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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
    18801
    EL6
    ZINC000101683508    		 6 C39 H76 O4 InChI=1S/C39H76O4/c1-4-6-
    8-10-12-14-16-18-20-22-24
    -26-28-30-32-34-38(40)42-
    36-37(3)43-39(41)35-33-31
    -29-27-25-23-21-19-17-15-
    13-11-9-7-5-2/h37H,4-36H2
    ,1-3H3/t37-/m0/s1;
    JEMDXOYRWHZUCG-QNGWXLTQSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCC
    CCCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[C@
    H](C)OC(=O)CCCCCCCCCCCCCCCCC; CCCCCCCCCC
    CCCCCCCC(=O)OC[CH](C)OC(=O)CCCCCCCCCCCCC
    CCCC    		 [(2S)-2-octadecanoyloxypropyl] octadecanoate
    18802
    EL7    		 1 C43 H76 N2 O10 InChI=1S/C43H76N2O10/c1-2
    -3-4-5-6-7-8-9-10-11-12-1
    3-14-21-28-38(49)45-34(32
    -54-43-42(53)41(52)40(51)
    36(31-46)55-43)39(50)35(4
    7)27-23-29-37(48)44-30-22
    -16-15-18-24-33-25-19-17-
    20-26-33/h17,19-20,25-26,
    34-36,39-43,46-47,50-53H,
    2-16,18,21-24,27-32H2,1H3
    ,(H,44,48)(H,45,49)/t34-,
    35+,36+,39-,40-,41-,42+,4
    3-/m0/s1;
    RQEJSGOMFNKTNZ-WFRYLEPNSA-N    		 OC2C(C(OC(OCC(NC(CCCCCCCCCCCCCCCC)=O)C(O
    )C(O)CCCC(NCCCCCCc1ccccc1)=O)C2O)CO)O; C
    CCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO
    )O)O)O)C(C(CCCC(=O)NCCCCCCc2ccccc2)O)O;
    CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C
    @@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H
    ]([C@@H](CCCC(=O)NCCCCCCc2ccccc2)O)O; CC
    CCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H
    ](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@
    H](O)CCCC(=O)NCCCCCCc2ccccc2; CCCCCCCCCC
    CCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)
    [CH](O)[CH]1O)[CH](O)[CH](O)CCCC(=O)NCCC
    CCCc2ccccc2    		 N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]heptadecanamide (non-preferred name);
    aGSA[16,6P]
    18803
    EL8
    CHEMBL4242292    		 3 C18 H20 F3 N3 O5 InChI=1S/C18H20F3N3O5/c1-
    10(4-2-3-5-13(25)24-28)22
    -14-15(17(27)16(14)26)23-
    11-6-8-12(9-7-11)29-18(19
    ,20)21/h6-10,22-23,28H,2-
    5H2,1H3,(H,24,25)/t10-/m1
    /s1;
    WFKNHSZTAURQLQ-SNVBAGLBSA-N    		 C[CH](CCCCC(=O)NO)NC1=C(Nc2ccc(OC(F)(F)F
    )cc2)C(=O)C1=O; C[C@H](CCCCC(=O)NO)NC1=C
    (C(=O)C1=O)Nc2ccc(cc2)OC(F)(F)F; CC(CCCC
    C(=O)NO)NC1=C(C(=O)C1=O)Nc2ccc(cc2)OC(F)
    (F)F; C[C@H](CCCCC(=O)NO)NC1=C(Nc2ccc(OC
    (F)(F)F)cc2)C(=O)C1=O    		 (6~{R})-6-[[3,4-bis(oxidanylidene)-2-[[4-(trifluoromethyloxy)phenyl]amino]cyclobuten-1-yl]amino]-~{N}-oxidanyl-heptanamide
    18804
    EL9    		 0 C20 H15 F2 N4 Pt InChI=1S/C11H6F2N.C9H10N3
    .Pt/c12-8-4-5-9(10(13)7-8
    )11-3-1-2-6-14-11;1-11-6-
    7-12(8-11)9-4-2-3-5-10-9;
    /h1-4,6-7H;2-8H,1H3;;
    MSOPGFNQFJYXDN-UHFFFAOYSA-N    		 CN1C=CN2[C]1[Pt]3(c4cc(cc(c4C5=[N]3C=CC=
    C5)F)F)[N]6=C2C=CC=C6; CN1CN(C=C1)c2cccc
    n2.Fc3cc(F)c(c([Pt])c3)c4ccccn4    		 cyclometalated-carbene platinum(II) complex
    18805
    ELA
    CHEMBL460657
    DB04224
    ZINC000008217338    		 25 C18 H34 O2 InChI=1S/C18H34O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18(19)20/h9-10
    H,2-8,11-17H2,1H3,(H,19,2
    0)/b10-9+;
    ZQPPMHVWECSIRJ-MDZDMXLPSA-N    		 CCCCCCCCC=CCCCCCCCC(O)=O; O=C(O)CCCCCCC/
    C=C/CCCCCCCC; CCCCCCCC\C=C\CCCCCCCC(=O)O
    ; CCCCCCCC/C=C/CCCCCCCC(O)=O; CCCCCCCCC=
    CCCCCCCCC(=O)O    		 9-OCTADECENOIC ACID
    18806
    ELB    		 3 C19 H20 I N5 O2 InChI=1S/C19H20IN5O2/c20-
    12-4-6-13(7-5-12)22-18(26
    )24-10-8-14(9-11-24)25-16
    -3-1-2-15(21)17(16)23-19(
    25)27/h1-7,14H,8-11,21H2,
    (H,22,26)(H,23,27);
    MCANHWLZFZFTAQ-UHFFFAOYSA-N    		 Nc1cccc2N(C3CCN(CC3)C(=O)Nc4ccc(I)cc4)C(
    =O)Nc12; c1cc(c2c(c1)N(C(=O)N2)C3CCN(CC3
    )C(=O)Nc4ccc(cc4)I)N    		 4-(4-azanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-carboxamide;
    TH5675
    18807
    ELD    		 4 C18 H35 N O InChI=1S/C18H35NO/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18(19)20/h9-10
    H,2-8,11-17H2,1H3,(H2,19,
    20);
    FATBGEAMYMYZAF-UHFFFAOYSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)N; CCCCCCCC\C=C/C
    CCCCCCC(N)=O; CCCCCCCCC=CCCCCCCCC(N)=O;
    O=C(N)CCCCCCC\C=C/CCCCCCCC    		 (9E)-OCTADEC-9-ENAMIDE;
    ELAIDOYLAMIDE
    18808
    ELE
    CHEMBL1162150    		 3 C6 H11 O9 P InChI=1S/C6H11O9P/c7-3(1-
    4(8)6(10)11)5(9)2-15-16(1
    2,13)14/h3,5,7,9H,1-2H2,(
    H,10,11)(H2,12,13,14)/t3-
    ,5+/m0/s1;
    OVPRPPOVAXRCED-WVZVXSGGSA-N    		 O[C@H](CO[P](O)(O)=O)[C@@H](O)CC(=O)C(O)
    =O; C([C@@H]([C@@H](COP(=O)(O)O)O)O)C(=O
    )C(=O)O; C(C(C(COP(=O)(O)O)O)O)C(=O)C(=O
    )O; O[CH](CO[P](O)(O)=O)[CH](O)CC(=O)C(O
    )=O    		 2-keto 3 deoxy 6 phospho gluconate
    18809
    ELF    		 0 C8 H14 N2 O2 InChI=1S/C8H14N2O2/c9-7(5
    -11)4-6-2-1-3-10-8(6)12/h
    5-7H,1-4,9H2,(H,10,12)/t6
    -,7-/m0/s1;
    KTJNEPKTWSUXNN-BQBZGAKWSA-N    		 C1CC(C(=O)NC1)CC(C=O)N; C1C[C@H](C(=O)NC
    1)C[C@@H](C=O)N; N[C@@H](C[C@@H]1CCCNC1=
    O)C=O; N[CH](C[CH]1CCCNC1=O)C=O    		 (2S)-2-azanyl-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propanal
    18810
    ELG    		 1 C33 H56 N2 O10 InChI=1S/C33H56N2O10/c1-3
    -5-7-8-10-17-28(39)35-24(
    21-44-33-32(43)31(42)30(4
    1)26(20-36)45-33)29(40)25
    (37)16-12-18-27(38)34-23-
    15-11-14-22(19-23)13-9-6-
    4-2/h11,14-15,19,24-26,29
    -33,36-37,40-43H,3-10,12-
    13,16-18,20-21H2,1-2H3,(H
    ,34,38)(H,35,39)/t24-,25+
    ,26+,29-,30-,31-,32+,33-/
    m0/s1;
    MWUBFYCHOMPQMN-CQFDOILESA-N    		 CCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O
    )[CH](O)[CH]1O)[CH](O)[CH](O)CCCC(=O)Nc2
    cccc(CCCCC)c2; N(C(CCCCCCC)=O)C(COC1C(C(
    C(C(O1)CO)O)O)O)C(O)C(O)CCCC(=O)Nc2cccc(
    c2)CCCCC; CCCCCCCC(=O)N[C@@H](CO[C@@H]1[
    C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@
    H]([C@@H](CCCC(=O)Nc2cccc(c2)CCCCC)O)O;
    CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C
    @H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CC
    CC(=O)Nc2cccc(CCCCC)c2; CCCCCCCC(=O)NC(C
    OC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)Nc2cc
    cc(c2)CCCCC)O)O    		 (5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(3-pentylphenyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)te trahydro-2H-pyran-2-yl]oxy}octanamide;
    aGSA[8,P5m]
    18811
    ELH
    CHEMBL4288392
    ZINC000037309022    		 2 C14 H9 N O2 S InChI=1S/C14H9NO2S/c16-14
    (17)12-8-18-13(15-12)11-7
    -3-5-9-4-1-2-6-10(9)11/h1
    -8H,(H,16,17);
    AQRUWPVKXHZCKR-UHFFFAOYSA-N    		 OC(=O)c1csc(n1)c2cccc3ccccc23; c1ccc2c(c
    1)cccc2c3nc(cs3)C(=O)O    		 2-naphthalen-1-yl-1,3-thiazole-4-carboxylic acid
    18812
    ELI
    CHEMBL135287
    DB07714
    ZINC000001909560    		 2 C17 H18 O4 InChI=1S/C17H18O4/c1-11-1
    2(7-3-2-4-10-15(18)19)17(
    21)14-9-6-5-8-13(14)16(11
    )20/h5-6,8-9H,2-4,7,10H2,
    1H3,(H,18,19);
    ICGRXHWXPCXIKM-UHFFFAOYSA-N    		 CC1=C(C(=O)c2ccccc2C1=O)CCCCCC(=O)O; CC1
    =C(CCCCCC(O)=O)C(=O)c2ccccc2C1=O; O=C2c1
    c(cccc1)C(=O)C(=C2C)CCCCCC(=O)O    		 6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANOIC ACID
    18813
    ELJ    		 3 C22 H24 Cl N2 Os S InChI=1S/C12H10N2S.C10H14
    .ClH.Os/c15-12(11-8-4-5-9
    -13-11)14-10-6-2-1-3-7-10
    ;1-8(2)10-6-4-9(3)5-7-10;
    ;/h1-9H,(H,14,15);4-8H,1-
    3H3;1H;/q;;;+1/p-1;
    CSBMINAMHOZLQK-UHFFFAOYSA-M    		 CC(C)c1ccc(C)cc1.Cl[Os]|2|S=C(Nc3ccccc3)
    c4ccccn|24; Cl[Os]2S=C(c1ccccn12)Nc3cccc
    c3.c1cc(ccc1C(C)C)C; Cc1ccc(cc1)C(C)C.c1
    ccc(cc1)NC2=[S][Os]([N]3=C2C=CC=C3)Cl    		 chlorido(eta-6-p-cymene)(N-phenyl-2-pyridinecarbothioamide)osmium(II)
    18814
    ELK    		 3 C22 H26 N4 O4 InChI=1S/C22H26N4O4/c1-14
    -7-8-15(13-19(14)30-3)23-
    21(27)25-11-9-16(10-12-25
    )26-17-5-4-6-18(29-2)20(1
    7)24-22(26)28/h4-8,13,16H
    ,9-12H2,1-3H3,(H,23,27)(H
    ,24,28);
    CPZCKKAMAVISMR-UHFFFAOYSA-N    		 COc1cc(NC(=O)N2CCC(CC2)N3C(=O)Nc4c(OC)cc
    cc34)ccc1C; Cc1ccc(cc1OC)NC(=O)N2CCC(CC2
    )N3c4cccc(c4NC3=O)OC    		 ~{N}-(3-methoxy-4-methyl-phenyl)-4-(4-methoxy-2-oxidanylidene-3~{H}-benzimidazol-1-yl)piperidine-1-carboxamide
    18815
    ELL    		 0 C7 H12 N2 O2 InChI=1S/C7H12N2O2/c8-6(4
    -10)3-5-1-2-9-7(5)11/h4-6
    H,1-3,8H2,(H,9,11)/t5-,6-
    /m0/s1;
    SWYZRJLGDPTHSU-WDSKDSINSA-N    		 N[C@@H](C[C@@H]1CCNC1=O)C=O; C1CNC(=O)[C
    @@H]1C[C@@H](C=O)N; C1CNC(=O)C1CC(C=O)N;
    N[CH](C[CH]1CCNC1=O)C=O    		 (2S)-2-azanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propanal
    18816
    ELM    		 3 C38 H66 N2 O10 InChI=1S/C38H66N2O10/c1-2
    -3-4-5-6-7-8-9-16-23-33(4
    4)40-29(27-49-38-37(48)36
    (47)35(46)31(26-41)50-38)
    34(45)30(42)22-18-24-32(4
    3)39-25-17-11-10-13-19-28
    -20-14-12-15-21-28/h12,14
    -15,20-21,29-31,34-38,41-
    42,45-48H,2-11,13,16-19,2
    2-27H2,1H3,(H,39,43)(H,40
    ,44)/t29-,30+,31+,34-,35-
    ,36-,37+,38-/m0/s1;
    IUMALAAYPYPBAP-RYYFEHCXSA-N    		 CCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O
    )O)C(C(CCCC(=O)NCCCCCCc2ccccc2)O)O; CCCC
    CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C
    @H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CC
    CC(=O)NCCCCCCc2ccccc2; CCCCCCCCCCCC(=O)N
    [C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H]
    (O1)CO)O)O)O)[C@@H]([C@@H](CCCC(=O)NCCCC
    CCc2ccccc2)O)O; CCCCCCCCCCCC(=O)N[CH](CO
    [CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](
    O)[CH](O)CCCC(=O)NCCCCCCc2ccccc2; C(CCCC
    CCCCCC)C(NC(C(O)C(O)CCCC(=O)NCCCCCCc1ccc
    cc1)COC2OC(C(C(C2O)O)O)CO)=O    		 N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetra hydro-2H-pyran-2-yl]oxy}octan-2-yl]dodecanamide;
    aGSA[12,6P]
    18817
    ELN
    ZINC000000091625    		 1 C9 H7 Cl N2 O InChI=1S/C9H7ClN2O/c10-7-
    1-3-8(4-2-7)12-9(13)5-6-1
    1/h1-4H,5H2,(H,12,13);
    FLLVVAHFEBGZKD-UHFFFAOYSA-N    		 Clc1ccc(NC(=O)CC#N)cc1; c1cc(ccc1NC(=O)C
    C#N)Cl    		 ~{N}-(4-chlorophenyl)-2-cyano-ethanamide
    18818
    ELO
    CHEMBL3740707    		 9 C54 H88 O18 InChI=1S/C54H88O18/c1-13-
    37-33(9)71-53(63,25-41(37
    )67-45-23-39(55)49(61)35(
    11)65-45)31(7)47(59)29(5)
    51-27(3)19-15-17-22-44(58
    )70-52(28(4)20-16-18-21-4
    3(57)69-51)30(6)48(60)32(
    8)54(64)26-42(38(14-2)34(
    10)72-54)68-46-24-40(56)5
    0(62)36(12)66-46/h15-22,2
    7-42,45-52,55-56,59-64H,1
    3-14,23-26H2,1-12H3/b19-1
    5+,20-16+,21-18+,22-17+/t
    27-,28-,29-,30-,31-,32-,3
    3+,34+,35-,36-,37+,38+,39
    -,40-,41+,42+,45-,46-,47+
    ,48+,49+,50+,51-,52-,53+,
    54+/m0/s1;
    OSERMIPXNLXAPD-MJMYBOKFSA-N    		 CCC1C(OC(CC1OC2CC(C(C(O2)C)O)O)(C(C)C(C(
    C)C3C(C=CC=CC(=O)OC(C(C=CC=CC(=O)O3)C)C(
    C)C(C(C)C4(CC(C(C(O4)C)CC)OC5CC(C(C(O5)C
    )O)O)O)O)C)O)O)C; CC[C@H]1[C@@H](C[C@](O
    [C@@H]1C)(O)[C@H]([C@H](O)[C@@H]([C@H]2O
    C(=O)/C=C/C=C/[C@@H]([C@H](OC(=O)/C=C/C=
    C/[C@@H]2C)[C@H]([C@@H](O)[C@@H]([C@@]3(
    O[C@@H]([C@H]([C@@H](C3)O[C@@H]4O[C@H]([
    C@H]([C@H](C4)O)O)C)CC)C)O)C)C)C)C)C)O[C
    @@H]5O[C@H]([C@H]([C@H](C5)O)O)C; CC[CH]
    1[CH](C)O[C](O)(C[CH]1O[CH]2C[CH](O)[CH]
    (O)[CH](C)O2)[CH](C)[CH](O)[CH](C)[CH]3O
    C(=O)C=CC=C[CH](C)[CH](OC(=O)C=CC=C[CH]3
    C)[CH](C)[CH](O)[CH](C)[C]4(O)C[CH](O[CH
    ]5C[CH](O)[CH](O)[CH](C)O5)[CH](CC)[CH](
    C)O4; CC[C@@H]1[C@@H](C)O[C@](O)(C[C@H]1
    O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)[C@@H
    ](C)[C@H](O)[C@H](C)[C@H]3OC(=O)/C=C/C=C
    /[C@H](C)[C@H](OC(=O)\C=C\C=C\[C@@H]3C)[
    C@@H](C)[C@@H](O)[C@H](C)[C@@]4(O)C[C@@H
    ](O[C@H]5C[C@H](O)[C@H](O)[C@H](C)O5)[C@
    H](CC)[C@@H](C)O4    		 Elaiophylin;
    (3~{E},5~{E},7~{S},8~{S},11~{E},13~{E},15~{S},16~{S})-8,16-bis[(2~{S},3~{R},4~{S})-4-[(2~{R},4~{R},5~{R},6~{R})-5-ethyl-6-methyl-4-[(2~{R},4~{S},5~{S},6~{S})-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-oxan-2-yl]-3-oxidanyl-pentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
    18819
    ELP
    ZINC000038179885    		 1 C16 H20 N2 O8 P2 InChI=1S/C16H20N2O8P2/c1-
    11-15(19)14(12(8-17-11)10
    -26-28(23,24)25)9-18-16(2
    ,27(20,21)22)13-6-4-3-5-7
    -13/h3-9,19H,10H2,1-2H3,(
    H2,20,21,22)(H2,23,24,25)
    /b18-9+/t16-/m1/s1;
    YMGMBGLRDKSMMV-TWIVVOHQSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@](C)(c2ccc
    cc2)[P](O)(O)=O)c1O; Cc1ncc(CO[P](O)(O)=
    O)c(C=N[C](C)(c2ccccc2)[P](O)(O)=O)c1O;
    Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)(c2ccccc
    2)P(=O)(O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)
    C=N[C@@](C)(c2ccccc2)P(=O)(O)O)O; O=P(O)
    (O)OCc2cnc(c(O)c2/C=N/C(c1ccccc1)(C)P(=O
    )(O)O)C    		 (1R)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYLENE)AMINO]-1-PHENYLETHYLPHOSPHONIC ACID
    18820
    ELQ
    CHEMBL1451914
    ZINC000019589796    		 8 C12 H14 F2 N2 O InChI=1S/C12H14F2N2O/c1-1
    5-4-6-16(7-5-15)12(17)9-2
    -3-10(13)11(14)8-9/h2-3,8
    H,4-7H2,1H3;
    ZCPNSVBDWJVJSY-UHFFFAOYSA-N    		 CN1CCN(CC1)C(=O)c2ccc(F)c(F)c2; CN1CCN(C
    C1)C(=O)c2ccc(c(c2)F)F    		 [3,4-bis(fluoranyl)phenyl]-(4-methylpiperazin-1-yl)methanone
    18821
    ELR    		 2 C20 H38 O7 P2 InChI=1S/C20H38O7P2/c1-17
    (2)9-6-10-18(3)11-7-12-19
    (4)13-8-14-20(5)15-16-26-
    29(24,25)27-28(21,22)23/h
    9,11,13,20H,6-8,10,12,14-
