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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
    27801
    LW0
    ZINC000621430161    		 3 C17 H14 F N5 O InChI=1S/C17H14FN5O/c18-1
    1-5-3-4-10(8-11)17(24)19-
    15-9-14(16-20-22-23-21-16
    )12-6-1-2-7-13(12)15/h1-8
    ,14-15H,9H2,(H,19,24)(H,2
    0,21,22,23)/t14-,15+/m0/s
    1;
    AVOXPOBGAAXINB-LSDHHAIUSA-N    		 Fc1cccc(c1)C(=O)N[C@@H]2C[C@H](c3[nH]nnn
    3)c4ccccc24; c1ccc2c(c1)[C@H](C[C@H]2NC(
    =O)c3cccc(c3)F)c4[nH]nnn4; Fc1cccc(c1)C(
    =O)NC1CC(c2nnn[NH]2)c2ccccc12; c1ccc2c(c
    1)C(CC2NC(=O)c3cccc(c3)F)c4[nH]nnn4; Fc1
    cccc(c1)C(=O)N[CH]2C[CH](c3[nH]nnn3)c4cc
    ccc24    		 3-fluoro-N-[(1R,3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]benzamide
    27802
    LW1
    CHEMBL328441
    ZINC000000158751    		 7 C5 H4 O S InChI=1S/C5H4OS/c6-4-5-2-
    1-3-7-5/h1-4H;
    CNUDBTRUORMMPA-UHFFFAOYSA-N    		 O=Cc1sccc1; C(c1cccs1)=O; c1cc(sc1)C=O thiophene-2-carbaldehyde
    27803
    LW2
    ZINC000209871790    		 9 C8 H10 O3 S InChI=1S/C8H10O3S/c1-5(9)
    7(10)8(11)6-3-2-4-12-6/h2
    -4,7-8,10-11H,1H3/t7-,8-/
    m1/s1;
    IGRSBLNSJJCYEW-HTQZYQBOSA-N    		 CC(C(C(c1sccc1)O)O)=O; CC(=O)[C@@H](O)[C
    @H](O)c1sccc1; CC(=O)C(C(c1cccs1)O)O; CC
    (=O)[C@H]([C@@H](c1cccs1)O)O; CC(=O)[CH]
    (O)[CH](O)c1sccc1    		 (3S,4S)-3,4-dihydroxy-4-(thiophen-2-yl)butan-2-one
    27804
    LW3
    CHEMBL5201730    		 1 C9 H5 Br Cl N3 InChI=1S/C9H5BrClN3/c10-6
    -3-5-8(1-2-12)13-14-9(5)4
    -7(6)11/h3-4H,1H2,(H,13,1
    4);
    FAGVHGZPQSWXCE-UHFFFAOYSA-N    		 c1c2c(cc(c1Br)Cl)[nH]nc2CC#N; Clc1cc2[nH
    ]nc(CC#N)c2cc1Br    		 2-(5-bromanyl-6-chloranyl-1H-indazol-3-yl)ethanenitrile
    27805
    LW4
    CHEMBL565612
    DB12369
    ZINC000003973984    		 3 C25 H22 N6 O2 InChI=1S/C25H22N6O2/c1-30
    -10-12-31(13-11-30)25-27-
    19-9-5-3-7-16(19)22(28-25
    )21-20(23(32)29-24(21)33)
    17-14-26-18-8-4-2-6-15(17
    )18/h2-9,14,26H,10-13H2,1
    H3,(H,29,32,33);
    OAVGBZOFDPFGPJ-UHFFFAOYSA-N    		 CN1CCN(CC1)c2nc3ccccc3c(n2)C4=C(C(=O)NC4
    =O)c5c[nH]c6c5cccc6; O=C3C(c2c1ccccc1nc2
    )=C(C(=O)N3)c5nc(nc4ccccc45)N6CCN(C)CC6;
    CN1CCN(CC1)c2nc3ccccc3c(n2)C4=C(C(=O)NC
    4=O)c5c[nH]c6ccccc56    		 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1H-pyrrole-2,5-dione
    27806
    LW5
    CHEMBL4636881    		 2 C23 H27 F N2 O4 InChI=1S/C23H27FN2O4/c1-1
    4(16-6-4-3-5-7-16)30-21-1
    3-17(12-20(24)22(21)25-15
    (2)27)23(29)26-18-8-10-19
    (28)11-9-18/h3-7,12-14,18
    -19,28H,8-11H2,1-2H3,(H,2
    5,27)(H,26,29)/t14-,18-,1
    9-/m0/s1;
    FRBRZGLUFOZRGD-JVPBZIDWSA-N    		 C[CH](Oc1cc(cc(F)c1NC(C)=O)C(=O)N[CH]2CC
    [CH](O)CC2)c3ccccc3; C[C@H](Oc1cc(cc(F)c
    1NC(C)=O)C(=O)N[C@H]2CC[C@H](O)CC2)c3ccc
    cc3; C[C@@H](c1ccccc1)Oc2cc(cc(c2NC(=O)C
    )F)C(=O)NC3CCC(CC3)O; CC(c1ccccc1)Oc2cc(
    cc(c2NC(=O)C)F)C(=O)NC3CCC(CC3)O    		 4-acetamido-3-fluoranyl-~{N}-(4-oxidanylcyclohexyl)-5-[(1~{S})-1-phenylethoxy]benzamide
    27807
    LW6
    ZINC000001576624    		 1 C9 H7 N O InChI=1S/C9H7NO/c11-6-7-2
    -1-3-9-8(7)4-5-10-9/h1-6,
    10H;
    JFDDFGLNZWNJTK-UHFFFAOYSA-N    		 O=Cc1cccc2[nH]ccc12; c1cc(c2cc[nH]c2c1)C
    =O; O=Cc1cccc2[NH]ccc12    		 1H-indole-4-carbaldehyde
    27808
    LW7    		 2 C17 H17 N InChI=1S/C17H17N/c1-2-6-1
    4(7-3-1)10-11-17-16-9-5-4
    -8-15(16)12-13-18-17/h1-9
    H,10-13H2;
    GDEYQNLNJXESFX-UHFFFAOYSA-N    		 c1ccc(cc1)CCC2=NCCc3c2cccc3; C1Cc2ccccc2
    C(=N1)CCc3ccccc3    		 1-(2-phenylethyl)-3,4-dihydroisoquinoline
    27809
    LW8
    CHEMBL4303270
    ZINC000001530224    		 16 C9 H16 N3 O2 S InChI=1S/C9H15N3O2S/c1-12
    (2,3)7(8(13)14)4-6-5-10-9
    (15)11-6/h5,7H,4H2,1-3H3,
    (H2-,10,11,13,14,15)/p+1/
    t7-/m0/s1;
    SSISHJJTAXXQAX-ZETCQYMHSA-O    		 C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)O;
    C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)O; C[N+]
    (C)(C)[CH](CC1=CNC(=S)N1)C(O)=O; C[N+](C
    )(C)[C@@H](CC1=CNC(=S)N1)C(O)=O    		 trimethyl-[(2S)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium
    27810
    LW9
    ZINC000001855981    		 1 C9 H20 InChI=1S/C9H20/c1-4-7-8-9
    (5-2)6-3/h9H,4-8H2,1-3H3;
    PSVQKOKKLWHNRP-UHFFFAOYSA-N    		 CCCCC(CC)CC 3-ethylheptane
    27811
    LWA
    ZINC000000804618    		 7 C12 H14 N2 O3 InChI=1S/C12H14N2O3/c13-1
    1(15)8-3-5-9(6-4-8)14-12(
    16)10-2-1-7-17-10/h3-6,10
    H,1-2,7H2,(H2,13,15)(H,14
    ,16)/t10-/m0/s1;
    FSZYBIFIACXSAG-JTQLQIEISA-N    		 c1cc(ccc1C(=O)N)NC(=O)C2CCCO2; NC(=O)c1c
    cc(NC(=O)[C@@H]2CCCO2)cc1; c1cc(ccc1C(=O
    )N)NC(=O)[C@@H]2CCCO2; NC(=O)c1ccc(NC(=O
    )[CH]2CCCO2)cc1    		 (2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide
    27812
    LWB
    CHEMBL4639128    		 2 C30 H33 N5 O3 InChI=1S/C30H33N5O3/c1-18
    -29(20(3)38-34-18)24-12-2
    5-23(13-27(24)37-16-21-10
    -11-31-14-21)30-26(15-32-
    25)33-28(17-36-4)35(30)19
    (2)22-8-6-5-7-9-22/h5-9,1
    2-13,15,19,21,31H,10-11,1
    4,16-17H2,1-4H3/t19-,21+/
    m1/s1;
    ZORLJXWXFABTPZ-CTNGQTDRSA-N    		 Cc1c(c(on1)C)c2cc3c(cc2OCC4CCNC4)c5c(cn3
    )nc(n5C(C)c6ccccc6)COC; COCc1nc2cnc3cc(c
    (OC[CH]4CCNC4)cc3c2n1[CH](C)c5ccccc5)c6c
    (C)onc6C; COCc1nc2cnc3cc(c(OC[C@H]4CCNC4
    )cc3c2n1[C@H](C)c5ccccc5)c6c(C)onc6C; Cc
    1c(c(on1)C)c2cc3c(cc2OC[C@H]4CCNC4)c5c(c
    n3)nc(n5[C@H](C)c6ccccc6)COC    		 4-[2-(methoxymethyl)-1-[(1~{R})-1-phenylethyl]-8-[[(3~{S})-pyrrolidin-3-yl]methoxy]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
    27813
    LWD
    CHEMBL1400038
    ZINC000000359137    		 3 C16 H12 N2 O InChI=1S/C16H12N2O/c19-16
    (12-5-2-1-3-6-12)18-14-8-
    9-15-13(11-14)7-4-10-17-1
    5/h1-11H,(H,18,19);
    WQBDHSKBYRWNNN-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)Nc2ccc3c(c2)cccn3; O=C(Nc
    1ccc2ncccc2c1)c3ccccc3    		 ~{N}-quinolin-6-ylbenzamide
    27814
    LWE
    CHEMBL2268548
    ZINC000000967523    		 1 C10 H18 O InChI=1S/C10H18O/c1-7(2)9
    -5-4-8(3)6-10(9)11/h7-9H,
    4-6H2,1-3H3/t8-,9+/m0/s1;
    NFLGAXVYCFJBMK-DTWKUNHWSA-N    		 CC(C)[C@H]1CC[C@H](C)CC1=O; C[C@H]1CC[C@
    @H](C(=O)C1)C(C)C; CC1CCC(C(=O)C1)C(C)C;
    CC(C)[CH]1CC[CH](C)CC1=O    		 (+)-menthone
    27815
    LWF
    ZINC000076594660    		 0 C7 H10 F2 O2 InChI=1S/C7H10F2O2/c8-7(9
    )3-1-2-5(4-7)6(10)11/h5H,
    1-4H2,(H,10,11)/t5-/m1/s1;
    GSVZSOJKYXYXAX-RXMQYKEDSA-N    		 C1C[C@H](CC(C1)(F)F)C(=O)O; C1CC(CC(C1)(
    F)F)C(=O)O; OC(=O)[CH]1CCCC(F)(F)C1; OC(
    =O)[C@@H]1CCCC(F)(F)C1    		 (1~{R})-3,3-bis(fluoranyl)cyclohexane-1-carboxylic acid
    27816
    LWG
    CHEMBL583144
    ZINC000044717144    		 1 C10 H4 Cl2 N2 O S InChI=1S/C10H4Cl2N2OS/c11
    -4-1-2-5(12)8-6(4)7-9(16-
    8)10(15)14-3-13-7/h1-3H,(
    H,13,14,15);
    DJUSDFVEBBYFFL-UHFFFAOYSA-N    		 Clc2c3sc1c(N=CNC1=O)c3c(Cl)cc2; Clc1ccc(
    Cl)c2c1sc3C(=O)NC=Nc23; c1cc(c2c(c1Cl)c3
    c(s2)C(=O)NC=N3)Cl    		 6,9-dichloro[1]benzothieno[3,2-d]pyrimidin-4(3H)-one
    27817
    LWH
    CHEMBL1234108
    ZINC000058639130    		 1 C21 H20 N6 O InChI=1S/C21H20N6O/c28-19
    -6-5-13(17-8-10-23-27-17)
    11-16(19)21-25-18-4-2-1-3
    -15(18)20(26-21)24-14-7-9
    -22-12-14/h1-6,8,10-11,14
    ,22,28H,7,9,12H2,(H,23,27
    )(H,24,25,26)/t14-/m0/s1;
    DZNFGQDAMCNMLC-AWEZNQCLSA-N    		 c1ccc2c(c1)c(nc(n2)c3cc(ccc3O)c4ccn[nH]4
    )NC5CCNC5; Oc1ccc(cc1c2nc(N[CH]3CCNC3)c4
    ccccc4n2)c5[nH]ncc5; Oc1ccc(cc1c2nc(N[C@
    H]3CCNC3)c4ccccc4n2)c5[nH]ncc5; n1c(nc3c
    (c1NC2CCNC2)cccc3)c5cc(c4ccnn4)ccc5O; c1
    ccc2c(c1)c(nc(n2)c3cc(ccc3O)c4ccn[nH]4)N
    [C@H]5CCNC5    		 4-(1H-pyrazol-5-yl)-2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol
    27818
    LWI
    ZINC000004241964    		 0 C10 H14 N2 O2 InChI=1S/C10H14N2O2/c11-6
    -8-4-2-1-3-7(8)5-9(12)10(
    13)14/h1-4,9H,5-6,11-12H2
    ,(H,13,14)/t9-/m0/s1;
    RDAKEAJYLGZEEA-VIFPVBQESA-N    		 NC(Cc1ccccc1CN)C(O)=O; c1ccc(c(c1)C[C@@H
    ](C(=O)O)N)CN; NCc1ccccc1C[C@H](N)C(O)=O
    ; NCc1ccccc1C[CH](N)C(O)=O; c1ccc(c(c1)C
    C(C(=O)O)N)CN    		 2-(aminomethyl)-L-phenylalanine
    27819
    LWJ
    CHEMBL3907479
    DB12903
    ZINC000098209140    		 2 C20 H16 N6 O InChI=1S/C20H16N6O/c1-11-
    23-16-7-6-13(9-17(16)24-1
    1)26-20(21)14(10-22-26)19
    (27)18-8-12-4-2-3-5-15(12
    )25-18/h2-10,25H,21H2,1H3
    ,(H,23,24);
    BEMNJULZEQTDJY-UHFFFAOYSA-N    		 Cc1[nH]c2cc(ccc2n1)n3c(c(cn3)C(=O)c4cc5c
    cccc5[nH]4)N; Cc1[nH]c2cc(ccc2n1)n3ncc(c
    3N)C(=O)c4[nH]c5ccccc5c4; O=C(c1c(N)n(nc
    1)c3cc2nc(nc2cc3)C)c5cc4ccccc4n5    		 [5-amino-1-(2-methyl-1H-benzimidazol-6-yl)-1H-pyrazol-4-yl](1H-indol-2-yl)methanone
    27820
    LWK    		 4 C25 H27 N3 O3 InChI=1S/C25H27N3O3/c29-2
    3-9-8-22(24(30)26-23)28-1
    6-20-14-19(6-7-21(20)25(2
    8)31)18-10-12-27(13-11-18
    )15-17-4-2-1-3-5-17/h1-7,
    14,18,22H,8-13,15-16H2,(H
    ,26,29,30)/t22-/m0/s1;
    OMISHRJQMYQPMG-QFIPXVFZSA-N    		 O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)C1CCN(Cc2
    ccccc2)CC1; c1ccc(cc1)CN2CCC(CC2)c3ccc4c
    (c3)CN(C4=O)C5CCC(=O)NC5=O; O=C1CC[CH](N
    2Cc3cc(ccc3C2=O)C4CCN(CC4)Cc5ccccc5)C(=O
    )N1; c1ccc(cc1)CN2CCC(CC2)c3ccc4c(c3)CN(
    C4=O)[C@H]5CCC(=O)NC5=O; O=C1CC[C@H](N2C
    c3cc(ccc3C2=O)C4CCN(CC4)Cc5ccccc5)C(=O)N
    1    		 (3S)-3-[5-(1-benzylpiperidin-4-yl)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione
    27821
    LWL    		 4 C11 H17 N4 O InChI=1S/C11H16N4O/c1-15(
    2,3)9-11(16)14-13-8-10-6-
    4-5-7-12-10/h4-8H,9H2,1-3
    H3/p+1;
    DQSNXLQZLFKDAM-UHFFFAOYSA-O    		 C[N+](C)(C)CC(=O)NN=Cc1ccccn1; C[N+](C)(
    C)CC(=O)N/N=C/c1ccccn1    		 N,N,N-trimethyl-2-oxo-2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium;
    ~{N}-[(~{E})-pyridin-2-ylmethylideneamino]-2-(trimethyl-$l^{4}-azanyl)ethanamide
    27822
    LWM
    ZINC000058633690    		 0 C11 H18 N5 O7 P InChI=1S/C11H18N5O7P/c12-
    11-15-9(8(13-4-17)10(19)1
    6-11)14-6-1-5(7(18)2-6)3-
    23-24(20,21)22/h4-7,18H,1
    -3H2,(H,13,17)(H2,20,21,2
    2)(H4,12,14,15,16,19)/t5-
    ,6-,7+/m1/s1;
    UQRLPMGPCBTFTR-QYNIQEEDSA-N    		 C1C(CC(C1COP(=O)(O)O)O)NC2=C(C(=O)NC(=N2
    )N)NC=O; O=C1C(NC=O)=C(N=C(N)N1)NC2CC(CO
    P(=O)(O)O)C(O)C2; NC1=NC(=C(NC=O)C(=O)N1
    )N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)C2
    ; C1[C@H](C[C@@H]([C@H]1COP(=O)(O)O)O)NC
    2=C(C(=O)NC(=N2)N)NC=O; NC1=NC(=C(NC=O)C
    (=O)N1)N[CH]2C[CH](O)[CH](CO[P](O)(O)=O)
    C2    		 [(1R,2S,4R)-4-{[2-amino-5-(formylamino)-6-oxo-1,6-dihydropyrimidin-4-yl]amino}-2-hydroxycyclopentyl]methyl dihydrogen phosphate
    27823
    LWN
    CHEMBL3988766    		 1 C15 H14 F2 N6 O2 InChI=1S/C15H14F2N6O2/c1-
    23-14-9(6-19-23)13(18-7-1
    2(24)25-2)21-15(22-14)20-
    8-3-4-10(16)11(17)5-8/h3-
    6H,7H2,1-2H3,(H2,18,20,21
    ,22);
    IIDIQDPMMHWKNL-UHFFFAOYSA-N    		 Cn1c2c(cn1)c(nc(n2)Nc3ccc(c(c3)F)F)NCC(=
    O)OC; COC(=O)CNc1nc(Nc2ccc(F)c(F)c2)nc3n
    (C)ncc13    		 methyl 2-[[6-[[3,4-bis(fluoranyl)phenyl]amino]-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanoate
    27824
    LWO
    CHEMBL2442059
    ZINC000096940059    		 1 C20 H19 N5 O S InChI=1S/C20H19N5OS/c1-21
    -16-6-8-17(9-7-16)24(12-1
    5-10-11-27-14-15)20(26)13
    -25-19-5-3-2-4-18(19)22-2
    3-25/h2-11,14,21H,12-13H2
    ,1H3;
    RMLYDSUPMGBCJP-UHFFFAOYSA-N    		 CNc1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4n
    n3; O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(
    NC)cc1; CNc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3n
    nc4ccccc34    		 2-(1H-benzotriazol-1-yl)-N-[4-(methylamino)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
    27825
    LWQ
    CHEMBL409247
    ZINC000003986163    		 0 C27 H23 N5 O2 InChI=1S/C27H21N5O2/c1-31
    -16-20(14-18-8-3-5-12-24(
    18)31)28-26(33)22-10-7-11
    -23(30-22)27(34)29-21-15-
    19-9-4-6-13-25(19)32(2)17
    -21/h3-17H,1-2H3/p+2;
    KPOOEJJPTYXNTN-UHFFFAOYSA-P    		 C[n+]1cc(cc2c1cccc2)NC(=O)c3cccc(n3)C(=O
    )Nc4cc5ccccc5[n+](c4)C; C[n+]1cc(NC(=O)c
    2cccc(n2)C(=O)Nc3cc4ccccc4[n+](C)c3)cc5c
    cccc15    		 ~{N}2,~{N}6-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide
    27826
    LWR    		 3 C53 H84 N2 O13 InChI=1S/C53H84N2O13/c1-1
    2-66-54-41-31-45(35(5)28-
    39-22-24-43(56)46(29-39)6
    4-10)67-52(61)42-20-16-17
    -25-55(42)51(60)50(59)53(
    62)38(8)21-23-40(68-53)30
    -44(63-9)33(3)19-15-13-14
    -18-32(2)26-36(6)47(57)49
    (65-11)48(58)37(7)27-34(4
    1)4/h13-15,18-19,27,32,34
    -36,38-40,42-46,48-49,56,
    58,62H,12,16-17,20-26,28-
    31H2,1-11H3/b15-13+,18-14
    +,33-19+,37-27+,54-41-/t3
    2-,34-,35-,36-,38-,39+,40
    +,42+,43-,44+,45+,46-,48-
    ,49+,53-/m1/s1;
    IXUFGPUKUHVQKU-PMNVLHNXSA-N    		 CCO/N=C\1/C[C@H](OC(=O)[C@@H]2CCCCN2C(=O
    )C(=O)[C@]3([C@@H](CC[C@H](O3)C[C@@H](/C
    (=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@
    @H](/C(=C/[C@H]1C)/C)O)OC)C)C)/C)OC)C)O)
    [C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O;
    CCON=C1C[CH](OC(=O)[CH]2CCCCN2C(=O)C(=O)
    [C]3(O)O[CH](CC[CH]3C)C[CH](OC)C(=CC=CC=
    C[CH](C)C[CH](C)C(=O)[CH](OC)[CH](O)C(=C
    [CH]1C)C)C)[CH](C)C[CH]4CC[CH](O)[CH](C4
    )OC; CCON=C1CC(OC(=O)C2CCCCN2C(=O)C(=O)C
    3(C(CCC(O3)CC(C(=CC=CC=CC(CC(C(=O)C(C(C(
    =CC1C)C)O)OC)C)C)C)OC)C)O)C(C)CC4CCC(C(C
    4)OC)O; OC1CCC(CC1OC)CC(C)C1OC(=O)C2CCCC
    N2C(=O)C(=O)C2(O)OC(CC(OC)C(C)=CC=CC=CC(
    C)CC(C)C(=O)C(OC)C(O)C(C)=CC(C)C(=N\OCC)
    /C1)CCC2C; CCO\N=C/1C[C@H](OC(=O)[C@@H]2
    CCCCN2C(=O)C(=O)[C@]3(O)O[C@@H](CC[C@H]3
    C)C[C@H](OC)C(=C\C=C\C=C\[C@@H](C)C[C@@H
    ](C)C(=O)[C@H](OC)[C@H](O)/C(=C/[C@H]/1C
    )C)\C)[C@H](C)C[C@@H]4CC[C@@H](O)[C@@H](
    C4)OC    		 (3S,5Z,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5-(ethoxyimino)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone
    27827
    LWS
    CHEMBL4534216
    ZINC000230473005    		 1 C15 H15 F N2 O InChI=1S/C15H15FN2O/c1-15
    (2)10-7-9(12-5-4-6-18(12)
    3)8-11(16)13(10)17-14(15)
    19/h4-8H,1-3H3,(H,17,19);
    HNCQSUFMNDUIEX-UHFFFAOYSA-N    		 Cn1cccc1c2cc(F)c3NC(=O)C(C)(C)c3c2; CC1(
    c2cc(cc(c2NC1=O)F)c3cccn3C)C    		 7-fluoranyl-3,3-dimethyl-5-(1-methylpyrrol-2-yl)-1H-indol-2-one
    27828
    LWT    		 1 C18 H19 Cl N2 O2 S InChI=1S/C18H19ClN2O2S/c1
    9-16-7-2-1-4-14(16)18-13-
    6-3-5-12(13)15-10-11(24(2
    0,22)23)8-9-17(15)21-18/h
    1-2,4,7-10,12-13,18,21H,3
    ,5-6H2,(H2,20,22,23)/t12-
    ,13+,18-/m0/s1;
    OHOLRUMFOHOXGB-JCGVRSQUSA-N    		 N[S](=O)(=O)c1ccc2N[C@@H]([C@@H]3CCC[C@@
    H]3c2c1)c4ccccc4Cl; c1ccc(c(c1)C2C3CCCC3
    c4cc(ccc4N2)S(=O)(=O)N)Cl; c1ccc(c(c1)[C
    @@H]2[C@@H]3CCC[C@@H]3c4cc(ccc4N2)S(=O)(
    =O)N)Cl; N[S](=O)(=O)c1ccc2N[CH]([CH]3CC
    C[CH]3c2c1)c4ccccc4Cl    		 4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
