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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
    13401
    AAK    		 1 C16 H22 N2 O3 InChI=1S/C16H22N2O3/c1-5-
    14(19)17-10-11-18(15(20)2
    1-16(2,3)4)13-9-7-6-8-12(
    13)17/h6-9H,5,10-11H2,1-4
    H3;
    CNDTUXVSHRKQMX-UHFFFAOYSA-N    		 CCC(=O)N1CCN(c2c1cccc2)C(=O)OC(C)(C)C; C
    CC(=O)N1CCN(C(=O)OC(C)(C)C)c2ccccc12    		 ~{tert}-butyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate
    13402
    AAL
    ZINC000005851684    		 40 C6 H10 O5 InChI=1S/C6H10O5/c7-3-2-1
    -10-5(3)4(8)6(9)11-2/h2-9
    H,1H2/t2-,3+,4-,5+,6+/m0/
    s1;
    DCQFFOLNJVGHLW-DSOBHZJASA-N    		 C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2
    )O)O)O; OC2OC1C(O)C(OC1)C2O; C1C2C(C(O1)
    C(C(O2)O)O)O; O[CH]1O[CH]2CO[CH]([CH]1O)
    [CH]2O; O[C@@H]1O[C@H]2CO[C@@H]([C@@H]1O
    )[C@@H]2O    		 3,6-anhydro-alpha-L-galactopyranose;
    3,6-ANHYDRO-L-GALACTOSE;
    3,6-anhydro-alpha-L-galactose;
    3,6-anhydro-galactose
    13403
    AAM
    DB03887
    ZINC000013543135    		 3 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    8-5-9(13-2-12-8)14-3-15(5
    )10-7(17)6(16)4(22-10)1-2
    1-23(18,19)20/h2-4,6-7,10
    ,16-17H,1H2,(H2,11,12,13)
    (H2,18,19,20)/t4-,6-,7-,1
    0+/m1/s1;
    NVOIXARBSSLBAS-CRKDRTNXSA-N    		 c1nc(c2c(n1)ncn2C3C(C(C(O3)COP(=O)(O)O)O
    )O)N; O=P(O)(O)OCC3OC(n2cnc1ncnc(N)c12)C
    (O)C3O; c1nc(c2c(n1)ncn2[C@@H]3[C@@H]([C
    @@H]([C@H](O3)COP(=O)(O)O)O)O)N; Nc1ncnc
    2ncn([C@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O
    )[C@H]3O)c12; Nc1ncnc2ncn([CH]3O[CH](CO[
    P](O)(O)=O)[CH](O)[CH]3O)c12    		 ALPHA-ADENOSINE MONOPHOSPHATE
    13404
    AAN
    DB07331
    ZINC000000154582    		 1 C8 H7 N O4 InChI=1S/C8H7NO4/c10-8(11
    )5-6-1-3-7(4-2-6)9(12)13/
    h1-4H,5H2,(H,10,11);
    YBADLXQNJCMBKR-UHFFFAOYSA-N    		 c1cc(ccc1CC(=O)O)[N+](=O)[O-]; OC(=O)Cc1
    ccc(cc1)[N+]([O-])=O; O=C(O)Cc1ccc(cc1)[
    N+]([O-])=O    		 2-(4-NITROPHENYL)ACETIC ACID
    13405
    AAO
    DB04618
    ZINC000261527162    		 1 C37 H63 N O28 InChI=1S/C37H63NO28/c1-8-
    15(18(46)25(53)34(58-8)64
    -31-13(6-42)62-37(28(56)2
    3(31)51)65-30-12(5-41)59-
    33(57)24(52)21(30)49)38-1
    0-2-9(3-39)29(20(48)16(10
    )44)63-36-27(55)22(50)32(
    14(7-43)61-36)66-35-26(54
    )19(47)17(45)11(4-40)60-3
    5/h2,8,10-57H,3-7H2,1H3/t
    8-,10+,11-,12-,13-,14-,15
    -,16+,17-,18+,19+,20-,21-
    ,22-,23-,24-,25-,26-,27-,
    28-,29-,30-,31-,32-,33+,3
    4-,35-,36-,37-/m1/s1;
    HAWINQMQXQMONI-OBPZNAFQSA-N    		 C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[C
    H]2CO)O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3C
    O)[CH](O)[CH](O)[CH]1N[CH]4C=C(CO)[CH](O
    [CH]5O[CH](CO)[CH](O[CH]6O[CH](CO)[CH](O
    )[CH](O)[CH]6O)[CH](O)[CH]5O)[CH](O)[CH]
    4O; C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)
    O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O
    [C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)
    CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4
    O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5
    )CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6
    )CO)O)O)O)O)O)CO; O(C1C(OC(O)C(O)C1O)CO)
    C6OC(C(OC5OC(C)C(NC4C=C(CO)C(OC3OC(CO)C(
    OC2OC(CO)C(O)C(O)C2O)C(O)C3O)C(O)C4O)C(O
    )C5O)C(O)C6O)CO; CC1C(C(C(C(O1)OC2C(OC(C
    (C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=
    C(C(C(C4O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(
    O6)CO)O)O)O)O)O)CO; C[C@H]1O[C@H](O[C@H]
    2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H
    ]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[
    C@H](O)[C@@H](O)[C@@H]1N[C@H]4C=C(CO)[C@
    @H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H
    ](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C
    @H]5O)[C@H](O)[C@H]4O    		 ACARBOSE DERIVED HEXASACCHARIDE;
    4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE
    13406
    AAP
    CHEMBL1230770
    DB07332    		 2 C17 H16 Cl2 N2 O2 InChI=1S/C17H16Cl2N2O2/c1
    -9-6-7-11(10(2)22)14(8-9)
    21-16(17(20)23)15-12(18)4
    -3-5-13(15)19/h3-8,16,21H
    ,1-2H3,(H2,20,23)/t16-/m0
    /s1;
    CJPLEFFCVDQQFZ-INIZCTEOSA-N    		 CC(=O)c1ccc(C)cc1N[CH](C(N)=O)c2c(Cl)ccc
    c2Cl; Cc1ccc(c(c1)NC(c2c(cccc2Cl)Cl)C(=O
    )N)C(=O)C; Clc1cccc(Cl)c1C(Nc2cc(ccc2C(=
    O)C)C)C(=O)N; Cc1ccc(c(c1)N[C@@H](c2c(cc
    cc2Cl)Cl)C(=O)N)C(=O)C; CC(=O)c1ccc(C)cc
    1N[C@H](C(N)=O)c2c(Cl)cccc2Cl    		 ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE
    13407
    AAQ
    ZINC000058631387    		 1 C19 H21 N7 O InChI=1S/C19H21N7O/c1-21-
    19-23-14-9-13-15(24-18(20
    )26-17(13)27)12(16(14)25-
    19)7-8-22-10-11-5-3-2-4-6
    -11/h2-6,9,22H,7-8,10H2,1
    H3,(H2,21,23,25)(H3,20,24
    ,26,27);
    OCMHTFVKOKFMET-UHFFFAOYSA-N    		 O=C1c3c(N=C(N1)N)c(c2nc(NC)nc2c3)CCNCc4c
    cccc4; CNc1[nH]c2cc3c(c(c2n1)CCNCc4ccccc
    4)N=C(NC3=O)N; CNc1[nH]c2cc3C(=O)NC(=Nc3
    c(CCNCc4ccccc4)c2n1)N    		 6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    13408
    AAR
    DB02299    		 1 C6 H16 N5 O InChI=1S/C6H15N5O/c7-4(5(
    8)12)2-1-3-11-6(9)10/h4H,
    1-3,7H2,(H2,8,12)(H4,9,10
    ,11)/p+1/t4-/m0/s1;
    ULEBESPCVWBNIF-BYPYZUCNSA-O    		 C(CC(C(=O)N)N)CNC(=[NH2+])N; N[C@@H](CCC
    NC(N)=[NH2+])C(N)=O; O=C(N)C(N)CCCN\C(=[
    NH2+])N; N[CH](CCCNC(N)=[NH2+])C(N)=O; C
    (C[C@@H](C(=O)N)N)CNC(=[NH2+])N    		 ARGININEAMIDE
    13409
    AAS    		 1 C8 H10 Hg N2 O4 S InChI=1S/C6H7N2O2S.C2H4O2
    .Hg/c7-5-1-3-6(4-2-5)11(8
    ,9)10;1-2(3)4;/h1,3-4H,7H
    2,(H2,8,9,10);1H3,(H,3,4)
    ;/q;;+1/p-1;
    CEDUTBARXJHKFU-UHFFFAOYSA-M    		 CC(=O)O[Hg]c1cc(ccc1N)S(=O)(=O)N; CC(=O)
    O[Hg]c1cc(ccc1N)[S](N)(=O)=O; O=S(=O)(c1
    cc([Hg]OC(=O)C)c(N)cc1)N    		 3-ACTOXYMERCURI-4-AMINOBENZENESULFONAMIDE
    13410
    AAT
    DB02844    		 6 C18 H29 N7 O3 S InChI=1S/C18H29N7O3S/c19-
    6-3-1-2-4-11(5-7-20)29-8-
    12-14(26)15(27)18(28-12)2
    5-10-24-13-16(21)22-9-23-
    17(13)25/h5,9-10,12,14-15
    ,18,26-27H,1-4,6-8,19-20H
    2,(H2,21,22,23)/t12-,14-,
    15-,18-/m1/s1;
    SUUGLGYBZXSJAA-SCFUHWHPSA-N    		 NCCCCCC(\SC[C@H]1O[C@H]([C@H](O)[C@@H]1O
    )n2cnc3c(N)ncnc23)=C/CN; n2c1c(ncnc1n(c2
    )C3OC(C(O)C3O)CS/C(=C/CN)CCCCCN)N; NCCCC
    CC(SC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)
    ncnc23)=CCN; c1nc(c2c(n1)n(cn2)[C@H]3[C@
    @H]([C@@H]([C@H](O3)CSC(=CCN)CCCCCN)O)O)
    N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSC(=CCN
    )CCCCCN)O)O)N    		 S-ADENOSYL-1,8-DIAMINO-3-THIOOCTANE
    13411
    AAU
    CHEMBL444621
    ZINC000028530470    		 2 C36 H39 N3 O8 InChI=1S/C36H39N3O8/c1-46
    -33-19-26(10-15-30(33)41)
    21-37-29(18-25-6-4-3-5-7-
    25)32(43)23-38(35(44)17-1
    2-24-8-13-28(40)14-9-24)3
    9(36(37)45)22-27-11-16-31
    (42)34(20-27)47-2/h3-11,1
    3-16,19-20,29,32,40-43H,1
    2,17-18,21-23H2,1-2H3/t29
    -,32-/m1/s1;
    LSKQYQOZDSRURR-QLWXXVCSSA-N    		 O=C(N1N(C(=O)N(C(C(O)C1)Cc2ccccc2)Cc3ccc
    (O)c(OC)c3)Cc4ccc(O)c(OC)c4)CCc5ccc(O)cc
    5; COc1cc(CN2[CH](Cc3ccccc3)[CH](O)CN(N(
    Cc4ccc(O)c(OC)c4)C2=O)C(=O)CCc5ccc(O)cc5
    )ccc1O; COc1cc(ccc1O)CN2[C@@H]([C@@H](CN
    (N(C2=O)Cc3ccc(c(c3)OC)O)C(=O)CCc4ccc(cc
    4)O)O)Cc5ccccc5; COc1cc(CN2[C@H](Cc3cccc
    c3)[C@H](O)CN(N(Cc4ccc(O)c(OC)c4)C2=O)C(
    =O)CCc5ccc(O)cc5)ccc1O; COc1cc(ccc1O)CN2
    C(C(CN(N(C2=O)Cc3ccc(c(c3)OC)O)C(=O)CCc4
    ccc(cc4)O)O)Cc5ccccc5    		 (5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYBENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-TRIAZEPAN-3-ONE
    13412
    AAV
    CHEMBL2031461
    ZINC000035801511    		 1 C24 H24 N6 O3 InChI=1S/C24H24N6O3/c1-16
    -3-4-17(23(31)26-22-7-12-
    33-27-22)13-21(16)30-15-2
    5-20-6-5-18(14-19(20)24(3
    0)32)29-10-8-28(2)9-11-29
    /h3-7,12-15H,8-11H2,1-2H3
    ,(H,26,27,31);
    SWLHHASUIJPBPZ-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc
    4C)C(=O)Nc5ccon5; O=C(c4ccc(c(N3C=Nc2ccc
    (N1CCN(C)CC1)cc2C3=O)c4)C)Nc5nocc5; Cc1c
    cc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)C(=
    O)Nc5ccon5    		 N-isoxazol-3-yl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxo-quinazolin-3-yl]benzamide
    13413
    AAX
    DB07333
    ZINC000012080863    		 1 C25 H24 N4 O4 S InChI=1S/C25H24N4O4S/c1-3
    2-23-10-9-21(34(30,31)28-
    14-17-7-8-17)13-22(23)29-
    25-27-16-24(33-25)19-5-2-
    4-18(12-19)20-6-3-11-26-1
    5-20/h2-6,9-13,15-17,28H,
    7-8,14H2,1H3,(H,27,29);
    KRGKAARWVPUWSY-UHFFFAOYSA-N    		 COc1ccc(cc1Nc2ncc(o2)c3cccc(c3)c4cccnc4)
    S(=O)(=O)NCC5CC5; O=S(=O)(NCC1CC1)c2cc(c
    (OC)cc2)Nc3ncc(o3)c5cccc(c4cccnc4)c5; CO
    c1ccc(cc1Nc2oc(cn2)c3cccc(c3)c4cccnc4)[S
    ](=O)(=O)NCC5CC5    		 N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE
    13414
    AAY
    DB03932
    ZINC000003993474    		 4 C37 H49 N O6 InChI=1S/C37H49NO6/c1-6-2
    3(3)37(42)44-34-16-22(2)1
    5-27-9-7-24(4)30(36(27)34
    )13-11-28-18-29(40)19-35(
    41)38(28)20-25-8-12-31-26
    (17-25)10-14-33(43-5)32(3
    1)21-39/h7-10,12,14-15,17
    ,22-24,28-30,34,36,39-40H
    ,6,11,13,16,18-21H2,1-5H3
    /t22-,23-,24-,28-,29+,30-
    ,34-,36-/m0/s1;
    WPVRNXUYVXQXPY-YFAYRSKXSA-N    		 CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[
    C@H]([C@H](C=C2)C)CC[C@H]3C[C@H](CC(=O)N
    3Cc4ccc5c(c4)ccc(c5CO)OC)O)C; CC[CH](C)C
    (=O)O[CH]1C[CH](C)C=C2C=C[CH](C)[CH](CC[
    CH]3C[CH](O)CC(=O)N3Cc4ccc5c(CO)c(OC)ccc
    5c4)[CH]12; O=C(OC1C2C(=CC(C)C1)C=CC(C)C
    2CCC3N(C(=O)CC(O)C3)Cc4ccc5c(c4)ccc(OC)c
    5CO)C(C)CC; CCC(C)C(=O)OC1CC(C=C2C1C(C(C
    =C2)C)CCC3CC(CC(=O)N3Cc4ccc5c(c4)ccc(c5C
    O)OC)O)C; CC[C@H](C)C(=O)O[C@H]1C[C@@H](
    C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O
    )CC(=O)N3Cc4ccc5c(CO)c(OC)ccc5c4)[C@@H]1
    2    		 8-[2-((2S)-4-HYDROXY-1-{[5-(HYDROXYMETHYL)-6-METHOXY-2-NAPHTHYL]METHYL}-6-OXOPIPERIDIN-2-YL)ETHYL]-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL 2-METHYLBUTANOATE;
    LFA703
    13415
    AAZ
    CHEMBL194176
    DB07334
    ZINC000008582015    		 1 C23 H21 N3 O4 S InChI=1S/C23H21N3O4S/c1-3
    -31(27,28)18-10-11-21(29-
    2)20(14-18)26-23-25-15-22
    (30-23)17-8-6-7-16(13-17)
    19-9-4-5-12-24-19/h4-15H,
    3H2,1-2H3,(H,25,26);
    HTIZPBXCJPQDEM-UHFFFAOYSA-N    		 CCS(=O)(=O)c1ccc(c(c1)Nc2ncc(o2)c3cccc(c
    3)c4ccccn4)OC; CC[S](=O)(=O)c1ccc(OC)c(N
    c2oc(cn2)c3cccc(c3)c4ccccn4)c1; O=S(=O)(
    c1cc(c(OC)cc1)Nc2ncc(o2)c4cccc(c3ncccc3)
    c4)CC    		 N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE
    13416
    AB0
    ZINC000058650504    		 2 C16 H24 O8 InChI=1S/C16H24O8/c1-20-8
    -22-10-6-12-16(24-11(10)7
    -13(17)18)14(19)15-9(23-1
    2)4-2-3-5-21-15/h2-3,9-12
    ,14-16,19H,4-8H2,1H3,(H,1
    7,18)/t9-,10-,11+,12+,14+
    ,15-,16+/m0/s1;
    BUTGPEQQPCQQSZ-RQHZCWAZSA-N    		 COCO[C@H]1C[C@@H]2[C@H]([C@@H]([C@@H]3[C
    @@H](O2)CC=CCO3)O)O[C@@H]1CC(=O)O; O=C(O
    )CC2OC1C(O)C3OCC=CCC3OC1CC2OCOC; COCO[C@
    H]1C[C@H]2O[C@H]3CC=CCO[C@@H]3[C@@H](O)[
    C@@H]2O[C@@H]1CC(O)=O; COCOC1CC2C(C(C3C(
    O2)CC=CCO3)O)OC1CC(=O)O; COCO[CH]1C[CH]2
    O[CH]3CC=CCO[CH]3[CH](O)[CH]2O[CH]1CC(O)
    =O    		 3,7:6,10:9,14-TRIANHYDRO-2,5,11,12,13-PENTADEOXY-4-O-(METHOXYMETHYL)-L-ARABINO-L-ALLO-TETRADEC-12-ENONIC ACID;
    CIGUATOXIN ABC RING FRAGMENT
    13417
    AB1
    CHEMBL729
    DB01601
    ZINC000003951740    		 28 C37 H48 N4 O5 InChI=1S/C37H48N4O5/c1-25
    (2)34(41-20-12-19-38-37(4
    1)45)36(44)39-30(21-28-15
    -7-5-8-16-28)23-32(42)31(
    22-29-17-9-6-10-18-29)40-
    33(43)24-46-35-26(3)13-11
    -14-27(35)4/h5-11,13-18,2
    5,30-32,34,42H,12,19-24H2
    ,1-4H3,(H,38,45)(H,39,44)
    (H,40,43)/t30-,31-,32-,34
    -/m0/s1;
    KJHKTHWMRKYKJE-SUGCFTRWSA-N    		 O=C(NC(Cc1ccccc1)C(O)CC(NC(=O)C(N2C(=O)N
    CCC2)C(C)C)Cc3ccccc3)COc4c(cccc4C)C; Cc1
    cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[
    C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC
    4=O)O)C; CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@
    H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc3c(
    C)cccc3C)Cc4ccccc4; CC(C)[CH](N1CCCNC1=O
    )C(=O)N[CH](C[CH](O)[CH](Cc2ccccc2)NC(=O
    )COc3c(C)cccc3C)Cc4ccccc4; Cc1cccc(c1OCC
    (=O)NC(Cc2ccccc2)C(CC(Cc3ccccc3)NC(=O)C(
    C(C)C)N4CCCNC4=O)O)C    		 N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE;
    ABT-378;
    LOPINAVIR
    13418
    AB2
    ZINC000024719476    		 3 C34 H41 N5 O7 S InChI=1S/C34H41N5O7S/c1-2
    3(2)19-38(47(43,44)28-15-
    13-27(45-3)14-16-28)21-32
    (41)30(17-24-9-5-4-6-10-2
    4)39-20-26(36-37-39)22-46
    -34(42)35-33-29-12-8-7-11
    -25(29)18-31(33)40/h4-16,
    20,23,30-33,40-41H,17-19,
    21-22H2,1-3H3,(H,35,42)/t
    30-,31+,32+,33+/m0/s1;
    MEWAZRJLRMEJDV-LDLFXXLYSA-N    		 CC(C)CN(CC(C(Cc1ccccc1)n2cc(nn2)COC(=O)N
    C3c4ccccc4CC3O)O)S(=O)(=O)c5ccc(cc5)OC;
    COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)
    [CH](Cc2ccccc2)n3cc(COC(=O)N[CH]4[CH](O)
    Cc5ccccc45)nn3; CC(C)CN(C[C@H]([C@H](Cc1
    ccccc1)n2cc(nn2)COC(=O)N[C@@H]3c4ccccc4C
    [C@H]3O)O)S(=O)(=O)c5ccc(cc5)OC; O=S(=O)
    (c1ccc(OC)cc1)N(CC(C)C)CC(O)C(n2nnc(c2)C
    OC(=O)NC4c3ccccc3CC4O)Cc5ccccc5; COc1ccc
    (cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H]
    (Cc2ccccc2)n3cc(COC(=O)N[C@H]4[C@H](O)Cc
    5ccccc45)nn3    		 [1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHYL (1R,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLCARBAMATE
    13419
    AB3
    DB04463
    ZINC000006744107    		 6 C15 H17 N5 O InChI=1S/C15H17N5O/c1-15(
    2,3)20-14-11(13(16)17-8-1
    8-14)12(19-20)9-5-4-6-10(
    21)7-9/h4-8,21H,1-3H3,(H2
    ,16,17,18);
    CPLGZXQPPYRNRC-UHFFFAOYSA-N    		 CC(C)(C)n1c2c(c(n1)c3cccc(c3)O)c(ncn2)N;
    n1c(c2c(nc1)n(nc2c3cccc(O)c3)C(C)(C)C)N
    ; CC(C)(C)n1nc(c2cccc(O)c2)c3c(N)ncnc13    		 3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENOL
    13420
    AB4
    CHEMBL371915
    ZINC000001213187    		 2 C22 H15 Cl2 N O4 S InChI=1S/C22H15Cl2NO4S/c2
    3-14-6-8-18(24)21(11-14)3
    0(28,29)25-15-7-10-19(26)
    17(12-15)22-16-4-2-1-3-13
    (16)5-9-20(22)27/h1-12,25
    -27H;
    KDKVLAFZMJRTEA-UHFFFAOYSA-N    		 Oc1ccc(N[S](=O)(=O)c2cc(Cl)ccc2Cl)cc1c3c
    (O)ccc4ccccc34; c1ccc2c(c1)ccc(c2c3cc(cc
    c3O)NS(=O)(=O)c4cc(ccc4Cl)Cl)O; O=S(=O)(
    c1cc(Cl)ccc1Cl)Nc4cc(c3c2ccccc2ccc3O)c(O
    )cc4    		 2,5-DICHLORO-N-[4-HYDROXY-3-(2-HYDROXY-1-NAPHTHYL)PHENYL]BENZENESULFONAMIDE
    13421
    AB5    		 0 C6 H16 B N O5 InChI=1S/C6H15BNO5/c8-5(6
    (9)10)3-1-2-4-7(11,12)13/
    h5,11-13H,1-4,8H2,(H,9,10
    )/q-1/p+1/t5-/m0/s1;
    BLVGFZFOWWBCCZ-YFKPBYRVSA-O    		 [B-](CCCC[C@@H](C(=O)O)[NH3+])(O)(O)O; [
    B-](CCCCC(C(=O)O)[NH3+])(O)(O)O; [NH3+][
    CH](CCCC[B-](O)(O)O)C(O)=O; O=C(O)C(CCCC
    [B-](O)(O)O)[NH3+]; [NH3+][C@@H](CCCC[B-
    ](O)(O)O)C(O)=O    		 2(S)-AMINO-6-BORONOHEXANOIC ACID
    13422
    AB6
    ZINC000064426522    		 0 C21 H44 N6 O9 InChI=1S/C21H44N6O9/c22-3
    -1-5-26-6-7-34-19-11(27-2
    0(33)12(29)2-4-23)8-10(24
    )18(17(19)32)36-21-14(25)
    16(31)15(30)13(9-28)35-21
    /h10-19,21,26,28-32H,1-9,
    22-25H2,(H,27,33)/t10-,11
    +,12+,13+,14+,15+,16+,17-
    ,18+,19-,21+/m0/s1;
    MJKNCJCIMZKDAF-BORACOTDSA-N    		 NCCCNCCO[CH]1[CH](O)[CH](O[CH]2O[CH](CO)
    [CH](O)[CH](O)[CH]2N)[CH](N)C[CH]1NC(=O)
    [CH](O)CCN; C1C(C(C(C(C1NC(=O)C(CCN)O)OC
    CNCCCN)O)OC2C(C(C(C(O2)CO)O)O)N)N; C1[C@
    @H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@@
    H](CCN)O)OCCNCCCN)O)O[C@@H]2[C@@H]([C@H]
    ([C@@H]([C@H](O2)CO)O)O)N)N; NCCCNCCO[C@
    @H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@
    H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@H]1NC(
    =O)[C@H](O)CCN; O=C(NC2CC(N)C(OC1OC(C(O)
    C(O)C1N)CO)C(O)C2OCCNCCCN)C(O)CCN    		 (2R)-4-AMINO-N-((1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-{2-[(3-AMINOPROPYL)AMINO]ETHOXY}-3-HYDROXYCYCLOHEXYL)-2-HYDROXYBUTANAMIDE
    13423
    AB7    		 0 C4 H9 N O2 InChI=1/C4H9NO2/c1-2-3(5)
