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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
    33801
    QP6    		 4 C20 H16 F2 N2 O3 InChI=1S/C20H16F2N2O3/c1-
    26-20(6-7-27-18-15(20)8-1
    3(21)9-16(18)22)19(25)24-
    17-11-23-10-12-4-2-3-5-14
    (12)17/h2-5,8-11H,6-7H2,1
    H3,(H,24,25)/t20-/m0/s1;
    RMXNRMBUTBCRQX-FQEVSTJZSA-N    		 CO[C@]1(CCOc2c1cc(cc2F)F)C(=O)Nc3cncc4c3
    cccc4; COC1(CCOc2c1cc(cc2F)F)C(=O)Nc3cnc
    c4c3cccc4; CO[C]1(CCOc2c(F)cc(F)cc12)C(=
    O)Nc3cncc4ccccc34; CO[C@]1(CCOc2c(F)cc(F
    )cc12)C(=O)Nc3cncc4ccccc34; Fc1cc(F)c2OC
    CC(OC)(c2c1)C(=O)Nc1cncc2ccccc21    		 (4S)-6,8-difluoro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33802
    QP7
    CHEMBL4101719    		 4 C25 H21 F N4 O InChI=1S/C25H21FN4O/c26-1
    8-10-8-17(9-11-18)23-24(3
    0-22(29-23)7-4-14-31)19-1
    2-13-27-25-20(19)15-21(28
    -25)16-5-2-1-3-6-16/h1-3,
    5-6,8-13,15,31H,4,7,14H2,
    (H,27,28)(H,29,30);
    HLKIWJNLTMGQET-UHFFFAOYSA-N    		 c5(nc(c1ccc(cc1)F)c(c4c2c(nc(c2)c3ccccc3
    )ncc4)n5)CCCO; OCCCc1[nH]c(c2ccnc3[nH]c(
    cc23)c4ccccc4)c(n1)c5ccc(F)cc5; c1ccc(cc
    1)c2cc3c(ccnc3[nH]2)c4c(nc([nH]4)CCCO)c5
    ccc(cc5)F    		 3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]propan-1-ol
    33803
    QP8
    CHEMBL4780617    		 1 C19 H25 N5 O3 InChI=1S/C19H25N5O3/c1-19
    (2,3)27-18(26)24-10-8-23(
    9-11-24)15-12-14(21-22-17
    (15)20)13-6-4-5-7-16(13)2
    5/h4-7,12,25H,8-11H2,1-3H
    3,(H2,20,22);
    AQTNUGRRZDRZIA-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)N1CCN(CC1)c2cc(nnc2N)c3ccc
    cc3O    		 tert-butyl 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate;
    ~{tert}-butyl 4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate
    33804
    QP9    		 1 C20 H22 N4 O5 InChI=1S/C20H22N4O5/c25-1
    6-3-1-2-12-13(16)8-14(20(
    27)28)18(12)24-19(26)15-9
    -22-17(10-21-15)23-11-4-6
    -29-7-5-11/h1-3,9-11,14,1
    8,25H,4-8H2,(H,22,23)(H,2
    4,26)(H,27,28)/t14-,18+/m
    0/s1;
    QXKJWZYTSHGWOC-KBXCAEBGSA-N    		 OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3cn
    c(NC4CCOCC4)cn3; OC(=O)[CH]1Cc2c(O)cccc2
    [CH]1NC(=O)c3cnc(NC4CCOCC4)cn3; c1cc2c(c
    (c1)O)C[C@@H]([C@@H]2NC(=O)c3cnc(cn3)NC4
    CCOCC4)C(=O)O; c1cc2c(c(c1)O)CC(C2NC(=O)
    c3cnc(cn3)NC4CCOCC4)C(=O)O; O=C(O)C1Cc2c
    (cccc2O)C1NC(=O)c1ncc(nc1)NC1CCOCC1    		 (1S,2S)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid
    33805
    QPA
    ZINC000098209337    		 0 C6 H12 N O8 P S InChI=1S/C6H12NO8PS/c1-6(
    5(10)11,15-16(12,13)14)17
    -2-3(7)4(8)9/h3H,2,7H2,1H
    3,(H,8,9)(H,10,11)(H2,12,
    13,14)/t3-,6-/m0/s1;
    SOTXSLHXKDYAQY-DZSWIPIPSA-N    		 C[C](O[P](O)(O)=O)(SC[CH](N)C(O)=O)C(O)=
    O; O=C(O)C(OP(=O)(O)O)(SCC(C(=O)O)N)C; C
    C(C(=O)O)(OP(=O)(O)O)SCC(C(=O)O)N; C[C@]
    (O[P](O)(O)=O)(SC[C@H](N)C(O)=O)C(O)=O;
    C[C@](C(=O)O)(OP(=O)(O)O)SC[C@@H](C(=O)O
    )N    		 S-[(1S)-1-carboxy-1-(phosphonooxy)ethyl]-L-cysteine
    33806
    QPB    		 1 C11 H12 O3 InChI=1S/C11H12O3/c1-8(11
    (13)14-2)7-9-3-5-10(12)6-
    4-9/h3-7,12H,1-2H3/b8-7-;
    CPKCCIUDOPJZSI-FPLPWBNLSA-N    		 COC(=O)C(C)=Cc1ccc(O)cc1; C/C(=C/c1ccc(c
    c1)O)/C(=O)OC; COC(=O)\C(C)=C/c1ccc(O)cc
    1; CC(=Cc1ccc(cc1)O)C(=O)OC    		 methyl (~{Z})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoate
    33807
    QPC
    CHEMBL2442472
    ZINC000095920976    		 2 C24 H27 N5 O2 InChI=1S/C24H27N5O2/c1-24
    (2,3)15-27-20(30)13-16-9-
    11-18(12-10-16)28-23-19(2
    1(25)31)14-26-22(29-23)17
    -7-5-4-6-8-17/h4-12,14H,1
    3,15H2,1-3H3,(H2,25,31)(H
    ,27,30)(H,26,28,29);
    FTPBVAQEKZTHST-UHFFFAOYSA-N    		 CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(ncc2C(N)=O)c
    3ccccc3)cc1; CC(C)(C)CNC(=O)Cc1ccc(cc1)N
    c2c(cnc(n2)c3ccccc3)C(=O)N; O=C(NCC(C)(C
    )C)Cc1ccc(cc1)Nc2nc(ncc2C(=O)N)c3ccccc3    		 4-[(4-{2-[(2,2-dimethylpropyl)amino]-2-oxoethyl}phenyl)amino]-2-phenylpyrimidine-5-carboxamide
    33808
    QPD
    ZINC000026224086    		 1 C17 H16 N4 O2 InChI=1S/C17H16N4O2/c18-1
    6(22)15(11-6-2-1-3-7-11)2
    0-21-17(23)13-10-19-14-9-
    5-4-8-12(13)14/h1-10,15,1
    9-20H,(H2,18,22)(H,21,23)
    /t15-/m1/s1;
    WSPHGVLLBKLDEN-OAHLLOKOSA-N    		 NC(=O)[C@H](NNC(=O)c1c[nH]c2ccccc12)c3cc
    ccc3; NC(=O)[CH](NNC(=O)c1c[nH]c2ccccc12
    )c3ccccc3; c1ccc(cc1)[C@H](C(=O)N)NNC(=O
    )c2c[nH]c3c2cccc3; c2ccc3ncc(C(=O)NNC(c1
    ccccc1)C(=O)N)c3c2; c1ccc(cc1)C(C(=O)N)N
    NC(=O)c2c[nH]c3c2cccc3    		 (2R)-2-[2-(1H-indole-3-carbonyl)hydrazinyl]-2-phenylacetamide
    33809
    QPE
    ZINC000001707194    		 1 C11 H12 O2 InChI=1S/C11H12O2/c1-9(11
    (12)13-2)8-10-6-4-3-5-7-1
    0/h3-8H,1-2H3/b9-8-;
    QILOUBBQVGUFNG-HJWRWDBZSA-N    		 CC(=Cc1ccccc1)C(=O)OC; C/C(=C/c1ccccc1)/
    C(=O)OC; COC(=O)\C(C)=C/c1ccccc1; COC(=O
    )C(C)=Cc1ccccc1    		 methyl (~{Z})-2-methyl-3-phenyl-prop-2-enoate
    33810
    QPF    		 8 C15 H10 O5 InChI=1S/C15H10O5/c1-20-1
    1-6-7(16)5-9-13(11)15(19)
    12-8(14(9)18)3-2-4-10(12)
    17/h2-6,16-17H,1H3;
    MKPXKUVNBNOJOI-UHFFFAOYSA-N    		 COc1cc(cc2c1C(=O)c3c(cccc3O)C2=O)O; COc1
    cc(O)cc2C(=O)c3cccc(O)c3C(=O)c12    		 1-methoxy-3,8-bis(oxidanyl)anthracene-9,10-dione
    33811
    QPH
    ZINC000082056149    		 0 C10 H11 N O3 InChI=1S/C10H11NO3/c12-7-
    11-9(10(13)14)6-8-4-2-1-3
    -5-8/h1-5,7,9H,6H2,(H,11,
    12)(H,13,14)/t9-/m0/s1;
    NSTPXGARCQOSAU-VIFPVBQESA-N    		 c1ccc(cc1)CC(C(=O)O)NC=O; c1ccc(cc1)C[C@
    @H](C(=O)O)NC=O; OC(=O)[CH](Cc1ccccc1)NC
    =O; OC(=O)[C@H](Cc1ccccc1)NC=O; O=C(O)C(
    NC=O)Cc1ccccc1    		 N-formyl-L-phenylalanine
    33812
    QPI    		 6 C10 H8 O2 InChI=1S/C10H8O2/c11-8-5-
    7-3-1-2-4-9(7)10(12)6-8/h
    1-6,11-12H;
    XOOMNEFVDUTJPP-UHFFFAOYSA-N    		 c1ccc2c(c1)cc(cc2O)O; Oc1cc(O)c2ccccc2c1 naphthalene-1,3-diol;
    1,3-Dihydroxynaphthalene
    33813
    QPJ    		 11 C5 H14 O10 P2 InChI=1S/C5H14O10P2/c6-2-
    1-5(15-17(11,12)13)4(7)3-
    14-16(8,9)10/h4-7H,1-3H2,
    (H2,8,9,10)(H2,11,12,13)/
    t4-,5+/m1/s1;
    BUWHXMOYXFBKFR-UHNVWZDZSA-N    		 C(CO)C(C(COP(=O)(O)O)O)OP(=O)(O)O; P(O)(
    O)(OCC(O)C(CCO)OP(O)(O)=O)=O; C(CO)[C@@H
    ]([C@@H](COP(=O)(O)O)O)OP(=O)(O)O; OCC[C
    H](O[P](O)(O)=O)[CH](O)CO[P](O)(O)=O; OC
    C[C@H](O[P](O)(O)=O)[C@H](O)CO[P](O)(O)=
    O    		 2-deoxy-3,5-di-O-phosphono-D-erythro-pentitol
    33814
    QPK
    ZINC000002381671    		 1 C6 H3 Cl F2 O InChI=1S/C6H3ClF2O/c7-3-1
    -2-4(8)6(10)5(3)9/h1-2,10
    H;
    CCLYWHXHYLQWQK-UHFFFAOYSA-N    		 c1cc(c(c(c1F)O)F)Cl; Oc1c(F)ccc(Cl)c1F 3-chloranyl-2,6-bis(fluoranyl)phenol
    33815
    QPL    		 1 C19 H17 N3 O5 InChI=1S/C19H17N3O5/c23-8
    -16-20-13-5-4-9(6-14(13)2
    1-16)18(25)22-17-10-2-1-3
    -15(24)11(10)7-12(17)19(2
    6)27/h1-6,12,17,23-24H,7-
    8H2,(H,20,21)(H,22,25)(H,
    26,27)/t12-,17+/m1/s1;
    CXHYRAPCOSLYMC-PXAZEXFGSA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc4c(c3)nc([
    nH]4)CO)C(=O)O; OCc1[nH]c2ccc(cc2n1)C(=O
    )N[CH]3[CH](Cc4c(O)cccc34)C(O)=O; OCc1[n
    H]c2ccc(cc2n1)C(=O)N[C@@H]3[C@@H](Cc4c(O
    )cccc34)C(O)=O; O=C(O)C1Cc2c(cccc2O)C1NC
    (=O)c1cc2nc(CO)[NH]c2cc1; c1cc2c(c(c1)O)
    C[C@H]([C@H]2NC(=O)c3ccc4c(c3)nc([nH]4)C
    O)C(=O)O    		 (1R,2R)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid
    33816
    QPM    		 2 C9 H19 N2 O InChI=1S/C9H19N2O/c1-8(2)
    5-7(10)6-9(3,4)11(8)12/h7
    H,5-6,10H2,1-4H3/q-1;
    RJXZKBIIOCNSSQ-UHFFFAOYSA-N    		 N1([O-])C(C)(C)CC(CC1(C)C)N; CC1(C)CC(N)
    CC(C)(C)N1[O-]; CC1(CC(CC(N1[O-])(C)C)N)
    C    		 4-amino-2,2,6,6-tetramethylpiperidin-1-ol;
    4-Amino-TEMPO
    33817
    QPN
    CHEMBL4853862    		 2 C15 H16 F N3 O InChI=1S/C15H16FN3O/c1-2-
    15(20)18-7-6-14-11(10-18)
    9-17-19(14)13-5-3-4-12(16
    )8-13/h3-5,8-9H,2,6-7,10H
    2,1H3;
    PBPQRCMCEYVHIP-UHFFFAOYSA-N    		 CCC(=O)N1CCc2c(cnn2c3cccc(c3)F)C1; CCC(=
    O)N1CCc2n(ncc2C1)c3cccc(F)c3    		 1-[1-(3-fluorophenyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
    33818
    QPO    		 8 C15 H10 O5 InChI=1S/C15H10O5/c1-20-7
    -5-9-13(11(17)6-7)15(19)1
    2-8(14(9)18)3-2-4-10(12)1
    6/h2-6,16-17H,1H3;
    ZMPLLBBFALVVAF-UHFFFAOYSA-N    		 COc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1; CO
    c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2=O    		 3-methoxy-1,8-bis(oxidanyl)anthracene-9,10-dione
    33819
    QPP
    CHEMBL359482
    DB08454
    ZINC000016052235    		 2 C18 H15 N5 InChI=1S/C18H15N5/c1-12-1
    1-16(23-22-12)20-18-14-9-
    5-6-10-15(14)19-17(21-18)
    13-7-3-2-4-8-13/h2-11H,1H
    3,(H2,19,20,21,22,23);
    JYCUVOXSZBECAY-UHFFFAOYSA-N    		 Cc1cc(n[nH]1)Nc2c3ccccc3nc(n2)c4ccccc4;
    Cc1[nH]nc(Nc2nc(nc3ccccc23)c4ccccc4)c1;
    n2c(Nc1nnc(c1)C)c4ccccc4nc2c3ccccc3    		 N-(5-METHYL-1H-PYRAZOL-3-YL)-2-PHENYLQUINAZOLIN-4-AMINE;
    5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE
    33820
    QPQ    		 1 C20 H16 Cl F N2 O3 InChI=1S/C20H16ClFN2O3/c1
    -26-20(6-7-27-18-9-16(22)
    15(21)8-14(18)20)19(25)24
    -17-11-23-10-12-4-2-3-5-1
    3(12)17/h2-5,8-11H,6-7H2,
    1H3,(H,24,25)/t20-/m0/s1;
    FBLHAFJQTKYFLC-FQEVSTJZSA-N    		 CO[C@]1(CCOc2c1cc(c(c2)F)Cl)C(=O)Nc3cncc
    4c3cccc4; CO[C]1(CCOc2cc(F)c(Cl)cc12)C(=
    O)Nc3cncc4ccccc34; Clc1cc2c(cc1F)OCCC2(O
    C)C(=O)Nc1cncc2ccccc21; CO[C@]1(CCOc2cc(
    F)c(Cl)cc12)C(=O)Nc3cncc4ccccc34; COC1(C
    COc2c1cc(c(c2)F)Cl)C(=O)Nc3cncc4c3cccc4    		 (4S)-6-chloro-7-fluoro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33821
    QPR
    CHEMBL4068840
    ZINC000001400602    		 2 C11 H11 N O InChI=1S/C11H11NO/c1-8(13
    )10-7-12(2)11-6-4-3-5-9(1
    0)11/h3-7H,1-2H3;
    HYLFRICFKVJJOZ-UHFFFAOYSA-N    		 Cn1cc(C(C)=O)c2ccccc12; CC(=O)c1cn(c2c1c
    ccc2)C    		 1-(1-methylindol-3-yl)ethanone
    33822
    QPS    		 0 C25 H43 N O18 InChI=1S/C25H43NO18/c1-6-
    11(26-8-2-7(3-27)12(30)15
    (33)13(8)31)14(32)19(37)2
    4(40-6)43-22-10(5-29)42-2
    5(20(38)17(22)35)44-21-9(
    4-28)41-23(39)18(36)16(21
    )34/h2,6,8-39H,3-5H2,1H3/
    t6-,8+,9-,10-,11-,12-,13+
    ,14+,15+,16-,17-,18-,19-,
    20-,21-,22-,23-,24-,25-/m
    1/s1;
    XUFXOAAUWZOOIT-SXARVLRPSA-N    		 C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C
    @H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[
    C@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H
    ]1N[C@H]4C=C(CO)[C@@H](O)[C@H](O)[C@H]4O
    ; C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[
    C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C
    @@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)
    CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O
    )O)CO; CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3
    C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)
    O)O)CO; C[CH]1O[CH](O[CH]2[CH](O)[CH](O)
    [CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O
    )O[CH]3CO)[CH](O)[CH](O)[CH]1N[CH]4C=C(C
    O)[CH](O)[CH](O)[CH]4O; O(C1C(OC(O)C(O)C
    1O)CO)C4OC(C(OC3OC(C)C(NC2C=C(CO)C(O)C(O
    )C2O)C(O)C3O)C(O)C4O)CO    		 BETA-ACARBOSE;
    4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4) -alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose
    33823
    QPT    		 16 C6 H12 N2 O4 Pt InChI=1S/C6H8O4.2H3N.Pt/c
    7-4(8)6(5(9)10)2-1-3-6;;;
    /h1-3H2,(H,7,8)(H,9,10);2
    *1H3;/q;;;+4/p-2;
    BHKICZDKIIDMNR-UHFFFAOYSA-L    		 C1CC2(C1)C(=O)O[Pt](OC2=O)([NH3+])[NH3+]
    ; N|[Pt]1(|N)OC(=O)C2(CCC2)C(=O)O1    		 carboplatin
    33824
    QPU
    ZINC000064497509    		 4 C19 H35 N O12 InChI=1S/C19H35NO12/c1-5-
    11(23)10(15(27)16(28)12(5
    )24)20-9-6(2)31-19(17(29)
    14(9)26)32-18-8(3-21)30-4
    -7(22)13(18)25/h5-29H,3-4
    H2,1-2H3/t5-,6+,7-,8+,9+,
    10-,11+,12+,13+,14-,15-,1
    6-,17+,18+,19+/m0/s1;
    NJMZSGBZXMLUCS-JMXNYNASSA-N    		 O(C1C(OCC(O)C1O)CO)C3OC(C(NC2C(O)C(C)C(O
    )C(O)C2O)C(O)C3O)C; C[C@H]1O[C@H](O[C@H]
    2[C@H](O)[C@@H](O)CO[C@@H]2CO)[C@H](O)[C
    @@H](O)[C@@H]1N[C@H]3[C@H](O)[C@H](C)[C@
    @H](O)[C@H](O)[C@H]3O; CC1C(C(C(C(C1O)O)
    O)NC2C(OC(C(C2O)O)OC3C(OCC(C3O)O)CO)C)O;
    CC1[C@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O
    )O)N[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)
    O)O[C@@H]3[C@H](OC[C@@H]([C@H]3O)O)CO)C)
    O; C[CH]1O[CH](O[CH]2[CH](O)[CH](O)CO[CH
    ]2CO)[CH](O)[CH](O)[CH]1N[CH]3[CH](O)[CH
    ](C)[CH](O)[CH](O)[CH]3O    		 1,5-anhydro-4-O-(4,6-dideoxy-4-{[(1S,2S,3S,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-methylcyclohexyl]amino}-alpha-D-glucopyranosyl)-D-glucitol
    33825
    QPV
    CHEMBL4636709    		 2 C21 H23 Cl N2 O2 InChI=1S/C21H23ClN2O2/c1-
    2-13-23-20(26)21(11-4-12-
    21)16-7-9-18(10-8-16)24-1
    9(25)15-5-3-6-17(22)14-15
    /h3,5-10,14H,2,4,11-13H2,
    1H3,(H,23,26)(H,24,25);
    UIZYWUYIFDOVIY-UHFFFAOYSA-N    		 C(C3(c1ccc(cc1)NC(c2cccc(c2)Cl)=O)CCC3)(
    NCCC)=O; CCCNC(=O)C1(CCC1)c2ccc(cc2)NC(=
    O)c3cccc(c3)Cl; CCCNC(=O)C1(CCC1)c2ccc(N
    C(=O)c3cccc(Cl)c3)cc2    		 3-chloro-N-{4-[1-(propylcarbamoyl)cyclobutyl]phenyl}benzamide
    33826
    QPW    		 1 C24 H28 Cl N3 O4 InChI=1S/C24H28ClN3O4/c1-
    3-8-28(14-17-7-9-31-15-17
    )23(29)18-11-20-22(21(12-
    18)30-2)32-24(27-20)26-13
    -16-5-4-6-19(25)10-16/h4-
    6,10-12,17H,3,7-9,13-15H2
    ,1-2H3,(H,26,27)/t17-/m0/
    s1;
    RYXSWCUDMULFML-KRWDZBQOSA-N    		 CCCN(C[CH]1CCOC1)C(=O)c2cc(OC)c3oc(NCc4c
    ccc(Cl)c4)nc3c2; CCCN(CC1CCOC1)C(=O)c2cc
    3c(c(c2)OC)oc(n3)NCc4cccc(c4)Cl; CCCN(C[
    C@@H]1CCOC1)C(=O)c2cc3c(c(c2)OC)oc(n3)NC
    c4cccc(c4)Cl; CCCN(C[C@@H]1CCOC1)C(=O)c2
    cc(OC)c3oc(NCc4cccc(Cl)c4)nc3c2    		 2-[(3-chlorophenyl)methylamino]-7-methoxy-~{N}-[[(3~{S})-oxolan-3-yl]methyl]-~{N}-propyl-1,3-benzoxazole-5-carboxamide
    33827
    QPX    		 2 C19 H17 N3 O5 InChI=1S/C19H17N3O5/c23-8
    -16-20-13-5-4-9(6-14(13)2
    1-16)18(25)22-17-10-2-1-3
    -15(24)11(10)7-12(17)19(2
    6)27/h1-6,12,17,23-24H,7-
    8H2,(H,20,21)(H,22,25)(H,
    26,27)/t12-,17+/m0/s1;
    CXHYRAPCOSLYMC-YVEFUNNKSA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc4c(c3)nc([
    nH]4)CO)C(=O)O; OCc1[nH]c2ccc(cc2n1)C(=O
    )N[CH]3[CH](Cc4c(O)cccc34)C(O)=O; O=C(O)
    C1Cc2c(cccc2O)C1NC(=O)c1cc2nc(CO)[NH]c2c
    c1; c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c
    3ccc4c(c3)nc([nH]4)CO)C(=O)O; OCc1[nH]c2
    ccc(cc2n1)C(=O)N[C@H]3[C@H](Cc4c(O)cccc3
    4)C(O)=O    		 (1S,2S)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid
    33828
    QPY    		 2 C24 H25 N9 O5 InChI=1S/C24H25N9O5/c25-1
    9-17-21(28-12-27-19)32(13
    -29-17)10-8-26-22(35)16-1
    8(34)23(36)31-20(30-16)15
    -7-4-9-33(15)24(37)38-11-
    14-5-2-1-3-6-14/h1-3,5-6,
    12-13,15,34H,4,7-11H2,(H,
    26,35)(H2,25,27,28)(H,30,
    31,36)/t15-/m0/s1;
    GEKIERMMQOYZBF-HNNXBMFYSA-N    		 Nc1ncnc2n(CCNC(=O)C3=C(O)C(=O)NC(=N3)[CH
    ]4CCCN4C(=O)OCc5ccccc5)cnc12; Nc1ncnc2n(
    CCNC(=O)C3=C(O)C(=O)NC(=N3)[C@@H]4CCCN4C
    (=O)OCc5ccccc5)cnc12; C(c1ccccc1)OC(N5C(
    C=4NC(=O)C(O)=C(C(=O)NCCn3cnc2c(ncnc23)N
    )N=4)CCC5)=O; c1ccc(cc1)COC(=O)N2CCCC2C3
    =NC(=C(C(=O)N3)O)C(=O)NCCn4cnc5c4ncnc5N;
    c1ccc(cc1)COC(=O)N2CCC[C@H]2C3=NC(=C(C(
    =O)N3)O)C(=O)NCCn4cnc5c4ncnc5N    		 benzyl (2S)-2-(4-{[2-(6-amino-9H-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)pyrrolidine-1-carboxylate
    33829
    QPZ
    ZINC000004742974    		 2 C18 H18 N2 O3 S InChI=1S/C18H18N2O3S/c1-1
    3-10-18(21)20(2)17-9-8-15
    (11-16(13)17)24(22,23)19-
    12-14-6-4-3-5-7-14/h3-11,
    19H,12H2,1-2H3;
