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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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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    19801
    BJ2
    CHEMBL4068536    		 11 C18 H28 N4 O8 InChI=1S/C18H28N4O8/c1-9(
    15(25)22-7-3-5-12(22)17(2
    7)28)20-14(18(29)30)11-4-
    2-6-21(11)16(26)10(19)8-1
    3(23)24/h9-12,14,20H,2-8,
    19H2,1H3,(H,23,24)(H,27,2
    8)(H,29,30)/t9-,10-,11-,1
    2-,14-/m0/s1;
    AEFOOLCGQAWEBH-JNLQPACOSA-N    		 C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H]([
    C@@H]2CCCN2C(=O)[C@H](CC(=O)O)N)C(=O)O;
    C[C@H](N[C@@H]([C@@H]1CCCN1C(=O)[C@@H](N
    )CC(O)=O)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O;
    CC(C(=O)N1CCCC1C(=O)O)NC(C2CCCN2C(=O)C(C
    C(=O)O)N)C(=O)O; C[CH](N[CH]([CH]1CCCN1C
    (=O)[CH](N)CC(O)=O)C(O)=O)C(=O)N2CCC[CH]
    2C(O)=O    		 (2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
    19802
    BJ3    		 2 C62 H84 N11 O9 P S InChI=1S/C62H84N11O9PS/c6
    3-61(64)66-36-20-34-56(83
    (80,81-45-25-10-3-11-26-4
    5)82-46-27-12-4-13-28-46)
    72-60(78)51(39-44-40-67-4
    8-30-16-15-29-47(44)48)70
    -59(77)50(38-43-23-8-2-9-
    24-43)69-58(76)49(37-42-2
    1-6-1-7-22-42)68-55(75)33
    -14-5-19-35-65-54(74)32-1
    8-17-31-53-57-52(41-84-53
    )71-62(79)73-57/h1,3-4,6-
    7,10-13,15-16,21-22,25-30
    ,43-44,49-53,56-57,67H,2,
    5,8-9,14,17-20,23-24,31-4
    1H2,(H,65,74)(H,68,75)(H,
    69,76)(H,70,77)(H,72,78)(
    H4,63,64,66)(H2,71,73,79)
    /t44-,49-,50+,51+,52?,53?
    ,56-,57?/m1/s1;
    LQPBNVJSYRBAJH-ADPDYCRISA-N    		 NC(=N)NCCC[CH](NC(=O)[CH](C[CH]1CNc2cccc
    c12)NC(=O)[CH](CC3CCCCC3)NC(=O)[CH](Cc4c
    cccc4)NC(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)N
    C56)[P](=O)(Oc7ccccc7)Oc8ccccc8; NC(=N)N
    CCC[C@H](NC(=O)[C@H](C[C@@H]1CNc2ccccc12
    )NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@@H](Cc4c
    cccc4)NC(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)N
    C56)[P](=O)(Oc7ccccc7)Oc8ccccc8; c1ccc(c
    c1)CC(C(=O)NC(CC2CCCCC2)C(=O)NC(CC3CNc4c
    3cccc4)C(=O)NC(CCCNC(=N)N)P(=O)(Oc5ccccc
    5)Oc6ccccc6)NC(=O)CCCCCNC(=O)CCCCC7C8C(C
    S7)NC(=O)N8; [H]/N=C(\N)/NCCC[C@H](NC(=O
    )[C@H](C[C@@H]1CNc2c1cccc2)NC(=O)[C@H](C
    C3CCCCC3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)CC
    CCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6)P(=O)(Oc
    7ccccc7)Oc8ccccc8    		 ~{N}-[(2~{R})-1-[[(2~{S})-1-[[(2~{S})-1-[[(1~{R})-4-carbamimidamido-1-diphenoxyphosphoryl-butyl]amino]-3-[(3~{S})-2,3-dihydro-1~{H}-indol-3-yl]-1-oxidanylidene-propan-2-yl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-6-[5-[(4~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide
    19803
    BJ4
    CHEMBL3827329
    ZINC000039343284    		 2 C16 H14 N2 O2 InChI=1S/C16H14N2O2/c1-10
    -6-8-11(9-7-10)15-17-14-1
    2(16(19)18-15)4-3-5-13(14
    )20-2/h3-9H,1-2H3,(H,17,1
    8,19);
    JKCKQJATUNERKN-UHFFFAOYSA-N    		 Cc1ccc(cc1)C2=Nc3c(cccc3OC)C(=O)N2; COc1
    cccc2C(=O)NC(=Nc12)c3ccc(C)cc3    		 8-methoxy-2-(4-methylphenyl)-3,4-dihydroquinazolin-4-one
    19804
    BJ5    		 1 C25 H45 Fe N6 O8 InChI=1S/C25H45N6O8.Fe/c1
    -21(32)29(37)18-9-3-6-16-
    27-22(33)12-14-25(36)31(3
    9)20-10-4-7-17-28-23(34)1
    1-13-24(35)30(38)19-8-2-5
    -15-26;/h2-20,26H2,1H3,(H
    ,27,33)(H,28,34);/q-3;+3;
    SRMBQCVUAVULDJ-UHFFFAOYSA-N    		 CC(=O)[N@]1CCCCCNC(=O)CCC(=O)[N@@]2CCCCC
    NC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2; CC1=O
    [Fe]2345O=C(CCC(=O)NCCCCCN1O2)N(O3)CCCCC
    NC(=O)CCC(=O4)N(O5)CCCCCN; CC(=O)[N]1CCC
    CCNC(=O)CCC(=O)[N]2CCCCCNC(=O)CCC(=O)N(C
    CCCCN)O[Fe](O1)O2    		 desferrioxamine B
    19805
    BJ6
    CHEMBL1071
    DB00991
    ZINC000049643479    		 2 C18 H15 N O3 InChI=1S/C18H15NO3/c20-16
    (21)12-11-15-19-17(13-7-3
    -1-4-8-13)18(22-15)14-9-5
    -2-6-10-14/h1-10H,11-12H2
    ,(H,20,21);
    OFPXSFXSNFPTHF-UHFFFAOYSA-N    		 c1ccc(cc1)c2c(oc(n2)CCC(=O)O)c3ccccc3; O
    C(=O)CCc1oc(c2ccccc2)c(n1)c3ccccc3    		 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid
    19806
    BJ8    		 19 Fe8 S9 InChI=1S/8Fe.9S;
    CSVVAMDLRWBOEA-UHFFFAOYSA-N    		 S1[Fe]S[Fe]1.S2[Fe]S[Fe]2.S3[Fe]S[Fe]3S[
    Fe]4S[Fe]S4; S([Fe]12[S]3[Fe]4[S]1[Fe]5[
    S]4[Fe]3[S]25)[Fe]67[S]8[Fe]9[S]6[Fe]1[S
    ]9[Fe]8[S]71    		 Double cubane cluster
    19807
    BJ9
    CHEMBL2424872
    ZINC000027729171    		 2 C17 H23 N5 O14 InChI=1S/C17H23N5O14/c18-
    5(7(24)4(23)2-35-16(19)33
    )12(28)20-6(15(31)32)10-8
    (25)9(26)13(36-10)22-1-3(
    14(29)30)11(27)21-17(22)3
    4/h1,4-10,13,23-26H,2,18H
    2,(H2,19,33)(H,20,28)(H,2
    9,30)(H,31,32)(H,21,27,34
    )/t4-,5-,6-,7+,8-,9+,10+,
    13+/m0/s1;
    JPFWJDMDPLEUBD-ITJAGOAWSA-N    		 C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C
    @H](O2)[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](
    [C@H](COC(=O)N)O)O)N)O)O)C(=O)O; N[CH]([
    CH](O)[CH](O)COC(N)=O)C(=O)N[CH]([CH]1O[
    CH]([CH](O)[CH]1O)N2C=C(C(O)=O)C(=O)NC2=
    O)C(O)=O; NC(=O)OCC(O)C(O)C(N)C(=O)NC(C1
    OC(N2C=C(C(=O)NC2=O)C(=O)O)C(O)C1O)C(=O)
    O; C1=C(C(=O)NC(=O)N1C2C(C(C(O2)C(C(=O)O
    )NC(=O)C(C(C(COC(=O)N)O)O)N)O)O)C(=O)O;
    N[C@@H]([C@H](O)[C@@H](O)COC(N)=O)C(=O)N
    [C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C
    =C(C(O)=O)C(=O)NC2=O)C(O)=O    		 1-{(2R,3R,4S,5R)-5-[(S)-{[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanoyl]amino}(carboxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (non-preferred name);
    Polyoxin d
    19808
    BJA
    CHEMBL1229259
    ZINC000058548617    		 1 C26 H36 N8 O4 S InChI=1S/C26H36N8O4S/c27-
    23(28)20-12-10-18(11-13-2
    0)16-32-24(35)22-9-5-15-3
    4(22)25(36)21(8-4-14-31-2
    6(29)30)33-39(37,38)17-19
    -6-2-1-3-7-19/h1-3,6-7,10
    -13,21-22,33H,4-5,8-9,14-
    17H2,(H3,27,28)(H,32,35)(
    H4,29,30,31)/t21-,22+/m1/
    s1;
    QKFCYPKTTJCUSZ-YADHBBJMSA-N    		 c1ccc(cc1)CS(=O)(=O)NC(CCCNC(=N)N)C(=O)N
    2CCCC2C(=O)NCc3ccc(cc3)C(=N)N; O=C(NCc1c
    cc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O)C
    c2ccccc2)CCCNC(=[N@H])N)CCC3; NC(=N)NCCC
    [C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[
    C@H]2C(=O)NCc3ccc(cc3)C(N)=N; [H]/N=C(/c
    1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](
    CCCN/C(=N/[H])/N)NS(=O)(=O)Cc3ccccc3)\N;
    NC(=N)NCCC[CH](N[S](=O)(=O)Cc1ccccc1)C(
    =O)N2CCC[CH]2C(=O)NCc3ccc(cc3)C(N)=N    		 (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-guanidino-pentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
    19809
    BJB
    CHEMBL4091374
    DB14801    		 5 C19 H15 Cl N2 O4 S2 InChI=1S/C19H15ClN2O4S2/c
    20-13-4-7-17-12(8-13)9-14
    (2-1-3-19(23)24)22(17)28(
    25,26)15-5-6-16-18(10-15)
    27-11-21-16/h4-11H,1-3H2,
    (H,23,24);
    OQDQIFQRNZIEEJ-UHFFFAOYSA-N    		 OC(=O)CCCc1cc2cc(Cl)ccc2n1[S](=O)(=O)c3c
    cc4ncsc4c3; c1cc2c(cc1S(=O)(=O)n3c4ccc(c
    c4cc3CCCC(=O)O)Cl)scn2    		 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloro-indol-2-yl]butanoic acid
    19810
    BJC
    ZINC000044460281    		 3 C35 H51 N3 O3 InChI=1S/C35H51N3O3/c1-25
    (2)28-15-10-14-27(20-28)2
    3-36-24-32(39)31(21-26-12
    -6-5-7-13-26)37-34(41)29-
    16-11-17-30(22-29)35(3,4)
    38-19-9-8-18-33(38)40/h5-
    7,10,12-15,20,25,29-32,36
    ,39H,8-9,11,16-19,21-24H2
    ,1-4H3,(H,37,41)/t29-,30+
    ,31+,32-/m1/s1;
    MFPZDLDVZIAMTN-OKDNLZPVSA-N    		 CC(C)c1cccc(CNC[CH](O)[CH](Cc2ccccc2)NC(
    =O)[CH]3CCC[CH](C3)C(C)(C)N4CCCCC4=O)c1;
    CC(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2
    )NC(=O)[C@@H]3CCC[C@@H](C3)C(C)(C)N4CCCC
    C4=O)c1; CC(C)c1cccc(c1)CNC[C@H]([C@H](C
    c2ccccc2)NC(=O)[C@@H]3CCC[C@@H](C3)C(C)(
    C)N4CCCCC4=O)O; CC(C)c1cccc(c1)CNCC(C(Cc
    2ccccc2)NC(=O)C3CCCC(C3)C(C)(C)N4CCCCC4=
    O)O    		 (1R,3S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(1-methylethyl)benzyl]amino}propyl]-3-[1-methyl-1-(2-oxopiperidin-1-yl)ethy l]cyclohexanecarboxamide;
    (1R,3S)-3-[1-Methyl-1-(2-oxo-piperidin-1-yl)-ethyl]-cyclohexanecarboxylic acid [(1S,2R)-1-benzyl-2-hydroxy-3-(3-isopropyl-benzylamino)-propyl]-amide
    19811
    BJD    		 3 C36 H39 Cl2 N5 O3 S InChI=1S/C36H39Cl2N5O3S/c
    1-47(44,45)42-17-14-35-32
    (26-42)36(40-43(35)16-5-1
    5-41-18-20-46-21-19-41)30
    -11-13-33(37)29(23-30)10-
    8-27-9-12-34(38)31(22-27)
    25-39-24-28-6-3-2-4-7-28/
    h2-4,6-7,9,11-13,22-23,39
    H,5,14-21,24-26H2,1H3;
    IZBBHSKSQLPYHT-UHFFFAOYSA-N    		 C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)
    c4ccc(Cl)c(c4)C#Cc5ccc(Cl)c(CNCc6ccccc6)
    c5; CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCOCC3)c
    4ccc(c(c4)C#Cc5ccc(c(c5)CNCc6ccccc6)Cl)C
    l)C1; Clc1c(cc(cc1)C#Cc2c(ccc(c2)c4c3CN(
    S(=O)(=O)C)CCc3n(n4)CCCN5CCOCC5)Cl)CNCc6
    ccccc6    		 N-benzyl-1-{2-chloro-5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine
    19812
    BJE
    ZINC000003956782    		 9 C9 H10 N2 O5 InChI=1S/C9H10N2O5/c12-3-
    4-6(14)7-8(15-4)11-2-1-5(
    13)10-9(11)16-7/h1-2,4,6-
    8,12,14H,3H2/t4-,6-,7-,8-
    /m1/s1;
    UUGITDASWNOAGG-XVFCMESISA-N    		 C1=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)
    OC2=NC1=O; C1=CN2C3C(C(C(O3)CO)O)OC2=NC1
    =O; OC[C@H]1O[C@@H]2[C@H](OC3=NC(=O)C=CN
    23)[C@@H]1O; OC[CH]1O[CH]2[CH](OC3=NC(=O
    )C=CN23)[CH]1O    		 2,2'-Anhydro-(1-beta-D-ribofuranosyl)uracil;
    Anhydrouridine;
    2,2'-ANHYDROURIDINE;
    CYCLOURIDINE
    19813
    BJF    		 0 C14 H25 N3 O3 InChI=1S/C14H25N3O3/c1-8(
    2)5-10(15)13-16-11(6-9(3)
    4)14(20)17(13)7-12(18)19/
    h8-10,20H,5-7,15H2,1-4H3,
    (H,18,19)/t10-/m0/s1;
    ZLWZOWAVQYOHMA-JTQLQIEISA-N    		 CC(C)C[C@H](N)c1nc(CC(C)C)c(O)n1CC(O)=O;
    CC(C)Cc1c(n(c(n1)C(CC(C)C)N)CC(=O)O)O;
    CC(C)Cc1c(n(c(n1)[C@H](CC(C)C)N)CC(=O)O)
    O; CC(C)C[CH](N)c1nc(CC(C)C)c(O)n1CC(O)=
    O; Oc1c(CC(C)C)nc(C(N)CC(C)C)n1CC(O)=O    		 {2-[(1S)-1-amino-3-methylbutyl]-5-hydroxy-4-(2-methylpropyl)-1H-imidazol-1-yl}acetic acid;
    CHROMOPHORE (LEU-LEU-GLY)
    19814
    BJG
    CHEMBL3330121
    ZINC000098208701    		 1 C28 H30 Cl N7 O InChI=1S/C28H30ClN7O/c1-1
    8-4-5-19(29)16-22(18)26-2
    3(27(30)37)17-25(35(26)3)
    24-10-11-31-28(33-24)32-2
    0-6-8-21(9-7-20)36-14-12-
    34(2)13-15-36/h4-11,16-17
    H,12-15H2,1-3H3,(H2,30,37
    )(H,31,32,33);
    GTPKZTQLTICGMS-UHFFFAOYSA-N    		 Clc1cc(c(cc1)C)c2c(C(=O)N)cc(n2C)c3nc(nc
    c3)Nc4ccc(cc4)N5CCN(C)CC5; CN1CCN(CC1)c2
    ccc(Nc3nccc(n3)c4cc(C(N)=O)c(n4C)c5cc(Cl
    )ccc5C)cc2; Cc1ccc(cc1c2c(cc(n2C)c3ccnc(
    n3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N)Cl    		 2-(5-chloro-2-methylphenyl)-1-methyl-5-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1H-pyrrole-3-carboxamide
    19815
    BJH
    DB07464
    ZINC000169748495    		 1 C11 H14 B N O6 InChI=1S/C11H14BNO6/c1-6(
    14)13-9(12(18)19)5-7-3-2-
    4-8(10(7)15)11(16)17/h2-4
    ,9,15,18-19H,5H2,1H3,(H,1
    3,14)(H,16,17)/t9-/m0/s1;
    MSRKDROGGGBNIX-VIFPVBQESA-N    		 CC(=O)N[CH](Cc1cccc(C(O)=O)c1O)B(O)O; B(
    C(Cc1cccc(c1O)C(=O)O)NC(=O)C)(O)O; O=C(O
    )c1cccc(c1O)CC(B(O)O)NC(=O)C; B([C@H](Cc
    1cccc(c1O)C(=O)O)NC(=O)C)(O)O; CC(=O)N[C
    @@H](Cc1cccc(C(O)=O)c1O)B(O)O    		 1(R)-1-ACETAMIDO-2-(3-CARBOXY-2-HYDROXYPHENYL)ETHYL BORONIC ACID
    19816
    BJI
    CHEMBL1231367
    DB02614
    ZINC000169748475    		 1 C11 H14 B N O5 InChI=1S/C11H14BNO5/c1-7(
    14)13-10(12(17)18)6-8-3-2
    -4-9(5-8)11(15)16/h2-5,10
    ,17-18H,6H2,1H3,(H,13,14)
    (H,15,16)/t10-/m0/s1;
    OBZSRKUYUGJGIM-JTQLQIEISA-N    		 CC(=O)N[CH](Cc1cccc(c1)C(O)=O)B(O)O; B(C
    (Cc1cccc(c1)C(=O)O)NC(=O)C)(O)O; CC(=O)N
    [C@@H](Cc1cccc(c1)C(O)=O)B(O)O; B([C@H](
    Cc1cccc(c1)C(=O)O)NC(=O)C)(O)O; O=C(O)c1
    cc(ccc1)CC(NC(=O)C)B(O)O    		 1(R)-1-ACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID
    19817
    BJJ    		 2 C36 H43 Cl2 N5 O3 S InChI=1S/C36H43Cl2N5O3S/c
    1-47(44,45)42-17-14-35-32
    (26-42)36(40-43(35)16-5-1
    5-41-18-20-46-21-19-41)30
    -11-13-33(37)29(23-30)10-
    8-27-9-12-34(38)31(22-27)
    25-39-24-28-6-3-2-4-7-28/
    h2-4,6-7,9,11-13,22-23,39
    H,5,8,10,14-21,24-26H2,1H
    3;
    ZWXXUSFMMWHRMT-UHFFFAOYSA-N    		 CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCOCC3)c4ccc
    (c(c4)CCc5ccc(c(c5)CNCc6ccccc6)Cl)Cl)C1;
    C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1
    )c4ccc(Cl)c(CCc5ccc(Cl)c(CNCc6ccccc6)c5)
    c4; c12CN(CCc1n(nc2c3ccc(Cl)c(c3)CCc4ccc
    (c(c4)CNCc5ccccc5)Cl)CCCN6CCOCC6)S(C)(=O
    )=O    		 N-benzyl-1-{2-chloro-5-[2-(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethyl]phenyl}methanamine
    19818
    BJK    		 1 C8 H12 N O2 InChI=1S/C8H11NO2/c1-11-8
    -3-2-6(5-9)4-7(8)10/h2-4,
    10H,5,9H2,1H3/p+1;
    HJIDMVZCXORAIG-UHFFFAOYSA-O    		 COc1ccc(C[NH3+])cc1O; COc1ccc(cc1O)C[NH3
    +]    		 (4-methoxy-3-oxidanyl-phenyl)methylazanium
    19819
    BJL    		 3 C15 H19 N O7 InChI=1S/C15H19NO7/c1-2-2
    3-15(22)12(18)8-13(19)16-
    11(14(20)21)7-9-3-5-10(17
    )6-4-9/h3-6,11-12,17-18H,
    2,7-8H2,1H3,(H,16,19)(H,2
    0,21)/t11-,12+/m0/s1;
    NGFYRWHZMJJCIF-NWDGAFQWSA-N    		 C(c1ccc(cc1)O)C(C(O)=O)NC(CC(O)C(OCC)=O)
    =O; CCOC(=O)C(CC(=O)NC(Cc1ccc(cc1)O)C(=O
    )O)O; CCOC(=O)[C@H](O)CC(=O)N[C@@H](Cc1c
    cc(O)cc1)C(O)=O; CCOC(=O)[CH](O)CC(=O)N[
    CH](Cc1ccc(O)cc1)C(O)=O; CCOC(=O)[C@@H](
    CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)O    		 N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-tyrosine
    19820
    BJM    		 2 C18 H27 N3 O2 InChI=1S/C18H27N3O2/c19-8
    -13-2-12-3-14(12)21(13)16
    (22)15(20)17-4-10-1-11(5-
    17)7-18(23,6-10)9-17/h8,1
    0-15,19,23H,1-7,9,20H2/t1
    0-,11+,12-,13+,14+,15-,17
    +,18-/m1/s1;
    KMSQNYQXZPWGMJ-YQBUGCKMSA-N    		 C1C2CC2N(C1C=N)C(=O)C(C34CC5CC(C3)CC(C5)
    (C4)O)N; N[C@H](C(=O)N1[C@@H](C[C@@H]2C[
    C@H]12)C=N)C34C[C@H]5C[C@H](CC(O)(C5)C3)
    C4; C1[C@@H]2C[C@@H]2N([C@@H]1C=N)C(=O)[
    C@H](C34C[C@H]5C[C@@H](C3)CC(C5)(C4)O)N;
    N[CH](C(=O)N1[CH](C[CH]2C[CH]12)C=N)C34
    C[CH]5C[CH](CC(O)(C5)C3)C4    		 (2~{S})-2-azanyl-1-[(1~{S},3~{S},5~{S})-3-(iminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(5~{R},7~{S})-3-oxidanyl-1-ad amantyl]ethanone;
    Saxagliptin, bound form
    19821
    BJN    		 0 C7 H11 N2 InChI=1S/C7H10N2/c8-4-3-7
    -2-1-5-9-6-7/h1-2,5-6H,3-
    4,8H2/p+1;
    NAHHNSMHYCLMON-UHFFFAOYSA-O    		 c1cc(cnc1)CC[NH3+]; [NH3+]CCc1cccnc1 2-pyridin-3-ylethylazanium
    19822
    BJO    		 0 C16 H15 N3 O6 InChI=1S/C16H15N3O6/c17-1
    1(5-6-13(21)22)15-18-12(1
    6(25)19(15)8-14(23)24)7-9
    -1-3-10(20)4-2-9/h1-4,7H,
    5-6,8,17H2,(H,21,22)(H,23
    ,24)/b15-11-;
    XGBHJLIZOKMMSK-PTNGSMBKSA-N    		 C1=CC(=O)C=CC1=CC2=NC(=C(CCC(=O)O)N)N(C2
    =O)CC(=O)O; NC(CCC(O)=O)=C1N=C(C=C2C=CC(
    =O)C=C2)C(=O)N1CC(O)=O; C1=CC(=O)C=CC1=C
    C2=N/C(=C(\CCC(=O)O)/N)/N(C2=O)CC(=O)O;
    NC(/CCC(O)=O)=C1/N=C(C=C2C=CC(=O)C=C2)C(
    =O)N1CC(O)=O; O=C(CC\C(=C2/N=C(\C=C1/C=C
    C(C=C1)=O)C(=O)N2CC(=O)O)N)O    		 (4Z)-4-amino-4-{1-(carboxymethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-1,5-dihydro-2H-imidazol-2-ylidene}butanoic acid;
    CHROMOPHORE (GLU-TYR-GLY)
    19823
    BJP
    DB07466
    ZINC000169748496    		 1 C17 H18 B N O5 InChI=1S/C17H18BNO5/c20-1
    6(11-12-5-2-1-3-6-12)19-1
    5(18(23)24)10-13-7-4-8-14
    (9-13)17(21)22/h1-9,15,23
    -24H,10-11H2,(H,19,20)(H,
    21,22)/t15-/m0/s1;
    ZAHVYMBTUDWUAX-HNNXBMFYSA-N    		 B(C(Cc1cccc(c1)C(=O)O)NC(=O)Cc2ccccc2)(O
    )O; OB(O)[CH](Cc1cccc(c1)C(O)=O)NC(=O)Cc
    2ccccc2; O=C(O)c1cc(ccc1)CC(NC(=O)Cc2ccc
    cc2)B(O)O; OB(O)[C@H](Cc1cccc(c1)C(O)=O)
    NC(=O)Cc2ccccc2; B([C@H](Cc1cccc(c1)C(=O
    )O)NC(=O)Cc2ccccc2)(O)O    		 (1R)-2-PHENYLACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID
    19824
    BJQ    		 0 C10 H14 N O2 InChI=1S/C10H13NO2/c1-13-
    10(12)9(11)7-8-5-3-2-4-6-
    8/h2-6,9H,7,11H2,1H3/p+1/
    t9-/m0/s1;
    VSDUZFOSJDMAFZ-VIFPVBQESA-O    		 COC(=O)[CH]([NH3+])Cc1ccccc1; COC(=O)[C@
    H](Cc1ccccc1)[NH3+]; COC(=O)C(Cc1ccccc1)
    [NH3+]; COC(=O)[C@@H]([NH3+])Cc1ccccc1    		 [(2~{S})-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]azanium
    19825
    BJR
    ZINC000032792138    		 2 C42 H85 N O8 P InChI=1S/C42H84NO8P/c1-6-
    8-10-12-14-16-18-20-21-23
    -25-27-29-31-33-35-42(45)
    51-40(39-50-52(46,47)49-3
    7-36-43(3,4)5)38-48-41(44
    )34-32-30-28-26-24-22-19-
    17-15-13-11-9-7-2/h40H,6-
    39H2,1-5H3/p+1/t40-/m1/s1;
    PZNPLUBHRSSFHT-RRHRGVEJSA-O    		 CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC
    CCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C; O(
    C(COP(=O)(O)OCC[N+](C)(C)C)COC(=O)CCCCCC
    CCCCCCCCC)C(CCCCCCCCCCCCCCCCC)=O; CCCCCC
    CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC
    CCCCC)CO[P](O)(=O)OCC[N+](C)(C)C; CCCCCC
    CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC
    C)COP(=O)(O)OCC[N+](C)(C)C; CCCCCCCCCCCC
    CCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCCCCC)C
    O[P](O)(=O)OCC[N+](C)(C)C    		 (4S,7R)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-3,5,8-trioxa-4lambda~5~-phosphahexacosan-1-aminium
    19826
    BJS    		 5 C38 H40 Cl2 N6 O3 InChI=1S/C38H40Cl2N6O3/c1
    -26-25-49-19-18-44(26)15-
    5-16-46-35-14-17-45(38(48
    )37(41)47)24-32(35)36(43-
    46)30-11-13-33(39)29(21-3
    0)10-8-27-9-12-34(40)31(2
    0-27)23-42-22-28-6-3-2-4-
    7-28/h2-4,6-7,9,11-13,20-
    21,26,42H,5,14-19,22-25H2
    ,1H3,(H2,41,47)/t26-/m0/s
    1;
    CIONECARUUEYBQ-SANMLTNESA-N    		 CC1COCCN1CCCn2c3c(c(n2)c4ccc(c(c4)C#Cc5c
    cc(c(c5)CNCc6ccccc6)Cl)Cl)CN(CC3)C(=O)C(
    =O)N; C[CH]1COCCN1CCCn2nc(c3ccc(Cl)c(c3)
    C#Cc4ccc(Cl)c(CNCc5ccccc5)c4)c6CN(CCc26)
    C(=O)C(N)=O; C[C@H]1COCCN1CCCn2c3c(c(n2)
    c4ccc(c(c4)C#Cc5ccc(c(c5)CNCc6ccccc6)Cl)
    Cl)CN(CC3)C(=O)C(=O)N; C[C@H]1COCCN1CCCn
    2nc(c3ccc(Cl)c(c3)C#Cc4ccc(Cl)c(CNCc5ccc
    cc5)c4)c6CN(CCc26)C(=O)C(N)=O; C(CCn2c1c
    (CN(C(C(=O)N)=O)CC1)c(n2)c3cc(c(cc3)Cl)C
    #Cc4ccc(c(c4)CNCc5ccccc5)Cl)N6CCOCC6C    		 2-(3-[3-({3-[(benzylamino)methyl]-4-chlorophenyl}ethynyl)-4-chlorophenyl]-1-{3-[(3S)-3-methylmorpholin-4-yl]propyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoacetamide
    19827
    BJT    		 4 C26 H56 O34 P4 InChI=1S/C26H56O34P4/c27-
    1-10(29)19(36)12(31)4-53-
    62(46,47)54-5-14(33)21(38
    )15(34)6-55-63(48,49)57-8
    -16(35)22(39)18(60-26-25(
    42)24(41)23(40)17(2-28)59
    -26)9-58-64(50,51)56-7-13
    (32)20(37)11(30)3-52-61(4
    3,44)45/h10-42H,1-9H2,(H,
    46,47)(H,48,49)(H,50,51)(
    H2,43,44,45)/t10-,11+,12+
    ,13-,14-,15+,16-,17-,18+,
    19-,20+,21-,22-,23-,24+,2
    5-,26-/m0/s1;
    DYIPZANUDJDCKR-AXBQPTFUSA-N    		 C(C1C(C(C(C(O1)OC(COP(=O)(O)OCC(C(C(COP(
    =O)(O)O)O)O)O)C(C(COP(=O)(O)OCC(C(C(COP(
    =O)(O)OCC(C(C(CO)O)O)O)O)O)O)O)O)O)O)O)O
    ; OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)OC[
    CH](O)[CH](O)[CH](O)CO[P](O)(=O)OC[CH](O
    )[CH](O)[CH](CO[P](O)(=O)OC[CH](O)[CH](O
    )[CH](O)CO[P](O)(O)=O)O[CH]1O[CH](CO)[CH
    ](O)[CH](O)[CH]1O; OC[C@H](O)[C@H](O)[C@
    H](O)CO[P](O)(=O)OC[C@H](O)[C@H](O)[C@H]
    (O)CO[P](O)(=O)OC[C@H](O)[C@H](O)[C@@H](
    CO[P](O)(=O)OC[C@H](O)[C@H](O)[C@H](O)CO
    [P](O)(O)=O)O[C@@H]1O[C@@H](CO)[C@H](O)[
    C@@H](O)[C@@H]1O; C([C@H]1[C@@H]([C@H]([
    C@@H]([C@@H](O1)O[C@H](COP(=O)(O)OC[C@@H
    ]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)[C@H](
    [C@H](COP(=O)(O)OC[C@H]([C@H]([C@H](COP(
    =O)(O)OC[C@H]([C@H]([C@H](CO)O)O)O)O)O)O
    )O)O)O)O)O)O    		 [(2~{R},3~{S},4~{S})-2-[(2~{S},3~{S},4~{R},5~{R},6~{S})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)-5-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-pentoxy]phosphoryl]oxy-pentyl] [(2~{S},3~{R},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl] hydrogen phosphate
    19828
    BJU
    CHEMBL4854669
    ZINC000071788297    		 4 C16 H31 N O3 InChI=1S/C16H31NO3/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    15(18)17-14-16(19)20/h2-1
    4H2,1H3,(H,17,18)(H,19,20
    );
    DYUGTPXLDJQBRB-UHFFFAOYSA-N    		 C(CCCC(=O)NCC(O)=O)CCCCCCCCC; CCCCCCCCCC
    CCCC(=O)NCC(=O)O; CCCCCCCCCCCCCC(=O)NCC(
    O)=O    		 N-tetradecanoylglycine
    19829
    BJV    		 1 C37 H42 Cl N5 O4 S InChI=1S/C37H42ClN5O4S/c1
    -46-36-14-10-28(23-32(36)
    26-39-25-29-7-4-3-5-8-29)
    9-11-30-24-31(12-13-34(30
    )38)37-33-27-42(48(2,44)4
    5)18-15-35(33)43(40-37)17
    -6-16-41-19-21-47-22-20-4
    1/h3-5,7-8,10,12-14,23-24
    ,39H,6,15-22,25-27H2,1-2H
    3;
    XDJYRFZPTINNSF-UHFFFAOYSA-N    		 COc1ccc(cc1CNCc2ccccc2)C#Cc3cc(ccc3Cl)c4
    c5c(n(n4)CCCN6CCOCC6)CCN(C5)S(=O)(=O)C;
    COc1ccc(cc1CNCc2ccccc2)C#Cc3cc(ccc3Cl)c4
    nn(CCCN5CCOCC5)c6CCN(Cc46)[S](C)(=O)=O;
    C1CN(CCO1)CCCn5c6c(c(c2ccc(c(c2)C#Cc3ccc
    (c(c3)CNCc4ccccc4)OC)Cl)n5)CN(CC6)S(C)(=
    O)=O    		 N-benzyl-1-{5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]-2-methoxyphenyl}methanamine
    19830
    BJW    		 1 C48 H64 N10 O19 P2 S InChI=1S/C48H64N10O19P2S/
    c1-26(2)55-44(65)32(19-28
    -20-50-30-14-7-6-13-29(28
    )30)56-43(64)31(57-47(66)
    71-21-27-11-4-3-5-12-27)1
    5-8-9-18-54-48(17-10-16-3
    5(59)60)76-40-38(62)34(75
    -46(40)80-48)23-73-79(69,
    70)77-78(67,68)72-22-33-3
    7(61)39(63)45(74-33)58-25
    -53-36-41(49)51-24-52-42(
    36)58/h3-7,11-14,20,24-26
    ,31-34,37-40,45-46,50,54,
    61-63H,8-10,15-19,21-23H2
    ,1-2H3,(H,55,65)(H,56,64)
    (H,57,66)(H,59,60)(H,67,6
    8)(H,69,70)(H2,49,51,52)/
    t31-,32-,33+,34+,37+,38+,
    39+,40+,45+,46+,48+/m0/s1;
    XUCUAEBJCFCJBU-KVSCZEPFSA-N    		 CC(C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O
    )[C@H](CCCCN[C@@]3(O[C@@H]4[C@@H]([C@H](
    O[C@@H]4S3)COP(=O)(O)OP(=O)(O)OC[C@@H]5[
    C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)
    O)CCCC(=O)O)NC(=O)OCc8ccccc8; CC(C)NC(=O
    )[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC
    CN[C@]3(CCCC(O)=O)O[C@@H]4[C@H](O)[C@@H]
    (CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([
    C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)O[C@@H]
    4S3)NC(=O)OCc8ccccc8; CC(C)NC(=O)C(Cc1c[
    nH]c2c1cccc2)NC(=O)C(CCCCNC3(OC4C(C(OC4S
    3)COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7
    c6ncnc7N)O)O)O)CCCC(=O)O)NC(=O)OCc8ccccc
    8; CC(C)NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(
    =O)[CH](CCCCN[C]3(CCCC(O)=O)O[CH]4[CH](O
    )[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH
    ]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)O[CH]4S
    3)NC(=O)OCc8ccccc8    		 4-[(2~{R},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-[[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]amino]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]butanoic acid
    19831
    BJX
    CHEMBL1272
    DB00912
    ZINC000003798537    		 17 C27 H36 N2 O4 InChI=1S/C27H36N2O4/c1-4-
    33-25-17-20(12-13-22(25)2
    7(31)32)18-26(30)28-23(16
    -19(2)3)21-10-6-7-11-24(2
    1)29-14-8-5-9-15-29/h6-7,
    10-13,17,19,23H,4-5,8-9,1
    4-16,18H2,1-3H3,(H,28,30)
    (H,31,32)/t23-/m0/s1;
    FAEKWTJYAYMJKF-QHCPKHFHSA-N    		 CCOc1cc(ccc1C(=O)O)CC(=O)N[C@@H](CC(C)C)
    c2ccccc2N3CCCCC3; C(CC(c1ccccc1N2CCCCC2)
    NC(Cc3ccc(c(c3)OCC)C(=O)O)=O)(C)C; CCOc1
    cc(ccc1C(=O)O)CC(=O)NC(CC(C)C)c2ccccc2N3
    CCCCC3; CCOc1cc(CC(=O)N[CH](CC(C)C)c2ccc
    cc2N3CCCCC3)ccc1C(O)=O; CCOc1cc(CC(=O)N[
    C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O    		 Repaglinide;
    2-ethoxy-4-[2-({(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl}amino)-2-oxoethyl]benzoic acid
    19832
    BJY    		 3 C29 H34 F3 N6 O4 S InChI=1S/C29H33F3N6O4S/c1
    -43(41,42)37-13-9-27-25(1
    8-37)28(20-2-4-21(5-3-20)
    29(30,31)32)34-38(27)16-2
    2(39)15-35-10-6-19(7-11-3
    5)23-14-33-26-8-12-36(40)
    17-24(23)26/h2-5,8,12,14,
    17,19,22,39-40H,6-7,9-11,
    13,15-16,18H2,1H3/p+1/t22
    -/m0/s1;
    OHGFFZPHDXPGML-QFIPXVFZSA-O    		 C[S](=O)(=O)N1CCc2n(C[CH](O)CN3CCC(CC3)c
    4c[nH]c5cc[n+](O)cc45)nc(c6ccc(cc6)C(F)(
    F)F)c2C1; c5(c1CN(CCc1n(CC(O)CN4CCC(c2cn
    c3cc[n+](cc23)O)CC4)n5)S(C)(=O)=O)c6ccc(
    cc6)C(F)(F)F; C[S](=O)(=O)N1CCc2n(C[C@@H
    ](O)CN3CCC(CC3)c4c[nH]c5cc[n+](O)cc45)nc
    (c6ccc(cc6)C(F)(F)F)c2C1; CS(=O)(=O)N1CC
    c2c(c(nn2CC(CN3CCC(CC3)c4c[nH]c5c4c[n+](
    cc5)O)O)c6ccc(cc6)C(F)(F)F)C1; CS(=O)(=O
    )N1CCc2c(c(nn2C[C@H](CN3CCC(CC3)c4c[nH]c
    5c4c[n+](cc5)O)O)c6ccc(cc6)C(F)(F)F)C1    		 5-hydroxy-3-{1-[(2S)-2-hydroxy-3-{5-(methylsulfonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl]piperidin-4-yl}-1H-pyrrolo[3,2-c]pyridin-5-ium
    19833
    BJZ
    CHEMBL1098726
    ZINC000043130513    		 3 C26 H19 Cl2 N5 O4 InChI=1S/C26H19Cl2N5O4/c1
    -31-25(37)33(20-9-18(27)8
    -19(28)10-20)24(36)26(31)
    14-32(22-7-6-17(12-30-22)
    23(34)35)13-21(26)16-4-2-
    15(11-29)3-5-16/h2-10,12,
    21H,13-14H2,1H3,(H,34,35)
    /t21-,26+/m0/s1;
    LILGMDXLRPEBNH-HFZDXXHNSA-N    		 CN1C(=O)N(C(=O)[C@]12CN(C[C@H]2c3ccc(cc3
    )C#N)c4ccc(cn4)C(=O)O)c5cc(cc(c5)Cl)Cl;
    O=C(O)c1ccc(nc1)N5CC(c2ccc(C#N)cc2)C3(C(
    =O)N(C(=O)N3C)c4cc(Cl)cc(Cl)c4)C5; CN1C(
    =O)N(C(=O)C12CN(CC2c3ccc(cc3)C#N)c4ccc(c
    n4)C(=O)O)c5cc(cc(c5)Cl)Cl; CN1C(=O)N(C(
    =O)[C@]12CN(C[C@H]2c3ccc(cc3)C#N)c4ccc(c
    n4)C(O)=O)c5cc(Cl)cc(Cl)c5; CN1C(=O)N(C(
    =O)[C]12CN(C[CH]2c3ccc(cc3)C#N)c4ccc(cn4
    )C(O)=O)c5cc(Cl)cc(Cl)c5    		 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]pyridine-3-carboxylic acid
    19834
    BK0
    CHEMBL556667
    ZINC000000362766    		 2 C12 H9 Cl N2 O InChI=1S/C12H9ClN2O/c13-9
    -4-3-5-10(8-9)15-12(16)11
    -6-1-2-7-14-11/h1-8H,(H,1
    5,16);
    SUYUTNCKIOLMAJ-UHFFFAOYSA-N    		 Clc1cccc(NC(=O)c2ccccn2)c1; c1ccnc(c1)C(
    =O)Nc2cccc(c2)Cl    		 N-(3-chlorophenyl)pyridine-2-carboxamide
    19835
    BK1
    CHEMBL1231370
    ZINC000058638497    		 2 C19 H19 N5 InChI=1S/C19H19N5/c1-12(2
    )24-19-17(18(20)21-11-22-
    19)16(23-24)10-14-8-5-7-1
    3-6-3-4-9-15(13)14/h3-9,1
    1-12H,10H2,1-2H3,(H2,20,2
    1,22);
    QFGDRGRJMYSRIW-UHFFFAOYSA-N    		 n1c(c2c(nc1)n(nc2Cc4c3ccccc3ccc4)C(C)C)N
    ; CC(C)n1c2c(c(n1)Cc3cccc4c3cccc4)c(ncn2
    )N; CC(C)n1nc(Cc2cccc3ccccc23)c4c(N)ncnc
    14    		 1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;
    4-Amino-1-iso-propyl-3-(1-naphthylmethyl)pyrazolo[3,4-d]pyrimidine
    19836
    BK2
    CHEMBL1231371
    ZINC000013831194    		 1 C19 H19 N5 InChI=1S/C19H19N5/c1-19(2
    ,3)24-18-15(17(20)21-11-2
    2-18)16(23-24)14-9-8-12-6
    -4-5-7-13(12)10-14/h4-11H
    ,1-3H3,(H2,20,21,22);
    ILKDWZKZLIHMFM-UHFFFAOYSA-N    		 CC(C)(C)n1c2c(c(n1)c3ccc4ccccc4c3)c(ncn2
    )N; CC(C)(C)n1nc(c2ccc3ccccc3c2)c4c(N)nc
    nc14; n1c(c2c(nc1)n(nc2c4cc3ccccc3cc4)C(
    C)(C)C)N    		 1-tert-butyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine;
    4-Amino-1-tert-butyl-3-(2-naphthyl)pyrazolo[3,4-d]pyrimidine
    19837
    BK3
    CHEMBL1231372
    ZINC000058655566    		 2 C22 H24 N6 InChI=1S/C22H24N6/c23-21-
    20-19(12-17-6-3-5-16-4-1-
    2-7-18(16)17)27-28(22(20)
    26-14-25-21)13-15-8-10-24
    -11-9-15/h1-7,14-15,24H,8
    -13H2,(H2,23,25,26);
    MMRLNUFECMEMSQ-UHFFFAOYSA-N    		 c1ccc2c(c1)cccc2Cc3c4c(ncnc4n(n3)CC5CCNC
    C5)N; Nc1ncnc2n(CC3CCNCC3)nc(Cc4cccc5ccc
    cc45)c12; n1c(c2c(nc1)n(nc2Cc4c3ccccc3cc
    c4)CC5CCNCC5)N    		 3-(naphthalen-1-ylmethyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    19838
    BK4
    CHEMBL1785020
    ZINC000071294976    		 1 C19 H19 N5 O InChI=1S/C19H19N5O/c1-11(
    2)24-19-16(18(20)21-10-22
    -19)17(23-24)14-5-4-13-9-
    15(25-3)7-6-12(13)8-14/h4
    -11H,1-3H3,(H2,20,21,22);
    YTSDNPLOCDVGNB-UHFFFAOYSA-N    		 COc1ccc2cc(ccc2c1)c3nn(C(C)C)c4ncnc(N)c3
    4; CC(C)n1c2c(c(n1)c3ccc4cc(ccc4c3)OC)c(
    ncn2)N; n1c(c2c(nc1)n(nc2c4cc3ccc(OC)cc3
    cc4)C(C)C)N    		 3-(6-methoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;
    RM-1-87
    19839
    BK5
    CHEMBL1785021
    ZINC000071295693    		 3 C20 H21 N5 O InChI=1S/C20H21N5O/c1-4-2
    6-16-8-7-13-9-15(6-5-14(1
    3)10-16)18-17-19(21)22-11
    -23-20(17)25(24-18)12(2)3
    /h5-12H,4H2,1-3H3,(H2,21,
    22,23);
    MJOCJDMQRCJQJF-UHFFFAOYSA-N    		 CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)C(C)C
    )N; CCOc1ccc2cc(ccc2c1)c3nn(C(C)C)c4ncnc
    (N)c34; n1c(c2c(nc1)n(nc2c4cc3ccc(OCC)cc
    3cc4)C(C)C)N    		 3-(6-ethoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;
    RM-1-89
    19840
    BK6
    CHEMBL2030553
    ZINC000084668816    		 1 C22 H24 N6 O InChI=1S/C22H24N6O/c1-29-
    18-5-4-15-10-17(3-2-16(15
    )11-18)20-19-21(23)25-13-
    26-22(19)28(27-20)12-14-6
    -8-24-9-7-14/h2-5,10-11,1
    3-14,24H,6-9,12H2,1H3,(H2
    ,23,25,26);
    MBHHJCMRPHUOAD-UHFFFAOYSA-N    		 COc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCN
    CC5)N; COc1ccc2cc(ccc2c1)c3nn(CC4CCNCC4)
    c5ncnc(N)c35; n1c(c2c(nc1)n(nc2c4cc3ccc(
    OC)cc3cc4)CC5CCNCC5)N    		 3-(6-methoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;
    RM-1-130
    19841
    BK7
    CHEMBL2030554
    ZINC000084669176    		 2 C23 H26 N6 O InChI=1S/C23H26N6O/c1-2-3
    0-19-6-5-16-11-18(4-3-17(
    16)12-19)21-20-22(24)26-1
    4-27-23(20)29(28-21)13-15
    -7-9-25-10-8-15/h3-6,11-1
    2,14-15,25H,2,7-10,13H2,1
    H3,(H2,24,26,27);
    DLMBMHOJKBPKLK-UHFFFAOYSA-N    		 n1c(c2c(nc1)n(nc2c4cc3ccc(OCC)cc3cc4)CC5
    CCNCC5)N; CCOc1ccc2cc(ccc2c1)c3nn(CC4CCN
    CC4)c5ncnc(N)c35; CCOc1ccc2cc(ccc2c1)c3c
    4c(ncnc4n(n3)CC5CCNCC5)N    		 3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;
    RM-1-132
    19842
    BK8
    ZINC000584905537    		 2 C24 H27 N5 O InChI=1S/C24H27N5O/c1-2-3
    0-20-6-5-17-13-19(4-3-18(
    17)14-20)21-11-16(15-29-9
    -7-26-8-10-29)12-22-23(21
    )24(25)28-27-22/h3-6,11-1
    4,26H,2,7-10,15H2,1H3,(H3
    ,25,27,28);
    ZBGMTSWSDGHDMV-UHFFFAOYSA-N    		 CCOc1ccc2cc(ccc2c1)c3cc(cc4c3c([nH]n4)N)
    CN5CCNCC5; CCOc1ccc2cc(ccc2c1)c3cc(CN4CC
    NCC4)cc5n[nH]c(N)c35; Nc1nnc2c1c(cc(c2)C
    N3CCNCC3)c4ccc5c(c4)ccc(c5)OCC    		 4-(6-ethoxynaphthalen-2-yl)-6-(piperazin-1-ylmethyl)-2H-indazol-3-amine
    19843
    BK9
    CHEMBL263379
    ZINC000000343321    		 2 C10 H10 N2 O InChI=1S/C10H10N2O/c1-2-1
    3-10-8-5-3-4-6-9(8)11-7-1
    2-10/h3-7H,2H2,1H3;
    KHYIWRGNPLBXDS-UHFFFAOYSA-N    		 CCOc1ncnc2ccccc12; n2c1c(cccc1)c(OCC)nc2
    ; CCOc1c2ccccc2ncn1    		 4-ethoxyquinazoline
    19844
    BKA
    ZINC000005819871    		 2 C7 H12 O3 InChI=1S/C7H12O3/c1-2-3-4
    -6(8)5-7(9)10/h2-5H2,1H3,
    (H,9,10);
    PRRBQHNMYJRHFW-UHFFFAOYSA-N    		 O=C(CCCC)CC(=O)O; CCCCC(=O)CC(O)=O; CCCC
    C(=O)CC(=O)O    		 3-oxoheptanoic acid
    19845
    BKB    		 1 C25 H29 Cl F3 N5 O5 S InChI=1S/C25H29ClF3N5O5S/
    c26-19-14-18(25(27,28)29)
    15-20(16-19)32-9-11-33(12
    -10-32)40(38,39)21-4-5-22
    -17(13-21)6-8-34(22)24(36
    )30-7-2-1-3-23(35)31-37/h
    4-5,13-16,37H,1-3,6-12H2,
    (H,30,36)(H,31,35);
    KWCPEZUHMIKCPD-UHFFFAOYSA-N    		 O=S(=O)(c1cc2CCN(C(=O)NCCCCC(=O)NO)c2cc1
    )N1CCN(CC1)c1cc(cc(Cl)c1)C(F)(F)F; c1cc2
    c(cc1S(=O)(=O)N3CCN(CC3)c4cc(cc(c4)Cl)C(
    F)(F)F)CCN2C(=O)NCCCCC(=O)NO; ONC(=O)CCC
    CNC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(C
    C3)c4cc(Cl)cc(c4)C(F)(F)F    		 5-{4-[3-chloro-5-(trifluoromethyl)phenyl]piperazine-1-sulfonyl}-N-[5-(hydroxyamino)-5-oxopentyl]-2,3-dihydro-1H-indole-1-carboxamide
    19846
    BKC
    ZINC000004994997    		 1 C28 H38 O7 InChI=1S/C28H38O7/c1-21(1
    5-18-24(19-26(29)30)20-27
    (31)32)13-11-9-7-5-6-8-10
    -12-14-25(35-4)22(2)16-17
    -23(3)28(33)34/h6,8-12,15
    -19,21,25H,5,7,13-14,20H2
    ,1-4H3,(H,29,30)(H,31,32)
    (H,33,34)/b8-6+,11-9+,12-
    10-,18-15+,22-16-,23-17+,
    24-19+/t21-,25+/m0/s1;
    SHCXABJSXUACKU-WUTQZGRKSA-N    		 CO[CH](CC=CC=CCCC=CC[CH](C)C=CC(CC(O)=O)
    =CC(O)=O)C(C)=CC=C(C)C(O)=O; CO[C@H](C/C
    =C\C=C\CC/C=C/C[C@H](C)/C=C/C(CC(O)=O)=C
    \C(O)=O)\C(C)=C/C=C(\C)C(O)=O; CC(CC=CCC
    C=CC=CCC(C(=CC=C(C)C(=O)O)C)OC)C=CC(=CC(
    =O)O)CC(=O)O; C[C@@H](C/C=C/CC/C=C/C=C\C
    [C@H](/C(=C\C=C(/C)\C(=O)O)/C)OC)/C=C/C(
    =C\C(=O)O)/CC(=O)O    		 Bongkrekic acid;
    Bongkrek acid
    19847
    BKD
    CHEMBL4207043    		 1 C20 H22 N4 O InChI=1S/C20H22N4O/c1-13(
    25)23-10-8-19-17(12-23)20
    (22-24(19)11-14-5-6-14)16
    -3-2-4-18-15(16)7-9-21-18
    /h2-4,7,9,14,21H,5-6,8,10
    -12H2,1H3;
    MPXKOIKIRQBXKT-UHFFFAOYSA-N    		 CC(=O)N1CCc2n(CC3CC3)nc(c2C1)c4cccc5[nH]
    ccc45; CC(=O)N1CCc2c(c(nn2CC3CC3)c4cccc5
    c4cc[nH]5)C1; C5C(Cn4c1CCN(C(C)=O)Cc1c(c
    2c3c(ccc2)ncc3)n4)C5    		 1-[1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
    19848
    BKE
    CHEMBL1469891
    ZINC000008684005    		 1 C19 H15 N3 O2 InChI=1S/C19H15N3O2/c1-24
    -15-9-7-14(8-10-15)22-11-
    16(13-5-3-2-4-6-13)17-18(
    22)20-12-21-19(17)23/h2-1
    2H,1H3,(H,20,21,23);
    VAOBJTRTUSWVKW-UHFFFAOYSA-N    		 O=C1c2c(cn(c2N=CN1)c3ccc(OC)cc3)c4ccccc4
    ; COc1ccc(cc1)n2cc(c3c2N=CNC3=O)c4ccccc4
    ; COc1ccc(cc1)n2cc(c3ccccc3)c4C(=O)NC=Nc
    24    		 7-(4-methoxyphenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
    19849
    BKF    		 3 C32 H43 Cl N2 O9 InChI=1S/C32H43ClN2O9/c1-
    17(2)29(37)43-25-15-26(36
    )35(6)21-13-20(14-22(40-7
    )27(21)33)12-18(3)10-9-11
    -24(41-8)32(39)16-23(42-3
    0(38)34-32)19(4)28-31(25,
    5)44-28/h9-11,13-14,17,19
    ,23-25,28,39H,12,15-16H2,
    1-8H3,(H,34,38)/b11-9-,18
    -10-/t19-,23-,24+,25-,28-
    ,31-,32-/m0/s1;
    OPQNCARIZFLNLF-GFSDGHFRSA-N    		 CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(
    =O)CC(C4(C1O4)C)OC(=O)C(C)C)C)C)OC)(NC(=
