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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    13601 AG7
    ZINC000014880293    		 32 C31 H41 F N4 O7 InChI=1S/C31H41FN4O7/c1-5
    -42-27(38)11-10-24(16-21-
    12-13-33-29(21)39)34-30(4
    0)22(15-20-6-8-23(32)9-7-
    20)17-26(37)28(18(2)3)35-
    31(41)25-14-19(4)43-36-25
    /h6-9,14,18,21-22,24,28H,
    5,10-13,15-17H2,1-4H3,(H,
    33,39)(H,34,40)(H,35,41)/
    t21-,22+,24+,28-/m0/s1;
    LMIUALQNZXJHOG-IFILWLFVSA-N    		 O=C(NC(C(=O)CC(C(=O)NC(CC1C(=O)NCC1)CCC(
    =O)OCC)Cc2ccc(F)cc2)C(C)C)c3noc(c3)C; CC
    OC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC
    (=O)[CH](NC(=O)c2cc(C)on2)C(C)C)Cc3ccc(F
    )cc3; CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2
    ccc(cc2)F)CC(=O)C(C(C)C)NC(=O)c3cc(on3)C
    ; CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)
    [C@@H](CC(=O)[C@@H](NC(=O)c2cc(C)on2)C(C
    )C)Cc3ccc(F)cc3; CCOC(=O)CC[C@H](C[C@@H]
    1CCNC1=O)NC(=O)[C@H](Cc2ccc(cc2)F)CC(=O)
    [C@H](C(C)C)NC(=O)c3cc(on3)C    		 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER;
    RUPINTRIVIR, bound form
    13602 AG8 2 C19 H37 N O6 P2 S InChI=1S/C19H37NO6P2S/c1-
    17(9-6-11-18(2)13-8-15-20
    (4)5)10-7-12-19(3)14-16-2
    9-28(24,25)26-27(21,22)23
    /h10-11,14H,6-9,12-13,15-
    16H2,1-5H3,(H,24,25)(H2,2
    1,22,23)/b17-10+,18-11+,1
    9-14+;
    WNRLOKILDUQQLN-WNWLUAIZSA-N    		 CN(C)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CS[P
    ](O)(=O)O[P](O)(O)=O; CC(=CCCC(=CCCC(=CC
    SP(=O)(O)OP(=O)(O)O)C)C)CCCN(C)C; C/C(=C
    \CC/C(=C/CC/C(=C/CS[P@@](=O)(O)OP(=O)(O)
    O)/C)/C)/CCCN(C)C; O=P(O)(OP(=O)(O)SC/C=
    C(/CC\C=C(/C)CC\C=C(/C)CCCN(C)C)C)O; CN(
    C)CCCC(C)=CCCC(C)=CCCC(C)=CCS[P](O)(=O)O
    [P](O)(O)=O    		 S-[(2E,6E,10E)-14-(dimethylamino)-3,7,11-trimethyltetradeca-2,6,10-trien-1-yl] trihydrogen thiodiphosphate
    13603 AG9 0 C14 H30 N7 O7 P InChI=1S/C14H26N7O7P/c15-
    9-3-6-21(14(20-9)19-5-2-1
    -4-18-13(16)17)12-11(23)1
    0(22)8(28-12)7-27-29(24,2
    5)26/h3,6,8,10-12,22-23H,
    1-2,4-5,7H2,(H8,15,16,17,
    18,19,20,24,25,26)/t8-,10
    -,11-,12-/m1/s1;
    IIGUQJFGJGKMTR-HJQYOEGKSA-N    		 C1=CN(C(=NC1N)NCCCCNC(N)N)[C@H]2[C@@H]([
    C@@H]([C@H](O2)COP(=O)(O)O)O)O; C1=CN(C(
    =NC1N)NCCCCNC(N)N)C2C(C(C(O2)COP(=O)(O)O
    )O)O; NC(N)NCCCCNC1=N[CH](N)C=CN1[CH]2O[
    CH](CO[P](O)(O)=O)[CH](O)[CH]2O; NC(N)NC
    CCCNC1=N[C@@H](N)C=CN1[C@@H]2O[C@H](CO[P
    ](O)(O)=O)[C@@H](O)[C@H]2O; [O-]P([O-])(
    =O)OCC2OC([n+]1c(nc(N)cc1)NCCCCNC(=[NH2+
    ])\N)C(O)C2O    		 AGMATIDINE
    13604 AGA
    DB07349    		 0 C19 H36 O10 P InChI=1S/C19H37O10P/c1-3-
    5-7-8-9-11-19(23)29-17(14
    -26-18(22)10-6-4-2)15-28-
    30(24,25)27-13-16(21)12-2
    0/h16-17,20-21H,3-15H2,1-
    2H3,(H,24,25)/p-1/t16-,17
    +/m0/s1;
    UQSXQYRZHMGKIE-DLBZAZTESA-M    		 CCCCCCCC(=O)O[CH](COC(=O)CCCC)CO[P]([O-]
    )(=O)OC[CH](O)CO; CCCCCCCC(=O)O[C@H](COC
    (=O)CCCC)COP(=O)([O-])OC[C@H](CO)O; CCCC
    CCCC(=O)O[C@H](COC(=O)CCCC)CO[P]([O-])(=
    O)OC[C@@H](O)CO; CCCCCCCC(=O)OC(COC(=O)C
    CCC)COP(=O)([O-])OCC(CO)O; O=C(OC(COP([O
    -])(=O)OCC(O)CO)COC(=O)CCCC)CCCCCCC    		 (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE;
    PHOSPHATIDYL GLYCEROL
    13605 AGB 1 C19 H27 N5 O InChI=1S/C19H27N5O/c20-17
    (21)23-16-3-1-12(2-4-16)1
    1-22-18(25)24-19-8-13-5-1
    4(9-19)7-15(6-13)10-19/h1
    -4,13-15H,5-11H2,(H4,20,2
    1,23)(H2,22,24,25)/t13-,1
    4+,15-,19-;
    YQPLKJCBEOVDBS-CSVIQDERSA-N    		 [H]/N=C(/N)\Nc1ccc(cc1)CNC(=O)NC23CC4CC(
    C2)CC(C4)C3; [H]N=C(N)Nc1ccc(cc1)CNC(=O)
    NC23CC4CC(C2)CC(C4)C3; NC(=N)Nc1ccc(CNC(
    =O)NC23CC4CC(CC(C4)C2)C3)cc1; O=C(NCc1cc
    c(NC(=[N@H])N)cc1)NC24CC3CC(CC(C2)C3)C4    		 N-(1-ADAMANTYL)-N'-(4-GUANIDINOBENZYL)UREA
    13606 AGC 0 C6 H12 O6 InChI=1/C6H12O6/c7-1-2-3(
    8)4(9)5(10)6(11)12-2/h2-1
    1H,1H2/t2-,3-,4+,5-,6+/m1
    /s1;
    WQZGKKKJIJFFOK-DVKNGEFBBQ    		 C(C1C(C(C(C(O1)O)O)O)O)O; C([C@@H]1[C@H]
    ([C@@H]([C@H]([C@H](O1)O)O)O)O)O; OC[CH]
    1O[CH](O)[CH](O)[CH](O)[CH]1O; OC[C@H]1O
    [C@H](O)[C@H](O)[C@@H](O)[C@@H]1O; OC1C(
    O)C(OC(O)C1O)CO    		 ALPHA-D-GLUCOSE
    13607 AGD
    ZINC000058631587    		 0 C8 H10 N6 O3 InChI=1S/C8H10N6O3/c9-3(7
    (16)17)1-14-2-11-4-5(14)1
    2-8(10)13-6(4)15/h2-3H,1,
    9H2,(H,16,17)(H3,10,12,13
    ,15)/t3-/m1/s1;
    BYXRWAYRLQEIRT-GSVOUGTGSA-N    		 c1nc2c(n1CC(C(=O)O)N)N=C(NC2=O)N; N[C@H]
    (Cn1cnc2C(=O)NC(=Nc12)N)C(O)=O; c1nc2c(n
    1C[C@H](C(=O)O)N)N=C(NC2=O)N; N[CH](Cn1c
    nc2C(=O)NC(=Nc12)N)C(O)=O; O=C(O)C(N)Cn1
    c2N=C(NC(=O)c2nc1)N    		 3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-D-alanine
    13608 AGE
    CHEMBL12760
    DB07350
    ZINC000013493184    		 2 C16 H16 N2 O3 InChI=1S/C16H16N2O3/c1-18
    -11-13(10-14(18)7-8-16(20
    )17-21)15(19)9-12-5-3-2-4
    -6-12/h2-8,10-11,21H,9H2,
    1H3,(H,17,20)/b8-7+;
    UFQOXIMRSMFQRI-BQYQJAHWSA-N    		 O=C(c1cc(\C=C\C(=O)NO)n(c1)C)Cc2ccccc2;
    Cn1cc(cc1\C=C\C(=O)NO)C(=O)Cc2ccccc2; Cn
    1cc(cc1C=CC(=O)NO)C(=O)Cc2ccccc2    		 (2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide;
    APHA Compound 8;
    3-(1-Methyl-4-phenylacetyl-1H-2-pyrrolyl)-N-hydroxypropenamide
    13609 AGF
    DB07351
    ZINC000034930450    		 1 C21 H25 N2 O8 P InChI=1S/C21H25N2O8P/c1-1
    5(23-21(27)30-13-17-10-6-
    3-7-11-17)19(24)22-14-32(
    28,29)31-18(20(25)26)12-1
    6-8-4-2-5-9-16/h2-11,15,1
    8H,12-14H2,1H3,(H,22,24)(
    H,23,27)(H,25,26)(H,28,29
    )/t15-,18-/m0/s1;
    ICACWKLCNCPHAM-YJBOKZPZSA-N    		 C[C@H](NC(=O)OCc1ccccc1)C(=O)NC[P@](O)(=
    O)O[C@@H](Cc2ccccc2)C(O)=O; CC(C(=O)NCP(
    =O)(O)OC(Cc1ccccc1)C(=O)O)NC(=O)OCc2cccc
    c2; C[CH](NC(=O)OCc1ccccc1)C(=O)NC[P](O)
    (=O)O[CH](Cc2ccccc2)C(O)=O; C[C@@H](C(=O
    )NC[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O)
    NC(=O)OCc2ccccc2; O=C(O)C(OP(=O)(O)CNC(=
    O)C(NC(=O)OCc1ccccc1)C)Cc2ccccc2    		 O-(((1R)-((N-(PHENYL-METHOXY-CARBONYL)-ALANYL)-AMINO)METHYL)HYDROXYPHOSPHINYL)3-L-PHENYLLACTATE
    13610 AGG
    CHEMBL916
    DB00775
    ZINC000003806104    		 6 C22 H36 N2 O5 S InChI=1S/C22H36N2O5S/c1-2
    -3-16-30(27,28)24-21(22(2
    5)26)17-19-7-9-20(10-8-19
    )29-15-5-4-6-18-11-13-23-
    14-12-18/h7-10,18,21,23-2
    4H,2-6,11-17H2,1H3,(H,25,
    26)/t21-/m0/s1;
    COKMIXFXJJXBQG-NRFANRHFSA-N    		 CCCC[S](=O)(=O)N[CH](Cc1ccc(OCCCCC2CCNCC
    2)cc1)C(O)=O; O=S(=O)(NC(C(=O)O)Cc2ccc(O
    CCCCC1CCNCC1)cc2)CCCC; CCCCS(=O)(=O)NC(C
    c1ccc(cc1)OCCCCC2CCNCC2)C(=O)O; CCCCS(=O
    )(=O)N[C@@H](Cc1ccc(cc1)OCCCCC2CCNCC2)C(
    =O)O; CCCC[S](=O)(=O)N[C@@H](Cc1ccc(OCCC
    CC2CCNCC2)cc1)C(O)=O    		 TIROFIBAN;
    N-(BUTYLSULFONYL)-O-[4-(4-PIPERIDINYL)BUTYL]-L-TYROSINE
    13611 AGH
    CHEMBL384200
    DB12232
    ZINC000087496076    		 29 C50 H99 N O9 InChI=1S/C50H99NO9/c1-3-5
    -7-9-11-13-15-17-18-19-20
    -21-22-23-24-25-26-27-29-
    31-33-35-37-39-45(54)51-4
    2(41-59-50-49(58)48(57)47
    (56)44(40-52)60-50)46(55)
    43(53)38-36-34-32-30-28-1
    6-14-12-10-8-6-4-2/h42-44
    ,46-50,52-53,55-58H,3-41H
    2,1-2H3,(H,51,54)/t42-,43
    +,44+,46-,47-,48-,49+,50-
    /m0/s1;
    VQFKFAKEUMHBLV-BYSUZVQFSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[C
    H]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)
    [CH](O)CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCC
    CCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[
    C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C
    CCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCCC
    C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC
    CCCCCCCCCC)O)O; CCCCCCCCCCCCCCCCCCCCCCCC
    CC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H
    ]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCC
    CCCCCCCC)O)O; O=C(NC(COC1OC(C(O)C(O)C1O)
    CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
    CCCCCCCCCCC    		 N-{(1S,2R,3S)-1-[(ALPHA-D-GALACTOPYRANOSYLOXY)METHYL]-2,3-DIHYDROXYHEPTADECYL}HEXACOSANAMIDE
    13612 AGI
    CHEMBL28
    DB07352
    ZINC000003871576    		 18 C15 H10 O5 InChI=1S/C15H10O5/c16-9-3
    -1-8(2-4-9)13-7-12(19)15-
    11(18)5-10(17)6-14(15)20-
    13/h1-7,16-18H;
    KZNIFHPLKGYRTM-UHFFFAOYSA-N    		 Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2; c1
    cc(ccc1C2=CC(=O)c3c(cc(cc3O2)O)O)O; O=C1
    c3c(OC(=C1)c2ccc(O)cc2)cc(O)cc3O    		 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one;
    Apigenin
    13613 AGJ
    CHEMBL4079541
    ZINC000585091601    		 1 C18 H20 N2 O4 InChI=1S/C18H20N2O4/c21-1
    1-10-20(17(22)12-14-4-2-1
    -3-5-14)13-15-6-8-16(9-7-
    15)18(23)19-24/h1-9,21,24
    H,10-13H2,(H,19,23);
    GTFAUKGKYICUDS-UHFFFAOYSA-N    		 c1ccc(cc1)CC(=O)N(CCO)Cc2ccc(cc2)C(=O)NO
    ; O=C(Cc1ccccc1)N(Cc2ccc(C(=O)NO)cc2)CCO
    ; OCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Cc2ccccc2    		 N-hydroxy-4-{[(2-hydroxyethyl)(phenylacetyl)amino]methyl}benzamide
    13614 AGK 1 C5 H12 N2 O3 InChI=1S/C5H12N2O3/c8-2-3
    -5(10)4(9)1-6-7-3/h3-10H,
    1-2H2/t3-,4-,5+/m1/s1;
    PPPMSBCQTLJPKM-WDCZJNDASA-N    		 C1[C@H]([C@H]([C@H](NN1)CO)O)O; C1C(C(C(
    NN1)CO)O)O; OC[CH]1NNC[CH](O)[CH]1O; OC[
    C@H]1NNC[C@@H](O)[C@H]1O    		 (3R,4S,5R)-3-(hydroxymethyl)-1,2-diazinane-4,5-diol;
    AZA-GALACTO-FAGOMINE
    13615 AGL
    DB03439    		 20 C6 H13 N O4 InChI=1S/C6H13NO4/c1-2-3(
    7)4(8)5(9)6(10)11-2/h2-6,
    8-10H,7H2,1H3/t2-,3-,4+,5
    -,6+/m1/s1;
    RJKBJEZZABBYBA-DVKNGEFBSA-N    		 C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N; C[C@
    @H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)N;
    C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]
    1N; OC1C(N)C(OC(O)C1O)C; CC1C(C(C(C(O1)O
    )O)O)N    		 4-amino-4,6-dideoxy-alpha-D-glucopyranose;
    4,6-DIDEOXY-4-AMINO-ALPHA-D-GLUCOSE;
    4-amino-4-deoxy-alpha-D-quinovopyranose;
    4-amino-4,6-dideoxy-alpha-D-glucose;
    4-amino-4,6-dideoxy-D-glucose;
    4-amino-4,6-dideoxy-glucose
    13616 AGM 0 C7 H17 N4 O2 InChI=1S/C7H16N4O2/c1-4(1
    1-7(9)10)2-3-5(8)6(12)13/
    h4-5H,2-3,8H2,1H3,(H,12,1
    3)(H4,9,10,11)/p+1/t4-,5-
    /m0/s1;
    AATIXZODJZMQQA-WHFBIAKZSA-O    		 C[C@@H](CC[C@H](N)C(O)=O)NC(N)=[NH2+]; C
    [C@@H](CC[C@@H](C(=O)O)N)NC(=[NH2+])N; C
    C(CCC(C(=O)O)N)NC(=[NH2+])N; C[CH](CC[CH
    ](N)C(O)=O)NC(N)=[NH2+]; O=C(O)C(N)CCC(N
    \C(=[NH2+])N)C    		 5-METHYL-ARGININE
    13617 AGN
    CHEMBL430399
    ZINC000038351657    		 1 C18 H24 N7 O13 P3 InChI=1S/C18H24N7O13P3/c1
    -20-10-5-3-2-4-9(10)17(27
    )37-11-6-13(25-8-21-14-15
    (25)22-18(19)23-16(14)26)
    36-12(11)7-35-41(33,34)38
    -40(31,32)24-39(28,29)30/
    h2-5,8,11-13,20H,6-7H2,1H
    3,(H,33,34)(H3,19,22,23,2
    6)(H4,24,28,29,30,31,32)/
    t11-,12+,13+/m0/s1;
    KKDONOVTNFZJLO-YNEHKIRRSA-N    		 CNc1ccccc1C(=O)OC2CC(OC2COP(=O)(O)OP(=O)
    (NP(=O)(O)O)O)n3cnc4c3N=C(NC4=O)N; CNc1c
    cccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@](
    =O)(O)O[P@@](=O)(NP(=O)(O)O)O)n3cnc4c3N=
    C(NC4=O)N; CNc1ccccc1C(=O)O[CH]2C[CH](O[
    CH]2CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)
    n3cnc4C(=O)NC(=Nc34)N; CNc1ccccc1C(=O)O[
    C@H]2C[C@@H](O[C@@H]2CO[P@@](O)(=O)O[P@@
    ](O)(=O)N[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34
    )N; O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC4OC(n2
    cnc1c2N=C(N)NC1=O)CC4OC(=O)c3ccccc3NC    		 PHOSPHOAMINOPHOSPHONIC ACID 3'-O-(N-METHYLANTHRANILOYL-2'-DEOXYGUANYLATE ESTER
    13618 AGO
    ZINC000058661308    		 4 C18 H22 N7 O14 P3 InChI=1S/C18H22N7O14P3/c1
    -20-9-5-3-2-4-8(9)17(28)3
    8-13-10(6-36-42(34,35)39-
    41(32,33)24-40(29,30)31)3
    7-16(12(13)26)25-7-21-11-
    14(25)22-18(19)23-15(11)2
    7/h2-5,7,10,13,16,20H,6H2
    ,1H3,(H,34,35)(H3,19,22,2
    3,27)(H4,24,29,30,31,32,3
    3)/t10-,13-,16-/m1/s1;
    RVBPPAHXMWBKDD-CKUKBARFSA-N    		 CNc1ccccc1C(=O)O[CH]2[CH](CO[P](O)(=O)O[
    P](O)(=O)N[P](O)(O)=O)O[CH](n3cnc4C(=O)N
    C(=Nc34)N)C2=O; CNc1ccccc1C(=O)O[C@@H]2[
    C@@H](CO[P@](O)(=O)O[P@@](O)(=O)N[P](O)(
    O)=O)O[C@@H](n3cnc4C(=O)NC(=Nc34)N)C2=O;
    O=P(OCC2OC(C(=O)C2OC(=O)c1ccccc1NC)n3c4
    N=C(N)NC(=O)c4nc3)(O)OP(=O)(O)NP(=O)(O)O
    ; CNc1ccccc1C(=O)OC2C(OC(C2=O)n3cnc4c3N=
    C(NC4=O)N)COP(=O)(O)OP(=O)(NP(=O)(O)O)O;
    CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H](C2=
    O)n3cnc4c3N=C(NC4=O)N)CO[P@@](=O)(O)O[P@
    @](=O)(NP(=O)(O)O)O    		 2-amino-9-(5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-3-O-{[2-(methylamino)phenyl]carbonyl}-beta-D-erythro-pentofuranosyl-2-ulose)-1,9-dihydro-6H-purin-6-one
    13619 AGP
    CHEMBL396380
    DB02445
    ZINC000003870803    		 20 C6 H16 N O8 P InChI=1S/C6H16NO8P/c7-3(1
    -8)5(10)6(11)4(9)2-15-16(
    12,13)14/h3-6,8-11H,1-2,7
    H2,(H2,12,13,14)/t3-,4+,5
    +,6+/m0/s1;
    LBNVXZROMBUNNQ-SLPGGIOYSA-N    		 C([C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O
    )O)O)O)N)O; N[C@@H](CO)[C@@H](O)[C@H](O)
    [C@H](O)CO[P](O)(O)=O; C(C(C(C(C(COP(=O)
    (O)O)O)O)O)N)O; N[CH](CO)[CH](O)[CH](O)[
    CH](O)CO[P](O)(O)=O; O=P(O)(O)OCC(O)C(O)
    C(O)C(N)CO    		 2-DEOXY-2-AMINO GLUCITOL-6-PHOSPHATE
    13620 AGQ
    ZINC000103531801    		 0 C10 H13 N5 O4 InChI=1S/C10H13N5O4/c11-5
