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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    34801
    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
    34802
    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
    34803
    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
    34804
    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
    34805
    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
    34806
    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
    34807
    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
    34808
    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
    34809
    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
    34810
    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
    34811
    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
    34812
    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
    34813
    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
    34814
    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
    34815
    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
    34816
    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
    34817
    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
    34818
    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
    34819
    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
    34820
    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
    34821
    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
    34822
    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
    34823
    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
    34824
    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
    34825
    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
    34826
    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
    34827
    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
    34828
    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
    34829
    QTR    		 0 O InChI=1/H2O/h1H2;
    XLYOFNOQVPJJNP-UHFFFAOYAF    		 O; [O] OXYGEN OF QUINONE
    34830
    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
    34831
    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
    34832
    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
    34833
    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
    34834
    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
    34835
    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
    34836
    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
    34837
    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
    34838
    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
    34839
    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
    34840
    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
    34841
    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
    34842
    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
    34843
    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
    34844
    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
    34845
    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
    34846
    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
    34847
    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
    34848
    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
    34849
    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
    34850
    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
    34851
    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
    34852
    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
    34853
    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
    34854
    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
    34855
    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
    34856
    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
    34857
    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
    34858
    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
    34859
    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
    34860
    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
    34861
    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
    34862
    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
    34863
    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
    34864
    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
    34865
    QUS
    CHEMBL279956
    DB02999
    ZINC000000897456    		 73 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
    34866
    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
    34867
    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
    34868
    QUW
    CHEMBL4101122
    ZINC000263620641    		 2 C21 H22 F2 N4 O4 InChI=1S/C21H22F2N4O4/c22
    -14-6-5-13(16(23)9-14)11-
    26-20(29)17-18(24)15-8-12
    (4-2-1-3-7-28)10-25-19(15
    )27(31)21(17)30/h5-6,8-10
    ,28,31H,1-4,7,11,24H2,(H,
    26,29);
    KDSNFIUIIYYHGI-UHFFFAOYSA-N    		 c1cc(c(cc1F)F)CNC(=O)C2=C(c3cc(cnc3N(C2=
    O)O)CCCCCO)N; NC1=C(C(=O)NCc2ccc(F)cc2F)
    C(=O)N(O)c3ncc(CCCCCO)cc13    		 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-(5-oxidanylpentyl)-1,8-naphthyridine-3-carboxamide
    34869
    QUX
    CHEMBL450129
    ZINC000087530705    		 4 C51 H101 N O8 InChI=1S/C51H101NO8/c1-3-
    5-7-9-11-13-15-17-18-19-2
    0-21-22-23-24-25-26-27-29
    -31-33-35-37-39-47(55)52-
    43(40-41-45-49(57)51(59)5
    0(58)46(42-53)60-45)48(56
    )44(54)38-36-34-32-30-28-
    16-14-12-10-8-6-4-2/h43-4
    6,48-51,53-54,56-59H,3-42
    H2,1-2H3,(H,52,55)/t43-,4
    4+,45+,46+,48-,49-,50-,51
    +/m0/s1;
    BNYLLEHBKIGJHB-XHSUSRKPSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CC[C
    H]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)
    [CH](O)CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCC
    CCCCCCCCC(=O)N[C@@H](CC[C@@H]1[C@@H]([C@
    H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H]
    (CCCCCCCCCCCCCC)O)O; CCCCCCCCCCCCCCCCCCC
    CCCCCCC(=O)N[C@@H](CC[C@H]1O[C@H](CO)[C@
    H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCC
    CCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCCCC(
    =O)NC(CCC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCC
    CCCCCCCC)O)O    		 N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide
    34870
    QUY
    CHEMBL1738881
    ZINC000150345270    		 2 C57 H104 N2 O9 InChI=1S/C57H104N2O9/c1-3
    -5-7-9-11-13-15-17-18-19-
    20-21-22-23-24-25-26-27-2
    9-31-33-35-40-44-50(61)59
    -48(51(62)49(60)43-39-34-
    32-30-28-16-14-12-10-8-6-
    4-2)46-67-57-54(65)52(63)
    53(64)55(68-57)56(66)58-4
    5-47-41-37-36-38-42-47/h3
    6-38,41-42,48-49,51-55,57
    ,60,62-65H,3-35,39-40,43-
    46H2,1-2H3,(H,58,66)(H,59
    ,61)/t48-,49+,51-,52-,53+
    ,54+,55-,57-/m0/s1;
    VILJJKVIHWALNM-YERUKUFISA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO
    [C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(
    =O)NCc2ccccc2)[C@H](O)[C@H](O)CCCCCCCCCC
    CCCC; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@
    @H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1
    )C(=O)NCc2ccccc2)O)O)O)[C@@H]([C@@H](CCC
    CCCCCCCCCCC)O)O; CCCCCCCCCCCCCCCCCCCCCCC
    CCC(=O)N[CH](CO[CH]1O[CH]([CH](O)[CH](O)
    [CH]1O)C(=O)NCc2ccccc2)[CH](O)[CH](O)CCC
    CCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCCCC(
    =O)NC(COC1C(C(C(C(O1)C(=O)NCc2ccccc2)O)O
    )O)C(C(CCCCCCCCCCCCCC)O)O    		 (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxy-octadecoxy]-3,4,5-trihydroxy-N-(phenylmethyl)oxane-2-carboxamide
    34871
    QUZ
    CHEMBL301359
    ZINC000000160344    		 2 C8 H6 N2 InChI=1S/C8H6N2/c1-2-4-8-
    7(3-1)5-9-6-10-8/h1-6H;
    JWVCLYRUEFBMGU-UHFFFAOYSA-N    		 c1ccc2c(c1)cncn2; n2c1c(cccc1)cnc2; c1cc
    c2ncncc2c1    		 quinazoline
    34872
    QV0    		 2 C22 H19 Cl N2 O2 InChI=1S/C22H19ClN2O2/c23
    -16-6-7-20-18(12-16)22(9-
    11-27-20)8-3-10-25(21(22)
    26)19-14-24-13-15-4-1-2-5
    -17(15)19/h1-2,4-7,12-14H
    ,3,8-11H2/t22-/m1/s1;
    SVWQDFXKODKDNW-JOCHJYFZSA-N    		 Clc1ccc2OCCC3(CCCN(C3=O)c3cncc4ccccc43)c
    2c1; Clc1ccc2OCC[C]3(CCCN(C3=O)c4cncc5cc
    ccc45)c2c1; c1ccc2c(c1)cncc2N3CCC[C@@]4(
    C3=O)CCOc5c4cc(cc5)Cl; Clc1ccc2OCC[C@]3(
    CCCN(C3=O)c4cncc5ccccc45)c2c1; c1ccc2c(c
    1)cncc2N3CCCC4(C3=O)CCOc5c4cc(cc5)Cl    		 (3'R)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-piperidin]-2'-one
    34873
    QV1    		 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-/m1/s1;
    TZMSGRKICMJVLM-VXNVDRBHSA-N    		 C[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c2cccc3c2O
    C(=O)N3; C[CH]1CN(C[CH]1C(O)=O)C(=O)c2cc
    cc3NC(=O)Oc23; CC1CN(CC1C(=O)O)C(=O)c2cc
    cc3c2OC(=O)N3; C[C@@H]1CN(C[C@H]1C(O)=O)
    C(=O)c2cccc3NC(=O)Oc23; O=C(O)C1CN(CC1C)
    C(=O)c1cccc2NC(=O)Oc12    		 (3S,4S)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid
    34874
    QV2
    CHEMBL1347128
    ZINC000006498864    		 7 C19 H20 N4 O2 InChI=1S/C19H20N4O2/c24-1
    4-8-5-7-13-16(14)19(10-3-
    4-11-19)23-17(20-13)22-18
    -21-12-6-1-2-9-15(12)25-1
    8/h1-2,6,9H,3-5,7-8,10-11
    H2,(H2,20,21,22,23);
    FDNVTCDQGOVLPM-UHFFFAOYSA-N    		 O=C1CCCC2=C1C3(CCCC3)N=C(N2)Nc4oc5ccccc5
    n4; c1ccc2c(c1)nc(o2)NC3=NC4(CCCC4)C5=C(
    N3)CCCC5=O    		 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one
    34875
    QV3    		 1 C26 H21 Cl F4 N6 O4 InChI=1S/C26H21ClF4N6O4/c
    1-3-19(25(40)33-14-5-6-15
    (24(32)39)18(28)9-14)36-1
    1-21(41-2)17(10-23(36)38)
    16-8-13(27)4-7-20(16)37-1
    2-22(34-35-37)26(29,30)31
    /h4-12,19H,3H2,1-2H3,(H2,
    32,39)(H,33,40)/t19-/m0/s
    1;
    XYWIPYBIIRTJMM-IBGZPJMESA-N    		 CCC(C(=O)Nc1ccc(c(c1)F)C(=O)N)N2C=C(C(=C
    C2=O)c3cc(ccc3n4cc(nn4)C(F)(F)F)Cl)OC; C
    C[C@@H](C(=O)Nc1ccc(c(c1)F)C(=O)N)N2C=C(
    C(=CC2=O)c3cc(ccc3n4cc(nn4)C(F)(F)F)Cl)O
    C; CC[C@H](N1C=C(OC)C(=CC1=O)c2cc(Cl)ccc
    2n3cc(nn3)C(F)(F)F)C(=O)Nc4ccc(C(N)=O)c(
    F)c4; CC[CH](N1C=C(OC)C(=CC1=O)c2cc(Cl)c
    cc2n3cc(nn3)C(F)(F)F)C(=O)Nc4ccc(C(N)=O)
    c(F)c4    		 4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide;
    Asundexian
    34876
    QV4
    ZINC000263621053    		 1 C31 H53 N O23 InChI=1S/C31H53NO23/c1-7-
    13(16(39)21(44)28(48)49-7
    )32-9-2-8(3-33)25(18(41)1
    4(9)37)53-30-23(46)19(42)
    27(11(5-35)51-30)55-31-24
    (47)20(43)26(12(6-36)52-3
    1)54-29-22(45)17(40)15(38
    )10(4-34)50-29/h2,7,9-48H
    ,3-6H2,1H3/t7-,9+,10-,11-
    ,12-,13-,14+,15-,16+,17+,
    18-,19-,20-,21-,22-,23-,2
    4-,25-,26-,27-,28+,29-,30
    -,31-/m1/s1;
