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Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

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  • Click # to view 2D diagram of the ligand.
  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    16401 CO5 0 Co H10 O5 InChI=1/Co.5H2O/h;5*1H2/q
    +3;;;;;/rCoH10O5/c2-1(3,4
    ,5)6/h2-6H2/q+3;
    WQCLVHOOOMCSBJ-CALKMUIRAC    		 [OH2][Co+3]([OH2])([OH2])([OH2])[OH2]; O
    |[Co+3](|O)(|O)(|O)|O    		 COBALT ION,5 WATERS COORDINATED
    16402 CO6 14 C25 H42 N7 O17 P3 S InChI=1S/C25H42N7O17P3S/c
    1-13(2)24(37)53-8-7-27-15
    (33)5-6-28-22(36)19(35)25
    (3,4)10-46-52(43,44)49-51
    (41,42)45-9-14-18(48-50(3
    8,39)40)17(34)23(47-14)32
    -12-31-16-20(26)29-11-30-
    21(16)32/h11-14,17-19,23,
    34-35H,5-10H2,1-4H3,(H,27
    ,33)(H,28,36)(H,41,42)(H,
    43,44)(H2,26,29,30)(H2,38
    ,39,40)/t14-,17-,18-,19+,
    23-/m1/s1;
    AEWHYWSPVRZHCT-NDZSKPAWSA-N    		 CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(
    C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C
    @H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(
    N)ncnc23; CC(C)C(=O)SCCNC(=O)CCNC(=O)[CH
    ](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]
    1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(
    N)ncnc23; O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(
    C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc
    12)N)C(O)C3OP(=O)(O)O)C(C)C; CC(C)C(=O)S
    CCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O
    )(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)
    (O)O)O; CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H
    ](C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@
    H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)
    O)OP(=O)(O)O)O    		 ISOBUTYRYL-COENZYME A;
    IB-CO6
    16403 CO7
    ZINC000197047138    		 1 C25 H40 N7 O17 P3 S InChI=1S/C25H40N7O17P3S/c
    1-4-5-16(34)53-9-8-27-15(
    33)6-7-28-23(37)20(36)25(
    2,3)11-46-52(43,44)49-51(
    41,42)45-10-14-18(35)19(4
    8-50(38,39)40)24(47-14)32
    -13-31-17-21(26)29-12-30-
    22(17)32/h4-5,12-14,18-20
    ,24,35-36H,6-11H2,1-3H3,(
    H,27,33)(H,28,37)(H,41,42
    )(H,43,44)(H2,26,29,30)(H
    2,38,39,40)/b5-4+/t14-,18
    -,19-,20+,24-/m1/s1;
    BOZMQGABFDQJEL-PAXLJYGASA-N    		 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(
    O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(
    =O)(O)O)C3O)/C=C/C; CC=CC(=O)SCCNC(=O)CC
    NC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(
    =O)OC[CH]1O[CH]([CH](O[P](O)(O)=O)[CH]1O
    )n2cnc3c(N)ncnc23; C/C=C/C(=O)SCCNC(=O)C
    CNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)O[P@@
    ](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n
    2cnc3c2ncnc3N)OP(=O)(O)O)O)O; CC=CC(=O)S
    CCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O
    )(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)OP(=O)(O
    )O)O)O; C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H
    ](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H
    ]1O[C@H]([C@H](O[P](O)(O)=O)[C@@H]1O)n2c
    nc3c(N)ncnc23
    16404 CO8
    DB02910
    ZINC000096014975    		 52 C29 H50 N7 O17 P3 S InChI=1S/C29H50N7O17P3S/c
    1-4-5-6-7-8-9-20(38)57-13
    -12-31-19(37)10-11-32-27(
    41)24(40)29(2,3)15-50-56(
    47,48)53-55(45,46)49-14-1
    8-23(52-54(42,43)44)22(39
    )28(51-18)36-17-35-21-25(
    30)33-16-34-26(21)36/h16-
    18,22-24,28,39-40H,4-15H2
    ,1-3H3,(H,31,37)(H,32,41)
    (H,45,46)(H,47,48)(H2,30,
    33,34)(H2,42,43,44)/t18-,
    22-,23-,24+,28-/m1/s1;
    KQMZYOXOBSXMII-CECATXLMSA-N    		 CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)CO
    P(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2nc
    nc3N)O)OP(=O)(O)O)O; O=C(SCCNC(=O)CCNC(=
    O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n
    2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCC
    ; CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(
    C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[
    C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP
    (=O)(O)O)O; CCCCCCCC(=O)SCCNC(=O)CCNC(=O
    )[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(
    =O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)
    (O)=O)n2cnc3c(N)ncnc23; CCCCCCCC(=O)SCCN
    C(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O
    [P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](
    O)(O)=O)n2cnc3c(N)ncnc23    		 OCTANOYL-COENZYME A
    16405 CO9
    CHEMBL393164    		 1 C22 H25 N5 O5 InChI=1S/C22H25N5O5/c1-12
    (23)20-26-17(11-32-20)21(
    29)27-8-4-7-18(27)19(28)2
    5-16(22(30)31)9-13-10-24-
    15-6-3-2-5-14(13)15/h2-3,
    5-6,10-12,16,18,24H,4,7-9
    ,23H2,1H3,(H,25,28)(H,30,
    31)/t12-,16-,18-/m0/s1;
    FBRCDLGEWAXPMI-IWEFOYFVSA-N    		 C[C@@H](c1nc(co1)C(=O)N2CCC[C@H]2C(=O)N[
    C@@H](Cc3c[nH]c4c3cccc4)C(=O)O)N; O=C(c1
    nc(oc1)C(N)C)N4C(C(=O)NC(C(=O)O)Cc3c2ccc
    cc2nc3)CCC4; C[CH](N)c1occ(n1)C(=O)N2CCC
    [CH]2C(=O)N[CH](Cc3c[nH]c4ccccc34)C(O)=O
    ; CC(c1nc(co1)C(=O)N2CCCC2C(=O)NC(Cc3c[n
    H]c4c3cccc4)C(=O)O)N; C[C@H](N)c1occ(n1)
    C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]c4c
    cccc34)C(O)=O    		 1-({2-[(1S)-1-AMINOETHYL]-1,3-OXAZOL-4-YL}CARBONYL)-L-PROLYL-L-TRYPTOPHAN
    16406 COA
    CHEMBL1213327
    DB01992
    ZINC000008551087    		 2218 C21 H36 N7 O16 P3 S InChI=1S/C21H36N7O16P3S/c
    1-21(2,16(31)19(32)24-4-3
    -12(29)23-5-6-48)8-41-47(
    38,39)44-46(36,37)40-7-11
    -15(43-45(33,34)35)14(30)
    20(42-11)28-10-27-13-17(2
    2)25-9-26-18(13)28/h9-11,
    14-16,20,30-31,48H,3-8H2,
    1-2H3,(H,23,29)(H,24,32)(
    H,36,37)(H,38,39)(H2,22,2
    5,26)(H2,33,34,35)/t11-,1
    4-,15-,16+,20-/m1/s1;
    RGJOEKWQDUBAIZ-IBOSZNHHSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCS)O; CC(C)(CO[P@@](O)(=O)O[P@](O)(=O
    )OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O
    )=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(
    =O)NCCS; CC(C)(CO[P@](=O)(O)O[P@@](=O)(O
    )OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2
    ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)N
    CCS)O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C
    H]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3
    c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS; O=C
    (NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O
    )(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)
    (O)O    		 COENZYME A
    16407 COB 27 C63 H91 Co N13 O14 P InChI=1S/C62H88N13O14P.CH
    3.Co/c1-29-20-39-40(21-30
    (29)2)75(28-70-39)57-52(8
    4)53(41(27-76)87-57)89-90
    (85,86)88-31(3)26-69-49(8
    3)18-19-59(8)37(22-46(66)
    80)56-62(11)61(10,25-48(6
    8)82)36(14-17-45(65)79)51
    (74-62)33(5)55-60(9,24-47
    (67)81)34(12-15-43(63)77)
    38(71-55)23-42-58(6,7)35(
    13-16-44(64)78)50(72-42)3
    2(4)54(59)73-56;;/h20-21,
    23,28,31,34-37,41,52-53,5
    7,76,84H,12-19,22,24-27H2
    ,1-11H3,(H2,63,77)(H2,64,
    78)(H2,65,79)(H2,66,80)(H
    2,67,81)(H2,68,82)(H,69,8
    3)(H,85,86);1H3;/q;;+1/b4
    2-23-,54-32-,55-33-;;/t31
    -,34-,35-,36-,37+,41-,52-
    ,53-,57+,59-,60+,61+,62+;
    ;/m1../s1;
    BMOGZGJBQIUQJG-BYLSPCLQSA-N    		 Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H](
    [C@H](O3)CO)O[P@@](=O)(O)O[C@H](C)CNC(=O
    )CC[C@@]4([C@H](C5=[N-]6C4=C(C7=[N]8[Co+
    2]69([N]1=C(C=C8C([C@@H]7CCC(=O)N)(C)C)[
    C@H]([C@](C1=C(C1=[N]9[C@@]5([C@@]([C@@H
    ]1CCC(=O)N)(C)CC(=O)N)C)C)(C)CC(=O)N)CCC
    (=O)N)C)C)CC(=O)N)C)O; C[Co++]|12|3|N4=C
    5C=C6N|1=C([CH](CCC(N)=O)C6(C)C)C(=C7[N-
    ]2=C([CH](CC(N)=O)[C]7(C)CCC(=O)NC[CH](C
    )O[P](O)(=O)O[CH]8[CH](O)[CH](O[CH]8CO)n
    9cnc%10cc(C)c(C)cc9%10)[C]%11(C)N|3=C([C
    H](CCC(N)=O)[C]%11(C)CC(N)=O)C(=C4[C](C)
    (CC(N)=O)[CH]5CCC(N)=O)C)C; Cc1cc2c(cc1C
    )n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=
    O)CCC4(C(C5=[N-]6C4=C(C7=[N]8[Co+2]69([N
    ]1=C(C=C8C(C7CCC(=O)N)(C)C)C(C(C1=C(C1=[
    N]9C5(C(C1CCC(=O)N)(C)CC(=O)N)C)C)(C)CC(
    =O)N)CCC(=O)N)C)C)CC(=O)N)C)O; C[Co++]|1
    2|3|N4=C5C=C6N|1=C([C@@H](CCC(N)=O)C6(C)
    C)C(=C7[N@@-]2=C([C@H](CC(N)=O)[C@@]7(C)
    CCC(=O)NC[C@@H](C)O[P](O)(=O)O[C@H]8[C@@
    H](O)[C@H](O[C@@H]8CO)n9cnc%10cc(C)c(C)c
    c9%10)[C@]%11(C)N|3=C([C@@H](CCC(N)=O)[C
    @]%11(C)CC(N)=O)C(=C4[C@@](C)(CC(N)=O)[C
    @@H]5CCC(N)=O)C)C    		 CO-METHYLCOBALAMIN
    16408 COC
    CHEMBL370805
    DB00907
    ZINC000003875336    		 15 C17 H21 N O4 InChI=1S/C17H21NO4/c1-18-
    12-8-9-13(18)15(17(20)21-
    2)14(10-12)22-16(19)11-6-
    4-3-5-7-11/h3-7,12-15H,8-
    10H2,1-2H3/t12-,13+,14-,1
    5+/m0/s1;
    ZPUCINDJVBIVPJ-LJISPDSOSA-N    		 CN1C2CCC1C(C(C2)OC(=O)c3ccccc3)C(=O)OC;
    COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)O
    C(=O)c3ccccc3; COC(=O)[CH]1[CH](C[CH]2CC
    [CH]1N2C)OC(=O)c3ccccc3; C[N@]1[C@H]2CC[
    C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O
    )OC; O=C(OC)C3C1N(C)C(CC1)CC3OC(=O)c2ccc
    cc2    		 COCAINE
    16409 COD
    DB03170
    ZINC000008551261    		 42 C21 H35 N7 O13 P2 S InChI=1S/C21H35N7O13P2S/c
    1-21(2,16(32)19(33)24-4-3
    -12(29)23-5-6-44)8-39-43(
    36,37)41-42(34,35)38-7-11
    -14(30)15(31)20(40-11)28-
    10-27-13-17(22)25-9-26-18
    (13)28/h9-11,14-16,20,30-
    32,44H,3-8H2,1-2H3,(H,23,
    29)(H,24,33)(H,34,35)(H,3
    6,37)(H2,22,25,26)/t11-,1
    4-,15-,16+,20-/m1/s1;
    KDTSHFARGAKYJN-IBOSZNHHSA-N    		 CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H
    ]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O
    )O)[C@H](C(=O)NCCC(=O)NCCS)O; CC(C)(CO[P
    ](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[
    CH]1O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(
    =O)NCCS; CC(C)(CO[P@](O)(=O)O[P@](O)(=O)
    OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(
    N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS; CC(
    C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc
    3c2ncnc3N)O)O)C(C(=O)NCCC(=O)NCCS)O; O=C
    (NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O
    )(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O    		 DEPHOSPHO COENZYME A
    16410 COE 0 C20 H22 N6 O6 InChI=1/C20H22N6O6/c1-26(
    8-11-9-32-18-15(11)16(21)
    24-20(22)25-18)12-4-2-10(
    3-5-12)17(29)23-13(19(30)
    31)6-7-14(27)28/h2-5,9,13
    H,6-8H2,1H3,(H,23,29)(H,2
    7,28)(H,30,31)(H4,21,22,2
    4,25)/t13-/m0/s1/f/h23,27
    ,30H,21-22H2;
    WXINNGCGSCFUCR-DUSIDQMFDW    		 O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2c3c(nc(nc
    3oc2)N)N)CCC(=O)O; C[N@](Cc1coc2c1c(nc(n
    2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(
    =O)O; CN(Cc1coc2nc(N)nc(N)c12)c3ccc(cc3)
    C(=O)N[CH](CCC(O)=O)C(O)=O; CN(Cc1coc2c1
    c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C
    (=O)O; CN(Cc1coc2nc(N)nc(N)c12)c3ccc(cc3
    )C(=O)N[C@@H](CCC(O)=O)C(O)=O    		 FURO[2,3D]PYRIMIDINE ANTIFOLATE
    16411 COF
    DB01969
    ZINC000195757942    		 3 C24 H37 F3 N7 O17 P3 S InChI=1S/C24H37F3N7O17P3S
    /c1-23(2,18(38)21(39)30-4
    -3-14(36)29-5-6-55-8-13(3
    5)24(25,26)27)9-48-54(45,
    46)51-53(43,44)47-7-12-17
    (50-52(40,41)42)16(37)22(
    49-12)34-11-33-15-19(28)3
    1-10-32-20(15)34/h10-12,1
    6-18,22,37-38H,3-9H2,1-2H
    3,(H,29,36)(H,30,39)(H,43
    ,44)(H,45,46)(H2,28,31,32
    )(H2,40,41,42)/t12-,16-,1
    7-,18+,22-/m1/s1;
    XDIQTPZOIIYCTR-GRFIIANRSA-N    		 CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]
    1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)
    OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)
    C(F)(F)F)O; CC(C)(CO[P](O)(=O)O[P](O)(=O
    )OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n
    2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
    CC(=O)C(F)(F)F; CC(C)(CO[P@@](O)(=O)O[P@
    ](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[
    P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=
    O)NCCC(=O)NCCSCC(=O)C(F)(F)F; FC(F)(F)C(
    =O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(
    O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C
    3OP(=O)(O)O; CC(C)(COP(=O)(O)OP(=O)(O)OC
    C1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C
    (C(=O)NCCC(=O)NCCSCC(=O)C(F)(F)F)O    		 TRIFLUOROACETONYL COENZYME A
    16412 COG
    CHEMBL325434
    DB02427
    ZINC000002047759    		 1 C18 H21 N5 O2 InChI=1S/C18H21N5O2/c1-23
    (10-11-8-13(24-2)5-7-16(1
    1)25-3)12-4-6-15-14(9-12)
    17(19)22-18(20)21-15/h4-9
    H,10H2,1-3H3,(H4,19,20,21
    ,22);
    YBJANOUTWRTBDK-UHFFFAOYSA-N    		 COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c
    1; n3c1c(cc(cc1)N(Cc2cc(OC)ccc2OC)C)c(nc
    3N)N; CN(Cc1cc(ccc1OC)OC)c2ccc3c(c2)c(nc
    (n3)N)N    		 2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]QUINAZOLINE
    16413 COH 69 C34 H32 Co N4 O4 InChI=1S/C34H34N4O4.Co/c1
    -7-21-17(3)25-13-26-19(5)
    23(9-11-33(39)40)31(37-26
    )16-32-24(10-12-34(41)42)
    20(6)28(38-32)15-30-22(8-
    2)18(4)27(36-30)14-29(21)
    35-25;/h7-8,13-16H,1-2,9-
    12H2,3-6H3,(H4,35,36,37,3
    8,39,40,41,42);/q;+2/p-2/
    b25-13-,26-13-,27-14-,28-
    15-,29-14-,30-15-,31-16-,
    32-16-;;
    AQTFKGDWFRRIHR-RGGAHWMASA-L    		 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Co]
    36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C(=C(C7=
    C2)C=C)C)C)CCC(=O)O; CC1=C(CCC(O)=O)C2=C
    c3n4[Co][N@@]5C(=CC1=N2)C(=C(C=C)C5=CC6=
    NC(=Cc4c(C)c3CCC(O)=O)C(=C6C)C=C)C; CC1=
    C(CCC(O)=O)C2=Cc3n4[Co][N]5C(=CC1=N2)C(=
    C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6
    C)C=C)C    		 PROTOPORPHYRIN IX CONTAINING CO
    16414 COI
    CHEMBL445647
    DB03229
    ZINC000001532578    		 25 C6 H10 O3 InChI=1S/C6H10O3/c1-4(2)3
    -5(7)6(8)9/h4H,3H2,1-2H3,
    (H,8,9);
    BKAJNAXTPSGJCU-UHFFFAOYSA-N    		 O=C(C(=O)O)CC(C)C; CC(C)CC(=O)C(=O)O; CC
    (C)CC(=O)C(O)=O    		 2-OXO-4-METHYLPENTANOIC ACID;
    alpha-ketoisocaproic acid
    16415 COJ
    ZINC000263620777    		 1 C45 H60 N4 O14 InChI=1S/C45H60N4O14/c1-2
    1-36-24(10-13-30(52)53)41
    (3,4)28(47-36)18-27-23(9-
    12-29(50)51)43(6,19-34(60
    )61)39(46-27)22(2)37-25(1
    1-14-31(54)55)44(7,20-35(
    62)63)45(8,49-37)40-26(17
    -33(58)59)42(5,38(21)48-4
    0)16-15-32(56)57/h18,23-2
    6,40,49H,9-17,19-20H2,1-8
    H3,(H,50,51)(H,52,53)(H,5
    4,55)(H,56,57)(H,58,59)(H
    ,60,61)(H,62,63)/b27-18-,
    36-21-,37-22-/t23-,24+,25
    -,26+,40-,42-,43+,44+,45+
    /m1/s1;
    MYMATQFDUQLSCD-ZPZWDRINSA-N    		 CC1=C2N[C](C)([CH]3N=C(C(=C4N=C(C=C5N=C1
    [C](C)(CC(O)=O)[CH]5CCC(O)=O)C(C)(C)[CH]
    4CCC(O)=O)C)[C](C)(CCC(O)=O)[CH]3CC(O)=O
    )[C](C)(CC(O)=O)[CH]2CCC(O)=O; C/C/1=C/2
    \[C@H]([C@]([C@@](N2)([C@H]3[C@@H]([C@@]
    (C(=N3)/C(=C\4/[C@@H](C(C(=N4)\C=C/5\[C@
    H]([C@](C1=N5)(C)CC(=O)O)CCC(=O)O)(C)C)C
    CC(=O)O)/C)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=
    O)O)CCC(=O)O; C\C1=C/2N[C@@](C)([C@@H]3N
    =C(/C(=C/4N=C(\C=C5/N=C1[C@@](C)(CC(O)=O
    )[C@@H]5CCC(O)=O)C(C)(C)[C@H]/4CCC(O)=O)
    C)[C@](C)(CCC(O)=O)[C@H]3CC(O)=O)[C@@](C
    )(CC(O)=O)[C@@H]/2CCC(O)=O; CC1=C2C(C(C(
    N2)(C3C(C(C(=N3)C(=C4C(C(C(=N4)C=C5C(C(C
    1=N5)(C)CC(=O)O)CCC(=O)O)(C)C)CCC(=O)O)C
    )(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O
    )O    		 HYDROGENOBYRINIC ACID
    16416 COK
    ZINC000195819504    		 4 C23 H40 N7 O17 P3 S2 InChI=1S/C23H40N7O17P3S2/
    c1-23(2,18(34)21(35)26-4-
    3-14(32)25-5-7-51-52-8-6-
    31)10-44-50(41,42)47-49(3
    9,40)43-9-13-17(46-48(36,
    37)38)16(33)22(45-13)30-1
    2-29-15-19(24)27-11-28-20
    (15)30/h11-13,16-18,22,31
    ,33-34H,3-10H2,1-2H3,(H,2
    5,32)(H,26,35)(H,39,40)(H
    ,41,42)(H2,24,27,28)(H2,3
    6,37,38)/t13-,16-,17-,18+
    ,22-/m1/s1;
    MQCDRNSLNTXXSJ-ZSJPKINUSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSSCCO)O; O=C(NCCSSCCO)CCNC(=O)C(O)C(
    C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(n
    cnc12)N)C(O)C3OP(=O)(O)O; CC(C)(CO[P@@](
    =O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H](
    [C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C
    @H](C(=O)NCCC(=O)NCCSSCCO)O; CC(C)(CO[P]
    (O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[C
    H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)
    C(=O)NCCC(=O)NCCSSCCO; CC(C)(CO[P](O)(=O
    )O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H
    ]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O
    )C(=O)NCCC(=O)NCCSSCCO    		 [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-3-HYDROXY-4-{[3-({2-[(2-HYDROXYETHYL)DITHIO]ETHYL}AMINO)-3-OXOPROPYL]AMINO}-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN DIPHOSPHATE;
    S-(THIOETHYLHYDROXY)COENZYME A
    16417 COL
    CHEMBL139423
    DB02072
    ZINC000003591081    		 1 C10 H9 N O5 S2 InChI=1S/C10H9NO5S2/c12-7
    (10(15)16)11-8-6(9(13)14)
    4-1-2-17-3-5(4)18-8/h1-3H
    2,(H,11,12)(H,13,14)(H,15
    ,16);
    ZPDVRWNOCOREGF-UHFFFAOYSA-N    		 OC(=O)C(=O)Nc1sc2CSCCc2c1C(O)=O; C1CSCc2
    c1c(c(s2)NC(=O)C(=O)O)C(=O)O; O=C(O)C(=O
    )Nc1sc2c(c1C(=O)O)CCSC2    		 2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]THIOPYRAN-3-CARBOXYLIC ACID
    16418 COM
    CHEMBL1098319
    DB09110
    ZINC000003831040    		 159 C2 H6 O3 S2 InChI=1S/C2H6O3S2/c3-7(4,
    5)2-1-6/h6H,1-2H2,(H,3,4,
    5);
    ZNEWHQLOPFWXOF-UHFFFAOYSA-N    		 O[S](=O)(=O)CCS; C(CS(=O)(=O)O)S; O=S(=O
    )(O)CCS    		 1-THIOETHANESULFONIC ACID
    16419 CON 0 Co H12 N4 InChI=1S/Co.4H3N/h;4*1H3/
    q+3;;;;;
    AWWXFUYNCLHXPM-UHFFFAOYSA-N    		 [NH3][Co+3]([NH3])([NH3])[NH3]; N.N.N.N.