    (9(18)19)1-4-2-6(14-15-10
    (12)13)8(17)3-7(4)16/h2-3
    ,5,17H,1,11H2,(H,18,19)(H
    4,12,13,15)/b14-6+/t5-/m0
    /s1;
    DVEXRLWHFKQALH-YREIPCOHSA-N    		 N[CH](CC1=CC(=NNC(N)=N)C(=CC1=O)O)C(O)=O
    ; [H]/N=C(\N)/N/N=C/1\C=C(C(=O)C=C1O)C[C
    @@H](C(=O)O)N; N[C@@H](CC1=CC(=N/NC(N)=N
    )\C(=CC1=O)O)C(O)=O; C1=C(C(=O)C=C(C1=NN
    C(=N)N)O)CC(C(=O)O)N; O=C1C=C(O)/C(=N/NC
    (=[N@H])N)C=C1CC(C(=O)O)N    		 3-[(3E)-3-(carbamimidoylhydrazono)-4-hydroxy-6-oxocyclohexa-1,4-dien-1-yl]-L-alanine
    13621 AGR 0 C17 H31 O18 P InChI=1S/C17H31O18P/c18-1
    -6-9(23)10(24)11(25)16(31
    -6)33-17(4-20)14(26)12(7(
    2-19)32-17)34-36(28,29)35
    -13-8(22)5(21)3-30-15(13)
    27/h5-16,18-27H,1-4H2,(H,
    28,29)/t5-,6+,7+,8-,9-,10
    +,11+,12+,13+,14-,15+,16+
    ,17-/m0/s1;
    BUKOQCAFSQWRGX-FSCBZTLPSA-N    		 OC[CH]1O[CH](O[C]2(CO)O[CH](CO)[CH](O[P]
    (O)(=O)O[CH]3[CH](O)OC[CH](O)[CH]3O)[CH]
    2O)[CH](O)[CH](O)[CH]1O; C1[C@@H]([C@@H]
    ([C@H]([C@@H](O1)O)OP(=O)(O)O[C@@H]2[C@H
    ](O[C@@]([C@H]2O)(CO)O[C@@H]3[C@@H]([C@@
    H]([C@H]([C@H](O3)CO)O)O)O)CO)O)O; OC[C@
    H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O[P
    ](O)(=O)O[C@H]3[C@H](O)OC[C@H](O)[C@@H]3
    O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O; C1C(
    C(C(C(O1)O)OP(=O)(O)OC2C(OC(C2O)(CO)OC3C
    (C(C(C(O3)CO)O)O)O)CO)O)O; O=P(OC1C(O)C(
    O)COC1O)(OC3C(OC(OC2OC(CO)C(O)C(O)C2O)(C
    O)C3O)CO)O    		 [(2R,3S,4S,5S)-2,5-bis(hydroxymethyl)-5-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidany l-oxolan-3-yl] [(2R,3R,4S,5S)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate;
    agrocinopine A
    13622 AGS
    CHEMBL131890
    DB02930
    ZINC000008295128    		 2564 C10 H16 N5 O12 P3 S InChI=1S/C10H16N5O12P3S/c
    11-8-5-9(13-2-12-8)15(3-1
    4-5)10-7(17)6(16)4(25-10)
    1-24-28(18,19)26-29(20,21
    )27-30(22,23)31/h2-4,6-7,
    10,16-17H,1H2,(H,18,19)(H
    ,20,21)(H2,11,12,13)(H2,2
    2,23,31)/t4-,6-,7-,10-/m1
    /s1;
    NLTUCYMLOPLUHL-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OP(=S)(O)O)O)O)N; Nc1ncnc2n(cnc1
    2)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O
    [P](O)(O)=S)[C@@H](O)[C@H]3O; Nc1ncnc2n(
    cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)
    O[P](O)(O)=S)[CH](O)[CH]3O; c1nc(c2c(n1)
    n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=
    O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N; O=P(O)(O
    P(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12
    )N)C(O)C3O    		 PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
    ATP-GAMMA-S;
    ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
    ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
    ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
    13623 AGT
    ZINC000058638446    		 0 C8 H20 N4 O2 S InChI=1S/C8H20N4O2S/c9-3-
    1-2-4-12-8(11)15-5-6(10)7
    (13)14/h6,8,12H,1-5,9-11H
    2,(H,13,14)/t6-,8-/m0/s1;
    GZLBOQUKGXMSFX-XPUUQOCRSA-N    		 C(CCNC(N)SCC(C(=O)O)N)CN; O=C(O)C(N)CSC(
    NCCCCN)N; NCCCCN[CH](N)SC[CH](N)C(O)=O;
    C(CCN[C@H](N)SC[C@@H](C(=O)O)N)CN; NCCCC
    N[C@H](N)SC[C@H](N)C(O)=O    		 S-{(S)-AMINO[(4-AMINOBUTYL)AMINO]METHYL}-L-CYSTEINE
    13624 AGU
    CHEMBL225304
    DB05383
    ZINC000008034829    		 4 C H6 N4 InChI=1S/CH6N4/c2-1(3)5-4
    /h4H2,(H4,2,3,5);
    HAMNKKUPIHEESI-UHFFFAOYSA-N    		 C(=N)(N)NN; NNC(N)=N; [N@H]=C(N)NN AMINOGUANIDINE
    13625 AGV
    CHEMBL493457
    ZINC000040430062    		 1 C12 H17 N5 O3 InChI=1S/C12H17N5O3/c13-1
    2-10-9(15-5-16-12)6(1-14-
    10)2-17-3-8(19)11(20)7(17
    )4-18/h1,5,7-8,11,14,18-2
    0H,2-4H2,(H2,13,15,16)/t7
    -,8+,11-/m1/s1;
    RCLRGJMFVIDWTM-VHSKPIJISA-N    		 Nc1ncnc2c(CN3C[CH](O)[CH](O)[CH]3CO)c[nH
    ]c12; c1c(c2c([nH]1)c(ncn2)N)CN3C[C@@H](
    [C@@H]([C@H]3CO)O)O; c1c(c2c([nH]1)c(ncn
    2)N)CN3CC(C(C3CO)O)O; OCC3N(Cc2cnc1c2ncn
    c1N)CC(O)C3O; Nc1ncnc2c(CN3C[C@H](O)[C@H
    ](O)[C@H]3CO)c[nH]c12    		 (2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
    13626 AGW
    ZINC000263620711    		 1 C24 H35 O19 P InChI=1S/C24H35O19P/c25-6
    -12-15(30)16(31)17(32)23(
    38-12)41-24(9-27)20(39-21
    (33)10-4-2-1-3-5-10)18(13
    (7-26)40-24)42-44(35,36)4
    3-19-14(29)11(28)8-37-22(
    19)34/h1-5,11-20,22-23,25
    -32,34H,6-9H2,(H,35,36)/t
    11-,12+,13+,14-,15-,16+,1
    7+,18+,19+,20-,22+,23+,24
    -/m0/s1;
    LMASXRQPXQBKBC-GJRQBPJOSA-N    		 c1ccc(cc1)C(=O)OC2C(C(OC2(CO)OC3C(C(C(C(
    O3)CO)O)O)O)CO)OP(=O)(O)OC4C(C(COC4O)O)O
    ; OC[CH]1O[CH](O[C]2(CO)O[CH](CO)[CH](O[
    P](O)(=O)O[CH]3[CH](O)OC[CH](O)[CH]3O)[C
    H]2OC(=O)c4ccccc4)[CH](O)[CH](O)[CH]1O;
    OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H
    ](O[P](O)(=O)O[C@H]3[C@H](O)OC[C@H](O)[C
    @@H]3O)[C@@H]2OC(=O)c4ccccc4)[C@H](O)[C@
    H](O)[C@H]1O; c1ccc(cc1)C(=O)O[C@H]2[C@@
    H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@@H
    ]([C@H]([C@H](O3)CO)O)O)O)CO)OP(=O)(O)O[
    C@@H]4[C@H]([C@H](CO[C@H]4O)O)O; O=C(OC3
    C(OC1OC(CO)C(O)C(O)C1O)(OC(CO)C3OP(=O)(O
    C2C(O)C(O)COC2O)O)CO)c4ccccc4
    13627 AGX
    ZINC000039310193    		 1 C16 H13 Cl2 N3 O2 InChI=1S/C16H13Cl2N3O2/c1
    -9(15-20-13-4-2-3-5-14(13
    )21-15)23-16(22)19-10-6-7
    -11(17)12(18)8-10/h2-9H,1
    H3,(H,19,22)(H,20,21)/t9-
    /m0/s1;
    MVMZWHAHBIJEDT-VIFPVBQESA-N    		 CC(c1[nH]c2ccccc2n1)OC(=O)Nc3ccc(c(c3)Cl
    )Cl; C[C@@H](c1[nH]c2ccccc2n1)OC(=O)Nc3c
    cc(c(c3)Cl)Cl; Clc1ccc(cc1Cl)NC(=O)OC(c3
    nc2ccccc2n3)C; C[C@H](OC(=O)Nc1ccc(Cl)c(
    Cl)c1)c2[nH]c3ccccc3n2; C[CH](OC(=O)Nc1c
    cc(Cl)c(Cl)c1)c2[nH]c3ccccc3n2    		 (1S)-1-(1H-benzimidazol-2-yl)ethyl (3,4-dichlorophenyl)carbamate
    13628 AGY
    CHEMBL1230881
    ZINC000039310218    		 1 C22 H22 N4 O4 InChI=1S/C22H22N4O4/c1-22
    (2,3)17-12-11-15(13-19(17
    )26(29)30)20(27)24-25-21(
    28)23-18-10-6-8-14-7-4-5-
    9-16(14)18/h4-13H,1-3H3,(
    H,24,27)(H2,23,25,28);
    YZMKNNITNHTADN-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1[N+]([O-])=O)C(=O)NNC(=
    O)Nc2cccc3ccccc23; [O-][N+](=O)c1c(ccc(c
    1)C(=O)NNC(=O)Nc3cccc2ccccc23)C(C)(C)C;
    CC(C)(C)c1ccc(cc1[N+](=O)[O-])C(=O)NNC(=
    O)Nc2cccc3c2cccc3    		 2-[(4-tert-butyl-3-nitrophenyl)carbonyl]-N-naphthalen-1-ylhydrazinecarboxamide
    13629 AH0
    ZINC000034118661    		 14 C11 H17 N O7 InChI=1S/C11H17NO7/c1-4(1
    0(15)16)18-9-7(12-5(2)13)
    11-17-3-6(19-11)8(9)14/h4
    ,6-9,11,14H,3H2,1-2H3,(H,
    12,13)(H,15,16)/t4-,6-,7-
    ,8-,9-,11-/m1/s1;
    ZFEGYUMHFZOYIY-YVNCZSHWSA-N    		 C[CH](O[CH]1[CH](O)[CH]2CO[CH](O2)[CH]1N
    C(C)=O)C(O)=O; C[C@@H](O[C@H]1[C@H](O)[C
    @H]2CO[C@H](O2)[C@@H]1NC(C)=O)C(O)=O; CC
    (C(=O)O)OC1C(C2OCC(C1O)O2)NC(=O)C; C[C@H
    ](C(=O)O)O[C@@H]1[C@H]([C@@H]2OC[C@H]([C
    @H]1O)O2)NC(=O)C; O=C(O)C(OC2C(O)C1OC(OC
    1)C2NC(=O)C)C    		 2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-3-YLOXY)-PROPIONIC ACID;
    1,6-anhydro-N-acetylmuramic acid
    13630 AH1
    CHEMBL171148
    DB01732
    ZINC000003833861    		 2 C33 H34 N2 O5 InChI=1S/C33H34N2O5/c36-3
    1-29(23-39-27-17-9-3-10-1
    8-27)34(21-25-13-5-1-6-14
    -25)33(38)35(22-26-15-7-2
    -8-16-26)30(32(31)37)24-4
    0-28-19-11-4-12-20-28/h1-
    20,29-32,36-37H,21-24H2/t
    29-,30-,31+,32+/m1/s1;
    SQBOSZXDOHQFAA-ZRTHHSRSSA-N    		 c1ccc(cc1)CN2C(C(C(C(N(C2=O)Cc3ccccc3)CO
    c4ccccc4)O)O)COc5ccccc5; c1ccc(cc1)CN2[C
    @@H]([C@@H]([C@H]([C@H](N(C2=O)Cc3ccccc3
    )COc4ccccc4)O)O)COc5ccccc5; O[CH]1[CH](O
    )[CH](COc2ccccc2)N(Cc3ccccc3)C(=O)N(Cc4c
    cccc4)[CH]1COc5ccccc5; O[C@@H]1[C@@H](O)
    [C@@H](COc2ccccc2)N(Cc3ccccc3)C(=O)N(Cc4
    ccccc4)[C@@H]1COc5ccccc5; O=C1N(C(C(O)C(
    O)C(N1Cc2ccccc2)COc3ccccc3)COc4ccccc4)Cc
    5ccccc5    		 AHA001;
    (4R,5S, 6S, 7R)-1,3-DIBENZYL-4,7-BIS(PHENOXYMETHYL)-5,6-DIHYDROXY-1,3 DIAZEPAN-2-ONE
    13631 AH2
    CHEMBL3800290
    ZINC000005851505    		 3 C6 H12 O5 InChI=1S/C6H12O5/c7-1-4-6
    (10)5(9)3(8)2-11-4/h3-10H
    ,1-2H2/t3-,4-,5-,6-/m1/s1;
    MPCAJMNYNOGXPB-KVTDHHQDSA-N    		 OC[CH]1OC[CH](O)[CH](O)[CH]1O; C1[C@H]([
    C@H]([C@@H]([C@H](O1)CO)O)O)O; C1C(C(C(C
    (O1)CO)O)O)O; OC[C@H]1OC[C@@H](O)[C@@H](
    O)[C@@H]1O    		 1-deoxy-alpha-D-mannopyranose;
    1,5-Anhydromannitol;
    1-deoxy-alpha-D-mannose;
    1-deoxy-D-mannose;
    1-deoxy-mannose
    13632 AH3
    CHEMBL4440925    		 2 C13 H17 N O3 InChI=1S/C13H17NO3/c1-3-1
    7-13-7-11-8-14(9-15)5-4-1
    0(11)6-12(13)16-2/h6-7,9H
    ,3-5,8H2,1-2H3;
    AHNXCKQTSDSRHD-UHFFFAOYSA-N    		 CCOc1cc2CN(CCc2cc1OC)C=O; c2c1c(CCN(C1)C
    =O)cc(c2OCC)OC; CCOc1cc2c(cc1OC)CCN(C2)C
    =O    		 7-ethoxy-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
    13633 AH4
    CHEMBL2364628
    DB12376
    ZINC000089630354    		 2 C24 H27 N5 O3 InChI=1S/C24H27N5O3/c30-2
    2(28-32)15-9-1-2-10-16-25
    -23(31)19-17-26-24(27-18-
    19)29(20-11-5-3-6-12-20)2
    1-13-7-4-8-14-21/h3-8,11-
    14,17-18,32H,1-2,9-10,15-
    16H2,(H,25,31)(H,28,30);
    QGZYDVAGYRLSKP-UHFFFAOYSA-N    		 ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c2ccccc2)
    c3ccccc3; N(O)C(CCCCCCNC(c3cnc(N(c1ccccc
    1)c2ccccc2)nc3)=O)=O; c1ccc(cc1)N(c2cccc
    c2)c3ncc(cn3)C(=O)NCCCCCCC(=O)NO    		 2-(diphenylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
    13634 AH6
    CHEMBL4525913    		 2 C13 H17 N O3 InChI=1S/C13H17NO3/c1-3-1
    7-13-6-10-4-5-14(9-15)8-1
    1(10)7-12(13)16-2/h6-7,9H
    ,3-5,8H2,1-2H3;
    ARDPDBIUWVOVEW-UHFFFAOYSA-N    		 CCOc1cc2c(cc1OC)CN(CC2)C=O; CCOc1cc2CCN(
    Cc2cc1OC)C=O; c2c1CN(CCc1cc(c2OC)OCC)C=O    		 6-ethoxy-7-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
    13635 AH7
    CHEMBL3935992    		 4 C17 H18 F2 N4 O2 InChI=1S/C17H18F2N4O2/c18
    -17(19)8-6-16(7-9-17,13-4
    -2-1-3-5-13)22-15-20-10-1
    2(11-21-15)14(24)23-25/h1
    -5,10-11,25H,6-9H2,(H,23,
    24)(H,20,21,22);
    MRWCVKLVSWYIFO-UHFFFAOYSA-N    		 c1ccc(cc1)C2(CCC(CC2)(F)F)Nc3ncc(cn3)C(=
    O)NO; C2(Nc1ncc(cn1)C(NO)=O)(CCC(CC2)(F)
    F)c3ccccc3; ONC(=O)c1cnc(NC2(CCC(F)(F)CC
    2)c3ccccc3)nc1    		 2-[(4,4-difluoro-1-phenylcyclohexyl)amino]-N-hydroxypyrimidine-5-carboxamide
    13636 AH8
    CHEMBL1230883    		 4 C5 H9 N3 O4 InChI=1S/C5H9N3O4/c6-8-7-
    5-4(11)3(10)2(1-9)12-5/h2
    -5,9-11H,1H2/t2-,3-,4+,5+
    /m0/s1;
    DHFFHQUOZLQWBU-QMKXCQHVSA-N    		 C(C1C(C(C(O1)N=[N+]=[N-])O)O)O; [N-]=[N+
    ]=N/C1OC(C(O)C1O)CO; C([C@H]1[C@@H]([C@H
    ]([C@@H](O1)N=[N+]=[N-])O)O)O; OC[CH]1O[
    CH](N=[N+]=[N-])[CH](O)[CH]1O; OC[C@@H]1
    O[C@@H](N=[N+]=[N-])[C@H](O)[C@H]1O    		 (2R,3R,4R,5S)-2-azido-5-(hydroxymethyl)oxolane-3,4-diol;
    (2R,3R,4R,5S)-2-azido-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
    13637 AH9
    CHEMBL4455732
    ZINC000038293661    		 4 C12 H15 N O3 InChI=1S/C12H15NO3/c1-15-
    11-5-9-3-4-13(8-14)7-10(9
    )6-12(11)16-2/h5-6,8H,3-4
    ,7H2,1-2H3;
    ARFLPTKBAXCEKC-UHFFFAOYSA-N    		 COc1cc2c(cc1OC)CN(CC2)C=O; COc1cc2CCN(Cc
    2cc1OC)C=O; c2c1CN(CCc1cc(c2OC)OC)C=O    		 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
    13638 AHA 0 C6 H13 N O2 InChI=1/C6H13NO2/c7-5-3-1
    -2-4-6(8)9/h1-5,7H2,(H,8,
    9)/f/h8H;
    SLXKOJJOQWFEFD-FZOZFQFYCD    		 O=C(O)CCCCCN; C(CCC(=O)O)CCN; NCCCCCC(O)
    =O    		 6-AMINO HEXANOIC ACID
    13639 AHB
    DB04527    		 1 C4 H8 N2 O4 InChI=1S/C4H8N2O4/c5-1(4(
    9)10)2(7)3(6)8/h1-2,7H,5H
    2,(H2,6,8)(H,9,10)/t1-,2-
    /m0/s1;
    VQTLPSCRBFYDNX-LWMBPPNESA-N    		 [C@H]([C@@H](C(=O)N)O)(C(=O)O)N; C(C(C(=
    O)N)O)(C(=O)O)N; N[C@@H]([C@H](O)C(N)=O)
    C(O)=O; N[CH]([CH](O)C(N)=O)C(O)=O; O=C(
    O)C(N)C(O)C(=O)N    		 BETA-HYDROXYASPARAGINE
    13640 AHC
    DB03210
    ZINC000000283596    		 2 C9 H11 N O2 InChI=1S/C9H11NO2/c10-8-4
    -1-7(2-5-8)3-6-9(11)12/h1
    -2,4-5H,3,6,10H2,(H,11,12
    );
    WXOHKMNWMKZMND-UHFFFAOYSA-N    		 O=C(O)CCc1ccc(N)cc1; Nc1ccc(CCC(O)=O)cc1
    ; c1cc(ccc1CCC(=O)O)N    		 4-AMINOHYDROCINNAMIC ACID
    13641 AHD 26 C4 H9 N O7 P2 InChI=1S/C4H13NO7P2/c5-3-
    1-2-4(6,13(7,8)9)14(10,11
    )12/h6H,1-3,5H2,(H2,7,8,9
    )(H2,10,11,12)/p-4;
    OGSPWJRAVKPPFI-UHFFFAOYSA-J    		 C(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])
    CN; NCCCC(O)([P]([O-])([O-])=O)[P]([O-])
    ([O-])=O; [O-]P([O-])(=O)C(O)(CCCN)P(=O)
    ([O-])[O-]    		 4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE;
    ALENDRONATE;
    FOSAMAX (TM)
    13642 AHE
    DB04153
    ZINC000003870218    		 2 C11 H19 N3 O7 S InChI=1S/C11H19N3O7S/c12-
    6(11(20)21)1-2-8(16)14-7(
    4-22-5-15)10(19)13-3-9(17
    )18/h6-7,15H,1-5,12H2,(H,
    13,19)(H,14,16)(H,17,18)(
    H,20,21)/t6-,7-/m0/s1;
    PIUSLWSYOYFRFR-BQBZGAKWSA-N    		 C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)[C@@H
    ](C(=O)O)N; N[CH](CCC(=O)N[CH](CSCO)C(=O
    )NCC(O)=O)C(O)=O; O=C(NC(C(=O)NCC(=O)O)C
    SCO)CCC(C(=O)O)N; C(CC(=O)NC(CSCO)C(=O)N
    CC(=O)O)C(C(=O)O)N; N[C@@H](CCC(=O)N[C@@
    H](CSCO)C(=O)NCC(O)=O)C(O)=O    		 2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2-HYDROXYMETHYLSULFANYL-ETHYLCARBAMOYL]-BUTYRIC ACID;
    S-HYDROXYMETHYL GLUTATHIONE
    13643 AHF
    DB04042
    ZINC000058626840    		 2 C35 H40 N2 O9 S InChI=1S/C35H40N2O9S/c1-4
    4-35(41)28-18-16-26(17-19
    -28)21-37-32(24-46-30-10-
    6-3-7-11-30)34(40)33(39)3
