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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
    18601
    EF5
    CHEMBL3105674    		 2 C26 H22 N2 O4 S2 InChI=1S/C26H22N2O4S2/c1-
    2-34(31,32)21-15-13-18(14
    -16-21)17-22(29)27-26-28-
    23(19-9-5-3-6-10-19)25(33
    -26)24(30)20-11-7-4-8-12-
    20/h3-16H,2,17H2,1H3,(H,2
    7,28,29);
    MDMLFHGEDDZHNU-UHFFFAOYSA-N    		 CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3cc
    ccc3)c(n2)c4ccccc4)cc1; CCS(=O)(=O)c1ccc
    (cc1)CC(=O)Nc2nc(c(s2)C(=O)c3ccccc3)c4cc
    ccc4    		 2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide
    18602
    EF6
    CHEMBL77517
    DB06370
    ZINC000000600748    		 6 C14 H12 Cl N3 O4 S2 InChI=1S/C14H12ClN3O4S2/c
    15-12-8-17-14-11(12)2-1-3
    -13(14)18-24(21,22)10-6-4
    -9(5-7-10)23(16,19)20/h1-
    8,17-18H,(H2,16,19,20);
    SETFNECMODOHTO-UHFFFAOYSA-N    		 c1cc2c(c[nH]c2c(c1)NS(=O)(=O)c3ccc(cc3)S
    (=O)(=O)N)Cl; N[S](=O)(=O)c1ccc(cc1)[S](
    =O)(=O)Nc2cccc3c(Cl)c[nH]c23; N(S(=O)(c1
    ccc(cc1)S(N)(=O)=O)=O)c2cccc3c2ncc3Cl    		 N~1~-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide;
    Indisulam
    18603
    EF8    		 2 C19 H37 N5 O5 P InChI=1S/C19H36N5O5P/c1-4
    -15(5-2)29-18-13-16(12-17
    (20)19(18)23-14(3)25)30(2
    6,27)28-11-9-7-6-8-10-22-
    24-21/h13,15,17-19,21H,4-
    12,20H2,1-3H3,(H-,23,25,2
    6,27)/p+1/t17-,18+,19+/m0
    /s1;
    SQYBSQHYIJSZEH-IPMKNSEASA-O    		 CCC(CC)OC1C=C(CC(C1NC(=O)C)N)P(=O)(O)OCC
    CCCCN=[N+]=N; CCC(CC)O[C@@H]1C=C(C[C@@H]
    ([C@H]1NC(=O)C)N)P(=O)(O)OCCCCCCN=[N+]=N
    ; CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C
    )=O)[P](O)(=O)OCCCCCCN=[N+]=N; CCC(CC)O[
    CH]1C=C(C[CH](N)[CH]1NC(C)=O)[P](O)(=O)O
    CCCCCCN=[N+]=N    		 6-[[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-oxidanyl-phosphoryl]oxyhexylimino-azanylidene-azanium
    18604
    EF9
    CHEMBL4764352    		 1 C10 H17 N O3 S InChI=1S/C10H17NO3S/c1-7(
    6-15)9(12)11-4-2-3-8(5-11
    )10(13)14/h7-8,15H,2-6H2,
    1H3,(H,13,14)/t7-,8+/m1/s
    1;
    DZPFHBBJBWEEDM-SFYZADRCSA-N    		 C[CH](CS)C(=O)N1CCC[CH](C1)C(O)=O; C[C@H
    ](CS)C(=O)N1CCC[C@@H](C1)C(O)=O; CC(CS)C
    (=O)N1CCCC(C1)C(=O)O; C[C@H](CS)C(=O)N1C
    CC[C@@H](C1)C(=O)O    		 (3S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-3-carboxylic acid
    18605
    EFA
    ZINC000098208825    		 6 C12 H12 F N5 O3 InChI=1S/C12H12FN5O3/c1-2
    -6-16-10(14)7-11(17-6)18(
    4-15-7)12-9(20)8(19)5(3-1
    3)21-12/h1,4-5,8-9,12,19-
    20H,3H2,(H2,14,16,17)/t5-
    ,8-,9-,12-/m1/s1;
    QQEYBKXSSQIJRJ-JJNLEZRASA-N    		 C#Cc1nc(c2c(n1)n(cn2)C3C(C(C(O3)CF)O)O)N
    ; C#Cc1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@
    H]([C@H](O3)CF)O)O)N; Nc1nc(nc2n(cnc12)[
    C@@H]3O[C@H](CF)[C@@H](O)[C@H]3O)C#C; Nc
    1nc(nc2n(cnc12)[CH]3O[CH](CF)[CH](O)[CH]
    3O)C#C; FCC3OC(n2cnc1c(nc(C#C)nc12)N)C(O
    )C3O    		 5'-deoxy-2-ethynyl-5'-fluoroadenosine
    18606
    EFB
    ZINC000261504148    		 10 C45 H72 O12 InChI=1S/C45H72O12/c1-12-
    33-17-15-13-14-16-25(3)42
    (52)44(11,54)43(53)31(9)4
    0(51)30(8)39(50)29(7)38(4
    9)24(2)18-21-37(48)55-41-
    28(6)34(20-19-33)56-45(32
    (41)10)36(47)22-26(4)35(5
    7-45)23-27(5)46/h13-15,17
    -18,21,24-35,38,40-42,46,
    49,51-52,54H,12,16,19-20,
    22-23H2,1-11H3/b14-13+,17
    -15+,21-18+/t24-,25+,26-,
    27+,28+,29-,30-,31-,32-,3
    3-,34-,35-,38+,40+,41+,42
    -,44+,45+/m0/s1;
    QPRQJOHKNJIMGN-WVUAJZTGSA-N    		 CC[CH]1CC[CH]2O[C]3(O[CH](C[CH](C)O)[CH]
    (C)CC3=O)[CH](C)[CH](OC(=O)C=C[CH](C)[CH
    ](O)[CH](C)C(=O)[CH](C)[CH](O)[CH](C)C(=
    O)[C](C)(O)[CH](O)[CH](C)CC=CC=C1)[CH]2C
    ; CC[C@@H]\1CC[C@H]2[C@H]([C@H]([C@@H]([
    C@]3(O2)C(=O)C[C@@H]([C@@H](O3)C[C@@H](C
    )O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(
    =O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([
    C@@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C;
    CC1C3(OC2C(C1OC(=O)C=CC(C)C(O)C(C)C(=O)
    C(C(O)C(C)C(=O)C(C(O)C(CC=CC=CC(CC)CC2)C
    )(C)O)C)C)C(CC(C)C(O3)CC(C)O)=O; CCC1CCC
    2C(C(C(C3(O2)C(=O)CC(C(O3)CC(C)O)C)C)OC(
    =O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=
    C1)C)O)(C)O)C)O)C)C)O)C)C; CC[C@@H]/1CC[
    C@@H]2O[C@@]3(O[C@@H](C[C@@H](C)O)[C@@H]
    (C)CC3=O)[C@@H](C)[C@H](OC(=O)/C=C/[C@H]
    (C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](
    O)[C@H](C)C(=O)[C@](C)(O)[C@@H](O)[C@H](
    C)C\C=C\C=C/1)[C@@H]2C    		 oligomycin B
    18607
    EFC
    ZINC000006360464    		 0 C5 H10 F N O2 S2 InChI=1S/C5H10FNO2S2/c6-1
    -2-10-11-3-4(7)5(8)9/h4H,
    1-3,7H2,(H,8,9)/t4-/m0/s1;
    KQUQTCUPTPNNHF-BYPYZUCNSA-N    		 C(CSSCC(C(=O)O)N)F; C(CSSC[C@@H](C(=O)O)
    N)F; N[CH](CSSCCF)C(O)=O; N[C@@H](CSSCCF
    )C(O)=O; FCCSSCC(C(=O)O)N    		 S,S-(2-FLUOROETHYL)THIOCYSTEINE
    18608
    EFD
    CHEMBL3989871
    DB15011    		 1 C33 H35 F4 N3 O2 InChI=1S/C33H35F4N3O2/c1-
    20-12-15-25(19-27(20)33(3
    5,36)37)39-31(41)26-10-6-
    18-40(32(42)29-21(2)7-5-1
    1-28(29)34)30(26)22-13-16
    -24(17-14-22)38-23-8-3-4-
    9-23/h5,7,11-17,19,23,26,
    30,38H,3-4,6,8-10,18H2,1-
    2H3,(H,39,41)/t26-,30-/m0
    /s1;
    PUKBOVABABRILL-YZNIXAGQSA-N    		 C1N(C(C(CC1)C(Nc2ccc(c(c2)C(F)(F)F)C)=O)
    c3ccc(cc3)NC4CCCC4)C(c5c(cccc5F)C)=O; Cc
    1ccc(NC(=O)[C@H]2CCCN([C@H]2c3ccc(NC4CCC
    C4)cc3)C(=O)c5c(C)cccc5F)cc1C(F)(F)F; Cc
    1ccc(NC(=O)[CH]2CCCN([CH]2c3ccc(NC4CCCC4
    )cc3)C(=O)c5c(C)cccc5F)cc1C(F)(F)F; Cc1c
    ccc(c1C(=O)N2CCCC(C2c3ccc(cc3)NC4CCCC4)C
    (=O)Nc5ccc(c(c5)C(F)(F)F)C)F; Cc1cccc(c1
    C(=O)N2CCC[C@@H]([C@@H]2c3ccc(cc3)NC4CCC
    C4)C(=O)Nc5ccc(c(c5)C(F)(F)F)C)F    		 avacopan;
    (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzene-1-carbonyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
    18609
    EFE    		 2 C14 H14 Fe N2 O3 S2 InChI=1S/C14H16N2O3S2.Fe/
    c1-16-10(14(18)19)7-21-13
    (16)9-6-20-12(15-9)8-4-2-
    3-5-11(8)17;/h2-5,9-10,13
    ,17H,6-7H2,1H3,(H,18,19);
    /q;+4/p-2/t9-,10+,13-;/m0
    ./s1;
    CWTAFCSYRCPPIK-XBIQSCFXSA-L    		 C[N@+]12[C@@H]3CS[C@H]1[C@@H]4CSC5=[N+]4
    [Fe@]2(Oc6c5cccc6)OC3=O; CN1|2[CH]3CS[CH
    ]1[CH]4CSC5=[N+]4[Fe]|2(OC3=O)Oc6ccccc56
    ; O=C4O[Fe]35Oc1c(cccc1)C=2SCC([N+]=23)C
    6SCC4[N+]56C; CN1|2[C@@H]3CS[C@H]1[C@@H]
    4CSC5=[N@@+]4[Fe]|2(OC3=O)Oc6ccccc56; C[
    N+]12C3CSC1C4CSC5=[N+]4[Fe]2(Oc6c5cccc6)
    OC3=O    		 ENANTIO-PYOCHELIN FE(III)
    18610
    EFF
    CHEMBL4759908    		 1 C10 H18 N2 O2 S InChI=1S/C10H18N2O2S/c1-7
    (6-15)10(14)12-4-2-8(3-5-
    12)9(11)13/h7-8,15H,2-6H2
    ,1H3,(H2,11,13)/t7-/m1/s1;
    OHKVCMUJTCAISN-SSDOTTSWSA-N    		 C[C@H](CS)C(=O)N1CCC(CC1)C(=O)N; C[CH](C
    S)C(=O)N1CCC(CC1)C(N)=O; C[C@H](CS)C(=O)
    N1CCC(CC1)C(N)=O; CC(CS)C(=O)N1CCC(CC1)C
    (=O)N    		 1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carboxamide
    18611
    EFG
    ZINC000098208826    		 0 C12 H13 F N5 O7 P InChI=1S/C12H13FN5O7P/c13
    -6-8(19)5(3-24-26(21,22)2
    3)25-11(6)18-4-15-7-9(20)
    16-12-14-1-2-17(12)10(7)1
    8/h1-2,4-6,8,11,19H,3H2,(
    H,14,16,20)(H2,21,22,23)/
    t5-,6+,8-,11-/m1/s1;
    CNUAFEDIAQGGKR-WCGPTHBMSA-N    		 O[CH]1[CH](F)[CH](O[CH]1CO[P](O)(O)=O)n2
    cnc3C(=O)Nc4nccn4c23; O[C@H]1[C@H](F)[C@
    @H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)Nc4
    nccn4c23; c1cn-2c(n1)NC(=O)c3c2n(cn3)[C@
    H]4[C@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)F
    ; c1cn-2c(n1)NC(=O)c3c2n(cn3)C4C(C(C(O4)
    COP(=O)(O)O)O)F; O=P(O)(O)OCC4OC(n1cnc3c
    1n2ccnc2NC3=O)C(F)C4O    		 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-1H-imidazo[2,1-b]purin-4(5H)-one;
    2'-F-N2,3-etheno-2'-deoxyarabinoguanosine
    18612
    EFH    		 1 C28 H24 F N5 O4 InChI=1S/C28H24FN5O4/c29-
    19-5-3-4-17(14-19)25-26(1
    8-8-9-23-24(15-18)38-16-3
    7-23)33(27(25)35)20-10-12
    -32(13-11-20)28(36)34-22-
    7-2-1-6-21(22)30-31-34/h1
    -9,14-15,20,25-26H,10-13,
    16H2/t25-,26-/m1/s1;
    ZYBYLXKHKPMAIL-CLJLJLNGSA-N    		 c1ccc2c(c1)nnn2C(=O)N3CCC(CC3)N4C(C(C4=O
    )c5cccc(c5)F)c6ccc7c(c6)OCO7; c1ccc2c(c1
    )nnn2C(=O)N3CCC(CC3)N4[C@@H]([C@H](C4=O)
    c5cccc(c5)F)c6ccc7c(c6)OCO7; Fc1cccc(c1)
    [CH]2[CH](N(C3CCN(CC3)C(=O)n4nnc5ccccc45
    )C2=O)c6ccc7OCOc7c6; Fc1cccc(c1)[C@@H]2[
    C@H](N(C3CCN(CC3)C(=O)n4nnc5ccccc45)C2=O
    )c6ccc7OCOc7c6    		 (3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[1-(benzotriazol-1-ylcarbonyl)piperidin-4-yl]-3-(3-fluorophenyl)azetidin-2-one
    18613
    EFI    		 1 C16 H18 F3 N3 InChI=1S/C16H18F3N3/c17-1
    6(18,19)12-4-2-5-13(7-12)
    21-15-6-1-3-11-8-22(10-20
    )9-14(11)15/h2,4-5,7,11,1
    4-15,21H,1,3,6,8-9H2/t11-
    ,14+,15-/m1/s1;
    GERZPMVLKADKPE-BYCMXARLSA-N    		 c1cc(cc(c1)N[C@@H]2CCC[C@H]3[C@@H]2CN(C3
    )C#N)C(F)(F)F; FC(F)(F)c1cccc(N[CH]2CCC[
    CH]3CN(C[CH]23)C#N)c1; FC(F)(F)c1cccc(N[
    C@@H]2CCC[C@@H]3CN(C[C@H]23)C#N)c1; FC(F
    )(F)c1cc(ccc1)NC1CCCC2CN(CC21)C#N; c1cc(
    cc(c1)NC2CCCC3C2CN(C3)C#N)C(F)(F)F    		 (3aR,4R,7aS)-4-[3-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile
    18614
    EFJ
    CHEMBL4164176
    ZINC000001295324    		 1 C16 H14 Br N5 S InChI=1S/C16H14BrN5S/c1-9
    -7-10(2)22-14(17)13(19-15
    (22)18-9)8-23-16-20-11-5-
    3-4-6-12(11)21-16/h3-7H,8
    H2,1-2H3,(H,20,21);
    ALBNESBXBIORDS-UHFFFAOYSA-N    		 Cc1cc(C)n2c(Br)c(CSc3[nH]c4ccccc4n3)nc2n
    1; Cc1cc(n2c(c(nc2n1)CSc3[nH]c4ccccc4n3)
    Br)C    		 2-(1~{H}-benzimidazol-2-ylsulfanylmethyl)-3-bromanyl-5,7-dimethyl-imidazo[1,2-a]pyrimidine
    18615
    EFK    		 2 H Mo O2 InChI=1S/Mo.H2O.O/h;1H2;/
    q+1;;/p-1;
    VEWPYRVWJVBLDN-UHFFFAOYSA-M    		 O[Mo]=O oxidanyl(oxidanylidene)molybdenum
    18616
    EFL
    CHEMBL4288985    		 1 C17 H17 Br N2 O5 S InChI=1S/C17H17BrN2O5S/c1
    -17(2)16(21)19-12-6-5-11(
    9-14(12)25-17)20-26(22,23
    )15-8-10(18)4-7-13(15)24-
    3/h4-9,20H,1-3H3,(H,19,21
    );
    DZFJGVOWLQYSOW-UHFFFAOYSA-N    		 CC1(C(=O)Nc2ccc(cc2O1)NS(=O)(=O)c3cc(ccc
    3OC)Br)C; COc1c(cc(cc1)Br)S(Nc3cc2OC(C)(
    C)C(=O)Nc2cc3)(=O)=O; COc1ccc(Br)cc1[S](
    =O)(=O)Nc2ccc3NC(=O)C(C)(C)Oc3c2    		 5-bromo-N-(2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide
    18617
    EFM
    CHEMBL4283230    		 1 C18 H19 Br N2 O6 S InChI=1S/C18H19BrN2O6S/c1
    -18(2)17(22)20-11-8-14(26
    -4)12(9-15(11)27-18)21-28
    (23,24)16-7-10(19)5-6-13(
    16)25-3/h5-9,21H,1-4H3,(H
    ,20,22);
    BVPMJOFBUGYDAV-UHFFFAOYSA-N    		 COc1cc2NC(=O)C(C)(C)Oc2cc1N[S](=O)(=O)c3
    cc(Br)ccc3OC; COc2cc1NC(=O)C(Oc1cc2NS(=O
    )(c3cc(Br)ccc3OC)=O)(C)C; CC1(C(=O)Nc2cc
    (c(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)OC)C    		 5-bromo-2-methoxy-N-(6-methoxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)benzene-1-sulfonamide
    18618
    EFN
    CHEMBL4287753    		 1 C17 H17 Br N2 O6 S InChI=1S/C17H17BrN2O6S/c1
    -17(2)16(22)19-11-7-12(21
    )10(8-14(11)26-17)20-27(2
    3,24)15-6-9(18)4-5-13(15)
    25-3/h4-8,20-21H,1-3H3,(H
    ,19,22);
    IYRFDVHTCZXWCB-UHFFFAOYSA-N    		 COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3OC(C)(C)C
    (=O)Nc3cc2O; CC1(C(=O)Nc2cc(c(cc2O1)NS(=
    O)(=O)c3cc(ccc3OC)Br)O)C; COc1c(cc(cc1)B
    r)S(Nc3cc2OC(C)(C)C(=O)Nc2cc3O)(=O)=O    		 5-bromo-N-(6-hydroxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide
    18619
    EFO
    CHEMBL1255855    		 32 C45 H74 O11 InChI=1S/C45H74O11/c1-12-
    34-17-15-13-14-16-27(4)42
    (51)44(11,53)43(52)32(9)4
    0(50)31(8)39(49)30(7)38(4
    8)26(3)18-21-37(47)54-41-
    29(6)35(20-19-34)55-45(33
    (41)10)23-22-25(2)36(56-4
    5)24-28(5)46/h13-15,17-18
    ,21,25-36,38,40-42,46,48,
    50-51,53H,12,16,19-20,22-
    24H2,1-11H3/b14-13+,17-15
    +,21-18+/t25-,26-,27+,28+
    ,29+,30-,31-,32-,33-,34-,
    35-,36-,38+,40+,41+,42-,4
    4+,45-/m0/s1;
    MNULEGDCPYONBU-AWJDAWNUSA-N    		 CCC1CCC2C(C(C(C3(O2)CCC(C(O3)CC(C)O)C)C)
    OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=
    CC=C1)C)O)(C)O)C)O)C)C)O)C)C; CC[C@@H]\1
    CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)CC[C
    @@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=
    C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H](
    [C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1
    )C)O)(C)O)C)O)C)C)O)C)C; CC[CH]1CC[CH]2O
    [C]3(CC[CH](C)[CH](C[CH](C)O)O3)[CH](C)[
    CH](OC(=O)C=C[CH](C)[CH](O)[CH](C)C(=O)[
    CH](C)[CH](O)[CH](C)C(=O)[C](C)(O)[CH](O
    )[CH](C)CC=CC=C1)[CH]2C; CC[C@@H]/1CC[C@
    @H]2O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O
    3)[C@@H](C)[C@H](OC(=O)/C=C/[C@H](C)[C@@
    H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]
    (C)C(=O)[C@](C)(O)[C@@H](O)[C@H](C)C\C=C
    \C=C/1)[C@@H]2C; O=C2C(O)(C)C(O)C(C)CC=C
    C=CC(CC)CCC3OC1(OC(C(CC1)C)CC(O)C)C(C)C(
    OC(=O)C=CC(C)C(O)C(C(=O)C(C)C(O)C2C)C)C3
    C    		 Oligomycin A;
    (1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27R,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,9,13-trione
    18620
    EFP
    CHEMBL576502    		 1 C18 H22 N4 O3 InChI=1S/C18H22N4O3/c1-12
    (23)20-14-8-15(9-14)22-10
    -17(19-11-22)21-18(24)7-1
    3-3-5-16(25-2)6-4-13/h3-6
    ,10-11,14-15H,7-9H2,1-2H3
    ,(H,20,23)(H,21,24)/t14-,
    15+;
    PUVVKKBHOWNLRX-GASCZTMLSA-N    		 O=C(NC3CC(n1cc(nc1)NC(=O)Cc2ccc(OC)cc2)C
    3)C; COc1ccc(CC(=O)Nc2cn(cn2)[CH]3C[CH](
    C3)NC(C)=O)cc1; CC(=O)NC1CC(C1)n2cc(nc2)
    NC(=O)Cc3ccc(cc3)OC; COc1ccc(CC(=O)Nc2cn
    (cn2)[C@@H]3C[C@@H](C3)NC(C)=O)cc1    		 N-{1-[cis-3-(acetylamino)cyclobutyl]-1H-imidazol-4-yl}-2-(4-methoxyphenyl)acetamide
    18621
    EFQ
    CHEMBL571781
    ZINC000100752264    		 1 C16 H19 N3 O3 InChI=1S/C16H19N3O3/c1-22
    -14-4-2-11(3-5-14)6-16(21
    )18-15-9-19(10-17-15)12-7
    -13(20)8-12/h2-5,9-10,12-
    13,20H,6-8H2,1H3,(H,18,21
    )/t12-,13+;
    SVPUOZWGAJVQMQ-BETUJISGSA-N    		 COc1ccc(CC(=O)Nc2cn(cn2)[CH]3C[CH](O)C3)
    cc1; O=C(Nc1ncn(c1)C2CC(O)C2)Cc3ccc(OC)c
    c3; COc1ccc(cc1)CC(=O)Nc2cn(cn2)C3CC(C3)
    O; COc1ccc(CC(=O)Nc2cn(cn2)[C@H]3C[C@@H]
    (O)C3)cc1    		 N-[1-(cis-3-hydroxycyclobutyl)-1H-imidazol-4-yl]-2-(4-methoxyphenyl)acetamide
    18622
    EFR
    CHEMBL4779672    		 1 C11 H20 N2 O2 S InChI=1S/C11H20N2O2S/c1-8
    (7-16)11(15)13-4-2-9(3-5-
    13)6-10(12)14/h8-9,16H,2-
    7H2,1H3,(H2,12,14)/t8-/m1
    /s1;
    MLLZAZRBSAVWPR-MRVPVSSYSA-N    		 C[C@H](CS)C(=O)N1CCC(CC1)CC(N)=O; CC(CS)
    C(=O)N1CCC(CC1)CC(=O)N; C[C@H](CS)C(=O)N
    1CCC(CC1)CC(=O)N; C[CH](CS)C(=O)N1CCC(CC
    1)CC(N)=O    		 2-[1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidin-4-yl]ethanamide
    18623
    EFS
    DB03822
    ZINC000005575803    		 8 C2 H7 O4 P InChI=1S/C2H7O4P/c1-2-6-7
    (3,4)5/h2H2,1H3,(H2,3,4,5
    );
    ZJXZSIYSNXKHEA-UHFFFAOYSA-N    		 O=P(O)(O)OCC; CCOP(=O)(O)O; CCO[P](O)(O)
    =O    		 ETHYL DIHYDROGEN PHOSPHATE
    18624
    EFT
    ZINC000084722812    		 1 C16 H19 N3 O InChI=1S/C16H19N3O/c17-10
