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

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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    23401
    EDV
    ZINC000038978815    		 2 C12 H14 N2 O5 InChI=1S/C12H14N2O5/c1-3-
    7-4-14(12(18)13-10(7)17)1
    1-6(2)9(16)8(5-15)19-11/h
    1,4,6,8-9,11,15-16H,5H2,2
    H3,(H,13,17,18)/t6-,8+,9-
    ,11+/m0/s1;
    HBALXYGFMJGYHQ-GTQWGBSQSA-N    		 CC1C(C(OC1N2C=C(C(=O)NC2=O)C#C)CO)O; C[C
    @H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O
    )C#C)CO)O; O=C1NC(=O)N(C=C1C#C)C2OC(C(O)
    C2C)CO; C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1
    N2C=C(C#C)C(=O)NC2=O; C[CH]1[CH](O)[CH](
    CO)O[CH]1N2C=C(C#C)C(=O)NC2=O    		 1-(2-deoxy-2-methyl-beta-D-arabinofuranosyl)-5-ethynylpyrimidine-2,4(1H,3H)-dione;
    (2'S)-2'-DEOXY-2'-METHYL-5-ETHYNYLURIDINE
    23402
    EDX
    ZINC000031829399    		 0 C15 H22 N4 O4 InChI=1S/C15H22N4O4/c16-1
    4(17)18-9-5-4-8-12(13(20)
    21)19-15(22)23-10-11-6-2-
    1-3-7-11/h1-3,6-7,12H,4-5
    ,8-10H2,(H,19,22)(H,20,21
    )(H4,16,17,18)/t12-/m0/s1;
    KTPKIMJAZDFELN-LBPRGKRZSA-N    		 c1ccc(cc1)COC(=O)NC(CCCCNC(=N)N)C(=O)O;
    [H]/N=C(/N)\NCCCC[C@@H](C(=O)O)NC(=O)OCc
    1ccccc1; NC(=N)NCCCC[C@H](NC(=O)OCc1cccc
    c1)C(O)=O; NC(=N)NCCCC[CH](NC(=O)OCc1ccc
    cc1)C(O)=O    		 (2~{S})-6-carbamimidamido-2-(phenylmethoxycarbonylamino)hexanoic acid
    23403
    EDZ
    ZINC000584905539    		 1 C11 H12 N4 O2 S InChI=1S/C11H12N4O2S/c16-
    6-5-8-3-1-2-4-9(8)13-11(1
    7)14-10-7-12-15-18-10/h1-
    4,7,16H,5-6H2,(H2,13,14,1
    7);
    DJQZHXFMOOHESI-UHFFFAOYSA-N    		 c1ccc(c(c1)CCO)NC(=O)Nc2cnns2; c1ccc(c(c
    1)CCO)NC(Nc2cnns2)=O; OCCc1ccccc1NC(=O)N
    c2snnc2    		 1-[2-(2-hydroxyethyl)phenyl]-3-(1,2,3-thiadiazol-5-yl)urea
    23404
    EE0
    CHEMBL1916081
    ZINC000000391822    		 0 C5 H11 N O2 InChI=1S/C5H11NO2/c1-2-3-
    4(6)5(7)8/h4H,2-3,6H2,1H3
    ,(H,7,8)/t4-/m1/s1;
    SNDPXSYFESPGGJ-SCSAIBSYSA-N    		 CCC[C@@H](N)C(O)=O; CCC[CH](N)C(O)=O; CC
    C[C@H](C(=O)O)N; CCCC(C(=O)O)N    		 (2~{R})-2-azanylpentanoic acid
    23405
    EE1    		 9 C26 H34 N7 O22 P3 InChI=1S/C26H34N7O22P3/c2
    7-21-15-23(30-7-29-21)33(
    8-31-15)25-20(54-56(43,44
    )45)18(38)13(53-25)6-51-5
    8(48,49)55-57(46,47)50-5-
    12-17(37)19(39)24(52-12)3
    2-2-1-9(11(4-32)22(28)40)
    10(3-14(34)35)16(36)26(41
    )42/h1-2,4,7-10,12-13,17-
    20,24-25,37-39H,3,5-6H2,(
    H2,28,40)(H,34,35)(H,41,4
    2)(H,46,47)(H,48,49)(H2,2
    7,29,30)(H2,43,44,45)/t9-
    ,10-,12+,13+,17+,18+,19+,
    20+,24+,25+/m0/s1;
    WSGZIHXYYXDDDT-PJNAXEGASA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC4C(C(C(O4)N5C=CC(C(=C5)C(=O)N
    )C(CC(=O)O)C(=O)C(=O)O)O)O)O)OP(=O)(O)O)
    N; NC(=O)C1=CN(C=C[C@H]1[C@H](CC(O)=O)C(
    =O)C(O)=O)[C@@H]2O[C@H](CO[P](O)(=O)O[P]
    (O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O
    )[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H
    ]2O; 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]([C@@H](O4)N5C=C[C@H](C(=C5)C
    (=O)N)[C@H](CC(=O)O)C(=O)C(=O)O)O)O)O)OP
    (=O)(O)O)N; NC(=O)C1=CN(C=C[CH]1[CH](CC(
    O)=O)C(=O)C(O)=O)[CH]2O[CH](CO[P](O)(=O)
    O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=
    O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O    		 (3~{S})-3-[(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4~{H}-pyridin-4-yl]-2-oxidanylidene-pentanedioic acid;
    NADPH with ketoglutarate adduct
    23406
    EE2
    ZINC000095920885    		 4 C22 H20 O7 InChI=1S/C22H20O7/c23-17-
    10-12-3-1-2-4-15(12)16(17
    )9-13-5-7-18-21(20(13)22(
    26)27)28-11-14(29-18)6-8-
    19(24)25/h1-5,7,9,14,17,2
    3H,6,8,10-11H2,(H,24,25)(
    H,26,27)/b16-9+/t14-,17+/
    m1/s1;
    MFTKMGJMWGIHJP-HJKFZPBFSA-N    		 c1ccc\2c(c1)C[C@@H](/C2=C/c3ccc4c(c3C(=O
    )O)OC[C@H](O4)CCC(=O)O)O; O[C@H]1Cc2cccc
    c2\C1=C/c3ccc4O[C@H](CCC(O)=O)COc4c3C(O)
    =O; O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)/C=C
    4\c3ccccc3CC4O; c1ccc2c(c1)CC(C2=Cc3ccc4
    c(c3C(=O)O)OCC(O4)CCC(=O)O)O; O[CH]1Cc2c
    cccc2C1=Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)
    =O    		 (2R)-2-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2S)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    23407
    EE3    		 0 C10 H15 N3 O4 InChI=1S/C10H15N3O4/c11-7
    (10(15)16)3-1-2-4-13-9(14
    )8-5-12-6-17-8/h5-7H,1-4,
    11H2,(H,13,14)(H,15,16)/t
    7-/m0/s1;
    OXEFIYHXARXMRR-ZETCQYMHSA-N    		 N[CH](CCCCNC(=O)c1ocnc1)C(O)=O; c1c(ocn1
    )C(=O)NCCCCC(C(=O)O)N; N[C@@H](CCCCNC(=O
    )c1ocnc1)C(O)=O; c1c(ocn1)C(=O)NCCCC[C@@
    H](C(=O)O)N    		 (2~{S})-2-azanyl-6-(1,3-oxazol-5-ylcarbonylamino)hexanoic acid
    23408
    EE4    		 2 C30 H30 F N5 O5 InChI=1S/C30H30FN5O5/c1-3
    -12-41-24-10-11-25(40-2)2
    7(31)26(24)28(37)17-4-6-1
    8(7-5-17)29(38)34-22-15-3
    2-16-23(22)35-30(39)19-8-
    9-21-20(13-19)14-33-36-21
    /h4-11,13-14,22-23,32H,3,
    12,15-16H2,1-2H3,(H,33,36
    )(H,34,38)(H,35,39)/t22-,
    23-/m1/s1;
    AYXNTJKOINXKAJ-DHIUTWEWSA-N    		 CCCOc1ccc(c(c1C(=O)c2ccc(cc2)C(=O)N[C@@H
    ]3CNC[C@H]3NC(=O)c4ccc5c(c4)cn[nH]5)F)OC
    ; CCCOc1ccc(OC)c(F)c1C(=O)c2ccc(cc2)C(=O
    )N[C@@H]3CNC[C@H]3NC(=O)c4ccc5[nH]ncc5c4
    ; c5c(C(c1c(OCCC)ccc(c1F)OC)=O)ccc(C(=O)
    NC2C(CNC2)NC(=O)c3cc4c(cc3)nnc4)c5; CCCO
    c1ccc(OC)c(F)c1C(=O)c2ccc(cc2)C(=O)N[CH]
    3CNC[CH]3NC(=O)c4ccc5[nH]ncc5c4; CCCOc1c
    cc(c(c1C(=O)c2ccc(cc2)C(=O)NC3CNCC3NC(=O
    )c4ccc5c(c4)cn[nH]5)F)OC    		 N-[(3R,4R)-4-{[4-(2-fluoro-3-methoxy-6-propoxybenzene-1-carbonyl)benzene-1-carbonyl]amino}pyrrolidin-3-yl]-1H-indazole-5-carboxamide
    23409
    EE5
    CHEMBL5207717    		 2 C20 H16 N2 O3 S InChI=1S/C20H16N2O3S/c1-3
    -4-13-7-10-16-18(12(13)2)
    21-17(22-19(16)23)11-26-1
    5-8-5-14(6-9-15)20(24)25/
    h5-10H,11H2,1-2H3,(H,24,2
    5)(H,21,22,23);
    RMIJZTKTCJJVSA-UHFFFAOYSA-N    		 CC#Cc1ccc2C(=O)NC(=Nc2c1C)CSc3ccc(cc3)C(
    O)=O; CC#Cc1ccc2c(c1C)N=C(NC2=O)CSc3ccc(
    cc3)C(=O)O    		 4-[(8-methyl-4-oxidanylidene-7-prop-1-ynyl-3~{H}-quinazolin-2-yl)methylsulfanyl]benzoic acid
    23410
    EE6    		 2 C27 H28 O5 InChI=1S/C27H28O5/c1-16(2
    )5-8-19-13-18(7-11-22(19)
    28)14-24-26(30)25(27(31)3
    2-24)21-10-12-23(29)20(15
    -21)9-6-17(3)4/h5-7,10-15
    ,28-30H,8-9H2,1-4H3;
    LFDYHAWYVIBCDT-UHFFFAOYSA-N    		 CC(=CCc1cc(ccc1O)C=C2C(=C(C(=O)O2)c3ccc(
    c(c3)CC=C(C)C)O)O)C; CC(C)=CCc1cc(ccc1O)
    \C=C/2OC(=O)C(=C/2O)c3ccc(O)c(CC=C(C)C)c
    3; CC(C)=CCc1cc(ccc1O)C=C2OC(=O)C(=C2O)c
    3ccc(O)c(CC=C(C)C)c3    		 3-[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]-5-[[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]methylidene]-4-oxidanyl-furan-2-one
    23411
    EE7
    CHEMBL4211318    		 1 C32 H36 F4 N8 O S InChI=1S/C32H36F4N8OS/c1-
    21-22(2-3-28-26(21)14-24(
    18-37)44(28)13-10-41-8-11
    -43(12-9-41)29(45)17-33)1
    9-42-6-4-23(5-7-42)40-30-
    27-15-25(16-32(34,35)36)4
    6-31(27)39-20-38-30/h2-3,
    14-15,20,23H,4-13,16-17,1
    9H2,1H3,(H,38,39,40);
    LEXHBKLOMBAPDX-UHFFFAOYSA-N    		 Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc3
    4)ccc5n(CCN6CCN(CC6)C(=O)CF)c(cc15)C#N;
    Cc1c(ccc2c1cc(n2CCN3CCN(CC3)C(=O)CF)C#N)
    CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F; c5
    6c(c(NC1CCN(CC1)Cc2ccc3c(c2C)cc(n3CCN4CC
    N(CC4)C(=O)CF)C#N)ncn5)cc(s6)CC(F)(F)F    		 1-{2-[4-(fluoroacetyl)piperazin-1-yl]ethyl}-4-methyl-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
    23412
    EE8
    CHEMBL4166708    		 2 C10 H12 Cl N O2 InChI=1S/C10H12ClNO2/c1-3
    -14-10-5-4-8(6-9(10)11)12
    -7(2)13/h4-6H,3H2,1-2H3,(
    H,12,13);
    ORFOTXJLULZKSJ-UHFFFAOYSA-N    		 CCOc1ccc(cc1Cl)NC(=O)C; CCOc1ccc(NC(C)=O
    )cc1Cl    		 ~{N}-(3-chloranyl-4-ethoxy-phenyl)ethanamide
    23413
    EE9
    CHEMBL4742169    		 1 C26 H26 N6 O InChI=1S/C26H26N6O/c1-16(
    2)32-17(3)25(33)31(4)23-1
    0-9-19(13-24(23)32)29-26-
    28-12-11-22(30-26)21-15-2
    7-14-18-7-5-6-8-20(18)21/
    h5-17H,1-4H3,(H,28,29,30)
    /t17-/m1/s1;
    SBOSVLRBKPEZMQ-QGZVFWFLSA-N    		 CC1C(=O)N(c2ccc(cc2N1C(C)C)Nc3nccc(n3)c4
    cncc5c4cccc5)C; CC(C)N1[C@H](C)C(=O)N(C)
    c2ccc(Nc3nccc(n3)c4cncc5ccccc45)cc12; CC
    (C)N1[CH](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4
    cncc5ccccc45)cc12; C[C@@H]1C(=O)N(c2ccc(
    cc2N1C(C)C)Nc3nccc(n3)c4cncc5c4cccc5)C    		 (3~{R})-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one
    23414
    EEA
    CHEMBL1232487
    ZINC000058661305    		 1 C28 H29 Cl N4 O8 InChI=1S/C28H29ClN4O8/c29
    -19-3-1-2-18(14-19)16-4-6
    -17(7-5-16)23-15-20(41-33
    -23)8-11-24(34)31-22(10-1
    3-26(37)38)28(40)32-21(27
    (30)39)9-12-25(35)36/h1-7
    ,14-15,21-22H,8-13H2,(H2,
    30,39)(H,31,34)(H,32,40)(
    H,35,36)(H,37,38)/t21-,22
    -/m0/s1;
    KOVQMCGGWATESY-VXKWHMMOSA-N    		 NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=
    O)NC(=O)CCc1onc(c1)c2ccc(cc2)c3cccc(Cl)c
    3; NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)
    =O)NC(=O)CCc1onc(c1)c2ccc(cc2)c3cccc(Cl)
    c3; O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)CCc3o
    nc(c2ccc(c1cccc(Cl)c1)cc2)c3)CCC(=O)O; c
    1cc(cc(c1)Cl)c2ccc(cc2)c3cc(on3)CCC(=O)N
    C(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N; c1cc
    (cc(c1)Cl)c2ccc(cc2)c3cc(on3)CCC(=O)N[C@
    @H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)
    N    		 N-{3-[3-(3'-chlorobiphenyl-4-yl)isoxazol-5-yl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamyl-amide
    23415
    EEB
    ZINC000038377582    		 1 C21 H33 N3 O19 P2 InChI=1S/C21H33N3O19P2/c1
    -3-9(19(31)32)39-17-13(22
    -8(2)26)20(41-10(6-25)15(
    17)29)42-45(36,37)43-44(3
    4,35)38-7-11-14(28)16(30)
    18(40-11)24-5-4-12(27)23-
    21(24)33/h4-5,9-11,13-18,
    20,25,28-30H,3,6-7H2,1-2H
    3,(H,22,26)(H,31,32)(H,34
    ,35)(H,36,37)(H,23,27,33)
    /t9-,10-,11-,13-,14-,15-,
    16-,17-,18-,20-/m1/s1;
    DFCARJAECCPPGB-LHYXAPFASA-N    		 CC[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H]
    (O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]
    ([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]
    1NC(C)=O)C(O)=O; O=P(OC1OC(C(O)C(OC(C(=O
    )O)CC)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2
    C=CC(=O)NC2=O)C(O)C3O; CCC(C(=O)O)O[C@@H
    ]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O[P@@](
    =O)(O)O[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([
    C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C; CC
    [CH](O[CH]1[CH](O)[CH](CO)O[CH](O[P](O)(
    =O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O
    )N3C=CC(=O)NC3=O)[CH]1NC(C)=O)C(O)=O; CC
    C(C(=O)O)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O
    )(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(
    =O)C    		 URIDINE-DIPHOSPHATE-3(N-ACETYLGLUCOSAMINYL)BUTYRIC ACID
    23416
    EEC
    CHEMBL1232489
    ZINC000058660930    		 1 C22 H26 N4 O8 InChI=1S/C22H26N4O8/c23-2
    1(32)15(7-10-19(28)29)25-
    22(33)16(8-11-20(30)31)24
    -18(27)9-6-14-12-17(26-34
    -14)13-4-2-1-3-5-13/h1-5,
    12,15-16H,6-11H2,(H2,23,3
    2)(H,24,27)(H,25,33)(H,28
    ,29)(H,30,31)/t15-,16-/m0
    /s1;
    LIIRZRQVACDFBI-HOTGVXAUSA-N    		 NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=
    O)NC(=O)CCc1onc(c1)c2ccccc2; O=C(O)CCC(C
    (=O)N)NC(=O)C(NC(=O)CCc2onc(c1ccccc1)c2)
    CCC(=O)O; NC(=O)[CH](CCC(O)=O)NC(=O)[CH]
    (CCC(O)=O)NC(=O)CCc1onc(c1)c2ccccc2; c1c
    cc(cc1)c2cc(on2)CCC(=O)NC(CCC(=O)O)C(=O)
    NC(CCC(=O)O)C(=O)N; c1ccc(cc1)c2cc(on2)C
    CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(
    =O)O)C(=O)N    		 N-[3-(3-phenylisoxazol-5-yl)propanoyl]-L-alpha-glutamyl-L-alpha-glutamyl-amide
    23417
    EED
    DB07707
    ZINC000013610524    		 2 C20 H28 O3 InChI=1S/C20H28O3/c1-20-1
    0-13(11-23-2)19-15-6-4-14
    (21)9-12(15)3-5-16(19)17(
    20)7-8-18(20)22/h4,6,9,13
    ,16-19,21-22H,3,5,7-8,10-
    11H2,1-2H3/t13-,16+,17+,1
    8+,19-,20+/m1/s1;
    LEOPSILMAOYZBO-IUTAEKPZSA-N    		 C[C@]12C[C@@H]([C@@H]3c4ccc(cc4CC[C@H]3[
    C@@H]1CC[C@@H]2O)O)COC; COC[C@H]1C[C@]2(
    C)[C@@H](O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[
    C@@H]13; Oc1cc4c(cc1)C3C(CC2(C(CCC2O)C3C
    C4)C)COC; CC12CC(C3c4ccc(cc4CCC3C1CCC2O)
    O)COC; COC[CH]1C[C]2(C)[CH](O)CC[CH]2[CH
    ]3CCc4cc(O)ccc4[CH]13    		 (9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHYL)ESTRA-1(10),2,4-TRIENE-3,17-DIOL
    23418
    EEE
    CHEMBL14152
    ZINC000000895412    		 17 C4 H8 O2 InChI=1S/C4H8O2/c1-3-6-4(
    2)5/h3H2,1-2H3;
    XEKOWRVHYACXOJ-UHFFFAOYSA-N    		 O=C(OCC)C; CCOC(C)=O; CCOC(=O)C ETHYL ACETATE
    23419
    EEF
    ZINC000058649892    		 1 C25 H29 N3 O7 InChI=1S/C25H29N3O7/c26-2
    4(34)19(11-14-22(30)31)28
    -25(35)20(12-15-23(32)33)
    27-21(29)13-8-16-6-9-18(1
    0-7-16)17-4-2-1-3-5-17/h1
    -7,9-10,19-20H,8,11-15H2,
    (H2,26,34)(H,27,29)(H,28,
    35)(H,30,31)(H,32,33)/t19
    -,20-/m0/s1;
    KGICPKKIUBLFER-PMACEKPBSA-N    		 NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=
    O)NC(=O)CCc1ccc(cc1)c2ccccc2; c1ccc(cc1)
    c2ccc(cc2)CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC
    (=O)O)C(=O)N; NC(=O)[CH](CCC(O)=O)NC(=O)
    [CH](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2ccccc2
    ; c1ccc(cc1)c2ccc(cc2)CCC(=O)N[C@@H](CCC
    (=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N; C(C(
    NC(CCC(O)=O)C(=O)NC(CCC(O)=O)C(N)=O)=O)C
    c2ccc(c1ccccc1)cc2    		 N-(3-biphenyl-4-ylpropanoyl)-L-alpha-glutamyl-L-alpha-glutamyl-amide
    23420
    EEG
    CHEMBL1232492
    ZINC000058661306    		 2 C29 H31 N3 O7 S InChI=1S/C29H31N3O7S/c30-
    28(38)22(11-14-26(34)35)3
    2-29(39)23(12-15-27(36)37
    )31-25(33)13-8-18-6-9-20(
    10-7-18)24-16-21(17-40-24
    )19-4-2-1-3-5-19/h1-7,9-1
    0,16-17,22-23H,8,11-15H2,
    (H2,30,38)(H,31,33)(H,32,
    39)(H,34,35)(H,36,37)/t22
    -,23-/m0/s1;
    MMIHYNVQXYWTFM-GOTSBHOMSA-N    		 c1ccc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)N[C@
    @H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)
    N; c1ccc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)N
    C(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N; NC(=
    O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC
    (=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3; O=C(O
    )CCC(C(=O)N)NC(=O)C(NC(=O)CCc3ccc(c2scc(
    c1ccccc1)c2)cc3)CCC(=O)O; NC(=O)[CH](CCC
    (O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)CCc1ccc(
    cc1)c2scc(c2)c3ccccc3    		 N-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamyl-amide
    23421
    EEH    		 2 C33 H40 N4 O4 S InChI=1S/C33H40N4O4S/c1-2
    2-26-10-6-7-11-28(26)42-2
    9(22)20-30(38)35-25-14-12
    -24(13-15-25)19-32(40)37-
    17-16-36(21-31(39)34-2)33
    (41)27(37)18-23-8-4-3-5-9
    -23/h3-11,24-25,27H,12-21
    H2,1-2H3,(H,34,39)(H,35,3
    8)/t24-,25+,27-/m0/s1;
    OQRVFGJGKMZWJF-WEWMWRJBSA-N    		 Cc1c2ccccc2sc1CC(=O)NC3CCC(CC3)CC(=O)N4C
    CN(C(=O)[C@@H]4Cc5ccccc5)CC(=O)NC; CNC(=
    O)CN1CCN([C@@H](Cc2ccccc2)C1=O)C(=O)C[C@
    @H]3CC[C@@H](CC3)NC(=O)Cc4sc5ccccc5c4C;
    CNC(=O)CN1CCN([CH](Cc2ccccc2)C1=O)C(=O)C
    [CH]3CC[CH](CC3)NC(=O)Cc4sc5ccccc5c4C; C
    c1c2ccccc2sc1CC(=O)NC3CCC(CC3)CC(=O)N4CC
    N(C(=O)C4Cc5ccccc5)CC(=O)NC    		 N-[4-[2-[(2S)-4-[2-(methylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-2-(phenylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl]cyclohexyl]-2-(3-methyl-1-benzothiophen-2-yl)ethanamide
