q8Q    		 1 C18 H20 N6 O InChI=1S/C18H20N6O/c1-23-
    9-6-19-16-5-8-24-17(22-16
    )15(12-21-24)13-3-2-4-14(
    11-13)18(25)20-7-10-23/h2
    -5,8,11-12H,6-7,9-10H2,1H
    3,(H,19,22)(H,20,25);
    NSFUDDOTXLELNL-UHFFFAOYSA-N    		 CN1CCNc2ccn3c(n2)c(cn3)-c4cccc(c4)C(=O)N
    CC1; CN1CCNC(=O)c2cccc(c2)c3cnn4C=CC(=Nc
    34)NCC1    		 11-methyl-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one
    33232
    Q8R
    CHEMBL1257013    		 3 C18 H21 N5 O4 InChI=1S/C18H21N5O4/c24-8
    -12-14(25)15(26)18(27-12)
    23-10-22-13-16(20-9-21-17
    (13)23)19-7-6-11-4-2-1-3-
    5-11/h1-5,9-10,12,14-15,1
    8,24-26H,6-8H2,(H,19,20,2
    1)/t12-,14-,15-,18-/m1/s1;
    LGZYEDZSPHLISU-SCFUHWHPSA-N    		 c1ccc(cc1)CCNc2c3c(ncn2)n(cn3)[C@H]4[C@@
    H]([C@@H]([C@H](O4)CO)O)O; c1ccc(cc1)CCN
    c2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O; OCC1
    OC(n2cnc3c(NCCc4ccccc4)ncnc32)C(O)C1O; O
    C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCCc4c
    cccc4)ncnc23; OC[C@H]1O[C@H]([C@H](O)[C@
    @H]1O)n2cnc3c(NCCc4ccccc4)ncnc23    		 N-(2-phenylethyl)adenosine
    33233
    Q8S
    CHEMBL4637994    		 2 C15 H17 Br Cl N3 O3 S InChI=1S/C15H17BrClN3O3S/
    c1-9-18-14(8-20(9)11-4-2-
    3-5-11)19-24(22,23)13-7-1
    0(16)6-12(17)15(13)21/h6-
    8,11,19,21H,2-5H2,1H3;
    WOKCPJTYIUMFPY-UHFFFAOYSA-N    		 Cc1nc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C
    3CCCC3; C1CC(CC1)n3cc(NS(c2cc(cc(c2O)Cl)
    Br)(=O)=O)nc3C; Cc1nc(cn1C2CCCC2)NS(=O)(
    =O)c3cc(cc(c3O)Cl)Br    		 5-bromo-3-chloro-N-(1-cyclopentyl-2-methyl-1H-imidazol-4-yl)-2-hydroxybenzene-1-sulfonamide
    33234
    Q8T    		 2 C25 H34 N8 O2 InChI=1S/C25H34N8O2/c1-30
    -9-11-33(12-10-30)20-6-5-
    19-13-21(20)35-16-22(34)3
    2(3)8-4-7-31(2)15-18-14-2
    6-24-23(18)25(29-19)28-17
    -27-24/h5-6,13-14,17H,4,7
    -12,15-16H2,1-3H3,(H2,26,
    27,28,29);
    SOJXCMRVYOLJEH-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc3Nc4ncnc5[nH]cc(CN(C)CCC
    N(C)C(=O)COc2c3)c45; CN1CCN(CC1)c2ccc3cc
    2OCC(=O)N(CCCN(Cc4c[nH]c5c4c(ncn5)N3)C)C    		 11,15-dimethyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
    33235
    Q8U
    CHEMBL3809489
    DB12411
    ZINC000051951669    		 2 C30 H34 N8 InChI=1S/C30H34N8/c31-29-
    33-30(32-24-13-10-20-11-1
    4-25(15-12-22(20)18-24)37
    -16-3-4-17-37)36-38(29)27
    -19-23-8-5-7-21-6-1-2-9-2
    6(21)28(23)35-34-27/h1-2,
    6,9-10,13,18-19,25H,3-5,7
    -8,11-12,14-17H2,(H3,31,3
    2,33,36)/t25-/m0/s1;
    KXMZDGSRSGHMMK-VWLOTQADSA-N    		 c1ccc-2c(c1)CCCc3c2nnc(c3)n4c(nc(n4)Nc5c
    cc6c(c5)CC[C@H](CC6)N7CCCC7)N; c1ccc-2c(
    c1)CCCc3c2nnc(c3)n4c(nc(n4)Nc5ccc6c(c5)C
    CC(CC6)N7CCCC7)N; Nc1nc(Nc2ccc3CC[CH](CC
    c3c2)N4CCCC4)nn1c5cc6CCCc7ccccc7c6nn5; N
    c1nc(Nc2ccc3CC[C@@H](CCc3c2)N4CCCC4)nn1c
    5cc6CCCc7ccccc7c6nn5    		 1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine;
    Bemcentinib
    33236
    Q8V
    ZINC000113353938    		 1 C12 H12 N2 O2 InChI=1S/C12H12N2O2/c1-2-
    16-12(15)10(8-13)11(14)9-
    6-4-3-5-7-9/h3-7H,2,14H2,
    1H3/b11-10-;
    YKRQBWKLHCEKQH-KHPPLWFESA-N    		 CCOC(=O)/C(=C(/c1ccccc1)\N)/C#N; CCOC(=O
    )C(=C(c1ccccc1)N)C#N; CCOC(=O)C(C#N)=C(N
    )c1ccccc1; CCOC(=O)/C(C#N)=C(N)/c1ccccc1
    ; c1cc(\C(=C(\C(OCC)=O)C#N)N)ccc1    		 ethyl (2Z)-3-amino-2-cyano-3-phenylprop-2-enoate;
    phenamacril
    33237
    Q8W    		 1 C22 H26 N6 O2 InChI=1S/C22H26N6O2/c1-2-
    18-16-19(3-1)30-15-12-26(
    8-9-27-10-13-29-14-11-27)
    7-5-23-21-4-6-28-22(25-21
    )20(18)17-24-28/h1-4,6,12
    ,15-17H,5,7-11,13-14H2,(H
    ,23,25)/b15-12+;
    BNIVJTOABGYPDF-NTCAYCPXSA-N    		 C1CN(CCN2CCOCC2)C=COc3cccc(c3)c4cnn5C=CC
    (=Nc45)N1; c1cc-2cc(c1)O/C=C/N(CCNc3ccn4
    c(c2cn4)n3)CCN5CCOCC5; C1CN(CCN2CCOCC2)/
    C=C/Oc3cccc(c3)c4cnn5C=CC(=Nc45)N1; c1cc
    -2cc(c1)OC=CN(CCNc3ccn4c(c2cn4)n3)CCN5CC
    OCC5    		 10-(2-morpholin-4-ylethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
    33238
    Q8X    		 0 C14 H15 N3 O2 S InChI=1S/C14H15N3O2S/c15-
    11(14(18)19)9-20-8-10-4-5
    -13(17-7-10)12-3-1-2-6-16
    -12/h1-7,11H,8-9,15H2,(H,
    18,19)/t11-/m0/s1;
    ANWKVUXJRPIXEU-NSHDSACASA-N    		 N[C@@H](CSCc1ccc(nc1)c2ccccn2)C(O)=O; c1
    ccnc(c1)c2ccc(cn2)CSCC(C(=O)O)N; N[CH](C
    SCc1ccc(nc1)c2ccccn2)C(O)=O; c1ccnc(c1)c
    2ccc(cn2)CSC[C@@H](C(=O)O)N    		 (2~{R})-2-azanyl-3-[(6-pyridin-2-ylpyridin-3-yl)methylsulfanyl]propanal
    33239
    Q8Y
    CHEMBL2113484    		 6 C19 H23 N5 O4 InChI=1S/C19H23N5O4/c25-9
    -13-15(26)16(27)19(28-13)
    24-11-23-14-17(21-10-22-1
    8(14)24)20-8-4-7-12-5-2-1
    -3-6-12/h1-3,5-6,10-11,13
    ,15-16,19,25-27H,4,7-9H2,
    (H,20,21,22)/t13-,15-,16-
    ,19-/m1/s1;
    UBRRRMDHTZACMR-NVQRDWNXSA-N    		 OCC1OC(n2cnc3c(NCCCc4ccccc4)ncnc32)C(O)C
    1O; c1ccc(cc1)CCCNc2c3c(ncn2)n(cn3)C4C(C
    (C(O4)CO)O)O; c1ccc(cc1)CCCNc2c3c(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(NCCCc4ccccc4)ncnc23; OC[CH]1O[CH]([CH]
    (O)[CH]1O)n2cnc3c(NCCCc4ccccc4)ncnc23    		 N-(3-phenylpropyl)adenosine
    33240
    Q8Z
    ZINC000001678448    		 1 C8 H11 N O3 S InChI=1S/C8H11NO3S/c1-9(1
    2-2)13(10,11)8-6-4-3-5-7-
    8/h3-7H,1-2H3;
    MMJGXDYNUZWDSC-UHFFFAOYSA-N    		 CN(OC)S(=O)(=O)c1ccccc1; CON(C)[S](=O)(=
    O)c1ccccc1    		 ~{N}-methoxy-~{N}-methyl-benzenesulfonamide
    33241
    Q90    		 1 C27 H20 Cl N O7 S InChI=1S/C27H20ClNO7S/c28
    -20-9-13-22(25(15-20)36-1
    6-26(30)31)19-8-12-23(27(
    32)33)24(14-19)29-37(34,3
    5)21-10-6-18(7-11-21)17-4
    -2-1-3-5-17/h1-15,29H,16H
    2,(H,30,31)(H,32,33);
    YDWRNRQOOLQJFB-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cc2)S(=O)(=O)Nc3cc(ccc3C
    (=O)O)c4ccc(cc4OCC(=O)O)Cl; Clc1cc(OCC(=
    O)O)c(cc1)c1cc(NS(=O)(=O)c2ccc(cc2)c2ccc
    cc2)c(cc1)C(=O)O; OC(=O)COc1cc(Cl)ccc1c2
    ccc(C(O)=O)c(N[S](=O)(=O)c3ccc(cc3)c4ccc
    cc4)c2    		 4-[4-chloranyl-2-(2-hydroxy-2-oxoethyloxy)phenyl]-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
    33242
    Q92
    CHEMBL4166544    		 4 C16 H11 N O2 InChI=1S/C16H11NO2/c18-16
    (19)14-4-1-3-11(10-14)12-
    6-7-15-13(9-12)5-2-8-17-1
    5/h1-10H,(H,18,19);
    NVUDTXCAUAPCDL-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)O)c2ccc3c(c2)cccn3; OC(=
    O)c1cccc(c1)c2ccc3ncccc3c2    		 3-quinolin-6-ylbenzoic acid
    33243
    Q93
    ZINC000013320877    		 2 C19 H23 F N2 O3 InChI=1S/C19H23FN2O3/c20-
    14-3-5-15(6-4-14)21-7-9-2
    2(10-8-21)18(23)16-12-1-2
    -13(11-12)17(16)19(24)25/
    h3-6,12-13,16-17H,1-2,7-1
    1H2,(H,24,25)/t12-,13+,16
    -,17+/m0/s1;
    IGLAQRKZPMAAST-UWWPHRKUSA-N    		 c1cc(ccc1N2CCN(CC2)C(=O)C3C4CCC(C4)C3C(=
    O)O)F; O=C(C1C(C(=O)O)C2CCC1C2)N1CCN(CC1
    )c1ccc(F)cc1; OC(=O)[CH]1[CH]2CC[CH](C2)
    [CH]1C(=O)N3CCN(CC3)c4ccc(F)cc4; OC(=O)[
    C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)N3C
    CN(CC3)c4ccc(F)cc4; c1cc(ccc1N2CCN(CC2)C
    (=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C(=O)O)
    F    		 (1R,2R,3S,4S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
    33244
    Q94
    CHEMBL3769558
    ZINC000653715028    		 4 C12 H16 N8 O2 S2 InChI=1S/C12H16N8O2S2/c1-
    6(21)13-9-16-17-11(23-9)1
    5-8-3-4-20(5-8)12-19-18-1
    0(24-12)14-7(2)22/h8H,3-5
    H2,1-2H3,(H,15,17)(H,13,1
    6,21)(H,14,18,22)/t8-/m1/
    s1;
    YVDVVIJXVARLFM-MRVPVSSYSA-N    		 CC(=O)Nc1sc(N[CH]2CCN(C2)c3sc(NC(C)=O)nn
    3)nn1; CC(=O)Nc1nnc(s1)NC2CCN(C2)c3nnc(s
    3)NC(=O)C; CC(=O)Nc1nnc(s1)N[C@@H]2CCN(C
    2)c3nnc(s3)NC(=O)C; c3(N1CCC(C1)Nc2nnc(N
    C(C)=O)s2)sc(nn3)NC(C)=O; CC(=O)Nc1sc(N[
    C@@H]2CCN(C2)c3sc(NC(C)=O)nn3)nn1    		 N-{5-[(3R)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
    33245
    Q95    		 3 C14 H15 N S InChI=1S/C14H15NS/c1-11-6