    [Co+3]    		 COBALT TETRAAMMINE ION
    16420 COO 34 C25 H40 N7 O17 P3 S InChI=1S/C25H40N7O17P3S/c
    1-4-5-16(34)53-9-8-27-15(
    33)6-7-28-23(37)20(36)25(
    2,3)11-46-52(43,44)49-51(
    41,42)45-10-14-19(48-50(3
    8,39)40)18(35)24(47-14)32
    -13-31-17-21(26)29-12-30-
    22(17)32/h4-5,12-14,18-20
    ,24,35-36H,6-11H2,1-3H3,(
    H,27,33)(H,28,37)(H,41,42
    )(H,43,44)(H2,26,29,30)(H
    2,38,39,40)/t14-,18-,19-,
    20?,24-/m1/s1;
    KFWWCMJSYSSPSK-XBTRWLRFSA-N    		 CC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=
    O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3
    N)O)OP(=O)(O)O)O; CC=CC(=O)SCCNC(=O)CCNC
    (=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC
    [CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cn
    c3c(N)ncnc23; CC=CC(=O)SCCNC(=O)CCNC(=O)
    C(O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O)OC[C
    @H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n
    2cnc3c(N)ncnc23; O=C(SCCNC(=O)CCNC(=O)C(
    O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc
    1c(ncnc12)N)C(O)C3OP(=O)(O)O)/C=C/C; CC=
    CC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)CO[P
    @@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C
    @H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)
    O)O    		 CROTONYL COENZYME A
    16421 COP
    CHEMBL590985
    DB06178
    ZINC000003807186    		 2 C27 H27 N9 O6 InChI=1S/C27H27N9O6/c28-2
    1-20-22(36-27(29)35-21)32
    -13-16(33-20)12-31-15-9-7
    -14(8-10-15)23(37)34-19(2
    6(41)42)6-3-11-30-24(38)1
    7-4-1-2-5-18(17)25(39)40/
    h1-2,4-5,7-10,13,19,31H,3
    ,6,11-12H2,(H,30,38)(H,34
    ,37)(H,39,40)(H,41,42)(H4
    ,28,29,32,35,36)/t19-/m0/
    s1;
    NYQPLPNEESYGNO-IBGZPJMESA-N    		 Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCCN
    C(=O)c4ccccc4C(O)=O)C(O)=O)cnc2n1; c1ccc
    (c(c1)C(=O)NCCCC(C(=O)O)NC(=O)c2ccc(cc2)
    NCc3cnc4c(n3)c(nc(n4)N)N)C(=O)O; c1ccc(c
    (c1)C(=O)NCCC[C@@H](C(=O)O)NC(=O)c2ccc(c
    c2)NCc3cnc4c(n3)c(nc(n4)N)N)C(=O)O; Nc1n
    c(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCCNC(
    =O)c4ccccc4C(O)=O)C(O)=O)cnc2n1; O=C(O)c
    1ccccc1C(=O)NCCCC(C(=O)O)NC(=O)c2ccc(cc2
    )NCc3nc4c(nc3)nc(nc4N)N    		 N-(4-CARBOXY-4-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYLAMINO}-BUTYL)-PHTHALAMIC ACID;
    PT523
    16422 COQ
    CHEMBL36245
    DB03987
    ZINC000002047758    		 1 C17 H20 N6 O2 InChI=1S/C17H20N6O2/c1-23
    (9-10-4-12(24-2)7-13(5-10
    )25-3)11-6-14-15(18)21-17
    (19)22-16(14)20-8-11/h4-8
    H,9H2,1-3H3,(H4,18,19,20,
    21,22);
    XWCCXDBXMCTZPW-UHFFFAOYSA-N    		 n1cc(cc2c1nc(nc2N)N)N(Cc3cc(OC)cc(OC)c3)
    C; COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(O
    C)c1; CN(Cc1cc(cc(c1)OC)OC)c2cc3c(nc(nc3
    nc2)N)N    		 2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]PYRIDO[2,3-D]PYRIMIDINE
    16423 COR
    CHEMBL9417
    DB07575    		 0 C17 H22 N2 O InChI=1S/C17H22N2O/c18-15
    (11-13-7-3-1-4-8-13)17(20
    )16(19)12-14-9-5-2-6-10-1
    4/h1-10,15-17,20H,11-12,1
    8-19H2/t15-,16-/m0/s1;
    GZBLEJZADHZBBZ-HOTGVXAUSA-N    		 N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](N)Cc2c
    cccc2; OC(C(N)Cc1ccccc1)C(N)Cc2ccccc2; c
    1ccc(cc1)C[C@@H](C([C@H](Cc2ccccc2)N)O)N
    ; N[CH](Cc1ccccc1)[CH](O)[CH](N)Cc2ccccc
    2; c1ccc(cc1)CC(C(C(Cc2ccccc2)N)O)N    		 2,4-DIAMINO-1,5-DIPHENYL-3-HYDROXYPENTANE
    16424 COS
    DB04036
    ZINC000085432299    		 17 C21 H36 N7 O16 P3 S2 InChI=1S/C21H36N7O16P3S2/
    c1-21(2,16(31)19(32)24-4-
    3-12(29)23-5-6-49-48)8-41
    -47(38,39)44-46(36,37)40-
    7-11-15(43-45(33,34)35)14
    (30)20(42-11)28-10-27-13-
    17(22)25-9-26-18(13)28/h9
    -11,14-16,20,30-31,48H,3-
    8H2,1-2H3,(H,23,29)(H,24,
    32)(H,36,37)(H,38,39)(H2,
    22,25,26)(H2,33,34,35)/t1
    1-,14-,15-,16+,20-/m1/s1;
    REVPHPVBPSIEKM-IBOSZNHHSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSS)O; O=C(NCCSS)CCNC(=O)C(O)C(C)(C)C
    OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)
    N)C(O)C3OP(=O)(O)O; CC(C)(CO[P@](=O)(O)O
    [P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O
    1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O
    )NCCC(=O)NCCSS)O; CC(C)(CO[P](O)(=O)O[P]
    (O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(
    O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=
    O)NCCSS; CC(C)(CO[P@@](O)(=O)O[P@@](O)(=
    O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(
    O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC
    (=O)NCCSS    		 COENZYME A PERSULFIDE
    16425 COT
    DB02931
    ZINC000169320833    		 7 C33 H48 N9 O17 P3 S InChI=1S/C33H48N9O17P3S/c
    1-33(2,28(46)31(47)37-10-
    8-23(43)36-11-12-63-15-24
    (44)35-9-7-19-13-38-21-6-
    4-3-5-20(19)21)16-56-62(5
    3,54)59-61(51,52)55-14-22
    -27(58-60(48,49)50)26(45)
    32(57-22)42-18-41-25-29(3
    4)39-17-40-30(25)42/h3-6,
    13,17-18,22,26-28,32,38,4
    5-46H,7-12,14-16H2,1-2H3,
    (H,35,44)(H,36,43)(H,37,4
    7)(H,51,52)(H,53,54)(H2,3
    4,39,40)(H2,48,49,50)/t22
    -,26-,27-,28+,32-/m1/s1;
    ZRDQFWRSRPZOSQ-GMHMEAMDSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSCC(=O)NCCc4c[nH]c5c4cccc5)O; CC(C)(
    CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H](
    [C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)nc
    nc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCC
    c4c[nH]c5ccccc45; CC(C)(CO[P](O)(=O)O[P]
    (O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(
    O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=
    O)NCCSCC(=O)NCCc4c[nH]c5ccccc45; CC(C)(C
    O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]
    ([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)
    (O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)NCCc4c
    [nH]c5c4cccc5)O; O=C(NCCc2c1ccccc1nc2)CS
    CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(
    =O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5OP(=
    O)(O)O    		 COA-S-ACETYL TRYPTAMINE
    16426 COU
    CHEMBL6466
    DB04665
    ZINC000000074709    		 19 C9 H6 O2 InChI=1S/C9H6O2/c10-9-6-5
    -7-3-1-2-4-8(7)11-9/h1-6H;
    ZYGHJZDHTFUPRJ-UHFFFAOYSA-N    		 c1ccc2c(c1)C=CC(=O)O2; O=C2Oc1ccccc1C=C2
    ; O=C1Oc2ccccc2C=C1    		 COUMARIN;
    2H-1-BENZOPYRAN-2-ONE
    16427 COV
    ZINC000024979918    		 1 C28 H44 O4 InChI=1S/C28H44O4/c1-18-2
    1(13-22(29)14-24(18)30)9-
    8-20-7-6-12-27(4)23(20)10
    -11-25(27)28(5)16-19(17-3
    2-28)15-26(2,3)31/h8-9,19
    ,22-25,29-31H,1,6-7,10-17
    H2,2-5H3/b20-8+,21-9-/t19
    -,22+,23-,24-,25-,27-,28-
    /m0/s1;
    QFEREDUWILIRPI-VCQGKADLSA-N    		 CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C4(C
    C(CO4)CC(C)(C)O)C; C[C@]12CCC/C(=C\C=C/3
    \C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H
    ]2[C@@]4(C[C@@H](CO4)CC(C)(C)O)C; OC(CC1
    CC(OC1)(C)C4CCC3\C(=C\C=C2/C(=C)C(O)CC(O
    )C2)CCCC34C)(C)C; CC(C)(O)C[CH]1CO[C](C)
    (C1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](
    O)C[CH](O)C4=C; CC(C)(O)C[C@@H]1CO[C@@](
    C)(C1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C
    4/C[C@@H](O)C[C@H](O)C4=C    		 (1S,3R,5Z,7E,14beta,17alpha)-17-[(2S,4S)-4-(2-hydroxy-2-methylpropyl)-2-methyltetrahydrofuran-2-yl]-9,10-secoandrosta-5,7,10-triene-1,3-diol
    16428 COW
    ZINC000096077638    		 2 C28 H41 N8 O17 P3 S InChI=1S/C28H41N8O17P3S/c
    1-28(2,22(39)25(40)32-8-7
    -18(37)31-9-10-57-27(41)1
    5-5-3-4-6-16(15)29)12-50-
    56(47,48)53-55(45,46)49-1
    1-17-21(52-54(42,43)44)20
    (38)26(51-17)36-14-35-19-
    23(30)33-13-34-24(19)36/h
    3-6,13-14,17,20-22,26,38-
    39H,7-12,29H2,1-2H3,(H,31
    ,37)(H,32,40)(H,45,46)(H,
    47,48)(H2,30,33,34)(H2,42
    ,43,44)/t17-,20-,21-,22+,
    26-/m1/s1;
    XLURBJBQJZCJHJ-TYHXJLICSA-N    		 CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O
    [C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3
    c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=
    O)c4ccccc4N; CC(C)(COP(=O)(O)OP(=O)(O)OC
    C1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C
    (C(=O)NCCC(=O)NCCSC(=O)c4ccccc4N)O; CC(C
    )(CO[P@@](=O)(O)O[P@@](=O)(O)OCC1[C@H]([
    C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O
    )O)[C@H](C(=O)NCCC(=O)NCCSC(=O)c4ccccc4N
    )O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1
    O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N
    )ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c4c
    cccc4N; O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)
    COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12
    )N)C(O)C3OP(=O)(O)O)c4ccccc4N    		 Anthraniloyl-coenzyme A
    16429 COX
    CHEMBL865
    DB00580
    ZINC000000006694    		 1 C16 H14 N2 O3 S InChI=1S/C16H14N2O3S/c1-1
    1-15(12-7-9-14(10-8-12)22
    (17,19)20)16(18-21-11)13-
    5-3-2-4-6-13/h2-10H,1H3,(
    H2,17,19,20);
    LNPDTQAFDNKSHK-UHFFFAOYSA-N    		 Cc1onc(c2ccccc2)c1c3ccc(cc3)[S](N)(=O)=O
    ; O=S(=O)(N)c3ccc(c2c(onc2c1ccccc1)C)cc3
    ; Cc1c(c(no1)c2ccccc2)c3ccc(cc3)S(=O)(=O
    )N    		 4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)BENZENESULFONAMIDE;
    VALDECOXIB
    16430 COY 12 C72 H106 Co N18 O14 P InChI=1S/C62H92N13O14P.C1
    0H14N5.Co/c1-29-20-39-40(
    21-30(29)2)75(28-70-39)57
    -52(84)53(41(27-76)87-57)
    89-90(85,86)88-31(3)26-69
    -49(83)18-19-59(8)37(22-4
    6(66)80)56-62(11)61(10,25
    -48(68)82)36(14-17-45(65)
    79)51(74-62)33(5)55-60(9,
    24-47(67)81)34(12-15-43(6
    3)77)38(71-55)23-42-58(6,
    7)35(13-16-44(64)78)50(72
    -42)32(4)54(59)73-56;1-2-
    3-4-5-15-7-14-8-9(11)12-6
    -13-10(8)15;/h20-21,23,28
    ,31,34-37,41-42,52-57,76,
    84H,12-19,22,24-27H2,1-11
    H3,(H2,63,77)(H2,64,78)(H
    2,65,79)(H2,66,80)(H2,67,
    81)(H2,68,82)(H,69,83)(H,
    85,86);6-7H,1-5H2,(H2,11,
    12,13);/q-4;;+5/b38-23-,5
    0-32-,51-33-;;/t31-,34-,3
    5-,36-,37+,41-,42+,52-,53
    -,54+,55+,56-,57+,59-,60+
    ,61+,62+;;/m1../s1;
    KWGNLVVAVJCVFN-OGKXECBZSA-N    		 Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H](
    [C@H](O3)CO)O[P@@](=O)(O)O[C@H](C)CNC(=O
    )CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H
    ](C7=C([C@H]8[C@@]([C@@H](C9=CC1C([C@@H]
    (C2=C(C4[N-]5[Co+2](N89)(N12)(N76)CCCCCn
    1cnc2c1ncnc2N)C)CCC(=O)N)(C)C)CCC(=O)N)(
    C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)
    N)C)O; C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=
    O)[CH]2[N-][CH]1C(=C3[CH](CCC(N)=O)C(C)(
    C)[CH]4C=C5[CH](CCC(N)=O)[C](C)(CC(N)=O)
    [CH]6[N]5[Co++](CCCCCn7cnc8c(N)ncnc78)([
    N]34)[N]9C(=C6C)[CH](CCC(N)=O)[C](C)(CC(
    N)=O)[C]29C)C)O[P](O)(=O)O[CH]%10[CH](O)
    [CH](O[CH]%10CO)n%11cnc%12cc(C)c(C)cc%11
    %12; Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP
    (=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=C(
    C8C(C(C9=CC1C(C(C2=C(C4[N-]5[Co+2](N12)(
    N89)(N76)CCCCCn1cnc2c1ncnc2N)C)CCC(=O)N)
    (C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)C
    C(=O)N)C)CC(=O)N)C)O; C[C@H](CNC(=O)CC[C
    @]1(C)[C@@H](CC(N)=O)[C@H]2[N-][C@H]1C(=
    C3[C@@H](CCC(N)=O)C(C)(C)[C@@H]4C=C5[C@@
    H](CCC(N)=O)[C@](C)(CC(N)=O)[C@H]6[N@@]5
    [Co++](CCCCCn7cnc8c(N)ncnc78)([N@@]34)[N
    @@]9C(=C6C)[C@@H](CCC(N)=O)[C@](C)(CC(N)
    =O)[C@]29C)C)O[P](O)(=O)O[C@H]%10[C@@H](
    O)[C@H](O[C@@H]%10CO)n%11cnc%12cc(C)c(C)
    cc%11%12    		 CO-(ADENIN-9-YL-PENTYL)-COBALAMIN
    16431 COZ
    ZINC000008215426    		 6 C21 H36 N7 O16 P3 S InChI=1S/C21H36N7O16P3S/c
    1-21(2,16(31)19(32)24-4-3
    -12(29)23-5-6-48)8-41-47(
    38,39)44-46(36,37)40-7-11
    -15(43-45(33,34)35)14(30)
    20(42-11)28-10-27-13-17(2
    2)25-9-26-18(13)28/h9-11,
    14-16,20,30-31,48H,3-8H2,
    1-2H3,(H,23,29)(H,24,32)(
    H,36,37)(H,38,39)(H2,22,2
    5,26)(H2,33,34,35)/t11-,1
    4-,15-,16-,20-/m1/s1;
    RGJOEKWQDUBAIZ-HDCXRZRFSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCS)O; CC(C)(CO[P@](=O)(O)O[P@](=O)(O)
    OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2n
    cnc3N)O)OP(=O)(O)O)[C@@H](C(=O)NCCC(=O)N
    CCS)O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C
    H]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3
    c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS; CC(
    C)(CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[
    C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c
    (N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCS; O=C
    (NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O
    )(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)
    (O)O    		 COENZYME A
    16432 CP
    CHEMBL369105
    ZINC000008383183    		 99 C H4 N O5 P InChI=1S/CH4NO5P/c2-1(3)7
    -8(4,5)6/h(H2,2,3)(H2,4,5
    ,6);
    FFQKYPRQEYGKAF-UHFFFAOYSA-N    		 NC(=O)O[P](O)(O)=O; C(=O)(N)OP(=O)(O)O PHOSPHORIC ACID MONO(FORMAMIDE)ESTER
    16433 CP0
    CHEMBL481
    DB00762
    ZINC000001612996    		 1 C33 H38 N4 O6 InChI=1S/C33H38N4O6/c1-3-
    22-23-16-21(43-32(40)36-1
    4-10-20(11-15-36)35-12-6-
    5-7-13-35)8-9-27(23)34-29
    -24(22)18-37-28(29)17-26-
    25(30(37)38)19-42-31(39)3
    3(26,41)4-2/h8-9,16-17,20
    ,41H,3-7,10-15,18-19H2,1-
    2H3/t33-/m0/s1;
    UWKQSNNFCGGAFS-XIFFEERXSA-N    		 CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)COC(=
    O)C5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7; CCc1
    c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)N6CCC(
    CC6)N7CCCCC7)cc15)[C](O)(CC)C(=O)OC4; CC
    c1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)N6CC
    C(CC6)N7CCCCC7)cc15)[C@@](O)(CC)C(=O)OC4
    ; O=C7OCC=6C(=O)N2C(c1nc5c(c(c1C2)CC)cc(
    OC(=O)N4CCC(N3CCCCC3)CC4)cc5)=CC=6C7(O)C
    C; CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)CO
    C(=O)[C@@]5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC
    7    		 (4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4'-BIPIPERIDINE-1'-CARBOXYLATE;
    IRINOTECAN;
    CPT-11
    16434 CP1
    ZINC000008205019    		 0 C11 H17 N5 O4 InChI=1S/C11H17N5O4/c1-13
    -3-5-15(7-10(18)19)9(17)6
    -16-4-2-8(12)14-11(16)20/
    h2,4,13H,3,5-7H2,1H3,(H,1
    8,19)(H2,12,14,20);
    SITVQMZVKMJCIJ-UHFFFAOYSA-N    		 CNCCN(CC(O)=O)C(=O)CN1C=CC(=NC1=O)N; O=C
    1N=C(C=CN1CC(=O)N(CC(=O)O)CCNC)N; CNCCN(
    CC(=O)O)C(=O)CN1C=CC(=NC1=O)N    		 2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE
    16435 CP2
    ZINC000001591799    		 3 C3 H6 Cl2 InChI=1S/C3H6Cl2/c1-3(5)2
    -4/h3H,2H2,1H3/t3-/m0/s1;
    KNKRKFALVUDBJE-VKHMYHEASA-N    		 ClCC(Cl)C; C[C@H](Cl)CCl; C[C@@H](CCl)Cl
    ; CC(CCl)Cl; C[CH](Cl)CCl    		 1,2-DICHLORO-PROPANE
    16436 CP3
    CHEMBL1231891
    DB04461
    ZINC000004096059    		 4 C36 H44 N4 O8 InChI=1S/C36H44N4O8/c1-17
    -21(5-9-33(41)42)29-14-27
    -19(3)22(6-10-34(43)44)30
    (39-27)15-28-20(4)24(8-12
    -36(47)48)32(40-28)16-31-
    23(7-11-35(45)46)18(2)26(
    38-31)13-25(17)37-29/h37-
    40H,5-16H2,1-4H3,(H,41,42
    )(H,43,44)(H,45,46)(H,47,
    48);
    NIUVHXTXUXOFEB-UHFFFAOYSA-N    		 Cc1c2[nH]c(c1CCC(=O)O)Cc3c(c(c([nH]3)Cc4
    c(c(c([nH]4)Cc5c(c(c([nH]5)C2)C)CCC(=O)O
    )CCC(=O)O)C)CCC(=O)O)C; Cc1c2Cc3[nH]c(Cc
    4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)
    c5CCC(O)=O)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
    ; O=C(O)CCc1c(c5nc1Cc2c(c(c(n2)Cc3nc(c(c
    3CCC(=O)O)C)Cc4nc(c(c4C)CCC(=O)O)C5)CCC(
    =O)O)C)C    		 COPROPORPHYRINOGEN III
    16437 CP4
    CHEMBL434025
    DB02089
    ZINC000012501572    		 2 C24 H24 Cl2 N4 O4 InChI=1S/C24H24Cl2N4O4/c2
    5-17-1-3-19-15(11-17)13-2
    1(29-19)23(31)27-5-7-33-9
    -10-34-8-6-28-24(32)22-14
    -16-12-18(26)2-4-20(16)30
    -22/h1-4,11-14,29-30H,5-1
    0H2,(H,27,31)(H,28,32);
    MWWXABBBAPKJDX-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)cc([nH]2)C(=O)NCCOCCOCCNC(=
    O)c3cc4cc(ccc4[nH]3)Cl; Clc1cc2cc(nc2cc1
    )C(=O)NCCOCCOCCNC(=O)c4cc3cc(Cl)ccc3n4;
    Clc1ccc2[nH]c(cc2c1)C(=O)NCCOCCOCCNC(=O)
    c3[nH]c4ccc(Cl)cc4c3    		 BIS[5-CHLORO-1H-INDOL-2-YL-CARBONYL-AMINOETHYL]-ETHYLENE GLYCOL;
    CP-526423;
    1,2-BIS(2-(5-CHLOROINDOLE-2-CARBONYLAMINO)ETHOXY)ETHANE
    16438 CP5
    DB02514    		 1 C9 H6 O5 P InChI=1S/C9H7O5P/c10-9(11
    )8(6-14-15(12)13)7-4-2-1-
    3-5-7/h1-6H,(H,10,11)/p-1
    /b8-6-;
    WSMRUPUEYOBWRC-VURMDHGXSA-M    		 O=C([O-])\C(=C/OP(=O)=O)c1ccccc1; [O-]C(
    =O)C(=CO[P](=O)=O)c1ccccc1; c1ccc(cc1)/C