    16H2,1-5H3,(H,24,25)(H2,2
    1,22,23)/b18-11+,19-13+/t
    20-/m0/s1;
    SJMIVFIDXGVUHA-UJMPLXFMSA-N    		 CC(CCC=C(C)CCC=C(C)CCC=C(C)C)CCOP(=O)(O)
    OP(=O)(O)O; C[C@H](CCO[P](O)(=O)O[P](O)(
    O)=O)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C; C[C@
    @H](CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP
    (=O)(O)OP(=O)(O)O; C[CH](CCO[P](O)(=O)O[
    P](O)(O)=O)CCC=C(C)CCC=C(C)CCC=C(C)C    		 phosphono [(3~{S},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate
    18822
    ELS    		 3 C51 H92 N2 O10 InChI=1S/C51H92N2O10/c1-3
    -5-7-8-9-10-11-12-13-14-1
    5-16-17-18-19-20-21-22-23
    -24-25-26-28-32-46(57)53-
    42(39-62-51-50(61)49(60)4
    8(59)44(38-54)63-51)47(58
    )43(55)31-29-33-45(56)52-
    41-36-34-40(35-37-41)30-2
    7-6-4-2/h34-37,42-44,47-5
    1,54-55,58-61H,3-33,38-39
    H2,1-2H3,(H,52,56)(H,53,5
    7)/t42-,43+,44+,47-,48-,4
    9-,50+,51-/m0/s1;
    JRFCMCHAAQOEOJ-BULDXWSMSA-N    		 C(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)(COC1C
    (C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)Nc2ccc(CC
    CCC)cc2)O)O; CCCCCCCCCCCCCCCCCCCCCCCCCC(
    =O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[
    CH]1O)[CH](O)[CH](O)CCCC(=O)Nc2ccc(CCCCC
    )cc2; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C
    OC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)Nc2cc
    c(cc2)CCCCC)O)O; CCCCCCCCCCCCCCCCCCCCCCC
    CCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@
    H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCC(
    =O)Nc2ccc(cc2)CCCCC)O)O; CCCCCCCCCCCCCCC
    CCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO
    )[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O
    )CCCC(=O)Nc2ccc(CCCCC)cc2    		 N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(4-pentylphenyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetr ahydro-2H-pyran-2-yl]oxy}octan-2-yl]hexacosanamide;
    aGSA[26,P5p]
    18823
    ELT    		 8 C4 H12 N O3 P InChI=1S/C4H12NO3P/c1-4-8
    -9(6,7)5(2)3/h4H2,1-3H3,(
    H,6,7);
    ZAMDBRIEKCKJBM-UHFFFAOYSA-N    		 CCOP(=O)(N(C)C)O; CCO[P](O)(=O)N(C)C ethoxy-~{N},~{N}-dimethyl-phosphonamidic acid
    18824
    ELU    		 3 C20 H38 O7 P2 InChI=1S/C20H38O7P2/c1-17
    (2)9-6-10-18(3)11-7-12-19
    (4)13-8-14-20(5)15-16-26-
    29(24,25)27-28(21,22)23/h
    9,11,13,20H,6-8,10,12,14-
    16H2,1-5H3,(H,24,25)(H2,2
    1,22,23)/b18-11+,19-13+/t
    20-/m1/s1;
    SJMIVFIDXGVUHA-WKWVIOPWSA-N    		 C[C@H](CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C
    COP(=O)(O)OP(=O)(O)O; CC(CCC=C(C)CCC=C(C
    )CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O; C[CH](
    CCO[P](O)(=O)O[P](O)(O)=O)CCC=C(C)CCC=C(
    C)CCC=C(C)C; C[C@@H](CCO[P](O)(=O)O[P](O
    )(O)=O)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C    		 phosphono [(3~{R},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate
    18825
    ELV
    CHEMBL204656
    DB09101
    ZINC000013682481    		 2 C23 H23 Cl F N O5 InChI=1S/C23H23ClFNO5/c1-
    12(2)19(11-27)26-10-16(23
    (29)30)22(28)15-8-14(20(3
    1-3)9-18(15)26)7-13-5-4-6
    -17(24)21(13)25/h4-6,8-10
    ,12,19,27H,7,11H2,1-3H3,(
    H,29,30)/t19-/m1/s1;
    JUZYLCPPVHEVSV-LJQANCHMSA-N    		 CC(C)[C@@H](CO)N1C=C(C(=O)c2c1cc(c(c2)Cc
    3cccc(c3F)Cl)OC)C(=O)O; CC(C)C(CO)N1C=C(
    C(=O)c2c1cc(c(c2)Cc3cccc(c3F)Cl)OC)C(=O)
    O; COc1cc2N(C=C(C(O)=O)C(=O)c2cc1Cc3cccc
    (Cl)c3F)[C@H](CO)C(C)C; COc1cc2N(C=C(C(O
    )=O)C(=O)c2cc1Cc3cccc(Cl)c3F)[CH](CO)C(C
    )C    		 6-(3-chloro-2-fluorobenzyl)-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;
    Elvitegravir;
    GS9137;
    JTK 303
    18826
    ELW    		 2 C20 H14 F N5 O3 InChI=1S/C20H14FN5O3/c1-2
    5-9-7-20(29,19(25)28)6-4-
    12-5-8-23-16(10-12)26-15-
    3-2-13(21)11-14(15)17(24-
    26)18(22)27/h2-3,5,7-11,2
    9H,1H3,(H2,22,27)/t20-/m0
    /s1;
    ZZMZSZVGWQGKCR-FQEVSTJZSA-N    		 CN1C=C[C@](C1=O)(C#Cc2ccnc(c2)n3c4ccc(cc
    4c(n3)C(=O)N)F)O; CN1C=C[C@@](O)(C#Cc2cc
    nc(c2)n3nc(C(N)=O)c4cc(F)ccc34)C1=O; CN1
    C=C[C](O)(C#Cc2ccnc(c2)n3nc(C(N)=O)c4cc(
    F)ccc34)C1=O; CN1C=CC(C1=O)(C#Cc2ccnc(c2
    )n3c4ccc(cc4c(n3)C(=O)N)F)O    		 5-fluoranyl-1-[4-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrol-3-yl]ethynyl]pyridin-2-yl]indazole-3-carboxamide
    18827
    ELX
    CHEMBL478589
    ZINC000001531391    		 2 C20 H34 O InChI=1S/C20H34O/c1-17(2)
    9-6-10-18(3)11-7-12-19(4)
    13-8-14-20(5)15-16-21/h9,
    11,13,15,21H,6-8,10,12,14
    ,16H2,1-5H3/b18-11+,19-13
    +,20-15+;
    OJISWRZIEWCUBN-QIRCYJPOSA-N    		 CC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C; CC(=C
    CC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)C; C
    C(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO; CC(C)=
    CCCC(/C)=C/CC\C(C)=C\CC\C(C)=C\CO    		 (2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol
    18828
    ELY
    ZINC000066166863    		 0 C10 H22 N2 O2 InChI=1S/C10H22N2O2/c1-3-
    12(4-2)8-6-5-7-9(11)10(13
    )14/h9H,3-8,11H2,1-2H3,(H
    ,13,14)/t9-/m0/s1;
    LBVIZDDNHRTLPY-VIFPVBQESA-N    		 CCN(CC)CCCCC(C(=O)O)N; CCN(CC)CCCC[CH](N
    )C(O)=O; C(=O)(C(N)CCCCN(CC)CC)O; CCN(CC
    )CCCC[C@@H](C(=O)O)N; CCN(CC)CCCC[C@H](N
    )C(O)=O    		 N~6~,N~6~-diethyl-L-lysine;
    (2S)-2-azanyl-6-(diethylamino)hexanoic acid
    18829
    ELZ
    CHEMBL3696708
    ZINC000215763229    		 2 C25 H27 N5 O6 InChI=1S/C25H27N5O6/c1-29
    -9-8-25(34,24(29)33)7-4-1
    5-2-3-18-17(14-15)22-28-1
    9(21(26)31)20(30(22)10-13
    -36-18)23(32)27-16-5-11-3
    5-12-6-16/h2-3,14,16,34H,
    5-6,8-13H2,1H3,(H2,26,31)
    (H,27,32)/t25-/m0/s1;
    ZGTZKIXFBFZCBL-VWLOTQADSA-N    		 CN1CCC(C1=O)(C#Cc2ccc3c(c2)-c4nc(c(n4CCO
    3)C(=O)NC5CCOCC5)C(=O)N)O; CN1CC[C@](C1=
    O)(C#Cc2ccc3c(c2)-c4nc(c(n4CCO3)C(=O)NC5
    CCOCC5)C(=O)N)O; CN1CC[C](O)(C#Cc2ccc3OC
    Cn4c(nc(C(N)=O)c4C(=O)NC5CCOCC5)c3c2)C1=
    O; CN1CC[C@@](O)(C#Cc2ccc3OCCn4c(nc(C(N)
    =O)c4C(=O)NC5CCOCC5)c3c2)C1=O    		 10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-~{N}3-(oxan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide
    18830
    EM0
    CHEMBL5182381    		 1 C16 H16 F N3 O3 S InChI=1S/C16H16FN3O3S/c1-
    10-7-13(4-5-14(10)17)24(2
    2,23)19-12-3-6-15-11(8-12
    )9-20(2)16(21)18-15/h3-8,
    19H,9H2,1-2H3,(H,18,21);
    UQXHNDHWFYISEE-UHFFFAOYSA-N    		 Cc1cc(ccc1F)S(=O)(=O)Nc2ccc3c(c2)CN(C(=O
    )N3)C; Cc1cc(ccc1F)S(=O)(=O)Nc1ccc2NC(=O
    )N(C)Cc2c1; CN1Cc2cc(N[S](=O)(=O)c3ccc(F
    )c(C)c3)ccc2NC1=O    		 4-fluoro-3-methyl-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzene-1-sulfonamide
    18831
    EM1
    CHEMBL1232510
    DB09308
    ZINC000095627834    		 0 C43 H65 F N6 O10 InChI=1S/C43H65FN6O10/c1-
    12-32-43(8)35(50(40(55)60
    -43)19-14-13-18-49-23-30(
    46-47-49)28-16-15-17-29(4
    5)21-28)26(4)33(51)24(2)2
    2-41(6,56-11)37(27(5)36(5
    3)42(7,44)39(54)58-32)59-
    38-34(52)31(48(9)10)20-25
    (3)57-38/h15-17,21,23-27,
    31-32,34-35,37-38,52H,12-
    14,18-20,22,45H2,1-11H3/t
    24-,25-,26+,27+,31+,32-,3
    4-,35-,37-,38+,41-,42+,43
    -/m1/s1;
    IXXFZUPTQVDPPK-ZAWHAJPISA-N    		 CC[CH]1OC(=O)[C](C)(F)C(=O)[CH](C)[CH](O
    [CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[C](C)(C
    [CH](C)C(=O)[CH](C)[CH]3N(CCCCn4cc(nn4)c
    5cccc(N)c5)C(=O)O[C]13C)OC; O=C2OC5(C(OC
    (=O)C(F)(C(=O)C(C(OC1OC(C)CC(N(C)C)C1O)C
    (OC)(C)CC(C(=O)C(C)C5N2CCCCn4nnc(c3cccc(
    N)c3)c4)C)C)C)CC)C; CC[C@@H]1[C@@]2([C@@
    H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]
    (C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]3[C@@H](
    [C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(
    =O)O2)CCCCn4cc(nn4)c5cccc(c5)N)C; CC[C@H
    ]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O
    [C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C
    @@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CC
    CCn4cc(nn4)c5cccc(N)c5)C(=O)O[C@]13C)OC;
    CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1
    )(C)F)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C
    )N(C(=O)O2)CCCCn4cc(nn4)c5cccc(c5)N)C    		 (3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-1-{4-[4-(3-aminophenyl)-1H-1,2,3-triazol-1-yl]butyl}-4-ethyl-7-fluoro-11-methoxy-3a ,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxotetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside;
    CEM-101
    18832
    EM2    		 2 C9 H8 N O6 P InChI=1S/C9H8NO6P/c1-2-8-
    9(12)7(4-11)6(3-10-8)5-16
    -17(13,14)15/h1,3-4,12H,5
    H2,(H2,13,14,15);
    OAIRLJMOEFCXML-UHFFFAOYSA-N    		 Oc1c(C=O)c(CO[P](O)(O)=O)cnc1C#C; C#Cc1c
    (c(c(cn1)COP(=O)(O)O)C=O)O    		 (6-ethynyl-4-methanoyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate
    18833
    EM4    		 5 C52 H94 N2 O10 InChI=1S/C52H94N2O10/c1-2
    -3-4-5-6-7-8-9-10-11-12-1
    3-14-15-16-17-18-19-20-21
    -22-23-30-37-47(58)54-43(
    41-63-52-51(62)50(61)49(6
    0)45(40-55)64-52)48(59)44
    (56)36-32-38-46(57)53-39-
    31-25-24-27-33-42-34-28-2
    6-29-35-42/h26,28-29,34-3
    5,43-45,48-52,55-56,59-62
    H,2-25,27,30-33,36-41H2,1
    H3,(H,53,57)(H,54,58)/t43
    -,44+,45+,48-,49-,50-,51+
    ,52-/m0/s1;
    CDZMLEFFZGLIAZ-PWIBDSRESA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C
    (C(C(O1)CO)O)O)O)C(C(CCCC(=O)NCCCCCCc2cc
    ccc2)O)O; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)
    N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H
    ](O1)CO)O)O)O)[C@@H]([C@@H](CCCC(=O)NCCC
    CCCc2ccccc2)O)O; CCCCCCCCCCCCCCCCCCCCCCC
    CCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O
    )[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O
    )NCCCCCCc2ccccc2; CCCCCCCCCCCCCCCCCCCCCC
    CCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH
    ](O)[CH]1O)[CH](O)[CH](O)CCCC(=O)NCCCCCC
    c2ccccc2; C(C(NC(C(O)C(O)CCCC(=O)NCCCCCC
    c1ccccc1)COC2OC(CO)C(O)C(O)C2O)=O)CCCCCC
    CCCCCCCCCCCCCCCCCC    		 N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]hexacosanamide;
    aGSA[26,6P]
    18834
    EM5
    CHEMBL4176828    		 4 C15 H22 Cl N3 O4 S InChI=1S/C15H22ClN3O4S/c1
    6-12-9-13(19-10-4-2-1-3-5
    -10)11(15(21)18-6-7-20)8-
    14(12)24(17,22)23/h8-10,1
    9-20H,1-7H2,(H,18,21)(H2,
    17,22,23);
    MDLHQNNKYAWRKZ-UHFFFAOYSA-N    		 c1c(c(cc(c1S(=O)(=O)N)Cl)NC2CCCCC2)C(=O)
    NCCO; N[S](=O)(=O)c1cc(C(=O)NCCO)c(NC2CC
    CCC2)cc1Cl    		 4-chloranyl-2-(cyclohexylamino)-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide
    18835
    EM6    		 1 C10 H10 N4 O InChI=1S/C10H10N4O/c1-3-8
    -6(2)13-9-7(4-11)5-12-14(
    9)10(8)15/h5,12H,3H2,1-2H
    3;
    PJIRQIUNBLUWJK-UHFFFAOYSA-N    		 CCC1=C(N=C2C(=CNN2C1=O)C#N)C; CCC1=C(C)N
    =C2N(NC=C2C#N)C1=O    		 6-ethyl-5-methyl-7-oxidanylidene-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
    18836
    EM7
    CHEMBL2152125
    ZINC000038602583    		 1 C13 H12 N8 O InChI=1S/C13H12N8O/c1-15-
    13(22)10-11(14)16-6-9(17-
    10)7-3-2-4-8(5-7)12-18-20
    -21-19-12/h2-6H,1H3,(H2,1
    4,16)(H,15,22)(H,18,19,20
    ,21);
    PLUDSXLHMVRUKP-UHFFFAOYSA-N    		 O=C(NC)c3nc(c1cccc(c1)c2nnnn2)cnc3N; CNC
    (=O)c1c(ncc(n1)c2cccc(c2)c3[nH]nnn3)N; C
    NC(=O)c1nc(cnc1N)c2cccc(c2)c3[nH]nnn3    		 3-AMINO-N-METHYL-6-[3-(1H-TETRAZOL-5-YL)PHENYL]PYRAZINE-2-CARBOXAMIDE
    18837
    EM8
    CHEMBL4207266    		 3 C20 H17 F3 N2 O4 InChI=1S/C20H17F3N2O4/c1-
    11(7-18(26)27)12-3-2-4-14
    (8-12)25-16-10-15(29-20(2
    1,22)23)6-5-13(16)9-17(25
    )19(24)28/h2-6,8-11H,7H2,
    1H3,(H2,24,28)(H,26,27)/t
    11-/m1/s1;
    OSJXLDOVNXZNHD-LLVKDONJSA-N    		 C[C@H](CC(=O)O)c1cccc(c1)n2c3cc(ccc3cc2C
    (=O)N)OC(F)(F)F; C[C@H](CC(O)=O)c1cccc(c
    1)n2c(cc3ccc(OC(F)(F)F)cc23)C(N)=O; C[CH
    ](CC(O)=O)c1cccc(c1)n2c(cc3ccc(OC(F)(F)F
    )cc23)C(N)=O; CC(CC(=O)O)c1cccc(c1)n2c3c
    c(ccc3cc2C(=O)N)OC(F)(F)F    		 (3~{R})-3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]butanoic acid
    18838
    EM9
    CHEMBL272049
    ZINC000003926592    		 1 C34 H54 Cl N O3 InChI=1S/C34H54ClNO3/c1-4
    -5-20-36(3)31(38)15-13-11
    -9-7-6-8-10-12-14-24-21-2
    5-22-26(37)16-17-27(25)28
    -18-19-34(2)29(32(24)28)2
    3-30(35)33(34)39/h16-17,2
    2,24,28-30,32-33,37,39H,4
    -15,18-21,23H2,1-3H3/t24-
    ,28-,29+,30-,32-,33+,34+/
    m1/s1;
    FQJIZXBCOKNLMR-FTAPQOLWSA-N    		 CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)cc
    c2[C@H]3CC[C@]4(C)[C@@H](O)[C@H](Cl)C[C@
    H]4[C@H]13; CCCCN(C)C(=O)CCCCCCCCCC[C@@H
    ]1Cc2cc(ccc2[C@@H]3[C@@H]1[C@@H]4C[C@H](
    [C@@H]([C@]4(CC3)C)O)Cl)O; C(CCCCCCCCCC(
    N(CCCC)C)=O)C1C3C(c2c(C1)cc(cc2)O)CCC4(C
    (O)C(Cl)CC34)C; CCCCN(C)C(=O)CCCCCCCCCCC
    1Cc2cc(ccc2C3C1C4CC(C(C4(CC3)C)O)Cl)O; C
    CCCN(C)C(=O)CCCCCCCCCC[CH]1Cc2cc(O)ccc2[
    CH]3CC[C]4(C)[CH](O)[CH](Cl)C[CH]4[CH]13    		 N-butyl-11-[(7alpha,9beta,13alpha,14beta,16alpha,17alpha)-16-chloro-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-N-methylundecanamide
    18839
    EMA
    CHEMBL1162433    		 4 C8 H14 N5 O10 P3 InChI=1S/C8H14N5O10P3/c9-
    7-6-8(11-3-10-7)13(4-12-6
    )1-2-21-5-24(14,15)22-26(
    19,20)23-25(16,17)18/h3-4
    H,1-2,5H2,(H,14,15)(H,19,
    20)(H2,9,10,11)(H2,16,17,
    18);