    -2-4-8-13(11)16-14-9-5-3-
    7-12(14)10-15/h2-9H,10,15
    H2,1H3;
    CGBSXMIZWLICSP-UHFFFAOYSA-N    		 Cc1ccccc1Sc2ccccc2CN [2-(2-methylphenyl)sulfanylphenyl]methanamine
    33246
    Q96
    CHEMBL4925930
    ZINC000004825077    		 2 C8 H13 N3 O2 S InChI=1S/C8H13N3O2S/c1-10
    -8-4-3-6(5-7(8)9)14(12,13
    )11-2/h3-5,10-11H,9H2,1-2
    H3;
    BSCVJYVFYUNMQC-UHFFFAOYSA-N    		 CNc1ccc(cc1N)[S](=O)(=O)NC; CNc1ccc(cc1N
    )S(=O)(=O)NC    		 3-azanyl-~{N}-methyl-4-(methylamino)benzenesulfonamide
    33247
    Q97
    CHEMBL1091658
    ZINC000049109511    		 2 C24 H24 O3 InChI=1S/C24H24O3/c1-3-23
    (17-5-11-20(25)12-6-17)24
    (18-7-13-21(26)14-8-18)19
    -9-15-22(16-10-19)27-4-2/
    h5-16,25-26H,3-4H2,1-2H3/
    b24-23-;
    ARCUKWDDBMOVTN-VHXPQNKSSA-N    		 CC/C(=C(\c1ccc(cc1)O)/c2ccc(cc2)OCC)/c3c
    cc(cc3)O; O(c1ccc(cc1)/C(c2ccc(O)cc2)=C(
    \c3ccc(O)cc3)CC)CC; CCOc1ccc(cc1)C(=C(/C
    C)c2ccc(O)cc2)/c3ccc(O)cc3; CCOc1ccc(cc1
    )C(=C(CC)c2ccc(O)cc2)c3ccc(O)cc3; CCC(=C
    (c1ccc(cc1)O)c2ccc(cc2)OCC)c3ccc(cc3)O    		 4,4'-[(1Z)-1-(4-ethoxyphenyl)but-1-ene-1,2-diyl]diphenol
    33248
    Q98    		 1 C17 H17 N5 O2 InChI=1S/C17H17N5O2/c23-1
    7-13-3-1-2-12(10-13)14-11
    -20-22-7-4-15(21-16(14)22
    )18-5-8-24-9-6-19-17/h1-4
    ,7,10-11H,5-6,8-9H2,(H,18
    ,21)(H,19,23);
    SOQJGMPMKVQEAL-UHFFFAOYSA-N    		 O=C1NCCOCCNc2ccn3ncc(c4cccc1c4)c3n2; c1c
    c-2cc(c1)C(=O)NCCOCCNc3ccn4c(c2cn4)n3    		 11-oxa-8,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-7-one
    33249
    Q99    		 2 C21 H18 Cl N3 O5 InChI=1S/C21H18ClN3O5/c22
    -12-7-13(9-14(8-12)30-20-
    11-19(27)25-20)29-6-5-23-
    21(28)16-10-18(26)24-17-4
    -2-1-3-15(16)17/h1-4,7-10
    ,20H,5-6,11H2,(H,23,28)(H
    ,24,26)(H,25,27)/t20-/m0/
    s1;
    SNQHLYWSRJDLGK-FQEVSTJZSA-N    		 c1ccc2c(c1)C(=CC(=O)N2)C(=O)NCCOc3cc(cc(
    c3)Cl)OC4CC(=O)N4; Clc1cc(OCCNC(=O)C2=CC
    (=O)Nc3ccccc23)cc(O[C@H]4CC(=O)N4)c1; c1
    ccc2c(c1)C(=CC(=O)N2)C(=O)NCCOc3cc(cc(c3
    )Cl)O[C@H]4CC(=O)N4; Clc1cc(OCCNC(=O)C2=
    CC(=O)Nc3ccccc23)cc(O[CH]4CC(=O)N4)c1; O
    =C1Nc2ccccc2C(=C1)C(=O)NCCOc1cc(Cl)cc(OC
    2CC(=O)N2)c1    		 N-[2-(3-chloro-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
    33250
    Q9A
    CHEMBL3770033
    ZINC000653715031    		 8 C12 H16 N8 O2 S2 InChI=1S/C12H16N8O2S2/c1-
    6(21)13-9-16-17-11(23-9)1
    5-8-3-4-20(5-8)12-19-18-1
    0(24-12)14-7(2)22/h8H,3-5
    H2,1-2H3,(H,15,17)(H,13,1
    6,21)(H,14,18,22)/t8-/m0/
    s1;
    YVDVVIJXVARLFM-QMMMGPOBSA-N    		 CC(=O)Nc1sc(N[CH]2CCN(C2)c3sc(NC(C)=O)nn
    3)nn1; CC(=O)Nc1sc(N[C@H]2CCN(C2)c3sc(NC
    (C)=O)nn3)nn1; CC(=O)Nc1nnc(s1)N[C@H]2CC
    N(C2)c3nnc(s3)NC(=O)C; C2C(CN(c1nnc(NC(C
    )=O)s1)C2)Nc3nnc(NC(C)=O)s3; CC(=O)Nc1nn
    c(s1)NC2CCN(C2)c3nnc(s3)NC(=O)C    		 N-{5-[(3S)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
    33251
    Q9B    		 1 C18 H19 N5 O InChI=1S/C18H19N5O/c24-18
    -14-6-4-5-13(11-14)15-12-
    21-23-10-7-16(22-17(15)23
    )19-8-2-1-3-9-20-18/h4-7,
    10-12H,1-3,8-9H2,(H,19,22
    )(H,20,24);
    FZYFWWFZJSULHK-UHFFFAOYSA-N    		 O=C1NCCCCCNc2ccn3ncc(c4cccc1c4)c3n2; c1c
    c-2cc(c1)C(=O)NCCCCCNc3ccn4c(c2cn4)n3    		 8,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-7-one
    33252
    Q9C
    CHEMBL78630
    ZINC000001532818    		 13 C9 H21 N3 O InChI=1S/C9H21N3O/c1-9(13
    )12-8-3-2-6-11-7-4-5-10/h
    11H,2-8,10H2,1H3,(H,12,13
    );
    FONIWJIDLJEJTL-UHFFFAOYSA-N    		 CC(=O)NCCCCNCCCN; O=C(NCCCCNCCCN)C N-{4-[(3-aminopropyl)amino]butyl}acetamide;
    N8-acetylspermidine
    33253
    Q9D    		 1 C18 H18 N2 O5 InChI=1S/C18H18N2O5/c1-13
    (21)17(11-15-8-5-9-16(10-
    15)20(23)24)19-18(22)25-1
    2-14-6-3-2-4-7-14/h2-10,1
    7H,11-12H2,1H3,(H,19,22)/
    t17-/m0/s1;
    XMNMBBOQTUQLRM-KRWDZBQOSA-N    		 CC(=O)[CH](Cc1cccc(c1)[N+]([O-])=O)NC(=O
    )OCc2ccccc2; c1c(cc(cc1)CC(C(C)=O)NC(=O)
    OCc2ccccc2)[N+](=O)[O-]; CC(=O)C(Cc1cccc
    (c1)[N+](=O)[O-])NC(=O)OCc2ccccc2; CC(=O
    )[C@H](Cc1cccc(c1)[N+](=O)[O-])NC(=O)OCc
    2ccccc2; CC(=O)[C@H](Cc1cccc(c1)[N+]([O-
    ])=O)NC(=O)OCc2ccccc2    		 benzyl [(2S)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate
    33254
    Q9E
    CHEMBL4757224    		 1 C23 H30 N4 O6 S InChI=1S/C23H30N4O6S/c1-1
    4(28)27-10-6-9-19(27)21(3
    0)24-17-11-33-23(32)16-8-
    5-4-7-15(16)12-34-13-18(2
    5-20(17)29)22(31)26(2)3/h
    4-5,7-8,17-19H,6,9-13H2,1
    -3H3,(H,24,30)(H,25,29)/t
    17-,18-,19+/m1/s1;
    URYMNBQTISFUDY-QRVBRYPASA-N    		 CN(C)C(=O)[CH]1CSCc2ccccc2C(=O)OC[CH](NC
    (=O)[CH]3CCCN3C(C)=O)C(=O)N1; CN(C)C(=O)
    [C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@
    @H]3CCCN3C(C)=O)C(=O)N1; CC(=O)N1CCC[C@H
    ]1C(=O)N[C@@H]2COC(=O)c3ccccc3CSC[C@@H](
    NC2=O)C(=O)N(C)C; CC(=O)N1CCCC1C(=O)NC2C
    OC(=O)c3ccccc3CSCC(NC2=O)C(=O)N(C)C    		 (5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide;
    (5~{S},8~{R})-8-[[(2~{S})-1-ethanoyl-2,3-dihydropyrrol-2-yl]carbonylamino]-~{N},~{N}-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
    33255
    Q9F    		 1 C25 H18 Cl N O5 S InChI=1S/C25H18ClNO5S/c26
    -20-10-6-18(7-11-20)19-14
    -22(24(25(29)30)23(28)15-
    19)27-33(31,32)21-12-8-17
    (9-13-21)16-4-2-1-3-5-16/
    h1-15,27-28H,(H,29,30);
    KWHDJLGHDADXTA-UHFFFAOYSA-N    		 OC(=O)c1c(O)cc(cc1N[S](=O)(=O)c2ccc(cc2)
    c3ccccc3)c4ccc(Cl)cc4; c1ccc(cc1)c2ccc(c
    c2)S(=O)(=O)Nc3cc(cc(c3C(=O)O)O)c4ccc(cc
    4)Cl    		 4-(4-chlorophenyl)-2-oxidanyl-6-[(4-phenylphenyl)sulfonylamino]benzoic acid
    33256
    Q9G
    CHEMBL1927262
    ZINC000082153657    		 1 C17 H17 F N4 InChI=1S/C17H17FN4/c1-9-6
    -7-10(18)8-13(9)15-12-5-3
    -2-4-11(12)14-16(19)21-22
    -17(14)20-15/h6-8H,2-5H2,
    1H3,(H3,19,20,21,22);
    YPULTKAHHAYKOE-UHFFFAOYSA-N    		 Cc1ccc(cc1c2c3c(c4c(n[nH]c4n2)N)CCCC3)F;
    Cc1ccc(F)cc1c2nc3[nH]nc(N)c3c4CCCCc24    		 5-(5-FLUORO-2-METHYLPHENYL)-6,7,8,9-TETRAHYDRO-3H-PYRAZOLO[3,4-C]ISOQUINOLIN-1-AMINE
    33257
    Q9H    		 1 C25 H31 N11 O8 InChI=1S/C25H31N11O8/c26-
    3-4-28-21-15-22(31-9-30-2
    1)35(10-33-15)24-18(40)17
    (39)12(44-24)7-42-5-1-2-1
    3-34-14-20(27)29-8-32-23(
    14)36(13)25-19(41)16(38)1
    1(6-37)43-25/h8-12,16-19,
    24-25,37-41H,3-7,26H2,(H2
    ,27,29,32)(H,28,30,31)/t1
    1-,12-,16-,17-,18-,19-,24
    -,25-/m1/s1;
    SCMIFBNZCXBOAA-AKONZDDMSA-N    		 NCCNc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc
    4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O
    )[C@H]6O)[C@@H](O)[C@H]3O; NCCNc1ncnc2n(
    cnc12)[CH]3O[CH](COCC#Cc4nc5c(N)ncnc5n4[
    CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O
    ; c1nc(c2c(n1)n(c(n2)C#CCOCC3C(C(C(O3)n4
    cnc5c4ncnc5NCCN)O)O)C6C(C(C(O6)CO)O)O)N;
    c1nc(c2c(n1)n(c(n2)C#CCOC[C@@H]3[C@H]([
    C@H]([C@@H](O3)n4cnc5c4ncnc5NCCN)O)O)[C@
    H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N    		 (2~{R},3~{R},4~{S},5~{R})-2-[6-azanyl-8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-(2-azanylethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
    33258
    Q9I
    ZINC000001678442    		 1 C8 H10 Cl N O3 S InChI=1S/C8H10ClNO3S/c1-1
    0(13-2)14(11,12)8-5-3-7(9
    )4-6-8/h3-6H,1-2H3;
    RVRVDFJSEKCDKN-UHFFFAOYSA-N    		 CON(C)[S](=O)(=O)c1ccc(Cl)cc1; CN(OC)S(=
    O)(=O)c1ccc(cc1)Cl    		 4-chloranyl-~{N}-methoxy-~{N}-methyl-benzenesulfonamide
    33259
    Q9J
    CHEMBL4527824    		 2 C17 H17 N5 O2 S InChI=1S/C17H17N5O2S/c18-
    16(24)14-15(9-1-2-13-11(5
    -9)19-7-25-13)21-22-6-8-3
    -10(12(23)4-8)20-17(14)22
    /h1-2,5,7-8,10,12,20,23H,
    3-4,6H2,(H2,18,24)/t8-,10
    +,12+/m1/s1;
    IYLHBITVRJLWLH-QRTLGDNMSA-N    		 NC(=O)c1c2N[C@H]3C[C@H](C[C@@H]3O)Cn2nc1
    c4ccc5scnc5c4; c1cc2c(cc1c3c(c4n(n3)C[C@
