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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
    17401
    DGM    		 0 C6 H11 O5 InChI=1/C6H11O5/c7-1-4-6(
    10)5(9)3(8)2-11-4/h2-10H,
    1H2/q+1/t3-,4+,5+,6+/m0/s
    1;
    UENHGZXMWVWJGF-SLPGGIOYBF    		 [CH+]1C(C(C(C(O1)CO)O)O)O; OC[CH]1O[CH+]
    [CH](O)[CH](O)[CH]1O; [CH+]1[C@@H]([C@H]
    ([C@@H]([C@H](O1)CO)O)O)O; OC1C(O)C(O)[C
    H+]OC1CO; OC[C@H]1O[CH+][C@H](O)[C@@H](O
    )[C@@H]1O    		 D-GLUCOPYRANOSYLIUM
    17402
    DGN
    CHEMBL1232207
    DB02174
    ZINC000001532609    		 3 C5 H10 N2 O3 InChI=1S/C5H10N2O3/c6-3(5
    (9)10)1-2-4(7)8/h3H,1-2,6
    H2,(H2,7,8)(H,9,10)/t3-/m
    1/s1;
    ZDXPYRJPNDTMRX-GSVOUGTGSA-N    		 C(CC(=O)N)C(C(=O)O)N; O=C(N)CCC(N)C(=O)O
    ; C(CC(=O)N)[C@H](C(=O)O)N; N[CH](CCC(N)
    =O)C(O)=O; N[C@H](CCC(N)=O)C(O)=O    		 D-GLUTAMINE
    17403
    DGO
    CHEMBL2115567
    ZINC000004284522    		 12 C6 H10 O4 InChI=1S/C6H10O4/c7-3-5-6
    (9)4(8)1-2-10-5/h1-2,4-9H
    ,3H2/t4-,5-,6+/m1/s1;
    YVECGMZCTULTIS-PBXRRBTRSA-N    		 C=1OC(C(C(C=1)O)O)CO; OC[CH]1OC=C[CH](O)
    [CH]1O; C1=COC(C(C1O)O)CO; OC[C@H]1OC=C[
    C@@H](O)[C@@H]1O; C1=CO[C@@H]([C@H]([C@@
    H]1O)O)CO    		 D-glucal
    17404
    DGP
    CHEMBL477487
    DB04457
    ZINC000001730395    		 31 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    10-13-8-7(9(17)14-10)12-3
    -15(8)6-1-4(16)5(22-6)2-2
    1-23(18,19)20/h3-6,16H,1-
    2H2,(H2,18,19,20)(H3,11,1
    3,14,17)/t4-,5+,6+/m0/s1;
    LTFMZDNNPPEQNG-KVQBGUIXSA-N    		 O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
    ; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C
    @@H](CO[P](O)(O)=O)O3; NC1=Nc2n(cnc2C(=O
    )N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3;
    c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C(NC2
    =O)N; c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO
    P(=O)(O)O)O)N=C(NC2=O)N    		 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
    17405
    DGQ    		 1 C15 H31 B10 N3 O8 InChI=1S/C15H31B10N3O8/c2
    9-9(30)5-4-8(11(33)34)28-
    13(36)27-7(10(31)32)3-1-2
    -6-26-12(35)15-14-16(15)1
    8(14)19(14)17(14,15)21(15
    )20(15,16)22(16,18)24(18,
    19)23(17,19,21)25(20,21,2
    2)24/h7-8,14,16-25H,1-6H2
    ,(H,26,35)(H,29,30)(H,31,
    32)(H,33,34)(H2,27,28,36)
    /t7-,8-/m0/s1;
    NYWNLUFFIRQESZ-YUMQZZPRSA-N    		 [BH]1234[BH]567[BH]189[BH]212[BH]33%10[B
    H]454[BH]656[BH]787[BH]911[CH]232[BH]4%1
    05C7612C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C
    @@H](CCC(=O)O)C(=O)O; OC(=O)CC[CH](NC(=O
    )N[CH](CCCCNC(=O)[C]1234[BH]567[BH]89%10
    [BH]%11%12%13[BH]58%14[BH]%11%15%16[BH]%
    12%17%18[BH]9%13%19[BH]16%10[BH]2%17%19[
    CH]3%15%18[BH]47%14%16)C(O)=O)C(O)=O; [B
    H]1234[BH]567[BH]189[BH]212[BH]33%10[BH]
    454[BH]656[BH]787[BH]911[CH]232[BH]4%105
    C7612C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)
    O)C(=O)O; OC(=O)CC[C@H](NC(=O)N[C@@H](CC
    CCNC(=O)[C]1234[BH]567[BH]89%10[BH]%11%1
    2%13[BH]58%14[BH]%11%15%16[BH]%12%17%18[
    BH]9%13%19[BH]16%10[BH]2%17%19[CH]3%15%1
    8[BH]47%14%16)C(O)=O)C(O)=O    		 (S)-2-(3-((S)-1-carboxy-5-(1,2-dicarba-closo-dodecarboranylamido) pentyl)ureido)pentanedioic acid;
    DCCBL
    17406
    DGR
    CHEMBL5274121
    ZINC000001751688    		 1 C10 H9 N3 O4 InChI=1S/C10H9N3O4/c14-8(
    3-4-9(15)16)12-13-10(17)7
    -2-1-5-11-6-7/h1-6H,(H,12
    ,14)(H,13,17)(H,15,16)/b4
    -3+;
    PMTJSWVYLYQGEU-ONEGZZNKSA-N    		 c1cc(cnc1)C(=O)NNC(=O)/C=C/C(=O)O; OC(=O
    )C=CC(=O)NNC(=O)c1cccnc1; c1cc(cnc1)C(=O
    )NNC(=O)C=CC(=O)O; OC(=O)\C=C\C(=O)NNC(=
    O)c1cccnc1; O=C(NNC(=O)\C=C\C(=O)O)c1ccc
    nc1    		 (E)-4-(2-Nicotinoylhydrazinyl)-4-oxobut-2-enoic acid
    17407
    DGS
    DB01981
    ZINC000005851134    		 17 C6 H10 O8 S InChI=1S/C6H10O8S/c7-3-2-
    1-12-4(3)5(6(8)13-2)14-15
    (9,10)11/h2-8H,1H2,(H,9,1
    0,11)/t2-,3+,4+,5-,6+/m1/
    s1;
    BBGPRYFPTZDJIZ-PHYPRBDBSA-N    		 C1[C@@H]2[C@@H]([C@H](O1)[C@H]([C@H](O2)
    O)OS(=O)(=O)O)O; O[CH]1O[CH]2CO[CH]([CH]
    2O)[CH]1O[S](O)(=O)=O; O=S(=O)(O)OC1C2OC
    C(OC1O)C2O; C1C2C(C(O1)C(C(O2)O)OS(=O)(=
    O)O)O; O[C@H]1O[C@@H]2CO[C@@H]([C@H]2O)[
    C@H]1O[S](O)(=O)=O    		 3,6-anhydro-2-O-sulfo-alpha-D-galactopyranose;
    3,6-ANHYDRO-D-GALACTOSE-2-SULFATE;
    3,6-anhydro-2-O-sulfo-alpha-D-galactose;
    3,6-anhydro-2-O-sulfo-D-galactose;
    3,6-anhydro-2-O-sulfo-galactose
    17408
    DGT
    CHEMBL477486
    DB02181
    ZINC000008215755    		 668 C10 H16 N5 O13 P3 InChI=1S/C10H16N5O13P3/c1
    1-10-13-8-7(9(17)14-10)12
    -3-15(8)6-1-4(16)5(26-6)2
    -25-30(21,22)28-31(23,24)
    27-29(18,19)20/h3-6,16H,1
    -2H2,(H,21,22)(H,23,24)(H
    2,18,19,20)(H3,11,13,14,1
    7)/t4-,5+,6+/m0/s1;
    HAAZLUGHYHWQIW-KVQBGUIXSA-N    		 c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP
    (=O)(O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=
    O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](
    O)(=O)O[P](O)(O)=O)O3; NC1=Nc2n(cnc2C(=O
    )N1)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O)O
    [P@](O)(=O)O[P](O)(O)=O)O3; O=P(O)(O)OP(
    =O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=
    O)CC3O; c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)
    CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)
    N=C(NC2=O)N    		 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE
    17409
    DGU
    ZINC000100029328    		 3 C6 H10 O7 InChI=1S/C6H10O7/c7-1-2(8
    )3(9)4(10)5(11)6(12)13/h1
    -5,8-11H,(H,12,13)/t2-,3+
    ,4+,5-/m0/s1;
    IAJILQKETJEXLJ-RSJOWCBRSA-N    		 C(=O)C(C(C(C(C(=O)O)O)O)O)O; O[CH](C=O)[
    CH](O)[CH](O)[CH](O)C(O)=O; O[C@@H](C=O)
    [C@@H](O)[C@@H](O)[C@H](O)C(O)=O; C(=O)[
    C@@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O;
    O=C(O)C(O)C(O)C(O)C(O)C=O    		 D-galacturonic acid;
    D-Galacturonate
    17410
    DGV
    CHEMBL1783826
    ZINC000071294412    		 2 C26 H33 Cl2 N3 O InChI=1S/C26H33Cl2N3O/c27
    -22-9-4-10-23(28)25(22)21
    -12-17-30(18-13-21)15-6-1
    4-29-26(32)24-11-5-16-31(
    24)19-20-7-2-1-3-8-20/h1-
    4,7-10,21,24H,5-6,11-19H2
    ,(H,29,32)/t24-/m1/s1;
    UWHDLFOAIARROU-XMMPIXPASA-N    		 Clc1cccc(Cl)c1[CH]2CCN(CCCNC(=O)[CH]3CCC
    N3Cc4ccccc4)CC2; Clc1cccc(Cl)c1C2CCN(CC2
    )CCCNC(=O)C3CCCN3Cc4ccccc4; Clc1cccc(Cl)
    c1[C@@H]2CCN(CCCNC(=O)[C@H]3CCCN3Cc4cccc
    c4)CC2; c1ccc(cc1)CN2CCCC2C(=O)NCCCN3CCC
    (CC3)c4c(cccc4Cl)Cl; c1ccc(cc1)CN2CCC[C@
    @H]2C(=O)NCCCN3CCC(CC3)c4c(cccc4Cl)Cl    		 1-benzyl-N-{3-[4-(2,6-dichlorophenyl)piperidin-1-yl]propyl}-D-prolinamide
    17411
    DGW
    CHEMBL559569
    ZINC000003964905    		 2 C24 H29 Cl2 N O InChI=1S/C24H29Cl2NO/c1-1
    6-4-2-5-20-19(16)9-8-17(1
    4-23(20)28)15-27-12-10-18
    (11-13-27)24-21(25)6-3-7-
    22(24)26/h2-7,17-18,23,28
    H,8-15H2,1H3/t17-,23-/m0/
    s1;
    OHRDCQFCAWLDBP-SBUREZEXSA-N    		 Cc1cccc2[C@@H](O)C[C@H](CCc12)CN3CC[C@@H
    ](CC3)c4c(Cl)cccc4Cl; Cc1cccc2c1CC[C@@H]
    (C[C@@H]2O)CN3CCC(CC3)c4c(cccc4Cl)Cl; Cc
    1cccc2[CH](O)C[CH](CCc12)CN3CC[CH](CC3)c
    4c(Cl)cccc4Cl; Clc1cccc(Cl)c1C2CCN(CC2)C
    C4CC(O)c3cccc(c3CC4)C; Cc1cccc2c1CCC(CC2
    O)CN3CCC(CC3)c4c(cccc4Cl)Cl    		 (5S,7S)-7-{[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
    17412
    DGX
    CHEMBL1751
    DB00390
    ZINC000242548690    		 9 C41 H64 O14 InChI=1S/C41H64O14/c1-19-
    36(47)28(42)15-34(50-19)5
    4-38-21(3)52-35(17-30(38)
    44)55-37-20(2)51-33(16-29
    (37)43)53-24-8-10-39(4)23
    (13-24)6-7-26-27(39)14-31
    (45)40(5)25(9-11-41(26,40
    )48)22-12-32(46)49-18-22/
    h12,19-21,23-31,33-38,42-
    45,47-48H,6-11,13-18H2,1-
    5H3/t19-,20-,21-,23-,24+,
    25-,26-,27+,28+,29+,30+,3
    1-,33+,34+,35+,36-,37-,38
    -,39+,40+,41+/m1/s1;
    LTMHDMANZUZIPE-PUGKRICDSA-N    		 O=C1OCC(=C1)C2CCC8(O)C2(C)C(O)CC7C8CCC6C
    C(OC5OC(C(OC4OC(C(OC3OC(C)C(O)C(O)C3)C(O
    )C4)C)C(O)C5)C)CCC67C; C[CH]1O[CH](C[CH]
    (O)[CH]1O)O[CH]2[CH](O)C[CH](O[CH]2C)O[C
    H]3[CH](O)C[CH](O[CH]3C)O[CH]4CC[C]5(C)[
    CH](CC[CH]6[CH]5C[CH](O)[C]7(C)[CH](CC[C
    ]67O)C8=CC(=O)OC8)C4; C[C@H]1O[C@H](C[C@
    H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[
    C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3
    C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H
    ]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=C
    C(=O)OC8)C4; CC1C(C(CC(O1)OC2C(OC(CC2O)O
    C3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(
    CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O; C[C@@H
    ]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O
    [C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C
    @@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]
    6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=
    CC(=O)OC8)O)C)O)C)C)C)O)O    		 DIGOXIN
    17413
    DGY
    ZINC000000895140    		 8 C3 H6 O4 InChI=1S/C3H6O4/c4-1-2(5)
    3(6)7/h2,4-5H,1H2,(H,6,7)
    /t2-/m1/s1;
    RBNPOMFGQQGHHO-UWTATZPHSA-N    		 O=C(O)C(O)CO; C(C(C(=O)O)O)O; OC[CH](O)C
    (O)=O; C([C@H](C(=O)O)O)O; OC[C@@H](O)C(
    O)=O    		 (2R)-2,3-DIHYDROXYPROPANOIC ACID
    17414
    DGZ    		 15 C57 H67 N7 O10 InChI=1S/C57H67N7O10/c1-2
    -3-6-22-50(65)60-29-14-13
    -21-47(54(59)69)63-56(71)
    49(36-40-23-27-44(28-24-4
    0)52(67)43-18-9-5-10-19-4
    3)62-51(66)38-74-33-32-73
    -31-30-61-55(70)48(37-41-
    25-26-42-17-11-12-20-45(4
    2)34-41)64-57(72)53(68)46
    (58)35-39-15-7-4-8-16-39/
    h1,4-5,7-12,15-20,23-28,3
    4,46-49,53,68H,3,6,13-14,
    21-22,29-33,35-38,58H2,(H
    2,59,69)(H,60,65)(H,61,70
    )(H,62,66)(H,63,71)(H,64,
    72)/t46-,47+,48+,49+,53+/
    m1/s1;
    DTRONJOHRJXFLK-VGMISYGZSA-N    		 C#CCCCC(=O)NCCCC[C@@H](C(=O)N)NC(=O)[C@H
    ](Cc1ccc(cc1)C(=O)c2ccccc2)NC(=O)COCCOCC
    NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](
    [C@@H](Cc5ccccc5)N)O; C#CCCCC(=O)NCCCCC(
    C(=O)N)NC(=O)C(Cc1ccc(cc1)C(=O)c2ccccc2)
    NC(=O)COCCOCCNC(=O)C(Cc3ccc4ccccc4c3)NC(
    =O)C(C(Cc5ccccc5)N)O; N[CH](Cc1ccccc1)[C
    H](O)C(=O)N[CH](Cc2ccc3ccccc3c2)C(=O)NCC
    OCCOCC(=O)N[CH](Cc4ccc(cc4)C(=O)c5ccccc5
    )C(=O)N[CH](CCCCNC(=O)CCCC#C)C(N)=O; N[C
    @H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](Cc2cc
    c3ccccc3c2)C(=O)NCCOCCOCC(=O)N[C@@H](Cc4
    ccc(cc4)C(=O)c5ccccc5)C(=O)N[C@@H](CCCCN
    C(=O)CCCC#C)C(N)=O; O=C(N)C(NC(=O)C(NC(=
    O)COCCOCCNC(=O)C(NC(=O)C(O)C(N)Cc1ccccc1
    )Cc3cc2ccccc2cc3)Cc4ccc(cc4)C(=O)c5ccccc
    5)CCCCNC(=O)CCCC#C    		 N-((2R,3S,6S,18S,21S)-2-amino-18-(4-benzoylbenzyl)-21-carbamoyl-3-hydroxy-6-(naphthalen-2-ylmethyl)-4,7,16,19-tetraoxo-1-phenyl-11,14-dioxa-5,8,17,20-tetraazapentacosan-25-yl)hex-5-ynamide
    17415
    DH1
    CHEMBL37520
    ZINC000024799342    		 5 C17 H22 N4 O4 InChI=1S/C17H22N4O4/c1-24
    -14-6-5-13(25-7-3-2-4-15(
    22)23)9-11(14)8-12-10-20-
    17(19)21-16(12)18/h5-6,9-
    10H,2-4,7-8H2,1H3,(H,22,2
    3)(H4,18,19,20,21);
    ALDCXILJAYAUTH-UHFFFAOYSA-N    		 COc1ccc(OCCCCC(O)=O)cc1Cc2cnc(N)nc2N; CO
    c1ccc(cc1Cc2cnc(nc2N)N)OCCCCC(=O)O; O=C(
    O)CCCCOc1cc(c(OC)cc1)Cc2cnc(nc2N)N    		 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE
    17416
    DH2
    CHEMBL209462
    ZINC000000105082    		 2 C15 H12 O7 InChI=1S/C15H12O7/c16-7-4
    -10(19)12-11(5-7)22-15(14
    (21)13(12)20)6-1-2-8(17)9
    (18)3-6/h1-5,14-19,21H/t1
    4-,15+/m1/s1;
    CXQWRCVTCMQVQX-CABCVRRESA-N    		 O[CH]1[CH](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c
    (O)c3; O=C2c3c(OC(c1ccc(O)c(O)c1)C2O)cc(
    O)cc3O; c1cc(c(cc1[C@H]2[C@@H](C(=O)c3c(
    cc(cc3O2)O)O)O)O)O; c1cc(c(cc1C2C(C(=O)c
    3c(cc(cc3O2)O)O)O)O)O; O[C@H]1[C@@H](Oc2
    cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3    		 (2S,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE;
    (2S,3S)-TRANS-DIHYDROQUERCETIN
    17417
    DH3
    CHEMBL300419
    ZINC000013646361    		 2 C19 H22 N4 O4 InChI=1S/C19H22N4O4/c1-26
    -15-10-12(9-14-11-22-19(2
    1)23-18(14)20)8-13(17(15)
    27-2)6-4-3-5-7-16(24)25/h
    8,10-11H,3,5,7,9H2,1-2H3,
    (H,24,25)(H4,20,21,22,23);
    JAGSWKLZBKKKJP-UHFFFAOYSA-N    		 COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1O
    C; COc1cc(cc(c1OC)C#CCCCC(=O)O)Cc2cnc(nc
    2N)N; O=C(O)CCCC#Cc1cc(cc(OC)c1OC)Cc2cnc
    (nc2N)N    		 2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNYL)]BENZYL PYRIMIDINE
    17418
    DH4    		 3 C15 H25 N3 O3 S InChI=1S/C15H25N3O3S/c1-1
    5(2)12(14(20)21)17-13(22-
    15)11(9-19)16-10-18-7-5-3
    -4-6-8-18/h9-13,17H,3-8H2
    ,1-2H3,(H,20,21)/b16-10+/
    t11-,12?,13?/m1/s1;
    GIESTXBEHWEDNC-XRSRENSCSA-N    		 CC1(C(NC(S1)[C@H](C=O)/N=C/N2CCCCCC2)C(=
    O)O)C; CC1(C)SC(NC1C(O)=O)[CH](C=O)N=CN2
    CCCCCC2; CC1(C(NC(S1)C(C=O)N=CN2CCCCCC2)
    C(=O)O)C; O=C(O)C1NC(SC1(C)C)C(/N=C/N2CC
    CCCC2)C=O; CC1(C)SC(NC1C(O)=O)[C@@H](C=O
    )N=CN2CCCCCC2    		 2-[(1R)-1-{[(E)-azepan-1-ylmethylidene]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
    Mecillinam, bound form
    17419
    DH5
    ZINC000584905529    		 4 C19 H19 Br N4 O4 S InChI=1S/C19H19BrN4O4S/c1
    -12-10-13(8-9-15(12)20)11
    -24-17(21)16(18(25)22-19(
    24)26)23(2)29(27,28)14-6-
    4-3-5-7-14/h3-10H,11,21H2
    ,1-2H3,(H,22,25,26);
    LSIKVMZORUTPRB-UHFFFAOYSA-N    		 Cc1cc(ccc1Br)CN2C(=C(C(=O)NC2=O)N(C)S(=O
    )(=O)c3ccccc3)N; CN(C1=C(N)N(Cc2ccc(Br)c
    (C)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3    		 N-(6-amino-1-(4-bromo-3-methylbenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide
    17420
    DH6
    CHEMBL5280551
    ZINC000001665286    		 1 C9 H9 N O InChI=1S/C9H9NO/c10-9(11)
    7-6-8-4-2-1-3-5-8/h1-7H,(
    H2,10,11)/b7-6+;
    APEJMQOBVMLION-VOTSOKGWSA-N    		 c1ccc(cc1)/C=C/C(=O)N; NC(=O)C=Cc1ccccc1
    ; c1ccc(cc1)C=CC(=O)N; NC(=O)\C=C\c1cccc
    c1    		 CINNAMIDE
    17421
    DH7
    ZINC000058632202    		 1 C30 H46 InChI=1S/C30H46/c1-25(2)1
    5-11-19-29(7)23-13-21-27(
    5)17-9-10-18-28(6)22-14-2
    4-30(8)20-12-16-26(3)4/h9
    -10,15-16,23-24H,11-14,19
    -22H2,1-8H3/b29-23+,30-24
    +;
    PALVLARMLPXARO-HCTXVGCHSA-N    		 CC(=CCC/C(=C/CCC(=C=CC=C=C(CC/C=C(/CCC=C
    (C)C)\C)C)C)/C)C; CC(=CCCC(=CCCC(=C=CC=C
    =C(C)CCC=C(C)CCC=C(C)C)C)C)C; CC(C)=CCCC
    (C)=CCC[C](C)=[C]=[CH][CH]=[C]=[C](C)CCC
    =C(C)CCC=C(C)C; CC(C)=CCCC(/C)=C/CC[C](C
    )=[C@@]=[CH][CH]=[C@]=[C](C)CC\C=C(/C)CC
    C=C(C)C; C(=C(\C)CC\C=C(/C)CC\C=C(/C)C)=
    C\C=C=C(/C)CC/C=C(\C)CC\C=C(/C)C    		 (6E,10R,13S,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,11,13,14,18,22-octaene;
    dehydrosqualene
    17422
    DH8
    ZINC000098208799    		 2 C27 H34 N2 O8 InChI=1S/C27H34N2O8/c1-3-
    12-13-8-16-23-27(14-6-4-5
    -7-15(14)28-23)9-17(19(13
    )24(27)35-11(2)31)29(16)2
    5(12)37-26-22(34)21(33)20
    (32)18(10-30)36-26/h3-7,1
    3,16-26,28,30,32-34H,8-10
    H2,1-2H3/b12-3+/t13-,16-,
    17-,18+,19-,20+,21-,22+,2
    3+,24+,25+,26-,27+/m0/s1;
    XIMVERLQIHPDQE-LIEAMVCMSA-N    		 CC=C1C2CC3C4C5(CC(C2C5OC(=O)C)N3C1OC6C(C
    (C(C(O6)CO)O)O)O)c7ccccc7N4; CC=C1[CH]2C
    [CH]3[CH]4Nc5ccccc5[C]46C[CH]([CH]2[CH]6
    OC(C)=O)[N]3[CH]1O[CH]7O[CH](CO)[CH](O)[
    CH](O)[CH]7O; C\C=C1/[C@@H]2C[C@H]3[C@H]
    4Nc5ccccc5[C@]46C[C@@H]([C@H]2[C@H]6OC(C
    )=O)[N@@]3[C@@H]1O[C@@H]7O[C@H](CO)[C@@H
