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Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    14001
    ARI    		 0 C8 H14 O4 InChI=1S/C8H14O4/c1-5-7(1
    2-6(2)9)3-4-8(10)11-5/h5,
    7-8,10H,3-4H2,1-2H3/t5-,7
    -,8-/m1/s1;
    NNWBJOVUTCFRGH-LPBLVHEISA-N    		 C[C@@H]1[C@@H](CC[C@@H](O1)O)OC(=O)C; C[
    CH]1O[CH](O)CC[CH]1OC(C)=O; CC1C(CCC(O1)
    O)OC(=O)C; O=C(OC1C(OC(O)CC1)C)C; C[C@H]
    1O[C@@H](O)CC[C@H]1OC(C)=O    		 (2R,3R,6R)-6-hydroxy-2-methyltetrahydro-2H-pyran-3-yl acetate;
    [O4]-ACETOXY-2,3-DIDEOXYFUCOSE
    14002
    ARJ
    ZINC000005941131    		 6 C11 H13 N5 O3 InChI=1S/C11H13N5O3/c12-1
    0-7-11(14-3-13-10)16(4-15
    -7)6-1-5(2-17)8(18)9(6)19
    /h3-6,9,17,19H,1-2H2,(H2,
    12,13,14)/t5-,6-,9+/m1/s1;
    CWNCBQJCRSRXGI-KCRUCZTKSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3C[C@H](CO)C(=O)[C
    @H]3O; O=C3C(O)C(n1c2ncnc(c2nc1)N)CC3CO;
    c1nc(c2c(n1)n(cn2)C3CC(C(=O)C3O)CO)N; N
    c1ncnc2n(cnc12)[CH]3C[CH](CO)C(=O)[CH]3O
    ; c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H](C(=O)
    [C@H]3O)CO)N    		 (2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentanone;
    3'-keto-aristeromycin
    14003
    ARK    		 1 C25 H36 N8 O13 InChI=1S/C25H34N8O13/c34-
    22(35)7-6-20(24(38)39)28-
    25(40)27-19(23(36)37)3-1-
    2-9-31-14-16(29-30-31)15-
    46-12-11-45-10-8-26-18-5-
    4-17(32(41)42)13-21(18)33
    (43)44/h4-5,13-14,19-20,2
    6H,1-3,6-12,15H2,(H5-2,27
    ,28,34,35,36,37,38,39,40,
    41,42,43,44)/p+2/t19-,20-
    /m0/s1;
    LUGMXXDMBWQRGS-PMACEKPBSA-P    		 c1cc(c(cc1[N+](=O)O)[N+](=O)O)NCCOCCOCc2
    cn(nn2)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(
    =O)O; OC(=O)CC[CH](NC(=O)N[CH](CCCCn1cc(
    COCCOCCNc2ccc(cc2[N+](O)=O)[N+](O)=O)nn1
    )C(O)=O)C(O)=O; O=C(O)C(NC(=O)NC(C(=O)O)
    CCCCn1nnc(c1)COCCOCCNc2ccc([N+](=O)O)cc2
    [N+](=O)O)CCC(=O)O; c1cc(c(cc1[N+](=O)O)
    [N+](=O)O)NCCOCCOCc2cn(nn2)CCCC[C@@H](C(
    =O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O; OC(=
    O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCC
    Nc2ccc(cc2[N+](O)=O)[N+](O)=O)nn1)C(O)=O
    )C(O)=O    		 N-({(1S)-5-[4-({2-[2-({2,4-BIS[HYDROXY(OXO)AMMONIO]PHENYL}AMINO)ETHOXY]ETHOXY}METHYL)-1H-1,2,3-TRIAZOL-1-YL]-1-CARBOXYPENTYL}CARBAMOYL)-L-GLUTAMIC ACID
    14004
    ARL
    CHEMBL89241
    DB05785    		 1 C23 H32 O2 InChI=1S/C23H32O2/c1-16(1
    2-21(24)25)10-9-11-17(2)1
    8-13-19(22(3,4)5)15-20(14
    -18)23(6,7)8/h9-15H,1-8H3
    ,(H,24,25)/b10-9+,16-12+,
    17-11+;
    JMPZTWDLOGTBPM-OUQSKUGOSA-N    		 C\C(=C/C(=O)O)\C=C\C=C(/C)\c1cc(cc(c1)C(
    C)(C)C)C(C)(C)C; CC(=CC(=O)O)C=CC=C(C)c1
    cc(cc(c1)C(C)(C)C)C(C)(C)C; CC(C=CC=C(C)
    c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=CC(O)=O; C
    C(/C=C/C=C(\C)c1cc(cc(c1)C(C)(C)C)C(C)(C
    )C)=C\C(O)=O; O=C(O)\C=C(\C=C\C=C(\c1cc(
    cc(c1)C(C)(C)C)C(C)(C)C)C)C    		 7-(3,5-DITERT-BUTYLPHENYL)-3-METHYLOCTA-2,4,6-TRIENOIC ACID
    14005
    ARM
    ZINC000006363629    		 0 C7 H16 N4 O InChI=1S/C7H16N4O/c1-5(12
    )6(8)3-2-4-11-7(9)10/h6H,
    2-4,8H2,1H3,(H4,9,10,11)/
    t6-/m0/s1;
    GCCQNSQKSSOQIR-LURJTMIESA-N    		 CC(=O)C(CCCNC(=N)N)N; CC(=O)[CH](N)CCCNC
    (N)=N; O=C(C)C(N)CCCNC(=[N@H])N; CC(=O)[
    C@H](CCCNC(=N)N)N; CC(=O)[C@@H](N)CCCNC(
    N)=N    		 DEOXY-METHYL-ARGININE
    14006
    ARN    		 0 C5 H9 N O InChI=1S/C5H9NO/c6-4-2-1-
    3-5-7/h4-6H,1-3H2;
    UWHJGSVKWBLVLI-UHFFFAOYSA-N    		 O=CCCCC=[N@H]; C(CC=N)CC=O; N=CCCCC=O 1-IMINO-5-PENTANONE
    14007
    ARO    		 0 C6 H15 N4 O3 InChI=1S/C6H14N4O3/c7-4(5
    (12)13)1-3(11)2-10-6(8)9/
    h3-4,11H,1-2,7H2,(H,12,13
    )(H4,8,9,10)/p+1/t3-,4+/m
    1/s1;
    OPCBKDJCJYBGTQ-DMTCNVIQSA-O    		 C(C(CNC(=[NH2+])N)O)C(C(=O)O)N; C([C@H](
    CNC(=[NH2+])N)O)[C@@H](C(=O)O)N; N[CH](C
    [CH](O)CNC(N)=[NH2+])C(O)=O; O=C(O)C(N)C
    C(O)CNC(\N)=[NH2+]; N[C@@H](C[C@@H](O)CN
    C(N)=[NH2+])C(O)=O    		 C-GAMMA-HYDROXY ARGININE
    14008
    ARP
    DB02765
    ZINC000002046906    		 2 C8 H11 N5 O InChI=1S/C8H11N5O/c1-5(14
    )2-13-4-12-6-7(9)10-3-11-
    8(6)13/h3-5,14H,2H2,1H3,(
    H2,9,10,11)/t5-/m1/s1;
    MJZYTEBKXLVLMY-RXMQYKEDSA-N    		 C[CH](O)Cn1cnc2c(N)ncnc12; C[C@@H](O)Cn1
    cnc2c(N)ncnc12; CC(Cn1cnc2c1ncnc2N)O; C[
    C@H](Cn1cnc2c1ncnc2N)O; n1c(c2ncn(c2nc1)
    CC(O)C)N    		 9-HYDROXYPROPYLADENINE, R-ISOMER
    14009
    ARQ
    ZINC000257842732    		 2 C30 H38 N3 O4 InChI=1S/C30H37N3O4/c1-30
    (2,3)37-29(36)31-26(20-23
    -14-8-5-9-15-23)27(34)22-
    33(4,21-24-16-10-6-11-17-
    24)32-28(35)25-18-12-7-13
    -19-25/h5-19,26-27,34H,20
    -22H2,1-4H3,(H-,31,32,35,
    36)/p+1/t26-,27-,33+/m0/s
    1;
    KTCIZECZUWZDHY-ZTMGNVKNSA-O    		 O=C(OC(C)(C)C)NC(Cc1ccccc1)C(O)C[N+](NC(
    =O)c2ccccc2)(Cc3ccccc3)C; CC(C)(C)OC(=O)
    NC(Cc1ccccc1)C(C[N+](C)(Cc2ccccc2)NC(=O)
    c3ccccc3)O; CC(C)(C)OC(=O)N[C@@H](Cc1ccc
    cc1)[C@H](C[N@@+](C)(Cc2ccccc2)NC(=O)c3c
    cccc3)O; CC(C)(C)OC(=O)N[CH](Cc1ccccc1)[
    CH](O)C[N+](C)(Cc2ccccc2)NC(=O)c3ccccc3;
    CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](
    O)C[N@@+](C)(Cc2ccccc2)NC(=O)c3ccccc3    		 BENZOYLAMINO-BENZYL-METHYL-[2-HYDROXY-3-[1-METHYL-ETHYL-OXY-N-FORMAMIDYL]-4-PHENYL-BUTYL]-AMMONIUM
    14010
    ARR
    CHEMBL293212
    DB03449
    ZINC000001895591    		 3 C20 H20 Cl N3 S InChI=1S/C20H20ClN3S/c21-
    17-4-1-3-16(13-17)14-23-1
    1-10-15-6-8-18(9-7-15)24-
    20(22)19-5-2-12-25-19/h1-
    9,12-13,23H,10-11,14H2,(H
    2,22,24);
    ZZVGLDBDDYESAB-UHFFFAOYSA-N    		 [H]N=C(c1cccs1)Nc2ccc(cc2)CCNCc3cccc(c3)
    Cl; Clc1cccc(c1)CNCCc3ccc(NC(=[N@H])c2sc
    cc2)cc3; [H]/N=C(/c1cccs1)\Nc2ccc(cc2)CC
    NCc3cccc(c3)Cl; Clc1cccc(CNCCc2ccc(NC(=N
    )c3sccc3)cc2)c1    		 N-(4-{2-[(3-CHLOROBENZYL)AMINO]ETHYL}PHENYL)THIOPHENE-2-CARBOXIMIDAMIDE;
    N-(4-(2-((3-CHLOROPHENYLMETHYL)AMINO)ETHYL)PHENYL)-2-THIOPHECARBOXAMIDINE
    14011
    ARS
    CHEMBL1231052    		 13 As InChI=1S/AsH3/h1H3;
    RBFQJDQYXXHULB-UHFFFAOYSA-N    		 [As]; [AsH3] ARSENIC
    14012
    ART    		 21 As O4 InChI=1S/AsH3O4/c2-1(3,4)
    5/h(H3,2,3,4,5)/p-3;
    DJHGAFSJWGLOIV-UHFFFAOYSA-K    		 [O-][As](=O)([O-])[O-]; [O-][As]([O-])([
    O-])=O    		 ARSENATE
    14013
    ARU
    CHEMBL1206141
    ZINC000004475072    		 1 C15 H24 Br2 N5 O12 P3 InChI=1S/C15H24Br2N5O12P3
    /c1-3-21(4-2)12-9-13(19-6
    -18-12)22(7-20-9)14-11(24
    )10(23)8(33-14)5-32-37(30
    ,31)34-36(28,29)15(16,17)
    35(25,26)27/h6-8,10-11,14
    ,23-24H,3-5H2,1-2H3,(H,28
    ,29)(H,30,31)(H2,25,26,27
    )/t8-,10-,11-,14-/m1/s1;
    ILXFKEOLRYLPJG-IDTAVKCVSA-N    		 CCN(CC)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P
    ](O)(=O)O[P](O)(=O)C(Br)(Br)[P](O)(O)=O)
    [C@@H](O)[C@H]3O; CCN(CC)c1c2c(ncn1)n(cn
    2)C3C(C(C(O3)COP(=O)(O)OP(=O)(C(P(=O)(O)
    O)(Br)Br)O)O)O; CCN(CC)c1c2c(ncn1)n(cn2)
    [C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)
    (O)O[P@@](=O)(C(P(=O)(O)O)(Br)Br)O)O)O;
    CCN(CC)c1ncnc2n(cnc12)[CH]3O[CH](CO[P](O
    )(=O)O[P](O)(=O)C(Br)(Br)[P](O)(O)=O)[CH
    ](O)[CH]3O    		 5'-O-[(R)-{[(R)-[dibromo(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-N,N-diethyladenosine;
    ARL 67156
    14014
    ARV
    DB03892    		 2 C9 H19 N4 O2 InChI=1S/C9H18N4O2/c1-2-5
    -12-9(11)13-6-3-4-7(10)8(
    14)15/h2,7H,1,3-6,10H2,(H
    ,14,15)(H3,11,12,13)/p+1/
    t7-/m0/s1;
    ZPQWZDPOLXVMOU-ZETCQYMHSA-O    		 C=CC[NH+]=C(N)NCCCC(C(=O)O)N; N[CH](CCCN
    C(N)=[NH+]CC=C)C(O)=O; C=CC\[NH+]=C(\N)/
    NCCC[C@@H](C(=O)O)N; N[C@@H](CCCNC(N)=[N
    H+]CC=C)C(O)=O; O=C(O)C(N)CCCN\C(=[NH+]/
    C\C=C)N    		 5-N-ALLYL-ARGININE
    14015
    ARW
    ZINC000002563260    		 4 C6 H12 O5 InChI=1S/C6H12O5/c1-10-6-
    5(9)4(8)3(7)2-11-6/h3-9H,
    2H2,1H3/t3-,4-,5+,6-/m1/s
    1;
    ZBDGHWFPLXXWRD-ARQDHWQXSA-N    		 OC1C(O)C(O)COC1OC; COC1C(C(C(CO1)O)O)O;
    CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O; C
    O[C@H]1[C@H]([C@@H]([C@@H](CO1)O)O)O; CO
    [CH]1OC[CH](O)[CH](O)[CH]1O    		 methyl beta-D-arabinopyranoside;
    methyl beta-D-arabinoside;
    methyl D-arabinoside;
    methyl arabinoside
    14016
    ARX
    CHEMBL450179
    ZINC000049841176    		 2 C28 H47 N15 O7 InChI=1S/C28H47N15O7/c29-
    21-17-23(39-12-38-21)43(1
    3-40-17)26-19(46)18(45)20
    (50-26)25(49)35-9-3-1-2-8
    -16(44)41-15(7-5-11-37-28
    (33)34)24(48)42-14(22(30)
    47)6-4-10-36-27(31)32/h12
    -15,18-20,26,45-46H,1-11H
    2,(H2,30,47)(H,35,49)(H,4
    1,44)(H,42,48)(H2,29,38,3
    9)(H4,31,32,36)(H4,33,34,
    37)/t14-,15-,18+,19-,20+,
    26-/m1/s1;
    KFJBBCJEBVHMMY-KRNUZZCISA-N    		 [H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(=O)[C@@H
    ](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC(=O)[C@@
    H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)
    O)O; O=C(N)C(NC(=O)C(NC(=O)CCCCCNC(=O)C3
    OC(n2cnc1c(ncnc12)N)C(O)C3O)CCCNC(=[N@H]
    )N)CCCNC(=[N@H])N; NC(=N)NCCC[C@@H](NC(=
    O)[C@@H](CCCNC(N)=N)NC(=O)CCCCCNC(=O)[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn
    c23)C(N)=O; NC(=N)NCCC[CH](NC(=O)[CH](CC
    CNC(N)=N)NC(=O)CCCCCNC(=O)[CH]1O[CH]([CH
    ](O)[CH]1O)n2cnc3c(N)ncnc23)C(N)=O; c1nc
    (c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NCCCCCC(=O
    )NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N
    )O)O)N    		 (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-(6-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]amino}-6-oxohexyl)-3,4-dihydroxytetrahydrofuran-2-carboxamide;
    ARC-1034
    14017
    ARZ    		 2 C13 H18 N4 O3 S2 InChI=1S/C13H18N4O3S2/c14
    -22(19,20)12-17-16-11(21-
    12)15-10(18)13-4-7-1-8(5-
    13)3-9(2-7)6-13/h7-9H,1-6
    H2,(H2,14,19,20)(H,15,16,
    18)/t7-,8+,9-,13-;
    NBKDQESIWDNDOT-LZFPZTGBSA-N    		 N[S](=O)(=O)c1sc(NC(=O)[C]23C[CH]4C[CH](
    [CH2]C([CH2]4)C2)C3)nn1; C1C2CC3CC1CC(C2
    )(C3)C(=O)Nc4nnc(s4)S(=O)(=O)N; O=S(=O)(
    c1nnc(s1)NC(=O)C24CC3CC(C2)CC(C3)C4)N    		 (3S,5S,7S)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide;
    5-(1-adamantylcarboxamido)-1,3,4-thiadiazole-2-sulfonamide
    14018
    AS    		 1 C10 H14 N5 O5 P S InChI=1S/C10H14N5O5PS/c11
    -9-8-10(13-3-12-9)15(4-14
    -8)7-1-5(16)6(20-7)2-19-2
    1(17,18)22/h3-7,16H,1-2H2
    ,(H2,11,12,13)(H2,17,18,2
    2)/t5-,6+,7+/m0/s1;
    ULJYSQHUKIZEGB-RRKCRQDMSA-N    		 c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=S)(O)O)
    O)N; c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@
    H](O3)COP(=S)(O)O)O)N; Nc1ncnc2n(cnc12)[
    C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=S)O3; S
    =P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O; Nc
    1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)
    (O)=S)O3    		 2-DEOXY-ADENOSINE -5'-THIO-MONOPHOSPHATE
    14019
    AS0
    CHEMBL267431
    DB06680
    ZINC000003936191    		 4 C28 H35 N O4 InChI=1S/C28H35NO4/c1-27-
    15-24(19-6-4-18(5-7-19)16
    -29-31)26-22-11-9-21(30)1
    4-20(22)8-10-23(26)25(27)
    12-13-28(27,33-3)17-32-2/
    h4-7,14,16,23-25,31H,8-13
    ,15,17H2,1-3H3/b29-16+/t2
    3-,24+,25-,27-,28+/m0/s1;
    GJMNAFGEUJBOCE-MEQIQULJSA-N    		 C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[
    C@@H]1CC[C@]2(COC)OC)c5ccc(cc5)\C=N\O; C
    OC[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=
    C3[C@H](C[C@]12C)c5ccc(cc5)\C=N\O)OC; O=
    C5C=C4C(=C3C(c1ccc(\C=N\O)cc1)CC2(C(CCC2
    (OC)COC)C3CC4)C)CC5; CC12CC(C3=C4CCC(=O)
    C=C4CCC3C1CCC2(COC)OC)c5ccc(cc5)C=NO; CO
    C[C]1(CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3[CH]
    (C[C]12C)c5ccc(cc5)C=NO)OC    		 4-[(11BETA,17BETA)-17-METHOXY-17-(METHOXYMETHYL)-3-OXOESTRA-4,9-DIEN-11-YL]BENZALDEHYDE OXIME
    14020
    AS1
    DB02267    		 26 C10 H18 N4 O6 InChI=1S/C10H18N4O6/c11-5
    (8(17)18)2-1-3-13-10(12)1
    4-6(9(19)20)4-7(15)16/h5-
    6H,1-4,11H2,(H,15,16)(H,1
    7,18)(H,19,20)(H3,12,13,1
    4)/t5-,6+/m0/s1;
    KDZOASGQNOPSCU-NTSWFWBYSA-N    		 [H]N=C(NCCCC(C(=O)O)N)NC(CC(=O)O)C(=O)O;
    N[C@@H](CCCNC(=N)N[C@H](CC(O)=O)C(O)=O)
    C(O)=O; [H]/N=C(/NCCC[C@@H](C(=O)O)N)\NC
    (CC(=O)O)C(=O)O; O=C(O)C(N)CCCNC(=[N@H])
    NC(C(=O)O)CC(=O)O; N[CH](CCCNC(=N)N[CH](
    CC(O)=O)C(O)=O)C(O)=O    		 ARGININOSUCCINATE
    14021
    AS2
    DB04498
    ZINC000003870023    		 4 C4 H7 N O3 InChI=1S/C4H7NO3/c5-3(1-2
    -6)4(7)8/h2-3H,1,5H2,(H,7
    ,8)/t3-/m1/s1;
    HOSWPDPVFBCLSY-GSVOUGTGSA-N    		 C(C=O)C(C(=O)O)N; N[CH](CC=O)C(O)=O; C(C
    =O)[C@H](C(=O)O)N; O=CCC(N)C(=O)O; N[C@H
    ](CC=O)C(O)=O    		 (2R)-2-AMINO-4-OXOBUTANOIC ACID;
    ASPARTATE SEMIALDEHYDE
    14022
    AS3
    CHEMBL302657    		 2 C9 H14 N2 InChI=1S/C9H14N2/c1-3-4-8
    -5-7(2)6-9(10)11-8/h5-6H,
    3-4H2,1-2H3,(H2,10,11);
    QGCCHDIBMYPTPX-UHFFFAOYSA-N    		 CCCc1cc(cc(n1)N)C; n1c(cc(cc1N)C)CCC; CC
    Cc1cc(C)cc(N)n1    		 4-METHYL-6-PROPYLPYRIDIN-2-AMINE
    14023
    AS4
    CHEMBL273453
    DB04630
    ZINC000003833824    		 3 C21 H28 O5 InChI=1S/C21H28O5/c1-20-7
    -6-13(24)8-12(20)2-3-14-1
    5-4-5-16(18(26)10-22)21(1
    5,11-23)9-17(25)19(14)20/
    h8,11,14-17,19,22,25H,2-7
    ,9-10H2,1H3/t14-,15-,16+,
    17-,19+,20-,21+/m0/s1;
    PQSUYGKTWSAVDQ-ZVIOFETBSA-N    		 CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO
    )C=O)O; C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H
    ]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=
    O)O; C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC
    [C@H](C(=O)CO)[C@]4(C[C@H](O)[C@H]23)C=O
    ; O=C(CO)C3C2(C=O)CC(O)C4C1(C(=CC(=O)CC1
    )CCC4C2CC3)C; C[C]12CCC(=O)C=C1CC[CH]3[C
    H]4CC[CH](C(=O)CO)[C]4(C[CH](O)[CH]23)C=
    O    		 ALDOSTERONE;
    (11BETA)-11,21-DIHYDROXY-3,20-DIOXOPREGN-4-EN-18-AL
    14024
    AS6
    CHEMBL1738764
    ZINC000066167000    		 1 C26 H33 N5 O4 S InChI=1S/C26H33N5O4S/c1-1
    8(2)31(24-13-20(17-32)6-5
    -19(24)3)25-7-8-27-26(29-
    25)28-21-14-22(30-9-11-35
    -12-10-30)16-23(15-21)36(
    4,33)34/h5-8,13-16,18,32H
    ,9-12,17H2,1-4H3,(H,27,28
    ,29);
    AAXNCGQOXAXDOW-UHFFFAOYSA-N    		 Cc1ccc(cc1N(c2ccnc(n2)Nc3cc(cc(c3)S(=O)(