    @H]5C[C@H](N4)[C@H](C5)O)C(=O)N)ncs2; NC
    (=O)c1c2N[CH]3C[CH](C[CH]3O)Cn2nc1c4ccc5
    scnc5c4; c1cc2c(cc1c3c(c4n(n3)CC5CC(N4)C
    (C5)O)C(=O)N)ncs2; C5C4Cn3c(c(C(N)=O)c(c
    2cc1c(scn1)cc2)n3)NC(C4)C5O    		 (5S,6S,8R)-2-(1,3-benzothiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide
    33260
    Q9K    		 1 C26 H34 N12 O7 InChI=1S/C26H34N12O7/c27-
    4-2-6-36(7-12-17(40)19(42
    )25(44-12)37-11-34-15-21(
    28)30-9-32-23(15)37)5-1-3
    -14-35-16-22(29)31-10-33-
    24(16)38(14)26-20(43)18(4
    1)13(8-39)45-26/h9-13,17-
    20,25-26,39-43H,2,4-8,27H
    2,(H2,28,30,32)(H2,29,31,
    33)/t12-,13-,17-,18-,19-,
    20-,25-,26-/m1/s1;
    WXECJKFATFMCJP-DQSURDJZSA-N    		 NCCCN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CO)
    [CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O)
    n5cnc6c(N)ncnc56; NCCCN(CC#Cc1nc2c(N)ncn
    c2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C[
    C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)n
    cnc56; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C
    @@H]([C@H](O3)CN(CCCN)CC#Cc4nc5c(ncnc5n4
    [C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N)O)
    O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC
    N)CC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N)
    O)O)N    		 (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-(3-azanylpropyl)amino]methyl]oxolane-3,4-diol
    33261
    Q9L    		 1 C25 H18 Cl N O4 S InChI=1S/C25H18ClNO4S/c26
    -21-11-6-19(7-12-21)20-10
    -15-23(25(28)29)24(16-20)
    27-32(30,31)22-13-8-18(9-
    14-22)17-4-2-1-3-5-17/h1-
    16,27H,(H,28,29);
    QVCMKVFCMWPIHK-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1N[S](=O)(=O)c2ccc(cc2)c3c
    cccc3)c4ccc(Cl)cc4; c1ccc(cc1)c2ccc(cc2)
    S(=O)(=O)Nc3cc(ccc3C(=O)O)c4ccc(cc4)Cl    		 4-(4-chlorophenyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
    33262
    Q9M
    CHEMBL3769936
    ZINC000653714956    		 2 C23 H21 N7 O3 S2 InChI=1S/C23H21N7O3S2/c31
    -18(11-15-7-3-1-4-8-15)24
    -20-26-28-22(34-20)30-13-
    17(14-30)33-23-29-27-21(3
    5-23)25-19(32)12-16-9-5-2
    -6-10-16/h1-10,17H,11-14H
    2,(H,24,26,31)(H,25,27,32
    );
    GBCGCMNKHTXFKN-UHFFFAOYSA-N    		 c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CC(C3)Oc4nnc
    (s4)NC(=O)Cc5ccccc5; O=C(Cc1ccccc1)Nc2sc
    (OC3CN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2;
    C3(CN(c2sc(NC(Cc1ccccc1)=O)nn2)C3)Oc5nnc
    (NC(=O)Cc4ccccc4)s5    		 2-phenyl-N-{5-[(1-{5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}azetidin-3-yl)oxy]-1,3,4-thiadiazol-2-yl}acetamide
    33263
    Q9N    		 1 C27 H34 N12 O8 InChI=1S/C27H34N12O8/c28-
    5-1-4-15(40)31-7-12-18(41
    )21(44)27(46-12)39-14(37-
    17-23(30)33-10-35-25(17)3
    9)3-2-6-45-8-13-19(42)20(
    43)26(47-13)38-11-36-16-2
    2(29)32-9-34-24(16)38/h9-
    13,18-21,26-27,41-44H,1,4
    -8,28H2,(H,31,40)(H2,29,3
    2,34)(H2,30,33,35)/t12-,1
    3-,18-,19-,20-,21-,26-,27
    -/m1/s1;
    FSTDOBBDPHECFF-GMIOVBLFSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5
    c(ncnc5n4C6C(C(C(O6)CNC(=O)CCCN)O)O)N)O)
    O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@
    H]([C@H](O3)COCC#Cc4nc5c(ncnc5n4[C@H]6[C
    @@H]([C@@H]([C@H](O6)CNC(=O)CCCN)O)O)N)O
    )O)N; NCCCC(=O)NC[C@H]1O[C@H]([C@H](O)[C
    @@H]1O)n2c(nc3c(N)ncnc23)C#CCOC[C@H]4O[C
    @H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56; N
    CCCC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(n
    c3c(N)ncnc23)C#CCOC[CH]4O[CH]([CH](O)[CH
    ]4O)n5cnc6c(N)ncnc56    		 ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-azanyl-butanamide
    33264
    Q9O    		 1 C15 H17 N O2 S InChI=1S/C15H17NO2S/c1-16
    (2)10-11-5-3-4-6-14(11)19
    -15-8-7-12(17)9-13(15)18/
    h3-9,17-18H,10H2,1-2H3;
    XGVORBBXGSPMOG-UHFFFAOYSA-N    		 CN(C)Cc1ccccc1Sc2ccc(cc2O)O; CN(C)Cc1ccc
    cc1Sc2ccc(O)cc2O    		 4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol
    33265
    Q9P
    CHEMBL2289491
    ZINC000095485879    		 1 C12 H9 Cl N4 O InChI=1S/C12H9ClN4O/c13-1
    0-9(6-8-4-2-1-3-5-8)11(18
    )17-12(16-10)14-7-15-17/h
    1-5,7,18H,6H2;
    AFMPXANNRQOFLA-UHFFFAOYSA-N    		 Oc1n2ncnc2nc(Cl)c1Cc3ccccc3; c1ccc(cc1)C
    c2c(nc3ncnn3c2O)Cl    		 Azolopyrimidine
    33266
    Q9Q    		 9 C24 H37 N3 O9 S InChI=1S/C24H37N3O9S/c1-1
    7-21(29)22(30)23(31)24(36
    -17)37-16-18-2-4-20(5-3-1
    8)35-15-19-14-27(26-25-19
    )6-8-32-10-12-34-13-11-33
    -9-7-28/h2-5,14,17,21-24,
    28-31H,6-13,15-16H2,1H3/t
    17-,21+,22+,23-,24-/m0/s1;
    YKPIHJOKBVPCNG-BQEPTVRSSA-N    		 C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)SCc2
    ccc(cc2)OCc3cn(nn3)CCOCCOCCOCCO)O)O)O; C
    [CH]1O[CH](SCc2ccc(OCc3cn(CCOCCOCCOCCO)n
    n3)cc2)[CH](O)[CH](O)[CH]1O; C[C@@H]1O[C
    @@H](SCc2ccc(OCc3cn(CCOCCOCCOCCO)nn3)cc2
    )[C@@H](O)[C@H](O)[C@@H]1O; CC1C(C(C(C(O
    1)SCc2ccc(cc2)OCc3cn(nn3)CCOCCOCCOCCO)O)
    O)O    		 4-((1-(2-(2-(2-(2-hydroxyethoxy)ethoxy)ethoxy)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)benzyl-a-L-thiofucoside;
    (2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[4-[[1-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methoxy]p henyl]methylsulfanyl]-6-methyl-oxane-3,4,5-triol
    33267
    Q9R    		 2 C25 H17 Cl F N O5 S InChI=1S/C25H17ClFNO5S/c2
    6-21-13-17(8-11-22(21)27)
    18-12-20(25(30)31)24(29)2
    3(14-18)28-34(32,33)19-9-
    6-16(7-10-19)15-4-2-1-3-5
    -15/h1-14,28-29H,(H,30,31
    );
    RNWNKFVHTIUWBB-UHFFFAOYSA-N    		 OC(=O)c1cc(cc(N[S](=O)(=O)c2ccc(cc2)c3cc
    ccc3)c1O)c4ccc(F)c(Cl)c4; c1ccc(cc1)c2cc
    c(cc2)S(=O)(=O)Nc3cc(cc(c3O)C(=O)O)c4ccc
    (c(c4)Cl)F    		 5-(3-chloranyl-4-fluoranyl-phenyl)-2-oxidanyl-3-[(4-phenylphenyl)sulfonylamino]benzoic acid
    33268
    Q9S    		 4 C9 H13 N7 O S2 InChI=1S/C9H13N7OS2/c10-6
    -12-14-8(18-6)16-3-1-5(2-
    4-16)17-9-15-13-7(11)19-9
    /h5H,1-4H2,(H2,10,12)(H2,
    11,13);
    RUDRLRZJXZZCQT-UHFFFAOYSA-N    		 C1CN(CCC1Oc2nnc(s2)N)c3nnc(s3)N; Nc3nnc(
    OC1CCN(CC1)c2nnc(N)s2)s3; Nc1sc(OC2CCN(C
    C2)c3sc(N)nn3)nn1    		 5-{4-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]piperidin-1-yl}-1,3,4-thiadiazol-2-amine
    33269
    Q9T
    ZINC000012428294    		 1 C10 H4 Br2 F3 N O2 InChI=1S/C10H4Br2F3NO2/c1
    1-4-1-5(9(17)6(12)2-4)7-3
    -8(16-18-7)10(13,14)15/h1
    -3,17H;
    UPPPIWMLZRPTQQ-UHFFFAOYSA-N    		 Oc1c(Br)cc(Br)cc1c2onc(c2)C(F)(F)F; c1c(
    cc(c(c1c2cc(no2)C(F)(F)F)O)Br)Br    		 2,4-bis(bromanyl)-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenol
    33270
    Q9U    		 2 C15 H19 N5 O S InChI=1S/C15H19N5OS/c1-7-
    11-8(4-15(2,3)5-10(11)21)
    12(18-7)9-6-22-14(19-9)20
    -13(16)17/h6,18H,4-5H2,1-
    3H3,(H4,16,17,19,20);
    DRJITSMHAYLRJA-UHFFFAOYSA-N    		 Cc1c2c(c([nH]1)c3csc(n3)N=C(N)N)CC(CC2=O
    )(C)C; Cc1[nH]c(c2CC(C)(C)CC(=O)c12)c3cs
    c(N=C(N)N)n3    		 2-[4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-2~{H}-isoindol-1-yl)-1,3-thiazol-2-yl]guanidine
    33271
    Q9V
    CHEMBL3771046
    ZINC000653694236    		 2 C13 H17 N7 O3 S2 InChI=1S/C13H17N7O3S2/c1-
    7(21)14-10-16-18-12(24-10
    )20-5-3-9(4-6-20)23-13-19
    -17-11(25-13)15-8(2)22/h9
    H,3-6H2,1-2H3,(H,14,16,21
    )(H,15,17,22);
    UTGXSPFIBVKMDL-UHFFFAOYSA-N    		 CC(=O)Nc1nnc(s1)N2CCC(CC2)Oc3nnc(s3)NC(=
    O)C; C2C(CCN(c1nnc(NC(C)=O)s1)C2)Oc3nnc(
    NC(C)=O)s3; CC(=O)Nc1sc(OC2CCN(CC2)c3sc(
    NC(C)=O)nn3)nn1    		 N-[5-(4-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]oxy}piperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide
    33272
    Q9W
    CHEMBL2113406    		 3 C20 H25 N5 O4 InChI=1S/C20H25N5O4/c26-1
    0-14-16(27)17(28)20(29-14