    KBXRBUMRPUNHEH-UHFFFAOYSA-N    		 CN1C(=O)C=C(C)c2cc(ccc12)[S](=O)(=O)NCc3
    ccccc3; CC1=CC(=O)N(c2c1cc(cc2)S(=O)(=O)
    NCc3ccccc3)C    		 1,4-dimethyl-2-oxidanylidene-~{N}-(phenylmethyl)quinoline-6-sulfonamide
    33830
    QQ0    		 1 C10 H13 N O3 S2 InChI=1S/C10H13NO3S2/c1-1
    1(6-7-15)16(13,14)10-4-2-
    9(8-12)3-5-10/h2-5,8,15H,
    6-7H2,1H3;
    KNWFTJYSHVWZRU-UHFFFAOYSA-N    		 CN(CCS)S(=O)(=O)c1ccc(cc1)C=O; CN(CCS)[S
    ](=O)(=O)c1ccc(C=O)cc1    		 4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzenesulfonamide
    33831
    QQ1
    CHEMBL1079589
    ZINC000038625904    		 1 C21 H22 N6 S InChI=1S/C21H22N6S/c22-19
    -17-20(24-12-23-19)28-21(
    26-17)18-16(15-9-5-2-6-10
    -15)25-13-27(18)11-14-7-3
    -1-4-8-14/h2,5-6,9-10,12-
    14H,1,3-4,7-8,11H2,(H2,22
    ,23,24);
    FACMGTJQTMTYEF-UHFFFAOYSA-N    		 n1c(c2nc(sc2nc1)c3c(ncn3CC4CCCCC4)c5cccc
    c5)N; c1ccc(cc1)c2c(n(cn2)CC3CCCCC3)c4nc
    5c(ncnc5s4)N; Nc1ncnc2sc(nc12)c3n(CC4CCC
    CC4)cnc3c5ccccc5    		 2-[3-(CYCLOHEXYLMETHYL)-5-PHENYL-IMIDAZOL-4-YL]-[1,3]THIAZOLO[4,5-E]PYRIMIDIN-7-AMINE
    33832
    QQ2
    ZINC000000602482    		 2 C24 H27 Cl N6 O2 InChI=1S/C24H27ClN6O2/c1-
    17-4-9-21(25)22(12-17)31(
    11-10-26)24-13-23(27-16-2
    8-24)29-18-5-7-20(8-6-18)
    33-15-19(32)14-30(2)3/h4-
    9,12-13,16,19,32H,11,14-1
    5H2,1-3H3,(H,27,28,29)/t1
    9-/m1/s1;
    FIRZNFNHYVXQPP-LJQANCHMSA-N    		 Cc1ccc(c(c1)N(CC#N)c2cc(ncn2)Nc3ccc(cc3)
    OCC(CN(C)C)O)Cl; Clc1ccc(cc1N(c3ncnc(Nc2
    ccc(OCC(O)CN(C)C)cc2)c3)CC#N)C; Cc1ccc(c
    (c1)N(CC#N)c2cc(ncn2)Nc3ccc(cc3)OC[C@@H]
    (CN(C)C)O)Cl; CN(C)C[CH](O)COc1ccc(Nc2cc
    (ncn2)N(CC#N)c3cc(C)ccc3Cl)cc1; CN(C)C[C
    @@H](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c3cc(C)
    ccc3Cl)cc1    		 [(2-CHLORO-5-METHYLPHENYL){6-[(4-{[(2R)-3-(DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO]ACETONITRILE
    33833
    QQ3
    ZINC000058650456    		 2 C18 H18 N2 O4 InChI=1S/C18H18N2O4/c1-3-
    6-11(9-14(21)22)20-17(23)
    15-10(2)19-13-8-5-4-7-12(
    13)16(15)18(20)24/h4-5,7-
    8,11H,3,6,9H2,1-2H3,(H,21
    ,22)/t11-/m1/s1;
    AZYBNXOGXCANBA-LLVKDONJSA-N    		 CCC[CH](CC(O)=O)N1C(=O)c2c(C)nc3ccccc3c2
    C1=O; CCC[C@H](CC(O)=O)N1C(=O)c2c(C)nc3c
    cccc3c2C1=O; CCCC(CC(=O)O)N1C(=O)c2c(nc3
    ccccc3c2C1=O)C; O=C(O)CC(N3C(=O)c2c(nc1c
    cccc1c2C3=O)C)CCC; CCC[C@H](CC(=O)O)N1C(
    =O)c2c(nc3ccccc3c2C1=O)C    		 (3R)-3-(4-METHYL-1,3-DIOXO-1,3-DIHYDRO-2H-PYRROLO[3,4-C]QUINOLIN-2-YL)HEXANOIC ACID
    33834
    QQ4    		 37 C36 H56 N6 O6 InChI=1S/C36H56N6O6/c1-26
    (38-16-3-9-32(38)44)22-28
    (40-18-5-11-34(40)46)24-3
    0(42-20-7-13-36(42)48)25-
    29(41-19-6-12-35(41)47)23
    -27(39-17-4-10-33(39)45)1
    4-21-37-15-2-8-31(37)43/h
    26-30H,2-25H2,1H3/t26-,27
    -,28+,29-,30-/m1/s1;
    OFPQNVWJHZVWCZ-CMPUJJQDSA-N    		 C[CH](C[CH](C[CH](C[CH](C[CH](CCN1CCCC1=
    O)N2CCCC2=O)N3CCCC3=O)N4CCCC4=O)N5CCCC5=
    O)N6CCCC6=O; CC(CC(CC(CC(CC(CCN1CCCC1=O)
    N2CCCC2=O)N3CCCC3=O)N4CCCC4=O)N5CCCC5=O)
    N6CCCC6=O; C[C@H](C[C@@H](C[C@H](C[C@@H]
    (C[C@@H](CCN1CCCC1=O)N2CCCC2=O)N3CCCC3=O
    )N4CCCC4=O)N5CCCC5=O)N6CCCC6=O; C(CC(CC(
    N1CCCC1=O)CC(N2C(CCC2)=O)CC(N3CCCC3=O)CC
    (C)N4CCCC4=O)N5CCCC5=O)N6CCCC6=O    		 Hexa Vinylpyrrolidone K15;
    1,1',1'',1''',1'''',1'''''-[(3R,5R,7R,9S,11R)-dodecane-1,3,5,7,9,11-hexayl]hexa(pyrrolidin-2-one)
    33835
    QQ5
    CHEMBL4778975    		 1 C22 H24 Cl N3 O4 InChI=1S/C22H24ClN3O4/c1-
    13-12-26(7-6-18(13)27)21(
    28)15-9-17-20(19(10-15)29
    -2)30-22(25-17)24-11-14-4
    -3-5-16(23)8-14/h3-5,8-10
    ,13,18,27H,6-7,11-12H2,1-
    2H3,(H,24,25)/t13-,18-/m1
    /s1;
    FGVGNBBKQBWTHH-FZKQIMNGSA-N    		 C[C@@H]1CN(CC[C@H]1O)C(=O)c2cc3c(c(c2)OC
    )oc(n3)NCc4cccc(c4)Cl; COc1cc(cc2nc(NCc3
    cccc(Cl)c3)oc12)C(=O)N4CC[CH](O)[CH](C)C
    4; COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O
    )N4CC[C@@H](O)[C@H](C)C4; CC1CN(CCC1O)C(
    =O)c2cc3c(c(c2)OC)oc(n3)NCc4cccc(c4)Cl    		 [2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone
    33836
    QQ6    		 1 C19 H15 Cl N2 O S InChI=1S/C19H15ClN2OS/c20
    -13-5-6-18-16(9-13)15(7-8
    -24-18)19(23)22-17-11-21-
    10-12-3-1-2-4-14(12)17/h1
    -6,9-11,15H,7-8H2,(H,22,2
    3)/t15-/m1/s1;
    UTAUZKDGXZMBJU-OAHLLOKOSA-N    		 Clc1ccc2SCC[C@@H](C(=O)Nc3cncc4ccccc34)c
    2c1; Clc1ccc2SCC[CH](C(=O)Nc3cncc4ccccc3
    4)c2c1; c1ccc2c(c1)cncc2NC(=O)C3CCSc4c3c
    c(cc4)Cl; c1ccc2c(c1)cncc2NC(=O)[C@@H]3C
    CSc4c3cc(cc4)Cl; Clc1ccc2SCCC(c2c1)C(=O)
    Nc1cncc2ccccc21    		 (4R)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzothiopyran-4-carboxamide
    33837
    QQ7
    CHEMBL3770339    		 62 C42 H42 N28 O14 InChI=1S/C42H42N28O14/c71
    -29-43-1-44-16-18-48(30(4
    4)72)4-52-20-22-56(34(52)
    76)8-60-24-26-64(38(60)80
    )12-68-28-27-67(41(68)83)
    11-63-25-23-59(37(63)79)7
    -55-21-19-51(33(55)75)3-4
    7(29)17-15(43)45-2-46(16)
    32(74)50(18)6-54(20)36(78
    )58(22)10-62(24)40(82)66(
    26)14-70(28)42(84)69(27)1
    3-65(25)39(81)61(23)9-57(
    21)35(77)53(19)5-49(17)31
    (45)73/h15-28H,1-14H2/t15
    -,16+,17+,18-,19-,20+,21+
    ,22-,23-,24+,25+,26-,27-,
    28+;
    ZDOBFUIMGBWEAB-XGFHMVPTSA-N    		 O=C1[N]2C[N]3C4C5[N](C[N]6C7C8[N](C[N]9C
    %10C%11[N](C[N]%12C%13C%14[N](C[N]%15C%1
    6C%17[N](C[N]%18C%19C%20[N](C[N]1C%21C2N
    %22CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%
    13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20C
    N%21C%22=O)C%18=O)C%15=O)C%12=O)C9=O)C6=
    O)C3=O; O=C1[N@@]2C[N@]3C4C5[N@](C[N@]6C
    7C8[N@](C[N@]9C%10C%11[N@](C[N@]%12C%13C
    %14[N@](C[N@]%15C%16C%17[N@](C[N@]%18C%1
    9C%20[N@](C[N@]1C%21C2N%22CN4C(=O)N5CN7C
    (=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C
    (=O)N%17CN%19C(=O)N%20CN%21C%22=O)C%18=O
    )C%15=O)C%12=O)C9=O)C6=O)C3=O; C1N2C3C4N
    (C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C
    %10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N
    (C5=O)CN5C%15C(N1C5=O)N1CN3C(=O)N4CN6C(=
    O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12
    CN%13C(=O)N%14CN%15C1=O    		 cucurbit[7]uril
    33838
    QQ8    		 0 C6 H13 N3 O3 InChI=1S/C6H13N3O3/c7-4(1
    -2-5(8)10)3-9-6(11)12/h4,
    9H,1-3,7H2,(H2,8,10)(H,11
    ,12)/t4-/m0/s1;
    MISYRPXYMKXXTM-BYPYZUCNSA-N    		 N[CH](CCC(N)=O)CNC(O)=O; N[C@@H](CCC(N)=
    O)CNC(O)=O; C(CC(=O)N)[C@@H](CNC(=O)O)N;
    C(CC(=O)N)C(CNC(=O)O)N    		 (4~{S})-4-azanyl-5-formamido-pentanamide
    33839
    QQ9    		 1 C14 H15 N3 O3 InChI=1S/C14H15N3O3/c18-1
    3(17-7-1-2-9(8-17)14(19)2
    0)11-4-6-16-12-10(11)3-5-
    15-12/h3-6,9H,1-2,7-8H2,(
    H,15,16)(H,19,20)/t9-/m1/
    s1;
    ZNXPXZYKUWUFEH-SECBINFHSA-N    		 c1c[nH]c2c1c(ccn2)C(=O)N3CCC[C@H](C3)C(=
    O)O; OC(=O)[CH]1CCCN(C1)C(=O)c2ccnc3[nH]
    ccc23; OC(=O)[C@@H]1CCCN(C1)C(=O)c2ccnc3
    [nH]ccc23; O=C(c1ccnc2[NH]ccc21)N1CCCC(C
    1)C(=O)O; c1c[nH]c2c1c(ccn2)C(=O)N3CCCC(
    C3)C(=O)O    		 (3R)-1-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid
    33840
    QQA
    CHEMBL1242830
    ZINC000064532059    		 1 C23 H24 Cl2 N8 O3 InChI=1S/C23H24Cl2N8O3/c1
    -31-10-11-32(21(34)13-31)
    17-4-6-19(29-22(17)15-3-2
    -14(24)12-16(15)25)27-8-9
    -28-20-7-5-18(33(35)36)23
    (26)30-20/h2-7,12H,8-11,1
    3H2,1H3,(H,27,29)(H3,26,2
    8,30);
    KLSRELDSEJWOAS-UHFFFAOYSA-N    		 CN1CCN(C(=O)C1)c2ccc(nc2c3ccc(cc3Cl)Cl)N
    CCNc4ccc(c(n4)N)[N+](=O)[O-]; CN1CC(=O)N
    (CC1)c1ccc(NCCNc2ccc([N+]([O-])=O)c(N)n2
    )nc1c1ccc(Cl)cc1Cl; CN1CCN(C(=O)C1)c2ccc
    (NCCNc3ccc(c(N)n3)[N+]([O-])=O)nc2c4ccc(
    Cl)cc4Cl    		 1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one
    33841
    QQB    		 0 C14 H16 N2 O2 InChI=1S/C14H16N2O2/c15-1
    2(9-16-14(17)18)8-11-6-3-
    5-10-4-1-2-7-13(10)11/h1-
    7,12,16H,8-9,15H2,(H,17,1
    8)/t12-/m0/s1;
    MYAGWVBNZBWFOS-LBPRGKRZSA-N    		 c1ccc2c(c1)cccc2CC(CNC(=O)O)N; N[C@H](CN
    C(O)=O)Cc1cccc2ccccc12; c1ccc2c(c1)cccc2
    C[C@@H](CNC(=O)O)N; N[CH](CNC(O)=O)Cc1cc
    cc2ccccc12    		 ~{N}-[(2~{S})-2-azanyl-3-naphthalen-1-yl-propyl]methanamide
    33842
    QQC
    CHEMBL2107823
    DB13040
    ZINC000068245097    		 2 C23 H25 Cl F N7 O InChI=1S/C23H25ClFN7O/c1-
    14-9-21(29-28-14)27-22-11
    -17(13-31-5-7-33-8-6-31)2
    3-26-15(2)20(32(23)30-22)
    10-16-3-4-18(24)12-19(16)
    25/h3-4,9,11-12H,5-8,10,1
    3H2,1-2H3,(H2,27,28,29,30
    );
    SQSZANZGUXWJEA-UHFFFAOYSA-N    		 Cc1[nH]nc(Nc2cc(CN3CCOCC3)c4nc(C)c(Cc5cc
    c(Cl)cc5F)n4n2)c1; Cc1cc(n[nH]1)Nc2cc(c3
    nc(c(n3n2)Cc4ccc(cc4F)Cl)C)CN5CCOCC5    		 3-[(4-chloranyl-2-fluoranyl-phenyl)methyl]-2-methyl-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
    33843
    QQD
    CHEMBL5276531    		 3 C23 H23 N3 O2 InChI=1S/C23H23N3O2/c1-23
    (2)19-7-3-4-8-20(19)26(21
    (23)18-6-5-13-24-14-18)15
    -16-9-11-17(12-10-16)22(2
    7)25-28/h3-14,21,28H,15H2
    ,1-2H3,(H,25,27)/t21-/m1/
    s1;
    HGCZGYHCBRKJNB-OAQYLSRUSA-N    		 CC1(C)[CH](N(Cc2ccc(cc2)C(=O)NO)c3ccccc1
    3)c4cccnc4; c1ncccc1C4C(C)(c2ccccc2N4Cc3
    ccc(cc3)C(NO)=O)C; CC1(c2ccccc2N(C1c3ccc
    nc3)Cc4ccc(cc4)C(=O)NO)C; CC1(C)[C@H](N(
    Cc2ccc(cc2)C(=O)NO)c3ccccc13)c4cccnc4; C
    C1(c2ccccc2N([C@@H]1c3cccnc3)Cc4ccc(cc4)
    C(=O)NO)C    		 4-{[(2S)-3,3-dimethyl-2-(pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]methyl}-N-hydroxybenzamide
    33844
    QQE
    CHEMBL4786634    		 1 C24 H28 Cl N3 O5 InChI=1S/C24H28ClN3O5/c1-
    14-12-28(19(7-8-29)13-32-
    14)23(30)17-10-20-22(21(1
    1-17)31-3)33-24(27-20)26-
    15(2)16-5-4-6-18(25)9-16/
    h4-6,9-11,14-15,19,29H,7-
    8,12-13H2,1-3H3,(H,26,27)
    /t14-,15+,19-/m0/s1;
    DMTPPQGUBJBLMN-KHYOSLBOSA-N    		 COc1cc(cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12)
    C(=O)N4C[C@H](C)OC[C@@H]4CCO; C[C@H]1CN(
    [C@H](CO1)CCO)C(=O)c2cc3c(c(c2)OC)oc(n3)
    N[C@H](C)c4cccc(c4)Cl; COc1cc(cc2nc(N[CH
    ](C)c3cccc(Cl)c3)oc12)C(=O)N4C[CH](C)OC[
    CH]4CCO; CC1CN(C(CO1)CCO)C(=O)c2cc3c(c(c
    2)OC)oc(n3)NC(C)c4cccc(c4)Cl    		 [2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{S})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
    33845
    QQF    		 1 C21 H19 Cl2 N3 O3 InChI=1S/C21H19Cl2N3O3/c1
    -21(26-19(27)12-29-2,14-7
    -8-16(22)17(23)9-14)20(28
    )25-18-11-24-10-13-5-3-4-
    6-15(13)18/h3-11H,12H2,1-
    2H3,(H,25,28)(H,26,27)/t2
    1-/m1/s1;
    MDXYQARUSPNBMR-OAQYLSRUSA-N    		 Clc1ccc(cc1Cl)C(C)(NC(=O)COC)C(=O)Nc1cnc
    c2ccccc21; COCC(=O)N[C@@](C)(C(=O)Nc1cnc
    c2ccccc12)c3ccc(Cl)c(Cl)c3; C[C@@](c1ccc
    (c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)
    COC; CC(c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c
    2cccc3)NC(=O)COC; COCC(=O)N[C](C)(C(=O)N
    c1cncc2ccccc12)c3ccc(Cl)c(Cl)c3    		 2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-N~2~-(methoxyacetyl)-L-alaninamide
    33846
    QQG
    CHEMBL4790744    		 1 C21 H25 N3 O2 InChI=1S/C21H25N3O2/c1-23
    -15-21(18-4-2-3-5-19(18)2
    3)10-12-24(13-11-21)14-16
    -6-8-17(9-7-16)20(25)22-2
    6/h2-9,26H,10-15H2,1H3,(H
    ,22,25);
    KRAFQDJIYXJLQM-UHFFFAOYSA-N    		 C4C1(c2c(N(C1)C)cccc2)CCN(Cc3ccc(cc3)C(N
    O)=O)C4; CN1CC2(CCN(CC2)Cc3ccc(cc3)C(=O)
    NO)c4ccccc14; CN1CC2(CCN(CC2)Cc3ccc(cc3)
    C(=O)NO)c4c1cccc4    		 N-hydroxy-4-[(1-methyl-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)methyl]benzamide
    33847
    QQH    		 2 C19 H23 N2 O3 S InChI=1S/C19H22N2O3S/c1-1
    1-6-5-7-13(12(11)2)8-14-9
    -16(22)21-15(19(23)24)10-
    25-18(21)17(14)20(3)4/h5-
    7,9,15H,8,10H2,1-4H3,(H,2
    3,24)/p+1/t15-/m0/s1;
    ROYOKFGWFIQXTM-HNNXBMFYSA-O    		 C[NH+](C)C1=C2SC[C@H](N2C(=O)C=C1Cc3cccc
    (C)c3C)C(O)=O; Cc1cccc(c1C)CC2=CC(=O)N3C
    (CSC3=C2[NH+](C)C)C(=O)O; Cc1cccc(c1C)CC
    2=CC(=O)N3[C@@H](CSC3=C2[NH+](C)C)C(=O)O
    ; C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3ccc
    c(C)c3C)C(O)=O    		 [(3~{R})-3-carboxy-7-[(2,3-dimethylphenyl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium
    33848
    QQI    		 1 C20 H20 N4 O5 InChI=1S/C20H20N4O5/c25-1
    5-3-1-2-12-13(15)8-14(19(
    27)28)17(12)24-18(26)10-4
    -7-16(21-9-10)23-20(29)22
    -11-5-6-11/h1-4,7,9,11,14
    ,17,25H,5-6,8H2,(H,24,26)
    (H,27,28)(H2,21,22,23,29)
    /t14-,17+/m1/s1;
    GOCJXWMVGSTUHD-PBHICJAKSA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(nc3)NC(=O
    )NC4CC4)C(=O)O; O=C(Nc1ccc(cn1)C(=O)NC1c
    2cccc(O)c2CC1C(=O)O)NC1CC1; OC(=O)[C@@H]
    1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NC(=O)NC
    4CC4)nc3; c1cc2c(c(c1)O)C[C@H]([C@H]2NC(
    =O)c3ccc(nc3)NC(=O)NC4CC4)C(=O)O; OC(=O)
    [CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)
    NC4CC4)nc3    		 (1R,2R)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    33849
    QQJ
    CHEMBL4094927    		 9 C25 H24 F N5 O2 S InChI=1S/C25H24FN5O2S/c1-
    4-22(32)28-18-9-10-20(33-
    2)19(14-18)29-21-13-16(11
    -12-27-21)24-23(30-25(31-
    24)34-3)15-5-7-17(26)8-6-
    15/h5-14H,4H2,1-3H3,(H,27
    ,29)(H,28,32)(H,30,31);
    MALZDUNFVXBWQG-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH
    ]3)SC)c4ccc(cc4)F)OC; c1(ccc(cc1)c4c(c3c
    c(Nc2c(ccc(c2)NC(=O)CC)OC)ncc3)nc(n4)SC)
    F; CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c
    (SC)nc3c4ccc(F)cc4)c1    		 N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
    33850
    QQK
    CHEMBL4749829    		 1 C26 H32 Cl N3 O5 InChI=1S/C26H32ClN3O5/c1-
    5-20-14-34-26(3,9-10-31)1
    5-30(20)24(32)18-12-21-23
    (22(13-18)33-4)35-25(29-2
    1)28-16(2)17-7-6-8-19(27)
    11-17/h6-8,11-13,16,20,31
    H,5,9-10,14-15H2,1-4H3,(H
    ,28,29)/t16-,20-,26+/m1/s
    1;
    BTECQOSHYUCFMD-YPXVIYJXSA-N    		 CC[C@@H]1CO[C@@](C)(CCO)CN1C(=O)c2cc(OC)
    c3oc(N[C@H](C)c4cccc(Cl)c4)nc3c2; CCC1CO
    C(CN1C(=O)c2cc3c(c(c2)OC)oc(n3)NC(C)c4cc
    cc(c4)Cl)(C)CCO; CC[C@@H]1CO[C@@](CN1C(=
    O)c2cc3c(c(c2)OC)oc(n3)N[C@H](C)c4cccc(c
    4)Cl)(C)CCO; CC[CH]1CO[C](C)(CCO)CN1C(=O
    )c2cc(OC)c3oc(N[CH](C)c4cccc(Cl)c4)nc3c2    		 [2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{R})-5-ethyl-2-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
    33851
    QQL    		 2 C24 H33 N5 O6 InChI=1S/C24H33N5O6/c1-14
    (2)11-19(28-24(32)20-13-1
    7-18(27-20)5-4-6-21(17)35
    -3)23(31)26-16(8-10-29(33
    )34)12-15-7-9-25-22(15)30
    /h4-6,13-16,19,27H,7-12H2
    ,1-3H3,(H,25,30)(H,26,31)
    (H,28,32)/t15-,16+,19-/m0
    /s1;
    FFTZSDWTZYJKTH-FCEWJHQRSA-N    		 CC(C)C[C@@H](C(=O)N[C@H](CC[N+](=O)[O-])
    C[C@@H]1CCNC1=O)NC(=O)c2cc3c([nH]2)cccc3
    OC; CC(C)CC(C(=O)NC(CC[N+](=O)[O-])CC1CC
    NC1=O)NC(=O)c2cc3c([nH]2)cccc3OC; COc1cc
    cc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[C
    H](CC[N+]([O-])=O)C[CH]3CCNC3=O; COc1ccc
    c2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[
    C@H](CC[N+]([O-])=O)C[C@@H]3CCNC3=O    		 4-methoxy-~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-nitro-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide
    33852
    QQM
    CHEMBL4090686    		 9 C27 H28 F N5 O3 InChI=1S/C27H28FN5O3/c1-3
    -25(35)30-20-10-11-22(36-
    2)21(16-20)31-24-15-18(12
    -13-29-24)27-26(17-6-8-19
    (28)9-7-17)32-23(33-27)5-
    4-14-34/h6-13,15-16,34H,3
    -5,14H2,1-2H3,(H,29,31)(H
    ,30,35)(H,32,33);
    QQVFPBLJZZDHSS-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH
    ]3)CCCO)c4ccc(cc4)F)OC; c4c(ccc(c1nc(CCC
    O)nc1c2cc(ncc2)Nc3c(ccc(NC(CC)=O)c3)OC)c
    4)F; CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH
    ]c(CCCO)nc3c4ccc(F)cc4)c1    		 N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
    33853
    QQN    		 1 C22 H24 Cl N3 O4 InChI=1S/C22H24ClN3O4/c1-
    13-12-26(7-6-17(13)27)21(
    28)15-9-18(29-2)20-19(10-
    15)30-22(25-20)24-11-14-4
    -3-5-16(23)8-14/h3-5,8-10
    ,13,17,27H,6-7,11-12H2,1-
    2H3,(H,24,25)/t13-,17-/m1
    /s1;
    KWIHKRFBOTYCIM-CXAGYDPISA-N    		 COc1cc(cc2oc(NCc3cccc(Cl)c3)nc12)C(=O)N4
    CC[CH](O)[CH](C)C4; COc1cc(cc2oc(NCc3ccc
    c(Cl)c3)nc12)C(=O)N4CC[C@@H](O)[C@H](C)C
    4; CC1CN(CCC1O)C(=O)c2cc3c(c(c2)OC)nc(o3
    )NCc4cccc(c4)Cl; C[C@@H]1CN(CC[C@H]1O)C(
    =O)c2cc3c(c(c2)OC)nc(o3)NCc4cccc(c4)Cl    		 [2-[(3-chlorophenyl)methylamino]-4-methoxy-1,3-benzoxazol-6-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone
    33854
    QQO    		 1 C26 H28 Cl2 N4 O3 InChI=1S/C26H28Cl2N4O3/c1
    -16(2)32-10-11-35-23(15-3
    2)24(33)31-26(3,18-8-9-20
    (27)21(28)12-18)25(34)30-
    22-14-29-13-17-6-4-5-7-19
    (17)22/h4-9,12-14,16,23H,
    10-11,15H2,1-3H3,(H,30,34
    )(H,31,33)/t23-,26-/m1/s1;
    LWLQXUAOFURQPB-ZEQKJWHPSA-N    		 CC(C)N1CCOC(C1)C(=O)NC(C)(c2ccc(c(c2)Cl)
    Cl)C(=O)Nc3cncc4c3cccc4; CC(C)N1CC(OCC1)
    C(=O)NC(C)(c1ccc(Cl)c(Cl)c1)C(=O)Nc1cncc
    2ccccc21; CC(C)N1CCO[CH](C1)C(=O)N[C](C)
    (C(=O)Nc2cncc3ccccc23)c4ccc(Cl)c(Cl)c4;
    CC(C)N1CCO[C@H](C1)C(=O)N[C@@](C)(C(=O)N
    c2cncc3ccccc23)c4ccc(Cl)c(Cl)c4; CC(C)N1
    CCO[C@H](C1)C(=O)N[C@](C)(c2ccc(c(c2)Cl)
    Cl)C(=O)Nc3cncc4c3cccc4    		 (2R)-N-{(2R)-2-(3,4-dichlorophenyl)-1-[(isoquinolin-4-yl)amino]-1-oxopropan-2-yl}-4-(propan-2-yl)morpholine-2-carboxamide
    33855
    QQP    		 2 C19 H15 F3 N8 O3 InChI=1S/C19H15F3N8O3/c20
    -19(21,22)10-4-2-1-3-9(10
    )15-28-11(13(31)18(33)29-
    15)17(32)24-5-6-30-8-27-1
    2-14(23)25-7-26-16(12)30/
    h1-4,7-8,31H,5-6H2,(H,24,
    32)(H2,23,25,26)(H,28,29,
    33);
    ZTWYJHUWLVITMU-UHFFFAOYSA-N    		 n3cn(CCNC(C2=C(C(NC(c1ccccc1C(F)(F)F)=N2
    )=O)O)=O)c4c3c(N)ncn4; Nc1ncnc2n(CCNC(=O
    )C3=C(O)C(=O)NC(=N3)c4ccccc4C(F)(F)F)cnc
    12; c1ccc(c(c1)C2=NC(=C(C(=O)N2)O)C(=O)N
    CCn3cnc4c3ncnc4N)C(F)(F)F    		 N-[2-(6-amino-9H-purin-9-yl)ethyl]-5-hydroxy-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide
    33856
    QQQ
    CHEMBL1235574
    ZINC000169362726    		 4 C10 H12 N2 O3 S InChI=1S/C10H12N2O3S/c1-7
    (2)12-9-6-4-3-5-8(9)11-10
    (12)16(13,14)15/h3-7H,1-2
    H3,(H,13,14,15);
    ZSZNPVDVEUJQJS-UHFFFAOYSA-N    		 O=S(=O)(O)c2nc1ccccc1n2C(C)C; CC(C)n1c2c
    cccc2nc1[S](O)(=O)=O; CC(C)n1c2ccccc2nc1
    S(=O)(=O)O    		 1-(1-methylethyl)-1H-benzimidazole-2-sulfonic acid
    33857
    QQR    		 1 C20 H20 N4 O5 InChI=1S/C20H20N4O5/c25-1
    5-3-1-2-12-13(15)8-14(19(
    27)28)17(12)24-18(26)10-4
    -7-16(21-9-10)23-20(29)22
    -11-5-6-11/h1-4,7,9,11,14
    ,17,25H,5-6,8H2,(H,24,26)
    (H,27,28)(H2,21,22,23,29)
    /t14-,17+/m0/s1;
    GOCJXWMVGSTUHD-WMLDXEAASA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(nc3)NC(=O
    )NC4CC4)C(=O)O; c1cc2c(c(c1)O)C[C@@H]([C
    @@H]2NC(=O)c3ccc(nc3)NC(=O)NC4CC4)C(=O)O
    ; O=C(Nc1ccc(cn1)C(=O)NC1c2cccc(O)c2CC1C
    (=O)O)NC1CC1; OC(=O)[CH]1Cc2c(O)cccc2[CH
    ]1NC(=O)c3ccc(NC(=O)NC4CC4)nc3; OC(=O)[C
    @H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NC(=O)
    NC4CC4)nc3    		 (1S,2S)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    33858
    QQS    		 2 C31 H49 N5 O2 InChI=1S/C31H49N5O2/c1-23
    (2)36-18-13-25(14-19-36)3
    4(3)31-26-21-28(37-4)29(3
    8-20-10-17-35-15-8-9-16-3
    5)22-27(26)32-30(33-31)24
    -11-6-5-7-12-24/h21-25H,5
    -20H2,1-4H3;
    ATORKVYCKKBNTF-UHFFFAOYSA-N    		 CC(C)N1CCC(CC1)N(C)c2c3cc(c(cc3nc(n2)C4C
    CCCC4)OCCCN5CCCC5)OC; COc1cc2c(cc1OCCCN3
    CCCC3)nc(nc2N(C)C4CCN(CC4)C(C)C)C5CCCCC5    		 2-cyclohexyl-6-methoxy-~{N}-methyl-~{N}-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
    33859
    QQT
    CHEMBL4763593    		 1 C24 H27 Cl F N3 O5 InChI=1S/C24H27ClFN3O5/c1
    -14-12-29(18(6-7-30)13-33
    -14)23(31)16-9-19-22(21(1
    0-16)32-2)34-24(27-19)28-
    20(11-26)15-4-3-5-17(25)8
    -15/h3-5,8-10,14,18,20,30
    H,6-7,11-13H2,1-2H3,(H,27
    ,28)/t14-,18-,20+/m0/s1;
    PLMHHBJXBHCBMU-ADLFWFRXSA-N    		 C[C@H]1CN([C@H](CO1)CCO)C(=O)c2cc3c(c(c2
    )OC)oc(n3)N[C@H](CF)c4cccc(c4)Cl; COc1cc
    (cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12)C(=O)
    N4C[C@H](C)OC[C@@H]4CCO; CC1CN(C(CO1)CCO
    )C(=O)c2cc3c(c(c2)OC)oc(n3)NC(CF)c4cccc(
    c4)Cl; COc1cc(cc2nc(N[CH](CF)c3cccc(Cl)c
    3)oc12)C(=O)N4C[CH](C)OC[CH]4CCO    		 [2-[[(1~{S})-1-(3-chlorophenyl)-2-fluoranyl-ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{S})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
    33860
    QQU    		 1 C29 H28 Cl N5 O3 InChI=1S/C29H28ClN5O3/c30
    -21-8-9-26-23(13-21)29(10
    -12-38-26,28(37)34-24-18-
    31-15-19-5-1-2-6-22(19)24
    )14-27(36)35-11-4-3-7-25(
    35)20-16-32-33-17-20/h1-2
    ,5-6,8-9,13,15-18,25H,3-4
    ,7,10-12,14H2,(H,32,33)(H
    ,34,37)/t25-,29+/m1/s1;
    PJTWPJYCTTZBKW-IRPSRAIASA-N    		 c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(c
    c4)Cl)CC(=O)N5CCCC[C@@H]5c6c[nH]nc6; c1c
    cc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)C
    C(=O)N5CCCCC5c6c[nH]nc6; Clc1ccc2OCCC(CC
    (=O)N3CCCCC3c3c[NH]nc3)(c2c1)C(=O)Nc1cnc
    c2ccccc21; Clc1ccc2OCC[C](CC(=O)N3CCCC[C
    H]3c4c[nH]nc4)(C(=O)Nc5cncc6ccccc56)c2c1
    ; Clc1ccc2OCC[C@@](CC(=O)N3CCCC[C@@H]3c4
    c[nH]nc4)(C(=O)Nc5cncc6ccccc56)c2c1    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-oxo-2-[(2R)-2-(1H-pyrazol-4-yl)piperidin-1-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33861
    QQV    		 1 C19 H25 N3 O5 S InChI=1S/C19H25N3O5S/c20-
    6-7-21-18(23)16-12-15(28(
    25,26)14-4-2-1-3-5-14)13-
    17(16)19(24)22-8-10-27-11
    -9-22/h1-6,15-17,20H,7-13
    H2,(H,21,23)/b20-6+/t15-,
    16-,17-/m1/s1;
    XITNEGQOZBCTJS-AFLVBBNASA-N    		 [H]/N=C/CNC(=O)[C@@H]1C[C@H](C[C@H]1C(=O
    )N2CCOCC2)S(=O)(=O)c3ccccc3; O=C(N1CCOCC
    1)C3CC(S(=O)(=O)c2ccccc2)CC3C(=O)NCC=[N@
    H]; c1ccc(cc1)S(=O)(=O)C2CC(C(C2)C(=O)N3
    CCOCC3)C(=O)NCC=N; N=CCNC(=O)[C@@H]1C[C@
    H](C[C@H]1C(=O)N2CCOCC2)[S](=O)(=O)c3ccc
    cc3; N=CCNC(=O)[CH]1C[CH](C[CH]1C(=O)N2C
    COCC2)[S](=O)(=O)c3ccccc3    		 (1R,2R,4R)-N-(2-azanylideneethyl)-2-morpholin-4-ylcarbonyl-4-(phenylsulfonyl)cyclopentane-1-carboxamide
    33862
    QQW
    CHEMBL4758225    		 1 C24 H28 Cl N3 O5 InChI=1S/C24H28ClN3O5/c1-
    14-12-28(19(7-8-29)13-32-
    14)23(30)17-10-20-22(21(1
    1-17)31-3)33-24(27-20)26-
    15(2)16-5-4-6-18(25)9-16/
    h4-6,9-11,14-15,19,29H,7-
    8,12-13H2,1-3H3,(H,26,27)
    /t14-,15-,19-/m1/s1;
    DMTPPQGUBJBLMN-SPYBWZPUSA-N    		 COc1cc(cc2nc(N[CH](C)c3cccc(Cl)c3)oc12)C
    (=O)N4C[CH](C)OC[CH]4CCO; C[C@@H]1CN([C@
    @H](CO1)CCO)C(=O)c2cc3c(c(c2)OC)oc(n3)N[
    C@H](C)c4cccc(c4)Cl; COc1cc(cc2nc(N[C@H]
    (C)c3cccc(Cl)c3)oc12)C(=O)N4C[C@@H](C)OC
    [C@H]4CCO; CC1CN(C(CO1)CCO)C(=O)c2cc3c(c
    (c2)OC)oc(n3)NC(C)c4cccc(c4)Cl    		 [2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{R},5~{R})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
    33863
    QQX    		 1 C10 H12 N5 O5 P S InChI=1S/C10H12N5O5PS/c11
    -8-5-9(13-2-12-8)15(3-14-
    5)10-7-6(4(1-16)18-10)19-
    21(17,22)20-7/h2-4,6-7,10
    ,16H,1H2,(H,17,22)(H2,11,
    12,13)/t4-,6-,7-,10-,21+/
    m1/s1;
    OMSUUENXGWGOLC-LHKKBNDGSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH]4O[P](
    O)(=S)O[CH]34; S=P1(OC2C(OC(C2O1)CO)n3c4
    ncnc(N)c4nc3)O; c1nc(c2c(n1)n(cn2)[C@H]3
    [C@H]4[C@@H]([C@H](O3)CO)O[P@](=S)(O4)O)
    N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H
    ]4O[P@](O)(=S)O[C@@H]34; c1nc(c2c(n1)n(c
    n2)C3C4C(C(O3)CO)OP(=S)(O4)O)N    		 [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-oxidanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol;
    ADENOSINE-2',3'-CYCLOPHOSPHOROTHIOATE
    33864
    QQY    		 1 C10 H12 N5 O5 P S InChI=1S/C10H12N5O5PS/c11
    -8-5-9(13-2-12-8)15(3-14-
    5)10-7-6(4(1-16)18-10)19-
    21(17,22)20-7/h2-4,6-7,10
    ,16H,1H2,(H,17,22)(H2,11,
    12,13)/t4-,6-,7-,10-,21-/
    m1/s1;
    OMSUUENXGWGOLC-PUHOFUEYSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H]4O
    [P@](S)(=O)O[C@@H]34; Nc1ncnc2n(cnc12)[C
    H]3O[CH](CO)[CH]4O[P](S)(=O)O[CH]34; O=P
    1(S)OC2C(OC(C2O1)CO)n3c4ncnc(N)c4nc3; c1
    nc(c2c(n1)n(cn2)C3C4C(C(O3)CO)OP(=O)(O4)
    S)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H
    ]([C@H](O3)CO)O[P@](=O)(O4)S)N    		 [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-oxidanylidene-2-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
    33865
    QQZ    		 4 C7 H10 B N6 O7 P S InChI=1S/C7H10BN6O7PS/c15
    -8(21-22(16,17)18)4-10-23
    (19,20)5-1-2-6(9-3-5)7-11
    -13-14-12-7/h1-3,10,15H,4
    H2,(H2,16,17,18)(H,11,12,
    13,14);
    NHSMXLLDAOLTTP-UHFFFAOYSA-N    		 OB(CN[S](=O)(=O)c1ccc(nc1)c2[nH]nnn2)O[P
    ](O)(O)=O; B(CNS(=O)(=O)c1ccc(nc1)c2[nH]
    nnn2)(O)OP(=O)(O)O    		 phosphonooxy-[[[6-(1~{H}-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]sulfonylamino]methyl]borinic acid
    33866
    QR0    		 1 C20 H18 N4 O4 InChI=1S/C20H18N4O4/c25-1
    7-3-1-2-14-15(17)10-16(20
    (27)28)18(14)22-19(26)12-
    4-6-13(7-5-12)23-24-9-8-2
    1-11-24/h1-9,11,16,18,23,
    25H,10H2,(H,22,26)(H,27,2
    8)/t16-,18+/m0/s1;
    YYYJOMDAFKUPDC-FUHWJXTLSA-N    		 OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(
    Nn4ccnc4)cc3; OC(=O)[C@H]1Cc2c(O)cccc2[C
    @H]1NC(=O)c3ccc(Nn4ccnc4)cc3; c1cc2c(c(c
    1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(cc3)Nn4cc
    nc4)C(=O)O; O=C(O)C1Cc2c(cccc2O)C1NC(=O)
    c1ccc(Nn2ccnc2)cc1; c1cc2c(c(c1)O)CC(C2N
    C(=O)c3ccc(cc3)Nn4ccnc4)C(=O)O    		 (1S,2S)-4-hydroxy-1-{4-[(1H-imidazol-1-yl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid
    33867
    QR1    		 6 C11 H24 B N2 O5 InChI=1S/C11H22BN2O5/c13-
    11(10(15)16)4-7-5-14-6-8(
    7)9(11)2-1-3-12(17,18)19/
    h7-9,14,17-19H,1-6,13H2,(
    H,15,16)/q-1/p+2/t7-,8+,9
    -,11-/m0/s1;
    WOVPMRKEMBIWOY-DKIAZLNASA-P    		 O=C(O)C2(CC1C[NH2+]CC1C2CCC[B-](O)(O)O)[
    NH3+]; [B-](CCCC1C2C[NH2+]CC2CC1(C(=O)O)
    [NH3+])(O)(O)O; [B-](CCC[C@H]1[C@@H]2C[N
    H2+]C[C@@H]2C[C@]1(C(=O)O)[NH3+])(O)(O)O
    ; [NH3+][C]1(C[CH]2C[NH2+]C[CH]2[CH]1CCC
    [B-](O)(O)O)C(O)=O; [NH3+][C@]1(C[C@H]2C
    [NH2+]C[C@H]2[C@@H]1CCC[B-](O)(O)O)C(O)=
    O    		 {3-[(3aR,4S,5S,6aR)-5-azaniumyl-5-carboxyoctahydrocyclopenta[c]pyrrol-2-ium-4-yl]propyl}(trihydroxy)borate(1-)
    33868
    QR2
    CHEMBL4788846    		 1 C9 H4 Cl F3 N2 O2 InChI=1S/C9H4ClF3N2O2/c10
    -6-2-1-4(3-5(6)9(11,12)13
    )7-14-15-8(16)17-7/h1-3H,
    (H,15,16);
    SBBOPUCCCOEMDA-UHFFFAOYSA-N    		 c1cc(c(cc1C2=NNC(=O)O2)C(F)(F)F)Cl; FC(F
    )(F)c1cc(ccc1Cl)C2=NNC(=O)O2    		 5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{H}-1,3,4-oxadiazol-2-one
    33869
    QR3    		 10 C21 H24 N6 O3 InChI=1S/C21H24N6O3/c1-14
    -5-6-18(24-23-14)20-17(15
    (2)30-25-20)11-27-19(28)9
    -16(10-22-27)26-12-21(13-
    26)7-3-4-8-29-21/h5-6,9-1
    0H,3-4,7-8,11-13H2,1-2H3;
    QYKLVMLNXMQKCM-UHFFFAOYSA-N    		 Cc1onc(c1CN2N=CC(=CC2=O)N3CC4(CCCCO4)C3)
    c5ccc(C)nn5; Cc1ccc(nn1)c2c(c(on2)C)CN3C
    (=O)C=C(C=N3)N4CC5(C4)CCCCO5    		 2-[[5-methyl-3-(6-methylpyridazin-3-yl)-1,2-oxazol-4-yl]methyl]-5-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyridazin-3-one
    33870
    QR4    		 6 C11 H24 B N2 O5 InChI=1S/C11H22BN2O5/c13-
    11(10(15)16)7(2-1-4-12(17
    ,18)19)6-9-8(11)3-5-14-9/
    h7-9,14,17-19H,1-6,13H2,(
    H,15,16)/q-1/p+2/t7-,8+,9
    +,11+/m0/s1;
    ZNCURAYGFUECIT-YSSBGUOXSA-P    		 [NH3+][C@@]1([C@@H](CCC[B-](O)(O)O)C[C@H
    ]2[NH2+]CC[C@@H]12)C(O)=O; [B-](CCCC1CC2
    C(C1(C(=O)O)[NH3+])CC[NH2+]2)(O)(O)O; [B
    -](CCC[C@H]1C[C@@H]2[C@H]([C@]1(C(=O)O)[
    NH3+])CC[NH2+]2)(O)(O)O; [NH3+][C]1([CH]
    (CCC[B-](O)(O)O)C[CH]2[NH2+]CC[CH]12)C(O
    )=O; O=C(C1(C2C(CC1CCC[B-](O)(O)O)[NH2+]
    CC2)[NH3+])O    		 {3-[(3aR,4R,5S,6aR)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]pyrrol-1-ium-5-yl]propyl}(trihydroxy)borate(1-)
    33871
    QR5    		 1 C26 H25 Cl2 N5 O3 InChI=1S/C26H25Cl2N5O3/c1
    -26(17-6-9-20(27)21(28)12
    -17,24(35)30-22-14-29-13-
    16-4-2-3-5-19(16)22)31-23
    (34)15-32-10-11-33(25(32)
    36)18-7-8-18/h2-6,9,12-14
    ,18H,7-8,10-11,15H2,1H3,(
    H,30,35)(H,31,34)/t26-/m1
    /s1;
    CDPYVHPXDFRJSH-AREMUKBSSA-N    		 C[C@](NC(=O)CN1CCN(C2CC2)C1=O)(C(=O)Nc3c
    ncc4ccccc34)c5ccc(Cl)c(Cl)c5; Clc1ccc(cc
    1Cl)C(C)(NC(=O)CN1CCN(C2CC2)C1=O)C(=O)Nc
    1cncc2ccccc21; C[C@@](c1ccc(c(c1)Cl)Cl)(
    C(=O)Nc2cncc3c2cccc3)NC(=O)CN4CCN(C4=O)C
    5CC5; C[C](NC(=O)CN1CCN(C2CC2)C1=O)(C(=O
    )Nc3cncc4ccccc34)c5ccc(Cl)c(Cl)c5; CC(c1
    ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(
    =O)CN4CCN(C4=O)C5CC5    		 (2R)-2-[2-(3-cyclopropyl-2-oxoimidazolidin-1-yl)acetamido]-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)propanamide
    33872
    QR6    		 1 C21 H20 Cl N3 O5 InChI=1S/C21H20ClN3O5/c22
    -16-8-11(24-21(30)23-10-4
    -5-10)6-7-13(16)19(27)25-
    18-12-2-1-3-17(26)14(12)9
    -15(18)20(28)29/h1-3,6-8,
    10,15,18,26H,4-5,9H2,(H,2
    5,27)(H,28,29)(H2,23,24,3
    0)/t15-,18+/m0/s1;
    DCWUYIIPJAIWML-MAUKXSAKSA-N    		 c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc
    (cc3Cl)NC(=O)NC4CC4)C(=O)O; OC(=O)[CH]1C
    c2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)NC4CC4
    )cc3Cl; OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC
    (=O)c3ccc(NC(=O)NC4CC4)cc3Cl; c1cc2c(c(c
    1)O)CC(C2NC(=O)c3ccc(cc3Cl)NC(=O)NC4CC4)
    C(=O)O; O=C(NC1CC1)Nc1ccc(c(Cl)c1)C(=O)N
    C1c2cccc(O)c2CC1C(=O)O    		 (1S,2S)-1-[2-chloro-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    33873
    QR7    		 1 C24 H28 N8 O2 InChI=1S/C24H28N8O2/c1-16
    -17-13-30(2)9-11-34-10-8-
    25-23(33)20-15-31(3)21-5-
    4-18(12-19(20)21)27-24-26
    -7-6-22(28-24)32(14-17)29
    -16/h4-7,12,14-15H,8-11,1
    3H2,1-3H3,(H,25,33)(H,26,
    27,28);
    RKIOUVNEIPKSRD-UHFFFAOYSA-N    		 CN1CCOCCNC(=O)c2cn(C)c3ccc(Nc4nccc(n4)n5
    cc(C1)c(C)n5)cc23; Cc1c2cn(n1)-c3ccnc(n3
    )Nc4ccc5c(c4)c(cn5C)C(=O)NCCOCCN(C2)C    		 10,13,23-trimethyl-16-oxa-2,4,8,9,13,19,23,30-octazapentacyclo[19.5.2.1^{3,7}.1^{8,11}.0^{24,28}]triaconta-1(27),3,5,7(30),9,11(29),21,24(28),25-nonaen-20-one
    33874
    QR8    		 15 C20 H36 O6 InChI=1S/C20H36O6/c1-9-8-
    10(2)17(22)13(5)19(24)14(
    6)20(25)26-15(7)11(3)18(2
    3)12(4)16(9)21/h9-15,17-1
    9,22-24H,8H2,1-7H3/t9-,10
    -,11-,12-,13+,14+,15+,17-
    ,18-,19-/m0/s1;
    OLPAVFVRSHWADO-ODNSKKOKSA-N    		 C[CH]1C[CH](C)C(=O)[CH](C)[CH](O)[CH](C)
    [CH](C)OC(=O)[CH](C)[CH](O)[CH](C)[CH]1O
    ; CC1CC(C(=O)C(C(C(C(OC(=O)C(C(C(C1O)C)O
    )C)C)C)O)C)C; C[C@H]1C[C@H](C)C(=O)[C@H]
    (C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H
    ](C)[C@@H](O)[C@H](C)[C@H]1O; C[C@H]1C[C
    @@H](C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O
    )[C@@H]([C@H]([C@@H]([C@H]1O)C)O)C)C)C)O
    )C)C    		 (3~{R},4~{S},5~{R},6~{S},7~{S},9~{S},11~{R},12~{S},13~{R},14~{R})-3,5,7,9,11,13,14-heptamethyl-4,6,12-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione
    33875
    QR9    		 1 C28 H27 Cl N4 O4 InChI=1S/C28H27ClN4O4/c1-
    17(34)32-15-21-11-20(32)1
    6-33(21)26(35)12-28(8-9-3
    7-25-7-6-19(29)10-23(25)2
    8)27(36)31-24-14-30-13-18
    -4-2-3-5-22(18)24/h2-7,10
    ,13-14,20-21H,8-9,11-12,1
