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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
    7801
    6CS
    CHEMBL1230488
    ZINC000004521578    		 5 C6 H10 N2 O3 InChI=1S/C6H10N2O3/c1-3-7
    -2-4(9)5(8-3)6(10)11/h4-5
    ,9H,2H2,1H3,(H,7,8)(H,10,
    11)/t4-,5-/m0/s1;
    KIIBBJKLKFTNQO-WHFBIAKZSA-N    		 O=C(O)C1N=C(NCC1O)C; CC1=NC(C(CN1)O)C(=O
    )O; CC1=N[C@@H]([C@H](CN1)O)C(=O)O; CC1=
    N[CH]([CH](O)CN1)C(O)=O; CC1=N[C@@H]([C@
    @H](O)CN1)C(O)=O    		 (4S,5S)-5-HYDROXY-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID
    7802
    6CT    		 0 C12 H19 N2 O7 P InChI=1/C12H19N2O7P/c1-6-
    4-14(12(17)13-11(6)16)9-3
    -10(15)8(7(9)2)5-21-22(18
    ,19)20/h4,7-10,15H,3,5H2,
    1-2H3,(H,13,16,17)(H2,18,
    19,20)/t7-,8-,9-,10-/m0/s
    1/f/h13,18-19H;
    LAMPGVURVUFMOO-PPXLWESWDY    		 O=P(O)(O)OCC2C(C(N1C=C(C(=O)NC1=O)C)CC2O
    )C; C[CH]1[CH](CO[P](O)(O)=O)[CH](O)C[CH
    ]1N2C=C(C)C(=O)NC2=O; CC1C(CC(C1COP(=O)(
    O)O)O)N2C=C(C(=O)NC2=O)C; C[C@@H]1[C@H](
    C[C@@H]([C@H]1COP(=O)(O)O)O)N2C=C(C(=O)N
    C2=O)C; C[C@H]1[C@H](CO[P](O)(O)=O)[C@@H
    ](O)C[C@@H]1N2C=C(C)C(=O)NC2=O    		 PHOSPHORIC ACID MONO-[5-HYDROXYMETHYL-2-METHYL-3-THYMINYL-CYCLOPENTYLMETHYL]ESTER GROUP
    7803
    6CU
    ZINC000584904679    		 6 C21 H26 N2 InChI=1S/C21H26N2/c1-6-21
    (4)12-11-14-17(19(21)22-5
    )16-13-9-7-8-10-15(13)23-
    18(16)20(14,2)3/h7-10,14,
    17,19,23H,6,11-12H2,1-4H3
    /t14-,17-,19+,21+/m0/s1;
    BWQHHWNHLMXCLS-QBGRRASTSA-N    		 CC[C]1(C)CC[CH]2[CH]([CH]1[N+]#[C-])c3c(
    [nH]c4ccccc34)C2(C)C; CC[C@@]1(CC[C@H]2[
    C@H]([C@H]1[N+]#[C-])c3c4ccccc4[nH]c3C2(
    C)C)C; CCC4(CCC1C(c3c(C1(C)C)nc2c3cccc2)
    C4[N+]#[C-])C; CCC1(CCC2C(C1[N+]#[C-])c3
    c4ccccc4[nH]c3C2(C)C)C; CC[C@]1(C)CC[C@H
    ]2[C@H]([C@H]1[N+]#[C-])c3c([nH]c4ccccc3
    4)C2(C)C    		 (6aS,9R,10R,10aS)-9-ethyl-10-isocyano-6,6,9-trimethyl-5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole;
    12-epi-fischerindole U
    7804
    6CV
    CHEMBL3809682
    ZINC000003679860    		 1 C9 H10 Br N O2 InChI=1S/C9H10BrNO2/c10-7
    -3-1-2-6(4-7)5-8(11)9(12)
    13/h1-4,8H,5,11H2,(H,12,1
    3)/t8-/m0/s1;
    GDMOHOYNMWWBAU-QMMMGPOBSA-N    		 c1cc(cc(c1)Br)CC(C(=O)O)N; N[CH](Cc1cccc
    (Br)c1)C(O)=O; c1cc(cc(c1)Br)C[C@@H](C(=
    O)O)N; N[C@@H](Cc1cccc(Br)c1)C(O)=O; Brc
    1cccc(CC(N)C(O)=O)c1    		 3-bromo-L-phenylalanine
    7805
    6CW
    ZINC000002020167    		 4 C11 H11 Cl N2 O2 InChI=1S/C11H11ClN2O2/c12
    -7-1-2-8-6(3-9(13)11(15)1
    6)5-14-10(8)4-7/h1-2,4-5,
    9,14H,3,13H2,(H,15,16)/t9
    -/m0/s1;
    FICLVQOYKYBXFN-VIFPVBQESA-N    		 O=C(O)C(N)Cc2c1ccc(Cl)cc1nc2; c1cc2c(cc1
    Cl)[nH]cc2CC(C(=O)O)N; N[C@@H](Cc1c[nH]c
    2cc(Cl)ccc12)C(O)=O; c1cc2c(cc1Cl)[nH]cc
    2C[C@@H](C(=O)O)N; N[CH](Cc1c[nH]c2cc(Cl
    )ccc12)C(O)=O    		 6-CHLORO-L-TRYPTOPHAN
    7806
    6CX    		 4 C18 H25 N9 O5 InChI=1S/C18H25N9O5/c19-1
    0(18(30)31)1-2-26(4-9-3-2
    1-6-22-9)5-11-13(28)14(29
    )17(32-11)27-8-25-12-15(2
    0)23-7-24-16(12)27/h3,6-8
    ,10-11,13-14,17,28-29H,1-
    2,4-5,19H2,(H,21,22)(H,30
    ,31)(H2,20,23,24)/t10-,11
    +,13+,14+,17+/m0/s1;
    PWEFHAQFFKNLPL-YRGUDCOPSA-N    		 c1c(nc[nH]1)CN(CC[C@@H](C(=O)O)N)C[C@@H]
    2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)
    O; c2nc1n(cnc1c(n2)N)C4C(C(C(CN(Cc3cncn3
    )CCC(C(O)=O)N)O4)O)O; N[CH](CCN(C[CH]1O[
    CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)Cc4c[
    nH]cn4)C(O)=O; N[C@@H](CCN(C[C@H]1O[C@H]
    ([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)Cc4c[
    nH]cn4)C(O)=O; c1c(nc[nH]1)CN(CCC(C(=O)O
    )N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O    		 5'-{[(3S)-3-amino-3-carboxypropyl][(1H-imidazol-4-yl)methyl]amino}-5'-deoxyadenosine
    7807
    6CY
    CHEMBL3977066
    ZINC000149750490    		 2 C28 H24 N6 O3 InChI=1S/C28H24N6O3/c1-18
    (35)33-8-10-34(11-9-33)28
    (36)21-5-3-4-20(12-21)26-
    24-14-19(6-7-25(24)31-17-
    32-26)23-13-22(15-29)27(3
    7-2)30-16-23/h3-7,12-14,1
    6-17H,8-11H2,1-2H3;
    QYTXJLQBSYAMGR-UHFFFAOYSA-N    		 C5N(C(=O)C)CCN(C(=O)c1cc(ccc1)c2ncnc4c2c
    c(c3cc(c(OC)nc3)C#N)cc4)C5; CC(=O)N1CCN(
    CC1)C(=O)c2cccc(c2)c3c4cc(ccc4ncn3)c5cc(
    c(nc5)OC)C#N; COc1ncc(cc1C#N)c2ccc3ncnc(
    c4cccc(c4)C(=O)N5CCN(CC5)C(C)=O)c3c2    		 5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile
    7808
    6CZ    		 1 C19 H27 N7 O8 InChI=1S/C19H27N7O8/c1-2-
    33-19(32)10(27)5-25(4-3-9
    (20)18(30)31)6-11-13(28)1
    4(29)17(34-11)26-8-24-12-
    15(21)22-7-23-16(12)26/h7
    -9,11,13-14,17,28-29H,2-6
    ,20H2,1H3,(H,30,31)(H2,21
    ,22,23)/t9-,11+,13+,14+,1
    7+/m0/s1;
    IYHWPVZKSOPQIK-JHTGIODLSA-N    		 CCOC(=O)C(=O)CN(CC[C@@H](C(=O)O)N)C[C@@H
    ]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O
    )O; CCOC(=O)C(=O)CN(CC[CH](N)C(O)=O)C[CH
    ]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23;
    CCOC(=O)C(=O)CN(CC[C@H](N)C(O)=O)C[C@H]1
    O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
    ; n3c(c1c(n(cn1)C2OC(CN(CCC(C(=O)O)N)CC(
    C(=O)OCC)=O)C(C2O)O)nc3)N; CCOC(=O)C(=O)
    CN(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc
    3N)O)O    		 5'-{[(3S)-3-amino-3-carboxypropyl](3-ethoxy-2,3-dioxopropyl)amino}-5'-deoxyadenosine
    7809
    6D0    		 2 C17 H24 Br N7 O6 InChI=1S/C17H24BrN7O6/c18
    -3-8(26)4-24(2-1-9(19)17(
    29)30)5-10-12(27)13(28)16
    (31-10)25-7-23-11-14(20)2
    1-6-22-15(11)25/h6-7,9-10
    ,12-13,16,27-28H,1-5,19H2
    ,(H,29,30)(H2,20,21,22)/t
    9-,10+,12+,13+,16+/m0/s1;
    DHRFKRQEQCVPMB-UOYPZJKHSA-N    		 N[C@@H](CCN(C[C@H]1O[C@H]([C@H](O)[C@@H]
    1O)n2cnc3c(N)ncnc23)CC(=O)CBr)C(O)=O; c1
    nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O)O
    )N)CC(=O)CBr)O)O)N; c1nc(c2c(n1)n(cn2)[C
    @H]3[C@@H]([C@@H]([C@H](O3)CN(CC[C@@H](C
    (=O)O)N)CC(=O)CBr)O)O)N; O=C(O)C(CCN(CC(
    CBr)=O)CC3OC(n1cnc2c(N)ncnc12)C(C3O)O)N;
    N[CH](CCN(C[CH]1O[CH]([CH](O)[CH]1O)n2c
    nc3c(N)ncnc23)CC(=O)CBr)C(O)=O    		 5'-{[(3S)-3-amino-3-carboxypropyl](3-bromo-2-oxopropyl)amino}-5'-deoxyadenosine
    7810
    6D1    		 3 C16 H24 Cl N7 O5 InChI=1S/C16H24ClN7O5/c17
    -2-4-23(3-1-8(18)16(27)28
    )5-9-11(25)12(26)15(29-9)
    24-7-22-10-13(19)20-6-21-
    14(10)24/h6-9,11-12,15,25
    -26H,1-5,18H2,(H,27,28)(H
    2,19,20,21)/t8-,9+,11+,12
    +,15+/m0/s1;
    HTQOMKNFDALONB-OPYVMVOTSA-N    		 N[CH](CCN(CCCl)C[CH]1O[CH]([CH](O)[CH]1O
    )n2cnc3c(N)ncnc23)C(O)=O; c1nc(c2c(n1)n(
    cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CC[C
    @@H](C(=O)O)N)CCCl)O)O)N; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)CN(CCC(C(=O)O)N)CCCl)O)O)
    N; NC(C(=O)O)CCN(CCCl)CC1OC(C(O)C1O)n2cn
    c3c2ncnc3N; N[C@@H](CCN(CCCl)C[C@H]1O[C@
    H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O
    )=O    		 5'-{[(3S)-3-amino-3-carboxypropyl](2-chloroethyl)amino}-5'-deoxyadenosine
    7811
    6D2
    CHEMBL1199364
    ZINC000049113375    		 4 C18 H30 N10 O5 InChI=1S/C18H30N10O5/c19-
    9(17(31)32)2-5-27(4-1-3-2
    3-18(21)22)6-10-12(29)13(
    30)16(33-10)28-8-26-11-14
    (20)24-7-25-15(11)28/h7-1
    0,12-13,16,29-30H,1-6,19H
    2,(H,31,32)(H2,20,24,25)(
    H4,21,22,23)/t9-,10+,12+,
    13+,16+/m0/s1;
    XBMZCXWGTKEJNB-UOYPZJKHSA-N    		 C(CN(CCC(C(O)=O)N)CC1C(O)C(O)C(O1)n3c2c(
    c(ncn2)N)nc3)CNC(=N)\N; [H]/N=C(/N)\NCCC
    N(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H](
    [C@@H](O1)n2cnc3c2ncnc3N)O)O; N[C@@H](CC
    N(CCCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H
    ]1O)n2cnc3c(N)ncnc23)C(O)=O; c1nc(c2c(n1
    )n(cn2)C3C(C(C(O3)CN(CCCNC(=N)N)CCC(C(=O
    )O)N)O)O)N; N[CH](CCN(CCCNC(N)=N)C[CH]1O
    [CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)
    =O    		 5'-{[(3S)-3-amino-3-carboxypropyl](3-carbamimidamidopropyl)amino}-5'-deoxyadenosine
    7812
    6D3    		 4 C22 H33 N11 O7 InChI=1S/C22H33N11O7/c23-
    12(21(36)37)2-5-31(3-1-4-
    32-7-11(29-30-32)6-13(24)
    22(38)39)8-14-16(34)17(35
    )20(40-14)33-10-28-15-18(
    25)26-9-27-19(15)33/h7,9-
    10,12-14,16-17,20,34-35H,
    1-6,8,23-24H2,(H,36,37)(H
    ,38,39)(H2,25,26,27)/t12-
    ,13-,14+,16+,17+,20+/m0/s
    1;
    ADSMXCDKXYTNGH-WPWKUSFZSA-N    		 c1c(nnn1CCCN(CC[C@@H](C(=O)O)N)C[C@@H]2[
    C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)
    C[C@@H](C(=O)O)N; c1c(nnn1CCCN(CCC(C(=O)
    O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CC(C(
    =O)O)N; O=C(O)C(N)CCN(CC1OC(C(O)C1O)n2cn
    c3c2ncnc3N)CCCn4nnc(c4)CC(C(O)=O)N; N[C@
    @H](CCN(CCCn1cc(C[C@H](N)C(O)=O)nn1)C[C@
    H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncn
    c34)C(O)=O; N[CH](CCN(CCCn1cc(C[CH](N)C(
    O)=O)nn1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc
    4c(N)ncnc34)C(O)=O
    7813
    6D4    		 3 C16 H28 N10 O5 InChI=1S/C16H28N10O5/c17-
    8(16(29)30)1-3-25(4-2-23-
    24-19)5-9-11(27)12(28)15(
    31-9)26-7-22-10-13(18)20-
    6-21-14(10)26/h6-9,11-12,
    15,23-24,27-28H,1-5,17,19
    H2,(H,29,30)(H2,18,20,21)
    /t8-,9+,11+,12+,15+/m0/s1;
    VMVULOLZRIEVIA-OPYVMVOTSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O
    )O)N)CCNNN)O)O)N; NNNCCN(CC[CH](N)C(O)=O
    )C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncn
    c23; NNNCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@
    H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; c1
    nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H
    ](O3)CN(CC[C@@H](C(=O)O)N)CCNNN)O)O)N; C
    (CN(CCC(C(O)=O)N)CC3C(C(C(n2c1ncnc(c1nc2
    )N)O3)O)O)NNN    		 5'-{[(3S)-3-amino-3-carboxypropyl][2-(triazan-1-yl)ethyl]amino}-5'-deoxyadenosine
    7814
    6D5    		 4 C17 H26 N10 O5 InChI=1S/C17H26N10O5/c18-
    9(17(30)31)2-5-26(4-1-3-2
    4-25-20)6-10-12(28)13(29)
    16(32-10)27-8-23-11-14(19
    )21-7-22-15(11)27/h7-10,1
    2-13,16,28-29H,1-6,18H2,(
    H,30,31)(H2,19,21,22)/t9-
    ,10+,12+,13+,16+/m0/s1;
    HOYYGMYIDDINNM-UOYPZJKHSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCN=[N+
    ]=[N-])CCC(C(=O)O)N)O)O)N; c1nc(c2c(n1)n
    (cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CCC
    N=[N+]=[N-])CC[C@@H](C(=O)O)N)O)O)N; N[C
    H](CCN(CCCN=[N+]=[N-])C[CH]1O[CH]([CH](O
    )[CH]1O)n2cnc3c(N)ncnc23)C(O)=O; N[C@@H]
    (CCN(CCCN=[N+]=[N-])C[C@H]1O[C@H]([C@H](
    O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O    		 (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azidopropyl)amino]-2-azanyl-butanoic acid
    7815
    6D6
    CHEMBL3414628
    ZINC000199753701    		 8 C17 H28 N8 O5 InChI=1S/C17H28N8O5/c18-3
    -1-4-24(5-2-9(19)17(28)29
    )6-10-12(26)13(27)16(30-1
    0)25-8-23-11-14(20)21-7-2
    2-15(11)25/h7-10,12-13,16
    ,26-27H,1-6,18-19H2,(H,28
    ,29)(H2,20,21,22)/t9-,10+
    ,12+,13+,16+/m0/s1;
    NHAKJKNYYCYZBR-UOYPZJKHSA-N    		 C(CCN(CCC(C(O)=O)N)CC1C(O)C(C(O1)n2cnc3c
    2ncnc3N)O)N; NCCCN(CC[C@H](N)C(O)=O)C[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn
    c23; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC
    N)CCC(C(=O)O)N)O)O)N; NCCCN(CC[CH](N)C(O
    )=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)
    ncnc23; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@@H]([C@H](O3)CN(CCCN)CC[C@@H](C(=O)O)N
    )O)O)N    		 5'-{[(3S)-3-amino-3-carboxypropyl](3-aminopropyl)amino}-5'-deoxyadenosine
    7816
    6D7
    CHEMBL1921985
    ZINC000000003322    		 2 C18 H17 N3 O2 InChI=1S/C18H17N3O2/c1-19
    -17(22)14-3-2-13-9-15(5-4
    -12(13)8-14)18(23)6-7-21-
    11-20-10-16(18)21/h2-5,8-
    11,23H,6-7H2,1H3,(H,19,22
    )/t18-/m1/s1;
    OZPFIJIOIVJZMN-GOSISDBHSA-N    		 CNC(=O)c1ccc2cc(ccc2c1)[C@@]3(CCn4c3cnc4
    )O; CNC(=O)c1ccc2cc(ccc2c1)[C]3(O)CCn4cn
    cc34; CNC(=O)c1ccc2cc(ccc2c1)[C@]3(O)CCn
    4cncc34; CNC(=O)c1ccc2cc(ccc2c1)C3(CCn4c
    3cnc4)O; C3(c1cc2c(cc1)cc(C(NC)=O)cc2)(C
    Cn4cncc34)O    		 (R)-orteronel;
    6-[(7R)-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide
    7817
    6D8
    CHEMBL3264610
    DB12275
    ZINC000139920592    		 4 C18 H17 F4 N3 O3 InChI=1S/C18H17F4N3O3/c1-
    9(2)18(26,15-8-23-25-24-1
    5)12-4-3-10-6-13(27-16(19
    )20)14(28-17(21)22)7-11(1
    0)5-12/h3-9,16-17,26H,1-2
    H3,(H,23,24,25)/t18-/m0/s
    1;
    ZBRAJOQFSNYJMF-SFHVURJKSA-N    		 CC(C)[C](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2
    c1)c3c[nH]nn3; CC(C)[C@](c1ccc2cc(c(cc2c
    1)OC(F)F)OC(F)F)(c3c[nH]nn3)O; CC(C)[C@]
    (O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c3c[n
    H]nn3; c2c(c(cc3cc(C(c1cnnn1)(C(C)C)O)cc
    c23)OC(F)F)OC(F)F; CC(C)C(c1ccc2cc(c(cc2
    c1)OC(F)F)OC(F)F)(c3c[nH]nn3)O    		 VT-464;
    (1S)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-1,2,3-triazol-4-yl)propan-1-ol
    7818
    6DA
    CHEMBL3899461
    ZINC000584904901    		 2 C28 H25 N7 O S InChI=1S/C28H25N7OS/c1-2-
    4-19(5-3-1)23-15-21-24(16
    -30-23)31-17-25-27(21)35(
    18-32-25)20-6-7-22-26(14-
    20)37-28(33-22)29-8-9-34-
    10-12-36-13-11-34/h1-7,14
    -18H,8-13H2,(H,29,33);
    WJOPLUBIUOVUKG-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc3c(cn2)ncc4c3n(cn4)c5ccc6c
    (c5)sc(n6)NCCN7CCOCC7; C(CN1CCOCC1)Nc2sc
    3cc(ccc3n2)n4cnc5cnc6cnc(cc6c45)c7ccccc7
    ; C(CNc6nc5c(cc(n4cnc3cnc2c(cc(c1ccccc1)
    nc2)c34)cc5)s6)N7CCOCC7    		 N-[2-(morpholin-4-yl)ethyl]-6-(8-phenyl-1H-imidazo[4,5-c][1,7]naphthyridin-1-yl)-1,3-benzothiazol-2-amine
    7819
    6DB
    ZINC000001529867    		 11 C9 H18 N4 O4 InChI=1S/C9H18N4O4/c1-5(7
    (14)15)13-6(8(16)17)3-2-4
    -12-9(10)11/h5-6,13H,2-4H
    2,1H3,(H,14,15)(H,16,17)(
    H4,10,11,12)/t5-,6+/m1/s1;
    IMXSCCDUAFEIOE-RITPCOANSA-N    		 CC(C(=O)O)NC(CCCNC(=N)N)C(=O)O; O=C(O)C(
    NC(C(O)=O)CCCN\C(=N)N)C; [H]/N=C(/N)\NCC
    C[C@@H](C(=O)O)N[C@H](C)C(=O)O; C[C@@H](
    N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O; C[CH](
    N[CH](CCCNC(N)=N)C(O)=O)C(O)=O    		 octopine
    7820
    6DC
    CHEMBL3236464
    ZINC000143518406    		 2 C19 H19 N5 O3 S InChI=1S/C19H19N5O3S/c1-3
    -9-28(26,27)23-18-6-4-5-1
    7(15(18)11-20)22-13-7-8-1
    6-14(10-13)19(25)24(2)12-
    21-16/h4-8,10,12,22-23H,3
    ,9H2,1-2H3;
    VBLJFIYCXZTIPN-UHFFFAOYSA-N    		 CCCS(=O)(=O)Nc1cccc(c1C#N)Nc2ccc3c(c2)C(
    N(C=N3)C)=O; CCC[S](=O)(=O)Nc1cccc(Nc2cc
    c3N=CN(C)C(=O)c3c2)c1C#N; CCCS(=O)(=O)Nc
    1cccc(c1C#N)Nc2ccc3c(c2)C(=O)N(C=N3)C    		 N-{2-cyano-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide
    7821
    6DD
    CHEMBL532231    		 2 C22 H21 N5 O7 InChI=1S/C22H21N5O7/c23-2
    2-25-16-6-1-12(9-15(16)20
    (32)26-22)10-27(11-28)14-
    4-2-13(3-5-14)19(31)24-17
    (21(33)34)7-8-18(29)30/h1
    -6,9,11,17H,7-8,10H2,(H,2
    4,31)(H,29,30)(H,33,34)(H
    3,23,25,26,32)/t17-/m0/s1;
    QHUBQNFYSLRYQG-KRWDZBQOSA-N    		 Nc1nc(O)c2cc(CN(C=O)c3ccc(cc3)C(=O)N[C@@
    H](CCC(O)=O)C(O)=O)ccc2n1; Nc1nc(O)c2cc(
    CN(C=O)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O
    )=O)ccc2n1; c1cc(ccc1C(=O)NC(CCC(=O)O)C(
    =O)O)N(Cc2ccc3c(c2)c(nc(n3)N)O)C=O; c1cc
    (ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(Cc2c
    cc3c(c2)c(nc(n3)N)O)C=O; O=C(O)C(NC(=O)c
    1ccc(cc1)N(C=O)Cc3cc2c(nc(nc2O)N)cc3)CCC
    (=O)O    		 N-(4-{[(2-amino-4-hydroxyquinazolin-6-yl)methyl](formyl)amino}benzoyl)-L-glutamic acid
    7822
    6DE
    CHEMBL519827
    DB03807
    ZINC000012503927    		 2 C14 H15 Cl N2 O2 InChI=1S/C14H15ClN2O2/c1-
    4-19-14(18)13-9(2)16-17(1
    0(13)3)12-8-6-5-7-11(12)1
    5/h5-8H,4H2,1-3H3;