    MELHEUHXJKQZNC-UHFFFAOYSA-N    		 Nc1ncnc2n(CCOC[P](O)(=O)O[P](O)(=O)O[P](
    O)(O)=O)cnc12; c1nc(c2c(n1)n(cn2)CCOCP(=
    O)(O)OP(=O)(O)OP(=O)(O)O)N; Nc1ncnc2n(CC
    OC[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)
    cnc12; c1nc(c2c(n1)n(cn2)CCOC[P@](=O)(O)
    O[P@](=O)(O)OP(=O)(O)O)N    		 (ADENIN-9-YL-ETHOXYMETHYL)-HYDROXYPHOSPHINYL-DIPHOSPHATE;
    9-(2-PHOSPHONYLMETHOXYETHYL)ADENINE DIPHOSPHATE
    18840
    EMB
    CHEMBL1232511
    DB02856
    ZINC000001648261    		 0 C4 H9 N O2 InChI=1S/C4H9NO2/c1-3-7-4
    (6)5-2/h3H2,1-2H3,(H,5,6);
    SURZCVYFPAXNGN-UHFFFAOYSA-N    		 CCOC(=O)NC; O=C(OCC)NC METHYL-CARBAMIC ACID ETHYL ESTER
    18841
    EMC    		 0 C2 H5 Hg InChI=1S/C2H5.Hg/c1-2;/h1
    H2,2H3;/q;+1;
    MJOUBOKSWBMNGQ-UHFFFAOYSA-N    		 [Hg+]CC; CC[Hg+] ETHYL MERCURY ION
    18842
    EMD
    DB03944    		 1 C22 H23 N3 O4 S InChI=1S/C22H23N3O4S/c1-1
    3-20(23-24-22(27)30-13)15
    -6-8-17-14(11-15)5-4-10-2
    5(17)21(26)16-7-9-18(28-2
    )19(12-16)29-3/h6-9,11-13
    H,4-5,10H2,1-3H3,(H,24,27
    )/t13-/m1/s1;
    IZLRMTJLQCLMKF-CYBMUJFWSA-N    		 CC1C(=NNC(=O)S1)c2ccc3c(c2)CCCN3C(=O)c4c
    cc(c(c4)OC)OC; COc1ccc(cc1OC)C(=O)N2CCCc
    3cc(ccc23)C4=NNC(=O)S[CH]4C; COc1ccc(cc1
    OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)S[C@@H
    ]4C; O=C1SC(C(=NN1)c2cc4c(cc2)N(C(=O)c3c
    cc(OC)c(OC)c3)CCC4)C; C[C@@H]1C(=NNC(=O)
    S1)c2ccc3c(c2)CCCN3C(=O)c4ccc(c(c4)OC)OC    		 5-[1-(3,4-DIMETHOXY-BENZOYL)-1,2,3,4-TETRAHYDRO-QUINOLIN-6-YL]-6-METHYL-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-ONE
    18843
    EME
    ZINC000000895472    		 0 C6 H11 N O4 InChI=1S/C6H11NO4/c1-7-4(
    6(10)11)2-3-5(8)9/h4,7H,2
    -3H2,1H3,(H,8,9)(H,10,11)
    /t4-/m0/s1;
    XLBVNMSMFQMKEY-BYPYZUCNSA-N    		 CN[CH](CCC(O)=O)C(O)=O; CN[C@@H](CCC(=O)
    O)C(=O)O; CN[C@@H](CCC(O)=O)C(O)=O; CNC(
    CCC(=O)O)C(=O)O; O=C(O)C(NC)CCC(=O)O    		 N-methyl-L-glutamic acid
    18844
    EMF
    ZINC000016052485    		 4 C13 H16 O4 InChI=1S/C13H16O4/c1-3-17
    -13(15)10-7-9(10)8-4-5-11
    (14)12(6-8)16-2/h4-6,9-10
    ,14H,3,7H2,1-2H3/t9-,10+/
    m1/s1;
    QZLUEKVALMNAEZ-ZJUUUORDSA-N    		 CCOC(=O)C1CC1c2ccc(c(c2)OC)O; CCOC(=O)[C
    H]1C[CH]1c2ccc(O)c(OC)c2; CCOC(=O)[C@H]1
    C[C@@H]1c2ccc(O)c(OC)c2; CCOC(=O)[C@H]1C
    [C@@H]1c2ccc(c(c2)OC)O; O=C(OCC)C2CC2c1c
    cc(O)c(OC)c1    		 ethyl (1S,2S)-2-(4-hydroxy-3-methoxyphenyl)cyclopropanecarboxylate
    18845
    EMG    		 3 C46 H82 N2 O10 InChI=1S/C46H82N2O10/c1-2
    -3-4-5-6-7-8-9-10-11-12-1
    3-14-15-16-17-24-31-41(52
    )48-37(35-57-46-45(56)44(
    55)43(54)39(34-49)58-46)4
    2(53)38(50)30-26-32-40(51
    )47-33-25-19-18-21-27-36-
    28-22-20-23-29-36/h20,22-
    23,28-29,37-39,42-46,49-5
    0,53-56H,2-19,21,24-27,30
    -35H2,1H3,(H,47,51)(H,48,
    52)/t37-,38+,39+,42-,43-,
    44-,45+,46-/m0/s1;
    XSVXHEMLPLUNSG-DOWKDNTMSA-N    		 O=C(CCCCCCCCCCCCCCCCCCC)NC(COC1C(C(C(C(O
    1)CO)O)O)O)C(O)C(O)CCCC(=O)NCCCCCCc2cccc
    c2; CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C
    (C(O1)CO)O)O)O)C(C(CCCC(=O)NCCCCCCc2cccc
    c2)O)O; CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](
    CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)
    O)O)O)[C@@H]([C@@H](CCCC(=O)NCCCCCCc2ccc
    cc2)O)O; CCCCCCCCCCCCCCCCCCCC(=O)N[CH](C
    O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH]
    (O)[CH](O)CCCC(=O)NCCCCCCc2ccccc2; CCCCC
    CCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H
    ](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@
    H](O)CCCC(=O)NCCCCCCc2ccccc2    		 N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]icosanamide;
    aGSA[20,6P]
    18846
    EMH
    CHEMBL1738797
    DB11363
    ZINC000066166864    		 2 C30 H34 N4 O2 InChI=1S/C30H34N4O2/c1-4-
    20-16-23-24(17-26(20)34-9
    -7-21(8-10-34)33-11-13-36
    -14-12-33)30(2,3)29-27(28
    (23)35)22-6-5-19(18-31)15
    -25(22)32-29/h5-6,15-17,2
    1,32H,4,7-14H2,1-3H3;
    KDGFLJKFZUIJMX-UHFFFAOYSA-N    		 CCc1cc2c(cc1N3CCC(CC3)N4CCOCC4)C(c5c(c6c
    cc(cc6[nH]5)C#N)C2=O)(C)C; CCc1cc2C(=O)c
    3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N5CCC(
    CC5)N6CCOCC6; N#Cc1cc2c(cc1)c4c(n2)C(c3c
    c(c(cc3C4=O)CC)N6CCC(N5CCOCC5)CC6)(C)C    		 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
    18847
    EMI    		 1 C23 H25 N5 O4 S InChI=1S/C23H25N5O4S/c24-
    20-3-1-2-4-21(20)28-23(30
    )17-7-9-18(10-8-17)27-15-
    22(29)26-14-13-16-5-11-19
    (12-6-16)33(25,31)32/h1-1
    2,27H,13-15,24H2,(H,26,29
    )(H,28,30)(H2,25,31,32);
    VOKNEPVEMFWVKJ-UHFFFAOYSA-N    		 c1ccc(c(c1)N)NC(=O)c2ccc(cc2)NCC(=O)NCCc
    3ccc(cc3)S(=O)(=O)N; Nc1ccccc1NC(=O)c2cc
    c(NCC(=O)NCCc3ccc(cc3)[S](N)(=O)=O)cc2    		 N-(2-aminophenyl)-4-((2-oxo-2-((4-sulfamoylphenethyl)amino)ethyl)amino)benzamide
    18848
    EMJ
    CHEMBL221137
    ZINC000001531764    		 1 C17 H26 O4 InChI=1S/C17H26O4/c1-2-3-
    4-5-6-7-8-9-10-11-13-16(2
    0)14(18)12-15(19)17(13)21
    /h12,18,21H,2-11H2,1H3;
    IRSFLDGTOHBADP-UHFFFAOYSA-N    		 CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O; CCCCC
    CCCCCCC1=C(C(=O)C=C(C1=O)O)O; O=C1C=C(O)
    C(=O)C(=C1O)CCCCCCCCCCC    		 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione
    18849
    EMK    		 0 C52 H88 F N5 O15 S InChI=1S/C52H88FN5O15S/c1
    -15-40-52(10,65)45(61)33(
    6)57(12)27-29(2)24-50(8,6
    4)47(31(4)44(32(5)48(63)7
    1-40)72-41-25-51(9,68-13)
    46(62)34(7)70-41)73-49-43
    (60)38(23-30(3)69-49)56(1
    1)22-16-17-36-28-58(55-54
    -36)39(26-53)42(59)35-18-
    20-37(21-19-35)74(14,66)6
    7/h18-21,28-34,38-47,49,5
    9-62,64-65H,15-17,22-27H2
    ,1-14H3/t29-,30-,31+,32-,
    33-,34+,38+,39-,40-,41+,4
    2-,43-,44+,45-,46+,47-,49
    +,50-,51-,52-/m1/s1;
    YWHOXJJBJDOIMO-BOBSHVDTSA-N    		 CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2C
    C(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)
    CCCc4cn(nn4)C(CF)C(c5ccc(cc5)S(=O)(=O)C)
    O)O)(C)O)C)C)C)O)(C)O; CC[C@@H]1[C@@]([C
    @@H]([C@H]([N@](C[C@@H](C[C@@]([C@@H]([C
    @H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]
    ([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@
    H]([C@H](C[C@H](O3)C)[N@](C)CCCc4cn(nn4)
    [C@H](CF)[C@@H](c5ccc(cc5)S(=O)(=O)C)O)O
    )(C)O)C)C)C)O)(C)O; CC[C@H]1OC(=O)[C@H](
    C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C
    @H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C
    )C[C@@H]([C@H]3O)N(C)CCCc4cn(nn4)[C@H](C
    F)[C@H](O)c5ccc(cc5)[S](C)(=O)=O)[C@](C)
    (O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1
    (C)O; CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C
    ](C)(OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[C
    H]3O[CH](C)C[CH]([CH]3O)N(C)CCCc4cn(nn4)
    [CH](CF)[CH](O)c5ccc(cc5)[S](C)(=O)=O)[C
    ](C)(O)C[CH](C)CN(C)[CH](C)[CH](O)[C]1(C
    )O; O=S(=O)(c1ccc(cc1)C(O)C(n2nnc(c2)CCC
    N(C)C3C(O)C(OC(C)C3)OC5C(C(OC4OC(C(O)C(O
    C)(C4)C)C)C(C(=O)OC(CC)C(O)(C)C(O)C(N(C)
    CC(C)CC5(O)C)C)C)C)CF)C    		 (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-[(3,4,6-trideoxy-3-{[3-(1-{(1S,2R)-1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl}-1H-1,2,3-triazol-4-yl)propyl](methyl)amino}-beta-D-xylo-hexopyranosyl)oxy]-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside
    18850
    EML
    CHEMBL1232515
    ZINC000058660958    		 1 C20 H26 N8 O S InChI=1S/C20H26N8OS/c1-5-
    27(20(3,4)12-29)11-15-6-1
    7(30-26-15)25-18-19-21-9-
    16(14-7-22-23-8-14)28(19)
    10-13(2)24-18/h6-10,29H,5
    ,11-12H2,1-4H3,(H,22,23)(
    H,24,25);
    RHGZQGXELRMGES-UHFFFAOYSA-N    		 CC[N@](Cc1cc(sn1)Nc2c3ncc(n3cc(n2)C)c4c[
    nH]nc4)C(C)(C)CO; CCN(Cc1cc(sn1)Nc2c3ncc
    (n3cc(n2)C)c4c[nH]nc4)C(C)(C)CO; n1ncc(c
    1)c2cnc3n2cc(nc3Nc4snc(c4)CN(CC)C(C)(C)C
    O)C; CCN(Cc1cc(Nc2nc(C)cn3c(cnc23)c4c[nH
    ]nc4)sn1)C(C)(C)CO    		 2-{ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}isothiazol-3-yl)methyl]amino}-2-methylpropan-1-ol;
    SCH 1473759
    18851
    EMM
    ZINC000004633182    		 1 C4 H7 N O2 InChI=1S/C4H7NO2/c1-3-5(2
    )4(6)7/h3H,1H2,2H3,(H,6,7
    );
    RIKKDQCPYLBOND-UHFFFAOYSA-N    		 CN(C=C)C(O)=O; O=C(O)N(\C=C)C; CN(C=C)C(
    =O)O    		 [METHYL(VINYL)AMINO]METHANOL;
    N,N-ETHYLMETHYLCARBAMATE
    18852
    EMN
    ZINC000058632447    		 1 C10 H23 N O3 InChI=1S/C10H23NO3/c1-9(6
    -13-5-4-12-3)7-14-8-10(2)
    11/h9-10H,4-8,11H2,1-3H3/
    t9-,10+/m1/s1;
    ZLTQYKCRSAAZMB-ZJUUUORDSA-N    		 C[C@H](COCCOC)COC[C@H](C)N; COCCOC[CH](C
    )COC[CH](C)N; COCCOC[C@@H](C)COC[C@H](C)
    N; CC(COCCOC)COCC(C)N    		 (2S)-1-{[(2S)-3-(2-methoxyethoxy)-2-methylpropyl]oxy}propan-2-amine
    18853
    EMO
    CHEMBL289277
    DB07715
    ZINC000003824868    		 29 C15 H10 O5 InChI=1S/C15H10O5/c1-6-2-
    8-12(10(17)3-6)15(20)13-9
    (14(8)19)4-7(16)5-11(13)1
    8/h2-5,16-18H,1H3;
    RHMXXJGYXNZAPX-UHFFFAOYSA-N    		 Cc1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)O)C2=O;
    O=C2c1c(O)cc(cc1C(=O)c3c2c(O)cc(O)c3)C;
    Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1    		 3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE;
    EMODIN
    18854
    EMP
    ZINC000006424827    		 0 C8 H17 N O3 InChI=1S/C8H17NO3/c1-3-9-
    6-5-12-8(10)4-7(6)11-2/h6
    -10H,3-5H2,1-2H3/t6-,7-,8
    +/m0/s1;
    OSWHMLHEYCWQRU-BIIVOSGPSA-N    		 CCN[CH]1CO[CH](O)C[CH]1OC; CCNC1COC(CC1O
    C)O; CCN[C@H]1CO[C@H](C[C@@H]1OC)O; O(C)
    C1C(NCC)COC(O)C1; CCN[C@H]1CO[C@@H](O)C[
    C@@H]1OC    		 2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranose;
    2,4-DIDEOXY-4-(ETHYLAMINO)-3-O-METHYL ALPHA-L-THREO-PENTOPYRANOSIDE;
    2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentose;
    2,4-dideoxy-4-(ethylamino)-3-O-methyl-L-threo-pentose;
    2,4-dideoxy-4-(ethylamino)-3-O-methyl-threo-pentose
    18855
    EMQ
    CHEMBL1077204
    ZINC000044460257    		 2 C25 H31 F3 N4 O2 InChI=1S/C25H31F3N4O2/c1-
    32(2)13-12-29-24(33)30-15
    -18-9-10-19-22(16-6-4-3-5
    -7-16)31-21-11-8-17(25(26
    ,27)28)14-20(21)23(19)34-
    18/h3-8,11,14,18-19,22-23
    ,31H,9-10,12-13,15H2,1-2H
    3,(H2,29,30,33)/t18-,19+,
    22+,23+/m1/s1;
    MARIUIDCPUZLKZ-FUKQBSRTSA-N    		 CN(C)CCNC(=O)NC[C@H]1CC[C@H]2[C@@H](Nc3c
    cc(cc3[C@H]2O1)C(F)(F)F)c4ccccc4; CN(C)C
    CNC(=O)NCC1CCC2C(Nc3ccc(cc3C2O1)C(F)(F)F
    )c4ccccc4; CN(C)CCNC(=O)NC[CH]1CC[CH]2[C
    H](Nc3ccc(cc3[CH]2O1)C(F)(F)F)c4ccccc4    		 1-[2-(dimethylamino)ethyl]-3-{[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl}urea
    18856
    EMR
    CHEMBL214205
    DB03096
    ZINC000019230134    		 6 C6 H14 N2 O InChI=1S/C6H14N2O/c7-1-2-
    8-3-5-9-6-4-8/h1-7H2;
    RWIVICVCHVMHMU-UHFFFAOYSA-N    		 O1CCN(CCN)CC1; NCCN1CCOCC1; C1COCCN1CCN N-AMINOETHYLMORPHOLINE
    18857
    EMS    		 4 C14 H20 N5 O7 P InChI=1S/C14H20N5O7P/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/h2-3
    ,5-6,18,20H,4,7H2,1H3,(H,
    21,22)(H4,15,16,17)(H2,23
    ,24,25)/b3-2+,10-6-,19-11
    +;
    DYVCEYAQAUKHHQ-PUVXEYBGSA-N    		 CC1=C(O)\C(=C/N=C(\C=C\CNC(N)=N)C(O)=O)C
    (=CN1)CO[P](O)(O)=O; [H]/N=C(\N)/NC\C=C\
    C(=N/C=C\1/C(=CNC(=C1O)C)COP(=O)(O)O)\C(
    =O)O; CC1=C(O)C(=CN=C(C=CCNC(N)=N)C(O)=O
    )C(=CN1)CO[P](O)(O)=O; CC1=C(C(=CN=C(C=C
    CNC(=N)N)C(=O)O)C(=CN1)COP(=O)(O)O)O; C=
    1(NC=C(C(\C=1O)=C\N=C(/C=C/CN\C(=N)N)C(O
    )=O)COP(O)(O)=O)C    		 (2E,3E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pent-3-enoic acid
    18858
    EMT
    DB02731    		 15 C9 H10 Hg O2 S InChI=1S/C7H6O2S.C2H5.Hg/
    c8-7(9)5-3-1-2-4-6(5)10;1
    -2;/h1-4,10H,(H,8,9);1H2,
    2H3;/q;;+1/p-1;
    HXQVQGWHFRNKMS-UHFFFAOYSA-M    		 O=C(O)c1ccccc1S[Hg]CC; CC[Hg]Sc1ccccc1C(
    O)=O; CC[Hg]Sc1ccccc1C(=O)O    		 2-(ETHYLMERCURI-THIO)-BENZOIC ACID
    18859
    EMU
    CHEMBL228862
    ZINC000000043479    		 9 C12 H11 N5 InChI=1S/C12H11N5/c1-2-4-
    9(5-3-1)6-13-11-10-12(15-
    7-14-10)17-8-16-11/h1-5,7
    -8H,6H2,(H2,13,14,15,16,1
    7);
    NWBJYWHLCVSVIJ-UHFFFAOYSA-N    		 c1ccc(cc1)CNc2c3c([nH]cn3)ncn2; C(Nc1ncn
    c2[nH]cnc12)c3ccccc3; n2c1c(ncn1)c(nc2)N
    Cc3ccccc3    		 N-BENZYL-9H-PURIN-6-AMINE;
    BENZYLAMINOPURINE
    18860
    EMV
    CHEMBL27885
    ZINC000002003883    		 2 C27 H31 N O S2 InChI=1S/C27H31NOS2/c1-5-
    28(14-8-6-7-13-27(2,3)4)1
    8-22-10-9-11-25(16-22)29-
    19-26-17-24(21-31-26)23-1
    2-15-30-20-23/h6,8-12,15-
    17,20-21H,5,14,18-19H2,1-
    4H3/b8-6+;
    KIRGLCXNEVICOG-SOFGYWHQSA-N    		 CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(c1)OCc2cc(
    cs2)c3ccsc3; CCN(CC=CC#CC(C)(C)C)Cc1cccc
    (OCc2scc(c2)c3cscc3)c1; CCN(CC=CC#CC(C)(
    C)C)Cc1cccc(c1)OCc2cc(cs2)c3ccsc3; CCN(C
    \C=C\C#CC(C)(C)C)Cc1cccc(OCc2scc(c2)c3cs
    cc3)c1; c2c(c1cscc1)csc2COc3cccc(c3)CN(C
    \C=C\C#CC(C)(C)C)CC    		 (2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
    18861
    EMW
    CHEMBL4211181    		 1 C20 H26 N8 O2 InChI=1S/C20H26N8O2/c1-12
    -9-14(30-4)5-6-16(12)23-2
    0(29)27-7-8-28(13(2)11-27
    )18-15-10-22-26(3)17(15)2
    4-19(21)25-18/h5-6,9-10,1
    3H,7-8,11H2,1-4H3,(H,23,2
    9)(H2,21,24,25)/t13-/m0/s
    1;
    WRONAJQPZWDYAR-ZDUSSCGKSA-N    		 COc1ccc(NC(=O)N2CCN([CH](C)C2)c3nc(N)nc4