    -12(8-11-4-2-1-3-5-11)16-
    14-7-6-13(20)9-15(14)18-1
    9-16/h6-7,9,11-12,20H,1-5
    ,8H2,(H,18,19)/t12-/m0/s1;
    AOMNIOAFHKBEKZ-LBPRGKRZSA-N    		 Oc1ccc2c([nH]nc2[CH](CC3CCCCC3)C#N)c1; N
    #CC(c2nnc1cc(O)ccc12)CC3CCCCC3; c1cc2c(c
    c1O)[nH]nc2C(CC3CCCCC3)C#N; Oc1ccc2c([nH
    ]nc2[C@@H](CC3CCCCC3)C#N)c1; c1cc2c(cc1O
    )[nH]nc2[C@@H](CC3CCCCC3)C#N    		 (2R)-3-cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)propanenitrile
    18625
    EFU
    CHEMBL2042870
    ZINC000084655222    		 1 C24 H23 N3 O2 InChI=1S/C24H23N3O2/c1-16
    -7-6-10-18(11-16)12-21-19
    -13-20(23(28)14-22(19)26-
    25-21)24(29)27(2)15-17-8-
    4-3-5-9-17/h3-11,13-14,28
    H,12,15H2,1-2H3,(H,25,26);
    JTCGRDMMRLTULM-UHFFFAOYSA-N    		 O=C(c1cc2c(cc1O)nnc2Cc3cccc(c3)C)N(Cc4cc
    ccc4)C; Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O
    )C(=O)N(C)Cc4ccccc4; CN(Cc1ccccc1)C(=O)c
    2cc3c(Cc4cccc(C)c4)n[nH]c3cc2O    		 N-benzyl-6-hydroxy-N-methyl-3-(3-methylbenzyl)-1H-indazole-5-carboxamide
    18626
    EFV
    CHEMBL4127784    		 1 C19 H16 N6 O3 InChI=1S/C19H16N6O3/c1-27
    -17-7-12(8-21-18(17)28-2)
    15-4-3-14-16(23-15)11-25(
    19(14)26)13-9-22-24(10-13
    )6-5-20/h3-4,7-10H,6,11H2
    ,1-2H3;
    GJYZEKGSGNPMLK-UHFFFAOYSA-N    		 COc1cc(cnc1OC)c2ccc3c(n2)CN(C3=O)c4cnn(c
    4)CC#N; COc1c(ncc(c1)c3ccc2C(N(Cc2n3)c4c
    n(nc4)CC#N)=O)OC; COc1cc(cnc1OC)c2ccc3C(
    =O)N(Cc3n2)c4cnn(CC#N)c4    		 {4-[2-(5,6-dimethoxypyridin-3-yl)-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-1H-pyrazol-1-yl}acetonitrile
    18627
    EFW
    ZINC000348228664    		 1 C11 H15 N3 O2 InChI=1S/C11H15N3O2/c12-1
    1(16)7-1-4-10(13-6-7)14-8
    -2-3-9(15)5-8/h1,4,6,8-9,
    15H,2-3,5H2,(H2,12,16)(H,
    13,14)/t8-,9-/m1/s1;
    PLJXPUZSPCVRPI-RKDXNWHRSA-N    		 c1cc(ncc1C(=O)N)NC2CCC(C2)O; NC(=O)c1ccc
    (N[C@@H]2CC[C@@H](O)C2)nc1; c1cc(ncc1C(=
    O)N)N[C@@H]2CC[C@H](C2)O; O=C(c2cnc(NC1C
    C(O)CC1)cc2)N; NC(=O)c1ccc(N[CH]2CC[CH](
    O)C2)nc1    		 6-{[(1R,3R)-3-hydroxycyclopentyl]amino}pyridine-3-carboxamide
    18628
    EFX
    CHEMBL4163232
    ZINC000016947615    		 4 C15 H12 O4 InChI=1S/C15H12O4/c1-19-1
    5(18)13-7-3-5-11(9-13)10-
    4-2-6-12(8-10)14(16)17/h2
    -9H,1H3,(H,16,17);
    CJWQBLCGSMIQJV-UHFFFAOYSA-N    		 COC(=O)c1cccc(c1)c2cccc(c2)C(O)=O; COC(=
    O)c1cccc(c1)c2cccc(c2)C(=O)O    		 3-(3-methoxycarbonylphenyl)benzoic acid
    18629
    EFY
    ZINC000213550668    		 1 C25 H29 N3 O3 InChI=1S/C25H29N3O3/c1-24
    (2,3)18-9-6-8-17(14-18)22
    (29)26-16-25(12-4-5-13-25
    )27-23(30)19-10-7-11-21-2
    0(19)15-31-28-21/h6-11,14
    -15H,4-5,12-13,16H2,1-3H3
    ,(H,26,29)(H,27,30);
    ZVPHHRCZSPAOCC-UHFFFAOYSA-N    		 CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)
    c3cccc4nocc34; O=C(c1cccc(c1)C(C)(C)C)NC
    C4(NC(=O)c2cccc3nocc23)CCCC4; CC(C)(C)c1
    cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4c3c
    on4    		 N-(1-{[(3-tert-butylbenzoyl)amino]methyl}cyclopentyl)-2,1-benzoxazole-4-carboxamide
    18630
    EFZ
    CHEMBL223228
    DB00625
    ZINC000002020233    		 11 C14 H9 Cl F3 N O2 InChI=1S/C14H9ClF3NO2/c15
    -9-3-4-11-10(7-9)13(14(16
    ,17)18,21-12(20)19-11)6-5
    -8-1-2-8/h3-4,7-8H,1-2H2,
    (H,19,20)/t13-/m0/s1;
    XPOQHMRABVBWPR-ZDUSSCGKSA-N    		 c1cc2c(cc1Cl)[C@@](OC(=O)N2)(C#CC3CC3)C(
    F)(F)F; FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc
    12)C#CC3CC3; FC(F)(F)C3(C#CC1CC1)OC(=O)N
    c2c3cc(Cl)cc2; FC(F)(F)[C]1(OC(=O)Nc2ccc
    (Cl)cc12)C#CC3CC3; c1cc2c(cc1Cl)C(OC(=O)
    N2)(C#CC3CC3)C(F)(F)F    		 (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE;
    DMP-266;
    Efavirenz
    18631
    EG0
    CHEMBL4793896    		 1 C11 H19 N O3 S InChI=1S/C11H19NO3S/c1-8(
    7-16)11(15)12-4-2-9(3-5-1
    2)6-10(13)14/h8-9,16H,2-7
    H2,1H3,(H,13,14)/t8-/m1/s
    1;
    FPXOJLHTOWZYDD-MRVPVSSYSA-N    		 C[CH](CS)C(=O)N1CCC(CC1)CC(O)=O; C[C@H](
    CS)C(=O)N1CCC(CC1)CC(=O)O; C[C@H](CS)C(=
    O)N1CCC(CC1)CC(O)=O; CC(CS)C(=O)N1CCC(CC
    1)CC(=O)O    		 2-[1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidin-4-yl]ethanoic acid
    18632
    EG1
    CHEMBL1160416
    ZINC000003871520    		 1 C15 H24 N4 O6 S InChI=1S/C15H24N4O6S/c16-
    11-14(20)18-5-7-24-9-10-2
    5-8-6-19-15(21)12-1-3-13(
    4-2-12)26(17,22)23/h1-4H,
    5-11,16H2,(H,18,20)(H,19,
    21)(H2,17,22,23);
    OIKKGRHOXPAPMW-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccc(C(=O)NCCOCCOCCNC(=O)CN)c
    c1; c1cc(ccc1C(=O)NCCOCCOCCNC(=O)CN)S(=O
    )(=O)N; NCC(=O)NCCOCCOCCNC(=O)c1ccc(cc1)
    [S](N)(=O)=O    		 AMINOMETHYLENECARBONYLAMINODI(ETHYLOXY)ETHYLAMINOCARBONYLBENZENESULFONAMIDE
    18633
    EG2
    DB02535    		 1 C13 H21 N3 O5 S InChI=1S/C13H21N3O5S/c14-
    5-7-20-9-10-21-8-6-16-13(
    17)11-1-3-12(4-2-11)22(15
    ,18)19/h1-4H,5-10,14H2,(H
    ,16,17)(H2,15,18,19);
    QGGYVKRXFQLYQD-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccc(C(=O)NCCOCCOCCN)cc1; c1c
    c(ccc1C(=O)NCCOCCOCCN)S(=O)(=O)N; NCCOCC
    OCCNC(=O)c1ccc(cc1)[S](N)(=O)=O    		 AMINODI(ETHYLOXY)ETHYLAMINOCARBONYLBENZENESULFONAMIDE
    18634
    EG3
    CHEMBL1160965
    DB07710
    ZINC000053293458    		 1 C22 H30 N4 O6 S InChI=1S/C22H30N4O6S/c23-
    20(16-17-4-2-1-3-5-17)22(
    28)26-11-13-32-15-14-31-1
    2-10-25-21(27)18-6-8-19(9
    -7-18)33(24,29)30/h1-9,20
    H,10-16,23H2,(H,25,27)(H,
    26,28)(H2,24,29,30)/t20-/
    m0/s1;
    QNZDHHNWUXIYOH-FQEVSTJZSA-N    		 c1ccc(cc1)C[C@@H](C(=O)NCCOCCOCCNC(=O)c2
    ccc(cc2)S(=O)(=O)N)N; N[C@@H](Cc1ccccc1)
    C(=O)NCCOCCOCCNC(=O)c2ccc(cc2)[S](N)(=O)
    =O; O=S(=O)(N)c1ccc(cc1)C(=O)NCCOCCOCCNC
    (=O)C(N)Cc2ccccc2; N[CH](Cc1ccccc1)C(=O)
    NCCOCCOCCNC(=O)c2ccc(cc2)[S](N)(=O)=O; c
    1ccc(cc1)CC(C(=O)NCCOCCOCCNC(=O)c2ccc(cc
    2)S(=O)(=O)N)N    		 PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAMINOCARBONYLBENZENESULFONAMIDE
    18635
    EG5    		 1 C35 H40 Cl N5 O7 InChI=1S/C35H40ClN5O7/c1-
    20(42)37-26(19-22-5-2-3-6
    -25(22)36)30(43)39-17-4-1
    5-35(39)16-13-24-9-11-27(
    41(24)34(35)48)31(44)38-1
    8-14-21-7-8-23-10-12-28(3
    3(46)47)40(23)32(45)29(21
    )38/h2-3,5-8,13,16,21,23-
    24,26-29H,4,9-12,14-15,17
    -19H2,1H3,(H,37,42)(H,46,
    47)/t21-,23-,24-,26-,27-,
    28+,29-,35+/m0/s1;
    AYDUPBNKBXOHLZ-LMFSJQDSSA-N    		 CC(=O)N[CH](Cc1ccccc1Cl)C(=O)N2CCC[C]23C
    =C[CH]4CC[CH](N4C3=O)C(=O)N5CC[CH]6C=C[C
    H]7CC[CH](N7C(=O)[CH]56)C(O)=O; CC(=O)N[
    C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@
    @H]4CC[C@H](N4C3=O)C(=O)N5CC[C@H]6[C@H]5
    C(=O)N7[C@H](CC[C@@H]7C(=O)O)C=C6; CC(=O
    )NC(Cc1ccccc1Cl)C(=O)N2CCCC23C=CC4CCC(N4
    C3=O)C(=O)N5CCC6C5C(=O)N7C(CCC7C(=O)O)C=
    C6; CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC
    [C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC
    [C@@H]6C=C[C@H]7CC[C@@H](N7C(=O)[C@@H]56
    )C(O)=O    		 (3~{S},7~{R},10~{R},13~{R})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
    18636
    EG6    		 1 C15 H13 F3 N2 O4 S InChI=1S/C15H13F3N2O4S/c1
    -7-11(12(22)20-10(6-21)14
    (23)24)25-13(19-7)8-2-4-9
    (5-3-8)15(16,17)18/h2-5,1
    0,21H,6H2,1H3,(H,20,22)(H
    ,23,24);
    YJGBVICLINVYSP-UHFFFAOYSA-N    		 Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NC(CO
    )C(=O)O; Cc1nc(sc1C(=O)N[CH](CO)C(O)=O)c
    2ccc(cc2)C(F)(F)F; Cc1nc(sc1C(=O)N[C@@H]
    (CO)C(O)=O)c2ccc(cc2)C(F)(F)F; O=C(O)C(N
    C(=O)c1sc(nc1C)c2ccc(cc2)C(F)(F)F)CO    		 N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-serine
    18637
    EG7
    DB18019    		 1 C24 H26 Cl F2 N5 O2 InChI=1S/C24H26ClF2N5O2/c
    1-14-10-21(31-30-14)29-20
    -7-6-18(26)19(28-20)12-24
    (23(33)34)8-9-32(15(2)11-
    24)13-16-4-3-5-17(25)22(1
    6)27/h3-7,10,15H,8-9,11-1
    3H2,1-2H3,(H,33,34)(H2,28
    ,29,30,31)/t15-,24-/m1/s1;
    YQQZZYYQTCPEAS-OYLFLEFRSA-N    		 Cc1cc(n[nH]1)Nc2ccc(c(n2)C[C@]3(CCN([C@@
    H](C3)C)Cc4cccc(c4F)Cl)C(=O)O)F; Cc1cc(n
    [nH]1)Nc2ccc(c(n2)CC3(CCN(C(C3)C)Cc4cccc
    (c4F)Cl)C(=O)O)F; C[C@@H]1C[C@](CCN1Cc2c
    ccc(Cl)c2F)(Cc3nc(Nc4cc(C)[nH]n4)ccc3F)C
    (O)=O; c1(cccc(c1F)Cl)CN2CCC(C(=O)O)(CC2
    C)Cc3c(ccc(n3)Nc4cc(C)nn4)F; C[CH]1C[C](
    CCN1Cc2cccc(Cl)c2F)(Cc3nc(Nc4cc(C)[nH]n4
    )ccc3F)C(O)=O    		 (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid
    18638
    EG8
    CHEMBL3547100
    ZINC000263621229    		 6 C17 H20 N6 InChI=1S/C17H20N6/c1(3-15
    -4-2-8-19-13-15)7-18-9-5-
    16-6-10-21-17(22-16)23-12
    -11-20-14-23/h2,4,6,8,10-
    14,18H,1,3,5,7,9H2;
    XOWPXRYZDHLBEA-UHFFFAOYSA-N    		 c1cc(cnc1)CCCNCCc2ccnc(n2)n3ccnc3; C(CNC
    Cc1ccnc(n1)n2ccnc2)Cc3cccnc3; n1ccc(nc1n
    2ccnc2)CCNCCCc3cccnc3    		 N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}-3-(pyridin-3-yl)propan-1-amine;
    N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(pyridin-3-yl)propan-1-amine
    18639
    EGA
    CHEMBL4066285
    ZINC000013544857    		 0 C8 H16 O6 InChI=1S/C8H16O6/c1-2-13-
    8-7(12)6(11)5(10)4(3-9)14
    -8/h4-12H,2-3H2,1H3/t4-,5
    +,6+,7-,8-/m1/s1;
    WYUFTYLVLQZQNH-DWOUCZDBSA-N    		 CCOC1C(C(C(C(O1)CO)O)O)O; CCO[C@H]1[C@@H
    ]([C@H]([C@H]([C@H](O1)CO)O)O)O; CCO[CH]
    1O[CH](CO)[CH](O)[CH](O)[CH]1O; O(CC)C1O
    C(C(O)C(O)C1O)CO; CCO[C@@H]1O[C@H](CO)[C
    @H](O)[C@H](O)[C@H]1O    		 ethyl beta-D-galactopyranoside;
    ethyl beta-D-galactoside;
    ethyl D-galactoside;
    ethyl galactoside
    18640
    EGB
    CHEMBL1213955
    ZINC000022309237    		 2 C16 H18 N2 O2 S InChI=1S/C16H18N2O2S/c1-1
    6(2)7-11-13(12(20)8-16)14
    (18-15(21)17-11)9-4-3-5-1
    0(19)6-9/h3-6,14,19H,7-8H
    2,1-2H3,(H2,17,18,21)/t14
    -/m0/s1;
    RUOOPLOUUAYNPY-AWEZNQCLSA-N    		 CC1(CC2=C([C@@H](NC(=S)N2)c3cccc(c3)O)C(
    =O)C1)C; O=C3C1=C(NC(=S)NC1c2cccc(O)c2)C
    C(C3)(C)C; CC1(CC2=C(C(NC(=S)N2)c3cccc(c
    3)O)C(=O)C1)C; CC1(C)CC(=O)C2=C(C1)NC(=S
    )N[CH]2c3cccc(O)c3; CC1(C)CC(=O)C2=C(C1)
    NC(=S)N[C@H]2c3cccc(O)c3    		 (4S)-4-(3-HYDROXYPHENYL)-7,7-DIMETHYL-2-THIOXO-2,3,4,6,7,8-HEXAHYDROQUINAZOLIN-5(1H)-ONE
    18641
    EGC
    ZINC000039470915    		 9 C32 H58 O10 InChI=1S/C32H58O10/c1-31(
    2,3)28-32(4,5)29-6-8-30(9
    -7-29)42-27-26-41-25-24-4
    0-23-22-39-21-20-38-19-18
    -37-17-16-36-15-14-35-13-
    12-34-11-10-33/h6-9,33H,1
    0-28H2,1-5H3;
    VJYAJQFKKLYARJ-UHFFFAOYSA-N    		 CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCC
    OCCOCCOCCO)cc1; CC(C)(C)CC(C)(C)c1ccc(cc
    1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO; O(c1ccc(
    cc1)C(C)(C)CC(C)(C)C)CCOCCOCCOCCOCCOCCOC
    COCCOCCO    		 2-(2-{2-[2-(2-{2-[2-(2-{2-[4-(1,1,3,3-TETRAMETHYL-BUTYL)-PHENOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOX Y}-ETHOXY)-ETHANOL;
    TRITON X-100
    18642
    EGD
    ZINC000002016764    		 0 C3 H9 N3 InChI=1S/C3H9N3/c1-2-6-3(
    4)5/h2H2,1H3,(H4,4,5,6);
    KEWLVUBYGUZFKX-UHFFFAOYSA-N    		 [H]N=C(N)NCC; CCNC(N)=N; [N@H]=C(N)NCC;
    [H]/N=C(\N)/NCC    		 N-ETHYLGUANIDINE
    18643
    EGE    		 1 C18 H15 N5 O5 S InChI=1S/C18H15N5O5S/c19-
    14-10-16(24)13(18(25)26)9
    -15(14)22-21-11-4-6-12(7-
    5-11)29(27,28)23-17-3-1-2
    -8-20-17/h1-10,24H,19H2,(
    H,20,23)(H,25,26)/b22-21+;
    KIEQFSOPBAHUOM-QURGRASLSA-N    		 c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N=Nc3cc(c(
    cc3N)O)C(=O)O; Nc1cc(O)c(cc1N=Nc2ccc(cc2
    )[S](=O)(=O)Nc3ccccn3)C(O)=O; c1ccnc(c1)
    NS(=O)(=O)c2ccc(cc2)/N=N/c3cc(c(cc3N)O)C
    (=O)O    		 4-azanyl-2-oxidanyl-5-[(~{E})-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
    18644
    EGF    		 1 C33 H41 N5 O8 InChI=1S/C33H41N5O8/c1-20
    (2)27(36-31(41)25-18-21(3
    )46-38-25)32(42)37-28-29(
    22-10-6-4-7-11-22)45-17-9
    -5-8-16-44-26(39)13-12-24
    (35-33(28)43)19-23-14-15-
    34-30(23)40/h4-8,10-13,18
    ,20,23-24,27-29H,9,14-17,
    19H2,1-3H3,(H,34,40)(H,35
    ,43)(H,36,41)(H,37,42)/b8
    -5+,13-12-/t23-,24+,27-,2
    8-,29-/m0/s1;
    XPQNIWALCQRNAP-GPCDZKPZSA-N    		 Cc1cc(no1)C(=O)NC(C(C)C)C(=O)NC2C(OCCC=C
    COC(=O)C=CC(NC2=O)CC3CCNC3=O)c4ccccc4; C
    C(C)[CH](NC(=O)c1cc(C)on1)C(=O)N[CH]2[CH
    ](OCCC=CCOC(=O)C=C[CH](C[CH]3CCNC3=O)NC2
    =O)c4ccccc4; CC(C)[C@H](NC(=O)c1cc(C)on1
    )C(=O)N[C@H]2[C@@H](OCC/C=C/COC(=O)\C=C/
    [C@H](C[C@@H]3CCNC3=O)NC2=O)c4ccccc4; Cc
    1cc(no1)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]2[
    C@@H](OCC/C=C/COC(=O)/C=C\[C@@H](NC2=O)C
    [C@@H]3CCNC3=O)c4ccccc4    		 ~{N}-[(2~{S})-1-[[(2~{S},3~{S},6~{S},7~{Z},12~{E})-4,9-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-2-phenyl-1,10-dioxa-5-azacyclopentadeca-7,12-dien-3-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
    18645
    EGG    		 0 C22 H18 O11 InChI=1S/C22H18O11/c23-10
    -5-12(24)11-7-18(33-22(31
    )9-3-15(27)20(30)16(28)4-
    9)21(32-17(11)6-10)8-1-13
    (25)19(29)14(26)2-8/h1-6,
    18,21,23-30H,7H2/t18-,21-
    /m1/s1;
    WMBWREPUVVBILR-WIYYLYMNSA-N    		 c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(c
    c3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O; Oc1cc(
    O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H
    ](Oc2c1)c4cc(O)c(O)c(O)c4; c1c(cc(c(c1O)
    O)O)C2C(Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c
    (c4)O)O)O; Oc1cc(O)c2C[CH](OC(=O)c3cc(O)
    c(O)c(O)c3)[CH](Oc2c1)c4cc(O)c(O)c(O)c4;
    O=C(OC2Cc3c(OC2c1cc(O)c(O)c(O)c1)cc(O)c
    c3O)c4cc(O)c(O)c(O)c4    		 (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate;
    epigallocatechin 3-gallate
    18646
    EGH
    ZINC000002469612    		 1 C18 H17 Br F N O4 InChI=1S/C18H17BrFNO4/c1-
    23-14-8-13-16(18(25-3)17(
    14)24-2)11(7-15(22)21-13)
    10-6-9(19)4-5-12(10)20/h4
    -6,8,11H,7H2,1-3H3,(H,21,
    22)/t11-/m0/s1;
    PWBKGPVHXOKOOE-NSHDSACASA-N    		 COc1cc2c(c(c1OC)OC)[C@@H](CC(=O)N2)c3cc(
    ccc3F)Br; COc1cc2NC(=O)C[CH](c3cc(Br)ccc
    3F)c2c(OC)c1OC; COc1cc2NC(=O)C[C@@H](c3c
    c(Br)ccc3F)c2c(OC)c1OC; COc1cc2c(c(c1OC)
    OC)C(CC(=O)N2)c3cc(ccc3F)Br    		 (4~{R})-4-(5-bromanyl-2-fluoranyl-phenyl)-5,6,7-trimethoxy-3,4-dihydro-1~{H}-quinolin-2-one
    18647
    EGI
    ZINC000001735154    		 1 C7 H7 N O4 S InChI=1S/C7H7NO4S/c1-2-12
    -7(9)5-3-4-6(13-5)8(10)11
    /h3-4H,2H2,1H3;
    COLIROLDWDCDLN-UHFFFAOYSA-N    		 CCOC(=O)c1ccc(s1)[N+](=O)[O-]; CCOC(=O)c
    1sc(cc1)[N+]([O-])=O    		 ethyl 5-nitrothiophene-2-carboxylate
    18648
    EGJ    		 1 C27 H26 Cl F N4 O2 S InChI=1S/C27H26ClFN4O2S/c
    1-17-14-27(25(34)35,9-11-
    33(17)16-19-6-4-8-21(28)2
    4(19)29)15-22-20-7-3-2-5-
    18(20)13-23(31-22)32-26-3
    0-10-12-36-26/h2-8,10,12-
    13,17H,9,11,14-16H2,1H3,(
    H,34,35)(H,30,31,32)/t17-
    ,27+/m0/s1;
    GKVNGMCPNCGMBE-CBZJRKILSA-N    		 C[CH]1C[C](CCN1Cc2cccc(Cl)c2F)(Cc3nc(Nc4
    sccn4)cc5ccccc35)C(O)=O; C[C@H]1C[C@](CC
    N1Cc2cccc(Cl)c2F)(Cc3nc(Nc4sccn4)cc5cccc
    c35)C(O)=O; c5ccc(CN1CCC(C(O)=O)(CC1C)Cc
    2c4ccccc4cc(n2)Nc3sccn3)c(c5Cl)F; CC1CC(