    =O)C)N4CCOCC4)C(C)C)CO; CC(C)N(c1ccnc(Nc
    2cc(cc(c2)[S](C)(=O)=O)N3CCOCC3)n1)c4cc(
    CO)ccc4C; O=S(=O)(c3cc(cc(Nc2nc(N(c1cc(c
    cc1C)CO)C(C)C)ccn2)c3)N4CCOCC4)C    		 {4-METHYL-3-[(1-METHYLETHYL)(2-{[3-(METHYLSULFONYL)-5-MORPHOLIN-4-YLPHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENYL}METHANOL
    14025
    AS7
    ZINC000098208675    		 0 C12 H13 N3 O3 InChI=1S/C12H13N3O3/c13-6
    -8-1-3-9(4-2-8)7-15-11(16
    )5-10(14)12(17)18/h1-4,10
    H,5,7,14H2,(H,15,16)(H,17
    ,18)/t10-/m0/s1;
    ZRGFVKOBJUGWGG-JTQLQIEISA-N    		 c1cc(ccc1CNC(=O)CC(C(=O)O)N)C#N; c1cc(cc
    c1CNC(=O)C[C@@H](C(=O)O)N)C#N; N[C@@H](C
    C(=O)NCc1ccc(cc1)C#N)C(O)=O; N[CH](CC(=O
    )NCc1ccc(cc1)C#N)C(O)=O; O=C(O)C(N)CC(=O
    )NCc1ccc(C#N)cc1    		 N4-(4-cyanobenzyl)-L-asparagine
    14026
    AS8    		 1 C2 H4 O5 S InChI=1S/C2H4O5S/c1-2(3)7
    -8(4,5)6/h1H3,(H,4,5,6);
    HZWXJJCSDBQVLF-UHFFFAOYSA-N    		 CC(=O)O[S](O)(=O)=O; CC(=O)OS(=O)(=O)O ACETYLSULFATE;
    SULFO ETHANOATE
    14027
    AS9
    ZINC000058631951    		 10 C5 H10 N O6 P InChI=1S/C5H10NO6P/c1-13(
    11,12)6-3(5(9)10)2-4(7)8/
    h3H,2H2,1H3,(H,7,8)(H,9,1
    0)(H2,6,11,12)/t3-/m0/s1;
    GKKRPYJQMIDFSC-VKHMYHEASA-N    		 C[P](O)(=O)N[CH](CC(O)=O)C(O)=O; O=C(O)C
    (NP(=O)(O)C)CC(=O)O; C[P@](O)(=O)N[C@@H]
    (CC(O)=O)C(O)=O; CP(=O)(NC(CC(=O)O)C(=O)
    O)O; C[P@](=O)(N[C@@H](CC(=O)O)C(=O)O)O    		 N-[HYDROXY(METHYL)PHOSPHORYL]-L-ASPARTIC ACID;
    N-PHOSPHONOMETHYL-L-ASPARTIC ACID;
    (2S)-2-(HYDROPEROXY(METHOXY)PHOSPHORYLAMINO)SUCCINIC ACID
    14028
    ASA    		 0 C4 H7 N O3 InChI=1S/C4H7NO3/c5-3(2-6
    )1-4(7)8/h2-3H,1,5H2,(H,7
    ,8)/t3-/m0/s1;
    CGJJPOYORMGCGE-VKHMYHEASA-N    		 N[CH](CC(O)=O)C=O; N[C@@H](CC(O)=O)C=O;
    O=CC(N)CC(=O)O; C(C(C=O)N)C(=O)O; C([C@@
    H](C=O)N)C(=O)O    		 ASPARTIC ALDEHYDE
    14029
    ASB
    DB03522
    ZINC000006360489    		 0 C6 H9 N O6 InChI=1S/C6H9NO6/c7-3(6(1
    1)12)1-5(10)13-2-4(8)9/h3
    H,1-2,7H2,(H,8,9)(H,11,12
    )/t3-/m0/s1;
    VYJCBTPDYBSANG-VKHMYHEASA-N    		 C([C@@H](C(=O)O)N)C(=O)OCC(=O)O; N[CH](C
    C(=O)OCC(O)=O)C(O)=O; C(C(C(=O)O)N)C(=O)
    OCC(=O)O; N[C@@H](CC(=O)OCC(O)=O)C(O)=O;
    O=C(OCC(=O)O)CC(C(=O)O)N    		 ASPARTIC ACID-4-CARBOXYMETHYL ESTER
    14030
    ASC
    CHEMBL196
    DB00126
    ZINC000100006770    		 71 C6 H8 O6 InChI=1S/C6H8O6/c7-1-2(8)
    5-3(9)4(10)6(11)12-5/h2,5
    ,7-10H,1H2/t2-,5+/m0/s1;
    CIWBSHSKHKDKBQ-JLAZNSOCSA-N    		 OC[CH](O)[CH]1OC(=O)C(=C1O)O; C(C(C1C(=C
    (C(=O)O1)O)O)O)O; C([C@@H]([C@@H]1C(=C(C
    (=O)O1)O)O)O)O; OC[C@H](O)[C@H]1OC(=O)C(
    =C1O)O; O=C1OC(C(O)=C1O)C(O)CO    		 ASCORBIC ACID;
    Vitamin C
    14031
    ASD
    CHEMBL274826
    DB01536
    ZINC000004428526    		 49 C19 H26 O2 InChI=1S/C19H26O2/c1-18-9
    -7-13(20)11-12(18)3-4-14-
    15-5-6-17(21)19(15,2)10-8
    -16(14)18/h11,14-16H,3-10
    H2,1-2H3/t14-,15-,16-,18-
    ,19-/m0/s1;
    AEMFNILZOJDQLW-QAGGRKNESA-N    		 CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C; C[
    C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4(
    [C@H]3CCC4=O)C; O=C3CCC4C2C(C1(C(=CC(=O)
    CC1)CC2)C)CCC34C; C[C]12CC[CH]3[CH](CCC4
    =CC(=O)CC[C]34C)[CH]1CCC2=O; C[C@]12CC[C
    @H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C
    CC2=O    		 4-ANDROSTENE-3-17-DIONE
    14032
    ASE
    CHEMBL33103
    DB04275
    ZINC000000066104    		 4 C12 H14 N2 O2 InChI=1S/C12H14N2O2/c1-8(
    15)13-5-4-9-7-14-12-3-2-1
    0(16)6-11(9)12/h2-3,6-7,1
    4,16H,4-5H2,1H3,(H,13,15);
    MVAWJSIDNICKHF-UHFFFAOYSA-N    		 O=C(NCCc2c1cc(O)ccc1nc2)C; CC(=O)NCCc1c[
    nH]c2ccc(O)cc12; CC(=O)NCCc1c[nH]c2c1cc(
    cc2)O    		 N-ACETYL SEROTONIN
    14033
    ASF
    DB07387
    ZINC000003130413    		 1 C7 H14 O4 S InChI=1S/C7H14O4S/c1-2-3-
    5-12(10,11)6-4-7(8)9/h2-6
    H2,1H3,(H,8,9);
    GSHVAQAKBLEIEY-UHFFFAOYSA-N    		 CCCC[S](=O)(=O)CCC(O)=O; CCCCS(=O)(=O)CC
    C(=O)O; O=S(=O)(CCC(=O)O)CCCC    		 3-(BUTYLSULPHONYL)-PROPANOIC ACID
    14034
    ASG
    DB01872
    ZINC000013513371    		 43 C8 H15 N O9 S InChI=1S/C8H15NO9S/c1-3(1
    1)9-5-6(12)7(18-19(14,15)
    16)4(2-10)17-8(5)13/h4-8,
    10,12-13H,2H2,1H3,(H,9,11
    )(H,14,15,16)/t4-,5-,6-,7
    +,8-/m1/s1;
    WHCJUIFHMJFEFZ-UIAUGNHASA-N    		 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O
    )CO)OS(=O)(=O)O)O; O=S(=O)(O)OC1C(OC(O)C
    (NC(=O)C)C1O)CO; CC(=O)N[CH]1[CH](O)O[CH
    ](CO)[CH](O[S](O)(=O)=O)[CH]1O; CC(=O)N[
    C@H]1[C@H](O)O[C@H](CO)[C@H](O[S](O)(=O)
    =O)[C@@H]1O; CC(=O)NC1C(C(C(OC1O)CO)OS(=
    O)(=O)O)O    		 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose;
    2-DEOXY-2-ACETAMIDO-BETA-D-GALACTOSE-4-SULFATE;
    N-acetyl-4-O-sulfo-beta-D-galactosamine;
    2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactose;
    2-acetamido-2-deoxy-4-O-sulfo-D-galactose;
    2-acetamido-2-deoxy-4-O-sulfo-galactose
    14035
    ASH
    CHEMBL1231066
    ZINC000058650296    		 1 C21 H19 Cl N6 O InChI=1S/C21H19ClN6O/c22-
    19-13-24-21-20(26-18(14-2
    8(19)21)15-2-1-7-23-12-15
    )25-16-3-5-17(6-4-16)27-8
    -10-29-11-9-27/h1-7,12-14
    H,8-11H2,(H,25,26);
    FXFAGYZXIGMEEG-UHFFFAOYSA-N    		 Clc1cnc2n1cc(nc2Nc3ccc(cc3)N4CCOCC4)c5cc
    cnc5; c1cc(cnc1)c2cn3c(cnc3c(n2)Nc4ccc(c
    c4)N5CCOCC5)Cl; Clc1cnc2n1cc(nc2Nc4ccc(N
    3CCOCC3)cc4)c5cccnc5    		 3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine
    14036
    ASI    		 0 C4 H6 N O4 InChI=1/C4H7NO4/c5-2(4(8)
    9)1-3(6)7/h2H,1,5H2,(H,6,
    7)(H,8,9)/p-1/t2-/m0/s1/f
    C4H6NO4/h6H/q-1;
    CKLJMWTZIZZHCS-QKJHDDKEDV    		 N[C@@H](CC(O)=O)C([O-])=O; [O-]C(=O)C(N)
    CC(=O)O; N[CH](CC(O)=O)C([O-])=O; C(C(C(
    =O)[O-])N)C(=O)O; C([C@@H](C(=O)[O-])N)C
    (=O)O    		 L-ISO-ASPARTATE
    14037
    ASJ
    ZINC000004181820    		 0 C4 H9 N O3 InChI=1S/C4H9NO3/c5-3(2-6
    )1-4(7)8/h3,6H,1-2,5H2,(H
    ,7,8)/t3-/m0/s1;
    BUZICZZQJDLXJN-VKHMYHEASA-N    		 N[CH](CO)CC(O)=O; N[C@H](CO)CC(O)=O; C(C
    (CO)N)C(=O)O; C([C@@H](CO)N)C(=O)O; O=C(
    O)CC(N)CO    		 (3S)-3-amino-4-hydroxybutanoic acid
    14038
    ASK    		 0 C5 H9 N O3 InChI=1S/C5H9NO3/c1-3(7)4
    (6)2-5(8)9/h4H,2,6H2,1H3,
    (H,8,9)/t4-/m0/s1;
    GLBZTEXOKUGEES-BYPYZUCNSA-N    		 CC(=O)C(CC(=O)O)N; CC(=O)[CH](N)CC(O)=O;
    CC(=O)[C@@H](N)CC(O)=O; CC(=O)[C@H](CC(
    =O)O)N; O=C(C)C(N)CC(=O)O    		 DEHYDROXYMETHYLASPARTIC ACID;
    ASPARTYLMETHANE
    14039
    ASL    		 0 C7 H11 N O6 InChI=1S/C7H11NO6/c1-3(6(
    10)11)14-5(9)2-4(8)7(12)1
    3/h3-4H,2,8H2,1H3,(H,10,1
    1)(H,12,13);
    CWUGTWXZZHPDGI-UHFFFAOYSA-N    		 CC(OC(=O)CC(N)C(O)=O)C(O)=O; CC(C(=O)O)O
    C(=O)CC(C(=O)O)N; O=C(OC(C(=O)O)C)CC(C(=
    O)O)N    		 ASPARTIC ACID-4-CARBOXYETHYL ESTER
    14040
    ASM
    ZINC000033821207    		 0 C8 H10 N2 O3 InChI=1S/C8H10N2O3/c9-6(8
    (12)13)5-7(11)10-3-1-2-4-
    10/h1-4,6H,5,9H2,(H,12,13
    )/t6-/m0/s1;
    CYQJJKDVTYUIFU-LURJTMIESA-N    		 c1ccn(c1)C(=O)CC(C(=O)O)N; N[CH](CC(=O)n
    1cccc1)C(O)=O; c1ccn(c1)C(=O)C[C@@H](C(=
    O)O)N; N[C@@H](CC(=O)n1cccc1)C(O)=O; O=C
    (n1cccc1)CC(C(=O)O)N    		 2-AMINO-4-OXO-4(1H-PYRROL-1-YL)BUTANOIC ACID
    14041
    ASN
    CHEMBL58832
    DB00174
    ZINC000001532556    		 131 C4 H8 N2 O3 InChI=1S/C4H8N2O3/c5-2(4(
    8)9)1-3(6)7/h2H,1,5H2,(H2
    ,6,7)(H,8,9)/t2-/m0/s1;
    DCXYFEDJOCDNAF-REOHCLBHSA-N    		 N[C@@H](CC(N)=O)C(O)=O; O=C(N)CC(N)C(=O)
    O; N[CH](CC(N)=O)C(O)=O; C(C(C(=O)O)N)C(
    =O)N; C([C@@H](C(=O)O)N)C(=O)N    		 ASPARAGINE
    14042
    ASO
    CHEMBL344637
    ZINC000004097377    		 31 C6 H12 O5 InChI=1S/C6H12O5/c7-1-4-6
    (10)5(9)3(8)2-11-4/h3-10H
    ,1-2H2/t3-,4+,5+,6+/m0/s1;
    MPCAJMNYNOGXPB-SLPGGIOYSA-N    		 C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O;
    OC[CH]1OC[CH](O)[CH](O)[CH]1O; OC[C@H]1
    OC[C@H](O)[C@@H](O)[C@@H]1O; C1C(C(C(C(O
    1)CO)O)O)O; OC1C(OCC(O)C1O)CO    		 1,5-anhydro-D-glucitol;
    1,5-ANHYDROSORBITOL
    14043
    ASP
    CHEMBL274323
    DB00128
    ZINC000000895032    		 449 C4 H7 N O4 InChI=1S/C4H7NO4/c5-2(4(8
    )9)1-3(6)7/h2H,1,5H2,(H,6
    ,7)(H,8,9)/t2-/m0/s1;
    CKLJMWTZIZZHCS-REOHCLBHSA-N    		 C(C(C(=O)O)N)C(=O)O; C([C@@H](C(=O)O)N)C
    (=O)O; N[CH](CC(O)=O)C(O)=O; N[C@@H](CC(
    O)=O)C(O)=O; O=C(O)CC(N)C(=O)O    		 ASPARTIC ACID
    14044
    ASQ    		 0 C4 H8 N O7 P InChI=1/C4H8NO7P/c5-2(4(7
    )8)1-3(6)12-13(9,10)11/h2
    H,1,5H2,(H,7,8)(H2,9,10,1
    1)/t2-/m0/s1/f/h7,9-10H;
    IXZNKTPIYKDIGG-ANURBJKSDQ    		 C(C(C(=O)O)N)C(=O)OP(=O)(O)O; N[CH](CC(=
    O)O[P](O)(O)=O)C(O)=O; O=C(OP(=O)(O)O)CC
    (C(=O)O)N; N[C@@H](CC(=O)O[P](O)(O)=O)C(
    O)=O; C([C@@H](C(=O)O)N)C(=O)OP(=O)(O)O    		 PHOSPHOASPARTATE
    14045
    ASR
    CHEMBL351769
    DB03006    		 2 C6 H8 As N O3 InChI=1S/C6H8AsNO3/c8-6-3
    -1-5(2-4-6)7(9,10)11/h1-4
    H,8H2,(H2,9,10,11);
    XKNKHVGWJDPIRJ-UHFFFAOYSA-N    		 Nc1ccc(cc1)[As](O)(O)=O; c1cc(ccc1N)[As]
    (=O)(O)O; O=[As](O)(O)c1ccc(N)cc1    		 4-AMINOPHENYLARSONIC ACID
    14046
    ASS
    ZINC000103532629    		 2 C29 H39 N3 O InChI=1S/C29H39N3O/c1-4-1
    6-30(2)23-27-20-26-21-28(
    12-13-29(26)31(27)3)33-19
    -8-11-24-14-17-32(18-15-2
    4)22-25-9-6-5-7-10-25/h4-
    7,9-10,12-13,16,20-21,24H
    ,8,11,14-15,17-19,22-23H2
    ,1-3H3/b16-4+;
    ALOOECSBFUZTAZ-AYSLTRBKSA-N    		 CC=CN(C)Cc1cc2cc(OCCCC3CCN(CC3)Cc4ccccc4
    )ccc2n1C; CC=CN(C)Cc1cc2cc(ccc2n1C)OCCCC
    3CCN(CC3)Cc4ccccc4; C/C=C/N(C)Cc1cc2cc(c
    cc2n1C)OCCCC3CCN(CC3)Cc4ccccc4; C\C=C\N(
    C)Cc1cc2cc(OCCCC3CCN(CC3)Cc4ccccc4)ccc2n
    1C    		 (E)-N-methyl-N-[[1-methyl-5-[3-[1-(phenylmethyl)piperidin-4-yl]propoxy]indol-2-yl]methyl]prop-1-en-1-amine;
    ASS234, bound form
    14047
    AST
    DB18509    		 10 As O3 InChI=1S/AsO3/c2-1(3)4/q-
    3;
    OWTFKEBRIAXSMO-UHFFFAOYSA-N    		 [O-][As]([O-])[O-] ARSENITE
    14048
    ASU
    ZINC000006361534    		 0 C5 H11 O6 P S InChI=1S/C5H11O6PS/c6-3-1
    -5(7)13-4(3)2-11-12(8,9)1
    0/h3-7H,1-2H2,(H2,8,9,10)
    /t3-,4+,5-/m0/s1;
    LISKFBQBDFDUEX-LMVFSUKVSA-N    		 O=P(OCC1SC(O)CC1O)(O)O; C1C(C(SC1O)COP(=
    O)(O)O)O; O[C@@H]1C[C@H](O)[C@@H](CO[P](
    O)(O)=O)S1; C1[C@@H]([C@H](S[C@@H]1O)COP
    (=O)(O)O)O; O[CH]1C[CH](O)[CH](CO[P](O)(
    O)=O)S1    		 4'-THIO-2'4'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE
    14049
    ASV
    DB03427
    ZINC000006363128    		 4 C13 H21 N3 O6 S InChI=1S/C13H21N3O6S/c1-2
    -8(13(21)22)16-11(18)9(6-
    23)15-10(17)5-3-4-7(14)12
    (19)20/h2,7-9,23H,1,3-6,1
    4H2,(H,15,17)(H,16,18)(H,
    19,20)(H,21,22)/t7-,8+,9-
    /m0/s1;
    JJJCGQKXGIRXKN-YIZRAAEISA-N    		 O=C(NC(\C=C)C(=O)O)C(NC(=O)CCCC(C(=O)O)N
    )CS; C=CC(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C
    (=O)O)N; C=C[C@H](C(=O)O)NC(=O)[C@H](CS)
    NC(=O)CCC[C@@H](C(=O)O)N; N[C@@H](CCCC(=
    O)N[C@@H](CS)C(=O)N[C@H](C=C)C(O)=O)C(O)
    =O; N[CH](CCCC(=O)N[CH](CS)C(=O)N[CH](C=
    C)C(O)=O)C(O)=O    		 DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-VINYLGLYCINE
    14050
    ASW
    CHEMBL43
    DB00276
    ZINC000003812923    		 11 C21 H19 N3 O3 S InChI=1S/C21H19N3O3S/c1-2
    7-20-13-14(24-28(2,25)26)
    11-12-19(20)23-21-15-7-3-
    5-9-17(15)22-18-10-6-4-8-
    16(18)21/h3-13,24H,1-2H3,
    (H,22,23);
    XCPGHVQEEXUHNC-UHFFFAOYSA-N    		 O=S(=O)(Nc1ccc(c(OC)c1)Nc2c4c(nc3c2cccc3
    )cccc4)C; COc1cc(N[S](C)(=O)=O)ccc1Nc2c3
    ccccc3nc4ccccc24; COc1cc(ccc1Nc2c3ccccc3
    nc4c2cccc4)NS(=O)(=O)C    		 N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;
    Amsacrine
    14051
    ASX    		 0 C4 H6 N O2 X2 ;
    		 *=C(*)C[C@@H](C(=O)O)N; *=C(*)CC(C(=O)O)
    N; C(C[CH](N)C(O)=O)(=[F,Cl,Br,I])[F,Cl,
    Br,I]; C(C[C@H](N)C(O)=O)(=[F,Cl,Br,I])[
    F,Cl,Br,I]    		 ASP/ASN AMBIGUOUS
    14052
    ASY
    ZINC000101424794    		 3 C18 H32 O3 InChI=1S/C18H32O3/c1-2-3-
    4-5-8-11-14-17(19)15-12-9
    -6-7-10-13-16-18(20)21/h8
    ,11H,2-7,9-10,12-16H2,1H3
    ,(H,20,21)/b11-8+;
    IEQLMTRAAYQDSD-DHZHZOJOSA-N    		 CCCCCC=CCC(=O)CCCCCCCCC(O)=O; CCCCC\C=C\
    CC(=O)CCCCCCCCC(O)=O; O=C(C/C=C/CCCCC)CC
    CCCCCCC(=O)O; CCCCC\C=C\CC(=O)CCCCCCCCC(
    =O)O; CCCCCC=CCC(=O)CCCCCCCCC(=O)O    		 (12E)-10-oxooctadec-12-enoic acid
    14053
    ASZ
    ZINC000001671858    		 1 C4 H11 N O3 S InChI=1S/C4H11NO3S/c1-5(2
    )3-4-9(6,7)8/h3-4H2,1-2H3
    ,(H,6,7,8);
    CFAFEJHONLMPQY-UHFFFAOYSA-N    		 CN(C)CCS(=O)(=O)O; CN(C)CC[S](O)(=O)=O;
    O=S(=O)(O)CCN(C)C    		 2-(DIMETHYLAMINO)ETHANESULFONIC ACID
    14054
    AT1
    CHEMBL594840
    DB02347
    ZINC000002047684    		 5 C11 H19 N2 O7 P InChI=1S/C11H19N2O7P/c1-1
    1(2,3)8-6(4-7(12)10(14)15
    )9(13-20-8)19-5-21(16,17)
    18/h7H,4-5,12H2,1-3H3,(H,
    14,15)(H2,16,17,18)/t7-/m
    0/s1;
    AGSOOCUNMTYPSE-ZETCQYMHSA-N    		 CC(C)(C)c1onc(OC[P](O)(O)=O)c1C[C@H](N)C
    (O)=O; CC(C)(C)c1c(c(no1)OCP(=O)(O)O)CC(
    C(=O)O)N; O=P(O)(O)COc1noc(c1CC(C(=O)O)N
    )C(C)(C)C; CC(C)(C)c1c(c(no1)OCP(=O)(O)O
    )C[C@@H](C(=O)O)N; CC(C)(C)c1onc(OC[P](O
    )(O)=O)c1C[CH](N)C(O)=O    		 (S)-2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4-ISOXAZOLYL)PROPIONIC ACID
    14055
    AT2
    CHEMBL420671
    DB07388    		 14 C14 H21 N3 O2 InChI=1S/C14H21N3O2/c1-3-
    19-14(18)17-8-5-12(6-9-17
    )16-13-10-11(2)4-7-15-13/
    h4,7,10,12H,3,5-6,8-9H2,1
    -2H3,(H,15,16);
    LNRMJBWADUSJTA-UHFFFAOYSA-N    		 CCOC(=O)N1CCC(CC1)Nc2cc(C)ccn2; CCOC(=O)
    N1CCC(CC1)Nc2cc(ccn2)C; O=C(OCC)N2CCC(Nc
    1nccc(c1)C)CC2    		 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE
    14056
    AT3
    CHEMBL1231076
    ZINC000000163689    		 13 C7 H16 N O S InChI=1S/C7H16NOS/c1-7(9)
    10-6-5-8(2,3)4/h5-6H2,1-4
    H3/q+1;
    GFFIJCYHQYHUHB-UHFFFAOYSA-N    		 CC(=O)SCC[N+](C)(C)C; O=C(SCC[N+](C)(C)C
    )C    		 ACETYLTHIOCHOLINE;
    2-{[(1S)-1-HYDROXYETHYL]THIO}-N,N,N-TRIMETHYLETHANAMINIUM
    14057
    AT4
    CHEMBL335206    		 9 C10 H15 N5 O9 P2 S InChI=1S/C10H15N5O9P2S/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-7(17)6(16)4(23-10)1
    -22-25(18,19)24-26(20,21)
    27/h2-4,6-7,10,16-17H,1H2
    ,(H,18,19)(H2,11,12,13)(H
    2,20,21,27)/t4-,6-,7-,10-
    /m1/s1;