    1(23-45-29-8-4-2-5-9-29)3
    6(47(37,42)43)20-25-12-14
    -27(22-38)15-13-25/h2-19,
    31-35,38-41H,20-24H2,1H3/
    t31-,32-,33+,34+,35+/m1/s
    1;
    XLJNZONSWKENRP-VABIIVNOSA-N    		 CO[CH](O)c1ccc(CN2[CH](COc3ccccc3)[CH](O
    )[CH](O)[CH](COc4ccccc4)N(Cc5ccc(CO)cc5)
    [S]2(=O)=O)cc1; COC(c1ccc(cc1)CN2[C@@H](
    [C@@H]([C@H]([C@H]([N@](S2(=O)=O)Cc3ccc(
    cc3)CO)COc4ccccc4)O)O)COc5ccccc5)O; O=S2
    (=O)N(C(C(O)C(O)C(N2Cc1ccc(cc1)C(O)OC)CO
    c3ccccc3)COc4ccccc4)Cc5ccc(cc5)CO; COC(c
    1ccc(cc1)CN2C(C(C(C(N(S2(=O)=O)Cc3ccc(cc
    3)CO)COc4ccccc4)O)O)COc5ccccc5)O; CO[C@H
    ](O)c1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C
    @@H](O)[C@@H](COc4ccccc4)N(Cc5ccc(CO)cc5
    )[S]2(=O)=O)cc1    		 2-[4-(HYDROXY-METHOXY-METHYL)-BENZYL]-7-(4-HYDROXYMETHYL-BENZYL)-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1LAMBDA6-[1,2,7]THIADIAZEPANE-4,5-DIOL
    13644 AHG
    DB02778
    ZINC000003870733    		 20 C6 H14 O11 P2 InChI=1S/C6H14O11P2/c7-5-
    3(1-15-18(9,10)11)17-4(6(
    5)8)2-16-19(12,13)14/h3-8
    H,1-2H2,(H2,9,10,11)(H2,1
    2,13,14)/t3-,4+,5-,6-/m1/
    s1;
    WSMBXSQDFPTODV-JGWLITMVSA-N    		 C(C1C(C(C(O1)COP(=O)(O)O)O)O)OP(=O)(O)O;
    O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C
    @H]1CO[P](O)(O)=O; C([C@H]1[C@H]([C@@H](
    [C@H](O1)COP(=O)(O)O)O)O)OP(=O)(O)O; O[C
    H]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1CO[P]
    (O)(O)=O; O=P(OCC1OC(C(O)C1O)COP(=O)(O)O
    )(O)O    		 2,5-anhydro-1,6-di-O-phosphono-D-glucitol;
    2,5-ANHYDROGLUCITOL-1,6-BIPHOSPHATE
    13645 AHH
    ZINC000006397980    		 0 C7 H15 N O3 InChI=1S/C7H15NO3/c1-2-3-
    4-5(8)6(9)7(10)11/h5-6,9H
    ,2-4,8H2,1H3,(H,10,11)/t5
    -,6+/m1/s1;
    OLXJKXTUQZYCKF-RITPCOANSA-N    		 CCCC[CH](N)[CH](O)C(O)=O; O=C(O)C(O)C(N)
    CCCC; CCCC[C@@H](N)[C@H](O)C(O)=O; CCCC[
    C@H]([C@@H](C(=O)O)O)N; CCCCC(C(C(=O)O)O
    )N    		 AMINO-HYDROXYHEPTANOIC ACID
    13646 AHI
    DB04197    		 3 C4 H13 N4 O InChI=1S/C4H12N4O/c5-2-1-
    3-7-4(6)8-9/h9H,1-3,5H2,(
    H3,6,7,8)/p+1;
    HYBLXYGPQAIGPY-UHFFFAOYSA-O    		 C(C[NH3+])CNC(=NO)N; NC(NCCC[NH3+])=NO;
    N(/O)=C(/N)NCCC[NH3+]; N\C(NCCC[NH3+])=N
    /O; C(C[NH3+])CN/C(=N/O)/N    		 3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}PROPAN-1-AMINIUM;
    DESCARBOXY-NOR-N(OMEGA)-HYDROXY-L-ARGININE
    13647 AHK 3 C24 H25 Cl N3 InChI=1S/C24H24ClN3/c1-2-
    18-7-3-4-8-19(18)20-12-11
    -17(15-21(20)25)16-26-14-
    13-24-27-22-9-5-6-10-23(2
    2)28-24/h3-12,15,26H,2,13
    -14,16H2,1H3,(H,27,28)/p+
    1;
    KRBLCAFSNUMAQS-UHFFFAOYSA-O    		 CCc1ccccc1c2ccc(C[NH2+]CCc3[nH]c4ccccc4n
    3)cc2Cl; CCc1ccccc1c2ccc(cc2Cl)C[NH2+]CC
    c3[nH]c4ccccc4n3    		 2-(1~{H}-benzimidazol-2-yl)ethyl-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]azanium
    13648 AHL
    CHEMBL376027    		 4 C6 H15 N5 O2 InChI=1S/C6H15N5O2/c7-4(5
    (12)11-13)2-1-3-10-6(8)9/
    h4,13H,1-3,7H2,(H,11,12)(
    H4,8,9,10)/t4-/m0/s1;
    IXHTVNGQTIZAFS-BYPYZUCNSA-N    		 [H]/N=C(\N)/NCCC[C@@H](C(=O)NO)N; O=C(NO
    )C(N)CCCNC(=[N@H])N; [H]N=C(N)NCCCC(C(=O
    )NO)N; N[C@@H](CCCNC(N)=N)C(=O)NO; N[CH]
    (CCCNC(N)=N)C(=O)NO    		 N-HYDROXY-L-ARGININAMIDE;
    L-ARGININE HYDROXAMATE
    13649 AHM
    CHEMBL1230892
    ZINC000012502591    		 4 C6 H14 O11 P2 InChI=1S/C6H14O11P2/c7-5-
    3(1-15-18(9,10)11)17-4(6(
    5)8)2-16-19(12,13)14/h3-8
    H,1-2H2,(H2,9,10,11)(H2,1
    2,13,14)/t3-,4-,5-,6-/m1/
    s1;
    WSMBXSQDFPTODV-KVTDHHQDSA-N    		 O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@
    @H]1CO[P](O)(O)=O; C(C1C(C(C(O1)COP(=O)(
    O)O)O)O)OP(=O)(O)O; O[CH]1[CH](O)[CH](CO
    [P](O)(O)=O)O[CH]1CO[P](O)(O)=O; C([C@@H
    ]1[C@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O)
    OP(=O)(O)O; O=P(OCC1OC(C(O)C1O)COP(=O)(O
    )O)(O)O    		 2,5-anhydro-1,6-di-O-phosphono-D-mannitol;
    2,5-ANHYDROMANNITOL-1,6-DIPHOSPHATE
    13650 AHN
    CHEMBL1230893
    DB04622
    ZINC000000404262    		 6 C7 H11 N3 O InChI=1S/C7H11N3O/c1-6(11
    )9-3-2-7-4-8-5-10-7/h4-5H
    ,2-3H2,1H3,(H,8,10)(H,9,1
    1);
    XJWPISBUKWZALE-UHFFFAOYSA-N    		 CC(=O)NCCc1c[nH]cn1; O=C(NCCc1ncnc1)C N-[2-(1H-IMIDAZOL-4-YL)ETHYL]ACETAMIDE;
    N-ACETYLHISTAMINE
    13651 AHO
    CHEMBL177196
    ZINC000005419884    		 0 C7 H14 N2 O4 InChI=1S/C7H14N2O4/c1-5(1
    0)9(13)4-2-3-6(8)7(11)12/
    h6,13H,2-4,8H2,1H3,(H,11,
    12)/t6-/m0/s1;
    LUZHSHCYVQASCO-LURJTMIESA-N    		 CC(=O)N(CCC[C@@H](C(=O)O)N)O; CC(=O)N(CC
    CC(C(=O)O)N)O; O=C(N(O)CCCC(N)C(=O)O)C;
    CC(=O)N(O)CCC[C@H](N)C(O)=O; CC(=O)N(O)C
    CC[CH](N)C(O)=O    		 N-ACETYL-N-HYDROXY-L-ORNITHINE;
    5-(ACETYL-HYDROXY-AMINO)-2-AMINO-PENTANOIC ACID
    13652 AHP
    CHEMBL73530
    ZINC000001570970    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-2-3-
    4-5-6(8)7(9)10/h6H,2-5,8H
    2,1H3,(H,9,10)/t6-/m0/s1;
    RDFMDVXONNIGBC-LURJTMIESA-N    		 CCCCC[C@H](N)C(O)=O; O=C(O)C(N)CCCCC; CC
    CCC[CH](N)C(O)=O; CCCCC[C@@H](C(=O)O)N;
    CCCCCC(C(=O)O)N    		 2-AMINO-HEPTANOIC ACID
    13653 AHQ
    ZINC000058626940    		 1 C14 H14 N2 O8 InChI=1S/C14H14N2O8/c17-1
    0-4-2-6(14(23)24)15-8(4)7
    -3(12(19)20)1-5(13(21)22)
    16-9(7)11(10)18/h3,5-6,15
    -18H,1-2H2,(H,19,20)(H,21
    ,22)(H,23,24)/t3-,5-,6+/m
    1/s1;
    AEQJGIAJKMGQCZ-PUFIMZNGSA-N    		 C1c2c(c3c(c(c2O)O)NC(CC3C(=O)O)C(=O)O)NC
    1C(=O)O; OC(=O)[C@H]1C[C@@H](C(O)=O)c2c(
    N1)c(O)c(O)c3C[C@H](Nc23)C(O)=O; OC(=O)[
    CH]1C[CH](C(O)=O)c2c(N1)c(O)c(O)c3C[CH](
    Nc23)C(O)=O; O=C(O)C3Nc1c(c(O)c(O)c2c1C(
    C(=O)O)CC(C(=O)O)N2)C3; C1c2c(c3c(c(c2O)
    O)N[C@H](C[C@H]3C(=O)O)C(=O)O)N[C@@H]1C(
    =O)O    		 (2S,7R,9R)-4,5-dihydroxy-2,3,6,7,8,9-hexahydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
    13654 AHR
    DB03142
    ZINC000002569310    		 209 C5 H10 O5 InChI=1S/C5H10O5/c6-1-2-3
    (7)4(8)5(9)10-2/h2-9H,1H2
    /t2-,3-,4+,5+/m0/s1;
    HMFHBZSHGGEWLO-QMKXCQHVSA-N    		 C([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O;
    C(C1C(C(C(O1)O)O)O)O; OC[CH]1O[CH](O)[CH
    ](O)[CH]1O; OC[C@@H]1O[C@@H](O)[C@H](O)[
    C@H]1O; OC1C(OC(O)C1O)CO    		 alpha-L-arabinofuranose;
    alpha-L-arabinose;
    L-arabinose;
    arabinose
    13655 AHS
    ZINC000034930457    		 0 C15 H30 N2 O3 InChI=1S/C15H30N2O3/c1-11
    (2)9-17(15(19)20)10-14(18
    )13(16)8-12-6-4-3-5-7-12/
    h11-14,18H,3-10,16H2,1-2H
    3,(H,19,20)/t13-,14-/m0/s
    1;
    AXBVZKHUXGSFMA-KBPBESRZSA-N    		 CC(C)CN(CC(C(CC1CCCCC1)N)O)C(=O)O; CC(C)
    CN(C[CH](O)[CH](N)CC1CCCCC1)C(O)=O; CC(C
    )CN(C[C@@H]([C@H](CC1CCCCC1)N)O)C(=O)O;
    O=C(O)N(CC(C)C)CC(O)C(N)CC1CCCCC1; CC(C)
    CN(C[C@H](O)[C@@H](N)CC1CCCCC1)C(O)=O    		 (3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-ISOBUTYL-CARBAMIC ACID
    13656 AHT
    DB07353
    ZINC000034930550    		 0 C11 H18 N2 O2 InChI=1S/C11H18N2O2/c12-9
    (3-6-11(13)15)7-8-1-4-10(
    14)5-2-8/h1-2,4-5,9,11,14
    -15H,3,6-7,12-13H2/t9-,11
    +/m1/s1;
    VTBBVHAOBBELOH-KOLCDFICSA-N    		 N[CH](O)CC[CH](N)Cc1ccc(O)cc1; N[C@@H](O
    )CC[C@@H](N)Cc1ccc(O)cc1; Oc1ccc(cc1)CC(
    N)CCC(O)N; c1cc(ccc1CC(CCC(N)O)N)O; c1cc
    (ccc1C[C@@H](CCC(N)O)N)O    		 4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL
    13657 AHU
    ZINC000003805724    		 2 C10 H13 I N2 O5 InChI=1S/C10H13IN2O5/c11-
    6-2-13(10(17)12-9(6)16)5-
    1-7(15)8(3-14)18-4-5/h2,5
    ,7-8,14-15H,1,3-4H2,(H,12
    ,16,17)/t5-,7-,8+/m0/s1;
    PJDQVZSBWDEYOF-APQOSEDMSA-N    		 C1C(COC(C1O)CO)N2C=C(C(=O)NC2=O)I; OC[CH
    ]1OC[CH](C[CH]1O)N2C=C(I)C(=O)NC2=O; OC[
    C@H]1OC[C@H](C[C@@H]1O)N2C=C(I)C(=O)NC2=
    O; C1[C@@H](CO[C@@H]([C@H]1O)CO)N2C=C(C(
    =O)NC2=O)I; IC1=CN(C(=O)NC1=O)C2CC(O)C(O
    C2)CO    		 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(5-IODOURACIL-1-YL)-D-ABABINO-HEXITOL
    13658 AHW
    ZINC000034061011    		 1 C13 H14 O InChI=1S/C13H14O/c1-3-10-
    4-5-11-6-7-13(14-2)9-12(1
    1)8-10/h4-9H,3H2,1-2H3;
    IZQPFGFFOUIMRX-UHFFFAOYSA-N    		 CCc1ccc2ccc(cc2c1)OC; CCc1ccc2ccc(OC)cc2
    c1    		 2-ethyl-7-methoxy-naphthalene
    13659 AHX
    ZINC000016051499    		 1 C13 H20 N7 O9 P InChI=1S/C13H20N7O9P/c14-
    5(1-21)12(24)19-29-30(25,
    26)27-2-6-8(22)9(23)13(28
    -6)20-4-18-7-10(15)16-3-1
    7-11(7)20/h3-6,8-9,13,21-
    23H,1-2,14H2,(H,19,24)(H,
    25,26)(H2,15,16,17)/t5-,6
    +,8+,9+,13+/m0/s1;
    WBBUFKBXWUDMQG-YTMOPEAISA-N    		 O=P(O)(ONC(=O)C(N)CO)OCC3OC(n2cnc1c(ncnc
    12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)[C@H]3[C
    @@H]([C@@H]([C@H](O3)CO[P@](=O)(O)ONC(=O
    )[C@H](CO)N)O)O)N; N[C@@H](CO)C(=O)NO[P@
    ](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)
    n2cnc3c(N)ncnc23; c1nc(c2c(n1)n(cn2)C3C(
    C(C(O3)COP(=O)(O)ONC(=O)C(CO)N)O)O)N; N[
    CH](CO)C(=O)NO[P](O)(=O)OC[CH]1O[CH]([CH
    ](O)[CH]1O)n2cnc3c(N)ncnc23    		 SERYL-HYDROXAMATE-ADENOSINE MONOPHOSPHATE
    13660 AHY 1 C10 H21 N O3 InChI=1S/C10H21NO3/c1-2-3
    -4-5-6-7-8(11)9(12)10(13)
    14/h8-9,12H,2-7,11H2,1H3,
    (H,13,14)/t8-,9+/m1/s1;
    CZHBZYFMCYCASB-BDAKNGLRSA-N    		 CCCCCCCC(C(C(=O)O)O)N; CCCCCCC[C@H]([C@@
    H](C(=O)O)O)N; CCCCCCC[C@@H](N)[C@H](O)C
    (O)=O; O=C(O)C(O)C(N)CCCCCCC; CCCCCCC[CH
    ](N)[CH](O)C(O)=O    		 (2S,3R)-3-AMINO-2-HYDROXYDECANOIC ACID
    13661 AHZ
    DB04362    		 20 C17 H19 N6 O12 P2 S InChI=1S/C17H22N6O12P2S/c
    1-7-9(38-15(22-7)17(26)27
    )2-3-32-36(28,29)35-37(30
    ,31)33-4-8-11(24)12(25)16
    (34-8)23-6-21-10-13(18)19
    -5-20-14(10)23/h5-6,8,11-
    12,16,24-25H,2-4H2,1H3,(H
    ,26,27)(H,28,29)(H,30,31)
    (H2,18,19,20)/p-3/t8-,11-
    ,12-,16-/m1/s1;
    VGXBGQACJQRWLV-LKGUXBDMSA-K    		 Cc1c(sc(n1)C(=O)[O-])CCOP(=O)([O-])OP(=O
    )([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3
    cnc4c3ncnc4N)O)O; Cc1c(sc(n1)C(=O)[O-])C
    COP(=O)([O-])OP(=O)([O-])OCC2C(C(C(O2)n3
    cnc4c3ncnc4N)O)O; O=C([O-])c1nc(c(s1)CCO
    P([O-])(=O)OP([O-])(=O)OCC4OC(n2c3ncnc(N
    )c3nc2)C(O)C4O)C; Cc1nc(sc1CCO[P]([O-])(
    =O)O[P]([O-])(=O)OC[C@H]2O[C@H]([C@H](O)
    [C@@H]2O)n3cnc4c(N)ncnc34)C([O-])=O; Cc1
    nc(sc1CCO[P]([O-])(=O)O[P]([O-])(=O)OC[C
    H]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)
    C([O-])=O    		 ADENOSINE DIPHOSPHATE 5-(BETA-ETHYL)-4-METHYL-THIAZOLE-2-CARBOXYLIC ACID
    13662 AI
    CHEMBL407875
    ZINC000095613632    		 2 C44 H64 N8 O6 InChI=1S/C44H64N8O6/c1-29
    (2)37(49-43(57)51(5)27-33
    -21-13-15-23-45-33)41(55)
    47-35(25-31-17-9-7-10-18-
    31)39(53)40(54)36(26-32-1
    9-11-8-12-20-32)48-42(56)
    38(30(3)4)50-44(58)52(6)2
    8-34-22-14-16-24-46-34/h7
    ,9-10,13-18,21-24,29-30,3
    2,35-40,53-54H,8,11-12,19
    -20,25-28H2,1-6H3,(H,47,5
    5)(H,48,56)(H,49,57)(H,50
    ,58)/t35-,36-,37-,38-,39-
    ,40-/m0/s1;
    JQIFSYRTTKZQMY-UNHORJANSA-N    		 CC(C)[CH](NC(=O)N(C)Cc1ccccn1)C(=O)N[CH]
    (CC2CCCCC2)[CH](O)[CH](O)[CH](Cc3ccccc3)
    NC(=O)[CH](NC(=O)N(C)Cc4ccccn4)C(C)C; O=
    C(N(Cc1ncccc1)C)NC(C(=O)NC(Cc2ccccc2)C(O
    )C(O)C(NC(=O)C(NC(=O)N(C)Cc3ncccc3)C(C)C
    )CC4CCCCC4)C(C)C; CC(C)[C@H](NC(=O)N(C)C
    c1ccccn1)C(=O)N[C@@H](CC2CCCCC2)[C@H](O)
    [C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC
    (=O)N(C)Cc4ccccn4)C(C)C; CC(C)C(C(=O)NC(
    Cc1ccccc1)C(C(C(CC2CCCCC2)NC(=O)C(C(C)C)
    NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccc
    cn4; CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)
    [C@@H]([C@H]([C@H](CC2CCCCC2)NC(=O)[C@H]
    (C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C
    )Cc4ccccn4    		 (2S,2'S)-N,N'-[(2S,3S,4S,5S)-1-CYCLOHEXYL-3,4-DIHYDROXY-6-PHENYLHEXANE-2,5-DIYL]BIS[3-METHYL-2-({[METHYL(PYRIDIN-2-YLMETHYL)AMINO]CARBONYL}AMINO)BUTANAMIDE]
    13663 AI0 4 C17 H14 N2 O2 InChI=1S/C17H14N2O2/c20-1
    6-8-4-7-14-9-10-15(18-17(
    14)16)12-19(21)11-13-5-2-
    1-3-6-13/h1-10,12,20H,11H
    2/b19-12-;
    SHXQVJVENHOUOF-UNOMPAQXSA-N    		 Oc1cccc2ccc(/C=[N+]([O-])/Cc3ccccc3)nc12
    ; c1ccc(cc1)C[N+](=Cc2ccc3cccc(c3n2)O)[O
    -]; Oc1cccc2ccc(C=[N+]([O-])Cc3ccccc3)nc
    12; c1ccc(cc1)C/[N+](=C/c2ccc3cccc(c3n2)
    O)/[O-]    		 1-(8-oxidanylquinolin-2-yl)-N-(phenylmethyl)methanimine oxide;
    (Z)-N-benzyl-1-(8-hydroxyquinolin-2-yl)methanimine oxide
    13664 AI1
    DB03446
    ZINC000006580001    		 10 C20 H23 N O7 InChI=1S/C20H23NO7/c22-11
    -15-16(23)17(24)18(25)20(
    28-15)27-14-8-4-7-13(9-14
    )19(26)21-10-12-5-2-1-3-6
    -12/h1-9,15-18,20,22-25H,
    10-11H2,(H,21,26)/t15-,16
    +,17+,18-,20+/m1/s1;
    FSMWGHKWKYCPKE-QTVCLEQKSA-N    		 c1ccc(cc1)CNC(=O)c2cccc(c2)OC3C(C(C(C(O3
    )CO)O)O)O; c1ccc(cc1)CNC(=O)c2cccc(c2)O[
    C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O
    )O; O=C(NCc1ccccc1)c3cc(OC2OC(C(O)C(O)C2
    O)CO)ccc3; OC[C@H]1O[C@H](Oc2cccc(c2)C(=
    O)NCc3ccccc3)[C@H](O)[C@@H](O)[C@H]1O; O
    C[CH]1O[CH](Oc2cccc(c2)C(=O)NCc3ccccc3)[
    CH](O)[CH](O)[CH]1O    		 N-BENZYL-3-(ALPHA-D-GALACTOS-1-YL)-BENZAMIDE;
    N-BENZYL-3-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE;
    BMSC001;
    3-BENZYLAMINOCARBONYLPHENYL-ALPHA-D-GALACTOSIDE;
    BAPG
    13665 AI2
    CHEMBL1230903
    ZINC000195359531    		 3 C5 H10 B O7 InChI=1S/C5H10BO7/c1-4-5(
    8,3(7)2-11-4)13-6(9,10)12
    -4/h3,7-10H,2H2,1H3/q-1/t
    3-,4+,5+/m0/s1;
    ACKRRKSNOOISSG-VPENINKCSA-N    		 C[C]12OC[CH](O)[C]1(O)O[B-](O)(O)O2; [B-