    23422
    EEI
    CHEMBL3700112
    ZINC000113421716    		 2 C19 H19 N5 S InChI=1S/C19H19N5S/c1-13-
    9-14(2)24-10-16(21-18(24)
    20-13)12-25-19-22-17(11-2
    3(19)3)15-7-5-4-6-8-15/h4
    -11H,12H2,1-3H3;
    PHRXKMLPVHCGBS-UHFFFAOYSA-N    		 Cn1cc(nc1SCc2cn3c(C)cc(C)nc3n2)c4ccccc4;
    Cc1cc(n2cc(nc2n1)CSc3nc(cn3C)c4ccccc4)C    		 5,7-dimethyl-2-[(1-methyl-4-phenyl-imidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
    23423
    EEJ    		 1 C31 H31 Cl2 N9 O4 InChI=1S/C31H31Cl2N9O4/c1
    -19(43)41-13-3-4-20(17-41
    )14-26(36-29(44)12-7-22-1
    5-23(32)8-11-28(22)42-18-
    34-39-40-42)27-16-25(30(3
    3)38-37-27)21-5-9-24(10-6
    -21)35-31(45)46-2/h5-12,1
    5-16,18,20,26H,3-4,13-14,
    17H2,1-2H3,(H,35,45)(H,36
    ,44)/b12-7+/t20-,26+/m1/s
    1;
    QCCGVMDYTWPPFU-BONIYOLGSA-N    		 c1cc(ccc1c5cc(C(NC(\C=C\c2c(ccc(c2)Cl)n3
    cnnn3)=O)CC4CCCN(C4)C(=O)C)nnc5Cl)NC(OC)
    =O; COC(=O)Nc1ccc(cc1)c2cc(nnc2Cl)[C@H](
    C[C@H]3CCCN(C3)C(C)=O)NC(=O)/C=C/c4cc(Cl
    )ccc4n5cnnn5; COC(=O)Nc1ccc(cc1)c2cc(nnc
    2Cl)[CH](C[CH]3CCCN(C3)C(C)=O)NC(=O)C=Cc
    4cc(Cl)ccc4n5cnnn5; CC(=O)N1CCCC(C1)CC(c
    2cc(c(nn2)Cl)c3ccc(cc3)NC(=O)OC)NC(=O)C=
    Cc4cc(ccc4n5cnnn5)Cl; CC(=O)N1CCC[C@@H](
    C1)C[C@@H](c2cc(c(nn2)Cl)c3ccc(cc3)NC(=O
    )OC)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl    		 methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate
    23424
    EEK    		 1 C9 H8 Cl2 N2 O3 InChI=1S/C9H8Cl2N2O3/c10-
    6-2-1-5(3-7(6)11)12-8(14)
    4-9(15)13-16/h1-3,16H,4H2
    ,(H,12,14)(H,13,15);
    ZGACHNBRFOETSO-UHFFFAOYSA-N    		 c1cc(c(cc1NC(=O)CC(=O)NO)Cl)Cl; ONC(=O)C
    C(=O)Nc1ccc(Cl)c(Cl)c1    		 ~{N}-(3,4-dichlorophenyl)-~{N}'-oxidanyl-propanediamide
    23425
    EEL
    CHEMBL4784122    		 1 C9 H15 N O3 S2 InChI=1S/C9H15NO3S2/c11-8
    (6(4-14)5-15)10-3-1-2-7(1
    0)9(12)13/h6-7,14-15H,1-5
    H2,(H,12,13)/t7-/m1/s1;
    CTDDWEHVCFADKZ-SSDOTTSWSA-N    		 C1CC(N(C1)C(=O)C(CS)CS)C(=O)O; OC(=O)[C@
    H]1CCCN1C(=O)C(CS)CS; C1C[C@@H](N(C1)C(=
    O)C(CS)CS)C(=O)O; OC(=O)[CH]1CCCN1C(=O)C
    (CS)CS    		 (2R)-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
    23426
    EEM    		 11 C15 H23 N6 O5 Se InChI=1S/C15H22N6O5Se/c1-
    27(3-2-7(16)15(24)25)4-8-
    10(22)11(23)14(26-8)21-6-
    20-9-12(17)18-5-19-13(9)2
    1/h5-8,10-11,14,22-23H,2-
    4,16H2,1H3,(H2-,17,18,19,
    24,25)/p+1/t7-,8+,10+,11+
    ,14+,27-/m0/s1;
    GGJFWMOVUFBSIN-FCKMPRQPSA-O    		 C[Se+](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](
    O)[CH]1O)n2cnc3c(N)ncnc23; C[Se@@+](CC[C
    @H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H
    ]1O)n2cnc3c(N)ncnc23; C[Se+](CCC(C(=O)O)
    N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O; C[Se@@
    +](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]
    ([C@@H](O1)n2cnc3c2ncnc3N)O)O; O=C(O)C(N
    )CC[Se+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3
    O    		 [(3S)-3-amino-4-hydroxy-4-oxo-butyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl]-methyl-selanium;
    Se-ADENOSYLSELENOMETHIONINE
    23427
    EEN    		 0 C8 H13 F2 N O6 InChI=1S/C8H13F2NO6/c9-6(
    10)7(15)11-3-5(14)4(13)2(
    1-12)17-8(3)16/h2-6,8,12-
    14,16H,1H2,(H,11,15)/t2-,
    3-,4+,5-,8+/m1/s1;
    QWUDJWPZSGMAGG-WWHASAIZSA-N    		 C(C1C(C(C(C(O1)O)NC(=O)C(F)F)O)O)O; OC[C
    @H]1O[C@H](O)[C@H](NC(=O)C(F)F)[C@@H](O)
    [C@H]1O; C([C@@H]1[C@@H]([C@@H]([C@H]([C
    @H](O1)O)NC(=O)C(F)F)O)O)O; OC[CH]1O[CH]
    (O)[CH](NC(=O)C(F)F)[CH](O)[CH]1O    		 2-deoxy-2-[(difluoroacetyl)amino]-alpha-D-galactopyranose;
    N-DIFLUOROACETYL-D-GALACTOSAMINE;
    2-deoxy-2-[(difluoroacetyl)amino]-alpha-D-galactose;
    2-deoxy-2-[(difluoroacetyl)amino]-D-galactose;
    2-deoxy-2-[(difluoroacetyl)amino]-galactose
    23428
    EEO
    CHEMBL4764694    		 1 C11 H19 N O3 S InChI=1S/C11H19NO3S/c1-8(
    7-16)10(13)12-6-4-2-3-5-9
    (12)11(14)15/h8-9,16H,2-7
    H2,1H3,(H,14,15)/t8-,9-/m
    1/s1;
    AKICLYTXRQJFDT-RKDXNWHRSA-N    		 CC(CS)C(=O)N1CCCCCC1C(=O)O; C[CH](CS)C(=
    O)N1CCCCC[CH]1C(O)=O; C[C@H](CS)C(=O)N1C
    CCCC[C@@H]1C(O)=O; C[C@H](CS)C(=O)N1CCCC
    C[C@@H]1C(=O)O    		 (2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]azepane-2-carboxylic acid
    23429
    EEP    		 0 C6 H13 N O4 InChI=1S/C6H13NO4/c1-6(11
    ,3-8)2-4(7)5(9)10/h4,8,11
    H,2-3,7H2,1H3,(H,9,10)/t4
    -,6+/m0/s1;
    ASHXMQKUZGLXMR-UJURSFKZSA-N    		 C[C](O)(CO)C[CH](N)C(O)=O; C[C@@](C[C@@H
    ](C(=O)O)N)(CO)O; CC(CC(C(=O)O)N)(CO)O;
    C(C)(O)(CC(C(=O)O)N)CO; C[C@](O)(CO)C[C@
    H](N)C(O)=O    		 (2S,4R)-2-amino-4,5-dihydroxy-4-methylpentanoic acid
    23430
    EEQ    		 0 C8 H14 F N O6 InChI=1S/C8H14FNO6/c9-1-4
    (12)10-5-7(14)6(13)3(2-11
    )16-8(5)15/h3,5-8,11,13-1
    5H,1-2H2,(H,10,12)/t3-,5-
    ,6+,7-,8+/m1/s1;
    LMPCEKTVFVQIPT-VDUCJHRSSA-N    		 OC[C@H]1O[C@H](O)[C@H](NC(=O)CF)[C@@H](O
    )[C@H]1O; OC[CH]1O[CH](O)[CH](NC(=O)CF)[
    CH](O)[CH]1O; C(C1C(C(C(C(O1)O)NC(=O)CF)
    O)O)O; C([C@@H]1[C@@H]([C@@H]([C@H]([C@H
    ](O1)O)NC(=O)CF)O)O)O    		 2-deoxy-2-[(fluoroacetyl)amino]-alpha-D-galactopyranose;
    2-fluoranyl-~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide;
    2-deoxy-2-[(fluoroacetyl)amino]-alpha-D-galactose;
    2-deoxy-2-[(fluoroacetyl)amino]-D-galactose;
    2-deoxy-2-[(fluoroacetyl)amino]-galactose
    23431
    EER
    CHEMBL4779943    		 1 C10 H17 N O3 S InChI=1S/C10H17NO3S/c1-7(
    6-15)9(12)11-5-3-2-4-8(11
    )10(13)14/h7-8,15H,2-6H2,
    1H3,(H,13,14)/t7-,8-/m1/s
    1;
    FFNRAOIWXHDKFF-HTQZYQBOSA-N    		 CC(CS)C(=O)N1CCCCC1C(=O)O; C[C@H](CS)C(=
    O)N1CCCC[C@@H]1C(O)=O; C[C@H](CS)C(=O)N1
    CCCC[C@@H]1C(=O)O; C[CH](CS)C(=O)N1CCCC[
    CH]1C(O)=O    		 (2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid
    23432
    EES
    CHEMBL180071
    DB07708
    ZINC000013609473    		 2 C13 H9 Cl N2 O2 InChI=1S/C13H9ClN2O2/c14-
    13-11-7-10(18)5-6-12(11)1
    5-16(13)8-1-3-9(17)4-2-8/
    h1-7,17-18H;
    ZNHQDSBJVFFIAK-UHFFFAOYSA-N    		 Clc1c3cc(O)ccc3nn1c2ccc(O)cc2; Oc1ccc(cc
    1)n2nc3ccc(O)cc3c2Cl; c1cc(ccc1n2c(c3cc(
    ccc3n2)O)Cl)O    		 3-CHLORO-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL
    23433
    EET
    ZINC000004655425    		 4 C20 H34 O4 InChI=1S/C20H34O4/c1-2-3-
    12-15-18(21)19(22)16-13-1
    0-8-6-4-5-7-9-11-14-17-20
    (23)24/h4,6-7,9-10,13,18-
    19,21-22H,2-3,5,8,11-12,1
    4-17H2,1H3,(H,23,24)/b6-4
    -,9-7-,13-10-/t18-,19-/m1
    /s1;
    SYAWGTIVOGUZMM-JHIAIUNDSA-N    		 CCCCC[C@H]([C@@H](C/C=C\CC=CC/C=C\CCCC(=
    O)O)O)O; CCCCCC(C(CC=CCC=CCC=CCCCC(=O)O)
    O)O; CCCCC[CH](O)[CH](O)CC=CCC=CCC=CCCCC
    (O)=O; CCCCC[C@@H](O)[C@H](O)C\C=C/C/C=C
    \C\C=C/CCCC(O)=O    		 (5~{Z},11~{Z},14~{R},15~{R})-14,15-bis(oxidanyl)icosa-5,8,11-trienoic acid
    23434
    EEU
    ZINC000068057156    		 1 C35 H41 N3 O10 InChI=1S/C35H41N3O10/c1-3
    4-9-7-27-26-5-3-25(39)14-
    22(26)2-4-28(27)29(34)8-1
    1-35(34,48)10-6-21-12-23(
    15-37(17-30(40)41)18-31(4
    2)43)36-24(13-21)16-38(19
    -32(44)45)20-33(46)47/h3,
    5,12-14,27-29,39,48H,2,4,
    7-9,11,15-20H2,1H3,(H,40,
    41)(H,42,43)(H,44,45)(H,4
    6,47)/t27-,28-,29+,34+,35
    +/m1/s1;
    ASNZLCSGYOKOKE-MXUGPSOYSA-N    		 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1
    CC[C@]2(C#Cc5cc(nc(c5)CN(CC(=O)O)CC(=O)O
    )CN(CC(=O)O)CC(=O)O)O)O; CC12CCC3c4ccc(c
    c4CCC3C1CCC2(C#Cc5cc(nc(c5)CN(CC(=O)O)CC
    (=O)O)CN(CC(=O)O)CC(=O)O)O)O; C[C@]12CC[
    C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@
    ]2(O)C#Cc5cc(CN(CC(O)=O)CC(O)=O)nc(CN(CC
    (O)=O)CC(O)=O)c5; C[C]12CC[CH]3[CH](CCc4
    cc(O)ccc34)[CH]1CC[C]2(O)C#Cc5cc(CN(CC(O
    )=O)CC(O)=O)nc(CN(CC(O)=O)CC(O)=O)c5    		 ESTRADIOL-PYRIDINIUM TETRAACETIC ACID
    23435
    EEV
    CHEMBL4216801    		 1 C29 H30 F3 N7 O2 S InChI=1S/C29H30F3N7O2S/c1
    -17-18(2-3-25-23(17)8-20(
    11-33)39(25)14-21-12-34-2
    6(40)15-41-21)13-38-6-4-1
    9(5-7-38)37-27-24-9-22(10
    -29(30,31)32)42-28(24)36-
    16-35-27/h2-3,8-9,16,19,2
    1H,4-7,10,12-15H2,1H3,(H,
    34,40)(H,35,36,37)/t21-/m
    0/s1;
    JTUOGOXWKQAKOR-NRFANRHFSA-N    		 Cc1c(ccc2c1cc(n2CC3CNC(=O)CO3)C#N)CN4CCC
    (CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F; c56c(c(N
    C1CCN(CC1)Cc4ccc3c(cc(C#N)n3CC2CNC(CO2)=
    O)c4C)ncn5)cc(CC(F)(F)F)s6; Cc1c(ccc2c1c
    c(n2C[C@@H]3CNC(=O)CO3)C#N)CN4CCC(CC4)Nc
    5c6cc(sc6ncn5)CC(F)(F)F; Cc1c(CN2CCC(CC2
    )Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(C[C@@H]
    6CNC(=O)CO6)c(cc15)C#N; Cc1c(CN2CCC(CC2)
    Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(C[CH]6CN
    C(=O)CO6)c(cc15)C#N    		 4-methyl-1-{[(2S)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
    23436
    EEW
    CHEMBL3969277    		 2 C14 H27 N2 O5 P InChI=1S/C14H27N2O5P/c1-5
    -10(6-2)21-13-8-11(22(18,
    19)20-4)7-12(15)14(13)16-
    9(3)17/h8,10,12-14H,5-7,1
    5H2,1-4H3,(H,16,17)(H,18,
    19)/t12-,13+,14+/m0/s1;
    PYXVXICPPTUQQZ-BFHYXJOUSA-N    		 CCC(CC)O[CH]1C=C(C[CH](N)[CH]1NC(C)=O)[P
    ](O)(=O)OC; CCC(CC)O[C@@H]1C=C(C[C@@H]([
    C@H]1NC(=O)C)N)P(=O)(O)OC; CCC(CC)O[C@@H
    ]1C=C(C[C@H](N)[C@H]1NC(C)=O)[P](O)(=O)O
    C; CCC(CC)OC1C=C(CC(C1NC(=O)C)N)P(=O)(O)
    OC    		 [(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-methoxy-phosphinic acid
    23437
    EEX
    CHEMBL4744333
    ZINC000026143403    		 2 C14 H17 N O3 S InChI=1S/C14H17NO3S/c1-9(
    8-19)13(16)15-7-6-10-4-2-
    3-5-11(10)12(15)14(17)18/
    h2-5,9,12,19H,6-8H2,1H3,(
    H,17,18)/t9-,12-/m1/s1;
    DMGKNMLYAQKRNE-BXKDBHETSA-N    		 C[CH](CS)C(=O)N1CCc2ccccc2[CH]1C(O)=O; C
    C(CS)C(=O)N1CCc2ccccc2C1C(=O)O; C[C@H](C
    S)C(=O)N1CCc2ccccc2[C@@H]1C(=O)O; C[C@H]
    (CS)C(=O)N1CCc2ccccc2[C@@H]1C(O)=O    		 (1R)-2-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
    23438
    EEY
    CHEMBL510698
    ZINC000000003381    		 13 C12 H8 Cl N3 O3 InChI=1S/C12H8ClN3O3/c13-
    11-2-1-9(16(18)19)7-10(11
    )12(17)15-8-3-5-14-6-4-8/
    h1-7H,(H,14,15,17);
    FRPJSHKMZHWJBE-UHFFFAOYSA-N    		 C(Nc1ccncc1)(c2c(ccc(c2)[N+](=O)[O-])Cl)
    =O; c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccncc
    2)Cl; [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2
    ccncc2    		 2-chloro-5-nitro-N-(pyridin-4-yl)benzamide
    23439
    EEZ
    CHEMBL4175305    		 4 C23 H23 Cl N2 O4 S InChI=1S/C23H23ClN2O4S/c1
    -3-31(28,29)20-11-9-17(10
    -12-20)13-22(27)26-19-14-
    21(24)23(25-15-19)30-16(2
    )18-7-5-4-6-8-18/h4-12,14
    -16H,3,13H2,1-2H3,(H,26,2
    7)/t16-/m0/s1;
    VMHNMQCWPLURSW-INIZCTEOSA-N    		 CC[S](=O)(=O)c1ccc(CC(=O)Nc2cnc(O[CH](C)
    c3ccccc3)c(Cl)c2)cc1; CCS(=O)(=O)c1ccc(c
    c1)CC(=O)Nc2cc(c(nc2)O[C@@H](C)c3ccccc3)
    Cl; CC[S](=O)(=O)c1ccc(CC(=O)Nc2cnc(O[C@
    @H](C)c3ccccc3)c(Cl)c2)cc1; CCS(=O)(=O)c
    1ccc(cc1)CC(=O)Nc2cc(c(nc2)OC(C)c3ccccc3
    )Cl    		 ~{N}-[5-chloranyl-6-[(1~{S})-1-phenylethoxy]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)ethanamide
    23440
    EF0
    CHEMBL4792244    		 1 C10 H17 N O3 S InChI=1S/C10H17NO3S/c1-7(
    6-15)9(12)11-4-2-8(3-5-11
    )10(13)14/h7-8,15H,2-6H2,
    1H3,(H,13,14)/t7-/m1/s1;
    VYYKYNRWNVSARB-SSDOTTSWSA-N    		 C[C@H](CS)C(=O)N1CCC(CC1)C(O)=O; CC(CS)C
    (=O)N1CCC(CC1)C(=O)O; C[C@H](CS)C(=O)N1C
    CC(CC1)C(=O)O; C[CH](CS)C(=O)N1CCC(CC1)C
    (O)=O    		 1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carboxylic acid
    23441
    EF1
    CHEMBL2164463
    ZINC000003938462    		 1 C21 H35 N2 O5 P InChI=1S/C21H35N2O5P/c1-1
    6(2)20(23-19(24)13-12-17-
    9-5-3-6-10-17)29(27,28)15
    -18(21(25)26)11-7-4-8-14-
    22/h3,5-6,9-10,16,18,20H,
    4,7-8,11-15,22H2,1-2H3,(H
    ,23,24)(H,25,26)(H,27,28)
    /t18-,20-/m1/s1;
    DEWOTLFUKYSXIE-UYAOXDASSA-N    		 CC(C)[CH](NC(=O)CCc1ccccc1)[P](O)(=O)C[C
    H](CCCCCN)C(O)=O; CC(C)[C@H](NC(=O)CCc1c
    cccc1)[P](O)(=O)C[C@@H](CCCCCN)C(O)=O; C
    C(C)[C@H](NC(=O)CCc1ccccc1)P(=O)(C[C@@H]
    (CCCCCN)C(=O)O)O; CC(C)C(NC(=O)CCc1ccccc
    1)P(=O)(CC(CCCCCN)C(=O)O)O; O=C(O)C(CCCC
    CN)CP(=O)(O)C(NC(=O)CCc1ccccc1)C(C)C    		 (2S)-7-amino-2-{[(R)-hydroxy{(1R)-2-methyl-1-[(3-phenylpropanoyl)amino]propyl}phosphoryl]methyl}heptanoic acid;
    EF6265
    23442
    EF2
    CHEMBL426123
    ZINC000001530947    		 75 C13 H10 N2 O4 InChI=1S/C13H10N2O4/c16-1
    0-6-5-9(11(17)14-10)15-12
    (18)7-3-1-2-4-8(7)13(15)1
    9/h1-4,9H,5-6H2,(H,14,16,
    17)/t9-/m0/s1;
    UEJJHQNACJXSKW-VIFPVBQESA-N    		 c1ccc2c(c1)C(=O)N(C2=O)[C@H]3CCC(=O)NC3=
    O; O=C1CC[CH](N2C(=O)c3ccccc3C2=O)C(=O)N
    1; c1ccc2c(c1)C(=O)N(C2=O)C3CCC(=O)NC3=O
    ; O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N
    1; O=C1NC(=O)CCC1N3C(=O)c2ccccc2C3=O    		 S-Thalidomide
    23443
    EF3    		 2 C23 H27 F3 N6 O InChI=1S/C23H27F3N6O/c1-3
    0-7-9-32(10-8-30)6-3-11-3
    3-21-5-4-16(12-17(21)23(2
    4,25)26)18-13-20-22(19(14
    -27)29-18)28-15-31(20)2/h
    4-5,12-15,27H,3,6-11H2,1-
    2H3/b27-14+;
    MZJARPQAOGJEES-MZJWZYIUSA-N    		 [H]/N=C/c1c2c(cc(n1)c3ccc(c(c3)C(F)(F)F)
    OCCCN4CCN(CC4)C)n(cn2)C; CN1CCN(CCCOc2cc
    c(cc2C(F)(F)F)c3cc4n(C)cnc4c(C=N)n3)CC1;
    FC(F)(F)c4cc(c1nc(C=[N@H])c2ncn(c2c1)C)
    ccc4OCCCN3CCN(CC3)C; Cn1cnc2c1cc(nc2C=N)
    c3ccc(c(c3)C(F)(F)F)OCCCN4CCN(CC4)C    		 (E)-1-(1-methyl-6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}-1H-imidazo[4,5-c]pyridin-4-yl)methanimine
    23444
    EF4
    ZINC000263620315    		 12 C45 H74 O10 InChI=1S/C45H74O10/c1-12-
    35-17-15-13-14-16-26(3)39
    (48)30(7)41(50)32(9)43(52
    )33(10)42(51)31(8)40(49)2
    7(4)18-21-38(47)53-44-29(
    6)36(20-19-35)54-45(34(44
    )11)23-22-25(2)37(55-45)2
    4-28(5)46/h13-15,17-18,21
    ,25-37,39-40,43-44,46,48-
    49,52H,12,16,19-20,22-24H
    2,1-11H3/b14-13+,17-15+,2
    1-18+/t25-,26+,27-,28+,29
    +,30-,31-,32+,33-,34-,35-
    ,36-,37-,39-,40+,43-,44+,
    45-/m0/s1;
    CMMLZMMKTYEOKV-RDKHTNMBSA-N    		 CC[CH]1CC[CH]2O[C]3(CC[CH](C)[CH](C[CH](
    C)O)O3)[CH](C)[CH](OC(=O)C=C[CH](C)[CH](
    O)[CH](C)C(=O)[CH](C)[CH](O)[CH](C)C(=O)
    [CH](C)[CH](O)[CH](C)CC=CC=C1)[CH]2C; CC
    C1CCC2C(C(C(C3(O2)CCC(C(O3)CC(C)O)C)C)OC
    (=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC
    =C1)C)O)C)C)O)C)C)O)C)C; CC[C@@H]\1CC[C@
    H]2[C@H]([C@H]([C@@H]([C@]3(O2)CC[C@@H](
    [C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@
    @H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H
    ](C(=O)[C@H]([C@H]([C@@H](C/C=C/C=C1)C)O
    )C)C)O)C)C)O)C)C; CC[C@@H]/1CC[C@@H]2O[C
    @]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)[C@@H
    ](C)[C@H](OC(=O)/C=C/[C@H](C)[C@@H](O)[C
    @H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O
    )[C@@H](C)[C@@H](O)[C@H](C)C\C=C\C=C/1)[
    C@@H]2C; CC(CC3OC2(C(C)C1C(C(CCC(C=CC=CC
    C(C(C(C(C(C(C(C(C(C(C(C=CC(O1)=O)C)O)C)=
    O)C)O)C)=O)C)O)C)CC)O2)C)CCC3C)O    		 oligomycin C
    23445
    EF5
    CHEMBL3105674    		 2 C26 H22 N2 O4 S2 InChI=1S/C26H22N2O4S2/c1-
    2-34(31,32)21-15-13-18(14
    -16-21)17-22(29)27-26-28-
    23(19-9-5-3-6-10-19)25(33
    -26)24(30)20-11-7-4-8-12-
    20/h3-16H,2,17H2,1H3,(H,2
    7,28,29);
    MDMLFHGEDDZHNU-UHFFFAOYSA-N    		 CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3cc
    ccc3)c(n2)c4ccccc4)cc1; CCS(=O)(=O)c1ccc
    (cc1)CC(=O)Nc2nc(c(s2)C(=O)c3ccccc3)c4cc
    ccc4    		 2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide
    23446
    EF6
    CHEMBL77517
    DB06370