    CCN1Cc2cccc(c2F)Cl)(Cc3c4ccccc4cc(n3)Nc5
    nccs5)C(=O)O; C[C@H]1C[C@](CCN1Cc2cccc(c
    2F)Cl)(Cc3c4ccccc4cc(n3)Nc5nccs5)C(=O)O    		 (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid
    18649
    EGK    		 1 C16 H18 F3 N3 InChI=1S/C16H18F3N3/c17-1
    6(18,19)13-5-1-2-6-15(13)
    21-14-7-3-4-11-8-22(10-20
    )9-12(11)14/h1-2,5-6,11-1
    2,14,21H,3-4,7-9H2/t11-,1
    2+,14-/m1/s1;
    BAWNDWQWOFOQKR-MBNYWOFBSA-N    		 c1ccc(c(c1)C(F)(F)F)NC2CCCC3C2CN(C3)C#N;
    FC(F)(F)c1ccccc1N[CH]2CCC[CH]3CN(C[CH]2
    3)C#N; FC(F)(F)c1ccccc1NC1CCCC2CN(CC21)C
    #N; c1ccc(c(c1)C(F)(F)F)N[C@@H]2CCC[C@H]
    3[C@@H]2CN(C3)C#N; FC(F)(F)c1ccccc1N[C@@
    H]2CCC[C@@H]3CN(C[C@H]23)C#N    		 (3aR,4R,7aS)-4-[2-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile
    18650
    EGL    		 0 C2 H6 O2 InChI=1/C2H6O2/c3-1-2-4/h
    3-4H,1-2H2;
    LYCAIKOWRPUZTN-UHFFFAOYAD    		 OCCO; C(CO)O ETHYLENE GLYCOL
    18651
    EGM
    CHEMBL100768
    ZINC000000132913    		 6 C9 H10 O2 InChI=1S/C9H10O2/c1-2-7-3
    -5-8(6-4-7)9(10)11/h3-6H,
    2H2,1H3,(H,10,11);
    ZQVKTHRQIXSMGY-UHFFFAOYSA-N    		 CCc1ccc(cc1)C(=O)O; O=C(O)c1ccc(cc1)CC;
    CCc1ccc(cc1)C(O)=O    		 4-ethylbenzoic acid
    18652
    EGN    		 1 C23 H32 N3 O2 S InChI=1S/C23H31N3O2S/c1-2
    -26-20-11-7-6-10-19(20)21
    (16-22(26)27)29-17-23(28)
    25-14-12-24(13-15-25)18-8
    -4-3-5-9-18/h6-7,10-11,16
    ,18H,2-5,8-9,12-15,17H2,1
    H3/p+1;
    ZOILQSINXFCIAF-UHFFFAOYSA-O    		 CCN1c2ccccc2C(=CC1=O)SCC(=O)N3CC[NH+](CC
    3)C4CCCCC4; CCN1C(=O)C=C(SCC(=O)N2CC[NH+
    ](CC2)C3CCCCC3)c4ccccc14    		 4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]sulfanyl-1-ethyl-quinolin-2-one
    18653
    EGO    		 2 C24 H18 Cl F N2 O3 InChI=1S/C24H18ClFN2O3/c1
    -15-13-27-28(23(15)17-7-9
    -20(25)21(26)11-17)18-8-1
    0-22(19(12-18)24(29)30)31
    -14-16-5-3-2-4-6-16/h2-13
    H,14H2,1H3,(H,29,30);
    NWWKXTLGLBRUHA-UHFFFAOYSA-N    		 Cc1cnn(c2ccc(OCc3ccccc3)c(c2)C(O)=O)c1c4
    ccc(Cl)c(F)c4; Cc1cnn(c1c2ccc(c(c2)F)Cl)
    c3ccc(c(c3)C(=O)O)OCc4ccccc4    		 5-[5-(4-chloranyl-3-fluoranyl-phenyl)-4-methyl-pyrazol-1-yl]-2-phenylmethoxy-benzoic acid
    18654
    EGP
    CHEMBL4163317    		 4 C31 H39 N7 O2 S InChI=1S/C31H39N7O2S/c1-3
    5-10-12-36(13-11-35)20-24
    -21-38(22-30(39)37-14-16-
    40-17-15-37)29-18-25(6-7-
    27(24)29)34-31(41)32-9-8-
    23-19-33-28-5-3-2-4-26(23
    )28/h2-7,18-19,21,33H,8-1
    7,20,22H2,1H3,(H2,32,34,4
    1);
    KSDJEFBPBCSCLA-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2cn(c3c2ccc(c3)NC(=S)NCCc4c
    [nH]c5c4cccc5)CC(=O)N6CCOCC6; CN1CCN(CC1
    )Cc2cn(CC(=O)N3CCOCC3)c4cc(NC(=S)NCCc5c[
    nH]c6ccccc56)ccc24; n2(cc(CN1CCN(C)CC1)c
    3ccc(cc23)NC(NCCc4cnc5ccccc45)=S)CC(=O)N
    6CCOCC6    		 N-[2-(1H-indol-3-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-yl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-6-yl}thiourea
    18655
    EGR
    CHEMBL453196
    ZINC000000021790    		 4 C9 H10 O5 InChI=1S/C9H10O5/c1-2-14-
    9(13)5-3-6(10)8(12)7(11)4
    -5/h3-4,10-12H,2H2,1H3;
    VFPFQHQNJCMNBZ-UHFFFAOYSA-N    		 CCOC(=O)c1cc(O)c(O)c(O)c1; CCOC(=O)c1cc(
    c(c(c1)O)O)O; O=C(OCC)c1cc(O)c(O)c(O)c1    		 ethyl 3,4,5-trihydroxybenzoate;
    ethyl gallate
    18656
    EGT
    CHEMBL47386
    DB03823
    ZINC000003870336    		 2 C15 H14 O7 InChI=1S/C15H14O7/c16-7-3
    -9(17)8-5-12(20)15(22-13(
    8)4-7)6-1-10(18)14(21)11(
    19)2-6/h1-4,12,15-21H,5H2
    /t12-,15-/m1/s1;
    XMOCLSLCDHWDHP-IUODEOHRSA-N    		 c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(c
    c3O2)O)O)O; O[C@@H]1Cc2c(O)cc(O)cc2O[C@@
    H]1c3cc(O)c(O)c(O)c3; Oc1cc(cc(O)c1O)C3O
    c2cc(O)cc(O)c2CC3O; c1c(cc(c(c1O)O)O)C2C
    (Cc3c(cc(cc3O2)O)O)O; O[CH]1Cc2c(O)cc(O)
    cc2O[CH]1c3cc(O)c(O)c(O)c3    		 2-(3,4,5-TRIHYDROXY-PHENYL)-CHROMAN-3,5,7-TRIOL;
    EPIGALLOCATECHIN
    18657
    EGU    		 2 C21 H16 Cl2 F N3 O4 S InChI=1S/C21H16Cl2FN3O4S/
    c1-26(16-7-14(22)15(24)6-
    13(16)20(29)30)19(28)17-1
    8(23)32-21(25-17)27-8-10-
    3-4-12(31-2)5-11(10)9-27/
    h3-7H,8-9H2,1-2H3,(H,29,3
    0);
    LTJYYDAAQPZAGJ-UHFFFAOYSA-N    		 CN(c1cc(c(cc1C(=O)O)F)Cl)C(=O)c2c(sc(n2)
    N3Cc4ccc(cc4C3)OC)Cl; COc1ccc2CN(Cc2c1)c
    3sc(Cl)c(n3)C(=O)N(C)c4cc(Cl)c(F)cc4C(O)
    =O    		 4-chloranyl-2-[[5-chloranyl-2-(5-methoxy-1,3-dihydroisoindol-2-yl)-1,3-thiazol-4-yl]carbonyl-methyl-amino]-5-fluoranyl-benzoic acid
    18658
    EGV    		 8 C6 H11 N3 O4 InChI=1S/C6H11N3O4/c7-6(8
    )9-2-3(10)1-4(11)5(12)13/
    h3,10H,1-2H2,(H,12,13)(H4
    ,7,8,9)/t3-/m0/s1;
    RPBOKETVUMOUHD-VKHMYHEASA-N    		 C(C(CNC(=N)N)O)C(=O)C(=O)O; NC(=N)NC[CH]
    (O)CC(=O)C(O)=O; NC(=N)NC[C@@H](O)CC(=O)
    C(O)=O; C(O)(C(CC(CNC(=N)\N)O)=O)=O; [H]
    /N=C(/N)\NC[C@H](CC(=O)C(=O)O)O    		 (4S)-5-carbamimidamido-4-hydroxy-2-oxopentanoic acid
    18659
    EGW
    CHEMBL4129789    		 2 C25 H23 F N2 O3 InChI=1S/C25H23FN2O3/c26-
    21-8-4-17(5-9-21)18-12-14
    -28(15-13-18)25(30)20-2-1
    -3-23(16-20)31-22-10-6-19
    (7-11-22)24(27)29/h1-11,1
    6,18H,12-15H2,(H2,27,29);
    GKQVMMKXPPAKMY-UHFFFAOYSA-N    		 c1cc(cc(c1)Oc2ccc(cc2)C(=O)N)C(=O)N3CCC(
    CC3)c4ccc(cc4)F; NC(=O)c1ccc(Oc2cccc(c2)
    C(=O)N3CCC(CC3)c4ccc(F)cc4)cc1    		 4-[3-[4-(4-fluorophenyl)piperidin-1-yl]carbonylphenoxy]benzamide
    18660
    EGX
    CHEMBL4594851    		 2 C22 H19 N3 O2 InChI=1S/C22H19N3O2/c26-2
    1-17-4-1-2-5-18(17)22(27)
    20-16(6-3-7-19(20)21)14-1
    2-24-25(13-14)15-8-10-23-
    11-9-15/h1-7,12-13,15,23H
    ,8-11H2;
    RUCYSQLKCYBLDW-UHFFFAOYSA-N    		 O=C1c2ccccc2C(=O)c3c1cccc3c4cnn(c4)C5CCN
    CC5; c1ccc2c(c1)C(=O)c3cccc(c3C2=O)c4cnn
    (c4)C5CCNCC5    		 1-(1-piperidin-4-ylpyrazol-4-yl)anthracene-9,10-dione
    18661
    EGY    		 37 C33 H67 N O8 P InChI=1S/C33H66NO8P/c1-6-
    8-10-12-14-16-17-18-20-22
    -24-26-33(36)42-31(30-41-
    43(37,38)40-28-27-34(3,4)
    5)29-39-32(35)25-23-21-19
    -15-13-11-9-7-2/h31H,6-30
    H2,1-5H3/p+1/t31-/m1/s1;
    GGHWXDCJHDYMKO-WJOKGBTCSA-O    		 CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)C
    OP(=O)(O)OCC[N+](C)(C)C; CCCCCCCCCCCCCC(
    =O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OC
    C[N+](C)(C)C; CCCCCCCCCCCCCC(=O)O[CH](CO
    C(=O)CCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C
    )C; CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC
    CCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C; OP(=O
    )(OCC[N+](C)(C)C)OCC(COC(=O)CCCCCCCCCC)O
    C(=O)CCCCCCCCCCCCC    		 (4R,7R)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(undecanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphadocosan-1-aminium
    18662
    EGZ    		 1 C18 H25 N O13 S InChI=1S/C18H25NO13S/c20-
    2-6-8(22)10(24)11(25)17(3
    0-6)32-12-9(23)7(3-21)31-
    18-14(12)33-13-5(29-18)1-
    4(16(27)28)19-15(13)26/h4
    ,6-12,14,17-18,20-25H,1-3
    H2,(H,19,26)(H,27,28)/t4-
    ,6+,7+,8-,9-,10-,11+,12-,
    14+,17-,18+/m0/s1;
    KSBRDJCDBWXRJR-MOOBIBRYSA-N    		 C1[C@H](NC(=O)C2=C1O[C@@H]3[C@H](S2)[C@H
    ]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H
    ]([C@H]([C@H](O4)CO)O)O)O)C(=O)O; OC[CH]
    1O[CH](O[CH]2[CH](O)[CH](CO)O[CH]3OC4=C(
    S[CH]23)C(=O)N[CH](C4)C(O)=O)[CH](O)[CH]
    (O)[CH]1O; C1C(NC(=O)C2=C1OC3C(S2)C(C(C(
    O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)C(=O)O; O
    C[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO
    )O[C@H]3OC4=C(S[C@H]23)C(=O)N[C@@H](C4)C
    (O)=O)[C@H](O)[C@@H](O)[C@H]1O    		 (3~{R},5~{R},6~{S},7~{S},8~{R},13~{S})-5-(hydroxymethyl)-7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-11-oxidanylidene-2,4-dioxa-9-thia-12-azatricyclo[8.4.0.0^{3,8}]tetradec-1(10)-ene-13-carboxylic acid
    18663
    EH0    		 4 C28 H21 Cl F2 N2 O9 InChI=1S/C28H21ClF2N2O9/c
    29-17-10-16(20(34)11-21(1
    7)35)25-23(15-8-18(30)26(
    19(31)9-15)41-7-1-2-22(36
    )37)24(33-42-25)27(38)32-
    12-13-3-5-14(6-4-13)28(39
    )40/h3-6,8-11,34-35H,1-2,
    7,12H2,(H,32,38)(H,36,37)
    (H,39,40);
    SZFDJLAHDKEQBS-UHFFFAOYSA-N    		 c1cc(ccc1CNC(=O)c2c(c(on2)c3cc(c(cc3O)O)
    Cl)c4cc(c(c(c4)F)OCCCC(=O)O)F)C(=O)O; OC
    (=O)CCCOc1c(F)cc(cc1F)c2c(onc2C(=O)NCc3c
    cc(cc3)C(O)=O)c4cc(Cl)c(O)cc4O    		 4-[[[4-[3,5-bis(fluoranyl)-4-(4-oxidanyl-4-oxidanylidene-butoxy)phenyl]-5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]benzoic acid
    18664
    EH1
    CHEMBL3593500
    ZINC000001715188    		 2 C13 H16 O2 InChI=1S/C13H16O2/c14-13(
    15)12-8-6-11(7-9-12)10-4-
    2-1-3-5-10/h6-10H,1-5H2,(
    H,14,15);
    QCIWHVKGVVQHIY-UHFFFAOYSA-N    		 c1cc(ccc1C2CCCCC2)C(=O)O; C1(CCCCC1)c2cc
    c(C(=O)O)cc2; OC(=O)c1ccc(cc1)C2CCCCC2    		 4-cyclohexylbenzoic acid
    18665
    EH2
    ZINC000000173532    		 1 C13 H10 O2 S InChI=1S/C13H10O2S/c14-13
    (15)12-6-2-1-4-10(12)7-8-
    11-5-3-9-16-11/h1-9H,(H,1
    4,15)/b8-7+;
    ISSJZCAENPGUEW-BQYQJAHWSA-N    		 c1ccc(c(c1)/C=C/c2cccs2)C(=O)O; OC(=O)c1
    ccccc1C=Cc2sccc2; OC(=O)c1ccccc1\C=C\c2s
    ccc2; c1ccc(c(c1)C=Cc2cccs2)C(=O)O    		 2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid
    18666
    EH3    		 2 C30 H34 Cl N3 O9 S InChI=1S/C30H34ClN3O9S/c1
    -44(40,41)34-12-10-21(11-
    13-34)42-20-8-6-18(7-9-20
    )26-27(29(37)32-16-17-2-4
    -19(5-3-17)30(38)39)33-43
    -28(26)22-14-23(31)25(36)
    15-24(22)35/h6-9,14-15,17
    ,19,21,35-36H,2-5,10-13,1
    6H2,1H3,(H,32,37)(H,38,39
    )/t17-,19+;
    AKZGGZLLGOJKMH-IZAXUBKRSA-N    		 C[S](=O)(=O)N1CCC(CC1)Oc2ccc(cc2)c3c(onc
    3C(=O)NC[C@H]4CC[C@H](CC4)C(O)=O)c5cc(Cl
    )c(O)cc5O; C[S](=O)(=O)N1CCC(CC1)Oc2ccc(
    cc2)c3c(onc3C(=O)NC[CH]4CC[CH](CC4)C(O)=
    O)c5cc(Cl)c(O)cc5O; CS(=O)(=O)N1CCC(CC1)
    Oc2ccc(cc2)c3c(onc3C(=O)NCC4CCC(CC4)C(=O
    )O)c5cc(c(cc5O)O)Cl    		 4-[[[5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]cyclohexane-1-carboxylic acid
    18667
    EH5
    DB03063    		 1 C46 H51 N3 O10 InChI=1S/C46H51N3O10/c1-5
    5-40-25-33(26-41(56-2)43(
    40)57-28-32-13-7-4-8-14-3
    2)44(52)47-36(23-30-11-5-
    3-6-12-30)37(50)27-48(21-
    19-31-17-18-38-39(24-31)5
    9-29-58-38)42(51)20-22-49
    -45(53)34-15-9-10-16-35(3
    4)46(49)54/h3-16,25-26,31
    ,36-39,50H,17-24,27-29H2,
    1-2H3,(H,47,52)/t31-,36-,
    37-,38?,39?/m0/s1;
    PJQGNNQTZMYXOB-HAMMGQCISA-N    		 O=C2c1ccccc1C(=O)N2CCC(=O)N(CC(O)C(NC(=O
    )c4cc(OC)c(OCc3ccccc3)c(OC)c4)Cc5ccccc5)
    CCC6CCC7OCOC7C6; COc1cc(cc(OC)c1OCc2cccc
    c2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CN(CC
    [C@@H]4CC[C@@H]5OCO[C@@H]5C4)C(=O)CCN6C(
    =O)c7ccccc7C6=O; COc1cc(cc(c1OCc2ccccc2)
    OC)C(=O)NC(Cc3ccccc3)C(CN(CCC4CCC5C(C4)O
    CO5)C(=O)CCN6C(=O)c7ccccc7C6=O)O; COc1cc
    (cc(OC)c1OCc2ccccc2)C(=O)N[CH](Cc3ccccc3
    )[CH](O)CN(CC[CH]4CC[CH]5OCO[CH]5C4)C(=O
    )CCN6C(=O)c7ccccc7C6=O; COc1cc(cc(c1OCc2
    ccccc2)OC)C(=O)N[C@@H](Cc3ccccc3)[C@H](C
    N(CCC4CCC5C(C4)OCO5)C(=O)CCN6C(=O)c7cccc
    c7C6=O)O    		 N-(1-BENZYL-3-{[3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-PROPIONYL]-[2-(HEXAHYDRO-BENZO[1,3]DIOXOL-5-YL)-ETHYL]-AMINO}-2-HYDROXY-PROPYL)-4-BENZYLOXY-3,5-DIMETHOXY-BENZAMIDE
    18668
    EH6
    CHEMBL4632412    		 1 C19 H14 Cl N O2 InChI=1S/C19H14ClNO2/c20-
    15-10-6-12-17(18(15)13-7-
    2-1-3-8-13)21-16-11-5-4-9
    -14(16)19(22)23/h1-12,21H
    ,(H,22,23);
    TZKVOTHQTFDACW-UHFFFAOYSA-N    		 OC(=O)c1ccccc1Nc2cccc(Cl)c2c3ccccc3; c1c
    cc(cc1)c2c(cccc2Cl)Nc3ccccc3C(=O)O    		 2-[(3-chloranyl-2-phenyl-phenyl)amino]benzoic acid
    18669
    EH8
    CHEMBL5265919    		 1 C15 H13 N3 InChI=1S/C15H13N3/c1-18-1
    1-17-14(12-5-3-2-4-6-12)1
    5(18)13-7-9-16-10-8-13/h2
    -11H,1H3;
    NSJCXUONRHOYTD-UHFFFAOYSA-N    		 Cn1cnc(c1c2ccncc2)c3ccccc3; Cn1cnc(c2ccc
    cc2)c1c3ccncc3    		 4-(3-methyl-5-phenyl-imidazol-4-yl)pyridine
    18670
    EH9
    CHEMBL296435
    DB07711
    ZINC000001558334    		 5 C14 H23 N5 O InChI=1S/C14H23N5O/c1-3-4
    -5-6-7-11(10(2)20)19-9-18
    -12-13(15)16-8-17-14(12)1
    9/h8-11,20H,3-7H2,1-2H3,(
    H2,15,16,17)/t10-,11+/m0/
    s1;
    IOSAAWHGJUZBOG-WDEREUQCSA-N    		 n1c(c2ncn(c2nc1)C(CCCCCC)C(O)C)N; CCCCCC
    C(C(C)O)n1cnc2c1ncnc2N; CCCCCC[C@H]([C@H
    ](C)O)n1cnc2c1ncnc2N; CCCCCC[CH]([CH](C)
    O)n1cnc2c(N)ncnc12; CCCCCC[C@H]([C@H](C)
    O)n1cnc2c(N)ncnc12    		 (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol;
    Erythro-9-[3-(2-hydroxynonyl)] adenine;
    EHNA
    18671
    EHA
    CHEMBL201880
    DB04689
    ZINC000012504466    		 1 C33 H31 N O5 InChI=1S/C33H31NO5/c1-2-7
    -29-28-13-10-26(33(37)23-
    8-4-3-5-9-23)20-24(28)11-
    15-31(29)39-19-6-18-38-27
    -12-14-30-25(21-27)16-17-
    34(30)22-32(35)36/h3-5,8-
    17,20-21H,2,6-7,18-19,22H
    2,1H3,(H,35,36);
    ZXWVCCFKIRBLDP-UHFFFAOYSA-N    		 CCCc1c2ccc(cc2ccc1OCCCOc3ccc4c(c3)ccn4CC
    (=O)O)C(=O)c5ccccc5; O=C(c1ccccc1)c5cc4c
    cc(OCCCOc2cc3c(cc2)n(cc3)CC(=O)O)c(c4cc5
    )CCC; CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2
    )ccc4cc(ccc14)C(=O)c5ccccc5    		 (5-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPOXY}-1H-INDOL-1-YL)ACETIC ACID;
    2-{5-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID
    18672
    EHB
    CHEMBL1232500
    ZINC000058626729    		 4 C12 H13 N O2 S InChI=1S/C12H13NO2S/c1-3-
    13-10-7-9(15)4-5-11(10)16
    -12(13)6-8(2)14/h4-7,15H,
    3H2,1-2H3/b12-6-;
    GCSZJMUFYOAHFY-SDQBBNPISA-N    		 CCN1C(Sc2ccc(O)cc12)=CC(C)=O; CCN1c2cc(c
    cc2SC1=CC(=O)C)O; O=C(\C=C2/Sc1ccc(O)cc1
    N2CC)C; CCN\1c2cc(ccc2S/C1=C\C(=O)C)O; C
    CN1\C(Sc2ccc(O)cc12)=C\C(C)=O    		 (1Z)-1-(3-ethyl-5-hydroxy-1,3-benzothiazol-2(3H)-ylidene)propan-2-one
    18673
    EHC
    CHEMBL4632369    		 1 C21 H16 Cl N O3 InChI=1S/C21H16ClNO3/c22-
    16-5-3-7-18(23-17-6-2-1-4
    -15(17)21(24)25)20(16)14-
    8-9-19-13(12-14)10-11-26-
    19/h1-9,12,23H,10-11H2,(H
    ,24,25);
    LOEBSRSQBHSNFT-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)O)Nc2cccc(c2c3ccc4c(c3)C
    CO4)Cl; OC(=O)c1ccccc1Nc2cccc(Cl)c2c3ccc
    4OCCc4c3    		 2-[[3-chloranyl-2-(2,3-dihydro-1-benzofuran-5-yl)phenyl]amino]benzoic acid
    18674
    EHD
    CHEMBL65
    DB04690
    ZINC000000105309    		 1 C20 H16 N2 O4 InChI=1S/C20H16N2O4/c1-2-
    20(25)14-8-16-17-12(7-11-
    5-3-4-6-15(11)21-17)9-22(
    16)18(23)13(14)10-26-19(2
    0)24/h3-8,25H,2,9-10H2,1H
    3/t20-/m0/s1;
    VSJKWCGYPAHWDS-FQEVSTJZSA-N    		 CCC1(C2=C(COC1=O)C(=O)N3Cc4cc5ccccc5nc4C
    3=C2)O; CC[C@@]1(C2=C(COC1=O)C(=O)N3Cc4c
    c5ccccc5nc4C3=C2)O; CC[C]1(O)C(=O)OCC2=C
    1C=C3N(Cc4cc5ccccc5nc34)C2=O; CC[C@@]1(O
    )C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O
    ; O=C1N4C(=CC2=C1COC(=O)C2(O)CC)c3nc5c(c
    c3C4)cccc5    		 4-ETHYL-4-HYDROXY-1,12-DIHYDRO-4H-2-OXA-6,12A-DIAZA-DIBENZO[B,H]FLUORENE-3,13-DIONE;
    CAMPTOTHECIN
    18675
    EHE
    CHEMBL5270364
    ZINC000072397705    		 1 C16 H19 N3 O InChI=1S/C16H19N3O/c1-12-
    11-15(20)19(14-7-9-17-10-
    8-14)18-16(12)13-5-3-2-4-