    XQCKNCFQOJFQFK-UHFFFAOYSA-N    		 Clc1ccccc1n2nc(c(c2C)C(=O)OCC)C; CCOC(=O
    )c1c(C)nn(c1C)c2ccccc2Cl; CCOC(=O)c1c(nn
    (c1C)c2ccccc2Cl)C    		 1-(2-CHLOROPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
    7823
    6DF
    ZINC000584904979    		 4 C16 H19 N2 O5 P InChI=1S/C16H19N2O5P/c1-1
    1(13-6-4-3-5-7-13)18-9-15
    -14(10-23-24(20,21)22)8-1
    7-12(2)16(15)19/h3-9,11,1
    9H,10H2,1-2H3,(H2,20,21,2
    2)/b18-9+/t11-/m1/s1;
    ZBWJIKYNMPWLJE-PBFYJAPKSA-N    		 C[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)c2c
    cccc2; Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)c
    2ccccc2)O; C[C@@H](N=Cc1c(O)c(C)ncc1CO[P
    ](O)(O)=O)c2ccccc2; Cc1c(c(c(cn1)COP(=O)
    (O)O)/C=N/[C@H](C)c2ccccc2)O    		 [6-methyl-5-oxidanyl-4-[(~{E})-[(1~{R})-1-phenylethyl]iminomethyl]pyridin-3-yl]methyl dihydrogen phosphate
    7824
    6DG
    CHEMBL3806216
    ZINC000146679122    		 2 C19 H19 F2 N5 O InChI=1S/C19H19F2N5O/c20-
    11-2-3-15(21)13(6-11)18-1
    6(22)7-12(10-27-18)25-8-1
    4-17(9-25)24-26-5-1-4-23-
    19(14)26/h1-6,12,16,18H,7
    -10,22H2/t12-,16+,18-/m1/
    s1;
    CEOQJSZJQDMDFU-PZPSRYQVSA-N    		 c1cnc2c3c(nn2c1)CN(C3)[C@@H]4C[C@@H]([C@
    H](OC4)c5cc(ccc5F)F)N; c1c(F)c(cc(c1)F)C
    2OCC(CC2N)N3Cc5c(C3)c4n(cccn4)n5; N[C@H]
    1C[C@H](CO[C@@H]1c2cc(F)ccc2F)N3Cc4nn5cc
    cnc5c4C3; c1cnc2c3c(nn2c1)CN(C3)C4CC(C(O
    C4)c5cc(ccc5F)F)N; N[CH]1C[CH](CO[CH]1c2
    cc(F)ccc2F)N3Cc4nn5cccnc5c4C3    		 (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7H-pyrrolo[3',4':3,4]pyrazolo[1,5-a]pyrimidin-8(9H)-yl)oxan-3-amine
    7825
    6DH
    ZINC000004243182    		 3 C11 H11 F3 N2 O InChI=1S/C11H11F3N2O/c12-
    11(13,14)7-3-4-8-9(6-7)16
    -10(15-8)2-1-5-17/h3-4,6,
    17H,1-2,5H2,(H,15,16);
    FDRMNTVCDKSRNL-UHFFFAOYSA-N    		 OCCCc1[nH]c2cc(ccc2n1)C(F)(F)F; c1cc2c(c
    c1C(F)(F)F)[nH]c(n2)CCCO; FC(F)(F)c1ccc2
    nc(nc2c1)CCCO    		 3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-1-ol
    7826
    6DJ
    ZINC000098208544    		 8 C11 H20 N2 O3 S InChI=1S/C11H20N2O3S/c1-2
    -3-4-12-11-13-5-8(14)10(1
    6)9(15)7(13)6-17-11/h7-10
    ,14-16H,2-6H2,1H3/b12-11-
    /t7-,8+,9+,10-/m1/s1;
    JBCYQOOELVARNJ-XUYWLAQHSA-N    		 CCCC/N=C\1/N2C[C@@H]([C@H]([C@H]([C@H]2C
    S1)O)O)O; CCCCN=C1SC[C@@H]2[C@H](O)[C@H]
    (O)[C@@H](O)CN12; CCCCN=C1SC[CH]2[CH](O)
    [CH](O)[CH](O)CN12; CCCCN=C1N2CC(C(C(C2C
    S1)O)O)O; N(=C1\SCC2N1CC(O)C(O)C2O)\CCCC    		 (3Z,6S,7R,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-6,7,8-triol
    7827
    6DK
    ZINC000584904690    		 5 C15 H20 F3 N O3 InChI=1S/C15H20F3NO3/c16-
    15(17,18)14(21,22)11-7-2-
    1-6-10-13(20)19-12-8-4-3-
    5-9-12/h3-5,8-9,21-22H,1-
    2,6-7,10-11H2,(H,19,20);
    DOVGAPNVSPZBAT-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)CCCCCCC(C(F)(F)F)(O)O; O
    C(O)(CCCCCCC(=O)Nc1ccccc1)C(F)(F)F    		 9,9,9-tris(fluoranyl)-8,8-bis(oxidanyl)-~{N}-phenyl-nonanamide
    7828
    6DL
    CHEMBL3898029    		 5 C14 H9 Br F N3 O3 InChI=1S/C14H9BrFN3O3/c15
    -8-5-7(11(20)6-12(8)21)13
    -17-18-14(22)19(13)10-4-2
    -1-3-9(10)16/h1-6,20-21H,
    (H,18,22);
    WTHWBOWCSOCLLT-UHFFFAOYSA-N    		 c1ccc(c(c1)N2C(=NNC2=O)c3cc(c(cc3O)O)Br)
    F; Oc1cc(O)c(cc1Br)C2=NNC(=O)N2c3ccccc3F    		 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one
    7829
    6DM    		 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    3-5(14)8(17)10(19)12(23-3
    )21-2-4-6(15)7(16)9(18)11
    (20)22-4/h3-20H,1-2H2/t3-
    ,4-,5-,6-,7+,8+,9+,10+,11
    +,12+/m1/s1;
    DLRVVLDZNNYCBX-ONPLHCRPSA-N    		 C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC
    [C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O)O)
    O)O)O)O)O)O; OC[CH]1O[CH](OC[CH]2O[CH](O
    )[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]
    1O; OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@
    H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O
    )[C@@H]1O; C(C1C(C(C(C(O1)OCC2C(C(C(C(O2
    )O)O)O)O)O)O)O)O; C(C1C(O)C(O)C(O)C(O1)O
    )OC2C(C(O)C(C(O2)CO)O)O    		 6-O-alpha-D-mannopyranosyl-alpha-D-mannopyranose;
    alpha 1,6 mannobiose
    7830
    6DN
    ZINC000002599098    		 0 C8 H16 N2 O4 InChI=1S/C8H16N2O4/c9-6(8
    (13)14)3-1-2-4-10-5-7(11)
    12/h6,10H,1-5,9H2,(H,11,1
    2)(H,13,14)/t6-/m0/s1;
    NUXSIDPKKIEIMI-LURJTMIESA-N    		 N[CH](CCCCNCC(O)=O)C(O)=O; N[C@@H](CCCCN
    CC(O)=O)C(O)=O; C(CCNCC(=O)O)CC(C(=O)O)N
    ; C(CCNCC(=O)O)C[C@@H](C(=O)O)N    		 (2~{S})-2-azanyl-6-(2-hydroxy-2-oxoethylamino)hexanoic acid
    7831
    6DO
    CHEMBL3359822
    ZINC000167866935    		 3 C39 H65 N5 O8 InChI=1S/C39H65N5O8/c1-12
    -25(6)34(43(9)38(48)33(24
    (4)5)42-37(47)32(40-8)23(
    2)3)30(51-10)22-31(45)44-
    20-16-19-29(44)35(52-11)2
    6(7)36(46)41-28(39(49)50)
    21-27-17-14-13-15-18-27/h
    13-15,17-18,23-26,28-30,3
    2-35,40H,12,16,19-22H2,1-
    11H3,(H,41,46)(H,42,47)(H
    ,49,50)/t25-,26+,28-,29-,
    30+,32-,33-,34-,35+/m0/s1;
    MFRNYXJJRJQHNW-DEMKXPNLSA-N    		 CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(Cc2
    ccccc2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(
    =O)C(C(C)C)NC; CC[C@H](C)[C@@H]([C@@H](C
    C(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C
    @@H](Cc2ccccc2)C(=O)O)OC)OC)N(C)C(=O)[C@
    H](C(C)C)NC(=O)[C@H](C(C)C)NC; CC[C@H](C
    )[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC
    )[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(O)=O)
    OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C
    )C(C)C; CC[CH](C)[CH]([CH](CC(=O)N1CCC[C
    H]1[CH](OC)[CH](C)C(=O)N[CH](Cc2ccccc2)C
    (O)=O)OC)N(C)C(=O)[CH](NC(=O)[CH](NC)C(C
    )C)C(C)C    		 (2~{S})-2-[[(2~{R},3~{R})-3-methoxy-3-[(2~{S})-1-[(3~{R},4~{S},5~{S})-3-methoxy-5-methyl-4-[methyl-[(2~{S})-3-methyl-2-[[(2~{S})-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid
    7832
    6DP
    CHEMBL1703303
    ZINC000001395175    		 1 C8 H9 N3 O2 S InChI=1S/C8H9N3O2S/c1-14(
    12,13)11-8-4-2-3-7-6(8)5-
    9-10-7/h2-5,11H,1H3,(H,9,
    10);
    CAMWAWBWBXRPRP-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1cccc2c1cn[nH]2; C[S](=O)(=O
    )Nc1cccc2[nH]ncc12    		 ~{N}-(1~{H}-indazol-4-yl)methanesulfonamide
    7833
    6DQ
    ZINC000033975875    		 8 C13 H8 N2 O S InChI=1S/C13H8N2OS/c16-12
    -10-5-1-2-6-11(10)17-13(1
    5-12)9-4-3-7-14-8-9/h1-8H;
    PKPRJBMZCMHZGS-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)N=C(S2)c3cccnc3; O=C1N=C
    (Sc2ccccc12)c3cccnc3    		 2-pyridin-3-yl-1,3-benzothiazin-4-one
    7834
    6DR
    CHEMBL3526249
    ZINC000095921195    		 6 C21 H21 N5 O InChI=1S/C21H21N5O/c1-3-1
    8-17(20(22)26-21(23)25-18
    )6-4-5-16-13-15(7-8-19(16
    )27-2)14-9-11-24-12-10-14
    /h7-13H,3,5H2,1-2H3,(H4,2
    2,23,25,26);
    CZCHMGRCEXJPTP-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccnc
    c3; n3c(c(C#CCc2cc(c1ccncc1)ccc2OC)c(nc3
    N)N)CC; CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)
    c3ccncc3    		 6-ethyl-5-{3-[2-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
    7835
    6DS
    CHEMBL2348360
    ZINC000095593271    		 1 C29 H34 F6 O5 InChI=1S/C29H34F6O5/c1-5-
    26(6-2,22-9-11-24(19(4)16
    -22)40-17-23(36)10-12-25(
    37)38)21-8-7-20(18(3)15-2
    1)13-14-27(39,28(30,31)32
    )29(33,34)35/h7-9,11,13-1
    6,23,36,39H,5-6,10,12,17H
    2,1-4H3,(H,37,38)/b14-13+
    /t23-/m0/s1;
    BUDPSVAPFSMBAY-ZVQQDINOSA-N    		 CCC(CC)(c1ccc(OC[C@@H](O)CCC(O)=O)c(C)c1
    )c2ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(C)c
    2; CCC(CC)(c1ccc(c(c1)C)C=CC(C(F)(F)F)(C
    (F)(F)F)O)c2ccc(c(c2)C)OCC(CCC(=O)O)O; C
    CC(CC)(c1ccc(OC[CH](O)CCC(O)=O)c(C)c1)c2
    ccc(C=CC(O)(C(F)(F)F)C(F)(F)F)c(C)c2; CC
    C(CC)(c1ccc(c(c1)C)/C=C/C(C(F)(F)F)(C(F)
    (F)F)O)c2ccc(c(c2)C)OC[C@H](CCC(=O)O)O;
    FC(F)(F)C(O)(/C=C/c1ccc(cc1C)C(c2ccc(OCC
    (O)CCC(=O)O)c(c2)C)(CC)CC)C(F)(F)F    		 (4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[(1E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}pentan-3-yl)phenoxy]pentanoic acid
    7836
    6DT
    CHEMBL1253915
    ZINC000064437004    		 2 C20 H16 N6 O InChI=1S/C20H16N6O/c1-26-
    11-10-17-18(26)19(22-12-2
    1-17)27-14-8-6-13(7-9-14)
    23-20-24-15-4-2-3-5-16(15
    )25-20/h2-12H,1H3,(H2,23,
    24,25);
    YXAQBFXRVSBMEL-UHFFFAOYSA-N    		 Cn1ccc2ncnc(Oc3ccc(Nc4[nH]c5ccccc5n4)cc3
    )c12; Cn1ccc2c1c(ncn2)Oc3ccc(cc3)Nc4[nH]
    c5ccccc5n4    		 N-(4-((5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy)phenyl)-1H-benzimidazol-2-amine
    7837
    6DU
    ZINC000002504998    		 0 C9 H10 Br N O2 InChI=1S/C9H10BrNO2/c10-7
    -4-2-1-3-6(7)5-8(11)9(12)
    13/h1-4,8H,5,11H2,(H,12,1
    3)/t8-/m0/s1;
    JFVLNTLXEZDFHW-QMMMGPOBSA-N    		 c1ccc(c(c1)CC(C(=O)O)N)Br; O=C(C(N)Cc1c(
    Br)cccc1)O; N[CH](Cc1ccccc1Br)C(O)=O; c1
    ccc(c(c1)C[C@@H](C(=O)O)N)Br; N[C@@H](Cc
    1ccccc1Br)C(O)=O    		 2-bromo-L-phenylalanine
    7838
    6DV
    CHEMBL184061
    ZINC000028382298    		 1 C20 H21 F2 N9 O InChI=1S/C20H21F2N9O/c21-
    13-3-4-15(14(22)12-13)30-
    9-7-29(8-10-30)6-5-24-19-
    26-18(23)31-20(27-19)25-1
    7(28-31)16-2-1-11-32-16/h
    1-4,11-12H,5-10H2,(H3,23,
    24,25,26,27,28);
    NJQVZARFMYPNOT-UHFFFAOYSA-N    		 Nc1nc(NCCN2CCN(CC2)c3ccc(F)cc3F)nc4nc(nn
    14)c5occc5; c1cc(oc1)c2nc3nc(nc(n3n2)N)N
    CCN4CCN(CC4)c5ccc(cc5F)F; C4N(CCN(CCNc3n
    c(N)n1c(nc(n1)c2ccco2)n3)C4)c5ccc(cc5F)F    		 N~5~-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl}-2-(furan-2-yl)[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
    7839
    6DW
    CHEMBL3814662
    ZINC000148670609    		 2 C28 H27 N7 O2 InChI=1S/C28H27N7O2/c36-2
    7-25(37-17-16-32-14-15-34
    -23-9-5-4-8-22(23)30-28(3
    2)34)19-33(18-20-10-11-20
    )31-26(27)24-12-13-29-35(
    24)21-6-2-1-3-7-21/h1-9,1
    2-13,19-20H,10-11,14-18H2;
    PMQGNBOUOYQTPQ-UHFFFAOYSA-N    		 c1ccc(cc1)n2c(ccn2)C3=NN(C=C(C3=O)OCCN4C
    Cn5c4nc6c5cccc6)CC7CC7; O=C1C(=CN(CC2CC2
    )N=C1c3ccnn3c4ccccc4)OCCN5CCn6c7ccccc7nc
    56    		 1-(cyclopropylmethyl)-5-(2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl)ethoxy)-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
    7840
    6DX
    CHEMBL187810
    ZINC000028390122    		 1 C21 H25 N9 O InChI=1S/C21H25N9O/c22-19
    -25-20(26-21-24-18(27-30(
    19)21)17-8-4-15-31-17)23-
    9-5-10-28-11-13-29(14-12-
    28)16-6-2-1-3-7-16/h1-4,6
    -8,15H,5,9-14H2,(H3,22,23
    ,24,25,26,27);
    ATLUGIZVRICDDK-UHFFFAOYSA-N    		 Nc1nc(NCCCN2CCN(CC2)c3ccccc3)nc4nc(nn14)
    c5occc5; C2N(CCN(c1ccccc1)C2)CCCNc5nc(N)
    n3c(nc(n3)c4ccco4)n5; c1ccc(cc1)N2CCN(CC
    2)CCCNc3nc(n4c(n3)nc(n4)c5ccco5)N    		 2-(furan-2-yl)-N~5~-[3-(4-phenylpiperazin-1-yl)propyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
    7841
    6DY
    CHEMBL3937413
    ZINC000221136627    		 1 C21 H24 N8 O InChI=1S/C21H24N8O/c22-19
    -25-20(26-21-24-18(27-29(
    19)21)17-7-4-14-30-17)23-
    10-13-28-11-8-16(9-12-28)
    15-5-2-1-3-6-15/h1-7,14,1
    6H,8-13H2,(H3,22,23,24,25
    ,26,27);
    WUOOFKSGLYZAKD-UHFFFAOYSA-N    		 Nc1nc(NCCN2CCC(CC2)c3ccccc3)nc4nc(nn14)c
    5occc5; C1CN(CCC1c2ccccc2)CCNc5nc(N)n3c(
    nc(n3)c4ccco4)n5; c1ccc(cc1)C2CCN(CC2)CC
    Nc3nc(n4c(n3)nc(n4)c5ccco5)N    		 2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
    7842
    6DZ
    CHEMBL3934661
    ZINC000584904751    		 1 C15 H21 N9 O InChI=1S/C15H21N9O/c1-22-
    6-8-23(9-7-22)5-4-17-14-1
    9-13(16)24-15(20-14)18-12
    (21-24)11-3-2-10-25-11/h2
    -3,10H,4-9H2,1H3,(H3,16,1
    7,18,19,20,21);
    NLHRMBTYEDTOKC-UHFFFAOYSA-N    		 CN1CCN(CCNc2nc(N)n3nc(nc3n2)c4occc4)CC1;
    n1c(nn3c1nc(NCCN2CCN(C)CC2)nc3N)c4ccco4
    ; CN1CCN(CC1)CCNc2nc(n3c(n2)nc(n3)c4ccco
    4)N    		 2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
    7843
    6E0
    CHEMBL190741
    ZINC000006921200    		 3 C18 H39 O3 P InChI=1S/C18H39O3P/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16-17-18-22(19,20)2
    1/h2-18H2,1H3,(H2,19,20,2
    1);
    FTMKAMVLFVRZQX-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCCCP(=O)(O)O; C(CCCCCCCCC
    CCCCC)CCCP(O)(=O)O; CCCCCCCCCCCCCCCCCC[P
    ](O)(O)=O    		 octadecylphosphonic acid
    7844
    6E1    		 1 C28 H28 F8 N2 O12 S InChI=1S/C28H28F8N2O12S/c
    1-47-23-13(33)9(29)7(10(3
    0)14(23)34)25(45)37-17-19
    (41)5(3-39)49-27(21(17)43
    )51-28-22(44)18(20(42)6(4
    -40)50-28)38-26(46)8-11(3
    1)15(35)24(48-2)16(36)12(
    8)32/h5-6,17-22,27-28,39-
    44H,3-4H2,1-2H3,(H,37,45)
    (H,38,46)/t5-,6-,17+,18+,
    19+,20+,21-,22-,27+,28+/m
    1/s1;
    ZLQVWZMNOBVEMR-RIEDQWIWSA-N    		 COc1c(c(c(c(c1F)F)C(=O)N[C@H]2[C@H]([C@H
    ](O[C@H]([C@@H]2O)S[C@H]3[C@@H]([C@H]([C
    @H]([C@H](O3)CO)O)NC(=O)c4c(c(c(c(c4F)F)
    OC)F)F)O)CO)O)F)F; COc1c(c(c(c(c1F)F)C(=
    O)NC2C(C(OC(C2O)SC3C(C(C(C(O3)CO)O)NC(=O
    )c4c(c(c(c(c4F)F)OC)F)F)O)CO)O)F)F; COc1
    c(F)c(F)c(C(=O)N[CH]2[CH](O)[CH](CO)O[CH
    ](S[CH]3O[CH](CO)[CH](O)[CH](NC(=O)c4c(F
    )c(F)c(OC)c(F)c4F)[CH]3O)[CH]2O)c(F)c1F;
    c4(c(OC)c(F)c(c(C(NC3C(C(SC2C(C(NC(c1c(
    F)c(c(OC)c(F)c1F)F)=O)C(O)C(O2)CO)O)OC(C
    3O)CO)O)=O)c4F)F)F; COc1c(F)c(F)c(C(=O)N
    [C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]
    3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4c(F)c(F
    )c(OC)c(F)c4F)[C@H]3O)[C@@H]2O)c(F)c1F    		 3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-1-thio-beta-D-galactopyranoside
    7845
    6E2
    CHEMBL3218576
    DB12483
    ZINC000068247389    		 1 C23 H28 N8 O4 InChI=1S/C23H28N8O4/c1-33
    -19-17(35-10-2-6-30-8-11-
    34-12-9-30)4-3-16-18(19)2
    8-23(31-7-5-25-20(16)31)2
    9-21(32)15-13-26-22(24)27
    -14-15/h3-4,13-14H,2,5-12
    H2,1H3,(H2,24,26,27)(H,28
    ,29,32);
    PZBCKZWLPGJMAO-UHFFFAOYSA-N    		 COc1c(OCCCN2CCOCC2)ccc3C4=NCCN4C(=Nc13)N
    C(=O)c5cnc(N)nc5; COc1c(ccc2c1N=C(N3C2=N
    CC3)NC(=O)c4cnc(nc4)N)OCCCN5CCOCC5    		 2-azanyl-~{N}-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]pyrimidine-5-carboxamide
    7846
    6E3
    ZINC000014983633    		 5 C10 H12 N2 O2 InChI=1S/C10H12N2O2/c1-5-
    7(3)11-8(4)6(2)10(14)12(1
    1)9(5)13/h1-4H3;
    VWKNUUOGGLNRNZ-UHFFFAOYSA-N    		 CC1=C(C)C(=O)N2N1C(=C(C)C2=O)C; CC1=C(N2
    C(=C(C(=O)N2C1=O)C)C)C; O=C1C(=C(C)N2N1C
    (C(C)=C2C)=O)C    		 2,3,5,6-tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione
    7847
    6E4
    ZINC000002555105    		 0 C5 H11 N3 O2 InChI=1S/C5H11N3O2/c6-3(5
    (8)10)1-2-4(7)9/h3H,1-2,6
    H2,(H2,7,9)(H2,8,10)/t3-/
    m0/s1;
    LCGISIDBXHGCDW-VKHMYHEASA-N    		 C(CC(=O)N)C(C(=O)N)N; N[C@@H](CCC(N)=O)C
    (N)=O; N[CH](CCC(N)=O)C(N)=O; C(CC(=O)N)
    [C@@H](C(=O)N)N; NC(CCC(N)C(N)=O)=O    		 L-glutamamide
    7848
    6E5
    CHEMBL3325614
    ZINC000098208545    		 5 C29 H31 N5 O2 S2 InChI=1S/C29H31N5O2S2/c30
    -28(26-9-3-11-37-26)33-22
    -7-1-5-20(13-22)17-35-19-
    24-15-25(16-32-24)36-18-2
    1-6-2-8-23(14-21)34-29(31
    )27-10-4-12-38-27/h1-14,2
    4-25,32H,15-19H2,(H2,30,3
    3)(H2,31,34)/t24-,25-/m0/
    s1;
    GPVRORSBZUBDJB-DQEYMECFSA-N    		 c1cc(cc(c1)NC(=N)c2cccs2)COCC3CC(CN3)OCc
    4cccc(c4)NC(=N)c5cccs5; N=C(Nc1cccc(COC[
    C@@H]2C[C@@H](CN2)OCc3cccc(NC(=N)c4sccc4
    )c3)c1)c5sccc5; [H]/N=C(/c1cccs1)\Nc2ccc
    c(c2)COC[C@@H]3C[C@@H](CN3)OCc4cccc(c4)N
    /C(=N\[H])/c5cccs5; s1cccc1C(=[N@H])Nc2c
    ccc(c2)COCC5NCC(OCc3cc(ccc3)NC(=[N@H])c4
    sccc4)C5; N=C(Nc1cccc(COC[CH]2C[CH](CN2)