    27829
    LWU    		 1 C19 H20 N5 O3 InChI=1S/C19H19N5O3/c25-1
    7(13-24-9-5-2-6-10-24)23-
    20-12-15-11-16(19(26)27)2
    2-18(21-15)14-7-3-1-4-8-1
    4/h1-11,19-20,26-27H,12-1
    3H2/p+1;
    JPVVLHGFGWJHHI-UHFFFAOYSA-O    		 c1ccc(cc1)c2nc(cc(n2)C(O)O)CNNC(=O)C[n+]
    3ccccc3; OC(O)c1cc(CNNC(=O)C[n+]2ccccc2)
    nc(n1)c3ccccc3    		 1-(2-(2-((6-(dihydroxymethyl)-2-phenylpyrimidin-4-yl)methylene)hydrazineyl)-2-oxoethyl)pyridin-1-ium;
    ~{N}'-[[6-[bis(oxidanyl)methyl]-2-phenyl-pyrimidin-4-yl]methyl]-2-pyridin-1-yl-ethanehydrazide
    27830
    LWV
    CHEMBL1333997
    ZINC000000152601    		 3 C10 H14 N2 O InChI=1S/C10H14N2O/c11-9-
    3-1-2-4-10(9)12-5-7-13-8-
    6-12/h1-4H,5-8,11H2;
    QKWLVAYDAHQMLG-UHFFFAOYSA-N    		 c1ccc(c(c1)N)N2CCOCC2; Nc1ccccc1N2CCOCC2 2-morpholin-4-ylaniline
    27831
    LWW
    CHEMBL2419503
    ZINC000095920881    		 2 C21 H17 N3 O3 S InChI=1S/C21H17N3O3S/c25-
    21(20-12-16-14-22-11-10-1
    9(16)24-20)23-13-15-6-8-1
    8(9-7-15)28(26,27)17-4-2-
    1-3-5-17/h1-12,14,24H,13H
    2,(H,23,25);
    LGQSNALVWIMFPP-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc
    4cnccc4[nH]3; O=C(NCc1ccc(cc1)[S](=O)(=O
    )c2ccccc2)c3[nH]c4ccncc4c3; O=S(=O)(c1cc
    ccc1)c2ccc(cc2)CNC(=O)c4cc3c(ccnc3)n4    		 N-(4-(phenylsulfonyl)benzyl)-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
    27832
    LWX    		 4 C30 H33 Br N6 O2 InChI=1S/C30H33BrN6O2/c1-
    20-16-22(9-10-27(20)36-13
    -11-35(2)12-14-36)33-30-3
    2-18-21-17-25(24-7-3-4-8-
    26(24)31)29(38)37(28(21)3
    4-30)19-23-6-5-15-39-23/h
    3-4,7-10,16-18,23H,5-6,11
    -15,19H2,1-2H3,(H,32,33,3
    4)/t23-/m0/s1;
    MMGYUMBPTKHMTO-QHCPKHFHSA-N    		 Cc1cc(ccc1N2CCN(CC2)C)Nc3ncc4c(n3)N(C(=O
    )C(=C4)c5ccccc5Br)C[C@@H]6CCCO6; CN1CCN(
    CC1)c2ccc(Nc3ncc4C=C(C(=O)N(C[CH]5CCCO5)
    c4n3)c6ccccc6Br)cc2C; Cc1cc(ccc1N2CCN(CC
    2)C)Nc3ncc4c(n3)N(C(=O)C(=C4)c5ccccc5Br)
    CC6CCCO6; CN1CCN(CC1)c2ccc(Nc3ncc4C=C(C(
    =O)N(C[C@@H]5CCCO5)c4n3)c6ccccc6Br)cc2C    		 6-(2-bromophenyl)-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[[(2S)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
    27833
    LWY    		 16 C6 H12 N O4 P InChI=1S/C6H12NO4P/c1-12(
    10,11)7-4-2-3-5(7)6(8)9/h
    5H,2-4H2,1H3,(H,8,9)(H,10
    ,11)/t5-/m0/s1;
    IIXOSEXCIQDQTO-YFKPBYRVSA-N    		 C[P](O)(=O)N1CCC[C@H]1C(O)=O; C[P](O)(=O
    )N1CCC[CH]1C(O)=O; C[P@](=O)(N1CCC[C@H]1
    C(=O)O)O; CP(=O)(N1CCCC1C(=O)O)O    		 1-[(R)-hydroxy(methyl)phosphoryl]-L-proline
    27834
    LWZ    		 1 C6 H10 N4 O S2 InChI=1S/C6H10N4OS2/c11-5
    (1-6(12)13)7-2-4-3-8-10-9
    -4/h3,6,12-13H,1-2H2,(H,7
    ,11)(H,8,9,10);
    AIOYUZNWKHEZES-UHFFFAOYSA-N    		 c1c(nn[nH]1)CNC(=O)CC(S)S; SC(S)CC(=O)NC
    c1c[nH]nn1    		 3,3-bis(sulfanyl)-~{N}-(1~{H}-1,2,3-triazol-4-ylmethyl)propanamide
    27835
    LX0
    CHEMBL470084
    ZINC000040395096    		 1 C24 H24 N6 O2 InChI=1S/C24H24N6O2/c1-14
    (18-11-10-16-4-2-3-5-19(1
    6)13-18)27-24-29-21(28-23
    (26)30-24)17-8-6-15(7-9-1
    7)12-20(25)22(31)32/h2-11
    ,13-14,20H,12,25H2,1H3,(H
    ,31,32)(H3,26,27,28,29,30
    )/t14-,20+/m1/s1;
    UXYOCRLZKBFANG-VLIAUNLRSA-N    		 C[C@@H](Nc1nc(N)nc(n1)c2ccc(C[C@H](N)C(O
    )=O)cc2)c3ccc4ccccc4c3; CC(c1ccc2ccccc2c
    1)Nc3nc(nc(n3)N)c4ccc(cc4)CC(C(=O)O)N; C
    [C@H](c1ccc2ccccc2c1)Nc3nc(nc(n3)N)c4ccc
    (cc4)C[C@@H](C(=O)O)N; O=C(O)C(N)Cc4ccc(
    c1nc(nc(n1)NC(c3cc2ccccc2cc3)C)N)cc4; C[
    CH](Nc1nc(N)nc(n1)c2ccc(C[CH](N)C(O)=O)c
    c2)c3ccc4ccccc4c3    		 4-(4-amino-6-{[(1R)-1-naphthalen-2-ylethyl]amino}-1,3,5-triazin-2-yl)-L-phenylalanine
    27836
    LX1
    ZINC000006494205    		 4 C5 H13 O7 P InChI=1S/C5H13O7P/c1-3(6)
    5(8)4(7)2-12-13(9,10)11/h
    3-8H,2H2,1H3,(H2,9,10,11)
    /t3-,4+,5+/m1/s1;
    YPXGTKHZRCDZTL-WISUUJSJSA-N    		 O=P(O)(O)OCC(O)C(O)C(O)C; CC(C(C(COP(=O)
    (O)O)O)O)O; C[C@H]([C@@H]([C@H](COP(=O)(
    O)O)O)O)O; C[C@@H](O)[C@H](O)[C@@H](O)CO
    [P](O)(O)=O; C[CH](O)[CH](O)[CH](O)CO[P]
    (O)(O)=O    		 L-XYLULOSE 5-PHOSPHATE
    27837
    LX2
    CHEMBL446208
    ZINC000039716198    		 2 C35 H32 Cl F3 N2 O3 InChI=1S/C35H32ClF3N2O3/c
    36-34-27(14-7-15-30(34)35
    (37,38)39)22-40(23-29(25-
    10-3-1-4-11-25)26-12-5-2-
    6-13-26)19-9-21-44-32-17-
    8-16-31-28(32)18-20-41(31
    )24-33(42)43/h1-8,10-18,2
    0,29H,9,19,21-24H2,(H,42,
    43);
    RHWNXOWPCIQOAH-UHFFFAOYSA-N    		 c1ccc(cc1)C(CN(CCCOc2cccc3c2ccn3CC(=O)O)
    Cc4cccc(c4Cl)C(F)(F)F)c5ccccc5; c1ccc(cc
    1)C(C[N@](CCCOc2cccc3c2ccn3CC(=O)O)Cc4cc
    cc(c4Cl)C(F)(F)F)c5ccccc5; OC(=O)Cn1ccc2
    c(OCCCN(CC(c3ccccc3)c4ccccc4)Cc5cccc(c5C
    l)C(F)(F)F)cccc12; FC(F)(F)c1cccc(c1Cl)C
    N(CC(c2ccccc2)c3ccccc3)CCCOc4cccc5c4ccn5
    CC(=O)O    		 [4-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)-1H-indol-1-yl]acetic acid
    27838
    LX3
    CHEMBL4203464    		 1 C28 H42 O3 InChI=1S/C28H42O3/c1-5-6-
    13-23(15-16-24-19-26(29)2
    0-27(30)21(24)2)25-14-10-
    12-22(18-25)11-8-7-9-17-2
    8(3,4)31/h10,12,14-16,18,
    26-27,29-31H,2,5-9,11,13,
    17,19-20H2,1,3-4H3/b23-15
    +,24-16-/t26-,27+/m1/s1;
    UWAWDTCFOCGFNY-NTWKYLMFSA-N    		 CCCCC(=CC=C1CC(CC(C1=C)O)O)c2cccc(c2)CCC
    CCC(C)(C)O; CCCC\C(=C/C=C\1C[C@@H](O)C[C
    @H](O)C\1=C)c2cccc(CCCCCC(C)(C)O)c2; CCC
    C/C(=C\C=C/1\C[C@H](C[C@@H](C1=C)O)O)/c2
    cccc(c2)CCCCCC(C)(C)O; CCCCC(=CC=C1C[CH]
    (O)C[CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2    		 (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hept-2-enylidene]cyclohexane-1,3-diol
    27839
    LX4
    CHEMBL1584433
    ZINC000000359210    		 1 C10 H16 N2 O2 InChI=1S/C10H16N2O2/c13-9
    -7-12(6-5-11-9)10(14)8-3-
    1-2-4-8/h8H,1-7H2,(H,11,1
    3);
    UOBXMAPJTCMNSY-UHFFFAOYSA-N    		 O=C1CN(CCN1)C(=O)C2CCCC2; C1CCC(C1)C(=O)
    N2CCNC(=O)C2    		 4-cyclopentylcarbonylpiperazin-2-one
    27840
    LX5    		 4 C6 H12 O7 S InChI=1S/C6H12O7S/c7-2-3-
    5(13-14(10,11)12)1-4(8)6(
    3)9/h3-9H,1-2H2,(H,10,11,
    12)/t3-,4+,5+,6+/m1/s1;
    WLWVVBPJYHXDMI-VANKVMQKSA-N    		 OC[CH]1[CH](O)[CH](O)C[CH]1O[S](O)(=O)=O
    ; OC[C@H]1[C@H](O)[C@@H](O)C[C@@H]1O[S](
    O)(=O)=O; C1[C@@H]([C@H]([C@@H]([C@H]1OS
    (=O)(=O)O)CO)O)O; C1C(C(C(C1OS(=O)(=O)O)
    CO)O)O    		 [(1~{S},2~{S},3~{S},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl] hydrogen sulfate
    27841
    LX6
    CHEMBL1632047
    ZINC000000126979    		 2 C9 H10 N2 S InChI=1S/C9H10N2S/c10-5-7
    -6-3-1-2-4-8(6)12-9(7)11/
    h1-4,11H2;
    ADHVMGAFAKSNOM-UHFFFAOYSA-N    		 Nc1sc2CCCCc2c1C#N; N#Cc1c2CCCCc2sc1N; C1
    CCc2c(c(c(s2)N)C#N)C1    		 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
    27842
    LX7
    ZINC000000102761    		 3 C8 H7 F3 N2 O S InChI=1S/C8H7F3N2OS/c9-8(
    10,11)14-6-3-1-5(2-4-6)13
    -7(12)15/h1-4H,(H3,12,13,
    15);
    UCOXNOVULREFCO-UHFFFAOYSA-N    		 NC(=S)Nc1ccc(OC(F)(F)F)cc1; c1cc(ccc1NC(
    =S)N)OC(F)(F)F    		 1-[4-(trifluoromethyloxy)phenyl]thiourea
    27843
    LX8
    CHEMBL3577084
    ZINC000001558484    		 1 C21 H24 O5 InChI=1S/C21H24O5/c1-7-20
    (3,4)15-9-13-8-14-10-18(2
    1(5,6)26-12(2)22)24-16(14
    )11-17(13)25-19(15)23/h7-
    9,11,18H,1,10H2,2-6H3/t18
    -/m0/s1;
    AWMHMGFGCLBSAY-SFHVURJKSA-N    		 CC(=O)OC(C)(C)[C@@H]1Cc2cc3c(cc2O1)OC(=O
    )C(=C3)C(C)(C)C=C; CC(=O)OC(C)(C)C1Cc2cc
    3c(cc2O1)OC(=O)C(=C3)C(C)(C)C=C; CC(=O)O
    C(C)(C)[C@@H]1Cc2cc3C=C(C(=O)Oc3cc2O1)C(
    C)(C)C=C; O=C(OC(C)(C)C3Oc2cc1OC(=O)C(=C
    c1cc2C3)C(/C=C)(C)C)C; CC(=O)OC(C)(C)[CH
    ]1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C    		 2-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]propan-2-yl acetate
    27844
    LX9
    CHEMBL597839
    ZINC000044460344    		 1 C26 H21 N5 O InChI=1S/C26H21N5O/c27-25
    -23(19-6-7-22-20(12-19)9-
    11-29-26(22)32)15-31(30-2
    5)21-3-1-2-17(13-21)18-5-
    4-16-8-10-28-24(16)14-18/
    h1-8,10,12-15,28H,9,11H2,
    (H2,27,30)(H,29,32);
    ZTKOUSVWVUFWQC-UHFFFAOYSA-N    		 c1cc(cc(c1)n2cc(c(n2)N)c3ccc4c(c3)CCNC4=
    O)c5ccc6cc[nH]c6c5; Nc1nn(cc1c2ccc3C(=O)
    NCCc3c2)c4cccc(c4)c5ccc6cc[nH]c6c5    		 6-{3-amino-1-[3-(1H-indol-6-yl)phenyl]-1H-pyrazol-4-yl}-3,4-dihydroisoquinolin-1(2H)-one
    27845
    LXA
    CHEMBL1409021
    ZINC000000200675    		 10 C11 H13 N3 O2 InChI=1S/C11H13N3O2/c1-16
    -7-11(15)12-6-10-13-8-4-2
    -3-5-9(8)14-10/h2-5H,6-7H
    2,1H3,(H,12,15)(H,13,14);
    LZINBAGZNCYRNQ-UHFFFAOYSA-N    		 COCC(=O)NCc1[nH]c2ccccc2n1 ~{N}-(1~{H}-benzimidazol-2-ylmethyl)-2-methoxy-ethanamide
    27846
    LXB
    ZINC000000901459    		 0 C8 H15 N O6 InChI=1S/C8H15NO6/c1-3(11
    )9-5-7(13)6(12)4(2-10)15-
    8(5)14/h4-8,10,12-14H,2H2
    ,1H3,(H,9,11)/t4-,5-,6+,7
    +,8-/m1/s1;
    OVRNDRQMDRJTHS-QQGCVABSSA-N    		 CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1
    O; CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](
    O)[C@H]1O; O=C(NC1C(O)C(O)C(OC1O)CO)C; C
    C(=O)NC1C(C(C(OC1O)CO)O)O; CC(=O)N[C@@H]
    1[C@@H]([C@H]([C@H](O[C@H]1O)CO)O)O    		 2-acetamido-2-deoxy-beta-D-gulopyranose;
    N-acetyl-beta-D-gulosamine;
    2-acetamido-2-deoxy-beta-D-gulose;
    2-acetamido-2-deoxy-D-gulose;
    2-acetamido-2-deoxy-gulose;
    2-(acetylamino)-2-deoxy-beta-D-gulopyranose
    27847
    LXC
    ZINC000001532561    		 3 C5 H10 O5 InChI=1S/C5H10O5/c6-2-1-1
    0-5(9)4(8)3(2)7/h2-9H,1H2
    /t2-,3+,4-,5-/m0/s1;
    SRBFZHDQGSBBOR-QTBDOELSSA-N    		 C1C(C(C(C(O1)O)O)O)O; C1[C@@H]([C@H]([C@
    @H]([C@H](O1)O)O)O)O; O[CH]1CO[CH](O)[CH
    ](O)[CH]1O; O[C@H]1CO[C@H](O)[C@@H](O)[C
    @@H]1O; OC1C(O)COC(O)C1O    		 beta-L-xylopyranose;
    beta-L-xylose;
    L-xylose;
    xylose;
    L-XYLOSE (CYCLIC FORM)
    27848
    LXD
    CHEMBL5218642    		 1 C30 H37 N9 O2 S InChI=1S/C30H37N9O2S/c1-5
    -25(40)38-12-10-37(11-13-
    38)20-15-22(33-24(16-20)3
    9-14-9-36(4)18-19(39)2)28
    -34-29(41-35-28)30(3)8-6-
    7-23-26(30)21(17-31)27(32
    )42-23/h5,15-16,19H,1,6-1
    4,18,32H2,2-4H3/t19-,30-/
    m0/s1;
    CKAMBYUZKWQCKJ-ADSBAMQRSA-N    		 C[C@H]1CN(C)CCN1c2cc(cc(n2)c3noc(n3)[C@@
    ]4(C)CCCc5sc(N)c(C#N)c45)N6CCN(CC6)C(=O)
    C=C; C[CH]1CN(C)CCN1c2cc(cc(n2)c3noc(n3)
    [C]4(C)CCCc5sc(N)c(C#N)c45)N6CCN(CC6)C(=
    O)C=C; CC1CN(CCN1c2cc(cc(n2)c3nc(on3)C4(
    CCCc5c4c(c(s5)N)C#N)C)N6CCN(CC6)C(=O)C=C
    )C; C[C@H]1CN(CCN1c2cc(cc(n2)c3nc(on3)[C
    @]4(CCCc5c4c(c(s5)N)C#N)C)N6CCN(CC6)C(=O
    )C=C)C    		 (4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
    27849
    LXE    		 4 C6 H14 N O3 InChI=1S/C6H13NO3/c7-4-1-
    5(9)6(10)3(4)2-8/h3-6,8-1
    0H,1-2,7H2/p+1/t3-,4+,5+,
    6+/m1/s1;
    XJKPQBOZNVQXOP-VANKVMQKSA-O    		 C1C(C(C(C1O)O)CO)[NH3+]; [NH3+][CH]1C[CH
    ](O)[CH](O)[CH]1CO; C1[C@@H]([C@H]([C@@H
    ]([C@H]1O)O)CO)[NH3+]; [NH3+][C@H]1C[C@H
    ](O)[C@@H](O)[C@@H]1CO    		 [(1~{S},2~{S},3~{S},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl]azanium
    27850
    LXF    		 1 C17 H17 N3 O3 S2 InChI=1S/C17H17N3O3S2/c1-
    12(21)19-17-20-16-14(24-1
    7)8-5-9-15(16)25(22,23)18
    -11-10-13-6-3-2-4-7-13/h2
    -9,18H,10-11H2,1H3,(H,19,
    20,21);
    UNUUEHGQHLOCFZ-UHFFFAOYSA-N    		 CC(=O)Nc1sc2cccc(c2n1)[S](=O)(=O)NCCc3cc
    ccc3; CC(=O)Nc1nc2c(s1)cccc2S(=O)(=O)NCC
    c3ccccc3; O=S(=O)(NCCc1ccccc1)c1cccc2sc(
    nc12)NC(C)=O    		 N-{4-[(2-phenylethyl)sulfamoyl]-1,3-benzothiazol-2-yl}acetamide
    27851
    LXG
    CHEMBL576387
    ZINC000044715907    		 1 C18 H19 N3 O S InChI=1S/C18H19N3OS/c1-21
    (2)10-15-19-16-13-9-12(6-
    5-11-3-4-11)7-8-14(13)23-
    17(16)18(22)20-15/h5-9,11
    H,3-4,10H2,1-2H3,(H,19,20
    ,22)/b6-5+;
    CPHAAKSWOQSYIW-AATRIKPKSA-N    		 CN(C)CC1=Nc2c3cc(ccc3sc2C(=O)N1)C=CC4CC4
    ; CN(C)CC1=Nc2c3cc(ccc3sc2C(=O)N1)/C=C/C
    4CC4; CN(C)CC1=Nc2c(sc3ccc(C=CC4CC4)cc23
    )C(=O)N1; CN(C)CC1=Nc2c(sc3ccc(/C=C/C4CC
    4)cc23)C(=O)N1; O=C2NC(=Nc1c4c(sc12)ccc(
    /C=C/C3CC3)c4)CN(C)C    		 8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one
    27852
    LXH
    ZINC000037624047    		 2 C10 H12 O2 InChI=1S/C10H12O2/c1-8(10
    (11)12-2)9-6-4-3-5-7-9/h3
    -8H,1-2H3/t8-/m0/s1;
    DZIQUZJSNSZOCH-QMMMGPOBSA-N    		 C[C@@H](c1ccccc1)C(=O)OC; COC(=O)[CH](C)
    c1ccccc1; CC(c1ccccc1)C(=O)OC; COC(=O)[C
    @@H](C)c1ccccc1    		 methyl (2~{S})-2-phenylpropanoate
    27853
    LXI    		 0 C13 H17 N8 O6 P S InChI=1S/C13H17N8O6PS/c14
    -12-18-9-6(10(24)19-12)17
    -4-20(9)11-8(23)7(22)5(27
    -11)3-26-28(25,29)21-2-1-
    16-13(21)15/h1-2,4-5,7-8,
    11,22-23H,3H2,(H2,15,16)(
    H,25,29)(H3,14,18,19,24)/
    t5-,7-,8-,11-,28-/m1/s1;
    KURJQYGWAXZKPO-RMPAVHDKSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](S)
    (=O)n4ccnc4N)[CH](O)[CH]3O; NC1=Nc2n(cnc
    2C(=O)N1)[C@@H]3O[C@H](CO[P@](S)(=O)n4cc
    nc4N)[C@@H](O)[C@H]3O; c1cn(c(n1)N)[P@@]
    (=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cn
    c4c3N=C(NC4=O)N)O)O)S; Nc1nccn1P(=O)(S)O
    CC1OC(n2cnc3c2N=C(N)NC3=O)C(O)C1O; c1cn(
    c(n1)N)P(=O)(OCC2C(C(C(O2)n3cnc4c3N=C(NC
    4=O)N)O)O)S    		 5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(sulfanyl)phosphoryl]guanosine
    27854
    LXJ    		 1 C15 H16 N2 O2 InChI=1S/C15H16N2O2/c18-1
    4-13-7-9-17(8-6-12(13)10-
    16-14)15(19)11-4-2-1-3-5-
    11/h1-6,8,12-13H,7,9-10H2
    ,(H,16,18)/t12-,13+/m1/s1;
    KCUQXPDGHOUBAD-OLZOCXBDSA-N    		 O=C1NC[CH]2C=CN(CC[CH]12)C(=O)c3ccccc3;
    O=C1NC[C@H]2C=CN(CC[C@H]12)C(=O)c3ccccc3
    ; c1ccc(cc1)C(=O)N2CCC3C(CNC3=O)C=C2; c1
    ccc(cc1)C(=O)N2CC[C@H]3[C@@H](CNC3=O)C=C
    2    		 (3~{a}~{S},8~{a}~{S})-6-(phenylcarbonyl)-2,3,3~{a},7,8,8~{a}-hexahydropyrrolo[3,4-d]azepin-1-one
    27855
    LXK
    CHEMBL5219175    		 1 C11 H14 N2 S InChI=1S/C11H14N2S/c1-11(
    2)5-3-4-8-9(11)7(6-12)10(
    13)14-8/h3-5,13H2,1-2H3;
    RANGIXHAOGTFIH-UHFFFAOYSA-N    		 CC1(C)CCCc2sc(N)c(C#N)c12; CC1(CCCc2c1c(
    c(s2)N)C#N)C    		 2-azanyl-4,4-dimethyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
    27856
    LXL
    CHEMBL552212
    ZINC000043024000    		 2 C24 H30 N6 O2 InChI=1S/C24H30N6O2/c1-5-
    8-19(18-9-7-12-25-15-18)2
    8-22-16(3)14-27-23(30-22)
    17-10-11-20(21(13-17)32-4
    )29-24(31)26-6-2/h7,9-15,
    19H,5-6,8H2,1-4H3,(H2,26,
    29,31)(H,27,28,30)/t19-/m
    0/s1;
    MTJHLONVHHPNSI-IBGZPJMESA-N    		 CCC[C@@H](c1cccnc1)Nc2c(cnc(n2)c3ccc(c(c
    3)OC)NC(=O)NCC)C; CCC[CH](Nc1nc(ncc1C)c2
    ccc(NC(=O)NCC)c(OC)c2)c3cccnc3; CCCC(c1c
    ccnc1)Nc2c(cnc(n2)c3ccc(c(c3)OC)NC(=O)NC
    C)C; CCC[C@H](Nc1nc(ncc1C)c2ccc(NC(=O)NC
    C)c(OC)c2)c3cccnc3; CCNC(=O)Nc1ccc(cc1OC
    )c2ncc(C)c(n2)NC(CCC)c3cnccc3    		 1-ethyl-3-[2-methoxy-4-(5-methyl-4-{[(1S)-1-(pyridin-3-yl)butyl]amino}pyrimidin-2-yl)phenyl]urea;
    Lexibulin
    27857
    LXM    		 1 C18 H17 N O3 InChI=1S/C18H17NO3/c20-11