    n(C)ncc34)c(C)c1; Cc1cc(ccc1NC(=O)N2CCN(
    C(C2)C)c3c4cnn(c4nc(n3)N)C)OC; COc1ccc(N
    C(=O)N2CCN([C@@H](C)C2)c3nc(N)nc4n(C)ncc
    34)c(C)c1; Cc1cc(ccc1NC(=O)N2CCN([C@H](C
    2)C)c3c4cnn(c4nc(n3)N)C)OC    		 (3~{S})-4-(6-azanyl-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl)-~{N}-(4-methoxy-2-methyl-phenyl)-3-methyl-piperazine-1-carboxamide
    18862
    EMX    		 1 C20 H18 O8 InChI=1S/C20H18O8/c21-17(
    22)13-3-7-15(8-4-13)19(25
    )27-11-1-2-12-28-20(26)16
    -9-5-14(6-10-16)18(23)24/
    h3-10H,1-2,11-12H2,(H,21,
    22)(H,23,24);
    TWAOZCYZGVMOKC-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1)C(=O)OCCCCOC(=O)c2ccc(cc
    2)C(O)=O; c1cc(ccc1C(=O)O)C(=O)OCCCCOC(=
    O)c2ccc(cc2)C(=O)O    		 4-[4-(4-carboxyphenyl)carbonyloxybutoxycarbonyl]benzoic acid;
    4,4'-((Butane-1,4-diylbis(oxy))bis(carbonyl))dibenzoic acid
    18863
    EMY    		 2 C19 H16 Cl N3 O2 S InChI=1S/C19H16ClN3O2S/c2
    0-19-22-16(21-12-14-6-8-1
    5(24)9-7-14)11-17(23-19)2
    6-18(25)10-13-4-2-1-3-5-1
    3/h1-9,11,24H,10,12H2,(H,
    21,22,23);
    FGFZLZHWBMYAOE-UHFFFAOYSA-N    		 Clc1nc(NCc2ccc(O)cc2)cc(SC(=O)Cc2ccccc2)
    n1; c1ccc(cc1)CC(=O)Sc2cc(nc(n2)Cl)NCc3c
    cc(cc3)O; Oc1ccc(CNc2cc(SC(=O)Cc3ccccc3)
    nc(Cl)n2)cc1    		 S-(2-chloro-6-{[(4-hydroxyphenyl)methyl]amino}pyrimidin-4-yl) phenylethanethioate
    18864
    EMZ    		 2 C7 H14 O6 InChI=1S/C7H14O6/c1-12-2-
    3-4(8)5(9)6(10)7(11)13-3/
    h3-11H,2H2,1H3/t3-,4+,5+,
    6-,7-/m1/s1;
    QWJKEQVWXSYDJA-VOQCIKJUSA-N    		 COCC1C(C(C(C(O1)O)O)O)O; COC[CH]1O[CH](O
    )[CH](O)[CH](O)[CH]1O; COC[C@H]1O[C@@H](
    O)[C@H](O)[C@@H](O)[C@H]1O; COC[C@@H]1[C
    @@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O    		 6-O-methyl-beta-D-galactopyranose;
    6-O-Methyl-D-galactopyranose;
    6-O-methyl-beta-D-galactose;
    6-O-methyl-D-galactose;
    6-O-methyl-galactose
    18865
    EN0    		 2 C14 H21 F N4 O11 P3 S InChI=1S/C14H20FN4O11P3S/
    c1-7-10(3-4-29-33(27,28)3
    0-32(24,25)26)34-14(11(20
    )12(15)31(21,22)23)19(7)6
    -9-5-17-8(2)18-13(9)16/h5
    H,3-4,6H2,1-2H3,(H7-,16,1
    7,18,20,21,22,23,24,25,26
    ,27,28)/p+1;
    PVRNEYSMVSDDAI-UHFFFAOYSA-O    		 Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(
    O)=O)sc2C(O)=C(F)[P](O)(O)=O)c(N)n1; Cc2
    ncc(C[n+]1c(c(sc1/C(O)=C(\F)P(O)(O)=O)CC
    OP(=O)(O)OP(O)(=O)O)C)c(n2)N; Cc1c(sc([n
    +]1Cc2cnc(nc2N)C)/C(=C(\F)/P(=O)(O)O)/O)
    CCOP(=O)(O)OP(=O)(O)O; Cc1c(sc([n+]1Cc2c
    nc(nc2N)C)C(=C(F)P(=O)(O)O)O)CCOP(=O)(O)
    OP(=O)(O)O; Cc1ncc(C[n+]2c(C)c(CCO[P](O)
    (=O)O[P](O)(O)=O)sc2\C(O)=C(/F)[P](O)(O)
    =O)c(N)n1    		 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(Z)-2-fluoro-1-hydroxy-2-phosphonoethenyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
    18866
    EN1    		 6 C9 H8 O4 InChI=1S/C9H8O4/c10-7-3-1
    -6(2-4-7)5-8(11)9(12)13/h
    1-5,10-11H,(H,12,13)/b8-5
    +;
    GQYBCIHRWMPOOF-VMPITWQZSA-N    		 c1cc(ccc1C=C(C(=O)O)O)O; OC(=O)C(O)=Cc1c
    cc(O)cc1; OC(=O)\C(O)=C/c1ccc(O)cc1; O=C
    (O)C(/O)=C\c1ccc(O)cc1; c1cc(ccc1/C=C(\C
    (=O)O)/O)O    		 (2E)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid
    18867
    EN2    		 2 C17 H18 F N3 O3 InChI=1S/C17H18FN3O3/c1-2
    1-11-13(5-8-15(21)22)17(2
    4)20-10-2-9-19-16(23)12-3
    -6-14(18)7-4-12/h3-8,11H,
    2,9-10H2,1H3,(H,19,23)(H,
    20,24);
    UZLNHXVIIXNLFM-UHFFFAOYSA-N    		 CN1C=C(C=CC1=O)C(=O)NCCCNC(=O)c2ccc(F)cc
    2; CN1C=C(C=CC1=O)C(=O)NCCCNC(=O)c2ccc(c
    c2)F    		 ~{N}-[3-[(4-fluorophenyl)carbonylamino]propyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
    18868
    EN3
    CHEMBL4849357    		 4 C32 H34 N6 O4 S InChI=1S/C32H34N6O4S/c39-
    29-21-23-9-7-12-26(19-23)
    41-17-5-1-2-6-18-42-27-13
    -8-10-24(20-27)22-30(40)3
    4-32-38-37-31(43-32)14-4-
    3-11-25-15-16-28(33-29)36
    -35-25/h1-2,7-10,12-13,15
    -16,19-20H,3-6,11,14,17-1
    8,21-22H2,(H,33,36,39)(H,
    34,38,40)/b2-1+;
    IFQQSJCIINHYQE-OWOJBTEDSA-N    		 O=C1Cc2cccc(OCCC=CCCOc3cccc(CC(=O)Nc4ccc
    (CCCCc5sc(N1)nn5)nn4)c3)c2; c1cc2cc(c1)O
    CCC=CCCOc3cccc(c3)CC(=O)Nc4nnc(s4)CCCCc5
    ccc(nn5)NC(=O)C2; c1cc2cc(c1)OCC/C=C/CCO
    c3cccc(c3)CC(=O)Nc4nnc(s4)CCCCc5ccc(nn5)
    NC(=O)C2; O=C1Cc2cccc(OCC/C=C/CCOc3cccc(
    CC(=O)Nc4ccc(CCCCc5sc(N1)nn5)nn4)c3)c2    		 (E)-15,22-Dioxa-4,11-diaza-5(2,5)-thiadiazola-10(3,6)-pyridazina-1,14(1,3)-dibenzenacyclodocosaphan-18-ene-3,12-dione
    18869
    EN4
    CHEMBL4750325    		 4 C7 H11 N O4 InChI=1S/C7H11NO4/c9-6(7(
    10)11)8(12)5-3-1-2-4-5/h5
    ,12H,1-4H2,(H,10,11);
    LBAXJZMLDPZSOL-UHFFFAOYSA-N    		 C1CCC(C1)N(C(=O)C(=O)O)O; ON(C1CCCC1)C(=
    O)C(O)=O; C(C(=O)N(C1CCCC1)O)(O)=O    		 [cyclopentyl(hydroxy)amino](oxo)acetic acid
    18870
    EN5
    ZINC000098208834    		 3 C27 H53 N5 O4 InChI=1S/C27H53N5O4/c28-1
    8-11-5-3-1-2-4-9-16-25(34
    )31-24(21-33)27(36)32-23(
    15-10-12-19-29)26(35)30-2
    0-17-22-13-7-6-8-14-22/h2
    2-24,33H,1-21,28-29H2,(H,
    30,35)(H,31,34)(H,32,36)/
    t23-,24-/m0/s1;
    OVRFOVZVAWIPDE-ZEQRLZLVSA-N    		 NCCCCCCCCCC(=O)N[CH](CO)C(=O)N[CH](CCCCN
    )C(=O)NCCC1CCCCC1; O=C(NC(C(=O)NC(C(=O)N
    CCC1CCCCC1)CCCCN)CO)CCCCCCCCCN; C1CCC(CC
    1)CCNC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)CCCCC
    CCCCN; C1CCC(CC1)CCNC(=O)[C@H](CCCCN)NC(
    =O)[C@H](CO)NC(=O)CCCCCCCCCN; NCCCCCCCCC
    C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)
    NCCC1CCCCC1    		 N-(10-aminodecanoyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide
    18871
    EN6
    CHEMBL4228912    		 2 C24 H22 F3 N3 O3 S InChI=1S/C24H22F3N3O3S/c1
    -14-21(23(33)28-8-9-31)20
    (13-32)30(29-14)19-7-3-5-
    16-12-18(34-22(16)19)11-1
    5-4-2-6-17(10-15)24(25,26
    )27/h2-7,10,12,31-32H,8-9
    ,11,13H2,1H3,(H,28,33);
    VJMRKWPMFQGIPI-UHFFFAOYSA-N    		 Cc1c(c(n(n1)c2cccc3c2sc(c3)Cc4cccc(c4)C(
    F)(F)F)CO)C(=O)NCCO; Cc1nn(c(CO)c1C(=O)N
    CCO)c2cccc3cc(Cc4cccc(c4)C(F)(F)F)sc23    		 N-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxamide
    18872
    EN7    		 1 C28 H36 N4 O6 InChI=1S/C28H36N4O6/c1-12
    -7-15-8-16-11-32-18(22(31
    (16)4)20(15)24(34)26(12)3
    7-5)9-17-21(19(32)10-30-2
    8(36)14(3)29)25(35)27(38-
    6)13(2)23(17)33/h7,14,16,
    18-19,22,34H,8-11,29H2,1-
    6H3,(H,30,36)/t14-,16-,18
    -,19-,22-/m0/s1;
    AZDDAJXLYMVMAW-FKTFMUQYSA-N    		 COc1c(C)cc2C[CH]3CN4[CH](CC5=C([CH]4CNC(
    =O)[CH](C)N)C(=O)C(=C(C)C5=O)OC)[CH](N3C
    )c2c1O; COc1c(C)cc2C[C@H]3CN4[C@@H](CC5=
    C([C@@H]4CNC(=O)[C@H](C)N)C(=O)C(=C(C)C5
    =O)OC)[C@H](N3C)c2c1O; Cc1cc2c(c(c1OC)O)
    C3C4CC5=C(C(N4CC(C2)N3C)CNC(=O)C(C)N)C(=
    O)C(=C(C5=O)C)OC; Cc1cc2c(c(c1OC)O)[C@@H
    ]3[C@@H]4CC5=C([C@@H](N4CC(C2)N3C)CNC(=O
    )[C@H](C)N)C(=O)C(=C(C5=O)C)OC    		 Safracin A
    18873
    EN8    		 1 C12 H17 N O4 InChI=1S/C12H17NO4/c1-11(
    14-3)12(2,15-4)17-10-7-8(
    13)5-6-9(10)16-11/h5-7H,1
    3H2,1-4H3/t11-,12-/m1/s1;
    NUAVTOFNYXFNFD-VXGBXAGGSA-N    		 CO[C]1(C)Oc2ccc(N)cc2O[C]1(C)OC; C[C@@]1
    ([C@](Oc2cc(ccc2O1)N)(C)OC)OC; CC1(C(Oc2
    cc(ccc2O1)N)(C)OC)OC; CO[C@]1(C)Oc2ccc(N
    )cc2O[C@@]1(C)OC    		 (2~{R},3~{R})-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6-amine
    18874
    EN9
    CHEMBL1090771
    DB11893
    ZINC000043202993    		 1 C20 H17 Cl F4 N4 O4 S InChI=1S/C20H17ClF4N4O4S/
    c21-14-3-5-15(6-4-14)34(3
    1,32)29(17(18(26)30)7-8-2
    0(23,24)25)10-13-2-1-12(9
    -16(13)22)19-27-11-33-28-
    19/h1-6,9,11,17H,7-8,10H2
    ,(H2,26,30)/t17-/m1/s1;
    XEAOPVUAMONVLA-QGZVFWFLSA-N    		 NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(cc1F)c2
    nocn2)[S](=O)(=O)c3ccc(Cl)cc3; c1cc(ccc1
    S(=O)(=O)N(Cc2ccc(cc2F)c3ncon3)[C@H](CCC
    (F)(F)F)C(=O)N)Cl; NC(=O)[CH](CCC(F)(F)F
    )N(Cc1ccc(cc1F)c2nocn2)[S](=O)(=O)c3ccc(
    Cl)cc3; c1cc(ccc1S(=O)(=O)N(Cc2ccc(cc2F)
    c3ncon3)C(CCC(F)(F)F)C(=O)N)Cl    		 (2R)-2-[(4-chlorophenyl)sulfonyl-[[2-fluoranyl-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-tris(fluoranyl)pentanamide
    18875
    ENA
    DB02483    		 13 C23 H27 N7 O14 P2 InChI=1S/C23H27N7O14P2/c2
    4-19(35)11-2-1-4-28(6-11)
    22-17(33)15(31)12(42-22)7
    -40-45(36,37)44-46(38,39)
    41-8-13-16(32)18(34)23(43
    -13)30-10-26-14-20-25-3-5
    -29(20)9-27-21(14)30/h1-6
    ,9-10,12-13,15-18,22-23,3
    1-34H,7-8H2,(H3-,24,35,36
    ,37,38,39)/t12-,13-,15-,1
    6-,17-,18-,22-,23-/m1/s1;
    JCDBQDNBEQHDHK-BSLNIGMPSA-N    		 c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP
    (=O)([O-])OCC3C(C(C(O3)n4cnc5c4nc[n+]6c5
    [nH]cc6)O)O)O)O)C(=O)N; NC(=O)c1ccc[n+](
    c1)[CH]2O[CH](CO[P]([O-])(=O)O[P]([O-])(
    =O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c6[n
    H]cc[n+]6cnc45)[CH](O)[CH]2O; NC(=O)c1cc
    c[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[
    P]([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H
    ]3O)n4cnc5c6[nH]cc[n+]6cnc45)[C@@H](O)[C
    @H]2O; c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]
    ([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@
    @H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc[n+]
    6c5[nH]cc6)O)O)O)O)C(=O)N    		 ETHENO-NAD
    18876
    ENB
    DB04692    		 2 C29 H42 N4 O7 InChI=1S/C29H42N4O7/c1-7-
    39-22(34)14-13-21(17-20-1
    5-16-30-25(20)35)31-27(37
    )24(19-11-9-8-10-12-19)32
    -26(36)23(18(2)3)33-28(38
    )40-29(4,5)6/h8-14,18,20-
    21,23-24H,7,15-17H2,1-6H3
    ,(H,30,35)(H,31,37)(H,32,
    36)(H,33,38)/b14-13+/t20-
    ,21?,23-,24-/m0/s1;
    NUDVEHBHDBJSMD-XBEUYHOESA-N    		 CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[
    C@H](c2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)OC
    (C)(C)C; CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C
    (c2ccccc2)NC(=O)C(C(C)C)NC(=O)OC(C)(C)C;
    O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(\C=C\C
    (=O)OCC)CC1C(=O)NCC1)c2ccccc2)C(C)C; CCO
    C(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](NC
    (=O)[CH](NC(=O)OC(C)(C)C)C(C)C)c2ccccc2;
    CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=
    O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(
    C)C)c2ccccc2    		 ETHYL (2E,4S)-4-[((2R)-2-{[N-(TERT-BUTOXYCARBONYL)-L-VALYL]AMINO}-2-PHENYLETHANOYL)AMINO]-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENT-2-ENOATE;
    (E)-(S)-4-[(S)-2-((S)-2-TERT-BUTOXYCARBONYLAMINO-3-METHYL-BUTYRYLAMINO)-2-PHENYL-ACETYLAMINO]-5-(2-OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER
    18877
    ENC
    DB03399
    ZINC000014880747    		 0 C3 H6 N InChI=1S/C3H6N/c1-3-4-2/h
    2H,3H2,1H3/q+1;
    JEGVKBYNUPNGJU-UHFFFAOYSA-N    		 CC[N+]#C; C#[N+]CC ETHYL ISOCYANIDE
    18878
    END
    ZINC000058632967    		 2 C17 H24 O7 InChI=1S/C17H24O7/c18-8-1
    4-9(19)4-5-10-12(23-14)7-
    13-17(24-10)15(20)16-11(2
    2-13)3-1-2-6-21-16/h1-2,4
    -5,9-20H,3,6-8H2/t9-,10+,
    11-,12-,13+,14+,15+,16-,1
    7+/m0/s1;
    VJZKPEAYONAPBB-MRBBLFKKSA-N    		 OC[CH]1O[CH]2C[CH]3O[CH]4CC=CCO[CH]4[CH]
    (O)[CH]3O[CH]2C=C[CH]1O; C1C=CCO[C@H]2[C
    @H]1O[C@@H]3C[C@H]4[C@@H](C=C[C@@H]([C@H
    ](O4)CO)O)O[C@H]3[C@@H]2O; OC[C@H]1O[C@H
    ]2C[C@H]3O[C@H]4CC=CCO[C@@H]4[C@@H](O)[C
    @@H]3O[C@@H]2C=C[C@@H]1O; C1C=CCOC2C1OC3
    CC4C(C=CC(C(O4)CO)O)OC3C2O; O2C(C(O)C=CC
    3OC1C(O)C4OCC=CCC4OC1CC23)CO    		 1,6:5,9:8,12:11,16-TETRAANHYDRO-2,3,4,10,13,14-HEXADEOXY-D-GLYCERO-D-ALLO-D-GULO-HEPTADECA-2,13-DIENITOL
    18879
    ENE
    DB07716    		 2 C22 H30 O8 InChI=1S/C22H30O8/c23-11-
    19-12(24)4-3-6-13-14(28-1
    9)7-8-15-17(27-13)10-18-2
    2(30-15)20(25)21-16(29-18
    )5-1-2-9-26-21/h1-4,7-8,1
    2-25H,5-6,9-11H2/b4-3-/t1
    2-,13+,14-,15+,16-,17-,18
    +,19+,20+,21-,22+/m0/s1;
    VDRIXSJOPKVWKM-HXGIDPQASA-N    		 OC[C@H]1O[C@H]2C=C[C@H]3O[C@@H]4[C@@H](C
    [C@@H]3O[C@@H]2C\C=C/[C@@H]1O)O[C@H]5CC=
    CCO[C@@H]5[C@H]4O; O3C1C(OC(CO)C(O)C=CC1
    )C=CC4OC2C(O)C5OCC=CCC5OC2CC34; OC[CH]1O
    [CH]2C=C[CH]3O[CH]4[CH](C[CH]3O[CH]2CC=C
    [CH]1O)O[CH]5CC=CCO[CH]5[CH]4O; C1C=CCOC
    2C1OC3CC4C(C=CC5C(O4)CC=CC(C(O5)CO)O)OC3
    C2O; C1C=CCO[C@H]2[C@H]1O[C@@H]3C[C@H]4[
    C@@H](C=C[C@H]5[C@H](O4)C\C=C/[C@@H]([C@
    H](O5)CO)O)O[C@H]3[C@@H]2O    		 (4Z)-2,8:7,12:11,15:14,18:17,22-PENTAANHYDRO-4,5,6,9,10,13,19,20,21-NONADEOXY-D-ARABINO-D-ALLO-D-ALLO-DOCOSA-4,9,20-TRIENITOL
    18880
    ENF    		 1 C41 H79 N5 O5 InChI=1S/C41H75N5O5/c1-2-
    3-4-5-6-7-8-9-11-14-20-28
    -38(48)43-32-24-16-13-10-
    12-15-21-29-39(49)45-37(3
    4-47)41(51)46-36(27-22-23
    -31-42)40(50)44-33-30-35-
    25-18-17-19-26-35/h5-6,10
    ,12,35-37,47H,2-4,7-9,11,
    13-34,42H2,1H3,(H,43,48)(
    H,44,50)(H,45,49)(H,46,51
    )/b6-5+,12-10+/t36-,37-/m
    0/s1;
    QIQBRVNLNJERKS-FBKDKWTRSA-N    		 CCCCCCCCCCCCCC(=O)NCCCCCCCCCC(=O)NC(CO)C
    (=O)NC(CCCCN)C(=O)NCCC1CCCCC1; CCCCCCCCC
    CCCCC(=O)NCCCCCCCCCC(=O)N[CH](CO)C(=O)N[
    CH](CCCCN)C(=O)NCCC1CCCCC1; O=C(NCCCC/C=
    C/CCCC(=O)NC(C(=O)NC(C(=O)NCCC1CCCCC1)CC
    CCN)CO)CCCCCCC/C=C/CCCC; CCCCCCCCCCCCCC(
    =O)NCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H
    ](CCCCN)C(=O)NCCC1CCCCC1    		 N-{(5E)-10-[(9E)-tetradec-9-enoylamino]dec-5-enoyl}-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide
    18881
    ENG    		 1 C10 H7 Br O5 InChI=1S/C10H7BrO5/c11-7-
    3-5(12)1-2-6(7)8(13)4-9(1
    4)10(15)16/h1-4,12,14H,(H
    ,15,16)/b9-4-;
    BKCCNPMATLFQGU-WTKPLQERSA-N    		 c1cc(c(cc1O)Br)C(=O)C=C(C(=O)O)O; c1cc(O
    )cc(c1C([C@H]=C(C(O)=O)O)=O)Br; Oc1ccc(c
    (Br)c1)C(=O)C=C(O)C(O)=O; Oc1ccc(c(Br)c1
    )C(=O)\C=C(O)\C(O)=O    		 (2Z)-4-(2-bromo-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
    18882
    ENH
    ZINC000002047320    		 1 C10 H5 Cl6 N O2 InChI=1S/C10H5Cl6NO2/c1-1
    7-6(18)2-3(7(17)19)9(14)5
    (12)4(11)8(2,13)10(9,15)1
    6/h2-3H,1H3/t2-,3+,8+,9-;
    DKILHSLDAKXHHE-ASQNABRVSA-N    		 CN1C(=O)[CH]2[CH](C1=O)[C]3(Cl)C(=C(Cl)[
    C]2(Cl)C3(Cl)Cl)Cl; ClC1=C(Cl)C3(Cl)C(Cl
    )(Cl)C1(Cl)C2C(=O)N(C(=O)C23)C; CN1C(=O)
    [C@H]2[C@@H](C1=O)[C@]3(C(=C([C@@]2(C3(C
    l)Cl)Cl)Cl)Cl)Cl; CN1C(=O)[C@@H]2[C@H](C
    1=O)[C@]3(Cl)C(=C(Cl)[C@@]2(Cl)C3(Cl)Cl)
    Cl; CN1C(=O)C2C(C1=O)C3(C(=C(C2(C3(Cl)Cl
    )Cl)Cl)Cl)Cl    		 1,7,8,9,10,10-HEXACHLORO-4-METHYL-4-AZA-TRICYCLO[5.2.1.0(2,6)]DEC-8-ENE-3,5-DIONE
    18883
    ENJ    		 3 C12 H16 N O11 P S3 InChI=1S/C12H16NO11PS3/c1
    4-8-7(3-23-25(17,18)19)24
    -11(9(8)15)13-1-5(4-26)10
    (28(20,21)22)6(2-13)12(16
    )27/h1-2,4,7-11,14-15H,3H
    2,(H,16,27)(H2,17,18,19)(
    H,20,21,22)/t7-,8-,9-,10-
    ,11-/m1/s1;
    FKDLUCDJXJAWIJ-ISUQUUIWSA-N    		 C1=C(C(C(=CN1C2C(C(C(O2)COP(=O)(O)O)O)O)
    C(=O)S)S(=O)(=O)O)C=S; O[CH]1[CH](O)[CH]
    (O[CH]1CO[P](O)(O)=O)N2C=C(C=S)[CH](C(=C
    2)C(S)=O)[S](O)(=O)=O; O=C(C1=CN(C=C(C=S
    )C1S(=O)(=O)O)C2OC(C(C2O)O)COP(O)(O)=O)S
    ; C1=C([C@H](C(=CN1[C@H]2[C@@H]([C@@H]([
    C@H](O2)COP(=O)(O)O)O)O)C(=O)S)S(=O)(=O)
    O)C=S; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO
    [P](O)(O)=O)N2C=C(C=S)[C@H](C(=C2)C(S)=O
    )[S](O)(=O)=O    		 (4S)-5-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-4-sulfo-1,4-dihydropyridine-3-carbothioic S-acid
    18884
    ENK
    ZINC000003882675    		 2 C9 H9 N3 O InChI=1S/C9H9N3O/c10-6-8-
    11-9(12-13-8)7-4-2-1-3-5-
    7/h1-5H,6,10H2;
    QFBMJBDECSEYCZ-UHFFFAOYSA-N    		 c1ccc(cc1)c2nc(on2)CN; NCc1onc(n1)c2cccc
    c2    		 (3-phenyl-1,2,4-oxadiazol-5-yl)methanamine
    18885
    ENL
    CHEMBL428650
    ZINC000003872447    		 6 C8 H10 O5 InChI=1S/C8H10O5/c9-7(10)
    5-3-1-2-4(13-3)6(5)8(11)1
    2/h3-6H,1-2H2,(H,9,10)(H,
    11,12)/t3-,4+,5-,6+;
    GXEKYRXVRROBEV-FBXFSONDSA-N    		 C1CC2C(C(C1O2)C(=O)O)C(=O)O; OC(=O)[C@H]
    1[C@@H]2CC[C@@H](O2)[C@H]1C(O)=O; C1C[C@
    @H]2[C@H]([C@H]([C@H]1O2)C(=O)O)C(=O)O;
    O=C(O)C1C(C(=O)O)C2OC1CC2; OC(=O)[CH]1[C
    H]2CC[CH](O2)[CH]1C(O)=O    		 (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid;
    Endothall
    18886
    ENM
    CHEMBL485835
    DB07717
    ZINC000016052389    		 1 C27 H36 F2 O3 InChI=1S/C27H36F2O3/c1-26
    -8-6-21(30)14-18(26)2-3-2
    2-23(26)7-9-27(24(22)4-5-
    25(27)31)10-11-32-16-17-1
    2-19(28)15-20(29)13-17/h1
    2-13,15,18,22-25,31H,2-11
    ,14,16H2,1H3/t18-,22+,23-
    ,24-,25-,26-,27+/m0/s1;
    AJODXHGZHBERGJ-JLYQOUBASA-N    		 C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC
    [C@]4([C@H]3CC[C@@H]4O)CCOCc5cc(cc(c5)F)
    F; C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]
    2CC[C@]4(CCOCc5cc(F)cc(F)c5)[C@@H](O)CC[
    C@@H]34; Fc1cc(cc(F)c1)COCCC35C(C2CCC4C(
    C2CC3)(C)CCC(=O)C4)CCC5O; C[C]12CCC(=O)C
    [CH]1CC[CH]3[CH]2CC[C]4(CCOCc5cc(F)cc(F)
    c5)[CH](O)CC[CH]34; CC12CCC(=O)CC1CCC3C2
    CCC4(C3CCC4O)CCOCc5cc(cc(c5)F)F    		 (5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOROBENZYL)OXY]ETHYL}-17-HYDROXY-10-METHYLHEXADECAHYDRO-3H-CYCLOPENTA[A]PHENANTHREN-3-ONE
    18887
    ENN
    CHEMBL4160149
    ZINC000027489295    		 3 C11 H14 Cl2 N2 O3 S InChI=1S/C11H14Cl2N2O3S/c
    1-2-3-4-15-11(16)7-5-10(1
    9(14,17)18)9(13)6-8(7)12/
    h5-6H,2-4H2,1H3,(H,15,16)
    (H2,14,17,18);
    KRIUYRKSVUBELV-UHFFFAOYSA-N    		 CCCCNC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)N; CC
    CCNC(=O)c1cc(c(Cl)cc1Cl)[S](N)(=O)=O    		 ~{N}-butyl-2,4-bis(chloranyl)-5-sulfamoyl-benzamide
    18888
    ENO
    CHEMBL607712
    DB07718
    ZINC000000895711    		 30 C9 H8 O4 InChI=1S/C9H8O4/c10-7-3-1
    -6(2-4-7)5-8(11)9(12)13/h
    1-4,10H,5H2,(H,12,13);
    KKADPXVIOXHVKN-UHFFFAOYSA-N    		 OC(=O)C(=O)Cc1ccc(O)cc1; O=C(O)C(=O)Cc1c
    cc(O)cc1; c1cc(ccc1CC(=O)C(=O)O)O    		 3-(4-HYDROXY-PHENYL)PYRUVIC ACID;
    HPP
    18889
    ENP
    DB03732
    ZINC000024631640    		 3 C17 H24 N5 O17 P3 InChI=1S/C17H24N5O17P3/c2
    3-10-7(37-17(26)12(10)25)
    3-34-41(30,31)39-42(32,33
    )35-4-8-11(24)13(38-40(27
    ,28)29)16(36-8)22-6-19-9-
    14-18-1-2-21(14)5-20-15(9
    )22/h1-2,5-8,10-13,16-17,
    23-26H,3-4H2,(H,30,31)(H,
    32,33)(H2,27,28,29)/t7-,8
    -,10-,11-,12-,13-,16-,17-
    /m1/s1;
    KWEQFQACRLGUSH-QJWJOKBXSA-N    		 O[C@@H]1O[C@H](CO[P@@](O)(=O)O[P@@](O)(=
    O)OC[C@H]2O[C@H]([C@H](O[P](O)(O)=O)[C@@
    H]2O)n3cnc4c5nccn5cnc34)[C@@H](O)[C@H]1O
    ; c1cn2cnc3c(c2n1)ncn3[C@H]4[C@@H]([C@@H
    ]([C@H](O4)CO[P@@](=O)(O)O[P@@](=O)(O)OC
    [C@@H]5[C@H]([C@H]([C@@H](O5)O)O)O)O)OP(
    =O)(O)O; c1cn2cnc3c(c2n1)ncn3C4C(C(C(O4)
    COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)O)O)O)O)
    OP(=O)(O)O; O[CH]1O[CH](CO[P](O)(=O)O[P]
    (O)(=O)OC[CH]2O[CH]([CH](O[P](O)(O)=O)[C
    H]2O)n3cnc4c5nccn5cnc34)[CH](O)[CH]1O; O
    =P(O)(O)OC4C(O)C(OC4n2c3ncn1ccnc1c3nc2)C
    OP(=O)(O)OP(=O)(O)OCC5OC(O)C(O)C5O    		 ETHENO-NADP
    18890
    ENQ    		 2 C17 H22 N5 O14 P2 InChI=1S/C17H23N5O14P2/c2
    3-10-7(3-32-37(28,29)36-3
    8(30,31)33-4-8-11(24)13(2
    6)17(27)35-8)34-16(12(10)
    25)22-6-19-9-14-18-1-2-21
    (14)5-20-15(9)22/h1-2,5-8
    ,10-13,16-17,23-27H,3-4H2
    ,(H2,28,29,30,31)/p-1/t7-
    ,8-,10-,11-,12-,13-,16-,1
    7-/m1/s1;
    YOABXPSQFWZTMU-QJWJOKBXSA-M    		 c1c[n+]2cnc3c(c2[nH]1)ncn3[C@H]4[C@@H]([
    C@@H]([C@H](O4)COP(=O)([O-])OP(=O)([O-])
    OC[C@@H]5[C@H]([C@H]([C@@H](O5)O)O)O)O)O
    ; O[C@@H]1O[C@H](CO[P]([O-])(=O)O[P]([O-
    ])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3
    cnc4c5[nH]cc[n+]5cnc34)[C@@H](O)[C@H]1O;
    O[CH]1O[CH](CO[P]([O-])(=O)O[P]([O-])(=
    O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c5[nH
    ]cc[n+]5cnc34)[CH](O)[CH]1O; c1c[n+]2cnc
    3c(c2[nH]1)ncn3C4C(C(C(O4)COP(=O)([O-])O
    P(=O)([O-])OCC5C(C(C(O5)O)O)O)O)O    		 [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-imidazo[2,1-f]purin-6-ium-3-yl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-oxidanidyl-oxolan-2-yl]methyl phosphate
    18891
    ENR    		 1 C27 H30 N2 O4 S InChI=1S/C27H30N2O4S/c1-5
    -29-25-13-9-20(15-23(25)2
    4-16-21(33-18(3)4)10-14-2
    6(24)29)27(30)28-17-19-7-
    11-22(12-8-19)34(31,32)6-
    2/h7-16,18H,5-6,17H2,1-4H
    3,(H,28,30);
    ATOIOYVURMTRSQ-UHFFFAOYSA-N    		 CCn1c2ccc(cc2c3c1ccc(c3)OC(C)C)C(=O)NCc4
    ccc(cc4)S(=O)(=O)CC; CCn1c2ccc(OC(C)C)cc
    2c3cc(ccc13)C(=O)NCc4ccc(cc4)[S](=O)(=O)
    CC    		 9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]-6-propan-2-yloxy-carbazole-3-carboxamide
    18892
    ENS
    CHEMBL459141
    ZINC000003955434    		 2 C25 H29 Cl N6 O4 InChI=1S/C25H29ClN6O4/c1-
    36-25(35)17(13-27)23(29-1
    9-9-6-7-16-18(26)14-28-22
    (16)19)30-20-8-2-3-12-32(
    24(20)34)15-21(33)31-10-4
    -5-11-31/h6-7,9,14,20,28-
    30H,2-5,8,10-12,15H2,1H3/
    b23-17+/t20-/m0/s1;
    QDGDCWKBZPDHTQ-UZXYXVAJSA-N    		 N#C/C(C(=O)OC)=C(\NC2C(=O)N(CC(=O)N1CCCC
    1)CCCC2)Nc3cccc4c3ncc4Cl; COC(=O)C(/C#N)
    =C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)\Nc3c
    ccc4c(Cl)c[nH]c34; COC(=O)C(=C(Nc1cccc2c
    1[nH]cc2Cl)NC3CCCCN(C3=O)CC(=O)N4CCCC4)C
    #N; COC(=O)C(=C(Nc1cccc2c1[nH]cc2Cl)N[C@
    H]3CCCCN(C3=O)CC(=O)N4CCCC4)C#N; COC(=O)
    C(C#N)=C(N[CH]1CCCCN(CC(=O)N2CCCC2)C1=O)
    Nc3cccc4c(Cl)c[nH]c34    		 methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3-{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino}acrylate;
    methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3-{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino}prop-2-e noate
    18893
    ENT
    DB07719
    ZINC000014952656    		 1 C16 H23 N3 O6 S InChI=1S/C16H23N3O6S/c1-1
    6(2,3)25-15(21)19-9-11-7-
    12(18-26(22,23)24)6-5-10(
    11)8-13(19)14(20)17-4/h5-
    7,13,18H,8-9H2,1-4H3,(H,1
    7,20)(H,22,23,24)/t13-/m1
    /s1;
    PPSSYXOFPICMQD-CYBMUJFWSA-N    		 CC(C)(C)OC(=O)N1Cc2cc(ccc2CC1C(=O)NC)NS(
    =O)(=O)O; CNC(=O)[CH]1Cc2ccc(N[S](O)(=O)
    =O)cc2CN1C(=O)OC(C)(C)C; CC(C)(C)OC(=O)N
    1Cc2cc(ccc2C[C@@H]1C(=O)NC)NS(=O)(=O)O;
    CNC(=O)[C@H]1Cc2ccc(N[S](O)(=O)=O)cc2CN1
    C(=O)OC(C)(C)C; O=S(=O)(O)Nc1ccc2c(c1)CN
    (C(=O)OC(C)(C)C)C(C(=O)NC)C2    		 3(R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
    18894
    ENU    		 1 C30 H34 N2 O4 S InChI=1S/C30H34N2O4S/c1-3
    -32-28-16-12-22(30(33)31-
    20-21-10-14-25(15-11-21)3
    7(34,35)4-2)18-26(28)27-1
    9-24(13-17-29(27)32)36-23
    -8-6-5-7-9-23/h10-19,23H,
    3-9,20H2,1-2H3,(H,31,33);
    XJCREIMPADNIDU-UHFFFAOYSA-N    		 CCn1c2ccc(OC3CCCCC3)cc2c4cc(ccc14)C(=O)N
    Cc5ccc(cc5)[S](=O)(=O)CC; CCn1c2ccc(cc2c
    3c1ccc(c3)OC4CCCCC4)C(=O)NCc5ccc(cc5)S(=
    O)(=O)CC    		 6-cyclohexyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
    18895
    ENV
    ZINC000058650412    		 4 C14 H25 F N2 O5 InChI=1S/C14H25FN2O5/c1-1
    4(2,9-18)12(21)13(22)17-7
    -5-11(20)16-6-3-4-10(19)8
    -15/h12,18,21H,3-9H2,1-2H
    3,(H,16,20)(H,17,22)/t12-
    /m0/s1;
    FTHCNOQGZZPFFG-LBPRGKRZSA-N    		 CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCCC(=O)CF)
    O; CC(C)(CO)C(C(=O)NCCC(=O)NCCCC(=O)CF)O
    ; CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCCC(=O)
    CF; CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCCC
    (=O)CF; O=C(NCCC(=O)NCCCC(=O)CF)C(O)C(C)
    (C)CO    		 (2R)-N-{3-[(5-fluoro-4-oxopentyl)amino]-3-oxopropyl}-2,4-dihydroxy-3,3-dimethylbutanamide;
    Fluoroacetyl carba(dethia)-pantetheine
    18896
    ENW
    ZINC000058650414    		 4 C13 H23 F N2 O6 InChI=1S/C13H23FN2O6/c1-1
    3(2,8-17)11(20)12(21)16-4
    -3-9(18)15-5-6-22-10(19)7
    -14/h11,17,20H,3-8H2,1-2H
    3,(H,15,18)(H,16,21)/t11-
    /m1/s1;
    ONWRIDRSVIZQIL-LLVKDONJSA-N    		 CC(C)(CO)[C@@H](C(=O)NCCC(=O)NCCOC(=O)CF
    )O; CC(C)(CO)C(C(=O)NCCC(=O)NCCOC(=O)CF)
    O; CC(C)(CO)[C@H](O)C(=O)NCCC(=O)NCCOC(=
    O)CF; O=C(OCCNC(=O)CCNC(=O)C(O)C(C)(C)CO
    )CF; CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCOC(
    =O)CF    		 2-({N-[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl fluoroacetate;
    Fluoroacetyl oxa(dethia)-pantetheine
    18897
    ENX
    ZINC000098208838    		 5 C33 H45 Cl2 N O11 InChI=1S/C33H45Cl2NO11/c1
    -4-5-13-26(47-33(36)45)29
    (35)24(38)18-25(39)31(42)
    30(41)20(3)22(34)12-8-6-1
    0-19(2)11-7-9-14-28(40)46
    -27-17-21(32(43)44)15-16-
    23(27)37/h5-14,20-21,23-2
    4,26-27,29-31,37-38,41-42
    H,4,15-18H2,1-3H3,(H2,36,
    45)(H,43,44)/b8-6+,11-7+,
    13-5+,14-9+,19-10+,22-12-
    /t20-,21+,23+,24-,26-,27-
    ,29+,30-,31-/m1/s1;
    IWBADCVFZDCUTN-OCXJTLLTSA-N    		 CC\C=C\[C@@H](OC(N)=O)[C@@H](Cl)[C@H](O)
    CC(=O)[C@@H](O)[C@H](O)[C@H](C)\C(Cl)=C\
    C=C\C=C(C)\C=C\C=C\C(=O)O[C@@H]1C[C@H](C
    C[C@@H]1O)C(O)=O; O=C(OC1CC(C(=O)O)CCC1O
    )\C=C\C=C\C(=C\C=C\C=C(/Cl)C(C)C(O)C(O)C
    (=O)CC(O)C(Cl)C(OC(=O)N)/C=C/CC)C; CC/C=
    C/[C@H]([C@H]([C@@H](CC(=O)[C@H]([C@@H](
    [C@H](C)/C(=C/C=C/C=C(\C)/C=C/C=C/C(=O)O
    [C@@H]1C[C@H](CC[C@@H]1O)C(=O)O)/Cl)O)O)
    O)Cl)OC(=O)N; CCC=C[CH](OC(N)=O)[CH](Cl)
    [CH](O)CC(=O)[CH](O)[CH](O)[CH](C)C(Cl)=
    CC=CC=C(C)C=CC=CC(=O)O[CH]1C[CH](CC[CH]1
    O)C(O)=O; CCC=CC(C(C(CC(=O)C(C(C(C)C(=CC
    =CC=C(C)C=CC=CC(=O)OC1CC(CCC1O)C(=O)O)Cl
    )O)O)O)Cl)OC(=O)N    		 ENACYLOXIN IIA
    18898
    ENY    		 1 C15 H12 O5 InChI=1S/C15H12O5/c1-20-1
    2-5-4-9-6-11(3-2-10(9)7-1
    2)13(16)8-14(17)15(18)19/
    h2-8,17H,1H3,(H,18,19)/b1
    4-8-;
    GXCSYGHKRWPUNE-ZSOIEALJSA-N    		 COc1ccc2cc(ccc2c1)C(=O)C=C(C(=O)O)O; COc
    1ccc2cc(ccc2c1)C(=O)C=C(O)C(O)=O; COc1cc
    c2cc(ccc2c1)C(=O)/C=C(/C(=O)O)\O; COc1cc
    c2cc(ccc2c1)C(=O)/C=C(O)/C(O)=O; c1(C(/C
    =C(/C(O)=O)O)=O)ccc2cc(ccc2c1)OC    		 (2Z)-2-hydroxy-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid
    18899
    ENZ    		 1 C15 H15 N3 O InChI=1S/C15H15N3O/c1-11-
    14(12-7-3-2-4-8-12)15(19)
    18(17-11)13-9-5-6-10-16-1
    3/h2-11,14,17H,1H3/t11-,1
    4+/m1/s1;
    WTUXNFZMAWODGB-RISCZKNCSA-N    		 CC1C(C(=O)N(N1)c2ccccn2)c3ccccc3; C[CH]1
    NN(C(=O)[CH]1c2ccccc2)c3ccccn3; CC1[C@H]
    (C(=O)N(N1)c2ccccn2)c3ccccc3; C[C@H]1NN(
    C(=O)[C@@H]1c2ccccc2)c3ccccn3    		 (4~{R})-5-methyl-4-phenyl-2-pyridin-2-yl-pyrazolidin-3-one
    18900
    EO0
    CHEMBL4216752    		 1 C24 H24 N2 O3 S InChI=1S/C24H24N2O3S/c1-3
    -26-22-8-6-5-7-20(22)21-1
    5-18(11-14-23(21)26)24(27
    )25-16-17-9-12-19(13-10-1
    7)30(28,29)4-2/h5-15H,3-4
    ,16H2,1-2H3,(H,25,27);
    KZKZVXAMNPTZPQ-UHFFFAOYSA-N    		 CCn1c2ccccc2c3c1ccc(c3)C(=O)NCc4ccc(cc4)
    S(=O)(=O)CC; CCn1c2ccccc2c3cc(ccc13)C(=O
    )NCc4ccc(cc4)[S](=O)(=O)CC    		 9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
    18901
    EO1