    OCc3cccc(NC(=N)c4sccc4)c3)c1)c5sccc5    		 N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl)phenyl]thiophene-2-carboximidamide
    7849
    6E6
    CHEMBL3780415
    ZINC000221785437    		 1 C26 H27 F3 N6 O2 S InChI=1S/C26H27F3N6O2S/c2
    7-26(28,29)10-21-9-22-24(
    31-15-32-25(22)38-21)33-1
    8-3-5-34(6-4-18)12-16-1-2
    -23-17(7-16)8-19(11-30)35
    (23)13-20(37)14-36/h1-2,7
    -9,15,18,20,36-37H,3-6,10
    ,12-14H2,(H,31,32,33)/t20
    -/m1/s1;
    KCTFIWDZXROTJT-HXUWFJFHSA-N    		 OC[C@H](O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5
    sc(CC(F)(F)F)cc45)ccc12)C#N; c1cc2c(cc1C
    N3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n
    2CC(CO)O)C#N; c45c(c(NC1CCN(CC1)Cc2cc3c(
    cc2)n(c(c3)C#N)CC(O)CO)ncn4)cc(CC(F)(F)F
    )s5; c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn
    4)CC(F)(F)F)cc(n2C[C@H](CO)O)C#N; OC[CH]
    (O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5sc(CC(F
    )(F)F)cc45)ccc12)C#N    		 1-[(2R)-2,3-dihydroxypropyl]-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
    7850
    6E7
    CHEMBL2169917
    ZINC000095556198    		 1 C20 H17 N3 O3 InChI=1S/C20H17N3O3/c24-1
    9(23-9-6-14-4-2-1-3-5-14)
    15-7-10-21-17(12-15)18-13
    -16(20(25)26)8-11-22-18/h
    1-5,7-8,10-13H,6,9H2,(H,2
    3,24)(H,25,26);
    DSGOLESVOJUGOK-UHFFFAOYSA-N    		 c1ccc(cc1)CCNC(=O)c2ccnc(c2)c3cc(ccn3)C(
    =O)O; OC(=O)c1ccnc(c1)c2cc(ccn2)C(=O)NCC
    c3ccccc3; c1(cc(ccn1)C(NCCc2ccccc2)=O)c3
    nccc(C(=O)O)c3    		 4'-[(2-phenylethyl)carbamoyl][2,2'-bipyridine]-4-carboxylic acid
    7851
    6E8
    CHEMBL4468119
    ZINC000126409148    		 1 C11 H12 N4 O InChI=1S/C11H12N4O/c1-6(2
    )9-7(3)14-10-8(4-12)5-13-
    15(10)11(9)16/h5-6,14H,1-
    3H3;
    UHVUUCAAVHIPKM-UHFFFAOYSA-N    		 CC1=C(C(=O)n2c(c(cn2)C#N)N1)C(C)C; CC(C)
    C1=C(C)Nc2n(ncc2C#N)C1=O; c2nn1C(=O)C(C(
    C)C)=C(C)Nc1c2C#N    		 5-methyl-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
    7852
    6E9
    CHEMBL3963651
    ZINC000584905012    		 1 C16 H15 N3 O5 S InChI=1S/C16H15N3O5S/c1-1
    9(10-4-3-5-11(8-10)24-2)2
    5(22,23)12-6-7-13-14(9-12
    )18-16(21)15(20)17-13/h3-
    9H,1-2H3,(H,17,20)(H,18,2
    1);
    ZYUVUTFKMHIMBV-UHFFFAOYSA-N    		 CN(c1cccc(c1)OC)S(=O)(=O)c2ccc3c(c2)NC(=
    O)C(=O)N3; COc1cccc(c1)N(C)[S](=O)(=O)c2
    ccc3NC(=O)C(=O)Nc3c2; N1C(=O)C(=O)Nc2c1c
    cc(c2)S(=O)(=O)N(C)c3cc(ccc3)OC    		 N-(3-methoxyphenyl)-N-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide
    7853
    6EA
    CHEMBL207496
    DB07204
    ZINC000014957568    		 1 C24 H21 N5 O InChI=1S/C24H21N5O/c25-18
    (11-17-12-28-22-4-2-1-3-1
    9(17)22)15-30-24-14-27-13
    -23-20(24)5-6-21(29-23)16
    -7-9-26-10-8-16/h1-10,12-
    14,18,28H,11,15,25H2/t18-
    /m0/s1;
    DQIXTEDFNFZMCM-SFHVURJKSA-N    		 N[CH](COc1cncc2nc(ccc12)c3ccncc3)Cc4c[nH
    ]c5ccccc45; n1ccc(cc1)c2nc5c(cc2)c(OCC(N
    )Cc4c3ccccc3nc4)cnc5; c1ccc2c(c1)c(c[nH]
    2)CC(COc3cncc4c3ccc(n4)c5ccncc5)N; c1ccc
    2c(c1)c(c[nH]2)C[C@@H](COc3cncc4c3ccc(n4
    )c5ccncc5)N; N[C@H](COc1cncc2nc(ccc12)c3
    ccncc3)Cc4c[nH]c5ccccc45    		 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE
    7854
    6EB
    CHEMBL3787534
    ZINC000584904707    		 1 C15 H14 F3 N5 O2 InChI=1S/C15H14F3N5O2/c1-
    23-7-10(20-8-23)12-11-9(3
    -5-19-12)13(24)22-14(21-1
    1)25-6-2-4-15(16,17)18/h3
    ,5,7-8H,2,4,6H2,1H3,(H,21
    ,22,24);
    GVIVKUKLHYWHES-UHFFFAOYSA-N    		 Cn1cnc(c1)c2nccc3c(O)nc(OCCCC(F)(F)F)nc2
    3; c3(OCCCC(F)(F)F)nc(O)c2c(c(c1ncn(C)c1
    )ncc2)n3; Cn1cc(nc1)c2c3c(ccn2)c(nc(n3)O
    CCCC(F)(F)F)O    		 8-(1-methyl-1H-imidazol-4-yl)-2-(4,4,4-trifluorobutoxy)pyrido[3,4-d]pyrimidin-4-ol
    7855
    6EC
    CHEMBL4740940
    ZINC000584904675    		 2 C20 H16 N2 O4 InChI=1S/C20H16N2O4/c23-1
    8-10-9-16(12-17(18)19(24)
    25)22-20(26)21-15-8-4-7-1
    4(11-15)13-5-2-1-3-6-13/h
    1-12,23H,(H,24,25)(H2,21,
    22,26);
    BRISALGJKGCDGB-UHFFFAOYSA-N    		 OC(c1c(O)ccc(c1)NC(=O)Nc2cccc(c2)c3ccccc
    3)=O; OC(=O)c1cc(NC(=O)Nc2cccc(c2)c3cccc
    c3)ccc1O; c1ccc(cc1)c2cccc(c2)NC(=O)Nc3c
    cc(c(c3)C(=O)O)O    		 5-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid
    7856
    6ED
    ZINC000149681799    		 1 C20 H20 F3 N5 O2 InChI=1S/C20H20F3N5O2/c21
    -13-1-2-17-15(11-13)18(25
    -16-12-24-6-3-14(16)19(29
    )30)26-28(17)10-9-27-7-4-
    20(22,23)5-8-27/h1-3,6,11
    -12H,4-5,7-10H2,(H,25,26)
    (H,29,30);
    QVELLOOBNULIGQ-UHFFFAOYSA-N    		 n3c(Nc1c(C(O)=O)ccnc1)c2c(ccc(c2)F)n3CCN
    4CCC(CC4)(F)F; OC(=O)c1ccncc1Nc2nn(CCN3C
    CC(F)(F)CC3)c4ccc(F)cc24; c1cc2c(cc1F)c(
    nn2CCN3CCC(CC3)(F)F)Nc4cnccc4C(=O)O    		 3-({1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoro-1H-indazol-3-yl}amino)pyridine-4-carboxylic acid
    7857
    6EE
    CHEMBL3828743
    ZINC000222624903    		 4 C30 H30 Cl F6 N5 O4 InChI=1S/C30H30ClF6N5O4/c
    31-18-3-1-16(2-4-18)26(17
    -7-19(32)9-20(33)8-17)27(
    38)28(43)42-25-12-39-11-2
    4(34)23(25)6-5-22-10-40-2
    1(13-45-22)14-46-29(44)41
    -15-30(35,36)37/h1-4,7-9,
    11-12,21-22,26-27,40H,5-6
    ,10,13-15,38H2,(H,41,44)(
    H,42,43)/t21-,22+,26-,27-
    /m0/s1;
    OUUHZXOSBUCFJO-ZKBLBJRCSA-N    		 N[C@@H]([C@@H](c1ccc(Cl)cc1)c2cc(F)cc(F)
    c2)C(=O)Nc3cncc(F)c3CC[C@@H]4CN[C@@H](CO
    4)COC(=O)NCC(F)(F)F; N[CH]([CH](c1ccc(Cl
    )cc1)c2cc(F)cc(F)c2)C(=O)Nc3cncc(F)c3CC[
    CH]4CN[CH](CO4)COC(=O)NCC(F)(F)F; c1cc(c
    cc1C(c2cc(cc(c2)F)F)C(C(=O)Nc3cncc(c3CCC
    4CNC(CO4)COC(=O)NCC(F)(F)F)F)N)Cl; C1NC(
    COC1CCc2c(cncc2NC(=O)C(C(c3ccc(cc3)Cl)c4
    cc(cc(c4)F)F)N)F)COC(=O)NCC(F)(F)F; c1cc
    (ccc1[C@@H](c2cc(cc(c2)F)F)[C@@H](C(=O)N
    c3cncc(c3CC[C@@H]4CN[C@@H](CO4)COC(=O)NC
    C(F)(F)F)F)N)Cl    		 (betaS)-4-chloro-beta-(3,5-difluorophenyl)-N-(5-fluoro-4-{2-[(2R,5S)-5-({[(2,2,2-trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-yl]ethyl}pyridin-3-yl)-L-phenylalaninamide
    7858
    6EF
    CHEMBL3827353
    ZINC000584904748    		 2 C38 H42 N4 O6 InChI=1S/C38H42N4O6/c1-46
    -38(45)42-35(34(29-16-7-3
    -8-17-29)30-18-9-4-10-19-
    30)36(43)41-33-20-12-11-1
    5-28(33)21-22-32-24-39-31
    (25-47-32)26-48-37(44)40-
    23-27-13-5-2-6-14-27/h2-2
    0,31-32,34-35,39H,21-26H2
    ,1H3,(H,40,44)(H,41,43)(H
    ,42,45)/t31-,32+,35-/m0/s
    1;
    MYPZZBCHYVILMP-UKAHRKLESA-N    		 COC(=O)NC(C(c1ccccc1)c2ccccc2)C(=O)Nc3cc
    ccc3CCC4CNC(CO4)COC(=O)NCc5ccccc5; COC(=
    O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)Nc3cccc
    c3CC[CH]4CN[CH](CO4)COC(=O)NCc5ccccc5; C
    (OC)(NC(C(=O)Nc3c(CCC1CNC(CO1)COC(=O)NCc
    2ccccc2)cccc3)C(c4ccccc4)c5ccccc5)=O; CO
    C(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)Nc
    3ccccc3CC[C@@H]4CN[C@@H](CO4)COC(=O)NCc5
    ccccc5    		 N-(2-{2-[(2R,5S)-5-{[(benzylcarbamoyl)oxy]methyl}morpholin-2-yl]ethyl}phenyl)-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
    7859
    6EG
    ZINC000584904759    		 2 C34 H38 N4 O4 InChI=1S/C34H38N4O4/c1-42
    -34(41)38-32(31(26-11-4-2
    -5-12-26)27-13-6-3-7-14-2
    7)33(40)37-30-15-9-8-10-2
    5(30)18-21-29(23-39)36-22
    -24-16-19-28(35)20-17-24/
    h2-17,19-20,29,31-32,36,3
    9H,18,21-23,35H2,1H3,(H,3
    7,40)(H,38,41)/t29-,32-/m
    0/s1;
    OMLKMYZREOOQQQ-NYDCQLBNSA-N    		 COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)
    Nc3ccccc3CC[C@@H](CO)NCc4ccc(cc4)N; COC(
    =O)NC(C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3
    CCC(CO)NCc4ccc(cc4)N; C(CC(NCc1ccc(cc1)N
    )CO)c2ccccc2NC(=O)C(NC(=O)OC)C(c3ccccc3)
    c4ccccc4; COC(=O)N[C@@H](C(c1ccccc1)c2cc
    ccc2)C(=O)Nc3ccccc3CC[C@@H](CO)NCc4ccc(N
    )cc4; COC(=O)N[CH](C(c1ccccc1)c2ccccc2)C
    (=O)Nc3ccccc3CC[CH](CO)NCc4ccc(N)cc4    		 N-{2-[(3S)-3-{[(4-aminophenyl)methyl]amino}-4-hydroxybutyl]phenyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
    7860
    6EH
    ZINC000584904731    		 2 C24 H31 N3 O4 InChI=1S/C24H31N3O4/c1-30
    -24(29)27-22(23(28)26-14-
    8-13-20-17-25-15-16-31-20
    )21(18-9-4-2-5-10-18)19-1
    1-6-3-7-12-19/h2-7,9-12,2
    0-22,25H,8,13-17H2,1H3,(H
    ,26,28)(H,27,29)/t20-,22+
    /m1/s1;
    JLOXTJQCNGOWCO-IRLDBZIGSA-N    		 COC(=O)NC(C(c1ccccc1)c2ccccc2)C(=O)NCCCC
    3CNCCO3; COC(=O)N[C@@H](C(c1ccccc1)c2ccc
    cc2)C(=O)NCCC[C@@H]3CNCCO3; C3NCC(CCCNC(
    =O)C(C(c1ccccc1)c2ccccc2)NC(OC)=O)OC3; C
    OC(=O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)NCC
    C[CH]3CNCCO3    		 Nalpha-(methoxycarbonyl)-N-{3-[(2R)-morpholin-2-yl]propyl}-beta-phenyl-L-phenylalaninamide
    7861
    6EI
    CHEMBL4551850
    ZINC000008318019    		 3 C7 H8 O4 S InChI=1S/C7H8O4S/c1-6-2-4
    -7(5-3-6)11-12(8,9)10/h2-
    5H,1H3,(H,8,9,10);
    WGNAKZGUSRVWRH-UHFFFAOYSA-N    		 Cc1ccc(cc1)OS(=O)(=O)O; Cc1ccc(O[S](O)(=
    O)=O)cc1    		 (4-methylphenyl) hydrogen sulfate;
    p-Cresol sulfate
    7862
    6EJ
    CHEMBL3793226
    DB15345
    ZINC000138115734    		 6 C24 H26 F N5 O3 InChI=1S/C24H26FN5O3/c25-
    19-3-1-15-2-4-21(31)30-14
    -16(22(19)23(15)30)13-29-
    7-5-17(6-8-29)26-12-18-11
    -20-24(28-27-18)33-10-9-3
    2-20/h1-4,11,16-17,26H,5-
    10,12-14H2/t16-/m1/s1;
    SRICOHRDRMZREQ-MRXNPFEDSA-N    		 Fc1ccc2C=CC(=O)N3C[CH](CN4CCC(CC4)NCc5cc
    6OCCOc6nn5)c1c23; Fc1ccc2C=CC(=O)N3C[C@@
    H](CN4CCC(CC4)NCc5cc6OCCOc6nn5)c1c23; c1
    cc(c2c3c1C=CC(=O)N3CC2CN4CCC(CC4)NCc5cc6
    c(nn5)OCCO6)F; c1cc(c2c3c1C=CC(=O)N3C[C@
    H]2CN4CCC(CC4)NCc5cc6c(nn5)OCCO6)F; c6c1
    c2c(C(CN2C(C=C1)=O)CN3CCC(CC3)NCc5cc4OCC
    Oc4nn5)c(c6)F    		 (1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one
    7863
    6EK
    ZINC000584904856    		 1 C24 H35 Cl N10 O10 InChI=1S/C24H35ClN10O10/c
    25-22-29-7-13(34-22)17(38
    )16(21(42)43)35-19(40)11(
    4-9-6-30-23(26)31-9)32-18
    (39)12(5-10(36)8-45-24(27
    )44)33-20(41)15-14(37)2-1
    -3-28-15/h6-7,10-12,14-17
    ,28,36-38H,1-5,8H2,(H2,27
    ,44)(H,29,34)(H,32,39)(H,
    33,41)(H,35,40)(H,42,43)(
    H3,26,30,31)/t10-,11-,12-
    ,14-,15-,16-,17+/m0/s1;
    UFNFLYFKIYFJJJ-PLHJXKGHSA-N    		 c1c([nH]c(n1)N)CC(C(=O)NC(C(c2cnc([nH]2)
    Cl)O)C(=O)O)NC(=O)C(CC(COC(=O)N)O)NC(=O)
    C3C(CCCN3)O; c1c([nH]c(n1)N)C[C@@H](C(=O
    )N[C@@H]([C@@H](c2cnc([nH]2)Cl)O)C(=O)O)
    NC(=O)[C@H](C[C@@H](COC(=O)N)O)NC(=O)[C@
    @H]3[C@H](CCCN3)O; NC(=O)OC[CH](O)C[CH](
    NC(=O)[CH]1NCCC[CH]1O)C(=O)N[CH](Cc2[nH]
    c(N)nc2)C(=O)N[CH]([CH](O)c3[nH]c(Cl)nc3
    )C(O)=O; NC(=O)OC[C@@H](O)C[C@H](NC(=O)[
    C@H]1NCCC[C@@H]1O)C(=O)N[C@@H](Cc2[nH]c(
    N)nc2)C(=O)N[C@@H]([C@H](O)c3[nH]c(Cl)nc
    3)C(O)=O; C(=O)(C(Cc1nc(N)nc1)NC(C(NC(C2
    NCCCC2O)=O)CC(COC(N)=O)O)=O)NC(C(O)=O)C(
    O)c3cnc(n3)Cl
    7864
    6EL
    CHEMBL558551
    ZINC000001530948    		 17 C13 H10 N2 O4 InChI=1S/C13H10N2O4/c16-1
    0-6-5-9(11(17)14-10)15-12
    (18)7-3-1-2-4-8(7)13(15)1
    9/h1-4,9H,5-6H2,(H,14,16,
    17)/t9-/m1/s1;
    UEJJHQNACJXSKW-SECBINFHSA-N    		 O=C1CC[CH](N2C(=O)c3ccccc3C2=O)C(=O)N1;
    c1ccc2c(c1)C(=O)N(C2=O)C3CCC(=O)NC3=O; c
    1ccc2c(c1)C(=O)N(C2=O)[C@@H]3CCC(=O)NC3=
    O; O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O
    )N1    		 2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]isoindole-1,3-dione
    7865
    6EM
    ZINC000584904739    		 1 C7 H17 N2 O InChI=1S/C7H16N2O/c1-5-6(
    7(8)10)9(2,3)4/h6H,5H2,1-
    4H3,(H-,8,10)/p+1/t6-/m0/
    s1;
    LPOFDMFKBRMZLU-LURJTMIESA-O    		 CC[C@@H](C(=O)N)[N+](C)(C)C; CC[C@@H](C(
    N)=O)[N+](C)(C)C; CCC(C(=O)N)[N+](C)(C)C
    ; CC[CH](C(N)=O)[N+](C)(C)C    		 (2S)-1-amino-N,N,N-trimethyl-1-oxobutan-2-aminium
    7866
    6EN
    CHEMBL5277662
    ZINC000149571461    		 1 C14 H12 N4 O2 InChI=1S/C14H12N4O2/c1-18
    -8-12(9-3-2-5-16-13(9)18)
    17-11-7-15-6-4-10(11)14(1
    9)20/h2-8,17H,1H3,(H,19,2
    0);
    RBGNHCYGFBRIRO-UHFFFAOYSA-N    		 Cn1cc(Nc2cnccc2C(O)=O)c3cccnc13; Cn1cc(c
    2c1nccc2)Nc3cnccc3C(=O)O; c13ncccc1c(Nc2
    c(C(O)=O)ccnc2)cn3C    		 3-[(1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]pyridine-4-carboxylic acid
    7867
    6EO
    CHEMBL5278205    		 1 C14 H11 Cl N2 O3 InChI=1S/C14H11ClN2O3/c15
    -10-3-1-9(2-4-10)7-13(18)
    17-12-8-16-6-5-11(12)14(1
    9)20/h1-6,8H,7H2,(H,17,18
    )(H,19,20);
    BGMIWCIVXVXHDU-UHFFFAOYSA-N    		 OC(=O)c1ccncc1NC(=O)Cc2ccc(Cl)cc2; c1cc(
    ccc1CC(=O)Nc2cnccc2C(=O)O)Cl; c1c(ccc(c1
    )Cl)CC(Nc2cnccc2C(=O)O)=O    		 3-{[(4-chlorophenyl)acetyl]amino}pyridine-4-carboxylic acid
    7868
    6EP
    CHEMBL3786952    		 1 C17 H14 Cl N3 O3 InChI=1S/C17H14ClN3O3/c1-
    11-8-14(18)3-2-13(11)10-2
    4-16-5-7-20-21(16)15-9-12
    (17(22)23)4-6-19-15/h2-9H
    ,10H2,1H3,(H,22,23);
    PSOBPHXKKHPWMU-UHFFFAOYSA-N    		 Cc1cc(ccc1COc2ccnn2c3cc(ccn3)C(=O)O)Cl;
    Cc1cc(Cl)ccc1COc2ccnn2c3cc(ccn3)C(O)=O;
    c2c(n(c1cc(ccn1)C(=O)O)nc2)OCc3ccc(Cl)cc
    3C    		 2-{5-[(4-chloro-2-methylphenyl)methoxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid
    7869
    6EQ
    CHEMBL4760385
    ZINC000584904696    		 2 C20 H16 N2 O4 InChI=1S/C20H16N2O4/c23-1
    8-12-16(9-10-17(18)19(24)
    25)22-20(26)21-15-8-4-7-1
    4(11-15)13-5-2-1-3-6-13/h
    1-12,23H,(H,24,25)(H2,21,
    22,26);
    FJUJZHPFSHEAMU-UHFFFAOYSA-N    		 c1ccc(cc1)c2cccc(c2)NC(=O)Nc3ccc(c(c3)O)
    C(=O)O; c1c(O)c(C(O)=O)ccc1NC(=O)Nc2cccc
    (c2)c3ccccc3; OC(=O)c1ccc(NC(=O)Nc2cccc(
    c2)c3ccccc3)cc1O    		 4-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid
    7870
    6ER    		 3 C20 H41 N O8 P InChI=1S/C20H41NO8P/c1-6-
    8-10-12-19(22)26-16-18(29
    -20(23)13-11-9-7-2)17-28-
    30(24,25)27-15-14-21(3,4)
    5/h18,24H,6-17H2,1-5H3/t1
    8-/m0/s1;
    ZQODAMILHYQXDS-SFHVURJKSA-N    		 CCCCCC(=O)OC[CH](CO[P]([OH-])(=O)OCC[N+]
    (C)(C)C)OC(=O)CCCCC; CCCCCC(=O)OC[C@@H](
    CO[P]([OH-])(=O)OCC[N+](C)(C)C)OC(=O)CCC
    CC; CCCCCC(=O)OCC(COP(=O)([OH-])OCC[N+](
    C)(C)C)OC(=O)CCCCC; CCCCCC(=O)OC[C@@H](C
    OP(=O)([OH-])OCC[N+](C)(C)C)OC(=O)CCCCC    		 (S)-2,3-bis(hexanoyloxy)propyl(2-(trimethylammonio)ethyl)phosphate
    7871
    6ES
    ZINC000584904963    		 4 C24 H45 O13 P InChI=1S/C24H45O13P/c1-3-
    5-7-8-9-10-11-13-18(26)36
    -16(14-34-17(25)12-6-4-2)
    15-35-38(32,33)37-24-22(3
    0)20(28)19(27)21(29)23(24
    )31/h16,19-24,27-31H,3-15
    H2,1-2H3,(H,32,33)/t16-,1
    9-,20-,21-,22+,23-,24+/m0
    /s1;
    YWVFSDQOBMMIAJ-CLASQLQRSA-N    		 CCCCCCCCCC(=O)OC(COC(=O)CCCC)COP(=O)(O)O
    C1C(C(C(C(C1O)O)O)O)O; CCCCCCCCCC(=O)O[C
    H](COC(=O)CCCC)CO[P](O)(=O)O[CH]1[CH](O)
    [CH](O)[CH](O)[CH](O)[CH]1O; CCCCC(OCC(C
    OP(O)(OC1C(C(C(C(C1O)O)O)O)O)=O)OC(=O)CC
    CCCCCCC)=O; CCCCCCCCCC(=O)O[C@@H](COC(=O
    )CCCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@@H]
    ([C@@H]1O)O)O)O)O; CCCCCCCCCC(=O)O[C@@H]
    (COC(=O)CCCC)CO[P](O)(=O)O[C@@H]1[C@H](O
    )[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O    		 (2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(pentanoyloxy)propan-2-yl decanoate
    7872
    6ET
    CHEMBL391997
    ZINC000003871859    		 4 C19 H21 Cl N2 O2 S InChI=1S/C19H21ClN2O2S/c2
    0-16-5-3-13(4-6-16)7-8-21
    -19(25)22-9-1-2-14-10-17(
    23)18(24)11-15(14)12-22/h
    3-6,10-11,23-24H,1-2,7-9,
    12H2,(H,21,25);
    DRCMAZOSEIMCHM-UHFFFAOYSA-N    		 c1cc(ccc1CCNC(=S)N2CCCc3cc(c(cc3C2)O)O)C
    l; Oc1cc2CCCN(Cc2cc1O)C(=S)NCCc3ccc(Cl)c
    c3; c12cc(c(O)cc1CCCN(C2)C(=S)NCCc3ccc(c
    c3)Cl)O    		 capsazepine;
    N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2H-2-benzazepine-2-carbothioamide
    7873
    6EU
