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  • Click # to view 2D diagram of the ligand.
  • 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 show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    14601 AKZ
    ZINC000098208661    		 0 C4 H9 N O4 InChI=1S/C4H9NO4/c5-2(4(8
    )9)1-3(6)7/h2,4,8-9H,1,5H
    2,(H,6,7)/t2-/m0/s1;
    LYEGQEPZJLIWSB-REOHCLBHSA-N    		 O=C(O)CC(N)C(O)O; C(C(C(O)O)N)C(=O)O; C(
    [C@@H](C(O)O)N)C(=O)O; N[CH](CC(O)=O)C(O
    )O; N[C@@H](CC(O)=O)C(O)O    		 (3S)-3-amino-4,4-dihydroxybutanoic acid
    14602 AL
    DB14519    		 2 Al InChI=1S/Al/q+3;
    REDXJYDRNCIFBQ-UHFFFAOYSA-N    		 [Al+3] ALUMINUM ION
    14603 AL0
    CHEMBL452715
    DB05540
    ZINC000004214744    		 2 C3 H7 N3 O4 InChI=1S/C3H7N3O4/c4-2(3(
    7)8)1-6(10)5-9/h2,10H,1,4
    H2,(H,7,8)/t2-/m0/s1;
    MLFKVJCWGUZWNV-REOHCLBHSA-N    		 O=C(O)C(N)CN(O)N=O; N[C@@H](CN(O)N=O)C(O
    )=O; C(C(C(=O)O)N)N(N=O)O; C([C@@H](C(=O
    )O)N)N(N=O)O; N[CH](CN(O)N=O)C(O)=O    		 3-[HYDROXY(NITROSO)AMINO]-L-ALANINE;
    L-ALANOSINE
    14604 AL1
    CHEMBL331858
    DB02602
    ZINC000003870866    		 1 C13 H14 N2 O5 S3 InChI=1S/C13H14N2O5S3/c1-
    20-11-4-2-3-10(8-11)15-6-
    5-9-7-12(22(14,16)17)21-1
    3(9)23(15,18)19/h2-4,7-8H
    ,5-6H2,1H3,(H2,14,16,17);
    ICIXQGGQPKFQRL-UHFFFAOYSA-N    		 O=S(=O)(c1sc3c(c1)CCN(c2cccc(OC)c2)S3(=O
    )=O)N; COc1cccc(c1)N2CCc3cc(sc3S2(=O)=O)
    S(=O)(=O)N; COc1cccc(c1)N2CCc3cc(sc3[S]2
    (=O)=O)[S](N)(=O)=O    		 3,,4-DIHYDRO-2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE;
    AL7182
    14605 AL2
    DB01964
    ZINC000003870877    		 1 C13 H14 N2 O6 S3 InChI=1S/C13H14N2O6S3/c1-
    21-9-4-2-8(3-5-9)15-7-11(
    16)10-6-12(23(14,17)18)22
    -13(10)24(15,19)20/h2-6,1
    1,16H,7H2,1H3,(H2,14,17,1
    8)/t11-/m0/s1;
    ZWTSOJQGEWPWGO-NSHDSACASA-N    		 COc1ccc(cc1)N2C[CH](O)c3cc(sc3[S]2(=O)=O
    )[S](N)(=O)=O; O=S(=O)(c1sc3c(c1)C(O)CN(
    c2ccc(OC)cc2)S3(=O)=O)N; COc1ccc(cc1)N2C
    C(c3cc(sc3S2(=O)=O)S(=O)(=O)N)O; COc1ccc
    (cc1)[N@@]2C[C@@H](c3cc(sc3S2(=O)=O)S(=O
    )(=O)N)O; COc1ccc(cc1)N2C[C@H](O)c3cc(sc
    3[S]2(=O)=O)[S](N)(=O)=O    		 3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPHENYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE;
    AL5424
    14606 AL3
    DB04089
    ZINC000003870875    		 1 C11 H12 N2 O5 S4 InChI=1S/C11H12N2O5S4/c12
    -21(15,16)10-4-8-9(14)6-1
    3(5-7-2-1-3-19-7)22(17,18
    )11(8)20-10/h1-4,9,14H,5-
    6H2,(H2,12,15,16)/t9-/m0/
    s1;
    HHPUQNGRNUOYCD-VIFPVBQESA-N    		 c1cc(sc1)CN2CC(c3cc(sc3S2(=O)=O)S(=O)(=O
    )N)O; N[S](=O)(=O)c1sc2c(c1)[C@@H](O)CN(
    Cc3sccc3)[S]2(=O)=O; c1cc(sc1)C[N@]2C[C@
    @H](c3cc(sc3S2(=O)=O)S(=O)(=O)N)O; N[S](
    =O)(=O)c1sc2c(c1)[CH](O)CN(Cc3sccc3)[S]2
    (=O)=O; O=S(=O)(c1sc3c(c1)C(O)CN(Cc2sccc
    2)S3(=O)=O)N    		 3,4-DIHYDRO-4-HYDROXY-2-(2-THIENYMETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE;
    AL5300
    14607 AL4
    DB03877
    ZINC000003870424    		 1 C11 H19 N3 O5 S3 InChI=1S/C11H19N3O5S3/c1-
    3-13-9-7-14(4-5-19-2)22(1
    7,18)11-8(9)6-10(20-11)21
    (12,15)16/h6,9,13H,3-5,7H
    2,1-2H3,(H2,12,15,16)/t9-
    /m0/s1;
    XACIEZJJSXJZMD-VIFPVBQESA-N    		 O=S(=O)(c1sc2c(c1)C(NCC)CN(CCOC)S2(=O)=O
    )N; CCNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)
    N)CCOC; CCN[CH]1CN(CCOC)[S](=O)(=O)c2sc(
    cc12)[S](N)(=O)=O; CCN[C@H]1CN(CCOC)[S](
    =O)(=O)c2sc(cc12)[S](N)(=O)=O; CCN[C@H]1
    C[N@](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCOC    		 (R)-4-ETHYLAMINO-3,4-DIHYDRO-2-(2-METHOYLETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE;
    AL4623
    14608 AL5
    DB07363
    ZINC000002047864    		 1 C12 H14 N2 O4 S3 InChI=1S/C12H14N2O4S3/c1-
    9-2-4-10(5-3-9)8-14-21(17
    ,18)12-7-6-11(19-12)20(13
    ,15)16/h2-7,14H,8H2,1H3,(
    H2,13,15,16);
    GUNRMHMEAWSZQE-UHFFFAOYSA-N    		 Cc1ccc(cc1)CNS(=O)(=O)c2ccc(s2)S(=O)(=O)
    N; Cc1ccc(CN[S](=O)(=O)c2sc(cc2)[S](N)(=
    O)=O)cc1; O=S(=O)(c1sc(cc1)S(=O)(=O)NCc2
    ccc(cc2)C)N    		 THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZYLAMIDE);
    AL5917
    14609 AL6
    DB04371
    ZINC000003870752    		 1 C13 H12 N2 O5 S3 InChI=1S/C13H12N2O5S3/c1-
    20-11-4-2-3-10(8-11)15-6-
    5-9-7-12(22(14,16)17)21-1
    3(9)23(15,18)19/h2-8H,1H3
    ,(H2,14,16,17);
    FBBLOSCXOZYUSS-UHFFFAOYSA-N    		 COc1cccc(c1)N2C=Cc3cc(sc3[S]2(=O)=O)[S](
    N)(=O)=O; COc1cccc(c1)N2C=Cc3cc(sc3S2(=O
    )=O)S(=O)(=O)N; O=S(=O)(c1sc3c(c1)C=CN(c
    2cccc(OC)c2)S3(=O)=O)N    		 2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-SULFINAMIDE-1,1-DIOXIDE;
    AL6528
    14610 AL7
    DB03221
    ZINC000003870429    		 1 C14 H17 N3 O5 S3 InChI=1S/C14H17N3O5S3/c1-
    16-12-8-17(9-4-3-5-10(6-9
    )22-2)25(20,21)14-11(12)7
    -13(23-14)24(15,18)19/h3-
    7,12,16H,8H2,1-2H3,(H2,15
    ,18,19)/t12-/m1/s1;
    RMOXCYSVWCHXII-GFCCVEGCSA-N    		 CN[C@@H]1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)
    N)c3cccc(c3)OC; CN[CH]1CN(c2cccc(OC)c2)[
    S](=O)(=O)c3sc(cc13)[S](N)(=O)=O; O=S(=O
    )(c1sc3c(c1)C(NC)CN(c2cccc(OC)c2)S3(=O)=
    O)N; CNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)
    N)c3cccc(c3)OC; CN[C@@H]1CN(c2cccc(OC)c2
    )[S](=O)(=O)c3sc(cc13)[S](N)(=O)=O    		 (S)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE;
    AL7099A
    14611 AL8
    DB02220    		 1 C14 H17 N3 O5 S3 InChI=1S/C14H17N3O5S3/c1-
    16-12-8-17(9-4-3-5-10(6-9
    )22-2)25(20,21)14-11(12)7
    -13(23-14)24(15,18)19/h3-
    7,12,16H,8H2,1-2H3,(H2,15
    ,18,19)/t12-/m0/s1;
    RMOXCYSVWCHXII-LBPRGKRZSA-N    		 CN[C@H]1CN(c2cccc(OC)c2)[S](=O)(=O)c3sc(
    cc13)[S](N)(=O)=O; CN[CH]1CN(c2cccc(OC)c
    2)[S](=O)(=O)c3sc(cc13)[S](N)(=O)=O; O=S
    (=O)(c1sc3c(c1)C(NC)CN(c2cccc(OC)c2)S3(=
    O)=O)N; CN[C@H]1C[N@@](S(=O)(=O)c2c1cc(s
    2)S(=O)(=O)N)c3cccc(c3)OC; CNC1CN(S(=O)(
    =O)c2c1cc(s2)S(=O)(=O)N)c3cccc(c3)OC    		 (R)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE;
    AL7089A
    14612 AL9
    DB03526
    ZINC000002047862    		 1 C12 H14 N2 O5 S3 InChI=1S/C12H14N2O5S3/c1-
    19-10-4-2-9(3-5-10)8-14-2
    2(17,18)12-7-6-11(20-12)2
    1(13,15)16/h2-7,14H,8H2,1
    H3,(H2,13,15,16);
    LRRAIRJIZOLGPR-UHFFFAOYSA-N    		 COc1ccc(CN[S](=O)(=O)c2sc(cc2)[S](N)(=O)
    =O)cc1; COc1ccc(cc1)CNS(=O)(=O)c2ccc(s2)
    S(=O)(=O)N; O=S(=O)(c1sc(cc1)S(=O)(=O)NC
    c2ccc(OC)cc2)N    		 N-[(4-METHOXYPHENYL)METHYL]2,5-THIOPHENEDESULFONAMIDE;
    AL5927
    14613 ALA
    CHEMBL279597
    DB00160
    ZINC000004658553    		 266 C3 H7 N O2 InChI=1S/C3H7NO2/c1-2(4)3
    (5)6/h2H,4H2,1H3,(H,5,6)/
    t2-/m0/s1;
    QNAYBMKLOCPYGJ-REOHCLBHSA-N    		 CC(C(=O)O)N; C[CH](N)C(O)=O; O=C(O)C(N)C
    ; C[C@H](N)C(O)=O; C[C@@H](C(=O)O)N    		 ALANINE
    14614 ALB
    DB02724    		 2 C37 H57 Fe N12 O18 S InChI=1S/C37H57N12O18S.Fe
    /c1-17(51)47(65)12-5-8-20
    (38)30(57)40-21(9-6-13-48
    (66)18(2)52)31(58)41-22(1
    0-7-14-49(67)19(3)53)32(5
    9)42-23(16-50)33(60)44-25
    (35(61)62)26(54)29-27(55)
    28(56)34(68-29)46-15-11-2
    4(43-36(39)63)45(4)37(46)
    64;/h11,15,20-23,25-29,34
    ,50,54-56H,5-10,12-14,16,
    38H2,1-4H3,(H2,39,63)(H,4
    0,57)(H,41,58)(H,42,59)(H
    ,44,60)(H,61,62);/q-3;+3/
    b43-24-;/t20-,21-,22+,23+
    ,25-,26-,27+,28+,29-,34-;
    /m1./s1;
    RQZRKFJHRUDTLB-OOXACHQASA-N    		 CN1C(=O)N(C=CC1=NC(N)=O)[C@@H]2S[C@@H]([
    C@@H](O)[C@@H]2O)[C@H](O)[C@@H](NC(=O)[C
    @H](CO)NC(=O)[C@@H]3CCC[N@@](O[Fe]4O[N@]
    (CCC[C@@H](N)C(=O)N[C@H](CCC[N@@](O4)C(=
    O)C)C(=O)N3)C(=O)C)C(=O)C)C(O)=O; CC1=O[
    Fe]2345O=C(N(O2)CCC[C@H](NC(=O)[C@@H](CC
    CN1O3)NC(=O)C(CCCN(O4)C(=O5)C)N)C(=O)N[C
    @@H](CO)C(=O)N[C@H]([C@H]([C@@H]6[C@H]([
    C@@H]([C@@H](S6)N7C=CC(=NC(=O)N)N(C7=O)C
    )O)O)O)C(=O)O)C; CC1=O[Fe]2345O=C(N(O2)C
    CCC(C(=O)NC(CCCN(O3)C(=O4)C)C(=O)NC(CO)C
    (=O)NC(C(C6C(C(C(S6)N7C=CC(=NC(=O)N)N(C7
    =O)C)O)O)O)C(=O)O)NC(=O)C(CCCN1O5)N)C; C
    N1C(=O)N(C=CC1=NC(N)=O)[CH]2S[CH]([CH](O
    )[CH]2O)[CH](O)[CH](NC(=O)[CH](CO)NC(=O)
    [CH]3CCC[N](O[Fe]4O[N](CCC[CH](N)C(=O)N[
    CH](CCC[N](O4)C(=O)C)C(=O)N3)C(=O)C)C(=O
    )C)C(O)=O    		 DELTA-2-ALBOMYCIN A1
    14615 ALC
    CHEMBL383208
    DB02884
    ZINC000012368795    		 2 C9 H17 N O2 InChI=1S/C9H17NO2/c10-8(9
    (11)12)6-7-4-2-1-3-5-7/h7
    -8H,1-6,10H2,(H,11,12)/t8
    -/m0/s1;
    ORQXBVXKBGUSBA-QMMMGPOBSA-N    		 O=C(O)C(N)CC1CCCCC1; C1CCC(CC1)CC(C(=O)O
    )N; N[CH](CC1CCCCC1)C(O)=O; C1CCC(CC1)C[
    C@@H](C(=O)O)N; N[C@@H](CC1CCCCC1)C(O)=O    		 2-AMINO-3-CYCLOHEXYL-PROPIONIC ACID
    14616 ALD
    ZINC000015295122    		 38 C26 H43 N3 O5 InChI=1S/C26H43N3O5/c1-17
    (2)12-21(15-30)27-24(31)2
    2(13-18(3)4)28-25(32)23(1
    4-19(5)6)29-26(33)34-16-2
    0-10-8-7-9-11-20/h7-11,17
    -19,21-23,30H,12-16H2,1-6
    H3,(H,27,31)(H,28,32)(H,2
    9,33)/t21-,22-,23-/m0/s1;
    WUJQMWDTZKIKQZ-VABKMULXSA-N    		 CC(C)CC(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C
    )NC(=O)OCc1ccccc1; CC(C)C[CH](CO)NC(=O)[
    CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1c
    cccc1; O=C(NC(CC(C)C)CO)C(NC(=O)C(NC(=O)
    OCc1ccccc1)CC(C)C)CC(C)C; CC(C)C[C@@H](C
    O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)
    NC(=O)OCc1ccccc1    		 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide
    14617 ALE
    CHEMBL679
    DB00668
    ZINC000000039089    		 9 C9 H13 N O3 InChI=1S/C9H13NO3/c1-10-5
    -9(13)6-2-3-7(11)8(12)4-6
    /h2-4,9-13H,5H2,1H3/t9-/m
    0/s1;
    UCTWMZQNUQWSLP-VIFPVBQESA-N    		 CNC[C@@H](c1ccc(c(c1)O)O)O; CNCC(c1ccc(c
    (c1)O)O)O; CNC[C@H](O)c1ccc(O)c(O)c1; CN
    C[CH](O)c1ccc(O)c(O)c1; Oc1ccc(cc1O)C(O)
    CNC    		 L-EPINEPHRINE;
    ADRENALINE
    14618 ALF
    DB04444    		 473 Al F4 InChI=1S/Al.4FH/h;4*1H/q+
    3;;;;/p-4;
    UYOMQIYKOOHAMK-UHFFFAOYSA-J    		 F[Al-](F)(F)F TETRAFLUOROALUMINATE ION
    14619 ALG
    CHEMBL21157
    ZINC000001532820    		 1 C5 H11 N3 O2 InChI=1S/C5H11N3O2/c6-5(7
    )8-3-1-2-4(9)10/h1-3H2,(H
    ,9,10)(H4,6,7,8);
    TUHVEAJXIMEOSA-UHFFFAOYSA-N    		 C(CC(=O)O)CNC(=N)N; O=C(O)CCCNC(=[N@H])N
    ; NC(=N)NCCCC(O)=O; [H]/N=C(\N)/NCCCC(=O
    )O    		 4-carbamimidamidobutanoic acid
    14620 ALH
    CHEMBL75680
    DB07364
    ZINC000002540737    		 2 C16 H17 N3 O InChI=1S/C16H17N3O/c1-2-3
    -4-13-14(11-5-7-12(20)8-6
    -11)19-16-15(13)17-9-10-1
    8-16/h5-10,20H,2-4H2,1H3,
    (H,18,19);
    PRIGRJPRGZCFAS-UHFFFAOYSA-N    		 CCCCc1c2c([nH]c1c3ccc(cc3)O)nccn2; n1c3c
    (ncc1)c(c(c2ccc(O)cc2)n3)CCCC; CCCCc1c([
    nH]c2nccnc12)c3ccc(O)cc3    		 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE;
    ALOISINE A
    14621 ALI
    DB03539
    ZINC000033821201    		 2 C8 H12 N2 O4 InChI=1S/C8H12N2O4/c1-9-8
    -10-4-6(13)5(12)3(2-11)7(
    4)14-8/h3-7,11-13H,1-2H2/
    t3-,4-,5-,6-,7+/m1/s1;
    YJMIXNAZGREWGZ-GKHCUFPYSA-N    		 C=NC1=NC2C(C(C(C2O1)CO)O)O; C=NC1=N[C@@H
    ]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O; O
    C[CH]1[CH](O)[CH](O)[CH]2N=C(O[CH]12)N=C
    ; N1=C(\N=C)OC2C1C(O)C(O)C2CO; OC[C@@H]1
    [C@@H](O)[C@H](O)[C@H]2N=C(O[C@@H]12)N=C    		 METHYL N-ACETYL ALLOSAMINE;
    (4R,5R,6R)-6-(HYDROXYMETHYL)-2-(METHYLENEAMINO)-4,5,6,6A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]OXAZOLE-4,5-DIOL
    14622 ALJ
    DB04433
    ZINC000013584769    		 2 C11 H19 N5 O2 InChI=1S/C11H19N5O2/c12-1
    1(13)14-5-1-3-7-10(18)16-
    6-2-4-8(16)9(17)15-7/h7-8
    H,1-6H2,(H,15,17)(H4,12,1
    3,14)/t7-,8-/m0/s1;
    ZRJHYOXNWCMGMW-YUMQZZPRSA-N    		 NC(N)=NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O;
    NC(N)=NCCC[CH]1NC(=O)[CH]2CCCN2C1=O; C1
    C[C@H]2C(=O)N[C@H](C(=O)N2C1)CCCN=C(N)N;
    C1CC2C(=O)NC(C(=O)N2C1)CCCN=C(N)N; O=C1
    N2C(C(=O)NC1CCC/N=C(\N)N)CCC2    		 CYCLO-(L-ARGININE-L-PROLINE) INHIBITOR;
    N''-{3-[(3S,8AR)-1,4-DIOXOOCTAHYDROPYRROLO[1,2-A]PYRAZIN-3-YL]PROPYL}GUANIDINE
    14623 ALK 12 C3 H9 O4 P InChI=1S/C3H9O4P/c1-3(4)8
    (5,6)7-2/h3-4H,1-2H3,(H,5
    ,6)/t3-/m1/s1;
    BAMHLGPGGHPFTF-GSVOUGTGSA-N    		 C[C@H](O)P(=O)(O)OC; CC(O)P(=O)(O)OC; CO
    [P](O)(=O)[CH](C)O; CO[P](O)(=O)[C@H](C)
    O    		 methoxy-[(1~{R})-1-oxidanylethyl]phosphinic acid
    14624 ALL
    ZINC000004095659    		 14 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-QZABAPFNSA-N    		 C1(C(C(C(C(CO)O1)O)O)O)O; 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[C@H]1O[C@@H](O)[C
    @H](O)[C@H](O)[C@@H]1O; OC[CH]1O[CH](O)[
    CH](O)[CH](O)[CH]1O    		 beta-D-allopyranose;
    beta-D-allose;
    D-allose;
    allose;
    D-ALLOPYRANOSE
    14625 ALM 0 C4 H9 N O InChI=1S/C4H9NO/c1-3(5)4(
    2)6/h3H,5H2,1-2H3/t3-/m0/
    s1;
    OLYWGXUJESDUAC-VKHMYHEASA-N    		 C[C@@H](C(=O)C)N; C[C@H](N)C(C)=O; O=C(C
    )C(N)C; CC(C(=O)C)N; C[CH](N)C(C)=O    		 1-METHYL-ALANINAL;
    3-AMINO-BUTAN-2-ONE
    14626 ALN
    DB07365
    ZINC000000391807    		 1 C13 H13 N O2 InChI=1S/C13H13NO2/c14-12
    (13(15)16)8-10-6-3-5-9-4-
    1-2-7-11(9)10/h1-7,12H,8,
    14H2,(H,15,16)/t12-/m0/s1;
    OFYAYGJCPXRNBL-LBPRGKRZSA-N    		 N[C@@H](Cc1cccc2ccccc12)C(O)=O; N[CH](Cc
    1cccc2ccccc12)C(O)=O; O=C(O)C(N)Cc2cccc1
    ccccc12; c1ccc2c(c1)cccc2CC(C(=O)O)N; c1
    ccc2c(c1)cccc2C[C@@H](C(=O)O)N    		 NAPHTHALEN-2-YL-3-ALANINE
    14627 ALO
    CHEMBL59238
    ZINC000001747072    		 5 C4 H9 N O3 InChI=1S/C4H9NO3/c1-2(6)3
    (5)4(7)8/h2-3,6H,5H2,1H3,
    (H,7,8)/t2-,3-/m0/s1;
    AYFVYJQAPQTCCC-HRFVKAFMSA-N    		 C[C@H](O)[C@H](N)C(O)=O; O=C(O)C(N)C(O)C
    ; CC(C(C(=O)O)N)O; C[C@@H]([C@@H](C(=O)O
    )N)O; C[CH](O)[CH](N)C(O)=O    		 ALLO-THREONINE
    14628 ALP
    ZINC000005963858    		 5 C9 H15 N O5 S InChI=1S/C9H15NO5S/c1-9(2
    )5(8(14)15)10-6(16-9)4(3-
    11)7(12)13/h4-6,10-11H,3H
    2,1-2H3,(H,12,13)(H,14,15
    )/t4-,5+,6-/m1/s1;
    NVIIKEPLEZSMNU-NGJCXOISSA-N    		 CC1(C(NC(S1)C(CO)C(=O)O)C(=O)O)C; CC1([C
    @@H](N[C@H](S1)[C@@H](CO)C(=O)O)C(=O)O)C
    ; CC1(C)S[CH](N[CH]1C(O)=O)[CH](CO)C(O)=
    O; CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@@H](CO
    )C(O)=O; O=C(O)C(CO)C1SC(C(C(=O)O)N1)(C)
    C    		 2-(1-CARBOXY-2-HYDROXY-ETHYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
    14629 ALQ
    CHEMBL108778
    DB02531
    ZINC000000901420    		 4 C4 H8 O2 InChI=1S/C4H8O2/c1-3(2)4(
    5)6/h3H,1-2H3,(H,5,6);