    -13-10-19(18(21)12-6-2-1-
    3-7-12)16-14-8-4-5-9-15(1
    4)22-17(13)16/h1-9,13,16-
    17,20H,10-11H2/t13-,16-,1
    7-/m0/s1;
    VKQHNAPJGDBELB-JQFCIGGWSA-N    		 OC[C@@H]1CN([C@@H]2[C@H]1Oc3ccccc23)C(=O
    )c4ccccc4; c1ccc(cc1)C(=O)N2C[C@H]([C@H]
    3[C@@H]2c4ccccc4O3)CO; OC[CH]1CN([CH]2[C
    H]1Oc3ccccc23)C(=O)c4ccccc4; c1ccc(cc1)C
    (=O)N2CC(C3C2c4ccccc4O3)CO    		 [(3~{S},3~{a}~{S},8~{b}~{S})-3-(hydroxymethyl)-2,3,3~{a},8~{b}-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-phenyl-methanone
    27858
    LXN
    CHEMBL1096009
    ZINC000001631379    		 2 C4 H2 N2 O4 InChI=1S/C4H2N2O4/c7-1-2(
    8)5-4(10)6-3(1)9/h(H2,5,6
    ,8,9,10);
    HIMXGTXNXJYFGB-UHFFFAOYSA-N    		 O=C1C(=O)NC(=O)NC1=O; O=C1NC(=O)C(=O)C(=
    O)N1; C1(=O)C(=O)NC(=O)NC1=O    		 ALLOXAN;
    MESOXALYLUREA
    27859
    LXO    		 4 C9 H12 N2 O2 InChI=1S/C9H12N2O2/c12-9(
    13)2-1-5-11-8-3-6-10-7-4-
    8/h3-4,6-7H,1-2,5H2,(H,10
    ,11)(H,12,13);
    HPDCDJWQNLPXFS-UHFFFAOYSA-N    		 c1cnccc1NCCCC(=O)O; OC(=O)CCCNc1ccncc1 4-(pyridin-4-ylamino)butanoic acid
    27860
    LXP
    DB02630    		 2 C5 H13 O8 P InChI=1S/C5H13O8P/c6-1-3(
    7)5(9)4(8)2-13-14(10,11)1
    2/h3-9H,1-2H2,(H2,10,11,1
    2)/t3-,4+,5+/m1/s1;
    VJDOAZKNBQCAGE-WISUUJSJSA-N    		 C([C@H]([C@@H]([C@H](COP(=O)(O)O)O)O)O)O
    ; C(C(C(C(COP(=O)(O)O)O)O)O)O; OC[CH](O)
    [CH](O)[CH](O)CO[P](O)(O)=O; OC[C@@H](O)
    [C@H](O)[C@@H](O)CO[P](O)(O)=O; O=P(O)(O
    )OCC(O)C(O)C(O)CO    		 L-XYLITOL 5-PHOSPHATE
    27861
    LXQ
    ZINC000019686084    		 2 C7 H11 N O3 InChI=1S/C7H11NO3/c1-5(9)
    8-3-2-6(4-8)7(10)11/h6H,2
    -4H2,1H3,(H,10,11)/t6-/m1
    /s1;
    FEQQMBBBBFVNMN-ZCFIWIBFSA-N    		 CC(=O)N1CCC(C1)C(=O)O; CC(=O)N1CC[CH](C1
    )C(O)=O; CC(=O)N1CC[C@H](C1)C(=O)O; CC(=
    O)N1CC[C@H](C1)C(O)=O    		 (3~{R})-1-ethanoylpyrrolidine-3-carboxylic acid
    27862
    LXR    		 0 C13 H17 N8 O6 P InChI=1S/C13H17N8O6P/c14-
    10-7-11(18-4-17-10)20(5-1
    9-7)12-9(23)8(22)6(27-12)
    3-26-28(24,25)21-2-1-16-1
    3(21)15/h1-2,4-6,8-9,12,2
    2-23H,3H2,(H2,15,16)(H,24
    ,25)(H2,14,17,18)/t6-,8-,
    9-,12-/m1/s1;
    VRUNWCWGNRYOCC-WOUKDFQISA-N    		 c1cn(c(n1)N)P(=O)(O)OCC2C(C(C(O2)n3cnc4c
    3ncnc4N)O)O; Nc1nccn1P(=O)(O)OCC1OC(n2cn
    c3c(N)ncnc32)C(O)C1O; Nc1nccn1[P](O)(=O)
    OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(
    N)ncnc34; c1cn(c(n1)N)P(=O)(O)OC[C@@H]2[
    C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O;
    Nc1nccn1[P](O)(=O)OC[CH]2O[CH]([CH](O)[
    CH]2O)n3cnc4c(N)ncnc34    		 5'-O-[(S)-(2-amino-1H-imidazol-1-yl)(hydroxy)phosphoryl]adenosine
    27863
    LXS    		 2 C15 H16 N2 O4 InChI=1S/C15H16N2O4/c1-2-
    16-10(18)7-17(15(16)20)11
    -12(19)14-9-6-4-3-5-8(9)1
    3(11)21-14/h3-6,11-14,19H
    ,2,7H2,1H3/t11-,12-,13-,1
    4+/m0/s1;
    GHZIAZMBFWRVPL-XDQVBPFNSA-N    		 CCN1C(=O)CN(C1=O)[C@@H]2[C@@H]3c4ccccc4[
    C@H]([C@H]2O)O3; CCN1C(=O)CN([C@H]2[C@H]
    (O)[C@@H]3O[C@H]2c4ccccc34)C1=O; CCN1C(=
    O)CN(C1=O)C2C3c4ccccc4C(C2O)O3; CCN1C(=O
    )CN([CH]2[CH](O)[CH]3O[CH]2c4ccccc34)C1=
    O    		 3-ethyl-1-[(1~{R},8~{S},9~{S},10~{S})-10-oxidanyl-11-oxatricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-9-yl]imidazolidine-2,4-dione
    27864
    LXT
    ZINC000066157031    		 4 C38 H44 N4 O3 InChI=1S/C38H44N4O3/c1-28
    -17-19-32(20-18-28)27-40-
    37(44)34(25-22-30-13-7-3-
    8-14-30)42-38(45)35(26-23
    -31-15-9-4-10-16-31)41-36
    (43)33(39)24-21-29-11-5-2
    -6-12-29/h2-20,33-35H,21-
    27,39H2,1H3,(H,40,44)(H,4
    1,43)(H,42,45)/t33-,34-,3
    5-/m0/s1;
    GHNMGCXFOUDURA-IMKBVMFZSA-N    		 Cc1ccc(CNC(=O)[CH](CCc2ccccc2)NC(=O)[CH]
    (CCc3ccccc3)NC(=O)[CH](N)CCc4ccccc4)cc1;
    Cc1ccc(cc1)CNC(=O)C(CCc2ccccc2)NC(=O)C(
    CCc3ccccc3)NC(=O)C(CCc4ccccc4)N; Cc1ccc(
    cc1)CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](
    CCc3ccccc3)NC(=O)[C@H](CCc4ccccc4)N; Cc1
    ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](
    CCc3ccccc3)NC(=O)[C@@H](N)CCc4ccccc4)cc1
    ; O=C(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C)CCc2
    ccccc2)CCc3ccccc3)C(N)CCc4ccccc4    		 (2S)-2-amino-N-[(1S)-1-({(1S)-1-[(4-methylbenzyl)carbamoyl]-3-phenylpropyl}carbamoyl)-3-phenylpropyl]-4-phenylbutanamide
    27865
    LXU
    CHEMBL5219570    		 2 C18 H17 N5 O S InChI=1S/C18H17N5OS/c1-18
    (8-2-3-13-14(18)12(9-19)1
    5(21)25-13)17-22-16(23-24
    -17)10-4-6-11(20)7-5-10/h
    4-7H,2-3,8,20-21H2,1H3/t1
    8-/m0/s1;
    OTYSTCZFARVMKT-SFHVURJKSA-N    		 C[C@@]1(CCCc2sc(N)c(C#N)c12)c3onc(n3)c4c
    cc(N)cc4; C[C]1(CCCc2sc(N)c(C#N)c12)c3on
    c(n3)c4ccc(N)cc4; CC1(CCCc2c1c(c(s2)N)C#
    N)c3nc(no3)c4ccc(cc4)N; C[C@@]1(CCCc2c1c
    (c(s2)N)C#N)c3nc(no3)c4ccc(cc4)N    		 (4~{S})-4-[3-(4-aminophenyl)-1,2,4-oxadiazol-5-yl]-2-azanyl-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
    27866
    LXV    		 1 C12 H15 Br2 N3 O2 S InChI=1S/C12H15Br2N3O2S/c
    1-8-4-10(6-17(8)7-15)16-2
    0(18,19)12-5-9(13)2-3-11(
    12)14/h2-3,5,7-8,10,15-16
    H,4,6H2,1H3/b15-7+/t8-,10
    +/m0/s1;
    HCQNBMQEPLAEIJ-NCAHPRJNSA-N    		 [H]/N=C\N1C[C@@H](C[C@@H]1C)NS(=O)(=O)c2
    cc(ccc2Br)Br; C[CH]1C[CH](CN1C=N)N[S](=O
    )(=O)c2cc(Br)ccc2Br; C[C@H]1C[C@H](CN1C=
    N)N[S](=O)(=O)c2cc(Br)ccc2Br; CC1CC(CN1C
    =N)NS(=O)(=O)c2cc(ccc2Br)Br; Brc1cc(c(Br
    )cc1)S(=O)(=O)NC2CC(N(C=[N@H])C2)C    		 2,5-dibromo-N-{(3R,5S)-1-[(Z)-iminomethyl]-5-methylpyrrolidin-3-yl}benzenesulfonamide
    27867
    LXW
    CHEMBL4594624    		 2 C26 H28 N4 O2 InChI=1S/C26H28N4O2/c27-2
    4(23(20-8-3-1-4-9-20)21-1
    0-5-2-6-11-21)26(32)30-17
    -7-12-22(30)25(31)29-18-1
    9-13-15-28-16-14-19/h1-6,
    8-11,13-16,22-24H,7,12,17
    -18,27H2,(H,29,31)/t22-,2
    4+/m0/s1;
    DPXLHPWLQSWEQB-LADGPHEKSA-N    		 c1ccc(cc1)C(c2ccccc2)C(C(=O)N3CCCC3C(=O)
    NCc4ccncc4)N; c1ccc(cc1)C(c2ccccc2)[C@H]
    (C(=O)N3CCC[C@H]3C(=O)NCc4ccncc4)N; N[C@
    H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C
    (=O)NCc4ccncc4; N[CH](C(c1ccccc1)c2ccccc
    2)C(=O)N3CCC[CH]3C(=O)NCc4ccncc4    		 (2~{S})-1-[(2~{R})-2-azanyl-3,3-diphenyl-propanoyl]-~{N}-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
    27868
    LXX
    ZINC000051768785    		 1 C20 H13 N5 InChI=1S/C20H13N5/c1-2-19
    -18(17(5-8-22-19)13-3-6-2
    1-7-4-13)10-14(1)15-9-16-
    12-24-25-20(16)23-11-15/h
    1-12H,(H,23,24,25);
    PYHJWHYHRSDRDJ-UHFFFAOYSA-N    		 c1cc2c(cc1c3cc4cn[nH]c4nc3)c(ccn2)c5ccnc
    c5; [nH]1ncc2cc(cnc12)c3ccc4nccc(c5ccncc
    5)c4c3    		 6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4-pyridin-4-ylquinoline
    27869
    LXY
    CHEMBL4865238    		 4 C24 H19 F8 N5 O3 S InChI=1S/C24H19F8N5O3S/c1
    -12-18(26)7-20(37(12)41(3
    9,40)16-4-2-15(25)3-5-16)
    21(38)34-8-13-6-19(33-11-
    17(13)23(27,28)29)14-9-35
    -22(36-10-14)24(30,31)32/
    h2-6,9-12,18,20H,7-8H2,1H
    3,(H,34,38)/t12-,18+,20-/
    m0/s1;
    RGXNECXVRZKGGH-UOXRKKOCSA-N    		 C[C@H]1[C@@H](C[C@H](N1S(=O)(=O)c2ccc(cc
    2)F)C(=O)NCc3cc(ncc3C(F)(F)F)c4cnc(nc4)C
    (F)(F)F)F; CC1C(CC(N1S(=O)(=O)c2ccc(cc2)
    F)C(=O)NCc3cc(ncc3C(F)(F)F)c4cnc(nc4)C(F
    )(F)F)F; CC3N(C(C(NCc2cc(c1cnc(C(F)(F)F)
    nc1)ncc2C(F)(F)F)=O)CC3F)S(c4ccc(cc4)F)(
    =O)=O; C[CH]1[CH](F)C[CH](N1[S](=O)(=O)c
    2ccc(F)cc2)C(=O)NCc3cc(ncc3C(F)(F)F)c4cn
    c(nc4)C(F)(F)F; C[C@H]1[C@H](F)C[C@H](N1
    [S](=O)(=O)c2ccc(F)cc2)C(=O)NCc3cc(ncc3C
    (F)(F)F)c4cnc(nc4)C(F)(F)F    		 (4R,5S)-4-fluoro-1-[(4-fluorophenyl)sulfonyl]-5-methyl-N-({5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl}methyl)-L-prolinamide
    27870
    LXZ    		 0 C8 H15 N O6 InChI=1S/C8H15NO6/c1-3(11
    )9-5-7(13)6(12)4(2-10)15-
    8(5)14/h4-8,10,12-14H,2H2
    ,1H3,(H,9,11)/t4-,5+,6+,7
    +,8+/m1/s1;
    OVRNDRQMDRJTHS-LQOSVEJXSA-N    		 CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1
    O; CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@H
    ](O)[C@H]1O; O=C(NC1C(O)C(O)C(OC1O)CO)C;
    CC(=O)N[C@H]1[C@@H]([C@H]([C@H](O[C@@H]
    1O)CO)O)O; CC(=O)NC1C(C(C(OC1O)CO)O)O    		 2-acetamido-2-deoxy-alpha-D-idopyranose;
    N-acetyl-alpha-D-idosamine;
    2-acetamido-2-deoxy-alpha-D-idose;
    2-acetamido-2-deoxy-D-idose;
    2-acetamido-2-deoxy-idose;
    2-(acetylamino)-2-deoxy-alpha-D-idopyranose
    27871
    LY0
    ZINC000025109103    		 5 C6 H14 N O4 P InChI=1S/C6H14NO4P/c1-4(6
    (8)9)3-12(10,11)5(2)7/h4-
    5H,3,7H2,1-2H3,(H,8,9)(H,
    10,11)/t4-,5+/m0/s1;
    XXVGIEKADYFHOF-CRCLSJGQSA-N    		 C[C@@H](C[P@](=O)([C@H](C)N)O)C(=O)O; C[
    CH](N)[P](O)(=O)C[CH](C)C(O)=O; C[C@H](N
    )[P](O)(=O)C[C@H](C)C(O)=O; CC(CP(=O)(C(
    C)N)O)C(=O)O    		 (2R)-3-[(R)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]-2-methylpropanoic acid
    27872
    LY1
    CHEMBL38681
    DB04273    		 2 C10 H11 Cl2 N InChI=1S/C10H11Cl2N/c11-9
    -4-3-7-2-1-5-13-6-8(7)10(
    9)12/h3-4,13H,1-2,5-6H2;
    IADAQXMUWITWNG-UHFFFAOYSA-N    		 Clc1c2c(ccc1Cl)CCCNC2; Clc1ccc2CCCNCc2c1
    Cl; c1cc(c(c2c1CCCNC2)Cl)Cl    		 8,9-DICHLORO-2,3,4,5-TETRAHYDRO-1H-BENZO[C]AZEPINE
    27873
    LY2
    CHEMBL98350
    DB02656
    ZINC000000006014    		 5 C19 H17 N O3 InChI=1S/C19H17NO3/c21-17
    -13-18(20-9-11-22-12-10-2
    0)23-19-15(7-4-8-16(17)19
    )14-5-2-1-3-6-14/h1-8,13H
    ,9-12H2;
    CZQHHVNHHHRRDU-UHFFFAOYSA-N    		 c1ccc(cc1)c2cccc3c2OC(=CC3=O)N4CCOCC4; O
    =C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4    		 2-MORPHOLIN-4-YL-7-PHENYL-4H-CHROMEN-4-ONE;
    2-(4-MORPHOLINYL)-8-PHENYL-4H-1-BENZOPYRAN-4-ONE
    27874
    LY3
    DB03038
    ZINC000009682931    		 2 C20 H21 N9 O4 InChI=1S/C20H21N9O4/c21-2
    0-24-16-15(18(31)25-20)12
    (9-22-16)6-3-10-1-4-11(5-
    2-10)17(30)23-13(19(32)33
    )7-8-14-26-28-29-27-14/h1
    -2,4-5,9,13H,3,6-8H2,(H,2
    3,30)(H,32,33)(H,26,27,28
    ,29)(H4,21,22,24,25,31)/t
    13-/m0/s1;
    MXAFDBCLWLMXSI-ZDUSSCGKSA-N    		 NC1=Nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](C
    Cc4n[nH]nn4)C(O)=O)c2C(=O)N1; c1cc(ccc1C
    Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)N[C@@H](C
    Cc4n[nH]nn4)C(=O)O; NC1=Nc2[nH]cc(CCc3cc
    c(cc3)C(=O)N[CH](CCc4n[nH]nn4)C(O)=O)c2C
    (=O)N1; c1cc(ccc1CCc2c[nH]c3c2C(=O)NC(=N
    3)N)C(=O)NC(CCc4n[nH]nn4)C(=O)O; O=C(O)C
    (NC(=O)c1ccc(cc1)CCc2cnc3N=C(NC(=O)c23)N
    )CCc4nnnn4    		 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-(2H-TETRAZOL-5-YL)-BUTYRIC ACID;
    LY341770
    27875
    LY4
    CHEMBL91829
    DB11829
    ZINC000003812168    		 2 C28 H28 N4 O3 InChI=1S/C28H28N4O3/c1-30
    (2)15-18-11-12-31-16-21(1
    9-7-3-5-9-23(19)31)25-26(
    28(34)29-27(25)33)22-17-3
    2(13-14-35-18)24-10-6-4-8
    -20(22)24/h3-10,16-18H,11
    -15H2,1-2H3,(H,29,33,34)/
    t18-/m0/s1;
    ZCBUQCWBWNUWSU-SFHVURJKSA-N    		 CN(C)C[C@@H]1CCn2cc(c3ccccc23)C4=C(C(=O)
    NC4=O)c5cn(CCO1)c6ccccc56; O=C6NC(=O)C=5
    c1cn(c2ccccc12)CCOC(CN(C)C)CCn4c3ccccc3c
    (c4)C=56; CN(C)C[C@@H]1CCn2cc(c3c2cccc3)
    C4=C(c5cn(c6c5cccc6)CCO1)C(=O)NC4=O; CN(
    C)CC1CCn2cc(c3c2cccc3)C4=C(c5cn(c6c5cccc
    6)CCO1)C(=O)NC4=O; CN(C)C[CH]1CCn2cc(c3c
    cccc23)C4=C(C(=O)NC4=O)c5cn(CCO1)c6ccccc
    56    		 (9R)-9-[(DIMETHYLAMINO)METHYL]-6,7,10,11-TETRAHYDRO-9H,18H-5,21:12,17-DIMETHENODIBENZO[E,K]PYRROLO[3,4-H][1,4,13]OXADIA ZACYCLOHEXADECINE-18,20-DIONE;
    LY333531
    27876
    LY5
    CHEMBL1234118
    ZINC000003989289    		 9 C16 H24 F2 N2 O4 InChI=1S/C16H24F2N2O4/c17
    -16(18)5-13(15(23)24)20(8
    -16)7-9-1-2-10-6-19-12(14
    (21)22)4-11(10)3-9/h9-13,
    19H,1-8H2,(H,21,22)(H,23,
    24)/t9-,10-,11+,12-,13-/m
    0/s1;
    OXQXJYQSWZFDBB-WJTVCTBASA-N    		 C1C[C@H]2CN[C@@H](C[C@H]2C[C@H]1CN3CC(C[
    C@H]3C(=O)O)(F)F)C(=O)O; C1CC2CNC(CC2CC1
    CN3CC(CC3C(=O)O)(F)F)C(=O)O; OC(=O)[CH]1
    C[CH]2C[CH](CC[CH]2CN1)CN3CC(F)(F)C[CH]3
    C(O)=O; OC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@
    H]2CN1)CN3CC(F)(F)C[C@H]3C(O)=O; FC1(CN(
    C(C1)C(O)=O)CC2CC3C(CC2)CNC(C(O)=O)C3)F    		 (3S,4aR,6S,8aR)-6-{[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl}decahydroisoquinoline-3-carboxylic acid;
    LY466195
    27877
    LY7
    ZINC000000008815    		 2 C19 H22 N2 O2 S InChI=1S/C19H22N2O2S/c1-1
    4(2)24(22,23)21-13-15(3)1
    7-8-10-19(11-9-17)18-6-4-
    16(12-20)5-7-18/h4-11,14-
    15,21H,13H2,1-3H3/t15-/m1
    /s1;
    HOQAVGZLYRYHSO-OAHLLOKOSA-N    		 CC(C)[S](=O)(=O)NC[C@@H](C)c1ccc(cc1)c2c
    cc(cc2)C#N; C[C@H](CNS(=O)(=O)C(C)C)c1cc
    c(cc1)c2ccc(cc2)C#N; CC(C)S(=O)(=O)NCC(C
    )c1ccc(cc1)c2ccc(cc2)C#N; CC(C)[S](=O)(=
    O)NC[CH](C)c1ccc(cc1)c2ccc(cc2)C#N    		 N-[(2S)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfonamide
    27878
    LY8
    ZINC000034540245    		 2 C10 H12 O2 InChI=1S/C10H12O2/c1-8(10
    (11)12-2)9-6-4-3-5-7-9/h3
    -8H,1-2H3/t8-/m1/s1;
    DZIQUZJSNSZOCH-MRVPVSSYSA-N    		 C[C@H](c1ccccc1)C(=O)OC; COC(=O)[CH](C)c
    1ccccc1; CC(c1ccccc1)C(=O)OC; COC(=O)[C@
    H](C)c1ccccc1    		 methyl (2~{R})-2-phenylpropanoate
    27879
    LY9
    ZINC000001564969    		 2 C5 H8 O7 InChI=1S/C5H8O7/c6-1(2(7)
    4(9)10)3(8)5(11)12/h1-3,6
    -8H,(H,9,10)(H,11,12)/t2-
    ,3-/m1/s1;
    NPTTZSYLTYJCPR-PWNYCUMCSA-N    		 [C@@H](C([C@H](C(=O)O)O)O)(C(=O)O)O; O[C
    H]([CH](O)C(O)=O)[CH](O)C(O)=O; O[C@@H](
    [C@@H](O)C(O)=O)[C@@H](O)C(O)=O; O=C(O)C
    (O)C(O)C(O)C(=O)O; C(C(C(=O)O)O)(C(C(=O)
    O)O)O    		 L-arabinaric acid;
    L-Lyxarate
    27880
    LYA
    CHEMBL225072
    DB00642
    ZINC000001540998    		 29 C20 H21 N5 O6 InChI=1S/C20H21N5O6/c21-2
    0-24-16-15(18(29)25-20)12
    (9-22-16)6-3-10-1-4-11(5-
    2-10)17(28)23-13(19(30)31
    )7-8-14(26)27/h1-2,4-5,9,
    13H,3,6-8H2,(H,23,28)(H,2
    6,27)(H,30,31)(H4,21,22,2
    4,25,29)/t13-/m0/s1;
    WBXPDJSOTKVWSJ-ZDUSSCGKSA-N    		 NC1=NC(=O)c2c(CCc3ccc(cc3)C(=O)N[CH](CCC
    (O)=O)C(O)=O)c[nH]c2N1; NC1=NC(=O)c2c(CC
    c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c
    [nH]c2N1; O=C(O)C(NC(=O)c1ccc(cc1)CCc2cn
    c3NC(=NC(=O)c23)N)CCC(=O)O; c1cc(ccc1CCc
    2c[nH]c3c2C(=O)N=C(N3)N)C(=O)NC(CCC(=O)O
    )C(=O)O; c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(
    N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O    		 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID;
    LY231514
    27881
    LYB
    DB02223    		 2 C35 H42 N8 O15 InChI=1S/C35H42N8O15/c36-
    35-42-28-27(30(50)43-35)1
    8(15-37-28)6-3-16-1-4-17(
    5-2-16)29(49)41-22(34(57)
    58)9-13-25(46)39-20(32(53
    )54)7-11-23(44)38-19(31(5
    1)52)8-12-24(45)40-21(33(
    55)56)10-14-26(47)48/h1-2
    ,4-5,15,19-22H,3,6-14H2,(
    H,38,44)(H,39,46)(H,40,45
    )(H,41,49)(H,47,48)(H,51,
    52)(H,53,54)(H,55,56)(H,5
    7,58)(H4,36,37,42,43,50)/
    t19-,20-,21?,22-/m0/s1;
