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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    16001 CD 227 Cd InChI=1S/Cd/q+2;
    WLZRMCYVCSSEQC-UHFFFAOYSA-N    		 [Cd++]; [Cd+2] CADMIUM ION
    16002 CD0
    ZINC000027644463    		 0 C21 H32 O2 InChI=1S/C21H32O2/c1-5-6-
    7-8-16-12-19(22)21(20(23)
    13-16)18-11-15(4)9-10-17(
    18)14(2)3/h12-13,15,17-18
    ,22-23H,2,5-11H2,1,3-4H3/
    t15-,17-,18+/m0/s1;
    CODIXLGYYWMJFS-RYQLBKOJSA-N    		 CCCCCc1cc(c(c(c1)O)[C@@H]2C[C@H](CC[C@H]
    2C(=C)C)C)O; CCCCCc1cc(O)c([CH]2C[CH](C)
    CC[CH]2C(C)=C)c(O)c1; CCCCCc1cc(c(c(c1)O
    )C2CC(CCC2C(=C)C)C)O; CCCCCc1cc(O)c([C@@
    H]2C[C@@H](C)CC[C@H]2C(C)=C)c(O)c1; c1(c
    (c(O)cc(c1)CCCCC)C2C(CCC(C2)C)/C(C)=C)O    		 2-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenzene-1,3-diol
    16003 CD1 0 Cd H2 O InChI=1/Cd.H2O/h;1H2/q+2;
    /rCdH2O/c1-2/h2H2/q+2;
    VGKPDSXRZOXXCL-ZGJLGKRKAC    		 [OH2][Cd+2]; O|[Cd++] CADMIUM ION, 1 WATER COORDINATED
    16004 CD2
    CHEMBL1738780
    ZINC000003962029    		 1 C20 H17 N5 O2 InChI=1S/C20H17N5O2/c21-6
    -8-25-19(20(26)27)11-18(2
    4-25)14-5-7-22-17(10-14)1
    5-9-13-3-1-2-4-16(13)23-1
    2-15/h1-5,7,9-12H,6,8,21H
    2,(H,26,27);
    IDPLDWUOSVSMNS-UHFFFAOYSA-N    		 NCCn1nc(cc1C(O)=O)c2ccnc(c2)c3cnc4ccccc4
    c3; O=C(O)c1cc(nn1CCN)c4ccnc(c2cc3ccccc3
    nc2)c4; c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc
    (n(n4)CCN)C(=O)O    		 1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-pyrazole-5-carboxylic acid
    16005 CD3 0 Cd H6 O3 InChI=1/Cd.3H2O/h;3*1H2/q
    +2;;;/rCdH6O3/c2-1(3)4/h2
    -4H2/q+2;
    NGHYQUMORBCTRL-SDPWMMMHAT    		 [OH2][Cd+2]([OH2])[OH2]; O|[Cd++](|O)|O CADMIUM ION, 3 WATERS COORDINATED
    16006 CD4 0 C65 H126 O17 P2 InChI=1S/C65H126O17P2/c1-
    5-9-13-17-21-25-29-33-37-
    41-45-49-62(67)75-55-60(8
    1-64(69)51-47-43-39-35-31
    -27-23-19-15-11-7-3)57-79
    -83(71,72)77-53-59(66)54-
    78-84(73,74)80-58-61(82-6
    5(70)52-48-44-40-36-32-28
    -24-20-16-12-8-4)56-76-63
    (68)50-46-42-38-34-30-26-
    22-18-14-10-6-2/h59-61,66
    H,5-58H2,1-4H3,(H,71,72)(
    H,73,74)/t60-,61-/m1/s1;
    SDCJNZZAOLRVCP-GTOSQJSUSA-N    		 CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(
    =O)(O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCC
    CCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC; CCCCCC
    CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC(CO[
    P@@](=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC
    )OC(=O)CCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCC
    CC; O=C(OC(COP(=O)(OCC(O)COP(=O)(O)OCC(O
    C(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)
    O)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCC; CC
    CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OC
    [C@H](O)CO[P@](O)(=O)OC[C@@H](COC(=O)CCC
    CCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCC
    CCCCCCCCCC; CCCCCCCCCCCCCC(=O)OC[CH](CO[
    P](O)(=O)OC[CH](O)CO[P](O)(=O)OC[CH](COC
    (=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC
    (=O)CCCCCCCCCCCCC    		 (2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-diphosphatriacont-1-yl tetradecanoate;
    tetramyristoyl-cardiolipin
    16007 CD5 0 Cd H10 O5 InChI=1/Cd.5H2O/h;5*1H2/q
    +2;;;;;/rCdH10O5/c2-1(3,4
    ,5)6/h2-6H2/q+2;
    UCXUYGUHKCVQIX-UPBFNGNMAC    		 O|[Cd++](|O)(|O)(|O)|O; [OH2][Cd+2]([OH2
    ])([OH2])([OH2])[OH2]    		 CADMIUM ION, 5 WATERS COORDINATED
    16008 CD6
    ZINC000095920612    		 2 C16 H16 N2 O4 S InChI=1S/C16H16N2O4S/c1-1
    0-9-23-15(18-14(10)16(21)
    22)12(8-19)17-13(20)7-11-
    5-3-2-4-6-11/h2-6,8,12,15
    H,1,7,9H2,(H,17,20)(H,21,
    22)/t12-,15-/m1/s1;
    ISCTZDPSWLBTMN-IUODEOHRSA-N    		 C=C1CSC(N=C1C(=O)O)C(C=O)NC(=O)Cc2ccccc2
    ; C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C=O)NC(
    =O)Cc2ccccc2; OC(=O)C1=N[CH](SCC1=C)[CH]
    (NC(=O)Cc2ccccc2)C=O; OC(=O)C1=N[C@H](SC
    C1=C)[C@H](NC(=O)Cc2ccccc2)C=O; O=CC(NC(
    =O)Cc1ccccc1)C2N=C(C(=O)O)\C(=C)CS2    		 (2R)-5-methylidene-2-{(1R)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
    16009 CD7 2 C12 H19 N5 O7 S InChI=1S/C12H19N5O7S/c13-
    9-1-2-10(16(6-9)7-18)12(2
    0)15-14-11(19)8-3-4-17(5-
    8)24-25(21,22)23/h7-8,10,
    13H,1-6H2,(H,14,19)(H,15,
    20)(H,21,22,23)/b13-9-/t8
    -,10+/m1/s1;
    APRDZKRWJZJQAT-NBGMFQDKSA-N    		 O[S](=O)(=O)ON1CC[CH](C1)C(=O)NNC(=O)[CH
    ]2CCC(=N)CN2C=O; O=CN1C(CCC(/C1)=N)C(NNC
    (=O)C2CCN(OS(=O)(=O)O)C2)=O; [H]/N=C\1/C
    C[C@H](N(C1)C=O)C(=O)NNC(=O)[C@@H]2CCN(C
    2)OS(=O)(=O)O; O[S](=O)(=O)ON1CC[C@H](C1
    )C(=O)NNC(=O)[C@@H]2CCC(=N)CN2C=O; C1CC(
    =N)CN(C1C(=O)NNC(=O)C2CCN(C2)OS(=O)(=O)O
    )C=O    		 (2S,5Z)-1-formyl-5-imino-N'-[(3R)-1-(sulfooxy)pyrrolidine-3-carbonyl]piperidine-2-carbohydrazide;
    open form - WCK 5153
    16010 CD8
    ZINC000095921292    		 4 C16 H16 N2 O5 S InChI=1S/C16H16N2O5S/c1-1
    0-8-24-15(17-12(10)14(21)
    22)16(9-19,23-2)18-13(20)
    11-6-4-3-5-7-11/h3-7,9,15
    H,1,8H2,2H3,(H,18,20)(H,2
    1,22)/t15-,16+/m1/s1;
    DDPBNTJUSOYARI-CVEARBPZSA-N    		 CO[C@@](C=O)([C@@H]1N=C(C(=C)CS1)C(=O)O)
    NC(=O)c2ccccc2; CO[C@@](NC(=O)c1ccccc1)(
    C=O)[C@H]2SCC(=C)C(=N2)C(O)=O; CO[C](NC(
    =O)c1ccccc1)(C=O)[CH]2SCC(=C)C(=N2)C(O)=
    O; COC(C=O)(C1N=C(C(=C)CS1)C(=O)O)NC(=O)
    c2ccccc2; O=CC(OC)(NC(=O)c1ccccc1)C2N=C(
    C(=O)O)\C(=C)CS2    		 (2R)-2-[(1S)-1-(benzoylamino)-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
    16011 CD9
    ZINC000066166929    		 2 C17 H12 Cl N O5 InChI=1S/C17H12ClNO5/c18-
    11-3-1-9-5-14(20)19(12(9)
    6-11)7-10-2-4-13-16(24-8-
    23-13)15(10)17(21)22/h1-4
    ,6H,5,7-8H2,(H,21,22);
    XVKFXTJLVSDWCE-UHFFFAOYSA-N    		 Clc1ccc2c(c1)N(C(=O)C2)Cc3ccc4OCOc4c3C(=
    O)O; c1cc2c(cc1Cl)N(C(=O)C2)Cc3ccc4c(c3C
    (=O)O)OCO4; OC(=O)c1c(CN2C(=O)Cc3ccc(Cl)
    cc23)ccc4OCOc14    		 5-[(6-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid
    16012 CDA
    CHEMBL141889
    DB07548
    ZINC000000602992    		 1 C20 H19 F3 N6 O2 InChI=1S/C20H19F3N6O2/c1-
    13-9-27-18(28-12-20(22,23
    )16-6-2-3-7-25-16)19(31)2
    9(13)11-17(30)26-10-15-14
    (21)5-4-8-24-15/h2-9H,10-
    12H2,1H3,(H,26,30)(H,27,2
    8);
    JXHWVKOKYDAROD-UHFFFAOYSA-N    		 CC1=CN=C(C(=O)N1CC(=O)NCc2c(cccn2)F)NCC(
    c3ccccn3)(F)F; CC1=CN=C(NCC(F)(F)c2ccccn
    2)C(=O)N1CC(=O)NCc3ncccc3F; Fc1cccnc1CNC
    (=O)CN3C(=CN=C(NCC(F)(F)c2ncccc2)C3=O)C    		 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRIDINYL)METHYL]ACETAMIDE
    16013 CDB
    DB07549    		 1 C21 H23 F3 N6 O2 InChI=1S/C21H21F3N6O2/c1-
    13-6-8-25-15(18(13)22)10-
    27-17(31)11-30-14(2)9-28-
    19(20(30)32)29-12-21(23,2
    4)16-5-3-4-7-26-16/h3-9H,
    10-12H2,1-2H3,(H,27,31)(H
    ,28,29)/p+2;
    WOYBPRBUPLYTPY-UHFFFAOYSA-P    		 CC1=C[NH+]=C(NCC(F)(F)c2cccc[nH+]2)C(=O)
    N1CC(=O)NCc3nccc(C)c3F; Cc1ccnc(c1F)CNC(
    =O)CN2C(=C[NH+]=C(C2=O)NCC(c3cccc[nH+]3)
    (F)F)C; O=C(NCc1nccc(c1F)C)CN2C(=C[NH+]=
    C(C2=O)NCC(F)(F)c3[nH+]cccc3)C    		 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDINYL)METHYL]ACETAMIDE
    16014 CDC
    CHEMBL1231700
    DB12153    		 29 C14 H26 N4 O11 P2 InChI=1S/C14H26N4O11P2/c1
    -18(2,3)6-7-26-30(22,23)2
    9-31(24,25)27-8-9-11(19)1
    2(20)13(28-9)17-5-4-10(15
    )16-14(17)21/h4-5,9,11-13
    ,19-20H,6-8H2,1-3H3,(H3-,
    15,16,21,22,23,24,25)/t9-
    ,11-,12-,13-/m1/s1;
    RZZPDXZPRHQOCG-OJAKKHQRSA-N    		 C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(
    C(C(O1)N2C=CC(=NC2=O)N)O)O; C[N+](C)(C)C
    CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]1[
    C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O
    ; C[N+](C)(C)CCO[P]([O-])(=O)O[P@](O)(=O
    )OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(
    =NC2=O)N; C[N+](C)(C)CCO[P]([O-])(=O)O[P
    ](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=C
    C(=NC2=O)N; [O-]P(=O)(OCC[N+](C)(C)C)OP(
    =O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O    		 [2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONIUM
    16015 CDD
    CHEMBL282837
    DB07550
    ZINC000000591438    		 1 C20 H17 Cl F3 N5 O3 InChI=1S/C20H17ClF3N5O3/c
    21-16-10-26-18(27-12-20(2
    3,24)15-7-3-4-8-29(15)32)
    19(31)28(16)11-17(30)25-9
    -13-5-1-2-6-14(13)22/h1-8
    ,10H,9,11-12H2,(H,25,30)(
    H,26,27);
    ZIGSBBKEPNQXRG-UHFFFAOYSA-N    		 Fc1ccccc1CNC(=O)CN3C(Cl)=CN=C(NCC(F)(F)c
    2[n+]([O-])cccc2)C3=O; c1ccc(c(c1)CNC(=O
    )CN2C(=CN=C(C2=O)NCC(c3cccc[n+]3[O-])(F)
    F)Cl)F; [O-][n+]1ccccc1C(F)(F)CNC2=NC=C(
    Cl)N(CC(=O)NCc3ccccc3F)C2=O    		 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE
    16016 CDE
    ZINC000002034504    		 0 C5 H13 N InChI=1S/C5H13N/c1-4(2)5(
    3)6/h4-5H,6H2,1-3H3/t5-/m
    1/s1;
    JOZZAIIGWFLONA-RXMQYKEDSA-N    		 CC(C)C(C)N; CC(C)[CH](C)N; CC(C)[C@@H](C
    )N; NC(C)C(C)C    		 1,2-DIMETHYL-PROPYLAMINE
    16017 CDF
    ZINC000012504415    		 2 C9 H15 N3 O11 P2 InChI=1S/C9H15N3O11P2/c10
    -5-1-2-12(9(15)11-5)8-7(1
    4)6(13)4(22-8)3-21-25(19,
    20)23-24(16,17)18/h1-2,4,
    6-8,13-14H,3H2,(H,19,20)(
    H2,10,11,15)(H2,16,17,18)
    /t4-,6-,7+,8+/m1/s1;
    ZWIADYZPOWUWEW-GVYWOMJSSA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP
    (=O)(O)O)O)O; O=P(O)(O)OP(=O)(O)OCC2OC(N
    1C(=O)N=C(N)C=C1)C(O)C2O; NC1=NC(=O)N(C=
    C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[
    CH](O)[CH]2O; C1=CN(C(=O)N=C1N)[C@@H]2[C
    @H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)
    (O)O)O)O; NC1=NC(=O)N(C=C1)[C@H]2O[C@H](
    CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H
    ]2O    		 4-AMINO-1-{5-O-[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]-ALPHA-D-ARABINOFURANOSYL}PYRIMIDIN-2(1H)-ONE
    16018 CDG
    DB01651    		 4 C10 H16 O8 InChI=1S/C10H16O8/c1-10(9
    (13)14)16-3-4-7(18-10)5(1
    1)6(12)8(15-2)17-4/h4-8,1
    1-12H,3H2,1-2H3,(H,13,14)
    /t4-,5-,6-,7+,8-,10-/m1/s
    1;
    ZDZVLEQWFATHTF-IJWOWSJNSA-N    		 CC1(OCC2C(O1)C(C(C(O2)OC)O)O)C(=O)O; CO[
    C@@H]1O[C@@H]2CO[C@](C)(O[C@@H]2[C@H](O)
    [C@H]1O)C(O)=O; C[C@]1(OC[C@@H]2[C@H](O1
    )[C@@H]([C@H]([C@@H](O2)OC)O)O)C(=O)O; C
    O[CH]1O[CH]2CO[C](C)(O[CH]2[CH](O)[CH]1O
    )C(O)=O; O=C(O)C1(OCC2OC(OC)C(O)C(O)C2O1
    )C    		 METHYL 4,6-O-[(1R)-1-CARBOXYETHYLIDENE]-BETA-D-GALACTOPYRANOSIDE
    16019 CDH
    DB02582    		 1 C14 H23 N3 O6 S InChI=1S/C14H23N3O6S/c1-7
    (2)11(14(22)23)17-12(19)9
    (6-24)16-10(18)5-3-4-8(15
    )13(20)21/h8-9,11,24H,1,3
    -6,15H2,2H3,(H,16,18)(H,1
    7,19)(H,20,21)(H,22,23)/t
    8?,9?,11-/m1/s1;
    BGZJEMYSINIAHS-NWGYLPEXSA-N    		 CC(=C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCCC(N
    )C(O)=O)C(O)=O; CC(=C)[CH](NC(=O)[CH](CS
    )NC(=O)CCCC(N)C(O)=O)C(O)=O; O=C(NC(C(=C
    )\C)C(=O)O)C(NC(=O)CCCC(C(=O)O)N)CS; CC(
    =C)C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O
    )N; CC(=C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC
    (=O)CCC[C@@H](C(=O)O)N    		 D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-ISODEHYDROVALINE
    16020 CDI
    DB03961
    ZINC000008419115    		 9 C5 H12 O9 P2 InChI=1S/C5H12O9P2/c1-5(3
    -6)4(7)2-12-15(8,9)14-16(
    10,11)13-5/h4,6-7H,2-3H2,
    1H3,(H,8,9)(H,10,11)/t4-,
    5+/m1/s1;
    SFRQRNJMIIUYDI-UHNVWZDZSA-N    		 C[C@@]1([C@@H](CO[P@](=O)(O[P@](=O)(O1)O
    )O)O)CO; C[C@@]1(CO)O[P@@](O)(=O)O[P@@](
    O)(=O)OC[C@H]1O; O=P1(OP(=O)(OCC(O)C(O1)
    (C)CO)O)O; CC1(C(COP(=O)(OP(=O)(O1)O)O)O
    )CO; C[C]1(CO)O[P](O)(=O)O[P](O)(=O)OC[C
    H]1O    		 2C-METHYL-D-ERYTHRITOL 2,4-CYCLODIPHOSPHATE
    16021 CDJ
    CHEMBL2414046
    ZINC000096282481    		 2 C15 H11 Cl N2 O InChI=1S/C15H11ClN2O/c16-
    10-6-4-9(5-7-10)14-8-12-1
    1(15(19)18-14)2-1-3-13(12
    )17/h1-8H,17H2,(H,18,19);
    WCRSKGPVBGETES-UHFFFAOYSA-N    		 Clc3ccc(C2=Cc1c(cccc1N)C(=O)N2)cc3; c1cc
    2c(c(c1)N)C=C(NC2=O)c3ccc(cc3)Cl; Nc1ccc
    c2C(=O)NC(=Cc12)c3ccc(Cl)cc3    		 5-amino-3-(4-chlorophenyl)isoquinolin-1(2H)-one
    16022 CDK
    ZINC000058633057    		 1 C18 H21 N5 O4 S2 InChI=1S/C18H21N5O4S2/c1-
    12-16(28-18(24)23(12)2)15
    -8-9-19-17(22-15)21-13-4-
    6-14(7-5-13)29(25,26)20-1
    0-11-27-3/h4-9,20H,10-11H
    2,1-3H3,(H,19,21,22);
    WQZVTNFUNLTGDW-UHFFFAOYSA-N    		 O=C3SC(c1nc(ncc1)Nc2ccc(cc2)S(=O)(=O)NCC
    OC)=C(N3C)C; CC1=C(SC(=O)N1C)c2ccnc(n2)N
    c3ccc(cc3)S(=O)(=O)NCCOC; COCCN[S](=O)(=
    O)c1ccc(Nc2nccc(n2)C3=C(C)N(C)C(=O)S3)cc
    1    		 4-[4-(3,4-DIMETHYL-2-OXO-2,3-DIHYDRO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-N-(2-METHOXY-ETHYL)-BENZENESULFONAMIDE
    16023 CDL 130 C81 H156 O17 P2 InChI=1S/C81H158O17P2/c1-
    5-9-13-17-21-25-29-33-37-
    41-45-49-53-57-61-65-78(8
    3)91-71-76(97-80(85)67-63
    -59-55-51-47-43-39-35-31-
    27-23-19-15-11-7-3)73-95-
    99(87,88)93-69-75(82)70-9
    4-100(89,90)96-74-77(98-8
    1(86)68-64-60-56-52-48-44
    -40-36-32-28-24-20-16-12-
    8-4)72-92-79(84)66-62-58-
    54-50-46-42-38-34-30-26-2
    2-18-14-10-6-2/h75-77,82H
    ,5-74H2,1-4H3,(H,87,88)(H
    ,89,90)/p-2/t76-,77-/m1/s
    1;
    XVTUQDWPJJBEHJ-KZCWQMDCSA-L    		 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-]
    )(=O)OC[C@@H](O)CO[P]([O-])(=O)OC[C@@H](
    COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC
    CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC; CCCCCC
    CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC
    (COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCC
    CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)
    CCCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O
    )OCC(COP(=O)([O-])OCC(COP(=O)([O-])OCC(C
    OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC
    CCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC; CCCCC
    CCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)O
    C[CH](O)CO[P]([O-])(=O)OC[CH](COC(=O)CCC
    CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O
    C(=O)CCCCCCCCCCCCCCCCC    		 CARDIOLIPIN;
    DIPHOSPHATIDYL GLYCEROL;
    BIS-(1,2-DIACYL-SN-GLYCERO-3-PHOSPHO)-1',3'-SN-GLYCEROL
    16024 CDM
    CHEMBL1231708
    DB03687
    ZINC000008419042    		 13 C14 H25 N3 O14 P2 InChI=1S/C14H25N3O14P2/c1
    -14(23,6-18)8(19)5-29-33(
    26,27)31-32(24,25)28-4-7-
    10(20)11(21)12(30-7)17-3-
    2-9(15)16-13(17)22/h2-3,7
    -8,10-12,18-21,23H,4-6H2,
    1H3,(H,24,25)(H,26,27)(H2
    ,15,16,22)/t7-,8-,10-,11-
    ,12-,14+/m1/s1;
    YFAUKWZNPVBCFF-XHIBXCGHSA-N    		 CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1
    )N2C=CC(=NC2=O)N)O)O)O)O; C[C@](O)(CO)[C
    @H](O)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]
    1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N
    ; C[C](O)(CO)[CH](O)CO[P](O)(=O)O[P](O)(
    =O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC
    2=O)N; O=P(O)(OCC(O)C(O)(C)CO)OP(=O)(O)O
    CC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O; C[C@](C
    O)([C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@
    @H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)
    N)O)O)O)O    		 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL
    16025 CDN 7 C58 H120 O17 P2 InChI=1S/C58H120O17P2/c1-
    5-9-13-16-19-22-25-27-30-
    33-36-40-44-57(62)74-53(4
    8-68-55(60)42-38-12-8-4)5
    0-72-76(64,65)70-46-52(59
    )47-71-77(66,67)73-51-54(
    49-69-56(61)43-39-35-32-2
    9-24-21-18-15-11-7-3)75-5
    8(63)45-41-37-34-31-28-26
    -23-20-17-14-10-6-2/h52-6
    3H,5-51H2,1-4H3,(H,64,65)
    (H,66,67)/t52-,53+,54+,55
    ?,56?,57?,58-/m0/s1;
    GKRASOJOCMJQMF-DUXRJKJQSA-N    		 CCCCCCCCCCCCCC[C@H](O)O[C@H](CO[C@H](O)C