    4(6)7/h3H,2,5H2,1H3,(H,6,
    7)/t3-/m0/s1/f/h6H;
    QWCKQJZIFLGMSD-KIBXGKIZDA    		 CCC(C(=O)O)N; CC[C@@H](C(=O)O)N; CC[C@H]
    (N)C(O)=O; CC[CH](N)C(O)=O; O=C(O)C(N)CC    		 ALPHA-AMINOBUTYRIC ACID
    13424
    AB8
    CHEMBL82235
    ZINC000003993473    		 4 C34 H48 N2 O7 InChI=1S/C34H48N2O7/c1-7-
    21(3)33(39)43-30-15-20(2)
    14-24-10-8-22(4)27(32(24)
    30)12-11-26-17-25(18-31(3
    8)35-5)36(34(40)42-26)19-
    23-9-13-28(37)29(16-23)41
    -6/h8-10,13-14,16,20-22,2
    5-27,30,32,37H,7,11-12,15
    ,17-19H2,1-6H3,(H,35,38)/
    t20-,21-,22-,25+,26+,27-,
    30-,32-/m0/s1;
    XGCZRGJUCNQVCO-XFAJEYMZSA-N    		 O=C(OC1C4C(=CC(C)C1)C=CC(C4CCC2OC(=O)N(C
    (C2)CC(=O)NC)Cc3ccc(O)c(OC)c3)C)C(C)CC;
    CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[
    C@H]([C@H](C=C2)C)CC[C@@H]3C[C@@H](N(C(=
    O)O3)Cc4ccc(c(c4)OC)O)CC(=O)NC)C; CC[C@H
    ](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C
    )[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc
    (O)c(OC)c4)C(=O)O3)[C@@H]12; CC[CH](C)C(
    =O)O[CH]1C[CH](C)C=C2C=C[CH](C)[CH](CC[C
    H]3C[CH](CC(=O)NC)N(Cc4ccc(O)c(OC)c4)C(=
    O)O3)[CH]12; CCC(C)C(=O)OC1CC(C=C2C1C(C(
    C=C2)C)CCC3CC(N(C(=O)O3)Cc4ccc(c(c4)OC)O
    )CC(=O)NC)C    		 (1S,3R,8AS)-8-(2-{(4S,6S)-3-(4-HYDROXY-3-METHOXYBENZYL)-4-[2-(METHYLAMINO)-2-OXOETHYL]-2-OXO-1,3-OXAZINAN-6-YL}ETHYL)-3 ,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL (2R)-2-METHYLBUTANOATE;
    LFA878;
    (S)-2-METHYL-BUTYRIC ACID (1S,3R,7S,8S,8AR)-8-{2-[(4R,6R)-3-(4-HYDROXY-3-METHOXY-BENZYL)-4-METHYLCARBAMOYLMETHYL-2-OXO-[1,3]OXAZINAN-6-YL]-ETHYL}- 3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRO-NAPHTHALEN-1-YL ESTER
    13425
    AB9
    ZINC000064426451    		 0 C20 H43 N7 O8 InChI=1S/C20H43N7O8/c21-2
    -1-11(28)19(32)27-10-7-9(
    24)17(16(31)18(10)33-6-5-
    26-4-3-22)35-20-13(25)15(
    30)14(29)12(8-23)34-20/h9
    -18,20,26,28-31H,1-8,21-2
    5H2,(H,27,32)/t9-,10+,11+
    ,12+,13+,14+,15+,16-,17+,
    18-,20+/m0/s1;
    OGRDTONULPXNRP-HSDDYVLRSA-N    		 C1C(C(C(C(C1NC(=O)C(CCN)O)OCCNCCN)O)OC2C
    (C(C(C(O2)CN)O)O)N)N; NCCNCCO[CH]1[CH](O
    )[CH](O[CH]2O[CH](CN)[CH](O)[CH](O)[CH]2
    N)[CH](N)C[CH]1NC(=O)[CH](O)CCN; O=C(NC2
    CC(N)C(OC1OC(C(O)C(O)C1N)CN)C(O)C2OCCNCC
    N)C(O)CCN; C1[C@@H]([C@H]([C@@H]([C@H]([
    C@@H]1NC(=O)[C@@H](CCN)O)OCCNCCN)O)O[C@@
    H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N
    )N; NCCNCCO[C@@H]1[C@@H](O)[C@H](O[C@H]2
    O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H
    ](N)C[C@H]1NC(=O)[C@H](O)CCN    		 (2R)-4-AMINO-N-{(1R,2S,3R,4R,5S)-5-AMINO-2-{2-[(2-AMINOETHYL)AMINO]ETHOXY}-4-[(2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}-2-HYDROXYBUTANAMIDE
    13426
    ABA
    CHEMBL1230782
    ZINC000000901351    		 11 C4 H9 N O2 InChI=1S/C4H9NO2/c1-2-3(5
    )4(6)7/h3H,2,5H2,1H3,(H,6
    ,7)/t3-/m0/s1;
    QWCKQJZIFLGMSD-VKHMYHEASA-N    		 CCC(C(=O)O)N; CC[C@@H](C(=O)O)N; CC[C@H]
    (N)C(O)=O; CC[CH](N)C(O)=O; O=C(O)C(N)CC    		 ALPHA-AMINOBUTYRIC ACID
    13427
    ABB
    CHEMBL256892
    DB02812
    ZINC000003916454    		 1 C20 H26 N6 O4 S InChI=1S/C20H26N6O4S/c1-1
    1(27)26-10-12(28)9-15(26)
    18(30)24-14(6-4-8-23-20(2
    1)22)17(29)19-25-13-5-2-3
    -7-16(13)31-19/h2-3,5,7,1
    2,14-15,28H,4,6,8-10H2,1H
    3,(H,24,30)(H4,21,22,23)/
    t12-,14+,15+/m1/s1;
    VXDAVYUFYPFGDX-SNPRPXQTSA-N    		 O=C(N1CC(O)CC1C(=O)NC(C(=O)c2nc3ccccc3s2
    )CCCNC(=[N@H])N)C; CC(=O)N1C[C@H](O)C[C@
    H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)c2sc3ccc
    cc3n2; CC(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@
    H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)O; CC(=
    O)N1C[CH](O)C[CH]1C(=O)N[CH](CCCNC(N)=N)
    C(=O)c2sc3ccccc3n2; CC(=O)N1CC(CC1C(=O)N
    C(CCCNC(=N)N)C(=O)c2nc3ccccc3s2)O    		 (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
    13428
    ABC
    DB03617
    ZINC000263621316    		 1 C37 H63 N O26 InChI=1S/C37H63NO26/c1-8-
    15(18(44)25(51)34(57-8)63
    -31-13(6-40)59-36(27(53)2
    2(31)48)61-29-10(3)56-33(
    55)24(50)21(29)47)38-12-4
    -11(5-39)30(20(46)17(12)4
    3)62-37-28(54)23(49)32(14
    (7-41)60-37)64-35-26(52)1
    9(45)16(42)9(2)58-35/h4,8
    -10,12-55H,5-7H2,1-3H3/t8
    -,9-,10-,12+,13-,14-,15-,
    16-,17+,18+,19+,20-,21-,2
    2-,23-,24-,25-,26-,27-,28
    -,29-,30-,31-,32-,33-,34-
    ,35-,36-,37-/m1/s1;
    YXELUDMUQSCWQW-HCVSURSQSA-N    		 C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C
    @H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[
    C@@H](N[C@@H]4[C@@H](C)O[C@H](O[C@H]5[C@
    H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@@H]6[
    C@@H](C)O[C@@H](O)[C@H](O)[C@H]6O)[C@H](
    O)[C@H]4O)C=C3CO)[C@H](O)[C@@H](O)[C@@H]
    1O; C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)
    O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O
    [C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)C
    )CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)
    O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C
    O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C
    )O)O)O)O)O)CO; O(C1C(O)C(O)C(O)OC1C)C6OC
    (C(OC5OC(C)C(NC4C=C(CO)C(OC3OC(CO)C(OC2O
    C(C)C(O)C(O)C2O)C(O)C3O)C(O)C4O)C(O)C5O)
    C(O)C6O)CO; CC1C(C(C(C(O1)OC2C(OC(C(C2O)
    O)OC3C(OC(C(C3O)O)O)C)CO)O)O)NC4C=C(C(C(
    C4O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C)O
    )O)O)O)O)CO; C[CH]1O[CH](O[CH]2[CH](O)[C
    H](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[
    CH](N[CH]4[CH](C)O[CH](O[CH]5[CH](O)[CH]
    (O)[CH](O[CH]5CO)O[CH]6[CH](C)O[CH](O)[C
    H](O)[CH]6O)[CH](O)[CH]4O)C=C3CO)[CH](O)
    [CH](O)[CH]1O    		 MODIFIED ACARBOSE HEXASACCHARIDE
    13429
    ABD    		 0 C36 H63 N O29 InChI=1S/C36H63NO29/c1-7-
    13(15(44)23(52)33(57-7)63
    -29-11(5-41)61-36(25(54)1
    9(29)48)65-28-10(4-40)59-
    32(56)22(51)18(28)47)37-3
    1-21(50)17(46)27(9(3-39)5
    8-31)64-35-26(55)20(49)30
    (12(6-42)62-35)66-34-24(5
    3)16(45)14(43)8(2-38)60-3
    4/h7-56H,2-6H2,1H3/t7-,8-
    ,9-,10-,11-,12-,13-,14-,1
    5+,16+,17-,18-,19-,20-,21
    -,22-,23-,24-,25-,26-,27-
    ,28-,29-,30-,31+,32-,33-,
    34-,35-,36-/m1/s1;
    XYLYUKMDEOTGPI-LNGBAUQKSA-N    		 CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(
    C3O)O)O)CO)CO)O)O)NC4C(C(C(C(O4)CO)OC5C(
    C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)O
    )O; C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH]
    (O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O)O[C
    H]3CO)[CH](O)[CH](O)[CH]1N[CH]4O[CH](CO)
    [CH](O[CH]5O[CH](CO)[CH](O[CH]6O[CH](CO)
    [CH](O)[CH](O)[CH]6O)[CH](O)[CH]5O)[CH](
    O)[CH]4O; C[C@@H]1[C@H]([C@@H]([C@H]([C@
    H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]
    2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O
    )O)O)CO)CO)O)O)N[C@@H]4[C@@H]([C@H]([C@@
    H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@
    H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@@
    H]([C@H](O6)CO)O)O)O)O)O)O)O; C[C@H]1O[C
    @H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H
    ]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C
    @@H]3CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]4O
    [C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](
    O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6
    O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O; O(C1C
    (OC(O)C(O)C1O)CO)C6OC(C(OC5OC(C)C(NC4OC(
    CO)C(OC3OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O
    )C3O)C(O)C4O)C(O)C5O)C(O)C6O)CO    		 ACARBOSE DERIVED HEXASACCHARIDE
    13430
    ABE
    DB02590    		 12 C6 H12 O4 InChI=1S/C6H12O4/c1-3-4(7
    )2-5(8)6(9)10-3/h3-9H,2H2
    ,1H3/t3-,4-,5-,6+/m1/s1;
    KYPWIZMAJMNPMJ-KAZBKCHUSA-N    		 CC1C(CC(C(O1)O)O)O; C[C@@H]1[C@@H](C[C@H
    ]([C@H](O1)O)O)O; C[CH]1O[CH](O)[CH](O)C
    [CH]1O; OC1C(OC(O)C(O)C1)C; C[C@H]1O[C@H
    ](O)[C@H](O)C[C@H]1O    		 alpha-D-Abequopyranose;
    alpha-D-Abequose;
    3,6-dideoxy-alpha-D-xylo-hexopyranose;
    3,6-dideoxy-alpha-D-gulopyranose;
    3,6-dideoxy-alpha-D-galactopyranose;
    3-deoxy-alpha-D-fucopyranose;
    D-Abequose;
    Abequose
    13431
    ABF
    CHEMBL1230787
    DB04127
    ZINC000004521831    		 3 C5 H11 O8 P InChI=1S/C5H11O8P/c6-3-2(
    1-12-14(9,10)11)13-5(8)4(
    3)7/h2-8H,1H2,(H2,9,10,11
    )/t2-,3-,4+,5-/m1/s1;
    KTVPXOYAKDPRHY-SQOUGZDYSA-N    		 C([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)OP
    (=O)(O)O; O[CH]1O[CH](CO[P](O)(O)=O)[CH]
    (O)[CH]1O; C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
    ; O[C@@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)
    [C@@H]1O; O=P(O)(O)OCC1OC(O)C(O)C1O    		 5-O-phosphono-beta-D-arabinofuranose;
    BETA-D-ARABINOFURANOSE-5'-PHOSPHATE;
    5-O-phosphono-beta-D-arabinose;
    5-O-phosphono-D-arabinose;
    5-O-phosphono-arabinose
    13432
    ABG    		 0 C11 H18 N5 O12 P3 InChI=1S/C11H18N5O12P3/c1
    2-9-6-10(14-2-13-9)16(3-1
    5-6)11-8(18)7(17)5(27-11)
    1-26-31(24,25)28-30(22,23
    )4-29(19,20)21/h2-3,5,7-8
    ,11,17-18H,1,4H2,(H,22,23
    )(H,24,25)(H2,12,13,14)(H
    2,19,20,21)/t5-,7-,8-,11-
    /m1/s1;
    UFZTZBNSLXELAL-IOSLPCCCSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@](=O)(O)O[P@@](=O)(CP(=O)(O)
    O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO
    [P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O
    )[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C
    O[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[C@@H
    ](O)[C@H]3O; O=P(O)(O)CP(=O)(O)OP(=O)(O)
    OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O; c1nc(c2
    c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(C
    P(=O)(O)O)O)O)O)N    		 ADENOSINE 5'-[BETA,GAMMA-METHYLENE]TRIPHOSPHATE
    13433
    ABH
    DB01983
    ZINC000169748469    		 29 C6 H15 B N O5 InChI=1S/C6H15BNO5/c8-5(6
    (9)10)3-1-2-4-7(11,12)13/
    h5,11-13H,1-4,8H2,(H,9,10
    )/q-1/t5-/m0/s1;
    BLVGFZFOWWBCCZ-YFKPBYRVSA-N    		 N[C@@H](CCCC[B-](O)(O)O)C(O)=O; O=C(O)C(
    N)CCCC[B-](O)(O)O; [B-](CCCCC(C(=O)O)N)(
    O)(O)O; [B-](CCCC[C@@H](C(=O)O)N)(O)(O)O
    ; N[CH](CCCC[B-](O)(O)O)C(O)=O    		 2(S)-AMINO-6-BORONOHEXANOIC ACID
    13434
    ABI
    DB01939    		 1 C8 H9 N4 InChI=1S/C8H8N4/c9-8(10)5
    -1-2-6-7(3-5)12-4-11-6/h1
    -4H,(H3,9,10)(H,11,12)/p+
    1;
    UHGFPMUGEQINGV-UHFFFAOYSA-O    		 NC(=[NH2+])c1ccc2nc[nH]c2c1; c1cc2c(cc1C
    (=[NH2+])N)[nH]cn2; n2c1ccc(cc1nc2)\C(=[
    NH2+])N    		 5-AMIDINO-BENZIMIDAZOLE
    13435
    ABJ
    CHEMBL1230790
    DB07335    		 2 C14 H15 N5 O InChI=1S/C14H15N5O/c1-8(2
    )19-14-11(13(15)16-7-17-1
    4)12(18-19)9-4-3-5-10(20)
    6-9/h3-8,20H,1-2H3,(H2,15
    ,16,17);
    MWYBBCLGEHZSCP-UHFFFAOYSA-N    		 CC(C)n1c2c(c(n1)c3cccc(c3)O)c(ncn2)N; CC
    (C)n1nc(c2cccc(O)c2)c3c(N)ncnc13; n1c(c2
    c(nc1)n(nc2c3cccc(O)c3)C(C)C)N    		 3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL
    13436
    ABK    		 0 C5 H7 F2 N O3 InChI=1/C5H7F2NO3/c6-3(7)
    1-2(8)4(9)5(10)11/h2-3H,1
    ,8H2,(H,10,11)/t2-/m0/s1/
    f/h10H;
    SIDURDZMYAFRSX-YGDXHSIUDQ    		 C([C@@H](C(=O)C(=O)O)N)C(F)F; O=C(C(=O)O
    )C(N)CC(F)F; N[C@@H](CC(F)F)C(=O)C(O)=O;
    C(C(C(=O)C(=O)O)N)C(F)F; N[CH](CC(F)F)C
    (=O)C(O)=O    		 3-AMINO-5,5-DI-FLUORO-2-KETO-PENTAN-1-OIC ACID
    13437
    ABL
    DB04096
    ZINC000015787448    		 6 C12 H21 N O10 InChI=1S/C12H21NO10/c14-1
    -3-10(7(18)8(19)11(21)13-
    3)23-12-9(20)6(17)5(16)4(
    2-15)22-12/h3-10,12,14-20
    H,1-2H2,(H,13,21)/t3-,4-,
    5-,6+,7-,8-,9-,10-,12+/m1
    /s1;
    WXSNJJDPPISYEF-ZNLUKOTNSA-N    		 O=C2NC(C(OC1OC(C(O)C(O)C1O)CO)C(O)C2O)CO
    ; C([C@@H]1[C@H]([C@@H]([C@H](C(=O)N1)O)
    O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO
    )O)O)O)O; OC[C@H]1NC(=O)[C@H](O)[C@@H](O
    )[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]
    (O)[C@H]2O; C(C1C(C(C(C(=O)N1)O)O)OC2C(C
    (C(C(O2)CO)O)O)O)O; OC[CH]1NC(=O)[CH](O)
    [CH](O)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O
    )[CH]2O    		 (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl beta-D-glucopyranoside;
    5-amino-5-deoxy-cellobiono-1,5-lactam;
    (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl beta-D-glucoside;
    (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl D-glucoside;
    (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl glucoside
    13438
    ABM
    DB02798
    ZINC000003914599    		 4 C11 H16 N5 O6 P InChI=1S/C11H16N5O6P/c1-2
    3(19,20)21-2-5-7(17)8(18)
    11(22-5)16-4-15-6-9(12)13
    -3-14-10(6)16/h3-5,7-8,11
    ,17-18H,2H2,1H3,(H,19,20)
    (H2,12,13,14)/t5-,7-,8-,1
    1-/m1/s1;
    PXSSQXBLDTZHLF-IOSLPCCCSA-N    		 C[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@
    H]1O)n2cnc3c(N)ncnc23; O=P(O)(OCC3OC(n2c
    nc1c(ncnc12)N)C(O)C3O)C; C[P](O)(=O)OC[C
    H]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23;
    CP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)
    O; C[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@
    H](O1)n2cnc3c2ncnc3N)O)O    		 METHYL PHOSPHONIC ACID ADENOSINE ESTER;
    ALPHA-METHYLENE ADENOSINE MONOPHOSPHATE
    13439
    ABN
    CHEMBL522
    DB02464
    ZINC000006096244    		 36 C7 H9 N InChI=1S/C7H9N/c8-6-7-4-2
    -1-3-5-7/h1-5H,6,8H2;
    WGQKYBSKWIADBV-UHFFFAOYSA-N    		 c1ccc(cc1)CN; NCc1ccccc1 BENZYLAMINE
    13440
    ABO
    DB07336
    ZINC000014961815    		 1 C21 H16 N4 O2 InChI=1S/C21H16N4O2/c1-27
    -19-11-13(7-9-18(19)26)12
    -6-8-14-17(10-12)24-25-20
    (14)21-22-15-4-2-3-5-16(1
    5)23-21/h2-11,26H,1H3,(H,
    22,23)(H,24,25);
    GYPHGCGOSZJXOT-UHFFFAOYSA-N    		 Oc5ccc(c1ccc2c(c1)nnc2c3nc4ccccc4n3)cc5O
    C; COc1cc(ccc1O)c2ccc3c(c2)[nH]nc3c4[nH]
    c5ccccc5n4; COc1cc(ccc1O)c2ccc3c([nH]nc3
    c4[nH]c5ccccc5n4)c2    		 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL
    13441
    ABP
    CHEMBL1230795
    DB04554
    ZINC000013548110    		 1 C10 H14 Br N5 O10 P2 InChI=1S/C10H14BrN5O10P2/
    c11-10-15-4-7(12)13-2-14-
    8(4)16(10)9-6(18)5(17)3(2
    5-9)1-24-28(22,23)26-27(1
    9,20)21/h2-3,5-6,9,17-18H
    ,1H2,(H,22,23)(H2,12,13,1
    4)(H2,19,20,21)/t3-,5-,6-
    ,9-/m1/s1;
    KVVVTFSHHQCHNZ-UUOKFMHZSA-N    		 Nc1ncnc2n([CH]3O[CH](CO[P](O)(=O)O[P](O)
    (O)=O)[CH](O)[CH]3O)c(Br)nc12; c1nc(c2c(
    n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O
    3)CO[P@@](=O)(O)OP(=O)(O)O)O)O)N; Nc1ncn
    c2n([C@@H]3O[C@H](CO[P@](O)(=O)O[P](O)(O
    )=O)[C@@H](O)[C@H]3O)c(Br)nc12; c1nc(c2c
    (n1)n(c(n2)Br)C3C(C(C(O3)COP(=O)(O)OP(=O
    )(O)O)O)O)N; O=P(O)(O)OP(=O)(O)OCC3OC(n2
    c(Br)nc1c(ncnc12)N)C(O)C3O    		 8-BROMOADENOSINE-5'-DIPHOSPHATE
    13442
    ABQ
    CHEMBL1938415
    ZINC000073223440    		 1 C24 H24 F N7 O2 InChI=1S/C24H24FN7O2/c1-1
    3(2)32-9-16(21-23(26)28-1
    2-29-24(21)32)22(33)18-7-
    27-8-20(30-18)31-19-11-34
    -10-17(19)14-3-5-15(25)6-
    4-14/h3-9,12-13,17,19H,10
    -11H2,1-2H3,(H,30,31)(H2,
    26,28,29)/t17-,19-/m1/s1;
    YXZBQCQAYNRRFP-IEBWSBKVSA-N    		 CC(C)n1cc(c2c1ncnc2N)C(=O)c3cncc(n3)NC4C
    OCC4c5ccc(cc5)F; Fc1ccc(cc1)C5COCC5Nc4nc
    (C(=O)c3c2c(ncnc2n(c3)C(C)C)N)cnc4; CC(C
    )n1cc(C(=O)c2cncc(N[CH]3COC[CH]3c4ccc(F)
    cc4)n2)c5c(N)ncnc15; CC(C)n1cc(C(=O)c2cn
    cc(N[C@@H]3COC[C@@H]3c4ccc(F)cc4)n2)c5c(
    N)ncnc15; CC(C)n1cc(c2c1ncnc2N)C(=O)c3cn
    cc(n3)N[C@@H]4COC[C@@H]4c5ccc(cc5)F    		 [4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[(3S,4R)-4-(4-fluorophenyl)tetrahydrofuran-3-yl]amino}pyrazin-2-yl)methanone
    13443
    ABR
    ZINC000058660404    		 0 C18 H22 N5 O7 P InChI=1S/C18H22N5O7P/c24-
    12-6-15(30-14(12)8-29-31(
    26,27)28)23-10-22-16-17(2
    0-9-21-18(16)23)19-7-13(2
    5)11-4-2-1-3-5-11/h1-5,9-
    10,12-15,24-25H,6-8H2,(H,
    19,20,21)(H2,26,27,28)/t1
    2-,13-,14+,15+/m0/s1;
    XQQQZMWASYSYAT-BYNSBNAKSA-N    		 c1ccc(cc1)[C@H](CNc2c3c(ncn2)n(cn3)[C@H]
    4C[C@@H]([C@H](O4)COP(=O)(O)O)O)O; O[CH]