    DICHBVJYDUDAIQ-QEGIFBSNSA-N    		 c1cc(ccc1CCc2c[nH]c3c2C(=O)NC(=N3)N)C(=O
    )N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](C
    CC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O
    )O)C(=O)O; O=C(O)C(NC(=O)CCC(C(=O)O)NC(=
    O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)c1cc
    c(cc1)CCc2cnc3N=C(NC(=O)c23)N)CCC(=O)O;
    NC1=Nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](C
    CC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NC(C
    CC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)c2C(
    =O)N1; c1cc(ccc1CCc2c[nH]c3c2C(=O)NC(=N3
    )N)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC
    (CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O; N
    C1=Nc2[nH]cc(CCc3ccc(cc3)C(=O)N[CH](CCC(
    =O)N[CH](CCC(=O)N[CH](CCC(=O)NC(CCC(O)=O
    )C(O)=O)C(O)=O)C(O)=O)C(O)=O)c2C(=O)N1    		 2-{4-[4-(4-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-CARBOXY-BUTYRYLAMIN O)-4-CARBOXY-BUTYRYLAMINO}-PENTANEDIOIC ACID;
    LY231514 TETRA GLU
    27882
    LYC
    CHEMBL501174
    DB11231
    ZINC000008214943    		 97 C40 H56 InChI=1S/C40H56/c1-33(2)1
    9-13-23-37(7)27-17-31-39(
    9)29-15-25-35(5)21-11-12-
    22-36(6)26-16-30-40(10)32
    -18-28-38(8)24-14-20-34(3
    )4/h11-12,15-22,25-32H,13
    -14,23-24H2,1-10H3/b12-11
    +,25-15+,26-16+,31-17+,32
    -18+,35-21+,36-22+,37-27+
    ,38-28+,39-29+,40-30+;
    OAIJSZIZWZSQBC-GYZMGTAESA-N    		 CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\
    C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)
    /C)/C)C; CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)
    =CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C;
    CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C
    (C)C=CC=C(C)CCC=C(C)C)C)C)C)C; CC(C)=CCC
    \C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)
    \C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C; C(\C=C
    \C=C(\CC/C=C(\C)C)C)(=C/C=C/C(=C/C=C/C=C
    (/C=C/C=C(/C=C/C=C(\C)CC\C=C(/C)C)C)C)C)
    C    		 LYCOPENE
    27883
    LYD
    DB08131
    ZINC000005882138    		 2 C20 H23 N5 O4 InChI=1S/C20H23N5O4/c1-10
    (2)15(19(28)29)23-17(26)1
    2-6-3-11(4-7-12)5-8-13-9-
    22-16-14(13)18(27)25-20(2
    1)24-16/h3-4,6-7,9-10,15H
    ,5,8H2,1-2H3,(H,23,26)(H,
    28,29)(H4,21,22,24,25,27)
    /t15-/m0/s1;
    MYENGRJSPURSQB-HNNXBMFYSA-N    		 O=C(O)C(NC(=O)c1ccc(cc1)CCc2cnc3N=C(NC(=
    O)c23)N)C(C)C; CC(C)C(C(=O)O)NC(=O)c1ccc
    (cc1)CCc2c[nH]c3c2C(=O)NC(=N3)N; CC(C)[C
    @H](NC(=O)c1ccc(CCc2c[nH]c3N=C(N)NC(=O)c
    23)cc1)C(O)=O; CC(C)[C@@H](C(=O)O)NC(=O)
    c1ccc(cc1)CCc2c[nH]c3c2C(=O)NC(=N3)N; CC
    (C)[CH](NC(=O)c1ccc(CCc2c[nH]c3N=C(N)NC(
    =O)c23)cc1)C(O)=O    		 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC ACID;
    LY338529
    27884
    LYE
    ZINC000004261798    		 7 C19 H10 Br4 O5 S InChI=1S/C19H10Br4O5S/c20
    -12-5-9(6-13(21)18(12)24)
    17(10-7-14(22)19(25)15(23
    )8-10)11-3-1-2-4-16(11)29
    (26,27)28/h1-8,24H,(H,26,
    27,28);
    FKNLPHIFYDXHIC-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=C2C=C(C(=O)C(=C2)Br)Br)c3c
    c(c(c(c3)Br)O)Br)S(=O)(=O)O; Oc1c(Br)cc(
    cc1Br)C(=C2C=C(Br)C(=O)C(=C2)Br)c3ccccc3
    [S](O)(=O)=O    		 bromophenol blue
    27885
    LYF
    ZINC000098209142    		 0 C13 H22 N2 O7 InChI=1S/C13H22N2O7/c14-9
    (12(19)20)3-1-2-6-15-10(1
    3(21)22)7-8(16)4-5-11(17)
    18/h8-9,16H,1-7,14H2,(H,1
    7,18)(H,19,20)(H,21,22)/b
    15-10+/t8-,9-/m0/s1;
    SZZIBLQGBUJBOW-GLLKNPCHSA-N    		 O=C(O)C(N)CCCC/N=C(/C(=O)O)CC(O)CCC(=O)O
    ; C(CCN=C(CC(CCC(=O)O)O)C(=O)O)CC(C(=O)O
    )N; C(CC/N=C(\C[C@H](CCC(=O)O)O)/C(=O)O)
    C[C@@H](C(=O)O)N; N[C@@H](CCCCN=C(C[C@@H
    ](O)CCC(O)=O)C(O)=O)C(O)=O; N[CH](CCCCN=
    C(C[CH](O)CCC(O)=O)C(O)=O)C(O)=O    		 (2E,4S)-2-{[(5S)-5-amino-5-carboxypentyl]imino}-4-hydroxyheptanedioic acid
    27886
    LYG
    CHEMBL572513
    ZINC000044715925    		 1 C15 H14 Cl N3 O2 S InChI=1S/C15H14ClN3O2S/c1
    6-8-1-2-11-10(5-8)13-14(2
    2-11)15(21)18-12(17-13)7-
    19-4-3-9(20)6-19/h1-2,5,9
    ,20H,3-4,6-7H2,(H,17,18,2
    1)/t9-/m0/s1;
    DSUSQUXNJRQJMI-VIFPVBQESA-N    		 c1cc2c(cc1Cl)c3c(s2)C(=O)NC(=N3)CN4CCC(C
    4)O; Clc4cc3c(sc1c3N=C(NC1=O)CN2CCC(O)C2
    )cc4; c1cc2c(cc1Cl)c3c(s2)C(=O)NC(=N3)C[
    N@@]4CC[C@@H](C4)O; O[CH]1CCN(C1)CC2=Nc3
    c(sc4ccc(Cl)cc34)C(=O)N2; O[C@H]1CCN(C1)
    CC2=Nc3c(sc4ccc(Cl)cc34)C(=O)N2    		 8-chloro-2-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}[1]benzothieno[3,2-d]pyrimidin-4(3H)-one
    27887
    LYH    		 0 C6 H12 N2 O2 InChI=1S/C6H12N2O2/c7-4-2
    -1-3-5(8)6(9)10/h1,3,5H,2
    ,4,7-8H2,(H,9,10)/b3-1+/t
    5-/m0/s1;
    BLKNAFAMNSXQRW-JRIXXDKMSA-N    		 O=C(O)C(/C=C/CCN)N; C(CN)/C=C/[C@@H](C(=
    O)O)N; C(CN)C=CC(C(=O)O)N; NCC/C=C/[C@H]
    (N)C(O)=O; NCCC=C[CH](N)C(O)=O    		 3,4 ENE-LYSINE;
    (2S,3E)-2,6-DIAMINOHEX-3-ENOIC ACID
    27888
    LYI    		 1 C47 H85 O12 P InChI=1S/C47H85O12P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    2-24-26-28-30-32-34-36-41
    (48)58-40(39-57-60(54,55)
    59-47-45(52)43(50)42(49)4
    4(51)46(47)53)38-56-37-35
    -33-31-29-27-25-23-20-18-
    16-14-12-10-8-6-4-2/h11,1
    3,17,19,22,24,28,30,40,42
    -47,49-53H,3-10,12,14-16,
    18,20-21,23,25-27,29,31-3
    9H2,1-2H3,(H,54,55)/b13-1
    1-,19-17-,24-22-,30-28-/t
    40-,42-,43-,44+,45-,46-,4
    7-/m1/s1;
    WVZYOWMZDZYUMR-MCRWXTICSA-N    		 CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(C(C
    (C(C1O)O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CC
    CCCC; CCCCCCCCCCCCCCCCCCOC[C@H](CO[P](O)
    (=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@
    H](O)[C@H]1O)OC(=O)CCC\C=C/C/C=C\C\C=C/C
    \C=C/CCCCC; CCCCCCCCCCCCCCCCCCOC[CH](CO[
    P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH]
    (O)[CH]1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC;
    CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1
    [C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(
    =O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC    		 [(2~{R})-1-octadecoxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
    27889
    LYJ
    ZINC000035923510    		 0 C6 H16 N2 O InChI=1S/C6H16N2O/c7-4-2-
    1-3-6(8)5-9/h6,9H,1-5,7-8
    H2/t6-/m0/s1;
    LTGPFZWZZNUIIK-LURJTMIESA-N    		 OCC(N)CCCCN; NCCCC[CH](N)CO; NCCCC[C@H](
    N)CO; C(CCN)CC(CO)N; C(CCN)C[C@@H](CO)N    		 (2S)-2,6-diaminohexan-1-ol
    27890
    LYK
    ZINC000064746703    		 0 C6 H16 N2 O2 InChI=1S/C6H16N2O2/c7-4-2
    -1-3-5(8)6(9)10/h5-6,9-10
    H,1-4,7-8H2/t5-/m0/s1;
    KAIAEVMOENBGKZ-YFKPBYRVSA-N    		 C(CCN)CC(C(O)O)N; NCCCC[CH](N)C(O)O; NCC
    CC[C@H](N)C(O)O; C(CCN)C[C@@H](C(O)O)N;
    OC(O)C(N)CCCCN    		 (2S)-2,6-diaminohexane-1,1-diol
    27891
    LYL
    DB03301
    ZINC000001690121    		 1 C10 H12 O InChI=1S/C10H12O/c1-3-5-9
    -7-4-6-8(2)10(9)11/h3-4,6
    -7,11H,1,5H2,2H3;
    WREVCRYZAWNLRZ-UHFFFAOYSA-N    		 Cc1cccc(CC=C)c1O; Oc1c(cccc1C/C=C)C; Cc1
    cccc(c1O)CC=C    		 2-ALLYL-6-METHYL-PHENOL
    27892
    LYM    		 0 C7 H16 N2 O InChI=1S/C7H16N2O/c1-6(10
    )7(9)4-2-3-5-8/h7H,2-5,8-
    9H2,1H3/t7-/m0/s1;
    FADKJNSSIWTVAI-ZETCQYMHSA-N    		 O=C(C)C(N)CCCCN; CC(=O)C(CCCCN)N; CC(=O)
    [C@H](CCCCN)N; CC(=O)[CH](N)CCCCN; CC(=O
    )[C@@H](N)CCCCN    		 DEOXY-METHYL-LYSINE
    27893
    LYN
    DB03988    		 5 C6 H16 N3 O InChI=1S/C6H15N3O/c7-4-2-
    1-3-5(8)6(9)10/h5H,1-4,7-
    8H2,(H2,9,10)/p+1/t5-/m0/
    s1;
    HKXLAGBDJVHRQG-YFKPBYRVSA-O    		 C(CC[NH3+])C[C@@H](C(=O)N)N; O=C(N)C(N)C
    CCC[NH3+]; C(CC[NH3+])CC(C(=O)N)N; N[C@@
    H](CCCC[NH3+])C(N)=O; N[CH](CCCC[NH3+])C
    (N)=O    		 2,6-DIAMINO-HEXANOIC ACID AMIDE
    27894
    LYO
    ZINC000013511406    		 4 C6 H14 N2 O3 InChI=1S/C6H14N2O3/c7-2-1
    -4(9)3-5(8)6(10)11/h4-5,9
    H,1-3,7-8H2,(H,10,11)/t4-
    ,5-/m0/s1;
    ASYBZHICIMVQII-WHFBIAKZSA-N    		 NCC[C@H](O)C[C@H](N)C(O)=O; NCC[CH](O)C[
    CH](N)C(O)=O; C(CN)C(CC(C(=O)O)N)O; O=C(
    O)C(N)CC(O)CCN; C(CN)C(C[C@@H](C(=O)O)N)
    O    		 4-HYDROXY-LYSINE
    27895
    LYP
    ZINC000064436851    		 0 C10 H22 N2 O2 InChI=1S/C10H22N2O2/c1-3-
    7-12(2)8-5-4-6-9(11)10(13
    )14/h9H,3-8,11H2,1-2H3,(H
    ,13,14)/t9-/m0/s1;
    RBCPTYNDCRPSKM-VIFPVBQESA-N    		 O=C(O)C(N)CCCCN(CCC)C; CCCN(C)CCCCC(C(=O
    )O)N; CCCN(C)CCCC[C@H](N)C(O)=O; CCCN(C)
    CCCC[CH](N)C(O)=O    		 N~6~-METHYL-N~6~-PROPYL-L-LYSINE
    27896
    LYQ    		 5 C18 H19 Cl N2 O3 S InChI=1S/C18H19ClN2O3S/c1
    9-16-8-10(22)4-6-14(16)18
    -13-3-1-2-12(13)15-9-11(2
    5(20,23)24)5-7-17(15)21-1
    8/h4-9,12-13,18,21-22H,1-
    3H2,(H2,20,23,24)/t12-,13
    +,18-/m0/s1;
    BCOLVIOJRBHVNW-JCGVRSQUSA-N    		 c1cc(c(cc1O)Cl)C2C3CCCC3c4cc(ccc4N2)S(=O
    )(=O)N; c1cc(c(cc1O)Cl)[C@@H]2[C@@H]3CCC
    [C@@H]3c4cc(ccc4N2)S(=O)(=O)N; N[S](=O)(
    =O)c1ccc2N[CH]([CH]3CCC[CH]3c2c1)c4ccc(O
    )cc4Cl; N[S](=O)(=O)c1ccc2N[C@@H]([C@@H]
    3CCC[C@@H]3c2c1)c4ccc(O)cc4Cl    		 (3~{a}~{R},4~{S},9~{b}~{S})-4-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,5,9~{b}-hexahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide
    27897
    LYR
    ZINC000064454591    		 0 C26 H42 N2 O2 InChI=1S/C26H42N2O2/c1-20
    (14-15-23-22(3)12-9-17-26
    (23,4)5)10-8-11-21(2)16-1
    9-28-18-7-6-13-24(27)25(2
    9)30/h8,10-11,14-16,24,28
    H,6-7,9,12-13,17-19,27H2,
    1-5H3,(H,29,30)/b11-8-,15
    -14+,20-10+,21-16+/t24-/m
    0/s1;
    FSIGCSBKSBDRLV-GGOCYBHBSA-N    		 CC1=C(C=CC(C)=CC=CC(C)=CCNCCCC[CH](N)C(O
    )=O)C(C)(C)CCC1; CC1=C(\C=C\C(C)=C\C=C/C
    (C)=C/CNCCCC[C@H](N)C(O)=O)C(C)(C)CCC1;
    CC1=C(C(CCC1)(C)C)C=C/C(=C/C=C\C(=C\CNCC
    CC[C@@H](C(=O)O)N)\C)/C; CC1=C(C(CCC1)(C
    )C)C=CC(=CC=CC(=CCNCCCCC(C(=O)O)N)C)C; O
    =C(O)C(N)CCCCNC/C=C(/C=C\C=C(\C=C\C1=C(C
    CCC1(C)C)C)C)C    		 N~6~-[(2Z,4E,6E,8E)-3,7-DIMETHYL-9-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)NONA-2,4,6,8-TETRAENYL]LYSINE
    27898
    LYS    		 679 C6 H15 N2 O2 InChI=1S/C6H14N2O2/c7-4-2
    -1-3-5(8)6(9)10/h5H,1-4,7
    -8H2,(H,9,10)/p+1/t5-/m0/
    s1;
    KDXKERNSBIXSRK-YFKPBYRVSA-O    		 N[CH](CCCC[NH3+])C(O)=O; O=C(O)C(N)CCCC[
    NH3+]; C(CC[NH3+])C[C@@H](C(=O)O)N; N[C@
    @H](CCCC[NH3+])C(O)=O; C(CC[NH3+])CC(C(=
    O)O)N    		 LYSINE
    27899
    LYT
    CHEMBL13968
    DB03659
    ZINC000001586365    		 0 C4 H11 N InChI=1S/C4H11N/c1-2-3-4-
    5/h2-5H2,1H3;
    HQABUPZFAYXKJW-UHFFFAOYSA-N    		 CCCCN; NCCCC BUTYLAMINE
    27900
    LYU
    ZINC000064746705    		 0 C12 H26 N2 O2 InChI=1S/C12H26N2O2/c1-10
    (2)6-5-9-14-8-4-3-7-11(13
    )12(15)16/h10-11,14H,3-9,
    13H2,1-2H3,(H,15,16)/t11-
    /m0/s1;
    VVVHWGMAVAYORR-NSHDSACASA-N    		 CC(C)CCCNCCCCC(C(=O)O)N; O=C(O)C(N)CCCCN
    CCCC(C)C; CC(C)CCCNCCCC[CH](N)C(O)=O; CC
    (C)CCCNCCCC[C@H](N)C(O)=O; CC(C)CCCNCCCC
    [C@@H](C(=O)O)N    		 N~6~-(4-methylpentyl)-L-lysine
    27901
    LYV
    ZINC000263620823    		 0 C9 H19 N4 O8 P InChI=1S/C9H19N4O8P/c10-5
    (9(16)17)1-2-12-7(14)3-13
    -8(15)6(11)4-21-22(18,19)
    20/h5-6H,1-4,10-11H2,(H,1
    2,14)(H,13,15)(H,16,17)(H
    2,18,19,20)/t5-,6-/m0/s1;
    OAHBGBOPVNAMDO-WDSKDSINSA-N    		 C(CNC(=O)CNC(=O)C(COP(=O)(O)O)N)C(C(=O)O
    )N; C(CNC(=O)CNC(=O)[C@H](COP(=O)(O)O)N)
    [C@@H](C(=O)O)N; N[CH](CCNC(=O)CNC(=O)[C
    H](N)CO[P](O)(O)=O)C(O)=O; O=P(OCC(C(=O)
    NCC(=O)NCCC(C(=O)O)N)N)(O)O; N[C@@H](CCN
    C(=O)CNC(=O)[C@@H](N)CO[P](O)(O)=O)C(O)=
    O    		 O-phosphono-L-seryl-N-[(3S)-3-amino-3-carboxypropyl]glycinamide
    27902
    LYW    		 0 C6 H13 N O InChI=1S/C6H13NO/c1-2-3-4
    -6(7)5-8/h5-6H,2-4,7H2,1H
    3/t6-/m0/s1;
    TZJGKUCHNFFHGN-LURJTMIESA-N    		 CCCCC(C=O)N; CCCC[C@@H](C=O)N; CCCC[CH](
    N)C=O; CCCC[C@H](N)C=O; O=CC(N)CCCC    		 1-AMINO-1-CARBONYL PENTANE
    27903
    LYX
    ZINC000263620966    		 0 C30 H52 N9 O19 P3 S InChI=1S/C30H52N9O19P3S/c
    1-16(26(43)34-8-5-4-6-17(
    31)29(45)46)62-11-10-33-1
    9(40)7-9-35-27(44)23(42)3
    0(2,3)13-55-61(52,53)58-6
    0(50,51)54-12-18-22(57-59
    (47,48)49)21(41)28(56-18)
    39-15-38-20-24(32)36-14-3
    7-25(20)39/h14-18,21-23,2
    8,41-42H,4-13,31H2,1-3H3,
    (H,33,40)(H,34,43)(H,35,4
    4)(H,45,46)(H,50,51)(H,52
    ,53)(H2,32,36,37)(H2,47,4
    8,49)/t16-,17-,18+,21+,22
    +,23-,28+/m0/s1;
    RFJAZFUCRKBHCW-NFOKXICTSA-N    		 C[C@@H](C(=O)NCCCC[C@@H](C(=O)O)N)SCCNC(
    =O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)O
    [P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](
    O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; C[CH](
    SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(
    =O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O
    [P](O)(O)=O)n2cnc3c(N)ncnc23)C(=O)NCCCC[
    CH](N)C(O)=O; C[C@H](SCCNC(=O)CCNC(=O)[C
    @H](O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O)OC
    [C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O
    )n2cnc3c(N)ncnc23)C(=O)NCCCC[C@H](N)C(O)
    =O; CC(C(=O)NCCCCC(C(=O)O)N)SCCNC(=O)CCN
    C(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C
    (C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; O=C
    (O)C(N)CCCCNC(=O)C(SCCNC(=O)CCNC(=O)C(O)
    C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c
    (ncnc12)N)C(O)C3OP(=O)(O)O)C    		 N''-(2-COENZYME A)-PROPANOYL-LYSINE
    27904
    LYY    		 1 C5 H10 O4 InChI=1S/C5H10O4/c6-3-1-9
    -2-4(7)5(3)8/h3-8H,1-2H2/
    t3-,4-/m1/s1;
    QXAMTEJJAZOINB-QWWZWVQMSA-N    		 O[C@@H]1COC[C@@H](O)[C@@H]1O; C1[C@H](C(
    [C@@H](CO1)O)O)O; O[CH]1COC[CH](O)[CH]1O
    ; OC1COCC(O)C1O; C1C(C(C(CO1)O)O)O    		 1,5-anhydro-D-arabinitol
    27905
    LYZ
    CHEMBL457104
    ZINC000001719890    		 2 C6 H14 N2 O3 InChI=1S/C6H14N2O3/c7-3-4
    (9)1-2-5(8)6(10)11/h4-5,9
    H,1-3,7-8H2,(H,10,11)/t4-
    ,5+/m1/s1;
    YSMODUONRAFBET-UHNVWZDZSA-N    		 NC[C@H](O)CC[C@H](N)C(O)=O; NC[CH](O)CC[
    CH](N)C(O)=O; C(C[C@@H](C(=O)O)N)[C@H](C
    N)O; O=C(O)C(N)CCC(O)CN; C(CC(C(=O)O)N)C
    (CN)O    		 5-HYDROXYLYSINE
    27906
    LZ0
    ZINC000058650151    		 3 C11 H17 N3 O6 InChI=1S/C11H17N3O6/c1-6-
    8(16)9(17)10(18)11(20-6)1
    9-5-7-4-12-13-14(7)2-3-15
    /h3-4,6,8-11,16-18H,2,5H2
    ,1H3/t6-,8+,9+,10-,11+/m0
    /s1;
    VXMWUAUJLLGYLQ-GDWDKGMLSA-N    		 CC1C(C(C(C(O1)OCc2cnnn2CC=O)O)O)O; C[C@H
    ]1[C@H]([C@H]([C@@H]([C@@H](O1)OCc2cnnn2
    CC=O)O)O)O; C[C@@H]1O[C@@H](OCc2cnnn2CC=
    O)[C@@H](O)[C@H](O)[C@@H]1O; O=CCn1nncc1
    COC2OC(C(O)C(O)C2O)C; C[CH]1O[CH](OCc2cn
    nn2CC=O)[CH](O)[CH](O)[CH]1O    		 [1-(2-oxoethyl)-1H-1,2,3-triazol-5-yl]methyl 6-deoxy-alpha-L-galactopyranoside;
    [1-(2-oxoethyl)-1H-1,2,3-triazol-5-yl]methyl 6-deoxy-alpha-L-galactoside;
    [1-(2-oxoethyl)-1H-1,2,3-triazol-5-yl]methyl 6-deoxy-L-galactoside;
    [1-(2-oxoethyl)-1H-1,2,3-triazol-5-yl]methyl 6-deoxy-galactoside