    HCIKUKNAJRJFOW-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)S)O)O)
    N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(
    O)OP(=O)(O)S)O)O)N; Nc1ncnc2n(cnc12)[C@@
    H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(S)=O)[C
    @@H](O)[C@H]3O; O=P(O)(S)OP(=O)(O)OCC3OC
    (n2cnc1c(ncnc12)N)C(O)C3O; Nc1ncnc2n(cnc
    12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(S)=O)[
    CH](O)[CH]3O    		 5'-O-[(R)-HYDROXY(THIOPHOSPHONOOXY)PHOSPHORYL]ADENOSINE;
    ADENOSINE 5'-O-(2-THIODIPHOSPHATE)
    14058
    AT5
    CHEMBL1081615
    DB04631
    ZINC000014262625    		 12 C15 H21 Cl2 N O5 InChI=1S/C15H21Cl2NO5/c1-
    7(9(17)6-16)5-8(2)11(19)1
    0-12(20)13(22-3)15(23-4)1
    8-14(10)21/h7-9H,5-6H2,1-
    4H3,(H2,18,20,21)/t7-,8-,
    9-/m0/s1;
    OVULNOOPECCZRG-CIUDSAMLSA-N    		 COC1=C(OC)C(=C(C(=O)N1)C(=O)[C@@H](C)C[C
    @H](C)[C@@H](Cl)CCl)O; O=C(C1=C(O)C(OC)=
    C(OC)NC1=O)C(C)CC(C)C(Cl)CCl; CC(CC(C)C(
    =O)C1=C(C(=C(NC1=O)OC)OC)O)C(CCl)Cl; C[C
    @@H](C[C@H](C)C(=O)C1=C(C(=C(NC1=O)OC)OC
    )O)[C@H](CCl)Cl; COC1=C(OC)C(=C(C(=O)N1)
    C(=O)[CH](C)C[CH](C)[CH](Cl)CCl)O    		 3-[(2S,4S,5R)-5,6-DICHLORO-2,4-DIMETHYL-1-OXOHEXYL]-4-HYDROXY-5,6-DIMETHOXY-2(1H)-PYRIDINONE;
    ATPENIN A5;
    AA5
    14059
    AT6
    CHEMBL1221659
    DB07389
    ZINC000000008707    		 2 C16 H16 N4 O InChI=1S/C16H16N4O/c1-11-
    8-14(20-15(18)9-11)6-7-19
    -16(21)13-4-2-12(10-17)3-
    5-13/h2-5,8-9H,6-7H2,1H3,
    (H2,18,20)(H,19,21);
    QINCZVSBLITNRD-UHFFFAOYSA-N    		 N#Cc1ccc(cc1)C(=O)NCCc2nc(N)cc(c2)C; Cc1
    cc(nc(c1)N)CCNC(=O)c2ccc(cc2)C#N; Cc1cc(
    N)nc(CCNC(=O)c2ccc(cc2)C#N)c1    		 N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE
    14060
    AT7
    ZINC000013509764    		 0 C10 H14 N8 O6 P InChI=1S/C10H13N8O6P/c11-
    8-6-9(14-2-13-8)18(3-15-6
    )10-5(16-17-12)7(19)4(24-
    10)1-23-25(20,21)22/h2-5,
    7,10,12,19H,1H2,(H3-,11,1
    3,14,20,21,22)/p+1/t4-,5-
    ,7-,10-/m1/s1;
    YGVUMZRSEUFODO-QYYRPYCUSA-O    		 O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(\N=[N
    +]=[N@H])C3O; c1nc(c2c(n1)n(cn2)C3C(C(C(
    O3)COP(=O)(O)O)O)N=[N+]=N)N; c1nc(c2c(n1
    )n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(
    =O)(O)O)O)N=[N+]=N)N; Nc1ncnc2n(cnc12)[C
    H]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3N=[N+
    ]=N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P]
    (O)(O)=O)[C@@H](O)[C@H]3N=[N+]=N    		 2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yl-adenine-5'-monophosphate
    14061
    AT8    		 1 C24 H22 Cl3 N3 InChI=1S/C24H22Cl3N3/c1-2
    -16-5-3-4-6-17(16)18-8-7-
    15(11-19(18)25)14-28-10-9
    -24-29-22-12-20(26)21(27)
    13-23(22)30-24/h3-8,11-13
    ,28H,2,9-10,14H2,1H3,(H,2
    9,30);
    NBOVOCNPTOULPE-UHFFFAOYSA-N    		 CCc1ccccc1c2ccc(CNCCc3[nH]c4cc(Cl)c(Cl)c
    c4n3)cc2Cl; CCc1ccccc1c2ccc(cc2Cl)CNCCc3
    [nH]c4cc(c(cc4n3)Cl)Cl    		 2-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine
    14062
    AT9
    CHEMBL1630001
    ZINC000066258646    		 4 C11 H17 F N5 O13 P3 InChI=1S/C11H17FN5O13P3/c
    1-11(12)6(18)4(2-27-32(23
    ,24)30-33(25,26)29-31(20,
    21)22)28-9(11)17-3-14-5-7
    (17)15-10(13)16-8(5)19/h3
    -4,6,9,18H,2H2,1H3,(H,23,
    24)(H,25,26)(H2,20,21,22)
    (H3,13,15,16,19)/t4-,6-,9
    -,11-/m1/s1;
    GFEXCNGIPRYQFE-GITKWUPZSA-N    		 C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(=O)O[P
    ](O)(=O)O[P](O)(O)=O)O[C@H]1n2cnc3C(=O)N
    C(=Nc23)N; CC1(C(C(OC1n2cnc3c2N=C(NC3=O)
    N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F; C[C
    ]1(F)[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)
    O[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N
    ; C[C@]1([C@@H]([C@H](O[C@H]1n2cnc3c2N=C
    (NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
    )F    		 [[(2R,3R,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate;
    AT-9010
    14063
    ATA
    DB02146
    ZINC000012501645    		 4 C18 H30 N8 O6 S InChI=1S/C18H30N8O6S/c1-4
    -20-16-24-17(22-9(2)3)26-
    18(25-16)33-8-11(14(30)21
    -7-13(28)29)23-12(27)6-5-
    10(19)15(31)32/h9-11H,4-8
    ,19H2,1-3H3,(H,21,30)(H,2
    3,27)(H,28,29)(H,31,32)(H
    2,20,22,24,25,26)/t10-,11
    -/m0/s1;
    WDLCRTLULMGVMR-QWRGUYRKSA-N    		 CCNc1nc(nc(n1)SCC(C(=O)NCC(=O)O)NC(=O)CC
    C(C(=O)O)N)NC(C)C; CCNc1nc(nc(n1)SC[C@@H
    ](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)
    NC(C)C; CCNc1nc(NC(C)C)nc(SC[CH](NC(=O)C
    C[CH](N)C(O)=O)C(=O)NCC(O)=O)n1; CCNc1nc
    (NC(C)C)nc(SC[C@H](NC(=O)CC[C@H](N)C(O)=
    O)C(=O)NCC(O)=O)n1; O=C(O)C(N)CCC(=O)NC(
    C(=O)NCC(=O)O)CSc1nc(nc(n1)NC(C)C)NCC    		 ATRAZINE GLUTATHIONE CONJUGATE
    14064
    ATC
    ZINC000003932032    		 1 C25 H30 N4 O8 InChI=1S/C25H30N4O8/c1-28
    (2)9-14(30)27-13-6-5-10-7
    -11-8-12-18(29(3)4)21(33)
    17(24(26)36)23(35)25(12,3
    7)22(34)16(11)20(32)15(10
    )19(13)31/h5-6,11-12,18,3
    1,33-34,37H,7-9H2,1-4H3,(
    H2,26,36)(H,27,30)/t11-,1
    2-,18-,25-/m0/s1;
    OAZYAPOSQALFER-CLPWGHEBSA-N    		 CN(C)CC(=O)Nc1ccc2c(c1O)C(=O)C3=C(C4(C(C
    C3C2)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O; CN(
    C)CC(=O)Nc1ccc2C[CH]3C[CH]4[CH](N(C)C)C(
    =C(C(N)=O)C(=O)[C]4(O)C(=C3C(=O)c2c1O)O)
    O; CN(C)CC(=O)Nc1ccc2C[C@H]3C[C@H]4[C@H]
    (N(C)C)C(=C(C(N)=O)C(=O)[C@@]4(O)C(=C3C(
    =O)c2c1O)O)O; CN(C)CC(=O)Nc1ccc2c(c1O)C(
    =O)C3=C([C@]4([C@@H](C[C@@H]3C2)[C@@H](C
    (=C(C4=O)C(=O)N)O)N(C)C)O)O; O=C(Nc3c(O)
    c2C(=O)C1=C(O)C4(O)C(=O)C(C(=O)N)=C(O)C(
    N(C)C)C4CC1Cc2cc3)CN(C)C    		 9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEOXY-6-DEMETHYL-TETRACYCLINE
    14065
    ATD    		 0 C10 H15 N2 O8 P InChI=1S/C10H15N2O8P/c1-5
    -3-12(10(15)11-9(5)14)8-2
    -6(7(4-13)19-8)20-21(16,1
    7)18/h3,6-8,13H,2,4H2,1H3
    ,(H,11,14,15)(H2,16,17,18
    )/t6-,7+,8-/m0/s1;
    XXYIANZGUOSQHY-RNJXMRFFSA-N    		 CC1=CN([CH]2C[CH](O[P](O)(O)=O)[CH](CO)O
    2)C(=O)NC1=O; O=C1NC(=O)N(C=C1C)C2OC(C(O
    P(=O)(O)O)C2)CO; CC1=CN(C(=O)NC1=O)[C@@H
    ]2C[C@@H]([C@H](O2)CO)OP(=O)(O)O; CC1=CN
    (C(=O)NC1=O)C2CC(C(O2)CO)OP(=O)(O)O; CC1
    =CN([C@@H]2C[C@H](O[P](O)(O)=O)[C@@H](CO
    )O2)C(=O)NC1=O    		 THYMIDINE-3'-PHOSPHATE
    14066
    ATE
    CHEMBL142348
    DB01889
    ZINC000004352598    		 2 C19 H30 O InChI=1S/C19H30O/c1-18-9-
    3-4-16(18)15-6-5-13-12-14
    (20)7-11-19(13,2)17(15)8-
    10-18/h3,9,13-17,20H,4-8,
    10-12H2,1-2H3/t13-,14+,15
    -,16-,17-,18-,19-/m0/s1;
    KRVXMNNRSSQZJP-PHFHYRSDSA-N    		 C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CC[C@@
    H]4[C@@]3(CC[C@H](C4)O)C; C[C@]12CC[C@H]
    3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H
    ]1CC=C2; CC12CCC3C(C1CC=C2)CCC4C3(CCC(C4
    )O)C; C[C]12CC[CH]3[CH](CC[CH]4C[CH](O)C
    C[C]34C)[CH]1CC=C2; OC4CCC3(C2C(C1C(C=CC
    1)(CC2)C)CCC3C4)C    		 16,17-ANDROSTENE-3-OL
    14067
    ATF
    CHEMBL1160358
    ZINC000015501787    		 7 C11 H16 F2 N5 O12 P3 InChI=1S/C11H16F2N5O12P3/
    c12-11(13,31(21,22)23)32(
    24,25)30-33(26,27)28-1-4-
    6(19)7(20)10(29-4)18-3-17
    -5-8(14)15-2-16-9(5)18/h2
    -4,6-7,10,19-20H,1H2,(H,2
    4,25)(H,26,27)(H2,14,15,1
    6)(H2,21,22,23)/t4-,6-,7-
    ,10-/m1/s1;
    ODWAWOIUPXBZKQ-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(C(F)(F)P(=O)(O)O)O)O)O)N; FC(F)(P(
    =O)(O)O)P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(
    ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)[C@H
    ]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O
    [P@@](=O)(C(F)(F)P(=O)(O)O)O)O)O)N; Nc1n
    cnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](
    O)(=O)C(F)(F)[P](O)(O)=O)[CH](O)[CH]3O;
    Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(
    =O)O[P@@](O)(=O)C(F)(F)[P](O)(O)=O)[C@@H
    ](O)[C@H]3O    		 PHOSPHODIFLUOROMETHYLPHOSPHONIC ACID-ADENYLATE ESTER
    14068
    ATG    		 0 C10 H16 N5 O12 P3 S InChI=1S/C10H16N5O12P3S/c
    11-8-5-9(13-2-12-8)15(3-1
    4-5)10-7(17)6(16)4(25-10)
    1-24-28(18,19)26-29(20,21
    )27-30(22,23)31/h2-4,6-7,
    10,16-17H,1H2,(H,18,19)(H
    ,20,21)(H2,11,12,13)(H2,2
    2,23,31)/t4-,6-,7-,10-/m1
    /s1;
    NLTUCYMLOPLUHL-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)O[P](O)(=O)O[P](O)(S)=O)[C@@H](O)[C@H]
    3O; O=P(O)(S)OP(=O)(O)OP(=O)(O)OCC3OC(n2
    cnc1c(ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn
    2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O
    )(O)O[P@](=O)(O)O[P@@](=O)(O)S)O)O)N; c1
    nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(
    =O)(O)OP(=O)(O)S)O)O)N; Nc1ncnc2n(cnc12)
    [CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O
    )(S)=O)[CH](O)[CH]3O    		 PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER
    14069
    ATH
    DB03964    		 1 C6 H3 O7 InChI=1S/C6H6O7/c7-3(8)1-
    2(5(10)11)4(9)6(12)13/h1,
    4,9H,(H,7,8)(H,10,11)(H,1
    2,13)/p-3/b2-1+/t4-/m1/s1;
    WUUVSJBKHXDKBS-ROFOPDMZSA-K    		 [O-]C(=O)C(O)C(=C/C([O-])=O)\C(=O)[O-];
    C(=C(C(C(=O)[O-])O)C(=O)[O-])C(=O)[O-];
    O[CH](C([O-])=O)C(=CC([O-])=O)C([O-])=O;
    O[C@@H](C([O-])=O)\C(=C/C([O-])=O)C([O-
    ])=O; C(=C(/[C@H](C(=O)[O-])O)\C(=O)[O-]
    )/C(=O)[O-]    		 4-HYDROXY-ACONITATE ION
    14070
    ATI    		 0 C21 H38 N4 O8 InChI=1S/C21H38N4O8/c1-9(
    2)7-12(22)17(28)20(31)25-
    16(11(5)6)19(30)24-15(10(
    3)4)18(29)23-13(21(32)33)
    8-14(26)27/h9-13,15-17,28
    H,7-8,22H2,1-6H3,(H,23,29
    )(H,24,30)(H,25,31)(H,26,
    27)(H,32,33)/t12-,13+,15-
    ,16+,17+/m1/s1;
    QFAADIRHLBXJJS-FITYOTRXSA-N    		 CC(C)CC(C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(
    =O)NC(CC(=O)O)C(=O)O)O)N; CC(C)C[C@H]([C
    @@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)
    C)C(=O)N[C@@H](CC(=O)O)C(=O)O)O)N; CC(C)
    C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(C)C)C(=
    O)N[C@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)
    =O; CC(C)C[CH](N)[CH](O)C(=O)N[CH](C(C)C
    )C(=O)N[CH](C(C)C)C(=O)N[CH](CC(O)=O)C(O
    )=O; O=C(NC(C(=O)NC(C(=O)NC(C(=O)O)CC(=O
    )O)C(C)C)C(C)C)C(O)C(N)CC(C)C    		 N-(3-AMINO-2-HYDROXY-5-METHYLHEXANOYL)VALYLVALYLASPARTIC ACID;
    AMASTATIN
    14071
    ATJ
    CHEMBL1231082
    ZINC000004529330    		 2 C2 H7 O3 P InChI=1S/C2H7O3P/c1-2-5-6
    (3)4/h6H,2H2,1H3,(H,3,4);
    VUERQRKTYBIULR-UHFFFAOYSA-N    		 CCO[P@@H](O)=O; CCOP(=O)O; O=P(O)OCC; CC
    O[P@H](=O)O; CCO[PH](O)=O    		 ETHYL HYDROGEN PHOSPHONATE
    14072
    ATK
    CHEMBL2048144
    ZINC000043169397    		 1 C22 H22 N6 O2 InChI=1S/C22H22N6O2/c29-2
    2(30)9-15-7-8-27(14-15)20
    -12-23-13-21(26-20)28-19-
    10-18(6-5-16(19)11-24-28)
    25-17-3-1-2-4-17/h5-8,10-
    14,17,25H,1-4,9H2,(H,29,3
    0);
    YQTMYRNBXJDYDN-UHFFFAOYSA-N    		 OC(=O)Cc1ccn(c1)c2cncc(n2)n3ncc4ccc(NC5C
    CCC5)cc34; c1cc2cnn(c2cc1NC3CCCC3)c4cncc
    (n4)n5ccc(c5)CC(=O)O; O=C(O)Cc1ccn(c1)c2
    nc(cnc2)n4ncc3ccc(cc34)NC5CCCC5    		 (1-{6-[6-(cyclopentylamino)-1H-indazol-1-yl]pyrazin-2-yl}-1H-pyrrol-3-yl)acetic acid
    14073
    ATL
    ZINC000064417292    		 0 C11 H15 N2 O9 P InChI=1S/C11H15N2O9P/c1-5
    -2-13(10(16)12-8(5)15)9-6
    -7(14)11(22-9,3-20-6)4-21
    -23(17,18)19/h2,6-7,9,14H
    ,3-4H2,1H3,(H,12,15,16)(H
    2,17,18,19)/t6-,7+,9+,11-
    /m0/s1;
    BXKGBLDLIZEIJX-QJSROADHSA-N    		 CC1=CN(C(=O)NC1=O)C2C3C(C(O2)(CO3)COP(=O
    )(O)O)O; CC1=CN([CH]2O[C]3(CO[CH]2[CH]3O
    )CO[P](O)(O)=O)C(=O)NC1=O; CC1=CN([C@@H]
    2O[C@@]3(CO[C@H]2[C@H]3O)CO[P](O)(O)=O)C
    (=O)NC1=O; O=C1C(=CN(C(=O)N1)C3OC2(C(O)C
    3OC2)COP(=O)(O)O)C; CC1=CN(C(=O)NC1=O)[C
    @H]2[C@@H]3[C@H]([C@](O2)(CO3)COP(=O)(O)
    O)O    		 [(1S,3R,4S,7R)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE
    14074
    ATM
    CHEMBL257695
    DB03666
    ZINC000012503817    		 22 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c1-5
    -3-15(10(17)12-9(5)16)8-2
    -6(13-14-11)7(22-8)4-21-2
    3(18,19)20/h3,6-8H,2,4H2,
    1H3,(H,12,16,17)(H2,18,19
    ,20)/t6-,7+,8+/m0/s1;
    OIFWQOKDSPDILA-XLPZGREQSA-N    		 CC1=CN([CH]2C[CH](N=[N+]=[N-])[CH](CO[P]
    (O)(O)=O)O2)C(=O)NC1=O; O=C1NC(=O)N(C=C1
    C)C2OC(C(\N=[N+]=[N-])C2)COP(=O)(O)O; CC
    1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)N=
    [N+]=[N-]; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@
    H]([C@H](O2)COP(=O)(O)O)N=[N+]=[N-]; CC1
    =CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P
    ](O)(O)=O)O2)C(=O)NC1=O    		 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE
    14075
    ATO
    CHEMBL1231084
    ZINC000001661230    		 1 C3 H5 Cl O InChI=1S/C3H5ClO/c1-3(5)2
    -4/h2H2,1H3;
    BULLHNJGPPOUOX-UHFFFAOYSA-N    		 CC(=O)CCl; ClCC(=O)C CHLOROACETONE
    14076
    ATP
    CHEMBL14249
    DB00171
    ZINC000004261765    		 9664 C10 H16 N5 O13 P3 InChI=1S/C10H16N5O13P3/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-7(17)6(16)4(26-10)1
    -25-30(21,22)28-31(23,24)
    27-29(18,19)20/h2-4,6-7,1
    0,16-17H,1H2,(H,21,22)(H,
    23,24)(H2,11,12,13)(H2,18
    ,19,20)/t4-,6-,7-,10-/m1/
    s1;
    ZKHQWZAMYRWXGA-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OP(=O)(O)O)O)O)N; Nc1ncnc2n(cnc1
    2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P]
    (O)(O)=O)[CH](O)[CH]3O; O=P(O)(O)OP(=O)(
    O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C
    3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(
    =O)(O)O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[
    C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O
    )=O)[C@@H](O)[C@H]3O    		 ADENOSINE-5'-TRIPHOSPHATE
    14077
    ATQ
    CHEMBL362148
    DB02335
    ZINC000018354955    		 2 C3 H6 N2 S InChI=1S/C3H6N2S/c4-3-5-1
    -2-6-3/h1-2H2,(H2,4,5);
    REGFWZVTTFGQOJ-UHFFFAOYSA-N    		 NC1=NCCS1; N1=C(SCC1)N; C1CSC(=N1)N 2-AMINOTHIAZOLINE
    14078
    ATR
    DB02363
    ZINC000013523101    		 31 C10 H16 N5 O13 P3 InChI=1S/C10H16N5O13P3/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-7(27-29(17,18)19)6(
    16)4(26-10)1-25-31(23,24)
    28-30(20,21)22/h2-4,6-7,1
    0,16H,1H2,(H,23,24)(H2,11
    ,12,13)(H2,17,18,19)(H2,2
    0,21,22)/t4-,6-,7-,10-/m1
