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

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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    18401 AFB
    CHEMBL19980
    DB07348
    ZINC000012371944    		 7 C16 H24 O4 InChI=1S/C16H24O4/c1-11-5
    -3-2-4-6-12-9-13(17)10-14
    (12)15(18)7-8-16(19)20-11
    /h4,6-8,11-15,17-18H,2-3,
    5,9-10H2,1H3/b6-4+,8-7+/t
    11-,12+,13-,14+,15+/m0/s1;
    KQNZDYYTLMIZCT-KQPMLPITSA-N    		 CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O; C[C@H
    ]1CCC\C=C\[C@@H]2C[C@@H](C[C@H]2[C@@H](\
    C=C\C(=O)O1)O)O; C[CH]1CCCC=C[CH]2C[CH](
    O)C[CH]2[CH](O)C=CC(=O)O1; C[C@H]1CCC/C=
    C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(
    =O)O1; O=C1OC(CCCC=CC2C(C(O)C=C1)CC(O)C2
    )C    		 1,6,7,8,9,11A,12,13,14,14A-DECAHYDRO-1,13-DIHYDROXY-6-METHYL-4H-CYCLOPENT[F]OXACYCLOTRIDECIN-4-ONE;
    BREFELDIN A
    18402 AFC
    ZINC000098208647    		 0 C15 H31 N O2 InChI=1S/C15H31NO2/c1-3-1
    3(2)10-8-6-4-5-7-9-11-14(
    16)12-15(17)18/h13-14H,3-
    12,16H2,1-2H3,(H,17,18)/t
    13-,14-/m1/s1;
    HBVNJKJYXNNKPM-ZIAGYGMSSA-N    		 CCC(C)CCCCCCCCC(CC(=O)O)N; O=C(O)CC(N)CC
    CCCCCCC(C)CC; CC[C@@H](C)CCCCCCCC[C@H](C
    C(=O)O)N; CC[CH](C)CCCCCCCC[CH](N)CC(O)=
    O; CC[C@@H](C)CCCCCCCC[C@@H](N)CC(O)=O    		 (3R,12R)-3-amino-12-methyltetradecanoic acid
    18403 AFD
    ZINC000004095660    		 3 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    11H,1H2/t2-,3-,4-,5-,6+/m
    1/s1;
    WQZGKKKJIJFFOK-UKFBFLRUSA-N    		 C(C1C(C(C(C(O1)O)O)O)O)O; C([C@@H]1[C@H]
    ([C@H]([C@H]([C@H](O1)O)O)O)O)O; OC[CH]1
    O[CH](O)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[
    C@H](O)[C@H](O)[C@H](O)[C@@H]1O; C1(O)OC
    (C(C(C1O)O)O)CO    		 alpha-D-allopyranose;
    alpha-D-allose;
    D-allose;
    allose
    18404 AFE
    CHEMBL240528
    ZINC000015657732    		 1 C21 H20 O10 InChI=1S/C21H20O10/c1-8-1
    5(25)17(27)18(28)21(29-8)
    31-20-16(26)14-12(24)6-11
    (23)7-13(14)30-19(20)9-2-
    4-10(22)5-3-9/h2-8,15,17-
    18,21-25,27-28H,1H3/t8-,1
    5-,17+,18+,21-/m0/s1;
    SOSLMHZOJATCCP-AEIZVZFYSA-N    		 C[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4
    ccc(O)cc4)[CH](O)[CH](O)[CH]1O; C[C@H]1[
    C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(Oc3cc(
    cc(c3C2=O)O)O)c4ccc(cc4)O)O)O)O; O=C2C(O
    C1OC(C(O)C(O)C1O)C)=C(Oc3cc(O)cc(O)c23)c
    4ccc(O)cc4; CC1C(C(C(C(O1)OC2=C(Oc3cc(cc
    (c3C2=O)O)O)c4ccc(cc4)O)O)O)O; C[C@@H]1O
    [C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O
    )cc4)[C@H](O)[C@H](O)[C@H]1O    		 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside;
    afzelin;
    kaempherol 3-O-alpha-rhamnoside
    18405 AFF
    CHEMBL311469
    ZINC000000154557    		 0 C15 H13 N O InChI=1S/C15H13NO/c1-10(1
    7)16-13-6-7-15-12(9-13)8-
    11-4-2-3-5-14(11)15/h2-7,
    9H,8H2,1H3,(H,16,17);
    CZIHNRWJTSTCEX-UHFFFAOYSA-N    		 CC(=O)Nc1ccc-2c(c1)Cc3c2cccc3; CC(=O)Nc1
    ccc2c(Cc3ccccc23)c1; O=C(Nc3ccc2c1ccccc1
    Cc2c3)C    		 2-ACETYLAMINOFLUORENE-3-YL
    18406 AFG 0 C23 H23 N6 O7 P InChI=1S/C23H23N6O7P/c24-
    22-27-20-19(21(31)28-22)2
    6-23(29(20)18-9-16(30)17(
    36-18)10-35-37(32,33)34)2
    5-13-5-6-15-12(8-13)7-11-
    3-1-2-4-14(11)15/h1-6,8,1
    6-18,30H,7,9-10H2,(H,25,2
    6)(H2,32,33,34)(H3,24,27,
    28,31);
    FAMJCWJWMDNVLX-UHFFFAOYSA-N    		 c1ccc-2c(c1)Cc3c2ccc(c3)Nc4nc5c(n4C6CC(C
    (O6)COP(=O)(O)O)O)N=C(NC5=O)N; NC1=Nc2n(
    C3CC(O)C(CO[P](O)(O)=O)O3)c(Nc4ccc5c(Cc6
    ccccc56)c4)nc2C(=O)N1    		 N-(5'-PHOSPHO-2'-DEOXYGUANOSIN-8-YL)-2-AMINOFLUORENE
    18407 AFH
    ZINC000033880519    		 2 C17 H26 F N5 O15 P2 InChI=1S/C17H26FN5O15P2/c
    18-7-10(27)11(28)13(5(25)
    1-24)36-17(7)37-40(32,33)
    38-39(30,31)34-2-6-9(26)1
    2(29)16(35-6)23-4-22-8-14
    (19)20-3-21-15(8)23/h3-7,
    9-13,16-17,24-29H,1-2H2,(
    H,30,31)(H,32,33)(H2,19,2
    0,21)/t5-,6+,7+,9+,10+,11
    -,12+,13+,16+,17-/m0/s1;