    6-13/h2-6,11,14,17H,7-10H
    2,1H3;
    TWZULJZXADJJPI-UHFFFAOYSA-N    		 CC1=CC(=O)N(N=C1c2ccccc2)C3CCNCC3 5-methyl-6-phenyl-2-piperidin-4-yl-pyridazin-3-one
    18676
    EHF
    CHEMBL1205903
    ZINC000003954245    		 2 C20 H18 N2 O5 InChI=1S/C20H18N2O5/c1-2-
    20(27,19(25)26)14-8-16-17
    -12(9-22(16)18(24)13(14)1
    0-23)7-11-5-3-4-6-15(11)2
    1-17/h3-8,23,27H,2,9-10H2
    ,1H3,(H,25,26)/t20-/m0/s1;
    SARNOWGPKQIWFT-FQEVSTJZSA-N    		 CC[C](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4ccc
    cc4nc3C2=C1; CC[C@@](O)(C(O)=O)C1=C(CO)C
    (=O)N2Cc3cc4ccccc4nc3C2=C1; CCC(C1=C(C(=
    O)N2Cc3cc4ccccc4nc3C2=C1)CO)(C(=O)O)O; C
    C[C@](C1=C(C(=O)N2Cc3cc4ccccc4nc3C2=C1)C
    O)(C(=O)O)O; O=C(O)C(O)(C=4C=C3c2nc1cccc
    c1cc2CN3C(=O)C=4CO)CC    		 (2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl]butanoic acid;
    Camptothecin, open form
    18677
    EHG
    ZINC000098208831    		 0 C12 H18 N5 O8 P InChI=1S/C12H18N5O8P/c13-
    12-15-10-9(11(16-12)23-2-
    1-18)14-5-17(10)8-3-6(19)
    7(25-8)4-24-26(20,21)22/h
    5-8,18-19H,1-4H2,(H2,13,1
    5,16)(H2,20,21,22)/t6-,7+
    ,8+/m0/s1;
    LGYJNJBQWIFPAM-XLPZGREQSA-N    		 c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)nc(nc2O
    CCO)N; Nc1nc(OCCO)c2ncn([CH]3C[CH](O)[CH
    ](CO[P](O)(O)=O)O3)c2n1; Nc1nc(OCCO)c2nc
    n([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
    )c2n1; O=P(O)(O)OCC3OC(n2cnc1c2nc(nc1OCC
    O)N)CC3O; c1nc2c(n1[C@H]3C[C@@H]([C@H](O
    3)COP(=O)(O)O)O)nc(nc2OCCO)N    		 9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-(2-hydroxyethoxy)-9H-purin-2-amine
    18678
    EHH    		 1 C18 H20 N4 InChI=1S/C18H20N4/c1-12-8
    -14(10-19)9-13(2)16(12)17
    -18(22(3)11-21-17)15-4-6-
    20-7-5-15/h4-9,11H,10,19H
    2,1-3H3;
    LYFZPAXTPPYSEC-UHFFFAOYSA-N    		 Cn1cnc(c1c2ccncc2)c3c(C)cc(CN)cc3C; Cc1c
    c(cc(c1c2c(n(cn2)C)c3ccncc3)C)CN    		 [3,5-dimethyl-4-(1-methyl-5-pyridin-4-yl-imidazol-4-yl)phenyl]methanamine
    18679
    EHI
    CHEMBL3703517
    ZINC000113424590    		 2 C19 H19 N5 InChI=1S/C19H19N5/c1-14-7
    -6-12-24-19(14)21-17(22-2
    4)10-11-18-20-16(13-23(18
    )2)15-8-4-3-5-9-15/h3-9,1
    2-13H,10-11H2,1-2H3;
    HEKVJERXQYDVFH-UHFFFAOYSA-N    		 Cn1cc(nc1CCc2nn3cccc(C)c3n2)c4ccccc4; Cc
    1cccn2c1nc(n2)CCc3nc(cn3C)c4ccccc4    		 8-methyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine
    18680
    EHK    		 1 C15 H18 N4 O InChI=1S/C15H18N4O/c1-11-
    10-14(20)19(13-4-8-17-9-5
    -13)18-15(11)12-2-6-16-7-
    3-12/h2-3,6-7,10,13,17H,4
    -5,8-9H2,1H3;
    DDBCCLBDEPERNR-UHFFFAOYSA-N    		 CC1=CC(=O)N(N=C1c2ccncc2)C3CCNCC3 5-methyl-2-piperidin-4-yl-6-pyridin-4-yl-pyridazin-3-one
    18681
    EHL
    CHEMBL1562819
    ZINC000004704365    		 15 C14 H10 N4 O4 S InChI=1S/C14H10N4O4S/c1-8
    -11(12(17-22-8)9-5-3-2-4-
    6-9)13(19)16-14-15-7-10(2
    3-14)18(20)21/h2-7H,1H3,(
    H,15,16,19);
    UYYQKLFHMYQRSN-UHFFFAOYSA-N    		 Cc1c(c(no1)c2ccccc2)C(=O)Nc3ncc(s3)[N+](
    =O)[O-]; Cc1onc(c2ccccc2)c1C(=O)Nc3sc(cn
    3)[N+]([O-])=O    		 5-methyl-N-(5-nitro-1,3-thiazol-2-yl)-3-phenyl-1,2-oxazole-4-carboxamide
    18682
    EHM
    CHEMBL117442    		 3 C4 H9 N O5 InChI=1S/C4H9NO5/c6-1-2(7
    )3(8)4(9)5-10/h2-3,6-8,10
    H,1H2,(H,5,9)/t2-,3-/m1/s
    1;
    SJYJPXDRLWCEKB-PWNYCUMCSA-N    		 C([C@H]([C@H](C(=O)NO)O)O)O; C(C(C(C(=O)
    NO)O)O)O; O=C(NO)C(O)C(O)CO; OC[CH](O)[C
    H](O)C(=O)NO; OC[C@@H](O)[C@@H](O)C(=O)N
    O    		 (2R,3R)-N,2,3,4-TETRAHYDROXYBUTANAMIDE;
    D-ERYTHRONOHYDROXAMATE
    18683
    EHN    		 0 C2 H6 InChI=1S/C2H6/c1-2/h1-2H3;
    OTMSDBZUPAUEDD-UHFFFAOYSA-N    		 CC ETHANE
    18684
    EHO
    CHEMBL23832
    ZINC000000154642    		 2 C13 H11 N O2 InChI=1S/C13H11NO2/c15-13
    (16)11-8-4-5-9-12(11)14-1
    0-6-2-1-3-7-10/h1-9,14H,(
    H,15,16);
    ZWJINEZUASEZBH-UHFFFAOYSA-N    		 c1ccc(cc1)Nc2ccccc2C(=O)O; OC(=O)c1ccccc
    1Nc2ccccc2    		 2-phenylazanylbenzoic acid
    18685
    EHP    		 0 C9 H11 N O3 InChI=1/C9H11NO3/c10-8(9(
    12)13)5-6-2-1-3-7(11)4-6/
    h1-4,8,11H,5,10H2,(H,12,1
    3)/t8-/m0/s1/f/h12H;
    JZKXXXDKRQWDET-QAXLLPJCDO    		 N[CH](Cc1cccc(O)c1)C(O)=O; c1cc(cc(c1)O)
    C[C@@H](C(=O)O)N; O=C(O)C(N)Cc1cc(O)ccc1
    ; c1cc(cc(c1)O)CC(C(=O)O)N; N[C@@H](Cc1c
    ccc(O)c1)C(O)=O    		 3-HYDROXYPHENYLALANINE
    18686
    EHQ
    CHEMBL4749457    		 1 C13 H12 N4 O InChI=1S/C13H12N4O/c1-8-1
    2(9(2)18-17-8)13-11(7-15-
    16-13)10-3-5-14-6-4-10/h3
    -7H,1-2H3,(H,15,16);
    JYTPHNOPQGAILG-UHFFFAOYSA-N    		 Cc1c(c(on1)C)c2c(c[nH]n2)c3ccncc3; Cc1on
    c(C)c1c2n[nH]cc2c3ccncc3    		 3,5-dimethyl-4-(4-pyridin-4-yl-1~{H}-pyrazol-3-yl)-1,2-oxazole
    18687
    EHR
    CHEMBL4641484
    ZINC000026897417    		 1 C19 H15 N O2 InChI=1S/C19H15NO2/c21-19
    (22)16-11-5-7-13-18(16)20
    -17-12-6-4-10-15(17)14-8-
    2-1-3-9-14/h1-13,20H,(H,2
    1,22);
    YKXRPQKGOAZEFQ-UHFFFAOYSA-N    		 OC(=O)c1ccccc1Nc2ccccc2c3ccccc3; c1ccc(c
    c1)c2ccccc2Nc3ccccc3C(=O)O    		 2-[(2-phenylphenyl)amino]benzoic acid
    18688
    EHS
    ZINC000142623932    		 3 C20 H20 N2 O11 InChI=1S/C20H20N2O11/c23-
    7-11(21-17(28)9-3-1-5-13(
    24)15(9)26)20(32)33-8-12(
    19(30)31)22-18(29)10-4-2-
    6-14(25)16(10)27/h1-6,11-
    12,23-27H,7-8H2,(H,21,28)
    (H,22,29)(H,30,31)/t11-,1
    2-/m0/s1;
    KLXJDVFEFZPIMN-RYUDHWBXSA-N    		 OC[C@H](NC(=O)c1cccc(O)c1O)C(=O)OC[C@H](
    NC(=O)c2cccc(O)c2O)C(O)=O; c1cc(c(c(c1)O
    )O)C(=O)NC(CO)C(=O)OCC(C(=O)O)NC(=O)c2cc
    cc(c2O)O; c1cc(c(c(c1)O)O)C(=O)N[C@@H](C
    O)C(=O)OC[C@@H](C(=O)O)NC(=O)c2cccc(c2O)
    O; OC[CH](NC(=O)c1cccc(O)c1O)C(=O)OC[CH]
    (NC(=O)c2cccc(O)c2O)C(O)=O    		 2S-2-[(2,3-DIHYDROXYPHENYL)CARBONYLAMINO]-3-[(2S)-2-[(2,3-DIHYDROXYPHENYL)CARBONYLAMINO]-3-HYDROXY-PROPANOYL]OXY-PROPANOIC ACID
    18689
    EHT    		 1 C14 H14 N4 O InChI=1S/C14H14N4O/c1-9-1
    2(10(2)19-17-9)13-14(18(3
    )8-16-13)11-4-6-15-7-5-11
    /h4-8H,1-3H3;
    XPQAEPLMWBAUIW-UHFFFAOYSA-N    		 Cc1c(c(on1)C)c2c(n(cn2)C)c3ccncc3; Cn1cn
    c(c1c2ccncc2)c3c(C)onc3C    		 3,5-dimethyl-4-(1-methyl-5-pyridin-4-yl-imidazol-4-yl)-1,2-oxazole
    18690
    EHU
    CHEMBL4644810    		 1 C20 H17 Cl N2 O2 InChI=1S/C20H17ClN2O2/c1-
    22-17-12-11-16(18(19(17)2
    1)13-7-3-2-4-8-13)23-15-1
    0-6-5-9-14(15)20(24)25/h2
    -12,22-23H,1H3,(H,24,25);
    RZIPOOPDWJBCHO-UHFFFAOYSA-N    		 CNc1ccc(Nc2ccccc2C(O)=O)c(c1Cl)c3ccccc3;
    CNc1ccc(c(c1Cl)c2ccccc2)Nc3ccccc3C(=O)O    		 2-[[3-chloranyl-4-(methylamino)-2-phenyl-phenyl]amino]benzoic acid
    18691
    EHV    		 1 C11 H11 Br O4 InChI=1S/C11H11BrO4/c1-6-
    3-2-4-7(12)10(6)8(13)5-9(
    14)11(15)16/h2-4,9,14H,5H
    2,1H3,(H,15,16)/t9-/m0/s1;
    IVYZFNJLGIAMIT-VIFPVBQESA-N    		 Cc1cccc(Br)c1C(=O)C[CH](O)C(O)=O; Cc1ccc
    c(c1C(CC(C(O)=O)O)=O)Br; Cc1cccc(Br)c1C(
    =O)C[C@H](O)C(O)=O; Cc1cccc(c1C(=O)CC(C(
    =O)O)O)Br; Cc1cccc(c1C(=O)C[C@@H](C(=O)O
    )O)Br    		 (2S)-4-(2-bromo-6-methylphenyl)-2-hydroxy-4-oxobutanoic acid
    18692
    EHW    		 1 C18 H15 F N4 O InChI=1S/C18H15FN4O/c1-10
    -16(11(2)24-22-10)17-18(2
    3(3)9-21-17)14-6-7-20-15-
    8-12(19)4-5-13(14)15/h4-9
    H,1-3H3;
    FOQLCYIBXICLES-UHFFFAOYSA-N    		 Cn1cnc(c1c2ccnc3cc(F)ccc23)c4c(C)onc4C;
    Cc1c(c(on1)C)c2c(n(cn2)C)c3ccnc4c3ccc(c4
    )F    		 4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-1,2-oxazole
    18693
    EHX    		 1 C12 H11 N O2 InChI=1S/C12H11NO2/c14-15
    -12-8-4-3-6-10(12)9-5-1-2
    -7-11(9)13-12/h1-7,13-14H
    ,8H2/t12-/m1/s1;
    UZUUDVVIIUNBSP-GFCCVEGCSA-N    		 c1ccc2c(c1)C3=CC=CC[C@@]3(N2)OO; OO[C@]1
    2CC=CC=C1c3ccccc3N2; OO[C]12CC=CC=C1c3cc
    ccc3N2; c1ccc2c(c1)C3=CC=CCC3(N2)OO    		 (9aR)-9a-(dioxidanyl)-1,9-dihydrocarbazole
    18694
    EHY
    CHEMBL4175189
    ZINC000000073047    		 4 C14 H15 N3 S InChI=1S/C14H15N3S/c18-14
    (17-13-7-4-9-15-11-13)16-
    10-8-12-5-2-1-3-6-12/h1-7
    ,9,11H,8,10H2,(H2,16,17,1
    8);
    VMCPIEORRRSZLR-UHFFFAOYSA-N    		 S=C(NCCc1ccccc1)Nc2cccnc2; c1ccc(cc1)CCN
    C(Nc2cccnc2)=S; c1ccc(cc1)CCNC(=S)Nc2ccc
    nc2    		 N-(2-phenylethyl)-N'-pyridin-3-ylthiourea
    18695
    EHZ    		 240 C25 H49 N2 O9 P S InChI=1S/C25H49N2O9PS/c1-
    4-5-6-7-8-9-10-11-12-13-2
    0(28)18-22(30)38-17-16-26
    -21(29)14-15-27-24(32)23(
    31)25(2,3)19-36-37(33,34)
    35/h20,23,28,31H,4-19H2,1
    -3H3,(H,26,29)(H,27,32)(H
    2,33,34,35)/t20-,23-/m0/s
    1;
    JYSKQPQRUCZFIQ-REWPJTCUSA-N    		 CCCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(
    C)(C)COP(=O)(O)O)O)O; CCCCCCCCCCC[CH](O)
    CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[
    P](O)(O)=O; CCCCCCCCCCC[C@H](O)CC(=O)SCC
    NC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)
    =O; CCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCN
    C(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)O    		 ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3~{S})-3-oxidanyltetradecanethioate
    18696
    EI0    		 1 C20 H26 O5 InChI=1S/C20H26O5/c1-19(2
    ,3)25-17(22)15-13-20(18(2
    3)24-4,11-10-16(15)21)12-
    14-8-6-5-7-9-14/h5-9,15H,
    10-13H2,1-4H3/t15-,20-/m1
    /s1;
    WAKMFGLCJLDCIS-FOIQADDNSA-N    		 CC(C)(C)OC(=O)[C@@H]1C[C@@](CCC1=O)(Cc2c
    cccc2)C(=O)OC; CC(C)(C)OC(=O)C1CC(CCC1=O
    )(Cc2ccccc2)C(=O)OC; COC(=O)[C]1(CCC(=O)
    [CH](C1)C(=O)OC(C)(C)C)Cc2ccccc2; COC(=O
    )[C@]1(CCC(=O)[C@@H](C1)C(=O)OC(C)(C)C)C
    c2ccccc2; CC(C)(C)OC(=O)C1CC(Cc2ccccc2)(
    CCC1=O)C(=O)OC    		 ~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate
    18697
    EI1
    CHEMBL180517
    DB07712
    ZINC000013609494    		 2 C15 H14 N2 O2 InChI=1S/C15H14N2O2/c1-2-
    15-13-9-12(19)7-8-14(13)1
    6-17(15)10-3-5-11(18)6-4-
    10/h3-9,18-19H,2H2,1H3;
    XBMVVMYGKMGLJX-UHFFFAOYSA-N    		 CCc1c2cc(ccc2nn1c3ccc(cc3)O)O; Oc3ccc(n2
    nc1ccc(O)cc1c2CC)cc3; CCc1n(nc2ccc(O)cc1
    2)c3ccc(O)cc3    		 3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL
    18698
    EI3
    CHEMBL2205807
    DB11932
    ZINC000000403335    		 3 C12 H12 N2 InChI=1S/C12H12N2/c1-9-3-
    5-11(13-7-9)12-6-4-10(2)8
    -14-12/h3-8H,1-2H3;
    PTRATZCAGVBFIQ-UHFFFAOYSA-N    		 Cc1ccc(nc1)c2ccc(cn2)C; Cc1ccc(nc1)c2ccc
    (C)cn2    		 5-methyl-2-(5-methylpyridin-2-yl)pyridine
    18699
    EI4    		 0 C6 H12 N4 O2 InChI=1S/C6H12N4O2/c7-4(5
    (11)12)1-3-2-9-6(8)10-3/h
    3-4H,1-2,7H2,(H,11,12)(H3
    ,8,9,10)/t3-,4-/m0/s1;
    VFXRPXBQCNHQRQ-IMJSIDKUSA-N    		 C1C(NC(=N)N1)CC(C(=O)O)N; N[C@@H](C[C@H]
    1CNC(=N)N1)C(O)=O; N[CH](C[CH]1CNC(=N)N1
    )C(O)=O; [H]/N=C\1/NC[C@@H](N1)C[C@@H](C
    (=O)O)N    		 Enduracididine
    18700
    EI5    		 1 C23 H23 Cl N2 O3 InChI=1S/C23H23ClN2O3/c24
    -20-8-2-6-18(13-20)22(27)
    15-25-10-11-26-21-9-3-5-1
    7(14-21)16-4-1-7-19(12-16
    )23(28)29/h1-9,12-14,22,2
    5-27H,10-11,15H2,(H,28,29
    )/t22-/m1/s1;
    LLDXOPKUNJTIRF-JOCHJYFZSA-N    		 c1cc(cc(c1)C(=O)O)c2cccc(c2)NCCNC[C@H](c
    3cccc(c3)Cl)O; O[CH](CNCCNc1cccc(c1)c2cc
    cc(c2)C(O)=O)c3cccc(Cl)c3; c1cc(cc(c1)C(
    =O)O)c2cccc(c2)NCCNCC(c3cccc(c3)Cl)O; O[
    C@H](CNCCNc1cccc(c1)c2cccc(c2)C(O)=O)c3c
    ccc(Cl)c3    		 3-[3-[2-[[(2~{S})-2-(3-chlorophenyl)-2-oxidanyl-ethyl]amino]ethylamino]phenyl]benzoic acid
    18701
    EI7
    CHEMBL312443
    DB06554
    ZINC000019795995    		 6 C6 H8 N2 O2 InChI=1S/C6H8N2O2/c9-6-4-
    1-2-7-3-5(4)10-8-6/h7H,1-
    3H2,(H,8,9);
    ZXRVKCBLGJOCEE-UHFFFAOYSA-N    		 C1CNCC2=C1C(=O)NO2; O=C1NOC2=C1CCNC2 4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridin-3-one;
    gaboxadol
    18702
    EI8    		 4 C23 H16 F N3 O5 S2 InChI=1S/C23H16FN3O5S2/c2
    4-33(29,30)20-2-1-3-21(13
    -20)34(31,32)27(15-17-6-4
    -16(14-25)5-7-17)19-9-8-1
    8-10-11-26-23(28)22(18)12
    -19/h1-13H,15H2,(H,26,28);
    VDEDGNULGMBOAN-UHFFFAOYSA-N    		 C(#N)c1ccc(cc1)CN(c2cc3c(cc2)C=CNC3=O)S(
    c4cc(S(=O)(=O)F)ccc4)(=O)=O; c1cc(cc(c1)
    S(=O)(=O)F)S(=O)(=O)N(Cc2ccc(cc2)C#N)c3c
    cc4c(c3)C(=O)NC=C4; F[S](=O)(=O)c1cccc(c
    1)[S](=O)(=O)N(Cc2ccc(cc2)C#N)c3ccc4C=CN
    C(=O)c4c3    		 3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulfamoyl}benzene-1-sulfonyl fluoride
    18703
    EI9    		 4 C21 H16 F N3 O5 S2 InChI=1S/C21H16FN3O5S2/c2
    2-31(27,28)18-2-1-3-19(13
    -18)32(29,30)25(14-15-6-9
    -23-10-7-15)17-5-4-16-8-1
    1-24-21(26)20(16)12-17/h1
    -13H,14H2,(H,24,26);
    YZXHBGDGBOTODO-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccnc
    c2)c3ccc4c(c3)C(=O)NC=C4; F[S](=O)(=O)c1
    cccc(c1)[S](=O)(=O)N(Cc2ccncc2)c3ccc4C=C
    NC(=O)c4c3; C1(=O)NC=Cc2c1cc(cc2)N(Cc3cc
    ncc3)S(c4cccc(c4)S(=O)(=O)F)(=O)=O    		 3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride
    18704
    EIA    		 3 C29 H38 N2 O4 InChI=1S/C29H38N2O4/c1-3-
    18-16(2)14-22-20(18)10-11
    -21-19-6-4-8-26(33)30-13-
    5-7-24-28(34)27(29(35)31-
    24)25(32)12-9-17(19)15-23
    (21)22/h4,8-12,16-24,32H,
    3,5-7,13-15H2,1-2H3,(H,30
    ,33)(H,31,35)/b8-4-,12-9+
    ,27-25-/t16-,17-,18-,19+,
    20+,21-,22+,23+,24+/m1/s1;
    GHXZHWYUSAWISC-KZRBWAKNSA-N    		 CC[C@@H]1[C@H](C)C[C@@H]2[C@H]3C[C@H]4/C
    =C/C(=C5/C(=O)N[C@@H](CCCNC(=O)\C=C/C[C@
    @H]4[C@H]3C=C[C@@H]12)C5=O)O; CCC1C(CC2C
    1C=CC3C2CC4C3CC=CC(=O)NCCCC5C(=O)C(=C(C=
    C4)O)C(=O)N5)C; CC[C@@H]1[C@@H](C[C@H]2[
    C@H]1C=C[C@H]3[C@@H]2C[C@@H]/4[C@@H]3C/C
    =C\C(=O)NCCC[C@H]5C(=O)/C(=C(\C=C4)/O)/C
    (=O)N5)C; CC[CH]1[CH](C)C[CH]2[CH]3C[CH]
    4C=CC(=C5C(=O)N[CH](CCCNC(=O)C=CC[CH]4[C
    H]3C=C[CH]12)C5=O)O    		 (1Z,3E,5S,7R,8R,10R,11R,12S,15R,16S,18Z,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1(2),3,13,18-tetraene-20,27,28-trione;
    ikarugamycin
    18705
    EIB    		 1 C24 H32 O9 InChI=1S/C24H32O9/c1-13(8
    -9-25)23(28)32-21-11-18(1
    2-30-16(4)26)6-7-19(31-17
    (5)27)14(2)10-20-22(21)15
    (3)24(29)33-20/h6,8,10,15
    ,19-22,25H,7,9,11-12H2,1-
    5H3/b13-8+,14-10+,18-6-/t
    15-,19-,20+,21+,22-/m0/s1;
    OODVVMBLOMLDHK-QIQWNYEBSA-N    		 CC1C2C(CC(=CCC(C(=CC2OC1=O)C)OC(=O)C)COC
    (=O)C)OC(=O)C(=CCO)C; C[CH]1[CH]2[CH](CC
    (=CC[CH](OC(C)=O)C(=C[CH]2OC1=O)C)COC(C)
    =O)OC(=O)C(C)=CCO; C[C@H]1[C@@H]2[C@@H](
    C\C(=C\C[C@H](OC(C)=O)/C(=C/[C@H]2OC1=O)
    C)COC(C)=O)OC(=O)/C(C)=C/CO; C[C@H]1[C@@
    H]2[C@@H](C/C(=C/C[C@@H](/C(=C/[C@H]2OC1
    =O)/C)OC(=O)C)/COC(=O)C)OC(=O)/C(=C/CO)/
    C    		 [(3S,3aR,4R,6Z,9S,10E,11aR)-9-acetyloxy-6-(acetyloxymethyl)-3,10-dimethyl-2-oxidanylidene-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methyl-4-oxidanyl-but-2-enoate;
    Bound form of Eupalinolide B
    18706
    EIC
    CHEMBL267476
    DB14104
    ZINC000004474613    		 118 C18 H32 O2 InChI=1S/C18H32O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18(19)20/h6-7,
    9-10H,2-5,8,11-17H2,1H3,(
    H,19,20)/b7-6-,10-9-;
    OYHQOLUKZRVURQ-HZJYTTRNSA-N    		 CCCCCC=CCC=CCCCCCCCC(O)=O; CCCCC/C=C\C\C
    =C/CCCCCCCC(O)=O; CCCCC\C=C/C\C=C/CCCCCC