    SPMGVWYYOZMEBD-NPPSNIQKSA-N    		 C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1
    N[C@H]2C=C(CO)[C@@H](O[C@H]3O[C@H](CO)[C
    @@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@
    H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[
    C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O;
    C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N[CH]2C
    =C(CO)[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[C
    H](CO)[CH](O[CH]5O[CH](CO)[CH](O)[CH](O)
    [CH]5O)[CH](O)[CH]4O)[CH](O)[CH]3O)[CH](
    O)[CH]2O; CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C
    (C2O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO
    )OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)CO; C[C@
    @H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)N[
    C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O[C@@H]3
    [C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4
    [C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5
    [C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)
    O)O)O)CO; O(C3C(OC(OC2C(=CC(NC1C(OC(O)C(
    O)C1O)C)C(O)C2O)CO)C(O)C3O)CO)C5OC(C(OC4
    OC(CO)C(O)C(O)C4O)C(O)C5O)CO    		 4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-{[alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose
    34877
    QV5
    CHEMBL4762949    		 1 C22 H24 Cl F N4 O2 InChI=1S/C22H24ClFN4O2/c1
    -12(2)30-19-9-13(28-7-5-2
    6-6-8-28)3-4-14(19)20-15-
    10-16(23)17(24)11-18(15)2
    7-21(20)22(25)29/h3-4,9-1
    2,26-27H,5-8H2,1-2H3,(H2,
    25,29);
    MOVJBOWCKBGZHU-UHFFFAOYSA-N    		 CC(C)Oc1cc(ccc1c2c([nH]c3cc(F)c(Cl)cc23)
    C(N)=O)N4CCNCC4; CC(C)Oc1cc(ccc1c2c3cc(c
    (cc3[nH]c2C(=O)N)F)Cl)N4CCNCC4    		 5-chloranyl-6-fluoranyl-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide
    34878
    QV6
    ZINC000066166424    		 1 C31 H28 N2 O8 S2 InChI=1S/C31H28N2O8S2/c1-
    15-12-16(2)25(42(36,37)38
    )14-24(15)32-22-10-11-23(
    27-26(22)29(34)20-8-6-7-9
    -21(20)30(27)35)33-28-17(
    3)13-18(4)31(19(28)5)43(3
    9,40)41/h6-14,32-33H,1-5H
    3,(H,36,37,38)(H,39,40,41
    );
    WWMZMGAHGSMSEO-UHFFFAOYSA-N    		 Cc1cc(C)c(cc1Nc2ccc(Nc3c(C)cc(C)c(c3C)[S
    ](O)(=O)=O)c4C(=O)c5ccccc5C(=O)c24)[S](O
    )(=O)=O; Cc1cc(c(cc1Nc2ccc(c3c2C(=O)c4cc
    ccc4C3=O)Nc5c(cc(c(c5C)S(=O)(=O)O)C)C)S(
    =O)(=O)O)C; O=S(=O)(O)c1cc(c(cc1C)C)Nc4c
    3C(=O)c2ccccc2C(=O)c3c(cc4)Nc5c(cc(c(c5C
    )S(=O)(=O)O)C)C    		 3-({4-[(2,4-dimethyl-5-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzenesulfonic acid
    34879
    QV7
    ZINC000169289742    		 7 C22 H16 N4 O13 S4 InChI=1S/C22H16N4O13S4/c2
    7-22-20(43(37,38)39)10-12
    -9-16(41(31,32)33)6-7-17(
    12)21(22)26-25-18-8-3-14(
    11-19(18)42(34,35)36)24-2
    3-13-1-4-15(5-2-13)40(28,
    29)30/h1-11,27H,(H,28,29,
    30)(H,31,32,33)(H,34,35,3
    6)(H,37,38,39)/b24-23+,26
    -25+;
    KMNTUASVUKNVJS-QSZPNPOGSA-N    		 c1cc(ccc1/N=N/c2ccc(c(c2)S(=O)(=O)O)/N=N
    /c3c4ccc(cc4cc(c3O)S(=O)(=O)O)S(=O)(=O)O
    )S(=O)(=O)O; c1cc(ccc1N=Nc2ccc(c(c2)S(=O
    )(=O)O)N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)O)S
    (=O)(=O)O)S(=O)(=O)O; O=S(=O)(O)c4ccc(/N
    =N/c3ccc(/N=N/c2c1c(cc(cc1)S(=O)(=O)O)cc
    (c2O)S(=O)(=O)O)c(c3)S(=O)(=O)O)cc4; Oc1
    c(cc2cc(ccc2c1N=Nc3ccc(cc3[S](O)(=O)=O)N
    =Nc4ccc(cc4)[S](O)(=O)=O)[S](O)(=O)=O)[S
    ](O)(=O)=O    		 3-hydroxy-4-[(E)-{2-sulfo-4-[(E)-(4-sulfophenyl)diazenyl]phenyl}diazenyl]naphthalene-2,7-disulfonic acid;
    Ponceau S
    34880
    QV8
    ZINC000066166427    		 1 C20 H13 N O5 S InChI=1S/C20H13NO5S/c22-1
    9-14-8-4-5-9-15(14)20(23)
    18-16(19)10-13(27(24,25)2
    6)11-17(18)21-12-6-2-1-3-
    7-12/h1-11,21H,(H,24,25,2
    6);
    AAKZMFOUEBXRTE-UHFFFAOYSA-N    		 O[S](=O)(=O)c1cc(Nc2ccccc2)c3C(=O)c4cccc
    c4C(=O)c3c1; c1ccc(cc1)Nc2cc(cc3c2C(=O)c
    4ccccc4C3=O)S(=O)(=O)O; O=S(=O)(O)c3cc2C
    (=O)c1ccccc1C(=O)c2c(c3)Nc4ccccc4    		 9,10-dioxo-4-(phenylamino)-9,10-dihydroanthracene-2-sulfonic acid;
    Acid blue 25
    34881
    QV9    		 2 C19 H15 Cl N2 O InChI=1S/C19H15ClN2O/c20-
    15-6-3-5-13(10-15)17-8-9-
    22(19(17)23)18-12-21-11-1
    4-4-1-2-7-16(14)18/h1-7,1
    0-12,17H,8-9H2/t17-/m1/s1;
    RNKBROMGPBKNFK-QGZVFWFLSA-N    		 c1ccc2c(c1)cncc2N3CC[C@@H](C3=O)c4cccc(c
    4)Cl; Clc1cccc(c1)[CH]2CCN(C2=O)c3cncc4c
    cccc34; c1ccc2c(c1)cncc2N3CCC(C3=O)c4ccc
    c(c4)Cl; Clc1cccc(c1)C1CCN(c2cncc3ccccc2
    3)C1=O; Clc1cccc(c1)[C@H]2CCN(C2=O)c3cnc
    c4ccccc34    		 (3R)-3-(3-chlorophenyl)-1-(isoquinolin-4-yl)pyrrolidin-2-one
    34882
    QVA    		 0 C7 H11 N O7 S InChI=1S/C7H11NO7S/c8-2(5
    (10)11)1-16-4(7(14)15)3(9
    )6(12)13/h2-4,9H,1,8H2,(H
    ,10,11)(H,12,13)(H,14,15)
    /t2-,3-,4-/m0/s1;
    OTRWRAMGLYHJPZ-HZLVTQRSSA-N    		 N[CH](CS[CH]([CH](O)C(O)=O)C(O)=O)C(O)=O
    ; C(C(C(=O)O)N)SC(C(C(=O)O)O)C(=O)O; C([
    C@@H](C(=O)O)N)S[C@@H]([C@@H](C(=O)O)O)C
    (=O)O; N[C@@H](CS[C@@H]([C@H](O)C(O)=O)C
    (O)=O)C(O)=O; NC(CSC(C(O)=O)C(O)C(O)=O)C
    (O)=O    		 (2S,3R)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxybutanedioic acid
    34883
    QVB
    CHEMBL4796852    		 1 C18 H16 Cl F N2 O2 InChI=1S/C18H16ClFN2O2/c1
    -9(2)24-15-6-4-3-5-10(15)
    16-11-7-12(19)13(20)8-14(
    11)22-17(16)18(21)23/h3-9
    ,22H,1-2H3,(H2,21,23);
    CNUHFUPIGPUPON-UHFFFAOYSA-N    		 CC(C)Oc1ccccc1c2c3cc(c(cc3[nH]c2C(=O)N)F
    )Cl; CC(C)Oc1ccccc1c2c([nH]c3cc(F)c(Cl)c
    c23)C(N)=O    		 5-chloranyl-6-fluoranyl-3-(2-propan-2-yloxyphenyl)-1~{H}-indole-2-carboxamide
    34884
    QVC    		 1 C15 H11 N5 O InChI=1S/C15H11N5O/c1-9-1
    9-15(21-20-9)10-2-5-16-13
    (8-10)11-3-6-17-14-12(11)
    4-7-18-14/h2-8H,1H3,(H,17
    ,18);
    DUKMUYCXRFBQQS-UHFFFAOYSA-N    		 Cc1nc(on1)c1cc(ncc1)c1ccnc2[NH]ccc21; Cc
    1noc(n1)c2ccnc(c2)c3ccnc4[nH]ccc34; Cc1n
    c(on1)c2ccnc(c2)c3ccnc4c3cc[nH]4    		 (4P)-4-[(4M)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridine
    34885
    QVE
    ZINC000584905658    		 11 C12 H10 N2 O5 InChI=1S/C12H10N2O5/c13-7
    -3-1-2-6-9(19-5-10(15)16)
    4-8(12(17)18)14-11(6)7/h1
    -4H,5,13H2,(H,15,16)(H,17
    ,18);
    ISBWTKCQKHNORE-UHFFFAOYSA-N    		 Nc1cccc2c(OCC(O)=O)cc(nc12)C(O)=O; c1cc2
    c(cc(nc2c(c1)N)C(=O)O)OCC(=O)O    		 8-azanyl-4-(2-hydroxy-2-oxoethyloxy)quinoline-2-carboxylic acid
    34886
    QVG    		 2 C19 H13 Cl F2 N2 O2 InChI=1S/C19H13ClF2N2O2/c
    20-15-6-14-12(3-4-26-18(1
    4)7-16(15)22)19(25)24-17-
    9-23-8-10-1-2-11(21)5-13(
    10)17/h1-2,5-9,12H,3-4H2,
    (H,24,25)/t12-/m1/s1;
    VPVQGEOZXDRIEP-GFCCVEGCSA-N    		 Fc1ccc2cncc(NC(=O)[C@@H]3CCOc4cc(F)c(Cl)
    cc34)c2c1; Fc1ccc2cncc(NC(=O)[CH]3CCOc4c
    c(F)c(Cl)cc34)c2c1; Fc1cc2c(cc1)cncc2NC(
    =O)C1CCOc2cc(F)c(Cl)cc21; c1cc2cncc(c2cc
    1F)NC(=O)[C@@H]3CCOc4c3cc(c(c4)F)Cl; c1c
    c2cncc(c2cc1F)NC(=O)C3CCOc4c3cc(c(c4)F)C
    l    		 (4R)-6-chloro-7-fluoro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34887
    QVI    		 1 C24 H29 N7 O2 InChI=1S/C24H29N7O2/c25-1
    5-17-6-8-19(9-7-17)23(32)
    27-21(14-16-4-2-1-3-5-16)
    24(33)26-20-12-10-18(11-1
    3-20)22-28-30-31-29-22/h1
    -5,10-13,17,19,21H,6-9,14
    -15,25H2,(H,26,33)(H,27,3
    2)(H,28,29,30,31)/t17-,19
    -,21-/m0/s1;
    WBOJRNOJLPGFJX-CUWPLCDZSA-N    		 NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccc
    cc2)C(=O)Nc3ccc(cc3)c4[nH]nnn4; c1ccc(cc
    1)CC(C(=O)Nc2ccc(cc2)c3[nH]nnn3)NC(=O)C4
    CCC(CC4)CN; c1ccc(cc1)C[C@@H](C(=O)Nc2cc
    c(cc2)c3[nH]nnn3)NC(=O)C4CCC(CC4)CN; NC[
    CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)C(=O
    )Nc3ccc(cc3)c4[nH]nnn4    		 4-(aminomethyl)-~{N}-[(2~{S})-1-oxidanylidene-3-phenyl-1-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]amino]propan-2-yl]cyclohexane-1-carboxamide
    34888
    QVJ    		 2 C23 H22 Cl N3 O4 InChI=1S/C23H22ClN3O4/c1-
    25-21(28)13-30-14-23(8-9-
    31-20-7-6-16(24)10-18(20)
    23)22(29)27-19-12-26-11-1
    5-4-2-3-5-17(15)19/h2-7,1
    0-12H,8-9,13-14H2,1H3,(H,
    25,28)(H,27,29)/t23-/m0/s
    1;
    ZVIGUBNCYLIRDY-QHCPKHFHSA-N    		 CNC(=O)COC[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3
    cncc4ccccc34; CNC(=O)COC[C@]1(CCOc2ccc(C
    l)cc12)C(=O)Nc3cncc4ccccc34; CNC(=O)COC[
    C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3ccc
    c4; CNC(=O)COCC1(CCOc2ccc(Cl)cc21)C(=O)N
    c1cncc2ccccc21; CNC(=O)COCC1(CCOc2c1cc(c
    c2)Cl)C(=O)Nc3cncc4c3cccc4    		 (4R)-6-chloro-N-(isoquinolin-4-yl)-4-{[2-(methylamino)-2-oxoethoxy]methyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34889
    QVK
    CHEMBL4744483
    ZINC000002571516    		 1 C15 H11 Cl N2 O InChI=1S/C15H11ClN2O/c16-
    10-6-7-12-11(8-10)13(14(1
    8-12)15(17)19)9-4-2-1-3-5
    -9/h1-8,18H,(H2,17,19);
    ASGAHGHLFFGPBN-UHFFFAOYSA-N    		 NC(=O)c1[nH]c2ccc(Cl)cc2c1c3ccccc3; c1cc
    c(cc1)c2c3cc(ccc3[nH]c2C(=O)N)Cl    		 5-chloranyl-3-phenyl-1~{H}-indole-2-carboxamide
    34890
    QVL    		 2 C11 H11 N7 O InChI=1S/C11H11N7O/c1-6-4
    -12-9-8(6)3-7(5-13-9)10(1
    9)18(2)11-14-16-17-15-11/
    h3-5H,1-2H3,(H,12,13)(H,1
    4,15,16,17);
    CHQWAWHCQBTQEW-UHFFFAOYSA-N    		 CN(C(=O)c1cnc2[nH]cc(C)c2c1)c3[nH]nnn3;
    Cc1c[nH]c2c1cc(cn2)C(=O)N(C)c3[nH]nnn3;
    O=C(N(C)c1nnn[NH]1)c1cc2c(C)c[NH]c2nc1    		 N,3-dimethyl-N-(1H-tetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
    34891
    QVM
    ZINC000096014233    		 4 C22 H30 O2 InChI=1S/C22H30O2/c1-17(9
    -6-7-14-23)10-8-11-18(2)1
    2-13-21-19(3)15-20(24)16-
    22(21,4)5/h6-14,20,24H,15
    -16H2,1-5H3/b7-6+,10-8+,1
    3-12+,17-9+,18-11+/t20-/m
    1/s1;
    BCNPTKKIVMTZFO-UWYNECTCSA-N    		 CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=O)C(C
    )(C)C[C@H](O)C1; CC1=C(C(C[C@@H](C1)O)(C
    )C)/C=C/C(=C/C=C/C(=C/C=C/C=O)/C)/C; CC1
    =C(C=CC(C)=CC=CC(C)=CC=CC=O)C(C)(C)C[CH]
    (O)C1; C1(C(=C(CC(O)C1)C)\C=C\C(\C)=C\C=
    C\C(=C\C=C\C=O)C)(C)C; CC1=C(C(CC(C1)O)(
    C)C)C=CC(=CC=CC(=CC=CC=O)C)C    		 (2E,4E,6E,8E,10E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-5,9-dimethylundeca-2,4,6,8,10-pentaenal
    34892
    QVN    		 1 C14 H16 O5 InChI=1S/C14H16O5/c15-12(
    14(18)19)9-11(13(16)17)8-
    4-7-10-5-2-1-3-6-10/h1-3,
    5-6,11H,4,7-9H2,(H,16,17)
    (H,18,19)/t11-/m0/s1;
    JBXWROHAFLSAHP-NSHDSACASA-N    		 OC(=O)[C@@H](CCCc1ccccc1)CC(=O)C(O)=O; c
    1ccc(cc1)CCC[C@@H](CC(=O)C(=O)O)C(=O)O;
    c1ccc(cc1)CCCC(CC(=O)C(=O)O)C(=O)O; OC(=
    O)[CH](CCCc1ccccc1)CC(=O)C(O)=O    		 3-(3-phenylpropyl)-2-oxoglutarate;
    (4~{S})-2-oxidanylidene-4-(3-phenylpropyl)pentanedioic acid
    34893
    QVO    		 1 C22 H14 Cl N7 O3 InChI=1S/C22H14ClN7O3/c23
    -14-3-1-2-13(8-14)16-9-19
    (32)30(17-10-24-22(33)20(
    16)17)11-18(31)25-15-6-4-
    12(5-7-15)21-26-28-29-27-
    21/h1-10H,11H2,(H,25,31)(
    H,26,27,28,29);