    27907
    LZ1
    CHEMBL86795
    ZINC000016052862    		 12 C7 H6 N2 InChI=1S/C7H6N2/c1-2-4-7-
    6(3-1)5-8-9-7/h1-5H,(H,8,
    9);
    BAXOFTOLAUCFNW-UHFFFAOYSA-N    		 [nH]1ncc2ccccc12; c1ccc2c(c1)cn[nH]2; n2
    cc1ccccc1n2    		 1H-indazole
    27908
    LZ2
    CHEMBL457047
    DB08132
    ZINC000002242749    		 9 C10 H9 N O3 S InChI=1S/C10H9NO3S/c11-15
    (13,14)10-6-2-3-7-8(10)4-
    1-5-9(7)12/h1-6,12H,(H2,1
    1,13,14);
    NFVBVKHGDDDCEA-UHFFFAOYSA-N    		 N[S](=O)(=O)c1cccc2c(O)cccc12; O=S(=O)(c
    1cccc2c1cccc2O)N; c1cc2c(cccc2S(=O)(=O)N
    )c(c1)O    		 5-hydroxynaphthalene-1-sulfonamide
    27909
    LZ3
    CHEMBL455946
    DB08133
    ZINC000015270554    		 1 C14 H12 N4 O3 S InChI=1S/C14H12N4O3S/c15-
    22(20,21)10-7-5-9(6-8-10)
    16-14(19)13-11-3-1-2-4-12
    (11)17-18-13/h1-8H,(H,16,
    19)(H,17,18)(H2,15,20,21);
    MNHPHKFLWAPNOV-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(NC(=O)c2n[nH]c3ccccc23
    )cc1; c1ccc2c(c1)c(n[nH]2)C(=O)Nc3ccc(cc
    3)S(=O)(=O)N; O=S(=O)(N)c1ccc(cc1)NC(=O)
    c3nnc2ccccc23    		 N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide
    27910
    LZ4
    CHEMBL487738
    DB08134
    ZINC000016052861    		 1 C10 H9 Cl N4 O2 S InChI=1S/C10H9ClN4O2S/c11
    -9-5-13-6-10(15-9)14-7-1-
    3-8(4-2-7)18(12,16)17/h1-
    6H,(H,14,15)(H2,12,16,17);
    RSNSGNZRUMHXAY-UHFFFAOYSA-N    		 c1cc(ccc1Nc2cncc(n2)Cl)S(=O)(=O)N; Clc2n
    c(Nc1ccc(cc1)S(=O)(=O)N)cnc2; N[S](=O)(=
    O)c1ccc(Nc2cncc(Cl)n2)cc1    		 4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide
    27911
    LZ5
    CHEMBL445420
    DB08135
    ZINC000005286379    		 1 C10 H9 N3 O InChI=1S/C10H9N3O/c14-10(
    9-6-7-11-13-9)12-8-4-2-1-
    3-5-8/h1-7H,(H,11,13)(H,1
    2,14);
    WMZYZYFPPQOFKY-UHFFFAOYSA-N    		 O=C(Nc1ccccc1)c2nncc2; c1ccc(cc1)NC(=O)c
    2cc[nH]n2; O=C(Nc1ccccc1)c2cc[nH]n2    		 N-phenyl-1H-pyrazole-3-carboxamide
    27912
    LZ6
    ZINC000024980297    		 10 C24 H35 Cl N4 O8 S InChI=1S/C24H35ClN4O8S/c2
    5-10-11-29(17-6-4-16(5-7-
    17)2-1-3-21(31)32)12-13-3
    8-15-19(23(35)27-14-22(33
    )34)28-20(30)9-8-18(26)24
    (36)37/h4-7,18-19H,1-3,8-
    15,26H2,(H,27,35)(H,28,30
    )(H,31,32)(H,33,34)(H,36,
    37)/t18-,19-/m0/s1;
    BQVGPQFUMPRIMA-OALUTQOASA-N    		 c1cc(ccc1CCCC(=O)O)N(CCSC[C@@H](C(=O)NCC
    (=O)O)NC(=O)CC[C@@H](C(=O)O)N)CCCl; c1cc
    (ccc1CCCC(=O)O)N(CCSCC(C(=O)NCC(=O)O)NC(
    =O)CCC(C(=O)O)N)CCCl; N[CH](CCC(=O)N[CH]
    (CSCCN(CCCl)c1ccc(CCCC(O)=O)cc1)C(=O)NCC
    (O)=O)C(O)=O; N[C@@H](CCC(=O)N[C@@H](CSC
    CN(CCCl)c1ccc(CCCC(O)=O)cc1)C(=O)NCC(O)=
    O)C(O)=O; O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=
    O)O)CSCCN(c1ccc(cc1)CCCC(=O)O)CCCl    		 L-gamma-glutamyl-S-(2-{[4-(3-carboxypropyl)phenyl](2-chloroethyl)amino}ethyl)-L-cysteinylglycine;
    Chlorambucil-Glutathione Conjugate
    27913
    LZ7
    CHEMBL456163
    DB08136    		 1 C12 H11 F N4 O2 InChI=1S/C12H11FN4O2/c1-7
    (18)15-10-6-14-17-11(10)1
    2(19)16-9-4-2-8(13)3-5-9/
    h2-6H,1H3,(H,14,17)(H,15,
    18)(H,16,19);
    CWQKPKYIMQTGJK-UHFFFAOYSA-N    		 O=C(Nc1c(nnc1)C(=O)Nc2ccc(F)cc2)C; CC(=O
    )Nc1c[nH]nc1C(=O)Nc2ccc(F)cc2; CC(=O)Nc1
    c[nH]nc1C(=O)Nc2ccc(cc2)F    		 4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
    27914
    LZ8
    CHEMBL463580
    DB08137
    ZINC000016052860    		 1 C17 H13 F N4 O2 InChI=1S/C17H13FN4O2/c18-
    12-6-8-13(9-7-12)20-17(24
    )15-14(10-19-22-15)21-16(
    23)11-4-2-1-3-5-11/h1-10H
    ,(H,19,22)(H,20,24)(H,21,
    23);
    ZMWYSLJBNJUCRK-UHFFFAOYSA-N    		 Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c3ccccc3)cc
    1; c1ccc(cc1)C(=O)Nc2c[nH]nc2C(=O)Nc3ccc
    (cc3)F; O=C(Nc1c(nnc1)C(=O)Nc2ccc(F)cc2)
    c3ccccc3    		 N-(4-FLUOROPHENYL)-4-[(PHENYLCARBONYL)AMINO]-1H-PYRAZOLE-3-CARBOXAMIDE
    27915
    LZ9
    CHEMBL518383
    DB08138
    ZINC000016052859    		 3 C17 H11 F3 N4 O2 InChI=1S/C17H11F3N4O2/c18
    -9-4-6-10(7-5-9)22-17(26)
    15-13(8-21-24-15)23-16(25
    )14-11(19)2-1-3-12(14)20/
    h1-8H,(H,21,24)(H,22,26)(
    H,23,25);
    BDRDBXXWQDFXEC-UHFFFAOYSA-N    		 O=C(Nc1c(nnc1)C(=O)Nc2ccc(F)cc2)c3c(F)cc
    cc3F; Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c3c(F
    )cccc3F)cc1; c1cc(c(c(c1)F)C(=O)Nc2c[nH]
    nc2C(=O)Nc3ccc(cc3)F)F    		 {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
    27916
    LZA
    CHEMBL457388
    ZINC000016052877    		 1 C16 H17 F2 N5 O2 InChI=1S/C16H17F2N5O2/c17
    -10-2-1-3-11(18)13(10)15(
    24)22-12-8-20-23-14(12)16
    (25)21-9-4-6-19-7-5-9/h1-
    3,8-9,19H,4-7H2,(H,20,23)
    (H,21,25)(H,22,24);
    CXBHMSHVCKEEGW-UHFFFAOYSA-N    		 Fc1cccc(F)c1C(=O)Nc2c[nH]nc2C(=O)NC3CCNC
    C3; c1cc(c(c(c1)F)C(=O)Nc2c[nH]nc2C(=O)N
    C3CCNCC3)F; O=C(NC1CCNCC1)c3nncc3NC(=O)c
    2c(F)cccc2F    		 {[(2,6-difluorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide
    27917
    LZB
    CHEMBL458926
    DB08139
    ZINC000038993085    		 1 C10 H10 Cl N5 InChI=1S/C10H10ClN5/c1-6(
    2)14-9-3-8(11)15-10-7(4-1
    2)5-13-16(9)10/h3,5-6,14H
    ,1-2H3;
    HFTLYNKTSANXFA-UHFFFAOYSA-N    		 CC(C)Nc1cc(Cl)nc2n1ncc2C#N; N#Cc1cnn2c(c
    c(Cl)nc12)NC(C)C; CC(C)Nc1cc(nc2n1ncc2C#
    N)Cl    		 5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
    27918
    LZC
    CHEMBL509730
    DB08140    		 1 C16 H23 N7 InChI=1S/C16H23N7/c1-10(2
    )20-15-7-14(21-13-5-3-12(
    18)4-6-13)22-16-11(8-17)9
    -19-23(15)16/h7,9-10,12-1
    3,20H,3-6,18H2,1-2H3,(H,2
    1,22)/t12-,13-;
    FOESVLPZMGVWBM-JOCQHMNTSA-N    		 CC(C)Nc1cc(N[C@H]2CC[C@H](N)CC2)nc3n1ncc
    3C#N; CC(C)Nc1cc(N[CH]2CC[CH](N)CC2)nc3n
    1ncc3C#N; N#Cc1cnn2c(cc(nc12)NC3CCC(N)CC
    3)NC(C)C; CC(C)Nc1cc(nc2n1ncc2C#N)NC3CCC
    (CC3)N    		 5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROPAN-2-YLAMINO)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE
    27919
    LZD
    CHEMBL1187319
    DB08141
    ZINC000016052874    		 1 C16 H17 F2 N5 O2 InChI=1S/C16H17F2N5O2/c17
    -10-4-1-5-11(18)13(10)15(
    24)22-12-8-20-23-14(12)16
    (25)21-9-3-2-6-19-7-9/h1,
    4-5,8-9,19H,2-3,6-7H2,(H,
    20,23)(H,21,25)(H,22,24)/
    t9-/m0/s1;
    KOMNQBZWMCFDTQ-VIFPVBQESA-N    		 O=C(NC1CCCNC1)c3nncc3NC(=O)c2c(F)cccc2F;
    c1cc(c(c(c1)F)C(=O)Nc2c[nH]nc2C(=O)NC3C
    CCNC3)F; c1cc(c(c(c1)F)C(=O)Nc2c[nH]nc2C
    (=O)N[C@H]3CCCNC3)F; Fc1cccc(F)c1C(=O)Nc
    2c[nH]nc2C(=O)N[CH]3CCCNC3; Fc1cccc(F)c1
    C(=O)Nc2c[nH]nc2C(=O)N[C@H]3CCCNC3    		 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide
    27920
    LZE
    CHEMBL445813
    DB08142
    ZINC000016052857    		 2 C16 H17 Cl2 N5 O2 InChI=1S/C16H17Cl2N5O2/c1
    7-10-2-1-3-11(18)13(10)15
    (24)22-12-8-20-23-14(12)1
    6(25)21-9-4-6-19-7-5-9/h1
    -3,8-9,19H,4-7H2,(H,20,23
    )(H,21,25)(H,22,24);
    OVPNQJVDAFNBDN-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)C(=O)Nc2c[nH]nc2C(=O)NC3C
    CNCC3)Cl; Clc1cccc(Cl)c1C(=O)Nc2c[nH]nc2
    C(=O)NC3CCNCC3; O=C(NC1CCNCC1)c3nncc3NC(
    =O)c2c(Cl)cccc2Cl    		 4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide
    27921
    LZF
    CHEMBL551393
    ZINC000038994189    		 2 C23 H22 Cl F N4 O4 S InChI=1S/C23H22ClFN4O4S/c
    1-33-18-12-28(11-17(18)27
    -23(32)19-7-8-20(24)34-19
    )13-21(30)26-16-6-5-14(10
    -15(16)25)29-9-3-2-4-22(2
    9)31/h2-10,17-18H,11-13H2
    ,1H3,(H,26,30)(H,27,32)/t
    17-,18-/m0/s1;
    BOCLXHFYRGMFSC-ROUUACIJSA-N    		 COC1CN(CC1NC(=O)c2ccc(s2)Cl)CC(=O)Nc3ccc
    (cc3F)N4C=CC=CC4=O; CO[C@H]1C[N@](C[C@@H
    ]1NC(=O)c2ccc(s2)Cl)CC(=O)Nc3ccc(cc3F)N4
    C=CC=CC4=O; CO[CH]1CN(C[CH]1NC(=O)c2sc(C
    l)cc2)CC(=O)Nc3ccc(cc3F)N4C=CC=CC4=O; O=
    C(NC3C(OC)CN(CC(=O)Nc2ccc(N1C=CC=CC1=O)c
    c2F)C3)c4sc(Cl)cc4; CO[C@H]1CN(C[C@@H]1N
    C(=O)c2sc(Cl)cc2)CC(=O)Nc3ccc(cc3F)N4C=C
    C=CC4=O    		 5-chloro-N-[(3S,4S)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-4-methoxypyrrolidin-3-yl]thiophene-2-carboxamide
    27922
    LZG
    CHEMBL550453
    DB08143
    ZINC000038995982    		 2 C22 H19 Cl F2 N4 O3 S InChI=1S/C22H19ClF2N4O3S/
    c23-19-7-6-18(33-19)22(32
    )27-17-11-28(10-15(17)25)
    12-20(30)26-16-5-4-13(9-1
    4(16)24)29-8-2-1-3-21(29)
    31/h1-9,15,17H,10-12H2,(H
    ,26,30)(H,27,32)/t15-,17-
    /m0/s1;
    SXIYSYYSKHUTQQ-RDJZCZTQSA-N    		 F[CH]1CN(C[CH]1NC(=O)c2sc(Cl)cc2)CC(=O)N
    c3ccc(cc3F)N4C=CC=CC4=O; O=C(NC3C(F)CN(C
    C(=O)Nc2ccc(N1C=CC=CC1=O)cc2F)C3)c4sc(Cl
    )cc4; c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)C[N
    @]3C[C@@H]([C@H](C3)F)NC(=O)c4ccc(s4)Cl;
    F[C@H]1CN(C[C@@H]1NC(=O)c2sc(Cl)cc2)CC(
    =O)Nc3ccc(cc3F)N4C=CC=CC4=O; c1cc(c(cc1N
    2C=CC=CC2=O)F)NC(=O)CN3CC(C(C3)F)NC(=O)c
    4ccc(s4)Cl    		 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3S,4S)-4-FLUORO- 1-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-PYRROLIDIN-3-YL)-AMIDE
    27923
    LZH
    CHEMBL550102
    ZINC000038994596    		 1 C23 H22 Cl F N4 O4 S InChI=1S/C23H22ClFN4O4S/c
    24-20-7-6-19(34-20)23(33)
    26-14-9-16(13-30)28(11-14
    )12-21(31)27-18-5-4-15(10
    -17(18)25)29-8-2-1-3-22(2
    9)32/h1-8,10,14,16,30H,9,
    11-13H2,(H,26,33)(H,27,31
    )/t14-,16+/m1/s1;
    FMLMGXAAZAZCMG-ZBFHGGJFSA-N    		 O=C(NC3CC(N(CC(=O)Nc2ccc(N1C=CC=CC1=O)cc
    2F)C3)CO)c4sc(Cl)cc4; c1cc(c(cc1N2C=CC=C
    C2=O)F)NC(=O)C[N@]3C[C@@H](C[C@H]3CO)NC(
    =O)c4ccc(s4)Cl; OC[C@@H]1C[C@H](CN1CC(=O
    )Nc2ccc(cc2F)N3C=CC=CC3=O)NC(=O)c4sc(Cl)
    cc4; OC[CH]1C[CH](CN1CC(=O)Nc2ccc(cc2F)N
    3C=CC=CC3=O)NC(=O)c4sc(Cl)cc4; c1cc(c(cc
    1N2C=CC=CC2=O)F)NC(=O)CN3CC(CC3CO)NC(=O)
    c4ccc(s4)Cl    		 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3R,5S)-1-{[2-FLUORO-4-(2-OXO-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-5-HYDROXYMETHYL-PYRROLIDIN-3-YL)-AMIDE
    27924
    LZI
    CHEMBL563458
    ZINC000038994714    		 2 C27 H27 Cl F N5 O4 S InChI=1S/C27H27ClFN5O4S/c
    28-23-9-8-22(39-23)27(38)
    31-17-11-21(26(37)30-13-1
    6-4-5-16)33(14-17)15-24(3
    5)32-20-7-6-18(12-19(20)2
    9)34-10-2-1-3-25(34)36/h1
    -3,6-10,12,16-17,21H,4-5,
    11,13-15H2,(H,30,37)(H,31
    ,38)(H,32,35)/t17-,21+/m1
    /s1;
    LRFNMAKOTZSBFP-UTKZUKDTSA-N    		 c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)CN3CC(CC3
    C(=O)NCC4CC4)NC(=O)c5ccc(s5)Cl; O=C(NC4C
    C(C(=O)NCC1CC1)N(CC(=O)Nc3ccc(N2C=CC=CC2
    =O)cc3F)C4)c5sc(Cl)cc5; c1cc(c(cc1N2C=CC
    =CC2=O)F)NC(=O)C[N@]3C[C@@H](C[C@H]3C(=O
    )NCC4CC4)NC(=O)c5ccc(s5)Cl; Fc1cc(ccc1NC
    (=O)CN2C[CH](C[CH]2C(=O)NCC3CC3)NC(=O)c4
    sc(Cl)cc4)N5C=CC=CC5=O; Fc1cc(ccc1NC(=O)
    CN2C[C@@H](C[C@H]2C(=O)NCC3CC3)NC(=O)c4s
    c(Cl)cc4)N5C=CC=CC5=O    		 (4R)-4-{[(5-chlorothiophen-2-yl)carbonyl]amino}-N-(cyclopropylmethyl)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-L-prolinamide
    27925
    LZJ
    CHEMBL57531
    DB08144
    ZINC000013862907    		 3 C13 H9 Br2 N5 InChI=1S/C13H9Br2N5/c14-8
    -2-1-3-9(15)10(8)7-4-6-5-
    18-13(17)20-12(6)19-11(7)
    16/h1-5H,(H4,16,17,18,19,
    20);
    HGIPWJYTPOHUGK-UHFFFAOYSA-N    		 Brc3cccc(Br)c3c1cc2c(nc1N)nc(nc2)N; Nc1n
    cc2cc(c(N)nc2n1)c3c(Br)cccc3Br; c1cc(c(c
    (c1)Br)c2cc3cnc(nc3nc2N)N)Br    		 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
    27926
    LZK
    CHEMBL1234133
    DB08145
    ZINC000053683379    		 2 C15 H15 N5 O2 InChI=1S/C15H15N5O2/c1-21
    -10-4-3-5-11(22-2)12(10)9
    -6-8-7-18-15(17)20-14(8)1
    9-13(9)16/h3-7H,1-2H3,(H4
    ,16,17,18,19,20);
    LRPHIAJXODIASX-UHFFFAOYSA-N    		 COc1cccc(OC)c1c2cc3cnc(N)nc3nc2N; COc1cc
    cc(c1c2cc3cnc(nc3nc2N)N)OC; n1c(c(cc2c1n
    c(nc2)N)c3c(OC)cccc3OC)N    		 6-(2,6-DIMETHOXYPHENYL)PYRIDO[2,3-D]PYRIMIDINE-2,7-DIAMINE
    27927
    LZL
    DB08146
    ZINC000100036409    		 1 C17 H15 N5 InChI=1S/C17H15N5/c18-17-
    19-11-13-10-14(12-6-2-1-3
    -7-12)16(20-15(13)21-17)2
    2-8-4-5-9-22/h1-7,10-11H,
    8-9H2,(H2,18,19,20,21);
    QFWNOFXQNCLFBC-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc3cnc(nc3nc2N4CC=CC4)N; n3c
    2nc(c(c1ccccc1)cc2cnc3N)N4CC=CC4; Nc1ncc
    2cc(c3ccccc3)c(nc2n1)N4CC=CC4    		 7-(2,5-dihydropyrrol-1-yl)-6-phenyl-pyrido[6,5-d]pyrimidin-2-amine
    27928
    LZM
    CHEMBL503917
    ZINC000000334802    		 1 C7 H4 N4 InChI=1S/C7H4N4/c8-4-6-5-
    10-11-3-1-2-9-7(6)11/h1-3
    ,5H;
    RRHORVAOECWFPT-UHFFFAOYSA-N    		 c1cnc2c(cnn2c1)C#N; N#Cc1cnn2cccnc12 PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE
    27929
    LZN    		 0 C19 H21 N9 O3 InChI=1S/C19H21N9O3/c1-20
    -19(30)14-12(8-13(25-26-1
    4)24-18(29)10-4-5-10)23-1
    7-15(31-3)11(6-7-21-17)16
    -22-9-28(2)27-16/h6-10H,4
    -5H2,1-3H3,(H,20,30)(H2,2
    1,23,24,25,29);
    SYBURRZBLKMHFI-UHFFFAOYSA-N    		 CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc3nccc(c4nc
    n(C)n4)c3OC; Cn1cnc(n1)c1ccnc(Nc2cc(NC(=
    O)C3CC3)nnc2C(=O)NC)c1OC; CNC(=O)c1c(cc(
    nn1)NC(=O)C2CC2)Nc3c(c(ccn3)c4ncn(n4)C)O
    C    		 6-[(cyclopropanecarbonyl)amino]-4-{[(4M)-3-methoxy-4-(1-methyl-1H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}-N-methylpyridazine-3-carboxamide
    27930
    LZO    		 1 C15 H16 O3 S InChI=1S/C15H16O3S/c16-12
    -5-3-4-11(10-12)14-9-8-13
    (19-14)6-1-2-7-15(17)18/h
    3-5,8-10,16H,1-2,6-7H2,(H
    ,17,18);
    IJYKTKXHUXBNPE-UHFFFAOYSA-N    		 OC(=O)CCCCc1sc(cc1)c2cccc(O)c2; c1cc(cc(
    c1)O)c2ccc(s2)CCCCC(=O)O    		 5-(5-(3-hydroxyphenyl)thiophen-2-yl)pentanoic acid
    27931
    LZP
    CHEMBL443890
    ZINC000150344520    		 1 C38 H34 N2 O8 InChI=1S/C38H34N2O8/c41-3
    3(29-13-7-15-31(21-29)47-
    25-27-9-3-1-4-10-27)23-35
    (43)37(45)39-17-19-40(20-
    18-39)38(46)36(44)24-34(4
    2)30-14-8-16-32(22-30)48-
    26-28-11-5-2-6-12-28/h1-1
    6,21-22H,17-20,23-26H2;
    WITKJXOKUUWDOW-UHFFFAOYSA-N    		 c1ccc(cc1)COc2cccc(c2)C(=O)CC(=O)C(=O)N3
    CCN(CC3)C(=O)C(=O)CC(=O)c4cccc(c4)OCc5cc
    ccc5; O=C(CC(=O)c1cccc(OCc2ccccc2)c1)C(=
    O)N3CCN(CC3)C(=O)C(=O)CC(=O)c4cccc(OCc5c
    cccc5)c4; O=C(C(=O)CC(=O)c2cccc(OCc1cccc
    c1)c2)N5CCN(C(=O)C(=O)CC(=O)c4cccc(OCc3c
    cccc3)c4)CC5    		 4,4'-piperazine-1,4-diylbis{1-[3-(benzyloxy)phenyl]-4-oxobutane-1,3-dione}
    27932
    LZQ
    CHEMBL1234135
    DB08147
    ZINC000032090939    		 1 C24 H21 N O4 InChI=1S/C24H21NO4/c26-22
    (15-23(27)24(28)29)20-12-
    7-13-21(14-20)25(16-18-8-
    3-1-4-9-18)17-19-10-5-2-6
    -11-19/h1-14H,15-17H2,(H,
    28,29);
    RMWVENXKUQXLPW-UHFFFAOYSA-N    		 c1ccc(cc1)CN(Cc2ccccc2)c3cccc(c3)C(=O)CC
    (=O)C(=O)O; OC(=O)C(=O)CC(=O)c1cccc(c1)N
    (Cc2ccccc2)Cc3ccccc3; O=C(O)C(=O)CC(=O)c
    3cc(N(Cc1ccccc1)Cc2ccccc2)ccc3    		 4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid
    27933
    LZR
    ZINC000058650402    		 1 C25 H26 N4 O4 InChI=1S/C25H26N4O4/c1-32
    -21-11-20-19(10-22(21)33-
    14-16-4-5-16)23(30)27-25(