    ]1(O[C@@]2([C@](O1)([C@H](CO2)O)O)C)(O)O
    ; C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O
    2; OC1C2(O[B-](OC2(OC1)C)(O)O)O; [B-]1(O
    C2(C(O1)(C(CO2)O)O)C)(O)O    		 3A-METHYL-5,6-DIHYDRO-FURO[2,3-D][1,3,2]DIOXABOROLE-2,2,6,6A-TETRAOL;
    (2S,3R,4S)-2-METHYL-3,4-DIHYDROXY-OXOLAN-2,3-DIOXY-BORATE
    13666 AI3
    DB07354    		 1 C19 H16 N O4 InChI=1S/C19H15NO4/c1-21-
    15-5-11-8-20-19-13-7-18-1
    7(23-9-24-18)4-10(13)3-14
    (19)12(11)6-16(15)22-2/h4
    -8H,3,9H2,1-2H3/p+1;
    LXDREMZQGAILJU-UHFFFAOYSA-O    		 COc1cc2c[nH+]c3c(Cc4cc5OCOc5cc34)c2cc1OC
    ; O1c2c(OC1)cc5c(c2)c3c(c4c(c[nH+]3)cc(O
    C)c(OC)c4)C5; COc1cc2c[nH+]c-3c(c2cc1OC)
    Cc4c3cc5c(c4)OCO5    		 2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C]ISOQUINOLIN-6-IUM;
    AI-III-52
    13667 AI4 28 C33 H34 F N5 O4 InChI=1S/C33H34FN5O4/c1-2
    0-16-24-26(38-20)8-9-28(3
    1(24)34)43-33-25-17-29(41
    -2)30(18-27(25)36-19-37-3
    3)42-15-3-12-39-13-10-22(
    11-14-39)21-4-6-23(7-5-21
    )32(35)40/h4-9,16-19,22,3
    8H,3,10-15H2,1-2H3,(H2,35
    ,40);
    ZUKPQXRSZJTISJ-UHFFFAOYSA-N    		 COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1O
    CCCN5CCC(CC5)c6ccc(cc6)C(N)=O; Cc1cc2c([
    nH]1)ccc(c2F)Oc3c4cc(c(cc4ncn3)OCCCN5CCC
    (CC5)c6ccc(cc6)C(=O)N)OC    		 4-[1-[3-[4-[(4-fluoranyl-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-quinazolin-7-yl]oxypropyl]piperidin-4-yl]benzamide
    13668 AI5 0 C26 H39 N10 O12 P InChI=1S/C26H39N10O12P/c2
    7-12(25(40)41)1-4-34(5-2-
    13-17(37)19(39)23(47-13)3
    6-11-32-16-21(29)30-10-31
    -22(16)36)7-8-45-20-18(38
    )14(9-46-49(43)44)48-24(2
    0)35-6-3-15(28)33-26(35)4
    2/h3,6,10-14,17-20,23-24,
    37-39,43-44H,1-2,4-5,7-9,
    27H2,(H,40,41)(H2,28,33,4
    2)(H2,29,30,31)/t12-,13+,
    14+,17+,18+,19+,20+,23+,2
    4+/m0/s1;
    ULLGXHGXQOQQSZ-ZZLLETKTSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CCN(CCC(C(=
    O)O)N)CCOC4C(C(OC4N5C=CC(=NC5=O)N)COP(O)
    O)O)O)O)N; N[CH](CCN(CCO[CH]1[CH](O)[CH]
    (COP(O)O)O[CH]1N2C=CC(=NC2=O)N)CC[CH]3O[
    CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=
    O; N[C@@H](CCN(CCO[C@@H]1[C@H](O)[C@@H](
    COP(O)O)O[C@H]1N2C=CC(=NC2=O)N)CC[C@H]3O
    [C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)
    C(O)=O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@@H]([C@H](O3)CCN(CC[C@@H](C(=O)O)N)CCO
    [C@@H]4[C@@H]([C@H](O[C@H]4N5C=CC(=NC5=O
    )N)COP(O)O)O)O)O)N    		 (2~{S})-4-[2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl-[2-[(2~{R},3~{R},4~{R},5~{R})-2-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-5-[bis(oxidanyl)phosphanyloxymethyl]-4-oxidanyl-oxolan-3-yl]oxyethyl]amino]-2-azanyl-butanoic acid
    13669 AI6 1 C24 H32 N4 O2 InChI=1S/C24H32N4O2/c1-5-
    12-26-14-16-27(17-15-26)1
    3-7-18-30-22-9-6-8-20-10-
    11-21(25-23(20)22)19-28(2
    9)24(2,3)4/h1,6,8-11,19H,
    7,12-18H2,2-4H3/b28-19-;
    JEJKPOMBHZMGMS-USHMODERSA-N    		 CC(C)(C)[N+]([O-])=Cc1ccc2cccc(OCCCN3CCN
    (CC3)CC#C)c2n1; CC(C)(C)\[N+]([O-])=C\c1
    ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1; CC(C)(
    C)/[N+](=C/c1ccc2cccc(c2n1)OCCCN3CCN(CC3
    )CC#C)/[O-]; CC(C)(C)[N+](=Cc1ccc2cccc(c
    2n1)OCCCN3CCN(CC3)CC#C)[O-]    		 N-tert-butyl-1-[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanimine oxide;
    (Z)-N-tert-butyl-1-(8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinolin-2-yl)methanimine oxide
    13670 AI7
    CHEMBL1161949
    DB07355
    ZINC000014980578    		 3 C14 H20 O3 InChI=1S/C14H20O3/c1-2-3-
    4-5-6-10-17-13-9-7-8-12(1
    1-13)14(15)16/h7-9,11H,2-
    6,10H2,1H3,(H,15,16);
    FOFZVIUYGPBWLV-UHFFFAOYSA-N    		 CCCCCCCOc1cccc(c1)C(=O)O; CCCCCCCOc1cccc
    (c1)C(O)=O; O=C(O)c1cc(OCCCCCCC)ccc1    		 3-(heptyloxy)benzoic acid;
    3-heptyloxybenzoate
    13671 AI8 8 C22 H23 N8 O5 S4 InChI=1S/C22H22N8O5S4/c1-
    3-35-28-16(17-27-21(23)39
    -29-17)18(32)24-12(8-31)1
    9-26-15(20(33)34)14(10-36
    -19)38-22-25-13(9-37-22)1
    1-4-6-30(2)7-5-11/h4-9,12
    ,19,26H,3,10H2,1-2H3,(H3-
    ,23,24,27,29,32,33,34)/t1
    2-,19-/m1/s1;
    QFDBBFVVRSTDES-CWTRNNRKSA-N    		 CCON=C(c1nc(sn1)N)C(=O)N[C@H](C=O)[C@@H]
    2NC(=C(CS2)Sc3nc(cs3)c4cc[n+](cc4)C)C(=O
    )O; CCON=C(C(=O)N[CH](C=O)[CH]1NC(=C(CS1
    )Sc2scc(n2)c3cc[n+](C)cc3)C(O)=O)c4nsc(N
    )n4; [O-]C(=O)C=3NC(SCC=3Sc2nc(c1cc[n+](
    cc1)C)cs2)C(C=O)NC(=O)C(=N\OCC)/c4nc(sn4
    )N; CCO\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=
    C(CS1)Sc2scc(n2)c3cc[n+](C)cc3)C(O)=O)c4
    nsc(N)n4; CCON=C(c1nc(sn1)N)C(=O)NC(C=O)
    C2NC(=C(CS2)Sc3nc(cs3)c4cc[n+](cc4)C)C(=
    O)O    		 Ceftaroline, bound form
    13672 AI9
    ZINC000098208940    		 4 C9 H15 N4 O9 P InChI=1S/C9H15N4O9P/c10-5
    -7(12-9(18)13-8(5)17)11-1
    -3(14)6(16)4(15)2-22-23(1
    9,20)21/h1,3-4,6,14-16H,2
    ,10H2,(H2,19,20,21)(H2,12
    ,13,17,18)/b11-1+/t3-,4+,
    6-/m0/s1;
    XKTZRTIKRCUGRX-ODDLNGBBSA-N    		 NC1=C(NC(=O)NC1=O)N=C[CH](O)[CH](O)[CH](
    O)CO[P](O)(O)=O; C([C@H]([C@H]([C@H](/C=
    N/C1=C(C(=O)NC(=O)N1)N)O)O)O)OP(=O)(O)O;
    C(C(C(C(C=NC1=C(C(=O)NC(=O)N1)N)O)O)O)O
    P(=O)(O)O; O=C1NC(/N=C/C(O)C(O)C(O)COP(=
    O)(O)O)=C(C(=O)N1)N; NC1=C(NC(=O)NC1=O)N
    =C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O    		 [(2R,3S,4S,5E)-5-[[5-azanyl-2,4-bis(oxidanylidene)-1H-pyrimidin-6-yl]imino]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
    13673 AIA
    DB07356
    ZINC000036470911    		 1 C14 H23 N3 O InChI=1S/C14H23N3O/c1-2-1
    1-7-8-12(9-15)17(11)14(18
    )13(16)10-5-3-4-6-10/h1,1
    0-13H,3-9,15-16H2/t11-,12
    -,13-/m0/s1;
    XYVMJMYCUZCIPB-AVGNSLFASA-N    		 C#CC1CCC(N1C(=O)C(C2CCCC2)N)CN; NC[C@@H]
    1CC[C@H](C#C)N1C(=O)[C@@H](N)C2CCCC2; NC
    [CH]1CC[CH](C#C)N1C(=O)[CH](N)C2CCCC2; C
    #C[C@H]1CC[C@H](N1C(=O)[C@H](C2CCCC2)N)C
    N; O=C(N1C(C#C)CCC1CN)C(N)C2CCCC2    		 (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE
    13674 AIB
    CHEMBL1230906
    DB02952
    ZINC000000901801    		 1 C4 H9 N O2 InChI=1S/C4H9NO2/c1-4(2,5
    )3(6)7/h5H2,1-2H3,(H,6,7);
    FUOOLUPWFVMBKG-UHFFFAOYSA-N    		 O=C(O)C(N)(C)C; CC(C)(C(=O)O)N; CC(C)(N)
    C(O)=O    		 ALPHA-AMINOISOBUTYRIC ACID
    13675 AIC
    CHEMBL174
    DB00415
    ZINC000003830218    		 16 C16 H19 N3 O4 S InChI=1S/C16H19N3O4S/c1-1
    6(2)11(15(22)23)19-13(21)
    10(14(19)24-16)18-12(20)9
    (17)8-6-4-3-5-7-8/h3-7,9-
    11,14H,17H2,1-2H3,(H,18,2
    0)(H,22,23)/t9-,10-,11+,1
    4-/m1/s1;
    AVKUERGKIZMTKX-NJBDSQKTSA-N    		 O=C(O)C2N3C(=O)C(NC(=O)C(c1ccccc1)N)C3SC
    2(C)C; CC1(C(N2C(S1)C(C2=O)NC(=O)C(c3ccc
    cc3)N)C(=O)O)C; CC1(C)S[C@@H]2[C@H](NC(=
    O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O;
    CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)
    [C@@H](c3ccccc3)N)C(=O)O)C; CC1(C)S[CH]2
    [CH](NC(=O)[CH](N)c3ccccc3)C(=O)N2[CH]1C
    (O)=O    		 (2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID;
    AMPICILLIN;
    D(-)-ALPHA-AMINOBENZYLPENICILLIN;
    6-[D(-)-ALPHA-AMINOPHENYLLACETAMIDO]PENICILLANIC ACID
    13676 AIE 1 C15 H13 N O2 InChI=1S/C15H13NO2/c1-11(
    17)12-6-5-7-13(10-12)15(1
    8)16-14-8-3-2-4-9-14/h2-1
    0H,1H3,(H,16,18);
    TUZSKGRYUUDVTC-UHFFFAOYSA-N    		 CC(=O)c1cccc(c1)C(=O)Nc2ccccc2 3-ethanoyl-N-phenyl-benzamide;
    AKOS000277907
    13677 AIF
    ZINC000058633075    		 1 C9 H15 N4 O9 P InChI=1S/C9H15N4O9P/c10-5
    -7(12-9(18)13-8(5)17)11-1
    -3(14)6(16)4(15)2-22-23(1
    9,20)21/h1,3-4,6,14-16H,2
    ,10H2,(H2,19,20,21)(H2,12
    ,13,17,18)/b11-1+/t3-,4-,
    6+/m1/s1;
    XKTZRTIKRCUGRX-QNGFKNCYSA-N    		 NC1=C(NC(=O)NC1=O)N=C[CH](O)[CH](O)[CH](
    O)CO[P](O)(O)=O; NC1=C(NC(=O)NC1=O)N=C[C
    @@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O; C(
    C(C(C(C=NC1=C(C(=O)NC(=O)N1)N)O)O)O)OP(=
    O)(O)O; C([C@H]([C@H]([C@@H](\C=N\C1=C(C
    (=O)NC(=O)N1)N)O)O)O)OP(=O)(O)O; O=C1NC(
    /N=C/C(O)C(O)C(O)COP(=O)(O)O)=C(C(=O)N1)
    N    		 [(2R,3S,4R,5E)-5-[(5-amino-2,6-dioxo-3H-pyrimidin-4-yl)imino]-2,3,4-trihydroxy-pentyl] dihydrogen phosphate
    13678 AIG
    DB07357
    ZINC000005973055    		 5 C12 H25 N O5 InChI=1S/C12H25NO5/c1-2-3
    -4-5-6-17-12-11(16)9(13)1
    0(15)8(7-14)18-12/h8-12,1
    4-16H,2-7,13H2,1H3/t8-,9+
    ,10+,11-,12-/m1/s1;
    MSXUDXAZMKOOST-YBXAARCKSA-N    		 O(CCCCCC)C1OC(C(O)C(N)C1O)CO; CCCCCCO[C@
    H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)N)O;
    CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N
    )[C@H]1O; CCCCCCOC1C(C(C(C(O1)CO)O)N)O;
    CCCCCCO[CH]1O[CH](CO)[CH](O)[CH](N)[CH]1
    O    		 hexyl 3-amino-3-deoxy-beta-D-galactopyranoside;
    4-AMINO-2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL;
    hexyl 3-amino-3-deoxy-beta-D-galactoside;
    hexyl 3-amino-3-deoxy-D-galactoside;
    hexyl 3-amino-3-deoxy-galactoside
    13679 AIH
    CHEMBL182980
    ZINC000012501375    		 1 C28 H31 N O4 S InChI=1S/C28H31NO4S/c1-18
    -16-29(17-19(18)2)13-14-3
    2-24-10-5-20(6-11-24)27-2
    8(21-3-7-22(30)8-4-21)34-
    26-15-23(31)9-12-25(26)33
    -27/h3-12,15,18-19,27-28,
    30-31H,13-14,16-17H2,1-2H
    3/t18-,19-,27-,28+/m0/s1;
    COJFASLRENZFLP-UXHLOXSISA-N    		 C[C@H]1CN(C[C@@H]1C)CCOc2ccc(cc2)[C@H]3[
    C@H](Sc4cc(ccc4O3)O)c5ccc(cc5)O; O2c5c(S
    C(c1ccc(O)cc1)C2c4ccc(OCCN3CC(C)C(C)C3)c
    c4)cc(O)cc5; CC1CN(CC1C)CCOc2ccc(cc2)C3C
    (Sc4cc(ccc4O3)O)c5ccc(cc5)O; C[CH]1CN(CC
    Oc2ccc(cc2)[CH]3Oc4ccc(O)cc4S[CH]3c5ccc(
    O)cc5)C[CH]1C; C[C@H]1CN(CCOc2ccc(cc2)[C
    @@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)C[C
    @@H]1C    		 (2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-YL]ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6- OL;
    COMPOUND 15
    13680 AIJ
    CHEMBL180300
    DB02715
    ZINC000012502347    		 1 C27 H29 N O4 S InChI=1S/C27H29NO4S/c1-18
    (28-14-2-3-15-28)17-31-23
    -11-6-19(7-12-23)26-27(20
    -4-8-21(29)9-5-20)33-25-1
    6-22(30)10-13-24(25)32-26
    /h4-13,16,18,26-27,29-30H
    ,2-3,14-15,17H2,1H3/t18-,
    26-,27+/m0/s1;
    UZOOIPXOYYJULJ-RHLLTPQKSA-N    		 C[C@@H](COc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3S
    [C@@H]2c4ccc(O)cc4)N5CCCC5; C[CH](COc1cc
    c(cc1)[CH]2Oc3ccc(O)cc3S[CH]2c4ccc(O)cc4
    )N5CCCC5; CC(COc1ccc(cc1)C2C(Sc3cc(ccc3O
    2)O)c4ccc(cc4)O)N5CCCC5; C[C@@H](COc1ccc
    (cc1)[C@H]2[C@H](Sc3cc(ccc3O2)O)c4ccc(cc
    4)O)N5CCCC5; O2c5c(SC(c1ccc(O)cc1)C2c4cc
    c(OCC(N3CCCC3)C)cc4)cc(O)cc5    		 (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2S)-2-PYRROLIDIN-1-YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL;
    COMPOUND 18
    13681 AIK
    CHEMBL303041
    DB02295
    ZINC000014880289    		 0 C25 H34 N8 O4 S InChI=1S/C25H34N8O4S/c1-1
    5(2)21-20(24(37)26-8-7-9-
    31(3)4)29-25(38-21)30-23(
    36)19-11-17(13-33(19)6)28
    -22(35)18-10-16(27-14-34)
    12-32(18)5/h10-15H,7-9H2,
    1-6H3,(H,26,37)(H,27,34)(
    H,28,35)(H,29,30,36);
    VDYCDKRATGWFDA-UHFFFAOYSA-N    		 CC(C)c1c(nc(s1)NC(=O)c2cc(cn2C)NC(=O)c3c
    c(cn3C)NC=O)C(=O)NCCCN(C)C; CC(C)c1sc(NC
    (=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)nc1C(
    =O)NCCCN(C)C; O=C(Nc1nc(C(=O)NCCCN(C)C)c
    (s1)C(C)C)c3cc(NC(=O)c2cc(NC=O)cn2C)cn3C    		 N-[3-(DIMETHYLAMINO)PROPYL]-2-({[4-({[4-(FORMYLAMINO)-1-METHYL-1H-PYRROL-2-YL]CARBONYL}AMINO)-1-METHYL-1H-PYRROL-2-YL]CARBONYL}AMINO)-5-ISOPROPYL-1,3-THIAZOLE-4-CARBOXAMIDE
    13682 AIL
    CHEMBL1230909
    ZINC000013982570    		 1 C13 H18 N4 O2 S2 InChI=1S/C13H18N4O2S2/c18
    -12(11-6-21-7-16-11)15-5-
    9-3-10(14-4-9)13(19)17-1-
    2-20-8-17/h6-7,9-10,14H,1
    -5,8H2,(H,15,18)/t9-,10-/
    m0/s1;
    KFQMVMSMRNCTET-UWVGGRQHSA-N    		 c1c(ncs1)C(=O)NCC2CC(NC2)C(=O)N3CCSC3; O
    =C(NC[C@@H]1CN[C@@H](C1)C(=O)N2CCSC2)c3c
    scn3; c1c(ncs1)C(=O)NC[C@H]2C[C@H](NC2)C
    (=O)N3CCSC3; O=C(N1CSCC1)C3NCC(CNC(=O)c2
    ncsc2)C3; O=C(NC[CH]1CN[CH](C1)C(=O)N2CC
    SC2)c3cscn3    		 N-{[(3S,5S)-5-(1,3-THIAZOLIDIN-3-YLCARBONYL)PYRROLIDIN-3-YL]METHYL}-1,3-THIAZOLE-4-CARBOXAMIDE
    13683 AIM 0 C9 H14 N4 InChI=1S/C9H14N4/c10-7-3-
    1-6(2-4-7)8-5-12-9(11)13-
    8/h5,7H,1-4,10H2,(H2,11,1
    3)/b8-6-/t7-/m1/s1;
    IOFGATAJWGLVLA-QHRPWQPMSA-N    		 N=2\C(=C1/CCC(N)CC1)C=NC=2N; C1CC(=C2C=N
    C(=N2)N)CCC1N; N[CH]1CC[C@@](CC1)=[C]2C=
    NC(=N2)N; N[CH]1CC[C](CC1)=[C]2C=NC(=N2)
    N    		 4-(4-AMINO-CYCLOHEXYLIDENE)-4H-IMIDAZOL-2-YLAMINE
    13684 AIN
    CHEMBL25
    DB00945
    ZINC000000000053    		 9 C9 H8 O4 InChI=1S/C9H8O4/c1-6(10)1
    3-8-5-3-2-4-7(8)9(11)12/h
    2-5H,1H3,(H,11,12);
    BSYNRYMUTXBXSQ-UHFFFAOYSA-N    		 CC(=O)Oc1ccccc1C(=O)O; O=C(Oc1ccccc1C(=O
    )O)C; CC(=O)Oc1ccccc1C(O)=O    		 2-(ACETYLOXY)BENZOIC ACID;
    ACETYLSALICYLIC ACID;
    ASPIRIN
    13685 AIO
    ZINC000263621343    		 2 C13 H26 B N3 O4 InChI=1S/C13H26BN3O4/c1-4
    -8(2)11(16-12(18)9(3)15)1
    3(19)17-7-5-6-10(17)14(20
    )21/h8-11,20-21H,4-7,15H2
    ,1-3H3,(H,16,18)/t8-,9-,1
    0-,11-/m0/s1;
    ZJPVCZLCDXPKCH-NAKRPEOUSA-N    		 CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N1C
    CC[C@H]1B(O)O; O=C(N1CCCC1B(O)O)C(NC(=O)
    C(N)C)C(C)CC; B([C@@H]1CCCN1C(=O)[C@H]([
    C@@H](C)CC)NC(=O)[C@H](C)N)(O)O; CC[CH](
    C)[CH](NC(=O)[CH](C)N)C(=O)N1CCC[CH]1B(O