    ](O)[C@H](O)[C@H]7O; O=C(OC6C7C5C(=C/C)\
    C(OC1OC(C(O)C(O)C1O)CO)N4C7CC63c2ccccc2N
    C3C4C5)C; C/C=C/1\[C@@H]2C[C@H]3[C@@H]4[
    C@@]5(C[C@@H]([C@H]2[C@H]5OC(=O)C)[N@]3[
    C@@H]1O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O
    6)CO)O)O)O)c7ccccc7N4    		 (2beta,7beta,16S,17R,19E,21beta)-21-(beta-D-glucopyranosyloxy)-2,7-dihydro-7,17-cyclosarpagan-17-yl acetate
    17423
    DH9
    ZINC000016052407    		 5 C29 H55 N O6 InChI=1S/C29H55NO6/c1-5-7
    -9-11-12-13-14-15-16-18-2
    4(36-29(35)26(30-22-31)20
    -23(3)4)21-27(32)25(28(33
    )34)19-17-10-8-6-2/h22-27
    ,32H,5-21H2,1-4H3,(H,30,3
    1)(H,33,34)/t24-,25-,26-,
    27-/m0/s1;
    FKUNIADJSAJLGB-FWEHEUNISA-N    		 O=C(OC(CC(O)C(C(=O)O)CCCCCC)CCCCCCCCCCC)
    C(NC=O)CC(C)C; CCCCCCCCCCC[C@@H](C[C@H](
    O)[C@H](CCCCCC)C(O)=O)OC(=O)[C@H](CC(C)C
    )NC=O; CCCCCCCCCCC[C@@H](C[C@@H]([C@H](C
    CCCCC)C(=O)O)O)OC(=O)[C@H](CC(C)C)NC=O;
    CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)O)O)OC(=O)
    C(CC(C)C)NC=O; CCCCCCCCCCC[CH](C[CH](O)[
    CH](CCCCCC)C(O)=O)OC(=O)[CH](CC(C)C)NC=O    		 (2S,3S,5S)-5-[(N-FORMYL-L-LEUCYL)OXY]-2-HEXYL-3-HYDROXYHEXADECANOIC ACID
    17424
    DHA
    DB02688    		 5 C3 H5 N O2 InChI=1S/C3H5NO2/c1-2(4)3
    (5)6/h1,4H2,(H,5,6);
    UQBOJOOOTLPNST-UHFFFAOYSA-N    		 O=C(O)C(=C)\N; NC(=C)C(O)=O; C=C(C(=O)O)
    N    		 2-AMINO-ACRYLIC ACID;
    2,3-DIDEHYDROALANINE
    17425
    DHB
    CHEMBL37537
    DB03946
    ZINC000000013246    		 4 C7 H6 O4 InChI=1S/C7H6O4/c8-5-2-1-
    4(7(10)11)3-6(5)9/h1-3,8-
    9H,(H,10,11);
    YQUVCSBJEUQKSH-UHFFFAOYSA-N    		 OC(=O)c1ccc(O)c(O)c1; O=C(O)c1cc(O)c(O)c
    c1; c1cc(c(cc1C(=O)O)O)O    		 3,4-DIHYDROXYBENZOIC ACID
    17426
    DHC
    CHEMBL145
    DB01880
    ZINC000000058172    		 43 C9 H8 O4 InChI=1S/C9H8O4/c10-7-3-1
    -6(5-8(7)11)2-4-9(12)13/h
    1-5,10-11H,(H,12,13)/b4-2
    +;
    QAIPRVGONGVQAS-DUXPYHPUSA-N    		 c1cc(c(cc1C=CC(=O)O)O)O; O=C(O)\C=C\c1cc
    (O)c(O)cc1; OC(=O)C=Cc1ccc(O)c(O)c1; c1c
    c(c(cc1\C=C\C(=O)O)O)O; OC(=O)\C=C\c1ccc
    (O)c(O)c1    		 CAFFEIC ACID;
    3,4-DIHYDROXYCINNAMIC ACID
    17427
    DHD    		 1 C5 H4 O6 InChI=1S/C5H4O6/c6-2(4(8)
    9)1-3(7)5(10)11/h1H2,(H,8
    ,9)(H,10,11);
    TVKBBTQJNQDZRU-UHFFFAOYSA-N    		 C(C(=O)C(=O)O)C(=O)C(=O)O; O=C(C(=O)O)CC
    (=O)C(=O)O; OC(=O)C(=O)CC(=O)C(O)=O    		 2,4-DIOXO-PENTANEDIOIC ACID
    17428
    DHE    		 56 C34 H32 Fe N4 O10 InChI=1S/C34H34N4O10.Fe/c
    1-15-17(5-7-27(39)40)21-1
    0-22-18(6-8-28(41)42)16(2
    )20(36-22)11-25-33(3,13-2
    9(43)44)32(48)24(38-25)12
    -26-34(4,14-30(45)46)31(4
    7)23(37-26)9-19(15)35-21;
    /h9-12H,5-8,13-14H2,1-4H3
    ,(H6,35,36,37,38,39,40,41
    ,42,43,44,45,46,47,48);/q
    ;+2/p-2/t33-,34-;/m1./s1;
    XLQCGNUTSJTZNF-YDXXJHAFSA-L    		 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=[N]7
    [Fe]3(N45)[N]8=C(C=C7C(C6=O)(C)CC(=O)O)C
    (=O)C(C8=C2)(C)CC(=O)O)C)CCC(=O)O; Cc1c2
    n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=[N]7[Fe]3
    (N45)[N]8=C(C=C7[C@@](C6=O)(C)CC(=O)O)C(
    =O)[C@](C8=C2)(C)CC(=O)O)C)CCC(=O)O; CC1
    =C(CCC(O)=O)C2=Cc3n4[Fe][N@]2C1=CC5=NC(=
    CC6=NC(=Cc4c(C)c3CCC(O)=O)[C@@](C)(CC(O)
    =O)C6=O)[C@@](C)(CC(O)=O)C5=O; CC1=C(CCC
    (O)=O)C2=Cc3n4[Fe][N]2C1=CC5=NC(=CC6=NC(
    =Cc4c(C)c3CCC(O)=O)[C](C)(CC(O)=O)C6=O)[
    C](C)(CC(O)=O)C5=O    		 HEME D
    17429
    DHF
    CHEMBL46294
    DB02015
    ZINC000004228265    		 30 C19 H21 N7 O6 InChI=1S/C19H21N7O6/c20-1
    9-25-15-14(17(30)26-19)23
    -11(8-22-15)7-21-10-3-1-9
    (2-4-10)16(29)24-12(18(31
    )32)5-6-13(27)28/h1-4,12,
    21H,5-8H2,(H,24,29)(H,27,
    28)(H,31,32)(H4,20,22,25,
    26,30)/t12-/m0/s1;
    OZRNSSUDZOLUSN-LBPRGKRZSA-N    		 NC1=NC(=O)C2=C(NCC(=N2)CNc3ccc(cc3)C(=O)
    N[CH](CCC(O)=O)C(O)=O)N1; O=C(O)C(NC(=O)
    c1ccc(cc1)NCC2=NC=3C(=O)N=C(NC=3NC2)N)CC
    C(=O)O; c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O
    )NCC2=NC3=C(NC2)NC(=NC3=O)N; c1cc(ccc1C(
    =O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=NC3=C(NC
    2)NC(=NC3=O)N; NC1=NC(=O)C2=C(NCC(=N2)CN
    c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N
    1    		 DIHYDROFOLIC ACID
    17430
    DHG
    DB07657    		 2 C20 H42 N O6 P InChI=1S/C20H42NO6P/c1-3-
    5-7-8-9-10-11-12-13-15-20
    (23)21-19(14-6-4-2)18-27-
    28(24,25)26-17-16-22/h19,
    22H,3-18H2,1-2H3,(H,21,23
    )(H,24,25)/t19-/m1/s1;
    SLLQAGCLXXPCKZ-LJQANCHMSA-N    		 CCCCCCCCCCCC(=O)NC(CCCC)COP(=O)(O)OCCO;
    CCCCCCCCCCCC(=O)N[C@H](CCCC)CO[P@](O)(=O
    )OCCO; CCCCCCCCCCCC(=O)N[C@H](CCCC)CO[P@
    @](=O)(O)OCCO; CCCCCCCCCCCC(=O)N[CH](CCC
    C)CO[P](O)(=O)OCCO; O=P(OCC(NC(=O)CCCCCC
    CCCCC)CCCC)(OCCO)O    		 PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ESTER
    17431
    DHH
    ZINC000033821269    		 3 C7 H15 N O4 InChI=1S/C7H15NO4/c8-5(7(
    11)12)3-1-2-4-6(9)10/h5-6
    ,9-10H,1-4,8H2,(H,11,12)/
    t5-/m0/s1;
    KSOGSUKZGWOZJN-YFKPBYRVSA-N    		 O=C(O)C(N)CCCCC(O)O; C(CCC(O)O)CC(C(=O)O
    )N; N[CH](CCCCC(O)O)C(O)=O; C(CCC(O)O)C[
    C@@H](C(=O)O)N; N[C@@H](CCCCC(O)O)C(O)=O    		 (S)-2-AMINO-7,7-DIHYDROXYHEPTANOIC ACID
    17432
    DHI    		 5 C6 H10 N3 O2 InChI=1S/C6H9N3O2/c7-5(6(
    10)11)1-4-2-8-3-9-4/h2-3,
    5H,1,7H2,(H,8,9)(H,10,11)
    /p+1/t5-/m1/s1;
    HNDVDQJCIGZPNO-RXMQYKEDSA-O    		 c1c([nH+]c[nH]1)CC(C(=O)O)N; N[CH](Cc1c[
    nH]c[nH+]1)C(O)=O; N[C@H](Cc1c[nH]c[nH+]
    1)C(O)=O; O=C(O)C(N)Cc1cnc[nH+]1; c1c([n
    H+]c[nH]1)C[C@H](C(=O)O)N    		 D-HISTIDINE
    17433
    DHJ    		 0 C7 H11 O7 P InChI=1S/C7H11O7P/c8-5(3-
    7(11)12)4-15(13,14)2-1-6(
    9)10/h1-4H2,(H,9,10)(H,11
    ,12)(H,13,14);
    YKFFQOHPUCXFLE-UHFFFAOYSA-N    		 C(C[P@](=O)(CC(=O)CC(=O)O)O)C(=O)O; OC(=
    O)CC[P@](O)(=O)CC(=O)CC(O)=O; C(CP(=O)(C
    C(=O)CC(=O)O)O)C(=O)O; O=C(O)CCP(=O)(O)C
    C(=O)CC(=O)O; OC(=O)CC[P](O)(=O)CC(=O)CC
    (O)=O    		 4-(2-CARBOXYETHYL)(HYDROXY)PHOSPHORYL]-3-OXOBUTANOIC ACID;
    4-[(2-CARBOXYETHYL)HYDROXYPHOSPHINYL] 3-OXOBUTYRIC ACID
    17434
    DHK
    ZINC000103539000    		 21 C7 H10 O5 InChI=1S/C7H10O5/c8-4-1-3
    (7(11)12)2-5(9)6(4)10/h1,
    3,5-6,8-10H,2H2,(H,11,12)
    /t3-,5-,6-/m1/s1;
    YVYKOQWMJZXRRM-UYFOZJQFSA-N    		 O[C@@H]1C[C@@H](C=C(O)[C@H]1O)C(O)=O; O[
    CH]1C[CH](C=C(O)[CH]1O)C(O)=O; C1[C@@H](
    C=C([C@H]([C@@H]1O)O)O)C(=O)O; C1C(C=C(C
    (C1O)O)O)C(=O)O; O=C(O)C1C=C(O)C(O)C(O)C
    1    		 3-DEHYDROSHIKIMATE
    17435
    DHL
    CHEMBL602
    DB00847
    ZINC000008034121    		 47 C2 H7 N S InChI=1S/C2H7NS/c3-1-2-4/
    h4H,1-3H2;
    UFULAYFCSOUIOV-UHFFFAOYSA-N    		 SCCN; C(CS)N; NCCS 2-AMINO-ETHANETHIOL;
    2,3-DESHYDROLANTHIONINE
    17436
    DHM
    ZINC000002017308    		 4 C10 H20 O InChI=1S/C10H20O/c1-5-9(2
    )7-6-8-10(3,4)11/h5,9,11H
    ,1,6-8H2,2-4H3/t9-/m0/s1;
    XSNQECSCDATQEL-VIFPVBQESA-N    		 C[C@H](CCCC(C)(C)O)C=C; CC(CCCC(C)(C)O)C
    =C; C[CH](CCCC(C)(C)O)C=C; OC(C)(C)CCCC(
    \C=C)C    		 2,6-DIMETHYL-7-OCTEN-2-OL
    17437
    DHN    		 0 C5 H11 N O3 InChI=1/C5H11NO3/c6-4(5(8
    )9)2-1-3-7/h4,7H,1-3,6H2,
    (H,8,9)/t4-/m0/s1/f/h8H;
    CZWARROQQFCFJB-PLBDYLFSDL    		 N[CH](CCCO)C(O)=O; N[C@@H](CCCO)C(O)=O;
    C(CC(C(=O)O)N)CO; C(C[C@@H](C(=O)O)N)CO;
    O=C(O)C(N)CCCO    		 5-HYDROXY NORVALINE
    17438
    DHO    		 0 C24 H40 O4 InChI=1/C24H40O4/c1-14(4-
    9-22(27)28)18-7-8-19-17-6
    -5-15-12-16(25)10-11-23(1
    5,2)20(17)13-21(26)24(18,
    19)3/h14-21,25-26H,4-13H2
    ,1-3H3,(H,27,28)/t14-,15-
    ,16-,17+,18-,19+,20+,21+,
    23+,24-/m1/s1/f/h27H;
    KXGVEGMKQFWNSR-WHIRJYKVDZ    		 C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C
    [CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C; C[C
    @H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H]
    (C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)
    O)C)O)C; CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC
    4C3(CCC(C4)O)C)O)C; C[C@H](CCC(O)=O)[C@H
    ]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@
    ]4(C)[C@H]3C[C@H](O)[C@]12C; O=C(O)CCC(C
    4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C    		 DEOXYCHOLIC ACID
    17439
    DHP
    DB03064
    ZINC000053684140    		 1 C14 H23 N O3 InChI=1S/C14H23NO3/c1-2-3
    -4-5-6-7-8-9-10-11-12(16)
    14(18)15-13(11)17/h2-10H2
    ,1H3,(H2,15,16,17,18);
    LXIDJQZEXUQBGG-UHFFFAOYSA-N    		 CCCCCCCCCCC1=C(C(=O)NC1=O)O; CCCCCCCCCCC
    1=C(O)C(=O)NC1=O; O=C1C(=C(O)C(=O)N1)CCC
    CCCCCCC    		 3-DECYL-2,5-DIOXO-4-HYDROXY-3-PYRROLINE
    17440
    DHQ
    CHEMBL125200
    DB03722
    ZINC000003803136    		 1 C10 H11 N O InChI=1S/C10H11NO/c1-7-3-
    2-4-9-8(7)5-6-11-10(9)12/
    h2-4H,5-6H2,1H3,(H,11,12);
    RLLZPXDJYADIEU-UHFFFAOYSA-N    		 Cc1cccc2c1CCNC2=O; O=C2c1cccc(c1CCN2)C;
    Cc1cccc2C(=O)NCCc12    		 3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE
    17441
    DHR
    DB03430
    ZINC000008100932    		 3 C8 H7 N O2 InChI=1S/C8H7NO2/c9-5-8(1
    1)6-1-3-7(10)4-2-6/h1-4,8
    ,10-11H/t8-/m1/s1;
    HOOOPXDSCKBLFG-MRVPVSSYSA-N    		 c1cc(ccc1C(C#N)O)O; O[CH](C#N)c1ccc(O)cc
    1; O[C@H](C#N)c1ccc(O)cc1; N#CC(O)c1ccc(
    O)cc1; c1cc(ccc1[C@@H](C#N)O)O    		 (2S)-HYDROXY(4-HYDROXYPHENYL)ETHANENITRILE
    17442
    DHS
    DB03746    		 10 C7 H10 N O4 InChI=1S/C7H11NO4/c8-4-1-
    3(7(11)12)2-5(9)6(4)10/h1
    ,4-6,9-10H,2,8H2,(H,11,12
    )/p-1/t4-,5+,6+/m0/s1;
    WPZSUTUAATWRPU-KVQBGUIXSA-M    		 C1C(C(C(C=C1C(=O)[O-])N)O)O; N[C@H]1C=C(
    C[C@@H](O)[C@@H]1O)C([O-])=O; N[CH]1C=C(
    C[CH](O)[CH]1O)C([O-])=O; [O-]C(=O)C1=CC
    (N)C(O)C(O)C1; C1[C@H]([C@@H](C(C=C1C(=O
    )[O-])N)O)O    		 3-AMINO-4,5-DIHYDROXY-CYCLOHEX-1-ENECARBOXYLATE
    17443
    DHT
    CHEMBL27769
    DB02901
    ZINC000003814360    		 58 C19 H30 O2 InChI=1S/C19H30O2/c1-18-9
    -7-13(20)11-12(18)3-4-14-
    15-5-6-17(21)19(15,2)10-8
    -16(14)18/h12,14-17,21H,3
    -11H2,1-2H3/t12-,14-,15-,
    16-,17-,18-,19-/m0/s1;
    NVKAWKQGWWIWPM-ABEVXSGRSA-N    		 C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C
    @]34C)[C@@H]1CC[C@@H]2O; C[C@]12CCC(=O)C
    [C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[
    C@@H]4O)C; C[C]12CC[CH]3[CH](CC[CH]4CC(=
    O)CC[C]34C)[CH]1CC[CH]2O; CC12CCC(=O)CC1
    CCC3C2CCC4(C3CCC4O)C; O=C2CC1CCC3C(C1(C)
    CC2)CCC4(C3CCC4O)C    		 5-ALPHA-DIHYDROTESTOSTERONE
    17444
    DHU    		 0 C9 H15 N2 O9 P InChI=1/C9H15N2O9P/c12-5-
    1-2-11(9(15)10-5)8-7(14)6
    (13)4(20-8)3-19-21(16,17)
    18/h4,6-8,13-14H,1-3H2,(H
    ,10,12,15)(H2,16,17,18)/t
    4-,6-,7-,8-/m1/s1/f/h10,1
    6-17H;
    NBWDKGJHOHJBRJ-UUVCVCPKDX    		 C1CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O
    )O; C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H](
    [C@H](O2)COP(=O)(O)O)O)O; O[C@H]1[C@@H](
    O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2CCC(=O)
    NC2=O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(
    O)=O)N2CCC(=O)NC2=O; O=C1N(CCC(=O)N1)C2O
    C(C(O)C2O)COP(=O)(O)O    		 5,6-DIHYDROURIDINE-5'-PHOSPHATE
    17445
    DHV
    ZINC000001715400    		 0 C5 H11 N O3 InChI=1S/C5H11NO3/c1-5(2,
    9)3(6)4(7)8/h3,9H,6H2,1-2
    H3,(H,7,8)/t3-/m0/s1;
    LDRFQSZFVGJGGP-VKHMYHEASA-N    		 CC(C)(O)[CH](N)C(O)=O; CC(C)(C(C(=O)O)N)
    O; CC(C)([C@H](C(=O)O)N)O; CC(C)(O)[C@@H
    ](N)C(O)=O; O=C(O)C(N)C(O)(C)C    		 3-hydroxy-D-valine;
    D-beta-hydroxyvaline
    17446
    DHY
    CHEMBL1284
    DB01702
    ZINC000000388555    		 32 C8 H8 O4 InChI=1S/C8H8O4/c9-6-2-1-
    5(3-7(6)10)4-8(11)12/h1-3
    ,9-10H,4H2,(H,11,12);
    CFFZDZCDUFSOFZ-UHFFFAOYSA-N    		 c1cc(c(cc1CC(=O)O)O)O; OC(=O)Cc1ccc(O)c(
    O)c1; O=C(O)Cc1cc(O)c(O)cc1    		 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID
    17447
    DHZ
    CHEMBL1232227
    ZINC000033821270    		 1 C9 H14 N2 O5 InChI=1S/C9H14N2O5/c12-4-
    5-6(13)7(14)8(16-5)11-3-1
    -2-10-9(11)15/h1,3,5-8,12
    -14H,2,4H2,(H,10,15)/t5-,
    6-,7-,8-/m1/s1;
    NVRAAJMSMZQKRW-WCTZXXKLSA-N    		 C1C=CN(C(=O)N1)C2C(C(C(O2)CO)O)O; OC[C@H
    ]1O[C@H]([C@H](O)[C@@H]1O)N2C=CCNC2=O; C
    1C=CN(C(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](
    O2)CO)O)O; OC[CH]1O[CH]([CH](O)[CH]1O)N2
    C=CCNC2=O; O=C1NCC=CN1C2OC(C(O)C2O)CO    		 3,4-DIHYDRO-1H-PYRIMIDIN-2-ONE NUCLEOSIDE
    17448
    DI
    ZINC000013522804    		 1 C10 H13 N4 O7 P InChI=1S/C10H13N4O7P/c15-
    5-1-7(21-6(5)2-20-22(17,1
    8)19)14-4-13-8-9(14)11-3-
    12-10(8)16/h3-7,15H,1-2H2
    ,(H,11,12,16)(H2,17,18,19
    )/t5-,6+,7+/m0/s1;
    PHNGFPPXDJJADG-RRKCRQDMSA-N    		 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(
    =O)NC=Nc23; c1nc2c(n1C3CC(C(O3)COP(=O)(O
    )O)O)N=CNC2=O; O[C@H]1C[C@@H](O[C@@H]1CO
    [P](O)(O)=O)n2cnc3C(=O)NC=Nc23; O=C1c2nc
    n(c2N=CN1)C3OC(C(O)C3)COP(=O)(O)O; c1nc2
    c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O
    )N=CNC2=O    		 2'-DEOXYINOSINE-5'-MONOPHOSPHATE
    17449
    DI0
    CHEMBL1237072
    DB00954
    ZINC000096095661    		 0 C42 H78 N2 O14 InChI=1S/C42H78N2O14/c1-1
    5-29-42(10,49)37-24(4)32(
    43-30(56-37)21-52-17-16-5
    0-13)22(2)19-40(8,48)36(5
    8-39-33(45)28(44(11)12)18
    -23(3)53-39)25(5)34(26(6)
    38(47)55-29)57-31-20-41(9
    ,51-14)35(46)27(7)54-31/h
    22-37,39,43,45-46,48-49H,
    15-21H2,1-14H3/t22-,23-,2
    4+,25+,26-,27+,28+,29-,30
    -,31+,32+,33-,34+,35+,36-
    ,37-,39+,40-,41-,42-/m1/s
    1;
    WLOHNSSYAXHWNR-DWIOZXRMSA-N    		 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@
    @](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@
    @H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C
    )C)[C@](C)(O)C[C@@H](C)[C@@H]4N[C@@H](CO
    CCOC)O[C@H]([C@H]4C)[C@]1(C)O; CC[C@@H]1
    [C@@]([C@H]2[C@H]([C@H]([C@@H](C[C@@]([C
    @@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]
    3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@
    H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O
    )C)N[C@H](O2)COCCOC)C)(C)O; CCC1C(C2C(C(
    C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)
    (C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)NC
    (O2)COCCOC)C)(C)O; CC[CH]1OC(=O)[CH](C)[
    CH](O[CH]2C[C](C)(OC)[CH](O)[CH](C)O2)[C
    H](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(C
    )C)[C](C)(O)C[CH](C)[CH]4N[CH](COCCOC)O[
    CH]([CH]4C)[C]1(C)O; COC1(C)CC(OC(C1O)C)
    OC3C(C)C(=O)OC(CC)C(C)(O)C2C(C)C(NC(O2)C
    OCCOC)C(CC(C(C3C)OC4C(C(CC(O4)C)N(C)C)O)
    (C)O)C    		 Dirithromycin;
    (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-3-ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethy l-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-7 -yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside
    17450
    DI1
    CHEMBL3421914
    ZINC000096174842    		 1 C30 H31 F3 N4 O3 InChI=1S/C30H31F3N4O3/c1-
    3-36-10-12-37(13-11-36)18
    -21-6-5-20(15-25(21)30(31
    ,32)33)29(39)34-23-7-4-19
    (2)27(17-23)40-24-8-9-26-
    22(14-24)16-28(38)35-26/h
    4-9,14-15,17H,3,10-13,16,
    18H2,1-2H3,(H,34,39)(H,35
    ,38);
    AOZPVMOOEJAZGK-UHFFFAOYSA-N    		 CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3c
    cc(C)c(Oc4ccc5NC(=O)Cc5c4)c3; O=C5Nc4c(c
    c(Oc1c(ccc(c1)NC(=O)c2ccc(c(c2)C(F)(F)F)
    CN3CCN(CC)CC3)C)cc4)C5; CCN1CCN(CC1)Cc2c
    cc(cc2C(F)(F)F)C(=O)Nc3ccc(c(c3)Oc4ccc5c