    SUPCMUQXGKOKIM-FJBXLJLUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OC4C(C(C(C(O4)C(CO)O)O)O)F)O)O)N
    ; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](
    O)(=O)O[P@](O)(=O)O[C@@H]4O[C@H]([C@@H](
    O)CO)[C@@H](O)[C@H](O)[C@H]4F)[C@@H](O)[
    C@H]3O; O=P(OC1OC(C(O)C(O)C1F)C(O)CO)(O)
    OP(=O)(O)OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O
    ; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H](
    [C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[C@H
    ]4[C@@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)
    O)O)O)F)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH
    ](CO[P](O)(=O)O[P](O)(=O)O[CH]4O[CH]([CH
    ](O)CO)[CH](O)[CH](O)[CH]4F)[CH](O)[CH]3
    O    		 ADENOSINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO HEPTOSE;
    [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2S,3R,4S,5S,6R)-6-[(1S)-1,2-DIHYDROXYETHYL]-3-FLUORO-4,5-DIHYDROXYTETRAHYDRO-2H-PYRAN-2-YL DIHYDROGEN DIPHOSPHATE
    18408 AFI 4 C22 H19 Cl O3 InChI=1S/C22H19ClO3/c23-1
    6-11-9-14(10-12-16)13-5-7
    -15(8-6-13)19-20(24)17-3-
    1-2-4-18(17)21(25)22(19)2
    6/h1-4,9-13,25-26H,5-8H2/
    t13-;
    HKIDMHSZRQSXJE-RNMGOYHCSA-N    		 c1ccc2c(c1)C(=C(C(=C3CCC(CC3)c4ccc(cc4)C
    l)C2=O)O)O; OC1=C(O)[C](=[C@@]2CC[CH](CC
    2)c3ccc(Cl)cc3)C(=O)c4ccccc14; OC1=C(O)[
    C](=[C]2CC[CH](CC2)c3ccc(Cl)cc3)C(=O)c4c
    cccc14; O=C3c4ccccc4C(O)=C(O)\C3=C2/CCC(
    c1ccc(Cl)cc1)CC2    		 2-[4-(4-CHLOROPHENYL)CYCLOHEXYLIDENE]-3,4-DIHYDROXY-1(2H)-NAPHTHALENONE
    18409 AFJ
    CHEMBL461606
    ZINC000039145436    		 6 C25 H49 N3 O4 S InChI=1S/C25H49N3O4S/c1-8
    -9-13-26-24(31)19(6)16-22
    (29)21(15-18(4)5)28-25(32
    )20(12-14-33-7)27-23(30)1
    1-10-17(2)3/h17-22,29H,8-
    16H2,1-7H3,(H,26,31)(H,27
    ,30)(H,28,32)/t19-,20+,21
    +,22+/m1/s1;
    XTRMRNMVFXWTCC-MLNNCEHLSA-N    		 CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)
    NC(=O)[C@H](CCSC)NC(=O)CCC(C)C; CCCCNC(=
    O)C(C)CC(C(CC(C)C)NC(=O)C(CCSC)NC(=O)CCC
    (C)C)O; CCCCNC(=O)[C@H](C)C[C@@H]([C@H](
    CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C)O;
    CCCCNC(=O)[CH](C)C[CH](O)[CH](CC(C)C)NC
    (=O)[CH](CCSC)NC(=O)CCC(C)C; O=C(NC(C(=O
    )NC(CC(C)C)C(O)CC(C(=O)NCCCC)C)CCSC)CCC(
    C)C    		 (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide;
    (2R,4S,5S)-4-Hydroxy-2,7-dimethyl-5-[(S)-2-(4-methyl-pentanoylamino)-4-methylsulfanyl-butyrylamino]-octanoic acid butylamide
    18410 AFK 1 C15 H16 Cl N O InChI=1S/C15H16ClNO/c1-10
    -3-6-15(18-2)13(7-10)12-5
    -4-11(9-17)8-14(12)16/h3-
    8H,9,17H2,1-2H3;
    FAUPJNHBQZGWOE-UHFFFAOYSA-N    		 COc1ccc(C)cc1c2ccc(CN)cc2Cl; Cc1ccc(c(c1
    )c2ccc(cc2Cl)CN)OC    		 [3-chloranyl-4-(2-methoxy-5-methyl-phenyl)phenyl]methanamine
    18411 AFL
    CHEMBL1230861
    DB03283    		 0 C6 H12 O5 InChI=1/C6H12O5/c1-2-3(7)
    4(8)5(9)6(10)11-2/h2-10H,
    1H3/t2-,3+,4+,5-,6?/m0/s1;
    SHZGCJCMOBCMKK-DHVFOXMCBB    		 C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O
    )O; OC1C(O)C(OC(O)C1O)C; C[C@@H]1O[C@H](
    O)[C@@H](O)[C@H](O)[C@@H]1O; CC1C(C(C(C(
    O1)O)O)O)O; C[CH]1O[CH](O)[CH](O)[CH](O)
    [CH]1O    		 ALPHA-L-FUCOSE
    18412 AFM 1 C24 H25 F N6 O2 InChI=1S/C24H25FN6O2/c25-
    22-3-1-15(10-21(22)24(32)
    27-13-18-5-8-28-30-18)20-
    6-7-26-11-17(20)14-33-19-
    2-4-23-16(9-19)12-29-31-2
    3/h1-5,8-10,12,17,20,26H,
    6-7,11,13-14H2,(H,27,32)(
    H,28,30)(H,29,31)/t17-,20
    -/m0/s1;
    WQIAYJIICYWVKJ-PXNSSMCTSA-N    		 c1cc(c(cc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)
    cn[nH]4)C(=O)NCc5cc[nH]n5)F; c1cc(c(cc1C
    2CCNCC2COc3ccc4c(c3)cn[nH]4)C(=O)NCc5cc[
    nH]n5)F; Fc1ccc(cc1C(=O)NCc2cc[nH]n2)[C@
    @H]3CCNC[C@H]3COc4ccc5[nH]ncc5c4; c4(OCC
    1C(CCNC1)c2ccc(c(c2)C(NCc3nncc3)=O)F)cc5
    c(cc4)nnc5; Fc1ccc(cc1C(=O)NCc2cc[nH]n2)
    [CH]3CCNC[CH]3COc4ccc5[nH]ncc5c4    		 2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(1H-pyrazol-3-yl)methyl]benzamide
    18413 AFN
    ZINC000033821191    		 2 C17 H14 O7 InChI=1S/C17H14O7/c1-21-9
