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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    19001
    EQY    		 4 C18 H11 F2 N5 O2 InChI=1S/C18H11F2N5O2/c1-
    27-17(26)14-15(10-3-2-4-2
    1-8-10)24-18-22-9-23-25(1
    8)16(14)11-5-12(19)7-13(2
    0)6-11/h2-9H,1H3;
    JAAYKECCYHKXSC-UHFFFAOYSA-N    		 COC(=O)c1c(nc2ncnn2c1c3cc(cc(c3)F)F)c4cc
    cnc4; COC(=O)c1c(nc2ncnn2c1c3cc(F)cc(F)c
    3)c4cccnc4; c2nc1nc(c(c(n1n2)c3cc(cc(c3)
    F)F)C(OC)=O)c4cccnc4    		 methyl 7-(3,5-difluorophenyl)-5-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
    19002
    EQZ
    CHEMBL4217740    		 1 C20 H23 Cl N4 O3 InChI=1S/C20H23ClN4O3/c1-
    27-9-6-25-12-14-3-2-13(10
    -16(14)19(25)26)18-17(21)
    11-22-20(24-18)23-15-4-7-
    28-8-5-15/h2-3,10-11,15H,
    4-9,12H2,1H3,(H,22,23,24);
    PVCKWDJCSQJNFH-UHFFFAOYSA-N    		 COCCN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3
    Cl; COCCN1Cc2ccc(cc2C1=O)c3c(cnc(n3)NC4C
    COCC4)Cl    		 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3~{H}-isoindol-1-one
    19003
    ER0    		 4 C26 H52 O5 InChI=1S/C26H52O5/c1-20(2
    )10-6-11-21(3)12-7-13-22(
    4)14-8-15-23(5)16-9-17-26
    (30)31-19-25(29)24(28)18-
    27/h20-25,27-29H,6-19H2,1
    -5H3/t21-,22-,23-,24+,25-
    /m1/s1;
    RSTFOCYJXCUQHZ-UUFXTFJOSA-N    		 CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(=O)OCC(C(
    CO)O)O; CC(C)CCC[CH](C)CCC[CH](C)CCC[CH]
    (C)CCCC(=O)OC[CH](O)[CH](O)CO; C[C@H](CC
    C[C@H](C)CCCC(C)C)CCC[C@@H](C)CCCC(=O)OC
    [C@H]([C@H](CO)O)O; CC(C)CCC[C@@H](C)CCC
    [C@@H](C)CCC[C@@H](C)CCCC(=O)OC[C@@H](O)
    [C@@H](O)CO    		 [(2~{R},3~{S})-2,3,4-tris(oxidanyl)butyl] (5~{R},9~{R},13~{R})-5,9,13,17-tetramethyloctadecanoate
    19004
    ER2    		 6 Fe4 S4 InChI=1S/4Fe.4S;
    LJBDFODJNLIPKO-UHFFFAOYSA-N    		 S1[Fe]S[Fe]S[Fe]S[Fe]1; S1[Fe]2[S]3[Fe][
    S]4[Fe]1[S]2[Fe]34    		 Fe4S4
    19005
    ER3    		 6 Er InChI=1S/Er/q+3;
    JHFPQYFEJICGKC-UHFFFAOYSA-N    		 [Er+3] ERBIUM (III) ION
    19006
    ER4
    CHEMBL258503
    ZINC000003817776    		 10 C25 H30 N2 O3 InChI=1S/C25H30N2O3/c1-29
    -16-5-17-30-24-9-8-21(23(
    26-24)18-20-6-3-2-4-7-20)
    10-13-25(28)19-27-14-11-2
    2(25)12-15-27/h2-4,6-9,22
    ,28H,5,11-12,14-19H2,1H3/
    t25-/m1/s1;
    HVIKCINYHLGLMN-RUZDIDTESA-N    		 OC4(C#Cc1ccc(OCCCOC)nc1Cc2ccccc2)C3CCN(C
    C3)C4; COCCCOc1ccc(C#C[C@@]2(O)CN3CCC2CC
    3)c(Cc4ccccc4)n1; COCCCOc1ccc(c(n1)Cc2cc
    ccc2)C#CC3(CN4CCC3CC4)O; COCCCOc1ccc(C#C
    [C]2(O)CN3CCC2CC3)c(Cc4ccccc4)n1; COCCCO
    c1ccc(c(n1)Cc2ccccc2)C#C[C@]3(CN4CCC3CC4
    )O    		 (3R)-3-{[2-benzyl-6-(3-methoxypropoxy)pyridin-3-yl]ethynyl}-1-azabicyclo[2.2.2]octan-3-ol
    19007
    ER5    		 4 C27 H35 F3 N2 O4 S2 InChI=1S/C27H35F3N2O4S2/c
    28-21-22(29)26(38(31,35)3
    6)24(32-20-10-8-6-4-2-1-3
    -5-7-9-11-20)23(30)25(21)
    37-17-16-18-12-14-19(15-1
    3-18)27(33)34/h12-15,20,3
    2H,1-11,16-17H2,(H,33,34)
    (H2,31,35,36);
    BMKRNBDPIOXDOC-UHFFFAOYSA-N    		 N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccc(cc2)C(O
    )=O)c(F)c1NC3CCCCCCCCCCC3; c1cc(ccc1CCSc
    2c(c(c(c(c2F)F)S(=O)(=O)N)NC3CCCCCCCCCCC
    3)F)C(=O)O    		 4-[2-[3-(cyclododecylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid
    19008
    ER6
    ZINC000006751656    		 2 C17 H17 N3 O2 InChI=1S/C17H17N3O2/c21-1
    7(22)12-5-3-9-19(11-12)16
    -15-8-4-10-20(15)14-7-2-1
    -6-13(14)18-16/h1-2,4,6-8
    ,10,12H,3,5,9,11H2,(H,21,
    22)/t12-/m1/s1;
    IJWLQMUBOJDFNL-GFCCVEGCSA-N    		 c1ccc2c(c1)nc(c3n2ccc3)N4CCC[C@H](C4)C(=
    O)O; c1ccc2c(c1)nc(c3n2ccc3)N4CCCC(C4)C(
    =O)O; OC(=O)[CH]1CCCN(C1)c2nc3ccccc3n4cc
    cc24; OC(=O)[C@@H]1CCCN(C1)c2nc3ccccc3n4
    cccc24    		 (3R)-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-3-carboxylic acid
    19009
    ER7    		 4 C14 H11 F N4 O InChI=1S/C14H11FN4O/c1-8-
    12(9(2)20)13(10-4-3-5-11(
    15)6-10)19-14(18-8)16-7-1
    7-19/h3-7H,1-2H3;
    VMZVIJOZARWDNG-UHFFFAOYSA-N    		 Cc1c(c(n2c(n1)ncn2)c3cccc(c3)F)C(=O)C; n
    1c3n(nc1)c(c2cc(ccc2)F)c(c(C)n3)C(C)=O;
    CC(=O)c1c(C)nc2ncnn2c1c3cccc(F)c3    		 1-[7-(3-fluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one
    19010
    ER8
    CHEMBL4215376    		 1 C23 H28 Cl N5 O3 InChI=1S/C23H28ClN5O3/c1-
    23(2,3)28-19(30)13-29-12-
    15-5-4-14(10-17(15)21(29)
    31)20-18(24)11-25-22(27-2
    0)26-16-6-8-32-9-7-16/h4-
    5,10-11,16H,6-9,12-13H2,1
    -3H3,(H,28,30)(H,25,26,27
    );
    ZREYQWDDINYDOY-UHFFFAOYSA-N    		 CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3c(cnc(
    n3)NC4CCOCC4)Cl; CC(C)(C)NC(=O)CN1Cc2ccc
    (cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl    		 ~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]ethanamide
    19011
    ER9
    CHEMBL5173649
    ZINC000004772720    		 1 C12 H9 N7 O3 InChI=1S/C12H9N7O3/c20-10
    (15-8-3-1-2-7(4-8)11(21)2
    2)9-16-12(18-17-9)19-5-13
    -14-6-19/h1-6H,(H,15,20)(
    H,21,22)(H,16,17,18);
    JGTCMCVJBJKSBL-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)c2[nH]c(nn2)n3cnnc3)C(=
    O)O; OC(=O)c1cccc(NC(=O)c2[nH]c(nn2)n3cn
    nc3)c1    		 3-[[5-(1,2,4-triazol-4-yl)-4H-1,2,4-triazol-3-yl]carbonylamino]benzoic acid
    19012
    ERA
    ZINC000098208846    		 1 C41 H75 N O3 InChI=1S/C41H75NO3/c1-3-5
    -7-9-11-13-15-17-18-19-20
    -21-22-23-25-27-29-31-33-
    35-37-41(45)42-39(38-43)4
    0(44)36-34-32-30-28-26-24
    -16-14-12-10-8-6-4-2/h11,
    13,15,17,25,27,34,36,39-4
    0,43-44H,3-10,12,14,16,18
    -24,26,28-33,35,37-38H2,1
    -2H3,(H,42,45)/b13-11+,17
    -15+,27-25-,36-34+/t39-,4
    0-/m0/s1;
    LEGJBMXBXUBUBR-HYJMHJGISA-N    		 CCCCCCCCCCCCC/C=C/C(C(CO)NC(=O)CCCCC/C=C
    \CCCCCC/C=C/C=C/CCCCC)O; O=C(NC(CO)C(O)/
    C=C/CCCCCCCCCCCCC)CCCCC\C=C/CCCCCC\C=C\C
    =C\CCCCC; CCCCCCCCCCCCCC=CC(C(CO)NC(=O)C
    CCCCC=CCCCCCCC=CC=CCCCCC)O; CCCCCCCCCCCC
    CC=C[CH](O)[CH](CO)NC(=O)CCCCCC=CCCCCCCC
    =CC=CCCCCC; CCCCCCCCCCCCC/C=C/[C@H](O)[C
    @H](CO)NC(=O)CCCCC\C=C/CCCCCC\C=C\C=C\CC
    CCC    		 (7Z,15E,17E)-N-[(2S,3S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosa-7,15,17-trienamide
    19013
    ERB
    CHEMBL3220708
    ZINC000087493164    		 1 C37 H67 N O12 InChI=1S/C37H67NO12/c1-14
    -26-20(4)29(40)21(5)28(39
    )18(2)16-36(9,44)33(50-35
    -30(41)25(38(11)12)15-19(
    3)46-35)22(6)31(23(7)34(4
    3)48-26)49-27-17-37(10,45
    -13)32(42)24(8)47-27/h18-
    27,29-33,35,40-42,44H,14-
    17H2,1-13H3/t18-,19-,20+,
    21+,22+,23-,24+,25+,26-,2
    7+,29+,30-,31+,32+,33-,35
    +,36-,37-/m1/s1;
    IDRYSCOQVVUBIJ-PPGFLMPOSA-N    		 CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(O
    C)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[C
    H](C)C[CH]([CH]3O)N(C)C)[C](C)(O)C[CH](C
    )C(=O)[CH](C)[CH](O)[CH]1C; O=C3OC(CC)C(
    C)C(O)C(C(=O)C(C)CC(O)(C)C(OC1OC(C)CC(N(
    C)C)C1O)C(C(OC2OC(C(O)C(OC)(C2)C)C)C3C)C
    )C; CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)
    C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)
    C)N(C)C)O)(C)O)C)C)O)C; CC[C@H]1OC(=O)[C
    @H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](
    O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@
    H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C
    @@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C; CC
    [C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C
    [C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)
    C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O
    C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)
    C)O)(C)O)C)C)O)C    		 Erythromycin B;
    12-deoxyerythromycin
    19014
    ERC
    ZINC000058660657    		 1 C23 H28 N2 O5 S InChI=1S/C23H28N2O5S/c1-2
    9-21-13-15(3-7-20(21)30-1
    1-2-12-31)9-10-24-14-19(2
    7)16-4-6-18(26)23-17(16)5
    -8-22(28)25-23/h3-8,13,19
    ,24,26-27,31H,2,9-12,14H2
    ,1H3,(H,25,28)/t19-/m0/s1;
    WAQRESHSGHIXBV-IBGZPJMESA-N    		 COc1cc(CCNC[C@H](O)c2ccc(O)c3NC(=O)C=Cc2
    3)ccc1OCCCS; COc1cc(ccc1OCCCS)CCNC[C@@H]
    (c2ccc(c3c2C=CC(=O)N3)O)O; COc1cc(CCNC[C
    H](O)c2ccc(O)c3NC(=O)C=Cc23)ccc1OCCCS; C
    Oc1cc(ccc1OCCCS)CCNCC(c2ccc(c3c2C=CC(=O)
    N3)O)O; O=C3C=Cc1c(c(O)ccc1C(O)CNCCc2ccc
    (OCCCS)c(OC)c2)N3    		 8-hydroxy-5-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(3-sulfanylpropoxy)phenyl]ethyl}amino)ethyl]quinolin-2(1H)-one
    19015
    ERD
    CHEMBL8996
    ZINC000000058117    		 5 C15 H12 O6 InChI=1S/C15H12O6/c16-8-4
    -11(19)15-12(20)6-13(21-1
    4(15)5-8)7-1-2-9(17)10(18
    )3-7/h1-5,13,16-19H,6H2/t
    13-/m0/s1;
    SBHXYTNGIZCORC-ZDUSSCGKSA-N    		 Oc1cc(O)c2C(=O)C[CH](Oc2c1)c3ccc(O)c(O)c
    3; c1cc(c(cc1C2CC(=O)c3c(cc(cc3O2)O)O)O)
    O; O=C2c3c(OC(c1ccc(O)c(O)c1)C2)cc(O)cc3
    O; c1cc(c(cc1[C@@H]2CC(=O)c3c(cc(cc3O2)O
    )O)O)O; Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c3cc
    c(O)c(O)c3    		 (2S)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE
    19016
    ERE    		 0 C7 H15 N O3 InChI=1S/C7H15NO3/c1-4-6(
    10)7(2,8)3-5(9)11-4/h4-6,
    9-10H,3,8H2,1-2H3/t4-,5+,
    6-,7-/m0/s1;
    OIJZDPGKNVKVBL-VZFHVOOUSA-N    		 CC1C(C(CC(O1)O)(C)N)O; OC1OC(C(O)C(N)(C)
    C1)C; C[C@H]1[C@@H]([C@@](C[C@@H](O1)O)(
    C)N)O; C[CH]1O[CH](O)C[C](C)(N)[CH]1O; C
    [C@@H]1O[C@@H](O)C[C@](C)(N)[C@H]1O    		 4-epi-vancosamine;
    (1R,3S,4R,5S)-3-amino-2,3,6-trideoxy-3-methyl-alpha-L-arabino-hexopyranose
    19017
    ERF    		 4 C7 H9 B N3 O5 P S InChI=1S/C7H9BN3O5PS/c12-
    8(16-17(13,14)15)5-11-3-7
    (9-10-11)6-1-2-18-4-6/h1-
    4,12H,5H2,(H2,13,14,15);
    CSAHOMHDQOWLFN-UHFFFAOYSA-N    		 OB(Cn1cc(nn1)c2cscc2)O[P](O)(O)=O; B(Cn1
    cc(nn1)c2ccsc2)(O)OP(=O)(O)O    		 phosphonooxy-[(4-thiophen-3-yl-1,2,3-triazol-1-yl)methyl]borinic acid
    19018
    ERG
    CHEMBL1232562
    DB04038
    ZINC000004084618    		 171 C28 H44 O InChI=1S/C28H44O/c1-18(2)
    19(3)7-8-20(4)24-11-12-25
    -23-10-9-21-17-22(29)13-1
    5-27(21,5)26(23)14-16-28(
    24,25)6/h7-10,18-20,22,24
    -26,29H,11-17H2,1-6H3/b8-
    7+/t19-,20+,22-,24+,25-,2
    6-,27-,28+/m0/s1;
    DNVPQKQSNYMLRS-APGDWVJJSA-N    		 CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(
    CCC(C4)O)C)C; CC(C)[C@@H](C)\C=C\[C@@H](
    C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4
    [C@@]3(CC[C@@H](C4)O)C)C; CC(C)[C@@H](C)
    /C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@
    @H](O)CC[C@]4(C)[C@H]3CC[C@]12C; CC(C)[C
    H](C)C=C[CH](C)[CH]1CC[CH]2C3=CC=C4C[CH]
    (O)CC[C]4(C)[CH]3CC[C]12C; OC4CCC3(C(=CC
    =C1C3CCC2(C(C(/C=C/C(C)C(C)C)C)CCC12)C)C
    4)C    		 ERGOSTEROL
    19019
    ERH
    CHEMBL191740
    ZINC000001699887    		 2 C8 H10 O InChI=1S/C8H10O/c1-6-3-7(
    2)5-8(9)4-6/h3-5,9H,1-2H3;
    TUAMRELNJMMDMT-UHFFFAOYSA-N    		 Cc1cc(C)cc(O)c1; Cc1cc(cc(c1)O)C 3,4-DIMETHYLPHENOL
    19020
    ERI
    ZINC000006469304    		 0 C9 H16 O5 InChI=1S/C9H16O5/c1-5-8(1
    4-6(2)10)9(3,12)4-7(11)13
    -5/h5,7-8,11-12H,4H2,1-3H
    3/t5-,7+,8-,9-/m0/s1;
    YJOQPCPEUGDGFS-VHKYIWFCSA-N    		 CC1C(C(CC(O1)O)(C)O)OC(=O)C; C[CH]1O[CH]
    (O)C[C](C)(O)[CH]1OC(C)=O; C[C@H]1[C@@H]
    ([C@@](C[C@@H](O1)O)(C)O)OC(=O)C; O=C(OC
    1C(OC(O)CC1(O)C)C)C; C[C@@H]1O[C@@H](O)C
    [C@](C)(O)[C@H]1OC(C)=O    		 3-C-methyl-4-O-acetyl-alpha-L-Olivopyranose;
    4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-BETA-L-ARABINO-HEXOPYRANOSE;
    3-C-methyl-4-O-acetyl-alpha-L-Olivose;
    3-C-methyl-4-O-acetyl-L-Olivose;
    3-C-methyl-4-O-acetyl-Olivose
    19021
    ERJ
    CHEMBL4559996
    ZINC000013673077    		 4 C14 H14 N4 O4 S InChI=1S/C14H14N4O4S/c19-
    3-8-11(20)12(21)14(22-8)1
    8-6-17-10-9(7-1-2-23-4-7)
    15-5-16-13(10)18/h1-2,4-6
    ,8,11-12,14,19-21H,3H2/t8
    -,11-,12-,14-/m1/s1;
    UXKNTUXJYSDVTH-LHNIVKCTSA-N    		 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c2
    ncnc3c4cscc4; n1c(c2c(nc1)n(cn2)C3C(O)C(
    C(O3)CO)O)c4cscc4; c1cscc1c2c3c(ncn2)n(c
    n3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O;
    OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c2ncnc3
    c4cscc4; c1cscc1c2c3c(ncn2)n(cn3)C4C(C(C
    (O4)CO)O)O    		 9-beta-D-ribofuranosyl-6-(thiophen-3-yl)-9H-purine
    19022
    ERK
    CHEMBL4207117    		 1 C27 H28 Cl N5 O3 InChI=1S/C27H28ClN5O3/c1-
    17(18-5-3-2-4-6-18)30-24(
    34)16-33-15-20-8-7-19(13-
    22(20)26(33)35)25-23(28)1
    4-29-27(32-25)31-21-9-11-
    36-12-10-21/h2-8,13-14,17
    ,21H,9-12,15-16H2,1H3,(H,
    30,34)(H,29,31,32)/t17-/m
    1/s1;
    IRHJKWVMKNYGNX-QGZVFWFLSA-N    		 C[C@@H](NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4
    CCOCC4)ncc3Cl)c5ccccc5; CC(c1ccccc1)NC(=
    O)CN2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5
    )Cl; C[C@H](c1ccccc1)NC(=O)CN2Cc3ccc(cc3
    C2=O)c4c(cnc(n4)NC5CCOCC5)Cl; C[CH](NC(=
    O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3C
    l)c5ccccc5    		 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide
    19023
    ERL    		 0 C6 H15 N O4 S InChI=1S/C6H15NO4S/c1-2-3
    -4-5(7)6(8)12(9,10)11/h5-
    6,8H,2-4,7H2,1H3,(H,9,10,
    11)/t5-,6-/m0/s1;
    VTAATEODKMXWSG-WDSKDSINSA-N    		 CCCCC(C(O)S(=O)(=O)O)N; CCCC[C@H](N)[C@@
    H](O)[S](O)(=O)=O; CCCC[CH](N)[CH](O)[S]
    (O)(=O)=O; CCCC[C@@H]([C@H](O)S(=O)(=O)O
    )N    		 (1S,2S)-2-azanyl-1-oxidanyl-hexane-1-sulfonic acid;
    (2R)-2-acetamido-3-sulfanyl-propanoic acid
    19024
    ERM
    CHEMBL442
    DB00696
    ZINC000052955754    		 7 C33 H35 N5 O5 InChI=1S/C33H35N5O5/c1-32
    (35-29(39)21-15-23-22-10-
    6-11-24-28(22)20(17-34-24
    )16-25(23)36(2)18-21)31(4
    1)38-26(14-19-8-4-3-5-9-1
    9)30(40)37-13-7-12-27(37)
    33(38,42)43-32/h3-6,8-11,
    15,17,21,25-27,34,42H,7,1
    2-14,16,18H2,1-2H3,(H,35,
    39)/t21-,25-,26+,27+,32-,
    33+/m1/s1;
    XCGSFFUVFURLIX-VFGNJEKYSA-N    		 C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@
    @]2(O1)O)Cc4ccccc4)NC(=O)[C@H]5CN([C@@H]
    6Cc7c[nH]c8c7c(ccc8)C6=C5)C; CN1C[C@@H](
    C=C2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5
    (C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8c
    cccc8)N6C5=O; CN1C[CH](C=C2[CH]1Cc3c[nH]
    c4cccc2c34)C(=O)N[C]5(C)O[C]6(O)[CH]7CCC
    N7C(=O)[CH](Cc8ccccc8)N6C5=O; CC1(C(=O)N
    2C(C(=O)N3CCCC3C2(O1)O)Cc4ccccc4)NC(=O)C
    5CN(C6Cc7c[nH]c8c7c(ccc8)C6=C5)C; O=C6N7
