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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    18201
    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
    18202
    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
    18203
    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
    18204
    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
    18205
    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
    18206
    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
    18207
    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
    18208
    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
    18209
    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
    18210
    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
    18211
    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
    18212
    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
    18213
    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
    18214
    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
    18215
    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
    18216
    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
    18217
    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
    18218
    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
    18219
    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
    18220
    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
    18221
    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
    18222
    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
    18223
    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
    18224
    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
    18225
    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
    18226
    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
    18227
    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
    18228
    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
    18229
    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
    18230
    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
    18231
    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
    18232
    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
    18233
    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
    18234
    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
    18235
    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
    18236
    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
    18237
    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
    18238
    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
    18239
    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
    18240
    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
    18241
    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
    18242
    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
    18243
    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
    18244
    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
    18245
    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
    18246
    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
    18247
    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
    18248
    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
    18249
    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
    18250
    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
    18251
    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
    18252
    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
    18253
    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
    18254
    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
    18255
    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
    18256
    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
    18257
    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
    18258
    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
    18259
    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
    18260
    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
    18261
    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
    18262
    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
    18263
    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
    18264
    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
    18265
    E5E    		 12 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
    18266
    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
    18267
    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
    18268
    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
    18269
    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
    18270
    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
    18271
    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
    18272
    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
    18273
    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
    18274
    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
    18275
    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
    18276
    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
    18277
    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
    18278
    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
    18279
    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
    18280
    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
    18281
    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
    18282
    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
    18283
    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
    18284
    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
    18285
    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
    18286
    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
    18287
    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
    18288
    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
    18289
    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
    18290
    E64
    DB04276    		 55 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
    18291
    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
    18292
    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
    18293
    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
    18294
    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
    18295
    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
    18296
    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
    18297
    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
    18298
    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
    18299
    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
    18300
    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
    18301
    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
    18302
    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
    18303
    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
    18304
    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
    18305
    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
    18306
    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
    18307
    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
    18308
    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
    18309
    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
    18310
    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
    18311
    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
    18312
    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
    18313
    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
    18314
    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
    18315
    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
    18316
    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
    18317
    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
    18318
    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
    18319
    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
    18320