    /s1;
    YPTPYQSAVGGMFN-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(
    =O)O[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(O
    )=O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O
    )(O)OP(=O)(O)O)O)OP(=O)(O)O)N; c1nc(c2c(
    n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    [P@@](=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N; O
    =P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N
    )C(OP(=O)(O)O)C3O; Nc1ncnc2n(cnc12)[CH]3
    O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[C
    H]3O[P](O)(O)=O    		 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE
    14079
    ATS
    DB02937    		 2 C11 H18 As N5 O12 P2 InChI=1S/C11H18AsN5O12P2/
    c13-9-6-10(15-3-14-9)17(4
    -16-6)11-8(19)7(18)5(28-1
    1)1-27-31(25,26)29-30(23,
    24)2-12(20,21)22/h3-5,7-8
    ,11,18-19H,1-2H2,(H,23,24
    )(H,25,26)(H2,13,14,15)(H
    2,20,21,22)/t5-,7-,8-,11-
    /m1/s1;
    KHQOAQLQNLUEQN-IOSLPCCCSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)C[As](O)(O)=O)[CH](O)[CH]3O; O
    =[As](O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cn
    c1c(ncnc12)N)C(O)C3O; Nc1ncnc2n(cnc12)[C
    @@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)C
    [As](O)(O)=O)[C@@H](O)[C@H]3O; c1nc(c2c(
    n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    [P@](=O)(O)O[P@@](=O)(C[As](=O)(O)O)O)O)
    O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O
    )(O)OP(=O)(C[As](=O)(O)O)O)O)O)N    		 GAMMA-ARSONO-BETA, GAMMA-METHYLENEADENOSINE-5'-DIPHOSPHATE
    14080
    ATT
    CHEMBL249847
    DB07390
    ZINC000006379443    		 1 C13 H15 N5 O2 S2 InChI=1S/C13H15N5O2S2/c1-
    14-10(19)9(7-8-5-3-2-4-6-
    8)15-11(20)16-12-17-18-13
    (21)22-12/h2-6,9H,7H2,1H3
    ,(H,14,19)(H,18,21)(H2,15
    ,16,17,20)/t9-/m0/s1;
    RKWXKADYTDWZIJ-VIFPVBQESA-N    		 CNC(=O)C(Cc1ccccc1)NC(=O)Nc2nnc(s2)S; CN
    C(=O)[C@H](Cc1ccccc1)NC(=O)Nc2sc(S)nn2;
    CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc2nnc(s2)S
    ; CNC(=O)[CH](Cc1ccccc1)NC(=O)Nc2sc(S)nn
    2; O=C(Nc1nnc(S)s1)NC(C(=O)NC)Cc2ccccc2    		 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METHYL-3-PHENYL-PROPIONAMIDE
    14081
    ATU
    CHEMBL50894
    DB04014
    ZINC000000023894    		 2 C16 H11 N3 O3 InChI=1S/C16H11N3O3/c20-1
    5-8-12-11-7-9(19(21)22)5-
    6-14(11)18-16(12)10-3-1-2
    -4-13(10)17-15/h1-7,18H,8
    H2,(H,17,20);
    OLUKILHGKRVDCT-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc2[nH]c3c(CC(=O)Nc4ccccc
    34)c2c1; [O-][N+](=O)c4cc1c(nc2c1CC(=O)N
    c3ccccc23)cc4; c1ccc2c(c1)-c3c(c4cc(ccc4
    [nH]3)[N+](=O)[O-])CC(=O)N2    		 9-NITRO-5,12-DIHYDRO-7H-BENZO[2,3]AZEPINO[4,5-B]INDOL-6-ONE;
    ALSTERPAULLONE
    14082
    ATV
    ZINC000004013905    		 0 C15 H11 N O3 InChI=1S/C15H11NO3/c17-14
    -11-5-1-3-9-4-2-6-12(13(9
    )11)15(18)16(14)7-10-8-19
    -10/h1-6,10H,7-8H2/t10-/m
    1/s1;
    TVMJTOKZNPCXOO-SNVBAGLBSA-N    		 c1cc2cccc3c2c(c1)C(=O)N(C3=O)CC4CO4; O=C
    1N(C[CH]2CO2)C(=O)c3cccc4cccc1c34; c1cc2
    cccc3c2c(c1)C(=O)N(C3=O)C[C@@H]4CO4; O=C
    1N(C[C@@H]2CO2)C(=O)c3cccc4cccc1c34    		 2-[(2R)-oxiran-2-ylmethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione;
    N-(2,3-epoxypropyl)-1,8-naphthalimide
    14083
    ATW    		 0 C20 H20 N6 O2 InChI=1S/C20H20N6O2/c1-13
    (2)23-16-4-3-15-9-22-26(1
    7(15)8-16)19-11-21-10-18(
    24-19)25-6-5-14(12-25)7-2
    0(27)28/h3-6,8-13,23H,7H2
    ,1-2H3,(H,27,28);
    BBYRUZKRFAIQSR-UHFFFAOYSA-N    		 CC(C)Nc1ccc2cnn(c2c1)c3cncc(n3)n4ccc(c4)
    CC(=O)O; O=C(O)Cc1ccn(c1)c2nc(cnc2)n4ncc
    3ccc(cc34)NC(C)C; CC(C)Nc1ccc2cnn(c3cncc
    (n3)n4ccc(CC(O)=O)c4)c2c1    		 (1-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}-1H-pyrrol-3-yl)acetic acid
    14084
    ATX
    DB07391    		 1 C9 H15 N3 O2 InChI=1S/C9H15N3O2/c1-5(1
    0)6(13)7-11-12-8(14-7)9(2
    ,3)4/h5H,10H2,1-4H3/t5-/m
    0/s1;
    PVDZDTVFUVTTDU-YFKPBYRVSA-N    		 O=C(c1nnc(o1)C(C)(C)C)C(N)C; C[C@@H](C(=
    O)c1nnc(o1)C(C)(C)C)N; C[C@H](N)C(=O)c1o
    c(nn1)C(C)(C)C; CC(C(=O)c1nnc(o1)C(C)(C)
    C)N; C[CH](N)C(=O)c1oc(nn1)C(C)(C)C    		 (2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPAN-1-ONE;
    2-ALANYL-5-TERT-BUTYL-[1,3,4]-OXADIAZOLE
    14085
    ATY
    DB02549
    ZINC000012502259    		 2 C12 H18 N2 O12 P2 InChI=1S/C12H18N2O12P2/c1
    -6-4-14(12(17)13-11(6)16)
    10-3-8(24-7(2)15)9(25-10)
    5-23-28(21,22)26-27(18,19
    )20/h4,8-10H,3,5H2,1-2H3,
    (H,21,22)(H,13,16,17)(H2,
    18,19,20)/t8-,9+,10+/m0/s
    1;
    UWSIAAWKEICIJY-IVZWLZJFSA-N    		 CC(=O)O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P]
    (O)(O)=O)N2C=C(C)C(=O)NC2=O; CC1=CN(C(=O
    )NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)OC
    (=O)C; O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N
    C(=O)C(=C1)C)CC2OC(=O)C; CC(=O)O[C@H]1C[
    C@@H](O[C@@H]1CO[P@](O)(=O)O[P](O)(O)=O)
    N2C=C(C)C(=O)NC2=O; CC1=CN(C(=O)NC1=O)[C
    @H]2C[C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O
    )(O)O)OC(=O)C    		 3'-O-ACETYLTHYMIDINE-5'-DIPHOSPHATE
    14086
    ATZ
    CHEMBL15063
    DB07392
    ZINC000003078958    		 1 C8 H14 Cl N5 InChI=1S/C8H14ClN5/c1-4-1
    0-7-12-6(9)13-8(14-7)11-5
    (2)3/h5H,4H2,1-3H3,(H2,10
    ,11,12,13,14);
    MXWJVTOOROXGIU-UHFFFAOYSA-N    		 Clc1nc(nc(n1)NC(C)C)NCC; CCNc1nc(Cl)nc(N
    C(C)C)n1; CCNc1nc(nc(n1)Cl)NC(C)C    		 2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO -1,3,5-TRIAZINE;
    ATRAZINE
    14087
    AU
    DB14534    		 87 Au InChI=1S/Au/q+1;
    ZBKIUFWVEIBQRT-UHFFFAOYSA-N    		 [Au+] GOLD ION
    14088
    AU0
    ZINC000150339663    		 1 C30 H28 Cl4 N4 O4 InChI=1S/C30H28Cl4N4O4/c1
    -16(2)42-25-14-19(41-3)6-
    7-20(25)29-36-27(17-4-8-2
    1(31)23(33)12-17)28(18-5-
    9-22(32)24(34)13-18)38(29
    )30(40)37-11-10-35-26(39)
    15-37/h4-9,12-14,16,27-28
    H,10-11,15H2,1-3H3,(H,35,
    39)/t27-,28+/m0/s1;
    SOQGENPVVRSGAY-WUFINQPMSA-N    		 CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)
    C3)c4ccc(c(c4)Cl)Cl)c5ccc(c(c5)Cl)Cl)OC;
    COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C
    (=O)N3CCNC(=O)C3)c4ccc(Cl)c(Cl)c4)c5ccc(
    Cl)c(Cl)c5; CC(C)Oc1cc(ccc1C2=N[C@H]([C@
    H](N2C(=O)N3CCNC(=O)C3)c4ccc(c(c4)Cl)Cl)
    c5ccc(c(c5)Cl)Cl)OC; COc1ccc(c(OC(C)C)c1
    )C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc
    (Cl)c(Cl)c4)c5ccc(Cl)c(Cl)c5    		 Caylin-1;
    4-[[(4~{S},5~{R})-4,5-bis(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one
    14089
    AU1
    CHEMBL576570
    ZINC000013508991    		 8 C10 H16 N6 O9 P2 InChI=1S/C10H16N6O9P2/c11
    -8-5-9(13-2-12-8)16(3-14-
    5)10-7(18)6(17)4(25-10)1-
    24-27(22,23)15-26(19,20)2
    1/h2-4,6-7,10,17-18H,1H2,
    (H2,11,12,13)(H4,15,19,20
    ,21,22,23)/t4-,6-,7-,10-/
    m1/s1;
    FJNYKURUYWTJIG-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)N[P](O)(O)=O)[C@@H](O)[C@H]3O; c1nc(c2
    c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NP(=O)(O)O
    )O)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]
    ([C@@H]([C@H](O3)COP(=O)(NP(=O)(O)O)O)O)
    O)N; O=P(O)(O)NP(=O)(O)OCC3OC(n2cnc1c(nc
    nc12)N)C(O)C3O; Nc1ncnc2n(cnc12)[CH]3O[C
    H](CO[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3
    O    		 5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]adenosine;
    Adenosine 5-(alpha,beta-imido)diphosphate
    14090
    AU2    		 3 C22 H20 Cl2 N3 InChI=1S/C22H19Cl2N3/c23-
    17-12-15(13-18(24)22(17)1
    6-6-2-1-3-7-16)14-25-11-1
    0-21-26-19-8-4-5-9-20(19)
    27-21/h1-9,12-13,25H,10-1
    1,14H2,(H,26,27)/p+1;
    VTNLFGBARUUNPG-UHFFFAOYSA-O    		 c1ccc(cc1)c2c(cc(cc2Cl)C[NH2+]CCc3[nH]c4
    ccccc4n3)Cl; Clc1cc(C[NH2+]CCc2[nH]c3ccc
    cc3n2)cc(Cl)c1c4ccccc4    		 2-(1~{H}-benzimidazol-2-yl)ethyl-[[3,5-bis(chloranyl)-4-phenyl-phenyl]methyl]azanium
    14091
    AU3    		 13 Au InChI=1S/Au/q+3;
    CBMIPXHVOVTTTL-UHFFFAOYSA-N    		 [Au+3] GOLD 3+ ION
    14092
    AU4
    ZINC000011737272    		 1 C17 H23 N3 InChI=1S/C17H23N3/c1-19(2
    )15-9-5-13(6-10-15)17(18)
    14-7-11-16(12-8-14)20(3)4
    /h5-12,17H,18H2,1-4H3;
    SGTJPINAQYDQHG-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)N; CN(C
    )c1ccc(cc1)C(N)c2ccc(cc2)N(C)C; N(c1ccc(
    cc1)C(c2ccc(N(C)C)cc2)N)(C)C    		 4,4'-(AMINOMETHYLENE)BIS(N,N-DIMETHYLANILINE)
    14093
    AU5
    CHEMBL2140523
    ZINC000073096242    		 2 C24 H32 N6 O3 InChI=1S/C24H32N6O3/c1-28
    -12-10-17(11-13-28)33-18-
    8-9-19(21(14-18)32-3)26-2
    3-25-15-20-22(27-23)30(24
    (31)29(20)2)16-6-4-5-7-16
    /h8-9,14-17H,4-7,10-13H2,
    1-3H3,(H,25,26,27);
    YUKWVHPTFRQHMF-UHFFFAOYSA-N    		 COc1cc(OC2CCN(C)CC2)ccc1Nc3ncc4N(C)C(=O)
    N(C5CCCC5)c4n3; CN1CCC(CC1)Oc2ccc(c(c2)O
    C)Nc3ncc4c(n3)N(C(=O)N4C)C5CCCC5    		 9-CYCLOPENTYL-2-[[2-METHOXY-4-[(1-METHYLPIPERIDIN-4-YL)OXY]-PHENYL]AMINO]-7-METHYL-7,9-DIHYDRO-8H-PURIN-8-ONE
    14094
    AU6
    CHEMBL4740650
    ZINC000002762849    		 4 C15 H14 N2 O3 InChI=1S/C15H14N2O3/c1-10
    -5-7-12(8-6-10)16-15(20)1
    7-13-4-2-3-11(9-13)14(18)
    19/h2-9H,1H3,(H,18,19)(H2
    ,16,17,20);
    TYCRWVKJQQIRNE-UHFFFAOYSA-N    		 OC(c1cc(ccc1)NC(Nc2ccc(C)cc2)=O)=O; Cc1c
    cc(cc1)NC(=O)Nc2cccc(c2)C(=O)O; Cc1ccc(N
    C(=O)Nc2cccc(c2)C(O)=O)cc1    		 3-{[(4-methylphenyl)carbamoyl]amino}benzoic acid
    14095
    AU7    		 2 C26 H24 Cl N O3 InChI=1S/C26H24ClNO3/c1-1
    5(25-20(16-5-6-16)3-2-4-2
    2(25)27)31-19-10-11-23-21
    (13-19)26(17-7-8-17)18(14
    -28-23)9-12-24(29)30/h2-4
    ,9-17H,5-8H2,1H3,(H,29,30
    )/b12-9+/t15-/m0/s1;
    HOMQCLNBKVHZGD-RZXPCSSPSA-N    		 C[C@H](Oc1ccc2ncc(/C=C/C(O)=O)c(C3CC3)c2
    c1)c4c(Cl)cccc4C5CC5; C[C@@H](c1c(cccc1C
    l)C2CC2)Oc3ccc4c(c3)c(c(cn4)/C=C/C(=O)O)
    C5CC5; C[CH](Oc1ccc2ncc(C=CC(O)=O)c(C3CC
    3)c2c1)c4c(Cl)cccc4C5CC5; c2(C1CC1)cccc(
    c2C(C)Oc3ccc5c(c3)c(C4CC4)c(cn5)[C@H]=[C
    @H]C(O)=O)Cl; CC(c1c(cccc1Cl)C2CC2)Oc3cc
    c4c(c3)c(c(cn4)C=CC(=O)O)C5CC5    		 (2E)-3-{6-[(1S)-1-(2-chloro-6-cyclopropylphenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid
    14096
    AU8    		 2 C13 H12 Cl2 N InChI=1S/C13H11Cl2N/c14-1
    1-6-9(8-16)7-12(15)13(11)
    10-4-2-1-3-5-10/h1-7H,8,1
    6H2/p+1;
    CVRVMSHFNIYTSS-UHFFFAOYSA-O    		 c1ccc(cc1)c2c(cc(cc2Cl)C[NH3+])Cl; [NH3+
    ]Cc1cc(Cl)c(c(Cl)c1)c2ccccc2    		 [3,5-bis(chloranyl)-4-phenyl-phenyl]methylazanium
    14097
    AU9    		 2 C27 H27 N3 O5 S InChI=1S/C27H27N3O5S/c1-1
    8-22(21-9-3-2-4-10-21)11-
    6-12-24(18)34-16-25-29-30
    -27(35-25)36-17-20-8-5-7-
    19(13-20)14-28-23(15-31)2
    6(32)33/h2-13,23,28,31H,1
    4-17H2,1H3,(H,32,33)/t23-
    /m0/s1;
    AAJMOHIHVOUUDE-QHCPKHFHSA-N    		 Cc1c(cccc1OCc2nnc(o2)SCc3cccc(c3)CNC(CO)
    C(=O)O)c4ccccc4; Cc1c(OCc2oc(SCc3cccc(CN
    [CH](CO)C(O)=O)c3)nn2)cccc1c4ccccc4; Cc1
    c(OCc2oc(SCc3cccc(CN[C@@H](CO)C(O)=O)c3)
    nn2)cccc1c4ccccc4; Cc1c(cccc1OCc2nnc(o2)
    SCc3cccc(c3)CN[C@@H](CO)C(=O)O)c4ccccc4    		 (2~{S})-2-[[3-[[5-[(2-methyl-3-phenyl-phenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methylamino]-3-oxidanyl-propanoic acid
    14098
    AUB    		 4 C24 H32 N2 O4 InChI=1S/C24H32N2O4/c27-2
    2(28)18-1-5-20(6-2-18)30-
    21-7-3-19(4-8-21)25-23(29
    )26-24-12-15-9-16(13-24)1
    1-17(10-15)14-24/h1-2,5-6
    ,15-17,19,21H,3-4,7-14H2,
    (H,27,28)(H2,25,26,29)/t1
    5-,16+,17-,19-,21-,24-;
    KNBWKJBQDAQARU-GNCKNZPZSA-N    		 c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)NC34CC5
    CC(C3)CC(C5)C4; OC(=O)c1ccc(O[CH]2CC[CH]
    (CC2)NC(=O)NC34CC5CC(CC(C5)C3)C4)cc1; O=
    C(O)c5ccc(OC4CCC(NC(=O)NC13CC2CC(C1)CC(C
    2)C3)CC4)cc5; OC(=O)c1ccc(O[C@@H]2CC[C@H
    ](CC2)NC(=O)NC34CC5CC(CC(C5)C3)C4)cc1    		 4-[(trans-4-{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]amino}cyclohexyl)oxy]benzoic acid
    14099
    AUC    		 1 C2 Au N2 InChI=1S/2CN.Au/c2*1-2;;
    DGOHFTDNMSZWDQ-UHFFFAOYSA-N    		 C(#N)[Au]C#N; N#C[Au]C#N GOLD (I) CYANIDE ION
    14100
    AUD
    CHEMBL176687
    DB16868
    ZINC000002009976    		 7 C4 H5 N O4 S InChI=1S/C4H5NO4S/c1-3-2-
    4(6)5-10(7,8)9-3/h2H,1H3,
    (H,5,6);
    YGCFIWIQZPHFLU-UHFFFAOYSA-N    		 CC1=CC(=O)NS(=O)(=O)O1; CC=1OS(=O)(=O)NC
    (=O)C=1; CC1=CC(=O)N[S](=O)(=O)O1    		 Acesulfame;
    6-methyl-2H-1,2lambda~6~,3-oxathiazine-2,2,4(3H)-trione
    14101
    AUE
    ZINC000526061669    		 1 C12 H10 Cl N7 InChI=1S/C12H10ClN7/c13-6
    -3-1-2-5(4-6)7-9(14)18-11
    -8(17-7)10(15)19-12(16)20
    -11/h1-4H,(H6,14,15,16,18
    ,19,20);
    ZWNKKZSRANLVEW-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)c2c(nc3c(n2)c(nc(n3)N)N)N;
    Nc1nc(N)c2nc(c(N)nc2n1)c3cccc(Cl)c3; n1
    c(N)nc2c(c1N)nc(c(n2)N)c3cccc(c3)Cl    		 6-(3-chlorophenyl)pteridine-2,4,7-triamine
    14102
    AUF    		 5 C6 H15 Au P InChI=1S/C6H15P.Au/c1-4-7
    (5-2)6-3;/h4-6H2,1-3H3;;
    NKNLIDCIHVTIMI-UHFFFAOYSA-N    		 [Au+].CC[P--](CC)CC; CC[P-](CC)(CC)[Au+] triethylphosphanuidylgold(1+);
    gold(I)-triethylphosphane
    14103
    AUG
    ZINC000584905520    		 1 C12 H10 Br N7 InChI=1S/C12H10BrN7/c13-6
    -3-1-2-5(4-6)7-9(14)18-11
    -8(17-7)10(15)19-12(16)20
    -11/h1-4H,(H6,14,15,16,18
    ,19,20);
    UWFFWZGQGRBIBG-UHFFFAOYSA-N    		 n1c(N)nc2c(c1N)nc(c(n2)N)c3cccc(c3)Br; N
    c1nc(N)c2nc(c(N)nc2n1)c3cccc(Br)c3; c1cc
    (cc(c1)Br)c2c(nc3c(n2)c(nc(n3)N)N)N    		 6-(3-bromophenyl)pteridine-2,4,7-triamine
    14104
    AUH    		 2 C25 H27 N3 O InChI=1S/C25H27N3O/c1-3-1
    9-8-4-5-9-20(19)21-13-12-
    18(16-24(21)29-2)17-26-15
    -14-25-27-22-10-6-7-11-23
    (22)28-25/h4-13,16,26H,3,
    14-15,17H2,1-2H3,(H,27,28
    );
    KSMDWYNAERSPNW-UHFFFAOYSA-N    		 CCc1ccccc1c2ccc(CNCCc3[nH]c4ccccc4n3)cc2
    OC; CCc1ccccc1c2ccc(cc2OC)CNCCc3[nH]c4cc
    ccc4n3    		 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methoxy-phenyl]methyl]ethanamine
    14105
    AUI
    ZINC000095921050    		 1 C25 H33 N O2 InChI=1S/C25H33NO2/c1-17(
    2)15-21(27)16-19(4)10-8-9
    -18(3)13-14-22-20(5)26-24
    -12-7-6-11-23(24)25(22)28
    /h6-7,10-13,15,21,27H,8-9
    ,14,16H2,1-5H3,(H,26,28)/
    b18-13+,19-10+/t21-/m0/s1;