    CCCC)CO[P@](O)(=O)OC[C@H](O)CO[P@](O)(=O
    )OC[C@@H](CO[C@H](O)CCCCCCCCCCCC)O[C@H](
    O)CCCCCCCCCCCCCC; O=P(O)(OCC(OC(O)CCCCCC
    CCCCCCCC)COC(O)CCCCC)OCC(O)COP(=O)(OCC(O
    C(O)CCCCCCCCCCCCCC)COC(O)CCCCCCCCCCCC)O;
    CCCCCCCCCCCCCCC(O)OC(COC(CCCCC)O)COP(=O
    )(O)OCC(COP(=O)(O)OCC(COC(CCCCCCCCCCCC)O
    )OC(CCCCCCCCCCCCCC)O)O; CCCCCCCCCCCCCCC(
    O)O[C@H](COC(CCCCC)O)CO[P@@](=O)(O)OC[C@
    @H](CO[P@@](=O)(O)OC[C@@H](COC(CCCCCCCCC
    CCC)O)O[C@@H](CCCCCCCCCCCCCC)O)O; CCCCCC
    CCCCCCCC[CH](O)O[CH](CO[CH](O)CCCCC)CO[P
    ](O)(=O)OC[CH](O)CO[P](O)(=O)OC[CH](CO[C
    H](O)CCCCCCCCCCCC)O[CH](O)CCCCCCCCCCCCCC    		 CARDIOLIPIN
    16026 CDO
    CHEMBL377681
    ZINC000034016419    		 1 C23 H32 N6 O4 InChI=1S/C23H32N6O4/c24-2
    1(25)17-9-8-16(12-26-17)1
    3-28-22(32)19-7-4-10-29(1
    9)23(33)18(27-14-20(30)31
    )11-15-5-2-1-3-6-15/h4,7-
    9,12,15,18-19,27H,1-3,5-6
    ,10-11,13-14H2,(H3,24,25)
    (H,28,32)(H,30,31)/t18-,1
    9+/m1/s1;
    DSEQCUGXKCOSSU-MOPGFXCFSA-N    		 O=C(NCc1ccc(nc1)C(=[N@H])N)C3C=CCN3C(=O)
    C(NCC(=O)O)CC2CCCCC2; [H]/N=C(/c1ccc(cn1
    )CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC3CCCC
    C3)NCC(=O)O)\N; NC(=N)c1ccc(CNC(=O)[CH]2
    C=CCN2C(=O)[CH](CC3CCCCC3)NCC(O)=O)cn1;
    [H]N=C(c1ccc(cn1)CNC(=O)C2C=CCN2C(=O)C(C
    C3CCCCC3)NCC(=O)O)N; NC(=N)c1ccc(CNC(=O)
    [C@@H]2C=CCN2C(=O)[C@@H](CC3CCCCC3)NCC(O
    )=O)cn1    		 2-((R)-1-((S)-2-(N-(6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLCARBAMOYL)-2H-PYRROL-1(5H)-YL)-3-CYCLOHEXYL-1-OXOPROPAN-2-YLAMINO)ACETIC ACID
    16027 CDP
    CHEMBL425252
    DB04555
    ZINC000008215624    		 187 C9 H15 N3 O11 P2 InChI=1S/C9H15N3O11P2/c10
    -5-1-2-12(9(15)11-5)8-7(1
    4)6(13)4(22-8)3-21-25(19,
    20)23-24(16,17)18/h1-2,4,
    6-8,13-14H,3H2,(H,19,20)(
    H2,10,11,15)(H2,16,17,18)
    /t4-,6-,7-,8-/m1/s1;
    ZWIADYZPOWUWEW-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP
    (=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[C@@H]2O[
    C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)
    [C@H]2O; O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O
    )N=C(N)C=C1)C(O)C2O; C1=CN(C(=O)N=C1N)[C
    @H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O
    )OP(=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[CH]2O
    [CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH
    ]2O    		 CYTIDINE-5'-DIPHOSPHATE
    16028 CDQ
    ZINC000066166930    		 10 C18 H14 Cl N O5 InChI=1S/C18H14ClNO5/c19-
    12-2-3-13-11(7-12)8-15(21
    )20(13)9-10-1-4-14-17(16(
    10)18(22)23)25-6-5-24-14/
    h1-4,7H,5-6,8-9H2,(H,22,2
    3);
    KBLBOZBAVQRJSU-UHFFFAOYSA-N    		 O=C(O)c2c(ccc1OCCOc12)CN4c3ccc(Cl)cc3CC4
    =O; OC(=O)c1c(CN2C(=O)Cc3cc(Cl)ccc23)ccc
    4OCCOc14; c1cc2c(cc1Cl)CC(=O)N2Cc3ccc4c(
    c3C(=O)O)OCCO4    		 6-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    16029 CDR
    DB03872    		 0 C6 H12 O3 InChI=1S/C6H12O3/c1-4-5(7
    )2-3-6(8)9-4/h4-8H,2-3H2,
    1H3/t4-,5+,6-/m1/s1;
    ZCYMCBOUZXAAJG-NGJCXOISSA-N    		 C[C@@H]1[C@H](CC[C@@H](O1)O)O; OC1C(OC(O
    )CC1)C; CC1C(CCC(O1)O)O; C[CH]1O[CH](O)C
    C[CH]1O; C[C@H]1O[C@@H](O)CC[C@@H]1O    		 (2R,5S,6R)-6-methyltetrahydro-2H-pyran-2,5-diol;
    2,3-DIDEOXYFUCOSE
    16030 CDS
    ZINC000064480331    		 2 C19 H20 N6 O5 S3 InChI=1S/C19H20N6O5S3/c1-
    9-13(33-8-21-9)4-3-10-6-3
    1-17(24-14(10)18(28)29)11
    (5-26)22-16(27)15(25-30-2
    )12-7-32-19(20)23-12/h3-5
    ,7-8,11,17,24H,6H2,1-2H3,
    (H2,20,23)(H,22,27)(H,28,
    29)/b4-3-,25-15-/t11-,17-
    /m1/s1;
    XCLKPDQELZKNLK-KRRFQGJCSA-N    		 O=CC(NC(=O)/C(=N\OC)c1nc(sc1)N)C2SCC(=C(
    N2)C(=O)O)/C=C\c3scnc3C; Cc1c(scn1)C=CC2
    =C(NC(SC2)C(C=O)NC(=O)C(=NOC)c3csc(n3)N)
    C(=O)O; CON=C(C(=O)N[CH](C=O)[CH]1NC(=C(
    CS1)C=Cc2scnc2C)C(O)=O)c3csc(N)n3; Cc1c(
    scn1)\C=C/C2=C(N[C@H](SC2)[C@@H](C=O)NC(
    =O)/C(=N\OC)/c3csc(n3)N)C(=O)O; CO\N=C(/
    C(=O)N[C@H](C=O)[C@@H]1NC(=C(CS1)\C=C/c2
    scnc2C)C(O)=O)c3csc(N)n3    		 (2R)-2-[(1R)-1-{[(2Z)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(METHOXYIMINO)ACETYL]AMINO}-2-OXOETHYL]-5-[(Z)-2-(4-METHYL-1,3-THIAZOL-5-YL)VINYL]-3,6-DIHYDRO-2H-1,3-THIAZINE-4-CARBOXYLIC ACID
    16031 CDT
    DB03364
    ZINC000002087309    		 3 C6 H12 N2 O3 S InChI=1S/C6H12N2O3S/c1-12
    -3-2-4(5(9)10)8-6(7)11/h4
    H,2-3H2,1H3,(H,9,10)(H3,7
    ,8,11)/t4-/m1/s1;
    DEWDMTSMCKXBNP-SCSAIBSYSA-N    		 O=C(NC(C(=O)O)CCSC)N; CSCCC(C(=O)O)NC(=O
    )N; CSCC[C@H](C(=O)O)NC(=O)N; CSCC[C@@H]
    (NC(N)=O)C(O)=O; CSCC[CH](NC(N)=O)C(O)=O    		 4-METHYLSULFANYL-2-UREIDO-BUTYRIC ACID;
    N-CARBAMYL-D-METHIONINE
    16032 CDU
    CHEMBL67158
    DB03677
    ZINC000014880861    		 2 C17 H34 N2 O InChI=1S/C17H34N2O/c1-2-3
    -4-5-6-7-8-12-15-18-17(20
    )19-16-13-10-9-11-14-16/h
    16H,2-15H2,1H3,(H2,18,19,
    20);
    LPXYBLIRYGCMPQ-UHFFFAOYSA-N    		 CCCCCCCCCCNC(=O)NC1CCCCC1; O=C(NC1CCCCC1
    )NCCCCCCCCCC    		 N-CYCLOHEXYL-N'-DECYLUREA
    16033 CDV
    CHEMBL187835
    DB01847
    ZINC000082069927    		 2 C6 H12 N2 O3 InChI=1S/C6H12N2O3/c1-3(2
    )4(5(9)10)8-6(7)11/h3-4H,
    1-2H3,(H,9,10)(H3,7,8,11)
    /t4-/m1/s1;
    JDXMIYHOSFNZKO-SCSAIBSYSA-N    		 CC(C)C(C(=O)O)NC(=O)N; O=C(O)C(NC(=O)N)C
    (C)C; CC(C)[C@H](C(=O)O)NC(=O)N; CC(C)[C
    H](NC(N)=O)C(O)=O; CC(C)[C@@H](NC(N)=O)C
    (O)=O    		 3-METHYL-2-UREIDO-BUTYRIC ACID;
    N-CARBAMYL-D-VALINE
    16034 CDW
    ZINC000058632629    		 0 C9 H13 N2 O7 P InChI=1S/C9H13N2O7P/c12-5
    -3-8(11-7-1-2-10(7)9(11)1
    3)18-6(5)4-17-19(14,15)16
    /h1-2,5-8,12H,3-4H2,(H2,1
    4,15,16)/t5-,6+,7+,8+/m0/
    s1;
    MFBBRWBWVQMJIV-LXGUWJNJSA-N    		 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2[CH]3C
    =CN3C2=O; O=C2N1C=CC1N2C3OC(C(O)C3)COP(=
    O)(O)O; C1C(C(OC1N2C3C=CN3C2=O)COP(=O)(O
    )O)O; O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)
    =O)N2[C@@H]3C=CN3C2=O; C1[C@@H]([C@H](O[
    C@H]1N2[C@@H]3C=CN3C2=O)COP(=O)(O)O)O    		 (4R)-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-1,3-DIAZABICYCLO[2.2.0]HEX-5-EN-2-ONE
    16035 CDX
    CHEMBL1231714
    ZINC000087515510    		 2 C11 H16 N4 O4 InChI=1S/C11H16N4O4/c1-7(
    15-5-10(18)13-11(19)6-15)
    2-14-3-8(16)12-9(17)4-14/
    h7H,2-6H2,1H3,(H,12,16,17
    )(H,13,18,19)/t7-/m1/s1;
    BMKDZUISNHGIBY-SSDOTTSWSA-N    		 CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2; C
    [CH](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2;
    C[C@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)
    C2; O=C2NC(=O)CN(CC(N1CC(=O)NC(=O)C1)C)C
    2    		 (S)-4,4'-(1-METHYL-1,2-ETHANEDIYL)BIS-2,6-PIPERAZINEDIONE;
    ICRF-187
    16036 CDY
    DB02103
    ZINC000001614293    		 1 C10 H12 Cl N5 O2 InChI=1S/C10H12ClN5O2/c11
    -10-14-8(12)7-9(15-10)16(
    4-13-7)6-2-1-5(3-17)18-6/
    h4-6,17H,1-3H2,(H2,12,14,
    15)/t5-,6+/m0/s1;
    FNLILOONPKMGST-NTSWFWBYSA-N    		 Clc1nc(c2ncn(c2n1)C3OC(CC3)CO)N; Nc1nc(C
    l)nc2n(cnc12)[CH]3CC[CH](CO)O3; c1nc2c(n
    c(nc2n1C3CCC(O3)CO)Cl)N; Nc1nc(Cl)nc2n(c
    nc12)[C@H]3CC[C@@H](CO)O3; c1nc2c(nc(nc2
    n1[C@H]3CC[C@H](O3)CO)Cl)N    		 2-CHLORODIDEOXYADENOSINE
    16037 CDZ 1 C25 H36 O4 InChI=1S/C25H36O4/c1-15(2
    )9-10-19-22(27)20(21(26)1
    8(7)8)24(29)25(23(19)28,1
    3-11-16(3)4)14-12-17(5)6/
    h9,11-12,18,27-28H,10,13-
    14H2,1-8H3;
    UNCDMWKTFLUPHZ-UHFFFAOYSA-N    		 O=C(C1=C(O)C(=C(O)C(C1=O)(C\C=C(/C)C)C\C
    =C(/C)C)C\C=C(/C)C)C(C)C; CC(C)C(=O)C1=C
    (C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C
    )C)O; CC(C)C(=O)C1=C(O)C(=C(O)C(CC=C(C)C
    )(CC=C(C)C)C1=O)CC=C(C)C    		 3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
    16038 CE 7 Ce InChI=1S/Ce/q+3;
    XQTIWNLDFPPCIU-UHFFFAOYSA-N    		 [Ce+3] CERIUM (III) ION
    16039 CE0
    ZINC000103536077    		 0 C17 H26 N6 O8 S2 InChI=1S/C17H26N6O8S2/c1-
    6-4-32-13(22-9(6)15(27)28
    )11(16(29)31-3-7(18)14(25
    )26)21-12(24)10(23-30-2)8
    -5-33-17(19)20-8/h7-8,10-
    11,13,22-23H,3-5,18H2,1-2
    H3,(H2,19,20)(H,21,24)(H,
    25,26)(H,27,28)/t7-,8+,10
    +,11-,13+/m0/s1;
    BJJLQDBWOOZXNR-HURACDMBSA-N    		 CC1=C(N[C@H](SC1)[C@@H](C(=O)OC[C@@H](C(
    =O)O)N)NC(=O)C(C2CSC(=N2)N)NOC)C(=O)O; C
    ON[C@H]([C@H]1CSC(=N1)N)C(=O)N[C@@H]([C@
    @H]2NC(=C(C)CS2)C(O)=O)C(=O)OC[C@H](N)C(
    O)=O; CON[CH]([CH]1CSC(=N1)N)C(=O)N[CH](
    [CH]2NC(=C(C)CS2)C(O)=O)C(=O)OC[CH](N)C(
    O)=O; CC1=C(NC(SC1)C(C(=O)OCC(C(=O)O)N)N
    C(=O)C(C2CSC(=N2)N)NOC)C(=O)O; O=C(O)C(N
    )COC(=O)C(NC(=O)C(NOC)C1N=C(SC1)N)C2SCC(
    =C(N2)C(=O)O)C    		 (2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-1-{[(2R)-2-[(4S)-2-amino-4,5-dihydro-1,3-thiazol-4-yl]-2-(methoxyamino)acetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
    16040 CE1
    CHEMBL501722
    ZINC000042805225    		 0 C28 H58 O9 InChI=1S/C28H58O9/c1-2-3-
    4-5-6-7-8-9-10-11-13-30-1
    5-17-32-19-21-34-23-25-36
    -27-28-37-26-24-35-22-20-
    33-18-16-31-14-12-29/h29H
    ,2-28H2,1H3;
    YYELLDKEOUKVIQ-UHFFFAOYSA-N    		 O(CCOCCOCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCO;
    CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO    		 O-DODECANYL OCTAETHYLENE GLYCOL;
    THESIT
    16041 CE2
    DB03319    		 3 C10 H15 N2 O4 InChI=1S/C10H16N2O4/c1-10
    (2,3)7-5(8(13)12-16-7)4-6
    (11)9(14)15/h6H,4,11H2,1-
    3H3,(H,12,13)(H,14,15)/p-
    1/t6-/m0/s1;
    PIXJURSCCVBKRF-LURJTMIESA-M    		 CC(C)(C)c1c(c(no1)[O-])CC(C(=O)[O-])[NH3
    +]; [O-]c1noc(c1CC(C([O-])=O)[NH3+])C(C)
    (C)C; CC(C)(C)c1onc([O-])c1C[CH]([NH3+])
    C([O-])=O; CC(C)(C)c1c(c(no1)[O-])C[C@@H
    ](C(=O)[O-])[NH3+]; CC(C)(C)c1onc([O-])c
    1C[C@H]([NH3+])C([O-])=O    		 3-(5-TERT-BUTYL-3-OXIDOISOXAZOL-4-YL)-L-ALANINATE;
    (S)-ATPA;
    (S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYL-ISOXAZOL-4-YL)PROPIONIC ACID
    16042 CE3
    CHEMBL1730
    DB00493
    ZINC000004468780    		 11 C16 H17 N5 O7 S2 InChI=1S/C16H17N5O7S2/c1-
    6(22)28-3-7-4-29-14-10(13
    (24)21(14)11(7)15(25)26)1
    9-12(23)9(20-27-2)8-5-30-
    16(17)18-8/h5,10,14H,3-4H
    2,1-2H3,(H2,17,18)(H,19,2
    3)(H,25,26)/b20-9-/t10-,1
    4-/m1/s1;
    GPRBEKHLDVQUJE-QSWIMTSFSA-N    		 CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)
    /C(=N\OC)/c3csc(n3)N)SC1)C(=O)O; CON=C(C
    (=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)COC(
    C)=O)c3csc(N)n3; O=C(O)C=2N3C(=O)C(NC(=O
    )C(=N\OC)/c1nc(sc1)N)C3SCC=2COC(=O)C; CC
    (=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)c3csc
    (n3)N)SC1)C(=O)O; CO\N=C(/C(=O)N[C@H]1[C
    @H]2SCC(=C(N2C1=O)C(O)=O)COC(C)=O)c3csc(
    N)n3    		 (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicy clo[4.2.0]oct-2-ene-2-carboxylic acid;
    CEFOTAXIME
    16043 CE4
    ZINC000038321454    		 11 C14 H15 N5 O6 S2 InChI=1S/C14H15N5O6S2/c1-
    5-3-26-11(18-7(5)12(21)22
    )9(13(23)24)17-10(20)8(19
    -25-2)6-4-27-14(15)16-6/h
    4,9,11H,1,3H2,2H3,(H2,15,
    16)(H,17,20)(H,21,22)(H,2
    3,24)/b19-8-/t9-,11+/m0/s
    1;
    ZRDXEERHKBZJMY-KTFFUYHOSA-N    		 CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]([C@@H]2
    N=C(C(=C)CS2)C(=O)O)C(=O)O; CON=C(C(=O)N
    [CH]([CH]1SCC(=C)C(=N1)C(O)=O)C(O)=O)c2c
    sc(N)n2; C=C2/C(C(O)=O)=NC(C(C(O)=O)NC(/
    C(c1csc(n1)N)=N\OC)=O)SC2; CON=C(c1csc(n
    1)N)C(=O)NC(C2N=C(C(=C)CS2)C(=O)O)C(=O)O
    ; CO\N=C(/C(=O)N[C@@H]([C@H]1SCC(=C)C(=N
    1)C(O)=O)C(O)=O)c2csc(N)n2    		 (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro -2H-1,3-thiazine-4-carboxylic acid;
    cefotaxime, hydrolyzed, C3'-cleaved, open, unbound form
    16044 CE5 0 C30 H52 O26 InChI=1S/C30H52O26/c31-1-
    6-11(36)12(37)18(43)27(49
    -6)54-23-8(3-33)51-29(20(
    45)14(23)39)56-25-10(5-35
    )52-30(21(46)16(25)41)55-
    24-9(4-34)50-28(19(44)15(
    24)40)53-22-7(2-32)48-26(
    47)17(42)13(22)38/h6-47H,
    1-5H2/t6-,7-,8-,9-,10-,11
    -,12+,13-,14-,15-,16-,17-
    ,18-,19-,20-,21-,22-,23-,
    24-,25-,26-,27+,28+,29+,3
    0+/m1/s1;
    FTNIPWXXIGNQQF-FFFJRYSISA-N    		 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C
    (C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O
    )CO)CO)CO)CO)O)O)O)O; O(C2C(OC(OC1C(O)C(
    O)C(O)OC1CO)C(O)C2O)CO)C5OC(C(OC4OC(CO)C
    (OC3OC(CO)C(O)C(O)C3O)C(O)C4O)C(O)C5O)CO
    ; C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)
    O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[
    C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@
    @H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H
    ]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)CO)
    CO)CO)O)O)O)O; OC[CH]1O[CH](O[CH]2[CH](O
    )[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](
    O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)[CH]
    (O[CH]4CO)O[CH]5[CH](O)[CH](O)[CH](O)O[C
    H]5CO)[CH](O)[CH](O)[CH]1O; 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[C
    @@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O
    [C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](
    O)O[C@@H]5CO)[C@H](O)[C@@H](O)[C@@H]1O    		 CELLOPENTAOSE
    16045 CE6 0 C36 H62 O31 InChI=1S/C36H62O31/c37-1-
    7-13(43)14(44)21(51)32(58
    -7)64-27-9(3-39)60-34(23(
    53)16(27)46)66-29-11(5-41
    )62-36(25(55)18(29)48)67-
    30-12(6-42)61-35(24(54)19
    (30)49)65-28-10(4-40)59-3
    3(22(52)17(28)47)63-26-8(
    2-38)57-31(56)20(50)15(26
    )45/h7-56H,1-6H2/t7-,8-,9
    -,10-,11-,12-,13-,14+,15-
    ,16-,17-,18-,19-,20-,21-,
    22-,23-,24-,25-,26-,27-,2
    8-,29-,30-,31-,32+,33+,34
    +,35+,36+/m1/s1;
    OCIBBXPLUVYKCH-FYTDUCIRSA-N    		 O(C3C(OC(OC2C(O)C(O)C(OC1C(O)C(O)C(O)OC1
    CO)OC2CO)C(O)C3O)CO)C6OC(C(OC5OC(CO)C(OC
    4OC(CO)C(O)C(O)C4O)C(O)C5O)C(O)C6O)CO; C
    (C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(
    C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC
    6C(OC(C(C6O)O)O)CO)CO)CO)CO)CO)O)O)O)O;
    OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[
    CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO
    )O[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]
    5[CH](O)[CH](O)[CH](O[CH]5CO)O[CH]6[CH](
    O)[CH](O)[CH](O)O[CH]6CO)[CH](O)[CH](O)[
    CH]1O; 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[C@@H]3CO)O[C@H]4[C@H](
    O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]5[C@H
    ](O)[C@@H](O)[C@@H](O[C@@H]5CO)O[C@H]6[C
    @H](O)[C@@H](O)[C@H](O)O[C@@H]6CO)[C@H](
    O)[C@@H](O)[C@@H]1O    		 CELLOHEXAOSE
    16046 CE7 0 C4 H10 N2 O4 InChI=1S/C4H10N2O4/c5-2(1
    -3(6)7)4(8,9)10/h2,8-10H,
    1,5H2,(H2,6,7)/t2-/m0/s1;
    USGVMGIFCLHDGU-REOHCLBHSA-N    		 N[C@@H](CC(N)=O)C(O)(O)O; C([C@@H](C(O)(
    O)O)N)C(=O)N; C(C(N)=O)C(N)C(O)(O)O; C(C
    (C(O)(O)O)N)C(=O)N; N[CH](CC(N)=O)C(O)(O
    )O    		 (3S)-3-amino-4,4,4-trihydroxybutanamide
    16047 CE8 0 C48 H82 O41 InChI=1S/C48H82O41/c49-1-
    9-17(57)18(58)27(67)42(76
    -9)84-35-11(3-51)78-44(29
    (69)20(35)60)86-37-13(5-5
    3)80-46(31(71)22(37)62)88
    -39-15(7-55)82-48(33(73)2
    4(39)64)89-40-16(8-56)81-
    47(32(72)25(40)65)87-38-1
    4(6-54)79-45(30(70)23(38)
    63)85-36-12(4-52)77-43(28
    (68)21(36)61)83-34-10(2-5
    0)75-41(74)26(66)19(34)59
    /h9-74H,1-8H2/t9-,10-,11-
    ,12-,13-,14-,15-,16-,17-,
    18+,19-,20-,21-,22-,23-,2
    4-,25-,26-,27-,28-,29-,30
    -,31-,32-,33-,34-,35-,36-
    ,37-,38-,39-,40-,41-,42+,
    43+,44+,45+,46+,47+,48+/m
    1/s1;
    RUJILUJOOCOSRO-UNLXIWHUSA-N    		 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C
    (C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O
    C6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C
    (C8O)O)O)CO)CO)CO)CO)CO)CO)CO)O)O)O)O; O
    C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[C