    KQNPFQTWMSNSAP-UHFFFAOYSA-N    		 CC(C)C(O)=O; CC(C)C(=O)O; O=C(O)C(C)C 2-METHYL-PROPIONIC ACID
    14630 ALR
    CHEMBL63055
    DB02020
    ZINC000003871501    		 2 C14 H9 N O4 InChI=1S/C14H9NO4/c16-11(
    17)7-15-13(18)9-5-1-3-8-4
    -2-6-10(12(8)9)14(15)19/h
    1-6H,7H2,(H,16,17);
    GCUCIFQCGJIRNT-UHFFFAOYSA-N    		 OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23; c1cc
    2cccc3c2c(c1)C(=O)N(C3=O)CC(=O)O; O=C2c1
    c3c(ccc1)cccc3C(=O)N2CC(=O)O    		 ALRESTATIN
    14631 ALS
    DB02735
    ZINC000263620751    		 0 C3 H7 N O7 S InChI=1S/C3H7NO7S/c4-1(2(
    5)6)3(7)11-12(8,9)10/h1,3
    ,7H,4H2,(H,5,6)(H,8,9,10)
    /t1-,3+/m1/s1;
    MNJOBAOHZQQXIK-GPKNORDASA-N    		 C(C(C(OS(O)(=O)=O)O)N)(O)=O; N[CH]([CH](
    O)O[S](O)(=O)=O)C(O)=O; N[C@@H]([C@@H](O
    )O[S](O)(=O)=O)C(O)=O; C(C(O)OS(=O)(=O)O
    )(C(=O)O)N; [C@H]([C@@H](O)OS(=O)(=O)O)(
    C(=O)O)N    		 (3S)-3-(sulfooxy)-L-serine
    14632 ALT 0 C3 H7 N O S InChI=1S/C3H7NOS/c1-2(4)3
    (5)6/h2H,4H2,1H3,(H,5,6)/
    t2-/m0/s1;
    YXXURDJTDAAEPH-REOHCLBHSA-N    		 S=C(O)C(N)C; C[CH](N)C(O)=S; C[C@H](N)C(
    O)=S; CC(C(=S)O)N; C[C@@H](C(=S)O)N    		 THIOALANINE
    14633 ALU
    CHEMBL1230956    		 6 C3 H7 O4 P InChI=1S/C3H7O4P/c1-3(4)8
    (5,6)7-2/h1-2H3,(H,5,6);
    QECABVMKPMRCRZ-UHFFFAOYSA-N    		 CO[P](O)(=O)C(C)=O; CC(=O)P(=O)(O)OC; CC
    (=O)[P@](=O)(O)OC; CO[P@](O)(=O)C(C)=O;
    O=C(C)P(=O)(O)OC    		 METHYL HYDROGEN (S)-ACETYLPHOSPHONATE
    14634 ALV 0 C3 H9 N O2 InChI=1S/C3H9NO2/c1-2(4)3
    (5)6/h2-3,5-6H,4H2,1H3/t2
    -/m0/s1;
    QEKPBYCXURULNE-REOHCLBHSA-N    		 C[C@H](N)C(O)O; CC(C(O)O)N; C[CH](N)C(O)
    O; OC(O)C(N)C; C[C@@H](C(O)O)N    		 (2S)-2-aminopropane-1,1-diol
    14635 ALW
    ZINC000004095934    		 0 C12 H15 N3 O3 S InChI=1S/C12H15N3O3S/c1-3
    -6-19(17)8-4-5-9-10(7-8)1
    4-11(13-9)15-12(16)18-2/h
    4-5,7H,3,6H2,1-2H3,(H2,13
    ,14,15,16)/t19-/m0/s1;
    VXTGHWHFYNYFFV-IBGZPJMESA-N    		 O=S(c2ccc1c(nc(n1)NC(=O)OC)c2)CCC; CCC[S
    ](=O)c1ccc2[nH]c(NC(=O)OC)nc2c1; CCCS(=O
    )c1ccc2c(c1)nc([nH]2)NC(=O)OC; CCC[S@](=
    O)c1ccc2[nH]c(NC(=O)OC)nc2c1    		 METHYL 5-(PROPYLSULFINYL)-1H-BENZIMIDAZOL-2-YLCARBAMATE;
    ALBENDAZOLE SULPHOXIDE
    14636 ALX
    ZINC000197875193    		 6 C6 H13 O9 P InChI=1S/C6H13O9P/c7-1-2-
    3(8)4(9)5(6(10)14-2)15-16
    (11,12)13/h2-10H,1H2,(H2,
    11,12,13)/t2-,3-,4+,5-,6+
    /m1/s1;
    SIUIENVKPUKAHD-DVKNGEFBSA-N    		 OC[C@H]1O[C@H](O)[C@H](O[P](O)(O)=O)[C@@
    H](O)[C@@H]1O; O=P(OC1C(O)C(O)C(OC1O)CO)
    (O)O; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](
    O1)O)OP(=O)(O)O)O)O)O; C(C1C(C(C(C(O1)O)
    OP(=O)(O)O)O)O)O; OC[CH]1O[CH](O)[CH](O[
    P](O)(O)=O)[CH](O)[CH]1O    		 2-O-phosphono-alpha-D-glucopyranose;
    2-O-phosphono-alpha-D-glucose;
    2-O-phosphono-D-glucose;
    2-O-phosphono-glucose
    14637 ALY
    CHEMBL1230958
    ZINC000001529433    		 12 C8 H16 N2 O3 InChI=1S/C8H16N2O3/c1-6(1
    1)10-5-3-2-4-7(9)8(12)13/
    h7H,2-5,9H2,1H3,(H,10,11)
    (H,12,13)/t7-/m0/s1;
    DTERQYGMUDWYAZ-ZETCQYMHSA-N    		 CC(=O)NCCCC[C@H](N)C(O)=O; CC(=O)NCCCC[C
    H](N)C(O)=O; CC(=O)NCCCCC(C(=O)O)N; CC(=
    O)NCCCC[C@@H](C(=O)O)N; O=C(NCCCCC(N)C(=
    O)O)C    		 N(6)-ACETYLLYSINE
    14638 ALZ
    DB07366
    ZINC000003874384    		 1 C17 H26 N4 O3 InChI=1S/C17H26N4O3/c18-1
    0-4-5-11-19-20-16(22)15-9
    -6-12-21(15)17(23)24-13-1
    4-7-2-1-3-8-14/h1-3,7-8,1
    5,19H,4-6,9-13,18H2,(H,20
    ,22)/t15-/m0/s1;
    MOCIXHUQBOUBAK-HNNXBMFYSA-N    		 O=C(OCc1ccccc1)N2C(C(=O)NNCCCCN)CCC2; c1
    ccc(cc1)COC(=O)N2CCC[C@H]2C(=O)NNCCCCN;
    NCCCCNNC(=O)[C@@H]1CCCN1C(=O)OCc2ccccc2;
    c1ccc(cc1)COC(=O)N2CCCC2C(=O)NNCCCCN; N
    CCCCNNC(=O)[CH]1CCCN1C(=O)OCc2ccccc2    		 2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER
    14639 AM 0 Am InChI=1S/Am/q+3;
    LXQXZNRPTYVCNG-UHFFFAOYSA-N    		 [Am+3] AMERICIUM ION
    14640 AM0
    CHEMBL271131
    ZINC000029136121    		 1 C25 H23 N7 O3 InChI=1S/C25H23N7O3/c1-33
    -20-13-17(14-21(34-2)22(2
    0)35-3)28-23-26-15-27-24(
    31-23)32-19-12-8-7-11-18(
    19)30-25(32)29-16-9-5-4-6
    -10-16/h4-15H,1-3H3,(H,29
    ,30)(H,26,27,28,31);
    OYDJAYPDIUTXRU-UHFFFAOYSA-N    		 COc1cc(cc(c1OC)OC)Nc2ncnc(n2)n3c4ccccc4n
    c3Nc5ccccc5; COc1cc(Nc2ncnc(n2)n3c(Nc4cc
    ccc4)nc5ccccc35)cc(OC)c1OC; O(c1cc(cc(OC
    )c1OC)Nc2ncnc(n2)n3c5ccccc5nc3Nc4ccccc4)
    C    		 N-phenyl-1-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}-1H-benzimidazol-2-amine
    14641 AM1
    CHEMBL12442    		 6 C8 H10 N2 O5 InChI=1S/C8H10N2O5/c1-3-4
    (2-5(9)7(11)12)6(8(13)14)
    10-15-3/h5H,2,9H2,1H3,(H,
    11,12)(H,13,14);
    JDNMYUBSFDGCSX-UHFFFAOYSA-N    		 Cc1c(c(no1)C(=O)O)CC(C(=O)O)N; O=C(O)c1n
    oc(c1CC(C(=O)O)N)C; Cc1onc(C(O)=O)c1CC(N
    )C(O)=O    		 (S)-2-AMINO-3-(3-CARBOXY-5-METHYLISOXAZOL-4-YL)PROPIONIC ACID;
    ACPA
    14642 AM2
    CHEMBL1230961
    DB04626
    ZINC000008214486    		 14 C21 H41 N5 O11 InChI=1S/C21H41N5O11/c1-2
    6-11-14(30)18-8(33-20(11)
    37-21-16(32)13(29)10(25)9
    (4-27)34-21)3-7(24)19(36-
    18)35-17-6(23)2-5(22)12(2
    8)15(17)31/h5-21,26-32H,2
    -4,22-25H2,1H3/t5-,6+,7-,
    8+,9-,10-,11+,12+,13+,14-
    ,15-,16-,17-,18+,19+,20-,
    21-/m1/s1;
    XZNUGFQTQHRASN-XQENGBIVSA-N    		 CNC1C(C2C(CC(C(O2)OC3C(CC(C(C3O)O)N)N)N)
    OC1OC4C(C(C(C(O4)CO)N)O)O)O; O3C(OC1OC(C
    O)C(N)C(O)C1O)C(NC)C(O)C4OC(OC2C(N)CC(N)
    C(O)C2O)C(N)CC34; CN[CH]1[CH](O)[CH]2O[C
    H](O[CH]3[CH](N)C[CH](N)[CH](O)[CH]3O)[C
    H](N)C[CH]2O[CH]1O[CH]4O[CH](CO)[CH](N)[
    CH](O)[CH]4O; CN[C@H]1[C@H]([C@@H]2[C@H]
    (C[C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C
    @@H]([C@H]3O)O)N)N)N)O[C@@H]1O[C@@H]4[C@
    @H]([C@H]([C@@H]([C@H](O4)CO)N)O)O)O; CN
    [C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@
    H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C
    [C@@H]2O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](N
    )[C@H](O)[C@H]4O    		 APRAMYCIN;
    NEBRAMYCIN II;
    4-O-(3ALPHA-AMINO-6ALPHA-((4-AMINO-4-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY)-2,3,4,5ABETA,6,7,8,8AALPHA-OCTAHYDRO-8BETA-HYDROXY-7BETA-(METHYLAMINO)PYRANO(3,2-B)PYRAN-2ALPHA-YL)-2-DEOXY-D-STREPTAMINE
    14643 AM3
    DB07367
    ZINC000038377610    		 4 C15 H28 N2 O5 InChI=1S/C15H28N2O5/c1-2-
    3-4-5-6-7-8-16-15-17-10(9
    -22-15)11(18)12(19)13(20)
    14(17)21/h10-14,18-21H,2-
    9H2,1H3/b16-15-/t10-,11+,
    12+,13-,14+/m1/s1;
    QJILQIWQVOAQBB-FOERHGQSSA-N    		 N(=C1\OCC2N1C(O)C(O)C(O)C2O)\CCCCCCCC; C
    CCCCCCCN=C1OC[C@@H]2[C@H](O)[C@H](O)[C@@
    H](O)[C@H](O)N12; CCCCCCCC/N=C\1/N2[C@H]
    (CO1)[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O;
    CCCCCCCCN=C1OC[CH]2[CH](O)[CH](O)[CH](O
    )[CH](O)N12; CCCCCCCCN=C1N2C(CO1)C(C(C(C
    2O)O)O)O    		 (3Z,5S,6R,7S,8S,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
    14644 AM4
    CHEMBL186483
    DB07368
    ZINC000001706264    		 1 C8 H10 N2 O2 S InChI=1S/C8H10N2O2S/c1-13
    (11,12)7-4-2-6(3-5-7)8(9)
    10/h2-5H,1H3,(H3,9,10);
    ANPBNAUKOUYEGJ-UHFFFAOYSA-N    		 C[S](=O)(=O)c1ccc(cc1)C(N)=N; O=S(=O)(c1
    ccc(C(=[N@H])N)cc1)C; CS(=O)(=O)c1ccc(cc
    1)C(=N)N    		 4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE
    14645 AM5
    CHEMBL408070
    ZINC000053206577    		 1 C31 H30 F3 N7 O2 InChI=1S/C31H30F3N7O2/c1-
    20-6-7-21(28(42)37-24-5-3
    -4-22(17-24)31(32,33)34)1
    6-27(20)29(43)38-25-18-35
    -30(36-19-25)39-23-8-10-2
    6(11-9-23)41-14-12-40(2)1
    3-15-41/h3-11,16-19H,12-1
    5H2,1-2H3,(H,37,42)(H,38,
    43)(H,35,36,39);
    JZLAJYOZJKREKH-UHFFFAOYSA-N    		 FC(F)(F)c1cccc(c1)NC(=O)c2cc(c(cc2)C)C(=
    O)Nc3cnc(nc3)Nc4ccc(cc4)N5CCN(C)CC5; Cc1
    ccc(cc1C(=O)Nc2cnc(nc2)Nc3ccc(cc3)N4CCN(
    CC4)C)C(=O)Nc5cccc(c5)C(F)(F)F; CN1CCN(C
    C1)c2ccc(Nc3ncc(NC(=O)c4cc(ccc4C)C(=O)Nc
    5cccc(c5)C(F)(F)F)cn3)cc2    		 4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
    14646 AM6
    CHEMBL271140
    ZINC000053059129    		 1 C32 H32 F3 N7 O2 InChI=1S/C32H32F3N7O2/c1-
    20-7-8-23(38-29(43)26-5-4
    -6-28(21(26)2)32(33,34)35
    )17-27(20)30(44)39-24-18-
    36-31(37-19-24)40-22-9-11
    -25(12-10-22)42-15-13-41(
    3)14-16-42/h4-12,17-19H,1
    3-16H2,1-3H3,(H,38,43)(H,
    39,44)(H,36,37,40);
    YNJXLRWECIJSPA-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O
    )c5cccc(c5C)C(F)(F)F)ccc4C)cn3)cc2; Cc1c
    cc(cc1C(=O)Nc2cnc(nc2)Nc3ccc(cc3)N4CCN(C
    C4)C)NC(=O)c5cccc(c5C)C(F)(F)F; FC(F)(F)
    c1cccc(c1C)C(=O)Nc2cc(c(cc2)C)C(=O)Nc3cn
    c(nc3)Nc4ccc(cc4)N5CCN(C)CC5    		 2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide
    14647 AM7
    CHEMBL505896    		 2 C35 H35 F N4 O5 InChI=1S/C35H35FN4O5/c1-3
    9-34(19-24-7-4-3-5-8-24)3
    8-23-27(35(39)41)25-9-10-
    31(28(36)20-25)45-30-11-1
    2-37-29-22-33(32(42-2)21-
    26(29)30)44-16-6-13-40-14
    -17-43-18-15-40/h3-5,7-12
    ,20-23H,6,13-19H2,1-2H3;
    PEGWVOKOYYAQEV-UHFFFAOYSA-N    		 CN1C(=NC=C(C1=O)c2ccc(c(c2)F)Oc3ccnc4c3c
    c(c(c4)OCCCN5CCOCC5)OC)Cc6ccccc6; COc1cc
    2c(Oc3ccc(cc3F)C4=CN=C(Cc5ccccc5)N(C)C4=
    O)ccnc2cc1OCCCN6CCOCC6; O=C1N(C(=NC=C1c5
    ccc(Oc4ccnc3cc(OCCCN2CCOCC2)c(OC)cc34)c(
    F)c5)Cc6ccccc6)C    		 2-benzyl-5-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-3-methylpyrimidin-4(3H)-one
    14648 AM8
    DB07369
    ZINC000016052528    		 1 C23 H22 Cl N3 O3 S InChI=1S/C23H22ClN3O3S/c1
    -13-14(2)22(25-15(13)3)12
    -20-19-11-18(8-9-21(19)26
    -23(20)28)31(29,30)27(4)1
    7-7-5-6-16(24)10-17/h5-11
    ,25H,12H2,1-4H3;
    YMJLSOJLEXWATP-UHFFFAOYSA-N    		 Cc1c(c([nH]c1C)CC2=C3C=C(C=CC3=NC2=O)S(=
    O)(=O)N(C)c4cccc(c4)Cl)C; CN(c1cccc(Cl)c
    1)[S](=O)(=O)C2=CC3=C(Cc4[nH]c(C)c(C)c4C
    )C(=O)N=C3C=C2; Clc1cccc(c1)N(C)S(=O)(=O
    )C4=CC=2C(=NC(=O)C=2Cc3c(c(c(n3)C)C)C)C=
    C4    		 N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide
    14649 AM9
    CHEMBL410295
    ZINC000053214756    		 1 C31 H30 N8 O InChI=1S/C31H30N8O/c1-20-
    7-6-8-21(2)27(20)39-29(40
    )24-19-32-30(35-28(24)38-
    26-10-5-4-9-25(26)34-31(3
    8)39)33-22-11-13-23(14-12
    -22)37-17-15-36(3)16-18-3
    7/h4-14,19H,15-18H2,1-3H3
    ,(H,32,33,35);
    BHJJWVDKNXABFS-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(c5nc6cccc
    c6n5c4n3)c7c(C)cccc7C)cc2; Cc1cccc(c1N2c
    3nc4ccccc4n3-c5c(cnc(n5)Nc6ccc(cc6)N7CCN
    (CC7)C)C2=O)C; O=C3N(c1c(cccc1C)C)c6nc7c
    cccc7n6c2nc(ncc23)Nc4ccc(cc4)N5CCN(C)CC5    		 6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one
    14650 AMA 0 C13 H19 N2 O9 P InChI=1/C13H19N2O9P/c1-7-
    11(18)9(8(4-14-7)6-24-25(
    21,22)23)5-15-13(2,12(19)
    20)3-10(16)17/h4,15,18H,3
    ,5-6H2,1-2H3,(H,16,17)(H,
    19,20)(H2,21,22,23)/t13-/
    m0/s1/f/h16,19,21-22H;
    ZFKRUCNEKPIDBK-LDTOWYNPDC    		 Cc1ncc(CO[P](O)(O)=O)c(CN[C@@](C)(CC(O)=
    O)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C
    NC(C)(CC(=O)O)C(=O)O)O; Cc1c(c(c(cn1)COP
    (=O)(O)O)CN[C@@](C)(CC(=O)O)C(=O)O)O; O=
    C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)(C)CC(
    =O)O; Cc1ncc(CO[P](O)(O)=O)c(CN[C](C)(CC
    (O)=O)C(O)=O)c1O    		 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID;
    N-PYRIDOXYL-2-METHYLASPARTIC ACID-5-MONOPHOSPHATE
    14651 AMB
    CHEMBL295971
    DB03611    		 0 C5 H9 N O3 InChI=1S/C5H9NO3/c1-9-3-2
    -4(6)5(7)8/h2-4H,6H2,1H3,
    (H,7,8)/b3-2-/t4-/m0/s1;
    HLOPMQJRUIOMJO-SWOZAWMQSA-N    		 CO\C=C/[C@H](N)C(O)=O; O=C(O)C(/C=C\OC)N
    ; COC=C[CH](N)C(O)=O; COC=CC(C(=O)O)N; C
    O\C=C/[C@@H](C(=O)O)N    		 L-2-AMINO-4-METHOXY-CIS-BUT-3-ENOIC ACID
    14652 AMC
    DB02435    		 2 C7 H16 N InChI=1S/C7H15N/c8-6-7-4-
    2-1-3-5-7/h7H,1-6,8H2/p+1;
    AVKNGPAMCBSNSO-UHFFFAOYSA-O    		 C1CCC(CC1)C[NH3+]; [NH3+]CC1CCCCC1 AMINOMETHYLCYCLOHEXANE
    14653 AMD
    ZINC000058639124    		 0 C14 H19 N6 O9 P InChI=1S/C14H19N6O9P/c15-
    6(1-10(22)23)14(24)29-30(
    25,26)27-3-8-7(21)2-9(28-
    8)20-5-19-11-12(16)17-4-1
    8-13(11)20/h4-9,21H,1-3,1
    5H2,(H,22,23)(H,25,26)(H2
    ,16,17,18)/t6-,7-,8+,9+/m
    0/s1;
    HIZUKUAUIJEUGQ-RBXMUDONSA-N    		 N[C@@H](CC(O)=O)C(=O)O[P@](O)(=O)OC[C@H]
    1O[C@H](C[C@@H]1O)n2cnc3c(N)ncnc23; N[CH
    ](CC(O)=O)C(=O)O[P](O)(=O)OC[CH]1O[CH](C
    [CH]1O)n2cnc3c(N)ncnc23; c1nc(c2c(n1)n(c
    n2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O
    C(=O)[C@H](CC(=O)O)N)O)N; O=C(O)CC(N)C(=
    O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O;
    c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O
    C(=O)C(CC(=O)O)N)O)N    		 ASPARTYL-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
    14654 AME
    DB01646
    ZINC000001529501    		 19 C7 H13 N O3 S InChI=1S/C7H13NO3S/c1-5(9
    )8-6(7(10)11)3-4-12-2/h6H
    ,3-4H2,1-2H3,(H,8,9)(H,10
    ,11)/t6-/m0/s1;
    XUYPXLNMDZIRQH-LURJTMIESA-N    		 CC(=O)NC(CCSC)C(=O)O; CC(=O)N[C@@H](CCSC
    )C(=O)O; O=C(NC(C(=O)O)CCSC)C; CSCC[C@H]
    (NC(C)=O)C(O)=O; CSCC[CH](NC(C)=O)C(O)=O    		 N-ACETYLMETHIONINE
    14655 AMF
    DB07370
    ZINC000053683014    		 6 C15 H28 N2 O4 S InChI=1S/C15H28N2O4S/c1-2
    -3-4-5-6-7-8-16-15-17-10(
    9-22-15)11(18)12(19)13(20
    )14(17)21/h10-14,18-21H,2
    -9H2,1H3/b16-15-/t10-,11-
    ,12+,13-,14+/m1/s1;
    HXWFEIXEWVGTGU-KRIYVDMXSA-N    		 CCCCCCCCN=C1SC[CH]2[CH](O)[CH](O)[CH](O)
    [CH](O)N12; N(=C1\SCC2N1C(O)C(O)C(O)C2O)
    \CCCCCCCC; CCCCCCCCN=C1N2[C@H](CS1)[C@H]
    ([C@@H]([C@H]([C@@H]2O)O)O)O; CCCCCCCCN=
    C1N2C(CS1)C(C(C(C2O)O)O)O; CCCCCCCCN=C1S
    C[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](
    O)N12    		 (3Z,5S,6R,7S,8R,8aS)-3-(octylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol
    14656 AMG
    CHEMBL467773
    DB02100
    ZINC000004262102    		 62 C7 H14 O6 InChI=1S/C7H14O6/c1-12-7-
    6(11)5(10)4(9)3(2-8)13-7/
    h3-11H,2H2,1H3/t3-,4+,5+,
    6-,7+/m1/s1;
    HOVAGTYPODGVJG-PZRMXXKTSA-N    		 OC1C(O)C(O)C(OC1OC)CO; CO[C@@H]1[C@@H]([
    C@H]([C@H]([C@H](O1)CO)O)O)O; CO[CH]1O[C
    H](CO)[CH](O)[CH](O)[CH]1O; COC1C(C(C(C(
    O1)CO)O)O)O; CO[C@H]1O[C@H](CO)[C@H](O)[
    C@H](O)[C@H]1O    		 methyl alpha-D-galactopyranoside;
    ALPHA-METHYL-D-GALACTOSIDE;
    methyl alpha-D-galactoside;
    methyl D-galactoside;
    methyl galactoside
    14657 AMH
    CHEMBL877
    DB00302
    ZINC000100071256    		 11 C8 H15 N O2 InChI=1S/C8H15NO2/c9-5-6-
    1-3-7(4-2-6)8(10)11/h6-7H