    ZINC000000600748    		 6 C14 H12 Cl N3 O4 S2 InChI=1S/C14H12ClN3O4S2/c
    15-12-8-17-14-11(12)2-1-3
    -13(14)18-24(21,22)10-6-4
    -9(5-7-10)23(16,19)20/h1-
    8,17-18H,(H2,16,19,20);
    SETFNECMODOHTO-UHFFFAOYSA-N    		 c1cc2c(c[nH]c2c(c1)NS(=O)(=O)c3ccc(cc3)S
    (=O)(=O)N)Cl; N[S](=O)(=O)c1ccc(cc1)[S](
    =O)(=O)Nc2cccc3c(Cl)c[nH]c23; N(S(=O)(c1
    ccc(cc1)S(N)(=O)=O)=O)c2cccc3c2ncc3Cl    		 N~1~-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide;
    Indisulam
    23447
    EF8    		 2 C19 H37 N5 O5 P InChI=1S/C19H36N5O5P/c1-4
    -15(5-2)29-18-13-16(12-17
    (20)19(18)23-14(3)25)30(2
    6,27)28-11-9-7-6-8-10-22-
    24-21/h13,15,17-19,21H,4-
    12,20H2,1-3H3,(H-,23,25,2
    6,27)/p+1/t17-,18+,19+/m0
    /s1;
    SQYBSQHYIJSZEH-IPMKNSEASA-O    		 CCC(CC)OC1C=C(CC(C1NC(=O)C)N)P(=O)(O)OCC
    CCCCN=[N+]=N; CCC(CC)O[C@@H]1C=C(C[C@@H]
    ([C@H]1NC(=O)C)N)P(=O)(O)OCCCCCCN=[N+]=N
    ; CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C
    )=O)[P](O)(=O)OCCCCCCN=[N+]=N; CCC(CC)O[
    CH]1C=C(C[CH](N)[CH]1NC(C)=O)[P](O)(=O)O
    CCCCCCN=[N+]=N    		 6-[[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-oxidanyl-phosphoryl]oxyhexylimino-azanylidene-azanium
    23448
    EF9
    CHEMBL4764352    		 1 C10 H17 N O3 S InChI=1S/C10H17NO3S/c1-7(
    6-15)9(12)11-4-2-3-8(5-11
    )10(13)14/h7-8,15H,2-6H2,
    1H3,(H,13,14)/t7-,8+/m1/s
    1;
    DZPFHBBJBWEEDM-SFYZADRCSA-N    		 C[CH](CS)C(=O)N1CCC[CH](C1)C(O)=O; C[C@H
    ](CS)C(=O)N1CCC[C@@H](C1)C(O)=O; CC(CS)C
    (=O)N1CCCC(C1)C(=O)O; C[C@H](CS)C(=O)N1C
    CC[C@@H](C1)C(=O)O    		 (3S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-3-carboxylic acid
    23449
    EFA
    ZINC000098208825    		 6 C12 H12 F N5 O3 InChI=1S/C12H12FN5O3/c1-2
    -6-16-10(14)7-11(17-6)18(
    4-15-7)12-9(20)8(19)5(3-1
    3)21-12/h1,4-5,8-9,12,19-
    20H,3H2,(H2,14,16,17)/t5-
    ,8-,9-,12-/m1/s1;
    QQEYBKXSSQIJRJ-JJNLEZRASA-N    		 C#Cc1nc(c2c(n1)n(cn2)C3C(C(C(O3)CF)O)O)N
    ; C#Cc1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@
    H]([C@H](O3)CF)O)O)N; Nc1nc(nc2n(cnc12)[
    C@@H]3O[C@H](CF)[C@@H](O)[C@H]3O)C#C; Nc
    1nc(nc2n(cnc12)[CH]3O[CH](CF)[CH](O)[CH]
    3O)C#C; FCC3OC(n2cnc1c(nc(C#C)nc12)N)C(O
    )C3O    		 5'-deoxy-2-ethynyl-5'-fluoroadenosine
    23450
    EFB
    ZINC000261504148    		 10 C45 H72 O12 InChI=1S/C45H72O12/c1-12-
    33-17-15-13-14-16-25(3)42
    (52)44(11,54)43(53)31(9)4
    0(51)30(8)39(50)29(7)38(4
    9)24(2)18-21-37(48)55-41-
    28(6)34(20-19-33)56-45(32
    (41)10)36(47)22-26(4)35(5
    7-45)23-27(5)46/h13-15,17
    -18,21,24-35,38,40-42,46,
    49,51-52,54H,12,16,19-20,
    22-23H2,1-11H3/b14-13+,17
    -15+,21-18+/t24-,25+,26-,
    27+,28+,29-,30-,31-,32-,3
    3-,34-,35-,38+,40+,41+,42
    -,44+,45+/m0/s1;
    QPRQJOHKNJIMGN-WVUAJZTGSA-N    		 CC[CH]1CC[CH]2O[C]3(O[CH](C[CH](C)O)[CH]
    (C)CC3=O)[CH](C)[CH](OC(=O)C=C[CH](C)[CH
    ](O)[CH](C)C(=O)[CH](C)[CH](O)[CH](C)C(=
    O)[C](C)(O)[CH](O)[CH](C)CC=CC=C1)[CH]2C
    ; CC[C@@H]\1CC[C@H]2[C@H]([C@H]([C@@H]([
    C@]3(O2)C(=O)C[C@@H]([C@@H](O3)C[C@@H](C
    )O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(
    =O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([
    C@@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C;
    CC1C3(OC2C(C1OC(=O)C=CC(C)C(O)C(C)C(=O)
    C(C(O)C(C)C(=O)C(C(O)C(CC=CC=CC(CC)CC2)C
    )(C)O)C)C)C(CC(C)C(O3)CC(C)O)=O; CCC1CCC
    2C(C(C(C3(O2)C(=O)CC(C(O3)CC(C)O)C)C)OC(
    =O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=
    C1)C)O)(C)O)C)O)C)C)O)C)C; CC[C@@H]/1CC[
    C@@H]2O[C@@]3(O[C@@H](C[C@@H](C)O)[C@@H]
    (C)CC3=O)[C@@H](C)[C@H](OC(=O)/C=C/[C@H]
    (C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](
    O)[C@H](C)C(=O)[C@](C)(O)[C@@H](O)[C@H](
    C)C\C=C\C=C/1)[C@@H]2C    		 oligomycin B
    23451
    EFC
    ZINC000006360464    		 0 C5 H10 F N O2 S2 InChI=1S/C5H10FNO2S2/c6-1
    -2-10-11-3-4(7)5(8)9/h4H,
    1-3,7H2,(H,8,9)/t4-/m0/s1;
    KQUQTCUPTPNNHF-BYPYZUCNSA-N    		 C(CSSCC(C(=O)O)N)F; C(CSSC[C@@H](C(=O)O)
    N)F; N[CH](CSSCCF)C(O)=O; N[C@@H](CSSCCF
    )C(O)=O; FCCSSCC(C(=O)O)N    		 S,S-(2-FLUOROETHYL)THIOCYSTEINE
    23452
    EFD
    CHEMBL3989871
    DB15011    		 1 C33 H35 F4 N3 O2 InChI=1S/C33H35F4N3O2/c1-
    20-12-15-25(19-27(20)33(3
    5,36)37)39-31(41)26-10-6-
    18-40(32(42)29-21(2)7-5-1
    1-28(29)34)30(26)22-13-16
    -24(17-14-22)38-23-8-3-4-
    9-23/h5,7,11-17,19,23,26,
    30,38H,3-4,6,8-10,18H2,1-
    2H3,(H,39,41)/t26-,30-/m0
    /s1;
    PUKBOVABABRILL-YZNIXAGQSA-N    		 C1N(C(C(CC1)C(Nc2ccc(c(c2)C(F)(F)F)C)=O)
    c3ccc(cc3)NC4CCCC4)C(c5c(cccc5F)C)=O; Cc
    1ccc(NC(=O)[C@H]2CCCN([C@H]2c3ccc(NC4CCC
    C4)cc3)C(=O)c5c(C)cccc5F)cc1C(F)(F)F; Cc
    1ccc(NC(=O)[CH]2CCCN([CH]2c3ccc(NC4CCCC4
    )cc3)C(=O)c5c(C)cccc5F)cc1C(F)(F)F; Cc1c
    ccc(c1C(=O)N2CCCC(C2c3ccc(cc3)NC4CCCC4)C
    (=O)Nc5ccc(c(c5)C(F)(F)F)C)F; Cc1cccc(c1
    C(=O)N2CCC[C@@H]([C@@H]2c3ccc(cc3)NC4CCC
    C4)C(=O)Nc5ccc(c(c5)C(F)(F)F)C)F    		 avacopan;
    (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzene-1-carbonyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
    23453
    EFE    		 2 C14 H14 Fe N2 O3 S2 InChI=1S/C14H16N2O3S2.Fe/
    c1-16-10(14(18)19)7-21-13
    (16)9-6-20-12(15-9)8-4-2-
    3-5-11(8)17;/h2-5,9-10,13
    ,17H,6-7H2,1H3,(H,18,19);
    /q;+4/p-2/t9-,10+,13-;/m0
    ./s1;
    CWTAFCSYRCPPIK-XBIQSCFXSA-L    		 C[N@+]12[C@@H]3CS[C@H]1[C@@H]4CSC5=[N+]4
    [Fe@]2(Oc6c5cccc6)OC3=O; CN1|2[CH]3CS[CH
    ]1[CH]4CSC5=[N+]4[Fe]|2(OC3=O)Oc6ccccc56
    ; O=C4O[Fe]35Oc1c(cccc1)C=2SCC([N+]=23)C
    6SCC4[N+]56C; CN1|2[C@@H]3CS[C@H]1[C@@H]
    4CSC5=[N@@+]4[Fe]|2(OC3=O)Oc6ccccc56; C[
    N+]12C3CSC1C4CSC5=[N+]4[Fe]2(Oc6c5cccc6)
    OC3=O    		 ENANTIO-PYOCHELIN FE(III)
    23454
    EFF
    CHEMBL4759908    		 1 C10 H18 N2 O2 S InChI=1S/C10H18N2O2S/c1-7
    (6-15)10(14)12-4-2-8(3-5-
    12)9(11)13/h7-8,15H,2-6H2
    ,1H3,(H2,11,13)/t7-/m1/s1;
    OHKVCMUJTCAISN-SSDOTTSWSA-N    		 C[C@H](CS)C(=O)N1CCC(CC1)C(=O)N; C[CH](C
    S)C(=O)N1CCC(CC1)C(N)=O; C[C@H](CS)C(=O)
    N1CCC(CC1)C(N)=O; CC(CS)C(=O)N1CCC(CC1)C
    (=O)N    		 1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carboxamide
    23455
    EFG
    ZINC000098208826    		 0 C12 H13 F N5 O7 P InChI=1S/C12H13FN5O7P/c13
    -6-8(19)5(3-24-26(21,22)2
    3)25-11(6)18-4-15-7-9(20)
    16-12-14-1-2-17(12)10(7)1
    8/h1-2,4-6,8,11,19H,3H2,(
    H,14,16,20)(H2,21,22,23)/
    t5-,6+,8-,11-/m1/s1;
    CNUAFEDIAQGGKR-WCGPTHBMSA-N    		 O[CH]1[CH](F)[CH](O[CH]1CO[P](O)(O)=O)n2
    cnc3C(=O)Nc4nccn4c23; O[C@H]1[C@H](F)[C@
    @H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)Nc4
    nccn4c23; c1cn-2c(n1)NC(=O)c3c2n(cn3)[C@
    H]4[C@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)F
    ; c1cn-2c(n1)NC(=O)c3c2n(cn3)C4C(C(C(O4)
    COP(=O)(O)O)O)F; O=P(O)(O)OCC4OC(n1cnc3c
    1n2ccnc2NC3=O)C(F)C4O    		 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-1H-imidazo[2,1-b]purin-4(5H)-one;
    2'-F-N2,3-etheno-2'-deoxyarabinoguanosine
    23456
    EFH
    CHEMBL5575673    		 1 C28 H24 F N5 O4 InChI=1S/C28H24FN5O4/c29-
    19-5-3-4-17(14-19)25-26(1
    8-8-9-23-24(15-18)38-16-3
    7-23)33(27(25)35)20-10-12
    -32(13-11-20)28(36)34-22-
    7-2-1-6-21(22)30-31-34/h1
    -9,14-15,20,25-26H,10-13,
    16H2/t25-,26-/m1/s1;
    ZYBYLXKHKPMAIL-CLJLJLNGSA-N    		 c1ccc2c(c1)nnn2C(=O)N3CCC(CC3)N4C(C(C4=O
    )c5cccc(c5)F)c6ccc7c(c6)OCO7; c1ccc2c(c1
    )nnn2C(=O)N3CCC(CC3)N4[C@@H]([C@H](C4=O)
    c5cccc(c5)F)c6ccc7c(c6)OCO7; Fc1cccc(c1)
    [CH]2[CH](N(C3CCN(CC3)C(=O)n4nnc5ccccc45
    )C2=O)c6ccc7OCOc7c6; Fc1cccc(c1)[C@@H]2[
    C@H](N(C3CCN(CC3)C(=O)n4nnc5ccccc45)C2=O
    )c6ccc7OCOc7c6    		 (3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[1-(benzotriazol-1-ylcarbonyl)piperidin-4-yl]-3-(3-fluorophenyl)azetidin-2-one
    23457
    EFI    		 1 C16 H18 F3 N3 InChI=1S/C16H18F3N3/c17-1
    6(18,19)12-4-2-5-13(7-12)
    21-15-6-1-3-11-8-22(10-20
    )9-14(11)15/h2,4-5,7,11,1
    4-15,21H,1,3,6,8-9H2/t11-
    ,14+,15-/m1/s1;
    GERZPMVLKADKPE-BYCMXARLSA-N    		 c1cc(cc(c1)N[C@@H]2CCC[C@H]3[C@@H]2CN(C3
    )C#N)C(F)(F)F; FC(F)(F)c1cccc(N[CH]2CCC[
    CH]3CN(C[CH]23)C#N)c1; FC(F)(F)c1cccc(N[
    C@@H]2CCC[C@@H]3CN(C[C@H]23)C#N)c1; FC(F
    )(F)c1cc(ccc1)NC1CCCC2CN(CC21)C#N; c1cc(
    cc(c1)NC2CCCC3C2CN(C3)C#N)C(F)(F)F    		 (3aR,4R,7aS)-4-[3-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile
    23458
    EFJ
    CHEMBL4164176
    ZINC000001295324    		 1 C16 H14 Br N5 S InChI=1S/C16H14BrN5S/c1-9
    -7-10(2)22-14(17)13(19-15
    (22)18-9)8-23-16-20-11-5-
    3-4-6-12(11)21-16/h3-7H,8
    H2,1-2H3,(H,20,21);
    ALBNESBXBIORDS-UHFFFAOYSA-N    		 Cc1cc(C)n2c(Br)c(CSc3[nH]c4ccccc4n3)nc2n
    1; Cc1cc(n2c(c(nc2n1)CSc3[nH]c4ccccc4n3)
    Br)C    		 2-(1~{H}-benzimidazol-2-ylsulfanylmethyl)-3-bromanyl-5,7-dimethyl-imidazo[1,2-a]pyrimidine
    23459
    EFK    		 3 H Mo O2 InChI=1S/Mo.H2O.O/h;1H2;/
    q+1;;/p-1;
    VEWPYRVWJVBLDN-UHFFFAOYSA-M    		 O[Mo]=O oxidanyl(oxidanylidene)molybdenum
    23460
    EFL
    CHEMBL4288985    		 1 C17 H17 Br N2 O5 S InChI=1S/C17H17BrN2O5S/c1
    -17(2)16(21)19-12-6-5-11(
    9-14(12)25-17)20-26(22,23
    )15-8-10(18)4-7-13(15)24-
    3/h4-9,20H,1-3H3,(H,19,21
    );
    DZFJGVOWLQYSOW-UHFFFAOYSA-N    		 CC1(C(=O)Nc2ccc(cc2O1)NS(=O)(=O)c3cc(ccc
    3OC)Br)C; COc1c(cc(cc1)Br)S(Nc3cc2OC(C)(
    C)C(=O)Nc2cc3)(=O)=O; COc1ccc(Br)cc1[S](
    =O)(=O)Nc2ccc3NC(=O)C(C)(C)Oc3c2    		 5-bromo-N-(2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide
    23461
    EFM
    CHEMBL4283230    		 1 C18 H19 Br N2 O6 S InChI=1S/C18H19BrN2O6S/c1
    -18(2)17(22)20-11-8-14(26
    -4)12(9-15(11)27-18)21-28
    (23,24)16-7-10(19)5-6-13(
    16)25-3/h5-9,21H,1-4H3,(H
    ,20,22);
    BVPMJOFBUGYDAV-UHFFFAOYSA-N    		 COc1cc2NC(=O)C(C)(C)Oc2cc1N[S](=O)(=O)c3
    cc(Br)ccc3OC; COc2cc1NC(=O)C(Oc1cc2NS(=O
    )(c3cc(Br)ccc3OC)=O)(C)C; CC1(C(=O)Nc2cc
    (c(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)OC)C    		 5-bromo-2-methoxy-N-(6-methoxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)benzene-1-sulfonamide
    23462
    EFN
    CHEMBL4287753    		 1 C17 H17 Br N2 O6 S InChI=1S/C17H17BrN2O6S/c1
    -17(2)16(22)19-11-7-12(21
    )10(8-14(11)26-17)20-27(2
    3,24)15-6-9(18)4-5-13(15)
    25-3/h4-8,20-21H,1-3H3,(H
    ,19,22);
    IYRFDVHTCZXWCB-UHFFFAOYSA-N    		 COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3OC(C)(C)C
    (=O)Nc3cc2O; CC1(C(=O)Nc2cc(c(cc2O1)NS(=
    O)(=O)c3cc(ccc3OC)Br)O)C; COc1c(cc(cc1)B
    r)S(Nc3cc2OC(C)(C)C(=O)Nc2cc3O)(=O)=O    		 5-bromo-N-(6-hydroxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide
    23463
    EFO
    CHEMBL1255855    		 32 C45 H74 O11 InChI=1S/C45H74O11/c1-12-
    34-17-15-13-14-16-27(4)42
    (51)44(11,53)43(52)32(9)4
    0(50)31(8)39(49)30(7)38(4
    8)26(3)18-21-37(47)54-41-
    29(6)35(20-19-34)55-45(33
    (41)10)23-22-25(2)36(56-4
    5)24-28(5)46/h13-15,17-18
    ,21,25-36,38,40-42,46,48,
    50-51,53H,12,16,19-20,22-
    24H2,1-11H3/b14-13+,17-15
    +,21-18+/t25-,26-,27+,28+
    ,29+,30-,31-,32-,33-,34-,
    35-,36-,38+,40+,41+,42-,4
    4+,45-/m0/s1;
    MNULEGDCPYONBU-AWJDAWNUSA-N    		 CCC1CCC2C(C(C(C3(O2)CCC(C(O3)CC(C)O)C)C)
    OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=
    CC=C1)C)O)(C)O)C)O)C)C)O)C)C; CC[C@@H]\1
    CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)CC[C
    @@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=
    C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H](
    [C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1
    )C)O)(C)O)C)O)C)C)O)C)C; CC[CH]1CC[CH]2O
    [C]3(CC[CH](C)[CH](C[CH](C)O)O3)[CH](C)[
    CH](OC(=O)C=C[CH](C)[CH](O)[CH](C)C(=O)[
    CH](C)[CH](O)[CH](C)C(=O)[C](C)(O)[CH](O
    )[CH](C)CC=CC=C1)[CH]2C; CC[C@@H]/1CC[C@
    @H]2O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O
    3)[C@@H](C)[C@H](OC(=O)/C=C/[C@H](C)[C@@
    H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]
    (C)C(=O)[C@](C)(O)[C@@H](O)[C@H](C)C\C=C
    \C=C/1)[C@@H]2C; O=C2C(O)(C)C(O)C(C)CC=C
    C=CC(CC)CCC3OC1(OC(C(CC1)C)CC(O)C)C(C)C(
    OC(=O)C=CC(C)C(O)C(C(=O)C(C)C(O)C2C)C)C3
    C    		 Oligomycin A;
    (1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27R,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,9,13-trione
    23464
    EFP
    CHEMBL576502    		 1 C18 H22 N4 O3 InChI=1S/C18H22N4O3/c1-12
    (23)20-14-8-15(9-14)22-10
    -17(19-11-22)21-18(24)7-1
    3-3-5-16(25-2)6-4-13/h3-6
    ,10-11,14-15H,7-9H2,1-2H3
    ,(H,20,23)(H,21,24)/t14-,
    15+;
    PUVVKKBHOWNLRX-GASCZTMLSA-N    		 O=C(NC3CC(n1cc(nc1)NC(=O)Cc2ccc(OC)cc2)C
    3)C; COc1ccc(CC(=O)Nc2cn(cn2)[CH]3C[CH](
    C3)NC(C)=O)cc1; CC(=O)NC1CC(C1)n2cc(nc2)
    NC(=O)Cc3ccc(cc3)OC; COc1ccc(CC(=O)Nc2cn
    (cn2)[C@@H]3C[C@@H](C3)NC(C)=O)cc1    		 N-{1-[cis-3-(acetylamino)cyclobutyl]-1H-imidazol-4-yl}-2-(4-methoxyphenyl)acetamide
    23465
    EFQ
    CHEMBL571781
    ZINC000100752264    		 1 C16 H19 N3 O3 InChI=1S/C16H19N3O3/c1-22
    -14-4-2-11(3-5-14)6-16(21
    )18-15-9-19(10-17-15)12-7
    -13(20)8-12/h2-5,9-10,12-
    13,20H,6-8H2,1H3,(H,18,21
    )/t12-,13+;
    SVPUOZWGAJVQMQ-BETUJISGSA-N    		 COc1ccc(CC(=O)Nc2cn(cn2)[CH]3C[CH](O)C3)
    cc1; O=C(Nc1ncn(c1)C2CC(O)C2)Cc3ccc(OC)c
    c3; COc1ccc(cc1)CC(=O)Nc2cn(cn2)C3CC(C3)
    O; COc1ccc(CC(=O)Nc2cn(cn2)[C@H]3C[C@@H]
    (O)C3)cc1    		 N-[1-(cis-3-hydroxycyclobutyl)-1H-imidazol-4-yl]-2-(4-methoxyphenyl)acetamide
    23466
    EFR
    CHEMBL4779672    		 1 C11 H20 N2 O2 S InChI=1S/C11H20N2O2S/c1-8
    (7-16)11(15)13-4-2-9(3-5-
    13)6-10(12)14/h8-9,16H,2-
    7H2,1H3,(H2,12,14)/t8-/m1
    /s1;
    MLLZAZRBSAVWPR-MRVPVSSYSA-N    		 C[C@H](CS)C(=O)N1CCC(CC1)CC(N)=O; CC(CS)
    C(=O)N1CCC(CC1)CC(=O)N; C[C@H](CS)C(=O)N
    1CCC(CC1)CC(=O)N; C[CH](CS)C(=O)N1CCC(CC
    1)CC(N)=O    		 2-[1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidin-4-yl]ethanamide
    23467
    EFS
    DB03822
    ZINC000005575803    		 9 C2 H7 O4 P InChI=1S/C2H7O4P/c1-2-6-7
    (3,4)5/h2H2,1H3,(H2,3,4,5
    );
    ZJXZSIYSNXKHEA-UHFFFAOYSA-N    		 O=P(O)(O)OCC; CCOP(=O)(O)O; CCO[P](O)(O)
    =O    		 ETHYL DIHYDROGEN PHOSPHATE
    23468
    EFT
    ZINC000084722812    		 1 C16 H19 N3 O InChI=1S/C16H19N3O/c17-10
    -12(8-11-4-2-1-3-5-11)16-
    14-7-6-13(20)9-15(14)18-1
    9-16/h6-7,9,11-12,20H,1-5
    ,8H2,(H,18,19)/t12-/m0/s1;
    AOMNIOAFHKBEKZ-LBPRGKRZSA-N    		 Oc1ccc2c([nH]nc2[CH](CC3CCCCC3)C#N)c1; N
    #CC(c2nnc1cc(O)ccc12)CC3CCCCC3; c1cc2c(c
    c1O)[nH]nc2C(CC3CCCCC3)C#N; Oc1ccc2c([nH
    ]nc2[C@@H](CC3CCCCC3)C#N)c1; c1cc2c(cc1O
    )[nH]nc2[C@@H](CC3CCCCC3)C#N    		 (2R)-3-cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)propanenitrile
    23469
    EFU
    CHEMBL2042870
    ZINC000084655222    		 1 C24 H23 N3 O2 InChI=1S/C24H23N3O2/c1-16
    -7-6-10-18(11-16)12-21-19
    -13-20(23(28)14-22(19)26-
    25-21)24(29)27(2)15-17-8-
    4-3-5-9-17/h3-11,13-14,28
    H,12,15H2,1-2H3,(H,25,26);
    JTCGRDMMRLTULM-UHFFFAOYSA-N    		 O=C(c1cc2c(cc1O)nnc2Cc3cccc(c3)C)N(Cc4cc
    ccc4)C; Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O
    )C(=O)N(C)Cc4ccccc4; CN(Cc1ccccc1)C(=O)c
    2cc3c(Cc4cccc(C)c4)n[nH]c3cc2O    		 N-benzyl-6-hydroxy-N-methyl-3-(3-methylbenzyl)-1H-indazole-5-carboxamide
    23470
    EFV
    CHEMBL4127784    		 1 C19 H16 N6 O3 InChI=1S/C19H16N6O3/c1-27
    -17-7-12(8-21-18(17)28-2)
    15-4-3-14-16(23-15)11-25(
    19(14)26)13-9-22-24(10-13
    )6-5-20/h3-4,7-10H,6,11H2
    ,1-2H3;