    CHEMBL17976
    DB06515
    ZINC000004262463    		 151 C37 H40 O9 InChI=1S/C37H40O9/c1-21(2
    )35-17-23(4)37-27(33(35)4
    4-36(45-35,46-37)19-24-9-
    7-6-8-10-24)14-26(18-34(4
    1)30(37)13-22(3)32(34)40)
    20-43-31(39)16-25-11-12-2
    8(38)29(15-25)42-5/h6-15,
    23,27,30,33,38,41H,1,16-2
    0H2,2-5H3/t23-,27+,30-,33
    -,34-,35-,36-,37-/m1/s1;
    DSDNAKHZNJAGHN-MXTYGGKSSA-N    		 CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=
    O)Cc6ccc(c(c6)OC)O)O)C)OC(O3)(O2)Cc7cccc
    c7)C(=C)C; COc1cc(CC(=O)OCC2=C[CH]3[CH]4
    O[C]5(Cc6ccccc6)O[C]4(C[CH](C)[C]3(O5)[C
    H]7C=C(C)C(=O)[C]7(O)C2)C(C)=C)ccc1O; CO
    c1cc(CC(=O)OCC2=C[C@H]3[C@H]4O[C@]5(Cc6c
    cccc6)O[C@]4(C[C@@H](C)[C@]3(O5)[C@@H]7C
    =C(C)C(=O)[C@@]7(O)C2)C(C)=C)ccc1O; COc1
    cc(ccc1O)CC(=O)OCC=3CC2(C(C=C(C2=O)C)C54
    C(C=3)C6C(CC4C)(OC(O5)(O6)Cc7ccccc7)\C(=
    C)C)O; C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1(
    [C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)Cc6c
    cc(c(c6)OC)O)O)C)O[C@](O3)(O2)Cc7ccccc7)
    C(=C)C    		 resiniferatoxin;
    RTX
    7874
    6EV
    ZINC000584904676    		 1 C10 H8 O S2 InChI=1S/C10H8OS2/c1-6-3-
    4-7-5-13-10(12-2)8(7)9(6)
    11/h3-5H,1H2,2H3;
    BRJSKZMFXIHQOD-UHFFFAOYSA-N    		 CSc1scc2C=CC(=C)C(=O)c12; CSc1c2c(cs1)C=
    CC(=C)C2=O; C=C2/C=Cc1csc(SC)c1C2=O    		 5-methylidene-3-(methylsulfanyl)-2-benzothiophen-4(5H)-one
    7875
    6EW
    ZINC000584904753    		 2 C23 H27 F3 N2 O4 S InChI=1S/C23H27F3N2O4S/c1
    -6-27-19-10-8-17(12-20(19
    )32-14-22(4,5)21(27)29)28
    (13-23(24,25)26)33(30,31)
    18-9-7-15(2)16(3)11-18/h7
    -12H,6,13-14H2,1-5H3;
    NWOKNZFZDJIXMB-UHFFFAOYSA-N    		 CCN1C(=O)C(C)(C)COc2cc(ccc12)N(CC(F)(F)F
    )[S](=O)(=O)c3ccc(C)c(C)c3; O=S(c1ccc(c(
    c1)C)C)(N(c2ccc3c(c2)OCC(C)(C)C(N3CC)=O)
    CC(F)(F)F)=O; CCN1c2ccc(cc2OCC(C1=O)(C)C
    )N(CC(F)(F)F)S(=O)(=O)c3ccc(c(c3)C)C    		 N-(5-ethyl-3,3-dimethyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-8-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide
    7876
    6EX
    CHEMBL1592087
    ZINC000000388370    		 2 C5 H6 N2 O InChI=1S/C5H6N2O/c1-5(8)7
    -3-2-6-4-7/h2-4H,1H3;
    VIHYIVKEECZGOU-UHFFFAOYSA-N    		 CC(=O)n1ccnc1; CC(n1cncc1)=O 1-(1H-imidazol-1-yl)ethan-1-one
    7877
    6EY
    ZINC000584904760    		 4 C21 H16 Cl N O3 S2 InChI=1S/C21H16ClNO3S2/c2
    2-16-6-1-2-7-18(16)28-19-
    17(25)11-21(23-20(19)26,1
    4-8-9-27-12-14)13-4-3-5-1
    5(24)10-13/h1-10,12,24-25
    H,11H2,(H,23,26)/t21-/m1/
    s1;
    OMRJWBOJLQCFAO-OAQYLSRUSA-N    		 OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1)(c3cscc3)
    c4cccc(O)c4; c1ccc(c(c1)SC2=C(CC(NC2=O)(
    c3cccc(c3)O)c4ccsc4)O)Cl; OC1=C(Sc2ccccc
    2Cl)C(=O)N[C@@](C1)(c3cscc3)c4cccc(O)c4;
    c1ccc(c(c1)SC2=C(C[C@@](NC2=O)(c3cccc(c
    3)O)c4ccsc4)O)Cl; C=1(C(=O)NC(CC=1O)(c2c
    ccc(O)c2)c3ccsc3)Sc4ccccc4Cl    		 (6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one
    7878
    6EZ
    CHEMBL3827611
    ZINC000584904847    		 3 C20 H21 F N2 O2 InChI=1S/C20H21FN2O2/c21-
    15-4-1-12(2-5-15)13-3-8-1
    8(22)19(11-13)23-20(24)14
    -9-16-6-7-17(10-14)25-16/
    h1-5,8,11,14,16-17H,6-7,9
    -10,22H2,(H,23,24)/t14-,1
    6-,17+;
    SBKJRDAJADZOCH-XGBSXSJOSA-N    		 Nc1ccc(cc1NC(=O)[C@H]2C[C@@H]3CC[C@H](C2
    )O3)c4ccc(F)cc4; c1(F)ccc(cc1)c2cc(c(cc2
    )N)NC(C3CC4CCC(C3)O4)=O; c1cc(ccc1c2ccc(
    c(c2)NC(=O)C3CC4CCC(C3)O4)N)F; c1cc(ccc1
    c2ccc(c(c2)NC(=O)C3C[C@H]4CC[C@@H](C3)O4
    )N)F; Nc1ccc(cc1NC(=O)[CH]2C[CH]3CC[CH](
    C2)O3)c4ccc(F)cc4    		 (3-exo)-N-(4-amino-4'-fluoro[1,1'-biphenyl]-3-yl)-8-oxabicyclo[3.2.1]octane-3-carboxamide
    7879
    6F0
    CHEMBL4453722
    ZINC000000153055    		 4 C7 H6 F N O2 InChI=1S/C7H6FNO2/c8-4-2-
    1-3-5(9)6(4)7(10)11/h1-3H
    ,9H2,(H,10,11);
    RWSFZKWMVWPDGZ-UHFFFAOYSA-N    		 O=C(O)c1c(F)cccc1N; c1cc(c(c(c1)F)C(=O)O
    )N; Nc1cccc(F)c1C(O)=O    		 2-azanyl-6-fluoranyl-benzoic acid;
    6-fluoroanthranilate
    7880
    6F1
    CHEMBL4850261
    ZINC000584904737    		 4 C20 H21 F3 N2 O4 S InChI=1S/C20H21F3N2O4S/c1
    -4-24-17-8-6-15(10-18(17)
    29-11-19(24)26)25(12-20(2
    1,22)23)30(27,28)16-7-5-1
    3(2)14(3)9-16/h5-10H,4,11
    -12H2,1-3H3;
    LODXRGHOWOQXTP-UHFFFAOYSA-N    		 CCN1C(=O)COc2cc(ccc12)N(CC(F)(F)F)[S](=O
    )(=O)c3ccc(C)c(C)c3; c1c(C)c(C)cc(c1)S(=
    O)(N(c3cc2OCC(N(CC)c2cc3)=O)CC(F)(F)F)=O
    ; CCN1c2ccc(cc2OCC1=O)N(CC(F)(F)F)S(=O)(
    =O)c3ccc(c(c3)C)C    		 N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide
    7881
    6F2
    ZINC000263620735    		 1 C27 H28 Cl N9 O InChI=1S/C27H28ClN9O/c1-1
    7-21(16-35(3)33-17)25-31-
    24-23(22(28)13-29-26(24)3
    2-25)20-12-30-37(15-20)14
    -18-5-4-6-19(11-18)27(38)
    36-9-7-34(2)8-10-36/h4-6,
    11-13,15-16H,7-10,14H2,1-
    3H3,(H,29,31,32);
    MBQJFWXFLPQAID-UHFFFAOYSA-N    		 Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)c4c
    nn(c4)Cc5cccc(c5)C(=O)N6CCN(CC6)C; CN1CC
    N(CC1)C(=O)c2cccc(Cn3cc(cn3)c4c(Cl)cnc5[
    nH]c(nc45)c6cn(C)nc6C)c2    		 [3-[[4-[6-chloranyl-2-(1,3-dimethylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]pyrazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
    7882
    6F3
    ZINC000584904827    		 4 C14 H12 N2 O4 S InChI=1S/C14H12N2O4S/c1-1
    5-21(18,19)10-4-2-3-9(7-1
    0)13-8-11-12(20-13)5-6-16
    -14(11)17/h2-8,15H,1H3,(H
    ,16,17);
    QWCULBJLWKNECO-UHFFFAOYSA-N    		 CN[S](=O)(=O)c1cccc(c1)c2oc3C=CNC(=O)c3c
    2; CNS(=O)(=O)c1cccc(c1)c2cc3c(o2)C=CNC3
    =O    		 N-methyl-3-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)benzenesulfonamide
    7883
    6F4
    ZINC000033413714    		 4 C7 H8 N4 S2 InChI=1S/C7H8N4S2/c8-6-10
    -11-7(13-6)9-4-5-2-1-3-12
    -5/h1-3H,4H2,(H2,8,10)(H,
    9,11);
    KYOKGDLJKFUPBK-UHFFFAOYSA-N    		 Nc1sc(NCc2sccc2)nn1; c1ccsc1CNc2nnc(s2)N
    ; c1cc(sc1)CNc2nnc(s2)N    		 N~2~-[(thiophen-2-yl)methyl]-1,3,4-thiadiazole-2,5-diamine
    7884
    6F5
    ZINC000002584579    		 0 C8 H16 O2 InChI=1S/C8H16O2/c1-7(2)5
    -3-4-6-8(9)10/h7H,3-6H2,1
    -2H3,(H,9,10);
    OEOIWYCWCDBOPA-UHFFFAOYSA-N    		 CC(C)CCCCC(O)=O; CC(C)CCCCC(=O)O 6-methylheptanoic acid
    7885
    6F7
    ZINC000013540762    		 0 C10 H15 N2 O8 P InChI=1S/C10H15N2O8P/c1-5
    -3-12(10(15)11-8(5)14)9-7
    (13)2-6(20-9)4-19-21(16,1
    7)18/h3,6-7,9,13H,2,4H2,1
    H3,(H,11,14,15)(H2,16,17,
    18)/t6-,7+,9+/m0/s1;
    NZONAJJJGMXZKE-LKEWCRSYSA-N    		 CC1=CN([CH]2O[CH](CO[P](O)(O)=O)C[CH]2O)
    C(=O)NC1=O; CC1=CN([C@@H]2O[C@H](CO[P](O
    )(O)=O)C[C@H]2O)C(=O)NC1=O; CC1=CN(C(=O)
    NC1=O)C2C(CC(O2)COP(=O)(O)O)O; CC1=CN(C(
    =O)NC1=O)[C@H]2[C@@H](C[C@H](O2)COP(=O)(
    O)O)O; N2(C1C(CC(O1)COP(O)(O)=O)O)C(=O)N
    C(C(=C2)C)=O    		 3'-deoxy-5-methyluridine 5'-(dihydrogen phosphate)
    7886
    6F8
    ZINC000017158175    		 1 C21 H32 O2 InChI=1S/C21H32O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-16-19-17-15-18-20(22)21
    (19)23/h4-5,7-8,15,17-18,
    22-23H,2-3,6,9-14,16H2,1H
    3/b5-4-,8-7-;
    RMTXUPIIESNLPW-UTOQUPLUSA-N    		 CCC[C@H]=[C@H]C[C@H]=[C@H]CCCCCCCc1cccc(
    c1O)O; CCCC=CCC=CCCCCCCCc1cccc(c1O)O; CC
    CC=CCC=CCCCCCCCc1cccc(O)c1O; CCC/C=C\C/C
    =C\CCCCCCCc1cccc(c1O)O; CCC\C=C/C\C=C/CC
    CCCCCc1cccc(O)c1O    		 3-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,2-diol
    7887
    6F9
    CHEMBL3927642    		 1 C27 H35 N3 O5 InChI=1S/C27H35N3O5/c1-5-
    25(31)30-9-10-35-26-20(16
    -30)11-18(19-12-22(33-3)1
    5-23(13-19)34-4)14-24(26)
    27(32)28-21-7-6-8-29(2)17
    -21/h11-15,21H,5-10,16-17
    H2,1-4H3,(H,28,32)/t21-/m
    0/s1;
    CUJLWYCUPPPASA-NRFANRHFSA-N    		 CCC(=O)N1CCOc2c(cc(cc2C(=O)N[C@H]3CCCN(C
    3)C)c4cc(cc(c4)OC)OC)C1; CCC(=O)N1CCOc2c
    (C1)cc(cc2C(=O)N[C@H]3CCCN(C)C3)c4cc(OC)
    cc(OC)c4; CCC(=O)N1CCOc2c(cc(cc2C(=O)NC3
    CCCN(C3)C)c4cc(cc(c4)OC)OC)C1; CCC(=O)N1
    CCOc2c(C1)cc(cc2C(=O)N[CH]3CCCN(C)C3)c4c
    c(OC)cc(OC)c4; O(c4cc(cc(c1cc3c(c(c1)C(N
    C2CN(C)CCC2)=O)OCCN(C3)C(=O)CC)c4)OC)C    		 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
    7888
    6FA
    DB02654
    ZINC000085587514    		 8 C27 H33 N9 O16 P2 InChI=1S/C27H33N9O16P2/c1
    -9-3-11-15(18(39)10(9)2)3
    2-17-24(33-27(44)34-25(17
    )43)35(11)4-12(37)19(40)1
    3(38)5-49-53(45,46)52-54(
    47,48)50-6-14-20(41)21(42
    )26(51-14)36-8-31-16-22(2
    8)29-7-30-23(16)36/h3,7-8
    ,12-14,19-21,26,37-42H,4-
    6H2,1-2H3,(H,45,46)(H,47,
    48)(H2,28,29,30)(H,34,43,
    44)/t12-,13+,14+,19-,20+,
    21+,26+/m0/s1;
    BJSUUWFQAMLNKU-OKXKTURISA-N    		 Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=
    O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)
    n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)C6=Nc2c(
    O)c1C; Cc1cc2c(c(c1C)O)N=C3C(=O)NC(=O)N=
    C3N2C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)
    O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H]
    (O4)n5cnc6c5ncnc6N)O)O)O)O)O; O=C2C3=Nc1
    c(cc(c(c1O)C)C)N(C3=NC(=O)N2)CC(O)C(O)C(
    O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc
    45)N)C(O)C6O; Cc1cc2c(c(c1C)O)N=C3C(=O)N
    C(=O)N=C3N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC
    4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O; Cc1c
    c2N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=
    O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@
    @H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)C6
    =Nc2c(O)c1C    		 6-HYDROXY-FLAVIN-ADENINE DINUCLEOTIDE
    7889
    6FB
    CHEMBL3823505
    ZINC000584904716    		 4 C11 H8 N4 InChI=1S/C11H8N4/c12-11-1
    4-6-9-3-8-5-13-2-1-7(8)4-
    10(9)15-11/h1-6H,(H2,12,1
    4,15);
    HTMYPIWEXZOFDM-UHFFFAOYSA-N    		 c2c1cnc(N)nc1cc3c2cncc3; Nc1ncc2cc3cnccc
    3cc2n1; c1cncc2c1cc3c(c2)cnc(n3)N    		 pyrido[3,4-g]quinazolin-2-amine
    7890
    6FC
    ZINC000263621009    		 0 C10 H15 F3 N3 O7 P S InChI=1S/C10H15F3N3O7PS/c
    11-10(12,13)25-7-6(17)4(3
    -22-24(19,20)21)23-8(7)16
    -2-1-5(14)15-9(16)18/h1-2
    ,4,6-8,17,19-21,24H,3H2,(
    H2,14,15,18)/t4-,6-,7-,8-
    /m1/s1;
    RXIZMKBDEBXDBO-XVFCMESISA-N    		 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[PH](O)
    (O)O)[C@@H](O)[C@H]2SC(F)(F)F; FC(F)(F)S
    C2C(O)C(OC2N1C(=O)N=C(N)C=C1)COP(O)(O)O;
    C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(O)(O)O)
    O)SC(F)(F)F; C1=CN(C(=O)N=C1N)[C@H]2[C@@
    H]([C@@H]([C@H](O2)COP(O)(O)O)O)SC(F)(F)
    F; NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[PH](O)
    (O)O)[CH](O)[CH]2SC(F)(F)F    		 2'-trifluoromethylthio-2'-deoxycytidine
    7891
    6FD
    CHEMBL3823483
    ZINC000584904811    		 3 C11 H9 N5 InChI=1S/C11H9N5/c12-9-8-
    1-2-14-4-6(8)3-7-5-15-11(
    13)16-10(7)9/h1-5H,12H2,(
    H2,13,15,16);
    PQAQQDCVZZTPPJ-UHFFFAOYSA-N    		 c1cncc2c1c(c3c(c2)cnc(n3)N)N; Nc1ncc2cc3
    cnccc3c(N)c2n1; c2c1cnc(N)nc1c(c3c2cncc3
    )N    		 pyrido[3,4-g]quinazoline-2,10-diamine
    7892
    6FE    		 12 C24 H28 N2 O InChI=1S/C24H28N2O/c1-25(
    2)21-12-6-18(7-13-21)24(2
    0-10-16-23(27-5)17-11-20)
    19-8-14-22(15-9-19)26(3)4
    /h6-17,21H,1-5H3/b24-18-/
    t21-/m0/s1;
    FEUHGUIYUWEJCH-JHGYQWQCSA-N    		 CN(C)c1ccc(cc1)C(=C2C=CC(C=C2)N(C)C)c3cc
    c(cc3)OC; COc1ccc(cc1)[C](=[C]2C=C[CH](C
    =C2)N(C)C)c3ccc(cc3)N(C)C; COc1ccc(cc1)[
    C](=[C@]2C=C[CH](C=C2)N(C)C)c3ccc(cc3)N(
    C)C    		 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methoxyphenyl)methyl]-N,N-dimethyl-aniline;
    MALACHITE GREEN DERIVATIVE MG-2P
    7893
    6FF
    CHEMBL3943106    		 2 C18 H19 F N4 O5 S InChI=1S/C18H19FN4O5S/c1-
    3-8-22(2)29(27,28)16-9-11
    (14(24)10-15(16)25)17-20-
    21-18(26)23(17)13-7-5-4-6
    -12(13)19/h4-7,9-10,24-25
    H,3,8H2,1-2H3,(H,21,26);
    NSUUJCLUFLXEHL-UHFFFAOYSA-N    		 c3(O)cc(c(C1=NNC(N1c2ccccc2F)=O)cc3S(=O)
    (=O)N(C)CCC)O; CCCN(C)[S](=O)(=O)c1cc(c(
    O)cc1O)C2=NNC(=O)N2c3ccccc3F; CCCN(C)S(=
    O)(=O)c1cc(c(cc1O)O)C2=NNC(=O)N2c3ccccc3
    F    		 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfonamide
    7894
    6FG    		 1 C11 H15 N O2 InChI=1S/C11H15NO2/c13-11
    (12-6-1-2-7-12)4-3-10-5-8
    -14-9-10/h5,8-9H,1-4,6-7H
    2;
    SGKPSOSDSZDXFD-UHFFFAOYSA-N    		 O=C(CCc1cocc1)N2CCCC2; c1cocc1CCC(=O)N2C
    CCC2; O=C(N1CCCC1)CCc2ccoc2    		 3-(furan-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
    7895
    6FH
    ZINC000002040419    		 0 C9 H18 O2 InChI=1S/C9H18O2/c1-3-8(2
    )6-4-5-7-9(10)11/h8H,3-7H
    2,1-2H3,(H,10,11)/t8-/m0/
    s1;
    GPOPHQSTNHUENT-QMMMGPOBSA-N    		 CC[C@H](C)CCCCC(=O)O; CC[CH](C)CCCCC(O)=
    O; CC[C@H](C)CCCCC(O)=O; CCC(C)CCCCC(=O)
    O    		 (6~{S})-6-methyloctanoic acid
    7896
    6FI    		 1 C17 H24 N4 O3 S InChI=1S/C17H24N4O3S/c1-1
    8-16-12-15(19-17(20-16)25
    (4,22)23)13-6-8-14(9-7-13
    )24-11-5-10-21(2)3/h6-9,1
    2H,5,10-11H2,1-4H3,(H,18,
    19,20);
    YBXAQIKRNSWPHA-UHFFFAOYSA-N    		 CNc1cc(nc(n1)S(=O)(=O)C)c2ccc(cc2)OCCCN(
    C)C; CNc1cc(nc(n1)[S](C)(=O)=O)c2ccc(OCC
    CN(C)C)cc2    		 6-[4-[3-(dimethylamino)propoxy]phenyl]-N-methyl-2-methylsulfonyl-pyrimidin-4-amine
    7897
    6FJ
    CHEMBL3943099    		 2 C21 H17 F N4 O5 InChI=1S/C21H17FN4O5/c1-2
    5(11-12-5-4-8-31-12)20(29
    )14-9-13(17(27)10-18(14)2
    8)19-23-24-21(30)26(19)16
    -7-3-2-6-15(16)22/h2-10,2
    7-28H,11H2,1H3,(H,24,30);
    PAVRUOXGJYRCJO-UHFFFAOYSA-N    		 c1cccc(c1N4C(c3c(cc(O)c(C(=O)N(Cc2ccco2)
    C)c3)O)=NNC4=O)F; CN(Cc1ccco1)C(=O)c2cc(
    c(cc2O)O)C3=NNC(=O)N3c4ccccc4F; CN(Cc1oc
    cc1)C(=O)c2cc(c(O)cc2O)C3=NNC(=O)N3c4ccc
    cc4F    		 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide
    7898
    6FK
    ZINC000584904701    		 0 C18 H21 N6 O8 P InChI=1S/C18H21N6O8P/c1-9
    (25)23(10-5-3-2-4-6-10)18
    -20-14-15(21-17(19)22-16(
    14)27)24(18)13-7-11(26)12
    (32-13)8-31-33(28,29)30/h
    2-6,11-13,26H,7-8H2,1H3,(
    H2,28,29,30)(H3,19,21,22,
    27)/t11-,12+,13+/m0/s1;
    FWJWVOKTDMVYNP-YNEHKIRRSA-N    		 CC(=O)N(c1ccccc1)c2nc3c(n2C4CC(C(O4)COP(
    =O)(O)O)O)NC(=NC3=O)N; CC(=O)N(c1ccccc1)
    c2nc3c(n2[C@H]4C[C@@H]([C@H](O4)COP(=O)(
    O)O)O)NC(=NC3=O)N; CC(=O)N(c1ccccc1)c2nc
    3C(=O)N=C(N)Nc3n2[CH]4C[CH](O)[CH](CO[P]
    (O)(O)=O)O4; CC(=O)N(c1ccccc1)c2nc3C(=O)
    N=C(N)Nc3n2[C@H]4C[C@H](O)[C@@H](CO[P](O
    )(O)=O)O4    		 [(2~{R},3~{S},5~{R})-5-[2-azanyl-8-[ethanoyl(phenyl)amino]-6-oxidanylidene-3~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    7899
    6FL
    ZINC000002560328    		 0 C6 H7 F6 N O2 InChI=1S/C6H7F6NO2/c7-5(8
    ,9)3(6(10,11)12)1-2(13)4(
    14)15/h2-3H,1,13H2,(H,14,
    15)/t2-/m0/s1;
    MNZLMQYCEWHPPS-REOHCLBHSA-N    		 FC(F)(F)C(CC(N)C(=O)O)C(F)(F)F; C([C@@H]
    (C(=O)O)N)C(C(F)(F)F)C(F)(F)F; N[CH](CC(
    C(F)(F)F)C(F)(F)F)C(O)=O; N[C@@H](CC(C(F
    )(F)F)C(F)(F)F)C(O)=O; C(C(C(=O)O)N)C(C(
    F)(F)F)C(F)(F)F    		 5,5,5,5',5',5'-hexafluoro-L-leucine
    7900
    6FM
    ZINC000584904743    		 4 C12 H13 F N5 O6 P InChI=1S/C12H13FN5O6P/c1-
    2-12(4-23-25(20,21)22)6(1
    9)3-7(24-12)18-5-15-8-9(1
    4)16-11(13)17-10(8)18/h1,
    5-7,19H,3-4H2,(H2,14,16,1
    7)(H2,20,21,22)/t6-,7+,12
    +/m0/s1;
    MAIQRKKYFLNZMS-QRPMWFLTSA-N    		 C#CC1(C(CC(O1)n2cnc3c2nc(nc3N)F)O)COP(=O
    )(O)O; C#C[C@]1([C@H](C[C@@H](O1)n2cnc3c
    2nc(nc3N)F)O)COP(=O)(O)O; c21n(cnc1c(nc(
    n2)F)N)C3CC(C(C#C)(O3)COP(O)(=O)O)O; Nc1
    nc(F)nc2n(cnc12)[C@H]3C[C@H](O)[C@@](CO[
    P](O)(O)=O)(O3)C#C; Nc1nc(F)nc2n(cnc12)[