    (c4)CC(=O)N5)C    		 4-[(4-ethylpiperazin-1-yl)methyl]-n-{4-methyl-3-[(2-oxo-2,3-dihydro-1h-indol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide
    17451
    DI2
    CHEMBL100109
    DB07658
    ZINC000169748501    		 1 C21 H33 B N4 O5 InChI=1S/C21H33BN4O5/c1-1
    5(27)24-17(14-16-8-3-2-4-
    9-16)21(29)26-13-7-10-18(
    26)20(28)25-19(22(30)31)1
    1-5-6-12-23/h2-4,8-9,17-1
    9,30-31H,5-7,10-14,23H2,1
    H3,(H,24,27)(H,25,28)/t17
    -,18+,19+/m1/s1;
    UCQIHCRMWNRFNP-QYZOEREBSA-N    		 CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=
    O)N[CH](CCCCN)B(O)O; B([C@H](CCCCN)NC(=O
    )[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O
    )C)(O)O; O=C(NC(B(O)O)CCCCN)C2N(C(=O)C(N
    C(=O)C)Cc1ccccc1)CCC2; CC(=O)N[C@H](Cc1c
    cccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN
    )B(O)O; B(C(CCCCN)NC(=O)C1CCCN1C(=O)C(Cc
    2ccccc2)NC(=O)C)(O)O    		 AC-(D)PHE-PRO-BOROLYS-OH
    17452
    DI3
    ZINC000195813491    		 1 C22 H34 B N5 O5 InChI=1S/C22H34BN5O5/c1-1
    5(29)26-17(14-16-8-3-2-4-
    9-16)22(31)28-13-7-10-18(
    28)21(30)27-19(23(32)33)1
    1-5-6-12-20(24)25/h2-4,8-
    9,17-19,32-33H,5-7,10-14H
    2,1H3,(H3,24,25)(H,26,29)
    (H,27,30)/t17-,18+,19+/m1
    /s1;
    HRJAZDKYNLOJRB-QYZOEREBSA-N    		 CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=
    O)N[CH](CCCCC(N)=N)B(O)O; B([C@H](CCCCC(
    =N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2cc
    ccc2)NC(=O)C)(O)O; CC(=O)N[C@H](Cc1ccccc
    1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCC(N)=
    N)B(O)O; B(C(CCCCC(=N)N)NC(=O)C1CCCN1C(=
    O)C(Cc2ccccc2)NC(=O)C)(O)O; O=C(NC(B(O)O
    )CCCCC(=[N@H])N)C2N(C(=O)C(NC(=O)C)Cc1cc
    ccc1)CCC2    		 AC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-GLYCINE-OH
    17453
    DI4
    DB07659
    ZINC000169748502    		 1 C22 H35 B N4 O5 InChI=1S/C22H35BN4O5/c1-1
    6(28)25-18(15-17-9-4-2-5-
    10-17)22(30)27-14-8-11-19
    (27)21(29)26-20(23(31)32)
    12-6-3-7-13-24/h2,4-5,9-1
    0,18-20,31-32H,3,6-8,11-1
    5,24H2,1H3,(H,25,28)(H,26
    ,29)/t18-,19+,20+/m1/s1;
    AILSWIBFGYYZTK-AABGKKOBSA-N    		 B(C(CCCCCN)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2
    )NC(=O)C)(O)O; CC(=O)N[C@H](Cc1ccccc1)C(
    =O)N2CCC[C@H]2C(=O)N[C@@H](CCCCCN)B(O)O;
    O=C(NC(B(O)O)CCCCCN)C2N(C(=O)C(NC(=O)C)
    Cc1ccccc1)CCC2; B([C@H](CCCCCN)NC(=O)[C@
    @H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C)(
    O)O; CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH
    ]2C(=O)N[CH](CCCCCN)B(O)O    		 AC-(D)PHE-PRO-BOROHOMOLYS-OH
    17454
    DI5
    DB07660
    ZINC000169748503    		 1 C20 H31 B N4 O5 InChI=1S/C20H31BN4O5/c1-1
    4(26)23-16(13-15-7-3-2-4-
    8-15)20(28)25-12-6-9-17(2
    5)19(27)24-18(21(29)30)10
    -5-11-22/h2-4,7-8,16-18,2
    9-30H,5-6,9-13,22H2,1H3,(
    H,23,26)(H,24,27)/t16-,17
    +,18+/m1/s1;
    YKWKWNKWBGQECF-SQNIBIBYSA-N    		 O=C(NC(B(O)O)CCCN)C2N(C(=O)C(NC(=O)C)Cc1
    ccccc1)CCC2; CC(=O)N[CH](Cc1ccccc1)C(=O)
    N2CCC[CH]2C(=O)N[CH](CCCN)B(O)O; B([C@H]
    (CCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2c
    cccc2)NC(=O)C)(O)O; CC(=O)N[C@H](Cc1cccc
    c1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)B(O
    )O; B(C(CCCN)NC(=O)C1CCCN1C(=O)C(Cc2cccc
    c2)NC(=O)C)(O)O    		 AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH
    17455
    DI6
    ZINC000000112609    		 1 C6 H8 N2 O4 InChI=1S/C6H8N2O4/c9-4(10
    )2-1-3-5(11)8-6(12)7-3/h3
    H,1-2H2,(H,9,10)(H2,7,8,1
    1,12)/t3-/m0/s1;
    VWFWNXQAMGDPGG-VKHMYHEASA-N    		 OC(=O)CC[CH]1NC(=O)NC1=O; OC(=O)CC[C@@H]
    1NC(=O)NC1=O; O=C1NC(C(=O)N1)CCC(=O)O; C
    (CC(=O)O)[C@H]1C(=O)NC(=O)N1; C(CC(=O)O)
    C1C(=O)NC(=O)N1    		 3-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]PROPANOIC ACID
    17456
    DI7
    CHEMBL180386
    ZINC000006069971    		 0 C11 H15 N O3 InChI=1S/C11H15NO3/c1-6-3
    -8(13)4-7(2)9(6)5-10(12)1
    1(14)15/h3-4,10,13H,5,12H
    2,1-2H3,(H,14,15)/t10-/m0
    /s1;
    LSNDLIKCFHLFKO-JTQLQIEISA-N    		 O=C(O)C(N)Cc1c(cc(O)cc1C)C; Cc1cc(O)cc(C
    )c1C[CH](N)C(O)=O; Cc1cc(O)cc(C)c1C[C@H]
    (N)C(O)=O; Cc1cc(cc(c1CC(C(=O)O)N)C)O; C
    c1cc(cc(c1C[C@@H](C(=O)O)N)C)O    		 2,6-dimethyl-L-tyrosine
    17457
    DI8
    CHEMBL447576
    ZINC000003881715    		 0 C10 H11 N O2 InChI=1S/C10H11NO2/c12-10
    (13)9-5-7-3-1-2-4-8(7)6-1
    1-9/h1-4,9,11H,5-6H2,(H,1
    2,13)/t9-/m0/s1;
    BWKMGYQJPOAASG-VIFPVBQESA-N    		 OC(=O)[C@@H]1Cc2ccccc2CN1; O=C(O)C2NCc1c
    cccc1C2; c1ccc2c(c1)CC(NC2)C(=O)O; c1ccc
    2c(c1)C[C@H](NC2)C(=O)O; OC(=O)[CH]1Cc2c
    cccc2CN1    		 (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
    17458
    DI9
    ZINC000016052087    		 1 C10 H20 N O3 P InChI=1S/C10H20NO3P/c11-1
    5(12,13-9-5-1-2-6-9)14-10
    -7-3-4-8-10/h9-10H,1-8H2,
    (H2,11,12);
    BDYGAPLPLXNVSE-UHFFFAOYSA-N    		 C1CCC(C1)OP(=O)(N)OC2CCCC2; N[P](=O)(OC1
    CCCC1)OC2CCCC2; O=P(OC1CCCC1)(OC2CCCC2)N    		 DICYCLOPENTYL PHOSPHORAMIDATE
    17459
    DIA
    CHEMBL29392
    DB04333
    ZINC000001677582    		 7 C8 H20 N2 InChI=1S/C8H20N2/c9-7-5-3
    -1-2-4-6-8-10/h1-10H2;
    PWGJDPKCLMLPJW-UHFFFAOYSA-N    		 C(CCCCN)CCCN; NCCCCCCCCN OCTANE 1,8-DIAMINE;
    1,8-DIAMINOOCTANE;
    OCTAMETHYLENEDIAMINE;
    1,8-OCTANEDIAMINE
    17460
    DIB
    CHEMBL1232234
    ZINC000001587811    		 0 C5 H14 N2 InChI=1S/C5H14N2/c1-7(2)5
    -3-4-6/h3-6H2,1-2H3;
    IUNMPGNGSSIWFP-UHFFFAOYSA-N    		 CN(C)CCCN; NCCCN(C)C 3-AMINO-(DIMETHYLPROPYLAMINE)
    17461
    DIC
    CHEMBL24983
    DB04459
    ZINC000000388510    		 1 C9 H4 Cl2 O2 InChI=1S/C9H4Cl2O2/c10-7-
    5-3-1-2-4-6(5)9(12)13-8(7
    )11/h1-4H;
    SUGXUUGGLDCZKB-UHFFFAOYSA-N    		 ClC=1OC(=O)c2ccccc2C=1Cl; ClC1=C(Cl)c2cc
    ccc2C(=O)O1; c1ccc2c(c1)C(=C(OC2=O)Cl)Cl    		 3,4-DICHLOROISOCOUMARIN
    17462
    DID
    CHEMBL25105
    DB03808
    ZINC000001705403    		 1 C20 H26 N4 O2 InChI=1S/C20H26N4O2/c21-1
    9(22)15-5-9-17(10-6-15)25
    -13-3-1-2-4-14-26-18-11-7
    -16(8-12-18)20(23)24/h5-1
    2H,1-4,13-14H2,(H3,21,22)
    (H3,23,24);
    OQLKNTOKMBVBKV-UHFFFAOYSA-N    		 c1cc(ccc1C(=N)N)OCCCCCCOc2ccc(cc2)C(=N)N
    ; NC(=N)c1ccc(OCCCCCCOc2ccc(cc2)C(N)=N)c
    c1; O(c1ccc(cc1)C(=[N@H])N)CCCCCCOc2ccc(
    C(=[N@H])N)cc2    		 4,4'[1,6-HEXANEDIYLBIS(OXY)]BISBENZENECARBOXIMIDAMIDE
    17463
    DIE
    CHEMBL30014
    ZINC000002004532    		 2 C10 H14 O InChI=1S/C10H14O/c1-3-8-6
    -5-7-9(4-2)10(8)11/h5-7,1
    1H,3-4H2,1-2H3;
    METWAQRCMRWDAW-UHFFFAOYSA-N    		 CCc1cccc(CC)c1O; Oc1c(cccc1CC)CC; CCc1cc
    cc(c1O)CC    		 2,6-diethylphenol
    17464
    DIF
    CHEMBL139
    DB00586
    ZINC000000001281    		 50 C14 H11 Cl2 N O2 InChI=1S/C14H11Cl2NO2/c15
    -10-5-3-6-11(16)14(10)17-
    12-7-2-1-4-9(12)8-13(18)1
    9/h1-7,17H,8H2,(H,18,19);
    DCOPUUMXTXDBNB-UHFFFAOYSA-N    		 c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl; OC(=
    O)Cc1ccccc1Nc2c(Cl)cccc2Cl; Clc2cccc(Cl)
    c2Nc1ccccc1CC(=O)O    		 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID;
    DICLOFENAC
    17465
    DIG
    CHEMBL259905
    ZINC000003870709    		 2 C6 H13 N O4 InChI=1S/C6H13NO4/c8-1-3-
    5(10)6(11)4(2-9)7-3/h3-11
    H,1-2H2/t3-,4+,5-,6-/m1/s
    1;
    PFYHYHZGDNWFIF-JGWLITMVSA-N    		 C(C1C(C(C(N1)CO)O)O)O; C([C@H]1[C@H]([C@
    @H]([C@H](N1)CO)O)O)O; OC[C@@H]1N[C@H](C
    O)[C@@H](O)[C@@H]1O; OC[CH]1N[CH](CO)[CH
    ](O)[CH]1O; OC1C(NC(CO)C1O)CO    		 2,5-DIDEOXY-2,5-IMINO-D-GLUCITOL
    17466
    DIH    		 43 C12 H17 N4 O3 InChI=1S/C12H16N4O3/c17-5
    -8-3-16(4-9(8)18)2-7-1-13
    -11-10(7)14-6-15-12(11)19
    /h1,6,8-9,13,17-18H,2-5H2
    ,(H,14,15,19)/p+1/t8-,9+/
    m1/s1;
    AFNHHLILYQEHKK-BDAKNGLRSA-O    		 c1c(c2c([nH]1)C(=O)NC=N2)C[NH+]3CC(C(C3)
    O)CO; c1c(c2c([nH]1)C(=O)NC=N2)C[NH+]3C[
    C@@H]([C@H](C3)O)CO; OC[CH]1C[NH+](C[CH]
    1O)Cc2c[nH]c3C(=O)NC=Nc23; OC[C@H]1C[NH+
    ](C[C@@H]1O)Cc2c[nH]c3C(=O)NC=Nc23    		 7-[[(3R,4R)-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
    17467
    DII
    CHEMBL1232236
    DB02127
    ZINC000002039561    		 4 C7 H17 O3 P InChI=1S/C7H17O3P/c1-6(2)
    9-11(5,8)10-7(3)4/h6-7H,1
    -5H3;
    WOAFDHWYKSOANX-UHFFFAOYSA-N    		 CC(C)OP(=O)(C)OC(C)C; CC(C)O[P](C)(=O)OC
    (C)C; O=P(OC(C)C)(OC(C)C)C    		 METHYLPHOSPHONIC ACID DIISOPROPYL ESTER
    17468
    DIJ
    ZINC000019682858    		 6 C9 H9 Br O InChI=1S/C9H9BrO/c10-9-5-
    3-8(4-6-9)2-1-7-11/h3-7H,
    1-2H2;
    RXZJWVPNFPPSEM-UHFFFAOYSA-N    		 c1cc(ccc1CCC=O)Br; Brc1ccc(CCC=O)cc1 3-(4-bromophenyl)propanal
    17469
    DIK
    ZINC000058638408    		 4 C18 H23 N O4 InChI=1S/C18H23NO4/c1-13(
    2)12-16(20)11-8-14-6-9-15
    (10-7-14)19-17(21)4-3-5-1
    8(22)23/h6-7,9-10,12H,3-5
    ,8,11H2,1-2H3,(H,19,21)(H
    ,22,23);
    SZAPYZUSRJAHQP-UHFFFAOYSA-N    		 CC(=CC(=O)CCc1ccc(cc1)NC(=O)CCCC(=O)O)C;
    CC(C)=CC(=O)CCc1ccc(NC(=O)CCCC(O)=O)cc1
    ; O=C(O)CCCC(=O)Nc1ccc(cc1)CCC(=O)\C=C(/
    C)C    		 5-{[4-(5-methyl-3-oxohex-4-en-1-yl)phenyl]amino}-5-oxopentanoic acid
    17470
    DIL
    ZINC000000388313    		 0 C6 H13 N O2 InChI=1S/C6H13NO2/c1-3-4(
    2)5(7)6(8)9/h4-5H,3,7H2,1
    -2H3,(H,8,9)/t4-,5-/m1/s1;
    AGPKZVBTJJNPAG-RFZPGFLSSA-N    		 CC[C@@H](C)[C@@H](N)C(O)=O; CCC(C)C(C(=O
    )O)N; CC[CH](C)[CH](N)C(O)=O; O=C(O)C(N)
    C(C)CC; CC[C@@H](C)[C@H](C(=O)O)N    		 D-ISOLEUCINE
    17471
    DIM    		 0 C14 H20 N9 O3 InChI=1S/C14H19N9O3/c1-22
    -5-9(18-7-24)19-12(22)14(
    26)21-10-6-23(2)11(20-10)
    13(25)17-4-3-8(15)16/h5-7
    H,3-4H2,1-2H3,(H3,15,16)(
    H,17,25)(H,18,24)(H,21,26
    )/p+1;
    WISSDOJERIUENW-UHFFFAOYSA-O    		 Cn1cc(NC=O)nc1C(=O)Nc2cn(C)c(n2)C(=O)NCC
    C(N)=[NH2+]; Cn1cc(nc1C(=O)Nc2cn(c(n2)C(
    =O)NCCC(=[NH2+])N)C)NC=O; O=C(c2nc(NC(=O
    )c1nc(NC=O)cn1C)cn2C)NCCC(=[NH2+])\N    		 DIIMIDAZOLE LEXITROPSIN
    17472
    DIN
    CHEMBL204394
    DB07661
    ZINC000000388551    		 2 C10 H8 O2 InChI=1S/C10H8O2/c11-8-4-
    5-9-7(6-8)2-1-3-10(9)12/h
    1-6,11-12H;
    FZZQNEVOYIYFPF-UHFFFAOYSA-N    		 c1cc2cc(ccc2c(c1)O)O; Oc1ccc2c(O)cccc2c1
    ; Oc1cccc2c1ccc(O)c2    		 1,6-DIHYDROXY NAPHTHALENE
    17473
    DIO
    CHEMBL453716
    DB03316
    ZINC000001648204    		 0 C4 H8 O2 InChI=1S/C4H8O2/c1-2-6-4-
    3-5-1/h1-4H2;
    RYHBNJHYFVUHQT-UHFFFAOYSA-N    		 C1COCCO1; O1CCOCC1 1,4-DIETHYLENE DIOXIDE
    17474
    DIP
    CHEMBL1232240
    ZINC000001693404    		 0 C10 H23 N InChI=1S/C10H23N/c1-3-5-7
    -9-11-10-8-6-4-2/h11H,3-1
    0H2,1-2H3;
    JACMPVXHEARCBO-UHFFFAOYSA-N    		 CCCCCNCCCCC; N(CCCCC)CCCCC DIPENTYLAMINE
    17475
    DIQ
    ZINC000033821272    		 3 C11 H19 N O2 InChI=1S/C11H19NO2/c1-12-
    7-9-5-3-2-4-8(9)6-10(12)1
    1(13)14/h8-10H,2-7H2,1H3,
    (H,13,14)/t8-,9+,10-/m0/s
    1;
    YKQLYDHGCIEUMU-AEJSXWLSSA-N    		 O=C(O)C2N(CC1CCCCC1C2)C; C[N@@]1C[C@H]2C
    CCC[C@H]2C[C@H]1C(=O)O; CN1C[C@H]2CCCC[C
    @H]2C[C@H]1C(O)=O; CN1C[CH]2CCCC[CH]2C[C
    H]1C(O)=O; CN1CC2CCCCC2CC1C(=O)O    		 2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID
    17476
    DIR
    DB02499    		 3 C4 H10 N4 O3 InChI=1S/C4H10N4O3/c5-2(3
    (9)10)1-7-4(6)8-11/h2,11H
    ,1,5H2,(H,9,10)(H3,6,7,8)
    /t2-/m0/s1;
    RPHCSGPGZUWMRV-REOHCLBHSA-N    		 N[CH](CNC(N)=NO)C(O)=O; C([C@@H](C(=O)O)
    N)N/C(=N/O)/N; N[C@@H](CN\C(N)=N\O)C(O)=
    O; O=C(O)C(N)CN\C(=N\O)N; C(C(C(=O)O)N)N
    C(=NO)N    		 3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}ALANINE;
    DINOR-N(OMEGA)-HYDROXY-L-ARGININE
    17477
    DIS    		 0 H2 O InChI=1/H2O/h1H2;
    XLYOFNOQVPJJNP-UHFFFAOYAF    		 O DISORDERED SOLVENT
    17478
    DIT
    CHEMBL1182165
    ZINC000004215707    		 0 C46 H50 N6 O2 InChI=1S/C46H48N6O2/c1-53
    -35-5-9-41-37(27-35)45-39
    -29-51(21-15-33(39)3-7-43
    (45)47-41)25-23-49-17-11-
    31(12-18-49)32-13-19-50(2
    0-14-32)24-26-52-22-16-34
    -4-8-44-46(40(34)30-52)38
    -28-36(54-2)6-10-42(38)48
    -44/h3-10,15-16,21-22,27-
    32H,11-14,17-20,23-26H2,1
    -2H3/p+2;
    NHUWXMNVGMRODJ-UHFFFAOYSA-P    		 COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(CC5)C6C
    CN(CC6)CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%
    10c9c8c7)cc4c3c2c1; COc1ccc2c(c1)c3c([nH
    ]2)ccc4c3c[n+](cc4)CCN5CCC(CC5)C6CCN(CC6
    )CC[n+]7ccc8ccc9c(c8c7)c1cc(ccc1[nH]9)OC
    ; O(c3cc4c2c1c[n+](ccc1ccc2nc4cc3)CCN%10
    CCC(C9CCN(CC[n+]8cc7c6c5cc(OC)ccc5nc6ccc
    7cc8)CC9)CC%10)C    		 DITERCALINIUM
    17479
    DIU
    CHEMBL1232243
    DB04674
    ZINC000003860382    		 23 C7 H4 I2 O3 InChI=1S/C7H4I2O3/c8-3-1-
    4(7(11)12)6(10)5(9)2-3/h1
    -2,10H,(H,11,12);
    DHZVWQPHNWDCFS-UHFFFAOYSA-N    		 c1c(cc(c(c1C(=O)O)O)I)I; Ic1cc(C(=O)O)c(
    O)c(I)c1; OC(=O)c1cc(I)cc(I)c1O    		 2-HYDROXY-3,5-DIIODO-BENZOIC ACID;
    2-HYDROXY-3,5-DIIODOBENZOIC ACID
    17480
    DIV
    DB04171
    ZINC000000901763    		 0 C5 H11 N O2 InChI=1S/C5H11NO2/c1-3-5(
    2,6)4(7)8/h3,6H2,1-2H3,(H
    ,7,8)/t5-/m1/s1;
    GCHPUFAZSONQIV-RXMQYKEDSA-N    		 O=C(O)C(N)(C)CC; CCC(C)(C(=O)O)N; CC[C@]
    (C)(C(=O)O)N; CC[C](C)(N)C(O)=O; CC[C@@]
    (C)(N)C(O)=O    		 D-ISOVALINE
    17481
    DIW
    ZINC000096094840    		 4 C26 H29 N2 O3 S InChI=1S/C26H28N2O3S/c1-2
    6(2)22-12-5-7-14-24(22)27
    (3)25(26)15-8-10-20-16-18
    -28(17-9-19-32(29,30)31)2
    3-13-6-4-11-21(20)23/h4-8
    ,10-16,18H,9,17,19H2,1-3H
    3/p+1;
    NTABMUJQZABQGD-UHFFFAOYSA-O    		 CC1(c2ccccc2N(C1=CC=Cc3cc[n+](c4c3cccc4)
    CCCS(=O)(=O)O)C)C; CN1c2ccccc2C(C)(C)C1=
    CC=Cc3cc[n+](CCC[S](O)(=O)=O)c4ccccc34;
    CC\1(c2ccccc2N(/C1=C/C=C/c3cc[n+](c4c3cc
    cc4)CCCS(=O)(=O)O)C)C; CN\1c2ccccc2C(C)(
    C)C\1=C\C=C\c3cc[n+](CCC[S](O)(=O)=O)c4c
    cccc34; O=S(=O)(O)CCC[n+]2c1c(cccc1)c(cc
    2)\C=C\C=C4\N(c3ccccc3C4(C)C)C    		 1-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium
    17482
    DIX
    ZINC000008205016    		 0 C9 H19 N InChI=1S/C9H19N/c1-10-8-4
    -7-9-5-2-3-6-9/h9-10H,2-8
    H2,1H3;
    XQXPWKNEZKBRNQ-UHFFFAOYSA-N    		 N(CCCC1CCCC1)C; CNCCCC1CCCC1 METHYL(CYCLOPENTYL-PROPYL)AMINE
    17483
    DIY
    ZINC000006778683    		 0 C9 H19 N InChI=1S/C9H19N/c1-2-3-5-
    9-6-4-7-10-8-9/h9-10H,2-8
    H2,1H3/t9-/m1/s1;
    HWWOYRDUDOPLLL-SECBINFHSA-N    		 N1CCCC(CCCC)C1; CCCC[C@@H]1CCCNC1; CCCCC
    1CCCNC1; CCCC[CH]1CCCNC1    		 5-BUTYLPIPERIDINE
    17484
    DIZ
    CHEMBL361103    		 2 C23 H15 Cl2 I N2 O4 InChI=1S/C23H15Cl2IN2O4/c
    24-14-5-1-12(2-6-14)19-21
    (29)27-18-10-9-16(26)11-1
    7(18)22(30)28(19)20(23(31
    )32)13-3-7-15(25)8-4-13/h
    1-11,19-20H,(H,27,29)(H,3
    1,32)/t19-,20-/m0/s1;
    HQEQUYKKMMKSSX-PMACEKPBSA-N    		 c1cc(ccc1C2C(=O)Nc3ccc(cc3C(=O)N2C(c4ccc
    (cc4)Cl)C(=O)O)I)Cl; c1cc(ccc1[C@H]2C(=O
    )Nc3ccc(cc3C(=O)N2[C@@H](c4ccc(cc4)Cl)C(
    =O)O)I)Cl; Clc1ccc(cc1)C(C(=O)O)N3C(=O)c
    4cc(I)ccc4NC(=O)C3c2ccc(Cl)cc2; OC(=O)[C
    H](N1[CH](C(=O)Nc2ccc(I)cc2C1=O)c3ccc(Cl
    )cc3)c4ccc(Cl)cc4; OC(=O)[C@@H](N1[C@H](
    C(=O)Nc2ccc(I)cc2C1=O)c3ccc(Cl)cc3)c4ccc
    (Cl)cc4    		 (4-CHLOROPHENYL)[3-(4-CHLOROPHENYL)-7-IODO-2,5-DIOXO-1,2,3,5-TETRAHYDRO-4H-1,4-BENZODIAZEPIN-4-YL]ACETIC ACID;
    DI-CHLORO-BENZO-DIAZEPINE
    17485
    DJ0    		 7 C16 H14 F2 O2 InChI=1S/C16H14F2O2/c17-1
    4-9-13(7-4-8-19)16(15(18)
    10-14)20-11-12-5-2-1-3-6-
    12/h1-3,5-6,8-10H,4,7,11H
    2;