    GJYZEKGSGNPMLK-UHFFFAOYSA-N    		 COc1cc(cnc1OC)c2ccc3c(n2)CN(C3=O)c4cnn(c
    4)CC#N; COc1c(ncc(c1)c3ccc2C(N(Cc2n3)c4c
    n(nc4)CC#N)=O)OC; COc1cc(cnc1OC)c2ccc3C(
    =O)N(Cc3n2)c4cnn(CC#N)c4    		 {4-[2-(5,6-dimethoxypyridin-3-yl)-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-1H-pyrazol-1-yl}acetonitrile
    23471
    EFW
    ZINC000348228664    		 1 C11 H15 N3 O2 InChI=1S/C11H15N3O2/c12-1
    1(16)7-1-4-10(13-6-7)14-8
    -2-3-9(15)5-8/h1,4,6,8-9,
    15H,2-3,5H2,(H2,12,16)(H,
    13,14)/t8-,9-/m1/s1;
    PLJXPUZSPCVRPI-RKDXNWHRSA-N    		 c1cc(ncc1C(=O)N)NC2CCC(C2)O; NC(=O)c1ccc
    (N[C@@H]2CC[C@@H](O)C2)nc1; c1cc(ncc1C(=
    O)N)N[C@@H]2CC[C@H](C2)O; O=C(c2cnc(NC1C
    C(O)CC1)cc2)N; NC(=O)c1ccc(N[CH]2CC[CH](
    O)C2)nc1    		 6-{[(1R,3R)-3-hydroxycyclopentyl]amino}pyridine-3-carboxamide
    23472
    EFX
    CHEMBL4163232
    ZINC000016947615    		 4 C15 H12 O4 InChI=1S/C15H12O4/c1-19-1
    5(18)13-7-3-5-11(9-13)10-
    4-2-6-12(8-10)14(16)17/h2
    -9H,1H3,(H,16,17);
    CJWQBLCGSMIQJV-UHFFFAOYSA-N    		 COC(=O)c1cccc(c1)c2cccc(c2)C(O)=O; COC(=
    O)c1cccc(c1)c2cccc(c2)C(=O)O    		 3-(3-methoxycarbonylphenyl)benzoic acid
    23473
    EFY
    ZINC000213550668    		 1 C25 H29 N3 O3 InChI=1S/C25H29N3O3/c1-24
    (2,3)18-9-6-8-17(14-18)22
    (29)26-16-25(12-4-5-13-25
    )27-23(30)19-10-7-11-21-2
    0(19)15-31-28-21/h6-11,14
    -15H,4-5,12-13,16H2,1-3H3
    ,(H,26,29)(H,27,30);
    ZVPHHRCZSPAOCC-UHFFFAOYSA-N    		 CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)
    c3cccc4nocc34; O=C(c1cccc(c1)C(C)(C)C)NC
    C4(NC(=O)c2cccc3nocc23)CCCC4; CC(C)(C)c1
    cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4c3c
    on4    		 N-(1-{[(3-tert-butylbenzoyl)amino]methyl}cyclopentyl)-2,1-benzoxazole-4-carboxamide
    23474
    EFZ
    CHEMBL223228
    DB00625
    ZINC000002020233    		 11 C14 H9 Cl F3 N O2 InChI=1S/C14H9ClF3NO2/c15
    -9-3-4-11-10(7-9)13(14(16
    ,17)18,21-12(20)19-11)6-5
    -8-1-2-8/h3-4,7-8H,1-2H2,
    (H,19,20)/t13-/m0/s1;
    XPOQHMRABVBWPR-ZDUSSCGKSA-N    		 c1cc2c(cc1Cl)[C@@](OC(=O)N2)(C#CC3CC3)C(
    F)(F)F; FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc
    12)C#CC3CC3; FC(F)(F)C3(C#CC1CC1)OC(=O)N
    c2c3cc(Cl)cc2; FC(F)(F)[C]1(OC(=O)Nc2ccc
    (Cl)cc12)C#CC3CC3; c1cc2c(cc1Cl)C(OC(=O)
    N2)(C#CC3CC3)C(F)(F)F    		 (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE;
    DMP-266;
    Efavirenz
    23475
    EG0
    CHEMBL4793896    		 1 C11 H19 N O3 S InChI=1S/C11H19NO3S/c1-8(
    7-16)11(15)12-4-2-9(3-5-1
    2)6-10(13)14/h8-9,16H,2-7
    H2,1H3,(H,13,14)/t8-/m1/s
    1;
    FPXOJLHTOWZYDD-MRVPVSSYSA-N    		 C[CH](CS)C(=O)N1CCC(CC1)CC(O)=O; C[C@H](
    CS)C(=O)N1CCC(CC1)CC(=O)O; C[C@H](CS)C(=
    O)N1CCC(CC1)CC(O)=O; CC(CS)C(=O)N1CCC(CC
    1)CC(=O)O    		 2-[1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidin-4-yl]ethanoic acid
    23476
    EG1
    CHEMBL1160416
    ZINC000003871520    		 1 C15 H24 N4 O6 S InChI=1S/C15H24N4O6S/c16-
    11-14(20)18-5-7-24-9-10-2
    5-8-6-19-15(21)12-1-3-13(
    4-2-12)26(17,22)23/h1-4H,
    5-11,16H2,(H,18,20)(H,19,
    21)(H2,17,22,23);
    OIKKGRHOXPAPMW-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccc(C(=O)NCCOCCOCCNC(=O)CN)c
    c1; c1cc(ccc1C(=O)NCCOCCOCCNC(=O)CN)S(=O
    )(=O)N; NCC(=O)NCCOCCOCCNC(=O)c1ccc(cc1)
    [S](N)(=O)=O    		 AMINOMETHYLENECARBONYLAMINODI(ETHYLOXY)ETHYLAMINOCARBONYLBENZENESULFONAMIDE
    23477
    EG2
    DB02535    		 1 C13 H21 N3 O5 S InChI=1S/C13H21N3O5S/c14-
    5-7-20-9-10-21-8-6-16-13(
    17)11-1-3-12(4-2-11)22(15
    ,18)19/h1-4H,5-10,14H2,(H
    ,16,17)(H2,15,18,19);
    QGGYVKRXFQLYQD-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccc(C(=O)NCCOCCOCCN)cc1; c1c
    c(ccc1C(=O)NCCOCCOCCN)S(=O)(=O)N; NCCOCC
    OCCNC(=O)c1ccc(cc1)[S](N)(=O)=O    		 AMINODI(ETHYLOXY)ETHYLAMINOCARBONYLBENZENESULFONAMIDE
    23478
    EG3
    CHEMBL1160965
    DB07710
    ZINC000053293458    		 1 C22 H30 N4 O6 S InChI=1S/C22H30N4O6S/c23-
    20(16-17-4-2-1-3-5-17)22(
    28)26-11-13-32-15-14-31-1
    2-10-25-21(27)18-6-8-19(9
    -7-18)33(24,29)30/h1-9,20
    H,10-16,23H2,(H,25,27)(H,
    26,28)(H2,24,29,30)/t20-/
    m0/s1;
    QNZDHHNWUXIYOH-FQEVSTJZSA-N    		 c1ccc(cc1)C[C@@H](C(=O)NCCOCCOCCNC(=O)c2
    ccc(cc2)S(=O)(=O)N)N; N[C@@H](Cc1ccccc1)
    C(=O)NCCOCCOCCNC(=O)c2ccc(cc2)[S](N)(=O)
    =O; O=S(=O)(N)c1ccc(cc1)C(=O)NCCOCCOCCNC
    (=O)C(N)Cc2ccccc2; N[CH](Cc1ccccc1)C(=O)
    NCCOCCOCCNC(=O)c2ccc(cc2)[S](N)(=O)=O; c
    1ccc(cc1)CC(C(=O)NCCOCCOCCNC(=O)c2ccc(cc
    2)S(=O)(=O)N)N    		 PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAMINOCARBONYLBENZENESULFONAMIDE
    23479
    EG5    		 1 C35 H40 Cl N5 O7 InChI=1S/C35H40ClN5O7/c1-
    20(42)37-26(19-22-5-2-3-6
    -25(22)36)30(43)39-17-4-1
    5-35(39)16-13-24-9-11-27(
    41(24)34(35)48)31(44)38-1
    8-14-21-7-8-23-10-12-28(3
    3(46)47)40(23)32(45)29(21
    )38/h2-3,5-8,13,16,21,23-
    24,26-29H,4,9-12,14-15,17
    -19H2,1H3,(H,37,42)(H,46,
    47)/t21-,23-,24-,26-,27-,
    28+,29-,35+/m0/s1;
    AYDUPBNKBXOHLZ-LMFSJQDSSA-N    		 CC(=O)N[CH](Cc1ccccc1Cl)C(=O)N2CCC[C]23C
    =C[CH]4CC[CH](N4C3=O)C(=O)N5CC[CH]6C=C[C
    H]7CC[CH](N7C(=O)[CH]56)C(O)=O; CC(=O)N[
    C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@
    @H]4CC[C@H](N4C3=O)C(=O)N5CC[C@H]6[C@H]5
    C(=O)N7[C@H](CC[C@@H]7C(=O)O)C=C6; CC(=O
    )NC(Cc1ccccc1Cl)C(=O)N2CCCC23C=CC4CCC(N4
    C3=O)C(=O)N5CCC6C5C(=O)N7C(CCC7C(=O)O)C=
    C6; CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC
    [C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC
    [C@@H]6C=C[C@H]7CC[C@@H](N7C(=O)[C@@H]56
    )C(O)=O    		 (3~{S},7~{R},10~{R},13~{R})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
    23480
    EG6    		 1 C15 H13 F3 N2 O4 S InChI=1S/C15H13F3N2O4S/c1
    -7-11(12(22)20-10(6-21)14
    (23)24)25-13(19-7)8-2-4-9
    (5-3-8)15(16,17)18/h2-5,1
    0,21H,6H2,1H3,(H,20,22)(H
    ,23,24);
    YJGBVICLINVYSP-UHFFFAOYSA-N    		 Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NC(CO
    )C(=O)O; Cc1nc(sc1C(=O)N[CH](CO)C(O)=O)c
    2ccc(cc2)C(F)(F)F; Cc1nc(sc1C(=O)N[C@@H]
    (CO)C(O)=O)c2ccc(cc2)C(F)(F)F; O=C(O)C(N
    C(=O)c1sc(nc1C)c2ccc(cc2)C(F)(F)F)CO    		 N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-serine
    23481
    EG7
    CHEMBL5595518
    DB18019    		 1 C24 H26 Cl F2 N5 O2 InChI=1S/C24H26ClF2N5O2/c
    1-14-10-21(31-30-14)29-20
    -7-6-18(26)19(28-20)12-24
    (23(33)34)8-9-32(15(2)11-
    24)13-16-4-3-5-17(25)22(1
    6)27/h3-7,10,15H,8-9,11-1
    3H2,1-2H3,(H,33,34)(H2,28
    ,29,30,31)/t15-,24-/m1/s1;
    YQQZZYYQTCPEAS-OYLFLEFRSA-N    		 Cc1cc(n[nH]1)Nc2ccc(c(n2)C[C@]3(CCN([C@@
    H](C3)C)Cc4cccc(c4F)Cl)C(=O)O)F; Cc1cc(n
    [nH]1)Nc2ccc(c(n2)CC3(CCN(C(C3)C)Cc4cccc
    (c4F)Cl)C(=O)O)F; C[C@@H]1C[C@](CCN1Cc2c
    ccc(Cl)c2F)(Cc3nc(Nc4cc(C)[nH]n4)ccc3F)C
    (O)=O; c1(cccc(c1F)Cl)CN2CCC(C(=O)O)(CC2
    C)Cc3c(ccc(n3)Nc4cc(C)nn4)F; C[CH]1C[C](
    CCN1Cc2cccc(Cl)c2F)(Cc3nc(Nc4cc(C)[nH]n4
    )ccc3F)C(O)=O    		 (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid
    23482
    EG8
    CHEMBL3547100
    ZINC000263621229    		 6 C17 H20 N6 InChI=1S/C17H20N6/c1(3-15
    -4-2-8-19-13-15)7-18-9-5-
    16-6-10-21-17(22-16)23-12
    -11-20-14-23/h2,4,6,8,10-
    14,18H,1,3,5,7,9H2;
    XOWPXRYZDHLBEA-UHFFFAOYSA-N    		 c1cc(cnc1)CCCNCCc2ccnc(n2)n3ccnc3; C(CNC
    Cc1ccnc(n1)n2ccnc2)Cc3cccnc3; n1ccc(nc1n
    2ccnc2)CCNCCCc3cccnc3    		 N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}-3-(pyridin-3-yl)propan-1-amine;
    N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(pyridin-3-yl)propan-1-amine
    23483
    EGA
    CHEMBL4066285
    ZINC000013544857    		 0 C8 H16 O6 InChI=1S/C8H16O6/c1-2-13-
    8-7(12)6(11)5(10)4(3-9)14
    -8/h4-12H,2-3H2,1H3/t4-,5
    +,6+,7-,8-/m1/s1;
    WYUFTYLVLQZQNH-DWOUCZDBSA-N    		 CCOC1C(C(C(C(O1)CO)O)O)O; CCO[C@H]1[C@@H
    ]([C@H]([C@H]([C@H](O1)CO)O)O)O; CCO[CH]
    1O[CH](CO)[CH](O)[CH](O)[CH]1O; O(CC)C1O
    C(C(O)C(O)C1O)CO; CCO[C@@H]1O[C@H](CO)[C
    @H](O)[C@H](O)[C@H]1O    		 ethyl beta-D-galactopyranoside;
    ethyl beta-D-galactoside;
    ethyl D-galactoside;
    ethyl galactoside
    23484
    EGB
    CHEMBL1213955
    ZINC000022309237    		 2 C16 H18 N2 O2 S InChI=1S/C16H18N2O2S/c1-1
    6(2)7-11-13(12(20)8-16)14
    (18-15(21)17-11)9-4-3-5-1
    0(19)6-9/h3-6,14,19H,7-8H
    2,1-2H3,(H2,17,18,21)/t14
    -/m0/s1;
    RUOOPLOUUAYNPY-AWEZNQCLSA-N    		 CC1(CC2=C([C@@H](NC(=S)N2)c3cccc(c3)O)C(
    =O)C1)C; O=C3C1=C(NC(=S)NC1c2cccc(O)c2)C
    C(C3)(C)C; CC1(CC2=C(C(NC(=S)N2)c3cccc(c
    3)O)C(=O)C1)C; CC1(C)CC(=O)C2=C(C1)NC(=S
    )N[CH]2c3cccc(O)c3; CC1(C)CC(=O)C2=C(C1)
    NC(=S)N[C@H]2c3cccc(O)c3    		 (4S)-4-(3-HYDROXYPHENYL)-7,7-DIMETHYL-2-THIOXO-2,3,4,6,7,8-HEXAHYDROQUINAZOLIN-5(1H)-ONE
    23485
    EGC
    ZINC000039470915    		 9 C32 H58 O10 InChI=1S/C32H58O10/c1-31(
    2,3)28-32(4,5)29-6-8-30(9
    -7-29)42-27-26-41-25-24-4
    0-23-22-39-21-20-38-19-18
    -37-17-16-36-15-14-35-13-
    12-34-11-10-33/h6-9,33H,1
    0-28H2,1-5H3;
    VJYAJQFKKLYARJ-UHFFFAOYSA-N    		 CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCC
    OCCOCCOCCO)cc1; CC(C)(C)CC(C)(C)c1ccc(cc
    1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO; O(c1ccc(
    cc1)C(C)(C)CC(C)(C)C)CCOCCOCCOCCOCCOCCOC
    COCCOCCO    		 2-(2-{2-[2-(2-{2-[2-(2-{2-[4-(1,1,3,3-TETRAMETHYL-BUTYL)-PHENOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOX Y}-ETHOXY)-ETHANOL;
    TRITON X-100
    23486
    EGD
    ZINC000002016764    		 0 C3 H9 N3 InChI=1S/C3H9N3/c1-2-6-3(
    4)5/h2H2,1H3,(H4,4,5,6);
    KEWLVUBYGUZFKX-UHFFFAOYSA-N    		 [H]N=C(N)NCC; CCNC(N)=N; [N@H]=C(N)NCC;
    [H]/N=C(\N)/NCC    		 N-ETHYLGUANIDINE
    23487
    EGE    		 1 C18 H15 N5 O5 S InChI=1S/C18H15N5O5S/c19-
    14-10-16(24)13(18(25)26)9
    -15(14)22-21-11-4-6-12(7-
    5-11)29(27,28)23-17-3-1-2
    -8-20-17/h1-10,24H,19H2,(
    H,20,23)(H,25,26)/b22-21+;
    KIEQFSOPBAHUOM-QURGRASLSA-N    		 c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N=Nc3cc(c(
    cc3N)O)C(=O)O; Nc1cc(O)c(cc1N=Nc2ccc(cc2
    )[S](=O)(=O)Nc3ccccn3)C(O)=O; c1ccnc(c1)
    NS(=O)(=O)c2ccc(cc2)/N=N/c3cc(c(cc3N)O)C
    (=O)O    		 4-azanyl-2-oxidanyl-5-[(~{E})-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
    23488
    EGF    		 1 C33 H41 N5 O8 InChI=1S/C33H41N5O8/c1-20
    (2)27(36-31(41)25-18-21(3
    )46-38-25)32(42)37-28-29(
    22-10-6-4-7-11-22)45-17-9
    -5-8-16-44-26(39)13-12-24
    (35-33(28)43)19-23-14-15-
    34-30(23)40/h4-8,10-13,18
    ,20,23-24,27-29H,9,14-17,
    19H2,1-3H3,(H,34,40)(H,35
    ,43)(H,36,41)(H,37,42)/b8
    -5+,13-12-/t23-,24+,27-,2
    8-,29-/m0/s1;
    XPQNIWALCQRNAP-GPCDZKPZSA-N    		 Cc1cc(no1)C(=O)NC(C(C)C)C(=O)NC2C(OCCC=C
    COC(=O)C=CC(NC2=O)CC3CCNC3=O)c4ccccc4; C
    C(C)[CH](NC(=O)c1cc(C)on1)C(=O)N[CH]2[CH
    ](OCCC=CCOC(=O)C=C[CH](C[CH]3CCNC3=O)NC2
    =O)c4ccccc4; CC(C)[C@H](NC(=O)c1cc(C)on1
    )C(=O)N[C@H]2[C@@H](OCC/C=C/COC(=O)\C=C/
    [C@H](C[C@@H]3CCNC3=O)NC2=O)c4ccccc4; Cc
    1cc(no1)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]2[
    C@@H](OCC/C=C/COC(=O)/C=C\[C@@H](NC2=O)C
    [C@@H]3CCNC3=O)c4ccccc4    		 ~{N}-[(2~{S})-1-[[(2~{S},3~{S},6~{S},7~{Z},12~{E})-4,9-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-2-phenyl-1,10-dioxa-5-azacyclopentadeca-7,12-dien-3-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
    23489
    EGG
    CHEMBL297453
    DB12116    		 0 C22 H18 O11 InChI=1S/C22H18O11/c23-10
    -5-12(24)11-7-18(33-22(31
    )9-3-15(27)20(30)16(28)4-
    9)21(32-17(11)6-10)8-1-13
    (25)19(29)14(26)2-8/h1-6,
    18,21,23-30H,7H2/t18-,21-
    /m1/s1;
    WMBWREPUVVBILR-WIYYLYMNSA-N    		 c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(c
    c3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O; Oc1cc(
    O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H
    ](Oc2c1)c4cc(O)c(O)c(O)c4; c1c(cc(c(c1O)
    O)O)C2C(Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c
    (c4)O)O)O; Oc1cc(O)c2C[CH](OC(=O)c3cc(O)
    c(O)c(O)c3)[CH](Oc2c1)c4cc(O)c(O)c(O)c4;
    O=C(OC2Cc3c(OC2c1cc(O)c(O)c(O)c1)cc(O)c
    c3O)c4cc(O)c(O)c(O)c4    		 (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate;
    epigallocatechin 3-gallate
    23490
    EGH
    ZINC000002469612    		 1 C18 H17 Br F N O4 InChI=1S/C18H17BrFNO4/c1-
    23-14-8-13-16(18(25-3)17(
    14)24-2)11(7-15(22)21-13)
    10-6-9(19)4-5-12(10)20/h4
    -6,8,11H,7H2,1-3H3,(H,21,
    22)/t11-/m0/s1;
    PWBKGPVHXOKOOE-NSHDSACASA-N    		 COc1cc2c(c(c1OC)OC)[C@@H](CC(=O)N2)c3cc(
    ccc3F)Br; COc1cc2NC(=O)C[CH](c3cc(Br)ccc
    3F)c2c(OC)c1OC; COc1cc2NC(=O)C[C@@H](c3c
    c(Br)ccc3F)c2c(OC)c1OC; COc1cc2c(c(c1OC)
    OC)C(CC(=O)N2)c3cc(ccc3F)Br    		 (4~{R})-4-(5-bromanyl-2-fluoranyl-phenyl)-5,6,7-trimethoxy-3,4-dihydro-1~{H}-quinolin-2-one
    23491
    EGI
    ZINC000001735154    		 1 C7 H7 N O4 S InChI=1S/C7H7NO4S/c1-2-12
    -7(9)5-3-4-6(13-5)8(10)11
    /h3-4H,2H2,1H3;
    COLIROLDWDCDLN-UHFFFAOYSA-N    		 CCOC(=O)c1ccc(s1)[N+](=O)[O-]; CCOC(=O)c
    1sc(cc1)[N+]([O-])=O    		 ethyl 5-nitrothiophene-2-carboxylate
    23492
    EGJ    		 1 C27 H26 Cl F N4 O2 S InChI=1S/C27H26ClFN4O2S/c
    1-17-14-27(25(34)35,9-11-
    33(17)16-19-6-4-8-21(28)2
    4(19)29)15-22-20-7-3-2-5-
    18(20)13-23(31-22)32-26-3
    0-10-12-36-26/h2-8,10,12-
    13,17H,9,11,14-16H2,1H3,(
    H,34,35)(H,30,31,32)/t17-
    ,27+/m0/s1;
    GKVNGMCPNCGMBE-CBZJRKILSA-N    		 C[CH]1C[C](CCN1Cc2cccc(Cl)c2F)(Cc3nc(Nc4
    sccn4)cc5ccccc35)C(O)=O; C[C@H]1C[C@](CC
    N1Cc2cccc(Cl)c2F)(Cc3nc(Nc4sccn4)cc5cccc
    c35)C(O)=O; c5ccc(CN1CCC(C(O)=O)(CC1C)Cc
    2c4ccccc4cc(n2)Nc3sccn3)c(c5Cl)F; CC1CC(
    CCN1Cc2cccc(c2F)Cl)(Cc3c4ccccc4cc(n3)Nc5
    nccs5)C(=O)O; C[C@H]1C[C@](CCN1Cc2cccc(c
    2F)Cl)(Cc3c4ccccc4cc(n3)Nc5nccs5)C(=O)O    		 (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid
    23493
    EGK    		 1 C16 H18 F3 N3 InChI=1S/C16H18F3N3/c17-1
    6(18,19)13-5-1-2-6-15(13)
    21-14-7-3-4-11-8-22(10-20
    )9-12(11)14/h1-2,5-6,11-1
    2,14,21H,3-4,7-9H2/t11-,1
    2+,14-/m1/s1;
    BAWNDWQWOFOQKR-MBNYWOFBSA-N    		 c1ccc(c(c1)C(F)(F)F)NC2CCCC3C2CN(C3)C#N;
    FC(F)(F)c1ccccc1N[CH]2CCC[CH]3CN(C[CH]2
    3)C#N; FC(F)(F)c1ccccc1NC1CCCC2CN(CC21)C
    #N; c1ccc(c(c1)C(F)(F)F)N[C@@H]2CCC[C@H]
    3[C@@H]2CN(C3)C#N; FC(F)(F)c1ccccc1N[C@@
    H]2CCC[C@@H]3CN(C[C@H]23)C#N    		 (3aR,4R,7aS)-4-[2-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile
    23494
    EGL
    CHEMBL457299    		 0 C2 H6 O2 InChI=1/C2H6O2/c3-1-2-4/h
    3-4H,1-2H2;
    LYCAIKOWRPUZTN-UHFFFAOYAD    		 OCCO; C(CO)O ETHYLENE GLYCOL
    23495
    EGM
    CHEMBL100768
    ZINC000000132913    		 9 C9 H10 O2 InChI=1S/C9H10O2/c1-2-7-3
    -5-8(6-4-7)9(10)11/h3-6H,
    2H2,1H3,(H,10,11);
    ZQVKTHRQIXSMGY-UHFFFAOYSA-N    		 CCc1ccc(cc1)C(=O)O; O=C(O)c1ccc(cc1)CC;
    CCc1ccc(cc1)C(O)=O    		 4-ethylbenzoic acid
    23496
    EGN    		 1 C23 H32 N3 O2 S InChI=1S/C23H31N3O2S/c1-2
    -26-20-11-7-6-10-19(20)21
    (16-22(26)27)29-17-23(28)
    25-14-12-24(13-15-25)18-8
    -4-3-5-9-18/h6-7,10-11,16
    ,18H,2-5,8-9,12-15,17H2,1
    H3/p+1;
    ZOILQSINXFCIAF-UHFFFAOYSA-O    		 CCN1c2ccccc2C(=CC1=O)SCC(=O)N3CC[NH+](CC
    3)C4CCCCC4; CCN1C(=O)C=C(SCC(=O)N2CC[NH+
    ](CC2)C3CCCCC3)c4ccccc14    		 4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]sulfanyl-1-ethyl-quinolin-2-one
    23497
    EGO    		 2 C24 H18 Cl F N2 O3 InChI=1S/C24H18ClFN2O3/c1
    -15-13-27-28(23(15)17-7-9
    -20(25)21(26)11-17)18-8-1