    1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(NC[CH
    ](O)c4ccccc4)ncnc23; O=P(O)(O)OCC4OC(n2c
    nc1c(ncnc12)NCC(O)c3ccccc3)CC4O; O[C@H]1
    C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(NC
    [C@H](O)c4ccccc4)ncnc23; c1ccc(cc1)C(CNc
    2c3c(ncn2)n(cn3)C4CC(C(O4)COP(=O)(O)O)O)
    O    		 (R)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
    13444
    ABS
    ZINC000058626911    		 0 C18 H22 N5 O7 P InChI=1S/C18H22N5O7P/c24-
    12-6-15(30-14(12)8-29-31(
    26,27)28)23-10-22-16-17(2
    0-9-21-18(16)23)19-7-13(2
    5)11-4-2-1-3-5-11/h1-5,9-
    10,12-15,24-25H,6-8H2,(H,
    19,20,21)(H2,26,27,28)/t1
    2-,13+,14+,15+/m0/s1;
    XQQQZMWASYSYAT-GBJTYRQASA-N    		 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2c
    nc3c(NC[C@@H](O)c4ccccc4)ncnc23; c1ccc(c
    c1)[C@@H](CNc2c3c(ncn2)n(cn3)[C@H]4C[C@@
    H]([C@H](O4)COP(=O)(O)O)O)O; O[CH]1C[CH]
    (O[CH]1CO[P](O)(O)=O)n2cnc3c(NC[CH](O)c4
    ccccc4)ncnc23; O=P(O)(O)OCC4OC(n2cnc1c(n
    cnc12)NCC(O)c3ccccc3)CC4O; c1ccc(cc1)C(C
    Nc2c3c(ncn2)n(cn3)C4CC(C(O4)COP(=O)(O)O)
    O)O    		 (S)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
    13445
    ABT
    ZINC000263621298    		 2 C10 H17 B N5 O12 P3 InChI=1S/C10H17BN5O12P3/c
    1-5-3-16(10(18)13-9(5)17)
    8-2-6(14-15-12)7(26-8)4-2
    5-29(11,19)27-31(23,24)28
    -30(20,21)22/h3,6-8,11,19
    H,2,4H2,1H3,(H,23,24)(H,1
    3,17,18)(H2,20,21,22)/t6-
    ,7+,8+,29+/m0/s1;
    YRFDNFJEDDBNDW-NYNRLPRQSA-N    		 CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](C
    O[P@](O)(=B)O[P](O)(=O)O[P](O)(O)=O)O2)C
    (=O)NC1=O; B=P(O)(OC[C@@H]1[C@H](C[C@@H]
    (O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])O[P@]
    (=O)(O)OP(=O)(O)O; CC1=CN([CH]2C[CH](N=[
    N+]=[N-])[CH](CO[P](O)(=B)O[P](O)(=O)O[P
    ](O)(O)=O)O2)C(=O)NC1=O; O=P(O)(O)OP(=O)
    (O)OP(=B)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)
    CC2\N=[N+]=[N-]; B=P(O)(OCC1C(CC(O1)N2C=
    C(C(=O)NC2=O)C)N=[N+]=[N-])OP(=O)(O)OP(=
    O)(O)O    		 3'-AZIDO-3'-DEOXY-THYMIDINE-5'-ALPHA BORANO TRIPHOSPHATE
    13446
    ABU
    CHEMBL96
    DB02530
    ZINC000001532620    		 343 C4 H9 N O2 InChI=1S/C4H9NO2/c5-3-1-2
    -4(6)7/h1-3,5H2,(H,6,7);
    BTCSSZJGUNDROE-UHFFFAOYSA-N    		 NCCCC(O)=O; O=C(O)CCCN; C(CC(=O)O)CN GAMMA-AMINO-BUTANOIC ACID;
    GAMMA(AMINO)-BUTYRIC ACID
    13447
    ABV
    CHEMBL329785
    ZINC000006476824    		 10 C7 H6 N2 S InChI=1S/C7H6N2S/c8-7-9-5
    -3-1-2-4-6(5)10-7/h1-4H,(
    H2,8,9);
    UHGULLIUJBCTEF-UHFFFAOYSA-N    		 c1ccc2c(c1)nc(s2)N; Nc1sc2ccccc2n1; n1c2
    ccccc2sc1N    		 1,3-benzothiazol-2-amine;
    2-Aminobenzothiazole
    13448
    ABW
    CHEMBL183817
    DB03257
    ZINC000005962783    		 1 C14 H23 N O6 InChI=1S/C14H23NO6/c1-7(2
    )5-10(15-8(3)16)12-9(14(1
    9)20-4)6-11(21-12)13(17)1
    8/h7,9-12H,5-6H2,1-4H3,(H
    ,15,16)(H,17,18)/t9-,10+,
    11-,12-/m1/s1;
    MUJPWSPVNZGJOW-WRWGMCAJSA-N    		 COC(=O)[CH]1C[CH](O[CH]1[CH](CC(C)C)NC(C
    )=O)C(O)=O; COC(=O)[C@@H]1C[C@@H](O[C@H]
    1[C@H](CC(C)C)NC(C)=O)C(O)=O; CC(C)CC(C1
    C(CC(O1)C(=O)O)C(=O)OC)NC(=O)C; CC(C)C[C
    @@H]([C@H]1[C@@H](C[C@@H](O1)C(=O)O)C(=O
    )OC)NC(=O)C; O=C(NC(C1OC(C(=O)O)CC1C(=O)
    OC)CC(C)C)C    		 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-2,5-ANHYDRO-3,4-DIDEOXY-4-(METHOXYCARBONYL)PENTONIC ACID
    13449
    ABX
    CHEMBL369125
    ZINC000005962782    		 1 C14 H24 N2 O5 InChI=1S/C14H24N2O5/c1-7(
    2)5-10(15-8(3)17)12-9(14(
    20)21-4)6-11(16-12)13(18)
    19/h7,9-12,16H,5-6H2,1-4H
    3,(H,15,17)(H,18,19)/t9-,
    10+,11-,12-/m1/s1;
    OXAVBPLKPVSWSQ-WRWGMCAJSA-N    		 CC(C)CC(C1C(CC(N1)C(=O)O)C(=O)OC)NC(=O)C
    ; COC(=O)[C@@H]1C[C@@H](N[C@H]1[C@H](CC(
    C)C)NC(C)=O)C(O)=O; O=C(NC(C1NC(C(=O)O)C
    C1C(=O)OC)CC(C)C)C; CC(C)C[C@@H]([C@H]1[
    C@@H](C[C@@H](N1)C(=O)O)C(=O)OC)NC(=O)C;
    COC(=O)[CH]1C[CH](N[CH]1[CH](CC(C)C)NC(
    C)=O)C(O)=O    		 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-4-(METHOXYCARBONYL)PROLINE
    13450
    ABY
    DB02943
    ZINC000006484319    		 8 C17 H25 N3 O5 S InChI=1S/C17H25N3O5S/c1-2
    5-13-6-4-12(5-7-13)10-26-
    11-14(17(24)19-9-16(22)23
    )20-15(21)3-2-8-18/h4-7,1
    4H,2-3,8-11,18H2,1H3,(H,1
    9,24)(H,20,21)(H,22,23)/t
    14-/m0/s1;
    OMOPDEZZBQHMGS-AWEZNQCLSA-N    		 COc1ccc(CSC[CH](NC(=O)CCCN)C(=O)NCC(O)=O
    )cc1; COc1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC(
    =O)CCCN; COc1ccc(CSC[C@H](NC(=O)CCCN)C(=
    O)NCC(O)=O)cc1; COc1ccc(cc1)CSC[C@@H](C(
    =O)NCC(=O)O)NC(=O)CCCN; O=C(O)CNC(=O)C(N
    C(=O)CCCN)CSCc1ccc(OC)cc1    		 N-(4-AMINOBUTANOYL)-S-(4-METHOXYBENZYL)-L-CYSTEINYLGLYCINE
    13451
    ABZ
    CHEMBL313405
    DB07337
    ZINC000003605954    		 1 C19 H14 Cl N7 InChI=1S/C19H14ClN7/c20-1
    5-5-6-16-13(7-8-23-16)14(
    15)9-17-25-18(22)27-19(26
    -17)24-12-3-1-11(10-21)2-
    4-12/h1-8,23H,9H2,(H3,22,
    24,25,26,27);
    SOKOHDQTKSROQZ-UHFFFAOYSA-N    		 c1cc(ccc1C#N)Nc2nc(nc(n2)N)Cc3c4cc[nH]c4
    ccc3Cl; Nc1nc(Cc2c(Cl)ccc3[nH]ccc23)nc(N
    c4ccc(cc4)C#N)n1; N#Cc1ccc(cc1)Nc2nc(nc(
    n2)Cc3c(Cl)ccc4c3ccn4)N    		 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE
    13452
    AC0
    CHEMBL274467
    DB04619
    ZINC000000896628    		 5 C8 H8 O InChI=1S/C8H8O/c1-7(9)8-5
    -3-2-4-6-8/h2-6H,1H3;
    KWOLFJPFCHCOCG-UHFFFAOYSA-N    		 O=C(c1ccccc1)C; CC(=O)c1ccccc1 1-PHENYLETHANONE;
    ACETOPHENONE
    13453
    AC1
    DB02218
    ZINC000058638973    		 194 C13 H23 N O8 InChI=1S/C13H23NO8/c1-4-7
    (10(18)12(20)13(21)22-4)1
    4-6-2-5(3-15)8(16)11(19)9
    (6)17/h2,4,6-21H,3H2,1H3/
    t4-,6+,7-,8-,9+,10+,11+,1
    2-,13+/m1/s1;
    RBZIIHWPZWOIDU-ZCGMLSCUSA-N    		 CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C(C2O)O)O)C
    O; C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N[CH
    ]2C=C(CO)[CH](O)[CH](O)[CH]2O; C[C@@H]1[
    C@H]([C@@H]([C@H]([C@H](O1)O)O)O)N[C@H]2
    C=C([C@H]([C@@H]([C@H]2O)O)O)CO; OC2C(NC
    1C=C(CO)C(O)C(O)C1O)C(OC(O)C2O)C; C[C@H]
    1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]
    2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O    		 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose;
    6-METHYL-5-(4,5,6-TRIHYDROXY-3-HYDROXYMETHYL-CYCLOHEX-2-ENYLAMINO)-TETRAHYDRO-PYRAN-2,3,4-TRIOL;
    4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucose;
    4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-D-glucose;
    4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-glucose
    13454
    AC2
    CHEMBL184
    DB00787
    ZINC000001530555    		 15 C8 H11 N5 O3 InChI=1S/C8H11N5O3/c9-8-1
    1-6-5(7(15)12-8)10-3-13(6
    )4-16-2-1-14/h3,14H,1-2,4
    H2,(H3,9,11,12,15);
    MKUXAQIIEYXACX-UHFFFAOYSA-N    		 c1nc2c(n1COCCO)N=C(NC2=O)N; O=C1c2ncn(c2
    N=C(N1)N)COCCO; NC1=Nc2n(COCCO)cnc2C(=O)
    N1    		 9-HYROXYETHOXYMETHYLGUANINE
    13455
    AC4    		 0 C9 H15 N4 O8 P InChI=1/C9H15N4O8P/c10-7-
    4(8(11)16)12-2-13(7)9-6(1
    5)5(14)3(21-9)1-20-22(17,
    18)19/h2-3,5-6,9,14-15H,1
    ,10H2,(H2,11,16)(H2,17,18
    ,19)/t3-,5-,6-,9-/m1/s1/f
    /h17-18H,11H2;
    NOTGFIUVDGNKRI-JBGRYKIDDP    		 c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO
    P(=O)(O)O)O)O)N)C(=O)N; NC(=O)c1ncn([CH]
    2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1N;
    O=C(c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O)N
    ; c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)
    C(=O)N; NC(=O)c1ncn([C@@H]2O[C@H](CO[P](
    O)(O)=O)[C@@H](O)[C@H]2O)c1N    		 AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE;
    AICAR
    13456
    AC5
    CHEMBL295830
    DB04620
    ZINC000000001234    		 2 C6 H11 N O2 InChI=1S/C6H11NO2/c7-6(5(
    8)9)3-1-2-4-6/h1-4,7H2,(H
    ,8,9);
    NILQLFBWTXNUOE-UHFFFAOYSA-N    		 NC1(CCCC1)C(O)=O; O=C(O)C1(N)CCCC1; C1CC
    C(C1)(C(=O)O)N    		 1-AMINOCYCLOPENTANECARBOXYLIC ACID;
    CYCLO-LEUCINE
    13457
    AC6
    CHEMBL201083
    ZINC000000330136    		 4 C8 H8 O2 InChI=1S/C8H8O2/c1-6(9)7-
    2-4-8(10)5-3-7/h2-5,10H,1
    H3;
    TXFPEBPIARQUIG-UHFFFAOYSA-N    		 CC(=O)c1ccc(O)cc1; O=C(c1ccc(O)cc1)C; CC
    (=O)c1ccc(cc1)O    		 P-HYDROXYACETOPHENONE
    13458
    AC7
    CHEMBL110610
    ZINC000026850341    		 1 C27 H26 N2 O8 InChI=1S/C27H26N2O8/c1-33
    -23(30)9-7-6-8-20(16-10-1
    8(14-28)24(34-2)21(12-16)
    26(31)36-4)17-11-19(15-29
    )25(35-3)22(13-17)27(32)3
    7-5/h8,10-13H,6-7,9H2,1-5
    H3;
    KTXLKUASBPHAEE-UHFFFAOYSA-N    		 COC(=O)CCC\C=C(/c1cc(C#N)c(OC)c(c1)C(=O)
    OC)c2cc(C#N)c(OC)c(c2)C(=O)OC; COC(=O)CC
    CC=C(c1cc(C#N)c(OC)c(c1)C(=O)OC)c2cc(C#N
    )c(OC)c(c2)C(=O)OC; COc1c(cc(cc1C(=O)OC)
    C(=CCCCC(=O)OC)c2cc(c(c(c2)C(=O)OC)OC)C#
    N)C#N    		 dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate)
    13459
    AC8
    ZINC000205359572    		 2 C21 H37 N7 O19 P4 S InChI=1S/C21H37N7O19P4S/c
    1-21(2,16(30)19(31)24-4-3
    -12(29)23-5-6-52)8-43-51(
    40,41)47-50(38,39)42-7-11
    -14(45-48(32,33)34)15(46-
    49(35,36)37)20(44-11)28-1
    0-27-13-17(22)25-9-26-18(
    13)28/h9-11,14-16,20,30,5
    2H,3-8H2,1-2H3,(H,23,29)(
    H,24,31)(H,38,39)(H,40,41
    )(H2,22,25,26)(H2,32,33,3
    4)(H2,35,36,37)/t11-,14-,
    15-,16+,20-/m1/s1;
    SAXULFDJRFDTDN-IBOSZNHHSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)OP(=O)(O)O)OP(=O)(O)O)C(C(=
    O)NCCC(=O)NCCS)O; CC(C)(CO[P](O)(=O)O[P]
    (O)(=O)OC[C@H]1O[C@H]([C@H](O[P](O)(O)=O
    )[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C
    @@H](O)C(=O)NCCC(=O)NCCS; CC(C)(CO[P](O)
    (=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O[P](O)
    (O)=O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
    )[CH](O)C(=O)NCCC(=O)NCCS; O=C(NCCS)CCNC
    (=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC
    (n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3OP(=O)(
    O)O; CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C
    @@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3
    N)OP(=O)(O)O)OP(=O)(O)O)[C@H](C(=O)NCCC(
    =O)NCCS)O    		 [(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-bis(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate
    13460
    AC9    		 0 C15 H21 Cr O6 InChI=1S/3C5H8O2.Cr/c3*1-
    4(6)3-5(2)7;/h3*3,6H,1-2H
    3;/q;;;+3/p-3/b3*4-3-;;
    JWORPXLMBPOPPU-LNTINUHCSA-K    		 CC1=CC(=O[Cr]23(O1)(OC(=CC(=O2)C)C)OC(=C
    C(=O3)C)C)C; CC(=O)C=C(C)O[Cr](OC(=CC(=O
    )C)C)OC(=CC(=O)C)C    		 TRISACETYLACETONATOCHROMIUM(III)
    13461
    ACA
    CHEMBL1046
    DB00513
    ZINC000001529425    		 31 C6 H13 N O2 InChI=1S/C6H13NO2/c7-5-3-
    1-2-4-6(8)9/h1-5,7H2,(H,8
    ,9);
    SLXKOJJOQWFEFD-UHFFFAOYSA-N    		 O=C(O)CCCCCN; C(CCC(=O)O)CCN; NCCCCCC(O)
    =O    		 6-AMINOHEXANOIC ACID;
    AMINOCAPROIC ACID
    13462
    ACB
    DB04313
    ZINC000001677332    		 1 C5 H9 N O4 InChI=1S/C5H9NO4/c1-2(4(7
    )8)3(6)5(9)10/h2-3H,6H2,1
    H3,(H,7,8)(H,9,10)/t2-,3+
    /m0/s1;
    LXRUAYBIUSUULX-STHAYSLISA-N    		 C[C@@H]([C@@H](N)C(O)=O)C(O)=O; CC(C(C(=
    O)O)N)C(=O)O; C[CH]([CH](N)C(O)=O)C(O)=O
    ; C[C@@H]([C@H](C(=O)O)N)C(=O)O; O=C(O)C
    (N)C(C(=O)O)C    		 3-METHYL-BETA-D-ASPARTIC ACID;
    (3S)-3-methyl-D-aspartic acid;
    D-METHYL ASPARTIC ACID
    13463
    ACC    		 1 C13 H24 N3 O6 S2 InChI=1S/C13H23N3O6S2/c1-
    24-6-9(13(21)22)16-11(18)
    8(5-23)15-10(17)4-2-3-7(1
    4)12(19)20/h7-9,23H,2-6,1
    4H2,1H3,(H,15,17)(H,16,18
    )(H,19,20)(H,21,22)/p+1/t
    7-,8-,9+/m0/s1;
    FTCBRKCNMSXWJP-XHNCKOQMSA-O    		 O=C(O)C(NC(=O)C(NC(=O)CCCC(C(=O)O)[NH3+]
    )CS)CSC; CSCC(C(=O)O)NC(=O)C(CS)NC(=O)CC
    CC(C(=O)O)[NH3+]; CSC[CH](NC(=O)[CH](CS)
    NC(=O)CCC[CH]([NH3+])C(O)=O)C(O)=O; CSC[
    C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3
    +])C(O)=O)C(O)=O; CSC[C@H](C(=O)O)NC(=O)
    [C@H](CS)NC(=O)CCC[C@@H](C(=O)O)[NH3+]    		 N-[N-[2-AMINO-6-OXO-HEXANOIC ACID-6-YL]CYSTEINYL]-S-METHYLCYSTEINE
    13464
    ACD
    CHEMBL15594
    DB04557
    ZINC000004474696    		 71 C20 H32 O2 InChI=1S/C20H32O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-19-20(21)22
    /h6-7,9-10,12-13,15-16H,2
    -5,8,11,14,17-19H2,1H3,(H
    ,21,22)/b7-6-,10-9-,13-12
    -,16-15-;
    YZXBAPSDXZZRGB-DOFZRALJSA-N    		 CCCCC/C=C\C\C=C/C/C=C\C\C=C/CCCC(O)=O; O
    =C(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC; CC
    CCCC=CCC=CCC=CCC=CCCCC(=O)O; CCCCC\C=C/C
    \C=C/C\C=C/C\C=C/CCCC(=O)O; CCCCCC=CCC=C
    CC=CCC=CCCCC(O)=O    		 ARACHIDONIC ACID
    13465
    ACE
    CHEMBL170365    		 1 C2 H4 O InChI=1S/C2H4O/c1-2-3/h2H
    ,1H3;
    IKHGUXGNUITLKF-UHFFFAOYSA-N    		 CC=O; O=CC ACETYL GROUP
    13466
    ACF
    CHEMBL1230804
    ZINC000024802898    		 1 C18 H24 Cl N3 O4 InChI=1S/C18H24ClN3O4/c19
    -14-5-3-11(18(24)25)8-16(
    14)26-10-12-4-6-15(21-12)
    17(23)22-7-1-2-13(22)9-20
    /h3,5,8,12-13,15,21H,1-2,
    4,6-7,9-10,20H2,(H,24,25)
    /t12-,13+,15+/m1/s1;
    DUMYZIXJYDQLTO-IPYPFGDCSA-N    		 O=C(O)c3cc(OCC2NC(C(=O)N1C(CN)CCC1)CC2)c
    (Cl)cc3; c1cc(c(cc1C(=O)O)OCC2CCC(N2)C(=
    O)N3CCCC3CN)Cl; c1cc(c(cc1C(=O)O)OC[C@H]
    2CC[C@H](N2)C(=O)N3CCC[C@H]3CN)Cl; NC[CH
    ]1CCCN1C(=O)[CH]2CC[CH](COc3cc(ccc3Cl)C(
    O)=O)N2; NC[C@@H]1CCCN1C(=O)[C@@H]2CC[C@
    H](COc3cc(ccc3Cl)C(O)=O)N2    		 3-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-4-CHLOROBENZOIC ACID
    13467
    ACG
    DB04439
    ZINC000263620958    		 2 C31 H53 N O22 InChI=1S/C31H53NO22/c1-7-
    13(32-10-3-9(4-33)25(18(4
    0)15(10)37)52-30-23(45)17
    (39)14(36)8(2)49-30)16(38
    )22(44)29(48-7)53-27-12(6
    -35)51-31(24(46)20(27)42)
    54-26-11(5-34)50-28(47)21
    (43)19(26)41/h3,7-8,10-47
    H,4-6H2,1-2H3/t7-,8-,10+,
    11-,12-,13-,14-,15+,16+,1
    7+,18-,19-,20-,21-,22-,23
    -,24-,25-,26-,27-,28+,29-
    ,30-,31-/m1/s1;
    QWNATFSCUHKKDP-WYKVUHPSSA-N    		 C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](N[C
    H]3[CH](C)O[CH](O[CH]4[CH](O)[CH](O)[CH]
    (O[CH]4CO)O[CH]5[CH](O)[CH](O)[CH](O)O[C
    H]5CO)[CH](O)[CH]3O)C=C2CO)[CH](O)[CH](O
    )[CH]1O; C[C@@H]1[C@H]([C@@H]([C@H]([C@H
    ](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2
    O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O
    )O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([
    C@H]4O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@
    H](O5)C)O)O)O)CO; C[C@H]1O[C@H](O[C@H]2[
    C@H](O)[C@@H](O)[C@@H](N[C@@H]3[C@@H](C)
    O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C
    @@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@@H](O
    )O[C@@H]5CO)[C@H](O)[C@H]3O)C=C2CO)[C@H]
    (O)[C@@H](O)[C@@H]1O; CC1C(C(C(C(O1)OC2C
    (OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)
    NC4C=C(C(C(C4O)O)OC5C(C(C(C(O5)C)O)O)O)C
    O; O(C1C(OC(O)C(O)C1O)CO)C5OC(C(OC4OC(C)
    C(NC3C=C(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C3
    O)C(O)C4O)C(O)C5O)CO    		 MODIFIED ACARBOSE PENTASACCHARIDE
    13468
    ACH
    CHEMBL667
    DB03128
    ZINC000003079336    		 93 C7 H16 N O2 InChI=1S/C7H16NO2/c1-7(9)
    10-6-5-8(2,3)4/h5-6H2,1-4
    H3/q+1;
    OIPILFWXSMYKGL-UHFFFAOYSA-N    		 O=C(OCC[N+](C)(C)C)C; CC(=O)OCC[N+](C)(C
    )C    		 ACETYLCHOLINE
    13469
    ACI
    CHEMBL1230806
    DB02120
    ZINC000005413017    		 23 C7 H13 N O4 InChI=1S/C7H13NO4/c8-4-1-
    3(2-9)5(10)7(12)6(4)11/h1
    ,4-7,9-12H,2,8H2/t4-,5+,6
    -,7-/m0/s1;
    XPHOBMULWMGEBA-VZFHVOOUSA-N    		 C1=C([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)CO
    ; C1=C(C(C(C(C1N)O)O)O)CO; N[C@H]1C=C(CO
    )[C@@H](O)[C@H](O)[C@H]1O; N[CH]1C=C(CO)
    [CH](O)[CH](O)[CH]1O; OC1C(N)C=C(C(O)C1O
    )CO    		 6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL
    13470
    ACJ
    CHEMBL222440
    DB07338
    ZINC000002032367    		 7 C14 H7 Cl F3 N O5 InChI=1S/C14H7ClF3NO5/c15
    -10-5-7(14(16,17)18)1-4-1
    2(10)24-8-2-3-11(19(22)23
    )9(6-8)13(20)21/h1-6H,(H,
    20,21);
    NUFNQYOELLVIPL-UHFFFAOYSA-N    		 OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+