    5-16H2,1H3,(H,31,36)/t20-
    ,21-,28+/m1/s1;
    XZDUBNODKZYWIO-CJYOKPGZSA-N    		 CC(=O)N1CC2CC1CN2C(=O)CC1(CCOc2ccc(Cl)cc
    21)C(=O)Nc1cncc2ccccc21; CC(=O)N1CC2CC1C
    N2C(=O)CC3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc
    6c5cccc6; CC(=O)N1C[C@H]2C[C@@H]1CN2C(=O
    )C[C@]3(CCOc4ccc(Cl)cc34)C(=O)Nc5cncc6cc
    ccc56; CC(=O)N1C[C@H]2C[C@@H]1CN2C(=O)C[
    C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5ccc
    c6; CC(=O)N1C[CH]2C[CH]1CN2C(=O)C[C]3(CC
    Oc4ccc(Cl)cc34)C(=O)Nc5cncc6ccccc56    		 (4S)-4-{2-[(1R,4R)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33876
    QRA    		 6 C12 H24 B N2 O5 InChI=1S/C12H24BN2O5/c14-
    12(10(16)17)8-11(4-2-6-15
    -11)7-9(12)3-1-5-13(18,19
    )20/h9,15,18-20H,1-8,14H2
    ,(H,16,17)/q-1/t9-,11-,12
    -/m0/s1;
    VWVXVOZFOIRCBA-DLOVCJGASA-N    		 [B-](CCCC1CC2(CCCN2)CC1(C(=O)O)N)(O)(O)O
    ; N[C]1(C[C]2(CCCN2)C[CH]1CCC[B-](O)(O)O
    )C(O)=O; N1CCCC12CC(C(C(O)=O)(C2)N)CCC[B
    -](O)(O)O; [B-](CCC[C@H]1C[C@@]2(CCCN2)C
    [C@]1(C(=O)O)N)(O)(O)O; N[C@]1(C[C@]2(CC
    CN2)C[C@@H]1CCC[B-](O)(O)O)C(O)=O    		 3-[(5~{S},7~{S},8~{S})-8-azanyl-8-carboxy-1-azaspiro[4.4]nonan-7-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
    33877
    QRB
    CHEMBL4846435    		 1 C18 H19 N3 O3 InChI=1S/C18H19N3O3/c19-1
    7(22)15-7-8-16-14(10-15)2
    -1-9-21(16)11-12-3-5-13(6
    -4-12)18(23)20-24/h3-8,10
    ,24H,1-2,9,11H2,(H2,19,22
    )(H,20,23);
    ZRFMDXMQBRKKOA-UHFFFAOYSA-N    		 NC(=O)c1ccc2N(CCCc2c1)Cc3ccc(cc3)C(=O)NO
    ; c1cc(ccc1CN2CCCc3c2ccc(c3)C(=O)N)C(=O)
    NO    		 1-[[4-(oxidanylcarbamoyl)phenyl]methyl]-3,4-dihydro-2~{H}-quinoline-6-carboxamide
    33878
    QRC    		 2 C19 H19 N3 O5 InChI=1S/C19H19N3O5/c1-20
    -19(27)21-11-7-5-10(6-8-1
    1)17(24)22-16-12-3-2-4-15
    (23)13(12)9-14(16)18(25)2
    6/h2-8,14,16,23H,9H2,1H3,
    (H,22,24)(H,25,26)(H2,20,
    21,27)/t14-,16+/m0/s1;
    AIAOTJWQHRPTHB-GOEBONIOSA-N    		 CNC(=O)Nc1ccc(cc1)C(=O)N[C@@H]2c3cccc(c3
    C[C@@H]2C(=O)O)O; CNC(=O)Nc1ccc(cc1)C(=O
    )N[CH]2[CH](Cc3c(O)cccc23)C(O)=O; CNC(=O
    )Nc1ccc(cc1)C(=O)NC2c3cccc(c3CC2C(=O)O)O
    ; CNC(=O)Nc1ccc(cc1)C(=O)N[C@H]2[C@H](Cc
    3c(O)cccc23)C(O)=O; CNC(=O)Nc1ccc(cc1)C(
    =O)NC1c2cccc(O)c2CC1C(=O)O    		 (1S,2S)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid
    33879
    QRD    		 1 C19 H19 Cl F3 N5 O InChI=1S/C19H19ClF3N5O/c1
    -25-18-26-10-11-8-14(13-9
    -12(19(21,22)23)4-5-15(13
    )20)17(29)28(16(11)27-18)
    7-3-2-6-24/h4-5,8-10H,2-3
    ,6-7,24H2,1H3,(H,25,26,27
    );
    HWGFCLUXIWWFKE-UHFFFAOYSA-N    		 CNc1ncc2c(n1)N(C(=O)C(=C2)c3cc(ccc3Cl)C(
    F)(F)F)CCCCN; CNc1ncc2C=C(C(=O)N(CCCCN)c
    2n1)c3cc(ccc3Cl)C(F)(F)F    		 8-(4-azanylbutyl)-6-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
    33880
    QRE    		 2 C27 H26 N2 O7 S InChI=1S/C27H26N2O7S/c30-
    16-6-9-19-22(13-16)36-23-
    14-17(31)7-10-20(23)25(19
    )18-8-5-15(12-21(18)26(34
    )35)29-27(37)28-11-3-1-2-
    4-24(32)33/h5-10,12-14,25
    ,30-31H,1-4,11H2,(H,32,33
    )(H,34,35)(H2,28,29,37);
    RDYFZBSVNLLBMW-UHFFFAOYSA-N    		 OC(=O)CCCCCNC(=S)Nc1ccc([CH]2c3ccc(O)cc3
    Oc4cc(O)ccc24)c(c1)C(O)=O; c1cc(c(cc1NC(
    =S)NCCCCCC(=O)O)C(=O)O)C2c3ccc(cc3Oc4c2c
    cc(c4)O)O; OC(=O)CCCCCNC(=S)Nc1ccc([C@H]
    2c3ccc(O)cc3Oc4cc(O)ccc24)c(c1)C(O)=O    		 2-[3,6-bis(oxidanyl)-9~{H}-xanthen-9-yl]-5-[(6-oxidanyl-6-oxidanylidene-hexyl)carbamothioylamino]benzoic acid
    33881
    QRF    		 2 C26 H23 Cl N4 O3 InChI=1S/C26H23ClN4O3/c27
    -20-12-18(14-25(32)29-23-
    17-28-16-19-4-1-2-5-22(19
    )23)13-21(15-20)30-7-9-31
    (10-8-30)26(33)24-6-3-11-
    34-24/h1-6,11-13,15-17H,7
    -10,14H2,(H,29,32);
    KIVBNAMDYXZGMT-UHFFFAOYSA-N    		 Clc1cc(CC(=O)Nc2cncc3ccccc23)cc(c1)N4CCN
    (CC4)C(=O)c5occc5; c1ccc2c(c1)cncc2NC(=O
    )Cc3cc(cc(c3)Cl)N4CCN(CC4)C(=O)c5ccco5;
    O=C(N1CCN(CC1)c1cc(CC(=O)Nc2cncc3ccccc32
    )cc(Cl)c1)c1ccco1    		 2-{3-chloro-5-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl}-N-(isoquinolin-4-yl)acetamide
    33882
    QRG
    CHEMBL1927823
    ZINC000073199480    		 1 C11 H18 N2 O6 S InChI=1S/C11H18N2O6S/c1-6
    (14)12-8(5-9(15)16)10(17)
    13-7(11(18)19)3-4-20-2/h7
    -8H,3-5H2,1-2H3,(H,12,14)
    (H,13,17)(H,15,16)(H,18,1
    9)/t7-,8-/m0/s1;
    FGMUBJQYXOPMHD-YUMQZZPRSA-N    		 CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(
    O)=O; CSCC[CH](NC(=O)[CH](CC(O)=O)NC(C)=
    O)C(O)=O; O=C(NC(C(=O)O)CCSC)C(NC(=O)C)C
    C(=O)O; CC(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(
    =O)O; CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]
    (CCSC)C(=O)O    		 N-acetyl-L-alpha-aspartyl-L-methionine
    33883
    QRH    		 2 C36 H38 N O3 P InChI=1S/C36H38NO3P/c38-3
    6(23-13-12-16-30-24-25-34
    -35(28-30)40-29-39-34)37-
    26-14-1-2-15-27-41(31-17-
    6-3-7-18-31,32-19-8-4-9-2
    0-32)33-21-10-5-11-22-33/
    h3-13,16-25,28,41H,1-2,14
    -15,26-27,29H2,(H,37,38)/
    b16-12+,23-13+;
    XYBUESNIYRZZQB-XSDFDVSCSA-N    		 c1ccc(cc1)P(CCCCCCNC(=O)/C=C/C=C/c2ccc3c
    (c2)OCO3)(c4ccccc4)c5ccccc5; c1ccc(cc1)P
    (CCCCCCNC(=O)C=CC=Cc2ccc3c(c2)OCO3)(c4cc
    ccc4)c5ccccc5; O=C(NCCCCCC[PH](c1ccccc1)
    (c2ccccc2)c3ccccc3)C=CC=Cc4ccc5OCOc5c4;
    O=C(NCCCCCC[PH](c1ccccc1)(c2ccccc2)c3ccc
    cc3)/C=C/C=C/c4ccc5OCOc5c4    		 (2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-~{N}-[6-(triphenyl-$l^{5}-phosphanyl)hexyl]penta-2,4-dienamide
    33884
    QRI    		 1 C19 H19 N3 O5 InChI=1S/C19H19N3O5/c1-20
    -19(27)21-11-7-5-10(6-8-1
    1)17(24)22-16-12-3-2-4-15
    (23)13(12)9-14(16)18(25)2
    6/h2-8,14,16,23H,9H2,1H3,
    (H,22,24)(H,25,26)(H2,20,
    21,27)/t14-,16+/m1/s1;
    AIAOTJWQHRPTHB-ZBFHGGJFSA-N    		 CNC(=O)Nc1ccc(cc1)C(=O)N[CH]2[CH](Cc3c(O
    )cccc23)C(O)=O; CNC(=O)Nc1ccc(cc1)C(=O)N
    C2c3cccc(c3CC2C(=O)O)O; CNC(=O)Nc1ccc(cc
    1)C(=O)N[C@H]2c3cccc(c3C[C@H]2C(=O)O)O;
    CNC(=O)Nc1ccc(cc1)C(=O)N[C@@H]2[C@@H](Cc
    3c(O)cccc23)C(O)=O; CNC(=O)Nc1ccc(cc1)C(
    =O)NC1c2cccc(O)c2CC1C(=O)O    		 (1R,2R)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid
    33885
    QRJ    		 6 C12 H26 B N2 O5 InChI=1S/C12H24BN2O5/c14-
    12(10(16)17)7-11(3-5-15-8
    -11)6-9(12)2-1-4-13(18,19
    )20/h9,15,18-20H,1-8,14H2
    ,(H,16,17)/q-1/p+2/t9-,11
    -,12-/m0/s1;
    IOCRPFIKFQALKS-DLOVCJGASA-P    		 OC(C2(CC1(C[NH2+]CC1)CC2CCC[B-](O)(O)O)[
    NH3+])=O; [NH3+][C]1(C[C]2(CC[NH2+]C2)C[
    CH]1CCC[B-](O)(O)O)C(O)=O; [NH3+][C@]1(C
    [C@]2(CC[NH2+]C2)C[C@@H]1CCC[B-](O)(O)O)
    C(O)=O; [B-](CCCC1CC2(CC[NH2+]C2)CC1(C(=
    O)O)[NH3+])(O)(O)O; [B-](CCC[C@H]1C[C@@]
    2(CC[NH2+]C2)C[C@]1(C(=O)O)[NH3+])(O)(O)
    O    		 {3-[(5R,7S,8S)-8-azaniumyl-8-carboxy-2-azaspiro[4.4]nonan-2-ium-7-yl]propyl}(trihydroxy)borate(1-)
    33886
    QRL
    ZINC000001841229    		 1 C7 H14 O S InChI=1S/C7H14OS/c1-3-4-5
    -6-7(8)9-2/h3-6H2,1-2H3;
    AKGAHYLJHAOPKQ-UHFFFAOYSA-N    		 CCCCCC(=O)SC S-methyl hexanethioate
    33887
    QRM    		 3 C7 H9 N O2 InChI=1S/C7H9NO2/c8-6-3-1
    -2-5(4-6)7(9)10/h3-4H,1-2
    ,8H2,(H,9,10);
    CMKSBGMWHUXBKM-UHFFFAOYSA-N    		 C1CC(=CC(=C1)N)C(=O)O; C(=O)(O)C=1CCC=C(
    C=1)N; NC1=CCCC(=C1)C(O)=O    		 3-aminocyclohexa-1,3-diene-1-carboxylic acid
    33888
    QRN    		 2 C16 H15 N O2 S InChI=1S/C16H15NO2S/c1-19
    -14-8-6-11(10-13(14)18)7-
    9-16-17-12-4-2-3-5-15(12)
    20-16/h2-6,8,10,18H,7,9H2
    ,1H3;
    QNHPMOUOOZOFMX-UHFFFAOYSA-N    		 COc1ccc(CCc2sc3ccccc3n2)cc1O; COc1ccc(cc
    1O)CCc2nc3ccccc3s2    		 5-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-phenol
    33889
    QRO
    CHEMBL3991402
    ZINC000095920675    		 2 C13 H10 F2 N2 O4 InChI=1S/C13H10F2N2O4/c14
    -8-4-2-6(5-9(8)15)1-3-7-1
    0(12(19)20)16-13(21)17-11
    (7)18/h2,4-5H,1,3H2,(H,19
    ,20)(H2,16,17,18,21);
    KTXYBNZQKHWXBC-UHFFFAOYSA-N    		 OC(=O)C1=C(CCc2ccc(F)c(F)c2)C(=O)NC(=O)N
    1; c1cc(c(cc1CCC2=C(NC(=O)NC2=O)C(=O)O)F
    )F; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(F)c
    (F)c2    		 5-[2-(3,4-difluorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    33890
    QRP
    CHEMBL563557
    ZINC000001582158    		 43 C16 H17 N3 O2 InChI=1S/C16H17N3O2/c20-1
    5-14-6-3-7-19(14)16(21)13
    (18-15)8-10-9-17-12-5-2-1
    -4-11(10)12/h1-2,4-5,9,13
    -14,17H,3,6-8H2,(H,18,20)
    /t13-,14-/m0/s1;
    RYFZBPVMVYTEKZ-KBPBESRZSA-N    		 c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)N4CCC[C@
    H]4C(=O)N3; O=C1N4C(C(=O)NC1Cc3c2ccccc2n
    c3)CCC4; c1ccc2c(c1)c(c[nH]2)CC3C(=O)N4C
    CCC4C(=O)N3; O=C1N[C@@H](Cc2c[nH]c3ccccc
    23)C(=O)N4CCC[C@@H]14; O=C1N[CH](Cc2c[nH
    ]c3ccccc23)C(=O)N4CCC[CH]14    		 (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;
    Brevianamide F;
    cyclo-L-Trp-L-Pro
    33891
    QRQ    		 1 C18 H19 N O3 S InChI=1S/C18H19NO3S/c1-20
    -14-10-12(11-15(21-2)18(1
    4)22-3)8-9-17-19-13-6-4-5
    -7-16(13)23-17/h4-7,10-11
    H,8-9H2,1-3H3;
    FTRLQDNXNMGZPN-UHFFFAOYSA-N    		 COc1cc(cc(c1OC)OC)CCc2nc3ccccc3s2; COc1c
    c(CCc2sc3ccccc3n2)cc(OC)c1OC    		 2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole
    33892
    QRR    		 1 C18 H20 Cl N5 O InChI=1S/C18H20ClN5O/c1-2
    1-18-22-11-12-10-14(13-6-
    2-3-7-15(13)19)17(25)24(1
    6(12)23-18)9-5-4-8-20/h2-
    3,6-7,10-11H,4-5,8-9,20H2
    ,1H3,(H,21,22,23);
    DVQJNPZTPKFTFL-UHFFFAOYSA-N    		 CNc1ncc2c(n1)N(C(=O)C(=C2)c3ccccc3Cl)CCC
    CN; CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3cccc
    c3Cl    		 8-(4-azanylbutyl)-6-(2-chlorophenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
    33893
    QRS    		 1 C24 H24 Cl2 N4 O2 InChI=1S/C24H24Cl2N4O2/c1
    -24(17-7-8-19(25)20(26)11
    -17,29-22(31)16-9-10-30(2
    )14-16)23(32)28-21-13-27-
    12-15-5-3-4-6-18(15)21/h3
    -8,11-13,16H,9-10,14H2,1-
    2H3,(H,28,32)(H,29,31)/t1
    6-,24+/m0/s1;
    CDOWQSLSBXGJJG-UPCLLVRISA-N    		 C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2
    cccc3)NC(=O)[C@H]4CCN(C4)C; O=C(NC(C)(c1
    ccc(Cl)c(Cl)c1)C(=O)Nc1cncc2ccccc21)C1CC
    N(C)C1; CN1CC[CH](C1)C(=O)N[C](C)(C(=O)N
    c2cncc3ccccc23)c4ccc(Cl)c(Cl)c4; CN1CC[C
    @@H](C1)C(=O)N[C@@](C)(C(=O)Nc2cncc3cccc
    c23)c4ccc(Cl)c(Cl)c4; CC(c1ccc(c(c1)Cl)C
    l)(C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCN(C4)C    		 (3S)-N-{(2R)-2-(3,4-dichlorophenyl)-1-[(isoquinolin-4-yl)amino]-1-oxopropan-2-yl}-1-methylpyrrolidine-3-carboxamide
    33894
    QRT    		 1 C10 H14 N3 O10 P InChI=1S/C10H14N3O10P/c11
    -8(17)3-1-5(14)12-10(18)1
    3(3)9-7(16)6(15)4(23-9)2-
    22-24(19,20)21/h1,4,6-7,9
    ,15-16H,2H2,(H2,11,17)(H,
    12,14,18)(H2,19,20,21)/t4
    -,6-,7-,9-/m1/s1;
    NQGAULDDRYFBMS-FJGDRVTGSA-N    		 C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C
    @H](O2)COP(=O)(O)O)O)O)C(=O)N; C1=C(N(C(
    =O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O
    )N; NC(=O)C1=CC(=O)NC(=O)N1[CH]2O[CH](CO
    [P](O)(O)=O)[CH](O)[CH]2O; NC(=O)C1=CC(=
    O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C
    @@H](O)[C@H]2O    		 [(2~{R},3~{S},4~{R},5~{R})-5-[6-aminocarbonyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
    33895
    QRU    		 2 C21 H21 N3 O5 InChI=1S/C21H21N3O5/c25-1
    7-3-1-2-14-15(17)10-16(20
    (27)28)18(14)24-19(26)11-
    4-6-12(7-5-11)22-21(29)23
    -13-8-9-13/h1-7,13,16,18,
    25H,8-10H2,(H,24,26)(H,27
    ,28)(H2,22,23,29)/t16-,18
    +/m1/s1;
    HULQKGAWTDMSSA-AEFFLSMTSA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)NC(=O
    )NC4CC4)C(=O)O; OC(=O)[CH]1Cc2c(O)cccc2[
    CH]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3; OC(=O)
    [C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NC
    (=O)NC4CC4)cc3; O=C(NC1CC1)Nc1ccc(cc1)C(
    =O)NC1c2cccc(O)c2CC1C(=O)O; c1cc2c(c(c1)
    O)C[C@H]([C@H]2NC(=O)c3ccc(cc3)NC(=O)NC4
    CC4)C(=O)O    		 (1R,2R)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    33896
    QRV    		 0 C20 H27 F N6 O8 P InChI=1S/C20H26FN6O8P/c21
    -14-16(29)13(10-34-36(31,
    32)33)35-19(14)27-11-26(1
    5-17(27)23-20(22)24-18(15
    )30)7-6-25(8-9-28)12-4-2-
    1-3-5-12/h1-5,11,13-14,16
    ,19,28-29H,6-10H2,(H4-,22
    ,23,24,30,31,32,33)/p+1/t
    13-,14+,16-,19-/m1/s1;
    CYGUEJJPPJBMNJ-QHHYFVSCSA-O    		 c1ccc(cc1)N(CC[n+]2cn(c3c2C(=O)NC(=N3)N)
    C4C(C(C(O4)COP(=O)(O)O)O)F)CCO; c1ccc(cc
    1)N(CC[n+]2cn(c3c2C(=O)NC(=N3)N)[C@H]4[C
    @H]([C@@H]([C@H](O4)COP(=O)(O)O)O)F)CCO;
    c3n(C1C(C(C(COP(O)(O)=O)O1)O)F)c2c(C(NC
    (N)=N2)=O)[n+]3CCN(c4ccccc4)CCO; NC1=Nc2
    n(c[n+](CCN(CCO)c3ccccc3)c2C(=O)N1)[C@@H
    ]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]4F
    ; NC1=Nc2n(c[n+](CCN(CCO)c3ccccc3)c2C(=O
    )N1)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]
    4F    		 2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-7-{2-[(2-hydroxyethyl)(phenyl)amino]ethyl}-6-oxo-6,9-dihydro-1H-purin-7-ium
    33897
    QRW
    CHEMBL1738877
    ZINC000038226912    		 2 C24 H21 F3 N6 O InChI=1S/C24H21F3N6O/c1-3
    3-21(31-32-22(33)16-9-11-
    28-12-10-16)15-29-19-7-4-
    6-17(13-19)23(34)30-14-18
    -5-2-3-8-20(18)24(25,26)2
    7/h2-13,29H,14-15H2,1H3,(
    H,30,34);
    WFOVEDJTASPCIR-UHFFFAOYSA-N    		 FC(F)(F)c1ccccc1CNC(=O)c4cc(NCc3nnc(c2cc
    ncc2)n3C)ccc4; Cn1c(nnc1c2ccncc2)CNc3ccc
    c(c3)C(=O)NCc4ccccc4C(F)(F)F; Cn1c(CNc2c
    ccc(c2)C(=O)NCc3ccccc3C(F)(F)F)nnc1c4ccn
    cc4    		 3-({[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)-N-[2-(trifluoromethyl)benzyl]benzamide
    33898
    QRX
    CHEMBL1738878
    ZINC000013984048    		 1 C24 H23 F2 N7 O InChI=1S/C24H23F2N7O/c1-2
    -11-33-22(31-32-23(33)21-
    9-10-27-15-30-21)14-28-17
    -6-3-5-16(12-17)24(34)29-
    13-18-19(25)7-4-8-20(18)2
    6/h3-10,12,15,28H,2,11,13
    -14H2,1H3,(H,29,34);
    VWBSMGFTNCQOMB-UHFFFAOYSA-N    		 Fc1cccc(F)c1CNC(=O)c2cc(ccc2)NCc4nnc(c3n
    cncc3)n4CCC; CCCn1c(nnc1c2ccncn2)CNc3ccc
    c(c3)C(=O)NCc4c(cccc4F)F; CCCn1c(CNc2ccc
    c(c2)C(=O)NCc3c(F)cccc3F)nnc1c4ccncn4    		 N-(2,6-difluorobenzyl)-3-({[4-propyl-5-(pyrimidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide
    33899
    QRY
    ZINC000022089605    		 1 C24 H23 N3 O3 S InChI=1S/C24H23N3O3S/c25-
    31(29,30)19-12-10-17(11-1
    3-19)14-15-26-23(18-6-2-1
    -3-7-18)24(28)21-16-27-22
    -9-5-4-8-20(21)22/h1-13,1
    6,23,26-27H,14-15H2,(H2,2
    5,29,30)/t23-/m1/s1;
    GLJNFDHGTNKTJR-HSZRJFAPSA-N    		 c1ccc(cc1)C(C(=O)c2c[nH]c3c2cccc3)NCCc4c
    cc(cc4)S(=O)(=O)N; N[S](=O)(=O)c1ccc(CCN
    [CH](C(=O)c2c[nH]c3ccccc23)c4ccccc4)cc1;
    c1(ccc(S(N)(=O)=O)cc1)CCNC(c2ccccc2)C(c
    4cnc3ccccc34)=O; c1ccc(cc1)[C@H](C(=O)c2
    c[nH]c3c2cccc3)NCCc4ccc(cc4)S(=O)(=O)N;
    N[S](=O)(=O)c1ccc(CCN[C@@H](C(=O)c2c[nH]
    c3ccccc23)c4ccccc4)cc1    		 4-(2-{[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]amino}ethyl)benzene-1-sulfonamide
    33900
    QRZ    		 1 C10 H14 N3 O9 P S InChI=1S/C10H14N3O9PS/c11
    -8(24)3-1-5(14)12-10(17)1
    3(3)9-7(16)6(15)4(22-9)2-
    21-23(18,19)20/h1,4,6-7,9
    ,15-16H,2H2,(H2,11,24)(H,
    12,14,17)(H2,18,19,20)/t4
    -,6-,7-,9-/m1/s1;
    FOTDNYQDMJFRSX-FJGDRVTGSA-N    		 C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O
    )O)O)C(=S)N; NC(=S)C1=CC(=O)NC(=O)N1[CH]
    2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O; NC(=
    S)C1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O
    )(O)=O)[C@@H](O)[C@H]2O; C1=C(N(C(=O)NC1
    =O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(