    SMGWBKIRLMNBMH-UHFFFAOYSA-N    		 c1ccc(cc1)COc2c(cc(cc2F)F)CCC=O; Fc1cc(F
    )c(OCc2ccccc2)c(CCC=O)c1    		 3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal
    17486
    DJ1    		 1 C30 H41 N5 O3 S InChI=1S/C30H41N5O3S/c1-3
    0(2,3)38-29(37)35-24(15-2
    2-18-32-26-13-7-6-12-25(2
    2)26)19-39-20-27(34-23-10
    -4-5-11-23)28(36)33-17-21
    -9-8-14-31-16-21/h6-9,12-
    14,16,18,23-24,27,32,34H,
    4-5,10-11,15,17,19-20H2,1
    -3H3,(H,33,36)(H,35,37)/t
    24-,27-/m0/s1;
    AQDOXNFDADPPBW-IGKIAQTJSA-N    		 CC(C)(C)OC(=O)N[C@H](CSC[C@H](NC1CCCC1)C
    (=O)NCc2cccnc2)Cc3c[nH]c4ccccc34; CC(C)(
    C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSCC(C(=O)N
    Cc3cccnc3)NC4CCCC4; CC(C)(C)OC(=O)N[CH](
    CSC[CH](NC1CCCC1)C(=O)NCc2cccnc2)Cc3c[nH
    ]c4ccccc34; CC(C)(C)OC(=O)N[C@@H](Cc1c[n
    H]c2c1cccc2)CSC[C@@H](C(=O)NCc3cccnc3)NC
    4CCCC4; C4(NC(C(=O)NCc1cccnc1)CSCC(Cc2cn
    c3c2cccc3)NC(=O)OC(C)(C)C)CCCC4    		 tert-butyl [(2S)-1-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-(1H-indol-3-yl)propan-2-yl]carbamate
    17487
    DJ2    		 1 C10 H14 N6 O4 InChI=1S/C10H14N6O4/c11-8
    -5-9(14-2-13-8)16(3-15-5)
    10-7(18)6(17)4(20-10)1-19
    -12/h2-4,6-7,10,17-18H,1,
    12H2,(H2,11,13,14)/t4-,6-
    ,7-,10-/m1/s1;
    NHSVFFNZROZDBB-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CON)O)O)N;
    NOC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc
    nc23; NOC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n
    2cnc3c(N)ncnc23; c1nc(c2c(n1)n(cn2)[C@H]
    3[C@@H]([C@@H]([C@H](O3)CON)O)O)N    		 (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-(azanyloxymethyl)oxolane-3,4-diol
    17488
    DJ3
    CHEMBL69439
    ZINC000004095494    		 5 C20 H30 O3 InChI=1S/C20H30O3/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    5-18-19(23-18)16-14-17-20
    (21)22/h6-7,9-13,15,18-19
    H,2-5,8,14,16-17H2,1H3,(H
    ,21,22)/b7-6-,10-9-,12-11
    +,15-13+/t18-,19-/m0/s1;
    UFPQIRYSPUYQHK-WAQVJNLQSA-N    		 CCCCCC=CCC=CC=CC=C[CH]1O[CH]1CCCC(O)=O;
    CCCCC/C=C\C\C=C/C=C/C=C/[C@@H]1O[C@H]1CC
    CC(O)=O; CCCCC/C=C\C/C=C\C=C\C=C\[C@H]1[
    C@@H](O1)CCCC(=O)O; CCCCCC=CCC=CC=CC=CC1
    C(O1)CCCC(=O)O    		 5S-5,6-oxido-7,9-trans-11,14-cis-eicosatetraenoic acid
    17489
    DJ4    		 2 C19 H20 F3 N3 O3 InChI=1S/C19H20F3N3O3/c20
    -19(21,22)15-4-1-13(2-5-1
    5)10-24-8-7-17(11-24)23-1
    6-6-3-14(12-26)18(9-16)25
    (27)28/h1-6,9,17,23,26H,7
    -8,10-12H2/t17-/m0/s1;
    BDIGVJQSNTVCKR-KRWDZBQOSA-N    		 c1cc(ccc1CN2CC[C@@H](C2)Nc3ccc(c(c3)[N+]
    (=O)[O-])CO)C(F)(F)F; [O-][N+](=O)c1cc(c
    cc1CO)NC1CCN(Cc2ccc(cc2)C(F)(F)F)C1; c1c
    c(ccc1CN2CCC(C2)Nc3ccc(c(c3)[N+](=O)[O-]
    )CO)C(F)(F)F; OCc1ccc(N[CH]2CCN(C2)Cc3cc
    c(cc3)C(F)(F)F)cc1[N+]([O-])=O; OCc1ccc(
    N[C@H]2CCN(C2)Cc3ccc(cc3)C(F)(F)F)cc1[N+
    ]([O-])=O    		 (2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol
    17490
    DJ5    		 4 C27 H52 N3 O8 P InChI=1S/C27H52N3O8P/c1-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17-23(31)28-20-21-
    29-24(32)18-19-30-26(34)2
    5(33)27(2,3)22-38-39(35,3
    6)37/h9-10,25,33H,4-8,11-
    22H2,1-3H3,(H,28,31)(H,29
    ,32)(H,30,34)(H2,35,36,37
    )/b10-9-/t25-/m0/s1;
    GXMQTIIOLQTNTK-JRUKXMRZSA-N    		 CCCCCC/C=C\CCCCCCCC(=O)NCCNC(=O)CCNC(=O)
    [C@@H](C(C)(C)COP(=O)(O)O)O; CCCCCC\C=C/
    CCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C
    )(C)CO[P](O)(O)=O; CCCCCCC=CCCCCCCCC(=O)
    NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(
    O)=O; O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O
    )NCCNC(=O)CCCCCCC/C=C\CCCCCC; CCCCCCC=CC
    CCCCCCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP
    (=O)(O)O)O    		 N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(2-{[(9Z)-hexadec-9-enoyl]amino}ethyl)-beta-alaninamide
    17491
    DJ6
    ZINC000003120056    		 1 C10 H6 Cl2 N2 O S InChI=1S/C10H6Cl2N2OS/c11
    -8-4-7(9(12)16-8)10(15)14
    -6-2-1-3-13-5-6/h1-5H,(H,
    14,15);
    XUXVQIKOGRNZPD-UHFFFAOYSA-N    		 Clc1sc(Cl)c(c1)C(=O)Nc2cccnc2; c2cc(NC(=
    O)c1cc(sc1Cl)Cl)cnc2; c1cc(cnc1)NC(=O)c2
    cc(sc2Cl)Cl    		 2,5-dichloro-N-(pyridin-3-yl)thiophene-3-carboxamide
    17492
    DJ8    		 1 C25 H25 Cl N6 O3 InChI=1S/C25H25ClN6O3/c1-
    16-12-19(26)4-2-18(16)14-
    28-25(33)30-21-5-3-17-13-
    22(21)35-11-10-34-9-7-27-
    23-6-8-32-24(31-23)20(17)
    15-29-32/h2-6,8,12-13,15H
    ,7,9-11,14H2,1H3,(H,27,31
    )(H2,28,30,33);
    SMEVONJPJBGLLE-UHFFFAOYSA-N    		 Cc1cc(ccc1CNC(=O)Nc2ccc-3cc2OCCOCCNc4ccn
    5c(c3cn5)n4)Cl; Cc1cc(Cl)ccc1CNC(=O)Nc2c
    cc3cc2OCCOCCNc4ccn5ncc3c5n4    		 1-[(4-chloranyl-2-methyl-phenyl)methyl]-3-(7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-yl)urea
    17493
    DJ9
    CHEMBL3633361
    ZINC000473170917    		 2 C23 H20 N4 O3 InChI=1S/C23H20N4O3/c1-28
    -18-11-15(12-19(29-2)22(1
    8)30-3)20-21-16(7-9-25-20
    )26-23(27-21)14-5-4-13-6-
    8-24-17(13)10-14/h4-12,24
    H,1-3H3,(H,26,27);
    SQSZRGOISCZCTQ-UHFFFAOYSA-N    		 COc1cc(cc(c1OC)OC)c2c3c(ccn2)[nH]c(n3)c4
    ccc5cc[nH]c5c4; COc1cc(cc(OC)c1OC)c2nccc
    3[nH]c(nc23)c4ccc5cc[nH]c5c4; COc1c(OC)c
    c(cc1OC)c2c3c(ccn2)nc(n3)c4ccc5c(c4)ncc5    		 2-(1H-indol-6-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine
    17494
    DJB    		 1 C10 H15 N O8 InChI=1S/C10H15NO8/c1-3(1
    2)11-5-7(18-4(2)13)6(14)8
    (9(15)16)19-10(5)17/h5-8,
    10,14,17H,1-2H3,(H,11,12)
    (H,15,16)/t5-,6-,7-,8+,10
    +/m1/s1;
    ZCWUGSBUHDVNCR-BGJNVIQHSA-N    		 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1
    O)C(=O)O)O)OC(=O)C; CC(=O)N[CH]1[CH](O)O
    [CH]([CH](O)[CH]1OC(C)=O)C(O)=O; CC(=O)N
    C1C(C(C(OC1O)C(=O)O)O)OC(=O)C; CC(=O)N[C
    @H]1[C@@H](O)O[C@@H]([C@H](O)[C@@H]1OC(C
    )=O)C(O)=O    		 3-O-acetyl-2-acetamido-2-deoxy-alpha-D-galactopyranuronic acid;
    alpha-D-2-N-acetyl-3-O-acetylgalactosaminuronic acid;
    3-O-acetyl-2-acetamido-2-deoxy-alpha-D-galacturonic acid;
    3-O-acetyl-2-acetamido-2-deoxy-D-galacturonic acid;
    3-O-acetyl-2-acetamido-2-deoxy-galacturonic acid
    17495
    DJC    		 1 C16 H12 F4 O InChI=1S/C16H12F4O/c17-13
    -7-8-15(16(18,19)20)14(10
    -13)12-5-3-11(4-6-12)2-1-
    9-21/h3-10H,1-2H2;
    XUJWNTWFPWMSEV-UHFFFAOYSA-N    		 Fc1ccc(c(c1)c2ccc(CCC=O)cc2)C(F)(F)F; c1
    cc(ccc1CCC=O)c2cc(ccc2C(F)(F)F)F    		 3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal
    17496
    DJD
    ZINC000219783392    		 0 C12 H13 N5 O2 InChI=1S/C12H13N5O2/c1-7-
    14-16-11(17-15-7)9-4-2-8(
    3-5-9)6-10(13)12(18)19/h2
    -5,10H,6,13H2,1H3,(H,18,1
    9)/t10-/m0/s1;
    MLVVYSKCLSLPPD-JTQLQIEISA-N    		 Cc1nnc(nn1)c2ccc(C[C@H](N)C(O)=O)cc2; Cc
    1nnc(nn1)c2ccc(cc2)C[C@@H](C(=O)O)N; Cc1
    nnc(nn1)c2ccc(cc2)CC(C(=O)O)N; NC(Cc1ccc
    (cc1)c2nnc(C)nn2)C(O)=O; Cc1nnc(nn1)c2cc
    c(C[CH](N)C(O)=O)cc2    		 4-(6-methyl-1,2,4,5-tetrazin-3-yl)-L-phenylalanine
    17497
    DJE
    ZINC000013550111    		 1 C8 H13 N O7 InChI=1S/C8H13NO7/c1-2(10
    )9-3-4(11)5(12)6(7(13)14)
    16-8(3)15/h3-6,8,11-12,15
    H,1H3,(H,9,10)(H,13,14)/t
    3-,4-,5-,6+,8+/m1/s1;
    KSOXQRPSZKLEOR-BFHATVPZSA-N    		 CC(=O)NC1C(C(C(OC1O)C(=O)O)O)O; CC(=O)N[
    C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)C(=O)O
    )O)O; CC(=O)N[CH]1[CH](O)O[CH]([CH](O)[C
    H]1O)C(O)=O; CC(=O)N[C@H]1[C@@H](O)O[C@@
    H]([C@H](O)[C@@H]1O)C(O)=O    		 2-acetamido-2-deoxy-alpha-D-galactopyranuronic acid;
    alpha-D-2-N-acetylgalactosaminuronic acid;
    2-acetamido-2-deoxy-alpha-D-galacturonic acid;
    2-acetamido-2-deoxy-D-galacturonic acid;
    2-acetamido-2-deoxy-galacturonic acid
    17498
    DJF    		 0 C20 H24 B N5 O10 P InChI=1S/C20H22BN5O9P/c22
    -18-15-19(24-9-23-18)26(1
    0-25-15)20-17-16(13(33-20
    )8-32-36(28)29)34-21(35-1
    7)14-11(7-31-21)3-1-4-12(
    14)30-6-2-5-27/h1,3-4,9-1
    0,13,16-17,20,27H,2,5-8H2
    ,(H2,22,23,24)/q-1/t13-,1
    6-,17-,20-,21+/m1/s1;
    QAJGLUMMRUEBOV-PGBNIQHZSA-N    		 [B-]12(c3c(cccc3OCCCO)CO1)OC4C(OC(C4O2)n
    5cnc6c5ncnc6N)COP(=O)(O)O; [B-]12(c3c(cc
    cc3OCCCO)CO1)O[C@@H]4[C@H](O[C@H]([C@@H]
    4O2)n5cnc6c5ncnc6N)COP(=O)(O)O; Nc1ncnc2
    n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H
    ]4O[B-]5(OCc6cccc(OCCCO)c56)O[C@@H]34; N
    c1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)
    [CH]4O[B-]5(OCc6cccc(OCCCO)c56)O[CH]34    		 [(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)-2'-(3-oxidanylpropoxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate
    17499
    DJH    		 1 C25 H24 F3 N5 O3 InChI=1S/C25H24F3N5O3/c1-
    15-3-2-4-19-21(15)24(23(3
    6)33(19)13-20(34)29-14-25
    (26,27)28)7-9-32(10-8-24)
    22(35)16-5-6-18-17(11-16)
    12-30-31-18/h2-6,11-12H,7
    -10,13-14H2,1H3,(H,29,34)
    (H,30,31);
    OQTWZMQWXKMALD-UHFFFAOYSA-N    		 Cc1cccc2N(CC(=O)NCC(F)(F)F)C(=O)C3(CCN(C
    C3)C(=O)c4ccc5[nH]ncc5c4)c12; Cc1cccc2c1
    C3(CCN(CC3)C(=O)c4ccc5c(c4)cn[nH]5)C(=O)
    N2CC(=O)NCC(F)(F)F    		 2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
    17500
    DJJ    		 2 C10 H17 Cl N3 O12 P3 InChI=1S/C10H17ClN3O12P3/
    c11-9(27(17,18)19)28(20,2
    1)26-29(22,23)24-4-6-5(15
    )3-8(25-6)14-2-1-7(12)13-
    10(14)16/h1-2,5-6,8-9,15H
    ,3-4H2,(H,20,21)(H,22,23)
    (H2,12,13,16)(H2,17,18,19
    )/t5-,6+,8+,9-/m0/s1;
    DDLGFLMLTFUPNR-LWIVVEGESA-N    		 NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P]
    (O)(=O)O[P](O)(=O)[CH](Cl)[P](O)(O)=O)O2
    ; C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)
    COP(=O)(O)OP(=O)([C@H](P(=O)(O)O)Cl)O)O;
    NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](
    CO[P](O)(=O)O[P](O)(=O)[C@@H](Cl)[P](O)(
    O)=O)O2; C=1(N)C=CN(C(N=1)=O)C2OC(C(C2)O
    )COP(=O)(O)OP(O)(C(Cl)P(O)(O)=O)=O; C1C(
    C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(C(
    P(=O)(O)O)Cl)O)O    		 5'-O-[(R)-{[(R)-[(S)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxycytidine
    17501
    DJK
    CHEMBL285063
    DB07662
    ZINC000001488208    		 6 C17 H13 Br N4 O InChI=1S/C17H13BrN4O/c1-2
    -16(23)21-13-6-7-15-14(9-
    13)17(20-10-19-15)22-12-5
    -3-4-11(18)8-12/h2-10H,1H
    2,(H,21,23)(H,19,20,22);
    HTUBKQUPEREOGA-UHFFFAOYSA-N    		 C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br
    ; Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
    ; Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)\C=
    C    		 N-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE
    17502
    DJL    		 2 C15 H16 Cl F N O InChI=1S/C15H15ClFNO/c1-2
    -13(18)11-8-9-12(16)15(14
    (11)17)19-10-6-4-3-5-7-10
    /h3-9,13H,2,18H2,1H3/p+1/
    t13-/m1/s1;
    QGNCSBUPDDCXSH-CYBMUJFWSA-O    		 CC[C@@H]([NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F
    ; CC[CH]([NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F
    ; Clc2ccc(c(F)c2Oc1ccccc1)C([NH3+])CC; C
    C[C@H](c1ccc(c(c1F)Oc2ccccc2)Cl)[NH3+];
    CCC(c1ccc(c(c1F)Oc2ccccc2)Cl)[NH3+]    		 (1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium
    17503
    DJM
    ZINC000011613699    		 12 C13 H15 N3 O2 S InChI=1S/C13H15N3O2S/c1-9
    -5-10(2)7-11(6-9)16-4-3-1
    4-13(16)19-8-12(17)15-18/
    h3-7,18H,8H2,1-2H3,(H,15,
    17);
    KKPWLEDZKPGXQJ-UHFFFAOYSA-N    		 Cc1cc(cc(c1)C)n2ccnc2SCC(=O)NO; Cc1cc(cc
    (c1)n2ccnc2SCC(=O)NO)C; Cc1cc(C)cc(c1)n2
    ccnc2SCC(=O)NO    		 2-{[1-(3,5-dimethylphenyl)-1H-imidazol-2-yl]sulfanyl}-N-hydroxyacetamide
    17504
    DJN    		 4 C8 H16 N2 O4 InChI=1S/C8H16N2O4/c1-4(1
    2)10-5-2-9-6(3-11)8(14)7(
    5)13/h5-9,11,13-14H,2-3H2
    ,1H3,(H,10,12)/t5-,6+,7+,
    8-/m0/s1;
    GBRAQQUMMCVTAV-OSMVPFSASA-N    		 CC(=O)N[C@H]1CN[C@@H]([C@@H]([C@@H]1O)O)
    CO; CC(=O)N[CH]1CN[CH](CO)[CH](O)[CH]1O;
    CC(=O)NC1CNC(C(C1O)O)CO; CC(=O)N[C@H]1C
    N[C@H](CO)[C@H](O)[C@@H]1O; O=C(NC1C(O)C
    (O)C(NC1)CO)C    		 N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide;
    2-acetamido-1,2-dideoxy-D-galacto-nojirimycin;
    DGJNAc
    17505
    DJO
    ZINC000000158776    		 2 C17 H17 N O3 InChI=1S/C17H17NO3/c19-11
    -15-10-14-8-4-5-9-16(14)1
    8(15)17(20)21-12-13-6-2-1
    -3-7-13/h1-9,15,19H,10-12
    H2/t15-/m0/s1;
    QSMOQTIGILELKY-HNNXBMFYSA-N    		 c1ccc(cc1)COC(=O)N2c3ccccc3C[C@H]2CO; OC
    [CH]1Cc2ccccc2N1C(=O)OCc3ccccc3; c1ccc(c
    c1)COC(=O)N2c3ccccc3CC2CO; OC[C@@H]1Cc2c
    cccc2N1C(=O)OCc3ccccc3    		 (phenylmethyl) (2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate;
    Benzyl 2-(Hydroxymethyl)-1-Indolinecarboxylate
    17506
    DJP
    CHEMBL4303165
    ZINC000016697945    		 1 C4 H3 F N2 O InChI=1S/C4H3FN2O/c5-3-1-
    6-4(8)7-2-3/h1-2H,(H,6,7,
    8);
    HPABFFGQPLJKBP-UHFFFAOYSA-N    		 Oc1ncc(F)cn1; c1c(cnc(n1)O)F; c1nc(O)ncc
    1F    		 5-fluoropyrimidin-2-ol
    17507
    DJQ    		 1 C27 H27 N7 O3 InChI=1S/C27H27N7O3/c35-2
    5(19-8-9-22-20(14-19)15-2
    8-30-22)32-12-10-27(11-13
    -32)26(36)33(17-34(27)21-
    4-2-1-3-5-21)16-23-29-24(
    31-37-23)18-6-7-18/h1-5,8
    -9,14-15,18H,6-7,10-13,16
    -17H2,(H,28,30);
    SCNJPRUXBGWNTB-UHFFFAOYSA-N    		 c1ccc(cc1)N2CN(C(=O)C23CCN(CC3)C(=O)c4cc
    c5c(c4)cn[nH]5)Cc6nc(no6)C7CC7; O=C(N1CC
    C2(CC1)N(CN(Cc3onc(n3)C4CC4)C2=O)c5ccccc
    5)c6ccc7[nH]ncc7c6    		 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1~{H}-indazol-5-ylcarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
    17508
    DJR
    CHEMBL469086
    ZINC000003981341    		 10 C28 H38 N2 O8 S InChI=1S/C28H38N2O8S/c1-1
    9(2)16-30(39(33,34)22-11-
    9-21(35-3)10-12-22)17-25(
    31)24(15-20-7-5-4-6-8-20)
    29-28(32)38-26-18-37-27-2
    3(26)13-14-36-27/h4-12,19
    ,23-27,31H,13-18H2,1-3H3,
    (H,29,32)/t23-,24-,25+,26
    -,27+/m0/s1;
    BINXAIIXOUQUKC-UIPNDDLNSA-N    		 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CC
    O3)O)S(=O)(=O)c4ccc(cc4)OC; CC(C)C[N@@](
    C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C
    @@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC;
    COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H]
    (O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4
    OCC[C@@H]34; O=S(=O)(c1ccc(OC)cc1)N(CC(C
    )C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4;
    COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O
    )[CH](Cc2ccccc2)NC(=O)O[CH]3CO[CH]4OCC[C
    H]34    		 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE
    17509
    DJS
    CHEMBL4117641    		 2 C24 H34 N4 O4 S InChI=1S/C24H34N4O4S/c1-4
    -16(2)26-21-14-18(15-22(2
    8-21)33(3,31)32)24(30)27-
    20(13-17-9-6-5-7-10-17)23
    (29)19-11-8-12-25-19/h5-7
    ,9-10,14-16,19-20,23,25,2
    9H,4,8,11-13H2,1-3H3,(H,2
    6,28)(H,27,30)/t16-,19+,2
    0-,23+/m0/s1;
    CNZLAHITQXPOEJ-YLTWVVNKSA-N    		 CC[C@H](C)Nc1cc(cc(n1)[S](C)(=O)=O)C(=O)
    N[C@@H](Cc2ccccc2)[C@H](O)[C@H]3CCCN3; C
    C[CH](C)Nc1cc(cc(n1)[S](C)(=O)=O)C(=O)N[
    CH](Cc2ccccc2)[CH](O)[CH]3CCCN3; CC[C@H]
    (C)Nc1cc(cc(n1)S(=O)(=O)C)C(=O)N[C@@H](C
    c2ccccc2)[C@@H]([C@H]3CCCN3)O; c3(S(C)(=
    O)=O)cc(C(NC(C(C1NCCC1)O)Cc2ccccc2)=O)cc
    (n3)NC(CC)C; CCC(C)Nc1cc(cc(n1)S(=O)(=O)
    C)C(=O)NC(Cc2ccccc2)C(C3CCCN3)O    		 2-{[(2S)-butan-2-yl]amino}-N-{(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl}-6-(methylsulfonyl)pyridine-4-carboxamide
    17510
    DJT    		 1 C25 H25 Cl F N3 O4 S InChI=1S/C25H25ClFN3O4S/c