    ODRSQPIWTIGZOH-ZDQFAWOQSA-N    		 CC(C)=C[C@H](O)CC(/C)=C/CCC(/C)=C/CC1=C(
    C)Nc2ccccc2C1=O; CC1=C(C(=O)c2ccccc2N1)C
    C=C(C)CCC=C(C)CC(C=C(C)C)O; CC1=C(C(=O)c
    2ccccc2N1)C/C=C(\C)/CC/C=C(\C)/C[C@H](C=
    C(C)C)O; CC(C)=C[CH](O)CC(C)=CCCC(C)=CCC
    1=C(C)Nc2ccccc2C1=O; O=C2c1c(cccc1)NC(=C
    2C\C=C(/C)CC\C=C(/C)CC(O)\C=C(/C)C)C    		 3-[(2E,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2-methylquinolin-4(1H)-one;
    Dehydroxy-aurachin RE
    14106
    AUJ    		 5 C14 H23 N4 O10 P2 S InChI=1S/C14H23N4O10P2S/c
    1-8-11(4-5-26-30(24,25)28
    -29(21,22)23)31-13(14(3,1
    9)27-20)18(8)7-10-6-16-9(
    2)17-12(10)15/h6,19-20H,4
    -5,7H2,1-3H3,(H,24,25)(H2
    ,15,16,17)(H2,21,22,23)/t
    14-/m0/s1;
    IMARWCCDLODQKU-AWEZNQCLSA-N    		 Cc1ncc(c(n1)N)C[N]2=C(SC(=C2C)CCOP(=O)(O
    )OP(=O)(O)O)[C@@](C)(O)OO; Cc1ncc(Cn2c(C
    )c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@](C)
    (O)OO)c(N)n1; Cc1ncc(Cn2c(C)c(CCO[P](O)(
    =O)O[P](O)(O)=O)sc2[C](C)(O)OO)c(N)n1; C
    c1ncc(c(n1)N)C[N]2=C(SC(=C2C)CCOP(=O)(O)
    OP(=O)(O)O)C(C)(O)OO    		 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[(1~{S})-1-(dioxidanyl)-1-oxidanyl-ethyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
    14107
    AUK
    CHEMBL572434    		 6 C25 H33 N O2 InChI=1S/C25H33NO2/c1-18(
    2)10-8-11-19(3)12-9-13-20
    (4)16-17-22-21(5)26(28)24
    -15-7-6-14-23(24)25(22)27
    /h6-7,10,12,14-16,28H,8-9
    ,11,13,17H2,1-5H3/b19-12+
    ,20-16+;
    FIHXCHBEHLCXEG-YEFHWUCQSA-N    		 O=C2c1c(cccc1)N(O)C(=C2C\C=C(/C)CC\C=C(/
    C)CC\C=C(/C)C)C; CC1=C(C(=O)c2ccccc2N1O)
    C\C=C(/C)\CC\C=C(/C)\CCC=C(C)C; CC(C)=CC
    CC(C)=CCCC(C)=CCC1=C(C)N(O)c2ccccc2C1=O;
    CC1=C(C(=O)c2ccccc2N1O)CC=C(C)CCC=C(C)C
    CC=C(C)C; CC(C)=CCCC(/C)=C/CCC(/C)=C/CC1
    =C(C)N(O)c2ccccc2C1=O    		 1-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]quinolin-4(1H)-one;
    Aurachin C
    14108
    AUL
    ZINC000584905522    		 1 C24 H42 N3 O16 P3 InChI=1S/C24H42N3O16P3/c2
    8-14-10-5-3-1-2-4-8-12-21
    (30)25-13-9-6-7-11-18-16-
    27(24(32)26-23(18)31)22-1
    5-19(29)20(41-22)17-40-45
    (36,37)43-46(38,39)42-44(
    33,34)35/h7,11,16,19-20,2
    2,28-29H,1-6,8-10,12-15,1
    7H2,(H,25,30)(H,36,37)(H,
    38,39)(H,26,31,32)(H2,33,
    34,35)/b11-7+/t19-,20+,22
    +/m0/s1;
    YHNZXWUFXLSXJT-GJAYGDSISA-N    		 O=C(CCCCCCCCCO)NCCC[C@H]=CC=1C(NC(N(C=1)
    C2OC(C(C2)O)COP(OP(O)(=O)OP(O)(O)=O)(O)=
    O)=O)=O; C1[C@@H]([C@H](O[C@H]1N2C=C(C(=
    O)NC2=O)/C=C/CCCNC(=O)CCCCCCCCCO)COP(=O)
    (O)OP(=O)(O)OP(=O)(O)O)O; OCCCCCCCCCC(=O
    )NCCCC=CC1=CN([CH]2C[CH](O)[CH](CO[P](O)
    (=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=
    O; OCCCCCCCCCC(=O)NCCC/C=C/C1=CN([C@H]2C
    [C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[
    P](O)(O)=O)O2)C(=O)NC1=O; C1C(C(OC1N2C=C
    (C(=O)NC2=O)C=CCCCNC(=O)CCCCCCCCCO)COP(=
    O)(O)OP(=O)(O)OP(=O)(O)O)O    		 2'-deoxy-5-{(1E)-5-[(10-hydroxydecanoyl)amino]pent-1-en-1-yl}uridine 5'-(tetrahydrogen triphosphate)
    14109
    AUN
    CHEMBL4227006    		 1 C22 H20 Br N5 O2 InChI=1S/C22H20BrN5O2/c1-
    14(30-18-9-5-16(6-10-18)2
    0-12-28(2)13-25-20)21(29)
    27-22-24-11-19(26-22)15-3
    -7-17(23)8-4-15/h3-14H,1-
    2H3,(H2,24,26,27,29)/t14-
    /m0/s1;
    NCECUTFKDWLGRR-AWEZNQCLSA-N    		 C[C@@H](C(=O)Nc1[nH]c(cn1)c2ccc(cc2)Br)O
    c3ccc(cc3)c4cn(cn4)C; C[CH](Oc1ccc(cc1)c
    2cn(C)cn2)C(=O)Nc3[nH]c(cn3)c4ccc(Br)cc4
    ; CC(C(=O)Nc1[nH]c(cn1)c2ccc(cc2)Br)Oc3c
    cc(cc3)c4cn(cn4)C; C[C@H](Oc1ccc(cc1)c2c
    n(C)cn2)C(=O)Nc3[nH]c(cn3)c4ccc(Br)cc4    		 (2~{S})-~{N}-[5-(4-bromophenyl)-1~{H}-imidazol-2-yl]-2-[4-(1-methylimidazol-4-yl)phenoxy]propanamide
    14110
    AUO
    ZINC000261362000    		 2 C38 H60 O18 InChI=1S/C38H60O18/c1-16-
    11-37-9-5-20-35(2,7-4-8-3
    6(20,3)34(49)50)21(37)6-1
    0-38(16,15-37)56-33-30(55
    -32-28(48)26(46)23(43)18(
    13-40)52-32)29(24(44)19(1
    4-41)53-33)54-31-27(47)25
    (45)22(42)17(12-39)51-31/
    h17-33,39-48H,1,4-15H2,2-
    3H3,(H,49,50)/t17-,18-,19
    -,20+,21+,22-,23-,24-,25+
    ,26+,27-,28-,29+,30-,31+,
    32+,33+,35-,36-,37-,38+/m
    1/s1;
    DRSKVOAJKLUMCL-MMUIXFKXSA-N    		 C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](CC
    [CH]23)(C4)O[CH]5O[CH](CO)[CH](O)[CH](O[
    CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH]5O
    [CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)C(O)=
    O; OCC1C(O)C(O)C(C(O1)OC2C(C(CO)OC(C2OC3
    OC(CO)C(C(C3O)O)O)OC76C(=C)/CC5(CCC4C(C(
    O)=O)(CCCC4(C5CC6)C)C)C7)O)O; CC12CCCC(C
    1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO
    )O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)
    CO)O)O)O)(C)C(=O)O; C[C@@]12CCC[C@@]([C@
    H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@
    H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C
    @H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)
    O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO
    )O)O)O)(C)C(=O)O; C[C@@]12CCC[C@](C)([C@
    H]1CC[C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C
    @@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[
    C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O
    [C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7
    O)C(O)=O    		 (8alpha,9beta,10alpha,13alpha)-13-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}kaur-16-en-18-oic acid
    14111
    AUP
    DB07393
    ZINC000035837003    		 1 C24 H21 N2 P InChI=1S/C24H21N2P/c1-2-1
    0-18(11-3-1)27-23(21-14-6
    -8-16-25-21)19-12-4-5-13-
    20(19)24(27)22-15-7-9-17-
    26-22/h1-3,6-11,14-17H,4-
    5,12-13H2;
    GSKNNHAAFLPYHG-UHFFFAOYSA-N    		 n1ccccc1c3c5c(c(c2ncccc2)p3c4ccccc4)CCCC
    5; c1ccc(cc1)p2c(c3c(c2c4ccccn4)CCCC3)c5
    ccccn5; C1CCc2c(C1)c([p](c3ccccc3)c2c4cc
    ccn4)c5ccccn5    		 2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHOSPHINDOL-1-YL)PYRIDINE
    14112
    AUQ
    ZINC000002848101    		 1 C16 H16 I N O3 InChI=1S/C16H16INO3/c1-11
    (21-15-9-7-14(20-2)8-10-1
    5)16(19)18-13-5-3-12(17)4
    -6-13/h3-11H,1-2H3,(H,18,
    19)/t11-/m0/s1;
    OTYVYTRAYJQPRW-NSHDSACASA-N    		 C[C@@H](C(=O)Nc1ccc(cc1)I)Oc2ccc(cc2)OC;
    COc1ccc(O[C@@H](C)C(=O)Nc2ccc(I)cc2)cc1
    ; COc1ccc(O[CH](C)C(=O)Nc2ccc(I)cc2)cc1;
    CC(C(=O)Nc1ccc(cc1)I)Oc2ccc(cc2)OC    		 (2~{S})-~{N}-(4-iodophenyl)-2-(4-methoxyphenoxy)propanamide
    14113
    AUR
    DB07394
    ZINC000028539463    		 2 C25 H32 O8 InChI=1S/C25H32O8/c1-7-20
    -24(4)23(30-16(3)26)25(5,
    33-20)22(28)18(32-24)13-1
    1-9-8-10-12-17-15(2)19(29
    -6)14-21(27)31-17/h8-14,1
    8,20,22-23,28H,7H2,1-6H3/
    b9-8+,12-10+,13-11+/t18-,
    20+,22-,23+,24-,25-/m0/s1;
    QXCOFYWOWZJFEA-YJMRODJJSA-N    		 CC[C@@H]1[C@]2([C@H]([C@@](O1)([C@H]([C@
    @H](O2)\C=C\C=C\C=C\C3=C(C(=CC(=O)O3)OC)
    C)O)C)OC(=O)C)C; CC[C@H]1O[C@@]2(C)[C@@H
    ](O)[C@@H](O[C@]1(C)[C@H]2OC(C)=O)\C=C\C
    =C\C=C\C3=C(C)C(=CC(=O)O3)OC; CCC1C2(C(C
    (O1)(C(C(O2)C=CC=CC=CC3=C(C(=CC(=O)O3)OC
    )C)O)C)OC(=O)C)C; CC[CH]1O[C]2(C)[CH](O)
    [CH](O[C]1(C)[CH]2OC(C)=O)C=CC=CC=CC3=C(
    C)C(=CC(=O)O3)OC; O=C1OC(=C(C(OC)=C1)C)\
    C=C\C=C\C=C\C3OC2(C(OC(=O)C)C(OC2CC)(C3O
    )C)C    		 AUROVERTIN B
    14114
    AUS    		 3 C14 H18 N2 O2 InChI=1S/C14H18N2O2/c17-1
    3(10-8-14(10)6-3-7-14)15-
    12-9-4-1-2-5-11(9)18-16-1
    2/h10H,1-8H2,(H,15,16,17)
    /t10-/m0/s1;
    LRTIDDCMWUKSQP-JTQLQIEISA-N    		 C1CCc2c(c(no2)NC(=O)C3CC34CCC4)C1; C1CCc
    2c(c(no2)NC(=O)[C@@H]3CC34CCC4)C1; O=C(N
    c1noc2CCCCc12)[CH]3CC34CCC4; O=C(Nc1noc2
    CCCCc12)[C@@H]3CC34CCC4    		 (2~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)spiro[2.3]hexane-2-carboxamide
    14115
    AUT    		 1 C15 H15 Cl2 N InChI=1S/C15H15Cl2N/c1-2-
    11-5-3-4-6-12(11)15-13(16
    )7-10(9-18)8-14(15)17/h3-
    8H,2,9,18H2,1H3;
    ADAAVRXXVZLMDK-UHFFFAOYSA-N    		 CCc1ccccc1c2c(Cl)cc(CN)cc2Cl; CCc1ccccc1
    c2c(cc(cc2Cl)CN)Cl    		 [3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methanamine
    14116
    AUU
    ZINC000008575885    		 1 C8 H13 N O2 InChI=1S/C8H13NO2/c9-8(7(
    10)11)4-5-1-2-6(8)3-5/h5-
    6H,1-4,9H2,(H,10,11)/t5-,
    6+,8+/m1/s1;
    MPUVBVXDFRDIPT-CHKWXVPMSA-N    		 N[C]1(C[CH]2CC[CH]1C2)C(O)=O; C1CC2C[C@H
    ]1[C@@](C2)(C(=O)O)N; C1CC2CC1CC2(C(=O)O
    )N; C(C1(C2CCC(C1)C2)N)(=O)O; N[C@]1(C[C
    @@H]2CC[C@H]1C2)C(O)=O    		 (1S,2S,4R)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid
    14117
    AUV
    CHEMBL4165953
    ZINC000016947593    		 4 C13 H10 O3 InChI=1S/C13H10O3/c14-12-
    7-2-1-6-11(12)9-4-3-5-10(
    8-9)13(15)16/h1-8,14H,(H,
    15,16);
    OCZVWZVTEQXRPI-UHFFFAOYSA-N    		 c1ccc(c(c1)c2cccc(c2)C(=O)O)O; OC(=O)c1c
    ccc(c1)c2ccccc2O    		 3-(2-hydroxyphenyl)benzoic acid
    14118
    AUW
    CHEMBL4439686    		 2 C24 H23 Cl2 N3 InChI=1S/C24H23Cl2N3/c1-2
    -17-7-3-4-8-18(17)24-19(2
    5)13-16(14-20(24)26)15-27
    -12-11-23-28-21-9-5-6-10-
    22(21)29-23/h3-10,13-14,2
    7H,2,11-12,15H2,1H3,(H,28
    ,29);
    NIYHCLSRFWAFPP-UHFFFAOYSA-N    		 CCc1ccccc1c2c(cc(cc2Cl)CNCCc3[nH]c4ccccc
    4n3)Cl; CCc1ccccc1c2c(Cl)cc(CNCCc3[nH]c4
    ccccc4n3)cc2Cl    		 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methyl]ethanamine
    14119
    AUX
    ZINC000263620840    		 0 C21 H29 N2 O3 InChI=1S/C21H28N2O3/c1-16
    (20(24)19(22-2)21(25)26)1
    0-5-3-4-8-14-23-15-9-12-1
    7-11-6-7-13-18(17)23/h3,5
    -7,9,11-13,15-16,19-20,22
    ,24H,4,8,10,14H2,1-2H3/p+
    1/b5-3+/t16-,19+,20-/m1/s
    1;
    OJLVMXCNIXABEP-ITMQFOJVSA-O    		 CN[C@@H]([C@H](O)[C@H](C)C\C=C\CCC[n+]1c
    ccc2ccccc12)C(O)=O; CN[CH]([CH](O)[CH](C
    )CC=CCCC[n+]1cccc2ccccc12)C(O)=O; CC(CC=
    CCCC[n+]1cccc2c1cccc2)C(C(C(=O)O)NC)O; C
    [C@H](C/C=C/CCC[n+]1cccc2c1cccc2)[C@H]([
    C@@H](C(=O)O)NC)O    		 4-METHYL-4-[8-QUINOLINIUM-4-ENE]-4,N-METHYL-THREONINE
    14120
    AUY
    CHEMBL3775834
    ZINC000263620337    		 1 C12 H12 N2 O2 S InChI=1S/C12H12N2O2S/c1-8
    -4-9(17-7-8)5-14-11-6-13-
    3-2-10(11)12(15)16/h2-4,6
    -7,14H,5H2,1H3,(H,15,16);
    CXLKBDJGFBROEI-UHFFFAOYSA-N    		 Cc1cc(sc1)CNc2cnccc2C(=O)O; Cc1csc(CNc2c
    nccc2C(O)=O)c1    		 3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid
    14121
    AUZ    		 0 C24 H24 Au2 N4 O2 InChI=1S/2C12H12N2.2Au.2O
    /c2*1-9-5-3-7-11(13-9)12-
    8-4-6-10(2)14-12;;;;/h2*3
    -8H,1-2H3;;;;/q;;2*+2;;;
    GICNHPJNXLRXOX-UHFFFAOYSA-N    		 Cc1cccc2c3cccc(C)[n+]3[Au]4(O[Au]5(O4)[n
    +]6c(C)cccc6c7cccc(C)[n+]57)[n+]12; Cc1c
    ccc-2[n+]1[Au]3([n+]4c2cccc4C)O[Au]5(O3)
    [n+]6c(cccc6-c7[n+]5c(ccc7)C)C    		 bis(m2-Oxo)-bis(2-methyl-2,2'-bipyridine)-di-gold(iii)
    14122
    AV0    		 128 C47 H88 O22 InChI=1S/C47H88O22/c1-3-5
    -7-9-11-13-15-17-19-47(20
    -18-16-14-12-10-8-6-4-2,2
    5-62-43-39(60)35(56)41(29
    (23-50)66-43)68-45-37(58)
    33(54)31(52)27(21-48)64-4
    5)26-63-44-40(61)36(57)42
    (30(24-51)67-44)69-46-38(
    59)34(55)32(53)28(22-49)6
    5-46/h27-46,48-61H,3-26H2
    ,1-2H3/t27-,28-,29-,30-,3
    1-,32-,33+,34+,35-,36-,37
    -,38-,39-,40-,41-,42-,43-
    ,44-,45-,46-/m1/s1;
    MADJBYLAYPCCOO-VWHTXWAPSA-N    		 CCCCCCCCCCC(CCCCCCCCCC)(CO[C@H]1[C@@H]([
    C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([
    C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)CO[C@H
    ]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H
    ]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)
    O)O; C2(C(C(O)C(OC1OC(CO)C(O)C(O)C1O)C(C
    O)O2)O)OCC(CCCCCCCCCC)(CCCCCCCCCC)COC4OC
    (CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O; CCCC
    CCCCCCC(CCCCCCCCCC)(CO[C@@H]1O[C@H](CO)[
    C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)
    [C@H]2O)[C@H](O)[C@H]1O)CO[C@@H]3O[C@H](
    CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H
    ](O)[C@H]4O)[C@H](O)[C@H]3O; CCCCCCCCCCC
    (CCCCCCCCCC)(CO[CH]1O[CH](CO)[CH](O[CH]2
    O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH
    ]1O)CO[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)
    [CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O; CCCC
    CCCCCCC(CCCCCCCCCC)(COC1C(C(C(C(O1)CO)OC
    2C(C(C(C(O2)CO)O)O)O)O)O)COC3C(C(C(C(O3)
    CO)OC4C(C(C(C(O4)CO)O)O)O)O)O    		 Lauryl Maltose Neopentyl Glycol;
    2,2-didecylpropane-1,3-bis-b-D-maltopyranoside;
    2-decyl-2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}dodecyl4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
    14123
    AV1    		 15 C15 H22 Br N5 O13 P2 InChI=1S/C15H22BrN5O13P2/
    c16-15-20-8-12(17)18-4-19
    -13(8)21(15)14-11(25)10(2
    4)7(33-14)3-32-36(28,29)3
    4-35(26,27)31-2-6-9(23)5(
    22)1-30-6/h4-7,9-11,14,22
    -25H,1-3H2,(H,26,27)(H,28
    ,29)(H2,17,18,19)/p-2/t5-
    ,6+,7+,9-,10+,11+,14+/m0/
    s1;
    DTBPYRLOWSYQCZ-ZVIMGNLFSA-L    		 Nc1ncnc2n([CH]3O[CH](CO[P](O)(=O)O[P](O)
    (=O)OC[CH]4OC[CH](O)[CH]4O)[CH](O)[CH]3O
    )c(Br)nc12; O=P(O)(OCC1OCC(O)C1O)OP(=O)(
    O)OCC4OC(n3c(Br)nc2c(ncnc23)N)C(O)C4O; c
    1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)COP(=O)(
    O)OP(=O)(O)OCC4C(C(CO4)O)O)O)O)N; c1nc(c
    2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H
    ](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([
    C@H](CO4)O)O)O)O)N; Nc1ncnc2n([C@@H]3O[C
    @H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4OC[C@
    H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c(Br)nc12    		 [(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate;
    8-BROMOADENOSINE-5'-O-DIPHOSPHORIBOSE
    14124
    AV2    		 2 C10 H14 N5 O12 P2 V InChI=1S/C10H13N5O10P2.H2
    O.O.V/c11-8-5-9(13-2-12-8
    )15(3-14-5)10-7(17)6(16)4
    (24-10)1-23-27(21,22)25-2
    6(18,19)20;;;/h2-4,6-7,10
    H,1H2,(H,21,22)(H2,11,12,
    13)(H2,18,19,20);1H2;;/q-
    2;;;+3/p-1/t4-,6-,7-,10-;
    ;;/m1.../s1;
    PCCLXHWRDHBBRF-MSQVLRTGSA-M    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@
    H](O3)CO[P@](=O)(O)OP(=O)(O)O)O[V](=O)(O
    4)O)N; c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(
    =O)(O)OP(=O)(O)O)O[V](=O)(O4)O)N; Nc1ncn