    -4-10-14(13-8(19)5-22-17(
    13)23-10)15-12(9)6-2-3-7(
    18)11(6)16(20)24-15/h4,8,
    13,17,19H,2-3,5H2,1H3/t8-
    ,13-,17+/m0/s1;
    GACWFTLPANAFAK-GVLSTKRJSA-N    		 O=C5C=4C(=O)Oc3c1c(OC2OCC(O)C12)cc(OC)c3
    C=4CC5; COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)
    O3)C5C(COC5O2)O; COc1cc2O[CH]3OC[CH](O)[
    CH]3c2c4OC(=O)C5=C(CCC5=O)c14; COc1cc2O[
    C@H]3OC[C@H](O)[C@H]3c2c4OC(=O)C5=C(CCC5
    =O)c14; COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)
    O3)[C@@H]5[C@H](CO[C@@H]5O2)O    		 8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1
    18414 AFO
    ZINC000058650021    		 1 C13 H26 O5 InChI=1S/C13H26O5/c1-2-3-
    4-5-6-7-8-17-13-12(16)11(
    15)10(9-14)18-13/h10-16H,
    2-9H2,1H3/t10-,11-,12+,13
    +/m1/s1;
    DULPXMOVQIYGDB-NDBYEHHHSA-N    		 CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]
    1O; CCCCCCCCOC1C(C(C(O1)CO)O)O; CCCCCCCC
    O[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O; O(
    CCCCCCCC)C1OC(C(O)C1O)CO; CCCCCCCCO[CH]1
    O[CH](CO)[CH](O)[CH]1O    		 octyl alpha-D-arabinofuranoside;
    octyl alpha-D-arabinoside;
    octyl D-arabinoside;
    octyl arabinoside
    18415 AFP
    CHEMBL1089962
    ZINC000003869916    		 3 C6 H14 O12 P2 InChI=1S/C6H14O12P2/c7-4-
    3(1-16-19(10,11)12)18-6(9
    ,5(4)8)2-17-20(13,14)15/h
    3-5,7-9H,1-2H2,(H2,10,11,
    12)(H2,13,14,15)/t3-,4-,5
    +,6+/m1/s1;
    RNBGYGVWRKECFJ-ZXXMMSQZSA-N    		 C([C@@H]1[C@H]([C@@H]([C@@](O1)(COP(=O)(
    O)O)O)O)O)OP(=O)(O)O; O[CH]1[CH](O)[C](O
    )(CO[P](O)(O)=O)O[CH]1CO[P](O)(O)=O; O=P
    (O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O; C(C
    1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O;
    O[C@H]1[C@H](O)[C@](O)(CO[P](O)(O)=O)O[
    C@@H]1CO[P](O)(O)=O    		 1,6-di-O-phosphono-alpha-D-fructofuranose;
    ALPHA FRUCTOSE 1,6-DIPHOSPHATE;
    1,6-di-O-phosphono-alpha-D-fructose;
    1,6-di-O-phosphono-D-fructose;
    1,6-di-O-phosphono-fructose
    18416 AFQ
    ZINC000058638975    		 2 C18 H25 N7 O InChI=1S/C18H25N7O/c1-20-
    18-22-13-8-12-14(23-17(19
    )25-16(12)26)11(15(13)24-
    18)6-7-21-9-10-4-2-3-5-10
    /h8,10,21H,2-7,9H2,1H3,(H
    2,20,22,24)(H3,19,23,25,2
    6);
    OTRZFAIJJHPZSL-UHFFFAOYSA-N    		 CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCC4CCCC4)c
    2n1)N; O=C1c3c(N=C(N1)N)c(c2nc(NC)nc2c3)
    CCNCC4CCCC4; CNc1[nH]c2cc3c(c(c2n1)CCNCC
    4CCCC4)N=C(NC3=O)N    		 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    18417 AFR
    ZINC000095921361    		 1 C6 H9 F O5 InChI=1S/C6H9FO5/c7-6(2-8
    )5(11)4(10)3(9)1-12-6/h4-
    5,8,10-11H,1-2H2/t4-,5+,6
    -/m1/s1;
    VCJAHEOIRFFLTQ-NGJCXOISSA-N    		 O=C1C(O)C(O)C(F)(OC1)CO; C1C(=O)C(C(C(O1
    )(CO)F)O)O; OC[C@@]1(F)OCC(=O)[C@@H](O)[
    C@@H]1O; C1C(=O)[C@H]([C@@H]([C@](O1)(CO
    )F)O)O; OC[C]1(F)OCC(=O)[CH](O)[CH]1O    		 alpha-D-threo-hexo-2,5-diulo-5,1-pyranosyl fluoride;
    2-OXO-1,2,DIDEOXY-5F-D-GLUCOPYRANOSE;
    alpha-D-threo-hexo-2,5-diulo-5,1-syl fluoride;
    D-threo-hexo-2,5-diulo-5,1-syl fluoride;
    threo-hexo-2,5-diulo-5,1-syl fluoride
    18418 AFS
    CHEMBL3989665
    DB19535
    ZINC000036387834    		 3 C5 H13 N2 O4 P InChI=1S/C5H13N2O4P/c1-3(
    6)5(8)7-4(2)12(9,10)11/h3
    -4H,6H2,1-2H3,(H,7,8)(H2,
    9,10,11)/t3-,4+/m0/s1;
    BHAYDBSYOBONRV-IUYQGCFVSA-N    		 C[C@H](N)C(=O)N[C@@H](C)[P](O)(O)=O; C[C
    @@H](C(=O)N[C@@H](C)P(=O)(O)O)N; O=C(NC(
    C)P(=O)(O)O)C(N)C; CC(C(=O)NC(C)P(=O)(O)
    O)N; C[CH](N)C(=O)N[CH](C)[P](O)(O)=O    		 N-[(1R)-1-phosphonoethyl]-L-alaninamide;
    Alafosfalin
    18419 AFT
    CHEMBL1697694
    ZINC000000402671    		 2 C17 H12 O6 InChI=1S/C17H12O6/c1-20-1
    0-6-11-14(8-4-5-21-17(8)2
    2-11)15-13(10)7-2-3-9(18)
    12(7)16(19)23-15/h4-6,8,1
    7H,2-3H2,1H3/t8-,17+/m0/s
    1;
    OQIQSTLJSLGHID-WNWIJWBNSA-N    		 COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@H
    ]5C=CO[C@@H]5O2; COc1cc2O[C@H]3OC=C[C@H]