    O)O)O)O)C(=S)N    		 [(2~{R},3~{S},4~{R},5~{R})-5-[6-carbamothioyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
    33901
    QS0
    CHEMBL3421968
    ZINC000096170450    		 5 C24 H27 N7 O InChI=1S/C24H27N7O/c1-29-
    10-12-31(13-11-29)17-4-5-
    21(23(14-17)32-3)28-24-26
    -9-7-20(27-24)19-16-30(2)
    22-15-25-8-6-18(19)22/h4-
    9,14-16H,10-13H2,1-3H3,(H
    ,26,27,28);
    ZYVXTMKTGDARKR-UHFFFAOYSA-N    		 Cn1cc(c2c1cncc2)c3ccnc(n3)Nc4ccc(cc4OC)N
    5CCN(CC5)C; COc1cc(ccc1Nc2nccc(n2)c3cn(C
    )c4cnccc34)N5CCN(C)CC5    		 N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;
    N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
    33902
    QS1
    CHEMBL4641354    		 1 C27 H26 N6 O InChI=1S/C27H26N6O/c1-19(
    21-10-8-20(14-28)9-11-21)
    15-30-26(22-6-4-3-5-7-22)
    27(34)32-25-13-12-23(16-2
    9-25)24-17-31-33(2)18-24/
    h3-13,16-19,26,30H,15H2,1
    -2H3,(H,29,32,34)/t19-,26
    -/m1/s1;
    SEDFZSHSBUXKAC-NIYFSFCBSA-N    		 CC(CNC(c1ccccc1)C(=O)Nc2ccc(cn2)c3cnn(c3
    )C)c4ccc(cc4)C#N; c1cc(C#N)ccc1C(CNC(c2c
    cccc2)C(Nc3ccc(cn3)c4cn(nc4)C)=O)C; C[CH
    ](CN[CH](C(=O)Nc1ccc(cn1)c2cnn(C)c2)c3cc
    ccc3)c4ccc(cc4)C#N; C[C@H](CN[C@@H](C(=O
    )Nc1ccc(cn1)c2cnn(C)c2)c3ccccc3)c4ccc(cc
    4)C#N; C[C@H](CN[C@H](c1ccccc1)C(=O)Nc2c
    cc(cn2)c3cnn(c3)C)c4ccc(cc4)C#N    		 (2R)-2-{[(2S)-2-(4-cyanophenyl)propyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide
    33903
    QS2    		 14 C41 H54 O2 InChI=1S/C41H54O2/c1-31(1
    9-14-21-33(3)23-16-24-36(
    6)40(42)29-30-41(9,10)43-
    11)17-12-13-18-32(2)20-15
    -22-34(4)25-27-39-28-26-3
    5(5)37(7)38(39)8/h12-28H,
    29-30H2,1-11H3/b13-12+,19
    -14+,20-15+,23-16+,27-25+
    ,31-17+,32-18+,33-21+,34-
    22-,36-24+;
    FSQZIFSGNDUYRQ-KKGQYTAFSA-N    		 COC(C)(C)CCC(=O)C(/C)=C/C=C/C(C)=C/C=C/C
    (C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\c1ccc(C)
    c(C)c1C; Cc1ccc(c(c1C)C)C=CC(=CC=CC(=CC=
    CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)CCC(C)(C)O
    C)C)C; Cc1ccc(c(c1C)C)/C=C/C(=C\C=C\C(=C
    \C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C(=
    O)CCC(C)(C)OC)\C)/C; COC(C)(C)CCC(=O)C(C
    )=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C
    =Cc1ccc(C)c(C)c1C    		 9-cis-okenone
    33904
    QS3    		 1 C21 H16 Cl N3 O3 InChI=1S/C21H16ClN3O3/c1-
    24-20(27)25(17-12-23-11-1
    3-4-2-3-5-15(13)17)19(26)
    21(24)8-9-28-18-7-6-14(22
    )10-16(18)21/h2-7,10-12H,
    8-9H2,1H3/t21-/m0/s1;
    JBTXEVNTEFVYSG-NRFANRHFSA-N    		 CN1C(=O)N(C(=O)[C@@]12CCOc3ccc(Cl)cc23)c
    4cncc5ccccc45; CN1C(=O)N(C(=O)[C@@]12CCO
    c3c2cc(cc3)Cl)c4cncc5c4cccc5; CN1C(=O)N(
    C(=O)[C]12CCOc3ccc(Cl)cc23)c4cncc5ccccc4
    5; Clc1ccc2OCCC3(C(=O)N(C(=O)N3C)c3cncc4
    ccccc43)c2c1; CN1C(=O)N(C(=O)C12CCOc3c2c
    c(cc3)Cl)c4cncc5c4cccc5    		 (1'M,4S)-6-chloro-1'-(isoquinolin-4-yl)-3'-methyl-2,3-dihydrospiro[[1]benzopyran-4,4'-imidazolidine]-2',5'-dione
    33905
    QS4
    ZINC000000507896    		 1 C17 H22 N2 O InChI=1S/C17H22N2O/c1-12-
    7-5-6-10-19(12)11-16(20)1
    7-13(2)18-15-9-4-3-8-14(1
    5)17/h3-4,8-9,12,18H,5-7,
    10-11H2,1-2H3/t12-/m1/s1;
    VMIOFZFIOOEUFH-GFCCVEGCSA-N    		 Cc1c(c2ccccc2[nH]1)C(=O)CN3CCCC[C@H]3C;
    C1CC(N(CC1)CC(c2c(C)nc3ccccc23)=O)C; C[C
    @@H]1CCCCN1CC(=O)c2c(C)[nH]c3ccccc23; Cc
    1c(c2ccccc2[nH]1)C(=O)CN3CCCCC3C; C[CH]1
    CCCCN1CC(=O)c2c(C)[nH]c3ccccc23    		 1-(2-methyl-1H-indol-3-yl)-2-[(2R)-2-methylpiperidin-1-yl]ethan-1-one
    33906
    QS5
    CHEMBL3752054
    ZINC000144218975    		 1 C26 H28 N2 O5 InChI=1S/C26H28N2O5/c1-18
    -3-12-23(33-18)25(30)28-2
    1-8-4-19(5-9-21)24(29)27-
    17-26(13-15-32-16-14-26)2
    0-6-10-22(31-2)11-7-20/h3
    -12H,13-17H2,1-2H3,(H,27,
    29)(H,28,30);
    UKLWMTAVXDIMIA-UHFFFAOYSA-N    		 COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O
    )c4oc(C)cc4)cc3; Cc1ccc(o1)C(=O)Nc2ccc(c
    c2)C(=O)NCC3(CCOCC3)c4ccc(cc4)OC    		 N-(4-(((4-(4-methoxyphenyl)oxan-4- yl)methyl)carbamoyl)phenyl)-5-methylfuran-2-carboxamide
    33907
    QS6    		 1 C11 H14 N4 O InChI=1S/C11H14N4O/c16-8-
    2-1-7(5-8)15-11-9-3-4-12-
    10(9)13-6-14-11/h3-4,6-8,
    16H,1-2,5H2,(H2,12,13,14,
    15)/t7-,8+/m0/s1;
    AVBQUGKPWKWVAT-JGVFFNPUSA-N    		 OC1CCC(C1)Nc1ncnc2[NH]ccc21; c1c[nH]c2c1
    c(ncn2)N[C@H]3CC[C@H](C3)O; O[CH]1CC[CH]
    (C1)Nc2ncnc3[nH]ccc23; O[C@@H]1CC[C@@H](
    C1)Nc2ncnc3[nH]ccc23; c1c[nH]c2c1c(ncn2)
    NC3CCC(C3)O    		 (1R,3S)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentan-1-ol
    33908
    QS7
    CHEMBL4761518    		 1 C23 H23 Cl2 N5 O5 InChI=1S/C23H23Cl2N5O5/c1
    -5-17(31)27-13-9-35-10-14
    (13)28-23-26-8-11-6-12(22
    (32)30(2)21(11)29-23)18-1
    9(24)15(33-3)7-16(34-4)20
    (18)25/h5-8,13-14H,1,9-10
    H2,2-4H3,(H,27,31)(H,26,2
    8,29)/t13-,14+/m0/s1;
    ZIJVLVUPDVUSMA-UONOGXRCSA-N    		 c13nc(ncc1C=C(c2c(c(OC)cc(c2Cl)OC)Cl)C(N
    3C)=O)NC4C(COC4)NC(=O)[C@H]=C; CN1c2c(cn
    c(n2)N[C@@H]3COC[C@@H]3NC(=O)C=C)C=C(C1=
    O)c4c(c(cc(c4Cl)OC)OC)Cl; COc1cc(OC)c(Cl
    )c(c1Cl)C2=Cc3cnc(N[CH]4COC[CH]4NC(=O)C=
    C)nc3N(C)C2=O; CN1c2c(cnc(n2)NC3COCC3NC(
    =O)C=C)C=C(C1=O)c4c(c(cc(c4Cl)OC)OC)Cl;
    COc1cc(OC)c(Cl)c(c1Cl)C2=Cc3cnc(N[C@@H]4
    COC[C@@H]4NC(=O)C=C)nc3N(C)C2=O    		 N-[(3R,4S)-4-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}oxolan-3-yl]prop-2-enamide
    33909
    QS8    		 2 C6 H11 F N2 O5 S InChI=1S/C6H11FN2O5S/c7-6
    -2-1-5(3-9(6)4-10)8-14-15
    (11,12)13/h4-6,8H,1-3H2,(
    H,11,12,13)/t5-,6+/m1/s1;
    NHFNUMMVPZGHRV-RITPCOANSA-N    		 C1CC(N(CC1NOS(=O)(=O)O)C=O)F; O[S](=O)(=
    O)ON[C@@H]1CC[C@@H](F)N(C1)C=O; O[S](=O)
    (=O)ON[CH]1CC[CH](F)N(C1)C=O; C1C[C@H](N
    (C[C@@H]1NOS(=O)(=O)O)C=O)F    		 [[(3~{R},6~{R})-6-fluoranyl-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
    33910
    QSA    		 0 C21 H20 N3 O S InChI=1S/C21H19N3OS/c1-22
    -20(25)14-24-18-9-5-6-10-
    19(18)26-21(24)13-15-11-1
    2-23(2)17-8-4-3-7-16(15)1
    7/h3-13H,14H2,1-2H3/p+1;
    TZTFXKRTFIOKBN-UHFFFAOYSA-O    		 CNC(=O)C[n+]1c2ccccc2sc1C=C3C=CN(c4c3ccc
    c4)C; CNC(=O)C[n+]1c2ccccc2sc1/C=C/3\C=C
    N(c4c3cccc4)C; CNC(=O)C[n+]1c(sc2ccccc12
    )C=C3C=CN(C)c4ccccc34; CNC(=O)C[n+]1c(sc
    2ccccc12)\C=C3/C=CN(C)c4ccccc34; C\1=CN(
    C)c4ccccc4C/1=C\c2[n+](CC(NC)=O)c3c(s2)c
    ccc3    		 ~{N}-methyl-2-[2-[(~{E})-(1-methylquinolin-4-ylidene)methyl]-1,3-benzothiazol-3-yl]ethanamide
    33911
    QSB
    ZINC000002566180    		 6 C7 H5 Br O3 InChI=1S/C7H5BrO3/c8-5-3-
    4(7(10)11)1-2-6(5)9/h1-3,
    9H,(H,10,11);
    XMEQDAIDOBVHEK-UHFFFAOYSA-N    		 OC(=O)c1ccc(O)c(Br)c1; c1cc(c(cc1C(=O)O)
    Br)O    		 3 bromo 4 hydroxybenzoic acid;
    3-bromanyl-4-oxidanyl-benzoic acid
    33912
    QSC
    CHEMBL19969
    ZINC000006037146    		 4 C8 H11 N InChI=1S/C8H11N/c1-7(9)8-
    5-3-2-4-6-8/h2-7H,9H2,1H3
    /t7-/m1/s1;
    RQEUFEKYXDPUSK-SSDOTTSWSA-N    		 C[C@H](c1ccccc1)N; C[CH](N)c1ccccc1; C[C
    @@H](N)c1ccccc1; NC(c1ccccc1)C; CC(c1ccc
    cc1)N    		 (1R)-1-phenylethanamine
    33913
    QSD
    CHEMBL4636118    		 1 C26 H24 N6 O InChI=1S/C26H24N6O/c1-32-
    18-23(17-30-32)22-11-12-2
    4(29-16-22)31-26(33)25(21
    -5-3-2-4-6-21)28-14-13-19
    -7-9-20(15-27)10-8-19/h2-
    12,16-18,25,28H,13-14H2,1
    H3,(H,29,31,33)/t25-/m1/s
    1;
    ZJGMOHOOSGHFMJ-RUZDIDTESA-N    		 Cn1cc(cn1)c2ccc(nc2)NC(=O)C(c3ccccc3)NCC
    c4ccc(cc4)C#N; Cn1cc(cn1)c2ccc(nc2)NC(=O
    )[C@@H](c3ccccc3)NCCc4ccc(cc4)C#N; Cn1cc
    (cn1)c2ccc(NC(=O)[C@H](NCCc3ccc(cc3)C#N)
    c4ccccc4)nc2; Cn1cc(cn1)c2ccc(NC(=O)[CH]
    (NCCc3ccc(cc3)C#N)c4ccccc4)nc2; Cn1ncc(c
    1)c2cnc(cc2)NC(=O)C(c3ccccc3)NCCc4ccc(C#
    N)cc4    		 (2R)-2-{[2-(4-cyanophenyl)ethyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide
    33914
    QSE
    ZINC000056874224    		 28 C41 H54 O2 InChI=1S/C41H54O2/c1-31(1
    9-14-21-33(3)23-16-24-36(
    6)40(42)29-30-41(9,10)43-
    11)17-12-13-18-32(2)20-15
    -22-34(4)25-27-39-28-26-3
    5(5)37(7)38(39)8/h12-28H,
    29-30H2,1-11H3/b13-12+,19
    -14+,20-15+,23-16+,27-25+
    ,31-17+,32-18+,33-21+,34-
    22+,36-24+;
    FSQZIFSGNDUYRQ-TYKRLFMMSA-N    		 Cc1ccc(c(c1C)C)C=CC(=CC=CC(=CC=CC=C(C)C=
    CC=C(C)C=CC=C(C)C(=O)CCC(C)(C)OC)C)C; CO
    C(C)(C)CCC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C
    )=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c1ccc(C)c(
    C)c1C; COC(C)(C)CCC(=O)C(C)=CC=CC(C)=CC=
    CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc1ccc(C)c(C)
    c1C; Cc1ccc(c(c1C)C)/C=C/C(=C/C=C/C(=C/C
    =C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)
    CCC(C)(C)OC)/C)/C    		 all-trans okenone
    33915
    QSF    		 1 C19 H14 Cl N3 O2 InChI=1S/C19H14ClN3O2/c1-
    19(14-8-12(20)6-7-15(14)2
    2-17(19)24)18(25)23-16-10
    -21-9-11-4-2-3-5-13(11)16
    /h2-10H,1H3,(H,22,24)(H,2
    3,25)/t19-/m0/s1;
    FZPBWXZGXXKTLK-IBGZPJMESA-N    		 C[C@]1(C(=O)Nc2ccc(Cl)cc12)C(=O)Nc3cncc4
    ccccc34; Clc1cc2c(cc1)NC(=O)C2(C)C(=O)Nc
    1cncc2ccccc21; CC1(c2cc(ccc2NC1=O)Cl)C(=
    O)Nc3cncc4c3cccc4; C[C@@]1(c2cc(ccc2NC1=
    O)Cl)C(=O)Nc3cncc4c3cccc4; C[C]1(C(=O)Nc
    2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34    		 (3S)-5-chloro-N-(isoquinolin-4-yl)-3-methyl-2-oxo-2,3-dihydro-1H-indole-3-carboxamide
    33916
    QSG    		 4 C32 H48 N10 O20 InChI=1S/C32H48N10O20/c43
    -5-13-15(45)17(47)23(53)3
    1(61-13)35-29(57)21(51)19
    (49)27(55)33-1-9-3-41(39-
    37-9)11-7-59-26-12(8-60-2
    5(11)26)42-4-10(38-40-42)
    2-34-28(56)20(50)22(52)30
    (58)36-32-24(54)18(48)16(
    46)14(6-44)62-32/h3-4,11-
    26,31-32,43-54H,1-2,5-8H2
    ,(H,33,55)(H,34,56)(H,35,
    57)(H,36,58)/t11-,12-,13+
    ,14+,15-,16-,17-,18+,19+,
    20+,21+,22+,23+,24+,25+,2
    6+,31+,32+/m0/s1;
    JJYDUQGILJLGLW-XRTDXAHQSA-N    		 OC[CH]1O[CH](NC(=O)[CH](O)[CH](O)C(=O)NC
    c2cn(nn2)[CH]3CO[CH]4[CH](CO[CH]34)n5cc(
    CNC(=O)[CH](O)[CH](O)C(=O)N[CH]6O[CH](CO
    )[CH](O)[CH](O)[CH]6O)nn5)[CH](O)[CH](O)
    [CH]1O; c1c(nnn1C2COC3C2OCC3n4cc(nn4)CNC
    (=O)C(C(C(=O)NC5C(C(C(C(O5)CO)O)O)O)O)O)
    CNC(=O)C(C(C(=O)NC6C(C(C(C(O6)CO)O)O)O)O
    )O; OC[C@H]1O[C@@H](NC(=O)[C@H](O)[C@@H]
    (O)C(=O)NCc2cn(nn2)[C@H]3CO[C@@H]4[C@H](
    CO[C@H]34)n5cc(CNC(=O)[C@H](O)[C@@H](O)C
    (=O)N[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[
    C@H]6O)nn5)[C@H](O)[C@@H](O)[C@H]1O; N(C
    c5nnn(C4C3C(C(n2nnc(CNC(C(C(C(NC1C(C(C(C
    (CO)O1)O)O)O)=O)O)O)=O)c2)CO3)OC4)c5)C(C
    (C(C(NC6C(C(C(C(CO)O6)O)O)O)=O)O)O)=O; c
    1c(nnn1[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n4c
    c(nn4)CNC(=O)[C@@H]([C@H](C(=O)N[C@H]5[C
    @@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)C
    NC(=O)[C@@H]([C@H](C(=O)N[C@H]6[C@@H]([C
    @H]([C@H]([C@H](O6)CO)O)O)O)O)O    		 (2R,3R)-N-[(1-{(3S,3aR,6S,6aR)-6-[4-({[(2R,3R)-2,3-dihydroxy-4-oxo-4-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]amino}butanoyl]amino}methyl)-1H-1,2,3-triazol-1-yl]hexahydrofuro[3,2-b]furan-3-yl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydroxy-N'-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]butanediamide (non-preferred name)
    33917
    QSH
    CHEMBL3181991
    ZINC000000056596    		 3 C7 H4 Br2 O3 InChI=1S/C7H4Br2O3/c8-4-1
    -3(7(11)12)2-5(9)6(4)10/h
    1-2,10H,(H,11,12);
    PHWAJJWKNLWZGJ-UHFFFAOYSA-N    		 c1c(cc(c(c1Br)O)Br)C(=O)O; OC(=O)c1cc(Br
    )c(O)c(Br)c1    		 3,5-bis(bromanyl)-4-oxidanyl-benzoic acid
    33918
    QSI
    CHEMBL1163072
    ZINC000031976683    		 4 C15 H22 N8 O8 S InChI=1S/C15H22N8O8S/c16-
    6(1-2-8(17)24)14(27)22-32
    (28,29)30-3-7-10(25)11(26
    )15(31-7)23-5-21-9-12(18)
    19-4-20-13(9)23/h4-7,10-1
    1,15,25-26H,1-3,16H2,(H2,
    17,24)(H,22,27)(H2,18,19,
    20)/t6-,7+,10+,11+,15+/m0
    /s1;
    KXWKSWRGZLZHEF-WERHYGNASA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COS(=O)(=O)NC(=O)[C@H](CCC(=O)N)N
    )O)O)N; N[CH](CCC(N)=O)C(=O)N[S](=O)(=O)
    OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncn
    c23; O=C(N)CCC(N)C(=O)NS(=O)(=O)OCC3OC(n
    2cnc1c(ncnc12)N)C(O)C3O; N[C@@H](CCC(N)=
    O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](
    O)[C@@H]1O)n2cnc3c(N)ncnc23; c1nc(c2c(n1
    )n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CCC
    (=O)N)N)O)O)N    		 5'-O-[N-(L-GLUTAMINYL)-SULFAMOYL]ADENOSINE
    33919
    QSJ    		 2 C20 H20 Cl N O4 InChI=1S/C20H20ClNO4/c1-1
    2-9-16(22-11-17(23)18(24)
    20(22)25)10-14(19(12)26-2
    )6-3-13-4-7-15(21)8-5-13/
    h3-10,17-18,23-24H,11H2,1
    -2H3/b6-3+/t17-,18-/m1/s1;
    HMEZTOZNZTWJET-YNDRMARASA-N    		 Cc1cc(cc(c1OC)C=Cc2ccc(cc2)Cl)N3CC(C(C3=
    O)O)O; c2(N1CC(C(C1=O)O)O)cc(c(c(c2)[C@H
    ]=[C@H]c3ccc(cc3)Cl)OC)C; COc1c(C)cc(cc1
    /C=C/c2ccc(Cl)cc2)N3C[C@@H](O)[C@@H](O)C
    3=O; Cc1cc(cc(c1OC)/C=C/c2ccc(cc2)Cl)N3C
    [C@H]([C@H](C3=O)O)O; COc1c(C)cc(cc1C=Cc
    2ccc(Cl)cc2)N3C[CH](O)[CH](O)C3=O    		 (3R,4R)-1-{3-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methylphenyl}-3,4-dihydroxypyrrolidin-2-one
    33920
    QSK    		 0 C10 H13 F3 N3 O7 P InChI=1S/C10H13F3N3O7P/c1
    1-10(12,13)23-7-6(17)4(3-
    21-24(19)20)22-8(7)16-2-1
    -5(14)15-9(16)18/h1-2,4,6
    -8,17,24H,3H2,(H,19,20)(H
    2,14,15,18)/t4-,6-,7-,8-/
    m1/s1;
    IPIXNCWZLCXCPY-XVFCMESISA-N    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[PH](O)=O)
    [CH](O)[CH]2OC(F)(F)F; C1=CN(C(=O)N=C1N)
    [C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)O)O)
    OC(F)(F)F; C1=CN(C(=O)N=C1N)C2C(C(C(O2)C
    OP(=O)O)O)OC(F)(F)F; NC1=NC(=O)N(C=C1)[C
    @@H]2O[C@H](CO[PH](O)=O)[C@@H](O)[C@H]2O
    C(F)(F)F    		 [(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methoxyphosphinic acid
    33921
    QSL    		 2 C10 H12 N4 O2 S InChI=1S/C10H12N4O2S/c15-
    17(16)4-7(5-17)3-12-10-8-
    1-2-11-9(8)13-6-14-10/h1-
    2,6-7H,3-5H2,(H2,11,12,13
    ,14);
    HQLHPXNPOGHZFK-UHFFFAOYSA-N    		 O=S1(=O)CC(CNc2ncnc3[NH]ccc23)C1; c1c[nH
    ]c2c1c(ncn2)NCC3CS(=O)(=O)C3; O=[S]1(=O)
    CC(CNc2ncnc3[nH]ccc23)C1    		 3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione
    33922
    QSM    		 4 C24 H30 N2 O2 InChI=1S/C24H30N2O2/c1-15
    (2)23-19-13-17(16-9-11-25
    -12-10-16)5-7-20(19)26-24
    (23)18-6-8-21(27-3)22(14-
    18)28-4/h5-8,13-16,25-26H
    ,9-12H2,1-4H3;
    XKWJVTCJPRLPJR-UHFFFAOYSA-N    		 COc1ccc(cc1OC)c2[nH]c3ccc(cc3c2C(C)C)C4C
    CNCC4; N4CCC(c3cc2c(nc(c1cc(c(OC)cc1)OC)
    c2C(C)C)cc3)CC4; CC(C)c1c2cc(ccc2[nH]c1c
    3ccc(c(c3)OC)OC)C4CCNCC4    		 2-(3,4-dimethoxyphenyl)-5-(piperidin-4-yl)-3-(propan-2-yl)-1H-indole
    33923
    QSN
    CHEMBL1738879
    ZINC000035996436    		 1 C12 H10 N6 O6 S InChI=1S/C12H10N6O6S/c1-2
    5(23,24)15-17-11(19)7-4-9
    (16-3-2-13-6-16)10(18(21)
    22)5-8(7)14-12(17)20/h2-6
    ,15H,1H3,(H,14,20);
    CSIKZRHFFDICGQ-UHFFFAOYSA-N    		 C[S](=O)(=O)NN1C(=O)Nc2cc(c(cc2C1=O)n3cc
    nc3)[N+]([O-])=O; CS(=O)(=O)NN1C(=O)c2cc
    (c(cc2NC1=O)[N+](=O)[O-])n3ccnc3; [O-][N
    +](=O)c2c(n1ccnc1)cc3C(=O)N(C(=O)Nc3c2)N
    S(=O)(=O)C    		 N-[6-(1H-imidazol-1-yl)-7-nitro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]methanesulfonamide
    33924
    QSO
    CHEMBL131921
    DB15334
    ZINC000018847037    		 6 C16 H12 O5 InChI=1S/C16H12O5/c1-20-1
    1-4-2-9(3-5-11)12-8-21-14
    -7-10(17)6-13(18)15(14)16
    (12)19/h2-8,17-18H,1H3;
    WUADCCWRTIWANL-UHFFFAOYSA-N    		 COc1ccc(cc1)C2=COc3cc(cc(c3C2=O)O)O; COc
    1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O; O=C1c3
    c(OC=C1c2ccc(OC)cc2)cc(O)cc3O    		 5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one;