    ,1-5,9H2,(H,10,11)/t6-,7-;
    GYDJEQRTZSCIOI-LJGSYFOKSA-N    		 O=C(O)C1CCC(CN)CC1; NC[C@@H]1CC[C@H](CC1
    )C(O)=O; C1CC(CCC1CN)C(=O)O; NC[CH]1CC[C
    H](CC1)C(O)=O    		 TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CARBOXYLIC ACID
    14658 AMI
    CHEMBL1230969
    DB04404
    ZINC000033821203    		 20 C9 H16 N2 O4 InChI=1S/C9H16N2O4/c1-11(
    2)9-10-5-7(14)6(13)4(3-12
    )8(5)15-9/h4-8,12-14H,3H2
    ,1-2H3/t4-,5-,6-,7-,8+/m1
    /s1;
    MKJAYSJDHSEFRI-PVFLNQBWSA-N    		 CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H
    ]2O1)CO)O)O; CN(C)C1=NC2C(C(C(C2O1)CO)O)
    O; N1=C(OC2C1C(O)C(O)C2CO)N(C)C; CN(C)C1
    =N[CH]2[CH](O)[CH](O)[CH](CO)[CH]2O1; CN
    (C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO
    )[C@@H]2O1    		 ALLOSAMIZOLINE
    14659 AMJ
    CHEMBL58322
    ZINC000029562604    		 1 C13 H18 N2 O3 InChI=1S/C13H18N2O3/c1-10
    (16)15-12(9-18-2)13(17)14
    -8-11-6-4-3-5-7-11/h3-7,1
    2H,8-9H2,1-2H3,(H,14,17)(
    H,15,16)/t12-/m0/s1;
    VPPJLAIAVCUEMN-LBPRGKRZSA-N    		 O=C(NC(C(=O)NCc1ccccc1)COC)C; CC(=O)NC(C
    OC)C(=O)NCc1ccccc1; COC[C@H](NC(C)=O)C(=
    O)NCc1ccccc1; COC[CH](NC(C)=O)C(=O)NCc1c
    cccc1; CC(=O)N[C@@H](COC)C(=O)NCc1ccccc1    		 N~2~-acetyl-N-benzyl-O-methyl-L-serinamide
    14660 AML
    DB02045
    ZINC000001586308    		 2 C5 H13 N InChI=1S/C5H13N/c1-2-3-4-
    5-6/h2-6H2,1H3;
    DPBLXKKOBLCELK-UHFFFAOYSA-N    		 NCCCCC; CCCCCN AMYLAMINE
    14661 AMM
    ZINC000195809084    		 1 C8 H19 N O3 Si InChI=1S/C8H19NO3Si/c1-7(
    2)3-8(4-10)5-13(11,12)6-9
    /h4,7-8,11-12H,3,5-6,9H2,
    1-2H3/t8-/m0/s1;
    ZZKRIEGAOOCWBS-QMMMGPOBSA-N    		 CC(C)CC(C[Si](CN)(O)O)C=O; CC(C)C[CH](C[
    Si](O)(O)CN)C=O; CC(C)C[C@H](C[Si](O)(O)
    CN)C=O; O=CC(CC(C)C)C[Si](O)(O)CN; CC(C)
    C[C@H](C[Si](CN)(O)O)C=O    		 (2S)-2-{[(AMINOMETHYL)(DIHYDROXY)SILYL]METHYL}-4-METHYLPENTANAL
    14662 AMN
    ZINC000005884110    		 3 C12 H22 N2 O8 InChI=1S/C12H22N2O8/c1-5(
    15)14-8-6(16)3-12(21-2,11
    (19)20)22-10(8)9(18)7(17)
    4-13/h6-10,16-18H,3-4,13H
    2,1-2H3,(H,14,15)(H,19,20
    )/t6-,7+,8+,9+,10+,12+/m0
    /s1;
    LMLQOZLLZRAPEM-MIDKXNQYSA-N    		 O=C(O)C1(OC)OC(C(O)C(O)CN)C(NC(=O)C)C(O)
    C1; CC(=O)NC1C(CC(OC1C(C(CN)O)O)(C(=O)O)
    OC)O; CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O
    1)[CH](O)[CH](O)CN)C(O)=O; CC(=O)N[C@@H]
    1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CN)O)
    O)(C(=O)O)OC)O; CO[C@@]1(C[C@H](O)[C@@H]
    (NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CN)C(
    O)=O    		 methyl 5-acetamido-9-amino-3,5,9-trideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
    9-DEOXY-9-AMINO-2-O-METHYL-5-N-ACETYL-ALPHA-D-NEURAMINIC ACID;
    methyl 5-acetamido-9-amino-3,5,9-trideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid;
    methyl 5-acetamido-9-amino-3,5,9-trideoxy-D-glycero-D-galacto-non-2-ulosidonic acid;
    methyl 5-acetamido-9-amino-3,5,9-trideoxy-D-glycero-galacto-non-2-ulosidonic acid
    14663 AMO
    DB01895
    ZINC000031976613    		 6 C14 H19 N6 O10 P InChI=1S/C14H19N6O10P/c15
    -5(1-7(21)22)14(25)30-31(
    26,27)28-2-6-9(23)10(24)1
    3(29-6)20-4-19-8-11(16)17
    -3-18-12(8)20/h3-6,9-10,1
    3,23-24H,1-2,15H2,(H,21,2
    2)(H,26,27)(H2,16,17,18)/
    t5-,6+,9+,10+,13+/m0/s1;
    QPBSGQWTJLPZNF-VWJPMABRSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    C(=O)C(CC(=O)O)N)O)O)N; c1nc(c2c(n1)n(cn
    2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O
    )(O)OC(=O)[C@H](CC(=O)O)N)O)O)N; N[CH](C
    C(O)=O)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH]
    (O)[CH]1O)n2cnc3c(N)ncnc23; O=C(O)CC(N)C
    (=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O
    )C3O; N[C@@H](CC(O)=O)C(=O)O[P@](O)(=O)O
    C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N
    )ncnc23    		 ASPARTYL-ADENOSINE-5'-MONOPHOSPHATE
    14664 AMP
    CHEMBL752
    DB00131
    ZINC000003860156    		 2091 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    8-5-9(13-2-12-8)15(3-14-5
    )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;
    UDMBCSSLTHHNCD-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O
    )[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O
    [C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O; c1
    nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H
    ](O3)COP(=O)(O)O)O)O)N; O=P(O)(O)OCC3OC(
    n2cnc1c(ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N    		 ADENOSINE MONOPHOSPHATE
    14665 AMQ
    CHEMBL276815
    DB02057
    ZINC000002047472    		 19 C7 H10 N2 O4 InChI=1S/C7H10N2O4/c1-3-4
    (6(10)9-13-3)2-5(8)7(11)1
    2/h5H,2,8H2,1H3,(H,9,10)(
    H,11,12)/t5-/m0/s1;
    UUDAMDVQRQNNHZ-YFKPBYRVSA-N    		 Cc1c(c(no1)O)C[C@@H](C(=O)O)N; Cc1c(c(no
    1)O)CC(C(=O)O)N; Cc1onc(O)c1C[CH](N)C(O)
    =O; Cc1onc(O)c1C[C@H](N)C(O)=O; O=C(O)C(
    N)Cc1c(onc1O)C    		 (S)-ALPHA-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID;
    AMPA
    14666 AMR
    CHEMBL945
    DB00594
    ZINC000004340269    		 2 C6 H8 Cl N7 O InChI=1S/C6H8ClN7O/c7-2-4
    (9)13-3(8)1(12-2)5(15)14-
    6(10)11/h(H4,8,9,13)(H4,1
    0,11,14,15);
    XSDQTOBWRPYKKA-UHFFFAOYSA-N    		 c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N; NC(=N)
    NC(=O)c1nc(Cl)c(N)nc1N; Clc1nc(C(=O)NC(=
    [N@H])N)c(nc1N)N    		 3,5-DIAMINO-N-(AMINOIMINOMETHYL)-6-CHLOROPYRAZINECARBOXAMIDE;
    AMILORIDE
    14667 AMS
    DB04203    		 1 C6 H7 Hg N2 O2 S InChI=1S/C6H7N2O2S.Hg/c7-
    5-1-3-6(4-2-5)11(8,9)10;/
    h1,3-4H,7H2,(H2,8,9,10);;
    KGGLGSZFQPTPPT-UHFFFAOYSA-N    		 Nc1ccc(cc1[Hg])[S](N)(=O)=O; c1cc(c(cc1S
    (=O)(=O)N)[Hg])N; O=S(=O)(c1cc([Hg])c(N)
    cc1)N    		 3-MERCURI-4-AMINOBENZENESULFONAMIDE
    14668 AMT
    CHEMBL344760
    ZINC000008579603    		 3 C3 H4 N2 S InChI=1S/C3H4N2S/c4-3-5-1
    -2-6-3/h1-2H,(H2,4,5);
    RAIPHJJURHTUIC-UHFFFAOYSA-N    		 c1csc(n1)N; Nc1sccn1; n1ccsc1N 2-AMINOTHIAZOLE
    14669 AMU
    ZINC000004095908    		 37 C11 H19 N O8 InChI=1S/C11H19NO8/c1-4(1
    0(16)17)19-9-7(12-5(2)14)
    11(18)20-6(3-13)8(9)15/h4
    ,6-9,11,13,15,18H,3H2,1-2
    H3,(H,12,14)(H,16,17)/t4-
    ,6-,7-,8-,9-,11-/m1/s1;
    MNLRQHMNZILYPY-YVNCZSHWSA-N    		 C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1
    NC(C)=O)C(O)=O; O=C(O)C(OC1C(O)C(OC(O)C1
    NC(=O)C)CO)C; CC(C(=O)O)OC1C(C(OC(C1O)CO
    )O)NC(=O)C; C[C@@H](O[C@H]1[C@H](O)[C@@H
    ](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O; C[
    C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]
    ([C@H]1O)CO)O)NC(=O)C    		 N-acetyl-beta-muramic acid;
    N-acetyl-muramic acid;
    BETA-N-ACETYLMURAMIC ACID
    14670 AMV
    ZINC000058650293    		 13 C12 H21 N O8 InChI=1S/C12H21NO8/c1-5(1
    1(17)18)20-10-8(13-6(2)15
    )12(19-3)21-7(4-14)9(10)1
    6/h5,7-10,12,14,16H,4H2,1
    -3H3,(H,13,15)(H,17,18)/t
    5-,7-,8-,9-,10-,12-/m1/s1;
    UXEQYDNCHCKBIL-PKKPQKKZSA-N    		 CC(C(=O)O)OC1C(C(OC(C1O)CO)OC)NC(=O)C; C
    [C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H
    ]([C@H]1O)CO)OC)NC(=O)C; CO[CH]1O[CH](CO
    )[CH](O)[CH](O[CH](C)C(O)=O)[CH]1NC(C)=O
    ; O=C(O)C(OC1C(O)C(OC(OC)C1NC(=O)C)CO)C;
    CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H
    ](C)C(O)=O)[C@H]1NC(C)=O    		 methyl 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranoside;
    METHYL 2-(ACETYLAMINO)-3-O-[(1R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSIDE;
    methyl 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucoside;
    methyl 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucoside;
    methyl 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-glucoside
    14671 AMW 1 C10 H14 N5 O7 W InChI=1S/C10H12N5O4.2H2O.
    O.W/c11-8-5-9(13-2-12-8)1
    5(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)
    ;2*1H2;;/q-1;;;;+3/p-2/t4
    -,6-,7-,10-;;;;/m1..../s1;
    FJSJQPRHXPUMLC-KWIZKVQNSA-L    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[W](O)(O
    )=O)[C@@H](O)[C@H]3O; O=[W](O)(O)OCC3OC(
    n2cnc1c(ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)CO[W](=O)(O)O)O)O)N; Nc1n
    cnc2n(cnc12)[CH]3O[CH](CO[W](O)(O)=O)[CH
    ](O)[CH]3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@
    H]([C@@H]([C@H](O3)CO[W](=O)(O)O)O)O)N    		 ADENOSINE MONOTUNGSTATE
    14672 AMX
    ZINC000098208664    		 1 C23 H39 N8 O17 P3 InChI=1S/C23H39N8O17P3/c1
    -23(2,18(35)21(36)27-7-5-
    14(33)26-6-3-4-13(24)32)9
    -45-51(42,43)48-50(40,41)
    44-8-12-17(47-49(37,38)39
    )16(34)22(46-12)31-11-30-
    15-19(25)28-10-29-20(15)3
    1/h10-12,16-18,22,34-35H,
    3-9H2,1-2H3,(H2,24,32)(H,
    26,33)(H,27,36)(H,40,41)(
    H,42,43)(H2,25,28,29)(H2,
    37,38,39)/t12-,16-,17-,18
    +,22-/m1/s1;
    RMWCNISNSABOOL-GRFIIANRSA-N    		 CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1
    O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc
    3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCCC(
    N)=O; CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C
    (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)N
    CCC(=O)NCCCC(=O)N)O; CC(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)[C@H](C(
    =O)NCCC(=O)NCCCC(=O)N)O; CC(C)(CO[P](O)(
    =O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O
    [P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O
    )NCCC(=O)NCCCC(N)=O; O=C(N)CCCNC(=O)CCNC
    (=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC
    (n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O    		 AMIDOCARBOXYMETHYLDETHIA COENZYME *A
    14673 AMY
    ZINC000058638487    		 3 C27 H38 N2 O9 InChI=1S/C27H38N2O9/c1-6-
    7-8-10-19-24(38-21(31)13-
    15(2)3)17(5)37-27(35)22(1
    6(4)36-26(19)34)29-25(33)
    18-11-9-12-20(23(18)32)28
    -14-30/h9,11-12,14-17,19,
    22,24,32H,6-8,10,13H2,1-5
    H3,(H,28,30)(H,29,33)/t16
    -,17+,19+,22-,24-/m0/s1;
    ZVYMCLIDNNTNCL-BJDKEMKCSA-N    		 CCCCC[C@@H]1[C@H]([C@H](OC(=O)[C@H]([C@@
    H](OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O
    )CC(C)C; CCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC
    (=O)c2cccc(c2O)NC=O)C)OC(=O)CC(C)C; CCCC
    C[CH]1[CH](OC(=O)CC(C)C)[CH](C)OC(=O)[CH
    ](NC(=O)c2cccc(NC=O)c2O)[CH](C)OC1=O; CC
    CCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@@H](C)O
    C(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@H](
    C)OC1=O; O=CNc1cccc(c1O)C(=O)NC2C(=O)OC(
    C(OC(=O)CC(C)C)C(C(=O)OC2C)CCCCC)C    		 ANTIMYCIN
    14674 AMZ
    CHEMBL483849
    DB01700
    ZINC000004096500    		 61 C9 H15 N4 O8 P InChI=1S/C9H15N4O8P/c10-7
    -4(8(11)16)12-2-13(7)9-6(
    15)5(14)3(21-9)1-20-22(17
    ,18)19/h2-3,5-6,9,14-15H,
    1,10H2,(H2,11,16)(H2,17,1
    8,19)/t3-,5-,6-,9-/m1/s1;
    NOTGFIUVDGNKRI-UUOKFMHZSA-N    		 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
    14675 AN0
    ZINC000004763049    		 12 C7 H13 N O3 InChI=1S/C7H13NO3/c1-3-4-
    6(7(10)11)8-5(2)9/h6H,3-4
    H2,1-2H3,(H,8,9)(H,10,11)
    /t6-/m0/s1;
    BSYFPUSAWVWWDG-LURJTMIESA-N    		 CCC[CH](NC(C)=O)C(O)=O; CCC[C@H](NC(C)=O
    )C(O)=O; CCCC(C(=O)O)NC(=O)C; CCC[C@@H](
    C(=O)O)NC(=O)C; O=C(NC(C(=O)O)CCC)C    		 N-ACETYL-L-NORVALINE
    14676 AN1
    DB07371
    ZINC000002047784    		 4 C18 H16 O2 InChI=1S/C18H16O2/c1-12-1
    3-6-2-4-8-15(13)17(10-11-
    18(19)20)16-9-5-3-7-14(12
    )16/h2-9H,10-11H2,1H3,(H,
    19,20);
    CKQINRXZVYBCSC-UHFFFAOYSA-N    		 Cc1c2ccccc2c(c3c1cccc3)CCC(=O)O; O=C(O)C
    Cc2c3c(c(c1c2cccc1)C)cccc3; Cc1c2ccccc2c
    (CCC(O)=O)c3ccccc13    		 3-(10-METHYL-ANTHRACEN-9-YL)-PROPIONIC ACID
    14677 AN2
    CHEMBL574810    		 54 C10 H16 N6 O9 P2 InChI=1S/C10H16N6O9P2/c11
    -8-5-9(14-2-13-8)16(3-15-
    5)10-7(18)6(17)4(24-10)1-
    23-27(21,22)25-26(12,19)2
    0/h2-4,6-7,10,17-18H,1H2,
    (H,21,22)(H2,11,13,14)(H3
    ,12,19,20)/t4-,6-,7-,10-/
    m1/s1;
    FQMDCEJHLOLKLI-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(N)O)O)O)N; O=P(O)(OP(=O)(O)OCC3OC(
    n2cnc1c(ncnc12)N)C(O)C3O)N; Nc1ncnc2n(cn
    c12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](N)
    (O)=O)[C@@H](O)[C@H]3O; c1nc(c2c(n1)n(cn
    2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O
    )(O)O[P@](=O)(N)O)O)O)N; Nc1ncnc2n(cnc12
    )[CH]3O[CH](CO[P](O)(=O)O[P](N)(O)=O)[CH
    ](O)[CH]3O    		 AMP PHOSPHORAMIDATE
    14678 AN3
    CHEMBL333179
    ZINC000001586329    		 2 C14 H10 InChI=1S/C14H10/c1-2-6-12
    -10-14-8-4-3-7-13(14)9-11
    (12)5-1/h1-10H;
    MWPLVEDNUUSJAV-UHFFFAOYSA-N    		 c1ccc2cc3ccccc3cc2c1; c3ccc2cc1ccccc1cc2
    c3    		 ANTHRACENE
    14679 AN4
    CHEMBL1230982
    ZINC000014722833    		 7 C10 H12 N2 InChI=1S/C10H12N2/c1-2-7-
    12-10(5-1)9-4-3-6-11-8-9/
    h3-4,6,8H,1-2,5,7H2;
    AUBPMADJYNSPOA-UHFFFAOYSA-N    		 c1cc(cnc1)C2=NCCCC2; C1CCC(=NC1)c2cccnc2
    ; n2cc(C1=NCCCC1)ccc2    		 3,4,5,6-tetrahydro-2,3'-bipyridine;
    anabaseine
    14680 AN5
    CHEMBL1199970
    ZINC000001634366    		 6 C10 H14 N2 O InChI=1S/C10H14N2O/c11-6-
    2-1-5-10(13)9-4-3-7-12-8-
    9/h3-4,7-8H,1-2,5-6,11H2;
    GSEJHUSUJYZWBW-UHFFFAOYSA-N    		 NCCCCC(=O)c1cccnc1; c1cc(cnc1)C(=O)CCCCN
    ; O=C(c1cccnc1)CCCCN    		 5-amino-1-pyridin-3-ylpentan-1-one
    14681 AN6
    CHEMBL1614837
    ZINC000064746608    		 1 C16 H25 N7 O5 InChI=1S/C16H25N7O5/c1-2-
    22(4-3-8(17)16(26)27)5-9-
    11(24)12(25)15(28-9)23-7-
    21-10-13(18)19-6-20-14(10
    )23/h6-9,11-12,15,24-25H,
    2-5,17H2,1H3,(H,26,27)(H2
    ,18,19,20)/t8-,9+,11+,12+
    ,15+/m0/s1;
    GAMUFACDOHMHSZ-OPYVMVOTSA-N    		 CCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H]
    (O)[C@@H]1O)n2cnc3c(N)ncnc23; CCN(CC[CH]
    (N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cn
    c3c(N)ncnc23; CC[N@@](CC[C@@H](C(=O)O)N)
    C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc
    nc3N)O)O; O=C(O)C(N)CCN(CC)CC3OC(n2cnc1c
    (ncnc12)N)C(O)C3O; CCN(CCC(C(=O)O)N)CC1C
    (C(C(O1)n2cnc3c2ncnc3N)O)O    		 5'-{[(3S)-3-amino-3-carboxypropyl](ethyl)amino}-5'-deoxyadenosine
    14682 AN7
    ZINC000058631618    		 12 C11 H12 N O8 P InChI=1S/C11H12NO8P/c1-6-
    10(14)8(2-3-9(13)11(15)16
    )7(4-12-6)5-20-21(17,18)1
    9/h2-4,14H,5H2,1H3,(H,15,
    16)(H2,17,18,19)/b3-2+;
    FYMYHYJKCICXRI-NSCUHMNNSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C=CC(=O)C(O)=O)c1
    O; O=C(O)C(=O)\C=C\c1c(cnc(c1O)C)COP(=O)