    )25-12-24-15-18(22-11-23-
    19(15)25)21-9-5-4-8-13-6-
    2-1-3-7-13/h1-3,6-7,11-12
    ,14,16-17,20,26-28H,4-5,8
    -10H2,(H,21,22,23)/t14-,1
    6-,17-,20-/m1/s1;
    QNQVVNSRYWTXJV-WVSUBDOOSA-N    		 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(
    NCCCCc4ccccc4)ncnc23; c1ccc(cc1)CCCCNc2c
    3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O; c1ccc(c
    c1)CCCCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C
    @@H]([C@H](O4)CO)O)O; OCC1OC(n2cnc3c(NCC
    CCc4ccccc4)ncnc32)C(O)C1O; OC[CH]1O[CH](
    [CH](O)[CH]1O)n2cnc3c(NCCCCc4ccccc4)ncnc
    23    		 N-(4-phenylbutyl)adenosine
    33273
    Q9X
    ZINC000023763090    		 1 C17 H19 Br N6 S InChI=1S/C17H19BrN6S/c1-1
    1-3-5-12(6-4-11)20-17-22-
    15(21-16(19)23-17)10-24(2
    )9-13-7-8-14(18)25-13/h3-
    8H,9-10H2,1-2H3,(H3,19,20
    ,21,22,23);
    SDRWRCFYVVTRSA-UHFFFAOYSA-N    		 Cc1ccc(cc1)Nc2nc(nc(n2)N)CN(C)Cc3ccc(s3)
    Br; CN(Cc1sc(Br)cc1)Cc2nc(N)nc(Nc3ccc(C)
    cc3)n2    		 6-[[(5-bromanylthiophen-2-yl)methyl-methyl-amino]methyl]-~{N}4-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
    33274
    Q9Y    		 1 C9 H16 N4 O2 InChI=1S/C9H16N4O2/c1-6(2
    )4-5-13-7(8(14)10-3)9(15)
    11-12-13/h6,15H,4-5H2,1-3
    H3,(H,10,14);
    DKBFJEZTUMLWCW-UHFFFAOYSA-N    		 CNC(=O)c1n(CCC(C)C)nnc1O; CC(C)CCn1c(c(n
    n1)O)C(=O)NC    		 ~{N}-methyl-3-(3-methylbutyl)-5-oxidanyl-1,2,3-triazole-4-carboxamide
    33275
    Q9Z
    CHEMBL4081301    		 1 C7 H13 N3 O InChI=1S/C7H13N3O/c1-6(2)
    3-4-10-5-7(11)8-9-10/h6H,
    3-5H2,1-2H3;
    NRFSJPLMHMLGTM-UHFFFAOYSA-N    		 CC(C)CCN1CC(=O)N=N1 3-(3-methylbutyl)-4~{H}-1,2,3-triazol-5-one
    33276
    QA0    		 2 C26 H18 Cl N O6 S InChI=1S/C26H18ClNO6S/c27
    -20-10-6-18(7-11-20)19-14
    -22(25(29)30)24(26(31)32)
    23(15-19)28-35(33,34)21-1
    2-8-17(9-13-21)16-4-2-1-3
    -5-16/h1-15,28H,(H,29,30)
    (H,31,32);
    YTJHZNUCWYZRPQ-UHFFFAOYSA-N    		 OC(=O)c1cc(cc(N[S](=O)(=O)c2ccc(cc2)c3cc
    ccc3)c1C(O)=O)c4ccc(Cl)cc4; c1ccc(cc1)c2
    ccc(cc2)S(=O)(=O)Nc3cc(cc(c3C(=O)O)C(=O)
    O)c4ccc(cc4)Cl    		 5-(4-chlorophenyl)-3-[(4-phenylphenyl)sulfonylamino]phthalic acid
    33277
    QA1
    CHEMBL1479
    DB01406
    ZINC000003881958    		 1 C22 H27 N O2 InChI=1S/C22H27NO2/c1-4-2
    2(24)10-8-18-16-6-5-15-11
    -19-14(13-23-25-19)12-20(
    15,2)17(16)7-9-21(18,22)3
    /h1,11,13,16-18,24H,5-10,
    12H2,2-3H3/t16-,17+,18+,2
    0+,21+,22+/m1/s1;
    POZRVZJJTULAOH-LHZXLZLDSA-N    		 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)
    O)CCC4=Cc5c(cno5)C[C@]34C; C[C]12Cc3cnoc
    3C=C1CC[CH]4[CH]2CC[C]5(C)[CH]4CC[C]5(O)
    C#C; C[C@]12Cc3cnoc3C=C1CC[C@@H]4[C@@H]2
    CC[C@@]5(C)[C@H]4CC[C@@]5(O)C#C; CC12CCC
    3C(C1CCC2(C#C)O)CCC4=Cc5c(cno5)CC34C; C2
    1C(C(C#C)(CC1)O)(CCC3C2CCC=4C3(Cc5c(C=4)
    onc5)C)C    		 Danazol;
    (1R,3aS,3bR,10aR,10bS,12aS)-1-ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8 ]phenanthro[3,2-d][1,2]oxazol-1-ol
    33278
    QA2
    CHEMBL1256714
    ZINC000008660412    		 3 C18 H22 N6 O4 InChI=1S/C18H22N6O4/c19-1
    1-3-1-10(2-4-11)5-6-20-16
    -13-17(22-8-21-16)24(9-23
    -13)18-15(27)14(26)12(7-2
    5)28-18/h1-4,8-9,12,14-15
    ,18,25-27H,5-7,19H2,(H,20
    ,21,22)/t12-,14-,15-,18-/
    m1/s1;
    XTPOZVLRZZIEBW-SCFUHWHPSA-N    		 Nc1ccc(CCNc2ncnc3n(cnc23)[C@@H]4O[C@H](C
    O)[C@@H](O)[C@H]4O)cc1; Nc1ccc(cc1)CCNc1
    ncnc2c1ncn2C1OC(CO)C(O)C1O; Nc1ccc(CCNc2
    ncnc3n(cnc23)[CH]4O[CH](CO)[CH](O)[CH]4O
    )cc1; c1cc(ccc1CCNc2c3c(ncn2)n(cn3)[C@H]
    4[C@@H]([C@@H]([C@H](O4)CO)O)O)N; c1cc(c
    cc1CCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O
    )N    		 N-[2-(4-aminophenyl)ethyl]adenosine
    33279
    QA3    		 1 C25 H18 Cl N O5 S InChI=1S/C25H18ClNO5S/c26
    -19-9-13-21(24(28)15-19)1
    8-8-12-22(25(29)30)23(14-
    18)27-33(31,32)20-10-6-17
    (7-11-20)16-4-2-1-3-5-16/
    h1-15,27-28H,(H,29,30);
    FXWQMXHEUOMIKE-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1N[S](=O)(=O)c2ccc(cc2)c3c
    cccc3)c4ccc(Cl)cc4O; c1ccc(cc1)c2ccc(cc2
    )S(=O)(=O)Nc3cc(ccc3C(=O)O)c4ccc(cc4O)Cl    		 4-(4-chloranyl-2-oxidanyl-phenyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
    33280
    QA4
    CHEMBL3769897
    ZINC000653697664    		 8 C19 H25 N7 O3 S2 InChI=1S/C19H25N7O3S2/c27
    -14(9-11-1-2-11)20-16-22-
    24-18(30-16)26-7-5-13(6-8
    -26)29-19-25-23-17(31-19)
    21-15(28)10-12-3-4-12/h11
    -13H,1-10H2,(H,20,22,27)(
    H,21,23,28);
    JHCGNAVCXZTYNC-UHFFFAOYSA-N    		 C1CC1CC(=O)Nc2nnc(s2)N3CCC(CC3)Oc4nnc(s4
    )NC(=O)CC5CC5; N(C(CC1CC1)=O)c5nnc(OC4CC
    N(c2sc(nn2)NC(CC3CC3)=O)CC4)s5; O=C(CC1C
    C1)Nc2sc(OC3CCN(CC3)c4sc(NC(=O)CC5CC5)nn
    4)nn2    		 2-cyclopropyl-N-{5-[4-({5-[(cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
    33281
    QA5    		 1 C16 H23 N5 O S InChI=1S/C16H23N5OS/c1-8(
    2)5-6-11-13(10(4)22)9(3)1
    9-14(11)12-7-23-16(20-12)
    21-15(17)18/h7-8,19H,5-6H
    2,1-4H3,(H4,17,18,20,21);
    YZWJPMSKJVDNPW-UHFFFAOYSA-N    		 Cc1c(c(c([nH]1)c2csc(n2)N=C(N)N)CCC(C)C)
    C(=O)C; CC(C)CCc1c([nH]c(C)c1C(C)=O)c2cs
    c(N=C(N)N)n2    		 2-[4-[4-ethanoyl-5-methyl-3-(3-methylbutyl)-1~{H}-pyrrol-2-yl]-1,3-thiazol-2-yl]guanidine
    33282
    QA6    		 3 C19 H23 N5 O5 InChI=1S/C19H23N5O5/c25-8
    -13-15(27)16(28)19(29-13)
    24-10-23-14-17(21-9-22-18
    (14)24)20-7-1-2-11-3-5-12
    (26)6-4-11/h3-6,9-10,13,1
    5-16,19,25-28H,1-2,7-8H2,
    (H,20,21,22)/t13-,15-,16-
    ,19-/m1/s1;
    UNEQRQPOYXLYJS-NVQRDWNXSA-N    		 c1cc(ccc1CCCNc2c3c(ncn2)n(cn3)[C@H]4[C@@
    H]([C@@H]([C@H](O4)CO)O)O)O; c1cc(ccc1CC
    CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O)O;
    Oc1ccc(cc1)CCCNc1ncnc2c1ncn2C1OC(CO)C(O)
    C1O; OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(
    NCCCc4ccc(O)cc4)ncnc23; OC[C@H]1O[C@H]([
    C@H](O)[C@@H]1O)n2cnc3c(NCCCc4ccc(O)cc4)
    ncnc23    		 N-[3-(4-hydroxyphenyl)propyl]adenosine
    33283
    QA7    		 3 C16 H22 N5 O9 P InChI=1S/C16H22N5O9P/c1-7
    (2)3-8(22)16(25)30-31(26,
    27)28-4-9-11(23)12(24)15(
    29-9)21-6-20-10-13(17)18-
    5-19-14(10)21/h5-7,9,11-1
    2,15,23-24H,3-4H2,1-2H3,(
    H,26,27)(H2,17,18,19)/t9-
    ,11-,12-,15-/m1/s1;
    QRKXCZFTEMACEI-SDBHATRESA-N    		 CC(C)CC(=O)C(=O)OP(=O)(O)OC[C@@H]1[C@H](
    [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; CC(C
    )CC(=O)C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3
    c2ncnc3N)O)O; CC(C)CC(=O)C(=O)O[P](O)(=O
    )OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c
    (N)ncnc23; CC(C)CC(C(=O)OP(OCC1OC(C(C1O)
    O)n3cnc2c(N)ncnc23)(=O)O)=O; CC(C)CC(=O)
    C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]
    1O)n2cnc3c(N)ncnc23    		 5'-O-{(S)-hydroxy[(4-methyl-2-oxopentanoyl)oxy]phosphoryl}adenosine
    33284
    QA8    		 1 C7 H10 O5 InChI=1S/C7H10O5/c1-2-4(3
    -5(8)9)6(10)7(11)12/h4H,2
    -3H2,1H3,(H,8,9)(H,11,12)
    /t4-/m1/s1;
    SWPMNQDYIMXOTM-SCSAIBSYSA-N    		 CC[C@H](CC(=O)O)C(=O)C(=O)O; CC[C@H](CC(
    O)=O)C(=O)C(O)=O; CCC(CC(=O)O)C(=O)C(=O)
    O; CC[CH](CC(O)=O)C(=O)C(O)=O    		 (3~{R})-3-ethyl-2-oxidanylidene-pentanedioic acid
    33285
    QA9
    CHEMBL338802
    DB13726
    ZINC000003873927    		 1 C7 H10 N4 O2 S InChI=1S/C7H10N4O2S/c8-5-
    1-3-6(4-2-5)14(12,13)11-7
    (9)10/h1-4H,8H2,(H4,9,10,
    11);
    BRBKOPJOKNSWSG-UHFFFAOYSA-N    		 c1cc(ccc1N)S(=O)(=O)NC(=N)N; NC(=N)N[S](
    =O)(=O)c1ccc(N)cc1; [H]/N=C(/N)\NS(=O)(=
    O)c1ccc(cc1)N    		 1-(4-aminophenyl)sulfonylguanidine
    33286
    QAA
    CHEMBL3770102
    ZINC000653697080    		 4 C29 H29 N7 O3 InChI=1S/C29H29N7O3/c37-2
    7(19-21-7-3-1-4-8-21)30-2
    4-11-13-26(34-32-24)36-17
    -15-23(16-18-36)39-29-14-
    12-25(33-35-29)31-28(38)2