    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
    18321
    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
    18322
    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
    18323
    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
    18324
    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
    18325
    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
    18326
    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
    18327
    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
    18328
    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
    18329
    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
    18330
    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
    18331
    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
    18332
    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
    18333
    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
    18334
    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
    18335
    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
    18336
    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
    18337
    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
    18338
    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
    18339
    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
    18340
    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
    18341
    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
    18342
    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
    18343
    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
    18344
    E7P
    CHEMBL33567
    ZINC000002033983    		 3 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
    18345
    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
    18346
    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
    18347
    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
    18348
    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
    18349
    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
    18350
    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
    18351
    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
    18352
    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
    18353
    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
    18354
    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
    18355
    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
    18356
    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
    18357
    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
    18358
    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
    18359
    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
    18360
    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
    18361
    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
    18362
    E87    		 3 C44 H85 N O6 S InChI=1S/C44H85NO6S/c1-4-
    7-10-13-16-18-20-22-25-28
    -31-34-43(48)50-37-41(51-
    44(49)35-32-29-26-23-21-1
    9-17-14-11-8-5-2)39-52-38
    -40(36-46)45-42(47)33-30-
    27-24-15-12-9-6-3/h40-41,
    46H,4-39H2,1-3H3,(H,45,47
    )/t40-,41-/m1/s1;
    XFKPIMKYVGTUPF-GYOJGHLZSA-N    		 C(CCCCCCCC)C(NC(CO)CSCC(OC(CCCCCCCCCCCCC
    )=O)COC(=O)CCCCCCCCCCCCC)=O; CCCCCCCCCCC
    CCC(=O)OCC(CSCC(CO)NC(=O)CCCCCCCCC)OC(=O
    )CCCCCCCCCCCCC; CCCCCCCCCCCCCC(=O)OC[CH]
    (CSC[CH](CO)NC(=O)CCCCCCCCC)OC(=O)CCCCCC
    CCCCCCC; CCCCCCCCCCCCCC(=O)OC[C@H](CSC[C
    @@H](CO)NC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCC
    CCC    		 (2R)-3-{[(2R)-2-(decanoylamino)-3-hydroxypropyl]sulfanyl}propane-1,2-diyl ditetradecanoate
    18363
    E88
    CHEMBL4169870    		 1 C20 H23 N5 O2 InChI=1S/C20H23N5O2/c1-12
    (2)17(19(26)27)24-20-23-1
    6-9-4-3-8-15(16)18(25-20)
    22-14-7-5-6-13(10-14)11-2
    1/h3-10,12,17H,11,21H2,1-
    2H3,(H,26,27)(H2,22,23,24
    ,25)/t17-/m0/s1;
    SBAJWMCMBZQORT-KRWDZBQOSA-N    		 CC(C)[C@@H](C(=O)O)Nc1nc2ccccc2c(n1)Nc3c
    ccc(c3)CN; CC(C)[CH](Nc1nc(Nc2cccc(CN)c2
    )c3ccccc3n1)C(O)=O; CC(C)C(C(=O)O)Nc1nc2
    ccccc2c(n1)Nc3cccc(c3)CN; CC(C)[C@H](Nc1