    26-20)29-9-7-18-17(13-29)
    6-8-28(24(18)31)12-15-2-3
    -15/h4-6,8,10-11,15-16H,2
    -3,7,9,12-14H2,1H3,(H,26,
    27,30);
    BVRCGDWCYYETOO-UHFFFAOYSA-N    		 COc1cc2c(cc1OCC3C=C3)C(=O)NC(=N2)N4CCC5=
    C(C4)C=CN(C5=O)CC6CC6; COc1cc2N=C(NC(=O)
    c2cc1OCC3C=C3)N4CCC5=C(C4)C=CN(CC6CC6)C5
    =O; O=C1N(C=CC5=C1CCN(C4=Nc3cc(OC)c(OCC2
    C=C2)cc3C(=O)N4)C5)CC6CC6    		 6-(CYCLOPROP-2-EN-1-YLMETHOXY)-2-[6-(CYCLOPROPYLMETHYL)-5-OXO-3,4,5,6-TETRAHYDRO-2,6-NAPHTHYRIDIN-2(1H)-YL]-7-METHOXYQUINAZOLIN-4(3H)-ONE
    27934
    LZS
    ZINC000058650305    		 1 C27 H32 F3 N5 O5 S InChI=1S/C27H32F3N5O5S/c1
    -16(2)12-34-8-6-18-13-35(
    9-7-19(18)25(34)36)26-31-
    21-11-22(39-3)23(40-14-17
    -4-5-17)10-20(21)24(32-26
    )33-41(37,38)15-27(28,29)
    30/h6,8,10-11,16-17H,4-5,
    7,9,12-15H2,1-3H3,(H,31,3
    2,33);
    HFFZUKFYGADHSF-UHFFFAOYSA-N    		 CC(C)CN1C=CC2=C(C1=O)CCN(C2)c3nc4cc(c(cc
    4c(n3)NS(=O)(=O)CC(F)(F)F)OCC5CC5)OC; FC
    (F)(F)CS(=O)(=O)Nc3nc(nc2cc(OC)c(OCC1CC1
    )cc23)N5CCC4=C(C=CN(C4=O)CC(C)C)C5; COc1
    cc2nc(nc(N[S](=O)(=O)CC(F)(F)F)c2cc1OCC3
    CC3)N4CCC5=C(C4)C=CN(CC(C)C)C5=O    		 N-{6-(CYCLOPROPYLMETHOXY)-7-METHOXY-2-[6-(2-METHYLPROPYL)-5-OXO-3,4,5,6-TETRAHYDRO-2,6-NAPHTHYRIDIN-2(1H)-YL]QUINAZOLIN-4-YL}-2,2,2-TRIFLUOROETHANESULFONAMIDE
    27935
    LZT
    ZINC000064527172    		 4 C34 H39 N3 O6 InChI=1S/C34H39N3O6/c1-21
    -9-11-24(12-10-21)20-35-3
    3(41)29(16-13-23-7-5-4-6-
    8-23)36-34(42)32(22(2)38)
    37-31(40)18-25-17-30(39)2
    7-15-14-26(43-3)19-28(25)
    27/h4-12,14-15,19,22,25,2
    9,32,38H,13,16-18,20H2,1-
    3H3,(H,35,41)(H,36,42)(H,
    37,40)/t22-,25+,29+,32+/m
    1/s1;
    XTNVDVZDMWYKHD-TWQSKLGKSA-N    		 COc1ccc2C(=O)C[C@@H](CC(=O)N[C@@H]([C@@H
    ](C)O)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4c
    cc(C)cc4)c2c1; Cc1ccc(cc1)CNC(=O)[C@H](C
    Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)C
    [C@@H]3CC(=O)c4c3cc(cc4)OC; O=C(NCc1ccc(
    cc1)C)C(NC(=O)C(NC(=O)CC3c2cc(OC)ccc2C(=
    O)C3)C(O)C)CCc4ccccc4; Cc1ccc(cc1)CNC(=O
    )C(CCc2ccccc2)NC(=O)C(C(C)O)NC(=O)CC3CC(
    =O)c4c3cc(cc4)OC; COc1ccc2C(=O)C[CH](CC(
    =O)N[CH]([CH](C)O)C(=O)N[CH](CCc3ccccc3)
    C(=O)NCc4ccc(C)cc4)c2c1    		 N~2~-{[(1S)-6-methoxy-3-oxo-2,3-dihydro-1H-inden-1-yl]acetyl}-N-{(1S)-1-[(4-methylbenzyl)carbamoyl]-3-phenylpropyl}-L-threoninamide
    27936
    LZU
    CHEMBL3133835
    ZINC000001530695    		 2 C21 H26 N2 S2 InChI=1S/C21H26N2S2/c1-22
    -13-6-5-7-16(22)12-14-23-
    18-8-3-4-9-20(18)25-21-11
    -10-17(24-2)15-19(21)23/h
    3-4,8-11,15-16H,5-7,12-14
    H2,1-2H3/t16-/m0/s1;
    KLBQZWRITKRQQV-INIZCTEOSA-N    		 CN1CCCC[C@H]1CCN2c3ccccc3Sc4c2cc(cc4)SC;
    S(c2cc1N(c3c(Sc1cc2)cccc3)CCC4N(C)CCCC4
    )C; CSc1ccc2Sc3ccccc3N(CC[C@@H]4CCCCN4C)
    c2c1; CSc1ccc2Sc3ccccc3N(CC[CH]4CCCCN4C)
    c2c1; CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)S
    C    		 10-{2-[(2S)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine;
    Thioridazine
    27937
    LZV    		 1 C13 H20 N2 O3 InChI=1S/C13H20N2O3/c1-2-
    18-12(17)10-9-14-11(16)5-
    8-15(14)13(10)6-3-4-7-13/
    h10H,2-9H2,1H3/t10-/m0/s1;
    XBCGOHFXMUKNAT-JTQLQIEISA-N    		 CCOC(=O)[C@@H]1CN2N(CCC2=O)C13CCCC3; CCO
    C(=O)C1CN2C(=O)CCN2C13CCCC3; CCOC(=O)[C@
    @H]1CN2C(=O)CCN2C13CCCC3; CCOC(=O)[CH]1C
    N2N(CCC2=O)C13CCCC3    		 ethyl (6~{R})-3-oxidanylidenespiro[1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-7,1'-cyclopentane]-6-carboxylate
    27938
    LZW    		 2 C18 H18 N2 O3 S InChI=1S/C18H18N2O3S/c19-
    24(22,23)13-8-9-17-16(10-
    13)14-2-1-3-15(14)18(20-1
    7)11-4-6-12(21)7-5-11/h4-
    10,18,20-21H,1-3H2,(H2,19
    ,22,23)/t18-/m0/s1;
    YMXRDHIBABQPGR-SFHVURJKSA-N    		 c1cc(ccc1[C@H]2C3=C(CCC3)c4cc(ccc4N2)S(=
    O)(=O)N)O; c1cc(ccc1C2C3=C(CCC3)c4cc(ccc
    4N2)S(=O)(=O)N)O; N[S](=O)(=O)c1ccc2N[C@
    H](C3=C(CCC3)c2c1)c4ccc(O)cc4; N[S](=O)(
    =O)c1ccc2N[CH](C3=C(CCC3)c2c1)c4ccc(O)cc
    4    		 (4~{S})-4-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide
    27939
    LZX    		 1 C16 H19 N3 O3 S InChI=1S/C16H19N3O3S/c1-2
    3(21,22)18-11-9-15(13-6-3
    -2-4-7-13)16(20)19-14-8-5
    -10-17-12-14/h2-8,10,12,1
    5,18H,9,11H2,1H3,(H,19,20
    )/t15-/m1/s1;
    FZUTWGQMCFORPQ-OAHLLOKOSA-N    		 C[S](=O)(=O)NCC[CH](C(=O)Nc1cccnc1)c2ccc
    cc2; C[S](=O)(=O)NCC[C@@H](C(=O)Nc1cccnc
    1)c2ccccc2; O=C(Nc1cccnc1)C(CCNS(C)(=O)=
    O)c1ccccc1; CS(=O)(=O)NCCC(c1ccccc1)C(=O
    )Nc2cccnc2; CS(=O)(=O)NCC[C@H](c1ccccc1)
    C(=O)Nc2cccnc2    		 (2R)-4-[(methanesulfonyl)amino]-2-phenyl-N-(pyridin-3-yl)butanamide
    27940
    LZY    		 1 C11 H13 F N2 O InChI=1S/C11H13FN2O/c1-14
    -7-8-6-9(12)2-3-10(8)13-5
    -4-11(14)15/h2-3,6,13H,4-
    5,7H2,1H3;
    REEMTHAONJXYIX-UHFFFAOYSA-N    		 CN1Cc2cc(F)ccc2NCCC1=O; CN1Cc2cc(ccc2NCC
    C1=O)F    		 8-fluoranyl-5-methyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one
    27941
    LZZ
    CHEMBL408706
    ZINC000004096634    		 4 C21 H32 O3 InChI=1S/C21H32O3/c1-13(2
    2)21(24)11-8-18-16-5-4-14
    -12-15(23)6-9-19(14,2)17(
    16)7-10-20(18,21)3/h4,15-
    18,23-24H,5-12H2,1-3H3/t1
    5-,16+,17-,18-,19-,20-,21
    -/m0/s1;
    JERGUCIJOXJXHF-TVWVXWENSA-N    		 CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C
    )C)O; CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C
    4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C; CC
    (=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2
    CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O; CC(=O)[
    C]1(O)CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)
    [CH]3CC[C]12C; O=C(C4(O)C3(C(C1C(C2(C(=C
    C1)CC(O)CC2)C)CC3)CC4)C)C    		 (3alpha,8alpha)-3,17-dihydroxypregn-5-en-20-one;
    17-Hydroxypregnenolone
    27942
    M00
    CHEMBL3092521    		 1 C15 H19 N3 O3 InChI=1S/C15H19N3O3/c1-2-
    10(9-19)16-14(20)8-7-13-1
    7-12-6-4-3-5-11(12)15(21)
    18-13/h3-6,10,19H,2,7-9H2
    ,1H3,(H,16,20)(H,17,18,21
    )/t10-/m0/s1;
    INPZIMSQNZGLHQ-JTQLQIEISA-N    		 CC[CH](CO)NC(=O)CCC1=Nc2ccccc2C(=O)N1; C
    C[C@@H](CO)NC(=O)CCC1=Nc2ccccc2C(=O)N1;
    O=C(NC(CC)CO)CCC2=Nc1c(cccc1)C(=O)N2; CC
    C(CO)NC(=O)CCC1=Nc2ccccc2C(=O)N1    		 N-[(2S)-1-hydroxybutan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
    27943
    M01
    CHEMBL259356    		 1 C11 H16 N6 InChI=1S/C11H16N6/c12-5-8
    -1-3-17(4-2-8)11-9-10(14-
    6-13-9)15-7-16-11/h6-8H,1
    -5,12H2,(H,13,14,15,16);
    ZUPAKXAQBFFNRP-UHFFFAOYSA-N    		 NCC1CCN(CC1)c2ncnc3[nH]cnc23; n2cnc1c(nc
    n1)c2N3CCC(CC3)CN; c1[nH]c2c(n1)c(ncn2)N
    3CCC(CC3)CN    		 1-[1-(9H-purin-6-yl)piperidin-4-yl]methanamine
    27944
    M02
    CHEMBL261260
    ZINC000016052626    		 1 C10 H14 N6 InChI=1S/C10H14N6/c11-7-1
    -3-16(4-2-7)10-8-9(13-5-1
    2-8)14-6-15-10/h5-7H,1-4,
    11H2,(H,12,13,14,15);
    HPTRRFNSSSRNEL-UHFFFAOYSA-N    		 NC1CCN(CC1)c2ncnc3[nH]cnc23; c1[nH]c2c(n
    1)c(ncn2)N3CCC(CC3)N; n2cnc1c(ncn1)c2N3C
    CC(N)CC3    		 1-(9H-purin-6-yl)piperidin-4-amine
    27945
    M03
    CHEMBL406863
    DB08148
    ZINC000016052627    		 2 C18 H20 Cl N5 InChI=1S/C18H20ClN5/c19-1
    4-3-1-13(2-4-14)18(11-20)
    6-9-24(10-7-18)17-15-5-8-
    21-16(15)22-12-23-17/h1-5
    ,8,12H,6-7,9-11,20H2,(H,2
    1,22,23);
    QOZMRRGNAZNWDN-UHFFFAOYSA-N    		 c1cc(ccc1C2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)
    Cl; Clc1ccc(cc1)C4(CCN(c2ncnc3c2ccn3)CC4
    )CN; NCC1(CCN(CC1)c2ncnc3[nH]ccc23)c4ccc
    (Cl)cc4    		 1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
    27946
    M04
    CHEMBL260000
    DB08149
    ZINC000016052628    		 1 C19 H22 Cl N5 InChI=1S/C19H22ClN5/c20-1
    5-3-1-14(2-4-15)11-19(12-
    21)6-9-25(10-7-19)18-16-5
    -8-22-17(16)23-13-24-18/h
    1-5,8,13H,6-7,9-12,21H2,(
    H,22,23,24);
    KCWPSUKJCKZEAO-UHFFFAOYSA-N    		 NCC1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)
    cc4; Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)C
    C4)CN; c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4
    ncn3)CN)Cl    		 1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
    27947
    M05
    DB08150    		 7 C18 H21 Cl N5 InChI=1S/C18H20ClN5/c19-1
    4-3-1-13(2-4-14)11-18(20)
    6-9-24(10-7-18)17-15-5-8-
    21-16(15)22-12-23-17/h1-5
    ,8,12H,6-7,9-11,20H2,(H,2
    1,22,23)/p+1;
    RZIDZIGAXXNODG-UHFFFAOYSA-O    		 Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)CC4)[N
    H3+]; [NH3+]C1(CCN(CC1)c2ncnc3[nH]ccc23)
    Cc4ccc(Cl)cc4; c1cc(ccc1CC2(CCN(CC2)c3c4
    cc[nH]c4ncn3)[NH3+])Cl    		 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
    27948
    M06
    CHEMBL1928643
    ZINC000082156379    		 1 C20 H14 Cl N5 O2 InChI=1S/C20H14ClN5O2/c1-
    12-4-6-26(11-17-16-3-2-5-
    23-19(16)25-24-17)20(27)1
    8(12)28-15-8-13(10-22)7-1
    4(21)9-15/h2-9H,11H2,1H3,
    (H,23,24,25);
    YMRUCOCNLHJFRC-UHFFFAOYSA-N    		 CC1=C(Oc2cc(Cl)cc(c2)C#N)C(=O)N(Cc3[nH]n
    c4ncccc34)C=C1; N#Cc4cc(OC1=C(C=CN(C1=O)
    Cc2c3cccnc3nn2)C)cc(Cl)c4; CC1=C(C(=O)N(
    C=C1)Cc2c3cccnc3n[nH]2)Oc4cc(cc(c4)Cl)C#
    N    		 3-chloro-5-{[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1,2-dihydropyridin-3-yl]oxy}benzonitrile
    27949
    M07
    CHEMBL593092
    ZINC000038965471    		 1 C15 H19 N O7 InChI=1S/C15H19NO7/c1-21-
    9-4-2-8(3-5-9)10-6-15(23-
    16-10)14(20)13(19)12(18)1
    1(7-17)22-15/h2-5,11-14,1
    7-20H,6-7H2,1H3/t11-,12-,
    13+,14-,15-/m1/s1;
    SCPKUJWXPVROSY-UXXRCYHCSA-N    		 COc1ccc(cc1)C2=NO[C@]3(C2)[C@@H]([C@H]([
    C@@H]([C@H](O3)CO)O)O)O; COc1ccc(cc1)C2=
    NO[C]3(C2)O[CH](CO)[CH](O)[CH](O)[CH]3O;
    COc1ccc(cc1)C2=NO[C@@]3(C2)O[C@H](CO)[C
    @@H](O)[C@H](O)[C@H]3O; N=2OC1(OC(C(O)C(
    O)C1O)CO)CC=2c3ccc(OC)cc3; COc1ccc(cc1)C
    2=NOC3(C2)C(C(C(C(O3)CO)O)O)O    		 (5R,7R,8S,9S,10R)-7-(HYDROXYMETHYL)-3-(4-METHOXYPHENYL)-1,6-DIOXA-2-AZASPIRO[4.5]DEC-2-ENE-8,9,10-TRIOL;
    (1R)-3'-(4-METHOXYPHENYL)-SPIRO[1,5-ANHYDRO-D-GLUCITOL-1,5'-ISOXAZOLINE]
    27950
    M08
    CHEMBL594972
    DB08151
    ZINC000038965474    		 1 C14 H17 N O6 InChI=1S/C14H17NO6/c16-7-
    10-11(17)12(18)13(19)14(2
    0-10)6-9(15-21-14)8-4-2-1
    -3-5-8/h1-5,10-13,16-19H,
    6-7H2/t10-,11-,12+,13-,14
    -/m1/s1;
    YLTDNVVQKRHCJP-RKQHYHRCSA-N    		 N=2OC1(OC(C(O)C(O)C1O)CO)CC=2c3ccccc3; c
    1ccc(cc1)C2=NO[C@]3(C2)[C@@H]([C@H]([C@@
    H]([C@H](O3)CO)O)O)O; OC[CH]1O[C]2(CC(=N
    O2)c3ccccc3)[CH](O)[CH](O)[CH]1O; c1ccc(
    cc1)C2=NOC3(C2)C(C(C(C(O3)CO)O)O)O; OC[C
    @H]1O[C@@]2(CC(=NO2)c3ccccc3)[C@H](O)[C@
    @H](O)[C@@H]1O    		 (5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol;
    (1R)-3'-phenylspiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline]
    27951
    M09
    ZINC000038965472    		 1 C14 H18 N2 O8 InChI=1S/C14H18N2O8/c17-6
    -10-11(18)12(19)13(20)14(
    23-10)5-9(15-24-14)7-1-3-
    8(4-2-7)16(21)22/h1-4,9-1
    3,15,17-20H,5-6H2/t9-,10+
    ,11+,12-,13+,14+/m0/s1;
    FYUHHVCQKVTVLN-GMDXDWKASA-N    		 c1cc(ccc1C2C[C@]3([C@@H]([C@H]([C@@H]([C
    @H](O3)CO)O)O)O)ON2)[N+](=O)[O-]; [O-][N
    +](=O)c1ccc(cc1)C3NOC2(OC(C(O)C(O)C2O)CO
    )C3; c1cc(ccc1C2CC3(C(C(C(C(O3)CO)O)O)O)
    ON2)[N+](=O)[O-]; OC[CH]1O[C]2(C[CH](NO2
    )c3ccc(cc3)[N+]([O-])=O)[CH](O)[CH](O)[C
    H]1O; OC[C@H]1O[C@@]2(C[C@H](NO2)c3ccc(c
    c3)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1
    O    		 (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-nitrophenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol;
    (1R)-3'-(4-nitrophenyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline]
    27952
    M0A
    CHEMBL1271705
    ZINC000064528094    		 1 C22 H25 N5 InChI=1S/C22H25N5/c1-2-3-
    11-19-26-20-21(17-9-4-5-1
    0-18(17)25-22(20)24)27(19
    )14-16-8-6-7-15(12-16)13-
    23/h4-10,12H,2-3,11,13-14
    ,23H2,1H3,(H2,24,25);
    AKLBWCHTGHQPMA-UHFFFAOYSA-N    		 CCCCc1nc2c(N)nc3ccccc3c2n1Cc4cccc(CN)c4;
    CCCCc1nc2c(n1Cc3cccc(c3)CN)c4ccccc4nc2N    		 1-[[3-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine
    27953
    M0B
    CHEMBL3589752
    ZINC000473107605    		 1 C21 H20 F3 N3 O2 InChI=1S/C21H20F3N3O2/c1-
    11(2)28-21-18(29-19-15(22
    )5-4-6-16(19)23)12(3)27(2
    6-21)20-17(24)9-14(10-25-
    20)13-7-8-13/h4-6,9-11,13
    H,7-8H2,1-3H3;
    JNAABFZPXJJMPX-UHFFFAOYSA-N    		 CC(C)Oc1nn(c(C)c1Oc2c(F)cccc2F)c3ncc(cc3
    F)C4CC4; Cc1c(c(nn1c2c(cc(cn2)C3CC3)F)OC
    (C)C)Oc4c(cccc4F)F    		 2-[4-[2,6-bis(fluoranyl)phenoxy]-5-methyl-3-propan-2-yloxy-pyrazol-1-yl]-5-cyclopropyl-3-fluoranyl-pyridine
    27954
    M0C    		 2 C27 H40 F3 N5 O6 InChI=1S/C27H40F3N5O6/c1-
    25(2,3)19(33-24(41)27(28,
    29)30)23(40)35-12-14-16(2
    6(14,4)5)17(35)21(38)32-1
    5(11-13-7-8-31-20(13)37)1
    8(36)22(39)34-9-6-10-34/h
    13-19,36H,6-12H2,1-5H3,(H
    ,31,37)(H,32,38)(H,33,41)
    /t13-,14-,15-,16-,17-,18+
    ,19+/m0/s1;
    WXWJUKLQMQAVFB-UYYZUGKPSA-N    		 CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C
    (C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@
    @H]3CCNC3=O)[C@H](C(=O)N4CCC4)O)C; CC(C)
    (C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C
    @@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)
    [C@@H](O)C(=O)N4CCC4)C2(C)C; CC1(C)C2C(C
    (=O)NC(CC3CCNC3=O)C(O)C(=O)N3CCC3)N(CC21
    )C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C; CC(C)(C
    )[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([
    CH]1C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O
    )N4CCC4)C2(C)C; CC1(C2C1C(N(C2)C(=O)C(C(
    C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCNC3=O
    )C(C(=O)N4CCC4)O)C    		 (1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    27955
    M0D    		 1 C16 H19 N3 O2 InChI=1S/C16H19N3O2/c17-1
    5(21)8-19-7-14(20)12-6-9(
    19)5-11-10-3-1-2-4-13(10)
    18-16(11)12/h1-4,9,12,14,
    18,20H,5-8H2,(H2,17,21)/t
    9-,12+,14-/m0/s1;
    XUAJXPXSOUOOHU-BHYNMZESSA-N    		 c1ccc2c(c1)c3c([nH]2)C4CC(C3)N(CC4O)CC(=
    O)N; NC(=O)CN1C[CH](O)[CH]2C[CH]1Cc3c2[n
    H]c4ccccc34; c1ccc2c(c1)c3c([nH]2)[C@@H]
    4C[C@H](C3)N(C[C@@H]4O)CC(=O)N; N4(C1CC(
    c3c(C1)c2c(cccc2)n3)C(C4)O)CC(N)=O; NC(=
    O)CN1C[C@H](O)[C@H]2C[C@@H]1Cc3c2[nH]c4c
    cccc34    		 2-[(2R,5R,6S)-5-hydroxy-1,2,4,5,6,7-hexahydro-3H-2,6-methanoazocino[5,4-b]indol-3-yl]acetamide
    27956
    M0E    		 15 C69 H106 N5 O34 P InChI=1S/C69H106N5O34P/c1
    -30(2)15-14-17-31(3)18-19
    -33(5)22-25-68(9,10)24-13
    -12-16-32(4)23-26-96-41(6
    1(90)91)29-98-109(94,95)1
    08-66-56(57(107-67(71)92)
    69(11,93)58(106-66)59(70)
    88)105-63-44(73-36(8)77)4
    7(82)54(40(101-63)28-97-6
    4-51(86)48(83)45(80)39(27
    -75)100-64)103-62-43(72-3
    5(7)76)46(81)53(34(6)99-6
    2)102-65-52(87)49(84)50(8