    CC(=O)O; CCCCCC=CCC=CCCCCCCCC(=O)O; O=C(
    O)CCCCCCC\C=C/C\C=C/CCCCC    		 LINOLEIC ACID;
    9,12-LINOLEIC ACID
    18707
    EID
    CHEMBL28198
    DB09174
    ZINC000004216763    		 1 C25 H32 N2 O3 InChI=1S/C25H32N2O3/c1-4-
    23(28)27(22-13-9-6-10-14-
    22)25(24(29)30-3)16-18-26
    (19-20(25)2)17-15-21-11-7
    -5-8-12-21/h5-14,20H,4,15
    -19H2,1-3H3/t20-,25+/m1/s
    1;
    IMYHGORQCPYVBZ-NLFFAJNJSA-N    		 CCC(=O)N(c1ccccc1)[C@]2(CCN(CCc3ccccc3)C
    [C@H]2C)C(=O)OC; CCC(=O)N(c1ccccc1)[C]2(
    CCN(CCc3ccccc3)C[CH]2C)C(=O)OC; O=C(OC)C
    1(CCN(CCc2ccccc2)CC1C)N(c1ccccc1)C(=O)CC
    ; CCC(=O)N(c1ccccc1)[C@]2(CCN(C[C@H]2C)C
    Cc3ccccc3)C(=O)OC; CCC(=O)N(c1ccccc1)C2(
    CCN(CC2C)CCc3ccccc3)C(=O)OC    		 Lofentanil;
    methyl (3R,4S)-3-methyl-1-(2-phenylethyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate
    18708
    EIE
    CHEMBL6597
    ZINC000008022464    		 12 C15 H14 N6 O3 InChI=1S/C15H14N6O3/c1-3-
    24-15(23)13-12-7-20(2)14(
    22)10-6-9(18-19-16)4-5-11
    (10)21(12)8-17-13/h4-6,8H
    ,3,7H2,1-2H3;
    CFSOJZTUTOQNIA-UHFFFAOYSA-N    		 CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(ccc23)N=[
    N+]=[N-]; CCOC(=O)c1c2n(cn1)-c3ccc(cc3C(
    =O)N(C2)C)N=[N+]=[N-]    		 ethyl 8-[(azanylidene-$l^{4}-azanylidene)amino]-5-methyl-6-oxidanylidene-4~{H}-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
    18709
    EIF    		 10 C11 H15 F N5 O7 P InChI=1S/C11H15FN5O7P/c1-
    11(12)6(18)4(2-23-25(20,2
    1)22)24-9(11)17-3-14-5-7(
    17)15-10(13)16-8(5)19/h3-
    4,6,9,18H,2H2,1H3,(H2,20,
    21,22)(H3,13,15,16,19)/t4
    -,6-,9-,11-/m1/s1;
    BOEZKCHYGLAVGV-GITKWUPZSA-N    		 C[C]1(F)[CH](O)[CH](CO[P](O)(O)=O)O[CH]1
    n2cnc3C(=O)NC(=Nc23)N; C[C@@]1(F)[C@H](O
    )[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)
    NC(=Nc23)N; C[C@]1([C@@H]([C@H](O[C@H]1n
    2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O)F; CC1(
    C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O
    )F    		 [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    18710
    EIG    		 1 C23 H30 N2 O5 InChI=1S/C23H30N2O5/c1-5-
    14-12-25-10-9-23(19(25)11
    -15(14)16(13-28-2)22(27)3
    0-4)21(26)20-17(24-23)7-6
    -8-18(20)29-3/h6-8,13-15,
    19,24H,5,9-12H2,1-4H3/b16
    -13+/t14?,15-,19-,23-/m0/
    s1;
    BAEJBRCYKACTAA-PAIVRBTDSA-N    		 CC[C@@H]1CN2CC[C@]3(Nc4cccc(OC)c4C3=O)[C
    @@H]2C[C@@H]1\C(=C/OC)C(=O)OC; CCC1CN2CC
    C3(C2CC1C(=COC)C(=O)OC)C(=O)c4c(cccc4OC)
    N3; CCC1CN2CC[C@]3([C@@H]2CC1/C(=C\OC)/C
    (=O)OC)C(=O)c4c(cccc4OC)N3; CC[CH]1CN2CC
    [C]3(Nc4cccc(OC)c4C3=O)[CH]2C[CH]1C(=COC
    )C(=O)OC; O=C(OC)C(=C\OC)\C1CC2N(CC1CC)C
    CC21Nc2cccc(OC)c2C1=O    		 Mitragynine pseudoindoxyl;
    methyl (2E)-4-[(2S,2'S)-1'-butyl-4-methoxy-3-oxo-1,3-dihydrospiro[indole-2,3'-pyrrolidin]-2'-yl]-2-(methoxymethylidene)butanoate
    18711
    EIH
    CHEMBL3700126
    ZINC000113419568    		 2 C17 H15 N5 S InChI=1S/C17H15N5S/c1-21-
    11-14(13-7-3-2-4-8-13)18-
    16(21)12-23-17-19-15-9-5-
    6-10-22(15)20-17/h2-11H,1
    2H2,1H3;
    TTYKNXUXXPKQBV-UHFFFAOYSA-N    		 Cn1cc(nc1CSc2nn3ccccc3n2)c4ccccc4; Cn1cc
    (nc1CSc2nc3ccccn3n2)c4ccccc4    		 2-[(1-methyl-4-phenyl-imidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine
    18712
    EII    		 1 C22 H30 N4 O4 InChI=1S/C22H30N4O4/c23-2
    1-20(19(25-22(24)26-21)16
    -8-2-1-3-9-16)30-14-6-13-
    29-17-10-5-4-7-15(17)11-1
    2-18(27)28/h4-5,7,10,16H,
    1-3,6,8-9,11-14H2,(H,27,2
    8)(H4,23,24,25,26);
    LMSJEWOKYLUOAL-UHFFFAOYSA-N    		 Nc1nc(C2CCCCC2)c(OCCCOc2ccccc2CCC(=O)O)c
    (N)n1; c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(n
    c2N)N)C3CCCCC3; Nc1nc(N)c(OCCCOc2ccccc2C
    CC(O)=O)c(n1)C3CCCCC3    		 3-(2-{3-[(2,4-diamino-6-cyclohexylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
    18713
    EIJ    		 3 C47 H83 O13 P InChI=1S/C47H83O13P/c1-3-
    5-7-9-11-13-15-17-19-20-2
    2-24-26-28-30-32-34-36-41
    (49)59-39(38-58-61(55,56)
    60-47-45(53)43(51)42(50)4
    4(52)46(47)54)37-57-40(48
    )35-33-31-29-27-25-23-21-
    18-16-14-12-10-8-6-4-2/h1
    1,13,17,19,22,24,28,30,39
    ,42-47,50-54H,3-10,12,14-
    16,18,20-21,23,25-27,29,3
    1-38H2,1-2H3,(H,55,56)/b1
    3-11+,19-17+,24-22+,30-28
    +/t39-,42-,43-,44+,45-,46
    +,47-/m0/s1;
    KRTOMQDUKGRFDJ-ROVRCULJSA-N    		 OP(=O)(OC1C(O)C(O)C(O)C(O)C1O)OCC(COC(=O
    )CCCCCCCCCCCCCCCCC)OC(=O)CCC\C=C\C\C=C\C
    \C=C\C\C=C\CCCCC; CCCCCCCCCCCCCCCCCC(=O)
    OC[C@@H](COP(=O)(O)OC1[C@H]([C@H](C([C@H
    ]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C/C/C=C/C/
    C=C/C/C=C/CCCCC; CCCCCCCCCCCCCCCCCC(=O)O
    C[C@@H](CO[P](O)(=O)O[C@H]1[C@@H](O)[C@@
    H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\
    C=C\C\C=C\C\C=C\C\C=C\CCCCC; CCCCCCCCCCC
    CCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)
    O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC; C
    CCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)
    O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
    )OC(=O)CCCC=CCC=CCC=CCC=CCCCCC    		 (2S)-1-{[(S)-hydroxy{[(1s,2R,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
    18714
    EIK
    CHEMBL2180414
    ZINC000068196991    		 6 C19 H20 N6 InChI=1S/C19H20N6/c1-13-1
    1-20-14(2)19-22-17(23-25(
    13)19)9-10-18-21-16(12-24
    (18)3)15-7-5-4-6-8-15/h4-
    8,11-12H,9-10H2,1-3H3;
    NBKCQLCLNHGTJU-UHFFFAOYSA-N    		 Cc1cnc(c2n1nc(n2)CCc3nc(cn3C)c4ccccc4)C;
    Cn1cc(nc1CCc2nn3c(C)cnc(C)c3n2)c4ccccc4    		 5,8-dimethyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
    18715
    EIL    		 1 C13 H15 N2 O7 P InChI=1S/C13H15N2O7P/c1-7
    -3-11(13(17)22-7)15-5-10-
    9(6-21-23(18,19)20)4-14-8
    (2)12(10)16/h3-4,16H,5-6H
    2,1-2H3,(H2,18,19,20)/b15
    -11+;
    SDTUNOOKUCGPLI-RVDMUPIBSA-N    		 CC1=CC(=NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(
    =O)O1; Cc1c(c(c(cn1)COP(=O)(O)O)CN=C2C=C
    (OC2=O)C)O    		 [6-methyl-4-[[(5-methyl-2-oxidanylidene-furan-3-ylidene)amino]methyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
    18716
    EIM
    ZINC000095920576    		 1 C28 H46 O4 InChI=1S/C28H46O4/c1-18(9
    -7-13-27(3,4)31)23-17-25(
    32-6)26-20(10-8-14-28(23,
    26)5)11-12-21-15-22(29)16
    -24(30)19(21)2/h11-12,18,
    22-26,29-31H,2,7-10,13-17
    H2,1,3-6H3/b20-11+,21-12-
    /t18-,22-,23-,24+,25+,26-
    ,28-/m1/s1;
    MKYCMLKYANTZFR-GSVKQXOCSA-N    		 C[C@H](CCCC(C)(C)O)[C@H]1C[C@@H]([C@@H]\
    2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3
    =C)O)O)C)OC; CO[C@H]1C[C@H]([C@H](C)CCCC
    (C)(C)O)[C@@]2(C)CCC\C(=C/C=C3/C[C@@H](O
    )C[C@H](O)C3=C)[C@H]12; CO[CH]1C[CH]([CH
    ](C)CCCC(C)(C)O)[C]2(C)CCCC(=CC=C3C[CH](
    O)C[CH](O)C3=C)[CH]12; OC3C(=C)/C(=C\C=C
    1/CCCC2(C(CC(OC)C12)C(C)CCCC(O)(C)C)C)CC
    (O)C3; CC(CCCC(C)(C)O)C1CC(C2C1(CCCC2=CC
    =C3CC(CC(C3=C)O)O)C)OC    		 (1R,3S,5Z)-5-[(2E)-2-[(1R,3S,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-3-methoxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
    18717
    EIN
    CHEMBL382201
    DB07713
    ZINC000013680269    		 1 C17 H22 N O6 P S InChI=1S/C17H22NO6PS/c1-1
    2(2)17(25(19,20)21)18-26(
    22,23)16-10-6-14(7-11-16)
    13-4-8-15(24-3)9-5-13/h4-
    12,17-18H,1-3H3,(H2,19,20
    ,21)/t17-/m0/s1;
    BZVYQWLRCHLAGK-KRWDZBQOSA-N    		 CC(C)C(NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)OC)
    P(=O)(O)O; O=P(O)(O)C(NS(=O)(=O)c2ccc(c1
    ccc(OC)cc1)cc2)C(C)C; CC(C)[C@@H](NS(=O)
    (=O)c1ccc(cc1)c2ccc(cc2)OC)P(=O)(O)O; CO
    c1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N[CH](C(C
    )C)[P](O)(O)=O; COc1ccc(cc1)c2ccc(cc2)[S
    ](=O)(=O)N[C@H](C(C)C)[P](O)(O)=O    		 (1S)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID
    18718
    EIO    		 1 C13 H20 N5 O2 S2 InChI=1S/C13H20N5O2S2/c1-
    9-8-20-6-5-18(9)11-7-10(1
    6-12(17-11)21-2)13(3-4-13
    )22(14,15)19/h7,9,14-15H,
    3-6,8H2,1-2H3/q+1/t9-/m1/
    s1;
    IBTBNJWCWMILQN-SECBINFHSA-N    		 CC1COCCN1c2cc(nc(n2)SC)C3(CC3)[S+](=N)(=
    N)=O; NS(N)(O)C1(CC1)c1cc(nc(SC)n1)N1CCO
    CC1C; CSc1nc(cc(n1)C2(CC2)[S+](=N)(=N)=O
    )N3CCOC[CH]3C; C[C@@H]1COCCN1c2cc(nc(n2)
    SC)C3(CC3)[S+](=N)(=N)=O; CSc1nc(cc(n1)C
    2(CC2)[S+](=N)(=N)=O)N3CCOC[C@H]3C    		 (3R)-4-[6-{1-[diamino(hydroxy)-lambda~4~-sulfanyl]cyclopropyl}-2-(methylsulfanyl)pyrimidin-4-yl]-3-methylmorpholine
    18719
    EIP
    DB01799
    ZINC000002047413    		 12 C5 H14 O8 P2 InChI=1S/C5H14O8P2/c1-5(4
    -6)2-3-12-15(10,11)13-14(
    7,8)9/h5-6H,2-4H2,1H3,(H,
    10,11)(H2,7,8,9)/t5-/m0/s
    1;
    URURINNTPGGDIV-YFKPBYRVSA-N    		 C[C@@H](CCO[P@](=O)(O)OP(=O)(O)O)CO; C[C
    H](CO)CCO[P](O)(=O)O[P](O)(O)=O; C[C@H](
    CO)CCO[P@@](O)(=O)O[P](O)(O)=O; O=P(OP(=
    O)(OCCC(CO)C)O)(O)O; CC(CCOP(=O)(O)OP(=O
    )(O)O)CO    		 4-HYDROXY-3-METHYL BUTYL DIPHOSPHATE
    18720
    EIQ
    ZINC000005260276    		 4 C18 H16 N2 O2 S InChI=1S/C18H16N2O2S/c21-
    23(22,18-4-2-1-3-5-18)20-
    17-8-6-15(7-9-17)14-16-10
    -12-19-13-11-16/h1-13,20H
    ,14H2;
    CFLHYDJOEWYNKS-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)Cc3ccncc3;
    O=[S](=O)(Nc1ccc(Cc2ccncc2)cc1)c3ccccc3    		 ~{N}-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide
    18721
    EIS
    ZINC000085587883    		 11 C36 H69 N O11 S InChI=1S/C36H69NO11S/c1-3
    -5-7-9-11-13-14-15-16-18-
    19-21-23-25-30(39)29(37-3
    2(40)26-24-22-20-17-12-10
    -8-6-4-2)28-46-36-34(42)3
    5(48-49(43,44)45)33(41)31
    (27-38)47-36/h23,25,29-31
    ,33-36,38-39,41-42H,3-22,
    24,26-28H2,1-2H3,(H,37,40
    )(H,43,44,45)/b25-23+/t29
    -,30+,31+,33-,34+,35-,36+
    /m0/s1;
    FWVDYZZBQLRRDU-AZNTWQPMSA-N    		 O=S(=O)(O)OC1C(O)C(OC(OCC(NC(=O)CCCCCCCC
    CCC)C(O)/C=C/CCCCCCCCCCCCC)C1O)CO; CCCCC
    CCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C
    @H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]
    1O)NC(=O)CCCCCCCCCCC; CCCCCCCCCCCCCC=CC(
    C(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)NC(=
    O)CCCCCCCCCCC)O; CCCCCCCCCCCCCC=C[CH](O)
    [CH](CO[CH]1O[CH](CO)[CH](O)[CH](O[S](O)
    (=O)=O)[CH]1O)NC(=O)CCCCCCCCCCC; CCCCCCC
    CCCCCCC=C[C@H]([C@H](CO[C@H]1[C@@H]([C@H
    ]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)NC(=
    O)CCCCCCCCCCC)O    		 N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}dodecanamide
    18722
    EIT
    DB04691
    ZINC000058650408    		 0 C15 H21 N4 O9 P InChI=1S/C15H21N4O9P/c1-9
    -6-19(15(22)17-13(9)21)14
    -12(26-5-4-18-3-2-16-8-18
    )11(20)10(28-14)7-27-29(2
    3,24)25/h2-3,6,8,10-12,14
    ,20H,4-5,7H2,1H3,(H,17,21
    ,22)(H2,23,24,25)/t10-,11
    -,12-,14-/m1/s1;
    WIDKIMZIZVKQGR-HKUMRIAESA-N    		 CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H
    ](O)[C@H]2OCCn3ccnc3)C(=O)NC1=O; O=C1NC(
    =O)N(C=C1C)C3OC(C(O)C3OCCn2ccnc2)COP(=O)
    (O)O; CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@
    @H]([C@H](O2)COP(=O)(O)O)O)OCCn3ccnc3; C
    C1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[C
    H]2OCCn3ccnc3)C(=O)NC1=O; CC1=CN(C(=O)NC
    1=O)C2C(C(C(O2)COP(=O)(O)O)O)OCCn3ccnc3    		 ((3R,4R,5R)-4-(2-(1H-IMIDAZOL-1-YL)ETHOXY)-3-HYDROXY-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE;
    2'-O-[1-ETHYL-1H-IMIDAZOL)] THYMIDINE-5'-MONOPHOSPHATE
    18723
    EIU    		 1 C29 H40 N2 O5 InChI=1S/C29H40N2O5/c1-3-
    18-15-20-16-19-9-4-7-13-2
    4(34)30-14-8-10-21-28(35)
    27(29(36)31-21)23(33)12-6
    -5-11-22(32)26(19)25(20)1
    7(18)2/h4-7,11-12,17-22,2
    5-26,32-33H,3,8-10,13-16H
    2,1-2H3,(H,30,34)(H,31,36
    )/b7-4+,11-5+,12-6+,27-23
    -/t17-,18+,19-,20+,21-,22
    -,25+,26-/m0/s1;
    UNMSMRGQUYVPSQ-MINDFHNRSA-N    		 CCC1CC2CC3CC=CCC(=O)NCCCC4C(=O)C(=C(C=CC
    =CC(C3C2C1C)O)O)C(=O)N4; CC[CH]1C[CH]2C[
    CH]3CC=CCC(=O)NCCC[CH]4NC(=O)C(=C(O)C=CC
    =C[CH](O)[CH]3[CH]2[CH]1C)C4=O; CC[C@@H]
    1C[C@@H]2C[C@@H]3C/C=C/CC(=O)NCCC[C@H]4C
    (=O)/C(=C(\C=C\C=C\[C@@H]([C@H]3[C@@H]2[
    C@H]1C)O)/O)/C(=O)N4; CC[C@@H]1C[C@@H]2C
    [C@@H]3C/C=C/CC(=O)NCCC[C@@H]4NC(=O)\C(=
    C(O)\C=C\C=C\[C@H](O)[C@H]3[C@@H]2[C@H]1
    C)C4=O    		 (1Z,3E,5E,7S,8R,10S,11R,13R,15R,16E,18E,25S)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazatetracyclo[23.2.1.09,13.08,15]octacosa-1(2),3,5,16,18-pentaene-20,27,28-trione
    18724
    EIV
    CHEMBL454026
    ZINC000008294935    		 0 C4 H5 N3 O2 InChI=1S/C4H5N3O2/c1-6-3-
    5-2-4(6)7(8)9/h2-3H,1H3;
    JLZXSFPSJJMRIX-UHFFFAOYSA-N    		 [O-][N+](=O)c1cncn1C; Cn1cncc1[N+]([O-])
    =O; Cn1cncc1[N+](=O)[O-]    		 1-methyl-5-nitro-1H-imidazole
    18725
    EIW    		 4 C102 H186 N2 O44 P2 InChI=1S/C102H186N2O44P2/
    c1-7-13-19-25-29-32-35-39
    -44-50-66(109)56-79(117)1
    41-94-81(103-75(113)55-65
    (108)49-43-24-18-12-6)98(
    148-150(131,132)133)139-7
    3(84(94)120)63-134-97-82(
    104-76(114)57-67(136-77(1
    15)53-47-38-23-17-11-5)51
    -45-40-36-33-30-26-20-14-
    8-2)95(142-80(118)58-68(5
    2-46-41-37-34-31-27-21-15
    -9-3)137-78(116)54-48-42-
    28-22-16-10-4)93(147-149(
    128,129)130)74(140-97)64-
    135-102(101(126)127)59-72
    (83(119)92(146-102)71(112
    )62-107)138-100-89(125)96
    (88(124)91(144-100)70(111
    )61-106)145-99-87(123)85(
    121)86(122)90(143-99)69(1
    10)60-105/h65-74,81-100,1
    05-112,119-125H,7-64H2,1-
    6H3,(H,103,113)(H,104,114
    )(H,126,127)(H2,128,129,1
    30)(H2,131,132,133)/t65-,
    66-,67-,68-,69+,70+,71-,7
    2-,73-,74-,81+,82-,83-,84
    -,85+,86+,87+,88-,89+,90-
    ,91-,92-,93-,94+,95-,96+,
    97-,98-,99-,100-,102-/m1/
    s1;
    VKAAKLVZEGKXRM-AYTPQRGYSA-N    		 CCCCCCCCCCC[CH](O)CC(=O)O[CH]1[CH](O)[CH
    ](CO[CH]2O[CH](CO[C]3(C[CH](O[CH]4O[CH](
    [CH](O)CO)[CH](O)[CH](O[CH]5O[CH]([CH](O
    )CO)[CH](O)[CH](O)[CH]5O)[CH]4O)[CH](O)[
    CH](O3)[CH](O)CO)C(O)=O)[CH](O[P](O)(O)=
    O)[CH](OC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCC
    CCCCC)[CH]2NC(=O)C[CH](CCCCCCCCCCC)OC(=O
    )CCCCCCC)O[CH](O[P](O)(O)=O)[CH]1NC(=O)C
    [CH](O)CCCCCC; CCCCCCCCCCC[C@H](CC(=O)O[
    C@H]1[C@@H]([C@H](O[C@@H]([C@H]1O)CO[C@H
    ]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(
    C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@
    H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)
    O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)
    [C@H](CO)O)O)O)O)O)C(=O)O)OP(=O)(O)O)OC(
    =O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCC)NC
    (=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC)OP
    (=O)(O)O)NC(=O)C[C@@H](CCCCCC)O)O; CCCCC
    CCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@H](O)[C@
    @H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C
    @@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O
    [C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](
    O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O3)[C
    @H](O)CO)C(O)=O)[C@@H](O[P](O)(O)=O)[C@H
    ](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCC
    CC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O
    )CCCCCCC)O[C@H](O[P](O)(O)=O)[C@H]1NC(=O
    )C[C@H](O)CCCCCC; CCCCCCCCCCCC(CC(=O)OC1
    C(C(OC(C1O)COC2C(C(C(C(O2)COC3(CC(C(C(O3
    )C(CO)O)O)OC4C(C(C(C(O4)C(CO)O)O)OC5C(C(
    C(C(O5)C(CO)O)O)O)O)O)C(=O)O)OP(=O)(O)O)
    OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCC)NC(=
    O)CC(CCCCCCCCCCC)OC(=O)CCCCCCC)OP(=O)(O)
    O)NC(=O)CC(CCCCCC)O)O    		 (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{R})-3-nonanoyloxytetradecanoyl]oxy-5-[[(3~{R})-3-octanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanylnonanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-oxan-2-yl]methoxy]-5-oxidanyl-oxane-2-carboxylic acid
    18726
    EIX    		 0 C10 H17 F N3 O7 P S InChI=1S/C10H17FN3O7PS/c1
    -10(11)7(12)13-9(16)14(8(
    10)23)6-2-4(15)5(21-6)3-2
    0-22(17,18)19/h4-6,8,15,2
    3H,2-3H2,1H3,(H2,12,13,16
    )(H2,17,18,19)/t4-,5+,6-,
    8+,10+/m0/s1;
    WAORVXYEMGHEBO-ULKLUNNDSA-N    		 C[C]1(F)[CH](S)N([CH]2C[CH](O)[CH](CO[P]
    (O)(O)=O)O2)C(=O)N=C1N; CC1(C(N(C(=O)N=C
    1N)C2CC(C(O2)COP(=O)(O)O)O)S)F; C[C@@]1(
    [C@H](N(C(=O)N=C1N)[C@@H]2C[C@@H]([C@H](
    O2)COP(=O)(O)O)O)S)F; C[C@]1(F)[C@@H](S)
    N([C@@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O
    2)C(=O)N=C1N    		 [(2R,3S,5S)-5-[(4R,5R)-6-azanyl-5-fluoranyl-5-methyl-2-oxidanylidene-4-sulfanyl-4H-pyrimidin-3-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    18727
    EIZ    		 1 C18 H22 N2 O4 S InChI=1S/C18H22N2O4S/c1-1
    8(2,3)24-17(23)20-16-13(1
    5(22)19-9-10-21)11-14(25-
    16)12-7-5-4-6-8-12/h4-8,1
    1,21H,9-10H2,1-3H3,(H,19,
    22)(H,20,23);
    IBSJNIANIOEIGQ-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)Nc1sc(cc1C(=O)NCCO)c2ccccc
    2; CC(C)(C)OC(=O)Nc1c(cc(s1)c2ccccc2)C(=
    O)NCCO    		 tert-butyl N-[3-(2-hydroxyethylcarbamoyl)-5-phenyl-thiophen-2-yl]carbamate;
    (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1-oxidanyl-hexane-1-sulfonic acid
    18728
    EJ1    		 12 C14 H22 N5 O7 P InChI=1S/C14H22N5O7P/c1-8
    -12(20)10(9(5-18-8)7-26-2
    7(23,24)25)6-19-11(13(21)
    22)3-2-4-17-14(15)16/h5-6
    ,18,20H,2-4,7H2,1H3,(H,21
    ,22)(H4,15,16,17)(H2,23,2
    4,25)/b10-6-,19-11+;
    RHCMSTSZICWJMS-GXVFZPQQSA-N    		 CC1=C(C(=CN=C(CCCNC(=N)N)C(=O)O)C(=CN1)C
    OP(=O)(O)O)O; [H]/N=C(\N)/NCCC\C(=N/C=C\
    1/C(=CNC(=C1O)C)COP(=O)(O)O)\C(=O)O; CC1
    =C(O)C(=CN=C(CCCNC(N)=N)C(O)=O)C(=CN1)CO
    [P](O)(O)=O; CC1=C(O)\C(=C/N=C(CCCNC(N)=
    N)C(O)=O)C(=CN1)CO[P](O)(O)=O; C=1(NC=C(
    C(\C=1O)=C\N=C(/CCCN/C(N)=N)C(=O)O)COP(O
    )(O)=O)C    		 (2E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pentanoic acid
    18729
    EJ2    		 8 C3 H Fe N2 Ni O InChI=1S/2CN.CO.Fe.Ni/c3*
    1-2;;/q;;+1;;/p+1;
    JIXQCBCEPWXSQU-UHFFFAOYSA-O    		 [H+]([Fe](C#N)(C#N)C#[O+])[Ni]; [Ni][H+]
    [Fe@@](C#N)(C#N)C#[O+]; [Ni][H+][Fe](C#N
    )(C#N)C#[O+]    		 NI-FE REDUCED ACTIVE CENTER
    18730
    EJ3
    CHEMBL4171749    		 1 C23 H19 F N4 O5 InChI=1S/C23H19FN4O5/c1-1
    2(29)28-11-18(17-8-15(33-
    3)4-5-20(17)28)22(30)26-1
    9-7-13(23(31)32)6-16(21(1
    9)24)14-9-25-27(2)10-14/h
    4-11H,1-3H3,(H,26,30)(H,3
    1,32);
    RCPJEOKKJODBRQ-UHFFFAOYSA-N    		 COc1ccc2n(cc(C(=O)Nc3cc(cc(c3F)c4cnn(C)c
    4)C(O)=O)c2c1)C(C)=O; CC(=O)n1cc(c2c1ccc
    (c2)OC)C(=O)Nc3cc(cc(c3F)c4cnn(c4)C)C(=O
    )O    		 3-[(1-ethanoyl-5-methoxy-indol-3-yl)carbonylamino]-4-fluoranyl-5-(1-methylpyrazol-4-yl)benzoic acid
    18731
    EJ4
    CHEMBL567175
    ZINC000003802871    		 2 C26 H26 N2 O3 InChI=1S/C26H26N2O3/c29-1
    9-8-7-15-11-20-26(30)12-1
    7-16-3-1-2-4-18(16)27-22(
    17)24-25(26,21(15)23(19)3
    1-24)9-10-28(20)13-14-5-6
    -14/h1-4,7-8,14,20,24,27,
    29-30H,5-6,9-13H2/t20-,24
    +,25+,26-/m1/s1;
    WIYUZYBFCWCCQJ-IFKAHUTRSA-N    		 c1ccc2c(c1)c3c([nH]2)[C@H]4[C@@]56CCN([C
    @@H]([C@@]5(C3)O)Cc7c6c(c(cc7)O)O4)CC8CC
    8; Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c2
    4)c6[nH]c7ccccc7c6C[C@@]35O)CC8CC8; c1cc
    c2c(c1)c3c([nH]2)C4C56CCN(C(C5(C3)O)Cc7c
    6c(c(cc7)O)O4)CC8CC8; Oc1ccc2C[CH]3N(CC[
    C]45[CH](Oc1c24)c6[nH]c7ccccc7c6C[C]35O)
    CC8CC8; Oc4c3OC7c2c(c1ccccc1n2)CC6(O)C5N
    (CCC67c3c(cc4)C5)CC8CC8    		 (4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol;
    Naltrindole
    18732
    EJ5
    ZINC000005588655    		 1 C14 H15 N3 O4 InChI=1S/C14H15N3O4/c15-1
    4-16-11(18)10(12(19)17-14
    )3-1-2-8-4-6-9(7-5-8)13(2
    0)21/h4-7H,1-3H2,(H,20,21
    )(H4,15,16,17,18,19);
    GBBVOAWLGQEGEW-UHFFFAOYSA-N    		 NC1=NC(=C(CCCc2ccc(cc2)C(O)=O)C(=O)N1)O;
    O=C1C(=C(O)N=C(N)N1)CCCc2ccc(C(=O)O)cc2
    ; c1cc(ccc1CCCC2=C(N=C(NC2=O)N)O)C(=O)O    		 4-[3-(2-amino-4-hydroxy-6-oxo-1,6-dihydropyrimidin-5-yl)propyl]benzoic acid
    18733
    EJ6    		 2 C22 H24 Cl F N4 O5 S InChI=1S/C22H24ClFN4O5S/c
    1-11-5-7-15(24)17(12(11)2
    )13(3)18(21-25-26-22(29)3
    3-21)27-34(30,31)16-8-6-1
    4(23)19-20(16)32-10-9-28(
    19)4/h5-8,13,18,27H,9-10H
    2,1-4H3,(H,26,29)/t13-,18
    +/m1/s1;
    OODUGOCGSLORQM-ACJLOTCBSA-N    		 Cc1ccc(c(c1C)[C@@H](C)[C@@H](C2=NNC(=O)O
    2)NS(=O)(=O)c3ccc(c4c3OCCN4C)Cl)F; C[CH]
    ([CH](N[S](=O)(=O)c1ccc(Cl)c2N(C)CCOc12)
    C3=NNC(=O)O3)c4c(F)ccc(C)c4C; C[C@@H]([C
    @H](N[S](=O)(=O)c1ccc(Cl)c2N(C)CCOc12)C3
    =NNC(=O)O3)c4c(F)ccc(C)c4C; Cc1ccc(c(c1C
    )C(C)C(C2=NNC(=O)O2)NS(=O)(=O)c3ccc(c4c3
    OCCN4C)Cl)F    		 5-chloro-N-((1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)-4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-sulfonamide
    18734
    EJ7
    CHEMBL3693258
    ZINC000226050910    		 1 C18 H18 F N5 O3 InChI=1S/C18H18FN5O3/c1-1
    8(11-6-14(11)27-17(20)24-
    18)10-5-9(3-4-12(10)19)23
    -16(25)13-7-22-15(26-2)8-
    21-13/h3-5,7-8,11,14H,6H2
    ,1-2H3,(H2,20,24)(H,23,25
    )/t11-,14+,18+/m0/s1;
    LUOFRFUNXXGHFC-UCMVZMLTSA-N    		 CC1(C2CC2OC(=N1)N)c3cc(ccc3F)NC(=O)c4cnc
    (cn4)OC; COc1cnc(cn1)C(=O)Nc2ccc(F)c(c2)
    [C]3(C)N=C(N)O[CH]4C[CH]34; c1(cc(c(cc1)
    F)C3(C)C2CC2OC(=N3)N)NC(=O)c4cnc(cn4)OC;
    C[C@]1([C@H]2C[C@H]2OC(=N1)N)c3cc(ccc3F
    )NC(=O)c4cnc(cn4)OC; COc1cnc(cn1)C(=O)Nc
    2ccc(F)c(c2)[C@@]3(C)N=C(N)O[C@@H]4C[C@H
    ]34    		 N-{3-[(1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide
    18735
    EJ8    		 1 C18 H22 N2 O11 P2 S InChI=1S/C18H22N2O11P2S/c
    21-16-11(9-34-10-32(23,24
    )25)7-20(17(22)19-16)15-6
    -13-14(30-15)8-29-18(31-1
    3,33(26,27)28)12-4-2-1-3-
    5-12/h1-5,7,13-15H,6,8-10
    H2,(H,19,21,22)(H2,23,24,
    25)(H2,26,27,28)/t13-,14-
    ,15-,18-/m1/s1;
    KFRRWRABRKBEOD-ATNYBXOESA-N    		 O[P](O)(=O)CSCC1=CN([CH]2C[CH]3O[C](OC[C
    H]3O2)(c4ccccc4)[P](O)(O)=O)C(=O)NC1=O;
    O[P](O)(=O)CSCC1=CN([C@H]2C[C@H]3O[C@](O
    C[C@H]3O2)(c4ccccc4)[P](O)(O)=O)C(=O)NC1
    =O; c1ccc(cc1)[C@]2(OC[C@@H]3[C@H](O2)C[
    C@@H](O3)N4C=C(C(=O)NC4=O)CSCP(=O)(O)O)P
    (=O)(O)O; c1ccc(cc1)C2(OCC3C(O2)CC(O3)N4
    C=C(C(=O)NC4=O)CSCP(=O)(O)O)P(=O)(O)O    		 [(2~{R},4~{a}~{R},6~{R},7~{a}~{R})-6-[2,4-bis(oxidanylidene)-5-(phosphonomethylsulfanylmethyl)pyrimidin-1-yl]-2-phenyl-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid
    18736
    EJ9    		 1 C32 H39 N O6 S InChI=1S/C32H39NO6S/c1-18
    -11-12-23(16-19(18)2)27-2
    0(3)26(24-13-14-25-22(17-
    24)10-9-15-38-25)28(21(4)
    29(27)33-40(8,36)37)30(31
    (34)35)39-32(5,6)7/h11-14
    ,16-17,30,33H,9-10,15H2,1
    -8H3,(H,34,35)/t30-/m0/s1;
    LTSGKVBEKJSHBH-PMERELPUSA-N    		 Cc1ccc(cc1C)c2c(c(c(c(c2NS(=O)(=O)C)C)[C
    @@H](C(=O)O)OC(C)(C)C)c3ccc4c(c3)CCCO4)C
    ; Cc1ccc(cc1C)c2c(c(c(c(c2NS(=O)(=O)C)C)
    C(C(=O)O)OC(C)(C)C)c3ccc4c(c3)CCCO4)C; C
    c1ccc(cc1C)c2c(C)c(c3ccc4OCCCc4c3)c([C@H
    ](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O;
    Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCCc4c3)c([CH
    ](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O    		 (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
    18737
    EJA    		 0 C6 H10 N2 O5 S InChI=1S/C6H10N2O5S/c7-3(
    6(11)12)2-14-4(8-13)1-5(9
    )10/h3,13H,1-2,7H2,(H,9,1
    0)(H,11,12)/b8-4-/t3-/m0/
    s1;
    JQASJBGYGONXEA-TVLFVMPKSA-N    		 C([C@@H](C(=O)O)N)S/C(=N\O)/CC(=O)O; N[C
    H](CSC(CC(O)=O)=NO)C(O)=O; N[C@@H](CS\C(
    CC(O)=O)=N/O)C(O)=O; NC(CS\C(=N/O)CC(O)=
    O)C(O)=O; C(C(C(=O)O)N)SC(=NO)CC(=O)O    		 S-[(1Z)-2-carboxy-N-hydroxyethanimidoyl]-L-cysteine
    18738
    EJB    		 1 C23 H32 N6 O3 S InChI=1S/C23H32N6O3S/c1-2
    -17-15(6-5-9-26-17)12-25-
    8-3-4-11-33-13-18-19(30)2
    0(31)23(32-18)29-10-7-16-
    21(24)27-14-28-22(16)29/h
    5-7,9-10,14,18-20,23,25,3
    0-31H,2-4,8,11-13H2,1H3,(
    H2,24,27,28)/t18-,19-,20-
    ,23-/m1/s1;
    SBQBBUZLJIAJBR-GLHSZLCASA-N    		 CCc1c(cccn1)CNCCCCSCC2C(C(C(O2)n3ccc4c3n
    cnc4N)O)O; CCc1c(cccn1)CNCCCCSC[C@@H]2[C
    @H]([C@H]([C@@H](O2)n3ccc4c3ncnc4N)O)O;
    CCc1ncccc1CNCCCCSCC1OC(n2ccc3c(N)ncnc32)
    C(O)C1O; CCc1ncccc1CNCCCCSC[CH]2O[CH]([C
    H](O)[CH]2O)n3ccc4c(N)ncnc34; CCc1ncccc1
    CNCCCCSC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3
    ccc4c(N)ncnc34    		 7-[5-S-(4-{[(2-ethylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    18739
    EJC
    CHEMBL4593528
    ZINC000034449260    		 1 C11 H13 N O InChI=1S/C11H13NO/c1-2-7-
    13-10-3-4-11-9(8-10)5-6-1
    2-11/h3-6,8,12H,2,7H2,1H3;
    ZDJYYIGOESXISA-UHFFFAOYSA-N    		 CCCOc1ccc2c(c1)cc[nH]2; CCCOc1ccc2[nH]cc
    c2c1    		 5-propoxy-1H-indole
    18740
    EJD
    CHEMBL3593494
    ZINC000000162003    		 2 C11 H8 O2 S InChI=1S/C11H8O2S/c12-11(
    13)9-3-1-8(2-4-9)10-5-6-1
    4-7-10/h1-7H,(H,12,13);
    FISAUHGRILVMDP-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1)c2cscc2; c1cc(ccc1c2ccsc
    2)C(=O)O; c1(ccsc1)c2ccc(C(O)=O)cc2    		 4-(thiophen-3-yl)benzoic acid
    18741
    EJE
    CHEMBL4778517    		 1 C22 H21 F N4 InChI=1S/C22H21FN4/c1-13-
    8-15(11-24)9-14(2)20(13)2
    1-22(27(3)12-26-21)18-6-7
    -25-19-10-16(23)4-5-17(18
    )19/h4-10,12H,11,24H2,1-3
    H3;
    WOAOENGFAAUUGT-UHFFFAOYSA-N    		 Cn1cnc(c1c2ccnc3cc(F)ccc23)c4c(C)cc(CN)c
    c4C; Cc1cc(cc(c1c2c(n(cn2)C)c3ccnc4c3ccc
    (c4)F)C)CN    		 [4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methanamine
    18742
    EJF
    CHEMBL5203726    		 1 C27 H37 N5 O5 InChI=1S/C27H37N5O5/c1-15
    (2)11-21(25(35)29-19(14-3
    3)12-18-9-10-28-24(18)34)
    31-27(37)23(16(3)4)32-26(
    36)22-13-17-7-5-6-8-20(17
    )30-22/h5-8,13-16,18-19,2
    1,23,30H,9-12H2,1-4H3,(H,
    28,34)(H,29,35)(H,31,37)(
    H,32,36)/t18-,19-,21-,23-
    /m0/s1;
    BRIFXLOFHLLUBS-YDWJEQILSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C=O)NC(=O)[C@H](C(C)C)NC(=O)c2cc3ccccc
    3[nH]2; CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c
    1[nH]c2ccccc2c1)C(C)C)C(=O)N[C@@H](C[C@@
    H]3CCNC3=O)C=O; CC(C)C[CH](NC(=O)[CH](NC
    (=O)c1[nH]c2ccccc2c1)C(C)C)C(=O)N[CH](C[
    CH]3CCNC3=O)C=O; CC(C)CC(C(=O)NC(CC1CCNC
    1=O)C=O)NC(=O)C(C(C)C)NC(=O)c2cc3ccccc3[
    nH]2    		 N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-1H-indole-2-carboxamide
    18743
    EJG    		 2 C24 H26 N2 O3 S InChI=1S/C24H26N2O3S/c1-2
    4(2,3)29-23(28)26-22-19(1
    6-20(30-22)18-12-8-5-9-13
    -18)21(27)25-15-14-17-10-
    6-4-7-11-17/h4-13,16H,14-
    15H2,1-3H3,(H,25,27)(H,26
    ,28);
    RNVBPELOZDZKOV-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)Nc1sc(cc1C(=O)NCCc2ccccc2)
    c3ccccc3; CC(C)(C)OC(=O)Nc1c(cc(s1)c2ccc
    cc2)C(=O)NCCc3ccccc3    		 tert-butyl N-[5-phenyl-3-(2-phenylethylcarbamoyl)thiophen-2-yl]carbamate;
    (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1-oxidanyl-hexane-1-sulfonic acid
    18744
    EJH    		 1 C11 H18 Cl N2 O13 P3 InChI=1S/C11H18ClN2O13P3/
    c1-5-3-14(11(17)13-9(5)16
    )8-2-6(15)7(26-8)4-25-30(
    23,24)27-29(21,22)10(12)2
    8(18,19)20/h3,6-8,10,15H,
    2,4H2,1H3,(H,21,22)(H,23,
    24)(H,13,16,17)(H2,18,19,
    20)/t6-,7+,8+,10-/m0/s1;
    AEQPCMIHLIQHEG-WHQQTDPMSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP
    (=O)(C(P(=O)(O)O)Cl)O)O; CC1=CN([C@H]2C[
    C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@
    @H](Cl)[P](O)(O)=O)O2)C(=O)NC1=O; CC1=CN
    (C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=
    O)(O)OP(=O)([C@H](P(=O)(O)O)Cl)O)O; CC1=
    CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)
    (=O)[CH](Cl)[P](O)(O)=O)O2)C(=O)NC1=O    		 [(~{S})-chloranyl-[[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]methyl]phosphonic acid
    18745
    EJI    		 1 C23 H23 F N2 O4 InChI=1S/C23H23FN2O4/c1-3
    0-23(29)17-4-2-16(3-5-17)
    21-20(15-6-8-18(24)9-7-15
    )22(28)26(21)19-10-12-25(
    14-27)13-11-19/h2-9,14,19
    -21H,10-13H2,1H3/t20-,21+
    /m1/s1;
    WIVVLBDUDQXNLC-RTWAWAEBSA-N    		 COC(=O)c1ccc(cc1)[C@@H]2[C@H](C(=O)N2C3C
    CN(CC3)C=O)c4ccc(F)cc4; COC(=O)c1ccc(cc1
    )[C@@H]2[C@H](C(=O)N2C3CCN(CC3)C=O)c4ccc
    (cc4)F; COC(=O)c1ccc(cc1)[CH]2[CH](C(=O)
    N2C3CCN(CC3)C=O)c4ccc(F)cc4; COC(=O)c1cc
    c(cc1)C2C(C(=O)N2C3CCN(CC3)C=O)c4ccc(cc4
    )F    		 methyl 4-[(2~{S},3~{R})-3-(4-fluorophenyl)-1-(1-methanoylpiperidin-4-yl)-4-oxidanylidene-azetidin-2-yl]benzoate
    18746
    EJK
    CHEMBL4436183    		 2 C19 H14 Cl F4 N O6 InChI=1S/C19H14ClF4NO6/c2
    0-8-3-6(11-14(23)12(21)7(
    4-25)13(22)15(11)24)1-2-9
    (8)30-19-18(29)17(28)16(2
    7)10(5-26)31-19/h1-3,10,1
    6-19,26-29H,5H2/t10-,16-,
    17+,18+,19+/m1/s1;
    TVTALLJBZDAPSI-LCWWKBHCSA-N    		 c1cc(c(cc1c2c(c(c(c(c2F)F)C#N)F)F)Cl)O[C
    @@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)
    O; c1cc(c(cc1c2c(c(c(c(c2F)F)C#N)F)F)Cl)
    OC3C(C(C(C(O3)CO)O)O)O; OC[C@H]1O[C@H](O
    c2ccc(cc2Cl)c3c(F)c(F)c(C#N)c(F)c3F)[C@@
    H](O)[C@@H](O)[C@@H]1O; OC[CH]1O[CH](Oc2
    ccc(cc2Cl)c3c(F)c(F)c(C#N)c(F)c3F)[CH](O
    )[CH](O)[CH]1O    		 4-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]-2,3,5,6-tetrakis(fluoranyl)benzenecarbonitrile
    18747
    EJL    		 3 C24 H32 O3 InChI=1S/C24H32O3/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-20-23(25)21
    -19-22-24(26)27/h3-4,6-7,
    9-10,12-13,15-16H,2,5,8,1
    1,14,17,19,21-22H2,1H3,(H
    ,26,27)/b4-3-,7-6-,10-9-,
    13-12-,16-15-;
    LHUWCJHCWHNRNX-JLNKQSITSA-N    		 CCC=CCC=CCC=CCC=CCC=CCC#CC(=O)CCCC(O)=O;
    CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC#CC(=O
    )CCCC(=O)O; CC\C=C/C/C=C\C\C=C/C/C=C\C\C
    =C/CC#CC(=O)CCCC(O)=O; CCC=CCC=CCC=CCC=C
    CC=CCC#CC(=O)CCCC(=O)O    		 (9Z,12Z,15Z,18Z,21Z)-5-oxidanylidenetetracosa-9,12,15,18,21-pentaen-6-ynoic acid
    18748
    EJM
    DB03241    		 0 C6 H13 N O InChI=1S/C6H13NO/c1-2-3-4
    -6(7)5-8/h5-6H,2-4,7H2,1H
    3/t6-/m0/s1;
    TZJGKUCHNFFHGN-LURJTMIESA-N    		 CCCCC(C=O)N; CCCC[C@@H](C=O)N; CCCC[CH](
    N)C=O; CCCC[C@H](N)C=O    		 L-norleucine aldehyde;
    (2S)-2-azanylhexanal;
    nleu-al
    18749
    EJN    		 10 C18 H15 F5 O6 InChI=1S/C18H15F5O6/c19-1