    nc(Nc2cccc(CN)c2)c3ccccc3n1)C(O)=O    		 (2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid
    18364
    E89
    CHEMBL487739
    DB07704
    ZINC000016051688    		 3 C18 H17 N5 O2 InChI=1S/C18H17N5O2/c1-25
    -11-5-2-10(3-6-11)4-7-12-
    15-13(17(24)23-18(19)22-1
    5)8-14-16(12)21-9-20-14/h
    2-3,5-6,8-9H,4,7H2,1H3,(H
    ,20,21)(H3,19,22,23,24);
    UKRVQKUVWNDGMN-UHFFFAOYSA-N    		 COc1ccc(CCc2c3nc[nH]c3cc4C(=O)NC(=Nc24)N
    )cc1; O=C1NC(=Nc3c1cc2c(ncn2)c3CCc4ccc(O
    C)cc4)N; COc1ccc(cc1)CCc2c3c(cc4c2N=C(NC
    4=O)N)[nH]cn3    		 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
    18365
    E8B
    CHEMBL4170258    		 3 C18 H22 N2 O InChI=1S/C18H22N2O/c1-13(
    2)9-18(21)20-17-8-4-7-16(
    11-17)15-6-3-5-14(10-15)1
    2-19/h3-8,10-11,13H,9,12,
    19H2,1-2H3,(H,20,21);
    ZTMBFIOZACRTLO-UHFFFAOYSA-N    		 CC(C)CC(=O)Nc1cccc(c1)c2cccc(c2)CN; CC(C
    )CC(=O)Nc1cccc(c1)c2cccc(CN)c2    		 ~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide
    18366
    E8C    		 1 C14 H19 F2 N3 O3 InChI=1S/C14H19F2N3O3/c1-
    8(2)5-12(13(20)19-22)18-1
    4(21)17-7-9-3-4-10(15)6-1
    1(9)16/h3-4,6,8,12,22H,5,
    7H2,1-2H3,(H,19,20)(H2,17
    ,18,21)/t12-/m1/s1;
    IJLRZCJOVWWKMB-GFCCVEGCSA-N    		 CC(C)C[CH](NC(=O)NCc1ccc(F)cc1F)C(=O)NO;
    CC(C)C[C@@H](NC(=O)NCc1ccc(F)cc1F)C(=O)
    NO; CC(C)CC(C(=O)NO)NC(=O)NCc1ccc(cc1F)F
    ; CC(C)C[C@H](C(=O)NO)NC(=O)NCc1ccc(cc1F
    )F    		 (2R)-2-[[2,4-bis(fluoranyl)phenyl]methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
    18367
    E8D    		 3 C18 H13 F2 N5 O2 InChI=1S/C18H13F2N5O2/c19
    -12-6-10(7-13(20)16(12)27
    )22-18-21-8-14-17(24-18)2
    5(9-15(26)23-14)11-4-2-1-
    3-5-11/h1-8,27H,9H2,(H,23
    ,26)(H,21,22,24);
    LGIWSHCSALMSPR-UHFFFAOYSA-N    		 c23cnc(Nc1cc(c(c(c1)F)O)F)nc2N(CC(N3)=O)
    c4ccccc4; c1ccc(cc1)N2CC(=O)Nc3c2nc(nc3)
    Nc4cc(c(c(c4)F)O)F; Oc1c(F)cc(Nc2ncc3NC(
    =O)CN(c4ccccc4)c3n2)cc1F    		 2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-phenyl-7,8-dihydropteridin-6(5H)-one
    18368
    E8E    		 3 C30 H38 N4 O5 InChI=1S/C30H38N4O5/c1-20
    (2)17-25(33-26(35)14-13-2
    1-9-5-3-6-10-21)29(38)34-
    24(18-23-15-16-31-28(23)3
    7)27(36)30(39)32-19-22-11
    -7-4-8-12-22/h3-14,20,23-
    25,27,36H,15-19H2,1-2H3,(
    H,31,37)(H,32,39)(H,33,35
    )(H,34,38)/b14-13+/t23-,2
    4-,25-,27+/m0/s1;
    VGTVWUUFUCDHSP-BXCMFHCISA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)[C@H](C(=O)NCc2ccccc2)O)NC(=O)/C=C/c3c
    cccc3; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C(=O
    )NCc2ccccc2)O)NC(=O)C=Cc3ccccc3; CC(C)C[
    CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2C
    CNC2=O)[CH](O)C(=O)NCc3ccccc3; CC(C)C[C@
    H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@
    @H]2CCNC2=O)[C@@H](O)C(=O)NCc3ccccc3    		 (2~{S})-4-methyl-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide
    18369
    E8F
    CHEMBL3765592
    ZINC000653795267    		 1 C16 H25 N3 O3 InChI=1S/C16H25N3O3/c1-10
    (2)7-14(15(20)19-22)18-16
    (21)17-9-13-6-5-11(3)12(4
    )8-13/h5-6,8,10,14,22H,7,
    9H2,1-4H3,(H,19,20)(H2,17
    ,18,21)/t14-/m0/s1;
    OPDKYCNMBLFHGN-AWEZNQCLSA-N    		 CC(C)C[CH](NC(=O)NCc1ccc(C)c(C)c1)C(=O)N
    O; Cc1ccc(cc1C)CNC(=O)NC(CC(C)C)C(=O)NO;
    Cc1ccc(cc1C)CNC(=O)N[C@@H](CC(C)C)C(=O)
    NO; CC(C)C[C@H](NC(=O)NCc1ccc(C)c(C)c1)C
    (=O)NO    		 (2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
    18370
    E8G
    CHEMBL3763918
    ZINC000653810030    		 1 C16 H25 N3 O3 InChI=1S/C16H25N3O3/c1-10
    (2)8-14(15(20)19-22)18-16
    (21)17-9-13-7-5-6-11(3)12
    (13)4/h5-7,10,14,22H,8-9H
    2,1-4H3,(H,19,20)(H2,17,1
    8,21)/t14-/m0/s1;
    OHCMBYBSFAJCOD-AWEZNQCLSA-N    		 CC(C)C[CH](NC(=O)NCc1cccc(C)c1C)C(=O)NO;
    Cc1cccc(c1C)CNC(=O)NC(CC(C)C)C(=O)NO; C
    c1cccc(c1C)CNC(=O)N[C@@H](CC(C)C)C(=O)NO
    ; CC(C)C[C@H](NC(=O)NCc1cccc(C)c1C)C(=O)
    NO    		 (2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
    18371
    E8H
    CHEMBL4566742    		 6 C27 H32 N4 O6 InChI=1S/C27H32N4O6/c1-36
    -21-8-7-17(15-22(21)37-2)
    26-19-5-3-4-6-20(19)27(35
    )31(28-26)18-11-13-29(14-
    12-18)25(34)16-30-23(32)9