    (O)O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=C/C(=O
    )C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)C=CC
    (=O)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(/C=
    C/C(=O)C(O)=O)c1O    		 (3E)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-2-oxobut-3-enoic acid
    14683 AN8
    ZINC000001570978    		 0 C9 H19 N O2 InChI=1S/C9H19NO2/c1-2-3-
    4-5-6-7-8(10)9(11)12/h8H,
    2-7,10H2,1H3,(H,11,12)/t8
    -/m0/s1;
    JVPFOKXICYJJSC-QMMMGPOBSA-N    		 CCCCCCCC(C(=O)O)N; CCCCCCC[CH](N)C(O)=O;
    CCCCCCC[C@@H](C(=O)O)N; O=C(O)C(N)CCCCC
    CC; CCCCCCC[C@H](N)C(O)=O    		 (2S)-2-aminononanoic acid
    14684 AN9
    CHEMBL144664
    ZINC000013556209    		 0 C28 H36 N4 O4 InChI=1S/C28H36N4O4/c1-5-
    31(6-2)17-15-23(33)29-21-
    13-9-11-19-25(21)27(35)20
    -12-10-14-22(26(20)28(19)
    36)30-24(34)16-18-32(7-3)
    8-4/h9-14H,5-8,15-18H2,1-
    4H3,(H,29,33)(H,30,34);
    VJLWMFJSEUYNRS-UHFFFAOYSA-N    		 O=C(Nc3c2C(=O)c1cccc(c1C(=O)c2ccc3)NC(=O
    )CCN(CC)CC)CCN(CC)CC; CCN(CC)CCC(=O)Nc1c
    ccc2C(=O)c3c(NC(=O)CCN(CC)CC)cccc3C(=O)c
    12; CCN(CC)CCC(=O)Nc1cccc2c1C(=O)c3cccc(
    c3C2=O)NC(=O)CCN(CC)CC    		 1,5-BIS[3-(DIETHYLAMINO)PROPIONAMIDO]ANTHRACENE-9,10-DIONE
    14685 ANA
    ZINC000031976737    		 11 C14 H23 N O10 InChI=1S/C14H23NO10/c1-6(
    17)15-10-9(24-7(2)18)4-14
    (23-3,13(21)22)25-12(10)1
    1(20)8(19)5-16/h8-12,16,1
    9-20H,4-5H2,1-3H3,(H,15,1
    7)(H,21,22)/t8-,9+,10-,11
    -,12-,14-/m1/s1;
    LWHOUUJWFGBXPR-SVALUAMDSA-N    		 CO[C]1(C[CH](OC(C)=O)[CH](NC(C)=O)[CH](O
    1)[CH](O)[CH](O)CO)C(O)=O; CO[C@@]1(C[C@
    H](OC(C)=O)[C@@H](NC(C)=O)[C@@H](O1)[C@H
    ](O)[C@H](O)CO)C(O)=O; CC(=O)N[C@@H]1[C@
    H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C
    (=O)O)OC)OC(=O)C; O=C(O)C1(OC)OC(C(O)C(O
    )CO)C(NC(=O)C)C(OC(=O)C)C1; CC(=O)NC1C(C
    C(OC1C(C(CO)O)O)(C(=O)O)OC)OC(=O)C    		 methyl 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
    4-O-ACETYL-ALPHA-2-OMETHYL-5-N-ACETYL-ALPHA-D-NEURAMINIC ACID;
    methyl 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid;
    methyl 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosidonic acid;
    methyl 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-galacto-non-2-ulosidonic acid
    14686 ANB
    CHEMBL1078534
    DB07373
    ZINC000003881421    		 12 C19 H24 O2 InChI=1S/C19H24O2/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/h7,9,11,14-16H,
    3-6,8,10H2,1-2H3/t14-,15-
    ,16-,18-,19-/m0/s1;
    LUJVUUWNAPIQQI-QAGGRKNESA-N    		 CC12CCC3C(C1CCC2=O)CCC4=CC(=O)C=CC34C; O
    =C1C=CC3(C(=C1)CCC4C2CCC(=O)C2(CCC34)C)C
    ; C[C]12CC[CH]3[CH](CCC4=CC(=O)C=C[C]34C
    )[CH]1CCC2=O; C[C@]12CC[C@H]3[C@H]([C@@H
    ]1CCC2=O)CCC4=CC(=O)C=C[C@]34C; C[C@]12C
    C[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@
    H]1CCC2=O    		 ANDROSTA-1,4-DIENE-3,17-DIONE
    14687 ANC
    CHEMBL82321
    DB01976
    ZINC000001689948    		 4 C14 H11 N InChI=1S/C14H11N/c15-14-7
    -3-6-12-8-10-4-1-2-5-11(1
    0)9-13(12)14/h1-9H,15H2;
    YUENFNPLGJCNRB-UHFFFAOYSA-N    		 c3cc2cc1cccc(N)c1cc2cc3; c1ccc2cc3c(cccc
    3N)cc2c1; Nc1cccc2cc3ccccc3cc12    		 ANTHRACEN-1-YLAMINE;
    AMINOANTHRACENE
    14688 AND
    CHEMBL90593
    DB01708
    ZINC000003807917    		 9 C19 H28 O2 InChI=1S/C19H28O2/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/h3,13-16,20H,4-
    11H2,1-2H3/t13-,14-,15-,1
    6-,18-,19-/m0/s1;
    FMGSKLZLMKYGDP-USOAJAOKSA-N    		 C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[
    C@]34C)[C@@H]1CCC2=O; O=C3CCC4C1C(C2(C(=
    CC1)CC(O)CC2)C)CCC34C; C[C]12CC[CH]3[CH]
    (CC=C4C[CH](O)CC[C]34C)[CH]1CCC2=O; C[C@
    ]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@
    ]3(CC[C@@H](C4)O)C; CC12CCC3C(C1CCC2=O)C
    C=C4C3(CCC(C4)O)C    		 3-BETA-HYDROXY-5-ANDROSTEN-17-ONE
    14689 ANE 0 C5 H5 N5 InChI=1/C5H5N5/c6-4-3-5(9
    -1-7-3)10-2-8-4/h1-2H,(H3
    ,6,7,8,9,10)/f/h9H,6H2;
    GFFGJBXGBJISGV-KYDDBTJZCX    		 Nc1ncnc2[nH]cnc12; c1[nH]c2c(n1)c(ncn2)N
    ; n1c(c2ncnc2nc1)N    		 ADENINE
    14690 ANF
    ZINC000001671624    		 2 C14 H10 O InChI=1S/C14H10O/c15-14-1
    2-7-3-1-5-10(12)9-11-6-2-
    4-8-13(11)14/h1-9,15H;
    AUKRYONWZHRJRE-UHFFFAOYSA-N    		 Oc1c2ccccc2cc3ccccc13; Oc2c3c(cc1c2cccc1
    )cccc3; c1ccc2c(c1)cc3ccccc3c2O    		 ANTHRONE
    14691 ANG
    CHEMBL8040
    ZINC000013514984    		 2 C5 H6 N6 O InChI=1S/C5H6N6O/c6-4-8-1
    -2(9-4)10-5(7)11-3(1)12/h
    (H6,6,7,8,9,10,11,12);
    WYDKPTZGVLTYPG-UHFFFAOYSA-N    		 NC1=Nc2[nH]c(N)nc2C(=O)N1; O=C1c2nc(nc2N
    =C(N1)N)N; c12c([nH]c(n1)N)N=C(NC2=O)N    		 8-AMINOGUANINE
    14692 ANH
    DB01737    		 11 C20 H24 N4 O5 S InChI=1S/C20H24N4O5S/c1-1
    3-6-8-16(9-7-13)30(27,28)
    23-12-18(25)24-17(20(26)2
    9-2)11-14-4-3-5-15(10-14)
    19(21)22/h3-10,17,23H,11-
    12H2,1-2H3,(H3,21,22)(H,2
    4,25)/t17-/m0/s1;
    YAEIKQDHLCFGAA-KRWDZBQOSA-N    		 O=S(=O)(c1ccc(cc1)C)NCC(=O)NC(C(=O)OC)Cc
    2cc(ccc2)C(=[N@H])N; Cc1ccc(cc1)S(=O)(=O
    )NCC(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)OC; CO
    C(=O)[CH](Cc1cccc(c1)C(N)=N)NC(=O)CN[S](
    =O)(=O)c2ccc(C)cc2; Cc1ccc(cc1)S(=O)(=O)
    NCC(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)OC
    ; COC(=O)[C@H](Cc1cccc(c1)C(N)=N)NC(=O)C
    N[S](=O)(=O)c2ccc(C)cc2    		 METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE;
    NALPHA-(2-NAPHTHYLSULFONYLGLYCYL)-3-AMIDINO-D,L-PHENYLALANINE-ISOPROPYLESTER
    14693 ANI
    CHEMBL1162294
    ZINC000000164442    		 0 C7 H6 F3 N InChI=1S/C7H6F3N/c8-7(9,1
    0)5-1-3-6(11)4-2-5/h1-4H,
    11H2;
    ODGIMMLDVSWADK-UHFFFAOYSA-N    		 Nc1ccc(cc1)C(F)(F)F; c1cc(ccc1C(F)(F)F)N
    ; FC(F)(F)c1ccc(N)cc1    		 4-(trifluoromethyl)aniline
    14694 ANJ
    ZINC000058631621    		 14 C28 H40 N2 O9 InChI=1S/C28H40N2O9/c1-6-
    8-9-10-12-20-24(39-26(34)
    16(3)7-2)18(5)38-28(36)22
    (17(4)37-27(20)35)30-25(3
    3)19-13-11-14-21(23(19)32
    )29-15-31/h11,13-18,20,22
    ,24,32H,6-10,12H2,1-5H3,(
    H,29,31)(H,30,33)/t16-,17
    +,18-,20+,22-,24-/m0/s1;
    UPHOMQADKXDOFD-UKHQZXFMSA-N    		 CCCCCC[CH]1[CH](OC(=O)[CH](C)CC)[CH](C)O
    C(=O)[CH](NC(=O)c2cccc(NC=O)c2O)[CH](C)O
    C1=O; O=CNc1cccc(c1O)C(=O)NC2C(=O)OC(C(O
    C(=O)C(C)CC)C(C(=O)OC2C)CCCCCC)C; CCCCCC
    C1C(C(OC(=O)C(C(OC1=O)C)NC(=O)c2cccc(c2O
    )NC=O)C)OC(=O)C(C)CC; CCCCCC[C@@H]1[C@H]
    ([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)
    c2cccc(c2O)NC=O)C)OC(=O)[C@@H](C)CC; CCC
    CCC[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)[C@H]
    (C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C
    @@H](C)OC1=O    		 (2R,3S,6S,7R,8R)-3-{[3-(FORMYLAMINO)-2-HYDROXYBENZOYL]AMINO}-8-HEXYL-2,6-DIMETHYL-4,9-DIOXO-1,5-DIOXONAN-7-YL (2S)-2-METHYLBUTANOATE
    14695 ANK
    ZINC000091044511    		 1 C10 H17 N6 O12 P3 InChI=1S/C10H17N6O12P3/c1
    1-8-5-9(13-2-12-8)16(3-14
    -5)10-7(18)6(17)4(27-10)1
    -26-31(24,25)28-30(22,23)
    15-29(19,20)21/h2-4,6-7,1
    0,17-18H,1H2,(H,24,25)(H2
    ,11,12,13)(H4,15,19,20,21
    ,22,23)/t4-,6-,7-,10-/m0/
    s1;
    PVKSNHVPLWYQGJ-DEGSGYPDSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(NP(=O)(O)O)O)O)O)N; Nc1ncnc2n(cnc1
    2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P]
    (O)(O)=O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)
    [C@H]3O[C@@H](CO[P](O)(=O)O[P](O)(=O)N[P
    ](O)(O)=O)[C@H](O)[C@@H]3O; c1nc(c2c(n1)
    n(cn2)[C@@H]3[C@H]([C@H]([C@@H](O3)CO[P@
    @](=O)(O)O[P@](=O)(NP(=O)(O)O)O)O)O)N; O
    =P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c
    (ncnc12)N)C(O)C3O    		 9-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-beta-L-ribofuranosyl}-9H-purin-6-amine
    14696 ANL
    CHEMBL538
    DB06728
    ZINC000017886255    		 14 C6 H7 N InChI=1S/C6H7N/c7-6-4-2-1
    -3-5-6/h1-5H,7H2;
    PAYRUJLWNCNPSJ-UHFFFAOYSA-N    		 c1ccc(cc1)N; Nc1ccccc1 ANILINE
    14697 ANM
    CHEMBL423192
    DB07374
    ZINC000000000954    		 0 C14 H19 N O4 InChI=1S/C14H19NO4/c1-9(1
    6)19-14-12(15-8-13(14)17)
    7-10-3-5-11(18-2)6-4-10/h
    3-6,12-15,17H,7-8H2,1-2H3
    /t12-,13+,14+/m1/s1;
    YKJYKKNCCRKFSL-RDBSUJKOSA-N    		 CC(=O)OC1C(CNC1Cc2ccc(cc2)OC)O; COc1ccc(
    C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1; O=C(
    OC1C(NCC1O)Cc2ccc(OC)cc2)C; CC(=O)O[C@@H
    ]1[C@H](CN[C@@H]1Cc2ccc(cc2)OC)O; COc1cc
    c(C[CH]2NC[CH](O)[CH]2OC(C)=O)cc1    		 ANISOMYCIN
    14698 ANN
    CHEMBL21932
    DB02795
    ZINC000000332748    		 29 C8 H8 O3 InChI=1S/C8H8O3/c1-11-7-4
    -2-6(3-5-7)8(9)10/h2-5H,1
    H3,(H,9,10);
    ZEYHEAKUIGZSGI-UHFFFAOYSA-N    		 COc1ccc(cc1)C(O)=O; COc1ccc(cc1)C(=O)O;
    O=C(O)c1ccc(OC)cc1    		 4-METHOXYBENZOIC ACID;
    P-ANISIC ACID
    14699 ANO
    CHEMBL1230988
    DB07375
    ZINC000004096200    		 2 C19 H28 O2 InChI=1S/C19H28O2/c1-18-9
    -7-13(20)11-12(18)3-4-14-
    15-5-6-17(21)19(15,2)10-8
    -16(14)18/h12,14-16H,3-11
    H2,1-2H3/t12-,14+,15+,16+
    ,18+,19+/m1/s1;
    RAJWOBJTTGJROA-QJISAEMRSA-N    		 C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[
    C@@]4(C)[C@H]3CCC4=O; O=C3CC4CCC2C1C(C(=
    O)CC1)(CCC2C4(C)CC3)C; C[C@]12CCC(=O)C[C
    @H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O
    )C; CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C;
    C[C]12CCC(=O)C[CH]1CC[CH]3[CH]2CC[C]4(C
    )[CH]3CCC4=O    		 5-BETA-ANDROSTANE-3,17-DIONE
    14700 ANP
    CHEMBL1230989
    ZINC000008660410    		 2945 C10 H17 N6 O12 P3 InChI=1S/C10H17N6O12P3/c1
    1-8-5-9(13-2-12-8)16(3-14
    -5)10-7(18)6(17)4(27-10)1
    -26-31(24,25)28-30(22,23)
    15-29(19,20)21/h2-4,6-7,1
    0,17-18H,1H2,(H,24,25)(H2
    ,11,12,13)(H4,15,19,20,21
    ,22,23)/t4-,6-,7-,10-/m1/
    s1;
    PVKSNHVPLWYQGJ-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(NP(=O)(O)O)O)O)O)N; Nc1ncnc2n(cnc1
    2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P]
    (O)(O)=O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)
    [C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P
    ](O)(O)=O)[C@@H](O)[C@H]3O; O=P(O)(O)NP(
    =O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C
    (O)C3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(N
    P(=O)(O)O)O)O)O)N    		 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
    14701 ANQ
    CHEMBL395653
    ZINC000001529526    		 2 C12 H6 O2 InChI=1S/C12H6O2/c13-11-8
    -5-1-3-7-4-2-6-9(10(7)8)1
    2(11)14/h1-6H;
    AFPRJLBZLPBTPZ-UHFFFAOYSA-N    		 O=C1C(=O)c2cccc3cccc1c23; c1cc2cccc3c2c(
    c1)C(=O)C3=O; O=C3c2cccc1cccc(c12)C3=O    		 ACENAPHTHENEQUINONE
    14702 ANR
    DB02914
    ZINC000049499553    		 3 C20 H28 InChI=1S/C20H28/c1-7-16(2
    )10-8-11-17(3)13-14-19-18
    (4)12-9-15-20(19,5)6/h7-8
    ,10-14H,1,9,15H2,2-6H3/b1
    1-8+,16-10+,17-13+,19-14-;
    FWNRILWHNGFAIN-OYUWDNMLSA-N    		 CC\1=CCCC(/C1=C\C=C(/C)\C=C\C=C(/C)\C=C)
    (C)C; CC1=CCCC(C1=CC=C(C)C=CC=C(C)C=C)(C
    )C; CC(/C=C)=C\C=C\C(C)=C\C=C/1C(=CCCC/1
    (C)C)C; C(=C1/C(=CCCC1(C)C)C)\C=C(\C=C\C
    =C(\C=C)C)C; CC(C=C)=CC=CC(C)=CC=C1C(=CC
    CC1(C)C)C    		 ANHYDRORETINOL;
    (6E)-6-[(2E,4E,6E)-3,7-DIMETHYLNONA-2,4,6,8-TETRAENYLIDENE]-1,5,5-TRIMETHYLCYCLOHEXENE
    14703 ANS
    DB07376
    ZINC000002140948    		 0 C12 H13 N O3 S InChI=1S/C12H13NO3S/c1-13
    (2)11-7-3-6-10-9(11)5-4-8
    -12(10)17(14,15)16/h3-8H,
    1-2H3,(H,14,15,16);
    BBEQQKBWUHCIOU-UHFFFAOYSA-N    		 CN(C)c1cccc2c1cccc2[S](O)(=O)=O; CN(C)c1
    cccc2c1cccc2S(=O)(=O)O; O=S(=O)(O)c1cccc
    2c1cccc2N(C)C    		 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACID);
    DANSYL ACID
    14704 ANT
    ZINC000005782171    		 0 C16 H17 N3 O4 InChI=1S/C16H17N3O4/c1-8-
    2-4-10-13(14(8)21)18-15(2
    2)11-6-9(3-5-12(17)20)7-1
    9(11)16(10)23/h2-5,7,11,1
    5,18,21-22H,6H2,1H3,(H2,1
    7,20)/b5-3+/t11-,15-/m0/s
    1;
    VGQOVCHZGQWAOI-HYUHUPJXSA-N    		 Cc1ccc2c(c1O)N[C@H]([C@@H]3CC(=CN3C2=O)\
    C=C\C(=O)N)O; Cc1ccc2C(=O)N3C=C(C[C@H]3[
    C@H](O)Nc2c1O)\C=C\C(N)=O; Cc1ccc2C(=O)N
    3C=C(C[CH]3[CH](O)Nc2c1O)C=CC(N)=O; O=C(
    N)\C=C\C3=CN2C(=O)c1c(c(O)c(cc1)C)NC(O)C
    2C3; Cc1ccc2c(c1O)NC(C3CC(=CN3C2=O)C=CC(
    =O)N)O    		 ANTHRAMYCIN
    14705 ANU
    CHEMBL3251336
    DB04627
    ZINC000000315929    		 18 C9 H10 N2 O5 InChI=1S/C9H10N2O5/c12-3-
    4-6(14)7-8(15-4)11-2-1-5(
    13)10-9(11)16-7/h1-2,4,6-
    8,12,14H,3H2/t4-,6-,7+,8-
    /m1/s1;
    UUGITDASWNOAGG-CCXZUQQUSA-N    		 C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O
    C2=NC1=O; OC[C@H]1O[C@@H]2[C@@H](OC3=NC(
    =O)C=CN23)[C@@H]1O; C1=CN2C3C(C(C(O3)CO)
    O)OC2=NC1=O; OC[CH]1O[CH]2[CH](OC3=NC(=O
    )C=CN23)[CH]1O    		 2,2'-Anhydro-(1-beta-D-arabinofuranosyl)uracil;
    Anhydrouridine;
    2,2'-ANHYDROURIDINE;
    CYCLOURIDINE
    14706 ANV 1 C15 H16 N4 O3 S InChI=1S/C15H16N4O3S/c16-
    23(20,21)15-8-6-13(7-9-15
    )19-10-12(17-18-19)11-22-
    14-4-2-1-3-5-14/h1-10,20-
    21H,11,16H2;
    SJPPVLBPVQBKDK-UHFFFAOYSA-N    		 N[S](O)(O)c1ccc(cc1)n2cc(COc3ccccc3)nn2;
    c1ccc(cc1)OCc2cn(nn2)c3ccc(cc3)S(N)(O)O    		 1-[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenyl]-4-(phenoxymethyl)-1,2,3-triazole
    14707 ANW
    CHEMBL1096
    DB01025
    ZINC000000000928    		 7 C16 H14 N2 O4 InChI=1S/C16H14N2O4/c1-7(
    2)8-3-4-12-9(5-8)13(19)10
    -6-11(16(20)21)14(17)18-1
    5(10)22-12/h3-7H,1-2H3,(H
    2,17,18)(H,20,21);
    SGRYPYWGNKJSDL-UHFFFAOYSA-N    		 CC(C)c1ccc2c(c1)C(=O)c3cc(c(nc3O2)N)C(=O
    )O; CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(
    O)=O; O=C(O)c1cc2C(=O)c3cc(ccc3Oc2nc1N)C
    (C)C    		 2-amino-7-(1-methylethyl)-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid
    14708 ANX
    CHEMBL107513
    ZINC000003876088    		 2 C6 H4 N2 O5 InChI=1S/C6H4N2O5/c9-6-3-
    4(7(10)11)1-2-5(6)8(12)13
    /h1-3,9H;
    UWEZBKLLMKVIPI-UHFFFAOYSA-N    		 O=[N+]([O-])c1ccc(cc1O)[N+]([O-])=O; Oc1
    cc(ccc1[N+]([O-])=O)[N+]([O-])=O; c1cc(c
    (cc1[N+](=O)[O-])O)[N+](=O)[O-]    		 2,5-DINITROPHENOL
    14709 ANY
    ZINC000058626686    		 4 C29 H42 N2 O9 InChI=1S/C29H42N2O9/c1-6-
    8-9-10-11-13-21-25(40-27(
    35)17(3)7-2)19(5)39-29(37
    )23(18(4)38-28(21)36)31-2
    6(34)20-14-12-15-22(24(20
    )33)30-16-32/h12,14-19,21
    ,23,25,33H,6-11,13H2,1-5H
    3,(H,30,32)(H,31,34)/t17-
    ,18-,19+,21-,23+,25+/m1/s
    1;