    ]([O-])=O; c1cc(c(cc1C(F)(F)F)Cl)Oc2ccc(
    c(c2)C(=O)O)[N+](=O)[O-]; Clc2cc(ccc2Oc1
    cc(C(=O)O)c([N+]([O-])=O)cc1)C(F)(F)F    		 5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-NITROBENZOIC ACID
    13471
    ACK
    ZINC000001564775    		 14 C10 H12 N5 O6 P InChI=1S/C10H12N5O6P/c11-
    8-5-9(13-2-12-8)15(3-14-5
    )10-7-6(4(1-16)19-10)20-2
    2(17,18)21-7/h2-4,6-7,10,
    16H,1H2,(H,17,18)(H2,11,1
    2,13)/t4-,6-,7-,10-/m1/s1;
    KMYWVDDIPVNLME-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C4C(C(O3)CO)OP(=O)(O
    4)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@
    @H]([C@H](O3)CO)OP(=O)(O4)O)N; Nc1ncnc2n
    (cnc12)[CH]3O[CH](CO)[CH]4O[P](O)(=O)O[C
    H]34; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[
    C@H]4O[P](O)(=O)O[C@@H]34    		 2',3'- cyclic AMP
    13472
    ACL    		 0 C7 H15 Cl N4 O InChI=1S/C7H15ClN4O/c8-4-
    6(13)5(9)2-1-3-12-7(10)11
    /h5H,1-4,9H2,(H4,10,11,12
    )/t5-/m0/s1;
    VNDNKFJKUBLYQB-YFKPBYRVSA-N    		 C(CC(C(=O)CCl)N)CNC(=N)N; N[CH](CCCNC(N)
    =N)C(=O)CCl; N[C@@H](CCCNC(N)=N)C(=O)CCl
    ; ClCC(=O)C(N)CCCNC(=[N@H])N; C(C[C@@H](
    C(=O)CCl)N)CNC(=N)N    		 DEOXY-CHLOROMETHYL-ARGININE
    13473
    ACM
    CHEMBL16081
    DB02736
    ZINC000008034818    		 4 C2 H5 N O InChI=1S/C2H5NO/c1-2(3)4/
    h1H3,(H2,3,4);
    DLFVBJFMPXGRIB-UHFFFAOYSA-N    		 O=C(N)C; CC(N)=O; CC(=O)N ACETAMIDE
    13474
    ACN
    CHEMBL14253
    ZINC000000895111    		 20 C3 H6 O InChI=1S/C3H6O/c1-3(2)4/h
    1-2H3;
    CSCPPACGZOOCGX-UHFFFAOYSA-N    		 CC(C)=O; O=C(C)C; CC(=O)C ACETONE
    13475
    ACO
    CHEMBL1230809
    ZINC000008551095    		 816 C23 H38 N7 O17 P3 S InChI=1S/C23H38N7O17P3S/c
    1-12(31)51-7-6-25-14(32)4
    -5-26-21(35)18(34)23(2,3)
    9-44-50(41,42)47-49(39,40
    )43-8-13-17(46-48(36,37)3
    8)16(33)22(45-13)30-11-29
    -15-19(24)27-10-28-20(15)
    30/h10-11,13,16-18,22,33-
    34H,4-9H2,1-3H3,(H,25,32)
    (H,26,35)(H,39,40)(H,41,4
    2)(H2,24,27,28)(H2,36,37,
    38)/t13-,16-,17-,18+,22-/
    m1/s1;
    ZSLZBFCDCINBPY-ZSJPKINUSA-N    		 CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[
    P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C
    @H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)
    O)O; CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)
    (C)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C
    @H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(
    N)ncnc23; O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(
    C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc
    12)N)C(O)C3OP(=O)(O)O)C; CC(=O)SCCNC(=O)
    CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O
    )(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)
    =O)n2cnc3c(N)ncnc23; CC(=O)SCCNC(=O)CCNC
    (=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(
    C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O    		 ACETYL COENZYME *A
    13476
    ACP
    CHEMBL133463
    DB03909
    ZINC000008295124    		 704 C11 H18 N5 O12 P3 InChI=1S/C11H18N5O12P3/c1
    2-9-6-10(14-2-13-9)16(3-1
    5-6)11-8(18)7(17)5(27-11)
    1-26-31(24,25)28-30(22,23
    )4-29(19,20)21/h2-3,5,7-8
    ,11,17-18H,1,4H2,(H,22,23
    )(H,24,25)(H2,12,13,14)(H
    2,19,20,21)/t5-,7-,8-,11-
    /m1/s1;
    UFZTZBNSLXELAL-IOSLPCCCSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O; O=
    P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(
    ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)C3C(
    C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O
    )N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O
    )(O)O)O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[
    C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)
    =O)[C@@H](O)[C@H]3O    		 PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
    ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
    13477
    ACQ
    DB03755
    ZINC000048015934    		 1 C11 H19 N5 O15 P4 InChI=1S/C11H19N5O15P4/c1
    2-9-6-10(14-2-13-9)16(3-1
    5-6)11-8(18)7(17)5(29-11)
    1-28-35(26,27)31-33(21,22
    )4-32(19,20)30-34(23,24)2
    5/h2-3,5,7-8,11,17-18H,1,
    4H2,(H,19,20)(H,21,22)(H,
    26,27)(H2,12,13,14)(H2,23
    ,24,25)/t5-,7-,8-,11-/m1/
    s1;
    ARRGHMSEJJFDME-IOSLPCCCSA-N    		 O=P(O)(O)OP(=O)(O)CP(=O)(O)OP(=O)(O)OCC3
    OC(n2cnc1c(ncnc12)N)C(O)C3O; c1nc(c2c(n1
    )n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O
    )(O)OP(=O)(O)O)O)O)O)N; c1nc(c2c(n1)n(cn
    2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=
    O)(O)O[P@](=O)(C[P@](=O)(O)OP(=O)(O)O)O)
    O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](
    O)(=O)O[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O
    )[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O
    [C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P@@](O)
    (=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O    		 DIPHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
    ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TETRAPHOSPHATE
    13478
    ACR    		 0 C25 H43 N O18 InChI=1S/C25H43NO18/c1-6-
    11(26-8-2-7(3-27)12(30)15
    (33)13(8)31)14(32)19(37)2
    4(40-6)43-22-10(5-29)42-2
    5(20(38)17(22)35)44-21-9(
    4-28)41-23(39)18(36)16(21
    )34/h2,6,8-39H,3-5H2,1H3/
    t6-,8+,9-,10-,11-,12-,13+
    ,14+,15+,16-,17-,18-,19-,
    20-,21-,22-,23+,24-,25-/m
    1/s1;
    XUFXOAAUWZOOIT-WVJZLWNXSA-N    		 C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C
    @H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[
    C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@
    H]1N[C@H]4C=C(CO)[C@@H](O)[C@H](O)[C@H]4
    O; CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC
    (C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)
    CO; C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)
    O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O
    [C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)
    CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4
    O)O)O)CO; C[CH]1O[CH](O[CH]2[CH](O)[CH](
    O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH]
    (O)O[CH]3CO)[CH](O)[CH](O)[CH]1N[CH]4C=C
    (CO)[CH](O)[CH](O)[CH]4O; O(C1C(OC(O)C(O
    )C1O)CO)C4OC(C(OC3OC(C)C(NC2C=C(CO)C(O)C
    (O)C2O)C(O)C3O)C(O)C4O)CO    		 ALPHA-ACARBOSE;
    1,4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-TRIHYDROXYCYCLOHEX-5,6-ENYL)AMINO)FRUCTOSE
    13479
    ACS
    DB03004
    ZINC000033774367    		 1 C13 H21 N3 O7 S2 InChI=1S/C13H21N3O7S2/c1-
    25(23)5-7(13(21)22)16-10(
    18)9(11(16)24)15-8(17)4-2
    -3-6(14)12(19)20/h6-7,9,1
    1,24H,2-5,14H2,1H3,(H,15,
    17)(H,19,20)(H,21,22)/t6-
    ,7+,9+,11+,25-/m0/s1;
    UFLVUEXXBDLOEJ-QUNHDKFLSA-N    		 O=S(CC(C(=O)O)N1C(=O)C(NC(=O)CCCC(C(=O)O
    )N)C1S)C; CS(=O)CC(C(=O)O)N1C(C(C1=O)NC(
    =O)CCCC(C(=O)O)N)S; C[S@](=O)C[C@H](C(=O
    )O)N1[C@@H]([C@@H](C1=O)NC(=O)CCC[C@@H](
    C(=O)O)N)S; C[S@](=O)C[C@@H](N1[C@H](S)[
    C@H](NC(=O)CCC[C@H](N)C(O)=O)C1=O)C(O)=O
    ; C[S](=O)C[CH](N1[CH](S)[CH](NC(=O)CCC[
    CH](N)C(O)=O)C1=O)C(O)=O    		 1-[(1S)-CARBOXY-2-(METHYLSULFINYL)ETHYL]-(3R)-[(5S)-5-AMINO-5-CARBOXYPENTANAMIDO]-(4R)-SULFANYLAZETIDIN-2-ONE
    13480
    ACT
    DB14511    		 387 C2 H3 O2 InChI=1S/C2H4O2/c1-2(3)4/
    h1H3,(H,3,4)/p-1;
    QTBSBXVTEAMEQO-UHFFFAOYSA-M    		 [O-]C(=O)C; CC(=O)[O-]; CC([O-])=O ACETATE ION
    13481
    ACU    		 0 C2 H4 O InChI=1/C2H4O/c1-2-3/h2H,
    1H3;
    IKHGUXGNUITLKF-UHFFFAOYAB    		 CC=O; O=CC ACETALDEHYDE
    13482
    ACV
    CHEMBL70421
    DB02025
    ZINC000003873037    		 42 C14 H25 N3 O6 S InChI=1S/C14H25N3O6S/c1-7
    (2)11(14(22)23)17-12(19)9
    (6-24)16-10(18)5-3-4-8(15
    )13(20)21/h7-9,11,24H,3-6
    ,15H2,1-2H3,(H,16,18)(H,1
    7,19)(H,20,21)(H,22,23)/t
    8-,9-,11+/m0/s1;
    BYEIJZFKOAXBBV-ATZCPNFKSA-N    		 O=C(NC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)
    N)CS; CC(C)[C@H](C(=O)O)NC(=O)[C@H](CS)N
    C(=O)CCC[C@@H](C(=O)O)N; CC(C)[CH](NC(=O
    )[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O;
    CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H
    ](N)C(O)=O)C(O)=O; CC(C)C(C(=O)O)NC(=O)C
    (CS)NC(=O)CCCC(C(=O)O)N    		 L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE
    13483
    ACW
    ZINC000016052188    		 1 C15 H25 N3 O6 S InChI=1S/C15H25N3O6S/c1-1
    5(5-6-15)11(14(23)24)18-1
    2(20)9(7-25)17-10(19)4-2-
    3-8(16)13(21)22/h8-9,11,2
    5H,2-7,16H2,1H3,(H,17,19)
    (H,18,20)(H,21,22)(H,23,2
    4)/t8-,9-,11-/m0/s1;
    RSWNRYJZSUJOPA-QXEWZRGKSA-N    		 CC1(CC1)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=
    O)CCC[C@@H](C(=O)O)N; CC1(CC1)C(C(=O)O)N
    C(=O)C(CS)NC(=O)CCCC(C(=O)O)N; CC1(CC1)[
    C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(
    O)=O)C(O)=O; O=C(NC(C(=O)O)C1(C)CC1)C(NC
    (=O)CCCC(C(=O)O)N)CS; CC1(CC1)[CH](NC(=O
    )[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O    		 D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-B-METHYL-D-CYCLOPROPYLGLYCINE
    13484
    ACX    		 0 C36 H60 O30 InChI=1S/C36H60O30/c37-1-
    7-25-13(43)19(49)31(55-7)
    62-26-8(2-38)57-33(21(51)
    15(26)45)64-28-10(4-40)59
    -35(23(53)17(28)47)66-30-
    12(6-42)60-36(24(54)18(30
    )48)65-29-11(5-41)58-34(2
    2(52)16(29)46)63-27-9(3-3
    9)56-32(61-25)20(50)14(27
    )44/h7-54H,1-6H2/t7-,8-,9
    -,10-,11-,12-,13-,14-,15-
    ,16-,17-,18-,19-,20-,21-,
    22-,23-,24-,25-,26-,27-,2
    8-,29-,30-,31-,32-,33-,34
    -,35-,36-/m1/s1;
    HFHDHCJBZVLPGP-RWMJIURBSA-N    		 C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[
    C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C
    @@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@
    @H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@
    H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H
    ]7[C@H](O[C@H](O2)[C@@H]([C@H]7O)O)CO)CO
    )CO)CO)CO)O)O)O; O1C7C(O)C(O)C(OC6C(O)C(
    O)C(OC5C(O)C(O)C(OC4C(O)C(O)C(OC3C(O)C(O
    )C(OC2C(OC1C(O)C2O)CO)OC3CO)OC4CO)OC5CO)
    OC6CO)OC7CO; C(C1C2C(C(C(O1)OC3C(OC(C(C3
    O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C
    (OC(C(C6O)O)OC7C(OC(O2)C(C7O)O)CO)CO)CO)
    CO)CO)O)O)O; OC[CH]1O[CH]2O[CH]3[CH](O)[
    CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)
    [CH](O[CH]4CO)O[CH]5[CH](O)[CH](O)[CH](O
    [CH]5CO)O[CH]6[CH](O)[CH](O)[CH](O[CH]6C
    O)O[CH]7[CH](O)[CH](O)[CH](O[CH]7CO)O[CH
    ]1[CH](O)[CH]2O; OC[C@H]1O[C@@H]2O[C@H]3
    [C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]
    4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H
    ]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@
    H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)O[C
    @H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]7CO)O[
    C@H]1[C@H](O)[C@H]2O    		 ALPHA-CYCLODEXTRIN (CYCLOHEXA-AMYLOSE)
    13485
    ACY
    CHEMBL539
    DB03166
    ZINC000005224164    		 2 C2 H4 O2 InChI=1S/C2H4O2/c1-2(3)4/
    h1H3,(H,3,4);
    QTBSBXVTEAMEQO-UHFFFAOYSA-N    		 CC(O)=O; CC(=O)O; O=C(O)C ACETIC ACID
    13486
    ACZ
    DB02725    		 2 C10 H16 N2 O2 InChI=1S/C10H16N2O2/c11-8
    -4-1-7(2-5-8)3-6-9(12)10(
    13)14/h1-2,4-5,7-9H,3,6,1
    1-12H2,(H,13,14)/t7-,8?,9
    -/m0/s1;
    LAJWZJCOWPUSOA-SMOXQLQSSA-N    		 C1=CC(C=CC1CCC(C(=O)O)N)N; N[C@@H](CC[C@
    @H]1C=C[C@@H](N)C=C1)C(O)=O; O=C(O)C(N)C
    CC1C=CC(N)C=C1; C1=CC(C=CC1CC[C@@H](C(=O
    )O)N)N; N[CH](CC[CH]1C=C[CH](N)C=C1)C(O)
    =O    		 CIS-AMICLENOMYCIN;
    2-AMINO-4-(4-AMINO-CYCLOHEXA-2,5-DIENYL)-BUTYRIC ACID
    13487
    AD1
    DB07339
    ZINC000001600115    		 2 C9 H9 N O3 InChI=1S/C9H9NO3/c1-10-4-
    9(13)5-2-7(11)8(12)3-6(5)
    10/h2-3,9,13H,4H2,1H3/t9-
    /m1/s1;
    RPHLQSHHTJORHI-SECBINFHSA-N    		 CN1CC(C2=CC(=O)C(=O)C=C21)O; O=C1C=C2C(=
    CC1=O)N(CC2O)C; CN1C[C@H](C2=CC(=O)C(=O)
    C=C21)O; CN1C[CH](O)C2=CC(=O)C(=O)C=C12;
    CN1C[C@@H](O)C2=CC(=O)C(=O)C=C12    		 (3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione
    13488
    AD2
    CHEMBL1230817    		 0 C10 H15 N5 O9 P2 InChI=1S/C10H15N5O9P2/c11
    -9-8-10(13-3-12-9)15(4-14
    -8)7-1-5(24-26(19,20)21)6
    (23-7)2-22-25(16,17)18/h3
    -7H,1-2H2,(H2,11,12,13)(H
    2,16,17,18)(H2,19,20,21)/
    t5-,6+,7+/m0/s1;
    GOZKRKUVKAXOEP-RRKCRQDMSA-N    		 Nc1ncnc2n(cnc12)[CH]3C[CH](O[P](O)(O)=O)
    [CH](CO[P](O)(O)=O)O3; Nc1ncnc2n(cnc12)[
    C@H]3C[C@H](O[P](O)(O)=O)[C@@H](CO[P](O)
    (O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c(ncnc12
    )N)CC3OP(=O)(O)O; c1nc(c2c(n1)n(cn2)C3CC
    (C(O3)COP(=O)(O)O)OP(=O)(O)O)N; c1nc(c2c
    (n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)
    (O)O)OP(=O)(O)O)N    		 2'-DEOXY-ADENOSINE-3'-5'-DIPHOSPHATE
    13489
    AD3
    CHEMBL202701
    DB04546
    ZINC000018193375    		 9 C11 H14 N4 O4 InChI=1S/C11H14N4O4/c12-1
    0-7-5(1-2-13-10)15(4-14-7
    )11-9(18)8(17)6(3-16)19-1
    1/h1-2,4,6,8-9,11,16-18H,
    3H2,(H2,12,13)/t6-,8-,9-,
    11-/m1/s1;
    DBZQFUNLCALWDY-PNHWDRBUSA-N    		 c1cnc(c2c1n(cn2)C3C(C(C(O3)CO)O)O)N; Nc1
    nccc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[
    C@H]3O; c1cnc(c2c1n(cn2)[C@H]3[C@@H]([C@
    @H]([C@H](O3)CO)O)O)N; n1c3c(n(c1)C2OC(C
    (O)C2O)CO)ccnc3N; Nc1nccc2n(cnc12)[CH]3O
    [CH](CO)[CH](O)[CH]3O    		 3-DEAZA-ADENOSINE
    13490
    AD4
    ZINC000150341956    		 1 C47 H75 N O14 InChI=1S/C47H75NO14/c1-11
    -13-14-20-23-27-35(51)58-
    39-37-36(31(4)38(39)59-41
    (52)30(3)12-2)40-47(56,46
    (10,55)42(53)60-40)33(29-
    45(37,9)61-32(5)49)57-34(
    50)26-24-21-18-16-15-17-1
    9-22-25-28-48-43(54)62-44
    (6,7)8/h12,33,37-40,55-56
    H,11,13-29H2,1-10H3,(H,48
    ,54)/b30-12-/t33-,37+,38-
    ,39-,40-,45-,46+,47+/m0/s
    1;
    IBTNJSDBPZIGKM-GGGDSPQJSA-N    		 CCCCCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)C(=
    C2[CH]3OC(=O)[C](C)(O)[C]3(O)[CH](C[C](C
    )(OC(C)=O)[CH]12)OC(=O)CCCCCCCCCCCNC(=O)
    OC(C)(C)C)C; CCCCCCCC(=O)O[C@@H]1[C@@H](
    OC(=O)\C(C)=C/C)C(=C2[C@@H]3OC(=O)[C@@](
    C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@
    @H]12)OC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C)C
    ; CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)
    C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCCCCCCCCCCN
    C(=O)OC(C)(C)C)(C(C(=O)O3)(C)O)O; CCCCCC
    CC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(
    =C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=
    O)C)OC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C)([C
    @](C(=O)O3)(C)O)O; O=C(OC(C)(C)C)NCCCCCC
    CCCCCC(=O)OC2CC(OC(=O)C)(C1C(=C(C(OC(=O)
    \C(=C/C)C)C1OC(=O)CCCCCCC)C)C3OC(=O)C(O)
    (C)C23O)C    		 (3S,3AR,4S,6S,6AR,7S,8S,9BS)-6-(ACETYLOXY)-3,3A-DIHYDROXY-3,6,9-TRIMETHYL-8-{[(2Z)-2-METHYLBUT-2-ENOYL]OXY}-7-(OCTANOYLOXY)-2-OXO-2,3,3A,4,5,6,6A,7,8,9B-DECAHYDROAZULENO[4,5-B]FURAN-4-YL 12-[(TERT-BUTOXYCARBONYL)AMINO]DODECANOATE;
    ((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL)
    13491
    AD5
    CHEMBL188343
    DB07340
    ZINC000003620786    		 5 C21 H27 N7 O InChI=1S/C21H27N7O/c1-2-4
    -15(5-3-1)24-20-18-19(23-
    14-22-18)26-21(27-20)25-1
    6-6-8-17(9-7-16)28-10-12-
    29-13-11-28/h6-9,14-15H,1
    -5,10-13H2,(H3,22,23,24,2
    5,26,27);
    ZFLJHSQHILSNCM-UHFFFAOYSA-N    		 C1CCC(CC1)Nc2nc(Nc3ccc(cc3)N4CCOCC4)nc5[
    nH]cnc25; c1cc(ccc1Nc2nc3c(c(n2)NC4CCCCC
    4)nc[nH]3)N5CCOCC5; n2c1ncnc1c(nc2Nc4ccc
    (N3CCOCC3)cc4)NC5CCCCC5    		 N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine;
    Reversine
    13492
    AD6
    ZINC000016052606    		 2 C11 H10 Br N3 O S InChI=1S/C11H10BrN3OS/c1-
    13-10(16)7-2-4-8(5-3-7)15
    -11-14-6-9(12)17-11/h2-6H
    ,1H3,(H,13,16)(H,14,15);
    IMMYNZJEOGNQTM-UHFFFAOYSA-N    		 CNC(=O)c1ccc(cc1)Nc2ncc(s2)Br; CNC(=O)c1
    ccc(Nc2sc(Br)cn2)cc1; O=C(NC)c2ccc(Nc1nc
    c(Br)s1)cc2    		 4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-methylbenzamide
    13493
    AD7
    DB07341