    -10-24(30)33/h3-4,7-8,15,
    18-20H,5-6,9-14,16H2,1-2H
    3/t19-,20+/m0/s1;
    BLRZNXZBGGTDMQ-VQTJNVASSA-N    		 COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(
    =O)CCC4=O)C(=O)[CH]5CC=CC[CH]25; COc1ccc
    (cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CCC4
    =O)C(=O)[C@@H]5CC=CC[C@H]25; COc1ccc(cc1
    OC)C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCN(
    CC4)C(=O)CN5C(=O)CCC5=O; COc1ccc(cc1OC)C
    2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)C(=O)CN5C
    (=O)CCC5=O    		 1-(2-{4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione
    18372
    E8I
    CHEMBL5196142    		 1 C23 H22 N6 O4 InChI=1S/C23H22N6O4/c24-2
    2-28-19-17(12-13-25-19)20
    (29-22)33-16-9-7-15(8-10-
    16)26-23(32)27-18(21(30)3
    1)11-6-14-4-2-1-3-5-14/h1
    -5,7-10,12-13,18H,6,11H2,
    (H,30,31)(H2,26,27,32)(H3
    ,24,25,28,29)/t18-/m0/s1;
    PCOWASOBSDEANU-SFHVURJKSA-N    		 Nc1nc2[nH]ccc2c(Oc3ccc(NC(=O)N[C@@H](CCc
    4ccccc4)C(O)=O)cc3)n1; Nc1nc2[nH]ccc2c(O
    c3ccc(NC(=O)N[CH](CCc4ccccc4)C(O)=O)cc3)
    n1; O=C(O)C(CCc1ccccc1)NC(=O)Nc1ccc(cc1)
    Oc1nc(N)nc2[NH]ccc21; c1ccc(cc1)CCC(C(=O
    )O)NC(=O)Nc2ccc(cc2)Oc3c4cc[nH]c4nc(n3)N
    ; c1ccc(cc1)CC[C@@H](C(=O)O)NC(=O)Nc2ccc
    (cc2)Oc3c4cc[nH]c4nc(n3)N    		 (2S)-2-[({4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}carbamoyl)amino]-4-phenylbutanoic acid
    18373
    E8J    		 1 C21 H31 N5 O5 InChI=1S/C21H31N5O5/c1-3-
    4-5-6-14(12-16(27)25-30)2
    1(29)26-15-8-7-13(11-15)1
    7(26)19(28)24-18-20(31-2)
    23-10-9-22-18/h9-10,13-15
    ,17,30H,3-8,11-12H2,1-2H3
    ,(H,25,27)(H,22,24,28)/t1
    3-,14+,15+,17-/m0/s1;
    JIGFOUXSTZPRRF-HWMZRRJGSA-N    		 C(CC(NO)=O)(C(=O)N2C1CCC(C1)C2C(=O)Nc3nc
    cnc3OC)CCCCC; CCCCC[C@H](CC(=O)NO)C(=O)N
    1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Nc3nccnc3
    OC; CCCCC[C@H](CC(=O)NO)C(=O)N1[C@@H]2CC
    [C@@H](C2)[C@H]1C(=O)Nc3c(nccn3)OC; CCCC
    CC(CC(=O)NO)C(=O)N1C2CCC(C2)C1C(=O)Nc3c(
    nccn3)OC; CCCCC[CH](CC(=O)NO)C(=O)N1[CH]
    2CC[CH](C2)[CH]1C(=O)Nc3nccnc3OC    		 (1R,3S,4S)-2-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl}-N-(3-methoxypyrazin-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
    18374
    E8K    		 1 C23 H27 N3 O4 S InChI=1S/C23H27N3O4S/c27-
    23(21-16-24-22-9-5-4-8-20
    (21)22)30-17-18-10-13-26(
    14-11-18)15-12-25-31(28,2
    9)19-6-2-1-3-7-19/h1-9,16
    ,18,24-25H,10-15,17H2;
    IAUOQYCDFSEWNE-UHFFFAOYSA-N    		 O=C(OCC1CCN(CCN[S](=O)(=O)c2ccccc2)CC1)c
    3c[nH]c4ccccc34; c1ccc(cc1)S(=O)(=O)NCCN
    2CCC(CC2)COC(=O)c3c[nH]c4c3cccc4    		 [1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 1~{H}-indole-3-carboxylate
    18375
    E8L    		 1 C20 H26 N2 O4 InChI=1S/C20H26N2O4/c1-5-
    22(19-9-6-15(13-21-19)20(
    23)24)16-7-8-17(14(2)3)18
    (12-16)26-11-10-25-4/h6-9
    ,12-14H,5,10-11H2,1-4H3,(
    H,23,24);
    VVNCNFPVMMKHFN-UHFFFAOYSA-N    		 CCN(c1ccc(c(c1)OCCOC)C(C)C)c2ccc(cn2)C(=
    O)O; CCN(c1ccc(C(C)C)c(OCCOC)c1)c2ccc(cn
    2)C(O)=O    		 6-[ethyl-[3-(2-methoxyethoxy)-4-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid
    18376
    E8M    		 1 C17 H30 N4 O3 InChI=1S/C17H30N4O3/c1-21
    (2)12-15-18-17(24-20-15)1
    4(11-16(22)19-23)10-6-9-1
    3-7-4-3-5-8-13/h13-14,23H
    ,3-12H2,1-2H3,(H,19,22)/t
    14-/m0/s1;
    ILYORWQDLYKJJF-AWEZNQCLSA-N    		 CN(C)Cc1noc(n1)[C@@H](CCCC2CCCCC2)CC(=O)
    NO; C(N(C)C)c1nc(on1)C(CCCC2CCCCC2)CC(NO
    )=O; CN(C)Cc1nc(on1)[C@@H](CCCC2CCCCC2)C
    C(=O)NO; CN(C)Cc1nc(on1)C(CCCC2CCCCC2)CC
    (=O)NO; CN(C)Cc1noc(n1)[CH](CCCC2CCCCC2)
    CC(=O)NO    		 (3S)-6-cyclohexyl-3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyhexanamide
    18377
    E8N
    ZINC000001699426    		 15 C9 H18 InChI=1S/C9H18/c1-3-9(2)7
    -5-4-6-8-9/h3-8H2,1-2H3;
    YPJRYQGOKHKNKZ-UHFFFAOYSA-N    		 CCC1(C)CCCCC1; CCC1(CCCCC1)C 1-ethyl-1-methyl-cyclohexane
    18378
    E8O
    CHEMBL3425765
    ZINC000208972471    		 1 C21 H28 N2 O3 InChI=1S/C21H28N2O3/c1-6-
    23(20-10-7-16(12-22-20)21
    (24)25)17-8-9-19(26-13-14
    (2)3)18(11-17)15(4)5/h7-1
    2,14-15H,6,13H2,1-5H3,(H,
    24,25);