    BSSBWOQOFMLGAF-GMRPKDQWSA-N    		 CCCCCCC[CH]1[CH](OC(=O)[CH](C)CC)[CH](C)
    OC(=O)[CH](NC(=O)c2cccc(NC=O)c2O)[CH](C)
    OC1=O; O=CNc1cccc(c1O)C(=O)NC2C(=O)OC(C(
    OC(=O)C(C)CC)C(C(=O)OC2C)CCCCCCC)C; CCCC
    CCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)c2cccc(
    c2O)NC=O)C)OC(=O)C(C)CC; CCCCCCC[C@@H]1[
    C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC
    (=O)c2cccc(c2O)NC=O)C)OC(=O)[C@H](C)CC;
    CCCCCCC[C@@H]1[C@@H](OC(=O)[C@H](C)CC)[C
    @H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O
    )[C@@H](C)OC1=O    		 2-METHYL-BUTYRIC ACID 3-(3-FORMYLAMINO-2-HYDROXY-BENZOYLAMINO)-8-HEPTYL-2,6-DIMETHYL-4,9-DIOXO-[1,5]DIOXONAN-7-YL ESTER;
    ANTIMYCIN
    14710 ANZ
    ZINC000263621346    		 3 C17 H17 B F N5 O8 P InChI=1S/C17H17BFN5O8P/c1
    9-9-1-2-10-8(3-9)4-28-18(
    10)31-13-11(5-29-33(25,26
    )27)30-17(14(13)32-18)24-
    7-23-12-15(20)21-6-22-16(
    12)24/h1-3,6-7,11,13-14,1
    7H,4-5H2,(H2,20,21,22)(H2
    ,25,26,27)/q-1/t11-,13-,1
    4-,17-,18+/m1/s1;
    ZLSXXTYLUMEAGG-LBTDBDNISA-N    		 [B-]12(c3ccc(cc3CO1)F)OC4C(OC(C4O2)n5cnc
    6c5ncnc6N)COP(=O)(O)O; [B@@-]12(c3ccc(cc
    3CO1)F)O[C@@H]4[C@H](O[C@H]([C@@H]4O2)n5
    cnc6c5ncnc6N)COP(=O)(O)O; Nc1ncnc2n(cnc1
    2)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[B-
    ]5(OCc6cc(F)ccc56)O[C@@H]34; Nc1ncnc2n(c
    nc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[B-]
    5(OCc6cc(F)ccc56)O[CH]34    		 [(6-AMINO-9H-PURIN-9-YL)-[5-FLUORO-1,3-DIHYDRO-1-HYDROXY-2,1-BENZOXABOROLE]-4'YL]METHYL DIHYDROGEN PHOSPHATE
    14711 AO 8 C17 H20 N3 InChI=1S/C17H19N3/c1-19(2
    )14-7-5-12-9-13-6-8-15(20
    (3)4)11-17(13)18-16(12)10
    -14/h5-11H,1-4H3/p+1;
    DPKHZNPWBDQZCN-UHFFFAOYSA-O    		 CN(C)c1ccc2cc3ccc(cc3[nH+]c2c1)N(C)C ACRIDINE ORANGE
    14712 AO0 1 C20 H18 N O4 P InChI=1S/C20H18NO4P/c1-16
    (22)17-9-8-10-18(15-17)21
    -26(23,24-19-11-4-2-5-12-
    19)25-20-13-6-3-7-14-20/h
    2-15H,1H3,(H,21,23);
    UTGDURAFAYPCHO-UHFFFAOYSA-N    		 CC(=O)c1cccc(c1)NP(=O)(Oc2ccccc2)Oc3cccc
    c3; CC(=O)c1cccc(N[P](=O)(Oc2ccccc2)Oc3c
    cccc3)c1    		 1-[3-(diphenoxyphosphorylamino)phenyl]ethanone
    14713 AO1
    DB04108
    ZINC000012504146    		 1 C19 H26 N2 O2 S InChI=1S/C19H26N2O2S/c1-3
    -24-12-11-17(20)18(22)19(
    23)21-13(2)15-10-6-8-14-7
    -4-5-9-16(14)15/h4-10,13,
    17-18,22H,3,11-12,20H2,1-
    2H3,(H,21,23)/t13-,17-,18
    -/m0/s1;
    AIIOXZPEXXZCML-KKXDTOCCSA-N    		 CCSCC[C@@H]([C@@H](C(=O)N[C@@H](C)c1cccc
    2c1cccc2)O)N; CCSCCC(C(C(=O)NC(C)c1cccc2
    c1cccc2)O)N; CCSCC[CH](N)[CH](O)C(=O)N[C
    H](C)c1cccc2ccccc12; CCSCC[C@H](N)[C@H](
    O)C(=O)N[C@@H](C)c1cccc2ccccc12; O=C(NC(
    c2cccc1ccccc12)C)C(O)C(N)CCSCC    		 (2S,3R)-3-AMINO-2-HYDROXY-5-(ETHYLSULFANYL)PENTANOYL-((S)-(-)-(1-NAPHTHYL)ETHYL)AMIDE
    14714 AO2
    CHEMBL354739
    DB03086
    ZINC000006522559    		 1 C17 H27 N3 O2 InChI=1S/C17H27N3O2/c1-12
    -7-9-14(10-8-12)19-20-17(
    22)16(21)15(18)11-13-5-3-
    2-4-6-13/h7-10,13,15-16,1
    9,21H,2-6,11,18H2,1H3,(H,
    20,22)/t15-,16+/m1/s1;
    IQMLIGOOOFEBAH-CVEARBPZSA-N    		 Cc1ccc(cc1)NNC(=O)C(C(CC2CCCCC2)N)O; Cc1
    ccc(NNC(=O)[CH](O)[CH](N)CC2CCCCC2)cc1;
    O=C(NNc1ccc(cc1)C)C(O)C(N)CC2CCCCC2; Cc1
    ccc(NNC(=O)[C@@H](O)[C@H](N)CC2CCCCC2)cc
    1; Cc1ccc(cc1)NNC(=O)[C@H]([C@@H](CC2CCC
    CC2)N)O    		 N'-(2S,3R)-3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTANO-N-(4-METHYLPHENYL)HYDRAZIDE
    14715 AO3
    CHEMBL1230997
    DB04628
    ZINC000053683592    		 1 C25 H42 N4 O14 InChI=1S/C25H42N4O14/c1-8
    (33)26-14-17(36)16(35)11(
    6-31)39-23(14)42-22-12(7-
    32)40-24(15(19(22)38)27-9
    (2)34)41-21-10(5-30)20-13
    (18(21)37)28-25(43-20)29(
    3)4/h10-24,30-32,35-38H,5
    -7H2,1-4H3,(H,26,33)(H,27
    ,34)/t10-,11+,12+,13+,14+
    ,15+,16+,17-,18+,19-,20-,
    21+,22+,23-,24-/m0/s1;
    MDWNFWDBQGOKNZ-XYUDZHFQSA-N    		 CC(=O)N[C@@H]1[C@@H]([C@@H]([C@H](O[C@H]
    1O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)NC
    (=O)C)O[C@@H]3[C@H]([C@H]4[C@@H]([C@H]3O
    )N=C(O4)N(C)C)CO)CO)CO)O)O; O=C(NC4C(O)C
    (O)C(OC4OC3C(OC(OC1C(O)C2N=C(OC2C1CO)N(C
    )C)C(NC(=O)C)C3O)CO)CO)C; CC(=O)NC1C(C(C
    (OC1OC2C(OC(C(C2O)NC(=O)C)OC3C(C4C(C3O)N
    =C(O4)N(C)C)CO)CO)CO)O)O; CN(C)C1=N[CH]2
    [CH](O)[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[
    CH](CO)[CH](O)[CH](O)[CH]4NC(C)=O)[CH](O
    )[CH]3NC(C)=O)[CH](CO)[CH]2O1; CN(C)C1=N
    [C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)
    [C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H]
    (O)[C@H]4NC(C)=O)[C@@H](O)[C@H]3NC(C)=O)
    [C@@H](CO)[C@@H]2O1    		 ALLOSAMIDIN;
    (3AR,4R,5R,6S,6AS)-2-(DIMETHYLAMINO)-3A,5,6,6A-TETRAHYDRO-4-HYDROXY-6-(HYDROXYMETHYL)-4H-CYCLOPENTOXAZOL-5-YL-2-(ACETYL AMINO)-4-O-[2-(ACETYLAMINO)-2-DEOXY-BETA-D-ALLOPYRANOSYL]-2-DEOXY-BETA-D-ALLOPYRANOSIDE
    14716 AO4
    CHEMBL1886959
    ZINC000000166657    		 1 C6 H4 Cl N O2 InChI=1S/C6H4ClNO2/c7-5-3
    -4(6(9)10)1-2-8-5/h1-3H,(
    H,9,10);
    QXCOHSRHFCHCHN-UHFFFAOYSA-N    		 OC(=O)c1ccnc(Cl)c1; c1cnc(cc1C(=O)O)Cl;
    C(c1ccnc(c1)Cl)(O)=O    		 2-chloropyridine-4-carboxylic acid
    14717 AO5
    CHEMBL352764
    DB07377
    ZINC000001909912    		 1 C15 H22 Cl N3 O3 S InChI=1S/C15H22ClN3O3S/c1
    -9(2)23-7-6-12(17)13(20)1
    5(22)19-18-14(21)10-4-3-5
    -11(16)8-10/h3-5,8-9,12-1
    3,20H,6-7,17H2,1-2H3,(H,1
    8,21)(H,19,22)/t12-,13+/m
    1/s1;
    BYBVYIPUGPZRSX-OLZOCXBDSA-N    		 CC(C)SCC[C@@H](N)[C@H](O)C(=O)NNC(=O)c1c
    ccc(Cl)c1; CC(C)SCC[C@H]([C@@H](C(=O)NNC
    (=O)c1cccc(c1)Cl)O)N; CC(C)SCCC(C(C(=O)N
    NC(=O)c1cccc(c1)Cl)O)N; CC(C)SCC[CH](N)[
    CH](O)C(=O)NNC(=O)c1cccc(Cl)c1; O=C(c1cc
    (Cl)ccc1)NNC(=O)C(O)C(N)CCSC(C)C    		 N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENTANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE
    14718 AO6 8 C16 H15 N O3 InChI=1S/C16H15NO3/c1-8(1
    8)7-11-9(2)15(19)16(20)13
    -10-5-3-4-6-12(10)17-14(1
    1)13/h3-6,8,17-18H,7H2,1-
    2H3/t8-/m1/s1;
    HADDOKGXXGGODW-MRVPVSSYSA-N    		 C[C@@H](O)CC1=C(C)C(=O)C(=O)c2c1[nH]c3cc
    ccc23; C[CH](O)CC1=C(C)C(=O)C(=O)c2c1[nH
    ]c3ccccc23; CC1=C(c2c(c3ccccc3[nH]2)C(=O
    )C1=O)C[C@@H](C)O; CC1=C(c2c(c3ccccc3[nH
    ]2)C(=O)C1=O)CC(C)O    		 2-methyl-1-[(2R)-2-oxidanylpropyl]-9H-carbazole-3,4-dione
    14719 AO7
    CHEMBL83628
    ZINC000000057734    		 1 C10 H6 O4 InChI=1S/C10H6O4/c11-7-5-
    9(10(12)13)14-8-4-2-1-3-6
    (7)8/h1-5H,(H,12,13);
    RVMGXWBCQGAWBR-UHFFFAOYSA-N    		 C(=O)(O)C2=CC(c1ccccc1O2)=O; c1ccc2c(c1)
    C(=O)C=C(O2)C(=O)O; OC(=O)C1=CC(=O)c2ccc
    cc2O1    		 4-oxo-4H-1-benzopyran-2-carboxylic acid;
    9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-HYDROXYPROPOXY)-,(1A,2A,3B,5Z,7E)
    14720 AO8 3 C18 H20 B N3 O4 S InChI=1S/C18H20BN3O4S/c23
    -19(24)17-6-2-1-4-15(17)1
    3-21-10-11-22-27(25,26)18
    -7-3-5-14-12-20-9-8-16(14
    )18/h1-9,12,21-24H,10-11,
    13H2;
    KGPSPJNLVIXNTL-UHFFFAOYSA-N    		 OB(O)c1ccccc1CNCCN[S](=O)(=O)c2cccc3cncc
    c23; B(c1ccccc1CNCCNS(=O)(=O)c2cccc3c2cc
    nc3)(O)O    		 [2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid
    14721 AO9
    ZINC000064746500    		 6 C15 H16 N6 O5 S InChI=1S/C15H16N6O5S/c16-
    9-1-2-21(14(25)19-9)13-11
    (23)10(22)8(26-13)6-17-12
    (24)7-5-18-15-20(7)3-4-27
    -15/h1-5,8,10-11,13,22-23
    H,6H2,(H,17,24)(H2,16,19,
    25)/t8-,10-,11-,13-/m1/s1;
    NPCKGXDYODQBDY-UORFTKCHSA-N    		 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CNC(=O)c3
    cnc4sccn34)[C@@H](O)[C@H]2O; O=C1N=C(N)C
    =CN1C2OC(C(O)C2O)CNC(=O)c3cnc4sccn34; c1
    csc2n1c(cn2)C(=O)NCC3C(C(C(O3)N4C=CC(=NC
    4=O)N)O)O; NC1=NC(=O)N(C=C1)[CH]2O[CH](C
    NC(=O)c3cnc4sccn34)[CH](O)[CH]2O; c1csc2
    n1c(cn2)C(=O)NC[C@@H]3[C@H]([C@H]([C@@H]
    (O3)N4C=CC(=NC4=O)N)O)O    		 5'-deoxy-5'-[(imidazo[2,1-b][1,3]thiazol-5-ylcarbonyl)amino]cytidine
    14722 AOA
    CHEMBL347862
    DB02079
    ZINC000004689151    		 6 C2 H5 N O3 InChI=1S/C2H5NO3/c3-6-1-2
    (4)5/h1,3H2,(H,4,5);
    NQRKYASMKDDGHT-UHFFFAOYSA-N    		 O=C(O)CON; C(C(=O)O)ON; NOCC(O)=O (AMINOOXY)ACETIC ACID
    14723 AOB
    CHEMBL3318208
    ZINC000222800581    		 4 C15 H11 N5 O InChI=1S/C15H11N5O/c16-8-
    10-11(7-6-9-4-2-1-3-5-9)1
    8-13-12(10)14(21)20-15(17
    )19-13/h1-7H,(H4,17,18,19
    ,20,21)/b7-6+;
    WPTUPLITBGLORN-VOTSOKGWSA-N    		 N#Cc1c(nc2N=C(N)NC(=O)c12)\C=C\c3ccccc3;
    c1ccc(cc1)/C=C/c2c(c3c([nH]2)N=C(NC3=O)
    N)C#N; c1ccc(cc1)C=Cc2c(c3c([nH]2)N=C(NC
    3=O)N)C#N; NC1=Nc2[nH]c(C=Cc3ccccc3)c(C#
    N)c2C(=O)N1; NC1=Nc2[nH]c(\C=C\c3ccccc3)
    c(C#N)c2C(=O)N1    		 (E)-2-amino-4-oxo-6-styryl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    14724 AOC
    ZINC000095920518    		 3 C13 H15 N5 O4 InChI=1S/C13H15N5O4/c1-2-
    3-21-4-7-9(19)10(20)13(22
    -7)18-6-17-8-11(14)15-5-1
    6-12(8)18/h1,5-7,9-10,13,
    19-20H,3-4H2,(H2,14,15,16
    )/t7-,9-,10-,13-/m1/s1;
    UZXXJOZIXHEZOC-QYVSTXNMSA-N    		 C#CCOC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc
    3c2ncnc3N)O)O; Nc1ncnc2n(cnc12)[CH]3O[CH
    ](COCC#C)[CH](O)[CH]3O; C#CCOCC1C(C(C(O1
    )n2cnc3c2ncnc3N)O)O; n2c1c(ncnc1n(c2)C3O
    C(C(O)C3O)COCC#C)N; Nc1ncnc2n(cnc12)[C@@
    H]3O[C@H](COCC#C)[C@@H](O)[C@H]3O    		 5'-O-prop-2-yn-1-yladenosine
    14725 AOD
    ZINC000058626893    		 2 C14 H16 Br N O4 InChI=1S/C14H16BrNO4/c15-
    9-4-5-12(11(7-9)14(19)20)
    16-10-3-1-2-8(6-10)13(17)
    18/h4-5,7-8,10,16H,1-3,6H
    2,(H,17,18)(H,19,20)/t8-,
    10+/m1/s1;
    RFGYIFBSBOAUHB-SCZZXKLOSA-N    		 c1cc(c(cc1Br)C(=O)O)N[C@H]2CCC[C@H](C2)C
    (=O)O; OC(=O)[CH]1CCC[CH](C1)Nc2ccc(Br)c
    c2C(O)=O; OC(=O)[C@@H]1CCC[C@@H](C1)Nc2c
    cc(Br)cc2C(O)=O; O=C(O)c2c(NC1CC(C(=O)O)
    CCC1)ccc(Br)c2; c1cc(c(cc1Br)C(=O)O)NC2C
    CCC(C2)C(=O)O    		 5-bromo-2-{[(1S,3R)-3-carboxycyclohexyl]amino}benzoic acid
    14726 AOE
    CHEMBL1222035
    DB03860
    ZINC000003917379    		 1 C34 H55 N O3 InChI=1S/C34H55NO3/c1-4-5
    -22-35(3)32(38)15-13-11-9
    -7-6-8-10-12-14-25-23-26-
    24-27(36)16-17-28(26)29-2
    0-21-34(2)30(33(25)29)18-
    19-31(34)37/h16-17,24-25,
    29-31,33,36-37H,4-15,18-2
    3H2,1-3H3/t25-,29-,30+,31
    +,33-,34+/m1/s1;
    BVVFOLSZMQVDKV-KXQIQQEYSA-N    		 O=C(N(CCCC)C)CCCCCCCCCCC2Cc1c(ccc(O)c1)C
    3C2C4C(C)(CC3)C(O)CC4; CCCCN(C)C(=O)CCCC
    CCCCCC[CH]1Cc2cc(O)ccc2[CH]3CC[C]4(C)[CH
    ](O)CC[CH]4[CH]13; CCCCN(C)C(=O)CCCCCCCC
    CC[C@@H]1Cc2cc(O)ccc2[C@H]3CC[C@]4(C)[C@
    @H](O)CC[C@H]4[C@H]13; CCCCN(C)C(=O)CCCC
    CCCCCCC1Cc2cc(ccc2C3C1C4CCC(C4(CC3)C)O)O
    ; CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(cc
    c2[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC
    3)C)O)O    		 N-BUTYL-11-[(7R,8R,9S,13S,14S,17S)-3,17-DIHYDROXY-13-METHYL-7,8,9,11,12,13,14,15,16,17-DECAHYDRO-6H-CYCLOPENTA[A]PHENANTHREN-7-YL]-N-METHYLUNDECANAMIDE
    14727 AOF
    ZINC000004095611    		 3 C9 H15 N4 O9 P InChI=1S/C9H15N4O9P/c10-3
    -6(12-9(17)13-7(3)16)11-8
    -5(15)4(14)2(22-8)1-21-23
    (18,19)20/h2,4-5,8,14-15H
    ,1,10H2,(H2,18,19,20)(H3,
    11,12,13,16,17)/t2-,4-,5-
    ,8-/m1/s1;
    LZEXYCAGPMYXLX-UMMCILCDSA-N    		 C(C1C(C(C(O1)NC2=C(C(=O)NC(=O)N2)N)O)O)O
    P(=O)(O)O; NC1=C(N[CH]2O[CH](CO[P](O)(O)
    =O)[CH](O)[CH]2O)NC(=O)NC1=O; NC1=C(N[C@
    @H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2
    O)NC(=O)NC1=O; O=P(O)(O)OCC2OC(NC=1NC(=O
    )NC(=O)C=1N)C(O)C2O; C([C@@H]1[C@H]([C@H
    ]([C@@H](O1)NC2=C(C(=O)NC(=O)N2)N)O)O)OP
    (=O)(O)O    		 N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine
    14728 AOG
    DB07378
    ZINC000053683016    		 1 C14 H29 N O5 InChI=1S/C14H29NO5/c1-2-3
    -4-5-6-7-8-19-14-13(18)11
    (15)12(17)10(9-16)20-14/h
    10-14,16-18H,2-9,15H2,1H3
    /t10-,11+,12+,13-,14-/m1/
    s1;
    HABUHWBZDNZBSI-MBJXGIAVSA-N    		 CCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](
    O1)CO)O)N)O; CCCCCCCCO[CH]1O[CH](CO)[CH]
    (O)[CH](N)[CH]1O; O(CCCCCCCC)C1OC(C(O)C(
    N)C1O)CO; CCCCCCCCOC1C(C(C(C(O1)CO)O)N)O
    ; CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H
    ](N)[C@H]1O    		 octyl 3-amino-3-deoxy-beta-D-galactopyranoside;
    4-AMINO-2-OCTYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL;
    octyl 3-amino-3-deoxy-beta-D-galactoside;
    octyl 3-amino-3-deoxy-D-galactoside;
    octyl 3-amino-3-deoxy-galactoside
    14729 AOH 1 C50 H60 Mg N4 O6 InChI=1S/C50H61N4O6.Mg/c1
    -12-34-29(6)36-23-37-30(7
    )35(19-20-42(56)60-22-21-
    28(5)18-14-17-27(4)16-13-
    15-26(2)3)47(53-37)45-46(
    50(58)59-11)49(57)44-32(9
    )39(54-48(44)45)25-41-43(
    33(10)55)31(8)38(52-41)24
    -40(34)51-36;/h15,17,21,2
    3-25,30,33,35,46,55H,12-1
    4,16,18-20,22H2,1-11H3,(H
    -,51,52,53,54,57);/q-1;/p
    -1/b27-17+,28-21+;/t30-,3
    3-,35-,46+;/m0./s1;
    RSDQAIDZUXTOBN-UZWLNIDASA-M    		 CCC1=C(C2=[N-]3C1=Cc4c(c(c5n4[Mg]36[N-]7
    =C8C(=C9N6C(=C2)[C@H]([C@@H]9CCC(=O)OC/C
    =C(\C)/CC/C=C(\C)/CCC=C(C)C)C)[C@H](C(=O
    )C8=C(C7=C5)C)C(=O)OC)[C@H](C)O)C)C; CCC
    1=C(C2=[N-]3C1=Cc4c(c(c5n4[Mg]36[N-]7=C8
    C(=C9N6C(=C2)C(C9CCC(=O)OCC=C(C)CCC=C(C)
    CCC=C(C)C)C)C(C(=O)C8=C(C7=C5)C)C(=O)OC)
    C(C)O)C)C; CCC1=C(C)C2=[N-]3C1=Cc4n5c(C=
    C6C(=C7C(=O)[CH](C(=O)OC)C8=C9[CH](CCC(=
    O)OCC=C(C)CCC=C(C)CCC=C(C)C)[CH](C)C(=C2
    )[N]9[Mg]35[N-]6=C78)C)c([CH](C)O)c4C; C
    CC1=C(C)C2=[N@@-]3C1=Cc4n5c(C=C6C(=C7C(=
    O)[C@H](C(=O)OC)C8=C9[C@@H](CCC(=O)OC\C=
    C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](C)C(=C2)[
    N@]9[Mg]35[N@-]6=C78)C)c([C@H](C)O)c4C    		 8(1)-OH-Chlorophyll aF
    14730 AOI
    CHEMBL87285
    ZINC000003861550    		 7 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-/m0/s1;
    QGXBDMJGAMFCBF-HLUDHZFRSA-N    		 C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2C
    C[C@]4([C@H]3CCC4=O)C)O; CC12CCC(CC1CCC3
    C2CCC4(C3CCC4=O)C)O; C[C@]12CC[C@@H](O)C
    [C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3
    CCC4=O; O=C2C1(CCC3C(C1CC2)CCC4C3(CCC(O)
    C4)C)C; C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]
    2CC[C]4(C)[CH]3CCC4=O    		 Androsterone;
    (3alpha,5beta,8alpha,10alpha,13alpha,14beta)-3-hydroxyandrostan-17-one
    14731 AOJ
    CHEMBL4061767
    ZINC000090557920    		 5 C12 H9 F N2 O2 InChI=1S/C12H9FN2O2/c13-6
    -1-2-10-7(3-6)9(5-14-10)8
    -4-11(16)15-12(8)17/h1-3,