    5)55(104-65)60(89)74-42-3
    7(78)20-21-38(42)79/h13,1
    5,18,20-21,23-24,34,39-41
    ,43-58,62-66,75,80-87,93H
    ,5,12,14,16-17,19,22,25-2
    9H2,1-4,6-11H3,(H2,70,88)
    (H2,71,92)(H,72,76)(H,73,
    77)(H,90,91)(H,94,95)(H2,
    74,78,79,89)/t34-,39-,40-
    ,41-,43-,44-,45-,46-,47-,
    48+,49+,50-,51-,52-,53-,5
    4-,55+,56-,57-,58-,62+,63
    +,64-,65-,66-,69+/m1/s1;
    NXPRJQIAIORCGO-ZLPAOQQDSA-N    		 CC1C(C(C(C(O1)OC2C(OC(C(C2O)NC(=O)C)OC3C
    (C(C(OC3OP(=O)(O)OCC(C(=O)O)OCC=C(C)CCC=
    CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)C(=O)N)(
    C)O)OC(=O)N)COC4C(C(C(C(O4)CO)O)O)O)NC(=
    O)C)O)OC5C(C(C(C(O5)C(=O)NC6=C(C=CC6=O)O
    )O)O)O; C[C@@H]1[C@H]([C@@H]([C@H]([C@@H
    ](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O
    )NC(=O)C)O[C@@H]3[C@H]([C@]([C@H](O[C@@H
    ]3O[P@@](=O)(O)OC[C@H](C(=O)O)OCC=C(C)CC
    C=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)C(=O)N
    )(C)O)OC(=O)N)CO[C@H]4[C@@H]([C@H]([C@@H
    ]([C@H](O4)CO)O)O)O)NC(=O)C)O)O[C@H]5[C@
    @H]([C@H]([C@H]([C@H](O5)C(=O)NC6=C(C=CC
    6=O)O)O)O)O; C[C@H]1O[C@@H](O[C@H]2[C@H]
    (O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H
    ]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C
    @H]4[C@H](O[C@H](C(N)=O)[C@@](C)(O)[C@@H
    ]4OC(N)=O)O[P@](O)(=O)OC[C@@H](OCC=C(C)C
    CC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)C(O)=
    O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]5
    O[C@@H]([C@H](O)[C@H](O)[C@H]5O)C(=O)NC6
    =C(O)C=CC6=O; O=C(NC1=C(O)C=CC1=O)C6OC(O
    C2C(O)C(NC(=O)C)C(OC2C)OC4C(OC(OC3C(OC(=
    O)N)C(O)(C)C(OC3OP(=O)(O)OCC(OC\C=C(/C)C
    C/C=C/C(C)(C)CCC(=C)/C\C=C(/C)CC\C=C(/C)
    C)C(=O)O)C(=O)N)C(NC(=O)C)C4O)COC5OC(C(O
    )C(O)C5O)CO)C(O)C(O)C6O; C[CH]1O[CH](O[C
    H]2[CH](O)[CH](NC(C)=O)[CH](O[CH]2CO[CH]
    3O[CH](CO)[CH](O)[CH](O)[CH]3O)O[CH]4[CH
    ](O[CH](C(N)=O)[C](C)(O)[CH]4OC(N)=O)O[P
    ](O)(=O)OC[CH](OCC=C(C)CCC=CC(C)(C)CCC(=
    C)CC=C(C)CCC=C(C)C)C(O)=O)[CH](NC(C)=O)[
    CH](O)[CH]1O[CH]5O[CH]([CH](O)[CH](O)[CH
    ]5O)C(=O)NC6=C(O)C=CC6=O    		 MOENOMYCIN;
    MOENOMYCIN
    27957
    M0F    		 1 C16 H12 O4 InChI=1S/C16H12O4/c17-13-
    5-6-14-12(9-20-15(14)8-13
    )7-10-1-3-11(4-2-10)16(18
    )19/h1-6,8-9,17H,7H2,(H,1
    8,19);
    AVYRIDIODQDKPX-UHFFFAOYSA-N    		 OC(=O)c1ccc(Cc2coc3cc(O)ccc23)cc1; c1cc(
    ccc1Cc2coc3c2ccc(c3)O)C(=O)O    		 4-((6-hydroxybenzofuran-3-yl)methyl)benzoic acid
    27958
    M0G    		 1 C16 H17 Cl N2 O2 InChI=1S/C16H17ClN2O2/c1-
    3-16(21,12-5-4-6-13(17)9-
    12)15(20)19-14-10-18-8-7-
    11(14)2/h4-10,21H,3H2,1-2
    H3,(H,19,20)/t16-/m0/s1;
    NJXUEBRIEJJDBY-INIZCTEOSA-N    		 O=C(Nc1cnccc1C)C(O)(CC)c1cccc(Cl)c1; CC[
    C](O)(C(=O)Nc1cnccc1C)c2cccc(Cl)c2; CC[C
    @](c1cccc(c1)Cl)(C(=O)Nc2cnccc2C)O; CCC(
    c1cccc(c1)Cl)(C(=O)Nc2cnccc2C)O; CC[C@@]
    (O)(C(=O)Nc1cnccc1C)c2cccc(Cl)c2    		 (2S)-2-(3-chlorophenyl)-2-hydroxy-N-(4-methylpyridin-3-yl)butanamide
    27959
    M0H    		 0 C4 H9 N O3 S InChI=1S/C4H9NO3S/c5-3(4(
    7)8)1-9-2-6/h3,6H,1-2,5H2
    ,(H,7,8)/t3-/m0/s1;
    FOTRPRWMLKFGLW-VKHMYHEASA-N    		 C(C(C(=O)O)N)SCO; C([C@@H](C(=O)O)N)SCO;
    N[CH](CSCO)C(O)=O; N[C@@H](CSCO)C(O)=O;
    O=C(O)C(N)CSCO    		 S-(HYDROXYMETHYL)-L-CYSTEINE
    27960
    M0I
    CHEMBL5187433    		 4 C26 H27 F N4 O4 InChI=1S/C26H27FN4O4/c1-3
    0(2)22-12-10-19(11-13-22)
    26(34)31(17-24(32)28-15-1
    8-6-4-3-5-7-18)16-21-9-8-
    20(14-23(21)27)25(33)29-3
    5/h3-14,35H,15-17H2,1-2H3
    ,(H,28,32)(H,29,33);
    GBIQEYYBFBGNOZ-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)C(=O)N(Cc1ccc(cc1F)C(=O)N
    O)CC(=O)NCc1ccccc1; CN(C)c1ccc(cc1)C(=O)
    N(CC(=O)NCc2ccccc2)Cc3ccc(cc3F)C(=O)NO;
    CN(C)c1ccc(cc1)C(=O)N(Cc2ccc(cc2F)C(=O)N
    O)CC(=O)NCc3ccccc3    		 4-({N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)benzamido}methyl)-3-fluoro-N-hydroxybenzamide
    27961
    M0J
    ZINC000000395358    		 2 C10 H14 N2 O2 InChI=1S/C10H14N2O2/c1-8(
    13)7-11-10(14)12-9-5-3-2-
    4-6-9/h2-6,8,13H,7H2,1H3,
    (H2,11,12,14)/t8-/m0/s1;
    XEAXHIGGZMUNSO-QMMMGPOBSA-N    		 CC(CNC(=O)Nc1ccccc1)O; C[C@@H](CNC(=O)Nc
    1ccccc1)O; C[CH](O)CNC(=O)Nc1ccccc1; C[C
    @H](O)CNC(=O)Nc1ccccc1; N(C(=O)NCC(O)C)c
    1ccccc1    		 N-[(2S)-2-hydroxypropyl]-N'-phenylurea
    27962
    M0K    		 1 C13 H14 F N O4 InChI=1S/C13H14FNO4/c14-9
    -3-4-10(11(5-9)19-7-12(16
    )17)13(18)15-6-8-1-2-8/h3
    -5,8H,1-2,6-7H2,(H,15,18)
    (H,16,17);
    HTGQMFXFEJIGKP-UHFFFAOYSA-N    		 c1cc(c(cc1F)OCC(=O)O)C(=O)NCC2CC2; OC(=O
    )COc1cc(F)ccc1C(=O)NCC2CC2    		 2-[2-(cyclopropylmethylcarbamoyl)-5-fluoranyl-phenoxy]ethanoic acid
    27963
    M0L    		 1 C31 H30 Cl2 N4 O4 InChI=1S/C31H30Cl2N4O4/c1
    -18(2)41-26-17-24(40-4)13
    -14-25(26)29-35-27(20-5-9
    -22(32)10-6-20)28(21-7-11
    -23(33)12-8-21)37(29)31(3
    9)36-16-15-34-30(38)19(36
    )3/h5-14,17-18,27-28H,3,1
    5-16H2,1-2,4H3,(H,34,38)/
    t27-,28+/m0/s1;
    JLTUTZCZAIJXTD-WUFINQPMSA-N    		 CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3
    CCNC(=O)C3=C)c4ccc(cc4)Cl)c5ccc(cc5)Cl)O
    C; CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(
    =O)C3=C)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC; CO
    c1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O
    )N3CCNC(=O)C3=C)c4ccc(Cl)cc4)c5ccc(Cl)cc
    5; COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C
    (=O)N3CCNC(=O)C3=C)c4ccc(Cl)cc4)c5ccc(Cl
    )cc5    		 4-[[(4~{S},5~{R})-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]-3-methylidene-piperazin-2-one;
    Nutlin-3a analogue;
    4-[[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]-3-methylidene-piperazin-2-one
    27964
    M0M    		 2 C13 H21 N5 O2 S2 InChI=1S/C13H21N5O2S2/c1-
    16-10-9(11(21)17(2)13(16)
    19)14-12(15-10)22-8-5-18-
    3-6-20-7-4-18/h12,14-15H,
    3-8H2,1-2H3/t12-/m0/s1;
    IDPRQIKRJXLJTP-LBPRGKRZSA-N    		 CN1C2=C(C(=S)N(C1=O)C)NC(N2)SCCN3CCOCC3;
    CN1C2=C(C(=S)N(C1=O)C)N[C@@H](N2)SCCN3C
    COCC3; C1COCCN1CCSC3NC2=C(C(N(C(=O)N2C)C
    )=S)N3; CN1C(=O)N(C)C2=C(N[C@@H](N2)SCCN
    3CCOCC3)C1=S; CN1C(=O)N(C)C2=C(N[CH](N2)
    SCCN3CCOCC3)C1=S    		 (8S)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,7,8,9-hexahydro-2H-purin-2-one
    27965
    M0N
    CHEMBL319144
    DB06548
    ZINC000003803518    		 7 C9 H12 N2 O7 P2 InChI=1S/C9H12N2O7P2/c12-
    9(19(13,14)15,20(16,17)18
    )5-7-6-10-8-3-1-2-4-11(7)
    8/h1-4,6,12H,5H2,(H2,13,1
    4,15)(H2,16,17,18);
    VMMKGHQPQIEGSQ-UHFFFAOYSA-N    		 O=P(O)(O)C(O)(P(=O)(O)O)Cc1cnc2ccccn12;
    c1ccn2c(c1)ncc2CC(O)(P(=O)(O)O)P(=O)(O)O
    ; OC(Cc1cnc2ccccn12)([P](O)(O)=O)[P](O)(
    O)=O    		 (1-HYDROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YLETHANE-1,1-DIYL)BIS(PHOSPHONIC ACID);
    MINODRONATE;
    1-HYDROXY-2-(5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDIN-3-YL)ETHANE-1,1-DIYLDIPHOSPONIC ACID;
    (1-HYDROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YL-ETHYLIDENE)-1,1-BISPHOSPHONIC ACID
    27966
    M0O    		 4 C54 H92 O24 InChI=1S/C54H92O24/c1-22(
    23-15-16-52(6)30-12-10-24
    -25(54(30,8)31(58)17-53(2
    3,52)7)11-14-32(50(24,2)3
    )76-47-43(68)39(64)35(60)
    27(19-56)73-47)9-13-33(51
    (4,5)70)77-49-45(78-48-44
    (69)40(65)36(61)28(20-57)
    74-48)41(66)37(62)29(75-4
    9)21-71-46-42(67)38(63)34
    (59)26(18-55)72-46/h10,22
    -23,25-49,55-70H,9,11-21H
    2,1-8H3/t22-,23+,25+,26-,
    27-,28-,29-,30-,31-,32-,3
    3+,34+,35+,36+,37+,38-,39
    -,40-,41-,42+,43+,44+,45+
    ,46+,47-,48-,49-,52-,53+,
    54-/m0/s1;
    XJIPREFALCDWRQ-QJBLTWLVSA-N    		 C[C@@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([
    C@H]([C@@H]([C@@H](O1)CO[C@H]2[C@@H]([C@
    H]([C@@H]([C@@H](O2)CO)O)O)O)O)O)O[C@H]3
    [C@@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O)[
    C@H]4CC[C@@]5([C@@]4(C[C@@H]([C@@]6([C@H
    ]5CC=C7[C@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@
    H]([C@H]([C@@H]([C@@H](O8)CO)O)O)O)C)O)C
    )C; C[CH](CC[CH](O[CH]1O[CH](CO[CH]2O[CH
    ](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)
    [CH]1O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O
    )C(C)(C)O)[CH]4CC[C]5(C)[CH]6CC=C7[CH](C
    C[CH](O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8
    O)C7(C)C)[C]6(C)[CH](O)C[C]45C; C[C@@H](
    CC[C@@H](O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H
    ](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[
    C@H](O)[C@H]1O[C@@H]3O[C@@H](CO)[C@@H](O
    )[C@H](O)[C@H]3O)C(C)(C)O)[C@H]4CC[C@@]5
    (C)[C@@H]6CC=C7[C@@H](CC[C@H](O[C@@H]8O[
    C@@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C7(C)C
    )[C@]6(C)[C@@H](O)C[C@]45C; CC(CCC(C(C)(
    C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)
    O)O)O)OC3C(C(C(C(O3)CO)O)O)O)C4CCC5(C4(C
    C(C6(C5CC=C7C6CCC(C7(C)C)OC8C(C(C(C(O8)C
    O)O)O)O)C)O)C)C    		 (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(3R,6S)-6-[(3S,8S,9R,10R,11S,13R,14S,17R)-3-[(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-oxidanyl-heptan-3-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol
    27967
    M0P    		 2 C13 H19 N5 O3 S InChI=1S/C13H19N5O3S/c1-1
    6-10-9(11(19)17(2)13(16)2
    0)14-12(15-10)22-8-5-18-3
    -6-21-7-4-18/h3-8H2,1-2H3
    ,(H,14,15);
    ZLIJABXMFRYUIA-UHFFFAOYSA-N    		 CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CCOCC3;
    CN1c2c([nH]c(n2)SCCN3CCOCC3)C(=O)N(C1=O
    )C; C1COCCN1CCSc3nc2c(C(N(C(N2C)=O)C)=O)
    n3    		 1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione
    27968
    M0Q
    ZINC000072266622    		 1 C9 H9 N3 InChI=1S/C9H9N3/c1-10-8-3
    -5-12-9-2-4-11-6-7(8)9/h2
    -6H,1H3,(H,10,12);
    LWYHQMKPGHIDIQ-UHFFFAOYSA-N    		 CNc1ccnc2ccncc12; CNc1ccnc2c1cncc2 ~{N}-methyl-1,6-naphthyridin-4-amine
    27969
    M0R
    CHEMBL5206110    		 1 C21 H22 Cl N3 O5 InChI=1S/C21H22ClN3O5/c1-
    26-19-12-16-15-11-20(19)3
    0-9-7-28-5-4-27-6-8-29-18
    -3-2-14(22)10-17(18)25-21
    (15)24-13-23-16/h2-3,10-1
    3H,4-9H2,1H3,(H,23,24,25);
    OPYKRPJXSJBBEP-UHFFFAOYSA-N    		 COc1cc2c3cc1OCCOCCOCCOc4ccc(cc4Nc3ncn2)C
    l; Clc1cc2Nc3ncnc4cc(OC)c(cc43)OCCOCCOCC
    Oc2cc1; COc1cc2ncnc3Nc4cc(Cl)ccc4OCCOCCO
    CCOc1cc23    		 19-chloro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine
    27970
    M0S
    CHEMBL1494615
    ZINC000100132706    		 1 C13 H19 N5 O S2 InChI=1S/C13H19N5OS2/c1-1
    6-10-9(11(20)17(2)13(16)1
    9)14-12(15-10)21-8-7-18-5
    -3-4-6-18/h3-8H2,1-2H3,(H
    ,14,15);
    KLAIFKHPSDRWRR-UHFFFAOYSA-N    		 c12C(N(C(=O)N(C)c1nc(n2)SCCN3CCCC3)C)=S;
    CN1C(=O)N(C)c2[nH]c(SCCN3CCCC3)nc2C1=S;
    CN1c2c(nc([nH]2)SCCN3CCCC3)C(=S)N(C1=O)
    C    		 1,3-dimethyl-8-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,9-tetrahydro-2H-purin-2-one
    27971
    M0T
    CHEMBL1825106
    ZINC000072182088    		 1 C25 H23 Cl2 N3 O InChI=1S/C25H23Cl2N3O/c1-
    3-22(18-7-5-4-6-8-18)29-2
    5(31)19-10-12-24-23(14-19
    )28-16(2)30(24)15-17-9-11
    -20(26)21(27)13-17/h4-14,
    22H,3,15H2,1-2H3,(H,29,31
    )/t22-/m1/s1;
    LDYDIGPGIRJQAU-JOCHJYFZSA-N    		 CCC(c1ccccc1)NC(=O)c2ccc3c(c2)nc(n3Cc4cc
    c(c(c4)Cl)Cl)C; CC[C@H](c1ccccc1)NC(=O)c
    2ccc3c(c2)nc(n3Cc4ccc(c(c4)Cl)Cl)C; CC[C
    @@H](NC(=O)c1ccc2n(Cc3ccc(Cl)c(Cl)c3)c(C
    )nc2c1)c4ccccc4; Clc1ccc(cc1Cl)Cn2c3ccc(
    cc3nc2C)C(=O)NC(c4ccccc4)CC; CC[CH](NC(=
    O)c1ccc2n(Cc3ccc(Cl)c(Cl)c3)c(C)nc2c1)c4
    ccccc4    		 1-(3,4-dichlorobenzyl)-2-methyl-N-[(1R)-1-phenylpropyl]-1H-benzimidazole-5-carboxamide
    27972
    M0U
    CHEMBL3234779
    ZINC000169311437    		 9 C28 H37 N5 O3 InChI=1S/C28H37N5O3/c1-4-
    30-28(36)26-27(33(32-31-2
    6)23-14-22(18(2)3)24(34)1
    5-25(23)35)21-12-10-20(11
    -13-21)17-29-16-19-8-6-5-
    7-9-19/h10-15,18-19,29,34
    -35H,4-9,16-17H2,1-3H3,(H
    ,30,36);
    IFJMXDFIGLLVMW-UHFFFAOYSA-N    		 CCNC(=O)c1nnn(c2cc(C(C)C)c(O)cc2O)c1c3cc
    c(CNCC4CCCCC4)cc3; CCNC(=O)c1c(n(nn1)c2c
    c(c(cc2O)O)C(C)C)c3ccc(cc3)CNCC4CCCCC4    		 1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethylamino)methyl]phenyl]-~{N}-ethyl-1,2,3-triazole-4-carboxamide
    27973
    M0V
    ZINC000019720314    		 1 C14 H21 N5 O4 InChI=1S/C14H21N5O4/c1-16
    -12-11(13(21)17(2)14(16)2
    2)19(9-15-12)8-10(20)7-18
    -3-5-23-6-4-18/h9-10,20H,
    3-8H2,1-2H3/t10-/m0/s1;
    MPDQZYFYTXUHCN-JTQLQIEISA-N    		 CN1c2c(n(cn2)C[C@H](CN3CCOCC3)O)C(=O)N(C
    1=O)C; CN1C(=O)N(C)c2ncn(C[C@@H](O)CN3CC
    OCC3)c2C1=O; CN1c2c(n(cn2)CC(CN3CCOCC3)O
    )C(=O)N(C1=O)C; O=C2N(C)C(=O)c3n(CC(O)CN
    1CCOCC1)cnc3N2C; CN1C(=O)N(C)c2ncn(C[CH]
    (O)CN3CCOCC3)c2C1=O    		 7-[(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
    27974
    M0W
    ZINC000001699233    		 2 C9 H9 N3 InChI=1S/C9H9N3/c1-10-9-7
    -4-2-3-5-8(7)11-6-12-9/h2
    -6H,1H3,(H,10,11,12);
    ALMFHIAFDWANJI-UHFFFAOYSA-N    		 CNc1c2ccccc2ncn1; CNc1ncnc2ccccc12 ~{N}-methylquinazolin-4-amine
    27975
    M0X    		 1 C21 H21 N5 O S InChI=1S/C21H21N5OS/c1-24
    (2)17-7-9-18(10-8-17)25(1
    3-16-11-12-28-15-16)21(27
    )14-26-20-6-4-3-5-19(20)2
    2-23-26/h3-12,15H,13-14H2
    ,1-2H3;
    UEXLZKRRYKGPRD-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4cccc
    c4nn3; CN(C)c1ccc(cc1)N(Cc2cscc2)C(=O)Cn
    3nnc4ccccc34; O=C(Cn1nnc2ccccc21)N(Cc1cc
    sc1)c1ccc(cc1)N(C)C    		 2-(1H-benzotriazol-1-yl)-N-[4-(dimethylamino)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
    27976
    M0Y
    ZINC000098209146    		 2 C15 H13 N5 O2 InChI=1S/C15H13N5O2/c16-1
    4(21)13-11(18-15(17)22)8-
    20(19-13)12-7-3-5-9-4-1-2
    -6-10(9)12/h1-8H,(H2,16,2
    1)(H3,17,18,22);
    CJQCPTLUHOGRQY-UHFFFAOYSA-N    		 c1ccc2c(c1)cccc2n3cc(c(n3)C(=O)N)NC(=O)N
    ; O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cccc3;
    NC(=O)Nc1cn(nc1C(N)=O)c2cccc3ccccc23    		 4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide
    27977
    M0Z
    ZINC000098209147    		 2 C16 H15 N5 O3 InChI=1S/C16H15N5O3/c1-24
    -10-6-5-9-3-2-4-13(11(9)7
    -10)21-8-12(19-16(18)23)1
    4(20-21)15(17)22/h2-8H,1H
    3,(H2,17,22)(H3,18,19,23);
    RPIDLPZPJARENN-UHFFFAOYSA-N    		 COc1ccc2cccc(c2c1)n3cc(c(n3)C(=O)N)NC(=O
    )N; O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc(OC
    )cc3; COc1ccc2cccc(n3cc(NC(N)=O)c(n3)C(N
    )=O)c2c1    		 4-(carbamoylamino)-1-(7-methoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
    27978
    M10    		 1 Mo3 O13 InChI=1S/3Mo.13O/q;;;;;;;
    ;8*-1;
    HGNGIYFURFJYFJ-UHFFFAOYSA-N    		 [O-][Mo]|12([O-])([O-])O[Mo]3([O-])([O-]
    )([O-])O|1[Mo]([O-])([O-])(=O)(O2)O3; [O
    -][Mo]12(O[Mo]3(O1[Mo](=O)(O2)(O3)([O-])
    [O-])([O-])([O-])[O-])([O-])[O-]    		 (mu3-oxo)-tris(mu2-oxo)-nonakisoxo-trimolybdenum (VI);