    ZINC000053683001    		 2 C20 H39 N O8 InChI=1S/C20H39NO8/c1-3-4
    -5-6-7-8-9-26-20-19(16(21
    )18(25)14(11-22)28-20)29-
    15-10-13(23)17(24)12(2)27
    -15/h12-20,22-25H,3-11,21
    H2,1-2H3/t12-,13-,14+,15-
    ,16-,17+,18-,19+,20+/m0/s
    1;
    GHTLMVRROQXELT-HTYYFBMYSA-N    		 CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](
    N)[C@H]1O[C@H]2C[C@H](O)[C@H](O)[C@H](C)
    O2; CCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C
    @H](O1)CO)O)N)O[C@H]2C[C@@H]([C@@H]([C@@
    H](O2)C)O)O; O(CCCCCCCC)C2OC(C(O)C(N)C2O
    C1OC(C)C(O)C(O)C1)CO; CCCCCCCCOC1C(C(C(C
    (O1)CO)O)N)OC2CC(C(C(O2)C)O)O; CCCCCCCCO
    [CH]1O[CH](CO)[CH](O)[CH](N)[CH]1O[CH]2C
    [CH](O)[CH](O)[CH](C)O2    		 octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside;
    2-deoxy-Fuc-3-amino-Gal-H-antigen disaccharide;
    amino-deoxy-acceptor
    13494
    AD8
    DB07342    		 2 C15 H20 N2 O InChI=1S/C15H20N2O/c18-14
    (9-17-2-1-16-10-17)15-6-1
    1-3-12(7-15)5-13(4-11)8-1
    5/h1-2,10-13H,3-9H2/t11-,
    12+,13-,15-;
    BBCQJSMDKDHVKG-BVMXXOESSA-N    		 c1cn(cn1)CC(=O)C23CC4CC(C2)CC(C4)C3; O=C
    (Cn1ccnc1)C23CC4CC(CC(C4)C2)C3; O=C(C13C
    C2CC(CC(C1)C2)C3)Cn4ccnc4    		 1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone;
    2-(1H-imidazol-1-yl)-1-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethanone
    13495
    AD9    		 14 C10 H16 N5 O13 P2 V InChI=1S/C10H15N5O10P2.2H
    2O.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-
    26(18,19)20;;;;/h2-4,6-7,
    10,16-17H,1H2,(H,21,22)(H
    2,11,12,13)(H2,18,19,20);
    2*1H2;;/q;;;;+3/p-3/t4-,6
    -,7-,10-;;;;/m1..../s1;
    XLVFTLJPBLXCED-KWIZKVQNSA-K    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)O[V](O)(O)=O)[CH](O)[CH]3O; c1
    nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(
    =O)(O)O[V](=O)(O)O)O)O)N; c1nc(c2c(n1)n(
    cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](
    =O)(O)O[P@@](=O)(O)O[V](=O)(O)O)O)O)N; O
    =[V](O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc
    1c(ncnc12)N)C(O)C3O; Nc1ncnc2n(cnc12)[C@
    @H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[V
    ](O)(O)=O)[C@@H](O)[C@H]3O    		 ADP METAVANADATE
    13496
    ADA
    DB03511
    ZINC000004228259    		 150 C6 H10 O7 InChI=1S/C6H10O7/c7-1-2(8
    )4(5(10)11)13-6(12)3(1)9/
    h1-4,6-9,12H,(H,10,11)/t1
    -,2+,3+,4-,6-/m0/s1;
    AEMOLEFTQBMNLQ-BKBMJHBISA-N    		 C1(C(C(OC(C1O)O)C(=O)O)O)O; O[CH]1O[CH](
    [CH](O)[CH](O)[CH]1O)C(O)=O; O[C@H]1O[C@
    @H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O; O=C(
    O)C1OC(O)C(O)C(O)C1O; [C@@H]1([C@H]([C@H
    ](O[C@@H]([C@@H]1O)O)C(=O)O)O)O    		 alpha-D-galactopyranuronic acid;
    alpha-D-galacturonic acid;
    D-galacturonic acid;
    galacturonic acid;
    ALPHA D-GALACTURONIC ACID
    13497
    ADB
    CHEMBL70967
    DB07343
    ZINC000005932851    		 1 C16 H10 Cl2 N6 O InChI=1S/C16H10Cl2N6O/c17
    -11-2-1-3-12(18)13(11)25-
    16-23-14(20)22-15(24-16)2
    1-10-6-4-9(8-19)5-7-10/h1
    -7H,(H3,20,21,22,23,24);
    NFNNMVVXXITVGD-UHFFFAOYSA-N    		 Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3c(Cl)cccc3Cl)
    n1; N#Cc1ccc(cc1)Nc3nc(nc(Oc2c(Cl)cccc2C
    l)n3)N; c1cc(c(c(c1)Cl)Oc2nc(nc(n2)Nc3cc
    c(cc3)C#N)N)Cl    		 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE
    13498
    ADC
    DB03216    		 2 C10 H11 N5 O2 InChI=1S/C10H11N5O2/c11-9
    -7-10(13-3-12-9)15(4-14-7
    )5-1-2-6(16)8(5)17/h1-6,8
    ,16-17H,(H2,11,12,13)/t5-
    ,6+,8+/m1/s1;
    RQPALADHFYHEHK-CHKWXVPMSA-N    		 Nc1ncnc2n(cnc12)[CH]3C=C[CH](O)[CH]3O; N
    c1ncnc2n(cnc12)[C@@H]3C=C[C@H](O)[C@H]3O
    ; c1nc(c2c(n1)n(cn2)[C@@H]3C=CC([C@H]3O)
    O)N; n1c(c2ncn(c2nc1)C3C=CC(O)C3O)N; c1n
    c(c2c(n1)n(cn2)C3C=CC(C3O)O)N    		 (1'R,2'S)-9-(2-HYDROXY-3'-KETO-CYCLOPENTEN-1-YL)ADENINE
    13499
    ADD
    DB02506
    ZINC000033821183    		 0 C20 H33 N O3 InChI=1S/C20H33NO3/c1-14(
    10-11-18(21)16(3)20(22)23
    )12-15(2)19(24-4)13-17-8-
    6-5-7-9-17/h5-9,14-16,18-
    19H,10-13,21H2,1-4H3,(H,2
    2,23)/t14-,15+,16+,18+,19
    +/m1/s1;
    SWTFXINHZPXNOX-DZBHQSCQSA-N    		 CC(CCC(C(C)C(=O)O)N)CC(C)C(Cc1ccccc1)OC;
    CC(CC[C@@H]([C@H](C)C(=O)O)N)C[C@H](C)[
    C@H](Cc1ccccc1)OC; CO[C@@H](Cc1ccccc1)[C
    @@H](C)C[C@H](C)CC[C@H](N)[C@H](C)C(O)=O
    ; O=C(O)C(C)C(N)CCC(C)CC(C(OC)Cc1ccccc1)
    C; CO[CH](Cc1ccccc1)[CH](C)C[CH](C)CC[CH
    ](N)[CH](C)C(O)=O    		 2,6,8-TRIMETHYL-3-AMINO-9-BENZYL-9-METHOXYNONANOIC ACID
    13500
    ADE
    CHEMBL226345
    DB00173
    ZINC000000000882    		 409 C5 H5 N5 InChI=1S/C5H5N5/c6-4-3-5(
    9-1-7-3)10-2-8-4/h1-2H,(H
    3,6,7,8,9,10);
    GFFGJBXGBJISGV-UHFFFAOYSA-N    		 Nc1ncnc2[nH]cnc12; c1[nH]c2c(n1)c(ncn2)N
    ; n1c(c2ncnc2nc1)N    		 ADENINE
    13501
    ADF
    CHEMBL1230826
    ZINC000024802897    		 1 C22 H33 N3 O4 InChI=1S/C22H33N3O4/c1-22
    (2,3)17-11-14(21(27)28)6-
    9-19(17)29-13-15-7-8-18(2
    4-15)20(26)25-10-4-5-16(2
    5)12-23/h6,9,11,15-16,18,
    24H,4-5,7-8,10,12-13,23H2
    ,1-3H3,(H,27,28)/t15-,16+
    ,18+/m1/s1;
    HSZIDSCIKNQFGX-RYRKJORJSA-N    		 CC(C)(C)c1cc(ccc1OCC2CCC(N2)C(=O)N3CCCC3
    CN)C(=O)O; CC(C)(C)c1cc(ccc1OC[C@H]2CC[C
    @H](N2)C(=O)N3CCC[C@H]3CN)C(=O)O; O=C(O)
    c3ccc(OCC2NC(C(=O)N1C(CN)CCC1)CC2)c(c3)C
    (C)(C)C; CC(C)(C)c1cc(ccc1OC[C@H]2CC[C@H
    ](N2)C(=O)N3CCC[C@H]3CN)C(O)=O; CC(C)(C)
    c1cc(ccc1OC[CH]2CC[CH](N2)C(=O)N3CCC[CH]
    3CN)C(O)=O    		 4-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-3-TERT-BUTYLBENZOIC ACID
    13502
    ADG    		 0 C6 H14 N O5 InChI=1/C6H13NO5/c7-3-4(9
    )2(1-8)12-6(11)5(3)10/h2-
    6,8-11H,1,7H2/p+1/t2-,3+,
    4-,5-,6+/m1/s1/fC6H14NO5/
    h7H/q+1;
    BQCCAEOLPYCBAE-OBIIYFBIDX    		 OC1C([NH3+])C(O)C(OC1O)CO; [NH3+][C@@H]1
    [C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O; C([
    C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)[N
    H3+])O)O; [NH3+][CH]1[CH](O)[CH](O)O[CH]
    (CO)[CH]1O; C(C1C(C(C(C(O1)O)O)[NH3+])O)
    O    		 O-3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRANOSE
    13503
    ADH
    DB01789
    ZINC000033821184    		 4 C7 H13 N O3 InChI=1S/C7H13NO3/c8-5-1-
    4(3-9)2-6(10)7(5)11/h1,5-
    7,9-11H,2-3,8H2/t5-,6-,7-
    /m0/s1;
    BMZJPVSGERKRHP-ACZMJKKPSA-N    		 N[C@H]1C=C(CO)C[C@H](O)[C@H]1O; N[CH]1C=
    C(CO)C[CH](O)[CH]1O; OC1CC(=CC(N)C1O)CO;
    C1C(C(C(C=C1CO)N)O)O; C1[C@@H]([C@H]([C
    @H](C=C1CO)N)O)O    		 1-AMINO-2,3-DIHYDROXY-5-HYDROXYMETHYL CYCLOHEX-5-ENE
    13504
    ADI    		 3 C10 H15 N5 O8 P2 InChI=1S/C10H15N5O8P2/c11
    -9-8-10(13-4-12-9)15(5-14
    -8)7-2-1-6(22-7)3-21-25(1
    9,20)23-24(16,17)18/h4-7H
    ,1-3H2,(H,19,20)(H2,11,12
    ,13)(H2,16,17,18)/t6-,7+/
    m0/s1;
    QYFSANXOEHYVFG-NKWVEPMBSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3CC[C@H](O3)CO[P@
    @](=O)(O)OP(=O)(O)O)N; Nc1ncnc2n(cnc12)[
    C@H]3CC[C@@H](CO[P@](O)(=O)O[P](O)(O)=O)
    O3; c1nc(c2c(n1)n(cn2)C3CCC(O3)COP(=O)(O
    )OP(=O)(O)O)N; O=P(O)(O)OP(=O)(O)OCC3OC(
    n2cnc1c(ncnc12)N)CC3; Nc1ncnc2n(cnc12)[C
    H]3CC[CH](CO[P](O)(=O)O[P](O)(O)=O)O3    		 2',3'-DIDEOXYADENOSINE-5'-DIPHOSPHATE
    13505
    ADJ    		 4 C31 H44 N11 O21 P3 InChI=1S/C31H44N11O21P3/c
    32-24-16-26(36-8-34-24)41
    (10-38-16)29-22(47)19(44)
    14(60-29)5-56-64(50,51)62
    -31(49)12-2-1-3-40(4-12)2
    8-21(46)18(43)13(59-28)6-
    57-65(52,53)63-66(54,55)5
    8-7-15-20(45)23(48)30(61-
    15)42-11-39-17-25(33)35-9
    -37-27(17)42/h2,8-11,13-1
    5,18-23,28-31,43-49H,1,3-
    7H2,(H,50,51)(H,52,53)(H,
    54,55)(H2,32,34,36)(H2,33
    ,35,37)/t13-,14-,15-,18-,
    19-,20-,21-,22-,23-,28-,2
    9-,30-,31?/m1/s1;
    DBSVVYFUZBLHSN-JFLYKPBPSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    C(C4=CCCN(C4)C5C(C(C(O5)COP(=O)(O)OP(=O)
    (O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)O)O)O)O)O
    )O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@@H]([C@H](O3)CO[P@@](=O)(O)OC(C4=CCCN(
    C4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO[P@](=
    O)(O)O[P@@](=O)(O)OC[C@@H]6[C@H]([C@H]([
    C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O)O)O)O)N;
    Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)
    O[CH](O)C4=CCCN(C4)[CH]5O[CH](CO[P](O)(=
    O)O[P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)
    n7cnc8c(N)ncnc78)[CH](O)[CH]5O)[CH](O)[C
    H]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P
    @](O)(=O)O[C@@H](O)C4=CCCN(C4)[C@@H]5O[C
    @H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]6O[
    C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)[
    C@@H](O)[C@H]5O)[C@@H](O)[C@H]3O    		 NICOTINAMIDE-ADENINE-DINUCLEOTIDE-ADENYLATE INTERMEDIATE;
    NADP-A
    13506
    ADK
    CHEMBL292268
    DB04104
    ZINC000100003619    		 12 C6 H7 N5 InChI=1S/C6H7N5/c1-11-3-1
    0-5(7)4-6(11)9-2-8-4/h2-3
    H,7H2,1H3;
    FSASIHFSFGAIJM-UHFFFAOYSA-N    		 Cn1cnc(c-2ncnc12)N; N=1C2=C(N=CN(C2=NC=1
    )C)N; Cn1cnc(N)c2ncnc12    		 3-METHYL-3H-PURIN-6-YLAMINE;
    3-METHYLADENINE
    13507
    ADL
    CHEMBL321113
    DB02019
    ZINC000006528316    		 1 C16 H12 O5 InChI=1S/C16H12O5/c17-11-
    3-1-2-8-6-9-4-5-10(7-12(1
    8)19)15(20)14(9)16(21)13(
    8)11/h1-5,17,20H,6-7H2,(H
    ,18,19);
    IXLRLZOYKJERRA-UHFFFAOYSA-N    		 O=C(O)Cc3c(O)c2C(=O)c1c(O)cccc1Cc2cc3; c
    1cc2c(c(c1)O)C(=O)c3c(ccc(c3O)CC(=O)O)C2
    ; OC(=O)Cc1ccc2Cc3cccc(O)c3C(=O)c2c1O    		 (1,8-DIHYDROXY-9-OXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-ACETIC ACID;
    ACETYL DITHRANOL
    13508
    ADM
    DB03627    		 3 C10 H16 InChI=1S/C10H16/c1-7-2-9-
    4-8(1)5-10(3-7)6-9/h7-10H
    ,1-6H2/t7-,8+,9-,10+;
    ORILYTVJVMAKLC-YNFQOJQRSA-N    		 C1C2CC3CC1CC(C2)C3 ADAMANTANE
    13509
    ADN
    CHEMBL477
    DB00640
    ZINC000002169830    		 464 C10 H13 N5 O4 InChI=1S/C10H13N5O4/c11-8
    -5-9(13-2-12-8)15(3-14-5)
    10-7(18)6(17)4(1-16)19-10
    /h2-4,6-7,10,16-18H,1H2,(
    H2,11,12,13)/t4-,6-,7-,10
    -/m1/s1;
    OIRDTQYFTABQOQ-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH
    ]3O; n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N;
    c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3
    O[C@H](CO)[C@@H](O)[C@H]3O; c1nc(c2c(n1)
    n(cn2)C3C(C(C(O3)CO)O)O)N    		 ADENOSINE
    13510
    ADO
    DB02125    		 1 C10 H14 O InChI=1S/C10H14O/c11-10-8
    -2-6-1-7(4-8)5-9(10)3-6/h
    6-9H,1-5H2/t6-,7+,8-,9+;
    IYKFYARMMIESOX-SPJNRGJMSA-N    		 C1C2CC3CC1CC(C2)C3=O; O=C1C2CC3CC(C2)CC1
    C3; O=C1C2CC3CC1CC(C2)C3    		 ADAMANTANONE
    13511
    ADP
    CHEMBL14830
    DB16833
    ZINC000012360703    		 12079 C10 H15 N5 O10 P2 InChI=1S/C10H15N5O10P2/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-7(17)6(16)4(24-10)1
    -23-27(21,22)25-26(18,19)
    20/h2-4,6-7,10,16-17H,1H2
    ,(H,21,22)(H2,11,12,13)(H
    2,18,19,20)/t4-,6-,7-,10-
    /m1/s1;
    XTWYTFMLZFPYCI-KQYNXXCUSA-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)O)N; Nc
    1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P
    ](O)(O)=O)[CH](O)[CH]3O; O=P(O)(O)OP(=O)
    (O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O; Nc1n
    cnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)
    O[P](O)(O)=O)[C@@H](O)[C@H]3O; c1nc(c2c(
    n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O
    )O)O)N    		 ADENOSINE-5'-DIPHOSPHATE
    13512
    ADQ
    CHEMBL227552
    DB01774
    ZINC000008216005    		 21 C16 H25 N5 O15 P2 InChI=1S/C16H25N5O15P2/c1
    7-13-7-14(19-3-18-13)21(4
    -20-7)15-11(26)9(24)6(33-
    15)2-32-37(28,29)36-38(30
    ,31)35-16-12(27)10(25)8(2
    3)5(1-22)34-16/h3-6,8-12,
    15-16,22-27H,1-2H2,(H,28,
    29)(H,30,31)(H2,17,18,19)
    /t5-,6-,8-,9-,10+,11-,12-
    ,15-,16-/m1/s1;
    WFPZSXYXPSUOPY-ROYWQJLOSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N; Nc
    1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O
    )O[P@](O)(=O)O[C@H]4O[C@H](CO)[C@@H](O)[
    C@H](O)[C@H]4O)[C@@H](O)[C@H]3O; O=P(OC1
    OC(C(O)C(O)C1O)CO)(O)OP(=O)(O)OCC4OC(n2c
    3ncnc(N)c3nc2)C(O)C4O; c1nc(c2c(n1)n(cn2
    )[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O
    )(O)O[P@@](=O)(O)O[C@@H]4[C@@H]([C@H]([C
    @@H]([C@H](O4)CO)O)O)O)O)O)N; Nc1ncnc2n(
    cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)
    O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH]
    (O)[CH]3O    		 ADENOSINE-5'-DIPHOSPHATE-GLUCOSE;
    ADENOSINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE ESTER
    13513
    ADR
    ZINC000058633113    		 0 C6 H14 N2 O2 InChI=1S/C6H14N2O2/c7-2-6
    -5(9)1-4(8)3-10-6/h4-6,9H
    ,1-3,7-8H2/t4-,5+,6-/m1/s
    1;
    UMTPKSRXZHIKKB-NGJCXOISSA-N    		 NC[CH]1OC[CH](N)C[CH]1O; C1C(COC(C1O)CN)
    N; C1[C@H](CO[C@@H]([C@H]1O)CN)N; NC[C@H
    ]1OC[C@H](N)C[C@@H]1O; OC1C(OCC(N)C1)CN    		 2,6-DIAMINO-2,3,6-TRIDEOXY-ALPHA-D-RIBO-HEXOPYRANOSYL
    13514
    ADS
    DB03011    		 0 C10 H14 N5 O5 P S2 InChI=1S/C10H14N5O5PS2/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-7(17)6(16)4(20-10)1
    -19-21(18,22)23/h2-4,6-7,
    10,16-17H,1H2,(H2,11,12,1
    3)(H2,18,22,23)/t4-,6-,7?
    ,10-/m1/s1;
    RPDDEEQJNPPYRG-CPTYKQRNSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]([C@H](O
    3)COP(=O)(S)S)O)O)N; Nc1ncnc2n(cnc12)[CH
    ]3O[CH](CO[P](S)(S)=O)[CH](O)[CH]3O; c1n
    c(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(S)S)O)
    O)N; O=P(S)(S)OCC3OC(n2cnc1c(ncnc12)N)C(
    O)C3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[
    P](S)(S)=O)[C@@H](O)[C@H]3O    		 ADENOSINE-5'-(DITHIO)PHOSPHATE
    13515
    ADT
    CHEMBL1230835    		 2 C12 H17 N3 O5 InChI=1S/C12H17N3O5/c1-6-
    4-15(12(19)14-11(6)18)10-
    3-8(13-7(2)17)9(5-16)20-1
    0/h4,8-10,16H,3,5H2,1-2H3
    ,(H,13,17)(H,14,18,19)/t8
    -,9+,10+/m0/s1;
    OCWNRLPPKHGFCE-IVZWLZJFSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )CO)NC(=O)C; CC1=CN(C(=O)NC1=O)C2CC(C(O2
    )CO)NC(=O)C; CC(=O)N[CH]1C[CH](O[CH]1CO)
    N2C=C(C)C(=O)NC2=O; CC(=O)N[C@H]1C[C@@H]
    (O[C@@H]1CO)N2C=C(C)C(=O)NC2=O; O=C1NC(=
    O)N(C=C1C)C2OC(C(NC(=O)C)C2)CO    		 3'-DEOXY-3'-ACETAMIDO-THYMIDINE;
    ((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL)
    13516
    ADU    		 1 C11 H15 N3 O6 InChI=1S/C11H15N3O6/c1-5(
    16)12-8-6(4-15)20-10(9(8)
    18)14-3-2-7(17)13-11(14)1
    9/h2-3,6,8-10,15,18H,4H2,
    1H3,(H,12,16)(H,13,17,19)
    /t6-,8-,9?,10-/m1/s1;
    BUUSLPRPRSICHU-JLRHVRHOSA-N    		 CC(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)
    N2C=CC(=O)NC2=O; CC(=O)NC1C(OC(C1O)N2C=C
    C(=O)NC2=O)CO; CC(=O)N[CH]1[CH](O)[CH](O
    [CH]1CO)N2C=CC(=O)NC2=O; CC(=O)N[C@@H]1[
    C@H](O[C@H]([C@@H]1O)N2C=CC(=O)NC2=O)CO;
    O=C1NC(=O)N(C=C1)C2OC(C(NC(=O)C)C2O)CO    		 3'-DEOXY-3'-ACETAMIDO-URIDINE;
    ((((3'-DEOXY-3'-URIDINYL)-AMINO)CARBONYL)METHYL)
    13517
    ADV
    DB01975
    ZINC000015636817    		 8 C16 H25 N5 O13 P2 InChI=1S/C16H25N5O13P2/c1
    7-13-8-14(19-3-18-13)21(4
    -20-8)15-11(24)9(22)6(33-
    15)1-31-35(27,28)5-36(29,
    30)32-2-7-10(23)12(25)16(
    26)34-7/h3-4,6-7,9-12,15-
    16,22-26H,1-2,5H2,(H,27,2
    8)(H,29,30)(H2,17,18,19)/
    t6-,7-,9-,10-,11-,12-,15-
    ,16+/m1/s1;
    ZPZRETFSCSWNDT-DBXCYWGHSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C
    [P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[
    CH](O)[CH]3O; c1nc(c2c(n1)n(cn2)C3C(C(C(
    O3)COP(=O)(CP(=O)(O)OCC4C(C(C(O4)O)O)O)O
    )O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)O
    C[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)O)O
    )N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@
    ](O)(=O)C[P@@](O)(=O)OC[C@H]4O[C@H](O)[C
    @H](O)[C@@H]4O)[C@@H](O)[C@H]3O; O=P(O)(
    OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)CP(=O)(O
    )OCC4OC(O)C(O)C4O    		 ALPHA-BETA METHYLENE ADP-RIBOSE;
    AMPCPR;
    {[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}-PHOSPHONIC ACID MONO-(3,4,5-TRIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL) ESTER
    13518
    ADW    		 1 C10 H15 N5 O10 W2 InChI=1S/C10H12N5O4.3H2O.