    )O; B(C1CCCN1C(=O)C(C(C)CC)NC(=O)C(C)N)(
    O)O    		 [(2R)-1-(L-ALANYL-L-ISOLEUCYL)PYRROLIDIN-2-YL]BORONIC ACID
    13686 AIQ
    DB04543
    ZINC000005940856    		 2 C12 H12 N6 O S InChI=1S/C12H12N6OS/c13-7
    -3-6(5-20-12-15-1-2-16-12
    )9-8(4-7)10(19)18-11(14)1
    7-9/h1-4H,5,13H2,(H,15,16
    )(H3,14,17,18,19);
    CEWKWXPCQGWWBM-UHFFFAOYSA-N    		 O=C1c2c(N=C(N)N1)c(cc(N)c2)CSc3nccn3; NC
    1=Nc2c(CSc3[nH]ccn3)cc(N)cc2C(=O)N1; c1c
    nc([nH]1)SCc2cc(cc3c2N=C(NC3=O)N)N    		 2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H-QUINAZOLINE-4-ONE
    13687 AIR
    CHEMBL1230914    		 22 C8 H14 N3 O7 P InChI=1S/C8H14N3O7P/c9-5-
    1-10-3-11(5)8-7(13)6(12)4
    (18-8)2-17-19(14,15)16/h1
    ,3-4,6-8,12-13H,2,9H2,(H2
    ,14,15,16)/t4-,6-,7-,8-/m
    1/s1;
    PDACUKOKVHBVHJ-XVFCMESISA-N    		 Nc1cncn1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@
    H](O)[C@H]2O; c1c(n(cn1)C2C(C(C(O2)COP(=
    O)(O)O)O)O)N; c1c(n(cn1)[C@H]2[C@@H]([C@
    @H]([C@H](O2)COP(=O)(O)O)O)O)N; O=P(O)(O
    )OCC2OC(n1cncc1N)C(O)C2O; Nc1cncn1[CH]2O
    [CH](CO[P](O)(O)=O)[CH](O)[CH]2O    		 5-AMINOIMIDAZOLE RIBONUCLEOTIDE
    13688 AIS
    DB04568
    ZINC000005955037    		 2 C8 H13 N3 O4 InChI=1S/C8H13N3O4/c9-5-1
    -10-3-11(5)8-7(14)6(13)4(
    2-12)15-8/h1,3-4,6-8,12-1
    4H,2,9H2/t4-,6-,7-,8-/m1/
    s1;
    NKYAAYKKNSYIIW-XVFCMESISA-N    		 n1cc(n(c1)C2OC(C(O)C2O)CO)N; Nc1cncn1[CH
    ]2O[CH](CO)[CH](O)[CH]2O; c1c(n(cn1)[C@H
    ]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N; Nc1cn
    cn1[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O; c1
    c(n(cn1)C2C(C(C(O2)CO)O)O)N    		 5-AMINOIMIDAZOLE RIBONUCLEOSIDE
    13689 AIT
    CHEMBL180792
    DB02615
    ZINC000012502349    		 1 C27 H29 N O4 S InChI=1S/C27H29NO4S/c1-18
    (28-14-2-3-15-28)17-31-23
    -11-6-19(7-12-23)26-27(20
    -4-8-21(29)9-5-20)33-25-1
    6-22(30)10-13-24(25)32-26
    /h4-13,16,18,26-27,29-30H
    ,2-3,14-15,17H2,1H3/t18-,
    26+,27-/m1/s1;
    UZOOIPXOYYJULJ-BLIZRMSTSA-N    		 C[C@H](COc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3S[
    C@@H]2c4ccc(O)cc4)N5CCCC5; C[CH](COc1ccc
    (cc1)[CH]2Oc3ccc(O)cc3S[CH]2c4ccc(O)cc4)
    N5CCCC5; CC(COc1ccc(cc1)C2C(Sc3cc(ccc3O2
    )O)c4ccc(cc4)O)N5CCCC5; C[C@H](COc1ccc(c
    c1)[C@H]2[C@H](Sc3cc(ccc3O2)O)c4ccc(cc4)
    O)N5CCCC5; O2c5c(SC(c1ccc(O)cc1)C2c4ccc(
    OCC(N3CCCC3)C)cc4)cc(O)cc5    		 (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2R)-2-PYRROLIDIN-1-YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL;
    COMPOUND 19
    13690 AIU
    CHEMBL183467
    ZINC000016051663    		 1 C28 H31 N O4 S InChI=1S/C28H31NO4S/c1-18
    -16-29(17-19(18)2)13-14-3
    2-24-10-5-20(6-11-24)27-2
    8(21-3-7-22(30)8-4-21)34-
    26-15-23(31)9-12-25(26)33
    -27/h3-12,15,18-19,27-28,
    30-31H,13-14,16-17H2,1-2H
    3/t18-,19-,27+,28-/m1/s1;
    COJFASLRENZFLP-FNZLKOBSSA-N    		 C[C@@H]1CN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)
    cc4S[C@@H]3c5ccc(O)cc5)C[C@H]1C; O2c5c(S
    C(c1ccc(O)cc1)C2c4ccc(OCCN3CC(C)C(C)C3)c
    c4)cc(O)cc5; CC1CN(CC1C)CCOc2ccc(cc2)C3C
    (Sc4cc(ccc4O3)O)c5ccc(cc5)O; C[CH]1CN(CC
    Oc2ccc(cc2)[CH]3Oc4ccc(O)cc4S[CH]3c5ccc(
    O)cc5)C[CH]1C; C[C@@H]1CN(C[C@H]1C)CCOc2
    ccc(cc2)[C@H]3[C@H](Sc4cc(ccc4O3)O)c5ccc
    (cc5)O    		 (2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-YL]ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL;
    COMPOUND 16
    13691 AIV 2 C12 H9 N2 O6 V InChI=1S/2C6H5NO2.H2O.O.V
    /c2*8-6(9)5-3-1-2-4-7-5;;
    ;/h2*1-4H,(H,8,9);1H2;;/q
    ;;;;+8/p-3;
    MPIJUROFANKBHX-UHFFFAOYSA-K    		 O=C4O[V+3]2(=O)(O)(OC(=O)c1[n+]2cccc1)[n
    +]3ccccc34; O[V+3]12(=O)(OC(=O)c3cccc[n+
    ]13)OC(=O)c4cccc[n+]24; c1cc[n+]2c(c1)C(
    =O)O[V+3]23(=O)([n+]4ccccc4C(=O)O3)O    		 hydroxy(oxo)bis(pyridine-2-carboxylato-kappa~2~N,O)vanadium(3+)
    13692 AIW 1 C7 H8 Se InChI=1S/C7H8Se/c8-6-7-4-
    2-1-3-5-7/h1-5,8H,6H2;
    NSXOOKQXYVJEAP-UHFFFAOYSA-N    		 c1ccc(cc1)C[SeH]; [SeH]Cc1ccccc1 phenylmethaneselenol
    13693 AIX
    ZINC000016051985    		 19 C16 H21 N3 O4 S InChI=1S/C16H21N3O4S/c1-1
    6(2)12(15(22)23)19-14(24-
    16)10(8-20)18-13(21)11(17
    )9-6-4-3-5-7-9/h3-8,10-12
    ,14,19H,17H2,1-2H3,(H,18,
    21)(H,22,23)/t10-,11-,12+
    ,14-/m1/s1;
    WHAIWIUXAXKSOT-NRWUCQMLSA-N    		 CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccccc2)N)C(=
    O)O)C; O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)
    C(c2ccccc2)N; CC1(C)S[CH](N[CH]1C(O)=O)[
    CH](NC(=O)[CH](N)c2ccccc2)C=O; CC1([C@@H
    ](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2cc
    ccc2)N)C(=O)O)C; CC1(C)S[C@@H](N[C@H]1C(
    O)=O)[C@H](NC(=O)[C@H](N)c2ccccc2)C=O    		 (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
    AMPICILLIN (open form)
    13694 AIY
    CHEMBL367881
    ZINC000053007738    		 2 C18 H16 O7 InChI=1S/C18H16O7/c1-6-14
    (22)12(8(3)20)16-13(15(6)
    23)18(4)10(25-16)5-9(21)1
    1(7(2)19)17(18)24/h5,21-2
    3H,1-4H3/t18-/m0/s1;
    WEYVVCKOOFYHRW-SFHVURJKSA-N    		 Cc1c(c(c2c(c1O)C3(C(=CC(=C(C3=O)C(=O)C)O
    )O2)C)C(=O)C)O; Cc1c(c(c2c(c1O)[C@@]3(C(
    =CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O; CC(=
    O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[
    C@@]2(C)C1=O; CC(=O)C1=C(O)C=C2Oc3c(C(C)
    =O)c(O)c(C)c(O)c3[C]2(C)C1=O    		 (9bR)-2,6-diethanoyl-8,9b-dimethyl-3,7,9-tris(oxidanyl)dibenzofuran-1-one;
    (+)-Usnic acid;
    (+)-Usniacin
    13695 AIZ
    CHEMBL1092764
    ZINC000016051799    		 1 C26 H26 Cl N5 O3 InChI=1S/C26H26ClN5O3/c1-
    32(2)11-5-8-24(33)29-19-1
    3-16(12-17(14-19)26(34)35
    )25-20-10-9-18(15-23(20)3
    0-31-25)28-22-7-4-3-6-21(
    22)27/h3-4,6-7,9-10,12-15
    ,28H,5,8,11H2,1-2H3,(H,29
    ,33)(H,30,31)(H,34,35);
    QHYSKDAWIUFROA-UHFFFAOYSA-N    		 CN(C)CCCC(=O)Nc1cc(cc(c1)C(=O)O)c2c3ccc(
    cc3[nH]n2)Nc4ccccc4Cl; Clc1ccccc1Nc2ccc3
    c(c2)nnc3c4cc(C(=O)O)cc(NC(=O)CCCN(C)C)c
    4; CN(C)CCCC(=O)Nc1cc(cc(c1)c2n[nH]c3cc(
    Nc4ccccc4Cl)ccc23)C(O)=O    		 3-{6-[(2-CHLOROPHENYL)AMINO]-1H-INDAZOL-3-YL}-5-{[4-(DIMETHYLAMINO)BUTANOYL]AMINO}BENZOIC ACID
    13696 AJ1
    CHEMBL2058997
    ZINC000045238023    		 4 C10 H11 N3 O S InChI=1S/C10H11N3OS/c1-6(
    14)12-7-3-4-8-9(5-7)15-10
    (11-2)13-8/h3-5H,1-2H3,(H
    ,11,13)(H,12,14);
    YPYAGNMJHWIZMQ-UHFFFAOYSA-N    		 CC(=O)Nc1ccc2c(c1)sc(n2)NC; CNc1sc2cc(NC
    (C)=O)ccc2n1; O=C(Nc1ccc2nc(sc2c1)NC)C    		 N-(2-METHYLAMINO)-1,3-BENZOTHIAZOL-6-YL)ACETAMIDE
    13697 AJ2
    CHEMBL424414
    ZINC000008586366    		 3 C10 H9 N O InChI=1S/C10H9NO/c1-7-6-1
    0(12)11-9-5-3-2-4-8(7)9/h
    2-6H,1H3,(H,11,12);
    APLVPBUBDFWWAD-UHFFFAOYSA-N    		 Cc1cc(O)nc2ccccc12; Oc1nc2ccccc2c(c1)C;
    Cc1cc(nc2c1cccc2)O    		 4-methylquinolin-2-ol
    13698 AJ3
    DB02895
    ZINC000107542914    		 1 C6 H10 O S2 InChI=1S/C6H10OS2/c1-2-5-
    9(7)6-3-4-8/h2-4,8H,1,5-6
    H2/b4-3+/t9-/m1/s1;
    HSVQDVSVQIMRSS-CDAZIORVSA-N    		 C=CC[S@@](=O)C/C=C/S; S\C=C\C[S@](=O)CC=
    C; O=S(C\C=C)C\C=C\S; C=CCS(=O)CC=CS; SC
    =CC[S](=O)CC=C    		 3-(PROP-2-ENE-1-SULFINYL)-PROPENE-1-THIOL
    13699 AJ4
    CHEMBL2381633
    ZINC000095921062    		 1 C16 H12 F N O InChI=1S/C16H12FNO/c1-10-
    8-16(19)18-15-9-11(6-7-12
    (10)15)13-4-2-3-5-14(13)1
    7/h2-9H,1H3,(H,18,19);
    PPOQMSJVMJCEAI-UHFFFAOYSA-N    		 Fc3ccccc3c1ccc2c(c1)NC(=O)C=C2C; CC1=CC(
    =O)Nc2cc(ccc12)c3ccccc3F; CC1=CC(=O)Nc2c
    1ccc(c2)c3ccccc3F    		 7-(2-fluorophenyl)-4-methylquinolin-2(1H)-one
    13700 AJ5
    CHEMBL2381639
    ZINC000095921059    		 1 C20 H19 Cl N2 O3 InChI=1S/C20H19ClN2O3/c1-
    12-9-19(24)23-18-11-13(3-
    5-15(12)18)16-6-4-14(10-1
    7(16)21)20(25)22-7-8-26-2
    /h3-6,9-11H,7-8H2,1-2H3,(
    H,22,25)(H,23,24);
    BENWFAKBOBCZKA-UHFFFAOYSA-N    		 CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)N
    CCOC; COCCNC(=O)c1ccc(c(Cl)c1)c2ccc3C(=C
    C(=O)Nc3c2)C; O=C(NCCOC)c3ccc(c1ccc2c(c1
    )NC(=O)C=C2C)c(Cl)c3    		 3-chloro-N-(2-methoxyethyl)-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzamide
    13701 AJ6
    CHEMBL2381636
    ZINC000095921061    		 1 C16 H13 Cl N2 O InChI=1S/C16H13ClN2O/c1-9
    -6-16(20)19-15-7-10(2-4-1
    2(9)15)13-5-3-11(18)8-14(
    13)17/h2-8H,18H2,1H3,(H,1
    9,20);
    IQDLYUBWYUECEE-UHFFFAOYSA-N    		 CC1=CC(=O)Nc2cc(ccc12)c3ccc(N)cc3Cl; CC1
    =CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)N; Clc3cc
    (N)ccc3c1ccc2c(c1)NC(=O)C=C2C    		 7-(4-amino-2-chlorophenyl)-4-methylquinolin-2(1H)-one
    13702 AJ7
    CHEMBL2381638
    ZINC000095921058    		 2 C23 H24 Cl N3 O3 InChI=1S/C23H24ClN3O3/c1-
    15-12-22(28)26-21-14-16(2
    -4-18(15)21)19-5-3-17(13-
    20(19)24)23(29)25-6-7-27-
    8-10-30-11-9-27/h2-5,12-1
    4H,6-11H2,1H3,(H,25,29)(H
    ,26,28);
    QJNFNCVAIRRBKM-UHFFFAOYSA-N    		 CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)N
    CCN4CCOCC4; O=C2C=C(c1ccc(cc1N2)c3ccc(cc
    3Cl)C(=O)NCCN4CCOCC4)C; CC1=CC(=O)Nc2cc(
    ccc12)c3ccc(cc3Cl)C(=O)NCCN4CCOCC4    		 3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
    13703 AJ8
    CHEMBL2381637
    ZINC000095921060    		 2 C17 H12 Cl N O3 InChI=1S/C17H12ClNO3/c1-9
    -6-16(20)19-15-8-10(2-4-1
    2(9)15)13-5-3-11(17(21)22
    )7-14(13)18/h2-8H,1H3,(H,
    19,20)(H,21,22);
    PGFIIDLKOWRJOX-UHFFFAOYSA-N    		 O=C(O)c3ccc(c1ccc2c(c1)NC(=O)C=C2C)c(Cl)
    c3; CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(
    =O)O; CC1=CC(=O)Nc2cc(ccc12)c3ccc(cc3Cl)
    C(O)=O    		 3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzoic acid
    13704 AJ9
    CHEMBL4598256    		 2 C24 H27 N O3 InChI=1S/C24H27NO3/c1-17-
    18(2)24(26)28-23-14-21(8-
    9-22(17)23)27-16-20-10-12
    -25(13-11-20)15-19-6-4-3-
    5-7-19/h3-9,14,20H,10-13,
    15-16H2,1-2H3;
    MWFBGTXYOJLQIW-UHFFFAOYSA-N    		 CC1=C(C)c2ccc(OCC3CCN(CC3)Cc4ccccc4)cc2O
    C1=O; CC1=C(C(=O)Oc2c1ccc(c2)OCC3CCN(CC3
    )Cc4ccccc4)C    		 3,4-dimethyl-7-[[1-(phenylmethyl)piperidin-4-yl]methoxy]chromen-2-one;
    7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one
    13705 AJA
    CHEMBL456341
    DB12193
    ZINC000001905712    		 9 C25 H36 O4 InChI=1S/C25H36O4/c1-6-7-
    8-9-12-24(2,3)17-14-20(26
    )22-18-13-16(23(27)28)10-
    11-19(18)25(4,5)29-21(22)
    15-17/h10,14-15,18-19,26H
    ,6-9,11-13H2,1-5H3,(H,27,
    28)/t18-,19-/m1/s1;
    YCHYFHOSGQABSW-RTBURBONSA-N    		 CCCCCCC(C)(C)c1cc(c2c(c1)OC([C@H]3[C@H]2
    CC(=CC3)C(=O)O)(C)C)O; O=C(O)C3=CCC1C(c2
    c(OC1(C)C)cc(cc2O)C(C)(C)CCCCCC)C3; CCCC
    CCC(C)(C)c1cc(c2c(c1)OC(C3C2CC(=CC3)C(=O
    )O)(C)C)O; CCCCCCC(C)(C)c1cc(O)c2[CH]3CC
    (=CC[CH]3C(C)(C)Oc2c1)C(O)=O; CCCCCCC(C)
    (C)c1cc(O)c2[C@@H]3CC(=CC[C@H]3C(C)(C)Oc
    2c1)C(O)=O    		 (6AR,10AR)-3-(1,1-DIMETHYLHEPTYL)-1-HYDROXY-6,6-DIMETHYL-6A,7,10,10A-TETRAHYDRO-6H-BENZO[C]CHROMENE-9-CARBOXYLIC ACID;
    AJULEMIC ACID;
    CT-3;
    IP-751;
    1',1'-DIMETHYLHEPTYL-DELTA8-TETRAHYDROCANNABINOL-11-OIC ACID
    13706 AJB
    CHEMBL489514
    DB07358
    ZINC000003818195    		 1 C14 H14 N6 O S2 InChI=1S/C14H14N6OS2/c1-8
    -6-22-13(17-8)18-12(21)10
    -5-9(3-4-11(10)15)23-14-1
    9-16-7-20(14)2/h3-7H,15H2
    ,1-2H3,(H,17,18,21);
    JEBOJMQHVUEKBE-UHFFFAOYSA-N    		 Cn1cnnc1Sc2ccc(N)c(c2)C(=O)Nc3scc(C)n3;
    Cc1csc(n1)NC(=O)c2cc(ccc2N)Sc3nncn3C; O=
    C(Nc1nc(cs1)C)c3cc(Sc2nncn2C)ccc3N    		 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide;
    2-amino-5-(4-methyl-4H-[1,2,4]triazole-3-yl-sulfanyl)-N-(4-methyl-thiazole-2-yl)benzamide
    13707 AJD
    ZINC000058632126    		 6 C12 H15 Br N2 O2 InChI=1S/C12H15BrN2O2/c13
    -8-3-4-11(10(6-8)12(16)17
    )15-9-2-1-5-14-7-9/h3-4,6
    ,9,14-15H,1-2,5,7H2,(H,16
    ,17)/t9-/m1/s1;
    DFYNENBDVWMLFE-SECBINFHSA-N    		 c1cc(c(cc1Br)C(=O)O)NC2CCCNC2; O=C(O)c2c
    (NC1CCCNC1)ccc(Br)c2; OC(=O)c1cc(Br)ccc1
    N[CH]2CCCNC2; c1cc(c(cc1Br)C(=O)O)N[C@@H
    ]2CCCNC2; OC(=O)c1cc(Br)ccc1N[C@@H]2CCCN
    C2    		 5-bromo-2-[(3R)-piperidin-3-ylamino]benzoic acid
    13708 AJE
    ZINC000263620925    		 0 C9 H14 N2 O5 InChI=1S/C9H14N2O5/c10-6-
    4-11(3-5(6)9(15)16)7(12)1
    -2-8(13)14/h5-6H,1-4,10H2
    ,(H,13,14)(H,15,16)/t5-,6
    -/m0/s1;
    QDGOKWHAZOUJTP-WDSKDSINSA-N    		 C1C(C(CN1C(=O)CCC(=O)O)N)C(=O)O; N[CH]1C
    N(C[CH]1C(O)=O)C(=O)CCC(O)=O; C1[C@@H]([
    C@H](CN1C(=O)CCC(=O)O)N)C(=O)O; O=C(N1CC
    (C(=O)O)C(N)C1)CCC(=O)O; N[C@H]1CN(C[C@@
    H]1C(O)=O)C(=O)CCC(O)=O    		 (3S,4R)-4-amino-1-(3-carboxypropanoyl)pyrrolidine-3-carboxylic acid
    13709 AJF 1 C19 H19 N O4 InChI=1S/C19H19NO4/c1-13(
    21)15-9-6-10-16(12-15)18(
    22)20-17(19(23)24-2)11-14
    -7-4-3-5-8-14/h3-10,12,17
    H,11H2,1-2H3,(H,20,22)/t1
    7-/m0/s1;
    KLOCVZYWJLNHFL-KRWDZBQOSA-N    		 COC(=O)[CH](Cc1ccccc1)NC(=O)c2cccc(c2)C(
    C)=O; CC(=O)c1cccc(c1)C(=O)NC(Cc2ccccc2)
    C(=O)OC; CC(=O)c1cccc(c1)C(=O)N[C@@H](Cc
    2ccccc2)C(=O)OC; COC(=O)[C@H](Cc1ccccc1)
    NC(=O)c2cccc(c2)C(C)=O    		 methyl (2S)-2-[(3-ethanoylphenyl)carbonylamino]-3-phenyl-propanoate
    13710 AJG
    CHEMBL4759909
    ZINC000584905485    		 4 C10 H7 N3 O S InChI=1S/C10H7N3OS/c1-6(1
    4)12-10-13-8-3-2-7(5-11)4
    -9(8)15-10/h2-4H,1H3,(H,1
    2,13,14);
    JGSLDMQYARUFDJ-UHFFFAOYSA-N    		 CC(=O)N=C1Nc2ccc(cc2S1)C#N N-(6-CYANO-3H-1,3-BENZOTHIAZOL-2-YLIDENE)ETHANAMIDE