    QNFFQLHRCGJHHN-UHFFFAOYSA-N    		 CCN(c1ccc(c(c1)C(C)C)OCC(C)C)c2ccc(cn2)C
    (=O)O; CCN(c1ccc(OCC(C)C)c(c1)C(C)C)c2cc
    c(cn2)C(O)=O    		 6-[ethyl-[4-(2-methylpropoxy)-3-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid
    18379
    E8P    		 1 C24 H33 N3 O6 InChI=1S/C24H33N3O6/c1-2-
    3-5-10-17(14-19(28)26-33)
    23(30)27-18-12-11-16(13-1
    8)21(27)22(29)25-20(24(31
    )32)15-8-6-4-7-9-15/h4,6-
    9,16-18,20-21,33H,2-3,5,1
    0-14H2,1H3,(H,25,29)(H,26
    ,28)(H,31,32)/t16-,17+,18
    +,20-,21-/m0/s1;
    ZLHWZWQYBXYOER-SOMHSPELSA-N    		 C(CC(NO)=O)(C(=O)N2C1CCC(C1)C2C(=O)NC(C(
    O)=O)c3ccccc3)CCCCC; CCCCC[C@H](CC(=O)NO
    )C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[
    C@H](C(O)=O)c3ccccc3; CCCCC[CH](CC(=O)NO
    )C(=O)N1[CH]2CC[CH](C2)[CH]1C(=O)N[CH](C
    (O)=O)c3ccccc3; CCCCCC(CC(=O)NO)C(=O)N1C
    2CCC(C2)C1C(=O)NC(c3ccccc3)C(=O)O; CCCCC
    [C@H](CC(=O)NO)C(=O)N1[C@@H]2CC[C@@H](C2
    )[C@H]1C(=O)N[C@@H](c3ccccc3)C(=O)O    		 (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid
    18380
    E8Q    		 2 C37 H74 N O7 P InChI=1S/C37H74NO7P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    3-25-27-29-36(39)43-33-35
    (34-44-46(41,42)32-31-38)
    45-37(40)30-28-26-24-22-2
    0-18-16-14-12-10-8-6-4-2/
    h35H,3-34,38H2,1-2H3,(H,4
    1,42)/t35-/m0/s1;
    BZYHDQIJHNPDON-DHUJRADRSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)C
    CN)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCC
    CC(=O)OCC(COP(=O)(CCN)O)OC(=O)CCCCCCCCCC
    CCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(
    =O)(CCN)O)OC(=O)CCCCCCCCCCCCCCC; CCCCCCC
    CCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)CCN)OC
    (=O)CCCCCCCCCCCCCCC    		 2-azanylethyl-[(2~{S})-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid
    18381
    E8R    		 1 C16 H25 N3 O3 InChI=1S/C16H25N3O3/c1-10
    (2)7-14(15(20)19-22)18-16
    (21)17-9-13-6-5-11(3)12(4
    )8-13/h5-6,8,10,14,22H,7,
    9H2,1-4H3,(H,19,20)(H2,17
    ,18,21)/t14-/m1/s1;
    OPDKYCNMBLFHGN-CQSZACIVSA-N    		 CC(C)C[CH](NC(=O)NCc1ccc(C)c(C)c1)C(=O)N
    O; Cc1ccc(cc1C)CNC(=O)NC(CC(C)C)C(=O)NO;
    Cc1ccc(cc1C)CNC(=O)N[C@H](CC(C)C)C(=O)N
    O; CC(C)C[C@@H](NC(=O)NCc1ccc(C)c(C)c1)C
    (=O)NO    		 (2R)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
    18382
    E8S
    CHEMBL282896
    ZINC000013440789    		 1 C22 H22 N2 O7 S2 InChI=1S/C22H22N2O7S2/c1-
    29-16-5-7-18(8-6-16)33(27
    ,28)24(13-15-4-9-20-21(11
    -15)31-14-30-20)19(22(25)
    23-26)12-17-3-2-10-32-17/
    h2-11,19,26H,12-14H2,1H3,
    (H,23,25)/t19-/m1/s1;
    PGEHBYYTLWHQOM-LJQANCHMSA-N    		 c1cc(ccc1OC)S(=O)(N(C(Cc2cccs2)C(NO)=O)C
    c4ccc3OCOc3c4)=O; COc1ccc(cc1)[S](=O)(=O
    )N(Cc2ccc3OCOc3c2)[CH](Cc4sccc4)C(=O)NO;
    COc1ccc(cc1)S(=O)(=O)N(Cc2ccc3c(c2)OCO3
    )[C@H](Cc4cccs4)C(=O)NO; COc1ccc(cc1)[S]
    (=O)(=O)N(Cc2ccc3OCOc3c2)[C@H](Cc4sccc4)
    C(=O)NO; COc1ccc(cc1)S(=O)(=O)N(Cc2ccc3c
    (c2)OCO3)C(Cc4cccs4)C(=O)NO    		 N~2~-[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-3-thiophen-2-yl-D-alaninamide
    18383
    E8T    		 2 C29 H40 N2 O5 InChI=1S/C29H40N2O5/c1-3-
    16-12-18-13-20-19-6-4-8-2
    4(34)30-11-5-7-21-28(35)2
    7(29(36)31-21)22(32)10-9-
    17(19)14-23(33)26(20)25(1
    8)15(16)2/h4,8-10,15-21,2
    3,25-26,32-33H,3,5-7,11-1
    4H2,1-2H3,(H,30,34)(H,31,
    36)/b8-4-,10-9+,27-22-/t1
    5-,16+,17+,18+,19-,20+,21
    -,23-,25+,26-/m0/s1;
    OISJWCVQNCEVJJ-CRQYIVFNSA-N    		 CCC1CC2CC3C4CC=CC(=O)NCCCC5C(=O)C(=C(C=C
    C4CC(C3C2C1C)O)O)C(=O)N5; CC[C@@H]1C[C@@
    H]2C[C@@H]3[C@H]4C/C=C\C(=O)NCCC[C@H]5C(
    =O)/C(=C(\C=C\[C@@H]4C[C@@H]([C@H]3[C@@H
    ]2[C@H]1C)O)/O)/C(=O)N5; CC[CH]1C[CH]2C[
    CH]3[CH]4CC=CC(=O)NCCC[CH]5NC(=O)C(=C(O)
    C=C[CH]4C[CH](O)[CH]3[CH]2[CH]1C)C5=O; C
    C[C@@H]1C[C@@H]2C[C@@H]3[C@H]4C\C=C/C(=O
    )NCCC[C@@H]5NC(=O)\C(=C(O)\C=C\[C@@H]4C[
    C@H](O)[C@H]3[C@@H]2[C@H]1C)C5=O    		 (1Z,3E,5S,7S,8R,9S,10S,11R,13R,15R,16S,18Z,25S)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-20,27,28-trione;
    10-epi-deOH-HSAF
    18384
    E8U    		 8 C7 H10 O6 InChI=1S/C7H10O6/c8-4(1-2
    -6(10)11)3-5(9)7(12)13/h4