    H]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)
    O[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]5
    [CH](O)[CH](O)[CH](O[CH]5CO)O[CH]6[CH](O
    )[CH](O)[CH](O[CH]6CO)O[CH]7[CH](O)[CH](
    O)[CH](O[CH]7CO)O[CH]8[CH](O)[CH](O)[CH]
    (O)O[CH]8CO)[CH](O)[CH](O)[CH]1O; OC8C(O
    )C(O)OC(CO)C8OC7OC(CO)C(OC6OC(CO)C(OC5OC
    (C(OC4OC(C(OC3OC(CO)C(OC2OC(CO)C(OC1OC(C
    O)C(O)C(O)C1O)C(O)C2O)C(O)C3O)C(O)C4O)CO
    )C(O)C5O)CO)C(O)C6O)C(O)C7O; C([C@@H]1[C
    @H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]
    (O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O
    [C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C
    @H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H
    ]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@H](
    [C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H]([C
    @@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H]([C@@
    H]([C@H]8O)O)O)CO)CO)CO)CO)CO)CO)CO)O)O)
    O)O; 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[C@@H]3CO)O[C@H]4[C@H](O)
    [C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]5[C@H](
    O)[C@@H](O)[C@@H](O[C@@H]5CO)O[C@H]6[C@H
    ](O)[C@@H](O)[C@@H](O[C@@H]6CO)O[C@H]7[C
    @H](O)[C@@H](O)[C@@H](O[C@@H]7CO)O[C@H]8
    [C@H](O)[C@@H](O)[C@H](O)O[C@@H]8CO)[C@H
    ](O)[C@@H](O)[C@@H]1O    		 CELLOOCTAOSE
    16048 CE9
    CHEMBL1231723
    DB06811
    ZINC000008214662    		 0 C30 H62 O10 InChI=1S/C30H62O10/c1-2-3
    -4-5-6-7-8-9-10-11-13-32-
    15-17-34-19-21-36-23-25-3
    8-27-29-40-30-28-39-26-24
    -37-22-20-35-18-16-33-14-
    12-31/h31H,2-30H2,1H3;
    ONJQDTZCDSESIW-UHFFFAOYSA-N    		 CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
    ; O(CCOCCOCCO)CCOCCOCCOCCOCCOCCOCCCCCCCC
    CCCC    		 DODECYL NONA ETHYLENE GLYCOL ETHER;
    POLYDOCANOL;
    THESIT
    16049 CEA 0 C3 H7 N O3 S InChI=1/C3H7NO3S/c4-2(1-8
    -7)3(5)6/h2,7H,1,4H2,(H,5
    ,6)/t2-/m0/s1/f/h5H;
    FXIRVRPOOYSARH-SNQCPAJUDD    		 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-HYDROXY-CYSTEINE;
    CYSTEINE SULFENIC ACID
    16050 CEB
    DB07551
    ZINC000002047035    		 1 C10 H15 Cl N6 InChI=1S/C10H15ClN6/c1-4-
    10(3,6-12)17-9-15-7(11)14
    -8(16-9)13-5-2/h4-5H2,1-3
    H3,(H2,13,14,15,16,17)/t1
    0-/m0/s1;
    IUCVBFHDSFSEIK-JTQLQIEISA-N    		 CCNc1nc(Cl)nc(N[C](C)(CC)C#N)n1; Clc1nc(
    nc(n1)NC(C#N)(C)CC)NCC; CC[C@@](C)(C#N)N
    c1nc(nc(n1)Cl)NCC; CCNc1nc(Cl)nc(N[C@@](
    C)(CC)C#N)n1; CCC(C)(C#N)Nc1nc(nc(n1)Cl)
    NCC    		 2-CHLORO-4-ETHYLAMINO-6-(S(-)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE;
    DG-420314
    16051 CEC 0 C3 H6 Cl N O InChI=1/C3H6ClNO/c4-1-2-5
    -3-6/h3H,1-2H2,(H,5,6)/f/
    h5H;
    BJONJCOFENHEJJ-JSWHHWTPCH    		 C(CCl)NC=O; ClCCNC=O CHLOROETHYLCARBAMOYL GROUP
    16052 CED
    DB04133
    ZINC000100033959    		 13 C14 H16 N2 O4 S2 InChI=1S/C14H16N2O4S2/c1-
    8-7-22-13(16-12(8)14(19)2
    0)10(6-17)15-11(18)5-9-3-
    2-4-21-9/h2-4,6,10,13,16H
    ,5,7H2,1H3,(H,15,18)(H,19
    ,20)/t10-,13-/m1/s1;
    SFVACKBZMIZHCK-ZWNOBZJWSA-N    		 CC1=C(NC(SC1)C(C=O)NC(=O)Cc2cccs2)C(=O)O
    ; O=CC(NC(=O)Cc1sccc1)C2SCC(=C(C(=O)O)N2
    )C; CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)Cc
    2cccs2)C(=O)O; CC1=C(N[C@H](SC1)[C@H](NC
    (=O)Cc2sccc2)C=O)C(O)=O; CC1=C(N[CH](SC1
    )[CH](NC(=O)Cc2sccc2)C=O)C(O)=O    		 5-METHYL-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL]-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID;
    DEGRADED CEPHALORIDINE, open form
    16053 CEE
    ZINC000001641679    		 1 C8 H9 Cl InChI=1S/C8H9Cl/c9-7-6-8-
    4-2-1-3-5-8/h1-5H,6-7H2;
    MNNZINNZIQVULG-UHFFFAOYSA-N    		 c1ccc(cc1)CCCl; ClCCc1ccccc1 (2-chloroethyl)benzene
    16054 CEF
    DB08375
    ZINC000015605562    		 51 C14 H15 N5 O5 S2 InChI=1S/C14H15N5O5S2/c1-
    6-4-25-12(18-9(6)13(22)23
    )7(3-20)16-11(21)10(19-24
    -2)8-5-26-14(15)17-8/h3,5
    ,7,12H,1,4H2,2H3,(H2,15,1
    7)(H,16,21)(H,22,23)/b19-
    10-/t7-,12-/m1/s1;
    NRYMPLKBKFIWQC-YVCCLBOHSA-N    		 CO\N=C(/C(=O)N[C@H](C=O)[C@H]1SCC(=C)C(=
    N1)C(O)=O)c2csc(N)n2; CO/N=C(/c1csc(n1)N
    )\C(=O)NC(C=O)C2N=C(C(=C)CS2)C(=O)O; CON
    =C(c1csc(n1)N)C(=O)NC(C=O)C2N=C(C(=C)CS2
    )C(=O)O; CON=C(C(=O)N[CH](C=O)[CH]1SCC(=
    C)C(=N1)C(O)=O)c2csc(N)n2    		 CEFOTAXIME, C3' cleaved, open, bound form
    16055 CEG
    ZINC000058633126    		 1 C9 H14 O8 InChI=1S/C9H14O8/c1-9(8(1
    3)14)15-2-3-6(17-9)4(10)5
    (11)7(12)16-3/h3-7,10-12H
    ,2H2,1H3,(H,13,14)/t3-,4-
    ,5-,6-,7-,9+/m1/s1;
    QVVFNJUJKXWFAU-GLPGPYIRSA-N    		 CC1(OCC2C(O1)C(C(C(O2)O)O)O)C(=O)O; C[C@
    @]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@
    H](O2)O)O)O)C(=O)O; C[C]1(OC[CH]2O[CH](O
    )[CH](O)[CH](O)[CH]2O1)C(O)=O; C[C@@]1(O
    C[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]
    2O1)C(O)=O; O=C(O)C1(OCC2OC(O)C(O)C(O)C2
    O1)C    		 4,6-O-[(1S)-1-carboxyethylidene]-beta-D-glucopyranose;
    4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-GLUCOSE;
    4,6-O-[(1S)-1-carboxyethylidene]-beta-D-glucose;
    4,6-O-[(1S)-1-carboxyethylidene]-D-glucose;
    4,6-O-[(1S)-1-carboxyethylidene]-glucose
    16056 CEH
    DB02136
    ZINC000150342633    		 1 C32 H42 N6 O13 S InChI=1S/C32H42N6O13S/c1-
    15(26(42)34-16(2)29(44)45
    )33-27(43)20(36-22(40)12-
    11-21(30(46)47)35-17(3)39
    )10-9-19-14-52-28(38-24(1
    9)31(48)49)25(32(50)51)37
    -23(41)13-18-7-5-4-6-8-18
    /h4-8,15-16,20-21,25,28,3
    8H,9-14H2,1-3H3,(H,33,43)
    (H,34,42)(H,35,39)(H,36,4
    0)(H,37,41)(H,44,45)(H,46
    ,47)(H,48,49)(H,50,51)/t1
    5-,16-,20+,21-,25+,28-/m1
    /s1;
    PEUIVMLYMKXUBF-PULJXETJSA-N    		 C[CH](NC(=O)[CH](C)NC(=O)[CH](CCC1=C(N[C
    H](SC1)[CH](NC(=O)Cc2ccccc2)C(O)=O)C(O)=
    O)NC(=O)CC[CH](NC(C)=O)C(O)=O)C(O)=O; C[
    C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC1=C(
    N[C@H](SC1)[C@H](NC(=O)Cc2ccccc2)C(O)=O)
    C(O)=O)NC(=O)CC[C@@H](NC(C)=O)C(O)=O)C(O
    )=O; CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCC1=C(
    NC(SC1)C(C(=O)O)NC(=O)Cc2ccccc2)C(=O)O)N
    C(=O)CCC(C(=O)O)NC(=O)C; C[C@H](C(=O)N[C
    @H](C)C(=O)O)NC(=O)[C@H](CCC1=C(N[C@H](S
    C1)[C@@H](C(=O)O)NC(=O)Cc2ccccc2)C(=O)O)
    NC(=O)CC[C@H](C(=O)O)NC(=O)C; O=C(O)C(NC
    (=O)C(NC(=O)C(NC(=O)CCC(C(=O)O)NC(=O)C)C
    CC1=C(NC(SC1)C(NC(=O)Cc2ccccc2)C(=O)O)C(
    =O)O)C)C    		 5-{3-(S)-(4-(R)-ACETYLAMINO-4-CARBOXY-BUTYRYLAMINO)-3-[1-(R)-(1-(R)-CARBOXY-ETHYLCARBAMOYL)-ETHYLCARBAMOYL]-PROPYL}-2-( CARBOXY-PHENYLACETYLAMINO-METHYL)-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID;
    CEPHALOSPORIN ANALOG
    16057 CEI
    DB04049
    ZINC000006580946    		 17 C25 H21 N3 O3 InChI=1S/C25H21N3O3/c29-2
    0-10-6-18(7-11-20)15-24(3
    1)28-25-22(14-17-4-2-1-3-
    5-17)27-23(16-26-25)19-8-
    12-21(30)13-9-19/h1-13,16
    ,29-30H,14-15H2,(H,26,28,
    31);
    CJIIERPDFZUYPI-UHFFFAOYSA-N    		 Oc1ccc(CC(=O)Nc2ncc(nc2Cc3ccccc3)c4ccc(O
    )cc4)cc1; c1ccc(cc1)Cc2c(ncc(n2)c3ccc(cc
    3)O)NC(=O)Cc4ccc(cc4)O; O=C(Nc1ncc(nc1Cc
    2ccccc2)c3ccc(O)cc3)Cc4ccc(O)cc4    		 N-[3-BENZYL-5-(4-HYDROXYPHENYL)PYRAZIN-2-YL]-2-(4-HYDROXYPHENYL)ACETAMIDE;
    COELENTERAMIDE
    16058 CEJ
    CHEMBL224233
    ZINC000003861294    		 1 C5 H6 O2 InChI=1S/C5H6O2/c6-4-1-2-
    5(7)3-4/h1-3H2;
    LOGSONSNCYTHPS-UHFFFAOYSA-N    		 O=C1CC(=O)CC1; O=C1CCC(=O)C1; C1CC(=O)CC
    1=O    		 CYCLOPENTANE-1,3-DIONE
    16059 CEK
    CHEMBL1231733
    ZINC000034985333    		 1 C28 H23 N O7 InChI=1S/C28H23NO7/c1-14(
    30)22-18(31)12-21-28(2,26
    (22)33)24-19(32)11-20(35-
    3)23(25(24)36-21)27(34)29
    -13-16-9-6-8-15-7-4-5-10-
    17(15)16/h4-12,31-32H,13H
    2,1-3H3,(H,29,34)/t28-/m1
    /s1;
    GHOGOLYMMHFNIT-MUUNZHRXSA-N    		 CC(=O)C1=C(C=C2[C@@](C1=O)(c3c(cc(c(c3O2
    )C(=O)NCc4cccc5c4cccc5)OC)O)C)O; COc1cc(
    O)c2c(OC3=CC(=C(C(C)=O)C(=O)[C]23C)O)c1C
    (=O)NCc4cccc5ccccc45; CC(=O)C1=C(C=C2C(C
    1=O)(c3c(cc(c(c3O2)C(=O)NCc4cccc5c4cccc5
    )OC)O)C)O; COc1cc(O)c2c(OC3=CC(=C(C(C)=O
    )C(=O)[C@@]23C)O)c1C(=O)NCc4cccc5ccccc45    		 (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(1-naphthylmethyl)-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide;
    (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(naphthalen-1-ylmethyl)-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carbox amide
    16060 CEL
    CHEMBL118
    DB00482
    ZINC000002570895    		 12 C17 H14 F3 N3 O2 S InChI=1S/C17H14F3N3O2S/c1
    -11-2-4-12(5-3-11)15-10-1
    6(17(18,19)20)22-23(15)13
    -6-8-14(9-7-13)26(21,24)2
    5/h2-10H,1H3,(H2,21,24,25
    );
    RZEKVGVHFLEQIL-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)[S](N)(=O)=
    O)C(F)(F)F; Cc1ccc(cc1)c2cc(nn2c3ccc(cc3
    )S(=O)(=O)N)C(F)(F)F; O=S(=O)(c3ccc(n1nc
    (cc1c2ccc(cc2)C)C(F)(F)F)cc3)N    		 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE;
    CELECOXIB
    16061 CEM
    ZINC000033821247    		 1 C8 H11 N O5 InChI=1S/C8H11NO5/c10-4-1
    -3-9-7(8(13)14)6(12)2-5-1
    1/h1,3-7,9,12H,2H2,(H,13,
    14)/b3-1-/t6-,7+/m0/s1;
    DIQBZADGQQVQIO-WHFQOLMOSA-N    		 C(C=O)C(C(C(=O)O)NC=CC=O)O; O[CH](CC=O)[
    CH](NC=CC=O)C(O)=O; O=CCC(O)C(N\C=C/C=O)
    C(=O)O; C(C=O)C([C@H](C(=O)O)N\C=C/C=O)O
    ; O[C@@H](CC=O)[C@@H](N\C=C/C=O)C(O)=O    		 N-(1-CARBOXY-2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-CISPROPENYL)AMINE
    16062 CEN
    ZINC000008927232    		 2 C15 H18 N2 O8 S InChI=1S/C15H18N2O8S/c1-7
    (18)25-5-8-6-26-14-11(13(
    22)17(14)12(8)15(23)24)16
    -9(19)3-2-4-10(20)21/h11,
    14H,2-6H2,1H3,(H,16,19)(H
    ,20,21)(H,23,24)/t11-,14-
    /m1/s1;
    IXUSDMGLUJZNFO-BXUZGUMPSA-N    		 CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)
    CCCC(=O)O)SC1)C(=O)O; CC(=O)OCC1=C(N2C(C
    (C2=O)NC(=O)CCCC(=O)O)SC1)C(=O)O; CC(=O)
    OCC1=C(N2[CH](SC1)[CH](NC(=O)CCCC(O)=O)C
    2=O)C(O)=O; CC(=O)OCC1=C(N2[C@H](SC1)[C@
    H](NC(=O)CCCC(O)=O)C2=O)C(O)=O; O=C2N1C(
    =C(CSC1C2NC(=O)CCCC(=O)O)COC(=O)C)C(=O)O    		 7BETA-(4CARBOXYBUTANAMIDO) CEPHALOSPORANIC ACID;
    GLUTARYL 7-AMINO CEPHALOSPORANIC ACID
    16063 CEO
    ZINC000024635612    		 3 C14 H14 N2 O4 S2 InChI=1S/C14H14N2O4S2/c1-
    8-7-22-13(16-12(8)14(19)2
    0)10(6-17)15-11(18)5-9-3-
    2-4-21-9/h2-4,6,10,13H,1,
    5,7H2,(H,15,18)(H,19,20)/
    t10-,13-/m1/s1;
    FYGLCWWPHIWVKN-ZWNOBZJWSA-N    		 C=C1CSC(N=C1C(=O)O)C(C=O)NC(=O)Cc2cccs2;
    OC(=O)C1=N[CH](SCC1=C)[CH](NC(=O)Cc2scc
    c2)C=O; OC(=O)C1=N[C@H](SCC1=C)[C@H](NC(
    =O)Cc2sccc2)C=O; C=C1CS[C@@H](N=C1C(=O)O
    )[C@@H](C=O)NC(=O)Cc2cccs2; O=CC(NC(=O)C
    c1sccc1)C2N=C(\C(=C)CS2)C(=O)O    		 5-METHYLENE-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL]-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID;
    HYDROLYZED CEPHALOTHIN
    16064 CEP
    DB03450
    ZINC000100033206    		 5 C16 H18 N2 O6 S2 InChI=1S/C16H18N2O6S2/c1-
    24-13(21)5-9-8-26-15(18-1
    4(9)16(22)23)11(7-19)17-1
    2(20)6-10-3-2-4-25-10/h2-
    4,7,11,15,18H,5-6,8H2,1H3
    ,(H,17,20)(H,22,23)/t11-,
    15-/m1/s1;
    UUWFGEKEQSCSMB-IAQYHMDHSA-N    		 COC(=O)CC1=C(N[C@H](SC1)[C@H](NC(=O)Cc2s
    ccc2)C=O)C(O)=O; COC(=O)CC1=C(N[CH](SC1)
    [CH](NC(=O)Cc2sccc2)C=O)C(O)=O; COC(=O)C
    C1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)Cc2cccs
    2)C(=O)O; O=C(OC)CC1=C(NC(SC1)C(NC(=O)Cc
    2sccc2)C=O)C(=O)O; COC(=O)CC1=C(NC(SC1)C
    (C=O)NC(=O)Cc2cccs2)C(=O)O    		 CEPHALOTHIN GROUP
    16065 CEQ
    DB02265
    ZINC000169748472    		 1 C5 H14 Si InChI=1S/C5H14Si/c1-5-6(2
    ,3)4/h5H2,1-4H3;
    UKAJDOBPPOAZSS-UHFFFAOYSA-N    		 CC[Si](C)(C)C ETHYL-TRIMETHYL-SILANE
    16066 CER
    ZINC000003872002    		 24 C12 H19 N O3 InChI=1S/C12H19NO3/c1-2-3
    -4-5-6-7-8-10(14)11(15)9-
    12(13)16/h2-3,5-6,11,15H,
    4,7-9H2,1H3,(H2,13,16)/b3
    -2+,6-5+/t11-/m0/s1;
    QEPYZBPOTYDXNA-FECJWDPASA-N    		 CC=CCC=CCCC(=O)[CH](O)CC(N)=O; C/C=C/C/C
    =C/CCC(=O)[C@@H](O)CC(N)=O; C\C=C\C\C=C\
    CCC(=O)[C@H](CC(=O)N)O; CC=CCC=CCCC(=O)C
    (CC(=O)N)O; O=C(N)CC(O)C(=O)CC/C=C/C/C=C
    /C    		 (2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMIDE;
    CERULENIN
    16067 CES
    ZINC000103536170    		 9 C15 H17 N3 O7 S InChI=1S/C15H17N3O7S/c1-7
    -6-26-13(17-9(7)14(20)21)
    11(15(22)23)16-12(19)10(1
    8-24-2)8-4-3-5-25-8/h3-5,
    11,13,17H,6H2,1-2H3,(H,16
    ,19)(H,20,21)(H,22,23)/b1
    8-10-/t11-,13+/m0/s1;
    XTOFBDKWRLNHGR-LHLQUDMSSA-N    		 CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)/C(
    =N\OC)/c2ccco2)C(=O)O; CON=C(C(=O)N[CH](
    [CH]1NC(=C(C)CS1)C(O)=O)C(O)=O)c2occc2;
    CO\N=C(C(=O)N[C@@H]([C@@H]1NC(=C(C)CS1)C
    (O)=O)C(O)=O)\c2occc2; CC1=C(NC(SC1)C(C(
    =O)O)NC(=O)C(=NOC)c2ccco2)C(=O)O; O=C(O)
    C(NC(=O)/C(=N\OC)c1occc1)C2SCC(=C(N2)C(=
    O)O)C    		 2-[CARBOXY-(2-FURAN-2-YL-2-METHOXYIMINO-ACETYLAMINO)-METHYL]-5-METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID;
    CEFUROXIME (INHIBITION FORM)
    16068 CET
    DB07552
    ZINC000002047027    		 1 C10 H15 Cl N6 InChI=1S/C10H15ClN6/c1-4-
    10(3,6-12)17-9-15-7(11)14
    -8(16-9)13-5-2/h4-5H2,1-3
    H3,(H2,13,14,15,16,17)/t1
    0-/m1/s1;
    IUCVBFHDSFSEIK-SNVBAGLBSA-N    		 CCNc1nc(Cl)nc(N[C](C)(CC)C#N)n1; Clc1nc(
    nc(n1)NC(C#N)(C)CC)NCC; CC[C@](C)(C#N)Nc
    1nc(nc(n1)Cl)NCC; CCNc1nc(Cl)nc(N[C@](C)
    (CC)C#N)n1; CCC(C)(C#N)Nc1nc(nc(n1)Cl)NC
    C    		 2-CHLORO-4-ETHYLAMINO-6-(R(+)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE;
    DG-420315
    16069 CEU
    CHEMBL495112    		 1 C10 H18 N6 InChI=1S/C10H18N6/c1-12-8
    -7-9(14-10(11)13-8)16-5-3
    -15(2)4-6-16/h7H,3-6H2,1-
    2H3,(H3,11,12,13,14);
    ZZGIYIUKTWQYCW-UHFFFAOYSA-N    		 CNc1cc(nc(N)n1)N2CCN(C)CC2; CNc1cc(nc(n1
    )N)N2CCN(CC2)C    		 N4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
    16070 CEV
    ZINC000098208738    		 0 C11 H20 N2 O3 InChI=1S/C11H20N2O3/c1-2-
    16-10(14)4-3-9(12)7-8-5-6
    -13-11(8)15/h8-9H,2-7,12H
    2,1H3,(H,13,15)/t8-,9+/m0
    /s1;
    BLWBKGMLORNBPP-DTWKUNHWSA-N    		 CCOC(=O)CCC(CC1CCNC1=O)N; CCOC(=O)CC[C@@
    H](N)C[C@@H]1CCNC1=O; CCOC(=O)CC[C@H](C[
    C@@H]1CCNC1=O)N; CCOC(=O)CC[CH](N)C[CH]1
    CCNC1=O; O=C1NCCC1CC(N)CCC(=O)OCC    		 ethyl (4R)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
    16071 CEW 2 C14 H19 N5 O5 S2 InChI=1S/C14H19N5O5S2/c1-
    6-4-25-12(18-9(6)13(22)23
    )7(3-20)16-11(21)10(19-24
    -2)8-5-26-14(15)17-8/h3,5
    ,7,12,14,17-18H,4,15H2,1-
    2H3,(H,16,21)(H,22,23)/b1
    9-10+/t7-,12-,14?/m1/s1;
    FAPGDVXEBFTUCY-VMCWCDDNSA-N    		 CO/N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(C)C
    S1)C(O)=O)C2=CS[C@H](N)N2; O=CC(NC(=O)\C
    (=N\OC)C1=CSC(N)N1)C2SCC(=C(N2)C(=O)O)C;
    CC1=C(NC(SC1)C(C=O)NC(=O)C(=NOC)C2=CSC(
    N2)N)C(=O)O; CON=C(C(=O)N[CH](C=O)[CH]1N
    C(=C(C)CS1)C(O)=O)C2=CS[CH](N)N2; CC1=C(
    N[C@H](SC1)[C@@H](C=O)NC(=O)C(=NOC)C2=CS
    C(N2)N)C(=O)O    		 (2R)-2-[(1R)-1-({[(2R)-2-amino-2,3-dihydro-1,3-thiazol-4-yl](methoxyimino)acetyl}amino)-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
    16072 CEX 0 C30 H52 O26 InChI=1S/C30H52O26/c31-1-
    6-11(36)12(37)18(43)27(49
    -6)54-23-8(3-33)51-29(20(
    45)14(23)39)56-25-10(5-35
    )52-30(21(46)16(25)41)55-
    24-9(4-34)50-28(19(44)15(
    24)40)53-22-7(2-32)48-26(
    47)17(42)13(22)38/h6-47H,
    1-5H2/t6-,7-,8-,9-,10-,11
    -,12+,13-,14-,15-,16-,17-
    ,18-,19-,20-,21-,22-,23-,
    24-,25-,26+,27-,28-,29-,3
    0-/m1/s1;
    FTNIPWXXIGNQQF-DWTFCAFKSA-N    		 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C
    (C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O
    )CO)CO)CO)CO)O)O)O)O; C([C@@H]1[C@H]([C@