    3c2c4OC(=O)C5=C(CCC5=O)c14; COc1cc2c(c3c
    1C4=C(C(=O)CC4)C(=O)O3)C5C=COC5O2; COc1c
    c2O[CH]3OC=C[CH]3c2c4OC(=O)C5=C(CCC5=O)c
    14; O=C5C=4C(=O)Oc3c1c(OC2OC=CC12)cc(OC)
    c3C=4CC5    		 AFLATOXIN B1
    18420 AFU
    CHEMBL4471416    		 4 C21 H22 N6 O InChI=1S/C21H22N6O/c22-20
    -19(21(28)26-17-4-6-23-7-
    5-17)13-16(14-25-20)15-2-
    1-3-18(12-15)27-10-8-24-9
    -11-27/h1-7,12-14,24H,8-1
    1H2,(H2,22,25)(H,23,26,28
    );
    YDMJAALVMGFGRY-UHFFFAOYSA-N    		 c1cc(ccn1)NC(=O)c2c(N)ncc(c2)c3cccc(c3)N
    4CCNCC4; c1cc(cc(c1)N2CCNCC2)c3cc(c(nc3)
    N)C(=O)Nc4ccncc4; Nc1ncc(cc1C(=O)Nc2ccnc
    c2)c3cccc(c3)N4CCNCC4    		 2-amino-5-[3-(piperazin-1-yl)phenyl]-N-(pyridin-4-yl)pyridine-3-carboxamide
    18421 AFV 1 C26 H26 F N5 O2 InChI=1S/C26H26FN5O2/c27-
    24-6-4-17(12-23(24)26(33)
    30-15-20-3-1-2-9-29-20)22
    -8-10-28-13-19(22)16-34-2
    1-5-7-25-18(11-21)14-31-3
    2-25/h1-7,9,11-12,14,19,2
    2,28H,8,10,13,15-16H2,(H,
    30,33)(H,31,32)/t19-,22-/
    m0/s1;
    QPWJXBKNAUGRGE-UGKGYDQZSA-N    		 c1ccnc(c1)CNC(=O)c2cc(ccc2F)C3CCNCC3COc4
    ccc5c(c4)cn[nH]5; c1ccnc(c1)CNC(=O)c2cc(
    ccc2F)[C@@H]3CCNC[C@H]3COc4ccc5c(c4)cn[n
    H]5; Fc1ccc(cc1C(=O)NCc2ccccn2)[C@@H]3CC
    NC[C@H]3COc4ccc5[nH]ncc5c4; Fc1ccc(cc1C(
    =O)NCc2ccccn2)[CH]3CCNC[CH]3COc4ccc5[nH]
    ncc5c4; c1(c(cc(cc1)C4C(COc3cc2c(nnc2)cc
    3)CNCC4)C(=O)NCc5ncccc5)F    		 2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(pyridin-2-yl)methyl]benzamide
    18422 AFW 1 C15 H13 Cl F3 N O InChI=1S/C15H13ClF3NO/c1-
    21-14-5-3-10(15(17,18)19)
    7-12(14)11-4-2-9(8-20)6-1
    3(11)16/h2-7H,8,20H2,1H3;
    VOTNOJWYNLDIBK-UHFFFAOYSA-N    		 COc1ccc(cc1c2ccc(cc2Cl)CN)C(F)(F)F; COc1
    ccc(cc1c2ccc(CN)cc2Cl)C(F)(F)F    		 [3-chloranyl-4-[2-methoxy-5-(trifluoromethyl)phenyl]phenyl]methanamine
    18423 AFX
    ZINC000066166914    		 4 C11 H10 F N5 O3 InChI=1S/C11H10FN5O3/c12-
    5-4(1-18)8(19)9(20)7(5)17
    -3-16-6-10(13)14-2-15-11(
    6)17/h2-3,7,9,18,20H,1H2,
    (H2,13,14,15)/t7-,9+/m1/s
    1;
    DMGPQGOOCCLGOU-APPZFPTMSA-N    		 FC1=C(C(=O)C(O)C1n2c3ncnc(c3nc2)N)CO; Nc
    1ncnc2n(cnc12)[CH]3[CH](O)C(=O)C(=C3F)CO
    ; c1nc(c2c(n1)n(cn2)C3C(C(=O)C(=C3F)CO)O
    )N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C(=O)
    C(=C3F)CO)O)N; Nc1ncnc2n(cnc12)[C@H]3[C@
    H](O)C(=O)C(=C3F)CO    		 (4S,5S)-4-(6-amino-9H-purin-9-yl)-3-fluoro-5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one
    18424 AFY 2 C16 H29 N2 O10 P S InChI=1S/C16H29N2O10PS/c1
    -15(2,8-28-29(24,25)26)13
    (22)14(23)18-4-3-11(19)17
    -5-6-30-16(7-12(20)21)9-2
    7-10-16/h13,22H,3-10H2,1-
    2H3,(H,17,19)(H,18,23)(H,
    20,21)(H2,24,25,26)/t13-/
    m0/s1;
    WYVQKYVITQEIME-ZDUSSCGKSA-N    		 CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=
    O)NCCSC1(COC1)CC(O)=O; CC(C)(COP(=O)(O)O
    )C(C(=O)NCCC(=O)NCCSC1(COC1)CC(=O)O)O; C
    C(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS
    C1(COC1)CC(=O)O)O; C(SC1(CC(O)=O)COC1)CN
    C(CCNC(C(C(C)(C)COP(O)(O)=O)O)=O)=O; CC(
    C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCC
    SC1(COC1)CC(O)=O    		 (3-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}oxetan-3-yl)acetic acid
    18425 AFZ
    CHEMBL480523
    ZINC000006536320    		 0 C18 H16 N4 O InChI=1S/C18H16N4O/c19-17
    (20)13-5-1-11(2-6-13)15-9
    -16(23-10-15)12-3-7-14(8-
    4-12)18(21)22/h1-10H,(H3,
    19,20)(H3,21,22);
    FUKWHJZCIGIYGP-UHFFFAOYSA-N    		 NC(=N)c1ccc(cc1)c2occ(c2)c3ccc(cc3)C(N)=
    N; [N@H]=C(N)c3ccc(c2occ(c1ccc(C(=[N@H])
    N)cc1)c2)cc3; [H]N=C(c1ccc(cc1)c2cc(oc2)
    c3ccc(cc3)C(=N[H])N)N; [H]/N=C(\c1ccc(cc
    1)c2cc(oc2)c3ccc(cc3)/C(=N\[H])/N)/N    		 2,4-BIS(4-AMIDINOPHENYL)FURAN
    18426 AG
    CHEMBL1230866
    DB14521    		 80 Ag InChI=1S/Ag/q+1;
    FOIXSVOLVBLSDH-UHFFFAOYSA-N    		 [Ag+] SILVER ION
    18427 AG0
    CHEMBL490672
    DB11878    		 1 C29 H37 N5 O3 InChI=1S/C29H37N5O3/c1-5-
    22-14-20(15-23(6-2)31-22)
    11-12-29(21-9-7-8-10-21)1
