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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    19001 E2G 0 C15 H20 N6 O3 InChI=1S/C15H20N6O3/c1-9-
    19-20-13(8-18-15(24)14(16
    )23)21(9)12-6-4-3-5-11(12
    )7-17-10(2)22/h3-6,14,23H
    ,7-8,16H2,1-2H3,(H,17,22)
    (H,18,24)/t14-/m1/s1;
    PQGQFFWWFJTNFO-CQSZACIVSA-N    		 CC(=O)NCc1ccccc1n2c(C)nnc2CNC(=O)[C@H](N
    )O; CC(=O)NCc1ccccc1n2c(C)nnc2CNC(=O)[CH
    ](N)O; C(NC(C(N)O)=O)c1nnc(C)n1c2c(cccc2
    )CNC(C)=O; Cc1nnc(n1c2ccccc2CNC(=O)C)CNC
    (=O)C(N)O    		 (2R)-N-[(4-{2-[(acetylamino)methyl]phenyl}-5-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-amino-2-hydroxyacetamide
    19002 E2H
    CHEMBL135191
    ZINC000000008767    		 8 C9 H10 Cl N3 O2 S2 InChI=1S/C9H10ClN3O2S2/c1
    -9(2-3-9)12-8-11-5-4-6(10
    )16-7(5)17(14,15)13-8/h4H
    ,2-3H2,1H3,(H2,11,12,13);
    KYSFUHHFTIGRJN-UHFFFAOYSA-N    		 CC1(CC1)NC2=NS(=O)(=O)c3c(cc(s3)Cl)N2; C
    C1(CC1)NC2=N[S](=O)(=O)c3sc(Cl)cc3N2    		 6-chloranyl-~{N}-(1-methylcyclopropyl)-1,1-bis(oxidanylidene)-4~{H}-thieno[3,2-e][1,2,4]thiadiazin-3-amine
    19003 E2I
    CHEMBL2011154
    ZINC000084632731    		 1 C16 H19 N3 O3 S2 InChI=1S/C16H19N3O3S2/c1-
    2-3-4-12-9-18-16(19-10-12
    )23-11-15(20)13-5-7-14(8-
    6-13)24(17,21)22/h5-10H,2
    -4,11H2,1H3,(H2,17,21,22);
    CLDNCMHZQXFDJO-UHFFFAOYSA-N    		 CCCCc1cnc(SCC(=O)c2ccc(cc2)[S](N)(=O)=O)
    nc1; O=S(=O)(N)c2ccc(C(=O)CSc1ncc(cn1)CC
    CC)cc2; CCCCc1cnc(nc1)SCC(=O)c2ccc(cc2)S
    (=O)(=O)N    		 4-{[(5-butylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
    19004 E2J
    CHEMBL267777
    DB12693
    ZINC000000538314    		 1 C27 H25 F2 N3 O S InChI=1S/C27H25F2N3OS/c1-
    18-24(26(33)32-16-17-34-2
    7(32)30-18)12-15-31-13-10
    -21(11-14-31)25(19-2-6-22
    (28)7-3-19)20-4-8-23(29)9
    -5-20/h2-9,16-17H,10-15H2
    ,1H3;
    JUQLTPCYUFPYKE-UHFFFAOYSA-N    		 C5=4N(C(C(CCN1CCC(\CC1)=C(/c2ccc(cc2)F)c
    3ccc(F)cc3)=C(N=4)C)=O)C=CS5; CC1=C(CCN2
    CCC(CC2)=C(c3ccc(F)cc3)c4ccc(F)cc4)C(=O)
    N5C=CSC5=N1; CC1=C(C(=O)N2C=CSC2=N1)CCN3
    CCC(=C(c4ccc(cc4)F)c5ccc(cc5)F)CC3    		 6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one;
    Ritanserin
    19005 E2K 1 C14 H18 N8 O5 S InChI=1S/C14H18N8O5S/c15-
    11-8-12(18-5-17-11)22(14(
    20-8)28-3-1-2-7(23)24)13-
    10(26)9(25)6(27-13)4-19-2
    1-16/h5-6,9-10,13,25-26H,
    1-4H2,(H,23,24)(H2,15,17,
    18)/t6-,9-,10-,13-/m1/s1;
    YDCJYDBENZTCNX-ZRFIDHNTSA-N    		 Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O
    )[CH]3O)c(SCCCC(O)=O)nc12; c1nc(c2c(n1)n
    (c(n2)SCCCC(=O)O)C3C(C(C(O3)CN=[N+]=[N-]
    )O)O)N; Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=
    [N-])[C@@H](O)[C@H]3O)c(SCCCC(O)=O)nc12;
    c1nc(c2c(n1)n(c(n2)SCCCC(=O)O)[C@H]3[C@
    @H]([C@@H]([C@H](O3)CN=[N+]=[N-])O)O)N    		 4-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylbutanoic acid
    19006 E2L 1 C20 H23 Cl N2 O InChI=1S/C20H23ClN2O/c21-
    16-9-10-20-18(13-16)23(17
    -7-1-2-8-19(17)24-20)12-4
    -6-15-5-3-11-22-14-15/h1-
    2,7-10,13,15,22H,3-6,11-1
    2,14H2/t15-/m0/s1;
    WQNGMCVEBYRHCN-HNNXBMFYSA-N    		 c1ccc2c(c1)N(c3cc(ccc3O2)Cl)CCCC4CCCNC4;
    Clc1ccc2Oc3ccccc3N(CCC[CH]4CCCNC4)c2c1;
    c1ccc2c(c1)N(c3cc(ccc3O2)Cl)CCC[C@@H]4C
    CCNC4; Clc1ccc2Oc3ccccc3N(CCC[C@@H]4CCCN
    C4)c2c1    		 2-chloranyl-10-[3-[(3~{S})-piperidin-3-yl]propyl]phenoxazine
    19007 E2M
    CHEMBL452882
    ZINC000101208428    		 3 C29 H29 F6 N O5 S InChI=1S/C29H29F6NO5S/c30
    -28(31,32)25-19(10-12-24(
    37)36-13-15-40-16-14-36)9
    -11-23(26(25)29(33,34)35)
    42-22-4-2-1-3-21(22)41-17
    -18-5-7-20(8-6-18)27(38)3
    9/h1-4,9-12,18,20H,5-8,13
    -17H2,(H,38,39)/b12-10+/t
    18-,20+;
    AXSOGTWJBSDWJQ-WZEPYWGYSA-N    		 c1ccc(c(c1)OCC2CCC(CC2)C(=O)O)Sc3ccc(c(c
    3C(F)(F)F)C(F)(F)F)\C=C\C(=O)N4CCOCC4; O
    C(=O)[CH]1CC[CH](CC1)COc2ccccc2Sc3ccc(C=
    CC(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F; OC
    (=O)[C@@H]1CC[C@@H](CC1)COc2ccccc2Sc3ccc
    (/C=C/C(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)
    F; c1ccc(c(c1)OCC2CCC(CC2)C(=O)O)Sc3ccc(
    c(c3C(F)(F)F)C(F)(F)F)C=CC(=O)N4CCOCC4;
    O=C(\C=C\c3ccc(Sc2ccccc2OCC1CCC(C(=O)O)C
    C1)c(c3C(F)(F)F)C(F)(F)F)N4CCOCC4    		 cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid
    19008 E2N
    CHEMBL4458056    		 2 C13 H11 F3 N2 O4 InChI=1S/C13H11F3N2O4/c1-
    18-9(10(12(20)21)11(19)17
    -18)6-22-8-4-2-3-7(5-8)13
    (14,15)16/h2-5H,6H2,1H3,(
    H,17,19)(H,20,21);
    ZOSMQYUVHWSYCZ-UHFFFAOYSA-N    		 Cn1nc(O)c(C(O)=O)c1COc2cccc(c2)C(F)(F)F;
    Cn1c(c(c(n1)O)C(=O)O)COc2cccc(c2)C(F)(F
    )F    		 1-methyl-3-oxidanyl-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid
    19009 E2O 1 C19 H22 Cl N3 O InChI=1S/C19H22ClN3O/c20-
    15-5-6-18-17(11-15)23(16-
    7-9-22-13-19(16)24-18)10-
    2-4-14-3-1-8-21-12-14/h5-
    7,9,11,13-14,21H,1-4,8,10
    ,12H2/t14-/m0/s1;
    AIRHAMAPWMWFAI-AWEZNQCLSA-N    		 Clc1ccc2Oc3cnccc3N(CCC[C@@H]4CCCNC4)c2c1
    ; c1cc2c(cc1Cl)N(c3ccncc3O2)CCC[C@@H]4CC
    CNC4; Clc1ccc2Oc3cnccc3N(CCC[CH]4CCCNC4)
    c2c1; c1cc2c(cc1Cl)N(c3ccncc3O2)CCCC4CCC
    NC4    		 7-chloranyl-5-[3-[(3~{S})-piperidin-3-yl]propyl]pyrido[3,4-b][1,4]benzoxazine
    19010 E2P
    ZINC000005273623    		 1 C20 H30 O4 InChI=1S/C20H30O4/c1-2-3-
    6-9-17(21)14-12-16-13-15-
    19(22)18(16)10-7-4-5-8-11
    -20(23)24/h4,7,12,14,17,2
    1H,2-3,5-6,8-11,13,15H2,1
    H3,(H,23,24)/b7-4-,14-12+
    /t17-/m1/s1;
    PRFXRIUZNKLRHM-RYPCXPIFSA-N    		 O=C1C(=C(/C=C/C(O)CCCCC)CC1)C\C=C/CCCC(=
    O)O; CCCCC[C@H](\C=C\C1=C(C(=O)CC1)C\C=C
    /CCCC(=O)O)O; CCCCCC(C=CC1=C(C(=O)CC1)CC
    =CCCCC(=O)O)O; CCCCC[CH](O)C=CC1=C(CC=CC
    CCC(O)=O)C(=O)CC1; CCCCC[C@@H](O)\C=C\C1
    =C(C\C=C/CCCC(O)=O)C(=O)CC1    		 PROSTAGLANDIN B2
    19011 E2Q
    CHEMBL222519
    ZINC000008585017    		 21 C12 H8 N4 O6 S InChI=1S/C12H8N4O6S/c13-2
    3(21,22)8-3-1-2-5-9(8)7(1
    6(19)20)4-6-10(5)15-12(18
    )11(17)14-6/h1-4H,(H,14,1
    7)(H,15,18)(H2,13,21,22);
    UQNAFPHGVPVTAL-UHFFFAOYSA-N    		 N[S](=O)(=O)c1cccc2c3NC(=O)C(=O)Nc3cc(c1
    2)[N+]([O-])=O; c1cc2c(c(c1)S(=O)(=O)N)c
    (cc3c2NC(=O)C(=O)N3)[N+](=O)[O-]    		 6-nitro-2,3-bis(oxidanylidene)-1,4-dihydrobenzo[f]quinoxaline-7-sulfonamide
    19012 E2R 1 C19 H21 Cl N2 O InChI=1S/C19H21ClN2O/c20-
    14-7-10-19-17(11-14)22(12
    -13-5-8-15(21)9-6-13)16-3
    -1-2-4-18(16)23-19/h1-4,7
    ,10-11,13,15H,5-6,8-9,12,
    21H2/t13-,15-;
    MPTVFYKUPILTGI-CTYIDZIISA-N    		 N[CH]1CC[CH](CC1)CN2c3ccccc3Oc4ccc(Cl)cc
    24; N[C@@H]1CC[C@H](CC1)CN2c3ccccc3Oc4cc
    c(Cl)cc24; c1ccc2c(c1)N(c3cc(ccc3O2)Cl)C
    C4CCC(CC4)N    		 4-[(2-chloranylphenoxazin-10-yl)methyl]cyclohexan-1-amine
    19013 E2T
    CHEMBL4203144    		 2 C26 H24 N2 O6 InChI=1S/C26H24N2O6/c1-5-
    32-22-9-8-17(15(2)29)14-2
    1(22)18-11-19(24-16(3)34-
    28(4)26(24)31)13-20(12-18
    )27-25(30)23-7-6-10-33-23
    /h6-14H,5H2,1-4H3,(H,27,3
    0);
    STAVPWADWLEVHH-UHFFFAOYSA-N    		 CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)C4=
    C(ON(C4=O)C)C)C(=O)C; CCOc1ccc(cc1c2cc(N
    C(=O)c3occc3)cc(c2)C4=C(C)ON(C)C4=O)C(C)
    =O    		 ~{N}-[3-(2,5-dimethyl-3-oxidanylidene-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
    19014 E2U 1 C20 H25 Cl N4 O InChI=1S/C20H25ClN4O/c21-
    16-1-2-19-18(13-16)25(17-
    3-8-23-14-20(17)26-19)11-
    6-15-4-9-24(10-5-15)12-7-
    22/h1-3,8,13-15H,4-7,9-12
    ,22H2;
    JTIZNTMOQMLDDF-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)N(c3ccncc3O2)CCC4CCN(CC4)CC
    N; NCCN1CCC(CC1)CCN2c3ccncc3Oc4ccc(Cl)cc
    24    		 2-[4-[2-(7-chloranylpyrido[3,4-b][1,4]benzoxazin-5-yl)ethyl]piperidin-1-yl]ethanamine
    19015 E2V 0 C38 H74 O4 InChI=1S/C38H74O4/c1-4-6-
    8-10-12-14-16-18-19-20-22
    -23-25-27-29-31-33-37(39)
    41-35-36(3)42-38(40)34-32
    -30-28-26-24-21-17-15-13-
    11-9-7-5-2/h36H,4-35H2,1-
    3H3/t36-/m1/s1;
    AZEJVFRTMDKJQJ-PSXMRANNSA-N    		 C(CCCCCCCCC(=O)OCC(OC(CCCCCCCCCCCCCCC)=O
    )C)CCCCCCCCC; CCCCCCCCCCCCCCCCCCC(=O)OC[
    C@@H](C)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCC
    CCCCCCCCCC(=O)OC[CH](C)OC(=O)CCCCCCCCCCC
    CCCC; CCCCCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O
    )CCCCCCCCCCCCCCC    		 (2R)-2-(hexadecanoyloxy)propyl nonadecanoate
    19016 E2W 3 C23 H27 Cl N4 O2 InChI=1S/C23H27ClN4O2/c24
    -15-8-10-20-18(13-15)23(1
    7-6-1-2-7-19(17)28-20)25-
    12-4-3-5-16-9-11-22(29)21
    (27-16)14-26-30/h8-11,13,
    26,29-30H,1-7,12,14H2,(H,
    25,28);
    RLEDPUMYLSBQMO-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)c(c3c(n2)CCCC3)NCCCCc4ccc(c
    (n4)CNO)O; ONCc1nc(CCCCNc2c3CCCCc3nc4ccc
    (Cl)cc24)ccc1O    		 6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol
    19017 E2X 1 C19 H23 Cl N4 O InChI=1S/C19H23ClN4O/c20-
    14-9-17-18(10-15(14)21)25
    -19-12-23-7-5-16(19)24(17
    )8-2-4-13-3-1-6-22-11-13/
    h5,7,9-10,12-13,22H,1-4,6
    ,8,11,21H2/t13-/m0/s1;
    BAZHJGICWCQPTH-ZDUSSCGKSA-N    		 c1cncc2c1N(c3cc(c(cc3O2)N)Cl)CCC[C@@H]4C
    CCNC4; Nc1cc2Oc3cnccc3N(CCC[CH]4CCCNC4)c
    2cc1Cl; c1cncc2c1N(c3cc(c(cc3O2)N)Cl)CCC
    C4CCCNC4; Nc1cc2Oc3cnccc3N(CCC[C@@H]4CCC
    NC4)c2cc1Cl    		 7-chloranyl-5-[3-[(3~{S})-piperidin-3-yl]propyl]pyrido[3,4-b][1,4]benzoxazin-8-amine
    19018 E2Y 1 C12 H13 N O3 InChI=1S/C12H13NO3/c1-12(
    2)15-7-9-5-8(10(14)6-13)3
    -4-11(9)16-12/h3-5,10,14H
    ,7H2,1-2H3/t10-/m0/s1;
    MMAANSPOXIONGY-JTQLQIEISA-N    		 CC1(C)OCc2cc(ccc2O1)[C@@H](O)C#N; CC1(OC
    c2cc(ccc2O1)C(C#N)O)C; CC1(OCc2cc(ccc2O1
    )[C@H](C#N)O)C; CC1(C)OCc2cc(ccc2O1)[CH]
    (O)C#N    		 (R)-2-(2,2-dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2-hydroxyacetonitrile;
    (R)-alpha-Hydroxy-2,2-dimethyl-4H-1,3-benzodioxin-6-acetonitrile
    19019 E2Z
    CHEMBL3547106
    ZINC000263621351    		 4 C17 H18 F N5 InChI=1S/C17H18FN5/c18-15
    -3-1-2-14(12-15)4-7-19-8-
    5-16-6-9-21-17(22-16)23-1
    1-10-20-13-23/h1-3,6,9-13
    ,19H,4-5,7-8H2;
    ZPTNPJCYGBTULC-UHFFFAOYSA-N    		 c1cc(cc(c1)F)CCNCCc2ccnc(n2)n3ccnc3; Fc1
    cccc(c1)CCNCCc2nc(ncc2)n3ccnc3; Fc1cccc(
    CCNCCc2ccnc(n2)n3ccnc3)c1    		 2-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}ethanamine;
    2-(2-(1H-Imidazol-1-yl)pyrimidin-4-yl)-n-(3-fluorophenethyl)ethan-1-amine
    19020 E30
    ZINC000019779350    		 0 C7 H7 N5 InChI=1S/C7H7N5/c8-6-3-1-
    5(2-4-6)7-9-11-12-10-7/h1
    -4H,8H2,(H,9,10,11,12);
    KTPONJJKCBOJCQ-UHFFFAOYSA-N    		 c1cc(ccc1c2[nH]nnn2)N; n1nnnc1c2ccc(N)cc
    2; Nc1ccc(cc1)c2[nH]nnn2    		 4-(1H-tetrazol-5-yl)aniline
    19021 E31
    CHEMBL4573171    		 4 C21 H20 Cl N3 O InChI=1S/C21H20ClN3O/c1-2
    -18-13-19(10-14-6-8-15(9-
    7-14)11-20(23)26)25-21(24
    -18)16-4-3-5-17(22)12-16/
    h3-9,12-13H,2,10-11H2,1H3
    ,(H2,23,26);
    FUJWOWGJBPZCTE-UHFFFAOYSA-N    		 CCc1cc(Cc2ccc(CC(N)=O)cc2)nc(n1)c3cccc(C
    l)c3; CCc2nc(nc(Cc1ccc(CC(=O)N)cc1)c2)c3
    cc(Cl)ccc3; CCc1cc(nc(n1)c2cccc(c2)Cl)Cc
    3ccc(cc3)CC(=O)N    		 2-(4-{[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}phenyl)acetamide
    19022 E32
    CHEMBL4210894    		 4 C17 H18 F N5 O InChI=1S/C17H18FN5O/c18-1
    2-7-14-15(8-13(12)21-5-3-
    10(19)9-21)23(11-1-2-11)1
    7(24)16-20-4-6-22(14)16/h
    4,6-8,10-11H,1-3,5,9,19H2
    /t10-/m0/s1;
    FBYRCTKKXBIHCM-JTQLQIEISA-N    		 N[CH]1CCN(C1)c2cc3N(C4CC4)C(=O)c5nccn5c3
    cc2F; c1cn-2c(n1)C(=O)N(c3c2cc(c(c3)N4CC
    [C@@H](C4)N)F)C5CC5; c1cn-2c(n1)C(=O)N(c
    3c2cc(c(c3)N4CCC(C4)N)F)C5CC5; N[C@H]1CC
    N(C1)c2cc3N(C4CC4)C(=O)c5nccn5c3cc2F    		 7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one
    19023 E33 2 C19 H28 N2 O3 S InChI=1S/C19H28N2O3S/c1-3
    -25(22,23)21-9-4-5-15-13-
    20-10-8-14-11-16(24-2)6-7
    -17(14)19(20)12-18(15)21/
    h6-7,11,15,18-19H,3-5,8-1
    0,12-13H2,1-2H3/t15-,18+,
    19-/m1/s1;
    UMGBFFAJXFXOIL-AYOQOUSVSA-N    		 CCS(=O)(=O)N1CCCC2C1CC3c4ccc(cc4CCN3C2)O
    C; CCS(=O)(=O)N1CCC[C@H]2[C@@H]1C[C@@H]3
    c4ccc(cc4CCN3C2)OC; CC[S](=O)(=O)N1CCC[C
    H]2CN3CCc4cc(OC)ccc4[CH]3C[CH]12; CC[S](
    =O)(=O)N1CCC[C@@H]2CN3CCc4cc(OC)ccc4[C@H
    ]3C[C@H]12    		 (8~{a}~{R},12~{a}~{S},13~{a}~{R})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine
    19024 E34
    ZINC000000071497    		 1 C9 H12 N2 O2 InChI=1S/C9H12N2O2/c1-2-1
    3-9(12)6-3-4-7(10)8(11)5-
    6/h3-5H,2,10-11H2,1H3;
    NUJBTXFFJUGENN-UHFFFAOYSA-N    		 CCOC(=O)c1ccc(N)c(N)c1; O=C(OCC)c1cc(N)c
    (N)cc1; CCOC(=O)c1ccc(c(c1)N)N    		 ethyl 3,4-diaminobenzoate
    19025 E35
    CHEMBL448695
    ZINC000000338210    		 2 C9 H10 O4 InChI=1S/C9H10O4/c1-2-13-
    9(12)6-3-7(10)5-8(11)4-6/
    h3-5,10-11H,2H2,1H3;
    APHYVLPIZUVDTK-UHFFFAOYSA-N    		 CCOC(=O)c1cc(cc(c1)O)O; O=C(OCC)c1cc(O)c
    c(O)c1; CCOC(=O)c1cc(O)cc(O)c1    		 ethyl 3,5-dihydroxybenzoate
    19026 E36
    CHEMBL1232443
    ZINC000058650314    		 1 C17 H14 Cl N3 O5 S2 InChI=1S/C17H14ClN3O5S2/c
    18-10-2-1-9(5-16(10)28(19
    ,23)24)13(22)8-27-17-20-1
    1-6-14-15(7-12(11)21-17)2
    6-4-3-25-14/h1-2,5-7H,3-4
    ,8H2,(H,20,21)(H2,19,23,2
    4);
    CPDWGRXCTGPNOE-UHFFFAOYSA-N    		 c1cc(c(cc1C(=O)CSc2[nH]c3cc4c(cc3n2)OCCO
    4)S(=O)(=O)N)Cl; O=S(=O)(N)c1c(Cl)ccc(c1
    )C(=O)CSc2nc4c(n2)cc3OCCOc3c4; N[S](=O)(
    =O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3cc4OCCOc4c
    c3n2    		 2-chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetyl]benzenesulfonamide
    19027 E37
    CHEMBL4761188
    ZINC000089469596    		 1 C22 H20 N2 O4 S InChI=1S/C22H20N2O4S/c23-
    21(27)18(10-11-20(25)26)2
    4-22(28)16-8-6-15(7-9-16)
    19-12-17(13-29-19)14-4-2-
    1-3-5-14/h1-9,12-13,18H,1
    0-11H2,(H2,23,27)(H,24,28
    )(H,25,26)/t18-/m0/s1;
    ADDJDJQFPKUMAF-SFHVURJKSA-N    		 NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)c2s
    cc(c2)c3ccccc3; c1ccc(cc1)c2cc(sc2)c3ccc
    (cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)N; O=C(O
    )CCC(C(=O)N)NC(=O)c3ccc(c2scc(c1ccccc1)c
    2)cc3; c1ccc(cc1)c2cc(sc2)c3ccc(cc3)C(=O
    )NC(CCC(=O)O)C(=O)N; NC(=O)[CH](CCC(O)=O
    )NC(=O)c1ccc(cc1)c2scc(c2)c3ccccc3    		 N~2~-[4-(4-phenylthiophen-2-yl)benzoyl]-L-alpha-glutamine
    19028 E38
    CHEMBL1271638
    ZINC000064512395    		 1 C15 H11 Br Cl N3 O3 S2 InChI=1S/C15H11BrClN3O3S2
    /c16-9-2-4-11-12(6-9)20-1
    5(19-11)24-7-13(21)8-1-3-
    10(17)14(5-8)25(18,22)23/
    h1-6H,7H2,(H,19,20)(H2,18
    ,22,23);
    ABLVCEKUEJSYQL-UHFFFAOYSA-N    		 N[S](=O)(=O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3c
    cc(Br)cc3n2; O=S(=O)(N)c1c(Cl)ccc(c1)C(=
    O)CSc3nc2cc(Br)ccc2n3; c1cc(c(cc1C(=O)CS
    c2[nH]c3ccc(cc3n2)Br)S(=O)(=O)N)Cl    		 5-{[(5-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide
    19029 E39 1 C14 H16 F N3 InChI=1S/C14H16FN3/c1-9(2
    )18-13-5-3-4-11(15)10(13)
    6-14(18)12-7-16-8-17-12/h
    3-5,7-9,14H,6H2,1-2H3,(H,
    16,17)/t14-/m0/s1;
    BIAKLJFRJUFBQE-AWEZNQCLSA-N    		 CC(C)N1c2cccc(c2CC1c3cnc[nH]3)F; CC(C)N1
    [C@@H](Cc2c(F)cccc12)c3[nH]cnc3; CC(C)N1
    [CH](Cc2c(F)cccc12)c3[nH]cnc3; CC(C)N1c2
    cccc(c2C[C@H]1c3cnc[nH]3)F    		 (2~{S})-4-fluoranyl-2-(1~{H}-imidazol-5-yl)-1-propan-2-yl-2,3-dihydroindole