    CVJXJRQOGUBNPR-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)C2=CC(=O)N(C3=C2C(=O)N=C3)
    CC(=O)Nc4ccc(cc4)c5[nH]nnn5; Clc1cccc(c1
    )C2=CC(=O)N(CC(=O)Nc3ccc(cc3)c4[nH]nnn4)
    C5=C2C(=O)N=C5    		 2-[4-(3-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolo[3,4-b]pyridin-1-yl]-~{N}-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]ethanamide
    34894
    QVP    		 2 C19 H17 N O2 S InChI=1S/C19H17NO2S/c21-1
    9(22)18-17(15-11-5-2-6-12
    -15)20-16(23-18)13-7-10-1
    4-8-3-1-4-9-14/h1-6,8-9,1
    1-12H,7,10,13H2,(H,21,22);
    WWFYLUZIXCVYBZ-UHFFFAOYSA-N    		 c3c(c2c(C(O)=O)sc(CCCc1ccccc1)n2)cccc3;
    c1ccc(cc1)CCCc2nc(c(s2)C(=O)O)c3ccccc3;
    OC(=O)c1sc(CCCc2ccccc2)nc1c3ccccc3    		 4-phenyl-2-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid
    34895
    QVQ    		 1 C8 H10 O5 InChI=1S/C8H10O5/c9-6(8(1
    2)13)4-1-2-5(3-4)7(10)11/
    h4-5H,1-3H2,(H,10,11)(H,1
    2,13)/t4-,5+/m0/s1;
    BFOGQMGXPDGPQE-CRCLSJGQSA-N    		 OC(=O)[CH]1CC[CH](C1)C(=O)C(O)=O; C1CC(C
    C1C(=O)C(=O)O)C(=O)O; C1C[C@H](C[C@H]1C(
    =O)C(=O)O)C(=O)O; OC(=O)[C@@H]1CC[C@@H](
    C1)C(=O)C(O)=O    		 3-(carboxycarbonyl)cyclopentane-1-carboxylic acid;
    (1~{R},3~{S})-3-(carboxycarbonyl)cyclopentane-1-carboxylic acid
    34896
    QVR    		 24 C12 H15 N5 O3 InChI=1S/C12H15N5O3/c1-2-
    3-6-8(18)9(19)12(20-6)17-
    5-16-7-10(13)14-4-15-11(7
    )17/h2-6,8-9,12,18-19H,1H
    3,(H2,13,14,15)/b3-2+/t6-
    ,8-,9-,12-/m1/s1;
    UYHMWDPUDJRZGB-JVINVVEESA-N    		 C/C=C/[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc
    3c2ncnc3N)O)O; CC=CC1C(C(C(O1)n2cnc3c2nc
    nc3N)O)O; CC=C[CH]1O[CH]([CH](O)[CH]1O)n
    2cnc3c(N)ncnc23; C/C=C/[C@H]1O[C@H]([C@H
    ](O)[C@@H]1O)n2cnc3c(N)ncnc23    		 (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[(~{E})-prop-1-enyl]oxolane-3,4-diol
    34897
    QVS    		 12 C10 H8 N2 O3 InChI=1S/C10H8N2O3/c11-6-
    3-1-2-5-8(13)4-7(10(14)15
    )12-9(5)6/h1-4H,11H2,(H,1
    2,13)(H,14,15);
    KZBXAHDVCSOKJO-UHFFFAOYSA-N    		 Nc1cccc2c(O)cc(nc12)C(O)=O; c1cc2c(cc(nc
    2c(c1)N)C(=O)O)O    		 8-azanyl-4-oxidanyl-quinoline-2-carboxylic acid
    34898
    QVT    		 1 C7 H10 O5 InChI=1S/C7H10O5/c1-2-4(6
    (9)10)3-5(8)7(11)12/h4H,2
    -3H2,1H3,(H,9,10)(H,11,12
    )/t4-/m0/s1;
    RLMBQTSJQCNDCM-BYPYZUCNSA-N    		 CC[C@@H](CC(=O)C(=O)O)C(=O)O; CC[CH](CC(
    =O)C(O)=O)C(O)=O; CC[C@@H](CC(=O)C(O)=O)
    C(O)=O; CCC(CC(=O)C(=O)O)C(=O)O    		 4-ethyl-2-oxoglutarate;
    (2~{S})-2-ethyl-4-oxidanylidene-pentanedioic acid
    34899
    QVU    		 1 C18 H14 Cl2 N4 O InChI=1S/C18H14Cl2N4O/c19
    -14-5-13-12(2-4-23-16(13)
    6-15(14)20)18(25)24-17-9-
    22-8-10-7-21-3-1-11(10)17
    /h1,3,5-9,12,23H,2,4H2,(H
    ,24,25)/t12-/m1/s1;
    RQFXRLLVVUPDMA-GFCCVEGCSA-N    		 Clc1cc2c(cc1Cl)NCCC2C(=O)Nc1cncc2cnccc21
    ; c1cncc2c1c(cnc2)NC(=O)[C@@H]3CCNc4c3cc
    (c(c4)Cl)Cl; Clc1cc2NCC[CH](C(=O)Nc3cncc
    4cnccc34)c2cc1Cl; c1cncc2c1c(cnc2)NC(=O)
    C3CCNc4c3cc(c(c4)Cl)Cl; Clc1cc2NCC[C@@H]
    (C(=O)Nc3cncc4cnccc34)c2cc1Cl    		 (4R)-6,7-dichloro-N-(2,7-naphthyridin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
    34900
    QVV    		 2 C23 H25 N9 O5 InChI=1S/C23H25N9O5/c1-23
    (2,31-22(36)37-10-13-6-4-
    3-5-7-13)21-29-14(16(33)2
    0(35)30-21)19(34)25-8-9-3
    2-12-28-15-17(24)26-11-27
    -18(15)32/h3-7,11-12,33H,
    8-10H2,1-2H3,(H,25,34)(H,
    31,36)(H2,24,26,27)(H,29,
    30,35);
    MEMCKKGWXCKHJK-UHFFFAOYSA-N    		 CC(C)(NC(OCc1ccccc1)=O)C2=NC(=C(C(N2)=O)
    O)C(NCCn4c3ncnc(c3nc4)N)=O; CC(C)(C1=NC(
    =C(C(=O)N1)O)C(=O)NCCn2cnc3c2ncnc3N)NC(=
    O)OCc4ccccc4; CC(C)(NC(=O)OCc1ccccc1)C2=
    NC(=C(O)C(=O)N2)C(=O)NCCn3cnc4c(N)ncnc34    		 benzyl [2-(4-{[2-(6-amino-9H-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate;
    SJ000988248
    34901
    QVW    		 1 C8 H12 O5 InChI=1S/C8H12O5/c1-2-3-5
    (4-6(9)10)7(11)8(12)13/h5
    H,2-4H2,1H3,(H,9,10)(H,12
    ,13)/t5-/m0/s1;
    RICKOBMVUQRAMO-YFKPBYRVSA-N    		 CCC[C@@H](CC(O)=O)C(=O)C(O)=O; CCC[C@@H]
    (CC(=O)O)C(=O)C(=O)O; CCCC(CC(=O)O)C(=O)
    C(=O)O; CCC[CH](CC(O)=O)C(=O)C(O)=O    		 3-propyl-2-oxoglutarate;
    (3~{S})-2-oxidanylidene-3-propyl-pentanedioic acid
    34902
    QVX    		 1 C22 H19 N3 O4 InChI=1S/C22H19N3O4/c26-1
    9-5-1-4-16-17(19)11-18(22
    (28)29)20(16)25-21(27)13-
    6-8-14(9-7-13)24-15-3-2-1
    0-23-12-15/h1-10,12,18,20
    ,24,26H,11H2,(H,25,27)(H,
    28,29)/t18-,20+/m0/s1;
    PYDRNAYFUJBXAX-AZUAARDMSA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)Nc4cc
    cnc4)C(=O)O; OC(=O)[CH]1Cc2c(O)cccc2[CH]
    1NC(=O)c3ccc(Nc4cccnc4)cc3; c1cc2c(c(c1)
    O)C[C@@H]([C@@H]2NC(=O)c3ccc(cc3)Nc4cccn
    c4)C(=O)O; O=C(O)C1Cc2c(cccc2O)C1NC(=O)c
    1ccc(cc1)Nc1cccnc1; OC(=O)[C@H]1Cc2c(O)c
    ccc2[C@H]1NC(=O)c3ccc(Nc4cccnc4)cc3    		 (1S,2S)-4-hydroxy-1-{4-[(pyridin-3-yl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid
    34903
    QVY
    CHEMBL4548068    		 8 C15 H16 N2 O2 InChI=1S/C15H16N2O2/c18-1
    4-8-19-6-5-12(14)15-11-4-
    2-1-3-10(11)13-7-16-9-17(
    13)15/h1-4,7,9,12,14-15,1
    8H,5-6,8H2/t12-,14-,15-/m
    1/s1;
    WENBZVXOQQBSHR-BPLDGKMQSA-N    		 c1ccc2c(c1)-c3cncn3C2C4CCOCC4O; O[CH]1CO
    CC[CH]1[CH]2n3cncc3c4ccccc24; c1ccc2c(c1
    )-c3cncn3[C@H]2[C@@H]4CCOC[C@H]4O; c23C(
    C1C(COCC1)O)n4c(c2cccc3)cnc4; O[C@@H]1CO
    CC[C@H]1[C@@H]2n3cncc3c4ccccc24    		 1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol
    34904
    QVZ    		 1 C21 H20 O5 InChI=1S/C21H20O5/c1-21(2
    )16-6-4-3-5-14(16)15-8-7-
    12(10-17(15)21)9-13(11-18
    (22)23)19(24)20(25)26/h3-
    8,10,13H,9,11H2,1-2H3,(H,
    22,23)(H,25,26)/t13-/m0/s
    1;
    VBQHCGIHMLAMOB-ZDUSSCGKSA-N    		 CC1(C)c2ccccc2c3ccc(C[CH](CC(O)=O)C(=O)C
    (O)=O)cc13; CC1(c2ccccc2-c3c1cc(cc3)CC(C
    C(=O)O)C(=O)C(=O)O)C; CC1(C)c2ccccc2c3cc
    c(C[C@@H](CC(O)=O)C(=O)C(O)=O)cc13; CC1(
    c2ccccc2-c3c1cc(cc3)C[C@@H](CC(=O)O)C(=O
    )C(=O)O)C    		 3-((9,9-dimethyl-9H-fluoren-2-yl)methyl)-2-oxoglutarate;
    (3~{S})-3-[(9,9-dimethylfluoren-2-yl)methyl]-2-oxidanylidene-pentanedioic acid
    34905
    QW0    		 1 C21 H16 Cl2 N10 O InChI=1S/C21H16Cl2N10O/c2
    2-13-3-5-16(33-10-26-31-3
    2-33)11(7-13)2-6-18(34)25
    -9-17-27-19(20(23)28-17)1
    2-1-4-14-15(8-12)29-30-21
    (14)24/h1-8,10H,9H2,(H,25
    ,34)(H,27,28)(H3,24,29,30
    )/b6-2+;
    JWIWXNMAPDVMPI-QHHAFSJGSA-N    		 c1cc2c(cc1c3c(nc([nH]3)CNC(=O)C=Cc4cc(cc
    c4n5cnnn5)Cl)Cl)[nH]nc2N; Nc1n[nH]c2cc(c
    cc12)c3[nH]c(CNC(=O)/C=C/c4cc(Cl)ccc4n5c
    nnn5)nc3Cl; Nc1n[nH]c2cc(ccc12)c3[nH]c(C
    NC(=O)C=Cc4cc(Cl)ccc4n5cnnn5)nc3Cl; c1cc
    2c(cc1c3c(nc([nH]3)CNC(=O)/C=C/c4cc(ccc4
    n5cnnn5)Cl)Cl)[nH]nc2N    		 (~{E})-~{N}-[[5-(3-azanyl-1~{H}-indazol-6-yl)-4-chloranyl-1~{H}-imidazol-2-yl]methyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamide
    34906
    QW1    		 2 C20 H17 Cl N4 O2 InChI=1S/C20H17ClN4O2/c21
    -14-6-5-13-10-25(20(22)27
    )11-17(16(13)7-14)19(26)2
    4-18-9-23-8-12-3-1-2-4-15
    (12)18/h1-9,17H,10-11H2,(
    H2,22,27)(H,24,26)/t17-/m
    1/s1;
    PVUJOYSOOMMEIC-QGZVFWFLSA-N    		 c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(
    cc4)Cl)C(=O)N; NC(=O)N1C[CH](C(=O)Nc2cnc
    c3ccccc23)c4cc(Cl)ccc4C1; NC(=O)N1Cc2ccc
    (Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21; NC(=O)
    N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)c
    cc4C1; c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3c
    c(cc4)Cl)C(=O)N    		 (4S)-6-chloro-N~4~-(isoquinolin-4-yl)-3,4-dihydroisoquinoline-2,4(1H)-dicarboxamide
    34907
    QW2
    ZINC000036448586    		 1 C8 H12 O5 InChI=1S/C8H12O5/c1-2-3-5
    (7(10)11)4-6(9)8(12)13/h5
    H,2-4H2,1H3,(H,10,11)(H,1
    2,13)/t5-/m0/s1;
    UDAAPTAXECGGON-YFKPBYRVSA-N    		 CCC[C@@H](CC(=O)C(O)=O)C(O)=O; CCC[CH](C
    C(=O)C(O)=O)C(O)=O; CCC[C@@H](CC(=O)C(=O
    )O)C(=O)O; CCCC(CC(=O)C(=O)O)C(=O)O    		 (4~{S})-2-oxidanylidene-4-propyl-pentanedioic acid
    34908
    QW3    		 1 C21 H21 N3 O6 InChI=1S/C21H21N3O6/c25-1
    6-3-1-2-12-14(16)9-15(20(
    28)29)18(12)24-19(27)13-7
    -6-11(8-17(13)26)23-21(30
    )22-10-4-5-10/h1-3,6-8,10
    ,15,18,25-26H,4-5,9H2,(H,
    24,27)(H,28,29)(H2,22,23,
    30)/t15-,18+/m1/s1;
    WXQXNCDNVPQRNY-QAPCUYQASA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3O)NC(=
    O)NC4CC4)C(=O)O; OC(=O)[CH]1Cc2c(O)cccc2
    [CH]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3O; OC(=
    O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(
    NC(=O)NC4CC4)cc3O; O=C(NC1CC1)Nc1ccc(c(O
    )c1)C(=O)NC1c2cccc(O)c2CC1C(=O)O; c1cc2c
    (c(c1)O)C[C@H]([C@H]2NC(=O)c3ccc(cc3O)NC
    (=O)NC4CC4)C(=O)O    		 (1R,2R)-1-[4-(cyclopropylcarbamamido)-2-hydroxybenzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    34909
    QW4    		 0 C21 H19 N2 O S InChI=1S/C21H19N2OS/c1-15
    (24)14-23-19-9-5-6-10-20(
    19)25-21(23)13-16-11-12-2
    2(2)18-8-4-3-7-17(16)18/h
    3-13H,14H2,1-2H3/q+1;
    MNJLWFGXGDINRC-UHFFFAOYSA-N    		 CC(=O)C[n+]1c2ccccc2sc1C=C3C=CN(c4c3cccc
    4)C; CC(=O)C[n+]1c2ccccc2sc1/C=C/3\C=CN(
    c4c3cccc4)C; CN1C=CC(=Cc2sc3ccccc3[n+]2C
    C(C)=O)c4ccccc14; C=3N(C)c4ccccc4\C(=C\c
    1[n+](CC(C)=O)c2c(s1)cccc2)C=3; CN1C=C\C
    (=C/c2sc3ccccc3[n+]2CC(C)=O)c4ccccc14    		 2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-(2-oxopropyl)-1,3-benzothiazol-3-ium
    34910
    QW5    		 1 C16 H13 Cl N2 O2 InChI=1S/C16H13ClN2O2/c1-
    21-11-4-2-3-9(7-11)14-12-
    8-10(17)5-6-13(12)19-15(1
    4)16(18)20/h2-8,19H,1H3,(
    H2,18,20);
    INZGVMONFMTZEK-UHFFFAOYSA-N    		 COc1cccc(c1)c2c3cc(ccc3[nH]c2C(=O)N)Cl;
    COc1cccc(c1)c2c([nH]c3ccc(Cl)cc23)C(N)=O    		 5-chloranyl-3-(3-methoxyphenyl)-1~{H}-indole-2-carboxamide
    34911
    QW6    		 1 C28 H28 Cl N3 O6 InChI=1S/C28H28ClN3O6/c1-
    37-25-16-32(26(33)14-23(2
    5)22-12-19(29)8-5-18(22)1
    5-30)24(13-21-4-2-3-11-38
    -21)27(34)31-20-9-6-17(7-
    10-20)28(35)36/h5-10,12,2
    1,24H,2-4,11,13-14,16H2,1
    H3,(H,31,34)(H,35,36)/t21
    -,24-/m0/s1;
    XPOJHDGTOPIBNZ-URXFXBBRSA-N    		 COC1=C(CC(=O)N(C1)[C@@H](C[C@@H]2CCCCO2)
    C(=O)Nc3ccc(cc3)C(O)=O)c4cc(Cl)ccc4C#N;
    COC1=C(CC(=O)N(C1)[C@@H](C[C@@H]2CCCCO2)
    C(=O)Nc3ccc(cc3)C(=O)O)c4cc(ccc4C#N)Cl;
    COC1=C(CC(=O)N(C1)C(CC2CCCCO2)C(=O)Nc3cc
    c(cc3)C(=O)O)c4cc(ccc4C#N)Cl; COC1=C(CC(
    =O)N(C1)[CH](C[CH]2CCCCO2)C(=O)Nc3ccc(cc
    3)C(O)=O)c4cc(Cl)ccc4C#N    		 4-[[(2~{S})-2-[4-(5-chloranyl-2-cyano-phenyl)-3-methoxy-6-oxidanylidene-2,5-dihydropyridin-1-yl]-3-[(2~{S})-oxan-2-yl]propanoyl]amino]benzoic acid
    34912
    QW7
    CHEMBL5197819    		 1 C27 H27 Cl2 N3 O InChI=1S/C27H27Cl2N3O/c1-
    17(26-21(28)11-13-25(33-2
    )27(26)29)32-16-31-23-12-
    10-18(15-24(23)32)19-7-3-
    4-8-20(19)22-9-5-6-14-30-
    22/h3-4,7-8,10-13,15-17,2