    Biochanin A
    33925
    QSP    		 24 C16 H27 N4 O13 P3 S InChI=1S/C16H27N4O13P3S/c
    1-9-12(4-6-32-36(30,31)33
    -35(27,28)29)37-15(16(23,
    34(24,25)26)5-3-13(21)22)
    20(9)8-11-7-18-10(2)19-14
    (11)17/h7,15,23H,3-6,8H2,
    1-2H3,(H,21,22)(H,30,31)(
    H2,17,18,19)(H2,24,25,26)
    (H2,27,28,29)/t15-,16+/m1
    /s1;
    XWZWGSGHSWWOAH-CVEARBPZSA-N    		 Cc1ncc(c(n1)N)CN2[C@H](SC(=C2C)CCOP(=O)(
    O)OP(=O)(O)O)[C@@](CCC(=O)O)(O)P(=O)(O)O
    ; Cc1ncc(CN2[C@H](SC(=C2C)CCO[P](O)(=O)O
    [P](O)(O)=O)[C@](O)(CCC(O)=O)[P](O)(O)=O
    )c(N)n1; Cc1ncc(CN2[CH](SC(=C2C)CCO[P](O
    )(=O)O[P](O)(O)=O)[C](O)(CCC(O)=O)[P](O)
    (O)=O)c(N)n1; Cc1ncc(c(n1)N)CN2C(SC(=C2C
    )CCOP(=O)(O)OP(=O)(O)O)C(CCC(=O)O)(O)P(=
    O)(O)O    		 (4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-oxidanyl-4-phosphono-butanoic acid
    33926
    QSQ    		 0 C11 H13 F3 N5 O6 P InChI=1S/C11H13F3N5O6P/c1
    2-11(13,14)25-7-6(20)4(1-
    23-26(21)22)24-10(7)19-3-
    18-5-8(15)16-2-17-9(5)19/
    h2-4,6-7,10,20-22H,1H2,(H
    2,15,16,17)/t4-,6-,7-,10-
    /m1/s1;
    QTJSXSSMPAZFOY-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(O)O)O)O
    C(F)(F)F)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@
    H]([C@@H]([C@H](O3)COP(O)O)O)OC(F)(F)F)N
    ; Nc1ncnc2n(cnc12)[CH]3O[CH](COP(O)O)[CH
    ](O)[CH]3OC(F)(F)F; Nc1ncnc2n(cnc12)[C@@
    H]3O[C@H](COP(O)O)[C@@H](O)[C@H]3OC(F)(F
    )F    		 [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methyl dihydrogen phosphite
    33927
    QSR    		 4 C81 H150 O17 P2 InChI=1S/C81H150O17P2/c1-
    5-9-13-17-21-25-29-33-37-
    41-45-49-53-57-61-65-78(8
    3)91-71-76(97-80(85)67-63
    -59-55-51-47-43-39-35-31-
    27-23-19-15-11-7-3)73-95-
    99(87,88)93-69-75(82)70-9
    4-100(89,90)96-74-77(98-8
    1(86)68-64-60-56-52-48-44
    -40-36-32-28-24-20-16-12-
    8-4)72-92-79(84)66-62-58-
    54-50-46-42-38-34-30-26-2
    2-18-14-10-6-2/h33-40,75-
    77,82H,5-32,41-74H2,1-4H3
    ,(H,87,88)(H,89,90)/b37-3
    3-,38-34-,39-35-,40-36-/t
    76-,77-/m1/s1;
    TWHQNHQPSCPQNY-WVRHUKEESA-N    		 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC
    (COP(=O)(O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC
    )OC(=O)CCCCCCCC=CCCCCCCCC)O)OC(=O)CCCCCC
    CC=CCCCCCCCC; CCCCCCCC/C=C\CCCCCCCC(=O)O
    C[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=
    O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCC/C
    =C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)
    O)O; O=C(OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)
    COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCC
    CCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCC
    CCCC)CCCCCCC\C=C/CCCCCCCC; CCCCCCCCC=CCC
    CCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO
    [P](O)(=O)OC[CH](COC(=O)CCCCCCCC=CCCCCCC
    CC)OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCC
    CC=CCCCCCCCC; CCCCCCCC\C=C/CCCCCCCC(=O)O
    C[C@H](CO[P](O)(=O)OC[C@@H](O)CO[P](O)(=
    O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)O
    C(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\
    C=C/CCCCCCCC    		 (9Z,21R,24R,30R,33R,44Z)-24,27,30-trihydroxy-18,24,30,36-tetraoxo-19,23,25,29,31,35-hexaoxa-24lambda~5~,30lambda~5~-dip hosphatripentaconta-9,44-diene-21,33-diyl (9Z,9'Z)di-octadec-9-enoate;
    tetraoleyl-cardiolipin
    33928
    QSS
    CHEMBL1879790
    ZINC000000555435    		 1 C11 H17 N3 InChI=1S/C11H17N3/c1-13-6
    -8-14(9-7-13)11-5-3-2-4-1
    0(11)12/h2-5H,6-9,12H2,1H
    3;
    INWHDRNGZMHXEZ-UHFFFAOYSA-N    		 c1cccc(c1N2CCN(C)CC2)N; CN1CCN(CC1)c2ccc
    cc2N    		 2-(4-methylpiperazin-1-yl)aniline
    33929
    QST    		 9 C10 H17 N O4 S2 InChI=1S/C10H17NO4S2/c1-4
    -15-8(14)10(5-16)11-6(7(1
    2)13)9(2,3)17-10/h6,11,16
    H,4-5H2,1-3H3,(H,12,13)/t
    6-,10+/m0/s1;
    PUOMKKVEJFJZFE-QUBYGPBYSA-N    		 CCOC(=O)C1(NC(C(S1)(C)C)C(=O)O)CS; CCOC(
    =O)[C@]1(CS)N[C@@H](C(O)=O)C(C)(C)S1; CC
    OC(=O)[C@@]1(N[C@H](C(S1)(C)C)C(=O)O)CS;
    CCOC(=O)[C]1(CS)N[CH](C(O)=O)C(C)(C)S1    		 (2~{S},4~{S})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
    33930
    QSV    		 0 C20 H24 N8 S InChI=1S/C20H24N8S/c1-11(
    25-27-19(21)23-3)13-5-7-1
    7-15(9-13)16-10-14(6-8-18
    (16)29-17)12(2)26-28-20(2
    2)24-4/h5-10H,1-4H3,(H3,2
    1,23,27)(H3,22,24,28)/b25
    -11+,26-12+;
    XCSSSGMWRCNFBK-KOZSXFMUSA-N    		 CNC(=N)N\N=C(/C)c1ccc2sc3ccc(cc3c2c1)\C(
    C)=N\NC(=N)NC; CC(=NNC(=N)NC)c1ccc2c(c1)
    c3cc(ccc3s2)C(=NNC(=N)NC)C; CNC(=N)NN=C(
    C)c1ccc2sc3ccc(cc3c2c1)C(C)=NNC(=N)NC; N
    (/NC(\NC)=N)=C(/C)c1ccc3c(c1)c2cc(ccc2s3
    )\C(=N\N/C(NC)=N)C; [H]/N=C(\N/N=C(/c1cc
    2c3c(sc2cc1)ccc(c3)/C(=N/N/C(=N/[H])/NC)
    /C)\C)/NC    		 (2E,2'E)-2,2'-{dibenzo[b,d]thiene-2,8-diyldi[(1E)eth-1-yl-1-ylidene]}bis(N-methylhydrazine-1-carboximidamide)
    33931
    QSW    		 5 C12 H13 F O2 S InChI=1S/C12H13FO2S/c13-9
    -3-4-11-10(8-1-2-8)5-6-16
    (14,15)12(11)7-9/h3-4,7-8
    ,10H,1-2,5-6H2/t10-/m1/s1;
    LCGAHPABZOKLPB-SNVBAGLBSA-N    		 c1cc2c(cc1F)S(=O)(=O)CCC2C3CC3; Fc1ccc2[
    C@H](CC[S](=O)(=O)c2c1)C3CC3; c1cc2c(cc1
    F)S(=O)(=O)CC[C@@H]2C3CC3; Fc1ccc2[CH](C
    C[S](=O)(=O)c2c1)C3CC3    		 (4~{R})-4-cyclopropyl-7-fluoranyl-3,4-dihydro-2~{H}-thiochromene 1,1-dioxide;
    BPAM549
    33932
    QSX    		 1 C27 H27 Cl N4 O3 InChI=1S/C27H27ClN4O3/c1-
    31-15-20-11-19(31)16-32(2
    0)25(33)12-27(8-9-35-24-7
    -6-18(28)10-22(24)27)26(3
    4)30-23-14-29-13-17-4-2-3
    -5-21(17)23/h2-7,10,13-14
    ,19-20H,8-9,11-12,15-16H2
    ,1H3,(H,30,34)/t19-,20-,2
    7-/m0/s1;
    QQWBTWVCIPHEIH-OSOCVKALSA-N    		 CN1C[C@@H]2C[C@H]1CN2C(=O)C[C@]3(CCOc4c3
    cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6; CN1C[C@@
    H]2C[C@H]1CN2C(=O)C[C@]3(CCOc4ccc(Cl)cc3
    4)C(=O)Nc5cncc6ccccc56; CN1CC2CC1CN2C(=O
    )CC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc
    21; CN1CC2CC1CN2C(=O)CC3(CCOc4c3cc(cc4)C
    l)C(=O)Nc5cncc6c5cccc6; CN1C[CH]2C[CH]1C
    N2C(=O)C[C]3(CCOc4ccc(Cl)cc34)C(=O)Nc5cn
    cc6ccccc56    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33933
    QSY    		 0 C21 H29 N4 O2 InChI=1S/C21H28N4O2/c1-24
    (15-7-4-3-5-8-15)11-6-12-
    25-14-22-19-17-13-16(27-2
    )9-10-18(17)23-20(19)21(2
    5)26/h9-10,13-15,23H,3-8,
    11-12H2,1-2H3/p+1;
    ZZYFLPWOLNEUGF-UHFFFAOYSA-O    		 c4(ccc3nc1c(N=CN(C1=O)CCC[NH+](C2CCCCC2)
    C)c3c4)OC; C[NH+](CCCN1C=Nc2c3cc(ccc3[nH
    ]c2C1=O)OC)C4CCCCC4; COc1ccc2[nH]c3C(=O)
    N(CCC[NH+](C)C4CCCCC4)C=Nc3c2c1    		 N-[3-(8-methoxy-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-3-yl)propyl]-N-methylcyclohexanaminium
    33934
    QSZ    		 5 C12 H13 F O2 S InChI=1S/C12H13FO2S/c13-9
    -3-4-11-10(8-1-2-8)5-6-16
    (14,15)12(11)7-9/h3-4,7-8
    ,10H,1-2,5-6H2/t10-/m0/s1;
    LCGAHPABZOKLPB-JTQLQIEISA-N    		 c1cc2c(cc1F)S(=O)(=O)CCC2C3CC3; Fc1ccc2[
    CH](CC[S](=O)(=O)c2c1)C3CC3; c1cc2c(cc1F
    )S(=O)(=O)CC[C@H]2C3CC3; Fc1ccc2[C@@H](C
    C[S](=O)(=O)c2c1)C3CC3    		 (4~{S})-4-cyclopropyl-7-fluoranyl-3,4-dihydro-2~{H}-thiochromene 1,1-dioxide;
    BPAM549
    33935
    QT0    		 1 C17 H15 F N6 O2 InChI=1S/C17H15FN6O2/c18-
    10-3-4-11-12(6-10)21-14-1
    3(11)15(20-8-19-14)24-5-1
    -2-9(7-24)16-22-23-17(25)
    26-16/h3-4,6,8-9H,1-2,5,7
    H2,(H,23,25)(H,19,20,21)/
    t9-/m1/s1;
    HVWUCQLKBDJYJU-SECBINFHSA-N    		 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCCC(C4)C5=
    NNC(=O)O5; Fc1ccc2c([nH]c3ncnc(N4CCC[CH]
    (C4)C5=NNC(=O)O5)c23)c1; c1cc2c(cc1F)[nH
    ]c3c2c(ncn3)N4CCC[C@H](C4)C5=NNC(=O)O5;
    Fc1ccc2c([nH]c3ncnc(N4CCC[C@H](C4)C5=NNC
    (=O)O5)c23)c1; O=C1NN=C(O1)C1CN(CCC1)c1n
    cnc2[NH]c3cc(F)ccc3c21    		 5-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one
    33936
    QT1    		 1 C26 H20 N8 O InChI=1S/C26H20N8O/c1-16-
    8-9-18(26(35)30-20-7-3-5-
    17(11-20)13-27)12-22(16)3
    1-24-21-15-29-34(2)25(21)
    33-23(32-24)19-6-4-10-28-
    14-19/h3-12,14-15H,1-2H3,
    (H,30,35)(H,31,32,33);
    ASMWZAVRNQGHAB-UHFFFAOYSA-N    		 Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C#N
    )nc(nc12)c5cccnc5; Cc1ccc(cc1Nc2c3cnn(c3
    nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)C#N    		 ~{N}-(3-cyanophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
    33937
    QT2    		 7 C10 H17 N O4 S2 InChI=1S/C10H17NO4S2/c1-4
    -15-8(14)10(5-16)11-6(7(1
    2)13)9(2,3)17-10/h6,11,16
    H,4-5H2,1-3H3,(H,12,13)/t
    6-,10-/m1/s1;
    PUOMKKVEJFJZFE-LHLIQPBNSA-N    		 CCOC(=O)[C@@]1(N[C@@H](C(S1)(C)C)C(=O)O)
    CS; CCOC(=O)C1(NC(C(S1)(C)C)C(=O)O)CS; C
    COC(=O)[C]1(CS)N[CH](C(O)=O)C(C)(C)S1; C
    COC(=O)[C@]1(CS)N[C@H](C(O)=O)C(C)(C)S1    		 (2~{S},4~{R})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
    33938
    QT3    		 1 C20 H18 Cl N3 O InChI=1S/C20H18ClN3O/c1-2
    4-9-8-13-6-7-15(21)10-17(
    13)19(24)20(25)23-18-12-2
    2-11-14-4-2-3-5-16(14)18/
    h2-7,10-12,19H,8-9H2,1H3,
    (H,23,25)/t19-/m1/s1;
    NHDKKXCWRNZVNJ-LJQANCHMSA-N    		 CN1CCc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc
    4)Cl; Clc1ccc2CCN(C)C(c2c1)C(=O)Nc1cncc2
    ccccc21; CN1CCc2ccc(Cl)cc2[CH]1C(=O)Nc3c
    ncc4ccccc34; CN1CCc2ccc(Cl)cc2[C@@H]1C(=
    O)Nc3cncc4ccccc34; CN1CCc2ccc(cc2C1C(=O)
    Nc3cncc4c3cccc4)Cl    		 (1R)-7-chloro-N-(isoquinolin-4-yl)-2-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
    33939
    QT4    		 4 C14 H17 B F2 N3 O InChI=1S/C14H17BF2N3O/c1-
    9-6-10(2)19-14(9)7-12-4-5
    -13(8-18-11(3)21)20(12)15
    (19,16)17/h4-6H,7-8H2,1-3
    H3,(H,18,21);
    ICEVSDSYCIWMTJ-UHFFFAOYSA-N    		 B1(n2c(cc(c2Cc3n1c(cc3)CNC(=O)C)C)C)(F)F
    ; CC(=O)NCc1ccc2Cc3n(c(C)cc3C)[B](F)(F)n
    12    		 ~{N}-[[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]methyl]ethanamide
    33940
    QT5
    ZINC000012370672    		 6 C11 H13 N3 InChI=1S/C11H13N3/c1-9-13
    -5-6-14(9)11-4-2-3-10(7-1
    1)8-12/h2-7H,8,12H2,1H3;
    CECWODAAUDOPCU-UHFFFAOYSA-N    		 Cc1nccn1c2cccc(c2)CN; Cc1nccn1c2cccc(CN)
    c2    		 [3-(2-methylimidazol-1-yl)phenyl]methanamine
    33941
    QT6    		 1 C18 H19 F N4 O2 InChI=1S/C18H19FN4O2/c19-
    12-4-5-13-14(8-12)22-17-1
    6(13)18(21-10-20-17)23-7-
    1-2-11(9-23)3-6-15(24)25/
    h4-5,8,10-11H,1-3,6-7,9H2
    ,(H,24,25)(H,20,21,22)/t1
    1-/m0/s1;
    GCGYUCGJMQIASH-NSHDSACASA-N    		 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC[C@H](C4
    )CCC(=O)O; c1cc2c(cc1F)[nH]c3c2c(ncn3)N4
    CCCC(C4)CCC(=O)O; OC(=O)CC[C@@H]1CCCN(C1
    )c2ncnc3[nH]c4cc(F)ccc4c23; OC(=O)CC[CH]
    1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23; O=C(
    O)CCC1CCCN(C1)c1ncnc2[NH]c3cc(F)ccc3c12    		 3-[(3S)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]propanoic acid
    33942
    QT7    		 1 C11 H20 Cl N O3 S InChI=1S/C11H20ClNO3S/c1-
    11(2,3)8-13(10(14)6-12)9-
    4-5-17(15,16)7-9/h9H,4-8H
    2,1-3H3/t9-/m1/s1;
    NMHVAHHYKGXBMY-SECBINFHSA-N    		 CC(C)(C)CN([C@@H]1CC[S](=O)(=O)C1)C(=O)C
    Cl; CC(C)(C)CN([C@@H]1CCS(=O)(=O)C1)C(=O
    )CCl; CC(C)(C)CN(C1CCS(=O)(=O)C1)C(=O)CC
    l; N(CC(C)(C)C)(C1CCS(C1)(=O)=O)C(CCl)=O
    ; CC(C)(C)CN([CH]1CC[S](=O)(=O)C1)C(=O)C
    Cl    		 2-chloro-N-(2,2-dimethylpropyl)-N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetamide
    33943
    QT8
    ZINC000000901313    		 10 C5 H8 O3 InChI=1S/C5H8O3/c1-2-4(6)
    3-5(7)8/h2-3H2,1H3,(H,7,8
    );
    FHSUFDYFOHSYHI-UHFFFAOYSA-N    		 CCC(=O)CC(O)=O; CCC(=O)CC(=O)O 3-oxidanylidenepentanoic acid;
    3-oxovalerate
    33944
    QT9
    CHEMBL5274503    		 1 C31 H34 N8 O3 InChI=1S/C31H34N8O3/c1-31
    (2,41)26-10-7-11-27(34-26
    )39-28-23(29(40)38(39)24-
    8-5-6-9-25(24)42-4)20-32-
    30(35-28)33-21-12-14-22(1
    5-13-21)37-18-16-36(3)17-
    19-37/h5-15,20,41H,16-19H
    2,1-4H3,(H,32,33,35);
    YRSUINBEIRGTSA-UHFFFAOYSA-N    		 COc1ccccc1N2N(c3cccc(n3)C(C)(C)O)c4nc(Nc
    5ccc(cc5)N6CCN(C)CC6)ncc4C2=O; CC(C)(c1c
    ccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5
    )C)C(=O)N2c6ccccc6OC)O    		 2-(2-methoxyphenyl)-6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]pyrazolo[3,4-d]pyrimidin-3-one
    33945
    QTA
    ZINC000000446046    		 3 C12 H11 N O4 S2 InChI=1S/C12H11NO4S2/c13-
    19(16,17)12-8-4-7-11(9-12
    )18(14,15)10-5-2-1-3-6-10
    /h1-9H,(H2,13,16,17);
    XYMATFXFXPYYNY-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)c2cccc(c2)S(=O)(=O)N;
    N[S](=O)(=O)c1cccc(c1)[S](=O)(=O)c2cccc
    c2; c1(cc(S(N)(=O)=O)ccc1)S(c2ccccc2)(=O
    )=O    		 3-(phenylsulfonyl)benzene-1-sulfonamide
    33946
    QTB    		 2 C18 H28 O InChI=1S/C18H28O/c1-14(8-
    6-10-16(3)19)11-12-17-15(
    2)9-7-13-18(17,4)5/h6,8,1
    0-12,15,17H,7,9,13H2,1-5H
    3/b10-6+,12-11+,14-8+/t15
    -,17+/m1/s1;
    WXNCHUZBWWHNPM-FHRFKLSGSA-N    		 C[C@@H]1CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/
    C(C)=O; C[CH]1CCCC(C)(C)[CH]1C=CC(C)=CC=
    CC(C)=O; C[C@@H]1CCCC(C1/C=C/C(=C/C=C/C(
    =O)C)/C)(C)C; CC1CCCC(C1C=CC(=CC=CC(=O)C
    )C)(C)C    		 (3~{E},5~{E},7~{E})-6-methyl-8-[(6~{R})-2,2,6-trimethylcyclohexyl]octa-3,5,7-trien-2-one
    33947
    QTC    		 1 C19 H17 Cl N2 O InChI=1S/C19H17ClN2O/c1-2
    -13-7-14(9-16(20)8-13)10-
    19(23)22-18-12-21-11-15-5
    -3-4-6-17(15)18/h3-9,11-1
    2H,2,10H2,1H3,(H,22,23);
    AJZWQKNTPFPYEK-UHFFFAOYSA-N    		 CCc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3; C
    Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1; CC
    c1cc(cc(Cl)c1)CC(=O)Nc1cncc2ccccc21    		 2-(3-chloro-5-ethylphenyl)-N-(isoquinolin-4-yl)acetamide
    33948
    QTD
    CHEMBL4641882
    ZINC000000366440    		 1 C12 H11 N O3 S InChI=1S/C12H11NO3S/c13-1
    7(14,15)12-8-6-11(7-9-12)
    16-10-4-2-1-3-5-10/h1-9H,
    (H2,13,14,15);
    JVMQLNXAPHLKDV-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)N; c2(Oc1c
    cc(S(N)(=O)=O)cc1)ccccc2; N[S](=O)(=O)c1
    ccc(Oc2ccccc2)cc1    		 4-phenoxybenzene-1-sulfonamide
    33949
    QTE
    ZINC000001699964    		 0 C7 H14 InChI=1S/C7H14/c1-7-5-3-2
    -4-6-7/h7H,2-6H2,1H3;
    UAEPNZWRGJTJPN-UHFFFAOYSA-N    		 CC1CCCCC1 methylcyclohexane
    33950
    QTF    		 1 C18 H16 F2 N4 O2 InChI=1S/C18H16F2N4O2/c19
    -10-2-3-11-12(6-10)23-14-
    13(11)15(22-9-21-14)24-7-
    17(4-1-5-17)18(20,8-24)16
    (25)26/h2-3,6,9H,1,4-5,7-
    8H2,(H,25,26)(H,21,22,23)
    /t18-/m1/s1;
    GUQNCACKKADRCK-GOSISDBHSA-N    		 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC5(CCC5)C(
    C4)(C(=O)O)F; c1cc2c(cc1F)[nH]c3c2c(ncn3
    )N4C[C@](C5(C4)CCC5)(C(=O)O)F; OC(=O)[C]
    1(F)CN(CC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c3
    4; OC(=O)[C@]1(F)CN(CC12CCC2)c3ncnc4[nH]
    c5cc(F)ccc5c34; O=C(O)C1(F)CN(CC21CCC2)c
    1ncnc2[NH]c3cc(F)ccc3c12    		 (8R)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
    33951
    QTG
    CHEMBL4644614
    ZINC000016319730    		 1 C10 H14 F N O2 S InChI=1S/C10H14FNO2S/c1-3
    -6-12-15(13,14)10-5-4-9(1
    1)7-8(10)2/h4-5,7,12H,3,6
    H2,1-2H3;
    LGSOITBLNVRJPM-UHFFFAOYSA-N    		 CCCN[S](=O)(=O)c1ccc(F)cc1C; c1c(c(cc(c1
    )F)C)S(NCCC)(=O)=O; CCCNS(=O)(=O)c1ccc(c
    c1C)F    		 4-fluoro-2-methyl-N-propylbenzene-1-sulfonamide
    33952
    QTH
    CHEMBL4802640    		 2 C22 H23 N2 InChI=1S/C22H23N2/c1-2-6-
    20(7-3-1)21-10-8-19(9-11-
    21)18-23-16-12-22(13-17-2
    3)24-14-4-5-15-24/h1-3,6-
    13,16-17H,4-5,14-15,18H2/
    q+1;
    XOUNRIZMFAXTRS-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cc2)C[n+]3ccc(cc3)N4CCCC