    O)O2)O; CO[C@@H]1\C=C/C=C(/C)Cc2cc(OC)c(
    Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]
    3(C)O[C@H]3[C@@H](C)[C@@H]4C[C@@]1(O)NC(
    =O)O4; C[C@H]1[C@@H]2C[C@]([C@@H](C=CC=C
    (Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4
    ([C@H]1O4)C)OC(=O)C(C)C)C)C)OC)(NC(=O)O2
    )O; CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N
    (C)C(=O)C[CH](OC(=O)C(C)C)[C]3(C)O[CH]3[
    CH](C)[CH]4C[C]1(O)NC(=O)O4; C3C(C4(C)C(
    C(C)C1OC(=O)NC(C1)(C(C=CC=C(C)Cc2cc(c(c(
    c2)N(C3=O)C)Cl)OC)OC)O)O4)OC(=O)C(C)C    		 (1S,2S,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-methylpropanoate
    19850
    BKH
    CHEMBL5181579    		 1 C20 H16 Cl2 F3 N3 O4 S InChI=1S/C20H16Cl2F3N3O4S
    /c21-10-2-1-9(5-11(10)22)
    33-20-19(31)17(18(30)15(7
    -29)32-20)28-6-14(26-27-2
    8)8-3-12(23)16(25)13(24)4
    -8/h1-6,15,17-20,29-31H,7
    H2/t15-,17+,18+,19-,20-/m
    1/s1;
    CSGJIUAIYDKFPC-DABHTEOTSA-N    		 c1cc(c(cc1SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4
    cc(c(c(c4)F)F)F)O)Cl)Cl; c1cc(c(cc1S[C@@
    H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc
    (nn3)c4cc(c(c(c4)F)F)F)O)Cl)Cl; OC[CH]1O
    [CH](Sc2ccc(Cl)c(Cl)c2)[CH](O)[CH]([CH]1
    O)n3cc(nn3)c4cc(F)c(F)c(F)c4; OC[C@H]1O[
    C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@H]([C@
    H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4    		 (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
    19851
    BKI
    ZINC000263620319    		 1 C18 H12 Br N3 O InChI=1S/C18H12BrN3O/c19-
    13-8-6-12(7-9-13)15-10-22
    (14-4-2-1-3-5-14)17-16(15
    )18(23)21-11-20-17/h1-11H
    ,(H,20,21,23);
    CPYVKWBLVMVKFH-UHFFFAOYSA-N    		 Brc4ccc(c1cn(c2N=CNC(=O)c12)c3ccccc3)cc4
    ; c1ccc(cc1)n2cc(c3c2N=CNC3=O)c4ccc(cc4)
    Br; Brc1ccc(cc1)c2cn(c3ccccc3)c4N=CNC(=O
    )c24    		 5-(4-bromophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
    19852
    BKJ
    CHEMBL4203082    		 1 C26 H28 N6 O2 InChI=1S/C26H28N6O2/c1-17
    (33)31-9-6-25-23(16-31)26
    (29-32(25)20-7-10-34-11-8
    -20)21-5-3-4-18-12-24(27-
    14-22(18)21)19-13-28-30(2
    )15-19/h3-5,12-15,20H,6-1
    1,16H2,1-2H3;
    RPDQYBNAJDAGIK-UHFFFAOYSA-N    		 C6CC(n5c1CCN(C(C)=O)Cc1c(c2cccc3c2cnc(c3
    )c4cnn(c4)C)n5)CCO6; Cn1cc(cn1)c2cc3cccc
    (c3cn2)c4nn(C5CCOCC5)c6CCN(Cc46)C(C)=O;
    CC(=O)N1CCc2c(c(nn2C3CCOCC3)c4cccc5c4cnc
    (c5)c6cnn(c6)C)C1    		 1-{3-[3-(1-methyl-1H-pyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
    19853
    BKK    		 1 C20 H17 Cl F3 N3 O4 S InChI=1S/C20H17ClF3N3O4S/
    c21-10-2-1-3-11(6-10)32-2
    0-19(30)17(18(29)15(8-28)
    31-20)27-7-14(25-26-27)9-
    4-12(22)16(24)13(23)5-9/h
    1-7,15,17-20,28-30H,8H2/t
    15-,17+,18+,19-,20+/m1/s1;
    MJHCQQXAUYYTBY-ZKIDJSGLSA-N    		 c1cc(cc(c1)Cl)S[C@H]2[C@@H]([C@H]([C@H](
    [C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F
    )O; OC[C@H]1O[C@@H](Sc2cccc(Cl)c2)[C@H](
    O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)
    c4; c1cc(cc(c1)Cl)SC2C(C(C(C(O2)CO)O)n3c
    c(nn3)c4cc(c(c(c4)F)F)F)O; OC[CH]1O[CH](
    Sc2cccc(Cl)c2)[CH](O)[CH]([CH]1O)n3cc(nn
    3)c4cc(F)c(F)c(F)c4    		 (2~{S},3~{R},4~{S},5~{R},6~{R})-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
    19854
    BKL    		 1 C28 H37 Cl N2 O8 InChI=1S/C28H37ClN2O8/c1-
    15-8-7-9-22(37-6)28(35)14
    -20(38-26(34)30-28)16(2)2
    5-27(3,39-25)21(32)13-23(
    33)31(4)18-11-17(10-15)12
    -19(36-5)24(18)29/h7-9,11
    -12,16,20-22,25,32,35H,10
    ,13-14H2,1-6H3,(H,30,34)/
    b9-7+,15-8+/t16-,20+,21-,
    22+,25-,27-,28-/m0/s1;
    QWPXBEHQFHACTK-PVEDLESJSA-N    		 CO[C@@H]1/C=C/C=C(\C)Cc2cc(OC)c(Cl)c(c2)
    N(C)C(=O)C[C@H](O)[C@]3(C)O[C@H]3[C@@H](
    C)[C@H]4C[C@@]1(O)NC(=O)O4; CC1C2CC(C(C=
    CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O
    4)C)O)C)C)OC)(NC(=O)O2)O; C[C@H]1[C@H]2C
    [C@]([C@@H](/C=C/C=C(/Cc3cc(c(c(c3)OC)Cl
    )N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)O)C)\C)
    OC)(NC(=O)O2)O; CO[CH]1C=CC=C(C)Cc2cc(OC
    )c(Cl)c(c2)N(C)C(=O)C[CH](O)[C]3(C)O[CH]
    3[CH](C)[CH]4C[C]1(O)NC(=O)O4; C2C(N(c1c
    (Cl)c(OC)cc(c1)CC(=CC=CC(C4(NC(OC(C(C3C(
    C)(C2O)O3)C)C4)=O)O)OC)C)C)=O    		 (1R,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaene-8,23-dione
    19855
    BKM
    CHEMBL5184184    		 2 C33 H52 O11 InChI=1S/C33H52O11/c1-9-2
    4(10-2)15-25(34)14-19(4)1
    3-18(3)11-12-26(35)21(6)2
    8(37)16-27(36)20(5)23(8)4
    4-30(39)17-29(38)31(33(42
    )43)22(7)32(40)41/h9,15,1
    8-21,23,26-27,29,35-36,38
    H,1,10-14,16-17H2,2-8H3,(
    H,40,41)(H,42,43)/b24-15-
    ,31-22-/t18-,19+,20+,21-,
    23+,26-,27+,29+/m0/s1;
    AQLTUWTUANKXRS-OXKGMMJMSA-N    		 C=[C@H]C(=[C@H]C(CC(CC(C)CCC(C(C)C(CC(O)
    C(C)C(C)OC(=O)CC(/C(C(O)=O)=C(/C(=O)O)C)
    O)=O)O)C)=O)CC; CCC(C=C)=CC(=O)C[CH](C)C
    [CH](C)CC[CH](O)[CH](C)C(=O)C[CH](O)[CH]
    (C)[CH](C)OC(=O)C[CH](O)C(C(O)=O)=C(C)C(
    O)=O; CCC(\C=C)=C/C(=O)C[C@H](C)C[C@@H](
    C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H]
    (C)[C@@H](C)OC(=O)C[C@@H](O)\C(C(O)=O)=C
    (/C)C(O)=O; CC/C(=C\C(=O)C[C@H](C)C[C@@H
    ](C)CC[C@@H]([C@H](C)C(=O)C[C@H]([C@H](C
    )[C@@H](C)OC(=O)C[C@H](/C(=C(\C)/C(=O)O)
    /C(=O)O)O)O)O)/C=C; CCC(=CC(=O)CC(C)CC(C
    )CCC(C(C)C(=O)CC(C(C)C(C)OC(=O)CC(C(=C(C
    )C(=O)O)C(=O)O)O)O)O)C=C    		 (2Z)-2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid;
    Tautomycetin diacid form
    19856
    BKN
    ZINC000002534768    		 4 C8 H14 O3 InChI=1S/C8H14O3/c1-3-11-
    8(10)6-4-5-7(2)9/h3-6H2,1
    -2H3;
    MGPSIDGTLFKDEY-UHFFFAOYSA-N    		 CCOC(=O)CCCC(=O)C; CCOC(=O)CCCC(C)=O ethyl 5-oxohexanoate
    19857
    BKO    		 1 C26 H30 N2 O4 S InChI=1S/C26H30N2O4S/c29-
    22-17-23(26(31)27-14-16-3
    3-19-27)28(18-22)25(30)11
    -6-15-32-24-10-5-4-9-21(2
    4)13-12-20-7-2-1-3-8-20/h
    1-5,7-10,12-13,22-23,29H,
    6,11,14-19H2/b13-12+;
    VJHGOPMDXSBFHZ-OUKQBFOZSA-N    		 c1ccc(cc1)C=Cc2ccccc2OCCCC(=O)N3CC(CC3C(
    =O)N4CCSC4)O; O[CH]1C[CH](N(C1)C(=O)CCCO
    c2ccccc2C=Cc3ccccc3)C(=O)N4CCSC4; c1ccc(
    cc1)/C=C/c2ccccc2OCCCC(=O)N3CC(CC3C(=O)N
    4CCSC4)O; O[C@H]1C[C@H](N(C1)C(=O)CCCOc2
    ccccc2\C=C\c3ccccc3)C(=O)N4CCSC4    		 1-[4-oxidanyl-2-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-1-yl]-4-[2-[(~{E})-2-phenylethenyl]phenoxy]butan-1-one
    19858
    BKP
    ZINC000082050082    		 3 C10 H17 N5 O17 P4 InChI=1S/C10H17N5O17P4/c1
    1-10-13-7-4(8(18)14-10)12
    -2-15(7)9-6(17)5(16)3(29-
    9)1-28-34(22,23)31-36(26,
    27)32-35(24,25)30-33(19,2
    0)21/h2-3,5-6,9,16-17H,1H
    2,(H,22,23)(H,24,25)(H,26
    ,27)(H2,19,20,21)(H3,11,1
    3,14,18)/t3-,5-,6-,9-/m1/
    s1;
    KDFXXNGTULMGMF-UUOKFMHZSA-N    		 P(O)(=O)(OP(O)(OP(O)(O)=O)=O)OP(OCC1OC(C
    (C1O)O)n2cnc3C(=O)N=C(N)Nc23)(O)=O; NC1=
    NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[
    P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](
    O)[C@H]3O)c2N1; c1nc2c(n1[C@H]3[C@@H]([C
    @@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(
    O)OP(=O)(O)O)O)O)NC(=NC2=O)N; c1nc2c(n1C
    3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP
    (=O)(O)O)O)O)NC(=NC2=O)N; NC1=NC(=O)c2nc
    n([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P]
    (O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)c2N1    		 5'-O-[(S)-hydroxy{[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]guanosine
    19859
    BKQ
    CHEMBL3182933
    ZINC000003860971    		 2 C7 H12 O3 InChI=1S/C7H12O3/c1-3-10-
    7(9)5-4-6(2)8/h3-5H2,1-2H
    3;
    GMEONFUTDYJSNV-UHFFFAOYSA-N    		 CCOC(=O)CCC(=O)C; CCOC(=O)CCC(C)=O ethyl levulinate
    19860
    BKR
    CHEMBL302324
    ZINC000094303247    		 14 C45 H49 N O13 InChI=1S/C45H49NO13/c1-24
    -29(57-41(54)35(50)33(26-
    15-9-6-10-16-26)46-39(52)
    27-17-11-7-12-18-27)22-45
    (55)38(58-40(53)28-19-13-
    8-14-20-28)36-43(5,37(51)
    34(49)32(24)42(45,3)4)30(
    48)21-31-44(36,23-56-31)5
    9-25(2)47/h6-20,29-31,33-
    36,38,48-50,55H,21-23H2,1
    -5H3,(H,46,52)/t29-,30-,3
    1+,33-,34+,35+,36-,38-,43
    +,44-,45+/m0/s1;
    TYLVGQKNNUHXIP-MHHARFCSSA-N    		 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)
    [C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@
    H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c
    7ccccc7)C(=C([C@@H](O)C3=O)C5(C)C)C; CC(
    =O)O[C]12CO[CH]1C[CH](O)[C]3(C)[CH]2[CH]
    (OC(=O)c4ccccc4)[C]5(O)C[CH](OC(=O)[CH](
    O)[CH](NC(=O)c6ccccc6)c7ccccc7)C(=C([CH]
    (O)C3=O)C5(C)C)C; CC1=C2[C@H](C(=O)[C@@]
    3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](
    C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](c5ccc
    cc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(C
    O4)OC(=O)C)O)C)O; O=C(NC(C(O)C(OC3C(C)=C
    4C(C(C2(C(O)CC1OCC1(OC(=O)C)C2C(C(C3)(C4
    (C)C)O)OC(c5ccccc5)=O)C)=O)O)=O)c6ccccc6
    )c7ccccc7; CC1=C2C(C(=O)C3(C(CC4C(C3C(C(
    C2(C)C)(CC1OC(=O)C(C(c5ccccc5)NC(=O)c6cc
    ccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C
    )O    		 Deacetyltaxol
    19861
    BKS
    ZINC000263621143    		 1 C18 H12 Cl N3 O InChI=1S/C18H12ClN3O/c19-
    13-8-6-12(7-9-13)15-10-22
    (14-4-2-1-3-5-14)17-16(15
    )18(23)21-11-20-17/h1-11H
    ,(H,20,21,23);
    VUHYRUNDSUZARS-UHFFFAOYSA-N    		 c1ccc(cc1)n2cc(c3c2N=CNC3=O)c4ccc(cc4)Cl
    ; Clc4ccc(c1cn(c2N=CNC(=O)c12)c3ccccc3)c
    c4; Clc1ccc(cc1)c2cn(c3ccccc3)c4N=CNC(=O
    )c24    		 5-(4-chlorophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
    19862
    BKU    		 1 C38 H54 Cl N3 O10 S2 InChI=1S/C38H54ClN3O10S2/
    c1-21-13-12-14-28(49-10)3
    8(47)19-27(50-35(46)40-38
    )22(2)33-37(6,52-33)29(51
    -34(45)23(3)41(7)31(44)20
    -36(4,5)54-53-11)18-30(43
    )42(8)25-16-24(15-21)17-2
    6(48-9)32(25)39/h12-14,16
    -17,22-23,27-29,33,47H,15
    ,18-20H2,1-11H3,(H,40,46)
    /b14-12+,21-13+/t22-,23-,
    27-,28-,29-,33-,37+,38+/m
    0/s1;
    SGYGJRKOIZZIEK-TUXWXYFASA-N    		 CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(
    =O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CC(C)
    (C)SSC)C)C)OC)(NC(=O)O2)O; C[C@H]1[C@@H]
    2C[C@@]([C@H](/C=C/C=C(Cc3cc(c(c(c3)OC)C
    l)N(C(=O)C[C@@H]([C@@]4([C@H]1O4)C)OC(=O
    )[C@H](C)N(C)C(=O)CC(C)(C)SSC)C)C)OC)(NC
    (=O)O2)O; CO[C@H]1\C=C\C=C(/C)Cc2cc(OC)c
    (Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N
    (C)C(=O)CC(C)(C)SSC)[C@@]3(C)O[C@H]3[C@@
    H](C)[C@@H]4C[C@]1(O)NC(=O)O4; c42cc(OC)
    c(Cl)c(N(C)C(=O)CC(C1(C)OC1C(C)C3OC(NC(C
    (OC)C=CC=C(C2)C)(C3)O)=O)OC(=O)C(C)N(C)C
    (=O)CC(C)(C)SSC)c4; CO[CH]1C=CC=C(C)Cc2c
    c(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)[CH]
    (C)N(C)C(=O)CC(C)(C)SSC)[C]3(C)O[CH]3[CH
    ](C)[CH]4C[C]1(O)NC(=O)O4    		 (1S,2S,3S,5R,6S,16E,18E,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-{methyl[3-methyl-3-(methyldisulfanyl)butanoyl]amino}propanoate (non-preferred name)
    19863
    BKV
    CHEMBL1423878
    ZINC000018177361    		 1 C18 H12 Br N3 O InChI=1S/C18H12BrN3O/c19-
    13-6-8-14(9-7-13)22-10-15
    (12-4-2-1-3-5-12)16-17(22
    )20-11-21-18(16)23/h1-11H
    ,(H,20,21,23);
    PNDQJUVRRFIFTM-UHFFFAOYSA-N    		 c1ccc(cc1)c2cn(c3c2C(=O)NC=N3)c4ccc(cc4)
    Br; Brc1ccc(cc1)n2cc(c3ccccc3)c4C(=O)NC=
    Nc24; Brc1ccc(cc1)n3cc(c2C(=O)NC=Nc23)c4
    ccccc4    		 7-(4-bromophenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
    19864
    BKW
    CHEMBL573936
    ZINC000045285873    		 1 C21 H18 O5 S InChI=1S/C21H18O5S/c1-26-
    18-10-6-15(7-11-18)16-8-1
    2-19(13-9-16)27(24,25)20-
    5-3-2-4-17(20)14-21(22)23
    /h2-13H,14H2,1H3,(H,22,23
    );
    FIPYOKGRSDJCAR-UHFFFAOYSA-N    		 COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc
    3CC(O)=O; COc1ccc(cc1)c2ccc(cc2)S(=O)(=O
    )c3ccccc3CC(=O)O    		 2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]ethanoic acid
    19865
    BKX    		 1 C36 H50 Cl N3 O10 S2 InChI=1S/C36H50ClN3O10S2/
    c1-20-11-10-12-27(47-8)36
    (45)19-26(48-34(44)38-36)
    21(2)32-35(4,50-32)28(49-
    33(43)22(3)39(5)29(41)13-
    14-52-51-9)18-30(42)40(6)
    24-16-23(15-20)17-25(46-7
    )31(24)37/h10-12,16-17,21
    -22,26-28,32,45H,13-15,18
    -19H2,1-9H3,(H,38,44)/b12
    -10+,20-11+/t21-,22+,26+,
    27-,28-,32-,35-,36+/m1/s1;
    ZLUUPZXOPGORNG-SLSHKPKNSA-N    		 CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C
    (=O)C[CH](OC(=O)[CH](C)N(C)C(=O)CCSSC)[C
    ]3(C)O[CH]3[CH](C)[CH]4C[C]1(O)NC(=O)O4;
    CO[C@@H]1\C=C\C=C(/C)Cc2cc(OC)c(Cl)c(c2
    )N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O
    )CCSSC)[C@@]3(C)O[C@@H]3[C@H](C)[C@@H]4C
    [C@@]1(O)NC(=O)O4; C[C@@H]1[C@@H]2C[C@](
    [C@@H](/C=C/C=C(Cc3cc(c(c(c3)OC)Cl)N(C(=
    O)C[C@H]([C@@]4([C@@H]1O4)C)OC(=O)[C@H](
    C)N(C)C(=O)CCSSC)C)C)OC)(NC(=O)O2)O; CC1
    C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)
    CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCSSC)C)
    C)OC)(NC(=O)O2)O; c42cc(c(Cl)c(N(C)C(CC(
    C1(C)C(O1)C(C)C3CC(C(OC)C=CC=C(C)C2)(NC(
    =O)O3)O)OC(C(C)N(C)C(=O)CCSSC)=O)=O)c4)O
    C    		 (1S,2R,3R,5R,6R,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-{methyl[3-(methyldisulfanyl)propanoyl]amino}propanoate (non-preferred name)
    19866
    BKY
    CHEMBL1526763
    ZINC000000980559    		 1 C24 H16 O5 InChI=1S/C24H16O5/c25-22-
    18-6-2-3-7-19(18)23(26)20
    (22)13-17-5-1-4-8-21(17)2
    9-14-15-9-11-16(12-10-15)
    24(27)28/h1-13H,14H2,(H,2
    7,28);
    NRIDPHPNVUPLOD-UHFFFAOYSA-N    		 OC(=O)c1ccc(COc2ccccc2C=C3C(=O)c4ccccc4C
    3=O)cc1; c1(ccc(cc1)COc2c(cccc2)\C=C4/C(
    c3c(cccc3)C4=O)=O)C(O)=O; c1ccc(c(c1)C=C
    2C(=O)c3ccccc3C2=O)OCc4ccc(cc4)C(=O)O    		 4-({2-[(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl]phenoxy}methyl)benzoic acid
    19867
    BKZ
    CHEMBL105912
    ZINC000000154632    		 3 C10 H12 O2 InChI=1S/C10H12O2/c1-8(11
    )2-3-9-4-6-10(12)7-5-9/h4
    -7,12H,2-3H2,1H3;
    NJGBTKGETPDVIK-UHFFFAOYSA-N    		 CC(=O)CCc1ccc(cc1)O; CC(=O)CCc1ccc(O)cc1 4-(4-hydroxyphenyl)butan-2-one
    19868
    BL0
    CHEMBL403287
    ZINC000029127817    		 1 C5 H10 N4 O2 S2 InChI=1S/C5H10N4O2S2/c1-9
    (2)5-8-7-4(12-5)3-13(6,10
    )11/h3H2,1-2H3,(H2,6,10,1
    1);
    HZGQWVQLUYIYQA-UHFFFAOYSA-N    		 CN(C)c1sc(C[S](N)(=O)=O)nn1; CN(C)c1nnc(
    s1)CS(=O)(=O)N; O=S(=O)(N)Cc1nnc(s1)N(C)
    C    		 1-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]methanesulfonamide;
    2-N,N-Dimethylamino-1,3,4-thiadiazole-5-methanesulfonamide
    19869
    BL1
    DB07467
    ZINC000000601305    		 2 C16 H16 Cl N3 O3 S InChI=1S/C16H16ClN3O3S/c1
    -10-8-11-4-2-3-5-14(11)20
    (10)19-16(21)12-6-7-13(17
    )15(9-12)24(18,22)23/h2-7
    ,9-10H,8H2,1H3,(H,19,21)(
    H2,18,22,23)/t10-/m0/s1;
    NDDAHWYSQHTHNT-JTQLQIEISA-N    		 CC1Cc2ccccc2N1NC(=O)c3ccc(c(c3)S(=O)(=O)
    N)Cl; C[CH]1Cc2ccccc2N1NC(=O)c3ccc(Cl)c(
    c3)[S](N)(=O)=O; O=S(=O)(N)c1c(Cl)ccc(c1
    )C(=O)NN3c2ccccc2CC3C; C[C@H]1Cc2ccccc2N
    1NC(=O)c3ccc(c(c3)S(=O)(=O)N)Cl; C[C@H]1
    Cc2ccccc2N1NC(=O)c3ccc(Cl)c(c3)[S](N)(=O
    )=O    		 4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-sulfamoylbenzamide;
    Indapamide
    19870
    BL2
    CHEMBL1222009
    ZINC000082069866    		 2 C11 H21 N O4 InChI=1S/C11H21NO4/c1-7(2
    )6-8(9(13)14)12-10(15)16-
    11(3,4)5/h7-8H,6H2,1-5H3,
    (H,12,15)(H,13,14)/t8-/m0
    /s1;
    MDXGYYOJGPFFJL-QMMMGPOBSA-N    		 O=C(OC(C)(C)C)NC(C(=O)O)CC(C)C; CC(C)CC(
    C(=O)O)NC(=O)OC(C)(C)C; CC(C)C[C@H](NC(=
    O)OC(C)(C)C)C(O)=O; CC(C)C[C@@H](C(=O)O)
    NC(=O)OC(C)(C)C; CC(C)C[CH](NC(=O)OC(C)(
    C)C)C(O)=O    		 N-(tert-butoxycarbonyl)-L-leucine
    19871
    BL3
    ZINC000103534363    		 3 C33 H34 N4 O6 InChI=1S/C33H34N4O6/c1-7-
    20-18(5)32(42)36-26(20)13
    -24-16(3)22(9-11-30(38)39
    )28(34-24)15-29-23(10-12-
    31(40)41)17(4)25(35-29)14
    -27-21(8-2)19(6)33(43)37-
    27/h7-8,13-15,34H,1-2,9-1
    2H2,3-6H3,(H,36,42)(H,37,
    43)(H,38,39)(H,40,41)/b26
    -13-,27-14-,29-15-;
    JXYQCWFZZAWTEC-SRVCBVSDSA-N    		 Cc1c([nH]c(C=C2N=C(C=C3NC(=O)C(=C3C=C)C)
    C(=C2CCC(O)=O)C)c1CCC(O)=O)C=C4NC(=O)C(=
    C4C=C)C; Cc1c(c([nH]c1/C=C\2/C(=C(C(=O)N
    2)C)C=C)/C=C\3/C(=C(C(=N3)/C=C\4/C(=C(C(
    =O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O; Cc1c([n
    H]c(\C=C2/N=C(\C=C3/NC(=O)C(=C3C=C)C)C(=
    C2CCC(O)=O)C)c1CCC(O)=O)\C=C4/NC(=O)C(=C
    4C=C)C; Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C)
    C=C)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C)C=
    C)C)CCC(=O)O)CCC(=O)O    		 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylidene]methy l]-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;
    BILIVERDIN XIII ALPHA
    19872
    BL4
    CHEMBL1231375
    DB07468
    ZINC000024970237    		 1 C18 H16 N2 O2 InChI=1S/C18H16N2O2/c1-12
    -6-5-9-14-15(12)16(21)18(
    22)10-11-20(17(18)19-14)1
    3-7-3-2-4-8-13/h2-9,22H,1