    2,30H,5-6,9,14H2,1-2H3/t1
    7-,22-/m1/s1;
    YFCMSHPEVDOMQA-VGOFRKELSA-N    		 COc1ccc(Cl)c([CH](C)n2cnc3ccc(cc23)c4ccc
    cc4[CH]5CCCCN5)c1Cl; C[C@H](c1c(ccc(c1Cl
    )OC)Cl)n2cnc3c2cc(cc3)c4ccccc4[C@H]5CCCC
    N5; COc1ccc(Cl)c([C@@H](C)n2cnc3ccc(cc23
    )c4ccccc4[C@H]5CCCCN5)c1Cl; CC(c1c(ccc(c
    1Cl)OC)Cl)n2cnc3c2cc(cc3)c4ccccc4C5CCCCN
    5; CC(c1c(ccc(c1Cl)OC)Cl)n5cnc4ccc(c3c(C
    2NCCCC2)cccc3)cc45    		 1-[(1R)-1-(2,6-dichloro-3-methoxyphenyl)ethyl]-6-{2-[(2R)-piperidin-2-yl]phenyl}-1H-benzimidazole
    34913
    QW8    		 6 C10 H8 O4 InChI=1S/C10H8O4/c11-6-1-
    5-2-7(12)4-9(14)10(5)8(13
    )3-6/h1-4,11-14H;
    BCMKHWMDTMUUSI-UHFFFAOYSA-N    		 c1c2cc(cc(c2c(cc1O)O)O)O; Oc1cc(O)c2c(O)
    cc(O)cc2c1    		 naphthalene-1,3,6,8-tetrol;
    1,3,6,8-tetrahydroxynaphthalene
    34914
    QW9
    CHEMBL4550982    		 4 C22 H21 N3 O4 InChI=1S/C22H21N3O4/c1-12
    -6-5-7-15-19(12)14(10-23-
    15)22-24-11-16(25-22)20(2
    6)13-8-17(27-2)21(29-4)18
    (9-13)28-3/h5-11,23H,1-4H
    3,(H,24,25);
    PDOCIQUPMPPJRM-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)C(=O)c2[nH]c(nc2)c3c[n
    H]c4cccc(C)c34; c1(c(c(OC)cc(c1)C(=O)c2c
    nc(n2)c4c3c(cccc3nc4)C)OC)OC; Cc1cccc2c1
    c(c[nH]2)c3[nH]c(cn3)C(=O)c4cc(c(c(c4)OC
    )OC)OC    		 [2-(4-methyl-1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone
    34915
    QWB
    CHEMBL116794
    ZINC000000293947    		 1 C12 H11 N3 InChI=1S/C12H11N3/c1-2-4-
    12-11(3-1)10(7-14-12)8-15
    -6-5-13-9-15/h1-7,9,14H,8
    H2;
    FRADTKAUXQUOIJ-UHFFFAOYSA-N    		 C(n1ccnc1)c2c[nH]c3ccccc23; c1ccc2c(c1)c
    (c[nH]2)Cn3ccnc3    		 3-(imidazol-1-ylmethyl)-1~{H}-indole;
    Cpd1
    34916
    QWC    		 1 C21 H21 N3 O6 InChI=1S/C21H21N3O6/c25-1
    6-3-1-2-12-14(16)9-15(20(
    28)29)18(12)24-19(27)13-7
    -6-11(8-17(13)26)23-21(30
    )22-10-4-5-10/h1-3,6-8,10
    ,15,18,25-26H,4-5,9H2,(H,
    24,27)(H,28,29)(H2,22,23,
    30)/t15-,18+/m0/s1;
    WXQXNCDNVPQRNY-MAUKXSAKSA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3O)NC(=
    O)NC4CC4)C(=O)O; c1cc2c(c(c1)O)C[C@@H]([
    C@@H]2NC(=O)c3ccc(cc3O)NC(=O)NC4CC4)C(=O
    )O; OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3
    ccc(NC(=O)NC4CC4)cc3O; O=C(NC1CC1)Nc1ccc
    (c(O)c1)C(=O)NC1c2cccc(O)c2CC1C(=O)O; OC
    (=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(
    NC(=O)NC4CC4)cc3O    		 (1S,2S)-1-[4-(cyclopropylcarbamamido)-2-hydroxybenzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    34917
    QWE    		 1 C29 H40 N7 O4 S2 InChI=1S/C29H39N7O4S2/c1-
    35(2)24-12-5-10-22-21(24)
    9-6-13-26(22)42(39,40)34-
    23(11-7-16-33-29(30)31)28
    (38)36-18-4-3-8-20(36)14-
    15-25(37)27-32-17-19-41-2
    7/h5-6,9-10,12-13,17,19-2
    0,23,34H,3-4,7-8,11,14-16
    ,18H2,1-2H3,(H4,30,31,33)
    /p+1/t20-,23+/m1/s1;
    KACDHMPRLCAESX-OFNKIYASSA-O    		 O=C(c1nccs1)CCC4N(C(=O)C(NS(=O)(=O)c3c2c
    ccc(N(C)C)c2ccc3)CCCNC(=[NH2+])\N)CCCC4;
    CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCCNC(=[
    NH2+])N)C(=O)N3CCCCC3CCC(=O)c4nccs4; CN(
    C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(=
    [NH2+])N)C(=O)N3CCCC[C@@H]3CCC(=O)c4nccs
    4; CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](C
    CCNC(N)=[NH2+])C(=O)N3CCCC[CH]3CCC(=O)c4
    sccn4; CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C
    @@H](CCCNC(N)=[NH2+])C(=O)N3CCCC[C@@H]3C
    CC(=O)c4sccn4    		 amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-oxo-5-{(2R)-2-[3-oxo-3-(1,3-thiazol-2-yl)propyl]pip eridin-1-yl}pentyl]amino}methaniminium;
    RWJ-50215
    34918
    QWF    		 2 C47 H71 N9 O16 InChI=1S/C47H71N9O16/c57-
    38(28-53-19-21-54(29-40(6
    0)61)23-25-56(31-42(64)65
    )26-24-55(22-20-53)30-41(
    62)63)49-27-33-12-14-34(1
    5-13-33)43(66)50-35(11-6-
    9-32-7-2-1-3-8-32)44(67)4
    8-18-5-4-10-36(45(68)69)5
    1-47(72)52-37(46(70)71)16
    -17-39(58)59/h1-3,6-9,33-
    37H,4-5,10-31H2,(H,48,67)
    (H,49,57)(H,50,66)(H,58,5
    9)(H,60,61)(H,62,63)(H,64
    ,65)(H,68,69)(H,70,71)(H2
    ,51,52,72)/b9-6+/t33-,34-
    ,35-,36-,37-/m0/s1;
    PDXVBYVTYTYYEQ-QMBVCIHYSA-N    		 OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)[CH](
    CC=Cc1ccccc1)NC(=O)[CH]2CC[CH](CC2)CNC(=
    O)CN3CCN(CCN(CCN(CC3)CC(O)=O)CC(O)=O)CC(
    O)=O)C(O)=O)C(O)=O; c1ccc(cc1)/C=C/C[C@@
    H](C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H]
    (CCC(=O)O)C(=O)O)NC(=O)C2CCC(CC2)CNC(=O)
    CN3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O
    )O; c1ccc(cc1)C=CCC(C(=O)NCCCCC(C(=O)O)N
    C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C2CCC(CC2)
    CNC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)
    O)CC(=O)O; OC(=O)CC[C@H](NC(=O)N[C@@H](C
    CCCNC(=O)[C@H](C\C=C\c1ccccc1)NC(=O)[C@H
    ]2CC[C@@H](CC2)CNC(=O)CN3CCN(CCN(CCN(CC3
    )CC(O)=O)CC(O)=O)CC(O)=O)C(O)=O)C(O)=O    		 (2~{S})-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-6-[[(~{E},2~{S})-5-phenyl-2-[[4-[[2-[4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]pent-4-enoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid
    34919
    QWG    		 4 C22 H37 N3 O14 S2 InChI=1S/C22H37N3O14S2/c1
    -36-20-17(33)14(30)11(27)
    8(37-20)3-25-2-7(23-24-25
    )5-40-6-10-13(29)16(32)19
    (35)22(39-10)41-21-18(34)
    15(31)12(28)9(4-26)38-21/
    h2,8-22,26-35H,3-6H2,1H3/
    t8-,9-,10-,11-,12+,13-,14
    +,15+,16+,17-,18-,19-,20+
    ,21+,22+/m1/s1;
    NRANZAMORPDRSV-CBEZMCEXSA-N    		 COC1C(C(C(C(O1)Cn2cc(nn2)CSCC3C(C(C(C(O3
    )SC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O)O; CO[
    C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)Cn2cc
    (nn2)CSC[C@@H]3[C@H]([C@@H]([C@H]([C@@H]
    (O3)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C
    O)O)O)O)O)O)O)O)O)O; CO[CH]1O[CH](Cn2cc(
    CSC[CH]3O[CH](S[CH]4O[CH](CO)[CH](O)[CH]
    (O)[CH]4O)[CH](O)[CH](O)[CH]3O)nn2)[CH](
    O)[CH](O)[CH]1O; CO[C@H]1O[C@H](Cn2cc(CS
    C[C@H]3O[C@@H](S[C@@H]4O[C@H](CO)[C@H](O
    )[C@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]
    3O)nn2)[C@@H](O)[C@H](O)[C@H]1O; n1nn(cc
    1CSCC2C(C(C(C(O2)SC3C(C(C(C(CO)O3)O)O)O)
    O)O)O)CC4C(O)C(O)C(C(OC)O4)O    		 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(1-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]sulfanyl}methyl)tetrahydro-2H-pyran-2-yl]sulfanyl}tetrahydro-2H-pyran-3,4,5-triol (non-preferred name)
    34920
    QWH    		 1 C10 H13 Br N2 O InChI=1S/C10H13BrN2O/c1-4
    -9(14)13-8-5-6(2)12-7(3)1
    0(8)11/h5H,4H2,1-3H3,(H,1
    2,13,14);
    DVHOKCVJBHJLOQ-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(nc(c1Br)C)C; CCC(=O)Nc1cc(C
    )nc(C)c1Br    		 ~{N}-(3-bromanyl-2,6-dimethyl-pyridin-4-yl)propanamide;
    RA399
    34921
    QWI
    ZINC000095920828    		 1 C20 H24 N6 InChI=1S/C20H24N6/c1-2-4-
    15(5-3-1)16-6-9-25-20(12-
    16)7-10-26(11-8-20)19-17-
    18(22-13-21-17)23-14-24-1
    9/h1-5,13-14,16,25H,6-12H
    2,(H,21,22,23,24)/t16-/m1
    /s1;
    BBLBYIXSHRFYPM-MRXNPFEDSA-N    		 c1ccc(cc1)C2CCNC3(C2)CCN(CC3)c4c5c([nH]c
    n5)ncn4; n5c1c(ncnc1N4CCC3(NCCC(c2ccccc2
    )C3)CC4)nc5; C1C[C@H](CC2(CCN(CC2)c3ncnc
    4[nH]cnc34)N1)c5ccccc5; C1C[CH](CC2(CCN(
    CC2)c3ncnc4[nH]cnc34)N1)c5ccccc5; c1ccc(
    cc1)[C@@H]2CCNC3(C2)CCN(CC3)c4c5c([nH]cn
    5)ncn4    		 6-(4-PHENYL-1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE
    34922
    QWJ    		 3 C15 H24 O9 S2 InChI=1S/C15H24O9S2/c1-2-
    3-25-5-7-9(18)11(20)13(22
    )15(24-7)26-14-12(21)10(1
    9)8(17)6(4-16)23-14/h1,6-
    22H,3-5H2/t6-,7-,8+,9-,10
    +,11+,12-,13-,14+,15+/m1/
    s1;
    VMLLJSJIKUKSIE-PHOFNFIUSA-N    		 C#CCSCC1C(C(C(C(O1)SC2C(C(C(C(O2)CO)O)O)
    O)O)O)O; OC[CH]1O[CH](S[CH]2O[CH](CSCC#C
    )[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]
    1O; C#CCSC[C@@H]1[C@H]([C@@H]([C@H]([C@@
    H](O1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2
    )CO)O)O)O)O)O)O; C1(C(O)C(C(OC1CO)SC2C(C
    (C(C(CSCC#C)O2)O)O)O)O)O; OC[C@H]1O[C@@H
    ](S[C@@H]2O[C@H](CSCC#C)[C@@H](O)[C@H](O
    )[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O    		 6-S-(prop-2-yn-1-yl)-6-thio-beta-D-glucopyranosyl 1-thio-beta-D-galactopyranoside
    34923
    QWK    		 2 C17 H20 N4 O InChI=1S/C17H20N4O/c1-2-1
    6(22)20-17-18-10-14-12-21
    (9-8-15(14)19-17)11-13-6-
    4-3-5-7-13/h3-7,10H,2,8-9
    ,11-12H2,1H3,(H,18,19,20,
    22);
    RKYHRKJGSWFJHW-UHFFFAOYSA-N    		 CCC(=O)Nc1ncc2CN(CCc2n1)Cc3ccccc3; CCC(=
    O)Nc1ncc2c(n1)CCN(C2)Cc3ccccc3    		 ~{N}-[6-(phenylmethyl)-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-2-yl]propanamide;
    RA303
    34924
    QWL    		 1 C19 H14 Cl2 F N3 O InChI=1S/C19H14Cl2FN3O/c2
    0-15-6-14-12(3-4-24-17(14
    )7-16(15)21)19(26)25-18-9
    -23-8-10-1-2-11(22)5-13(1
    0)18/h1-2,5-9,12,24H,3-4H
    2,(H,25,26)/t12-/m1/s1;
    NUXDKRDLDDGPBW-GFCCVEGCSA-N    		 c1cc2cncc(c2cc1F)NC(=O)C3CCNc4c3cc(c(c4)
    Cl)Cl; c1cc2cncc(c2cc1F)NC(=O)[C@@H]3CCN
    c4c3cc(c(c4)Cl)Cl; Fc1ccc2cncc(NC(=O)[C@
    @H]3CCNc4cc(Cl)c(Cl)cc34)c2c1; Fc1cc2c(c
    c1)cncc2NC(=O)C1CCNc2cc(Cl)c(Cl)cc21; Fc
    1ccc2cncc(NC(=O)[CH]3CCNc4cc(Cl)c(Cl)cc3
    4)c2c1    		 (4R)-6,7-dichloro-N-(6-fluoroisoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
    34925
    QWM
    CHEMBL4278828    		 3 C19 H23 F3 N6 InChI=1S/C19H23F3N6/c1-10
    (12-6-7-12)23-17-26-16(14
    -4-3-5-15(25-14)19(20,21)
    22)27-18(28-17)24-11(2)13
    -8-9-13/h3-5,10-13H,6-9H2
    ,1-2H3,(H2,23,24,26,27,28
    )/t10-,11-/m1/s1;
    KRSKURCJOGAEOS-GHMZBOCLSA-N    		 CC(C1CC1)Nc2nc(nc(n2)NC(C)C3CC3)c4cccc(n
    4)C(F)(F)F; C[CH](Nc1nc(N[CH](C)C2CC2)nc
    (n1)c3cccc(n3)C(F)(F)F)C4CC4; c4(c2nc(NC
    (C)C1CC1)nc(n2)NC(C3CC3)C)nc(C(F)(F)F)cc
    c4; C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)c
    3cccc(n3)C(F)(F)F)C4CC4; C[C@H](C1CC1)Nc
    2nc(nc(n2)N[C@H](C)C3CC3)c4cccc(n4)C(F)(
    F)F    		 N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine
    34926
    QWN    		 3 C5 H2 Br Cl N4 InChI=1S/C5H2BrClN4/c6-2-
    1-3-5(8-4(2)7)10-11-9-3/h
    1H,(H,8,9,10,11);
    SYWLFYJANXIUDW-UHFFFAOYSA-N    		 c1c2c(nc(c1Br)Cl)nn[nH]2; Clc1nc2nn[nH]c
    2cc1Br    		 6-bromanyl-5-chloranyl-1~{H}-[1,2,3]triazolo[4,5-b]pyridine
    34927
    QWO    		 1 C22 H20 N4 O5 S InChI=1S/C22H20N4O5S/c27-
    16-3-1-2-11-13(16)8-14(21
    (29)30)17(11)26-20(28)12-
    6-7-15(18-19(12)32-9-23-1
    8)25-22(31)24-10-4-5-10/h
    1-3,6-7,9-10,14,17,27H,4-
    5,8H2,(H,26,28)(H,29,30)(
    H2,24,25,31)/t14-,17+/m0/
    s1;
    HUIMCJCWKPGPKG-WMLDXEAASA-N    		 c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc
    (c4c3scn4)NC(=O)NC5CC5)C(=O)O; OC(=O)[C@
    H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NC(=O)N
    C4CC4)c5ncsc35; c1cc2c(c(c1)O)CC(C2NC(=O