    0-22-9-5-2-6-10-22/h1-14,
    23H,15-20H2,(H,30,32,37)(
    H,31,33,38);
    IDGBGPKCEIHLHR-UHFFFAOYSA-N    		 c1ccc(cc1)CC(=O)Nc2ccc(nn2)N3CCC(CC3)Oc4
    ccc(nn4)NC(=O)Cc5ccccc5; O=C(Cc1ccccc1)N
    c2ccc(OC3CCN(CC3)c4ccc(NC(=O)Cc5ccccc5)n
    n4)nn2; c1cc(nnc1NC(Cc2ccccc2)=O)OC5CCN(
    c3nnc(cc3)NC(=O)Cc4ccccc4)CC5    		 2-phenyl-N-{6-[4-({6-[(phenylacetyl)amino]pyridazin-3-yl}oxy)piperidin-1-yl]pyridazin-3-yl}acetamide
    33287
    QAB
    ZINC000004713681    		 0 C9 H11 N O2 S InChI=1S/C9H11NO2S/c10-8-
    7(9(11)12)5-3-1-2-4-6(5)1
    3-8/h1-4,10H2,(H,11,12);
    WYOLDVOOOYZSJM-UHFFFAOYSA-N    		 Nc1sc2CCCCc2c1C(O)=O; O=C(O)c1c2c(sc1N)C
    CCC2; C1CCc2c(c(c(s2)N)C(=O)O)C1    		 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
    33288
    QAC
    ZINC000006550211    		 0 C11 H13 N O4 InChI=1S/C11H13NO4/c13-7-
    8-1-3-9(4-2-8)11(16)12-6-
    5-10(14)15/h1-4,13H,5-7H2
    ,(H,12,16)(H,14,15);
    CXBCVBTXSPPVAG-UHFFFAOYSA-N    		 O=C(O)CCNC(=O)c1ccc(cc1)CO; OCc1ccc(cc1)
    C(=O)NCCC(O)=O; c1cc(ccc1CO)C(=O)NCCC(=O
    )O    		 N-[4-(hydroxymethyl)benzoyl]-beta-alanine
    33289
    QAD
    CHEMBL4434776    		 1 C14 H14 O5 S InChI=1S/C14H14O5S/c1-18-
    10-5-8-6-13(9(15)3-4-14(1
    6)17)20-12(8)7-11(10)19-2
    /h5-7H,3-4H2,1-2H3,(H,16,
    17);
    APCLRHPWFCQIMG-UHFFFAOYSA-N    		 O=C(CCC(=O)c2sc1cc(OC)c(cc1c2)OC)O; COc1
    cc2sc(cc2cc1OC)C(=O)CCC(O)=O; COc1cc2cc(
    sc2cc1OC)C(=O)CCC(=O)O    		 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
    33290
    QAE
    CHEMBL4781644    		 1 C17 H18 Cl N3 O S InChI=1S/C17H18ClN3OS/c1-
    2-3-4-5-16-20-13(10-23-16
    )9-21-11-19-15-7-6-12(18)
    8-14(15)17(21)22/h6-8,10-
    11H,2-5,9H2,1H3;
    NHLFNYUFUYOOKX-UHFFFAOYSA-N    		 CCCCCc1nc(cs1)CN2C=Nc3ccc(cc3C2=O)Cl; CC
    CCCc1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1    		 6-chloranyl-3-[(2-pentyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one
    33291
    QAF    		 2 C13 H16 N O6 P2 InChI=1S/C13H19NO6P2/c1-2
    -3-4-5-7-12-8-6-9-14(10-1
    2)11-13(21(15,16)17)22(18
    ,19)20/h6,8-10,13H,2-4,11
    H2,1H3,(H3-,15,16,17,18,1
    9,20)/p-3;
    SRPWAHINDKLPAE-UHFFFAOYSA-K    		 CCCCC#Cc1ccc[n+](CC([P]([O-])([O-])=O)[P
    ]([O-])([O-])=O)c1; CCCCC#Cc1ccc[n+](c1)
    CC(P(=O)([O-])[O-])P(=O)([O-])[O-]; [O-]
    P([O-])(=O)C(P([O-])([O-])=O)C[n+]1cccc(
    C#CCCCC)c1    		 {2-[3-(hex-1-yn-1-yl)pyridinium-1-yl]ethane-1,1-diyl}bis(phosphonate)
    33292
    QAG
    CHEMBL4442726    		 1 C24 H16 F N5 O S InChI=1S/C24H16FN5OS/c1-1
    4-10-16(4-3-8-26)11-15(2)
    21(14)31-23-22-20(7-9-32-
    22)29-24(30-23)28-18-6-5-
    17(13-27)19(25)12-18/h3-7
    ,9-12H,1-2H3,(H,28,29,30)
    /b4-3+;
    WJBQILBCHRFMQR-ONEGZZNKSA-N    		 Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)Nc4ccc(c(c4
    )F)C#N)C)/C=C/C#N; N#CC=[C@H]c4cc(C)c(Oc
    2c1sccc1nc(n2)Nc3cc(F)c(C#N)cc3)c(c4)C;
    Cc1cc(/C=C/C#N)cc(C)c1Oc2nc(Nc3ccc(C#N)c
    (F)c3)nc4ccsc24; Cc1cc(C=CC#N)cc(C)c1Oc2
    nc(Nc3ccc(C#N)c(F)c3)nc4ccsc24; Cc1cc(cc
    (c1Oc2c3c(ccs3)nc(n2)Nc4ccc(c(c4)F)C#N)C
    )C=CC#N    		 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile
    33293
    QAH    		 0 C11 H19 N O10 S InChI=1S/C11H19NO10S/c1-2
    -6(14)5(12)4-20-11-9(16)1
    0(22-23(17,18)19)8(15)7(3
    -13)21-11/h2,6-16H,1,3-4H
    2,(H,17,18,19)/b12-5+/t6-
    ,7+,8-,9+,10-,11+/m0/s1;
    OTPRLWJUPDYVQM-UZPCDFMBSA-N    		 [H]/N=C(\CO[C@H]1[C@@H]([C@H]([C@H]([C@H
    ](O1)CO)O)OS(=O)(=O)O)O)/[C@H](C=C)O; OC
    [C@H]1O[C@@H](OCC(=N)[C@@H](O)C=C)[C@H](
    O)[C@@H](O[S](O)(=O)=O)[C@H]1O; C=CC(C(=
    N)COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)O; O
    C[CH]1O[CH](OCC(=N)[CH](O)C=C)[CH](O)[CH
    ](O[S](O)(=O)=O)[CH]1O    		 [(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(3~{S})-2-azanylidene-3-oxidanyl-pent-4-enoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate
    33294
    QAI    		 1 C23 H16 Cl N O4 S2 InChI=1S/C23H16ClNO4S2/c2
    4-18-10-6-17(7-11-18)21-1
    4-20(22(30-21)23(26)27)25
    -31(28,29)19-12-8-16(9-13
    -19)15-4-2-1-3-5-15/h1-14
    ,25H,(H,26,27);
    SMUIBJWACXFLOC-UHFFFAOYSA-N    		 OC(=O)c1sc(cc1N[S](=O)(=O)c2ccc(cc2)c3cc
    ccc3)c4ccc(Cl)cc4; c1ccc(cc1)c2ccc(cc2)S
    (=O)(=O)Nc3cc(sc3C(=O)O)c4ccc(cc4)Cl    		 5-(4-chlorophenyl)-3-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboxylic acid
    33295
    QAJ    		 4 C23 H24 N10 O2 S2 InChI=1S/C23H24N10O2S2/c3
    4-18(11-15-3-1-7-24-13-15
    )27-21-30-29-20(36-21)26-
    17-5-9-33(10-6-17)23-32-3
    1-22(37-23)28-19(35)12-16
    -4-2-8-25-14-16/h1-4,7-8,
    13-14,17H,5-6,9-12H2,(H,2
    6,29)(H,27,30,34)(H,28,31
    ,35);
    UQDLJRCGWUXXGY-UHFFFAOYSA-N    		 c1cc(cnc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4n
    nc(s4)NC(=O)Cc5cccnc5; O=C(Cc1cccnc1)Nc2
    sc(NC3CCN(CC3)c4sc(NC(=O)Cc5cccnc5)nn4)n
    n2; N1(CCC(CC1)Nc3nnc(NC(Cc2cccnc2)=O)s3
    )c4sc(nn4)NC(=O)Cc5cccnc5    		 2-(pyridin-3-yl)-N-(5-{4-[(5-{[(pyridin-3-yl)acetyl]amino}-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl}-1,3,4-thiadiazol-2-yl)acetamide
    33296
    QAK    		 3 C40 H78 O InChI=1S/C40H78O/c1-33(2)
    19-13-22-36(5)25-16-28-37
    (6)26-14-23-34(3)20-11-12
    -21-35(4)24-15-27-38(7)29
    -17-30-39(8)31-18-32-40(9
    ,10)41/h13,16,22,28,33-39
    ,41H,11-12,14-15,17-21,23
    -27,29-32H2,1-10H3/b22-13
    +,28-16+/t34-,35-,36-,37+
    ,38+,39-/m1/s1;
    NKXXNXZGYNRQNV-BTRAWPHCSA-N    		 CC(C)CC=C[CH](C)CC=C[CH](C)CCC[CH](C)CCC
    C[CH](C)CCC[CH](C)CCC[CH](C)CCCC(C)(C)O;
    C[C@H](CCCC[C@@H](C)CCC[C@H](C)/C=C/C[C
    @H](C)/C=C/CC(C)C)CCC[C@H](C)CCC[C@@H](C
    )CCCC(C)(C)O; CC(C)CC=CC(C)CC=CC(C)CCCC(
    C)CCCCC(C)CCCC(C)CCCC(C)CCCC(C)(C)O; CC(
    C)C\C=C\[C@@H](C)C\C=C\[C@@H](C)CCC[C@H]
    (C)CCCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)C
    CCC(C)(C)O    		 (6~{R},10~{S},14~{R},19~{R},23~{S},24~{E},27~{S},28~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-24,28-dien-2-ol
    33297
    QAM
    CHEMBL3769551
    ZINC000653702271    		 4 C17 H19 N7 O2 S2 InChI=1S/C17H19N7O2S2/c18
    -14-20-22-16(27-14)24-8-6
    -12(7-9-24)26-17-23-21-15
    (28-17)19-13(25)10-11-4-2
    -1-3-5-11/h1-5,12H,6-10H2
    ,(H2,18,20)(H,19,21,25);
    KOUAUIYDHAPKFX-UHFFFAOYSA-N    		 Nc1sc(nn1)N2CCC(CC2)Oc3sc(NC(=O)Cc4ccccc
    4)nn3; c1ccc(cc1)CC(=O)Nc2nnc(s2)OC3CCN(
    CC3)c4nnc(s4)N; N(c3sc(OC1CCN(CC1)c2sc(N
    )nn2)nn3)C(Cc4ccccc4)=O    		 N-(5-{[1-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy}-1,3,4-thiadiazol-2-yl)-2-phenylacetamide
    33298
    QAN
    CHEMBL4648362    		 1 C26 H33 N5 O3 InChI=1S/C26H33N5O3/c1-16
    -13-18-19(22-9-6-12-34-22
    )14-27-24(23(18)30-25(16)
    32)29-21-10-11-31(2)15-20
    (21)26(33)28-17-7-4-3-5-8
    -17/h6,9,12-14,17,20-21H,
    3-5,7-8,10-11,15H2,1-2H3,
    (H,27,29)(H,28,33)(H,30,3
    2)/t20-,21-/m1/s1;
    NDEORODKVUYMFQ-NHCUHLMSSA-N    		 CC1=Cc2c(cnc(c2NC1=O)N[C@@H]3CCN(C[C@H]3
    C(=O)NC4CCCCC4)C)c5ccco5; CC1=Cc2c(cnc(c
    2NC1=O)NC3CCN(CC3C(=O)NC4CCCCC4)C)c5ccco
    5; CN1CC[CH](Nc2ncc(c3occc3)c4C=C(C)C(=O
    )Nc24)[CH](C1)C(=O)NC5CCCCC5; CN1CC[C@@H
    ](Nc2ncc(c3occc3)c4C=C(C)C(=O)Nc24)[C@@H
    ](C1)C(=O)NC5CCCCC5    		 (3~{R},4~{R})-~{N}-cyclohexyl-4-[[5-(furan-2-yl)-3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl]amino]-1-methyl-piperidine-3-carboxamide
    33299
    QAO    		 1 C23 H19 Cl2 F6 N3 O2 S InChI=1S/C23H19Cl2F6N3O2S
    /c24-21(25)23(36)34(18-6-
    8-19(9-7-18)37(27,28,29,3
    0)31)20(16-4-2-11-32-14-1
    6)22(35)33-12-10-15-3-1-5
    -17(26)13-15/h1-9,11,13-1
    4,20-21H,10,12H2,(H,33,35
    )/t20-/m1/s1;
    QPUDXWFOZNQTRA-HXUWFJFHSA-N    		 FS(F)(F)(F)(F)c1ccc(cc1)N(C(=O)C(Cl)Cl)C
    (c1cccnc1)C(=O)NCCc1cccc(F)c1; c1cc(cc(c