    19030 E3A
    CHEMBL4076777    		 2 C19 H17 F N4 O4 InChI=1S/C19H17FN4O4/c20-
    11-1-3-12(4-2-11)23-8-7-1
    5(21-23)18-13-9-22(10-14(
    13)18)19(27)28-24-16(25)5
    -6-17(24)26/h1-4,7-8,13-1
    4,18H,5-6,9-10H2/t13-,14+
    ,18+;
    FNIBKVOGYHDUDM-UOIKSKOESA-N    		 c1cc(ccc1n2ccc(n2)C3C4C3CN(C4)C(=O)ON5C(
    =O)CCC5=O)F; N4(CC3C(c1nn(cc1)c2ccc(cc2)
    F)C3C4)C(ON5C(CCC5=O)=O)=O; Fc1ccc(cc1)n
    2ccc(n2)C3[CH]4CN(C[CH]34)C(=O)ON5C(=O)C
    CC5=O; c1cc(ccc1n2ccc(n2)C3[C@H]4[C@@H]3
    CN(C4)C(=O)ON5C(=O)CCC5=O)F; Fc1ccc(cc1)
    n2ccc(n2)C3[C@H]4CN(C[C@@H]34)C(=O)ON5C(
    =O)CCC5=O    		 1-({(1R,5S,6r)-6-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl}oxy)pyrrolidine-2,5-dione
    19031 E3B
    CHEMBL4214796    		 1 C21 H23 F2 N O2 InChI=1S/C21H23F2NO2/c1-3
    -26-20-9-8-16(15(2)25)13-
    19(20)17-6-4-7-18(12-17)2
    4-11-5-10-21(22,23)14-24/
    h4,6-9,12-13H,3,5,10-11,1
    4H2,1-2H3;
    SEPRJZNGZUHEJW-UHFFFAOYSA-N    		 CCOc1ccc(cc1c2cccc(c2)N3CCCC(F)(F)C3)C(C
    )=O; CCOc1ccc(cc1c2cccc(c2)N3CCCC(C3)(F)
    F)C(=O)C    		 1-[3-[3-[3,3-bis(fluoranyl)piperidin-1-yl]phenyl]-4-ethoxy-phenyl]ethanone
    19032 E3C 0 C11 H20 N3 O8 P InChI=1S/C11H20N3O8P/c1-2
    -13-7(12)3-4-14(11(13)17)
    10-9(16)8(15)6(22-10)5-21
    -23(18,19)20/h3-4,6-10,15
    -16H,2,5,12H2,1H3,(H2,18,
    19,20)/t6-,7?,8-,9-,10-/m
    1/s1;
    PFBPABKTMDMXDL-HXURKHJASA-N    		 CCN1[CH](N)C=CN([CH]2O[CH](CO[P](O)(O)=O
    )[CH](O)[CH]2O)C1=O; CCN1C(C=CN(C1=O)C2C
    (C(C(O2)COP(=O)(O)O)O)O)N; CCN1C(C=CN(C1
    =O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(
    O)O)O)O)N; CCN1[C@H](N)C=CN([C@@H]2O[C@H
    ](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O    		 3-ethyl, cytidine-5'-monophosphate
    19033 E3D 2 C9 H10 Cl2 N2 Ru InChI=1S/C9H10N2.2ClH.Ru/
    c1-10-7-11(2)9-6-4-3-5-8(
    9)10;;;/h3-6H,1-2H3;2*1H;
    /q+1;;;+2/p-2;
    AATWLMBEQHDZRT-UHFFFAOYSA-L    		 Cn1c2ccccc2[n+](c1[Ru](Cl)Cl)C; Cn1c2ccc
    cc2[n+](C)c1[Ru](Cl)Cl; c1([Ru](Cl)Cl)n(
    C)c2c([n+]1C)cccc2    		 dichloro(1,3-dimethyl-1H-benzimidazol-3-ium-2-yl)ruthenium;
    dichlorido(1,3-dimethylbenzimidazol-2-ylidene)ruthenium(II)
    19034 E3E
    CHEMBL4203118    		 0 C18 H13 F N4 O InChI=1S/C18H13FN4O/c19-1
    4-10-15-16(9-13(14)11-3-5
    -20-6-4-11)23(12-1-2-12)1
    8(24)17-21-7-8-22(15)17/h
    3-10,12H,1-2H2;
    UZAPAHIWOLYIFO-UHFFFAOYSA-N    		 c1cnccc1c2cc3c(cc2F)-n4ccnc4C(=O)N3C5CC5
    ; Fc1cc2n3ccnc3C(=O)N(C4CC4)c2cc1c5ccncc
    5    		 5-cyclopropyl-8-fluoranyl-7-pyridin-4-yl-imidazo[1,2-a]quinoxalin-4-one
    19035 E3F
    CHEMBL4303564
    ZINC000003995777    		 1 C19 H28 N2 O3 S InChI=1S/C19H28N2O3S/c1-3
    -25(22,23)21-9-4-5-15-13-
    20-10-8-14-11-16(24-2)6-7
    -17(14)19(20)12-18(15)21/
    h6-7,11,15,18-19H,3-5,8-1
    0,12-13H2,1-2H3/t15-,18+,
    19+/m1/s1;
    UMGBFFAJXFXOIL-MNEFBYGVSA-N    		 CCS(=O)(=O)N1CCCC2C1CC3c4ccc(cc4CCN3C2)O
    C; CCS(=O)(=O)N1CCC[C@H]2[C@@H]1C[C@H]3c
    4ccc(cc4CCN3C2)OC; CC[S](=O)(=O)N1CCC[CH
    ]2CN3CCc4cc(OC)ccc4[CH]3C[CH]12; CC[S](=
    O)(=O)N1CCC[C@@H]2CN3CCc4cc(OC)ccc4[C@@H
    ]3C[C@H]12    		 (8~{a}~{R},12~{a}~{S},13~{a}~{S})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine
    19036 E3G
    CHEMBL1232444
    ZINC000004099004    		 2 C24 H30 O8 InChI=1S/C24H30O8/c1-24-9
    -8-14-13-5-3-12(10-11(13)
    2-4-15(14)16(24)6-7-17(24
    )25)31-23-20(28)18(26)19(
    27)21(32-23)22(29)30/h3,5
    ,10,14-16,18-21,23,26-28H
    ,2,4,6-9H2,1H3,(H,29,30)/
    t14-,15-,16+,18+,19+,20-,
    21+,23-,24+/m1/s1;
    FJAZVHYPASAQKM-JBAURARKSA-N    		 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1
    CCC2=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](
    O5)C(=O)O)O)O)O; O=C4C3(C)CCC5c2c(cc(OC1
    OC(C(=O)O)C(O)C(O)C1O)cc2)CCC5C3CC4; CC1
    2CCC3c4ccc(cc4CCC3C1CCC2=O)OC5C(C(C(C(O5
    )C(=O)O)O)O)O; C[C@]12CC[C@H]3[C@@H](CCc
    4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@
    H]5O)C(O)=O)ccc34)[C@@H]1CCC2=O; C[C]12C
    C[CH]3[CH](CCc4cc(O[CH]5O[CH]([CH](O)[CH
    ](O)[CH]5O)C(O)=O)ccc34)[CH]1CCC2=O    		 ESTRONE BETA-D-GLUCURONIDE
    19037 E3H
    CHEMBL4202606    		 2 C27 H26 N2 O6 InChI=1S/C27H26N2O6/c1-5-
    29-27(32)25(17(4)35-29)20
    -12-19(13-21(14-20)28-26(
    31)24-8-7-11-34-24)22-15-
    18(16(3)30)9-10-23(22)33-
    6-2/h7-15H,5-6H2,1-4H3,(H
    ,28,31);
    HJDBFGUURXLNGK-UHFFFAOYSA-N    		 CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=
    C(C)ON(CC)C4=O)C(C)=O; CCN1C(=O)C(=C(O1)
    C)c2cc(cc(c2)NC(=O)c3ccco3)c4cc(ccc4OCC)
    C(=O)C    		 ~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(2-ethyl-5-methyl-3-oxidanylidene-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide
    19038 E3I 10 C30 H29 Cl2 F3 N8 O5 InChI=1S/C30H29Cl2F3N8O5/
    c1-14-9-41(16-12-48-13-16
    )3-4-43(14)22-7-21(20(32)
    8-37-22)38-23(44)11-42-10
    -18(15-5-17(26(36)46)25(4
    5)19(31)6-15)24-27(42)39-
    29(30(33,34)35)40(2)28(24
    )47/h5-8,10,14,16,45H,3-4
    ,9,11-13H2,1-2H3,(H2,36,4
    6)(H,37,38,44)/t14-/m0/s1;
    KEVLSWXLPHCNJR-AWEZNQCLSA-N    		 CC1CN(CCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3
    N=C(N(C4=O)C)C(F)(F)F)c5cc(c(c(c5)Cl)O)C
    (=O)N)C6COC6; C[CH]1CN(CCN1c2cc(NC(=O)Cn
    3cc(c4cc(Cl)c(O)c(c4)C(N)=O)c5C(=O)N(C)C
    (=Nc35)C(F)(F)F)c(Cl)cn2)C6COC6; C[C@H]1
    CN(CCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4
    )C(N)=O)c5C(=O)N(C)C(=Nc35)C(F)(F)F)c(Cl
    )cn2)C6COC6; NC(=O)c1cc(cc(Cl)c1O)c1cn(C
    C(=O)Nc2cc(ncc2Cl)N2CCN(CC2C)C2COC2)c2N=
    C(N(C)C(=O)c12)C(F)(F)F; C[C@H]1CN(CCN1c
    2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3N=C(N(C4=O)
    C)C(F)(F)F)c5cc(c(c(c5)Cl)O)C(=O)N)C6COC
    6    		 3-chloro-5-{7-[2-({5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide
    19039 E3J 2 C13 H18 N2 O2 S InChI=1S/C13H18N2O2S/c16-
    13(11-3-1-2-4-12(11)18)14
    -5-6-15-7-9-17-10-8-15/h1
    -4,18H,5-10H2,(H,14,16);
    ZLDHBHAHQHKIKU-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)NCCN2CCOCC2)S; Sc1ccccc1
    C(=O)NCCN2CCOCC2    		 ~{N}-(2-morpholin-4-ylethyl)-2-sulfanyl-benzamide
    19040 E3K 1 C14 H20 N9 O4 S2 InChI=1S/C14H19N9O4S2/c15
    -11-8-12(19-5-18-11)23(14
    (21-8)29-4-7(24)17-1-2-28
    )13-10(26)9(25)6(27-13)3-
    20-22-16/h5-6,9-10,13,16,
    25-26H,1-4H2,(H3-,15,17,1
    8,19,24,28)/p+1/t6-,9-,10
    -,13-/m1/s1;
    NHSXSGMIRVLMKS-ZRFIDHNTSA-O    		 c1nc(c2c(n1)n(c(n2)SCC(=O)NCCS)[C@H]3[C@
    @H]([C@@H]([C@H](O3)CN=[N+]=N)O)O)N; Nc1
    ncnc2n([CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3
    O)c(SCC(=O)NCCS)nc12; c1nc(c2c(n1)n(c(n2
    )SCC(=O)NCCS)C3C(C(C(O3)CN=[N+]=N)O)O)N;
    Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=N)[C@@H
    ](O)[C@H]3O)c(SCC(=O)NCCS)nc12    		 azanylidene-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[2-oxidanylidene-2-(2-sulfanylethylamino)ethyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azanium
    19041 E3M 1 C10 H20 N2 O8 S InChI=1S/C10H20N2O8S/c1-4
    (14)12-8-5(11)2-7(21(17,1
    8)19)20-10(8)9(16)6(15)3-
    13/h5-10,13,15-16H,2-3,11
    H2,1H3,(H,12,14)(H,17,18,
    19)/t5-,6+,7+,8+,9+,10+/m
    0/s1;
    XAZGDFCTWHWJMA-IHICSVBISA-N    		 CC(=O)N[C@@H]1[C@H](C[C@H](O[C@H]1[C@@H]
    ([C@@H](CO)O)O)S(=O)(=O)O)N; C1(OC(C(C(C
    1)N)NC(C)=O)C(C(CO)O)O)S(O)(=O)=O; CC(=O
    )N[CH]1[CH](N)C[CH](O[CH]1[CH](O)[CH](O)
    CO)[S](O)(=O)=O; CC(=O)N[C@@H]1[C@@H](N)
    C[C@H](O[C@H]1[C@H](O)[C@H](O)CO)[S](O)(
    =O)=O; CC(=O)NC1C(CC(OC1C(C(CO)O)O)S(=O)
    (=O)O)N    		 (1R)-4-acetamido-3-amino-1,5-anhydro-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol;
    (1R)-4-(acetylamino)-3-amino-1,5-anhydro-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol
    19042 E3N 1 C21 H30 F3 N3 O5 S InChI=1S/C21H30F3N3O5S/c1
    -15(2)33(29,30)27-10-8-20
    (9-11-27)13-17(7-12-31-20
    )26-19(28)25-14-16-3-5-18
    (6-4-16)32-21(22,23)24/h3
    -6,15,17H,7-14H2,1-2H3,(H
    2,25,26,28)/t17-/m0/s1;
    BZTKUYQNORQBRG-KRWDZBQOSA-N    		 CC(C)S(=O)(=O)N1CCC2(CC1)C[C@H](CCO2)NC(
    =O)NCc3ccc(cc3)OC(F)(F)F; CC(C)S(=O)(=O)
    N1CCC2(CC1)CC(CCO2)NC(=O)NCc3ccc(cc3)OC(
    F)(F)F; CC(C)[S](=O)(=O)N1CCC2(CC1)C[CH]
    (CCO2)NC(=O)NCc3ccc(OC(F)(F)F)cc3; CC(C)
    [S](=O)(=O)N1CCC2(CC1)C[C@H](CCO2)NC(=O)
    NCc3ccc(OC(F)(F)F)cc3    		 1-[(4~{S})-9-propan-2-ylsulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea
    19043 E3O
    CHEMBL1232445
    DB07702
    ZINC000003881360    		 1 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-PNVOZDDCSA-N    		 CC12CCC3c4ccc(cc4CCC3C1CC(C2O)O)O; C[C]1
    2CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](O
    )[CH]2O; Oc1cc4c(cc1)C3CCC2(C(CC(O)C2O)C
    3CC4)C; C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]
    3[C@@H]1C[C@H]([C@H]2O)O)O; C[C@]12CC[C@
    H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](
    O)[C@H]2O    		 (16ALPHA,17ALPHA)-ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL
    19044 E3P
    ZINC000089469598    		 1 C26 H26 N2 O4 InChI=1S/C26H26N2O4/c27-2
    6(32)23(15-17-25(30)31)28
    -24(29)16-8-18-6-9-20(10-
    7-18)22-13-11-21(12-14-22
    )19-4-2-1-3-5-19/h1-7,9-1
    4,23H,8,15-17H2,(H2,27,32
    )(H,28,29)(H,30,31)/t23-/
    m0/s1;
    KNOYHJOPRUTPSQ-QHCPKHFHSA-N    		 O=C(O)CCC(C(=O)N)NC(=O)CCc1ccc(cc1)c3ccc
    (c2ccccc2)cc3; c1ccc(cc1)c2ccc(cc2)c3ccc
    (cc3)CCC(=O)NC(CCC(=O)O)C(=O)N; NC(=O)[C
    @H](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2ccc(cc2
    )c3ccccc3; c1ccc(cc1)c2ccc(cc2)c3ccc(cc3
    )CCC(=O)N[C@@H](CCC(=O)O)C(=O)N; NC(=O)[
    CH](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2ccc(cc2
    )c3ccccc3    		 N~2~-[3-(1,1':4',1''-terphenyl-4-yl)propanoyl]-L-alpha-glutamine
    19045 E3Q 5 C27 H34 N2 O4 InChI=1S/C27H34N2O4/c1-27
    (2)25(28-29(26(27)30)21-1
    2-7-5-6-8-13-21)19-15-16-
    23(32-4)24(17-19)33-18-20
    -11-9-10-14-22(20)31-3/h9
    -11,14-17,21H,5-8,12-13,1
    8H2,1-4H3;
    KQFIOHKLWWEPIB-UHFFFAOYSA-N    		 COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCCCCC4)
    C(=O)C3(C)C; CC1(C(=NN(C1=O)C2CCCCCC2)c3
    ccc(c(c3)OCc4ccccc4OC)OC)C    		 1-cycloheptyl-3-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-4,4-dimethyl-4,5-dihydro- 1H-pyrazol-5-one
    19046 E3R 2 C25 H37 N O3 InChI=1S/C25H37NO3/c1-24(
    2,11-7-5-6-8-12-26)18-14-
    21(28)23-19-13-17(16-27)9
    -10-20(19)25(3,4)29-22(23
    )15-18/h14-15,17,19-20,27
    -28H,5-11,13,16H2,1-4H3/t
    17-,19-,20-/m1/s1;
    FTYAKKNPQHUECV-MISYRCLQSA-N    		 CC1([C@@H]2CC[C@H](C[C@H]2c3c(cc(cc3O1)C
    (C)(C)CCCCCC#N)O)CO)C; CC(C)(CCCCCC#N)c1
    cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)O
    c2c1; CC(C)(CCCCCC#N)c1cc(O)c2[CH]3C[CH]
    (CO)CC[CH]3C(C)(C)Oc2c1; CC1(C2CCC(CC2c3
    c(cc(cc3O1)C(C)(C)CCCCCC#N)O)CO)C    		 7-[(6aR,9R,10aR)-1-Hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-3-yl]- 7-methyloctanenitrile
    19047 E3S
    CHEMBL4061503    		 2 C26 H28 F N3 O5 InChI=1S/C26H28FN3O5/c1-2
    6(2,3)20-8-5-16(12-21(20)
    27)28-25(33)24-19-7-6-17(
    34-4)11-15(19)9-10-30(24)
    23(32)14-18-13-22(31)29-3
    5-18/h5-8,11-13,24H,9-10,
    14H2,1-4H3,(H,28,33)(H,29
    ,31)/t24-/m1/s1;
    GSZJCGDGBYIJKI-XMMPIXPASA-N    		 c3cc2C(C(=O)Nc1cc(c(cc1)C(C)(C)C)F)N(CCc
    2cc3OC)C(CC4=CC(=O)NO4)=O; CC(C)(C)c1ccc
    (cc1F)NC(=O)[C@H]2c3ccc(cc3CCN2C(=O)CC4=
    CC(=O)NO4)OC; COc1ccc2[C@@H](N(CCc2c1)C(
    =O)CC3=CC(=O)NO3)C(=O)Nc4ccc(c(F)c4)C(C)
    (C)C; CC(C)(C)c1ccc(cc1F)NC(=O)C2c3ccc(c
    c3CCN2C(=O)CC4=CC(=O)NO4)OC; COc1ccc2[CH
    ](N(CCc2c1)C(=O)CC3=CC(=O)NO3)C(=O)Nc4cc
    c(c(F)c4)C(C)(C)C    		 (1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
    19048 E3T
    CHEMBL4207490    		 4 C26 H24 N2 O5 InChI=1S/C26H24N2O5/c1-5-
    31-23-9-8-18(16(3)29)14-2
    2(23)19-11-20(25-15(2)28-
    33-17(25)4)13-21(12-19)27
    -26(30)24-7-6-10-32-24/h6
    -14H,5H2,1-4H3,(H,27,30);
    WQLADCZJBORKGE-UHFFFAOYSA-N    		 CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)c4c
    (noc4C)C)C(=O)C; CCOc1ccc(cc1c2cc(NC(=O)
    c3occc3)cc(c2)c4c(C)onc4C)C(C)=O    		 ~{N}-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
    19049 E3U
    CHEMBL4778479
    ZINC000018190318    		 9 C16 H12 O6 InChI=1S/C16H12O6/c17-10-
    2-1-8-13-9-4-12(19)11(18)
    3-7(9)5-16(13,21)6-22-15(
    8)14(10)20/h1-4,17,19-21H
    ,5-6H2/t16-/m0/s1;
    HLUCICHZHWJHLL-INIZCTEOSA-N    		 c1cc(c(c2c1C3=C4C=C(C(=O)C=C4C[C@@]3(CO2
    )O)O)O)O; c1cc(c(c2c1C3=C4C=C(C(=O)C=C4C
    C3(CO2)O)O)O)O; Oc1ccc2c(OC[C@@]3(O)CC4=
    CC(=O)C(=CC4=C23)O)c1O; Oc1ccc2c(OC[C]3(
    O)CC4=CC(=O)C(=CC4=C23)O)c1O    		 (6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one
    19050 E3V 2 C28 H30 F N3 O5 InChI=1S/C28H30FN3O5/c1-2
    8(2)8-6-16-13-18(14-20(29
    )24(16)28)30-26(35)25-19-
    4-5-22(37-3)31-21(19)7-9-
    32(25)27(36)17-10-15(11-1
    7)12-23(33)34/h4-6,8,13-1
    5,17,25H,7,9-12H2,1-3H3,(
    H,30,35)(H,33,34)/t15-,17
    +,25-/m1/s1;
    CJKBQJKNOQWNCA-VFHHBZAHSA-N    		 COc1ccc2[CH](N(CCc2n1)C(=O)[CH]3C[CH](C3
    )CC(O)=O)C(=O)Nc4cc(F)c5c(C=CC5(C)C)c4;
    c5cc1c(CCN(C1C(=O)Nc2cc3c(c(c2)F)C(C=C3)
    (C)C)C(C4CC(CC(O)=O)C4)=O)nc5OC; CC1(C=C
    c2c1c(cc(c2)NC(=O)C3c4ccc(nc4CCN3C(=O)C5
    CC(C5)CC(=O)O)OC)F)C; COc1ccc2[C@@H](N(C
    Cc2n1)C(=O)[C@@H]3C[C@@H](C3)CC(O)=O)C(=
    O)Nc4cc(F)c5c(C=CC5(C)C)c4; CC1(C=Cc2c1c
    (cc(c2)NC(=O)[C@H]3c4ccc(nc4CCN3C(=O)C5C
    C(C5)CC(=O)O)OC)F)C    		 {cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid
    19051 E3W
    CHEMBL5191140    		 2 C29 H25 N7 O6 S InChI=1S/C29H25N7O6S/c30-
    27-34-28(32-21-11-13-23(1
    4-12-21)43(31,40)41)35-36
    (27)29(39)33-22-9-6-19(7-
    10-22)20-8-15-25(24(16-20
    )26(37)38)42-17-18-4-2-1-
    3-5-18/h1-16H,17H2,(H,33,
    39)(H,37,38)(H2,31,40,41)
    (H3,30,32,34,35);
    KMNBCUUTUMNJGS-UHFFFAOYSA-N    		 c1ccc(cc1)COc2ccc(cc2C(=O)O)c3ccc(cc3)NC
    (=O)n4c(nc(n4)Nc5ccc(cc5)S(=O)(=O)N)N; N
    c1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3
    ccc(cc3)c4ccc(OCc5ccccc5)c(c4)C(O)=O; O=
    C(Nc1ccc(cc1)c1ccc(OCc2ccccc2)c(c1)C(=O)
    O)n1nc(Nc2ccc(cc2)S(N)(=O)=O)nc1N    		 4'-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}-4-(benzyloxy)[1,1'-biphenyl]-3-carboxylic acid
    19052 E3X
    CHEMBL108967
    ZINC000001706757    		 4 C12 H15 N O InChI=1S/C12H15NO/c1-13-8
    -6-11(7-9-13)10-2-4-12(14
    )5-3-10/h2-6,14H,7-9H2,1H
    3;
    GIGCUVKCMPXMAZ-UHFFFAOYSA-N    		 CN1CCC(=CC1)c2ccc(cc2)O; CN1CCC(=CC1)c2c
    cc(O)cc2    		 4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenol
    19053 E3Y
    CHEMBL4102788    		 2 C17 H15 Cl N4 O InChI=1S/C17H15ClN4O/c1-2
    3-12-6-7-14-11(10-12)4-3-
    9-22(14)16-13-5-2-8-19-15
    (13)20-17(18)21-16/h2,5-8
    ,10H,3-4,9H2,1H3;
    HAZYKJFAXKILAD-UHFFFAOYSA-N    		 COc1ccc2c(c1)CCCN2c3c4cccnc4nc(n3)Cl; CO
    c1ccc2N(CCCc2c1)c3nc(Cl)nc4ncccc34; c2(n
    c1ncccc1c(n2)N4c3ccc(cc3CCC4)OC)Cl    		 2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)pyrido[2,3-d]pyrimidine
    19054 E3Z
    ZINC000621431644    		 1 C19 H16 Cl N5 O InChI=1S/C19H16ClN5O/c1-2