    0-11H2,1H3/t18-/m1/s1;
    NJBBBRZNBVLTRZ-GOSISDBHSA-N    		 Cc1cccc2c1C(=O)C3(CCN(C3=N2)c4ccccc4)O;
    Cc1cccc2N=C3N(CC[C]3(O)C(=O)c12)c4ccccc4
    ; Cc1cccc2c1C(=O)[C@@]3(CCN(C3=N2)c4cccc
    c4)O; O=C2c4c(cccc4N=C3N(c1ccccc1)CCC23O
    )C; Cc1cccc2N=C3N(CC[C@@]3(O)C(=O)c12)c4
    ccccc4    		 (3aS)-3a-hydroxy-5-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one;
    S-3a-hydroxy-5-methyl-1-phenyl-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]quinolin-4-one
    19873
    BL5
    ZINC000058631334    		 2 C38 H62 N8 O4 InChI=1S/C38H62N8O4/c1-3-
    5-17-29(35(47)45-33(23-13
    -15-25-39)37(49)43-31-19-
    9-7-10-20-31)27-41-42-28-
    30(18-6-4-2)36(48)46-34(2
    4-14-16-26-40)38(50)44-32
    -21-11-8-12-22-32/h7-12,1
    9-22,29-30,33-34,41-42H,3
    -6,13-18,23-28,39-40H2,1-
    2H3,(H,43,49)(H,44,50)(H,
    45,47)(H,46,48)/t29-,30-,
    33-,34-/m0/s1;
    YFMXWONORHSZEM-ANFUHZJESA-N    		 CCCC[C@@H](CNNC[C@H](CCCC)C(=O)N[C@@H](C
    CCCN)C(=O)Nc1ccccc1)C(=O)N[C@@H](CCCCN)C
    (=O)Nc2ccccc2; O=C(Nc1ccccc1)C(NC(=O)C(C
    CCC)CNNCC(C(=O)NC(C(=O)Nc2ccccc2)CCCCN)C
    CCC)CCCCN; CCCC[CH](CNNC[CH](CCCC)C(=O)N
    [CH](CCCCN)C(=O)Nc1ccccc1)C(=O)N[CH](CCC
    CN)C(=O)Nc2ccccc2; CCCCC(CNNCC(CCCC)C(=O
    )NC(CCCCN)C(=O)Nc1ccccc1)C(=O)NC(CCCCN)C
    (=O)Nc2ccccc2    		 2-{N'-[2-(5-AMINO-1-PHENYLCARBAMOYL-PENTYLCARBAMOYL)-HEXYL]-HYDRAZINOMETHYL}-HEXANOIC ACID(5-AMINO-1-PHENYLCARBAMOYL-PENTYL)-AMIDE
    19874
    BL6
    CHEMBL1231377
    DB07469
    ZINC000024970236    		 1 C18 H16 N2 O2 InChI=1S/C18H16N2O2/c1-12
    -7-8-14-15(11-12)19-17-18
    (22,16(14)21)9-10-20(17)1
    3-5-3-2-4-6-13/h2-8,11,22
    H,9-10H2,1H3/t18-/m1/s1;
    KAJFGRLMKVNMLH-GOSISDBHSA-N    		 Cc1ccc2c(c1)N=C3[C@](C2=O)(CCN3c4ccccc4)
    O; Cc1ccc2C(=O)[C@]3(O)CCN(c4ccccc4)C3=N
    c2c1; Cc1ccc2C(=O)[C]3(O)CCN(c4ccccc4)C3
    =Nc2c1; O=C2c4c(N=C3N(c1ccccc1)CCC23O)cc
    (cc4)C; Cc1ccc2c(c1)N=C3C(C2=O)(CCN3c4cc
    ccc4)O    		 (3aS)-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one;
    S-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one
    19875
    BL7
    CHEMBL1231378
    DB07470
    ZINC000024970238    		 1 C17 H14 N2 O2 InChI=1S/C17H14N2O2/c20-1
    5-13-8-4-5-9-14(13)18-16-
    17(15,21)10-11-19(16)12-6
    -2-1-3-7-12/h1-9,21H,10-1
    1H2/t17-/m1/s1;
    DOMYOVZXZIZTRD-QGZVFWFLSA-N    		 c1ccc(cc1)N2CCC3(C2=Nc4ccccc4C3=O)O; O=C
    2c4c(N=C3N(c1ccccc1)CCC23O)cccc4; O[C@@]
    12CCN(c3ccccc3)C1=Nc4ccccc4C2=O; O[C]12C
    CN(c3ccccc3)C1=Nc4ccccc4C2=O; c1ccc(cc1)
    N2CC[C@@]3(C2=Nc4ccccc4C3=O)O    		 (3aS)-3a-hydroxy-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one;
    (S-3a)-3a-hydroxy-1-phenyl-1,2,3,3A-tetrahydro-4H-pyrrol[2,3-B]quinolin-4-one
    19876
    BL8
    ZINC000263621178    		 1 C33 H36 N4 O6 InChI=1S/C33H36N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h7-8,13-15,19-20,34H,1
    -2,9-12H2,3-6H3,(H,36,43)
    (H,37,42)(H,38,39)(H,40,4
    1)/b26-13-,27-14-,29-15-/
    t19-,20-/m1/s1;
    WLDQKQLRZDEERT-IFTFHFPBSA-N    		 C[C@@H]1[C@@H](C=C)/C(NC1=O)=C/C2=NC(=C/
    c3[nH]c(\C=C\4NC(=O)C(=C\4C)C=C)c(C)c3CC
    C(O)=O)\C(=C2C)CCC(O)=O; Cc1c(c([nH]c1C=
    C2C(=C(C(=O)N2)C=C)C)C=C3C(=C(C(=N3)C=C4
    C(C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O; C
    c1c(c([nH]c1/C=C\2/C(=C(C(=O)N2)C=C)C)/C
    =C\3/C(=C(C(=N3)/C=C\4/[C@@H]([C@H](C(=O
    )N4)C)C=C)C)CCC(=O)O)CCC(=O)O; C[CH]1[CH
    ](C=C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C=C4NC(=
    O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O
    )=O    		 3-[2-[(Z)-[5-[(Z)-[(3R,4R)-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
    19877
    BLA
    ZINC000103534374    		 317 C33 H34 N4 O6 InChI=1S/C33H34N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h7-8,13-15,34H,1-2,9-1
    2H2,3-6H3,(H,36,43)(H,37,
    42)(H,38,39)(H,40,41)/b26
    -13-,27-14-,29-15-;
    GWZYPXHJIZCRAJ-SRVCBVSDSA-N    		 Cc1c(c([nH]c1\C=C/2\C(=C(C(=O)N2)C=C)C)\
    C=C/3\C(=C(C(=N3)\C=C/4\C(=C(C(=O)N4)C)C
    =C)C)CCC(=O)O)CCC(=O)O; Cc1c(c([nH]c1C=C
    2C(=C(C(=O)N2)C=C)C)C=C3C(=C(C(=N3)C=C4C
    (=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O; C
    c1c([nH]c(C=C2N=C(C=C3NC(=O)C(=C3C=C)C)C
    (=C2CCC(O)=O)C)c1CCC(O)=O)C=C4NC(=O)C(=C
    4C)C=C; Cc1c([nH]c(\C=C2/N=C(\C=C3/NC(=O
    )C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)\
    C=C4/NC(=O)C(=C4C)C=C    		 BILIVERDINE IX ALPHA
    19878
    BLB    		 0 C55 H85 N20 O21 S2 InChI=1S/C55H84N20O21S2/c
    1-19-32(72-45(75-43(19)58
    )24(11-30(57)79)67-12-23(
    56)44(59)85)49(89)74-34(4
    0(25-13-63-18-68-25)94-53
    -42(38(83)36(81)28(14-76)
    93-53)95-52-39(84)41(96-5
    5(62)91)37(82)29(15-77)92
    -52)50(90)69-21(3)35(80)2
    0(2)46(86)73-33(22(4)78)4
    8(88)65-10-7-31-70-27(17-
    97-31)51-71-26(16-98-51)4
    7(87)64-8-5-6-9-66-54(60)
    61/h13,16-18,20-24,28-29,
    33-42,52-53,67,76-78,80-8
    4H,5-12,14-15,56H2,1-4H3,
    (H2,57,79)(H2,59,85)(H2,6
    2,91)(H,63,68)(H,64,87)(H
    ,65,88)(H,69,90)(H,73,86)
    (H,74,89)(H2,58,72,75)(H4
    ,60,61,66)/p+1/t20-,21+,2
    2+,23-,24-,28-,29+,33-,34
    -,35-,36+,37+,38-,39-,40-
    ,41-,42-,52+,53-/m0/s1;
    NBLHOLNNKJBEDC-XOGQCRKLSA-O    		 O=C(N)C(N)CNC(c1nc(N)c(c(n1)C(=O)NC(C(=O
    )NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c3n
    c(C(=O)NCCCCNC(=[NH2+])\N)cs3)C(O)C)C)C(
    OC5OC(CO)C(O)C(O)C5OC4OC(CO)C(O)C(OC(=O)
    N)C4O)c6ncnc6)C)CC(=O)N; Cc1c(nc(nc1N)[C
    @H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@
    H]([C@H](c2c[nH]cn2)O[C@H]3[C@H]([C@H]([
    C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@
    H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N
    [C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H
    ](C)O)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCC
    CCNC(=[NH2+])N)O; C[CH](O)[CH](NC(=O)[CH
    ](C)[CH](O)[CH](C)NC(=O)[CH](NC(=O)c1nc(
    nc(N)c1C)[CH](CC(N)=O)NC[CH](N)C(N)=O)[C
    H](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O[C
    H]3O[CH](CO)[CH](O)[CH](OC(N)=O)[CH]3O)c
    4c[nH]cn4)C(=O)NCCc5scc(n5)c6scc(n6)C(=O
    )NCCCCNC(N)=[NH2+]; Cc1c(nc(nc1N)C(CC(=O
    )N)NCC(C(=O)N)N)C(=O)NC(C(c2c[nH]cn2)OC3
    C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(
    =O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=
    O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCCNC(=[NH
    2+])N)O; C[C@@H](O)[C@H](NC(=O)[C@@H](C)
    [C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc
    (nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O
    )[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H
    ](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@
    H](OC(N)=O)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc
    5scc(n5)c6scc(n6)C(=O)NCCCCNC(N)=[NH2+]    		 BLEOMYCIN B2
    19879
    BLD
    ZINC000008221384    		 22 C28 H48 O6 InChI=1S/C28H48O6/c1-14(2
    )15(3)24(31)25(32)16(4)18
    -7-8-19-17-13-34-26(33)21
    -11-22(29)23(30)12-28(21,
    6)20(17)9-10-27(18,19)5/h
    14-25,29-32H,7-13H2,1-6H3
    /t15-,16-,17-,18+,19-,20-
    ,21+,22-,23+,24+,25+,27+,
    28+/m0/s1;
    IXVMHGVQKLDRKH-KNBKMWSGSA-N    		 C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C
    @H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4
    )O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O
    ; CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C
    )[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H
    ](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C; CC
    (C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C
    3(CC(C(C4)O)O)C)C)O)O; O=C1OCC3C(C2(C1CC
    (O)C(O)C2)C)CCC4(C)C(C(C)C(O)C(O)C(C)C(C
    )C)CCC34; CC(C)[CH](C)[CH](O)[CH](O)[CH]
    (C)[CH]1CC[CH]2[CH]3COC(=O)[CH]4C[CH](O)
    [CH](O)C[C]4(C)[CH]3CC[C]12C    		 Brassinolide;
    (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5,6-dihydroxy-7a,9a-dime thylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one
    19880
    BLE    		 0 C5 H14 B N O2 InChI=1S/C5H14BNO2/c1-4(2
    )3-5(7)6(8)9/h4-5,8-9H,3,
    7H2,1-2H3/t5-/m0/s1;
    BMGMQYRPZOGZFU-YFKPBYRVSA-N    		 CC(C)C[C@H](N)B(O)O; CC(C)C[CH](N)B(O)O;
    OB(O)C(N)CC(C)C; B(C(CC(C)C)N)(O)O; B([
    C@H](CC(C)C)N)(O)O    		 LEUCINE BORONIC ACID
    19881
    BLF
    CHEMBL2024323
    ZINC000084603293    		 4 C31 H29 Cl2 N5 O2 InChI=1S/C31H29Cl2N5O2/c3
    2-23-8-6-21(7-9-23)19-38-
    20-35-28(22-4-2-1-3-5-22)
    30(38)27-25-11-10-24(33)1
    8-26(25)36-29(27)31(39)34
    -12-13-37-14-16-40-17-15-
    37/h1-11,18,20,36H,12-17,
    19H2,(H,34,39);
    IFORBTVIRBZFON-UHFFFAOYSA-N    		 Clc1ccc(cc1)Cn3cnc(c2ccccc2)c3c5c4ccc(Cl
    )cc4nc5C(=O)NCCN6CCOCC6; Clc1ccc(Cn2cnc(
    c3ccccc3)c2c4c([nH]c5cc(Cl)ccc45)C(=O)NC
    CN6CCOCC6)cc1; c1ccc(cc1)c2c(n(cn2)Cc3cc
    c(cc3)Cl)c4c5ccc(cc5[nH]c4C(=O)NCCN6CCOC
    C6)Cl    		 6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indole-2-carboxamide
    19882
    BLG
    DB02595    		 16 C16 H30 N3 O14 S2 InChI=1S/C16H29N3O14S2/c1
    -7(22)18-12-13(23)14(33-3
    5(28,29)30)11(6-21)32-16(
    12)31-10-4-8(19-9(10)5-20
    )15(24)17-2-3-34(25,26)27
    /h8-14,16,19-21,23H,2-6H2
    ,1H3,(H,17,24)(H,18,22)(H
    ,25,26,27)(H,28,29,30)/p+
    1/t8-,9+,10-,11+,12+,13+,
    14+,16+/m0/s1;
    RPNZWZDLNYCCIG-HMMVDTEZSA-O    		 CC(=O)NC1C(C(C(OC1OC2CC([NH2+]C2CO)C(=O)
    NCCS(=O)(=O)O)CO)OS(=O)(=O)O)O; CC(=O)N[
    CH]1[CH](O)[CH](O[S](O)(=O)=O)[CH](CO)O[
    CH]1O[CH]2C[CH]([NH2+][CH]2CO)C(=O)NCC[S
    ](O)(=O)=O; CC(=O)N[C@@H]1[C@@H](O)[C@H]
    (O[S](O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]2C
    [C@H]([NH2+][C@@H]2CO)C(=O)NCC[S](O)(=O)
    =O; CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C
    @H]1O[C@H]2C[C@H]([NH2+][C@@H]2CO)C(=O)N
    CCS(=O)(=O)O)CO)OS(=O)(=O)O)O; O=S(=O)(O
    )CCNC(=O)C2CC(OC1OC(C(OS(=O)(=O)O)C(O)C1
    NC(=O)C)CO)C(CO)[NH2+]2    		 4-O-(4-O-SULFONYL-N-ACETYLGLUCOSAMININYL)-5-METHYLHYDROXY-L-PROLINE-TAURINE;
    BULGECIN A
    19883
    BLI
    CHEMBL18136
    DB02723
    ZINC000015627006    		 1 C22 H32 N6 O5 S InChI=1S/C22H32N6O5S/c23-
    22(25-31)26-10-8-16(9-11-
    26)12-24-21(30)19-7-6-18-
    13-27(14-20(29)28(18)19)3
    4(32,33)15-17-4-2-1-3-5-1
    7/h1-5,16,18-19,31H,6-15H
    2,(H2,23,25)(H,24,30)/t18
    -,19-/m0/s1;
    DHTSUHWLPAEEQB-OALUTQOASA-N    		 c1ccc(cc1)CS(=O)(=O)[N@]2C[C@@H]3CC[C@H]
    (N3C(=O)C2)C(=O)NCC4CCN(CC4)C(=NO)N; NC(
    =NO)N1CC[CH](CC1)CNC(=O)[CH]2CC[CH]3CN(C
    C(=O)N23)[S](=O)(=O)Cc4ccccc4; NC(=N/O)/
    N1CC[C@@H](CC1)CNC(=O)[C@@H]2CC[C@H]3CN(
    CC(=O)N23)[S](=O)(=O)Cc4ccccc4; c1ccc(cc
    1)CS(=O)(=O)N2CC3CCC(N3C(=O)C2)C(=O)NCC4
    CCN(CC4)C(=NO)N; O=S(=O)(N3CC(=O)N2C(C(=
    O)NCC1CCN(C(=N\O)/N)CC1)CCC2C3)Cc4ccccc4    		 4-OXO-2-PHENYLMETHANESULFONYL-OCTAHYDRO-PYRROLO[1,2-A]PYRAZINE-6-CARBOXYLIC ACID [1-(N-HYDROXYCARBAMIMIDOYL)-PIPERIDIN-4-YLMETHYL]-AMIDE
    19884
    BLJ    		 4 C5 H12 As N O4 InChI=1S/C5H12AsNO4/c1-6(
    10,11)3-2-4(7)5(8)9/h4H,2
    -3,7H2,1H3,(H,8,9)(H,10,1
    1)/t4-/m0/s1;
    CXTQPLOKUBDLTK-BYPYZUCNSA-N    		 C[As](O)(=O)CC[C@H](N)C(O)=O; [As](CCC(C
    (=O)O)N)(=O)(O)C; C[As](O)(=O)CC[CH](N)C
    (O)=O; C[As](=O)(CCC(C(=O)O)N)O; C[As](=
    O)(CC[C@@H](C(=O)O)N)O    		 (2S)-2-amino-4-[hydroxy(methyl)arsoryl]butanoic acid
    19885
    BLK
    ZINC000098208702    		 2 C21 H34 N7 O10 P InChI=1S/C21H34N7O10P/c1-
    21(2,3)37-20(32)24-7-5-4-
    6-11(22)19(31)38-39(33,34
    )35-8-12-14(29)15(30)18(3
    6-12)28-10-27-13-16(23)25
    -9-26-17(13)28/h9-12,14-1
    5,18,29-30H,4-8,22H2,1-3H
    3,(H,24,32)(H,33,34)(H2,2
    3,25,26)/t11-,12+,14+,15+
    ,18+/m0/s1;
    XYDQQGDGPLGSGU-URQYDQELSA-N    		 CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)OP(=O)(O)
    OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2n
    cnc3N)O)O)N; CC(C)(C)OC(=O)NCCCCC(C(=O)O
    P(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)
    N; CC(C)(C)OC(=O)NCCCC[CH](N)C(=O)O[P](O
    )(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(
    N)ncnc23; CC(C)(C)OC(=O)NCCCC[C@H](N)C(=
    O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@
    H]1O)n2cnc3c(N)ncnc23; O=C(OC(C)(C)C)NCC
    CCC(N)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc1
    2)N)C(O)C3O    		 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2S)-2-azanyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
    19886
    BLL
    DB02704
    ZINC000003964411    		 2 C40 H44 N2 O6 InChI=1S/C40H44N2O6/c43-3
    3-23-27-15-7-9-17-29(27)3
    5(33)41-39(47)31(21-19-25
    -11-3-1-4-12-25)37(45)38(
    46)32(22-20-26-13-5-2-6-1
    4-26)40(48)42-36-30-18-10
    -8-16-28(30)24-34(36)44/h
    1-18,31-38,43-46H,19-24H2
    ,(H,41,47)(H,42,48)/t31-,
    32-,33-,34-,35+,36+,37-,3
    8-/m1/s1;
    GQKBYZPVKVXMJL-LAFNQVRVSA-N    		 c1ccc(cc1)CC[C@H]([C@H]([C@@H]([C@@H](CC
    c2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)
    O)C(=O)N[C@H]5c6ccccc6C[C@H]5O; O[CH]1Cc
    2ccccc2[CH]1NC(=O)[CH](CCc3ccccc3)[CH](O
    )[CH](O)[CH](CCc4ccccc4)C(=O)N[CH]5[CH](
    O)Cc6ccccc56; O=C(NC2c1ccccc1CC2O)C(CCc3
    ccccc3)C(O)C(O)C(C(=O)NC5c4ccccc4CC5O)CC
    c6ccccc6; c1ccc(cc1)CCC(C(C(C(CCc2ccccc2
    )C(=O)NC3c4ccccc4CC3O)O)O)C(=O)NC5c6cccc
    c6CC5O; O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C
    @H](CCc3ccccc3)[C@@H](O)[C@H](O)[C@@H](C
    Cc4ccccc4)C(=O)N[C@@H]5[C@H](O)Cc6ccccc5
    6    		 (2R,3R,4R,5R)-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]-2,5-BIS(2-PHENYLETHYL)HEXANEDIAMIDE
    19887
    BLM    		 39 C55 H85 N17 O21 S3 InChI=1S/C55H85N17O21S3/c
    1-20-33(69-46(72-44(20)58
    )25(12-31(57)76)64-13-24(
    56)45(59)82)50(86)71-35(4
    1(26-14-61-19-65-26)91-54
    -43(39(80)37(78)29(15-73)
    90-54)92-53-40(81)42(93-5
    5(60)88)38(79)30(16-74)89
    -53)51(87)66-22(3)36(77)2
    1(2)47(83)70-34(23(4)75)4
    9(85)63-10-8-32-67-28(18-
    94-32)52-68-27(17-95-52)4
    8(84)62-9-7-11-96(5)6/h14
    ,17-19,21-25,29-30,34-43,
    53-54,64,73-75,77-81,96H,
    7-13,15-16,56H2,1-6H3,(H2
    ,57,76)(H2,59,82)(H2,60,8
    8)(H,61,65)(H,62,84)(H,63
    ,85)(H,66,87)(H,70,83)(H,
    71,86)(H2,58,69,72)/t21-,
    22+,23+,24-,25-,29-,30+,3
    4-,35-,36-,37+,38+,39-,40
    -,41-,42-,43-,53+,54-/m0/
    s1;
    ZGCQRJQBETWECF-UAPAGMARSA-N    		 C[CH](O)[CH](NC(=O)[CH](C)[CH](O)[CH](C)
    NC(=O)[CH](NC(=O)c1nc(nc(N)c1C)[CH](CC(N
    )=O)NC[CH](N)C(N)=O)[CH](O[CH]2O[CH](CO)
    [CH](O)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O
    )[CH](OC(N)=O)[CH]3O)c4c[nH]cn4)C(=O)NCC
    c5scc(n5)c6scc(n6)C(=O)NCCC[SH](C)C; O=C
    (N)C(N)CNC(c1nc(N)c(c(n1)C(=O)NC(C(=O)NC
    (C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c3nc(C
    (=O)NCCCS(C)C)cs3)C(O)C)C)C(OC5OC(CO)C(O
    )C(O)C5OC4OC(CO)C(O)C(OC(=O)N)C4O)c6ncnc
    6)C)CC(=O)N; Cc1c(nc(nc1N)C(CC(=O)N)NCC(
    C(=O)N)N)C(=O)NC(C(c2c[nH]cn2)OC3C(C(C(C
    (O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)
    C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCc5
    nc(cs5)c6nc(cs6)C(=O)NCCCS(C)C)O; Cc1c(n
    c(nc1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C
    (=O)N[C@@H]([C@H](c2c[nH]cn2)O[C@H]3[C@H
    ]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4
    [C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N
    )O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@
    @H]([C@@H](C)O)C(=O)NCCc5nc(cs5)c6nc(cs6
    )C(=O)NCCCS(C)C)O; C[C@@H](O)[C@H](NC(=O
    )[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](
    NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H
    ](N)C(N)=O)[C@@H](O[C@@H]2O[C@@H](CO)[C@
    @H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C
    @@H](O)[C@H](OC(N)=O)[C@@H]3O)c4c[nH]cn4
    )C(=O)NCCc5scc(n5)c6scc(n6)C(=O)NCCC[SH]
    (C)C    		 BLEOMYCIN A2;
    N1-[3-(DIMETHYLSULFONIO)-PROPYL]BLEOMYCINAMIDE
    19888
    BLN
    CHEMBL153813
    DB03767
    ZINC000006616189    		 1 C21 H30 N4 O4 InChI=1S/C21H30N4O4/c1-16
    (2)12-19(24-21(27)25-8-10
    -28-11-9-25)20(26)23-18(1
    3-22)15-29-14-17-6-4-3-5-
    7-17/h3-7,16,18-19H,8-12,
    14-15H2,1-2H3,(H,23,26)(H
    ,24,27)/t18-,19+/m1/s1;
    LXEDKIMJQBOMSU-MOPGFXCFSA-N    		 CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](
    COCc2ccccc2)C#N; O=C(NC(C(=O)NC(C#N)COCc
    1ccccc1)CC(C)C)N2CCOCC2; CC(C)C[CH](NC(=
    O)N1CCOCC1)C(=O)N[CH](COCc2ccccc2)C#N; C
    C(C)C[C@@H](C(=O)N[C@@H](COCc1ccccc1)C#N
    )NC(=O)N2CCOCC2; CC(C)CC(C(=O)NC(COCc1cc
    ccc1)C#N)NC(=O)N2CCOCC2    		 MORPHOLINE-4-CARBOXYLIC ACID [1S-(2-BENZYLOXY-1R-CYANO-ETHYLCARBAMOYL)-3-METHYL-BUTYL]AMIDE
    19889
    BLO
    ZINC000004096233    		 5 C17 H25 N7 O6 InChI=1S/C17H25N7O6/c1-23
    (16(19)20)6-4-9(18)8-12(2
    6)21-10-2-3-13(30-14(10)1
    5(27)28)24-7-5-11(25)22-1
    7(24)29/h2-3,5,7,9-10,13-
    14H,4,6,8,18H2,1H3,(H3,19