    c2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P]
    (O)(O)=O)[C@H]4O[V](O)(=O)O[C@@H]34; O=[
    V]1(OC2C(OC(C2O1)COP(=O)(O)OP(=O)(O)O)n3
    c4ncnc(N)c4nc3)O; Nc1ncnc2n(cnc12)[CH]3O
    [CH](CO[P](O)(=O)O[P](O)(O)=O)[CH]4O[V](
    O)(=O)O[CH]34    		 ADENOSINE-5'-DIPHOSPHATE-2',3'-VANADATE
    14125
    AV3    		 14 C25 H27 F N4 O3 InChI=1S/C25H27FN4O3/c1-1
    6-12-17-19(29-16)6-7-21(2
    4(17)26)33-25-18-13-22(31
    -2)23(14-20(18)27-15-28-2
    5)32-11-5-10-30-8-3-4-9-3
    0/h6-7,13-15H,3-5,8-12H2,
    1-2H3;
    ZOVVOYNGCNKFNN-UHFFFAOYSA-N    		 CC1=Nc2ccc(c(c2C1)F)Oc3c4cc(c(cc4ncn3)OC
    CCN5CCCC5)OC; COc1cc2c(Oc3ccc4N=C(C)Cc4c
    3F)ncnc2cc1OCCCN5CCCC5; c12CC(C)=Nc1ccc(
    c2F)Oc4c3cc(OC)c(cc3ncn4)OCCCN5CCCC5    		 4-[(4-fluoro-2-methyl-3H-indol-5-yl)oxy]-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline;
    Cediranib
    14126
    AV4
    CHEMBL4173706
    ZINC000031996916    		 4 C15 H15 N O2 InChI=1S/C15H15NO2/c1-16(
    2)14-8-4-6-12(10-14)11-5-
    3-7-13(9-11)15(17)18/h3-1
    0H,1-2H3,(H,17,18);
    IGKUVSHRCBIVKZ-UHFFFAOYSA-N    		 CN(C)c1cccc(c1)c2cccc(c2)C(=O)O; CN(C)c1
    cccc(c1)c2cccc(c2)C(O)=O    		 3-[3-(dimethylamino)phenyl]benzoic acid
    14127
    AV5
    CHEMBL4160873    		 1 C20 H14 Cl N3 O3 InChI=1S/C20H14ClN3O3/c1-
    11-22-19-17(20(27)24(11)1
    0-16(25)26)14-4-2-3-5-15(
    14)23-18(19)12-6-8-13(21)
    9-7-12/h2-9H,10H2,1H3,(H,
    25,26);
    KIMGMXAXVXCCJI-UHFFFAOYSA-N    		 CC1=Nc2c(c3ccccc3nc2c4ccc(cc4)Cl)C(=O)N1
    CC(=O)O; CC1=Nc2c(nc3ccccc3c2C(=O)N1CC(O
    )=O)c4ccc(Cl)cc4    		 2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid
    14128
    AV6
    CHEMBL1822156
    ZINC000000232252    		 1 C17 H14 N2 O2 InChI=1S/C17H14N2O2/c20-1
    4-8-7-11(9-15(14)21)17-18
    -12-5-1-3-10-4-2-6-13(19-
    17)16(10)12/h1-9,17-21H;
    RBGFUFBYYJRGBW-UHFFFAOYSA-N    		 c1cc2cccc3c2c(c1)NC(N3)c4ccc(c(c4)O)O; N
    =3c2cccc1cccc(c12)NC=3c4ccc(O)c(O)c4; Oc
    1ccc(cc1O)C2Nc3cccc4cccc(N2)c34    		 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol;
    4-{2,4-DIAZATRICYCLO[7.3.1.0]TRIDECA- 1(12),5,7,9(13),10-PENTAEN-3-YL}BENZENE-1,2-DIOL
    14129
    AV7
    CHEMBL4170628
    ZINC000016947112    		 3 C15 H13 N O3 InChI=1S/C15H13NO3/c1-10(
    17)16-14-7-3-5-12(9-14)11
    -4-2-6-13(8-11)15(18)19/h
    2-9H,1H3,(H,16,17)(H,18,1
    9);
    PKQLIAIJVCDASV-UHFFFAOYSA-N    		 CC(=O)Nc1cccc(c1)c2cccc(c2)C(O)=O; CC(=O
    )Nc1cccc(c1)c2cccc(c2)C(=O)O    		 3-(3-acetamidophenyl)benzoic acid
    14130
    AV8    		 2 C21 H20 N2 O7 InChI=1S/C21H20N2O7/c1-6-
    3-4-8-7(2)9-5-10-14(22)17
    (26)13(20(23)29)19(28)21(
    10,30)18(27)12(9)16(25)11
    (8)15(6)24/h3-4,10,14,24-
    26,30H,5,22H2,1-2H3,(H2,2
    3,29)/t10-,14+,21-/m1/s1;
    RKOLRLPHCAUUDK-JTWCOAEXSA-N    		 Cc1ccc2c(C)c3C[CH]4[CH](N)C(=C(C(N)=O)C(
    =O)[C]4(O)C(=O)c3c(O)c2c1O)O; Cc1ccc2c(c
    3c(c(c2c1O)O)C(=O)C4(C(C3)C(C(=C(C4=O)C(
    =O)N)O)N)O)C; Cc1ccc2c(c3c(c(c2c1O)O)C(=
    O)[C@@]4([C@H](C3)[C@@H](C(=C(C4=O)C(=O)
    N)O)N)O)C; Cc1ccc2c(C)c3C[C@@H]4[C@H](N)
    C(=C(C(N)=O)C(=O)[C@]4(O)C(=O)c3c(O)c2c1
    O)O    		 2-carboxamido-2-deacetyl-chelocardin;
    (4S,4aR,12aR)-4-azanyl-6,9-dimethyl-3,10,11,12a-tetrakis(oxidanyl)-1,12-bis(oxidanylidene)-4a,5-dihydro-4H-tetracene-2-carboxamide;
    amido-chelocardin
    14131
    AV9
    CHEMBL1289494
    DB11800
    ZINC000001489430    		 5 C22 H19 Cl N4 O5 InChI=1S/C22H19ClN4O5/c1-
    12-8-21(27-32-12)26-22(28
    )25-16-5-4-13(9-15(16)23)
    31-18-6-7-24-17-11-20(30-
    3)19(29-2)10-14(17)18/h4-
    11H,1-3H3,(H2,25,26,27,28
    );
    SPMVMDHWKHCIDT-UHFFFAOYSA-N    		 COc1cc2nccc(Oc3ccc(NC(=O)N=C4NOC(=C4)C)c
    (Cl)c3)c2cc1OC; O=C(\N=C1/C=C(ON1)C)Nc4c
    cc(Oc2c3cc(OC)c(OC)cc3ncc2)cc4Cl; CC1=CC
    (=NC(=O)Nc2ccc(cc2Cl)Oc3ccnc4c3cc(c(c4)O
    C)OC)NO1; CC1=C/C(=N\C(=O)Nc2ccc(cc2Cl)O
    c3ccnc4c3cc(c(c4)OC)OC)/NO1    		 TIVOZANIB;
    1-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-3-[(3E)-5-methylisoxazol-3(2H)-ylidene]urea
    14132
    AVA
    CHEMBL4172180
    ZINC000002563821    		 4 C12 H9 N O2 InChI=1S/C12H9NO2/c14-12(
    15)10-5-3-4-9(8-10)11-6-1
    -2-7-13-11/h1-8H,(H,14,15
    );
    IRXFQXMHMRTLIR-UHFFFAOYSA-N    		 c1ccnc(c1)c2cccc(c2)C(=O)O; OC(=O)c1cccc
    (c1)c2ccccn2    		 3-pyridin-2-ylbenzoic acid
    14133
    AVB
    ZINC000034939007    		 1 C11 H14 Br N3 O InChI=1S/C11H14BrN3O/c12-
    9-3-4-10(14-7-9)15-11(16)
    8-2-1-5-13-6-8/h3-4,7-8,1
    3H,1-2,5-6H2,(H,14,15,16)
    /t8-/m1/s1;
    LURZDHQDKHLCGG-MRVPVSSYSA-N    		 Brc1ccc(NC(=O)[C@@H]2CCCNC2)nc1; c1cc(nc
    c1Br)NC(=O)[C@@H]2CCCNC2; c1cc(ncc1Br)NC
    (=O)C2CCCNC2; Brc1ccc(NC(=O)[CH]2CCCNC2)
    nc1    		 (3~{R})-~{N}-(5-bromanylpyridin-2-yl)piperidine-3-carboxamide
    14134
    AVC    		 0 C10 H13 N5 O9 P V InChI=1S/C10H12N5O7P.H2O.
    O.V/c11-8-5-9(13-2-12-8)1
    5(3-14-5)10-7(17)6(16)4(2
    2-10)1-21-23(18,19)20;;;/
    h2-4,6-7,10H,1H2,(H2,11,1
    2,13)(H2,18,19,20);1H2;;/
    q-2;;;+3/p-1/t4-,6-,7-,10
    -;;;/m1.../s1;
    RQINHAKDRDTLML-MSQVLRTGSA-M    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O
    )[CH]4O[V](O)(=O)O[CH]34; O=[V]1(OC2C(OC
    (C2O1)COP(=O)(O)O)n3c4ncnc(N)c4nc3)O; c1
    nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)O)O
    [V](=O)(O4)O)N; c1nc(c2c(n1)n(cn2)[C@H]3
    [C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)O[V@@]
    (=O)(O4)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@
    H](CO[P](O)(O)=O)[C@H]4O[V](O)(=O)O[C@@H
    ]34    		 ADENOSINE-5'-MONOPHOSPHATE-2',3'-VANADATE
    14135
    AVD
    CHEMBL1231097
    ZINC000058638794    		 4 C23 H12 Cl2 F2 N2 O5 InChI=1S/C23H12Cl2F2N2O5/
    c24-14-8-19-12(7-17(14)28
    -20-15(25)5-10(26)6-16(20
    )27)21(30)13(23(33)34)9-2
    9(19)18-4-2-1-3-11(18)22(
    31)32/h1-9,28H,(H,31,32)(
    H,33,34);
    OEMJXSVJXPIFMA-UHFFFAOYSA-N    		 Fc1cc(F)cc(Cl)c1Nc4c(Cl)cc2c(C(=O)C(=CN2
    c3ccccc3C(=O)O)C(=O)O)c4; c1ccc(c(c1)C(=
    O)O)N2C=C(C(=O)c3c2cc(c(c3)Nc4c(cc(cc4Cl
    )F)F)Cl)C(=O)O; OC(=O)C1=CN(c2ccccc2C(O)
    =O)c3cc(Cl)c(Nc4c(F)cc(F)cc4Cl)cc3C1=O    		 1-(2-carboxyphenyl)-7-chloro-6-[(2-chloro-4,6-difluorophenyl)amino]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
    14136
    AVE
    DB07395
    ZINC000003818707    		 4 C16 H8 Cl F5 N2 O5 InChI=1S/C16H8ClF5N2O5/c1
    7-8-5-10(19)9(18)4-7(8)13
    (25)24-15(28)23-11-2-1-6(
    14(26)27)3-12(11)29-16(20
    ,21)22/h1-5H,(H,26,27)(H2
    ,23,24,25,28);
    NWQGDIBCFLDHDO-UHFFFAOYSA-N    		 O=C(c1cc(F)c(F)cc1Cl)NC(=O)Nc2ccc(C(=O)O
    )cc2OC(F)(F)F; c1cc(c(cc1C(=O)O)OC(F)(F)
    F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F; OC(=O)c1
    ccc(NC(=O)NC(=O)c2cc(F)c(F)cc2Cl)c(OC(F)
    (F)F)c1    		 4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoromethoxybenzoic acid;
    4-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-3-(trifluoromethoxy)benzoic acid
    14137
    AVF
    CHEMBL1231099
    DB07396
    ZINC000053683030    		 4 C20 H17 Cl F3 N3 O4 InChI=1S/C20H17ClF3N3O4/c
    21-13-9-15(24)14(23)8-12(
    13)18(28)26-20(31)25-16-7
    -11(22)1-2-17(16)27-5-3-1
    0(4-6-27)19(29)30/h1-2,7-
    10H,3-6H2,(H,29,30)(H2,25
    ,26,28,31);
    KAJJGOCSAXKXBD-UHFFFAOYSA-N    		 Fc1cc(c(Cl)cc1F)C(=O)NC(=O)Nc2cc(F)ccc2N
    3CCC(C(=O)O)CC3; OC(=O)C1CCN(CC1)c2ccc(F
    )cc2NC(=O)NC(=O)c3cc(F)c(F)cc3Cl; c1cc(c
    (cc1F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F)N3CCC
    (CC3)C(=O)O    		 1-{2-[3-(2-Chloro-4,5-difluoro-benzoyl)-ureido]-4-fluoro-phenyl}-piperidine-4-carboxylic acid;
    1-[2-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid
    14138
    AVG
    DB02971
    ZINC000003581194    		 1 C6 H14 N2 O3 InChI=1S/C6H14N2O3/c7-2-4
    -11-3-1-5(8)6(9)10/h5H,1-
    4,7-8H2,(H,9,10)/t5-/m0/s
    1;
    FDDYPVBIHWFLOI-YFKPBYRVSA-N    		 C(COCCN)[C@@H](C(=O)O)N; NCCOCC[CH](N)C(
    O)=O; NCCOCC[C@H](N)C(O)=O; C(COCCN)C(C(
    =O)O)N; O=C(O)C(N)CCOCCN    		 2-AMINO-4-(2-AMINO-ETHOXY)-BUTYRIC ACID
    14139
    AVH    		 1 C8 H14 O2 InChI=1S/C8H14O2/c1-2-6-3
    -4-7(9)8(10)5-6/h2,6-10H,
    1,3-5H2/t6-,7?,8-/m1/s1;
    BSJHRRSHDADBTA-OECOWPMFSA-N    		 C=C[C@@H]1CCC([C@@H](C1)O)O; C1(CCC(\C=C
    )CC1O)O; C=CC1CCC(C(C1)O)O; O[CH]1CC[CH]
    (C[CH]1O)C=C; O[C@@H]1CC[C@H](C[C@H]1O)C
    =C    		 (1R,2R,4R)-4-ethenylcyclohexane-1,2-diol
    14140
    AVI
    ZINC000005887755    		 7 C8 H13 N3 O2 InChI=1S/C8H13N3O2/c1-11(
    2)7(8(12)13)3-6-4-9-5-10-
    6/h4-5,7H,3H2,1-2H3,(H,9,
    10)(H,12,13)/t7-/m0/s1;
    IMOBSLOLPCWZKQ-ZETCQYMHSA-N    		 CN(C)[CH](Cc1c[nH]cn1)C(O)=O; CN(C)[C@@H
    ](Cc1c[nH]cn1)C(=O)O; O=C(O)C(N(C)C)Cc1n
    cnc1; CN(C)C(Cc1c[nH]cn1)C(=O)O; CN(C)[C
    @@H](Cc1c[nH]cn1)C(O)=O    		 N,N-dimethyl-L-histidine
    14141
    AVJ    		 26 C9 H16 N3 O2 InChI=1S/C9H15N3O2/c1-12(
    2,3)8(9(13)14)4-7-5-10-6-
    11-7/h5-6,8H,4H2,1-3H3,(H
    -,10,11,13,14)/p+1/t8-/m0
    /s1;
    GPPYTCRVKHULJH-QMMMGPOBSA-O    		 C[N+](C)(C)[CH](Cc1[nH]cnc1)C(O)=O; O=C(
    O)C(Cc1cncn1)[N+](C)(C)C; C[N+](C)(C)[C@
    @H](Cc1[nH]cnc1)C(O)=O; C[N+](C)(C)C(Cc1
    cnc[nH]1)C(=O)O; C[N+](C)(C)[C@@H](Cc1cn
    c[nH]1)C(=O)O    		 N,N,N-trimethyl-histidine;
    Hercynine
    14142
    AVK    		 1 C18 H18 Cl N3 InChI=1S/C18H18ClN3/c19-1
    7-12-14(13-20-9-8-18-21-1
    0-11-22-18)6-7-16(17)15-4
    -2-1-3-5-15/h1-7,10-12,20
    H,8-9,13H2,(H,21,22);
    HVVNUZVTSIFMPM-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cc2Cl)CNCCc3[nH]ccn3; Cl
    c1cc(CNCCc2[nH]ccn2)ccc1c3ccccc3    		 ~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-(1~{H}-imidazol-2-yl)ethanamine
    14143
    AVL
    CHEMBL19449
    DB05266
    ZINC000000004234    		 1 C14 H18 N2 O InChI=1S/C14H18N2O/c1-9(2
    )13-12(14(17)10(3)4)11-7-
    5-6-8-16(11)15-13/h5-10H,
    1-4H3;
    ZJVFLBOZORBYFE-UHFFFAOYSA-N    		 CC(C)C(=O)c1c2ccccn2nc1C(C)C; O=C(c1c2cc
    ccn2nc1C(C)C)C(C)C; CC(C)c1c(c2ccccn2n1)
    C(=O)C(C)C    		 2-methyl-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one
    14144
    AVM    		 4 C24 H18 N2 O3 InChI=1S/C24H18N2O3/c1-15
    (27)26-22-6-2-4-17(13-22)
    19-10-20(12-21(11-19)24(2
    8)29)18-8-7-16-5-3-9-25-2
    3(16)14-18/h2-14H,1H3,(H,
    26,27)(H,28,29);
    HFHBEVQSZIRVAZ-UHFFFAOYSA-N    		 CC(=O)Nc1cccc(c1)c2cc(cc(c2)c3ccc4cccnc4
    c3)C(O)=O; CC(=O)Nc1cccc(c1)c2cc(cc(c2)C
    (=O)O)c3ccc4cccnc4c3    		 3-(3-acetamidophenyl)-5-quinolin-7-yl-benzoic acid
    14145
    AVN
    CHEMBL1231101
    ZINC000003871381    		 6 C5 H7 Cl N2 O3 InChI=1S/C5H7ClN2O3/c6-3-
    1-2(11-8-3)4(7)5(9)10/h2,
    4H,1,7H2,(H,9,10)/t2-,4-/
    m0/s1;
    QAWIHIJWNYOLBE-OKKQSCSOSA-N    		 C1C(ON=C1Cl)C(C(=O)O)N; N[C@@H]([C@@H]1C
    C(=NO1)Cl)C(O)=O; C1[C@H](ON=C1Cl)[C@@H]
    (C(=O)O)N; N[CH]([CH]1CC(=NO1)Cl)C(O)=O;
    ClC1=NOC(C(C(=O)O)N)C1    		 (2S)-AMINO[(5S)-3-CHLORO-4,5-DIHYDROISOXAZOL-5-YL]ACETIC ACID;
    ACIVICIN
    14146
    AVO    		 2 C10 H17 N3 O2 InChI=1S/C10H15N3O2/c14-1
    0(15)9(13-3-1-2-4-13)5-8-
    6-11-7-12-8/h6-7,9H,1-5H2
    ,(H,11,12)(H,14,15)/p+2/t
    9-/m0/s1;
    CXSFDCSBVZQXDD-VIFPVBQESA-P    		 c1c([nH]c[nH+]1)C[C@@H](C(=O)O)[NH+]2CCC
    C2; c1c([nH]c[nH+]1)CC(C(=O)O)[NH+]2CCCC
    2; OC(=O)[C@H](Cc1[nH]c[nH+]c1)[NH+]2CCC
    C2; OC(=O)[CH](Cc1[nH]c[nH+]c1)[NH+]2CCC
    C2    		 Pyrrolidinohistidine
    14147
    AVP
    CHEMBL1673
    ZINC000013649795    		 1 C8 H14 N5 O12 P3 InChI=1S/C8H14N5O12P3/c9-
    8-11-6-5(7(14)12-8)10-3-1
    3(6)4-22-1-2-23-27(18,19)
    25-28(20,21)24-26(15,16)1
    7/h3H,1-2,4H2,(H,18,19)(H
    ,20,21)(H2,15,16,17)(H3,9
    ,11,12,14);
    AYWLSIKEOSXJLA-UHFFFAOYSA-N    		 c1nc2c(n1COCCO[P@@](=O)(O)O[P@](=O)(O)OP
    (=O)(O)O)N=C(NC2=O)N; NC1=Nc2n(COCCO[P@]
    (O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)cnc2C(=
    O)N1; c1nc2c(n1COCCOP(=O)(O)OP(=O)(O)OP(
    =O)(O)O)N=C(NC2=O)N; NC1=Nc2n(COCCO[P](O
    )(=O)O[P](O)(=O)O[P](O)(O)=O)cnc2C(=O)N1    		 ACYCLOVIR TRIPHOSPHATE
    14148
    AVQ
    CHEMBL2177858
    ZINC000095578227    		 1 C13 H10 Cl2 N4 O S InChI=1S/C13H10Cl2N4OS/c1
    -7-4-11(20)19-12(16-7)17-
    13(18-19)21-6-8-5-9(14)2-
    3-10(8)15/h2-5,20H,6H2,1H
    3;
    VQASKKWJQGYGRL-UHFFFAOYSA-N    		 Cc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1; Cc1
    cc(n2c(n1)nc(n2)SCc3cc(ccc3Cl)Cl)O; Clc1
    cc(c(Cl)cc1)CSc2nc3nc(cc(O)n3n2)C    		 2-[(2,5-DICHLOROBENZYL)SULFANYL]-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-OL
    14149
    AVR
    ZINC000058632529    		 3 C13 H17 N3 O InChI=1S/C13H17N3O/c1-8(2
    )12-11(13(17)9(3)14)10-6-
    4-5-7-16(10)15-12/h4-9H,1
    4H2,1-3H3/t9-/m1/s1;
    JLKPIOQFGACSJO-SECBINFHSA-N    		 CC(C)c1c(c2ccccn2n1)C(=O)C(C)N; C[C@H](C
    (=O)c1c2ccccn2nc1C(C)C)N; CC(C)c1nn2cccc
    c2c1C(=O)[C@@H](C)N; O=C(c1c2ccccn2nc1C(
    C)C)C(N)C; CC(C)c1nn2ccccc2c1C(=O)[CH](C
    )N    		 (2R)-2-amino-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one;
    (R)-2-amino-1-(2-isopropylpyrazolo[1,5-a]pyridin-3-yl)propan-1-one
    14150
    AVT
    CHEMBL4168032    		 1 C21 H16 F N3 O4 InChI=1S/C21H16FN3O4/c1-1
    1-23-20-18(21(28)25(11)10
    -17(26)27)15-9-13(22)5-8-
    16(15)24-19(20)12-3-6-14(
    29-2)7-4-12/h3-9H,10H2,1-
    2H3,(H,26,27);
    DFNWHBVRWCMUBN-UHFFFAOYSA-N    		 COc1ccc(cc1)c2nc3ccc(F)cc3c4C(=O)N(CC(O)
    =O)C(=Nc24)C; CC1=Nc2c(c3cc(ccc3nc2c4ccc
    (cc4)OC)F)C(=O)N1CC(=O)O    		 2-[9-fluoranyl-5-(4-methoxyphenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid
    14151
    AVU
    ZINC000037868312    		 35 C15 H22 F N5 O12 P2 InChI=1S/C15H22FN5O12P2/c
    16-6-1-29-7(10(6)22)2-30-
    34(25,26)33-35(27,28)31-3
    -8-11(23)12(24)15(32-8)21
    -5-20-9-13(17)18-4-19-14(
    9)21/h4-8,10-12,15,22-24H
    ,1-3H2,(H,25,26)(H,27,28)
    (H2,17,18,19)/t6-,7-,8-,1
    0+,11-,12-,15-/m1/s1;
    GOCJJDZHXMDJEZ-WFCIOUKESA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)OC[CH]4OC[CH](F)[CH]4O)[CH](O)
    [CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO
    [P](O)(=O)O[P](O)(=O)OC[C@H]4OC[C@@H](F)
    [C@@H]4O)[C@@H](O)[C@H]3O; c1nc(c2c(n1)n
    (cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@]