    -17(26)22-14-9-6-10-15(11
    -14)23-18-16(20)12-21-19(
    25-18)24-13-7-4-3-5-8-13/
    h2-12H,1H2,(H,22,26)(H2,2
    1,23,24,25);
    SLKFAKHADUAFCQ-UHFFFAOYSA-N    		 C=CC(=O)Nc1cccc(c1)Nc2c(cnc(n2)Nc3ccccc3
    )Cl; Clc1cnc(Nc2ccccc2)nc1Nc3cccc(NC(=O)
    C=C)c3    		 ~{N}-[3-[(5-chloranyl-2-phenylazanyl-pyrimidin-4-yl)amino]phenyl]prop-2-enamide
    19055 E40
    CHEMBL3617407
    ZINC000043203256    		 4 C28 H29 N3 O8 S InChI=1S/C28H29N3O8S/c1-1
    8(2)39-31(40(36,37)22-14-
    10-20(11-15-22)19-8-12-21
    (38-3)13-9-19)25(26(32)29
    -35)16-17-30-27(33)23-6-4
    -5-7-24(23)28(30)34/h4-15
    ,18,25,35H,16-17H2,1-3H3,
    (H,29,32)/t25-/m1/s1;
    WQCXDERWRJMJQA-RUZDIDTESA-N    		 COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N(OC(C)
    C)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO; C
    C(C)ON(C(CCN1C(=O)c2ccccc2C1=O)C(=O)NO)S
    (=O)(=O)c3ccc(cc3)c4ccc(cc4)OC; CC(C)ON(
    [C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)NO)S(=O
    )(=O)c3ccc(cc3)c4ccc(cc4)OC; COc1ccc(cc1
    )c2ccc(cc2)[S](=O)(=O)N(OC(C)C)[CH](CCN3
    C(=O)c4ccccc4C3=O)C(=O)NO; O=S(=O)(c2ccc
    (c1ccc(OC)cc1)cc2)N(OC(C)C)C(C(=O)NO)CCN
    4C(=O)c3ccccc3C4=O    		 (2R)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-hydroxy-2-{[(4'-methoxybiphenyl-4-yl)sulfonyl](propan-2-yloxy)amino}butanamide;
    EN140
    19056 E41
    CHEMBL1916644
    ZINC000073159108    		 2 C20 H28 N2 O4 S InChI=1S/C20H28N2O4S/c1-1
    4(2)11-12-22(19(15(3)4)20
    (23)21-24)27(25,26)18-10-
    9-16-7-5-6-8-17(16)13-18/
    h5-10,13-15,19,24H,11-12H
    2,1-4H3,(H,21,23)/t19-/m1
    /s1;
    MRJCPNBIHXIUFQ-LJQANCHMSA-N    		 CC(C)CCN([C@H](C(C)C)C(=O)NO)S(=O)(=O)c1
    ccc2ccccc2c1; CC(C)CCN([C@H](C(C)C)C(=O)
    NO)[S](=O)(=O)c1ccc2ccccc2c1; O=C(NO)C(N
    (CCC(C)C)S(=O)(=O)c2ccc1c(cccc1)c2)C(C)C
    ; CC(C)CCN(C(C(C)C)C(=O)NO)S(=O)(=O)c1cc
    c2ccccc2c1; CC(C)CCN([CH](C(C)C)C(=O)NO)
    [S](=O)(=O)c1ccc2ccccc2c1    		 N-hydroxy-N^2^-(3-methylbutyl)-N^2^-(naphthalen-2-ylsulfonyl)-D-valinamide
    19057 E42
    CHEMBL3759959
    ZINC000263620653    		 4 C15 H15 N O3 InChI=1S/C15H15NO3/c16-14
    (15(18)19)8-10-3-1-4-11(7
    -10)12-5-2-6-13(17)9-12/h
    1-7,9,14,17H,8,16H2,(H,18
    ,19)/t14-/m1/s1;
    KLQKIRKWYATAMF-CQSZACIVSA-N    		 N[CH](Cc1cccc(c1)c2cccc(O)c2)C(O)=O; c1c
    (cccc1CC(C(=O)O)N)c2cccc(c2)O; c1cc(cc(c
    1)c2cccc(c2)O)C[C@H](C(=O)O)N; N[C@H](Cc
    1cccc(c1)c2cccc(O)c2)C(O)=O; c1cc(cc(c1)
    c2cccc(c2)O)CC(C(=O)O)N    		 (R)-2-amino-3-(3'-hydroxybiphenyl-3-yl)propanoic acid
    19058 E43 1 H2 O40 W12 InChI=1S/2HO.38O.12W/h2*1
    H;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;/q2*+2;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;2*+1;;
    ;;;;;;;;;;;
    IAKIASXFNLIQLH-UHFFFAOYSA-N    		 O=[W]1234O[W]567(=O)O[W]89%10(=O)O[W]%11
    %12(=O)(O1)O[W]%13(=O)(O8)(O[W]%14%15%16
    (=O)O[W]%17(=O)(O2)(O%11)O[W]%18(=O)(O[W
    ](=O)(O3)(O5)(O[W]%19%20(=O)(O[W]%21(=O)
    (O6)(O9)O[W](=O)(O%13)(O%14)(O%19)[OH++]
    %20%21)O%18)[O+]47)(O%15)[OH++]%16%17)[O
    +]%10%12; O=[W]1234O[W]567(=O)[OH+2]1[W]
    8(=O)(O2)(O5)O[W]912(=O)O[W]5%10(=O)(O3)
    [O+]9[W]3(=O)(O5)(O1)O[W]159(=O)O[W]%11(
    =O)(O4)(O%10)[OH+2]1[W](=O)(O%11)(O6)(O5
    )O[W]14(=O)(O7)O[W]5(=O)(O8)(O2)[O+]1[W]
    (=O)(O9)(O4)(O5)O3    		 12-POLYTUNGSTATE
    19059 E44
    CHEMBL4067605    		 2 C17 H15 Cl N4 O InChI=1S/C17H15ClN4O/c1-2
    3-12-6-7-14-11(10-12)4-3-
    9-22(14)16-15-13(5-2-8-19
    -15)20-17(18)21-16/h2,5-8
    ,10H,3-4,9H2,1H3;
    QDLGKFNCVHBEOQ-UHFFFAOYSA-N    		 c2(Cl)nc1cccnc1c(n2)N4c3ccc(cc3CCC4)OC;
    COc1ccc2c(c1)CCCN2c3c4c(cccn4)nc(n3)Cl;
    COc1ccc2N(CCCc2c1)c3nc(Cl)nc4cccnc34    		 2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)pyrido[3,2-d]pyrimidine
    19060 E45
    ZINC000002506755    		 1 C5 H9 N3 S InChI=1S/C5H9N3S/c1-3(2)4
    -7-5(6)9-8-4/h3H,1-2H3,(H
    2,6,7,8);
    LSGLMPMOLFSULL-UHFFFAOYSA-N    		 CC(C)c1nsc(N)n1; CC(C)c1nc(sn1)N 3-propan-2-yl-1,2,4-thiadiazol-5-amine
    19061 E46
    CHEMBL1952113
    ZINC000073293825    		 1 C18 H19 F3 N6 O InChI=1S/C18H19F3N6O/c19-
    18(20,21)28-14-3-1-2-13(1
    0-14)27-17-15(25-26-27)4-
    5-16(24-17)23-11-12-6-8-2
    2-9-7-12/h1-5,10,12,22H,6
    -9,11H2,(H,23,24);
    OZAALIWIRMBCOR-UHFFFAOYSA-N    		 FC(F)(F)Oc1cccc(c1)n2nnc3ccc(NCC4CCNCC4)
    nc23; FC(F)(F)Oc1cccc(c1)n3nnc2ccc(nc23)
    NCC4CCNCC4; c1cc(cc(c1)OC(F)(F)F)n2c3c(c
    cc(n3)NCC4CCNCC4)nn2    		 N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-b]pyridin-5-amine
    19062 E47 1 C17 H16 N4 O3 InChI=1S/C17H16N4O3/c22-9
    -12-7-11(1-2-14(12)23)13-
    8-18-16-15(13)17(20-10-19
    -16)21-3-5-24-6-4-21/h1-2
    ,7-10,23H,3-6H2,(H,18,19,
    20);
    OPQSSAIBYNXUAR-UHFFFAOYSA-N    		 c1cc(c(cc1c2c[nH]c3c2c(ncn3)N4CCOCC4)C=O
    )O; Oc1ccc(cc1C=O)c2c[nH]c3ncnc(N4CCOCC4
    )c23    		 5-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-oxidanyl-benzaldehyde
    19063 E48 1 C21 H26 N6 O6 InChI=1S/C21H26N6O6/c1-19
    (2)30-13-7-29-21(15(14(13
    )31-19)32-20(3,4)33-21)8-
    23-18-25-11-5-9-10(6-12(1
    1)26-18)24-17(22)27-16(9)
    28/h5-6,13-15H,7-8H2,1-4H
    3,(H2,23,25,26)(H3,22,24,
    27,28)/t13-,14-,15+,21+/m
    1/s1;
    DBANTQMQBSPBCW-MBIULKOWSA-N    		 CC1(OC2COC3(C(C2O1)OC(O3)(C)C)CNc4[nH]c5
    cc6c(cc5n4)C(=O)NC(=N6)N)C; CC1(O[C@@H]2
    CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)CNc4
    [nH]c5cc6c(cc5n4)C(=O)NC(=N6)N)C; CC1(C)
    O[CH]2CO[C]3(CNc4[nH]c5cc6N=C(N)NC(=O)c6
    cc5n4)OC(C)(C)O[CH]3[CH]2O1; CC1(C)O[C@@
    H]2CO[C@@]3(CNc4[nH]c5cc6N=C(N)NC(=O)c6c
    c5n4)OC(C)(C)O[C@H]3[C@@H]2O1    		 6-azanyl-2-[[(1~{R},2~{S},6~{S},9~{R})-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methylamino]-3,7-dihydroimidazo[4,5-g]quinazolin-8-one
    19064 E49
    CHEMBL2010997
    ZINC000084602494    		 1 C14 H14 Cl N3 O3 S2 InChI=1S/C14H14ClN3O3S2/c
    1-8-5-9(2)18-14(17-8)22-7
    -12(19)10-3-4-11(15)13(6-
    10)23(16,20)21/h3-6H,7H2,
    1-2H3,(H2,16,20,21);
    GMUOUKSISIODEJ-UHFFFAOYSA-N    		 Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(c2)[S](N)(=
    O)=O)n1; Cc1cc(nc(n1)SCC(=O)c2ccc(c(c2)S
    (=O)(=O)N)Cl)C; O=S(=O)(N)c2c(Cl)ccc(C(=
    O)CSc1nc(cc(n1)C)C)c2    		 2-chloro-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
    19065 E4A 3 C35 H43 N3 O4 InChI=1S/C35H43N3O4/c1-23
    (2)26-9-7-10-29(19-26)35(
    12-13-35)37-22-33(40)32-1
    7-25-8-6-11-31(16-25)42-1
    5-5-4-14-36-30-20-27(24(3
    )39)18-28(21-30)34(41)38-
    32/h6-11,16,18-21,23,32-3
    3,36-37,40H,4-5,12-15,17,
    22H2,1-3H3,(H,38,41)/t32-
    ,33+/m0/s1;
    LUJWXMKDHHFLOK-JHOUSYSJSA-N    		 CC(C)c1cccc(c1)C2(CC2)NCC(C3Cc4cccc(c4)O
    CCCCNc5cc(cc(c5)C(=O)C)C(=O)N3)O; CC(C)c
    1cccc(c1)C2(CC2)NC[C@@H](O)[C@@H]3Cc4ccc
    c(OCCCCNc5cc(cc(c5)C(=O)N3)C(C)=O)c4; CC
    (C)c1cccc(c1)C2(CC2)NC[CH](O)[CH]3Cc4ccc
    c(OCCCCNc5cc(cc(c5)C(=O)N3)C(C)=O)c4; CC
    (C)c1cccc(c1)C2(CC2)NC[C@H]([C@@H]3Cc4cc
    cc(c4)OCCCCNc5cc(cc(c5)C(=O)C)C(=O)N3)O;
    C2(Cc3cc(OCCCCNc1cc(cc(c1)C(C)=O)C(N2)=
    O)ccc3)C(CNC4(CC4)c5cc(ccc5)C(C)C)O    		 (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-({1-[3-(propan-2-yl)phenyl]cyclopropyl}amino)ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
    19066 E4B
    CHEMBL15841
    DB13628
    ZINC000000001392    		 1 C9 H10 O3 InChI=1S/C9H10O3/c1-2-12-
    9(11)7-3-5-8(10)6-4-7/h3-
    6,10H,2H2,1H3;
    NUVBSKCKDOMJSU-UHFFFAOYSA-N    		 O=C(OCC)c1ccc(O)cc1; CCOC(=O)c1ccc(cc1)O
    ; CCOC(=O)c1ccc(O)cc1    		 ethyl 4-hydroxybenzoate;
    Ethyl p-hydroxybenzoate
    19067 E4C 4 C22 H30 N6 O InChI=1S/C22H30N6O/c1-22(
    2,3)17-9-7-16(8-10-17)14-
    23-20-25-21-24-18(13-19(2
    9)28(21)26-20)15-27-11-5-
    4-6-12-27/h7-10H,4-6,11-1
    5H2,1-3H3,(H,23,26);
    OMZHFYCGCCKSTE-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)CNc1nc2N=C(CC(=O)n2n1)
    CN1CCCCC1; CC(C)(C)c1ccc(cc1)CNc2nc3n(n2
    )C(=O)CC(=N3)CN4CCCCC4; CC(C)(C)c1ccc(CN
    c2nn3C(=O)CC(=Nc3n2)CN4CCCCC4)cc1    		 (8S)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(piperidin-1-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one
    19068 E4D
    CHEMBL304552
    DB03742
    ZINC000003949855    		 1 C27 H29 N O4 S InChI=1S/C27H29NO4S/c29-2
    1-8-4-20(5-9-21)27-26(32-
    24-13-10-22(30)18-25(24)3
    3-27)19-6-11-23(12-7-19)3
    1-17-16-28-14-2-1-3-15-28
    /h4-13,18,26-27,29-30H,1-
    3,14-17H2/t26-,27+/m0/s1;
    TWZNCTCQAGRUGQ-RRPNLBNLSA-N    		 c1cc(ccc1C2C(Oc3ccc(cc3S2)O)c4ccc(cc4)OC
    CN5CCCCC5)O; Oc1ccc(cc1)[CH]2Sc3cc(O)ccc
    3O[CH]2c4ccc(OCCN5CCCCC5)cc4; c1cc(ccc1[
    C@@H]2[C@@H](Oc3ccc(cc3S2)O)c4ccc(cc4)OC
    CN5CCCCC5)O; Oc1ccc(cc1)[C@H]2Sc3cc(O)cc
    c3O[C@H]2c4ccc(OCCN5CCCCC5)cc4; O2c5c(SC
    (c1ccc(O)cc1)C2c4ccc(OCCN3CCCCC3)cc4)cc(
    O)cc5    		 (2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3-DIHYDRO-3-(4-HYDROXYPHENYL)BENZO[B][1,4]OXATHIIN-6-OL;
    COMPOUND 4-D
    19069 E4E 1 C15 H18 N6 O5 InChI=1S/C15H18N6O5/c1-25
    -13-11(23)10(22)9(26-13)4
    -17-15-19-7-2-5-6(3-8(7)2
    0-15)18-14(16)21-12(5)24/
    h2-3,9-11,13,22-23H,4H2,1
    H3,(H2,17,19,20)(H3,16,18
    ,21,24)/t9-,10-,11-,13-/m
    1/s1;
    ORQGUYZIZOFXKV-PRULPYPASA-N    		 COC1C(C(C(O1)CNc2[nH]c3cc4c(cc3n2)C(=O)N
    C(=N4)N)O)O; CO[C@H]1[C@@H]([C@@H]([C@H]
    (O1)CNc2[nH]c3cc4c(cc3n2)C(=O)NC(=N4)N)O
    )O; CO[CH]1O[CH](CNc2[nH]c3cc4N=C(N)NC(=
    O)c4cc3n2)[CH](O)[CH]1O; CO[C@@H]1O[C@H]
    (CNc2[nH]c3cc4N=C(N)NC(=O)c4cc3n2)[C@@H]
    (O)[C@H]1O    		 6-azanyl-2-[[(2~{R},3~{S},4~{R},5~{R})-5-methoxy-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3,7-dihydroimidazo[4,5-g]quinazolin-8-one
    19070 E4F
    ZINC000095920904    		 4 C23 H26 N2 O5 InChI=1S/C23H26N2O5/c24-1
    0-4-3-7-20(26)25-18-12-14
    -5-1-2-6-16(14)17(18)11-1
    5-8-9-19-22(30-13-29-19)2
    1(15)23(27)28/h1-2,5-6,8-
    9,17-18H,3-4,7,10-13,24H2
    ,(H,25,26)(H,27,28)/t17-,
    18+/m1/s1;
    OWTQVNFBKGWMJL-MSOLQXFVSA-N    		 c1ccc2c(c1)C[C@@H]([C@@H]2Cc3ccc4c(c3C(=
    O)O)OCO4)NC(=O)CCCCN; NCCCCC(=O)N[CH]1Cc
    2ccccc2[CH]1Cc3ccc4OCOc4c3C(O)=O; c1ccc2
    c(c1)CC(C2Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)C
    CCCN; NCCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1Cc
    3ccc4OCOc4c3C(O)=O; O=C(NC2Cc1ccccc1C2Cc
    3ccc4OCOc4c3C(=O)O)CCCCN    		 5-[[(1R,2S)-2-(5-azanylpentanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
    19071 E4G 3 C34 H42 N2 O6 InChI=1S/C34H42N2O6/c1-23
    (2)27-10-6-9-26(14-27)20-
    35-21-33(38)32-16-25-8-7-
    11-29(15-25)40-12-4-5-13-
    41-30-17-28(34(39)36-32)1
    8-31(19-30)42-22-24(3)37/
    h6-11,14-15,17-19,23,32-3
    3,35,38H,4-5,12-13,16,20-
    22H2,1-3H3,(H,36,39)/t32-
    ,33+/m0/s1;
    MKUSLLRHQBCOIB-JHOUSYSJSA-N    		 CC(C)c1cccc(c1)CNC[C@H]([C@@H]2Cc3cccc(c
    3)OCCCCOc4cc(cc(c4)OCC(=O)C)C(=O)N2)O; C
    C(C)c1cccc(CNC[CH](O)[CH]2Cc3cccc(OCCCCO
    c4cc(OCC(C)=O)cc(c4)C(=O)N2)c3)c1; CC(C)
    c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCO
    c4cc(OCC(C)=O)cc(c4)C(=O)N2)c3)c1; CC(C)
    c1cccc(c1)CNCC(C2Cc3cccc(c3)OCCCCOc4cc(c
    c(c4)OCC(=O)C)C(=O)N2)O; C2(Cc3cc(OCCCCO
    c1cc(cc(c1)OCC(C)=O)C(N2)=O)ccc3)C(CNCc4
    cc(ccc4)C(C)C)O    		 (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
    19072 E4H
    DB07703    		 4 C17 H28 O4 InChI=1S/C17H28O4/c1-6-15
    -10(2)7-8-14(18)11(3)9-12
    (4)16(19)13(5)17(20)21-15
    /h7-8,10-13,15-16,19H,6,9
    H2,1-5H3/b8-7+/t10-,11-,1
    2+,13-,15-,16+/m1/s1;
    NZUJVBSYQXETNF-PQWITYJESA-N    		 CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)O)C)C)C
    ; CC[C@@H]1[C@@H](\C=C\C(=O)[C@@H](C[C@@
    H]([C@@H]([C@H](C(=O)O1)C)O)C)C)C; CC[CH
    ]1OC(=O)[CH](C)[CH](O)[CH](C)C[CH](C)C(=
    O)C=C[CH]1C; O=C1OC(C(C=CC(=O)C(CC(C)C(O
    )C1C)C)C)CC; CC[C@H]1OC(=O)[C@H](C)[C@@H
    ](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C    		 (3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE
    19073 E4I
    ZINC000001038936    		 2 C4 H7 N3 O2 S InChI=1S/C4H7N3O2S/c1-7-2
    -4(6-3-7)10(5,8)9/h2-3H,1
    H3,(H2,5,8,9);
    QBJSSOBNVYDCDQ-UHFFFAOYSA-N    		 Cn1cc(nc1)S(=O)(=O)N; Cn1cnc(c1)[S](N)(=
    O)=O    		 1-methylimidazole-4-sulfonamide
    19074 E4J 3 C28 H42 N4 O4 InChI=1S/C28H42N4O4/c1-5-
    7-14-29-25-18-22(19-26(32
    -25)36-4)28(35)31-23(17-2
    1-12-10-9-11-13-21)24(33)
    16-20(3)27(34)30-15-8-6-2
    /h9-13,18-20,23-24,33H,5-
    8,14-17H2,1-4H3,(H,29,32)
    (H,30,34)(H,31,35)/t20-,2
    3+,24+/m1/s1;
    XXAQWIHKXZOYLW-QDSKXPNFSA-N    		 CCCCNc1cc(cc(n1)OC)C(=O)N[C@@H](Cc2ccccc
    2)[C@H](C[C@@H](C)C(=O)NCCCC)O; CCCCNC(=
    O)[CH](C)C[CH](O)[CH](Cc1ccccc1)NC(=O)c2
    cc(NCCCC)nc(OC)c2; CCCCNc1cc(cc(n1)OC)C(
    =O)NC(Cc2ccccc2)C(CC(C)C(=O)NCCCC)O; C(C
    c1ccccc1)(NC(c2cc(NCCCC)nc(c2)OC)=O)C(O)
    CC(C(NCCCC)=O)C; CCCCNC(=O)[C@H](C)C[C@H
    ](O)[C@H](Cc1ccccc1)NC(=O)c2cc(NCCCC)nc(
    OC)c2    		 2-(butylamino)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-carboxamide
    19075 E4K
    CHEMBL5200558    		 4 C29 H29 N O3 InChI=1S/C29H29NO3/c1-19-
    9-2-4-12-21(19)23-14-7-15
    -24-25(28(29(31)32)30-27(
    23)24)16-8-18-33-26-17-6-
    11-20-10-3-5-13-22(20)26/
    h2,4,6-7,9,11-12,14-15,17
    ,30H,3,5,8,10,13,16,18H2,
    1H3,(H,31,32);
    XMMADTDLICKLMQ-UHFFFAOYSA-N    		 Cc1ccccc1c2cccc3c2[nH]c(c3CCCOc4cccc5c4C
    CCC5)C(=O)O; Cc1ccccc1c2cccc3c(CCCOc4ccc
    c5CCCCc45)c([nH]c23)C(O)=O    		 7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid
    19076 E4L
    CHEMBL1221517
    ZINC000043200202    		 1 C18 H26 O5 InChI=1S/C18H26O5/c1-3-5-
    6-7-8-9-15(20)18-13(11-17
    (22)23-4-2)10-14(19)12-16
    (18)21/h10,12,19,21H,3-9,
    11H2,1-2H3;
    UVVWQQKSNZLUQA-UHFFFAOYSA-N    		 CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC; CCC
    CCCCC(=O)c1c(cc(cc1O)O)CC(=O)OCC    		 ethyl 2-[2-octanoyl-3,5-bis(oxidanyl)phenyl]ethanoate;
    ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate
    19077 E4M
    ZINC000087493138    		 30 C31 H44 N6 O16 P InChI=1S/C31H43N6O16P/c1-
    13-22-14(2)36(12-37(22)23
    -27(33-13)34-31(32)35-28(
    23)45)16-5-3-15(4-6-16)9-
    17(38)24(42)18(39)10-50-3
    0-26(44)25(43)20(52-30)11
    -51-54(48,49)53-19(29(46)
    47)7-8-21(40)41/h3-6,12-1
    4,17-20,22,24-26,30,38-39
    ,42-44H,7-11H2,1-2H3,(H6-
    ,32,33,34,35,40,41,45,46,
    47,48,49)/p+1/t13-,14+,17
    -,18+,19-,20+,22+,24-,25+
    ,26+,30-/m0/s1;
    RANKJVUGLXUXOL-CAFBYHECSA-O    		 C[C@@H]1NC2=C(C(=O)NC(=N2)N)[N+]3=CN([C@
    H](C)[C@@H]13)c4ccc(C[C@H](O)[C@H](O)[C@
    H](O)CO[C@H]5O[C@H](CO[P](O)(=O)O[C@@H](
    CCC(O)=O)C(O)=O)[C@@H](O)[C@H]5O)cc4; O=
    C4C=5[N+]3=CN(c1ccc(cc1)CC(O)C(O)C(O)COC
    2OC(C(O)C2O)COP(=O)(OC(C(=O)O)CCC(=O)O)O
    )C(C)C3C(NC=5N=C(N)N4)C; C[CH]1NC2=C(C(=
    O)NC(=N2)N)[N+]3=CN([CH](C)[CH]13)c4ccc(
    C[CH](O)[CH](O)[CH](O)CO[CH]5O[CH](CO[P]
    (O)(=O)O[CH](CCC(O)=O)C(O)=O)[CH](O)[CH]
    5O)cc4; CC1C2C(N(C=[N+]2C3=C(N1)N=C(NC3=
    O)N)c4ccc(cc4)CC(C(C(COC5C(C(C(O5)COP(=O
    )(O)OC(CCC(=O)O)C(=O)O)O)O)O)O)O)C; C[C@
    H]1[C@@H]2[C@H](N(C=[N+]2C3=C(N1)N=C(NC3