    @H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]
    ([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H](
    [C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([
    C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C
    @@H]([C@H]5O)O)O)CO)CO)CO)CO)O)O)O)O; OC
    [CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH
    ]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)O
    [CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]5[
    CH](O)[CH](O)[CH](O)O[CH]5CO)[CH](O)[CH]
    (O)[CH]1O; 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[C@@H]3CO)O[C@H]4[C@H]
    (O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H
    ](O)[C@@H](O)[C@@H](O)O[C@@H]5CO)[C@H](O
    )[C@@H](O)[C@@H]1O    		 alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4) -alpha-D-glucopyranose;
    maltopentaose
    16073 CEY 0 C36 H62 O31 InChI=1S/C36H62O31/c37-1-
    7-13(43)14(44)21(51)32(58
    -7)64-27-9(3-39)60-34(23(
    53)16(27)46)66-29-11(5-41
    )62-36(25(55)18(29)48)67-
    30-12(6-42)61-35(24(54)19
    (30)49)65-28-10(4-40)59-3
    3(22(52)17(28)47)63-26-8(
    2-38)57-31(56)20(50)15(26
    )45/h7-56H,1-6H2/t7-,8-,9
    -,10-,11-,12-,13-,14+,15-
    ,16-,17-,18-,19-,20-,21-,
    22-,23-,24-,25-,26-,27-,2
    8-,29-,30-,31+,32-,33-,34
    -,35-,36-/m1/s1;
    OCIBBXPLUVYKCH-QXVNYKTNSA-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[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O
    )[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](
    O)[C@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H]
    (O)[C@@H](O)O[C@@H]6CO)[C@H](O)[C@@H](O)
    [C@@H]1O; C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O
    )OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC
    (C(C5O)O)OC6C(OC(C(C6O)O)O)CO)CO)CO)CO)C
    O)O)O)O)O; C([C@@H]1[C@H]([C@@H]([C@H]([
    C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@
    H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H
    ]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]
    4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5
    O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O
    )O)O)CO)CO)CO)CO)CO)O)O)O)O; OC[CH]1O[CH
    ](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH
    ]3[CH](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH]
    (O)[CH](O)[CH](O[CH]4CO)O[CH]5[CH](O)[CH
    ](O)[CH](O[CH]5CO)O[CH]6[CH](O)[CH](O)[C
    H](O)O[CH]6CO)[CH](O)[CH](O)[CH]1O    		 alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4) -alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose;
    maltohexaose
    16074 CEZ
    ZINC000013548337    		 1 C12 H22 O12 InChI=1S/C12H22O12/c13-1-
    3(15)10(7(18)8(19)11(21)2
    2)24-12-9(20)6(17)5(16)4(
    2-14)23-12/h3-10,12-20H,1
    -2H2,(H,21,22)/t3-,4-,5-,
    6+,7-,8-,9-,10-,12+/m1/s1;
    JYTUSYBCFIZPBE-ZNLUKOTNSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[
    C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O
    )O)O)O)O; OC[C@@H](O)[C@@H](O[C@@H]1O[C@
    H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[
    C@@H](O)C(O)=O; O(C(C(C(C(O)=O)O)O)C(O)C
    O)C1OC(CO)C(O)C(C1O)O; OC[CH](O)[CH](O[C
    H]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)
    [CH](O)C(O)=O; C(C1C(C(C(C(O1)OC(C(CO)O)
    C(C(C(=O)O)O)O)O)O)O)O    		 4-O-beta-D-glucopyranosyl-D-gluconic acid;
    cellobionic acid;
    4-O-beta-D-glucosyl-D-gluconic acid;
    4-O-D-glucosyl-D-gluconic acid;
    4-O-glucosyl-D-gluconic acid
    16075 CF 0 Cf InChI=1S/Cf/q+3;
    NJOOSZZTDCOTJQ-UHFFFAOYSA-N    		 [Cf+3] CALIFORNIUM ION
    16076 CF0
    CHEMBL116838    		 0 C H3 F InChI=1S/CH3F/c1-2/h1H3;
    NBVXSUQYWXRMNV-UHFFFAOYSA-N    		 CF; FC fluoromethane;
    Fluoro methyl group
    16077 CF1
    CHEMBL522174
    ZINC000000099601    		 1 C15 H11 Cl F3 N O3 InChI=1S/C15H11ClF3NO3/c1
    -23-9-3-5-12(10(7-9)14(21
    )22)20-13-6-8(15(17,18)19
    )2-4-11(13)16/h2-7,20H,1H
    3,(H,21,22);
    FYBDCWMCUHIQSM-UHFFFAOYSA-N    		 COc1ccc(c(c1)C(=O)O)Nc2cc(ccc2Cl)C(F)(F)
    F; Clc2ccc(cc2Nc1ccc(OC)cc1C(=O)O)C(F)(F
    )F; COc1ccc(Nc2cc(ccc2Cl)C(F)(F)F)c(c1)C
    (O)=O    		 2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-5-methoxybenzoic acid
    16078 CF2
    ZINC000058661114    		 1 C25 H26 N10 O7 InChI=1S/C25H26N10O7/c1-1
    0-5-12-13(6-11(10)2)34(20
    -18(29-12)22(38)33-24(39)
    31-20)4-3-27-25(40)41-8-1
    5-14(36)7-16(42-15)35-9-2
    8-17-19(35)30-23(26)32-21
    (17)37/h5-6,9,14-16,36H,3
    -4,7-8H2,1-2H3,(H,27,40)(
    H,33,38,39)(H3,26,30,32,3
    7)/t14-,15+,16+/m0/s1;
    JIELMHTXDVQHJI-ARFHVFGLSA-N    		 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CCNC
    (=O)OC[C@@H]4[C@H](C[C@@H](O4)n5cnc6c5N=
    C(NC6=O)N)O; Cc1cc2c(cc1C)N(C3=NC(=O)NC(
    =O)C3=N2)CCNC(=O)OCC4C(CC(O4)n5cnc6c5N=C
    (NC6=O)N)O; Cc1cc2N=C3C(=O)NC(=O)N=C3N(C
    CNC(=O)OC[C@H]4O[C@H](C[C@@H]4O)n5cnc6C(
    =O)NC(=Nc56)N)c2cc1C; O=C2C3=Nc1cc(c(cc1
    N(C3=NC(=O)N2)CCNC(=O)OCC6OC(n5cnc4c5N=C
    (N)NC4=O)CC6O)C)C; Cc1cc2N=C3C(=O)NC(=O)
    N=C3N(CCNC(=O)OC[CH]4O[CH](C[CH]4O)n5cnc
    6C(=O)NC(=Nc56)N)c2cc1C    		 2'-deoxy-5'-O-{[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)ethyl]carbamoyl}guanosine
    16079 CF3
    CHEMBL113537
    DB07553
    ZINC000001553046    		 4 C15 H18 F3 N O2 InChI=1S/C15H18F3NO2/c16-
    15(17,18)13(20)10-6-1-2-7
    -11-14(21)19-12-8-4-3-5-9
    -12/h3-5,8-9H,1-2,6-7,10-
    11H2,(H,19,21);
    KRCXZGYVOZSCSF-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)CCCCCCC(=O)C(F)(F)F; O=C
    (Nc1ccccc1)CCCCCCC(=O)C(F)(F)F; FC(F)(F)
    C(=O)CCCCCCC(=O)Nc1ccccc1    		 9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE
    16080 CF4
    ZINC000058638346    		 0 C17 H19 N5 O4 InChI=1S/C17H19N5O4/c1-9-
    7-11-12(8-10(9)2)22(6-4-3
    -5-18-17(25)26)14-13(19-1
    1)15(23)21-16(24)20-14/h7
    -8,18H,3-6H2,1-2H3,(H,25,
    26)(H,21,23,24);
    PXQGNCDJBRBLMJ-UHFFFAOYSA-N    		 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CCCC
    NC(=O)O; O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2
    )CCCCNC(=O)O)C)C; Cc1cc2N=C3C(=O)NC(=O)N
    =C3N(CCCCNC(O)=O)c2cc1C    		 [4-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)butyl]carbamic acid
    16081 CF5
    CHEMBL1231747
    ZINC000033821249    		 1 C11 H17 N4 O8 P InChI=1S/C11H17N4O8P/c16-
    5-1-12-3-13-10-7(5)14-4-1
    5(10)11-9(18)8(17)6(23-11
    )2-22-24(19,20)21/h3-6,8-
    9,11,16-18H,1-2H2,(H,12,1
    3)(H2,19,20,21)/t5-,6-,8-
    ,9-,11-/m1/s1;
    LWLMFZVGOXTQAI-LODYRLCVSA-N    		 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CN
    CC2O; O=P(O)(O)OCC3OC(n2cnc1c2N=CNCC1O)C
    (O)C3O; c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@
    H](O3)COP(=O)(O)O)O)O)N=CNC[C@H]2O; O[CH
    ]1CNC=Nc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=
    O)[CH](O)[CH]3O; O[C@@H]1CNC=Nc2n(cnc12)
    [C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@
    H]3O    		 COFORMYCIN 5'-PHOSPHATE
    16082 CF6
    CHEMBL5291038    		 1 C48 H54 Cl2 N10 O2 S2 InChI=1S/C48H54Cl2N10O2S2
    /c1-27-29(3)63-47-41(27)4
    3(33-15-19-35(49)20-16-33
    )53-37(45-57-55-31(5)59(4
    5)47)25-39(61)51-23-13-11
    -9-7-8-10-12-14-24-52-40(
    62)26-38-46-58-56-32(6)60
    (46)48-42(28(2)30(4)64-48
    )44(54-38)34-17-21-36(50)
    22-18-34/h15-22,37-38H,7-
    14,23-26H2,1-6H3,(H,51,61
    )(H,52,62)/t37-,38-/m0/s1;
    VFGPQYYCEGAFLY-UWXQCODUSA-N    		 Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCCCCCCCCCCN
    C(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)
    sc6n7c(C)nnc47)N=C(c8ccc(Cl)cc8)c2c1C; C
    c1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCCCCC
    CCCCCNC(=O)CC4c5nnc(n5-c6c(c(c(s6)C)C)C(
    =N4)c7ccc(cc7)Cl)C)c8ccc(cc8)Cl)C; Cc1sc
    2n3c(C)nnc3[CH](CC(=O)NCCCCCCCCCCNC(=O)C
    [CH]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)sc6n7c(C
    )nnc47)N=C(c8ccc(Cl)cc8)c2c1C; Cc1c(sc-2
    c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCCCCCCCCC
    CNC(=O)C[C@H]4c5nnc(n5-c6c(c(c(s6)C)C)C(
    =N4)c7ccc(cc7)Cl)C)c8ccc(cc8)Cl)C; Clc1c
    cc(cc1)C=2c8c(n7c(C(N=2)CC(=O)NCCCCCCCCC
    CNC(=O)CC3N=C(c5c(n4c3nnc4C)sc(c5C)C)c6c
    cc(cc6)Cl)nnc7C)sc(c8C)C    		 N,N'-(decane-1,10-diyl)bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide}
    16083 CF7 2 C28 H29 Cl N6 O5 InChI=1S/C28H29ClN6O5/c1-
    16(2)35-23-8-7-19(11-21(2
    3)26(37)34(28(35)39)14-17
    -3-4-17)32-27(38)33-9-10-
    40-24(15-33)25(36)31-20-6
    -5-18(13-30)22(29)12-20/h
    5-8,11-12,16-17,24H,3-4,9
    -10,14-15H2,1-2H3,(H,31,3
    6)(H,32,38)/t24-/m1/s1;
    QUTSLTZISBFEOJ-XMMPIXPASA-N    		 CC(C)N1c2ccc(cc2C(=O)N(C1=O)CC3CC3)NC(=O
    )N4CCO[C@H](C4)C(=O)Nc5ccc(c(c5)Cl)C#N;
    CC(C)N1C(=O)N(CC2CC2)C(=O)c3cc(NC(=O)N4C
    CO[C@H](C4)C(=O)Nc5ccc(C#N)c(Cl)c5)ccc13
    ; c15c(cc(cc1)NC(=O)N2CCOC(C2)C(Nc3ccc(C
    #N)c(c3)Cl)=O)C(=O)N(CC4CC4)C(N5C(C)C)=O
    ; CC(C)N1C(=O)N(CC2CC2)C(=O)c3cc(NC(=O)N
    4CCO[CH](C4)C(=O)Nc5ccc(C#N)c(Cl)c5)ccc1
    3; CC(C)N1c2ccc(cc2C(=O)N(C1=O)CC3CC3)NC
    (=O)N4CCOC(C4)C(=O)Nc5ccc(c(c5)Cl)C#N    		 (2R)-N~2~-(3-chloro-4-cyanophenyl)-N~4~-[3-(cyclopropylmethyl)-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-6-yl]morpholine-2,4-dicarboxamide
    16084 CF8
    CHEMBL4128221    		 1 C20 H16 O2 S InChI=1S/C20H16O2S/c21-20
    (22)19(23)13-18-8-4-3-7-1
    7(18)12-14-9-10-15-5-1-2-
    6-16(15)11-14/h1-11,13,23
    H,12H2,(H,21,22)/b19-13-;
    LALSQKFPBIDRFB-UYRXBGFRSA-N    		 c1ccc2cc(ccc2c1)Cc3ccccc3C=C(C(=O)O)S; O
    C(=O)C(S)=Cc1ccccc1Cc2ccc3ccccc3c2; c1cc
    c2cc(ccc2c1)Cc3ccccc3/C=C(/C(=O)O)\S; OC
    (=O)/C(S)=C/c1ccccc1Cc2ccc3ccccc3c2    		 (~{Z})-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanyl-prop-2-enoic acid
    16085 CF9
    CHEMBL3088232
    ZINC000095920798    		 1 C18 H9 N O6 InChI=1S/C18H9NO6/c20-17(
    10-4-6-11(7-5-10)19(22)23
    )24-14-8-9-15-16-12(14)2-
    1-3-13(16)18(21)25-15/h1-
    9H;
    JZRRRFGHBXIXDI-UHFFFAOYSA-N    		 c1cc2c(ccc3c2c(c1)C(=O)O3)OC(=O)c4ccc(cc
    4)[N+](=O)[O-]; [O-][N+](=O)c1ccc(cc1)C(
    =O)Oc2ccc4OC(=O)c3cccc2c34; [O-][N+](=O)
    c1ccc(cc1)C(=O)Oc2ccc3OC(=O)c4cccc2c34    		 2-oxo-2H-naphtho[1,8-bc]furan-6-yl 4-nitrobenzoate
    16086 CFA
    CHEMBL367623
    ZINC000000057143    		 8 C8 H6 Cl2 O3 InChI=1S/C8H6Cl2O3/c9-5-1
    -2-7(6(10)3-5)13-4-8(11)1
    2/h1-3H,4H2,(H,11,12);
    OVSKIKFHRZPJSS-UHFFFAOYSA-N    		 OC(=O)COc1ccc(Cl)cc1Cl; c1cc(c(cc1Cl)Cl)
    OCC(=O)O; Clc1cc(Cl)ccc1OCC(=O)O    		 (2,4-DICHLOROPHENOXY)ACETIC ACID;
    2,4-DICHLOROPHENOXYACETIC ACID
    16087 CFB
    CHEMBL1750
    DB00631
    ZINC000003798247    		 10 C10 H11 Cl F N5 O3 InChI=1S/C10H11ClFN5O3/c1
    1-10-15-7(13)5-8(16-10)17
    (2-14-5)9-4(12)6(19)3(1-1
    8)20-9/h2-4,6,9,18-19H,1H
    2,(H2,13,15,16)/t3-,4+,6-
    ,9-/m1/s1;
    WDDPHFBMKLOVOX-AYQXTPAHSA-N    		 Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@
    @H](O)[C@@H]3F; c1nc2c(nc(nc2n1C3C(C(C(O
    3)CO)O)F)Cl)N; Nc1nc(Cl)nc2n(cnc12)[CH]3
    O[CH](CO)[CH](O)[CH]3F; Clc1nc(c2ncn(c2n
    1)C3OC(C(O)C3F)CO)N; c1nc2c(nc(nc2n1[C@H
    ]3[C@H]([C@@H]([C@H](O3)CO)O)F)Cl)N    		 2-CHLORO-9-(2-DEOXY-2-FLUORO-B -D-ARABINOFURANOSYL)-9H-PURIN-6-AMINE;
    CLOFARABINE
    16088 CFC 2 C14 H15 Fe N O3 InChI=1S/C8H10NO.C6H5O2.F
    e/c1-9(2)8(10)7-5-3-4-6-7
    ;7-6(8)5-3-1-2-4-5;/h3-6H
    ,1-2H3;1-4H,(H,7,8);;
    QUKRDAUIFVLNSE-UHFFFAOYSA-N    		 CN(C)C(=O)C12C3[Fe]1456789(C3C4C52)C1C6C
    7C8(C91)C(=O)O; CN(C)C(=O)C12[C@@H]3[Fe]
    1456789([C@@H]3[C@H]4[C@H]52)[C@H]1[C@@H
    ]6[C@@H]7C8([C@@H]91)C(=O)O; [Fe]|1|2|3|
    4|5|6|7|8(|[CH]9[CH]|1[CH]|2[C]|3([CH]|4
    9)C(O)=O)|[CH]%10[CH]|5[CH]|6[C]|7([CH]|
    8%10)C(=O)N(C)C    		 1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE
    16089 CFD
    ZINC000058632636    		 0 C8 H15 N O2 InChI=1S/C8H15NO2/c1-5(7(
    3)9)4-6(2)8(10)11/h4,6-7H
    ,9H2,1-3H3,(H,10,11)/b5-4
    +/t6-,7-/m1/s1;
    LUYKEALMMZKHMP-XIMOZBJHSA-N    		 C[C@@H](N)/C(C)=C/[C@@H](C)C(O)=O; C[C@H
    ](/C=C(\C)/[C@@H](C)N)C(=O)O; C[CH](N)C(
    C)=C[CH](C)C(O)=O; O=CC(\C=C(/C)C(N)C)C;
    CC(C=C(C)C(C)N)C(=O)O    		 (2R,3E,5R)-5-amino-2,4-dimethylhex-3-enal
    16090 CFE
    CHEMBL284483
    ZINC000004095697    		 2 C11 H16 N4 O5 InChI=1S/C11H16N4O5/c16-2
    -6-8(18)9(19)11(20-6)15-4
    -14-7-5(17)1-12-3-13-10(7
    )15/h3-6,8-9,11,16-19H,1-
    2H2,(H,12,13)/t5-,6-,8-,9
    -,11-/m1/s1;
    YOOVTUPUBVHMPG-LODYRLCVSA-N    		 c1nc2c(n1C3C(C(C(O3)CO)O)O)N=CNCC2O; c1n
    c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)
    O)N=CNC[C@H]2O; OC[C@H]1O[C@H]([C@H](O)[
    C@@H]1O)n2cnc3[C@H](O)CNC=Nc23; OC[CH]1O
    [CH]([CH](O)[CH]1O)n2cnc3[CH](O)CNC=Nc23    		 (8R)-3-beta-D-ribofuranosyl-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol;
    Coformycin
    16091 CFF
    CHEMBL113
    DB00201
    ZINC000000001084    		 182 C8 H10 N4 O2 InChI=1S/C8H10N4O2/c1-10-
    4-9-6-5(10)7(13)12(3)8(14
    )11(6)2/h4H,1-3H3;
    RYYVLZVUVIJVGH-UHFFFAOYSA-N    		 Cn1cnc2N(C)C(=O)N(C)C(=O)c12; O=C2N(c1nc
    n(c1C(=O)N2C)C)C; Cn1cnc2c1C(=O)N(C(=O)N
    2C)C    		 CAFFEINE;
    3,7-DIHYDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE
    16092 CFG 2 C23 H27 N3 O5 Si InChI=1S/C23H27N3O5Si/c1-
    26(23(29)19-14-20(27)25-3
    1-19)21(15-6-10-17(30-2)1
    1-7-15)22(28)24-16-8-12-1
    8(13-9-16)32(3,4)5/h6-14,
    21H,1-5H3,(H,24,28)(H,25,
    27)/t21-/m1/s1;
    RQLIWGALGGOPGM-OAQYLSRUSA-N    		 CN(C(c1ccc(cc1)OC)C(=O)Nc2ccc(cc2)[Si](C
    )(C)C)C(=O)C3=CC(=O)NO3; CN([C@H](c1ccc(
    cc1)OC)C(=O)Nc2ccc(cc2)[Si](C)(C)C)C(=O)
    C3=CC(=O)NO3; COc1ccc(cc1)[CH](N(C)C(=O)
    C2=CC(=O)NO2)C(=O)Nc3ccc(cc3)[Si](C)(C)C
    ; COc1ccc(cc1)[C@@H](N(C)C(=O)C2=CC(=O)N
    O2)C(=O)Nc3ccc(cc3)[Si](C)(C)C; c3cc(C(C
    (=O)Nc1ccc(cc1)[Si](C)(C)C)N(C)C(C2=CC(=
    O)NO2)=O)ccc3OC    		 N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-{[4-(trimethylsilyl)phenyl]amino}ethyl]-N-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide
    16093 CFH
    CHEMBL1231750
    ZINC000003860857    		 15 C3 H2 F6 O InChI=1S/C3H2F6O/c4-2(5,6
    )1(10)3(7,8)9/h1,10H;
    BYEAHWXPCBROCE-UHFFFAOYSA-N    		 OC(C(F)(F)F)C(F)(F)F; C(C(F)(F)F)(C(F)(F
    )F)O; FC(F)(F)C(O)C(F)(F)F    		 1,1,1,3,3,3-hexafluoropropan-2-ol
    16094 CFI
    CHEMBL388471
    ZINC000012358639    		 4 C6 H6 N2 O2 InChI=1S/C6H6N2O2/c9-7-8(
    10)6-4-2-1-3-5-6/h1-5,10H;
    DAHPIMYBWVSMKQ-UHFFFAOYSA-N    		 O=NN(O)c1ccccc1; c1ccc(cc1)N(N=O)O; ON(N
    =O)c1ccccc1    		 1-hydroxy-2-oxo-1-phenylhydrazine
    16095 CFJ 2 C25 H26 Cl N5 O4 InChI=1S/C25H26ClN5O4/c1-
    4-30-21-9-8-17(12-19(21)2
    4(34)31(5-2)25(30)35)28-2
    2(32)10-15(3)11-23(33)29-
    18-7-6-16(14-27)20(26)13-
    18/h6-9,12-13,15H,4-5,10-
    11H2,1-3H3,(H,28,32)(H,29
    ,33)/t15-/m0/s1;
    BOZDOTVXHRNQKE-HNNXBMFYSA-N    		 N1(C(N(C(c3c1ccc(NC(=O)CC(C)CC(=O)Nc2cc(
    c(cc2)C#N)Cl)c3)=O)CC)=O)CC; CCN1c2ccc(c
    c2C(=O)N(C1=O)CC)NC(=O)CC(C)CC(=O)Nc3ccc
    (c(c3)Cl)C#N; CCN1C(=O)N(CC)c2ccc(NC(=O)
    C[CH](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)cc2C1=O
    ; CCN1C(=O)N(CC)c2ccc(NC(=O)C[C@H](C)CC(
    =O)Nc3ccc(C#N)c(Cl)c3)cc2C1=O; CCN1c2ccc
    (cc2C(=O)N(C1=O)CC)NC(=O)C[C@H](C)CC(=O)
    Nc3ccc(c(c3)Cl)C#N    		 (3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide
    16096 CFK
    CHEMBL1831214    		 1 C12 H11 N3 O2 S InChI=1S/C12H11N3O2S/c13-
    11(16)10-8(15-12(14)17)6-
    9(18-10)7-4-2-1-3-5-7/h1-
    6H,(H2,13,16)(H3,14,15,17
    );
    HKWYRLYHYBFHLL-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc(c(s2)C(=O)N)NC(=O)N; NC(=
    O)Nc1cc(sc1C(N)=O)c2ccccc2; O=C(c1sc(cc1