    ,20)(H,21,26)(H,27,28)(H,
    22,25,29)/t9-,10-,13+,14-
    /m0/s1;
    REIIQZAQCCFGIJ-ZNIXKSQXSA-N    		 [H]/N=C(\N)/N(C)CC[C@@H](CC(=O)N[C@H]1C=
    C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)O)N
    ; CN(CC[CH](N)CC(=O)N[CH]1C=C[CH](O[CH]1
    C(O)=O)N2C=CC(=NC2=O)O)C(N)=N; [H]N=C(N)
    N(C)CCC(CC(=O)NC1C=CC(OC1C(=O)O)N2C=CC(=
    NC2=O)O)N; O=C1N=C(O)C=CN1C2OC(C(=O)O)C(
    C=C2)NC(=O)CC(N)CCN(C(=[N@H])N)C; CN(CC[
    C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(
    O)=O)N2C=CC(=NC2=O)O)C(N)=N    		 1-(4-{[(3R)-3-AMINO-5-{[(Z)-AMINO(IMINO)METHYL](METHYL)AMINO}PENTANOYL]AMINO}-2,3,4-TRIDEOXY-D-ERYTHRO-HEX-2-ENOPYRANURONOSYL)-4-HYDROXYPYRIMIDIN-2(1H)-ONE;
    DEAMINOHYDROXY BLASTICIDIN-S
    19890
    BLP
    ZINC000016052081    		 2 C17 H20 N5 O9 P InChI=1S/C17H20N5O9P/c1-1
    0-16(24)13(11(6-18-10)9-3
    1-32(28,29)30)7-20-21-15(
    23)8-19-17(25)12-4-2-3-5-
    14(12)22(26)27/h2-6,20,24
    H,7-9H2,1H3,(H,19,25)(H,2
    1,23)(H2,28,29,30);
    AJHNLRARXNOGMZ-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccccc1C(=O)NCC(=O)NNCc2c(c
    nc(c2O)C)COP(=O)(O)O; Cc1c(c(c(cn1)COP(=
    O)(O)O)CNNC(=O)CNC(=O)c2ccccc2[N+](=O)[O
    -])O; Cc1ncc(CO[P](O)(O)=O)c(CNNC(=O)CNC
    (=O)c2ccccc2[N+]([O-])=O)c1O    		 (5-HYDROXY-6-METHYL-4-((2-(2-(2-NITROBENZAMIDO)ACETYL)HYDRAZINYL)METHYL)PYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE
    19891
    BLQ
    ZINC000100056740    		 4 C17 H15 N3 O6 InChI=1S/C17H15N3O6/c21-1
    4-6-5-12(9-13(14)17(25)26
    )20-19-11-3-1-10(2-4-11)1
    6(24)18-8-7-15(22)23/h1-6
    ,9,19H,7-8H2,(H,18,24)(H,
    22,23)(H,25,26)/b20-12+;
    KONZVQJABTUMFX-UDWIEESQSA-N    		 c1cc(ccc1C(=O)NCCC(=O)O)NN=C2C=CC(=O)C(=
    C2)C(=O)O; OC(=O)CCNC(=O)c1ccc(N\N=C2/C=
    CC(=O)C(=C2)C(O)=O)cc1; O=C2C=C\C(=N/Nc1
    ccc(C(=O)NCCC(=O)O)cc1)C=C2C(=O)O; c1cc(
    ccc1C(=O)NCCC(=O)O)N/N=C/2\C=CC(=O)C(=C2
    )C(=O)O; OC(=O)CCNC(=O)c1ccc(NN=C2C=CC(=
    O)C(=C2)C(O)=O)cc1    		 (3E)-3-({4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazono)-6-oxocyclohexa-1,4-diene-1-carboxylic acid;
    balsalazide
    19892
    BLR
    CHEMBL501680
    ZINC000018007499    		 36 C33 H36 N4 O6 InChI=1S/C33H36N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h7-8,13-14,34-35H,1-2,
    9-12,15H2,3-6H3,(H,36,43)
    (H,37,42)(H,38,39)(H,40,4
    1)/b26-13-,27-14-;
    BPYKTIZUTYGOLE-IFADSCNNSA-N    		 Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C=C)C)Cc3c
    (c(c([nH]3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(
    =O)O)CCC(=O)O; Cc1c(c([nH]c1/C=C\2/C(=C(
    C(=O)N2)C=C)C)Cc3c(c(c([nH]3)/C=C\4/C(=C
    (C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O; CC1=
    C(C=C)C(NC1=O)=Cc2[nH]c(Cc3[nH]c(C=C4NC(
    =O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)
    c2C; CC1=C(C=C)C(/NC1=O)=C/c2[nH]c(Cc3[n
    H]c(\C=C4/NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=
    O)c(CCC(O)=O)c2C    		 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;
    Bilirubin IX alpha
    19893
    BLS
    CHEMBL476894
    ZINC000003594207    		 8 C17 H26 N8 O5 InChI=1S/C17H26N8O5/c1-24
    (16(20)21)6-4-9(18)8-12(2
    6)22-10-2-3-13(30-14(10)1
    5(27)28)25-7-5-11(19)23-1
    7(25)29/h2-3,5,7,9-10,13-
    14H,4,6,8,18H2,1H3,(H3,20
    ,21)(H,22,26)(H,27,28)(H2
    ,19,23,29)/t9-,10-,13+,14
    -/m0/s1;
    CXNPLSGKWMLZPZ-ZNIXKSQXSA-N    		 CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@
    @H]1C(O)=O)N2C=CC(=NC2=O)N)C(N)=N; [H]/N
    =C(\N)/N(C)CC[C@@H](CC(=O)N[C@H]1C=C[C@@
    H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)N; CN(
    CC[CH](N)CC(=O)N[CH]1C=C[CH](O[CH]1C(O)=
    O)N2C=CC(=NC2=O)N)C(N)=N; [H]N=C(N)N(C)C
    CC(CC(=O)NC1C=CC(OC1C(=O)O)N2C=CC(=NC2=O
    )N)N; O=C1N=C(N)C=CN1C2OC(C(=O)O)C(C=C2)
    NC(=O)CC(N)CCN(C(=[N@H])N)C    		 BLASTICIDIN S
    19894
    BLT    		 1 C9 H18 O9 S Se InChI=1S/C9H20O9SSe/c10-1
    -7(18-19(15,16)17)5(12)3-
    20-4-6(13)9(14)8(20)2-11/
    h5-14H,1-4H2,(H2-,15,16,1
    7)/p-2/t5-,6+,7+,8+,9-,20
    +/m0/s1;
    WLNWUNIGATZIKW-KNCZUUIASA-L    		 C1[C@H]([C@@H]([C@H]([Se@@+]1C[C@@H]([C@
    @H](CO)OS([O-])([O-])[O-])O)CO)O)O; OC[C
    @@H](O[S]([O-])([O-])[O-])[C@@H](O)C[Se@
    +]1C[C@@H](O)[C@H](O)[C@H]1CO; [O-]S([O-
    ])([O-])OC(CO)C(O)C[Se+]1C(CO)C(O)C(O)C1
    ; C1C(C(C([Se+]1CC(C(CO)OS([O-])([O-])[O
    -])O)CO)O)O; OC[CH](O[S]([O-])([O-])[O-]
    )[CH](O)C[Se+]1C[CH](O)[CH](O)[CH]1CO    		 1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL]EPISELENONIUMYLIDENE]-D-ARABINITOL INNER SALT;
    DIASTEREOMER OF SELENO-SALACINOL
    19895
    BLV
    DB02864
    ZINC000014880505    		 5 C33 H34 N4 O6 InChI=1S/C33H34N4O6/c1-7-
    20-16(3)24(13-26-18(5)22(
    32(42)36-26)9-11-30(38)39
    )34-28(20)14-25-17(4)21(8
    -2)29(35-25)15-27-19(6)23
    (33(43)37-27)10-12-31(40)
    41/h7-8,13-15,34-35H,1-2,
    9-12H2,3-6H3,(H,36,42)(H,
    38,39)(H,40,41)/b25-14-,2
    6-13-,29-15-;
    ISQGGWQAVOHBFX-BGSBWKAWSA-N    		 CC1=C(CCC(O)=O)C(=O)NC1=Cc2[nH]c(C=C3NC(
    =CC4=NC(=O)C(=C4C)CCC(O)=O)C(=C3C)C=C)c(
    C=C)c2C; Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C
    CC(=O)O)C)\C=C/3\C(=C(C(=CC4=NC(=O)C(=C4
    C)CCC(=O)O)N3)C=C)C)C=C; CC1=C(CCC(O)=O)
    C(=O)N\C1=C/c2[nH]c(\C=C3/N/C(=C\C4=NC(=
    O)C(=C4C)CCC(O)=O)C(=C3C)C=C)c(C=C)c2C;
    Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)CCC(=O)O)C
    )C=C3C(=C(C(=CC4=NC(=O)C(=C4C)CCC(=O)O)N
    3)C=C)C)C=C    		 BILIVERDIN IX GAMMA CHROMOPHORE
    19896
    BLY    		 0 C5 H16 B N2 O2 InChI=1S/C5H15BN2O2/c7-4-
    2-1-3-5(8)6(9)10/h5,9-10H
    ,1-4,7-8H2/p+1/t5-/m0/s1;
    PZVAGZRLDYQMPS-YFKPBYRVSA-O    		 N[C@@H](CCCC[NH3+])B(O)O; B([C@H](CCCC[N
    H3+])N)(O)O; N[CH](CCCC[NH3+])B(O)O; B(C
    (CCCC[NH3+])N)(O)O; OB(O)C(N)CCCC[NH3+]    		 LYSINE BORONIC ACID
    19897
    BLZ
    CHEMBL222419
    DB07471
    ZINC000016052682    		 2 C22 H20 Cl N3 O4 S InChI=1S/C22H20ClN3O4S/c1
    -12(13-6-4-5-7-14(13)23)3
    0-19-10-20(31-21(19)22(24
    )27)26-11-25-15-8-17(28-2
    )18(29-3)9-16(15)26/h4-12
    H,1-3H3,(H2,24,27)/t12-/m
    1/s1;
    UHCHLTQBLNUYRT-GFCCVEGCSA-N    		 CC(c1ccccc1Cl)Oc2cc(sc2C(=O)N)n3cnc4c3cc
    (c(c4)OC)OC; Clc1ccccc1C(Oc4c(sc(n3cnc2c
    c(OC)c(OC)cc23)c4)C(=O)N)C; C[C@H](c1ccc
    cc1Cl)Oc2cc(sc2C(=O)N)n3cnc4c3cc(c(c4)OC
    )OC; COc1cc2ncn(c3sc(C(N)=O)c(O[C@H](C)c
    4ccccc4Cl)c3)c2cc1OC; COc1cc2ncn(c3sc(C(
    N)=O)c(O[CH](C)c4ccccc4Cl)c3)c2cc1OC    		 5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CHLOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE
    19898
    BM0
    CHEMBL1198608
    ZINC000015783059    		 38 C8 H15 N2 InChI=1S/C8H15N2/c1-3-4-5
    -10-7-6-9(2)8-10/h6-8H,3-
    5H2,1-2H3/q+1;
    IQQRAVYLUAZUGX-UHFFFAOYSA-N    		 C(C)CCn1cc[n+](c1)C; CCCCn1cc[n+](C)c1;
    CCCCn1cc[n+](c1)C    		 1-butyl-3-methyl-1H-imidazol-3-ium;
    1-butyl-3-methylimidazolium
    19899
    BM1
    CHEMBL430639
    DB07472
    ZINC000003871749    		 1 C17 H15 N O S InChI=1S/C17H15NOS/c1-12-
    5-4-6-13(11-12)17-15-8-3-
    2-7-14(15)16(19)18(17)9-1
    0-20-17/h2-8,11H,9-10H2,1
    H3/t17-/m1/s1;
    FQVDJZWFSZSGGA-QGZVFWFLSA-N    		 O=C2c1c(cccc1)C3(SCCN23)c4cccc(c4)C; Cc1
    cccc(c1)C23c4ccccc4C(=O)N2CCS3; Cc1cccc(
    c1)[C@@]23c4ccccc4C(=O)N2CCS3; Cc1cccc(c
    1)[C]23SCCN2C(=O)c4ccccc34; Cc1cccc(c1)[
    C@]23SCCN2C(=O)c4ccccc34    		 (R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-5(9BH)-ONE;
    BM+21.1326
    19900
    BM2
    CHEMBL138783
    ZINC000003831642    		 1 C23 H32 N6 O5 S InChI=1S/C23H32N6O5S/c24-
    23(25)26-11-3-8-21(31)27-
    14-18-7-4-12-29(18)22(32)
    20(15-30)28-35(33,34)19-1
    0-9-16-5-1-2-6-17(16)13-1
    9/h1-2,5-6,9-10,13,18,20,
    28,30H,3-4,7-8,11-12,14-1
    5H2,(H,27,31)(H4,24,25,26
    )/t18-,20-/m0/s1;
    NTVCMEJZWNSEFW-ICSRJNTNSA-N    		 O=C(N1C(CNC(=O)CCCNC(=[N@H])N)CCC1)C(NS(
    =O)(=O)c3cc2ccccc2cc3)CO; NC(=N)NCCCC(=O
    )NC[C@@H]1CCCN1C(=O)[C@H](CO)N[S](=O)(=O
    )c2ccc3ccccc3c2; c1ccc2cc(ccc2c1)S(=O)(=
    O)N[C@@H](CO)C(=O)N3CCC[C@H]3CNC(=O)CCCN
    C(=N)N; NC(=N)NCCCC(=O)NC[CH]1CCCN1C(=O)
    [CH](CO)N[S](=O)(=O)c2ccc3ccccc3c2; c1cc
    c2cc(ccc2c1)S(=O)(=O)NC(CO)C(=O)N3CCCC3C
    NC(=O)CCCNC(=N)N    		 S-(R*,R*)]-4-[AMINOIMINOMETHYL)AMINO]-N-[[1-[3-HYDROXY -2-[(2-NAPHTHALENYLSULFONYL)AMINO]-1-OXOPROPYL]-2-PYRROLIDINYL] METHYL]BUTANAMIDE;
    BMS-186282
    19901
    BM3
    CHEMBL1231391
    ZINC000004096030    		 0 C8 H15 N O6 InChI=1S/C8H15NO6/c1-3(11
    )9-5-7(13)6(12)4(2-10)15-
    8(5)14/h4-8,10,12-14H,2H2
    ,1H3,(H,9,11)/t4-,5+,6-,7
    -,8+/m1/s1;
    OVRNDRQMDRJTHS-UOLFYFMNSA-N    		 CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1
    O; CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@
    H]1O)CO)O)O; CC(=O)N[C@@H]1[C@@H](O)O[C@
    H](CO)[C@@H](O)[C@@H]1O; O=C(NC1C(O)C(O)
    C(OC1O)CO)C; CC(=O)NC1C(C(C(OC1O)CO)O)O    		 2-acetamido-2-deoxy-alpha-D-mannopyranose;
    N-acetyl-alpha-D-mannosamine;
    2-acetamido-2-deoxy-alpha-D-mannose;
    2-acetamido-2-deoxy-D-mannose;
    2-acetamido-2-deoxy-mannose;
    2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-MANNOPYRANOSE
    19902
    BM4
    ZINC000038995991    		 1 C37 H58 N2 O2 InChI=1S/C37H58N2O2/c1-3-
    36(32-18-16-20-34(40)28-3
    2)22-10-14-26-38(30-36)24
    -12-8-6-5-7-9-13-25-39-27
    -15-11-23-37(4-2,31-39)33
    -19-17-21-35(41)29-33/h16
    -21,28-29,40-41H,3-15,22-
    27,30-31H2,1-2H3/t36-,37+;
    ZZKZUUMHRSWLQQ-JXLNJXQWSA-N    		 CC[C]1(CCCCN(CCCCCCCCCN2CCCC[C](CC)(C2)c
    3cccc(O)c3)C1)c4cccc(O)c4; CC[C@]1(CCCCN
    (CCCCCCCCCN2CCCC[C@@](CC)(C2)c3cccc(O)c3
    )C1)c4cccc(O)c4; CCC1(CCCCN(C1)CCCCCCCCC
    N2CCCCC(C2)(CC)c3cccc(c3)O)c4cccc(c4)O;
    CC[C@]1(CCCC[N@](C1)CCCCCCCCC[N@]2CCCC[C
    @](C2)(CC)c3cccc(c3)O)c4cccc(c4)O; Oc1cc
    cc(c1)C2(CC)CCCCN(C2)CCCCCCCCCN4CCCCC(c3
    cccc(O)c3)(CC)C4    		 3-[(3R)-3-ethyl-1-{9-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]nonyl}azepan-3-yl]phenol
    19903
    BM5
    DB07473
    ZINC000003871752    		 1 C18 H15 N O3 S InChI=1S/C18H15NO3S/c1-22
    -17(21)15-11-23-18(12-7-3
    -2-4-8-12)14-10-6-5-9-13(
    14)16(20)19(15)18/h2-10,1
    5H,11H2,1H3/t15-,18+/m0/s
    1;
    JYIHODAXBBPFQF-MAUKXSAKSA-N    		 COC(=O)[CH]1CS[C]2(N1C(=O)c3ccccc23)c4cc
    ccc4; COC(=O)[C@@H]1CS[C@]2(N1C(=O)c3ccc
    cc23)c4ccccc4; COC(=O)C1CSC2(N1C(=O)c3c2
    cccc3)c4ccccc4; O=C2c1c(cccc1)C3(SCC(N23
    )C(=O)OC)c4ccccc4; COC(=O)[C@@H]1CS[C@]2
    (N1C(=O)c3c2cccc3)c4ccccc4    		 (R)-(+) 5(9BH)-OXO-9B-PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-3-CARBOXYLIC ACID METHYL ESTER;
    BM +50.0934
    19904
    BM6    		 7 C24 H27 O4 InChI=1S/C24H28O4/c1-22(2
    )11-12-23(3,4)20-15-18(9-
    10-19(20)22)24(27-13-14-2
    8-24)17-7-5-16(6-8-17)21(
    25)26/h5-10,15H,11-14H2,1
    -4H3,(H,25,26)/p-1;
    ZZUKALQMHNSWTK-UHFFFAOYSA-M    		 [O-]C(=O)c1ccc(cc1)C2(OCCO2)c3ccc4c(c3)C
    (C)(C)CCC4(C)C; CC1(C)CCC(C)(C)c2cc(ccc1
    2)C3(OCCO3)c4ccc(cc4)C([O-])=O; CC1(CCC(
    c2c1ccc(c2)C3(OCCO3)c4ccc(cc4)C(=O)[O-])
    (C)C)C    		 4-[2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-[1,3]DIOXOLAN-2-YL]-BENZOIC ACID;
    BMS649
    19905
    BM7
    ZINC000004228290    		 1 C8 H15 N O6 InChI=1S/C8H15NO6/c1-3(11
    )9-5-7(13)6(12)4(2-10)15-
    8(5)14/h4-8,10,12-14H,2H2
    ,1H3,(H,9,11)/t4-,5+,6-,7
    -,8-/m1/s1;
    OVRNDRQMDRJTHS-OZRXBMAMSA-N    		 CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1
    O; C1(OC(C(C(C1NC(=O)C)O)O)CO)O; CC(=O)N
    [C@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
    ; CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H]
    (O)[C@@H]1O; CC(=O)NC1C(C(C(OC1O)CO)O)O    		 2-acetamido-2-deoxy-beta-D-mannopyranose;
    N-acetyl-beta-D-mannosamine;
    2-acetamido-2-deoxy-beta-D-mannose;
    2-acetamido-2-deoxy-D-mannose;
    2-acetamido-2-deoxy-mannose;
    2-(acetylamino)-2-deoxy-beta-D-mannopyranose
    19906
    BM8
    CHEMBL11825
    ZINC000000006701    		 2 C14 H12 N2 S InChI=1S/C14H12N2S/c1-9-8
    -10(6-7-11(9)15)14-16-12-
    4-2-3-5-13(12)17-14/h2-8H
    ,15H2,1H3;
    IDBCUMFOZBUJCL-UHFFFAOYSA-N    		 Cc1cc(ccc1N)c2sc3ccccc3n2; Cc1cc(ccc1N)c
    2nc3ccccc3s2    		 4-(1,3-benzothiazol-2-yl)-2-methyl-aniline
    19907
    BM9
    CHEMBL138877
    ZINC000003831647    		 1 C25 H34 N6 O5 S InChI=1S/C25H34N6O5S/c26-
    25(27)30-11-3-7-19(15-30)
    23(33)28-14-20-8-4-12-31(
    20)24(34)22(16-32)29-37(3
    5,36)21-10-9-17-5-1-2-6-1
    8(17)13-21/h1-2,5-6,9-10,
    13,19-20,22,29,32H,3-4,7-
    8,11-12,14-16H2,(H3,26,27
    )(H,28,33)/t19-,20-,22-/m
    0/s1;
    JWNJPEKBZMEXIU-ONTIZHBOSA-N    		 c1ccc2cc(ccc2c1)S(=O)(=O)NC(CO)C(=O)N3CC
    CC3CNC(=O)C4CCCN(C4)C(=N)N; O=C(N2C(CNC(
    =O)C1CCCN(C(=[N@H])N)C1)CCC2)C(NS(=O)(=O
    )c4cc3ccccc3cc4)CO; NC(=N)N1CCC[CH](C1)C
    (=O)NC[CH]2CCCN2C(=O)[CH](CO)N[S](=O)(=O
    )c3ccc4ccccc4c3; NC(=N)N1CCC[C@@H](C1)C(
    =O)NC[C@@H]2CCCN2C(=O)[C@H](CO)N[S](=O)(
    =O)c3ccc4ccccc4c3; [H]/N=C(\N)/N1CCC[C@@
    H](C1)C(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)N
    S(=O)(=O)c3ccc4ccccc4c3    		 [S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALENYLSULFONYL)-L-SERYL]-3-PYRROLIDINYL]METHYL]-3-PIPERIDENECARBOXA MIDE;
    BMS-189090
    19908
    BMA
    ZINC000003830679    		 1476 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    11H,1H2/t2-,3-,4+,5+,6-/m
    1/s1;
    WQZGKKKJIJFFOK-RWOPYEJCSA-N    		 OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@
    H]1O; C(C1C(C(C(C(O1)O)O)O)O)O; OC[CH]1O
    [CH](O)[CH](O)[CH](O)[CH]1O; C([C@@H]1[C
    @H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O; O
    C1C(O)C(OC(O)C1O)CO    		 beta-D-mannopyranose;
    beta-D-mannose;
    D-mannose;
    mannose
    19909
    BMB
    CHEMBL575256
    ZINC000049695594    		 4 C37 H47 N5 O3 InChI=1S/C37H47N5O3/c1-3-
    31(38-2)35(43)41-34-29(23
    -24-39-25-26-13-7-4-8-14-
    26)19-20-30-21-22-32(42(3
    0)37(34)45)36(44)40-33(27
    -15-9-5-10-16-27)28-17-11
    -6-12-18-28/h4-18,29-34,3
    8-39H,3,19-25H2,1-2H3,(H,
    40,44)(H,41,43)/t29-,30+,
    31+,32+,34+/m1/s1;
    NVNDSZWHCFDEAR-UCDLYESDSA-N    		 CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@
    H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CCNC
    c5ccccc5)NC; CC[CH](NC)C(=O)N[CH]1[CH](C
    CNCc2ccccc2)CC[CH]3CC[CH](N3C1=O)C(=O)NC
    (c4ccccc4)c5ccccc5; CCC(C(=O)NC1C(CCC2CC
    C(N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CCNCc
    5ccccc5)NC; CC[C@H](NC)C(=O)N[C@H]1[C@@H
    ](CCNCc2ccccc2)CC[C@H]3CC[C@H](N3C1=O)C(
    =O)NC(c4ccccc4)c5ccccc5; O=C(NC(c1ccccc1
    )c2ccccc2)C4N3C(=O)C(NC(=O)C(NC)CC)C(CCC
    3CC4)CCNCc5ccccc5    		 (3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-N-(diphenylmethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
    19910
    BMC
    ZINC000026420154    		 4 C12 H10 N2 O4 InChI=1S/C12H10N2O4/c1-14
    -9(12(15)16)5-8(13-14)7-2
    -3-10-11(4-7)18-6-17-10/h
    2-5H,6H2,1H3,(H,15,16);
    OFBLUTIPOCAQPA-UHFFFAOYSA-N    		 Cn1nc(cc1C(O)=O)c2ccc3OCOc3c2; O=C(O)c1c
    c(nn1C)c2ccc3OCOc3c2; Cn1c(cc(n1)c2ccc3c
    (c2)OCO3)C(=O)O    		 3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazole-5-carboxylic acid
    19911
    BMD
    CHEMBL1231396
    DB02121
    ZINC000001586734    		 8 C4 H9 N O InChI=1S/C4H9NO/c1-2-3-4(
    5)6/h2-3H2,1H3,(H2,5,6);
    DNSISZSEWVHGLH-UHFFFAOYSA-N    		 O=C(N)CCC; CCCC(=O)N; CCCC(N)=O BUTYRAMIDE
    19912
    BME
    CHEMBL254951
    DB03345
    ZINC000008216595    		 15 C2 H6 O S InChI=1S/C2H6OS/c3-1-2-4/
    h3-4H,1-2H2;
    DGVVWUTYPXICAM-UHFFFAOYSA-N    		 C(CS)O; OCCS BETA-MERCAPTOETHANOL
    19913
    BMF
    CHEMBL3133807
    ZINC000095616589    		 28 C17 H20 N6 O4 S InChI=1S/C17H20N6O4S/c1-5
    -27-17(24)18-15-9-14(21-2
    3-11(3)19-20-16(15)23)12-
    7-6-10(2)13(8-12)22-28(4,
    25)26/h6-9,22H,5H2,1-4H3,
    (H,18,24);
    UYBRROMMFMPJAN-UHFFFAOYSA-N    		 CCOC(=O)Nc1cc(nn2c(C)nnc12)c3ccc(C)c(N[S
    ](C)(=O)=O)c3; c1(ccc(C)c(c1)NS(=O)(C)=O
    )c2nn3c(c(NC(OCC)=O)c2)nnc3C; CCOC(=O)Nc
    1cc(nn2c1nnc2C)c3ccc(c(c3)NS(=O)(=O)C)C    		 Bromosporine;
    ethyl (3-methyl-6-{4-methyl-3-[(methylsulfonyl)amino]phenyl}[1,2,4]triazolo[4,3-b]pyridazin-8-yl)carbamate
    19914
    BMG    		 5 C15 H20 N4 O4 S InChI=1S/C15H20N4O4S/c1-8
    -12(11(5-20)9(2)21)17-13(
    15(22)23)14(8)24-10-3-18-
    6-16-7-19(18)4-10/h5-12,1
    7,21H,3-4H2,1-2H3/t8-,9-,
    11-,12-/m1/s1;
    FXUMZXFCLFWWAR-CNVPUSNMSA-N    		 C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2Cn3cnc
    [n+]3C2)[CH]1C)C([O-])=O; CC1C(NC(=C1SC2
    Cn3cnc[n+]3C2)C(=O)[O-])C(C=O)C(C)O; O=C
    C(C(O)C)C3NC(C([O-])=O)=C(SC2C[n+]1cncn1
    C2)C3C; C[C@@H]1[C@@H](NC(=C1S[C@@H]2Cn3
    cnc[n+]3C2)C(=O)[O-])[C@H](C=O)[C@@H](C)
    O; C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C