    1)F)CCNC(=O)C(c2cccnc2)N(c3ccc(cc3)S(F)(
    F)(F)(F)F)C(=O)C(Cl)Cl; c1cc(cc(c1)F)CCN
    C(=O)[C@@H](c2cccnc2)N(c3ccc(cc3)S(F)(F)
    (F)(F)F)C(=O)C(Cl)Cl; Fc1cccc(CCNC(=O)[C
    H](N(C(=O)C(Cl)Cl)c2ccc(cc2)[S](F)(F)(F)
    (F)F)c3cccnc3)c1; Fc1cccc(CCNC(=O)[C@H](
    N(C(=O)C(Cl)Cl)c2ccc(cc2)[S](F)(F)(F)(F)
    F)c3cccnc3)c1    		 2-chloro-N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]acetamide
    33300
    QAP
    CHEMBL319244
    ZINC000000001083    		 6 C17 H16 O4 InChI=1S/C17H16O4/c18-15-
    8-6-14(12-16(15)19)7-9-17
    (20)21-11-10-13-4-2-1-3-5
    -13/h1-9,12,18-19H,10-11H
    2/b9-7+;
    SWUARLUWKZWEBQ-VQHVLOKHSA-N    		 Oc1ccc(C=CC(=O)OCCc2ccccc2)cc1O; c1ccc(c
    c1)CCOC(=O)C=Cc2ccc(c(c2)O)O; c1ccc(cc1)
    CCOC(=O)/C=C/c2ccc(c(c2)O)O; Oc1ccc(\C=C
    \C(=O)OCCc2ccccc2)cc1O; O=C(OCCc1ccccc1)
    \C=C\c2cc(O)c(O)cc2    		 2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
    33301
    QAQ
    CHEMBL1615182
    ZINC000064744186    		 1 C18 H14 N8 O InChI=1S/C18H14N8O/c19-8-
    9-20-16-21-11-22-17(25-16
    )26-15-7-2-1-6-14(15)24-1
    8(26)23-12-4-3-5-13(27)10
    -12/h1-7,10-11,27H,9H2,(H
    ,23,24)(H,20,21,22,25);
    FEBJYEFFVIDUNF-UHFFFAOYSA-N    		 Oc1cccc(Nc2nc3ccccc3n2c4ncnc(NCC#N)n4)c1
    ; c1ccc2c(c1)nc(n2c3ncnc(n3)NCC#N)Nc4ccc
    c(c4)O; N#CCNc1ncnc(n1)n3c4ccccc4nc3Nc2c
    ccc(O)c2    		 [(4-{2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl}-1,3,5-triazin-2-yl)amino]acetonitrile;
    2-(4-(2-(3-hydroxyphenylamino)-1H-benzo[d]imidazol-1-yl)-1,3,5-triazin-2-ylamino)acetonitrile
    33302
    QAR
    CHEMBL1615183
    ZINC000064744190    		 1 C14 H13 N9 InChI=1S/C14H13N9/c1-8-17
    -12(15)21-13(18-8)23-10-5
    -3-2-4-9(10)19-14(23)20-1
    1-6-7-16-22-11/h2-7H,1H3,
    (H2,15,17,18,21)(H2,16,19
    ,20,22);
    DMMFPXAFVNDPCA-UHFFFAOYSA-N    		 Cc1nc(nc(n1)n2c3ccccc3nc2Nc4cc[nH]n4)N;
    Cc1nc(N)nc(n1)n2c(Nc3cc[nH]n3)nc4ccccc24
    ; n1c(nc(nc1n2c4ccccc4nc2Nc3nncc3)N)C    		 1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzimidazol-2-amine;
    1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzo[d]imidazol-2-amine
    33303
    QAS    		 1 C7 H5 N O4 S InChI=1S/C7H5NO4S/c9-6(10
    )3-1-2-4(13)8-5(3)7(11)12
    /h1-2H,(H,8,13)(H,9,10)(H
    ,11,12);
    BQRFMKROEPDXOO-UHFFFAOYSA-N    		 OC(=O)c1ccc(S)nc1C(O)=O; c1cc(nc(c1C(=O)
    O)C(=O)O)S    		 6-mercaptopyridine-2,3-dicarboxylic acid
    33304
    QAT    		 1 C7 H5 N O4 S InChI=1S/C7H5NO4S/c9-6(10
    )4-1-3(13)2-8-5(4)7(11)12
    /h2H,1H2,(H,9,10)(H,11,12
    );
    XCYZNZIVHOIFRT-UHFFFAOYSA-N    		 C1C(=S)C=NC(=C1C(=O)O)C(=O)O; OC(=O)C1=C
    (N=CC(=S)C1)C(O)=O    		 5-mercaptopyridine-2,3-dicarboxylic acid
    33305
    QAU
    ZINC000032296855    		 3 C6 H7 N O3 S InChI=1S/C6H7NO3S/c7-11(9
    ,10)6-3-1-2-5(8)4-6/h1-4,
    8H,(H2,7,9,10);
    OQPPWRYNXRWUAQ-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)(=O)N)O; N[S](=O)(=O)c1c
    ccc(O)c1    		 3-oxidanylbenzenesulfonamide
    33306
    QAV    		 1 C29 H28 O8 S2 InChI=1S/C29H28O8S2/c1-36
    -22-14-24-18(12-26(38-24)
    20(30)6-8-28(32)33)10-16(
    22)4-3-5-17-11-19-13-27(2
    1(31)7-9-29(34)35)39-25(1
    9)15-23(17)37-2/h10-15H,3
    -9H2,1-2H3,(H,32,33)(H,34
    ,35);
    SSYYPCWAUQMVJQ-UHFFFAOYSA-N    		 OC(CCC(=O)c1sc2cc(OC)c(cc2c1)CCCc4cc3cc(
    sc3cc4OC)C(CCC(O)=O)=O)=O; COc1cc2c(cc1C
    CCc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C
    (=O)CCC(=O)O; COc1cc2sc(cc2cc1CCCc3cc4cc
    (sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O    		 4,4'-[propane-1,3-diylbis(6-methoxy-1-benzothiene-5,2-diyl)]bis(4-oxobutanoic acid)
    33307
    QAX    		 0 C17 H23 N3 O3 InChI=1S/C17H23N3O3/c1-22
    -15-10-13-14(18-12-19-17(
    13)21)11-16(15)23-9-5-8-2
    0-6-3-2-4-7-20/h10-12H,2-
    9H2,1H3,(H,18,19,21);
    DMNQXENATQIQBJ-UHFFFAOYSA-N    		 Oc1ncnc2cc(OCCCN3CCCCC3)c(OC)cc21; COc1c
    c2c(O)ncnc2cc1OCCCN3CCCCC3; COc1cc2c(cc1
    OCCCN3CCCCC3)ncnc2O    		 6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-ol
    33308
    QAY
    ZINC000263621287    		 1 C12 H12 N6 O InChI=1S/C12H12N6O/c13-3-
    1-8-5-17-18(6-8)11-10-9(2
    -4-14-11)12(19)16-7-15-10
    /h2,4-7H,1,3,13H2,(H,15,1
    6,19);
    YNSLRVQPGFUMPO-UHFFFAOYSA-N    		 c1cnc(c2c1C(=O)NC=N2)n3cc(cn3)CCN; NCCc1
    cnn(c1)c2nccc3C(=O)NC=Nc23    		 8-[4-(2-azanylethyl)pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
    33309
    QAZ
    CHEMBL4787240    		 1 C21 H29 N5 O2 InChI=1S/C21H29N5O2/c1-13
    -11-14-7-10-23-19(18(14)2
    6-20(13)27)25-17-8-9-22-1
    2-16(17)21(28)24-15-5-3-2
    -4-6-15/h7,10-11,15-17,22
    H,2-6,8-9,12H2,1H3,(H,23,
    25)(H,24,28)(H,26,27)/t16
    -,17-/m1/s1;
    IKBQHNYWAGFECR-IAGOWNOFSA-N    		 CC1=Cc2ccnc(c2NC1=O)N[C@@H]3CCNC[C@H]3C(
    =O)NC4CCCCC4; CC1=Cc2ccnc(N[C@@H]3CCNC[C
    @H]3C(=O)NC4CCCCC4)c2NC1=O; CC1=Cc2ccnc(
    c2NC1=O)NC3CCNCC3C(=O)NC4CCCCC4; CC1=Cc2
    ccnc(N[CH]3CCNC[CH]3C(=O)NC4CCCCC4)c2NC1
    =O    		 (3R,4R)-N-cyclohexyl-4-((3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)amino)piperidine-3-carboxamide;
    (3~{R},4~{R})-~{N}-cyclohexyl-4-[(3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl)amino]piperidine-3-carboxamide
    33310
    QB0
    ZINC000017108619    		 1 C7 H7 N O2 S3 InChI=1S/C7H7NO2S3/c9-13(
    10,8-7(11)12)6-4-2-1-3-5-
    6/h1-5H,(H2,8,11,12);
    OBMLUXVYPZNXGO-UHFFFAOYSA-N    		 SC(=S)N[S](=O)(=O)c1ccccc1; c1ccc(cc1)S(
    =O)(=O)NC(=S)S    		 phenylsulfonylcarbamodithioic acid
    33311
    QB1    		 4 C29 H28 O10 S2 InChI=1S/C29H28O10S2/c1-3
    6-20-10-16-12-26(18(30)4-
    6-28(32)33)41-25(16)15-23
    (20)39-9-3-8-38-22-11-17-
    13-27(19(31)5-7-29(34)35)
    40-24(17)14-21(22)37-2/h1
    0-15H,3-9H2,1-2H3,(H,32,3
    3)(H,34,35);
    MOWNOLNTSQPEPP-UHFFFAOYSA-N    		 COc1cc2cc(sc2cc1OCCCOc3cc4cc(sc4cc3OC)C(
    =O)CCC(=O)O)C(=O)CCC(=O)O; COc1cc2sc(cc2
    cc1OCCCOc3cc4sc(cc4cc3OC)C(=O)CCC(O)=O)C
    (=O)CCC(O)=O; O=C(O)CCC(=O)c1sc2c(c1)cc(
    c(c2)OCCCOc4c(OC)cc3sc(C(=O)CCC(O)=O)cc3
    c4)OC    		 4-[6-(3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
    33312
    QB2    		 2 C22 H18 Cl2 F3 N3 O6 S InChI=1S/C22H18Cl2F3N3O6S
    /c23-11-2-1-10(5-12(11)24
    )37-22-21(35-8-17(32)33)1
    9(20(34)16(7-31)36-22)30-
    6-15(28-29-30)9-3-13(25)1
    8(27)14(26)4-9/h1-6,16,19
    -22,31,34H,7-8H2,(H,32,33
    )/t16-,19+,20+,21-,22-/m1
    /s1;
    RROCGPVSGSQEET-WIXLDOGYSA-N    		 c1cc(c(cc1S[C@@H]2[C@@H]([C@H]([C@H]([C@
    H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)OC
    C(=O)O)Cl)Cl; c1cc(c(cc1SC2C(C(C(C(O2)CO
    )O)n3cc(nn3)c4cc(c(c(c4)F)F)F)OCC(=O)O)C
    l)Cl; OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[
    C@H](OCC(O)=O)[C@H]([C@H]1O)n3cc(nn3)c4c
    c(F)c(F)c(F)c4; OC[CH]1O[CH](Sc2ccc(Cl)c
    (Cl)c2)[CH](OCC(O)=O)[CH]([CH]1O)n3cc(nn
    3)c4cc(F)c(F)c(F)c4    		 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-yl]oxyethanoic acid
    33313
    QB3
    ZINC000095830035    		 0 C16 H21 N3 O3 InChI=1S/C16H21N3O3/c1-19
    -5-3-11(4-6-19)9-22-15-8-
    13-12(7-14(15)21-2)16(20)
    18-10-17-13/h7-8,10-11H,3
    -6,9H2,1-2H3,(H,17,18,20);
    JXVISOHOJNTGTD-UHFFFAOYSA-N    		 CN1CCC(CC1)COc2cc3c(cc2OC)c(ncn3)O; COc1
    cc2c(O)ncnc2cc1OCC3CCN(C)CC3; CN1CCC(COc
    2cc3ncnc(O)c3cc2OC)CC1    		 6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-ol
    33314
    QB4    		 0 C21 H19 F N6 O2 InChI=1S/C21H19FN6O2/c1-1
    1-15-7-13(22)4-5-14(15)21
    (29)27(2)10-16-19(17(8-23
    )28(3)26-16)12-6-18(30-11
    )20(24)25-9-12/h4-7,9,11H
    ,10H2,1-3H3,(H2,24,25)/t1
    1-/m1/s1;
    IIXWYSCJSQVBQM-LLVKDONJSA-N    		 C[CH]1Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F)