    4; C1CCN(C1)c2cc[n+](Cc3ccc(cc3)c4ccccc4
    )cc2    		 1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridine
    33953
    QTI    		 2 C21 H22 F N3 O4 S3 InChI=1S/C21H22FN3O4S3/c2
    2-20-7-2-1-6-19(20)21-9-8
    -16(30-21)15-24-10-12-25(
    13-11-24)32(28,29)18-5-3-
    4-17(14-18)31(23,26)27/h1
    -9,14H,10-13,15H2,(H2,23,
    26,27);
    WDLYMEBZGQFHSM-UHFFFAOYSA-N    		 c1ccc(c(c1)c2ccc(s2)CN3CCN(CC3)S(=O)(=O)
    c4cccc(c4)S(=O)(=O)N)F; N[S](=O)(=O)c1cc
    cc(c1)[S](=O)(=O)N2CCN(CC2)Cc3sc(cc3)c4c
    cccc4F    		 3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonylbenzenesulfonamide
    33954
    QTJ
    CHEMBL4643768    		 1 C12 H9 Cl F N O3 S InChI=1S/C12H9ClFNO3S/c13
    -11-7-9(3-6-12(11)14)18-8
    -1-4-10(5-2-8)19(15,16)17
    /h1-7H,(H2,15,16,17);
    XBWNRHYUEDLQBP-UHFFFAOYSA-N    		 NS(c1ccc(cc1)Oc2cc(c(cc2)F)Cl)(=O)=O; c1
    cc(ccc1Oc2ccc(c(c2)Cl)F)S(=O)(=O)N; N[S]
    (=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)cc1    		 4-(3-chloro-4-fluorophenoxy)benzene-1-sulfonamide
    33955
    QTK
    CHEMBL1789489
    ZINC000071359440    		 2 C16 H19 N2 InChI=1S/C16H19N2/c1-2-6-
    15(7-3-1)14-17-12-8-16(9-
    13-17)18-10-4-5-11-18/h1-
    3,6-9,12-13H,4-5,10-11,14
    H2/q+1;
    HEIRUXZPJJZCAO-UHFFFAOYSA-N    		 c1ccc(cc1)C[n+]2ccc(cc2)N3CCCC3; C1CCN(C
    1)c2cc[n+](Cc3ccccc3)cc2    		 1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium
    33956
    QTL    		 1 C19 H16 Cl N3 O InChI=1S/C19H16ClN3O/c20-
    14-6-5-12-7-8-22-18(16(12
    )9-14)19(24)23-17-11-21-1
    0-13-3-1-2-4-15(13)17/h1-
    6,9-11,18,22H,7-8H2,(H,23
    ,24)/t18-/m1/s1;
    RTYGDBGOBVKIGM-GOSISDBHSA-N    		 Clc1ccc2CCN[CH](C(=O)Nc3cncc4ccccc34)c2c
    1; Clc1ccc2CCN[C@@H](C(=O)Nc3cncc4ccccc3
    4)c2c1; c1ccc2c(c1)cncc2NC(=O)C3c4cc(ccc
    4CCN3)Cl; c1ccc2c(c1)cncc2NC(=O)[C@H]3c4
    cc(ccc4CCN3)Cl; Clc1ccc2CCNC(c2c1)C(=O)N
    c1cncc2ccccc21    		 (1R)-7-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
    33957
    QTM
    CHEMBL4636993    		 1 C14 H14 Cl F N2 O3 S InChI=1S/C14H14ClFN2O3S/c
    15-12-8-10(1-3-13(12)16)2
    1-14-4-2-11(22(18,19)20)7
    -9(14)5-6-17/h1-4,7-8H,5-
    6,17H2,(H2,18,19,20);
    WDVWTPNEVTYLQC-UHFFFAOYSA-N    		 c1cc(c(cc1Oc2ccc(cc2CCN)S(=O)(=O)N)Cl)F;
    NCCc1cc(ccc1Oc2ccc(F)c(Cl)c2)[S](N)(=O)
    =O; NCCc1cc(S(N)(=O)=O)ccc1Oc2ccc(c(Cl)c
    2)F    		 3-(2-aminoethyl)-4-(3-chloro-4-fluorophenoxy)benzene-1-sulfonamide
    33958
    QTN    		 4 C26 H27 Cl N4 O5 S InChI=1S/C26H27ClN4O5S/c1
    -37(2,33)31-17-9-7-15(8-1
    0-17)14-3-5-16(6-4-14)22-
    18(27)11-19-25(29-22)30-2
    6(28-19)36-21-13-35-23-20
    (32)12-34-24(21)23/h3-11,
    20-21,23-24,31-33H,12-13H
    2,1-2H3,(H,28,29,30)/t20-
    ,21-,23-,24-/m1/s1;
    LFEPFIOGKSTJHX-LUGTWXOSSA-N    		 C[S](C)(O)Nc1ccc(cc1)c2ccc(cc2)c3nc4[nH]
    c(O[CH]5CO[CH]6[CH](O)CO[CH]56)nc4cc3Cl;
    CS(C)(Nc1ccc(cc1)c2ccc(cc2)c3c(cc4c(n3)
    [nH]c(n4)OC5COC6C5OCC6O)Cl)O; CS(C)(Nc1c
    cc(cc1)c2ccc(cc2)c3c(cc4c(n3)[nH]c(n4)O[
    C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)Cl)O; C[S
    ](C)(O)Nc1ccc(cc1)c2ccc(cc2)c3nc4[nH]c(O
    [C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3
    Cl    		 (3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-[[6-chloranyl-5-[4-[4-[[dimethyl(oxidanyl)-$l^{4}-sulfanyl]amino]phenyl]phenyl]-3~{H}-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-ol
    33959
    QTO    		 1 C18 H19 F N4 O2 InChI=1S/C18H19FN4O2/c19-
    18(16(24)25)11-23(10-17(1
    8)7-4-8-17)15-9-14(20-12-
    21-15)22-13-5-2-1-3-6-13/
    h1-3,5-6,9,12H,4,7-8,10-1
    1H2,(H,24,25)(H,20,21,22)
    /t18-/m0/s1;
    SGZPNVIZJRFOKP-SFHVURJKSA-N    		 OC(=O)[C@@]1(F)CN(CC12CCC2)c3cc(Nc4ccccc
    4)ncn3; c1ccc(cc1)Nc2cc(ncn2)N3CC4(CCC4)
    C(C3)(C(=O)O)F; O=C(O)C1(F)CN(CC21CCC2)c
    1cc(Nc2ccccc2)ncn1; c1ccc(cc1)Nc2cc(ncn2
    )N3C[C@@](C4(C3)CCC4)(C(=O)O)F; OC(=O)[C
    ]1(F)CN(CC12CCC2)c3cc(Nc4ccccc4)ncn3    		 (8S)-6-(6-anilinopyrimidin-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
    33960
    QTP
    ZINC000098209339    		 1 C12 H18 N3 O12 P3 InChI=1S/C12H18N3O12P3/c1
    -7-2-3-13-12-11(7)14-6-15
    (12)10-4-8(16)9(25-10)5-2
    4-29(20,21)27-30(22,23)26
    -28(17,18)19/h2-3,6,8-10,
    16H,4-5H2,1H3,(H,20,21)(H
    ,22,23)(H2,17,18,19)/t8-,
    9+,10+/m0/s1;
    LSFMZRZQGVHWHK-IVZWLZJFSA-N    		 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1
    c(ccnc12)C)CC3O; Cc1ccnc2c1ncn2C3CC(C(O3
    )COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O; Cc1ccn
    c2c1ncn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O
    )OP(=O)(O)OP(=O)(O)O)O; Cc1ccnc2n(cnc12)
    [C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O
    )(=O)O[P](O)(O)=O)O3; Cc1ccnc2n(cnc12)[C
    H]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O
    [P](O)(O)=O)O3    		 3-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-7-methyl-3H-imidazo[4,5-b]pyridine
    33961
    QTQ
    ZINC000001083909    		 2 C4 H8 O4 S InChI=1S/C4H8O4S/c5-3-1-9
    (7,8)2-4(3)6/h3-6H,1-2H2/
    t3-,4-/m0/s1;
    LDVDYVUZEKIBDP-IMJSIDKUSA-N    		 O[C@H]1C[S](=O)(=O)C[C@@H]1O; C1[C@@H]([
    C@H](CS1(=O)=O)O)O; O[CH]1C[S](=O)(=O)C[
    CH]1O; C1C(C(CS1(=O)=O)O)O    		 (3~{R},4~{R})-1,1-bis(oxidanylidene)thiolane-3,4-diol
    33962
    QTR    		 0 O InChI=1/H2O/h1H2;
    XLYOFNOQVPJJNP-UHFFFAOYAF    		 O; [O] OXYGEN OF QUINONE
    33963
    QTS
    CHEMBL1314048
    ZINC000000184014    		 1 C14 H12 Cl N3 InChI=1S/C14H12ClN3/c15-1
    1-7-5-10(6-8-11)9-18-13-4
    -2-1-3-12(13)17-14(18)16/
    h1-8H,9H2,(H2,16,17);
    HKBJSDNECZUKSR-UHFFFAOYSA-N    		 c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)N; n3c1c(c
    ccc1)n(Cc2ccc(cc2)Cl)c3N; Nc1nc2ccccc2n1
    Cc3ccc(Cl)cc3    		 1-[(4-chlorophenyl)methyl]-1H-benzimidazol-2-amine
    33964
    QTT    		 2 C23 H32 N4 O2 InChI=1S/C23H32N4O2/c1-17
    -8-6-10-19(24-17)14-26(3)
    21-12-4-5-13-22(21)27(16-
    23(28)29)15-20-11-7-9-18(
    2)25-20/h6-11,21-22H,4-5,
    12-16H2,1-3H3,(H,28,29)/t
    21-,22-/m0/s1;
    SKWHQCFCFFYXHR-VXKWHMMOSA-N    		 Cc1cccc(n1)CN(C)C2CCCCC2N(Cc3cccc(n3)C)C
    C(=O)O; CN(Cc1cccc(C)n1)[C@H]2CCCC[C@@H]
    2N(CC(O)=O)Cc3cccc(C)n3; Cc1cccc(n1)CN(C
    )[C@H]2CCCC[C@@H]2N(Cc3cccc(n3)C)CC(=O)O
    ; CN(Cc1cccc(C)n1)[CH]2CCCC[CH]2N(CC(O)=
    O)Cc3cccc(C)n3    		 2-[[(1~{S},2~{S})-2-[methyl-[(6-methylpyridin-2-yl)methyl]amino]cyclohexyl]-[(6-methylpyridin-2-yl)methyl]amino]ethanoic acid
    33965
    QTU
    ZINC000000085938    		 2 C7 H8 O2 S InChI=1S/C7H8O2S/c8-7(9)4
    -3-6-2-1-5-10-6/h1-2,5H,3
    -4H2,(H,8,9);
    MJPVYTKZYZPIQA-UHFFFAOYSA-N    		 c1cc(sc1)CCC(=O)O; OC(=O)CCc1sccc1; C(CC
    c1cccs1)(=O)O    		 3-(thiophen-2-yl)propanoic acid
    33966
    QTV
    CHEMBL4635871
    ZINC000000083480    		 1 C11 H10 F N3 O2 InChI=1S/C11H10FN3O2/c1-8
    -13-11(15(16)17)7-14(8)6-
    9-2-4-10(12)5-3-9/h2-5,7H
    ,6H2,1H3;
    ANWLFOLYHZHQIN-UHFFFAOYSA-N    		 Cc1nc(cn1Cc2ccc(F)cc2)[N+]([O-])=O; Cc1n
    c(cn1Cc2ccc(cc2)F)[N+](=O)[O-]; n2c(cn(C
    c1ccc(cc1)F)c2C)[N+]([O-])=O    		 1-[(4-fluorophenyl)methyl]-2-methyl-4-nitro-1H-imidazole
    33967
    QTW
    CHEMBL4852287    		 1 C25 H38 N6 O8 S InChI=1S/C25H38N6O8S/c1-1
    6(2)11-20(26)25(35)29-40(
    36,37)39-15-21-23(33)22(3
    2)18(14-38-21)9-6-10-31-1
    3-19(28-30-31)12-27-24(34
    )17-7-4-3-5-8-17/h3-5,7-8
    ,13,16,18,20-23,32-33H,6,
    9-12,14-15,26H2,1-2H3,(H,
    27,34)(H,29,35)/t18-,20+,
    21-,22+,23-/m1/s1;
    DTPWNCFCVLJKIS-ZADIZFFCSA-N    		 CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O
    C[C@@H](CCCn2cc(CNC(=O)c3ccccc3)nn2)[C@H
    ](O)[C@@H]1O; CC(C)C[CH](N)C(=O)N[S](=O)
    (=O)OC[CH]1OC[CH](CCCn2cc(CNC(=O)c3ccccc
    3)nn2)[CH](O)[CH]1O; CC(C)CC(C(=O)NS(=O)
    (=O)OCC1C(C(C(CO1)CCCn2cc(nn2)CNC(=O)c3c
    cccc3)O)O)N; CC(C)C[C@@H](C(=O)NS(=O)(=O
    )OC[C@@H]1[C@H]([C@H]([C@@H](CO1)CCCn2cc
    (nn2)CNC(=O)c3ccccc3)O)O)N    		 [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-[(~{E})-phenylcarbonyliminomethyl]-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
    33968
    QTX    		 1 C25 H19 Cl2 N7 O InChI=1S/C25H19Cl2N7O/c1-
    14-5-6-15(25(35)30-19-10-
    17(26)9-18(27)11-19)8-21(
    14)31-23-20-13-29-34(2)24
    (20)33-22(32-23)16-4-3-7-
    28-12-16/h3-13H,1-2H3,(H,
    30,35)(H,31,32,33);
    MTFBPWRBMAVOLM-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(
    =O)Nc5cc(cc(c5)Cl)Cl; Cn1ncc2c(Nc3cc(ccc
    3C)C(=O)Nc4cc(Cl)cc(Cl)c4)nc(nc12)c5cccn
    c5    		 ~{N}-[3,5-bis(chloranyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
    33969
    QTY    		 4 C32 H48 N10 O16 InChI=1S/C32H48N10O16/c43
    -9-17-23(49)25(51)27(53)3
    1(57-17)35-21(47)3-1-19(4
    5)33-5-13-7-41(39-37-13)1
    5-11-55-30-16(12-56-29(15
    )30)42-8-14(38-40-42)6-34
    -20(46)2-4-22(48)36-32-28
    (54)26(52)24(50)18(10-44)
    58-32/h7-8,15-18,23-32,43
    -44,49-54H,1-6,9-12H2,(H,
    33,45)(H,34,46)(H,35,47)(
    H,36,48)/t15-,16-,17+,18+
    ,23-,24-,25-,26-,27+,28+,
    29+,30+,31+,32+/m0/s1;
    WUNJKQMXDITVGU-ADJUJXGJSA-N    		 C1(C(C(O)C(O)C(O1)CO)O)NC(=O)CCC(NCc2nnn
    (c2)C3COC6C3OCC6n4nnc(c4)CNC(=O)CCC(NC5O
    C(CO)C(C(C5O)O)O)=O)=O; c1c(nnn1C2COC3C2
    OCC3n4cc(nn4)CNC(=O)CCC(=O)NC5C(C(C(C(O5
    )CO)O)O)O)CNC(=O)CCC(=O)NC6C(C(C(C(O6)CO
    )O)O)O; OC[CH]1O[CH](NC(=O)CCC(=O)NCc2cn
    (nn2)[CH]3CO[CH]4[CH](CO[CH]34)n5cc(CNC(
    =O)CCC(=O)N[CH]6O[CH](CO)[CH](O)[CH](O)[
    CH]6O)nn5)[CH](O)[CH](O)[CH]1O; OC[C@H]1
    O[C@@H](NC(=O)CCC(=O)NCc2cn(nn2)[C@H]3CO
    [C@@H]4[C@H](CO[C@H]34)n5cc(CNC(=O)CCC(=
    O)N[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H
    ]6O)nn5)[C@H](O)[C@@H](O)[C@H]1O; c1c(nn
    n1[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n4cc(nn4
    )CNC(=O)CCC(=O)N[C@H]5[C@@H]([C@H]([C@H]
    ([C@H](O5)CO)O)O)O)CNC(=O)CCC(=O)N[C@H]6
    [C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O    		 N-[[1-[(3S,3aR,6S,6aR)-6-[4-[[[4-[[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-4-oxidanylidene-butanoyl]amino]methyl]-1,2,3-triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1,2,3-triazol-4-yl]methyl]-N'-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]butanediamide
    33970
    QTZ    		 0 C37 H61 N O13 InChI=1S/C37H61NO13/c1-11
    -27-37(43,18-46-36-33(45-
    10)32(44-9)29(41)23(6)48-
    36)34-26(49-34)14-13-25(3
    9)20(3)16-21(4)31(19(2)12
    -15-28(40)50-27)51-35-30(
    42)24(38(7)8)17-22(5)47-3
    5/h12-15,19-24,26-27,29-3
    6,41-43H,11,16-18H2,1-10H
    3/b14-13+,15-12+/t19-,20+
    ,21-,22+,23+,24-,26+,27+,
    29+,30+,31+,32+,33+,34-,3
    5-,36+,37-/m0/s1;
    WWIDEZOUVSJVHS-LWQULZAOSA-N    		 CC[C@@H]1[C@]([C@@H]2[C@H](O2)/C=C/C(=O)
    [C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1
    )C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C
    )O)C)C)(CO[C@H]4[C@@H]([C@@H]([C@@H]([C@
    H](O4)C)O)OC)OC)O; CC[C@H]1OC(=O)/C=C/[C
    @H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C
    @H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C
    \[C@H]3O[C@@H]3[C@]1(O)CO[C@@H]4O[C@H](C
    )[C@@H](O)[C@@H](OC)[C@H]4OC; CCC1C(C2C(
    O2)C=CC(=O)C(CC(C(C(C=CC(=O)O1)C)OC3C(C(
    CC(O3)C)N(C)C)O)C)C)(COC4C(C(C(C(O4)C)O)
    OC)OC)O; CC[CH]1OC(=O)C=C[CH](C)[CH](O[C
    H]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[C
    H](C)C(=O)C=C[CH]3O[CH]3[C]1(O)CO[CH]4O[
    CH](C)[CH](O)[CH](OC)[CH]4OC    		 mycinamicin II;
    (1~{S},2~{S},3~{R},6~{E},8~{S},9~{S},10~{S},12~{R},14~{E},16~{R})-2-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-9-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3-ethyl-8,10,12-trimethyl-2-oxidanyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
    33971
    QU0    		 4 C25 H34 N4 O4 S InChI=1S/C25H34N4O4S/c1-6
    -25(2,3)19-12-14-20(15-13
    -19)34(31,32)28-21(16-18-
    10-8-7-9-11-18)22(30)17-2
    3-26-24(27-33-23)29(4)5/h
    7-15,21-22,28,30H,6,16-17
    H2,1-5H3/t21-,22-/m0/s1;
    MDDQVOFJDJRHHJ-VXKWHMMOSA-N    		 CCC(C)(C)c1ccc(cc1)S(=O)(=O)N[C@@H](Cc2c
    cccc2)[C@H](Cc3nc(no3)N(C)C)O; CCC(C)(C)
    c1ccc(cc1)[S](=O)(=O)N[CH](Cc2ccccc2)[CH
    ](O)Cc3onc(n3)N(C)C; CCC(C)(C)c1ccc(cc1)
    [S](=O)(=O)N[C@@H](Cc2ccccc2)[C@@H](O)Cc
    3onc(n3)N(C)C; CCC(C)(C)c1ccc(cc1)S(=O)(
    =O)NC(Cc2ccccc2)C(Cc3nc(no3)N(C)C)O; CN(
    C)c1nc(CC(O)C(Cc2ccccc2)NS(=O)(=O)c2ccc(
    cc2)C(C)(C)CC)on1    		 N-{(2S,3S)-4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-3-hydroxy-1-phenylbutan-2-yl}-4-(2-methylbutan-2-yl)benzene-1-sulfonamide
    33972
    QU2    		 0 C37 H61 N O12 InChI=1S/C37H61NO12/c1-11
    -27-24(18-45-37-35(44-10)
    34(43-9)30(41)23(6)47-37)
    33-28(49-33)14-13-26(39)2
    0(3)16-21(4)32(19(2)12-15
    -29(40)48-27)50-36-31(42)
    25(38(7)8)17-22(5)46-36/h
    12-15,19-25,27-28,30-37,4
    1-42H,11,16-18H2,1-10H3/b
    14-13+,15-12+/t19-,20+,21
    -,22+,23+,24+,25-,27+,28+
    ,30+,31+,32+,33+,34+,35+,
    36-,37+/m0/s1;
    QABCJBNUVVMWAL-QBPANRIESA-N    		 CCC1C(C2C(O2)C=CC(=O)C(CC(C(C(C=CC(=O)O1
    )C)OC3C(C(CC(O3)C)N(C)C)O)C)C)COC4C(C(C(
    C(O4)C)O)OC)OC; CC[C@@H]1[C@H]([C@@H]2[C
    @H](O2)/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([
    C@H](/C=C/C(=O)O1)C)O[C@H]3[C@@H]([C@H](
    C[C@H](O3)C)N(C)C)O)C)C)CO[C@H]4[C@@H]([
    C@@H]([C@@H]([C@H](O4)C)O)OC)OC; CC[C@H]
    1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H
    ](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@
    H](C)C(=O)\C=C\[C@H]3O[C@@H]3[C@@H]1CO[C
    @@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4O
    C; CC[CH]1OC(=O)C=C[CH](C)[CH](O[CH]2O[C
    H](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C
    (=O)C=C[CH]3O[CH]3[CH]1CO[CH]4O[CH](C)[C
    H](O)[CH](OC)[CH]4OC    		 mycinamicin I;
    (1~{R},2~{R},3~{R},6~{E},8~{S},9~{S},10~{S},12~{R},14~{E},16~{R})-2-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-9-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3-ethyl-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
    33973
    QU3    		 1 C13 H15 N5 O4 S InChI=1S/C13H15N5O4S/c1-1
    5-23(20,21)11-4-8(7-22-11
    )12(19)18-3-2-10-9(6-18)5
    -16-13(14)17-10/h4-5,7,15
    H,2-3,6H2,1H3,(H2,14,16,1
    7);
    IPBSEFPXJIGJOL-UHFFFAOYSA-N    		 CNS(=O)(=O)c1cc(co1)C(=O)N2CCc3c(cnc(n3)
    N)C2; CN[S](=O)(=O)c1occ(c1)C(=O)N2CCc3n
    c(N)ncc3C2; O=C(c1coc(c1)S(=O)(=O)NC)N1C
    c2cnc(N)nc2CC1    		 4-(2-amino-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carbonyl)-N-methylfuran-2-sulfonamide
    33974
    QU4
    CHEMBL275938
    ZINC000003833863    		 1 C22 H14 O9 InChI=1S/C22H14O9/c23-16-
    4-1-10(7-13(16)20(26)27)1
    9(11-2-5-17(24)14(8-11)21
    (28)29)12-3-6-18(25)15(9-
    12)22(30)31/h1-9,23-24H,(
    H,26,27)(H,28,29)(H,30,31
    );
    GIXWDMTZECRIJT-UHFFFAOYSA-N    		 OC(=O)c1cc(ccc1O)C(c2ccc(O)c(c2)C(O)=O)=
    C3C=CC(=O)C(=C3)C(O)=O; OC(=O)c1cc(ccc1O
    )C(\c2ccc(O)c(c2)C(O)=O)=C3/C=CC(=O)C(=C
    3)C(O)=O; c1cc(c(cc1C(=C2C=CC(=O)C(=C2)C
    (=O)O)c3ccc(c(c3)C(=O)O)O)C(=O)O)O; c1c(
    O)c(cc(c1)/C(c2ccc(c(c2)C(O)=O)O)=C3/C=C
    C(C(=C3)C(O)=O)=O)C(O)=O    		 3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid);
    Aurintricarboxylic acid
    33975
    QU5    		 2 C7 H10 O S InChI=1S/C7H10OS/c1-8-6-2
    -4-7(9)5-3-6/h2-7,9H,1H3/
    t6-,7+;
    ODGVEVKXIQCVID-KNVOCYPGSA-N    		 COC1C=CC(C=C1)S; CO[C@H]1C=C[C@@H](S)C=C
    1; CO[CH]1C=C[CH](S)C=C1    		 4-methoxycyclohexa-2,5-diene-1-thione
    33976