    @@H]2Cn3cnc[n+]3C2)[C@@H]1C)C([O-])=O    		 (4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-meth yl-4,5-dihydro-1H-pyrrole-2-carboxylate;
    (4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylthio)-5-((2S,3R)-3-hydroxy-1-oxobutan-2-yl)-4- methyl-4,5-dihydro-1H-pyrrole-2-carboxylate
    19915
    BMH    		 1 C15 H22 N4 O5 S InChI=1S/C15H22N4O5S/c1-7
    -11(10(8(2)20)14(21)22)17
    -12(15(23)24)13(7)25-9-3-
    18-5-16-6-19(18)4-9/h5-11
    ,15,17,20,23H,3-4H2,1-2H3
    ,(H,21,22)/t7-,8-,10-,11-
    ,15-/m1/s1;
    GJACIOMQYIQIKX-FGOODDOWSA-N    		 C[CH](O)[CH]([CH]1NC(=C(S[CH]2Cn3cnc[n+]
    3C2)[CH]1C)[CH](O)[O-])C(O)=O; CC1C(NC(=
    C1SC2Cn3cnc[n+]3C2)C(O)[O-])C(C(C)O)C(=O
    )O; O=C(O)C(C(O)C)C3NC(=C(SC2C[n+]1cncn1
    C2)C3C)C([O-])O; C[C@@H](O)[C@H]([C@@H]1
    NC(=C(S[C@H]2Cn3cnc[n+]3C2)[C@@H]1C)[C@H
    ](O)[O-])C(O)=O; C[C@@H]1[C@@H](NC(=C1S[
    C@H]2Cn3cnc[n+]3C2)C(O)[O-])[C@@H]([C@@H
    ](C)O)C(=O)O    		 5H-PYRAZOLO(1,2-A)(1,2,4)TRIAZOL-4-IUM, 6-((2-CARBOXY-6-(1-HYDROXYETHYL)-4-METHYL-7-OXO-1-AZABICYCLO(3.2.0)HEPT-2-EN-3-YL)THIO)-6,7-DIHYDRO-, HYDROXIDE, INNER SALT, (4R-(4ALPHA,5BETA,6BETA(R*)))-;
    BIAPENEM (HYDLYZED)
    19916
    BMI
    CHEMBL397666
    DB07474
    ZINC000016052301    		 1 C22 H19 N7 O InChI=1S/C22H19N7O/c1-14-
    10-16(29-9-8-23-13-29)11-
    18-20(14)28-21(27-18)19-1
    7(5-7-25-22(19)30)26-12-1
    5-4-2-3-6-24-15/h2-11,13H
    ,12H2,1H3,(H,27,28)(H2,25
    ,26,30);
    GLTRPHMPCVLOJS-UHFFFAOYSA-N    		 Cc1cc(cc2nc([nH]c12)C3=C(NCc4ccccn4)C=CN
    C3=O)n5ccnc5; O=C2NC=CC(NCc1ncccc1)=C2c5
    nc3c(c(cc(c3)n4ccnc4)C)n5; Cc1cc(cc2c1[n
    H]c(n2)C3=C(C=CNC3=O)NCc4ccccn4)n5ccnc5    		 3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]-4-[(PYRIDIN-2-YLMETHYL)AMINO]PYRIDIN-2(1H)-ONE
    19917
    BMJ
    ZINC000002037243    		 2 C15 H30 O2 InChI=1S/C15H30O2/c1-3-14
    (2)12-10-8-6-4-5-7-9-11-1
    3-15(16)17/h14H,3-13H2,1-
    2H3,(H,16,17)/t14-/m1/s1;
    XKLJLHAPJBUBNL-CQSZACIVSA-N    		 CCC(C)CCCCCCCCCCC(=O)O; CC[C@@H](C)CCCCC
    CCCCCC(O)=O; CC[CH](C)CCCCCCCCCCC(O)=O;
    CC[C@@H](C)CCCCCCCCCCC(=O)O; C(CC(CC)C)C
    CCCCCCCC(O)=O    		 (12R)-12-methyltetradecanoic acid
    19918
    BMK
    CHEMBL284237
    DB20240
    ZINC000025757829    		 6 C16 H15 N InChI=1S/C16H15N/c1-16-13
    -8-4-2-6-11(13)10-15(17-1
    6)12-7-3-5-9-14(12)16/h2-
    9,15,17H,10H2,1H3/t15-,16
    +/m1/s1;
    LBOJYSIDWZQNJS-CVEARBPZSA-N    		 C[C@@]12c3ccccc3C[C@@H](N1)c4c2cccc4; CC
    23c1c(cccc1)CC(N2)c4ccccc34; CC12c3ccccc
    3CC(N1)c4c2cccc4; C[C]12N[CH](Cc3ccccc13
    )c4ccccc24; C[C@]12N[C@H](Cc3ccccc13)c4c
    cccc24    		 (5S,10R)-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene
    19919
    BML
    CHEMBL57284
    ZINC000000404316    		 47 C6 H5 Br O InChI=1S/C6H5BrO/c7-5-1-3
    -6(8)4-2-5/h1-4,8H;
    GZFGOTFRPZRKDS-UHFFFAOYSA-N    		 Brc1ccc(O)cc1; c1cc(ccc1O)Br; Oc1ccc(Br)
    cc1    		 4-BROMOPHENOL
    19920
    BMM
    CHEMBL48339    		 1 C H3 Br InChI=1S/CH3Br/c1-2/h1H3;
    GZUXJHMPEANEGY-UHFFFAOYSA-N    		 BrC; CBr BROMOMETHANE
    19921
    BMN
    ZINC000098208703    		 0 C16 H19 O7 P InChI=1S/C16H19O7P/c1-21-
    14-7-11-5-3-2-4-10(11)6-1
    2(14)15-8-13(17)16(23-15)
    9-22-24(18,19)20/h2-7,13,
    15-17H,8-9H2,1H3,(H2,18,1
    9,20)/t13-,15+,16+/m0/s1;
    CYEAIBNOGXXKTF-NUEKZKHPSA-N    		 COc1cc2ccccc2cc1[C@H]3C[C@@H]([C@H](O3)C
    OP(=O)(O)O)O; O=P(O)(OCC3OC(c2cc1ccccc1c
    c2OC)CC3O)O; COc1cc2ccccc2cc1[CH]3C[CH](
    O)[CH](CO[P](O)(O)=O)O3; COc1cc2ccccc2cc
    1[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3;
    COc1cc2ccccc2cc1C3CC(C(O3)COP(=O)(O)O)O    		 (1R)-1,4-anhydro-2-deoxy-1-(3-methoxynaphthalen-2-yl)-5-O-phosphono-D-erythro-pentitol
    19922
    BMO
    CHEMBL290527
    ZINC000005432478    		 0 C32 H31 N5 InChI=1S/C32H31N5/c1-5-15
    -27-23(11-1)31(24-12-2-6-
    16-28(24)36-27)34-21-9-19
    -33-20-10-22-35-32-25-13-
    3-7-17-29(25)37-30-18-8-4
    -14-26(30)32/h1-8,11-18,3
    3H,9-10,19-22H2,(H,34,36)
    (H,35,37);
    WGBHBVVVCBOHMA-UHFFFAOYSA-N    		 C(CNCCCNc1c2ccccc2nc3ccccc13)CNc4c5ccccc
    5nc6ccccc46; c1ccc2c(c1)c(c3ccccc3n2)NCC
    CNCCCNc4c5ccccc5nc6c4cccc6; n2c1c(cccc1)
    c(c3c2cccc3)NCCCNCCCNc4c6c(nc5c4cccc5)cc
    cc6    		 N-ACRIDIN-9-YL-N'-[3-(ACRIDIN-9-YLAMINO)PROPYL]PROPANE-1,3-DIAMINE;
    1,3-PROPANEDIAMINE;
    N-9-ACRIDINYL-N -[3-(9-ACRIDINYLAMINO)PROPYL]
    19923
    BMP
    CHEMBL383923
    DB02890
    ZINC000024479522    		 220 C9 H13 N2 O10 P InChI=1S/C9H13N2O10P/c12-
    4-1-5(13)11(9(16)10-4)8-7
    (15)6(14)3(21-8)2-20-22(1
    7,18)19/h1,3,6-8,13-15H,2
    H2,(H,10,12,16)(H2,17,18,
    19)/t3-,6-,7-,8-/m1/s1;
    UDOBICLZEKUKCV-YXZULKJRSA-N    		 C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C
    @H](O2)COP(=O)(O)O)O)O)O; C1=C(N(C(=O)NC
    1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)O; O[CH]1
    [CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C(=O)N
    C(=O)C=C2O; O[C@H]1[C@@H](O)[C@@H](O[C@@
    H]1CO[P](O)(O)=O)N2C(=O)NC(=O)C=C2O; O=C
    1NC(=O)N(C(O)=C1)C2OC(C(O)C2O)COP(=O)(O)
    O    		 6-HYDROXYURIDINE-5'-PHOSPHATE
    19924
    BMQ
    CHEMBL1231399
    DB03668
    ZINC000001559604    		 44 C9 H13 N2 O10 P InChI=1S/C9H13N2O10P/c12-
    4-1-5(13)11(9(16)10-4)8-7
    (15)6(14)3(21-8)2-20-22(1
    7,18)19/h3,6-8,14-15H,1-2
    H2,(H,10,12,16)(H2,17,18,
    19)/t3-,6-,7-,8-/m1/s1;
    AODYJUNLDJOADV-YXZULKJRSA-N    		 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(
    O)=O)N2C(=O)CC(=O)NC2=O; O[CH]1[CH](O)[C
    H](O[CH]1CO[P](O)(O)=O)N2C(=O)CC(=O)NC2=
    O; O=P(O)(O)OCC2OC(N1C(=O)NC(=O)CC1=O)C(
    O)C2O; C1C(=O)NC(=O)N(C1=O)C2C(C(C(O2)CO
    P(=O)(O)O)O)O; C1C(=O)NC(=O)N(C1=O)[C@H]
    2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O    		 1-(5'-PHOSPHO-BETA-D-RIBOFURANOSYL)BARBITURIC ACID
    19925
    BMR    		 1 C16 H21 O13 P3 InChI=1S/C16H21O13P3/c1-2
    5-14-7-11-5-3-2-4-10(11)6
    -12(14)15-8-13(17)16(27-1
    5)9-26-31(21,22)29-32(23,
    24)28-30(18,19)20/h2-7,13
    ,15-17H,8-9H2,1H3,(H,21,2
    2)(H,23,24)(H2,18,19,20)/
    p-4/t13-,15+,16+/m0/s1;
    OYLYLYUMXXAEFZ-NUEKZKHPSA-J    		 COc1cc2ccccc2cc1[CH]3C[CH](O)[CH](CO[P](
    O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3; COc1cc
    2ccccc2cc1[C@H]3C[C@H](O)[C@@H](CO[P](O)
    (=O)O[P](O)(=O)O[P](O)(O)=O)O3; COc1cc2c
    cccc2cc1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O
    )OP(=O)(O)OP(=O)(O)O)O; COc1cc2ccccc2cc1
    C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)
    O    		 ((2R,3S,5R)-3-hydroxy-5-(3-methoxynaphthalen-2-yl)methyl-tetrahydrogen-triphosphate;
    dNaM-Triphosphate
    19926
    BMS    		 2 C29 H26 N2 O3 InChI=1S/C29H26N2O3/c1-29
    (2)14-13-23(21-15-19-5-3-
    4-6-26(19)30-17-21)24-16-
    20(9-12-25(24)29)27(32)31
    -22-10-7-18(8-11-22)28(33
    )34/h3-12,15-17,23H,13-14
    H2,1-2H3,(H,31,32)(H,33,3
    4);
    WBEIHCAWTAWTBK-UHFFFAOYSA-N    		 CC1(CCC(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)
    O)c4cc5ccccc5nc4)C; O=C(O)c1ccc(cc1)NC(=
    O)c2ccc5c(c2)C(c3cc4ccccc4nc3)CCC5(C)C;
    CC1(C)CC[CH](c2cnc3ccccc3c2)c4cc(ccc14)C
    (=O)Nc5ccc(cc5)C(O)=O; CC1(C)CC[C@H](c2c
    nc3ccccc3c2)c4cc(ccc14)C(=O)Nc5ccc(cc5)C
    (O)=O    		 4-[(4,4-DIMETHYL-1,2,3,4-TETRAHYDRO-[1,2']BINAPTHALENYL-7-CARBONYL)-AMINO]-BENZOIC ACID
    19927
    BMT
    CHEMBL1231401    		 0 C10 H19 N O3 InChI=1S/C10H19NO3/c1-4-5
    -6-7(2)9(12)8(11-3)10(13)
    14/h4-5,7-9,11-12H,6H2,1-
    3H3,(H,13,14)/b5-4+/t7-,8
    +,9-/m1/s1;
    AHQFCPOIMVMDEZ-UNISNWAASA-N    		 C/C=C/C[C@@H](C)[C@H]([C@@H](C(=O)O)NC)O
    ; CN[CH]([CH](O)[CH](C)CC=CC)C(O)=O; O=C
    (O)C(NC)C(O)C(C/C=C/C)C; CN[C@@H]([C@H](
    O)[C@H](C)C\C=C\C)C(O)=O; CC=CCC(C)C(C(C
    (=O)O)NC)O    		 4-METHYL-4-[(E)-2-BUTENYL]-4,N-METHYL-THREONINE
    19928
    BMU
    CHEMBL87277
    DB02277
    ZINC000000165878    		 6 C15 H19 Cl N4 O InChI=1S/C15H19ClN4O/c1-1
    5(2,3)12-9-13(20(4)19-12)
    18-14(21)17-11-7-5-10(16)
    6-8-11/h5-9H,1-4H3,(H2,17
    ,18,21);
    FWIJKWMXNHRSRO-UHFFFAOYSA-N    		 O=C(Nc1cc(nn1C)C(C)(C)C)Nc2ccc(Cl)cc2; C
    C(C)(C)c1cc(n(n1)C)NC(=O)Nc2ccc(cc2)Cl;
    Cn1nc(cc1NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C    		 1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-PHENYL)-UREA
    19929
    BMV
    CHEMBL351706
    DB12234
    ZINC000003925649    		 1 C25 H23 N5 O2 S2 InChI=1S/C25H23N5O2S2/c26
    -13-20-8-9-24-21(11-20)15
    -30(34(31,32)25-7-4-10-33
    -25)23(12-19-5-2-1-3-6-19
    )17-29(24)16-22-14-27-18-
    28-22/h1-11,14,18,23H,12,
    15-17H2,(H,27,28)/t23-/m1
    /s1;
    OLCWFLWEHWLBTO-HSZRJFAPSA-N    		 O=[S](=O)(N1Cc2cc(ccc2N(C[C@H]1Cc3ccccc3
    )Cc4c[nH]cn4)C#N)c5sccc5; O=[S](=O)(N1Cc
    2cc(ccc2N(C[CH]1Cc3ccccc3)Cc4c[nH]cn4)C#
    N)c5sccc5; c1ccc(cc1)CC2CN(c3ccc(cc3CN2S
    (=O)(=O)c4cccs4)C#N)Cc5c[nH]cn5; O=S(=O)
    (N3C(Cc1ccccc1)CN(c2ccc(C#N)cc2C3)Cc4ncn
    c4)c5sccc5; c1ccc(cc1)C[C@@H]2CN(c3ccc(c
    c3C[N@]2S(=O)(=O)c4cccs4)C#N)Cc5c[nH]cn5    		 3-BENZYL-1-(1H-IMIDAZOL-4-YLMETHYL)-4-(THIEN-2-YLSULFONYL)-2,3,4,5-TETRAHYDRO-1H-1,4-BENZODIAZEPINE-7-CARBONITRILE;
    BMS-214662
    19930
    BMW
    CHEMBL1684988
    ZINC000066074541    		 1 C23 H22 N6 O2 InChI=1S/C23H22N6O2/c30-1
    7-3-1-2-15(12-17)21-18-6-
    7-29(16-4-5-19-20(13-16)2
    5-14-24-19)22(18)27-23(26
    -21)28-8-10-31-11-9-28/h1
    -5,12-14,30H,6-11H2,(H,24
    ,25);
    NBBUAPYZXMAOGM-UHFFFAOYSA-N    		 Oc1cccc(c1)c2nc(nc3N(CCc23)c4ccc5[nH]cnc
    5c4)N6CCOCC6; c1cc(cc(c1)O)c2c3c(nc(n2)N
    4CCOCC4)N(CC3)c5ccc6c(c5)nc[nH]6; n1c4c(
    c(nc1N2CCOCC2)c3cccc(O)c3)CCN4c6ccc5ncnc
    5c6    		 3-[7-(1H-benzimidazol-5-yl)-2-(morpholin-4-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenol
    19931
    BMX    		 20 C8 H16 N O9 P InChI=1S/C8H16NO9P/c1-3(1
    0)9-5-7(12)6(11)4(18-8(5)
    13)2-17-19(14,15)16/h4-8,
    11-13H,2H2,1H3,(H,9,10)(H
    2,14,15,16)/t4-,5+,6-,7-,
    8+/m1/s1;
    BRGMHAYQAZFZDJ-UOLFYFMNSA-N    		 CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1
    O)COP(=O)(O)O)O)O; CC(=O)N[CH]1[CH](O)O[
    CH](CO[P](O)(O)=O)[CH](O)[CH]1O; CC(=O)N
    [C@@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@
    @H](O)[C@@H]1O; CC(=O)NC1C(C(C(OC1O)COP(
    =O)(O)O)O)O; O=P(O)(O)OCC1OC(O)C(NC(=O)C
    )C(O)C1O    		 2-acetamido-2-deoxy-6-O-phosphono-alpha-D-mannopyranose;
    2-(ACETYLAMINO)-2-DEOXY-6-O-PHOSPHONO-ALPHA-D-MANNOPYRANOSE;
    N-acetyl-6-O-phosphono-alpha-D-mannosamine;
    2-acetamido-2-deoxy-6-O-phosphono-alpha-D-mannose;
    2-acetamido-2-deoxy-6-O-phosphono-D-mannose;
    2-acetamido-2-deoxy-6-O-phosphono-mannose
    19932
    BMZ
    DB02287    		 6 C14 H13 N4 O InChI=1S/C14H12N4O/c15-13
    (16)8-5-6-10-11(7-8)18-14
    (17-10)9-3-1-2-4-12(9)19/
    h1-7,19H,(H3,15,16)(H,17,
    18)/p+1;
    URJKRCBBKTXOHS-UHFFFAOYSA-O    		 Oc3ccccc3c2nc1cc(ccc1n2)\C(=[NH2+])N; c1
    ccc(c(c1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)O
    ; NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ccccc3O    		 2-(2-HYDROXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
    19933
    BN1    		 3 C8 H10 N6 O4 InChI=1S/C8H10N6O4/c1-14-
    11-6(10-13-14)5-3(7(15)12
    -18-5)2-4(9)8(16)17/h4H,2
    ,9H2,1H3,(H,12,15)(H,16,1
    7);
    YXLQKZHKWIKJKC-UHFFFAOYSA-N    		 O=C(O)C(N)Cc1c(onc1O)c2nn(nn2)C; Cn1nnc(
    n1)c2onc(O)c2CC(N)C(O)=O; Cn1nc(nn1)c2c(
    c(no2)O)CC(C(=O)O)N    		 (S)-2-AMINO-3-[3-HYDROXY-5-(2-METHYL-2H-TETRAZOL-5-YL)ISOXAZOL-4-YL]PROPIONIC ACID;
    2-ME-TET-AMPA
    19934
    BN2
    DB04642
    ZINC000012504445    		 1 C21 H21 Cl3 N2 O5 InChI=1S/C21H21Cl3N2O5/c2
    2-15-8-5-4-7-14(15)20(29)
    26-21(30)25-13-11-16(23)1
    9(17(24)12-13)31-10-6-2-1
    -3-9-18(27)28/h4-5,7-8,11
    -12H,1-3,6,9-10H2,(H,27,2
    8)(H2,25,26,29,30);
    XQTOWNDCHQJXOQ-UHFFFAOYSA-N    		 OC(=O)CCCCCCOc1c(Cl)cc(NC(=O)NC(=O)c2ccc
    cc2Cl)cc1Cl; Clc1cc(cc(Cl)c1OCCCCCCC(=O)
    O)NC(=O)NC(=O)c2ccccc2Cl; c1ccc(c(c1)C(=
    O)NC(=O)Nc2cc(c(c(c2)Cl)OCCCCCCC(=O)O)Cl
    )Cl    		 7-[2,6-DICHLORO-4-({[(2-CHLOROBENZOYL)AMINO]CARBONYL}AMINO)PHENOXY]HEPTANOIC ACID;
    7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY}-HEPTANOIC ACID
    19935
    BN3
    DB04643
    ZINC000012504446    		 1 C18 H15 Cl3 N2 O5 InChI=1S/C18H15Cl3N2O5/c1
    9-10-3-5-12(13(20)8-10)17
    (26)23-18(27)22-15-6-4-11
    (9-14(15)21)28-7-1-2-16(2
    4)25/h3-6,8-9H,1-2,7H2,(H
    ,24,25)(H2,22,23,26,27);
    FYQVFMLCZJZZEM-UHFFFAOYSA-N    		 c1cc(c(cc1OCCCC(=O)O)Cl)NC(=O)NC(=O)c2cc
    c(cc2Cl)Cl; Clc2cc(OCCCC(=O)O)ccc2NC(=O)
    NC(=O)c1ccc(Cl)cc1Cl; OC(=O)CCCOc1ccc(NC
    (=O)NC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1    		 4-[3-CHLORO-4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)PHENOXY]BUTANOIC ACID;
    4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY}-BUTYRIC ACID
    19936
    BN4
    DB04644
    ZINC000012504447    		 1 C20 H20 Cl2 N2 O5 InChI=1S/C20H20Cl2N2O5/c1
    -11-12(2)17(29-9-3-4-18(2
    5)26)8-7-16(11)23-20(28)2
    4-19(27)14-6-5-13(21)10-1
    5(14)22/h5-8,10H,3-4,9H2,
    1-2H3,(H,25,26)(H2,23,24,
    27,28);
    FCEMCUPAYRPTLS-UHFFFAOYSA-N    		 Cc1c(C)c(OCCCC(O)=O)ccc1NC(=O)NC(=O)c2cc
    c(Cl)cc2Cl; Cc1c(c(ccc1NC(=O)NC(=O)c2ccc
    (cc2Cl)Cl)OCCCC(=O)O)C; O=C(c1ccc(Cl)cc1
    Cl)NC(=O)Nc2ccc(OCCCC(=O)O)c(c2C)C    		 4-[4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2,3-DIMETHYLPHENOXY]BUTANOIC ACID;
    4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHENOXY}-BUTYRIC ACID
    19937
    BN5
    DB04645
    ZINC000012504448    		 1 C20 H20 Cl2 N2 O5 InChI=1S/C20H20Cl2N2O5/c1
    -12-16(5-4-6-17(12)29-10-
    3-2-7-18(25)26)23-20(28)2
    4-19(27)14-9-8-13(21)11-1
    5(14)22/h4-6,8-9,11H,2-3,
    7,10H2,1H3,(H,25,26)(H2,2
    3,24,27,28);
    NJJIFGCFUDDBSP-UHFFFAOYSA-N    		 Cc1c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)cccc1OCC
    CCC(O)=O; O=C(c1ccc(Cl)cc1Cl)NC(=O)Nc2cc
    cc(OCCCCC(=O)O)c2C; Cc1c(cccc1OCCCCC(=O)
    O)NC(=O)NC(=O)c2ccc(cc2Cl)Cl    		 5-[3-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2-METHYLPHENOXY]PENTANOIC ACID;
    5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY}-PENTANOIC ACID
    19938
    BN6
    ZINC000058650107    		 1 C35 H52 N6 O9 InChI=1S/C35H52N6O9/c1-21
    (2)20-50-35(49)39-28(24-9
    -5-3-6-10-24)31(44)40-41(
    19-23-15-16-23)34(48)37-2
    6(17-22-13-14-22)30(43)32
    (45)36-18-27(42)38-29(33(
    46)47)25-11-7-4-8-12-25/h
    4,7-8,11-12,21-24,26,28-3
    0,43H,3,5-6,9-10,13-20H2,
    1-2H3,(H,36,45)(H,37,48)(
    H,38,42)(H,39,49)(H,40,44
    )(H,46,47)/t26-,28-,29-,3
    0+/m0/s1;
    PLFWZBVXDUFZCY-ZVVXMFRTSA-N    		 CC(C)COC(=O)N[CH](C1CCCCC1)C(=O)NN(CC2CC
    2)C(=O)N[CH](CC3CC3)[CH](O)C(=O)NCC(=O)N
    [CH](C(O)=O)c4ccccc4; CC(C)COC(=O)N[C@@H
    ](C1CCCCC1)C(=O)NN(CC2CC2)C(=O)N[C@@H](C
    C3CC3)[C@@H](O)C(=O)NCC(=O)N[C@H](C(O)=O
    )c4ccccc4; CC(C)COC(=O)NC(C1CCCCC1)C(=O)
    NN(CC2CC2)C(=O)NC(CC3CC3)C(C(=O)NCC(=O)N
    C(c4ccccc4)C(=O)O)O; CC(C)COC(=O)N[C@@H]
    (C1CCCCC1)C(=O)NN(CC2CC2)C(=O)N[C@@H](CC
    3CC3)[C@H](C(=O)NCC(=O)N[C@@H](c4ccccc4)
    C(=O)O)O; O=C(NC(C(O)C(=O)NCC(=O)NC(c1cc
    ccc1)C(=O)O)CC2CC2)N(NC(=O)C(NC(=O)OCC(C
    )C)C3CCCCC3)CC4CC4    		 (2S,8R,9S,15S)-15-CYCLOHEXYL-9,12-BIS(CYCLOPROPYLMETHYL)-8-HYDROXY-20-METHYL-4,7,11,14,17-PENTAOXO-2-PHENYL-18-OXA-3,6,10,12,13,16-HEXAAZAHENICOSAN-1-OIC ACID
    19939
    BN7    		 4 C14 H24 N2 O3 S InChI=1S/C14H24N2O3S/c1-9
    (2)7-19-12(17)6-4-3-5-11-
    13-10(8-20-11)15-14(18)16
    -13/h9-11,13H,3-8H2,1-2H3
    ,(H2,15,16,18)/t10-,11-,1
    3-/m0/s1;
    TYWDFVAUHFABAM-GVXVVHGQSA-N    		 CC(C)COC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]1
    2; O=C(OCC(C)C)CCCCC2C1NC(=O)NC1CS2; CC(
    C)COC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H
    ]12; CC(C)COC(=O)CCCC[C@H]1[C@@H]2[C@H](
    CS1)NC(=O)N2; CC(C)COC(=O)CCCCC1C2C(CS1)
    NC(=O)N2    		 2-methylpropyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate
    19940
    BN8    		 1 C24 H29 Cl F3 N5 O5 S InChI=1S/C24H29ClF3N5O5S/
    c25-18-14-17(24(26,27)28)
    15-20(16-18)32-10-12-33(1
    3-11-32)39(37,38)21-7-5-1
    9(6-8-21)30-23(35)29-9-3-
    1-2-4-22(34)31-36/h5-8,14
    -16,36H,1-4,9-13H2,(H,31,
    34)(H2,29,30,35);
    GMLRUFCQNBOXDH-UHFFFAOYSA-N    		 ONC(=O)CCCCCNC(=O)Nc1ccc(cc1)[S](=O)(=O)
    N2CCN(CC2)c3cc(Cl)cc(c3)C(F)(F)F; c1cc(c
    cc1NC(=O)NCCCCCC(=O)NO)S(=O)(=O)N2CCN(CC
    2)c3cc(cc(c3)Cl)C(F)(F)F; O=S(=O)(c1ccc(
    NC(=O)NCCCCCC(=O)NO)cc1)N1CCN(CC1)c1cc(c
    c(Cl)c1)C(F)(F)F    		 6-{[(4-{4-[3-chloro-5-(trifluoromethyl)phenyl]piperazine-1-sulfonyl}phenyl)carbamoyl]amino}-N-hydroxyhexanamide
    19941
    BNA
    ZINC000033595850    		 0 C24 H20 O2 InChI=1S/C24H20O2/c25-24(
    26)21(15-19-11-5-9-17-7-1
    -3-13-22(17)19)16-20-12-6