    C(C(=O)N1CCCC1C7(O)OC6(NC(=O)C5C=C4c2ccc
    c3c2c(cn3)CC4N(C)C5)C)Cc8ccccc8    		 Ergotamine
    19025
    ERN
    CHEMBL290242
    ZINC000094303289    		 0 C37 H70 N2 O12 InChI=1S/C37H70N2O12/c1-1
    4-25-37(10,45)30(41)20(4)
    27(38)18(2)16-35(8,44)32(
    51-34-28(40)24(39(11)12)1
    5-19(3)47-34)21(5)29(22(6
    )33(43)49-25)50-26-17-36(
    9,46-13)31(42)23(7)48-26/
    h18-32,34,40-42,44-45H,14
    -17,38H2,1-13H3/t18-,19-,
    20+,21+,22-,23+,24+,25-,2
    6+,27+,28-,29+,30-,31+,32
    -,34+,35-,36-,37-/m1/s1;
    XCLJRCAJSCMIND-JCTYMORFSA-N    		 CCC1C(C(C(C(C(CC(C(C(C(C(C(=O)O1)C)OC2CC
    (C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C
    )O)(C)O)C)N)C)O)(C)O; CC[C@@H]1[C@@]([C@
    @H]([C@H]([C@H]([C@@H](C[C@@]([C@@H]([C@
    H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@](
    [C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H
    ]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)N)C)O
    )(C)O; CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[
    C](C)(OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[
    CH]3O[CH](C)C[CH]([CH]3O)N(C)C)[C](C)(O)
    C[CH](C)[CH](N)[CH](C)[CH](O)[C]1(C)O; C
    C[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@
    ](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@
    H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)
    C)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C
    @@H](O)[C@]1(C)O; O=C3OC(CC)C(O)(C)C(O)C
    (C)C(N)C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1
    O)C(C(OC2OC(C(O)C(OC)(C2)C)C)C3C)C    		 (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-AMINO-6-{[(2S,3R,4S,6R)-4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PY RAN-2-YL]OXY}-14-ETHYL-7,12,13-TRIHYDROXY-4-{[(2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY }-3,5,7,9,11,13-HEXAMETHYLOXACYCLOTETRADECAN-2-ONE;
    ERYTHROMYCYLAMINE
    19026
    ERO
    ZINC000095921425    		 2 C7 H6 N2 O4 InChI=1S/C7H6N2O4/c1-2-3-
    4(6(11)12)8-7(13)9-5(3)10
    /h2H,1H2,(H,11,12)(H2,8,9
    ,10,13);
    HSXVSUXAHMUYQD-UHFFFAOYSA-N    		 OC(=O)C1=C(C=C)C(=O)NC(=O)N1; O=C1NC(C(=
    O)O)=C(C(=O)N1)/C=C; C=CC1=C(NC(=O)NC1=O
    )C(=O)O    		 5-ethenyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid;
    5-vinyl-orotic acid
    19027
    ERP
    CHEMBL4474951    		 4 C24 H20 N4 O4 InChI=1S/C24H20N4O4/c29-1
    2-19-21(30)22(31)24(32-19
    )28-14-27-20-18(25-13-26-
    23(20)28)11-8-15-6-9-17(1
    0-7-15)16-4-2-1-3-5-16/h1
    -7,9-10,13-14,19,21-22,24
    ,29-31H,12H2/t19-,21-,22-
    ,24-/m1/s1;
    VJQTZOVBQVSIJJ-VDEHWKIFSA-N    		 c1ccc(cc1)c2ccc(cc2)C#Cc3c4c(ncn3)n(cn4)
    [C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O; OC[
    CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(ncnc23)C
    #Cc4ccc(cc4)c5ccccc5; OC[C@H]1O[C@H]([C@
    H](O)[C@@H]1O)n2cnc3c(ncnc23)C#Cc4ccc(cc
    4)c5ccccc5; c1ccc(cc1)c2ccc(cc2)C#Cc3c4c
    (ncn3)n(cn4)C5C(C(C(O5)CO)O)O; n1c(c2c(n
    c1)n(cn2)C3C(O)C(C(O3)CO)O)C#Cc5ccc(c4cc
    ccc4)cc5    		 6-[([1,1'-biphenyl]-4-yl)ethynyl]-9-beta-D-ribofuranosyl-9H-purine
    19028
    ERR
    CHEMBL4741004    		 1 C24 H22 N4 O3 InChI=1S/C24H22N4O3/c1-27
    -10-8-16-11-15(5-6-19(16)
    27)18-14-23-25-9-7-20(28(
    23)26-18)17-12-21(29-2)24
    (31-4)22(13-17)30-3/h5-14
    H,1-4H3;
    GASKYSVUBZWPCV-UHFFFAOYSA-N    		 Cn1ccc2c1ccc(c2)c3cc4nccc(n4n3)c5cc(c(c(
    c5)OC)OC)OC; COc1cc(cc(OC)c1OC)c2ccnc3cc
    (nn23)c4ccc5n(C)ccc5c4    		 2-(1-methylindol-5-yl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine
    19029
    ERS
    CHEMBL2042164    		 2 C20 H24 N6 O4 InChI=1S/C20H24N6O4/c27-1
    0-14-16(28)17(29)20(30-14
    )26-12-23-15-18(21-11-22-
    19(15)26)25-8-6-24(7-9-25
    )13-4-2-1-3-5-13/h1-5,11-
    12,14,16-17,20,27-29H,6-1
    0H2/t14-,16-,17-,20-/m1/s
    1;
    FVRJZHPJEJJPPT-WVSUBDOOSA-N    		 c1ccc(cc1)N2CCN(CC2)c3c4c(ncn3)n(cn4)C5C
    (C(C(O5)CO)O)O; OC[C@H]1O[C@H]([C@H](O)[
    C@@H]1O)n2cnc3c(ncnc23)N4CCN(CC4)c5ccccc
    5; c1ccc(cc1)N2CCN(CC2)c3c4c(ncn3)n(cn4)
    [C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O; OC[
    CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(ncnc23)N
    4CCN(CC4)c5ccccc5; n1c(c2c(nc1)n(cn2)C3C
    (O)C(C(O3)CO)O)N4CCN(CC4)c5ccccc5    		 (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl]tetrahydrofuran-3,4-diol
    19030
    ERT
    DB03199
    ZINC000058638580    		 4 C31 H37 N O11 InChI=1S/C31H37NO11/c1-7-
    31(39)12-17(43-18-11-15(3
    2(3)4)25(33)13(2)42-18)20
    -21(24(31)30(38)41-6)29(3
    7)22-23(28(20)36)27(35)19
    -14(26(22)34)9-8-10-16(19
    )40-5/h8-10,13,15,17-18,2
    4-25,33,36-37,39H,7,11-12
    H2,1-6H3/t13-,15-,17-,18-
    ,24-,25+,31+/m0/s1;
    XSSVYBYWQBNYOH-QJIXERIWSA-N    		 CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O
    )[C@H](C)O2)N(C)C)c3c(O)c4C(=O)c5c(OC)cc
    cc5C(=O)c4c(O)c3[C@H]1C(=O)OC; CCC1(CC(c
    2c(c(c3c(c2O)C(=O)c4c(cccc4OC)C3=O)O)C1C
    (=O)OC)OC5CC(C(C(O5)C)O)N(C)C)O; O=C2c1c
    (O)c5c(c(O)c1C(=O)c3cccc(OC)c23)C(C(=O)O
    C)C(O)(CC5OC4OC(C(O)C(N(C)C)C4)C)CC; CC[
    C]1(O)C[CH](O[CH]2C[CH]([CH](O)[CH](C)O2
    )N(C)C)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c
    (O)c3[CH]1C(=O)OC; CC[C@]1(C[C@@H](c2c(c
    (c3c(c2O)C(=O)c4c(cccc4OC)C3=O)O)[C@H]1C
    (=O)OC)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C
    )O)N(C)C)O    		 METHYL (4R)-2-ETHYL-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DIOXO-4-{[2,3,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-RIBO-HEXOPYRANOSYL]OXY}-1H,2H,3H,4H,6H,11H-TETRACENE-1-CARBOXYLATE;
    4-METHOXY-E-RHODOMYCIN T
    19031
    ERU
    CHEMBL1232565
    ZINC000014232715    		 2 C22 H43 N O InChI=1S/C22H43NO/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-19-20-21-22
    (23)24/h9-10H,2-8,11-21H2
    ,1H3,(H2,23,24)/b10-9-;
    UAUDZVJPLUQNMU-KTKRTIGZSA-N    		 CCCCCCCCC=CCCCCCCCCCCCC(N)=O; CCCCCCCC\C
    =C/CCCCCCCCCCCC(N)=O; CCCCCCCCC=CCCCCCCC
    CCCCC(=O)N; CCCCCCCC\C=C/CCCCCCCCCCCC(=O
    )N; O=C(N)CCCCCCCCCCC\C=C/CCCCCCCC    		 (13Z)-docos-13-enamide;
    Erucamide;
    erucylamide
    19032
    ERV    		 4 C8 H8 N4 O InChI=1S/C8H8N4O/c1-5-2-1
    0-8-6(7(9)13)3-11-12(8)4-
    5/h2-4H,1H3,(H2,9,13);
    ZSJDYGZWDYMLDS-UHFFFAOYSA-N    		 Cc1cnc2n(c1)ncc2C(N)=O; Cc1cnc2c(cnn2c1)
    C(=O)N    		 6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
    19033
    ERW
    CHEMBL4210682    		 1 C24 H30 Cl N5 O3 InChI=1S/C24H30ClN5O3/c1-
    24(2,3)29(4)20(31)14-30-1
    3-16-6-5-15(11-18(16)22(3
    0)32)21-19(25)12-26-23(28
    -21)27-17-7-9-33-10-8-17/
    h5-6,11-12,17H,7-10,13-14
    H2,1-4H3,(H,26,27,28);
    GDENZVFEXVRWNZ-UHFFFAOYSA-N    		 CC(C)(C)N(C)C(=O)CN1Cc2ccc(cc2C1=O)c3c(c
    nc(n3)NC4CCOCC4)Cl; CN(C(=O)CN1Cc2ccc(cc
    2C1=O)c3nc(NC4CCOCC4)ncc3Cl)C(C)(C)C    		 ~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-methyl-ethanamide
    19034
    ERX
    CHEMBL4744318    		 1 C22 H21 N3 O3 InChI=1S/C22H21N3O3/c1-14
    -5-7-15(8-6-14)17-13-21-2
    3-10-9-18(25(21)24-17)16-
    11-19(26-2)22(28-4)20(12-
    16)27-3/h5-13H,1-4H3;
    JSNTVTRKXKWPFD-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)c2ccnc3cc(nn23)c4ccc(C
    )cc4; Cc1ccc(cc1)c2cc3nccc(n3n2)c4cc(c(c
    (c4)OC)OC)OC    		 2-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine
    19035
    ERY
    CHEMBL532
    DB00199
    ZINC000085534336    		 27 C37 H67 N O13 InChI=1S/C37H67NO13/c1-14
    -25-37(10,45)30(41)20(4)2
    7(39)18(2)16-35(8,44)32(5
    1-34-28(40)24(38(11)12)15
    -19(3)47-34)21(5)29(22(6)
    33(43)49-25)50-26-17-36(9
    ,46-13)31(42)23(7)48-26/h
    18-26,28-32,34,40-42,44-4
    5H,14-17H2,1-13H3/t18-,19
    -,20+,21+,22-,23+,24+,25-
    ,26+,28-,29+,30-,31+,32-,
    34+,35-,36-,37-/m1/s1;
    ULGZDMOVFRHVEP-RWJQBGPGSA-N    		 O=C3OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(O)(C)
    C(OC1OC(C)CC(N(C)C)C1O)C(C(OC2OC(C(O)C(O
    C)(C2)C)C)C3C)C)C; CCC1C(C(C(C(=O)C(CC(C
    (C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)
    C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
    ; CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)
    (OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O
    [CH](C)C[CH]([CH]3O)N(C)C)[C](C)(O)C[CH]
    (C)C(=O)[CH](C)[CH](O)[C]1(C)O; CC[C@H]1
    OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC
    )[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@
    @H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](
    C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@
    ]1(C)O; CC[C@@H]1[C@@]([C@@H]([C@H](C(=O
    )[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H]
    (C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2
    )C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](
    O3)C)N(C)C)O)(C)O)C)C)O)(C)O    		 ERYTHROMYCIN A
    19036
    ERZ
    CHEMBL4210146    		 1 C10 H13 N5 InChI=1S/C10H13N5/c1-7-4-
    11-10(12-5-7)14-9-6-13-15
    (3)8(9)2/h4-6H,1-3H3,(H,1
    1,12,14);
    XMVHLWOPQDOPRZ-UHFFFAOYSA-N    		 Cc1cnc(nc1)Nc2cnn(c2C)C; Cn1ncc(Nc2ncc(C
    )cn2)c1C    		 ~{N}-(1,5-dimethylpyrazol-4-yl)-5-methyl-pyrimidin-2-amine
    19037
    ES0    		 2 C7 H7 N3 O InChI=1S/C7H7N3O/c8-7-9-4
    -2-1-3-5(11)6(4)10-7/h1-3
    ,11H,(H3,8,9,10);
    BBSYMXYQDPASMX-UHFFFAOYSA-N    		 Nc1[nH]c2c(O)cccc2n1; c1cc2c(c(c1)O)[nH]
    c(n2)N    		 2-amino-1H-benzimidazol-7-ol
    19038
    ES1
    CHEMBL1232567
    ZINC000008579890    		 6 C9 H7 N O InChI=1S/C9H7NO/c11-9-5-6
    -10-8-4-2-1-3-7(8)9/h1-6H
    ,(H,10,11);
    PMZDQRJGMBOQBF-UHFFFAOYSA-N    		 c1ccc2c(c1)c(ccn2)O; Oc1ccnc2ccccc12 quinolin-4-ol
    19039
    ES2
    CHEMBL1232568
    ZINC000000157269    		 3 C8 H6 Cl N O InChI=1S/C8H6ClNO/c9-6-2-
    1-5-3-8(11)10-7(5)4-6/h1-
    2,4H,3H2,(H,10,11);
    CENVPIZOTHULGJ-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)NC(=O)C2; Clc1ccc2CC(=O)Nc2
    c1    		 6-chloro-1,3-dihydro-2H-indol-2-one
    19040
    ES3
    CHEMBL1232569
    ZINC000008294972    		 10 C3 H3 Br N2 InChI=1S/C3H3BrN2/c4-3-1-
    5-2-6-3/h1-2H,(H,5,6);
    FHZALEJIENDROK-UHFFFAOYSA-N    		 c1c(nc[nH]1)Br; Brc1c[nH]cn1 4-bromo-1H-imidazole
    19041
    ES4
    CHEMBL140037
    ZINC000004807217    		 5 C5 H3 Cl N4 InChI=1S/C5H3ClN4/c6-4-3-
    5(9-1-7-3)10-2-8-4/h1-2H,
    (H,7,8,9,10);
    ZKBQDFAWXLTYKS-UHFFFAOYSA-N    		 c1[nH]c2c(n1)c(ncn2)Cl; Clc1ncnc2[nH]cnc
    12    		 6-chloro-9H-purine
    19042
    ES5
    CHEMBL99408
    ZINC000000163693    		 5 C9 H8 N2 InChI=1S/C9H8N2/c10-8-3-4
    -9-7(6-8)2-1-5-11-9/h1-6H
    ,10H2;
    RJSRSRITMWVIQT-UHFFFAOYSA-N    		 Nc1ccc2ncccc2c1; c1cc2cc(ccc2nc1)N quinolin-6-amine
    19043
    ES6
    CHEMBL53297
    ZINC000008698121    		 2 C6 H5 N O3 InChI=1S/C6H5NO3/c8-5-4(6
    (9)10)2-1-3-7-5/h1-3H,(H,
    7,8)(H,9,10);
    UEYQJQVBUVAELZ-UHFFFAOYSA-N    		 OC(=O)C1=CC=CNC1=O; C1=CNC(=O)C(=C1)C(=O
    )O    		 2-oxo-1,2-dihydropyridine-3-carboxylic acid
    19044
    ES7
    CHEMBL1232570
    ZINC000000163724    		 11 C8 H9 N3 InChI=1S/C8H9N3/c1-11-7-5
    -3-2-4-6(7)10-8(11)9/h2-5
    H,1H3,(H2,9,10);
    XDFZKQJLNGNJAN-UHFFFAOYSA-N    		 Cn1c2ccccc2nc1N; Cn1c(N)nc2ccccc12 1-methyl-1H-benzimidazol-2-amine
    19045
    ES8
    ZINC000006509238    		 2 C15 H11 N O3 InChI=1S/C15H11NO3/c17-14
    (18)9-19-16-15-12-7-3-1-5
    -10(12)11-6-2-4-8-13(11)1
    5/h1-8H,9H2,(H,17,18);
    PLACMAVVPYGZGF-UHFFFAOYSA-N    		 O=C(O)CO\N=C3/c1ccccc1c2c3cccc2; OC(=O)C
    ON=C1c2ccccc2c3ccccc13; c1ccc2c(c1)-c3cc
    ccc3C2=NOCC(=O)O    		 [(9H-fluoren-9-ylideneamino)oxy]acetic acid
    19046
    ES9
    CHEMBL69098
    ZINC000005425423    		 2 C7 H5 Cl N2 InChI=1S/C7H5ClN2/c8-5-1-
    2-6-7(3-5)10-4-9-6/h1-4H,
    (H,9,10);
    NKLOLMQJDLMZRE-UHFFFAOYSA-N    		 Clc1ccc2[nH]cnc2c1; c1cc2c(cc1Cl)nc[nH]2 5-chloro-1H-benzimidazole
    19047
    ESA
    DB03635
    ZINC000003861350    		 9 C2 H6 O3 S InChI=1S/C2H6O3S/c1-2-6(3
    ,4)5/h2H2,1H3,(H,3,4,5);
    CCIVGXIOQKPBKL-UHFFFAOYSA-N    		 CCS(=O)(=O)O; O=S(=O)(O)CC; CC[S](O)(=O)
    =O    		 ETHANESULFONIC ACID
    19048
    ESB
    ZINC000058638427    		 0 C11 H14 N2 O4 InChI=1S/C11H14N2O4/c1-2-
    13-8-4-6(3-7(12)11(16)17)
    9(14)5-10(8)15/h4-5,7,15H
    ,2-3,12H2,1H3,(H,16,17)/b
    13-8+/t7-/m0/s1;
    SLIKWDKENRTLAW-AXGKHFFLSA-N    		 CCN=C1C=C(C(=O)C=C1O)CC(C(=O)O)N; CCN=C1
    C=C(C[CH](N)C(O)=O)C(=O)C=C1O; CC/N=C/1\
    C=C(C(=O)C=C1O)C[C@@H](C(=O)O)N; CCN=C1C
    =C(C[C@H](N)C(O)=O)C(=O)C=C1O; O=C1C=C(O
    )/C(=N/CC)C=C1CC(C(=O)O)N    		 3-[(3E)-3-(ETHYLIMINO)-4-HYDROXY-6-OXOCYCLOHEXA-1,4-DIEN-1-YL]-L-ALANINE
    19049
    ESC
    CHEMBL203187
    ZINC000001532201    		 0 C6 H13 N O2 S InChI=1S/C6H13NO2S/c1-2-1
    0-4-3-5(7)6(8)9/h5H,2-4,7
    H2,1H3,(H,8,9)/t5-/m0/s1;
    GGLZPLKKBSSKCX-YFKPBYRVSA-N    		 O=C(O)C(N)CCSCC; CCSCC[C@@H](C(=O)O)N; C
    CSCC[CH](N)C(O)=O; CCSCC[C@H](N)C(O)=O;
    CCSCCC(C(=O)O)N    		 2-AMINO-4-ETHYL SULFANYL BUTYRIC ACID
    19050
    ESD
    ZINC000006360463    		 0 C4 H9 N O2 S InChI=1S/C4H9NO2S/c5-1-2-
    8-3-4(6)7/h1-3,5H2,(H,6,7
    );
    HMZKKJDOCRYTTH-UHFFFAOYSA-N    		 C(CSCC(=O)O)N; NCCSCC(O)=O; O=C(O)CSCCN (2-AMINO-ETHYLSULFANYL)-ACETIC ACID
    19051
    ESE
    CHEMBL1651152
    ZINC000066111809    		 2 C16 H22 O2 InChI=1S/C16H22O2/c1-16-9
    -8-12(10-13(16)4-7-15(16)
    18)11-2-5-14(17)6-3-11/h2
    -3,5-6,12-13,15,17-18H,4,
    7-10H2,1H3/t12-,13-,15+,1
    6+/m1/s1;
    CEOUGJNTPKXUFS-VDERGJSUSA-N    		 C[C@]12CC[C@H](C[C@H]1CC[C@@H]2O)c3ccc(c
    c3)O; CC12CCC(CC1CCC2O)c3ccc(cc3)O; C[C]
    12CC[CH](C[CH]1CC[CH]2O)c3ccc(O)cc3; C[C
    @]12CC[C@H](C[C@H]1CC[C@@H]2O)c3ccc(O)cc
    3; Oc1ccc(cc1)C3CCC2(C(CCC2O)C3)C    		 (1S,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol
    19052
    ESF
    CHEMBL520733
    DB12463
    ZINC000003989041    		 1 C19 H27 N3 O4 InChI=1S/C19H27N3O4/c1-11
    (2)16(23)18(25)20-12(3)17
    (24)21-15-14-8-6-5-7-13(1
    4)9-10-22(4)19(15)26/h5-8
    ,11-12,15-16,23H,9-10H2,1
    -4H3,(H,20,25)(H,21,24)/t
    12-,15-,16-/m0/s1;
    PKXWXXPNHIWQHW-RCBQFDQVSA-N    		 C[C@@H](C(=O)NC1c2ccccc2CCN(C1=O)C)NC(=O
    )[C@H](C(C)C)O; CC(C)[C@H](O)C(=O)N[C@@H
    ](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc12; C
    C(C)C(C(=O)NC(C)C(=O)NC1c2ccccc2CCN(C1=O