    =O)N)c4ccc(cc4)C[C@@H]([C@@H]([C@@H](CO[
    C@@H]5[C@@H]([C@@H]([C@H](O5)CO[P@](=O)(
    O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O)C
    19078 E4N 0 C8 H20 N InChI=1/C8H20N/c1-5-9(6-2
    ,7-3)8-4/h5-8H2,1-4H3/q+1;
    CBXCPBUEXACCNR-UHFFFAOYAM    		 CC[N+](CC)(CC)CC TETRAETHYLAMMONIUM ION
    19079 E4O
    CHEMBL4456016    		 2 C16 H18 Cl2 N4 O3 InChI=1S/C16H18Cl2N4O3/c1
    -9(23)14(19)15(24)20-4-2-
    3-5-22-8-21-13-7-12(18)11
    (17)6-10(13)16(22)25/h2-3
    ,6-9,14,23H,4-5,19H2,1H3,
    (H,20,24)/b3-2+/t9-,14+/m
    1/s1;
    YXMAQAPNMNRQQB-XKKUMHBKSA-N    		 C[C@@H](O)[C@H](N)C(=O)NC/C=C/CN1C=Nc2cc
    (Cl)c(Cl)cc2C1=O; CC(C(C(=O)NCC=CCN1C=Nc
    2cc(c(cc2C1=O)Cl)Cl)N)O; C[C@H]([C@@H](C
    (=O)NC/C=C/CN1C=Nc2cc(c(cc2C1=O)Cl)Cl)N)
    O; C[CH](O)[CH](N)C(=O)NCC=CCN1C=Nc2cc(C
    l)c(Cl)cc2C1=O    		 (2S,3R)-2-azanyl-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-3-oxidanyl-butanamide
    19080 E4P
    CHEMBL1232448
    DB03937
    ZINC000032786787    		 27 C4 H9 O7 P InChI=1S/C4H9O7P/c5-1-3(6
    )4(7)2-11-12(8,9)10/h1,3-
    4,6-7H,2H2,(H2,8,9,10)/t3
    -,4+/m0/s1;
    NGHMDNPXVRFFGS-IUYQGCFVSA-N    		 C(C(C(C=O)O)O)OP(=O)(O)O; O[CH](CO[P](O)
    (O)=O)[CH](O)C=O; C([C@H]([C@H](C=O)O)O)
    OP(=O)(O)O; O=P(O)(O)OCC(O)C(O)C=O; O[C@
    H](CO[P](O)(O)=O)[C@@H](O)C=O    		 ERYTHOSE-4-PHOSPHATE
    19081 E4Q
    CHEMBL4443085    		 2 C34 H35 N5 O3 S InChI=1S/C34H35N5O3S/c1-2
    1-18-24(36-38(21)3)19-43-
    20-29-31(22(2)39(4)37-29)
    28-14-8-13-26-27(33(34(40
    )41)35-32(26)28)15-9-17-4
    2-30-16-7-11-23-10-5-6-12
    -25(23)30/h5-8,10-14,16,1
    8,35H,9,15,17,19-20H2,1-4
    H3,(H,40,41);
    GMZVNHFKWDLAJN-UHFFFAOYSA-N    		 Cn1nc(CSCc2nn(C)c(C)c2c3cccc4c(CCCOc5ccc
    c6ccccc56)c([nH]c34)C(O)=O)cc1C; Cc1cc(n
    n1C)CSCc2c(c(n(n2)C)C)c3cccc4c3[nH]c(c4C
    CCOc5cccc6c5cccc6)C(=O)O    		 7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid
    19082 E4R
    CHEMBL2068971
    DB12350
    ZINC000003802462    		 2 C23 H34 O4 InChI=1S/C23H34O4/c1-20-8
    -5-17(24)13-15(20)3-4-19-
    18(20)6-9-21(2)22(25,10-1
    1-23(19,21)26)16-7-12-27-
    14-16/h7,12,14-15,17-19,2
    4-26H,3-6,8-11,13H2,1-2H3
    /t15-,17+,18+,19-,20+,21-
    ,22+,23+/m1/s1;
    AEAPORIZZWBIEX-DTBDINHYSA-N    		 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C
    C[C@]4([C@@]3(CC[C@@]4(c5ccoc5)O)O)C)O;
    C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2
    CC[C@@]4(C)[C@]3(O)CC[C@]4(O)c5cocc5; C[
    C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)
    [C]3(O)CC[C]4(O)c5cocc5; CC12CCC(CC1CCC3
    C2CCC4(C3(CCC4(c5ccoc5)O)O)C)O    		 (3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol;
    Rostafuroxin
    19083 E4S
    ZINC000144874408    		 2 C29 H27 F N6 O4 S InChI=1S/C29H27FN6O4S/c1-
    39-28-27(41(37,38)34-24-5
    -3-2-4-23(24)30)17-20(18-
    32-28)19-6-11-25-26(16-19
    )36(29(31)33-25)22-9-7-21
    (8-10-22)35-12-14-40-15-1
    3-35/h2-11,16-18,34H,12-1
    5H2,1H3,(H2,31,33);
    AJOGHKUZDLYXKS-UHFFFAOYSA-N    		 COc1c(cc(cn1)c2ccc3c(c2)n(c(n3)N)c4ccc(c
    c4)N5CCOCC5)S(=O)(=O)Nc6ccccc6F; COc1ncc
    (cc1[S](=O)(=O)Nc2ccccc2F)c3ccc4nc(N)n(c
    5ccc(cc5)N6CCOCC6)c4c3; COc2c(S(Nc1c(ccc
    c1)F)(=O)=O)cc(cn2)c3cc4c(cc3)nc(n4c5ccc
    (cc5)N6CCOCC6)N    		 5-{2-amino-1-[4-(morpholin-4-yl)phenyl]-1H-benzimidazol-6-yl}-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide
    19084 E4T 1 C7 H14 O4 InChI=1S/C7H14O4/c1-5-2-6
    (8,9)4-7(10,11)3-5/h5,8-1
    1H,2-4H2,1H3;
    KRXGBFOGDIQPEG-UHFFFAOYSA-N    		 CC1CC(O)(O)CC(O)(O)C1; CC1CC(CC(C1)(O)O)
    (O)O    		 5-methylcyclohexane-1,1,3,3-tetrol
    19085 E4U
    CHEMBL4446834    		 14 C23 H26 B Cl2 N3 O4 InChI=1S/C23H26BCl2N3O4/c
    1-13(2)9-21(24(32)33)29-2
    3(31)20(10-14-12-27-19-6-
    4-3-5-16(14)19)28-22(30)1
    7-11-15(25)7-8-18(17)26/h
    3-8,11-13,20-21,27,32-33H
    ,9-10H2,1-2H3,(H,28,30)(H
    ,29,31)/t20-,21-/m0/s1;
    OIYFPOOZLADOLC-SFTDATJTSA-N    		 B(C(CC(C)C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(
    =O)c3cc(ccc3Cl)Cl)(O)O; B([C@H](CC(C)C)N
    C(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)c3cc(
    ccc3Cl)Cl)(O)O; CC(C)C[C@H](NC(=O)[C@H](
    Cc1c[nH]c2ccccc12)NC(=O)c3cc(Cl)ccc3Cl)B
    (O)O; CC(C)C[CH](NC(=O)[CH](Cc1c[nH]c2cc
    ccc12)NC(=O)c3cc(Cl)ccc3Cl)B(O)O    		 [(1~{R})-1-[[(2~{S})-2-[[2,5-bis(chloranyl)phenyl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid
    19086 E4V
    ZINC000072148604    		 1 C11 H10 N6 InChI=1S/C11H10N6/c12-9-3
    -7(6-1-2-14-11(6)17-9)8-4
    -16-10(13)5-15-8/h1-5H,(H
    2,13,16)(H3,12,14,17);
    RYQGSVCSEHEBHC-UHFFFAOYSA-N    		 c1c[nH]c2c1c(cc(n2)N)c3cnc(cn3)N; Nc1cnc
    (cn1)c2cc(N)nc3[nH]ccc23; n1ccc2c1nc(cc2
    c3cnc(cn3)N)N    		 4-(5-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
    19087 E4W
    CHEMBL4297482
    DB14792    		 1 C35 H34 Cl N5 O3 S2 InChI=1S/C35H34ClN5O3S2/c
    1-20-31-29(38-40(20)3)19-
    45-17-22-15-23(41(4)37-22
    )18-46-24-14-21-8-5-6-9-2
    5(21)30(16-24)44-13-7-10-
    26-27-11-12-28(36)32(31)3
    3(27)39(2)34(26)35(42)43/
    h5-6,8-9,11-12,14-16H,7,1
    0,13,17-19H2,1-4H3,(H,42,
    43);
    KBQCEQAXHPIRTF-UHFFFAOYSA-N    		 Cc1c-2c(nn1C)CSCc3cc(n(n3)C)CSc4cc5ccccc
    5c(c4)OCCCc6c7ccc(c2c7n(c6C(=O)O)C)Cl; C
    n1nc2CSCc3cc(CSc4cc(OCCCc5c6ccc(Cl)c(c6n
    (C)c5C(O)=O)c2c1C)c7ccccc7c4)n(C)n3    		 AZD5991
    19088 E4X 2 C21 H18 Br N3 O4 S InChI=1S/C21H18BrN3O4S/c1
    -13(17-8-4-6-14-5-2-3-7-1
    8(14)17)19(20-23-24-21(26
    )29-20)25-30(27,28)16-11-
    9-15(22)10-12-16/h2-13,19
    ,25H,1H3,(H,24,26)/t13-,1
    9+/m1/s1;
    RXRDLPNXTGZSLC-YJYMSZOUSA-N    		 C[CH]([CH](N[S](=O)(=O)c1ccc(Br)cc1)C2=N
    NC(=O)O2)c3cccc4ccccc34; CC(c1cccc2c1ccc
    c2)C(C3=NNC(=O)O3)NS(=O)(=O)c4ccc(cc4)Br
    ; C[C@@H]([C@H](N[S](=O)(=O)c1ccc(Br)cc1
    )C2=NNC(=O)O2)c3cccc4ccccc34; C[C@H](c1c
    ccc2c1cccc2)[C@@H](C3=NNC(=O)O3)NS(=O)(=
    O)c4ccc(cc4)Br    		 4-bromo-N-((1S,2R)-2-(naphthalen-1-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)benzenesulfonamide
    19089 E4Y 3 C30 H49 N3 O5 InChI=1S/C30H49N3O5/c1-6-
    9-14-31-28(35)22(5)17-27(
    34)26-16-21(4)13-11-10-12
    -15-33(7-2)30(37)24-18-23
    (29(36)32-26)19-25(20-24)
    38-8-3/h18-22,26-27,34H,6
    -17H2,1-5H3,(H,31,35)(H,3
    2,36)/t21-,22-,26+,27+/m1
    /s1;
    SQQOMEGTQPPAAA-SZUBIPLGSA-N    		 CCCCNC(=O)[C@H](C)C[C@@H]([C@@H]1C[C@@H]
    (CCCCCN(C(=O)c2cc(cc(c2)OCC)C(=O)N1)CC)C
    )O; CCCCNC(=O)[CH](C)C[CH](O)[CH]1C[CH](
    C)CCCCCN(CC)C(=O)c2cc(OCC)cc(c2)C(=O)N1;
    CCCCNC(=O)C(C)CC(C1CC(CCCCCN(C(=O)c2cc(
    cc(c2)OCC)C(=O)N1)CC)C)O; C2(CC(CCCCCN(C
    (=O)c1cc(cc(c1)OCC)C(N2)=O)CC)C)C(O)CC(C
    )C(NCCCC)=O; CCCCNC(=O)[C@H](C)C[C@H](O)
    [C@@H]1C[C@H](C)CCCCCN(CC)C(=O)c2cc(OCC)
    cc(c2)C(=O)N1    		 (2R,4S)-N-butyl-4-[(4S,6R)-16-ethoxy-12-ethyl-6-methyl-2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4-yl]-4-hydroxy-2-methylbutanamide
    19090 E4Z
    CHEMBL4297215
    DB15675    		 24 C24 H19 F2 N3 O4 S InChI=1S/C24H19F2N3O4S/c2
    5-16-6-5-13-15(20(16)26)1
    2-34-18-4-2-1-3-14(18)21(
    13)29-19-11-33-10-9-27(19
    )24(32)22-23(31)17(30)7-8
    -28(22)29/h1-8,19,21,31H,
    9-12H2/t19-,21+/m1/s1;
    FIDLLEYNNRGVFR-CTNGQTDRSA-N    		 c1ccc2c(c1)C(c3ccc(c(c3CS2)F)F)N4C5COCCN
    5C(=O)C6=C(C(=O)C=CN64)O; OC1=C2N(C=CC1=
    O)N([C@@H]3COCCN3C2=O)[C@H]4c5ccc(F)c(F)
    c5CSc6ccccc46; c1ccc2c(c1)[C@H](c3ccc(c(
    c3CS2)F)F)N4[C@@H]5COCCN5C(=O)C6=C(C(=O)
    C=CN64)O; OC1=C2N(C=CC1=O)N([CH]3COCCN3C
    2=O)[CH]4c5ccc(F)c(F)c5CSc6ccccc46    		 Baloxavir acid
    19091 E50
    CHEMBL2010999
    ZINC000084632709    		 1 C14 H14 Cl N3 O3 S2 InChI=1S/C14H14ClN3O3S2/c
    1-2-9-6-17-14(18-7-9)22-8
    -12(19)10-3-4-11(15)13(5-
    10)23(16,20)21/h3-7H,2,8H
    2,1H3,(H2,16,20,21);
    SAVHXXXMJJLUJH-UHFFFAOYSA-N    		 CCc1cnc(nc1)SCC(=O)c2ccc(c(c2)S(=O)(=O)N
    )Cl; O=S(=O)(N)c2c(Cl)ccc(C(=O)CSc1ncc(c
    n1)CC)c2; CCc1cnc(SCC(=O)c2ccc(Cl)c(c2)[
    S](N)(=O)=O)nc1    		 2-chloro-5-{[(5-ethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
    19092 E51 3 C26 H42 N2 O5 S InChI=1S/C26H42N2O5S/c1-5
    -6-12-27-25(30)19(3)14-24
    (29)23-13-18(2)10-11-21-8
    -7-9-22(15-21)17-34(32,33
    )16-20(4)26(31)28-23/h7-9
    ,15,18-20,23-24,29H,5-6,1
    0-14,16-17H2,1-4H3,(H,27,
    30)(H,28,31)/t18-,19-,20-
    ,23+,24+/m1/s1;
    RYVHNXNTYFQKLT-FSQPGOEKSA-N    		 CCCCNC(=O)[C@H](C)C[C@@H]([C@@H]1C[C@@H]
    (CCc2cccc(c2)CS(=O)(=O)C[C@H](C(=O)N1)C)
    C)O; CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C
    [C@H](C)CCc2cccc(C[S](=O)(=O)C[C@@H](C)C
    (=O)N1)c2; CCCCNC(=O)[CH](C)C[CH](O)[CH]
    1C[CH](C)CCc2cccc(C[S](=O)(=O)C[CH](C)C(
    =O)N1)c2; C1S(Cc2cc(CCC(CC(NC(C1C)=O)C(O
    )CC(C)C(NCCCC)=O)C)ccc2)(=O)=O; CCCCNC(=
    O)C(C)CC(C1CC(CCc2cccc(c2)CS(=O)(=O)CC(C
    (=O)N1)C)C)O    		 (2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide
    19093 E52 1 C29 H23 F N4 O7 Ru InChI=1S/C18H10FN3O3.C10H
    14NO3.CO.Ru/c1-22-17(24)1
    3-10-4-7(19)6-20-15(10)16
    -12(14(13)18(22)25)9-5-8(
    23)2-3-11(9)21-16;1-10(6-
    12,7-13)11-9(14)8-4-2-3-5
    -8;1-2;/h2-6H,1H3,(H2,20,
    21,23,24,25);2-5,12-13H,6
    -7H2,1H3,(H,11,14);;/q;;;
    +1/p-1;
    BTJWBFJFVOXFBM-UHFFFAOYSA-M    		 CC(CO)(CO)NC(=O)C12[CH]3=[CH]4[Ru]3156([
    CH]4=[CH]52)(n7c8ccc(cc8c9c7c1c(c2c9C(=O
    )N(C2=O)C)C=C(C=[N]61)F)O)C#O; CN1C(=O)c
    2c3cc(F)cnc3c4n([Ru]C5(C=CC=C5)C(=O)NC(C
    )(CO)CO)c6ccc(O)cc6c4c2C1=O.[C-]#[O+]    		 Methylated Ruthenium Pyridocarbazole
    19094 E53 1 C53 H83 N O14 InChI=1S/C53H83NO14/c1-32
    -16-12-11-13-17-33(2)44(6
    3-8)30-40-21-19-38(7)53(6
    2,68-40)50(59)51(60)54-23
    -15-14-18-41(54)52(61)67-
    45(35(4)28-39-20-22-43(66
    -25-24-55)46(29-39)64-9)3
    1-42(56)34(3)27-37(6)48(5
    8)49(65-10)47(57)36(5)26-
    32/h11-13,16-17,27,32,34-
    36,38-41,43-46,48-49,55,5
    8,62H,14-15,18-26,28-31H2
    ,1-10H3/b13-11-,16-12-,33
    -17-,37-27+/t32-,34-,35+,
    36-,38+,39+,40-,41-,43-,4
    4-,45+,46+,48-,49-,53+/m1
    /s1;
    HKVAMNSJSFKALM-PGYDAPRHSA-N    		 CO[CH]1C[CH](CC[CH]1OCCO)C[CH](C)[CH]2CC
    (=O)[CH](C)C=C(C)[CH](O)[CH](OC)C(=O)[CH
    ](C)C[CH](C)C=CC=CC=C(C)[CH](C[CH]3CC[CH
    ](C)[C](O)(O3)C(=O)C(=O)N4CCCC[CH]4C(=O)
    O2)OC; C[C@H]1CC[C@@H]2C[C@H](/C(=C\C=C/
    C=C\[C@H](C[C@H](C(=O)[C@H]([C@@H](/C(=C
    /[C@H](C(=O)C[C@H](OC(=O)[C@H]3CCCCN3C(=
    O)C(=O)[C@]1(O2)O)[C@@H](C)C[C@@H]4CC[C@
    H]([C@H](C4)OC)OCCO)C)/C)O)OC)C)C)/C)OC;
    CO[C@H]1C[C@@H](CC[C@H]1OCCO)C[C@H](C)[
    C@@H]2CC(=O)[C@H](C)\C=C(/C)[C@@H](O)[C@
    H](OC)C(=O)[C@H](C)C[C@H](C)\C=C/C=C\C=C
    (\C)[C@@H](C[C@H]3CC[C@H](C)[C@](O)(O3)C
    (=O)C(=O)N4CCCC[C@@H]4C(=O)O2)OC; CC1CCC
    2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)C
    C(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC
    4CCC(C(C4)OC)OCCO)C)C)O)OC)C)C)C)OC    		 Everolimus;
    (1S,9R,12S,15R,16E,18R,19S,21R,23S,24Z,26Z,28Z,30R,32R,35S)-12-[(2S)-1-[(1S,3S,4R)-4-(2-hydroxyethyloxy)-3-methoxy-cyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-1,18-bis(oxidanyl)-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
    19095 E55
    CHEMBL501259
    DB04933    		 6 C66 H126 N2 O19 P2 InChI=1S/C66H126N2O19P2/c
    1-7-11-15-19-22-25-26-27-
    28-29-30-32-34-38-42-46-5
    7(70)67-60-64(82-49-47-54
    (80-6)45-41-36-18-14-10-4
    )62(86-88(73,74)75)56(51-
    79-5)85-65(60)83-52-55-61
    (72)63(81-48-43-39-35-24-
    21-17-13-9-3)59(66(84-55)
    87-89(76,77)78)68-58(71)5
    0-53(69)44-40-37-33-31-23
    -20-16-12-8-2/h25-26,54-5
    6,59-66,72H,7-24,27-52H2,
    1-6H3,(H,67,70)(H,68,71)(
    H2,73,74,75)(H2,76,77,78)
    /b26-25-/t54-,55-,56-,59-
    ,60-,61-,62-,63-,64-,65-,
    66-/m1/s1;
    BPSMYQFMCXXNPC-MFCPCZTFSA-N    		 CCCCCCCCCCCC(=O)CC(=O)NC1C(C(C(OC1OP(=O)
    (O)O)COC2C(C(C(C(O2)COC)OP(=O)(O)O)OCCC(
    CCCCCCC)OC)NC(=O)CCCCCCCCCC=CCCCCCC)O)OC
    CCCCCCCCC; CCCCCCCCCCCC(=O)CC(=O)N[C@H]1
    [C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](
    O[P](O)(O)=O)[C@H](OCC[C@@H](CCCCCCC)OC)
    [C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](
    O)[C@@H]1OCCCCCCCCCC)O[P](O)(O)=O; O=P(O
    C1OC(C(O)C(OCCCCCCCCCC)C1NC(=O)CC(=O)CCC
    CCCCCCCC)COC2OC(COC)C(OP(=O)(O)O)C(OCCC(
    OC)CCCCCCC)C2NC(=O)CCCCCCCCC\C=C/CCCCCC)
    (O)O; CCCCCCCCCCCC(=O)CC(=O)N[C@@H]1[C@H
    ]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H
    ]2[C@@H]([C@H]([C@@H]([C@H](O2)COC)OP(=O
    )(O)O)OCC[C@@H](CCCCCCC)OC)NC(=O)CCCCCCC
    CC\C=C/CCCCCC)O)OCCCCCCCCCC; CCCCCCCCCCC
    C(=O)CC(=O)N[CH]1[CH](O[CH](CO[CH]2O[CH]
    (COC)[CH](O[P](O)(O)=O)[CH](OCC[CH](CCCC
    CCC)OC)[CH]2NC(=O)CCCCCCCCCC=CCCCCCC)[CH
    ](O)[CH]1OCCCCCCCCCC)O[P](O)(O)=O    		 3-O-DECYL-2-DEOXY-6-O-{2-DEOXY-3-O-[(3R)-3-METHOXYDECYL]-6-O-METHYL-2-[(11Z)-OCTADEC-11-ENOYLAMINO]-4-O-PHOSPHONO-BETA-D-GLUCOPYRANOSYL}-2-[(3-OXOTETRADECANOYL)AMINO]-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE;
    E5564;
    ERITORAN
    19096 E56
    CHEMBL4848200    		 2 C21 H18 Cl N7 InChI=1S/C21H18ClN7/c22-1
    8-8-19-17(7-20(18)26-15-4
    -5-24-11-15)21(28-27-19)1
    4-10-25-29(12-14)16-3-1-2
    -13(6-16)9-23/h1-3,6-8,10
    ,12,15,24,26H,4-5,11H2,(H
    ,27,28)/t15-/m1/s1;
    GLHJKYCHVYCTAN-OAHLLOKOSA-N    		 c1cc(cc(c1)n2cc(cn2)c3c4cc(c(cc4[nH]n3)C
    l)NC5CCNC5)C#N; c1cc(cc(c1)n2cc(cn2)c3c4
    cc(c(cc4[nH]n3)Cl)N[C@@H]5CCNC5)C#N; Clc
    1cc2[nH]nc(c3cnn(c3)c4cccc(c4)C#N)c2cc1N
    [CH]5CCNC5; Clc1cc2[nH]nc(c3cnn(c3)c4ccc
    c(c4)C#N)c2cc1N[C@@H]5CCNC5    		 3-[4-[6-chloranyl-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzenecarbonitrile
    19097 E57
    ZINC000071788638    		 1 C22 H26 Cl N5 O3 InChI=1S/C22H26ClN5O3/c1-
    3-17(11-29)26-22-25-9-13(
    2)20(28-22)15-8-18(24-10-
    15)21(31)27-19(12-30)14-5
    -4-6-16(23)7-14/h4-10,17,
    19,24,29-30H,3,11-12H2,1-
    2H3,(H,27,31)(H,25,26,28)
    /t17-,19+/m0/s1;
    GFHDSVUCETUKHU-PKOBYXMFSA-N    		 Clc1cccc(c1)C(NC(=O)c3cc(c2nc(ncc2C)NC(C
    C)CO)cn3)CO; CC[C@@H](CO)Nc1ncc(C)c(n1)c
    2c[nH]c(c2)C(=O)N[C@H](CO)c3cccc(Cl)c3;
    CCC(CO)Nc1ncc(c(n1)c2cc([nH]c2)C(=O)NC(C
    O)c3cccc(c3)Cl)C; CC[CH](CO)Nc1ncc(C)c(n
    1)c2c[nH]c(c2)C(=O)N[CH](CO)c3cccc(Cl)c3
    ; CC[C@@H](CO)Nc1ncc(c(n1)c2cc([nH]c2)C(
    =O)N[C@H](CO)c3cccc(c3)Cl)C    		 N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-{[(2S)-1-hydroxybutan-2-yl]amino}-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide
    19098 E58 1 C14 H11 N O8 InChI=1S/C14H11NO8/c1-20-
    11-7-8(13(16)21-2)3-4-9(1
    1)23-14(17)10-5-6-12(22-1
    0)15(18)19/h3-7H,1-2H3;
    GPPPJBXPBOWUNP-UHFFFAOYSA-N    		 COc1cc(ccc1OC(=O)c2ccc(o2)[N+](=O)[O-])C
    (=O)OC; COC(=O)c1ccc(OC(=O)c2oc(cc2)[N+]
    ([O-])=O)c(OC)c1    		 (2-methoxy-4-methoxycarbonyl-phenyl) 5-nitrofuran-2-carboxylate
    19099 E59
    CHEMBL2010988
    ZINC000084614731    		 1 C13 H13 N3 O4 S2 InChI=1S/C13H13N3O4S2/c1-
    8-6-12(18)16-13(15-8)21-7
    -11(17)9-2-4-10(5-3-9)22(
    14,19)20/h2-6H,7H2,1H3,(H
    2,14,19,20)(H,15,16,18);
    UZGWPPSMIYIVBV-UHFFFAOYSA-N    		 CC1=CC(=O)NC(=N1)SCC(=O)c2ccc(cc2)[S](N)