    7-25(35)24(27(36)37-29)16
    -26-32-28-30-18(3)13-19(4
    )34(28)33-26/h13-15,21,35
    H,5-12,16-17H2,1-4H3/t29-
    /m1/s1;
    SLVAPEZTBDBAPI-GDLZYMKVSA-N    		 CCc1cc(cc(n1)CC)CCC2(CC(=C(C(=O)O2)Cc3nc
    4nc(cc(n4n3)C)C)O)C5CCCC5; CCc1cc(CC[C@@
    ]2(CC(=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)O)
    C5CCCC5)cc(CC)n1; CCc1cc(cc(n1)CC)CC[C@@
    ]2(CC(=C(C(=O)O2)Cc3nc4nc(cc(n4n3)C)C)O)
    C5CCCC5; CCc1cc(CC[C]2(CC(=C(Cc3nn4c(C)c
    c(C)nc4n3)C(=O)O2)O)C5CCCC5)cc(CC)n1; O=
    C2OC(C1CCCC1)(CC(O)=C2Cc3nc4nc(cc(n4n3)C
    )C)CCc5cc(nc(c5)CC)CC    		 (6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl]-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-5,6-dihydro-2H-pyran-2-one
    18428 AG1 2 C27 H17 F N4 O7 Ru InChI=1S/C17H8FN3O3.C9H10
    NO3.CO.Ru/c18-6-3-9-12-13
    (17(24)21-16(12)23)11-8-4
    -7(22)1-2-10(8)20-15(11)1
    4(9)19-5-6;1-6(9(12)13)10
    -8(11)7-4-2-3-5-7;1-2;/h1
    -5H,(H3,19,20,21,22,23,24
    );2-6H,1H3,(H,10,11)(H,12
    ,13);;/q;;+1;+2/p-1/t;6-;
    ;/m.0../s1;
    JXIQPKSJUQUSLH-GXYYWVIJSA-M    		 CC(C(=O)O)NC(=O)C1(C=CC=C1)[Ru]2(n3c4ccc
    (cc4c5c3c6[n+]2cc(cc6c7c5C(=O)NC7=O)F)O)
    C#[O+]; C[C@H](NC(=O)C1(C=CC=C1)[Ru@]2(C
    #[O+])n3c4ccc(O)cc4c5c3c6c(cc(F)c[n+]26)
    c7C(=O)NC(=O)c57)C(O)=O; C[C@@H](C(=O)O)
    NC(=O)C1(C=CC=C1)[Ru@@]2(n3c4ccc(cc4c5c3
    c6[n+]2cc(cc6c7c5C(=O)NC7=O)F)O)C#[O+];
    O=C(O)C(NC(=O)C1(C=CC=C1)[Ru]7(C#[O+])n3
    c2c6c(c5c(c2c4c3ccc(O)c4)C(=O)NC5=O)cc(F
    )c[n+]67)C; C[CH](NC(=O)C1(C=CC=C1)[Ru]2
    (C#[O+])n3c4ccc(O)cc4c5c3c6c(cc(F)c[n+]2
    6)c7C(=O)NC(=O)c57)C(O)=O    		 RUTHENIUM PYRIDOCARBAZOLE
    18429 AG2
    CHEMBL58343
    DB08838
    ZINC000001532560    		 79 C5 H14 N4 InChI=1S/C5H14N4/c6-3-1-2
    -4-9-5(7)8/h1-4,6H2,(H4,7
    ,8,9);
    QYPPJABKJHAVHS-UHFFFAOYSA-N    		 NCCCCNC(N)=N; [N@H]=C(N)NCCCCN; C(CCNC(=
    N)N)CN    		 AGMATINE;
    (4-AMINOBUTYL)GUANIDINE
    18430 AG3 9 C8 H21 N5 InChI=1S/C8H21N5/c9-4-3-6
    -12-5-1-2-7-13-8(10)11/h1
    2H,1-7,9H2,(H4,10,11,13);
    XYCUJKFFVBCJEF-UHFFFAOYSA-N    		 [N@H]=C(N)NCCCCNCCCN; [H]N=C(N)NCCCCNCCC
    N; NCCCNCCCCNC(N)=N; [H]/N=C(/N)\NCCCCNC
    CCN    		 1-{4-[(3-aminopropyl)amino]butyl}guanidine;
    N1-aminopropylagmatine
    18431 AG4
    CHEMBL1099124
    ZINC000049114129    		 4 C16 H19 N3 O4 S2 InChI=1S/C16H19N3O4S2/c1-
    23-9-5-8-18-15(20)14-10-1
    3(25(17,21)22)11-19-16(14
    )24-12-6-3-2-4-7-12/h2-4,
    6-7,10-11H,5,8-9H2,1H3,(H
    ,18,20)(H2,17,21,22);
    YFGZGDDAWQULRR-UHFFFAOYSA-N    		 COCCCNC(=O)c1cc(cnc1Sc2ccccc2)[S](N)(=O)
    =O; COCCCNC(=O)c1cc(cnc1Sc2ccccc2)S(=O)(
    =O)N    		 N-(3-methoxypropyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide
    18432 AG5
    CHEMBL1094898
    ZINC000039716028    		 2 C20 H19 N3 O3 S2 InChI=1S/C20H19N3O3S2/c21
    -28(25,26)17-13-18(19(24)
    22-12-11-15-7-3-1-4-8-15)
    20(23-14-17)27-16-9-5-2-6
    -10-16/h1-10,13-14H,11-12
    H2,(H,22,24)(H2,21,25,26);
    MGWPMEUXUFQQAQ-UHFFFAOYSA-N    		 N[S](=O)(=O)c1cnc(Sc2ccccc2)c(c1)C(=O)NC
    Cc3ccccc3; c1ccc(cc1)CCNC(=O)c2cc(cnc2Sc
    3ccccc3)S(=O)(=O)N; O=S(=O)(c2cnc(Sc1ccc
    cc1)c(c2)C(=O)NCCc3ccccc3)N    		 N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide
    18433 AG6 1 C35 H39 N3 O7 InChI=1S/C35H39N3O7/c1-2-
    12-28(19-21-31(39)27-17-1
    0-5-11-18-27)36-34(43)30(
    23-25-13-6-3-7-14-25)37-3
    3(42)29(20-22-32(40)41)38
    -35(44)45-24-26-15-8-4-9-
    16-26/h3-11,13-19,21,28-3
    0H,2,12,20,22-24H2,1H3,(H
    ,36,43)(H,37,42)(H,38,44)
    (H,40,41)/t28-,29-,30-/m0
    /s1;
    LKWUEIKYVLZLJI-DTXPUJKBSA-N    		 CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@
    H](CCC(O)=O)NC(=O)OCc2ccccc2)\C=C/C(=O)c
    3ccccc3; CCCC(C=CC(=O)c1ccccc1)NC(=O)C(C
    c2ccccc2)NC(=O)C(CCC(=O)O)NC(=O)OCc3cccc
    c3; CCC[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[
    CH](CCC(O)=O)NC(=O)OCc2ccccc2)C=CC(=O)c3
    ccccc3; CCC[C@@H](C=CC(=O)c1ccccc1)NC(=O