    ,8H,1-3H2,(H,10,11)(H,12,
    13)/t4-/m1/s1;
    HNOAJOYERZTSNK-SCSAIBSYSA-N    		 C(CC(=O)O)[C@H](CC(=O)C(=O)O)O; O[CH](CC
    C(O)=O)CC(=O)C(O)=O; O[C@H](CCC(O)=O)CC(
    =O)C(O)=O; C(CC(=O)O)C(CC(=O)C(=O)O)O; O
    =C(C(=O)O)CC(O)CCC(=O)O    		 (4R)-4-oxidanyl-2-oxidanylidene-heptanedioic acid
    18385
    E8V
    CHEMBL4436323    		 3 C17 H10 F4 N2 O2 InChI=1S/C17H10F4N2O2/c18
    -11-2-7(3-12(19)15(11)24)
    9-1-10(17(22)23-6-9)8-4-1
    3(20)16(25)14(21)5-8/h1-6
    ,24-25H,(H2,22,23);
    FFWVPGLOKRROCI-UHFFFAOYSA-N    		 c1c(cc(c(c1F)O)F)c2cc(c(nc2)N)c3cc(c(c(c
    3)F)O)F; c1(cnc(N)c(c1)c2cc(c(c(c2)F)O)F
    )c3cc(c(c(c3)F)O)F; Nc1ncc(cc1c2cc(F)c(O
    )c(F)c2)c3cc(F)c(O)c(F)c3    		 4,4'-(2-aminopyridine-3,5-diyl)bis(2,6-difluorophenol)
    18386
    E8W    		 2 C5 H13 O3 P InChI=1S/C5H13O3P/c1-5(2)
    8-9(4,6)7-3/h5H,1-4H3/t9-
    /m0/s1;
    GDBDOLDINYFAKS-VIFPVBQESA-N    		 CC(C)O[P@](=O)(C)OC; CO[P](C)(=O)OC(C)C;
    CC(C)OP(=O)(C)OC; CO[P@](C)(=O)OC(C)C    		 2-[methoxy(methyl)phosphoryl]oxypropane
    18387
    E8X    		 6 C12 H23 N O4 InChI=1S/C12H23NO4/c1-2-3
    -4-5-6-8-10(12(16)17)11(1
    5)9(14)7-13-8/h8-11,13-15
    H,2-7H2,1H3,(H,16,17)/t8-
    ,9+,10-,11-/m0/s1;
    RRWNAAJMVJWKAM-VLEAKVRGSA-N    		 CCCCCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1C(
    O)=O; CCCCCC[C@H]1[C@@H]([C@H]([C@@H](CN
    1)O)O)C(=O)O; CCCCCC[CH]1NC[CH](O)[CH](O
    )[CH]1C(O)=O; CCCCCCC1C(C(C(CN1)O)O)C(=O
    )O    		 (2~{S},3~{S},4~{R},5~{R})-2-hexyl-4,5-bis(oxidanyl)piperidine-3-carboxylic acid
    18388
    E8Y    		 2 C16 H12 F3 N3 InChI=1S/C16H12F3N3/c17-1
    6(18,19)12-4-2-5-13(7-12)
    21-15-6-1-3-11-8-22(10-20
    )9-14(11)15/h1-7,21H,8-9H
    2;
    YMCWQMXCTIOSFB-UHFFFAOYSA-N    		 FC(F)(F)c1cccc(Nc2cccc3CN(Cc23)C#N)c1; c
    1cc(cc(c1)Nc2cccc3c2CN(C3)C#N)C(F)(F)F;
    FC(F)(F)c1cc(ccc1)Nc1cccc2CN(Cc21)C#N    		 4-[3-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile
    18389
    E8Z
    CHEMBL4209203    		 2 C18 H15 N O3 InChI=1S/C18H15NO3/c1-11-
    7-8-13(9-12(11)2)19-18(21
    )15-10-22-16-6-4-3-5-14(1
    6)17(15)20/h3-10H,1-2H3,(
    H,19,21);
    WDCZOLPCRVTBPH-UHFFFAOYSA-N    		 Cc1ccc(cc1C)NC(=O)C2=COc3ccccc3C2=O; Cc1
    ccc(NC(=O)C2=COc3ccccc3C2=O)cc1C    		 ~{N}-(3,4-dimethylphenyl)-4-oxidanylidene-chromene-3-carboxamide
    18390
    E90
    CHEMBL2011156
    ZINC000084619800    		 1 C12 H11 N3 O3 S2 InChI=1S/C12H11N3O3S2/c13
    -20(17,18)10-4-2-9(3-5-10
    )11(16)8-19-12-14-6-1-7-1
    5-12/h1-7H,8H2,(H2,13,17,
    18);
    GQFCFNQXNFZIFC-UHFFFAOYSA-N    		 O=S(=O)(N)c2ccc(C(=O)CSc1ncccn1)cc2; N[S
    ](=O)(=O)c1ccc(cc1)C(=O)CSc2ncccn2; c1cn
    c(nc1)SCC(=O)c2ccc(cc2)S(=O)(=O)N    		 4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
    18391
    E91
    CHEMBL1998381
    ZINC000001710178    		 2 C21 H14 N2 O2 InChI=1S/C21H14N2O2/c24-2
    1(25)15-11-9-14(10-12-15)
    13-22-23-20-18-7-3-1-5-16
    (18)17-6-2-4-8-19(17)20/h
    1-13H,(H,24,25)/b22-13+;
    UDYNXPSETJWNEU-LPYMAVHISA-N    		 c1ccc2c(c1)-c3ccccc3C2=N/N=C/c4ccc(cc4)C
    (=O)O; OC(=O)c1ccc(cc1)C=NN=C2c3ccccc3c4
    ccccc24; c1ccc2c(c1)-c3ccccc3C2=NN=Cc4cc
    c(cc4)C(=O)O; O=C(O)c1ccc(cc1)\C=N\N=C4/
    c2ccccc2c3c4cccc3; OC(=O)c1ccc(cc1)\C=N\
    N=C2c3ccccc3c4ccccc24    		 4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid
    18392
    E92
    CHEMBL4206812    		 2 C16 H10 Cl N O3 InChI=1S/C16H10ClNO3/c17-
    10-4-3-5-11(8-10)18-16(20
    )13-9-21-14-7-2-1-6-12(14
    )15(13)19/h1-9H,(H,18,20);
    CVLFPXGWUQAEEW-UHFFFAOYSA-N    		 Clc1cccc(NC(=O)C2=COc3ccccc3C2=O)c1; c1c
    cc2c(c1)C(=O)C(=CO2)C(=O)Nc3cccc(c3)Cl    		 ~{N}-(3-chlorophenyl)-4-oxidanylidene-chromene-3-carboxamide
    18393
    E93    		 1 C22 H24 N2 O2 InChI=1S/C22H24N2O2/c1-2-
    26-22(25)21-14-19-13-18(1
    7-9-11-23-12-10-17)7-8-20
    (19)24(21)15-16-5-3-4-6-1
    6/h7-14,16H,2-6,15H2,1H3;
    XLAIBBWMNVOQSY-UHFFFAOYSA-N    		 CCOC(=O)c1cc2cc(ccc2n1CC3CCCC3)c4ccncc4 ethyl 1-(cyclopentylmethyl)-5-pyridin-4-yl-indole-2-carboxylate
    18394
    E94
    ZINC000071788647    		 1 C28 H27 Cl N6 O S InChI=1S/C28H27ClN6OS/c29
    -20-7-4-6-19(16-20)25-23(