    (=O)=O; CC1=CC(=O)NC(=N1)SCC(=O)c2ccc(cc
    2)S(=O)(=O)N; O=C2C=C(N=C(SCC(=O)c1ccc(c
    c1)S(=O)(=O)N)N2)C    		 4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
    19100 E5A 3 C30 H43 N3 O4 InChI=1S/C30H43N3O4/c1-21
    (2)25-12-8-11-24(16-25)19
    -31-20-28(34)27-18-23-10-
    9-13-26(17-23)37-15-7-5-6
    -14-29(35)33(4)22(3)30(36
    )32-27/h8-13,16-17,21-22,
    27-28,31,34H,5-7,14-15,18
    -20H2,1-4H3,(H,32,36)/t22
    -,27-,28+/m0/s1;
    FUURZWWGPRBEOS-QLCOJLISSA-N    		 CC1C(=O)NC(Cc2cccc(c2)OCCCCCC(=O)N1C)C(C
    NCc3cccc(c3)C(C)C)O; C[C@H]1C(=O)N[C@@H]
    (Cc2cccc(c2)OCCCCCC(=O)N1C)[C@@H](CNCc3c
    ccc(c3)C(C)C)O; C3(N(C(CCCCCOc1cc(ccc1)C
    C(C(CNCc2cc(ccc2)C(C)C)O)NC3=O)=O)C)C; C
    C(C)c1cccc(CNC[CH](O)[CH]2Cc3cccc(OCCCCC
    C(=O)N(C)[CH](C)C(=O)N2)c3)c1; CC(C)c1cc
    cc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCCC(=O
    )N(C)[C@@H](C)C(=O)N2)c3)c1    		 (10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione
    19101 E5B 2 C21 H28 N6 O2 InChI=1S/C21H28N6O2/c1-21
    (2,3)16-6-4-15(5-7-16)13-
    22-19-24-20-23-17(12-18(2
    8)27(20)25-19)14-26-8-10-
    29-11-9-26/h4-7,12H,8-11,
    13-14H2,1-3H3,(H2,22,23,2
    4,25);
    RPOXTKKWAOVEIJ-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)CNc2nc3n(n2)C(=O)C=C(N
    3)CN4CCOCC4; CC(C)(C)c1ccc(cc1)CNc1nc2NC
    (CN3CCOCC3)=CC(=O)n2n1; CC(C)(C)c1ccc(CN
    c2nn3C(=O)C=C(CN4CCOCC4)Nc3n2)cc1    		 (8R)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    19102 E5C 2 C17 H23 N O4 InChI=1S/C17H23NO4/c1-2-1
    1-4-3-5-18(9-11)10-14-7-1
    2-6-13(19)8-15(20)16(12)1
    7(21)22-14/h6,8,11,14,19-
    20H,2-5,7,9-10H2,1H3/t11-
    ,14+/m0/s1;
    PVQQYHLNENIZDV-SMDDNHRTSA-N    		 CC[C@H]1CCCN(C1)C[C@H]2Cc3cc(cc(c3C(=O)O
    2)O)O; CCC1CCCN(C1)CC2Cc3cc(cc(c3C(=O)O2
    )O)O; CC[CH]1CCCN(C1)C[CH]2Cc3cc(O)cc(O)
    c3C(=O)O2; CC[C@H]1CCCN(C1)C[C@H]2Cc3cc(
    O)cc(O)c3C(=O)O2    		 (3R)-3-[[(3S)-3-ethylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
    19103 E5D 3 C31 H45 N3 O3 InChI=1S/C31H45N3O3/c1-5-
    34-16-8-6-7-11-23(4)17-28
    (33-30(36)26-14-10-15-27(
    19-26)31(34)37)29(35)21-3
    2-20-24-12-9-13-25(18-24)
    22(2)3/h9-10,12-15,18-19,
    22-23,28-29,32,35H,5-8,11
    ,16-17,20-21H2,1-4H3,(H,3
    3,36)/t23-,28+,29-/m1/s1;
    MYMHIVTZLXPTIU-LDVROUIZSA-N    		 CCN1CCCCC[CH](C)C[CH](NC(=O)c2cccc(c2)C1
    =O)[CH](O)CNCc3cccc(c3)C(C)C; CCN1CCCCCC
    (CC(NC(=O)c2cccc(c2)C1=O)C(CNCc3cccc(c3)
    C(C)C)O)C; CCN1CCCCC[C@@H](C)C[C@H](NC(=
    O)c2cccc(c2)C1=O)[C@H](O)CNCc3cccc(c3)C(
    C)C; CCN1CCCCCC(C)CC(NC(c2cc(C1=O)ccc2)=
    O)C(CNCc3cc(ccc3)C(C)C)O; CCN1CCCCC[C@H]
    (C[C@H](NC(=O)c2cccc(c2)C1=O)[C@@H](CNCc
    3cccc(c3)C(C)C)O)C    		 (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione
    19104 E5E 13 C8 H12 N O3 InChI=1S/C8H11NO3/c9-4-8(
    12)5-1-2-6(10)7(11)3-5/h1
    -3,8,10-12H,4,9H2/p+1/t8-
    /m0/s1;
    SFLSHLFXELFNJZ-QMMMGPOBSA-O    		 c1cc(c(cc1C(C[NH3+])O)O)O; [NH3+]C[CH](O
    )c1ccc(O)c(O)c1; c1cc(c(cc1[C@H](C[NH3+]
    )O)O)O; [NH3+]C[C@H](O)c1ccc(O)c(O)c1    		 Noradrenaline
    19105 E5G
    ZINC000098208817    		 1 C11 H22 O7 InChI=1S/C11H22O7/c12-4-2
    -1-3-5-17-11-10(16)9(15)8
    (14)7(6-13)18-11/h7-16H,1
    -6H2/t7-,8-,9+,10-,11+/m1
    /s1;
    TUXAGTBBQDBLQC-NZFPMDFQSA-N    		 C(CCO)CCOC1C(C(C(C(O1)CO)O)O)O; C(CCO)CC
    O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)
    O)O)O; OCCCCCO[CH]1O[CH](CO)[CH](O)[CH](
    O)[CH]1O; OCCCCCO[C@H]1O[C@H](CO)[C@@H](
    O)[C@H](O)[C@H]1O; O(CCCCCO)C1OC(C(O)C(O
    )C1O)CO    		 5-hydroxypentyl alpha-D-glucopyranoside;
    5-hydroxypentyl alpha-D-glucoside;
    5-hydroxypentyl D-glucoside;
    5-hydroxypentyl glucoside
    19106 E5H
    CHEMBL4277357    		 2 C22 H28 N2 O2 InChI=1S/C22H28N2O2/c25-2
    2(23-14-7-17-24-15-5-2-6-
    16-24)18-26-21-12-10-20(1
    1-13-21)19-8-3-1-4-9-19/h
    1,3-4,8-13H,2,5-7,14-18H2
    ,(H,23,25);
    IYYRFRHVGUOBGU-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cc2)OCC(=O)NCCCN3CCCCC3;
    O=C(COc1ccc(cc1)c2ccccc2)NCCCN3CCCCC3    		 2-(4-phenylphenoxy)-~{N}-(3-piperidin-1-ylpropyl)ethanamide
    19107 E5I 2 C29 H38 N2 O6 InChI=1S/C29H38N2O6/c1-3-
    15-11-17-12-19-18-5-4-6-2
    3(35)30-10-9-21(33)27-28(
    36)26(29(37)31-27)20(32)8
    -7-16(18)13-22(34)25(19)2
    4(17)14(15)2/h4,6-8,14-19
    ,21,24-25,27,32-33H,3,5,9
    -13H2,1-2H3,(H,30,35)(H,3
    1,37)/b6-4-,8-7+,26-20-/t
    14-,15+,16+,17+,18-,19+,2
    1-,24+,25-,27-/m0/s1;
    GXFBXYRIFPTSTH-CDAWCUIISA-N    		 CC[C@@H]1C[C@@H]2C[C@@H]3[C@H]4C\C=C/C(=
    O)NCC[C@H](O)[C@@H]5NC(=O)\C(=C(O)\C=C\[
    C@@H]4CC(=O)[C@H]3[C@@H]2[C@H]1C)C5=O; C
    CC1CC2CC3C4CC=CC(=O)NCCC(C5C(=O)C(=C(C=C
    C4CC(=O)C3C2C1C)O)C(=O)N5)O; CC[C@@H]1C[
    C@@H]2C[C@@H]3[C@H]4C/C=C\C(=O)NCC[C@@H]
    ([C@H]5C(=O)/C(=C(\C=C\[C@@H]4CC(=O)[C@H
    ]3[C@@H]2[C@H]1C)/O)/C(=O)N5)O; CC[CH]1C
    [CH]2C[CH]3[CH]4CC=CC(=O)NCC[CH](O)[CH]5
    NC(=O)C(=C(O)C=C[CH]4CC(=O)[CH]3[CH]2[CH
    ]1C)C5=O    		 (1Z,3E,5S,8R,9S,10S,11R,13R,15R,16S,18Z,24S,25S)-11-ethyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-7,20,27,28-tetraone;
    10-Epi-maltophilin
    19108 E5J
    CHEMBL3397300
    ZINC000089630357    		 2 C26 H34 Cl N6 O2 P InChI=1S/C26H34ClN6O2P/c1
    -32(2)18-12-14-33(15-13-1
    8)19-10-11-21(23(16-19)35
    -3)30-26-28-17-20(27)25(3
    1-26)29-22-8-6-7-9-24(22)
    36(4,5)34/h6-11,16-18H,12
    -15H2,1-5H3,(H2,28,29,30,
    31);
    OVDSPTSBIQCAIN-UHFFFAOYSA-N    		 COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[P](C)(C
    )=O)n2)N4CCC(CC4)N(C)C; C1N(CCC(N(C)C)C1
    )c2ccc(c(c2)OC)Nc4nc(Nc3c(P(C)(=O)C)cccc
    3)c(Cl)cn4; CN(C)C1CCN(CC1)c2ccc(c(c2)OC
    )Nc3ncc(c(n3)Nc4ccccc4P(=O)(C)C)Cl    		 5-chloro-N~2~-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N~4~-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine
    19109 E5K
    CHEMBL4284619    		 2 C26 H35 N3 O3 InChI=1S/C26H35N3O3/c1-3-
    27-16-18-28(19-17-27)23-1
    2-14-29(15-13-23)26(30)20
    -32-25-10-6-22(7-11-25)21
    -4-8-24(31-2)9-5-21/h4-11
    ,23H,3,12-20H2,1-2H3;
    HQHBRBVCWLKIRI-UHFFFAOYSA-N    		 CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c
    4ccc(OC)cc4; CCN1CCN(CC1)C2CCN(CC2)C(=O)
    COc3ccc(cc3)c4ccc(cc4)OC    		 1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone
    19110 E5L
    CHEMBL22373
    ZINC000008022586    		 2 C23 H39 N O4 InChI=1S/C23H39NO4/c1-7-8
    -9-10-11-12-13-14-15-23(2
    ,3)22(25)24-21-19(27-5)16
    -18(26-4)17-20(21)28-6/h1
    6-17H,7-15H2,1-6H3,(H,24,
    25);
    WAFNZAURAWBNDZ-UHFFFAOYSA-N    		 CCCCCCCCCCC(C)(C)C(=O)Nc1c(cc(cc1OC)OC)O
    C; CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)c
    c1OC    		 2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide
    19111 E5M 2 C15 H15 F2 N5 O2 InChI=1S/C15H15F2N5O2/c1-
    7-14(24)22(3)11-6-18-15(2
    0-13(11)21(7)2)19-8-4-9(1
    6)12(23)10(17)5-8/h4-7,23
    H,1-3H3,(H,18,19,20)/t7-/
    m0/s1;
    GSJOYFAUMSHIJL-ZETCQYMHSA-N    		 C[CH]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(
    C)C1=O; C[C@@H]1N(C)c2nc(Nc3cc(F)c(O)c(F
    )c3)ncc2N(C)C1=O; C[C@H]1C(=O)N(c2cnc(nc
    2N1C)Nc3cc(c(c(c3)F)O)F)C; c23cnc(Nc1cc(
    F)c(c(c1)F)O)nc2N(C(C(N3C)=O)C)C; CC1C(=
    O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)C    		 (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one
    19112 E5N
    ZINC000000388194    		 2 C6 H10 O4 InChI=1S/C6H10O4/c1-4(6(9
    )10)2-3-5(7)8/h4H,2-3H2,1
    H3,(H,7,8)(H,9,10)/t4-/m1
    /s1;
    AQYCMVICBNBXNA-SCSAIBSYSA-N    		 C[CH](CCC(O)=O)C(O)=O; C[C@H](CCC(O)=O)C
    (O)=O; C[C@H](CCC(=O)O)C(=O)O; CC(CCC(=O
    )O)C(=O)O    		 (2~{R})-2-methylpentanedioic acid
    19113 E5O 1 C11 H16 Br Cu N5 S InChI=1S/C11H17N5S.BrH.Cu
    /c1-5-9-10(13-7-6-12-9)8(
    2)14-15-11(17)16(3)4;;/h6
    -7H,5H2,1-4H3,(H,15,17);1
    H;/q;;+2/p-2/b14-8+;;;
    NRJWSXGYYTZDRJ-JPMXUBAOSA-L    		 CCc1ncc[n+]2c1C(=[N+]3N=C(S[Cu@@--]23Br)
    N(C)C)C; CCc1c2[n+](ccn1)[Cu-2]3([N+](=C
    2C)N=C(S3)N(C)C)Br; CCc1ncc[n+]2c1C(=[N+
    ]3N=C(S[Cu--]23Br)N(C)C)C    		 2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4},5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),4,6,9,11-pentaen-4-amine
    19114 E5P 3 C40 H50 N4 O4 InChI=1S/C40H50N4O4/c1-27
    (2)32-16-11-13-30(21-32)2
    5-41-26-37(45)36-20-28(3)
    12-7-6-10-18-44(29(4)31-1
    4-8-5-9-15-31)40(47)35-23
    -33(38(46)43-36)22-34(24-
    35)39-42-17-19-48-39/h5,8
    -9,11,13-17,19,21-24,27-2
    9,36-37,41,45H,6-7,10,12,
    18,20,25-26H2,1-4H3,(H,43
    ,46)/t28-,29-,36+,37-/m1/
    s1;
    WTVYZBOJEASHJM-PMKGPLEQSA-N    		 C3(CC(CCCCCN(C(=O)c1cc(cc(c1)c2ncco2)C(N
    3)=O)C(C)c4ccccc4)C)C(CNCc5cc(ccc5)C(C)C
    )O; C[CH]1CCCCCN([CH](C)c2ccccc2)C(=O)c3
    cc(cc(c3)c4occn4)C(=O)N[CH](C1)[CH](O)CN
    Cc5cccc(c5)C(C)C; CC1CCCCCN(C(=O)c2cc(cc
    (c2)C(=O)NC(C1)C(CNCc3cccc(c3)C(C)C)O)c4
    ncco4)C(C)c5ccccc5; C[C@@H]1CCCCCN(C(=O)
    c2cc(cc(c2)C(=O)N[C@@H](C1)[C@@H](CNCc3c
    ccc(c3)C(C)C)O)c4ncco4)[C@H](C)c5ccccc5;
    C[C@@H]1CCCCCN([C@H](C)c2ccccc2)C(=O)c3
    cc(cc(c3)c4occn4)C(=O)N[C@@H](C1)[C@H](O
    )CNCc5cccc(c5)C(C)C    		 (9R,11S)-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione
    19115 E5Q 2 C17 H16 N2 O3 InChI=1S/C17H16N2O3/c1-10
    -16(11(2)22-19-10)13-6-14
    (8-15(20)7-13)17(21)12-4-
    3-5-18-9-12/h3-9,17,20-21
    H,1-2H3/t17-/m0/s1;
    RFDVEAHRRMEOHK-KRWDZBQOSA-N    		 Cc1onc(C)c1c2cc(O)cc(c2)[C@@H](O)c3cccnc
    3; Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)c3cccn
    c3; Cc1c(c(on1)C)c2cc(cc(c2)O)[C@H](c3cc
    cnc3)O; Cc1c(c(on1)C)c2cc(cc(c2)O)C(c3cc
    cnc3)O    		 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol
    19116 E5R 2 C16 H21 N O4 InChI=1S/C16H21NO4/c1-10-
    3-2-4-17(8-10)9-13-6-11-5
    -12(18)7-14(19)15(11)16(2
    0)21-13/h5,7,10,13,18-19H
    ,2-4,6,8-9H2,1H3/t10-,13-
    /m1/s1;
    ZNIKUZOBPQNYBK-ZWNOBZJWSA-N    		 C[C@@H]1CCCN(C1)C[C@H]2Cc3cc(cc(c3C(=O)O
    2)O)O; CC1CCCN(C1)CC2Cc3cc(cc(c3C(=O)O2)
    O)O; C[C@@H]1CCCN(C1)C[C@H]2Cc3cc(O)cc(O
    )c3C(=O)O2; C[CH]1CCCN(C1)C[CH]2Cc3cc(O)
    cc(O)c3C(=O)O2    		 (3R)-3-[[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
    19117 E5S
    CHEMBL258717
    ZINC000029055810    		 10 C26 H31 N3 O3 InChI=1S/C26H31N3O3/c1-32
    -24-17-29(16-23(24)30)25-
    8-7-20(22(27-25)15-19-5-3
    -2-4-6-19)9-12-26(31)18-2
    8-13-10-21(26)11-14-28/h2
    -8,21,23-24,30-31H,10-11,
    13-18H2,1H3/t23-,24+,26-/
    m1/s1;
    NDEOTZXSBKCQLS-RMTZWNOUSA-N    		 CO[CH]1CN(C[CH]1O)c2ccc(C#C[C]3(O)CN4CCC
    3CC4)c(Cc5ccccc5)n2; CO[C@H]1CN(C[C@H]1O
    )c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc5ccccc
    5)n2; OC5(C#Cc1ccc(nc1Cc2ccccc2)N3CC(O)C
    (OC)C3)C4CCN(CC4)C5; COC1CN(CC1O)c2ccc(c
    (n2)Cc3ccccc3)C#CC4(CN5CCC4CC5)O; CO[C@H
    ]1CN(C[C@H]1O)c2ccc(c(n2)Cc3ccccc3)C#C[C
    @]4(CN5CCC4CC5)O    		 (3R)-3-({2-benzyl-6-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyridin-3-yl}ethynyl)-1-azabicyclo[2.2.2]octan-3-ol
    19118 E5T 1 C15 H17 N O3 InChI=1S/C15H17NO3/c1-8-1
    4(9(2)19-16-8)11-5-12(7-1
    3(17)6-11)15(18)10-3-4-10
    /h5-7,10,15,17-18H,3-4H2,
    1-2H3/t15-/m1/s1;
    USPBPHTUVMOACY-OAHLLOKOSA-N    		 Cc1onc(C)c1c2cc(O)cc(c2)[C@H](O)C3CC3; C
    c1c(c(on1)C)c2cc(cc(c2)O)C(C3CC3)O; Cc1o
    nc(C)c1c2cc(O)cc(c2)[CH](O)C3CC3; Cc1c(c
    (on1)C)c2cc(cc(c2)O)[C@@H](C3CC3)O    		 3-[(~{R})-cyclopropyl(oxidanyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol
    19119 E5U 4 C4 H6 O5 InChI=1S/C4H6O5/c1-9-2(3(
    5)6)4(7)8/h2H,1H3,(H,5,6)
    (H,7,8);
    VLDSMCHWNWDAKQ-UHFFFAOYSA-N    		 COC(C(O)=O)C(O)=O; COC(C(=O)O)C(=O)O 2-methoxypropanedioic acid
    19120 E5V 3 C28 H39 N3 O6 InChI=1S/C28H39N3O6/c1-34
    -16-20-10-21-14-22(11-20)
    29-8-3-4-9-36-23-7-5-6-19
    (12-23)13-25(31-28(21)33)
    27(32)26-18-37-24(15-30-2
    6)17-35-2/h5-7,10-12,14,2
    4-27,29-30,32H,3-4,8-9,13
    ,15-18H2,1-2H3,(H,31,33)/
    t24-,25+,26-,27+/m1/s1;
    ZMVXRCDFLHBKCX-RAVGUYNFSA-N    		 COCc1cc2cc(c1)NCCCCOc3cccc(c3)CC(NC2=O)C
    (C4COC(CN4)COC)O; COC[CH]1CN[CH](CO1)[CH
    ](O)[CH]2Cc3cccc(OCCCCNc4cc(COC)cc(c4)C(
    =O)N2)c3; COCC4OCC(C(C2Cc3cccc(OCCCCNc1c
    c(COC)cc(c1)C(N2)=O)c3)O)NC4; COC[C@H]1C
    N[C@H](CO1)[C@@H](O)[C@@H]2Cc3cccc(OCCCC
    Nc4cc(COC)cc(c4)C(=O)N2)c3; COCc1cc2cc(c
    1)NCCCCOc3cccc(c3)C[C@H](NC2=O)[C@@H]([C
    @H]4CO[C@H](CN4)COC)O    		 (4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
    19121 E5W
    CHEMBL4128951    		 1 C17 H20 F2 N2 O2 InChI=1S/C17H20F2N2O2/c1-
    11-16(12(2)23-20-11)14-7-
    13(8-15(22)9-14)10-21-5-3
    -17(18,19)4-6-21/h7-9,22H
    ,3-6,10H2,1-2H3;
    ASWANVCVFDVNLN-UHFFFAOYSA-N    		 Cc1onc(C)c1c2cc(O)cc(CN3CCC(F)(F)CC3)c2;
    Cc1c(c(on1)C)c2cc(cc(c2)O)CN3CCC(CC3)(F
    )F    		 3-[[4,4-bis(fluoranyl)piperidin-1-yl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol
    19122 E5X
    CHEMBL4636837
    ZINC000000135484    		 2 C8 H8 O3 InChI=1S/C8H8O3/c9-5-6-1-
    3-7(4-2-6)8(10)11/h1-4,9H
    ,5H2,(H,10,11);
    WWYFPDXEIFBNKE-UHFFFAOYSA-N    		 OCc1ccc(cc1)C(O)=O; c1cc(ccc1CO)C(=O)O 4-(hydroxymethyl)benzoic acid
    19123 E5Y 3 C25 H45 N5 O4 InChI=1S/C25H45N5O4/c1-5-
    10-20-14-21(29-28-20)15-2
    6-16-23(31)22-13-18(2)11-
    8-6-7-9-12-34-17-24(32)30
    (4)19(3)25(33)27-22/h14,1
    8-19,22-23,26,31H,5-13,15
    -17H2,1-4H3,(H,27,33)(H,2
    8,29)/t18-,19+,22+,23-/m1
    /s1;
    NLWPKRWRLRUIHJ-CQIJRDABSA-N    		 c2(CNCC(C1CC(CCCCCCOCC(=O)N(C(C(N1)=O)C)
    C)C)O)cc(CCC)nn2; CCCc1cc(n[nH]1)CNCC(C2
    CC(CCCCCCOCC(=O)N(C(C(=O)N2)C)C)C)O; CCC
    c1cc(n[nH]1)CNC[C@H]([C@@H]2C[C@@H](CCCC
    CCOCC(=O)N([C@H](C(=O)N2)C)C)C)O; CCCc1[
    nH]nc(CNC[CH](O)[CH]2C[CH](C)CCCCCCOCC(=
    O)N(C)[CH](C)C(=O)N2)c1; CCCc1[nH]nc(CNC
    [C@@H](O)[C@@H]2C[C@H](C)CCCCCCOCC(=O)N(
    C)[C@@H](C)C(=O)N2)c1    		 (5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione
    19124 E5Z 1 C15 H17 N5 O4 S InChI=1S/C15H17N5O4S/c16-
    25(23,24)13-3-1-11(2-4-13
    )15(22)19-8-6-14(21)18-7-
    5-12-9-17-10-20-12/h1-4,7
    ,9-10H,5-6,8H2,(H,17,20)(
    H,19,22)(H2,16,23,24)/b18
    -7+;
    LTYZHWDSZIFGNF-CNHKJKLMSA-N    		 c1cc(ccc1C(=O)NCCC(=O)/N=C/Cc2cnc[nH]2)S
    (=O)(=O)N; N[S](=O)(=O)c1ccc(cc1)C(=O)NC
    CC(=O)N=CCc2[nH]cnc2; c1cc(ccc1C(=O)NCCC
    (=O)N=CCc2cnc[nH]2)S(=O)(=O)N    		 ~{N}-[3-[(~{E})-2-(1~{H}-imidazol-5-yl)ethylideneamino]-3-oxidanylidene-propyl]-4-sulfamoyl-benzamide
    19125 E60
    CHEMBL224633
    ZINC000003875936    		 1 C3 H3 N O S2 InChI=1S/C3H3NOS2/c5-2-1-
    7-3(6)4-2/h1H2,(H,4,5,6);
    KIWUVOGUEXMXSV-UHFFFAOYSA-N    		 C1C(=O)NC(=S)S1; O=C1CSC(=S)N1 2-sulfanylidene-1,3-thiazolidin-4-one
    19126 E61 3 C31 H47 N3 O4 InChI=1S/C31H47N3O4/c1-22
    (2)26-9-7-8-24(15-26)19-3
    2-20-30(35)29-14-23(3)10-
    13-38-12-6-5-11-33-28-17-
    25(21-37-4)16-27(18-28)31
    (36)34-29/h7-9,15-18,22-2
    3,29-30,32-33,35H,5-6,10-
    14,19-21H2,1-4H3,(H,34,36
    )/t23-,29+,30-/m1/s1;
    IFMINNXVEWATNC-GOQOSDJISA-N    		 CC1CCOCCCCNc2cc(cc(c2)C(=O)NC(C1)C(CNCc3