    CH]3C[CH](O)[C](CO[P](O)(O)=O)(O3)C#C    		 2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(dihydrogen phosphate)
    7901
    6FN
    CHEMBL518606
    ZINC000042877555    		 1 C12 H15 F N5 O12 P3 InChI=1S/C12H15FN5O12P3/c
    1-2-12(4-27-32(23,24)30-3
    3(25,26)29-31(20,21)22)6(
    19)3-7(28-12)18-5-15-8-9(
    14)16-11(13)17-10(8)18/h1
    ,5-7,19H,3-4H2,(H,23,24)(
    H,25,26)(H2,14,16,17)(H2,
    20,21,22)/t6-,7+,12+/m0/s
    1;
    BUMPFXRZUYYODO-QRPMWFLTSA-N    		 C#C[C@]1([C@H](C[C@@H](O1)n2cnc3c2nc(nc3
    N)F)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O; c21
    n(cnc1c(nc(n2)F)N)C3CC(C(COP(O)(OP(=O)(O
    )OP(O)(O)=O)=O)(C#C)O3)O; Nc1nc(F)nc2n(c
    nc12)[CH]3C[CH](O)[C](CO[P](O)(=O)O[P](O
    )(=O)O[P](O)(O)=O)(O3)C#C; Nc1nc(F)nc2n(
    cnc12)[C@H]3C[C@H](O)[C@@](CO[P](O)(=O)O
    [P](O)(=O)O[P](O)(O)=O)(O3)C#C; C#CC1(C(
    CC(O1)n2cnc3c2nc(nc3N)F)O)COP(=O)(O)OP(=
    O)(O)OP(=O)(O)O    		 2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(tetrahydrogen triphosphate)
    7902
    6FP
    CHEMBL3314206
    ZINC000013525580    		 4 C7 H5 N5 O2 InChI=1S/C7H5N5O2/c8-7-11
    -5-4(6(14)12-7)10-3(2-13)
    1-9-5/h1-2H,(H3,8,9,11,12
    ,14);
    LLJAQDVNMGLRBD-UHFFFAOYSA-N    		 NC1=Nc2ncc(C=O)nc2C(=O)N1; O=Cc2nc1c(N=C
    (N)NC1=O)nc2; c1c(nc2c(n1)N=C(NC2=O)N)C=
    O    		 2-amino-4-oxo-3,4-dihydropteridine-6-carbaldehyde;
    6-formylpterin
    7903
    6FQ
    CHEMBL2420480
    ZINC000096282687    		 3 C19 H10 N8 O2 InChI=1S/C19H10N8O2/c20-9
    -10-4-5-11-8-14-17(21-19(
    29)22-18(14)28)27(15(11)6
    -10)13-3-1-2-12(7-13)16-2
    3-25-26-24-16/h1-8H,(H,22
    ,28,29)(H,23,24,25,26);
    NDVGJTJBERLSGL-UHFFFAOYSA-N    		 c1cc(cc(c1)N2c3cc(ccc3C=C4C2=NC(=O)NC4=O
    )C#N)c5[nH]nnn5; O=C1NC(=O)C2=Cc3ccc(cc3
    N(c4cccc(c4)c5[nH]nnn5)C2=N1)C#N; N2C(N=
    C1N(c3cc(C#N)ccc3C=C1C2=O)c5cc(c4nnnn4)c
    cc5)=O    		 2,4-dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile
    7904
    6FR    		 1 C11 H21 N O2 S InChI=1S/C11H21NO2S/c13-1
    5(14,12-8-3-4-9-12)10-7-1
    1-5-1-2-6-11/h11H,1-10H2;
    UAJGQMZYCCWBAX-UHFFFAOYSA-N    		 C1CCC(C1)CCS(=O)(=O)N2CCCC2; O=S(CCC1CCC
    C1)(=O)N2CCCC2; O=[S](=O)(CCC1CCCC1)N2CC
    CC2    		 1-[(2-cyclopentylethyl)sulfonyl]pyrrolidine
    7905
    6FS
    CHEMBL1241855
    DB12146
    ZINC000003942646    		 6 C21 H25 N O8 S InChI=1S/C21H25NO8S/c1-27
    -15-10-19(29-3)16(20(11-1
    5)30-4)7-8-31(25,26)13-14
    -5-6-18(28-2)17(9-14)22-1
    2-21(23)24/h5-11,22H,12-1
    3H2,1-4H3,(H,23,24)/b8-7+;
    OWBFCJROIKNMGD-BQYQJAHWSA-N    		 COc1ccc(cc1NCC(=O)O)CS(=O)(=O)C=Cc2c(cc(
    cc2OC)OC)OC; COc1cc(OC)c(\C=C\[S](=O)(=O
    )Cc2ccc(OC)c(NCC(O)=O)c2)c(OC)c1; COc1cc
    c(cc1NCC(=O)O)CS(=O)(=O)/C=C/c2c(cc(cc2O
    C)OC)OC; COc1cc(OC)c(C=C[S](=O)(=O)Cc2cc
    c(OC)c(NCC(O)=O)c2)c(OC)c1; c1c(cc(c(c1O
    C)\C=C\S(Cc2ccc(c(c2)NCC(O)=O)OC)(=O)=O)
    OC)OC    		 N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine
    7906
    6FT
    CHEMBL3818057
    ZINC000584904720    		 1 C19 H16 N2 O6 S InChI=1S/C19H16N2O6S/c20-
    28(26,27)15-7-5-14(6-8-15
    )13-3-1-12(2-4-13)9-21-10
    -16(19(24)25)18(23)17(22)
    11-21/h1-8,10-11,22H,9H2,
    (H,24,25)(H2,20,26,27);
    ITQGYJSLTCSCLX-UHFFFAOYSA-N    		 c1cc(ccc1CN2C=C(C(=O)C(=C2)O)C(=O)O)c3cc
    c(cc3)S(=O)(=O)N; N[S](=O)(=O)c1ccc(cc1)
    c2ccc(CN3C=C(O)C(=O)C(=C3)C(O)=O)cc2; O=
    C1C(=CN(C=C1C(O)=O)Cc2ccc(cc2)c3ccc(cc3)
    S(N)(=O)=O)O    		 5-hydroxy-4-oxo-1-[(4'-sulfamoyl[1,1'-biphenyl]-4-yl)methyl]-1,4-dihydropyridine-3-carboxylic acid
    7907
    6FU
    ZINC000263620522    		 0 C10 H14 F3 N2 O8 P S InChI=1S/C10H14F3N2O8PS/c
    11-10(12,13)25-7-6(17)4(3
    -22-24(19,20)21)23-8(7)15
    -2-1-5(16)14-9(15)18/h1-2
    ,4,6-8,17,19-21,24H,3H2,(
    H,14,16,18)/t4-,6-,7-,8-/
    m1/s1;
    HQACHJYAMJCNIP-XVFCMESISA-N    		 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@
    H](O2)COP(O)(O)O)O)SC(F)(F)F; O[CH]1[CH]
    (CO[PH](O)(O)O)O[CH]([CH]1SC(F)(F)F)N2C=
    CC(=O)NC2=O; C1=CN(C(=O)NC1=O)C2C(C(C(O2
    )COP(O)(O)O)O)SC(F)(F)F; O[C@@H]1[C@@H](
    CO[PH](O)(O)O)O[C@H]([C@@H]1SC(F)(F)F)N2
    C=CC(=O)NC2=O; FC(F)(F)SC2C(O)C(OC2N1C(=
    O)NC(=O)C=C1)COP(O)(O)O    		 2'-trifluoromethylthio-2'-deoxyuridine
    7908
    6FV
    CHEMBL2420465
    ZINC000096282702    		 2 C18 H10 N4 O3 InChI=1S/C18H10N4O3/c19-9
    -10-1-2-11-8-14-16(20-18(
    25)21-17(14)24)22(15(11)7
    -10)12-3-5-13(23)6-4-12/h
    1-8,23H,(H,21,24,25);
    JAOMIQIQBBRLQX-UHFFFAOYSA-N    		 Oc1ccc(cc1)N2c3cc(ccc3C=C4C(=O)NC(=O)N=C
    24)C#N; c1cc(ccc1N2c3cc(ccc3C=C4C2=NC(=O
    )NC4=O)C#N)O; N3C(C2=Cc4c(N(c1ccc(cc1)O)
    C2=NC3=O)cc(cc4)C#N)=O    		 10-(4-hydroxyphenyl)-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile
    7909
    6FW
    CHEMBL230446
    ZINC000028711406    		 4 C16 H15 Cl N5 O7 P S InChI=1S/C16H15ClN5O7PS/c
    17-6-1-3-7(4-2-6)31-16-19
    -9-12(20-15(18)21-13(9)24
    )22(16)14-10(23)11-8(28-1
    4)5-27-30(25,26)29-11/h1-
    4,8,10-11,14,23H,5H2,(H,2
    5,26)(H3,18,20,21,24)/t8-
    ,10-,11-,14-/m1/s1;
    ZDJHIEHUVPCEDK-IDTAVKCVSA-N    		 c1cc(ccc1Sc2nc3c(n2[C@H]4[C@@H]([C@H]5[C
    @H](O4)COP(=O)(O5)O)O)NC(=NC3=O)N)Cl; NC
    1=NC(=O)c2nc(Sc3ccc(Cl)cc3)n([CH]4O[CH]5
    CO[P](O)(=O)O[CH]5[CH]4O)c2N1; C1(N=C(N)
    Nc2n(c(nc12)Sc3ccc(Cl)cc3)C5C(C4C(COP(=O
    )(O)O4)O5)O)=O; c1cc(ccc1Sc2nc3c(n2C4C(C
    5C(O4)COP(=O)(O5)O)O)NC(=NC3=O)N)Cl; NC1
    =NC(=O)c2nc(Sc3ccc(Cl)cc3)n([C@@H]4O[C@@
    H]5CO[P](O)(=O)O[C@H]5[C@H]4O)c2N1    		 2-amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one
    7910
    6FX
    ZINC000584904684    		 2 C14 H10 N2 O4 InChI=1S/C14H10N2O4/c1-19
    -14(18)9-4-8(6-15-7-9)12-
    5-10-11(20-12)2-3-16-13(1
    0)17/h2-7H,1H3,(H,16,17);
    CKTWBGKZILYBCF-UHFFFAOYSA-N    		 COC(=O)c1cncc(c1)c2oc3C=CNC(=O)c3c2; COC
    (=O)c1cc(cnc1)c2cc3c(o2)C=CNC3=O    		 methyl 5-(4-oxidanylidene-5~{H}-furo[3,2-c]pyridin-2-yl)pyridine-3-carboxylate;
    methyl 5-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)nicotinate
    7911
    6FY
    ZINC000584904992    		 2 C10 H19 N2 O7 P InChI=1S/C10H19N2O7P/c1-2
    -7(9(15)12-5-8(13)14)19-2
    0(18)4-3-6(11)10(16)17/h6
    -7,20H,2-5,11H2,1H3,(H,12
    ,15)(H,13,14)(H,16,17)/t6
    -,7+/m0/s1;
    ZHBIUULHWXYKFH-NKWVEPMBSA-N    		 CCC(C(=O)NCC(=O)O)OP(=O)CCC(C(=O)O)N; CC
    [C@@H](O[P@H](=O)CC[C@H](N)C(O)=O)C(=O)N
    CC(O)=O; CC[C@H](C(=O)NCC(=O)O)O[P@H](=O
    )CC[C@@H](C(=O)O)N; CC[CH](O[PH](=O)CC[C
    H](N)C(O)=O)C(=O)NCC(O)=O    		 (2~{S})-2-azanyl-4-[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-butan-2-yl]oxyphosphonoyl-butanoic acid
    7912
    6FZ
    CHEMBL81558
    ZINC000000337835    		 2 C10 H10 O2 InChI=1S/C10H10O2/c11-10(
    12)9-5-7-3-1-2-4-8(7)6-9/
    h1-4,9H,5-6H2,(H,11,12);
    XUDCMQBOWOLYCF-UHFFFAOYSA-N    		 c2cc1CC(Cc1cc2)C(=O)O; OC(=O)C1Cc2ccccc2
    C1; c1ccc2c(c1)CC(C2)C(=O)O    		 2,3-dihydro-1H-indene-2-carboxylic acid
    7913
    6G0    		 4 C11 H20 N5 O17 P4 InChI=1S/C11H19N5O17P4/c1
    -15-3-16(8-5(15)9(19)14-1
    1(12)13-8)10-7(18)6(17)4(
    30-10)2-29-35(23,24)32-37
    (27,28)33-36(25,26)31-34(
    20,21)22/h3-4,6-7,10,17-1
    8H,2H2,1H3,(H7-,12,13,14,
    19,20,21,22,23,24,25,26,2
    7,28)/p+1/t4-,6-,7-,10-/m
    1/s1;
    ICYVMAXYRWTAKS-KQYNXXCUSA-O    		 C2(=Nc1n(c[n+](c1C(N2)=O)C)C3OC(COP(OP(O
    P(OP(=O)(O)O)(=O)O)(=O)O)(O)=O)C(C3O)O)N
    ; C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)
    COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
    )O; C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@
    @H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O
    P(=O)(O)OP(=O)(O)O)O)O; C[n+]1cn([CH]2O[
    CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[
    P](O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c
    13; C[n+]1cn([C@@H]2O[C@H](CO[P](O)(=O)O
    [P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H]
    (O)[C@H]2O)c3N=C(N)NC(=O)c13    		 5'-O-[(R)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]-7-methylguanosine
    7914
    6G1
    CHEMBL4457622    		 1 C20 H25 N3 O3 S InChI=1S/C20H25N3O3S/c24-
    20(16-5-2-1-3-6-16)22-11-
    13-23(14-12-22)27(25,26)1
    9-8-4-7-17-15-21-10-9-18(
    17)19/h4,7-10,15-16H,1-3,
    5-6,11-14H2;
    RQGSIJUNMAAIRB-UHFFFAOYSA-N    		 O=C(C1CCCCC1)N2CCN(CC2)[S](=O)(=O)c3cccc
    4cnccc34; C1CN(CCN1C(=O)C2CCCCC2)S(=O)(=
    O)c4c3ccncc3ccc4; c1cc2cnccc2c(c1)S(=O)(
    =O)N3CCN(CC3)C(=O)C4CCCCC4    		 cyclohexyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone
    7915
    6G2
    CHEMBL4749141
    ZINC000584904715    		 1 C19 H21 N5 O S InChI=1S/C19H21N5OS/c20-1
    8-16(25-12-13-1-5-21-6-2-
    13)9-15(10-23-18)17-11-24
    -19(26-17)14-3-7-22-8-4-1
    4/h1-2,5-6,9-11,14,22H,3-
    4,7-8,12H2,(H2,20,23);
    HSEGDFMLRPWOHH-UHFFFAOYSA-N    		 Nc1ncc(cc1OCc2ccncc2)c3sc(nc3)C4CCNCC4;
    c1cnccc1COc2cc(cnc2N)c3cnc(s3)C4CCNCC4;
    c1(ncc(cc1OCc2ccncc2)c3sc(nc3)C4CCNCC4)N    		 5-[2-(piperidin-4-yl)-1,3-thiazol-5-yl]-3-[(pyridin-4-yl)methoxy]pyridin-2-amine
    7916
    6G3
    CHEMBL4471573    		 2 C27 H23 F3 N6 O InChI=1S/C27H23F3N6O/c1-1
    5(2)25-35-22(23-24(31)32-
    12-13-36(23)25)20-10-11-2
    1(19-9-4-3-8-18(19)20)34-
    26(37)33-17-7-5-6-16(14-1
    7)27(28,29)30/h3-15H,1-2H
    3,(H2,31,32)(H2,33,34,37);
    MEJKZYOOTMLMBA-UHFFFAOYSA-N    		 CC(C)c1nc(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)
    F)c4ccccc24)c5n1ccnc5N; c2nc(c1c(nc(C(C)
    C)n1c2)c3ccc(c4ccccc34)NC(Nc5cc(ccc5)C(F
    )(F)F)=O)N; CC(C)c1nc(c2n1ccnc2N)c3ccc(c
    4c3cccc4)NC(=O)Nc5cccc(c5)C(F)(F)F    		 N-{4-[8-amino-3-(propan-2-yl)imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl}-N'-[3-(trifluoromethyl)phenyl]urea
    7917
    6G4    		 0 C15 H28 N2 O4 InChI=1S/C15H28N2O4/c1-2-
    3-4-7-12(18)9-10-14(19)17
    -11-6-5-8-13(16)15(20)21/
    h13H,2-11,16H2,1H3,(H,17,
    19)(H,20,21)/t13-/m0/s1;
    DRLGGTGYYIGHGQ-ZDUSSCGKSA-N    		 CCCCCC(=O)CCC(=O)NCCCCC(C(=O)O)N; CCCCCC
    (=O)CCC(=O)NCCCC[C@H](N)C(O)=O; CCCCCC(=
    O)CCC(=O)NCCCC[CH](N)C(O)=O; CCCCCC(=O)C
    CC(=O)NCCCC[C@@H](C(=O)O)N    		 4-oxononanoyl lysine;
    Nepsilon
    7918
    6G5
    ZINC000013386789    		 2 C11 H11 Cl N2 O2 InChI=1S/C11H11ClN2O2/c12
    -7-2-1-3-9-10(7)6(5-14-9)
    4-8(13)11(15)16/h1-3,5,8,
    14H,4,13H2,(H,15,16)/t8-/
    m0/s1;
    NRTHKYABOMUPSC-QMMMGPOBSA-N    		 c1cc2c(c(c1)Cl)c(c[nH]2)C[C@@H](C(=O)O)N
    ; N[C@@H](Cc1c[nH]c2cccc(Cl)c12)C(O)=O;
    N[CH](Cc1c[nH]c2cccc(Cl)c12)C(O)=O; c1cc
    2c(c(c1)Cl)c(c[nH]2)CC(C(=O)O)N; O=C(O)C
    (N)Cc1c[NH]c2cccc(Cl)c21    		 4-chloro-L-tryptophan
    7919
    6G6    		 2 C13 H21 Cl2 N5 O16 P4 InChI=1S/C13H21Cl2N5O16P4
    /c1-19-4-20(9-6(19)10(22)
    18-12(16)17-9)11-8(32-2)7
    (21)5(34-11)3-33-40(30,31
    )36-38(25,26)13(14,15)37(
    23,24)35-39(27,28)29/h4-5
    ,7-8,11,21H,3H2,1-2H3,(H7
    -,16,17,18,22,23,24,25,26
    ,27,28,29,30,31)/t5-,7-,8
    -,11-/m1/s1;
    ULCNCADMRQHHSX-IOSLPCCCSA-N    		 C[n+]1cn(c2c1c(nc(n2)N)[O-])[C@H]3[C@@H]
    ([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(P(=O
    )(O)OP(=O)(O)O)(Cl)Cl)O)O)OC; C[n+]1cn(c
    2c1c(nc(n2)N)[O-])C3C(C(C(O3)COP(=O)(O)O
    P(=O)(C(P(=O)(O)OP(=O)(O)O)(Cl)Cl)O)O)OC
    ; OP(=O)(O)OP(C(Cl)(Cl)P(O)(=O)OP(O)(=O)
    OCC1OC(C(C1O)OC)n2c[n+](C)c3c2nc(N)nc3[O
    -])(O)=O; CO[CH]1[CH](O)[CH](CO[P](O)(=O
    )O[P](O)(=O)C(Cl)(Cl)[P](O)(=O)O[P](O)(O
    )=O)O[CH]1n2c[n+](C)c3c([O-])nc(N)nc23;
    CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[P]
    (O)(=O)C(Cl)(Cl)[P](O)(=O)O[P](O)(O)=O)O
    [C@H]1n2c[n+](C)c3c([O-])nc(N)nc23    		 2-amino-9-{5-O-[(R)-{[(S)-{dichloro[(R)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-O-methyl-beta-D-ribofuranosyl}-7-methyl-9H-purin-7-ium-6-olate
    7920
    6G7
    CHEMBL3895370    		 1 C14 H10 F N3 O3 InChI=1S/C14H10FN3O3/c15-
    10-3-1-2-4-11(10)18-13(16
    -17-14(18)21)9-6-5-8(19)7
    -12(9)20/h1-7,19-20H,(H,1
    7,21);
    CMOWBCZHKWQARR-UHFFFAOYSA-N    		 c3(cc(O)c(C=1N(C(=O)NN=1)c2c(F)cccc2)cc3
    )O; c1ccc(c(c1)N2C(=NNC2=O)c3ccc(cc3O)O)
    F; Oc1ccc(c(O)c1)C2=NNC(=O)N2c3ccccc3F    		 5-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
    7921
    6G8    		 1 C35 H42 F N5 O4 InChI=1S/C35H42FN5O4/c1-2
    3-16-25(5-2-24-3-6-26(7-4
    -24)21-40-12-14-45-15-13-
    40)8-11-31(23)33(42)38-20
    -30-18-29(22-41(30)35(44)
    27-9-10-27)39-34(43)32-17
    -28(36)19-37-32/h3-4,6-8,
    11,16,27-30,32,37H,9-10,1
    2-15,17-22H2,1H3,(H,38,42
    )(H,39,43)/t28-,29+,30+,3
    2-/m0/s1;
    VANITAVOZBNWHX-TWXNZYBRSA-N    		 Cc1cc(ccc1C(=O)NC[C@H]2C[C@H](CN2C(=O)C3
    CC3)NC(=O)[C@@H]4C[C@@H](CN4)F)C#Cc5ccc(
    cc5)CN6CCOCC6; Cc1cc(ccc1C(=O)NCC2CC(CN2
    C(=O)C3CC3)NC(=O)C4CC(CN4)F)C#Cc5ccc(cc5
    )CN6CCOCC6; Cc1cc(ccc1C(=O)NC[C@H]2C[C@H
    ](CN2C(=O)C3CC3)NC(=O)[C@@H]4C[C@H](F)CN
    4)C#Cc5ccc(CN6CCOCC6)cc5; Cc1cc(ccc1C(=O
    )NC[CH]2C[CH](CN2C(=O)C3CC3)NC(=O)[CH]4C
    [CH](F)CN4)C#Cc5ccc(CN6CCOCC6)cc5    		 (2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[2-methyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
    7922
    6G9
    CHEMBL3908487
    ZINC000584904990    		 1 C14 H8 Br2 N4 O4 S InChI=1S/C14H8Br2N4O4S/c1
    5-6-4-8(18-10(6)16)11(21)
    20-14-19-7-2-1-5(3-9(7)25
    -14)17-12(22)13(23)24/h1-
    4,18H,(H,17,22)(H,23,24)(
    H,19,20,21);
    ZDVZBRWEKLWNNU-UHFFFAOYSA-N    		 c1cc2c(cc1NC(=O)C(=O)O)sc(n2)NC(=O)c3cc(
    c([nH]3)Br)Br; OC(=O)C(=O)Nc1ccc2nc(NC(=
    O)c3[nH]c(Br)c(Br)c3)sc2c1    		 2-[[2-[[4,5-bis(bromanyl)-1~{H}-pyrrol-2-yl]carbonylamino]-1,3-benzothiazol-6-yl]amino]-2-oxidanylidene-ethanoic acid
    7923
    6GA
    ZINC000095576973    		 2 C17 H17 F N2 O3 InChI=1S/C17H17FN2O3/c18-
    14-8-6-12(7-9-14)10-15(17
    (22)20-23)16(21)19-11-13-
    4-2-1-3-5-13/h1-9,15,23H,
    10-11H2,(H,19,21)(H,20,22
    )/t15-/m0/s1;
    UBULRDFJXZRBJH-HNNXBMFYSA-N    		 O=C(NCc1ccccc1)C(C(=O)NO)Cc2ccc(cc2)F; c
    1ccc(cc1)CNC(=O)[C@H](Cc2ccc(cc2)F)C(=O)
    NO; ONC(=O)[CH](Cc1ccc(F)cc1)C(=O)NCc2cc
    ccc2; ONC(=O)[C@@H](Cc1ccc(F)cc1)C(=O)NC
    c2ccccc2; c1ccc(cc1)CNC(=O)C(Cc2ccc(cc2)
    F)C(=O)NO    		 (2S)-N~1~-benzyl-2-[(4-fluorophenyl)methyl]-N~3~-hydroxypropanediamide
    7924
    6GB    		 0 C12 H23 O14 P InChI=1S/C12H23O14P/c13-5
    -3(25-11(19)9(17)7(5)15)1
    -23-12-10(18)8(16)6(14)4(
    26-12)2-24-27(20,21)22/h3
    -19H,1-2H2,(H2,20,21,22)/
    t3-,4-,5-,6-,7+,8+,9-,10-
    ,11-,12-/m1/s1;
    MPJUWDDYGSGMFC-LIZSDCNHSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)
    O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O
    2)COP(=O)(O)O)O)O)O; O[C@@H]1O[C@H](CO[C
    @@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]
    (O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O; C(C
    1C(C(C(C(O1)O)O)O)O)OC2C(C(C(C(O2)COP(=O
    )(O)O)O)O)O; O[CH]1O[CH](CO[CH]2O[CH](CO
    [P](O)(O)=O)[CH](O)[CH](O)[CH]2O)[CH](O)
    [CH](O)[CH]1O; O=P(O)(O)OCC2OC(OCC1OC(O)
    C(O)C(O)C1O)C(O)C(O)C2O    		 6-O-(6-O-phosphono-beta-D-glucopyranosyl)-beta-D-glucopyranose;
    gentiobiose 6-phosphate
    7925
    6GC
    CHEMBL3945793    		 2 C20 H21 F N4 O4 InChI=1S/C20H21FN4O4/c1-3
    -4-9-24(2)19(28)13-10-12(
    16(26)11-17(13)27)18-22-2
    3-20(29)25(18)15-8-6-5-7-
    14(15)21/h5-8,10-11,26-27
    H,3-4,9H2,1-2H3,(H,23,29);
    LRPFOJAUXAMOQR-UHFFFAOYSA-N    		 CCCCN(C)C(=O)c1cc(c(O)cc1O)C2=NNC(=O)N2c