    (=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@@H]
    (CO4)F)O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(
    C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(CO4)F)O)
    O)O)N; FC1C(O)C(OC1)COP(=O)(O)OP(=O)(O)O
    CC4OC(n3cnc2c(ncnc23)N)C(O)C4O    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate;
    arabinosyl-2-fluoro-deoxy-adenosine diphosphate ribose, ara-2'F-ADPR
    14152
    AVV
    ZINC000058632744    		 1 C15 H22 F N5 O13 P2 InChI=1S/C15H22FN5O13P2/c
    16-15-19-12(17)8-13(20-15
    )21(4-18-8)14-11(25)10(24
    )7(33-14)3-32-36(28,29)34
    -35(26,27)31-2-6-9(23)5(2
    2)1-30-6/h4-7,9-11,14,22-
    25H,1-3H2,(H,26,27)(H,28,
    29)(H2,17,19,20)/t5-,6+,7
    +,9-,10+,11+,14+/m0/s1;
    INVLSELIWGCOEO-ZVIMGNLFSA-N    		 c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(O)OP(=
    O)(O)OCC4C(C(CO4)O)O)O)O)F)N; Nc1nc(F)nc
    2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](
    O)(=O)OC[C@H]4OC[C@H](O)[C@@H]4O)[C@@H](
    O)[C@H]3O; c1nc2c(nc(nc2n1[C@H]3[C@@H]([
    C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)
    OC[C@@H]4[C@H]([C@H](CO4)O)O)O)O)F)N; O=
    P(OCC1OCC(O)C1O)(O)OP(=O)(O)OCC4OC(n3cnc
    2c(nc(F)nc23)N)C(O)C4O; Nc1nc(F)nc2n(cnc
    12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[
    CH]4OC[CH](O)[CH]4O)[CH](O)[CH]3O    		 [(2R,3S,4R,5R)-5-(6-amino-2-fluoro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate;
    2-fluoro-adenosine diphosphate ribose, 2F-ADPRI
    14153
    AVW
    ZINC000037868422    		 5 C15 H22 F N5 O12 P2 InChI=1S/C15H22FN5O12P2/c
    16-6-1-29-7(10(6)22)2-30-
    34(25,26)33-35(27,28)31-3
    -8-11(23)12(24)15(32-8)21
    -5-20-9-13(17)18-4-19-14(
    9)21/h4-8,10-12,15,22-24H
    ,1-3H2,(H,25,26)(H,27,28)
    (H2,17,18,19)/t6-,7+,8+,1
    0-,11+,12+,15+/m0/s1;
    GOCJJDZHXMDJEZ-AOOZFPJJSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)OC[CH]4OC[CH](F)[CH]4O)[CH](O)
    [CH]3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(
    O)OC[C@@H]4[C@H]([C@H](CO4)F)O)O)O)N; c1
    nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(
    =O)(O)OCC4C(C(CO4)F)O)O)O)N; FC1C(O)C(OC
    1)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc
    23)N)C(O)C4O; Nc1ncnc2n(cnc12)[C@@H]3O[C
    @H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4OC[C@
    H](F)[C@@H]4O)[C@@H](O)[C@H]3O    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4S)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate;
    ribosyl-2-fluoro-deoxy-adenosine diphosphate ribose;
    ribo-2'F-ADPR
    14154
    AVX
    CHEMBL1614842
    ZINC000064746566    		 4 C11 H10 Br N3 O2 InChI=1S/C11H10BrN3O2/c1-
    15-10(13)4-8(14-15)6-2-7(
    12)11-9(3-6)16-5-17-11/h2
    -4H,5,13H2,1H3;
    CYGCZVZRSOGLAB-UHFFFAOYSA-N    		 Cn1nc(cc1N)c2cc(Br)c3OCOc3c2; Cn1c(cc(n1
    )c2cc3c(c(c2)Br)OCO3)N; Brc1cc(cc2OCOc12
    )c3nn(c(N)c3)C    		 3-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine
    14155
    AVY    		 1 C31 H48 N4 O10 S InChI=1S/C31H48N4O10S/c1-
    20(2)17-23(26(37)33-24(27
    (38)46(41,42)43)18-22-11-
    14-32-25(22)36)34-28(39)4
    4-31(19-21-9-7-6-8-10-21)
    12-15-35(16-13-31)29(40)4
    5-30(3,4)5/h6-10,20,22-24
    ,27,38H,11-19H2,1-5H3,(H,
    32,36)(H,33,37)(H,34,39)(
    H,41,42,43)/t22-,23-,24-,
    27+/m0/s1;
    PJEUBFINPIVQHS-IPVQETTRSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OC2(CCN(CC2)C(=O)OC(C)(C)C)Cc3cc
    ccc3; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1
    CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OC2(CCN
    (CC2)C(=O)OC(C)(C)C)Cc3ccccc3; C(CC1CCNC
    1=O)(C(S(O)(=O)=O)O)NC(C(CC(C)C)NC(=O)OC
    3(Cc2ccccc2)CCN(CC3)C(=O)OC(C)(C)C)=O; C
    C(C)C[CH](NC(=O)OC1(CCN(CC1)C(=O)OC(C)(C
    )C)Cc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)[C
    H](O)[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OC1
    (CCN(CC1)C(=O)OC(C)(C)C)Cc2ccccc2)C(=O)N
    [C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O
    )=O    		 (1R,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid;
    bound form
    14156
    AVZ    		 2 C18 H19 Cl N3 InChI=1S/C18H18ClN3/c19-1
    8-10-14(11-20-9-8-16-12-2
    1-13-22-16)6-7-17(18)15-4
    -2-1-3-5-15/h1-7,10,12-13
    ,20H,8-9,11H2,(H,21,22)/p
    +1;
    ZDZNMCURGFHPDK-UHFFFAOYSA-O    		 c1ccc(cc1)c2ccc(cc2Cl)C[NH2+]CCc3c[nH]cn
    3; Clc1cc(C[NH2+]CCc2c[nH]cn2)ccc1c3cccc
    c3    		 (3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-imidazol-4-yl)ethyl]azanium
    14157
    AW0
    ZINC000095921135    		 1 C24 H34 N8 O4 InChI=1S/C24H34N8O4/c1-14
    (2)31(10-4-9-26-24(35)30-
    16-7-5-15(3)6-8-16)11-17-
    19(33)20(34)23(36-17)32-1
    3-29-18-21(25)27-12-28-22
    (18)32/h5-8,12-14,17,19-2
    0,23,33-34H,4,9-11H2,1-3H
    3,(H2,25,27,28)(H2,26,30,
    35)/t17-,19-,20-,23-/m1/s
    1;
    KQTSVJQPAVOUSL-ZDXOVATRSA-N    		 CC(C)N(CCCNC(=O)Nc1ccc(C)cc1)C[C@H]2O[C@
    H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34; Cc
    1ccc(cc1)NC(=O)NCCC[N@](C[C@@H]2[C@H]([C
    @H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C(C)C;
    Cc1ccc(cc1)NC(=O)NCCCN(CC2C(C(C(O2)n3cnc
    4c3ncnc4N)O)O)C(C)C; CC(C)N(CCCNC(=O)Nc1
    ccc(C)cc1)C[CH]2O[CH]([CH](O)[CH]2O)n3cn
    c4c(N)ncnc34; O=C(Nc1ccc(cc1)C)NCCCN(C(C
    )C)CC4OC(n3cnc2c(ncnc23)N)C(O)C4O    		 5'-deoxy-5'-[(3-{[(4-methylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]adenosine
    14158
    AW1
    CHEMBL2171169
    ZINC000095557720    		 1 C27 H40 N8 O4 InChI=1S/C27H40N8O4/c1-16
    (2)34(12-6-11-29-26(38)33
    -18-9-7-17(8-10-18)27(3,4
    )5)13-19-21(36)22(37)25(3
    9-19)35-15-32-20-23(28)30
    -14-31-24(20)35/h7-10,14-
    16,19,21-22,25,36-37H,6,1
    1-13H2,1-5H3,(H2,28,30,31
    )(H2,29,33,38)/t19-,21-,2
    2-,25-/m1/s1;
    MTLMDZJUGDUTCP-PTGPVQHPSA-N    		 CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC2C
    (C(C(O2)n3cnc4c3ncnc4N)O)O; CC(C)N(CCCNC
    (=O)Nc1ccc(cc1)C(C)(C)C)C[CH]2O[CH]([CH]
    (O)[CH]2O)n3cnc4c(N)ncnc34; O=C(Nc1ccc(c
    c1)C(C)(C)C)NCCCN(C(C)C)CC4OC(n3cnc2c(nc
    nc23)N)C(O)C4O; CC(C)[N@](CCCNC(=O)Nc1cc
    c(cc1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H
    ](O2)n3cnc4c3ncnc4N)O)O; CC(C)N(CCCNC(=O
    )Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H]
    (O)[C@@H]2O)n3cnc4c(N)ncnc34    		 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine
    14159
    AW2
    CHEMBL3087498
    ZINC000097956664    		 5 C28 H40 Br N7 O4 InChI=1S/C28H40BrN7O4/c1-
    16(2)35(12-6-11-31-27(39)
    34-18-9-7-17(8-10-18)28(3
    ,4)5)14-20-22(37)23(38)26
    (40-20)36-13-19(29)21-24(
    30)32-15-33-25(21)36/h7-1
    0,13,15-16,20,22-23,26,37
    -38H,6,11-12,14H2,1-5H3,(
    H2,30,32,33)(H2,31,34,39)
    /t20-,22-,23-,26-/m1/s1;
    IQCKJUKAQJINMK-HUBRGWSESA-N    		 CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC2C
    (C(C(O2)n3cc(c4c3ncnc4N)Br)O)O; CC(C)[N@
    ](CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]2[
    C@H]([C@H]([C@@H](O2)n3cc(c4c3ncnc4N)Br)
    O)O; Brc2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(C
    (C)C)CCCNC(=O)Nc4ccc(cc4)C(C)(C)C)N    		 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    14160
    AW3
    ZINC000098208680    		 1 C25 H34 Br N7 O4 InChI=1S/C25H34BrN7O4/c1-
    25(2,3)14-5-7-15(8-6-14)3
    2-24(36)29-10-4-9-28-11-1
    7-19(34)20(35)23(37-17)33
    -12-16(26)18-21(27)30-13-
    31-22(18)33/h5-8,12-13,17
    ,19-20,23,28,34-35H,4,9-1
    1H2,1-3H3,(H2,27,30,31)(H
    2,29,32,36)/t17-,19-,20-,
    23-/m1/s1;
    RFVBTQBCRYTKHX-ZDXOVATRSA-N    		 CC(C)(C)c1ccc(cc1)NC(=O)NCCCNC[C@@H]2[C@
    H]([C@H]([C@@H](O2)n3cc(c4c3ncnc4N)Br)O)
    O; CC(C)(C)c1ccc(cc1)NC(=O)NCCCNCC2C(C(C
    (O2)n3cc(c4c3ncnc4N)Br)O)O; Brc2c1c(ncnc
    1n(c2)C3OC(C(O)C3O)CNCCCNC(=O)Nc4ccc(cc4
    )C(C)(C)C)N    		 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    14161
    AW4    		 1 C22 H32 Cl N3 O8 S InChI=1S/C22H32ClN3O8S/c1
    -13(2)10-17(26-22(30)34-9
    -7-14-4-3-5-16(23)11-14)2
    0(28)25-18(21(29)35(31,32
    )33)12-15-6-8-24-19(15)27
    /h3-5,11,13,15,17-18,21,2
    9H,6-10,12H2,1-2H3,(H,24,
    27)(H,25,28)(H,26,30)(H,3
    1,32,33)/t15-,17-,18-,21-
    /m0/s1;
    OKWOXOSOFIECOU-DBSRCYSRSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OCCc2cccc(c2)Cl;
    CC(C)C[CH](NC(=O)OCCc1cccc(Cl)c1)C(=O)N[
    CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O; C
    1(=O)NCCC1CC(NC(C(NC(=O)OCCc2cccc(c2)Cl)
    CC(C)C)=O)C(O)S(O)(=O)=O; CC(C)CC(C(=O)N
    C(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCCc2c
    ccc(c2)Cl; CC(C)C[C@H](NC(=O)OCCc1cccc(C
    l)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H]
    (O)[S](O)(=O)=O    		 (1S,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid;
    bound form
    14162
    AW5
    CHEMBL2146905
    ZINC000001646464    		 1 C8 H8 O3 InChI=1S/C8H8O3/c1-5-2-6(
    8(10)11)4-7(9)3-5/h2-4,9H
    ,1H3,(H,10,11);
    CFXOUQXGRQXUSE-UHFFFAOYSA-N    		 Cc1cc(O)cc(c1)C(O)=O; Cc1cc(cc(c1)O)C(=O
    )O    		 3-methyl-5-oxidanyl-benzoic acid
    14163
    AW6
    CHEMBL5287487    		 1 C20 H12 Cl N O6 S InChI=1S/C20H12ClNO6S/c21
    -10-5-7-11(8-6-10)29(27,2
    8)22-15-9-14-16(20(26)19(
    15)25)18(24)13-4-2-1-3-12
    (13)17(14)23/h1-9,22,25-2
    6H;
    MWTMFTAKBRZAHX-UHFFFAOYSA-N    		 Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1N[S](=O)
    (=O)c4ccc(Cl)cc4; c1ccc2c(c1)C(=O)c3cc(c
    (c(c3C2=O)O)O)NS(=O)(=O)c4ccc(cc4)Cl; N(
    S(=O)(=O)c1ccc(cc1)Cl)c4cc3C(c2ccccc2C(c
    3c(c4O)O)=O)=O    		 4-chloro-N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)benzene-1-sulfonamide
    14164
    AW7
    ZINC000000170266    		 5 C13 H10 N4 O InChI=1S/C13H10N4O/c1-7-1
    4-13(15-8-1)18-11-4-2-10(
    3-5-11)12-6-9-16-17-12/h1
    -9H,(H,16,17);
    DUEUESIXAVJTRZ-UHFFFAOYSA-N    		 [nH]1ccc(n1)c2ccc(Oc3ncccn3)cc2; c1cnc(n
    c1)Oc2ccc(cc2)c3cc[nH]n3    		 2-[4-(1~{H}-pyrazol-3-yl)phenoxy]pyrimidine
    14165
    AW8    		 1 C20 H15 Cl F N3 O3 InChI=1S/C20H15ClFN3O3/c1
    -10-23-19-17(20(28)25(10)
    9-16(26)27)14-8-13(22)6-7
    -15(14)24-18(19)11-2-4-12
    (21)5-3-11/h2-8,20,28H,9H
    2,1H3,(H,26,27)/t20-/m1/s
    1;
    WLZWRUMUOJLESO-HXUWFJFHSA-N    		 CC1=Nc2c(c3cc(ccc3nc2c4ccc(cc4)Cl)F)[C@H
    ](N1CC(=O)O)O; CC1=Nc2c(nc3ccc(F)cc3c2[C
    H](O)N1CC(O)=O)c4ccc(Cl)cc4; CC1=Nc2c(nc
    3ccc(F)cc3c2[C@@H](O)N1CC(O)=O)c4ccc(Cl)
    cc4; CC1=Nc2c(c3cc(ccc3nc2c4ccc(cc4)Cl)F
    )C(N1CC(=O)O)O    		 2-[(1~{R})-5-(4-chlorophenyl)-9-fluoranyl-3-methyl-1-oxidanyl-1~{H}-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid
    14166
    AW9
    CHEMBL4577612    		 6 C5 H6 O4 InChI=1S/C5H6O4/c1-9-5(8)
    3-2-4(6)7/h2-3H,1H3,(H,6,
    7);
    NKHAVTQWNUWKEO-UHFFFAOYSA-N    		 COC(=O)C=CC(=O)O; COC(=O)\C=C/C(O)=O; O=
    C(O)\C=C/C(OC)=O; COC(=O)C=CC(O)=O    		 (2Z)-4-methoxy-4-oxobut-2-enoic acid
    14167
    AWA    		 1 C12 H12 N2 O4 InChI=1S/C12H12N2O4/c1-18
    -8-4-2-7(3-5-8)9-6-10(11(
    15)16)14-12(17)13-9/h2-5,
    9H,6H2,1H3,(H,13,17)(H,15
    ,16)/t9-/m1/s1;
    MTFBEIOPWWFNND-SECBINFHSA-N    		 COc1ccc(cc1)[CH]2CC(=NC(=O)N2)C(O)=O; CO
    c1ccc(cc1)[C@H]2CC(=NC(=O)N2)C(O)=O; COc
    1ccc(cc1)[C@H]2CC(=NC(=O)N2)C(=O)O; COc1
    ccc(cc1)C2CC(=NC(=O)N2)C(=O)O    		 (6~{R})-6-(4-methoxyphenyl)-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-4-carboxylic acid
    14168
    AWB
    CHEMBL211501
    ZINC000005224254    		 14 C28 H40 N2 O9 InChI=1S/C28H40N2O9/c1-6-
    7-8-9-11-20-25(39-22(32)1
    4-16(2)3)18(5)38-28(36)23
    (17(4)37-27(20)35)30-26(3
    4)19-12-10-13-21(24(19)33
    )29-15-31/h10,12-13,15-18
    ,20,23,25,33H,6-9,11,14H2
    ,1-5H3,(H,29,31)(H,30,34)
    /t17-,18+,20-,23+,25+/m1/
    s1;
    UIFFUZWRFRDZJC-SBOOETFBSA-N    		 CCCCCC[CH]1[CH](OC(=O)CC(C)C)[CH](C)OC(=
    O)[CH](NC(=O)c2cccc(NC=O)c2O)[CH](C)OC1=
    O; CCCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H
    ](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[
    C@@H](C)OC1=O; CCCCCCC1C(C(OC(=O)C(C(OC1
    =O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)CC(C)
    C; CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]
    ([C@H](OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)O
    C(=O)CC(C)C    		 [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-oxidanyl-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanylidene)-1,5-dioxonan-7-yl] 3-methylbutanoate
    14169
    AWC    		 0 C13 H15 N2 O7 P Se InChI=1S/C13H15N2O7PSe/c1
    6-8-4-11(22-9(8)6-21-23(1
    9)20)15-5-7(10-2-1-3-24-1
    0)12(17)14-13(15)18/h1-3,
    5,8-9,11,16,23H,4,6H2,(H,
    19,20)(H,14,17,18)/t8-,9+
    ,11+/m0/s1;
    WYJQDKVLIYFCFU-IQJOONFLSA-N    		 P(OCC1OC(CC1O)N2C(=O)NC(=O)C(=C2)c3[se]c
    cc3)(O)=O; O[CH]1C[CH](O[CH]1CO[PH](O)=O
    )N2C=C(C(=O)NC2=O)c3[se]ccc3; c1cc([se]c
    1)C2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O
    3)COP(=O)O)O; c1cc([se]c1)C2=CN(C(=O)NC2
    =O)C3CC(C(O3)COP(=O)O)O; O[C@H]1C[C@@H](
    O[C@@H]1CO[PH](O)=O)N2C=C(C(=O)NC2=O)c3[
    se]ccc3    		 2'-deoxy-5'-O-[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]-5-selenophen-2-yluridine
    14170
    AWD
    CHEMBL4514548
    ZINC000000386890    		 12 C12 H16 F N3 O InChI=1S/C12H16FN3O/c1-15
    -6-8-16(9-7-15)12(17)14-1
    1-4-2-10(13)3-5-11/h2-5H,
    6-9H2,1H3,(H,14,17);
    MDBPFVSVLGYVCQ-UHFFFAOYSA-N    		 CN1CCN(CC1)C(=O)Nc2ccc(F)cc2; CN1CCN(CC1
    )C(=O)Nc2ccc(cc2)F    		 ~{N}-(4-fluorophenyl)-4-methyl-piperazine-1-carboxamide
    14171
    AWE    		 6 C13 H11 Cl F N InChI=1S/C13H11ClFN/c14-1
    3-6-9(8-16)4-5-12(13)10-2
    -1-3-11(15)7-10/h1-7H,8,1
    6H2;
    DORNYDQOJKCYQY-UHFFFAOYSA-N    		 NCc1ccc(c(Cl)c1)c2cccc(F)c2; c1cc(cc(c1)
    F)c2ccc(cc2Cl)CN    		 [3-chloranyl-4-(3-fluorophenyl)phenyl]methanamine
    14172
    AWF
    CHEMBL3128064
    ZINC000095921431    		 1 C22 H23 F N6 O2 S InChI=1S/C22H23FN6O2S/c1-
    12-19(32-21(28-12)22(3,4)
    30)14-9-18(20(24)25-11-14
    )31-13(2)16-10-15(23)5-6-
    17(16)29-26-7-8-27-29/h5-
    11,13,30H,1-4H3,(H2,24,25
    )/t13-/m1/s1;