    -10-18-8-2-4-14-23(18)20/
    h1-14,21H,15-16H2,(H,25,2
    6);
    RMTCEQSLPGEKAH-UHFFFAOYSA-N    		 c1ccc2c(c1)cccc2CC(Cc3cccc4c3cccc4)C(=O)
    O; OC(=O)C(Cc1cccc2ccccc12)Cc3cccc4ccccc
    34; O=C(O)C(Cc2c1ccccc1ccc2)Cc4cccc3cccc
    c34    		 BIS-(NAPHTHYL-1-METHYL) ACETIC ACID
    19942
    BNB    		 1 C36 H41 N7 O3 InChI=1S/C36H41N7O3/c1-25
    -30(8-7-9-31(25)39-34(44)
    26-12-16-29(17-13-26)42-1
    8-5-4-6-19-42)32-24-41(3)
    36(46)33(38-32)37-28-14-1
    0-27(11-15-28)35(45)43-22
    -20-40(2)21-23-43/h7-17,2
    4H,4-6,18-23H2,1-3H3,(H,3
    7,38)(H,39,44);
    VDSHGYXLLSEPML-UHFFFAOYSA-N    		 CN1CCN(CC1)C(=O)c2ccc(NC3=NC(=CN(C)C3=O)
    c4cccc(NC(=O)c5ccc(cc5)N6CCCCC6)c4C)cc2;
    Cc1c(cccc1NC(=O)c2ccc(cc2)N3CCCCC3)C4=C
    N(C(=O)C(=N4)Nc5ccc(cc5)C(=O)N6CCN(CC6)C
    )C    		 N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide
    19943
    BNC
    ZINC000118925234    		 1 C23 H40 O3 InChI=1S/C23H40O3/c1-5-13
    (2)16-6-7-17-21-18(12-20(
    26)23(16,17)4)22(3)9-8-15
    (24)10-14(22)11-19(21)25/
    h13-21,24-26H,5-12H2,1-4H
    3/t13-,14+,15-,16-,17+,18
    +,19-,20+,21+,22+,23-/m1/
    s1;
    HOGZQSSVBGJUMW-ZTSBSJDLSA-N    		 OC1CCC2(C)C4C(C(O)CC2C1)C3CCC(C(C)CC)C3(
    C)C(O)C4; CCC(C)C1CCC2C1(C(CC3C2C(CC4C3(
    CCC(C4)O)C)O)O)C; CC[C@@H](C)[C@H]1CC[C@
    H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@
    ]4(C)[C@H]3C[C@H](O)[C@]12C; CC[C@@H](C)
    [C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]
    2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O
    )C; CC[CH](C)[CH]1CC[CH]2[CH]3[CH](O)C[C
    H]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C    		 5-BETA-24-NOR-CHOLANE-3(ALPHA),7(ALPHA),12(ALPHA)-TRIOL
    19944
    BND
    ZINC000015877669    		 1 C19 H26 N2 O9 InChI=1S/C19H26N2O9/c1-10
    (22)21-14-12(23)8-19(29-2
    ,18(27)28)30-16(14)15(25)
    13(24)9-20-17(26)11-6-4-3
    -5-7-11/h3-7,12-16,23-25H
    ,8-9H2,1-2H3,(H,20,26)(H,
    21,22)(H,27,28)/t12-,13+,
    14+,15+,16+,19+/m0/s1;
    ULZLCALWUIQOMB-YRIWUQCMSA-N    		 CC(=O)NC1C(CC(OC1C(C(CNC(=O)c2ccccc2)O)O
    )(C(=O)O)OC)O; CO[C@@]1(C[C@H](O)[C@@H](
    NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CNC(=O
    )c2ccccc2)C(O)=O; CC(=O)N[C@@H]1[C@H](C[
    C@@](O[C@H]1[C@@H]([C@@H](CNC(=O)c2ccccc
    2)O)O)(C(=O)O)OC)O; O=C(c1ccccc1)NCC(O)C
    (O)C2OC(OC)(C(=O)O)CC(O)C2NC(=O)C; CO[C]
    1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[C
    H](O)CNC(=O)c2ccccc2)C(O)=O    		 methyl 5-acetamido-3,5,9-trideoxy-9-[(phenylcarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
    ME-A-N-BENZOYL-AMINO-9-DEOXY-NEU5AC;
    methyl 5-acetamido-3,5,9-trideoxy-9-[(phenylcarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulosidonic acid;
    methyl 5-acetamido-3,5,9-trideoxy-9-[(phenylcarbonyl)amino]-D-glycero-D-galacto-non-2-ulosidonic acid;
    methyl 5-acetamido-3,5,9-trideoxy-9-[(phenylcarbonyl)amino]-D-glycero-galacto-non-2-ulosidonic acid
    19945
    BNE
    CHEMBL294888
    ZINC000024042774    		 1 C28 H33 N5 O2 InChI=1S/C28H33N5O2/c1-5-
    28(13-6-7-14-32(3)26(28)3
    4)22-9-8-10-23(15-22)35-2
    4-16-21(12-11-20(24)17-29
    )27(2,30)25-18-31-19-33(2
    5)4/h8-12,15-16,18-19H,5-
    7,13-14,30H2,1-4H3/t27-,2
    8-/m0/s1;
    MHNMEERHZSPWFL-NSOVKSMOSA-N    		 CCC1(CCCCN(C1=O)C)c2cccc(c2)Oc3cc(ccc3C#
    N)C(C)(c4cncn4C)N; CC[C]1(CCCCN(C)C1=O)c
    2cccc(Oc3cc(ccc3C#N)[C](C)(N)c4cncn4C)c2
    ; O=C1N(C)CCCCC1(c4cc(Oc2c(C#N)ccc(c2)C(
    N)(c3cncn3C)C)ccc4)CC; CC[C@]1(CCCCN(C)C
    1=O)c2cccc(Oc3cc(ccc3C#N)[C@](C)(N)c4cnc
    n4C)c2; CC[C@]1(CCCCN(C1=O)C)c2cccc(c2)O
    c3cc(ccc3C#N)[C@@](C)(c4cncn4C)N    		 2-[3-(3-ETHYL-1-METHYL-2-OXO-AZEPAN-3-YL)-PHENOXY]-4-[1-AMINO-1-(1-METHYL-1H-IMIDIZOL-5-YL)-ETHYL]-BENZONITRILE
    19946
    BNF
    CHEMBL46293
    DB02481
    ZINC000087515328    		 6 C8 H9 N O InChI=1S/C8H9NO/c10-7-9-6
    -8-4-2-1-3-5-8/h1-5,7H,6H
    2,(H,9,10);
    IIBOGKHTXBPGEI-UHFFFAOYSA-N    		 c1ccc(cc1)CNC=O; O=CNCc1ccccc1 N-BENZYLFORMAMIDE
    19947
    BNG
    CHEMBL490225
    DB02451
    ZINC000015609263    		 0 C15 H30 O6 InChI=1S/C15H30O6/c1-2-3-
    4-5-6-7-8-9-20-15-14(19)1
    3(18)12(17)11(10-16)21-15
    /h11-19H,2-10H2,1H3/t11-,
    12-,13+,14-,15-/m1/s1;
    QFAPUKLCALRPLH-UXXRCYHCSA-N    		 CCCCCCCCCOC1C(C(C(C(O1)CO)O)O)O; CCCCCCC
    CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO
    )O)O)O; O(CCCCCCCCC)C1OC(C(O)C(O)C1O)CO;
    CCCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[
    CH]1O; CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H]
    (O)[C@H](O)[C@H]1O    		 nonyl beta-D-glucopyranoside;
    Beta-NONYLGLUCOSIDE;
    nonyl beta-D-glucoside;
    nonyl D-glucoside;
    nonyl glucoside
    19948
    BNH
    ZINC000003966115    		 1 C36 H51 N5 O9 InChI=1S/C36H51N5O9/c1-21
    (2)20-50-36(49)41-29(24-9
    -5-3-6-10-24)33(45)39-27(
    18-23-15-16-23)32(44)38-2
    6(17-22-13-14-22)31(43)34
    (46)37-19-28(42)40-30(35(
    47)48)25-11-7-4-8-12-25/h
    4,7-8,11-12,21-24,26-27,2
    9-30H,3,5-6,9-10,13-20H2,
    1-2H3,(H,37,46)(H,38,44)(
    H,39,45)(H,40,42)(H,41,49
    )(H,47,48)/t26-,27-,29-,3
    0-/m0/s1;
    VZZMJPCOMQVXJP-ZHTHUIBPSA-N    		 O=C(NC(C(=O)NC(C(=O)C(=O)NCC(=O)NC(c1ccc
    cc1)C(=O)O)CC2CC2)CC3CC3)C(NC(=O)OCC(C)C
    )C4CCCCC4; CC(C)COC(=O)NC(C1CCCCC1)C(=O)
    NC(CC2CC2)C(=O)NC(CC3CC3)C(=O)C(=O)NCC(=
    O)NC(c4ccccc4)C(=O)O; CC(C)COC(=O)N[C@@H
    ](C1CCCCC1)C(=O)N[C@@H](CC2CC2)C(=O)N[C@
    @H](CC3CC3)C(=O)C(=O)NCC(=O)N[C@H](C(O)=
    O)c4ccccc4; CC(C)COC(=O)N[C@@H](C1CCCCC1
    )C(=O)N[C@@H](CC2CC2)C(=O)N[C@@H](CC3CC3
    )C(=O)C(=O)NCC(=O)N[C@@H](c4ccccc4)C(=O)
    O; CC(C)COC(=O)N[CH](C1CCCCC1)C(=O)N[CH]
    (CC2CC2)C(=O)N[CH](CC3CC3)C(=O)C(=O)NCC(
    =O)N[CH](C(O)=O)c4ccccc4    		 [(N-{3-[(N-{CYCLOHEXYL[(ISOBUTOXYCARBONYL)AMINO]ACETYL}-3-CYCLOPROPYLALANYL)AMINO]-4-CYCLOPROPYL-2-OXOBUTANOYL}GLYCYL)AMINO](PHENYL)ACETIC ACID
    19949
    BNI
    DB03549
    ZINC000006535889    		 22 C16 H20 N4 O4 S InChI=1S/C16H20N4O4S/c21-
    14(17-10-5-7-11(8-6-10)20
    (23)24)4-2-1-3-13-15-12(9
    -25-13)18-16(22)19-15/h5-
    8,12-13,15H,1-4,9H2,(H,17
    ,21)(H2,18,19,22)/t12-,13
    -,15-/m0/s1;
    PORZMUYPQKOFQY-YDHLFZDLSA-N    		 c1cc(ccc1NC(=O)CCCCC2C3C(CS2)NC(=O)N3)[N
    +](=O)[O-]; O=C1NC2C(SCC2N1)CCCCC(=O)Nc3
    ccc([N+]([O-])=O)cc3; [O-][N+](=O)c1ccc(
    NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23
    )cc1; c1cc(ccc1NC(=O)CCCC[C@H]2[C@@H]3[C
    @H](CS2)NC(=O)N3)[N+](=O)[O-]; [O-][N+](
    =O)c1ccc(NC(=O)CCCC[CH]2SC[CH]3NC(=O)N[C
    H]23)cc1    		 5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-6-YL)-PENTANOIC ACID (4-NITRO-PHENYL)-AMIDE;
    BIOTINYL P-NITROANILINE
    19950
    BNJ
    CHEMBL3409982
    ZINC000263621288    		 1 C14 H16 N2 O3 S2 InChI=1S/C14H16N2O3S2/c17
    -14-15-13(9-20-14)10-4-3-
    7-12(8-10)21(18,19)16-11-
    5-1-2-6-11/h3-4,7-9,11,16
    H,1-2,5-6H2,(H,15,17);
    YNSRHWKJAMIAPD-UHFFFAOYSA-N    		 O=C1NC(=CS1)c2cccc(c2)[S](=O)(=O)NC3CCCC
    3; O=C3SC=C(c1cc(ccc1)S(=O)(=O)NC2CCCC2)
    N3; c1cc(cc(c1)S(=O)(=O)NC2CCCC2)C3=CSC(
    =O)N3    		 N-cyclopentyl-3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide
    19951
    BNK
    CHEMBL3409994
    ZINC000263620872    		 1 C14 H15 Cl N2 O3 S2 InChI=1S/C14H15ClN2O3S2/c
    15-11-6-5-9(12-8-21-14(18
    )16-12)7-13(11)22(19,20)1
    7-10-3-1-2-4-10/h5-8,10,1
    7H,1-4H2,(H,16,18);
    PBWTZCXFWIEPCV-UHFFFAOYSA-N    		 Clc1ccc(cc1[S](=O)(=O)NC2CCCC2)C3=CSC(=O
    )N3; O=C3SC=C(c1cc(c(Cl)cc1)S(=O)(=O)NC2
    CCCC2)N3; c1cc(c(cc1C2=CSC(=O)N2)S(=O)(=
    O)NC3CCCC3)Cl    		 2-chloro-N-cyclopentyl-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide
    19952
    BNL
    CHEMBL14092
    ZINC000000968250    		 30 C12 H10 InChI=1S/C12H10/c1-3-7-11
    (8-4-1)12-9-5-2-6-10-12/h
    1-10H;
    ZUOUZKKEUPVFJK-UHFFFAOYSA-N    		 c1cc(ccc1)c2ccccc2; c1ccc(cc1)c2ccccc2 BIPHENYL
    19953
    BNM
    CHEMBL3410003
    ZINC000263620844    		 1 C18 H21 N3 O4 S2 InChI=1S/C18H21N3O4S2/c22
    -17(11-5-6-11)19-14-7-12(
    16-10-26-18(23)20-16)8-15
    (9-14)27(24,25)21-13-3-1-
    2-4-13/h7-11,13,21H,1-6H2
    ,(H,19,22)(H,20,23);
    OLJJIVPNEQZRJR-UHFFFAOYSA-N    		 O=C1NC(=CS1)c2cc(NC(=O)C3CC3)cc(c2)[S](=
    O)(=O)NC4CCCC4; c1c(cc(cc1NC(=O)C2CC2)S(
    =O)(=O)NC3CCCC3)C4=CSC(=O)N4; O=C4SC=C(c
    2cc(cc(NC(=O)C1CC1)c2)S(=O)(=O)NC3CCCC3)
    N4    		 N-[3-(cyclopentylsulfamoyl)-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide
    19954
    BNN
    ZINC000006614430    		 0 C12 H15 N3 O3 InChI=1S/C12H15N3O3/c1-7(
    16)15-10(12(17)18)6-8-2-4
    -9(5-3-8)11(13)14/h2-5,10
    H,6H2,1H3,(H3,13,14)(H,15
    ,16)(H,17,18)/t10-/m0/s1;
    OKWDELZOYQDSQL-JTQLQIEISA-N    		 O=C(O)C(NC(=O)C)Cc1ccc(cc1)C(=[N@H])N; C
    C(=O)N[CH](Cc1ccc(cc1)C(N)=N)C(O)=O; CC(
    =O)NC(Cc1ccc(cc1)C(=N)N)C(=O)O; [H]/N=C(
    \c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)C)/N; CC
    (=O)N[C@@H](Cc1ccc(cc1)C(N)=N)C(O)=O    		 ACETYL-P-AMIDINOPHENYLALANINE
    19955
    BNO    		 0 C5 H14 B N O2 InChI=1S/C5H14BNO2/c1-2-3
    -4-5(7)6(8)9/h5,8-9H,2-4,
    7H2,1H3/t5-/m0/s1;
    KKWSSPUIRYKIAT-YFKPBYRVSA-N    		 CCCC[C@H](N)B(O)O; B(C(CCCC)N)(O)O; B([C
    @H](CCCC)N)(O)O; OB(O)C(N)CCCC; CCCC[CH]
    (N)B(O)O    		 NORLEUCINE BORONIC ACID
    19956
    BNP
    CHEMBL31466
    ZINC000003951355    		 0 C32 H35 N O3 InChI=1S/C32H35NO3/c1-2-7
    -25(8-3-1)23-34-19-6-20-3
    5-30-15-13-28(14-16-30)31
    -17-18-33-22-32(31)36-24-
    26-11-12-27-9-4-5-10-29(2
    7)21-26/h1-5,7-16,21,31-3
    3H,6,17-20,22-24H2/t31-,3
    2+/m1/s1;
    SBQHXMHGXWOGFR-ZWXJPIIXSA-N    		 c1ccc(cc1)COCCCOc2ccc(cc2)C3CCNCC3OCc4cc
    c5ccccc5c4; C(COCc1ccccc1)COc2ccc(cc2)[C
    H]3CCNC[CH]3OCc4ccc5ccccc5c4; c1ccc(cc1)
    COCCCOc2ccc(cc2)[C@H]3CCNC[C@@H]3OCc4ccc
    5ccccc5c4; C(COCc1ccccc1)COc2ccc(cc2)[C@
    H]3CCNC[C@@H]3OCc4ccc5ccccc5c4; O(Cc2cc1
    ccccc1cc2)C5C(c4ccc(OCCCOCc3ccccc3)cc4)C
    CNC5    		 (3R,4R)-4-{4-[3-(BENZYLOXY)PROPOXY]PHENYL}-3-(2-NAPHTHYLMETHOXY)PIPERIDINE
    19957
    BNQ
    CHEMBL3235533
    ZINC000000651288    		 1 C22 H18 N2 O S InChI=1S/C22H18N2OS/c25-2
    1(24-22-23-19-13-7-8-14-2
    0(19)26-22)15-18(16-9-3-1
    -4-10-16)17-11-5-2-6-12-1
    7/h1-14,18H,15H2,(H,23,24
    ,25);
    GYQWKTIZRYVFEM-UHFFFAOYSA-N    		 c1ccc(cc1)C(CC(=O)Nc2nc3ccccc3s2)c4ccccc
    4; O=C(CC(c1ccccc1)c2ccccc2)Nc3sc4ccccc4
    n3    		 ~{N}-(1,3-benzothiazol-2-yl)-3,3-diphenyl-propanamide
    19958
    BNR    		 0 C62 H66 N2 O20 InChI=1S/C62H64N2O20/c1-2
    5-51(35(67)17-41(81-25)83
    -39-21-61(77,27(3)65)19-3
    3-45(39)59(75)49-47(55(33
    )71)53(69)31-9-7-11-37(79
    -5)43(31)57(49)73)63-23-2
    9-13-15-30(16-14-29)24-64
    -52-26(2)82-42(18-36(52)6
    8)84-40-22-62(78,28(4)66)
    20-34-46(40)60(76)50-48(5
    6(34)72)54(70)32-10-8-12-
    38(80-6)44(32)58(50)74/h7
    -16,25-26,35-36,39-42,51-
    52,63-64,67-68,71-72,75-7
    8H,17-24H2,1-6H3/p+2/t25-
    ,26-,35-,36-,39-,40-,41-,
    42-,51+,52+,61-,62-/m0/s1;
    CRXRBKHVHUKITD-MJSRGEEMSA-P    		 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[
    C@H]5C[C@H](O)[C@H]([NH2+]Cc6ccc(C[NH2+]
    [C@H]7[C@@H](O)C[C@@H](O[C@H]7C)O[C@H]8C
    [C@@](O)(Cc9c(O)c%10C(=O)c%11cccc(OC)c%1
    1C(=O)c%10c(O)c89)C(C)=O)cc6)[C@H](C)O5)
    c4c(O)c3C(=O)c12)C(C)=O; O=C2c1c(O)c%11c
    (c(O)c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)C)C
    C%11OC4OC(C)C(C(O)C4)[NH2+]Cc5ccc(cc5)C[
    NH2+]C%10C(OC(OC9c8c(O)c7C(=O)c6c(OC)ccc
    c6C(=O)c7c(O)c8CC(O)(C(=O)C)C9)CC%10O)C;
    COc1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[C
    H]5C[CH](O)[CH]([NH2+]Cc6ccc(C[NH2+][CH]
    7[CH](O)C[CH](O[CH]7C)O[CH]8C[C](O)(Cc9c
    (O)c%10C(=O)c%11cccc(OC)c%11C(=O)c%10c(O
    )c89)C(C)=O)cc6)[CH](C)O5)c4c(O)c3C(=O)c
    12)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)c5ccc
    c(c5C4=O)OC)O)(C(=O)C)O)O)[NH2+]Cc6ccc(c
    c6)C[NH2+][C@@H]7[C@@H](O[C@H](C[C@@H]7O
    )O[C@H]8C[C@@](Cc9c8c(c1c(c9O)C(=O)c2ccc
    c(c2C1=O)OC)O)(C(=O)C)O)C; CC1C(C(CC(O1)
    OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)
    OC)O)(C(=O)C)O)O)[NH2+]Cc6ccc(cc6)C[NH2+
    ]C7C(OC(CC7O)OC8CC(Cc9c8c(c1c(c9O)C(=O)c
    2cccc(c2C1=O)OC)O)(C(=O)C)O)C    		 BIS-DAUNORUBICIN;
    WP652
    19959
    BNS
    CHEMBL1422641
    ZINC000001555312    		 4 C6 H6 O3 S InChI=1S/C6H6O3S/c7-10(8,
    9)6-4-2-1-3-5-6/h1-5H,(H,
    7,8,9);
    SRSXLGNVWSONIS-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)O; O[S](=O)(=O)c1cccc
    c1; O=S(=O)(O)c1ccccc1    		 benzenesulfonic acid
    19960
    BNT
    CHEMBL1231418
    DB04646
    ZINC000002011646    		 12 C10 H10 Br2 O2 InChI=1S/C10H10Br2O2/c1-4
    (2)6-8(12)9(13)5(3)7(11)1
    0(6)14/h4H,1-3H3;
    GHHZELQYJPWSMG-UHFFFAOYSA-N    		 BrC1=C(C(=O)C(Br)=C(C1=O)C(C)C)C; CC(C)C
    1=C(Br)C(=O)C(=C(Br)C1=O)C; CC1=C(C(=O)C
    (=C(C1=O)Br)C(C)C)Br    		 2,5-DIBROMO-3-ISOPROPYL-6-METHYLBENZO-1,4-QUINONE;
    2,5-DIBROMO-3-METHYL-6-ISOPROPYLBENZOQUINONE;
    DBMIB
    19961
    BNU
    CHEMBL1193910
    ZINC000028765646    		 1 C16 H18 Br N3 O3 InChI=1S/C16H18BrN3O3/c1-
    2-19-9-11(16(22)23)15(21)
    10-7-12(17)14(8-13(10)19)
    20-5-3-18-4-6-20/h7-9,18H
    ,2-6H2,1H3,(H,22,23);
    DAPHRWWQHCSXBW-UHFFFAOYSA-N    		 O=C(O)C2=CN(c1cc(c(Br)cc1C2=O)N3CCNCC3)C
    C; CCN1C=C(C(O)=O)C(=O)c2cc(Br)c(cc12)N3
    CCNCC3; CCN1C=C(C(=O)c2c1cc(c(c2)Br)N3CC
    NCC3)C(=O)O    		 6-bromo-1-ethyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
    19962
    BNV
    ZINC000002037244    		 2 C15 H30 O2 InChI=1S/C15H30O2/c1-3-14
    (2)12-10-8-6-4-5-7-9-11-1
    3-15(16)17/h14H,3-13H2,1-
    2H3,(H,16,17)/t14-/m0/s1;
    XKLJLHAPJBUBNL-AWEZNQCLSA-N    		 CCC(C)CCCCCCCCCCC(=O)O; CC[C@H](C)CCCCCC
    CCCCC(=O)O; C(O)(CCCCCCCCCCC(C)CC)=O; CC
    [CH](C)CCCCCCCCCCC(O)=O; CC[C@H](C)CCCCC
    CCCCCC(O)=O    		 (12S)-12-methyltetradecanoic acid
    19963
    BNW    		 4 C20 H32 N3 O22 P3 InChI=1S/C20H32N3O22P3/c1
    -7(18(29)30)40-16-12(21-8
    (2)25)19(42-9(5-24)15(16)
    43-46(32,33)34)44-48(37,3
    8)45-47(35,36)39-6-10-13(
    27)14(28)17(41-10)23-4-3-
    11(26)22-20(23)31/h3-4,7,
    9-10,12-17,19,24,27-28H,5
    -6H2,1-2H3,(H,21,25)(H,29
    ,30)(H,35,36)(H,37,38)(H,
    22,26,31)(H2,32,33,34)/t7
    -,9-,10-,12-,13-,14-,15-,
    16-,17-,19-/m1/s1;
    YABLFTRLTDPKPE-MQTLHLSBSA-N    		 CC(C(=O)O)OC1C(C(OC(C1OP(=O)(O)O)CO)OP(=
    O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3
    =O)O)O)NC(=O)C; C[C@@H](O[C@@H]1[C@@H](N
    C(C)=O)[C@H](O[C@H](CO)[C@H]1O[P](O)(O)=
    O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([
    C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(O)=O;
    C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H
    ]([C@H]1OP(=O)(O)O)CO)OP(=O)(O)OP(=O)(O)
    OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O
    )NC3=O)O)O)NC(=O)C; C[CH](O[CH]1[CH](NC(
    C)=O)[CH](O[CH](CO)[CH]1O[P](O)(O)=O)O[P
    ](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[
    CH]2O)N3C=CC(=O)NC3=O)C(O)=O    		 UDP-N-acetyl-muramic acid-4'phosphate
    19964
    BNX
    ZINC000013507637    		 5 C6 H13 O9 P InChI=1S/C6H13O9P/c7-1-2-
    3(8)4(9)5(6(10)14-2)15-16
    (11,12)13/h2-10H,1H2,(H2,
    11,12,13)/t2-,3-,4+,5-,6-
    /m1/s1;
    SIUIENVKPUKAHD-VFUOTHLCSA-N    		 OC[C@H]1O[C@@H](O)[C@H](O[P](O)(O)=O)[C@
    @H](O)[C@@H]1O; O=P(OC1C(O)C(O)C(OC1O)CO
    )(O)O; C([C@@H]1[C@H]([C@@H]([C@H]([C@@H
    ](O1)O)OP(=O)(O)O)O)O)O; C(C1C(C(C(C(O1)
    O)OP(=O)(O)O)O)O)O; OC[CH]1O[CH](O)[CH](
    O[P](O)(O)=O)[CH](O)[CH]1O    		 2-O-phosphono-beta-D-glucopyranose;
    2-O-phosphono-beta-D-glucose;
    2-O-phosphono-D-glucose;
    2-O-phosphono-glucose
    19965
    BNY
    ZINC000196037160    		 4 C14 H12 N2 O4 InChI=1S/C14H12N2O4/c1-9-
    11(7-4-8-13(9)16(19)20)15
    -12-6-3-2-5-10(12)14(17)1
    8/h2-8,15H,1H3,(H,17,18);
    HDSHJLYBOCCRCF-UHFFFAOYSA-N    		 O=C(c2ccccc2Nc1c(c(N(=O)=O)ccc1)C)O; Cc1
    c(cccc1N(=O)=O)Nc2ccccc2C(=O)O; Cc1c(Nc2
    ccccc2C(O)=O)cccc1[N](=O)=O    		 2-[(2-methyl-3-nitrophenyl)amino]benzoic acid
    19966
    BNZ
    CHEMBL277500
    ZINC000000967532    		 9 C6 H6 InChI=1S/C6H6/c1-2-4-6-5-
    3-1/h1-6H;
    UHOVQNZJYSORNB-UHFFFAOYSA-N    		 c1ccccc1 BENZENE
    19967
    BO0    		 1 C7 H12 O4 InChI=1S/C7H12O4/c8-2-3-1
    -4-7(11-4)6(10)5(3)9/h3-1
    0H,1-2H2/t3-,4-,5-,6+,7-/
    m1/s1;
    CQDNTUVVKVNNOI-BNWJMWRWSA-N    		 C1[C@@H]([C@H]([C@@H]([C@H]2[C@@H]1O2)O)
    O)CO; OC[C@H]1C[C@H]2O[C@H]2[C@@H](O)[C@
    @H]1O; C1C(C(C(C2C1O2)O)O)CO; OC[CH]1C[C
    H]2O[CH]2[CH](O)[CH]1O    		 (1~{S},2~{S},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3-diol
    19968
    BO1
    CHEMBL1089968
    ZINC000004216414    		 1 C12 H18 N2 O7 S InChI=1S/C12H18N2O7S/c13-
    22(19,20)7-3-1-6(2-4-7)14
