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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 show 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).
  • 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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