    3O.2W/c11-8-5-9(13-2-12-8
    )15(3-14-5)10-7(18)6(17)4
    (1-16)19-10;;;;;;;;/h2-4,
    6-7,10,17-18H,1H2,(H2,11,
    12,13);3*1H2;;;;;/q-1;;;;
    ;;;2*+2/p-3/t4-,6-,7-,10-
    ;;;;;;;;/m1......../s1;
    OIACDJFRUAAXOT-FXLVZJRTSA-K    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO[W](=O)(O
    )O[W](=O)(O)O)O)O)N; c1nc(c2c(n1)n(cn2)[
    C@H]3[C@@H]([C@@H]([C@H](O3)CO[W@@](=O)(
    O)O[W](=O)(O)O)O)O)N; Nc1ncnc2n(cnc12)[C
    H]3O[CH](CO[W](O)(=O)O[W](O)(O)=O)[CH](O
    )[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C
    O[W](O)(=O)O[W](O)(O)=O)[C@@H](O)[C@H]3O    		 ADENOSINE-5'-DITUNGSTATE
    13519
    ADX
    CHEMBL572546
    DB03708
    ZINC000004228246    		 91 C10 H14 N5 O10 P S InChI=1S/C10H14N5O10PS/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-7(17)6(16)4(24-10)1
    -23-26(18,19)25-27(20,21)
    22/h2-4,6-7,10,16-17H,1H2
    ,(H,18,19)(H2,11,12,13)(H
    ,20,21,22)/t4-,6-,7-,10-/
    m1/s1;
    IRLPACMLTUPBCL-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@](=O)(O)OS(=O)(=O)O)O)O)N; N
    c1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[
    S](O)(=O)=O)[CH](O)[CH]3O; c1nc(c2c(n1)n
    (cn2)C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)O)
    O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@
    @](O)(=O)O[S](O)(=O)=O)[C@@H](O)[C@H]3O;
    O=S(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc1
    2)N)C(O)C3O    		 ADENOSINE-5'-PHOSPHOSULFATE
    13520
    ADY
    DB03273    		 4 C10 H11 N5 O4 InChI=1S/C10H11N5O4/c11-8
    -5-9(13-2-12-8)15(3-14-5)
    10-7(18)6(17)4(1-16)19-10
    /h2-4,7,10,16,18H,1H2,(H2
    ,11,12,13)/t4-,7-,10-/m1/
    s1;
    MIAZJCOESMXYNJ-XMRAEQSQSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO)C(=O)[CH]3
    O; O=C3C(OC(n2cnc1c(ncnc12)N)C3O)CO; Nc1
    ncnc2n(cnc12)[C@@H]3O[C@H](CO)C(=O)[C@H]
    3O; c1nc(c2c(n1)n(cn2)C3C(C(=O)C(O3)CO)O
    )N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C(=O)
    [C@H](O3)CO)O)N    		 3'-OXO-ADENOSINE
    13521
    ADZ
    CHEMBL65976
    ZINC000000330548    		 6 C6 H7 N5 InChI=1S/C6H7N5/c1-11-3-1
    0-4-5(7)8-2-9-6(4)11/h2-3
    H,1H3,(H2,7,8,9);
    WRXCXOUDSPTXNX-UHFFFAOYSA-N    		 Cn1cnc2c(N)ncnc12; Cn1cnc2c1ncnc2N; n1c(
    c2ncn(c2nc1)C)N    		 9-METHYL-9H-PURIN-6-AMINE
    13522
    AE0
    CHEMBL4546437    		 1 C30 H34 N4 O5 InChI=1S/C30H34N4O5/c1-5-
    7-12-25-31-27(19(3)4)24(1
    7-26(35)38-6-2)29(36)34(2
    5)18-20-13-15-21(16-14-20
    )22-10-8-9-11-23(22)28-32
    -30(37)39-33-28/h8-11,13-
    16,19H,5-7,12,17-18H2,1-4
    H3,(H,32,33,37);
    AGTBDYUKVYUOHD-UHFFFAOYSA-N    		 CCCCC1=NC(=C(C(=O)N1Cc2ccc(cc2)c3ccccc3C
    4=NOC(=O)N4)CC(=O)OCC)C(C)C; C(CC=1C(N(C
    (CCCC)=NC=1C(C)C)Cc2ccc(cc2)c3ccccc3C4=N
    OC(N4)=O)=O)(=O)OCC; CCCCC1=NC(=C(CC(=O)
    OCC)C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)
    N4)C(C)C    		 ethyl [2-butyl-6-oxo-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}-4-(propan-2-yl)-1,6-dihydropyrimidin-5-yl]acetate
    13523
    AE1
    ZINC000005962833    		 2 C10 H20 N O6 P InChI=1S/C10H20NO6P/c1-6(
    2)3-7(10(14)15)5-18(16,17
    )8(11)4-9(12)13/h6-8H,3-5
    ,11H2,1-2H3,(H,12,13)(H,1
    4,15)(H,16,17)/t7-,8-/m1/
    s1;
    UCHSLOWIDRXYFJ-HTQZYQBOSA-N    		 CC(C)C[CH](C[P](O)(=O)[CH](N)CC(O)=O)C(O
    )=O; O=P(O)(CC(C(=O)O)CC(C)C)C(N)CC(=O)O
    ; CC(C)C[C@H](C[P@@](=O)([C@H](CC(=O)O)N
    )O)C(=O)O; CC(C)CC(CP(=O)(C(CC(=O)O)N)O)
    C(=O)O; CC(C)C[C@H](C[P@@](O)(=O)[C@@H](
    N)CC(O)=O)C(O)=O    		 2-{[[(1S)-1-AMINO-2-CARBOXYETHYL](DIHYDROXY)PHOSPHORANYL]METHYL}-4-METHYLPENTANOIC ACID
    13524
    AE2
    CHEMBL85799
    DB02854
    ZINC000003875364    		 1 C19 H30 O2 InChI=1S/C19H30O2/c1-18-9
    -7-13(20)11-12(18)3-4-14-
    15-5-6-17(21)19(15,2)10-8
    -16(14)18/h12-16,20H,3-11
    H2,1-2H3/t12-,13-,14+,15+
    ,16+,18+,19+/m1/s1;
    QGXBDMJGAMFCBF-BNSUEQOYSA-N    		 C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]3[C@@H]
    2CC[C@@]4(C)[C@H]3CCC4=O; CC12CCC(CC1CCC
    3C2CCC4(C3CCC4=O)C)O; C[C@]12CC[C@H](C[C
    @H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O
    )C)O; O=C3CCC4C2C(C1(CCC(O)CC1CC2)C)CCC3
    4C; C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[
    C]4(C)[CH]3CCC4=O    		 AETIOCHOLANOLONE
    13525
    AE3
    CHEMBL1230841
    ZINC000001600621    		 0 C6 H14 O3 InChI=1S/C6H14O3/c1-2-8-5
    -6-9-4-3-7/h7H,2-6H2,1H3;
    XXJWXESWEXIICW-UHFFFAOYSA-N    		 CCOCCOCCO; OCCOCCOCC 2-(2-ETHOXYETHOXY)ETHANOL
    13526
    AE4
    DB07344    		 0 C12 H26 O6 InChI=1S/C12H26O6/c1-2-14
    -5-6-16-9-10-18-12-11-17-
    8-7-15-4-3-13/h13H,2-12H2
    ,1H3;
    NJRFAMBTWHGSDE-UHFFFAOYSA-N    		 O(CCO)CCOCCOCCOCCOCC; CCOCCOCCOCCOCCOCCO 3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL
    13527
    AE5
    ZINC000098208642    		 1 C8 H14 N2 O6 InChI=1S/C8H14N2O6/c9-4(7
    (13)14)3-10-5(8(15)16)1-2
    -6(11)12/h4-5,10H,1-3,9H2
    ,(H,11,12)(H,13,14)(H,15,
    16)/t4-,5-/m0/s1;
    XYQHCOGLGSNTNV-WHFBIAKZSA-N    		 N[C@@H](CN[C@@H](CCC(O)=O)C(O)=O)C(O)=O;
    O=C(O)C(N)CNC(C(=O)O)CCC(=O)O; N[CH](CN
    [CH](CCC(O)=O)C(O)=O)C(O)=O; C(CC(=O)O)C
    (C(=O)O)NCC(C(=O)O)N; C(CC(=O)O)[C@@H](C
    (=O)O)NC[C@@H](C(=O)O)N    		 N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid
    13528
    AE6
    ZINC000098208643    		 2 C23 H19 N3 O3 InChI=1S/C23H19N3O3/c1-14
    -18-4-2-3-5-19(18)29-22(1
    4)17-12-26(13-17)21(28)9-
    6-15-10-16-7-8-20(27)25-2
    3(16)24-11-15/h2-11,17H,1
    2-13H2,1H3,(H,24,25,27)/b
    9-6+;
    WOXLILFJNITQHB-RMKNXTFCSA-N    		 Cc1c2ccccc2oc1C3CN(C3)C(=O)C=Cc4cc5c(nc4
    )NC(=O)C=C5; Cc1c2ccccc2oc1C3CN(C3)C(=O)
    /C=C/c4cc5c(nc4)NC(=O)C=C5; O=C2C=Cc1cc(
    cnc1N2)\C=C\C(=O)N5CC(c4oc3ccccc3c4C)C5;
    Cc1c(oc2ccccc12)[CH]3CN(C3)C(=O)C=Cc4cn
    c5NC(=O)C=Cc5c4; Cc1c(oc2ccccc12)[C@H]3C
    N(C3)C(=O)\C=C\c4cnc5NC(=O)C=Cc5c4    		 6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one
    13529
    AE7    		 1 C19 H15 N3 O3 S InChI=1S/C19H15N3O3S/c1-1
    0-15(16-11-6-2-3-7-12(11)
    18(24)25-16)17(23)22(21-1
    0)19-20-13-8-4-5-9-14(13)
    26-19/h2-9,16,20,23,26H,1
    H3/t16-/m1/s1;
    LVLUTBWXLVGTPI-MRXNPFEDSA-N    		 Cc1nn(c(O)c1[CH]2OC(=O)c3ccccc23)C4=[SH]
    c5ccccc5N4; n2c1ccccc1sc2n3c(O)c(c(n3)C)
    C4OC(=O)c5c4cccc5; Cc1c(c(n(n1)C2=Sc3ccc
    cc3N2)O)C4c5ccccc5C(=O)O4; Cc1c(c(n(n1)C
    2=Sc3ccccc3N2)O)[C@H]4c5ccccc5C(=O)O4; C
    c1nn(c(O)c1[C@@H]2OC(=O)c3ccccc23)C4=[SH
    ]c5ccccc5N4    		 (3R)-3-[1-(3H-1lambda~4~,3-benzothiazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one
    13530
    AE8
    CHEMBL2424928
    ZINC000060245227    		 2 C24 H26 F N5 O4 InChI=1S/C24H26FN5O4/c25-
    17-11-28-18-1-2-21(31)30-
    14-24(32,22(17)23(18)30)1
    3-29-5-3-15(4-6-29)26-10-
    16-9-19-20(12-27-16)34-8-
    7-33-19/h1-2,9,11-12,15,2
    6,32H,3-8,10,13-14H2/t24-
    /m0/s1;
    VJVBZXRLYHVXIQ-DEOSSOPVSA-N    		 O[C@@]1(CN2CC[C@H](CC2)NCc3cc4OCCOc4cn3)
    CN5C(=O)C=Cc6ncc(F)c1c56; c1c(ncc2c1OCCO
    2)CNC3CCN(CC3)CC4(CN5c6c4c(cnc6C=CC5=O)F
    )O; c1c(ncc2c1OCCO2)CNC3CCN(CC3)C[C@@]4(
    CN5c6c4c(cnc6C=CC5=O)F)O; Fc1c3c2c(nc1)C
    =CC(=O)N2CC3(O)CN6CCC(NCc5ncc4OCCOc4c5)C
    C6; O[C]1(CN2CC[CH](CC2)NCc3cc4OCCOc4cn3
    )CN5C(=O)C=Cc6ncc(F)c1c56    		 (S)-4-((4-(((2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)methyl)amino)piperidin-1-yl)methyl)-3-fluoro-4-hydroxy-4H-pyrrolo[3,2,1-de][1,5]naphthyridin-7(5H)-one
    13531
    AE9
    ZINC000005113601    		 0 C2 H5 N3 O InChI=1S/C2H5N3O/c3-5-4-1
    -2-6/h6H,1-2H2;
    BSULWPSUVMOMAN-UHFFFAOYSA-N    		 C(CO)N=[N+]=[N-]; [N-]=[N+]=N\CCO; OCCN=
    [N+]=[N-]    		 2-AZIDOETHANOL
    13532
    AEA
    ZINC000006360521    		 0 C5 H10 N2 O3 S InChI=1S/C5H10N2O3S/c6-3(
    5(7)10)1-11-2-4(8)9/h3H,1
    -2,6H2,(H2,7,10)(H,8,9)/t
    3-/m1/s1;
    ZCLNAXHSEATOAW-GSVOUGTGSA-N    		 C([C@H](C(=O)N)N)SCC(=O)O; NC(CSCC(=O)O)
    C(N)=O; N[C@H](CSCC(O)=O)C(N)=O; C(C(C(=
    O)N)N)SCC(=O)O; N[CH](CSCC(O)=O)C(N)=O    		 (2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETIC ACID
    13533
    AED
    CHEMBL404150
    DB07345
    ZINC000024966463    		 1 C14 H21 N O InChI=1S/C14H21NO/c15-9-8
    -11-6-7-14(16)13(10-11)12
    -4-2-1-3-5-12/h6-7,10,12,
    16H,1-5,8-9,15H2;
    DOCCSEDGBYCYLS-UHFFFAOYSA-N    		 Oc1ccc(cc1C2CCCCC2)CCN; c1cc(c(cc1CCN)C2
    CCCCC2)O; NCCc1ccc(O)c(c1)C2CCCCC2    		 4-(2-aminoethyl)-2-cyclohexylphenol
    13534
    AEE
    CHEMBL587723
    DB12558
    ZINC000022453679    		 4 C27 H32 N6 InChI=1S/C27H32N6/c1-3-32
    -13-15-33(16-14-32)18-21-
    9-11-23(12-10-21)25-17-24
    -26(28-19-29-27(24)31-25)
    30-20(2)22-7-5-4-6-8-22/h
    4-12,17,19-20H,3,13-16,18
    H2,1-2H3,(H2,28,29,30,31)
    /t20-/m1/s1;
    OONFNUWBHFSNBT-HXUWFJFHSA-N    		 CCN1CCN(CC1)Cc2ccc(cc2)c3cc4c([nH]3)ncnc
    4N[C@H](C)c5ccccc5; n2c(NC(c1ccccc1)C)c3
    cc(nc3nc2)c4ccc(cc4)CN5CCN(CC)CC5; CCN1C
    CN(CC1)Cc2ccc(cc2)c3[nH]c4ncnc(N[C@H](C)
    c5ccccc5)c4c3; CCN1CCN(CC1)Cc2ccc(cc2)c3
    [nH]c4ncnc(N[CH](C)c5ccccc5)c4c3; CCN1CC
    N(CC1)Cc2ccc(cc2)c3cc4c([nH]3)ncnc4NC(C)
    c5ccccc5    		 6-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]PHENYL}-N-[(1R)-1-PHENYLETHYL]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE
    13535
    AEF
    CHEMBL11608
    DB08841
    ZINC000000002233    		 6 C8 H11 N O InChI=1S/C8H11NO/c9-6-5-7
    -1-3-8(10)4-2-7/h1-4,10H,
    5-6,9H2;
    DZGWFCGJZKJUFP-UHFFFAOYSA-N    		 NCCc1ccc(O)cc1; Oc1ccc(cc1)CCN; c1cc(ccc
    1CCN)O    		 4-(2-aminoethyl)phenol
    13536
    AEG
    CHEMBL1230845
    ZINC000000000373    		 1 C9 H13 N O InChI=1S/C9H13NO/c1-7(10)
    6-8-2-4-9(11)5-3-8/h2-5,7
    ,11H,6,10H2,1H3/t7-/m1/s1;
    GIKNHHRFLCDOEU-SSDOTTSWSA-N    		 C[C@H](Cc1ccc(cc1)O)N; C[C@@H](N)Cc1ccc(
    O)cc1; C[CH](N)Cc1ccc(O)cc1; CC(Cc1ccc(c
    c1)O)N; Oc1ccc(cc1)CC(N)C    		 4-[(2R)-2-aminopropyl]phenol
    13537
    AEH
    CHEMBL255750
    DB07346    		 1 C10 H15 N O InChI=1S/C10H15NO/c1-2-9-
    7-8(5-6-11)3-4-10(9)12/h3
    -4,7,12H,2,5-6,11H2,1H3;
    LDAFQVRTSOETPE-UHFFFAOYSA-N    		 CCc1cc(ccc1O)CCN; CCc1cc(CCN)ccc1O; Oc1c
    cc(cc1CC)CCN    		 4-(2-aminoethyl)-2-ethylphenol
    13538
    AEI    		 0 C8 H14 N2 O6 InChI=1S/C8H14N2O6/c1-3(6
    (10)8(14)15)16-5(11)2-4(9
    )7(12)13/h3-4,6H,2,9-10H2
    ,1H3,(H,12,13)(H,14,15)/t
    3-,4+,6+/m1/s1;
    YWWVQWYBVSCACV-IWGUZYHVSA-N    		 CC(C(C(=O)O)N)OC(=O)CC(C(=O)O)N; C[C@@H]
    (OC(=O)C[C@H](N)C(O)=O)[C@H](N)C(O)=O; N
    C(C(=O)O)C(C)OC(=O)CC(N)C(=O)O; C[C@H]([
    C@@H](C(=O)O)N)OC(=O)C[C@@H](C(=O)O)N; C
    [CH](OC(=O)C[CH](N)C(O)=O)[CH](N)C(O)=O    		 THREONINE-ASPARTIC ESTER
    13539
    AEJ
    DB03802
    ZINC000013607707    		 4 C29 H33 N3 O InChI=1S/C29H33N3O/c33-27
    -13-14-28-23(20-27)15-17-
    32(25-6-2-1-3-7-25)29(28)
    22-9-11-24(12-10-22)31-19
    -18-30-16-5-4-8-26(30)21-
    31/h1-3,6-7,9-14,20,26,29
    ,33H,4-5,8,15-19,21H2/t26
    -,29+/m0/s1;
    ZGHFWBDHZZKWSI-LITSAYRRSA-N    		 Oc1ccc2[C@H](N(CCc2c1)c3ccccc3)c4ccc(cc4
    )N5CCN6CCCC[C@H]6C5; c1ccc(cc1)N2CCc3cc(
    ccc3C2c4ccc(cc4)N5CCN6CCCCC6C5)O; Oc1ccc
    2[CH](N(CCc2c1)c3ccccc3)c4ccc(cc4)N5CCN6
    CCCC[CH]6C5; c1ccc(cc1)[N@@]2CCc3cc(ccc3
    [C@H]2c4ccc(cc4)[N@]5CC[N@@]6CCCC[C@H]6C
    5)O; Oc1cc3c(cc1)C(N(c2ccccc2)CC3)c6ccc(
    N4CC5N(CC4)CCCC5)cc6    		 (1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZIN-2-YL]PHENYL}-2-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL;
    1-[4-(OCTAHYDRO-PYRIDO[1,2-A]PYRAZIN-2-YL)-PHENYL]-2-PHENYL-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL
    13540
    AEK
    ZINC000095921405    		 1 C18 H24 N6 O InChI=1S/C18H24N6O/c1-19-
    18-23-14-8-13-15(21-10-22
    -17(13)25)12(16(14)24-18)
    6-7-20-9-11-4-2-3-5-11/h8
    ,10-11,20H,2-7,9H2,1H3,(H
    2,19,23,24)(H,21,22,25);
    IEHXPXUWCFKZTR-UHFFFAOYSA-N    		 CNc1[nH]c2c(CCNCC3CCCC3)c4N=CNC(=O)c4cc2
    n1; CNc1[nH]c2c(n1)cc3c(c2CCNCC4CCCC4)N=
    CNC3=O; O=C2c3cc1nc(NC)nc1c(c3N=CN2)CCNC
    C4CCCC4    		 4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    13541
    AEL
    CHEMBL4558162    		 1 C27 H20 N4 O2 InChI=1S/C27H20N4O2/c1-17
    -8-9-23-22(16-17)29-24(31
    (23)19-10-13-28-14-11-19)
    12-15-30-26(32)20-6-2-4-1
    8-5-3-7-21(25(18)20)27(30
    )33/h2-11,13-14,16H,12,15
    H2,1H3;
    VFDVYUMIEWOVJX-UHFFFAOYSA-N    		 Cc1ccc2c(c1)nc(n2c3ccncc3)CCN4C(=O)c5ccc
    c6c5c(ccc6)C4=O; C2(N(C(=O)c1c3c(ccc1)cc
    cc23)CCc5n(c4ccc(C)cc4n5)c6ccncc6)=O; Cc
    1ccc2n(c3ccncc3)c(CCN4C(=O)c5cccc6cccc(C
    4=O)c56)nc2c1    		 2-{2-[5-methyl-1-(pyridin-4-yl)-1H-benzimidazol-2-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
    13542
    AEM    		 3 C2 H6 N2 InChI=1S/C2H6N2/c3-1-2-4/
    h1,3H,2,4H2/b3-1+;
    AXQVKDQRBAXYBP-HNQUOIGGSA-N    		 [N@H]=CCN; [H]/N=C/CN; [H]N=CCN; NCC=N 2-AMINOETHANIMIDIC ACID
    13543
    AEN    		 3 C14 H16 N2 O4 S InChI=1S/C14H16N2O4S/c1-1
    0(17)15-8-9-16-13-6-2-5-1
    2-11(13)4-3-7-14(12)21(18
    ,19)20/h2-7,16H,8-9H2,1H3
    ,(H,15,17)(H,18,19,20);
    FBZFLXJHAMMUQM-UHFFFAOYSA-N    		 O=S(=O)(O)c1cccc2c1cccc2NCCNC(=O)C; CC(=
    O)NCCNc1cccc2c1cccc2[S](O)(=O)=O; CC(=O)
    NCCNc1cccc2c1cccc2S(=O)(=O)O    		 5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHYLAMINE
    13544
    AEO
    CHEMBL4435239
    ZINC000006400002    		 2 C22 H16 N4 O2 S InChI=1S/C22H16N4O2S/c27-
    20-16-10-4-6-14-7-5-11-17
    (19(14)16)21(28)25(20)13-
    12-18-23-24-22(29)26(18)1
    5-8-2-1-3-9-15/h1-11H,12-
    13H2,(H,24,29);
    AYAUBWSUZRFVQO-UHFFFAOYSA-N    		 c1ccc(cc1)N2C(=NNC2=S)CCN3C(=O)c4cccc5c4
    c(ccc5)C3=O; c51c4c(ccc1)C(N(CCC=3N(c2cc
    ccc2)C(=S)NN=3)C(c4ccc5)=O)=O; O=C1N(CCC
    2=NNC(=S)N2c3ccccc3)C(=O)c4cccc5cccc1c45    		 2-[2-(4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
    13545
    AEP
    DB03340
    ZINC000002047801    		 1 C7 H14 N O6 P InChI=1S/C7H14NO6P/c1-4(7
    (11)12)3-15(13,14)5(8)2-6
    (9)10/h4-5H,2-3,8H2,1H3,(
    H,9,10)(H,11,12)(H,13,14)
    /t4-,5-/m1/s1;
    NJOTXUMMTTYQMQ-RFZPGFLSSA-N    		 CC(CP(=O)(C(CC(=O)O)N)O)C(=O)O; C[C@H](C
    [P](O)(=O)[C@@H](N)CC(O)=O)C(O)=O; O=P(O
    )(CC(C(=O)O)C)C(N)CC(=O)O; C[CH](C[P](O)
    (=O)[CH](N)CC(O)=O)C(O)=O; C[C@H](C[P@](
    =O)([C@H](CC(=O)O)N)O)C(=O)O    		 3-[(1-AMINO-2-CARBOXY-ETHYL)-HYDROXY-PHOSPHINOYL]-2-METHYL-PROPIONIC ACID
    13546
    AEQ    		 1 C14 H17 N O3 InChI=1S/C14H17NO3/c1-3-1
    3(16)15-8-4-5-10-9-11(14(
    17)18-2)6-7-12(10)15/h6-7
    ,9H,3-5,8H2,1-2H3;
    BXTMIVXDDUNPOP-UHFFFAOYSA-N    		 CCC(=O)N1CCCc2c1ccc(c2)C(=O)OC; CCC(=O)N
    1CCCc2cc(ccc12)C(=O)OC    		 methyl 1-propanoyl-3,4-dihydro-2~{H}-quinoline-6-carboxylate
    13547
    AER
    CHEMBL254328
    DB05812
    ZINC000003797541    		 16 C24 H31 N O InChI=1S/C24H31NO/c1-23-1
    1-9-18(26)14-17(23)5-6-19
    -21-8-7-20(16-4-3-13-25-1
    5-16)24(21,2)12-10-22(19)
    23/h3-5,7,13,15,18-19,21-
    22,26H,6,8-12,14H2,1-2H3/
    t18-,19-,21-,22-,23-,24+/
    m0/s1;
    GZOSMCIZMLWJML-VJLLXTKPSA-N    		 C[C]12CC[CH](O)CC1=CC[CH]3[CH]2CC[C]4(C)
    [CH]3CC=C4c5cccnc5; C[C@]12CC[C@H](O)CC1
    =CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c
    5cccnc5; C[C@]12CC[C@@H](CC1=CC[C@@H]3[C
    @@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)O; OC
    4CC3=CCC5C2C(C(c1cccnc1)=CC2)(C)CCC5C3(C
    )CC4; CC12CCC(CC1=CCC3C2CCC4(C3CC=C4c5cc
    cnc5)C)O    		 Abiraterone;
    (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
    13548
    AES
    CHEMBL1096339
    DB07347
    ZINC000008034834    		 60 C8 H10 F N O2 S InChI=1S/C8H10FNO2S/c9-13
    (11,12)8-3-1-7(2-4-8)5-6-
    10/h1-4H,5-6,10H2;
    MGSKVZWGBWPBTF-UHFFFAOYSA-N    		 O=S(F)(=O)c1ccc(cc1)CCN; c1cc(ccc1CCN)S(
    =O)(=O)F; NCCc1ccc(cc1)[S](F)(=O)=O    		 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE;
    AEBSF
    13549
    AET
    CHEMBL1230851
    ZINC000058655663    		 0 C16 H23 N6 O11 P InChI=1S/C16H23N6O11P/c1-