    )[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC
    (=O)OCc3ccccc3    		 N-[(benzyloxy)carbonyl]-L-alpha-glutamyl-N-[(1S)-4-oxo-4-phenyl-1-propylbut-2-en-1-yl]-L-phenylalaninamide
    18434 AG7
    ZINC000014880293    		 42 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
    18435 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
    18436 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
    18437 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
    18438 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
    18439 AGC
    CHEMBL423707    		 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
    18440 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
    18441 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
    18442 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
    18443 AGG
    CHEMBL916
    DB00775
    ZINC000003806104    		 8 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
    18444 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
    18445 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
    18446 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
    18447 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
    18448 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
    18449 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
    18450 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
    18451 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
    18452 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
    18453 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
    18454 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
    18455 AGS
    CHEMBL131890
    DB02930
    ZINC000008295128    		 3077 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
    18456 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
    18457 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
    18458 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
    18459 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
    18460 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
    18461 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
    18462 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
    18463 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
    18464 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
    18465 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
    18466 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
    18467 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
    18468 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
    18469 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
    18470 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
    18471 AHA
    CHEMBL1046
    DB00513    		 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
    18472 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
    18473 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
    18474 AHD 30 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)
    18475 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
    18476 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
    18477 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
    18478 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
    18479 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
    18480 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
    18481 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
    18482 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
    18483 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
    18484 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
    18485 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
    18486 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
    18487 AHR
    DB03142
    ZINC000002569310    		 229 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
    18488 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