    )C)O; CC(C)[CH](O)C(=O)N[CH](C)C(=O)N[CH
    ]1C(=O)N(C)CCc2ccccc12    		 (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]butanamide
    19053
    ESG
    ZINC000103540716    		 2 C16 H24 N4 O8 S InChI=1S/C16H24N4O8S/c1-2
    -20-12(22)5-10(15(20)26)2
    9-7-9(14(25)18-6-13(23)24
    )19-11(21)4-3-8(17)16(27)
    28/h8-10H,2-7,17H2,1H3,(H
    ,18,25)(H,19,21)(H,23,24)
    (H,27,28)/t8-,9-,10-/m0/s
    1;
    QCPAUAAIPLHRLB-GUBZILKMSA-N    		 CCN1C(=O)C[C@@H](C1=O)SC[C@@H](C(=O)NCC(
    =O)O)NC(=O)CCC(C(=O)O)N; CCN1C(=O)C[C@H]
    (SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC
    (O)=O)C1=O; CCN1C(=O)CC(C1=O)SCC(C(=O)NC
    C(=O)O)NC(=O)CCC(C(=O)O)N; CCN1C(=O)C[CH
    ](SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(
    O)=O)C1=O    		 L-gamma-glutamyl-S-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-L-cysteinylglycine
    19054
    ESH
    CHEMBL1232575
    ZINC000016051885    		 1 C26 H31 Cl N4 O InChI=1S/C26H31ClN4O/c1-1
    5(2)23-21-20-4-3-13-30(20
    )24(17-7-9-18(10-8-17)25(
    28)29)22(21)26(32)31(23)1
    4-16-5-11-19(27)12-6-16/h
    5-12,15,20-24H,3-4,13-14H
    2,1-2H3,(H3,28,29)/t20-,2
    1-,22-,23+,24-/m0/s1;
    LVAIBFBNGXNDPW-NLPWIYRPSA-N    		 [H]N=C(c1ccc(cc1)C2C3C(C4N2CCC4)C(N(C3=O
    )Cc5ccc(cc5)Cl)C(C)C)N; [H]/N=C(\c1ccc(c
    c1)[C@H]2[C@@H]3[C@H]([C@H]4[N@@]2CCC4)[
    C@H](N(C3=O)Cc5ccc(cc5)Cl)C(C)C)/N; CC(C
    )[CH]1[CH]2[CH]3CCCN3[CH]([CH]2C(=O)N1Cc
    4ccc(Cl)cc4)c5ccc(cc5)C(N)=N; CC(C)[C@@H
    ]1[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C(=O)N1C
    c4ccc(Cl)cc4)c5ccc(cc5)C(N)=N; Clc1ccc(c
    c1)CN2C(=O)C5C(C2C(C)C)C3N(CCC3)C5c4ccc(
    C(=[N@H])N)cc4    		 4- [(1R,3AS,4R,8AS,8BR)- 2- (4-CHLOROBENZYL)- 1- ISOPROPYL- 3- OXODECAHYDROPYRROLO[3,4- A]PYRROLIZIN- 4- YL]BENZENECARBOXIMIDAMIDE
    19055
    ESI
    DB03136    		 6 C9 H8 I N2 S InChI=1S/C9H7IN2S/c10-6-2
    -1-3-7-5(6)4-8(13-7)9(11)
    12/h1-4H,(H3,11,12)/p+1;
    YERQOXAYAFWFEJ-UHFFFAOYSA-O    		 c1cc2c(cc(s2)C(=[NH2+])N)c(c1)I; NC(=[NH
    2+])c1sc2cccc(I)c2c1; Ic1cccc2sc(cc12)\C
    (=[NH2+])N    		 4-IODOBENZO[B]THIOPHENE-2-CARBOXAMIDINE
    19056
    ESJ
    CHEMBL443738
    ZINC000002584195    		 2 C11 H8 N2 O3 S2 InChI=1S/C11H8N2O3S2/c14-
    5-1-2-6-8(3-5)18-10(12-6)
    9-13-7(4-17-9)11(15)16/h1
    -3,7,14H,4H2,(H,15,16)/t7
    -/m1/s1;
    BJGNCJDXODQBOB-SSDOTTSWSA-N    		 c1cc2c(cc1O)sc(n2)C3=N[C@H](CS3)C(=O)O;
    O=C(O)C1N=C(SC1)c2sc3cc(O)ccc3n2; OC(=O)
    [C@H]1CSC(=N1)c2sc3cc(O)ccc3n2; c1cc2c(c
    c1O)sc(n2)C3=NC(CS3)C(=O)O; OC(=O)[CH]1C
    SC(=N1)c2sc3cc(O)ccc3n2    		 (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid;
    D-LUCIFERIN
    19057
    ESK
    CHEMBL4205248    		 1 C27 H28 Cl N5 O4 InChI=1S/C27H28ClN5O4/c28
    -22-13-29-27(30-20-8-10-3
    7-11-9-20)32-25(22)18-6-7
    -19-14-33(26(36)21(19)12-
    18)15-24(35)31-23(16-34)1
    7-4-2-1-3-5-17/h1-7,12-13
    ,20,23,34H,8-11,14-16H2,(
    H,31,35)(H,29,30,32)/t23-
    /m1/s1;
    MWUVKGXBEJSWSJ-HSZRJFAPSA-N    		 OC[C@@H](NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC
    4CCOCC4)ncc3Cl)c5ccccc5; c1ccc(cc1)C(CO)
    NC(=O)CN2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CC
    OCC5)Cl; OC[CH](NC(=O)CN1Cc2ccc(cc2C1=O)
    c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5; c1ccc(cc
    1)[C@@H](CO)NC(=O)CN2Cc3ccc(cc3C2=O)c4c(
    cnc(n4)NC5CCOCC5)Cl    		 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]ethanamide
    19058
    ESL
    CHEMBL193482
    DB04573
    ZINC000003815418    		 4 C18 H24 O3 InChI=1S/C18H24O3/c1-18-7
    -6-13-12-5-3-11(19)8-10(1
    2)2-4-14(13)15(18)9-16(20
    )17(18)21/h3,5,8,13-17,19
    -21H,2,4,6-7,9H2,1H3/t13-
    ,14-,15+,16-,17+,18+/m1/s
    1;
    PROQIPRRNZUXQM-ZXXIGWHRSA-N    		 CC12CCC3c4ccc(cc4CCC3C1CC(C2O)O)O; C[C]1
    2CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](O
    )[CH]2O; C[C@]12CC[C@H]3[C@@H](CCc4cc(O)
    ccc34)[C@@H]1C[C@@H](O)[C@@H]2O; Oc1cc4c
    (cc1)C3CCC2(C(CC(O)C2O)C3CC4)C; C[C@]12C
    C[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([
    C@@H]2O)O)O    		 ESTRIOL;
    1,3,5(10)-ESTRATRIENE-3,16,17-TRIOL
    19059
    ESM
    CHEMBL299613
    DB02342
    ZINC000003818826    		 1 C19 H26 O3 InChI=1S/C19H26O3/c1-19-8
    -7-12-13(15(19)5-6-18(19)
    21)4-3-11-9-16(20)17(22-2
    )10-14(11)12/h9-10,12-13,
    15,18,20-21H,3-8H2,1-2H3/
    t12-,13+,15-,18-,19-/m0/s
    1;
    CQOQDQWUFQDJMK-SSTWWWIQSA-N    		 COc1cc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3
    CCc2cc1O; COc1cc2[C@H]3CC[C@]4(C)[C@@H](
    O)CC[C@H]4[C@@H]3CCc2cc1O; CC12CCC3c4cc(
    c(cc4CCC3C1CCC2O)O)OC; Oc1cc4c(cc1OC)C3C
    CC2(C(CCC2O)C3CC4)C; C[C@]12CC[C@@H]3c4c
    c(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)OC    		 1,3,5(10)-ESTRATRIEN-2,3,17-BETA-TRIOL 2-METHYL ETHER;
    2-METHOXYESTRADIOL
    19060
    ESN
    CHEMBL4212211    		 1 C29 H32 Cl N5 O4 InChI=1S/C29H32ClN5O4/c1-
    17-4-3-5-19(12-17)25(16-3
    6)33-27(37)18(2)35-15-21-
    7-6-20(13-23(21)28(35)38)
    26-24(30)14-31-29(34-26)3
    2-22-8-10-39-11-9-22/h3-7
    ,12-14,18,22,25,36H,8-11,
    15-16H2,1-2H3,(H,33,37)(H
    ,31,32,34)/t18-,25-/m1/s1;
    XHOJEECXVUMYMF-IQGLISFBSA-N    		 Cc1cccc(c1)C(CO)NC(=O)C(C)N2Cc3ccc(cc3C2
    =O)c4c(cnc(n4)NC5CCOCC5)Cl; C[C@@H](N1Cc
    2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)C(=O)
    N[C@H](CO)c5cccc(C)c5; Cc1cccc(c1)[C@@H]
    (CO)NC(=O)[C@@H](C)N2Cc3ccc(cc3C2=O)c4c(
    cnc(n4)NC5CCOCC5)Cl; C[CH](N1Cc2ccc(cc2C
    1=O)c3nc(NC4CCOCC4)ncc3Cl)C(=O)N[CH](CO)
    c5cccc(C)c5    		 (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-methylphenyl)-2-oxidanyl-ethyl]propanamide
    19061
    ESO
    CHEMBL1232577    		 0 C18 H23 O5 P InChI=1S/C18H23O5P/c1-18-
    9-8-14-13-5-3-12(23-24(20
    ,21)22)10-11(13)2-4-15(14
    )16(18)6-7-17(18)19/h3,5,
    10,14-16H,2,4,6-9H2,1H3,(
    H2,20,21,22)/t14-,15-,16+
    ,18+/m1/s1;
    XYNRXDLLYXFCRS-CBZIJGRNSA-N    		 O=P(O)(O)Oc1cc4c(cc1)C3CCC2(C(=O)CCC2C3C
    C4)C; CC12CCC3c4ccc(cc4CCC3C1CCC2=O)OP(=
    O)(O)O; C[C@]12CC[C@H]3[C@@H](CCc4cc(O[P
    ](O)(O)=O)ccc34)[C@@H]1CCC2=O; C[C@]12CC
    [C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OP
    (=O)(O)O; C[C]12CC[CH]3[CH](CCc4cc(O[P](
    O)(O)=O)ccc34)[CH]1CCC2=O    		 O3-PHOSPHONOESTRONE
    19062
    ESP
    DB03876    		 3 C8 H8 N3 S InChI=1S/C8H7N3S/c9-7(10)
    6-4-5-2-1-3-11-8(5)12-6/h
    1-4H,(H3,9,10)/p+1;
    GZEJMYFXZMUAEC-UHFFFAOYSA-O    		 NC(=[NH2+])c1sc2ncccc2c1; n1cccc2c1sc(c2
    )\C(=[NH2+])N; c1cc2cc(sc2nc1)C(=[NH2+])
    N    		 THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDINE
    19063
    ESQ
    CHEMBL4213926    		 1 C23 H28 Cl N5 O3 InChI=1S/C23H28ClN5O3/c24
    -20-14-25-23(26-18-3-9-31
    -10-4-18)27-21(20)16-1-2-
    17-15-29(22(30)19(17)13-1
    6)6-5-28-7-11-32-12-8-28/
    h1-2,13-14,18H,3-12,15H2,
    (H,25,26,27);
    GWFKQIHFNOHJAK-UHFFFAOYSA-N    		 c1cc2c(cc1c3c(cnc(n3)NC4CCOCC4)Cl)C(=O)N
    (C2)CCN5CCOCC5; Clc1cnc(NC2CCOCC2)nc1c3c
    cc4CN(CCN5CCOCC5)C(=O)c4c3    		 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3~{H}-isoindol-1-one
    19064
    ESR
    DB04693
    ZINC000006067856    		 4 C18 H26 O2 InChI=1S/C18H26O2/c1-18-9
    -8-14-13-5-3-12(19)10-11(
    13)2-4-15(14)16(18)6-7-17
    (18)20/h11,13-16H,2-10H2,
    1H3/t11-,13-,14+,15+,16-,
    18-/m0/s1;
    CRDKSBHJIGNEOH-IMRIKWHGSA-N    		 O=C4CC3CCC2C1CCC(=O)C1(C)CCC2C3CC4; C[C@
    ]12CC[C@@H]3[C@H]4CCC(=O)C[C@@H]4CC[C@H]
    3[C@@H]1CCC2=O; CC12CCC3C(C1CCC2=O)CCC4C
    3CCC(=O)C4; C[C@]12CC[C@H]3[C@H]([C@@H]1
    CCC2=O)CC[C@@H]4[C@@H]3CCC(=O)C4; C[C]12
    CC[CH]3[CH]4CCC(=O)C[CH]4CC[CH]3[CH]1CCC
    2=O    		 5-ALPHA-ESTRAN-3,17-DIONE;
    (13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17(2H,4H)-DIONE
    19065
    ESS    		 2 C21 H36 N4 O10 S2 InChI=1S/C21H36N4O10S2/c1
    -12(2)6-15(24-20(29)35-14
    -8-21(9-14)10-25(11-21)36
    (3,30)31)18(27)23-16(19(2
    8)37(32,33)34)7-13-4-5-22
    -17(13)26/h12-16,19,28H,4
    -11H2,1-3H3,(H,22,26)(H,2
    3,27)(H,24,29)(H,32,33,34
    )/t13-,15-,16-,19+/m0/s1;
    MQSKUPXMBXNALP-QBWPOKONSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OC2CC3(C2)CN(C3)S(=O)(=O)C; CC(C
    )C[C@H](NC(=O)OC1CC2(C1)CN(C2)[S](C)(=O)
    =O)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)
    [S](O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H](
    C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O
    )OC2CC3(C2)CN(C3)S(=O)(=O)C; CC(C)C[CH](
    NC(=O)OC1CC2(C1)CN(C2)[S](C)(=O)=O)C(=O)
    N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O;
    O=S(C)(=O)N1CC2(CC(C2)OC(=O)NC(CC(C)C)C
    (=O)NC(CC2CCNC2=O)C(O)S(=O)(=O)O)C1    		 (1R,2S)-2-[(N-{[(2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    19066
    EST
    CHEMBL135
    DB00783
    ZINC000013520815    		 111 C18 H24 O2 InChI=1S/C18H24O2/c1-18-9
    -8-14-13-5-3-12(19)10-11(
    13)2-4-15(14)16(18)6-7-17
    (18)20/h3,5,10,14-17,19-2
    0H,2,4,6-9H2,1H3/t14-,15-
    ,16+,17+,18+/m1/s1;
    VOXZDWNPVJITMN-ZBRFXRBCSA-N    		 CC12CCC3c4ccc(cc4CCC3C1CCC2O)O; C[C@]12C
    C[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]
    2O)O; C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[
    CH]1CC[CH]2O; C[C@]12CC[C@H]3[C@@H](CCc4
    cc(O)ccc34)[C@@H]1CC[C@@H]2O; Oc1cc4c(cc
    1)C3CCC2(C(CCC2O)C3CC4)C    		 ESTRADIOL
    19067
    ESV
    CHEMBL11458
    ZINC000013579814    		 2 C12 H17 N5 InChI=1S/C12H17N5/c1-4-12
    (2,3)17-11(15-9-13)16-10-
    6-5-7-14-8-10/h5-8H,4H2,1
    -3H3,(H2,15,16,17);
    HKZNADVVGXKQDL-UHFFFAOYSA-N    		 CCC(C)(C)N=C(NC#N)Nc1cccnc1; CCC(C)(C)/N
    =C(\NC#N)/Nc1cccnc1    		 1-cyano-2-(2-methylbutan-2-yl)-3-pyridin-3-yl-guanidine;
    P1075
    19068
    ESW
    CHEMBL4206693    		 1 C28 H30 Cl N5 O3 InChI=1S/C28H30ClN5O3/c1-
    28(2,20-6-4-3-5-7-20)33-2
    4(35)17-34-16-19-9-8-18(1
    4-22(19)26(34)36)25-23(29
    )15-30-27(32-25)31-21-10-
    12-37-13-11-21/h3-9,14-15
    ,21H,10-13,16-17H2,1-2H3,
    (H,33,35)(H,30,31,32);
    OBEQPUMSPDLFGN-UHFFFAOYSA-N    		 CC(C)(c1ccccc1)NC(=O)CN2Cc3ccc(cc3C2=O)c
    4c(cnc(n4)NC5CCOCC5)Cl; CC(C)(NC(=O)CN1C
    c2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5cc
    ccc5    		 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-(2-phenylpropan-2-yl)ethanamide
    19069
    ESX
    DB04446    		 1 C9 H9 N2 S InChI=1S/C9H8N2S/c10-9(11
    )8-5-6-3-1-2-4-7(6)12-8/h
    1-5H,(H3,10,11)/p+1;
    JZWDLUGQTRKBNA-UHFFFAOYSA-O    		 NC(=[NH2+])c1sc2ccccc2c1; c1ccc2c(c1)cc(
    s2)C(=[NH2+])N; s2c1ccccc1cc2\C(=[NH2+])
    N    		 BENZO[B]THIOPHENE-2-CARBOXAMIDINE
    19070
    ESY
    ZINC000058631544    		 2 C32 H43 N3 O8 InChI=1S/C32H43N3O8/c1-4-
    22(2)26(19-36)28(37)30(39
    )33-18-12-11-17-27(31(40)
    42-20-24-13-7-5-8-14-24)3
    5-29(38)23(3)34-32(41)43-
    21-25-15-9-6-10-16-25/h5-
    10,13-16,19,22-23,26-28,3
    7H,4,11-12,17-18,20-21H2,
    1-3H3,(H,33,39)(H,34,41)(
    H,35,38)/t22-,23-,26-,27-
    ,28+/m0/s1;
    ODPOWFGUTQNCGV-RIBUPYHESA-N    		 CCC(C)C(C=O)C(C(=O)NCCCCC(C(=O)OCc1ccccc
    1)NC(=O)C(C)NC(=O)OCc2ccccc2)O; CC[C@H](
    C)[C@H](C=O)[C@H](C(=O)NCCCC[C@@H](C(=O)
    OCc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc2ccccc
    2)O; CC[C@H](C)[C@H](C=O)[C@@H](O)C(=O)N
    CCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1
    )C(=O)OCc2ccccc2; CC[CH](C)[CH](C=O)[CH]
    (O)C(=O)NCCCC[CH](NC(=O)[CH](C)NC(=O)OCc
    1ccccc1)C(=O)OCc2ccccc2; O=CC(C(C)CC)C(O
    )C(=O)NCCCCC(C(=O)OCc1ccccc1)NC(=O)C(NC(
    =O)OCc2ccccc2)C    		 benzyl N-[(benzyloxy)carbonyl]-L-alanyl-N~6~-[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]-L-lysinate
    19071
    ESZ
    CHEMBL1627335
    ZINC000005764473    		 2 C18 H23 Br O2 InChI=1S/C18H23BrO2/c1-18
    -7-6-13-12-5-3-11(20)8-10
    (12)2-4-14(13)15(18)9-16(
    19)17(18)21/h3,5,8,13-17,
    20-21H,2,4,6-7,9H2,1H3/t1
    3-,14-,15+,16-,17+,18+/m1
    /s1;
    ICCJJRSEGGYXMX-ZXXIGWHRSA-N    		 CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Br)O; C[C@
    ]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1
    C[C@@H](Br)[C@@H]2O; C[C@]12CC[C@@H]3c4c
    cc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)Br)
    O; C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]
    1C[CH](Br)[CH]2O; BrC4CC3C2C(c1ccc(O)cc1
    CC2)CCC3(C)C4O    		 (14beta,16alpha,17alpha)-16-bromoestra-1,3,5(10)-triene-3,17-diol
    19072
    ET
    CHEMBL48166
    DB17031
    ZINC000000119632    		 41 C21 H20 N3 InChI=1S/C21H19N3/c1-2-24
    -20-13-16(23)9-11-18(20)1
    7-10-8-15(22)12-19(17)21(
    24)14-6-4-3-5-7-14/h3-13,
    23H,2,22H2,1H3/p+1;
    QTANTQQOYSUMLC-UHFFFAOYSA-O    		 CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N;
    CC[n+]1c2cc(N)ccc2c3ccc(N)cc3c1c4ccccc4
    ; c4c3c1ccc(cc1c(c2ccccc2)[n+](c3cc(N)c4
    )CC)N    		 ETHIDIUM
    19073
    ET0
    DB07723
    ZINC000000195148    		 1 C12 H13 N O3 InChI=1S/C12H13NO3/c1-16-
    9-3-4-11-10(6-9)8(7-13-11
    )2-5-12(14)15/h3-4,6-7,13
    H,2,5H2,1H3,(H,14,15);
    ZLSZCJIWILJKMR-UHFFFAOYSA-N    		 COc1ccc2c(c1)c(c[nH]2)CCC(=O)O; COc1ccc2
    [nH]cc(CCC(O)=O)c2c1; O=C(O)CCc2c1cc(OC)
    ccc1nc2    		 3-(5-methoxy-1H-indol-3-yl)propanoic acid
    19074
    ET1
    CHEMBL1232583
    DB07724
    ZINC000039202807    		 5 C19 H19 N O6 S InChI=1S/C19H19NO6S/c1-25
    -14-4-7-16(8-5-14)27(23,2
    4)20-12-13(3-10-19(21)22)
    17-11-15(26-2)6-9-18(17)2
    0/h4-9,11-12H,3,10H2,1-2H
    3,(H,21,22);
    YMPALHOKRBVHOJ-UHFFFAOYSA-N    		 COc1ccc(cc1)S(=O)(=O)n2cc(c3c2ccc(c3)OC)
    CCC(=O)O; COc1ccc(cc1)[S](=O)(=O)n2cc(CC
    C(O)=O)c3cc(OC)ccc23; O=S(=O)(c1ccc(OC)c
    c1)n3c2ccc(OC)cc2c(c3)CCC(=O)O    		 3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-yl}propanoic acid
    19075
    ET2
    ZINC000054405088    		 2 C7 H6 F N3 InChI=1S/C7H6FN3/c8-4-1-2
    -5-6(3-4)11-7(9)10-5/h1-3
    H,(H3,9,10,11);
    MKYGXXIXMHTQFA-UHFFFAOYSA-N    		 Nc1[nH]c2cc(F)ccc2n1; c1cc2c(cc1F)[nH]c(
    n2)N    		 6-fluoro-1H-benzimidazol-2-amine
    19076
    ET3
    CHEMBL4300557
    ZINC000068202727    		 1 C30 H42 N2 O9 InChI=1S/C30H42N2O9/c1-5-
    22-23(19-28(35)32(11-13-3
    7-2)12-14-38-3)29(25(34)2
    0-24(22)33)30(36)21-6-7-2
    6(27(18-21)39-4)41-17-10-
    31-8-15-40-16-9-31/h6-7,1
    8,20,33-34H,5,8-17,19H2,1