    26-19-3-1-2-4-21(19)35(33
    ,34)18-13-20(22(31)29-24(
    15-28)9-10-24)30(14-18)23
    (32)25(11-12-25)16-5-7-17
    (27)8-6-16/h1-8,15,18,20,
    28H,9-14H2,(H,29,31)/b28-
    15+/t18-,20+/m1/s1;
    ZYXXDTSBKAWETF-OIRADOGLSA-N    		 Fc1ccc(cc1)C2(CC2)C(=O)N3C[CH](C[CH]3C(=
    O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl; [H]
    N=CC1(CC1)NC(=O)C2CC(CN2C(=O)C3(CC3)c4cc
    c(cc4)F)S(=O)(=O)c5ccccc5Cl; [H]/N=C/C1(
    CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)c
    4ccc(cc4)F)S(=O)(=O)c5ccccc5Cl; O=S(=O)(
    c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C
    (=O)C4(c3ccc(F)cc3)CC4)C5; Fc1ccc(cc1)C2
    (CC2)C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(CC4)
    C=N)[S](=O)(=O)c5ccccc5Cl    		 (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(4-fluorophenyl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
    17511
    DJU
    CHEMBL4451818
    ZINC000000057127    		 3 C18 H20 N2 O InChI=1S/C18H20N2O/c1-20(
    2)12-15-11-19-18-9-8-16(1
    0-17(15)18)21-13-14-6-4-3
    -5-7-14/h3-11,19H,12-13H2
    ,1-2H3;
    POTVAILTNPOQJH-UHFFFAOYSA-N    		 CN(C)Cc1c[nH]c2c1cc(cc2)OCc3ccccc3; CN(C
    )Cc1c[nH]c2ccc(OCc3ccccc3)cc12    		 N,N-dimethyl-1-(5-phenylmethoxy-1H-indol-3-yl)methanamine;
    5-Benzyloxygramine
    17512
    DJV
    CHEMBL4116622    		 2 C22 H32 F2 N2 O3 InChI=1S/C22H32F2N2O3/c1-
    14(27)26-21(9-16-7-17(23)
    10-18(24)8-16)22(28)20-11
    -19(12-25-20)29-13-15-5-3
    -2-4-6-15/h7-8,10,15,19-2
    2,25,28H,2-6,9,11-13H2,1H
    3,(H,26,27)/t19-,20-,21+,
    22-/m1/s1;
    MSAOCNJMXAZEEN-YUMYIRISSA-N    		 CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H]([C@
    H]2C[C@H](CN2)OCC3CCCCC3)O; CC(=O)N[CH](
    Cc1cc(F)cc(F)c1)[CH](O)[CH]2C[CH](CN2)OC
    C3CCCCC3; CC(=O)NC(Cc1cc(cc(c1)F)F)C(C2C
    C(CN2)OCC3CCCCC3)O; CC(=O)N[C@@H](Cc1cc(
    F)cc(F)c1)[C@H](O)[C@H]2C[C@H](CN2)OCC3C
    CCCC3; O=C(NC(Cc1cc(cc(c1)F)F)C(O)C2NCC(
    C2)OCC3CCCCC3)C    		 N-[(1R,2S)-1-[(2R,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide
    17513
    DJW    		 1 C27 H27 F3 N6 O4 InChI=1S/C27H27F3N6O4/c1-
    40-21-7-6-19-23(32-21)26(
    25(39)36(19)15-22(37)35-1
    0-2-3-20(35)27(28,29)30)8
    -11-34(12-9-26)24(38)16-4
    -5-18-17(13-16)14-31-33-1
    8/h4-7,13-14,20H,2-3,8-12
    ,15H2,1H3,(H,31,33)/t20-/
    m0/s1;
    ZILKCBIBRQZYMB-FQEVSTJZSA-N    		 COc1ccc2c(n1)C3(CCN(CC3)C(=O)c4ccc5c(c4)
    cn[nH]5)C(=O)N2CC(=O)N6CCC[C@H]6C(F)(F)F
    ; COc1ccc2N(CC(=O)N3CCC[CH]3C(F)(F)F)C(=
    O)C4(CCN(CC4)C(=O)c5ccc6[nH]ncc6c5)c2n1;
    COc1ccc2c(n1)C3(CCN(CC3)C(=O)c4ccc5c(c4
    )cn[nH]5)C(=O)N2CC(=O)N6CCCC6C(F)(F)F; C
    Oc1ccc2N(CC(=O)N3CCC[C@H]3C(F)(F)F)C(=O)
    C4(CCN(CC4)C(=O)c5ccc6[nH]ncc6c5)c2n1    		 1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one
    17514
    DJX
    CHEMBL4596788    		 1 C19 H23 N7 S InChI=1S/C19H23N7S/c1-3-2
    5-8-10-26(11-9-25)18-12-1
    7(22-14(2)23-18)24-19-21-
    13-16(27-19)15-4-6-20-7-5
    -15/h4-7,12-13H,3,8-11H2,
    1-2H3,(H,21,22,23,24);
    MBWHJBDHRADERX-UHFFFAOYSA-N    		 CCN1CCN(CC1)c2cc(nc(n2)C)Nc3ncc(s3)c4ccn
    cc4; CCN1CCN(CC1)c2cc(Nc3sc(cn3)c4ccncc4
    )nc(C)n2    		 N-[6-(4-ethylpiperazin-1-yl)-2-methyl-pyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;
    6-(4-ethylpiperazin-1-yl)-2-methyl-N-(5-(pyridin-4-yl)thiazol-2-yl)pyrimidin-4-amine
    17515
    DJY
    CHEMBL4297502
    DB12120    		 1 C28 H27 N5 O5 InChI=1S/C28H27N5O5/c1-3-
    16-12-21(26(34)32-18-8-6-
    17(7-9-18)25(29)30)20(13-
    23(16)38-2)19-10-11-22(33
    -24(19)28(36)37)27(35)31-
    14-15-4-5-15/h3,6-13,15H,
    1,4-5,14H2,2H3,(H3,29,30)
    (H,31,35)(H,32,34)(H,36,3
    7);
    TUWMKPVJGGWGNL-UHFFFAOYSA-N    		 COc1cc(c(cc1C=C)C(=O)Nc2ccc(cc2)C(=N)N)c
    3ccc(nc3C(=O)O)C(=O)NCC4CC4; [H]/N=C(\c1
    ccc(cc1)NC(=O)c2cc(c(cc2c3ccc(nc3C(=O)O)
    C(=O)NCC4CC4)OC)C=C)/N; COc1cc(c(cc1C=C)
    C(=O)Nc2ccc(cc2)C(N)=N)c3ccc(nc3C(O)=O)C
    (=O)NCC4CC4; COc1cc(c(cc1[C@H]=C)C(=O)Nc
    2ccc(\C(=N)N)cc2)c4ccc(C(=O)NCC3CC3)nc4C
    (O)=O    		 3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid
    17516
    DJZ
    CHEMBL1169811
    ZINC000043196040    		 1 C26 H29 N5 O3 S InChI=1S/C26H29N5O3S/c1-1
    8-14-21(16-27)15-19(2)25(
    18)34-24-8-11-28-26(30-24
    )29-22-9-12-31(13-10-22)1
    7-20-4-6-23(7-5-20)35(3,3
    2)33/h4-8,11,14-15,22H,9-
    10,12-13,17H2,1-3H3,(H,28
    ,29,30);
    LPBHCIIMBZNWQE-UHFFFAOYSA-N    		 Cc1cc(cc(c1Oc2ccnc(n2)NC3CCN(CC3)Cc4ccc(
    cc4)S(=O)(=O)C)C)C#N; N#Cc4cc(c(Oc1nc(nc
    c1)NC3CCN(Cc2ccc(cc2)S(=O)(=O)C)CC3)c(c4
    )C)C; Cc1cc(cc(C)c1Oc2ccnc(NC3CCN(CC3)Cc
    4ccc(cc4)[S](C)(=O)=O)n2)C#N    		 3,5-dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile
    17517
    DK0
    ZINC000002046115    		 2 C9 H12 O InChI=1S/C9H12O/c1-8(10)7
    -9-5-3-2-4-6-9/h2-6,8,10H
    ,7H2,1H3/t8-/m1/s1;
    WYTRYIUQUDTGSX-MRVPVSSYSA-N    		 C[C@H](Cc1ccccc1)O; C[CH](O)Cc1ccccc1; C
    C(Cc1ccccc1)O; C[C@@H](O)Cc1ccccc1    		 (2~{R})-1-phenylpropan-2-ol
    17518
    DK1
    CHEMBL50267
    DB01931
    ZINC000008660423    		 2 C10 H5 Cl2 N O3 InChI=1S/C10H5Cl2NO3/c11-
    4-1-5(12)9-6(2-4)13-7(10(
    15)16)3-8(9)14/h1-3H,(H,1
    3,14)(H,15,16);
    BGKFPRIGXAVYNX-UHFFFAOYSA-N    		 c1c(cc(c2c1nc(cc2O)C(=O)O)Cl)Cl; OC(=O)c
    1cc(O)c2c(Cl)cc(Cl)cc2n1; Clc1cc2nc(cc(O
    )c2c(Cl)c1)C(=O)O    		 5,7-DICHLORO-4-HYDROXYQUINOLINE-2-CARBOXYLIC ACID;
    DCKA;
    5,7-DICHLOROKYNURENIC ACID
    17519
    DK2
    CHEMBL264702
    DB07663    		 2 C18 H13 N O7 InChI=1S/C18H13NO7/c20-11
    -4-1-9(2-5-11)7-14(18(25)
    26)19-15(21)12-6-3-10(17(
    23)24)8-13(12)16(19)22/h1
    -6,8,14,20H,7H2,(H,23,24)
    (H,25,26)/t14-/m1/s1;
    QISJEFYTLZTWIQ-CQSZACIVSA-N    		 OC(=O)[C@@H](Cc1ccc(O)cc1)N2C(=O)c3ccc(c
    c3C2=O)C(O)=O; OC(=O)[CH](Cc1ccc(O)cc1)N
    2C(=O)c3ccc(cc3C2=O)C(O)=O; c1cc(ccc1C[C
    @H](C(=O)O)N2C(=O)c3ccc(cc3C2=O)C(=O)O)O
    ; O=C(O)C(N2C(=O)c1cc(ccc1C2=O)C(=O)O)Cc
    3ccc(O)cc3; c1cc(ccc1CC(C(=O)O)N2C(=O)c3
    ccc(cc3C2=O)C(=O)O)O    		 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID
    17520
    DK3
    ZINC000002504626    		 1 C13 H26 O3 InChI=1S/C13H26O3/c1-3-4-
    5-6-7-8-9-10-12(14)11-13(
    15)16-2/h12,14H,3-11H2,1-
    2H3/t12-/m0/s1;
    OZXCINYANGIBDB-LBPRGKRZSA-N    		 CCCCCCCCC[C@@H](CC(=O)OC)O; O=C(OC)CC(O)
    CCCCCCCCC; CCCCCCCCC[CH](O)CC(=O)OC; CCC
    CCCCCCC(CC(=O)OC)O; CCCCCCCCC[C@H](O)CC(
    =O)OC    		 methyl (3S)-3-hydroxydodecanoate
    17521
    DK4
    ZINC000049111594    		 1 C10 H12 F2 N2 O6 InChI=1S/C10H12F2N2O6/c11
    -3-1-14(10(19)13-8(3)18)9
    -7(17)5(12)6(16)4(2-15)20
    -9/h1,4-7,9,15-17H,2H2,(H
    ,13,18,19)/t4-,5+,6-,7-,9
    -/m1/s1;
    BXHWKGLMPCAUQA-XLKNOJSPSA-N    		 OC[C@H]1O[C@H]([C@H](O)[C@@H](F)[C@@H]1O
    )N2C=C(F)C(=O)NC2=O; C1=C(C(=O)NC(=O)N1C
    2C(C(C(C(O2)CO)O)F)O)F; C1=C(C(=O)NC(=O)
    N1[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)
    O)F)O)F; OC[CH]1O[CH]([CH](O)[CH](F)[CH]
    1O)N2C=C(F)C(=O)NC2=O    		 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione;
    1-(3-deoxy-3-fluoro-beta-D-glucosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione;
    1-(3-deoxy-3-fluoro-D-glucosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione;
    1-(3-deoxy-3-fluoro-glucosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione
    17522
    DK5
    ZINC000049072201    		 1 C17 H18 F N3 O5 InChI=1S/C17H18FN3O5/c18-
    11-8-14(26-12(9-22)15(11)
    23)21-7-6-13(20-17(21)25)
    19-16(24)10-4-2-1-3-5-10/
    h1-7,11-12,14-15,22-23H,8
    -9H2,(H,19,20,24,25)/t11-
    ,12-,14-,15+/m1/s1;
    JDMVJAAWOFCRPK-GBOPCIDUSA-N    		 c1ccc(cc1)C(=O)NC2=NC(=O)N(C=C2)[C@H]3C[
    C@H]([C@@H]([C@H](O3)CO)O)F; OC[C@H]1O[C
    @H](C[C@@H](F)[C@@H]1O)N2C=CC(=NC2=O)NC(
    =O)c3ccccc3; OC[CH]1O[CH](C[CH](F)[CH]1O
    )N2C=CC(=NC2=O)NC(=O)c3ccccc3; c1ccc(cc1
    )C(=O)NC2=NC(=O)N(C=C2)C3CC(C(C(O3)CO)O)
    F    		 1-(2,3-dideoxy-3-fluoro-beta-D-arabino-hexopyranosyl)-4-[(phenylcarbonyl)amino]pyrimidin-2(1H)-one
    17523
    DK6
    ZINC000005819295    		 4 C3 H8 O2 InChI=1S/C3H8O2/c1-2-3(4)
    5/h3-5H,2H2,1H3;
    ULWHHBHJGPPBCO-UHFFFAOYSA-N    		 CCC(O)O propane-1,1-diol
    17524
    DK7
    CHEMBL4116001    		 2 C22 H32 F2 N2 O4 InChI=1S/C22H32F2N2O4/c1-
    14(27)26-19(9-16-7-17(23)
    10-18(24)8-16)22(28)20-13
    -30-21(11-25-20)29-12-15-
    5-3-2-4-6-15/h7-8,10,15,1
    9-22,25,28H,2-6,9,11-13H2
    ,1H3,(H,26,27)/t19-,20+,2
    1+,22-/m0/s1;
    XQHQHHREHKYCIG-CBPXPLCBSA-N    		 c3(cc(CC(C(O)C2NCC(OCC1CCCCC1)OC2)NC(C)=
    O)cc(c3)F)F; CC(=O)N[CH](Cc1cc(F)cc(F)c1
    )[CH](O)[CH]2CO[CH](CN2)OCC3CCCCC3; CC(=
    O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H]([C@H]2C
    O[C@H](CN2)OCC3CCCCC3)O; CC(=O)NC(Cc1cc(
    cc(c1)F)F)C(C2COC(CN2)OCC3CCCCC3)O; CC(=
    O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]2
    CO[C@H](CN2)OCC3CCCCC3    		 N-[(1S,2S)-1-[(3R,6R)-6-(cyclohexylmethoxy)morpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide
    17525
    DK8    		 1 C50 H70 O2 InChI=1S/C50H70O2/c1-38(2
    )19-12-20-39(3)21-13-22-4
    0(4)23-14-24-41(5)25-15-2
    6-42(6)27-16-28-43(7)29-1
    7-30-44(8)31-18-32-45(9)3
    5-36-46-37-49(51)47-33-10
    -11-34-48(47)50(46)52/h10
    -11,19,21,23,25,27,29,31,
    33-35,37H,12-18,20,22,24,
    26,28,30,32,36H2,1-9H3/b3
    9-21+,40-23+,41-25+,42-27
    +,43-29-,44-31+,45-35+;
    GDUBPWSFXUAETN-FTDSSYSJSA-N    		 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=
    CCCC(=CCC1=CC(=O)c2ccccc2C1=O)C)C)C)C)C)
    C)C)C; CC(C)=CCC\C(C)=C\CCC(/C)=C/CCC(/C
    )=C/CCC(/C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C
    )=C/CC1=CC(=O)c2ccccc2C1=O; CC(=CCC/C(=C
    /CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C
    /CC/C(=C/CC1=CC(=O)c2ccccc2C1=O)/C)/C)/C
    )/C)/C)/C)/C)C; CC(C)=CCCC(C)=CCCC(C)=CC
    CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC
    C1=CC(=O)c2ccccc2C1=O    		 2-[(2~{E},6~{E},10~{Z},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-dione;
    demethlymenaquinone-8
    17526
    DK9    		 3 C5 H12 O2 InChI=1S/C5H12O2/c1-2-3-4
    -5(6)7/h5-7H,2-4H2,1H3;
    UWJJYHHHVWZFEP-UHFFFAOYSA-N    		 CCCCC(O)O pentane-1,1-diol
    17527
    DKA
    CHEMBL107498
    DB03600
    ZINC000001529229    		 6 C10 H20 O2 InChI=1S/C10H20O2/c1-2-3-
    4-5-6-7-8-9-10(11)12/h2-9
    H2,1H3,(H,11,12);
    GHVNFZFCNZKVNT-UHFFFAOYSA-N    		 CCCCCCCCCC(O)=O; CCCCCCCCCC(=O)O; O=C(O)
    CCCCCCCCC    		 DECANOIC ACID
    17528
    DKB    		 1 C39 H78 N O8 P InChI=1S/C39H78NO8P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    2-24-26-28-30-32-39(42)48
    -37(36-47-49(43,44)46-34-
    33-40)35-45-38(41)31-29-2
    7-25-23-21-19-16-14-12-10
    -8-6-4-2/h37H,3-36,40H2,1
    -2H3,(H,43,44)/t37-/m1/s1;
    RPJZYOHZALDGKI-DIPNUNPCSA-N    		 CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCC
    CCCCCCCCCC)CO[P](O)(=O)OCCN; CCCCCCCCCCC
    CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC
    )CO[P](O)(=O)OCCN; CCCCCCCCCCCCCCCCCC(=O
    )OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC
    N; CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)C
    CCCCCCCCCCCCCC)COP(=O)(O)OCCN    		 [(2R)-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] octadecanoate
    17529
    DKD
    CHEMBL489075
    ZINC000040423527    		 1 C23 H22 O3 InChI=1S/C23H22O3/c24-23(
    25)22(17-20-9-5-2-6-10-20
    )26-21-15-13-19(14-16-21)
    12-11-18-7-3-1-4-8-18/h1-
    10,13-16,22H,11-12,17H2,(
    H,24,25)/t22-/m0/s1;
    XCJJDOWGIZSDKH-QFIPXVFZSA-N    		 O=C(O)C(Oc1ccc(cc1)CCc2ccccc2)Cc3ccccc3;
    OC(=O)[C@H](Cc1ccccc1)Oc2ccc(CCc3ccccc3
    )cc2; c1ccc(cc1)CCc2ccc(cc2)OC(Cc3ccccc3
    )C(=O)O; c1ccc(cc1)CCc2ccc(cc2)O[C@@H](C
    c3ccccc3)C(=O)O; OC(=O)[CH](Cc1ccccc1)Oc
    2ccc(CCc3ccccc3)cc2    		 (2S)-2-(4-phenethylphenoxy)-3-phenyl-propanoic acid
    17530
    DKE    		 1 C59 H64 Cl N6 O15 InChI=1S/C59H64ClN6O15/c1
    -32-11-9-13-48(77-6)59(75
    )30-47(79-57(74)62-59)33(
    2)54-58(3,81-54)49(29-50(
    69)65(4)43-24-34(23-32)25
    -46(76-5)53(43)60)80-51(7
    0)14-8-7-12-36-31-66(64-6
    3-36)22-10-21-61-55(71)35
    -15-18-39(56(72)73)42(26-
    35)52-40-19-16-37(67)27-4
    4(40)78-45-28-38(68)17-20
    -41(45)52/h9,11,13,15-20,
    24-27,31,33,47-49,54,67,7
    5H,7-8,10,12,14,21-23,28-
    30H2,1-6H3,(H,61,71)(H,62
    ,74)(H,72,73)/b13-9+,32-1
    1+/t33-,47+,48-,49+,54+,5
    8+,59+/m1/s1;
    LVWXDJZBXJLTEF-IMIZWMKXSA-N    		 CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C
    (=O)C[CH](OC(=O)CCCCc3cn(CCCNC(=O)c4ccc(
    C(O)=O)c(c4)C5=C6C=CC(=O)[CH2]=C6Oc7cc(O
    )ccc57)nn3)[C]8(C)O[CH]8[CH](C)[CH]9C[C]
    1(O)NC(=O)O9; CO[C@@H]1\C=C\C=C(/C)Cc2cc
    (OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)CCCC
    c3cn(CCCNC(=O)c4ccc(C(O)=O)c(c4)C5=C6C=C
    C(=O)[CH2]=C6Oc7cc(O)ccc57)nn3)[C@]8(C)O
    [C@H]8[C@H](C)[C@@H]9C[C@@]1(O)NC(=O)O9;
    CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C
    (=O)CC(C4(C1O4)C)OC(=O)CCCCc5cn(nn5)CCCN
    C(=O)c6ccc(c(c6)C7=C8C=CC(=O)[CH2]=C8Oc9
    c7ccc(c9)O)C(=O)O)C)C)OC)(NC(=O)O2)O; C[
    C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/Cc3c
    c(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H
    ]1O4)C)OC(=O)CCCCc5cn(nn5)CCCNC(=O)c6ccc
    (c(c6)C7=C8C=CC(=O)[CH2]=C8Oc9c7ccc(c9)O
    )C(=O)O)C)\C)OC)(NC(=O)O2)O    		 FcMaytansine
    17531
    DKF    		 11 C6 H14 O2 InChI=1S/C6H14O2/c1-2-3-4
    -5-6(7)8/h6-8H,2-5H2,1H3;
    ACCCMOQWYVYDOT-UHFFFAOYSA-N    		 CCCCCC(O)O hexane-1,1-diol
    17532
    DKG
    ZINC000001603717    		 1 C5 H6 N2 InChI=1S/C5H6N2/c1-5-2-3-
    6-7-4-5/h2-4H,1H3;
    AIKUBOPKWKZULG-UHFFFAOYSA-N    		 Cc1cnncc1; Cc1ccnnc1 4-methylpyridazine
    17533
    DKH    		 2 C76 H105 N18 O27 S2 InChI=1S/C78H124N18O27S2/
    c1-56(2)62-11-10-61(49-66
    (62)94-125(7,105)106)65-5
    1-68(76-90-88-59(5)96(76)
    92-65)84-73(99)54-82-78(1
    02)70(53-80)86-74(100)55-
    123-47-46-122-45-44-121-4
    3-42-120-41-40-119-39-38-
    118-37-36-117-35-34-116-3
    3-32-115-31-30-114-29-28-
    113-27-26-112-25-24-111-2
    3-22-110-21-20-109-19-18-
    108-17-16-107-15-13-72(98
    )85-69(52-79)77(101)81-14
    -12-71(97)83-67-50-64(91-
    95-58(4)87-89-75(67)95)60
    -9-8-57(3)63(48-60)93-124
    (6,103)104/h8-11,48-51,56
    ,69-70,93-94H,12-47,52-55
    ,79-80H2,1-7H3,(H,81,101)
    (H,82,102)(H,83,97)(H,84,
    99)(H,85,98)(H,86,100);
    PSQFSMQXCFCIIU-UHFFFAOYSA-N    		 Cc1ccc(cc1NS(=O)(=O)C)c2cc(c3nnc(n3n2)C)
    NC(=O)CCNC(=O)C(CN)NC(=O)CCOCCOCCOCCOCCO
    CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=
    O)NC(CN)C(=O)NCC(=O)[N]c4[c]c(nn5c4nnc5[
    C])c6[c][c]c(c([c]6)[N]S(=O)(=O)[C])[C](
    [C])[C]; [C][C]([C])c1ccc(cc1[N][S]([C])
    (=O)=O)c2cc([N]C(=O)CNC(=O)C(CN)NC(=O)CO
    CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC
    COCCOCCOCCC(=O)NC(CN)C(=O)NCCC(=O)Nc3cc(
    nn4c(C)nnc34)c5ccc(C)c(N[S](C)(=O)=O)c5)
    c6nnc([C])n6n2    		 3-azanyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-azanyl-1-[[2-[[3-methyl-6-[4-methyl-3-(methylsulfonyl-$l^{2}-azanyl)cyclohexa-1,3,5-trien-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-$l^{2}-azanyl]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-~{N}-[3-[[3-methyl-6-[4-methyl-3-(methylsulfonylamino)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]-3-oxidanylidene-propyl]propanamide