    )c3ccc(c4c3scn4)NC(=O)NC5CC5)C(=O)O; OC(
    =O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(
    =O)NC4CC4)c5ncsc35; O=C(O)C1Cc2c(cccc2O)
    C1NC(=O)c1ccc(NC(=O)NC2CC2)c2ncsc12    		 (1S,2S)-1-{[4-(cyclopropylcarbamamido)-1,3-benzothiazole-7-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    34928
    QWP
    CHEMBL257619
    DB06810    		 0 C52 H76 O24 InChI=1S/C52H76O24/c1-18-
    29(72-34-14-30(43(58)21(4
    )68-34)73-33-13-28(54)42(
    57)20(3)67-33)12-26-10-25
    -11-27(49(66-9)48(63)41(5
    6)19(2)53)50(47(62)39(25)
    46(61)38(26)40(18)55)76-3
    6-16-31(44(59)23(6)70-36)
    74-35-15-32(45(60)22(5)69
    -35)75-37-17-52(8,65)51(6
    4)24(7)71-37/h10,12,19-24
    ,27-28,30-37,41-45,49-51,
    53-61,64-65H,11,13-17H2,1
    -9H3/t19-,20-,21-,22-,23-
    ,24-,27+,28-,30-,31-,32-,
    33+,34+,35+,36+,37+,41+,4
    2-,43-,44-,45+,49+,50+,51
    -,52+/m1/s1;
    CFCUWKMKBJTWLW-BKHRDMLASA-N    		 C1C(C)(O)C(O)C(C)OC1OC2CC(OC(C2O)C)OC3CC
    (OC(C3O)C)OC4C(Cc5c(C4=O)c(O)c6c(c5)cc(c
    (c6O)C)OC7CC(C(C(O7)C)O)OC8OC(C)C(O)C(C8
    )O)C(C(=O)C(C(C)O)O)OC; CO[C@@H]([C@@H]1
    Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O
    )[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4
    )c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@
    H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H
    ](O)[C@@H](C)O8)[C@@H](O)[C@@H](C)O7)[C@
    H](O)[C@@H](C)O6)C(=O)[C@@H](O)[C@@H](C)
    O; CO[CH]([CH]1Cc2cc3cc(O[CH]4C[CH](O[CH
    ]5C[CH](O)[CH](O)[CH](C)O5)[CH](O)[CH](C
    )O4)c(C)c(O)c3c(O)c2C(=O)[CH]1O[CH]6C[CH
    ](O[CH]7C[CH](O[CH]8C[C](C)(O)[CH](O)[CH
    ](C)O8)[CH](O)[CH](C)O7)[CH](O)[CH](C)O6
    )C(=O)[CH](O)[CH](C)O; Cc1c(cc2cc3c(c(c2
    c1O)O)C(=O)[C@H]([C@@H](C3)[C@@H](C(=O)[
    C@H]([C@@H](C)O)O)OC)O[C@H]4C[C@H]([C@@H
    ]([C@H](O4)C)O)O[C@H]5C[C@H]([C@H]([C@H]
    (O5)C)O)O[C@H]6C[C@]([C@@H]([C@H](O6)C)O
    )(C)O)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)
    O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O; Cc1
    c(cc2cc3c(c(c2c1O)O)C(=O)C(C(C3)C(C(=O)C
    (C(C)O)O)OC)OC4CC(C(C(O4)C)O)OC5CC(C(C(O
    5)C)O)OC6CC(C(C(O6)C)O)(C)O)OC7CC(C(C(O7
    )C)O)OC8CC(C(C(O8)C)O)O    		 mithramycin;
    (1S)-5-deoxy-1-C-[(2S,3S)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->
    3)-2,6-dideoxy-beta-D-lyxo-hexopyranosyl-(1->
    3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-D-xylulose
    34929
    QWQ    		 2 C26 H30 N2 O3 InChI=1S/C26H30N2O3/c1-18
    -22(20-9-7-19(8-10-20)17-
    28-11-5-6-12-28)15-27-16-
    23(18)21-13-24(29-2)26(31
    -4)25(14-21)30-3/h7-10,13
    -16H,5-6,11-12,17H2,1-4H3;
    LRZCFVDFECJERV-UHFFFAOYSA-N    		 Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3
    )CN4CCCC4; COc1cc(cc(OC)c1OC)c2cncc(c2C)
    c3ccc(CN4CCCC4)cc3    		 4-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine
    34930
    QWR    		 1 C25 H27 Br N8 InChI=1S/C25H27BrN8/c1-25
    (2)5-7-32(8-6-25)12-17-3-
    4-24-28-19(14-33(24)13-17
    )15-34-16-23(30-31-34)20-
    9-18(26)10-22-21(20)11-27
    -29-22/h3-4,9-11,13-14,16
    H,5-8,12,15H2,1-2H3,(H,27
    ,29);
    RXIOMUYKKTZDFQ-UHFFFAOYSA-N    		 CC1(C)CCN(CC1)Cc2ccc3nc(Cn4cc(nn4)c5cc(B
    r)cc6n[nH]cc56)cn3c2; CC1(CCN(CC1)Cc2ccc
    3nc(cn3c2)Cn4cc(nn4)c5cc(cc6c5c[nH]n6)Br
    )C    		 2-[[4-(6-bromanyl-2~{H}-indazol-4-yl)-1,2,3-triazol-1-yl]methyl]-6-[(4,4-dimethylpiperidin-1-yl)methyl]imidazo[1,2-a]pyridine
    34931
    QWS
    CHEMBL5169921
    ZINC000098209340    		 3 C18 H19 N5 O3 InChI=1S/C18H19N5O3/c1-10
    (2)26-12-7-6-11-4-3-5-15(
    13(11)8-12)23-9-14(21-18(
    20)25)16(22-23)17(19)24/h
    3-10H,1-2H3,(H2,19,24)(H3
    ,20,21,25);
    GYKHVLWAQGEZTM-UHFFFAOYSA-N    		 O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc(OC(C)C
    )cc3; CC(C)Oc1ccc2cccc(c2c1)n3cc(c(n3)C(
    =O)N)NC(=O)N; CC(C)Oc1ccc2cccc(n3cc(NC(N
    )=O)c(n3)C(N)=O)c2c1    		 4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide
    34932
    QWT
    CHEMBL2171452
    ZINC000095557067    		 6 C30 H38 N6 O4 InChI=1S/C30H38N6O4/c1-30
    (2)27(33-36(29(30)37)23-1
    0-6-4-5-7-11-23)22-14-17-
    25(38-3)26(20-22)40-19-9-
    8-18-39-24-15-12-21(13-16
    -24)28-31-34-35-32-28/h12
    -17,20,23H,4-11,18-19H2,1
    -3H3,(H,31,32,34,35);
    JPXAIORZGBCHIB-UHFFFAOYSA-N    		 COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4
    =NN(C5CCCCCC5)C(=O)C4(C)C; CC1(C(=NN(C1=
    O)C2CCCCCC2)c3ccc(c(c3)OCCCCOc4ccc(cc4)c
    5[nH]nnn5)OC)C    		 1-cycloheptyl-3-(4-methoxy-3-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one;
    2-cycloheptyl-5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-pyrazol-3-one
    34933
    QWU    		 1 C19 H16 Cl N3 O InChI=1S/C19H16ClN3O/c1-1
    9(11-22-16-7-6-13(20)8-15
    (16)19)18(24)23-17-10-21-
    9-12-4-2-3-5-14(12)17/h2-
    10,22H,11H2,1H3,(H,23,24)
    /t19-/m1/s1;
    GTVALCQWCWDFRA-LJQANCHMSA-N    		 CC1(CNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
    ; C[C@]1(CNc2ccc(Cl)cc12)C(=O)Nc3cncc4cc
    ccc34; C[C@]1(CNc2c1cc(cc2)Cl)C(=O)Nc3cn
    cc4c3cccc4; Clc1cc2c(cc1)NCC2(C)C(=O)Nc1
    cncc2ccccc21; C[C]1(CNc2ccc(Cl)cc12)C(=O
    )Nc3cncc4ccccc34    		 (3S)-5-chloro-N-(isoquinolin-4-yl)-3-methyl-2,3-dihydro-1H-indole-3-carboxamide
    34934
    QWV    		 4 C59 H107 N O9 InChI=1S/C59H107NO9/c1-3-
    5-7-9-11-13-15-17-18-19-2
    0-21-22-23-24-25-26-28-30
    -32-34-36-41-45-54(62)60-
    51(52(61)44-40-35-33-31-2
    9-27-16-14-12-10-8-6-4-2)
    48-68-59-58(66)57(65)56(6
    4)53(69-59)49-67-55(63)47
    -46-50-42-38-37-39-43-50/
    h37-39,42-43,51-53,56-59,
    61,64-66H,3-36,40-41,44-4
    9H2,1-2H3,(H,60,62)/t51-,
    52+,53+,56-,57-,58+,59-/m
    0/s1;
    ROLREGVMOYCGJS-XRHAFTOMSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[C
    H]1O[CH](COC(=O)CCc2ccccc2)[CH](O)[CH](O
    )[CH]1O)[CH](O)CCCCCCCCCCCCCCC; CCCCCCCC
    CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[
    C@@H]([C@H]([C@H]([C@H](O1)COC(=O)CCc2cc
    ccc2)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O; CCC
    CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(
    C(O1)COC(=O)CCc2ccccc2)O)O)O)C(CCCCCCCCC
    CCCCCC)O; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)
    N[C@@H](CO[C@H]1O[C@H](COC(=O)CCc2ccccc2
    )[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCC
    CCCCCCCC; C(OC2C(C(C(O)C(COC(CCc1ccccc1)
    =O)O2)O)O)C(NC(CCCCCCCCCCCCCCCCCCCCCCCCC
    )=O)C(CCCCCCCCCCCCCCC)O    		 N-[(2S,3R)-3-hydroxy-1-{[6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
    34935
    QWW    		 3 C5 H Br3 N4 InChI=1S/C5HBr3N4/c6-1-2(
    7)4(8)9-5-3(1)10-12-11-5/
    h(H,9,10,11,12);
    SIDPOVAKIOFKQR-UHFFFAOYSA-N    		 Brc1nc2nn[nH]c2c(Br)c1Br; c12c(c(c(nc1nn
    [nH]2)Br)Br)Br    		 5,6,7-tris(bromanyl)-1~{H}-[1,2,3]triazolo[4,5-b]pyridine
    34936
    QWX    		 1 C21 H22 N4 O5 InChI=1S/C21H22N4O5/c22-1
    6-8-11(24-21(30)23-10-4-5
    -10)6-7-13(16)19(27)25-18
    -12-2-1-3-17(26)14(12)9-1
    5(18)20(28)29/h1-3,6-8,10
    ,15,18,26H,4-5,9,22H2,(H,
    25,27)(H,28,29)(H2,23,24,
    30)/t15-,18+/m1/s1;
    CCYMLLLLZCFHPI-QAPCUYQASA-N    		 c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3ccc(c
    c3N)NC(=O)NC4CC4)C(=O)O; c1cc2c(c(c1)O)C
    C(C2NC(=O)c3ccc(cc3N)NC(=O)NC4CC4)C(=O)O
    ; Nc1cc(NC(=O)NC2CC2)ccc1C(=O)N[CH]3[CH]
    (Cc4c(O)cccc34)C(O)=O; O=C(NC1CC1)Nc1ccc
    (c(N)c1)C(=O)NC1c2cccc(O)c2CC1C(=O)O; Nc
    1cc(NC(=O)NC2CC2)ccc1C(=O)N[C@@H]3[C@@H]
    (Cc4c(O)cccc34)C(O)=O    		 (1R,2R)-1-[2-amino-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    34937
    QWY
    CHEMBL4516506
    ZINC000009992869    		 2 C21 H19 N5 O S2 InChI=1S/C21H19N5OS2/c22-
    16-14-11-13-9-5-2-6-10-15
    (13)23-20(14)28-17(16)18(
    27)24-21-26-25-19(29-21)1
    2-7-3-1-4-8-12/h1,3-4,7-8
    ,11H,2,5-6,9-10,22H2,(H,2
    4,26,27);
    FGRXYHXHXBKKAK-UHFFFAOYSA-N    		 c1ccc(cc1)c2nnc(s2)NC(=O)c3c(c4cc5c(nc4s
    3)CCCCC5)N; Nc1c(sc2nc3CCCCCc3cc12)C(=O)
    Nc4sc(nn4)c5ccccc5; c1ccccc1c2sc(nn2)NC(
    =O)c5sc3c(cc4c(n3)CCCCC4)c5N    		 3-amino-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide
    34938
    QWZ
    CHEMBL2171459
    ZINC000095557712    		 5 C28 H36 N2 O4 InChI=1S/C28H36N2O4/c1-28
    (2)26(29-30(27(28)31)22-9
    -7-5-6-8-10-22)21-13-16-2
    4(33-4)25(19-21)34-18-17-
    20-11-14-23(32-3)15-12-20
    /h11-16,19,22H,5-10,17-18
    H2,1-4H3;
    RIACCCXIOWXEOM-UHFFFAOYSA-N    		 CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OCCc
    4ccc(cc4)OC)OC)C; COc1ccc(CCOc2cc(ccc2OC
    )C3=NN(C4CCCCCC4)C(=O)C3(C)C)cc1    		 1-cycloheptyl-3-{4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl}-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one;
    2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethyl-pyrazol-3-one
    34939
    QX    		 0 C9 H6 N2 O2 InChI=1/C9H6N2O2/c12-9(13
    )8-5-10-6-3-1-2-4-7(6)11-
    8/h1-5H,(H,12,13)/f/h12H;
    UPUZGXILYFKSGE-XWKXFZRBCK    		 c1ccc2c(c1)ncc(n2)C(=O)O; OC(=O)c1cnc2cc
    ccc2n1; O=C(O)c1nc2ccccc2nc1    		 QUINOXALINE-2-CARBOXYLIC ACID
    34940
    QX0
    CHEMBL23101
    ZINC000028260086    		 1 C14 H10 N2 O2 InChI=1S/C14H10N2O2/c15-9
    -10-4-3-5-11(8-10)16-13-7
    -2-1-6-12(13)14(17)18/h1-
    8,16H,(H,17,18);
    BWUIKGLLPINDDU-UHFFFAOYSA-N    		 OC(=O)c1ccccc1Nc2cccc(c2)C#N; O=C(O)c1cc
    ccc1Nc1cccc(C#N)c1; c1ccc(c(c1)C(=O)O)Nc
    2cccc(c2)C#N    		 2-(3-cyanoanilino)benzoic acid
    34941
    QX1
    CHEMBL4638840    		 1 C26 H30 N6 O2 InChI=1S/C26H30N6O2/c1-31
    -13-11-19(12-14-31)29-25-
    23(17-7-5-4-6-8-17)24(27)
    32-26(30-25)20(16-28-32)1
    8-9-10-21(33-2)22(15-18)3
    4-3/h4-10,15-16,19H,11-14
    ,27H2,1-3H3,(H,29,30);
    ZVVQDNWRXSSQDL-UHFFFAOYSA-N    		 COc1ccc(cc1OC)c2cnn3c(N)c(c(NC4CCN(C)CC4
    )nc23)c5ccccc5; c24c(c1ccc(c(c1)OC)OC)cn
    n2c(c(c3ccccc3)c(n4)NC5CCN(C)CC5)N; CN1C
    CC(CC1)Nc2c(c(n3c(n2)c(cn3)c4ccc(c(c4)OC
    )OC)N)c5ccccc5    		 3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine
    34942
    QX2    		 1 C6 H2 Br3 N3 InChI=1S/C6H2Br3N3/c7-2-3
    (8)5(9)12-6-4(2)10-1-11-6
    /h1H,(H,10,11,12);
    CBZSQDLGIDEXNY-UHFFFAOYSA-N    		 c1[nH]c2c(c(c(nc2n1)Br)Br)Br; Brc1nc2nc[
    nH]c2c(Br)c1Br    		 5,6,7-tris(bromanyl)-1~{H}-imidazo[4,5-b]pyridine
    34943
    QX3    		 1 C18 H17 Cl2 N3 O InChI=1S/C18H17Cl2N3O/c19
    -14-7-13-12(4-6-22-16(13)
    8-15(14)20)18(24)23-17-9-
    21-5-3-11(17)10-1-2-10/h3
    ,5,7-10,12,22H,1-2,4,6H2,
    (H,23,24)/t12-/m1/s1;
    SAWVWQKOOIRWCC-GFCCVEGCSA-N    		 Clc1cc2c(cc1Cl)NCCC2C(=O)Nc1cnccc1C1CC1;
    c1cncc(c1C2CC2)NC(=O)C3CCNc4c3cc(c(c4)C
    l)Cl; c1cncc(c1C2CC2)NC(=O)[C@@H]3CCNc4c
    3cc(c(c4)Cl)Cl; Clc1cc2NCC[CH](C(=O)Nc3c
    nccc3C4CC4)c2cc1Cl; Clc1cc2NCC[C@@H](C(=