    cc14)nn(C)c3C#N; Fc3ccc2C(=O)N(Cc1nn(c(C
    #N)c1c4cc(OC(c2c3)C)c(nc4)N)C)C; C[C@H]1
    Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F)cc14)n
    n(C)c3C#N; C[C@@H]1c2cc(ccc2C(=O)N(Cc3c(
    c(n(n3)C)C#N)-c4cc(c(nc4)N)O1)C)F; CC1c2
    cc(ccc2C(=O)N(Cc3c(c(n(n3)C)C#N)-c4cc(c(
    nc4)N)O1)C)F    		 (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile
    33315
    QB5
    CHEMBL4798618    		 2 C21 H22 N4 O3 InChI=1S/C21H22N4O3/c1-15
    (26)25-19-8-7-17(21(27)23
    -10-9-18-12-22-14-24-18)1
    1-20(19)28-13-16-5-3-2-4-
    6-16/h2-8,11-12,14H,9-10,
    13H2,1H3,(H,22,24)(H,23,2
    7)(H,25,26);
    XBDVUPNUNZHFJB-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1OCc2ccccc2)C(=O)NCCc3c[n
    H]cn3    		 N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide;
    4-acetamido-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-3-phenylmethoxy-benzamide
    33316
    QB6
    CHEMBL4289589
    ZINC000003896051    		 4 C6 H8 N2 O3 S InChI=1S/C6H8N2O3S/c7-5-3
    -4(12(8,10)11)1-2-6(5)9/h
    1-3,9H,7H2,(H2,8,10,11);
    AVQFHKYAVVQYQO-UHFFFAOYSA-N    		 c1cc(c(cc1S(=O)(=O)N)N)O; Nc1cc(ccc1O)[S
    ](N)(=O)=O    		 3-azanyl-4-oxidanyl-benzenesulfonamide
    33317
    QB7    		 4 C29 H27 F O10 S2 InChI=1S/C29H27FO10S2/c1-
    37-19-10-15-11-24(17(31)4
    -6-26(33)34)41-22(15)13-2
    0(19)39-8-3-9-40-29-21(38
    -2)14-23-16(28(29)30)12-2
    5(42-23)18(32)5-7-27(35)3
    6/h10-14H,3-9H2,1-2H3,(H,
    33,34)(H,35,36);
    RIRVHDJGGWFHBP-UHFFFAOYSA-N    		 O=C(O)CCC(=O)c1sc2c(c1)cc(c(c2)OCCCOc4c(
    OC)cc3sc(C(=O)CCC(O)=O)cc3c4F)OC; COc1cc
    2cc(sc2cc1OCCCOc3c(F)c4cc(sc4cc3OC)C(=O)
    CCC(O)=O)C(=O)CCC(O)=O; COc1cc2cc(sc2cc1
    OCCCOc3c(cc4c(c3F)cc(s4)C(=O)CCC(=O)O)OC
    )C(=O)CCC(=O)O    		 4-[6-(3-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
    33318
    QB8
    CHEMBL2062563
    ZINC000084653914    		 2 C20 H17 N7 O InChI=1S/C20H17N7O/c1-12(
    28)23-16-3-2-13-6-7-26(17
    (13)8-16)18-9-19(24-15-4-
    5-15)27-20(25-18)14(10-21
    )11-22-27/h2-3,6-9,11,15,
    24H,4-5H2,1H3,(H,23,28);
    DVDLZLUKYIFIOR-UHFFFAOYSA-N    		 CC(=O)Nc1ccc2ccn(c2c1)c3cc(n4c(n3)c(cn4)
    C#N)NC5CC5; CC(=O)Nc1ccc2ccn(c3cc(NC4CC4
    )n5ncc(C#N)c5n3)c2c1    		 ~{N}-[1-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]ethanamide
    33319
    QB9    		 2 C10 H12 N4 O3 S InChI=1S/C10H12N4O3S/c11-
    9-7(6-12-10(15)14-9)2-1-5
    -13-18(16,17)8-3-4-8/h6,8
    ,13H,3-5H2,(H3,11,12,14,1
    5);
    IMYCWWNWNOANBE-UHFFFAOYSA-N    		 NC1=NC(=O)NC=C1C#CCN[S](=O)(=O)C2CC2; C1
    CC1S(=O)(=O)NCC#CC2=CNC(=O)N=C2N    		 ~{N}-[3-(4-azanyl-2-oxidanylidene-1~{H}-pyrimidin-5-yl)prop-2-ynyl]cyclopropanesulfonamide;
    N-(3-(4-amino-2-oxo-1,2-dihydropyrimidin-5-yl)prop-2-yn-1-yl)cyclopropanesulfonamide
    33320
    QBA    		 2 C29 H28 O10 S2 InChI=1S/C29H28O10S2/c1-3
    6-20-10-16-12-26(18(30)4-
    6-28(32)33)40-24(16)14-22
    (20)38-8-3-9-39-23-15-25-
    17(11-21(23)37-2)13-27(41
    -25)19(31)5-7-29(34)35/h1
    0-15H,3-9H2,1-2H3,(H,32,3
    3)(H,34,35);
    HFISEICXICVHGH-UHFFFAOYSA-N    		 COc1cc2cc(sc2cc1OCCCOc3cc4sc(cc4cc3OC)C(
    =O)CCC(O)=O)C(=O)CCC(O)=O; COc1cc2cc(sc2
    cc1OCCCOc3cc4c(cc3OC)cc(s4)C(=O)CCC(=O)O
    )C(=O)CCC(=O)O; O=C(O)CCC(=O)c1cc2c(s1)c
    c(c(c2)OC)OCCCOc3c(cc4c(c3)sc(C(=O)CCC(O
    )=O)c4)OC    		 4,4'-{propane-1,3-diylbis[oxy(5-methoxy-1-benzothiene-6,2-diyl)]}bis(4-oxobutanoic acid)
    33321
    QBB
    CHEMBL3355053    		 1 C16 H15 F N2 O InChI=1S/C16H15FN2O/c17-1
    4-4-1-12(2-5-14)16(20)19-
    15-6-3-11-7-8-18-10-13(11
    )9-15/h1-6,9,18H,7-8,10H2
    ,(H,19,20);
    PGZJYUJKVGSJFI-UHFFFAOYSA-N    		 Fc1ccc(cc1)C(=O)Nc2ccc3c(c2)CNCC3; c1cc(
    ccc1C(=O)Nc2ccc3c(c2)CNCC3)F; Fc1ccc(cc1
    )C(=O)Nc2ccc3CCNCc3c2    		 4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
    33322
    QBC
    CHEMBL44789
    ZINC000000436635    		 5 C9 H7 Cl N2 InChI=1S/C9H7ClN2/c10-6-1
    -2-7-8(11)3-4-12-9(7)5-6/
    h1-5H,(H2,11,12);
    NDRZSRWMMUGOBP-UHFFFAOYSA-N    		 c1cc2c(ccnc2cc1Cl)N; Nc1ccnc2cc(Cl)ccc12
    ; Clc1cc2nccc(N)c2cc1    		 7-chloroquinolin-4-amine
    33323
    QBD    		 1 C29 H28 O8 S2 InChI=1S/C29H28O8S2/c1-36
    -19-10-16(20-15-27(39-25(
    20)14-19)22(31)7-9-29(34)
    35)4-3-5-17-12-24-18(11-2
    3(17)37-2)13-26(38-24)21(
    30)6-8-28(32)33/h10-15H,3
    -9H2,1-2H3,(H,32,33)(H,34
    ,35);
    FAUOOVCIHNKOFE-UHFFFAOYSA-N    		 COc1cc(CCCc2cc3sc(cc3cc2OC)C(=O)CCC(O)=O
    )c4cc(sc4c1)C(=O)CCC(O)=O; COc1cc(c2cc(s
    c2c1)C(=O)CCC(=O)O)CCCc3cc4c(cc3OC)cc(s4
    )C(=O)CCC(=O)O; OC(CCC(=O)c1sc2c(c1)cc(c
    (c2)CCCc4c3cc(C(CCC(=O)O)=O)sc3cc(c4)OC)
    OC)=O    		 4-(6-{3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl}-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
    33324
    QBE
    CHEMBL5283179    		 3 C20 H21 N7 O InChI=1S/C20H21N7O/c1-3-1
    9(28)25-16-8-15(5-4-12(16
    )2)23-17-9-18(24-14-6-7-1
    4)27-20(26-17)13(10-21)11
    -22-27/h4-5,8-9,11,14,24H
    ,3,6-7H2,1-2H3,(H,23,26)(
    H,25,28);
    YKDZIFFKQUNVHH-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2
    )ccc1C; CCC(=O)Nc1cc(ccc1C)Nc2cc(n3c(n2)
    c(cn3)C#N)NC4CC4    		 ~{N}-[5-[[3-cyano-7-(cyclopropylamino)-3~{H}-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]propanamide
    33325
    QBF
    CHEMBL3793371
    ZINC000002566016    		 2 C11 H16 O4 InChI=1S/C11H16O4/c1-14-9
    -6-8(4-3-5-12)7-10(15-2)1
    1(9)13/h6-7,12-13H,3-5H2,
    1-2H3;
    PHOPGVYKZWPIGA-UHFFFAOYSA-N    		 COc1cc(cc(c1O)OC)CCCO; COc1cc(CCCO)cc(OC
    )c1O    		 2,6-dimethoxy-4-(3-oxidanylpropyl)phenol;
    propanol syringol
    33326
    QBG    		 2 C28 H25 F O10 S2 InChI=1S/C28H25FO10S2/c1-
    36-18-12-21-14(10-23(40-2
    1)16(30)3-5-25(32)33)9-19
    (18)38-7-8-39-28-20(37-2)
    13-22-15(27(28)29)11-24(4
    1-22)17(31)4-6-26(34)35/h
    9-13H,3-8H2,1-2H3,(H,32,3
    3)(H,34,35);
    TYWKGFXEWNXHOE-UHFFFAOYSA-N    		 COc1cc2c(cc1OCCOc3c(cc4c(c3F)cc(s4)C(=O)
    CCC(=O)O)OC)cc(s2)C(=O)CCC(=O)O; COc1cc2
    sc(cc2cc1OCCOc3c(F)c4cc(sc4cc3OC)C(=O)CC
    C(O)=O)C(=O)CCC(O)=O; OC(=O)CCC(=O)c1sc2
    c(c1)cc(c(c2)OC)OCCOc4c(F)c3cc(C(=O)CCC(
    =O)O)sc3cc4OC    		 4-[5-(2-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}ethoxy)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
    33327
    QBH
    CHEMBL1615184
    ZINC000064744194    		 3 C29 H40 N2 O6 S InChI=1S/C29H40N2O6S/c1-4
    -10-31-25(16-37-29(31)34)
    14-23-11-20(8-9-27(23)32)
    12-24-17-38(35,36)18-26(2
    8(24)33)30-15-21-6-5-7-22
    (13-21)19(2)3/h5-9,11,13,
    19,24-26,28,30,32-33H,4,1
    0,12,14-18H2,1-3H3/t24-,2
    5+,26+,28+/m1/s1;
    JYNDAPHZRSRSGI-KAHNYGAISA-N    		 CCCN1[C@H](COC1=O)Cc2cc(ccc2O)C[C@@H]3CS
    (=O)(=O)C[C@@H]([C@H]3O)NCc4cccc(c4)C(C)
    C; CCCN1[CH](COC1=O)Cc2cc(C[CH]3C[S](=O)
    (=O)C[CH](NCc4cccc(c4)C(C)C)[CH]3O)ccc2O
    ; CCCN1[C@H](COC1=O)Cc2cc(C[C@@H]3C[S](=
    O)(=O)C[C@H](NCc4cccc(c4)C(C)C)[C@H]3O)c
    cc2O; CCCN1C(COC1=O)Cc2cc(ccc2O)CC3CS(=O
    )(=O)CC(C3O)NCc4cccc(c4)C(C)C; O=S2(=O)C
    C(C(O)C(NCc1cccc(c1)C(C)C)C2)Cc3ccc(O)c(
    c3)CC4N(C(=O)OC4)CCC    		 (4S)-4-(2-hydroxy-5-{[(3S,4S,5R)-4-hydroxy-1,1-dioxido-5-{[3-(propan-2-yl)benzyl]amino}tetrahydro-2H-thiopyran-3-yl]methyl}benzyl)-3-propyl-1,3-oxazolidin-2-one
    33328
    QBI    		 2 C12 H16 N4 O3 S InChI=1S/C12H16N4O3S/c13-
    11-9(8-14-12(17)16-11)4-3
    -7-15-20(18,19)10-5-1-2-6
    -10/h8,10,15H,1-2,5-7H2,(
    H3,13,14,16,17);
    NLRKPGXUNFPAJK-UHFFFAOYSA-N    		 NC1=NC(=O)NC=C1C#CCN[S](=O)(=O)C2CCCC2;
    C1CCC(C1)S(=O)(=O)NCC#CC2=CNC(=O)N=C2N    		 ~{N}-[3-(4-azanyl-2-oxidanylidene-1~{H}-pyrimidin-5-yl)prop-2-ynyl]cyclopentanesulfonamide;
    N-(3-(4-amino-2-oxo-1,2-dihydropyrimidin-5-yl)prop-2-yn-1-yl)cyclopentanesulfonamide