    (=C/OP(=O)=O)/C(=O)[O-]; [O-]C(=O)C(=C\O
    [P](=O)=O)/c1ccccc1; c1ccc(cc1)C(=COP(=O
    )=O)C(=O)[O-]    		 (2Z)-3-{[OXIDO(OXO)PHOSPHINO]OXY}-2-PHENYLACRYLATE
    16439 CP6
    CHEMBL36
    DB00205
    ZINC000000057464    		 30 C12 H13 Cl N4 InChI=1S/C12H13ClN4/c1-2-
    9-10(11(14)17-12(15)16-9)
    7-3-5-8(13)6-4-7/h3-6H,2H
    2,1H3,(H4,14,15,16,17);
    WKSAUQYGYAYLPV-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl; Clc2ccc(
    c1c(nc(nc1CC)N)N)cc2; CCc1nc(N)nc(N)c1c2
    ccc(Cl)cc2    		 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE;
    PYRIMETHAMINE
    16440 CP7
    CHEMBL22148
    DB07577
    ZINC000013282257    		 2 C12 H14 N4 InChI=1S/C12H14N4/c1-2-9-
    10(8-6-4-3-5-7-8)11(13)16
    -12(14)15-9/h3-7H,2H2,1H3
    ,(H4,13,14,15,16);
    XREDUPOVEQDQQS-UHFFFAOYSA-N    		 n1c(c(c(nc1N)N)c2ccccc2)CC; CCc1nc(N)nc(
    N)c1c2ccccc2; CCc1c(c(nc(n1)N)N)c2ccccc2    		 6-ETHYL-5-PHENYLPYRIMIDINE-2,4-DIAMINE
    16441 CP8
    DB02118    		 1 C19 H20 N2 O4 S InChI=1S/C19H20N2O4S/c1-2
    0-17-8-7-15(9-16(17)13-26
    (20,23)24)18-11-21(19(22)
    12-25-18)10-14-5-3-2-4-6-
    14/h2-9,18H,10-13H2,1H3/t
    18-/m1/s1;
    CIUMOGWIMXNXSQ-GOSISDBHSA-N    		 C[N@@]1c2ccc(cc2CS1(=O)=O)[C@H]3CN(C(=O)
    CO3)Cc4ccccc4; CN1c2ccc(cc2C[S]1(=O)=O)[
    CH]3CN(Cc4ccccc4)C(=O)CO3; O=C2N(Cc1cccc
    c1)CC(OC2)c3cc4c(cc3)N(C)S(=O)(=O)C4; CN
    1c2ccc(cc2CS1(=O)=O)C3CN(C(=O)CO3)Cc4ccc
    cc4; CN1c2ccc(cc2C[S]1(=O)=O)[C@H]3CN(Cc
    4ccccc4)C(=O)CO3    		 2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL) ETHYL-4-(4'-ETHOXY [1,1'-BIPHENYL]-4-YL)-4-OXOBUTANOIC ACID;
    CP-271485;
    (6R)-4-BENZYL-6-(1-METHYL-2,2-DIOXIDO-1,3-DIHYDRO-2,1-BENZISOTHIAZOL-5-YL)MORPHOLIN-3-ONE
    16442 CP9
    DB07578
    ZINC000000591635    		 1 C21 H16 N4 O S InChI=1S/C21H16N4OS/c1-14
    -23-17-12-22-11-10-18(17)
    25(14)16-8-6-15(7-9-16)13
    -24-19-4-2-3-5-20(19)27-2
    1(24)26/h2-12H,13H2,1H3;
    WUOLYUKMMRCXGH-UHFFFAOYSA-N    		 O=C2Sc1ccccc1N2Cc5ccc(n3c4ccncc4nc3C)cc5
    ; Cc1nc2cnccc2n1c3ccc(CN4C(=O)Sc5ccccc45
    )cc3; Cc1nc2cnccc2n1c3ccc(cc3)CN4c5ccccc
    5SC4=O    		 3-[4-(2-METHYL-IMIDAZO[4,5-C]PYRIDIN-1-YL)BENZYL]-3H-BENZOTHIAZOL-2-ONE;
    CP-94,707
    16443 CPA
    CHEMBL1088749
    DB02573
    ZINC000015894754    		 6 C19 H25 N8 O9 P InChI=1S/C19H25N8O9P/c20-
    13-1-2-26(19(30)25-13)15-
    4-10(11(5-28)34-15)36-37(
    31,32)33-6-12-9(29)3-14(3
    5-12)27-8-24-16-17(21)22-
    7-23-18(16)27/h1-2,7-12,1
    4-15,28-29H,3-6H2,(H,31,3
    2)(H2,20,25,30)(H2,21,22,
    23)/t9-,10-,11+,12+,14+,1
    5+/m0/s1;
    LYWWDKIADIGKTH-IDMWBNCISA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3
    )CO[P@@](=O)(O)O[C@H]4C[C@@H](O[C@@H]4CO
    )N5C=CC(=NC5=O)N)O)N; NC1=NC(=O)N(C=C1)[
    CH]2C[CH](O[P](O)(=O)OC[CH]3O[CH](C[CH]3
    O)n4cnc5c(N)ncnc45)[CH](CO)O2; NC1=NC(=O
    )N(C=C1)[C@H]2C[C@H](O[P@@](O)(=O)OC[C@H
    ]3O[C@H](C[C@@H]3O)n4cnc5c(N)ncnc45)[C@@
    H](CO)O2; c1nc(c2c(n1)n(cn2)C3CC(C(O3)CO
    P(=O)(O)OC4CC(OC4CO)N5C=CC(=NC5=O)N)O)N;
    O=C1N=C(N)C=CN1C5OC(CO)C(OP(=O)(O)OCC4O
    C(n3cnc2c(ncnc23)N)CC4O)C5    		 2'-DEOXYCYTIDINE-2'-DEOXYADENOSINE-3',5'-MONOPHOSPHATE
    16444 CPB
    CHEMBL428690
    DB03496
    ZINC000021288966    		 8 C21 H20 Cl N O5 InChI=1S/C21H20ClNO5/c1-2
    3-7-6-12(17(27)10-23)19-1
    4(24)8-15(25)20-16(26)9-1
    8(28-21(19)20)11-4-2-3-5-
    13(11)22/h2-5,8-9,12,17,2
    4-25,27H,6-7,10H2,1H3/t12
    -,17+/m0/s1;
    BIIVYFLTOXDAOV-YVEFUNNKSA-N    		 CN1CCC(C(C1)O)c2c(cc(c3c2OC(=CC3=O)c4ccc
    cc4Cl)O)O; Clc4ccccc4C=2Oc1c(c(O)cc(O)c1
    C(=O)C=2)C3CCN(C)CC3O; C[N@]1CC[C@@H]([C
    @@H](C1)O)c2c(cc(c3c2OC(=CC3=O)c4ccccc4C
    l)O)O; CN1CC[CH]([CH](O)C1)c2c(O)cc(O)c3
    C(=O)C=C(Oc23)c4ccccc4Cl; CN1CC[C@@H]([C
    @H](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4cc
    ccc4Cl    		 2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYL-PIPERIDIN-4-YL)-4H-BENZOPYRAN-4-ONE;
    FLAVOPIRIDOL
    16445 CPC 0 C6 H11 N O2 InChI=1S/C6H11NO2/c1-4-3-
    6(4,7-2)5(8)9/h4,7H,3H2,1
    -2H3,(H,8,9)/t4-,6-/m0/s1;
    DYSUVIPLCIOCKL-NJGYIYPDSA-N    		 CN[C]1(C[CH]1C)C(O)=O; O=C(O)C1(NC)CC1C;
    C[C@H]1C[C@]1(C(=O)O)NC; CN[C@]1(C[C@@H
    ]1C)C(O)=O; CC1CC1(C(=O)O)NC    		 2-METHYL-1-METHYLAMINO-CYCLOPROPANE CARBOXYLIC ACID
    16446 CPD
    ZINC000098208753    		 4 C28 H36 Cl2 F3 N6 O8 P InChI=1S/C28H36Cl2F3N6O8P
    /c1-4-34-27(43)38(15-5-14
    -37(2)3)48(46,17-18-6-10-
    20(11-7-18)35-26(42)28(31
    ,32)33)47-23(22(16-40)36-
    25(41)24(29)30)19-8-12-21
    (13-9-19)39(44)45/h6-13,2
    2-24,40H,4-5,14-17H2,1-3H
    3,(H,34,43)(H,35,42)(H,36
    ,41)/t22-,23+,48+/m1/s1;
    SITLNJAUKLVJOA-CTQJRONWSA-N    		 CCNC(=O)N(CCCN(C)C)[P@](=O)(Cc1ccc(NC(=O
    )C(F)(F)F)cc1)O[C@H]([C@@H](CO)NC(=O)C(C
    l)Cl)c2ccc(cc2)[N+]([O-])=O; CCNC(=O)N(C
    CCN(C)C)[P@](=O)(Cc1ccc(cc1)NC(=O)C(F)(F
    )F)O[C@@H](c2ccc(cc2)[N+](=O)[O-])[C@@H]
    (CO)NC(=O)C(Cl)Cl; FC(F)(F)C(=O)Nc1ccc(c
    c1)CP(=O)(OC(c2ccc(cc2)[N+]([O-])=O)C(NC
    (=O)C(Cl)Cl)CO)N(C(=O)NCC)CCCN(C)C; CCNC
    (=O)N(CCCN(C)C)P(=O)(Cc1ccc(cc1)NC(=O)C(
    F)(F)F)OC(c2ccc(cc2)[N+](=O)[O-])C(CO)NC
    (=O)C(Cl)Cl; CCNC(=O)N(CCCN(C)C)[P](=O)(
    Cc1ccc(NC(=O)C(F)(F)F)cc1)O[CH]([CH](CO)
    NC(=O)C(Cl)Cl)c2ccc(cc2)[N+]([O-])=O    		 [1-(3-DIMETHYLAMINO-PROPYL)-3-ETHYL-UREIDO]-[4-(2,2,2-TRIFLUORO-ACETYLAMINO)-BENZYL]PHOSPHINIC ACID-2-(2,2-DIHYDRO-ACETYLAMINO)-3-HYDROXY-1-(4-NITROPHENYL)-PROPYL ESTER
    16447 CPF
    CHEMBL8
    DB00537
    ZINC000000020220    		 8 C17 H18 F N3 O3 InChI=1S/C17H18FN3O3/c18-
    13-7-11-14(8-15(13)20-5-3
    -19-4-6-20)21(10-1-2-10)9
    -12(16(11)22)17(23)24/h7-
    10,19H,1-6H2,(H,23,24);
    MYSWGUAQZAJSOK-UHFFFAOYSA-N    		 OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C
    1=O; O=C(O)C=3C(=O)c1c(cc(c(F)c1)N2CCNCC
    2)N(C=3)C4CC4; c1c2c(cc(c1F)N3CCNCC3)N(C
    =C(C2=O)C(=O)O)C4CC4    		 1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID;
    ciprofloxacin
    16448 CPG 0 C10 H14 N5 O8 P InChI=1/C10H14N5O8P/c11-1
    0-13-7-4(8(18)14-10)12-2-
    15(7)9-6(17)5(16)3(23-9)1
    -22-24(19,20)21/h2-3,5-6,
    9,16-17H,1H2,(H2,19,20,21
    )(H3,11,13,14,18)/t3-,5-,
    6-,9-/m1/s1/f/h14,19-20H,
    11H2;
    RQFCJASXJCIDSX-RRSMAADQDM    		 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P]
    (O)(O)=O)[C@@H](O)[C@H]3O; NC1=Nc2n(cnc2
    C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)
    [CH]3O; O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3
    O)COP(=O)(O)O; c1nc2c(n1C3C(C(C(O3)COP(=
    O)(O)O)O)O)N=C(NC2=O)N; c1nc2c(n1[C@H]3[
    C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=
    C(NC2=O)N    		 GUANOSINE-5'-PHOSPHATE
    16449 CPH
    ZINC000005664819    		 0 C21 H24 O9 InChI=1S/C21H24O9/c1-7-12
    (23)6-10-4-9-5-11(21(30-3
    )20(29)16(25)8(2)22)17(26
    )19(28)14(9)18(27)13(10)1
    5(7)24/h4,6,8,11,16-17,21
    -27H,5H2,1-3H3/t8-,11-,16
    +,17+,21+/m1/s1;
    AOCJXLJIUYHXRS-PKRZCTMMSA-N    		 CO[CH]([CH]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C
    (=O)[CH]1O)C(=O)[CH](O)[CH](C)O; Cc1c(cc
    2cc3c(c(c2c1O)O)C(=O)[C@H]([C@@H](C3)[C@
    @H](C(=O)[C@H]([C@@H](C)O)O)OC)O)O; CO[C
    @@H]([C@@H]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C
    (=O)[C@H]1O)C(=O)[C@@H](O)[C@@H](C)O; Cc
    1c(cc2cc3c(c(c2c1O)O)C(=O)C(C(C3)C(C(=O)
    C(C(C)O)O)OC)O)O; CC(O)C(O)C(=O)C(OC)C1C
    c2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)C1O    		 (1S)-5-deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-D-xylulose;
    None
    16450 CPI
    CHEMBL1231898
    ZINC000000157014    		 2 C6 H11 N O2 InChI=1S/C6H11NO2/c8-6(9)
    5-3-1-2-4-7-5/h5,7H,1-4H2
    ,(H,8,9)/t5-/m1/s1;
    HXEACLLIILLPRG-RXMQYKEDSA-N    		 O=C(O)C1NCCCC1; C1CCNC(C1)C(=O)O; OC(=O)
    [C@H]1CCCCN1; C1CCN[C@H](C1)C(=O)O; OC(=
    O)[CH]1CCCCN1    		 6-CARBOXYPIPERIDINE
    16451 CPJ
    ZINC000100035675    		 25 C16 H24 N2 O12 InChI=1S/C16H24N2O12/c1-1
    5(11(19)20)25-5-9(6-26-15
    )29-13(23)17-3-4-18-14(24
    )30-10-7-27-16(2,12(21)22
    )28-8-10/h9-10H,3-8H2,1-2
    H3,(H,17,23)(H,18,24)(H,1
    9,20)(H,21,22)/t9-,10-,15
    +,16+;
    HAVIIPIIAVTNFO-GXZHHNFCSA-N    		 CC1(OCC(CO1)OC(=O)NCCNC(=O)OC2COC(OC2)(C
    )C(=O)O)C(=O)O; C[C@]1(OC[C@@H](CO1)OC(=
    O)NCCNC(=O)O[C@H]2CO[C@](C)(OC2)C(O)=O)C
    (O)=O; O=C(OC1COC(OC1)(C(=O)O)C)NCCNC(=O
    )OC2COC(OC2)(C(=O)O)C; C[C]1(OC[CH](CO1)
    OC(=O)NCCNC(=O)O[CH]2CO[C](C)(OC2)C(O)=O
    )C(O)=O    		 BIS-1,2-{[(Z)-2-CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBAMOYL}-ETHANE
    16452 CPK
    DB07580
    ZINC000100035677    		 6 C18 H26 N2 O12 InChI=1S/C18H26N2O12/c1-1
    7(13(21)22)27-7-11(8-28-1
    7)31-15(25)19-3-5-20(6-4-
    19)16(26)32-12-9-29-18(2,
    14(23)24)30-10-12/h11-12H
    ,3-10H2,1-2H3,(H,21,22)(H
    ,23,24)/t11-,12-,17+,18+;
    GNQQJZKGGHOMBD-RDAHUFKRSA-N    		 C[C]1(OC[CH](CO1)OC(=O)N2CCN(CC2)C(=O)O[
    CH]3CO[C](C)(OC3)C(O)=O)C(O)=O; C[C@@]1(
    OC[C@H](CO1)OC(=O)N2CCN(CC2)C(=O)O[C@H]3
    CO[C@](C)(OC3)C(O)=O)C(O)=O; O=C(OC1COC(
    OC1)(C(=O)O)C)N3CCN(C(=O)OC2COC(OC2)(C(=
    O)O)C)CC3; CC1(OCC(CO1)OC(=O)N2CCN(CC2)C
    (=O)OC3COC(OC3)(C)C(=O)O)C(=O)O    		 BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBONYL}-PIPERAZINE
    16453 CPL
    DB02306    		 386 C42 H80 N O8 P InChI=1S/C42H80NO8P/c1-6-
    8-10-12-14-16-18-20-21-23
    -25-27-29-31-33-35-42(45)
    51-40(39-50-52(46,47)49-3
    7-36-43(3,4)5)38-48-41(44
    )34-32-30-28-26-24-22-19-
    17-15-13-11-9-7-2/h14,16,
    20-21,40H,6-13,15,17-19,2
    2-39H2,1-5H3/b16-14-,21-2
    0-/t40-/m1/s1;
    JLPULHDHAOZNQI-ZTIMHPMXSA-N    		 O=C(OCC(OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)CO
    P([O-])(=O)OCC[N+](C)(C)C)CCCCCCCCCCCCCC
    C; CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])
    OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC
    ; CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])
    (=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CC
    CCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](
    [O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=
    C/C/C=C\CCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@
    H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O
    )CCCCCCC\C=C/C\C=C/CCCCC    		 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE;
    PALMITOYL-LINOLEOYL PHOSPHATIDYLCHOLINE
    16454 CPM
    ZINC000003874901    		 1 C11 H16 N2 O2 S InChI=1S/C11H16N2O2S/c1-1
    6(12,13)8-10(11(14)15)7-9
    -5-3-2-4-6-9/h2-6,10,12-1
    3H,7-8H2,1H3,(H,14,15)/t1
    0-/m1/s1;
    FKHYVJWYNYZPCA-SNVBAGLBSA-N    		 O=C(O)C(CS(=N)(=N)C)Cc1ccccc1; CS(=N)(=N
    )C[C@@H](Cc1ccccc1)C(=O)O; C[S](=N)(=N)C
    [C@@H](Cc1ccccc1)C(O)=O; C[S](=N)(=N)C[C
    H](Cc1ccccc1)C(O)=O; CS(=N)(=N)CC(Cc1ccc
    cc1)C(=O)O    		 S-(2-CARBOXY-3-PHENYLPROPYL)THIODIIMINE-S-METHANE
    16455 CPN 0 C10 H16 N5 O4 InChI=1S/C10H15N5O4/c11-2
    -4-14(6-9(17)18)8(16)5-15
    -3-1-7(12)13-10(15)19/h1,
    3H,2,4-6,11H2,(H,17,18)(H
    2,12,13,19)/p+1;
    MFPUAOSBORLXTD-UHFFFAOYSA-O    		 C1=CN(C(=O)N=C1N)CC(=O)N(CC[NH3+])CC(=O)
    O; O=C(N(CC(=O)O)CC[NH3+])CN1C=CC(=NC1=O
    )N; NC1=NC(=O)N(CC(=O)N(CC[NH3+])CC(O)=O
    )C=C1    		 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE
    16456 CPO 1 C35 H53 Fe N6 O13 InChI=1S/C35H53N6O13.Fe/c
    1-23(11-17-42)20-30(45)39
    (51)14-5-8-27-33(48)38-28
    (34(49)37-27)9-6-15-40(52
    )32(47)22-25(3)13-19-54-3
    5(50)29(36-26(4)44)10-7-1
    6-41(53)31(46)21-24(2)12-
    18-43;/h20-22,27-29,42-43
    H,5-19H2,1-4H3,(H,36,44)(
    H,37,49)(H,38,48);/q-3;+3
    /b23-20+,24-21+,25-22+;/t
    27-,28-,29+;/m0./s1;
    FQIVLXIUJLOKPL-FMHWUFKWSA-N    		 CC(=O)N[CH]1CCC[N]2O[Fe]3|45(|O=C(C=C(C)
    CCO)[N](CCC[CH]6NC(=O)[CH](CCC[N](O3)C(=
    O|4)C=C(C)CCOC1=O)NC6=O)O5)|O=C2C=C(C)CC
    O; CC(=O)N[C@@H]1CCC[N@]2O[Fe]3|45(|O=C(
    \C=C(/C)CCO)[N@](CCC[C@@H]6NC(=O)[C@H](C
    CC[N@](O3)C(=O|4)\C=C(C)\CCOC1=O)NC6=O)O
    5)|O=C2\C=C(C)\CCO; CC1=CC2=O[Fe]345(O=C
    (N(O3)CCCC6C(=O)NC(CCCN2O4)C(=O)N6)C=C(C
    )CCO)O=C(N(O5)CCCC(C(=O)OCC1)NC(=O)C)C=C
    (C)CCO; C/C/1=C\C2=O[Fe]345(O=C(N(O3)CCC
    [C@H]6C(=O)N[C@@H](CCCN2O4)C(=O)N6)C=C(C
    )CCO)O=C(N(O5)CCC[C@H](C(=O)OCC1)NC(=O)C
    )C=C(C)CCO    		 COPROGEN
    16457 CPP 0 C7 H12 O InChI=1S/C7H12O/c1-6(5-8)
    4-7-2-3-7/h5-7H,2-4H2,1H3
    /t6-/m0/s1;
    NOQCSSAEKDLHCI-LURJTMIESA-N    		 C[C@@H](CC1CC1)C=O; CC(CC1CC1)C=O; O=CC(
    C)CC1CC1; C[CH](CC1CC1)C=O    		 2-CYCLOPROPYLMETHYLENEPROPANAL
    16458 CPQ
    DB01890
    ZINC000169615617    		 17 C42 H75 N3 O15 InChI=1S/C42H75N3O15/c1-2
    2(26-9-10-27-25-8-7-23-18
    -24(48)12-13-41(23,2)28(2
    5)19-31(51)42(26,27)3)6-1
    1-32(52)45(16-4-14-43-39(
    59)37(57)35(55)33(53)29(4
    9)20-46)17-5-15-44-40(60)
    38(58)36(56)34(54)30(50)2
    1-47/h22-31,33-38,46-51,5
    3-58H,4-21H2,1-3H3,(H,43,
    59)(H,44,60)/t22-,23-,24-
    ,25+,26-,27+,28+,29-,30-,
    31+,33-,34-,35+,36+,37-,3
    8-,41+,42-/m1/s1;
    OJSUWTDDXLCUFR-HGZMBBKESA-N    		 C[C@H](CCC(=O)N(CCCNC(=O)[C@@H]([C@H]([C
    @@H]([C@@H](CO)O)O)O)O)CCCNC(=O)[C@@H]([
    C@H]([C@@H]([C@@H](CO)O)O)O)O)[C@H]1CC[C
    @@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[
    C@@]3(CC[C@H](C4)O)C)O)C; CC(CCC(=O)N(CC
    CNC(=O)C(C(C(C(CO)O)O)O)O)CCCNC(=O)C(C(C
    (C(CO)O)O)O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC
    (C4)O)C)O)C; O=C(NCCCN(C(=O)CCC(C4CCC3C2
    C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C)CCCNC(=O
    )C(O)C(O)C(O)C(O)CO)C(O)C(O)C(O)C(O)CO;
    C[C@H](CCC(=O)N(CCCNC(=O)[C@H](O)[C@@H](
    O)[C@H](O)[C@H](O)CO)CCCNC(=O)[C@H](O)[C
    @@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2
    [C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]
    3C[C@H](O)[C@]12C; C[CH](CCC(=O)N(CCCNC(
    =O)[CH](O)[CH](O)[CH](O)[CH](O)CO)CCCNC(
    =O)[CH](O)[CH](O)[CH](O)[CH](O)CO)[CH]1C
    C[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3
    C[CH](O)[C]12C    		 N,N-BIS(3-D-GLUCONAMIDOPROPYL)DEOXYCHOLAMIDE;
    DEOXY-BIGCHAP
    16459 CPR
    DB03948    		 7 C10 H13 Cl N4 O7 P InChI=1S/C10H12ClN4O7P/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-7(17)6(16)4(22-10)1
    -21-23(18,19)20/h2-4,6-7,
    10,16-17H,1H2,(H2,18,19,2
    0)/p+1/t4-,6-,7-,10-/m1/s
    1;
    ALOBOMYIOYNCBS-KQYNXXCUSA-O    		 c1[nH+]c(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)
    (O)O)O)O)Cl; O[C@H]1[C@@H](O)[C@@H](O[C@
    @H]1CO[P](O)(O)=O)n2cnc3c(Cl)[nH+]cnc23;
    O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n
    2cnc3c(Cl)[nH+]cnc23; c1[nH+]c(c2c(n1)n(
    cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)
    (O)O)O)O)Cl; Clc1c2ncn(c2nc[nH+]1)C3OC(C
    (O)C3O)COP(=O)(O)O    		 6-CHLOROPURINE RIBOSIDE, 5'-MONOPHOSPHATE
    16460 CPS
    CHEMBL450950    		 22 C32 H58 N2 O7 S InChI=1S/C32H58N2O7S/c1-2
    1(8-11-29(38)33-14-6-15-3
    4(4,5)16-7-17-42(39,40)41
    )24-9-10-25-30-26(20-28(3
    7)32(24,25)3)31(2)13-12-2
    3(35)18-22(31)19-27(30)36
    /h21-28,30,35-37H,6-20H2,
    1-5H3,(H-,33,38,39,40,41)
    /t21-,22+,23-,24-,25+,26+
    ,27-,28+,30+,31+,32-/m1/s
    1;
    UMCMPZBLKLEWAF-BCTGSCMUSA-N    		 CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-]
    )C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)
    C; C[C@H](CCC(=O)NCCC[N+](C)(C)CCC[S]([O
    -])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C
    [C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O
    )[C@]12C; C[C@H](CCC(=O)NCCC[N+](C)(C)CC
    CS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@
    H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[
    C@H](C4)O)C)O)O)C; C[CH](CCC(=O)NCCC[N+]
    (C)(C)CCC[S]([O-])(=O)=O)[CH]1CC[CH]2[CH
    ]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[C
    H](O)[C]12C; [O-]S(=O)(=O)CCC[N+](C)(C)C
    CCNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C
    1CC(O)C23C)C    		 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE;
    CHAPS
    16461 CPT
    DB00515    		 52 Cl2 H6 N2 Pt InChI=1S/2ClH.2H3N.Pt/h2*
    1H;2*1H3;/q;;;;+2/p-2;
    LXZZYRPGZAFOLE-UHFFFAOYSA-L    		 [NH3][Pt]([NH3])(Cl)Cl; [Pt](N)(N)(Cl)Cl
    ; N|[Pt](|N)(Cl)Cl    		 Cisplatin;
    diammine(dichloro)platinum
    16462 CPU
    CHEMBL1231909
    DB04213
    ZINC000002047156    		 2 C16 H24 N2 O InChI=1S/C16H24N2O/c19-16