    18489 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
    18490 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
    18491 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
    18492 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
    18493 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
    18494 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
    18495 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]
    18496 AI0
    CHEMBL5591458    		 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
    18497 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
    18498 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
    18499 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
    18500 AI4
    CHEMBL5440886    		 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
    18501 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
    18502 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
    18503 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
    18504 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
    18505 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
    18506 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
    18507 AIB
    CHEMBL1230906
    DB02952
    ZINC000000901801    		 2 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
    18508 AIC
    CHEMBL174
    DB00415
    ZINC000003830218    		 17 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
    18509 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
    18510 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
    18511 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
    18512 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
    18513 AII 2 C8 H10 N2 O4 InChI=1S/C8H10N2O4/c1-2-3
    -4-9-5(7(11)12)6(10-4)8(1
    3)14/h2-3H2,1H3,(H,9,10)(
    H,11,12)(H,13,14);
    BGPZYJSOTDBJMV-UHFFFAOYSA-N    		 CCCc1nc(C(=O)O)c([NH]1)C(=O)O; CCCc1[nH]
    c(C(O)=O)c(n1)C(O)=O; CCCc1[nH]c(c(n1)C(
    =O)O)C(=O)O    		 2-propyl-1H-imidazole-4,5-dicarboxylic acid
    18514 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
    18515 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
    18516 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
    18517 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
    18518 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
    18519 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
    18520 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
    18521 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
    18522 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
    18523 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
    18524 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
    18525 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+)
    18526 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
    18527 AIX
    ZINC000016051985    		 20 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)
    18528 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
    18529 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
    18530 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
    18531 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
    18532 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
    18533 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
    18534 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
    18535 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
    18536 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
    18537 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
    18538 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
    18539 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
    18540 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
    18541 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
    18542 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