    NC(=O)N)c2ccccc2)N    		 3-(carbamoylamino)-5-phenylthiophene-2-carboxamide
    16097 CFL
    ZINC000013516862    		 0 C9 H13 F N3 O7 P InChI=1S/C9H13FN3O7P/c10-
    6-7(14)4(3-19-21(16,17)18
    )20-8(6)13-2-1-5(11)12-9(
    13)15/h1-2,4,6-8,14H,3H2,
    (H2,11,12,15)(H2,16,17,18
    )/t4-,6+,7-,8-/m1/s1;
    KTAATIGPZHTGOP-PXBUCIJWSA-N    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=
    O)[CH](O)[CH]2F; C1=CN(C(=O)N=C1N)C2C(C(
    C(O2)COP(=O)(O)O)O)F; C1=CN(C(=O)N=C1N)[
    C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O
    )F; O=C1N=C(N)C=CN1C2OC(C(O)C2F)COP(=O)(
    O)O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P
    ](O)(O)=O)[C@@H](O)[C@@H]2F    		 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)pyrimidin-2(1H)-one;
    2'-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    16098 CFM 30 Fe7 Mo S9 InChI=1S/7Fe.Mo.9S;
    UZRXIPMKRKMLQF-UHFFFAOYSA-N    		 S1[Fe]2[S]3[Fe]4S[Fe]5[S]6[Fe]1[S]7[Mo]6
    [S]5[Fe]7S[Fe]8[S]2[Fe]3[S]48; S1[Fe]S[F
    e]S[Mo]2S[Fe]S[Fe]S[Fe](S[Fe]1)S[Fe]S2    		 FE-MO-S CLUSTER
    16099 CFN 12 Fe7 Mo N S9 InChI=1S/7Fe.Mo.N.9S;
    OSSJGSCTDHHOOW-UHFFFAOYSA-N    		 [N-5]|1|2|3|4|5|[Fe]6|7S[Fe]|8|1S9|[Fe]%
    10|2S[Fe]%11|3|S6[Mo]%12|S%11[Fe]|4(S[Fe
    ]%13|5|S%10[Fe]9S|8%13)S|7%12; N12345[Fe
    ]67S[Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7
    [Fe]4([S]23)S[Fe]52[S]8[Mo]9[S]12    		 FE(7)-MO-S(9)-N CLUSTER
    16100 CFO 7 Cl Fe2 O InChI=1S/ClH.2Fe.O/h1H;;;
    /q;;+1;/p-1;
    KBTPJIQAZMMQJH-UHFFFAOYSA-M    		 Cl[Fe]O[Fe]; O([Fe])[Fe]Cl CHLORO DIIRON-OXO MOIETY
    16101 CFP
    DB03520
    ZINC000006585256    		 1 C5 H2 Cl F N4 InChI=1S/C5H2ClFN4/c6-3-2
    -4(9-1-8-2)11-5(7)10-3/h1
    H,(H,8,9,10,11);
    UNRIYCIDCQDGQE-UHFFFAOYSA-N    		 c1[nH]c2c(n1)c(nc(n2)F)Cl; Fc1nc(Cl)c2nc
    [nH]c2n1; Fc2nc1c(ncn1)c(Cl)n2    		 6-CHLORO-2-FLUOROPURINE
    16102 CFQ
    DB07555    		 12 C13 H19 As F3 N O3 InChI=1S/C13H19AsF3NO3/c1
    -14(2,3)8-9-21-12(13(15,1
    6)17)10-6-4-5-7-11(10)18(
    19)20/h4-7,12H,8-9H2,1-3H
    3,(H,19,20)/q+2/t12-/m0/s
    1;
    LUSVMAVUPPIHKA-LBPRGKRZSA-N    		 C[As+](C)(C)CCO[C@@H](c1ccccc1[N+](=O)O)
    C(F)(F)F; C[As+](C)(C)CCOC(c1ccccc1[N+](
    =O)O)C(F)(F)F; C[As+](C)(C)CCO[C@@H](c1c
    cccc1[N+](O)=O)C(F)(F)F; FC(F)(F)C(OCC[A
    s+](C)(C)C)c1ccccc1[N+](=O)O; C[As+](C)(
    C)CCO[CH](c1ccccc1[N+](O)=O)C(F)(F)F    		 1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine
    16103 CFS 0 C11 H19 F2 N O3 InChI=1S/C11H19F2NO3/c12-
    11(13,10(16)17)9(15)8(14)
    6-7-4-2-1-3-5-7/h7-9,15H,
    1-6,14H2,(H,16,17)/t8-,9+
    /m0/s1;
    VHRXHECRJSYLDR-DTWKUNHWSA-N    		 N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(O)=O
    ; O=C(O)C(F)(F)C(O)C(N)CC1CCCCC1; N[CH](
    CC1CCCCC1)[CH](O)C(F)(F)C(O)=O; C1CCC(CC
    1)C[C@@H]([C@H](C(C(=O)O)(F)F)O)N; C1CCC
    (CC1)CC(C(C(C(=O)O)(F)F)O)N    		 4-AMINO-5-CYCLOHEXYL-2,2-DIFLUORO-3-HYDROXY-PENTANOIC ACID
    16104 CFT
    ZINC000058632420    		 0 C H F3 InChI=1S/CHF3/c2-1(3)4/h1
    H;
    XPDWGBQVDMORPB-UHFFFAOYSA-N    		 FC(F)F; C(F)(F)F TRIFLUOROMETHANE
    16105 CFU
    ZINC000103536266    		 2 C10 H14 N2 O4 S InChI=1S/C10H14N2O4S/c1-5
    -4-17-9(12-8(5)10(15)16)7
    (3-13)11-6(2)14/h3,7,9,12
    H,4H2,1-2H3,(H,11,14)(H,1
    5,16)/t7-,9-/m1/s1;
    POOBXVPMJBGTRO-VXNVDRBHSA-N    		 CC(=O)N[CH](C=O)[CH]1NC(=C(C)CS1)C(O)=O;
    CC1=C(NC(SC1)C(C=O)NC(=O)C)C(=O)O; O=CC
    (NC(=O)C)C1SCC(=C(C(=O)O)N1)C; CC1=C(N[C
    @H](SC1)[C@@H](C=O)NC(=O)C)C(=O)O; CC(=O
    )N[C@H](C=O)[C@@H]1NC(=C(C)CS1)C(O)=O    		 (2R)-2-[(1R)-1-(acetylamino)-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
    16106 CFV
    ZINC000028762983    		 1 C8 H14 N3 O6 P InChI=1S/C8H14N3O6P/c9-7-
    1-2-11(8(13)10-7)3-6(4-12
    )17-5-18(14,15)16/h1-2,6,
    12H,3-5H2,(H2,9,10,13)(H2
    ,14,15,16)/t6-/m1/s1;
    VWFCHDSQECPREK-ZCFIWIBFSA-N    		 C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)O; C1=C
    N(C(=O)N=C1N)C[C@H](CO)OCP(=O)(O)O; NC1=
    NC(=O)N(C[CH](CO)OC[P](O)(O)=O)C=C1; NC1
    =NC(=O)N(C[C@H](CO)OC[P](O)(O)=O)C=C1; O
    =C1N=C(C=CN1CC(OCP(=O)(O)O)CO)N    		 [(2R)-1-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-propan-2-yl]oxymethylphosphonic acid
    16107 CFX
    CHEMBL996
    DB01331
    ZINC000003830449    		 1 C16 H17 N3 O7 S2 InChI=1S/C16H17N3O7S2/c1-
    25-16(18-10(20)5-9-3-2-4-
    27-9)13(23)19-11(12(21)22
    )8(6-26-15(17)24)7-28-14(
    16)19/h2-4,14H,5-7H2,1H3,
    (H2,17,24)(H,18,20)(H,21,
    22)/t14-,16+/m1/s1;
    WZOZEZRFJCJXNZ-ZBFHGGJFSA-N    		 CO[C]1(NC(=O)Cc2sccc2)[CH]3SCC(=C(N3C1=O
    )C(O)=O)COC(N)=O; COC1(C2N(C1=O)C(=C(CS2
    )COC(=O)N)C(=O)O)NC(=O)Cc3cccs3; CO[C@]1
    (NC(=O)Cc2sccc2)[C@H]3SCC(=C(N3C1=O)C(O)
    =O)COC(N)=O; CO[C@@]1([C@@H]2N(C1=O)C(=C
    (CS2)COC(=O)N)C(=O)O)NC(=O)Cc3cccs3; O=C
    2N1C(=C(CSC1C2(OC)NC(=O)Cc3sccc3)COC(=O)
    N)C(=O)O    		 CEFOXITIN
    16108 CFY
    ZINC000098208740    		 0 C23 H22 N4 O5 S InChI=1S/C23H22N4O5S/c24-
    19(11-14-4-2-1-3-5-14)23(
    32)26-18(13-33-23)21-25-1
    7(22(31)27(21)12-20(29)30
    )10-15-6-8-16(28)9-7-15/h
    1-10,19,28,32H,11-13,24H2
    ,(H,29,30)/b17-10-/t19-,2
    3+/m0/s1;
    XPQLTRRXETWBBT-IGJXYHSOSA-N    		 N[CH](Cc1ccccc1)[C]2(O)SCC(=N2)C3=NC(=Cc
    4ccc(O)cc4)C(=O)N3CC(O)=O; c1ccc(cc1)CC(
    C2(N=C(CS2)C3=NC(=Cc4ccc(cc4)O)C(=O)N3CC
    (=O)O)O)N; O=C(O)CN1C(=O)C(\N=C1C2=NC(O)
    (SC2)C(N)Cc3ccccc3)=C\c4ccc(O)cc4; c1ccc
    (cc1)C[C@@H]([C@@]2(N=C(CS2)C3=N/C(=C\c4
    ccc(cc4)O)/C(=O)N3CC(=O)O)O)N; N[C@@H](C
    c1ccccc1)[C@@]2(O)SCC(=N2)C3=NC(=C\c4ccc
    (O)cc4)/C(=O)N3CC(O)=O    		 [(4Z)-2-{(2R)-2-[(1S)-1-amino-2-phenylethyl]-2-hydroxy-2,5-dihydro-1,3-thiazol-4-yl}-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid;
    CHROMOPHORE (PHE-CYS-TYR-GLY)
    16109 CFZ
    CHEMBL1231760
    ZINC000058633383    		 0 C9 H13 F N3 O7 P InChI=1S/C9H13FN3O7P/c10-
    6-7(14)4(3-19-21(16,17)18
    )20-8(6)13-2-1-5(11)12-9(
    13)15/h1-2,4,6-8,14H,3H2,
    (H2,11,12,15)(H2,16,17,18
    )/t4-,6-,7-,8-/m1/s1;
    KTAATIGPZHTGOP-XVFCMESISA-N    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=
    O)[CH](O)[CH]2F; O=P(O)(O)OCC2OC(N1C(=O)
    N=C(N)C=C1)C(F)C2O; C1=CN(C(=O)N=C1N)C2C
    (C(C(O2)COP(=O)(O)O)O)F; NC1=NC(=O)N(C=C
    1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[
    C@H]2F; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C
    @@H]([C@H](O2)COP(=O)(O)O)O)F    		 2'-deoxy-2'-fluorocytidine 5'-(dihydrogen phosphate)
    16110 CG
    CHEMBL65789
    ZINC000100023874    		 4 C11 H14 N6 InChI=1S/C11H14N6/c12-10(
    13)8-3-1-2-7-6(8)4-5-9(7)
    16-17-11(14)15/h1-3H,4-5H
    2,(H3,12,13)(H4,14,15,17)
    /b16-9+;
    CYPGNVSXMAUSJY-CXUHLZMHSA-N    		 [N@H]=C(c1cccc\2c1CCC/2=N/NC(=[N@H])N)N;
    NC(=N)NN=C1CCc2c(cccc12)C(N)=N; c1cc2c(
    c(c1)C(=N)N)CCC2=NNC(=N)N; NC(=N)N/N=C/1
    CCc2c(cccc/12)C(N)=N    		 4-AMIDINOINDAN-1-ONE-2'-AMIDINOHYDRAZONE
    16111 CG0 1 C14 H24 N6 InChI=1S/C14H24N6/c1-3-11
    -12(16-10-4-5-10)17-14(15
    )18-13(11)20-8-6-19(2)7-9
    -20/h10H,3-9H2,1-2H3,(H3,
    15,16,17,18);
    UGBSJHLIBQEGBQ-UHFFFAOYSA-N    		 CCc1c(nc(nc1N2CCN(CC2)C)N)NC3CC3; CCc1c(
    NC2CC2)nc(N)nc1N3CCN(C)CC3    		 N4-cyclopropyl-5-ethyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
    16112 CG1
    ZINC000058633385    		 0 C11 H16 N5 O8 P InChI=1S/C11H16N5O8P/c1-2
    2-25(20,21)23-2-4-6(17)7(
    18)10(24-4)16-3-13-5-8(16
    )14-11(12)15-9(5)19/h3-4,
    6-7,10,17-18H,2H2,1H3,(H,
    20,21)(H3,12,14,15,19)/t4
    -,6-,7-,10-/m1/s1;
    CTLHMSXPFVHJEK-KQYNXXCUSA-N    		 COP(=O)(O)OCC1C(C(C(O1)n2cnc3c2N=C(NC3=O
    )N)O)O; CO[P@@](=O)(O)OC[C@@H]1[C@H]([C@
    H]([C@@H](O1)n2cnc3c2N=C(NC3=O)N)O)O; CO
    [P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2c
    nc3C(=O)NC(=Nc23)N; CO[P@](O)(=O)OC[C@H]
    1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=
    Nc23)N; O=P(O)(OC)OCC3OC(n2cnc1c2N=C(N)N
    C1=O)C(O)C3O    		 5'-O-[(R)-hydroxy(methoxy)phosphoryl]guanosine
    16113 CG2
    DB03638    		 1 C19 H25 N8 O12 P InChI=1S/C19H25N8O12P/c20
    -8-1-2-26(19(33)23-8)17-1
    3(11(30)6(3-28)37-17)39-4
    0(34,35)36-4-7-10(29)12(3
    1)16(38-7)27-5-22-9-14(27
    )24-18(21)25-15(9)32/h1-2
    ,5-7,10-13,16-17,28-31H,3
    -4H2,(H,34,35)(H2,20,23,3
    3)(H3,21,24,25,32)/t6-,7-
    ,10-,11-,12-,13-,16-,17-/
    m1/s1;
    QZDUXDLOEVJGDG-VMIOUTBZSA-N    		 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4
    N5C=CC(=NC5=O)N)CO)O)O)O)N=C(NC2=O)N; c1
    nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P
    @@](=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5
    C=CC(=NC5=O)N)CO)O)O)O)N=C(NC2=O)N; NC1=
    Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)
    (=O)O[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4N5C
    =CC(=NC5=O)N)[C@@H](O)[C@H]3O; O=C1N=C(N
    )C=CN1C5OC(CO)C(O)C5OP(=O)(O)OCC4OC(n3cn
    c2c3N=C(N)NC2=O)C(O)C4O; NC1=Nc2n(cnc2C(
    =O)N1)[CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](
    O)[CH](CO)O[CH]4N5C=CC(=NC5=O)N)[CH](O)[
    CH]3O    		 CYTIDYL-2'-5'-PHOSPHO-GUANOSINE
    16114 CG3 1 C6 H6 N O3 InChI=1S/C6H5NO3/c8-6-4-2
    -1-3-5(6)7(9)10/h1-4H,(H-
    ,8,9,10)/p+1;
    CQQWRROYUSGJIU-UHFFFAOYSA-O    		 Oc1ccccc1[N+](O)=O; O=[N+](O)c1ccccc1O;
    c1ccc(c(c1)[N+](=O)O)O    		 HYDROXY(2-HYDROXYPHENYL)OXOAMMONIUM
    16115 CG4
    CHEMBL3264995
    ZINC000098208741    		 1 C28 H23 N5 O5 InChI=1S/C28H23N5O5/c1-37
    -23-11-10-21(15-24(23)38-
    2)30-25-26-29-12-13-33(26
    )16-22(32-25)18-4-3-5-19(
    14-18)27(34)31-20-8-6-17(
    7-9-20)28(35)36/h3-16H,1-
    2H3,(H,30,32)(H,31,34)(H,
    35,36);
    VCLOZUGEZMWXFF-UHFFFAOYSA-N    		 COc1ccc(Nc2nc(cn3ccnc23)c4cccc(c4)C(=O)N
    c5ccc(cc5)C(O)=O)cc1OC; COc1ccc(cc1OC)Nc
    2c3nccn3cc(n2)c4cccc(c4)C(=O)Nc5ccc(cc5)
    C(=O)O; O=C(O)c1ccc(cc1)NC(=O)c5cccc(c2n
    c(c3nccn3c2)Nc4ccc(OC)c(OC)c4)c5    		 4-[(3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzoyl)amino]benzoic acid
    16116 CG5 3 C35 H34 F N5 O5 InChI=1S/C35H34FN5O5/c1-1
    9(2)34-31(32(39-46-34)21-
    4-8-23(36)9-5-21)22-12-13
    -37-30(14-22)38-35(44)26-
    15-25(20-6-10-24(45-3)11-
    7-20)27-16-40-18-29(42)33
    (43)28(40)17-41(26)27/h4-
    15,19,28-29,33,42-43H,16-
    18H2,1-3H3,(H,37,38,44)/t
    28-,29+,33-/m1/s1;
    VRODZCFGQSWGFE-ZLWRCJDJSA-N    		 COc1ccc(cc1)c2cc(n3C[CH]4[CH](O)[CH](O)C
    N4Cc23)C(=O)Nc5cc(ccn5)c6c(onc6c7ccc(F)c
    c7)C(C)C; CC(C)c1c(c(no1)c2ccc(cc2)F)c3c
    cnc(c3)NC(=O)c4cc(c5n4C[C@@H]6[C@H]([C@H
    ](CN6C5)O)O)c7ccc(cc7)OC; COc1ccc(cc1)c2
    cc(n3C[C@@H]4[C@@H](O)[C@@H](O)CN4Cc23)C
    (=O)Nc5cc(ccn5)c6c(onc6c7ccc(F)cc7)C(C)C
    ; CC(C)c1c(c(no1)c2ccc(cc2)F)c3ccnc(c3)N
    C(=O)c4cc(c5n4CC6C(C(CN6C5)O)O)c7ccc(cc7
    )OC    		 (9~{R},10~{R},11~{S})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-carboxamide
    16117 CG6
    ZINC000005395370    		 0 C4 H9 N O2 S InChI=1S/C4H9NO2S/c1-2(8)
    3(5)4(6)7/h2-3,8H,5H2,1H3
    ,(H,6,7)/t2-,3+/m1/s1;
    TYEIDAYBPNPVII-GBXIJSLDSA-N    		 C[C@H]([C@@H](C(=O)O)N)S; C[C@@H](S)[C@H
    ](N)C(O)=O; CC(C(C(=O)O)N)S; C[CH](S)[CH
    ](N)C(O)=O    		 beta-Methyl-Cysteine
    16118 CG7
    CHEMBL3890052    		 6 C26 H18 Cl N3 O4 InChI=1S/C26H18ClN3O4/c1-
    14-6-11-17(12-19(14)25(32
    )33)34-26-28-21-13-20(27)
    23(29-24(21)30-26)16-9-7-
    15(8-10-16)18-4-2-3-5-22(
    18)31/h2-13,31H,1H3,(H,32
    ,33)(H,28,29,30);
    MEZQZPGDJJEQPZ-UHFFFAOYSA-N    		 OC(c1cc(ccc1C)Oc2nc3c(n2)cc(Cl)c(n3)c4cc
    c(cc4)c5c(cccc5)O)=O; Cc1ccc(cc1C(=O)O)O
    c2[nH]c3cc(c(nc3n2)c4ccc(cc4)c5ccccc5O)C
    l; Cc1ccc(Oc2[nH]c3cc(Cl)c(nc3n2)c4ccc(c
    c4)c5ccccc5O)cc1C(O)=O    		 5-{[6-chloro-5-(2'-hydroxy[1,1'-biphenyl]-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy}-2-methylbenzoic acid
    16119 CG8
    CHEMBL4075364    		 3 C10 H14 N4 O4 InChI=1S/C10H14N4O4/c1-13
    -2-5-7(4-13)14(3-6(11)9(1
    6)17)10(18)12-8(5)15/h6H,
    2-4,11H2,1H3,(H,16,17)(H,
    12,15,18)/t6-/m0/s1;
    BJXZWHLUHLDGNK-LURJTMIESA-N    		 CN1CC2=C(C1)C(=O)NC(=O)N2C[C@H](N)C(O)=O
    ; CN1CC2=C(C1)N(C(=O)NC2=O)C[C@@H](C(=O)
    O)N; CN1CC2=C(C1)N(C(=O)NC2=O)CC(C(=O)O)
    N; CN1CC2=C(C1)C(=O)NC(=O)N2C[CH](N)C(O)
    =O    		 (2~{S})-2-azanyl-3-[6-methyl-2,4-bis(oxidanylidene)-5,7-dihydropyrrolo[3,4-d]pyrimidin-1-yl]propanoic acid
    16120 CG9
    CHEMBL3265032
    DB12121
    ZINC000098208742    		 2 C23 H21 N7 O InChI=1S/C23H21N7O/c1-2-1
    7-14-25-28-20(17)13-16(1)
    21-15-30-8-7-24-23(30)22(
    27-21)26-18-3-5-19(6-4-18
    )29-9-11-31-12-10-29/h1-8
    ,13-15H,9-12H2,(H,25,28)(
    H,26,27);
    XSMSNFMDVXXHGJ-UHFFFAOYSA-N    		 c1cc(ccc1Nc2c3nccn3cc(n2)c4ccc5cn[nH]c5c
    4)N6CCOCC6; n2cc1ccc(cc1n2)c4nc(c3nccn3c
    4)Nc6ccc(N5CCOCC5)cc6; C1CN(CCO1)c2ccc(N
    c3nc(cn4ccnc34)c5ccc6cn[nH]c6c5)cc2    		 6-(1H-indazol-6-yl)-N-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine
    16121 CGA 0 C7 H11 N O6 InChI=1S/C7H11NO6/c8-4(7(
    12)13)1-2-6(11)14-3-5(9)1
    0/h4H,1-3,8H2,(H,9,10)(H,
    12,13);
    ICGBNHCVKQCJHW-UHFFFAOYSA-N    		 O=C(O)COC(=O)CCC(C(=O)O)N; C(CC(=O)OCC(=
    O)O)C(C(=O)O)N; NC(CCC(=O)OCC(O)=O)C(O)=
    O    		 CARBOXYMETHYLATED GLUTAMIC ACID
    16122 CGB
    CHEMBL526330
    DB04658
    ZINC000012504453    		 4 C7 H13 N O4 InChI=1S/C7H13NO4/c9-4-3-
    1-2-7(12,8-3)6(11)5(4)10/
    h3-6,8-12H,1-2H2/t3-,4+,5
    -,6+,7-/m1/s1;
    FXFBVZOJVHCEDO-IBISWUOJSA-N    		 O[CH]1[CH](O)[CH](O)[C]2(O)CC[CH]1N2; O[
    C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1N
    2; C1C[C@]2([C@H]([C@@H]([C@H]([C@@H]1N2
    )O)O)O)O; C1CC2(C(C(C(C1N2)O)O)O)O; OC12
    NC(CC1)C(O)C(O)C2O    		 CALYSTEGINE B2;
    (1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL
    16123 CGD
    CHEMBL276936
    ZINC000000395576    		 1 C7 H5 N O S InChI=1S/C7H5NOS/c9-7-8-5
    -3-1-2-4-6(5)10-7/h1-4H,(
    H,8,9);
    YEDUAINPPJYDJZ-UHFFFAOYSA-N    		 c1ccc2c(c1)sc(O)n2; c1ccc2c(c1)nc(s2)O;
    Oc1sc2ccccc2n1    		 1,3-benzothiazol-2-ol
    16124 CGE
    CHEMBL1771
    DB00758
    ZINC000034781704    		 5 C16 H16 Cl N O2 S InChI=1S/C16H16ClNO2S/c1-
    20-16(19)15(12-4-2-3-5-13
    (12)17)18-8-6-14-11(10-18
    )7-9-21-14/h2-5,7,9,15H,6
    ,8,10H2,1H3/t15-/m0/s1;
    GKTWGGQPFAXNFI-HNNXBMFYSA-N    		 COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl;
    COC(=O)[C@H](c1ccccc1Cl)N2CCc3c(ccs3)C2;
    COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2; Cl
    c1ccccc1C(N3CCc2sccc2C3)C(=O)OC; COC(=O)
    [CH](N1CCc2sccc2C1)c3ccccc3Cl    		 Clopidogrel;
    methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethanoate
    16125 CGF
    DB03286    		 1 C7 H14 N4 O6 InChI=1S/C7H14N4O6/c8-6(1
    6)7(10-11-9)5(15)4(14)3(1
    3)2(1-12)17-7/h2-6,12-16H
    ,1,8H2/t2-,3-,4+,5-,6?,7+
    /m1/s1;
    LAKOUYZWWLMCSL-JBFGQTLDSA-N    		 N[CH](O)[C]1(O[CH](CO)[CH](O)[CH](O)[CH]
    1O)N=[N+]=[N-]; C([C@@H]1[C@H]([C@@H]([C
    @H]([C@](O1)(C(N)O)N=[N+]=[N-])O)O)O)O;
    [N-]=[N+]=N/C1(OC(C(O)C(O)C1O)CO)C(O)N;
    C(C1C(C(C(C(O1)(C(N)O)N=[N+]=[N-])O)O)O)
    O; N[C@H](O)[C@]1(O[C@H](CO)[C@@H](O)[C@
    H](O)[C@H]1O)N=[N+]=[N-]    		 C-(1-AZIDO-ALPHA-D-GLUCOPYRANOSYL) FORMAMIDE
    16126 CGG
    ZINC000003947475    		 1 C16 H18 O9 InChI=1S/C16H18O9/c17-9-3
    -1-8(5-10(9)18)2-4-13(20)
    25-12-7-16(24,15(22)23)6-
    11(19)14(12)21/h1-5,11-12
    ,14,17-19,21,24H,6-7H2,(H
    ,22,23)/b4-2+/t11-,12+,14
    -,16-/m0/s1;
    CWVRJTMFETXNAD-FWCWNIRPSA-N    		 O[C@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc
    (O)c(O)c2)[C@H]1O)C(O)=O; c1cc(c(cc1C=CC
    (=O)OC2CC(CC(C2O)O)(C(=O)O)O)O)O; c1cc(c
    (cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@@H]([C@