    18-30)27(31-12-15-35-13-2
    -1-3-14-35)37-26(25)24-10
    -11-32-28(34-24)33-21-8-5
    -9-22(36)17-21/h4-11,16-1
    7,31,36H,1-3,12-15H2,(H,3
    2,33,34);
    PNULACZBCYZZLG-UHFFFAOYSA-N    		 Clc5cccc(c2c(sc(NCCN1CCCCC1)c2C#N)c3nc(n
    cc3)Nc4cccc(O)c4)c5; Oc1cccc(Nc2nccc(n2)
    c3sc(NCCN4CCCCC4)c(C#N)c3c5cccc(Cl)c5)c1
    ; c1cc(cc(c1)Cl)c2c(c(sc2c3ccnc(n3)Nc4cc
    cc(c4)O)NCCN5CCCCC5)C#N    		 4-(3-chlorophenyl)-5-{2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}-2-{[2-(piperidin-1-yl)ethyl]amino}thiophene-3-carbonitrile
    18395
    E95
    ZINC000000403081    		 2 C12 H14 N2 O2 InChI=1S/C12H14N2O2/c1-7-
    3-2-4-9-8(6-14-11(7)9)5-1
    0(13)12(15)16/h2-4,6,10,1
    4H,5,13H2,1H3,(H,15,16)/t
    10-/m0/s1;
    KBOZNJNHBBROHM-JTQLQIEISA-N    		 Cc1cccc2c(C[C@H](N)C(O)=O)c[nH]c12; Cc1c
    ccc2c1[nH]cc2CC(C(=O)O)N; Cc1cccc2c(C[CH
    ](N)C(O)=O)c[nH]c12; Cc1cccc2c1[nH]cc2C[
    C@@H](C(=O)O)N    		 7-Methyl-L-Tryptophan
    18396
    E96
    CHEMBL34682
    ZINC000001485682    		 0 C26 H18 N4 O2 InChI=1S/C26H18N4O2/c31-1
    9-7-1-15(2-8-19)25-27-21-
    11-5-17(13-23(21)29-25)18
    -6-12-22-24(14-18)30-26(2
    8-22)16-3-9-20(32)10-4-16
    /h1-14,31-32H,(H,27,29)(H
    ,28,30);
    LUIYJLIHLJLIPT-UHFFFAOYSA-N    		 Oc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4ccc5nc([n
    H]c5c4)c6ccc(O)cc6; c1cc(ccc1c2[nH]c3cc(
    ccc3n2)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)O)O
    ; Oc1ccc(cc1)c6nc5ccc(c4cc2c(nc(n2)c3ccc
    (O)cc3)cc4)cc5n6    		 4-{[4-HYDROXY-PHENYL]-1H-BENZIMIDAZOLE-5-YL}-BENZIMIDAZOLE-2-YL-[4-HYDROXY-BENZENE]
    18397
    E97
    CHEMBL34618
    ZINC000003927239    		 0 C36 H40 N6 O2 InChI=1S/C36H40N6O2/c1-41
    (2)19-5-21-43-29-13-7-25(
    8-14-29)35-37-31-17-11-27
    (23-33(31)39-35)28-12-18-
    32-34(24-28)40-36(38-32)2
    6-9-15-30(16-10-26)44-22-
    6-20-42(3)4/h7-18,23-24H,
    5-6,19-22H2,1-4H3,(H,37,3
    9)(H,38,40);
    MZGMYDKOHYOXKR-UHFFFAOYSA-N    		 CN(C)CCCOc1ccc(cc1)c2[nH]c3ccc(cc3n2)c4c
    cc5nc([nH]c5c4)c6ccc(OCCCN(C)C)cc6; CN(C
    )CCCOc1ccc(cc1)c2[nH]c3ccc(cc3n2)c4ccc5c
    (c4)[nH]c(n5)c6ccc(cc6)OCCCN(C)C; O(c1cc
    c(cc1)c6nc5ccc(c4ccc2c(nc(n2)c3ccc(OCCCN
    (C)C)cc3)c4)cc5n6)CCCN(C)C    		 [3-(4-{2'-[4-(3-DIMETHYLAMINO-PROPOXY)-PHENYL]-3H,3'H-[5,5']BIBENZOIMIDAZOLYL-2-YL}-PHENOXY)-PROPYL]-DIMETHYL-AMINE
    18398
    E98
    CHEMBL4203592    		 2 C16 H10 F N O3 InChI=1S/C16H10FNO3/c17-1
    0-4-3-5-11(8-10)18-16(20)
    13-9-21-14-7-2-1-6-12(14)
    15(13)19/h1-9H,(H,18,20);
    OUROIBLACYVZRJ-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)C(=CO2)C(=O)Nc3cccc(c3)F
    ; Fc1cccc(NC(=O)C2=COc3ccccc3C2=O)c1    		 ~{N}-(3-fluorophenyl)-4-oxidanylidene-chromene-3-carboxamide
    18399
    E9A    		 1 C27 H35 N2 O3 InChI=1S/C27H35N2O3/c1-19
    (2)22-15-14-20(3)16-25(22
    )32-27(30)17-29-24-13-9-8
    -12-23(24)28(4)26(29)18-3
    1-21-10-6-5-7-11-21/h5-13
    ,19-20,22,25H,14-18H2,1-4
    H3/q+1/t20-,22+,25+/m0/s1;
    HACNGQQLOZYIEB-NIRIFSCTSA-N    		 C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)C[n+]2c3
    ccccc3n(c2COc4ccccc4)C)C(C)C; C[CH]1CC[C
    H](C(C)C)[CH](C1)OC(=O)C[n+]2c(COc3ccccc
    3)n(C)c4ccccc24; CC1CCC(C(C1)OC(=O)C[n+]
    2c3ccccc3n(c2COc4ccccc4)C)C(C)C; C[C@H]1
    CC[C@H](C(C)C)[C@@H](C1)OC(=O)C[n+]2c(CO
    c3ccccc3)n(C)c4ccccc24; CC(C)C1CCC(C)CC1
    OC(=O)C[n+]1c2ccccc2n(C)c1COc1ccccc1    		 1-methyl-3-(2-{[(1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)-2-(phenoxymethyl)-1H-1,3-benzimidazol-3-ium
    18400
    E9B    		 1 C15 H9 N3 O4 S2 InChI=1S/C15H9N3O4S2/c19-
    14(11-7-9-13(23-11)18(20)
    21)24-15-17-16-12(22-15)8
    -6-10-4-2-1-3-5-10/h1-9H/
    b8-6+;
    QDBPRPJMSSSIEX-SOFGYWHQSA-N    		 [O-][N+](=O)c1sc(cc1)C(=O)Sc2oc(C=Cc3ccc
    cc3)nn2; [O-][N+](=O)c1sc(cc1)C(=O)Sc2oc
    (\C=C\c3ccccc3)nn2; c1ccc(cc1)C=Cc2nnc(o
    2)SC(=O)c3ccc(s3)[N+](=O)[O-]; c1ccc(cc1
    )/C=C/c2nnc(o2)SC(=O)c3ccc(s3)[N+](=O)[O
    -]    		 S-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl] 5-nitrothiophene-2-carbothioate
    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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