    CHEMBL4174669    		 1 C25 H23 N7 O2 InChI=1S/C25H23N7O2/c1-12
    -21(13(2)34-31-12)17-10-1
    8-16(11-20(17)33-5)22-24(
    28-18)26-14(3)27-25(22)29
    -23-15-8-6-7-9-19(15)32(4
    )30-23/h6-11H,1-5H3,(H2,2
    6,27,28,29,30);
    MQUZTKXBCFOZRW-UHFFFAOYSA-N    		 Cc1c(c(on1)C)c2cc3c(cc2OC)c4c([nH]3)nc(n
    c4Nc5c6ccccc6n(n5)C)C; COc1cc2c([nH]c3nc
    (C)nc(Nc4nn(C)c5ccccc45)c23)cc1c6c(C)onc
    6C; c6(c(c1c(OC)cc5c(c1)nc2c5c(nc(n2)C)N
    c4c3c(cccc3)n(C)n4)c(C)no6)C    		 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
    18902
    EO2
    ZINC000002046241    		 0 C6 H11 N O2 InChI=1S/C6H11NO2/c1-4(2)
    3-5(7)6(8)9/h5H,1,3,7H2,2
    H3,(H,8,9)/t5-/m0/s1;
    PABWDKROPVYJBH-YFKPBYRVSA-N    		 CC(=C)C[C@@H](C(=O)O)N; CC(=C)C[C@H](N)C
    (O)=O; CC(=C)CC(C(=O)O)N; CC(=C)C[CH](N)
    C(O)=O    		 4,5-Dehydro-L-leucine
    18903
    EO3
    CHEMBL1173474
    ZINC000006920378    		 3 C22 H44 O2 InChI=1S/C22H44O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-19-20-21-22
    (23)24/h2-21H2,1H3,(H,23,
    24);
    UKMSUNONTOPOIO-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCCCCCCC(=O)O; CCCCCCCCCCC
    CCCCCCCCCCC(O)=O    		 docosanoic acid;
    Behenic acid
    18904
    EO4
    CHEMBL4173488    		 1 C24 H25 N7 O2 InChI=1S/C24H25N7O2/c1-11
    -21(12(2)33-30-11)16-8-18
    -15(9-19(16)32-5)22-23(27
    -18)25-13(3)26-24(22)28-2
    0-10-17(14-6-7-14)29-31(2
    0)4/h8-10,14H,6-7H2,1-5H3
    ,(H2,25,26,27,28);
    JIYPVUCBRQNICX-UHFFFAOYSA-N    		 Cc1c(c(on1)C)c2cc3c(cc2OC)c4c([nH]3)nc(n
    c4Nc5cc(nn5C)C6CC6)C; c1(c(C)noc1C)c2cc6
    c(cc2OC)c5c(nc(nc5Nc3n(nc(c3)C4CC4)C)C)n
    6; COc1cc2c([nH]c3nc(C)nc(Nc4cc(nn4C)C5C
    C5)c23)cc1c6c(C)onc6C    		 N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
    18905
    EO5
    CHEMBL4166977    		 1 C28 H26 N8 O4 S InChI=1S/C28H26N8O4S/c1-1
    6-9-10-35-24(16)28(38)36(
    20-7-5-4-6-8-20)27(33-35)
    17(2)32-26-23-22(14-29-25
    (23)30-15-31-26)18-11-19(
    13-21(37)12-18)34-41(3,39
    )40/h4-15,17,34,37H,1-3H3
    ,(H2,29,30,31,32)/t17-/m0
    /s1;
    AYLIBFXIKSYUIG-KRWDZBQOSA-N    		 Cc1ccn2c1C(=O)N(C(=N2)C(C)Nc3c4c(c[nH]c4
    ncn3)c5cc(cc(c5)O)NS(=O)(=O)C)c6ccccc6;
    C[C@H](Nc1ncnc2[nH]cc(c3cc(O)cc(N[S](C)(
    =O)=O)c3)c12)C4=Nn5ccc(C)c5C(=O)N4c6cccc
    c6; C[CH](Nc1ncnc2[nH]cc(c3cc(O)cc(N[S](
    C)(=O)=O)c3)c12)C4=Nn5ccc(C)c5C(=O)N4c6c
    cccc6; Cc1ccn2c1C(=O)N(C(=N2)[C@H](C)Nc3
    c4c(c[nH]c4ncn3)c5cc(cc(c5)O)NS(=O)(=O)C
    )c6ccccc6    		 ~{N}-[3-[4-[[(1~{S})-1-(5-methyl-4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7~{H}-pyrrolo[ 2,3-d]pyrimidin-5-yl]-5-oxidanyl-phenyl]methanesulfonamide;
    LASW1976
    18906
    EO6    		 2 C23 H37 N5 O8 S InChI=1S/C23H37N5O8S/c1-1
    4(2)9-17(27-22(32)36-16-1
    1-23(12-16)4-7-28(13-24)8
    -5-23)20(30)26-18(21(31)3
    7(33,34)35)10-15-3-6-25-1
    9(15)29/h14-18,21,31H,3-1
    2H2,1-2H3,(H,25,29)(H,26,
    30)(H,27,32)(H,33,34,35)/
    t15-,17-,18-,21+/m0/s1;
    CSWBWWIUTWLAOZ-QUJKESNLSA-N    		 CC(C)C[C@H](NC(=O)OC1CC2(CCN(CC2)C#N)C1)
    C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S]
    (O)(=O)=O; CC(C)C[CH](NC(=O)OC1CC2(CCN(C
    C2)C#N)C1)C(=O)N[CH](C[CH]3CCNC3=O)[CH](
    O)[S](O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H
    ](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(
    =O)OC2CC3(C2)CCN(CC3)C#N; O=C1NCCC1CC(NC
    (=O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)C#N)C1
    )C(O)S(=O)(=O)O; CC(C)CC(C(=O)NC(CC1CCNC
    1=O)C(O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CCN(C
    C3)C#N    		 (1R,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    18907
    EO7
    CHEMBL3250749    		 1 C10 H13 Cl N6 O6 S InChI=1S/C10H13ClN6O6S/c1
    1-10-15-7(12)4-8(16-10)17
    (2-14-4)9-6(19)5(18)3(23-
    9)1-22-24(13,20)21/h2-3,5
    -6,9,18-19H,1H2,(H2,12,15
    ,16)(H2,13,20,21)/t3-,5-,
    6-,9-/m1/s1;
    JHUGCRSKMUFKHR-UUOKFMHZSA-N    		 c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H]
    (O3)COS(=O)(=O)N)O)O)Cl)N; Nc1nc(Cl)nc2n
    (cnc12)[C@@H]3O[C@H](CO[S](N)(=O)=O)[C@@
    H](O)[C@H]3O; c2n(c1c(c(nc(n1)Cl)N)n2)C3
    C(C(C(O3)COS(N)(=O)=O)O)O; c1nc2c(nc(nc2
    n1C3C(C(C(O3)COS(=O)(=O)N)O)O)Cl)N; Nc1n
    c(Cl)nc2n(cnc12)[CH]3O[CH](CO[S](N)(=O)=
    O)[CH](O)[CH]3O    		 2-chloro-5'-O-sulfamoyladenosine
    18908
    EO8    		 1 C15 H9 N O7 InChI=1S/C15H9NO7/c17-13(
    9-3-1-2-4-10(9)14(18)19)8
    -5-6-11(15(20)21)12(7-8)1
    6(22)23/h1-7H,(H,18,19)(H
    ,20,21);
    WDYTXQOHLZPDFS-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)c2ccc(c(c2)[N+](=O)[O-])
    C(=O)O)C(=O)O; OC(=O)c1ccccc1C(=O)c2ccc(
    C(O)=O)c(c2)[N+]([O-])=O    		 4-(2-carboxyphenyl)carbonyl-2-nitro-benzoic acid
    18909
    EO9
    ZINC000199226832    		 1 C9 H11 B F2 N O4 InChI=1S/C9H11BF2NO4/c1-5
    (10(15,16)17)13-9(14)8-6(
    11)3-2-4-7(8)12/h2-5,15-1
    7H,1H3,(H,13,14)/q-1/t5-/
    m1/s1;
    QINJDAAOPMYOAS-RXMQYKEDSA-N    		 C[CH](NC(=O)c1c(F)cccc1F)[B-](O)(O)O; C[
    C@@H](NC(=O)c1c(F)cccc1F)[B-](O)(O)O; [B
    -](C(C)NC(=O)c1c(cccc1F)F)(O)(O)O; [B-](
    [C@@H](C)NC(=O)c1c(cccc1F)F)(O)(O)O    		 [(1S)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron
    18910
    EOA
    ZINC000001562004    		 0 C9 H11 N O InChI=1S/C9H11NO/c11-8-10
    -7-6-9-4-2-1-3-5-9/h1-5,8
    H,6-7H2,(H,10,11);
    NOOOMJZHMKSKBF-UHFFFAOYSA-N    		 O=CNCCc1ccccc1; c1ccc(cc1)CCNC=O N-PHENETHYL-FORMAMIDE
    18911
    EOB
    ZINC000024799401    		 2 C10 H14 N2 O8 P2 InChI=1S/C10H14N2O8P2/c13
    -9(5-21(15,16)17)11-7-2-1
    -3-8(4-7)12-10(14)6-22(18
    ,19)20/h1-4H,5-6H2,(H,11,
    13)(H,12,14)(H2,15,16,17)
    (H2,18,19,20);
    BHGKTXYPXMTFLT-UHFFFAOYSA-N    		 O[P](O)(=O)CC(=O)Nc1cccc(NC(=O)C[P](O)(O
    )=O)c1; O=C(Nc1cccc(c1)NC(=O)CP(=O)(O)O)
    CP(=O)(O)O; c1cc(cc(c1)NC(=O)CP(=O)(O)O)
    NC(=O)CP(=O)(O)O    		 {1,3-PHENYLENEBIS[IMINO(2-OXOETHANE-2,1-DIYL)]}BIS(PHOSPHONIC ACID);
    2,2'-(1,3-PHENYLENEBIS(AZANEDIYL))BIS(2-OXOETHANE-2,1DIYL)DIPHOSPHONIC ACID
    18912
    EOC
    CHEMBL3885329    		 1 C23 H31 N3 O4 InChI=1S/C23H31N3O4/c1-16
    (2)13-20(26-21(28)11-10-1
    7-7-4-3-5-8-17)23(30)25-1
    9(15-27)14-18-9-6-12-24-2
    2(18)29/h3-5,7-8,10-11,15
    -16,18-20H,6,9,12-14H2,1-
    2H3,(H,24,29)(H,25,30)(H,
    26,28)/b11-10+/t18-,19-,2
    0-/m0/s1;
    PGSZEJLOKWOQSW-VRXHGMAYSA-N    		 CC(C)CC(C(=O)NC(CC1CCCNC1=O)C=O)NC(=O)C=
    Cc2ccccc2; CC(C)C[C@@H](C(=O)N[C@@H](C[C
    @@H]1CCCNC1=O)C=O)NC(=O)/C=C/c2ccccc2; C
    C(C)C[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C
    [CH]2CCCNC2=O)C=O; CC(C)C[C@H](NC(=O)/C=
    C/c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCCNC2=O
    )C=O    		 (2~{S})-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide
    18913
    EOD    		 1 C18 H34 O3 InChI=1S/C18H34O3/c1-2-3-
    10-13-16-17(21-16)14-11-8
    -6-4-5-7-9-12-15-18(19)20
    /h16-17H,2-15H2,1H3,(H,19
    ,20)/t16-,17+/m0/s1;
    AHXFZOAYPPCFEB-DLBZAZTESA-N    		 CCCCC[C@H]1[C@H](O1)CCCCCCCCCCC(=O)O; CC
    CCCC1C(O1)CCCCCCCCCCC(=O)O; CCCCC[CH]1O[
    CH]1CCCCCCCCCCC(O)=O; CCCCC[C@@H]1O[C@@H
    ]1CCCCCCCCCCC(O)=O; O=C(O)CCCCCCCCCCC1OC
    1CCCCC    		 11-[(2R,3S)-3-PENTYLOXIRAN-2-YL]UNDECANOIC ACID;
    (+-)-CIS-12,13-EPOXY-9(Z)-OCTADECANOIC ACID;
    LEUKOTOXIN B;
    (+-)-VERNOLIC ACID
    18914
    EOE
    CHEMBL1164855
    ZINC000002504856    		 0 C6 H11 N O2 InChI=1S/C6H11NO2/c8-6(9)
    4-5-2-1-3-7-5/h5,7H,1-4H2
    ,(H,8,9)/t5-/m0/s1;
    ADSALMJPJUKESW-YFKPBYRVSA-N    		 OC(=O)C[C@@H]1CCCN1; C1C[C@H](NC1)CC(=O)
    O; OC(=O)C[CH]1CCCN1; C1CC(NC1)CC(=O)O    		 beta3-proline
    18915
    EOF
    CHEMBL5195478    		 2 C22 H29 N3 O4 InChI=1S/C22H29N3O4/c1-15
    (2)12-19(25-20(27)9-8-16-
    6-4-3-5-7-16)22(29)24-18(
    14-26)13-17-10-11-23-21(1
    7)28/h3-9,14-15,17-19H,10
    -13H2,1-2H3,(H,23,28)(H,2
    4,29)(H,25,27)/b9-8+/t17-
    ,18-,19-/m0/s1;
    WLXCENLBBWQJML-MRUBZEKTSA-N    		 CC(C)C[C@H](NC(=O)\C=C\c1ccccc1)C(=O)N[C
    @@H](C[C@@H]2CCNC2=O)C=O; CC(C)C[CH](NC(
    =O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)
    C=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)NC(=
    O)C=Cc2ccccc2; CC(C)C[C@@H](C(=O)N[C@@H]
    (C[C@@H]1CCNC1=O)C=O)NC(=O)/C=C/c2ccccc2    		 (2~{S})-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide
    18916
    EOG
    CHEMBL4169339    		 4 C18 H14 Cl N5 O InChI=1S/C18H14ClN5O/c1-1
    0-16-22-23-17(12-5-3-4-6-
    13(12)19)24(16)15-9-11(18
    (25)20-2)7-8-14(15)21-10/
    h3-9H,1-2H3,(H,20,25);
    GUTVZXOGCBCORY-UHFFFAOYSA-N    		 CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4ccccc4C
    l; c31ccc(cc1n4c(c2c(cccc2)Cl)nnc4c(n3)C
    )C(NC)=O; Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC
    )c4ccccc4Cl    		 1-(2-chlorophenyl)-N,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
    18917
    EOH
    CHEMBL545
    DB00898    		 20 C2 H6 O InChI=1S/C2H6O/c1-2-3/h3H
    ,2H2,1H3;
    LFQSCWFLJHTTHZ-UHFFFAOYSA-N    		 CCO; OCC ETHANOL
    18918
    EOI    		 6 C9 H16 N5 O9 P3 S InChI=1S/C9H16N5O9P3S/c1-
    6(2-14-4-13-7-8(10)11-3-1
    2-9(7)14)21-5-24(15,27)22
    -26(19,20)23-25(16,17)18/
    h3-4,6H,2,5H2,1H3,(H,15,2
    7)(H,19,20)(H2,10,11,12)(
    H2,16,17,18)/t6-,24-/m1/s
    1;
    BMDSOWJDBWVWQG-FMWWOLKHSA-N    		 C[C@H](Cn1cnc2c(N)ncnc12)OC[P@@](S)(=O)O
    [P](O)(=O)O[P](O)(O)=O; C[C@H](Cn1cnc2c1
    ncnc2N)OC[P@@](=O)(OP(=O)(O)OP(=O)(O)O)S
    ; C[CH](Cn1cnc2c(N)ncnc12)OC[P](S)(=O)O[
    P](O)(=O)O[P](O)(O)=O; CC(Cn1cnc2c1ncnc2
    N)OCP(=O)(OP(=O)(O)OP(=O)(O)O)S    		 [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-sulfanyl-phosphoryl] phosphono hydrogen phosphate
    18919
    EOJ    		 4 C27 H26 Cl N5 O InChI=1S/C27H26ClN5O/c1-1
    5-24-31-32-25(20-4-2-3-5-
    21(20)28)33(24)23-11-19(6
    -7-22(23)29-15)26(34)30-2
    7-12-16-8-17(13-27)10-18(
    9-16)14-27/h2-7,11,16-18H
    ,8-10,12-14H2,1H3,(H,30,3
    4)/t16-,17+,18-,27-;
    VBASCDWTSVURPU-HYVKCOOLSA-N    		 C1C3(CC2CC(CC1C2)C3)NC(c4cc7c(cc4)nc(c6n
    nc(c5ccccc5Cl)n67)C)=O; Cc1nc2ccc(cc2n3c
    1nnc3c4ccccc4Cl)C(=O)NC56CC7CC(CC(C7)C5)
    C6; Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC45CC6C
    C(C4)CC(C6)C5)c7ccccc7Cl    		 1-(2-chlorophenyl)-4-methyl-N-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
    18920
    EOK
    CHEMBL4283764
    ZINC000000054577    		 2 C13 H15 N3 O2 S InChI=1S/C13H15N3O2S/c1-9
    (17)14-12-15-16(10(2)18)1
    3(3,19-12)11-7-5-4-6-8-11
    /h4-8H,1-3H3,(H,14,15,17)
    /t13-/m0/s1;
    JEFVYQYZCAVNTP-ZDUSSCGKSA-N    		 CC(=O)/N=C\1/NN([C@](S1)(C)c2ccccc2)C(=O
    )C; CC(=O)N=C1NN(C(S1)(C)c2ccccc2)C(=O)C
    ; CC(=O)N=C1NN(C(C)=O)[C@@](C)(S1)c2cccc
    c2; CC(=O)N=C1NN(C(C)=O)[C](C)(S1)c2cccc
    c2    		 (~{N}~{Z})-~{N}-[(5~{S})-4-ethanoyl-5-methyl-5-phenyl-1,3,4-thiadiazolidin-2-ylidene]ethanamide
    18921
    EOL
    CHEMBL42710
    DB09086
    ZINC000000001411    		 15 C10 H12 O2 InChI=1S/C10H12O2/c1-3-4-
    8-5-6-9(11)10(7-8)12-2/h3
    ,5-7,11H,1,4H2,2H3;
    RRAFCDWBNXTKKO-UHFFFAOYSA-N    		 COc1cc(CC=C)ccc1O; Oc1ccc(cc1OC)C\C=C; C
    Oc1cc(ccc1O)CC=C    		 2-methoxy-4-(prop-2-en-1-yl)phenol;
    eugenol
    18922
    EOM    		 0 C3 H7 O2 InChI=1S/C3H7O2/c1-2-5-3-
    4/h2-3H2,1H3/q-1;
    HPQKTMSBKRYDEJ-UHFFFAOYSA-N    		 CCOC[O-]; [O-]COCC ETHYLOXYMETHOXYL
    18923
    EON
    CHEMBL4282828    		 2 C14 H15 N3 O5 S InChI=1S/C14H15N3O5S/c1-2
    2-13-5-3-2-4-10(13)16-14(
    19)17-11-8-9(23(15,20)21)
    6-7-12(11)18/h2-8,18H,1H3
    ,(H2,15,20,21)(H2,16,17,1
    9);
    TYTZFKRSGVNIDM-UHFFFAOYSA-N    		 COc1ccccc1NC(=O)Nc2cc(ccc2O)S(=O)(=O)N;
    COc1ccccc1NC(=O)Nc2cc(ccc2O)[S](N)(=O)=O    		 1-(2-methoxyphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea
    18924
    EOO
    ZINC000006668247    		 1 C19 H22 N2 O5 InChI=1S/C19H22N2O5/c1-26
    -19(25)21-10-4-5-12-11-13
    (8-9-16(12)21)20-17(22)14
    -6-2-3-7-15(14)18(23)24/h
    2-3,8-9,11,14-15H,4-7,10H
    2,1H3,(H,20,22)(H,23,24)/
    t14-,15+/m1/s1;
    KPFUFQIEFZZIBO-CABCVRRESA-N    		 COC(=O)N1CCCc2c1ccc(c2)NC(=O)C3CC=CCC3C(
    =O)O; COC(=O)N1CCCc2c1ccc(c2)NC(=O)[C@@H
    ]3CC=CC[C@@H]3C(=O)O; COC(=O)N1CCCc2cc(N
    C(=O)[CH]3CC=CC[CH]3C(O)=O)ccc12; COC(=O
    )N1CCCc2cc(NC(=O)[C@@H]3CC=CC[C@@H]3C(O)
    =O)ccc12    		 (1~{S},6~{R})-6-[(1-methoxycarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
    18925
    EOP
    ZINC000024799180    		 2 C6 H14 N2 O8 P2 InChI=1S/C6H14N2O8P2/c9-5
    (3-17(11,12)13)7-1-2-8-6(
    10)4-18(14,15)16/h1-4H2,(
    H,7,9)(H,8,10)(H2,11,12,1
    3)(H2,14,15,16);
    RPUNQQORCLHWTD-UHFFFAOYSA-N    		 O=C(NCCNC(=O)CP(=O)(O)O)CP(=O)(O)O; O[P]
    (O)(=O)CC(=O)NCCNC(=O)C[P](O)(O)=O; C(CN
    C(=O)CP(=O)(O)O)NC(=O)CP(=O)(O)O    		 {ETHANE-1,2-DIYLBIS[IMINO(2-OXOETHANE-2,1-DIYL)]}BIS(PHOSPHONIC ACID);
    2,2'-(ETHANE-1,2-DIYLBIS(AZANEDIYL))BIS(2-OXOETHANE-2,1DIYL)DIPHOSPHONIC ACID
    18926
    EOQ
    CHEMBL4168966    		 4 C16 H18 Cl N3 O4 S InChI=1S/C16H18ClN3O4S/c1
    7-13-9-14(20-10-11-4-2-1-
    3-5-11)12(16(22)19-6-7-21
    )8-15(13)25(18,23)24/h1-5
    ,8-9,20-21H,6-7,10H2,(H,1
    9,22)(H2,18,23,24);
    JHJVKSXZTYMHHX-UHFFFAOYSA-N    		 c1ccc(cc1)CNc2cc(c(cc2C(=O)NCCO)S(=O)(=O