    @H]2O)O)(C(=O)O)O)O)O; O[CH]1C[C](O)(C[C
    H](OC(=O)C=Cc2ccc(O)c(O)c2)[CH]1O)C(O)=O    		 Chlorogenic acid
    16127 CGH
    ZINC000019092970    		 0 C9 H17 N O2 InChI=1S/C9H17NO2/c11-9(1
    2)7-10-8-5-3-1-2-4-6-8/h8
    ,10H,1-7H2,(H,11,12);
    NPLBBQAAYSJEMO-UHFFFAOYSA-N    		 OC(=O)CNC1CCCCCC1; O=C(O)CNC1CCCCCC1; C1
    CCCC(CC1)NCC(=O)O    		 N-cycloheptylglycine
    16128 CGI
    CHEMBL5204869    		 2 C18 H13 Cl N4 O InChI=1S/C18H13ClN4O/c19-
    12-1-5-14(6-2-12)24-15-7-
    3-13(4-8-15)23-18-16-9-10
    -20-17(16)21-11-22-18/h1-
    11H,(H2,20,21,22,23);
    RWRSKMSFZCQDMQ-UHFFFAOYSA-N    		 Clc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
    ; c1cc(ccc1Nc2c3cc[nH]c3ncn2)Oc4ccc(cc4)
    Cl    		 ~{N}-[4-(4-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
    16129 CGJ
    CHEMBL4587486    		 1 C11 H11 N3 O InChI=1S/C11H11N3O/c1-8-1
    2-13-11-7-15-6-9-4-2-3-5-
    10(9)14(8)11/h2-5H,6-7H2,
    1H3;
    HEEIZXCFEVISIX-UHFFFAOYSA-N    		 Cc1nnc2COCc3ccccc3n12; C2OCc1nnc(n1c3c2c
    ccc3)C; Cc1nnc2n1-c3ccccc3COC2    		 1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
    16130 CGK
    ZINC000098208743    		 2 C19 H27 N5 O16 P2 S InChI=1S/C19H27N5O16P2S/c
    20-15-10-16(22-5-21-15)24
    (6-23-10)17-13(29)11(27)7
    (37-17)3-35-41(31,32)40-4
    2(33,34)36-4-8-12(28)14-1
    8(38-8)43-19(30,39-14)2-1
    -9(25)26/h5-8,11-14,17-18
    ,27-30H,1-4H2,(H,25,26)(H
    ,31,32)(H,33,34)(H2,20,21
    ,22)/t7-,8-,11-,12-,13-,1
    4-,17-,18-,19-/m1/s1;
    DLPJYEOHCQEPAR-IOFPOCHNSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC4C(C5C(O4)SC(O5)(CCC(=O)O)O)O
    )O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P]
    (O)(=O)O[P](O)(=O)OC[CH]4O[CH]5S[C](O)(C
    CC(O)=O)O[CH]5[CH]4O)[CH](O)[CH]3O; O=C(
    O)CCC1(OC2C(O)C(OC2S1)COP(=O)(O)OP(=O)(O
    CC5OC(n3c4ncnc(N)c4nc3)C(O)C5O)O)O; c1nc
    (c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](
    O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@
    @H]5[C@H](O4)S[C@](O5)(CCC(=O)O)O)O)O)O)
    N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O
    )(=O)O[P](O)(=O)OC[C@H]4O[C@@H]5S[C@@](O
    )(CCC(O)=O)O[C@@H]5[C@@H]4O)[C@@H](O)[C@
    H]3O
    16131 CGL 0 C13 H22 N4 O8 S2 InChI=1S/C13H22N4O8S2/c14
    -6(12(22)23)1-2-9(18)17-8
    (11(21)16-3-10(19)20)5-27
    -26-4-7(15)13(24)25/h6-8H
    ,1-5,14-15H2,(H,16,21)(H,
    17,18)(H,19,20)(H,22,23)(
    H,24,25);
    BNRXZEPOHPEEAS-UHFFFAOYSA-N    		 C(CC(=O)NC(CSSCC(C(=O)O)N)C(=O)NCC(=O)O)
    C(C(=O)O)N; NC(CCC(=O)NC(CSSCC(N)C(O)=O)
    C(=O)NCC(O)=O)C(O)=O; O=C(NC(C(=O)NCC(=O
    )O)CSSCC(C(=O)O)N)CCC(C(=O)O)N    		 CYSTINE-GLUTATHIONE
    16132 CGM
    CHEMBL43197
    ZINC000049772331    		 2 C31 H51 N O9 InChI=1S/C31H51NO9/c1-9-2
    5-19(4)14-17(2)10-11-23(3
    4)18(3)15-22(12-13-33)30(
    20(5)24(35)16-26(36)40-25
    )41-31-29(38)27(32(7)8)28
    (37)21(6)39-31/h10-11,13-
    14,18-22,24-25,27-31,35,3
    7-38H,9,12,15-16H2,1-8H3/
    b11-10+,17-14+/t18-,19+,2
    0+,21-,22+,24-,25-,27+,28
    -,29-,30-,31+/m1/s1;
    FERSDKADYZRIAA-CQGKBTLCSA-N    		 CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C
    @@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[
    C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(
    C)C)O)CC=O)C)\C)C; CCC1C(C=C(C=CC(=O)C(C
    C(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N
    (C)C)O)CC=O)C)C)C; CC[C@H]1OC(=O)C[C@@H]
    (O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H
    ](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C
    @@H](C)C(=O)\C=C\C(=C\[C@@H]1C)C; C1C(=O
    )OC(CC)C(C=C(C=CC(=O)C(C)CC(CC=O)C(C(C1O
    )C)OC2OC(C)C(C(C2O)N(C)C)O)C)C; CC[CH]1O
    C(=O)C[CH](O)[CH](C)[CH](O[CH]2O[CH](C)[
    CH](O)[CH]([CH]2O)N(C)C)[CH](CC=O)C[CH](
    C)C(=O)C=CC(=C[CH]1C)C    		 (4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside
    16133 CGN
    DB03901
    ZINC000005133419    		 0 C5 H7 N O2 InChI=1S/C5H7NO2/c7-3-4-1
    -2-5(8)6-4/h3-4H,1-2H2,(H
    ,6,8)/t4-/m0/s1;
    XBGYMVTXOUKXLG-BYPYZUCNSA-N    		 C1CC(=O)N[C@@H]1C=O; O=C[CH]1CCC(=O)N1;
    O=C[C@@H]1CCC(=O)N1; O=CC1NC(=O)CC1; C1C
    C(=O)NC1C=O    		 5-OXO-PYRROLIDINE-2-CARBALDEHYDE
    16134 CGO
    CHEMBL429694    		 7 C32 H22 N6 Na2 O6 S2 InChI=1S/C32H24N6O6S2.2Na
    /c33-31-25-7-3-1-5-23(25)
    29(45(39,40)41)17-27(31)3
    7-35-21-13-9-19(10-14-21)
    20-11-15-22(16-12-20)36-3
    8-28-18-30(46(42,43)44)24
    -6-2-4-8-26(24)32(28)34;;
    /h1-18H,33-34H2,(H,39,40,
    41)(H,42,43,44);;/q;2*+1/
    p-2/b37-35+,38-36+;;;
    IQFVPQOLBLOTPF-HKXUKFGYSA-L    		 c1ccc2c(c1)c(cc(c2N)N=Nc3ccc(cc3)c4ccc(c
    c4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)[O-][Na+
    ])S(=O)(=O)[O-][Na+]; c1cc2c(cc(c(c2cc1)
    N)/N=N/c3ccc(cc3)c4ccc(cc4)/N=N/c5c(c6c(
    c(c5)S(=O)(=O)[O-][Na+])cccc6)N)S(=O)(=O
    )[O-][Na+]; Nc1c(cc(c2ccccc12)[S](=O)(=O
    )[O-][Na+])N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5c
    c(c6ccccc6c5N)[S](=O)(=O)[O-][Na+]; [Na+
    ][O-]S(=O)(=O)c5cc(/N=N/c1ccc(cc1)c4ccc(
    /N=N/c3c(c2ccccc2c(c3)S(=O)(=O)[O-][Na+]
    )N)cc4)c(N)c6c5cccc6    		 sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate);
    congo red
    16135 CGP
    DB03326    		 11 C19 H25 N8 O10 P InChI=1S/C19H25N8O10P/c20
    -12-1-2-26(19(31)23-12)14
    -4-9(10(5-28)35-14)37-38(
    32,33)34-6-11-8(29)3-13(3
    6-11)27-7-22-15-16(27)24-
    18(21)25-17(15)30/h1-2,7-
    11,13-14,28-29H,3-6H2,(H,
    32,33)(H2,20,23,31)(H3,21
    ,24,25,30)/t8-,9?,10?,11+
    ,13+,14?/m0/s1;
    OBCJQWSXSLYWHI-GVKYBDNRSA-N    		 c1nc2c(n1[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=C(NC2=O)N; NC1=Nc2n(cnc2C(=O
    )N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)OC4CC(
    OC4CO)N5C=CC(=NC5=O)N)O3; NC1=Nc2n(cnc2C
    (=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O
    )OC4CC(OC4CO)N5C=CC(=NC5=O)N)O3; c1nc2c(
    n1C3CC(C(O3)COP(=O)(O)OC4CC(OC4CO)N5C=CC
    (=NC5=O)N)O)N=C(NC2=O)N    		 2'-DEOXYCYTIDINE-2'-DEOXYGUANOSINE-3',5'-MONOPHOSPHATE
    16136 CGQ 4 C17 H22 N9 InChI=1S/C17H19N9/c18-15(
    19)13-5-1-3-11(7-13)9-23-
    25-17(22)26-24-10-12-4-2-
    6-14(8-12)16(20)21/h1-10H
    ,(H3,18,19)(H3,20,21)(H3,
    22,25,26)/p+3/b23-9+,24-1
    0+;
    NSHBIZYDZBQOQB-WDBPGAOMSA-Q    		 NC(=[NH2+])c1cccc(\C=N\NC(N)=[NH+]\N=C\c
    2cccc(c2)C(N)=[NH2+])c1; c1cc(cc(c1)C(=[
    NH2+])N)C=NNC(=[NH+]N=Cc2cccc(c2)C(=[NH2
    +])N)N; NC(=[NH2+])c1cccc(C=NNC(N)=[NH+]
    N=Cc2cccc(c2)C(N)=[NH2+])c1; c1cc(cc(c1)
    C(=[NH2+])N)\C=N\N/C(=[NH+]/N=C/c2cccc(c
    2)C(=[NH2+])N)/N; N(\[NH+]=C(/N)N/N=C/c1
    cccc(C(=[NH2+])\N)c1)=C/c2cccc(\C(=[NH2+
    ])N)c2    		 3-[C-[N'-(3-CARBAMIMIDOYL-BENZYLIDENIUM)-HYDRAZINO]-[[AMINOMETHYLIDENE]AMINIUM]-IMINOMETHYL]-BENZAMIDINIUM;
    CGP40215A;
    BIS[[3-(AMINOIMINOMETHYL)PHENYL]METHYLENE] CARBONIMIDIC DIHYDRAZIDE
    16137 CGR
    ZINC000064497468    		 2 C15 H23 N5 O14 P2 InChI=1S/C15H23N5O14P2/c1
    6-15-17-11-6(12(25)18-15)
    19-3-20(11)14-10(24)8(22)
    5(33-14)2-31-36(28,29)34-
    35(26,27)30-1-4-7(21)9(23
    )13(19)32-4/h4-5,7-10,13-
    14,21-24H,1-3H2,(H,26,27)
    (H,28,29)(H3,16,17,18,25)
    /t4-,5-,7-,8-,9-,10-,13-,
    14-/m1/s1;
    XBIQPWWXYHHVOT-AIKIOGRUSA-N    		 C1C2C(C(C(O2)N3CN(C4C(C(C(O4)COP(=O)(OP(
    =O)(O1)O)O)O)O)C5=C3C(=O)NC(=N5)N)O)O; N
    C1=NC2=C(N3CN2[CH]4O[CH](CO[P](O)(=O)O[P
    ](O)(=O)OC[CH]5O[CH]3[CH](O)[CH]5O)[CH](
    O)[CH]4O)C(=O)N1; C1[C@@H]2[C@H]([C@H]([
    C@@H](O2)N3CN([C@H]4[C@@H]([C@@H]([C@H](
    O4)CO[P@@](=O)(O[P@](=O)(O1)O)O)O)O)C5=C
    3C(=O)NC(=N5)N)O)O; NC1=NC2=C(N3CN2[C@@H
    ]4O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@
    H]5O[C@@H]3[C@H](O)[C@@H]5O)[C@@H](O)[C@
    H]4O)C(=O)N1; O=C1C=2N3CN(C=2N=C(N)N1)C5
    OC(COP(=O)(O)OP(=O)(O)OCC4OC3C(O)C4O)C(O
    )C5O    		 CYCLIC GUANOSINE DIPHOSPHATE-RIBOSE;
    CYCLIC GDP-RIBOSE
    16138 CGS
    CHEMBL267178
    DB07556    		 9 C18 H23 N3 O5 S InChI=1S/C18H23N3O5S/c1-1
    3(2)17(18(22)20-23)21(12-
    14-5-4-10-19-11-14)27(24,
    25)16-8-6-15(26-3)7-9-16/
    h4-11,13,17,23H,12H2,1-3H
    3,(H,20,22)/t17-/m1/s1;
    BSIZUMJRKYHEBR-QGZVFWFLSA-N    		 COc1ccc(cc1)[S](=O)(=O)N(Cc2cccnc2)[C@H]
    (C(C)C)C(=O)NO; CC(C)C(C(=O)NO)N(Cc1cccn
    c1)S(=O)(=O)c2ccc(cc2)OC; COc1ccc(cc1)[S
    ](=O)(=O)N(Cc2cccnc2)[CH](C(C)C)C(=O)NO;
    O=C(NO)C(N(S(=O)(=O)c1ccc(OC)cc1)Cc2ccc
    nc2)C(C)C; CC(C)[C@H](C(=O)NO)[N@@](Cc1c
    ccnc1)S(=O)(=O)c2ccc(cc2)OC    		 N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SULFONYL](3-PICOLYL)AMINO]-3-METHYLBUTANAMIDE HYDROCHLORIDE;
    CGS-27023A
    16139 CGT
    DB04659
    ZINC000012504454    		 1 C15 H21 N O8 S2 InChI=1S/C15H21NO8S2/c17-
    8-10-7-11(14(19)15(20)13(
    10)18)25-12(16-24-26(21,2
    2)23)6-9-4-2-1-3-5-9/h1-5
    ,10-11,13-15,17-20H,6-8H2
    ,(H,21,22,23)/b16-12-/t10
    -,11-,13-,14+,15+/m1/s1;
    LZDZCEOFJWRJIA-GGASBGQWSA-N    		 c1ccc(cc1)C/C(=N/OS(=O)(=O)O)/S[C@@H]2C[
    C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO; OC[C@
    H]1C[C@@H](S\C(Cc2ccccc2)=N/O[S](O)(=O)=
    O)[C@H](O)[C@@H](O)[C@@H]1O; OC[CH]1C[CH
    ](SC(Cc2ccccc2)=NO[S](O)(=O)=O)[CH](O)[C
    H](O)[CH]1O; O=S(=O)(O)O\N=C(/SC1CC(C(O)
    C(O)C1O)CO)Cc2ccccc2; c1ccc(cc1)CC(=NOS(
    =O)(=O)O)SC2CC(C(C(C2O)O)O)CO    		 CARBA-GLUCOTROPAEOLIN;
    (1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE
    16140 CGU
    CHEMBL38397
    DB03847
    ZINC000002004603    		 0 C6 H9 N O6 InChI=1S/C6H9NO6/c7-3(6(1
    2)13)1-2(4(8)9)5(10)11/h2
    -3H,1,7H2,(H,8,9)(H,10,11
    )(H,12,13)/t3-/m0/s1;
    UHBYWPGGCSDKFX-VKHMYHEASA-N    		 C(C(C(=O)O)C(=O)O)C(C(=O)O)N; O=C(O)C(C(
    =O)O)CC(N)C(=O)O; N[C@@H](CC(C(O)=O)C(O)
    =O)C(O)=O; C(C(C(=O)O)C(=O)O)[C@@H](C(=O
    )O)N; N[CH](CC(C(O)=O)C(O)=O)C(O)=O    		 GAMMA-CARBOXY-GLUTAMIC ACID
    16141 CGV
    ZINC000263620987    		 0 C5 H9 N O5 S InChI=1S/C5H9NO5S/c6-2(3(
    7)8)1-12-5(11)4(9)10/h2,5
    ,11H,1,6H2,(H,7,8)(H,9,10
    )/t2-,5+/m0/s1;
    ROTCVIARKSMYOM-JLAZNSOCSA-N    		 C([C@@H](C(=O)O)N)S[C@H](C(=O)O)O; N[CH]
    (CS[CH](O)C(O)=O)C(O)=O; C(C(C(=O)O)N)SC
    (C(=O)O)O; O=C(O)C(O)SCC(C(=O)O)N; N[C@@
    H](CS[C@@H](O)C(O)=O)C(O)=O    		 S-[(R)-carboxy(hydroxy)methyl]-L-cysteine
    16142 CGW
    CHEMBL492469
    ZINC000040423756    		 2 C9 H11 N3 O4 S InChI=1S/C9H11N3O4S/c10-5
    (8(14)15)1-12-6-3-17-2-4(
    6)7(13)11-9(12)16/h5H,1-3
    ,10H2,(H,14,15)(H,11,13,1
    6)/t5-/m0/s1;
    PETHBUJXGHVGGK-YFKPBYRVSA-N    		 C1C2=C(CS1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N
    ; N[C@@H](CN1C(=O)NC(=O)C2=C1CSC2)C(O)=O
    ; N[CH](CN1C(=O)NC(=O)C2=C1CSC2)C(O)=O;
    C1C2=C(CS1)N(C(=O)NC2=O)CC(C(=O)O)N    		 (2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid
    16143 CGX 1 C14 H23 N5 InChI=1S/C14H23N5/c1-2-11
    -12(16-10-6-7-10)17-14(15
    )18-13(11)19-8-4-3-5-9-19
    /h10H,2-9H2,1H3,(H3,15,16
    ,17,18);
    NGFMYCHBESXCPP-UHFFFAOYSA-N    		 CCc1c(NC2CC2)nc(N)nc1N3CCCCC3; CCc1c(nc(
    nc1N2CCCCC2)N)NC3CC3    		 N4-cyclopropyl-5-ethyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
    16144 CGY 0 C10 H17 N4 O8 P InChI=1S/C10H17N4O8P/c11-
    9-4(1-5(14(16)17)10(12)13
    -9)7-2-6(15)8(22-7)3-21-2
    3(18,19)20/h1,6-8,15-17H,
    2-3H2,(H4,11,12,13)(H2,18
    ,19,20)/t6-,7+,8+/m0/s1;
    VFFYYNDFZAMVIU-XLPZGREQSA-N    		 c1c(c(nc(c1N(O)O)N)N)C2CC(C(O2)COP(=O)(O
    )O)O; Nc1nc(N)c(cc1[C@H]2C[C@H](O)[C@@H]
    (CO[P](O)(O)=O)O2)N(O)O; c1c(c(nc(c1N(O)
    O)N)N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O
    )O; c1(cc(c(N)nc1N)N(O)O)C2OC(C(C2)O)COP
    (=O)(O)O; Nc1nc(N)c(cc1[CH]2C[CH](O)[CH]
    (CO[P](O)(O)=O)O2)N(O)O    		 (1R)-1,4-anhydro-2-deoxy-1-[2,6-diamino-5-(dihydroxyamino)pyridin-3-yl]-5-O-phosphono-D-erythro-pentitol
    16145 CGZ
    CHEMBL133451
    ZINC000003995494    		 1 C14 H19 N3 O3 S InChI=1S/C14H19N3O3S/c1-2
    1(19,20)17-13-10-3-2-4-11
    (14-15-7-8-16-14)9(10)5-6
    -12(13)18/h5-6,11,17-18H,
    2-4,7-8H2,1H3,(H,15,16)/t
    11-/m0/s1;
    OQFCXJDXHCDLHX-NSHDSACASA-N    		 CS(=O)(=O)Nc1c(ccc2c1CCCC2C3=NCCN3)O; CS
    (=O)(=O)Nc1c(ccc2c1CCC[C@@H]2C3=NCCN3)O;
    C[S](=O)(=O)Nc1c(O)ccc2[CH](CCCc12)C3=N
    CCN3; CS(=O)(=O)Nc1c(O)ccc2C(CCCc21)C1=N
    CCN1; C[S](=O)(=O)Nc1c(O)ccc2[C@H](CCCc1
    2)C3=NCCN3    		 N-[(5S)-5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide
    16146 CH
    ZINC000103536411    		 4 C9 H15 N3 O8 P InChI=1S/C9H14N3O8P/c10-5
    -1-2-12(9(15)11-5)8-7(14)
    6(13)4(20-8)3-19-21(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H4,10,11,15,16,17,18)/p
    +1/t4-,6-,7-,8-/m1/s1;
    ULTJSGLMABORQB-XVFCMESISA-O    		 C1=C(NC(=O)[N+](=C1)C2C(C(C(O2)COP(=O)(O
    )O)O)O)N; NC1=CC=[N+]([C@@H]2O[C@H](CO[P
    ](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1; C1=C
    (NC(=O)[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H
    ](O2)COP(=O)(O)O)O)O)N; NC1=CC=[N+]([CH]
    2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)
    N1; O=C1NC(N)=CC=[N+]1C2OC(C(O)C2O)COP(=
    O)(O)O    		 N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE
    16147 CH0 1 C66 H114 O36 InChI=1S/C66H114O36/c1-5-
    6-26(2)29-7-8-30-40-31(19
    -39(66(29,30)4)90-13-16-9
    3-61-55(87)49(81)58(38(25
    -72)99-61)102-64-52(84)46
    (78)43(75)35(22-69)96-64)
    65(3)10-9-28(88-11-14-91-
    59-53(85)47(79)56(36(23-7
    0)97-59)100-62-50(82)44(7
    6)41(73)33(20-67)94-62)17
    -27(65)18-32(40)89-12-15-
    92-60-54(86)48(80)57(37(2
    4-71)98-60)101-63-51(83)4
    5(77)42(74)34(21-68)95-63
    /h26-64,67-87H,5-25H2,1-4
    H3/t26-,27+,28-,29-,30+,3
    1+,32-,33-,34-,35-,36-,37
    -,38-,39+,40+,41-,42-,43-
    ,44+,45+,46+,47-,48-,49-,
    50-,51-,52-,53-,54-,55-,5
    6-,57-,58-,59-,60-,61-,62
    -,63-,64-,65+,66-/m1/s1;
    YGUVIEOMNBFSRV-GLUVFYGUSA-N    		 CCC[C@@H](C)[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)OCCO[C@H]5[C@@H]([C@H]([C@@H]([C@H]
    (O5)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H]
    (O6)CO)O)O)O)O)O)C)OCCO[C@H]7[C@@H]([C@H
    ]([C@@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H
    ]([C@@H]([C@H](O8)CO)O)O)O)O)O)OCCO[C@H]
    9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@@H]
    1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
    )O)C; CCC[CH](C)[CH]1CC[CH]2[CH]3[CH](C[
    CH]4C[CH](CC[C]4(C)[CH]3C[CH](OCCO[CH]5O
    [CH](CO)[CH](O[CH]6O[CH](CO)[CH](O)[CH](
    O)[CH]6O)[CH](O)[CH]5O)[C]12C)OCCO[CH]7O
    [CH](CO)[CH](O[CH]8O[CH](CO)[CH](O)[CH](
    O)[CH]8O)[CH](O)[CH]7O)OCCO[CH]9O[CH](CO
    )[CH](O[CH]%10O[CH](CO)[CH](O)[CH](O)[CH
    ]%10O)[CH](O)[CH]9O; CCCC(C)C1CCC2C1(C(C
    C3C2C(CC4C3(CCC(C4)OCCOC5C(C(C(C(O5)CO)O
    C6C(C(C(C(O6)CO)O)O)O)O)O)C)OCCOC7C(C(C(
    C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)OCCOC
    9C(C(C(C(O9)CO)OC1C(C(C(C(O1)CO)O)O)O)O)
    O)C; CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C
    @@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C
    @H](OCCO[C@@H]5O[C@H](CO)[C@@H](O[C@H]6O
    [C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](
    O)[C@H]5O)[C@]12C)OCCO[C@@H]7O[C@H](CO)[
    C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)
    [C@H]8O)[C@H](O)[C@H]7O)OCCO[C@@H]9O[C@H
    ](CO)[C@@H](O[C@H]%10O[C@H](CO)[C@@H](O)
    [C@H](O)[C@H]%10O)[C@H](O)[C@H]9O; OCC%1
    0OC(OC1C(O)C(O)C(OC1CO)OCCOC7CCC8(C)C4CC
    (OCCOC3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O
    )CO)C9(C)C(C4C(OCCOC6OC(CO)C(OC5OC(CO)C(
    O)C(O)C5O)C(O)C6O)CC8C7)CCC9C(C)CCC)C(O)
    C(O)C%10O    		 2-{[(3alpha,5alpha,7alpha,8alpha,10alpha,12alpha,17alpha)-3,12-bis{2-[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]ethoxy}cholan-7-yl]oxy}ethyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside;