    13711 AJH
    CHEMBL1186902
    ZINC000039188546    		 2 C23 H24 F3 N3 O4 InChI=1S/C23H24F3N3O4/c24
    -18-13-20(26)19(25)11-16(
    18)10-17(27)12-21(30)28-6
    -1-7-29(9-8-28)22(31)14-2
    -4-15(5-3-14)23(32)33/h2-
    5,11,13,17H,1,6-10,12,27H
    2,(H,32,33)/t17-/m1/s1;
    NXUBRAZWHJADLI-QGZVFWFLSA-N    		 c1cc(ccc1C(=O)N2CCCN(CC2)C(=O)CC(Cc3cc(c
    (cc3F)F)F)N)C(=O)O; N[C@@H](CC(=O)N1CCCN
    (CC1)C(=O)c2ccc(cc2)C(O)=O)Cc3cc(F)c(F)c
    c3F; O=C(N2CCCN(C(=O)c1ccc(C(=O)O)cc1)CC
    2)CC(N)Cc3cc(F)c(F)cc3F; N[CH](CC(=O)N1C
    CCN(CC1)C(=O)c2ccc(cc2)C(O)=O)Cc3cc(F)c(
    F)cc3F; c1cc(ccc1C(=O)N2CCCN(CC2)C(=O)C[
    C@@H](Cc3cc(c(cc3F)F)F)N)C(=O)O    		 4-({4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl}carbonyl)benzoic acid
    13712 AJI
    CHEMBL551043
    DB07359
    ZINC000038801660    		 1 C19 H15 F N6 O S3 InChI=1S/C19H15FN6OS3/c1-
    11-9-28-18(22-11)24-17(27
    )16-14(29-13-5-3-12(20)4-
    6-13)7-8-15(23-16)30-19-2
    5-21-10-26(19)2/h3-10H,1-
    2H3,(H,22,24,27);
    SJTQKYKXCYVFHX-UHFFFAOYSA-N    		 Cn1cnnc1Sc2ccc(Sc3ccc(F)cc3)c(n2)C(=O)Nc
    4scc(C)n4; Cc1csc(n1)NC(=O)c2c(ccc(n2)Sc
    3nncn3C)Sc4ccc(cc4)F; O=C(Nc1nc(cs1)C)c4
    nc(Sc2nncn2C)ccc4Sc3ccc(F)cc3    		 3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide;
    3-[(4-fluorophenyl)thio]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]pyridine-2-carboxamide
    13713 AJJ
    CHEMBL4069137    		 2 C14 H17 N3 O2 InChI=1S/C14H17N3O2/c1-17
    -8-6-10(7-9-17)13-15-14(1
    9-16-13)11-2-4-12(18)5-3-
    11/h2-5,10,18H,6-9H2,1H3;
    BGJREFNVLIBEOU-UHFFFAOYSA-N    		 CN1CCC(CC1)c2nc(on2)c3ccc(cc3)O; C1CN(C)
    CCC1c2noc(n2)c3ccc(cc3)O; CN1CCC(CC1)c2n
    oc(n2)c3ccc(O)cc3    		 4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol
    13714 AJK 1 C19 H20 Cl N2 InChI=1S/C19H19ClN2/c20-1
    9-13-15(14-21-12-10-17-7-
    4-11-22-17)8-9-18(19)16-5
    -2-1-3-6-16/h1-9,11,13,21
    -22H,10,12,14H2/p+1;
    FMSBSBFLDMDDLK-UHFFFAOYSA-O    		 c1ccc(cc1)c2ccc(cc2Cl)C[NH2+]CCc3ccc[nH]
    3; Clc1cc(C[NH2+]CCc2[nH]ccc2)ccc1c3cccc
    c3    		 (3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-pyrrol-2-yl)ethyl]azanium
    13715 AJL
    CHEMBL4466435    		 2 C21 H22 N2 O3 InChI=1S/C21H22N2O3/c1-25
    -20-10-14-7-8-23(13-24)19
    (17(14)11-21(20)26-2)9-15
    -12-22-18-6-4-3-5-16(15)1
    8/h3-6,10-13,19,22H,7-9H2
    ,1-2H3/t19-/m0/s1;
    KJLYODHJNMBXRK-IBGZPJMESA-N    		 COc1cc2c(cc1OC)C(N(CC2)C=O)Cc3c[nH]c4c3c
    ccc4; COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)Cc
    3c[nH]c4c3cccc4; COc1cc2CCN(C=O)[C@@H](C
    c3c[nH]c4ccccc34)c2cc1OC; c2c1C(N(CCc1cc
    (c2OC)OC)C=O)Cc3cnc4ccccc34; COc1cc2CCN(
    C=O)[CH](Cc3c[nH]c4ccccc34)c2cc1OC    		 (1S)-1-[(1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
    13716 AJM
    ZINC000033821197    		 7 C18 H22 N2 O2 InChI=1S/C18H22N2O2/c1-19
    -11-5-3-2-4-10(11)18-8-13
    -15(17(18)22)9-6-12(16(18
    )19)20(13)14(21)7-9/h2-5,
    9,12-17,21-22H,6-8H2,1H3/
    t9-,12-,13-,14-,15-,16-,1
    7+,18+/m0/s1;
    CFEPCEVMXPTZPJ-OGDRVKPDSA-N    		 CN1[C@H]2[C@@H]3C[C@H]4C[C@H](O)N3[C@H]5
    C[C@@]2([C@H](O)[C@@H]45)c6ccccc16; CN1[
    CH]2[CH]3C[CH]4C[CH](O)N3[CH]5C[C]2([CH]
    (O)[CH]45)c6ccccc16; C[N@]1c2ccccc2[C@@]
    34[C@@H]1[C@@H]5C[C@H]6C[C@@H]([N@@]5[C@
    @H](C3)[C@H]6[C@H]4O)O; OC2C14c6ccccc6N(
    C1C5N3C(O)CC(C2C3C4)C5)C; CN1c2ccccc2C34
    C1C5CC6CC(N5C(C3)C6C4O)O    		 AJMALINE
    13717 AJN
    CHEMBL123325
    DB15949
    ZINC000053147422    		 2 C21 H24 N2 O3 InChI=1S/C21H24N2O3/c1-12
    -16-10-23-8-7-14-13-5-3-4
    -6-18(13)22-20(14)19(23)9
    -15(16)17(11-26-12)21(24)
    25-2/h3-6,11-12,15-16,19,
    22H,7-10H2,1-2H3/t12-,15-
    ,16+,19-/m0/s1;
    GRTOGORTSDXSFK-XJTZBENFSA-N    		 O=C(OC)C4=COC(C5CN3CCc1c(nc2ccccc12)C3CC
    45)C; COC(=O)C1=CO[CH](C)[CH]2CN3CCc4c([
    nH]c5ccccc45)[CH]3C[CH]12; CC1C2CN3CCc4c
    5ccccc5[nH]c4C3CC2C(=CO1)C(=O)OC; C[C@H]
    1[C@H]2CN3CCc4c5ccccc5[nH]c4[C@@H]3C[C@@
    H]2C(=CO1)C(=O)OC; COC(=O)C1=CO[C@@H](C)
    [C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@
    H]12    		 Ajmalicine;
    methyl (19alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate
    13718 AJO 2 C11 H14 N4 O InChI=1S/C11H14N4O/c1-9-4
    -3-5-10(13-9)14-11(16)8-1
    5(2)7-6-12/h3-5H,7-8H2,1-
    2H3,(H,13,14,16);
    HQGFIXPFALUWCM-UHFFFAOYSA-N    		 Cc1cccc(n1)NC(=O)CN(C)CC#N; CN(CC#N)CC(=
    O)Nc1cccc(C)n1    		 2-[cyanomethyl(methyl)amino]-N-(6-methylpyridin-2-yl)ethanamide
    13719 AJP 194 C56 H92 O29 InChI=1S/C56H92O29/c1-19-
    7-10-56(75-17-19)20(2)31-
    45(85-56)37(67)32-22-6-5-
    21-11-26(24(61)12-55(21,4
    )23(22)8-9-54(31,32)3)76-
    50-42(72)39(69)44(30(16-6
    0)80-50)81-53-48(47(36(66
    )29(15-59)79-53)83-49-40(
    70)33(63)25(62)18-74-49)8
    4-52-43(73)46(35(65)28(14
    -58)78-52)82-51-41(71)38(
    68)34(64)27(13-57)77-51/h
    19-53,57-73H,5-18H2,1-4H3
    /t19-,20+,21+,22-,23+,24-
    ,25-,26-,27-,28-,29-,30-,
    31+,32-,33+,34-,35+,36-,3
    7+,38+,39-,40-,41-,42-,43
    -,44+,45-,46+,47+,48-,49+
    ,50-,51+,52+,53+,54-,55+,
    56-/m1/s1;
    UVYVLBIGDKGWPX-KUAJCENISA-N    		 CC1C2C(OC31CCC(C)CO3)C(O)C1C3CCC4CC(OC5O
    C(CO)C(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C
    6OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O
    )C(O)C5O)C(O)CC4(C)C3CCC21C; C[CH]1CC[C]
    2(OC1)O[CH]3[CH](O)[CH]4[CH]5CC[CH]6C[CH
    ](O[CH]7O[CH](CO)[CH](O[CH]8O[CH](CO)[CH
    ](O)[CH](O[CH]9OC[CH](O)[CH](O)[CH]9O)[C
    H]8O[CH]%10O[CH](CO)[CH](O)[CH](O[CH]%11
    O[CH](CO)[CH](O)[CH](O)[CH]%11O)[CH]%10O
    )[CH](O)[CH]7O)[CH](O)C[C]6(C)[CH]5CC[C]
    4(C)[CH]3[CH]2C; C[C@@H]1CC[C@@]2(OC1)O[
    C@H]3[C@@H](O)[C@H]4[C@@H]5CC[C@H]6C[C@@
    H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H
    ](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[
    C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO
    )[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H
    ](O)[C@H](O)[C@H]%11O)[C@H]%10O)[C@H](O)
    [C@H]7O)[C@H](O)C[C@]6(C)[C@H]5CC[C@]4(C
    )[C@H]3[C@@H]2C; CC1CCC2(C(C3C(O2)C(C4C3
    (CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O
    C8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2
    C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O
    )O)O)O)C)C)O)C)OC1; C[C@@H]1CC[C@@]2([C@
    H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(C
    C[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@
    H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7
    )CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)
    CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)
    O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)
    O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO
    )O)O)O)O)O)O)O)C)C)O)C)OC1    		 Digitonin
    13720 AJQ 2 C21 H30 N10 O15 P3 S3 InChI=1S/C21H29N10O15P3S3
    /c1-29-5-31(15-9(29)17(37
    )28-21(23)26-15)19-13(35)
    11(33)7(44-19)3-52-48(40,
    41)46-49(42,50)45-47(38,3
    9)51-2-6-10(32)12(34)18(4
    3-6)30-4-24-8-14(30)25-20
    (22)27-16(8)36/h4-7,10-13
    ,18-19,32-35H,2-3H2,1H3,(
    H8-,22,23,25,26,27,28,36,
    37,38,39,40,41,42,50)/p+1
    /t6-,7-,10-,11-,12-,13-,1
    8-,19-,49-/m1/s1;
    UOUACWJATBZTPY-ACTLBPNMSA-O    		 C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)CS
    P(=O)(O)OP(=O)(OP(=O)(O)SCC4C(C(C(O4)n5c
    nc6c5NC(=NC6=O)N)O)O)S)O)O; C[n+]1cn(c2c
    1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H]
    (O3)CSP(=O)(O)O[P@@](=O)(OP(=O)(O)SC[C@@
    H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5NC(=NC6
    =O)N)O)O)S)O)O; C[n+]1cn([C@@H]2O[C@H](C
    S[P](O)(=O)O[P@@](S)(=O)O[P](O)(=O)SC[C@
    H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)N=
    C(N)Nc45)[C@@H](O)[C@H]2O)c6N=C(N)NC(=O)
    c16; C[n+]1cn([CH]2O[CH](CS[P](O)(=O)O[P
    ](S)(=O)O[P](O)(=O)SC[CH]3O[CH]([CH](O)[
    CH]3O)n4cnc5C(=O)N=C(N)Nc45)[CH](O)[CH]2
    O)c6N=C(N)NC(=O)c16    		 [(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl]oxy-phosphinic acid
    13721 AJR
    CHEMBL80713
    ZINC000001487345    		 4 C20 H28 N6 O3 InChI=1S/C20H28N6O3/c1-14
    (2)26-13-22-17-18(21-12-1
    5-4-6-16(29-3)7-5-15)23-2
    0(24-19(17)26)25(8-10-27)
    9-11-28/h4-7,13-14,27-28H
    ,8-12H2,1-3H3,(H,21,23,24
    );
    NQVIIUBWMBHLOZ-UHFFFAOYSA-N    		 COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(CCO)CC
    O)cc1; CC(C)n1cnc2c1nc(nc2NCc3ccc(cc3)OC
    )N(CCO)CCO; n2c(N(CCO)CCO)nc1c(ncn1C(C)C
    )c2NCc3ccc(cc3)OC    		 2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol)
    13722 AJT 1 C25 H31 N7 O3 InChI=1S/C25H31N7O3/c33-2
    3(20-6-3-9-26-20)29-18-7-
    12-32(13-8-18)25(35)31-22
    -21(27-10-11-28-22)24(34)
    30-19-14-16-4-1-2-5-17(16
    )15-19/h1-2,4-5,10-11,18-
    20,26H,3,6-9,12-15H2,(H,2
    9,33)(H,30,34)(H,28,31,35
    )/t20-/m0/s1;
    ZDFMGZGZVIOGCH-FQEVSTJZSA-N    		 c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N
    4CCC(CC4)NC(=O)C5CCCN5; O=C(NC1CCN(CC1)C
    (=O)Nc2nccnc2C(=O)NC3Cc4ccccc4C3)[CH]5CC
    CN5; O=C(NC1CCN(CC1)C(=O)Nc2nccnc2C(=O)N
    C3Cc4ccccc4C3)[C@@H]5CCCN5; c1ccc2c(c1)C
    C(C2)NC(=O)c3c(nccn3)NC(=O)N4CCC(CC4)NC(
    =O)[C@@H]5CCCN5    		 ~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[(2~{S})-pyrrolidin-2-yl]carbonylamino]piperidin-1-yl]carbonylamino]pyrazine-2-carboxamide
    13723 AJU
    CHEMBL1354221
    ZINC000003896121    		 2 C17 H24 O8 InChI=1S/C17H24O8/c18-17(
    19)14-1-2-15-16(13-14)25-
    12-10-23-8-6-21-4-3-20-5-
    7-22-9-11-24-15/h1-2,13H,
    3-12H2,(H,18,19);
    GFQYJVLOPVAPGJ-UHFFFAOYSA-N    		 OC(=O)c1ccc2OCCOCCOCCOCCOCCOc2c1; O=C(O)
    c1ccc2c(c1)OCCOCCOCCOCCOCCO2; c1cc2c(cc1
    C(=O)O)OCCOCCOCCOCCOCCO2    		 2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine-18-carboxylic acid;
    4'-Carboxybenzo-18-crown 6-Ether
    13724 AJV
    ZINC000018084642    		 2 C8 H5 F N2 O2 InChI=1S/C8H5FN2O2/c9-5-3
    -1-2-4-6(5)10-8(12)7(4)11
    -13/h1-3,13H,(H,10,11,12);
    NTVMSTRPGVBVRX-UHFFFAOYSA-N    		 C=21C=CC=C(C1=NC(C=2NO)=O)F; C1=CC2=C(C(
    =O)N=C2C(=C1)F)NO; ONC1=C2C=CC=C(F)C2=NC
    1=O    		 7-fluoro-3-(hydroxyamino)-2H-indol-2-one
    13725 AJW
    CHEMBL160357
    ZINC000027722725    		 2 C23 H29 N3 O2 InChI=1S/C23H29N3O2/c27-2
    3-11-9-19-8-10-21(18-22(1
    9)24-23)28-17-5-4-12-25-1
    3-15-26(16-14-25)20-6-2-1
    -3-7-20/h1-3,6-8,10,18H,4
    -5,9,11-17H2,(H,24,27);
    USIMZAIRLDAIQJ-UHFFFAOYSA-N    		 c1ccc(cc1)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=
    O)CC4; O=C1CCc2ccc(OCCCCN3CCN(CC3)c4cccc
    c4)cc2N1    		 7-[4-(4-phenylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
    13726 AJX
    CHEMBL4572934    		 2 C23 H26 N2 O3 InChI=1S/C23H26N2O3/c1-27
    -22-12-16-10-11-25(15-26)
    21(19(16)13-23(22)28-2)9-
    5-6-17-14-24-20-8-4-3-7-1
    8(17)20/h3-4,7-8,12-15,21
    ,24H,5-6,9-11H2,1-2H3/t21
    -/m0/s1;
    HGZABGWOLKSXPI-NRFANRHFSA-N    		 COc1cc2CCN(C=O)[C@@H](CCCc3c[nH]c4ccccc3
    4)c2cc1OC; c4c3C(CCCc1cnc2ccccc12)N(CCc3
    cc(c4OC)OC)C=O; COc1cc2CCN(C=O)[CH](CCCc
    3c[nH]c4ccccc34)c2cc1OC; COc1cc2c(cc1OC)
    C(N(CC2)C=O)CCCc3c[nH]c4c3cccc4; COc1cc2
    c(cc1OC)[C@@H](N(CC2)C=O)CCCc3c[nH]c4c3c
    ccc4    		 (1S)-1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
    13727 AJY
    ZINC000012446974    		 2 C9 H7 Br N2 O2 InChI=1S/C9H7BrN2O2/c1-4-
    2-5-7(3-6(4)10)11-9(13)8(
    5)12-14/h2-3,14H,1H3,(H,1
    1,12,13);
    AGNBDYDENXJXFC-UHFFFAOYSA-N    		 Cc1cc2c(cc1Br)NC(=O)C2=NO; Cc1cc2c(NC(=O
    )C2=NO)cc1Br; Cc1cc\2c(NC(=O)C\2=N\O)cc1
    Br; Cc1cc\2c(cc1Br)NC(=O)/C2=N\O; c/12c(
    NC(=O)C\1=N\O)cc(c(c2)C)Br    		 (3Z)-6-bromo-3-(hydroxyimino)-5-methyl-1,3-dihydro-2H-indol-2-one
    13728 AJZ
    CHEMBL510164
    ZINC000027646798    		 2 C16 H15 N3 O2 S InChI=1S/C16H15N3O2S/c20-
    12-3-1-2-11(10-12)15-17-1
    3-4-9-22-14(13)16(18-15)1
    9-5-7-21-8-6-19/h1-4,9-10
    ,20H,5-8H2;
    XXLAEKOWCYJOKK-UHFFFAOYSA-N    		 c1cc(cc(c1)O)c2nc3ccsc3c(n2)N4CCOCC4; Oc
    1cccc(c1)c2nc3ccsc3c(n2)N4CCOCC4    		 3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
    13729 AK0
    CHEMBL4592339    		 2 C22 H23 F N2 O3 InChI=1S/C22H23FN2O3/c1-2
    7-21-9-14-7-8-25(13-26)20
    (18(14)11-22(21)28-2)6-3-
    15-12-24-19-10-16(23)4-5-
    17(15)19/h4-5,9-13,20,24H
    ,3,6-8H2,1-2H3/t20-/m0/s1;
    RBONXQJLLSKVHK-FQEVSTJZSA-N    		 COc1cc2c(cc1OC)C(N(CC2)C=O)CCc3c[nH]c4c3
    ccc(c4)F; COc1cc2CCN(C=O)[CH](CCc3c[nH]c
    4cc(F)ccc34)c2cc1OC; c2c1C(N(CCc1cc(c2OC
    )OC)C=O)CCc3cnc4c3ccc(c4)F; COc1cc2CCN(C
    =O)[C@@H](CCc3c[nH]c4cc(F)ccc34)c2cc1OC;
    COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)CCc3c[n
    H]c4c3ccc(c4)F    		 (1S)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
    13730 AK1
    CHEMBL472193
    DB07360
    ZINC000020149037    		 1 C19 H15 F3 N6 O S2 InChI=1S/C19H15F3N6OS2/c2
    0-19(21,22)11-2-1-3-12(8-
    11)27-17(29)28-18-24-9-13
    (31-18)4-6-23-16-15-14(5-
    7-30-15)25-10-26-16/h1-3,
    5,7-10H,4,6H2,(H,23,25,26
    )(H2,24,27,28,29);
    JJHXPDTVQKWKHA-UHFFFAOYSA-N    		 FC(F)(F)c1cc(ccc1)NC(=O)Nc2ncc(s2)CCNc4n
    cnc3c4scc3; FC(F)(F)c1cccc(NC(=O)Nc2sc(C