    -12-11(18)10(17)9(16)8(5-
    15)21-12/h1-4,8-12,14-18H
    ,5H2,(H2,13,19,20)/t8-,9-
    ,10+,11-,12-/m1/s1;
    RMCYKIOWPVOBJX-RMPHRYRLSA-N    		 c1cc(ccc1NC2C(C(C(C(O2)CO)O)O)O)S(=O)(=O
    )N; N[S](=O)(=O)c1ccc(N[CH]2O[CH](CO)[CH
    ](O)[CH](O)[CH]2O)cc1; O=S(=O)(N)c1ccc(c
    c1)NC2OC(C(O)C(O)C2O)CO; c1cc(ccc1N[C@H]
    2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)S
    (=O)(=O)N; N[S](=O)(=O)c1ccc(N[C@@H]2O[C
    @H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1    		 N-(4-sulfamoylphenyl)-beta-D-glucopyranosylamine;
    N-[4-(AMINOSULFONYL)PHENYL]-BETA-D-GLUCOPYRANOSYLAMINE;
    N-(4-sulfamoylphenyl)-beta-D-glucosylamine;
    N-(4-sulfamoylphenyl)-D-glucosylamine;
    N-(4-sulfamoylphenyl)-glucosylamine
    19969
    BO2
    CHEMBL325041
    DB00188
    ZINC000169746649    		 347 C19 H25 B N4 O4 InChI=1S/C19H25BN4O4/c1-1
    3(2)10-17(20(27)28)24-18(
    25)15(11-14-6-4-3-5-7-14)
    23-19(26)16-12-21-8-9-22-
    16/h3-9,12-13,15,17,27-28
    H,10-11H2,1-2H3,(H,23,26)
    (H,24,25)/t15-,17-/m0/s1;
    GXJABQQUPOEUTA-RDJZCZTQSA-N    		 CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)c2
    cnccn2)B(O)O; B(C(CC(C)C)NC(=O)C(Cc1cccc
    c1)NC(=O)c2cnccn2)(O)O; CC(C)C[C@H](NC(=
    O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O;
    O=C(NC(C(=O)NC(B(O)O)CC(C)C)Cc1ccccc1)c2
    nccnc2; B([C@H](CC(C)C)NC(=O)[C@H](Cc1cc
    ccc1)NC(=O)c2cnccn2)(O)O    		 N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE;
    BORTEZOMIB
    19970
    BO3
    CHEMBL42403
    DB11326
    ZINC000245189278    		 2 B H3 O3 InChI=1S/BH3O3/c2-1(3)4/h
    2-4H;
    KGBXLFKZBHKPEV-UHFFFAOYSA-N    		 B(O)(O)O; OB(O)O BORIC ACID
    19971
    BO4    		 2 B H4 O4 InChI=1S/BH4O4/c2-1(3,4)5
    /h2-5H/q-1;
    KCFLOKKYWBPKFN-UHFFFAOYSA-N    		 [B-](O)(O)(O)O; O[B-](O)(O)O BORATE ION
    19972
    BO5
    ZINC000095921283    		 1 C19 H24 Cl N O4 InChI=1S/C19H24ClNO4/c1-2
    1-10-8-6-4-2-3-5-7-9-13(2
    2)11-14-17(19(21)25)15(23
    )12-16(24)18(14)20/h4,6,1
    2,23-24H,2-3,5,7-11H2,1H3
    /b6-4+;
    WWDYZJACOLMKDH-GQCTYLIASA-N    		 CN1CCC=CCCCCCC(=O)Cc2c(c(cc(c2Cl)O)O)C1=
    O; CN1CC/C=C/CCCCCC(=O)Cc2c(Cl)c(O)cc(O)
    c2C1=O; CN1CC/C=C/CCCCCC(=O)Cc2c(c(cc(c2
    Cl)O)O)C1=O; O=C2c1c(O)cc(O)c(Cl)c1CC(=O
    )CCCCCC=CCCN2C; CN1CCC=CCCCCCC(=O)Cc2c(C
    l)c(O)cc(O)c2C1=O    		 (9E)-19-CHLORANYL-13-METHYL-16,18-BIS(OXIDANYL)-13-AZABICYCLO[13.4.0]NONADECA-1(15),9,16,18-TETRAENE-3,14-DIONE
    19973
    BO6    		 0 C28 H25 N3 InChI=1S/C28H24N3/c1-30-1
    5-11-21(12-16-30)3-5-23-7
    -9-27-25(19-23)26-20-24(8
    -10-28(26)29-27)6-4-22-13
    -17-31(2)18-14-22/h3-20H,
    1-2H3/q+1/p+1;
    LXYNXOVLEQWDLL-UHFFFAOYSA-O    		 C[n+]1ccc(C=Cc2ccc3[nH]c4ccc(C=Cc5cc[n+]
    (C)cc5)cc4c3c2)cc1; C[n+]1ccc(cc1)/C=C/c
    2cc3c4c([nH]c3cc2)ccc(c4)/C=C/c5cc[n+](c
    c5)C; C[n+]1ccc(cc1)C=Cc2ccc3c(c2)c4cc(c
    cc4[nH]3)C=Cc5cc[n+](cc5)C; C[n+]1ccc(\C
    =C\c2ccc3[nH]c4ccc(/C=C/c5cc[n+](C)cc5)c
    c4c3c2)cc1    		 3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-9H-carbazole
    19974
    BO7
    CHEMBL488609
    ZINC000000388567    		 0 C9 H10 O4 InChI=1S/C9H10O4/c1-12-6-
    4-3-5-7(13-2)8(6)9(10)11/
    h3-5H,1-2H3,(H,10,11);
    MBIZFBDREVRUHY-UHFFFAOYSA-N    		 COc1cccc(c1C(=O)O)OC; COc1cccc(OC)c1C(O)
    =O    		 2,6-DIMETHOXYBENZOIC ACID
    19975
    BO8
    ZINC000198004839    		 2 C9 H20 B N2 O6 InChI=1S/C9H20BN2O6/c1-6(
    10(16,17)18)12-8(13)5-3-2
    -4-7(11)9(14)15/h6-7,16-1
    8H,2-5,11H2,1H3,(H,12,13)
    (H,14,15)/q-1/t6-,7-/m1/s
    1;
    ZSMKWHGOAVMEJJ-RNFRBKRXSA-N    		 [B-]([C@@H](C)NC(=O)CCCC[C@H](C(=O)O)N)(
    O)(O)O; O=C(NC(C)[B-](O)(O)O)CCCCC(C(=O)
    O)N; C[C@@H](NC(=O)CCCC[C@@H](N)C(O)=O)[
    B-](O)(O)O; C[CH](NC(=O)CCCC[CH](N)C(O)=
    O)[B-](O)(O)O; [B-](C(C)NC(=O)CCCCC(C(=O
    )O)N)(O)(O)O    		 (D-ALPHA-AMINOPIMELYLAMINO)-D-1-ETHYLBORONIC ACID
    19976
    BO9
    DB04647
    ZINC000169748488    		 1 C26 H41 B N4 O10 InChI=1S/C26H41BN4O10/c1-
    17(27(38)39)29-22(33)19(1
    2-8-9-15-28-24(36)40-16-1
    8-10-6-5-7-11-18)30-21(32
    )14-13-20(23(34)35)31-25(
    37)41-26(2,3)4/h5-7,10-11
    ,17,19-20,38-39H,8-9,12-1
    6H2,1-4H3,(H,28,36)(H,29,
    33)(H,30,32)(H,31,37)(H,3
    4,35)/t17-,19+,20+/m1/s1;
    OTTYWVUOPWENAJ-HOJAQTOUSA-N    		 B([C@@H](C)NC(=O)[C@H](CCCCNC(=O)OCc1ccc
    cc1)NC(=O)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)
    C)(O)O; C[C@@H](NC(=O)[C@H](CCCCNC(=O)OC
    c1ccccc1)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C
    (O)=O)B(O)O; O=C(OC(C)(C)C)NC(C(=O)O)CCC
    (=O)NC(C(=O)NC(B(O)O)C)CCCCNC(=O)OCc1ccc
    cc1; B(C(C)NC(=O)C(CCCCNC(=O)OCc1ccccc1)
    NC(=O)CCC(C(=O)O)NC(=O)OC(C)(C)C)(O)O; C
    [CH](NC(=O)[CH](CCCCNC(=O)OCc1ccccc1)NC(
    =O)CC[CH](NC(=O)OC(C)(C)C)C(O)=O)B(O)O    		 N1-[(1R)-1-(DIHYDROXYBORYL)ETHYL]-N2-[(TERT-BUTOXYCARBONYL)-D-GAMMA-GLUTAMYL]-N6-[(BENZYLOXY)CARBONYL-L-LYSINAMIDE;
    BOC-GAMMA-D-GLU-L-LYS(CBZ)-D-BOROALA
    19977
    BOA
    DB04283
    ZINC000009974955    		 1 C5 H3 Br N4 O InChI=1S/C5H3BrN4O/c6-5-9
    -3-2(4(11)10-5)7-1-8-3/h1
    H,(H2,7,8,9,10,11);
    ONXCBJOMYNPZNI-UHFFFAOYSA-N    		 Brc1nc(O)c2c(n1)ncn2; Oc1nc(Br)nc2nc[nH]
    c12; c1[nH]c2c(n1)nc(nc2O)Br    		 2-BROMO-6-HYDROXY-PURINE
    19978
    BOB
    ZINC000058661127    		 23 C19 H35 N3 O8 S InChI=1S/C19H35N3O8S/c1-2
    -3-4-5-14(24)15(8-9-23)31
    -11-13(18(28)21-10-17(26)
    27)22-16(25)7-6-12(20)19(
    29)30/h12-15,23-24H,2-11,
    20H2,1H3,(H,21,28)(H,22,2
    5)(H,26,27)(H,29,30)/t12-
    ,13-,14+,15-/m0/s1;
    CLEVVMDJDMEQKG-XQLPTFJDSA-N    		 CCCCC[CH](O)[CH](CCO)SC[CH](NC(=O)CC[CH]
    (N)C(O)=O)C(=O)NCC(O)=O; CCCCC[C@@H](O)[
    C@H](CCO)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)
    C(=O)NCC(O)=O; CCCCCC(C(CCO)SCC(C(=O)NCC
    (=O)O)NC(=O)CCC(C(=O)O)N)O; CCCCC[C@H]([
    C@H](CCO)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC
    [C@@H](C(=O)O)N)O; O=C(NC(C(=O)NCC(=O)O)
    CSC(C(O)CCCCC)CCO)CCC(C(=O)O)N    		 (S)-2-amino-5-((R)-1-(carboxymethylamino)-3-((3S,4R)-1,4-dihydroxynonan-3-ylthio)-1-oxopropan-2-ylamino)-5-oxopentanoic acid;
    L-gamma-glutamyl-S-[(1S,2R)-2-hydroxy-1-(2-hydroxyethyl)heptyl]-L-cysteinylglycine
    19979
    BOC
    ZINC000002560456    		 0 C5 H10 O3 InChI=1S/C5H10O3/c1-5(2,3
    )8-4(6)7/h1-3H3,(H,6,7);
    XKXIQBVKMABYQJ-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)O; O=C(O)OC(C)(C)C; CC(C)(
    C)OC(O)=O    		 TERT-BUTYL HYDROGEN CARBONATE
    19980
    BOD
    CHEMBL4468777
    DB21485    		 4 C19 H22 N8 O InChI=1S/C19H22N8O/c1-28-
    19-23-10-14(11-24-19)13-3
    -2-4-15(9-13)26-5-7-27(8-
    6-26)16-12-22-18(21)25-17
    (16)20/h2-4,9-12H,5-8H2,1
    H3,(H4,20,21,22,25);
    GUZBZPCNAJDYMO-UHFFFAOYSA-N    		 c1(c(cnc(N)n1)N4CCN(c2cc(ccc2)c3cnc(nc3)
    OC)CC4)N; COc1ncc(cn1)c2cccc(c2)N3CCN(CC
    3)c4cnc(nc4N)N; COc1ncc(cn1)c2cccc(c2)N3
    CCN(CC3)c4cnc(N)nc4N    		 5-{4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
    19981
    BOE
    ZINC000058660488    		 0 C19 H25 N2 O10 P InChI=1S/C19H25N2O10P/c1-
    12-9-21(19(24)20-17(12)23
    )18-16(15(22)14(31-18)11-
    30-32(25,26)27)29-8-7-28-
    10-13-5-3-2-4-6-13/h2-6,9
    ,14-16,18,22H,7-8,10-11H2
    ,1H3,(H,20,23,24)(H2,25,2
    6,27)/t14-,15-,16-,18-/m1
    /s1;
    LZEOXHFYJVFRES-YFHUEUNASA-N    		 O=C1NC(=O)N(C=C1C)C3OC(C(O)C3OCCOCc2cccc
    c2)COP(=O)(O)O; CC1=CN([C@@H]2O[C@H](CO[
    P](O)(O)=O)[C@@H](O)[C@H]2OCCOCc3ccccc3)
    C(=O)NC1=O; CC1=CN([CH]2O[CH](CO[P](O)(O
    )=O)[CH](O)[CH]2OCCOCc3ccccc3)C(=O)NC1=O
    ; CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H](
    [C@H](O2)COP(=O)(O)O)O)OCCOCc3ccccc3; CC
    1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O
    )OCCOCc3ccccc3    		 2'-O-[2-(BENZYLOXY)ETHYL] THYMIDINE-5'-MONOPHOSPHATE
    19982
    BOF    		 1 C23 H25 N5 O InChI=1S/C23H25N5O/c1-14-
    5-8-19(9-6-14)28-16(3)24-
    25-22(28)17-7-12-20-21(13
    -17)27(18-10-11-18)15(2)2
    3(29)26(20)4/h5-9,12-13,1
    5,18H,10-11H2,1-4H3/t15-/
    m1/s1;
    FHWAFMUGPZBZHB-OAHLLOKOSA-N    		 Cc1ccc(cc1)n2c(nnc2c3ccc4c(c3)N(C(C(=O)N
    4C)C)C5CC5)C; C[CH]1N(C2CC2)c3cc(ccc3N(C
    )C1=O)c4nnc(C)n4c5ccc(C)cc5; Cc1ccc(cc1)
    n2c(nnc2c3ccc4c(c3)N([C@@H](C(=O)N4C)C)C
    5CC5)C; C[C@H]1N(C2CC2)c3cc(ccc3N(C)C1=O
    )c4nnc(C)n4c5ccc(C)cc5; CN5c3c(cc(c1nnc(
    n1c2ccc(cc2)C)C)cc3)N(C4CC4)C(C)C5=O    		 (3R)-4-cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydroquinoxalin-2(1H)-one
    19983
    BOG
    CHEMBL446037
    ZINC000040165555    		 11 C14 H28 O6 InChI=1S/C14H28O6/c1-2-3-
    4-5-6-7-8-19-14-13(18)12(
    17)11(16)10(9-15)20-14/h1
    0-18H,2-9H2,1H3/t10-,11-,
    12+,13-,14-/m1/s1;
    HEGSGKPQLMEBJL-RKQHYHRCSA-N    		 CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O; CCCCCCCC
    O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O; CCC
    CCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1
    )CO)O)O)O; CCCCCCCCO[C@@H]1O[C@H](CO)[C@
    @H](O)[C@H](O)[C@H]1O; O(CCCCCCCC)C1OC(C
    (O)C(O)C1O)CO    		 octyl beta-D-glucopyranoside;
    Beta-Octylglucoside;
    octyl beta-D-glucoside;
    octyl D-glucoside;
    octyl glucoside
    19984
    BOH
    CHEMBL4639771    		 2 C14 H15 N3 O3 S InChI=1S/C14H15N3O3S/c1-7
    (15)13(20)17-14-16-11(8(2
    )18)12(21-14)9-4-3-5-10(1
    9)6-9/h3-7,19H,15H2,1-2H3
    ,(H,16,17,20)/t7-/m1/s1;
    GDTJBYZKZGXLNU-SSDOTTSWSA-N    		 C[C@@H](N)C(=O)Nc1sc(c2cccc(O)c2)c(n1)C(
    C)=O; C[CH](N)C(=O)Nc1sc(c2cccc(O)c2)c(n
    1)C(C)=O; CC(C(=O)Nc1nc(c(s1)c2cccc(c2)O
    )C(=O)C)N; C[C@H](C(=O)Nc1nc(c(s1)c2cccc
    (c2)O)C(=O)C)N    		 (2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-hydroxyphenyl)-1,3-thiazol-2-yl]propanamide
    19985
    BOI    		 2 C18 H24 Cl N3 O11 P2 InChI=1S/C18H24ClN3O11P2/
    c1-21-14(20-31-8-11-2-4-1
    2(19)5-3-11)6-7-22(18(21)
    25)17-16(24)15(23)13(33-1
    7)9-32-35(29,30)10-34(26,
    27)28/h2-7,13,15-17,23-24
    H,8-10H2,1H3,(H,29,30)(H2
    ,26,27,28)/b20-14+/t13-,1
    5-,16-,17-/m1/s1;
    LIVNQTQAYASRSG-UEUWNTQGSA-N    		 CN1C(=O)N(C=CC1=NOCc2ccc(Cl)cc2)[CH]3O[C
    H](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3
    O; CN1C(=NOCc2ccc(cc2)Cl)C=CN(C1=O)C3C(C
    (C(O3)COP(=O)(CP(=O)(O)O)O)O)O; CN1/C(=N
    /OCc2ccc(cc2)Cl)/C=CN(C1=O)[C@H]3[C@@H](
    [C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O
    ; CN/1C(=O)N(C=CC/1=N/OCc2ccc(Cl)cc2)[C@
    @H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@
    H](O)[C@H]3O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-chlorophenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
    19986
    BOJ
    CHEMBL5822647    		 2 C17 H24 N6 InChI=1S/C17H24N6/c1-2-6-
    14-15(16(18)21-17(19)20-1
    4)23-11-9-22(10-12-23)13-
    7-4-3-5-8-13/h3-5,7-8H,2,
    6,9-12H2,1H3,(H4,18,19,20
    ,21);
    NVJSDHWZOFXFSJ-UHFFFAOYSA-N    		 CCCc1nc(N)nc(N)c1N2CCN(CC2)c3ccccc3; CCC
    c1c(c(nc(n1)N)N)N2CCN(CC2)c3ccccc3; c3cc
    (N2CCN(c1c(CCC)nc(N)nc1N)CC2)ccc3    		 5-(4-phenylpiperazin-1-yl)-6-propylpyrimidine-2,4-diamine
    19987
    BOL
    CHEMBL1357627
    ZINC000000061524    		 3 C13 H10 I N O InChI=1S/C13H10INO/c14-12
    -9-5-4-8-11(12)13(16)15-1
    0-6-2-1-3-7-10/h1-9H,(H,1
    5,16);
    LJOZMWRYMKECFF-UHFFFAOYSA-N    		 Ic1ccccc1C(=O)Nc2ccccc2; c1ccc(cc1)NC(=O
    )c2ccccc2I    		 2-iodo-N-phenylbenzamide
    19988
    BOM
    DB02982    		 4 C16 H30 O InChI=1S/C16H30O/c1-2-3-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17/h4-7,17H,2-3,8-
    16H2,1H3/b5-4-,7-6+;
    CIVIWCVVOFNUST-SCFJQAPRSA-N    		 CCCC=CC=CCCCCCCCCCO; CCC\C=C/C=C/CCCCCCC
    CCO; OCCCCCCCCC\C=C\C=C/CCC    		 HEXADECA-10,12-DIEN-1-OL;
    BOMBYKOL
    19989
    BON
    CHEMBL190447    		 1 C12 H19 B N2 O4 S InChI=1S/C12H19BN2O4S/c1-
    11(2)12(3,4)19-13(18-11)9
    -5-7-10(8-6-9)15-20(14,16
    )17/h5-8,15H,1-4H3,(H2,14
    ,16,17);
    YQWUJQMJCQBCRA-UHFFFAOYSA-N    		 B1(OC(C(O1)(C)C)(C)C)c2ccc(cc2)NS(=O)(=O
    )N; CC1(C)OB(OC1(C)C)c2ccc(N[S](N)(=O)=O
    )cc2; O=S(=O)(N)Nc2ccc(B1OC(C)(C)C(O1)(C
    )C)cc2    		 N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamide
    19990
    BOP    		 0 C7 H7 Br O InChI=1S/C7H7BrO/c1-9-7-4
    -2-6(8)3-5-7/h2-5H,1H3;
    QJPJQTDYNZXKQF-UHFFFAOYSA-N    		 ether; COc1ccc(cc1)Br; COc1ccc(Br)cc1 1-BROMO-4-METHOXYBENZENE
    19991
    BOQ
    CHEMBL1584149
    ZINC000000032660    		 1 C12 H19 N O3 InChI=1S/C12H19NO3/c1-5-1
    5-11(14)8-6-10(12(2,3)4)1
    6-9(8)7-13/h6H,5,7,13H2,1
    -4H3;
    JXCNRNVAFQVPDO-UHFFFAOYSA-N    		 CCOC(=O)c1cc(oc1CN)C(C)(C)C ethyl 2-(aminomethyl)-5-~{tert}-butyl-furan-3-carboxylate
    19992
    BOR
    CHEMBL1231428    		 0 C5 H15 B N4 O2 InChI=1S/C5H15BN4O2/c7-4(
    6(11)12)2-1-3-10-5(8)9/h4
    ,11-12H,1-3,7H2,(H4,8,9,1
    0)/t4-/m0/s1;
    ACTXPNAHMKBUTO-BYPYZUCNSA-N    		 B(C(CCCNC(=N)N)N)(O)O; OB(O)C(N)CCCNC(=[
    N@H])N; N[C@@H](CCCNC(N)=N)B(O)O; N[CH](
    CCCNC(N)=N)B(O)O; B([C@H](CCCNC(=N)N)N)(
    O)O    		 (1R)-1-AMINO-4-{[(E)-AMINO(IMINO)METHYL]AMINO}BUTYLBORONIC ACID;
    BORO ARGININE
    19993
    BOS
    CHEMBL386049
    DB07476    		 1 C13 H12 N2 O3 S2 InChI=1S/C13H12N2O3S2/c14
    -20(17,18)10-7-5-9(6-8-10
    )15-13(16)11-3-1-2-4-12(1
    1)19/h1-8,19H,(H,15,16)(H
    2,14,17,18);
    MRLVIVXGUGNENL-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)Nc2ccc(cc2)S(=O)(=O)N)S;
    N[S](=O)(=O)c1ccc(NC(=O)c2ccccc2S)cc1;
    O=C(c1ccccc1S)Nc2ccc(cc2)S(=O)(=O)N    		 N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE
    19994
    BOT
    CHEMBL510309    		 0 C7 H5 N S InChI=1/C7H5NS/c1-2-4-7-6
    (3-1)8-5-9-7/h1-5H;
    IOJUPLGTWVMSFF-UHFFFAOYAC    		 n1c2ccccc2sc1; s1cnc2ccccc12; c1ccc2c(c1
    )ncs2    		 BENZOTHIAZOLE
    19995
    BOU
    ZINC000066166096    		 2 C22 H22 N2 O6 S InChI=1S/C22H22N2O6S/c1-2
    2(2)17(21(29)30)24-19(31-
    22)16(11-25)23-18(26)14-9
    -5-3-7-12(14)13-8-4-6-10-
    15(13)20(27)28/h3-11,16-1
    7,19,24H,1-2H3,(H,23,26)(
    H,27,28)(H,29,30)/t16-,17
    +,19-/m1/s1;
    RFZQTRAFQUXQJP-ZIFCJYIRSA-N    		 CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)
    c2ccccc2c3ccccc3C(O)=O)C=O; CC1(C(NC(S1)
    C(C=O)NC(=O)c2ccccc2c3ccccc3C(=O)O)C(=O)
    O)C; CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(
    =O)c2ccccc2c3ccccc3C(=O)O)C(=O)O)C; CC1(
    C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)c2ccccc2
    c3ccccc3C(O)=O)C=O; O=C(NC(C=O)C1SC(C(N1
    )C(=O)O)(C)C)c3ccccc3c2ccccc2C(=O)O    		 (2R,4S)-2-[(1R)-1-{[(2'-carboxybiphenyl-2-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
    CBAP, open form;
    benzoyl-6-amino penicilloic acid, open form
    19996
    BOV    		 2 C22 H27 F2 N5 O4 InChI=1S/C22H27F2N5O4/c1-
    12(2)8-17(27-21(32)18-9-1
    4-15(24)4-3-5-16(14)26-18
    )22(33)28-29(19(30)10-23)
    11-13-6-7-25-20(13)31/h3-
    5,9,12-13,17,26H,6-8,10-1
    1H2,1-2H3,(H,25,31)(H,27,
    32)(H,28,33)/t13-,17-/m0/
    s1;
    MRCDFPNCOHGYQJ-GUYCJALGSA-N    		 CC(C)C[C@H](NC(=O)c1[nH]c2cccc(F)c2c1)C(
    =O)NN(C[C@@H]3CCNC3=O)C(=O)CF; CC(C)CC(C
    (=O)NN(CC1CCNC1=O)C(=O)CF)NC(=O)c2cc3c([
    nH]2)cccc3F; CC(C)C[CH](NC(=O)c1[nH]c2cc
    cc(F)c2c1)C(=O)NN(C[CH]3CCNC3=O)C(=O)CF;
    CC(C)C[C@@H](C(=O)NN(C[C@@H]1CCNC1=O)C(
    =O)CF)NC(=O)c2cc3c([nH]2)cccc3F    		 4-fluoranyl-~{N}-[(2~{S})-1-[2-(2-fluoranylethanoyl)-2-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide
    19997
    BOW
    CHEMBL24261    		 1 C8 H19 N O3 S InChI=1S/C8H19NO3S/c1-2-3
    -4-5-6-7-8-12-13(9,10)11/
    h2-8H2,1H3,(H2,9,10,11);
    ZXWAFSSPWCHAJT-UHFFFAOYSA-N    		 CCCCCCCCO[S](N)(=O)=O; CCCCCCCCOS(=O)(=O
    )N; O=S(=O)(OCCCCCCCC)N    		 octyl sulfamate;
    n-Octyl sulfamate
    19998
    BOX
    CHEMBL541
    DB03793    		 0 C7 H6 O2 InChI=1/C7H6O2/c8-7(9)6-4
    -2-1-3-5-6/h1-5H,(H,8,9)/
    f/h8H;
    WPYMKLBDIGXBTP-FZOZFQFYCI    		 O=C(O)c1ccccc1; c1ccc(cc1)C(=O)O; OC(=O)
    c1ccccc1    		 BENZOIC ACID
    19999
    BOY    		 1 C8 H11 O4 P InChI=1S/C8H11O4P/c1-6-2-
    4-7(5-3-6)8(9)13(10,11)12
    /h2-5,8-9H,1H3,(H2,10,11,
    12)/t8-/m1/s1;
    AFOAUCXHAIELNA-MRVPVSSYSA-N    		 Cc1ccc(cc1)[C@H](O)[P](O)(O)=O; Cc1ccc(c
    c1)C(P(O)(O)=O)O; Cc1ccc(cc1)[C@H](O)P(=
    O)(O)O; Cc1ccc(cc1)[CH](O)[P](O)(O)=O; C
    c1ccc(cc1)C(O)P(=O)(O)O    		 [(R)-hydroxy(4-methylphenyl)methyl]phosphonic acid
    20000
    BOZ
    DB03443    		 1 C17 H18 N8 O Zn InChI=1S/C17H18N8O.Zn/c18
    -14(19)7-1-3-9-11(5-7)24-
    16(22-9)13(26)17-23-10-4-
    2-8(15(20)21)6-12(10)25-1
    7;/h1-6,14-15H,18-21H2,(H
    ,22,24)(H,23,25);/q;+2;
    ZZTKUHCUDLEGEN-UHFFFAOYSA-N    		 c1cc2c(cc1C(N)N)NC3=[N]2[Zn+2][N]4=C(C3=
    O)Nc5c4ccc(c5)C(N)N; [Zn++].NC(N)c1ccc2n
    c([nH]c2c1)C(=O)c3[nH]c4cc(ccc4n3)C(N)N    		 BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANONE ZINC
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).