    3,7,12-tris[(-D-maltopyranosyl)ethyloxy]cholane
    16148 CH1
    CHEMBL480328
    ZINC000031440313    		 14 C9 H16 N3 O13 P3 InChI=1S/C9H16N3O13P3/c10
    -7-1-2-12(9(14)11-7)8-6(1
    3)3-5(23-8)4-22-27(18,19)
    25-28(20,21)24-26(15,16)1
    7/h1-2,5-6,8,13H,3-4H2,(H
    ,18,19)(H,20,21)(H2,10,11
    ,14)(H2,15,16,17)/t5-,6+,
    8+/m0/s1;
    CHKFLBOLYREYDO-SHYZEUOFSA-N    		 C1[C@H](O[C@H]([C@@H]1O)N2C=CC(=NC2=O)N)
    CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O; NC1
    =NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=
    O)O[P@@](O)(=O)O[P](O)(O)=O)C[C@H]2O; NC
    1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[
    P](O)(=O)O[P](O)(O)=O)C[CH]2O; C1C(OC(C1
    O)N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(
    =O)(O)O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2
    OC(N1C(=O)N=C(N)C=C1)C(O)C2    		 3'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE
    16149 CH2 0 C H2 InChI=1S/CH4/h1H4;
    VNWKTOKETHGBQD-UHFFFAOYSA-N    		 [CH2]; C METHYLENE GROUP
    16150 CH3 0 C H4 InChI=1/CH4/h1H4;
    VNWKTOKETHGBQD-UHFFFAOYAM    		 C METHYL GROUP
    16151 CH4
    ZINC000033821251    		 0 C8 H20 N4 O InChI=1S/C8H20N4O/c9-1-3-
    11-5-8(7-13)6-12-4-2-10/h
    7-8,11-12H,1-6,9-10H2;
    BIJUMIIQWOKWMO-UHFFFAOYSA-N    		 NCCNCC(CNCCN)C=O; C(CNCC(CNCCN)C=O)N; O=
    CC(CNCCN)CNCCN    		 3-[(2-AMINOETHYL)AMINO]-2-{[(2-AMINOETHYL)AMINO]METHYL}PROPANAL
    16152 CH5
    ZINC000001532714    		 6 C8 H21 N O6 P InChI=1S/C8H20NO6P/c1-9(2
    ,3)4-5-14-16(12,13)15-7-8
    (11)6-10/h8,10-11H,4-7H2,
    1-3H3/p+1/t8-/m1/s1;
    SUHOQUVVVLNYQR-MRVPVSSYSA-O    		 C[N+](C)(C)CCO[P@@](O)(=O)OC[C@H](O)CO;
    C[N+](C)(C)CCO[P](O)(=O)OC[CH](O)CO; C[N
    +](C)(C)CCOP(=O)(O)OCC(CO)O; C[N+](C)(C)
    CCO[P@](=O)(O)OC[C@@H](CO)O; O=P(OCC(O)C
    O)(OCC[N+](C)(C)C)O    		 2-(((R)-2,3-DIHYDROXYPROPYL)PHOSPHORYLOXY)-N,N,N-TRIMETHYLETHANAMINIUM;
    GLYCERO-3-PHOSPHOCHOLINE
    16153 CH6
    DB03391
    ZINC000058631502    		 0 C16 H19 N3 O4 S InChI=1S/C16H19N3O4S/c1-2
    4-7-6-12(17)15-18-13(16(2
    3)19(15)9-14(21)22)8-10-2
    -4-11(20)5-3-10/h2-5,8,12
    ,20H,6-7,9,17H2,1H3,(H,21
    ,22)/b13-8-/t12-/m0/s1;
    NRAOUAPLRQEFMH-OEMOTLHWSA-N    		 CSCC[C@@H](C1=N/C(=C\c2ccc(cc2)O)/C(=O)N
    1CC(=O)O)N; CSCCC(C1=NC(=Cc2ccc(cc2)O)C(
    =O)N1CC(=O)O)N; CSCC[CH](N)C1=NC(=Cc2ccc
    (O)cc2)C(=O)N1CC(O)=O; CSCC[C@H](N)C1=N\
    C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O; O=C1C(\
    N=C(N1CC(=O)O)C(N)CCSC)=C\c2ccc(O)cc2    		 {(4Z)-2-[(1S)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
    CHROMOPHORE (MET-TYR-GLY)
    16154 CH7
    ZINC000058631728    		 0 C17 H17 N3 O4 InChI=1S/C17H17N3O4/c21-1
    2-6-4-11(5-7-12)9-14-17(2
    4)20(10-15(22)23)16(19-14
    )13-3-1-2-8-18-13/h4-7,9,
    21H,1-3,8,10H2,(H,22,23)/
    b14-9-;
    KWTZIKNBXSFKTQ-ZROIWOOFSA-N    		 OC(=O)CN1C(=O)C(=C/c2ccc(O)cc2)/N=C1C3=N
    CCCC3; c1cc(ccc1C=C2C(=O)N(C(=N2)C3=NCCC
    C3)CC(=O)O)O; OC(=O)CN1C(=O)C(=Cc2ccc(O)
    cc2)N=C1C3=NCCCC3; O=C2C(\N=C(C1=NCCCC1)
    N2CC(=O)O)=C\c3ccc(O)cc3; c1cc(ccc1\C=C/
    2\C(=O)N(C(=N2)C3=NCCCC3)CC(=O)O)O    		 [(4Z)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-2-(3,4,5,6-TETRAHYDROPYRIDIN-2-YL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID;
    CHROMOPHORE (LYS-TYR-GLY)
    16155 CH8
    CHEMBL149299
    ZINC000013559000    		 8 C12 H9 Cl O2 InChI=1S/C12H9ClO2/c13-9-
    6-7-12(11(14)8-9)15-10-4-
    2-1-3-5-10/h1-8,14H;
    ZVTLRRZWZYDDLD-UHFFFAOYSA-N    		 Clc2cc(O)c(Oc1ccccc1)cc2; c1ccc(cc1)Oc2c
    cc(cc2O)Cl; Oc1cc(Cl)ccc1Oc2ccccc2    		 5-CHLORO-2-PHENOXYPHENOL
    16156 CH9
    CHEMBL108829
    ZINC000000968134    		 2 C12 H10 O InChI=1S/C12H10O/c13-12-9
    -5-4-8-11(12)10-6-2-1-3-7
    -10/h1-9,13H;
    LLEMOWNGBBNAJR-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccccc2O; Oc1ccccc1c2ccccc2;
    Oc2ccccc2c1ccccc1    		 2-HYDROXYBIPHENYL;
    1,1'-BIPHENYL-2-OL;
    2-PHENYLPHENOL
    16157 CHA 0 C9 H19 N O InChI=1S/C9H19NO/c10-9(7-
    11)6-8-4-2-1-3-5-8/h8-9,1
    1H,1-7,10H2/t9-/m0/s1;
    QWDRYURVUDZKSG-VIFPVBQESA-N    		 C1CCC(CC1)CC(CO)N; OCC(N)CC1CCCCC1; C1CC
    C(CC1)C[C@@H](CO)N; N[CH](CO)CC1CCCCC1;
    N[C@H](CO)CC1CCCCC1    		 1-HYDROXY-2-AMINO-3-CYCLOHEXYLPROPANE
    16158 CHB
    ZINC000000404324    		 13 C7 H5 Cl O3 InChI=1S/C7H5ClO3/c8-5-3-
    4(7(10)11)1-2-6(5)9/h1-3,
    9H,(H,10,11);
    QGNLHMKIGMZKJX-UHFFFAOYSA-N    		 c1cc(c(cc1C(=O)O)Cl)O; Clc1cc(C(=O)O)ccc
    1O; OC(=O)c1ccc(O)c(Cl)c1    		 3-CHLORO-4-HYDROXYBENZOIC ACID
    16159 CHC
    CHEMBL566315
    DB05990
    ZINC000014164617    		 3 C26 H44 O4 InChI=1S/C26H44O4/c1-5-17
    -21-14-16(27)10-12-26(21,
    4)20-11-13-25(3)18(15(2)6
    -9-22(28)29)7-8-19(25)23(
    20)24(17)30/h15-21,23-24,
    27,30H,5-14H2,1-4H3,(H,28
    ,29)/t15-,16-,17-,18-,19+
    ,20+,21+,23+,24-,25-,26-/
    m1/s1;
    ZXERDUOLZKYMJM-ZWECCWDJSA-N    		 CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C
    @H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]4(
    C)CC[C@@H](O)C[C@@H]14; CCC1C2CC(CCC2(C3
    CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O; CC[
    CH]1[CH](O)[CH]2[CH]3CC[CH]([CH](C)CCC(O
    )=O)[C]3(C)CC[CH]2[C]4(C)CC[CH](O)C[CH]1
    4; O=C(O)CCC(C4C3(C(C1C(C2(C(C(CC)C1O)CC
    (O)CC2)C)CC3)CC4)C)C; CC[C@@H]1[C@@H]2C[
    C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H
    ]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C
    )O    		 6-ETHYL-CHENODEOXYCHOLIC ACID
    16160 CHD
    CHEMBL205596
    DB02659
    ZINC000006858022    		 31 C24 H40 O5 InChI=1S/C24H40O5/c1-13(4
    -7-21(28)29)16-5-6-17-22-
    18(12-20(27)24(16,17)3)23
    (2)9-8-15(25)10-14(23)11-
    19(22)26/h13-20,22,25-27H
    ,4-12H2,1-3H3,(H,28,29)/t
    13-,14+,15-,16-,17+,18+,1
    9-,20+,22+,23+,24-/m1/s1;
    BHQCQFFYRZLCQQ-OELDTZBJSA-N    		 C[C@H](CCC(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)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)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]
    4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C; C
    C(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C
    4)O)C)O)O)C; O=C(O)CCC(C3CCC2C1C(O)CC4CC
    (O)CCC4(C)C1CC(O)C23C)C    		 CHOLIC ACID
    16161 CHF
    ZINC000006760945    		 0 C11 H19 F2 N O4 InChI=1S/C11H19F2NO4/c12-
    10(13,9(15)16)11(17,18)8(
    14)6-7-4-2-1-3-5-7/h7-8,1
    7-18H,1-6,14H2,(H,15,16)/
    t8-/m0/s1;
    SCJAAMPUNGXRHK-QMMMGPOBSA-N    		 C1CCC(CC1)C[C@@H](C(C(C(=O)O)(F)F)(O)O)N
    ; N[CH](CC1CCCCC1)C(O)(O)C(F)(F)C(O)=O;
    O=C(O)C(F)(F)C(O)(O)C(N)CC1CCCCC1; N[C@@
    H](CC1CCCCC1)C(O)(O)C(F)(F)C(O)=O; C1CCC
    (CC1)CC(C(C(C(=O)O)(F)F)(O)O)N    		 CYCLOHEXYLFLUOROSTATONE
    16162 CHG
    CHEMBL382372
    ZINC000012359312    		 0 C8 H15 N O2 InChI=1S/C8H15NO2/c9-7(8(
    10)11)6-4-2-1-3-5-6/h6-7H
    ,1-5,9H2,(H,10,11)/t7-/m0
    /s1;
    WAMWSIDTKSNDCU-ZETCQYMHSA-N    		 C1CCC(CC1)[C@@H](C(=O)O)N; N[C@@H](C1CCC
    CC1)C(O)=O; N[CH](C1CCCCC1)C(O)=O; C1CCC
    (CC1)C(C(=O)O)N; O=C(O)C(N)C1CCCCC1    		 CYCLOHEXYL-GLYCINE
    16163 CHH
    CHEMBL136916    		 5 C8 H18 N O InChI=1S/C8H18NO/c1-8(10)
    6-5-7-9(2,3)4/h5-7H2,1-4H
    3/q+1;
    UKCYTFTWLWVZSO-UHFFFAOYSA-N    		 CC(=O)CCC[N+](C)(C)C; O=C(C)CCC[N+](C)(C
    )C    		 N,N,N-TRIMETHYL-4-OXOPENTAN-1-AMINIUM;
    4-KETOAMYLTRIMETHYLAMMONIUM
    16164 CHI
    CHEMBL99889
    DB03383    		 3 C23 H23 Cl F N3 O3 InChI=1S/C23H23ClFN3O3/c2
    4-16-3-6-19-15(12-16)13-2
    0(26-19)22(30)27-21(11-14
    -1-4-17(25)5-2-14)23(31)2
    8-9-7-18(29)8-10-28/h1-6,
    12-13,18,21,26,29H,7-11H2
    ,(H,27,30)/t21-/m0/s1;
    YDCGVASFVACWKF-NRFANRHFSA-N    		 c1cc(ccc1CC(C(=O)N2CCC(CC2)O)NC(=O)c3cc4
    cc(ccc4[nH]3)Cl)F; O[C@H]1CCN(CC1)C(=O)[
    C@H](Cc2ccc(F)cc2)NC(=O)c3[nH]c4ccc(Cl)c
    c4c3; O[CH]1CCN(CC1)C(=O)[CH](Cc2ccc(F)c
    c2)NC(=O)c3[nH]c4ccc(Cl)cc4c3; c1cc(ccc1
    C[C@@H](C(=O)N2CCC(CC2)O)NC(=O)c3cc4cc(c
    cc4[nH]3)Cl)F; O=C(N1CCC(O)CC1)C(NC(=O)c
    3cc2cc(Cl)ccc2n3)Cc4ccc(F)cc4    		 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID [1-(4-FLUOROBENZYL)-2-(4-HYDROXYPIPERIDIN-1YL)-2-OXOETHYL]AMIDE
    16165 CHJ
    CHEMBL2426548
    ZINC000021263126    		 2 C16 H11 Cl O4 InChI=1S/C16H11ClO4/c1-9-
    6-16(19)21-15-8-11(3-4-12
    (9)15)20-14-5-2-10(17)7-1
    3(14)18/h2-8,18H,1H3;
    XXMITAGGDYBPQV-UHFFFAOYSA-N    		 Clc3ccc(Oc2ccc1c(OC(=O)C=C1C)c2)c(O)c3;
    CC1=CC(=O)Oc2cc(Oc3ccc(Cl)cc3O)ccc12; CC
    1=CC(=O)Oc2c1ccc(c2)Oc3ccc(cc3O)Cl    		 7-(4-chloro-2-hydroxyphenoxy)-4-methyl-2H-chromen-2-one
    16166 CHK
    ZINC000032304115    		 1 C16 H31 N O7 InChI=1S/C16H31NO7/c18-7-
    6-17(14(22)8-11-4-2-1-3-5
    -11)9-12(20)15(23)16(24)1
    3(21)10-19/h11-13,15-16,1
    8-21,23-24H,1-10H2/t12-,1
    3+,15-,16+/m1/s1;
    DIWWAIOQKLBBRJ-CLWVCHIJSA-N    		 O=C(N(CC(O)C(O)C(O)C(O)CO)CCO)CC1CCCCC1;
    C1CCC(CC1)CC(=O)N(CCO)C[C@H]([C@H]([C@H
    ]([C@H](CO)O)O)O)O; OCCN(C[CH](O)[CH](O)
    [CH](O)[CH](O)CO)C(=O)CC1CCCCC1; C1CCC(C
    C1)CC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O; OCCN
    (C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
    )C(=O)CC1CCCCC1    		 6-[(CYCLOHEXYLACETYL)(2-HYDROXYETHYL)AMINO]-6-DEOXY-D-XYLO-HEXITOL;
    C-HEGA-8;
    CYCLOHEXYLETHANOYL-N-HYDROXYETHYLGLUCOAMIDE
    16167 CHL 3339 C55 H70 Mg N4 O6 InChI=1S/C55H71N4O6.Mg/c1
    -12-38-35(8)42-27-43-36(9
    )40(23-24-48(61)65-26-25-
    34(7)22-16-21-33(6)20-15-
    19-32(5)18-14-17-31(3)4)5
    2(58-43)50-51(55(63)64-11
    )54(62)49-37(10)44(59-53(
    49)50)28-46-39(13-2)41(30
    -60)47(57-46)29-45(38)56-
    42;/h12,25,27-33,36,40,51
    H,1,13-24,26H2,2-11H3,(H-
    ,56,57,58,59,60,62);/q-1;
    +4/p-1/b34-25+;/t32-,33-,
    36?,40?,51-;/m1./s1;
    MWVCRINOIIOUAU-UYSPMESUSA-M    		 CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8
    c(c9[n+]6c(c4)C(C9CCC(=O)OCC=C(C)CCCC(C)
    CCCC(C)CCCC(C)C)C)C(C(=O)c8c7C)C(=O)OC)C
    )C=C)C=O; CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]
    2c1cc7n5c8c(c9[n+]6c(c4)C(C9CCC(=O)OC/C=
    C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)[
    C@H](C(=O)c8c7C)C(=O)OC)C)C=C)C=O; CCC1=
    C(C=O)C2=Cc3n4c(C=C5[CH](C)[CH](CCC(=O)O
    CC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C6=[
    N+]5[Mg]47[N]8C(=CC1=[N+]27)C(=C9C(=O)[C
    H](C(=O)OC)C6=C89)C)c(C)c3C=C; CCC1=C(C=
    O)C2=Cc3n4c(C=C5[C@H](C)[C@H](CCC(=O)OC\
    C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6
    =[N@+]5[Mg]47[N@@]8C(=CC1=[N@+]27)C(=C9C
    (=O)[C@H](C(=O)OC)C6=C89)C)c(C)c3C=C    		 CHLOROPHYLL B
    16168 CHM
    CHEMBL1231783
    ZINC000001648213    		 12 C3 H4 Cl2 O InChI=1S/C3H4Cl2O/c4-1-3(
    6)2-5/h1-2H2;
    SUNMBRGCANLOEG-UHFFFAOYSA-N    		 C(C(=O)CCl)Cl; ClCC(=O)CCl 1,3-DICHLORO-PROPAN-2-ONE;
    Bis(chloromethyl) ketone
    16169 CHN 0 C7 H16 N2 InChI=1S/C7H16N2/c8-5-6-1
    -3-7(9)4-2-6/h6-7H,1-5,8-
    9H2/t6-,7-;
    RRCZRUXYTNNVBQ-LJGSYFOKSA-N    		 C1CC(CCC1CN)N; NC[CH]1CC[CH](N)CC1; NC[C
    @H]1CC[C@H](N)CC1; NCC1CCC(N)CC1    		 4-AMINOMETHYL-CYCLOHEXYLAMINE
    16170 CHO
    CHEMBL1552
    DB02123
    ZINC000003914812    		 49 C26 H43 N O5 InChI=1S/C26H43NO5/c1-15(
    4-7-22(30)27-14-23(31)32)
    18-5-6-19-24-20(9-11-26(1
    8,19)3)25(2)10-8-17(28)12
    -16(25)13-21(24)29/h15-21
    ,24,28-29H,4-14H2,1-3H3,(
    H,27,30)(H,31,32)/t15-,16
    +,17-,18-,19+,20+,21-,24+
    ,25+,26-/m1/s1;
    GHCZAUBVMUEKKP-GYPHWSFCSA-N    		 C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[
    CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]1
    2C; C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H
    ]2[C@@]1(CC[C@H]3[C@H]2C(C[C@H]4[C@@]3(C
    C[C@H](C4)O)C)O)C; CC(CCC(=O)NCC(=O)O)C1
    CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C; O=C
    (O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)
    CC2)C)CC3)CC4)C)C; C[C@H](CCC(=O)NCC(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]3CC[C@]12C    		 GLYCOCHENODEOXYCHOLIC ACID
    16171 CHP
    DB03898
    ZINC000008377546    		 0 C8 H8 Cl N O3 InChI=1S/C8H8ClNO3/c9-5-3
    -4(1-2-6(5)11)7(10)8(12)1
    3/h1-3,7,11H,10H2,(H,12,1
    3)/t7-/m0/s1;
    FLZDFFKRJPLFGS-ZETCQYMHSA-N    		 Clc1cc(ccc1O)C(C(=O)O)N; c1cc(c(cc1C(C(=
    O)O)N)Cl)O; c1cc(c(cc1[C@@H](C(=O)O)N)Cl
    )O; N[C@H](C(O)=O)c1ccc(O)c(Cl)c1; N[CH]
    (C(O)=O)c1ccc(O)c(Cl)c1    		 3-CHLORO-4-HYDROXYPHENYLGLYCINE
    16172 CHQ
    CHEMBL188225
    DB02414
    ZINC000004899569    		 4 C11 H14 N4 O2 InChI=1S/C11H14N4O2/c16-1
    0-9-2-1-3-15(9)11(17)8(14
    -10)4-7-5-12-6-13-7/h5-6,
    8-9H,1-4H2,(H,12,13)(H,14
    ,16)/t8-,9-/m0/s1;
    NAKUGCPAQTUSBE-IUCAKERBSA-N    		 O=C1N[CH](Cc2[nH]cnc2)C(=O)N3CCC[CH]13;
    c1c([nH]cn1)C[C@H]2C(=O)N3CCC[C@H]3C(=O)
    N2; O=C1N[C@@H](Cc2[nH]cnc2)C(=O)N3CCC[C
    @@H]13; O=C1N3CCCC3C(=O)NC1Cc2cncn2; c1c
    ([nH]cn1)CC2C(=O)N3CCCC3C(=O)N2    		 CYCLO-(L-HISTIDINE-L-PROLINE) INHIBITOR;
    (3S,8AR)-3-(1H-IMIDAZOL-5-YLMETHYL)HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE
    16173 CHR
    DB04408
    ZINC000256319225    		 2 C35 H33 N O12 InChI=1S/C35H33NO12/c1-16
    -12-19(42-4)14-22-20(16)8
    -9-23(37)27(22)32(40)45-2
    4-13-18-10-11-35(26-15-43
    -34(41)46-26)25(48-35)7-5
    -6-21(18)31(24)47-33-28(3
    6-3)30(39)29(38)17(2)44-3
    3/h6,8-9,12-14,17,24-26,2
    8-31,33,36-39H,15H2,1-4H3
    /b21-6+/t17-,24-,25-,26-,
    28-,29+,30-,31-,33-,35+/m
    1/s1;
    QZGIWPZCWHMVQL-UIYAJPBUSA-N    		 O=C1OCC(O1)C23C#CC=7C(=CC#CC3O2)C(OC4OC(
    C(O)C(O)C4NC)C)C(OC(=O)c6c5cc(OC)cc(c5cc
    c6O)C)C=7; CN[CH]1[CH](O)[CH](O)[CH](C)O
    [CH]1O[CH]2[CH](OC(=O)c3c(O)ccc4c(C)cc(O
    C)cc34)C=C5C#C[C]6(O[CH]6C#CC=C25)[CH]7C
    OC(=O)O7; Cc1cc(cc2c1ccc(c2C(=O)OC3C=C4C
    #CC5(C(O5)C#CC=C4C3OC6C(C(C(C(O6)C)O)O)N
    C)C7COC(=O)O7)O)OC; Cc1cc(cc2c1ccc(c2C(=
    O)O[C@@H]3C=C\4C#C[C@]5([C@H](O5)C#C\C=C
    4\[C@H]3O[C@@H]6[C@@H]([C@H]([C@H]([C@H]
    (O6)C)O)O)NC)[C@H]7COC(=O)O7)O)OC; CN[C@
    @H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O
    [C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc
    34)C=C\5C#C[C@@]6(O[C@@H]6C#C\C=C2\5)[C@
    H]7COC(=O)O7    		 NEOCARZINOSTATIN-CHROMOPHORE;
    NCS-CHROMOPHORE
    16174 CHS
    ZINC000002526313    		 8 C11 H21 N O3 InChI=1S/C11H21NO3/c12-9(
    10(13)7-11(14)15)6-8-4-2-
    1-3-5-8/h8-10,13H,1-7,12H
    2,(H,14,15)/t9-,10-/m0/s1;
    UQWNNUPJBDWRHC-UWVGGRQHSA-N    		 C1CCC(CC1)CC(C(CC(=O)O)O)N; N[C@@H](CC1C
    CCCC1)[C@@H](O)CC(O)=O; O=C(O)CC(O)C(N)C
    C1CCCCC1; C1CCC(CC1)C[C@@H]([C@H](CC(=O)
    O)O)N; N[CH](CC1CCCCC1)[CH](O)CC(O)=O    		 4-AMINO-5-CYCLOHEXYL-3-HYDROXY-PENTANOIC ACID
    16175 CHT
    CHEMBL920
    DB00122
    ZINC000003079337    		 151 C5 H14 N O InChI=1S/C5H14NO/c1-6(2,3
    )4-5-7/h7H,4-5H2,1-3H3/q+
    1;
    OEYIOHPDSNJKLS-UHFFFAOYSA-N    		 C[N+](C)(C)CCO; OCC[N+](C)(C)C CHOLINE ION
    16176 CHU
    CHEMBL3264002
    DB15254
    ZINC000068247388    		 3 C21 H18 F N5 O5 S InChI=1S/C21H18FN5O5S/c1-
    12-15-5-4-14(31-21-25-7-3
    -8-26-21)11-17(15)32-20(2
    8)16(12)10-13-6-9-24-19(1
    8(13)22)27-33(29,30)23-2/
    h3-9,11,23H,10H2,1-2H3,(H
    ,24,27);
    LMMJFBMMJUMSJS-UHFFFAOYSA-N    		 O=S(=O)(NC)Nc1nccc(c1F)CC2=C(c4c(OC2=O)c
    c(Oc3ncccn3)cc4)C; CC1=C(C(=O)Oc2c1ccc(c
    2)Oc3ncccn3)Cc4ccnc(c4F)NS(=O)(=O)NC; CN
    [S](=O)(=O)Nc1nccc(CC2=C(C)c3ccc(Oc4nccc
    n4)cc3OC2=O)c1F    		 N-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H-chromen-3-yl]methyl}pyridin-2-yl)-N'-methylsulfuric diamide;