    cccc(c3)C(C)C)O)COC; C2(CC(CCOCCCCNc1cc(
    cc(c1)COC)C(N2)=O)C)C(CNCc3cc(ccc3)C(C)C
    )O; C[C@@H]1CCOCCCCNc2cc(cc(c2)C(=O)N[C@
    @H](C1)[C@@H](CNCc3cccc(c3)C(C)C)O)COC;
    COCc1cc2NCCCCOCC[CH](C)C[CH](NC(=O)c(c1)
    c2)[CH](O)CNCc3cccc(c3)C(C)C; COCc1cc2NC
    CCCOCC[C@@H](C)C[C@H](NC(=O)c(c1)c2)[C@H
    ](O)CNCc3cccc(c3)C(C)C    		 (10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one
    19127 E62 1 C20 H27 N O6 InChI=1S/C20H27NO6/c1-11-
    7-8-16(23)19(25)15(22)6-4
    -5-13-9-14(21-3)10-17(24)
    18(13)20(26)27-12(11)2/h4
    -5,9-12,15,19,21-22,24-25
    H,6-8H2,1-3H3/b5-4+/t11-,
    12+,15+,19+/m1/s1;
    OGTAOVBFMGEJTQ-FSYYGYTQSA-N    		 CNc1cc(O)c2C(=O)O[CH](C)[CH](C)CCC(=O)[C
    H](O)[CH](O)CC=Cc2c1; CC1CCC(=O)C(C(CC=C
    c2cc(cc(c2C(=O)OC1C)O)NC)O)O; C[C@@H]1CC
    C(=O)[C@H]([C@H](C/C=C/c2cc(cc(c2C(=O)O[
    C@H]1C)O)NC)O)O; CNc1cc(O)c2C(=O)O[C@@H]
    (C)[C@H](C)CCC(=O)[C@@H](O)[C@@H](O)C\C=
    C\c2c1; CC1C(OC(c2c(C=CCC(C(C(CC1)=O)O)O
    )cc(NC)cc2O)=O)C    		 (3S,4R,8S,9S,11E)-8,9,16-trihydroxy-3,4-dimethyl-14-(methylamino)-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
    19128 E63
    ZINC000071788650    		 1 C23 H21 N9 O InChI=1S/C23H21N9O/c33-22
    -16-9-8-15(10-18(16)30-32
    -22)26-23-24-12-19(25-14-
    4-2-1-3-5-14)21(28-23)27-
    20-11-17(29-31-20)13-6-7-
    13/h1-5,8-13,25H,6-7H2,(H
    2,30,32,33)(H3,24,26,27,2
    8,29,31);
    IDHDCLHNVFXALQ-UHFFFAOYSA-N    		 c1ccc(cc1)Nc2cnc(nc2Nc3cc(n[nH]3)C4CC4)N
    c5ccc6c(c5)NNC6=O; O=C2c1ccc(cc1NN2)Nc6n
    c(Nc3cc(nn3)C4CC4)c(Nc5ccccc5)cn6; O=C1N
    Nc2cc(Nc3ncc(Nc4ccccc4)c(Nc5[nH]nc(c5)C6
    CC6)n3)ccc12    		 6-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-5-(phenylamino)pyrimidin-2-yl}amino)-1,2-dihydro-3H-indazol-3-one
    19129 E64
    DB04276    		 57 C15 H30 N5 O5 InChI=1S/C15H29N5O5/c1-9(
    2)7-10(20-14(25)11(21)8-1
    2(22)23)13(24)18-5-3-4-6-
    19-15(16)17/h9-11,21H,3-8
    H2,1-2H3,(H,18,24)(H,20,2
    5)(H,22,23)(H4,16,17,19)/
    p+1/t10-,11-/m0/s1;
    QPQNJAXBPHVASB-QWRGUYRKSA-O    		 CC(C)C[C@@H](C(=O)NCCCCNC(=[NH2+])N)NC(=
    O)[C@H](CC(=O)O)O; CC(C)CC(C(=O)NCCCCNC(
    =[NH2+])N)NC(=O)C(CC(=O)O)O; CC(C)C[C@H]
    (NC(=O)[C@@H](O)CC(O)=O)C(=O)NCCCCNC(N)=
    [NH2+]; CC(C)C[CH](NC(=O)[CH](O)CC(O)=O)
    C(=O)NCCCCNC(N)=[NH2+]; O=C(O)CC(O)C(=O)
    NC(C(=O)NCCCCNC(=[NH2+])\N)CC(C)C    		 N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE
    19130 E65
    CHEMBL2010998
    ZINC000084616161    		 1 C14 H15 N3 O3 S2 InChI=1S/C14H15N3O3S2/c1-
    9-7-10(2)17-14(16-9)21-8-
    13(18)11-3-5-12(6-4-11)22
    (15,19)20/h3-7H,8H2,1-2H3
    ,(H2,15,19,20);
    HSMLEDGQPDVPFW-UHFFFAOYSA-N    		 Cc1cc(C)nc(SCC(=O)c2ccc(cc2)[S](N)(=O)=O
    )n1; Cc1cc(nc(n1)SCC(=O)c2ccc(cc2)S(=O)(
    =O)N)C; O=S(=O)(N)c2ccc(C(=O)CSc1nc(cc(n
    1)C)C)cc2    		 4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
    19131 E66 2 C23 H33 N7 O InChI=1S/C23H33N7O/c1-23(
    2,3)18-8-6-17(7-9-18)15-2
    4-21-26-22-25-19(16-29-10
    -12-31-13-11-29)14-20(28(
    4)5)30(22)27-21/h6-9,14H,
    10-13,15-16H2,1-5H3,(H,24
    ,27);
    RFOXHOSYULBELK-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)CNc2nc3nc(cc(n3n2)N(C)
    C)CN4CCOCC4; CC(C)(C)c1ccc(cc1)CNc1nc2nc
    (CN3CCOCC3)cc(N(C)C)n2n1; CN(C)c1cc(CN2C
    COCC2)nc3nc(NCc4ccc(cc4)C(C)(C)C)nn13    		 (8S)-N~2~-[(4-tert-butylphenyl)methyl]-N~7~,N~7~-dimethyl-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
    19132 E67
    ZINC000058633450    		 5 C31 H47 N7 O2 InChI=1S/C31H47N7O2/c1-37
    (2)17-10-16-33-31-35-27-2
    2-29(40-20-9-5-8-15-32)28
    (39-3)21-26(27)30(36-31)3
    4-25-13-18-38(19-14-25)23
    -24-11-6-4-7-12-24/h4,6-7
    ,11-12,21-22,25H,5,8-10,1
    3-20,23,32H2,1-3H3,(H2,33
    ,34,35,36);
    KJNBMUDJPFXUTG-UHFFFAOYSA-N    		 COc1cc2c(NC3CCN(CC3)Cc4ccccc4)nc(NCCCN(C
    )C)nc2cc1OCCCCCN; O(c4cc1c(nc(nc1NC3CCN(
    Cc2ccccc2)CC3)NCCCN(C)C)cc4OCCCCCN)C; CN
    (C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc4c
    cccc4)OC)OCCCCCN    		 7-[(5-aminopentyl)oxy]-N~4~-(1-benzylpiperidin-4-yl)-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine
    19133 E68 1 C14 H17 N5 O4 S InChI=1S/C14H17N5O4S/c15-
    24(22,23)12-3-1-10(2-4-12
    )14(21)18-8-13(20)17-6-5-
    11-7-16-9-19-11/h1-4,7,9H
    ,5-6,8H2,(H,16,19)(H,17,2
    0)(H,18,21)(H2,15,22,23);
    JXAVAPDFALAUKN-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)NCC(=O)NCCc2c[nH]cn2)S(=O)
    (=O)N; N[S](=O)(=O)c1ccc(cc1)C(=O)NCC(=O
    )NCCc2c[nH]cn2    		 ~{N}-[2-[2-(1~{H}-imidazol-4-yl)ethylamino]-2-oxidanylidene-ethyl]-4-sulfamoyl-benzamide
    19134 E69
    ZINC000263621181    		 3 C26 H49 N11 O6 InChI=1S/C26H49N11O6/c1-1
    5(2)13-17(22(41)32-9-3-4-
    10-33-25(28)29)36-23(42)1
    9(38)14-20(39)35-16(7-5-1
    1-34-26(30)31)24(43)37-12
    -6-8-18(37)21(27)40/h15-1
    9,38H,3-14H2,1-2H3,(H2,27
    ,40)(H,32,41)(H,35,39)(H,
    36,42)(H4,28,29,33)(H4,30
    ,31,34)/t16-,17+,18-,19-/
    m0/s1;
    WPRWGQXJPOBGDO-RDGPPVDQSA-N    		 [H]/N=C(/N)\NCCCCNC(=O)[C@@H](CC(C)C)NC(
    =O)[C@H](CC(=O)N[C@@H](CCCN/C(=N\[H])/N)
    C(=O)N1CCC[C@H]1C(=O)N)O; CC(C)C[C@@H](N
    C(=O)[C@@H](O)CC(=O)N[C@@H](CCCNC(N)=N)C
    (=O)N1CCC[C@H]1C(N)=O)C(=O)NCCCCNC(N)=N;
    CC(C)CC(C(=O)NCCCCNC(=N)N)NC(=O)C(CC(=O
    )NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)N)O; CC(
    C)C[CH](NC(=O)[CH](O)CC(=O)N[CH](CCCNC(N
    )=N)C(=O)N1CCC[CH]1C(N)=O)C(=O)NCCCCNC(N
    )=N; O=C(N)C1N(C(=O)C(NC(=O)CC(O)C(=O)NC
    (C(=O)NCCCCNC(=[N@H])N)CC(C)C)CCCNC(=[N@
    H])N)CCC1    		 N~2~-[(3S)-4-({(2R)-1-[(4-carbamimidamidobutyl)amino]-4-methyl-1-oxopentan-2-yl}amino)-3-hydroxy-4-oxobutanoyl]-L-arginyl-L-prolinamide
    19135 E6A
    ZINC000263620842    		 12 C20 H13 Br O5 InChI=1S/C20H13BrO5/c21-1
    5-13(16(22)9-5-1-3-7-11(9
    )18(15)24)14-17(23)10-6-2
    -4-8-12(10)19(25)20(14)26
    /h1-8,13-15,20,26H/t13-,1
    4+,15+,20-/m1/s1;
    OKRIVCINKCLENI-OHNQJVKOSA-N    		 c1ccc2c(c1)C(=O)C(C(C2=O)O)C3C(C(=O)c4cc
    ccc4C3=O)Br; c1ccc2c(c1)C(=O)[C@@H]([C@H
    ](C2=O)O)[C@@H]3[C@@H](C(=O)c4ccccc4C3=O
    )Br; O[CH]1[CH]([CH]2[CH](Br)C(=O)c3cccc
    c3C2=O)C(=O)c4ccccc4C1=O; O[C@@H]1[C@@H]
    ([C@@H]2[C@H](Br)C(=O)c3ccccc3C2=O)C(=O)
    c4ccccc4C1=O    		 (2~{R},3~{R})-2-[(2~{S},3~{S})-3-bromanyl-1,4-bis(oxidanylidene)-2,3-dihydronaphthalen-2-yl]-3-oxidanyl-2,3-dihydronaphthalene-1,4-dione
    19136 E6B 1 C12 H14 N4 O3 S InChI=1S/C12H14N4O3S/c13-
    20(18,19)11-3-1-9(2-4-11)
    12(17)15-6-5-10-7-14-8-16
    -10/h1-4,7-8H,5-6H2,(H,14
    ,16)(H,15,17)(H2,13,18,19
    );
    ZXCVQCNIEYRZRX-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(cc1)C(=O)NCCc2c[nH]cn2
    ; c1cc(ccc1C(=O)NCCc2c[nH]cn2)S(=O)(=O)N    		 ~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-4-sulfamoyl-benzamide
    19137 E6C
    DB04126
    ZINC000003874327    		 3 C15 H28 N2 O5 InChI=1S/C15H28N2O5/c1-9(
    2)5-6-16-14(21)11(7-10(3)
    4)17-15(22)12(18)8-13(19)
    20/h9-12,18H,5-8H2,1-4H3,
    (H,16,21)(H,17,22)(H,19,2
    0)/t11-,12-/m0/s1;
    KBIWEWPGBHKYML-RYUDHWBXSA-N    		 O=C(O)CC(O)C(=O)NC(C(=O)NCCC(C)C)CC(C)C;
    CC(C)CCNC(=O)[CH](CC(C)C)NC(=O)[CH](O)C
    C(O)=O; CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)
    [C@@H](O)CC(O)=O; CC(C)CCNC(=O)C(CC(C)C)
    NC(=O)C(CC(=O)O)O; CC(C)CCNC(=O)[C@H](CC
    (C)C)NC(=O)[C@H](CC(=O)O)O    		 N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-2-METHYL-BUTANE
    19138 E6D
    ZINC000584905547    		 7 C17 H32 N2 O5 InChI=1S/C17H32N2O5/c1-6-
    24-15(21)10-14(20)17(23)1
    9-13(9-12(4)5)16(22)18-8-
    7-11(2)3/h11-14,20H,6-10H
    2,1-5H3,(H,18,22)(H,19,23
    )/t13-,14-/m0/s1;
    FGRTVYZNNRCSAS-KBPBESRZSA-N    		 CCOC(=O)CC(C(=O)NC(CC(C)C)C(=O)NCCC(C)C)
    O; CCOC(=O)C[CH](O)C(=O)N[CH](CC(C)C)C(=
    O)NCCC(C)C; CCOC(=O)C[C@@H](C(=O)N[C@@H]
    (CC(C)C)C(=O)NCCC(C)C)O; CCOC(=O)C[C@H](
    O)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C; CC(
    C)CCNC(=O)C(CC(C)C)NC(=O)C(O)CC(=O)OCC    		 ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate
    19139 E6E 4 C34 H35 N5 O4 S InChI=1S/C34H35N5O4S/c1-4
    1-28-10-6-3-7-23(28)20-43
    -30-19-22(11-12-29(30)42-
    2)31-25-8-4-5-9-26(25)34(
    40)39(37-31)24-13-16-38(1
    7-14-24)33-32-27(15-18-44
    -32)35-21-36-33/h3-7,10-1
    2,15,18-19,21,24-26H,8-9,
    13-14,16-17,20H2,1-2H3/t2
    5-,26-/m1/s1;
    FPUMGIJNOYNQAE-CLJLJLNGSA-N    		 COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)
    c5ncnc6ccsc56)C(=O)[C@@H]7CC=CC[C@@H]37;
    COc1ccccc1COc2cc(ccc2OC)C3=NN(C(=O)[C@H
    ]4[C@H]3CC=CC4)C5CCN(CC5)c6c7c(ccs7)ncn6
    ; COc1ccccc1COc2cc(ccc2OC)C3=NN(C(=O)C4C
    3CC=CC4)C5CCN(CC5)c6c7c(ccs7)ncn6; COc1c
    cccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ncn
    c6ccsc56)C(=O)[CH]7CC=CC[CH]37    		 4-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-2-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one
    19140 E6F
    ZINC000004202335    		 0 C7 H13 N O2 InChI=1S/C7H13NO2/c8-6-4-
    2-1-3-5(6)7(9)10/h5-6H,1-
    4,8H2,(H,9,10)/t5-,6-/m0/
    s1;
    USQHEVWOPJDAAX-WDSKDSINSA-N    		 C1CC[C@@H]([C@H](C1)C(=O)O)N; N[C@H]1CCC
    C[C@@H]1C(O)=O; C1CCC(C(C1)C(=O)O)N; N[C
    H]1CCCC[CH]1C(O)=O    		 (1~{S},2~{S})-2-azanylcyclohexane-1-carboxylic acid
    19141 E6G 0 C12 H18 N5 O8 P InChI=1S/C12H18N5O8P/c1-2
    -23-10-6-9(15-12(13)16-10
    )17(4-14-6)11-8(19)7(18)5
    (25-11)3-24-26(20,21)22/h
    4-5,7-8,11,18-19H,2-3H2,1
    H3,(H2,13,15,16)(H2,20,21
    ,22)/t5-,7-,8-,11-/m1/s1;
    RHIXSZLQUNNOLA-IOSLPCCCSA-N    		 CCOc1nc(N)nc2n(cnc12)[CH]3O[CH](CO[P](O)
    (O)=O)[CH](O)[CH]3O; CCOc1c2c(nc(n1)N)n(
    cn2)C3C(C(C(O3)COP(=O)(O)O)O)O; CCOc1nc(
    N)nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O
    )[C@@H](O)[C@H]3O; CCOc1c2c(nc(n1)N)n(cn
    2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O
    )O)O)O    		 6-ethyl, guanosine-5'-monophosphate
    19142 E6H 2 C8 H8 O Se InChI=1S/C8H8OSe/c1-6-3-2
    -4-7(5-6)8(9)10/h2-5H,1H3
    ,(H,9,10);
    QQDFHUJSCFSCKL-UHFFFAOYSA-N    		 Cc1cccc(c1)C(=O)[SeH]; Cc1cccc(c1)C([SeH
    ])=O    		 3-methylbenzoselenoate
    19143 E6I 1 C7 H6 Br N O5 InChI=1S/C7H6BrNO5/c1-2-1
    3-7(10)5-3-4(8)6(14-5)9(1
    1)12/h3H,2H2,1H3;
    ISDYKCYQNXYVMQ-UHFFFAOYSA-N    		 CCOC(=O)c1cc(c(o1)[N+](=O)[O-])Br; CCOC(
    =O)c1oc(c(Br)c1)[N+]([O-])=O    		 ethyl 4-bromanyl-5-nitro-furan-2-carboxylate
    19144 E6J 3 C33 H42 N2 O5 InChI=1S/C33H42N2O5/c1-23
    (2)27-10-6-9-25(14-27)20-
    34-21-32(36)31-18-24-8-7-
    11-29(16-24)39-12-4-5-13-
    40-30-17-26(22-38-3)15-28
    (19-30)33(37)35-31/h6-11,
    14-17,19,23,31-32,34,36H,
    4-5,12-13,18,20-22H2,1-3H
    3,(H,35,37)/t31-,32+/m0/s
    1;
    NGMBHSPURAEOBG-AJQTZOPKSA-N    		 CC(C)c1cccc(c1)CNC[C@H]([C@@H]2Cc3cccc(c
    3)OCCCCOc4cc(cc(c4)C(=O)N2)COC)O; C2(Cc3
    cc(OCCCCOc1cc(cc(c1)COC)C(N2)=O)ccc3)C(C
    NCc4cc(ccc4)C(C)C)O; COCc1cc2OCCCCOc3ccc
    c(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNCc4cccc
    (c4)C(C)C)c3; CC(C)c1cccc(c1)CNCC(C2Cc3c
    ccc(c3)OCCCCOc4cc(cc(c4)C(=O)N2)COC)O; C
    OCc1cc2OCCCCOc3cccc(C[CH](NC(=O)c(c1)c2)
    [CH](O)CNCc4cccc(c4)C(C)C)c3    		 (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
    19145 E6K
    CHEMBL5188932    		 4 C19 H17 N O8 S InChI=1S/C19H17NO8S/c21-1
    4(22)7-3-4-8-20-29(27,28)
    13-9-12-15(19(26)18(13)25
    )17(24)11-6-2-1-5-10(11)1
    6(12)23/h1-2,5-6,9,20,25-
    26H,3-4,7-8H2,(H,21,22);
    QKSBODUPEIWERR-UHFFFAOYSA-N    		 O=C(O)CCCCNS(=O)(=O)c1cc2C(=O)c3ccccc3C(
    =O)c2c(O)c1O; OC(=O)CCCCN[S](=O)(=O)c1cc
    2C(=O)c3ccccc3C(=O)c2c(O)c1O; c1ccc2c(c1
    )C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)NCCCC
    C(=O)O    		 5-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)amino]pentanoic acid
    19146 E6L
    CHEMBL1963681
    DB06237
    ZINC000011677857    		 1 C23 H26 Cl N7 O3 InChI=1S/C23H26ClN7O3/c1-
    34-19-6-5-15(10-18(19)24)
    11-27-21-17(22(33)28-13-2
    0-25-7-3-8-26-20)12-29-23
    (30-21)31-9-2-4-16(31)14-
    32/h3,5-8,10,12,16,32H,2,
    4,9,11,13-14H2,1H3,(H,28,
    33)(H,27,29,30)/t16-/m0/s
    1;
    WEAJZXNPAWBCOA-INIZCTEOSA-N    		 COc1ccc(CNc2nc(ncc2C(=O)NCc3ncccn3)N4CCC
    [C@H]4CO)cc1Cl; COc1ccc(cc1Cl)CNc2c(cnc(
    n2)N3CCCC3CO)C(=O)NCc4ncccn4; COc1ccc(cc
    1Cl)CNc2c(cnc(n2)N3CCC[C@H]3CO)C(=O)NCc4
    ncccn4; COc1ccc(CNc2nc(ncc2C(=O)NCc3nccc
    n3)N4CCC[CH]4CO)cc1Cl    		 4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimid ine-5-carboxamide;
    Avanafil
    19147 E6M 3 C32 H49 N3 O3 InChI=1S/C32H49N3O3/c1-23
    (2)27-13-10-12-25(16-27)2
    0-33-21-31(36)30-15-24(3)
    11-8-6-5-7-9-14-34-29-18-
    26(22-38-4)17-28(19-29)32
    (37)35-30/h10,12-13,16-19
    ,23-24,30-31,33-34,36H,5-
    9,11,14-15,20-22H2,1-4H3,
    (H,35,37)/t24-,30+,31-/m1
    /s1;
    UGCIUWIDOWOQSA-XGJRVREISA-N    		 COCc1cc2NCCCCCCC[C@@H](C)C[C@H](NC(=O)c(
    c1)c2)[C@H](O)CNCc3cccc(c3)C(C)C; C2(CC(
    CCCCCCCNc1cc(cc(c1)COC)C(N2)=O)C)C(CNCc3
    cc(ccc3)C(C)C)O; CC1CCCCCCCNc2cc(cc(c2)C
    (=O)NC(C1)C(CNCc3cccc(c3)C(C)C)O)COC; C[
    C@@H]1CCCCCCCNc2cc(cc(c2)C(=O)N[C@@H](C1
    )[C@@H](CNCc3cccc(c3)C(C)C)O)COC; COCc1c
    c2NCCCCCCC[CH](C)C[CH](NC(=O)c(c1)c2)[CH
    ](O)CNCc3cccc(c3)C(C)C    		 (10R,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one
    19148 E6N 4 C34 H37 N7 O6 InChI=1S/C34H37N7O6/c1-45
    -27-10-6-3-7-23(27)21-47-
    29-19-22(11-12-28(29)46-2
    )33-25-8-4-5-9-26(25)34(4
    2)39(37-33)24-15-17-38(18
    -16-24)31-14-13-30-35-20-
    32(41(43)44)40(30)36-31/h
    3,6-7,10-14,19-20,24-26H,
    4-5,8-9,15-18,21H2,1-2H3/
    t25-,26-/m0/s1;
    ZKCRNRMMYMOGBM-UIOOFZCWSA-N    		 COc1ccccc1COc2cc(ccc2OC)C3=NN(C(=O)C4C3C
    CCC4)C5CCN(CC5)c6ccc7ncc(n7n6)[N+](=O)[O
    -]; COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(
    CC4)c5ccc6ncc(n6n5)[N+]([O-])=O)C(=O)[C@
    H]7CCCC[C@H]37; COc1ccccc1COc2cc(ccc2OC)
    C3=NN(C4CCN(CC4)c5ccc6ncc(n6n5)[N+]([O-]
    )=O)C(=O)[CH]7CCCC[CH]37; COc1ccccc1COc2
    cc(ccc2OC)C3=NN(C(=O)[C@@H]4[C@@H]3CCCC4
    )C5CCN(CC5)c6ccc7ncc(n7n6)[N+](=O)[O-]    		 (4~{a}~{S},8~{a}~{S})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-[1-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperidin-4-yl]-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-one
    19149 E6O 2 C21 H21 Cl N4 O5 S InChI=1S/C21H21ClN4O5S/c1
    -11(14-6-2-4-12-5-3-7-15(
    12)14)18(20-24-25-21(28)3
    1-20)26-32(29,30)17-9-8-1
    3(22)10-16(17)19(23)27/h2
    ,4,6,8-11,18,26H,3,5,7H2,
    1H3,(H2,23,27)(H,25,28)/t
    11-,18+/m1/s1;
    QYEZTBVHXSYEIR-ZMZPIMSZSA-N    		 C[C@H](c1cccc2c1CCC2)[C@@H](C3=NNC(=O)O3
    )NS(=O)(=O)c4ccc(cc4C(=O)N)Cl; C[C@@H]([
    C@H](N[S](=O)(=O)c1ccc(Cl)cc1C(N)=O)C2=N
    NC(=O)O2)c3cccc4CCCc34; C[CH]([CH](N[S](
    =O)(=O)c1ccc(Cl)cc1C(N)=O)C2=NNC(=O)O2)c
    3cccc4CCCc34; CC(c1cccc2c1CCC2)C(C3=NNC(
    =O)O3)NS(=O)(=O)c4ccc(cc4C(=O)N)Cl    		 5-chloro-2-(N-((1S,2R)-2-(2,3-dihydro-1H-inden-4-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)sulfamoyl)benzamide
    19150 E6P 3 C28 H41 Cl N4 O3 InChI=1S/C28H41ClN4O3/c1-