    5,8,14H,4H2,(H,15,16,17)/
    t8-/m1/s1;
    MXKLDYKORJEOPR-MRVPVSSYSA-N    		 c1cc2c(cc1F)c(c[nH]2)C3CC(=O)NC3=O; N1C(
    =O)CC(C1=O)c3cnc2c3cc(cc2)F; Fc1ccc2[nH]
    cc([C@H]3CC(=O)NC3=O)c2c1; c1cc2c(cc1F)c
    (c[nH]2)[C@H]3CC(=O)NC3=O; Fc1ccc2[nH]cc
    ([CH]3CC(=O)NC3=O)c2c1    		 (3R)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione
    14732 AOK 1 C25 H26 Cl N3 InChI=1S/C25H26ClN3/c1-3-
    19-6-4-5-7-20(19)21-10-9-
    18(15-22(21)26)16-27-13-1
    2-25-28-23-11-8-17(2)14-2
    4(23)29-25/h4-11,14-15,27
    H,3,12-13,16H2,1-2H3,(H,2
    8,29);
    UEXCZYXPWTVPQM-UHFFFAOYSA-N    		 CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4ccc(cc
    4n3)C; CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(C
    )cc4n3)cc2Cl    		 ~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methyl-1~{H}-benzimidazol-2-yl)ethanamine
    14733 AOL 1 C5 H11 N O4 InChI=1S/C5H11NO4/c6-1-2(
    7)4(9)5(10)3(1)8/h1-5,7-1
    0H,6H2/t1-,2+,3-,4+,5-;
    LZCRRHQKPAEPKL-CTPMEXECSA-N    		 C1(C(C(C(C1O)O)O)O)N; C1([C@H]([C@H]([C@
    H]([C@H]1O)O)O)O)N; N[CH]1[CH](O)[CH](O)
    [CH](O)[CH]1O; N[C@H]1[C@@H](O)[C@@H](O)
    [C@@H](O)[C@H]1O; OC1C(N)C(O)C(O)C1O    		 (1R,2R,3S,4S,5R)-5-AMINOCYCLOPENTANE-1,2,3,4-TETROL
    14734 AOM
    CHEMBL316048
    DB03882
    ZINC000003814412    		 4 C19 H32 O2 InChI=1S/C19H32O2/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/h12-17,20-21H,3
    -11H2,1-2H3/t12-,13-,14-,
    15-,16-,17-,18-,19-/m0/s1;
    CBMYJHIOYJEBSB-YSZCXEEOSA-N    		 C[C]12CC[CH]3[CH](CC[CH]4C[CH](O)CC[C]34
    C)[CH]1CC[CH]2O; C[C@]12CC[C@@H](C[C@@H]
    1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4
    O)C)O; C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C
    @@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O; CC12
    CCC(CC1CCC3C2CCC4(C3CCC4O)C)O; OC4CC3C(C
    1C(C2C(C)(CC1)C(O)CC2)CC3)(C)CC4    		 5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL
    14735 AON
    DB03926
    ZINC000006500050    		 1 C19 H32 O2 InChI=1S/C19H32O2/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/h12-17,20-21H,3
    -11H2,1-2H3/t12-,13-,14-,
    15-,16-,17+,18-,19-/m0/s1;
    CBMYJHIOYJEBSB-MFXFBURESA-N    		 C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2
    CC[C@]4([C@H]3CC[C@H]4O)C)O; C[C]12CC[CH
    ]3[CH](CC[CH]4C[CH](O)CC[C]34C)[CH]1CC[C
    H]2O; CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O;
    C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O
    )CC[C@]34C)[C@@H]1CC[C@H]2O; OC4CC3C(C1C
    (C2C(C)(CC1)C(O)CC2)CC3)(C)CC4    		 5-ALPHA-ANDROSTANE-3-BETA,17-ALPHA-DIOL
    14736 AOO
    CHEMBL1231002
    ZINC000001635497    		 1 C9 H17 N5 O InChI=1S/C9H17N5O/c1-5-10
    -7-12-8(11-6(2)3)14-9(13-
    7)15-4/h6H,5H2,1-4H3,(H2,
    10,11,12,13,14);
    PXWUKZGIHQRDHL-UHFFFAOYSA-N    		 CCNc1nc(NC(C)C)nc(OC)n1; CCNc1nc(nc(n1)O
    C)NC(C)C; O(c1nc(nc(n1)NC(C)C)NCC)C    		 N-ethyl-6-methoxy-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine;
    Atraton
    14737 AOP
    ZINC000006397287    		 2 C7 H15 N O2 InChI=1S/C7H15NO2/c1-2-3-
    4-7-10-8-5-6-9/h6,8H,2-5,
    7H2,1H3;
    PKNNPRVGISCRDL-UHFFFAOYSA-N    		 CCCCCONCC=O; O=CCNOCCCCC PENTYLOXYAMINO-ACETALDEHYDE
    14738 AOQ
    CHEMBL1450
    DB01117
    ZINC000116473771    		 10 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/h1-4,9-13,15,26H,5-8H2/
    t13-,15-;
    KUCQYCKVKVOKAY-CTYIDZIISA-N    		 Clc1ccc(cc1)C4CCC(C=3C(=O)c2ccccc2C(=O)C
    =3O)CC4; c1ccc2c(c1)C(=O)C(=C(C2=O)O)C3C
    CC(CC3)c4ccc(cc4)Cl; OC1=C([C@H]2CC[C@@H
    ](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O; OC
    1=C([CH]2CC[CH](CC2)c3ccc(Cl)cc3)C(=O)c4
    ccccc4C1=O    		 2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxynaphthalene-1,4-dione;
    Atovaquone
    14739 AOR
    ZINC000001532657    		 1 C7 H14 N2 O3 InChI=1S/C7H14N2O3/c1-5(1
    0)9-6(7(11)12)3-2-4-8/h6H
    ,2-4,8H2,1H3,(H,9,10)(H,1
    1,12)/t6-/m0/s1;
    JRLGPAXAGHMNOL-LURJTMIESA-N    		 CC(=O)N[C@@H](CCCN)C(=O)O; CC(=O)N[CH](C
    CCN)C(O)=O; CC(=O)NC(CCCN)C(=O)O; O=C(NC
    (C(=O)O)CCCN)C; CC(=O)N[C@@H](CCCN)C(O)=
    O    		 N~2~-ACETYL-L-ORNITHINE
    14740 AOS
    ZINC000002508226    		 15 C6 H12 O6 InChI=1S/C6H12O6/c7-1-3(9
    )5(11)6(12)4(10)2-8/h1,3-
    6,8-12H,2H2/t3-,4+,5-,6+/
    m0/s1;
    GZCGUPFRVQAUEE-BGPJRJDNSA-N    		 C([C@H]([C@H]([C@H]([C@H](C=O)O)O)O)O)O;
    OC[CH](O)[CH](O)[CH](O)[CH](O)C=O; OC[C
    @@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O; O
    =CC(O)C(O)C(O)C(O)CO; C(C(C(C(C(C=O)O)O)
    O)O)O    		 D-ALLOSE
    14741 AOT
    CHEMBL3248231
    ZINC000001679336    		 6 C8 H7 N O3 InChI=1S/C8H7NO3/c10-7(8(
    11)12)9-6-4-2-1-3-5-6/h1-
    5H,(H,9,10)(H,11,12);
    PQJZHMCWDKOPQG-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)C(=O)O; OC(=O)C(=O)Nc1cc
    ccc1    		 2-oxidanylidene-2-phenylazanyl-ethanoic acid
    14742 AOU 3 C25 H20 Cl2 N2 O4 InChI=1S/C25H20Cl2N2O4/c1
    -13(2)25-21(22(28-33-25)2
    0-17(26)8-5-9-18(20)27)24
    (32)16-12-29(3)23-14(10-1
    1-19(30)31)6-4-7-15(16)23
    /h4-13H,1-3H3,(H,30,31)/b
    11-10+;
    UIMYWZDHAJEOJS-ZHACJKMWSA-N    		 c4cc(c(c3noc(c3C(c1cn(c2c1cccc2[C@H]=CC(
    O)=O)C)=O)C(C)C)c(c4)Cl)Cl; CC(C)c1onc(c
    2c(Cl)cccc2Cl)c1C(=O)c3cn(C)c4c(cccc34)C
    =CC(O)=O; CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)
    C(=O)c3cn(c4c3cccc4C=CC(=O)O)C; CC(C)c1c
    (c(no1)c2c(cccc2Cl)Cl)C(=O)c3cn(c4c3cccc
    4/C=C/C(=O)O)C; CC(C)c1onc(c2c(Cl)cccc2C
    l)c1C(=O)c3cn(C)c4c(cccc34)/C=C/C(O)=O    		 (2E)-3-{3-[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazole-4-carbonyl]-1-methyl-1H-indol-7-yl}prop-2-enoic acid
    14743 AOV 44 C10 H17 N5 O14 P2 V InChI=1S/C10H15N5O10P2.3H
    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)(
    H2,11,12,13)(H2,18,19,20)
    ;3*1H2;;/q;;;;;+4/p-4/t4-
    ,6-,7-,10-;;;;;/m1...../s
    1;
    SWCHWRVRYDCWAN-AZGWGOJFSA-J    		 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)O)N; c1nc(c2c(n1)n(cn2)C3C(C(
    C(O3)COP(=O)(O)OP(=O)(O)O[V](=O)(O)(O)O)
    O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](
    O)(=O)O[P](O)(=O)O[V](O)(O)(O)=O)[CH](O)
    [CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO
    [P](O)(=O)O[P](O)(=O)O[V](O)(O)(O)=O)[C@
    @H](O)[C@H]3O    		 ADP ORTHOVANADATE
    14744 AOW 2 C24 H24 Cl N4 O2 InChI=1S/C24H24ClN4O2/c1-
    2-17-6-3-4-7-18(17)19-11-
    10-16(14-20(19)25)15-26-1
    3-12-23-27-21-8-5-9-22(29
    (30)31)24(21)28-23/h3-11,
    14,26H,2,12-13,15H2,1H3,(
    H,27,28)(H,30,31)/q+1;
    ZWQQIHSRGSCGEI-UHFFFAOYSA-N    		 CCc1ccccc1c2ccc(CNCCc3[nH]c4c(cccc4[N+](
    O)=O)n3)cc2Cl; CCc1ccccc1c2ccc(cc2Cl)CNC
    Cc3[nH]c4c(n3)cccc4[N+](=O)O    		 [2-[2-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methylamino]ethyl]-3~{H}-benzimidazol-4-yl]-oxidanyl-oxidanylidene-azanium
    14745 AOX
    CHEMBL272195
    ZINC000003861661    		 5 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-/m0/s1;
    QGXBDMJGAMFCBF-LUJOEAJASA-N    		 C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2
    CC[C@]4([C@H]3CCC4=O)C)O; CC12CCC(CC1CCC
    3C2CCC4(C3CCC4=O)C)O; O=C2C1(CCC3C(C1CC2
    )CCC4C3(CCC(O)C4)C)C; C[C@]12CC[C@H](O)C
    [C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3
    CCC4=O; C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]
    2CC[C]4(C)[CH]3CCC4=O    		 (3Beta,5alpha)-3-Hydroxyandrostan-17-one;
    Epiandrosterone
    14746 AOY
    CHEMBL4209934    		 4 C12 H13 N O2 InChI=1S/C12H13NO2/c14-12
    -10(5-4-8-15-12)9-13-11-6
    -2-1-3-7-11/h1-3,6-7,9,13
    H,4-5,8H2/b10-9+;
    OFOTXGOGHOCRQE-MDZDMXLPSA-N    		 c1ccc(cc1)NC=C2CCCOC2=O; c1ccc(cc1)N/C=C
    /2\CCCOC2=O; N(c1ccccc1)/C=C2\CCCOC2=O;
    O=C1OCCC\C1=C/Nc2ccccc2; O=C1OCCCC1=CNc2
    ccccc2    		 (3E)-3-[(phenylamino)methylidene]oxan-2-one
    14747 AOZ 2 C9 H13 N3 O4 InChI=1S/C9H13N3O4/c1-5(8
    (13)14)12-7(9(15)16)2-6-3
    -10-4-11-6/h3-5,7,12H,2H2
    ,1H3,(H,10,11)(H,13,14)(H
    ,15,16)/t5-,7+/m1/s1;
    KEMGAOPOGGLPBQ-VDTYLAMSSA-N    		 CC(C(=O)O)NC(Cc1c[nH]cn1)C(=O)O; C[CH](N
    [CH](Cc1c[nH]cn1)C(O)=O)C(O)=O; C[C@@H](
    N[C@@H](Cc1c[nH]cn1)C(O)=O)C(O)=O    		 Histopine
    14748 AP
    CHEMBL400756
    ZINC000001504382    		 0 C16 H11 N InChI=1S/C16H11N/c17-14-9
    -7-12-5-4-10-2-1-3-11-6-8
    -13(14)16(12)15(10)11/h1-
    9H,17H2;
    YZVWKHVRBDQPMQ-UHFFFAOYSA-N    		 c1cc2ccc3ccc(c4c3c2c(c1)cc4)N; c4cc2ccc1
    ccc(N)c3c1c2c(cc3)c4; Nc1ccc2ccc3cccc4cc
    c1c2c34    		 N-1-AMINOPYRENE
    14749 AP0
    ZINC000150348266    		 9 C22 H30 N6 O14 P2 InChI=1S/C22H30N6O14P2/c1
    -10(29)11-3-2-4-27(5-11)2
    1-17(32)15(30)12(40-21)6-
    38-43(34,35)42-44(36,37)3
    9-7-13-16(31)18(33)22(41-
    13)28-9-26-14-19(23)24-8-
    25-20(14)28/h2,4-5,8-9,12
    -13,15-18,21-22,30-33H,3,
    6-7H2,1H3,(H,34,35)(H,36,
    37)(H2,23,24,25)/t12-,13-
    ,15-,16-,17-,18-,21-,22-/
    m1/s1;
    CIWXCGUGRDQCHH-RBEMOOQDSA-N    		 CC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P](O)
    (=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C
    @@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
    ; Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)
    OCC2OC(N3C=C(CC=C3)C(C)=O)C(O)C2O)C(O)C1
    O; CC(=O)C1=CN(C=CC1)C2C(C(C(O2)COP(=O)(
    O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O
    )O)O)O; CC(=O)C1=CN(C=CC1)[C@H]2[C@@H]([
    C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@@](=O)(
    O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c
    4ncnc5N)O)O)O)O; CC(=O)C1=CN(C=CC1)[CH]2
    O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH
    ]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)
    [CH]2O    		 ACETYL PYRIDINE ADENINE DINUCLEOTIDE, REDUCED
    14750 AP1
    CHEMBL110674
    DB01723
    ZINC000024433235    		 3 C38 H47 N O11 InChI=1S/C38H47NO11/c1-7-
    28(26-21-33(46-4)36(48-6)
    34(22-26)47-5)37(42)39-18
    -9-8-13-29(39)38(43)50-30
    (25-11-10-12-27(20-25)49-
    23-35(40)41)16-14-24-15-1
    7-31(44-2)32(19-24)45-3/h
    10-12,15,17,19-22,28-30H,
    7-9,13-14,16,18,23H2,1-6H
    3,(H,40,41)/t28-,29-,30+/
    m0/s1;
    XCCRAOPQCACRFC-OIFRRMEBSA-N    		 CC[C@@H](c1cc(c(c(c1)OC)OC)OC)C(=O)N2CCC
    C[C@H]2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4
    cccc(c4)OCC(=O)O; O=C(N3C(C(=O)OC(c1cccc
    (OCC(=O)O)c1)CCc2ccc(OC)c(OC)c2)CCCC3)C(
    c4cc(OC)c(OC)c(OC)c4)CC; CC[C@H](C(=O)N1
    CCCC[C@H]1C(=O)O[C@H](CCc2ccc(OC)c(OC)c2
    )c3cccc(OCC(O)=O)c3)c4cc(OC)c(OC)c(OC)c4
    ; CC[CH](C(=O)N1CCCC[CH]1C(=O)O[CH](CCc2
    ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3)c4cc(O
    C)c(OC)c(OC)c4; CCC(c1cc(c(c(c1)OC)OC)OC
    )C(=O)N2CCCCC2C(=O)OC(CCc3ccc(c(c3)OC)OC
    )c4cccc(c4)OCC(=O)O    		 {3-[3-(3,4-DIMETHOXY-PHENYL)-1-(1-{1-[2-(3,4,5-TRIMETHOXY-PHENYL)-BUTYRYL]-PIPERIDIN-2YL}-VINYLOXY)-PROPYL]-PHENOXY}-ACETIC ACID
    14751 AP2
    CHEMBL583969
    DB03148
    ZINC000013527614    		 17 C11 H17 N5 O9 P2 InChI=1S/C11H17N5O9P2/c12
    -9-6-10(14-2-13-9)16(3-15
    -6)11-8(18)7(17)5(25-11)1
    -24-27(22,23)4-26(19,20)2
    1/h2-3,5,7-8,11,17-18H,1,
    4H2,(H,22,23)(H2,12,13,14
    )(H2,19,20,21)/t5-,7-,8-,
    11-/m1/s1;
    OLCWZBFDIYXLAA-IOSLPCCCSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(
    =O)(O)O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[
    CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]
    3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)CO[P@@](=O)(CP(=O)(O)O)O)O)O)
    N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@]
    (O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O; O=
    P(O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)
    C(O)C3O    		 PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER
    14752 AP3
    ZINC000005963859    		 1 C11 H19 N O5 S InChI=1S/C11H19NO5S/c1-10
    (2,17)5(8(13)14)7-12-6(9(
    15)16)11(3,4)18-7/h5-7,12
    ,17H,1-4H3,(H,13,14)(H,15
    ,16)/t5-,6+,7-/m1/s1;
    MAATUKZAHQWKEG-DSYKOEDSSA-N    		 O=C(O)C(C(O)(C)C)C1SC(C(C(=O)O)N1)(C)C;
    CC(C)(O)[CH]([CH]1N[CH](C(O)=O)C(C)(C)S1
    )C(O)=O; CC(C)(O)[C@H]([C@@H]1N[C@@H](C(
    O)=O)C(C)(C)S1)C(O)=O; CC1([C@@H](N[C@H]
    (S1)[C@H](C(=O)O)C(C)(C)O)C(=O)O)C; CC1(
    C(NC(S1)C(C(=O)O)C(C)(C)O)C(=O)O)C    		 2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
    14753 AP4
    DB03332
    ZINC000012503472    		 3 C8 H9 N5 O3 InChI=1S/C8H9N5O3/c9-7-11
    -5-4(6(14)12-7)13-3(1-10-
    5)2-16-8(13)15/h3H,1-2H2,
    (H4,9,10,11,12,14)/t3-/m1
    /s1;
    XAZOBOCYEGBXHD-GSVOUGTGSA-N    		 NC1=NC2=C(N3[CH](CN2)COC3=O)C(=O)N1; O=C
    1C3=C(N=C(N)N1)NCC2N3C(=O)OC2; C1C2COC(=
    O)N2C3=C(N1)N=C(NC3=O)N; C1[C@@H]2COC(=O
    )N2C3=C(N1)N=C(NC3=O)N; NC1=NC2=C(N3[C@H
    ](CN2)COC3=O)C(=O)N1    		 7-AMINO-3,3A,4,5-TETRAHYDRO-8H-2-OXA-5,6,8,9B-TETRAAZA-CYCLOPENTA[A]NAPHTHALENE-1,9-DIONE;
    5,6-CYCLIC-TETRAHYDROPTERIDINE
    14754 AP5
    CHEMBL437508
    DB01717
    ZINC000096085195    		 130 C20 H29 N10 O22 P5 InChI=1S/C20H29N10O22P5/c
    21-15-9-17(25-3-23-15)29(
    5-27-9)19-13(33)11(31)7(4
    7-19)1-45-53(35,36)49-55(
    39,40)51-57(43,44)52-56(4
    1,42)50-54(37,38)46-2-8-1
    2(32)14(34)20(48-8)30-6-2
    8-10-16(22)24-4-26-18(10)
    30/h3-8,11-14,19-20,31-34
    H,1-2H2,(H,35,36)(H,37,38
    )(H,39,40)(H,41,42)(H,43,
    44)(H2,21,23,25)(H2,22,24
    ,26)/t7-,8-,11-,12-,13-,1
    4-,19-,20-/m1/s1;
    OIMACDRJUANHTJ-XPWFQUROSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C
    (C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N; Nc1ncn
    c2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[
    P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@]
    (O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n
    5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O; c1nc(c
    2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3
    )CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O[P@@
    ](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H
    ]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N; Nc
    1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P
    ](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O
    )OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)nc
    nc56)[CH](O)[CH]3O    		 BIS(ADENOSINE)-5'-PENTAPHOSPHATE
    14755 AP6