    -4H3;
    VFUXSYAXEKYYMB-UHFFFAOYSA-N    		 CCc1c(O)cc(O)c(C(=O)c2ccc(OCCN3CCOCC3)c(
    OC)c2)c1CC(=O)N(CCOC)CCOC; CCc1c(cc(c(c1
    CC(=O)N(CCOC)CCOC)C(=O)c2ccc(c(c2)OC)OCC
    N3CCOCC3)O)O    		 2-[2-ethyl-6-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]carbonyl-3,5-bis(oxidanyl)phenyl]-~{N},~{N}-bis(2-methoxyethyl)ethanamide
    19077
    ET4
    ZINC000095628003    		 5 C40 H54 O2 InChI=1S/C40H54O2/c1-29(1
    7-13-19-31(3)21-23-37-33(
    5)25-35(41)27-39(37,7)8)1
    5-11-12-16-30(2)18-14-20-
    32(4)22-24-38-34(6)26-36(
    42)28-40(38,9)10/h11-21,2
    3,35-36,41-42H,25-28H2,1-
    10H3/b12-11+,17-13+,18-14
    +,23-21+,29-15+,30-16+,31
    -19+,32-20+/t35-,36-/m1/s
    1;
    HNYJHQMUSVNWPV-DRCJTWAYSA-N    		 CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/
    C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C[C
    @H](CC2(C)C)O)C)/C)/C; CC(=CC=CC=C(C)C=C
    C=C(C)C#CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C
    )C=CC2=C(C)C[CH](O)CC2(C)C; CC(=C/C=C/C=
    C(C)/C=C/C=C(C)/C#CC1=C(C)C[C@@H](O)CC1(
    C)C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O)CC2
    (C)C; CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=
    CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)
    C)C)C    		 (1~{R})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]cyclohex-3-en-1-ol;
    Diatoxanthin
    19078
    ET5    		 1 C10 H14 N4 O7 S InChI=1S/C10H14N4O7S/c11-
    2-6-1-7(9-3-12-5-20-9)8(4
    -14(6)10(15)16)13-21-22(1
    7,18)19/h1,3,5-6,8,13H,2,
    4,11H2,(H,15,16)(H,17,18,
    19)/t6-,8-/m0/s1;
    ABKLGTMGWHFUKR-XPUUQOCRSA-N    		 NC[CH]1C=C([CH](CN1C(O)=O)NO[S](O)(=O)=O
    )c2ocnc2; c1c(ocn1)C2=CC(N(CC2NOS(=O)(=O
    )O)C(=O)O)CN; c1c(ocn1)C2=C[C@H](N(C[C@@
    H]2NOS(=O)(=O)O)C(=O)O)CN; NC[C@@H]1C=C(
    [C@H](CN1C(O)=O)NO[S](O)(=O)=O)c2ocnc2    		 (3~{R},6~{S})-6-(aminomethyl)-4-(1,3-oxazol-5-yl)-3-(sulfooxyamino)-3,6-dihydro-2~{H}-pyridine-1-carboxylic acid
    19079
    ET6    		 2 C21 H36 N4 O10 S2 InChI=1S/C21H36N4O10S2/c1
    -12(2)6-15(24-20(29)35-14
    -8-21(9-14)10-25(11-21)36
    (3,30)31)18(27)23-16(19(2
    8)37(32,33)34)7-13-4-5-22
    -17(13)26/h12-16,19,28H,4
    -11H2,1-3H3,(H,22,26)(H,2
    3,27)(H,24,29)(H,32,33,34
    )/t13-,15-,16-,19-/m0/s1;
    MQSKUPXMBXNALP-FJXLLPKBSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OC2CC3(C2)CN(C3)S(=O)(=O)C; CC(C
    )C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C
    @@H](O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CN(C3)
    S(=O)(=O)C; CC(C)C[CH](NC(=O)OC1CC2(C1)C
    N(C2)[S](C)(=O)=O)C(=O)N[CH](C[CH]3CCNC3
    =O)[CH](O)[S](O)(=O)=O; CC(C)C[C@H](NC(=
    O)OC1CC2(C1)CN(C2)[S](C)(=O)=O)C(=O)N[C@
    @H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=
    O; O=S(C)(=O)N1CC2(CC(C2)OC(=O)NC(CC(C)C
    )C(=O)NC(CC2CCNC2=O)C(O)S(=O)(=O)O)C1    		 (1S,2S)-1-hydroxy-2-{[N-({[2-(methanesulfonyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    19080
    ET7
    ZINC000064666648    		 2 C23 H19 F N2 O2 S InChI=1S/C23H19FN2O2S/c1-
    2-26-19-12-11-17(25-22(27
    )13-15-7-9-16(24)10-8-15)
    14-21(19)29-20-6-4-3-5-18
    (20)23(26)28/h3-12,14H,2,
    13H2,1H3,(H,25,27);
    HMFFZASNCXIJTL-UHFFFAOYSA-N    		 CCN1c2ccc(cc2Sc3ccccc3C1=O)NC(=O)Cc4ccc(
    cc4)F; CCN1C(=O)c2ccccc2Sc3cc(NC(=O)Cc4c
    cc(F)cc4)ccc13    		 ~{N}-(5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)-2-(4-fluorophenyl)ethanamide
    19081
    ET8
    CHEMBL4101302    		 1 C18 H13 N3 InChI=1S/C18H13N3/c1-2-4-
    14(5-3-1)18-16-12-15(6-7-
    17(16)20-21-18)13-8-10-19
    -11-9-13/h1-12H,(H,20,21);
    JSIJZTBLHULTDZ-UHFFFAOYSA-N    		 c4cc(c2cc1c(nnc1cc2)c3ccccc3)ccn4; c1ccc
    (cc1)c2c3cc(ccc3[nH]n2)c4ccncc4; [nH]1nc
    (c2ccccc2)c3cc(ccc13)c4ccncc4    		 3-phenyl-5-(pyridin-4-yl)-1H-indazole
    19082
    ET9    		 8 C12 H18 N5 O12 P3 InChI=1S/C12H18N5O12P3/c1
    -5-6(3-27-31(23,24)29-32(
    25,26)28-30(20,21)22)8(18
    )2-7(5)17-4-14-9-10(17)15
    -12(13)16-11(9)19/h4,6-8,
    18H,1-3H2,(H,23,24)(H,25,
    26)(H2,20,21,22)(H3,13,15
    ,16,19)/t6-,7-,8-/m0/s1;
    YMBBDUCQYPKKJK-FXQIFTODSA-N    		 C=C1C(CC(C1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
    )O)n2cnc3c2NC(=NC3=O)N; C=C1[C@H](C[C@@H
    ]([C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)
    n2cnc3c2NC(=NC3=O)N; NC1=NC(=O)c2ncn([CH
    ]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[
    P](O)(O)=O)C3=C)c2N1; NC1=NC(=O)c2ncn([C
    @H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(
    =O)O[P](O)(O)=O)C3=C)c2N1    		 [[(1R,3S,5S)-3-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-methylidene-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphory l] phosphono hydrogen phosphate;
    Entecavir 5'-triphosphate
    19083
    ETA
    CHEMBL104943
    DB03994
    ZINC000008214617    		 21 C2 H7 N O InChI=1S/C2H7NO/c3-1-2-4/
    h4H,1-3H2;
    HZAXFHJVJLSVMW-UHFFFAOYSA-N    		 NCCO; OCCN; C(CO)N ETHANOLAMINE
    19084
    ETB
    ZINC000058638665    		 1 C20 H34 N7 O16 P3 InChI=1S/C20H34N7O16P3/c1
    -20(2,15(30)18(31)23-5-4-
    11(28)22-3)7-40-46(37,38)
    43-45(35,36)39-6-10-14(42
    -44(32,33)34)13(29)19(41-
    10)27-9-26-12-16(21)24-8-
    25-17(12)27/h8-10,13-15,1
    9,29-30H,4-7H2,1-3H3,(H,2
    2,28)(H,23,31)(H,35,36)(H
    ,37,38)(H2,21,24,25)(H2,3
    2,33,34)/t10-,13-,14-,15+
    ,19-/m1/s1;
    SJVFOTSCUDUYRA-BUQKYKDUSA-N    		 CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]
    1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)
    OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NC)O; CC(C
    )(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3
    c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NC)
    O; CNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](
    O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](
    O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23;
    CNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O
    )O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P
    ](O)(O)=O)n2cnc3c(N)ncnc23; O=C(NC)CCNC(
    =O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(
    n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O    		 Ethyl Coenzyme A;
    [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-{[3-(methylamino)-3-oxopropyl]amino}-4-oxobutyl dihydrogen diphosphate
    19085
    ETC
    CHEMBL282489
    ZINC000003940885    		 4 C22 H24 O2 InChI=1S/C22H24O2/c1-3-13
    -9-15-11-17(23)6-8-20(15)
    22-14(4-2)10-16-12-18(24)
    5-7-19(16)21(13)22/h5-8,1
    1-14,23-24H,3-4,9-10H2,1-
    2H3/t13-,14-/m1/s1;
    MASYAWHPJCQLSW-ZIAGYGMSSA-N    		 CCC1Cc2cc(ccc2C3=C1c4ccc(cc4CC3CC)O)O; C
    C[C@@H]1Cc2cc(O)ccc2C3=C1c4ccc(O)cc4C[C@
    H]3CC; CC[CH]1Cc2cc(O)ccc2C3=C1c4ccc(O)c
    c4C[CH]3CC; CC[C@@H]1Cc2cc(ccc2C3=C1c4cc
    c(cc4C[C@H]3CC)O)O; Oc4cc3c(C2=C(c1ccc(O
    )cc1CC2CC)C(CC)C3)cc4    		 (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8-DIOL
    19086
    ETD    		 0 C2 H2 InChI=1/C2H2/c1-2/h1-2H;
    HSFWRNGVRCDJHI-UHFFFAOYAY    		 C#C ETHENYLENE GROUP
    19087
    ETE
    CHEMBL1232586
    DB04332
    ZINC000001580161    		 0 C9 H20 O5 InChI=1S/C9H20O5/c1-11-4-
    5-13-8-9-14-7-6-12-3-2-10
    /h10H,2-9H2,1H3;
    ZNYRFEPBTVGZDN-UHFFFAOYSA-N    		 COCCOCCOCCOCCO; O(C)CCOCCOCCOCCO 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL
    19088
    ETF
    CHEMBL116675
    DB03226
    ZINC000003860799    		 59 C2 H3 F3 O InChI=1S/C2H3F3O/c3-2(4,5
    )1-6/h6H,1H2;
    RHQDFWAXVIIEBN-UHFFFAOYSA-N    		 OCC(F)(F)F; FC(F)(F)CO; C(C(F)(F)F)O TRIFLUOROETHANOL
    19089
    ETG    		 1 C29 H41 N3 O5 S InChI=1S/C29H41N3O5S/c1-3
    2(2)26-7-3-6-25-24(26)5-4
    -8-27(25)38(34,35)31-10-1
    2-37-14-13-36-11-9-30-28(
    33)29-18-21-15-22(19-29)1
    7-23(16-21)20-29/h3-8,21-
    23,31H,9-20H2,1-2H3,(H,30
    ,33)/t21-,22+,23-,29-;
    BPWBIQJYXZSEKW-SJNZTUBNSA-N    		 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCOCCOCCN
    C(=O)[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C
    4; CN(C)c1cccc2c1cccc2S(=O)(=O)NCCOCCOCC
    NC(=O)C34CC5CC(C3)CC(C5)C4; O=S(=O)(c2c1
    cccc(N(C)C)c1ccc2)NCCOCCOCCNC(=O)C35CC4C
    C(CC(C3)C4)C5    		 (3S,5S,7S)-N-(2-{2-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethoxy]ethoxy}ethyl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
    19090
    ETH    		 0 C2 H5 InChI=1/C2H6/c1-2/h1-2H3;
    OTMSDBZUPAUEDD-UHFFFAOYAK    		 C[CH2]; [CH2]C; CC ETHYL GROUP
    19091
    ETI    		 6 C2 H5 I InChI=1S/C2H5I/c1-2-3/h2H
    2,1H3;
    HVTICUPFWKNHNG-UHFFFAOYSA-N    		 ICC; CCI IODOETHANE
    19092
    ETJ
    CHEMBL100
    ZINC000000001224    		 1 C16 H18 N2 O3 InChI=1S/C16H18N2O3/c1-16
    (2)15(20)14(18-7-3-4-13(1
    8)19)11-8-10(9-17)5-6-12(
    11)21-16/h5-6,8,14-15,20H
    ,3-4,7H2,1-2H3/t14-,15+/m
    1/s1;
    TVZCRIROJQEVOT-CABCVRRESA-N    		 CC1([C@H]([C@@H](c2cc(ccc2O1)C#N)N3CCCC3
    =O)O)C; CC1(C)Oc2ccc(cc2[CH]([CH]1O)N3CC
    CC3=O)C#N; CC1(C)Oc2ccc(cc2[C@H]([C@@H]1
    O)N3CCCC3=O)C#N; CC1(C(C(c2cc(ccc2O1)C#N
    )N3CCCC3=O)O)C    		 (3S,4R)-2,2-dimethyl-3-oxidanyl-4-(2-oxidanylidenepyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile;
    Levcromakalim
    19093
    ETK    		 4 C23 H27 F3 N2 O4 S2 InChI=1S/C23H27F3N2O4S2/c
    24-17-18(25)22(34(27,31)3
    2)20(28-16-6-4-2-1-3-5-7-
    16)19(26)21(17)33-13-12-1
    4-8-10-15(11-9-14)23(29)3
    0/h8-11,16,28H,1-7,12-13H
    2,(H,29,30)(H2,27,31,32);
    NSPLIZZJJJBIDP-UHFFFAOYSA-N    		 c1cc(ccc1CCSc2c(c(c(c(c2F)F)S(=O)(=O)N)N
    C3CCCCCCC3)F)C(=O)O; N[S](=O)(=O)c1c(F)c
    (F)c(SCCc2ccc(cc2)C(O)=O)c(F)c1NC3CCCCCC
    C3    		 4-[2-[3-(cyclooctylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid
    19094
    ETL    		 1 C23 H24 Cl N5 O2 InChI=1S/C23H24ClN5O2/c24
    -16-7-5-15(6-8-16)23(11-1
    -2-12-23)22(31)29-13-3-4-
    19(29)21(30)27-20-10-9-17
    -18(26-20)14-25-28-17/h5-
    10,14,19H,1-4,11-13H2,(H,
    25,28)(H,26,27,30)/t19-/m
    1/s1;
    IDPXNSVWJPGGFG-LJQANCHMSA-N    		 Clc1ccc(cc1)C1(CCCC1)C(=O)N1CCCC1C(=O)Nc
    1ccc2[NH]ncc2n1; Clc1ccc(cc1)C2(CCCC2)C(
    =O)N3CCC[CH]3C(=O)Nc4ccc5[nH]ncc5n4; c1c
    c(ccc1C2(CCCC2)C(=O)N3CCC[C@@H]3C(=O)Nc4
    ccc5c(n4)cn[nH]5)Cl; c1cc(ccc1C2(CCCC2)C
    (=O)N3CCCC3C(=O)Nc4ccc5c(n4)cn[nH]5)Cl;
    Clc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[C@@H]3C(
    =O)Nc4ccc5[nH]ncc5n4    		 1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-1H-pyrazolo[4,3-b]pyridin-5-yl-D-prolinamide
    19095
    ETM
    CHEMBL136145
    DB01803
    ZINC000005299036    		 31 C5 H14 N S InChI=1S/C5H13NS/c1-6(2,3
    )4-5-7/h4-5H2,1-3H3/p+1;
    VFUGTBZQGUVGEX-UHFFFAOYSA-O    		 SCC[N+](C)(C)C; C[N+](C)(C)CCS 2-(TRIMETHYLAMMONIUM)ETHYL THIOL
    19096
    ETN
    CHEMBL1232589
    DB02396
    ZINC000002031662    		 3 C3 H9 N InChI=1S/C3H9N/c1-3-4-2/h
    4H,3H2,1-2H3;
    LIWAQLJGPBVORC-UHFFFAOYSA-N    		 N(CC)C; CCNC METHYLETHYLAMINE
    19097
    ETO    		 0 C3 H6 O2 InChI=1/C3H6O2/c1-2-5-3-4
    /h3H,2H2,1H3;
    WBJINCZRORDGAQ-UHFFFAOYAO    		 O=COCC; CCOC=O ETHOXYCARBONYL GROUP
    19098
    ETP
    CHEMBL113381
    DB02858
    ZINC000169748478    		 2 C16 H14 B N O6 S3 InChI=1S/C16H14BNO6S3/c19
    -17(20)12-5-4-6-13(9-12)1
    8-27(23,24)16-10-15(11-25
    -16)26(21,22)14-7-2-1-3-8
    -14/h1-11,18-20H;
    YZOKHYPIQNIFRQ-UHFFFAOYSA-N    		 OB(O)c1cccc(N[S](=O)(=O)c2scc(c2)[S](=O)
    (=O)c3ccccc3)c1; O=S(=O)(c1csc(c1)S(=O)(
    =O)Nc2cccc(B(O)O)c2)c3ccccc3; B(c1cccc(c
    1)NS(=O)(=O)c2cc(cs2)S(=O)(=O)c3ccccc3)(
    O)O    		 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLBORONIC ACID
    19099
    ETQ
    CHEMBL8946
    DB15492
    ZINC000000001395    		 2 C17 H25 Cl N2 O3 InChI=1S/C17H25ClN2O3/c1-
    4-11-9-13(18)16(23-3)14(1
    5(11)21)17(22)19-10-12-7-
    6-8-20(12)5-2/h9,12,21H,4
    -8,10H2,1-3H3,(H,19,22)/t
    12-/m0/s1;
    AADCDMQTJNYOSS-LBPRGKRZSA-N    		 CCN1CCC[C@H]1CNC(=O)c2c(O)c(CC)cc(Cl)c2O
    C; CCc1cc(c(c(c1O)C(=O)NCC2CCCN2CC)OC)Cl
    ; CCc1cc(c(c(c1O)C(=O)NC[C@@H]2CCC[N@]2C
    C)OC)Cl; Clc1cc(c(O)c(c1OC)C(=O)NCC2N(CC
    )CCC2)CC; CCN1CCC[CH]1CNC(=O)c2c(O)c(CC)
    cc(Cl)c2OC    		 3-chloro-5-ethyl-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-6-hydroxy-2-methoxybenzamide
    19100
    ETR
    CHEMBL418471
    DB03917
    ZINC000012504028    		 1 C22 H33 N O InChI=1S/C22H33NO/c1-7-23
    -21(24)16-18(3)11-8-10-17
    (2)13-14-20-19(4)12-9-15-
    22(20,5)6/h8,10-11,13-14,
    16H,7,9,12,15H2,1-6H3,(H,
    23,24)/b11-8+,14-13+,17-1
    0+,18-16+;
    WKYDOCGICAMTKE-NBIQJRODSA-N    		 CCNC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C
    )C; CCNC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=
    C(CCCC1(C)C)C; O=C(NCC)\C=C(\C=C\C=C(\C=
    C\C1=C(CCCC1(C)C)C)C)C; CCNC(=O)C=C(C)C=
    CC=C(C)C=CC1=C(CCCC1(C)C)C; CCNC(=O)/C=C
    (C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C    		 N-ETHYL RETINAMIDE
    19101
    ETS
    CHEMBL218490
    DB00869
    ZINC000001530621    		 7 C10 H16 N2 O4 S3 InChI=1S/C10H16N2O4S3/c1-
    3-12-8-4-6(2)18(13,14)10-
    7(8)5-9(17-10)19(11,15)16
    /h5-6,8,12H,3-4H2,1-2H3,(
    H2,11,15,16)/t6-,8-/m0/s1;
    IAVUPMFITXYVAF-XPUUQOCRSA-N    		 O=S(=O)(c1sc2c(c1)C(NCC)CC(S2(=O)=O)C)N;
    CCNC1CC(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C
    ; CCN[C@H]1C[C@@H](S(=O)(=O)c2c1cc(s2)S(
    =O)(=O)N)C; CCN[CH]1C[CH](C)[S](=O)(=O)c
    2sc(cc12)[S](N)(=O)=O; CCN[C@H]1C[C@H](C
    )[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O    		 (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE;
    Dorzolamide
    19102
    ETT
    CHEMBL1232591
    ZINC000058660662    		 1 C21 H27 N O8 InChI=1S/C21H27NO8/c1-11-
    6-8-13(9-7-11)4-3-5-14-17
    (26)16(22-12(2)24)20(18(2
    7)15(25)10-23)30-19(14)21
    (28)29/h3-4,6-9,15-18,20,
    23,25-27H,5,10H2,1-2H3,(H
    ,22,24)(H,28,29)/b4-3+/t1
    5-,16-,17+,18-,20-/m1/s1;
    CCPSTGRFUHTVNN-ZSEVYCOTSA-N    		 CC(=O)N[C@@H]1[C@@H](O)C(=C(O[C@H]1[C@H]
    (O)[C@H](O)CO)C(O)=O)C/C=C/c2ccc(C)cc2;
    Cc1ccc(cc1)/C=C/CC2=C(O[C@H]([C@@H]([C@H
    ]2O)NC(=O)C)C([C@@H](CO)O)O)C(=O)O; Cc1c
    cc(cc1)C=CCC2=C(OC(C(C2O)NC(=O)C)C(C(CO)
    O)O)C(=O)O; CC(=O)N[CH]1[CH](O)C(=C(O[CH
    ]1[CH](O)[CH](O)CO)C(O)=O)CC=Cc2ccc(C)cc