    3ccccc3F; c1c(c(F)ccc1)N2C(=NNC2=O)c3c(c
    c(c(c3)C(N(C)CCCC)=O)O)O; CCCCN(C)C(=O)c
    1cc(c(cc1O)O)C2=NNC(=O)N2c3ccccc3F    		 N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide
    7926
    6GD
    CHEMBL3823499
    ZINC000140121291    		 2 C20 H19 F N4 O2 S InChI=1S/C20H19FN4O2S/c1-
    20(2,3)28(26,27)13-5-7-16
    -14(11-13)17(8-9-22-16)23
    -19-15-10-12(21)4-6-18(15
    )24-25-19/h4-11H,1-3H3,(H
    2,22,23,24,25);
    XLOGLWKOHPIJLV-UHFFFAOYSA-N    		 c3cc(cc4c(Nc1c2c(nn1)ccc(F)c2)ccnc34)S(C
    (C)(C)C)(=O)=O; CC(C)(C)S(=O)(=O)c1ccc2c
    (c1)c(ccn2)Nc3c4cc(ccc4n[nH]3)F; CC(C)(C
    )[S](=O)(=O)c1ccc2nccc(Nc3[nH]nc4ccc(F)c
    c34)c2c1    		 6-(tert-butylsulfonyl)-N-(5-fluoro-2H-indazol-3-yl)quinolin-4-amine
    7927
    6GE
    CHEMBL237347
    ZINC000001491556    		 2 C17 H16 N2 O3 S InChI=1S/C17H16N2O3S/c1-1
    1-3-4-12(20)9-17(11)19-16
    -7-8-18-15-6-5-13(10-14(1
    5)16)23(2,21)22/h3-10,20H
    ,1-2H3,(H,18,19);
    BVHZLDLRNBQWRF-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2ccnc3c2cc(cc3)S(=O)(=O)C)O;
    N(c2c1cc(ccc1ncc2)S(C)(=O)=O)c3cc(ccc3C
    )O; Cc1ccc(O)cc1Nc2ccnc3ccc(cc23)[S](C)(
    =O)=O    		 4-methyl-3-{[6-(methylsulfonyl)quinolin-4-yl]amino}phenol
    7928
    6GF
    ZINC000584904695    		 20 C23 H22 N6 O InChI=1S/C23H22N6O/c1-30-
    20-10-8-17(9-11-20)21-14-
    22(28-23(24)27-21)29(15-1
    8-6-2-4-12-25-18)16-19-7-
    3-5-13-26-19/h2-14H,15-16
    H2,1H3,(H2,24,27,28);
    FIGQTBBMNODYCB-UHFFFAOYSA-N    		 c4(N(Cc1ncccc1)Cc2ccccn2)cc(c3ccc(OC)cc3
    )nc(n4)N; COc1ccc(cc1)c2cc(nc(n2)N)N(Cc3
    ccccn3)Cc4ccccn4; COc1ccc(cc1)c2cc(nc(N)
    n2)N(Cc3ccccn3)Cc4ccccn4    		 6-(4-methoxyphenyl)-N~4~,N~4~-bis[(pyridin-2-yl)methyl]pyrimidine-2,4-diamine
    7929
    6GG
    CHEMBL4093959    		 14 C35 H33 Cl2 F N4 O5 InChI=1S/C35H33Cl2FN4O5/c
    36-24-9-5-22(6-10-24)20-4
    2-21-40-32(23-7-12-26(38)
    13-8-23)34(42)31-27-14-11
    -25(37)19-28(27)41-33(31)
    35(46)47-18-4-2-1-3-17-39
    -29(43)15-16-30(44)45/h5-
    14,19,21,41H,1-4,15-18,20
    H2,(H,39,43)(H,44,45);
    MEJMFPQUMDEAQP-UHFFFAOYSA-N    		 c1cc(ccc1Cn2cnc(c2c3c4ccc(cc4[nH]c3C(=O)
    OCCCCCCNC(=O)CCC(=O)O)Cl)c5ccc(cc5)F)Cl;
    OC(=O)CCC(=O)NCCCCCCOC(=O)c1[nH]c2cc(Cl
    )ccc2c1c3n(Cc4ccc(Cl)cc4)cnc3c5ccc(F)cc5
    ; O=C(O)CCC(NCCCCCCOC(c2nc1cc(Cl)ccc1c2c
    4n(Cc3ccc(Cl)cc3)cnc4c5ccc(F)cc5)=O)=O    		 4-({6-[(6-chloro-3-{1-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1H-imidazol-5-yl}-1H-indole-2-carbonyl)oxy]hexyl}amino)-4-oxobutanoic acid
    7930
    6GH
    CHEMBL4533770
    ZINC000584904704    		 20 C20 H18 N6 S InChI=1S/C20H18N6S/c21-20
    -24-18(15-7-10-27-14-15)1
    1-19(25-20)26(12-16-5-1-3
    -8-22-16)13-17-6-2-4-9-23
    -17/h1-11,14H,12-13H2,(H2
    ,21,24,25);
    GNKFSGIISAKKRV-UHFFFAOYSA-N    		 c1ccnc(c1)CN(Cc2ccccn2)c3cc(nc(n3)N)c4cc
    sc4; c4c(CN(c2cc(c1ccsc1)nc(n2)N)Cc3cccc
    n3)nccc4; Nc1nc(cc(n1)c2cscc2)N(Cc3ccccn
    3)Cc4ccccn4    		 N~4~,N~4~-bis[(pyridin-2-yl)methyl]-6-(thiophen-3-yl)pyrimidine-2,4-diamine
    7931
    6GI
    ZINC000012506425    		 1 C26 H23 N7 O3 InChI=1S/C26H23N7O3/c27-2
    5-30-24(33-20-13-22-21(34
    -10-3-11-35-22)12-19(20)2
    9-26(33)31-25)16-5-7-18(8
    -6-16)36-15-17-14-32-9-2-
    1-4-23(32)28-17/h1-2,4-9,
    12-14,24H,3,10-11,15H2,(H
    3,27,29,30,31)/t24-/m1/s1;
    YNNIPDFDZWDMRE-XMMPIXPASA-N    		 c1ccn2cc(nc2c1)COc3ccc(cc3)C4NC(=Nc5n4c6
    cc7c(cc6n5)OCCCO7)N; NC1=Nc2nc3cc4OCCCOc
    4cc3n2[CH](N1)c5ccc(OCc6cn7ccccc7n6)cc5;
    NC1=Nc2nc3cc4OCCCOc4cc3n2[C@@H](N1)c5cc
    c(OCc6cn7ccccc7n6)cc5    		 13-[4-({Imidazo[1,2-a]pyridin-2-yl}methoxy)phenyl]-4,8-dioxa-12,14,16,18-tetraazatetracyclo[9.7.0.0^{3,9}.0^{12,17}]octadeca-1(11),2,9,15,17-pentaen-15-amine
    7932
    6GJ
    ZINC000103529042    		 4 C11 H20 N2 O4 S InChI=1S/C11H20N2O4S/c1-2
    -3-4-12-11-13-6(5-18-11)7
    (14)8(15)9(16)10(13)17/h6
    -10,14-17H,2-5H2,1H3/b12-
    11+/t6-,7+,8+,9-,10+/m1/s
    1;
    FDVLRIHIZWQYRM-XDOBVOAZSA-N    		 CCCCN=C1N2C(CS1)C(C(C(C2O)O)O)O; CCCC/N=
    C/1\N2[C@H](CS1)[C@@H]([C@@H]([C@H]([C@@
    H]2O)O)O)O; N(=C1/SCC2N1C(O)C(O)C(O)C2O)
    \CCCC; CCCCN=C1SC[C@@H]2[C@H](O)[C@H](O)
    [C@@H](O)[C@H](O)N12; CCCCN=C1SC[CH]2[CH
    ](O)[CH](O)[CH](O)[CH](O)N12    		 (3E,5S,6R,7S,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol
    7933
    6GK
    CHEMBL4527740
    ZINC000584904673    		 20 C23 H22 N6 O InChI=1S/C23H22N6O/c1-30-
    21-11-3-2-10-19(21)20-14-
    22(28-23(24)27-20)29(15-1
    7-8-4-6-12-25-17)16-18-9-
    5-7-13-26-18/h2-14H,15-16
    H2,1H3,(H2,24,27,28);
    BOPSVMQMLOGQBG-UHFFFAOYSA-N    		 COc1ccccc1c2cc(nc(N)n2)N(Cc3ccccn3)Cc4cc
    ccn4; COc1ccccc1c2cc(nc(n2)N)N(Cc3ccccn3
    )Cc4ccccn4; c2(cc(c1c(OC)cccc1)nc(n2)N)N
    (Cc3ncccc3)Cc4ncccc4    		 6-(2-methoxyphenyl)-N~4~,N~4~-bis[(pyridin-2-yl)methyl]pyrimidine-2,4-diamine
    7934
    6GL    		 0 C5 H12 N O6 P InChI=1S/C5H12NO6P/c6-4(5
    (7)8)2-1-3-12-13(9,10)11/
    h4H,1-3,6H2,(H,7,8)(H2,9,
    10,11)/t4-/m0/s1;
    ANNFZPDDNFUKRM-BYPYZUCNSA-N    		 N[CH](CCCO[P](O)(O)=O)C(O)=O; O=C(O)C(N)
    CCCOP(=O)(O)O; C(CC(C(=O)O)N)COP(=O)(O)O
    ; N[C@@H](CCCO[P](O)(O)=O)C(O)=O; C(C[C@
    @H](C(=O)O)N)COP(=O)(O)O    		 5-(phosphonooxy)-L-norvaline
    7935
    6GM
    ZINC000584904742    		 20 C22 H20 N6 O InChI=1S/C22H20N6O/c23-22
    -26-20(16-7-9-19(29)10-8-
    16)13-21(27-22)28(14-17-5
    -1-3-11-24-17)15-18-6-2-4
    -12-25-18/h1-13,29H,14-15
    H2,(H2,23,26,27);
    LXSAXBJSZAHFFN-UHFFFAOYSA-N    		 c1ccnc(c1)CN(Cc2ccccn2)c3cc(nc(n3)N)c4cc
    c(cc4)O; Nc1nc(cc(n1)c2ccc(O)cc2)N(Cc3cc
    ccn3)Cc4ccccn4; c1cc(ccc1c2nc(N)nc(c2)N(
    Cc3ccccn3)Cc4ccccn4)O    		 4-(2-amino-6-{bis[(pyridin-2-yl)methyl]amino}pyrimidin-4-yl)phenol
    7936
    6GN
    ZINC000584904906    		 2 C33 H45 N5 O7 S2 InChI=1S/C33H43N5O7S2/c34
    -14-20-44-22-23-45-21-16-
    36-32(40)12-11-31(39)35-1
    5-5-17-37-19-13-26(27-7-1
    -2-8-28(27)37)25-33-38(18
    -6-24-47(41,42)43)29-9-3-
    4-10-30(29)46-33/h1-4,7-1
    0,13,19H,5-6,11-12,14-18,
    20-25,34H2,(H-2,35,36,39,
    40,41,42,43)/p+2;
    WTDQEZATLRLHFH-UHFFFAOYSA-P    		 c1ccc2c(c1)c(cc[n+]2CCCNC(=O)CCC(=O)NCCO
    CCOCCN)Cc3[n+](c4ccccc4s3)CCCS(=O)(=O)O;
    C(N)COCCOCCNC(=O)CCC(NCCC[n+]3ccc(Cc2[n
    +](c1c(cccc1)s2)CCCS(O)(=O)=O)c4c3cccc4)
    =O; NCCOCCOCCNC(=O)CCC(=O)NCCC[n+]1ccc(C
    c2sc3ccccc3[n+]2CCC[S](O)(=O)=O)c4ccccc1
    4    		 1-(17-amino-5,8-dioxo-12,15-dioxa-4,9-diazaheptadecan-1-yl)-4-{[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium
    7937
    6GO
    CHEMBL226395
    ZINC000004770610    		 2 C6 H7 N5 O InChI=1S/C6H7N5O/c1-12-5-
    3-4(9-2-8-3)10-6(7)11-5/h
    2H,1H3,(H3,7,8,9,10,11);
    BXJHWYVXLGLDMZ-UHFFFAOYSA-N    		 COc1nc(N)nc2nc[nH]c12; COc1c2c(nc[nH]2)n
    c(n1)N; n1c(OC)c2c(nc1N)ncn2    		 6-O-methylguanine;
    6-methoxy-7H-purin-2-amine
    7938
    6GP
    CHEMBL1230492
    ZINC000016052003    		 1 C9 H15 N O8 InChI=1S/C9H15NO8/c1-17-9
    (16)7(15)10-8-6(14)5(13)4
    (12)3(2-11)18-8/h3-6,8,11
    -14H,2H2,1H3,(H,10,15)/t3
    -,4-,5+,6-,8-/m1/s1;
    OHCAXSUQOPLGLU-QOHYDMMQSA-N    		 COC(=O)C(=O)N[C@H]1[C@@H]([C@H]([C@@H]([
    C@H](O1)CO)O)O)O; COC(=O)C(=O)N[C@@H]1O[
    C@H](CO)[C@@H](O)[C@H](O)[C@H]1O; COC(=O
    )C(=O)NC1C(C(C(C(O1)CO)O)O)O; O=C(NC1OC(
    C(O)C(O)C1O)CO)C(=O)OC; COC(=O)C(=O)N[CH
    ]1O[CH](CO)[CH](O)[CH](O)[CH]1O    		 N-[methoxy(oxo)acetyl]-beta-D-glucopyranosylamine;
    METHYL-N-(BETA-D-GLUCOPYRANOSYL)OXAMATE;
    N-[methoxy(oxo)acetyl]-beta-D-glucosylamine;
    N-[methoxy(oxo)acetyl]-D-glucosylamine;
    N-[methoxy(oxo)acetyl]-glucosylamine
    7939
    6GQ
    CHEMBL1401186    		 4 C19 H24 N4 O3 S InChI=1S/C19H24N4O3S/c1-1
    6-6-8-17(9-7-16)27(25,26)
    21(2)15-19(24)23-13-11-22
    (12-14-23)18-5-3-4-10-20-
    18/h3-10H,11-15H2,1-2H3;
    AVFZKEVCVCSCJE-UHFFFAOYSA-N    		 O=C(CN(C)S(=O)(=O)c1ccc(C)cc1)N2CCN(CC2)
    c3ncccc3; CN(CC(=O)N1CCN(CC1)c2ccccn2)[S
    ](=O)(=O)c3ccc(C)cc3; Cc1ccc(cc1)S(=O)(=
    O)N(C)CC(=O)N2CCN(CC2)c3ccccn3    		 N,4-dimethyl-N-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}benzene-1-sulfonamide
    7940
    6GR    		 2 C13 H16 O8 InChI=1S/C13H16O8/c14-5-8
    -9(15)10(16)11(17)13(21-8
    )20-7-4-2-1-3-6(7)12(18)1
    9/h1-4,8-11,13-17H,5H2,(H
    ,18,19)/t8-,9-,10-,11+,13
    +/m0/s1;
    TZPBMNKOLMSJPF-HKLXJQGRSA-N    		 c1ccc(c(c1)C(=O)O)O[C@H]2[C@@H]([C@H]([C
    @H]([C@@H](O2)CO)O)O)O; OC[CH]1O[CH](Oc2
    ccccc2C(O)=O)[CH](O)[CH](O)[CH]1O; OC[C@
    @H]1O[C@@H](Oc2ccccc2C(O)=O)[C@H](O)[C@@
    H](O)[C@H]1O; c1ccc(c(c1)C(=O)O)OC2C(C(C
    (C(O2)CO)O)O)O; C2(O)C(O)C(Oc1c(C(=O)O)c
    ccc1)OC(C2O)CO    		 2-(alpha-L-altropyranosyloxy)benzoic acid;
    2-(alpha-L-altrosyloxy)benzoic acid;
    2-(L-altrosyloxy)benzoic acid;
    2-(altrosyloxy)benzoic acid
    7941
    6GS
    CHEMBL556224
    ZINC000096903058    		 2 C10 H15 F N2 O11 P2 InChI=1S/C10H15FN2O11P2/c
    1-10(11)7(15)5(4-22-26(20
    ,21)24-25(17,18)19)23-8(1
    0)13-3-2-6(14)12-9(13)16/
    h2-3,5,7-8,15H,4H2,1H3,(H
    ,20,21)(H,12,14,16)(H2,17
    ,18,19)/t5-,7-,8-,10-/m1/
    s1;
    VPPLCOBQDZAMRD-VPCXQMTMSA-N    		 CC1(C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(
    =O)(O)O)O)F; C[C@]1([C@@H]([C@H](O[C@H]1
    N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)O)F
    ; C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(=O)O
    [P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O; O=P(
    O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C
    (F)(C2O)C; C[C]1(F)[CH](O)[CH](CO[P](O)(
    =O)O[P](O)(O)=O)O[CH]1N2C=CC(=O)NC2=O    		 2'-deoxy-2'-fluoro-2'-methyluridine 5'-(trihydrogen diphosphate)
    7942
    6GT
    CHEMBL185075
    ZINC000002508023    		 1 C7 H10 O5 InChI=1S/C7H10O5/c8-5(7(1
    1)12)3-1-2-4-6(9)10/h1-4H
    2,(H,9,10)(H,11,12);
    HABHUTWTLGRDDU-UHFFFAOYSA-N    		 O=C(CCCCC(C(=O)O)=O)O; OC(=O)CCCCC(=O)C(
    O)=O; C(CCC(=O)O)CC(=O)C(=O)O    		 2-oxoheptanedioic acid;
    2-Ketopimelic acid
    7943
    6GU
    CHEMBL226396
    ZINC000006523923    		 8 C5 H4 Cl N5 InChI=1S/C5H4ClN5/c6-3-2-
    4(9-1-8-2)11-5(7)10-3/h1H
    ,(H3,7,8,9,10,11);
    RYYIULNRIVUMTQ-UHFFFAOYSA-N    		 Clc2nc(nc1c2ncn1)N; Nc1nc(Cl)c2nc[nH]c2n
    1; c1[nH]c2c(n1)c(nc(n2)N)Cl    		 6-chloroguanine;
    6-chloro-9H-purin-2-amine
    7944
    6GV
    CHEMBL3985693    		 1 C18 H19 F N4 O5 S InChI=1S/C18H19FN4O5S/c1-
    10(2)22(3)29(27,28)16-8-1
    1(14(24)9-15(16)25)17-20-
    21-18(26)23(17)13-7-5-4-6
    -12(13)19/h4-10,24-25H,1-
    3H3,(H,21,26);
    CTHMRJYHFQZMQB-UHFFFAOYSA-N    		 CC(C)N(C)S(=O)(=O)c1cc(c(cc1O)O)C2=NNC(=
    O)N2c3ccccc3F; c3(O)cc(c(C1=NNC(N1c2cccc
    c2F)=O)cc3S(=O)(=O)N(C)C(C)C)O; CC(C)N(C
    )[S](=O)(=O)c1cc(c(O)cc1O)C2=NNC(=O)N2c3
    ccccc3F    		 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-(propan-2-yl)benzene-1-sulfonamide
    7945
    6GW
    CHEMBL3907641    		 1 C22 H20 N4 O4 S InChI=1S/C22H20N4O4S/c1-1
    3-6-3-4-8-17(13)26-20(23-
    24-22(26)30)15-10-16(19(2
    8)11-18(15)27)21(29)25(2)
    12-14-7-5-9-31-14/h3-11,2
    7-28H,12H2,1-2H3,(H,24,30
    );
    VAHNSEIURMSJCK-UHFFFAOYSA-N    		 CN(Cc1sccc1)C(=O)c2cc(c(O)cc2O)C3=NNC(=O
    )N3c4ccccc4C; Cc1ccccc1N2C(=NNC2=O)c3cc(
    c(cc3O)O)C(=O)N(C)Cc4cccs4; c1c(c(C)ccc1
    )N2C(=NNC2=O)c3c(cc(c(c3)C(N(Cc4cccs4)C)
    =O)O)O    		 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(thiophen-2-yl)methyl]benzamide
    7946
    6GX
    CHEMBL4089730
    ZINC000306122895    		 4 C25 H29 N3 O3 InChI=1S/C25H29N3O3/c1-18
    -22(10-7-11-23(18)20-8-5-
    4-6-9-20)17-31-24-13-12-2
    1(25(28-24)30-3)16-26-14-
    15-27-19(2)29/h4-13,26H,1
    4-17H2,1-3H3,(H,27,29);
    JEDPSOYOYVELLZ-UHFFFAOYSA-N    		 COc1nc(OCc2cccc(c2C)c3ccccc3)ccc1CNCCNC(
    C)=O; Cc1c(cccc1c2ccccc2)COc3ccc(c(n3)OC
    )CNCCNC(=O)C; O(C)c1c(CNCCNC(=O)C)ccc(n1
    )OCc2c(c(ccc2)c3ccccc3)C    		 N-{2-[({2-methoxy-6-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]pyridin-3-yl}methyl)amino]ethyl}acetamide
    7947
    6GY
    CHEMBL3545311
    DB12267
    ZINC000148723177    		 4 C29 H39 Cl N7 O2 P InChI=1S/C29H39ClN7O2P/c1
    -35-15-17-37(18-16-35)21-
    11-13-36(14-12-21)22-9-10
    -24(26(19-22)39-2)33-29-3
    1-20-23(30)28(34-29)32-25
    -7-5-6-8-27(25)40(3,4)38/
    h5-10,19-21H,11-18H2,1-4H
    3,(H2,31,32,33,34);
    AILRADAXUVEEIR-UHFFFAOYSA-N    		 c1(cnc(nc1Nc2c(P(C)(=O)C)cccc2)Nc3ccc(cc
    3OC)N4CCC(CC4)N5CCN(CC5)C)Cl; CN1CCN(CC1
    )C2CCN(CC2)c3ccc(c(c3)OC)Nc4ncc(c(n4)Nc5
    ccccc5P(=O)(C)C)Cl; COc1cc(ccc1Nc2ncc(Cl
    )c(Nc3ccccc3[P](C)(C)=O)n2)N4CCC(CC4)N5C
    CN(C)CC5    		 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine;
    Brigatinib
    7948
    6GZ
    ZINC000584904825    		 2 C27 H28 Br N O3 InChI=1S/C27H28BrNO3/c1-1
    9-22(10-7-11-23(19)21-8-3
    -2-4-9-21)18-32-26-14-13-
    20(16-24(26)28)17-29-15-6
    -5-12-25(29)27(30)31/h2-4
    ,7-11,13-14,16,25H,5-6,12
    ,15,17-18H2,1H3,(H,30,31)
    /t25-/m1/s1;
    QRXBPPWUGITQLE-RUZDIDTESA-N    		 Cc1c(cccc1c2ccccc2)COc3ccc(cc3Br)CN4CCCC
    [C@@H]4C(=O)O; Cc1c(cccc1c2ccccc2)COc3cc
    c(cc3Br)CN4CCCCC4C(=O)O; Brc2cc(CN1C(C(O
    )=O)CCCC1)ccc2OCc3cccc(c3C)c4ccccc4; Cc1
    c(COc2ccc(CN3CCCC[CH]3C(O)=O)cc2Br)cccc1
    c4ccccc4; Cc1c(COc2ccc(CN3CCCC[C@@H]3C(O
    )=O)cc2Br)cccc1c4ccccc4    		 (2R)-1-({3-bromo-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)piperidine-2-carboxylic acid
    7949
    6H0
    ZINC000584904666    		 17 C19 H23 N3 O5 S InChI=1S/C19H23N3O5S/c20-
    28(25,26)18-8-6-16(7-9-18
    )19(24)22-13-15-4-3-5-17(
    12-15)27-11-2-1-10-21-14-
    23/h3-9,12,14H,1-2,10-11,
    13H2,(H,21,23)(H,22,24)(H
    2,20,25,26);
    ASGCSQAUBAMMLK-UHFFFAOYSA-N    		 c1cc(cc(c1)OCCCCNC=O)CNC(=O)c2ccc(cc2)S(
    =O)(=O)N; N[S](=O)(=O)c1ccc(cc1)C(=O)NCc
    2cccc(OCCCCNC=O)c2    		 ~{N}-[[3-(4-formamidobutoxy)phenyl]methyl]-4-sulfamoyl-benzamide
    7950
    6H1
    ZINC000584904688    		 6 C15 H11 F3 O3 InChI=1S/C15H11F3O3/c16-1
    5(17,18)11-3-1-9(2-4-11)5
    -10-6-13-14(7-12(10)19)21
    -8-20-13/h1-4,6-7,19H,5,8
    H2;
    CZTARKWMYGFNTE-UHFFFAOYSA-N    		 c1cc(ccc1Cc2cc3c(cc2O)OCO3)C(F)(F)F; Oc1
    cc2OCOc2cc1Cc3ccc(cc3)C(F)(F)F; c1(ccc(c
    c1)C(F)(F)F)Cc3c(cc2OCOc2c3)O    		 6-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,3-benzodioxol-5-ol
    7951
    6H2
    CHEMBL1527214
    ZINC000000238901    		 1 C13 H10 N2 O2 InChI=1S/C13H10N2O2/c16-1
    1-5-4-9(7-12(11)17)10-8-1
    5-6-2-1-3-13(15)14-10/h1-
    8,16-17H;
    JFYGSKNPLRBMMG-UHFFFAOYSA-N    		 Oc1ccc(cc1O)c2cn3ccccc3n2; c3(c1cn2c(n1)
    cccc2)cc(c(cc3)O)O; c1ccn2cc(nc2c1)c3ccc
    (c(c3)O)O    		 4-(imidazo[1,2-a]pyridin-2-yl)benzene-1,2-diol
    7952
    6H3
    CHEMBL3884293
    ZINC000584904719    		 5 C24 H28 Cl N7 O InChI=1S/C24H28ClN7O/c1-3
    -22(33)28-20-6-4-5-7-21(2
    0)29-23-19(25)16-26-24(30
    -23)27-17-8-10-18(11-9-17
    )32-14-12-31(2)13-15-32/h
    4-11,16H,3,12-15H2,1-2H3,
    (H,28,33)(H2,26,27,29,30);
    IIMJCIGRKJCCHT-UHFFFAOYSA-N    		 c3(cnc(Nc1ccc(cc1)N2CCN(C)CC2)nc3Nc4cccc
    c4NC(=O)CC)Cl; CCC(=O)Nc1ccccc1Nc2c(cnc(
    n2)Nc3ccc(cc3)N4CCN(CC4)C)Cl; CCC(=O)Nc1
    ccccc1Nc2nc(Nc3ccc(cc3)N4CCN(C)CC4)ncc2C
    l    		 N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide
    7953
    6H4
    CHEMBL3884960
    ZINC000584904905    		 1 C24 H25 Cl N6 O2 InChI=1S/C24H25ClN6O2/c1-