    19(2)22-8-6-7-21(14-22)17
    -30-18-25(34)24-13-20(3)9
    -12-36-11-5-4-10-31-27-16
    -23(28(35)32-24)15-26(29)
    33-27/h6-8,14-16,19-20,24
    -25,30,34H,4-5,9-13,17-18
    H2,1-3H3,(H,31,33)(H,32,3
    5)/t20-,24+,25-/m1/s1;
    MHXXUEKCLLRUIA-DCEDVJGZSA-N    		 c2(nc1NCCCCOCCC(CC(NC(c(c1)c2)=O)C(CNCc3
    cc(ccc3)C(C)C)O)C)Cl; C[C@@H]1CCOCCCCNc2
    cc(cc(n2)Cl)C(=O)N[C@@H](C1)[C@@H](CNCc3
    cccc(c3)C(C)C)O; CC(C)c1cccc(CNC[CH](O)[
    CH]2C[CH](C)CCOCCCCNc3cc(cc(Cl)n3)C(=O)N
    2)c1; CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C
    @H](C)CCOCCCCNc3cc(cc(Cl)n3)C(=O)N2)c1;
    CC1CCOCCCCNc2cc(cc(n2)Cl)C(=O)NC(C1)C(CN
    Cc3cccc(c3)C(C)C)O    		 (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one
    19151 E6Q 2 C16 H10 N2 O InChI=1S/C16H10N2O/c19-16
    -14-11(8-18-16)6-7-12-13(
    9-17-15(12)14)10-4-2-1-3-
    5-10/h1-9,17H;
    YJGNZVVUIPDSRL-UHFFFAOYSA-N    		 c1ccc(cc1)c2c[nH]c3c2ccc4c3C(=O)N=C4; O=
    C1N=Cc2ccc3c([nH]cc3c4ccccc4)c12    		 3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one
    19152 E6R
    CHEMBL2181932
    DB15207
    ZINC000043200720    		 4 C22 H21 F3 N2 O4 S InChI=1S/C22H21F3N2O4S/c1
    -14-18(21(29)26-15-7-9-16
    (10-8-15)32(2,30)31)13-27
    (11-12-28)20(14)17-5-3-4-
    6-19(17)22(23,24)25/h3-10
    ,13,28H,11-12H2,1-2H3,(H,
    26,29);
    NOSNHVJANRODGR-UHFFFAOYSA-N    		 Cc1c(cn(c1c2ccccc2C(F)(F)F)CCO)C(=O)Nc3c
    cc(cc3)S(=O)(=O)C; Cc1c(cn(CCO)c1c2ccccc
    2C(F)(F)F)C(=O)Nc3ccc(cc3)[S](C)(=O)=O    		 1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;
    esaxerenone
    19153 E6S 3 C29 H49 N3 O4 InChI=1S/C29H49N3O4/c1-21
    (2)25-15-12-14-24(18-25)1
    9-30-20-29(35,36)26-17-22
    (3)13-10-8-6-7-9-11-16-27
    (33)32(5)23(4)28(34)31-26
    /h12,14-15,18,21-23,26,30
    ,35-36H,6-11,13,16-17,19-
    20H2,1-5H3,(H,31,34)/t22-
    ,23+,26+/m1/s1;
    PVWMLHVFMZYBAR-UMFSSWHCSA-N    		 CC(C)c1cccc(CNCC(O)(O)[CH]2C[CH](C)CCCCC
    CCCC(=O)N(C)[CH](C)C(=O)N2)c1; C2(N(C(CC
    CCCCCCC(C)CC(C(O)(CNCc1cc(ccc1)C(C)C)O)N
    C2=O)=O)C)C; CC(C)c1cccc(CNCC(O)(O)[C@@H
    ]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=
    O)N2)c1; CC1CCCCCCCCC(=O)N(C(C(=O)NC(C1)
    C(CNCc2cccc(c2)C(C)C)(O)O)C)C; C[C@@H]1C
    CCCCCCCC(=O)N([C@H](C(=O)N[C@@H](C1)C(CN
    Cc2cccc(c2)C(C)C)(O)O)C)C    		 (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
    19154 E6T 1 C16 H10 N2 O2 InChI=1S/C16H10N2O2/c19-1
    1-3-1-2-9(6-11)13-8-17-15
    -12(13)5-4-10-7-18-16(20)
    14(10)15/h1-8,17,19H;
    NIESWLNGCVKLAW-UHFFFAOYSA-N    		 c1cc(cc(c1)O)c2c[nH]c3c2ccc4c3C(=O)N=C4;
    Oc1cccc(c1)c2c[nH]c3c2ccc4C=NC(=O)c34    		 3-(3-hydroxyphenyl)-1~{H}-pyrrolo[3,4-g]indol-8-one
    19155 E6U
    ZINC000263620586    		 1 C23 H26 N6 O4 InChI=1S/C23H26N6O4/c24-2
    3(25)27-10-4-9-26-22(33)1
    8(11-14-5-2-1-3-6-14)29-2
    1(32)15-7-8-17-16(12-15)1
    9(30)13-20(31)28-17/h1-3,
    5-8,12-13,18H,4,9-11H2,(H
    ,26,33)(H,29,32)(H4,24,25
    ,27)(H2,28,30,31)/t18-/m0
    /s1;
    JBDCCMFGOOWYSC-SFHVURJKSA-N    		 NC(=N)NCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c2
    ccc3NC(=O)C=C(O)c3c2; c1ccc(cc1)C[C@@H](
    C(=O)NCCCNC(=N)N)NC(=O)c2ccc3c(c2)C(=CC(
    =O)N3)O; NC(=N)NCCCNC(=O)[CH](Cc1ccccc1)
    NC(=O)c2ccc3NC(=O)C=C(O)c3c2; O=C(NCCCNC
    (=[N@H])N)C(NC(=O)c2ccc1c(C(O)=CC(=O)N1)
    c2)Cc3ccccc3; c1ccc(cc1)CC(C(=O)NCCCNC(=
    N)N)NC(=O)c2ccc3c(c2)C(=CC(=O)N3)O    		 N-[(1S)-1-benzyl-2-(3-guanidinopropylamino)-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
    19156 E6V
    CHEMBL558488
    ZINC000043203227    		 3 C33 H55 N3 O4 InChI=1S/C33H55N3O4/c1-22
    (2)25-16-17-30-26(19-25)2
    8(20-33(5,6)40-30)34-21-2
    9(37)27-18-23(3)14-12-10-
    8-9-11-13-15-31(38)36(7)2
    4(4)32(39)35-27/h16-17,19
    ,22-24,27-29,34,37H,8-15,
    18,20-21H2,1-7H3,(H,35,39
    )/t23-,24+,27+,28+,29-/m1
    /s1;
    MNENNUUKHSBOKZ-BEOVBFIISA-N    		 C[C@@H]1CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N
    [C@@H](C1)[C@H](O)CN[C@H]2CC(C)(C)Oc3ccc
    (cc23)C(C)C; CC1CCCCCCCCC(=O)N(C(C(=O)NC
    (C1)C(CNC2CC(Oc3c2cc(cc3)C(C)C)(C)C)O)C)
    C; C[C@@H]1CCCCCCCCC(=O)N([C@H](C(=O)N[C
    @@H](C1)[C@@H](CN[C@H]2CC(Oc3c2cc(cc3)C(
    C)C)(C)C)O)C)C; C[CH]1CCCCCCCCC(=O)N(C)[
    CH](C)C(=O)N[CH](C1)[CH](O)CN[CH]2CC(C)(
    C)Oc3ccc(cc23)C(C)C; C1(N(C(CCCCCCCCC(CC
    (NC1=O)C(CNC2CC(C)(C)Oc3c2cc(cc3)C(C)C)O
    )C)=O)C)C    		 (3S,14R,16S)-16-[(1R)-2-{[(4S)-2,2-dimethyl-6-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]amino}-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
    19157 E6W 3 C16 H9 Br N2 O InChI=1S/C16H9BrN2O/c17-1
    5-12(9-4-2-1-3-5-9)11-7-6
    -10-8-18-16(20)13(10)14(1
    1)19-15/h1-8,19H;
    VKVBXHZFKDKMDA-UHFFFAOYSA-N    		 c1ccc(cc1)c2c3ccc4c(c3[nH]c2Br)C(=O)N=C4
    ; Brc1[nH]c2c(ccc3C=NC(=O)c23)c1c4ccccc4    		 2-bromanyl-3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one
    19158 E6Y 3 C31 H51 N3 O4 InChI=1S/C31H51N3O4/c1-22
    -12-9-7-8-10-17-38-21-28(
    36)34(6)23(2)29(37)33-26(
    18-22)27(35)20-32-31(15-1
    6-31)25-14-11-13-24(19-25
    )30(3,4)5/h11,13-14,19,22
    -23,26-27,32,35H,7-10,12,
    15-18,20-21H2,1-6H3,(H,33
    ,37)/t22-,23+,26+,27-/m1/
    s1;
    DTTFGMDFRQRNPI-GXVHRJHYSA-N    		 CC1CCCCCCOCC(=O)N(C(C(=O)NC(C1)C(CNC2(CC
    2)c3cccc(c3)C(C)(C)C)O)C)C; C[C@@H]1CCCC
    CCOCC(=O)N([C@H](C(=O)N[C@@H](C1)[C@@H](
    CNC2(CC2)c3cccc(c3)C(C)(C)C)O)C)C; C[C@@
    H]1CCCCCCOCC(=O)N(C)[C@@H](C)C(=O)N[C@@H
    ](C1)[C@H](O)CNC2(CC2)c3cccc(c3)C(C)(C)C
    ; C3(N(C(COCCCCCCC(C)CC(C(CNC1(CC1)c2cc(
    ccc2)C(C)(C)C)O)NC3=O)=O)C)C; C[CH]1CCCC
    CCOCC(=O)N(C)[CH](C)C(=O)N[CH](C1)[CH](O
    )CNC2(CC2)c3cccc(c3)C(C)(C)C    		 (5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione
    19159 E6Z
    CHEMBL4465919    		 6 C25 H29 N3 O3 InChI=1S/C25H29N3O3/c1-31
    -22-14-12-18(16-17(22)13-
    15-23(26)29)24-20-10-6-7-
    11-21(20)25(30)28(27-24)1
    9-8-4-2-3-5-9-19/h6-7,12,
    14,16,19-21H,2-5,8-11H2,1
    H3,(H2,26,29)/t20-,21+/m0
    /s1;
    YALZXZYFCQHHIY-LEWJYISDSA-N    		 COc1ccc(cc1C#CC(N)=O)C2=NN(C3CCCCCC3)C(=
    O)[C@@H]4CC=CC[C@H]24; COc1ccc(cc1C#CC(=
    O)N)C2=NN(C(=O)C3C2CC=CC3)C4CCCCCC4; COc
    1ccc(cc1C#CC(=O)N)C2=NN(C(=O)[C@H]3[C@@H
    ]2CC=CC3)C4CCCCCC4; COc1ccc(cc1C#CC(N)=O
    )C2=NN(C3CCCCCC3)C(=O)[CH]4CC=CC[CH]24    		 3-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}prop-2-ynamide
    19160 E70
    CHEMBL20684
    DB12254
    ZINC000000598089    		 2 C18 H17 N3 O4 S InChI=1S/C18H17N3O4S/c1-2
    5-15-8-10-16(11-9-15)26(2
    3,24)21-17-3-2-12-19-18(1
    7)20-13-4-6-14(22)7-5-13/
    h2-12,21-22H,1H3,(H,19,20
    );
    URCVCIZFVQDVPM-UHFFFAOYSA-N    		 COc1ccc(cc1)S(=O)(=O)Nc2cccnc2Nc3ccc(cc3
    )O; O=S(=O)(c1ccc(OC)cc1)Nc3cccnc3Nc2ccc
    (O)cc2; COc1ccc(cc1)[S](=O)(=O)Nc2cccnc2
    Nc3ccc(O)cc3    		 N-{2-[(4-hydroxyphenyl)amino]pyridin-3-yl}-4-methoxybenzenesulfonamide
    19161 E71
    ZINC000071788641    		 1 C21 H12 F2 N4 O InChI=1S/C21H12F2N4O/c22-
    18-3-1-2-14(19(18)23)17-1
    1-27-28-20(17)16-10-26-21
    -15(16)8-13(9-25-21)12-4-
    6-24-7-5-12/h1-11H,(H,25,
    26);
    PDSVBDXSUMHLAP-UHFFFAOYSA-N    		 c1cc(c(c(c1)F)F)c2cnoc2c3c[nH]c4c3cc(cn4
    )c5ccncc5; Fc1cccc(c1F)c2cnoc2c3c[nH]c4n
    cc(cc34)c5ccncc5; Fc1cccc(c1F)c2c(onc2)c
    5c4cc(c3ccncc3)cnc4nc5    		 3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-(pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
    19162 E72
    CHEMBL1232453    		 4 C29 H52 N8 O2 InChI=1S/C29H52N8O2/c1-36
    (2)16-10-15-32-29-34-25-2
    2-27(39-20-9-5-7-14-31)26
    (38-3)21-24(25)28(35-29)3
    3-23-11-18-37(19-12-23)17
    -8-4-6-13-30/h21-23H,4-20
    ,30-31H2,1-3H3,(H2,32,33,
    34,35);
    DCGOBPRQIYFVOD-UHFFFAOYSA-N    		 CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)CC
    CCCN)OC)OCCCCCN; COc1cc2c(NC3CCN(CCCCCN)
    CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN; O(c3cc1c
    (nc(nc1NC2CCN(CCCCCN)CC2)NCCCN(C)C)cc3OC
    CCCCN)C    		 7-[(5-aminopentyl)oxy]-N~4~-[1-(5-aminopentyl)piperidin-4-yl]-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine
    19163 E74 3 C31 H40 N4 O3 InChI=1S/C31H40N4O3/c1-21
    (2)25-12-7-11-24(15-25)19
    -32-20-28(36)27-16-23-10-
    6-9-22(14-23)8-4-5-13-33-
    29-17-26(31(37)34-27)18-3
    0(35-29)38-3/h6-7,9-12,14
    -15,17-18,21,27-28,32,36H
    ,4-5,8,13,16,19-20H2,1-3H
    3,(H,33,35)(H,34,37)/t27-
    ,28+/m0/s1;
    LKVVVVQQVFSHRO-WUFINQPMSA-N    		 CC(C)c1cccc(c1)CNC[C@H]([C@@H]2Cc3cccc(c
    3)CCCCNc4cc(cc(n4)OC)C(=O)N2)O; CC(C)c1c
    ccc(c1)CNCC(C2Cc3cccc(c3)CCCCNc4cc(cc(n4
    )OC)C(=O)N2)O; COc1cc2cc(NCCCCc3cccc(C[C
    @H](NC2=O)[C@H](O)CNCc4cccc(c4)C(C)C)c3)
    n1; COc1cc2cc(NCCCCc3cccc(C[CH](NC2=O)[C
    H](O)CNCc4cccc(c4)C(C)C)c3)n1; C2(Cc3cc(
    CCCCNc1cc(cc(n1)OC)C(N2)=O)ccc3)C(CNCc4c
    c(ccc4)C(C)C)O    		 (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaen-2-one
    19164 E75 1 C20 H22 N4 O2 InChI=1S/C20H22N4O2/c1-13
    -18(19(24-26-13)14-5-3-2-
    4-6-14)17-11-12-21-20(23-
    17)22-15-7-9-16(25)10-8-1
    5/h2-6,11-12,15-16,25H,7-
    10H2,1H3,(H,21,22,23)/t15
    -,16-;
    HOQWCELNTHTYAP-WKILWMFISA-N    		 OC4CCC(Nc1nccc(n1)c3c(onc3c2ccccc2)C)CC4
    ; Cc1c(c(no1)c2ccccc2)c3ccnc(n3)NC4CCC(C
    C4)O; Cc1onc(c2ccccc2)c1c3ccnc(N[CH]4CC[
    CH](O)CC4)n3; Cc1onc(c2ccccc2)c1c3ccnc(N
    [C@@H]4CC[C@@H](O)CC4)n3    		 trans-4-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino}cyclohexanol
    19165 E77 3 C24 H30 N2 O6 InChI=1S/C24H30N2O6/c1-26
    (2)24(30)18-12-17-13-20(1
    4-18)32-9-4-3-8-31-19-7-5
    -6-16(10-19)11-21(22(28)1
    5-27)25-23(17)29/h5-7,10,
    12-14,21-22,27-28H,3-4,8-
    9,11,15H2,1-2H3,(H,25,29)
    /t21-,22-/m0/s1;
    YKCXDIPNOWOCAE-VXKWHMMOSA-N    		 CN(C)C(=O)c1cc2cc(c1)OCCCCOc3cccc(c3)C[C
    @H](NC2=O)[C@H](CO)O; CN(C)C(=O)c1cc2OCC
    CCOc3cccc(C[CH](NC(=O)c(c2)c1)[CH](O)CO)
    c3; C(C1Cc3cc(OCCCCOc2cc(C(N1)=O)cc(c2)C
    (=O)N(C)C)ccc3)(O)CO; CN(C)C(=O)c1cc2cc(
    c1)OCCCCOc3cccc(c3)CC(NC2=O)C(CO)O; CN(C
    )C(=O)c1cc2OCCCCOc3cccc(C[C@H](NC(=O)c(c
    2)c1)[C@@H](O)CO)c3    		 (4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide
    19166 E78
    CHEMBL4126445    		 1 C20 H23 N3 O2 S InChI=1S/C20H23N3O2S/c1-1
    0-7-15(18-11(2)21-20(26-1
    8)22-13(4)24)8-16-9-23(19
    (25)17(10)16)12(3)14-5-6-
    14/h7-8,12,14H,5-6,9H2,1-
    4H3,(H,21,22,24)/t12-/m0/
    s1;
    CNCRCDLWUGCPSJ-LBPRGKRZSA-N    		 C[CH](C1CC1)N2Cc3cc(cc(C)c3C2=O)c4sc(NC(
    C)=O)nc4C; C[C@@H](C1CC1)N2Cc3cc(cc(C)c3
    C2=O)c4sc(NC(C)=O)nc4C; Cc1cc(cc2c1C(=O)
    N(C2)[C@@H](C)C3CC3)c4c(nc(s4)NC(=O)C)C;
    Cc1cc(cc2c1C(=O)N(C2)C(C)C3CC3)c4c(nc(s
    4)NC(=O)C)C    		 ~{N}-[5-[2-[(1~{S})-1-cyclopropylethyl]-7-methyl-1-oxidanylidene-3~{H}-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
    19167 E79 1 C6 H11 N O5 InChI=1S/C6H11NO5/c1-3(2-
    4(8)9)7-5(10)6(11)12/h3,5
    ,7,10H,2H2,1H3,(H,8,9)(H,
    11,12)/t3-,5-/m1/s1;
    JHNXGAXXJGEJGB-NQXXGFSBSA-N    		 C[CH](CC(O)=O)N[CH](O)C(O)=O; C[C@H](CC(
    =O)O)N[C@@H](C(=O)O)O; CC(CC(=O)O)NC(C(=
    O)O)O; C[C@H](CC(O)=O)N[C@H](O)C(O)=O    		 (3R)-3-[[(1R)-1,2-bis(oxidanyl)-2-oxidanylidene-ethyl]amino]butanoic acid
    19168 E7A 3 C23 H36 N2 O5 InChI=1S/C23H36N2O5/c1-16
    -9-7-5-4-6-8-10-30-19-13-
    17(12-18(14-19)23(29)25(2
    )3)22(28)24-20(11-16)21(2
    7)15-26/h12-14,16,20-21,2
    6-27H,4-11,15H2,1-3H3,(H,
    24,28)/t16-,20+,21+/m1/s1;
    FIDGRIKGIUHGAW-CZAAIQMYSA-N    		 C[CH]1CCCCCCCOc2cc(cc(c2)C(=O)N(C)C)C(=O
    )N[CH](C1)[CH](O)CO; CC1CCCCCCCOc2cc(cc(
    c2)C(=O)N(C)C)C(=O)NC(C1)C(CO)O; C[C@@H]
    1CCCCCCCOc2cc(cc(c2)C(=O)N(C)C)C(=O)N[C@
    @H](C1)[C@@H](O)CO; C(C(C1CC(CCCCCCCOc2c
    c(C(N1)=O)cc(c2)C(=O)N(C)C)C)O)O; C[C@@H
    ]1CCCCCCCOc2cc(cc(c2)C(=O)N(C)C)C(=O)N[C
    @@H](C1)[C@H](CO)O    		 (10R,12S)-12-[(1R)-1,2-dihydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide
    19169 E7B
    CHEMBL406220
    ZINC000095613474    		 2 C41 H68 O14 InChI=1S/C41H68O14/c1-21(
    2)36(53-34(47)20-31(45)35
    (40(50)51)27(8)39(48)49)3
    8(52-10)32(46)19-30(44)26
    (7)29(43)13-11-24(5)37-25
    (6)16-18-41(55-37)17-15-2
    3(4)33(54-41)14-12-22(3)2
    8(9)42/h21-26,29,31-33,36
    -38,43,45-46H,11-20H2,1-1
    0H3,(H,48,49)(H,50,51)/b3
    5-27-/t22-,23+,24+,25-,26
    -,29-,31+,32+,33-,36+,37-
    ,38-,41+/m0/s1;
    FLYBGKSOQRCWMB-SPVJCFRKSA-N    		 CC1CCC2(CCC(C(O2)C(C)CCC(C(C)C(=O)CC(C(C
    (C(C)C)OC(=O)CC(C(=C(C)C(=O)O)C(=O)O)O)O
    C)O)O)C)OC1CCC(C)C(=O)C; CO[C@@H]([C@H](
    O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@
    @H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(
    C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O
    )\C(C(O)=O)=C(/C)C(O)=O)C(C)C; C[C@@H]1C
    C[C@@]2(CC[C@@H]([C@@H](O2)[C@H](C)CC[C@
    @H]([C@H](C)C(=O)C[C@H]([C@@H]([C@@H](C(
    C)C)OC(=O)C[C@H](/C(=C(\C)/C(=O)O)/C(=O)
    O)O)OC)O)O)C)O[C@H]1CC[C@H](C)C(=O)C; CO
    [CH]([CH](O)CC(=O)[CH](C)[CH](O)CC[CH](C
    )[CH]1O[C]2(CC[CH](C)[CH](CC[CH](C)C(C)=
    O)O2)CC[CH]1C)[CH](OC(=O)C[CH](O)C(C(O)=
    O)=C(C)C(O)=O)C(C)C; O=C(O)\C(=C(/C(=O)O
    )C(O)CC(=O)OC(C(C)C)C(OC)C(O)CC(=O)C(C)C
    (O)CCC(C2OC1(OC(C(CC1)C)CCC(C(=O)C)C)CCC
    2C)C)C
    19170 E7C
    CHEMBL517026
    ZINC000027415691    		 2 C24 H24 O7 InChI=1S/C24H24O7/c1-14(2
    )4-6-17-12-15(5-11-19(17)
    26)13-24(23(29)30-3)20(21
    (27)22(28)31-24)16-7-9-18
    (25)10-8-16/h4-5,7-12,25-
    27H,6,13H2,1-3H3/t24-/m1/
    s1;
    NGOLMNWQNHWEKU-XMMPIXPASA-N    		 COC(=O)[C]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O
    )C(=C1c3ccc(O)cc3)O; CC(=CCc1cc(ccc1O)C[
    C@@]2(C(=C(C(=O)O2)O)c3ccc(cc3)O)C(=O)OC
    )C; CC(=CCc1cc(ccc1O)CC2(C(=C(C(=O)O2)O)
    c3ccc(cc3)O)C(=O)OC)C; COC(=O)[C@]1(Cc2c
    cc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc
    3)O    		 methyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate;
    Butyrolactone I
    19171 E7D 1 C20 H29 N3 O6 InChI=1S/C20H29N3O6/c1-3-
    4-5-7-15(11-23(27)13-24)1
    9(25)21-12-22-20(26)17-10
    -14-8-6-9-16(28-2)18(14)2
    9-17/h6,8-10,15,24,27H,3-
    5,7,11-13H2,1-2H3,(H,21,2
    5)(H,22,26)/t15-/m1/s1;
    SHHWEKDWPKWOKJ-OAHLLOKOSA-N    		 CCCCC[C@H](CN(CO)O)C(=O)NCNC(=O)c1cc2ccc
    c(c2o1)OC; CCCCC[C@H](CN(O)CO)C(=O)NCNC(
    =O)c1oc2c(OC)cccc2c1; CCCCC[CH](CN(O)CO)
    C(=O)NCNC(=O)c1oc2c(OC)cccc2c1; CCCCCC(C
    N(CO)O)C(=O)NCNC(=O)c2cc1c(c(ccc1)OC)o2;
    CCCCCC(CN(CO)O)C(=O)NCNC(=O)c1cc2cccc(c
    2o1)OC    		 N-({[(2R)-2-{[hydroxy(hydroxymethyl)amino]methyl}heptanoyl]amino}methyl)-7-methoxy-1-benzofuran-2-carboxamide
    19172 E7E
    CHEMBL4170489    		 1 C17 H16 N4 O2 InChI=1S/C17H16N4O2/c18-9
    -10-3-1-4-11(7-10)20-17(2
    3)12-5-2-6-14-13(12)8-15(
    21-14)16(19)22/h1-8,21H,9
    ,18H2,(H2,19,22)(H,20,23);
    BDFMFQJHWMAJCS-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)c2cccc3c2cc([nH]3)C(=O)
    N)CN; NCc1cccc(NC(=O)c2cccc3[nH]c(cc23)C
    (N)=O)c1    		 ~{N}4-[3-(aminomethyl)phenyl]-1~{H}-indole-2,4-dicarboxamide
    19173 E7F
    CHEMBL4082869    		 1 C21 H24 O10 InChI=1S/C21H24O10/c22-8-