    O)Nc3cnccc3C4CC4)c2cc1Cl    		 (4R)-6,7-dichloro-N-(4-cyclopropylpyridin-3-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
    34944
    QX4
    CHEMBL1631885
    ZINC000095483602    		 3 C10 H8 O3 InChI=1S/C10H8O3/c1-6-2-3
    -9-7(4-6)8(11)5-10(12)13-
    9/h2-5,11H,1H3;
    WIRGBZBGYNIZIB-UHFFFAOYSA-N    		 Cc1ccc2OC(=O)C=C(O)c2c1; Cc1ccc2c(c1)C(=
    CC(=O)O2)O; C=2C(=O)Oc1ccc(C)cc1C=2O    		 4-hydroxy-6-methyl-2H-1-benzopyran-2-one
    34945
    QX5    		 1 C21 H22 N4 O5 InChI=1S/C21H22N4O5/c22-1
    6-8-11(24-21(30)23-10-4-5
    -10)6-7-13(16)19(27)25-18
    -12-2-1-3-17(26)14(12)9-1
    5(18)20(28)29/h1-3,6-8,10
    ,15,18,26H,4-5,9,22H2,(H,
    25,27)(H,28,29)(H2,23,24,
    30)/t15-,18+/m0/s1;
    CCYMLLLLZCFHPI-MAUKXSAKSA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3N)NC(=
    O)NC4CC4)C(=O)O; Nc1cc(NC(=O)NC2CC2)ccc1
    C(=O)N[CH]3[CH](Cc4c(O)cccc34)C(O)=O; c1
    cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(c
    c3N)NC(=O)NC4CC4)C(=O)O; O=C(NC1CC1)Nc1c
    cc(c(N)c1)C(=O)NC1c2cccc(O)c2CC1C(=O)O;
    Nc1cc(NC(=O)NC2CC2)ccc1C(=O)N[C@H]3[C@H]
    (Cc4c(O)cccc34)C(O)=O    		 (1S,2S)-1-[2-amino-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    34946
    QX7    		 0 C13 H15 F N2 O6 S InChI=1S/C13H15FN2O6S/c1-
    7-3-4-9(23(14,21)22)5-10(
    7)12(18)15-6-11(13(19)20)
    16-8(2)17/h3-5,11H,6H2,1-
    2H3,(H,15,18)(H,16,17)(H,
    19,20)/t11-/m0/s1;
    IIRSGDNKTQCYKZ-NSHDSACASA-N    		 CC(=O)N[C@@H](CNC(=O)c1cc(ccc1C)[S](F)(=
    O)=O)C(O)=O; Cc1ccc(cc1C(=O)NC[C@@H](C(=
    O)O)NC(=O)C)S(=O)(=O)F; CC(=O)N[CH](CNC(
    =O)c1cc(ccc1C)[S](F)(=O)=O)C(O)=O; Cc1cc
    c(cc1C(=O)NCC(C(=O)O)NC(=O)C)S(=O)(=O)F;
    c1c(c(ccc1S(=O)(=O)F)C)C(NCC(C(=O)O)NC(
    =O)C)=O    		 N-acetyl-3-{[5-(fluorosulfonyl)-2-methylbenzene-1-carbonyl]amino}-L-alanine
    34947
    QX8    		 3 C21 H24 Br N3 O InChI=1S/C21H24BrN3O/c22-
    19-6-4-17(5-7-19)15-23-10
    -12-24(13-11-23)16-18-2-1
    -3-20(14-18)25-9-8-21(25)
    26/h1-7,14H,8-13,15-16H2;
    UKZMZNGKMQQUCK-UHFFFAOYSA-N    		 c1cc(cc(c1)N2CCC2=O)CN3CCN(CC3)Cc4ccc(cc
    4)Br; Brc1ccc(CN2CCN(CC2)Cc3cccc(c3)N4CC
    C4=O)cc1    		 1-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]azetidin-2-one
    34948
    QX9    		 1 C18 H15 Cl N2 O InChI=1S/C18H15ClN2O/c1-1
    2-5-6-14-10-20-11-17(16(1
    4)7-12)21-18(22)9-13-3-2-
    4-15(19)8-13/h2-8,10-11H,
    9H2,1H3,(H,21,22);
    BSUXNZPXAUGDQM-UHFFFAOYSA-N    		 Cc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1; Cc
    1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl; Clc1
    cccc(c1)CC(=O)Nc1cncc2ccc(C)cc21    		 2-(3-chlorophenyl)-N-(6-methylisoquinolin-4-yl)acetamide
    34949
    QXB
    CHEMBL3186899
    ZINC000003860777    		 3 C4 H8 O2 S InChI=1S/C4H8O2S/c5-7(6)3
    -1-2-4-7/h1-4H2;
    HXJUTPCZVOIRIF-UHFFFAOYSA-N    		 O=[S]1(=O)CCCC1; C1CCS(=O)(=O)C1 sulfolane;
    thiolane 1,1-dioxide
    34950
    QXC    		 2 C12 H11 N5 InChI=1S/C12H11N5/c1-2-5-
    13-9(3-1)7-15-12-10-4-6-1
    4-11(10)16-8-17-12/h1-6,8
    H,7H2,(H2,14,15,16,17);
    DZWJUUHHWFVLBE-UHFFFAOYSA-N    		 c1ccnc(c1)CNc2c3cc[nH]c3ncn2; C(Nc1ncnc2
    [nH]ccc12)c3ccccn3; n1cnc(NCc2ccccn2)c2c
    c[NH]c12    		 N-[(pyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    34951
    QXD    		 5 C29 H43 N8 O13 P S2 InChI=1S/C29H43N8O13PS2/c
    1-29(2,13-49-51(44,45)46)
    24(42)27(43)32-7-6-20(39)
    31-8-9-52-19(16-4-3-5-17(
    38)10-16)12-53(47,48)36-1
    1-18-22(40)23(41)28(50-18
    )37-15-35-21-25(30)33-14-
    34-26(21)37/h3-5,10,14-15
    ,18-19,22-24,28,36,38,40-
    42H,6-9,11-13H2,1-2H3,(H,
    31,39)(H,32,43)(H2,30,33,
    34)(H2,44,45,46)/t18-,19+
    ,22-,23-,24+,28-/m1/s1;
    ADMPPCCGBBJHMD-XCYBABBZSA-N    		 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(C
    S(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
    )c4cccc(c4)O)O; CC(C)(CO[P](O)(O)=O)[CH]
    (O)C(=O)NCCC(=O)NCCS[CH](C[S](=O)(=O)NC[
    CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
    )c4cccc(O)c4; C(C(=O)NCCC(NCCSC(CS(NCC1C
    (C(C(O1)n2cnc3c(N)ncnc23)O)O)(=O)=O)c4cc
    cc(c4)O)=O)(C(C)(C)COP(O)(O)=O)O; CC(C)(
    COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS[C@@H
    ](CS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](
    O1)n2cnc3c2ncnc3N)O)O)c4cccc(c4)O)O; CC(
    C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N
    CCS[C@@H](C[S](=O)(=O)NC[C@H]1O[C@H]([C@
    H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4cccc(O)
    c4    		 5'-deoxy-5'-({[(2R)-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-2-(3-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine
    34952
    QXE
    ZINC000003865985    		 2 C4 H8 O3 S InChI=1S/C4H8O3S/c5-4-1-2
    -8(6,7)3-4/h4-5H,1-3H2/t4
    -/m1/s1;
    AMXKVIWWXBYXRS-SCSAIBSYSA-N    		 C1CS(=O)(=O)C[C@@H]1O; O[CH]1CC[S](=O)(=
    O)C1; O[C@@H]1CC[S](=O)(=O)C1; C1CS(=O)(
    =O)CC1O    		 3-hydroxythietane-1,1-dioxide;
    (3~{R})-1,1-bis(oxidanylidene)thiolan-3-ol
    34953
    QXF    		 1 C14 H15 Cl N4 O3 S InChI=1S/C14H15ClN4O3S/c1
    -23(21,22)19(13-4-2-3-11(
    15)7-13)9-12-6-5-10(8-17-
    12)14(20)18-16/h2-8H,9,16
    H2,1H3,(H,18,20);
    SBSZNKFUDSVSJK-UHFFFAOYSA-N    		 C[S](=O)(=O)N(Cc1ccc(cn1)C(=O)NN)c2cccc(
    Cl)c2; CS(=O)(=O)N(Cc1ccc(cn1)C(=O)NN)c2
    cccc(c2)Cl    		 ~{N}-[[5-(aminocarbamoyl)pyridin-2-yl]methyl]-~{N}-(3-chlorophenyl)methanesulfonamide
    34954
    QXG    		 3 C17 H20 N8 O7 S InChI=1S/C17H20N8O7S/c18-
    10-7(2-1-3-8(10)26)16(29)
    24-33(30,31)23-4-9-12(27)
    13(28)17(32-9)25-6-22-11-
    14(19)20-5-21-15(11)25/h1
    -3,5-6,9,12-13,17,23,26-2
    8H,4,18H2,(H,24,29)(H2,19
    ,20,21)/t9-,12-,13-,17-/m
    1/s1;
    CBVBTJCJEIYIFL-DMEFTLKTSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(
    =O)NC(=O)c4cccc(O)c4N)[C@@H](O)[C@H]3O;
    Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)
    NC(=O)c4cccc(O)c4N)[CH](O)[CH]3O; c1cc(c
    (c(c1)O)N)C(=O)NS(=O)(=O)NCC2C(C(C(O2)n3
    cnc4c3ncnc4N)O)O; n3(C1OC(C(O)C1O)CNS(NC
    (c2cccc(c2N)O)=O)(=O)=O)cnc4c(N)ncnc34;
    c1cc(c(c(c1)O)N)C(=O)NS(=O)(=O)NC[C@@H]2
    [C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O    		 5'-{[(2-amino-3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}-5'-deoxyadenosine
    34955
    QXH    		 3 C37 H47 Br2 N5 O2 InChI=1S/C37H47Br2N5O2/c1
    -3-37(4-2,28-45)36(46)40-
    35-22-31(26-43-17-13-41(1
    4-18-43)24-29-5-9-33(38)1
    0-6-29)21-32(23-35)27-44-
    19-15-42(16-20-44)25-30-7
    -11-34(39)12-8-30/h5-12,2
    1-23,28H,3-4,13-20,24-27H
    2,1-2H3,(H,40,46);
    FVBNIXZASNLFMF-UHFFFAOYSA-N    		 CCC(CC)(C=O)C(=O)Nc1cc(cc(c1)CN2CCN(CC2)
    Cc3ccc(cc3)Br)CN4CCN(CC4)Cc5ccc(cc5)Br;
    CCC(CC)(C=O)C(=O)Nc1cc(CN2CCN(CC2)Cc3ccc
    (Br)cc3)cc(CN4CCN(CC4)Cc5ccc(Br)cc5)c1    		 ~{N}-[3,5-bis[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide
    34956
    QXI    		 2 C27 H25 Cl N6 O3 InChI=1S/C27H25ClN6O3/c1-
    17-25-32-30-16-33(25)9-10
    -34(17)24(35)13-27(8-11-3
    7-23-7-6-19(28)12-21(23)2
    7)26(36)31-22-15-29-14-18
    -4-2-3-5-20(18)22/h2-7,12
    ,14-17H,8-11,13H2,1H3,(H,
    31,36)/t17-,27-/m0/s1;
    MQGPZHKWCMCBLI-SOKVYYICSA-N    		 C[C@H]1c2nncn2CCN1C(=O)C[C@]3(CCOc4c3cc(
    cc4)Cl)C(=O)Nc5cncc6c5cccc6; C[C@@H]1N(C
    Cn2cnnc12)C(=O)C[C@]3(CCOc4ccc(Cl)cc34)C
    (=O)Nc5cncc6ccccc56; CC1c2nncn2CCN1C(=O)
    CC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc2
    1; CC1c2nncn2CCN1C(=O)CC3(CCOc4c3cc(cc4)
    Cl)C(=O)Nc5cncc6c5cccc6; C[CH]1N(CCn2cnn
    c12)C(=O)C[C]3(CCOc4ccc(Cl)cc34)C(=O)Nc5
    cncc6ccccc56    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-[(4R,8S)-8-methyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-oxoethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34957
    QXK    		 3 C29 H35 N3 O2 InChI=1S/C29H35N3O2/c1-3-
    29(4-2,22-33)28(34)30-26-
    13-7-9-23(19-26)20-31-15-
    17-32(18-16-31)21-25-12-8
    -11-24-10-5-6-14-27(24)25
    /h5-14,19,22H,3-4,15-18,2
    0-21H2,1-2H3,(H,30,34);
    AGJXNYANCJMTSI-UHFFFAOYSA-N    		 CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3c
    ccc4ccccc34)c1; CCC(CC)(C=O)C(=O)Nc1cccc
    (c1)CN2CCN(CC2)Cc3cccc4c3cccc4    		 2-ethyl-2-methanoyl-~{N}-[3-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide
    34958
    QXL    		 3 C11 H14 N4 O2 S InChI=1S/C11H14N4O2S/c16-
    18(17)5-1-2-8(6-18)15-11-
    9-3-4-12-10(9)13-7-14-11/
    h3-4,7-8H,1-2,5-6H2,(H2,1
    2,13,14,15)/t8-/m1/s1;
    AZZWDFMEYOBJAU-MRVPVSSYSA-N    		 c1c[nH]c2c1c(ncn2)NC3CCCS(=O)(=O)C3; O=S
    1(=O)CCCC(Nc2ncnc3[NH]ccc32)C1; O=[S]1(=
    O)CCC[CH](C1)Nc2ncnc3[nH]ccc23; O=[S]1(=
    O)CCC[C@H](C1)Nc2ncnc3[nH]ccc23; c1c[nH]
    c2c1c(ncn2)N[C@@H]3CCCS(=O)(=O)C3    		 (3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1lambda~6~-thiane-1,1-dione
    34959
    QXM    		 1 C7 H4 Fe N O5 InChI=1S/C7H6NO5.Fe/c8-5-
    4(6(9)10)2-1-3-7(5,11)13-
    12;/h1-3,8,12H,(H,9,10);/
    q-1;+4/p-2/b8-5+;/t7-;/m0
    ./s1;
    XQVONSQKQKWLNH-BNPOYOQISA-L    		 C1=CC2(C(=N)C(=C1)C(=O)[O-])OO[Fe+2]O2;
    [O-]C(=O)C1=CC=C[C@]2(OO[Fe++]O2)C1=N; C
    12(/C(C(C(=O)[O-])=CC=C1)=N)O[Fe+2]OO2;
    [H]/N=C/1\C(=CC=C[C@]12OO[Fe+2]O2)C(=O)[
    O-]; [O-]C(=O)C1=CC=C[C]2(OO[Fe++]O2)C1=
    N    		 (5R,6Z)-5-(hydroperoxy-kappaO)-5-(hydroxy-kappaO)-6-iminocyclohexa-1,3-diene-1-carboxylato(2-)iron
    34960
    QXN    		 3 C19 H29 N3 O2 InChI=1S/C19H29N3O2/c1-4-
    19(5-2,15-23)18(24)20-17-
    8-6-7-16(13-17)14-22-11-9
    -21(3)10-12-22/h6-8,13,15
    H,4-5,9-12,14H2,1-3H3,(H,
    20,24);
    PBQJLTCTNSPMSB-UHFFFAOYSA-N    		 CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(C)CC2)c1
    ; CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2
    )C    		 2-ethyl-2-methanoyl-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide
    34961
    QXO
    ZINC000004973398    		 2 C10 H8 F N O2 InChI=1S/C10H8FNO2/c11-8-
    2-1-7-3-4-12(6-10(13)14)9
    (7)5-8/h1-5H,6H2,(H,13,14
    );
    UVPVRQIYZWPBEJ-UHFFFAOYSA-N    		 c1cc(cc2c1ccn2CC(=O)O)F; OC(=O)Cn1ccc2cc
    c(F)cc12    		 2-(6-fluoranylindol-1-yl)ethanoic acid;
    2-(6-fluoro-1H-indol-1-yl)acetic acid
    34962
    QXP    		 2 C17 H20 N8 O6 S InChI=1S/C17H20N8O6S/c18-
    9-4-2-1-3-8(9)16(28)24-32
    (29,30)23-5-10-12(26)13(2
    7)17(31-10)25-7-22-11-14(
    19)20-6-21-15(11)25/h1-4,
    6-7,10,12-13,17,23,26-27H
    ,5,18H2,(H,24,28)(H2,19,2
    0,21)/t10-,12-,13-,17-/m1
    /s1;
    VRCFLQCMFIZPPZ-CNEMSGBDSA-N    		 c1ccc(c(c1)C(=O)NS(=O)(=O)NCC2C(C(C(O2)n
    3cnc4c3ncnc4N)O)O)N; c1ccc(c(c1)C(=O)NS(
    =O)(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)n3
    cnc4c3ncnc4N)O)O)N; Nc1ccccc1C(=O)N[S](=
    O)(=O)NC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c
    (N)ncnc34; Nc1ccccc1C(=O)N[S](=O)(=O)NC[