    CNc3ncnc4ccsc34)cn2)c1; c1cc(cc(c1)NC(=O
    )Nc2ncc(s2)CCNc3c4c(ccs4)ncn3)C(F)(F)F    		 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea
    13731 AK2
    CHEMBL482767
    DB06134
    ZINC000040393428    		 1 C18 H15 Cl N6 O S2 InChI=1S/C18H15ClN6OS2/c1
    9-11-2-1-3-12(8-11)24-17(
    26)25-18-21-9-13(28-18)4-
    6-20-16-15-14(5-7-27-15)2
    2-10-23-16/h1-3,5,7-10H,4
    ,6H2,(H,20,22,23)(H2,21,2
    4,25,26);
    FAYAUAZLLLJJGH-UHFFFAOYSA-N    		 Clc1cccc(NC(=O)Nc2sc(CCNc3ncnc4ccsc34)cn
    2)c1; c1cc(cc(c1)Cl)NC(=O)Nc2ncc(s2)CCNc
    3c4c(ccs4)ncn3; Clc1cccc(c1)NC(=O)Nc2ncc
    (s2)CCNc4ncnc3c4scc3    		 1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}urea
    13732 AK3
    DB07362
    ZINC000034602280    		 1 C19 H17 F3 N8 O S InChI=1S/C19H17F3N8OS/c1-
    30-15-14(9-27-30)25-10-26
    -16(15)23-6-5-13-8-24-18(
    32-13)29-17(31)28-12-4-2-
    3-11(7-12)19(20,21)22/h2-
    4,7-10H,5-6H2,1H3,(H,23,2
    5,26)(H2,24,28,29,31);
    UOLCZAFAGDOUFX-UHFFFAOYSA-N    		 Cn1ncc2ncnc(NCCc3sc(NC(=O)Nc4cccc(c4)C(F
    )(F)F)nc3)c12; Cn1c2c(cn1)ncnc2NCCc3cnc(
    s3)NC(=O)Nc4cccc(c4)C(F)(F)F; O=C(Nc1ncc
    (s1)CCNc3ncnc2c3n(nc2)C)Nc4cc(ccc4)C(F)(
    F)F    		 1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
    13733 AK4
    ZINC000058650139    		 1 C19 H17 Cl N8 O3 S InChI=1S/C19H17ClN8O3S/c2
    0-11-2-1-3-12(6-11)26-18(
    31)27-19-22-7-13(32-19)4-
    5-21-17-16-14(23-10-24-17
    )8-25-28(16)9-15(29)30/h1
    -3,6-8,10H,4-5,9H2,(H,29,
    30)(H,21,23,24)(H2,22,26,
    27,31);
    WRGKHKVUWQKICT-UHFFFAOYSA-N    		 O=C(Nc1ncc(s1)CCNc3ncnc2c3n(nc2)CC(=O)O)
    Nc4cccc(Cl)c4; OC(=O)Cn1ncc2ncnc(NCCc3sc
    (NC(=O)Nc4cccc(Cl)c4)nc3)c12; c1cc(cc(c1
    )Cl)NC(=O)Nc2ncc(s2)CCNc3c4c(cnn4CC(=O)O
    )ncn3    		 (7-{[2-(2-{[(3-chlorophenyl)carbamoyl]amino}-1,3-thiazol-5-yl)ethyl]amino}-1H-pyrazolo[4,3-d]pyrimidin-1-yl)acetic acid
    13734 AK5
    ZINC000058660465    		 1 C21 H20 Br N5 O3 S InChI=1S/C21H20BrN5O3S/c1
    -30-16-8-7-13(20(29)26-14
    -5-3-2-4-6-14)11-15(16)27
    -17(28)9-10-31-21-18(22)1
    9(23)24-12-25-21/h2-8,11-
    12H,9-10H2,1H3,(H,26,29)(
    H,27,28)(H2,23,24,25);
    SSEJHILVXYLIBN-UHFFFAOYSA-N    		 COc1ccc(cc1NC(=O)CCSc2ncnc(N)c2Br)C(=O)N
    c3ccccc3; COc1ccc(cc1NC(=O)CCSc2c(c(ncn2
    )N)Br)C(=O)Nc3ccccc3; Brc3c(SCCC(=O)Nc2c
    c(C(=O)Nc1ccccc1)ccc2OC)ncnc3N    		 3-({3-[(6-amino-5-bromopyrimidin-4-yl)sulfanyl]propanoyl}amino)-4-methoxy-N-phenylbenzamide
    13735 AK6
    ZINC000058632130    		 1 C25 H24 N4 O3 S InChI=1S/C25H24N4O3S/c1-3
    2-22-8-7-19(25(31)28-20-5
    -3-2-4-6-20)14-21(22)29-2
    3(30)10-12-33-16-17-13-18
    -9-11-26-24(18)27-15-17/h
    2-9,11,13-15H,10,12,16H2,
    1H3,(H,26,27)(H,28,31)(H,
    29,30);
    NNMDRKWRQGOYCR-UHFFFAOYSA-N    		 COc1ccc(cc1NC(=O)CCSCc2cc3cc[nH]c3nc2)C(
    =O)Nc4ccccc4; COc1ccc(cc1NC(=O)CCSCc2cnc
    3[nH]ccc3c2)C(=O)Nc4ccccc4; O=C(Nc1ccccc
    1)c2cc(c(OC)cc2)NC(=O)CCSCc3cc4c(nc3)ncc
    4    		 4-methoxy-N-phenyl-3-({3-[(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)sulfanyl]propanoyl}amino)benzamide
    13736 AK7
    ZINC000058650141    		 1 C17 H15 Br F3 N7 O S InChI=1S/C17H15BrF3N7OS/c
    18-12-13(22)25-8-26-14(12
    )23-5-4-11-7-24-16(30-11)
    28-15(29)27-10-3-1-2-9(6-
    10)17(19,20)21/h1-3,6-8H,
    4-5H2,(H3,22,23,25,26)(H2
    ,24,27,28,29);
    RLZZNXXMMUZRIT-UHFFFAOYSA-N    		 Nc1ncnc(NCCc2sc(NC(=O)Nc3cccc(c3)C(F)(F)
    F)nc2)c1Br; c1cc(cc(c1)NC(=O)Nc2ncc(s2)C
    CNc3c(c(ncn3)N)Br)C(F)(F)F; O=C(Nc1ncc(s
    1)CCNc2ncnc(N)c2Br)Nc3cccc(c3)C(F)(F)F    		 1-(5-{2-[(6-amino-5-bromopyrimidin-4-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
    13737 AK8
    CHEMBL468612
    ZINC000039187994    		 2 C25 H21 F3 N6 O2 InChI=1S/C25H21F3N6O2/c1-
    15-13-18(33-24(35)32-17-6
    -3-5-16(14-17)25(26,27)28
    )8-9-21(15)36-22-19(7-4-1
    1-30-22)20-10-12-31-23(29
    -2)34-20/h3-14H,1-2H3,(H,
    29,31,34)(H2,32,33,35);
    INFGJUQNPPGDNS-UHFFFAOYSA-N    		 FC(F)(F)c1cc(ccc1)NC(=O)Nc4ccc(Oc3ncccc3
    c2nc(ncc2)NC)c(c4)C; Cc1cc(ccc1Oc2c(cccn
    2)c3ccnc(n3)NC)NC(=O)Nc4cccc(c4)C(F)(F)F
    ; CNc1nccc(n1)c2cccnc2Oc3ccc(NC(=O)Nc4cc
    cc(c4)C(F)(F)F)cc3C    		 1-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
    13738 AKA
    DB01806
    ZINC000098208657    		 1 C40 H51 N O13 InChI=1S/C40H51NO13/c1-7-
    40(48)16-21-13-23-34(37(4
    7)33-22(35(23)45)9-8-10-2
    6(33)43)36(46)32(21)28(17
    -40)52-30-14-24(41(5)6)38
    (19(3)50-30)54-31-15-27(4
    4)39(20(4)51-31)53-29-12-
    11-25(42)18(2)49-29/h8-10
    ,13,18-20,24,27-31,38-39,
    43-44,46,48H,7,11-12,14-1
    7H2,1-6H3/t18-,19+,20+,24
    +,27+,28+,29+,30+,31-,38-
    ,39+,40+/m1/s1;
    OXPCRXLITLBLEY-ZVNFQBCFSA-N    		 CC[C]1(O)C[CH](O[CH]2C[CH]([CH](O[CH]3C[
    CH](O)[CH](O[CH]4CCC(=O)[CH](C)O4)[CH](C
    )O3)[CH](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)c
    ccc7C(=O)c6cc5C1; CC[C@@]1(O)C[C@H](O[C@
    H]2C[C@@H]([C@H](O[C@@H]3C[C@H](O)[C@@H]
    (O[C@H]4CCC(=O)[C@@H](C)O4)[C@H](C)O3)[C
    @H](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C
    (=O)c6cc5C1; O=C2c1cc7c(c(O)c1C(=O)c3c2c
    ccc3O)C(OC6OC(C(OC5OC(C(OC4OC(C(=O)CC4)C
    )C(O)C5)C)C(N(C)C)C6)C)CC(O)(CC)C7; CC[C
    @@]1(Cc2cc3c(c(c2[C@H](C1)O[C@H]4C[C@@H]
    ([C@@H]([C@@H](O4)C)OC5C[C@@H]([C@H]([C@
    @H](O5)C)O[C@H]6CCC(=O)[C@H](O6)C)O)N(C)
    C)O)C(=O)c7c(cccc7O)C3=O)O; CCC1(Cc2cc3c
    (c(c2C(C1)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C)
    OC6CCC(=O)C(O6)C)O)N(C)C)O)C(=O)c7c(cccc
    7O)C3=O)O    		 10-DECARBOXYMETHYLACLACINOMYCIN A (DCMAA);
    10-{4-DIMETHYLAMINO-5-[4-HYDROXY-6-METHYL-5-(6-METHYL-5-OXO-TETRAHYDRO-PYRAN-2-YLOXY)-TETRAHYDRO-PYRANE-2-YLOXY]-6-METH YL-TETRAHYDRO-PYRAN-2-YLOXY}-8-ETHYL-1,8,11-TRIHYDROXY-7,8,9,10-TETRAHYDRO-NAPHTHACENE-5,12-DIONE
    13739 AKB
    DB03915
    ZINC000000901672    		 3 C4 H7 N O3 InChI=1S/C4H7NO3/c1-2(6)3
    (5)4(7)8/h3H,5H2,1H3,(H,7
    ,8)/t3-/m0/s1;
    SAUCHDKDCUROAO-VKHMYHEASA-N    		 CC(=O)[C@@H](C(=O)O)N; CC(=O)C(C(=O)O)N;
    CC(=O)[C@H](N)C(O)=O; CC(=O)[CH](N)C(O)
    =O; O=C(C)C(N)C(=O)O    		 2-AMINO-3-KETOBUTYRIC ACID
    13740 AKC
    DB04623
    ZINC000150339742    		 2 C36 H39 N3 O7 InChI=1S/C36H39N3O7/c1-2-
    44-17-18-45-34(42)38-28(1
    9-23-11-5-3-6-12-23)29(40
    )21-36(20-24-13-7-4-8-14-
    24)33(41)27(22-37-36)30-2
    5-15-9-10-16-26(25)31-32(
    30)46-35(43)39-31/h3-16,2
    2,28-32,37,40H,2,17-21H2,
    1H3,(H,38,42)(H,39,43)/t2
    8-,29-,30+,31+,32-,36-/m0
    /s1;
    CGBRFCVAMLJVEA-ZGURCIGKSA-N    		 CCOCCOC(=O)N[CH](Cc1ccccc1)[CH](O)C[C]2(
    Cc3ccccc3)NC=C([CH]4[CH]5OC(=O)N[CH]5c6c
    cccc46)C2=O; CCOCCOC(=O)N[C@@H](Cc1ccccc
    1)[C@H](C[C@]2(C(=O)C(=CN2)[C@H]3c4ccccc
    4[C@@H]5[C@H]3OC(=O)N5)Cc6ccccc6)O; O=C(
    OCCOCC)NC(Cc1ccccc1)C(O)CC2(NC=C(C2=O)C4
    c3c(cccc3)C5NC(=O)OC45)Cc6ccccc6; CCOCCO
    C(=O)NC(Cc1ccccc1)C(CC2(C(=O)C(=CN2)C3c4
    ccccc4C5C3OC(=O)N5)Cc6ccccc6)O; CCOCCOC(
    =O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]2(Cc3
    ccccc3)NC=C([C@@H]4[C@@H]5OC(=O)N[C@@H]5
    c6ccccc46)C2=O    		 2-ETHOXYETHYL (1S,2S)-3-{(2S)-4-[(3AS,8S,8AR)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D][1,3]OXAZOL-8-YL]-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROPYLCARBAMATE;
    2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL-8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE
    13741 AKD 6 C12 H14 Br N2 O2 InChI=1S/C12H15BrN2O2/c13
    -8-3-4-11(10(6-8)12(16)17
    )15-9-2-1-5-14-7-9/h3-4,6
    ,9,14-15H,1-2,5,7H2,(H,16
    ,17)/p-1/t9-/m0/s1;
    DFYNENBDVWMLFE-VIFPVBQESA-M    		 [O-]C(=O)c1cc(Br)ccc1N[CH]2CCCNC2; [O-]C
    (=O)c2c(NC1CCCNC1)ccc(Br)c2; c1cc(c(cc1B
    r)C(=O)[O-])N[C@H]2CCCNC2; c1cc(c(cc1Br)
    C(=O)[O-])NC2CCCNC2; [O-]C(=O)c1cc(Br)cc
    c1N[C@H]2CCCNC2    		 5-bromo-2-[(3S)-piperidin-3-ylamino]benzoate
    13742 AKE
    CHEMBL49442
    ZINC000003871513    		 2 C22 H28 N4 O4 InChI=1S/C22H28N4O4/c27-1
    3-11-23-7-9-25-17-5-6-18(
    26-10-8-24-12-14-28)20-19
    (17)21(29)15-3-1-2-4-16(1
    5)22(20)30/h1-6,23-28H,7-
    14H2;
    FFGSXKJJVBXWCY-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)NCCNCCO)N
    CCNCCO; OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3cc
    ccc3C(=O)c12; O=C2c1ccccc1C(=O)c3c2c(ccc
    3NCCNCCO)NCCNCCO    		 1,4-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione;
    ametantrone
    13743 AKF 2 C20 H24 F N3 O3 S InChI=1S/C20H24FN3O3S/c1-
    20(2,23-19(26)27-16-10-24
    -7-5-12(16)6-8-24)17-11-2
    8-18(22-17)13-3-4-14(21)1
    5(25)9-13/h3-4,9,11-12,16
    ,25H,5-8,10H2,1-2H3,(H,23
    ,26)/t16-/m1/s1;
    LRJXHGILPIXDQG-MRXNPFEDSA-N    		 CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c3csc(n3)
    c4ccc(F)c(O)c4; O=C(OC1CN2CCC1CC2)NC(C)(
    C)c1csc(n1)c1cc(O)c(F)cc1; CC(C)(NC(=O)O
    [CH]1CN2CCC1CC2)c3csc(n3)c4ccc(F)c(O)c4;
    CC(C)(c1csc(n1)c2ccc(c(c2)O)F)NC(=O)OC3
    CN4CCC3CC4; CC(C)(c1csc(n1)c2ccc(c(c2)O)
    F)NC(=O)O[C@@H]3CN4CCC3CC4    		 (1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluoro-3-hydroxyphenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate
    13744 AKG
    CHEMBL1686
    DB08845
    ZINC000001532519    		 834 C5 H6 O5 InChI=1S/C5H6O5/c6-3(5(9)
    10)1-2-4(7)8/h1-2H2,(H,7,
    8)(H,9,10);
    KPGXRSRHYNQIFN-UHFFFAOYSA-N    		 O=C(O)C(=O)CCC(=O)O; C(CC(=O)O)C(=O)C(=O
    )O; OC(=O)CCC(=O)C(O)=O    		 2-OXOGLUTARIC ACID
    13745 AKH
    ZINC000039593455    		 4 C9 H6 O3 InChI=1S/C9H6O3/c10-9(11)
    7-3-1-2-6-4-5-12-8(6)7/h1
    -5H,(H,10,11);
    QMHILIQFOBNARN-UHFFFAOYSA-N    		 O=C(O)c2cccc1c2occ1; c1cc2ccoc2c(c1)C(=O
    )O; OC(=O)c1cccc2ccoc12    		 1-BENZOFURAN-7-CARBOXYLIC ACID
    13746 AKI
    CHEMBL1173731
    ZINC000053314688    		 1 C33 H27 N5 O2 InChI=1S/C33H27N5O2/c39-3
    3(37-26-14-8-3-9-15-26)38
    -27-18-16-23(17-19-27)20-
    21-34-31-29-28(24-10-4-1-
    5-11-24)30(25-12-6-2-7-13
    -25)40-32(29)36-22-35-31/
    h1-19,22H,20-21H2,(H,34,3
    5,36)(H2,37,38,39);
    SPKHBKVYERIGTO-UHFFFAOYSA-N    		 c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCc5cc
    c(cc5)NC(=O)Nc6ccccc6; O=C(Nc1ccccc1)Nc2
    ccc(cc2)CCNc3ncnc4oc(c(c34)c5ccccc5)c6cc
    ccc6; O=C(Nc1ccccc1)Nc2ccc(CCNc3ncnc4oc(
    c5ccccc5)c(c6ccccc6)c34)cc2    		 1-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
    13747 AKJ
    ZINC000040864223    		 2 C16 H20 F2 O4 InChI=1S/C16H20F2O4/c1-10
    (2)7-13(19)11-3-4-14(22-1
    6(17)18)15(8-11)21-12-5-6
    -20-9-12/h3-4,8,10,12,16H
    ,5-7,9H2,1-2H3/t12-/m0/s1;
    IXURVUHDDXFYDR-LBPRGKRZSA-N    		 CC(C)CC(=O)c1ccc(c(c1)OC2CCOC2)OC(F)F; C
    (F)(F)Oc2c(OC1COCC1)cc(cc2)C(=O)CC(C)C;
    CC(C)CC(=O)c1ccc(OC(F)F)c(O[C@H]2CCOC2)c
    1; CC(C)CC(=O)c1ccc(OC(F)F)c(O[CH]2CCOC2
    )c1; CC(C)CC(=O)c1ccc(c(c1)O[C@H]2CCOC2)
    OC(F)F    		 1-[4-(difluoromethoxy)-3-{[(3S)-oxolan-3-yl]oxy}phenyl]-3-methylbutan-1-one
    13748 AKK 0 C3 H7 N InChI=1S/C3H7N/c1-2-3-4/h
    2-3H,4H2,1H3/b3-2-;
    AMLFJZRZIOZGPW-IHWYPQMZSA-N    		 CC=CN; C\C=C/N; C/C=C\N; C(=C\N)\C (1Z)-prop-1-en-1-amine
    13749 AKL 0 C5 H8 Cl N O3 InChI=1S/C5H8ClNO3/c6-2-4
    (8)3(7)1-5(9)10/h3H,1-2,7
    H2,(H,9,10)/t3-/m0/s1;
    TWRMILSMIZUGQO-VKHMYHEASA-N    		 C(C(C(=O)CCl)N)C(=O)O; N[CH](CC(O)=O)C(=
    O)CCl; N[C@@H](CC(O)=O)C(=O)CCl; O=C(CCl
    )C(N)CC(=O)O; C([C@@H](C(=O)CCl)N)C(=O)O    		 3-AMINO-5-CHLORO-4-OXOPENTANOIC ACID;
    ASPARTIC ACID CHLOROMETHYL KETONE
    13750 AKM
    ZINC000098208659    		 1 C17 H29 N3 O14 P2 InChI=1S/C17H29N3O14P2/c1
    -8-6-20(15(23)19-14(8)22)
    12-4-10(21)11(32-12)7-30-
    35(26,27)34-36(28,29)33-1
    3-5-16(3,18)17(24,25)9(2)
    31-13/h6,9-13,21,24-25H,4
    -5,7,18H2,1-3H3,(H,26,27)
    (H,28,29)(H,19,22,23)/t9-
    ,10+,11-,12-,13-,16+/m1/s
    1;
    GACNZVKWDHTCBB-HHMBNNFFSA-N    		 C[CH]1O[CH](C[C](C)(N)C1(O)O)O[P](O)(=O)
    O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)
    C(=O)NC3=O; CC1C(C(CC(O1)OP(=O)(O)OP(=O)
    (O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)(C)N
    )(O)O; C[C@@H]1C([C@@](C[C@H](O1)OP(=O)(
    O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C
    =C(C(=O)NC3=O)C)O)(C)N)(O)O; O=C1C(=CN(C
    (=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(
    C(O)(O)C(N)(C3)C)C)O)O)C; C[C@H]1O[C@@H]
    (C[C@](C)(N)C1(O)O)O[P](O)(=O)O[P](O)(=O
    )OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)N
    C3=O    		 [(2R,4S,6R)-4-azanyl-4,6-dimethyl-5,5-bis(oxidanyl)oxan-2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate;
    dTDP-3-amino-2,3,6-trideoxy-4-keto-3-methyl-D-glucose (hydrated at C4)
    13751 AKN
    CHEMBL177
    DB00479
    ZINC000008214483    		 6 C22 H43 N5 O13 InChI=1S/C22H43N5O13/c23-
    2-1-8(29)20(36)27-7-3-6(2
    5)18(39-22-16(34)15(33)13
    (31)9(4-24)37-22)17(35)19
    (7)40-21-14(32)11(26)12(3
    0)10(5-28)38-21/h6-19,21-
    22,28-35H,1-5,23-26H2,(H,
    27,36)/t6-,7+,8-,9+,10+,1
    1-,12+,13+,14+,15-,16+,17
    -,18+,19-,21+,22+/m0/s1;
    LKCWBDHBTVXHDL-RMDFUYIESA-N    		 NCC[CH](O)C(=O)N[CH]1C[CH](N)[CH](O[CH]2
    O[CH](CN)[CH](O)[CH](O)[CH]2O)[CH](O)[CH
    ]1O[CH]3O[CH](CO)[CH](O)[CH](N)[CH]3O; C
    1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)C
    O)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N; O=C(