    2; O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(O)
    C=1C\C=C\c2ccc(cc2)C    		 5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic acid;
    5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic acid
    19103
    ETU
    CHEMBL4513991
    ZINC000584905540    		 2 C24 H30 Cl N7 O2 InChI=1S/C24H30ClN7O2/c1-
    17-23(33)29(2)13-14-30(17
    )15-16-34-20-5-3-18(4-6-2
    0)19-9-11-31(12-10-19)22-
    8-7-21-26-27-24(25)32(21)
    28-22/h3-8,17,19H,9-16H2,
    1-2H3/t17-/m1/s1;
    IPCCFHHXDRGUOQ-QGZVFWFLSA-N    		 C[C@@H]1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC
    3)c4ccc5nnc(n5n4)Cl)C; C[C@H]1N(CCOc2ccc
    (cc2)C3CCN(CC3)c4ccc5nnc(Cl)n5n4)CCN(C)C
    1=O; CC1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC
    3)c4ccc5nnc(n5n4)Cl)C; C[CH]1N(CCOc2ccc(
    cc2)C3CCN(CC3)c4ccc5nnc(Cl)n5n4)CCN(C)C1
    =O    		 (3R)-4-(2-{4-[1-(3-chloro[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidinyl]phenoxy}ethyl)-1,3-dimethyl-2-piperazinone
    19104
    ETV
    CHEMBL885
    DB00879
    ZINC000003629271    		 2 C8 H10 F N3 O3 S InChI=1S/C8H10FN3O3S/c9-4
    -1-12(8(14)11-7(4)10)5-3-
    16-6(2-13)15-5/h1,5-6,13H
    ,2-3H2,(H2,10,11,14)/t5-,
    6+/m0/s1;
    XQSPYNMVSIKCOC-NTSWFWBYSA-N    		 C1C(OC(S1)CO)N2C=C(C(=NC2=O)N)F; C1[C@H]
    (O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F; FC=1C(
    =NC(=O)N(C=1)C2OC(SC2)CO)N; NC1=NC(=O)N(
    C=C1F)[CH]2CS[CH](CO)O2; NC1=NC(=O)N(C=C
    1F)[C@@H]2CS[C@H](CO)O2    		 4-AMINO-5-FLUORO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL]PYRIMIDIN-2(1H)-ONE;
    5-FLUORO-(-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE;
    (-)-BETA-2',3'-DIDEOXY-5-FLUORO-3'-THIACYTIDINE;
    EMTRICITABINE;
    EMTRIVA
    19105
    ETW    		 1 C29 H21 N O6 InChI=1S/C29H21NO6/c1-16-
    2-4-17(5-3-16)15-30-28(33
    )18-6-9-21(24(12-18)29(34
    )35)27-22-10-7-19(31)13-2
    5(22)36-26-14-20(32)8-11-
    23(26)27/h2-14,31H,15H2,1
    H3,(H,30,33)(H,34,35);
    ZZMIQNRGHIJJKN-UHFFFAOYSA-N    		 Cc1ccc(cc1)CNC(=O)c2ccc(c(c2)C(=O)O)C3=C
    4C=CC(=O)C=C4Oc5c3ccc(c5)O; Cc1ccc(CNC(=
    O)c2ccc(c(c2)C(O)=O)C3=C4C=CC(=O)C=C4Oc5
    cc(O)ccc35)cc1    		 5-[(4-methylphenyl)methylcarbamoyl]-2-(6-oxidanyl-3-oxidanylidene-4~{H}-xanthen-9-yl)benzoic acid
    19106
    ETX
    CHEMBL119596
    DB02249
    ZINC000001648262    		 2 C4 H10 O2 InChI=1S/C4H10O2/c1-2-6-4
    -3-5/h5H,2-4H2,1H3;
    ZNQVEEAIQZEUHB-UHFFFAOYSA-N    		 OCCOCC; CCOCCO 2-ETHOXYETHANOL
    19107
    ETY
    CHEMBL108475
    ZINC000001690956    		 4 C8 H10 O InChI=1S/C8H10O/c1-2-7-3-
    5-8(9)6-4-7/h3-6,9H,2H2,1
    H3;
    HXDOZKJGKXYMEW-UHFFFAOYSA-N    		 CCc1ccc(O)cc1; Oc1ccc(cc1)CC; CCc1ccc(cc
    1)O    		 4-ethylphenol
    19108
    ETZ
    CHEMBL16264
    DB13598
    ZINC000001657408    		 0 C4 H10 O InChI=1S/C4H10O/c1-3-5-4-
    2/h3-4H2,1-2H3;
    RTZKZFJDLAIYFH-UHFFFAOYSA-N    		 CCOCC; ethoxyethane diethyl ether
    19109
    EU    		 6 Eu InChI=1S/Eu/q+2;
    MGVUQZZTJGLWJV-UHFFFAOYSA-N    		 [Eu+2]; [Eu++] EUROPIUM ION
    19110
    EU0    		 0 C6 H14 N3 O2 InChI=1S/C6H13N3O2/c1-3(2
    )4(5(10)11)9-6(7)8/h3-4H,
    1-2H3,(H,10,11)(H4,7,8,9)
    /p+1/t4-/m0/s1;
    KRDSZDZVHLBUMZ-BYPYZUCNSA-O    		 CC(C)[CH](NC(N)=[NH2+])C(O)=O; CC(C)[C@@
    H](C(=O)O)NC(=[NH2+])N; CC(C)[C@H](NC(N)
    =[NH2+])C(O)=O; CC(C)C(C(=O)O)NC(=[NH2+]
    )N    		 1-[(2~{S})-3-methyl-1-oxidanylidene-butan-2-yl]guanidine
    19111
    EU1    		 1 C24 H28 Cl N3 O7 S InChI=1S/C24H28ClN3O7S/c1
    -24(23(30)27-31,36(3,32)3
    3)9-11-28-10-8-18(13-21(2
    8)29)17-4-6-19(7-5-17)35-
    15-16-12-20(25)22(34-2)26
    -14-16/h4-8,12,14,31H,9-1
    1,13,15H2,1-3H3,(H,27,30)
    /t24-/m1/s1;
    CDFIGPHKVBKXMP-XMMPIXPASA-N    		 CC(CCN1CC=C(CC1=O)c2ccc(cc2)OCc3cc(c(nc3
    )OC)Cl)(C(=O)NO)S(=O)(=O)C; C[C@@](CCN1C
    C=C(CC1=O)c2ccc(cc2)OCc3cc(c(nc3)OC)Cl)(
    C(=O)NO)S(=O)(=O)C; COc1ncc(COc2ccc(cc2)
    C3=CCN(CC[C](C)(C(=O)NO)[S](C)(=O)=O)C(=
    O)C3)cc1Cl; COc1ncc(COc2ccc(cc2)C3=CCN(C
    C[C@](C)(C(=O)NO)[S](C)(=O)=O)C(=O)C3)cc
    1Cl; COc1c(cc(cn1)COc2ccc(cc2)C=3CC(N(CC
    C(C)(C(NO)=O)S(C)(=O)=O)CC=3)=O)Cl    		 (2R)-4-[4-{4-[(5-chloro-6-methoxypyridin-3-yl)methoxy]phenyl}-2-oxo-3,6-dihydropyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
    19112
    EU2
    CHEMBL4204392    		 1 C17 H17 Cl N4 O2 InChI=1S/C17H17ClN4O2/c18
    -14-9-20-17(21-12-3-5-24-
    6-4-12)22-15(14)10-1-2-11
    -8-19-16(23)13(11)7-10/h1
    -2,7,9,12H,3-6,8H2,(H,19,
    23)(H,20,21,22);
    GIZKBEAJKWOWLS-UHFFFAOYSA-N    		 c1cc2c(cc1c3c(cnc(n3)NC4CCOCC4)Cl)C(=O)N
    C2; Clc1cnc(NC2CCOCC2)nc1c3ccc4CNC(=O)c4
    c3    		 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one
    19113
    EU3    		 4 Eu InChI=1S/Eu/q+3;
    LNBHUCHAFZUEGJ-UHFFFAOYSA-N    		 [Eu+3] EUROPIUM (III) ION
    19114
    EU4
    CHEMBL4247506    		 2 C26 H19 F3 N6 InChI=1S/C26H19F3N6/c1-15
    (2)35-25-23(24(30)32-14-3
    3-25)21(34-35)10-9-16-5-3
    -6-17-12-22(31-13-20(16)1
    7)18-7-4-8-19(11-18)26(27
    ,28)29/h3-8,11-15H,1-2H3,
    (H2,30,32,33);
    OFBWCZMTFNTSHE-UHFFFAOYSA-N    		 CC(C)n1c2c(c(n1)C#Cc3cccc4c3cnc(c4)c5ccc
    c(c5)C(F)(F)F)c(ncn2)N; c34c(C#Cc2c1c(nc
    nc1N)n(C(C)C)n2)cccc3cc(nc4)c5cc(ccc5)C(
    F)(F)F; CC(C)n1nc(C#Cc2cccc3cc(ncc23)c4c
    ccc(c4)C(F)(F)F)c5c(N)ncnc15    		 1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    19115
    EU5
    CHEMBL4559358    		 1 C26 H36 Cl N7 O4 S InChI=1S/C26H36ClN7O4S/c2
    7-21-11-10-19(15-28)20(14
    -21)16-32-24(35)23-9-5-13
    -34(23)25(36)22(8-4-12-31
    -26(29)30)33-39(37,38)17-
    18-6-2-1-3-7-18/h1-3,6-7,
    10-11,14,22-23,33H,4-5,8-
    9,12-13,15-17,28H2,(H,32,
    35)(H4,29,30,31)/t22-,23-
    /m0/s1;
    MWLLGEVAEDIFRC-GOTSBHOMSA-N    		 NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH]
    (CCCNC(N)=N)N[S](=O)(=O)Cc3ccccc3; NCc1c
    cc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C
    CCNC(N)=N)N[S](=O)(=O)Cc3ccccc3; [H]/N=C
    (\N)/NCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc
    2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3; c1ccc
    (cc1)CS(=O)(=O)NC(CCCNC(=N)N)C(=O)N2CCCC
    2C(=O)NCc3cc(ccc3CN)Cl    		 (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide
    19116
    EU7    		 0 C12 H21 N InChI=1S/C12H21N/c1-8(13)
    12-5-9-2-10(6-12)4-11(3-9
    )7-12/h8-11H,2-7,13H2,1H3
    /t8-,9-,10+,11-,12-/m0/s1;
    UBCHPRBFMUDMNC-SVNGYHJRSA-N    		 C[CH](N)C12CC3CC(CC(C3)C1)C2; CC(N)C12CC
    3CC(C1)CC(C2)C3; C[C@H](N)C12CC3CC(CC(C3
    )C1)C2; CC(C12CC3CC(C1)CC(C3)C2)N; C[C@@
    H](C12CC3CC(C1)CC(C3)C2)N    		 (1S)-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-amine;
    S-RIMANTADINE
    19117
    EU9    		 6 C21 H26 N7 O7 S InChI=1S/C21H25N7O7S/c22-
    12(21(31)32)5-6-36(7-11-3
    -1-2-4-13(11)28(33)34)8-1
    4-16(29)17(30)20(35-14)27
    -10-26-15-18(23)24-9-25-1
    9(15)27/h1-4,9-10,12,14,1
    6-17,20,29-30H,5-8,22H2,(
    H2-,23,24,25,31,32)/p+1/t
    12-,14-,16-,17-,20-,36-/m
    1/s1;
    UTGYKEAAXXLVQJ-OUPAZNFWSA-O    		 N[CH](CC[S+](C[CH]1O[CH]([CH](O)[CH]1O)n
    2cnc3c(N)ncnc23)Cc4ccccc4[N](=O)=O)C(O)=
    O; c1ccc(c(c1)C[S+](CCC(C(=O)O)N)CC2C(C(
    C(O2)n3cnc4c3ncnc4N)O)O)N(=O)=O; N[C@H](
    CC[S@@+](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)
    n2cnc3c(N)ncnc23)Cc4ccccc4[N](=O)=O)C(O)
    =O; c1ccc(c(c1)C[S+](CC[C@H](C(=O)O)N)C[
    C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc
    4N)O)O)N(=O)=O    		 [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3R)-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-[(2-nitrophenyl)methyl]sulfanium
    19118
    EUA
    CHEMBL4597142    		 3 C42 H50 N8 O6 S InChI=1S/C42H50N8O6S/c43-
    28-32-6-8-33(9-7-32)29-44
    -41(53)37-26-30-10-14-34(
    15-11-30)45-39(51)18-20-4
    9-22-24-50(25-23-49)21-19
    -40(52)46-35-16-12-31(13-
    17-35)27-38(42(54)47-37)4
    8-57(55,56)36-4-2-1-3-5-3
    6/h1-17,37-38,48H,18-29,4
    3H2,(H,44,53)(H,45,51)(H,
    46,52)(H,47,54)/t37-,38+/
    m0/s1;
    AFXLLOQEGPNGRX-QPPIDDCLSA-N    		 c1ccc(cc1)S(=O)(=O)N[C@@H]2Cc3ccc(cc3)NC
    (=O)CCN4CCN(CCC(=O)Nc5ccc(cc5)C[C@H](NC2
    =O)C(=O)NCc6ccc(cc6)CN)CC4; NCc1ccc(CNC(
    =O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(=
    O)Nc5ccc(C[C@@H](N[S](=O)(=O)c6ccccc6)C(
    =O)N2)cc5)cc3)cc1; NCc1ccc(cc1)CNC(=O)C1
    Cc2ccc(NC(=O)CCN3CCN(CCC(=O)Nc4ccc(CC(NS
    (=O)(=O)c5ccccc5)C(=O)N1)cc4)CC3)cc2; NC
    c1ccc(CNC(=O)[CH]2Cc3ccc(NC(=O)CCN4CCN(C
    C4)CCC(=O)Nc5ccc(C[CH](N[S](=O)(=O)c6ccc
    cc6)C(=O)N2)cc5)cc3)cc1; c1ccc(cc1)S(=O)
    (=O)NC2Cc3ccc(cc3)NC(=O)CCN4CCN(CCC(=O)N
    c5ccc(cc5)CC(NC2=O)C(=O)NCc6ccc(cc6)CN)C
    C4    		 (6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(benzenesulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide
    19119
    EUB
    CHEMBL4468228    		 4 C15 H11 N3 O S InChI=1S/C15H11N3OS/c16-8
    -10-1-3-11(4-2-10)9-19-12
    -5-6-13-14(7-12)20-15(17)
    18-13/h1-7H,9H2,(H2,17,18
    );
    ZIROAUYIWZSHKG-UHFFFAOYSA-N    		 c1cc(ccc1COc2ccc3c(c2)sc(n3)N)C#N; Nc1sc
    2cc(OCc3ccc(cc3)C#N)ccc2n1    		 4-[(2-azanyl-1,3-benzothiazol-6-yl)oxymethyl]benzenecarbonitrile
    19120
    EUD
    ZINC000058638637    		 0 C15 H26 InChI=1S/C15H26/c1-11(2)1
    3-7-9-15(4)8-5-6-12(3)14(
    15)10-13/h12-14H,1,5-10H2
    ,2-4H3/t12-,13+,14+,15-/m
    1/s1;
    DJLBUNMUAZWONS-CBBWQLFWSA-N    		 C=C(\C1CCC2(CCCC(C2C1)C)C)C; C[C@@H]1CCC
    [C@]2(C)CC[C@@H](C[C@@H]12)C(C)=C; CC1CC
    C[C@]2([C@H]1C[C@H](CC2)C(=C)C)C; CC1CCC
    C2(C1CC(CC2)C(=C)C)C; C[CH]1CCC[C]2(C)CC
    [CH](C[CH]12)C(C)=C    		 EUDESMANE CATION
    19121
    EUE
    CHEMBL432942
    ZINC000000129448    		 4 C8 H8 N2 O2 S2 InChI=1S/C8H8N2O2S2/c1-14
    (11,12)5-2-3-6-7(4-5)13-8
    (9)10-6/h2-4H,1H3,(H2,9,1
    0);
    ZYHNHJAMVNINSY-UHFFFAOYSA-N    		 C[S](=O)(=O)c1ccc2nc(N)sc2c1; CS(=O)(=O)
    c1ccc2c(c1)sc(n2)N    		 6-methylsulfonyl-1,3-benzothiazol-2-amine
    19122
    EUF
    CHEMBL4635138
    ZINC000139000010    		 1 C9 H9 N S3 InChI=1S/C9H9NS3/c1-2-11-
    13-9-10-7-5-3-4-6-8(7)12-
    9/h3-6H,2H2,1H3;
    JJOOBYVUSPDHJX-UHFFFAOYSA-N    		 CCSSc1sc2ccccc2n1; CCSSc1nc2ccccc2s1 2-(ethyldisulfanyl)-1,3-benzothiazole
    19123
    EUG
    CHEMBL193598
    ZINC000000391122    		 19 C10 H12 O2 InChI=1S/C10H12O2/c1-3-4-
    8-5-6-9(11)10(7-8)12-2/h3
    -7,11H,1-2H3/b4-3+;
    BJIOGJUNALELMI-ONEGZZNKSA-N    		 C/C=C/c1ccc(c(c1)OC)O; COc1cc(C=CC)ccc1O
    ; Oc1ccc(cc1OC)/C=C/C; CC=Cc1ccc(c(c1)OC
    )O; COc1cc(\C=C\C)ccc1O    		 2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol;
    Isoeugenol
    19124
    EUH
    CHEMBL95463
    ZINC000002567167    		 4 C8 H5 F3 N2 S2 InChI=1S/C8H5F3N2S2/c9-8(
    10,11)15-4-1-2-5-6(3-4)14
    -7(12)13-5/h1-3H,(H2,12,1
    3);
    PBRVVEXJMLEKMJ-UHFFFAOYSA-N    		 c1cc2c(cc1SC(F)(F)F)sc(n2)N; Nc1sc2cc(SC
    (F)(F)F)ccc2n1    		 6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-amine
    19125
    EUI
    CHEMBL2146883
    DB05239
    ZINC000060325170    		 4 C21 H21 F3 I N3 O2 InChI=1S/C21H21F3IN3O2/c2
    2-14-6-5-13(19(18(14)24)2
    7-16-7-4-12(25)9-15(16)23
    )20(29)28-10-21(30,11-28)
    17-3-1-2-8-26-17/h4-7,9,1
    7,26-27,30H,1-3,8,10-11H2
    /t17-/m0/s1;
    BSMCAPRUBJMWDF-KRWDZBQOSA-N    		 c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C
    3)([C@@H]4CCCCN4)O; OC1(CN(C1)C(=O)c2ccc
    (F)c(F)c2Nc3ccc(I)cc3F)[CH]4CCCCN4; OC1(
    CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[
    C@@H]4CCCCN4; c1cc(c(cc1I)F)Nc2c(ccc(c2F
    )F)C(=O)N3CC(C3)(C4CCCCN4)O; O=C(c2ccc(F
    )c(F)c2Nc1ccc(I)cc1F)N4CC(O)(C3NCCCC3)C4    		 [3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]-[3-OXIDANYL-3-[(2S)-PIPERIDIN-2-YL]AZETIDIN-1-YL]METHANONE
    19126
    EUJ
    CHEMBL5279916
    ZINC000150344366    		 19 C25 H49 O19 P3 InChI=1S/C25H49O19P3/c1-3
    -5-7-9-11-13-18(26)39-15-
    17(41-19(27)14-12-10-8-6-
    4-2)16-40-47(37,38)44-25-
    21(29)23(42-45(31,32)33)2
    0(28)24(22(25)30)43-46(34
    ,35)36/h17,20-25,28-30H,3
    -16H2,1-2H3,(H,37,38)(H2,
    31,32,33)(H2,34,35,36)/t1
    7-,20-,21-,22-,23-,24+,25
    -/m1/s1;
    QXHVLVSULWMTCV-DICZBTHZSA-N    		 CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H](
    [C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O
    )(O)O)O)OC(=O)CCCCCCC; CCCCCCCC(=O)OC[C@
    H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P
    ](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C
    @H]1O)OC(=O)CCCCCCC; C1(C(C(C(C(C1O)OP(O
    )(O)=O)O)OP(O)(O)=O)O)OP(=O)(O)OCC(COC(=
    O)CCCCCCC)OC(CCCCCCC)=O; CCCCCCCC(=O)OC[
    CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O
    )(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)O
    C(=O)CCCCCCC; CCCCCCCC(=O)OCC(COP(=O)(O)
    OC1C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O
    )OC(=O)CCCCCCC    		 (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate
    19127
    EUK
    CHEMBL4439011    		 4 C14 H10 Cl2 N2 S2 InChI=1S/C14H10Cl2N2S2/c1
    5-10-3-1-8(5-11(10)16)7-1
    9-9-2-4-12-13(6-9)20-14(1
    7)18-12/h1-6H,7H2,(H2,17,
    18);
    MEVVEKKHDRENAE-UHFFFAOYSA-N    		 Nc1sc2cc(SCc3ccc(Cl)c(Cl)c3)ccc2n1; c1cc
    (c(cc1CSc2ccc3c(c2)sc(n3)N)Cl)Cl    		 6-[(3,4-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-2-amine
    19128
    EUL
    ZINC000001162823    		 2 C17 H14 Br N3 O S InChI=1S/C17H14BrN3OS/c18
    -12-7-3-1-5-10(12)16(22)2
    1-15-14-11-6-2-4-8-13(11)
    23-17(14)20-9-19-15/h1,3,
    5,7,9H,2,4,6,8H2,(H,19,20
    ,21,22);
    KFSLRFWIPVMBNT-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)Nc2c3c4c(sc3ncn2)CCCC4)B
    r; Brc1ccccc1C(=O)Nc2ncnc3sc4CCCCc4c23    		 2-bromanyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzamide
    19129
    EUM    		 1 C22 H23 N5 O4 S InChI=1S/C22H23N5O4S/c23-
    19-3-1-2-4-20(19)27-22(29
    )16-7-9-17(10-8-16)25-14-
    21(28)26-13-15-5-11-18(12
    -6-15)32(24,30)31/h1-12,2
    5H,13-14,23H2,(H,26,28)(H
    ,27,29)(H2,24,30,31);
    KRLAWRCHRJIBIQ-UHFFFAOYSA-N    		 c1ccc(c(c1)N)NC(=O)c2ccc(cc2)NCC(=O)NCc3
    ccc(cc3)S(=O)(=O)N; Nc1ccccc1NC(=O)c2ccc
    (NCC(=O)NCc3ccc(cc3)[S](N)(=O)=O)cc2    		 ~{N}-(2-aminophenyl)-4-[[2-oxidanylidene-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzamide;