    18543 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
    18544 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
    18545 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
    18546 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
    18547 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
    18548 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
    18549 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
    18550 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
    18551 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
    18552 AJO
    ZINC000069416098    		 4 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
    18553 AJP 295 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
    18554 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
    18555 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)
    18556 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
    18557 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
    18558 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
    18559 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
    18560 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
    18561 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
    18562 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
    18563 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
    18564 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
    18565 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
    18566 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
    18567 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
    18568 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
    18569 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
    18570 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
    18571 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
    18572 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
    18573 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
    18574 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
    18575 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
    18576 AKE
    CHEMBL49442
    DB21078
    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
    18577 AKF
    CHEMBL5403284    		 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
    18578 AKG
    CHEMBL1686
    DB08845
    ZINC000001532519    		 982 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
    18579 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
    18580 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
    18581 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
    18582 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
    18583 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
    18584 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)
    18585 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
    18586 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
    18587 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
    18588 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
    18589 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
    18590 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
    18591 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
    18592 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
    18593 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)
    18594 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
    18595 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
    18596 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
    18597 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
    18598 AL
    DB14519    		 2 Al InChI=1S/Al/q+3;
    REDXJYDRNCIFBQ-UHFFFAOYSA-N    		 [Al+3] ALUMINUM ION
    18599 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
    18600 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
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).