    6(23)8(15(26)27)20-16(28)
    21(2)12-9-13(18-4-17-12)2
    2(5-19-9)14-11(25)10(24)7
    (33-14)3-32-34(29,30)31/h
    4-8,10-11,14,23-25H,3H2,1
    -2H3,(H,20,28)(H,26,27)(H
    2,29,30,31)/t6-,7-,8+,10-
    ,11-,14-/m1/s1;
    VIABIDFODSKCDL-KQSSXJRRSA-N    		 CC(C(C(=O)O)NC(=O)N(C)c1c2c(ncn1)n(cn2)C
    3C(C(C(O3)COP(=O)(O)O)O)O)O; C[CH](O)[CH
    ](NC(=O)N(C)c1ncnc2n(cnc12)[CH]3O[CH](CO
    [P](O)(O)=O)[CH](O)[CH]3O)C(O)=O; C[C@H]
    ([C@@H](C(=O)O)NC(=O)N(C)c1c2c(ncn1)n(cn
    2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O
    )O)O)O)O; O=C(O)C(NC(=O)N(c3ncnc1c3ncn1C
    2OC(C(O)C2O)COP(=O)(O)O)C)C(O)C; C[C@@H]
    (O)[C@H](NC(=O)N(C)c1ncnc2n(cnc12)[C@@H]
    3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C
    (O)=O    		 N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)METHYLCARBAMOYL]THREONINE-5'-MONOPHOSPHATE;
    N-(NEBULARIN-6-YL-METHYLCARBAMOYL)-L-THREONINE-5'-MONOPHOSPHATE
    13550
    AEU
    CHEMBL1808759
    ZINC000072175801    		 2 C24 H19 N3 O InChI=1S/C24H19N3O/c1-2-8
    -18(9-3-1)28-19-10-6-7-17
    (13-19)15-25-24-14-21-20-
    11-4-5-12-22(20)27-23(21)
    16-26-24/h1-14,16,27H,15H
    2,(H,25,26);
    DMCDUELFWCRWHE-UHFFFAOYSA-N    		 C(Nc1cc2c([nH]c3ccccc23)cn1)c4cccc(Oc5cc
    ccc5)c4; c1c5c(cc(n1)NCc2cccc(c2)Oc3cccc
    c3)c4ccccc4n5; c1ccc(cc1)Oc2cccc(c2)CNc3
    cc4c5ccccc5[nH]c4cn3    		 N-[(3-phenoxyphenyl)methyl]-9H-beta-carbolin-3-amine
    13551
    AEV    		 2 C19 H12 Cl2 N4 O3 InChI=1S/C19H12Cl2N4O3/c1
    -8-13(16-9-4-2-3-5-10(9)1
    8(27)28-16)17(26)25(24-8)
    19-22-12-7-6-11(20)14(21)
    15(12)23-19/h2-7,16,24H,1
    H3,(H,22,23)/t16-/m1/s1;
    IAWZUQAOMURCLV-MRXNPFEDSA-N    		 c1c2c(ccc1)C(OC2=O)C3=C(C)NN(C3=O)c5nc4c
    (c(c(cc4)Cl)Cl)n5; CC1=C([C@@H]2OC(=O)c3
    ccccc23)C(=O)N(N1)c4[nH]c5ccc(Cl)c(Cl)c5
    n4; CC1=C(C(=O)N(N1)c2[nH]c3ccc(c(c3n2)C
    l)Cl)C4c5ccccc5C(=O)O4; CC1=C(C(=O)N(N1)
    c2[nH]c3ccc(c(c3n2)Cl)Cl)[C@H]4c5ccccc5C
    (=O)O4; CC1=C([CH]2OC(=O)c3ccccc23)C(=O)
    N(N1)c4[nH]c5ccc(Cl)c(Cl)c5n4    		 2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-[(1R)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-1,2-dihydro-3H-pyrazol-3-one
    13552
    AEW
    ZINC000095921219    		 8 C19 H26 N2 O InChI=1S/C19H26N2O/c1-3-4
    -5-6-8-16-11-12-21(19(22)
    13-16)14-17-9-7-10-18(20)
    15(17)2/h7,9-13H,3-6,8,14
    ,20H2,1-2H3;
    PJADLCYVDLAZCT-UHFFFAOYSA-N    		 CCCCCCC1=CC(=O)N(C=C1)Cc2cccc(c2C)N; O=C
    1C=C(C=CN1Cc2c(c(N)ccc2)C)CCCCCC; CCCCCC
    C1=CC(=O)N(Cc2cccc(N)c2C)C=C1    		 1-(3-amino-2-methylbenzyl)-4-hexylpyridin-2(1H)-one
    13553
    AEX
    CHEMBL5083915    		 2 C15 H17 N3 InChI=1S/C15H17N3/c1-2-3-
    8-16-15-9-12-11-6-4-5-7-1
    3(11)18-14(12)10-17-15/h4
    -7,9-10,18H,2-3,8H2,1H3,(
    H,16,17);
    CYCGZJGGMSQCSG-UHFFFAOYSA-N    		 CCCCNc1cc2c3ccccc3[nH]c2cn1; c1c3c(cc(n1
    )NCCCC)c2c(cccc2)n3; CCCCNc1cc2c([nH]c3c
    cccc23)cn1    		 N-butyl-9H-beta-carbolin-3-amine
    13554
    AEY
    CHEMBL333928    		 3 C11 H10 N6 O InChI=1S/C11H10N6O/c12-11
    -13-9-8(15-17-16-9)10(14-
    11)18-6-7-4-2-1-3-5-7/h1-
    5H,6H2,(H3,12,13,14,15,16
    ,17);
    ZHTBAYPUCDCQPX-UHFFFAOYSA-N    		 c1ccccc1COc2nc(N)nc3c2nnn3; c1ccc(cc1)CO
    c2c3c(nc(n2)N)nn[nH]3; Nc1nc(OCc2ccccc2)
    c3[nH]nnc3n1    		 7-(benzyloxy)-1H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
    13555
    AEZ    		 2 C8 H12 N2 O4 InChI=1S/C8H12N2O4/c11-1-
    3-4-5(10-2-9-4)7(13)8(14)
    6(3)12/h2-3,6-8,11-14H,1H
    2,(H,9,10)/t3-,6+,7-,8-/m
    0/s1;
    MTUBISADCTVQLI-FBXHKNTESA-N    		 c1[nH]c2c(n1)C(C(C(C2CO)O)O)O; OC[CH]1[C
    H](O)[CH](O)[CH](O)c2nc[nH]c12; c1[nH]c2
    c(n1)[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O;
    OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc
    [nH]c12    		 (4~{S},5~{S},6~{R},7~{R})-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1~{H}-benzimidazole-4,5,6-triol
    13556
    AF
    CHEMBL84472
    ZINC000001516303    		 8 C13 H11 N InChI=1S/C13H11N/c14-11-5
    -6-13-10(8-11)7-9-3-1-2-4
    -12(9)13/h1-6,8H,7,14H2;
    CFRFHWQYWJMEJN-UHFFFAOYSA-N    		 c1cccc3c1c2c(cc(N)cc2)C3; Nc1ccc2c(Cc3cc
    ccc23)c1; c1ccc-2c(c1)Cc3c2ccc(c3)N    		 2-AMINOFLUORENE
    13557
    AF0    		 1 C20 H20 F4 N2 O3 S InChI=1S/C20H20F4N2O3S/c1
    -3-8-26-15-6-5-13(9-12(15
    )4-7-16(26)27)25-30(28,29
    )10-14-19(23)17(21)11(2)1
    8(22)20(14)24/h5-6,9,25H,
    3-4,7-8,10H2,1-2H3;
    RHRMCQAKLLGSMI-UHFFFAOYSA-N    		 c1(c(c(c(c(c1F)F)C)F)F)CS(Nc3cc2CCC(N(CC
    C)c2cc3)=O)(=O)=O; CCCN1C(=O)CCc2cc(N[S]
    (=O)(=O)Cc3c(F)c(F)c(C)c(F)c3F)ccc12; CC
    CN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3c(c(c(c(
    c3F)F)C)F)F    		 N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide;
    AMF4
    13558
    AF1
    DB03269    		 1 C13 H23 N O8 InChI=1S/C13H23NO8/c1-4-7
    (10(18)12(20)13(21)22-4)1
    4-6-2-5(3-15)8(16)11(19)9
    (6)17/h2,4,6-21H,3H2,1H3/
    t4-,6+,7-,8?,9+,10+,11+,1
    2-,13-/m1/s1;
    RBZIIHWPZWOIDU-MKXIPYFISA-N    		 CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C(C2O)O)O)C
    O; CC1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O
    )N[C@H]2C=C(C([C@@H]([C@H]2O)O)O)CO; C[C
    @H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[
    C@H]2C=C(CO)[C@H](O)[C@H](O)[C@H]2O; C[C
    H]1O[CH](O)[CH](O)[CH](O)[CH]1N[CH]2C=C(
    CO)[CH](O)[CH](O)[CH]2O; OC2C(NC1C=C(CO)
    C(O)C(O)C1O)C(OC(O)C2O)C    		 4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucopyranose;
    4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucose;
    4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-D-glucose;
    4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-glucose
    13559
    AF2
    CHEMBL1230853
    ZINC000031414003    		 24 C10 H13 F N5 O6 P InChI=1S/C10H13FN5O6P/c11
    -5-7(17)4(1-21-23(18,19)2
    0)22-10(5)16-3-15-6-8(12)
    13-2-14-9(6)16/h2-5,7,10,
    17H,1H2,(H2,12,13,14)(H2,
    18,19,20)/t4-,5-,7-,10-/m
    1/s1;
    WMEBOUQKZKATDW-QYYRPYCUSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)O)O)F)N; Nc1ncnc2n(cnc1
    2)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F
    ; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)
    (O)=O)[C@@H](O)[C@H]3F; O=P(O)(O)OCC3OC(
    n2cnc1c(ncnc12)N)C(F)C3O; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)COP(=O)(O)O)O)F)N    		 2'-deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate)
    13560
    AF3    		 662 Al F3 InChI=1S/Al.3FH/h;3*1H/q+
    3;;;/p-3;
    KLZUFWVZNOTSEM-UHFFFAOYSA-K    		 F[Al](F)F ALUMINUM FLUORIDE
    13561
    AF4    		 0 C24 H32 N4 O InChI=1S/C24H32N4O/c1-15(
    2)27-23(25)19-9-5-17(6-10
    -19)21-13-22(29-14-21)18-
    7-11-20(12-8-18)24(26)28-
    16(3)4/h5-16,23-24,27-28H
    ,25-26H2,1-4H3/t23-,24?/m
    0/s1;
    ORNNYBSMFUUDJI-UXMRNZNESA-N    		 CC(C)N[C@H](N)c1ccc(cc1)c2occ(c2)c3ccc(c
    c3)[C@@H](N)NC(C)C; CC(C)NC(c1ccc(cc1)c2
    cc(oc2)c3ccc(cc3)C(N)NC(C)C)N; CC(C)N[CH
    ](N)c1ccc(cc1)c2occ(c2)c3ccc(cc3)[CH](N)
    NC(C)C; o2c(cc(c1ccc(cc1)C(N)NC(C)C)c2)c
    3ccc(cc3)C(N)NC(C)C    		 2,4-BIS{[4-(N-ISOPORPYL)DIAMINOMETHYL]PHENYL}FURAN
    13562
    AF5
    CHEMBL4642209
    ZINC000113154951    		 0 C20 H20 F N3 O3 InChI=1S/C20H20FN3O3/c21-
    14-8-12-17(24(10-4-5-10)9
    -13(19(12)25)20(26)27)11-
    2-1-3-16-15(22)6-7-23(16)
    18(11)14/h1-2,8-10,15-16H
    ,3-7,22H2,(H,26,27)/t15-,
    16-/m1/s1;
    KZNQXATUOHSRHR-HZPDHXFCSA-N    		 c1c2c(c3c(c1F)N4CCC(C4CC=C3)N)N(C=C(C2=O
    )C(=O)O)C5CC5; O=C(O)C3=CN(c2c1C=CCC4N(c
    1c(F)cc2C3=O)CCC4N)C5CC5; c1c2c(c3c(c1F)
    N4CC[C@H]([C@H]4CC=C3)N)N(C=C(C2=O)C(=O)
    O)C5CC5; N[CH]1CCN2[CH]1CC=Cc3c2c(F)cc4C
    (=O)C(=CN(C5CC5)c34)C(O)=O; N[C@@H]1CCN2
    [C@@H]1CC=Cc3c2c(F)cc4C(=O)C(=CN(C5CC5)c
    34)C(O)=O    		 (7aR,8R)-8-amino-4-cyclopropyl-12-fluoro-1-oxo-4,7,7a,8,9,10-hexahydro-1H-pyrrolo[1',2':1,7]azepino[2,3-h]quinoline-2-carboxylic acid
    13563
    AF6
    CHEMBL1668726
    ZINC000029551845    		 2 C18 H15 N3 InChI=1S/C18H15N3/c1-2-6-
    13(7-3-1)11-19-18-10-15-1
    4-8-4-5-9-16(14)21-17(15)
    12-20-18/h1-10,12,21H,11H
    2,(H,19,20);
    AMHUWPNOAHGUFX-UHFFFAOYSA-N    		 c1c4c(cc(n1)NCc2ccccc2)c3ccccc3n4; C(Nc1
    cc2c([nH]c3ccccc23)cn1)c4ccccc4; c1ccc(c
    c1)CNc2cc3c4ccccc4[nH]c3cn2    		 N-benzyl-9H-beta-carbolin-3-amine
    13564
    AF7
    CHEMBL237111
    ZINC000014089767    		 1 C32 H48 O5 InChI=1S/C32H48O5/c1-18-9
    -12-28(4)15-16-30(6)21(25
    (28)19(18)2)17-22(34)26-2
    9(5)13-11-24(37-20(3)33)3
    2(8,27(35)36)23(29)10-14-
    31(26,30)7/h17-19,23-26H,
    9-16H2,1-8H3,(H,35,36)/t1
    8-,19+,23-,24-,25+,26-,28
    -,29+,30-,31-,32-/m1/s1;
    HMMGKOVEOFBCAU-BCDBGHSCSA-N    		 C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@
    @H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@@](C)([
    C@@H]5CC[C@@]34C)C(O)=O)[C@@H]2[C@H]1C;
    CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5
    (C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C; C[CH]1C
    C[C]2(C)CC[C]3(C)C(=CC(=O)[CH]4[C]5(C)CC
    [CH](OC(C)=O)[C](C)([CH]5CC[C]34C)C(O)=O
    )[CH]2[CH]1C; C[C@@H]1CC[C@@]2(CC[C@@]3(
    C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[
    C@H]([C@]5(C)C(=O)O)OC(=O)C)C)C)[C@@H]2[
    C@H]1C)C)C; C45C(C3C(C=C2C1C(C)C(CCC1(C)
    CCC2(C)C3(C)CC4)C)=O)(C)CCC(C5(C)C(O)=O)
    OC(=O)C    		 (3alpha,8alpha,17alpha,18alpha)-3-(acetyloxy)-11-oxours-12-en-23-oic acid
    13565
    AF8
    ZINC000096174944    		 2 C28 H31 N3 O6 S2 InChI=1S/C28H31N3O6S2/c1-
    19(2)17-31(39(35,36)27-12
    -11-26(38-27)25-13-14-29-
    37-25)18-24(33)23(15-20-7
    -4-3-5-8-20)30-28(34)21-9
    -6-10-22(32)16-21/h3-14,1
    6,19,23-24,32-33H,15,17-1
    8H2,1-2H3,(H,30,34)/t23-,
    24+/m0/s1;
    YMMHVVLAGFSMTG-BJKOFHAPSA-N    		 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2cccc(c2)O
    )O)S(=O)(=O)c3ccc(s3)c4ccno4; CC(C)C[N@@
    ](C[C@H]([C@H](Cc1ccccc1)NC(=O)c2cccc(c2
    )O)O)S(=O)(=O)c3ccc(s3)c4ccno4; CC(C)CN(
    C[CH](O)[CH](Cc1ccccc1)NC(=O)c2cccc(O)c2
    )[S](=O)(=O)c3sc(cc3)c4oncc4; O=S(=O)(c2
    sc(c1oncc1)cc2)N(CC(C)C)CC(O)C(NC(=O)c3c
    ccc(O)c3)Cc4ccccc4; CC(C)CN(C[C@@H](O)[C
    @H](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(
    =O)c3sc(cc3)c4oncc4    		 3-hydroxy-N-{(2S,3R)-3-hydroxy-4-[(2-methylpropyl){[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino]-1-phenylbutan-2-yl}benzamide
    13566
    AF9
    CHEMBL3716057
    DB15097
    ZINC000116342482    		 1 C14 H19 N5 O4 S InChI=1S/C14H19N5O4S/c1-7
    (2)8-4-10(22-3)12(24(17,2
    0)21)5-9(8)23-11-6-18-14(
    16)19-13(11)15/h4-7H,1-3H
    3,(H2,17,20,21)(H4,15,16,
    18,19);
    HLWURFKMDLAKOD-UHFFFAOYSA-N    		 COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1[S](N)(=
    O)=O; CC(C)c1cc(c(cc1Oc2cnc(nc2N)N)S(=O)
    (=O)N)OC    		 5-[2,4-bis(azanyl)pyrimidin-5-yl]oxy-2-methoxy-4-propan-2-yl-benzenesulfonamide;
    AF-219
    13567
    AFA
    ZINC000034930447    		 0 C13 H20 N2 O4 InChI=1S/C13H20N2O4/c1-9(
    2)6-4-3-5-7-12(17)15-10(1
    3(18)19)8-11(14)16/h3-5,7
    ,9-10H,6,8H2,1-2H3,(H2,14
    ,16)(H,15,17)(H,18,19)/b4
    -3+,7-5-/t10-/m0/s1;
    MLCJPQMSSCXLNC-IIIRDDERSA-N    		 CC(C)CC=CC=CC(=O)N[CH](CC(N)=O)C(O)=O; O
    =C(NC(C(=O)O)CC(=O)N)/C=C\C=C\CC(C)C; CC
    (C)CC=CC=CC(=O)NC(CC(=O)N)C(=O)O; CC(C)C
    \C=C\C=C/C(=O)N[C@@H](CC(=O)N)C(=O)O; CC
    (C)C\C=C\C=C/C(=O)N[C@@H](CC(N)=O)C(O)=O    		 N-[7-METHYL-OCT-2,4-DIENOYL]ASPARAGINE
    13568
    AFB
    CHEMBL19980
    DB07348
    ZINC000012371944    		 7 C16 H24 O4 InChI=1S/C16H24O4/c1-11-5
    -3-2-4-6-12-9-13(17)10-14
    (12)15(18)7-8-16(19)20-11
    /h4,6-8,11-15,17-18H,2-3,
    5,9-10H2,1H3/b6-4+,8-7+/t
    11-,12+,13-,14+,15+/m0/s1;
    KQNZDYYTLMIZCT-KQPMLPITSA-N    		 CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O; C[C@H
    ]1CCC\C=C\[C@@H]2C[C@@H](C[C@H]2[C@@H](\
    C=C\C(=O)O1)O)O; C[CH]1CCCC=C[CH]2C[CH](
    O)C[CH]2[CH](O)C=CC(=O)O1; C[C@H]1CCC/C=
    C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(
    =O)O1; O=C1OC(CCCC=CC2C(C(O)C=C1)CC(O)C2
    )C    		 1,6,7,8,9,11A,12,13,14,14A-DECAHYDRO-1,13-DIHYDROXY-6-METHYL-4H-CYCLOPENT[F]OXACYCLOTRIDECIN-4-ONE;
    BREFELDIN A
    13569
    AFC
    ZINC000098208647    		 0 C15 H31 N O2 InChI=1S/C15H31NO2/c1-3-1
    3(2)10-8-6-4-5-7-9-11-14(
    16)12-15(17)18/h13-14H,3-
    12,16H2,1-2H3,(H,17,18)/t
    13-,14-/m1/s1;
    HBVNJKJYXNNKPM-ZIAGYGMSSA-N    		 CCC(C)CCCCCCCCC(CC(=O)O)N; O=C(O)CC(N)CC
    CCCCCCC(C)CC; CC[C@@H](C)CCCCCCCC[C@H](C
    C(=O)O)N; CC[CH](C)CCCCCCCC[CH](N)CC(O)=
    O; CC[C@@H](C)CCCCCCCC[C@@H](N)CC(O)=O    		 (3R,12R)-3-amino-12-methyltetradecanoic acid
    13570
    AFD
    ZINC000004095660    		 3 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    11H,1H2/t2-,3-,4-,5-,6+/m
    1/s1;
    WQZGKKKJIJFFOK-UKFBFLRUSA-N    		 C(C1C(C(C(C(O1)O)O)O)O)O; C([C@@H]1[C@H]
    ([C@H]([C@H]([C@H](O1)O)O)O)O)O; OC[CH]1
    O[CH](O)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[
    C@H](O)[C@H](O)[C@H](O)[C@@H]1O; C1(O)OC
    (C(C(C1O)O)O)CO    		 alpha-D-allopyranose;
    alpha-D-allose;
    D-allose;
    allose
    13571
    AFE
    CHEMBL240528
    ZINC000015657732    		 1 C21 H20 O10 InChI=1S/C21H20O10/c1-8-1
    5(25)17(27)18(28)21(29-8)
    31-20-16(26)14-12(24)6-11
    (23)7-13(14)30-19(20)9-2-
    4-10(22)5-3-9/h2-8,15,17-
    18,21-25,27-28H,1H3/t8-,1
    5-,17+,18+,21-/m0/s1;
    SOSLMHZOJATCCP-AEIZVZFYSA-N    		 C[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4
    ccc(O)cc4)[CH](O)[CH](O)[CH]1O; C[C@H]1[
    C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(Oc3cc(
    cc(c3C2=O)O)O)c4ccc(cc4)O)O)O)O; O=C2C(O
    C1OC(C(O)C(O)C1O)C)=C(Oc3cc(O)cc(O)c23)c
    4ccc(O)cc4; CC1C(C(C(C(O1)OC2=C(Oc3cc(cc
    (c3C2=O)O)O)c4ccc(cc4)O)O)O)O; C[C@@H]1O
    [C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O
    )cc4)[C@H](O)[C@H](O)[C@H]1O    		 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside;
    afzelin;
    kaempherol 3-O-alpha-rhamnoside
    13572
    AFF
    CHEMBL311469
    ZINC000000154557    		 0 C15 H13 N O InChI=1S/C15H13NO/c1-10(1
    7)16-13-6-7-15-12(9-13)8-
    11-4-2-3-5-14(11)15/h2-7,
    9H,8H2,1H3,(H,16,17);
    CZIHNRWJTSTCEX-UHFFFAOYSA-N    		 CC(=O)Nc1ccc-2c(c1)Cc3c2cccc3; CC(=O)Nc1
    ccc2c(Cc3ccccc23)c1; O=C(Nc3ccc2c1ccccc1
    Cc2c3)C    		 2-ACETYLAMINOFLUORENE-3-YL
    13573
    AFG    		 0 C23 H23 N6 O7 P InChI=1S/C23H23N6O7P/c24-
    22-27-20-19(21(31)28-22)2
    6-23(29(20)18-9-16(30)17(
    36-18)10-35-37(32,33)34)2
    5-13-5-6-15-12(8-13)7-11-
    3-1-2-4-14(11)15/h1-6,8,1
    6-18,30H,7,9-10H2,(H,25,2
    6)(H2,32,33,34)(H3,24,27,
    28,31);
    FAMJCWJWMDNVLX-UHFFFAOYSA-N    		 c1ccc-2c(c1)Cc3c2ccc(c3)Nc4nc5c(n4C6CC(C
    (O6)COP(=O)(O)O)O)N=C(NC5=O)N; NC1=Nc2n(
    C3CC(O)C(CO[P](O)(O)=O)O3)c(Nc4ccc5c(Cc6
    ccccc56)c4)nc2C(=O)N1    		 N-(5'-PHOSPHO-2'-DEOXYGUANOSIN-8-YL)-2-AMINOFLUORENE
    13574
    AFH
    ZINC000033880519    		 2 C17 H26 F N5 O15 P2 InChI=1S/C17H26FN5O15P2/c
    18-7-10(27)11(28)13(5(25)
    1-24)36-17(7)37-40(32,33)
    38-39(30,31)34-2-6-9(26)1
    2(29)16(35-6)23-4-22-8-14
    (19)20-3-21-15(8)23/h3-7,
    9-13,16-17,24-29H,1-2H2,(
    H,30,31)(H,32,33)(H2,19,2
    0,21)/t5-,6+,7+,9+,10+,11
    -,12+,13+,16+,17-/m0/s1;
    SUPCMUQXGKOKIM-FJBXLJLUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OC4C(C(C(C(O4)C(CO)O)O)O)F)O)O)N
    ; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](
    O)(=O)O[P@](O)(=O)O[C@@H]4O[C@H]([C@@H](
    O)CO)[C@@H](O)[C@H](O)[C@H]4F)[C@@H](O)[
    C@H]3O; O=P(OC1OC(C(O)C(O)C1F)C(O)CO)(O)
    OP(=O)(O)OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O
    ; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H](
    [C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[C@H
    ]4[C@@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)