    0-9(11(20)13(22)14(23)12(
    10)21)6-1-3-7(4-2-6)28-18
    -17(27)16(26)15(25)8(5-24
    )29-18/h1-4,8,15-18,24-27
    H,5H2/t8-,15-,16+,17+,18+
    /m1/s1;
    WCSHODXKNWBNJL-VYMSMKAZSA-N    		 c1cc(ccc1c2c(c(c(c(c2F)F)F)F)F)OC3C(C(C(
    C(O3)CO)O)O)O; OC[C@H]1O[C@H](Oc2ccc(cc2
    )c3c(F)c(F)c(F)c(F)c3F)[C@@H](O)[C@@H](O
    )[C@@H]1O; c1cc(ccc1c2c(c(c(c(c2F)F)F)F)
    F)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO
    )O)O)O; OC[CH]1O[CH](Oc2ccc(cc2)c3c(F)c(
    F)c(F)c(F)c3F)[CH](O)[CH](O)[CH]1O    		 (2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]phenoxy]oxane-3,4,5-triol
    18750
    EJO
    CHEMBL1430816
    ZINC000000058059    		 1 C13 H15 N O2 InChI=1S/C13H15NO2/c1-3-1
    4(4-2)11-7-5-10-6-8-13(15
    )16-12(10)9-11/h5-9H,3-4H
    2,1-2H3;
    QXAMGWKESXGGNV-UHFFFAOYSA-N    		 CCN(CC)c1ccc2C=CC(=O)Oc2c1; CCN(CC)c1ccc
    2c(c1)OC(=O)C=C2    		 7-(diethylamino)chromen-2-one
    18751
    EJP
    CHEMBL4100398    		 4 C24 H20 Cl N5 O3 InChI=1S/C24H20ClN5O3/c1-
    28-18-8-7-16(12-26)11-20(
    18)33-14-19(23(28)31)29-1
    0-9-17-21(24(29)32)27-30(
    22(17)25)13-15-5-3-2-4-6-
    15/h2-8,11,19H,9-10,13-14
    H2,1H3/t19-/m0/s1;
    JWKONLKXWPCOJF-IBGZPJMESA-N    		 CN1C(=O)[CH](COc2cc(ccc12)C#N)N3CCc4c(Cl
    )n(Cc5ccccc5)nc4C3=O; N#Cc2ccc1N(C(C(COc
    1c2)N3C(c5c(CC3)c(n(Cc4ccccc4)n5)Cl)=O)=
    O)C; CN1c2ccc(cc2OCC(C1=O)N3CCc4c(nn(c4C
    l)Cc5ccccc5)C3=O)C#N; CN1c2ccc(cc2OC[C@@
    H](C1=O)N3CCc4c(nn(c4Cl)Cc5ccccc5)C3=O)C
    #N; CN1C(=O)[C@H](COc2cc(ccc12)C#N)N3CCc
    4c(Cl)n(Cc5ccccc5)nc4C3=O    		 (3S)-3-(2-benzyl-3-chloro-7-oxo-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile
    18752
    EJQ
    CHEMBL1406979
    ZINC000000527883    		 6 C12 H15 F N2 O InChI=1S/C12H15FN2O/c13-1
    0-3-5-11(6-4-10)14-12(16)
    9-15-7-1-2-8-15/h3-6H,1-2
    ,7-9H2,(H,14,16);
    XUHKVJOCQINJLO-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)CN2CCCC2)F; Fc1ccc(NC(=O)
    CN2CCCC2)cc1    		 ~{N}-(4-fluorophenyl)-2-pyrrolidin-1-yl-ethanamide
    18753
    EJR
    CHEMBL4755618    		 2 C20 H17 F N6 O InChI=1S/C20H17FN6O/c1-12
    -13(3-2-7-22-12)16-10-24-
    20(27-11-25-26-19(16)27)2
    3-9-15-14-6-8-28-18(14)5-
    4-17(15)21/h2-5,7,10-11H,
    6,8-9H2,1H3,(H,23,24);
    XLIBABIFOBYHSV-UHFFFAOYSA-N    		 Cc1c(cccn1)c2cnc(n3c2nnc3)NCc4c(ccc5c4CC
    O5)F; Cc1ncccc1c2cnc(NCc3c(F)ccc4OCCc34)
    n5cnnc25    		 N-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
    18754
    EJS    		 1 C25 H25 F N8 O5 InChI=1S/C25H25FN8O5/c1-1
    2-21(24(36)30-15-4-6-18-1
    4(7-15)9-28-33-18)22(32-2
    5(37)29-12)13-3-5-17(26)1
    6(8-13)23(35)27-10-20-31-
    19(11-38-2)34-39-20/h3-9,
    12,21-22H,10-11H2,1-2H3,(
    H,27,35)(H,28,33)(H,30,36
    )(H2,29,32,37)/t12-,21+,2
    2-/m0/s1;
    XBLIMSJQQFDWSD-QDWRYXNXSA-N    		 COCc1noc(CNC(=O)c2cc(ccc2F)[C@@H]3NC(=O)
    N[C@@H](C)[C@H]3C(=O)Nc4ccc5n[nH]cc5c4)n
    1; O=C(C1C(NC(=O)NC1c3cc(C(NCc2onc(n2)CO
    C)=O)c(F)cc3)C)Nc4ccc5c(c4)cnn5; COCc1no
    c(CNC(=O)c2cc(ccc2F)[CH]3NC(=O)N[CH](C)[
    CH]3C(=O)Nc4ccc5n[nH]cc5c4)n1; CC1C(C(NC
    (=O)N1)c2ccc(c(c2)C(=O)NCc3nc(no3)COC)F)
    C(=O)Nc4ccc5c(c4)c[nH]n5; C[C@H]1[C@H]([
    C@@H](NC(=O)N1)c2ccc(c(c2)C(=O)NCc3nc(no
    3)COC)F)C(=O)Nc4ccc5c(c4)c[nH]n5    		 (4R,5R,6S)-4-[4-fluoro-3-({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}carbamoyl)phenyl]-N-(2H-indazol-5-yl)-6-methyl-2-oxohexahydropyrimidine-5-carboxamide
    18755
    EJT
    DB03634
    ZINC000058649998    		 2 C27 H41 N5 O14 InChI=1S/C27H41N5O14/c28-
    32-31-10-13-7-14(24(41)29
    -3-1-5-43-26-22(39)20(37)
    18(35)16(11-33)45-26)9-15
    (8-13)25(42)30-4-2-6-44-2
    7-23(40)21(38)19(36)17(12
    -34)46-27/h7-9,16-23,26-2
    7,33-40H,1-6,10-12H2,(H,2
    9,41)(H,30,42)/t16-,17-,1
    8-,19-,20+,21+,22+,23+,26
    +,27+/m1/s1;
    GKRIMQPDERYOML-LHMXEDMUSA-N    		 c1c(cc(cc1C(=O)NCCCO[C@@H]2[C@H]([C@H]([
    C@@H]([C@H](O2)CO)O)O)O)C(=O)NCCCO[C@@H]
    3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CN
    =[N+]=[N-]; OC[CH]1O[CH](OCCCNC(=O)c2cc(
    CN=[N+]=[N-])cc(c2)C(=O)NCCCO[CH]3O[CH](
    CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH](O)[C
    H]1O; OC[C@H]1O[C@H](OCCCNC(=O)c2cc(CN=[
    N+]=[N-])cc(c2)C(=O)NCCCO[C@H]3O[C@H](CO
    )[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@
    H](O)[C@@H]1O; O=C(NCCCOC1OC(CO)C(O)C(O)
    C1O)c2cc(cc(c2)C/N=[N+]=[N-])C(=O)NCCCOC
    3OC(C(O)C(O)C3O)CO; c1c(cc(cc1C(=O)NCCCO
    C2C(C(C(C(O2)CO)O)O)O)C(=O)NCCCOC3C(C(C(
    C(O3)CO)O)O)O)CN=[N+]=[N-]    		 1,3-DI(N-PROPYLOXY-A-MANNOPYRANOSYL)-CARBOMYL 5-METHYAZIDO-BENZENE
    18756
    EJU    		 2 C23 H25 N5 O InChI=1S/C23H25N5O/c1-27(
    2)15-17-8-10-18(11-9-17)2
    0-12-13-22(28-16-25-26-23
    (20)28)24-14-19-6-4-5-7-2
    1(19)29-3/h4-13,16,24H,14
    -15H2,1-3H3;
    QKLHJAGJPBYRBR-UHFFFAOYSA-N    		 CN(C)Cc1ccc(cc1)c2ccc(n3c2nnc3)NCc4ccccc
    4OC; COc1ccccc1CNc2ccc(c3ccc(CN(C)C)cc3)
    c4nncn24    		 8-[4-[(dimethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine
    18757
    EJV
    CHEMBL1161942
    ZINC000002166918    		 1 C14 H20 O2 InChI=1S/C14H20O2/c1-2-3-
    4-5-6-7-12-8-10-13(11-9-1
    2)14(15)16/h8-11H,2-7H2,1
    H3,(H,15,16);
    VSUKEWPHURLYTK-UHFFFAOYSA-N    		 CCCCCCCc1ccc(cc1)C(=O)O; c1cc(ccc1C(O)=O
    )CCCCCCC; CCCCCCCc1ccc(cc1)C(O)=O    		 4-heptylbenzoic acid
    18758
    EJW    		 3 C10 H11 N2 O InChI=1S/C10H10N2O/c11-7-
    9-6-10(12-13-9)8-4-2-1-3-
    5-8/h1-6H,7,11H2/p+1;
    AQZLTCXQTOKUAA-UHFFFAOYSA-O    		 c1ccc(cc1)c2cc(on2)C[NH3+]; [NH3+]Cc1onc
    (c1)c2ccccc2    		 (3-phenyl-1,2-oxazol-5-yl)methylazanium
    18759
    EJY
    CHEMBL4077039
    ZINC000005425467    		 2 C14 H11 N3 O2 InChI=1S/C14H11N3O2/c18-1
    7(19)11-6-7-12-13(9-11)16
    -14(15-12)8-10-4-2-1-3-5-
    10/h1-7,9H,8H2,(H,15,16);
    UMWIVOZCYNITGG-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2[nH]c3ccc(cc3n2)[N+](=O)[O-
    ]; c1(cc2c(cc1)nc(n2)Cc3ccccc3)[N+](=O)[
    O-]; [O-][N+](=O)c1ccc2[nH]c(Cc3ccccc3)n
    c2c1    		 2-benzyl-5-nitro-1H-benzimidazole
    18760
    EJZ
    CHEMBL1614935
    ZINC000004261830    		 2 C5 H3 N3 O6 InChI=1S/C5H3N3O6/c9-3-2(
    8(13)14)1(4(10)11)6-5(12)
    7-3/h(H,10,11)(H2,6,7,9,1
    2);
    OPGJGRWULGFTOS-UHFFFAOYSA-N    		 C1(=C(NC(=O)NC1=O)C(=O)O)[N+](=O)[O-]; O
    =C1NC(C(=O)O)=C(C(=O)N1)[N+]([O-])=O; OC
    (=O)C1=C(C(=O)NC(=O)N1)[N+]([O-])=O    		 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid;
    5 Nitroorotic Acid
    18761
    EK0
    CHEMBL1571228
    ZINC000004002478    		 1 C13 H13 Cl N2 InChI=1S/C13H13ClN2/c14-1
    0-7-5-9(6-8-10)13-11-3-1-
    2-4-12(11)15-16-13/h5-8H,
    1-4H2,(H,15,16);
    KVEOBXMMMLVLKY-UHFFFAOYSA-N    		 Clc1ccc(cc1)c2n[nH]c3CCCCc23; Clc3ccc(c1
    nnc2c1CCCC2)cc3; c1cc(ccc1c2c3c([nH]n2)C
    CCC3)Cl    		 3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-indazole
    18762
    EK1
    CHEMBL2377530
    ZINC000096909580    		 1 C31 H31 N3 O4 InChI=1S/C31H31N3O4/c1-2-
    17-38-28-14-9-23(19-26(31
    (36)37)18-22-7-4-3-5-8-22
    )20-27(28)21-34-30(35)25-
    12-10-24(11-13-25)29-32-1
    5-6-16-33-29/h3-16,20,26H
    ,2,17-19,21H2,1H3,(H,34,3
    5)(H,36,37)/t26-/m1/s1;
    DEAVJKJURZRSJV-AREMUKBSSA-N    		 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C
    [C@@H](Cc4ccccc4)C(=O)O; CCCOc1ccc(cc1CN
    C(=O)c2ccc(cc2)c3ncccn3)CC(Cc4ccccc4)C(=
    O)O; CCCOc1ccc(C[C@@H](Cc2ccccc2)C(O)=O)
    cc1CNC(=O)c3ccc(cc3)c4ncccn4; CCCOc1ccc(
    C[CH](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(c
    c3)c4ncccn4; O=C(O)C(Cc1ccccc1)Cc2cc(c(O
    CCC)cc2)CNC(=O)c4ccc(c3ncccn3)cc4    		 (2R)-2-benzyl-3-[4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)phenyl]propanoic acid
    18763
    EK2
    ZINC000038446866    		 1 C18 H16 Cl2 N4 O2 InChI=1S/C18H16Cl2N4O2/c1
    9-13-5-11(6-14(20)8-13)15
    -10-22-23-17(15)12-7-16(2
    1-9-12)18(25)24-1-3-26-4-
    2-24/h5-10,21H,1-4H2,(H,2
    2,23);
    BLRDCIBLWJFEDC-UHFFFAOYSA-N    		 O=C(c3cc(c2c(c1cc(Cl)cc(Cl)c1)cnn2)cn3)N
    4CCOCC4; Clc1cc(Cl)cc(c1)c2cn[nH]c2c3c[n
    H]c(c3)C(=O)N4CCOCC4; c1c(cc(cc1Cl)Cl)c2
    cn[nH]c2c3cc([nH]c3)C(=O)N4CCOCC4    		 {4-[4-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl}(morpholin-4-yl)methanone
    18764
    EK3
    ZINC000071788644    		 1 C20 H21 F N4 InChI=1S/C20H21FN4/c21-16
    -8-6-14(7-9-16)20-18(13-2
    3-25-20)15-10-11-22-19(12
    -15)24-17-4-2-1-3-5-17/h6
    -13,17H,1-5H2,(H,22,24)(H
    ,23,25);
    JMLIPRNMUGOAAS-UHFFFAOYSA-N    		 Fc1ccc(cc1)c2n[nH]cc2c3ccnc(NC4CCCCC4)c3
    ; c1cc(ccc1c2c(c[nH]n2)c3ccnc(c3)NC4CCCC
    C4)F; Fc4ccc(c1nncc1c3ccnc(NC2CCCCC2)c3)
    cc4    		 N-cyclohexyl-4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridin-2-amine
    18765
    EK4
    ZINC000071788643    		 1 C23 H19 F3 N4 O2 InChI=1S/C23H19F3N4O2/c24
    -23(25,26)17-8-4-7-15(9-1
    7)18-12-28-30-21(18)16-10
    -19(27-11-16)22(32)29-20(
    13-31)14-5-2-1-3-6-14/h1-
    12,20,27,31H,13H2,(H,28,3
    0)(H,29,32)/t20-/m1/s1;
    ZSJWFEBPAQOKJC-HXUWFJFHSA-N    		 c1ccc(cc1)[C@@H](CO)NC(=O)c2cc(c[nH]2)c3
    c(cn[nH]3)c4cccc(c4)C(F)(F)F; FC(F)(F)c1
    cccc(c1)c4c(c3cc(C(=O)NC(c2ccccc2)CO)nc3
    )nnc4; OC[C@@H](NC(=O)c1[nH]cc(c1)c2[nH]
    ncc2c3cccc(c3)C(F)(F)F)c4ccccc4; c1ccc(c
    c1)C(CO)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4
    cccc(c4)C(F)(F)F; OC[CH](NC(=O)c1[nH]cc(
    c1)c2[nH]ncc2c3cccc(c3)C(F)(F)F)c4ccccc4    		 N-[(1S)-2-hydroxy-1-phenylethyl]-4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-1H-pyrrole-2-carboxamide
    18766
    EK5
    ZINC000071788648    		 1 C23 H19 Cl N4 O2 InChI=1S/C23H19ClN4O2/c24
    -18-3-1-2-15(9-18)19-13-2
    7-28-22(19)17-10-20(25-12
    -17)23(29)26-11-14-4-5-21
    -16(8-14)6-7-30-21/h1-5,8
    -10,12-13,25H,6-7,11H2,(H
    ,26,29)(H,27,28);
    IVRHNXDBTVKZAH-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O
    )NCc4ccc5c(c4)CCO5; Clc1cccc(c1)c2cnnc2c
    3cc(nc3)C(=O)NCc5cc4c(OCC4)cc5; Clc1cccc
    (c1)c2cn[nH]c2c3c[nH]c(c3)C(=O)NCc4ccc5O
    CCc5c4    		 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide
    18767
    EK6
    ZINC000071788640    		 2 C27 H26 Cl2 F N5 O4 InChI=1S/C27H26Cl2FN5O4/c
    1-2-39-25(37)13-31-10-17-
    4-3-15(7-20(17)28)19-12-3
    3-35-26(19)18-9-23(32-11-
    18)27(38)34-24(14-36)16-5
    -6-22(30)21(29)8-16/h3-9,
    11-12,24,31-32,36H,2,10,1
    3-14H2,1H3,(H,33,35)(H,34
    ,38)/t24-/m1/s1;
    VVRLXUNPTACSJC-XMMPIXPASA-N    		 CCOC(=O)CNCc1ccc(cc1Cl)c2cn[nH]c2c3c[nH]
    c(c3)C(=O)N[CH](CO)c4ccc(F)c(Cl)c4; CCOC
    (=O)CNCc1ccc(cc1Cl)c2cn[nH]c2c3cc([nH]c3
    )C(=O)NC(CO)c4ccc(c(c4)Cl)F; CCOC(=O)CNC
    c1ccc(cc1Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)N
    [C@H](CO)c4ccc(c(c4)Cl)F; CCOC(=O)CNCc1c
    cc(cc1Cl)c2cn[nH]c2c3c[nH]c(c3)C(=O)N[C@
    H](CO)c4ccc(F)c(Cl)c4; Fc1ccc(cc1Cl)C(NC
    (=O)c4cc(c3c(c2cc(Cl)c(cc2)CNCC(=O)OCC)c
    nn3)cn4)CO    		 ethyl N-{2-chloro-4-[5-(5-{[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl}-1H-pyrrol-3-yl)-1H-pyrazol-4-yl]benzyl}glycinate
    18768
    EK7
    ZINC000071788651    		 1 C19 H17 N5 O S InChI=1S/C19H17N5OS/c1-24
    (2)18-16-14(15(9-20)26-18
    )7-6-11-10-21-19(23-17(11
    )16)22-12-4-3-5-13(25)8-1
    2/h3-5,8,10,25H,6-7H2,1-2
    H3,(H,21,22,23);
    AGUVBYOGMNUYPF-UHFFFAOYSA-N    		 N#Cc3sc(c2c1nc(ncc1CCc23)Nc4cccc(O)c4)N(
    C)C; CN(C)c1c-2c(c(s1)C#N)CCc3c2nc(nc3)N
    c4cccc(c4)O; CN(C)c1sc(C#N)c2CCc3cnc(Nc4
    cccc(O)c4)nc3c12    		 9-(dimethylamino)-2-[(3-hydroxyphenyl)amino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile
    18769
    EK8
    CHEMBL3317858
    ZINC000098208833    		 1 C32 H38 N2 O4 InChI=1S/C32H38N2O4/c1-2-
    19-38-30-16-11-25(21-27(3
    2(36)37)20-24-9-5-3-6-10-
    24)22-28(30)23-33-31(35)2
    6-12-14-29(15-13-26)34-17
    -7-4-8-18-34/h3,5-6,9-16,
    22,27H,2,4,7-8,17-21,23H2
    ,1H3,(H,33,35)(H,36,37)/t
    27-/m1/s1;
    ISYAJDFASPMBOB-HHHXNRCGSA-N    		 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)N3CCCCC3)C
    C(Cc4ccccc4)C(=O)O; CCCOc1ccc(cc1CNC(=O)
    c2ccc(cc2)N3CCCCC3)C[C@@H](Cc4ccccc4)C(=
    O)O; CCCOc1ccc(C[CH](Cc2ccccc2)C(O)=O)cc
    1CNC(=O)c3ccc(cc3)N4CCCCC4; CCCOc1ccc(C[
    C@@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(c
    c3)N4CCCCC4; O=C(O)C(Cc1ccccc1)Cc2cc(c(O
    CCC)cc2)CNC(=O)c3ccc(cc3)N4CCCCC4    		 (2R)-2-benzyl-3-[3-({[4-(piperidin-1-yl)benzoyl]amino}methyl)-4-propoxyphenyl]propanoic acid
    18770
    EK9
    ZINC000071788637    		 1 C24 H22 N4 O2 InChI=1S/C24H22N4O2/c1-16
    -13-26-23(18-10-6-3-7-11-
    18)28-22(16)19-12-20(25-1
    4-19)24(30)27-21(15-29)17
    -8-4-2-5-9-17/h2-14,21,25
    ,29H,15H2,1H3,(H,27,30)/t
    21-/m1/s1;
    FNNBPGRLZUMRCC-OAQYLSRUSA-N    		 Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3c
    cccc3)c4ccccc4; Cc1cnc(nc1c2cc([nH]c2)C(
    =O)NC(CO)c3ccccc3)c4ccccc4; Cc1cnc(nc1c2
    c[nH]c(c2)C(=O)N[C@H](CO)c3ccccc3)c4cccc
    c4; Cc1cnc(nc1c2c[nH]c(c2)C(=O)N[CH](CO)
    c3ccccc3)c4ccccc4; O=C(c3cc(c1nc(ncc1C)c
    2ccccc2)cn3)NC(c4ccccc4)CO    		 N-[(1S)-2-hydroxy-1-phenylethyl]-4-(5-methyl-2-phenylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide
    18771
    EKA
    CHEMBL4778109    		 2 C8 H13 N O4 InChI=1S/C8H13NO4/c10-7(8
    (11)12)9(13)6-4-2-1-3-5-6
    /h6,13H,1-5H2,(H,11,12);
    HMDGECZILRJLEV-UHFFFAOYSA-N    		 ON(C1CCCCC1)C(=O)C(O)=O; C(C(N(C1CCCCC1)
    O)=O)(O)=O; C1CCC(CC1)N(C(=O)C(=O)O)O    		 [cyclohexyl(hydroxy)amino](oxo)acetic acid
    18772
    EKB
    CHEMBL485959
    ZINC000040423090    		 4 C18 H22 N4 O3 InChI=1S/C18H22N4O3/c1-5-
    13-12(17(19)22-18(20)21-1
    3)8-6-7-11-9-14(23-2)16(2
    5-4)15(10-11)24-3/h9-10H,
    5,7H2,1-4H3,(H4,19,20,21,
    22);
    VPNXKXUNASBBLU-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1C#CCc2cc(OC)c(OC)c(OC)c2
    ; CCc1c(c(nc(n1)N)N)C#CCc2cc(c(c(c2)OC)O
    C)OC; n2c(c(C#CCc1cc(OC)c(OC)c(OC)c1)c(n
    c2N)N)CC    		 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,4-diamine
    18773
    EKD
    ZINC000011535759    		 4 C8 H13 N O3 InChI=1S/C8H13NO3/c10-7(8
    (11)12)9-6-4-2-1-3-5-6/h6
    H,1-5H2,(H,9,10)(H,11,12);
    JXKXKOUBASQQOF-UHFFFAOYSA-N    		 OC(=O)C(=O)NC1CCCCC1; C1CCC(CC1)NC(=O)C(
    =O)O; C(C(NC1CCCCC1)=O)(O)=O    		 (cyclohexylamino)(oxo)acetic acid
    18774
    EKE    		 0 C6 H13 N O3 InChI=1S/C6H13NO3/c1-4(8)
    5(7)2-3-6(9)10/h4-5,8H,2-
    3,7H2,1H3,(H,9,10)/t4-,5+
    /m1/s1;
    KQVZQZMTPOUJTI-UHNVWZDZSA-N    		 CC(C(CCC(=O)O)N)O; C[C@@H](O)[C@@H](N)CC
    C(O)=O; C[C@H]([C@H](CCC(=O)O)N)O; O=C(O
    )CCC(N)C(O)C; C[CH](O)[CH](N)CCC(O)=O    		 (4S,5R)-4-AMINO-5-HYDROXYHEXANOIC ACID;
    EPISULFIDE METHYLGLUTAMATE
    18775
    EKF
    CHEMBL5178353    		 2 C23 H24 N6 O InChI=1S/C23H24N6O/c1-28(
    2)14-16-6-8-17(9-7-16)20-
    13-25-23(29-15-26-27-22(2
    0)29)24-12-18-4-3-5-21-19
    (18)10-11-30-21/h3-9,13,1