    33329
    QBJ    		 1 C29 H26 O9 S2 InChI=1S/C29H26O9S2/c1-36
    -21-14-24-17(12-26(39-24)
    19(30)5-7-28(32)33)10-16(
    21)4-3-9-38-23-11-18-13-2
    7(20(31)6-8-29(34)35)40-2
    5(18)15-22(23)37-2/h3-4,1
    0-15H,5-9H2,1-2H3,(H,32,3
    3)(H,34,35)/b4-3-;
    UVEPEZVZXOBRFP-ARJAWSKDSA-N    		 COc1cc2c(cc1/C=C\COc3cc4cc(sc4cc3OC)C(=O
    )CCC(=O)O)cc(s2)C(=O)CCC(=O)O; COc1cc2sc
    (cc2cc1OC\C=C/c3cc4cc(sc4cc3OC)C(=O)CCC(
    O)=O)C(=O)CCC(O)=O; COc1cc2c(cc1C=CCOc3c
    c4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C(=O)C
    CC(=O)O; OC(CCC(=O)c1sc2c(c1)cc(c(c2)OC)
    OC[C@H]=[C@H]c4cc3cc(C(CCC(=O)O)=O)sc3cc
    4OC)=O; COc1cc2sc(cc2cc1OCC=Cc3cc4cc(sc4
    cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O    		 4-{5-[(1Z)-3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}prop-1-en-1-yl]-6-methoxy-1-benzothiophen-2-yl}-4-oxobutanoic acid
    33330
    QBK    		 24 C5 H2 N4 O2 S InChI=1S/C5H2N4O2S/c6-4-8
    -2(10)1-3(9-4)12-5(11)7-1
    /h(H2,6,8,10);
    AXABAVYDNQCEBU-UHFFFAOYSA-N    		 C12=NC(=O)SC1=NC(=NC2=O)N; NC1=NC(=O)C2=
    NC(=O)SC2=N1    		 5-azanyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione
    33331
    QBL    		 2 C24 H23 Cl N4 O2 S InChI=1S/C24H23ClN4O2S/c2
    5-15-8-14-2-1-7-28(16-11-
    26-12-16)23(14)19(9-15)18
    -5-6-27-20-10-17(32-24(18
    )20)13-29-21(30)3-4-22(29
    )31/h5-6,8-10,16,26H,1-4,
    7,11-13H2;
    JLINGJINOLLCFE-UHFFFAOYSA-N    		 Clc1cc2CCCN(C3CNC3)c2c(c1)c4ccnc5cc(CN6C
    (=O)CCC6=O)sc45; c1cnc2cc(sc2c1c3cc(cc4c
    3N(CCC4)C5CNC5)Cl)CN6C(=O)CCC6=O; Clc1cc
    (c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c2c(c1)CC
    CN2C1CNC1    		 1-({(7M)-7-[1-(azetidin-3-yl)-6-chloro-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl}methyl)pyrrolidine-2,5-dione
    33332
    QBM
    ZINC000009304258    		 1 C7 H11 N3 O S InChI=1S/C7H11N3OS/c1-3-4
    -12-7-8-6(11)5(2)9-10-7/h
    3-4H2,1-2H3,(H,8,10,11);
    FDEFEFHFXLJEDB-UHFFFAOYSA-N    		 CCCSc1nnc(C)c(O)n1; CCCSc1nc(c(nn1)C)O;
    CCCSc1nnc(c(O)n1)C    		 6-methyl-3-(propylsulfanyl)-1,2,4-triazin-5-ol
    33333
    QBN
    CHEMBL4525767
    ZINC000001588900    		 2 C25 H27 N O InChI=1S/C25H27NO/c1-3-24
    (20-10-6-4-7-11-20)25(21-
    12-8-5-9-13-21)22-14-16-2
    3(17-15-22)27-19-18-26-2/
    h4-17,26H,3,18-19H2,1-2H3
    /b25-24-;
    NYDCDZSEEAUOHN-IZHYLOQSSA-N    		 CCC(\c1ccccc1)=C(/c2ccccc2)c3ccc(OCCNC)c
    c3; CCC(=C(c1ccccc1)c2ccc(cc2)OCCNC)c3cc
    ccc3; CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCNC
    )/c3ccccc3; CCC(c1ccccc1)=C(c2ccccc2)c3c
    cc(OCCNC)cc3    		 2-[4-[(~{Z})-1,2-diphenylbut-1-enyl]phenoxy]-~{N}-methyl-ethanamine
    33334
    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
    33335
    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
    33336
    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
    33337
    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
    33338
    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
    33339
    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
    33340
    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
    33341
    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
    33342
    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
    33343
    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
    33344
    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)
    33345
    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
    33346
    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
    33347
    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
    33348
    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
    33349
    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
    33350
    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
    33351
    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
    33352
    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
    33353
    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
    33354
    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
    33355
    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
    33356
    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
    33357
    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
    33358
    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
    33359
    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
    33360
    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
    33361
    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
    33362
    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
    33363
    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
    33364
    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
    33365
    QCL    		 0 C16 H20 N2 O2 InChI=1S/C16H20N2O2/c1-3-
    11(4-2)10-20-15-8-12(9-19
    )18-16-13(15)6-5-7-14(16)
    17/h5-9,11H,3-4,10,17H2,1
    -2H3;
    AQOQCQJUNUSUOP-UHFFFAOYSA-N    		 CCC(CC)COc1cc(C=O)nc2c(N)cccc12; CCC(CC)
    COc1cc(nc2c1cccc2N)C=O    		 8-azanyl-4-(2-ethylbutoxy)quinoline-2-carbaldehyde
    33366
    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
    33367
    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
    33368
    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
    33369
    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
    33370
    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
    33371
    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
    33372
    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
    33373
    QCT
    CHEMBL82242
    ZINC000004175638    		 22 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
    33374
    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
    33375
    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
    33376
    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
    33377
    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
    33378
    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)
    33379
    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
    33380
    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
    33381
    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
    33382
    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
    33383
    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
    33384
    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
    33385
    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
    33386
    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
    33387
    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
    33388
    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
    33389
    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
    33390
    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
    33391
    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
    33392
    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
    33393
    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
    33394
    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
    33395
    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
    33396
    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
    33397
    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
    33398
    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
    33399
    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
    33400
    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
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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