    NC3C(OC1OC(C(O)C(N)C1O)CO)C(O)C(OC2OC(CN
    )C(O)C(O)C2O)C(N)C3)C(O)CCN; C1[C@@H]([C
    @H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)
    O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C
    O)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C
    @H](O3)CN)O)O)O)N; NCC[C@H](O)C(=O)N[C@@
    H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@
    H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H
    ]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O    		 (2S)-N-[(1R,2S,3S,4R,5S)-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-azanyl-2-[(2S,3R,4S,5S ,6R)-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-4-azanyl-2-oxidanyl-butanamide;
    AMIKACIN
    13752 AKO
    CHEMBL4527894    		 2 C23 H26 N2 O3 InChI=1S/C23H26N2O3/c1-15
    -4-6-18-17(13-24-20(18)10
    -15)5-7-21-19-12-23(28-3)
    22(27-2)11-16(19)8-9-25(2
    1)14-26/h4,6,10-14,21,24H
    ,5,7-9H2,1-3H3/t21-/m0/s1;
    OIDQRHGTWLIKKZ-NRFANRHFSA-N    		 Cc1ccc2c(c1)[nH]cc2CC[C@H]3c4cc(c(cc4CCN
    3C=O)OC)OC; c2c1C(N(CCc1cc(c2OC)OC)C=O)C
    Cc3cnc4c3ccc(c4)C; COc1cc2CCN(C=O)[CH](C
    Cc3c[nH]c4cc(C)ccc34)c2cc1OC; COc1cc2CCN
    (C=O)[C@@H](CCc3c[nH]c4cc(C)ccc34)c2cc1O
    C; Cc1ccc2c(c1)[nH]cc2CCC3c4cc(c(cc4CCN3
    C=O)OC)OC    		 (1S)-6,7-dimethoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
    13753 AKP
    ZINC000150342050    		 1 C41 H60 N7 O13 P InChI=1S/C41H60N7O13P/c1-
    6-11-33(41(56,57)40(55)46
    -31(39(53)54)22-27-14-16-
    28(17-15-27)61-62(58,59)6
    0)47-35(49)30(21-26-12-9-
    8-10-13-26)45-38(52)34(25
    (5)7-2)48-36(50)29(20-24(
    3)4)44-37(51)32-23-42-18-
    19-43-32/h6,14-19,23-26,2
    9-31,33-34,56-57H,1,7-13,
    20-22H2,2-5H3,(H,44,51)(H
    ,45,52)(H,46,55)(H,47,49)
    (H,48,50)(H,53,54)(H2,58,
    59,60)/t25-,29-,30-,31-,3
    3-,34-/m0/s1;
    NANINTGNSYDVAR-PBWGIQFFSA-N    		 CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)
    C(=O)N[C@@H](CC=C)C(C(=O)N[C@@H](Cc2ccc(
    cc2)OP(=O)(O)O)C(=O)O)(O)O)NC(=O)[C@H](C
    C(C)C)NC(=O)c3cnccn3; CCC(C)C(C(=O)NC(CC
    1CCCCC1)C(=O)NC(CC=C)C(C(=O)NC(Cc2ccc(cc
    2)OP(=O)(O)O)C(=O)O)(O)O)NC(=O)C(CC(C)C)
    NC(=O)c3cnccn3; CC[CH](C)[CH](NC(=O)[CH]
    (CC(C)C)NC(=O)c1cnccn1)C(=O)N[CH](CC2CCC
    CC2)C(=O)N[CH](CC=C)C(O)(O)C(=O)N[CH](Cc
    3ccc(O[P](O)(O)=O)cc3)C(O)=O; O=C(NC(C(=
    O)NC(C(=O)NC(C(=O)NC(C(O)(O)C(=O)NC(C(=O
    )O)Cc1ccc(OP(=O)(O)O)cc1)C\C=C)CC2CCCCC2
    )C(C)CC)CC(C)C)c3nccnc3; CC[C@H](C)[C@H]
    (NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)
    N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC=C)C(O)
    (O)C(=O)N[C@@H](Cc3ccc(O[P](O)(O)=O)cc3)
    C(O)=O    		 N-(PYRAZIN-2-YLCARBONYL)LEUCYLISOLEUCYL-N~1~-{1-[2-({1-CARBOXY-2-[4-(PHOSPHONOOXY)PHENYL]ETHYL}AMINO)-1,1-DIHYDROXY-2-OXOETHYL]BUT-3-ENYL}-3-CYCLOHEXYLALANINAMIDE
    13754 AKQ
    CHEMBL5195288    		 1 C17 H18 Cl N5 O2 InChI=1S/C17H18ClN5O2/c1-
    9-5-14(22-17-20-7-12(18)8
    -21-17)13-6-11(16(19)25)3
    -4-15(13)23(9)10(2)24/h3-
    4,6-9,14H,5H2,1-2H3,(H2,1
    9,25)(H,20,21,22)/t9-,14+
    /m0/s1;
    KNBYFXZNSOENGW-LKFCYVNXSA-N    		 C[C@H]1C[C@@H](Nc2ncc(Cl)cn2)c3cc(ccc3N1
    C(C)=O)C(N)=O; C[C@H]1C[C@H](c2cc(ccc2N1
    C(=O)C)C(=O)N)Nc3ncc(cn3)Cl; CC1CC(c2cc(
    ccc2N1C(=O)C)C(=O)N)Nc3ncc(cn3)Cl; C[CH]
    1C[CH](Nc2ncc(Cl)cn2)c3cc(ccc3N1C(C)=O)C
    (N)=O    		 (2S,4R)-1-acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide;
    (2S,4R)-4-[(5-chloranylpyrimidin-2-yl)amino]-1-ethanoyl-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
    13755 AKR
    CHEMBL1213529
    DB02579
    ZINC000000895281    		 2 C3 H4 O2 InChI=1S/C3H4O2/c1-2-3(4)
    5/h2H,1H2,(H,4,5);
    NIXOWILDQLNWCW-UHFFFAOYSA-N    		 C=CC(=O)O; OC(=O)C=C; O=C(O)\C=C ACRYLIC ACID
    13756 AKS 1 C12 H21 N O InChI=1S/C12H21NO/c1-3-5-
    7-9-11-13-12(14)10-8-6-4-
    2/h1H,4-11H2,2H3,(H,13,14
    );
    CJZDJNGNVAVPMZ-UHFFFAOYSA-N    		 CCCCCC(=O)NCCCCC#C; C(CCCC(=O)NCCCCC#C)C N-(hex-5-yn-1-yl)hexanamide
    13757 AKT
    DB04131
    ZINC000058661310    		 1 C28 H33 N O8 InChI=1S/C28H33NO8/c1-5-2
    8(35)11-14-9-16-23(27(34)
    22-15(25(16)32)7-6-8-18(2
    2)30)26(33)21(14)19(12-28
    )37-20-10-17(29(3)4)24(31
    )13(2)36-20/h6-9,13,17,19
    -20,24,30-31,33,35H,5,10-
    12H2,1-4H3/t13-,17-,19-,2
    0-,24+,28-/m0/s1;
    BLGDWFJQIHBUJY-NWJGULHDSA-N    		 CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O
    )[C@H](C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)ccc
    c5C(=O)c4cc3C1; CC[C@@]1(Cc2cc3c(c(c2[C@
    H](C1)O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)
    O)N(C)C)O)C(=O)c5c(cccc5O)C3=O)O; O=C2c1
    cc5c(c(O)c1C(=O)c3c2cccc3O)C(OC4OC(C(O)C
    (N(C)C)C4)C)CC(O)(CC)C5; CC[C]1(O)C[CH](
    O[CH]2C[CH]([CH](O)[CH](C)O2)N(C)C)c3c(O
    )c4C(=O)c5c(O)cccc5C(=O)c4cc3C1; CCC1(Cc
    2cc3c(c(c2C(C1)OC4CC(C(C(O4)C)O)N(C)C)O)
    C(=O)c5c(cccc5O)C3=O)O    		 10-DECARBOXYMETHYLACLACINOMYCIN T (DCMAT);
    10-(4-DIMETHYLAMINO-5-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY)-8-ETHYL-1,8,11-TRIHYDROXY-7,8,9,10-TETRAHYDRO-NAPHTHAC ENE-5,12-DIONE
    13758 AKU
    CHEMBL4520636    		 4 C22 H24 N2 O3 InChI=1S/C22H24N2O3/c1-26
    -21-11-15-9-10-24(14-25)2
    0(18(15)12-22(21)27-2)8-7
    -16-13-23-19-6-4-3-5-17(1
    6)19/h3-6,11-14,20,23H,7-
    10H2,1-2H3/t20-/m0/s1;
    PIORUUQSJASDET-FQEVSTJZSA-N    		 COc1cc2c(cc1OC)C(N(CC2)C=O)CCc3c[nH]c4c3
    cccc4; COc1cc2CCN(C=O)[CH](CCc3c[nH]c4cc
    ccc34)c2cc1OC; c2c1C(N(CCc1cc(c2OC)OC)C=
    O)CCc3cnc4c3cccc4; COc1cc2CCN(C=O)[C@@H]
    (CCc3c[nH]c4ccccc34)c2cc1OC; COc1cc2c(cc
    1OC)[C@@H](N(CC2)C=O)CCc3c[nH]c4c3cccc4    		 (1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
    13759 AKV
    DB04624
    ZINC000012504442    		 4 C22 H22 O8 InChI=1S/C22H22O8/c1-3-11
    (23)9-15(25)17-10(8-16(26
    )30-2)7-13-19(21(17)28)22
    (29)18-12(20(13)27)5-4-6-
    14(18)24/h4-7,11,15,23-25
    ,28H,3,8-9H2,1-2H3/t11-,1
    5+/m0/s1;
    SIHNJMGWRHPFAZ-XHDPSFHLSA-N    		 CC[CH](O)C[CH](O)c1c(O)c2C(=O)c3c(O)cccc
    3C(=O)c2cc1CC(=O)OC; CC[C@H](O)C[C@@H](O
    )c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(=O
    )OC; CCC(CC(c1c(cc2c(c1O)C(=O)c3c(cccc3O
    )C2=O)CC(=O)OC)O)O; O=C2c1cccc(O)c1C(=O)
    c3c2cc(c(c3O)C(O)CC(O)CC)CC(=O)OC; CCC(C
    [C@H](c1c(cc2c(c1O)C(=O)c3c(cccc3O)C2=O)
    CC(=O)OC)O)O    		 {3-[(1R,3S)-1,3-DIHYDROXYPENTYL]-4,5,9,10-TETRAHYDROXY-2-ANTHRYL}ACETATE;
    DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME)
    13760 AKW 2 C21 H30 N10 O16 P3 S2 InChI=1S/C21H29N10O16P3S2
    /c1-29-5-31(15-9(29)17(37
    )28-21(23)26-15)19-13(35)
    11(33)7(45-19)3-52-50(42,
    43)47-48(38,39)46-49(40,4
    1)51-2-6-10(32)12(34)18(4
    4-6)30-4-24-8-14(30)25-20
    (22)27-16(8)36/h4-7,10-13
    ,18-19,32-35H,2-3H2,1H3,(
    H8-,22,23,25,26,27,28,36,
    37,38,39,40,41,42,43)/p+1
    /t6?,7-,10?,11-,12?,13-,1
    8?,19-/m1/s1;
    YZDSTSNLJBCGKH-KVTZQEPKSA-O    		 C[n+]1cn([C@@H]2O[C@H](CS[P](O)(=O)O[P](
    O)(=O)O[P](O)(=O)SCC3OC(C(O)C3O)n4cnc5C(
    =O)NC(=Nc45)N)[C@@H](O)[C@H]2O)c6NC(=NC(
    =O)c16)N; C[n+]1cn(c2c1C(=O)N=C(N2)N)C3C
    (C(C(O3)CSP(=O)(O)OP(=O)(O)OP(=O)(O)SCC4
    C(C(C(O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O; C[
    n+]1cn(c2c1C(=O)N=C(N2)N)[C@H]3[C@@H]([C
    @@H]([C@H](O3)CSP(=O)(O)OP(=O)(O)OP(=O)(
    O)SCC4[C@@H]([C@@H](C(O4)n5cnc6c5N=C(NC6
    =O)N)O)O)O)O; C[n+]1cn([CH]2O[CH](CS[P](
    O)(=O)O[P](O)(=O)O[P](O)(=O)SCC3OC(C(O)C
    3O)n4cnc5C(=O)NC(=Nc45)N)[CH](O)[CH]2O)c
    6NC(=NC(=O)c16)N    		 [(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-3~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(3~{R},4~{S})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-phosphinic acid
    13761 AKX
    ZINC000584905486    		 2 C39 H52 O3 InChI=1S/C39H52O3/c1-28(1
    2-10-23-39(42,26-30-13-6-
    4-7-14-30)27-31-15-8-5-9-
    16-31)34-20-21-35-33(17-1
    1-22-38(34,35)3)19-18-32-
    24-36(40)29(2)37(41)25-32
    /h4-9,13-16,18-19,28,34-3
    7,40-42H,2,10-12,17,20-27
    H2,1,3H3/b33-19+/t28-,34-
    ,35+,36-,37-,38-/m1/s1;
    RRDOSUMZWOEOPZ-BYWDIONYSA-N    		 C[C@H](CCCC(Cc1ccccc1)(Cc2ccccc2)O)[C@H]
    3CC[C@@H]\4[C@@]3(CCC/C4=C\C=C5C[C@H](C(
    =C)[C@@H](C5)O)O)C; C[C@H](CCCC(O)(Cc1cc
    ccc1)Cc2ccccc2)[C@H]3CC[C@H]4C(/CCC[C@]3
    4C)=C/C=C5\C[C@@H](O)C(=C)[C@H](O)C5; C[
    CH](CCCC(O)(Cc1ccccc1)Cc2ccccc2)[CH]3CC[
    CH]4C(CCC[C]34C)=CC=C5C[CH](O)C(=C)[CH](
    O)C5; CC(CCCC(Cc1ccccc1)(Cc2ccccc2)O)C3C
    CC4C3(CCCC4=CC=C5CC(C(=C)C(C5)O)O)C    		 (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-oxidanyl-7-phenyl-6-(phenylmethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol;
    2-methylidene-26,27-diphenyl-19-nor-1,25-dihydroxy vitamin D3
    13762 AKY
    ZINC000098208660    		 1 C42 H53 N O15 InChI=1S/C42H53NO15/c1-8-
    42(51)17-28(33-22(35(42)4
    1(50)52-7)14-23-34(38(33)
    49)37(48)32-21(36(23)47)1
    0-9-11-26(32)45)56-30-15-
    24(43(5)6)39(19(3)54-30)5
    8-31-16-27(46)40(20(4)55-
    31)57-29-13-12-25(44)18(2
    )53-29/h9-11,14,18-20,24,
    27-31,35,39-40,45-46,49,5
    1H,8,12-13,15-17H2,1-7H3/
    t18-,19+,20+,24-,27+,28-,
    29+,30-,31+,35-,39+,40-,4
    2+/m0/s1;
    USZYSDMBJDPRIF-JAFKFOJZSA-N    		 CC[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(cc
    cc4O)C3=O)[C@H]1C(=O)OC)O[C@H]5C[C@@H]([
    C@@H]([C@H](O5)C)O[C@@H]6C[C@H]([C@H]([C
    @H](O6)C)O[C@@H]7CCC(=O)[C@@H](O7)C)O)N(
    C)C)O; CC[C]1(O)C[CH](O[CH]2C[CH]([CH](O
    [CH]3C[CH](O)[CH](O[CH]4CCC(=O)[CH](C)O4
    )[CH](C)O3)[CH](C)O2)N(C)C)c5c(O)c6C(=O)
    c7c(O)cccc7C(=O)c6cc5[CH]1C(=O)OC; O=C2c
    1cc7c(c(O)c1C(=O)c3c2cccc3O)C(OC6OC(C(OC
    5OC(C(OC4OC(C(=O)CC4)C)C(O)C5)C)C(N(C)C)
    C6)C)CC(O)(CC)C7C(=O)OC; CCC1(CC(c2c(cc3
    c(c2O)C(=O)c4c(cccc4O)C3=O)C1C(=O)OC)OC5
    CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O
    7)C)O)N(C)C)O; CC[C@@]1(O)C[C@H](O[C@H]2
    C[C@@H]([C@H](O[C@@H]3C[C@@H](O)[C@@H](O
    [C@@H]4CCC(=O)[C@H](C)O4)[C@@H](C)O3)[C@
    @H](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C
    (=O)c6cc5[C@H]1C(=O)OC    		 METHYL (2S,4R)-2-ETHYL-2,5,7-TRIHYDROXY-6,11-DIOXO-4-{[2,3,6-TRIDEOXY-4-O-{2,6-DIDEOXY-4-O-[(2S,6S)-6-METHYL-5-OXOTETRAHYDRO-2H -PYRAN-2-YL]-ALPHA-D-LYXO-HEXOPYRANOSYL}-3-(DIMETHYLAMINO)-D-RIBO-HEXOPYRANOSYL]OXY}-1,2,3,4,6,11-HEXAHYDROTETRACENE-1-C ARBOXYLATE;
    ACLACINOMYCIN Y
    13763 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
    13764 AL
    DB14519    		 2 Al InChI=1S/Al/q+3;
    REDXJYDRNCIFBQ-UHFFFAOYSA-N    		 [Al+3] ALUMINUM ION
    13765 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
    13766 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
    13767 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
    13768 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
    13769 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
    13770 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
    13771 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
    13772 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
    13773 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
    13774 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
    13775 ALA
    CHEMBL279597
    DB00160
    ZINC000004658553    		 242 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
    13776 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
    13777 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
    13778 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
    13779 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
    13780 ALF
    DB04444    		 465 Al F4 InChI=1S/Al.4FH/h;4*1H/q+
    3;;;;/p-4;
    UYOMQIYKOOHAMK-UHFFFAOYSA-J    		 F[Al-](F)(F)F TETRAFLUOROALUMINATE ION
    13781 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
    13782 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
    13783 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
    13784 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
    13785 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
    13786 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
    13787 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
    13788 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
    13789 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
    13790 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
    13791 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
    13792 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
    13793 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
    13794 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
    13795 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
    13796 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
    13797 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
    13798 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
    13799 ALY
    CHEMBL1230958
    ZINC000001529433    		 10 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
    13800 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
    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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