    0-22(19(12-18)24(29)30)31
    -14-16-5-3-2-4-6-16/h2-13
    H,14H2,1H3,(H,29,30);
    NWWKXTLGLBRUHA-UHFFFAOYSA-N    		 Cc1cnn(c2ccc(OCc3ccccc3)c(c2)C(O)=O)c1c4
    ccc(Cl)c(F)c4; Cc1cnn(c1c2ccc(c(c2)F)Cl)
    c3ccc(c(c3)C(=O)O)OCc4ccccc4    		 5-[5-(4-chloranyl-3-fluoranyl-phenyl)-4-methyl-pyrazol-1-yl]-2-phenylmethoxy-benzoic acid
    23498
    EGP
    CHEMBL4163317    		 4 C31 H39 N7 O2 S InChI=1S/C31H39N7O2S/c1-3
    5-10-12-36(13-11-35)20-24
    -21-38(22-30(39)37-14-16-
    40-17-15-37)29-18-25(6-7-
    27(24)29)34-31(41)32-9-8-
    23-19-33-28-5-3-2-4-26(23
    )28/h2-7,18-19,21,33H,8-1
    7,20,22H2,1H3,(H2,32,34,4
    1);
    KSDJEFBPBCSCLA-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2cn(c3c2ccc(c3)NC(=S)NCCc4c
    [nH]c5c4cccc5)CC(=O)N6CCOCC6; CN1CCN(CC1
    )Cc2cn(CC(=O)N3CCOCC3)c4cc(NC(=S)NCCc5c[
    nH]c6ccccc56)ccc24; n2(cc(CN1CCN(C)CC1)c
    3ccc(cc23)NC(NCCc4cnc5ccccc45)=S)CC(=O)N
    6CCOCC6    		 N-[2-(1H-indol-3-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-yl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-6-yl}thiourea
    23499
    EGR
    CHEMBL453196
    ZINC000000021790    		 4 C9 H10 O5 InChI=1S/C9H10O5/c1-2-14-
    9(13)5-3-6(10)8(12)7(11)4
    -5/h3-4,10-12H,2H2,1H3;
    VFPFQHQNJCMNBZ-UHFFFAOYSA-N    		 CCOC(=O)c1cc(O)c(O)c(O)c1; CCOC(=O)c1cc(
    c(c(c1)O)O)O; O=C(OCC)c1cc(O)c(O)c(O)c1    		 ethyl 3,4,5-trihydroxybenzoate;
    ethyl gallate
    23500
    EGT
    CHEMBL47386
    DB03823
    ZINC000003870336    		 3 C15 H14 O7 InChI=1S/C15H14O7/c16-7-3
    -9(17)8-5-12(20)15(22-13(
    8)4-7)6-1-10(18)14(21)11(
    19)2-6/h1-4,12,15-21H,5H2
    /t12-,15-/m1/s1;
    XMOCLSLCDHWDHP-IUODEOHRSA-N    		 c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(c
    c3O2)O)O)O; O[C@@H]1Cc2c(O)cc(O)cc2O[C@@
    H]1c3cc(O)c(O)c(O)c3; Oc1cc(cc(O)c1O)C3O
    c2cc(O)cc(O)c2CC3O; c1c(cc(c(c1O)O)O)C2C
    (Cc3c(cc(cc3O2)O)O)O; O[CH]1Cc2c(O)cc(O)
    cc2O[CH]1c3cc(O)c(O)c(O)c3    		 2-(3,4,5-TRIHYDROXY-PHENYL)-CHROMAN-3,5,7-TRIOL;
    EPIGALLOCATECHIN
    23501
    EGU    		 2 C21 H16 Cl2 F N3 O4 S InChI=1S/C21H16Cl2FN3O4S/
    c1-26(16-7-14(22)15(24)6-
    13(16)20(29)30)19(28)17-1
    8(23)32-21(25-17)27-8-10-
    3-4-12(31-2)5-11(10)9-27/
    h3-7H,8-9H2,1-2H3,(H,29,3
    0);
    LTJYYDAAQPZAGJ-UHFFFAOYSA-N    		 CN(c1cc(c(cc1C(=O)O)F)Cl)C(=O)c2c(sc(n2)
    N3Cc4ccc(cc4C3)OC)Cl; COc1ccc2CN(Cc2c1)c
    3sc(Cl)c(n3)C(=O)N(C)c4cc(Cl)c(F)cc4C(O)
    =O    		 4-chloranyl-2-[[5-chloranyl-2-(5-methoxy-1,3-dihydroisoindol-2-yl)-1,3-thiazol-4-yl]carbonyl-methyl-amino]-5-fluoranyl-benzoic acid
    23502
    EGV    		 8 C6 H11 N3 O4 InChI=1S/C6H11N3O4/c7-6(8
    )9-2-3(10)1-4(11)5(12)13/
    h3,10H,1-2H2,(H,12,13)(H4
    ,7,8,9)/t3-/m0/s1;
    RPBOKETVUMOUHD-VKHMYHEASA-N    		 C(C(CNC(=N)N)O)C(=O)C(=O)O; NC(=N)NC[CH]
    (O)CC(=O)C(O)=O; NC(=N)NC[C@@H](O)CC(=O)
    C(O)=O; C(O)(C(CC(CNC(=N)\N)O)=O)=O; [H]
    /N=C(/N)\NC[C@H](CC(=O)C(=O)O)O    		 (4S)-5-carbamimidamido-4-hydroxy-2-oxopentanoic acid
    23503
    EGW
    CHEMBL4129789    		 2 C25 H23 F N2 O3 InChI=1S/C25H23FN2O3/c26-
    21-8-4-17(5-9-21)18-12-14
    -28(15-13-18)25(30)20-2-1
    -3-23(16-20)31-22-10-6-19
    (7-11-22)24(27)29/h1-11,1
    6,18H,12-15H2,(H2,27,29);
    GKQVMMKXPPAKMY-UHFFFAOYSA-N    		 c1cc(cc(c1)Oc2ccc(cc2)C(=O)N)C(=O)N3CCC(
    CC3)c4ccc(cc4)F; NC(=O)c1ccc(Oc2cccc(c2)
    C(=O)N3CCC(CC3)c4ccc(F)cc4)cc1    		 4-[3-[4-(4-fluorophenyl)piperidin-1-yl]carbonylphenoxy]benzamide
    23504
    EGX
    CHEMBL4594851    		 2 C22 H19 N3 O2 InChI=1S/C22H19N3O2/c26-2
    1-17-4-1-2-5-18(17)22(27)
    20-16(6-3-7-19(20)21)14-1
    2-24-25(13-14)15-8-10-23-
    11-9-15/h1-7,12-13,15,23H
    ,8-11H2;
    RUCYSQLKCYBLDW-UHFFFAOYSA-N    		 O=C1c2ccccc2C(=O)c3c1cccc3c4cnn(c4)C5CCN
    CC5; c1ccc2c(c1)C(=O)c3cccc(c3C2=O)c4cnn
    (c4)C5CCNCC5    		 1-(1-piperidin-4-ylpyrazol-4-yl)anthracene-9,10-dione
    23505
    EGY    		 37 C33 H67 N O8 P InChI=1S/C33H66NO8P/c1-6-
    8-10-12-14-16-17-18-20-22
    -24-26-33(36)42-31(30-41-
    43(37,38)40-28-27-34(3,4)
    5)29-39-32(35)25-23-21-19
    -15-13-11-9-7-2/h31H,6-30
    H2,1-5H3/p+1/t31-/m1/s1;
    GGHWXDCJHDYMKO-WJOKGBTCSA-O    		 CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)C
    OP(=O)(O)OCC[N+](C)(C)C; CCCCCCCCCCCCCC(
    =O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OC
    C[N+](C)(C)C; CCCCCCCCCCCCCC(=O)O[CH](CO
    C(=O)CCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C
    )C; CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC
    CCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C; OP(=O
    )(OCC[N+](C)(C)C)OCC(COC(=O)CCCCCCCCCC)O
    C(=O)CCCCCCCCCCCCC    		 (4R,7R)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(undecanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphadocosan-1-aminium
    23506
    EGZ    		 1 C18 H25 N O13 S InChI=1S/C18H25NO13S/c20-
    2-6-8(22)10(24)11(25)17(3
    0-6)32-12-9(23)7(3-21)31-
    18-14(12)33-13-5(29-18)1-
    4(16(27)28)19-15(13)26/h4
    ,6-12,14,17-18,20-25H,1-3
    H2,(H,19,26)(H,27,28)/t4-
    ,6+,7+,8-,9-,10-,11+,12-,
    14+,17-,18+/m0/s1;
    KSBRDJCDBWXRJR-MOOBIBRYSA-N    		 C1[C@H](NC(=O)C2=C1O[C@@H]3[C@H](S2)[C@H
    ]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H
    ]([C@H]([C@H](O4)CO)O)O)O)C(=O)O; OC[CH]
    1O[CH](O[CH]2[CH](O)[CH](CO)O[CH]3OC4=C(
    S[CH]23)C(=O)N[CH](C4)C(O)=O)[CH](O)[CH]
    (O)[CH]1O; C1C(NC(=O)C2=C1OC3C(S2)C(C(C(
    O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)C(=O)O; O
    C[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO
    )O[C@H]3OC4=C(S[C@H]23)C(=O)N[C@@H](C4)C
    (O)=O)[C@H](O)[C@@H](O)[C@H]1O    		 (3~{R},5~{R},6~{S},7~{S},8~{R},13~{S})-5-(hydroxymethyl)-7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-11-oxidanylidene-2,4-dioxa-9-thia-12-azatricyclo[8.4.0.0^{3,8}]tetradec-1(10)-ene-13-carboxylic acid
    23507
    EH0    		 4 C28 H21 Cl F2 N2 O9 InChI=1S/C28H21ClF2N2O9/c
    29-17-10-16(20(34)11-21(1
    7)35)25-23(15-8-18(30)26(
    19(31)9-15)41-7-1-2-22(36
    )37)24(33-42-25)27(38)32-
    12-13-3-5-14(6-4-13)28(39
    )40/h3-6,8-11,34-35H,1-2,
    7,12H2,(H,32,38)(H,36,37)
    (H,39,40);
    SZFDJLAHDKEQBS-UHFFFAOYSA-N    		 c1cc(ccc1CNC(=O)c2c(c(on2)c3cc(c(cc3O)O)
    Cl)c4cc(c(c(c4)F)OCCCC(=O)O)F)C(=O)O; OC
    (=O)CCCOc1c(F)cc(cc1F)c2c(onc2C(=O)NCc3c
    cc(cc3)C(O)=O)c4cc(Cl)c(O)cc4O    		 4-[[[4-[3,5-bis(fluoranyl)-4-(4-oxidanyl-4-oxidanylidene-butoxy)phenyl]-5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]benzoic acid
    23508
    EH1
    CHEMBL3593500
    ZINC000001715188    		 2 C13 H16 O2 InChI=1S/C13H16O2/c14-13(
    15)12-8-6-11(7-9-12)10-4-
    2-1-3-5-10/h6-10H,1-5H2,(
    H,14,15);
    QCIWHVKGVVQHIY-UHFFFAOYSA-N    		 c1cc(ccc1C2CCCCC2)C(=O)O; C1(CCCCC1)c2cc
    c(C(=O)O)cc2; OC(=O)c1ccc(cc1)C2CCCCC2    		 4-cyclohexylbenzoic acid
    23509
    EH2
    CHEMBL5488950
    ZINC000000173532    		 1 C13 H10 O2 S InChI=1S/C13H10O2S/c14-13
    (15)12-6-2-1-4-10(12)7-8-
    11-5-3-9-16-11/h1-9H,(H,1
    4,15)/b8-7+;
    ISSJZCAENPGUEW-BQYQJAHWSA-N    		 c1ccc(c(c1)/C=C/c2cccs2)C(=O)O; OC(=O)c1
    ccccc1C=Cc2sccc2; OC(=O)c1ccccc1\C=C\c2s
    ccc2; c1ccc(c(c1)C=Cc2cccs2)C(=O)O    		 2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid
    23510
    EH3    		 2 C30 H34 Cl N3 O9 S InChI=1S/C30H34ClN3O9S/c1
    -44(40,41)34-12-10-21(11-
    13-34)42-20-8-6-18(7-9-20
    )26-27(29(37)32-16-17-2-4
    -19(5-3-17)30(38)39)33-43
    -28(26)22-14-23(31)25(36)
    15-24(22)35/h6-9,14-15,17
    ,19,21,35-36H,2-5,10-13,1
    6H2,1H3,(H,32,37)(H,38,39
    )/t17-,19+;
    AKZGGZLLGOJKMH-IZAXUBKRSA-N    		 C[S](=O)(=O)N1CCC(CC1)Oc2ccc(cc2)c3c(onc
    3C(=O)NC[C@H]4CC[C@H](CC4)C(O)=O)c5cc(Cl
    )c(O)cc5O; C[S](=O)(=O)N1CCC(CC1)Oc2ccc(
    cc2)c3c(onc3C(=O)NC[CH]4CC[CH](CC4)C(O)=
    O)c5cc(Cl)c(O)cc5O; CS(=O)(=O)N1CCC(CC1)
    Oc2ccc(cc2)c3c(onc3C(=O)NCC4CCC(CC4)C(=O
    )O)c5cc(c(cc5O)O)Cl    		 4-[[[5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]cyclohexane-1-carboxylic acid
    23511
    EH5    		 1 C46 H51 N3 O10 InChI=1S/C46H51N3O10/c1-5
    5-40-25-33(26-41(56-2)43(
    40)57-28-32-13-7-4-8-14-3
    2)44(52)47-36(23-30-11-5-
    3-6-12-30)37(50)27-48(21-
    19-31-17-18-38-39(24-31)5
    9-29-58-38)42(51)20-22-49
    -45(53)34-15-9-10-16-35(3
    4)46(49)54/h3-16,25-26,31
    ,36-39,50H,17-24,27-29H2,
    1-2H3,(H,47,52)/t31-,36-,
    37-,38?,39?/m0/s1;
    PJQGNNQTZMYXOB-HAMMGQCISA-N    		 O=C2c1ccccc1C(=O)N2CCC(=O)N(CC(O)C(NC(=O
    )c4cc(OC)c(OCc3ccccc3)c(OC)c4)Cc5ccccc5)
    CCC6CCC7OCOC7C6; COc1cc(cc(OC)c1OCc2cccc
    c2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CN(CC
    [C@@H]4CC[C@@H]5OCO[C@@H]5C4)C(=O)CCN6C(
    =O)c7ccccc7C6=O; COc1cc(cc(c1OCc2ccccc2)
    OC)C(=O)NC(Cc3ccccc3)C(CN(CCC4CCC5C(C4)O
    CO5)C(=O)CCN6C(=O)c7ccccc7C6=O)O; COc1cc
    (cc(OC)c1OCc2ccccc2)C(=O)N[CH](Cc3ccccc3
    )[CH](O)CN(CC[CH]4CC[CH]5OCO[CH]5C4)C(=O
    )CCN6C(=O)c7ccccc7C6=O; COc1cc(cc(c1OCc2
    ccccc2)OC)C(=O)N[C@@H](Cc3ccccc3)[C@H](C
    N(CCC4CCC5C(C4)OCO5)C(=O)CCN6C(=O)c7cccc
    c7C6=O)O    		 N-(1-BENZYL-3-{[3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-PROPIONYL]-[2-(HEXAHYDRO-BENZO[1,3]DIOXOL-5-YL)-ETHYL]-AMINO}-2-HYDROXY-PROPYL)-4-BENZYLOXY-3,5-DIMETHOXY-BENZAMIDE
    23512
    EH6
    CHEMBL4632412    		 1 C19 H14 Cl N O2 InChI=1S/C19H14ClNO2/c20-
    15-10-6-12-17(18(15)13-7-
    2-1-3-8-13)21-16-11-5-4-9
    -14(16)19(22)23/h1-12,21H
    ,(H,22,23);
    TZKVOTHQTFDACW-UHFFFAOYSA-N    		 OC(=O)c1ccccc1Nc2cccc(Cl)c2c3ccccc3; c1c
    cc(cc1)c2c(cccc2Cl)Nc3ccccc3C(=O)O    		 2-[(3-chloranyl-2-phenyl-phenyl)amino]benzoic acid
    23513
    EH8
    CHEMBL5265919    		 1 C15 H13 N3 InChI=1S/C15H13N3/c1-18-1
    1-17-14(12-5-3-2-4-6-12)1
    5(18)13-7-9-16-10-8-13/h2
    -11H,1H3;
    NSJCXUONRHOYTD-UHFFFAOYSA-N    		 Cn1cnc(c1c2ccncc2)c3ccccc3; Cn1cnc(c2ccc
    cc2)c1c3ccncc3    		 4-(3-methyl-5-phenyl-imidazol-4-yl)pyridine
    23514
    EH9
    CHEMBL296435
    DB07711
    ZINC000001558334    		 5 C14 H23 N5 O InChI=1S/C14H23N5O/c1-3-4
    -5-6-7-11(10(2)20)19-9-18
    -12-13(15)16-8-17-14(12)1
    9/h8-11,20H,3-7H2,1-2H3,(
    H2,15,16,17)/t10-,11+/m0/
    s1;
    IOSAAWHGJUZBOG-WDEREUQCSA-N    		 n1c(c2ncn(c2nc1)C(CCCCCC)C(O)C)N; CCCCCC
    C(C(C)O)n1cnc2c1ncnc2N; CCCCCC[C@H]([C@H
    ](C)O)n1cnc2c1ncnc2N; CCCCCC[CH]([CH](C)
    O)n1cnc2c(N)ncnc12; CCCCCC[C@H]([C@H](C)
    O)n1cnc2c(N)ncnc12    		 (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol;
    Erythro-9-[3-(2-hydroxynonyl)] adenine;
    EHNA
    23515
    EHA
    CHEMBL201880
    DB04689
    ZINC000012504466    		 1 C33 H31 N O5 InChI=1S/C33H31NO5/c1-2-7
    -29-28-13-10-26(33(37)23-
    8-4-3-5-9-23)20-24(28)11-
    15-31(29)39-19-6-18-38-27
    -12-14-30-25(21-27)16-17-
    34(30)22-32(35)36/h3-5,8-
    17,20-21H,2,6-7,18-19,22H
    2,1H3,(H,35,36);
    ZXWVCCFKIRBLDP-UHFFFAOYSA-N    		 CCCc1c2ccc(cc2ccc1OCCCOc3ccc4c(c3)ccn4CC
    (=O)O)C(=O)c5ccccc5; O=C(c1ccccc1)c5cc4c
    cc(OCCCOc2cc3c(cc2)n(cc3)CC(=O)O)c(c4cc5
    )CCC; CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2
    )ccc4cc(ccc14)C(=O)c5ccccc5    		 (5-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPOXY}-1H-INDOL-1-YL)ACETIC ACID;
    2-{5-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID
    23516
    EHB
    CHEMBL1232500
    ZINC000058626729    		 4 C12 H13 N O2 S InChI=1S/C12H13NO2S/c1-3-
    13-10-7-9(15)4-5-11(10)16
    -12(13)6-8(2)14/h4-7,15H,
    3H2,1-2H3/b12-6-;
    GCSZJMUFYOAHFY-SDQBBNPISA-N    		 CCN1C(Sc2ccc(O)cc12)=CC(C)=O; CCN1c2cc(c
    cc2SC1=CC(=O)C)O; O=C(\C=C2/Sc1ccc(O)cc1
    N2CC)C; CCN\1c2cc(ccc2S/C1=C\C(=O)C)O; C
    CN1\C(Sc2ccc(O)cc12)=C\C(C)=O    		 (1Z)-1-(3-ethyl-5-hydroxy-1,3-benzothiazol-2(3H)-ylidene)propan-2-one
    23517
    EHC
    CHEMBL4632369    		 1 C21 H16 Cl N O3 InChI=1S/C21H16ClNO3/c22-
    16-5-3-7-18(23-17-6-2-1-4
    -15(17)21(24)25)20(16)14-
    8-9-19-13(12-14)10-11-26-
    19/h1-9,12,23H,10-11H2,(H
    ,24,25);
    LOEBSRSQBHSNFT-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)O)Nc2cccc(c2c3ccc4c(c3)C
    CO4)Cl; OC(=O)c1ccccc1Nc2cccc(Cl)c2c3ccc
    4OCCc4c3    		 2-[[3-chloranyl-2-(2,3-dihydro-1-benzofuran-5-yl)phenyl]amino]benzoic acid
    23518
    EHD
    CHEMBL65
    DB04690
    ZINC000000105309    		 1 C20 H16 N2 O4 InChI=1S/C20H16N2O4/c1-2-
    20(25)14-8-16-17-12(7-11-
    5-3-4-6-15(11)21-17)9-22(
    16)18(23)13(14)10-26-19(2
    0)24/h3-8,25H,2,9-10H2,1H
    3/t20-/m0/s1;
    VSJKWCGYPAHWDS-FQEVSTJZSA-N    		 CCC1(C2=C(COC1=O)C(=O)N3Cc4cc5ccccc5nc4C
    3=C2)O; CC[C@@]1(C2=C(COC1=O)C(=O)N3Cc4c
    c5ccccc5nc4C3=C2)O; CC[C]1(O)C(=O)OCC2=C
    1C=C3N(Cc4cc5ccccc5nc34)C2=O; CC[C@@]1(O
    )C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O
    ; O=C1N4C(=CC2=C1COC(=O)C2(O)CC)c3nc5c(c
    c3C4)cccc5    		 4-ETHYL-4-HYDROXY-1,12-DIHYDRO-4H-2-OXA-6,12A-DIAZA-DIBENZO[B,H]FLUORENE-3,13-DIONE;
    CAMPTOTHECIN
    23519
    EHE
    CHEMBL5270364
    ZINC000072397705    		 1 C16 H19 N3 O InChI=1S/C16H19N3O/c1-12-
    11-15(20)19(14-7-9-17-10-
    8-14)18-16(12)13-5-3-2-4-
    6-13/h2-6,11,14,17H,7-10H
    2,1H3;
    TWZULJZXADJJPI-UHFFFAOYSA-N    		 CC1=CC(=O)N(N=C1c2ccccc2)C3CCNCC3 5-methyl-6-phenyl-2-piperidin-4-yl-pyridazin-3-one
    23520
    EHF
    CHEMBL1205903
    ZINC000003954245    		 2 C20 H18 N2 O5 InChI=1S/C20H18N2O5/c1-2-
    20(27,19(25)26)14-8-16-17
    -12(9-22(16)18(24)13(14)1
    0-23)7-11-5-3-4-6-15(11)2
    1-17/h3-8,23,27H,2,9-10H2
    ,1H3,(H,25,26)/t20-/m0/s1;
    SARNOWGPKQIWFT-FQEVSTJZSA-N    		 CC[C](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4ccc
    cc4nc3C2=C1; CC[C@@](O)(C(O)=O)C1=C(CO)C
    (=O)N2Cc3cc4ccccc4nc3C2=C1; CCC(C1=C(C(=
    O)N2Cc3cc4ccccc4nc3C2=C1)CO)(C(=O)O)O; C
    C[C@](C1=C(C(=O)N2Cc3cc4ccccc4nc3C2=C1)C
    O)(C(=O)O)O; O=C(O)C(O)(C=4C=C3c2nc1cccc
    c1cc2CN3C(=O)C=4CO)CC    		 (2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl]butanoic acid;
    Camptothecin, open form
    23521
    EHG
    ZINC000098208831    		 0 C12 H18 N5 O8 P InChI=1S/C12H18N5O8P/c13-
    12-15-10-9(11(16-12)23-2-
    1-18)14-5-17(10)8-3-6(19)
    7(25-8)4-24-26(20,21)22/h
    5-8,18-19H,1-4H2,(H2,13,1
    5,16)(H2,20,21,22)/t6-,7+
    ,8+/m0/s1;
    LGYJNJBQWIFPAM-XLPZGREQSA-N    		 c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)nc(nc2O
    CCO)N; Nc1nc(OCCO)c2ncn([CH]3C[CH](O)[CH
    ](CO[P](O)(O)=O)O3)c2n1; Nc1nc(OCCO)c2nc
    n([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
    )c2n1; O=P(O)(O)OCC3OC(n2cnc1c2nc(nc1OCC
    O)N)CC3O; c1nc2c(n1[C@H]3C[C@@H]([C@H](O
    3)COP(=O)(O)O)O)nc(nc2OCCO)N    		 9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-(2-hydroxyethoxy)-9H-purin-2-amine
    23522
    EHH
    CHEMBL5431913    		 1 C18 H20 N4 InChI=1S/C18H20N4/c1-12-8
    -14(10-19)9-13(2)16(12)17
    -18(22(3)11-21-17)15-4-6-
    20-7-5-15/h4-9,11H,10,19H
    2,1-3H3;
    LYFZPAXTPPYSEC-UHFFFAOYSA-N    		 Cn1cnc(c1c2ccncc2)c3c(C)cc(CN)cc3C; Cc1c
    c(cc(c1c2c(n(cn2)C)c3ccncc3)C)CN    		 [3,5-dimethyl-4-(1-methyl-5-pyridin-4-yl-imidazol-4-yl)phenyl]methanamine
    23523
    EHI
    CHEMBL3703517
    ZINC000113424590    		 2 C19 H19 N5 InChI=1S/C19H19N5/c1-14-7
    -6-12-24-19(14)21-17(22-2
    4)10-11-18-20-16(13-23(18
    )2)15-8-4-3-5-9-15/h3-9,1
    2-13H,10-11H2,1-2H3;
    HEKVJERXQYDVFH-UHFFFAOYSA-N    		 Cn1cc(nc1CCc2nn3cccc(C)c3n2)c4ccccc4; Cc
    1cccn2c1nc(n2)CCc3nc(cn3C)c4ccccc4    		 8-methyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine
    23524
    EHK    		 1 C15 H18 N4 O InChI=1S/C15H18N4O/c1-11-
    10-14(20)19(13-4-8-17-9-5
    -13)18-15(11)12-2-6-16-7-
    3-12/h2-3,6-7,10,13,17H,4
    -5,8-9H2,1H3;
    DDBCCLBDEPERNR-UHFFFAOYSA-N    		 CC1=CC(=O)N(N=C1c2ccncc2)C3CCNCC3 5-methyl-2-piperidin-4-yl-6-pyridin-4-yl-pyridazin-3-one
    23525
    EHL
    CHEMBL1562819
    ZINC000004704365    		 15 C14 H10 N4 O4 S InChI=1S/C14H10N4O4S/c1-8
    -11(12(17-22-8)9-5-3-2-4-
    6-9)13(19)16-14-15-7-10(2
    3-14)18(20)21/h2-7H,1H3,(
    H,15,16,19);
    UYYQKLFHMYQRSN-UHFFFAOYSA-N    		 Cc1c(c(no1)c2ccccc2)C(=O)Nc3ncc(s3)[N+](
    =O)[O-]; Cc1onc(c2ccccc2)c1C(=O)Nc3sc(cn
    3)[N+]([O-])=O    		 5-methyl-N-(5-nitro-1,3-thiazol-2-yl)-3-phenyl-1,2-oxazole-4-carboxamide
    23526
    EHM
    CHEMBL117442    		 3 C4 H9 N O5 InChI=1S/C4H9NO5/c6-1-2(7
    )3(8)4(9)5-10/h2-3,6-8,10
    H,1H2,(H,5,9)/t2-,3-/m1/s
    1;
    SJYJPXDRLWCEKB-PWNYCUMCSA-N    		 C([C@H]([C@H](C(=O)NO)O)O)O; C(C(C(C(=O)
    NO)O)O)O; O=C(NO)C(O)C(O)CO; OC[CH](O)[C
    H](O)C(=O)NO; OC[C@@H](O)[C@@H](O)C(=O)N
    O    		 (2R,3R)-N,2,3,4-TETRAHYDROXYBUTANAMIDE;
    D-ERYTHRONOHYDROXAMATE
    23527
    EHN
    CHEMBL135626    		 0 C2 H6 InChI=1S/C2H6/c1-2/h1-2H3;
    OTMSDBZUPAUEDD-UHFFFAOYSA-N    		 CC ETHANE
    23528
    EHO
    CHEMBL23832
    ZINC000000154642    		 4 C13 H11 N O2 InChI=1S/C13H11NO2/c15-13
    (16)11-8-4-5-9-12(11)14-1
    0-6-2-1-3-7-10/h1-9,14H,(
    H,15,16);
    ZWJINEZUASEZBH-UHFFFAOYSA-N    		 c1ccc(cc1)Nc2ccccc2C(=O)O; OC(=O)c1ccccc
    1Nc2ccccc2    		 2-phenylazanylbenzoic acid
    23529
    EHP
    CHEMBL1232501
    DB03552    		 0 C9 H11 N O3 InChI=1/C9H11NO3/c10-8(9(
    12)13)5-6-2-1-3-7(11)4-6/
    h1-4,8,11H,5,10H2,(H,12,1
    3)/t8-/m0/s1/f/h12H;
    JZKXXXDKRQWDET-QAXLLPJCDO    		 N[CH](Cc1cccc(O)c1)C(O)=O; c1cc(cc(c1)O)
    C[C@@H](C(=O)O)N; O=C(O)C(N)Cc1cc(O)ccc1
    ; c1cc(cc(c1)O)CC(C(=O)O)N; N[C@@H](Cc1c
    ccc(O)c1)C(O)=O    		 3-HYDROXYPHENYLALANINE
    23530
    EHQ
    CHEMBL4749457    		 1 C13 H12 N4 O InChI=1S/C13H12N4O/c1-8-1
    2(9(2)18-17-8)13-11(7-15-
    16-13)10-3-5-14-6-4-10/h3
    -7H,1-2H3,(H,15,16);
    JYTPHNOPQGAILG-UHFFFAOYSA-N    		 Cc1c(c(on1)C)c2c(c[nH]n2)c3ccncc3; Cc1on
    c(C)c1c2n[nH]cc2c3ccncc3    		 3,5-dimethyl-4-(4-pyridin-4-yl-1~{H}-pyrazol-3-yl)-1,2-oxazole
    23531
    EHR
    CHEMBL4641484
    ZINC000026897417    		 1 C19 H15 N O2 InChI=1S/C19H15NO2/c21-19
    (22)16-11-5-7-13-18(16)20
    -17-12-6-4-10-15(17)14-8-
    2-1-3-9-14/h1-13,20H,(H,2
    1,22);
    YKXRPQKGOAZEFQ-UHFFFAOYSA-N    		 OC(=O)c1ccccc1Nc2ccccc2c3ccccc3; c1ccc(c
    c1)c2ccccc2Nc3ccccc3C(=O)O    		 2-[(2-phenylphenyl)amino]benzoic acid
    23532
    EHS
    ZINC000142623932    		 3 C20 H20 N2 O11 InChI=1S/C20H20N2O11/c23-
    7-11(21-17(28)9-3-1-5-13(
    24)15(9)26)20(32)33-8-12(
    19(30)31)22-18(29)10-4-2-
    6-14(25)16(10)27/h1-6,11-
    12,23-27H,7-8H2,(H,21,28)
    (H,22,29)(H,30,31)/t11-,1
    2-/m0/s1;
    KLXJDVFEFZPIMN-RYUDHWBXSA-N    		 OC[C@H](NC(=O)c1cccc(O)c1O)C(=O)OC[C@H](
    NC(=O)c2cccc(O)c2O)C(O)=O; c1cc(c(c(c1)O
    )O)C(=O)NC(CO)C(=O)OCC(C(=O)O)NC(=O)c2cc
    cc(c2O)O; c1cc(c(c(c1)O)O)C(=O)N[C@@H](C
    O)C(=O)OC[C@@H](C(=O)O)NC(=O)c2cccc(c2O)
    O; OC[CH](NC(=O)c1cccc(O)c1O)C(=O)OC[CH]
    (NC(=O)c2cccc(O)c2O)C(O)=O    		 2S-2-[(2,3-DIHYDROXYPHENYL)CARBONYLAMINO]-3-[(2S)-2-[(2,3-DIHYDROXYPHENYL)CARBONYLAMINO]-3-HYDROXY-PROPANOYL]OXY-PROPANOIC ACID
    23533
    EHT    		 1 C14 H14 N4 O InChI=1S/C14H14N4O/c1-9-1
    2(10(2)19-17-9)13-14(18(3
    )8-16-13)11-4-6-15-7-5-11
    /h4-8H,1-3H3;
    XPQAEPLMWBAUIW-UHFFFAOYSA-N    		 Cc1c(c(on1)C)c2c(n(cn2)C)c3ccncc3; Cn1cn
    c(c1c2ccncc2)c3c(C)onc3C    		 3,5-dimethyl-4-(1-methyl-5-pyridin-4-yl-imidazol-4-yl)-1,2-oxazole
    23534
    EHU
    CHEMBL4644810    		 1 C20 H17 Cl N2 O2 InChI=1S/C20H17ClN2O2/c1-
    22-17-12-11-16(18(19(17)2
    1)13-7-3-2-4-8-13)23-15-1
    0-6-5-9-14(15)20(24)25/h2
    -12,22-23H,1H3,(H,24,25);
    RZIPOOPDWJBCHO-UHFFFAOYSA-N    		 CNc1ccc(Nc2ccccc2C(O)=O)c(c1Cl)c3ccccc3;
    CNc1ccc(c(c1Cl)c2ccccc2)Nc3ccccc3C(=O)O    		 2-[[3-chloranyl-4-(methylamino)-2-phenyl-phenyl]amino]benzoic acid
    23535
    EHV    		 1 C11 H11 Br O4 InChI=1S/C11H11BrO4/c1-6-
    3-2-4-7(12)10(6)8(13)5-9(
    14)11(15)16/h2-4,9,14H,5H
    2,1H3,(H,15,16)/t9-/m0/s1;
    IVYZFNJLGIAMIT-VIFPVBQESA-N    		 Cc1cccc(Br)c1C(=O)C[CH](O)C(O)=O; Cc1ccc
    c(c1C(CC(C(O)=O)O)=O)Br; Cc1cccc(Br)c1C(
    =O)C[C@H](O)C(O)=O; Cc1cccc(c1C(=O)CC(C(
    =O)O)O)Br; Cc1cccc(c1C(=O)C[C@@H](C(=O)O
    )O)Br    		 (2S)-4-(2-bromo-6-methylphenyl)-2-hydroxy-4-oxobutanoic acid
    23536
    EHW
    CHEMBL5427539    		 1 C18 H15 F N4 O InChI=1S/C18H15FN4O/c1-10
    -16(11(2)24-22-10)17-18(2
    3(3)9-21-17)14-6-7-20-15-
    8-12(19)4-5-13(14)15/h4-9
    H,1-3H3;
    FOQLCYIBXICLES-UHFFFAOYSA-N    		 Cn1cnc(c1c2ccnc3cc(F)ccc23)c4c(C)onc4C;
    Cc1c(c(on1)C)c2c(n(cn2)C)c3ccnc4c3ccc(c4
    )F    		 4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-1,2-oxazole
    23537
    EHX    		 1 C12 H11 N O2 InChI=1S/C12H11NO2/c14-15
    -12-8-4-3-6-10(12)9-5-1-2
    -7-11(9)13-12/h1-7,13-14H
    ,8H2/t12-/m1/s1;
    UZUUDVVIIUNBSP-GFCCVEGCSA-N    		 c1ccc2c(c1)C3=CC=CC[C@@]3(N2)OO; OO[C@]1
    2CC=CC=C1c3ccccc3N2; OO[C]12CC=CC=C1c3cc
    ccc3N2; c1ccc2c(c1)C3=CC=CCC3(N2)OO    		 (9aR)-9a-(dioxidanyl)-1,9-dihydrocarbazole
    23538
    EHY
    CHEMBL4175189
    ZINC000000073047    		 4 C14 H15 N3 S InChI=1S/C14H15N3S/c18-14
    (17-13-7-4-9-15-11-13)16-
    10-8-12-5-2-1-3-6-12/h1-7
    ,9,11H,8,10H2,(H2,16,17,1
    8);
    VMCPIEORRRSZLR-UHFFFAOYSA-N    		 S=C(NCCc1ccccc1)Nc2cccnc2; c1ccc(cc1)CCN
    C(Nc2cccnc2)=S; c1ccc(cc1)CCNC(=S)Nc2ccc
    nc2    		 N-(2-phenylethyl)-N'-pyridin-3-ylthiourea
    23539
    EHZ    		 280 C25 H49 N2 O9 P S InChI=1S/C25H49N2O9PS/c1-
    4-5-6-7-8-9-10-11-12-13-2
    0(28)18-22(30)38-17-16-26
    -21(29)14-15-27-24(32)23(
    31)25(2,3)19-36-37(33,34)
    35/h20,23,28,31H,4-19H2,1
    -3H3,(H,26,29)(H,27,32)(H
    2,33,34,35)/t20-,23-/m0/s
    1;
    JYSKQPQRUCZFIQ-REWPJTCUSA-N    		 CCCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(
    C)(C)COP(=O)(O)O)O)O; CCCCCCCCCCC[CH](O)
    CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[
    P](O)(O)=O; CCCCCCCCCCC[C@H](O)CC(=O)SCC
    NC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)
    =O; CCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCN
    C(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)O    		 ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3~{S})-3-oxidanyltetradecanethioate
    23540
    EI0    		 1 C20 H26 O5 InChI=1S/C20H26O5/c1-19(2
    ,3)25-17(22)15-13-20(18(2
    3)24-4,11-10-16(15)21)12-
    14-8-6-5-7-9-14/h5-9,15H,
    10-13H2,1-4H3/t15-,20-/m1
    /s1;
    WAKMFGLCJLDCIS-FOIQADDNSA-N    		 CC(C)(C)OC(=O)[C@@H]1C[C@@](CCC1=O)(Cc2c
    cccc2)C(=O)OC; CC(C)(C)OC(=O)C1CC(CCC1=O
    )(Cc2ccccc2)C(=O)OC; COC(=O)[C]1(CCC(=O)
    [CH](C1)C(=O)OC(C)(C)C)Cc2ccccc2; COC(=O
    )[C@]1(CCC(=O)[C@@H](C1)C(=O)OC(C)(C)C)C
    c2ccccc2; CC(C)(C)OC(=O)C1CC(Cc2ccccc2)(
    CCC1=O)C(=O)OC    		 ~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate
    23541
    EI1
    CHEMBL180517
    DB07712
    ZINC000013609494    		 2 C15 H14 N2 O2 InChI=1S/C15H14N2O2/c1-2-
    15-13-9-12(19)7-8-14(13)1
    6-17(15)10-3-5-11(18)6-4-
    10/h3-9,18-19H,2H2,1H3;
    XBMVVMYGKMGLJX-UHFFFAOYSA-N    		 CCc1c2cc(ccc2nn1c3ccc(cc3)O)O; Oc3ccc(n2
    nc1ccc(O)cc1c2CC)cc3; CCc1n(nc2ccc(O)cc1
    2)c3ccc(O)cc3    		 3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL
    23542
    EI2    		 2 C18 H17 F3 N2 O InChI=1S/C18H17F3N2O/c1-2
    -17(24)23-10-12-4-3-5-16(
    15(12)11-23)22-14-8-6-13(
    7-9-14)18(19,20)21/h3-9,2
    2H,2,10-11H2,1H3;
    FGRHMZADHPFIKZ-UHFFFAOYSA-N    		 CCC(=O)N1Cc2cccc(Nc3ccc(cc3)C(F)(F)F)c2C
    1; CCC(=O)N1Cc2cccc(c2C1)Nc3ccc(cc3)C(F)
    (F)F; FC(F)(F)c1ccc(cc1)Nc1cccc2CN(Cc21)
    C(=O)CC    		 1-{4-[4-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindol-2-yl}propan-1-one;
    1-{4-[4-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindol-2-yl}prop-2-en-1-one, bound form
    23543
    EI3
    CHEMBL2205807
    DB11932
    ZINC000000403335    		 3 C12 H12 N2 InChI=1S/C12H12N2/c1-9-3-
    5-11(13-7-9)12-6-4-10(2)8
    -14-12/h3-8H,1-2H3;
    PTRATZCAGVBFIQ-UHFFFAOYSA-N    		 Cc1ccc(nc1)c2ccc(cn2)C; Cc1ccc(nc1)c2ccc
    (C)cn2    		 5-methyl-2-(5-methylpyridin-2-yl)pyridine
    23544
    EI4    		 0 C6 H12 N4 O2 InChI=1S/C6H12N4O2/c7-4(5
    (11)12)1-3-2-9-6(8)10-3/h
    3-4H,1-2,7H2,(H,11,12)(H3
    ,8,9,10)/t3-,4-/m0/s1;
    VFXRPXBQCNHQRQ-IMJSIDKUSA-N    		 C1C(NC(=N)N1)CC(C(=O)O)N; N[C@@H](C[C@H]
    1CNC(=N)N1)C(O)=O; N[CH](C[CH]1CNC(=N)N1
    )C(O)=O; [H]/N=C\1/NC[C@@H](N1)C[C@@H](C
    (=O)O)N    		 Enduracididine
    23545
    EI5    		 1 C23 H23 Cl N2 O3 InChI=1S/C23H23ClN2O3/c24
    -20-8-2-6-18(13-20)22(27)
    15-25-10-11-26-21-9-3-5-1
    7(14-21)16-4-1-7-19(12-16
    )23(28)29/h1-9,12-14,22,2
    5-27H,10-11,15H2,(H,28,29
    )/t22-/m1/s1;
    LLDXOPKUNJTIRF-JOCHJYFZSA-N    		 c1cc(cc(c1)C(=O)O)c2cccc(c2)NCCNC[C@H](c
    3cccc(c3)Cl)O; O[CH](CNCCNc1cccc(c1)c2cc
    cc(c2)C(O)=O)c3cccc(Cl)c3; c1cc(cc(c1)C(
    =O)O)c2cccc(c2)NCCNCC(c3cccc(c3)Cl)O; O[
    C@H](CNCCNc1cccc(c1)c2cccc(c2)C(O)=O)c3c
    ccc(Cl)c3    		 3-[3-[2-[[(2~{S})-2-(3-chlorophenyl)-2-oxidanyl-ethyl]amino]ethylamino]phenyl]benzoic acid
    23546
    EI6    		 2 C18 H23 F3 N2 O InChI=1S/C18H23F3N2O/c1-2
    -17(24)23-10-12-4-3-5-16(
    15(12)11-23)22-14-8-6-13(
    7-9-14)18(19,20)21/h6-9,1
    2,15-16,22H,2-5,10-11H2,1
    H3/t12-,15+,16+/m0/s1;
    WFSBYNJETGPBOH-APHBMKBZSA-N    		 CCC(=O)N1C[C@@H]2CCC[C@H]([C@@H]2C1)Nc3c
    cc(cc3)C(F)(F)F; CCC(=O)N1CC2CCCC(C2C1)N
    c3ccc(cc3)C(F)(F)F; CCC(=O)N1C[C@@H]2CCC
    [C@@H](Nc3ccc(cc3)C(F)(F)F)[C@@H]2C1; CC
    C(=O)N1C[CH]2CCC[CH](Nc3ccc(cc3)C(F)(F)F
    )[CH]2C1; FC(F)(F)c1ccc(cc1)NC1CCCC2CN(C
    C21)C(=O)CC    		 1-{(3aS,4R,7aR)-4-[4-(trifluoromethyl)anilino]octahydro-2H-isoindol-2-yl}propan-1-one;
    1-{(3aS,4R,7aR)-4-[4-(trifluoromethyl)anilino]octahydro-2H-isoindol-2-yl}prop-2-en-1-one, bound form
    23547
    EI7
    CHEMBL312443
    DB06554
    ZINC000019795995    		 15 C6 H8 N2 O2 InChI=1S/C6H8N2O2/c9-6-4-
    1-2-7-3-5(4)10-8-6/h7H,1-
    3H2,(H,8,9);
    ZXRVKCBLGJOCEE-UHFFFAOYSA-N    		 C1CNCC2=C1C(=O)NO2; O=C1NOC2=C1CCNC2 4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridin-3-one;
    gaboxadol
    23548
    EI8    		 4 C23 H16 F N3 O5 S2 InChI=1S/C23H16FN3O5S2/c2
    4-33(29,30)20-2-1-3-21(13
    -20)34(31,32)27(15-17-6-4
    -16(14-25)5-7-17)19-9-8-1
    8-10-11-26-23(28)22(18)12
    -19/h1-13H,15H2,(H,26,28);
    VDEDGNULGMBOAN-UHFFFAOYSA-N    		 C(#N)c1ccc(cc1)CN(c2cc3c(cc2)C=CNC3=O)S(
    c4cc(S(=O)(=O)F)ccc4)(=O)=O; c1cc(cc(c1)
    S(=O)(=O)F)S(=O)(=O)N(Cc2ccc(cc2)C#N)c3c
    cc4c(c3)C(=O)NC=C4; F[S](=O)(=O)c1cccc(c
    1)[S](=O)(=O)N(Cc2ccc(cc2)C#N)c3ccc4C=CN
    C(=O)c4c3    		 3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulfamoyl}benzene-1-sulfonyl fluoride
    23549
    EI9    		 4 C21 H16 F N3 O5 S2 InChI=1S/C21H16FN3O5S2/c2
    2-31(27,28)18-2-1-3-19(13
    -18)32(29,30)25(14-15-6-9
    -23-10-7-15)17-5-4-16-8-1
    1-24-21(26)20(16)12-17/h1
    -13H,14H2,(H,24,26);
    YZXHBGDGBOTODO-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccnc
    c2)c3ccc4c(c3)C(=O)NC=C4; F[S](=O)(=O)c1
    cccc(c1)[S](=O)(=O)N(Cc2ccncc2)c3ccc4C=C
    NC(=O)c4c3; C1(=O)NC=Cc2c1cc(cc2)N(Cc3cc
    ncc3)S(c4cccc(c4)S(=O)(=O)F)(=O)=O    		 3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride
    23550
    EIA    		 3 C29 H38 N2 O4 InChI=1S/C29H38N2O4/c1-3-
    18-16(2)14-22-20(18)10-11
    -21-19-6-4-8-26(33)30-13-
    5-7-24-28(34)27(29(35)31-
    24)25(32)12-9-17(19)15-23
    (21)22/h4,8-12,16-24,32H,
    3,5-7,13-15H2,1-2H3,(H,30
    ,33)(H,31,35)/b8-4-,12-9+
    ,27-25-/t16-,17-,18-,19+,
    20+,21-,22+,23+,24+/m1/s1;
    GHXZHWYUSAWISC-KZRBWAKNSA-N    		 CC[C@@H]1[C@H](C)C[C@@H]2[C@H]3C[C@H]4/C
    =C/C(=C5/C(=O)N[C@@H](CCCNC(=O)\C=C/C[C@
    @H]4[C@H]3C=C[C@@H]12)C5=O)O; CCC1C(CC2C
    1C=CC3C2CC4C3CC=CC(=O)NCCCC5C(=O)C(=C(C=
    C4)O)C(=O)N5)C; CC[C@@H]1[C@@H](C[C@H]2[
    C@H]1C=C[C@H]3[C@@H]2C[C@@H]/4[C@@H]3C/C
    =C\C(=O)NCCC[C@H]5C(=O)/C(=C(\C=C4)/O)/C
    (=O)N5)C; CC[CH]1[CH](C)C[CH]2[CH]3C[CH]
    4C=CC(=C5C(=O)N[CH](CCCNC(=O)C=CC[CH]4[C
    H]3C=C[CH]12)C5=O)O    		 (1Z,3E,5S,7R,8R,10R,11R,12S,15R,16S,18Z,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1(2),3,13,18-tetraene-20,27,28-trione;
    ikarugamycin
    23551
    EIB    		 1 C24 H32 O9 InChI=1S/C24H32O9/c1-13(8
    -9-25)23(28)32-21-11-18(1
    2-30-16(4)26)6-7-19(31-17
    (5)27)14(2)10-20-22(21)15
    (3)24(29)33-20/h6,8,10,15
    ,19-22,25H,7,9,11-12H2,1-
    5H3/b13-8+,14-10+,18-6-/t
    15-,19-,20+,21+,22-/m0/s1;
    OODVVMBLOMLDHK-QIQWNYEBSA-N    		 CC1C2C(CC(=CCC(C(=CC2OC1=O)C)OC(=O)C)COC
    (=O)C)OC(=O)C(=CCO)C; C[CH]1[CH]2[CH](CC
    (=CC[CH](OC(C)=O)C(=C[CH]2OC1=O)C)COC(C)
    =O)OC(=O)C(C)=CCO; C[C@H]1[C@@H]2[C@@H](
    C\C(=C\C[C@H](OC(C)=O)/C(=C/[C@H]2OC1=O)
    C)COC(C)=O)OC(=O)/C(C)=C/CO; C[C@H]1[C@@
    H]2[C@@H](C/C(=C/C[C@@H](/C(=C/[C@H]2OC1
    =O)/C)OC(=O)C)/COC(=O)C)OC(=O)/C(=C/CO)/
    C    		 [(3S,3aR,4R,6Z,9S,10E,11aR)-9-acetyloxy-6-(acetyloxymethyl)-3,10-dimethyl-2-oxidanylidene-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methyl-4-oxidanyl-but-2-enoate;
    Bound form of Eupalinolide B
    23552
    EIC
    CHEMBL267476
    DB14104
    ZINC000004474613    		 198 C18 H32 O2 InChI=1S/C18H32O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18(19)20/h6-7,
    9-10H,2-5,8,11-17H2,1H3,(
    H,19,20)/b7-6-,10-9-;
    OYHQOLUKZRVURQ-HZJYTTRNSA-N    		 CCCCCC=CCC=CCCCCCCCC(O)=O; CCCCC/C=C\C\C
    =C/CCCCCCCC(O)=O; CCCCC\C=C/C\C=C/CCCCCC
    CC(=O)O; CCCCCC=CCC=CCCCCCCCC(=O)O; O=C(
    O)CCCCCCC\C=C/C\C=C/CCCCC    		 LINOLEIC ACID;
    9,12-LINOLEIC ACID
    23553
    EID
    CHEMBL28198
    DB09174
    ZINC000004216763    		 3 C25 H32 N2 O3 InChI=1S/C25H32N2O3/c1-4-
    23(28)27(22-13-9-6-10-14-
    22)25(24(29)30-3)16-18-26
    (19-20(25)2)17-15-21-11-7
    -5-8-12-21/h5-14,20H,4,15
    -19H2,1-3H3/t20-,25+/m1/s
    1;
    IMYHGORQCPYVBZ-NLFFAJNJSA-N    		 CCC(=O)N(c1ccccc1)[C@]2(CCN(CCc3ccccc3)C
    [C@H]2C)C(=O)OC; CCC(=O)N(c1ccccc1)[C]2(
    CCN(CCc3ccccc3)C[CH]2C)C(=O)OC; O=C(OC)C
    1(CCN(CCc2ccccc2)CC1C)N(c1ccccc1)C(=O)CC
    ; CCC(=O)N(c1ccccc1)[C@]2(CCN(C[C@H]2C)C
    Cc3ccccc3)C(=O)OC; CCC(=O)N(c1ccccc1)C2(
    CCN(CC2C)CCc3ccccc3)C(=O)OC    		 Lofentanil;
    methyl (3R,4S)-3-methyl-1-(2-phenylethyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate
    23554
    EIE
    CHEMBL6597
    ZINC000008022464    		 12 C15 H14 N6 O3 InChI=1S/C15H14N6O3/c1-3-
    24-15(23)13-12-7-20(2)14(
    22)10-6-9(18-19-16)4-5-11
    (10)21(12)8-17-13/h4-6,8H
    ,3,7H2,1-2H3;
    CFSOJZTUTOQNIA-UHFFFAOYSA-N    		 CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(ccc23)N=[
    N+]=[N-]; CCOC(=O)c1c2n(cn1)-c3ccc(cc3C(
    =O)N(C2)C)N=[N+]=[N-]    		 ethyl 8-[(azanylidene-$l^{4}-azanylidene)amino]-5-methyl-6-oxidanylidene-4~{H}-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
    23555
    EIF    		 13 C11 H15 F N5 O7 P InChI=1S/C11H15FN5O7P/c1-
    11(12)6(18)4(2-23-25(20,2
    1)22)24-9(11)17-3-14-5-7(
    17)15-10(13)16-8(5)19/h3-
    4,6,9,18H,2H2,1H3,(H2,20,
    21,22)(H3,13,15,16,19)/t4