    17534
    DKI
    CHEMBL261720
    DB07664
    ZINC000012355112    		 11 C15 H13 F2 N7 O2 S2 InChI=1S/C15H13F2N7O2S2/c
    16-10-2-1-3-11(17)12(10)2
    1-15(27)24-13(18)22-14(23
    -24)20-8-4-6-9(7-5-8)28(1
    9,25)26/h1-7H,(H,21,27)(H
    2,19,25,26)(H3,18,20,22,2
    3);
    ARIOBGGRZJITQX-UHFFFAOYSA-N    		 Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=S)Nc
    3c(F)cccc3F; c1cc(c(c(c1)F)NC(=S)n2c(nc(
    n2)Nc3ccc(cc3)S(=O)(=O)N)N)F; S=C(n1nc(n
    c1N)Nc2ccc(cc2)S(=O)(=O)N)Nc3c(F)cccc3F    		 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE;
    CDK 1/2 INHIBITOR
    17535
    DKJ
    CHEMBL4116547
    ZINC000038216060    		 2 C21 H32 F2 N2 O4 InChI=1S/C21H32F2N2O4/c1-
    12-20(29-11-21(3,4)5)28-1
    0-18(24-12)19(27)17(25-13
    (2)26)8-14-6-15(22)9-16(2
    3)7-14/h6-7,9,12,17-20,24
    ,27H,8,10-11H2,1-5H3,(H,2
    5,26)/t12-,17-,18+,19-,20
    -/m0/s1;
    MTSIVXGKWLWPKB-VVEMMYRFSA-N    		 C[CH]1N[CH](CO[CH]1OCC(C)(C)C)[CH](O)[CH
    ](Cc2cc(F)cc(F)c2)NC(C)=O; CC1C(OCC(N1)C
    (C(Cc2cc(cc(c2)F)F)NC(=O)C)O)OCC(C)(C)C;
    C[C@H]1[C@@H](OC[C@@H](N1)[C@H]([C@H](C
    c2cc(cc(c2)F)F)NC(=O)C)O)OCC(C)(C)C; C[C
    @@H]1N[C@H](CO[C@H]1OCC(C)(C)C)[C@@H](O)
    [C@H](Cc2cc(F)cc(F)c2)NC(C)=O; O=C(C)NC(
    Cc1cc(cc(c1)F)F)C(C2NC(C)C(OC2)OCC(C)(C)
    C)O    		 N-{(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl}acetamide
    17536
    DKK
    CHEMBL257543
    DB07665
    ZINC000029042456    		 1 C19 H20 F3 N7 O2 InChI=1S/C19H20F3N7O2/c20
    -17-13(9-16(30)27-7-8-31-
    29-18(24)25)12(10-23)4-5-
    14(17)28-11-19(21,22)15-3
    -1-2-6-26-15/h1-6,28H,7-9
    ,11H2,(H,27,30)(H4,24,25,
    29);
    STHCHQXQLDMISY-UHFFFAOYSA-N    		 NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2cccc
    n2)ccc1C#N; FC(F)(c1ncccc1)CNc2ccc(C#N)c
    (c2F)CC(=O)NCCONC(=[N@H])N; [H]N=C(N)NOC
    CNC(=O)Cc1c(ccc(c1F)NCC(c2ccccn2)(F)F)C#
    N; [H]/N=C(\N)/NOCCNC(=O)Cc1c(ccc(c1F)NC
    C(c2ccccn2)(F)F)C#N    		 N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide
    17537
    DKL    		 6 C7 H16 O2 InChI=1S/C7H16O2/c1-2-3-4
    -5-6-7(8)9/h7-9H,2-6H2,1H
    3;
    MHIBEGOZTWERHF-UHFFFAOYSA-N    		 CCCCCCC(O)O heptane-1,1-diol
    17538
    DKM    		 0 C20 H21 F N4 O4 S InChI=1S/C20H21FN4O4S/c1-
    22(2)12-6-24(7-13(12)26)1
    6-11(21)4-10-15-17(16)23(
    3)5-9-8-30-19(25(9)15)14(
    18(10)27)20(28)29/h4,8,12
    -13,26H,5-7H2,1-3H3,(H,28
    ,29)/t12-,13-/m0/s1;
    JHSMWPKZVMQLKB-STQMWFEESA-N    		 CN1CC2=CSC3=C(C(=O)c4cc(c(c1c4N23)N5CC(C
    (C5)O)N(C)C)F)C(=O)O; CN(C)[CH]1CN(C[CH]
    1O)c2c(F)cc3C(=O)C(=C4SC=C5CN(C)c2c3[N]4
    5)C(O)=O; CN(C)[C@H]1CN(C[C@@H]1O)c2c(F)
    cc3C(=O)C(=C4SC=C5CN(C)c2c3[N@@]45)C(O)=
    O; N5(c1c4c2N3C(=C(C(=O)c2cc1F)C(=O)O)SC
    =C3CN4C)CC(O)C(C5)N(C)C; CN1CC2=CSC3=C(C
    (=O)c4cc(c(c1c4N23)N5C[C@@H]([C@H](C5)O)
    N(C)C)F)C(=O)O    		 5-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-6-fluoro-4-methyl-8-oxo-3,4-dihydro-8H-1-thia-4,9b-diazacyclopenta[cd]phenalene-9-carboxylic acid
    17539
    DKN    		 1 C40 H46 N2 O12 InChI=1S/C40H46N2O12/c1-7
    -19-29(43)39(3,37(47)49-5
    )31-21-15-11-9-13-17-24-3
    4-42-28(26-52-34)36(46)54
    -32(40(4,38(48)50-6)30(44
    )20-8-2)22-16-12-10-14-18
    -23-33-41-27(25-51-33)35(
    45)53-31/h7-20,23-26,29-3
    2,43-44H,21-22H2,1-6H3/b1
    3-9+,14-10+,15-11-,16-12-
    ,19-7+,20-8+,23-18+,24-17
    +/t29-,30-,31-,32-,39-,40
    -/m0/s1;
    JPGLRCPHPQBPKN-MEZWVJKXSA-N    		 CC=CC(C(C)(C1CC=CC=CC=Cc2nc(co2)C(=O)OC(
    CC=CC=CC=Cc3nc(co3)C(=O)O1)C(C)(C(C=CC)O
    )C(=O)OC)C(=O)OC)O; COC(=O)[C@@](C)([C@@
    H](O)\C=C\C)[C@@H]1C/C=C\C=C\C=C\c2occ(n
    2)C(=O)O[C@@H](C/C=C\C=C\C=C\c3occ(n3)C(
    =O)O1)[C@](C)([C@@H](O)\C=C\C)C(=O)OC; C
    /C=C/[C@H](O)[C@](C(=O)OC)([C@H]1OC(=O)c
    2nc(oc2)/C=C/C=C/C=C\C[C@H](OC(=O)c3nc(o
    c3)/C=C/C=C/C=C\C1)[C@@](C(=O)OC)([C@@H]
    (O)/C=C/C)C)C; COC(=O)[C](C)([CH](O)C=CC
    )[CH]1CC=CC=CC=Cc2occ(n2)C(=O)O[CH](CC=C
    C=CC=Cc3occ(n3)C(=O)O1)[C](C)([CH](O)C=C
    C)C(=O)OC    		 Disorazole Z
    17540
    DKO    		 3 C8 H18 O2 InChI=1S/C8H18O2/c1-2-3-4
    -5-6-7-8(9)10/h8-10H,2-7H
    2,1H3;
    QYPUTBKHHRIDGS-UHFFFAOYSA-N    		 CCCCCCCC(O)O octane-1,1-diol
    17541
    DKP    		 1 C18 H17 Cl N2 O3 InChI=1S/C18H17ClN2O3/c1-
    2-9-24-17(11-5-3-4-6-13(1
    1)19)15-10-14-16(21-15)12
    (18(22)23)7-8-20-14/h3-8,
    10,17,21H,2,9H2,1H3,(H,22
    ,23)/t17-/m1/s1;
    NXCXDWJNFKFGCO-QGZVFWFLSA-N    		 c3cccc(C(c1nc2c(c1)nccc2C(=O)O)OCCC)c3Cl
    ; CCCOC(c1ccccc1Cl)c2cc3c([nH]2)c(ccn3)C
    (=O)O; CCCO[C@H](c1ccccc1Cl)c2cc3c([nH]2
    )c(ccn3)C(=O)O; CCCO[CH](c1[nH]c2c(c1)nc
    cc2C(O)=O)c3ccccc3Cl; CCCO[C@@H](c1[nH]c
    2c(c1)nccc2C(O)=O)c3ccccc3Cl    		 2-[(R)-(2-chlorophenyl)(propoxy)methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
    17542
    DKQ
    CHEMBL1619866
    ZINC000000126846    		 1 C7 H7 Cl N2 InChI=1S/C7H7ClN2/c8-6-3-
    1-5(2-4-6)7(9)10/h1-4H,(H
    3,9,10);
    LFCUMSZYMJRUHD-UHFFFAOYSA-N    		 c1cc(ccc1C(=N)N)Cl; NC(=N)c1ccc(Cl)cc1;
    [H]/N=C(/c1ccc(cc1)Cl)\N    		 4-chloranylbenzenecarboximidamide
    17543
    DKR
    CHEMBL1533032
    ZINC000001404028    		 1 C13 H14 N2 O InChI=1S/C13H14N2O/c1-10-
    4-6-11(7-5-10)9-15-13(16)
    12-3-2-8-14-12/h2-8,14H,9
    H2,1H3,(H,15,16);
    QNGNTDZXTCCSEP-UHFFFAOYSA-N    		 Cc1ccc(cc1)CNC(=O)c2ccc[nH]2; Cc1ccc(CNC
    (=O)c2[nH]ccc2)cc1    		 N-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide
    17544
    DKS    		 1 C22 H22 Cl F2 N3 O3 InChI=1S/C22H22ClF2N3O3/c
    23-16-4-2-1-3-14(16)20(31
    -12-11-28-9-6-22(24,25)7-
    10-28)18-13-17-19(27-18)1
    5(21(29)30)5-8-26-17/h1-5
    ,8,13,20,27H,6-7,9-12H2,(
    H,29,30)/t20-/m0/s1;
    QCUMGQXPGZQHID-FQEVSTJZSA-N    		 OC(=O)c1ccnc2cc([nH]c12)[C@@H](OCCN3CCC(
    F)(F)CC3)c4ccccc4Cl; c1ccc(c(c1)C(c2cc3c
    ([nH]2)c(ccn3)C(=O)O)OCCN4CCC(CC4)(F)F)C
    l; c1ccc(c(c1)[C@@H](c2cc3c([nH]2)c(ccn3
    )C(=O)O)OCCN4CCC(CC4)(F)F)Cl; c4ccc(Cl)c
    (C(c2cc1c(c(C(=O)O)ccn1)n2)OCCN3CCC(F)(C
    C3)F)c4; OC(=O)c1ccnc2cc([nH]c12)[CH](OC
    CN3CCC(F)(F)CC3)c4ccccc4Cl    		 2-{(S)-(2-chlorophenyl)[2-(4,4-difluoropiperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
    17545
    DKT
    DB01984
    ZINC000098208801    		 6 C38 H57 N7 O10 InChI=1S/C38H57N7O10/c39-
    37(40)41-20-10-17-27(33(4
    9)42-28(18-19-31(46)47)34
    (50)44-30(36(52)53)22-25-
    13-6-2-7-14-25)43-35(51)3
    2(48)29(21-24-11-4-1-5-12
    -24)45-38(54)55-23-26-15-
    8-3-9-16-26/h3,8-9,15-16,
    24-25,27-30H,1-2,4-7,10-1
    4,17-23H2,(H,42,49)(H,43,
    51)(H,44,50)(H,45,54)(H,4
    6,47)(H,52,53)(H4,39,40,4
    1)/t27-,28-,29+,30-/m0/s1;
    LKCWMWZIRUHWBW-ZXYZSCNASA-N    		 O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(=O)C(NC(
    =O)OCc1ccccc1)CC2CCCCC2)CCCNC(=[N@H])N)C
    CC(=O)O)CC3CCCCC3; c1ccc(cc1)COC(=O)NC(C
    C2CCCCC2)C(=O)C(=O)N[C@@H](CCCNC(=N)N)C(
    =O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCC
    C3)C(=O)O; NC(=N)NCCC[C@H](NC(=O)C(=O)[C
    @@H](CC1CCCCC1)NC(=O)OCc2ccccc2)C(=O)N[C
    @@H](CCC(O)=O)C(=O)N[C@@H](CC3CCCCC3)C(O
    )=O; c1ccc(cc1)COC(=O)NC(CC2CCCCC2)C(=O)
    C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O
    )NC(CC3CCCCC3)C(=O)O; NC(=N)NCCC[CH](NC(
    =O)C(=O)[CH](CC1CCCCC1)NC(=O)OCc2ccccc2)
    C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CC3CCCCC3
    )C(O)=O    		 4-[2-(3-BENZYLOXYCARBONYLAMINO-4-CYCLOHEXYL-1-HYDROXY-2-OXO-BUTYLAMINO)-5-GUANIDINO-PENTANOYLAMINO]-4-(1-CARBOXY-2-CYCLOHEXYL-ETHYLCARBAMOYL)-BUTYRIC ACID
    17546
    DKU
    CHEMBL5280875    		 2 C25 H20 N2 O2 InChI=1S/C25H20N2O2/c1-17
    -11-13-22-21(15-17)26-24(
    27(22)19-7-3-2-4-8-19)14-
    12-18-16-29-23-10-6-5-9-2
    0(23)25(18)28/h2-11,13,15
    -16H,12,14H2,1H3;
    HMWKWNLDAUQIGF-UHFFFAOYSA-N    		 Cc1ccc2c(c1)nc(n2c3ccccc3)CCC4=COc5ccccc
    5C4=O; Cc1ccc2n(c(CCC3=COc4ccccc4C3=O)nc
    2c1)c5ccccc5    		 3-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]chromen-4-one
    17547
    DKV    		 1 C22 H21 Cl F2 N2 O3 InChI=1S/C22H21ClF2N2O3/c
    23-16-4-2-1-3-14(16)20(30
    -12-13-5-8-22(24,25)9-6-1
    3)18-11-17-19(27-18)15(21
    (28)29)7-10-26-17/h1-4,7,
    10-11,13,20,27H,5-6,8-9,1
    2H2,(H,28,29)/t20-/m0/s1;
    OZTBUBVWGCXOMR-FQEVSTJZSA-N    		 c1ccc(c(c1)[C@@H](c2cc3c([nH]2)c(ccn3)C(
    =O)O)OCC4CCC(CC4)(F)F)Cl; c1ccc(c(c1)C(c
    2cc3c([nH]2)c(ccn3)C(=O)O)OCC4CCC(CC4)(F
    )F)Cl; OC(=O)c1ccnc2cc([nH]c12)[CH](OCC3
    CCC(F)(F)CC3)c4ccccc4Cl; OC(=O)c1ccnc2cc
    ([nH]c12)[C@@H](OCC3CCC(F)(F)CC3)c4ccccc
    4Cl; c2(nc1c(C(=O)O)ccnc1c2)C(c3ccccc3Cl
    )OCC4CCC(F)(CC4)F    		 2-{(S)-(2-chlorophenyl)[(4,4-difluorocyclohexyl)methoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
    17548
    DKW    		 1 C13 H14 N6 O4 InChI=1S/C13H14N6O4/c1-2-
    3-15-12(22)9-7(20)8(21)13
    (23-9)19-5-18-6-10(14)16-
    4-17-11(6)19/h1,4-5,7-9,1
    3,20-21H,3H2,(H,15,22)(H2
    ,14,16,17)/t7-,8+,9-,13+/
    m0/s1;
    YDTVWSYKLQAQHX-QRIDJOKKSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)
    [C@H]3O)C(=O)NCC#C; C#CCNC(=O)[C@@H]1[C@
    H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; N
    c1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)
    C(=O)NCC#C; C#CCNC(=O)C1C(C(C(O1)n2cnc3c
    2ncnc3N)O)O    		 (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-prop-2-ynyl-oxolane-2-carboxamide;
    6-CARBOXYMETHYLURACIL
    17549
    DKX
    ZINC000049071938    		 1 C10 H13 F N2 O6 InChI=1S/C10H13FN2O6/c11-
    6-7(16)4(3-14)19-9(8(6)17
    )13-2-1-5(15)12-10(13)18/
    h1-2,4,6-9,14,16-17H,3H2,
    (H,12,15,18)/t4-,6+,7-,8-
    ,9-/m1/s1;
    QGWLQEMDCINRKW-PMPOVCSBSA-N    		 C1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)F)O;
    OC[CH]1O[CH]([CH](O)[CH](F)[CH]1O)N2C=CC
    (=O)NC2=O; OC[C@H]1O[C@H]([C@H](O)[C@@H]
    (F)[C@@H]1O)N2C=CC(=O)NC2=O; C1=CN(C(=O)
    NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2
    )CO)O)F)O    		 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)-dione;
    1-(3-deoxy-3-fluoro-beta-D-glucosyl)pyrimidine-2,4(1H,3H)-dione;
    1-(3-deoxy-3-fluoro-D-glucosyl)pyrimidine-2,4(1H,3H)-dione;
    1-(3-deoxy-3-fluoro-glucosyl)pyrimidine-2,4(1H,3H)-dione
    17550
    DKY
    ZINC000049070572    		 1 C17 H18 F N3 O6 InChI=1S/C17H18FN3O6/c18-
    12-13(23)10(8-22)27-16(14
    (12)24)21-7-6-11(20-17(21
    )26)19-15(25)9-4-2-1-3-5-
    9/h1-7,10,12-14,16,22-24H
    ,8H2,(H,19,20,25,26)/t10-
    ,12+,13-,14-,16-/m1/s1;
    PUCZITRLESUWFB-PBEGBBSFSA-N    		 OC[C@H]1O[C@H]([C@H](O)[C@@H](F)[C@@H]1O
    )N2C=CC(=NC2=O)NC(=O)c3ccccc3; c1ccc(cc1
    )C(=O)NC2=NC(=O)N(C=C2)C3C(C(C(C(O3)CO)O
    )F)O; c1ccc(cc1)C(=O)NC2=NC(=O)N(C=C2)[C
    @H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)F)
    O; OC[CH]1O[CH]([CH](O)[CH](F)[CH]1O)N2C
    =CC(=NC2=O)NC(=O)c3ccccc3    		 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-4-[(phenylcarbonyl)amino]pyrimidin-2(1H)-one
    17551
    DKZ
    ZINC000049070576    		 1 C10 H14 F N3 O5 InChI=1S/C10H14FN3O5/c11-
    6-7(16)4(3-15)19-9(8(6)17
    )14-2-1-5(12)13-10(14)18/
    h1-2,4,6-9,15-17H,3H2,(H2
    ,12,13,18)/t4-,6+,7-,8-,9
    -/m1/s1;
    AGFREDUIXIMAKC-PMPOVCSBSA-N    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)[C
    H](F)[CH]2O; C1=CN(C(=O)N=C1N)C2C(C(C(C(
    O2)CO)O)F)O; C1=CN(C(=O)N=C1N)[C@H]2[C@@
    H]([C@H]([C@@H]([C@H](O2)CO)O)F)O; NC1=N
    C(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C
    @H](F)[C@H]2O    		 4-amino-1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)pyrimidin-2(1H)-one;
    4-amino-1-(3-deoxy-3-fluoro-beta-D-glucosyl)pyrimidin-2(1H)-one;
    4-amino-1-(3-deoxy-3-fluoro-D-glucosyl)pyrimidin-2(1H)-one;
    4-amino-1-(3-deoxy-3-fluoro-glucosyl)pyrimidin-2(1H)-one
    17552
    DL0
    CHEMBL5274332    		 2 C25 H19 Cl N2 O2 InChI=1S/C25H19ClN2O2/c1-
    16-7-10-22-21(13-16)27-24
    (28(22)19-5-3-2-4-6-19)12
    -8-17-15-30-23-11-9-18(26
    )14-20(23)25(17)29/h2-7,9
    -11,13-15H,8,12H2,1H3;
    UXCWAAKUKNXUNL-UHFFFAOYSA-N    		 Cc1ccc2n(c(CCC3=COc4ccc(Cl)cc4C3=O)nc2c1
    )c5ccccc5; Cc1ccc2c(c1)nc(n2c3ccccc3)CCC
    4=COc5ccc(cc5C4=O)Cl    		 6-chloranyl-3-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]chromen-4-one
    17553
    DL1
    CHEMBL256713
    ZINC000029046611    		 4 C20 H21 N5 O3 InChI=1S/C20H21N5O3/c1-27
    -19-13-14(25-9-11-28-12-1
    0-25)5-6-17(19)23-20(26)1
    8-4-2-3-15(22-18)16-7-8-2
    1-24-16/h2-8,13H,9-12H2,1
    H3,(H,21,24)(H,23,26);
    RAFFLDOJXQAJPF-UHFFFAOYSA-N    		 COc1cc(ccc1NC(=O)c2cccc(n2)c3ccn[nH]3)N4
    CCOCC4; COc1cc(ccc1NC(=O)c2cccc(n2)c3[nH
    ]ncc3)N4CCOCC4; C1COCCN1c2ccc(c(c2)OC)NC
    (=O)c3cccc(n3)c4nncc4    		 N-[2-methoxy-4-(morpholin-4-yl)phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
    17554
    DL2    		 1 C18 H17 Cl N2 O4 InChI=1S/C18H17ClN2O4/c19
    -13-6-5-12(20-17(13)23)11
    -16(22)21-9-7-18(8-10-21)
    24-14-3-1-2-4-15(14)25-18
    /h1-4,6H,5,7-11H2;
    PBLFEEIOVIDZSW-UHFFFAOYSA-N    		 c1ccc2c(c1)OC3(O2)CCN(CC3)C(=O)CC4=NC(=O
    )C(=CC4)Cl; ClC1=CCC(=NC1=O)CC(=O)N2CCC3
    (CC2)Oc4ccccc4O3    		 5-chloranyl-2-(2-oxidanylidene-2-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-ethyl)-3~{H}-pyridin-6-one
    17555
    DL3
    CHEMBL4472979
    ZINC000584905549    		 1 C30 H39 Cl N6 O4 S2 InChI=1S/C30H39ClN6O4S2/c
    1-32-30-34-19-16-26(35-30
    )22-36(20-24-14-17-33-18-
    15-24)42(38,39)28-10-12-2
    9(13-11-28)43(40,41)37(27
    -4-2-3-5-27)21-23-6-8-25(
    31)9-7-23/h6-13,16,19,24,
    27,33H,2-5,14-15,17-18,20
    -22H2,1H3,(H,32,34,35);
    FWBBCSKXUXMTJY-UHFFFAOYSA-N    		 CNc1nccc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(c
    c3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)n1
    ; CNc1nccc(n1)CN(CC2CCNCC2)S(=O)(=O)c3cc
    c(cc3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5    		 ~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-[[2-(methylamino)pyrimidin-4-yl]methyl]-~{N}4-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide
    17556
    DL4
    CHEMBL1232254
    ZINC000058631607    		 1 C27 H42 O3 InChI=1S/C27H42O3/c1-17(6
    -5-7-18(2)25(29)30)22-10-
    11-23-21-9-8-19-16-20(28)
    12-14-26(19,3)24(21)13-15
    -27(22,23)4/h16-18,21-24H
    ,5-15H2,1-4H3,(H,29,30)/t
    17-,18-,21+,22-,23+,24+,2
    6+,27-/m1/s1;
    PSXQJZDFWDKBIP-MNVVPKPGSA-N    		 CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CCC4=CC(
    =O)CCC34C)C; C[CH](CCC[CH](C)C(O)=O)[CH]
    1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC
    [C]12C; C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1
    CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O
    )CC[C@]34C)C; O=C(O)C(C)CCCC(C)C2CCC1C4C
    (CCC12C)C3(C(=CC(=O)CC3)CC4)C; C[C@H](CC
    C[C@@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC
    C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C    		 (14beta,17alpha,25R)-3-oxocholest-4-en-26-oic acid
    17557
    DL5
    ZINC000584905553    		 2 C17 H19 N8 O18 P3 InChI=1S/C17H19N8O18P3/c1
    8-14-11-15(20-4-19-14)22(
    5-21-11)16-13-12(8(40-16)