    CH5126766
    16177 CHV
    CHEMBL2426552
    ZINC000038943037    		 2 C15 H9 Cl O5 InChI=1S/C15H9ClO5/c16-9-
    2-4-12(11(18)6-9)20-14-5-
    8-1-3-10(17)7-13(8)21-15(
    14)19/h1-7,17-18H;
    UBCXCRQXPSAIBV-UHFFFAOYSA-N    		 Oc1ccc2C=C(Oc3ccc(Cl)cc3O)C(=O)Oc2c1; c1
    cc2c(cc1O)OC(=O)C(=C2)Oc3ccc(cc3O)Cl; Cl
    c3ccc(OC1=Cc2c(OC1=O)cc(O)cc2)c(O)c3    		 3-(4-chloro-2-hydroxyphenoxy)-7-hydroxy-2H-chromen-2-one
    16178 CHW
    ZINC000095921377    		 9 C19 H25 Cl O4 InChI=1S/C19H25ClO4/c1-11
    (6-5-7-12(2)14(4)22)8-9-1
    5-18(23)16(10-21)13(3)17(
    20)19(15)24/h7-8,10,14,22
    -24H,5-6,9H2,1-4H3/b11-8+
    ,12-7+/t14-/m0/s1;
    OFCDDOBCQZHXDK-KCURMNHOSA-N    		 Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C=C(\C)/[
    C@H](C)O)O)C=O; Clc1c(c(c(O)c(c1O)C\C=C(
    /C)CC\C=C(/C)C(O)C)C=O)C; Cc1c(c(c(c(c1C
    l)O)CC=C(C)CCC=C(C)C(C)O)O)C=O; C[CH](O)
    C(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O;
    C[C@H](O)/C(C)=C/CC/C(C)=C/Cc1c(O)c(Cl)
    c(C)c(C=O)c1O    		 3-chloro-4,6-dihydroxy-5-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dien-1-yl]-2-methylbenzaldehyde
    16179 CHX
    CHEMBL15980
    ZINC000001532203    		 1 C6 H12 InChI=1S/C6H12/c1-2-4-6-5
    -3-1/h1-6H2;
    XDTMQSROBMDMFD-UHFFFAOYSA-N    		 C1CCCCC1 CYCLOHEXANE
    16180 CHZ
    CHEMBL53418
    DB04816
    ZINC000003860369    		 1 C14 H8 O4 InChI=1S/C14H8O4/c15-9-5-
    1-3-7-11(9)14(18)12-8(13(
    7)17)4-2-6-10(12)16/h1-6,
    15-16H;
    QBPFLULOKWLNNW-UHFFFAOYSA-N    		 Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12; c1cc2c
    (c(c1)O)C(=O)c3c(cccc3O)C2=O; O=C2c1cccc
    (O)c1C(=O)c3c2cccc3O    		 1,8-dihydroxyanthracene-9,10-dione;
    Chrysazin
    16181 CI0
    CHEMBL5085809    		 4 C21 H31 N5 O2 InChI=1S/C21H31N5O2/c1-14
    -12-25(13-15(2)22-14)20(2
    7)16(3)24-10-8-17(9-11-24
    )26-19-7-5-4-6-18(19)23-2
    1(26)28/h4-7,14-17,22H,8-
    13H2,1-3H3,(H,23,28)/t14-
    ,15-,16+/m1/s1;
    LWPPVRZWNRKLJH-OAGGEKHMSA-N    		 C[CH]1CN(C[CH](C)N1)C(=O)[CH](C)N2CCC(CC
    2)N3C(=O)Nc4ccccc34; CC1CN(CC(N1)C)C(=O)
    C(C)N2CCC(CC2)N3c4ccccc4NC3=O; C[C@@H]1C
    N(C[C@H](N1)C)C(=O)[C@H](C)N2CCC(CC2)N3c
    4ccccc4NC3=O; C[C@@H]1CN(C[C@@H](C)N1)C(
    =O)[C@H](C)N2CCC(CC2)N3C(=O)Nc4ccccc34;
    CC(C(=O)N1CC(C)NC(C)C1)N1CCC(CC1)N1c2ccc
    cc2NC1=O    		 1-(1-{(2S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1-oxopropan-2-yl}piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one
    16182 CI1
    ZINC000101510112    		 1 C23 H24 Cl N O6 S InChI=1S/C23H24ClNO6S/c24
    -19-9-7-17(8-10-19)14-23(
    21(27)13-20(26)22(28)29)1
    1-4-12-25(16-23)32(30,31)
    15-18-5-2-1-3-6-18/h1-3,5
    -10,13,26H,4,11-12,14-16H
    2,(H,28,29)/b20-13-/t23-/
    m0/s1;
    FCMIBEDVUPBTKX-BXDIUNCMSA-N    		 c1ccc(cc1)CS(=O)(=O)N2CCCC(C2)(Cc3ccc(cc
    3)Cl)C(=O)C=C(C(=O)O)O; OC(=O)C(/O)=C/C(
    =O)[C@@]1(CCCN(C1)[S](=O)(=O)Cc2ccccc2)C
    c3ccc(Cl)cc3; c1ccc(cc1)CS(=O)(=O)N2CCC[
    C@@](C2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)O
    )\O; OC(=O)C(O)=CC(=O)[C]1(CCCN(C1)[S](=
    O)(=O)Cc2ccccc2)Cc3ccc(Cl)cc3; O=S(=O)(N
    2CCCC(C(=O)\C=C(/O)C(=O)O)(Cc1ccc(Cl)cc1
    )C2)Cc3ccccc3    		 (2Z)-4-[(3S)-1-(benzylsulfonyl)-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
    16183 CI2
    CHEMBL486954
    DB07557
    ZINC000003833953    		 3 C21 H32 O2 InChI=1S/C21H32O2/c1-13(2
    2)17-6-7-18-16-5-4-14-12-
    15(23)8-10-20(14,2)19(16)
    9-11-21(17,18)3/h14,16-19
    H,4-12H2,1-3H3/t14-,16+,1
    7-,18+,19+,20+,21-/m1/s1;
    XMRPGKVKISIQBV-XWOJZHJZSA-N    		 O=C(C)C2C1(CCC4C(C1CC2)CCC3CC(=O)CCC34C)
    C; CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4
    )C)C; CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H
    ]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C; CC
    (=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)
    CC[C@]4(C)[C@H]3CC[C@]12C; CC(=O)[CH]1CC
    [CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3CC[
    C]12C    		 (5BETA)-PREGNANE-3,20-DIONE
    16184 CI3
    ZINC000101510057    		 4 C23 H24 Cl N O4 InChI=1S/C23H24ClNO4/c24-
    19-9-7-17(8-10-19)14-23(2
    1(27)13-20(26)22(28)29)11
    -4-12-25(16-23)15-18-5-2-
    1-3-6-18/h1-3,5-10,13,26H
    ,4,11-12,14-16H2,(H,28,29
    )/b20-13-/t23-/m0/s1;
    KBXVCUKTDOSDRY-BXDIUNCMSA-N    		 OC(=O)C(O)=CC(=O)[C]1(CCCN(Cc2ccccc2)C1)
    Cc3ccc(Cl)cc3; c1ccc(cc1)CN2CCC[C@@](C2)
    (Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)O)\O; O=C
    (O)C(\O)=C\C(=O)C2(CCCN(Cc1ccccc1)C2)Cc3
    ccc(Cl)cc3; OC(=O)C(/O)=C/C(=O)[C@@]1(CC
    CN(Cc2ccccc2)C1)Cc3ccc(Cl)cc3; c1ccc(cc1
    )CN2CCCC(C2)(Cc3ccc(cc3)Cl)C(=O)C=C(C(=O
    )O)O    		 (2Z)-4-[(3S)-1-benzyl-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
    16185 CI4
    CHEMBL549886
    ZINC000043016855    		 1 C15 H11 Cl F N O3 InChI=1S/C15H11ClFNO3/c16
    -10-3-1-2-9(13(10)17)7-18
    -6-8-4-5-11(19)14(20)12(8
    )15(18)21/h1-5,19-20H,6-7
    H2;
    ICSLEKWAWMLPBS-UHFFFAOYSA-N    		 Oc1ccc2CN(Cc3cccc(Cl)c3F)C(=O)c2c1O; Clc
    1cccc(c1F)CN3C(=O)c2c(O)c(O)ccc2C3; c1cc
    (c(c(c1)Cl)F)CN2Cc3ccc(c(c3C2=O)O)O    		 2-(3-chloro-2-fluorobenzyl)-6,7-dihydroxy-2,3-dihydro-1H-isoindol-1-one;
    XZ-116
    16186 CI5
    CHEMBL5287330    		 1 C24 H24 N4 O3 InChI=1S/C24H24N4O3/c1-2-
    20(19-9-5-7-15-6-3-4-8-18
    (15)19)27-23(29)21-14-28(
    24(30)31-21)17-12-10-16(1
    1-13-17)22(25)26/h3-13,20
    -21H,2,14H2,1H3,(H3,25,26
    )(H,27,29)/t20-,21+/m0/s1;
    CZGQFMWYGXCTGQ-LEWJYISDSA-N    		 [H]/N=C(/c1ccc(cc1)N2C[C@@H](OC2=O)C(=O)
    N[C@@H](CC)c3cccc4c3cccc4)\N; CCC(c1cccc
    2c1cccc2)NC(=O)C3CN(C(=O)O3)c4ccc(cc4)C(
    =N)N; CC[CH](NC(=O)[CH]1CN(C(=O)O1)c2ccc
    (cc2)C(N)=N)c3cccc4ccccc34; CC[C@H](NC(=
    O)[C@H]1CN(C(=O)O1)c2ccc(cc2)C(N)=N)c3cc
    cc4ccccc34    		 (5~{R})-3-(4-carbamimidoylphenyl)-~{N}-[(1~{S})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide
    16187 CI7
    CHEMBL4871466
    ZINC000144207238    		 5 C19 H17 Br Cl N3 O3 S InChI=1S/C19H17BrClN3O3S/
    c1-28(26,27)23-18(25)11-4
    -14-12-24(17-9-5-15(20)6-
    10-17)22-19(14)13-2-7-16(
    21)8-3-13/h2-3,5-10,12H,4
    ,11H2,1H3,(H,23,25);
    HJRIVXBUFBERIX-UHFFFAOYSA-N    		 C[S](=O)(=O)NC(=O)CCc1cn(nc1c2ccc(Cl)cc2
    )c3ccc(Br)cc3; CS(=O)(=O)NC(=O)CCc1cn(nc
    1c2ccc(cc2)Cl)c3ccc(cc3)Br; CS(=O)(=O)NC
    (=O)CCc1cn(nc1c1ccc(Cl)cc1)c1ccc(Br)cc1    		 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(methanesulfonyl)propanamide
    16188 CI8 4 C29 H36 F2 N3 O7 S InChI=1S/C29H35F2N3O7S/c1
    -34(5-7-35,6-8-36)4-3-9-4
    1-24-12-22-25(13-23(24)40
    -2)42-26(33-22)17-32-28(3
    9)29(16-27(37)38)14-18-10
    -20(30)21(31)11-19(18)15-
    29/h10-13,35-36H,3-9,14-1
    7H2,1-2H3,(H-,32,37,38,39
    )/p+1;
    UAQCWVYDVQJIJQ-UHFFFAOYSA-O    		 COc1cc2sc(CNC(=O)C3(CC(O)=O)Cc4cc(F)c(F)
    cc4C3)nc2cc1OCCC[N+](C)(CCO)CCO; C[N+](C
    CCOc1cc2c(cc1OC)sc(n2)CNC(=O)C3(Cc4cc(c(
    cc4C3)F)F)CC(=O)O)(CCO)CCO    		 2-[2-[[5-[3-[bis(2-hydroxyethyl)-methyl-$l^{4}-azanyl]propoxy]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-5,6-bis(fluoranyl)-1,3-dihydroinden-2-yl]ethanoic acid
    16189 CI9 1 C29 H46 N8 O15 InChI=1S/C29H46N8O15/c38-
    26(39)7-6-24(28(42)43)32-
    29(44)31-23(27(40)41)3-1-
    2-9-35-18-20(33-34-35)19-
    52-16-15-51-14-13-50-12-1
    1-49-10-8-30-22-5-4-21(36
    (45)46)17-25(22)37(47)48/
    h4-5,17-18,23-24,30,45-48
    H,1-3,6-16,19H2,(H,38,39)
    (H,40,41)(H,42,43)(H2,31,
    32,44)/t23-,24-/m0/s1;
    OGVHLQGCHPCUQO-ZEQRLZLVSA-N    		 O=C(O)C(NC(=O)NC(C(=O)O)CCCCn1nnc(c1)COC
    COCCOCCOCCNc2ccc(N(O)O)cc2N(O)O)CCC(=O)O
    ; ON(O)c1ccc(NCCOCCOCCOCCOCc2cn(CCCC[CH]
    (NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)nn2)
    c(c1)N(O)O; c1cc(c(cc1N(O)O)N(O)O)NCCOCC
    OCCOCCOCc2cn(nn2)CCCC[C@@H](C(=O)O)NC(=O
    )N[C@@H](CCC(=O)O)C(=O)O; ON(O)c1ccc(NCC
    OCCOCCOCCOCc2cn(CCCC[C@H](NC(=O)N[C@@H](
    CCC(O)=O)C(O)=O)C(O)=O)nn2)c(c1)N(O)O; c
    1cc(c(cc1N(O)O)N(O)O)NCCOCCOCCOCCOCc2cn(
    nn2)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)
    O    		 N-({(1S)-5-[4-(13-{[2,4-BIS(DIHYDROXYAMINO)PHENYL]AMINO}-2,5,8,11-TETRAOXATRIDEC-1-YL)-1H-1,2,3-TRIAZOL-1-YL]-1-CARBOXYPENTYL}CARBAMOYL)-L-GLUTAMIC ACID
    16190 CIA
    CHEMBL779
    DB00820
    ZINC000003993855    		 3 C22 H19 N3 O4 InChI=1S/C22H19N3O4/c1-24
    -10-19(26)25-16(22(24)27)
    9-14-13-4-2-3-5-15(13)23-
    20(14)21(25)12-6-7-17-18(
    8-12)29-11-28-17/h2-8,16,
    21,23H,9-11H2,1H3/t16-,21
    -/m1/s1;
    WOXKDUGGOYFFRN-IIBYNOLFSA-N    		 CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3
    [C@H]2c5ccc6c(c5)OCO6; CN1CC(=O)N2[C@H](
    Cc3c([nH]c4ccccc34)[C@H]2c5ccc6OCOc6c5)C
    1=O; CN1CC(=O)N2C(C1=O)Cc3c4ccccc4[nH]c3
    C2c5ccc6c(c5)OCO6; CN1CC(=O)N2[CH](Cc3c(
    [nH]c4ccccc34)[CH]2c5ccc6OCOc6c5)C1=O; O
    =C1N(C)CC(=O)N6C1Cc3c2ccccc2nc3C6c4ccc5O
    COc5c4    		 6-BENZO[1,3]DIOXOL-5-YL-2-METHYL-2,3,6,7,12,12A-HEXAHYDRO-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOLE-1,4-DIONE;
    TADALAFIL;
    CIALIS
    16191 CIB
    CHEMBL304784
    DB07558
    ZINC000003826241    		 7 C20 H37 N3 O4 InChI=1S/C20H37N3O4/c1-7-
    8-9-16(12-24)22-19(26)18(
    11-14(4)5)23-20(27)17(10-
    13(2)3)21-15(6)25/h12-14,
    16-18H,7-11H2,1-6H3,(H,21
    ,25)(H,22,26)(H,23,27)/t1
    6-,17-,18-/m0/s1;
    FMYKJLXRRQTBOR-BZSNNMDCSA-N    		 CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)
    NC(=O)C; CCCC[CH](NC(=O)[CH](CC(C)C)NC(=
    O)[CH](CC(C)C)NC(C)=O)C=O; CCCC[C@H](NC(
    =O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)
    =O)C=O; CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)
    C)NC(=O)[C@H](CC(C)C)NC(=O)C; O=C(NC(C(=
    O)NC(C(=O)NC(C=O)CCCC)CC(C)C)CC(C)C)C    		 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-PENTYLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE;
    CALPAIN IHIBITOR I
    16192 CIC
    ZINC000195757948    		 1 C27 H44 N7 O21 P3 S InChI=1S/C27H44N7O21P3S/c
    1-26(2,20(39)23(40)30-5-3
    -15(35)29-6-8-59-7-4-27(4
    3,25(41)42)9-16(36)37)11-
    52-58(49,50)55-57(47,48)5
    1-10-14-19(54-56(44,45)46
    )18(38)24(53-14)34-13-33-
    17-21(28)31-12-32-22(17)3
    4/h12-14,18-20,24,38-39,4
    3H,3-11H2,1-2H3,(H,29,35)
    (H,30,40)(H,36,37)(H,41,4
    2)(H,47,48)(H,49,50)(H2,2
    8,31,32)(H2,44,45,46)/t14
    -,18-,19-,20+,24-,27-/m1/
    s1;
    VPFUWJMPUQBRCJ-QVYRMQCDSA-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
    )NCCSCCC(CC(=O)O)(C(=O)O)O)O; O=C(O)C(O)
    (CC(=O)O)CCSCCNC(=O)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)NCCSCC[C@@](CC(=O)O)(C(=O)O)O)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)n2
    cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCC
    SCC[C@@](O)(CC(O)=O)C(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)NCCC(=O)NCCSCC[C](O)(CC(O)=O)C(O)=O    		 CITRYL-THIOETHER-COENZYME *A
    16193 CID
    CHEMBL458603
    ZINC000008781897    		 1 C19 H12 Cl3 N3 O S InChI=1S/C19H12Cl3N3OS/c2
    0-14-4-2-13(3-5-14)18-17(
    25-7-8-27-19(25)24-18)10-
    23-26-11-12-1-6-15(21)16(
    22)9-12/h1-10H,11H2/b23-1
    0+;
    ZQWBOKJVVYNKTL-AUEPDCJTSA-N    		 c1cc(ccc1c2c(n3ccsc3n2)\C=N\OCc4ccc(c(c4
    )Cl)Cl)Cl; Clc1ccc(cc1Cl)CO\N=C\c3n4ccsc
    4nc3c2ccc(Cl)cc2; Clc1ccc(cc1)c2nc3sccn3
    c2C=NOCc4ccc(Cl)c(Cl)c4; Clc1ccc(cc1)c2n
    c3sccn3c2/C=N/OCc4ccc(Cl)c(Cl)c4; c1cc(c
    cc1c2c(n3ccsc3n2)C=NOCc4ccc(c(c4)Cl)Cl)C
    l    		 6-(4-CHLOROPHENYL)IMIDAZO[2,1-B][1,3]THIAZOLE-5-CARBALDEHYDE O-(3,4-DICHLOROBENZYL)OXIME
    16194 CIE
    CHEMBL1231791
    ZINC000000900590    		 16 C15 H15 Cl N4 O6 S InChI=1S/C15H15ClN4O6S/c1
    -3-26-13(21)9-6-4-5-7-10(
    9)27(23,24)20-15(22)19-14
    -17-11(16)8-12(18-14)25-2
    /h4-8H,3H2,1-2H3,(H2,17,1
    8,19,20,22);
    NSWAMPCUPHPTTC-UHFFFAOYSA-N    		 CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(
    n2)Cl)OC; CCOC(=O)c1ccccc1[S](=O)(=O)NC(
    =O)Nc2nc(Cl)cc(OC)n2; O=C(Nc1nc(OC)cc(Cl
    )n1)NS(=O)(=O)c2ccccc2C(=O)OCC    		 2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMIDINYL)AMINO]CARBONYL]AMINO]SULFONYL]BENZOIC ACID ETHYL ESTER;
    CHLORIMURON ETHYL
    16195 CIF 3 C33 H32 N6 O5 InChI=1S/C33H32N6O5/c1-20
    -16-24(9-10-26(20)38-32-3
    5-15-12-27(39-32)22-7-5-1
    4-34-19-22)36-29(41)21-6-
    4-8-23(17-21)37-30(42)25-
    18-33(2,31(43)44-3)13-11-
    28(25)40/h4-10,12,14-17,1
    9,25H,11,13,18H2,1-3H3,(H
    ,36,41)(H,37,42)(H,35,38,
    39)/t25-,33+/m0/s1;
    LOKFZRXMKAWKTK-OGVWKLGRSA-N    		 Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cc
    cc(c4)NC(=O)C5CC(CCC5=O)(C)C(=O)OC; Cc1c
    c(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cccc(c
    4)NC(=O)[C@H]5C[C@](CCC5=O)(C)C(=O)OC; C
    OC(=O)[C@]1(C)CCC(=O)[C@H](C1)C(=O)Nc2cc
    cc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(
    C)c3; COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)
    Nc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccn
    c5)c(C)c3    		 methyl (1R,3S)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
    16196 CIG
    CHEMBL191632
    DB02297
    ZINC000001101988    		 1 C4 H4 Cl N3 InChI=1S/C4H4ClN3/c5-3-1-
    7-2-4(6)8-3/h1-2H,(H2,6,8
    );
    JTPXVCKCLBROOJ-UHFFFAOYSA-N    		 c1c(nc(cn1)Cl)N; Nc1cncc(Cl)n1; Clc1nc(N
    )cnc1    		 2-AMINO-6-CHLOROPYRAZINE
    16197 CIH
    CHEMBL484780
    DB07559
    ZINC000100035641    		 1 C17 H12 Cl2 N2 O2 InChI=1S/C17H12Cl2N2O2/c1
    -10(22)14(9-20)17(23)21-1
    1-6-7-13(16(19)8-11)12-4-
    2-3-5-15(12)18/h2-8,22H,1
    H3,(H,21,23)/b14-10-;
    DDSLONVJHZPSBB-UVTDQMKNSA-N    		 CC(=C(C#N)C(=O)Nc1ccc(c(c1)Cl)c2ccccc2Cl
    )O; CC(O)=C(C#N)C(=O)Nc1ccc(c(Cl)c1)c2cc
    ccc2Cl; Clc2cc(ccc2c1c(Cl)cccc1)NC(=O)C(
    /C#N)=C(\O)C; C/C(=C(\C#N)/C(=O)Nc1ccc(c
    (c1)Cl)c2ccccc2Cl)/O; C/C(O)=C(C#N)/C(=O
    )Nc1ccc(c(Cl)c1)c2ccccc2Cl    		 (2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide
    16198 CII
    DB07560
    ZINC000000248322    		 1 C17 H25 N3 O2 InChI=1S/C17H25N3O2/c1-12
    (2)15(17(22)19-14-8-10-18
    -11-9-14)20-16(21)13-6-4-
    3-5-7-13/h8-13,15H,3-7H2,
    1-2H3,(H,20,21)(H,18,19,2
    2)/t15-/m0/s1;
    VYLDPSVXLWTIAJ-HNNXBMFYSA-N    		 CC(C)C(C(=O)Nc1ccncc1)NC(=O)C2CCCCC2; CC
    (C)[C@@H](C(=O)Nc1ccncc1)NC(=O)C2CCCCC2;
    CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)Nc2ccncc
    2; O=C(Nc1ccncc1)C(NC(=O)C2CCCCC2)C(C)C;
    CC(C)[CH](NC(=O)C1CCCCC1)C(=O)Nc2ccncc2    		 N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide
    16199 CIJ
    CHEMBL559284
    ZINC000042922561    		 1 C15 H9 Cl F N O4 InChI=1S/C15H9ClFNO4/c16-
    9-5-7(1-3-10(9)17)6-18-14
    (21)8-2-4-11(19)13(20)12(
    8)15(18)22/h1-5,19-20H,6H
    2;
    RZMMKEUISXPWCN-UHFFFAOYSA-N    		 Oc1ccc2C(=O)N(Cc3ccc(F)c(Cl)c3)C(=O)c2c1
    O; Fc1ccc(cc1Cl)CN3C(=O)c2ccc(O)c(O)c2C3
    =O; c1cc(c(cc1CN2C(=O)c3ccc(c(c3C2=O)O)O
    )Cl)F    		 2-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione
    16200 CIL 2 C16 H26 N2 O5 S InChI=1S/C16H26N2O5S/c1-1
    6(2)8-10(16)13(19)18-12(1
    5(22)23)6-4-3-5-7-24-9-11
    (17)14(20)21/h6,10-11H,3-
    5,7-9,17H2,1-2H3,(H,18,19
    )(H,20,21)(H,22,23)/b12-6
    -/t10-,11?/m1/s1;
    DHSUYTOATWAVLW-MSSAFCDDSA-N    		 CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)O
    )C; CC1(C[C@@H]1C(=O)N/C(=C\CCCCSCC(C(=O
    )O)N)/C(=O)O)C; O=C(N\C(=C/CCCCSCC(C(=O)
    O)N)C(=O)O)C1CC1(C)C; CC1(C)C[CH]1C(=O)N
    C(=CCCCCSCC(N)C(O)=O)C(O)=O; CC1(C)C[C@@
    H]1C(=O)N\C(=C/CCCCSCC(N)C(O)=O)C(O)=O    		 CILASTATIN
    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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