    N-(2-aminophenyl)-4-((2-oxo-2-((4-sulfamoylbenzyl)amino)ethyl)amino)benzamide
    19130
    EUN
    CHEMBL4247751    		 1 C19 H15 N3 O InChI=1S/C19H15N3O/c1-11-
    13(7-8-17-18(11)19(23)22-
    12(2)21-17)14-9-10-20-16-
    6-4-3-5-15(14)16/h3-10H,1
    -2H3,(H,21,22,23);
    CNEUJSQUCXSRDD-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)NC(=N2)C)c3ccnc4c3cccc4;
    CC1=Nc2ccc(c(C)c2C(=O)N1)c3ccnc4ccccc34    		 2,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-4-one
    19131
    EUO
    CHEMBL4861375    		 2 C14 H14 N4 O2 S InChI=1S/C14H14N4O2S/c1-1
    5-13-8-12(17-14(18-13)21(
    2,19)20)9-3-4-11-10(7-9)5
    -6-16-11/h3-8,16H,1-2H3,(
    H,15,17,18);
    RTONKOFFKFVXAW-UHFFFAOYSA-N    		 CNc1cc(nc(n1)[S](C)(=O)=O)c2ccc3[nH]ccc3
    c2; CNc1cc(nc(n1)S(=O)(=O)C)c2ccc3c(c2)c
    c[nH]3    		 6-(1H-indol-5-yl)-N-methyl-2-methylsulfonyl-pyrimidin-4-amine
    19132
    EUP    		 0 C4 H10 N2 O3 InChI=1S/C4H10N2O3/c5-1-2
    (7)3(6)4(8)9/h2-3,7H,1,5-
    6H2,(H,8,9)/t2-,3-/m0/s1;
    ACWKOLUJJZRCNF-HRFVKAFMSA-N    		 NC(C(=O)O)C(O)CN; C(C(C(C(=O)O)N)O)N; C(
    [C@@H]([C@@H](C(=O)O)N)O)N; NC[C@H](O)[C
    @H](N)C(O)=O; NC[CH](O)[CH](N)C(O)=O    		 4-amino-L-allothreonine
    19133
    EUQ    		 2 C27 H31 Cl N10 O2 InChI=1S/C27H31ClN10O2/c1
    -3-24(39)31-12-13-38-17-2
    0(36-37-38)15-30-14-18-8-
    10-19(11-9-18)33-27-32-16
    -22(28)25(35-27)34-23-7-5
    -4-6-21(23)26(40)29-2/h4-
    11,16-17,30H,3,12-15H2,1-
    2H3,(H,29,40)(H,31,39)(H2
    ,32,33,34,35);
    NQZYJQAUOJXIDJ-UHFFFAOYSA-N    		 CCC(=O)NCCn1cc(nn1)CNCc2ccc(cc2)Nc3ncc(c
    (n3)Nc4ccccc4C(=O)NC)Cl; CCC(=O)NCCn1cc(
    CNCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3
    )cc2)nn1    		 2-[[5-chloranyl-2-[[4-[[[1-[2-(propanoylamino)ethyl]-1,2,3-triazol-4-yl]methylamino]methyl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
    19134
    EUR
    CHEMBL2180969
    ZINC000095574585    		 1 C19 H12 Cl3 F N4 O3 InChI=1S/C19H12Cl3FN4O3/c
    20-11-3-9(6-24)4-12(5-11)
    30-17-13(21)2-1-10(15(17)
    23)7-25-19(29)16-18(22)27
    -14(8-28)26-16/h1-5,28H,7
    -8H2,(H,25,29)(H,26,27);
    AASNTQJUPFQRBO-UHFFFAOYSA-N    		 c1cc(c(c(c1CNC(=O)c2c(nc([nH]2)CO)Cl)F)O
    c3cc(cc(c3)Cl)C#N)Cl; OCc1[nH]c(C(=O)NCc
    2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2F)c(Cl)n1
    ; Clc3nc(nc3C(=O)NCc2ccc(Cl)c(Oc1cc(C#N)
    cc(Cl)c1)c2F)CO    		 4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-2-(hydroxymethyl)-1H-imidazole-5-carboxamide
    19135
    EUS    		 0 C20 H39 N5 O9 S InChI=1S/C20H39N5O9S/c1-2
    0(28)8-31-19(14(27)17(20)
    24-2)34-16-12(25-35(3,29)
    30)6-11(23)15(13(16)26)33
    -18-10(22)5-4-9(7-21)32-1
    8/h4,10-19,24-28H,5-8,21-
    23H2,1-3H3/t10-,11+,12-,1
    3+,14-,15-,16+,17-,18-,19
    -,20+/m1/s1;
    YMZLOLIFCOUGLA-CPIRLDNISA-N    		 CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@
    @H]2[C@@H](O)[C@H](O[C@H]3OC(=CC[C@H]3N)
    CN)[C@@H](N)C[C@H]2N[S](C)(=O)=O; CC1(CO
    C(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN
    )N)N)NS(=O)(=O)C)O; CS(=O)(NC2CC(N)C(OC1
    OC(=CCC1N)CN)C(C2OC3C(C(C(C)(CO3)O)NC)O)
    O)=O; CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH
    ]2[CH](O)[CH](O[CH]3OC(=CC[CH]3N)CN)[CH]
    (N)C[CH]2N[S](C)(=O)=O; C[C@@]1(CO[C@@H]
    ([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]
    ([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)C
    N)N)N)NS(=O)(=O)C)O    		 N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]methanesulfonamide
    19136
    EUT
    CHEMBL4536855
    ZINC000144989825    		 1 C18 H17 F5 N4 O2 InChI=1S/C18H17F5N4O2/c19
    -11-7-12(20)9-13(8-11)27-
    14(18(21,22)23)1-2-26-16(
    28)10-15(24-17(26)27)25-3
    -5-29-6-4-25/h7-10,14H,1-
    6H2/t14-/m0/s1;
    XTBZCKNQFVGNFT-AWEZNQCLSA-N    		 c1c(cc(cc1F)F)N2[C@@H](CCN3C2=NC(=CC3=O)
    N4CCOCC4)C(F)(F)F; Fc1cc(cc(F)c1)N4C3=NC
    (N2CCOCC2)=CC(=O)N3CCC4C(F)(F)F; Fc1cc(F
    )cc(c1)N2[CH](CCN3C(=O)C=C(N=C23)N4CCOCC
    4)C(F)(F)F; c1c(cc(cc1F)F)N2C(CCN3C2=NC(
    =CC3=O)N4CCOCC4)C(F)(F)F; Fc1cc(F)cc(c1)
    N2[C@@H](CCN3C(=O)C=C(N=C23)N4CCOCC4)C(F
    )(F)F    		 (8S)-9-[3,5-bis(fluoranyl)phenyl]-2-morpholin-4-yl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
    19137
    EUU
    CHEMBL4860578    		 2 C21 H29 N5 O2 S InChI=1S/C21H29N5O2S/c1-5
    -10-22-20-15-18(23-21(24-
    20)29(4,27)28)16-7-8-19-1
    7(14-16)9-13-26(19)12-6-1
    1-25(2)3/h7-9,13-15H,5-6,
    10-12H2,1-4H3,(H,22,23,24
    );
    ZDOGUAMAYSSYLX-UHFFFAOYSA-N    		 CCCNc1cc(nc(n1)S(=O)(=O)C)c2ccc3c(c2)ccn
    3CCCN(C)C; CCCNc1cc(nc(n1)[S](C)(=O)=O)c
    2ccc3n(CCCN(C)C)ccc3c2    		 6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propyl-pyrimidin-4-amine
    19138
    EUW    		 2 C28 H29 Cl N8 O4 InChI=1S/C28H29ClN8O4/c1-
    3-21(38)31-12-13-32-22-23
    (25(40)24(22)39)33-14-16-
    8-10-17(11-9-16)35-28-34-
    15-19(29)26(37-28)36-20-7
    -5-4-6-18(20)27(41)30-2/h
    4-11,15,32-33H,3,12-14H2,
    1-2H3,(H,30,41)(H,31,38)(
    H2,34,35,36,37);
    DZXHGBLWWMPIRK-UHFFFAOYSA-N    		 CCC(=O)NCCNC1=C(C(=O)C1=O)NCc2ccc(cc2)Nc
    3ncc(c(n3)Nc4ccccc4C(=O)NC)Cl; CCC(=O)NC
    CNC1=C(NCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O
    )NC)n3)cc2)C(=O)C1=O    		 2-[[2-[[4-[[[3,4-bis(oxidanylidene)-2-[2-(propanoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]phenyl]amino]-5-chloranyl-pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
    19139
    EUX    		 1 C31 H34 F3 N9 O3 S InChI=1S/C31H34F3N9O3S/c1
    -19(2)43-24-14-28(38-27-6
    -7-35-30(39-27)20-15-37-4
    2(17-20)47(44,45)22-4-5-2
    2)36-16-23(24)29-25(43)12
    -21(41-10-8-40(3)9-11-41)
    13-26(29)46-18-31(32,33)3
    4/h6-7,12-17,19,22H,4-5,8
    -11,18H2,1-3H3,(H,35,36,3
    8,39);
    KMBMYNDPNVGEFI-UHFFFAOYSA-N    		 CC(C)n1c2cc(Nc3ccnc(n3)c4cnn(c4)[S](=O)(
    =O)C5CC5)ncc2c6c(OCC(F)(F)F)cc(cc16)N7CC
    N(C)CC7; CC(C)n1c2cc(cc(c2c3c1cc(nc3)Nc4
    ccnc(n4)c5cnn(c5)S(=O)(=O)C6CC6)OCC(F)(F
    )F)N7CCN(CC7)C    		 N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-[2,2,2-tris(fluoranyl)ethoxy]pyrido[4,3-b]indol-3-amine
    19140
    EUY
    CHEMBL2023524    		 2 C19 H21 N5 O5 S InChI=1S/C19H21N5O5S/c1-1
    9(18(26)22-27,30(2,28)29)
    8-12-23-11-7-15(13-17(23)
    25)14-3-5-16(6-4-14)24-20
    -9-10-21-24/h3-7,9-11,13,
    27H,8,12H2,1-2H3,(H,22,26
    )/t19-/m1/s1;
    QSXIGYJNQBFDCD-LJQANCHMSA-N    		 C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3
    )(C(=O)NO)S(=O)(=O)C; CC(CCN1C=CC(=CC1=O
    )c2ccc(cc2)n3nccn3)(C(=O)NO)S(=O)(=O)C;
    C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3
    )(C(=O)NO)[S](C)(=O)=O; C[C](CCN1C=CC(=C
    C1=O)c2ccc(cc2)n3nccn3)(C(=O)NO)[S](C)(=
    O)=O; C3(C=C(c1ccc(cc1)n2nccn2)C=CN3CCC(
    C)(S(C)(=O)=O)C(NO)=O)=O    		 (2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{2-oxo-4-[4-(2H-1,2,3-triazol-2-yl)phenyl]pyridin-1(2H)-yl}butanamide
    19141
    EV0
    CHEMBL235825
    ZINC000020595793    		 3 C7 H11 N3 O InChI=1S/C7H11N3O/c1-2-3-
    5-4-6(11)10-7(8)9-5/h4H,2
    -3H2,1H3,(H3,8,9,10,11);
    FSYKBAWAYYELHH-UHFFFAOYSA-N    		 O=C1C=C(N=C(N)N1)CCC; CCCC1=CC(=O)NC(=N1
    )N    		 2-amino-6-propylpyrimidin-4(3H)-one
    19142
    EV1
    CHEMBL19224
    DB01113
    ZINC000000056555    		 7 C20 H21 N O4 InChI=1S/C20H21NO4/c1-22-
    17-6-5-13(10-18(17)23-2)9
    -16-15-12-20(25-4)19(24-3
    )11-14(15)7-8-21-16/h5-8,
    10-12H,9H2,1-4H3;
    XQYZDYMELSJDRZ-UHFFFAOYSA-N    		 O(c1ccc(cc1OC)Cc3nccc2cc(OC)c(OC)cc23)C;
    COc1ccc(cc1OC)Cc2c3cc(c(cc3ccn2)OC)OC;
    COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC    		 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE;
    Papaverine
    19143
    EV2
    CHEMBL1232596
    ZINC000002445477    		 4 C12 H14 N4 InChI=1S/C12H14N4/c13-11-
    12(16-7-3-4-8-16)15-10-6-
    2-1-5-9(10)14-11/h1-2,5-6
    H,3-4,7-8H2,(H2,13,14);
    LWWDIFFPFOZSSB-UHFFFAOYSA-N    		 n1c3ccccc3nc(c1N2CCCC2)N; Nc1nc2ccccc2nc
    1N3CCCC3; c1ccc2c(c1)nc(c(n2)N3CCCC3)N    		 3-pyrrolidin-1-ylquinoxalin-2-amine
    19144
    EV3
    CHEMBL1221922
    ZINC000004709834    		 3 C10 H12 Cl N3 O InChI=1S/C10H12ClN3O/c11-
    7-2-3-9-8(6-7)13-10(12)14
    (9)4-1-5-15/h2-3,6,15H,1,
    4-5H2,(H2,12,13);
    NSMVCZCLMLZSOB-UHFFFAOYSA-N    		 Clc1cc2nc(N)n(c2cc1)CCCO; c1cc2c(cc1Cl)n
    c(n2CCCO)N; Nc1nc2cc(Cl)ccc2n1CCCO    		 3-(2-amino-5-chloro-1H-benzimidazol-1-yl)propan-1-ol
    19145
    EV4
    CHEMBL1221977
    ZINC000058592072    		 1 C18 H25 Cl N4 O InChI=1S/C18H25ClN4O/c1-2
    2(14-6-3-2-4-7-14)17(24)8
    -5-11-23-16-10-9-13(19)12
    -15(16)21-18(23)20/h9-10,
    12,14H,2-8,11H2,1H3,(H2,2
    0,21);
    UIWHCBCBZBYNDS-UHFFFAOYSA-N    		 CN(C1CCCCC1)C(=O)CCCn2c3ccc(cc3nc2N)Cl;
    Clc1cc2nc(N)n(c2cc1)CCCC(=O)N(C3CCCCC3)C
    ; CN(C1CCCCC1)C(=O)CCCn2c(N)nc3cc(Cl)ccc
    23    		 4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-N-methylbutanamide
    19146
    EV5
    CHEMBL1222240
    ZINC000058583410    		 1 C19 H27 Cl N4 O InChI=1S/C19H27ClN4O/c1-2
    -15(11-18(25)22-12-13-6-4
    -3-5-7-13)24-17-9-8-14(20
    )10-16(17)23-19(24)21/h8-
    10,13,15H,2-7,11-12H2,1H3
    ,(H2,21,23)(H,22,25)/t15-
    /m0/s1;
    UKACQFCXAAAWAE-HNNXBMFYSA-N    		 CCC(CC(=O)NCC1CCCCC1)n2c3ccc(cc3nc2N)Cl;
    O=C(NCC1CCCCC1)CC(n2c3ccc(Cl)cc3nc2N)CC
    ; CC[CH](CC(=O)NCC1CCCCC1)n2c(N)nc3cc(Cl
    )ccc23; CC[C@@H](CC(=O)NCC1CCCCC1)n2c3cc
    c(cc3nc2N)Cl; CC[C@@H](CC(=O)NCC1CCCCC1)
    n2c(N)nc3cc(Cl)ccc23    		 (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(cyclohexylmethyl)pentanamide
    19147
    EV6    		 1 C22 H29 Cl N4 O InChI=1S/C22H29ClN4O/c1-2
    -17(27-19-4-3-16(23)10-18
    (19)25-22(27)24)11-20(28)
    26-21-14-6-12-5-13(8-14)9
    -15(21)7-12/h3-4,10,12-15
    ,17,21H,2,5-9,11H2,1H3,(H
    2,24,25)(H,26,28)/t12-,13
    +,14-,15+,17-,21-/m0/s1;
    KMAKOMVKNWTGPE-LIXZBVSLSA-N    		 CCC(CC(=O)NC1C2CC3CC(C2)CC1C3)n4c5ccc(cc
    5nc4N)Cl; O=C(NC3C1CC2CC(C1)CC3C2)CC(n4c
    5ccc(Cl)cc5nc4N)CC; CC[CH](CC(=O)NC1C2CC
    3CC(C2)CC1C3)n4c(N)nc5cc(Cl)ccc45; CC[C@
    @H](CC(=O)NC1C2CC3CC(C2)CC1C3)n4c(N)nc5c
    c(Cl)ccc45; CC[C@@H](CC(=O)NC1C2CC3CC(C2
    )CC1C3)n4c5ccc(cc5nc4N)Cl    		 (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]pentanamide
    19148
    EV7    		 6 C20 H14 N2 O3 InChI=1S/C20H14N2O3/c23-2
    0(24)18-10-15(16-11-21-22
    -12-16)6-8-19(18)25-17-7-
    5-13-3-1-2-4-14(13)9-17/h
    1-12H,(H,21,22)(H,23,24);
    CKJXZYIEHQOLFR-UHFFFAOYSA-N    		 c1ccc2cc(ccc2c1)Oc3ccc(cc3C(=O)O)c4c[nH]
    nc4; c1cc(cc(C(O)=O)c1Oc2ccc3ccccc3c2)c4
    cnnc4; OC(=O)c1cc(ccc1Oc2ccc3ccccc3c2)c4
    c[nH]nc4    		 2-[(naphthalen-2-yl)oxy]-5-(1H-pyrazol-4-yl)benzoic acid
    19149
    EV8
    CHEMBL4452155    		 3 C23 H24 N4 O4 S InChI=1S/C23H24N4O4S/c1-3
    1-22(30)16-8-10-27(11-9-1
    6)21(29)15-4-2-14(3-5-15)
    13-25-20(28)17-6-7-18-19(
    12-17)32-23(24)26-18/h2-7
    ,12,16H,8-11,13H2,1H3,(H2
    ,24,26)(H,25,28);
    LUDBUNFYCFJHHY-UHFFFAOYSA-N    		 COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)CNC(=O)c
    3ccc4c(c3)sc(n4)N; COC(=O)C1CCN(CC1)C(=O
    )c2ccc(CNC(=O)c3ccc4nc(N)sc4c3)cc2    		 methyl 1-[4-[[(2-azanyl-1,3-benzothiazol-6-yl)carbonylamino]methyl]phenyl]carbonylpiperidine-4-carboxylate
    19150
    EV9    		 6 C44 H87 N2 O11 P InChI=1S/C44H87N2O11P/c1-
    3-5-7-9-11-13-15-17-19-21
    -23-25-27-32-42(48)53-37-
    40(57-43(49)33-28-26-24-2
    2-20-18-16-14-12-10-8-6-4
    -2)38-56-58(51,52)55-36-3
    9(47)35-54-44(50)41(46)31
    -29-30-34-45/h39-41,47H,3
    -38,45-46H2,1-2H3,(H,51,5
    2)/t39-,40+,41-/m0/s1;
    IKYFVWXVCARWQS-HMVVSKLPSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)
    OC[C@@H](O)COC(=O)[C@@H](N)CCCCN)OC(=O)C
    CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OCC(
    COP(=O)(O)OCC(COC(=O)C(CCCCN)N)O)OC(=O)C
    CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[C
    H](CO[P](O)(=O)OC[CH](O)COC(=O)[CH](N)CC
    CCN)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCC
    CCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COC(=O)
    [C@H](CCCCN)N)O)OC(=O)CCCCCCCCCCCCCCC    		 [(2~{R})-3-[[(2~{S})-3-[(2~{S})-2,6-bis(azanyl)hexanoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] hexadecanoate
    19151
    EVA
    CHEMBL1232598    		 4 C6 H9 N O6 InChI=1S/C6H9NO6/c8-2-1(6
    (12)13)7-5(11)4(10)3(2)9/
    h1-4,8-10H,(H,7,11)(H,12,
    13)/t1-,2+,3-,4+/m0/s1;
    YEWOHTVJCCDCCS-NTAGLIMJSA-N    		 C1(C(C(NC(=O)C1O)C(=O)O)O)O; [C@@H]1([C@
    @H]([C@H](NC(=O)[C@@H]1O)C(=O)O)O)O; O[C
    H]1[CH](O)[CH](NC(=O)[CH]1O)C(O)=O; O=C(
    O)C1NC(=O)C(O)C(O)C1O; O[C@H]1[C@H](O)[C
    @H](NC(=O)[C@@H]1O)C(O)=O    		 (2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid
    19152
    EVB
    CHEMBL4646079    		 77 C56 H48 O32 S8 InChI=1S/C56H48O32S8/c57-
    49-25-1-26-10-42(90(68,69
    )70)12-28(50(26)58)3-30-1
    4-44(92(74,75)76)16-32(52
    (30)60)5-34-18-46(94(80,8
    1)82)20-36(54(34)62)7-38-
    22-48(96(86,87)88)24-40(5
    6(38)64)8-39-23-47(95(83,
    84)85)21-37(55(39)63)6-35
    -19-45(93(77,78)79)17-33(
    53(35)61)4-31-15-43(91(71
    ,72)73)13-29(51(31)59)2-2
    7(49)11-41(9-25)89(65,66)
    67/h9-24,57-64H,1-8H2,(H,
    65,66,67)(H,68,69,70)(H,7
    1,72,73)(H,74,75,76)(H,77
    ,78,79)(H,80,81,82)(H,83,
    84,85)(H,86,87,88);
    KCEGJGDGMRAJEP-UHFFFAOYSA-N    		 c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5
    cc(cc(c5O)Cc6cc(cc(c6O)Cc7cc(cc(c7O)Cc8c
    c(cc(c8O)Cc9cc(cc(c9O)C2)S(=O)(=O)O)S(=O
    )(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)
    S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O; Oc1c
    2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7
    cc(cc(Cc8cc(cc(Cc9cc(cc(Cc1cc(c2)[S](O)(
    =O)=O)c9O)[S](O)(=O)=O)c8O)[S](O)(=O)=O)
    c7O)[S](O)(=O)=O)c6O)[S](O)(=O)=O)c5O)[S
    ](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=
    O)=O    		 sulfonato-calix[8]arene
    19153
    EVC
    CHEMBL4645817    		 2 C28 H39 N9 O4 S InChI=1S/C28H39N9O4S/c1-3
    -31-42(38,39)26-7-5-4-6-2
    3(26)33-28-30-21-29-27(34
    -28)32-22-8-9-24(37-12-10
    -35(2)11-13-37)25(20-22)4
    1-19-16-36-14-17-40-18-15
    -36/h4-9,20-21,31H,3,10-1
    9H2,1-2H3,(H2,29,30,32,33
    ,34);
    FOZHPNQPNMFWAV-UHFFFAOYSA-N    		 CCNS(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(c(