    )N)Cl; N[S](=O)(=O)c1cc(C(=O)NCCO)c(NCc2
    ccccc2)cc1Cl    		 4-chloranyl-~{N}-(2-hydroxyethyl)-2-[(phenylmethyl)amino]-5-sulfamoyl-benzamide
    18927
    EOR
    CHEMBL2419346
    ZINC000072315658    		 1 C22 H30 N6 O2 S InChI=1S/C22H30N6O2S/c1-2
    2(2,3)12-24-8-9-28-14-6-7
    -25-20(23)19(14)26-21(28)
    31-18-11-17-16(29-13-30-1
    7)10-15(18)27(4)5/h6-7,10
    -11,24H,8-9,12-13H2,1-5H3
    ,(H2,23,25);
    RVJIQAYFTOPTKK-UHFFFAOYSA-N    		 CC(C)(C)CNCCn1c2ccnc(c2nc1Sc3cc4c(cc3N(C
    )C)OCO4)N; CN(C)c1cc2OCOc2cc1Sc3nc4c(N)n
    ccc4n3CCNCC(C)(C)C    		 2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
    18928
    EOS
    CHEMBL4168797    		 3 C22 H22 Cl N5 O2 InChI=1S/C22H22ClN5O2/c1-
    12(2)11-30-15-6-7-17(23)1
    6(10-15)21-27-26-20-13(3)
    25-18-8-5-14(22(29)24-4)9
    -19(18)28(20)21/h5-10,12H
    ,11H2,1-4H3,(H,24,29);
    NUXSVUZDEZKZLN-UHFFFAOYSA-N    		 c2c(ccc3nc(C)c4nnc(c1c(ccc(c1)OCC(C)C)Cl
    )n4c23)C(NC)=O; Cc1c2nnc(n2c3cc(ccc3n1)C
    (=O)NC)c4cc(ccc4Cl)OCC(C)C; CNC(=O)c1ccc
    2nc(C)c3nnc(n3c2c1)c4cc(OCC(C)C)ccc4Cl    		 1-[2-chloro-5-(2-methylpropoxy)phenyl]-N,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
    18929
    EOT    		 4 C20 H28 N4 O9 S InChI=1S/C20H28N4O9S/c25-
    6-5-21-20(34)22-14-3-1-13
    (2-4-14)7-15(24(11-18(30)
    31)12-19(32)33)8-23(9-16(
    26)27)10-17(28)29/h1-4,15
    ,25H,5-12H2,(H,26,27)(H,2
    8,29)(H,30,31)(H,32,33)(H
    2,21,22,34)/t15-/m0/s1;
    PQYGLZAKNWQTCV-HNNXBMFYSA-N    		 c1cc(ccc1CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O
    )CC(=O)O)NC(=S)NCCO; S=C(Nc1ccc(cc1)CC(N
    (CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O)NCCO
    ; OCCNC(=S)Nc1ccc(C[CH](CN(CC(O)=O)CC(O)
    =O)N(CC(O)=O)CC(O)=O)cc1; OCCNC(=S)Nc1cc
    c(C[C@@H](CN(CC(O)=O)CC(O)=O)N(CC(O)=O)C
    C(O)=O)cc1; c1cc(ccc1C[C@@H](CN(CC(=O)O)
    CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=S)NCCO    		 [(1-[(BIS-CARBOXYMETHYL-AMINO)-METHYL]-2-{4-[3-(2-HYDROXY-ETHYL)-THIOUREIDO]-PHENY}-ETHYL)-CARBOXYMETHYL-AMINO]-ACETIC ACID
    18930
    EOU
    CHEMBL2107333
    DB08908
    ZINC000003843378    		 3 C6 H8 O4 InChI=1S/C6H8O4/c1-9-5(7)
    3-4-6(8)10-2/h3-4H,1-2H3/
    b4-3+;
    LDCRTTXIJACKKU-ONEGZZNKSA-N    		 COC(=O)/C=C/C(=O)OC; COC(=O)C=CC(=O)OC dimethyl (~{E})-but-2-enedioate
    18931
    EOW    		 2 C11 H14 N O5 P InChI=1S/C11H14NO5P/c1-3-
    4-5-10-11(13)8(2)9(6-12-1
    0)7-17-18(14,15)16/h1,6,1
    3H,4-5,7H2,2H3,(H2,14,15,
    16);
    HYSIPFHNUDKCJU-UHFFFAOYSA-N    		 Cc1c(O)c(CCC#C)ncc1CO[P](O)(O)=O; Cc1c(c
    nc(c1O)CCC#C)COP(=O)(O)O    		 (6-but-3-ynyl-4-methyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate
    18932
    EOX    		 0 C2 H6 O InChI=1/C2H6O/c1-2-3/h3H,
    2H2,1H3;
    LFQSCWFLJHTTHZ-UHFFFAOYAB    		 CCO; OCC ETHYLOXY GROUP
    18933
    EOY    		 4 C31 H34 Cl N5 O2 InChI=1S/C31H34ClN5O2/c1-
    17(2)16-39-23-5-6-25(32)2
    4(12-23)29-36-35-28-18(3)
    33-26-7-4-22(11-27(26)37(
    28)29)30(38)34-31-13-19-8
    -20(14-31)10-21(9-19)15-3
    1/h4-7,11-12,17,19-21H,8-
    10,13-16H2,1-3H3,(H,34,38
    )/t19-,20+,21-,31-;
    HLCSPSNDQLWXBW-YAUPNFBRSA-N    		 Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC45CC6CC(C4
    )CC(C6)C5)c7cc(ccc7Cl)OCC(C)C; c2c(ccc3n
    c(C)c4nnc(c1c(ccc(c1)OCC(C)C)Cl)n4c23)C(
    NC76CC5CC(CC(C5)C6)C7)=O; CC(C)COc1ccc(C
    l)c(c1)c2nnc3n2c4cc(ccc4nc3C)C(=O)NC56CC
    7CC(CC(C7)C5)C6    		 1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-N-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
    18934
    EOZ
    ZINC000024799743    		 2 C11 H14 N2 O10 P2 InChI=1S/C11H14N2O10P2/c1
    4-9(4-24(18,19)20)12-7-1-
    6(11(16)17)2-8(3-7)13-10(
    15)5-25(21,22)23/h1-3H,4-
    5H2,(H,12,14)(H,13,15)(H,
    16,17)(H2,18,19,20)(H2,21
    ,22,23);
    LGLZCZRWQTWLGU-UHFFFAOYSA-N    		 OC(=O)c1cc(NC(=O)C[P](O)(O)=O)cc(NC(=O)C
    [P](O)(O)=O)c1; c1c(cc(cc1NC(=O)CP(=O)(O
    )O)NC(=O)CP(=O)(O)O)C(=O)O; O=C(Nc1cc(cc
    (c1)NC(=O)CP(=O)(O)O)C(=O)O)CP(=O)(O)O    		 3,5-BIS[(PHOSPHONOACETYL)AMINO]BENZOIC ACID
    18935
    EP
    CHEMBL329993
    ZINC000003951738    		 11 C26 H39 N O6 S InChI=1S/C26H39NO6S/c1-14
    -8-7-9-19-21(32-19)11-20(
    15(2)10-18-13-34-17(4)27-
    18)33-23(29)12-22(28)26(5
    ,6)25(31)16(3)24(14)30/h1
    0,13-14,16,19-22,24,28,30
    H,7-9,11-12H2,1-6H3/b15-1
    0+/t14-,16+,19+,20-,21-,2
    2-,24-/m0/s1;
    HESCAJZNRMSMJG-KKQRBIROSA-N    		 O=C1C(C)C(O)C(C)CCCC3OC3CC(OC(=O)CC(O)C1
    (C)C)/C(=C/c2nc(sc2)C)C; Cc1nc(cs1)C=C(C
    )C2CC3C(O3)CCCC(C(C(C(=O)C(C(CC(=O)O2)O)
    (C)C)C)O)C; C[CH]1CCC[CH]2O[CH]2C[CH](OC
    (=O)C[CH](O)C(C)(C)C(=O)[CH](C)[CH]1O)C(
    C)=Cc3csc(C)n3; Cc1nc(cs1)/C=C(\C)/[C@@H
    ]2C[C@H]3[C@H](O3)CCC[C@@H]([C@@H]([C@H]
    (C(=O)C([C@H](CC(=O)O2)O)(C)C)C)O)C; C[C
    @H]1CCC[C@H]2O[C@H]2C[C@H](OC(=O)C[C@H](
    O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(/C)=C/c3
    csc(C)n3    		 EPOTHILONE A
    18936
    EP0
    ZINC000058632259    		 4 C17 H28 N2 O7 InChI=1S/C17H28N2O7/c1-4-
    10(3)14(15(22)19-8-6-7-11
    (19)16(23)24)18-13(21)9-1
    2(20)17(25)26-5-2/h10-12,
    14,20H,4-9H2,1-3H3,(H,18,
    21)(H,23,24)/t10-,11-,12+
    ,14-/m0/s1;
    XMBVSOIOHZNPHI-FMSGJZPZSA-N    		 CCOC(=O)[CH](O)CC(=O)N[CH]([CH](C)CC)C(=
    O)N1CCC[CH]1C(O)=O; CCOC(=O)[C@H](O)CC(=
    O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(
    O)=O; O=C(O)C1N(C(=O)C(NC(=O)CC(O)C(=O)O
    CC)C(C)CC)CCC1; CCC(C)C(C(=O)N1CCCC1C(=O
    )O)NC(=O)CC(C(=O)OCC)O; CC[C@H](C)[C@@H]
    (C(=O)N1CCC[C@H]1C(=O)O)NC(=O)C[C@H](C(=
    O)OCC)O    		 N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L-proline;
    epoxy succinyl inhibitor
    18937
    EP1
    ZINC000019370281    		 14 C9 H20 N2 O4 S InChI=1S/C9H20N2O4S/c12-8
    -7-11-5-3-10(4-6-11)2-1-9
    -16(13,14)15/h12H,1-9H2,(
    H,13,14,15);
    OWXMKDGYPWMGEB-UHFFFAOYSA-N    		 OCCN1CCN(CCC[S](O)(=O)=O)CC1; C1CN(CCN1C
    CCS(=O)(=O)O)CCO; O=S(=O)(O)CCCN1CCN(CCO
    )CC1    		 3-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]PROPANE-1-SULFONIC ACID
    18938
    EP2
    CHEMBL1232542
    ZINC000014961508    		 2 C26 H41 N5 O10 InChI=1S/C26H41N5O10/c1-1
    3(2)9-15(22(34)28-11-18(3
    2)27-12-19(33)40-5)29-23(
    35)20-21(41-20)24(36)30-1
    6(10-14(3)4)25(37)31-8-6-
    7-17(31)26(38)39/h13-17,2
    0-21H,6-12H2,1-5H3,(H,27,
    32)(H,28,34)(H,29,35)(H,3
    0,36)(H,38,39)/t15-,16-,1
    7-,20-,21-/m0/s1;
    LLLKOFOBLVPXQZ-RNEDXHKXSA-N    		 COC(=O)CNC(=O)CNC(=O)[CH](CC(C)C)NC(=O)[
    CH]1O[CH]1C(=O)N[CH](CC(C)C)C(=O)N2CCC[C
    H]2C(O)=O; CC(C)CC(C(=O)NCC(=O)NCC(=O)OC
    )NC(=O)C1C(O1)C(=O)NC(CC(C)C)C(=O)N2CCCC
    2C(=O)O; CC(C)C[C@@H](C(=O)NCC(=O)NCC(=O
    )OC)NC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H](C
    C(C)C)C(=O)N2CCC[C@H]2C(=O)O; O=C(NC(C(=
    O)N1C(C(=O)O)CCC1)CC(C)C)C2OC2C(=O)NC(C(
    =O)NCC(=O)NCC(=O)OC)CC(C)C; COC(=O)CNC(=
    O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H
    ]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(
    O)=O    		 methyl N-[(2S)-4-{[(1S)-1-{[(2S)-2-carboxypyrrolidin-1-yl]carbonyl}-3-methylbutyl]amino}-2-hydroxy-4-oxobutanoyl]-L-leucylglycylglycinate;
    NS-134
    18939
    EP4
    CHEMBL472733
    ZINC000040914070    		 1 C12 H18 N6 O3 InChI=1S/C12H18N6O3/c1-17
    (2)3-6-8(19)9(20)12(21-6)
    18-5-16-7-10(13)14-4-15-1
    1(7)18/h4-6,8-9,12,19-20H
    ,3H2,1-2H3,(H2,13,14,15)/
    t6-,8-,9-,12-/m1/s1;
    SLNWRDWGFHZRAQ-WOUKDFQISA-N    		 CN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cn
    c3c(N)ncnc23; n2c1c(ncnc1n(c2)C3OC(C(O)C
    3O)CN(C)C)N; CN(C)C[C@@H]1[C@H]([C@H]([C
    @@H](O1)n2cnc3c2ncnc3N)O)O; CN(C)CC1C(C(
    C(O1)n2cnc3c2ncnc3N)O)O; CN(C)C[CH]1O[CH
    ]([CH](O)[CH]1O)n2cnc3c(N)ncnc23    		 5'-deoxy-5'-(dimethylamino)adenosine
    18940
    EP5    		 1 C23 H26 N5 O2 InChI=1S/C23H25N5O2/c24-8
    -7-18-15-26-22-6-5-20(13-
    21(18)22)30-16-23(29)28-1
    1-9-27(10-12-28)19-3-1-17
    (14-25)2-4-19/h1-6,13,15,
    26H,7-12,16,24H2/p+1;
    SOHCKWZVTCTQBG-UHFFFAOYSA-O    		 [NH3+]CCc1c[nH]c2ccc(OCC(=O)N3CCN(CC3)c4
    ccc(cc4)C#N)cc12; c1cc(ccc1C#N)N2CCN(CC2
    )C(=O)COc3ccc4c(c3)c(c[nH]4)CC[NH3+]    		 2-[5-[2-[4-(4-cyanophenyl)piperazin-1-yl]-2-oxidanylidene-ethoxy]-1~{H}-indol-3-yl]ethylazanium
    18941
    EP6
    CHEMBL3414626
    DB12920
    ZINC000168212088    		 1 C30 H42 N8 O3 InChI=1S/C30H42N8O3/c1-16
    (2)37(13-22-25(39)26(40)2
    9(41-22)38-15-34-24-27(31
    )32-14-33-28(24)38)19-10-
    17(11-19)6-9-23-35-20-8-7
    -18(30(3,4)5)12-21(20)36-
    23/h7-8,12,14-17,19,22,25
    -26,29,39-40H,6,9-11,13H2
    ,1-5H3,(H,35,36)(H2,31,32
    ,33)/t17-,19+,22-,25-,26-
    ,29-/m1/s1;
    LXFOLMYKSYSZQS-LURJZOHASA-N    		 CC(C)N(CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C4
    CC(C4)CCc5[nH]c6ccc(cc6n5)C(C)(C)C; CC(C
    )N(C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)n
    cnc23)[CH]4C[CH](CCc5[nH]c6ccc(cc6n5)C(C
    )(C)C)C4; CC(C)N(C[C@@H]1[C@H]([C@H]([C@
    @H](O1)n2cnc3c2ncnc3N)O)O)C4CC(C4)CCc5[n
    H]c6ccc(cc6n5)C(C)(C)C; CC(C)N(C[C@H]1O[
    C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[
    C@H]4C[C@@H](CCc5[nH]c6ccc(cc6n5)C(C)(C)
    C)C4; n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(C(
    C)C)C6CC(CCc5nc4cc(ccc4n5)C(C)(C)C)C6)N    		 5'-[{cis-3-[2-(5-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl}(propan-2-yl)amino]-5'-deoxyadenosine
    18942
    EP7
    CHEMBL4161432    		 4 C22 H22 Cl N5 O2 InChI=1S/C22H22ClN5O2/c1-
    12(2)11-24-22(29)14-5-8-1
    8-19(9-14)28-20(13(3)25-1
    8)26-27-21(28)16-10-15(30
    -4)6-7-17(16)23/h5-10,12H
    ,11H2,1-4H3,(H,24,29);
    FAIPSSKYXVXTPM-UHFFFAOYSA-N    		 Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCC(C)C)c4cc
    (ccc4Cl)OC; COc1ccc(Cl)c(c1)c2nnc3n2c4cc
    (ccc4nc3C)C(=O)NCC(C)C; c2c(ccc3nc(C)c4n
    nc(c1c(Cl)ccc(c1)OC)n4c23)C(NCC(C)C)=O    		 1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
    18943
    EP8    		 4 C21 H19 N3 O3 InChI=1S/C21H19N3O3/c25-2
    1(26)18-14-23-24(16-8-2-1
    -3-9-16)20(18)27-12-6-7-1
    5-13-22-19-11-5-4-10-17(1
    5)19/h1-5,8-11,13-14,22H,
    6-7,12H2,(H,25,26);
    KHUCHDHRSOJGSA-UHFFFAOYSA-N    		 OC(=O)c1cnn(c2ccccc2)c1OCCCc3c[nH]c4cccc
    c34; c1ccc(cc1)n2c(c(cn2)C(=O)O)OCCCc3c[
    nH]c4c3cccc4    		 5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid
    18944
    EP9
    ZINC000066166865    		 4 C30 H41 N3 O7 InChI=1S/C30H41N3O7/c1-19
    (2)14-25(28(37)31-24(27(3
    6)17-34)16-21-10-12-23(35
    )13-11-21)32-29(38)26(15-
    20(3)4)33-30(39)40-18-22-
    8-6-5-7-9-22/h5-13,17,19-
    20,24-27,35-36H,14-16,18H
    2,1-4H3,(H,31,37)(H,32,38
    )(H,33,39)/t24-,25-,26-,2
    7+/m0/s1;
    PAKIBQXHXYRZNI-YIPNQBBMSA-N    		 CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C
    C(C)C)C(=O)N[CH](Cc2ccc(O)cc2)[CH](O)C=O
    ; O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(Cc2c
    cc(O)cc2)C(O)C=O)CC(C)C)CC(C)C; CC(C)C[C
    @H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C
    )C(=O)N[C@@H](Cc2ccc(O)cc2)[C@H](O)C=O;
    CC(C)CC(C(=O)NC(Cc1ccc(cc1)O)C(C=O)O)NC(
    =O)C(CC(C)C)NC(=O)OCc2ccccc2; CC(C)C[C@@
    H](C(=O)N[C@@H](Cc1ccc(cc1)O)[C@@H](C=O)
    O)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2    		 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-L-leucinamide;
    Z-Leu-Leu-TyrCOCHO, hemiketal form
    18945
    EPA
    CHEMBL460026
    DB00159
    ZINC000004474603    		 11 C20 H30 O2 InChI=1S/C20H30O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-19-20(21)22
    /h3-4,6-7,9-10,12-13,15-1
    6H,2,5,8,11,14,17-19H2,1H
    3,(H,21,22)/b4-3-,7-6-,10
    -9-,13-12-,16-15-;
    JAZBEHYOTPTENJ-JLNKQSITSA-N    		 CCC=CCC=CCC=CCC=CCC=CCCCC(O)=O; CCC=CCC=
    CCC=CCC=CCC=CCCCC(=O)O; CC\C=C/C/C=C\C\C
    =C/C/C=C\C\C=C/CCCC(O)=O; O=C(O)CCC\C=C/
    C\C=C/C\C=C/C\C=C/C\C=C/CC; CC\C=C/C\C=C
    /C\C=C/C\C=C/C\C=C/CCCC(=O)O    		 5,8,11,14,17-EICOSAPENTAENOIC ACID
    18946
    EPB
    CHEMBL94657
    DB03010
    ZINC000003951737    		 3 C27 H41 N O6 S InChI=1S/C27H41NO6S/c1-15
    -9-8-10-27(7)22(34-27)12-
    20(16(2)11-19-14-35-18(4)
    28-19)33-23(30)13-21(29)2
    6(5,6)25(32)17(3)24(15)31
    /h11,14-15,17,20-22,24,29
    ,31H,8-10,12-13H2,1-7H3/b
    16-11+/t15-,17+,20-,21-,2
    2-,24-,27+/m0/s1;
    QXRSDHAAWVKZLJ-PVYNADRNSA-N    		 Cc1nc(cs1)C=C(C)C2CC3C(O3)(CCCC(C(C(C(=O
    )C(C(CC(=O)O2)O)(C)C)C)O)C)C; C[C@H]1CCC
    [C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(
    C)(C)C(=O)[C@H](C)[C@H]1O)\C(C)=C\c3csc(
    C)n3; Cc1nc(cs1)\C=C(/C)\[C@@H]2C[C@H]3[
    C@](O3)(CCC[C@@H]([C@@H]([C@H](C(=O)C([C
    @H](CC(=O)O2)O)(C)C)C)O)C)C; O=C1C(C)C(O
    )C(C)CCCC3(OC3CC(OC(=O)CC(O)C1(C)C)/C(=C
    /c2nc(sc2)C)C)C; C[CH]1CCC[C]2(C)O[CH]2C
    [CH](OC(=O)C[CH](O)C(C)(C)C(=O)[CH](C)[C
    H]1O)C(C)=Cc3csc(C)n3    		 7,11-DIHYDROXY-8,8,10,12,16-PENTAMETHYL-3-[1-METHYL-2-(2-METHYL-THIAZOL-4-YL)VINYL]-4,17-DIOXABICYCLO[14.1.0]HEPTADECANE-5,9-DIONE;
    EPOTHILONE B
    18947
    EPC
    ZINC000038179888    		 9 C10 H16 N2 O8 P2 InChI=1S/C10H16N2O8P2/c1-
    6-10(13)9(4-12-7(2)21(14,
    15)16)8(3-11-6)5-20-22(17