    Trimolybdate [Mo(VI)3O13]8-
    27979
    M11
    ZINC000058638819    		 2 C15 H26 N2 O7 S InChI=1S/C15H26N2O7S/c1-7
    (2)12(14(21)22)24-15(23)1
    1(8(3)25)17-10(18)6-4-5-9
    (16)13(19)20/h7-9,11-12,2
    5H,4-6,16H2,1-3H3,(H,17,1
    8)(H,19,20)(H,21,22)/t8-,
    9-,11-,12+/m0/s1;
    SEWFXDOLNMAGTP-FSZOTQKASA-N    		 CC(C)C(C(=O)O)OC(=O)C(C(C)S)NC(=O)CCCC(C
    (=O)O)N; CC(C)[CH](OC(=O)[CH](NC(=O)CCC[
    CH](N)C(O)=O)[CH](C)S)C(O)=O; O=C(OC(C(=
    O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)C(S)C; C
    C(C)[C@@H](OC(=O)[C@@H](NC(=O)CCC[C@H](N
    )C(O)=O)[C@H](C)S)C(O)=O; CC(C)[C@H](C(=
    O)O)OC(=O)[C@H]([C@H](C)S)NC(=O)CCC[C@@H
    ](C(=O)O)N    		 N^6^-[(1R,2S)-1-({[(1R)-1-carboxy-2-methylpropyl]oxy}carbonyl)-2-sulfanylpropyl]-6-oxo-L-lysine
    27980
    M12
    ZINC000001841074    		 4 C12 H24 O2 InChI=1S/C12H24O2/c1-11(2
    )9-7-5-3-4-6-8-10-12(13)1
    4/h11H,3-10H2,1-2H3,(H,13
    ,14);
    QJRRBVNPIKYRQJ-UHFFFAOYSA-N    		 CC(C)CCCCCCCCC(=O)O; CC(C)CCCCCCCCC(O)=O
    ; O=C(O)CCCCCCCCC(C)C    		 10-METHYLUNDECANOIC ACID
    27981
    M14
    CHEMBL255689
    ZINC000029046166    		 1 C21 H14 Cl3 N3 O5 S InChI=1S/C21H14Cl3N3O5S/c
    22-13-3-12(10-25)4-16(6-1
    3)32-17-7-14(23)5-15(8-17
    )31-11-21(28)27-20-2-1-18
    (9-19(20)24)33(26,29)30/h
    1-9H,11H2,(H,27,28)(H2,26
    ,29,30);
    GYBNBRVJAPRVLI-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(NC(=O)COc2cc(Cl)cc(Oc3
    cc(Cl)cc(c3)C#N)c2)c(Cl)c1; c1cc(c(cc1S(
    =O)(=O)N)Cl)NC(=O)COc2cc(cc(c2)Cl)Oc3cc(
    cc(c3)Cl)C#N; Clc3cc(ccc3NC(=O)COc2cc(Oc
    1cc(C#N)cc(Cl)c1)cc(Cl)c2)S(=O)(=O)N    		 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2-chloro-4-sulfamoylphenyl)acetamide;
    N-[4-(aminosulfonyl)-2-chlorophenyl]-2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]acetamide
    27982
    M15
    CHEMBL5267913
    ZINC000096174857    		 1 C16 H12 Cl F I N O4 InChI=1S/C16H12ClFINO4/c1
    7-10-2-4-12(14(5-10)24-8-
    15(21)22)16(23)20-7-9-1-3
    -11(19)6-13(9)18/h1-6H,7-
    8H2,(H,20,23)(H,21,22);
    ATJRPHWOUZQPIU-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc(cc2F)
    I; OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(I)cc
    2F; O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2ccc(I
    )cc2F    		 {5-chloro-2-[(2-fluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid
    27983
    M16
    CHEMBL2097929
    ZINC000084741758    		 22 C18 H19 N3 InChI=1S/C18H19N3/c1-12-1
    0-18(20)21-17-11-15(6-7-1
    6(12)17)14-4-2-13(3-5-14)
    8-9-19/h2-7,10-11H,8-9,19
    H2,1H3,(H2,20,21);
    JQIPWXPQEFGIOD-UHFFFAOYSA-N    		 Cc1cc(nc2c1ccc(c2)c3ccc(cc3)CCN)N; Cc1cc
    (N)nc2cc(ccc12)c3ccc(CCN)cc3; NCCc1ccc(c
    c1)c2ccc3c(C)cc(N)nc3c2    		 7-[4-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine
    27984
    M17
    ZINC000263621151    		 2 C44 H59 N5 O6 InChI=1S/C44H59N5O6/c1-9-
    15-32-18-20-33(21-19-32)2
    9-44(54,41(52)46-37(31(3)
    4)39(50)45-27-10-2)26-14-
    28-49(48-40(51)38(43(5,6)
    7)47-42(53)55-8)30-34-22-
    24-36(25-23-34)35-16-12-1
    1-13-17-35/h9-13,16-25,31
    ,37-38,54H,1-2,14-15,26-3
    0H2,3-8H3,(H,45,50)(H,46,
    52)(H,47,53)(H,48,51)/t37
    -,38+,44+/m0/s1;
    VXCLCFNUDTXLDD-NAAHQDJQSA-N    		 CC(C)C(C(=O)NCC=C)NC(=O)C(CCCN(Cc1ccc(cc
    1)c2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)OC)(Cc
    3ccc(cc3)CC=C)O; CC(C)[C@@H](C(=O)NCC=C)
    NC(=O)[C@@](CCCN(Cc1ccc(cc1)c2ccccc2)NC(
    =O)[C@H](C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)C
    C=C)O; COC(=O)N[CH](C(=O)NN(CCC[C](O)(Cc
    1ccc(CC=C)cc1)C(=O)N[CH](C(C)C)C(=O)NCC=
    C)Cc2ccc(cc2)c3ccccc3)C(C)(C)C; COC(=O)N
    [C@H](C(=O)NN(CCC[C@@](O)(Cc1ccc(CC=C)cc
    1)C(=O)N[C@@H](C(C)C)C(=O)NCC=C)Cc2ccc(c
    c2)c3ccccc3)C(C)(C)C; O=C(NC/C=C)C(NC(=O
    )C(O)(Cc1ccc(cc1)C\C=C)CCCN(NC(=O)C(NC(=
    O)OC)C(C)(C)C)Cc2ccc(cc2)c3ccccc3)C(C)C
    27985
    M18
    DB08152
    ZINC000039188026    		 1 C20 H27 Cl N2 O5 InChI=1S/C20H27ClN2O5/c1-
    20(2,3)28-19(26)22-12-17(
    24)23-9-5-8-16(23)13-27-1
    8(25)11-14-6-4-7-15(21)10
    -14/h4,6-7,10,16H,5,8-9,1
    1-13H2,1-3H3,(H,22,26)/t1
    6-/m0/s1;
    ONXGIEJBNQLITK-INIZCTEOSA-N    		 CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1COC(=O)C
    c2cccc(Cl)c2; O=C(N1CCCC1COC(=O)Cc2cccc(
    Cl)c2)CNC(=O)OC(C)(C)C; CC(C)(C)OC(=O)NC
    C(=O)N1CCC[C@H]1COC(=O)Cc2cccc(c2)Cl; CC
    (C)(C)OC(=O)NCC(=O)N1CCC[CH]1COC(=O)Cc2c
    ccc(Cl)c2; CC(C)(C)OC(=O)NCC(=O)N1CCCC1C
    OC(=O)Cc2cccc(c2)Cl    		 {(2S)-1-[N-(tert-butoxycarbonyl)glycyl]pyrrolidin-2-yl}methyl (3-chlorophenyl)acetate;
    (3-Chloro-Phenyl)-acetic acid (S)-1-(2-tert-butoxycarbonylamino-acetyl)-pyrrolidin-2-ylmethyl ester
    27986
    M19
    CHEMBL5206697    		 1 C15 H11 Cl F N3 O3 InChI=1S/C15H11ClFN3O3/c1
    -23-14-5-10-7(2-13(14)22)
    15(19-6-18-10)20-11-3-8(1
    6)9(17)4-12(11)21/h2-6,21
    -22H,1H3,(H,18,19,20);
    FFOVHTBAXFHJMK-UHFFFAOYSA-N    		 COc1cc2c(cc1O)c(ncn2)Nc3cc(c(cc3O)F)Cl;
    COc1cc2ncnc(Nc3cc(Cl)c(F)cc3O)c2cc1O; Cl
    c1cc(Nc2ncnc3cc(OC)c(O)cc32)c(O)cc1F    		 4-(5-chloro-4-fluoro-2-hydroxyanilino)-7-methoxyquinazolin-6-ol
    27987
    M1A
    DB03164
    ZINC000012503143    		 2 C6 H8 N5 InChI=1S/C6H7N5/c1-11-3-1
    0-6-4(5(11)7)8-2-9-6/h2-3
    H,1H3,(H2,7,8,9)/p+1;
    DYGBIJOMQSXREB-UHFFFAOYSA-O    		 C[n+]1cnc2c(c1N)nc[nH]2; n1c[n+](c(c2ncn
    c12)N)C; C[n+]1cnc2[nH]cnc2c1N    		 6-AMINO-1-METHYLPURINE
    27988
    M1B
    CHEMBL1234147
    ZINC000058639172    		 0 C21 H18 N6 InChI=1S/C21H18N6/c22-19(
    23)15-3-1-2-14(10-15)12-4
    -6-13(7-5-12)21-26-17-9-8
    -16(20(24)25)11-18(17)27-
    21/h1-11H,(H3,22,23)(H3,2
    4,25)(H,26,27);
    JTEAXLWMBHFLPI-UHFFFAOYSA-N    		 NC(=N)c1cccc(c1)c2ccc(cc2)c3[nH]c4ccc(cc
    4n3)C(N)=N; [H]N=C(c1cccc(c1)c2ccc(cc2)c
    3[nH]c4ccc(cc4n3)C(=N[H])N)N; [N@H]=C(N)
    c1cc(ccc1)c4ccc(c3nc2cc(ccc2n3)C(=[N@H])
    N)cc4; [H]/N=C(\c1cccc(c1)c2ccc(cc2)c3[n
    H]c4ccc(cc4n3)/C(=N\[H])/N)/N    		 2-{3'-[AMINO(IMINO)METHYL]BIPHENYL-4-YL}-1H-BENZIMIDAZOLE-5-CARBOXIMIDAMIDE
    27989
    M1C
    DB02408
    ZINC000006379527    		 1 C10 H22 N2 O2 InChI=1S/C10H22N2O2/c1-2-
    3-4-9(11)10(13,14)7-12-8-
    5-6-8/h8-9,12-14H,2-7,11H
    2,1H3/t9-/m0/s1;
    AYBDGNNJGBFOBQ-VIFPVBQESA-N    		 CCCCC(C(CNC1CC1)(O)O)N; CCCC[CH](N)C(O)(
    O)CNC1CC1; CCCC[C@H](N)C(O)(O)CNC1CC1; O
    C(O)(C(N)CCCC)CNC1CC1; CCCC[C@@H](C(CNC1
    CC1)(O)O)N    		 (3S)-3-AMINO-1-(CYCLOPROPYLAMINO)HEPTANE-2,2-DIOL
    27990
    M1D
    ZINC000003394292    		 1 C11 H14 N4 O4 InChI=1S/C11H14N4O4/c1-13
    -9-8(10(18)14(2)11(13)19)
    15(6-12-9)5-3-4-7(16)17/h
    6H,3-5H2,1-2H3,(H,16,17);
    KCQMWMWEALWVLJ-UHFFFAOYSA-N    		 O=C1N(C(=O)c2c(N1C)ncn2CCCC(O)=O)C; CN1c
    2c(n(cn2)CCCC(=O)O)C(=O)N(C1=O)C; CN1C(=
    O)N(C)c2ncn(CCCC(O)=O)c2C1=O    		 4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butanoic acid
    27991
    M1E
    ZINC000037375056    		 2 C7 H7 N3 S InChI=1S/C7H7N3S/c1-8-7-6
    -5(2-3-11-6)9-4-10-7/h2-4
    H,1H3,(H,8,9,10);
    AZPMALJVBUIZFS-UHFFFAOYSA-N    		 CNc1ncnc2ccsc12; CNc1c2c(ccs2)ncn1 ~{N}-methylthieno[3,2-d]pyrimidin-4-amine
    27992
    M1F    		 0 C12 H23 O14 P InChI=1S/C12H23O14P/c13-1
    -3-5(15)6(16)8(18)11(23-3
    )25-10-4(2-14)24-12(9(19)
    7(10)17)26-27(20,21)22/h3
    -19H,1-2H2,(H2,20,21,22)/
    t3-,4-,5-,6+,7-,8-,9-,10-
    ,11-,12-/m1/s1;
    VRKQBSISJQUWFI-QUYVBRFLSA-N    		 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[
    CH]2CO)O[P](O)(O)=O)[CH](O)[CH](O)[CH]1O
    ; C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OP(=O)(
    O)O)CO)O)O)O)O; C([C@@H]1[C@H]([C@@H]([C
    @H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H
    ]([C@H]2O)O)OP(=O)(O)O)CO)O)O)O)O; OC[C@
    H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](
    O[C@@H]2CO)O[P](O)(O)=O)[C@H](O)[C@@H](O
    )[C@@H]1O; O=P(O)(OC2OC(C(OC1OC(CO)C(O)C
    (O)C1O)C(O)C2O)CO)O    		 alpha-maltose 1-phosphate
    27993
    M1G
    ZINC000058650309    		 0 C13 H14 N5 O7 P InChI=1S/C13H14N5O7P/c19-
    7-4-9(25-8(7)5-24-26(21,2
    2)23)18-6-15-10-11(18)16-
    13-14-2-1-3-17(13)12(10)2
    0/h1-3,6-9,19H,4-5H2,(H2,
    21,22,23)/t7-,8+,9+/m0/s1;
    VHESJINRMVWRRK-DJLDLDEBSA-N    		 O=C2c3ncn(c3N=C1N=CC=CN12)C4OC(C(O)C4)CO
    P(=O)(O)O; c1nc2c(n1[C@H]3C[C@@H]([C@H](
    O3)COP(=O)(O)O)O)N=C4N=CC=CN4C2=O; O[C@H
    ]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(
    =O)N4C=CC=NC4=Nc23; O[CH]1C[CH](O[CH]1CO
    [P](O)(O)=O)n2cnc3C(=O)N4C=CC=NC4=Nc23;
    c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C4N=C
    C=CN4C2=O    		 3-(2-DEOXY-BETA-D-RIBOFURANOSYL)-PYRIDO[5,6-A]-PURINE-10-ONE-5'-MONOPHOSPHATE
    27994
    M1H
    ZINC000221030809    		 1 C10 H14 N2 InChI=1S/C10H14N2/c1-11-9
    -6-7-12-10-5-3-2-4-8(9)10
    /h6-7H,2-5H2,1H3,(H,11,12
    );
    KZFXOHUERSGRGX-UHFFFAOYSA-N    		 CNc1ccnc2c1CCCC2; CNc1ccnc2CCCCc12 ~{N}-methyl-5,6,7,8-tetrahydroquinolin-4-amine
    27995
    M1I
    CHEMBL5209881    		 1 C23 H31 N3 O2 InChI=1S/C23H31N3O2/c1-16
    -17(2)22(27)25(4)15-19(16
    )18-6-7-20(21(14-18)28-5)
    23(8-9-23)26-12-10-24(3)1
    1-13-26/h6-7,14-15H,8-13H
    2,1-5H3;
    ASRLBLHATMXGPC-UHFFFAOYSA-N    		 CC1=C(C(=O)N(C=C1c2ccc(c(c2)OC)C3(CC3)N4
    CCN(CC4)C)C)C; COc1cc(ccc1C2(CC2)N3CCN(C
    )CC3)C4=CN(C)C(=O)C(=C4C)C    		 5-[3-methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethyl-pyridin-2-one
    27996
    M1J
    CHEMBL4453693    		 1 C18 H23 F2 N7 O2 InChI=1S/C18H23F2N7O2/c1-
    11-10-29-7-4-27(11)18-24-
    16(13-9-22-14(21)8-12(13)
    15(19)20)23-17(25-18)26-2
    -5-28-6-3-26/h8-9,11,15H,
    2-7,10H2,1H3,(H2,21,22)/t
    11-/m0/s1;
    SYKBZXMKAPICSO-NSHDSACASA-N    		 C[C@H]1COCCN1c2nc(nc(n2)c3cnc(N)cc3C(F)F
    )N4CCOCC4; C[C@H]1COCCN1c2nc(nc(n2)N3CCO
    CC3)c4cnc(cc4C(F)F)N; c1(c(cc(N)nc1)C(F)
    F)c3nc(nc(N2CCOCC2C)n3)N4CCOCC4; CC1COCC
    N1c2nc(nc(n2)N3CCOCC3)c4cnc(cc4C(F)F)N;
    C[CH]1COCCN1c2nc(nc(n2)c3cnc(N)cc3C(F)F)
    N4CCOCC4    		 4-(difluoromethyl)-5-{4-[(3S)-3-methylmorpholin-4-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}pyridin-2-amine
    27997
    M1K    		 4 C60 H102 O29 InChI=1S/C60H102O29/c1-23
    (9-13-35(57(4,5)79)88-55-
    50(89-54-49(78)43(72)38(6
    7)29(20-63)84-54)45(74)40
    (69)31(86-55)22-81-52-47(
    76)42(71)37(66)28(19-62)8
    3-52)24-15-16-58(6)32-12-
    10-25-26(60(32,8)33(64)17
    -59(24,58)7)11-14-34(56(2
    5,2)3)87-53-48(77)44(73)3
    9(68)30(85-53)21-80-51-46
    (75)41(70)36(65)27(18-61)
    82-51/h10,23-24,26-55,61-
    79H,9,11-22H2,1-8H3/t23-,
    24+,26+,27-,28-,29-,30+,3
    1+,32-,33+,34-,35+,36+,37
    +,38+,39+,40+,41-,42-,43-
    ,44-,45-,46+,47+,48+,49+,
    50+,51+,52+,53-,54-,55-,5
    8-,59+,60-/m0/s1;
    GHBNZZJYBXQAHG-SZMKRNPYSA-N    		 C[C@@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([
    C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H
    ]([C@@H]([C@@H](O2)CO)O)O)O)O)O)O[C@H]3[
    C@@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O)[C
    @H]4CC[C@@]5([C@@]4(C[C@H]([C@@]6([C@H]5
    CC=C7[C@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@H]
    ([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C
    @H]([C@@H]([C@@H](O9)CO)O)O)O)O)O)O)C)O)
    C)C; C[CH](CC[CH](O[CH]1O[CH](CO[CH]2O[C
    H](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O
    )[CH]1O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3
    O)C(C)(C)O)[CH]4CC[C]5(C)[CH]6CC=C7[CH](
    CC[CH](O[CH]8O[CH](CO[CH]9O[CH](CO)[CH](
    O)[CH](O)[CH]9O)[CH](O)[CH](O)[CH]8O)C7(
    C)C)[C]6(C)[CH](O)C[C]45C; C[C@@H](CC[C@
    @H](O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[
    C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O
    )[C@H]1O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H]
    (O)[C@H]3O)C(C)(C)O)[C@H]4CC[C@@]5(C)[C@
    @H]6CC=C7[C@@H](CC[C@H](O[C@@H]8O[C@H](C
    O[C@@H]9O[C@@H](CO)[C@@H](O)[C@H](O)[C@H
    ]9O)[C@@H](O)[C@H](O)[C@H]8O)C7(C)C)[C@]
    6(C)[C@H](O)C[C@]45C; CC(CCC(C(C)(C)O)OC
    1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)
    OC3C(C(C(C(O3)CO)O)O)O)C4CCC5(C4(CC(C6(C
    5CC=C7C6CCC(C7(C)C)OC8C(C(C(C(O8)COC9C(C
    (C(C(O9)CO)O)O)O)O)O)O)C)O)C)C    		 (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2S,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-6-oxidanyl-heptan-2-yl]-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol
    27998
    M1L
    ZINC000103549152    		 1 C24 H30 N4 O7 S InChI=1S/C24H30N4O7S/c1-2
    7(2)36(33,34)15-6-4-14(5-
    7-15)17-12-18-21(19-13-28
    (3)10-8-16(17)19)25-23(30
    )22(18)26-35-20(9-11-29)2
    4(31)32/h4-7,12,20,29,33-
    34H,8-11,13H2,1-3H3,(H,31
    ,32)(H,25,26,30)/t20-/m0/
    s1;
    PHWIDOUZQOKACD-FQEVSTJZSA-N    		 CN1CCc2c(cc\3c(c2C1)NC(=O)/C3=N/O[C@@H](
    CCO)C(=O)O)c4ccc(cc4)S(N(C)C)(O)O; CN1CC
    c2c(C1)c3NC(=O)C(=NO[CH](CCO)C(O)=O)c3cc
    2c4ccc(cc4)[S](O)(O)N(C)C; CN1CCc2c(cc3c
    (c2C1)NC(=O)C3=NOC(CCO)C(=O)O)c4ccc(cc4)
    S(N(C)C)(O)O; O=C(O)C(O\N=C2/c1cc(c3c(c1
    NC2=O)CN(CC3)C)c4ccc(cc4)S(O)(O)N(C)C)CC
    O; CN1CCc2c(C1)c3NC(=O)C(=N/O[C@@H](CCO)
    C(O)=O)/c3cc2c4ccc(cc4)[S](O)(O)N(C)C    		 2-({[(3E)-5-{4-[(DIMETHYLAMINO)(DIHYDROXY)-LAMBDA~4~-SULFANYL]PHENYL}-8-METHYL-2-OXO-6,7,8,9-TETRAHYDRO-1H-PYRROLO[3,2-H]ISOQUINOLIN-3(2H)-YLIDENE]AMINO}OXY)-4-HYDROXYBUTANOIC ACID;
    SPD 502;
    NS 1209
    27999
    M1M
    ZINC000006259682    		 2 C3 H8 O4 S4 InChI=1S/C3H8O4S4/c1-10(4
    ,5)8-3-9-11(2,6)7/h3H2,1-
    2H3;
    SFSDVHMSSISWGL-UHFFFAOYSA-N    		 S(S(=O)(=O)C)CSS(=O)(=O)C; CS(=O)(=O)SCS
    S(=O)(=O)C; C[S](=O)(=O)SCS[S](C)(=O)=O    		 1,1-Methanediyl Bismethanethiosulfonate;
    S,S'-methylene dimethanesulfonothioate
    28000
    M1N
    CHEMBL1234151
    DB04732
    ZINC000169748489    		 14 C23 H32 B N3 O5 InChI=1S/C23H32BN3O5/c1-1
    6(2)14-21(24(30)31)26-22(
    28)20(25-23(29)27-10-12-3
    2-13-11-27)15-18-8-5-7-17
    -6-3-4-9-19(17)18/h3-9,16
    ,20-21,30-31H,10-15H2,1-2
    H3,(H,25,29)(H,26,28)/t20
    -,21+/m1/s1;
    MQMHIOPMTAJOHV-RTWAWAEBSA-N    		 CC(C)C[CH](NC(=O)[CH](Cc1cccc2ccccc12)NC
    (=O)N3CCOCC3)B(O)O; B(C(CC(C)C)NC(=O)C(C
    c1cccc2c1cccc2)NC(=O)N3CCOCC3)(O)O; B([C
    @H](CC(C)C)NC(=O)[C@@H](Cc1cccc2c1cccc2)
    NC(=O)N3CCOCC3)(O)O; CC(C)C[C@H](NC(=O)[
    C@@H](Cc1cccc2ccccc12)NC(=O)N3CCOCC3)B(O
    )O; O=C(NC(C(=O)NC(B(O)O)CC(C)C)Cc2c1ccc
    cc1ccc2)N3CCOCC3    		 (1R)-3-METHYL-1-{[N-(MORPHOLIN-4-YLCARBONYL)-3-(1-NAPHTHYL)-D-ALANYL]AMINO}BUTYLBORONIC ACID;
    N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEUCINE BORONIC 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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