    c3)OCCN4CCOCC4)N5CCN(CC5)C; CCN[S](=O)(=
    O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCN(C)CC4)c(O
    CCN5CCOCC5)c3)n2    		 N-ethyl-2-[[4-[[4-(4-methylpiperazin-1-yl)-3-(2-morpholin-4-ylethoxy)phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
    19154
    EVD
    CHEMBL165346
    ZINC000027858187    		 5 C8 H7 N O3 S InChI=1S/C8H7NO3S/c9-13(1
    0,11)8-5-6-3-1-2-4-7(6)12
    -8/h1-5H,(H2,9,10,11);
    PBECZJTWMSIKFE-UHFFFAOYSA-N    		 N[S](=O)(=O)c1oc2ccccc2c1; c1ccc2c(c1)cc
    (o2)S(=O)(=O)N; O=S(=O)(c2oc1ccccc1c2)N    		 1-benzofuran-2-sulfonamide
    19155
    EVE
    ZINC000006490906    		 2 C7 H7 N3 O2 S InChI=1S/C7H7N3O2S/c8-13(
    11,12)7-9-5-3-1-2-4-6(5)1
    0-7/h1-4H,(H,9,10)(H2,8,1
    1,12);
    XRGHQBXKSHAQRB-UHFFFAOYSA-N    		 O=S(=O)(c2nc1ccccc1n2)N; c1ccc2c(c1)[nH]
    c(n2)S(=O)(=O)N; N[S](=O)(=O)c1[nH]c2ccc
    cc2n1    		 1H-benzimidazole-2-sulfonamide
    19156
    EVF
    CHEMBL168552
    ZINC000001847418    		 18 C7 H6 N2 O2 S2 InChI=1S/C7H6N2O2S2/c8-13
    (10,11)7-9-5-3-1-2-4-6(5)
    12-7/h1-4H,(H2,8,10,11);
    SDYMYAFSQACTQP-UHFFFAOYSA-N    		 c1ccc2c(c1)nc(s2)S(=O)(=O)N; N[S](=O)(=O
    )c1sc2ccccc2n1; O=S(=O)(c1nc2ccccc2s1)N    		 1,3-benzothiazole-2-sulfonamide
    19157
    EVG
    ZINC000034120373    		 2 C4 H5 N O3 S InChI=1S/C4H5NO3S/c5-9(6,
    7)4-2-1-3-8-4/h1-3H,(H2,5
    ,6,7);
    RHBMVXBGYGIDJN-UHFFFAOYSA-N    		 N[S](=O)(=O)c1occc1; O=S(=O)(N)c1occc1;
    c1cc(oc1)S(=O)(=O)N    		 furan-2-sulfonamide
    19158
    EVH
    CHEMBL4574085
    ZINC000039132637    		 4 C3 H5 N3 O2 S InChI=1S/C3H5N3O2S/c4-9(7
    ,8)3-5-1-2-6-3/h1-2H,(H,5
    ,6)(H2,4,7,8);
    PMTLRCDQMKXMRZ-UHFFFAOYSA-N    		 O=S(=O)(N)c1nccn1; N[S](=O)(=O)c1[nH]ccn
    1; c1cnc([nH]1)S(=O)(=O)N    		 1H-imidazole-2-sulfonamide
    19159
    EVI
    ZINC000001484979    		 4 C3 H4 N2 O2 S2 InChI=1S/C3H4N2O2S2/c4-9(
    6,7)3-5-1-2-8-3/h1-2H,(H2
    ,4,6,7);
    WKXVETMYCFRGET-UHFFFAOYSA-N    		 c1csc(n1)S(=O)(=O)N; O=S(=O)(N)c1nccs1;
    N[S](=O)(=O)c1sccn1    		 1,3-thiazole-2-sulfonamide
    19160
    EVJ
    CHEMBL3265256
    ZINC000001235183    		 3 C4 H5 N O2 S2 InChI=1S/C4H5NO2S2/c5-9(6
    ,7)4-2-1-3-8-4/h1-3H,(H2,
    5,6,7);
    KTFDYVNEGTXQCV-UHFFFAOYSA-N    		 c1cc(sc1)S(=O)(=O)N; O=S(=O)(N)c1sccc1;
    N[S](=O)(=O)c1sccc1    		 thiophene-2-sulfonamide
    19161
    EVK
    CHEMBL3590106
    DB13930
    ZINC000034642570    		 1 C21 H22 Cl2 N4 O2 InChI=1S/C21H22Cl2N4O2/c1
    -12(2)26-20-8-16(17(23)10
    -25-20)14-7-18(24-9-14)21
    (29)27-19(11-28)13-4-3-5-
    15(22)6-13/h3-10,12,19,24
    ,28H,11H2,1-2H3,(H,25,26)
    (H,27,29)/t19-/m1/s1;
    KSERXGMCDHOLSS-LJQANCHMSA-N    		 CC(C)Nc1cc(c(cn1)Cl)c2cc([nH]c2)C(=O)N[C
    @H](CO)c3cccc(c3)Cl; CC(C)Nc1cc(c(Cl)cn1
    )c2c[nH]c(c2)C(=O)N[C@H](CO)c3cccc(Cl)c3
    ; CC(C)Nc1cc(c(cn1)Cl)c2cc([nH]c2)C(=O)N
    C(CO)c3cccc(c3)Cl; CC(C)Nc1cc(c(Cl)cn1)c
    2c[nH]c(c2)C(=O)N[CH](CO)c3cccc(Cl)c3    		 4-[5-chloranyl-2-(propan-2-ylamino)pyridin-4-yl]-~{N}-[(1~{S})-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1~{H}-pyrrole-2-carboxamide
    19162
    EVL
    CHEMBL4641667    		 2 C28 H39 N9 O3 S InChI=1S/C28H39N9O3S/c1-4
    -31-41(38,39)26-8-6-5-7-2
    3(26)33-28-30-20-29-27(34
    -28)32-21-9-10-24(25(19-2
    1)40-3)37-13-11-22(12-14-
    37)36-17-15-35(2)16-18-36
    /h5-10,19-20,22,31H,4,11-
    18H2,1-3H3,(H2,29,30,32,3
    3,34);
    YJUANBRSJHPDHJ-UHFFFAOYSA-N    		 CCNS(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(c(
    c3)OC)N4CCC(CC4)N5CCN(CC5)C; CCN[S](=O)(
    =O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCC(CC4)N5CC
    N(C)CC5)c(OC)c3)n2    		 N-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
    19163
    EVM    		 5 C11 H14 N2 O8 P InChI=1S/C11H14N2O8P/c1-6
    -10(15)8(3-13-9(4-14)11(1
    6)17)7(2-12-6)5-21-22(18,
    19)20/h2-3,14-15H,4-5H2,1
    H3,(H,16,17)(H2,18,19,20)
    /q-1/b13-3+;
    JFLJYKRWFQAEDK-QLKAYGNNSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)C=N[C-](CO)C(=O
    )O)O; Cc1ncc(CO[P](O)(O)=O)c(C=N[C-](CO)
    C(O)=O)c1O; C(O)(=O)[C-](\N=C\c1c(c(ncc1
    COP(O)(O)=O)C)O)CO; Cc1c(c(c(cn1)COP(=O)
    (O)O)/C=N/[C-](CO)C(=O)O)O    		 L-Serine, N-[[3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl]methylene]
    19164
    EVN    		 0 C70 H97 Cl2 N O38 InChI=1S/C70H97Cl2NO38/c1
    -24-15-31(74)16-32(75)40(
    24)61(82)100-36-22-94-70(
    60-53(36)92-23-93-60)108-
    37-21-91-63(46(79)52(37)1
    09-70)106-65-56(89-13)45(
    78)51(35(101-65)20-86-10)
    104-64-47(80)55(50(87-11)
    27(4)97-64)105-66-57(81)6
    8(9)59(30(7)98-66)110-69(
    111-68)18-33(76)48(28(5)1
    07-69)102-38-17-34(99-39-
    19-67(8,73(84)85)58(90-14
    )29(6)96-39)49(26(3)95-38
    )103-62(83)41-25(2)42(71)
    44(77)43(72)54(41)88-12/h
    15-16,26-30,33-39,45-53,5
    5-60,63-66,74-81H,17-23H2
    ,1-14H3/t26-,27-,28-,29+,
    30-,33-,34-,35-,36-,37+,3
    8+,39-,45+,46-,47-,48-,49
    -,50+,51-,52-,53+,55-,56+
    ,57-,58+,59-,60-,63+,64+,
    65+,66+,67+,68-,69-,70-/m
    1/s1;
    UPADRKHAIMTUCC-LRNXXXSBSA-N    		 COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]
    4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]6
    OCO[C@@H]46)O[C@H]3[C@H]2O)[C@@H](OC)[C@
    @H](O)[C@@H]1O[C@@H]7O[C@H](C)[C@H](OC)[
    C@H](O[C@@H]8O[C@H](C)[C@H]9O[C@]%10(C[C
    @@H](O)[C@H](O[C@H]%11C[C@@H](O[C@@H]%12
    C[C@@](C)([C@@H](OC)[C@H](C)O%12)[N+]([O
    -])=O)[C@H](OC(=O)c%13c(C)c(Cl)c(O)c(Cl)
    c%13OC)[C@@H](C)O%11)[C@@H](C)O%10)O[C@]
    9(C)[C@@H]8O)[C@H]7O; Cc1cc(O)cc(O)c1C(O
    C2COC4(C3C2OCO3)OC5C(O4)C(C(OC5)OC6C(OC)
    C(O)C(C(O6)COC)OC7C(O)C(C(C(O7)C)OC)OC8C
    (O)C9(C(C(O8)C)OC%10(O9)OC(C)C(C(C%10)O)
    OC%11OC(C)C(C(C%11)OC%12OC(C)C(C(C%12)(C
    )[N+]([O-])=O)OC)OC(c%13c(c(c(c(c%13C)Cl
    )O)Cl)OC)=O)C)O)=O; COC[CH]1O[CH](O[CH]2
    OC[CH]3O[C]4(OC[CH](OC(=O)c5c(C)cc(O)cc5
    O)[CH]6OCO[CH]46)O[CH]3[CH]2O)[CH](OC)[C
    H](O)[CH]1O[CH]7O[CH](C)[CH](OC)[CH](O[C
    H]8O[CH](C)[CH]9O[C]%10(C[CH](O)[CH](O[C
    H]%11C[CH](O[CH]%12C[C](C)([CH](OC)[CH](
    C)O%12)[N+]([O-])=O)[CH](OC(=O)c%13c(C)c
    (Cl)c(O)c(Cl)c%13OC)[CH](C)O%11)[CH](C)O
    %10)O[C]9(C)[CH]8O)[CH]7O; Cc1cc(cc(c1C(
    =O)OC2COC3(C4C2OCO4)OC5COC(C(C5O3)O)OC6C
    (C(C(C(O6)COC)OC7C(C(C(C(O7)C)OC)OC8C(C9
    (C(C(O8)C)OC1(O9)CC(C(C(O1)C)OC1CC(C(C(O
    1)C)OC(=O)c1c(c(c(c(c1OC)Cl)O)Cl)C)OC1CC
    (C(C(O1)C)OC)(C)[N+](=O)[O-])O)C)O)O)O)O
    C)O)O; Cc1cc(cc(c1C(=O)O[C@@H]2CO[C@]3([
    C@H]4[C@H]2OCO4)O[C@H]5CO[C@H]([C@@H]([C
    @@H]5O3)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H
    ](O6)COC)O[C@H]7[C@@H]([C@H]([C@H]([C@H]
    (O7)C)OC)O[C@H]8[C@H]([C@@]9([C@@H]([C@H
    ](O8)C)O[C@@]1(O9)C[C@H]([C@@H]([C@H](O1
    )C)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)OC(=O
    )c1c(c(c(c(c1OC)Cl)O)Cl)C)O[C@@H]1C[C@](
    [C@H]([C@@H](O1)C)OC)(C)[N+](=O)[O-])O)C
    )O)O)O)OC)O)O    		 (2R,3R,4R,6S)-6-{[(2R,3aR,4R,4'R,5'S,6S,6'R,7S,7aR)-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-({(2R,3aS,3a'R,6S,7R,7' R,7aS,7a'S)-7'-[(2,4-dihydroxy-6-methylbenzoyl)oxy]-7-hydroxyoctahydro-4H-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-6-yl}ox y)-4-hydroxy-5-methoxy-2-(methoxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyltetrahydro-2H-pyran-4- yl]oxy}-4',7-dihydroxy-4,6',7a-trimethyloctahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-5'-yl]oxy}-4-{[(2R,4S,5R, 6S)-5-methoxy-4,6-dimethyl-4-nitrotetrahydro-2H-pyran-2-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate (non-preferred name);
    Evernimicin
    19165
    EVO
    CHEMBL3760057
    ZINC000004824092    		 2 C14 H10 N2 O InChI=1S/C14H10N2O/c17-14
    -12(8-10-4-3-7-15-9-10)11
    -5-1-2-6-13(11)16-14/h1-9
    H,(H,16,17)/b12-8+;
    ALVGMCFQOGIUFY-XYOKQWHBSA-N    		 c1ccc2c(c1)C(=Cc3cccnc3)C(=O)N2; c1ccc2c
    (c1)/C(=C\c3cccnc3)/C(=O)N2; O=C1Nc2cccc
    c2C1=Cc3cccnc3; O=C2C(c1c(cccc1)N2)=[C@H
    ]c3cnccc3; O=C/1Nc2ccccc2C/1=C/c3cccnc3    		 (3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one
    19166
    EVP
    CHEMBL44657
    DB00773
    ZINC000003938684    		 26 C29 H32 O13 InChI=1S/C29H32O13/c1-11-
    36-9-20-27(40-11)24(31)25
    (32)29(41-20)42-26-14-7-1
    7-16(38-10-39-17)6-13(14)
    21(22-15(26)8-37-28(22)33
    )12-4-18(34-2)23(30)19(5-
    12)35-3/h4-7,11,15,20-22,
    24-27,29-32H,8-10H2,1-3H3
    /t11-,15+,20-,21-,22+,24-
    ,25-,26-,27-,29+/m1/s1;
    VJJPUSNTGOMMGY-MRVIYFEKSA-N    		 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3
    =O)[C@H](O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@
    H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26; CC1OC
    C2C(O1)C(C(C(O2)OC3c4cc5c(cc4C(C6C3COC6=
    O)c7cc(c(c(c7)OC)O)OC)OCO5)O)O; C[C@@H]1
    OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O
    2)O[C@@H]3c4cc5c(cc4[C@H]([C@@H]6[C@@H]3
    COC6=O)c7cc(c(c(c7)OC)O)OC)OCO5)O)O; O=C
    1OCC7C1C(c2cc(OC)c(O)c(OC)c2)c4cc3OCOc3c
    c4C7OC6OC5C(OC(OC5)C)C(O)C6O; COc1cc(cc(
    OC)c1O)[CH]2[CH]3[CH](COC3=O)[CH](O[CH]4
    O[CH]5CO[CH](C)O[CH]5[CH](O)[CH]4O)c6cc7
    OCOc7cc26    		 (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol -5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside;
    Etoposide;
    VP-16
    19167
    EVQ
    CHEMBL4207147    		 1 C28 H30 Cl N5 O4 InChI=1S/C28H30ClN5O4/c1-
    17(18-4-3-5-22(12-18)37-2
    )31-25(35)16-34-15-20-7-6
    -19(13-23(20)27(34)36)26-
    24(29)14-30-28(33-26)32-2
    1-8-10-38-11-9-21/h3-7,12
    -14,17,21H,8-11,15-16H2,1
    -2H3,(H,31,35)(H,30,32,33
    )/t17-/m1/s1;
    OWNMUXCNXXWVMJ-QGZVFWFLSA-N    		 CC(c1cccc(c1)OC)NC(=O)CN2Cc3ccc(cc3C2=O)
    c4c(cnc(n4)NC5CCOCC5)Cl; COc1cccc(c1)[C@
    @H](C)NC(=O)CN2Cc3ccc(cc3C2=O)c4nc(NC5CC
    OCC5)ncc4Cl; COc1cccc(c1)[CH](C)NC(=O)CN
    2Cc3ccc(cc3C2=O)c4nc(NC5CCOCC5)ncc4Cl; C
    [C@H](c1cccc(c1)OC)NC(=O)CN2Cc3ccc(cc3C2
    =O)c4c(cnc(n4)NC5CCOCC5)Cl    		 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]ethanamide
    19168
    EVR
    CHEMBL4634918    		 1 C39 H52 N8 O5 S InChI=1S/C39H52N8O5S/c1-6
    -41-53(48,49)37-10-8-7-9-
    34(37)43-38-29(12-11-28-2
    3-32(50-3)26-33(24-28)51-
    4)27-40-39(44-38)42-30-13
    -14-35(36(25-30)52-5)47-1
    7-15-31(16-18-47)46-21-19
    -45(2)20-22-46/h7-10,13-1
    4,23-27,31,41H,6,11-12,15
    -22H2,1-5H3,(H2,40,42,43,
    44);
    WIMNUEGOKSDWHG-UHFFFAOYSA-N    		 CCNS(=O)(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(c
    (c3)OC)N4CCC(CC4)N5CCN(CC5)C)CCc6cc(cc(c
    6)OC)OC; CCN[S](=O)(=O)c1ccccc1Nc2nc(Nc3
    ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)ncc2CC
    c6cc(OC)cc(OC)c6    		 2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]pyrimidin-4-yl]amino]-N-ethyl-benzenesulfonamide
    19169
    EVS
    ZINC000014767986    		 4 C19 H20 N2 O InChI=1S/C19H20N2O/c1-2-1
    1-9-21-17-8-14-12-5-3-4-6
    -16(12)20-19(14)18(21)7-1
    3(11)15(17)10-22/h2-6,10,
    13,15,17-18,20H,7-9H2,1H3
    /b11-2-/t13-,15-,17-,18-/
    m0/s1;
    MHASSCPGKAMILD-MIOJWWSHSA-N    		 CC=C1CN2[CH]3Cc4c([nH]c5ccccc45)[CH]2C[C
    H]1[CH]3C=O; C\C=C/1\C[N@@]2[C@H]3Cc4c5c
    cccc5[nH]c4[C@@H]2C[C@@H]1[C@@H]3C=O; O=
    CC4C5\C(=C/C)CN3C(c2nc1ccccc1c2CC34)C5;
    CC=C1CN2C3Cc4c5ccccc5[nH]c4C2CC1C3C=O; C
    \C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]
    2C[C@@H]1[C@@H]3C=O    		 16-epi-Vellosimine
    19170
    EVT    		 2 C26 H46 N2 O8 InChI=1S/C26H46N2O8/c1-2-
    3-4-5-6-7-8-9-10-11-12-13
    -14-15-22(29)27-20(25(33)
    34)16-18-23(30)28-21(26(3
    5)36)17-19-24(31)32/h20-2
    1H,2-19H2,1H3,(H,27,29)(H
    ,28,30)(H,31,32)(H,33,34)
    (H,35,36)/t20-,21-/m0/s1;
    JFNZOURGWMREOJ-SFTDATJTSA-N    		 CCCCCCCCCCCCCCCC(=O)N[CH](CCC(=O)N[CH](C
    CC(O)=O)C(O)=O)C(O)=O; CCCCCCCCCCCCCCCC(
    =O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)
    O)C(=O)O; CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)
    NC(CCC(=O)O)C(=O)O)C(=O)O; CCCCCCCCCCCCC
    CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C
    (O)=O)C(O)=O    		 (2~{S})-2-[[(4~{S})-4-(hexadecanoylamino)-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid
    19171
    EVU    		 10 C17 H19 N3 O InChI=1S/C17H19N3O/c18-11
    -13-5-7-14(8-6-13)15-3-1-
    2-4-16(15)20-10-9-19-17(2
    1)12-20/h1-8H,9-12,18H2,(
    H,19,21);
    PENSDGIWXYUOBB-UHFFFAOYSA-N    		 c1ccc(c(c1)c2ccc(cc2)CN)N3CCNC(=O)C3; NC
    c1ccc(cc1)c2ccccc2N3CCNC(=O)C3    		 4-[2-[4-(aminomethyl)phenyl]phenyl]piperazin-2-one
    19172
    EVV
    CHEMBL4212386    		 2 C30 H40 N4 O11 InChI=1S/C30H40N4O11/c1-4
    -7-8-9-19(22(5-2)34(43)17
    -35)27(38)31-16-32-29(40)
    24-13-12-23(45-24)18-10-1
    1-20(25(14-18)44-6-3)28(3
    9)33-21(30(41)42)15-26(36
    )37/h10-14,17,19,21-22,43
    H,4-9,15-16H2,1-3H3,(H,31
    ,38)(H,32,40)(H,33,39)(H,
    36,37)(H,41,42)/t19-,21+,
    22-/m1/s1;
    SFAJGGFDBDWTMC-BAGYTPMASA-N    		 C(C(CC)N(O)C=O)(CCCCC)C(NCNC(=O)c1ccc(o1
    )c2ccc(C(=O)NC(C(O)=O)CC(=O)O)c(c2)OCC)=
    O; CCCCC[CH]([CH](CC)N(O)C=O)C(=O)NCNC(=
    O)c1oc(cc1)c2ccc(C(=O)N[CH](CC(O)=O)C(O)
    =O)c(OCC)c2; CCCCC[C@H]([C@@H](CC)N(O)C=
    O)C(=O)NCNC(=O)c1oc(cc1)c2ccc(C(=O)N[C@@
    H](CC(O)=O)C(O)=O)c(OCC)c2; CCCCCC(C(CC)
    N(C=O)O)C(=O)NCNC(=O)c1ccc(o1)c2ccc(c(c2
    )OCC)C(=O)NC(CC(=O)O)C(=O)O; CCCCC[C@H](
    [C@@H](CC)N(C=O)O)C(=O)NCNC(=O)c1ccc(o1)
    c2ccc(c(c2)OCC)C(=O)N[C@@H](CC(=O)O)C(=O
    )O    		 N-(2-ethoxy-4-{5-[({[(2R)-2-{(1R)-1-[formyl(hydroxy)amino]propyl}heptanoyl]amino}methyl)carbamoyl]furan-2-yl}benzene-1-carbonyl)-L-aspartic acid
    19173
    EVW
    CHEMBL4435791    		 3 C21 H17 N3 O S InChI=1S/C21H17N3OS/c22-2
    1-23-17-12-11-16(13-18(17
    )26-21)20(25)24-19(14-7-3
    -1-4-8-14)15-9-5-2-6-10-1
    5/h1-13,19H,(H2,22,23)(H,
    24,25);
    HWVRAXQZLQFQPC-UHFFFAOYSA-N    		 c1ccc(cc1)C(c2ccccc2)NC(=O)c3ccc4c(c3)sc
    (n4)N; Nc1sc2cc(ccc2n1)C(=O)NC(c3ccccc3)
    c4ccccc4    		 2-azanyl-~{N}-(diphenylmethyl)-1,3-benzothiazole-6-carboxamide
    19174
    EVY    		 2 C20 H37 N O3 InChI=1S/C20H37NO3/c1-3-5
    -7-9-10-12-14-17(13-11-8-
    6-4-2)19(22)21-18-15-16-2
    4-20(18)23/h17-18H,3-16H2
    ,1-2H3,(H,21,22)/t17-,18-
    /m0/s1;
    XGYNUFAUHRHVSH-ROUUACIJSA-N    		 CCCCCCCCC(CCCCCC)C(=O)NC1C(OCC1)=O; CCCC