    5H,10-12,14H2,1-2H3,(H,24
    ,25);
    KCSVXFVJXLVYFS-UHFFFAOYSA-N    		 CN(C)Cc1ccc(cc1)c2cnc(NCc3cccc4OCCc34)n5
    cnnc25; CN(C)Cc1ccc(cc1)c2cnc(n3c2nnc3)N
    Cc4cccc5c4CCO5    		 N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
    18776
    EKG
    ZINC000032840892    		 8 C19 H38 O4 InChI=1S/C19H38O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-19(22)23-17-18(21)16
    -20/h18,20-21H,2-17H2,1H3
    /t18-/m1/s1;
    QHZLMUACJMDIAE-GOSISDBHSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O; CCCCC
    CCCCCCCCCCC(=O)OCC(CO)O; CCCCCCCCCCCCCCC
    C(=O)OC[CH](O)CO; CCCCCCCCCCCCCCCC(=O)OC
    [C@H](O)CO    		 (2R)-2,3-dihydroxypropyl hexadecanoate
    18777
    EKH
    CHEMBL98933    		 1 C11 H13 Cl N4 O4 InChI=1S/C11H13ClN4O4/c12
    -4-1-16(10-6(4)9(13)14-3-
    15-10)11-8(19)7(18)5(2-17
    )20-11/h1,3,5,7-8,11,17-1
    9H,2H2,(H2,13,14,15)/t5-,
    7-,8-,11-/m1/s1;
    WUHZZVWKGCJQHU-IOSLPCCCSA-N    		 Nc1ncnc2n(cc(Cl)c12)[C@@H]3O[C@H](CO)[C@
    @H](O)[C@H]3O; c1c(c2c(ncnc2n1C3C(C(C(O3
    )CO)O)O)N)Cl; c1c(c2c(ncnc2n1[C@H]3[C@@H
    ]([C@@H]([C@H](O3)CO)O)O)N)Cl; Nc1ncnc2n
    (cc(Cl)c12)[CH]3O[CH](CO)[CH](O)[CH]3O    		 5-chlorotubercidin
    18778
    EKI
    CHEMBL1977874
    ZINC000063539695    		 2 C13 H15 N5 O3 InChI=1S/C13H15N5O3/c1-2-
    17-12(20)8-5-7(10(15)19)9
    (14)16-11(8)18(13(17)21)6
    -3-4-6/h5-6H,2-4H2,1H3,(H
    2,14,16)(H2,15,19);
    HWODCHXORCTEGU-UHFFFAOYSA-N    		 CCN1C(=O)N(C2CC2)c3nc(N)c(cc3C1=O)C(N)=O
    ; NC(=O)c1cc2c(nc1N)N(C(=O)N(CC)C2=O)C1C
    C1; CCN1C(=O)c2cc(c(nc2N(C1=O)C3CC3)N)C(
    =O)N    		 7-amino-1-cyclopropyl-3-ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-carboxamide
    18779
    EKJ    		 0 C23 H25 N3 O2 S InChI=1S/C23H24N3O2S/c1-2
    5-13-11-17(18-7-3-4-8-19(
    18)25)15-23-26(16-22(27)2
    4-12-14-28-2)20-9-5-6-10-
    21(20)29-23/h3-11,13H,12,
    14-16H2,1-2H3/q+1/p+1;
    WEFGJTSJMBBARG-UHFFFAOYSA-O    		 COCCNC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)
    sc4ccccc14; c4(Cc1cc[n+](C)c2ccccc12)[n+
    ](CC(NCCOC)=O)c3c(cccc3)s4; C[n+]1ccc(c2
    c1cccc2)Cc3[n+](c4ccccc4s3)CC(=O)NCCOC    		 4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
    18780
    EKK
    CHEMBL62099
    ZINC000005161614    		 1 C11 H13 Br N4 O4 InChI=1S/C11H13BrN4O4/c12
    -4-1-16(10-6(4)9(13)14-3-
    15-10)11-8(19)7(18)5(2-17
    )20-11/h1,3,5,7-8,11,17-1
    9H,2H2,(H2,13,14,15)/t5-,
    7-,8-,11-/m1/s1;
    ZWTPRQXZXQEKFT-IOSLPCCCSA-N    		 c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)Br; N
    c1ncnc2n(cc(Br)c12)[C@@H]3O[C@H](CO)[C@@
    H](O)[C@H]3O; Nc1ncnc2n(cc(Br)c12)[CH]3O
    [CH](CO)[CH](O)[CH]3O; c1c(c2c(ncnc2n1[C
    @H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)Br    		 5-bromotubercidin
    18781
    EKL    		 1 C28 H30 N2 O4 S InChI=1S/C28H30N2O4S/c1-3
    -30-26-14-10-20(28(31)29-
    18-19-8-12-23(13-9-19)35(
    32,33)4-2)16-24(26)25-17-
    22(11-15-27(25)30)34-21-6
    -5-7-21/h8-17,21H,3-7,18H
    2,1-2H3,(H,29,31);
    LWRIAGPHTVDVJI-UHFFFAOYSA-N    		 CCn1c2ccc(cc2c3c1ccc(c3)OC4CCC4)C(=O)NCc
    5ccc(cc5)S(=O)(=O)CC; CCn1c2ccc(OC3CCC3)
    cc2c4cc(ccc14)C(=O)NCc5ccc(cc5)[S](=O)(=
    O)CC    		 6-cyclobutyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
    18782
    EKM    		 0 C21 H20 N2 S InChI=1S/C21H20N2S/c1-22-
    15-14-16(17-9-3-4-10-18(1
    7)22)8-7-13-21-23(2)19-11
    -5-6-12-20(19)24-21/h3-12
    ,14-15H,13H2,1-2H3/q+2/b8
    -7+;
    BUHZEFGMJCIGHQ-BQYQJAHWSA-N    		 C[n+]1ccc(c2c1cccc2)C=CCc3[n+](c4ccccc4s
    3)C; C[n+]1ccc(/C=C/Cc2sc3ccccc3[n+]2C)c
    4ccccc14; C[n+]1ccc(c2c1cccc2)/C=C/Cc3[n
    +](c4ccccc4s3)C; C[n+]1ccc(C=CCc2sc3cccc
    c3[n+]2C)c4ccccc14; C[n+]4ccc([C@H]=[C@H
    ]Cc2sc1ccccc1[n+]2C)c3c4cccc3    		 1-methyl-4-[(1E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-1-yl]quinolin-1-ium
    18783
    EKN
    ZINC000098090064    		 1 C6 H12 N2 O4 InChI=1S/C6H12N2O4/c7-1-2
    -8-4(6(11)12)3-5(9)10/h4,
    8H,1-3,7H2,(H,9,10)(H,11,
    12)/t4-/m0/s1;
    PDDUTYPDHMQVSU-BYPYZUCNSA-N    		 C(CNC(CC(=O)O)C(=O)O)N; C(CN[C@@H](CC(=O
    )O)C(=O)O)N; NCCN[CH](CC(O)=O)C(O)=O; NC
    CN[C@@H](CC(O)=O)C(O)=O    		 (2~{S})-2-(2-azanylethylamino)butanedioic acid
    18784
    EKO
    ZINC000002012728    		 1 C18 H15 Cl3 N2 O InChI=1S/C18H15Cl3N2O/c19
    -13-3-1-12(2-4-13)10-24-1
    8(8-15-9-22-11-23-15)16-6
    -5-14(20)7-17(16)21/h1-7,
    9,11,18H,8,10H2,(H,22,23)
    /t18-/m1/s1;
    YYOREPIIQIKCGZ-GOSISDBHSA-N    		 c1cc(ccc1CO[C@H](Cc2c[nH]cn2)c3ccc(cc3Cl
    )Cl)Cl; Clc1ccc(CO[CH](Cc2c[nH]cn2)c3ccc
    (Cl)cc3Cl)cc1; Clc1ccc(CO[C@H](Cc2c[nH]c
    n2)c3ccc(Cl)cc3Cl)cc1; c1cc(ccc1COC(Cc2c
    [nH]cn2)c3ccc(cc3Cl)Cl)Cl    		 4-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
    18785
    EKP    		 1 C33 H36 N2 O3 InChI=1S/C33H36N2O3/c1-20
    -22(3)35(19-23-9-14-28(15
    -10-23)33(4,5)32(37)38)30
    -16-13-27(18-29(20)30)31(
    36)34-21(2)25-7-6-8-26(17
    -25)24-11-12-24/h6-10,13-
    18,21,24H,11-12,19H2,1-5H
    3,(H,34,36)(H,37,38)/t21-
    /m1/s1;
    DVWSHWWLAFDNHD-OAQYLSRUSA-N    		 C[C@@H](NC(=O)c1ccc2n(Cc3ccc(cc3)C(C)(C)
    C(O)=O)c(C)c(C)c2c1)c4cccc(c4)C5CC5; C(C
    )(c2cccc(C1CC1)c2)NC(=O)c3cc4c(cc3)n(c(c
    4C)C)Cc5ccc(cc5)C(C)(C)C(=O)O; C[CH](NC(
    =O)c1ccc2n(Cc3ccc(cc3)C(C)(C)C(O)=O)c(C)
    c(C)c2c1)c4cccc(c4)C5CC5; Cc1c(n(c2c1cc(
    cc2)C(=O)NC(C)c3cccc(c3)C4CC4)Cc5ccc(cc5
    )C(C)(C)C(=O)O)C; Cc1c(n(c2c1cc(cc2)C(=O
    )N[C@H](C)c3cccc(c3)C4CC4)Cc5ccc(cc5)C(C
    )(C)C(=O)O)C    		 2-{4-[(5-{[(1R)-1-(3-cyclopropylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenyl}-2-methylpropanoic acid
    18786
    EKQ
    CHEMBL5085406
    ZINC000022040791    		 1 C10 H16 N2 O8 InChI=1S/C10H16N2O8/c13-7
    (14)3-5(9(17)18)11-1-2-12
    -6(10(19)20)4-8(15)16/h5-
    6,11-12H,1-4H2,(H,13,14)(
    H,15,16)(H,17,18)(H,19,20
    )/t5-,6-/m0/s1;
    VKZRWSNIWNFCIQ-WDSKDSINSA-N    		 C(CN[C@@H](CC(=O)O)C(=O)O)N[C@@H](CC(=O)
    O)C(=O)O; C(CNC(CC(=O)O)C(=O)O)NC(CC(=O)
    O)C(=O)O; OC(=O)C[C@H](NCCN[C@@H](CC(O)=
    O)C(O)=O)C(O)=O; OC(=O)C[CH](NCCN[CH](CC
    (O)=O)C(O)=O)C(O)=O    		 (2~{S})-2-[2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]amino]ethylamino]butanedioic acid
    18787
    EKR
    CHEMBL5179144    		 2 C23 H24 N6 O InChI=1S/C23H24N6O/c1-28(
    2)14-16-6-8-17(9-7-16)20-
    13-25-23(29-15-26-27-22(2
    0)29)24-12-19-5-3-4-18-10
    -11-30-21(18)19/h3-9,13,1
    5H,10-12,14H2,1-2H3,(H,24
    ,25);
    KSSJMTFPUHOMMH-UHFFFAOYSA-N    		 CN(C)Cc1ccc(cc1)c2cnc(n3c2nnc3)NCc4cccc5
    c4OCC5; CN(C)Cc1ccc(cc1)c2cnc(NCc3cccc4C
    COc34)n5cnnc25    		 N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
    18788
    EKS
    CHEMBL3678120
    ZINC000206000535    		 2 C34 H40 N2 O4 InChI=1S/C34H40N2O4/c1-21
    -23(3)36(20-24-10-9-11-28
    (18-24)40-34(7,8)32(38)39
    )30-17-14-26(19-29(21)30)
    31(37)35-22(2)25-12-15-27
    (16-13-25)33(4,5)6/h9-19,
    22H,20H2,1-8H3,(H,35,37)(
    H,38,39)/t22-/m0/s1;
    DLXSTRGKTJFVEB-QFIPXVFZSA-N    		 Cc1c(n(c2c1cc(cc2)C(=O)N[C@@H](C)c3ccc(c
    c3)C(C)(C)C)Cc4cccc(c4)OC(C)(C)C(=O)O)C;
    Cc3c2c(ccc(C(=O)NC(c1ccc(cc1)C(C)(C)C)C
    )c2)n(c3C)Cc4cccc(c4)OC(C(O)=O)(C)C; Cc1
    c(n(c2c1cc(cc2)C(=O)NC(C)c3ccc(cc3)C(C)(
    C)C)Cc4cccc(c4)OC(C)(C)C(=O)O)C; C[C@H](
    NC(=O)c1ccc2n(Cc3cccc(OC(C)(C)C(O)=O)c3)
    c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)C; C[CH](N
    C(=O)c1ccc2n(Cc3cccc(OC(C)(C)C(O)=O)c3)c
    (C)c(C)c2c1)c4ccc(cc4)C(C)(C)C    		 2-{3-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenoxy}-2-methylpropanoic acid
    18789
    EKT    		 2 C20 H25 F2 N5 O2 InChI=1S/C20H25F2N5O2/c1-
    11(2)6-7-27-17-15(26(5)18
    (29)20(27,3)4)10-23-19(25
    -17)24-12-8-13(21)16(28)1
    4(22)9-12/h8-11,28H,6-7H2
    ,1-5H3,(H,23,24,25);
    OBURZOUEBBWMPC-UHFFFAOYSA-N    		 CC(C)CCN1c2c(cnc(n2)Nc3cc(c(c(c3)F)O)F)N
    (C(=O)C1(C)C)C; CC(C)CCN1c2nc(Nc3cc(F)c(
    O)c(F)c3)ncc2N(C)C(=O)C1(C)C    		 2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,7-trimethyl-8-(3-methylbutyl)pteridin-6-one
    18790
    EKU
    CHEMBL184574
    ZINC000006092269    		 2 C13 H8 O6 InChI=1S/C13H8O6/c14-5-3-
    8(17)10-9(4-5)19-13-7(16)
    2-1-6(15)11(13)12(10)18/h
    1-4,14-17H;
    MPXAWSABMVLIBU-UHFFFAOYSA-N    		 c1cc(c2c(c1O)C(=O)c3c(cc(cc3O2)O)O)O; Oc
    1cc(O)c2C(=O)c3c(O)ccc(O)c3Oc2c1    		 1,3,5,8-tetrakis(oxidanyl)xanthen-9-one
    18791
    EKV
    CHEMBL107568
    ZINC000169977569    		 2 C28 H37 N O2 Si InChI=1S/C28H37NO2Si/c1-8
    -29(20-13-9-12-19-28(3,4)
    30-5)22-25-16-14-17-26(21
    -25)31-23-32(6,7)27-18-11
    -10-15-24(27)2/h10-11,14-
    18,21H,8,20,22-23H2,1-7H3;
    QOHZDEJDJNDBJB-UHFFFAOYSA-N    		 CCN(CC#CC#CC(C)(C)OC)Cc1cccc(OC[Si](C)(C
    )c2ccccc2C)c1; CC(C#CC#CCN(Cc1cc(ccc1)OC
    [Si](c2ccccc2C)(C)C)CC)(OC)C; CCN(CC#CC#
    CC(C)(C)OC)Cc1cccc(c1)OC[Si](C)(C)c2cccc
    c2C    		 N-[(3-{[dimethyl(2-methylphenyl)silyl]methoxy}phenyl)methyl]-N-ethyl-6-methoxy-6-methylhepta-2,4-diyn-1-amine
    18792
    EKX
    ZINC000026143417    		 1 C14 H17 N O3 S InChI=1S/C14H17NO3S/c1-9(
    8-19)13(16)15-7-6-10-4-2-
    3-5-11(10)12(15)14(17)18/
    h2-5,9,12,19H,6-8H2,1H3,(
    H,17,18)/t9-,12+/m1/s1;
    DMGKNMLYAQKRNE-SKDRFNHKSA-N    		 C[CH](CS)C(=O)N1CCc2ccccc2[CH]1C(O)=O; C
    C(CS)C(=O)N1CCc2ccccc2C1C(=O)O; C[C@H](C
    S)C(=O)N1CCc2ccccc2[C@H]1C(=O)O; C[C@H](
    CS)C(=O)N1CCc2ccccc2[C@H]1C(O)=O    		 (1S)-2-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
    18793
    EKY
    CHEMBL332214
    ZINC000001489997    		 2 C21 H19 F2 N O3 InChI=1S/C21H19F2NO3/c1-2
    -25-18-8-10-21(20(24)12-1
    8)27-17-6-4-16(5-7-17)26-
    13-14-11-15(22)3-9-19(14)
    23/h3-12H,2,13,24H2,1H3;
    YSUBLPUJDOWYDP-UHFFFAOYSA-N    		 CCOc1ccc(c(c1)N)Oc2ccc(cc2)OCc3cc(ccc3F)
    F; Fc1cc(COc2ccc(cc2)Oc2ccc(cc2N)OCC)c(F
    )cc1; CCOc1ccc(Oc2ccc(OCc3cc(F)ccc3F)cc2
    )c(N)c1    		 2-{4-[(2,5-difluorophenyl)methoxy]phenoxy}-5-ethoxyaniline
    18794
    EKZ
    CHEMBL220845
    ZINC000000388150    		 6 C10 H14 O2 InChI=1S/C10H14O2/c1-10(2
    ,3)7-4-5-8(11)9(12)6-7/h4
    -6,11-12H,1-3H3;
    XESZUVZBAMCAEJ-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(O)c(O)c1; Oc1ccc(cc1O)C(C)
    (C)C; CC(C)(C)c1ccc(c(c1)O)O    		 4-tert-butylbenzene-1,2-diol;
    4-tert-Butylcatechol (CAS 98-29-3)
    18795
    EL    		 0 C17 H15 N2 InChI=1S/C17H14N2/c1-10-1
    4-9-18-8-7-12(14)11(2)17-
    16(10)13-5-3-4-6-15(13)19
    -17/h3-9,19H,1-2H3/p+1;
    CTSPAMFJBXKSOY-UHFFFAOYSA-O    		 Cc1c2[nH]c3ccccc3c2c(C)c4c[nH+]ccc14; c1
    cccc4c1c2c(c(c3c(c2C)c[nH+]cc3)C)n4; Cc1
    c2cc[nH+]cc2c(c3c1[nH]c4c3cccc4)C    		 ELLIPTICINE
    18796
    EL0    		 4 C29 H32 Cl N5 O5 S InChI=1S/C29H32ClN5O5S/c1
    -17-28(18(2)40-32-17)19-8
    -10-24-23(14-19)31-29(35(
    24)21-12-13-33(16-21)41(4
    ,37)38)25-6-5-7-27(36)34(
    25)20-9-11-26(39-3)22(30)
    15-20/h8-11,14-15,21,25H,
    5-7,12-13,16H2,1-4H3/t21-
    ,25+/m1/s1;
    WMRFYICILGNXCX-BWKNWUBXSA-N    		 COc1ccc(cc1Cl)N2[CH](CCCC2=O)c3nc4cc(ccc
    4n3[CH]5CCN(C5)[S](C)(=O)=O)c6c(C)onc6C;
    Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCN(C4)S
    (=O)(=O)C)C5CCCC(=O)N5c6ccc(c(c6)Cl)OC;
    Cc1c(c(on1)C)c2ccc3c(c2)nc(n3[C@@H]4CCN(
    C4)S(=O)(=O)C)[C@@H]5CCCC(=O)N5c6ccc(c(c
    6)Cl)OC; COc1ccc(cc1Cl)N2[C@@H](CCCC2=O)
    c3nc4cc(ccc4n3[C@@H]5CCN(C5)[S](C)(=O)=O
    )c6c(C)onc6C    		 (6S)-1-(3-chloranyl-4-methoxy-phenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one
    18797
    EL1
    CHEMBL3623144
    ZINC000263621257    		 2 C24 H24 Br N3 O5 S2 InChI=1S/C24H24BrN3O5S2/c
    1-26-23(29)18-8-7-15(17-5
    -3-4-6-19(17)27-35(2,31)3
    2)13-20(18)33-16-11-12-28
    (14-16)24(30)21-9-10-22(2
    5)34-21/h3-10,13,16,27H,1
    1-12,14H2,1-2H3,(H,26,29)
    /t16-/m1/s1;
    YDBFEELXWGATBW-MRXNPFEDSA-N    		 CNC(=O)c1ccc(cc1OC2CCN(C2)C(=O)c3ccc(s3)
    Br)c4ccccc4NS(=O)(=O)C; CNC(=O)c1ccc(cc1
    O[C@@H]2CCN(C2)C(=O)c3ccc(s3)Br)c4ccccc4
    NS(=O)(=O)C; CNC(=O)c1ccc(cc1O[CH]2CCN(C
    2)C(=O)c3sc(Br)cc3)c4ccccc4N[S](C)(=O)=O
    ; CNC(=O)c1ccc(cc1O[C@@H]2CCN(C2)C(=O)c3
    sc(Br)cc3)c4ccccc4N[S](C)(=O)=O; CNC(=O)
    c1ccc(cc1OC2CCN(C2)C(=O)c3ccc(s3)Br)c4cc
    ccc4NS(=O)(C)=O    		 3-({(3R)-1-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}oxy)-N-methyl-2'-[(methylsulfonyl)amino]biphenyl-4-carboxamide
    18798
    EL2
    CHEMBL3808902
    ZINC000584905544    		 2 C25 H24 Br N5 O2 S InChI=1S/C25H24BrN5O2S/c1
    -27-24(32)15-8-9-20-19(13
    -15)30-23(18-7-2-3-12-28-
    18)31(20)17-6-4-5-16(14-1
    7)29-25(33)21-10-11-22(26
    )34-21/h2-3,7-13,16-17H,4
    -6,14H2,1H3,(H,27,32)(H,2
    9,33)/t16-,17+/m0/s1;
    PGSKODUPOMCUEJ-DLBZAZTESA-N    		 CNC(=O)c1ccc2n([CH]3CCC[CH](C3)NC(=O)c4s
    c(Br)cc4)c(nc2c1)c5ccccn5; CNC(=O)c1ccc2
    c(c1)nc(n2[C@@H]3CCC[C@@H](C3)NC(=O)c4cc
    c(s4)Br)c5ccccn5; CNC(=O)c1ccc2c(c1)nc(n
    2C3CCCC(C3)NC(=O)c4ccc(s4)Br)c5ccccn5; C
    NC(=O)c1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)
    c4sc(Br)cc4)c(nc2c1)c5ccccn5; CNC(c4ccc3
    n(C1CCCC(C1)NC(=O)c2ccc(s2)Br)c(nc3c4)c5
    ccccn5)=O    		 1-[(1R,3S)-3-{[(5-bromothiophen-2-yl)carbonyl]amino}cyclohexyl]-N-methyl-2-(pyridin-2-yl)-1H-benzimidazole-5-carboxamide
    18799
    EL3
    ZINC000030730502    		 4 C15 H24 InChI=1S/C15H24/c1-10-5-6
    -13-11(2)14(3,4)12-7-8-15
    (10,13)9-12/h10,12H,5-9H2
    ,1-4H3/t10-,12-,15+/m0/s1;
    CYLSPJUZBPWJGC-ITDIGPHOSA-N    		 C[C@H]1CCC2=C(C([C@H]3CC[C@@]12C3)(C)C)C
    ; CC1CCC2=C(C(C3CCC12C3)(C)C)C; C[CH]1CC
    C2=C(C)C(C)(C)[CH]3CC[C]12C3; C[C@H]1CCC
    2=C(C)C(C)(C)[C@H]3CC[C@@]12C3; C3(=C1CC
    C(C12CCC(C2)C3(C)C)C)C    		 (3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulene;
    2,2,3,7R-tetramethyl-1R,8S-tricyclo-[6.2.1.0(4,8)]undec-3-en
    18800
    EL5    		 12 C33 H36 N4 O6 InChI=1S/C33H36N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h7-8,13-15,19,34H,2,9-
    12H2,1,3-6H3,(H,36,43)(H,
    37,42)(H,38,39)(H,40,41)/
    b20-7+,26-13+,27-14-,29-1
    5-/t19-/m0/s1;
    SNHIGJASYQUMKZ-IDFYGOSVSA-N    		 C\C=C\1[C@H](C)C(=O)NC\1=C\C2=NC(=C\c3[n
    H]c(\C=C/4NC(=O)C(=C/4C)C=C)c(C)c3CCC(O)
    =O)/C(=C2C)CCC(O)=O; C\C=C1C(=C/C2=N/C(=
    C\c3[NH]c(/C=C4/NC(=O)C(C=C)=C4C)c(C)c3C
    CC(=O)O)C(CCC(=O)O)=C2C)/NC(=O)C1C; CC=C
    1C(C(=O)NC1=CC2=NC(=Cc3c(c(c([nH]3)C=C4C
    (=C(C(=O)N4)C=C)C)C)CCC(=O)O)C(=C2C)CCC(
    =O)O)C; CC=C1[CH](C)C(=O)NC1=CC2=NC(=Cc3
    [nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=
    O)C(=C2C)CCC(O)=O; C/C=C/1\[C@@H](C(=O)N
    \C1=C/C2=N/C(=C\c3c(c(c([nH]3)/C=C/4\C(=
    C(C(=O)N4)C=C)C)C)CCC(=O)O)/C(=C2C)CCC(=
    O)O)C    		 3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2H-pyrrol-3-yl]propanoic acid;
    biliverdin, bound form at Pfr state
    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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