    O)O)O)F)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH
    ](CO[P](O)(=O)O[P](O)(=O)O[CH]4O[CH]([CH
    ](O)CO)[CH](O)[CH](O)[CH]4F)[CH](O)[CH]3
    O    		 ADENOSINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO HEPTOSE;
    [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2S,3R,4S,5S,6R)-6-[(1S)-1,2-DIHYDROXYETHYL]-3-FLUORO-4,5-DIHYDROXYTETRAHYDRO-2H-PYRAN-2-YL DIHYDROGEN DIPHOSPHATE
    13575
    AFI    		 2 C22 H19 Cl O3 InChI=1S/C22H19ClO3/c23-1
    6-11-9-14(10-12-16)13-5-7
    -15(8-6-13)19-20(24)17-3-
    1-2-4-18(17)21(25)22(19)2
    6/h1-4,9-13,25-26H,5-8H2/
    t13-;
    HKIDMHSZRQSXJE-RNMGOYHCSA-N    		 c1ccc2c(c1)C(=C(C(=C3CCC(CC3)c4ccc(cc4)C
    l)C2=O)O)O; OC1=C(O)[C](=[C@@]2CC[CH](CC
    2)c3ccc(Cl)cc3)C(=O)c4ccccc14; OC1=C(O)[
    C](=[C]2CC[CH](CC2)c3ccc(Cl)cc3)C(=O)c4c
    cccc14; O=C3c4ccccc4C(O)=C(O)\C3=C2/CCC(
    c1ccc(Cl)cc1)CC2    		 2-[4-(4-CHLOROPHENYL)CYCLOHEXYLIDENE]-3,4-DIHYDROXY-1(2H)-NAPHTHALENONE
    13576
    AFJ
    CHEMBL461606
    ZINC000039145436    		 6 C25 H49 N3 O4 S InChI=1S/C25H49N3O4S/c1-8
    -9-13-26-24(31)19(6)16-22
    (29)21(15-18(4)5)28-25(32
    )20(12-14-33-7)27-23(30)1
    1-10-17(2)3/h17-22,29H,8-
    16H2,1-7H3,(H,26,31)(H,27
    ,30)(H,28,32)/t19-,20+,21
    +,22+/m1/s1;
    XTRMRNMVFXWTCC-MLNNCEHLSA-N    		 CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)
    NC(=O)[C@H](CCSC)NC(=O)CCC(C)C; CCCCNC(=
    O)C(C)CC(C(CC(C)C)NC(=O)C(CCSC)NC(=O)CCC
    (C)C)O; CCCCNC(=O)[C@H](C)C[C@@H]([C@H](
    CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C)O;
    CCCCNC(=O)[CH](C)C[CH](O)[CH](CC(C)C)NC
    (=O)[CH](CCSC)NC(=O)CCC(C)C; O=C(NC(C(=O
    )NC(CC(C)C)C(O)CC(C(=O)NCCCC)C)CCSC)CCC(
    C)C    		 (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide;
    (2R,4S,5S)-4-Hydroxy-2,7-dimethyl-5-[(S)-2-(4-methyl-pentanoylamino)-4-methylsulfanyl-butyrylamino]-octanoic acid butylamide
    13577
    AFK    		 1 C15 H16 Cl N O InChI=1S/C15H16ClNO/c1-10
    -3-6-15(18-2)13(7-10)12-5
    -4-11(9-17)8-14(12)16/h3-
    8H,9,17H2,1-2H3;
    FAUPJNHBQZGWOE-UHFFFAOYSA-N    		 COc1ccc(C)cc1c2ccc(CN)cc2Cl; Cc1ccc(c(c1
    )c2ccc(cc2Cl)CN)OC    		 [3-chloranyl-4-(2-methoxy-5-methyl-phenyl)phenyl]methanamine
    13578
    AFL    		 0 C6 H12 O5 InChI=1/C6H12O5/c1-2-3(7)
    4(8)5(9)6(10)11-2/h2-10H,
    1H3/t2-,3+,4+,5-,6?/m0/s1;
    SHZGCJCMOBCMKK-DHVFOXMCBB    		 C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O
    )O; OC1C(O)C(OC(O)C1O)C; C[C@@H]1O[C@H](
    O)[C@@H](O)[C@H](O)[C@@H]1O; CC1C(C(C(C(
    O1)O)O)O)O; C[CH]1O[CH](O)[CH](O)[CH](O)
    [CH]1O    		 ALPHA-L-FUCOSE
    13579
    AFM    		 1 C24 H25 F N6 O2 InChI=1S/C24H25FN6O2/c25-
    22-3-1-15(10-21(22)24(32)
    27-13-18-5-8-28-30-18)20-
    6-7-26-11-17(20)14-33-19-
    2-4-23-16(9-19)12-29-31-2
    3/h1-5,8-10,12,17,20,26H,
    6-7,11,13-14H2,(H,27,32)(
    H,28,30)(H,29,31)/t17-,20
    -/m0/s1;
    WQIAYJIICYWVKJ-PXNSSMCTSA-N    		 c1cc(c(cc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)
    cn[nH]4)C(=O)NCc5cc[nH]n5)F; c1cc(c(cc1C
    2CCNCC2COc3ccc4c(c3)cn[nH]4)C(=O)NCc5cc[
    nH]n5)F; Fc1ccc(cc1C(=O)NCc2cc[nH]n2)[C@
    @H]3CCNC[C@H]3COc4ccc5[nH]ncc5c4; c4(OCC
    1C(CCNC1)c2ccc(c(c2)C(NCc3nncc3)=O)F)cc5
    c(cc4)nnc5; Fc1ccc(cc1C(=O)NCc2cc[nH]n2)
    [CH]3CCNC[CH]3COc4ccc5[nH]ncc5c4    		 2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(1H-pyrazol-3-yl)methyl]benzamide
    13580
    AFN
    ZINC000033821191    		 2 C17 H14 O7 InChI=1S/C17H14O7/c1-21-9
    -4-10-14(13-8(19)5-22-17(
    13)23-10)15-12(9)6-2-3-7(
    18)11(6)16(20)24-15/h4,8,
    13,17,19H,2-3,5H2,1H3/t8-
    ,13-,17+/m0/s1;
    GACWFTLPANAFAK-GVLSTKRJSA-N    		 O=C5C=4C(=O)Oc3c1c(OC2OCC(O)C12)cc(OC)c3
    C=4CC5; COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)
    O3)C5C(COC5O2)O; COc1cc2O[CH]3OC[CH](O)[
    CH]3c2c4OC(=O)C5=C(CCC5=O)c14; COc1cc2O[
    C@H]3OC[C@H](O)[C@H]3c2c4OC(=O)C5=C(CCC5
    =O)c14; COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)
    O3)[C@@H]5[C@H](CO[C@@H]5O2)O    		 8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1
    13581
    AFO
    ZINC000058650021    		 1 C13 H26 O5 InChI=1S/C13H26O5/c1-2-3-
    4-5-6-7-8-17-13-12(16)11(
    15)10(9-14)18-13/h10-16H,
    2-9H2,1H3/t10-,11-,12+,13
    +/m1/s1;
    DULPXMOVQIYGDB-NDBYEHHHSA-N    		 CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]
    1O; CCCCCCCCOC1C(C(C(O1)CO)O)O; CCCCCCCC
    O[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O; O(
    CCCCCCCC)C1OC(C(O)C1O)CO; CCCCCCCCO[CH]1
    O[CH](CO)[CH](O)[CH]1O    		 octyl alpha-D-arabinofuranoside;
    octyl alpha-D-arabinoside;
    octyl D-arabinoside;
    octyl arabinoside
    13582
    AFP
    CHEMBL1089962
    ZINC000003869916    		 3 C6 H14 O12 P2 InChI=1S/C6H14O12P2/c7-4-
    3(1-16-19(10,11)12)18-6(9
    ,5(4)8)2-17-20(13,14)15/h
    3-5,7-9H,1-2H2,(H2,10,11,
    12)(H2,13,14,15)/t3-,4-,5
    +,6+/m1/s1;
    RNBGYGVWRKECFJ-ZXXMMSQZSA-N    		 C([C@@H]1[C@H]([C@@H]([C@@](O1)(COP(=O)(
    O)O)O)O)O)OP(=O)(O)O; O[CH]1[CH](O)[C](O
    )(CO[P](O)(O)=O)O[CH]1CO[P](O)(O)=O; O=P
    (O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O; C(C
    1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O;
    O[C@H]1[C@H](O)[C@](O)(CO[P](O)(O)=O)O[
    C@@H]1CO[P](O)(O)=O    		 1,6-di-O-phosphono-alpha-D-fructofuranose;
    ALPHA FRUCTOSE 1,6-DIPHOSPHATE;
    1,6-di-O-phosphono-alpha-D-fructose;
    1,6-di-O-phosphono-D-fructose;
    1,6-di-O-phosphono-fructose
    13583
    AFQ
    ZINC000058638975    		 2 C18 H25 N7 O InChI=1S/C18H25N7O/c1-20-
    18-22-13-8-12-14(23-17(19
    )25-16(12)26)11(15(13)24-
    18)6-7-21-9-10-4-2-3-5-10
    /h8,10,21H,2-7,9H2,1H3,(H
    2,20,22,24)(H3,19,23,25,2
    6);
    OTRZFAIJJHPZSL-UHFFFAOYSA-N    		 CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCC4CCCC4)c
    2n1)N; O=C1c3c(N=C(N1)N)c(c2nc(NC)nc2c3)
    CCNCC4CCCC4; CNc1[nH]c2cc3c(c(c2n1)CCNCC
    4CCCC4)N=C(NC3=O)N    		 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    13584
    AFR
    ZINC000095921361    		 1 C6 H9 F O5 InChI=1S/C6H9FO5/c7-6(2-8
    )5(11)4(10)3(9)1-12-6/h4-
    5,8,10-11H,1-2H2/t4-,5+,6
    -/m1/s1;
    VCJAHEOIRFFLTQ-NGJCXOISSA-N    		 O=C1C(O)C(O)C(F)(OC1)CO; C1C(=O)C(C(C(O1
    )(CO)F)O)O; OC[C@@]1(F)OCC(=O)[C@@H](O)[
    C@@H]1O; C1C(=O)[C@H]([C@@H]([C@](O1)(CO
    )F)O)O; OC[C]1(F)OCC(=O)[CH](O)[CH]1O    		 alpha-D-threo-hexo-2,5-diulo-5,1-pyranosyl fluoride;
    2-OXO-1,2,DIDEOXY-5F-D-GLUCOPYRANOSE;
    alpha-D-threo-hexo-2,5-diulo-5,1-syl fluoride;
    D-threo-hexo-2,5-diulo-5,1-syl fluoride;
    threo-hexo-2,5-diulo-5,1-syl fluoride
    13585
    AFS
    CHEMBL3989665
    ZINC000036387834    		 3 C5 H13 N2 O4 P InChI=1S/C5H13N2O4P/c1-3(
    6)5(8)7-4(2)12(9,10)11/h3
    -4H,6H2,1-2H3,(H,7,8)(H2,
    9,10,11)/t3-,4+/m0/s1;
    BHAYDBSYOBONRV-IUYQGCFVSA-N    		 C[C@H](N)C(=O)N[C@@H](C)[P](O)(O)=O; C[C
    @@H](C(=O)N[C@@H](C)P(=O)(O)O)N; O=C(NC(
    C)P(=O)(O)O)C(N)C; CC(C(=O)NC(C)P(=O)(O)
    O)N; C[CH](N)C(=O)N[CH](C)[P](O)(O)=O    		 N-[(1R)-1-phosphonoethyl]-L-alaninamide;
    Alafosfalin
    13586
    AFT
    CHEMBL1697694
    ZINC000000402671    		 2 C17 H12 O6 InChI=1S/C17H12O6/c1-20-1
    0-6-11-14(8-4-5-21-17(8)2
    2-11)15-13(10)7-2-3-9(18)
    12(7)16(19)23-15/h4-6,8,1
    7H,2-3H2,1H3/t8-,17+/m0/s
    1;
    OQIQSTLJSLGHID-WNWIJWBNSA-N    		 COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@H
    ]5C=CO[C@@H]5O2; COc1cc2O[C@H]3OC=C[C@H]
    3c2c4OC(=O)C5=C(CCC5=O)c14; COc1cc2c(c3c
    1C4=C(C(=O)CC4)C(=O)O3)C5C=COC5O2; COc1c
    c2O[CH]3OC=C[CH]3c2c4OC(=O)C5=C(CCC5=O)c
    14; O=C5C=4C(=O)Oc3c1c(OC2OC=CC12)cc(OC)
    c3C=4CC5    		 AFLATOXIN B1
    13587
    AFU
    CHEMBL4471416    		 4 C21 H22 N6 O InChI=1S/C21H22N6O/c22-20
    -19(21(28)26-17-4-6-23-7-
    5-17)13-16(14-25-20)15-2-
    1-3-18(12-15)27-10-8-24-9
    -11-27/h1-7,12-14,24H,8-1
    1H2,(H2,22,25)(H,23,26,28
    );
    YDMJAALVMGFGRY-UHFFFAOYSA-N    		 c1cc(ccn1)NC(=O)c2c(N)ncc(c2)c3cccc(c3)N
    4CCNCC4; c1cc(cc(c1)N2CCNCC2)c3cc(c(nc3)
    N)C(=O)Nc4ccncc4; Nc1ncc(cc1C(=O)Nc2ccnc
    c2)c3cccc(c3)N4CCNCC4    		 2-amino-5-[3-(piperazin-1-yl)phenyl]-N-(pyridin-4-yl)pyridine-3-carboxamide
    13588
    AFV    		 1 C26 H26 F N5 O2 InChI=1S/C26H26FN5O2/c27-
    24-6-4-17(12-23(24)26(33)
    30-15-20-3-1-2-9-29-20)22
    -8-10-28-13-19(22)16-34-2
    1-5-7-25-18(11-21)14-31-3
    2-25/h1-7,9,11-12,14,19,2
    2,28H,8,10,13,15-16H2,(H,
    30,33)(H,31,32)/t19-,22-/
    m0/s1;
    QPWJXBKNAUGRGE-UGKGYDQZSA-N    		 c1ccnc(c1)CNC(=O)c2cc(ccc2F)C3CCNCC3COc4
    ccc5c(c4)cn[nH]5; c1ccnc(c1)CNC(=O)c2cc(
    ccc2F)[C@@H]3CCNC[C@H]3COc4ccc5c(c4)cn[n
    H]5; Fc1ccc(cc1C(=O)NCc2ccccn2)[C@@H]3CC
    NC[C@H]3COc4ccc5[nH]ncc5c4; Fc1ccc(cc1C(
    =O)NCc2ccccn2)[CH]3CCNC[CH]3COc4ccc5[nH]
    ncc5c4; c1(c(cc(cc1)C4C(COc3cc2c(nnc2)cc
    3)CNCC4)C(=O)NCc5ncccc5)F    		 2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(pyridin-2-yl)methyl]benzamide
    13589
    AFW    		 1 C15 H13 Cl F3 N O InChI=1S/C15H13ClF3NO/c1-
    21-14-5-3-10(15(17,18)19)
    7-12(14)11-4-2-9(8-20)6-1
    3(11)16/h2-7H,8,20H2,1H3;
    VOTNOJWYNLDIBK-UHFFFAOYSA-N    		 COc1ccc(cc1c2ccc(cc2Cl)CN)C(F)(F)F; COc1
    ccc(cc1c2ccc(CN)cc2Cl)C(F)(F)F    		 [3-chloranyl-4-[2-methoxy-5-(trifluoromethyl)phenyl]phenyl]methanamine
    13590
    AFX
    ZINC000066166914    		 4 C11 H10 F N5 O3 InChI=1S/C11H10FN5O3/c12-
    5-4(1-18)8(19)9(20)7(5)17
    -3-16-6-10(13)14-2-15-11(
    6)17/h2-3,7,9,18,20H,1H2,
    (H2,13,14,15)/t7-,9+/m1/s
    1;
    DMGPQGOOCCLGOU-APPZFPTMSA-N    		 FC1=C(C(=O)C(O)C1n2c3ncnc(c3nc2)N)CO; Nc
    1ncnc2n(cnc12)[CH]3[CH](O)C(=O)C(=C3F)CO
    ; c1nc(c2c(n1)n(cn2)C3C(C(=O)C(=C3F)CO)O
    )N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C(=O)
    C(=C3F)CO)O)N; Nc1ncnc2n(cnc12)[C@H]3[C@
    H](O)C(=O)C(=C3F)CO    		 (4S,5S)-4-(6-amino-9H-purin-9-yl)-3-fluoro-5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one
    13591
    AFY    		 2 C16 H29 N2 O10 P S InChI=1S/C16H29N2O10PS/c1
    -15(2,8-28-29(24,25)26)13
    (22)14(23)18-4-3-11(19)17
    -5-6-30-16(7-12(20)21)9-2
    7-10-16/h13,22H,3-10H2,1-
    2H3,(H,17,19)(H,18,23)(H,
    20,21)(H2,24,25,26)/t13-/
    m0/s1;
    WYVQKYVITQEIME-ZDUSSCGKSA-N    		 CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=
    O)NCCSC1(COC1)CC(O)=O; CC(C)(COP(=O)(O)O
    )C(C(=O)NCCC(=O)NCCSC1(COC1)CC(=O)O)O; C
    C(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS
    C1(COC1)CC(=O)O)O; C(SC1(CC(O)=O)COC1)CN
    C(CCNC(C(C(C)(C)COP(O)(O)=O)O)=O)=O; CC(
    C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCC
    SC1(COC1)CC(O)=O    		 (3-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}oxetan-3-yl)acetic acid
    13592
    AFZ
    CHEMBL480523
    ZINC000006536320    		 0 C18 H16 N4 O InChI=1S/C18H16N4O/c19-17
    (20)13-5-1-11(2-6-13)15-9
    -16(23-10-15)12-3-7-14(8-
    4-12)18(21)22/h1-10H,(H3,
    19,20)(H3,21,22);
    FUKWHJZCIGIYGP-UHFFFAOYSA-N    		 NC(=N)c1ccc(cc1)c2occ(c2)c3ccc(cc3)C(N)=
    N; [N@H]=C(N)c3ccc(c2occ(c1ccc(C(=[N@H])
    N)cc1)c2)cc3; [H]N=C(c1ccc(cc1)c2cc(oc2)
    c3ccc(cc3)C(=N[H])N)N; [H]/N=C(\c1ccc(cc
    1)c2cc(oc2)c3ccc(cc3)/C(=N\[H])/N)/N    		 2,4-BIS(4-AMIDINOPHENYL)FURAN
    13593
    AG
    CHEMBL1230866
    DB14521    		 69 Ag InChI=1S/Ag/q+1;
    FOIXSVOLVBLSDH-UHFFFAOYSA-N    		 [Ag+] SILVER ION
    13594
    AG0
    CHEMBL490672
    DB11878    		 1 C29 H37 N5 O3 InChI=1S/C29H37N5O3/c1-5-
    22-14-20(15-23(6-2)31-22)
    11-12-29(21-9-7-8-10-21)1
    7-25(35)24(27(36)37-29)16
    -26-32-28-30-18(3)13-19(4
    )34(28)33-26/h13-15,21,35
    H,5-12,16-17H2,1-4H3/t29-
    /m1/s1;
    SLVAPEZTBDBAPI-GDLZYMKVSA-N    		 CCc1cc(cc(n1)CC)CCC2(CC(=C(C(=O)O2)Cc3nc
    4nc(cc(n4n3)C)C)O)C5CCCC5; CCc1cc(CC[C@@
    ]2(CC(=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)O)
    C5CCCC5)cc(CC)n1; CCc1cc(cc(n1)CC)CC[C@@
    ]2(CC(=C(C(=O)O2)Cc3nc4nc(cc(n4n3)C)C)O)
    C5CCCC5; CCc1cc(CC[C]2(CC(=C(Cc3nn4c(C)c
    c(C)nc4n3)C(=O)O2)O)C5CCCC5)cc(CC)n1; O=
    C2OC(C1CCCC1)(CC(O)=C2Cc3nc4nc(cc(n4n3)C
    )C)CCc5cc(nc(c5)CC)CC    		 (6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl]-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-5,6-dihydro-2H-pyran-2-one
    13595
    AG1    		 2 C27 H17 F N4 O7 Ru InChI=1S/C17H8FN3O3.C9H10
    NO3.CO.Ru/c18-6-3-9-12-13
    (17(24)21-16(12)23)11-8-4
    -7(22)1-2-10(8)20-15(11)1
    4(9)19-5-6;1-6(9(12)13)10
    -8(11)7-4-2-3-5-7;1-2;/h1
    -5H,(H3,19,20,21,22,23,24
    );2-6H,1H3,(H,10,11)(H,12
    ,13);;/q;;+1;+2/p-1/t;6-;
    ;/m.0../s1;
    JXIQPKSJUQUSLH-GXYYWVIJSA-M    		 CC(C(=O)O)NC(=O)C1(C=CC=C1)[Ru]2(n3c4ccc
    (cc4c5c3c6[n+]2cc(cc6c7c5C(=O)NC7=O)F)O)
    C#[O+]; C[C@H](NC(=O)C1(C=CC=C1)[Ru@]2(C
    #[O+])n3c4ccc(O)cc4c5c3c6c(cc(F)c[n+]26)
    c7C(=O)NC(=O)c57)C(O)=O; C[C@@H](C(=O)O)
    NC(=O)C1(C=CC=C1)[Ru@@]2(n3c4ccc(cc4c5c3
    c6[n+]2cc(cc6c7c5C(=O)NC7=O)F)O)C#[O+];
    O=C(O)C(NC(=O)C1(C=CC=C1)[Ru]7(C#[O+])n3
    c2c6c(c5c(c2c4c3ccc(O)c4)C(=O)NC5=O)cc(F
    )c[n+]67)C; C[CH](NC(=O)C1(C=CC=C1)[Ru]2
    (C#[O+])n3c4ccc(O)cc4c5c3c6c(cc(F)c[n+]2
    6)c7C(=O)NC(=O)c57)C(O)=O    		 RUTHENIUM PYRIDOCARBAZOLE
    13596
    AG2
    CHEMBL58343
    DB08838
    ZINC000001532560    		 67 C5 H14 N4 InChI=1S/C5H14N4/c6-3-1-2
    -4-9-5(7)8/h1-4,6H2,(H4,7
    ,8,9);
    QYPPJABKJHAVHS-UHFFFAOYSA-N    		 NCCCCNC(N)=N; [N@H]=C(N)NCCCCN; C(CCNC(=
    N)N)CN    		 AGMATINE;
    (4-AMINOBUTYL)GUANIDINE
    13597
    AG3    		 9 C8 H21 N5 InChI=1S/C8H21N5/c9-4-3-6
    -12-5-1-2-7-13-8(10)11/h1
    2H,1-7,9H2,(H4,10,11,13);
    XYCUJKFFVBCJEF-UHFFFAOYSA-N    		 [N@H]=C(N)NCCCCNCCCN; [H]N=C(N)NCCCCNCCC
    N; NCCCNCCCCNC(N)=N; [H]/N=C(/N)\NCCCCNC
    CCN    		 1-{4-[(3-aminopropyl)amino]butyl}guanidine;
    N1-aminopropylagmatine
    13598
    AG4
    CHEMBL1099124
    ZINC000049114129    		 4 C16 H19 N3 O4 S2 InChI=1S/C16H19N3O4S2/c1-
    23-9-5-8-18-15(20)14-10-1
    3(25(17,21)22)11-19-16(14
    )24-12-6-3-2-4-7-12/h2-4,
    6-7,10-11H,5,8-9H2,1H3,(H
    ,18,20)(H2,17,21,22);
    YFGZGDDAWQULRR-UHFFFAOYSA-N    		 COCCCNC(=O)c1cc(cnc1Sc2ccccc2)[S](N)(=O)
    =O; COCCCNC(=O)c1cc(cnc1Sc2ccccc2)S(=O)(
    =O)N    		 N-(3-methoxypropyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide
    13599
    AG5
    CHEMBL1094898
    ZINC000039716028    		 2 C20 H19 N3 O3 S2 InChI=1S/C20H19N3O3S2/c21
    -28(25,26)17-13-18(19(24)
    22-12-11-15-7-3-1-4-8-15)
    20(23-14-17)27-16-9-5-2-6
    -10-16/h1-10,13-14H,11-12
    H2,(H,22,24)(H2,21,25,26);
    MGWPMEUXUFQQAQ-UHFFFAOYSA-N    		 N[S](=O)(=O)c1cnc(Sc2ccccc2)c(c1)C(=O)NC
    Cc3ccccc3; c1ccc(cc1)CCNC(=O)c2cc(cnc2Sc
    3ccccc3)S(=O)(=O)N; O=S(=O)(c2cnc(Sc1ccc
    cc1)c(c2)C(=O)NCCc3ccccc3)N    		 N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide
    13600
    AG6    		 1 C35 H39 N3 O7 InChI=1S/C35H39N3O7/c1-2-
    12-28(19-21-31(39)27-17-1
    0-5-11-18-27)36-34(43)30(
    23-25-13-6-3-7-14-25)37-3
    3(42)29(20-22-32(40)41)38
    -35(44)45-24-26-15-8-4-9-
    16-26/h3-11,13-19,21,28-3
    0H,2,12,20,22-24H2,1H3,(H
    ,36,43)(H,37,42)(H,38,44)
    (H,40,41)/t28-,29-,30-/m0
    /s1;
    LKWUEIKYVLZLJI-DTXPUJKBSA-N    		 CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@
    H](CCC(O)=O)NC(=O)OCc2ccccc2)\C=C/C(=O)c
    3ccccc3; CCCC(C=CC(=O)c1ccccc1)NC(=O)C(C
    c2ccccc2)NC(=O)C(CCC(=O)O)NC(=O)OCc3cccc
    c3; CCC[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[
    CH](CCC(O)=O)NC(=O)OCc2ccccc2)C=CC(=O)c3
    ccccc3; CCC[C@@H](C=CC(=O)c1ccccc1)NC(=O
    )[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC
    (=O)OCc3ccccc3    		 N-[(benzyloxy)carbonyl]-L-alpha-glutamyl-N-[(1S)-4-oxo-4-phenyl-1-propylbut-2-en-1-yl]-L-phenylalaninamide
    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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