    (18-15-11-5-2-6-12-15)17-
    13-7-10-14-8-3-1-4-9-14/h
    1,3-4,8-9,15H,2,5-7,10-13
    H2,(H2,17,18,19);
    HBTZVNKXMFGOOJ-UHFFFAOYSA-N    		 c1ccc(cc1)CCCNC(=O)NC2CCCCC2; O=C(NC1CCC
    CC1)NCCCc2ccccc2; O=C(NCCCc1ccccc1)NC2CC
    CCC2    		 N-CYCLOHEXYL-N'-(PROPYL)PHENYL UREA
    16463 CPV
    DB07581
    ZINC000033821259    		 0 C15 H29 N O3 InChI=1S/C15H29NO3/c1-10(
    2)12(15(18)19)9-14(17)13(
    16)8-11-6-4-3-5-7-11/h10-
    14,17H,3-9,16H2,1-2H3,(H,
    18,19)/t12-,13-,14-/m0/s1;
    SRFUYEFGHOTBHV-IHRRRGAJSA-N    		 CC(C)[CH](C[CH](O)[CH](N)CC1CCCCC1)C(O)=
    O; O=C(O)C(C(C)C)CC(O)C(N)CC1CCCCC1; CC(
    C)[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(O)
    =O; CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)N
    )O)C(=O)O; CC(C)C(CC(C(CC1CCCCC1)N)O)C(=
    O)O    		 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOPROPYL-HEXANOIC ACID;
    (2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(1-methylethyl)hexanoic acid
    16464 CPW
    CHEMBL337577
    DB03240
    ZINC000001490608    		 3 C10 H13 N3 O4 InChI=1S/C10H13N3O4/c11-6
    (9(15)16)4-13-7-3-1-2-5(7
    )8(14)12-10(13)17/h6H,1-4
    ,11H2,(H,15,16)(H,12,14,1
    7)/t6-/m0/s1;
    VSGUEKZRMJVQOH-LURJTMIESA-N    		 N[C@@H](CN1C(=O)NC(=O)C2=C1CCC2)C(O)=O;
    O=C(O)C(N)CN1C2=C(C(=O)NC1=O)CCC2; C1CC2
    =C(C1)N(C(=O)NC2=O)CC(C(=O)O)N; C1CC2=C(
    C1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N; N[CH](
    CN1C(=O)NC(=O)C2=C1CCC2)C(O)=O    		 (S)-2-AMINO-3-(1,3,5,7-PENTAHYDRO-2,4-DIOXO-CYCLOPENTA[E]PYRIMIDIN-1-YL) PROIONIC ACID
    16465 CPX
    DB07582
    ZINC000033821260    		 1 C24 H38 N4 O4 InChI=1S/C24H38N4O4/c1-15
    (2)19(27-23(32)25-17-6-3-
    4-7-17)22(31)28-13-10-18(
    26-21(30)16-8-9-16)20(28)
    24(14-29)11-5-12-24/h14-2
    0H,3-13H2,1-2H3,(H,26,30)
    (H2,25,27,32)/t18-,19-,20
    -/m0/s1;
    GCDRFILPPBOJLM-UFYCRDLUSA-N    		 CC(C)[C@H](NC(=O)NC1CCCC1)C(=O)N2CC[C@H]
    (NC(=O)C3CC3)[C@H]2C4(CCC4)C=O; CC(C)[C@
    @H](C(=O)N1CC[C@@H]([C@H]1C2(CCC2)C=O)NC
    (=O)C3CC3)NC(=O)NC4CCCC4; CC(C)[CH](NC(=
    O)NC1CCCC1)C(=O)N2CC[CH](NC(=O)C3CC3)[CH
    ]2C4(CCC4)C=O; O=C(N2C(C(NC(=O)C1CC1)CC2
    )C3(C=O)CCC3)C(NC(=O)NC4CCCC4)C(C)C; CC(
    C)C(C(=O)N1CCC(C1C2(CCC2)C=O)NC(=O)C3CC3
    )NC(=O)NC4CCCC4    		 N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO}-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDINYL]CYCLOPROPANECARBOXAMIDE
    16466 CPY
    ZINC000002046881    		 0 C15 H24 N2 O2 InChI=1S/C15H24N2O2/c16-1
    3(10-12-6-2-1-3-7-12)14(1
    8)11-17-9-5-4-8-15(17)19/
    h4-5,8-9,12-14,18H,1-3,6-
    7,10-11,16H2/t13-,14-/m0/
    s1;
    HPKPZSBYICLNNF-KBPBESRZSA-N    		 N[C@@H](CC1CCCCC1)[C@@H](O)CN2C=CC=CC2=O
    ; N[CH](CC1CCCCC1)[CH](O)CN2C=CC=CC2=O;
    C1CCC(CC1)CC(C(CN2C=CC=CC2=O)O)N; C1CCC(
    CC1)C[C@@H]([C@H](CN2C=CC=CC2=O)O)N; O=C
    1C=CC=CN1CC(O)C(N)CC2CCCCC2    		 1-(3-AMINO-4-CYCLOHEXYL-2-HYDROXYBUTYL)PYRIDIN-2(1H)-ONE
    16467 CPZ
    CHEMBL1231913
    DB02974
    ZINC000005974211    		 20 C9 H7 Cl N2 InChI=1S/C9H7ClN2/c10-8-3
    -1-7(2-4-8)9-5-11-6-12-9/
    h1-6H,(H,11,12);
    DVKIFCXVRCGAEE-UHFFFAOYSA-N    		 Clc2ccc(c1cncn1)cc2; Clc1ccc(cc1)c2[nH]c
    nc2; c1cc(ccc1c2cnc[nH]2)Cl    		 4-(4-CHLOROPHENYL)IMIDAZOLE
    16468 CQ0
    CHEMBL2087500
    ZINC000084742642    		 1 C21 H24 N4 O InChI=1S/C21H24N4O/c1-13-
    5-6-15(19(26)22-16-7-8-16
    )11-17(13)14-9-10-25-18(1
    2-14)23-24-20(25)21(2,3)4
    /h5-6,9-12,16H,7-8H2,1-4H
    3,(H,22,26);
    QOUXRSOLEJEKEB-UHFFFAOYSA-N    		 O=C(NC1CC1)c4cc(c3ccn2c(nnc2C(C)(C)C)c3)
    c(cc4)C; Cc1ccc(cc1c2ccn3c(c2)nnc3C(C)(C
    )C)C(=O)NC4CC4    		 3-(3-tert-butyl[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-4-methylbenzamide
    16469 CQ1
    ZINC000098208754    		 0 C15 H16 N6 O4 InChI=1S/C15H16N6O4/c1-8(
    22)13(16)14-18-11(15(25)2
    1(14)7-12(23)24)6-9-2-4-1
    0(5-3-9)19-20-17/h2-6,8,1
    3,22H,7,16H2,1H3,(H,23,24
    )/b11-6-/t8-,13+/m1/s1;
    DTMONCBSKCLGRG-NGDPAIJVSA-N    		 C[C@H]([C@@H](C1=N/C(=C\c2ccc(cc2)N=[N+]
    =[N-])/C(=O)N1CC(=O)O)N)O; C[CH](O)[CH](
    N)C1=NC(=Cc2ccc(cc2)N=[N+]=[N-])C(=O)N1C
    C(O)=O; C[C@@H](O)[C@H](N)C1=N\C(=C/c2cc
    c(cc2)N=[N+]=[N-])C(=O)N1CC(O)=O; O=C1C(
    \N=C(N1CC(=O)O)C(N)C(O)C)=C\c2ccc(/N=[N+
    ]=[N-])cc2; CC(C(C1=NC(=Cc2ccc(cc2)N=[N+
    ]=[N-])C(=O)N1CC(=O)O)N)O    		 [(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-azidobenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid;
    PEPTIDE DERIVED CHROMOPHORE
    16470 CQ2 0 C15 H18 N4 O4 InChI=1S/C15H18N4O4/c1-8(
    20)13(17)14-18-11(15(23)1
    9(14)7-12(21)22)6-9-2-4-1
    0(16)5-3-9/h2-6,8,13,20H,
    7,16-17H2,1H3,(H,21,22)/t
    8-,13+/m1/s1;
    HNVLCUZQPYOAQU-OQPBUACISA-N    		 O=C1C(\N=C(N1CC(=O)O)C(N)C(O)C)=C\c2ccc(
    N)cc2; C[C@H]([C@@H](C1=N/C(=C\c2ccc(cc2
    )N)/C(=O)N1CC(=O)O)N)O; CC(C(C1=NC(=Cc2c
    cc(cc2)N)C(=O)N1CC(=O)O)N)O; C[C@@H](O)[
    C@H](N)C1=N\C(=C/c2ccc(N)cc2)C(=O)N1CC(O
    )=O; C[CH](O)[CH](N)C1=NC(=Cc2ccc(N)cc2)
    C(=O)N1CC(O)=O    		 {(4Z)-4-(4-aminobenzylidene)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
    PEPTIDE DERIVED CHROMOPHORE
    16471 CQ3
    CHEMBL3590119
    ZINC000263620632    		 1 C18 H22 Cl N5 O2 InChI=1S/C18H22ClN5O2/c1-
    2-16(25)22-14-5-3-4-6-15(
    14)23-17-13(19)11-20-18(2
    4-17)21-12-7-9-26-10-8-12
    /h3-6,11-12H,2,7-10H2,1H3
    ,(H,22,25)(H2,20,21,23,24
    );
    JZDAKZQIQGCCGO-UHFFFAOYSA-N    		 CCC(=O)Nc1ccccc1Nc2nc(NC3CCOCC3)ncc2Cl;
    CCC(=O)Nc1ccccc1Nc2c(cnc(n2)NC3CCOCC3)Cl    		 N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide
    16472 CQ4 4 Cr O4 InChI=1S/Cr.4O/q;;;2*-1;
    ZCDOYSPFYFSLEW-UHFFFAOYSA-N    		 [O-][Cr]([O-])(=O)=O; [O-][Cr](=O)(=O)[O
    -]    		 Chromate;
    Dioxido(dioxo)chromium
    16473 CQ5
    CHEMBL4294359    		 2 C26 H37 N5 O3 InChI=1S/C26H37N5O3/c1-21
    (22-7-3-2-4-8-22)17-24(32
    )30-14-9-26(34,10-15-30)1
    9-31-20-28-23(18-25(31)33
    )27-11-16-29-12-5-6-13-29
    /h2-4,7-8,18,20-21,27,34H
    ,5-6,9-17,19H2,1H3/t21-/m
    1/s1;
    VJDZJAUBPMXVAF-OAQYLSRUSA-N    		 C[C@H](CC(=O)N1CCC(O)(CC1)CN2C=NC(=CC2=O
    )NCCN3CCCC3)c4ccccc4; C[CH](CC(=O)N1CCC(
    O)(CC1)CN2C=NC(=CC2=O)NCCN3CCCC3)c4ccccc
    4; CC(CC(=O)N1CCC(CC1)(CN2C=NC(=CC2=O)NC
    CN3CCCC3)O)c4ccccc4; C[C@H](CC(=O)N1CCC(
    CC1)(CN2C=NC(=CC2=O)NCCN3CCCC3)O)c4ccccc
    4    		 3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one
    16474 CQ6
    CHEMBL3590112
    ZINC000263620583    		 1 C14 H22 N4 O3 S InChI=1S/C14H22N4O3S/c1-2
    -22(19,20)18-6-3-11-9-15-
    14(17-13(11)10-18)16-12-4
    -7-21-8-5-12/h9,12H,2-8,1
    0H2,1H3,(H,15,16,17);
    IYULUKZVVYXBLY-UHFFFAOYSA-N    		 CC[S](=O)(=O)N1CCc2cnc(NC3CCOCC3)nc2C1;
    CCS(=O)(=O)N1CCc2cnc(nc2C1)NC3CCOCC3    		 7-ethylsulfonyl-N-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
    16475 CQ7
    CHEMBL4062218    		 1 C28 H28 N6 O4 InChI=1S/C28H28N6O4/c1-15
    -31-21-10-8-16(12-23(21)3
    7-15)19-14-30-25-24(19)27
    (38-18-6-4-5-7-18)34-28(3
    3-25)32-20-11-9-17(26(35)
    29-2)13-22(20)36-3/h8-14,
    18H,4-7H2,1-3H3,(H,29,35)
    (H2,30,32,33,34);
    CWJLAVRXVFHDSJ-UHFFFAOYSA-N    		 CNC(=O)c1ccc(Nc2nc3[nH]cc(c4ccc5nc(C)oc5
    c4)c3c(OC6CCCC6)n2)c(OC)c1; Cc1nc2c(o1)c
    c(cc2)c3cnc5c3c(nc(Nc4c(OC)cc(cc4)C(NC)=
    O)n5)OC6CCCC6; Cc1nc2ccc(cc2o1)c3c[nH]c4
    c3c(nc(n4)Nc5ccc(cc5OC)C(=O)NC)OC6CCCC6    		 4-{[4-(cyclopentyloxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}-3-methoxy-N-methylbenzamide
    16476 CQ8
    CHEMBL3590115
    ZINC000230507624    		 1 C18 H21 Cl N4 O2 InChI=1S/C18H21ClN4O2/c1-
    20-18(24)13-4-2-3-5-15(13
    )23-16-10-17(21-11-14(16)
    19)22-12-6-8-25-9-7-12/h2
    -5,10-12H,6-9H2,1H3,(H,20
    ,24)(H2,21,22,23);
    OYYNQAPQYQZOFQ-UHFFFAOYSA-N    		 CNC(=O)c1ccccc1Nc2cc(ncc2Cl)NC3CCOCC3; C
    NC(=O)c1ccccc1Nc2cc(NC3CCOCC3)ncc2Cl    		 2-[[5-chloranyl-2-(oxan-4-ylamino)pyridin-4-yl]amino]-N-methyl-benzamide
    16477 CQ9
    ZINC000004995794    		 2 C17 H14 N2 O3 InChI=1S/C17H14N2O3/c1-19
    -15(20)12-9-5-6-10-13(12)
    18-16(21)17(19)14(22-17)1
    1-7-3-2-4-8-11/h2-10,14H,
    1H3,(H,18,21)/t14-,17+/m0
    /s1;
    APLKWZASYUZSBL-WMLDXEAASA-N    		 CN1C(=O)c2ccccc2NC(=O)[C@@]13O[C@H]3c4cc
    ccc4; CN1C(=O)c2ccccc2NC(=O)[C]13O[CH]3c
    4ccccc4; CN1C(=O)c2ccccc2NC(=O)C13C(O3)c
    4ccccc4; CN1C(=O)c2ccccc2NC(=O)[C@]13[C@
    @H](O3)c4ccccc4    		 (3~{R},3'~{S})-4-methyl-3'-phenyl-spiro[1~{H}-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione
    16478 CQA
    CHEMBL682
    DB00613
    ZINC000000608172    		 9 C20 H22 Cl N3 O InChI=1S/C20H22ClN3O/c1-3
    -24(4-2)13-14-11-16(6-8-2
    0(14)25)23-18-9-10-22-19-
    12-15(21)5-7-17(18)19/h5-
    12,25H,3-4,13H2,1-2H3,(H,
    22,23);
    OVCDSSHSILBFBN-UHFFFAOYSA-N    		 Clc1cc2nccc(c2cc1)Nc3cc(c(O)cc3)CN(CC)CC
    ; CCN(CC)Cc1cc(ccc1O)Nc2ccnc3c2ccc(c3)Cl
    ; CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O    		 4-[(7-CHLOROQUINOLIN-4-YL)AMINO]-2-[(DIETHYLAMINO)METHYL]PHENOL;
    AMODIAQUINE;
    FLAVOQUINE
    16479 CQB
    CHEMBL4442450    		 1 C12 H19 N O8 InChI=1S/C12H19NO8/c1-6(2
    )5-7(10(16)17)13-12(20)21
    -8(11(18)19)3-4-9(14)15/h
    6-8H,3-5H2,1-2H3,(H,13,20
    )(H,14,15)(H,16,17)(H,18,
    19)/t7-,8-/m0/s1;
    WQDZXAWSGIQGKR-YUMQZZPRSA-N    		 CC(C)CC(C(=O)O)NC(=O)OC(CCC(=O)O)C(=O)O;
    CC(C)C[C@@H](C(=O)O)NC(=O)O[C@@H](CCC(=
    O)O)C(=O)O; CC(C)C[CH](NC(=O)O[CH](CCC(O
    )=O)C(O)=O)C(O)=O; CC(C)C[C@H](NC(=O)O[C
    @@H](CCC(O)=O)C(O)=O)C(O)=O    		 (2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyloxy]pentanedioic acid
    16480 CQC 1 C21 H17 N3 O4 InChI=1S/C21H17N3O4/c1-12
    -17(21(28)23(2)22-12)18(2
    5)14-8-9-15-16(10-14)20(2
    7)24(19(15)26)11-13-6-4-3
    -5-7-13/h3-10,25H,11H2,1-
    2H3/b18-17-;
    ZWUMMDOCWXLHBD-ZCXUNETKSA-N    		 CN1N=C(C)C(=C(O)/c2ccc3C(=O)N(Cc4ccccc4)
    C(=O)c3c2)\C1=O; CC\1=NN(C(=O)/C1=C(/c2c
    cc3c(c2)C(=O)N(C3=O)Cc4ccccc4)\O)C; CN1N
    =C(C)C(=C(O)c2ccc3C(=O)N(Cc4ccccc4)C(=O)
    c3c2)C1=O; CC1=NN(C(=O)C1=C(c2ccc3c(c2)C
    (=O)N(C3=O)Cc4ccccc4)O)C    		 5-[(~{Z})-(1,3-dimethyl-5-oxidanylidene-pyrazol-4-ylidene)-oxidanyl-methyl]-2-(phenylmethyl)isoindole-1,3-dione
    16481 CQD
    CHEMBL337173
    DB17038
    ZINC000100002044    		 1 C15 H16 Cl N3 O3 InChI=1S/C15H16ClN3O3/c16
    -11-13(18-4-5-19-6-8-22-9
    -7-19)15(21)12-10(14(11)2
    0)2-1-3-17-12/h1-3,18H,4-
    9H2;
    BMKPVDQDJQWBPD-UHFFFAOYSA-N    		 ClC=3C(=O)c1cccnc1C(=O)C=3NCCN2CCOCC2; c
    1cc2c(nc1)C(=O)C(=C(C2=O)Cl)NCCN3CCOCC3;
    ClC1=C(NCCN2CCOCC2)C(=O)c3ncccc3C1=O    		 6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,8-dione
    16482 CQE
    CHEMBL5283675
    ZINC000201737145    		 2 C30 H28 F3 N5 O3 S2 InChI=1S/C30H28F3N5O3S2/c
    1-17(39)35-26-15-19(9-12-
    34-26)29-28(36-30(42-29)1
    8-10-13-38(14-11-18)21-6-
    7-21)22-3-2-4-24(27(22)33
    )37-43(40,41)25-16-20(31)
    5-8-23(25)32/h2-5,8-9,12,
    15-16,18,21,37H,6-7,10-11
    ,13-14H2,1H3,(H,34,35,39);
    WXOCHOSJBRDQIZ-UHFFFAOYSA-N    		 CC(=O)Nc1cc(ccn1)c2sc(nc2c3cccc(N[S](=O)
    (=O)c4cc(F)ccc4F)c3F)C5CCN(CC5)C6CC6; CC
    (=O)Nc1cc(ccn1)c2c(nc(s2)C3CCN(CC3)C4CC4
    )c5cccc(c5F)NS(=O)(=O)c6cc(ccc6F)F; Fc1c
    c(c(F)cc1)S(=O)(=O)Nc6cccc(c2nc(sc2c3ccn
    c(NC(=O)C)c3)C5CCN(C4CC4)CC5)c6F    		 N-{4-[2-(1-cyclopropylpiperidin-4-yl)-4-(3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)-1,3-thiazol-5-yl]pyridin-2-yl}acetamide
    16483 CQF
    CHEMBL4528047    		 3 C22 H21 Cl N6 InChI=1S/C22H21ClN6/c1-14
    -26-27-22-10-8-20(25-18-6
    -4-17(23)5-7-18)19-11-15(
    3-9-21(19)29(14)22)16-12-
    24-28(2)13-16/h3-7,9,11-1
    3,20,25H,8,10H2,1-2H3/t20
    -/m1/s1;
    MDRXOFSNECSECW-HXUWFJFHSA-N    		 Cc1nnc2n1-c3ccc(cc3C(CC2)Nc4ccc(cc4)Cl)c
    5cnn(c5)C; Cn1cc(cn1)c2ccc3n4c(C)nnc4CC[
    C@@H](Nc5ccc(Cl)cc5)c3c2; Cn1cc(cn1)c2cc
    c3n4c(C)nnc4CC[CH](Nc5ccc(Cl)cc5)c3c2; C
    c1nnc2n1-c3ccc(cc3[C@@H](CC2)Nc4ccc(cc4)
    Cl)c5cnn(c5)C    		 (6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
    16484 CQG
    CHEMBL237459
    ZINC000086012953    		 14 C5 H5 N O InChI=1S/C5H5NO/c7-5-1-3-
    6-4-2-5/h1-4H,(H,6,7);
    GCNTZFIIOFTKIY-UHFFFAOYSA-N    		 Oc1ccncc1; c1cnccc1O pyridin-4-ol
    16485 CQH 4 C26 H29 N3 O4 S InChI=1S/C26H29N3O4S/c1-4
    -7-18-8-5-6-9-20(18)27-24
    (31)21(14-16(2)3)28-23(30
    )19-12-10-17(11-13-19)15-
    22-25(32)29-26(33)34-22/h
    5-6,8-13,16,21H,4,7,14-15
    H2,1-3H3,(H2-,27,28,29,30
    ,31,32,33)/t21-/m0/s1;
    NWLPQCZZJXMUOM-NRFANRHFSA-N    		 CCCc1ccccc1NC(=O)[C@H](CC(C)C)NC(=O)c2cc
    c(cc2)CC3=[S+]C(=O)N=C3[O-]; CCCc1ccccc1
    NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(CC3=[S+]C
    (=O)N=C3[O-])cc2; CCCc1ccccc1NC(=O)C(CC(
    C)C)NC(=O)c2ccc(cc2)CC3=[S+]C(=O)N=C3[O-
    ]; CCCc1ccccc1NC(=O)[CH](CC(C)C)NC(=O)c2
    ccc(CC3=[S+]C(=O)N=C3[O-])cc2    		 5-[[4-[[(2~{S})-4-methyl-1-oxidanylidene-1-[(2-propylphenyl)amino]pentan-2-yl]carbamoyl]phenyl]methyl]-2-oxidanylidene-1,3-thiazol-1-ium-4-olate
    16486 CQI 2 C32 H60 O12 S InChI=1S/C32H60O12S/c1-3-
    5-7-9-10-11-12-13-14-15-1
    6-17-19-20-27(33)41-22-25
    (43-28(34)21-18-8-6-4-2)2
    3-42-32-31(37)30(36)29(35
    )26(44-32)24-45(38,39)40/
    h25-26,29-32,35-37H,3-24H
    2,1-2H3,(H,38,39,40)/t25-
    ,26-,29-,30+,31-,32+/m1/s
    1;
    IJGQUULJVRLGQW-CPYLTBOFSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@
    @H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)
    O)O)OC(=O)CCCCCC; CCCCCCCCCCCCCCCC(=O)OC
    C(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)OC(=O
    )CCCCCC; CCCCCCCCCCCCCCCC(=O)OC[CH](CO[C
    H]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH
    ]1O)OC(=O)CCCCCC; CCCCCCCCCCCCCCCC(=O)OC
    [C@H](CO[C@H]1O[C@H](C[S](O)(=O)=O)[C@@H
    ](O)[C@H](O)[C@H]1O)OC(=O)CCCCCC    		 [(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{S})-3-butanoyloxy-2-heptanoyloxy-propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid;
    sulfoquinovosyl diacylglycerol
    16487 CQJ
    CHEMBL4593828
    ZINC000009638365    		 1 C6 H7 N O InChI=1S/C6H7NO/c1-5-2-3-
    7-6(8)4-5/h2-4H,1H3,(H,7,
    8);
    YBDRFJXGJQULGH-UHFFFAOYSA-N    		 Cc1ccnc(c1)O; c1(O)cc(ccn1)C; Cc1ccnc(O)
    c1    		 4-methylpyridin-2-ol
    16488 CQK 1 C7 H6 N6 O2 InChI=1S/C7H6N6O2/c14-7(1
    1-15)5-3-4(1-2-8-5)6-9-12
    -13-10-6/h1-3,15H,(H,11,1
    4)(H,9,10,12,13);
    ICLVJVGNXROVLL-UHFFFAOYSA-N    		 ONC(=O)c1cc(ccn1)c2n[nH]nn2; c1cnc(cc1c2
    n[nH]nn2)C(=O)NO    		 ~{N}-oxidanyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide
    16489 CQL
    CHEMBL497
    DB04815
    ZINC000006409735    		 1 C9 H5 Cl I N O InChI=1S/C9H5ClINO/c10-6-
    4-7(11)9(13)8-5(6)2-1-3-1
    2-8/h1-4,13H;
    QCDFBFJGMNKBDO-UHFFFAOYSA-N    		 c1cc2c(cc(c(c2nc1)O)I)Cl; Ic1c(O)c2ncccc
    2c(Cl)c1; Oc1c(I)cc(Cl)c2cccnc12    		 5-chloro-7-iodoquinolin-8-ol;
    Clioquinol
    16490 CQM
    ZINC000096077636    		 4 C26 H42 N7 O20 P3 S InChI=1S/C26H42N7O20P3S/c
    1-25(2,19(37)22(38)29-5-4
    -14(34)28-6-7-57-15(35)8-
    26(3,41)24(39)40)10-50-56
    (47,48)53-55(45,46)49-9-1
    3-18(52-54(42,43)44)17(36
    )23(51-13)33-12-32-16-20(
    27)30-11-31-21(16)33/h11-
    13,17-19,23,36-37,41H,4-1
    0H2,1-3H3,(H,28,34)(H,29,
    38)(H,39,40)(H,45,46)(H,4
    7,48)(H2,27,30,31)(H2,42,
    43,44)/t13-,17-,18-,19+,2
    3-,26+/m1/s1;
    XYGOWHUIVNMEIA-XBVYHAPZSA-N    		 C(C(SCCNC(CCNC(C(C(COP(OP(=O)(O)OCC1OC(C
    (C1OP(O)(O)=O)O)n2cnc3c2ncnc3N)(O)=O)(C)
    C)O)=O)=O)=O)C(C(O)=O)(C)O; CC(C)(CO[P](
    O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)
    [C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@
    @H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C
    (O)=O; C[C@](CC(=O)SCCNC(=O)CCNC(=O)[C@@
    H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C
    @H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(
    =O)(O)O)O)(C(=O)O)O; CC(C)(CO[P](O)(=O)O
    [P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](
    O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCC
    C(=O)NCCSC(=O)C[C](C)(O)C(O)=O; CC(C)(CO
    P(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2nc
    nc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=
    O)CC(C)(C(=O)O)O)O    		 Citramalyl-CoA
    16491 CQN
    CHEMBL400696