    14-17(27)19(29)20(30)21(3
    1-14)16-13(26)7-12(25)15(
    18(16)28)11(24)6-3-9-1-4-
    10(23)5-2-9/h1-2,4-5,7,14
    ,17,19-23,25-30H,3,6,8H2/
    t14-,17-,19+,20-,21+/m1/s
    1;
    VZBPTZZTCBNBOZ-VJXVFPJBSA-N    		 c1cc(ccc1CCC(=O)c2c(cc(c(c2O)C3C(C(C(C(O
    3)CO)O)O)O)O)O)O; OC[C@H]1O[C@H]([C@H](O
    )[C@@H](O)[C@@H]1O)c2c(O)cc(O)c(C(=O)CCc
    3ccc(O)cc3)c2O; OC[CH]1O[CH]([CH](O)[CH]
    (O)[CH]1O)c2c(O)cc(O)c(C(=O)CCc3ccc(O)cc
    3)c2O; c1cc(ccc1CCC(=O)c2c(cc(c(c2O)[C@H
    ]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)
    O)O)O    		 1-[3-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,4,6-tris(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one
    19174 E7G 0 C12 H20 N5 O8 P InChI=1S/C12H20N5O8P/c1-2
    -16-4-17(9-6(16)10(20)15-
    12(13)14-9)11-8(19)7(18)5
    (25-11)3-24-26(21,22)23/h
    5,7-8,11,18-19H,2-4H2,1H3
    ,(H2,21,22,23)(H3,13,14,1
    5,20)/t5-,7-,8-,11-/m1/s1;
    HSMAREPZSRKNKX-IOSLPCCCSA-N    		 CCN1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP
    (=O)(O)O)O)O; CCN1CN(C2=C1C(=O)NC(=N2)N)
    [C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O
    )O)O; CCN1CN([C@@H]2O[C@H](CO[P](O)(O)=O
    )[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3)N; CC
    N1CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH
    ]2O)C3=C1C(=O)NC(=N3)N    		 7-ethyl, guanosine-5'-monophosphate
    19175 E7H 1 C20 H24 N4 O2 InChI=1S/C20H24N4O2/c21-1
    7(25)16-5-13-14(23-16)2-1
    -3-15(13)24-18(26)19-6-11
    -4-12(7-19)9-20(22,8-11)1
    0-19/h1-3,5,11-12,23H,4,6
    -10,22H2,(H2,21,25)(H,24,
    26)/t11-,12+,19+,20-;
    WGKDLQGKGXBCBV-SRRICDNISA-N    		 c1cc2c(cc([nH]2)C(=O)N)c(c1)NC(=O)C34C[C
    @H]5C[C@@H](C3)CC(C5)(C4)N; c1cc2c(cc([n
    H]2)C(=O)N)c(c1)NC(=O)C34CC5CC(C3)CC(C5)
    (C4)N; NC(=O)c1[nH]c2cccc(NC(=O)C34C[CH]
    5C[CH](CC(N)(C5)C3)C4)c2c1; NC(=O)c1[nH]
    c2cccc(NC(=O)C34C[C@@H]5C[C@@H](CC(N)(C5
    )C3)C4)c2c1    		 4-[[(5~{S},7~{R})-3-azanyl-1-adamantyl]carbonylamino]-1~{H}-indole-2-carboxamide
    19176 E7I 2 C7 H6 O Se InChI=1S/C7H6OSe/c8-7(9)6
    -4-2-1-3-5-6/h1-5H,(H,8,9
    );
    CPPIWWONXCQFEZ-UHFFFAOYSA-N    		 [SeH]C(=O)c1ccccc1; c1ccc(cc1)C(=O)[SeH] benzoselenoate
    19177 E7J
    ZINC000082104103    		 2 C12 H14 O5 InChI=1S/C12H14O5/c13-7-1
    -2-8-17-12(16)10-5-3-9(4-
    6-10)11(14)15/h3-6,13H,1-
    2,7-8H2,(H,14,15);
    QOBMQTZOKFYGNH-UHFFFAOYSA-N    		 OCCCCOC(=O)c1ccc(cc1)C(O)=O; c1cc(ccc1C(
    =O)O)C(=O)OCCCCO    		 4-(4-oxidanylbutoxycarbonyl)benzoic acid
    19178 E7K 2 C27 H26 N6 S InChI=1S/C27H26N6S/c1-19-
    17-32(20(2)30-19)25-9-6-2
    2-10-13-31(18-23(22)15-25
    )27-28-16-26(34-27)14-21-
    4-7-24(8-5-21)33-12-3-11-
    29-33/h3-9,11-12,15-17H,1
    0,13-14,18H2,1-2H3;
    JRPPFSVORXBCPF-UHFFFAOYSA-N    		 Cc1cn(c(C)n1)c1cc2CN(CCc2cc1)c1ncc(Cc2cc
    c(cc2)n2cccn2)s1; Cc1cn(c(C)n1)c2ccc3CCN
    (Cc3c2)c4sc(Cc5ccc(cc5)n6cccn6)cn4; Cc1c
    n(c(n1)C)c2ccc3c(c2)CN(CC3)c4ncc(s4)Cc5c
    cc(cc5)n6cccn6    		 7-(2,4-dimethyl-1H-imidazol-1-yl)-2-(5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
    19179 E7L 1 C10 H20 N2 O2 S InChI=1S/C10H20N2O2S/c1-7
    (2)6-9(11)10(14)15-5-4-12
    -8(3)13/h7,9H,4-6,11H2,1-
    3H3,(H,12,13)/t9-/m1/s1;
    FGUKBCKKFXHYHQ-SECBINFHSA-N    		 CC(C)C[C@H](C(=O)SCCNC(=O)C)N; CC(C)C[CH
    ](N)C(=O)SCCNC(C)=O; CC(C)C[C@@H](N)C(=O
    )SCCNC(C)=O; CC(C)CC(C(=O)SCCNC(=O)C)N    		 S-(2-acetamidoethyl) (2R)-2-azanyl-4-methyl-pentanethioate
    19180 E7M 4 C30 H29 F3 N6 O2 InChI=1S/C30H29F3N6O2/c1-
    21-4-5-23(17-22(21)7-9-26
    -20-35-28-3-2-10-36-39(26
    )28)29(40)37-25-8-6-24(27
    (18-25)30(31,32)33)19-34-
    11-12-38-13-15-41-16-14-3
    8/h2-6,8,10,17-18,20,34H,
    11-16,19H2,1H3,(H,37,40);
    QSTONUKHARWXAU-UHFFFAOYSA-N    		 c5c4ncc(C#Cc1c(C)ccc(c1)C(Nc2cc(c(cc2)CN
    CCN3CCOCC3)C(F)(F)F)=O)n4ncc5; Cc1ccc(cc
    1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(
    F)F)CNCCN5CCOCC5; Cc1ccc(cc1C#Cc2cnc3ccc
    nn23)C(=O)Nc4ccc(CNCCN5CCOCC5)c(c4)C(F)(
    F)F    		 3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide
    19181 E7N
    CHEMBL4786742    		 2 C25 H31 N5 O3 S InChI=1S/C25H31N5O3S/c1-3
    -14-34(31,32)29-23-16-19(
    6-9-24(23)33-2)22-15-20(1
    7-28-25(22)26)18-4-7-21(8
    -5-18)30-12-10-27-11-13-3
    0/h4-9,15-17,27,29H,3,10-
    14H2,1-2H3,(H2,26,28);
    JMJHOMFUECZGAD-UHFFFAOYSA-N    		 CCC[S](=O)(=O)Nc1cc(ccc1OC)c2cc(cnc2N)c3
    ccc(cc3)N4CCNCC4; CCCS(=O)(=O)Nc1cc(ccc1
    OC)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4    		 ~{N}-[5-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-2-methoxy-phenyl]propane-1-sulfonamide
    19182 E7O
    CHEMBL2447888
    ZINC000000028113    		 6 C18 H13 N O3 InChI=1S/C18H13NO3/c20-17
    (14-9-3-4-10-15(14)18(21)
    22)19-16-11-5-7-12-6-1-2-
    8-13(12)16/h1-11H,(H,19,2
    0)(H,21,22);
    JXTHEWSKYLZVJC-UHFFFAOYSA-N    		 OC(=O)c1ccccc1C(=O)Nc2cccc3ccccc23; c1cc
    c2c(c1)cccc2NC(=O)c3ccccc3C(=O)O    		 2-(naphthalen-1-ylcarbamoyl)benzoic acid
    19183 E7P
    CHEMBL33567
    ZINC000002033983    		 4 C4 H10 N O5 P InChI=1S/C4H10NO5P/c5-3(4
    (6)7)1-2-11(8,9)10/h3H,1-
    2,5H2,(H,6,7)(H2,8,9,10)/
    t3-/m0/s1;
    DDOQBQRIEWHWBT-VKHMYHEASA-N    		 N[C@@H](CC[P](O)(O)=O)C(O)=O; C(CP(=O)(O
    )O)C(C(=O)O)N; N[CH](CC[P](O)(O)=O)C(O)=
    O; OP(=O)(CCC(C(O)=O)N)O; C(CP(=O)(O)O)[
    C@@H](C(=O)O)N    		 (2S)-2-amino-4-phosphonobutanoic acid
    19184 E7Q
    CHEMBL4963274
    ZINC000005190032    		 6 C16 H19 Cl N2 O4 InChI=1S/C16H19ClN2O4/c1-
    2-3-4-5-14(20)19(23)13-10
    -15(21)18(16(13)22)12-8-6
    -11(17)7-9-12/h6-9,13,23H
    ,2-5,10H2,1H3/t13-/m0/s1;
    ZAMVBYSBDZJLIX-ZDUSSCGKSA-N    		 CCCCCC(=O)N([C@H]1CC(=O)N(C1=O)c2ccc(cc2
    )Cl)O; CCCCCC(=O)N(O)[CH]1CC(=O)N(C1=O)c
    2ccc(Cl)cc2; CCCCCC(=O)N(C1CC(=O)N(C1=O)
    c2ccc(cc2)Cl)O; CCCCCC(=O)N(O)[C@H]1CC(=
    O)N(C1=O)c2ccc(Cl)cc2    		 ~{N}-[(3~{S})-1-(4-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-~{N}-oxidanyl-hexanamide
    19185 E7R
    CHEMBL26455
    ZINC000000380547    		 1 C10 H14 N4 O2 InChI=1S/C10H14N4O2/c1-4-
    5-14-6-11-8-7(14)9(15)13(
    3)10(16)12(8)2/h6H,4-5H2,
    1-3H3;
    HGFWMGARSDHJFP-UHFFFAOYSA-N    		 CCCn1cnc2c1C(=O)N(C(=O)N2C)C; CCCn1cnc2N
    (C)C(=O)N(C)C(=O)c12    		 1,3-dimethyl-7-propyl-purine-2,6-dione
    19186 E7S
    CHEMBL1877161
    ZINC000000393885    		 4 C10 H12 N2 O InChI=1S/C10H12N2O/c1-6-3
    -8-9(4-7(6)2)12-10(5-13)1
    1-8/h3-4,13H,5H2,1-2H3,(H
    ,11,12);
    NLTYZPBQHXXZGL-UHFFFAOYSA-N    		 c21c(cc(C)c(c1)C)nc(CO)n2; Cc1cc2c(cc1C)
    nc([nH]2)CO; Cc1cc2[nH]c(CO)nc2cc1C    		 (5,6-dimethyl-1H-benzimidazol-2-yl)methanol
    19187 E7T
    CHEMBL3962413
    ZINC000115687217    		 1 C22 H19 F5 N2 O3 InChI=1S/C22H19F5N2O3/c1-
    2-10-9-21(32,22(25,26)27)
    20(12-8-13(23)18(24)19(31
    )17(10)12)29-15-5-3-4-14-
    11(15)6-7-16(30)28-14/h3-
    8,10,20,29,31-32H,2,9H2,1
    H3,(H,28,30)/t10-,20+,21-
    /m1/s1;
    VZPLUSXTJULLCS-SYQZRHMFSA-N    		 CCC1CC(C(c2c1c(c(c(c2)F)F)O)Nc3cccc4c3C=
    CC(=O)N4)(C(F)(F)F)O; CC[CH]1C[C](O)([CH
    ](Nc2cccc3NC(=O)C=Cc23)c4cc(F)c(F)c(O)c1
    4)C(F)(F)F; CC[C@@H]1C[C@@](O)([C@@H](Nc
    2cccc3NC(=O)C=Cc23)c4cc(F)c(F)c(O)c14)C(
    F)(F)F; CC[C@@H]1C[C@@]([C@H](c2c1c(c(c(
    c2)F)F)O)Nc3cccc4c3C=CC(=O)N4)(C(F)(F)F)
    O    		 5-[[(1S,2R,4R)-4-ethyl-6,7-bis(fluoranyl)-2,5-bis(oxidanyl)-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
    19188 E7U 0 C27 H44 O5 InChI=1S/C27H44O5/c1-14-7
    -10-27(31-13-14)15(2)21-2
    4(32-27)23(30)22-17-6-5-1
    6-11-19(28)20(29)12-26(16
    ,4)18(17)8-9-25(21,22)3/h
    14-24,28-30H,5-13H2,1-4H3
    /t14-,15-,16+,17-,18+,19-
    ,20-,21+,22-,23+,24+,25-,
    26+,27-/m0/s1;
    COVOPPXLDJVUSC-VZPCYZMJSA-N    		 C[C@H]1CC[C@]2([C@H]([C@@H]3[C@@H](O2)[C
    @@H]([C@H]4[C@]3(CC[C@@H]5[C@@H]4CC[C@H]
    6[C@]5(C[C@@H]([C@H](C6)O)O)C)C)O)C)OC1;
    CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC
    (C(C6)O)O)C)C)O)C)OC1; C[CH]1CC[C]2(OC1)
    O[CH]3[CH](O)[CH]4[CH]5CC[CH]6C[CH](O)[C
    H](O)C[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C;
    C[C@H]1CC[C@]2(OC1)O[C@H]3[C@H](O)[C@@H]
    4[C@H]5CC[C@@H]6C[C@H](O)[C@@H](O)C[C@@]
    6(C)[C@@H]5CC[C@@]4(C)[C@@H]3[C@@H]2C    		 (1S,2R,3R,4R,5'S,6S,7S,8S,9R,12R,13R,15S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-3,15,16-triol
    19189 E7V 1 C25 H19 Br Cl2 N2 O3 S InChI=1S/C25H19BrCl2N2O3S
    /c1-29(2)24(31)15-5-3-14(
    4-6-15)13-30-22-11-17(34-
    16-7-8-20(27)21(28)10-16)
    9-19(26)18(22)12-23(30)25
    (32)33/h3-12H,13H2,1-2H3,
    (H,32,33);
    MJYFVDNMTKLGTH-UHFFFAOYSA-N    		 CN(C)C(=O)c1ccc(cc1)Cn2c3cc(cc(c3cc2C(=O
    )O)Br)Sc4ccc(c(c4)Cl)Cl; CN(C)C(=O)c1ccc
    (Cn2c(cc3c(Br)cc(Sc4ccc(Cl)c(Cl)c4)cc23)
    C(O)=O)cc1; c32c(cc(Sc1cc(c(Cl)cc1)Cl)cc
    2Br)n(c(c3)C(O)=O)Cc4ccc(cc4)C(=O)N(C)C    		 4-bromo-6-[(3,4-dichlorophenyl)sulfanyl]-1-{[4-(dimethylcarbamoyl)phenyl]methyl}-1H-indole-2-carboxylic acid
    19190 E7W
    CHEMBL4163988    		 1 C22 H25 N5 O2 InChI=1S/C22H25N5O2/c23-1
    3-14-6-5-7-15(12-14)24-20
    -16-8-1-3-10-18(16)25-22(
    27-20)26-19-11-4-2-9-17(1
    9)21(28)29/h1,3,5-8,10,12
    ,17,19H,2,4,9,11,13,23H2,
    (H,28,29)(H2,24,25,26,27)
    /t17-,19+/m1/s1;
    HGCXJWRMCKMKEG-MJGOQNOKSA-N    		 c1ccc2c(c1)c(nc(n2)NC3CCCCC3C(=O)O)Nc4cc
    cc(c4)CN; c1ccc2c(c1)c(nc(n2)N[C@H]3CCCC
    [C@H]3C(=O)O)Nc4cccc(c4)CN; NCc1cccc(Nc2
    nc(N[C@H]3CCCC[C@H]3C(O)=O)nc4ccccc24)c1
    ; NCc1cccc(Nc2nc(N[CH]3CCCC[CH]3C(O)=O)n
    c4ccccc24)c1    		 (1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
    19191 E7X 0 C16 H25 N7 O6 InChI=1S/C16H25N7O6/c17-8
    (16(27)28)1-2-22(3-4-24)5
    -9-11(25)12(26)15(29-9)23
    -7-21-10-13(18)19-6-20-14
    (10)23/h6-9,11-12,15,24-2
    6H,1-5,17H2,(H,27,28)(H2,
    18,19,20)/t8-,9+,11+,12+,
    15+/m0/s1;
    OHBJWDDPDJOYBP-OPYVMVOTSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CN(CCO)CC[CH]
    ([NH3+])C([O-])=O)[CH](O)[CH]3O; c1nc(c2
    c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)
    CN(CC[C@@H](C(=O)[O-])[NH3+])CCO)O)O)N;
    Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN(CCO)CC[
    C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]3O;
    c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O
    )[O-])[NH3+])CCO)O)O)N    		 (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-azaniumyl-butanoate
    19192 E7Y
    CHEMBL15848
    ZINC000003809850    		 2 C22 H37 N O2 InChI=1S/C22H37NO2/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16-17-18-19-22(25)2
    3-20-21-24/h6-7,9-10,12-1
    3,15-16,24H,2-5,8,11,14,1
    7-21H2,1H3,(H,23,25)/b7-6
    -,10-9-,13-12-,16-15-;
    LGEQQWMQCRIYKG-DOFZRALJSA-N    		 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
    ; CCCCC\C=C/C/C=C\C\C=C/C\C=C/CCCC(=O)NC
    CO; C(=O)(NCCO)CCC[C@H]=CC\C=C/C[C@H]=CC
    [C@H]=CCCCCC; CCCCCC=CCC=CCC=CCC=CCCCC(=
    O)NCCO    		 (5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide;
    N-arachidonoylethanolamine
    19193 E7Z
    CHEMBL177366    		 1 C7 H7 N O4 InChI=1S/C7H7NO4/c1-8-3-6
    (10)5(9)2-4(8)7(11)12/h2-
    3,10H,1H3,(H,11,12);
    XWHROGRDGWNCHV-UHFFFAOYSA-N    		 CN1C=C(O)C(=O)C=C1C(O)=O; CN1C=C(C(=O)C=
    C1C(=O)O)O    		 1-methyl-5-oxidanyl-4-oxidanylidene-pyridine-2-carboxylic acid
    19194 E80
    CHEMBL1688383
    ZINC000066114297    		 2 C21 H28 N2 O3 InChI=1S/C21H28N2O3/c1-6-
    23(20-10-7-16(12-22-20)21
    (24)25)17-8-9-18(15(4)5)1
    9(11-17)26-13-14(2)3/h7-1
    2,14-15H,6,13H2,1-5H3,(H,
    24,25);
    JUCWZKDTWSKUAW-UHFFFAOYSA-N    		 CCN(c1ccc(c(c1)OCC(C)C)C(C)C)c2ccc(cn2)C
    (=O)O; CCN(c1ccc(C(C)C)c(OCC(C)C)c1)c2cc
    c(cn2)C(O)=O    		 6-[ethyl-[3-(2-methylpropoxy)-4-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid
    19195 E81 1 C12 H9 N O5 S InChI=1S/C12H9NO5S/c14-7-
    8-1-3-9(4-2-8)18-12(15)10
    -5-6-11(19-10)13(16)17/h1
    -6,14H,7H2;
    OFKWTDNFZOSQNL-UHFFFAOYSA-N    		 OCc1ccc(OC(=O)c2sc(cc2)[N+]([O-])=O)cc1;
    c1cc(ccc1CO)OC(=O)c2ccc(s2)[N+](=O)[O-]    		 [4-(hydroxymethyl)phenyl] 5-nitrothiophene-2-carboxylate
    19196 E82
    CHEMBL4161639    		 1 C24 H24 N2 O InChI=1S/C24H24N2O/c25-16
    -17-6-3-9-19(14-17)20-10-
    4-11-21(15-20)24(27)26-23
    -13-5-8-18-7-1-2-12-22(18
    )23/h1-4,6-7,9-12,14-15,2
    3H,5,8,13,16,25H2,(H,26,2
    7)/t23-/m0/s1;
    ONRUCWPTBOHFGA-QHCPKHFHSA-N    		 NCc1cccc(c1)c2cccc(c2)C(=O)N[C@H]3CCCc4c
    cccc34; c1ccc2c(c1)CCC[C@@H]2NC(=O)c3ccc
    c(c3)c4cccc(c4)CN; NCc1cccc(c1)c2cccc(c2
    )C(=O)N[CH]3CCCc4ccccc34; c1ccc2c(c1)CCC
    C2NC(=O)c3cccc(c3)c4cccc(c4)CN    		 3-[3-(aminomethyl)phenyl]-~{N}-[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
    19197 E83 1 C23 H19 N3 O6 S InChI=1S/C23H19N3O6S/c1-1
    5(27)21(22(28)16-8-3-2-4-
    9-16)25-24-17-10-7-11-18(
    14-17)33(31,32)26-20-13-6
    -5-12-19(20)23(29)30/h2-1
    4,24,26H,1H3,(H,29,30)/b2
    5-21+;
    SOWABNTWBBBOPH-NJNXFGOHSA-N    		 CC(=O)C(=N\Nc1cccc(c1)[S](=O)(=O)Nc2cccc
    c2C(O)=O)/C(=O)c3ccccc3; CC(=O)C(=NNc1cc
    cc(c1)[S](=O)(=O)Nc2ccccc2C(O)=O)C(=O)c3
    ccccc3; CC(=O)C(=NNc1cccc(c1)S(=O)(=O)Nc
    2ccccc2C(=O)O)C(=O)c3ccccc3; CC(=O)/C(=N
    \Nc1cccc(c1)S(=O)(=O)Nc2ccccc2C(=O)O)/C(
    =O)c3ccccc3    		 2-[[3-[(2E)-2-[1,3-bis(oxidanylidene)-1-phenyl-butan-2-ylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid
    19198 E84
    CHEMBL305881
    ZINC000025756875    		 36 C19 H27 N O3 InChI=1S/C19H27NO3/c21-18
    (23-16-13-20-11-14-22-15-
    12-20)19(9-5-2-6-10-19)17
    -7-3-1-4-8-17/h1,3-4,7-8H
    ,2,5-6,9-16H2;
    RQHKZUBCUZVZEF-UHFFFAOYSA-N    		 O=C(OCCN1CCOCC1)C2(CCCCC2)c3ccccc3; c1cc
    c(cc1)C2(CCCCC2)C(=O)OCCN3CCOCC3    		 2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate;
    PRE-084
    19199 E85
    CHEMBL4176772    		 6 C18 H17 N7 O InChI=1S/C18H17N7O/c19-9-
    11-3-1-4-12(7-11)23-18-15
    -16(20-10-21-17(15)24-25-
    18)22-13-5-2-6-14(26)8-13
    /h1-8,10,26H,9,19H2,(H3,2
    0,21,22,23,24,25);
    OUMZUIUUJCKLOT-UHFFFAOYSA-N    		 c1cc(cc(c1)Nc2c3c([nH]n2)ncnc3Nc4cccc(c4
    )O)CN; NCc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O
    )c4)c23)c1    		 3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
    19200 E86
    CHEMBL571038
    ZINC000044667947    		 1 C24 H22 Cl N5 O2 InChI=1S/C24H22ClN5O2/c1-
    15-12-27-24(29-19-10-6-5-
    9-18(19)25)30-22(15)17-11
    -20(26-13-17)23(32)28-21(
    14-31)16-7-3-2-4-8-16/h2-
    13,21,26,31H,14H2,1H3,(H,
    28,32)(H,27,29,30)/t21-/m
    1/s1;
    AICUOEJPCSKION-OAQYLSRUSA-N    		 Cc1cnc(nc1c2cc([nH]c2)C(=O)NC(CO)c3ccccc
    3)Nc4ccccc4Cl; Cc1cnc(Nc2ccccc2Cl)nc1c3c
    [nH]c(c3)C(=O)N[CH](CO)c4ccccc4; Clc1ccc
    cc1Nc2ncc(c(n2)c4cc(C(=O)NC(c3ccccc3)CO)
    nc4)C; Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H]
    (CO)c3ccccc3)Nc4ccccc4Cl; Cc1cnc(Nc2cccc
    c2Cl)nc1c3c[nH]c(c3)C(=O)N[C@H](CO)c4ccc
    cc4    		 4-{2-[(2-chlorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
    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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