    QU6    		 1 C26 H23 N7 O2 InChI=1S/C26H23N7O2/c1-16
    -9-10-17(26(34)29-19-7-4-
    8-20(13-19)35-3)12-22(16)
    30-24-21-15-28-33(2)25(21
    )32-23(31-24)18-6-5-11-27
    -14-18/h4-15H,1-3H3,(H,29
    ,34)(H,30,31,32);
    AWTFDMFFAXABDI-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(
    =O)Nc5cccc(c5)OC; COc1cccc(NC(=O)c2ccc(C
    )c(Nc3nc(nc4n(C)ncc34)c5cccnc5)c2)c1    		 ~{N}-(3-methoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
    33977
    QU7
    CHEMBL5271417    		 1 C28 H34 O InChI=1S/C28H34O/c1-3-4-5
    -8-17-24-20-25-26(29)18-1
    9-28(25,21(2)22-13-9-6-10
    -14-22)27(24)23-15-11-7-1
    2-16-23/h6-7,9-16,25-26,2
    9H,2-5,8,17-20H2,1H3/t25-
    ,26+,28-/m1/s1;
    ZFXMYHPLTQTTFW-FULLSBAXSA-N    		 CCCCCCC1=C(c2ccccc2)[C@]3(CC[C@H](O)[C@H
    ]3C1)C(=C)c4ccccc4; CCCCCCC1=C([C@]2(CC[
    C@@H]([C@H]2C1)O)C(=C)c3ccccc3)c4ccccc4;
    CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](O)[CH]3
    C1)C(=C)c4ccccc4; C21CC(=C(C1(CCC2O)/C(c
    3ccccc3)=C)c4ccccc4)CCCCCC; CCCCCCC1=C(C
    2(CCC(C2C1)O)C(=C)c3ccccc3)c4ccccc4    		 (1S,3aS,6aS)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol;
    SS-RJW100
    33978
    QU8
    CHEMBL3252138
    ZINC000005916765    		 0 C8 H9 N O2 InChI=1S/C8H9NO2/c1-11-8-
    4-2-7(3-5-8)9-6-10/h2-6H,
    1H3,(H,9,10);
    SXEVZVMJNXOXIJ-UHFFFAOYSA-N    		 COc1ccc(cc1)NC=O; COc1ccc(NC=O)cc1 ~{N}-(4-methoxyphenyl)methanamide
    33979
    QU9    		 1 C29 H28 Cl N5 O3 InChI=1S/C29H28ClN5O3/c30
    -21-7-8-26-24(14-21)29(9-
    13-38-26,28(37)33-25-17-3
    2-16-20-4-1-2-6-23(20)25)
    15-27(36)35-11-3-5-22(35)
    18-34-12-10-31-19-34/h1-2
    ,4,6-8,10,12,14,16-17,19,
    22H,3,5,9,11,13,15,18H2,(
    H,33,37)/t22-,29+/m1/s1;
    BEMREGHUYXDNTR-MNNSJKJDSA-N    		 c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)C
    l)CC(=O)N5CCCC5Cn6ccnc6; Clc1ccc2OCC[C@@
    ](CC(=O)N3CCC[C@@H]3Cn4ccnc4)(C(=O)Nc5cn
    cc6ccccc56)c2c1; Clc1ccc2OCCC(CC(=O)N3CC
    CC3Cn3ccnc3)(c2c1)C(=O)Nc1cncc2ccccc21;
    c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(c
    c4)Cl)CC(=O)N5CCC[C@@H]5Cn6ccnc6; Clc1cc
    c2OCC[C](CC(=O)N3CCC[CH]3Cn4ccnc4)(C(=O)
    Nc5cncc6ccccc56)c2c1    		 (4S)-6-chloro-4-(2-{(2R)-2-[(1H-imidazol-1-yl)methyl]pyrrolidin-1-yl}-2-oxoethyl)-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33980
    QUA
    DB02566
    ZINC000006929734    		 0 C12 H13 N O4 InChI=1S/C12H13NO4/c1-6(1
    4)8-5-9(12(16)17)13-11-7(
    8)3-2-4-10(11)15/h2-3,5-6
    ,10,14-15H,4H2,1H3,(H,16,
    17)/t6-,10-/m0/s1;
    FCGZNXGKWUHBKD-WKEGUHRASA-N    		 CC(c1cc(nc2c1C=CCC2O)C(=O)O)O; O=C(O)c1n
    c2c(c(c1)C(O)C)C=CCC2O; C[CH](O)c1cc(nc2
    [CH](O)CC=Cc12)C(O)=O; C[C@H](O)c1cc(nc2
    [C@@H](O)CC=Cc12)C(O)=O; C[C@@H](c1cc(nc
    2c1C=CC[C@@H]2O)C(=O)O)O    		 8-HYDROXY-4-(1-HYDROXYETHYL)QUINOLINE-2-CARBOXYLIC ACID
    33981
    QUB
    ZINC000095920621    		 1 C13 H12 N2 O InChI=1S/C13H12N2O/c1-2-9
    -16-15-10-11-7-8-14-13-6-
    4-3-5-12(11)13/h2-8,10H,1
    ,9H2/b15-10+;
    QNCJWFLSMPZQBD-XNTDXEJSSA-N    		 C=CCON=Cc1ccnc2c1cccc2; O(\N=C\c1c2ccccc
    2ncc1)C\C=C; C=CCO/N=C/c1ccnc2c1cccc2; C
    =CCON=Cc1ccnc2ccccc12; C=CCO\N=C\c1ccnc2
    ccccc12    		 (E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine
    33982
    QUC    		 1 C14 H16 Cl N3 O4 S InChI=1S/C14H16ClN3O4S/c1
    -8-10(14(19)20)3-2-4-18(8
    )23(21,22)12-7-17-13-11(1
    2)5-9(15)6-16-13/h5-8,10H
    ,2-4H2,1H3,(H,16,17)(H,19
    ,20)/t8-,10+/m1/s1;
    USMKACAPCCXDJA-SCZZXKLOSA-N    		 CC1C(CCCN1S(=O)(=O)c2c[nH]c3c2cc(cn3)Cl)
    C(=O)O; C[CH]1[CH](CCCN1[S](=O)(=O)c2c[n
    H]c3ncc(Cl)cc23)C(O)=O; O=S(=O)(c1c[NH]c
    2ncc(Cl)cc21)N1CCCC(C(=O)O)C1C; C[C@@H]1
    [C@H](CCCN1S(=O)(=O)c2c[nH]c3c2cc(cn3)Cl
    )C(=O)O; C[C@@H]1[C@H](CCCN1[S](=O)(=O)c
    2c[nH]c3ncc(Cl)cc23)C(O)=O    		 (2R,3S)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-sulfonyl)-2-methylpiperidine-3-carboxylic acid
    33983
    QUD
    ZINC000058632538    		 1 C29 H37 N4 O2 InChI=1S/C29H36N4O2/c30-2
    9-32-26-17-16-25(35-24-14
    -8-3-9-15-24)18-23(26)20-
    33(29)27(21-10-4-1-5-11-2
    1)19-31-28(34)22-12-6-2-7
    -13-22/h3,8-9,14-18,20-22
    ,27,30H,1-2,4-7,10-13,19H
    2,(H,31,34)/p+1/t27-/m0/s
    1;
    JJSGXQVHJOYNEC-MHZLTWQESA-O    		 Nc1nc2ccc(Oc3ccccc3)cc2c[n+]1[CH](CNC(=O
    )C4CCCCC4)C5CCCCC5; Nc1nc2ccc(Oc3ccccc3)
    cc2c[n+]1[C@@H](CNC(=O)C4CCCCC4)C5CCCCC5
    ; O=C(NCC([n+]2cc3cc(Oc1ccccc1)ccc3nc2N)
    C4CCCCC4)C5CCCCC5; c1ccc(cc1)Oc2ccc3c(c2
    )c[n+](c(n3)N)C(CNC(=O)C4CCCCC4)C5CCCCC5
    ; c1ccc(cc1)Oc2ccc3c(c2)c[n+](c(n3)N)[C@
    @H](CNC(=O)C4CCCCC4)C5CCCCC5    		 2-AMINO-3-{(1R)-1-CYCLOHEXYL-2-[(CYCLOHEXYLCARBONYL)AMINO]ETHYL}-6-PHENOXYQUINAZOLIN-3-IUM
    33984
    QUE
    CHEMBL50
    DB04216
    ZINC000003869685    		 92 C15 H10 O7 InChI=1S/C15H10O7/c16-7-4
    -10(19)12-11(5-7)22-15(14
    (21)13(12)20)6-1-2-8(17)9
    (18)3-6/h1-5,16-19,21H;
    REFJWTPEDVJJIY-UHFFFAOYSA-N    		 Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3
    )O; c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O
    )O)O)O; O=C1c3c(OC(=C1O)c2ccc(O)c(O)c2)c
    c(O)cc3O    		 3,5,7,3',4'-PENTAHYDROXYFLAVONE;
    QUERCETIN
    33985
    QUF    		 1 C27 H19 F6 N7 O InChI=1S/C27H19F6N7O/c1-1
    4-5-6-15(25(41)36-19-10-1
    7(26(28,29)30)9-18(11-19)
    27(31,32)33)8-21(14)37-23
    -20-13-35-40(2)24(20)39-2
    2(38-23)16-4-3-7-34-12-16
    /h3-13H,1-2H3,(H,36,41)(H
    ,37,38,39);
    VIKHFAMUADDHTH-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(
    =O)Nc5cc(cc(c5)C(F)(F)F)C(F)(F)F; Cn1ncc
    2c(Nc3cc(ccc3C)C(=O)Nc4cc(cc(c4)C(F)(F)F
    )C(F)(F)F)nc(nc12)c5cccnc5    		 ~{N}-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
    33986
    QUG    		 1 C12 H15 N5 O3 InChI=1S/C12H15N5O3/c13-1
    2-16-10-8(11(20)17-12)5(4
    -15-10)3-14-6-1-2-7(18)9(
    6)19/h1-2,4,6-7,9,14,18-1
    9H,3H2,(H4,13,15,16,17,20
    )/t6-,7-,9-/m0/s1;
    WYROLENTHWJFLR-ZKWXMUAHSA-N    		 c1c(c2c([nH]1)NC(=NC2=O)N)CNC3C=CC(C3O)O
    ; c1c(c2c([nH]1)NC(=NC2=O)N)CN[C@H]3C=C[
    C@@H]([C@H]3O)O; N1=C(Nc3c(C1=O)c(CNC2C(
    O)C(C=C2)O)cn3)N; NC1=NC(=O)c2c(CN[CH]3C
    =C[CH](O)[CH]3O)c[nH]c2N1; NC1=NC(=O)c2c
    (CN[C@H]3C=C[C@H](O)[C@H]3O)c[nH]c2N1    		 2-amino-5-({[(1S,4S,5S)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one;
    Queuine
    33987
    QUH
    ZINC000584905662    		 1 C20 H33 N3 O16 P2 InChI=1S/C20H33N3O16P2/c1
    -8-6-23(20(30)22-18(8)29)
    14-5-11(25)12(37-14)7-35-
    40(31,32)39-41(33,34)38-1
    9-17(28)15(16(27)10(3)36-
    19)21-13(26)4-9(2)24/h6,9
    -12,14-17,19,24-25,27-28H
    ,4-5,7H2,1-3H3,(H,21,26)(
    H,31,32)(H,33,34)(H,22,29
    ,30)/t9-,10-,11+,12-,14-,
    15+,16-,17-,19-/m1/s1;
    SFDGKYQEVYNQBU-VTFQMSFESA-N    		 C[C@@H](O)CC(=O)N[C@H]1[C@H](O)[C@@H](C)
    O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C
    @H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@@H]1
    O; CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C
    (CC(O2)N3C=C(C(=O)NC3=O)C)O)O)NC(=O)CC(C
    )O)O; C[CH](O)CC(=O)N[CH]1[CH](O)[CH](C)
    O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]
    (C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH]1O; C[C@
    @H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O
    )OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=
    C(C(=O)NC3=O)C)O)O)NC(=O)C[C@@H](C)O)O
    33988
    QUI
    CHEMBL151797
    ZINC000000158579    		 2 C9 H6 N2 O2 InChI=1S/C9H6N2O2/c12-9(1
    3)8-5-10-6-3-1-2-4-7(6)11
    -8/h1-5H,(H,12,13);
    UPUZGXILYFKSGE-UHFFFAOYSA-N    		 c1ccc2c(c1)ncc(n2)C(=O)O; OC(=O)c1cnc2cc
    ccc2n1; O=C(O)c1nc2ccccc2nc1    		 2-CARBOXYQUINOXALINE
    33989
    QUJ
    ZINC000222665511    		 3 C14 H16 N2 O3 InChI=1S/C14H16N2O3/c1-8(
    2)7-19-12-6-11(14(17)18)1
    6-13-9(12)4-3-5-10(13)15/
    h3-6,8H,7,15H2,1-2H3,(H,1
    7,18);
    UQMUZAYVJKDBFB-UHFFFAOYSA-N    		 CC(C)COc1cc(nc2c1cccc2N)C(=O)O; CC(C)COc
    1cc(nc2c(N)cccc12)C(O)=O    		 8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic acid
    33990
    QUK
    ZINC000584905661    		 8 C13 H15 N3 O3 InChI=1S/C13H15N3O3/c14-5
    -2-6-19-11-7-10(13(17)18)
    16-12-8(11)3-1-4-9(12)15/
    h1,3-4,7H,2,5-6,14-15H2,(
    H,17,18);
    QGMHWPPZJKLYHR-UHFFFAOYSA-N    		 c1cc2c(cc(nc2c(c1)N)C(=O)O)OCCCN; NCCCOc
    1cc(nc2c(N)cccc12)C(O)=O    		 8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid
    33991
    QUL
    CHEMBL222252
    ZINC000040584616    		 0 C21 H24 N4 InChI=1S/C21H24N4/c1-3-25
    (4-2)14-13-22-19-15-9-5-7
    -11-17(15)23-20-16-10-6-8
    -12-18(16)24-21(19)20/h5-
    12,24H,3-4,13-14H2,1-2H3,
    (H,22,23);
    BWWJYRDFOAYKCH-UHFFFAOYSA-N    		 CCN(CC)CCNc1c2ccccc2nc3c1[nH]c4c3cccc4;
    n2c1ccccc1c(c4c2c3ccccc3n4)NCCN(CC)CC; C
    CN(CC)CCNc1c2[nH]c3ccccc3c2nc4ccccc14    		 N,N-diethyl-N'-(10H-indolo[3,2-b]quinolin-11-yl)ethane-1,2-diamine
    33992
    QUM
    ZINC000004404007    		 4 C23 H28 Cl3 N3 O InChI=1S/C23H28Cl3N3O/c1-
    16(4-3-11-29(12-9-24)13-1
    0-25)27-23-19-7-5-17(26)1
    4-22(19)28-21-8-6-18(30-2
    )15-20(21)23/h5-8,14-16H,
    3-4,9-13H2,1-2H3,(H,27,28
    )/t16-/m0/s1;
    UKOBAUFLOGFCMV-INIZCTEOSA-N    		 COc1ccc2Nc3cc(Cl)ccc3C(=N[C@@H](C)CCCN(C
    CCl)CCCl)c2c1; CC(CCCN(CCCl)CCCl)N=C1c2c
    cc(cc2Nc3c1cc(cc3)OC)Cl; C[C@@H](CCCN(CC
    Cl)CCCl)/N=C\1/c2ccc(cc2Nc3c1cc(cc3)OC)C
    l; ClCCN(CCCl)CCCC(/N=C2\c1c(ccc(OC)c1)N
    c3c2ccc(Cl)c3)C; COc1ccc2Nc3cc(Cl)ccc3C(
    =N[CH](C)CCCN(CCCl)CCCl)c2c1    		 QUINACRINE MUSTARD;
    N-{(1S)-4-[BIS(2-CHLOROETHYL)AMINO]-1-METHYLBUTYL}-N-(6-CHLORO-2-METHOXY-9-ACRIDINYL)AMINE
    33993
    QUN
    ZINC000018847040    		 1 C23 H30 Cl N3 O InChI=1S/C23H30ClN3O/c1-5
    -27(6-2)13-7-8-16(3)25-23
    -19-11-9-17(24)14-22(19)2
    6-21-12-10-18(28-4)15-20(
    21)23/h9-12,14-16H,5-8,13
    H2,1-4H3,(H,25,26)/t16-/m
    1/s1;
    GPKJTRJOBQGKQK-MRXNPFEDSA-N    		 Clc2ccc1c(c3c(nc1c2)ccc(OC)c3)NC(C)CCCN(
    CC)CC; CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc
    (cc3)OC)Cl; CCN(CC)CCC[CH](C)Nc1c2ccc(Cl
    )cc2nc3ccc(OC)cc13; CCN(CC)CCC[C@@H](C)N
    c1c2ccc(Cl)cc2nc3ccc(OC)cc13; CCN(CC)CCC
    [C@@H](C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl    		 QUINACRINE;
    6-CHLORO-9-[[4-(DIETHYLAMINO)-1-METHYLBUTYL]AMINO]-2-METHOXYACRIDINE
    33994
    QUO
    ZINC000058660644    		 0 C17 H26 N5 O10 P InChI=1S/C17H26N5O10P/c18
    -17-20-14-10(15(27)21-17)
    6(3-19-7-1-2-8(23)11(7)24
    )4-22(14)16-13(26)12(25)9
    (32-16)5-31-33(28,29)30/h
    4,7-9,11-13,16,19,23-26H,
    1-3,5H2,(H2,28,29,30)(H3,
    18,20,21,27)/t7-,8-,9-,11
    +,12-,13-,16-/m1/s1;
    VYTHZZVQRUCDCO-LXGXKJLISA-N    		 NC1=Nc2n(cc(CN[C@@H]3CC[C@@H](O)[C@H]3O)
    c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C
    @@H](O)[C@H]4O; c1c(c2c(n1C3C(C(C(O3)COP
    (=O)(O)O)O)O)N=C(NC2=O)N)CNC4CCC(C4O)O;
    NC1=Nc2n(cc(CN[CH]3CC[CH](O)[CH]3O)c2C(=
    O)N1)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH
    ]4O; O=C1c2c(N=C(N)N1)n(cc2CNC3CCC(O)C3O
    )C4OC(C(O)C4O)COP(=O)(O)O; c1c(c2c(n1[C@
    H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)
    O)N=C(NC2=O)N)CN[C@@H]4CC[C@H]([C@H]4O)O    		 2-AMINO-7-DEAZA-(2'',3''-DIHYDROXY-CYCLOPENTYLAMINO)-GUANOSINE-5'-MONOPHOSPHATE
    33995
    QUP
    CHEMBL3403542
    ZINC000263620690    		 1 C18 H14 Cl N5 O InChI=1S/C18H14ClN5O/c1-1
    1-4-5-13(19)8-15(11)23-9-
    12(7-16(23)18(20)25)17-14
    -3-2-6-24(14)22-10-21-17/
    h2-10H,1H3,(H2,20,25);
    LCPNDRXSKAUPSE-UHFFFAOYSA-N    		 Cc1ccc(cc1n2cc(cc2C(=O)N)c3c4cccn4ncn3)C
    l; Clc1cc(c(cc1)C)n4c(C(=O)N)cc(c2ncnn3c
    ccc23)c4; Cc1ccc(Cl)cc1n2cc(cc2C(N)=O)c3
    ncnn4cccc34    		 1-(5-chloro-2-methylphenyl)-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yl)-1H-pyrrole-2-carboxamide
    33996
    QUQ    		 2 C21 H18 Cl N3 O2 InChI=1S/C21H18ClN3O2/c1-
    13(26)25-11-15-6-7-16(22)
    8-18(15)19(12-25)21(27)24
    -20-10-23-9-14-4-2-3-5-17
    (14)20/h2-10,19H,11-12H2,
    1H3,(H,24,27)/t19-/m1/s1;
    VTQUGRCHBZGAGI-LJQANCHMSA-N    		 CC(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2c
    cccc21; CC(=O)N1C[CH](C(=O)Nc2cncc3ccccc
    23)c4cc(Cl)ccc4C1; CC(=O)N1Cc2ccc(cc2C(C
    1)C(=O)Nc3cncc4c3cccc4)Cl; CC(=O)N1C[C@@
    H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1;
    CC(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc
    4c3cccc4)Cl    		 (4S)-2-acetyl-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    33997
    QUR    		 1 C14 H14 N2 O5 InChI=1S/C14H14N2O5/c1-7-
    5-16(6-9(7)13(18)19)12(17
    )8-3-2-4-10-11(8)21-14(20
    )15-10/h2-4,7,9H,5-6H2,1H
    3,(H,15,20)(H,18,19)/t7-,
    9-/m0/s1;
    TZMSGRKICMJVLM-CBAPKCEASA-N    		 C[CH]1CN(C[CH]1C(O)=O)C(=O)c2cccc3NC(=O)
    Oc23; CC1CN(CC1C(=O)O)C(=O)c2cccc3c2OC(=
    O)N3; C[C@H]1CN(C[C@@H]1C(O)=O)C(=O)c2cc
    cc3NC(=O)Oc23; C[C@H]1CN(C[C@@H]1C(=O)O)
    C(=O)c2cccc3c2OC(=O)N3; O=C(O)C1CN(CC1C)
    C(=O)c1cccc2NC(=O)Oc12    		 (3R,4R)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid
    33998
    QUS
    CHEMBL279956
    DB02999
    ZINC000000897456    		 59 C5 H7 N3 O5 InChI=1S/C5H7N3O5/c6-2(3(
    9)10)1-8-4(11)7-5(12)13-8
    /h2H,1,6H2,(H,9,10)(H,7,1
    1,12)/t2-/m0/s1;
    ASNFTDCKZKHJSW-REOHCLBHSA-N    		 N[CH](CN1OC(=O)NC1=O)C(O)=O; C(C(C(=O)O)
    N)N1C(=O)NC(=O)O1; O=C1NC(=O)ON1CC(N)C(=
    O)O; C([C@@H](C(=O)O)N)N1C(=O)NC(=O)O1;
    N[C@@H](CN1OC(=O)NC1=O)C(O)=O    		 (S)-2-AMINO-3-(3,5-DIOXO-[1,2,4]OXADIAZOLIDIN-2-YL)-PROPIONIC ACID;
    QUISQUALATE
    33999
    QUU    		 1 C26 H20 F3 N7 O InChI=1S/C26H20F3N7O/c1-1
    5-8-9-19(32-25(37)16-5-3-
    7-18(11-16)26(27,28)29)12
    -21(15)33-23-20-14-31-36(
    2)24(20)35-22(34-23)17-6-
    4-10-30-13-17/h3-14H,1-2H
    3,(H,32,37)(H,33,34,35);
    QPABVIZUHZJQCR-UHFFFAOYSA-N    		 Cn1ncc2c(Nc3cc(NC(=O)c4cccc(c4)C(F)(F)F)
    ccc3C)nc(nc12)c5cccnc5; Cc1ccc(cc1Nc2c3c
    nn(c3nc(n2)c4cccnc4)C)NC(=O)c5cccc(c5)C(
    F)(F)F    		 ~{N}-[4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
    34000
    QUV    		 2 C61 H107 N3 O9 InChI=1S/C61H107N3O9/c1-3
    -5-7-9-11-13-15-17-18-19-
    20-21-22-23-24-25-26-27-2
    9-31-33-35-37-46-55(66)63
    -52(56(67)53(65)45-36-34-
    32-30-28-16-14-12-10-8-6-
    4-2)48-72-60-59(70)58(69)
    57(68)54(73-60)47-62-61(7
    1)64-51-44-40-42-49-41-38
    -39-43-50(49)51/h38-44,52
    -54,56-60,65,67-70H,3-37,
    45-48H2,1-2H3,(H,63,66)(H
    2,62,64,71)/t52-,53+,54+,
    56-,57-,58-,59+,60-/m0/s1;
    LYMLSPSPEXPNPQ-DBQLOCGYSA-N    		 O=C(Nc2c1ccccc1ccc2)NCC3OC(OCC(NC(=O)CCC
    CCCCCCCCCCCCCCCCCCCCCC)C(O)C(O)CCCCCCCCC
    CCCCC)C(O)C(O)C3O; CCCCCCCCCCCCCCCCCCCCC
    CCCCC(=O)NC(COC1C(C(C(C(O1)CNC(=O)Nc2ccc
    c3c2cccc3)O)O)O)C(C(CCCCCCCCCCCCCC)O)O;
    CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO
    [C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CNC(=
    O)Nc2cccc3c2cccc3)O)O)O)[C@@H]([C@@H](CC
    CCCCCCCCCCCC)O)O; CCCCCCCCCCCCCCCCCCCCCC
    CCCC(=O)N[C@@H](CO[C@H]1O[C@H](CNC(=O)Nc
    2cccc3ccccc23)[C@H](O)[C@H](O)[C@H]1O)[C
    @H](O)[C@H](O)CCCCCCCCCCCCCC; CCCCCCCCCC
    CCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](C
    NC(=O)Nc2cccc3ccccc23)[CH](O)[CH](O)[CH]
    1O)[CH](O)[CH](O)CCCCCCCCCCCCCC    		 N-[(2S,3S,4R)-1-({6-deoxy-6-[(naphthalen-1-ylcarbamoyl)amino]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
    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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