    C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)n
    cnc34; C4(C(CNS(NC(c1c(cccc1)N)=O)(=O)=O
    )OC(n3cnc2c(ncnc23)N)C4O)O    		 5'-{[(benzenecarbonyl)sulfamoyl]amino}-5'-deoxyadenosine
    34963
    QXQ    		 2 C24 H28 N2 O4 InChI=1S/C24H28N2O4/c1-3-
    24(4-2,15-27)23(28)25-20-
    7-5-6-17(10-20)13-26-9-8-
    18-11-21-22(30-16-29-21)1
    2-19(18)14-26/h5-7,10-12,
    15H,3-4,8-9,13-14,16H2,1-
    2H3,(H,25,28);
    DZOGMSIEUICIFK-UHFFFAOYSA-N    		 CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCc3cc4OCOc4
    cc3C2)c1; CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN
    2CCc3cc4c(cc3C2)OCO4    		 ~{N}-[3-(7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-6-ylmethyl)phenyl]-2-ethyl-2-methanoyl-butanamide
    34964
    QXR    		 2 C17 H19 Cl N2 O2 InChI=1S/C17H19ClN2O2/c1-
    17(2,3)22-15-7-8-19-11-14
    (15)20-16(21)10-12-5-4-6-
    13(18)9-12/h4-9,11H,10H2,
    1-3H3,(H,20,21);
    QOGVQOIEARJILE-UHFFFAOYSA-N    		 CC(C)(C)Oc1ccncc1NC(=O)Cc2cccc(Cl)c2; CC
    (C)(C)Oc1ccncc1NC(=O)Cc2cccc(c2)Cl; O=C(
    Nc1cnccc1OC(C)(C)C)Cc1cccc(Cl)c1    		 N-(4-tert-butoxypyridin-3-yl)-2-(3-chlorophenyl)acetamide
    34965
    QXS    		 1 C12 H16 N4 O InChI=1S/C12H16N4O/c17-10
    -4-2-1-3-9(10)16-12-8-5-6
    -13-11(8)14-7-15-12/h5-7,
    9-10,17H,1-4H2,(H2,13,14,
    15,16)/t9-,10+/m1/s1;
    FIVRTGMLMASIKD-ZJUUUORDSA-N    		 O[C@H]1CCCC[C@H]1Nc2ncnc3[nH]ccc23; c1c[
    nH]c2c1c(ncn2)NC3CCCCC3O; c1c[nH]c2c1c(n
    cn2)N[C@@H]3CCCC[C@@H]3O; O[CH]1CCCC[CH]
    1Nc2ncnc3[nH]ccc23; OC1CCCCC1Nc1ncnc2[NH
    ]ccc21    		 (1S,2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
    34966
    QXT    		 2 C24 H26 N2 O4 InChI=1S/C24H26N2O4/c1-3-
    24(4-2)22(27)26(23(24)28)
    19-7-5-6-16(10-19)13-25-9
    -8-17-11-20-21(30-15-29-2
    0)12-18(17)14-25/h5-7,10-
    12H,3-4,8-9,13-15H2,1-2H3;
    MFVPPSBYBIAVQH-UHFFFAOYSA-N    		 CCC1(CC)C(=O)N(C1=O)c2cccc(CN3CCc4cc5OCO
    c5cc4C3)c2; CCC1(C(=O)N(C1=O)c2cccc(c2)C
    N3CCc4cc5c(cc4C3)OCO5)CC    		 1-[3-(7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-6-ylmethyl)phenyl]-3,3-diethyl-azetidine-2,4-dione
    34967
    QXU
    ZINC000039071236    		 1 C10 H10 O2 InChI=1S/C10H10O2/c1-7(11
    )9-10(12-9)8-5-3-2-4-6-8/
    h2-6,9-10H,1H3/t9-,10-/m1
    /s1;
    IGCQIHCZUYCYAA-NXEZZACHSA-N    		 CC(=O)C1C(O1)c2ccccc2; CC(=O)[C@H]1O[C@@
    H]1c2ccccc2; CC(=O)[C@@H]1[C@H](O1)c2ccc
    cc2; CC(=O)[CH]1O[CH]1c2ccccc2    		 1-[(2~{S},3~{R})-3-phenyloxiran-2-yl]ethanone
    34968
    QXV
    ZINC000004556946    		 0 C5 H12 N2 O S InChI=1S/C5H12N2OS/c1-9-3
    -2-4(6)5(7)8/h4H,2-3,6H2,
    1H3,(H2,7,8)/t4-/m1/s1;
    GSYTVXOARWSQSV-SCSAIBSYSA-N    		 CSCCC(C(=O)N)N; NC(C(N)=O)CCSC; CSCC[C@H
    ](C(=O)N)N; CSCC[CH](N)C(N)=O; CSCC[C@@H
    ](N)C(N)=O    		 D-methioninamide
    34969
    QXW    		 3 C5 H2 Br2 N4 InChI=1S/C5H2Br2N4/c6-2-1
    -3-5(8-4(2)7)10-11-9-3/h1
    H,(H,8,9,10,11);
    WKRYLZOTKJYHJM-UHFFFAOYSA-N    		 c1c2c(nc(c1Br)Br)nn[nH]2; Brc1cc2[nH]nnc
    2nc1Br    		 5,6-dibromo-1H-triazolo[4,5-b]pyridine;
    5,6-bis(bromanyl)-1~{H}-[1,2,3]triazolo[4,5-b]pyridine
    34970
    QXX    		 1 C14 H10 Cl F3 N2 O InChI=1S/C14H10ClF3N2O/c1
    5-10-3-1-2-9(6-10)7-13(21
    )20-12-8-19-5-4-11(12)14(
    16,17)18/h1-6,8H,7H2,(H,2
    0,21);
    LTODPBLUNCYZHX-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)(F)F; F
    C(F)(F)c1ccncc1NC(=O)Cc2cccc(Cl)c2; O=C(
    Nc1cnccc1C(F)(F)F)Cc1cccc(Cl)c1    		 2-(3-chlorophenyl)-N-[4-(trifluoromethyl)pyridin-3-yl]acetamide
    34971
    QXY
    ZINC000061637952    		 2 C19 H26 N4 O InChI=1S/C19H26N4O/c1-4-2
    1-9-11-22(12-10-21)19(24)
    18-7-5-17(6-8-18)14-23-16
    (3)13-15(2)20-23/h5-8,13H
    ,4,9-12,14H2,1-3H3;
    XFIDMUXINICVOV-UHFFFAOYSA-N    		 CCN1CCN(CC1)C(=O)c2ccc(cc2)Cn3c(cc(n3)C)
    C; C1CN(CCN1C(c2ccc(cc2)Cn3c(cc(n3)C)C)=
    O)CC; CCN1CCN(CC1)C(=O)c2ccc(Cn3nc(C)cc3
    C)cc2    		 {4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}(4-ethylpiperazin-1-yl)methanone
    34972
    QXZ
    CHEMBL537757
    ZINC000045202854    		 1 C23 H22 N6 O3 InChI=1S/C23H22N6O3/c1-13
    -18-12-24-23(26-15-10-19(
    30-2)21(32-4)20(11-15)31-
    3)28-29(18)22(25-13)17-9-
    14-7-5-6-8-16(14)27-17/h5
    -12,27H,1-4H3,(H,26,28);
    LXDPQXXUVGVIND-UHFFFAOYSA-N    		 Cc1c2cnc(nn2c(n1)c3cc4ccccc4[nH]3)Nc5cc(
    c(c(c5)OC)OC)OC; COc1cc(Nc2ncc3n(n2)c(nc
    3C)c4[nH]c5ccccc5c4)cc(OC)c1OC    		 7-(1~{H}-indol-2-yl)-5-methyl-~{N}-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
    34973
    QY0    		 1 C12 H16 N4 O InChI=1S/C12H16N4O/c17-10
    -4-2-1-3-9(10)16-12-8-5-6
    -13-11(8)14-7-15-12/h5-7,
    9-10,17H,1-4H2,(H2,13,14,
    15,16)/t9-,10+/m0/s1;
    FIVRTGMLMASIKD-VHSXEESVSA-N    		 O[C@@H]1CCCC[C@@H]1Nc2ncnc3[nH]ccc23; c1
    c[nH]c2c1c(ncn2)NC3CCCCC3O; c1c[nH]c2c1c
    (ncn2)N[C@H]3CCCC[C@H]3O; O[CH]1CCCC[CH]
    1Nc2ncnc3[nH]ccc23; OC1CCCCC1Nc1ncnc2[NH
    ]ccc21    		 (1R,2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
    34974
    QY1
    CHEMBL88712
    DB16346
    ZINC000000598193    		 13 C23 H23 N O3 InChI=1S/C23H23NO3/c25-23
    (26)22(17-6-1-2-7-17)18-1
    0-13-20(14-11-18)27-15-19
    -12-9-16-5-3-4-8-21(16)24
    -19/h3-5,8-14,17,22H,1-2,
    6-7,15H2,(H,25,26)/t22-/m
    1/s1;
    ZEYYDOLCHFETHQ-JOCHJYFZSA-N    		 c1ccc2c(c1)ccc(n2)COc3ccc(cc3)[C@@H](C4C
    CCC4)C(=O)O; OC(=O)[CH](C1CCCC1)c2ccc(OC
    c3ccc4ccccc4n3)cc2; OC(=O)[C@H](C1CCCC1)
    c2ccc(OCc3ccc4ccccc4n3)cc2; c1ccc2c(c1)c
    cc(n2)COc3ccc(cc3)C(C4CCCC4)C(=O)O; c1cc
    cc2ccc(nc12)COc3ccc(cc3)C(C(=O)O)C4CCCC4    		 (2R)-cyclopentyl{4-[(quinolin-2-yl)methoxy]phenyl}acetic acid
    34975
    QY2    		 1 C14 H13 N3 O2 S InChI=1S/C14H13N3O2S/c1-1
    9-17-14-16-13(18)12(20-14
    )8-9-4-5-11-10(7-9)3-2-6-
    15-11/h2-7,20H,8H2,1H3,(H
    ,16,17,18);
    MDVVXHGXULWASP-UHFFFAOYSA-N    		 CO\N=C1\NC(=O)C(=[SH]1)Cc2ccc3ncccc3c2;
    CON=C1NC(=O)C(=S1)Cc2ccc3c(c2)cccn3; CON
    =C1NC(=O)C(=[SH]1)Cc2ccc3ncccc3c2    		 2-methoxyimino-5-(quinolin-6-ylmethyl)-1,3-thiazol-4-one
    34976
    QY3    		 2 C21 H23 F N4 O4 S3 InChI=1S/C21H23FN4O4S3/c2
    2-18-4-2-1-3-17(18)20-8-5
    -15(31-20)14-25-9-11-26(1
    2-10-25)33(29,30)16-6-7-1
    9(23)21(13-16)32(24,27)28
    /h1-8,13H,9-12,14,23H2,(H
    2,24,27,28);
    XZSUFNHHISUATE-UHFFFAOYSA-N    		 Nc1ccc(cc1[S](N)(=O)=O)[S](=O)(=O)N2CCN(
    CC2)Cc3sc(cc3)c4ccccc4F; c1ccc(c(c1)c2cc
    c(s2)CN3CCN(CC3)S(=O)(=O)c4ccc(c(c4)S(=O
    )(=O)N)N)F    		 2-azanyl-5-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonyl-benzenesulfonamide
    34977
    QY4
    CHEMBL4637563    		 1 C28 H39 N3 O2 S InChI=1S/C28H39N3O2S/c1-3
    -4-5-8-15-23-20-25-26(30-
    34(29,32)33)18-19-28(25,2
    7(23)22-13-9-6-10-14-22)2
    1-31(2)24-16-11-7-12-17-2
    4/h6-7,9-14,16-17,25-26,3
    0H,3-5,8,15,18-21H2,1-2H3
    ,(H2,29,32,33)/t25-,26-,2
    8-/m0/s1;
    HMKCOKHJISOEPL-NSVAZKTRSA-N    		 CCCCCCC1=C([C@@]2(CC[C@@H]([C@@H]2C1)NS(
    =O)(=O)N)CN(C)c3ccccc3)c4ccccc4; CCCCCCC
    1=C(C2(CCC(C2C1)NS(=O)(=O)N)CN(C)c3ccccc
    3)c4ccccc4; C21(CCC(C1CC(CCCCCC)=C2c3ccc
    cc3)NS(N)(=O)=O)CN(C)c4ccccc4; CCCCCCC1=
    C(c2ccccc2)[C]3(CC[CH](N[S](N)(=O)=O)[CH
    ]3C1)CN(C)c4ccccc4; CCCCCCC1=C(c2ccccc2)
    [C@@]3(CC[C@H](N[S](N)(=O)=O)[C@@H]3C1)C
    N(C)c4ccccc4    		 N-[(8beta,11alpha,12alpha)-8-{[methyl(phenyl)amino]methyl}-1,6:7,14-dicycloprosta-1(6),2,4,7(14)-tetraen-11-yl]sulfuric diamide
    34978
    QY5    		 3 C24 H24 Br2 N8 O2 InChI=1S/C24H24Br2N8O2/c1
    -4-20(36)34(18-6-9-30-24(
    22(18)26)33-14-11-28-16(3
    3)3)12-7-19(35)31-17-5-8-
    29-23(21(17)25)32-13-10-2
    7-15(32)2/h5-6,8-11,13-14
    H,4,7,12H2,1-3H3,(H,29,31
    ,35);
    RPENKOSSMVOBLX-UHFFFAOYSA-N    		 CCC(=O)N(CCC(=O)Nc1ccnc(c1Br)n2ccnc2C)c3
    ccnc(c3Br)n4ccnc4C; CCC(=O)N(CCC(=O)Nc1c
    cnc(n2ccnc2C)c1Br)c3ccnc(n4ccnc4C)c3Br    		 ~{N}-[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-3-[[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-propanoyl-amino]propanamide
    34979
    QY6    		 2 C22 H20 Cl N3 O InChI=1S/C22H20ClN3O/c23-
    16-6-7-19-18(12-16)22(9-1
    0-25-19)8-3-11-26(21(22)2
    7)20-14-24-13-15-4-1-2-5-
    17(15)20/h1-2,4-7,12-14,2
    5H,3,8-11H2/t22-/m1/s1;
    GMEVLWIDIJTOMX-JOCHJYFZSA-N    		 c1ccc2c(c1)cncc2N3CCC[C@@]4(C3=O)CCNc5c4
    cc(cc5)Cl; O=C1N(CCCC11CCNc2ccc(Cl)cc21)
    c1cncc2ccccc21; Clc1ccc2NCC[C@]3(CCCN(C3
    =O)c4cncc5ccccc45)c2c1; Clc1ccc2NCC[C]3(
    CCCN(C3=O)c4cncc5ccccc45)c2c1; c1ccc2c(c
    1)cncc2N3CCCC4(C3=O)CCNc5c4cc(cc5)Cl    		 (3R)-6'-chloro-1-(isoquinolin-4-yl)-2',3'-dihydro-1'H-spiro[piperidine-3,4'-quinolin]-2-one
    34980
    QY7
    CHEMBL29097
    DB16739
    ZINC000001536875    		 12 C27 H34 Cl N O2 S InChI=1S/C27H34ClNO2S/c1-
    17(2)19-10-13-22-21(14-19
    )24(32-26(3,4)5)23(15-27(
    6,7)25(30)31)29(22)16-18-
    8-11-20(28)12-9-18/h8-14,
    17H,15-16H2,1-7H3,(H,30,3
    1);
    QAOAOVKBIIKRNL-UHFFFAOYSA-N    		 CC(C)c1ccc2c(c1)c(c(n2Cc3ccc(cc3)Cl)CC(C
    )(C)C(=O)O)SC(C)(C)C; CC(C)c1ccc2n(Cc3cc
    c(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2
    c1; c1c2c(ccc1C(C)C)n(c(c2SC(C)(C)C)CC(C
    (O)=O)(C)C)Cc3ccc(cc3)Cl    		 3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid
    34981
    QY8
    CHEMBL41044
    ZINC000100004527    		 2 C6 H6 N4 O InChI=1S/C6H6N4O/c7-6-9-4
    -3(1-2-8-4)5(11)10-6/h1-2
    H,(H4,7,8,9,10,11);
    OLAFFPNXVJANFR-UHFFFAOYSA-N    		 NC1=Nc2[nH]ccc2C(=O)N1; c1c[nH]c2c1C(=O)
    NC(=N2)N    		 2-amino-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one;
    2-azanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
    34982
    QY9
    CHEMBL289559
    ZINC000000388064    		 8 C8 H8 O2 InChI=1S/C8H8O2/c1-7(9)10
    -8-5-3-2-4-6-8/h2-6H,1H3;
    IPBVNPXQWQGGJP-UHFFFAOYSA-N    		 O=C(Oc1ccccc1)C; CC(=O)Oc1ccccc1 phenyl acetate
    34983
    QYA
    CHEMBL4171659    		 1 C12 H12 N4 O5 S InChI=1S/C12H12N4O5S/c13-
    22(20,21)9-3-1-8(2-4-9)14
    -11(18)7-16-6-5-10(17)15-
    12(16)19/h1-6H,7H2,(H,14,
    18)(H2,13,20,21)(H,15,17,
    19);
    FIFNUJTXJIFDBS-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)CN2C=CC(=O)NC2=O)S(=O)(=O
    )N; C1=CC(NC(N1CC(Nc2ccc(cc2)S(N)(=O)=O)
    =O)=O)=O; N[S](=O)(=O)c1ccc(NC(=O)CN2C=C
    C(=O)NC2=O)cc1    		 2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(4-sulfamoylphenyl)acetamide
    34984
    QYB
    CHEMBL2432026
    ZINC000089222701    		 2 C11 H8 N4 O InChI=1S/C11H8N4O/c16-11-
    8-9(7-4-2-1-3-5-7)14-15-1
    0(8)12-6-13-11/h1-6H,(H2,
    12,13,14,15,16);
    KCPLJPHQKPGNHT-UHFFFAOYSA-N    		 c1ccc(cc1)c2c3c(n[nH]2)N=CNC3=O; O=C1NC=
    Nc2n[nH]c(c3ccccc3)c12    		 3-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one;