    ZINC000003812918    		 2 C24 H34 N2 O InChI=1S/C24H34N2O/c1-21(
    2)19-27-20-24(25-15-9-10-
    16-25)18-26(23-13-7-4-8-1
    4-23)17-22-11-5-3-6-12-22
    /h3-8,11-14,21,24H,9-10,1
    5-20H2,1-2H3/t24-/m1/s1;
    UIEATEWHFDRYRU-XMMPIXPASA-N    		 CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3;
    CC(C)COC[CH](CN(Cc1ccccc1)c2ccccc2)N3CC
    CC3; CC(C)COC[C@@H](CN(Cc1ccccc1)c2ccccc
    2)N3CCCC3    		 Bepridil
    16492 CQO
    CHEMBL5095897
    ZINC000090609740    		 1 C18 H20 N2 O2 S InChI=1S/C18H20N2O2S/c1-2
    1-12-4-6-16-14(10-12)18(2
    3-9-3-8-19)15-11-13(22-2)
    5-7-17(15)20-16/h4-7,10-1
    1H,3,8-9,19H2,1-2H3;
    ZFOMCSNUEHMROO-UHFFFAOYSA-N    		 COc1ccc2nc3ccc(OC)cc3c(SCCCN)c2c1; COc1c
    cc2c(c1)c(c3cc(ccc3n2)OC)SCCCN    		 3-(2,7-dimethoxyacridin-9-yl)sulfanylpropan-1-amine
    16493 CQP
    DB07583
    ZINC000006745133    		 1 C21 H22 Cl N3 O3 S InChI=1S/C21H22ClN3O3S/c2
    2-17-6-4-15(5-7-17)14-28-
    19-10-18(24-13-19)12-25-2
    9(26,27)21-3-1-2-16-11-23
    -9-8-20(16)21/h1-9,11,18-
    19,24-25H,10,12-14H2/t18-
    ,19+/m0/s1;
    RLNNFNGBXLTQOB-RBUKOAKNSA-N    		 c1cc2cnccc2c(c1)S(=O)(=O)NC[C@@H]3C[C@H]
    (CN3)OCc4ccc(cc4)Cl; Clc1ccc(CO[C@H]2CN[
    C@H](CN[S](=O)(=O)c3cccc4cnccc34)C2)cc1;
    Clc1ccc(CO[CH]2CN[CH](CN[S](=O)(=O)c3cc
    cc4cnccc34)C2)cc1; O=S(=O)(c2c1ccncc1ccc
    2)NCC4NCC(OCc3ccc(Cl)cc3)C4; c1cc2cnccc2
    c(c1)S(=O)(=O)NCC3CC(CN3)OCc4ccc(cc4)Cl    		 (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE
    16494 CQQ
    ZINC000095921432    		 2 C28 H29 N7 O2 InChI=1S/C28H29N7O2/c1-35
    (2)17-5-9-26(36)31-22-12-
    10-20(11-13-22)27(37)32-2
    3-7-3-8-24(18-23)33-28-30
    -16-14-25(34-28)21-6-4-15
    -29-19-21/h3-4,6-8,10-16,
    18-19H,5,9,17H2,1-2H3,(H,
    31,36)(H,32,37)(H,30,33,3
    4);
    UHHXMHJPSLUZFX-UHFFFAOYSA-N    		 CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(c2)
    Nc3nccc(n3)c4cccnc4; CN(C)CCCC(=O)Nc1ccc
    (cc1)C(=O)Nc2cccc(Nc3nccc(n3)c4cccnc4)c2
    ; O=C(Nc1ccc(cc1)C(=O)Nc4cc(Nc2nc(ccn2)c
    3cccnc3)ccc4)CCCN(C)C    		 4-{[4-(dimethylamino)butanoyl]amino}-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
    16495 CQR 0 C13 H13 N3 O4 InChI=1/C13H13N3O4/c14-6-
    11-15-10(13(20)16(11)7-12
    (18)19)5-8-1-3-9(17)4-2-8
    /h1-5,17H,6-7,14H2,(H,18,
    19)/b10-5-/f/h18H;
    IZZXWFHPOZIXIE-IOJAFEJWDP    		 c1cc(ccc1C=C2C(=O)N(C(=N2)CN)CC(=O)O)O;
    c1cc(ccc1\C=C/2\C(=O)N(C(=N2)CN)CC(=O)O)
    O; O=C1C(\N=C(N1CC(=O)O)CN)=C\c2ccc(O)cc
    2; NCC1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=
    O; NCC1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O    		 [(4Z)-2-(AMINOMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID;
    CHROMOPHORE (GLY-TYR-GLY)
    16496 CQS
    CHEMBL4174004    		 2 C15 H17 N7 O3 S InChI=1S/C15H17N7O3S/c16-
    14-13-15(20-8-19-14)22(9-
    21-13)7-12(23)18-6-5-10-1
    -3-11(4-2-10)26(17,24)25/
    h1-4,8-9H,5-7H2,(H,18,23)
    (H2,16,19,20)(H2,17,24,25
    );
    PUMWMJFQZZVYPO-UHFFFAOYSA-N    		 c1cc(ccc1CCNC(=O)Cn2cnc3c2ncnc3N)S(=O)(=
    O)N; Nc1ncnc2n(CC(=O)NCCc3ccc(cc3)[S](N)
    (=O)=O)cnc12; C(NCCc1ccc(cc1)S(N)(=O)=O)
    (Cn3cnc2c3ncnc2N)=O    		 2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
    16497 CQT 1 C14 H19 N7 O2 InChI=1S/C14H19N7O2/c22-1
    4(16-3-1-5-21-6-8-23-9-7-
    21)12-10-11(2-4-15-12)13-
    17-19-20-18-13/h2,4,10H,1
    ,3,5-9H2,(H,16,22)(H,17,1
    8,19,20);
    DTCDEBDILWHQER-UHFFFAOYSA-N    		 O=C(NCCCN1CCOCC1)c2cc(ccn2)c3n[nH]nn3; c
    1cnc(cc1c2n[nH]nn2)C(=O)NCCCN3CCOCC3    		 ~{N}-(3-morpholin-4-ylpropyl)-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide
    16498 CQU
    CHEMBL428963
    DB07584
    ZINC000016052801    		 1 C15 H13 N7 InChI=1S/C15H13N7/c1-9-19
    -15(22-21-9)10-4-2-3-5-12
    (10)20-14-11-6-7-16-13(11
    )17-8-18-14/h2-8H,1H3,(H,
    19,21,22)(H2,16,17,18,20);
    OKGCSZUKOGMZAL-UHFFFAOYSA-N    		 n1c4c(c(nc1)Nc3ccccc3c2nnc(n2)C)ccn4; Cc
    1[nH]c(nn1)c2ccccc2Nc3ncnc4[nH]ccc34; Cc
    1[nH]c(nn1)c2ccccc2Nc3c4cc[nH]c4ncn3    		 N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    16499 CQV
    CHEMBL24510
    ZINC000001531682    		 1 C10 H13 N O2 InChI=1S/C10H13NO2/c1-2-3
    -4-8-5-6-9(10(12)13)11-7-
    8/h5-7H,2-4H2,1H3,(H,12,1
    3);
    DGMPVYSXXIOGJY-UHFFFAOYSA-N    		 CCCCc1ccc(nc1)C(O)=O; CCCCc1ccc(nc1)C(=O
    )O; C(c1ncc(CCCC)cc1)(O)=O    		 5-butylpyridine-2-carboxylic acid
    16500 CQW
    CHEMBL259833
    DB07585
    ZINC000016052800    		 1 C12 H11 Cl N6 InChI=1S/C12H11ClN6/c13-7
    -3-14-11-10(7)12(18-6-17-
    11)19-2-1-8-9(4-19)16-5-1
    5-8/h3,5-6H,1-2,4H2,(H,15
    ,16)(H,14,17,18);
    YFFJXGRXFASBDL-UHFFFAOYSA-N    		 c1c(c2c([nH]1)ncnc2N3CCc4c(nc[nH]4)C3)Cl
    ; c1c(c2c([nH]1)ncnc2[N@]3CCc4c(nc[nH]4)
    C3)Cl; Clc4c1c(ncnc1N3Cc2ncnc2CC3)nc4; C
    lc1c[nH]c2ncnc(N3CCc4[nH]cnc4C3)c12    		 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
    16501 CQX 24 C18 H36 O7 InChI=1S/C18H36O7/c1-2-3-
    4-5-6-7-8-9-10-23-11-12-2
    4-18-17(22)16(21)15(20)14
    (13-19)25-18/h14-22H,2-13
    H2,1H3/t14-,15-,16+,17+,1
    8+/m1/s1;
    VOSUWWUWOMLIMI-ZBRFXRBCSA-N    		 CCCCCCCCCCOCCO[C@@H]1[C@H]([C@H]([C@@H](
    [C@H](O1)CO)O)O)O; CCCCCCCCCCOCCO[CH]1O[
    CH](CO)[CH](O)[CH](O)[CH]1O; CCCCCCCCCCO
    CCOC1C(C(C(C(O1)CO)O)O)O; CCCCCCCCCCOCCO
    [C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1
    O    		 (2S,3S,4S,5S,6R)-2-(2-decoxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;
    3-Oxatridecyl-alpha-D-mannopyranoside
    16502 CQY 4 C21 H26 N4 O4 S InChI=1S/C21H26N4O4S/c1-2
    -29-19-7-14-30-20(19)21(2
    6)24-12-10-22(11-13-24)16
    -5-6-17(25(27)28)18(15-16
    )23-8-3-4-9-23/h5-7,14-15
    H,2-4,8-13H2,1H3;
    LAYJOGOQGVGOCO-UHFFFAOYSA-N    		 CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CC
    CC4)[N+]([O-])=O; CCOc1c(scc1)C(N2CCN(CC
    2)c3cc(c(cc3)[N+]([O-])=O)N4CCCC4)=O; CC
    Oc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC
    4)[N+](=O)[O-]    		 (3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone
    16503 CQZ
    ZINC000042783956    		 1 C9 H12 N2 O3 InChI=1S/C9H12N2O3/c12-5-
    1-3-10-8-6-7(9(13)14)2-4-
    11-8/h2,4,6,12H,1,3,5H2,(
    H,10,11)(H,13,14);
    FWYOTGNTHMHGFK-UHFFFAOYSA-N    		 c1cnc(cc1C(=O)O)NCCCO; OCCCNc1cc(ccn1)C(
    O)=O    		 2-(3-oxidanylpropylamino)pyridine-4-carboxylic acid
    16504 CR
    DB14525    		 5 Cr InChI=1S/Cr/q+3;
    BFGKITSFLPAWGI-UHFFFAOYSA-N    		 [Cr+3] CHROMIUM ION
    16505 CR0
    DB02488
    ZINC000012502163    		 0 C12 H21 N3 O5 InChI=1S/C12H21N3O5/c1-6(
    2)4-8-11(19)15(5-9(17)18)
    12(20,14-8)10(13)7(3)16/h
    6-7,10,16,20H,4-5,13H2,1-
    3H3,(H,17,18)/t7-,10+,12-
    /m1/s1;
    FVQZBMYUTGAMMN-INNHCVQGSA-N    		 O=CCN1C(=O)C(=NC1(O)C(N)C(O)C)CC(C)C; CC
    (C)CC1=N[C](O)([CH](N)[CH](C)O)N(CC(O)=O
    )C1=O; C[C@H]([C@@H]([C@]1(N=C(C(=O)N1CC
    (=O)O)CC(C)C)O)N)O; CC(C)CC1=NC(N(C1=O)C
    C(=O)O)(C(C(C)O)N)O; CC(C)CC1=N[C@](O)([
    C@@H](N)[C@@H](C)O)N(CC(O)=O)C1=O    		 [2-(1-AMINO-2-HYDROXYPROPYL)-2-HYDROXY-4-ISOBUTYL-5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETALDEHYDE;
    1-(2-ETHANONE)-2-HYDROXY-2-(1-AMINO-2-METHYL-2-ETHANOL)-4-(2-DIMETHYL)ETHANE-IMIDAZOLINE-5-ONE;
    CHROMOPHORE (THR-LEU-GLY)
    16506 CR1
    CHEMBL134529
    DB03657
    ZINC000004134468    		 1 C8 H15 N O7 InChI=1S/C8H15NO7/c1-15-8
    (14)9-7-6(13)5(12)4(11)3(
    2-10)16-7/h3-7,10-13H,2H2
    ,1H3,(H,9,14)/t3-,4-,5+,6
    -,7-/m1/s1;
    IZZJOGWXTFEDLL-XUUWZHRGSA-N    		 COC(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]
    1O; COC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C
    @H](O1)CO)O)O)O; COC(=O)N[C@@H]1O[C@H](C
    O)[C@@H](O)[C@H](O)[C@H]1O; O=C(OC)NC1OC
    (C(O)C(O)C1O)CO; COC(=O)NC1C(C(C(C(O1)CO
    )O)O)O    		 N-(methoxycarbonyl)-beta-D-glucopyranosylamine;
    1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCOPYRANOSE;
    N-(methoxycarbonyl)-beta-D-glucosylamine;
    N-(methoxycarbonyl)-D-glucosylamine;
    N-(methoxycarbonyl)-glucosylamine
    16507 CR2
    DB03998
    ZINC000058632170    		 1 C13 H13 N3 O4 InChI=1S/C13H13N3O4/c14-6
    -11-15-10(13(20)16(11)7-1
    2(18)19)5-8-1-3-9(17)4-2-
    8/h1-5,17H,6-7,14H2,(H,18
    ,19)/b10-5-;
    IZZXWFHPOZIXIE-YHYXMXQVSA-N    		 c1cc(ccc1C=C2C(=O)N(C(=N2)CN)CC(=O)O)O;
    c1cc(ccc1\C=C/2\C(=O)N(C(=N2)CN)CC(=O)O)
    O; O=C1C(\N=C(N1CC(=O)O)CN)=C\c2ccc(O)cc
    2; NCC1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=
    O; NCC1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O    		 {(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
    CHROMOPHORE (GLY-TYR-GLY)
    16508 CR3
    CHEMBL64579
    DB03173
    ZINC000033360147    		 1 C20 H21 N3 O2 InChI=1S/C20H21N3O2/c21-2
    0(22)12-8-9-16-13(10-12)1
    1-17(23-16)15-6-3-7-18(19
    (15)24)25-14-4-1-2-5-14/h
    3,6-11,14,23-24H,1-2,4-5H
    2,(H3,21,22);
    CFSQPEBVGUSQII-UHFFFAOYSA-N    		 [O-]c4c(OC1CCCC1)cccc4c3cc2cc(ccc2n3)\C(
    =[NH2+])N; NC(=[NH2+])c1ccc2[nH]c(cc2c1)
    c3cccc(OC4CCCC4)c3[O-]; c1cc(c(c(c1)OC2C
    CCC2)[O-])c3cc4cc(ccc4[nH]3)C(=[NH2+])N    		 2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE;
    CRA_10433
    16509 CR4
    CHEMBL433501
    DB03643
    ZINC000006040624    		 2 C14 H12 N4 O InChI=1S/C14H12N4O/c15-13
    (16)8-5-6-10-11(7-8)18-14
    (17-10)9-3-1-2-4-12(9)19/
    h1-7,19H,(H3,15,16)(H,17,
    18);
    URJKRCBBKTXOHS-UHFFFAOYSA-N    		 [O-]c3ccccc3c2nc1cc(ccc1n2)\C(=[NH2+])N;
    c1ccc(c(c1)c2[nH]c3ccc(cc3n2)C(=[NH2+])
    N)[O-]; NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3c
    cccc3[O-]    		 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}BENZENOLATE;
    CRA_1144
    16510 CR5
    DB01797
    ZINC000012501100    		 0 C6 H10 N3 O5 InChI=1S/C6H9N3O5/c7-2-6(
    14)8-4(12)5(13)9(6)1-3(10
    )11/h14H,1-2,7H2,(H2,8,10
    ,11,12)/p+1/t6-/m1/s1;
    IMYOMVNQPPPJHU-ZCFIWIBFSA-O    		 O=C1C(O)=[N+](CC(=O)O)C(O)(N1)CN; NC[C]1
    (O)NC(=O)C(=[N+]1CC(O)=O)O; C(C(=O)O)[N+
    ]1=C(C(=O)NC1(CN)O)O; C(C(=O)O)[N+]1=C(C
    (=O)N[C@@]1(CN)O)O; NC[C@@]1(O)NC(=O)C(=
    [N+]1CC(O)=O)O    		 (2R)-2-(AMINOMETHYL)-2,4-DIHYDROXY-5-OXO-3-(2-OXOETHYL)-2,5-DIHYDRO-1H-IMIDAZOL-3-IUM
    16511 CR6
    CHEMBL592878
    DB04544
    ZINC000005884195    		 2 C9 H16 N2 O7 InChI=1S/C9H16N2O7/c1-3(1
    3)11-9(8(10)17)7(16)6(15)
    5(14)4(2-12)18-9/h4-7,12,
    14-16H,2H2,1H3,(H2,10,17)
    (H,11,13)/t4-,5-,6+,7-,9+
    /m1/s1;
    BUPVODXECQDZQR-YCOWOFQRSA-N    		 CC(=O)NC1(C(C(C(C(O1)CO)O)O)O)C(=O)N; CC
    (=O)N[C]1(O[CH](CO)[CH](O)[CH](O)[CH]1O)
    C(N)=O; CC(=O)N[C@@]1(O[C@H](CO)[C@@H](O
    )[C@H](O)[C@H]1O)C(N)=O; CC(=O)N[C@]1([C
    @@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O
    )N; O=C(NC1(OC(CO)C(O)C(O)C1O)C(=O)N)C    		 1-DEOXY-1-ACETYLAMINO-BETA-D-GLUCO-2-HEPTULOPYRANOSONAMIDE
    16512 CR7
    DB04666
    ZINC000058632177    		 0 C17 H22 N4 O4 InChI=1S/C17H22N4O4/c18-8
    -2-1-3-13(19)16-20-14(17(
    25)21(16)10-15(23)24)9-11
    -4-6-12(22)7-5-11/h4-7,9,
    13,22H,1-3,8,10,18-19H2,(
    H,23,24)/b14-9-/t13-/m0/s
    1;
    WMFQEYFPYHFWRF-GFAPJHNFSA-N    		 O=C1C(\N=C(N1CC(=O)O)C(N)CCCCN)=C\c2ccc(
    O)cc2; c1cc(ccc1C=C2C(=O)N(C(=N2)C(CCCCN
    )N)CC(=O)O)O; NCCCC[CH](N)C1=NC(=Cc2ccc(
    O)cc2)C(=O)N1CC(O)=O; NCCCC[C@H](N)C1=N\
    C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O; c1cc(cc
    c1\C=C/2\C(=O)N(C(=N2)[C@H](CCCCN)N)CC(=
    O)O)O    		 [(4Z)-2-[(1S)-1,5-DIAMINOPENTYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID;
    CHROMOPHORE (LYS-TYR-GLY)
    16513 CR8
    DB04667    		 0 C17 H16 N5 O4 InChI=1S/C17H17N5O4/c18-1
    3(6-11-7-19-9-20-11)16-21
    -14(17(26)22(16)8-15(24)2
    5)5-10-1-3-12(23)4-2-10/h
    1-5,7,9,13,26H,6,8,18H2,(
    H,19,20)(H,24,25)/p-1/t13
    -/m0/s1;
    XQYFXZGKDDMSCJ-ZDUSSCGKSA-M    		 c1c([nH]cn1)CC(c2nc(c(n2CC(=O)O)[O-])C=C
    3C=CC(=O)C=C3)N; N[CH](Cc1[nH]cnc1)c2nc(
    C=C3C=CC(=O)C=C3)c([O-])n2CC(O)=O; c1c([
    nH]cn1)C[C@@H](c2nc(c(n2CC(=O)O)[O-])C=C
    3C=CC(=O)C=C3)N; O=C1C=C/C(C=C1)=C\c2nc(
    n(c2[O-])CC(=O)O)C(N)Cc3cncn3; N[C@@H](C
    c1[nH]cnc1)c2nc(C=C3C=CC(=O)C=C3)c([O-])
    n2CC(O)=O    		 2-[1-AMINO-2-(1H-IMIDAZOL-5-YL)ETHYL]-1-(CARBOXYMETHYL)-4-[(4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHYL]-1H-IMIDAZOL-5-OLATE;
    CHROMOPHORE (HIS-TYR-GLY)
    16514 CR9
    CHEMBL62807
    DB03555
    ZINC000005890661    		 5 C21 H23 F N4 O2 InChI=1S/C21H23FN4O2/c1-1
    1-5-2-3-7-17(11)28-18-8-4
    -6-12(19(18)27)21-25-15-9
    -13(20(23)24)14(22)10-16(
    15)26-21/h4,6,8-11,17,27H
    ,2-3,5,7H2,1H3,(H3,23,24)
    (H,25,26)/t11-,17-/m0/s1;
    CMCDWLMEDRBWIR-GTNSWQLSSA-N    		 [O-]c4c(OC1CCCCC1C)cccc4c3nc2cc(c(F)cc2n
    3)\C(=[NH2+])N; CC1CCCCC1Oc2cccc(c2[O-])
    c3[nH]c4cc(c(cc4n3)C(=[NH2+])N)F; C[CH]1
    CCCC[CH]1Oc2cccc(c2[O-])c3[nH]c4cc(F)c(c
    c4n3)C(N)=[NH2+]; C[C@H]1CCCC[C@@H]1Oc2c
    ccc(c2[O-])c3[nH]c4cc(c(cc4n3)C(=[NH2+])
    N)F; C[C@H]1CCCC[C@@H]1Oc2cccc(c2[O-])c3
    [nH]c4cc(F)c(cc4n3)C(N)=[NH2+]    		 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE;
    CRA_11092
    16515 CRA
    CHEMBL133097
    DB04013
    ZINC000004134471    		 2 C9 H16 N2 O8 InChI=1S/C9H16N2O8/c1-18-
    8(17)11-9(7(10)16)6(15)5(
    14)4(13)3(2-12)19-9/h3-6,
    12-15H,2H2,1H3,(H2,10,16)
    (H,11,17)/t3-,4-,5+,6-,9+
    /m1/s1;
    ZQTAMPRAONLFQI-FMTWGGRWSA-N    		 COC(=O)N[C@]1([C@@H]([C@H]([C@@H]([C@H](
    O1)CO)O)O)O)C(=O)N; COC(=O)N[C]1(O[CH](C
    O)[CH](O)[CH](O)[CH]1O)C(N)=O; COC(=O)NC
    1(C(C(C(C(O1)CO)O)O)O)C(=O)N; COC(=O)N[C
    @@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)
    C(N)=O; O=C(OC)NC1(OC(CO)C(O)C(O)C1O)C(=
    O)N    		 1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCO-2-HEPTULOPYRANOSONAMIDE
    16516 CRB
    DB02592    		 18 C8 H15 O8 P InChI=1S/C8H15O8P/c9-5-2-
    8(13,7(11)12)1-4(6(5)10)3
    -17(14,15)16/h4-6,9-10,13
    H,1-3H2,(H,11,12)(H2,14,1
    5,16)/t4-,5-,6-,8+/m1/s1;
    BKLICLLAHMTUPK-UNGCPHIMSA-N    		 C1C(C(C(CC1(C(=O)O)O)O)O)CP(=O)(O)O; C1[
    C@@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O)
    CP(=O)(O)O; O=C(O)C1(O)CC(O)C(O)C(CP(=O)
    (O)O)C1; O[CH]1C[C](O)(C[CH](C[P](O)(O)=
    O)[CH]1O)C(O)=O; O[C@@H]1C[C@@](O)(C[C@H
    ](C[P](O)(O)=O)[C@H]1O)C(O)=O    		 [1R-(1ALPHA,3BETA,4ALPHA,5BETA)]-5-(PHOSPHONOMETHYL)-1,3,4-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID;
    CARBAPHOSPHONATE
    16517 CRC 0 C10 H20 O2 InChI=1/C10H20O2/c1-2-3-4
    -5-6-7-8-9-10(11)12/h2-9H
    2,1H3,(H,11,12)/f/h11H;
    GHVNFZFCNZKVNT-WXRBYKJCCC    		 CCCCCCCCCC(O)=O; CCCCCCCCCC(=O)O; O=C(O)
    CCCCCCCCC    		 CAPRIC ACID
    16518 CRD
    CHEMBL1086445
    DB04381
    ZINC000001686876    		 11 C4 H6 O InChI=1S/C4H6O/c1-2-3-4-5
    /h2-4H,1H3/b3-2+;
    MLUCVPSAIODCQM-NSCUHMNNSA-N    		 C\C=C\C=O; O=C/C=C/C; CC=CC=O (2E)-BUT-2-ENAL;
    CROTONALDEHYDE
    16519 CRE
    ZINC000263621225    		 1 C15 H24 InChI=1S/C15H24/c1-12(2)1
    5-10-8-13(3)6-5-7-14(4)9-
    11-15/h6,9,15H,1,5,7-8,10
    -11H2,2-4H3/t15-/m1/s1;
    XMRKUJJDDKYUHV-OAHLLOKOSA-N    		 CC1=CCCC(=CCC(CC1)C(=C)C)C; C1(=CCCC(=CC
    C(\C(=C)C)CC1)C)C; CC(=C)[CH]1CCC(=CCCC(
    =CC1)C)C; CC(=C)[C@@H]1CC\C(=C/CC\C(=C\C
    1)C)C; CC1=CCCC(=CC[C@@H](CC1)C(=C)C)C    		 GERMACRENE A;
    8-ISOPROPENYL-1,5-DIMETHYL-CYCLODECA-1,5-DIENE
    16520 CRF
    DB03914
    ZINC000058649799    		 0 C17 H18 N4 O4 InChI=1S/C17H18N4O4/c1-9(
    22)15(18)16-20-13(17(25)2
    1(16)8-14(23)24)6-10-7-19
    -12-5-3-2-4-11(10)12/h2-7
    ,9,15,19,22H,8,18H2,1H3,(
    H,23,24)/b13-6-/t9-,15+/m
    1/s1;
    COQNVMWLDCUFMG-HNGJRXCUSA-N    		 C[CH](O)[CH](N)C1=NC(=Cc2c[nH]c3ccccc23)
    C(=O)N1CC(O)=O; C[C@@H](O)[C@H](N)C1=N\C
    (=C/c2c[nH]c3ccccc23)C(=O)N1CC(O)=O; C[C
    @H]([C@@H](C1=NC(=Cc2c[nH]c3c2cccc3)C(=O
    )N1CC(=O)O)N)O; CC(C(C1=NC(=Cc2c[nH]c3c2
    cccc3)C(=O)N1CC(=O)O)N)O    		 [(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(1H-indol-3-ylmethylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
    16521 CRG
    ZINC000035263957    		 0 C12 H15 N5 O4 InChI=1S/C12H15N5O4/c1-6(
    18)10(13)11-16-8(2-7-3-14
    -5-15-7)12(21)17(11)4-9(1
    9)20/h2-3,5-6,10,18H,4,13
    H2,1H3,(H,14,15)(H,19,20)
    /b8-2-/t6-,10+/m1/s1;
    DNKOENNEBPQUKF-GGQHHNJVSA-N    		 O=C1C(\N=C(N1CC(=O)O)C(N)C(O)C)=C\c2ncnc
    2; CC(C(C1=NC(=Cc2c[nH]cn2)C(=O)N1CC(=O)
    O)N)O; C[C@H]([C@@H](C1=N/C(=C\c2c[nH]cn