    3-22(32)28-20-6-4-5-7-21(
    20)33-23-19(25)16-26-24(2
    9-23)27-17-8-10-18(11-9-1
    7)31-14-12-30(2)13-15-31/
    h3-11,16H,1,12-15H2,2H3,(
    H,28,32)(H,26,27,29);
    WOQNVLPDIGPVKR-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Oc4cccc
    c4NC(=O)C=C)Cl; CN1CCN(CC1)c2ccc(Nc3ncc(
    Cl)c(Oc4ccccc4NC(=O)C=C)n3)cc2; c2c(ccc(
    N1CCN(C)CC1)c2)Nc4ncc(Cl)c(Oc3ccccc3NC(\
    C=C)=O)n4    		 N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
    7954
    6H5
    CHEMBL3797264
    ZINC000584904855    		 3 C30 H35 N5 O5 InChI=1S/C30H35N5O5/c1-39
    -22-7-5-8-23(18-22)40-27-
    10-6-9-26(35-15-3-2-4-16-
    35)24(27)19-33-30(32)34-2
    8(36)21-13-11-20(12-14-21
    )17-25(31)29(37)38/h5-14,
    18,25H,2-4,15-17,19,31H2,
    1H3,(H,37,38)(H3,32,33,34
    ,36)/t25-/m0/s1;
    UDMPHIGEFLMAIW-VWLOTQADSA-N    		 COc1cccc(Oc2cccc(N3CCCCC3)c2CNC(=N)NC(=O
    )c4ccc(C[CH](N)C(O)=O)cc4)c1; COc1cccc(c
    1)Oc2cccc(c2CNC(=N)NC(=O)c3ccc(cc3)CC(C(
    =O)O)N)N4CCCCC4; [H]/N=C(/NCc1c(cccc1Oc2
    cccc(c2)OC)N3CCCCC3)\NC(=O)c4ccc(cc4)C[C
    @@H](C(=O)O)N; COc1cccc(Oc2cccc(N3CCCCC3
    )c2CNC(=N)NC(=O)c4ccc(C[C@H](N)C(O)=O)cc
    4)c1; N(\C(=N)NCc1c(cccc1Oc2cccc(c2)OC)N
    3CCCCC3)C(=O)c4ccc(cc4)CC(C(=O)O)N    		 4-[(N-{[2-(3-methoxyphenoxy)-6-(piperidin-1-yl)phenyl]methyl}carbamimidoyl)carbamoyl]-L-phenylalanine
    7955
    6H6    		 5 C10 H9 N O4 InChI=1S/C10H9NO4/c12-9(1
    3)5-6-11-7-3-1-2-4-8(7)15
    -10(11)14/h1-4H,5-6H2,(H,
    12,13)/p-1;
    BMLRDVCKJXMASM-UHFFFAOYSA-M    		 [O-]C(=O)CCN1c2ccccc2OC1=O; OC(=O)CCN1C(
    =O)Oc2ccccc12; c1ccc2c(c1)N(C(=O)O2)CCC(
    =O)O    		 3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid
    7956
    6H7    		 1 C15 H21 N3 O5 S InChI=1S/C15H21N3O5S/c1-5
    -10-9(6(2)19)14(21)18(10)
    11(15(22)23)12(5)24-7-3-8
    (13(16)20)17-4-7/h5-10,17
    ,19H,3-4H2,1-2H3,(H2,16,2
    0)(H,22,23)/t5-,6-,7+,8+,
    9-,10-/m1/s1;
    PYMGGHYWYIWWQW-NRNPDCPVSA-N    		 C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3
    C[C@H](NC3)C(=O)N)C(=O)O)[C@@H](C)O; C[C
    @@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O
    )C(O)=O)S[C@@H]3CN[C@@H](C3)C(N)=O; C[CH
    ](O)[CH]1[CH]2[CH](C)C(=C(N2C1=O)C(O)=O)
    S[CH]3CN[CH](C3)C(N)=O; CC1C2C(C(=O)N2C(
    =C1SC3CC(NC3)C(=O)N)C(=O)O)C(C)O; OC(C)C
    1C(=O)N2C(=C(SC3CC(NC3)C(N)=O)C(C)C12)C(
    =O)O    		 (1S,4R,5S,6S)-3-{[(3S,5S)-5-carbamoylpyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;
    ertapenem
    7957
    6H8
    CHEMBL4646981    		 1 C9 H12 N6 InChI=1S/C9H12N6/c1-12-9-
    14-6-3-2-5(13-8(10)11)4-7
    (6)15-9/h2-4H,1H3,(H4,10,
    11,13)(H2,12,14,15);
    VXGAAYFONQATFF-UHFFFAOYSA-N    		 [H]/N=C(/N)\Nc1ccc2c(c1)[nH]c(n2)NC; CNc
    1[nH]c2cc(NC(N)=N)ccc2n1; CNc1[nH]c2cc(c
    cc2n1)NC(=N)N; c12c(ccc(NC(=N)\N)c1)nc(n
    2)NC    		 N-[2-(methylamino)-1H-benzimidazol-6-yl]guanidine
    7958
    6H9
    CHEMBL4639064    		 1 C9 H11 N5 O InChI=1S/C9H11N5O/c1-11-9
    -12-6-3-2-5(8(15)14-10)4-
    7(6)13-9/h2-4H,10H2,1H3,(
    H,14,15)(H2,11,12,13);
    UAYYHYYNSIPFPB-UHFFFAOYSA-N    		 c2(nc1c(cc(cc1)C(=O)NN)n2)NC; CNc1[nH]c2
    ccc(cc2n1)C(=O)NN    		 2-(methylamino)-1H-benzimidazole-5-carbohydrazide
    7959
    6HA
    ZINC000058632395    		 0 C11 H16 N5 O6 P InChI=1S/C11H16N5O6P/c12-
    10-9-11(14-4-13-10)16(5-1
    5-9)6-1-7(17)8(21-2-6)3-2
    2-23(18,19)20/h4-8,17H,1-
    3H2,(H2,12,13,14)(H2,18,1
    9,20)/t6-,7-,8+/m0/s1;
    YTRYYFQQGYRCHL-BIIVOSGPSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3CO[C@H](CO[P](O)(
    O)=O)[C@@H](O)C3; Nc1ncnc2n(cnc12)[CH]3C
    O[CH](CO[P](O)(O)=O)[CH](O)C3; c1nc(c2c(
    n1)n(cn2)C3CC(C(OC3)COP(=O)(O)O)O)N; c1n
    c(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](OC3)C
    OP(=O)(O)O)O)N; O=P(O)(O)OCC3OCC(n1cnc2c
    (ncnc12)N)CC3O    		 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(ADENIN-9-YL)-6'-O-PHOSPHORYL-D-ARABINO-HEXITOL
    7960
    6HB
    ZINC000263620667    		 0 C14 H20 N5 O7 P InChI=1S/C14H20N5O7P/c1-2
    -8(20)4-15-13-12-14(17-6-
    16-13)19(7-18-12)11-3-9(2
    1)10(26-11)5-25-27(22,23)
    24/h2,6-11,20-21H,1,3-5H2
    ,(H,15,16,17)(H2,22,23,24
    )/t8-,9-,10+,11+/m0/s1;
    KQKWEOLKIBWBEK-UKKRHICBSA-N    		 O[CH](CNc1ncnc2n(cnc12)[CH]3C[CH](O)[CH]
    (CO[P](O)(O)=O)O3)C=C; O[C@H](CNc1ncnc2n
    (cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)
    =O)O3)C=C; O=P(O)(O)OCC3OC(n2cnc1c(ncnc1
    2)NCC(O)/C=C)CC3O; C=C[C@@H](CNc1c2c(ncn
    1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O
    )O)O)O; C=CC(CNc1c2c(ncn1)n(cn2)C3CC(C(O
    3)COP(=O)(O)O)O)O    		 2'-deoxy-N-[(2S)-2-hydroxybut-3-en-1-yl]adenosine 5'-(dihydrogen phosphate)
    7961
    6HC
    ZINC000058632397    		 0 C10 H16 N3 O7 P InChI=1S/C10H16N3O7P/c11-
    9-1-2-13(10(15)12-9)6-3-7
    (14)8(19-4-6)5-20-21(16,1
    7)18/h1-2,6-8,14H,3-5H2,(
    H2,11,12,15)(H2,16,17,18)
    /t6-,7-,8+/m0/s1;
    YMMHAKLJCAQJRS-BIIVOSGPSA-N    		 C1C(COC(C1O)COP(=O)(O)O)N2C=CC(=NC2=O)N;
    O=C1N=C(N)C=CN1C2CC(O)C(OC2)COP(=O)(O)O
    ; NC1=NC(=O)N(C=C1)[CH]2CO[CH](CO[P](O)(
    O)=O)[CH](O)C2; NC1=NC(=O)N(C=C1)[C@@H]2
    CO[C@H](CO[P](O)(O)=O)[C@@H](O)C2; C1[C@
    @H](CO[C@@H]([C@H]1O)COP(=O)(O)O)N2C=CC(
    =NC2=O)N    		 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(CYTOSIN-1-YL)-6'-O-PHOSPHORYL-D-ARABINO-HEXITOL
    7962
    6HD
    CHEMBL4639735    		 1 C9 H10 N4 O InChI=1S/C9H10N4O/c1-11-9
    -12-6-3-2-5(8(10)14)4-7(6
    )13-9/h2-4H,1H3,(H2,10,14
    )(H2,11,12,13);
    LOKXPWIZESGCLZ-UHFFFAOYSA-N    		 CNc1[nH]c2ccc(cc2n1)C(N)=O; O=C(N)c1ccc2
    c(c1)nc(n2)NC; CNc1[nH]c2ccc(cc2n1)C(=O)
    N    		 2-(methylamino)-1H-benzimidazole-5-carboxamide
    7963
    6HE    		 2 C32 H30 Fe N4 O2 InChI=1S/C32H30N4O2.Fe/c1
    -8-21-18(5)26-12-27-20(7)
    23(10-11-32(37)38)31(36-2
    7)14-25-17(4)16(3)24(33-2
    5)13-29-22(9-2)19(6)28(35
    -29)15-30(21)34-26;/h8-9,
    12-15H,1-2,10-11H2,3-7H3,
    (H,37,38);/q-4;+4/b24-13-
    ,25-14-,26-12-,27-12-,28-
    15-,29-13-,30-15-,31-14-;;
    SRARRCZCGQSASC-KUDQXVJQSA-N    		 CC1=C(C)C2=Cc3n4c(C=C5[N@]6C(=Cc7n8c(C=C
    1[N@]2[Fe@]468)c(CCC(O)=O)c7C)C(=C5C=C)C
    )c(C)c3C=C; O=C(O)CCc8c(c1n5c8C=C4C(=C(C
    3=Cc6c(\C=C)c(c7C=C2C(\C=C)=C(C(=C1)N2[F
    e]5(N34)n67)C)C)C)C)C; Cc1c2n3c(c1CCC(=O
    )O)C=C4C(=C(C5=Cc6c(c(c7n6[Fe]3(N45)N8C(
    =C2)C(=C(C8=C7)C=C)C)C)C=C)C)C; CC1=C(C)
    C2=Cc3n4c(C=C5[N]6C(=Cc7n8c(C=C1[N]2[Fe]
    468)c(CCC(O)=O)c7C)C(=C5C=C)C)c(C)c3C=C;
    Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=Cc6c(c(
    c7n6[Fe@@]3(N45)N8C(=C2)C(=C(C8=C7)C=C)C
    )C)C=C)C)C    		 6-METHY-6-DEPROPIONATEHEMIN
    7964
    6HF
    CHEMBL3885166
    ZINC000584904738    		 2 C26 H27 N7 O2 InChI=1S/C26H27N7O2/c1-3-
    23(34)28-18-6-10-21(11-7-
    18)35-25-22-12-13-27-24(2
    2)30-26(31-25)29-19-4-8-2
    0(9-5-19)33-16-14-32(2)15
    -17-33/h3-13H,1,14-17H2,2
    H3,(H,28,34)(H2,27,29,30,
    31);
    LPJIGUIJJBQRTQ-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(Nc3nc4[nH]ccc4c(Oc5ccc(
    NC(=O)C=C)cc5)n3)cc2; CN1CCN(CC1)c2ccc(c
    c2)Nc3nc4c(cc[nH]4)c(n3)Oc5ccc(cc5)NC(=O
    )C=C; CN1CCN(CC1)c2ccc(cc2)Nc5nc3nccc3c(
    Oc4ccc(cc4)NC(=O)[C@H]=C)n5    		 N-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide;
    CPT-1691;
    N-{4-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
    7965
    6HG
    ZINC000058633405    		 0 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c12-
    11-14-9-8(10(18)15-11)13-
    4-16(9)5-1-6(17)7(22-2-5)
    3-23-24(19,20)21/h4-7,17H
    ,1-3H2,(H2,19,20,21)(H3,1
    2,14,15,18)/t5-,6-,7+/m0/
    s1;
    IBBBHRHYCFXRDW-LYFYHCNISA-N    		 O=C2NC(=Nc1n(cnc12)C3CC(O)C(OC3)COP(=O)(
    O)O)N; c1nc2c(n1C3CC(C(OC3)COP(=O)(O)O)O
    )N=C(NC2=O)N; c1nc2c(n1[C@H]3C[C@@H]([C@
    H](OC3)COP(=O)(O)O)O)N=C(NC2=O)N; NC1=Nc
    2n(cnc2C(=O)N1)[CH]3CO[CH](CO[P](O)(O)=O
    )[CH](O)C3; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3
    CO[C@H](CO[P](O)(O)=O)[C@@H](O)C3    		 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(GUANIN-9-YL)-6'-O-PHOSPHORYL-D-ARABINO-HEXITOL
    7966
    6HH
    CHEMBL4778859    		 1 C23 H21 Cl N2 O2 InChI=1S/C23H21ClN2O2/c24
    -19-9-5-16(6-10-19)20-13-
    17(14-26-21(20)25)15-3-7-
    18(8-4-15)23(22(27)28)11-
    1-2-12-23/h3-10,13-14H,1-
    2,11-12H2,(H2,25,26)(H,27
    ,28);
    VHQILBJBMFWZGW-UHFFFAOYSA-N    		 c4c(C1(CCCC1)C(=O)O)ccc(c2cc(c(N)nc2)c3c
    cc(cc3)Cl)c4; c1cc(ccc1c2cc(c(nc2)N)c3cc
    c(cc3)Cl)C4(CCCC4)C(=O)O; Nc1ncc(cc1c2cc
    c(Cl)cc2)c3ccc(cc3)C4(CCCC4)C(O)=O    		 1-{4-[6-amino-5-(4-chlorophenyl)pyridin-3-yl]phenyl}cyclopentane-1-carboxylic acid
    7967
    6HI
    ZINC000011687461    		 8 C27 H31 F2 N3 O5 InChI=1S/C27H31F2N3O5/c1-
    16(2)32-23(12-11-21(33)13
    -22(34)14-24(35)36)25(18-
    5-9-20(29)10-6-18)31-26(3
    2)27(37)30-15-17-3-7-19(2
    8)8-4-17/h3-10,16,21-22,3
    3-34H,11-15H2,1-2H3,(H,30
    ,37)(H,35,36)/t21-,22-/m1
    /s1;
    KNKKPGAQSAHIHV-FGZHOGPDSA-N    		 CC(C)n1c(c(nc1C(=O)NCc2ccc(cc2)F)c3ccc(c
    c3)F)CCC(CC(CC(=O)O)O)O; CC(C)n1c(CC[C@@
    H](O)C[C@@H](O)CC(O)=O)c(nc1C(=O)NCc2ccc
    (F)cc2)c3ccc(F)cc3; CC(C)n1c(c(nc1C(=O)N
    Cc2ccc(cc2)F)c3ccc(cc3)F)CC[C@H](C[C@H](
    CC(=O)O)O)O; CC(C)n1c(CC[CH](O)C[CH](O)C
    C(O)=O)c(nc1C(=O)NCc2ccc(F)cc2)c3ccc(F)c
    c3; O=C(NCc1ccc(F)cc1)c2nc(c(n2C(C)C)CCC
    (O)CC(O)CC(=O)O)c3ccc(F)cc3    		 (3R,5R)-7-{2-[(4-fluorobenzyl)carbamoyl]-4-(4-fluorophenyl)-1-(1-methylethyl)-1H-imidazol-5-yl}-3,5-dihydroxyheptanoic acid
    7968
    6HJ
    CHEMBL4094959
    ZINC000584904734    		 1 C22 H23 N7 O InChI=1S/C22H23N7O/c1-3-1
    8(30)28-10-6-7-14(11-28)2
    9-22-19(21(23)24-13-25-22
    )20(26-29)16-12-27(2)17-9
    -5-4-8-15(16)17/h3-5,8-9,
    12-14H,1,6-7,10-11H2,2H3,
    (H2,23,24,25)/t14-/m1/s1;
    KFYRXHYWURCCBT-CQSZACIVSA-N    		 Cn1cc(c2c1cccc2)c3c4c(ncnc4n(n3)C5CCCN(C
    5)C(=O)C=C)N; Cn1cc(c2c1cccc2)c3c4c(ncnc
    4n(n3)[C@@H]5CCCN(C5)C(=O)C=C)N; Cn1cc(c
    2ccccc12)c3nn([CH]4CCCN(C4)C(=O)C=C)c5nc
    nc(N)c35; Cn1cc(c2ccccc12)c3nn([C@@H]4CC
    CN(C4)C(=O)C=C)c5ncnc(N)c35; c12ncnc(c1c
    (nn2C3CN(C(/C=C)=O)CCC3)c5c4ccccc4n(c5)C
    )N    		 (R)-1-(3-(4-amino-3-(1-methyl-1H-indol-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
    7969
    6HK
    CHEMBL550073
    ZINC000043016401    		 1 C20 H18 N4 O3 InChI=1S/C20H18N4O3/c1-24
    -11-21-10-18(24)13-4-5-14
    -16(9-13)22-15-6-3-12(8-1
    9(25)27-2)7-17(15)23-20(1
    4)26/h3-7,9-11,22H,8H2,1-
    2H3,(H,23,26);
    VHPMIVHLGSAOKI-UHFFFAOYSA-N    		 Cn1cncc1c2ccc3c(c2)Nc4ccc(cc4NC3=O)CC(=O
    )OC; O=C(OC)Cc3cc4NC(=O)c2c(cc(c1cncn1C)
    cc2)Nc4cc3; COC(=O)Cc1ccc2Nc3cc(ccc3C(=O
    )Nc2c1)c4cncn4C    		 methyl [3-(1-methyl-1H-imidazol-5-yl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate
    7970
    6HL
    CHEMBL4095447
    ZINC000584904896    		 2 C23 H22 N6 O InChI=1S/C23H22N6O/c1-2-1
    9(30)28-12-6-9-16(13-28)2
    9-23-20(22(24)25-14-26-23
    )21(27-29)18-11-5-8-15-7-
    3-4-10-17(15)18/h2-5,7-8,
    10-11,14,16H,1,6,9,12-13H
    2,(H2,24,25,26)/t16-/m1/s
    1;
    WAJKANXMXJLTKT-MRXNPFEDSA-N    		 Nc1ncnc2n(nc(c3cccc4ccccc34)c12)[CH]5CCC
    N(C5)C(=O)C=C; Nc1ncnc2n(nc(c3cccc4ccccc
    34)c12)[C@@H]5CCCN(C5)C(=O)C=C; C=CC(=O)
    N1CCC[C@H](C1)n2c3c(c(n2)c4cccc5c4cccc5)
    c(ncn3)N; c12ncnc(c1c(nn2C3CN(C([C@H]=C)
    =O)CCC3)c5c4ccccc4ccc5)N; C=CC(=O)N1CCCC
    (C1)n2c3c(c(n2)c4cccc5c4cccc5)c(ncn3)N    		 (R)-1-(3-(4-amino-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
    7971
    6HM
    CHEMBL1595667
    ZINC000001615121    		 2 C16 H14 O4 InChI=1S/C16H14O4/c17-15(
    18)14(16(19)20)10-12-8-4-
    5-9-13(12)11-6-2-1-3-7-11
    /h1-9,14H,10H2,(H,17,18)(
    H,19,20);
    NRIDIKKHBOBNRS-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccccc2CC(C(=O)O)C(=O)O; OC(=
    O)C(Cc1ccccc1c2ccccc2)C(O)=O; c2ccc(c1cc
    ccc1)c(CC(C(O)=O)C(O)=O)c2    		 [([1,1'-biphenyl]-2-yl)methyl]propanedioic acid
    7972
    6HN
    CHEMBL1230498
    ZINC000038235104    		 2 C6 H12 N2 O4 InChI=1S/C6H12N2O4/c7-5(6
    (9)10)3-1-2-4-8(11)12/h5H
    ,1-4,7H2,(H,9,10)/t5-/m0/
    s1;
    LMSAJWJHQUHKSX-YFKPBYRVSA-N    		 C(CC[N+](=O)[O-])CC(C(=O)O)N; N[C@@H](CC
    CC[N+]([O-])=O)C(O)=O; [O-][N+](=O)CCCCC
    (N)C(=O)O; C(CC[N+](=O)[O-])C[C@@H](C(=O
    )O)N; N[CH](CCCC[N+]([O-])=O)C(O)=O    		 6-nitro-L-norleucine
    7973
    6HO
    CHEMBL3818090
    ZINC000584904717    		 1 C11 H10 F N O InChI=1S/C11H10FNO/c12-10
    -5-3-4-9(8-10)11(14)13-6-
    1-2-7-13/h1-5,8H,6-7H2;
    IGCBBGNMEVMXTB-UHFFFAOYSA-N    		 c1cc(cc(c1)F)C(=O)N2CC=CC2; Fc1cccc(c1)C
    (=O)N2CC=CC2; c1(cc(ccc1)C(=O)N2CC=CC2)F    		 (2,5-dihydro-1H-pyrrol-1-yl)(3-fluorophenyl)methanone
    7974
    6HP
    CHEMBL3819543
    ZINC000584904749    		 1 C10 H16 N2 O3 InChI=1S/C10H16N2O3/c1-7(
    2)6-15-9-5-8(13)11(3)10(1
    4)12(9)4/h5,7H,6H2,1-4H3;
    NBDGERYKSQRETJ-UHFFFAOYSA-N    		 CC(C)COC1=CC(=O)N(C)C(=O)N1C; CC(COC=1N(
    C(=O)N(C(C=1)=O)C)C)C; CC(C)COC1=CC(=O)N
    (C(=O)N1C)C    		 1,3-dimethyl-6-(2-methylpropoxy)pyrimidine-2,4(1H,3H)-dione
    7975
    6HQ
    ZINC000000393448    		 1 C6 H10 N2 O2 InChI=1S/C6H10N2O2/c1-6(2
    )4(9)7-5(10)8(6)3/h1-3H3,
    (H,7,9,10);
    ZNYIPTYJBRGSSL-UHFFFAOYSA-N    		 CC1(C(=O)NC(=O)N1C)C; CN1C(=O)NC(=O)C1(C
    )C    		 1,5,5-trimethylimidazolidine-2,4-dione
    7976
    6HR
    CHEMBL3819367
    ZINC000584904735    		 1 C20 H22 N2 O S InChI=1S/C20H22N2OS/c1-14
    -6-3-4-8-18(14)19-12-16(1
    0-9-15(19)2)21-20-22-17(1
    3-24-20)7-5-11-23/h3-4,6,
    8-10,12-13,23H,5,7,11H2,1
    -2H3,(H,21,22);
    KHYLEUBWCWVZDG-UHFFFAOYSA-N    		 Cc1ccccc1c2cc(ccc2C)Nc3nc(cs3)CCCO; Cc1c
    cccc1c2c(ccc(c2)Nc3nc(CCCO)cs3)C; Cc1ccc
    cc1c2cc(Nc3scc(CCCO)n3)ccc2C    		 3-{2-[(2',6-dimethyl[1,1'-biphenyl]-3-yl)amino]-1,3-thiazol-4-yl}propan-1-ol
    7977
    6HS
    CHEMBL3245224
    ZINC000095920532    		 0 C19 H36 N4 O8 InChI=1S/C19H36N4O8/c1-19
    (27)7-28-18(13(26)16(19)2
    3-2)31-15-11(22)5-10(21)1
    4(12(15)25)30-17-9(20)4-3
    -8(6-24)29-17/h3,9-18,23-
    27H,4-7,20-22H2,1-2H3/t9-
    ,10+,11-,12+,13-,14-,15+,
    16-,17-,18-,19+/m1/s1;
    IZDCJSIPHXBXBL-YFMIWBNJSA-N    		 CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C
    (O3)CO)N)N)N)O; CN[C@@H]1[C@@H](O)[C@H](
    OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@
    H](O[C@H]3OC(=CC[C@H]3N)CO)[C@@H]2O; C[C
    @@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[
    C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@
    @H](CC=C(O3)CO)N)N)N)O; O(C2C(O)C(OC1OC(
    =CCC1N)CO)C(N)CC2N)C3OCC(O)(C(NC)C3O)C;
    CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH]
    (N)C[CH](N)[CH](O[CH]3OC(=CC[CH]3N)CO)[C
    H]2O    		 (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside;
    6'-hydroxysisomicin
    7978
    6HT
    CHEMBL1160817
    ZINC000013538484    		 0 C11 H17 N2 O8 P InChI=1S/C11H17N2O8P/c1-6
    -3-13(11(16)12-10(6)15)7-
    2-8(14)9(20-4-7)5-21-22(1
    7,18)19/h3,7-9,14H,2,4-5H
    2,1H3,(H,12,15,16)(H2,17,
    18,19)/t7-,8-,9+/m0/s1;
    CCUHDSVZYOGFIW-XHNCKOQMSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(OC2)COP(=O)(O)O
    )O; CC1=CN([CH]2CO[CH](CO[P](O)(O)=O)[CH
    ](O)C2)C(=O)NC1=O; CC1=CN([C@@H]2CO[C@H]
    (CO[P](O)(O)=O)[C@@H](O)C2)C(=O)NC1=O; C
    C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](OC2
    )COP(=O)(O)O)O; O=C1NC(=O)N(C=C1C)C2CC(O