    3-phenyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
    34985
    QYC    		 1 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
    -/m0/s1;
    HULQKGAWTDMSSA-WMZOPIPTSA-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; c1cc2c
    (c(c1)O)C[C@@H]([C@H]2NC(=O)c3ccc(cc3)NC
    (=O)NC4CC4)C(=O)O; O=C(NC1CC1)Nc1ccc(cc1
    )C(=O)NC1c2cccc(O)c2CC1C(=O)O; OC(=O)[C@
    H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NC(=O)
    NC4CC4)cc3    		 (1R,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    34986
    QYD    		 1 C17 H17 N3 O3 S InChI=1S/C17H17N3O3S/c21-
    17(18-14-6-8-15(9-7-14)20
    (22)23)19-10-11-24-16(12-
    19)13-4-2-1-3-5-13/h1-9,1
    6H,10-12H2,(H,18,21)/t16-
    /m1/s1;
    PNYRURHCCDDZLP-MRXNPFEDSA-N    		 [O-][N+](=O)c1ccc(NC(=O)N2CCS[CH](C2)c3c
    cccc3)cc1; [O-][N+](=O)c1ccc(NC(=O)N2CCS
    [C@H](C2)c3ccccc3)cc1; c1ccc(cc1)C2CN(CC
    S2)C(=O)Nc3ccc(cc3)[N+](=O)[O-]; c1ccc(c
    c1)[C@H]2CN(CCS2)C(=O)Nc3ccc(cc3)[N+](=O
    )[O-]    		 N-(4-NITROPHENYL)-2-PHENYL-THIOMORPHOLINE-4-CARBOXAMIDE
    34987
    QYE
    CHEMBL5089793    		 0 C7 H5 Cl N2 S InChI=1S/C7H5ClN2S/c8-5-3
    -10-7(9)4-1-2-11-6(4)5/h1
    -3H,(H2,9,10);
    DWRQGAFGEAHGJN-UHFFFAOYSA-N    		 c1csc2c1c(ncc2Cl)N; Nc1ncc(Cl)c2sccc12 7-chlorothieno[3,2-c]pyridin-4-amine;
    7-chloranylthieno[3,2-c]pyridin-4-amine
    34988
    QYF    		 1 C49 H69 N9 O16 InChI=1S/C49H69N9O16/c59-
    40(28-55-17-19-56(29-42(6
    2)63)21-23-58(31-44(66)67
    )24-22-57(20-18-55)30-43(
    64)65)51-27-32-8-12-35(13
    -9-32)45(68)52-39(26-33-1
    0-11-34-5-1-2-6-36(34)25-
    33)46(69)50-16-4-3-7-37(4
    7(70)71)53-49(74)54-38(48
    (72)73)14-15-41(60)61/h1-
    2,5-6,10-11,17,19,25,32,3
    5,37-39H,3-4,7-9,12-16,18
    ,20-24,26-31H2,(H,50,69)(
    H,51,59)(H,52,68)(H,60,61
    )(H,62,63)(H,64,65)(H,66,
    67)(H,70,71)(H,72,73)(H2,
    53,54,74)/b19-17-/t32-,35
    -,37-,38-,39-/m0/s1;
    HSCXZBRELHOSOQ-VOJMLHKOSA-N    		 c1ccc2cc(ccc2c1)C[C@@H](C(=O)NCCCC[C@@H]
    (C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC
    (=O)C3CCC(CC3)CNC(=O)CN/4CCN(CCN(CCN(/C=
    C4)CC(=O)O)CC(=O)O)CC(=O)O; OC(=O)CC[CH]
    (NC(=O)N[CH](CCCCNC(=O)[CH](Cc1ccc2ccccc
    2c1)NC(=O)[CH]3CC[CH](CC3)CNC(=O)CN4CCN(
    CCN(CCN(CC(O)=O)C=C4)CC(O)=O)CC(O)=O)C(O
    )=O)C(O)=O; OC(=O)CC[C@H](NC(=O)N[C@@H](
    CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C
    @@H]3CC[C@H](CC3)CNC(=O)CN\4CCN(CCN(CCN(
    CC(O)=O)\C=C\4)CC(O)=O)CC(O)=O)C(O)=O)C(
    O)=O; c1ccc2cc(ccc2c1)CC(C(=O)NCCCCC(C(=
    O)O)NC(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C3CCC
    (CC3)CNC(=O)CN4CCN(CCN(CCN(C=C4)CC(=O)O)
    CC(=O)O)CC(=O)O    		 (2~{S})-2-[[(2~{S})-6-[[(2~{S})-3-naphthalen-2-yl-2-[[4-[[2-[(11~{Z})-4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid
    34989
    QYG    		 0 C16 H18 N4 O5 InChI=1S/C16H18N4O5/c17-1
    1(5-6-13(18)22)15-19-12(1
    6(25)20(15)8-14(23)24)7-9
    -1-3-10(21)4-2-9/h1-4,7,1
    1,21H,5-6,8,17H2,(H2,18,2
    2)(H,23,24)/b12-7+/t11-/m
    0/s1;
    CWJMSFBCFPWHMJ-WBOGTDJTSA-N    		 c1cc(ccc1C=C2C(=O)N(C(=N2)C(CCC(=O)N)N)C
    C(=O)O)O; c1cc(ccc1/C=C/2\C(=O)N(C(=N2)[
    C@H](CCC(=O)N)N)CC(=O)O)O; N[CH](CCC(N)=
    O)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O; N[
    C@@H](CCC(N)=O)C1=NC(=C/c2ccc(O)cc2)/C(=
    O)N1CC(O)=O; C(=O)(O)CN1C(C(CCC(N)=O)N)=
    NC(\C1=O)=C\c2ccc(O)cc2    		 {(4E)-2-[(1S)-1,4-diamino-4-oxobutyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
    34990
    QYH
    CHEMBL2023701
    ZINC000000082261    		 2 C11 H12 N4 O InChI=1S/C11H12N4O/c1-16-
    8-4-2-7(3-5-8)9-6-10(12)1
    5-11(13)14-9/h2-6H,1H3,(H
    4,12,13,14,15);
    JVWGRSYEFVJHCX-UHFFFAOYSA-N    		 COc1ccc(cc1)c2cc(nc(n2)N)N; COc1ccc(cc1)
    c2cc(N)nc(N)n2    		 6-(4-methoxyphenyl)pyrimidine-2,4-diamine
    34991
    QYI    		 2 C20 H16 Cl F N2 O3 InChI=1S/C20H16ClFN2O3/c1
    -26-20(6-7-27-18-5-3-13(2
    1)8-16(18)20)19(25)24-17-
    11-23-10-12-2-4-14(22)9-1
    5(12)17/h2-5,8-11H,6-7H2,
    1H3,(H,24,25)/t20-/m0/s1;
    PAPXBUNGDDTTOJ-FQEVSTJZSA-N    		 CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3
    cc(cc4)F; COC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3
    cncc4c3cc(cc4)F; CO[C@]1(CCOc2ccc(Cl)cc1
    2)C(=O)Nc3cncc4ccc(F)cc34; Fc1cc2c(cc1)c
    ncc2NC(=O)C1(CCOc2ccc(Cl)cc21)OC; CO[C]1
    (CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccc(F)cc3
    4    		 (4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34992
    QYJ    		 4 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
    +/m0/s1;
    HULQKGAWTDMSSA-FUHWJXTLSA-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; c1cc2c
    (c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(cc3)N
    C(=O)NC4CC4)C(=O)O; O=C(NC1CC1)Nc1ccc(cc
    1)C(=O)NC1c2cccc(O)c2CC1C(=O)O; OC(=O)[C
    @H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NC(=O)
    NC4CC4)cc3    		 (1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    34993
    QYK
    CHEMBL5081135    		 1 C8 H6 Br N5 InChI=1S/C8H6BrN5/c1-14-6
    (9)4(2-10)5-7(11)12-3-13-
    8(5)14/h3H,1H3,(H2,11,12,
    13);
    IUMDMPJAQOGMFA-UHFFFAOYSA-N    		 Cn1c(Br)c(C#N)c2c(N)ncnc12; Cn1c2c(c(c1B
    r)C#N)c(ncn2)N    		 4-azanyl-6-bromanyl-7-methyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    34994
    QYM    		 4 C28 H37 N O3 InChI=1S/C28H37NO3/c1-28-
    17-24(18-4-8-21(9-5-18)32
    -15-14-29(2)3)27-22-11-7-
    20(30)16-19(22)6-10-23(27
    )25(28)12-13-26(28)31/h4-
    5,7-9,11,16,23-27,30-31H,
    6,10,12-15,17H2,1-3H3/t23
    -,24+,25-,26-,27-,28-/m0/
    s1;
    VBPPJMXMMHJPDP-QWGZUQTQSA-N    		 CN(C)CCOc1ccc(cc1)[CH]2C[C]3(C)[CH](O)CC
    [CH]3[CH]4CCc5cc(O)ccc5[CH]24; C[C@]12C[
    C@@H]([C@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C
    @@H]2O)O)c5ccc(cc5)OCCN(C)C; CN(C)CCOc1c
    cc(cc1)[C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[
    C@@H]4CCc5cc(O)ccc5[C@H]24; c1c3c(cc(c1)
    O)CCC4C2CCC(C2(CC(C34)c5ccc(cc5)OCCN(C)C
    )C)O; CC12CC(C3c4ccc(cc4CCC3C1CCC2O)O)c5
    ccc(cc5)OCCN(C)C    		 (9beta,11beta,17beta)-11-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1,3,5(10)-triene-3,17-diol;
    RU39411
    34995
    QYN    		 2 C22 H18 Cl N5 O3 S InChI=1S/C22H18ClN5O3S/c2
    3-16-6-5-15-12-28(32(30,3
    1)22-25-7-8-26-22)13-19(1
    8(15)9-16)21(29)27-20-11-
    24-10-14-3-1-2-4-17(14)20
    /h1-11,19H,12-13H2,(H,25,
    26)(H,27,29)/t19-/m1/s1;
    AVYNUDKWZTWDST-LJQANCHMSA-N    		 c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)C
    l)S(=O)(=O)c5[nH]ccn5; Clc1ccc2CN(C[CH](
    C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)c5[
    nH]ccn5; O=S(=O)(c1ncc[NH]1)N1Cc2ccc(Cl)
    cc2C(C1)C(=O)Nc1cncc2ccccc21; c1ccc2c(c1
    )cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=
    O)(=O)c5[nH]ccn5; Clc1ccc2CN(C[C@@H](C(=
    O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)c5[nH]
    ccn5    		 (4S)-6-chloro-2-(1H-imidazole-2-sulfonyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    34996
    QYO    		 1 C15 H15 F N4 O InChI=1S/C15H15FN4O/c16-8
    -1-4-11-12(5-8)20-15-13(1
    1)14(17-7-18-15)19-9-2-3-
    10(21)6-9/h1,4-5,7,9-10,2
    1H,2-3,6H2,(H2,17,18,19,2
    0)/t9-,10+/m1/s1;
    JNVGUGBOYHSUKL-ZJUUUORDSA-N    		 O[CH]1CC[CH](C1)Nc2ncnc3[nH]c4cc(F)ccc4c
    23; c1cc2c(cc1F)[nH]c3c2c(ncn3)NC4CCC(C4
    )O; c1cc2c(cc1F)[nH]c3c2c(ncn3)N[C@@H]4C
    C[C@@H](C4)O; O[C@H]1CC[C@H](C1)Nc2ncnc3
    [nH]c4cc(F)ccc4c23; OC1CCC(C1)Nc1ncnc2[N
    H]c3cc(F)ccc3c12    		 (1S,3R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol
    34997
    QYP    		 1 C16 H20 Br N O3 InChI=1S/C16H20BrNO3/c1-2
    -3-4-5-8-16(15(20)21)10-1
    4(19)18-13-7-6-11(17)9-12
    (13)16/h6-7,9H,2-5,8,10H2
    ,1H3,(H,18,19)(H,20,21)/t
    16-/m0/s1;
    YITBTWRVCLUBSR-INIZCTEOSA-N    		 CCCCCC[C@@]1(CC(=O)Nc2c1cc(cc2)Br)C(=O)O
    ; CCCCCC[C]1(CC(=O)Nc2ccc(Br)cc12)C(O)=O
    ; CCCCCC[C@@]1(CC(=O)Nc2ccc(Br)cc12)C(O)
    =O; CCCCCCC1(CC(=O)Nc2c1cc(cc2)Br)C(=O)O
    ; O=C(O)C1(CC(=O)Nc2ccc(Br)cc21)CCCCCC    		 (4S)-6-bromo-4-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
    34998
    QYQ
    CHEMBL4568735    		 2 C24 H27 Cl F3 N5 O4 S InChI=1S/C24H27ClF3N5O4S/
    c1-14(37-3)21-18(13-29-20
    -12-19(25)31-33(20)21)30-
    17-6-4-15(5-7-17)22(24(26
    ,27)28)32(2)23(34)16-8-10
    -38(35,36)11-9-16/h4-7,12
    -14,16,22,30H,8-11H2,1-3H
    3/t14-,22-/m0/s1;
    NVGROBHDOYRPAN-FPTDNZKUSA-N    		 CC(c1c(cnc2n1nc(c2)Cl)Nc3ccc(cc3)C(C(F)(
    F)F)N(C)C(=O)C4CCS(=O)(=O)CC4)OC; C[C@@H
    ](c1c(cnc2n1nc(c2)Cl)Nc3ccc(cc3)[C@@H](C
    (F)(F)F)N(C)C(=O)C4CCS(=O)(=O)CC4)OC; CO
    [C@@H](C)c1n2nc(Cl)cc2ncc1Nc3ccc(cc3)[C@
    H](N(C)C(=O)C4CC[S](=O)(=O)CC4)C(F)(F)F;
    CO[CH](C)c1n2nc(Cl)cc2ncc1Nc3ccc(cc3)[C
    H](N(C)C(=O)C4CC[S](=O)(=O)CC4)C(F)(F)F    		 ~{N}-[(1~{S})-1-[4-[[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-tris(fluoranyl)ethyl]-~{N}-methyl-1,1-bis(oxidanylidene)thiane-4-carboxamide
    34999
    QYR    		 1 C22 H20 Cl N3 O3 S InChI=1S/C22H20ClN3O3S/c2
    3-16-6-5-15-12-26(30(28,2
    9)17-7-8-17)13-20(19(15)9
    -16)22(27)25-21-11-24-10-
    14-3-1-2-4-18(14)21/h1-6,
    9-11,17,20H,7-8,12-13H2,(
    H,25,27)/t20-/m1/s1;
    ZZQVZHXOXZIEHC-HXUWFJFHSA-N    		 c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(
    cc4)Cl)S(=O)(=O)C5CC5; Clc1ccc2CN(C[CH](
    C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)C5C
    C5; O=S(=O)(C1CC1)N1Cc2ccc(Cl)cc2C(C1)C(
    =O)Nc1cncc2ccccc21; c1ccc2c(c1)cncc2NC(=
    O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)C5CC5; Cl
    c1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2
    c1)[S](=O)(=O)C5CC5    		 (4S)-6-chloro-2-(cyclopropanesulfonyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35000
    QYS
    CHEMBL5095608    		 6 C21 H35 F2 N3 O8 S InChI=1S/C21H35F2N3O8S/c1
    -12(2)9-15(26-20(30)34-11
    -13-3-6-21(22,23)7-4-13)1
    8(28)25-16(19(29)35(31,32
    )33)10-14-5-8-24-17(14)27
    /h12-16,19,29H,3-11H2,1-2
    H3,(H,24,27)(H,25,28)(H,2
    6,30)(H,31,32,33)/t14-,15
    -,16-,19?/m0/s1;
    BHZBRFONZANPNK-ZYHFAYPJSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC2CCC(CC2)(F)F; CC(C)C[C@@H](C
    (=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O
    )O)NC(=O)OCC2CCC(CC2)(F)F; CC(C)C[C@H](N
    C(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@
    H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O; C2(F)(
    CCC(COC(=O)NC(CC(C)C)C(NC(CC1C(=O)NCC1)C
    (S(=O)(=O)O)O)=O)CC2)F; CC(C)C[CH](NC(=O
    )OCC1CCC(F)(F)CC1)C(=O)N[CH](C[CH]2CCNC2
    =O)[CH](O)[S](O)(=O)=O    		 (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    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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