    2)/C(=O)N1CC(=O)O)N)O; C[C@@H](O)[C@H](N
    )C1=N\C(=C/c2c[nH]cn2)C(=O)N1CC(O)=O; C[
    CH](O)[CH](N)C1=NC(=Cc2c[nH]cn2)C(=O)N1C
    C(O)=O    		 [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(3H-IMIDAZOL-4-YLMETHYLENE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC ACID
    16522 CRH
    ZINC000031262526    		 0 C21 H24 O7 InChI=1S/C21H24O7/c1-9-4-
    5-11-6-12-7-13(21(28-3)20
    (27)18(25)10(2)22)8-14(23
    )15(12)19(26)16(11)17(9)2
    4/h4-6,10,13,18,21-22,24-
    26H,7-8H2,1-3H3/t10-,13-,
    18+,21+/m1/s1;
    XBKVKSRQTHGEJA-FAGSEQTRSA-N    		 Cc1ccc2cc3c(c(c2c1O)O)C(=O)CC(C3)C(C(=O)
    C(C(C)O)O)OC; Cc1ccc2cc3c(c(c2c1O)O)C(=O
    )C[C@@H](C3)[C@@H](C(=O)[C@H]([C@@H](C)O
    )O)OC; CO[C@@H]([C@H]1CC(=O)c2c(O)c3c(O)
    c(C)ccc3cc2C1)C(=O)[C@@H](O)[C@@H](C)O;
    O=C(C(O)C(O)C)C(OC)C3CC(=O)c2c(cc1ccc(c(
    O)c1c2O)C)C3; CO[CH]([CH]1CC(=O)c2c(O)c3
    c(O)c(C)ccc3cc2C1)C(=O)[CH](O)[CH](C)O    		 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDROXYPENTYL)-8,9-DIHYROXY-7-METHYLANTHRACENE
    16523 CRI
    DB07586
    ZINC000016051592    		 4 C24 H23 N3 O4 InChI=1S/C24H23N3O4/c1-15
    -4-6-17(7-5-15)22(28)25-2
    1-13-19(12-20(14-21)24(30
    )27(2)3)16-8-10-18(11-9-1
    6)23(29)26-31/h4-14,31H,1
    -3H3,(H,25,28)(H,26,29);
    DOPFUKKMSDUVTQ-UHFFFAOYSA-N    		 O=C(c1ccc(cc1)C)Nc3cc(C(=O)N(C)C)cc(c2cc
    c(C(=O)NO)cc2)c3; Cc1ccc(cc1)C(=O)Nc2cc(
    cc(c2)C(=O)N(C)C)c3ccc(cc3)C(=O)NO; CN(C
    )C(=O)c1cc(NC(=O)c2ccc(C)cc2)cc(c1)c3ccc
    (cc3)C(=O)NO    		 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE
    16524 CRJ
    DB07587
    ZINC000036470913    		 2 C20 H22 F4 N4 O4 S InChI=1S/C20H22F4N4O4S/c2
    1-13-3-1-12(2-4-13)17(20(
    22,23)24)27-15(18(30)28-1
    9(11-25)7-8-19)10-33(31,3
    2)9-14-5-6-16(29)26-14/h1
    -4,14-15,17,27H,5-10H2,(H
    ,26,29)(H,28,30)/t14-,15-
    ,17-/m0/s1;
    JLPXDVXMMYRTKN-ZOBUZTSGSA-N    		 c1cc(ccc1[C@@H](C(F)(F)F)N[C@@H](CS(=O)(
    =O)C[C@@H]2CCC(=O)N2)C(=O)NC3(CC3)C#N)F;
    c1cc(ccc1C(C(F)(F)F)NC(CS(=O)(=O)CC2CCC
    (=O)N2)C(=O)NC3(CC3)C#N)F; O=C3NC(CS(=O)
    (=O)CC(C(=O)NC1(C#N)CC1)NC(c2ccc(F)cc2)C
    (F)(F)F)CC3; Fc1ccc(cc1)[CH](N[CH](C[S](
    =O)(=O)C[CH]2CCC(=O)N2)C(=O)NC3(CC3)C#N)
    C(F)(F)F; Fc1ccc(cc1)[C@H](N[C@@H](C[S](
    =O)(=O)C[C@@H]2CCC(=O)N2)C(=O)NC3(CC3)C#
    N)C(F)(F)F    		 N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]METHYL}SULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETH YL]-L-ALANINAMIDE;
    N-(1-CYANO-CYCLOPROPYL)-3-(5-OXO-PYRROLIDIN-2-YLMETHANESULFONYL)-2-[2,2,2-TR IFLUORO-1-(4-FLUORO-PHENYL)-ETHYLAMINO]-PROPIONAMIDE
    16525 CRK
    DB02781    		 0 C16 H15 N2 O5 S InChI=1S/C16H16N2O5S/c1-2
    4-7-6-13(20)15-17-12(16(2
    3)18(15)9-14(21)22)8-10-2
    -4-11(19)5-3-10/h2-5,8,19
    H,6-7,9H2,1H3,(H,21,22)/p
    -1/b12-8+;
    RFUOIMPCLYYIPW-XYOKQWHBSA-M    		 CSCCC(=O)C1=NC(=Cc2ccc([O-])cc2)C(=O)N1C
    C(O)=O; O=C(C1=N/C(C(=O)N1CC=O)=C/c2ccc(
    [O-])cc2)CCSC; CSCCC(=O)C1=NC(=Cc2ccc(cc
    2)[O-])C(=O)N1CC(=O)O; CSCCC(=O)C1=N/C(=
    C/c2ccc(cc2)[O-])/C(=O)N1CC(=O)O; CSCCC(
    =O)C1=NC(=C/c2ccc([O-])cc2)/C(=O)N1CC(O)
    =O    		 4-{(Z)-[2-[3-(METHYLSULFANYL)PROPANOYL]-5-OXO-1-(2-OXOETHYL)-1,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE]METHYL}BENZENOLATE
    16526 CRL
    ZINC000196111603    		 2 C17 H30 N4 O5 S Si InChI=1S/C17H30N4O5SSi/c1
    -28(2,3)12-14(19-16(23)21
    -6-8-26-9-7-21)15(22)20-1
    7(13-18)4-10-27(24,25)11-
    5-17/h14H,4-12H2,1-3H3,(H
    ,19,23)(H,20,22)/t14-/m0/
    s1;
    VASVHRZIUGJLOH-AWEZNQCLSA-N    		 C[Si](C)(C)C[CH](NC(=O)N1CCOCC1)C(=O)NC2
    (CC[S](=O)(=O)CC2)C#N; C[Si](C)(C)C[C@@H
    ](C(=O)NC1(CCS(=O)(=O)CC1)C#N)NC(=O)N2CC
    OCC2; C[Si](C)(C)C[C@H](NC(=O)N1CCOCC1)C
    (=O)NC2(CC[S](=O)(=O)CC2)C#N; C[Si](C)(C
    )CC(C(=O)NC1(CCS(=O)(=O)CC1)C#N)NC(=O)N2
    CCOCC2; O=S2(=O)CCC(C#N)(NC(=O)C(NC(=O)N
    1CCOCC1)C[Si](C)(C)C)CC2    		 N-{(1R)-2-[(4-CYANO-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL)AMINO]-2-OXO-1-[(TRIMETHYLSILYL)METHYL]ETHYL}MORPHOLINE-4-CARBOXAMIDE
    16527 CRM
    DB03883
    ZINC000012504250    		 22 C14 H18 N4 O9 InChI=1S/C14H18N4O9/c19-4
    -7(21)10(24)6(20)3-18-11-
    9(12(25)17-14(27)16-11)15
    -5(13(18)26)1-2-8(22)23/h
    6-7,10,19-21,24H,1-4H2,(H
    ,22,23)(H2,16,17,25,27)/t
    6-,7+,10-/m0/s1;
    PTYCEIBBGGLADD-PJKMHFRUSA-N    		 OC[CH](O)[CH](O)[CH](O)CN1C(=O)C(=NC2=C1
    NC(=O)NC2=O)CCC(O)=O; C(CC(=O)O)C1=NC2=C
    (NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O; C(C
    C(=O)O)C1=NC2=C(NC(=O)NC2=O)N(C1=O)C[C@@
    H]([C@@H]([C@@H](CO)O)O)O; OC[C@@H](O)[C
    @@H](O)[C@@H](O)CN1C(=O)C(=NC2=C1NC(=O)N
    C2=O)CCC(O)=O; O=C1NC(=O)NC=2N(C(=O)C(=N
    C1=2)CCC(=O)O)CC(O)C(O)C(O)CO    		 3-[8-((2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL)-2,4,7-TRIOXO-1,3,8-TRIHYDROPTERIDIN-6-YL]PROPANOIC ACID;
    CARBOXYETHYLLUMAZINE
    16528 CRN
    CHEMBL283800
    DB00148
    ZINC000003861770    		 12 C4 H9 N3 O2 InChI=1S/C4H9N3O2/c1-7(4(
    5)6)2-3(8)9/h2H2,1H3,(H3,
    5,6)(H,8,9);
    CVSVTCORWBXHQV-UHFFFAOYSA-N    		 CN(CC(O)=O)C(N)=N; CN(CC(=O)O)C(=N)N; O=
    C(O)CN(C(=[N@H])N)C    		 N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE;
    CREATINE
    16529 CRO
    DB04567
    ZINC000058631965    		 0 C15 H17 N3 O5 InChI=1S/C15H17N3O5/c1-8(
    19)13(16)14-17-11(15(23)1
    8(14)7-12(21)22)6-9-2-4-1
    0(20)5-3-9/h2-6,8,13,19-2
    0H,7,16H2,1H3,(H,21,22)/b
    11-6-/t8-,13+/m1/s1;
    UZCDFHUXSDKGEZ-NGDPAIJVSA-N    		 C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(O)cc2)
    C(=O)N1CC(O)=O; CC(C(C1=NC(=Cc2ccc(cc2)O
    )C(=O)N1CC(=O)O)N)O; C[C@H]([C@@H](C1=N/
    C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O)N)O; C[
    CH](O)[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1
    CC(O)=O; O=C1C(\N=C(N1CC(=O)O)C(N)C(O)C)
    =C\c2ccc(O)cc2    		 {2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
    PEPTIDE DERIVED CHROMOPHORE
    16530 CRP
    CHEMBL147792
    DB02946
    ZINC000006424732    		 4 C15 H18 Cl3 N O InChI=1S/C15H18Cl3NO/c1-4
    -14(10(3)15(14,17)18)13(2
    0)19-9(2)11-5-7-12(16)8-6
    -11/h5-10H,4H2,1-3H3,(H,1
    9,20)/t9-,10-,14+/m1/s1;
    RXDMAYSSBPYBFW-RULNRJAQSA-N    		 CC[C@]1([C@@H](C)C1(Cl)Cl)C(=O)N[C@H](C)
    c2ccc(Cl)cc2; CC[C]1([CH](C)C1(Cl)Cl)C(=
    O)N[CH](C)c2ccc(Cl)cc2; CC[C@]1([C@H](C1
    (Cl)Cl)C)C(=O)N[C@H](C)c2ccc(cc2)Cl; CCC
    1(C(C1(Cl)Cl)C)C(=O)NC(C)c2ccc(cc2)Cl; O
    =C(NC(c1ccc(Cl)cc1)C)C2(CC)C(C)C2(Cl)Cl    		 ((1RS,3SR)-2,2-DICHLORO-N-[(R)-1-(4-CHLOROPHENYL)ETHYL]-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE;
    CARPROPAMID
    16531 CRQ 2 C16 H16 N4 O5 InChI=1S/C16H16N4O5/c17-1
    1(5-6-13(18)22)15-19-12(1
    6(25)20(15)8-14(23)24)7-9
    -1-3-10(21)4-2-9/h1-4,7,1
    7,21H,5-6,8H2,(H2,18,22)(
    H,23,24)/b12-7-,17-11+;
    AKDAWRYTXGWULZ-KAOAWJDNSA-N    		 NC(=O)CCC(=N)C1=N\C(=C/c2ccc(O)cc2)C(=O)
    N1CC(O)=O; c1cc(ccc1/C=C\2/C(=O)N(C(=N2)
    C(=N)CCC(=O)N)CC(=O)O)O; NC(=O)CCC(=N)C1
    =NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O; c1cc(c
    cc1C=C2C(=O)N(C(=N2)C(=N)CCC(=O)N)CC(=O)
    O)O; O=C1C(\N=C(C(=[N@H])CCC(=O)N)N1CC(=
    O)O)=C\c2ccc(O)cc2    		 [2-(3-CARBAMOYL-1-IMINO-PROPYL)-4-(4-HYDROXY-BENZYLIDENE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC ACID;
    CHROMOPHORE (GLN-TYR-GLY)
    16532 CRR
    CHEMBL491841
    DB07588    		 3 C22 H15 N3 O4 InChI=1S/C22H15N3O4/c26-2
    1(27)19-17(13-9-23-15-7-3
    -1-5-11(13)15)18(20(25-19
    )22(28)29)14-10-24-16-8-4
    -2-6-12(14)16/h1-10,23-25
    H,(H,26,27)(H,28,29);
    FZDVNXHYGMEEDT-UHFFFAOYSA-N    		 O=C(O)c5c(c2c1ccccc1nc2)c(c4c3ccccc3nc4)
    c(C(=O)O)n5; OC(=O)c1[nH]c(C(O)=O)c(c2c[
    nH]c3ccccc23)c1c4c[nH]c5ccccc45; c1ccc2c
    (c1)c(c[nH]2)c3c(c([nH]c3C(=O)O)C(=O)O)c
    4c[nH]c5c4cccc5    		 3,4-DI-1H-INDOL-3-YL-1H-PYRROLE-2,5-DICARBOXYLIC ACID;
    CHROMOPYRROLIC ACID
    16533 CRS
    CHEMBL298312
    DB01776
    ZINC000000897141    		 14 C7 H8 O InChI=1S/C7H8O/c1-6-3-2-4
    -7(8)5-6/h2-5,8H,1H3;
    RLSSMJSEOOYNOY-UHFFFAOYSA-N    		 Oc1cc(ccc1)C; Cc1cccc(c1)O; Cc1cccc(O)c1 M-CRESOL
    16534 CRT
    ZINC000064426309    		 921 C42 H60 O2 InChI=1S/C42H60O2/c1-35(2
    3-15-25-37(3)27-17-29-39(
    5)31-19-33-41(7,8)43-11)2
    1-13-14-22-36(2)24-16-26-
    38(4)28-18-30-40(6)32-20-
    34-42(9,10)44-12/h13-32H,
    33-34H2,1-12H3/b14-13-,23
    -15+,24-16+,27-17+,28-18+
    ,31-19+,32-20+,35-21+,36-
    22+,37-25+,38-26+,39-29+,
    40-30+;
    VAZQBTJCYODOSV-RISZBRKMSA-N    		 O(C)C(C)(C)C/C=C/C(=C/C=C/C(=C/C=C/C(=C/
    C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\CC(OC)(C)
    C)C)C)C)C)C)C; CC(=CC=CC(=CC=CC(=CC=CC=C
    (C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC)C)C)C
    =CCC(C)(C)OC; C/C(=C\C=C\C(=C\C=C\C(=C\C
    =C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C
    C(C)(C)OC)\C)\C)/C=CCC(C)(C)OC; COC(C)(C
    )C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C/
    C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C
    )OC; COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)
    =CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)
    OC    		 SPIRILLOXANTHIN;
    RHODOVIOLASCIN
    16535 CRU
    DB04668    		 2 C16 H15 N3 O6 InChI=1S/C16H15N3O6/c17-1
    1(5-6-13(21)22)15-18-12(1
    6(25)19(15)8-14(23)24)7-9
    -1-3-10(20)4-2-9/h1-4,7,1
    7,20H,5-6,8H2,(H,21,22)(H
    ,23,24)/b12-7+,17-11-;
    HQWMTGYOYORUQE-ZLCHUIHLSA-N    		 c1cc(ccc1C=C2C(=O)N(C(=N2)C(=N)CCC(=O)O)
    CC(=O)O)O; [H]/N=C(/CCC(=O)O)\C1=N/C(=C/
    c2ccc(cc2)O)/C(=O)N1CC(=O)O; OC(=O)CCC(=
    N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O; OC
    (=O)CCC(=N)C1=N\C(=C\c2ccc(O)cc2)C(=O)N1
    CC(O)=O; O=C1C(\N=C(C(=[N@H])CCC(=O)O)N1
    CC(=O)O)=C/c2ccc(O)cc2    		 4-[(4Z)-1-(CARBOXYMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-2-YL]-4-IMINOBUTANOIC ACID;
    CHROMOPHORE (GLU-TYR-GLY)
    16536 CRV
    DB07589
    ZINC000016052050    		 2 C22 H26 F3 N3 O4 S InChI=1S/C22H26F3N3O4S/c2
    3-22(24,25)19(16-6-8-17(2
    9)9-7-16)27-18(20(30)28-2
    1(14-26)10-11-21)13-33(31
    ,32)12-15-4-2-1-3-5-15/h1
    -9,18-19,27,29H,10-14,26H
    2,(H,28,30)/t18-,19-/m0/s
    1;
    DWWVPKCSDHDILN-OALUTQOASA-N    		 NCC1(CC1)NC(=O)[CH](C[S](=O)(=O)Cc2ccccc
    2)N[CH](c3ccc(O)cc3)C(F)(F)F; c1ccc(cc1)
    CS(=O)(=O)C[C@@H](C(=O)NC2(CC2)CN)N[C@@H
    ](c3ccc(cc3)O)C(F)(F)F; O=C(NC1(CN)CC1)C
    (NC(c2ccc(O)cc2)C(F)(F)F)CS(=O)(=O)Cc3cc
    ccc3; NCC1(CC1)NC(=O)[C@H](C[S](=O)(=O)C
    c2ccccc2)N[C@@H](c3ccc(O)cc3)C(F)(F)F; c
    1ccc(cc1)CS(=O)(=O)CC(C(=O)NC2(CC2)CN)NC
    (c3ccc(cc3)O)C(F)(F)F    		 N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(BENZYLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-HYDROXYPHENYL)ETHYL]-L-ALANINAMIDE
    16537 CRW 0 C8 H11 N3 O3 InChI=1S/C8H11N3O3/c1-4(9
    )7-10-5(2)8(14)11(7)3-6(1
    2)13/h4H,2-3,9H2,1H3,(H,1
    2,13)/t4-/m0/s1;
    OVDQQXSNYCENRU-BYPYZUCNSA-N    		 C[C@@H](C1=NC(=C)C(=O)N1CC(=O)O)N; C[C@H
    ](N)C1=NC(=C)C(=O)N1CC(O)=O; CC(C1=NC(=C
    )C(=O)N1CC(=O)O)N; C[CH](N)C1=NC(=C)C(=O
    )N1CC(O)=O; O=C1C(\N=C(N1CC(=O)O)C(N)C)=
    C    		 [2-(1-AMINOETHYL)-4-METHYLENE-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID;
    CHROMOPHORE (ALA-SER-GLY)
    16538 CRX
    ZINC000103537280    		 0 C8 H13 N3 O4 InChI=1S/C8H13N3O4/c1-4-7
    (14)11(3-6(12)13)8(15,10-
    4)5(2)9/h5,10,15H,1,3,9H2
    ,2H3,(H,12,13)/t5-,8+/m0/
    s1;
    KGHMLYAJQPCDLM-YLWLKBPMSA-N    		 O=C(O)CN1C(=O)/C(NC1(O)C(N)C)=C; C[C@H](
    N)[C@@]1(O)NC(=C)C(=O)N1CC(O)=O; C[C@@H]
    ([C@]1(NC(=C)C(=O)N1CC(=O)O)O)N; C[CH](N
    )[C]1(O)NC(=C)C(=O)N1CC(O)=O; CC(C1(NC(=
    C)C(=O)N1CC(=O)O)O)N    		 [2-(1-AMINOETHYL)-2-HYDROXY-4-METHYLENE-5-OXOIMIDAZOLIDIN-1-YL]ACETIC ACID;
    CHROMOPHORE (ALA-SER-GLY)
    16539 CRY 0 C3 H8 O3 InChI=1/C3H8O3/c4-1-3(6)2
    -5/h3-6H,1-2H2;
    PEDCQBHIVMGVHV-UHFFFAOYAF    		 C(C(CO)O)O; OCC(O)CO PROPANE-1,2,3-TRIOL;
    GLYCEROL
    16540 CRZ
    CHEMBL185595
    DB03851    		 1 C16 H15 N O2 InChI=1S/C16H15NO2/c18-16
    (19)10-5-11-17-14-8-3-1-6
    -12(14)13-7-2-4-9-15(13)1
    7/h1-4,6-9H,5,10-11H2,(H,
    18,19);
    HQAKVYGASUTQHH-UHFFFAOYSA-N    		 O=C(O)CCCn3c1ccccc1c2c3cccc2; OC(=O)CCCn
    1c2ccccc2c3ccccc13; c1ccc2c(c1)c3ccccc3n
    2CCCC(=O)O    		 4-(9H-CARBAZOL-9-YL)BUTANOIC ACID;
    CARBAZOLE BUTANOIC ACID
    16541 CS 20 Cs InChI=1S/Cs/q+1;
    NCMHKCKGHRPLCM-UHFFFAOYSA-N    		 [Cs+] CESIUM ION
    16542 CS0 0 C5 H11 N O3 S InChI=1/C5H11NO3S/c6-4(5(
    8)9)3-10-2-1-7/h4,7H,1-3,
    6H2,(H,8,9)/t4-/m0/s1/f/h
    8H;
    MWFRVMDVLYIXJF-PLBDYLFSDT    		 C(CSC[C@@H](C(=O)O)N)O; N[CH](CSCCO)C(O)
    =O; N[C@@H](CSCCO)C(O)=O; O=C(O)C(N)CSCC
    O; C(CSCC(C(=O)O)N)O    		 S-(2-HYDROXYETHYL)-L-CYSTEINE
    16543 CS1
    ZINC000058632180    		 0 C9 H12 N2 O2 S2 InChI=1S/C9H12N2O2S2/c10-
    6-3-1-2-4-8(6)15-14-5-7(1
    1)9(12)13/h1-4,7H,5,10-11
    H2,(H,12,13)/t7-/m0/s1;
    ZHCKRZMSUKPEHB-ZETCQYMHSA-N    		 c1ccc(c(c1)N)SSC[C@@H](C(=O)O)N; N[C@@H]
    (CSSc1ccccc1N)C(O)=O; N[CH](CSSc1ccccc1N
    )C(O)=O; c1ccc(c(c1)N)SSCC(C(=O)O)N; O=C
    (O)C(N)CSSc1ccccc1N    		 S-(2-ANILINYL-SULFANYL)-CYSTEINE;
    3-[(2-AMINOPHENYL)DITHIO]-L-ALANINE
    16544 CS2
    ZINC000002040884    		 26 C6 H12 O7 InChI=1S/C6H12O7/c7-1-2(8
    )3(9)4(10)5(11)6(12)13/h2
    -5,7-11H,1H2,(H,12,13)/t2
    -,3-,4+,5+/m1/s1;
    RGHNJXZEOKUKBD-MBMOQRBOSA-N    		 C(C(C(C(C(C(=O)O)O)O)O)O)O; OC[CH](O)[CH
    ](O)[CH](O)[CH](O)C(O)=O; C([C@H]([C@H](
    [C@@H]([C@@H](C(=O)O)O)O)O)O)O; O=C(O)C(
    O)C(O)C(O)C(O)CO; OC[C@@H](O)[C@@H](O)[C
    @H](O)[C@H](O)C(O)=O    		 D-MANNONIC ACID;
    D-MANNONATE
    16545 CS3
    ZINC000058632416    		 0 C10 H13 N O3 S2 InChI=1S/C10H13NO3S2/c11-
    7(10(13)14)6-15-5-3-8(12)
    9-2-1-4-16-9/h1-2,4,7H,3,
    5-6,11H2,(H,13,14)/t7-/m0
    /s1;
    QMUFEUHDBQFJTK-ZETCQYMHSA-N    		 O=C(c1sccc1)CCSCC(C(=O)O)N; N[CH](CSCCC(
    =O)c1sccc1)C(O)=O; c1cc(sc1)C(=O)CCSCC(C
    (=O)O)N; c1cc(sc1)C(=O)CCSC[C@@H](C(=O)O
    )N; N[C@@H](CSCCC(=O)c1sccc1)C(O)=O    		 S-[3-OXO-3-(2-THIENYL)PROPYL]-L-CYSTEINE;
    (R)-2-AMINO-3-(3-OXO-3-(THIOPHEN-2-YL)PROPYLTHIO)PROPANOIC ACID
    16546 CS4
    DB07590
    ZINC000053683099    		 0 C12 H13 Cl2 N O3 S InChI=1S/C12H13Cl2NO3S/c1
    3-8-2-1-7(5-9(8)14)11(16)
    3-4-19-6-10(15)12(17)18/h
    1-2,5,10H,3-4,6,15H2,(H,1
    7,18)/t10-/m0/s1;
    WBRMJWLALJKZJY-JTQLQIEISA-N    		 c1cc(c(cc1C(=O)CCSCC(C(=O)O)N)Cl)Cl; c1c
    c(c(cc1C(=O)CCSC[C@@H](C(=O)O)N)Cl)Cl; N
    [CH](CSCCC(=O)c1ccc(Cl)c(Cl)c1)C(O)=O; C
    lc1ccc(C(=O)CCSCC(C(=O)O)N)cc1Cl; N[C@@H
    ](CSCCC(=O)c1ccc(Cl)c(Cl)c1)C(O)=O    		 S-[3-(3,4-DICHLOROPHENYL)-3-OXOPROPYL]-L-CYSTEINE;
    (R)-2-AMINO-3-(3-(3,4-DICHLOROPHENYL)-3-OXOPROPYLTHIO)PROPANOIC ACID
    16547 CS5
    CHEMBL221597
    ZINC000003965949    		 4 C33 H41 F2 N3 O4 InChI=1S/C33H41F2N3O4/c1-
    5-10-38(11-6-2)33(41)26-1
    3-22(3)12-25(18-26)32(40)
    37-30(17-24-14-27(34)19-2
    8(35)15-24)31(39)21-36-20
    -23-8-7-9-29(16-23)42-4/h
    7-9,12-16,18-19,30-31,36,
    39H,5-6,10-11,17,20-21H2,
    1-4H3,(H,37,40)/t30-,31+/
    m0/s1;
    JEEOUWBWJFSMIP-IOWSJCHKSA-N    		 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(c
    c(c2)F)F)C(CNCc3cccc(c3)OC)O)C; CCCN(CCC
    )C(=O)c1cc(C)cc(c1)C(=O)N[CH](Cc2cc(F)cc
    (F)c2)[CH](O)CNCc3cccc(OC)c3; O=C(N(CCC)
    CCC)c1cc(cc(c1)C(=O)NC(Cc2cc(F)cc(F)c2)C
    (O)CNCc3cc(OC)ccc3)C; CCCN(CCC)C(=O)c1cc
    (cc(c1)C(=O)N[C@@H](Cc2cc(cc(c2)F)F)[C@@
    H](CNCc3cccc(c3)OC)O)C; CCCN(CCC)C(=O)c1
    cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)
    [C@H](O)CNCc3cccc(OC)c3    		 N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
    16548 CS7
    CHEMBL270359
    ZINC000016052459    		 2 C35 H43 F2 N3 O4 InChI=1S/C35H43F2N3O4/c1-
    4-11-40(12-5-2)35(43)27-1
    4-23(3)13-26(18-27)34(42)
    39-32(17-25-15-28(36)19-2
    9(37)16-25)33(41)31-20-30
    (21-38-31)44-22-24-9-7-6-
    8-10-24/h6-10,13-16,18-19
    ,30-33,38,41H,4-5,11-12,1
    7,20-22H2,1-3H3,(H,39,42)
    /t30-,31-,32+,33-/m1/s1;
    GZHSLBYVXGDJDF-NXVJRICRSA-N    		 CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[CH](Cc
    2cc(F)cc(F)c2)[CH](O)[CH]3C[CH](CN3)OCc4
    ccccc4; CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)