    DB02911
    ZINC000003870723    		 4 C12 H14 N6 InChI=1S/C12H14N6/c13-10-
    9-11(18-12(14)17-10)15-6-
    8(16-9)7-4-2-1-3-5-7/h1-5
    ,8,16H,6H2,(H5,13,14,15,1
    7,18)/t8-/m0/s1;
    VEKRIXRQADJFAG-QMMMGPOBSA-N    		 c1ccc(cc1)C2CNc3c(c(nc(n3)N)N)N2; Nc1nc(
    N)c2N[CH](CNc2n1)c3ccccc3; n3c(nc2c(NC(c
    1ccccc1)CN2)c3N)N; c1ccc(cc1)[C@@H]2CNc3
    c(c(nc(n3)N)N)N2; Nc1nc(N)c2N[C@@H](CNc2
    n1)c3ccccc3    		 2,4-DIAMINO-6-PHENYL-5,6,7,8,-TETRAHYDROPTERIDINE
    14756 AP7 0 C10 H15 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    8-5-9(13-2-12-8)15(3-14-5
    )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)/p+1/t4-,6-,
    7-,10-/m1/s1;
    UDMBCSSLTHHNCD-KQYNXXCUSA-O    		 c1[nH+]c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)COP(=O)(O)O)O)O)N; Nc1[nH+]cn
    c2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C
    @@H](O)[C@H]3O; c1[nH+]c(c2c(n1)n(cn2)C3
    C(C(C(O3)COP(=O)(O)O)O)O)N; O=P(O)(O)OCC
    3OC(n2cnc1c(N)[nH+]cnc12)C(O)C3O; Nc1[nH
    +]cnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[
    CH](O)[CH]3O    		 N1-PROTONATED ADENOSINE-5'-MONOPHOSPHATE
    14757 AP8
    DB04629    		 1 C59 H101 N3 O14 InChI=1S/C59H101N3O14/c1-
    38-27-28-39(2)50(72-18)31
    -29-40(3)56(67)44(7)52(76
    -59(69)49(36-70-16)61(13)
    14)24-20-19-21-26-54(65)7
    4-51(25-22-23-48(35-38)71
    -17)43(6)55(66)41(4)30-32
    -53(75-58(68)46(9)60(11)1
    2)45(8)57(73-47(10)64)42(
    5)33-34-62(15)37-63/h19-2
    3,26,28,33-34,37-38,40-46
    ,48-53,55-57,66-67H,24-25
    ,27,29-32,35-36H2,1-18H3/
    b20-19+,23-22+,26-21+,34-
    33+,39-28+/t38-,40-,41+,4
    2-,43-,44-,45+,46+,48+,49
    +,50+,51+,52-,53-,55+,56-
    ,57-/m1/s1;
    JMXMEKJLQWJRHY-GDEZZODWSA-N    		 C[C@@H]1CC[C@@H](/C(=C/C[C@H](C[C@H](\C=
    C\C[C@H](OC(=O)\C=C\C=C\C[C@H]([C@H]([C@
    @H]1O)C)OC(=O)[C@H](COC)N(C)C)[C@@H](C)[
    C@H]([C@@H](C)CC[C@H]([C@H](C)[C@@H]([C@
    H](C)\C=C\N(C)C=O)OC(=O)C)OC(=O)[C@H](C)
    N(C)C)O)OC)C)/C)OC; COC[CH](N(C)C)C(=O)O
    [CH]1CC=CC=CC(=O)O[CH](CC=C[CH](C[CH](C)
    CC=C(C)[CH](CC[CH](C)[CH](O)[CH]1C)OC)OC
    )[CH](C)[CH](O)[CH](C)CC[CH](OC(=O)[CH](
    C)N(C)C)[CH](C)[CH](OC(C)=O)[CH](C)C=CN(
    C)C=O; O=CN(\C=C\C(C)C(OC(=O)C)C(C)C(OC(
    =O)C(N(C)C)C)CCC(C)C(O)C(C)C1OC(=O)C=CC=
    CCC(OC(=O)C(N(C)C)COC)C(C)C(O)C(C)CCC(OC
    )C(=CCC(CC(OC)C=CC1)C)C)C; COC[C@H](N(C)
    C)C(=O)O[C@@H]1C\C=C\C=C\C(=O)O[C@@H](C/
    C=C/[C@@H](C[C@H](C)C/C=C(C)/[C@H](CC[C@
    @H](C)[C@@H](O)[C@@H]1C)OC)OC)[C@@H](C)[
    C@@H](O)[C@@H](C)CC[C@@H](OC(=O)[C@H](C)
    N(C)C)[C@H](C)[C@H](OC(C)=O)[C@H](C)\C=C
    \N(C)C=O; CC1CCC(C(=CCC(CC(C=CCC(OC(=O)C
    =CC=CCC(C(C1O)C)OC(=O)C(COC)N(C)C)C(C)C(
    C(C)CCC(C(C)C(C(C)C=CN(C)C=O)OC(=O)C)OC(
    =O)C(C)N(C)C)O)OC)C)C)OC    		 (8R,9R,10R,11R,14S,18S,20S,24S)-24-{(1R,2S,3R,6R,7R,8R,9S,10E)-8-(ACETYLOXY)-6-[(N,N-DIMETHYLALANYL)OXY]-11-[FORMYL(MET HYL)AMINO]-2-HYDROXY-1,3,7,9-TETRAMETHYLUNDEC-10-ENYL}-10-HYDROXY-14,20-DIMETHOXY-9,11,15,18-TETRAMETHYL-2-OXOOXACYCLOTE TRACOSA-3,5,15,21-TETRAEN-8-YL N,N,O-TRIMETHYLSERINATE;
    APLYRONINE A
    14758 AP9
    DB07379    		 1 C19 H26 Cl N7 O InChI=1S/C19H26ClN7O/c1-1
    0(2)15(8-28)24-19-25-17(2
    3-14-6-12(20)5-13(21)7-14
    )16-18(26-19)27(9-22-16)1
    1(3)4/h5-7,9-11,15,28H,8,
    21H2,1-4H3,(H2,23,24,25,2
    6)/t15-/m1/s1;
    RAMROQQYRRQPDL-OAHLLOKOSA-N    		 CC(C)[CH](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c3nc
    n(C(C)C)c3n1; Clc1cc(N)cc(c1)Nc3nc(nc2c3
    ncn2C(C)C)NC(C(C)C)CO; CC(C)[C@@H](CO)Nc
    1nc(c2c(n1)n(cn2)C(C)C)Nc3cc(cc(c3)Cl)N;
    CC(C)[C@@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c
    3ncn(C(C)C)c3n1; CC(C)C(CO)Nc1nc(c2c(n1)
    n(cn2)C(C)C)Nc3cc(cc(c3)Cl)N    		 (2S)-2-({6-[(3-AMINO-5-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL;
    AMINOPURVALANOL
    14759 APA
    ZINC000015277701    		 6 C10 H12 N2 O3 InChI=1S/C10H12N2O3/c11-9
    (12)7-3-1-6(2-4-7)5-8(13)
    10(14)15/h1-4,8,13H,5H2,(
    H3,11,12)(H,14,15)/t8-/m0
    /s1;
    FAFAPKBWTCDDJC-QMMMGPOBSA-N    		 [H]/N=C(/c1ccc(cc1)C[C@@H](C(=O)O)O)\N;
    NC(=N)c1ccc(C[C@H](O)C(O)=O)cc1; NC(=N)c
    1ccc(C[CH](O)C(O)=O)cc1; O=C(O)C(O)Cc1cc
    c(cc1)C(=[N@H])N; c1cc(ccc1CC(C(=O)O)O)C
    (=N)N    		 (2S)-3-(4-carbamimidoylphenyl)-2-hydroxypropanoic acid
    14760 APB
    CHEMBL20852
    DB01896
    ZINC000169743006    		 7 C6 H8 B N O2 InChI=1S/C6H8BNO2/c8-6-3-
    1-2-5(4-6)7(9)10/h1-4,9-1
    0H,8H2;
    JMZFEHDNIAQMNB-UHFFFAOYSA-N    		 Nc1cccc(c1)B(O)O; B(c1cccc(c1)N)(O)O; OB
    (O)c1cccc(N)c1    		 M-AMINOPHENYLBORONIC ACID
    14761 APC
    CHEMBL132722
    DB02596
    ZINC000008295117    		 342 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)
    1-26-29(19,20)4-30(21,22)
    28-31(23,24)25/h2-3,5,7-8
    ,11,17-18H,1,4H2,(H,19,20
    )(H,21,22)(H2,12,13,14)(H
    2,23,24,25)/t5-,7-,8-,11-
    /m1/s1;
    CAWZRIXWFRFUQB-IOSLPCCCSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@@](=O)(C[P@](=O)(O)OP(=O)(O)
    O)O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H]
    (CO[P@@](O)(=O)C[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)(CP(=O)(O)OP(=O)(O)O)O)O)
    O)N; O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n
    2cnc1c(ncnc12)N)C(O)C3O; Nc1ncnc2n(cnc12
    )[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](
    O)(O)=O)[CH](O)[CH]3O    		 DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER;
    ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE
    14762 APD
    CHEMBL1231013
    DB02685
    ZINC000001652106    		 3 C10 H13 N O2 InChI=1S/C10H13NO2/c1-7-3
    -2-4-8(5-7)6-9(11)10(12)1
    3/h2-5,9H,6,11H2,1H3,(H,1
    2,13)/t9-/m0/s1;
    JZRBSTONIYRNRI-VIFPVBQESA-N    		 Cc1cccc(c1)CC(C(=O)O)N; O=C(O)C(N)Cc1ccc
    c(c1)C; Cc1cccc(C[CH](N)C(O)=O)c1; Cc1cc
    cc(C[C@H](N)C(O)=O)c1; Cc1cccc(c1)C[C@@H
    ](C(=O)O)N    		 3-METHYLPHENYLALANINE
    14763 APE
    ZINC000034930897    		 0 C9 H12 N2 O2 InChI=1S/C9H12N2O2/c10-8(
    11-9(12)13)6-7-4-2-1-3-5-
    7/h1-5,8,11H,6,10H2,(H,12
    ,13)/t8-/m1/s1;
    FLUFSDHXTIFIQO-MRVPVSSYSA-N    		 c1ccc(cc1)CC(N)NC(=O)O; c1ccc(cc1)C[C@H]
    (N)NC(=O)O; N[CH](Cc1ccccc1)NC(O)=O; O=C
    (O)NC(N)Cc1ccccc1; N[C@@H](Cc1ccccc1)NC(
    O)=O    		 (1-AMINO-2-PHENYL-ETHYL)-CARBAMIC ACID
    14764 APF
    DB07380    		 2 C12 H12 F3 N O2 InChI=1S/C12H12F3NO2/c1-8
    (17)16-10(11(18)12(13,14)
    15)7-9-5-3-2-4-6-9/h2-6,1
    0H,7H2,1H3,(H,16,17)/t10-
    /m0/s1;
    JTIIYPHJIDENCW-JTQLQIEISA-N    		 CC(=O)N[CH](Cc1ccccc1)C(=O)C(F)(F)F; FC(
    F)(F)C(=O)C(NC(=O)C)Cc1ccccc1; CC(=O)N[C
    @@H](Cc1ccccc1)C(=O)C(F)(F)F; CC(=O)NC(C
    c1ccccc1)C(=O)C(F)(F)F    		 1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE)
    14765 APG
    DB07381
    ZINC000000161958    		 5 C9 H10 O3 InChI=1S/C9H10O3/c1-9(12,
    8(10)11)7-5-3-2-4-6-7/h2-
    6,12H,1H3,(H,10,11)/t9-/m
    0/s1;
    NWCHELUCVWSRRS-VIFPVBQESA-N    		 CC(c1ccccc1)(C(=O)O)O; O=C(O)C(O)(c1cccc
    c1)C; C[C@](c1ccccc1)(C(=O)O)O; C[C](O)(
    C(O)=O)c1ccccc1; C[C@@](O)(C(O)=O)c1cccc
    c1    		 ATROLACTIC ACID (2-PHENYL-LACTIC ACID)
    14766 APH 0 C10 H13 N3 O2 InChI=1S/C10H13N3O2/c11-8
    (10(14)15)5-6-1-3-7(4-2-6
    )9(12)13/h1-4,8H,5,11H2,(
    H3,12,13)(H,14,15)/t8-/m1
    /s1;
    XPRCPVGCTGELMN-MRVPVSSYSA-N    		 N[C@H](Cc1ccc(cc1)C(N)=N)C(O)=O; c1cc(cc
    c1CC(C(=O)O)N)C(=N)N; c1cc(ccc1C[C@H](C(
    =O)O)N)C(=N)N; N[CH](Cc1ccc(cc1)C(N)=N)C
    (O)=O; O=C(O)C(N)Cc1ccc(cc1)C(=[N@H])N    		 P-AMIDINOPHENYL-3-ALANINE;
    D-BETA(4-AMIDINOPHENYL)-ALANINE
    14767 API
    CHEMBL415306
    ZINC000001532722    		 49 C7 H14 N2 O4 InChI=1S/C7H14N2O4/c8-4(6
    (10)11)2-1-3-5(9)7(12)13/
    h4-5H,1-3,8-9H2,(H,10,11)
    (H,12,13)/t4-,5+;
    GMKMEZVLHJARHF-SYDPRGILSA-N    		 N[CH](CCC[CH](N)C(O)=O)C(O)=O; C(C[C@H](
    C(=O)O)N)C[C@@H](C(=O)O)N; C(CC(C(=O)O)N
    )CC(C(=O)O)N; N[C@@H](CCC[C@@H](N)C(O)=O
    )C(O)=O; O=C(O)C(N)CCCC(C(=O)O)N    		 2,6-DIAMINOPIMELIC ACID
    14768 APJ
    CHEMBL1231018
    DB07382
    ZINC000040163635    		 28 C17 H16 N8 InChI=1S/C17H16N8/c1-2-10
    (1)13-8-16(25-24-13)22-15
    -5-6-18-17(23-15)21-11-3-
    4-12-14(7-11)20-9-19-12/h
    3-10H,1-2H2,(H,19,20)(H3,
    18,21,22,23,24,25);
    WJNBSTLIALIIEW-UHFFFAOYSA-N    		 n2c1cc(ccc1nc2)Nc5nc(Nc3cc(nn3)C4CC4)ccn
    5; C1CC1c2cc([nH]n2)Nc3ccnc(Nc4ccc5[nH]c
    nc5c4)n3; c1cc2c(cc1Nc3nccc(n3)Nc4cc(n[n
    H]4)C5CC5)nc[nH]2    		 N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
    14769 APK
    ZINC000058655693    		 0 C16 H26 N7 O7 P InChI=1S/C16H26N7O7P/c17-
    9(5-24)3-1-2-4-22-31(27,2
    8)29-6-10-12(25)13(26)16(
    30-10)23-8-21-11-14(18)19
    -7-20-15(11)23/h5,7-10,12
    -13,16,25-26H,1-4,6,17H2,
    (H2,18,19,20)(H2,22,27,28
    )/t9-,10+,12+,13+,16+/m0/
    s1;
    JVYVZNSNEJRNON-UOYPZJKHSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@](=O)(NCCCC[C@@H](C=O)N)O)O)
    O)N; N[CH](CCCCN[P](O)(=O)OC[CH]1O[CH]([
    CH](O)[CH]1O)n2cnc3c(N)ncnc23)C=O; N[C@@
    H](CCCCN[P@@](O)(=O)OC[C@H]1O[C@H]([C@H]
    (O)[C@@H]1O)n2cnc3c(N)ncnc23)C=O; c1nc(c
    2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NCCCCC(C=
    O)N)O)O)O)N; O=CC(N)CCCCNP(=O)(O)OCC3OC(
    n2cnc1c(ncnc12)N)C(O)C3O    		 5'-O-[(S)-{[(5S)-5-AMINO-6-OXOHEXYL]AMINO}(HYDROXY)PHOSPHORYL]ADENOSINE
    14770 APL
    DB07383
    ZINC000002047038    		 1 C12 H14 F3 N O3 InChI=1S/C12H14F3NO3/c1-8
    (17)16-10(11(18,19)12(13,
    14)15)7-9-5-3-2-4-6-9/h2-
    6,10,18-19H,7H2,1H3,(H,16
    ,17)/t10-/m0/s1;
    NETPVFJEHOGNPJ-JTQLQIEISA-N    		 CC(=O)N[C@@H](Cc1ccccc1)C(C(F)(F)F)(O)O;
    CC(=O)N[C@@H](Cc1ccccc1)C(O)(O)C(F)(F)F
    ; CC(=O)N[CH](Cc1ccccc1)C(O)(O)C(F)(F)F;
    FC(F)(F)C(O)(O)C(NC(=O)C)Cc1ccccc1; CC(
    =O)NC(Cc1ccccc1)C(C(F)(F)F)(O)O    		 N-(1-BENZYL-3,3,3-TRIFLUORO-2,2-DIHYDROXY-PROPYL)-ACETAMIDE
    14771 APM
    ZINC000006505666    		 0 C10 H13 N3 O2 InChI=1S/C10H13N3O2/c11-8
    (10(14)15)5-6-2-1-3-7(4-6
    )9(12)13/h1-4,8H,5,11H2,(
    H3,12,13)(H,14,15)/t8-/m0
    /s1;
    NIOKQPJRXDRREF-QMMMGPOBSA-N    		 O=C(O)C(N)Cc1cc(ccc1)C(=[N@H])N; c1cc(cc
    (c1)C(=N)N)CC(C(=O)O)N; N[CH](Cc1cccc(c1
    )C(N)=N)C(O)=O; N[C@@H](Cc1cccc(c1)C(N)=
    N)C(O)=O; c1cc(cc(c1)C(=N)N)C[C@@H](C(=O
    )O)N    		 M-AMIDINOPHENYL-3-ALANINE
    14772 APN 0 C11 H16 N7 O3 InChI=1S/C11H15N7O3/c12-1
    -2-17(4-8(20)21)7(19)3-18
    -6-16-9-10(13)14-5-15-11(
    9)18/h5-6H,1-4,12H2,(H,20
    ,21)(H2,13,14,15)/p+1;
    DUMWERDMQQCWPO-UHFFFAOYSA-O    		 Nc1ncnc2n(CC(=O)N(CC[NH3+])CC(O)=O)cnc12
    ; O=C(O)CN(C(=O)Cn1c2ncnc(c2nc1)N)CC[NH3
    +]; c1nc(c2c(n1)n(cn2)CC(=O)N(CC[NH3+])C
    C(=O)O)N    		 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-ADENINE
    14773 APO
    CHEMBL1231023
    DB03292
    ZINC000003873029    		 5 C3 H8 N O5 P InChI=1S/C3H8NO5P/c4-2(3(
    5)6)1-10(7,8)9/h2H,1,4H2,
    (H,5,6)(H2,7,8,9)/t2-/m1/
    s1;
    LBTABPSJONFLPO-UWTATZPHSA-N    		 C(C(C(=O)O)N)P(=O)(O)O; O=C(O)C(N)CP(=O)
    (O)O; N[C@H](C[P](O)(O)=O)C(O)=O; C([C@H
    ](C(=O)O)N)P(=O)(O)O; N[CH](C[P](O)(O)=O
    )C(O)=O    		 D-2-AMINO-3-PHOSPHONO-PROPIONIC ACID
    14774 APP
    DB07384
    ZINC000169386053    		 0 C8 H13 N O3 InChI=1S/C8H13NO3/c1-6(10
    )9-5-3-2-4-7(9)8(11)12/h7
    H,2-5H2,1H3,(H,11,12)/t7-
    /m0/s1;
    JACZWLDAHFCGCC-ZETCQYMHSA-N    		 CC(=O)N1CCCCC1C(=O)O; CC(=O)N1CCCC[C@H]1
    C(=O)O; CC(=O)N1CCCC[CH]1C(O)=O; CC(=O)N
    1CCCC[C@H]1C(O)=O; O=C(N1C(C(=O)O)CCCC1)
    C    		 1-ACETYL-2-CARBOXYPIPERIDINE
    14775 APQ
    DB02599
    ZINC000005838995    		 1 C12 H16 N4 O S InChI=1S/C12H16N4OS/c1-2-
    3-18-6-7-4-8(13)5-9-10(7)
    15-12(14)16-11(9)17/h4-5H
    ,2-3,6,13H2,1H3,(H3,14,15
    ,16,17);
    RSKNEWMEOVQZII-UHFFFAOYSA-N    		 CCCSCc1cc(N)cc2C(=O)NC(=Nc12)N; O=C1c2c(
    N=C(N1)N)c(cc(N)c2)CSCCC; CCCSCc1cc(cc2c
    1N=C(NC2=O)N)N    		 2,6-DIAMINO-8-PROPYLSULFANYLMETHYL-3H-QUINAZOLINE-4-ONE
    14776 APR
    CHEMBL1231026
    ZINC000017654550    		 357 C15 H23 N5 O14 P2 InChI=1S/C15H23N5O14P2/c1
    6-12-7-13(18-3-17-12)20(4
    -19-7)14-10(23)8(21)5(32-
    14)1-30-35(26,27)34-36(28
    ,29)31-2-6-9(22)11(24)15(
    25)33-6/h3-6,8-11,14-15,2
    1-25H,1-2H2,(H,26,27)(H,2
    8,29)(H2,16,17,18)/t5-,6-
    ,8-,9-,10-,11-,14-,15-/m1
    /s1;
    SRNWOUGRCWSEMX-KEOHHSTQSA-N    		 O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)O
    P(=O)(O)OCC4OC(O)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)OC[C@@H]4[C@H]([C@H]([
    C@@H](O4)O)O)O)O)O)N; c1nc(c2c(n1)n(cn2)
    C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(
    O4)O)O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[C
    H](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O
    )[CH](O)[CH]4O)[CH](O)[CH]3O; Nc1ncnc2n(
    cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@]
    (O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4
    O)[C@@H](O)[C@H]3O    		 ADENOSINE-5-DIPHOSPHORIBOSE
    14777 APS
    DB03000
    ZINC000002046907    		 2 C8 H11 N5 O InChI=1S/C8H11N5O/c1-5(14
    )2-13-4-12-6-7(9)10-3-11-
    8(6)13/h3-5,14H,2H2,1H3,(
    H2,9,10,11)/t5-/m0/s1;
    MJZYTEBKXLVLMY-YFKPBYRVSA-N    		 C[CH](O)Cn1cnc2c(N)ncnc12; C[C@H](O)Cn1c
    nc2c(N)ncnc12; CC(Cn1cnc2c1ncnc2N)O; C[C
    @@H](Cn1cnc2c1ncnc2N)O; n1c(c2ncn(c2nc1)
    CC(O)C)N    		 9-HYDROXYPROPYLADENINE, S-ISOMER
    14778 APT
    DB04357    		 2 C14 H13 N6 O3 InChI=1S/C14H12N6O3/c15-1
    4-19-11-10(12(21)20-14)18
    -9(6-17-11)5-16-8-3-1-7(2
    -4-8)13(22)23/h1-4,6,16H,
    5H2,(H,22,23)(H3,15,17,19
    ,20,21)/p+1;
    JOAQINSXLLMRCV-UHFFFAOYSA-O    		 c1cc(ccc1C(=O)O)NCc2cnc3c(n2)c(nc([nH+]3
    )N)O; Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cn
    c2[nH+]1; O=C(O)c1ccc(cc1)NCc2nc3c(nc2)[
    nH+]c(nc3O)N    		 2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-METHYL]-4-HYDROXY-PTERIDIN-1-IUM;
    PTERIC ACID
    14779 APU
    DB01792
    ZINC000024469737    		 8 C19 H25 N7 O15 P2 InChI=1S/C19H25N7O15P2/c2
    0-15-10-16(22-5-21-15)26(
    6-23-10)18-11(29)13(7(3-2
    7)38-18)41-43(35,36)37-4-
    8-14(40-42(32,33)34)12(30
    )17(39-8)25-2-1-9(28)24-1
    9(25)31/h1-2,5-8,11-14,17
    -18,27,29-30H,3-4H2,(H,35
    ,36)(H2,20,21,22)(H,24,28
    ,31)(H2,32,33,34)/t7-,8-,
    11-,12-,13-,14-,17-,18-/m
    1/s1;
    FZCSEXOMUJFOHQ-KPKSGTNCSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](