    -,6-,9-,11-/m1/s1;
    BOEZKCHYGLAVGV-GITKWUPZSA-N    		 C[C]1(F)[CH](O)[CH](CO[P](O)(O)=O)O[CH]1
    n2cnc3C(=O)NC(=Nc23)N; C[C@@]1(F)[C@H](O
    )[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)
    NC(=Nc23)N; C[C@]1([C@@H]([C@H](O[C@H]1n
    2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O)F; CC1(
    C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O
    )F    		 [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    23556
    EIG
    CHEMBL58362    		 3 C23 H30 N2 O5 InChI=1S/C23H30N2O5/c1-5-
    14-12-25-10-9-23(19(25)11
    -15(14)16(13-28-2)22(27)3
    0-4)21(26)20-17(24-23)7-6
    -8-18(20)29-3/h6-8,13-15,
    19,24H,5,9-12H2,1-4H3/b16
    -13+/t14?,15-,19-,23-/m0/
    s1;
    BAEJBRCYKACTAA-PAIVRBTDSA-N    		 CC[C@@H]1CN2CC[C@]3(Nc4cccc(OC)c4C3=O)[C
    @@H]2C[C@@H]1\C(=C/OC)C(=O)OC; CCC1CN2CC
    C3(C2CC1C(=COC)C(=O)OC)C(=O)c4c(cccc4OC)
    N3; CCC1CN2CC[C@]3([C@@H]2CC1/C(=C\OC)/C
    (=O)OC)C(=O)c4c(cccc4OC)N3; CC[CH]1CN2CC
    [C]3(Nc4cccc(OC)c4C3=O)[CH]2C[CH]1C(=COC
    )C(=O)OC; O=C(OC)C(=C\OC)\C1CC2N(CC1CC)C
    CC21Nc2cccc(OC)c2C1=O    		 Mitragynine pseudoindoxyl;
    methyl (2E)-4-[(2S,2'S)-1'-butyl-4-methoxy-3-oxo-1,3-dihydrospiro[indole-2,3'-pyrrolidin]-2'-yl]-2-(methoxymethylidene)butanoate
    23557
    EIH
    CHEMBL3700126
    ZINC000113419568    		 2 C17 H15 N5 S InChI=1S/C17H15N5S/c1-21-
    11-14(13-7-3-2-4-8-13)18-
    16(21)12-23-17-19-15-9-5-
    6-10-22(15)20-17/h2-11H,1
    2H2,1H3;
    TTYKNXUXXPKQBV-UHFFFAOYSA-N    		 Cn1cc(nc1CSc2nn3ccccc3n2)c4ccccc4; Cn1cc
    (nc1CSc2nc3ccccn3n2)c4ccccc4    		 2-[(1-methyl-4-phenyl-imidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine
    23558
    EII    		 1 C22 H30 N4 O4 InChI=1S/C22H30N4O4/c23-2
    1-20(19(25-22(24)26-21)16
    -8-2-1-3-9-16)30-14-6-13-
    29-17-10-5-4-7-15(17)11-1
    2-18(27)28/h4-5,7,10,16H,
    1-3,6,8-9,11-14H2,(H,27,2
    8)(H4,23,24,25,26);
    LMSJEWOKYLUOAL-UHFFFAOYSA-N    		 Nc1nc(C2CCCCC2)c(OCCCOc2ccccc2CCC(=O)O)c
    (N)n1; c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(n
    c2N)N)C3CCCCC3; Nc1nc(N)c(OCCCOc2ccccc2C
    CC(O)=O)c(n1)C3CCCCC3    		 3-(2-{3-[(2,4-diamino-6-cyclohexylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
    23559
    EIJ    		 3 C47 H83 O13 P InChI=1S/C47H83O13P/c1-3-
    5-7-9-11-13-15-17-19-20-2
    2-24-26-28-30-32-34-36-41
    (49)59-39(38-58-61(55,56)
    60-47-45(53)43(51)42(50)4
    4(52)46(47)54)37-57-40(48
    )35-33-31-29-27-25-23-21-
    18-16-14-12-10-8-6-4-2/h1
    1,13,17,19,22,24,28,30,39
    ,42-47,50-54H,3-10,12,14-
    16,18,20-21,23,25-27,29,3
    1-38H2,1-2H3,(H,55,56)/b1
    3-11+,19-17+,24-22+,30-28
    +/t39-,42-,43-,44+,45-,46
    +,47-/m0/s1;
    KRTOMQDUKGRFDJ-ROVRCULJSA-N    		 OP(=O)(OC1C(O)C(O)C(O)C(O)C1O)OCC(COC(=O
    )CCCCCCCCCCCCCCCCC)OC(=O)CCC\C=C\C\C=C\C
    \C=C\C\C=C\CCCCC; CCCCCCCCCCCCCCCCCC(=O)
    OC[C@@H](COP(=O)(O)OC1[C@H]([C@H](C([C@H
    ]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C/C/C=C/C/
    C=C/C/C=C/CCCCC; CCCCCCCCCCCCCCCCCC(=O)O
    C[C@@H](CO[P](O)(=O)O[C@H]1[C@@H](O)[C@@
    H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\
    C=C\C\C=C\C\C=C\C\C=C\CCCCC; CCCCCCCCCCC
    CCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)
    O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC; C
    CCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)
    O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
    )OC(=O)CCCC=CCC=CCC=CCC=CCCCCC    		 (2S)-1-{[(S)-hydroxy{[(1s,2R,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
    23560
    EIK
    CHEMBL2180414
    ZINC000068196991    		 6 C19 H20 N6 InChI=1S/C19H20N6/c1-13-1
    1-20-14(2)19-22-17(23-25(
    13)19)9-10-18-21-16(12-24
    (18)3)15-7-5-4-6-8-15/h4-
    8,11-12H,9-10H2,1-3H3;
    NBKCQLCLNHGTJU-UHFFFAOYSA-N    		 Cc1cnc(c2n1nc(n2)CCc3nc(cn3C)c4ccccc4)C;
    Cn1cc(nc1CCc2nn3c(C)cnc(C)c3n2)c4ccccc4    		 5,8-dimethyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
    23561
    EIL    		 1 C13 H15 N2 O7 P InChI=1S/C13H15N2O7P/c1-7
    -3-11(13(17)22-7)15-5-10-
    9(6-21-23(18,19)20)4-14-8
    (2)12(10)16/h3-4,16H,5-6H
    2,1-2H3,(H2,18,19,20)/b15
    -11+;
    SDTUNOOKUCGPLI-RVDMUPIBSA-N    		 CC1=CC(=NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(
    =O)O1; Cc1c(c(c(cn1)COP(=O)(O)O)CN=C2C=C
    (OC2=O)C)O    		 [6-methyl-4-[[(5-methyl-2-oxidanylidene-furan-3-ylidene)amino]methyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
    23562
    EIM
    ZINC000095920576    		 1 C28 H46 O4 InChI=1S/C28H46O4/c1-18(9
    -7-13-27(3,4)31)23-17-25(
    32-6)26-20(10-8-14-28(23,
    26)5)11-12-21-15-22(29)16
    -24(30)19(21)2/h11-12,18,
    22-26,29-31H,2,7-10,13-17
    H2,1,3-6H3/b20-11+,21-12-
    /t18-,22-,23-,24+,25+,26-
    ,28-/m1/s1;
    MKYCMLKYANTZFR-GSVKQXOCSA-N    		 C[C@H](CCCC(C)(C)O)[C@H]1C[C@@H]([C@@H]\
    2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3
    =C)O)O)C)OC; CO[C@H]1C[C@H]([C@H](C)CCCC
    (C)(C)O)[C@@]2(C)CCC\C(=C/C=C3/C[C@@H](O
    )C[C@H](O)C3=C)[C@H]12; CO[CH]1C[CH]([CH
    ](C)CCCC(C)(C)O)[C]2(C)CCCC(=CC=C3C[CH](
    O)C[CH](O)C3=C)[CH]12; OC3C(=C)/C(=C\C=C
    1/CCCC2(C(CC(OC)C12)C(C)CCCC(O)(C)C)C)CC
    (O)C3; CC(CCCC(C)(C)O)C1CC(C2C1(CCCC2=CC
    =C3CC(CC(C3=C)O)O)C)OC    		 (1R,3S,5Z)-5-[(2E)-2-[(1R,3S,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-3-methoxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
    23563
    EIN
    CHEMBL382201
    DB07713
    ZINC000013680269    		 1 C17 H22 N O6 P S InChI=1S/C17H22NO6PS/c1-1
    2(2)17(25(19,20)21)18-26(
    22,23)16-10-6-14(7-11-16)
    13-4-8-15(24-3)9-5-13/h4-
    12,17-18H,1-3H3,(H2,19,20
    ,21)/t17-/m0/s1;
    BZVYQWLRCHLAGK-KRWDZBQOSA-N    		 CC(C)C(NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)OC)
    P(=O)(O)O; O=P(O)(O)C(NS(=O)(=O)c2ccc(c1
    ccc(OC)cc1)cc2)C(C)C; CC(C)[C@@H](NS(=O)
    (=O)c1ccc(cc1)c2ccc(cc2)OC)P(=O)(O)O; CO
    c1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N[CH](C(C
    )C)[P](O)(O)=O; COc1ccc(cc1)c2ccc(cc2)[S
    ](=O)(=O)N[C@H](C(C)C)[P](O)(O)=O    		 (1S)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID
    23564
    EIO    		 1 C13 H20 N5 O2 S2 InChI=1S/C13H20N5O2S2/c1-
    9-8-20-6-5-18(9)11-7-10(1
    6-12(17-11)21-2)13(3-4-13
    )22(14,15)19/h7,9,14-15H,
    3-6,8H2,1-2H3/q+1/t9-/m1/
    s1;
    IBTBNJWCWMILQN-SECBINFHSA-N    		 CC1COCCN1c2cc(nc(n2)SC)C3(CC3)[S+](=N)(=
    N)=O; NS(N)(O)C1(CC1)c1cc(nc(SC)n1)N1CCO
    CC1C; CSc1nc(cc(n1)C2(CC2)[S+](=N)(=N)=O
    )N3CCOC[CH]3C; C[C@@H]1COCCN1c2cc(nc(n2)
    SC)C3(CC3)[S+](=N)(=N)=O; CSc1nc(cc(n1)C
    2(CC2)[S+](=N)(=N)=O)N3CCOC[C@H]3C    		 (3R)-4-[6-{1-[diamino(hydroxy)-lambda~4~-sulfanyl]cyclopropyl}-2-(methylsulfanyl)pyrimidin-4-yl]-3-methylmorpholine
    23565
    EIP
    DB01799
    ZINC000002047413    		 14 C5 H14 O8 P2 InChI=1S/C5H14O8P2/c1-5(4
    -6)2-3-12-15(10,11)13-14(
    7,8)9/h5-6H,2-4H2,1H3,(H,
    10,11)(H2,7,8,9)/t5-/m0/s
    1;
    URURINNTPGGDIV-YFKPBYRVSA-N    		 C[C@@H](CCO[P@](=O)(O)OP(=O)(O)O)CO; C[C
    H](CO)CCO[P](O)(=O)O[P](O)(O)=O; C[C@H](
    CO)CCO[P@@](O)(=O)O[P](O)(O)=O; O=P(OP(=
    O)(OCCC(CO)C)O)(O)O; CC(CCOP(=O)(O)OP(=O
    )(O)O)CO    		 4-HYDROXY-3-METHYL BUTYL DIPHOSPHATE
    23566
    EIQ
    ZINC000005260276    		 4 C18 H16 N2 O2 S InChI=1S/C18H16N2O2S/c21-
    23(22,18-4-2-1-3-5-18)20-
    17-8-6-15(7-9-17)14-16-10
    -12-19-13-11-16/h1-13,20H
    ,14H2;
    CFLHYDJOEWYNKS-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)Cc3ccncc3;
    O=[S](=O)(Nc1ccc(Cc2ccncc2)cc1)c3ccccc3    		 ~{N}-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide
    23567
    EIS
    ZINC000085587883    		 11 C36 H69 N O11 S InChI=1S/C36H69NO11S/c1-3
    -5-7-9-11-13-14-15-16-18-
    19-21-23-25-30(39)29(37-3
    2(40)26-24-22-20-17-12-10
    -8-6-4-2)28-46-36-34(42)3
    5(48-49(43,44)45)33(41)31
    (27-38)47-36/h23,25,29-31
    ,33-36,38-39,41-42H,3-22,
    24,26-28H2,1-2H3,(H,37,40
    )(H,43,44,45)/b25-23+/t29
    -,30+,31+,33-,34+,35-,36+
    /m0/s1;
    FWVDYZZBQLRRDU-AZNTWQPMSA-N    		 O=S(=O)(O)OC1C(O)C(OC(OCC(NC(=O)CCCCCCCC
    CCC)C(O)/C=C/CCCCCCCCCCCCC)C1O)CO; CCCCC
    CCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C
    @H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]
    1O)NC(=O)CCCCCCCCCCC; CCCCCCCCCCCCCC=CC(
    C(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)NC(=
    O)CCCCCCCCCCC)O; CCCCCCCCCCCCCC=C[CH](O)
    [CH](CO[CH]1O[CH](CO)[CH](O)[CH](O[S](O)
    (=O)=O)[CH]1O)NC(=O)CCCCCCCCCCC; CCCCCCC
    CCCCCCC=C[C@H]([C@H](CO[C@H]1[C@@H]([C@H
    ]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)NC(=
    O)CCCCCCCCCCC)O    		 N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}dodecanamide
    23568
    EIT
    DB04691
    ZINC000058650408    		 0 C15 H21 N4 O9 P InChI=1S/C15H21N4O9P/c1-9
    -6-19(15(22)17-13(9)21)14
    -12(26-5-4-18-3-2-16-8-18
    )11(20)10(28-14)7-27-29(2
    3,24)25/h2-3,6,8,10-12,14
    ,20H,4-5,7H2,1H3,(H,17,21
    ,22)(H2,23,24,25)/t10-,11
    -,12-,14-/m1/s1;
    WIDKIMZIZVKQGR-HKUMRIAESA-N    		 CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H
    ](O)[C@H]2OCCn3ccnc3)C(=O)NC1=O; O=C1NC(
    =O)N(C=C1C)C3OC(C(O)C3OCCn2ccnc2)COP(=O)
    (O)O; CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@
    @H]([C@H](O2)COP(=O)(O)O)O)OCCn3ccnc3; C
    C1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[C
    H]2OCCn3ccnc3)C(=O)NC1=O; CC1=CN(C(=O)NC
    1=O)C2C(C(C(O2)COP(=O)(O)O)O)OCCn3ccnc3    		 ((3R,4R,5R)-4-(2-(1H-IMIDAZOL-1-YL)ETHOXY)-3-HYDROXY-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE;
    2'-O-[1-ETHYL-1H-IMIDAZOL)] THYMIDINE-5'-MONOPHOSPHATE
    23569
    EIU    		 1 C29 H40 N2 O5 InChI=1S/C29H40N2O5/c1-3-
    18-15-20-16-19-9-4-7-13-2
    4(34)30-14-8-10-21-28(35)
    27(29(36)31-21)23(33)12-6
    -5-11-22(32)26(19)25(20)1
    7(18)2/h4-7,11-12,17-22,2
    5-26,32-33H,3,8-10,13-16H
    2,1-2H3,(H,30,34)(H,31,36
    )/b7-4+,11-5+,12-6+,27-23
    -/t17-,18+,19-,20+,21-,22
    -,25+,26-/m0/s1;
    UNMSMRGQUYVPSQ-MINDFHNRSA-N    		 CCC1CC2CC3CC=CCC(=O)NCCCC4C(=O)C(=C(C=CC
    =CC(C3C2C1C)O)O)C(=O)N4; CC[CH]1C[CH]2C[
    CH]3CC=CCC(=O)NCCC[CH]4NC(=O)C(=C(O)C=CC
    =C[CH](O)[CH]3[CH]2[CH]1C)C4=O; CC[C@@H]
    1C[C@@H]2C[C@@H]3C/C=C/CC(=O)NCCC[C@H]4C
    (=O)/C(=C(\C=C\C=C\[C@@H]([C@H]3[C@@H]2[
    C@H]1C)O)/O)/C(=O)N4; CC[C@@H]1C[C@@H]2C
    [C@@H]3C/C=C/CC(=O)NCCC[C@@H]4NC(=O)\C(=
    C(O)\C=C\C=C\[C@H](O)[C@H]3[C@@H]2[C@H]1
    C)C4=O    		 (1Z,3E,5E,7S,8R,10S,11R,13R,15R,16E,18E,25S)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazatetracyclo[23.2.1.09,13.08,15]octacosa-1(2),3,5,16,18-pentaene-20,27,28-trione
    23570
    EIV
    CHEMBL454026
    ZINC000008294935    		 0 C4 H5 N3 O2 InChI=1S/C4H5N3O2/c1-6-3-
    5-2-4(6)7(8)9/h2-3H,1H3;
    JLZXSFPSJJMRIX-UHFFFAOYSA-N    		 [O-][N+](=O)c1cncn1C; Cn1cncc1[N+]([O-])
    =O; Cn1cncc1[N+](=O)[O-]    		 1-methyl-5-nitro-1H-imidazole
    23571
    EIW    		 4 C102 H186 N2 O44 P2 InChI=1S/C102H186N2O44P2/
    c1-7-13-19-25-29-32-35-39
    -44-50-66(109)56-79(117)1
    41-94-81(103-75(113)55-65
    (108)49-43-24-18-12-6)98(
    148-150(131,132)133)139-7
    3(84(94)120)63-134-97-82(
    104-76(114)57-67(136-77(1
    15)53-47-38-23-17-11-5)51
    -45-40-36-33-30-26-20-14-
    8-2)95(142-80(118)58-68(5
    2-46-41-37-34-31-27-21-15
    -9-3)137-78(116)54-48-42-
    28-22-16-10-4)93(147-149(
    128,129)130)74(140-97)64-
    135-102(101(126)127)59-72
    (83(119)92(146-102)71(112
    )62-107)138-100-89(125)96
    (88(124)91(144-100)70(111
    )61-106)145-99-87(123)85(
    121)86(122)90(143-99)69(1
    10)60-105/h65-74,81-100,1
    05-112,119-125H,7-64H2,1-
    6H3,(H,103,113)(H,104,114
    )(H,126,127)(H2,128,129,1
    30)(H2,131,132,133)/t65-,
    66-,67-,68-,69+,70+,71-,7
    2-,73-,74-,81+,82-,83-,84
    -,85+,86+,87+,88-,89+,90-
    ,91-,92-,93-,94+,95-,96+,
    97-,98-,99-,100-,102-/m1/
    s1;
    VKAAKLVZEGKXRM-AYTPQRGYSA-N    		 CCCCCCCCCCC[CH](O)CC(=O)O[CH]1[CH](O)[CH
    ](CO[CH]2O[CH](CO[C]3(C[CH](O[CH]4O[CH](
    [CH](O)CO)[CH](O)[CH](O[CH]5O[CH]([CH](O
    )CO)[CH](O)[CH](O)[CH]5O)[CH]4O)[CH](O)[
    CH](O3)[CH](O)CO)C(O)=O)[CH](O[P](O)(O)=
    O)[CH](OC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCC
    CCCCC)[CH]2NC(=O)C[CH](CCCCCCCCCCC)OC(=O
    )CCCCCCC)O[CH](O[P](O)(O)=O)[CH]1NC(=O)C
    [CH](O)CCCCCC; CCCCCCCCCCC[C@H](CC(=O)O[
    C@H]1[C@@H]([C@H](O[C@@H]([C@H]1O)CO[C@H
    ]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(
    C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@
    H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)
    O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)
    [C@H](CO)O)O)O)O)O)C(=O)O)OP(=O)(O)O)OC(
    =O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCC)NC
    (=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC)OP
    (=O)(O)O)NC(=O)C[C@@H](CCCCCC)O)O; CCCCC
    CCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@H](O)[C@
    @H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C
    @@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O
    [C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](
    O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O3)[C
    @H](O)CO)C(O)=O)[C@@H](O[P](O)(O)=O)[C@H
    ](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCC
    CC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O
    )CCCCCCC)O[C@H](O[P](O)(O)=O)[C@H]1NC(=O
    )C[C@H](O)CCCCCC; CCCCCCCCCCCC(CC(=O)OC1
    C(C(OC(C1O)COC2C(C(C(C(O2)COC3(CC(C(C(O3
    )C(CO)O)O)OC4C(C(C(C(O4)C(CO)O)O)OC5C(C(
    C(C(O5)C(CO)O)O)O)O)O)C(=O)O)OP(=O)(O)O)
    OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCC)NC(=
    O)CC(CCCCCCCCCCC)OC(=O)CCCCCCC)OP(=O)(O)
    O)NC(=O)CC(CCCCCC)O)O    		 (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{R})-3-nonanoyloxytetradecanoyl]oxy-5-[[(3~{R})-3-octanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanylnonanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-oxan-2-yl]methoxy]-5-oxidanyl-oxane-2-carboxylic acid
    23572
    EIX    		 0 C10 H17 F N3 O7 P S InChI=1S/C10H17FN3O7PS/c1
    -10(11)7(12)13-9(16)14(8(
    10)23)6-2-4(15)5(21-6)3-2
    0-22(17,18)19/h4-6,8,15,2
    3H,2-3H2,1H3,(H2,12,13,16
    )(H2,17,18,19)/t4-,5+,6-,
    8+,10+/m0/s1;
    WAORVXYEMGHEBO-ULKLUNNDSA-N    		 C[C]1(F)[CH](S)N([CH]2C[CH](O)[CH](CO[P]
    (O)(O)=O)O2)C(=O)N=C1N; CC1(C(N(C(=O)N=C
    1N)C2CC(C(O2)COP(=O)(O)O)O)S)F; C[C@@]1(
    [C@H](N(C(=O)N=C1N)[C@@H]2C[C@@H]([C@H](
    O2)COP(=O)(O)O)O)S)F; C[C@]1(F)[C@@H](S)
    N([C@@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O
    2)C(=O)N=C1N    		 [(2R,3S,5S)-5-[(4R,5R)-6-azanyl-5-fluoranyl-5-methyl-2-oxidanylidene-4-sulfanyl-4H-pyrimidin-3-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    23573
    EIZ    		 1 C18 H22 N2 O4 S InChI=1S/C18H22N2O4S/c1-1
    8(2,3)24-17(23)20-16-13(1
    5(22)19-9-10-21)11-14(25-
    16)12-7-5-4-6-8-12/h4-8,1
    1,21H,9-10H2,1-3H3,(H,19,
    22)(H,20,23);
    IBSJNIANIOEIGQ-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)Nc1sc(cc1C(=O)NCCO)c2ccccc
    2; CC(C)(C)OC(=O)Nc1c(cc(s1)c2ccccc2)C(=
    O)NCCO    		 tert-butyl N-[3-(2-hydroxyethylcarbamoyl)-5-phenyl-thiophen-2-yl]carbamate;
    (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1-oxidanyl-hexane-1-sulfonic acid
    23574
    EJ1    		 12 C14 H22 N5 O7 P InChI=1S/C14H22N5O7P/c1-8
    -12(20)10(9(5-18-8)7-26-2
    7(23,24)25)6-19-11(13(21)
    22)3-2-4-17-14(15)16/h5-6