    N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]3C[
    C@H](CN3)OCc4ccccc4; O=C(N(CCC)CCC)c1cc(
    cc(c1)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4NCC(
    OCc3ccccc3)C4)C; CCCN(CCC)C(=O)c1cc(cc(c
    1)C(=O)NC(Cc2cc(cc(c2)F)F)C(C3CC(CN3)OCc
    4ccccc4)O)C; CCCN(CCC)C(=O)c1cc(cc(c1)C(
    =O)N[C@@H](Cc2cc(cc(c2)F)F)[C@@H]([C@H]3
    C[C@H](CN3)OCc4ccccc4)O)C    		 N'-[(1S,2R)-2-[(2R,4R)-4-(BENZYLOXY)PYRROLIDIN-2-YL]-1-(3,5-DIFLUOROBENZYL)-2-HYDROXYETHYL]-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
    16549 CS8
    DB03415
    ZINC000096068405    		 4 C28 H48 N7 O17 P3 S2 InChI=1S/C28H48N7O17P3S2/
    c1-4-5-6-10-56-13-19(37)5
    7-11-9-30-18(36)7-8-31-26
    (40)23(39)28(2,3)14-49-55
    (46,47)52-54(44,45)48-12-
    17-22(51-53(41,42)43)21(3
    8)27(50-17)35-16-34-20-24
    (29)32-15-33-25(20)35/h15
    -17,21-23,27,38-39H,4-14H
    2,1-3H3,(H,30,36)(H,31,40
    )(H,44,45)(H,46,47)(H2,29
    ,32,33)(H2,41,42,43)/t17-
    ,21-,22-,23+,27-/m1/s1;
    JMFXDZKFFYUOAN-SVHODSNWSA-N    		 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(
    O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C
    3OP(=O)(O)O)CSCCCCC; CCCCCSCC(=O)SCCNC(=
    O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC
    C1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
    ; CCCCCSCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(
    C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[
    C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP
    (=O)(O)O)O; CCCCCSCC(=O)SCCNC(=O)CCNC(=O
    )[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC
    [CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cn
    c3c(N)ncnc23; CCCCCSCC(=O)SCCNC(=O)CCNC(
    =O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O
    )(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](
    O)(O)=O)n2cnc3c(N)ncnc23    		 3-THIAOCTANOYL-COENZYME A
    16550 CS9
    CHEMBL403727
    ZINC000016052458    		 2 C34 H41 F2 N3 O4 InChI=1S/C34H41F2N3O4/c1-
    4-11-39(12-5-2)34(42)25-1
    4-22(3)13-24(18-25)33(41)
    38-31(17-23-15-26(35)19-2
    7(36)16-23)32(40)30-20-29
    (21-37-30)43-28-9-7-6-8-1
    0-28/h6-10,13-16,18-19,29
    -32,37,40H,4-5,11-12,17,2
    0-21H2,1-3H3,(H,38,41)/t2
    9-,30-,31+,32-/m1/s1;
    YDCNYSQITCUGST-FEFKUCBWSA-N    		 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc
    2cc(cc(c2)F)F)[C@@H]([C@H]3C[C@H](CN3)Oc
    4ccccc4)O)C; CCCN(CCC)C(=O)c1cc(C)cc(c1)
    C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)[CH]3C
    [CH](CN3)Oc4ccccc4; CCCN(CCC)C(=O)c1cc(C
    )cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H
    ](O)[C@H]3C[C@H](CN3)Oc4ccccc4; CCCN(CCC
    )C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(cc(c2)F)F
    )C(C3CC(CN3)Oc4ccccc4)O)C; O=C(N(CCC)CCC
    )c1cc(cc(c1)C)C(=O)NC(Cc2cc(F)cc(F)c2)C(
    O)C4NCC(Oc3ccccc3)C4    		 N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
    16551 CSA
    DB03858
    ZINC000006761318    		 0 C6 H11 N O3 S InChI=1S/C6H11NO3S/c1-4(8
    )2-11-3-5(7)6(9)10/h5H,2-
    3,7H2,1H3,(H,9,10)/t5-/m0
    /s1;
    BYMSHHJFWDLNBG-YFKPBYRVSA-N    		 CC(=O)CSC[C@H](N)C(O)=O; CC(=O)CSCC(C(=O
    )O)N; O=C(O)C(N)CSCC(=O)C; CC(=O)CSC[C@@
    H](C(=O)O)N; CC(=O)CSC[CH](N)C(O)=O    		 S-ACETONYLCYSTEINE
    16552 CSB 0 C3 H6 N O2 Pb S InChI=1S/C3H7NO2S.Pb.2H/c
    4-2(1-7)3(5)6;;;/h2,7H,1,
    4H2,(H,5,6);;;/q;+2;;/p-1
    /t2-;;;/m0.../s1;
    KYXRXTHUWWTZJI-SQGDDOFFSA-M    		 C([C@@H](C(=O)O)N)S[Pb+]; N[CH](CS[Pb+])
    C(O)=O; N[C@@H](CS[Pb+])C(O)=O; C(C(C(=O
    )O)N)S[Pb+]    		 CYS BOUND TO LEAD ION
    16553 CSC 25 C16 H22 N3 O8 S InChI=1S/C16H21N3O8S/c1-7
    (20)27-5-8-6-28-14-11(13(
    22)19(14)12(8)16(25)26)18
    -10(21)4-2-3-9(17)15(23)2
    4/h9,11,14H,2-6,17H2,1H3,
    (H,18,21)(H,23,24)(H,25,2
    6)/p+1/t9-,11-,14-/m1/s1;
    HOKIDJSKDBPKTQ-GLXFQSAKSA-O    		 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC
    [C@@H]([NH3+])C(O)=O)C2=O)C(O)=O; CC(=O)
    OCC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)[NH3
    +])SC1)C(=O)O; CC(=O)OCC1=C(N2[C@@H]([C@
    @H](C2=O)NC(=O)CCC[C@H](C(=O)O)[NH3+])SC
    1)C(=O)O; CC(=O)OCC1=C(N2[CH](SC1)[CH](N
    C(=O)CCC[CH]([NH3+])C(O)=O)C2=O)C(O)=O;
    O=C2N1C(=C(CSC1C2NC(=O)CCCC(C(=O)O)[NH3+
    ])COC(=O)C)C(=O)O    		 4-(3-ACETOXYMETHYL-2-CARBOXY-8-OXO-5-THIA-1-AZA-BICYCLO[4.2.0]OCT-2-EN-7-YLCARBAMOYL)-1-CARBOXY-BUTYL-AMMONIUM;
    CEPHALOSPORIN C
    16554 CSD
    CHEMBL1160508
    DB02153
    ZINC000019419008    		 0 C3 H7 N O4 S InChI=1S/C3H7NO4S/c4-2(3(
    5)6)1-9(7)8/h2H,1,4H2,(H,
    5,6)(H,7,8)/t2-/m0/s1;
    ADVPTQAUNPRNPO-REOHCLBHSA-N    		 O=C(O)C(N)CS(=O)O; N[C@@H](C[S](O)=O)C(O
    )=O; C(C(C(=O)O)N)S(=O)O; N[CH](C[S](O)=
    O)C(O)=O; C([C@@H](C(=O)O)N)[S@@](=O)O    		 3-SULFINOALANINE;
    S-CYSTEINESULFINIC ACID;
    S-SULFINOCYSTEINE
    16555 CSE 0 C3 H7 N O2 Se InChI=1S/C3H7NO2Se/c4-2(1
    -7)3(5)6/h2,7H,1,4H2,(H,5
    ,6)/t2-/m0/s1;
    ZKZBPNGNEQAJSX-REOHCLBHSA-N    		 O=C(O)C(N)C[SeH]; C(C(C(=O)O)N)[SeH]; C(
    [C@@H](C(=O)O)N)[SeH]; N[C@@H](C[SeH])C(
    O)=O; N[CH](C[SeH])C(O)=O    		 SELENOCYSTEINE
    16556 CSF
    ZINC000024734081    		 19 C20 H30 F N4 O16 P InChI=1S/C20H30FN4O16P/c1
    -6(27)23-10-13(31)16(21)2
    0(18(33)34,40-15(10)11(29
    )7(28)4-26)41-42(36,37)38
    -5-8-12(30)14(32)17(39-8)
    25-3-2-9(22)24-19(25)35/h
    2-3,7-8,10-17,26,28-32H,4
    -5H2,1H3,(H,23,27)(H,33,3
    4)(H,36,37)(H2,22,24,35)/
    t7-,8-,10-,11-,12-,13-,14
    -,15-,16-,17-,20-/m1/s1;
    HNJLGUNKGJTPBF-JTKQZVQZSA-N    		 CC(=O)N[CH]1[CH](O)[CH](F)[C](O[CH]1[CH]
    (O)[CH](O)CO)(O[P](O)(=O)OC[CH]2O[CH]([C
    H](O)[CH]2O)N3C=CC(=NC3=O)N)C(O)=O; CC(=
    O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@](O[C@H]
    1[C@H](O)[C@H](O)CO)(O[P@@](O)(=O)OC[C@H
    ]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)
    N)C(O)=O; CC(=O)NC1C(C(C(OC1C(C(CO)O)O)(
    C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3
    =O)N)O)O)F)O; CC(=O)N[C@@H]1[C@H]([C@H](
    C(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[
    P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2
    )N3C=CC(=NC3=O)N)O)O)F)O; FC3C(O)C(NC(=O
    )C)C(OC3(OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=
    C1)C(O)C2O)C(=O)O)C(O)C(O)CO    		 CYTIDINE-5'-MONOPHOSPHATE-3-FLUORO-N-ACETYL-NEURAMINIC ACID;
    CMP-3FNEUAC
    16557 CSG
    ZINC000058633440    		 1 C9 H17 N4 O13 P3 InChI=1S/C9H17N4O13P3/c10
    -5-1-2-13(9(15)12-5)8-6(1
    1)7(14)4(24-8)3-23-28(19,
    20)26-29(21,22)25-27(16,1
    7)18/h1-2,4,6-8,14H,3,11H
    2,(H,19,20)(H,21,22)(H2,1
    0,12,15)(H2,16,17,18)/t4-
    ,6-,7-,8-/m1/s1;
    WNVZQYHBHSLUHJ-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP
    (=O)(O)OP(=O)(O)O)O)N; C1=CN(C(=O)N=C1N)
    [C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(
    O)O[P@@](=O)(O)OP(=O)(O)O)O)N; N[C@@H]1[
    C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)
    O[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)N; O=P
    (O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=
    C(N)C=C1)C(N)C2O; N[CH]1[CH](O)[CH](CO[P
    ](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]1N2
    C=CC(=NC2=O)N    		 2'-amino-2'-deoxycytidine 5'-(tetrahydrogen triphosphate);
    2'-amino-2'-deoxycytidine-5'-triphosphate
    16558 CSH
    ZINC000058633443    		 0 C11 H17 N5 O4 InChI=1S/C11H17N5O4/c12-7
    (4-17)10-15-8(1-6-2-13-5-
    14-6)11(20)16(10)3-9(18)1
    9/h2,5,7-8,10,15,17H,1,3-
    4,12H2,(H,13,14)(H,18,19)
    /t7-,8-,10-/m0/s1;
    QHHYSJJZGWVBMV-NRPADANISA-N    		 N[C@@H](CO)[C@H]1N[C@@H](Cc2c[nH]cn2)C(=
    O)N1CC(O)=O; O=C1N(CC(=O)O)C(NC1Cc2ncnc2
    )C(N)CO; c1c(nc[nH]1)CC2C(=O)N(C(N2)C(CO
    )N)CC(=O)O; N[CH](CO)[CH]1N[CH](Cc2c[nH]
    cn2)C(=O)N1CC(O)=O; c1c(nc[nH]1)CC2C(=O)
    N(C(N2)[C@H](CO)N)CC(=O)O    		 [2-(2-HYDROXY-1-METHYL-ETHYL)-4-(1H-IMIDAZOL-4-YLMETHYL)-5-OXO-IMIDAZOLIDIN-1-YL]-ACETIC ACID
    16559 CSI
    ZINC000098208763    		 0 C7 H12 N4 O4 InChI=1S/C7H12N4O4/c8-6-9
    -2-1-3(10-6)4(5(12)13)11-
    7(14)15/h3-4,11H,1-2H2,(H
    ,12,13)(H,14,15)(H3,8,9,1
    0)/t3-,4+/m1/s1;
    SMMZNNCDNODIPP-DMTCNVIQSA-N    		 OC(=O)N[CH]([CH]1CCNC(=N)N1)C(O)=O; OC(=
    O)N[C@@H]([C@H]1CCNC(=N)N1)C(O)=O; C1CNC
    (=N)NC1C(C(=O)O)NC(=O)O; [H]/N=C\1/NCC[C
    @@H](N1)[C@@H](C(=O)O)NC(=O)O; N1\C(=N)N
    C(CC1)C(NC(=O)O)C(=O)O    		 AMINO-(2-IMINO-HEXAHYDRO-PYRIMIDIN-4-YL)-ACETIC ACID
    16560 CSJ
    ZINC000058638350    		 0 C10 H12 N2 O3 S InChI=1S/C10H12N2O3S/c11-
    7-4-2-1-3-6(7)10(15)16-5-
    8(12)9(13)14/h1-4,8H,5,11
    -12H2,(H,13,14)/t8-/m0/s1;
    BYVARANRNFXKPH-QMMMGPOBSA-N    		 O=C(O)C(N)CSC(=O)c1ccccc1N; N[CH](CSC(=O
    )c1ccccc1N)C(O)=O; c1ccc(c(c1)C(=O)SCC(C
    (=O)O)N)N; N[C@@H](CSC(=O)c1ccccc1N)C(O)
    =O; c1ccc(c(c1)C(=O)SC[C@@H](C(=O)O)N)N    		 S-[(2-aminophenyl)carbonyl]-L-cysteine
    16561 CSK 0 C4 H9 N O2 S Se InChI=1S/C4H9NO2SSe/c1-9-
    8-2-3(5)4(6)7/h3H,2,5H2,1
    H3,(H,6,7)/t3-/m0/s1;
    ZDHAKDUTQCFEKA-VKHMYHEASA-N    		 C[Se]SC[C@H](N)C(O)=O; C[Se]SCC(C(=O)O)N
    ; O=C(O)C(N)CS[Se]C; C[Se]SC[CH](N)C(O)=
    O; C[Se]SC[C@@H](C(=O)O)N    		 S-(methylselanyl)-L-cysteine
    16562 CSL 0 C10 H16 N3 O7 P Se InChI=1S/C10H16N3O7PSe/c1
    -22-8-7(14)5(4-19-21(16,1
    7)18)20-9(8)13-3-2-6(11)1
    2-10(13)15/h2-3,5,7-9,14H
    ,4H2,1H3,(H2,11,12,15)(H2
    ,16,17,18)/t5-,7-,8-,9-/m
    1/s1;
    INVVCVIDTHAWAJ-ZOQUXTDFSA-N    		 C[Se][C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=
    NC2=O)N)COP(=O)(O)O)O; C[Se]C1C(C(OC1N2C
    =CC(=NC2=O)N)COP(=O)(O)O)O; C[Se][C@@H]1
    [C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=
    CC(=NC2=O)N; O=C1N=C(N)C=CN1C2OC(C(O)C2[
    Se]C)COP(=O)(O)O; C[Se][CH]1[CH](O)[CH](
    CO[P](O)(O)=O)O[CH]1N2C=CC(=NC2=O)N    		 (D)-2'-METHYLSELENYL-2'-DEOXYCYTIDINE-5'-PHOSPHATE;
    (D)-2'-DEOXY-2'-SE-METHYLCYTIDINE-5'-PHOSPHATE
    16563 CSM
    ZINC000098208764    		 0 C12 H17 N2 O10 P InChI=1S/C12H17N2O10P/c1-
    21-4-6-12(5-22-25(18,19)2
    0)9(16)8(23-6)10(24-12)14
    -3-2-7(15)13-11(14)17/h2-
    3,6,8-10,16H,4-5H2,1H3,(H
    ,13,15,17)(H2,18,19,20)/t
    6-,8+,9-,10+,12-/m0/s1;
    CCBFKLZCTXQEKB-FIRPKLOMSA-N    		 O=P(O)(O)OCC32OC(N1C(=O)NC(=O)C=C1)C(OC2
    COC)C3O; COC[CH]1O[CH]2[CH](O)[C]1(CO[P]
    (O)(O)=O)O[CH]2N3C=CC(=O)NC3=O; COC[C@H]
    1[C@]2([C@H]([C@@H](O1)[C@@H](O2)N3C=CC(
    =O)NC3=O)O)COP(=O)(O)O; COCC1C2(C(C(O1)C
    (O2)N3C=CC(=O)NC3=O)O)COP(=O)(O)O; COC[C
    @@H]1O[C@@H]2[C@H](O)[C@@]1(CO[P](O)(O)=
    O)O[C@H]2N3C=CC(=O)NC3=O    		 1-{2,5-anhydro-6-O-methyl-4-[(phosphonooxy)methyl]-alpha-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione
    16564 CSN
    DB01800
    ZINC000002046903    		 5 C6 H5 N O7 S InChI=1S/C6H5NO7S/c8-5-2-
    1-4(7(9)10)3-6(5)14-15(11
    ,12)13/h1-3,8H,(H,11,12,1
    3);
    XMCCOOONGGUOLA-UHFFFAOYSA-N    		 c1cc(c(cc1[N+](=O)[O-])OS(=O)(=O)O)O; Oc
    1ccc(cc1O[S](O)(=O)=O)[N+]([O-])=O; O=S(
    =O)(Oc1cc(ccc1O)[N+]([O-])=O)O    		 N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM
    16565 CSO
    DB01915    		 0 C3 H7 N O3 S InChI=1S/C3H7NO3S/c4-2(1-
    8-7)3(5)6/h2,7H,1,4H2,(H,
    5,6)/t2-/m0/s1;
    FXIRVRPOOYSARH-REOHCLBHSA-N    		 O=C(O)C(N)CSO; C([C@@H](C(=O)O)N)SO; N[C
    @@H](CSO)C(O)=O; C(C(C(=O)O)N)SO; N[CH](
    CSO)C(O)=O    		 S-HYDROXYCYSTEINE
    16566 CSP
    DB03544    		 0 C3 H8 N O5 P S InChI=1S/C3H8NO5PS/c4-2(3
    (5)6)1-11-10(7,8)9/h2H,1,
    4H2,(H,5,6)(H2,7,8,9)/t2-
    /m0/s1;
    MNEMQJJMDDZXRO-REOHCLBHSA-N    		 N[C@@H](CS[P](O)(O)=O)C(O)=O; C(C(C(=O)O
    )N)SP(=O)(O)O; C([C@@H](C(=O)O)N)SP(=O)(
    O)O; N[CH](CS[P](O)(O)=O)C(O)=O; O=P(O)(
    O)SCC(C(=O)O)N    		 S-PHOSPHOCYSTEINE
    16567 CSQ 1 C18 H24 N5 O12 P S InChI=1S/C18H24N5O12PS/c1
    9-9-1-3-22(17(29)20-9)16-
    13(28)14(7(5-24)33-16)35-
    36(31,37)32-6-8-11(26)12(
    27)15(34-8)23-4-2-10(25)2
    1-18(23)30/h1-4,7-8,11-16
    ,24,26-28H,5-6H2,(H,31,37
    )(H2,19,20,29)(H,21,25,30
    )/t7-,8-,11-,12-,13-,14-,
    15-,16-,36-/m1/s1;
    VZQLNJPTHATNOF-ILIYZMILSA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(OC
    C3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)S)O; NC1=
    NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O[P](S)(
    =O)OC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=O)
    NC4=O)[CH]2O; O=C1C=CN(C(=O)N1)C2OC(C(O)
    C2O)COP(=O)(S)OC4C(OC(N3C(=O)N=C(N)C=C3)
    C4O)CO; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C
    @@H]([C@H](O2)CO)O[P@@](=O)(OC[C@@H]3[C@
    H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)S
    )O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C
    @@H](O[P@@](S)(=O)OC[C@H]3O[C@H]([C@H](O
    )[C@@H]3O)N4C=CC(=O)NC4=O)[C@H]2O
    16568 CSR
    DB03352    		 0 C3 H8 As N O5 S InChI=1S/C3H8AsNO5S/c5-2(
    3(6)7)1-11-4(8,9)10/h2H,1
    ,5H2,(H,6,7)(H2,8,9,10)/t
    2-/m0/s1;
    XSWAJYRRDHPZDP-REOHCLBHSA-N    		 N[C@@H](CS[As](O)(O)=O)C(O)=O; O=C(O)C(N
    )CS[As](=O)(O)O; N[CH](CS[As](O)(O)=O)C(
    O)=O; C([C@@H](C(=O)O)N)S[As](=O)(O)O; C
    (C(C(=O)O)N)S[As](=O)(O)O    		 S-ARSONOCYSTEINE
    16569 CSS
    DB02761    		 3 C3 H7 N O2 S2 InChI=1S/C3H7NO2S2/c4-2(1
    -8-7)3(5)6/h2,7H,1,4H2,(H
    ,5,6)/t2-/m0/s1;
    XBKONSCREBSMCS-REOHCLBHSA-N    		 C(C(C(=O)O)N)SS; N[CH](CSS)C(O)=O; N[C@@
    H](CSS)C(O)=O; C([C@@H](C(=O)O)N)SS; O=C
    (O)C(N)CSS    		 S-MERCAPTOCYSTEINE
    16570 CSU
    CHEMBL457665
    DB04370
    ZINC000003995568    		 0 C3 H7 N O5 S2 InChI=1S/C3H7NO5S2/c4-2(3
    (5)6)1-10-11(7,8)9/h2H,1,
    4H2,(H,5,6)(H,7,8,9)/t2-/
    m0/s1;
    NOKPBJYHPHHWAN-REOHCLBHSA-N    		 N[C@@H](CS[S](O)(=O)=O)C(O)=O; O=S(=O)(O
    )SCC(C(=O)O)N; C(C(C(=O)O)N)SS(=O)(=O)O;
    C([C@@H](C(=O)O)N)SS(=O)(=O)O; N[CH](CS
    [S](O)(=O)=O)C(O)=O    		 CYSTEINE-S-SULFONIC ACID
    16571 CSV 1 C18 H24 N5 O12 P S InChI=1S/C18H24N5O12PS/c1
    9-9-1-3-22(17(29)20-9)16-
    13(28)14(7(5-24)33-16)35-
    36(31,37)32-6-8-11(26)12(
    27)15(34-8)23-4-2-10(25)2
    1-18(23)30/h1-4,7-8,11-16
    ,24,26-28H,5-6H2,(H,31,37
    )(H2,19,20,29)(H,21,25,30
    )/t7-,8-,11-,12-,13-,14-,
    15-,16-,36+/m1/s1;
    VZQLNJPTHATNOF-OXIRAOGTSA-N    		 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H]
    (O[P@](S)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@
    H]3O)N4C=CC(=O)NC4=O)[C@H]2O; C1=CN(C(=O
    )N=C1N)C2C(C(C(O2)CO)OP(=O)(OCC3C(C(C(O3
    )N4C=CC(=O)NC4=O)O)O)S)O; C1=CN(C(=O)N=C
    1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O[P@]
    (=O)(OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=
    CC(=O)NC4=O)O)O)S)O; NC1=NC(=O)N(C=C1)[C
    H]2O[CH](CO)[CH](O[P](S)(=O)OC[CH]3O[CH]
    ([CH](O)[CH]3O)N4C=CC(=O)NC4=O)[CH]2O; O
    =C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(S)O
    C4C(OC(N3C(=O)N=C(N)C=C3)C4O)CO
    16572 CSW 0 C3 H7 N O4 S InChI=1S/C3H7NO4S/c4-2(3(
    5)6)1-9(7)8/h2H,1,4H2,(H,
    5,6)(H,7,8)/t2-/m0/s1;
    ADVPTQAUNPRNPO-REOHCLBHSA-N    		 C([C@@H](C(=O)O)N)S(=O)O; O=C(O)C(N)CS(=
    O)O; N[C@@H](C[S](O)=O)C(O)=O; C(C(C(=O)
    O)N)S(=O)O; N[CH](C[S](O)=O)C(O)=O    		 CYSTEINE-S-DIOXIDE;
    CYSTEINE SULFINIC ACID
    16573 CSX
    DB03382    		 2 C3 H7 N O3 S InChI=1S/C3H7NO3S/c4-2(1-
    8-7)3(5)6/h2,8H,1,4H2,(H,
    5,6)/t2-/m0/s1;
    BHLMCOCHAVMHLD-REOHCLBHSA-N    		 N[CH](C[SH]=O)C(O)=O; C(C(C(=O)O)N)S=O;
    N[C@@H](C[S@@H]=O)C(O)=O; C([C@@H](C(=O)
    O)N)[S@H]=O; O=C(O)C(N)CS=O    		 S-OXY CYSTEINE
    16574 CSY 0 C14 H15 N3 O5 InChI=1S/C14H15N3O5/c15-1
    0(7-18)13-16-11(14(22)17(
    13)6-12(20)21)5-8-1-3-9(1
    9)4-2-8/h1-5,10,18-19H,6-
    7,15H2,(H,20,21)/b11-5-/t
    10-/m0/s1;
    XSUILVORURXWDH-QIMWGGGBSA-N    		 c1cc(ccc1/C=C\2/C(=O)N(C(=N2)[C@H](CO)N)
    CC(=O)O)O; O=C1C(\N=C(N1CC(=O)O)C(N)CO)=
    C\c2ccc(O)cc2; N[C@@H](CO)C1=N\C(=C/c2cc
    c(O)cc2)C(=O)N1CC(O)=O; c1cc(ccc1C=C2C(=
    O)N(C(=N2)C(CO)N)CC(=O)O)O; N[CH](CO)C1=
    NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O    		 [(4Z)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid;
    CHROMOPHORE (SER-TYR-GLY)
    16575 CSZ
    DB03049    		 0 C3 H7 N O2 S Se InChI=1S/C3H7NO2SSe/c4-2(
    1-7-8)3(5)6/h2,8H,1,4H2,(
    H,5,6)/t2-/m0/s1;
    KRUPEGHZMWTFPP-REOHCLBHSA-N    		 N[C@@H](CS[SeH])C(O)=O; C(C(C(=O)O)N)S[S
    eH]; N[CH](CS[SeH])C(O)=O; C([C@@H](C(=O
    )O)N)S[SeH]; O=C(O)C(N)CS[SeH]    		 S-SELANYL CYSTEINE
    16576 CT0
    CHEMBL1092824