    O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@
    H]4O[P](O)(O)=O)N5C=CC(=O)NC5=O)[C@H]3O;
    O=C1C=CN(C(=O)N1)C2OC(C(OP(=O)(O)O)C2O)
    COP(=O)(O)OC5C(OC(n4cnc3c(ncnc34)N)C5O)C
    O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]
    ([C@H](O3)CO)O[P@](=O)(O)OC[C@@H]4[C@H](
    [C@H]([C@@H](O4)N5C=CC(=O)NC5=O)O)OP(=O)
    (O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C
    O)OP(=O)(O)OCC4C(C(C(O4)N5C=CC(=O)NC5=O)
    O)OP(=O)(O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O
    [CH](CO)[CH](O[P](O)(=O)OC[CH]4O[CH]([CH
    ](O)[CH]4O[P](O)(O)=O)N5C=CC(=O)NC5=O)[C
    H]3O    		 ADENYLYL-3'-5'-PHOSPHO-URIDINE-3'-MONOPHOSPHATE
    14780 APV
    ZINC000015877739    		 1 C13 H19 N3 O7 S InChI=1S/C13H19N3O7S/c14-
    5(12(20)21)2-1-3-7(18)15-
    8-10(19)16-9(13(22)23)6(4
    -17)24-11(8)16/h5-6,8-9,1
    1,17H,1-4,14H2,(H,15,18)(
    H,20,21)(H,22,23)/t5-,6+,
    8+,9+,11+/m0/s1;
    ONQGMOJLKCORAC-DANLAGSESA-N    		 C(C[C@@H](C(=O)O)N)CC(=O)N[C@H]1[C@@H]2N
    (C1=O)[C@H]([C@H](S2)CO)C(=O)O; C(CC(C(=
    O)O)N)CC(=O)NC1C2N(C1=O)C(C(S2)CO)C(=O)O
    ; O=C2N1C(C(=O)O)C(SC1C2NC(=O)CCCC(C(=O)
    O)N)CO; N[C@@H](CCCC(=O)N[C@H]1[C@H]2S[C
    @H](CO)[C@@H](N2C1=O)C(O)=O)C(O)=O; N[CH
    ](CCCC(=O)N[CH]1[CH]2S[CH](CO)[CH](N2C1=
    O)C(O)=O)C(O)=O    		 6-(5-AMINO-5-CARBOXY-PENTANOYLAMINO)-3-HYDROXYMETHYL-7-OXO-4-THIA-1-AZA-BICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID;
    ALPHA-HYDROXYMETHYL-BETA-DEMETHYL-ISOPENICILLIN N
    14781 APW 1 C10 H14 Mg N6 O9 P2 InChI=1S/C10H16N6O9P2.Mg/
    c11-8-5-9(14-2-13-8)16(3-
    15-5)10-7(18)6(17)4(24-10
    )1-23-27(21,22)25-26(12,1
    9)20;/h2-4,6-7,10,17-18H,
    1H2,(H,21,22)(H2,11,13,14
    )(H3,12,19,20);/q;+2/p-2/
    t4-,6-,7-,10-;/m1./s1;
    XFWUVFOBMRZZRT-MCDZGGTQSA-L    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P]4(=O)O[M
    g]O[P](N)(=O)O4)[CH](O)[CH]3O; c1nc(c2c(
    n1)n(cn2)C3C(C(C(O3)COP4(=O)O[Mg]OP(=O)(
    O4)N)O)O)N; O=P4(O[Mg]OP(=O)(OCC3OC(n1c2
    ncnc(N)c2nc1)C(O)C3O)O4)N; c1nc(c2c(n1)n
    (cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@]
    4(=O)O[Mg]O[P@](=O)(O4)N)O)O)N; Nc1ncnc2
    n(cnc12)[C@@H]3O[C@H](CO[P@]4(=O)O[Mg]O[
    P@](N)(=O)O4)[C@@H](O)[C@H]3O    		 {5'-O-[(R)-{[(S)-AMINO(HYDROXY-KAPPAO)PHOSPHORYL]OXY}(HYDROXY-KAPPAO)PHOSPHORYL]ADENOSINATO(2-)}MAGNESIUM;
    MAGNESIUM-5'-ADENYLY-BETA-AMIDO-DIPHOSPHATE
    14782 APX
    DB04497    		 4 C15 H29 N5 O17 P3 InChI=1S/C15H28N5O17P3/c1
    6-12-7-13(18-3-17-12)20(4
    -19-7)14-11(36-38(25,26)2
    7)9(22)6(34-14)2-33-40(30
    ,31)37-39(28,29)32-1-5-8(
    21)10(23)15(24)35-5/h4-6,
    8-12,14-15,17-18,21-24H,1
    -3,16H2,(H,28,29)(H,30,31
    )(H2,25,26,27)/p+1/t5-,6-
    ,8-,9-,10-,11-,12-,14-,15
    -/m1/s1;
    QHNQLFGTVLWISK-MQSGHBOVSA-O    		 O=P(O)(O)OC3C(O)C(OC3n1c2c(nc1)C(N)NC[NH
    2+]2)COP(=O)(O)OP(=O)(O)OCC4OC(O)C(O)C4O
    ; c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O
    )OCC4C(C(C(O4)O)O)O)O)OP(=O)(O)O)[NH2+]C
    NC2N; N[C@@H]1NC[NH2+]c2n(cnc12)[C@@H]3O
    [C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]
    4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@
    H]3O[P](O)(O)=O; c1nc2c(n1[C@H]3[C@@H]([
    C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)
    OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O
    P(=O)(O)O)[NH2+]CNC2N; N[CH]1NC[NH2+]c2n
    (cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O
    )OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH
    ]3O[P](O)(O)=O    		 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHORIBOSE
    14783 APY
    CHEMBL32189
    ZINC000000011050    		 3 C6 H8 N2 InChI=1S/C6H8N2/c7-5-6-3-
    1-2-4-8-6/h1-4H,5,7H2;
    WOXFMYVTSLAQMO-UHFFFAOYSA-N    		 c1ccnc(c1)CN; n1ccccc1CN; NCc1ccccn1 2-AMINOMETHYL-PYRIDINE
    14784 APZ
    CHEMBL14882
    DB02041
    ZINC000008581462    		 1 C8 H7 N3 O2 InChI=1S/C8H7N3O2/c9-4-1-
    2-5-6(3-4)8(13)11-10-7(5)
    12/h1-3H,9H2,(H,10,12)(H,
    11,13);
    HUDPLKWXRLNSPC-UHFFFAOYSA-N    		 c1cc2c(cc1N)C(=O)NNC2=O; Nc1ccc2C(=O)NNC
    (=O)c2c1; O=C2c1c(ccc(N)c1)C(=O)NN2    		 4-AMINOPHTHALHYDRAZIDE
    14785 AQ0
    CHEMBL4444783    		 1 C19 H17 N3 O2 InChI=1S/C19H17N3O2/c20-2
    2-21-14-8-5-13(6-9-14)18-
    11-17(23)16-10-7-12-3-1-2
    -4-15(12)19(16)24-18/h1-4
    ,7,10-11,13-14H,5-6,8-9H2
    /t13-,14+;
    MCMLNAPQDOZTMY-OKILXGFUSA-N    		 c1ccc2c(c1)ccc3c2OC(=CC3=O)C4CCC(CC4)N=[
    N+]=[N-]; [N-]=[N+]=N[C@@H]1CC[C@@H](CC1
    )C2=CC(=O)c3ccc4ccccc4c3O2; c4c3c(c2OC(C
    1CCC(CC1)\N=[N+]=[N-])=CC(=O)c2cc3)ccc4;
    [N-]=[N+]=N[CH]1CC[CH](CC1)C2=CC(=O)c3c
    cc4ccccc4c3O2    		 2-(cis-4-azidocyclohexyl)-4H-naphtho[1,2-b]pyran-4-one
    14786 AQ1
    CHEMBL4210011
    ZINC000005182435    		 4 C13 H14 F N3 O InChI=1S/C13H14FN3O/c1-2-
    5-9-8-12(18)17-13(15-9)16
    -11-7-4-3-6-10(11)14/h3-4
    ,6-8H,2,5H2,1H3,(H2,15,16
    ,17,18);
    PKDFHRREPYQILX-UHFFFAOYSA-N    		 CCCC1=CC(=O)NC(=N1)Nc2ccccc2F; N2=C(Nc1c
    (F)cccc1)NC(C=C2CCC)=O    		 2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one
    14787 AQ2
    CHEMBL2164411
    ZINC000095556783    		 1 C21 H25 N3 O4 S2 InChI=1S/C21H25N3O4S2/c1-
    14(2)20-13-19-18(7-10-22-
    21(19)23-20)15-3-5-17(6-4
    -15)30(27,28)24-16-8-11-2
    9(25,26)12-9-16/h3-7,10,1
    3-14,16,24H,8-9,11-12H2,1
    -2H3,(H,22,23);
    QBYYCHRRPPTEBG-UHFFFAOYSA-N    		 CC(C)c1cc2c(ccnc2[nH]1)c3ccc(cc3)S(=O)(=
    O)NC4CCS(=O)(=O)CC4; O=S4(=O)CCC(NS(=O)(
    =O)c3ccc(c2ccnc1nc(cc12)C(C)C)cc3)CC4; C
    C(C)c1[nH]c2nccc(c3ccc(cc3)[S](=O)(=O)NC
    4CC[S](=O)(=O)CC4)c2c1    		 N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-[2-(1-methylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
    14788 AQ3
    ZINC000098208669    		 1 C17 H22 N3 O8 P InChI=1S/C17H22N3O8P/c1-1
    0-16(22)12(11(6-18-10)9-2
    8-29(25,26)27)7-19-14(17(
    23)24)8-20-13-4-2-3-5-15(
    13)21/h2-6,14,19-22H,7-9H
    2,1H3,(H,23,24)(H2,25,26,
    27)/t14-/m1/s1;
    SQQFVNZWYFZVSY-CQSZACIVSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CNc2ccccc2O
    )C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CN[C
    @H](CNc2ccccc2O)C(=O)O)O; Cc1ncc(CO[P](O
    )(O)=O)c(CN[C@H](CNc2ccccc2O)C(O)=O)c1O;
    O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CNc
    2ccccc2O; Cc1ncc(CO[P](O)(O)=O)c(CN[CH](
    CNc2ccccc2O)C(O)=O)c1O    		 N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-3-[(2-hydroxyphenyl)amino]-D-alanine
    14789 AQ4
    CHEMBL553
    DB00530
    ZINC000001546066    		 6 C22 H23 N3 O4 InChI=1S/C22H23N3O4/c1-4-
    16-6-5-7-17(12-16)25-22-1
    8-13-20(28-10-8-26-2)21(2
    9-11-9-27-3)14-19(18)23-1
    5-24-22/h1,5-7,12-15H,8-1
    1H2,2-3H3,(H,23,24,25);
    AAKJLRGGTJKAMG-UHFFFAOYSA-N    		 n2c1c(cc(OCCOC)c(OCCOC)c1)c(nc2)Nc3cc(C#
    C)ccc3; COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2
    cc1OCCOC; COCCOc1cc2c(cc1OCCOC)ncnc2Nc3c
    ccc(c3)C#C    		 [6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLPHENYL)AMINE;
    ERLOTINIB
    14790 AQ5 1 C20 H24 N6 InChI=1S/C20H24N6/c1-2-8-
    25-20(6-1)7-3-11-26(13-20
    )17-5-10-22-19-18(17)15(1
    2-23-19)16-4-9-21-14-24-1
    6/h4-5,9-10,12,14,25H,1-3
    ,6-8,11,13H2,(H,22,23)/t2
    0-/m0/s1;
    UELSMLDRSQFVHG-FQEVSTJZSA-N    		 C1CC[C@@]2(CCCN(C2)c3ccnc4[nH]cc(c5ccncn
    5)c34)NC1; C1CC[C]2(CCCN(C2)c3ccnc4[nH]c
    c(c5ccncn5)c34)NC1; c1cnc2c(c1N3CCCC4(C3
    )CCCCN4)c(c[nH]2)c5ccncn5; c1cnc2c(c1N3C
    CC[C@]4(C3)CCCCN4)c(c[nH]2)c5ccncn5    		 (6~{S})-8-(3-pyrimidin-4-yl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane
    14791 AQ6
    CHEMBL4556229
    DB18052    		 4 C31 H32 N4 O4 InChI=1S/C31H32N4O4/c32-2
    8-25(35-16-14-34(15-17-35
    )21-6-2-1-3-7-21)18-24(33
    -20-12-10-19(11-13-20)31(
    38)39)26-27(28)30(37)23-9
    -5-4-8-22(23)29(26)36/h4-
    5,8-13,18,21,33H,1-3,6-7,
    14-17,32H2,(H,38,39);
    YLGUWQFLCMWHDK-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)N4CCN(
    CC4)C5CCCCC5)Nc6ccc(cc6)C(=O)O; Nc1c(cc(
    Nc2ccc(cc2)C(O)=O)c3C(=O)c4ccccc4C(=O)c1
    3)N5CCN(CC5)C6CCCCC6    		 4-[[4-azanyl-3-(4-cyclohexylpiperazin-1-yl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]benzoic acid
    14792 AQ7 0 C12 H20 N2 O4 InChI=1S/C12H20N2O4/c1-3-
    10(15)14-6-4-5-9(7-14)11(
    16)13-8(2)12(17)18/h8-9H,
    3-7H2,1-2H3,(H,13,16)(H,1
    7,18)/t8-,9+/m0/s1;
    HQZBKHPGGGAOQQ-DTWKUNHWSA-N    		 CCC(=O)N1CCC[CH](C1)C(=O)N[CH](C)C(O)=O;
    CCC(=O)N1CCC[C@H](C1)C(=O)N[C@@H](C)C(=
    O)O; CCC(=O)N1CCC[C@H](C1)C(=O)N[C@@H](C
    )C(O)=O; CCC(=O)N1CCCC(C1)C(=O)NC(C)C(=O
    )O; C(=O)(CC)N1CC(C(NC(C)C(=O)O)=O)CCC1    		 N-[(3R)-1-propanoylpiperidine-3-carbonyl]-L-alanine;
    N-[(3R)-1-acryloylpiperidine-3-carbonyl]-L-alanine, bound form
    14793 AQ8 2 C25 H26 Cl N3 O InChI=1S/C25H26ClN3O/c1-3
    -18-7-4-5-8-19(18)20-12-1
    1-17(15-21(20)26)16-27-14
    -13-24-28-22-9-6-10-23(30
    -2)25(22)29-24/h4-12,15,2
    7H,3,13-14,16H2,1-2H3,(H,
    28,29);
    BBCQBZAKORODMM-UHFFFAOYSA-N    		 CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4cccc(c
    4n3)OC; CCc1ccccc1c2ccc(CNCCc3[nH]c4cccc
    (OC)c4n3)cc2Cl    		 ~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(4-methoxy-1~{H}-benzimidazol-2-yl)ethanamine
    14794 AQ9
    CHEMBL499256
    ZINC000049889356    		 3 C32 H50 O13 InChI=1S/C32H50O13/c1-15-
    11-31-9-5-18-29(2,7-4-8-3
    0(18,3)28(41)44-26-24(39)
    22(37)20(35)16(12-33)42-2
    6)19(31)6-10-32(15,14-31)
    45-27-25(40)23(38)21(36)1
    7(13-34)43-27/h16-27,33-4
    0H,1,4-14H2,2-3H3/t16-,17
    -,18+,19+,20-,21-,22+,23+
    ,24-,25-,26+,27+,29-,30-,
    31-,32+/m1/s1;
    YWPVROCHNBYFTP-OSHKXICASA-N    		 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[
    C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@
    H]([C@H](O5)CO)O)O)O)(C)C(=O)O[C@H]6[C@@
    H]([C@H]([C@@H]([C@H](O6)CO)O)O)O; C[C]1
    2CCC[C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]2
    3)(C4)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5
    O)C(=O)O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]
    6O; C=C1/C5(CC4(C1)CCC3C(C(OC2OC(C(C(O)C
    2O)O)CO)=O)(C)CCCC3(C4CC5)C)OC6OC(CO)C(O
    )C(O)C6O; C[C@@]12CCC[C@](C)([C@H]1CC[C@
    ]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@@H]5O[C
    @H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)O[C
    @@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O;
    CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(
    C(C(C(O5)CO)O)O)O)(C)C(=O)OC6C(C(C(C(O6)
    CO)O)O)O    		 1-O-[(8alpha,9beta,10alpha,13alpha)-13-(beta-D-glucopyranosyloxy)-18-oxokaur-16-en-18-yl]-beta-D-glucopyranose;
    Rubusoside
    14795 AQA 8 C6 H8 O6 InChI=1S/C6H8O6/c7-2-1-3(
    5(9)10)12-6(11)4(2)8/h1-2
    ,4,6-8,11H,(H,9,10)/t2-,4
    +,6-/m0/s1;
    IAKKJSVSFCTLRY-DJSBZWDSSA-N    		 C1=C(OC(C(C1O)O)O)C(=O)O; C1=C(O[C@@H]([
    C@@H]([C@H]1O)O)O)C(=O)O; O=C(O)C=1OC(C(
    C(C=1)O)O)O; O[CH]1OC(=C[CH](O)[CH]1O)C(
    O)=O; O[C@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O    		 4-deoxy-beta-L-threo-hex-4-enopyranuronic acid;
    4-deoxy-beta-L-threo-hex-4-enuronic acid;
    4-deoxy-L-threo-hex-4-enuronic acid;
    4-deoxy-threo-hex-4-enuronic acid
    14796 AQB
    CHEMBL2403819
    ZINC000089469522    		 2 C34 H40 N10 O2 InChI=1S/C34H40N10O2/c1-3
    4(2,3)29-20-30(44(42-29)2
    6-9-6-8-22(35)18-26)41-33
    (46)40-24-13-11-23(12-14-
    24)39-32-27-19-25(15-16-2
    8(27)36-21-37-32)38-31(45
    )10-7-17-43(4)5/h6,8-9,11
    -16,18-21H,7,10,17,35H2,1
    -5H3,(H,38,45)(H,36,37,39
    )(H2,40,41,46);
    WIVSUJLYDAGUDC-UHFFFAOYSA-N    		 CN(C)CCCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc
    4cc(nn4c5cccc(N)c5)C(C)(C)C)cc3)c2c1; O=
    C(Nc5cc1c(ncnc1Nc2ccc(cc2)NC(=O)Nc4cc(nn
    4c3cc(ccc3)N)C(C)(C)C)cc5)CCCN(C)C; CC(C
    )(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccc(c
    c3)Nc4c5cc(ccc5ncn4)NC(=O)CCCN(C)C    		 N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-4-(dimethylamino)butanamide
    14797 AQC
    ZINC000005002669    		 0 C15 H9 N O3 InChI=1S/C15H9NO3/c16-15(
    19)8-5-6-11-12(7-8)14(18)
    10-4-2-1-3-9(10)13(11)17/
    h1-7H,(H2,16,19);
    RMBCGKBEXUZXEN-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)C(=O)N; NC
    (=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1; O=C(N)
    c3ccc2C(=O)c1c(cccc1)C(=O)c2c3    		 9,10-dioxo-9,10-dihydroanthracene-2-carboxamide
    14798 AQD
    ZINC000000538069    		 2 C21 H26 Cl N3 O2 InChI=1S/C21H26ClN3O2/c1-
    14-18(9-10-25(14)13-15-7-
    5-4-6-8-15)24-21(26)16-11
    -17(22)19(23-2)12-20(16)2
    7-3/h4-8,11-12,14,18,23H,
    9-10,13H2,1-3H3,(H,24,26)
    /t14-,18-/m1/s1;
    KRVOJOCLBAAKSJ-RDTXWAMCSA-N    		 COc1c(cc(c(c1)NC)Cl)C(=O)NC2CCN(C2C)Cc3c
    cccc3; CNc1cc(OC)c(cc1Cl)C(=O)N[CH]2CCN(
    Cc3ccccc3)[CH]2C; C[C@@H]1[C@@H](CCN1Cc2
    ccccc2)NC(=O)c3cc(c(cc3OC)NC)Cl; CNc1cc(
    OC)c(cc1Cl)C(=O)N[C@@H]2CCN(Cc3ccccc3)[C
    @@H]2C; CC1C(CCN1Cc2ccccc2)NC(=O)c3cc(c(
    cc3OC)NC)Cl    		 Nemonapride;
    N-[(2R,3R)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide
    14799 AQE 1 C19 H23 N5 S InChI=1S/C19H23N5S/c1-2-7
    -23-19(5-1)6-3-10-24(13-1
    9)15-4-8-20-17-16(15)14(1
    2-22-17)18-21-9-11-25-18/
    h4,8-9,11-12,23H,1-3,5-7,
    10,13H2,(H,20,22)/t19-/m0
    /s1;
    AZYKATVQZWSITP-IBGZPJMESA-N    		 C1CC[C]2(CCCN(C2)c3ccnc4[nH]cc(c5sccn5)c
    34)NC1; c1cnc2c(c1N3CCCC4(C3)CCCCN4)c(c[
    nH]2)c5nccs5; c1cnc2c(c1N3CCC[C@]4(C3)CC
    CCN4)c(c[nH]2)c5nccs5; C1CC[C@@]2(CCCN(C
    2)c3ccnc4[nH]cc(c5sccn5)c34)NC1    		 2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
    14800 AQG
    CHEMBL1802728
    ZINC000022309248    		 4 C23 H30 N6 O2 InChI=1S/C23H30N6O2/c1-3-
    29(4-2)22(30)17-10-12-18(
    13-11-17)26-23-27-20-19(2
    4-15-25-20)21(28-23)31-14
    -16-8-6-5-7-9-16/h10-13,1
    5-16H,3-9,14H2,1-2H3,(H2,
    24,25,26,27,28);
    XHEQSRJCJTWWAH-UHFFFAOYSA-N    		 CCN(CC)C(=O)c1ccc(cc1)Nc2nc3c(c(n2)OCC4C
    CCCC4)[nH]cn3; c12nc(nc(c1ncn2)OCC3CCCCC
    3)Nc4ccc(cc4)C(N(CC)CC)=O; CCN(CC)C(=O)c
    1ccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)cc1    		 4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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