    ZRJMPUZTCOUGJH-CYBMUJFWSA-N    		 Fc2cc(c(n1nccn1)cc2)C(Oc4cc(c3sc(nc3C)C(
    O)(C)C)cnc4N)C; Cc1c(sc(n1)C(C)(C)O)c2cc
    (c(nc2)N)OC(C)c3cc(ccc3n4nccn4)F; C[CH](
    Oc1cc(cnc1N)c2sc(nc2C)C(C)(C)O)c3cc(F)cc
    c3n4nccn4; Cc1c(sc(n1)C(C)(C)O)c2cc(c(nc
    2)N)O[C@H](C)c3cc(ccc3n4nccn4)F; C[C@@H]
    (Oc1cc(cnc1N)c2sc(nc2C)C(C)(C)O)c3cc(F)c
    cc3n4nccn4    		 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol
    14173
    AWG
    CHEMBL1409855
    ZINC000000033917    		 3 C13 H12 N4 InChI=1S/C13H12N4/c14-9-5
    -1-2-6-10(9)15-13-16-11-7
    -3-4-8-12(11)17-13/h1-8H,
    14H2,(H2,15,16,17);
    ZZDGNBWCSPZNRU-UHFFFAOYSA-N    		 c1ccc(c(c1)N)Nc2[nH]c3ccccc3n2; Nc1ccccc
    1Nc2[nH]c3ccccc3n2    		 ~{N}2-(1~{H}-benzimidazol-2-yl)benzene-1,2-diamine
    14174
    AWH
    CHEMBL2418558    		 1 C20 H16 N2 O6 S InChI=1S/C20H16N2O6S/c1-2
    2-18(25)16(10-12-5-2-3-8-
    15(12)28-11-17(23)24)29-2
    0(22)21-14-7-4-6-13(9-14)
    19(26)27/h2-10H,11H2,1H3,
    (H,23,24)(H,26,27)/b16-10
    -,21-20-;
    ZRWLYRDALGQUID-PTWQKYQPSA-N    		 CN\1C(=O)/C(=C/c2ccccc2OCC(=O)O)/S/C1=N\
    c3cccc(c3)C(=O)O; CN1C(=O)C(SC1=Nc2cccc(
    c2)C(O)=O)=Cc3ccccc3OCC(O)=O; CN1C(=O)C(
    =Cc2ccccc2OCC(=O)O)SC1=Nc3cccc(c3)C(=O)O
    ; CN1C(=O)C(/SC1=Nc2cccc(c2)C(O)=O)=C/c3
    ccccc3OCC(O)=O; O=C(O)COc1ccccc1\C=C3/S/
    C(=N\c2cccc(C(=O)O)c2)N(C3=O)C    		 3-[(Z)-[(5Z)-5-[[2-(2-hydroxy-2-oxoethyloxy)phenyl]methylidene]-3-methyl-4-oxidanylidene-1,3-thiazolidin-2-ylidene]amino]benzoic acid;
    3-((Z)-((Z)-5-(2(carboxymethoxy)benzylidene)-3-methyl-4-oxothiazolidin-2-ylidene)amino)benzoic acid
    14175
    AWI    		 2 C34 H35 N O6 InChI=1S/C34H35NO6/c1-20(
    2)6-9-24-29-26(17-28(32(2
    4)37-5)38-18-21-7-8-21)40
    -27-16-25-23(10-13-34(3,4
    )41-25)33(30(27)31(29)36)
    39-19-22-11-14-35-15-12-2
    2/h6,10-17,21H,7-9,18-19H
    2,1-5H3;
    ZMZGFAGXALOLIK-UHFFFAOYSA-N    		 CC(=CCc1c2c(cc(c1OC)OCC3CC3)Oc4cc5c(c(c4
    C2=O)OCc6ccncc6)C=CC(O5)(C)C)C; COc1c(OC
    C2CC2)cc3Oc4cc5OC(C)(C)C=Cc5c(OCc6ccncc6
    )c4C(=O)c3c1CC=C(C)C    		 9-(cyclopropylmethoxy)-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one
    14176
    AWJ
    ZINC000103532818    		 4 C22 H25 F N6 O3 S InChI=1S/C22H25FN6O3S/c1-
    12-19(33-21(28-12)22(3,31
    )11-30)14-8-18(20(24)25-1
    0-14)32-13(2)16-9-15(23)4
    -5-17(16)29-26-6-7-27-29/
    h4-10,13,26-27,30-31H,11H
    2,1-3H3,(H2,24,25)/t13-,2
    2-/m1/s1;
    MXETZPYUZKZIMB-MCMMXHMISA-N    		 Cc1c(sc(n1)[C@@](C)(CO)O)c2cc(c(nc2)N)O[
    C@H](C)c3cc(ccc3N4NC=CN4)F; C[CH](Oc1cc(
    cnc1N)c2sc(nc2C)[C](C)(O)CO)c3cc(F)ccc3N
    4NC=CN4; C[C@@H](Oc1cc(cnc1N)c2sc(nc2C)[
    C@](C)(O)CO)c3cc(F)ccc3N4NC=CN4; Cc1c(sc
    (n1)C(C)(CO)O)c2cc(c(nc2)N)OC(C)c3cc(ccc
    3N4NC=CN4)F; Fc2cc(c(N1NC=CN1)cc2)C(Oc4c
    c(c3sc(nc3C)C(O)(C)CO)cnc4N)C    		 (2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol
    14177
    AWK    		 2 C25 H26 Cl N3 InChI=1S/C25H26ClN3/c1-3-
    19-8-4-5-9-20(19)21-12-11
    -18(15-22(21)26)16-27-14-
    13-24-28-23-10-6-7-17(2)2
    5(23)29-24/h4-12,15,27H,3
    ,13-14,16H2,1-2H3,(H,28,2
    9);
    RNRFIGKNUWHRPP-UHFFFAOYSA-N    		 CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4c(cccc
    4n3)C; CCc1ccccc1c2ccc(CNCCc3[nH]c4c(C)c
    ccc4n3)cc2Cl    		 ~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(7-methyl-1~{H}-benzimidazol-2-yl)ethanamine
    14178
    AWL    		 2 C22 H29 Cl N2 O InChI=1S/C22H29ClN2O/c1-1
    5-2-3-19(23)11-20(15)24-4
    -6-25(7-5-24)21(26)22-12-
    16-8-17(13-22)10-18(9-16)
    14-22/h2-3,11,16-18H,4-10
    ,12-14H2,1H3/t16-,17+,18-
    ,22-;
    ZIJGUWNTLOYDSF-MAMSFEPMSA-N    		 Cc1ccc(Cl)cc1N2CCN(CC2)C(=O)C34CC5CC(CC(
    C5)C3)C4; Cc1ccc(cc1N2CCN(CC2)C(=O)C34CC
    5CC(C3)CC(C5)C4)Cl    		 1-adamantyl-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methanone
    14179
    AWM
    ZINC000000022035    		 3 C12 H15 N3 S InChI=1S/C12H15N3S/c1-14-
    6-8-15(9-7-14)12-13-10-4-
    2-3-5-11(10)16-12/h2-5H,6
    -9H2,1H3;
    DZERTEQKWVKWJP-UHFFFAOYSA-N    		 CN1CCN(CC1)c2nc3ccccc3s2; CN1CCN(CC1)c2s
    c3ccccc3n2    		 2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
    14180
    AWN    		 2 C22 H20 Cl N3 InChI=1S/C22H20ClN3/c23-1
    9-14-16(10-11-18(19)17-6-
    2-1-3-7-17)15-24-13-12-22
    -25-20-8-4-5-9-21(20)26-2
    2/h1-11,14,24H,12-13,15H2
    ,(H,25,26);
    FRBAXZWVJBIJNN-UHFFFAOYSA-N    		 Clc1cc(CNCCc2[nH]c3ccccc3n2)ccc1c4ccccc4
    ; c1ccc(cc1)c2ccc(cc2Cl)CNCCc3[nH]c4cccc
    c4n3    		 2-(1~{H}-benzimidazol-2-yl)-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]ethanamine
    14181
    AWO    		 3 C25 H25 N9 O2 S InChI=1S/C25H25N9O2S/c1-3
    -19-13-22(32-36-19)30-24(
    35)29-18-7-5-17(6-8-18)20
    -15-26-25(37-20)31-21-14-
    23(28-16-27-21)34-11-9-33
    (4-2)10-12-34/h5-16H,3-4H
    2,1-2H3,(H,26,27,28,31)(H
    2,29,30,32,35);
    UPVPVNFMFOJQIG-UHFFFAOYSA-N    		 CCc1cc(no1)NC(=O)Nc2ccc(cc2)c3cnc(s3)Nc4
    cc(ncn4)N5C=CN(C=C5)CC; C=5N(C=CN(c4cc(N
    c3ncc(c1ccc(cc1)NC(Nc2cc(CC)on2)=O)s3)nc
    n4)C=5)CC; CCN1C=CN(C=C1)c2cc(Nc3sc(cn3)
    c4ccc(NC(=O)Nc5cc(CC)on5)cc4)ncn2    		 N-(5-ethyl-1,2-oxazol-3-yl)-N'-[4-(2-{[6-(4-ethylpyrazin-1(4H)-yl)pyrimidin-4-yl]amino}-1,3-thiazol-5-yl)phenyl]urea
    14182
    AWP
    ZINC000000104417    		 4 C14 H21 N3 O InChI=1S/C14H21N3O/c18-14
    (17-13-4-2-1-3-5-13)16-11
    -8-12-6-9-15-10-7-12/h6-7
    ,9-10,13H,1-5,8,11H2,(H2,
    16,17,18);
    XUPGANVQJLTRNJ-UHFFFAOYSA-N    		 c1cnccc1CCNC(=O)NC2CCCCC2; O=C(NCCc1ccnc
    c1)NC2CCCCC2    		 1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea
    14183
    AWQ    		 1 C11 H15 N O4 InChI=1S/C11H15NO4/c1-6-8
    (3-4-10(13)14)9(5-11(15)1
    6)7(2)12-6/h12H,3-5H2,1-2
    H3,(H,13,14)(H,15,16);
    KJONRYZJTCYQHI-UHFFFAOYSA-N    		 Cc1c(c(c([nH]1)C)CC(=O)O)CCC(=O)O; Cc1[n
    H]c(C)c(CC(O)=O)c1CCC(O)=O    		 3-[4-(2-hydroxy-2-oxoethyl)-2,5-dimethyl-1~{H}-pyrrol-3-yl]propanoic acid
    14184
    AWR
    CHEMBL2012574    		 4 C17 H18 F3 N3 O InChI=1S/C17H18F3N3O/c1-2
    4-11-4-5-12-13-6-8-22-16(
    17(18,19)20)15(13)23(14(1
    2)10-11)9-3-2-7-21/h4-6,8
    ,10H,2-3,7,9,21H2,1H3;
    JVBWXORXTBDUMH-UHFFFAOYSA-N    		 COc1ccc2c3ccnc(c3n(c2c1)CCCCN)C(F)(F)F;
    COc1ccc2c(c1)n(CCCCN)c3c2ccnc3C(F)(F)F;
    FC(F)(F)c3nccc2c1c(cc(OC)cc1)n(c23)CCCCN    		 4-(7-METHOXY-1-(TRIFLUOROMETHYL)-9H-PYRIDO[3,4-B]INDOL-9-yl)butan-1-amine
    14185
    AWS
    ZINC000000140907    		 2 C13 H15 N O3 InChI=1S/C13H15NO3/c1-8-6
    -12(16)17-13-9(8)4-5-11(1
    5)10(13)7-14(2)3/h4-6,15H
    ,7H2,1-3H3;
    MCRZGRPWUSQQLP-UHFFFAOYSA-N    		 CC1=CC(=O)Oc2c1ccc(c2CN(C)C)O; CN(C)Cc1c
    (O)ccc2C(=CC(=O)Oc12)C    		 8-[(dimethylamino)methyl]-4-methyl-7-oxidanyl-chromen-2-one
    14186
    AWT    		 1 C22 H23 N5 O2 InChI=1S/C22H23N5O2/c1-13
    (15-6-5-7-16(8-15)17-11-2
    3-24-12-17)25-22-18-9-20(
    28-3)21(29-4)10-19(18)26-
    14(2)27-22/h5-13H,1-4H3,(
    H,23,24)(H,25,26,27)/t13-
    /m1/s1;
    OYHDNGCDWWAYLR-CYBMUJFWSA-N    		 COc1cc2nc(C)nc(N[CH](C)c3cccc(c3)c4c[nH]
    nc4)c2cc1OC; Cc1nc2cc(c(cc2c(n1)NC(C)c3c
    ccc(c3)c4c[nH]nc4)OC)OC; Cc1nc2cc(c(cc2c
    (n1)N[C@H](C)c3cccc(c3)c4c[nH]nc4)OC)OC;
    COc1cc2nc(C)nc(N[C@H](C)c3cccc(c3)c4c[n
    H]nc4)c2cc1OC    		 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine
    14187
    AWU
    ZINC000008551429    		 5 C15 H24 N2 O16 P2 InChI=1S/C15H24N2O16P2/c1
    -5-8(19)10(21)12(23)14(30
    -5)32-35(27,28)33-34(25,2
    6)29-4-6-9(20)11(22)13(31
    -6)17-3-2-7(18)16-15(17)2
    4/h2-3,5-6,8-14,19-23H,4H
    2,1H3,(H,25,26)(H,27,28)(
    H,16,18,24)/t5-,6+,8-,9+,
    10+,11+,12+,13+,14+/m0/s1;
    DRDCJEIZVLVWNC-SLBWPEPYSA-N    		 C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OP(=O
    )(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H]
    (O2)N3C=CC(=O)NC3=O)O)O)O)O)O; C[C@@H]1O
    [C@H](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@H
    ](O)[C@H](O)[C@H]1O; C[CH]1O[CH](O[P](O)
    (=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2
    O)N3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O;
    CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(
    C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate
    14188
    AWV
    CHEMBL1623608
    ZINC000000237940    		 3 C15 H20 N2 InChI=1S/C15H20N2/c1-2-6-
    10-17(9-5-1)12-13-11-16-1
    5-8-4-3-7-14(13)15/h3-4,7
    -8,11,16H,1-2,5-6,9-10,12
    H2;
    PDUPXVBNXBQTQH-UHFFFAOYSA-N    		 C1CCCN(CC1)Cc2c[nH]c3ccccc23; c1ccc2c(c1
    )c(c[nH]2)CN3CCCCCC3    		 3-(azepan-1-ylmethyl)-1~{H}-indole
    14189
    AWW    		 1 C24 H27 N3 O3 S InChI=1S/C24H27N3O3S/c1-1
    4(22-9-10-23(31-22)17-8-6
    -5-7-16(17)13-28)25-24-18
    -11-20(29-3)21(30-4)12-19
    (18)26-15(2)27-24/h5-10,1
    4,28H,11-13H2,1-4H3,(H,25
    ,26,27)/t14-/m1/s1;
    JDPGKGHUTNUNTG-CQSZACIVSA-N    		 COC1=C(Cc2c(C1)nc(C)nc2N[C@H](C)c3sc(cc3
    )c4ccccc4CO)OC; Cc1nc2c(c(n1)NC(C)c3ccc(
    s3)c4ccccc4CO)CC(=C(C2)OC)OC; Cc1nc2c(c(
    n1)N[C@H](C)c3ccc(s3)c4ccccc4CO)CC(=C(C2
    )OC)OC; COC1=C(Cc2c(C1)nc(C)nc2N[CH](C)c
    3sc(cc3)c4ccccc4CO)OC    		 [2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol
    14190
    AWX
    CHEMBL4541330    		 1 C25 H22 N6 O3 InChI=1S/C25H22N6O3/c1-4-
    19(32)27-12-15-6-8-16(9-7
    -15)31-22(20-21(30-31)25(
    33)29-28-24(20)26)23-14(3
    )17-11-13(2)5-10-18(17)34
    -23/h4-11H,1,12H2,2-3H3,(
    H2,26,28)(H,27,32)(H,29,3
    3);
    GXIHBWCRCZNSHX-UHFFFAOYSA-N    		 Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c3
    4)c5ccc(CNC(=O)C=C)cc5; Cc1ccc2c(c1)c(c(
    o2)c3c4c(nn3c5ccc(cc5)CNC(=O)C=C)C(=O)NN
    =C4N)C; C=[C@H]C(=O)NCc1ccc(cc1)n4c(c2oc
    3c(c2C)cc(C)cc3)c5c(n4)C(NN=C5N)=O    		 N-({4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}methyl)prop-2-enamide
    14191
    AWY
    CHEMBL10878
    DB06594
    ZINC000000005608    		 2 C15 H17 N O2 InChI=1S/C15H17NO2/c1-11(
    17)16-9-8-13-5-3-4-12-6-7
    -14(18-2)10-15(12)13/h3-7
    ,10H,8-9H2,1-2H3,(H,16,17
    );
    YJYPHIXNFHFHND-UHFFFAOYSA-N    		 CC(=O)NCCc1cccc2c1cc(cc2)OC; COc1ccc2ccc
    c(CCNC(C)=O)c2c1    		 ~{N}-[2-(7-methoxynaphthalen-1-yl)ethyl]ethanamide
    14192
    AWZ    		 1 C23 H25 N5 O2 S InChI=1S/C23H25N5O2S/c1-1
    3(20-7-8-21(31-20)17-12-2
    4-22-6-5-9-28(17)22)25-23
    -15-10-18(29-3)19(30-4)11
    -16(15)26-14(2)27-23/h7-8
    ,10-13H,5-6,9H2,1-4H3,(H,
    25,26,27)/t13-/m1/s1;
    XRGDXPBYPNBGJI-CYBMUJFWSA-N    		 Cc1nc2cc(c(cc2c(n1)NC(C)c3ccc(s3)c4cnc5n
    4CCC5)OC)OC; COc1cc2nc(C)nc(N[C@H](C)c3s
    c(cc3)c4cnc5CCCn45)c2cc1OC; Cc1nc2cc(c(c
    c2c(n1)N[C@H](C)c3ccc(s3)c4cnc5n4CCC5)OC
    )OC; COc1cc2nc(C)nc(N[CH](C)c3sc(cc3)c4c
    nc5CCCn45)c2cc1OC    		 ~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
    14193
    AX0
    CHEMBL4446835    		 1 C24 H20 N6 O3 InChI=1S/C24H20N6O3/c1-4-
    18(31)26-14-6-8-15(9-7-14
    )30-21(19-20(29-30)24(32)
    28-27-23(19)25)22-13(3)16
    -11-12(2)5-10-17(16)33-22
    /h4-11H,1H2,2-3H3,(H2,25,
    27)(H,26,31)(H,28,32);
    HKMTYQNMRIBAHX-UHFFFAOYSA-N    		 Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccc(cc5)NC
    (=O)C=C)C(=O)NN=C4N)C; C4(=O)NN=C(c5c(c2
    oc1ccc(cc1c2C)C)n(c3ccc(cc3)NC(/C=C)=O)n
    c45)N; Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN
    =C(N)c34)c5ccc(NC(=O)C=C)cc5    		 N-{4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}prop-2-enamide
    14194
    AX1
    CHEMBL568414
    ZINC000045260387    		 4 C14 H9 N5 O3 InChI=1S/C14H9N5O3/c15-4-
    7-10-12(18-14(16)19-13(10
    )20)17-11(7)6-1-2-8-9(3-6
    )22-5-21-8/h1-3H,5H2,(H4,
    16,17,18,19,20);
    LODZVZHIOMSXPI-UHFFFAOYSA-N    		 c1cc2c(cc1c3c(c4c([nH]3)N=C(NC4=O)N)C#N)
    OCO2; NC1=Nc2[nH]c(c3ccc4OCOc4c3)c(C#N)c
    2C(=O)N1; N#Cc4c1C(=O)NC(=Nc1nc4c2ccc3OC
    Oc3c2)N    		 2-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    14195
    AX2
    CHEMBL1231106
    ZINC000000897751    		 6 C3 H6 N6 InChI=1S/C3H6N6/c4-1-7-2(
    5)9-3(6)8-1/h(H6,4,5,6,7,
    8,9);
    JDSHMPZPIAZGSV-UHFFFAOYSA-N    		 n1c(nc(nc1N)N)N; c1(nc(nc(n1)N)N)N; Nc1n
    c(N)nc(N)n1    		 1,3,5-triazine-2,4,6-triamine;
    Melamine
    14196
    AX3
    CHEMBL1231107
    ZINC000000001239    		 8 C6 H10 N6 InChI=1S/C6H10N6/c7-4-10-
    5(8)12-6(11-4)9-3-1-2-3/h
    3H,1-2H2,(H5,7,8,9,10,11,
    12);
    LVQDKIWDGQRHTE-UHFFFAOYSA-N    		 n1c(nc(nc1N)NC2CC2)N; Nc1nc(N)nc(NC2CC2)
    n1; C1CC1Nc2nc(nc(n2)N)N    		 N~2~-cyclopropyl-1,3,5-triazine-2,4,6-triamine
    14197
    AX4
    CHEMBL578789    		 4 C11 H12 N4 S InChI=1S/C11H12N4S/c1-7-2
    -4-8(5-3-7)16-10-6-9(12)1
    4-11(13)15-10/h2-6H,1H3,(
    H4,12,13,14,15);
    HJJXDVNITYURLZ-UHFFFAOYSA-N    		 S(c1nc(nc(N)c1)N)c2ccc(cc2)C; Cc1ccc(cc1
    )Sc2cc(nc(n2)N)N; Cc1ccc(Sc2cc(N)nc(N)n2
    )cc1    		 6-[(4-methylphenyl)sulfanyl]pyrimidine-2,4-diamine
    14198
    AX5
    CHEMBL566948
    ZINC000001670209    		 4 C11 H12 N4 S InChI=1S/C11H12N4S/c12-9-
    6-10(15-11(13)14-9)16-7-8
    -4-2-1-3-5-8/h1-6H,7H2,(H
    4,12,13,14,15);
    ATPMWVFWJFZLJM-UHFFFAOYSA-N    		 S(c1nc(nc(N)c1)N)Cc2ccccc2; Nc1cc(SCc2cc
    ccc2)nc(N)n1; c1ccc(cc1)CSc2cc(nc(n2)N)N    		 6-(benzylsulfanyl)pyrimidine-2,4-diamine
    14199
    AX6
    CHEMBL577502
    ZINC000045290191    		 4 C12 H14 N4 O S InChI=1S/C12H14N4OS/c1-17
    -9-4-2-8(3-5-9)7-18-11-6-
    10(13)15-12(14)16-11/h2-6
    H,7H2,1H3,(H4,13,14,15,16
    );
    SMBANLHZRGNZKV-UHFFFAOYSA-N    		 COc1ccc(CSc2cc(N)nc(N)n2)cc1; COc1ccc(cc
    1)CSc2cc(nc(n2)N)N; S(c1nc(nc(N)c1)N)Cc2
    ccc(OC)cc2    		 6-[(4-methoxybenzyl)sulfanyl]pyrimidine-2,4-diamine
    14200
    AX7
    CHEMBL305513
    ZINC000016889973    		 48 C7 H7 N3 InChI=1S/C7H7N3/c8-7-9-5-
    3-1-2-4-6(5)10-7/h1-4H,(H
    3,8,9,10);
    JWYUFVNJZUSCSM-UHFFFAOYSA-N    		 Nc1[nH]c2ccccc2n1; n2c1ccccc1nc2N; c1ccc
    2c(c1)[nH]c(n2)N    		 1H-benzimidazol-2-amine
    Reference:
    • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
    • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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