    DB07591
    ZINC000002912211    		 2 C10 H13 N3 O2 S InChI=1S/C10H13N3O2S/c14-
    8(12-7-3-1-2-4-7)9(15)13-
    10-11-5-6-16-10/h5-7H,1-4
    H2,(H,12,14)(H,11,13,15);
    BJHPYHUDDCVBNG-UHFFFAOYSA-N    		 O=C(C(=O)NC1CCCC1)Nc2nccs2; O=C(NC1CCCC1
    )C(=O)Nc2sccn2; c1csc(n1)NC(=O)C(=O)NC2C
    CCC2    		 N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE
    16577 CT1
    CHEMBL113948
    DB07592
    ZINC000027083677    		 1 C18 H27 N O3 InChI=1S/C18H27NO3/c1-4-5
    -11-16(13-20)19-18(21)22-
    17(14(2)3)12-15-9-7-6-8-1
    0-15/h6-10,13-14,16-17H,4
    -5,11-12H2,1-3H3,(H,19,21
    )/t16-,17+/m0/s1;
    ZLZXUNHJWVLGTE-DLBZAZTESA-N    		 CCCC[CH](NC(=O)O[CH](Cc1ccccc1)C(C)C)C=O
    ; O=CC(NC(=O)OC(Cc1ccccc1)C(C)C)CCCC; CC
    CCC(C=O)NC(=O)OC(Cc1ccccc1)C(C)C; CCCC[C
    @@H](C=O)NC(=O)O[C@H](Cc1ccccc1)C(C)C; C
    CCC[C@H](NC(=O)O[C@H](Cc1ccccc1)C(C)C)C=
    O    		 (1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE
    16578 CT2
    CHEMBL117658
    DB07593
    ZINC000027091140    		 1 C19 H27 N O3 InChI=1S/C19H27NO3/c1-2-3
    -11-17(15-21)20-18(22)23-
    19(12-7-8-13-19)14-16-9-5
    -4-6-10-16/h4-6,9-10,15,1
    7H,2-3,7-8,11-14H2,1H3,(H
    ,20,22)/t17-/m0/s1;
    ONABDOMWRCXLPX-KRWDZBQOSA-N    		 CCCC[CH](NC(=O)OC1(CCCC1)Cc2ccccc2)C=O;
    O=C(OC2(Cc1ccccc1)CCCC2)NC(C=O)CCCC; CCC
    CC(C=O)NC(=O)OC1(CCCC1)Cc2ccccc2; CCCC[C
    @@H](C=O)NC(=O)OC1(CCCC1)Cc2ccccc2; CCCC
    [C@H](NC(=O)OC1(CCCC1)Cc2ccccc2)C=O    		 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE
    16579 CT3 0 C18 H32 O16 InChI=1S/C18H32O16/c19-1-
    4-7(22)8(23)12(27)17(31-4
    )34-15-6(3-21)32-18(13(28
    )10(15)25)33-14-5(2-20)30
    -16(29)11(26)9(14)24/h4-2
    9H,1-3H2/t4-,5-,6-,7-,8+,
    9-,10-,11-,12-,13-,14-,15
    -,16-,17+,18+/m1/s1;
    FYGDTMLNYKFZSV-CSHPIKHBSA-N    		 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)
    [C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](
    O)[C@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C
    @@H]1O; C([C@@H]1[C@H]([C@@H]([C@H]([C@@
    H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2
    O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)
    O)O)CO)CO)O)O)O)O; O(C1C(OC(O)C(O)C1O)CO
    )C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO;
    C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(
    C(C3O)O)O)CO)CO)O)O)O)O; OC[CH]1O[CH](O[
    CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[C
    H](O)[CH](O)[CH](O)O[CH]3CO)[CH](O)[CH](
    O)[CH]1O    		 beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose;
    Beta-CELLOTRIOSE
    16580 CT4
    CHEMBL259727
    ZINC000013827936    		 20 C6 H8 Cl N5 O2 S InChI=1S/C6H8ClN5O2S/c1-8
    -6(11-12(13)14)10-3-4-2-9
    -5(7)15-4/h2H,3H2,1H3,(H2
    ,8,10,11);
    PGOOBECODWQEAB-UHFFFAOYSA-N    		 CN/C(=N\[N+](=O)[O-])/NCc1cnc(s1)Cl; CNC
    (/NCc1sc(Cl)nc1)=N\[N+]([O-])=O; CNC(NCc
    1sc(Cl)nc1)=N[N+]([O-])=O; CNC(=N[N+](=O
    )[O-])NCc1cnc(s1)Cl; Clc1ncc(s1)CN/C(=N/
    [N+]([O-])=O)NC    		 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine
    16581 CT5
    CHEMBL399530
    DB07594
    ZINC000008536348    		 3 C20 H20 N2 O4 InChI=1S/C20H20N2O4/c1-3-
    12-8-14(16(24)10-15(12)23
    )20-19(11(2)21-22-20)13-4
    -5-17-18(9-13)26-7-6-25-1
    7/h4-5,8-10,23-24H,3,6-7H
    2,1-2H3,(H,21,22);
    OWPMENVYXDJDOW-UHFFFAOYSA-N    		 CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3ccc4c(c
    3)OCCO4; CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3
    ccc4OCCOc4c3; O1c2c(OCC1)cc(cc2)c4c(c3cc
    (c(O)cc3O)CC)nnc4C    		 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL
    16582 CT6
    DB07595
    ZINC000016052798    		 1 C18 H14 Br N5 InChI=1S/C18H14BrN5/c19-1
    5-3-1-2-14(10-15)16-11-18
    (24-17(23-16)6-9-22-24)21
    -12-13-4-7-20-8-5-13/h1-1
    1H,12H2,(H,21,22,23)/p+1;
    WSIQKQLAGWVKSL-UHFFFAOYSA-O    		 c1cc(cc(c1)Br)c2cc(n3c(n2)ccn3)NCc4ccncc
    4; Brc1cccc(c1)c2cc(NCc3ccncc3)n4nccc4n2
    ; Brc4cccc(c1nc3[n+](c(c1)NCc2ccncc2)ncc
    3)c4    		 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE
    16583 CT7
    DB02963    		 1 C13 H11 Cl N4 O2 S InChI=1S/C13H11ClN4O2S/c1
    -21(19,20)10-4-2-9(3-5-10
    )16-13-8-11(14)17-12-6-7-
    15-18(12)13/h2-8,16H,1H3;
    LVNXHNRYPADEAD-UHFFFAOYSA-N    		 O=S(=O)(c1ccc(cc1)Nc3cc(Cl)nc2ccnn23)C;
    CS(=O)(=O)c1ccc(cc1)Nc2cc(nc3n2ncc3)Cl;
    C[S](=O)(=O)c1ccc(Nc2cc(Cl)nc3ccnn23)cc1    		 (5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFONYLPHENYL)AMINE
    16584 CT8
    DB04669
    ZINC000012504458    		 1 C17 H14 Br N6 InChI=1S/C17H13BrN6/c18-1
    4-3-1-2-13(8-14)15-9-16(2
    4-17(23-15)21-11-22-24)20
    -10-12-4-6-19-7-5-12/h1-9
    ,11H,10H2,(H,20,21,22,23)
    /p+1;
    YWBFPKPWMSWWEA-UHFFFAOYSA-O    		 c1cc(cc(c1)Br)c2cc([n+]3c(n2)nc[nH]3)NCc
    4ccncc4; Brc1cccc(c1)c2cc(NCc3ccncc3)[n+
    ]4[nH]cnc4n2; Brc4cccc(c1nc3ncn[n+]3c(c1
    )NCc2ccncc2)c4    		 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-AMINE;
    TRIAZOLOPYRIMIDINE
    16585 CT9
    CHEMBL361348
    DB01888    		 1 C23 H33 N7 O2 S InChI=1S/C23H33N7O2S/c1-1
    5(2)20-14-25-30-22(27-18-
    9-11-19(12-10-18)33(31,32
    )29(3)4)13-21(28-23(20)30
    )26-17-7-5-16(24)6-8-17/h
    9-17,27H,5-8,24H2,1-4H3,(
    H,26,28)/t16-,17-;
    MDIWBYRNTPTYQI-QAQDUYKDSA-N    		 CC(C)c1cnn2c(Nc3ccc(cc3)[S](=O)(=O)N(C)C
    )cc(N[C@H]4CC[C@H](N)CC4)nc12; O=S(=O)(N
    (C)C)c1ccc(cc1)Nc2cc(nc3c(cnn23)C(C)C)NC
    4CCC(N)CC4; CC(C)c1cnn2c(Nc3ccc(cc3)[S](
    =O)(=O)N(C)C)cc(N[CH]4CC[CH](N)CC4)nc12;
    CC(C)c1cnn2c1nc(cc2Nc3ccc(cc3)S(=O)(=O)
    N(C)C)NC4CCC(CC4)N    		 4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAMIDE
    16586 CTA
    CHEMBL342672
    DB04269
    ZINC000027439086    		 1 C36 H45 N9 O8 InChI=1S/C36H45N9O8/c37-3
    6(38)39-16-4-8-26-31(49)3
    4(52)44-27(19-22-6-2-1-3-
    7-22)32(50)42-24(18-23-10
    -13-25(47)14-11-23)12-15-
    30(48)40-20-28(41-21-46)3
    5(53)45-17-5-9-29(45)33(5
    1)43-26/h1-3,6-7,10-15,21
    ,24,26-29,47H,4-5,8-9,16-
    20H2,(H,40,48)(H,41,46)(H
    ,42,50)(H,43,51)(H,44,52)
    (H4,37,38,39)/b15-12+/t24
    -,26+,27-,28+,29+/m1/s1;
    CDWXSPKJKIUEQF-BIXWYCRZSA-N    		 c1ccc(cc1)C[C@@H]2C(=O)N[C@H](\C=C\C(=O)
    NC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=
    O)C(=O)N2)CCCNC(=N)N)NC=O)Cc4ccc(cc4)O;
    NC(=N)NCCC[CH]1NC(=O)[CH]2CCCN2C(=O)[CH]
    (CNC(=O)C=C[CH](Cc3ccc(O)cc3)NC(=O)[CH](
    Cc4ccccc4)NC(=O)C1=O)NC=O; NC(=N)NCCC[C@
    @H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)
    \C=C\[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](Cc4
    ccccc4)NC(=O)C1=O)NC=O; O=C1N4C(C(=O)NC(
    C(=O)C(=O)NC(C(=O)NC(C=CC(=O)NCC1NC=O)Cc
    2ccc(O)cc2)Cc3ccccc3)CCCNC(=[N@H])N)CCC4
    ; c1ccc(cc1)CC2C(=O)NC(C=CC(=O)NCC(C(=O)
    N3CCCC3C(=O)NC(C(=O)C(=O)N2)CCCNC(=N)N)N
    C=O)Cc4ccc(cc4)O    		 CYCLOTHEONAMIDE A
    16587 CTB
    CHEMBL320049
    DB02094    		 2 C7 H10 B N O3 S InChI=1S/C7H10BNO3S/c10-7
    (9-5-8(11)12)4-6-2-1-3-13
    -6/h1-3,11-12H,4-5H2,(H,9
    ,10);
    VXAPSUDMBNWYNC-UHFFFAOYSA-N    		 O=C(NCB(O)O)Cc1sccc1; B(CNC(=O)Cc1cccs1)
    (O)O; OB(O)CNC(=O)Cc1sccc1    		 N-2-THIOPHEN-2-YL-ACETAMIDE BORONIC ACID
    16588 CTC
    CHEMBL404520
    DB09093
    ZINC000019701769    		 10 C22 H23 Cl N2 O8 InChI=1S/C22H23ClN2O8/c1-
    21(32)7-6-8-15(25(2)3)17(
    28)13(20(24)31)19(30)22(8
    ,33)18(29)11(7)16(27)12-1
    0(26)5-4-9(23)14(12)21/h4
    -5,7-8,15,26,28-29,32-33H
    ,6H2,1-3H3,(H2,24,31)/t7-
    ,8-,15-,21-,22-/m0/s1;
    CYDMQBQPVICBEU-XRNKAMNCSA-N    		 C[C@]1(c2c(ccc(c2C(=O)C3=C([C@]4([C@@H](
    C[C@@H]31)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)
    C)O)O)O)Cl)O; Clc1c4c(c(O)cc1)C(=O)C3=C(
    O)C2(O)C(=O)C(=C(O)C(N(C)C)C2CC3C4(O)C)C
    (=O)N; CC1(c2c(ccc(c2C(=O)C3=C(C4(C(CC31
    )C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)Cl)O;
    CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)
    C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)ccc(Cl)c4[
    C@@]3(C)O; CN(C)[CH]1[CH]2C[CH]3C(=C(O)[
    C]2(O)C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)ccc(
    Cl)c4[C]3(C)O    		 7-CHLOROTETRACYCLINE
    16589 CTD
    CHEMBL1231969
    DB04385
    ZINC000006091564    		 1 C10 H14 N2 O5 InChI=1S/C10H14N2O5/c11-5
    -1-2-12(7(14)3-5)10-9(16)
    8(15)6(4-13)17-10/h1-3,6,
    8-10,13,15-16H,4,11H2/t6-
    ,8-,9-,10-/m1/s1;
    OGADSZTVCUXSOK-PEBGCTIMSA-N    		 C1=CN(C(=O)C=C1N)C2C(C(C(O2)CO)O)O; NC1=
    CC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[
    C@H]2O; C1=CN(C(=O)C=C1N)[C@H]2[C@@H]([C
    @@H]([C@H](O2)CO)O)O; NC1=CC(=O)N(C=C1)[
    CH]2O[CH](CO)[CH](O)[CH]2O; O=C1C=C(N)C=
    CN1C2OC(C(O)C2O)CO    		 3-DEAZACYTIDINE
    16590 CTE
    ZINC000013386795    		 3 C11 H11 Cl N2 O2 InChI=1S/C11H11ClN2O2/c12
    -8-3-1-2-7-6(5-14-10(7)8)
    4-9(13)11(15)16/h1-3,5,9,
    14H,4,13H2,(H,15,16)/t9-/
    m0/s1;
    DMQFGLHRDFQKNR-VIFPVBQESA-N    		 c1cc2c(c[nH]c2c(c1)Cl)C[C@@H](C(=O)O)N;
    N[C@@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O; c1
    cc2c(c[nH]c2c(c1)Cl)CC(C(=O)O)N; N[CH](C
    c1c[nH]c2c(Cl)cccc12)C(O)=O; O=C(O)C(N)C
    c2c1cccc(Cl)c1nc2    		 7-CHLOROTRYPTOPHAN
    16591 CTF
    CHEMBL408967
    DB07596
    ZINC000029135869    		 1 C21 H28 N2 O4 S InChI=1S/C21H28N2O4S/c1-2
    1-9-7-15-16(18(21)6-4-14(
    21)8-10-22)5-3-13-11-20(2
    7-28(23,24)25)19(26-2)12-
    17(13)15/h11-12,14-16,18H
    ,3-9H2,1-2H3,(H2,23,24,25
    )/t14-,15+,16-,18+,21-/m1
    /s1;
    NTSPHKOMJMBWOU-NNKXXINSSA-N    		 CC12CCC3c4cc(c(cc4CCC3C1CCC2CC#N)OS(=O)(
    =O)N)OC; C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@
    H]3[C@@H]1CC[C@@H]2CC#N)OS(=O)(=O)N)OC;
    COc1cc2[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CC
    c2cc1O[S](N)(=O)=O)CC#N; O=S(=O)(Oc1cc3c
    (cc1OC)C2CCC4(C(CCC4C2CC3)CC#N)C)N; COc1
    cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3
    CCc2cc1O[S](N)(=O)=O)CC#N    		 (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate;
    2-methoxy-17beta-cyanomethylestra-1,3,5,(10)-trien-3-O-sulfamate, 19-Norpregna-1,3,5(10)-triene-21-nitrile,3-[(aminosulfonyl)oxy]-2-methoxy
    16592 CTG 0 C10 H17 N2 O10 P InChI=1S/C10H17N2O10P/c1-
    10(17)7(14)11-9(16)12(8(1
    0)15)6-2-4(13)5(22-6)3-21
    -23(18,19)20/h4-6,8,13,15
    ,17H,2-3H2,1H3,(H,11,14,1
    6)(H2,18,19,20)/t4-,5+,6+
    ,8-,10-/m0/s1;
    QWAYKDYQHLTLIL-LFOMBHIWSA-N    		 C[C@]1([C@@H](N(C(=O)NC1=O)[C@H]2C[C@@H]
    ([C@H](O2)COP(=O)(O)O)O)O)O; C[C]1(O)[CH
    ](O)N([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
    )C(=O)NC1=O; O=C1N(C(O)C(O)(C(=O)N1)C)C2
    OC(C(O)C2)COP(=O)(O)O; C[C@@]1(O)[C@H](O
    )N([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O
    2)C(=O)NC1=O; CC1(C(N(C(=O)NC1=O)C2CC(C(
    O2)COP(=O)(O)O)O)O)O    		 (5R,6S)-5,6-DIHYDRO-5,6-DIHYDROXYTHYMIDINE-5'-MONOPHOSPHATE
    16593 CTH 0 C4 H8 Cl N O3 InChI=1S/C4H8ClNO3/c5-1-2
    (7)3(6)4(8)9/h2-3,7H,1,6H
    2,(H,8,9)/t2-,3+/m1/s1;
    CETUIFTXYGHITB-GBXIJSLDSA-N    		 O=C(O)C(N)C(O)CCl; N[CH]([CH](O)CCl)C(O)
    =O; N[C@@H]([C@H](O)CCl)C(O)=O; C(C(C(C(
    =O)O)N)O)Cl; C([C@H]([C@@H](C(=O)O)N)O)C
    l    		 4-CHLOROTHREONINE
    16594 CTI
    CHEMBL13045
    DB17024
    ZINC000003872044    		 5 C21 H18 N O4 InChI=1S/C21H18NO4/c1-22-
    10-16-13(6-7-17(23-2)21(1
    6)24-3)14-5-4-12-8-18-19(
    26-11-25-18)9-15(12)20(14
    )22/h4-10H,11H2,1-3H3/q+1;
    LLEJIEBFSOEYIV-UHFFFAOYSA-N    		 COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1O
    C; O1c3c(OC1)cc2ccc4c5c(c[n+](c4c2c3)C)c
    (OC)c(OC)cc5; C[n+]1cc2c(ccc(c2OC)OC)c3c
    1c4cc5c(cc4cc3)OCO5    		 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;
    chelerythrine
    16595 CTJ
    ZINC000103537446    		 8 C22 H25 N6 O7 S2 InChI=1S/C22H24N6O7S2/c1-
    22(2,20(33)34)35-27-16(14
    -11-37-21(23)25-14)17(30)
    24-13(9-29)18-26-15(19(31
    )32)12(10-36-18)8-28-6-4-
    3-5-7-28/h3-7,9,11,13,18,
    26H,8,10H2,1-2H3,(H4-,23,
    24,25,30,31,32,33,34)/p+1
    /b27-16-/t13-,18-/m1/s1;
    BJJNSFSVDFPVPL-QNLDICNMSA-O    		 CC(C)(ON=C(C(=O)N[CH](C=O)[CH]1NC(=C(CS1
    )C[n+]2ccccc2)C(O)=O)c3csc(N)n3)C(O)=O;
    CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O
    )C2NC(=C(CS2)C[n+]3ccccc3)C(=O)O; CC(C)(
    C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=
    O)[C@@H]2NC(=C(CS2)C[n+]3ccccc3)C(=O)O;
    CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=
    C(CS1)C[n+]2ccccc2)C(O)=O)c3csc(N)n3)C(O
    )=O; O=C(O)C(O\N=C(\c1nc(sc1)N)C(=O)NC(C
    =O)C2SCC(=C(N2)C(=O)O)C[n+]3ccccc3)(C)C    		 1-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxoethyl]-4-carboxy-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium
    16596 CTK 1 C9 H13 N3 O4 S InChI=1S/C9H13N3O4S/c1-17
    (15,16)12-5-4-11-8-6-7(9(
    13)14)2-3-10-8/h2-3,6,12H
    ,4-5H2,1H3,(H,10,11)(H,13
    ,14);
    ALTOEXIXSCQSCE-UHFFFAOYSA-N    		 CS(=O)(=O)NCCNc1cc(ccn1)C(=O)O; C[S](=O)
    (=O)NCCNc1cc(ccn1)C(O)=O    		 2-[2-(methylsulfonylamino)ethylamino]pyridine-4-carboxylic acid
    16597 CTL
    CHEMBL46085
    DB07597
    ZINC000008699421    		 2 C10 H13 N O InChI=1S/C10H13NO/c11-9-6
    -5-7-3-1-2-4-8(7)10(9)12/
    h1-4,9-10,12H,5-6,11H2/t9
    -,10+/m0/s1;
    IIMSEFZOOYSTDO-VHSXEESVSA-N    		 N[CH]1CCc2ccccc2[CH]1O; c1ccc2c(c1)CCC(C
    2O)N; c1ccc2c(c1)CC[C@@H]([C@@H]2O)N; N[
    C@H]1CCc2ccccc2[C@H]1O; OC2c1ccccc1CCC2N    		 CIS-(1R,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL;
    CIS-(1R,2S)-1-HYDROXY-2-AMINO-1,2,3,4 TETRAHYDRONAPHTHALENE;
    CIS-(1R,2S)-2-AMINO-1-TETRALOL
    16598 CTM
    ZINC000003947979    		 2 C22 H22 Cl N O4 S InChI=1S/C22H22ClNO4S/c1-
    3-27-20(22(25)26)11-16-6-
    9-19(10-14(16)2)28-12-18-
    13-29-21(24-18)15-4-7-17(
    23)8-5-15/h4-10,13,20H,3,
    11-12H2,1-2H3,(H,25,26)/t
    20-/m0/s1;
    OTUKSARQRIIQDU-FQEVSTJZSA-N    		 CCO[C@@H](Cc1ccc(OCc2csc(n2)c3ccc(Cl)cc3
    )cc1C)C(O)=O; O=C(O)C(OCC)Cc3c(cc(OCc1nc
    (sc1)c2ccc(Cl)cc2)cc3)C; CCO[C@@H](Cc1cc
    c(cc1C)OCc2csc(n2)c3ccc(cc3)Cl)C(=O)O; C
    CO[CH](Cc1ccc(OCc2csc(n2)c3ccc(Cl)cc3)cc
    1C)C(O)=O; CCOC(Cc1ccc(cc1C)OCc2csc(n2)c
    3ccc(cc3)Cl)C(=O)O    		 (2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid;
    3-{4-[2-(4-Chloro-phenyl)-thiazol-4-ylmethoxy]-2-methyl-phenyl}-2-(S)-ethoxy-propionic acid
    16599 CTN
    CHEMBL95606
    DB02097
    ZINC000002583632    		 80 C9 H13 N3 O5 InChI=1S/C9H13N3O5/c10-5-
    1-2-12(9(16)11-5)8-7(15)6
    (14)4(3-13)17-8/h1-2,4,6-
    8,13-15H,3H2,(H2,10,11,16
    )/t4-,6-,7-,8-/m1/s1;
    UHDGCWIWMRVCDJ-XVFCMESISA-N    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)[C
    H]2O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@
    H]([C@H](O2)CO)O)O; NC1=NC(=O)N(C=C1)[C@
    @H]2O[C@H](CO)[C@@H](O)[C@H]2O; O=C1N=C(
    N)C=CN1C2OC(C(O)C2O)CO; C1=CN(C(=O)N=C1N
    )C2C(C(C(O2)CO)O)O    		 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE;
    CYTIDINE
    16600 CTO 0 C24 H41 N3 O16 InChI=1S/C24H41N3O16/c1-7
    (31)25-13-18(36)20(11(5-2
    9)39-22(13)38)42-24-15(27
    -9(3)33)19(37)21(12(6-30)
    41-24)43-23-14(26-8(2)32)
    17(35)16(34)10(4-28)40-23
    /h10-24,28-30,34-38H,4-6H
    2,1-3H3,(H,25,31)(H,26,32
    )(H,27,33)/t10-,11-,12-,1
    3-,14-,15-,16-,17-,18-,19
    -,20-,21-,22-,23+,24+/m1/
    s1;
    WZZVUHWLNMNWLW-VFCSDQTKSA-N    		 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[
    C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO
    )[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)
    [C@H]2NC(C)=O)[C@@H]1O; CC(=O)N[C@@H]1[C
    @H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@
    H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H
    ]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O
    )NC(=O)C)O; O=C(NC3C(O)C(O)C(OC3OC2C(OC(
    OC1C(OC(O)C(NC(=O)C)C1O)CO)C(NC(=O)C)C2O
    )CO)CO)C; CC(=O)N[CH]1[CH](O)O[CH](CO)[C
    H](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[C
    H](O)[CH](O)[CH]3NC(C)=O)[CH](O)[CH]2NC(
    C)=O)[CH]1O; CC(=O)NC1C(C(C(OC1O)CO)OC2C
    (C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)
    C)O)NC(=O)C)O    		 TRIACETYLCHITOTRIOSE;
    CHITOTRIOSE
    Reference:
    • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
    • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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