    3-39-46(37,38)43-45(35,36
    )6-44(32,33)34)41-17(42-1
    3)9(24(28)29)1-7(23(26)27
    )2-10(17)25(30)31/h1-2,4-
    5,8,12-13,16H,3,6H2,(H,26
    ,27)(H,35,36)(H,37,38)(H2
    ,18,19,20)(H2,32,33,34)/t
    8-,12-,13-,16-/m1/s1;
    WOUJMFLAWZHYLK-KWDXPJCYSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)O[P](O)(=O)C[P](O)(O)=O)[C@H]4O[C]5(O[
    C@@H]34)C(=C[C@@](C=C5[N+]([O-])=O)=[N+]
    (O)[O-])[N+]([O-])=O; c1nc(c2c(n1)n(cn2)
    [C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)OP
    (=O)(CP(=O)(O)O)O)OC5(O4)C(=CC(=[N+](O)[
    O-])C=C5[N+](=O)[O-])[N+](=O)[O-])N; Nc1
    ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P]
    (O)(=O)C[P](O)(O)=O)[CH]4O[C]5(O[CH]34)C
    (=C[C](C=C5[N+]([O-])=O)=[N+](O)[O-])[N+
    ]([O-])=O; c1nc(c2c(n1)n(cn2)C3C4C(C(O3)
    COP(=O)(O)OP(=O)(CP(=O)(O)O)O)OC5(O4)C(=
    CC(=[N+](O)[O-])C=C5[N+](=O)[O-])[N+](=O
    )[O-])N    		 Spiro(2,4,6-trinitrobenzene[1,2a]-O2',O3'-methylene-adenosine (beta,gamma-methylene)triphosphate;
    TNP-AMPPCP
    17558
    DL6
    CHEMBL1232255
    ZINC000016052027    		 1 C8 H14 N4 O6 InChI=1S/C8H14N4O6/c9-12-
    10-1-4(14)11-8-7(17)6(16)
    5(15)3(2-13)18-8/h3,5-8,1
    3,15-17H,1-2H2,(H,11,14)/
    t3-,5-,6+,7-,8-/m1/s1;
    ACLUEOOMMLAETN-RHROMQPHSA-N    		 OC[CH]1O[CH](NC(=O)CN=[N+]=[N-])[CH](O)[
    CH](O)[CH]1O; C([C@@H]1[C@H]([C@@H]([C@H
    ]([C@@H](O1)NC(=O)CN=[N+]=[N-])O)O)O)O;
    C(C1C(C(C(C(O1)NC(=O)CN=[N+]=[N-])O)O)O)
    O; OC[C@H]1O[C@@H](NC(=O)CN=[N+]=[N-])[C
    @H](O)[C@@H](O)[C@@H]1O; O=C(NC1OC(C(O)C
    (O)C1O)CO)C/N=[N+]=[N-]    		 N-(azidoacetyl)-beta-D-glucopyranosylamine;
    2-AZIDO-N-((2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YL)ACETAMIDE;
    N-AZIDOACETYL-BETA-D-GLUCOPYRANOSYLAMINE;
    N-(azidoacetyl)-beta-D-glucosylamine;
    N-(azidoacetyl)-D-glucosylamine;
    N-(azidoacetyl)-glucosylamine
    17559
    DL7
    ZINC000058631608    		 1 C27 H42 O3 InChI=1S/C27H42O3/c1-17(6
    -5-7-18(2)25(29)30)22-10-
    11-23-21-9-8-19-16-20(28)
    12-14-26(19,3)24(21)13-15
    -27(22,23)4/h9,17-19,22-2
    4H,5-8,10-16H2,1-4H3,(H,2
    9,30)/t17-,18-,19+,22-,23
    +,24+,26+,27-/m1/s1;
    SQTAVUCHOVVOFD-QAIVWSEESA-N    		 CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2=CCC4C3(
    CCC(=O)C4)C)C; C[C@H](CCC[C@@H](C)C(=O)O
    )[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@
    H]4[C@@]3(CCC(=O)C4)C)C; O=C(O)C(C)CCCC(
    C)C4C3(CCC1C(=CCC2CC(=O)CCC12C)C3CC4)C;
    C[CH](CCC[CH](C)C(O)=O)[CH]1CC[CH]2C3=CC
    [CH]4CC(=O)CC[C]4(C)[CH]3CC[C]12C; C[C@H
    ](CCC[C@@H](C)C(O)=O)[C@H]1CC[C@H]2C3=CC
    [C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C    		 (5beta,14beta,17alpha,25R)-3-oxocholest-7-en-26-oic acid
    17560
    DL8
    CHEMBL1232257
    ZINC000016052408    		 1 C16 H20 N4 O6 InChI=1S/C16H20N4O6/c21-8
    -11-13(23)14(24)15(25)16(
    26-11)17-12(22)7-20-6-10(
    18-19-20)9-4-2-1-3-5-9/h1
    -6,11,13-16,21,23-25H,7-8
    H2,(H,17,22)/t11-,13-,14+
    ,15-,16-/m1/s1;
    NWFJPPOXTYDHDB-YMILTQATSA-N    		 c1ccc(cc1)c2cn(nn2)CC(=O)N[C@H]3[C@@H]([
    C@H]([C@@H]([C@H](O3)CO)O)O)O; O=C(NC1OC
    (C(O)C(O)C1O)CO)Cn3nnc(c2ccccc2)c3; c1cc
    c(cc1)c2cn(nn2)CC(=O)NC3C(C(C(C(O3)CO)O)
    O)O; OC[C@H]1O[C@@H](NC(=O)Cn2cc(nn2)c3c
    cccc3)[C@H](O)[C@@H](O)[C@@H]1O; OC[CH]1
    O[CH](NC(=O)Cn2cc(nn2)c3ccccc3)[CH](O)[C
    H](O)[CH]1O    		 N-[(4-PHENYL-1H-1,2,3-TRIAZOL-1-YL)ACETYL]-BETA-D-GLUCOPYRANOSYLAMINE
    17561
    DL9
    CHEMBL4803131    		 2 C31 H35 N O2 InChI=1S/C31H35NO2/c33-22
    -4-7-30(25-5-2-1-3-6-25)3
    1(27-12-16-29(34)17-13-27
    )26-10-8-23(9-11-26)24-18
    -20-32(21-19-24)28-14-15-
    28/h1-3,5-6,8-13,16-17,24
    ,28,33-34H,4,7,14-15,18-2
    2H2/b31-30+;
    QLPDYHPRQYYVTE-NVQSTNCTSA-N    		 OCCCC(c1ccccc1)=C(c2ccc(O)cc2)c3ccc(cc3)
    C4CCN(CC4)C5CC5; OCCCC(/c1ccccc1)=C(\c2c
    cc(O)cc2)c3ccc(cc3)C4CCN(CC4)C5CC5; c1cc
    c(cc1)C(=C(c2ccc(cc2)C3CCN(CC3)C4CC4)c5c
    cc(cc5)O)CCCO; c1ccc(cc1)/C(=C(\c2ccc(cc
    2)C3CCN(CC3)C4CC4)/c5ccc(cc5)O)/CCCO    		 (E)-4-(1-(4-(1-cyclopropylpiperidin-4-yl)phenyl)-5-hydroxy-2-phenylpent-1-en-1-yl)phenol
    17562
    DLA    		 0 C3 H6 O3 InChI=1/C3H6O3/c1-2(4)3(5
    )6/h2,4H,1H3,(H,5,6)/t2-/
    m1/s1/f/h5H;
    JVTAAEKCZFNVCJ-FIXCMCSDDF    		 O=C(O)C(O)C; C[CH](O)C(O)=O; C[C@H](C(=O
    )O)O; C[C@@H](O)C(O)=O; CC(C(=O)O)O    		 D-LACTIC ACID
    17563
    DLB    		 1 C25 H28 Cl N O5 InChI=1S/C25H28ClNO5/c1-1
    6(2)23(18-5-7-19(26)8-6-1
    8)24(30)27-13-11-25(12-14
    -27)31-20-9-3-17(4-10-22(
    28)29)15-21(20)32-25/h3,5
    -9,15-16,23H,4,10-14H2,1-
    2H3,(H,28,29)/t23-/m0/s1;
    OHAKQPWAEANPAJ-QHCPKHFHSA-N    		 CC(C)C(c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4c
    cc(cc4O3)CCC(=O)O; CC(C)[C@@H](c1ccc(cc1
    )Cl)C(=O)N2CCC3(CC2)Oc4ccc(cc4O3)CCC(=O)
    O; CC(C)[C@H](C(=O)N1CCC2(CC1)Oc3ccc(CCC
    (O)=O)cc3O2)c4ccc(Cl)cc4; CC(C)[CH](C(=O
    )N1CCC2(CC1)Oc3ccc(CCC(O)=O)cc3O2)c4ccc(
    Cl)cc4    		 3-[1'-[(2~{S})-2-(4-chlorophenyl)-3-methyl-butanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]propanoic acid
    17564
    DLC    		 1 C35 H49 N O4 InChI=1S/C35H49NO4/c1-23(
    19-28-22-35(4,40)33(39)36
    (28)18-16-25-9-6-5-7-10-2
    5)30-14-15-31-26(11-8-17-
    34(30,31)3)12-13-27-20-29
    (37)21-32(38)24(27)2/h5-7
    ,9-10,12-13,23,28-32,37-3
    8,40H,2,8,11,14-22H2,1,3-
    4H3/b26-12-,27-13+/t23-,2
    8+,29-,30-,31+,32+,34-,35
    -/m1/s1;
    KMTLDHCLGFVLKS-YMDIQGDRSA-N    		 CC(CC1CC(C(=O)N1CCc2ccccc2)(C)O)C3CCC4C3
    (CCCC4=CC=C5CC(CC(C5=C)O)O)C; C[C@H](C[C
    @H]1C[C@@](C(=O)N1CCc2ccccc2)(C)O)[C@H]3
    CC[C@@H]\4[C@@]3(CCC/C4=C/C=C/5\C[C@H](C
    [C@@H](C5=C)O)O)C; C[CH](C[CH]1C[C](C)(O
    )C(=O)N1CCc2ccccc2)[CH]3CC[CH]4C(CCC[C]3
    4C)=CC=C5C[CH](O)C[CH](O)C5=C; C[C@H](C[
    C@H]1C[C@@](C)(O)C(=O)N1CCc2ccccc2)[C@H]
    3CC[C@H]4\C(CCC[C@]34C)=C/C=C/5C[C@@H](O
    )C[C@H](O)C/5=C    		 (3~{R},5~{S})-5-[(2~{R})-2-[(1~{R},3~{a}~{S},4~{Z},7~{a}~{R})-7~{a}-methyl-4-[(2~{E})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]propyl]-3-methyl-3-oxidanyl-1-(2-phenylethyl)pyrrolidin-2-one
    17565
    DLD    		 0 C18 H31 N5 O11 InChI=1S/C18H31N5O11/c1-7
    (26)21-11-14(29)13(28)9(5
    -24)32-18(11)34-16-10(6-2
    5)33-17(31-4-3-20-23-19)1
    2(15(16)30)22-8(2)27/h9-1
    8,24-25,28-30H,3-6H2,1-2H
    3,(H,21,26)(H,22,27)/t9-,
    10-,11-,12-,13+,14-,15-,1
    6-,17-,18+/m1/s1;
    YKVRUFHLKAPVGV-CHCRNKISSA-N    		 O=C(NC2C(O)C(O)C(OC2OC1C(OC(OCC\N=[N+]=[
    N-])C(NC(=O)C)C1O)CO)CO)C; CC(=O)NC1C(C(
    C(OC1OC2C(OC(C(C2O)NC(=O)C)OCCN=[N+]=[N-
    ])CO)CO)O)O; CC(=O)N[CH]1[CH](O)[CH](O)[
    CH](CO)O[CH]1O[CH]2[CH](O)[CH](NC(C)=O)[
    CH](OCCN=[N+]=[N-])O[CH]2CO; CC(=O)N[C@@
    H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[
    C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OCCN=[
    N+]=[N-])O[C@@H]2CO; CC(=O)N[C@@H]1[C@H]
    ([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]
    ([C@@H]([C@H]2O)NC(=O)C)OCCN=[N+]=[N-])C
    O)CO)O)O    		 2-azidoethyl 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]-2-deoxy-beta-D-glucopyranoside
    17566
    DLE
    CHEMBL1232258
    DB01746
    ZINC000000388396    		 2 C6 H13 N O2 InChI=1S/C6H13NO2/c1-4(2)
    3-5(7)6(8)9/h4-5H,3,7H2,1
    -2H3,(H,8,9)/t5-/m1/s1;
    ROHFNLRQFUQHCH-RXMQYKEDSA-N    		 CC(C)C[C@H](C(=O)O)N; CC(C)CC(C(=O)O)N;
    CC(C)C[C@@H](N)C(O)=O; O=C(O)C(N)CC(C)C;
    CC(C)C[CH](N)C(O)=O    		 D-LEUCINE
    17567
    DLF    		 0 C6 H12 O4 InChI=1S/C6H12O4/c1-3-6(9
    )4(7)2-5(8)10-3/h3-9H,2H2
    ,1H3/t3-,4-,5+,6+/m0/s1;
    FDWRIIDFYSUTDP-UNTFVMJOSA-N    		 C[C@@H]1O[C@@H](O)C[C@H](O)[C@@H]1O; OC1
    C(OC(O)CC1O)C; C[CH]1O[CH](O)C[CH](O)[CH
    ]1O; C[C@H]1[C@H]([C@H](C[C@@H](O1)O)O)O
    ; CC1C(C(CC(O1)O)O)O    		 2-deoxy-alpha-L-fucopyranose;
    2-DEOXY-ALPHA-L-FUCOPYRANOSIDE;
    2,6-dideoxy-alpha-L-lyxo-hexopyranose;
    2,6-dideoxy-alpha-L-galactopyranose;
    2,6-dideoxy-alpha-L-talopyranose;
    2-deoxy-alpha-L-fucose;
    2-deoxy-L-fucose;
    2-deoxy-fucose
    17568
    DLG
    DB03772
    ZINC000005973054    		 5 C12 H24 O5 InChI=1S/C12H24O5/c1-2-3-
    4-5-6-16-12-10(15)7-9(14)
    11(8-13)17-12/h9-15H,2-8H
    2,1H3/t9-,10-,11-,12-/m1/
    s1;
    TXGXIVBQPNUSRY-DDHJBXDOSA-N    		 O(CCCCCC)C1OC(C(O)CC1O)CO; CCCCCCO[C@@H]
    1O[C@H](CO)[C@H](O)C[C@H]1O; CCCCCCO[CH]
    1O[CH](CO)[CH](O)C[CH]1O; CCCCCCOC1C(CC(
    C(O1)CO)O)O; CCCCCCO[C@H]1[C@@H](C[C@H](
    [C@H](O1)CO)O)O    		 hexyl 3-deoxy-beta-D-galactopyranoside;
    HEXYL 3-DEOXY-BETA-D-GALACTOPYRANOSE;
    2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL;
    hexyl 3-deoxy-beta-D-galactoside;
    hexyl 3-deoxy-D-galactoside;
    hexyl 3-deoxy-galactoside
    17569
    DLH    		 1 C19 H18 Cl N O3 InChI=1S/C19H18ClNO3/c20-
    15-7-5-14(6-8-15)13-18(22
    )21-11-9-19(10-12-21)23-1
    6-3-1-2-4-17(16)24-19/h1-
    8H,9-13H2;
    FYEGABNDKDAYPJ-UHFFFAOYSA-N    		 Clc1ccc(CC(=O)N2CCC3(CC2)Oc4ccccc4O3)cc1
    ; c1ccc2c(c1)OC3(O2)CCN(CC3)C(=O)Cc4ccc(
    cc4)Cl    		 2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-ethanone
    17570
    DLI
    CHEMBL1232261
    DB07666
    ZINC000014958755    		 1 C21 H19 F3 N4 O2 S InChI=1S/C21H19F3N4O2S/c1
    -31(29,30)13-4-2-3-12(5-1
    3)20-8-21(27-11-26-20)28-
    9-15(19(25)10-28)14-6-17(
    23)18(24)7-16(14)22/h2-8,
    11,15,19H,9-10,25H2,1H3/t
    15-,19+/m1/s1;
    OAWGQHXWGXOUKV-BEFAXECRSA-N    		 CS(=O)(=O)c1cccc(c1)c2cc(ncn2)N3CC(C(C3)
    N)c4cc(c(cc4F)F)F; CS(=O)(=O)c1cccc(c1)c
    2cc(ncn2)N3C[C@@H]([C@H](C3)N)c4cc(c(cc4
    F)F)F; O=S(=O)(c1cccc(c1)c2ncnc(c2)N4CC(
    c3cc(F)c(F)cc3F)C(N)C4)C; C[S](=O)(=O)c1
    cccc(c1)c2cc(ncn2)N3C[C@H](N)[C@H](C3)c4
    cc(F)c(F)cc4F; C[S](=O)(=O)c1cccc(c1)c2c
    c(ncn2)N3C[CH](N)[CH](C3)c4cc(F)c(F)cc4F    		 (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE
    17571
    DLJ    		 1 C22 H24 Cl N3 O3 InChI=1S/C22H24ClN3O3/c1-
    26-11-4-5-14(26)9-12-29-2
    1(15-6-2-3-7-17(15)23)19-
    13-18-20(25-19)16(22(27)2
    8)8-10-24-18/h2-3,6-8,10,
    13-14,21,25H,4-5,9,11-12H
    2,1H3,(H,27,28)/t14-,21+/
    m1/s1;
    FLCRYTPTFPDXRU-SZNDQCEHSA-N    		 C(OC(c1c(cccc1)Cl)c2cc3c(n2)c(C(=O)O)ccn
    3)CC4CCCN4C; CN1CCC[CH]1CCO[CH](c2[nH]c3
    c(c2)nccc3C(O)=O)c4ccccc4Cl; CN1CCCC1CCO
    C(c2ccccc2Cl)c3cc4c([nH]3)c(ccn4)C(=O)O;
    CN1CCC[C@@H]1CCO[C@H](c2[nH]c3c(c2)nccc
    3C(O)=O)c4ccccc4Cl; CN1CCC[C@@H]1CCO[C@@
    H](c2ccccc2Cl)c3cc4c([nH]3)c(ccn4)C(=O)O    		 2-[(S)-(2-chlorophenyl){2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy}methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
    17572
    DLK    		 2 C21 H21 N O3 InChI=1S/C21H21NO3/c1-14(
    22-17-10-6-7-11-20(17)25-
    2)21-18(23)12-16(13-19(21
    )24)15-8-4-3-5-9-15/h3-11
    ,16,22H,12-13H2,1-2H3/b21
    -14-/t16-/m0/s1;
    VBDYUYVCODLQFF-AKGOGDBKSA-N    		 COc1ccccc1N[C](C)=[C@@]2C(=O)C[CH](CC2=O
    )c3ccccc3; CC(=C1C(=O)CC(CC1=O)c2ccccc2)
    Nc3ccccc3OC; COc1ccccc1N[C](C)=[C]2C(=O)
    C[CH](CC2=O)c3ccccc3    		 2-{1-[(2-Methoxyphenyl)amino]ethylidene}-5-phenyl-1,3-cyclohexanedione
    17573
    DLL
    ZINC000064746689    		 4 C18 H20 N5 O8 P InChI=1S/C18H20N5O8P/c19-
    16-13-17(21-8-20-16)23(9-
    22-13)18-15(26)14(25)11(3
    0-18)7-29-32(27,28)31-12(
    24)6-10-4-2-1-3-5-10/h1-5
    ,8-9,11,14-15,18,25-26H,6
    -7H2,(H,27,28)(H2,19,20,2
    1)/t11-,14-,15-,18-/m1/s1;
    VUKDZGAUWUDQRZ-XKLVTHTNSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)OC(=O)Cc4ccccc4)[C@@H](O)[C@H]3O; c1cc
    c(cc1)CC(=O)O[P@](=O)(O)OC[C@@H]2[C@H]([
    C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O; Nc1nc
    nc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)
    Cc4ccccc4)[CH](O)[CH]3O; c1ccc(cc1)CC(=O
    )OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)
    O    		 5'-O-[HYDROXY(PHENYLACETYL)PHOSPHORYL]ADENOSINE
    17574
    DLM
    CHEMBL276780
    ZINC000003777403    		 1 C15 H11 O7 InChI=1S/C15H10O7/c16-7-3
    -9(17)8-5-12(20)15(22-13(
    8)4-7)6-1-10(18)14(21)11(
    19)2-6/h1-5H,(H5-,16,17,1
    8,19,20,21)/p+1;
    JKHRCGUTYDNCLE-UHFFFAOYSA-O    		 Oc1cc(O)c2cc(O)c([o+]c2c1)c3cc(O)c(O)c(O
    )c3; Oc1cc(cc(O)c1O)c3[o+]c2cc(O)cc(O)c2
    cc3O; c1c(cc(c(c1O)O)O)c2c(cc3c(cc(cc3[o
    +]2)O)O)O    		 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium;
    Delphinidin
    17575
    DLN
    CHEMBL1213120
    ZINC000051768791    		 1 C16 H15 N5 O InChI=1S/C16H15N5O/c1-10(
    2)21-16-14(15(17)18-9-19-
    16)13(20-21)7-6-11-4-3-5-
    12(22)8-11/h3-5,8-10,22H,
    1-2H3,(H2,17,18,19);
    HFGDXJQGICLTIE-UHFFFAOYSA-N    		 CC(C)n1nc(C#Cc2cccc(O)c2)c3c(N)ncnc13; C
    C(C)n1c2c(c(n1)C#Cc3cccc(c3)O)c(ncn2)N;
    n1c(c3c(nc1)n(nc3C#Cc2cccc(O)c2)C(C)C)N    		 3-{[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl}phenol
    17576
    DLP
    DB04372    		 19 C44 H80 N O8 P InChI=1S/C44H80NO8P/c1-6-
    8-10-12-14-16-18-20-22-24
    -26-28-30-32-34-36-43(46)
    50-40-42(41-52-54(48,49)5
    1-39-38-45(3,4)5)53-44(47
    )37-35-33-31-29-27-25-23-
    21-19-17-15-13-11-9-7-2/h
    14-17,20-23,42H,6-13,18-1
    9,24-41H2,1-5H3/b16-14-,1
    7-15-,22-20-,23-21-/t42-/
    m1/s1;
    FVXDQWZBHIXIEJ-LNDKUQBDSA-N    		 CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[P
    @@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC
    C\C=C/C\C=C/CCCCC; CCCCCC=CCC=CCCCCCCCC(
    =O)OC[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)
    OC(=O)CCCCCCCC=CCC=CCCCCC; O=C(OCC(OC(=O
    )CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OC
    C[N+](C)(C)C)CCCCCCC\C=C/C\C=C/CCCCC; CC
    CCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])O
    CC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC;
    CCCCC/C=C\C\C=C/CCCCCCCC(=O)OC[C@H](CO[
    P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC
    \C=C/C/C=C\CCCCC    		 1,2-DILINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE;
    DI-LINOLEOYL-3-SN-PHOSPHATIDYLCHOLINE
    17577
    DLR
    ZINC000263621091    		 1 C17 H15 N3 O S InChI=1S/C17H15N3OS/c21-1
    6-11-22-17(20(16)10-12-4-
    2-1-3-5-12)13-6-7-15-14(8
    -13)9-18-19-15/h1-9,17H,1
    0-11H2,(H,18,19)/t17-/m1/
    s1;
    UIFSOMZAJQOGHJ-QGZVFWFLSA-N    		 c1ccc(cc1)CN2C(SCC2=O)c3ccc4c(c3)cn[nH]4
    ; O=C1CS[CH](N1Cc2ccccc2)c3ccc4[nH]ncc4c
    3; O=C2N(Cc1ccccc1)C(SC2)c4ccc3nncc3c4;
    c1ccc(cc1)CN2[C@H](SCC2=O)c3ccc4c(c3)cn[
    nH]4; O=C1CS[C@@H](N1Cc2ccccc2)c3ccc4[nH
    ]ncc4c3    		 (2R)-3-benzyl-2-(1H-indazol-5-yl)-1,3-thiazolidin-4-one
    17578
    DLS
    CHEMBL1221839
    ZINC000002560345    		 0 C10 H18 N2 O4 InChI=1S/C10H18N2O4/c1-7(
    13)11-6-4-3-5-9(10(15)16)
    12-8(2)14/h9H,3-6H2,1-2H3
    ,(H,11,13)(H,12,14)(H,15,
    16)/t9-/m0/s1;
    ZHZUEHHBTYJTKY-VIFPVBQESA-N    		 CC(=O)NCCCCC(C(=O)O)NC(=O)C; CC(=O)NCCCC
    [C@@H](C(=O)O)NC(=O)C; CC(=O)NCCCC[CH](N
    C(C)=O)C(O)=O; CC(=O)NCCCC[C@H](NC(C)=O)
    C(O)=O; O=C(NC(C(=O)O)CCCCNC(=O)C)C    		 DI-ACETYL-LYSINE
    17579
    DLT
    CHEMBL3306341
    ZINC000098208803    		 1 C8 H17 F N O2 InChI=1S/C8H16FNO2/c1-10(
    2,7-5-9)6-3-4-8(11)12/h3-
    7H2,1-2H3/p+1;
    QDYMCFLCMGVGMD-UHFFFAOYSA-O    		 C[N+](C)(CCF)CCCC(O)=O; C[N+](C)(CCCC(=O
    )O)CCF; O=C(O)CCC[N+](C)(C)CCF    		 3-Carboxy-N-(2-fluoroethyl)-N,N-dimethylpropan-1-aminium