    ,18,20H,2-4,7H2,1H3,(H,21
    ,22)(H4,15,16,17)(H2,23,2
    4,25)/b10-6-,19-11+;
    RHCMSTSZICWJMS-GXVFZPQQSA-N    		 CC1=C(C(=CN=C(CCCNC(=N)N)C(=O)O)C(=CN1)C
    OP(=O)(O)O)O; [H]/N=C(\N)/NCCC\C(=N/C=C\
    1/C(=CNC(=C1O)C)COP(=O)(O)O)\C(=O)O; CC1
    =C(O)C(=CN=C(CCCNC(N)=N)C(O)=O)C(=CN1)CO
    [P](O)(O)=O; CC1=C(O)\C(=C/N=C(CCCNC(N)=
    N)C(O)=O)C(=CN1)CO[P](O)(O)=O; C=1(NC=C(
    C(\C=1O)=C\N=C(/CCCN/C(N)=N)C(=O)O)COP(O
    )(O)=O)C    		 (2E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pentanoic acid
    23575
    EJ2    		 8 C3 H Fe N2 Ni O InChI=1S/2CN.CO.Fe.Ni/c3*
    1-2;;/q;;+1;;/p+1;
    JIXQCBCEPWXSQU-UHFFFAOYSA-O    		 [H+]([Fe](C#N)(C#N)C#[O+])[Ni]; [Ni][H+]
    [Fe@@](C#N)(C#N)C#[O+]; [Ni][H+][Fe](C#N
    )(C#N)C#[O+]    		 NI-FE REDUCED ACTIVE CENTER
    23576
    EJ3
    CHEMBL4171749    		 1 C23 H19 F N4 O5 InChI=1S/C23H19FN4O5/c1-1
    2(29)28-11-18(17-8-15(33-
    3)4-5-20(17)28)22(30)26-1
    9-7-13(23(31)32)6-16(21(1
    9)24)14-9-25-27(2)10-14/h
    4-11H,1-3H3,(H,26,30)(H,3
    1,32);
    RCPJEOKKJODBRQ-UHFFFAOYSA-N    		 COc1ccc2n(cc(C(=O)Nc3cc(cc(c3F)c4cnn(C)c
    4)C(O)=O)c2c1)C(C)=O; CC(=O)n1cc(c2c1ccc
    (c2)OC)C(=O)Nc3cc(cc(c3F)c4cnn(c4)C)C(=O
    )O    		 3-[(1-ethanoyl-5-methoxy-indol-3-yl)carbonylamino]-4-fluoranyl-5-(1-methylpyrazol-4-yl)benzoic acid
    23577
    EJ4
    CHEMBL567175
    ZINC000003802871    		 3 C26 H26 N2 O3 InChI=1S/C26H26N2O3/c29-1
    9-8-7-15-11-20-26(30)12-1
    7-16-3-1-2-4-18(16)27-22(
    17)24-25(26,21(15)23(19)3
    1-24)9-10-28(20)13-14-5-6
    -14/h1-4,7-8,14,20,24,27,
    29-30H,5-6,9-13H2/t20-,24
    +,25+,26-/m1/s1;
    WIYUZYBFCWCCQJ-IFKAHUTRSA-N    		 c1ccc2c(c1)c3c([nH]2)[C@H]4[C@@]56CCN([C
    @@H]([C@@]5(C3)O)Cc7c6c(c(cc7)O)O4)CC8CC
    8; Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c2
    4)c6[nH]c7ccccc7c6C[C@@]35O)CC8CC8; c1cc
    c2c(c1)c3c([nH]2)C4C56CCN(C(C5(C3)O)Cc7c
    6c(c(cc7)O)O4)CC8CC8; Oc1ccc2C[CH]3N(CC[
    C]45[CH](Oc1c24)c6[nH]c7ccccc7c6C[C]35O)
    CC8CC8; Oc4c3OC7c2c(c1ccccc1n2)CC6(O)C5N
    (CCC67c3c(cc4)C5)CC8CC8    		 (4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol;
    Naltrindole
    23578
    EJ5
    ZINC000005588655    		 1 C14 H15 N3 O4 InChI=1S/C14H15N3O4/c15-1
    4-16-11(18)10(12(19)17-14
    )3-1-2-8-4-6-9(7-5-8)13(2
    0)21/h4-7H,1-3H2,(H,20,21
    )(H4,15,16,17,18,19);
    GBBVOAWLGQEGEW-UHFFFAOYSA-N    		 NC1=NC(=C(CCCc2ccc(cc2)C(O)=O)C(=O)N1)O;
    O=C1C(=C(O)N=C(N)N1)CCCc2ccc(C(=O)O)cc2
    ; c1cc(ccc1CCCC2=C(N=C(NC2=O)N)O)C(=O)O    		 4-[3-(2-amino-4-hydroxy-6-oxo-1,6-dihydropyrimidin-5-yl)propyl]benzoic acid
    23579
    EJ6
    CHEMBL5857144    		 2 C22 H24 Cl F N4 O5 S InChI=1S/C22H24ClFN4O5S/c
    1-11-5-7-15(24)17(12(11)2
    )13(3)18(21-25-26-22(29)3
    3-21)27-34(30,31)16-8-6-1
    4(23)19-20(16)32-10-9-28(
    19)4/h5-8,13,18,27H,9-10H
    2,1-4H3,(H,26,29)/t13-,18
    +/m1/s1;
    OODUGOCGSLORQM-ACJLOTCBSA-N    		 Cc1ccc(c(c1C)[C@@H](C)[C@@H](C2=NNC(=O)O
    2)NS(=O)(=O)c3ccc(c4c3OCCN4C)Cl)F; C[CH]
    ([CH](N[S](=O)(=O)c1ccc(Cl)c2N(C)CCOc12)
    C3=NNC(=O)O3)c4c(F)ccc(C)c4C; C[C@@H]([C
    @H](N[S](=O)(=O)c1ccc(Cl)c2N(C)CCOc12)C3
    =NNC(=O)O3)c4c(F)ccc(C)c4C; Cc1ccc(c(c1C
    )C(C)C(C2=NNC(=O)O2)NS(=O)(=O)c3ccc(c4c3
    OCCN4C)Cl)F    		 5-chloro-N-((1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)-4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-sulfonamide
    23580
    EJ7
    CHEMBL3693258
    ZINC000226050910    		 1 C18 H18 F N5 O3 InChI=1S/C18H18FN5O3/c1-1
    8(11-6-14(11)27-17(20)24-
    18)10-5-9(3-4-12(10)19)23
    -16(25)13-7-22-15(26-2)8-
    21-13/h3-5,7-8,11,14H,6H2
    ,1-2H3,(H2,20,24)(H,23,25
    )/t11-,14+,18+/m0/s1;
    LUOFRFUNXXGHFC-UCMVZMLTSA-N    		 CC1(C2CC2OC(=N1)N)c3cc(ccc3F)NC(=O)c4cnc
    (cn4)OC; COc1cnc(cn1)C(=O)Nc2ccc(F)c(c2)
    [C]3(C)N=C(N)O[CH]4C[CH]34; c1(cc(c(cc1)
    F)C3(C)C2CC2OC(=N3)N)NC(=O)c4cnc(cn4)OC;
    C[C@]1([C@H]2C[C@H]2OC(=N1)N)c3cc(ccc3F
    )NC(=O)c4cnc(cn4)OC; COc1cnc(cn1)C(=O)Nc
    2ccc(F)c(c2)[C@@]3(C)N=C(N)O[C@@H]4C[C@H
    ]34    		 N-{3-[(1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide
    23581
    EJ8    		 1 C18 H22 N2 O11 P2 S InChI=1S/C18H22N2O11P2S/c
    21-16-11(9-34-10-32(23,24
    )25)7-20(17(22)19-16)15-6
    -13-14(30-15)8-29-18(31-1
    3,33(26,27)28)12-4-2-1-3-
    5-12/h1-5,7,13-15H,6,8-10
    H2,(H,19,21,22)(H2,23,24,
    25)(H2,26,27,28)/t13-,14-
    ,15-,18-/m1/s1;
    KFRRWRABRKBEOD-ATNYBXOESA-N    		 O[P](O)(=O)CSCC1=CN([CH]2C[CH]3O[C](OC[C
    H]3O2)(c4ccccc4)[P](O)(O)=O)C(=O)NC1=O;
    O[P](O)(=O)CSCC1=CN([C@H]2C[C@H]3O[C@](O
    C[C@H]3O2)(c4ccccc4)[P](O)(O)=O)C(=O)NC1
    =O; c1ccc(cc1)[C@]2(OC[C@@H]3[C@H](O2)C[
    C@@H](O3)N4C=C(C(=O)NC4=O)CSCP(=O)(O)O)P
    (=O)(O)O; c1ccc(cc1)C2(OCC3C(O2)CC(O3)N4
    C=C(C(=O)NC4=O)CSCP(=O)(O)O)P(=O)(O)O    		 [(2~{R},4~{a}~{R},6~{R},7~{a}~{R})-6-[2,4-bis(oxidanylidene)-5-(phosphonomethylsulfanylmethyl)pyrimidin-1-yl]-2-phenyl-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid
    23582
    EJ9    		 1 C32 H39 N O6 S InChI=1S/C32H39NO6S/c1-18
    -11-12-23(16-19(18)2)27-2
    0(3)26(24-13-14-25-22(17-
    24)10-9-15-38-25)28(21(4)
    29(27)33-40(8,36)37)30(31
    (34)35)39-32(5,6)7/h11-14
    ,16-17,30,33H,9-10,15H2,1
    -8H3,(H,34,35)/t30-/m0/s1;
    LTSGKVBEKJSHBH-PMERELPUSA-N    		 Cc1ccc(cc1C)c2c(c(c(c(c2NS(=O)(=O)C)C)[C
    @@H](C(=O)O)OC(C)(C)C)c3ccc4c(c3)CCCO4)C
    ; Cc1ccc(cc1C)c2c(c(c(c(c2NS(=O)(=O)C)C)
    C(C(=O)O)OC(C)(C)C)c3ccc4c(c3)CCCO4)C; C
    c1ccc(cc1C)c2c(C)c(c3ccc4OCCCc4c3)c([C@H
    ](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O;
    Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCCc4c3)c([CH
    ](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O    		 (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
    23583
    EJA    		 0 C6 H10 N2 O5 S InChI=1S/C6H10N2O5S/c7-3(
    6(11)12)2-14-4(8-13)1-5(9
    )10/h3,13H,1-2,7H2,(H,9,1
    0)(H,11,12)/b8-4-/t3-/m0/
    s1;
    JQASJBGYGONXEA-TVLFVMPKSA-N    		 C([C@@H](C(=O)O)N)S/C(=N\O)/CC(=O)O; N[C
    H](CSC(CC(O)=O)=NO)C(O)=O; N[C@@H](CS\C(
    CC(O)=O)=N/O)C(O)=O; NC(CS\C(=N/O)CC(O)=
    O)C(O)=O; C(C(C(=O)O)N)SC(=NO)CC(=O)O    		 S-[(1Z)-2-carboxy-N-hydroxyethanimidoyl]-L-cysteine
    23584
    EJB    		 1 C23 H32 N6 O3 S InChI=1S/C23H32N6O3S/c1-2
    -17-15(6-5-9-26-17)12-25-
    8-3-4-11-33-13-18-19(30)2
    0(31)23(32-18)29-10-7-16-
    21(24)27-14-28-22(16)29/h
    5-7,9-10,14,18-20,23,25,3
    0-31H,2-4,8,11-13H2,1H3,(
    H2,24,27,28)/t18-,19-,20-
    ,23-/m1/s1;
    SBQBBUZLJIAJBR-GLHSZLCASA-N    		 CCc1c(cccn1)CNCCCCSCC2C(C(C(O2)n3ccc4c3n
    cnc4N)O)O; CCc1c(cccn1)CNCCCCSC[C@@H]2[C
    @H]([C@H]([C@@H](O2)n3ccc4c3ncnc4N)O)O;
    CCc1ncccc1CNCCCCSCC1OC(n2ccc3c(N)ncnc32)
    C(O)C1O; CCc1ncccc1CNCCCCSC[CH]2O[CH]([C
    H](O)[CH]2O)n3ccc4c(N)ncnc34; CCc1ncccc1
    CNCCCCSC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3
    ccc4c(N)ncnc34    		 7-[5-S-(4-{[(2-ethylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    23585
    EJC
    CHEMBL4593528
    ZINC000034449260    		 1 C11 H13 N O InChI=1S/C11H13NO/c1-2-7-
    13-10-3-4-11-9(8-10)5-6-1
    2-11/h3-6,8,12H,2,7H2,1H3;
    ZDJYYIGOESXISA-UHFFFAOYSA-N    		 CCCOc1ccc2c(c1)cc[nH]2; CCCOc1ccc2[nH]cc
    c2c1    		 5-propoxy-1H-indole
    23586
    EJD
    CHEMBL3593494
    ZINC000000162003    		 2 C11 H8 O2 S InChI=1S/C11H8O2S/c12-11(
    13)9-3-1-8(2-4-9)10-5-6-1
    4-7-10/h1-7H,(H,12,13);
    FISAUHGRILVMDP-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1)c2cscc2; c1cc(ccc1c2ccsc
    2)C(=O)O; c1(ccsc1)c2ccc(C(O)=O)cc2    		 4-(thiophen-3-yl)benzoic acid
    23587
    EJE
    CHEMBL4778517    		 1 C22 H21 F N4 InChI=1S/C22H21FN4/c1-13-
    8-15(11-24)9-14(2)20(13)2
    1-22(27(3)12-26-21)18-6-7
    -25-19-10-16(23)4-5-17(18
    )19/h4-10,12H,11,24H2,1-3
    H3;
    WOAOENGFAAUUGT-UHFFFAOYSA-N    		 Cn1cnc(c1c2ccnc3cc(F)ccc23)c4c(C)cc(CN)c
    c4C; Cc1cc(cc(c1c2c(n(cn2)C)c3ccnc4c3ccc
    (c4)F)C)CN    		 [4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methanamine
    23588
    EJF
    CHEMBL5203726    		 1 C27 H37 N5 O5 InChI=1S/C27H37N5O5/c1-15
    (2)11-21(25(35)29-19(14-3
    3)12-18-9-10-28-24(18)34)
    31-27(37)23(16(3)4)32-26(
    36)22-13-17-7-5-6-8-20(17
    )30-22/h5-8,13-16,18-19,2
    1,23,30H,9-12H2,1-4H3,(H,
    28,34)(H,29,35)(H,31,37)(
    H,32,36)/t18-,19-,21-,23-
    /m0/s1;
    BRIFXLOFHLLUBS-YDWJEQILSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C=O)NC(=O)[C@H](C(C)C)NC(=O)c2cc3ccccc
    3[nH]2; CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c
    1[nH]c2ccccc2c1)C(C)C)C(=O)N[C@@H](C[C@@
    H]3CCNC3=O)C=O; CC(C)C[CH](NC(=O)[CH](NC
    (=O)c1[nH]c2ccccc2c1)C(C)C)C(=O)N[CH](C[
    CH]3CCNC3=O)C=O; CC(C)CC(C(=O)NC(CC1CCNC
    1=O)C=O)NC(=O)C(C(C)C)NC(=O)c2cc3ccccc3[
    nH]2    		 N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-1H-indole-2-carboxamide
    23589
    EJG    		 2 C24 H26 N2 O3 S InChI=1S/C24H26N2O3S/c1-2
    4(2,3)29-23(28)26-22-19(1
    6-20(30-22)18-12-8-5-9-13
    -18)21(27)25-15-14-17-10-
    6-4-7-11-17/h4-13,16H,14-
    15H2,1-3H3,(H,25,27)(H,26
    ,28);
    RNVBPELOZDZKOV-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)Nc1sc(cc1C(=O)NCCc2ccccc2)
    c3ccccc3; CC(C)(C)OC(=O)Nc1c(cc(s1)c2ccc
    cc2)C(=O)NCCc3ccccc3    		 tert-butyl N-[5-phenyl-3-(2-phenylethylcarbamoyl)thiophen-2-yl]carbamate;
    (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1-oxidanyl-hexane-1-sulfonic acid
    23590
    EJH    		 1 C11 H18 Cl N2 O13 P3 InChI=1S/C11H18ClN2O13P3/
    c1-5-3-14(11(17)13-9(5)16
    )8-2-6(15)7(26-8)4-25-30(
    23,24)27-29(21,22)10(12)2
    8(18,19)20/h3,6-8,10,15H,
    2,4H2,1H3,(H,21,22)(H,23,
    24)(H,13,16,17)(H2,18,19,
    20)/t6-,7+,8+,10-/m0/s1;
    AEQPCMIHLIQHEG-WHQQTDPMSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP
    (=O)(C(P(=O)(O)O)Cl)O)O; CC1=CN([C@H]2C[
    C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@
    @H](Cl)[P](O)(O)=O)O2)C(=O)NC1=O; CC1=CN
    (C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=
    O)(O)OP(=O)([C@H](P(=O)(O)O)Cl)O)O; CC1=
    CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)
    (=O)[CH](Cl)[P](O)(O)=O)O2)C(=O)NC1=O    		 [(~{S})-chloranyl-[[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]methyl]phosphonic acid
    23591
    EJI    		 1 C23 H23 F N2 O4 InChI=1S/C23H23FN2O4/c1-3
    0-23(29)17-4-2-16(3-5-17)
    21-20(15-6-8-18(24)9-7-15
    )22(28)26(21)19-10-12-25(
    14-27)13-11-19/h2-9,14,19
    -21H,10-13H2,1H3/t20-,21+
    /m1/s1;
    WIVVLBDUDQXNLC-RTWAWAEBSA-N    		 COC(=O)c1ccc(cc1)[C@@H]2[C@H](C(=O)N2C3C
    CN(CC3)C=O)c4ccc(F)cc4; COC(=O)c1ccc(cc1
    )[C@@H]2[C@H](C(=O)N2C3CCN(CC3)C=O)c4ccc
    (cc4)F; COC(=O)c1ccc(cc1)[CH]2[CH](C(=O)
    N2C3CCN(CC3)C=O)c4ccc(F)cc4; COC(=O)c1cc
    c(cc1)C2C(C(=O)N2C3CCN(CC3)C=O)c4ccc(cc4
    )F    		 methyl 4-[(2~{S},3~{R})-3-(4-fluorophenyl)-1-(1-methanoylpiperidin-4-yl)-4-oxidanylidene-azetidin-2-yl]benzoate
    23592
    EJJ
    ZINC000001464311    		 0 C3 H6 N2 O3 InChI=1S/C3H6N2O3/c4-3(8)
    5-1-2(6)7/h1H2,(H,6,7)(H3
    ,4,5,8);
    KZVRXPPUJQRGFN-UHFFFAOYSA-N    		 C(C(=O)O)NC(=O)N; NC(=O)NCC(O)=O N-CARBAMOYL-GLYCINE;
    2-(aminocarbonylamino)ethanoic acid
    23593
    EJK
    CHEMBL4436183    		 2 C19 H14 Cl F4 N O6 InChI=1S/C19H14ClF4NO6/c2
    0-8-3-6(11-14(23)12(21)7(
    4-25)13(22)15(11)24)1-2-9
    (8)30-19-18(29)17(28)16(2
    7)10(5-26)31-19/h1-3,10,1
    6-19,26-29H,5H2/t10-,16-,
    17+,18+,19+/m1/s1;
    TVTALLJBZDAPSI-LCWWKBHCSA-N    		 c1cc(c(cc1c2c(c(c(c(c2F)F)C#N)F)F)Cl)O[C
    @@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)
    O; c1cc(c(cc1c2c(c(c(c(c2F)F)C#N)F)F)Cl)
    OC3C(C(C(C(O3)CO)O)O)O; OC[C@H]1O[C@H](O
    c2ccc(cc2Cl)c3c(F)c(F)c(C#N)c(F)c3F)[C@@
    H](O)[C@@H](O)[C@@H]1O; OC[CH]1O[CH](Oc2
    ccc(cc2Cl)c3c(F)c(F)c(C#N)c(F)c3F)[CH](O
    )[CH](O)[CH]1O    		 4-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]-2,3,5,6-tetrakis(fluoranyl)benzenecarbonitrile
    23594
    EJL    		 3 C24 H32 O3 InChI=1S/C24H32O3/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-20-23(25)21
    -19-22-24(26)27/h3-4,6-7,
    9-10,12-13,15-16H,2,5,8,1
    1,14,17,19,21-22H2,1H3,(H
    ,26,27)/b4-3-,7-6-,10-9-,
    13-12-,16-15-;
    LHUWCJHCWHNRNX-JLNKQSITSA-N    		 CCC=CCC=CCC=CCC=CCC=CCC#CC(=O)CCCC(O)=O;
    CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC#CC(=O
    )CCCC(=O)O; CC\C=C/C/C=C\C\C=C/C/C=C\C\C
    =C/CC#CC(=O)CCCC(O)=O; CCC=CCC=CCC=CCC=C
    CC=CCC#CC(=O)CCCC(=O)O    		 (9Z,12Z,15Z,18Z,21Z)-5-oxidanylidenetetracosa-9,12,15,18,21-pentaen-6-ynoic acid
    23595
    EJM
    DB03241    		 0 C6 H13 N O InChI=1S/C6H13NO/c1-2-3-4
    -6(7)5-8/h5-6H,2-4,7H2,1H
    3/t6-/m0/s1;
    TZJGKUCHNFFHGN-LURJTMIESA-N    		 CCCCC(C=O)N; CCCC[C@@H](C=O)N; CCCC[CH](
    N)C=O; CCCC[C@H](N)C=O    		 L-norleucine aldehyde;
    (2S)-2-azanylhexanal;
    nleu-al
    23596
    EJN    		 10 C18 H15 F5 O6 InChI=1S/C18H15F5O6/c19-1
    0-9(11(20)13(22)14(23)12(
    10)21)6-1-3-7(4-2-6)28-18
    -17(27)16(26)15(25)8(5-24
    )29-18/h1-4,8,15-18,24-27
    H,5H2/t8-,15-,16+,17+,18+
    /m1/s1;
    WCSHODXKNWBNJL-VYMSMKAZSA-N    		 c1cc(ccc1c2c(c(c(c(c2F)F)F)F)F)OC3C(C(C(
    C(O3)CO)O)O)O; OC[C@H]1O[C@H](Oc2ccc(cc2
    )c3c(F)c(F)c(F)c(F)c3F)[C@@H](O)[C@@H](O
    )[C@@H]1O; c1cc(ccc1c2c(c(c(c(c2F)F)F)F)
    F)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO
    )O)O)O; OC[CH]1O[CH](Oc2ccc(cc2)c3c(F)c(
    F)c(F)c(F)c3F)[CH](O)[CH](O)[CH]1O    		 (2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]phenoxy]oxane-3,4,5-triol
    23597
    EJO
    CHEMBL1430816
    ZINC000000058059    		 1 C13 H15 N O2 InChI=1S/C13H15NO2/c1-3-1
    4(4-2)11-7-5-10-6-8-13(15
    )16-12(10)9-11/h5-9H,3-4H
    2,1-2H3;
    QXAMGWKESXGGNV-UHFFFAOYSA-N    		 CCN(CC)c1ccc2C=CC(=O)Oc2c1; CCN(CC)c1ccc
    2c(c1)OC(=O)C=C2    		 7-(diethylamino)chromen-2-one
    23598
    EJP
    CHEMBL4100398    		 4 C24 H20 Cl N5 O3 InChI=1S/C24H20ClN5O3/c1-
    28-18-8-7-16(12-26)11-20(
    18)33-14-19(23(28)31)29-1
    0-9-17-21(24(29)32)27-30(
    22(17)25)13-15-5-3-2-4-6-
    15/h2-8,11,19H,9-10,13-14
    H2,1H3/t19-/m0/s1;
    JWKONLKXWPCOJF-IBGZPJMESA-N    		 CN1C(=O)[CH](COc2cc(ccc12)C#N)N3CCc4c(Cl
    )n(Cc5ccccc5)nc4C3=O; N#Cc2ccc1N(C(C(COc
    1c2)N3C(c5c(CC3)c(n(Cc4ccccc4)n5)Cl)=O)=
    O)C; CN1c2ccc(cc2OCC(C1=O)N3CCc4c(nn(c4C
    l)Cc5ccccc5)C3=O)C#N; CN1c2ccc(cc2OC[C@@
    H](C1=O)N3CCc4c(nn(c4Cl)Cc5ccccc5)C3=O)C
    #N; CN1C(=O)[C@H](COc2cc(ccc12)C#N)N3CCc
    4c(Cl)n(Cc5ccccc5)nc4C3=O    		 (3S)-3-(2-benzyl-3-chloro-7-oxo-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile
    23599
    EJQ
    CHEMBL1406979
    ZINC000000527883    		 7 C12 H15 F N2 O InChI=1S/C12H15FN2O/c13-1
    0-3-5-11(6-4-10)14-12(16)
    9-15-7-1-2-8-15/h3-6H,1-2
    ,7-9H2,(H,14,16);
    XUHKVJOCQINJLO-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)CN2CCCC2)F; Fc1ccc(NC(=O)
    CN2CCCC2)cc1    		 ~{N}-(4-fluorophenyl)-2-pyrrolidin-1-yl-ethanamide
    23600
    EJR
    CHEMBL4755618
    DB19205    		 2 C20 H17 F N6 O InChI=1S/C20H17FN6O/c1-12
    -13(3-2-7-22-12)16-10-24-
    20(27-11-25-26-19(16)27)2
    3-9-15-14-6-8-28-18(14)5-
    4-17(15)21/h2-5,7,10-11H,
    6,8-9H2,1H3,(H,23,24);
    XLIBABIFOBYHSV-UHFFFAOYSA-N    		 Cc1c(cccn1)c2cnc(n3c2nnc3)NCc4c(ccc5c4CC
    O5)F; Cc1ncccc1c2cnc(NCc3c(F)ccc4OCCc34)
    n5cnnc25    		 N-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).