    CCCC[C@H](CCCCCC)C(=O)N[C@H]1CCOC1=O; CC
    CCCCCCC(CCCCCC)C(=O)NC1CCOC1=O; CCCCCCCC
    [CH](CCCCCC)C(=O)N[CH]1CCOC1=O    		 (2S)-2-hexyl-N-[(3S)-2-oxooxolan-3-yl]decanamide
    19175
    EVZ
    CHEMBL4441552    		 3 C22 H23 N3 O3 S2 InChI=1S/C22H23N3O3S2/c1-
    28-21(27)16-8-10-25(11-9-
    16)20(26)15-4-2-14(3-5-15
    )13-29-17-6-7-18-19(12-17
    )30-22(23)24-18/h2-7,12,1
    6H,8-11,13H2,1H3,(H2,23,2
    4);
    PVFJNZMMPKRHCY-UHFFFAOYSA-N    		 COC(=O)C1CCN(CC1)C(=O)c2ccc(CSc3ccc4nc(N
    )sc4c3)cc2; COC(=O)C1CCN(CC1)C(=O)c2ccc(
    cc2)CSc3ccc4c(c3)sc(n4)N    		 methyl 1-[4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]phenyl]carbonylpiperidine-4-carboxylate
    19176
    EW0
    CHEMBL4747278    		 4 C24 H22 Cl N3 O5 S InChI=1S/C24H22ClN3O5S/c1
    -28-22(24(29)27-34(30,31)
    18-9-7-16(32-2)8-10-18)14
    -19-21(12-11-20(25)23(19)
    28)26-15-5-4-6-17(13-15)3
    3-3/h4-14,26H,1-3H3,(H,27
    ,29);
    JEHVWVLILUTLQN-UHFFFAOYSA-N    		 Cn1c(cc2c1c(ccc2Nc3cccc(c3)OC)Cl)C(=O)NS
    (=O)(=O)c4ccc(cc4)OC; COc1ccc(cc1)[S](=O
    )(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4)ccc(Cl)c
    3n2C    		 7-chloranyl-4-[(3-methoxyphenyl)amino]-N-(4-methoxyphenyl)sulfonyl-1-methyl-indole-2-carboxamide
    19177
    EW1    		 2 C28 H37 N7 O InChI=1S/C28H37N7O/c1-20-
    14-25-26(27(29)31-20)30-1
    9-35(25)24-17-34(18-24)28
    (36)22-10-11-32(16-22)15-
    21-8-12-33(13-9-21)23-6-4
    -2-3-5-7-23/h4,6,10-11,14
    ,16,19,21,23-24H,2-3,5,7-
    9,12-13,15,17-18H2,1H3,(H
    2,29,31)/t23-/m0/s1;
    HQHAEFHJXLPTMM-QHCPKHFHSA-N    		 Cc1cc2c(c(n1)N)ncn2C3CN(C3)C(=O)c4ccn(c4
    )CC5CCN(CC5)[C@@H]6CCCCC=C6; Cc1cc2c(c(n
    1)N)ncn2C3CN(C3)C(=O)c4ccn(c4)CC5CCN(CC5
    )C6CCCCC=C6; c65ncn(C1CN(C1)C(c4cn(CC2CC
    N(CC2)C3CCCCC=C3)cc4)=O)c5cc(nc6N)C; Cc1
    cc2n(cnc2c(N)n1)[CH]3CN(C3)C(=O)c4ccn(C[
    CH]5CCN(CC5)[CH]6CCCCC=C6)c4; Cc1cc2n(cn
    c2c(N)n1)[C@@H]3CN(C3)C(=O)c4ccn(C[C@H]5
    CCN(CC5)[C@@H]6CCCCC=C6)c4    		 [3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)azetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl )-1H-pyrrol-3-yl]methanone;
    MTF1497
    19178
    EW2    		 1 C21 H16 Cl N5 InChI=1S/C21H16ClN5/c22-2
    1-19(17-8-4-5-9-18(17)24-
    21)20-15(12-26-11-10-23-1
    4-26)13-27(25-20)16-6-2-1
    -3-7-16/h1-11,13-14,24H,1
    2H2;
    RNSBGQRYBQOSEQ-UHFFFAOYSA-N    		 c1ccc(cc1)n2cc(c(n2)c3c4ccccc4[nH]c3Cl)C
    n5ccnc5; Clc1[nH]c2ccccc2c1c3nn(cc3Cn4cc
    nc4)c5ccccc5    		 2-chloranyl-3-[4-(imidazol-1-ylmethyl)-1-phenyl-pyrazol-3-yl]-1~{H}-indole
    19179
    EW3    		 0 C9 H14 F N2 O8 P InChI=1S/C9H14FN2O8P/c10-
    6-7(14)4(3-19-21(16,17)18
    )20-8(6)12-2-1-5(13)11-9(
    12)15/h4,6-8,14H,1-3H2,(H
    ,11,13,15)(H2,16,17,18)/t
    4-,6-,7-,8-/m1/s1;
    QEKJBDVYKHPUGN-XVFCMESISA-N    		 C1CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O
    )F; O[C@H]1[C@@H](F)[C@@H](O[C@@H]1CO[P]
    (O)(O)=O)N2CCC(=O)NC2=O; C1CN(C(=O)NC1=O
    )[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)
    O)O)F; O[CH]1[CH](F)[CH](O[CH]1CO[P](O)(
    O)=O)N2CCC(=O)NC2=O    		 [(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)-1,3-diazinan-1-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    19180
    EW4
    CHEMBL4520134    		 2 C29 H39 N7 O InChI=1S/C29H39N7O/c1-21-
    15-25-26(27(30)32-21)31-2
    0-36(25)29(2)18-35(19-29)
    28(37)23-11-12-33(17-23)1
    6-22-9-13-34(14-10-22)24-
    7-5-3-4-6-8-24/h5,7,11-12
    ,15,17,20,22,24H,3-4,6,8-
    10,13-14,16,18-19H2,1-2H3
    ,(H2,30,32)/t24-/m0/s1;
    AVKAVKZKOFSSMY-DEOSSOPVSA-N    		 c1(ccn(c1)CC3CCN(C2CCCCC=C2)CC3)C(=O)N6C
    C(n4cnc5c4cc(C)nc5N)(C6)C; Cc1cc2n(cnc2c
    (N)n1)[C]3(C)CN(C3)C(=O)c4ccn(C[CH]5CCN(
    CC5)[CH]6CCCCC=C6)c4; Cc1cc2n(cnc2c(N)n1
    )[C@@]3(C)CN(C3)C(=O)c4ccn(C[C@@H]5CCN(C
    C5)[C@@H]6CCCCC=C6)c4; Cc1cc2c(c(n1)N)nc
    n2C3(CN(C3)C(=O)c4ccn(c4)CC5CCN(CC5)C6CC
    CCC=C6)C; Cc1cc2c(c(n1)N)ncn2C3(CN(C3)C(
    =O)c4ccn(c4)CC5CCN(CC5)[C@@H]6CCCCC=C6)C    		 [3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone;
    MTF9975
    19181
    EW5    		 1 C21 H17 N5 O InChI=1S/C21H17N5O/c27-21
    (24-14-16-6-10-22-11-7-16
    )19-15-26(18-4-2-1-3-5-18
    )25-20(19)17-8-12-23-13-9
    -17/h1-13,15H,14H2,(H,24,
    27);
    IOZGCMLGYOLKER-UHFFFAOYSA-N    		 c1ccc(cc1)n2cc(c(n2)c3ccncc3)C(=O)NCc4cc
    ncc4; O=C(NCc1ccncc1)c2cn(nc2c3ccncc3)c4
    ccccc4    		 1-phenyl-3-pyridin-4-yl-~{N}-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
    19182
    EW6
    ZINC000002042820    		 3 C4 H9 N O3 InChI=1S/C4H9NO3/c1-4(5,2
    -6)3(7)8/h6H,2,5H2,1H3,(H
    ,7,8)/t4-/m0/s1;
    CDUUKBXTEOFITR-BYPYZUCNSA-N    		 CC(CO)(C(=O)O)N; C[C@](CO)(C(=O)O)N; C[C
    ](N)(CO)C(O)=O; C[C@](N)(CO)C(O)=O    		 alpha-methyl-L-serine;
    (2S)-2-azanyl-2-methyl-3-oxidanyl-propanoic acid
    19183
    EW8
    CHEMBL1169674
    ZINC000030731058    		 2 C19 H38 O2 InChI=1S/C19H38O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-19(20)21/h2
    -18H2,1H3,(H,20,21);
    ISYWECDDZWTKFF-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCCCC(O)=O; CCCCCCCCCCCCCC
    CCCCC(=O)O    		 nonadecanoic acid
    19184
    EW9    		 2 C27 H46 N4 O10 S InChI=1S/C27H46N4O10S/c1-
    16(2)12-19(22(33)29-20(23
    (34)42(37,38)39)13-17-6-9
    -28-21(17)32)30-24(35)40-
    18-14-27(15-18)7-10-31(11
    -8-27)25(36)41-26(3,4)5/h
    16-20,23,34H,6-15H2,1-5H3
    ,(H,28,32)(H,29,33)(H,30,
    35)(H,37,38,39)/t17-,19-,
    20-,23-/m0/s1;
    UCJPXTXBXDDVDN-UDSSINMLSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OC2CC3(C2)CCN(CC3)C(=O)OC(C)(C)C
    ; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC
    1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OC2CC3(C2)
    CCN(CC3)C(=O)OC(C)(C)C; O=C1NCCC1CC(NC(=
    O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)C(=O)OC(
    C)(C)C)C1)C(O)S(=O)(=O)O; CC(C)C[C@H](NC
    (=O)OC1CC2(CCN(CC2)C(=O)OC(C)(C)C)C1)C(=
    O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O
    )(=O)=O; CC(C)C[CH](NC(=O)OC1CC2(CCN(CC2
    )C(=O)OC(C)(C)C)C1)C(=O)N[CH](C[CH]3CCNC
    3=O)[CH](O)[S](O)(=O)=O    		 (1S,2S)-2-{[N-({[7-(tert-butoxycarbonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    19185
    EWA
    ZINC000198908969    		 4 C11 H16 B N O5 InChI=1S/C11H16BNO5/c1-7(
    12(15)16)13-11(14)10-8(17
    -2)5-4-6-9(10)18-3/h4-7,1
    5-16H,1-3H3,(H,13,14)/t7-
    /m1/s1;
    DXKXQRZEPYKFAT-SSDOTTSWSA-N    		 B([C@@H](C)NC(=O)c1c(cccc1OC)OC)(O)O; CO
    c1cccc(OC)c1C(=O)N[C@H](C)B(O)O; COc1ccc
    c(OC)c1C(=O)N[CH](C)B(O)O; B(C(C)NC(=O)c
    1c(cccc1OC)OC)(O)O; O=C(c1c(OC)cccc1OC)N
    C(B(O)O)C    		 [(1S)-1-{[(2,6-DIMETHOXYPHENYL)CARBONYL]AMINO}ETHYL]BORONIC ACID
    19186
    EWB
    ZINC000198343719    		 4 C16 H19 B N O4 InChI=1S/C16H19BNO4/c1-12
    (17(20,21)22)18-16(19)15-
    10-6-5-9-14(15)11-13-7-3-
    2-4-8-13/h2-10,12,20-22H,
    11H2,1H3,(H,18,19)/q-1/t1
    2-/m1/s1;
    KXUAFLYMMJHXHZ-GFCCVEGCSA-N    		 C[CH](NC(=O)c1ccccc1Cc2ccccc2)[B-](O)(O)
    O; O=C(c1ccccc1Cc2ccccc2)NC([B-](O)(O)O)
    C; [B-]([C@@H](C)NC(=O)c1ccccc1Cc2ccccc2
    )(O)(O)O; C[C@@H](NC(=O)c1ccccc1Cc2ccccc
    2)[B-](O)(O)O; [B-](C(C)NC(=O)c1ccccc1Cc
    2ccccc2)(O)(O)O    		 [(1S)-1-{[(2-benzylphenyl)carbonyl]amino}ethyl](trihydroxy)borate(1-)
    19187
    EWC    		 0 C10 H14 N5 O9 P InChI=1S/C10H14N5O9P/c11-
    8-12-6(17)10(14-8)7(18)13
    -9(19)15(10)5-1-3(16)4(24
    -5)2-23-25(20,21)22/h3-5,
    16H,1-2H2,(H,13,18,19)(H2
    ,20,21,22)(H3,11,12,14,17
    )/t3-,4+,5+,10+/m0/s1;
    YZGJDNWNYOGONM-XPCBYELVSA-N    		 NC1=NC(=O)[C]2(N1)N([CH]3C[CH](O)[CH](CO
    [P](O)(O)=O)O3)C(=O)NC2=O; C1C(C(OC1N2C(
    =O)NC(=O)C23C(=O)N=C(N3)N)COP(=O)(O)O)O;
    NC1=NC(=O)[C@@]2(N1)N([C@H]3C[C@H](O)[C
    @@H](CO[P](O)(O)=O)O3)C(=O)NC2=O; C1[C@@
    H]([C@H](O[C@H]1N2C(=O)NC(=O)[C@@]23C(=O
    )N=C(N3)N)COP(=O)(O)O)O    		 [(2~{R},3~{S},5~{R})-5-[(5~{S})-7-azanyl-2,4,9-tris(oxidanylidene)-1,3,6,8-tetrazaspiro[4.4]non-7-en-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    19188
    EWD    		 4 C16 H12 N2 O3 InChI=1S/C16H12N2O3/c19-1
    6(20)14-8-11(12-9-17-18-1
    0-12)6-7-15(14)21-13-4-2-
    1-3-5-13/h1-10H,(H,17,18)
    (H,19,20);
    GTIPHUDSAYUQQM-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2ccc(cc2C(=O)O)c3c[nH]nc3; c
    1(cc(c(cc1)Oc2ccccc2)C(O)=O)c3cnnc3; OC(
    =O)c1cc(ccc1Oc2ccccc2)c3c[nH]nc3    		 2-phenoxy-5-(1H-pyrazol-4-yl)benzoic acid
    19189
    EWE    		 4 C19 H23 N5 O6 P InChI=1S/C19H22N5O6P/c1-1
    1-18(25)15(13(8-21-11)10-
    30-31(27,28)29)9-23-24-19
    (26)16(20)6-12-7-22-17-5-
    3-2-4-14(12)17/h2-5,7-9,1
    6,22,25H,6,10,20H2,1H3,(H
    ,24,26)(H2,27,28,29)/p+1/
    b23-9+/t16-/m0/s1;
    NHNIWQSLLUSOSI-ZLAIJAOWSA-O    		 Cc1ncc(CO[P](O)(O)=O)c(\C=N\NC(=O)[C@@H]
    ([NH3+])Cc2c[nH]c3ccccc23)c1O; Cc1c(c(c(
    cn1)COP(=O)(O)O)C=NNC(=O)C(Cc2c[nH]c3c2c
    ccc3)[NH3+])O; Cc1c(c(c(cn1)COP(=O)(O)O)
    /C=N/NC(=O)[C@H](Cc2c[nH]c3c2cccc3)[NH3+
    ])O; Cc1ncc(CO[P](O)(O)=O)c(C=NNC(=O)[CH
    ]([NH3+])Cc2c[nH]c3ccccc23)c1O    		 [(2~{S})-3-(1~{H}-indol-3-yl)-1-[(2~{E})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene]hydrazinyl]-1-oxidanylidene-propan-2-yl]azanium
    19190
    EWF
    ZINC000036924388    		 1 C8 H10 N2 O2 S InChI=1S/C8H10N2O2S/c9-13
    (11,12)10-6-5-7-3-1-2-4-8
    (7)10/h1-4H,5-6H2,(H2,9,1
    1,12);
    IWPJHISUYDXHGJ-UHFFFAOYSA-N    		 c1ccc2c(c1)CCN2S(=O)(=O)N; N[S](=O)(=O)N
    1CCc2ccccc12    		 2,3-dihydroindole-1-sulfonamide;
    indoline-1-sulfonamide
    19191
    EWG
    CHEMBL4214963
    ZINC000004294283    		 4 C10 H8 N2 O2 InChI=1S/C10H8N2O2/c13-10
    (14)8-3-1-2-7(4-8)9-5-11-
    12-6-9/h1-6H,(H,11,12)(H,
    13,14);
    BXSUQWZHUHROLP-UHFFFAOYSA-N    		 c1(cnnc1)c2cc(C(O)=O)ccc2; c1cc(cc(c1)C(
    =O)O)c2c[nH]nc2; OC(=O)c1cccc(c1)c2c[nH]
    nc2    		 3-(1H-pyrazol-4-yl)benzoic acid
    19192
    EWH
    CHEMBL3883384    		 1 C24 H26 Cl N7 O InChI=1S/C24H26ClN7O/c1-3
    -22(33)28-20-6-4-5-7-21(2
    0)29-23-19(25)16-26-24(30
    -23)27-17-8-10-18(11-9-17
    )32-14-12-31(2)13-15-32/h
    3-11,16H,1,12-15H2,2H3,(H
    ,28,33)(H2,26,27,29,30);
    SCMLGVPMSXTUNC-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Nc4cccc
    c4NC(=O)C=C)Cl; CN1CCN(CC1)c2ccc(Nc3ncc(
    Cl)c(Nc4ccccc4NC(=O)C=C)n3)cc2    		 ~{N}-[2-[[5-chloranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;
    SM1-71
    19193
    EWJ
    CHEMBL4218738    		 2 C20 H13 F N2 O3 InChI=1S/C20H13FN2O3/c21-
    19-17(11-22-23-19)14-6-8-
    18(16(10-14)20(24)25)26-1
    5-7-5-12-3-1-2-4-13(12)9-
    15/h1-11H,(H,22,23)(H,24,
    25);
    DLVKEINOBWQQLX-UHFFFAOYSA-N    		 c1ccc2cc(ccc2c1)Oc3ccc(cc3C(=O)O)c4c[nH]
    nc4F; OC(=O)c1cc(ccc1Oc2ccc3ccccc3c2)c4c
    [nH]nc4F; c3cccc4cc(Oc1ccc(cc1C(O)=O)c2c
    nnc2F)ccc34    		 5-(3-fluoro-1H-pyrazol-4-yl)-2-[(naphthalen-2-yl)oxy]benzoic acid
    19194
    EWK
    CHEMBL4562350    		 3 C22 H19 N3 O S2 InChI=1S/C22H19N3OS2/c23-
    22-25-19-11-10-18(12-20(1
    9)28-22)27-14-16-6-8-17(9
    -7-16)21(26)24-13-15-4-2-
    1-3-5-15/h1-12H,13-14H2,(
    H2,23,25)(H,24,26);
    SHIMUUKQGMXWNC-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)c2ccc(cc2)CSc3ccc4c(c3)
    sc(n4)N; Nc1sc2cc(SCc3ccc(cc3)C(=O)NCc4c
    cccc4)ccc2n1    		 4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]-~{N}-(phenylmethyl)benzamide
    19195
    EWL
    CHEMBL150961    		 4 C16 H19 N5 O2 InChI=1S/C16H19N5O2/c1-2-
    3-9-23-15-19-13(17)12-14(
    20-15)21(16(22)18-12)10-1
    1-7-5-4-6-8-11/h4-8H,2-3,
    9-10H2,1H3,(H,18,22)(H2,1
    7,19,20);
    HEKGNUXGYUZNHH-UHFFFAOYSA-N    		 CCCCOc1nc(c2c(n1)N(C(=O)N2)Cc3ccccc3)N;
    CCCCOc1nc(N)c2NC(=O)N(Cc3ccccc3)c2n1    		 6-azanyl-2-butoxy-9-(phenylmethyl)-7H-purin-8-one
    19196
    EWM
    CHEMBL8755
    ZINC000042764482    		 4 C16 H29 N O3 InChI=1S/C16H29NO3/c1-2-3
    -4-5-6-7-8-9-10-11-15(18)
    17-14-12-13-20-16(14)19/h
    14H,2-13H2,1H3,(H,17,18)/
    t14-/m0/s1;
    WILLZMOKUUPJSL-AWEZNQCLSA-N    		 O=C(CCCCCCCCCCC)NC1CCOC1=O; CCCCCCCCCCCC
    (=O)NC1CCOC1=O; CCCCCCCCCCCC(=O)N[CH]1CC
    OC1=O; CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O    		 N-[(3S)-2-oxooxolan-3-yl]dodecanamide
    19197
    EWN
    CHEMBL4468672    		 1 C21 H21 F N2 O4 InChI=1S/C21H21FN2O4/c1-1
    2(2)7-15-10-27-19-9-14(22
    )4-5-17(19)24(15)21(26)13
    -3-6-18-16(8-13)23-20(25)
    11-28-18/h3-6,8-9,12,15H,
    7,10-11H2,1-2H3,(H,23,25)
    /t15-/m0/s1;
    CERMKIOTMWNAGM-HNNXBMFYSA-N    		 CC(C)C[CH]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC
    (=O)Nc4c3; CC(C)C[C@H]1COc2cc(F)ccc2N1C(
    =O)c3ccc4OCC(=O)Nc4c3; CC(C)CC1COc2cc(cc
    c2N1C(=O)c3ccc4c(c3)NC(=O)CO4)F; CC(C)C[
    C@H]1COc2cc(ccc2N1C(=O)c3ccc4c(c3)NC(=O)
    CO4)F    		 6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one
    19198
    EWO
    ZINC000005886621    		 1 C12 H12 F N3 InChI=1S/C12H12FN3/c13-9-
    3-1-8(2-4-9)11-12-10(5-6-
    14-11)15-7-16-12/h1-4,7,1
    1,14H,5-6H2,(H,15,16)/t11
    -/m1/s1;
    ORABCGATFDOVFL-LLVKDONJSA-N    		 c1cc(ccc1C2c3c([nH]cn3)CCN2)F; c1cc(ccc1
    [C@@H]2c3c([nH]cn3)CCN2)F; Fc1ccc(cc1)[C
    H]2NCCc3[nH]cnc23; Fc1ccc(cc1)[C@H]2NCCc
    3[nH]cnc23    		 (4R)-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
    19199
    EWQ
    CHEMBL493173
    ZINC000040955907    		 4 C13 H15 N O3 InChI=1S/C13H15NO3/c1-8-5
    -12(15)14(2)13-10(8)6-9(1
    6-3)7-11(13)17-4/h5-7H,1-
    4H3;
    BYYQQWLTZFBHIQ-UHFFFAOYSA-N    		 O=C2C=C(c1c(c(OC)cc(OC)c1)N2C)C; COc1cc(
    OC)c2N(C)C(=O)C=C(C)c2c1; CC1=CC(=O)N(c2
    c1cc(cc2OC)OC)C    		 6,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
    19200
    EWR
    CHEMBL4297530
    DB13115    		 3 C25 H29 N O4 S InChI=1S/C25H29NO4S/c1-4-
    29-24(25(27)28)17-19-6-10
    -21(11-7-19)30-16-15-26-1
    8(2)5-14-23(26)20-8-12-22
    (31-3)13-9-20/h5-14,24H,4
    ,15-17H2,1-3H3,(H,27,28)/
    t24-/m0/s1;
    MRWFZSLZNUJVQW-DEOSSOPVSA-N    		 CCO[CH](Cc1ccc(OCCn2c(C)ccc2c3ccc(SC)cc3
    )cc1)C(O)=O; CCOC(Cc1ccc(cc1)OCCn2c(ccc2
    c3ccc(cc3)SC)C)C(=O)O; CCO[C@@H](Cc1ccc(
    OCCn2c(C)ccc2c3ccc(SC)cc3)cc1)C(O)=O; CC
    O[C@@H](Cc1ccc(cc1)OCCn2c(ccc2c3ccc(cc3)
    SC)C)C(=O)O    		 (2S)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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