    )C(OC2)COP(=O)(O)O    		 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(THYMIN-1-YL)-6'-O-PHOSPHORYL-D-ARABINO-HEXITOL
    7979
    6HU
    ZINC000584904817    		 1 C23 H30 N4 O3 InChI=1S/C23H30N4O3/c1-16
    -6-4-5-7-19(16)20-13-21(2
    2(12-17(20)2)30-11-9-24)2
    5-23-8-10-27(26-23)14-18(
    15-28)29-3/h4-8,10,12-13,
    18,28H,9,11,14-15,24H2,1-
    3H3,(H,25,26)/t18-/m0/s1;
    PUPHJJGGIHFEJD-SFHVURJKSA-N    		 CO[C@H](CO)Cn1ccc(Nc2cc(c(C)cc2OCCN)c3cc
    ccc3C)n1; Cc1ccccc1c2cc(c(cc2C)OCCN)Nc3c
    cn(n3)C[C@@H](CO)OC; COC(CO)Cn3ccc(Nc1cc
    (c(cc1OCCN)C)c2c(cccc2)C)n3; CO[CH](CO)C
    n1ccc(Nc2cc(c(C)cc2OCCN)c3ccccc3C)n1; Cc
    1ccccc1c2cc(c(cc2C)OCCN)Nc3ccn(n3)CC(CO)
    OC    		 (2S)-3-(3-{[4-(2-aminoethoxy)-2',6-dimethyl[1,1'-biphenyl]-3-yl]amino}-1H-pyrazol-1-yl)-2-methoxypropan-1-ol
    7980
    6HV
    CHEMBL3819446
    ZINC000584904897    		 1 C18 H15 N O S InChI=1S/C18H15NOS/c1-12-
    5-3-4-6-15(12)16-11-14(8-
    7-13(16)2)17(20)18-19-9-1
    0-21-18/h3-11H,1-2H3;
    WEOQMVQEKRDUIM-UHFFFAOYSA-N    		 Cc1ccccc1c2cc(ccc2C)C(=O)c3sccn3; Cc1ccc
    cc1c3c(ccc(C(=O)c2nccs2)c3)C; Cc1ccccc1c
    2cc(ccc2C)C(=O)c3nccs3    		 (2',6-dimethyl[1,1'-biphenyl]-3-yl)(1,3-thiazol-2-yl)methanone
    7981
    6HW
    CHEMBL3818591
    ZINC000584904800    		 1 C17 H16 N2 S InChI=1S/C17H16N2S/c1-12-
    5-3-4-6-15(12)16-11-14(8-
    7-13(16)2)19-17-18-9-10-2
    0-17/h3-11H,1-2H3,(H,18,1
    9);
    OZBQQKIXAODXQL-UHFFFAOYSA-N    		 Cc1ccccc1c2cc(ccc2C)Nc3nccs3; Cc1ccccc1c
    2cc(Nc3sccn3)ccc2C; Cc1ccccc1c2c(ccc(c2)
    Nc3nccs3)C    		 N-(2',6-dimethyl[1,1'-biphenyl]-3-yl)-1,3-thiazol-2-amine
    7982
    6HX
    CHEMBL3819345    		 1 C13 H12 Cl N InChI=1S/C13H12ClN/c1-9-6
    -7-10(15)8-12(9)11-4-2-3-
    5-13(11)14/h2-8H,15H2,1H3;
    QLKVQWRDOWGQQP-UHFFFAOYSA-N    		 Cc1ccc(cc1c2ccccc2Cl)N; Cc1ccc(N)cc1c2cc
    ccc2Cl; Cc1c(cc(N)cc1)c2ccccc2Cl    		 2'-chloro-6-methyl[1,1'-biphenyl]-3-amine
    7983
    6HY
    ZINC000032147064    		 12 C9 H9 N O4 InChI=1S/C9H9NO4/c11-7(2-
    4-9(13)14)6-1-3-8(12)10-5
    -6/h1,3,5H,2,4H2,(H,10,12
    )(H,13,14);
    OMAJIMAYOJBLJF-UHFFFAOYSA-N    		 OC(=O)CCC(=O)C1=CNC(=O)C=C1; C1=CC(=O)NC
    =C1C(=O)CCC(=O)O    		 4-oxidanylidene-4-(6-oxidanylidene-1~{H}-pyridin-3-yl)butanoic acid
    7984
    6HZ
    CHEMBL3818759
    ZINC000584904750    		 1 C19 H19 N O InChI=1S/C19H19NO/c1-14-7
    -3-4-8-17(14)18-13-16(10-
    9-15(18)2)19(21)20-11-5-6
    -12-20/h3-10,13H,11-12H2,
    1-2H3;
    NIOIWNZLGVRPNS-UHFFFAOYSA-N    		 Cc1ccccc1c3cc(C(=O)N2CC=CC2)ccc3C; Cc1cc
    ccc1c2cc(ccc2C)C(=O)N3CC=CC3    		 (2,5-dihydro-1H-pyrrol-1-yl)(2',6-dimethyl[1,1'-biphenyl]-3-yl)methanone
    7985
    6I0    		 2 C22 H23 Cl N4 O4 InChI=1S/C22H23ClN4O4/c23
    -17-3-1-2-14-8-13(9-16(14
    )17)10-24-7-6-15-11-27(22
    (29)31-15)19-5-4-18-21(25
    -19)26-20(28)12-30-18/h1-
    5,13,15,24H,6-12H2,(H,25,
    26,28);
    UEWSGKREJWLMAB-UHFFFAOYSA-N    		 Clc1cccc2C[C@H](CNCC[C@H]3CN(C(=O)O3)c4c
    cc5OCC(=O)Nc5n4)Cc12; c1cc2c(c(c1)Cl)C[C
    @H](C2)CNCC[C@H]3CN(C(=O)O3)c4ccc5c(n4)N
    C(=O)CO5; c1cc2c(c(c1)Cl)CC(C2)CNCCC3CN(
    C(=O)O3)c4ccc5c(n4)NC(=O)CO5; O=C1COc2cc
    c(nc2N1)N1CC(CCNCC2Cc3cccc(Cl)c3C2)OC1=O
    ; Clc1cccc2C[CH](CNCC[CH]3CN(C(=O)O3)c4c
    cc5OCC(=O)Nc5n4)Cc12    		 6-{(5R)-5-[2-({[(2R)-4-chloro-2,3-dihydro-1H-inden-2-yl]methyl}amino)ethyl]-2-oxo-1,3-oxazolidin-3-yl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
    7986
    6I1    		 1 C35 H26 N2 O7 InChI=1S/C35H26N2O7/c1-18
    -22(33(41)32-25(38)7-4-8-
    26(32)39)14-15-24-29(18)3
    4(42)37(35(43)36(24)2)17-
    28(40)44-27-16-12-21-10-9
    -19-5-3-6-20-11-13-23(27)
    31(21)30(19)20/h3,5-6,9-1
    6,38H,4,7-8,17H2,1-2H3;
    SFJMSYJSOPJDJE-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=O)N2C)CC(=O)Oc3ccc4
    ccc5cccc6c5c4c3cc6)C(=O)C7=C(CCCC7=O)O;
    CN1C(=O)N(CC(=O)Oc2ccc3ccc4cccc5ccc2c3c4
    5)C(=O)c6c(C)c(ccc16)C(=O)C7=C(O)CCCC7=O    		 pyren-1-yl 2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazolin-3-yl]ethanoate
    7987
    6I2    		 2 C46 H43 N3 O6 InChI=1S/C46H43N3O6/c1-31
    -9-13-41-37(23-31)39(27-4
    5(50)51)43(54-41)15-11-33
    -5-3-7-35(25-33)29-47-17-
    18-48-19-21-49(22-20-48)3
    0-36-8-4-6-34(26-36)12-16
    -44-40(28-46(52)53)38-24-
    32(2)10-14-42(38)55-44/h3
    -10,13-14,23-26,47H,17-22
    ,27-30H2,1-2H3,(H,50,51)(
    H,52,53);
    PQJUNYNNRHSPEP-UHFFFAOYSA-N    		 Cc1ccc2oc(C#Cc3cccc(CNCCN4CCN(CC4)Cc5ccc
    c(c5)C#Cc6oc7ccc(C)cc7c6CC(O)=O)c3)c(CC(
    O)=O)c2c1; Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(
    c3)CNCCN4CCN(CC4)Cc5cccc(c5)C#Cc6c(c7cc(
    ccc7o6)C)CC(=O)O)CC(=O)O; O=C(O)Cc1c2cc(
    C)ccc2oc1C#Cc1cccc(c1)CNCCN1CCN(CC1)Cc1c
    ccc(c1)C#Cc1oc2ccc(C)cc2c1CC(=O)O    		 {2-[(3-{[4-(2-{[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)methyl]amino}ethyl)piperazin-1-yl]methyl}phenyl)ethynyl]-5-methyl-1-benzofuran-3-yl}acetic acid
    7988
    6I3
    ZINC000001475011    		 1 C20 H22 N4 O4 S InChI=1S/C20H22N4O4S/c1-2
    4-15-8-6-5-7-14(15)22-20(
    24)29-12-17(25)23-21-11-1
    3-9-10-16(26-2)19(28-4)18
    (13)27-3/h5-11H,12H2,1-4H
    3,(H,23,25)/b21-11+;
    CKRLLWUTMXLHQI-SRZZPIQSSA-N    		 Cn1c2ccccc2nc1SCC(=O)N/N=C/c3ccc(c(c3OC)
    OC)OC; COc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n
    2C)c(OC)c1OC; COc1ccc(C=NNC(=O)CSc2nc3cc
    ccc3n2C)c(OC)c1OC; Cn1c2ccccc2nc1SCC(=O)
    NN=Cc3ccc(c(c3OC)OC)OC    		 2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]ethanamide
    7989
    6I4
    CHEMBL5093860    		 1 C15 H14 N2 InChI=1S/C15H14N2/c1-9-5-
    8-13-12-4-2-3-11(10-6-7-1
    0)14(12)17-15(13)16-9/h2-
    5,8,10H,6-7H2,1H3,(H,16,1
    7);
    QMVQHFCXSBAHPD-UHFFFAOYSA-N    		 Cc1ccc2c3cccc(c3[nH]c2n1)C4CC4; Cc1ccc2c
    ([nH]c3c(cccc23)C4CC4)n1    		 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole
    7990
    6I6    		 2 C18 H19 N5 O2 InChI=1S/C18H19N5O2/c1-3-
    16-21-17(22-25-16)12-4-6-
    14-11(8-12)5-7-15(14)20-1
    8(24)13-9-19-23(2)10-13/h
    4,6,8-10,15H,3,5,7H2,1-2H
    3,(H,20,24)/t15-/m1/s1;
    IOVAZWDIRCRMTM-OAHLLOKOSA-N    		 CCc1onc(n1)c2ccc3[CH](CCc3c2)NC(=O)c4cnn
    (C)c4; CCc1nc(no1)c2ccc3c(c2)CCC3NC(=O)c
    4cnn(c4)C; CCc1onc(n1)c2ccc3[C@@H](CCc3c
    2)NC(=O)c4cnn(C)c4; CCc1nc(no1)c2ccc3c(c
    2)CC[C@H]3NC(=O)c4cnn(c4)C    		 aficamten;
    ~{N}-[(1~{R})-5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1~{H}-inden-1-yl]-1-methyl-pyrazole-4-carboxamide
    7991
    6I7
    CHEMBL4279774    		 1 C25 H29 Cl N2 O2 InChI=1S/C25H29ClN2O2/c1-
    24(2)15-18(16-25(3,4)30-2
    4)20-14-22(17-10-12-19(26
    )13-11-17)28(27-20)21-8-6
    -7-9-23(21)29-5/h6-14,18H
    ,15-16H2,1-5H3;
    LDURKOGJFOYENC-UHFFFAOYSA-N    		 CC1(CC(CC(O1)(C)C)c2cc(n(n2)c3ccccc3OC)c
    4ccc(cc4)Cl)C; COc1ccccc1n2nc(cc2c3ccc(C
    l)cc3)C4CC(C)(C)OC(C)(C)C4    		 5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole
    7992
    6I9    		 2 C23 H25 N3 O InChI=1S/C23H25N3O/c1-15(
    2)23(27)24-18-9-10-20-19(
    13-18)22(26-11-4-12-26)14
    -21(25-20)17-7-5-16(3)6-8
    -17/h5-10,13-15H,4,11-12H
    2,1-3H3,(H,24,27);
    AFBJKYFELZJATR-UHFFFAOYSA-N    		 CC(C)C(=O)Nc1cc2c(nc(cc2N2CCC2)c2ccc(C)c
    c2)cc1; Cc1ccc(cc1)c2cc(c3cc(ccc3n2)NC(=
    O)C(C)C)N4CCC4; CC(C)C(=O)Nc1ccc2nc(cc(N
    3CCC3)c2c1)c4ccc(C)cc4    		 N-[4-(azetidin-1-yl)-2-(4-methylphenyl)quinolin-6-yl]-2-methylpropanamide
    7993
    6IA
    DB07205
    ZINC000034390682    		 8 C15 H24 N5 O7 P InChI=1S/C15H24N5O7P/c1-8
    (2)3-4-16-13-10-14(18-6-1
    7-13)20(7-19-10)15-12(22)
    11(21)9(27-15)5-26-28(23,
    24)25/h6-9,11-12,15,21-22
    H,3-5H2,1-2H3,(H,16,17,18
    )(H2,23,24,25)/t9-,11-,12
    -,15-/m1/s1;
    GZJXCRHEMLAMRA-SDBHATRESA-N    		 O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NCCC(C)C)
    C(O)C3O; CC(C)CCNc1ncnc2n(cnc12)[CH]3O[C
    H](CO[P](O)(O)=O)[CH](O)[CH]3O; CC(C)CCN
    c1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)
    O)O; CC(C)CCNc1ncnc2n(cnc12)[C@@H]3O[C@H
    ](CO[P](O)(O)=O)[C@@H](O)[C@H]3O; CC(C)C
    CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([
    C@H](O3)COP(=O)(O)O)O)O    		 N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE
    7994
    6IB    		 3 C32 H45 N3 O3 InChI=1S/C32H45N3O3/c1-33
    -14-11-23-7-9-30(36-4)26(
    17-23)21-28-19-25(13-16-3
    5-3)20-29(32(28)38-6)22-2
    7-18-24(12-15-34-2)8-10-3
    1(27)37-5/h7-10,17-20,33-
    35H,11-16,21-22H2,1-6H3;
    DXEVTBAWIGXNAW-UHFFFAOYSA-N    		 CNCCc1ccc(c(c1)Cc2cc(cc(c2OC)Cc3cc(ccc3O
    C)CCNC)CCNC)OC; CNCCc1ccc(OC)c(Cc2cc(CCN
    C)cc(Cc3cc(CCNC)ccc3OC)c2OC)c1    		 2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-~{N}-methyl-ethanamine
    7995
    6IC
    CHEMBL5081048    		 3 C33 H31 F3 N6 O2 InChI=1S/C33H31F3N6O2/c1-
    2-23-26(35)7-4-18-10-22(4
    3)11-24(27(18)23)29-28(36
    )30-25(13-37-29)31(41-15-
    20-5-6-21(16-41)38-20)40-
    32(39-30)44-17-33-8-3-9-4
    2(33)14-19(34)12-33/h1,4,
    7,10-11,13,19-21,38,43H,3
    ,5-6,8-9,12,14-17H2/t19-,
    20-,21+,33+/m1/s1;
    SCLLZBIBSFTLIN-INOGPEIASA-N    		 FC1CC2(CCCN2C1)COc1nc2c(F)c(ncc2c(n1)N1C
    C2CCC(N2)C1)c1cc(O)cc2ccc(F)c(C#C)c21; O
    c1cc2ccc(F)c(C#C)c2c(c1)c3ncc4c(nc(OC[C]
    56CCCN5C[CH](F)C6)nc4c3F)N7C[CH]8CC[CH](
    C7)N8; C#Cc1c(ccc2c1c(cc(c2)O)c3c(c4c(cn
    3)c(nc(n4)OCC56CCCN5CC(C6)F)N7CC8CCC(C7)
    N8)F)F; Oc1cc2ccc(F)c(C#C)c2c(c1)c3ncc4c
    (nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7C
    [C@H]8CC[C@@H](C7)N8; C#Cc1c(ccc2c1c(cc(
    c2)O)c3c(c4c(cn3)c(nc(n4)OC[C@@]56CCCN5C
    [C@@H](C6)F)N7C[C@H]8CC[C@@H](C7)N8)F)F    		 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol;
    MRTX-1133
    7996
    6ID    		 1 C61 H112 N34 O9 InChI=1S/C61H112N34O9/c62
    -46(98)37(13-6-23-78-55(6
    3)64)88-50(100)39(15-8-25
    -80-57(67)68)90-52(102)41
    (17-10-27-82-59(71)72)92-
    54(104)43(19-12-29-84-61(
    75)76)93-53(103)42(18-11-
    28-83-60(73)74)91-51(101)
    40(16-9-26-81-58(69)70)89
    -49(99)38(14-7-24-79-56(6
    5)66)87-44(96)20-4-2-1-3-
    5-21-45(97)94-31-33-95(34
    -32-94)48-36-22-30-77-47(
    36)85-35-86-48/h22,30,35,
    37-43H,1-21,23-29,31-34H2
    ,(H2,62,98)(H,87,96)(H,88
    ,100)(H,89,99)(H,90,102)(
    H,91,101)(H,92,104)(H,93,
    103)(H4,63,64,78)(H4,65,6
    6,79)(H4,67,68,80)(H4,69,
    70,81)(H4,71,72,82)(H4,73
    ,74,83)(H4,75,76,84)(H,77
    ,85,86)/t37-,38-,39-,40-,
    41-,42-,43-/m1/s1;
    SSDHZXINAGNUJJ-UMZPFTBHSA-N    		 NC(=N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=N
    )NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CC
    CNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[
    C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N
    )NC(=O)CCCCCCCC(=O)N1CCN(CC1)c2ncnc3[nH]
    ccc23)C(N)=O; c1c[nH]c2c1c(ncn2)N3CCN(CC
    3)C(=O)CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)NC
    (CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C
    CCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC
    NC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N; [H]/N
    =C(\N)/NCCC[C@H](C(=O)N[C@H](CCCN/C(=N/[
    H])/N)C(=O)N[C@H](CCCN/C(=N\[H])/N)C(=O)
    N[C@H](CCCN/C(=N\[H])/N)C(=O)N[C@H](CCCN
    /C(=N/[H])/N)C(=O)N[C@H](CCCN/C(=N/[H])/
    N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N)NC(=O)CC
    CCCCCC(=O)N1CCN(CC1)c2c3cc[nH]c3ncn2; NC
    (=N)NCCC[CH](NC(=O)[CH](CCCNC(N)=N)NC(=O
    )[CH](CCCNC(N)=N)NC(=O)[CH](CCCNC(N)=N)N
    C(=O)[CH](CCCNC(N)=N)NC(=O)[CH](CCCNC(N)
    =N)NC(=O)[CH](CCCNC(N)=N)NC(=O)CCCCCCCC(
    =O)N1CCN(CC1)c2ncnc3[nH]ccc23)C(N)=O    		 ~{N}-[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-azanyl-5-[[$l^{1}-azanyl($l^{2}-azanylidene)methyl]-$l^{2}-azanyl]-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]-9-oxidanylidene-9-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]nonanamide
    7997
    6IF    		 0 C22 H39 Cl N2 O6 S InChI=1S/C22H39ClN2O6S/c1
    -10(2)7-12-5-6-30-19-13(8
    -12)9-24-15(19)21(29)25-1
    4(11(3)23)20-17(27)16(26)
    18(28)22(31-20)32-4/h10-2
    0,22,24,26-28H,5-9H2,1-4H
    3,(H,25,29)/t11-,12-,13-,
    14+,15-,16-,17+,18+,19+,2
    0+,22+/m0/s1;
    JPCLUJPDWMBCAA-SUTQZAMLSA-N    		 C[C@@H]([C@H]([C@@H]1[C@@H]([C@@H]([C@H]
    ([C@H](O1)SC)O)O)O)NC(=O)[C@@H]2[C@H]3[C
    @@H](C[C@@H](CCO3)CC(C)C)CN2)Cl; CS[CH]1
    O[CH]([CH](O)[CH](O)[CH]1O)[CH](NC(=O)[C
    H]2NC[CH]3C[CH](CCO[CH]23)CC(C)C)[CH](C)
    Cl; CS[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H
    ]1O)[C@H](NC(=O)[C@H]2NC[C@@H]3C[C@@H](C
    CO[C@@H]23)CC(C)C)[C@H](C)Cl; OC1C(O)C(O
    )C(OC1SC)C(NC(=O)C1NCC2CC(CC(C)C)CCOC21)
    C(C)Cl; CC(C)CC1CCOC2C(C1)CNC2C(=O)NC(C3
    C(C(C(C(O3)SC)O)O)O)C(C)Cl    		 methyl 7-chloro-6,7,8-trideoxy-6-{[(4S,5aS,8S,8aR)-4-(2-methylpropyl)octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino}-1-thio-L-threo-alpha-D-galacto-octopyranoside
    7998
    6IG
    ZINC000024801045    		 2 C27 H35 N5 O InChI=1S/C27H35N5O/c1-3-2
    3-25(26(31-27(28)30-23)29
    -15-14-20-9-5-4-6-10-20)2
    2-13-12-21-11-7-16-32(24(
    21)19-22)17-8-18-33-2/h4-
    6,9-10,12-13,19H,3,7-8,11
    ,14-18H2,1-2H3,(H3,28,29,
    30,31);
    DGNIHJBLLNEWQZ-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)NCCc2ccccc2)c3ccc4c(c3)N
    (CCC4)CCCOC; n3c(c(c1ccc2c(c1)N(CCC2)CCC
    OC)c(nc3N)NCCc4ccccc4)CC; CCc1nc(N)nc(NC
    Cc2ccccc2)c1c3ccc4CCCN(CCCOC)c4c3    		 6-ETHYL-5-[1-(3-METHOXYPROPYL)-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]-N~4~-(2-PHENYLETHYL)PYRIMIDINE-2,4-DIAMINE
    7999
    6IH    		 2 C23 H30 N7 O9 S InChI=1S/C23H29N7O9S/c1-3
    7-14-5-11(13(30(35)36)6-1
    5(14)38-2)7-40(4-3-12(24)
    23(33)34)8-16-18(31)19(32
    )22(39-16)29-10-28-17-20(
    25)26-9-27-21(17)29/h5-6,
    9-10,12,16,18-19,22,31-32
    H,3-4,7-8,24H2,1-2H3,(H2-
    ,25,26,27,33,34)/p+1/t12-
    ,16-,18-,19-,22-,40-/m1/s
    1;
    NCSAUAMMJYNZMS-PKJLSVNESA-O    		 COc1cc(C[S+](CC[CH](N)C(O)=O)C[CH]2O[CH]
    ([CH](O)[CH]2O)n3cnc4c(N)ncnc34)c(cc1OC)
    [N+]([O-])=O; COc1cc(c(cc1OC)[N+](=O)[O-
    ])C[S@@+](CC[C@H](C(=O)O)N)C[C@@H]2[C@H]
    ([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O; COc
    1cc(C[S@@+](CC[C@@H](N)C(O)=O)C[C@H]2O[C
    @H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)c(
    cc1OC)[N+]([O-])=O; COc1cc(c(cc1OC)[N+](
    =O)[O-])C[S+](CCC(C(=O)O)N)CC2C(C(C(O2)n
    3cnc4c3ncnc4N)O)O    		 4,5-dimethoxy-2-nitro benzyme S-adenosyl-methionine
    8000
    6II    		 2 C6 H15 O15 P3 InChI=1S/C6H15O15P3/c7-1-
    2-4(19-22(9,10)11)5(20-23
    (12,13)14)3(8)6(18-2)21-2
    4(15,16)17/h2-8H,1H2,(H2,
    9,10,11)(H2,12,13,14)(H2,
    15,16,17)/t2-,3-,4-,5-,6+
    /m1/s1;
    IXJMLEYTDGNHLU-UKFBFLRUSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OP
    (=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O; OC[C
    H]1O[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O
    )(O)=O)[CH]1O[P](O)(O)=O; C(C1C(C(C(C(O1
    )OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O; O
    C[C@H]1O[C@@H](O[P](O)(O)=O)[C@H](O)[C@@
    H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O    		 beta-D-glucopyranosyl 1,3,4-trisphosphate;
    [(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5-oxidanyl-3,6-diphosphonooxy-oxan-4-yl] dihydrogen phosphate
    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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