    17580
    DLU
    CHEMBL1229211
    DB08930
    ZINC000058581064    		 37 C20 H19 F2 N3 O5 InChI=1S/C20H19F2N3O5/c1-
    10-4-5-30-15-9-24-8-13(17
    (26)18(27)16(24)20(29)25(
    10)15)19(28)23-7-11-2-3-1
    2(21)6-14(11)22/h2-3,6,8,
    10,15,27H,4-5,7,9H2,1H3,(
    H,23,28)/t10-,15+/m1/s1;
    RHWKPHLQXYSBKR-BMIGLBTASA-N    		 CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)N
    Cc4ccc(cc4F)F)O; C[C@@H]1CCO[C@H]2CN3C=C
    (C(=O)NCc4ccc(F)cc4F)C(=O)C(=C3C(=O)N12)
    O; Fc1ccc(c(F)c1)CNC(=O)C4=CN3C(C(=O)N2C
    (CCOC2C3)C)=C(O)C4=O; C[C@@H]1CCO[C@@H]2
    N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCc4ccc(c
    c4F)F)O; C[CH]1CCO[CH]2CN3C=C(C(=O)NCc4c
    cc(F)cc4F)C(=O)C(=C3C(=O)N12)O    		 (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide;
    Dolutegravir
    17581
    DLW    		 2 C22 H23 N O3 InChI=1S/C22H23NO3/c1-3-2
    6-21-12-8-7-11-18(21)23-1
    5(2)22-19(24)13-17(14-20(
    22)25)16-9-5-4-6-10-16/h4
    -12,17,24H,3,13-14H2,1-2H
    3/b23-15+/t17-/m0/s1;
    SXTKBCIYVZKDSS-BDFKGGEMSA-N    		 CCOc1ccccc1N=C(C)C2=C(O)C[CH](CC2=O)c3cc
    ccc3; CCOc1ccccc1N=C(C)C2=C(CC(CC2=O)c3c
    cccc3)O; CCOc1ccccc1N=C(C)C2=C(O)C[C@@H]
    (CC2=O)c3ccccc3; CCOc1ccccc1/N=C(\C)/C2=
    C(C[C@@H](CC2=O)c3ccccc3)O    		 (5~{S})-2-[(~{E})-~{N}-(2-ethoxyphenyl)-~{C}-methyl-carbonimidoyl]-3-oxidanyl-5-phenyl-cyclohex-2-en-1-one;
    KNI-10075
    17582
    DLX    		 21 C45 H66 O2 InChI=1S/C45H66O2/c1-34(2
    )17-11-18-35(3)19-12-20-3
    6(4)21-13-22-37(5)23-14-2
    4-38(6)25-15-26-39(7)27-1
    6-28-40(8)31-32-41-33-44(
    46)42-29-9-10-30-43(42)45
    (41)47/h9-10,21,23,25,27,
    29-31,33-35H,11-20,22,24,
    26,28,32H2,1-8H3/b36-21-,
    37-23-,38-25-,39-27+,40-3
    1+/t35-/m1/s1;
    HQTZEMLTZXAZEE-ZTUUOAHYSA-N    		 CC(C)CCC[C@@H](C)CCCC(/C)=C\CCC(/C)=C\CC
    C(/C)=C\CCC(/C)=C/CCC(/C)=C/CC1=CC(=O)c2
    ccccc2C1=O; CC(C)CCCC(C)CCCC(=CCCC(=CCCC
    (=CCCC(=CCCC(=CCC1=CC(=O)c2ccccc2C1=O)C)
    C)C)C)C; CC(C)CCC[CH](C)CCCC(C)=CCCC(C)=
    CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)c2ccc
    cc2C1=O; C[C@H](CCCC(C)C)CCC/C(=C\CC/C(=
    C\CC/C(=C\CC/C(=C/CC/C(=C/CC1=CC(=O)c2cc
    ccc2C1=O)/C)/C)/C)/C)/C    		 2-[(2~{E},6~{E},10~{Z},14~{Z},18~{Z},23~{R})-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaenyl]naphthalene-1,4-dione
    17583
    DLY
    CHEMBL319497
    DB03252
    ZINC000001532731    		 20 C6 H14 N2 O2 InChI=1S/C6H14N2O2/c7-4-2
    -1-3-5(8)6(9)10/h5H,1-4,7
    -8H2,(H,9,10)/t5-/m1/s1;
    KDXKERNSBIXSRK-RXMQYKEDSA-N    		 NCCCC[C@@H](N)C(O)=O; O=C(O)C(N)CCCCN; N
    CCCC[CH](N)C(O)=O; C(CCN)CC(C(=O)O)N; C(
    CCN)C[C@H](C(=O)O)N    		 D-LYSINE
    17584
    DLZ
    ZINC000004096380    		 14 C13 H18 N4 O6 InChI=1S/C13H18N4O6/c1-5-
    6(2)17(3-7(19)10(21)8(20)
    4-18)11-9(14-5)12(22)16-1
    3(23)15-11/h7-8,10,18-21H
    ,3-4H2,1-2H3,(H,16,22,23)
    /t7-,8+,10-/m0/s1;
    SXDXRJZUAJBNFL-XKSSXDPKSA-N    		 O=C2N=C1N(C(=C(N=C1C(=O)N2)C)C)CC(O)C(O)
    C(O)CO; CC1=C(N(C2=NC(=O)NC(=O)C2=N1)C[C
    @@H]([C@@H]([C@@H](CO)O)O)O)C; CC1=C(C)N
    (C[CH](O)[CH](O)[CH](O)CO)C2=NC(=O)NC(=O
    )C2=N1; CC1=C(N(C2=NC(=O)NC(=O)C2=N1)CC(
    C(C(CO)O)O)O)C; CC1=C(C)N(C[C@H](O)[C@H]
    (O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1    		 1-deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol;
    6,7-dimethyl-8-(1'-D-ribityl) lumazine
    17585
    DM0
    ZINC000005957583    		 0 C10 H22 N2 O2 InChI=1S/C10H22N2O2/c1-11
    (2)8-6-5-7-9(10(13)14)12(
    3)4/h9H,5-8H2,1-4H3,(H,13
    ,14)/t9-/m0/s1;
    HNWHSCYWLXEVJP-VIFPVBQESA-N    		 CN(C)CCCC[C@@H](C(=O)O)N(C)C; CN(C)CCCCC
    (C(=O)O)N(C)C; O=C(O)C(N(C)C)CCCCN(C)C;
    CN(C)CCCC[CH](N(C)C)C(O)=O; CN(C)CCCC[C@
    H](N(C)C)C(O)=O    		 N~2~,N~2~,N~6~,N~6~-tetramethyl-L-lysine
    17586
    DM1
    CHEMBL178
    DB00694
    ZINC000003917708    		 9 C27 H29 N O10 InChI=1S/C27H29NO10/c1-10
    -22(30)14(28)7-17(37-10)3
    8-16-9-27(35,11(2)29)8-13
    -19(16)26(34)21-20(24(13)
    32)23(31)12-5-4-6-15(36-3
    )18(12)25(21)33/h4-6,10,1
    4,16-17,22,30,32,34-35H,7
    -9,28H2,1-3H3/t10-,14-,16
    -,17-,22+,27-/m0/s1;
    STQGQHZAVUOBTE-VGBVRHCVSA-N    		 O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)C
    C(O)(C(=O)C)CC5OC4OC(C(O)C(N)C4)C; CC1C(
    C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc
    (c5C4=O)OC)O)(C(=O)C)O)N)O; COc1cccc2C(=
    O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](
    N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(
    C)=O; C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@
    H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C
    4=O)OC)O)(C(=O)C)O)N)O; COc1cccc2C(=O)c3
    c(O)c4C[C](O)(C[CH](O[CH]5C[CH](N)[CH](O
    )[CH](C)O5)c4c(O)c3C(=O)c12)C(C)=O    		 DAUNOMYCIN;
    DAUNORUBICIN
    17587
    DM2
    CHEMBL53463
    DB00997
    ZINC000003918087    		 18 C27 H29 N O11 InChI=1S/C27H29NO11/c1-10
    -22(31)13(28)6-17(38-10)3
    9-15-8-27(36,16(30)9-29)7
    -12-19(15)26(35)21-20(24(
    12)33)23(32)11-4-3-5-14(3
    7-2)18(11)25(21)34/h3-5,1
    0,13,15,17,22,29,31,33,35
    -36H,6-9,28H2,1-2H3/t10-,
    13-,15-,17-,22+,27-/m0/s1;
    AOJJSUZBOXZQNB-TZSSRYMLSA-N    		 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[
    C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c
    3C(=O)c12)C(=O)CO; CC1C(C(CC(O1)OC2CC(Cc
    3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(
    =O)CO)O)N)O; O=C2c1c(O)c5c(c(O)c1C(=O)c3
    cccc(OC)c23)CC(O)(C(=O)CO)CC5OC4OC(C(O)C
    (N)C4)C; C[C@H]1[C@H]([C@H](C[C@@H](O1)O
    [C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(
    c5C4=O)OC)O)(C(=O)CO)O)N)O; COc1cccc2C(=
    O)c3c(O)c4C[C](O)(C[CH](O[CH]5C[CH](N)[C
    H](O)[CH](C)O5)c4c(O)c3C(=O)c12)C(=O)CO    		 DOXORUBICIN;
    ADRIAMYCIN
    17588
    DM3
    ZINC000058661120    		 0 C27 H29 N O9 InChI=1S/C27H29NO9/c1-11-
    23(30)16(28)8-19(36-11)37
    -18-10-27(34,12(2)29)9-13
    -7-15-22(25(32)20(13)18)2
    6(33)21-14(24(15)31)5-4-6
    -17(21)35-3/h4-7,11,16,18
    -19,23,30,32,34H,8-10,28H
    2,1-3H3/t11-,16-,18-,19-,
    23+,27-/m0/s1;
    ZCLQMQOBRBUQOR-GRRPPOEGSA-N    		 COc1cccc2C(=O)c3cc4C[C](O)(C[CH](O[CH]5C
    [CH](N)[CH](O)[CH](C)O5)c4c(O)c3C(=O)c12
    )C(C)=O; CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c
    3)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)C)O)N)O;
    COc1cccc2C(=O)c3cc4C[C@](O)(C[C@H](O[C@
    H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C
    (=O)c12)C(C)=O; C[C@H]1[C@H]([C@H](C[C@@
    H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3)C(=O)c
    5cccc(c5C4=O)OC)O)(C(=O)C)O)N)O; O=C2c1c
    c5c(c(O)c1C(=O)c3c2cccc3OC)C(OC4OC(C(O)C
    (N)C4)C)CC(O)(C(=O)C)C5    		 6-DEOXYDAUNOMYCIN
    17589
    DM4
    ZINC000058632428    		 0 C26 H27 N O10 InChI=1S/C26H27NO10/c1-10
    -22(31)14(27)6-18(36-10)3
    7-16-8-26(35,17(30)9-28)7
    -11-5-13-21(24(33)19(11)1
    6)25(34)20-12(23(13)32)3-
    2-4-15(20)29/h2-5,10,14,1
    6,18,22,28-29,31,33,35H,6
    -9,27H2,1H3/t10-,14-,16-,
    18-,22+,26-/m0/s1;
    ROILTUODAPUWLG-NRFWZUBKSA-N    		 C[CH]1O[CH](C[CH](N)[CH]1O)O[CH]2C[C](O)
    (Cc3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)C(
    =O)CO; C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C
    @H]2C[C@@](Cc3c2c(c4c(c3)C(=O)c5cccc(c5C
    4=O)O)O)(C(=O)CO)O)N)O; CC1C(C(CC(O1)OC2
    CC(Cc3c2c(c4c(c3)C(=O)c5cccc(c5C4=O)O)O)
    (C(=O)CO)O)N)O; C[C@@H]1O[C@H](C[C@H](N)
    [C@@H]1O)O[C@H]2C[C@@](O)(Cc3cc4C(=O)c5c
    ccc(O)c5C(=O)c4c(O)c23)C(=O)CO; O=C2c1cc
    5c(c(O)c1C(=O)c3c2cccc3O)C(OC4OC(C(O)C(N
    )C4)C)CC(O)(C(=O)CO)C5    		 1-O-DEMETHYL-6-DEOXYDOXORUBICIN
    17590
    DM5
    CHEMBL1117
    DB01177
    ZINC000003920266    		 5 C26 H27 N O9 InChI=1S/C26H27NO9/c1-10-
    21(29)15(27)7-17(35-10)36
    -16-9-26(34,11(2)28)8-14-
    18(16)25(33)20-19(24(14)3
    2)22(30)12-5-3-4-6-13(12)
    23(20)31/h3-6,10,15-17,21
    ,29,32-34H,7-9,27H2,1-2H3
    /t10-,15-,16-,17-,21+,26-
    /m0/s1;
    XDXDZDZNSLXDNA-TZNDIEGXSA-N    		 CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c
    5ccccc5C4=O)O)(C(=O)C)O)N)O; C[C@H]1[C@H
    ]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(
    c4c(c3O)C(=O)c5ccccc5C4=O)O)(C(=O)C)O)N)
    O; C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@
    H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)
    c4c(O)c23)C(C)=O; O=C2c1c(O)c5c(c(O)c1C(
    =O)c3ccccc23)CC(O)(C(=O)C)CC5OC4OC(C(O)C
    (N)C4)C; C[CH]1O[CH](C[CH](N)[CH]1O)O[CH
    ]2C[C](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c
    (O)c23)C(C)=O    		 IDARUBICIN;
    4-DEMETHOXY-DAUNORUBICIN
    17591
    DM6    		 0 C27 H30 N O11 InChI=1S/C27H29NO11/c1-10
    -22(31)13(28)6-17(38-10)3
    9-15-8-27(36,16(30)9-29)7
    -12-19(15)26(35)21-20(24(
    12)33)23(32)11-4-3-5-14(3
    7-2)18(11)25(21)34/h3-5,1
    0,13,15,17,22,29,31,33,35
    -36H,6-9,28H2,1-2H3/p+1/t
    10-,13-,15-,17-,22-,27-/m
    0/s1;
    AOJJSUZBOXZQNB-VTZDEGQISA-O    		 O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)C
    C(O)(C(=O)CO)CC5OC4OC(C(O)C(C4)[NH3+])C;
    CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)
    c5cccc(c5C4=O)OC)O)(C(=O)CO)O)[NH3+])O;
    COc1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH
    ]5C[CH]([NH3+])[CH](O)[CH](C)O5)c4c(O)c3
    C(=O)c12)C(=O)CO; C[C@H]1[C@@H]([C@H](C[
    C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(
    =O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)[NH3+])
    O; COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H]
    (O[C@H]5C[C@H]([NH3+])[C@@H](O)[C@H](C)O
    5)c4c(O)c3C(=O)c12)C(=O)CO    		 4'-EPIDOXORUBICIN;
    4'-EPIADRIAMYCIN
    17592
    DM7    		 0 C27 H29 I N O10 InChI=1S/C27H28INO10/c1-1
    0-22(28)13(29)6-17(38-10)
    39-15-8-27(36,16(31)9-30)
    7-12-19(15)26(35)21-20(24
    (12)33)23(32)11-4-3-5-14(
    37-2)18(11)25(21)34/h3-5,
    10,13,15,17,22,30,33,35-3
    6H,6-9,29H2,1-2H3/p+1/t10
    -,13-,15-,17-,22+,27-/m0/
    s1;
    PDQGEKGUTOTUNV-TZSSRYMLSA-O    		 CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c
    5cccc(c5C4=O)OC)O)(C(=O)CO)O)[NH3+])I; O
    =C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)CC
    (O)(C(=O)CO)CC5OC4OC(C(I)C(C4)[NH3+])C;
    COc1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH
    ]5C[CH]([NH3+])[CH](I)[CH](C)O5)c4c(O)c3
    C(=O)c12)C(=O)CO; C[C@H]1[C@H]([C@H](C[C
    @@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=
    O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)[NH3+])I
    ; COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](
    O[C@H]5C[C@H]([NH3+])[C@H](I)[C@H](C)O5)
    c4c(O)c3C(=O)c12)C(=O)CO    		 4'-DEOXY-4'-IODODOXORUBICIN;
    4'-DEOXY-4'-IODOADRIAMYCIN
    17593
    DM8
    ZINC000058661191    		 0 C27 H28 Br N O10 InChI=1S/C27H28BrNO10/c1-
    9-21(31)20(29)19(28)26(38
    -9)39-14-8-27(36,10(2)30)
    7-12-16(14)25(35)18-17(23
    (12)33)22(32)11-5-4-6-13(
    37-3)15(11)24(18)34/h4-6,
    9,14,19-21,26,31,33,35-36
    H,7-8,29H2,1-3H3/t9-,14-,
    19+,20-,21-,26-,27-/m0/s1;
    RNTSDANIDLGPLQ-VQBVCDDFSA-N    		 COc1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH
    ]5O[CH](C)[CH](O)[CH](N)[CH]5Br)c4c(O)c3
    C(=O)c12)C(C)=O; O=C2c1c(O)c5c(c(O)c1C(=
    O)c3cccc(OC)c23)CC(O)(C(=O)C)CC5OC4OC(C(
    O)C(N)C4Br)C; C[C@H]1[C@@H]([C@H]([C@H](
    [C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C
    (=O)c5cccc(c5C4=O)OC)O)(C(=O)C)O)Br)N)O;
    COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O
    [C@@H]5O[C@@H](C)[C@H](O)[C@@H](N)[C@H]5
    Br)c4c(O)c3C(=O)c12)C(C)=O; CC1C(C(C(C(O
    1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=
    O)OC)O)(C(=O)C)O)Br)N)O    		 2'-BROMO-4'-EPIDAUNORUBICIN;
    WP401;
    DAUNOMYCIN DERIVATIVE;
    DAUNORUBICIN DERIVATIVE
    17594
    DM9
    ZINC000058649889    		 0 C31 H39 N O12 InChI=1S/C31H39NO12/c1-14
    -26(35)18(32(13-33)8-9-41
    -3)10-21(43-14)44-20-12-3
    1(40,15(2)34)11-17-23(20)
    30(39)25-24(28(17)37)27(3
    6)16-6-5-7-19(42-4)22(16)
    29(25)38/h5-7,14,18,20-21
    ,26,33,35-40H,8-13H2,1-4H
    3/t14-,18-,20-,21-,26+,31
    -/m0/s1;
    IURHBLXSEHXXFF-XGGCRALDSA-N    		 COCCN(CO)[C@H]1C[C@@H](O[C@@H](C)[C@H]1O
    )O[C@H]2C[C@@](O)(Cc3c(O)c4c(O)c5cccc(OC
    )c5c(O)c4c(O)c23)C(C)=O; COCCN(CO)[CH]1C
    [CH](O[CH](C)[CH]1O)O[CH]2C[C](O)(Cc3c(O
    )c4c(O)c5cccc(OC)c5c(O)c4c(O)c23)C(C)=O;
    C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[
    C@@](Cc3c2c(c4c(c3O)c(c5cccc(c5c4O)OC)O)
    O)(C(=O)C)O)[N@@](CCOC)CO)O; CC1C(C(CC(O
    1)OC2CC(Cc3c2c(c4c(c3O)c(c5cccc(c5c4O)OC
    )O)O)(C(=O)C)O)N(CCOC)CO)O; O=C(C)C5(O)C
    C(OC1OC(C(O)C(N(CCOC)CO)C1)C)c4c(O)c3c(O
    )c2c(OC)cccc2c(O)c3c(O)c4C5    		 N-HYDROXYMETHYL-N-(2-METHOXYETHYL)-DAUNOMYCIN
    17595
    DMA
    CHEMBL343480
    DB01785
    ZINC000008215740    		 107 C5 H12 O7 P2 InChI=1S/C5H12O7P2/c1-5(2
    )3-4-11-14(9,10)12-13(6,7
    )8/h3H,4H2,1-2H3,(H,9,10)
    (H2,6,7,8);
    CBIDRCWHNCKSTO-UHFFFAOYSA-N    		 CC(=CCOP(=O)(O)OP(=O)(O)O)C; O=P(OP(=O)(
    OC/C=C(/C)C)O)(O)O; CC(=CCO[P@@](=O)(O)O
    P(=O)(O)O)C; CC(C)=CCO[P@](O)(=O)O[P](O)
    (O)=O; CC(C)=CCO[P](O)(=O)O[P](O)(O)=O    		 DIMETHYLALLYL DIPHOSPHATE
    17596
    DMB
    DB07667
    ZINC000005067020    		 2 C15 H14 N2 O3 InChI=1S/C15H14N2O3/c1-9-
    7-11(8-10(2)14(9)18)16-17
    -13-6-4-3-5-12(13)15(19)2
    0/h3-8,18H,1-2H3,(H,19,20
    )/b17-16+;
    ZMDQWZFZPGJFPM-WUKNDPDISA-N    		 Cc1cc(cc(c1O)C)N=Nc2ccccc2C(=O)O; O=C(O)
    c2ccccc2/N=N/c1cc(c(O)c(c1)C)C; Cc1cc(cc
    (C)c1O)N=Nc2ccccc2C(O)=O    		 2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
    17597
    DMC
    DB07668    		 1 C14 H19 N O3 InChI=1S/C14H19NO3/c1-4-1
    5(5-2)12-7-6-11(13(16)9-1
    2)8-10(3)14(17)18/h6-9,16
    H,4-5H2,1-3H3,(H,17,18)/b
    10-8+;
    JAEWDFYDSACHDN-CSKARUKUSA-N    		 CCN(CC)c1ccc(C=C(C)C(O)=O)c(O)c1; CCN(CC
    )c1ccc(/C=C(C)/C(O)=O)c(O)c1; CCN(CC)c1c
    cc(c(c1)O)\C=C(/C)\C(=O)O; O=C(O)/C(=C/c
    1ccc(cc1O)N(CC)CC)C; CCN(CC)c1ccc(c(c1)O
    )C=C(C)C(=O)O    		 3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-2-METHYL-PROPIONIC ACID;
    PARA-DIETHYLAMINO-O-HYDROXY-ALPHA-METHYL CINNAMIC ACID
    17598
    DMD
    CHEMBL351132
    DB02591
    ZINC000000388593    		 10 C9 H10 N2 InChI=1S/C9H10N2/c1-6-3-8
    -9(4-7(6)2)11-5-10-8/h3-5
    H,1-2H3,(H,10,11);
    LJUQGASMPRMWIW-UHFFFAOYSA-N    		 n2c1cc(c(cc1nc2)C)C; Cc1cc2[nH]cnc2cc1C;
    Cc1cc2c(cc1C)nc[nH]2    		 5,6-DIMETHYLBENZIMIDAZOLE
    17599
    DME
    CHEMBL1190
    DB01245
    ZINC000001532339    		 11 C16 H38 N2 InChI=1S/C16H38N2/c1-17(2
    ,3)15-13-11-9-7-8-10-12-1
    4-16-18(4,5)6/h7-16H2,1-6
    H3/q+2;
    MTCUAOILFDZKCO-UHFFFAOYSA-N    		 C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C; C(CCCC
    [N+](C)(C)C)CCCCC[N+](C)(C)C    		 DECAMETHONIUM ION
    17600
    DMF
    CHEMBL268291
    DB01844
    ZINC000000901648    		 8 C3 H7 N O InChI=1S/C3H7NO/c1-4(2)3-
    5/h3H,1-2H3;
    ZMXDDKWLCZADIW-UHFFFAOYSA-N    		 CN(C)C=O; O=CN(C)C DIMETHYLFORMAMIDE
    Reference:
    • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
    • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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