    ,18)19/h3-4,7,13H,5H2,1-2
    H3,(H2,14,15,16)(H2,17,18
    ,19)/b12-4+/t7-/m0/s1;
    WCUQNAKNQCJAKL-MNOXCQKJSA-N    		 C[C@@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)[
    P](O)(O)=O; Cc1c(c(c(cn1)COP(=O)(O)O)C=N
    C(C)P(=O)(O)O)O; C[CH](N=Cc1c(O)c(C)ncc1
    CO[P](O)(O)=O)[P](O)(O)=O; O=P(O)(O)OCc1
    cnc(c(O)c1/C=N/C(C)P(=O)(O)O)C; Cc1c(c(c
    (cn1)COP(=O)(O)O)\C=N\[C@H](C)P(=O)(O)O)
    O    		 (1S)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYLENE)AMINO]ETHYLPHOSPHONIC ACID
    18948
    EPD
    CHEMBL96172
    DB01873
    ZINC000003951739    		 2 C27 H41 N O5 S InChI=1S/C27H41NO5S/c1-16
    -9-8-10-17(2)25(31)19(4)2
    6(32)27(6,7)23(29)14-24(3
    0)33-22(12-11-16)18(3)13-
    21-15-34-20(5)28-21/h11,1
    3,15,17,19,22-23,25,29,31
    H,8-10,12,14H2,1-7H3/b16-
    11-,18-13+/t17-,19+,22-,2
    3-,25-/m0/s1;
    XOZIUKBZLSUILX-GIQCAXHBSA-N    		 Cc1nc(cs1)/C=C(\C)/[C@@H]2C/C=C(\CCC[C@@
    H]([C@@H]([C@H](C(=O)C([C@H](CC(=O)O2)O)
    (C)C)C)O)C)/C; O=C1C(C)C(O)C(C)CCCC(=CCC
    (OC(=O)CC(O)C1(C)C)/C(=C/c2nc(sc2)C)C)C;
    Cc1nc(cs1)C=C(C)C2CC=C(CCCC(C(C(C(=O)C(
    C(CC(=O)O2)O)(C)C)C)O)C)C; C[CH]1CCCC(=C
    C[CH](OC(=O)C[CH](O)C(C)(C)C(=O)[CH](C)[
    CH]1O)C(C)=Cc2csc(C)n2)C; C[C@H]1CCCC(=C
    \C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H]
    (C)[C@H]1O)\C(C)=C\c2csc(C)n2)/C    		 EPOTHILONE D
    18949
    EPE
    CHEMBL1232545
    DB16872
    ZINC000019203136    		 79 C8 H18 N2 O4 S InChI=1S/C8H18N2O4S/c11-7
    -5-9-1-3-10(4-2-9)6-8-15(
    12,13)14/h11H,1-8H2,(H,12
    ,13,14);
    JKMHFZQWWAIEOD-UHFFFAOYSA-N    		 O=S(=O)(O)CCN1CCN(CCO)CC1; C1CN(CCN1CCO)
    CCS(=O)(=O)O; OCCN1CCN(CC1)CC[S](O)(=O)=
    O    		 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID;
    HEPES
    18950
    EPG    		 5 C9 H16 O7 InChI=1S/C9H16O7/c10-1-5-
    6(11)7(12)8(13)9(16-5)15-
    3-4-2-14-4/h4-13H,1-3H2/t
    4-,5-,6-,7+,8-,9+/m1/s1;
    NXJZWOCFSMYDAS-NZJLWHDDSA-N    		 C1[C@@H](O1)CO[C@@H]2[C@@H]([C@H]([C@@H]
    ([C@H](O2)CO)O)O)O; C1C(O1)COC2C(C(C(C(O
    2)CO)O)O)O; OC[CH]1O[CH](OC[CH]2CO2)[CH]
    (O)[CH](O)[CH]1O; O(CC1OC1)C2OC(C(O)C(O)
    C2O)CO; OC[C@H]1O[C@H](OC[C@H]2CO2)[C@H]
    (O)[C@@H](O)[C@@H]1O    		 (2R)-oxiran-2-ylmethyl alpha-D-glucopyranoside;
    2-HYDROXYMETHYL-6-OXIRANYLMETHOXY-TETRAHYDRO-PYRAN-3,4,5-TRIOL;
    2,3-EPOXYPROPYL-ALPHA-D-GLUCOPYRANOSIDE;
    (2R)-oxiran-2-ylmethyl alpha-D-glucoside;
    (2R)-oxiran-2-ylmethyl D-glucoside;
    (2R)-oxiran-2-ylmethyl glucoside
    18951
    EPH
    DB03047    		 70 C39 H68 N O8 P InChI=1S/C39H68NO8P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    1-23-25-27-29-31-38(41)45
    -35-37(36-47-49(43,44)46-
    34-33-40)48-39(42)32-30-2
    8-26-24-22-19-16-14-12-10
    -8-6-4-2/h3,5,8,10-11,13-
    14,16,18,20,37H,4,6-7,9,1
    2,15,17,19,21-36,40H2,1-2
    H3,(H,43,44)/b5-3+,10-8+,
    13-11?,16-14+,20-18+/t37-
    /m1/s1;
    MABRTXOVHMDVAT-AAEGOEIASA-N    		 CCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)
    CCCCCC\C=C\CC\C=C\CC\C=C\C)CO[P@@](O)(=O
    )OCCN; O=C(OCC(OC(=O)CCCCCCC/C=C/C/C=C/C
    CC)COP(=O)(OCCN)O)CCCCCC/C=C/CC/C=C/CC/C
    =C/C; CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CC
    CCCCC=CCCC=CCCC=CC)COP(=O)(O)OCCN; CCCC=
    CCC=CCCCCCCCC(=O)O[CH](COC(=O)CCCCCCC=CC
    CC=CCCC=CC)CO[P](O)(=O)OCCN; CCCC=CCC=CC
    CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC=CCCC=CC
    CC=CC)CO[P@](=O)(O)OCCN    		 L-ALPHA-PHOSPHATIDYL-BETA-OLEOYL-GAMMA-PALMITOYL-PHOSPHATIDYLETHANOLAMINE
    18952
    EPI
    ZINC000001748855    		 0 C7 H15 N InChI=1S/C7H15N/c1-2-7-3-
    5-8-6-4-7/h7-8H,2-6H2,1H3;
    KWHPWBXOLZTZMJ-UHFFFAOYSA-N    		 CCC1CCNCC1; N1CCC(CC)CC1 4-ETHYLPIPERIDINE
    18953
    EPJ
    CHEMBL298826
    DB07720
    ZINC000000402872    		 143 C11 H13 Cl N2 InChI=1S/C11H13ClN2/c12-1
    1-4-1-7(6-13-11)9-5-8-2-3
    -10(9)14-8/h1,4,6,8-10,14
    H,2-3,5H2/t8-,9+,10+/m0/s
    1;
    NLPRAJRHRHZCQQ-IVZWLZJFSA-N    		 Clc1ccc(cn1)[C@H]2C[C@@H]3CC[C@H]2N3; Cl
    c1ncc(cc1)C3CC2NC3CC2; c1cc(ncc1C2CC3CCC
    2N3)Cl; Clc1ccc(cn1)[CH]2C[CH]3CC[CH]2N3
    ; c1cc(ncc1[C@H]2C[C@@H]3CC[C@H]2N3)Cl    		 EPIBATIDINE;
    (2R)-2-(6-CHLOROPYRIDIN-3-YL)-7-AZABICYCLO[2.2.1]HEPTANE
    18954
    EPK
    CHEMBL3403358
    ZINC000230839154    		 1 C16 H18 N4 O S InChI=1S/C16H18N4OS/c1-4-
    20-15(21)14-13(19-16(20)1
    8-10(2)3)12(9-22-14)11-6-
    5-7-17-8-11/h5-10H,4H2,1-
    3H3,(H,18,19);
    TZXUAKHZPAHOMA-UHFFFAOYSA-N    		 CCN1C(=O)c2c(c(cs2)c3cccnc3)N=C1NC(C)C;
    O=C1c2scc(c2N=C(N1CC)NC(C)C)c3cccnc3; CC
    N1C(=O)c2scc(c3cccnc3)c2N=C1NC(C)C    		 3-ethyl-2-(propan-2-ylamino)-7-(pyridin-3-yl)thieno[3,2-d]pyrimidin-4(3H)-one
    18955
    EPL
    CHEMBL1232549
    DB07721
    ZINC000016052490    		 3 C11 H17 O5 P InChI=1S/C11H17O5P/c1-4-1
    4-17(12,15-5-2)16-11-8-6-
    10(13-3)7-9-11/h6-9H,4-5H
    2,1-3H3;
    GDWXALVJBAAUJN-UHFFFAOYSA-N    		 CCO[P](=O)(OCC)Oc1ccc(OC)cc1; O=P(Oc1ccc
    (OC)cc1)(OCC)OCC; CCOP(=O)(OCC)Oc1ccc(cc
    1)OC    		 DIETHYL 4-METHOXYPHENYL PHOSPHATE
    18956
    EPM    		 2 C21 H41 N O3 S InChI=1S/C21H41NO3S/c1-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-20(23)22-19(21(24
    )25)17-18-26-2/h19H,3-18H
    2,1-2H3,(H,22,23)(H,24,25
    )/t19-/m0/s1;
    FCVASHHBGGKTGT-IBGZPJMESA-N    		 CCCCCCCCCCCCCCCC(=O)N[CH](CCSC)C(O)=O; C
    CCCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O; CCCCC
    CCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)O; O=C(
    NC(C(=O)O)CCSC)CCCCCCCCCCCCCCC; CCCCCCCC
    CCCCCCCC(=O)N[C@@H](CCSC)C(O)=O    		 N-PALMITOYL-L-METHIONINE
    18957
    EPN
    DB07722    		 1 C9 H11 N O4 InChI=1S/C9H11NO4/c11-6-1
    -7-14-9-4-2-8(3-5-9)10(12
    )13/h2-5,11H,1,6-7H2;
    XHRNQMMJGWBTBU-UHFFFAOYSA-N    		 OCCCOc1ccc(cc1)[N+]([O-])=O; c1cc(ccc1[N
    +](=O)[O-])OCCCO; [O-][N+](=O)c1ccc(OCCC
    O)cc1    		 3-(4-NITRO-PHENOXY)-PROPAN-1-OL
    18958
    EPO
    ZINC000000901749    		 0 C4 H4 O5 InChI=1S/C4H4O5/c5-3(6)1-
    2(9-1)4(7)8/h1-2H,(H,5,6)
    (H,7,8)/t1-,2-/m1/s1;
    DCEMCPAKSGRHCN-JCYAYHJZSA-N    		 OC(=O)[C@@H]1O[C@H]1C(O)=O; O=C(O)C1OC1C
    (=O)O; OC(=O)[CH]1O[CH]1C(O)=O; [C@@H]1(
    C(O1)C(=O)O)C(=O)O; C1(C(O1)C(=O)O)C(=O)
    O    		 (2R,3R)-oxirane-2,3-dicarboxylic acid
    18959
    EPQ
    ZINC000058631539    		 0 C8 H15 F N2 O2 InChI=1S/C8H15FN2O2/c1-11
    (2)8(13)4-3-6(10)7(12)5-9
    /h6H,3-5,10H2,1-2H3/t6-/m
    0/s1;
    UABSEKWZZVEQPX-LURJTMIESA-N    		 CN(C)C(=O)CC[C@@H](C(=O)CF)N; CN(C)C(=O)
    CC[C@H](N)C(=O)CF; CN(C)C(=O)CCC(C(=O)CF
    )N; CN(C)C(=O)CC[CH](N)C(=O)CF    		 (4S)-4-amino-6-fluoro-N,N-dimethyl-5-oxohexanamide
    18960
    EPR    		 5 C15 H13 N O3 S2 InChI=1S/C15H13NO3S2/c1-1
    0(7-11-5-3-2-4-6-11)8-12-
    14(19)16(9-13(17)18)15(20
    )21-12/h2-8H,9H2,1H3,(H,1
    7,18)/b10-7+,12-8?;
    CHNUOJQWGUIOLD-KEBJEMEDSA-N    		 CC(=Cc1ccccc1)C=C2C(=O)N(C(=S)S2)CC(=O)O
    ; CC(=C\c1ccccc1)/C=C2/SC(=S)N(CC(O)=O)C
    2=O; C/C(=C\c1ccccc1)/C=C2C(=O)N(C(=S)S2
    )CC(=O)O; S=C1S/C(C(=O)N1CC(=O)O)=C/C(=C
    /c2ccccc2)C; CC(=Cc1ccccc1)C=C2SC(=S)N(C
    C(O)=O)C2=O    		 {5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid;
    Epalrestat
    18961
    EPS
    CHEMBL317037    		 5 C10 H13 O10 P InChI=1S/C10H13O10P/c1-4(
    9(12)13)19-6-2-5(10(14)15
    )3-7(8(6)11)20-21(16,17)1
    8/h3,6-8,11H,1-2H2,(H,12,
    13)(H,14,15)(H2,16,17,18)
    /t6-,7-,8+/m1/s1;
    QUTYKIXIUDQOLK-PRJMDXOYSA-N    		 C=C(C(=O)O)O[C@@H]1CC(=C[C@H]([C@H]1O)OP
    (=O)(O)O)C(=O)O; C=C(C(=O)O)OC1CC(=CC(C1
    O)OP(=O)(O)O)C(=O)O; O[C@H]1[C@@H](CC(=C
    [C@H]1O[P](O)(O)=O)C(O)=O)OC(=C)C(O)=O;
    O[CH]1[CH](CC(=C[CH]1O[P](O)(O)=O)C(O)=O
    )OC(=C)C(O)=O; O=C(O)C1=CC(OP(=O)(O)O)C(
    O)C(O/C(C(=O)O)=C)C1    		 5-[(1-CARBOXYVINYL)OXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID;
    5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE
    18962
    EPT
    CHEMBL149752
    DB03941
    ZINC000002012798    		 1 C13 H20 O InChI=1S/C13H20O/c1-2-3-4
    -5-6-7-12-8-10-13(14)11-9
    -12/h8-11,14H,2-7H2,1H3;
    KNDDEFBFJLKPFE-UHFFFAOYSA-N    		 Oc1ccc(cc1)CCCCCCC; CCCCCCCc1ccc(cc1)O;
    CCCCCCCc1ccc(O)cc1    		 HEPTANYL-P-PHENOL
    18963
    EPU
    ZINC000024684039    		 44 C20 H29 N3 O19 P2 InChI=1S/C20H29N3O19P2/c1
    -7(18(30)31)38-16-12(21-8
    (2)25)19(40-9(5-24)14(16)
    28)41-44(35,36)42-43(33,3
    4)37-6-10-13(27)15(29)17(
    39-10)23-4-3-11(26)22-20(
    23)32/h3-4,9-10,12-17,19,
    24,27-29H,1,5-6H2,2H3,(H,
    21,25)(H,30,31)(H,33,34)(
    H,35,36)(H,22,26,32)/t9-,
    10-,12-,13-,14-,15-,16-,1
    7-,19-/m1/s1;
    BEGZZYPUNCJHKP-DBYWSUQTSA-N    		 CC(=O)N[CH]1[CH](O[CH](CO)[CH](O)[CH]1OC
    (=C)C(O)=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2
    O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O; CC(
    =O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C
    (C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=C)C(=
    O)O; CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[
    C@@H]1O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2
    [C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)
    O)CO)O)OC(=C)C(=O)O; O=P(OC1OC(C(O)C(O/C
    (=C)C(=O)O)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3
    OC(N2C=CC(=O)NC2=O)C(O)C3O; CC(=O)N[C@H]
    1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C
    (O)=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O
    [C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O    		 URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL) BUTYRIC ACID;
    ENOLPYRUVYL-URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
    18964
    EPV
    CHEMBL4159391    		 4 C25 H28 Cl N5 O2 InChI=1S/C25H28ClN5O2/c1-
    14(2)13-27-24(32)16-7-10-
    20-21(11-16)31-22(15(3)28
    -20)29-30-23(31)18-12-17(
    8-9-19(18)26)33-25(4,5)6/
    h7-12,14H,13H2,1-6H3,(H,2
    7,32);
    NVNCEIGVCOOARY-UHFFFAOYSA-N    		 c1c(ccc2nc(C)c3nnc(n3c12)c4cc(ccc4Cl)OC(
    C)(C)C)C(NCC(C)C)=O; Cc1c2nnc(n2c3cc(ccc
    3n1)C(=O)NCC(C)C)c4cc(ccc4Cl)OC(C)(C)C;
    CC(C)CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4cc
    (OC(C)(C)C)ccc4Cl    		 1-(5-tert-butoxy-2-chlorophenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
    18965
    EPW    		 8 C17 H30 N2 O7 InChI=1S/C17H30N2O7/c1-7(
    2)10(16(23)24)13(20)15(22
    )18-11(8(3)4)14(21)19-12(
    9(5)6)17(25)26/h7-13,20H,
    1-6H3,(H,18,22)(H,19,21)(
    H,23,24)(H,25,26)/t10-,11
    -,12-,13+/m0/s1;
    AEDSWBBILSEDHQ-ZDEQEGDKSA-N    		 CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C
    @H](C(C)C)C(O)=O)C(C)C)C(O)=O; CC(C)[CH]
    (NC(=O)[CH](NC(=O)[CH](O)[CH](C(C)C)C(O)
    =O)C(C)C)C(O)=O; CC(C)C(C(C(=O)NC(C(C)C)
    C(=O)NC(C(C)C)C(=O)O)O)C(=O)O; CC(C)[C@@
    H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]
    (C(C)C)C(=O)O)O)C(=O)O    		 Cystargolide B- bound form
    18966
    EPY
    DB03706
    ZINC000012503844    		 4 C19 H26 N4 O10 S InChI=1S/C19H26N4O10S/c20
    -14(19(29)30)5-6-16(25)22
    -15(18(28)21-7-17(26)27)1
    0-34-13(8-24)9-33-12-3-1-
    11(2-4-12)23(31)32/h1-4,1
    3-15,24H,5-10,20H2,(H,21,
    28)(H,22,25)(H,26,27)(H,2
    9,30)/t13-,14-,15-/m0/s1;
    YWXHXYSGHBAIBL-KKUMJFAQSA-N    		 O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC(CO
    c1ccc(cc1)[N+]([O-])=O)CO; c1cc(ccc1[N+]
    (=O)[O-])OC[C@H](CO)SC[C@@H](C(=O)NCC(=O
    )O)NC(=O)CC[C@@H](C(=O)O)N; c1cc(ccc1[N+
    ](=O)[O-])OCC(CO)SCC(C(=O)NCC(=O)O)NC(=O
    )CCC(C(=O)O)N; N[CH](CCC(=O)N[CH](CS[CH]
    (CO)COc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)
    =O)C(O)=O; N[C@@H](CCC(=O)N[C@@H](CS[C@@
    H](CO)COc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(
    O)=O)C(O)=O    		 1-HYDROXY-2-S-GLUTATHIONYL-3-PARA-NITROPHENOXY-PROPANE
    18967
    EPZ
    ZINC000008551287    		 40 C20 H31 N3 O19 P2 InChI=1S/C20H31N3O19P2/c1
    -7(18(30)31)38-16-12(21-8
    (2)25)19(40-9(5-24)14(16)
    28)41-44(35,36)42-43(33,3
    4)37-6-10-13(27)15(29)17(
    39-10)23-4-3-11(26)22-20(
    23)32/h3-4,7,9-10,12-17,1
    9,24,27-29H,5-6H2,1-2H3,(
    H,21,25)(H,30,31)(H,33,34
    )(H,35,36)(H,22,26,32)/t7
    -,9-,10-,12-,13-,14-,15-,
    16-,17-,19-/m1/s1;
    NQBRVZNDBBMBLJ-MQTLHLSBSA-N    		 O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP
    (=O)(OC3OC(C(O)C(OC(C(=O)O)C)C3NC(=O)C)C
    O)O)O; C[CH](O[CH]1[CH](O)[CH](CO)O[CH](
    O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](
    O)[CH]2O)N3C=CC(=O)NC3=O)[CH]1NC(C)=O)C(
    O)=O; C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O
    [C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@
    H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@
    H]1NC(C)=O)C(O)=O; CC(C(=O)O)OC1C(C(OC(C
    1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C
    =CC(=O)NC3=O)O)O)NC(=O)C; C[C@H](C(=O)O)
    O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O
    [P@](=O)(O)O[P@](=O)(O)OC[C@@H]2[C@H]([C
    @H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)
    C    		 (2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid
    18968
    EQ0    		 0 C11 H15 N4 O8 P InChI=1S/C11H15N4O8P/c12-
    6-1-4(16)7-10(14-6)15(3-1
    3-7)11-9(18)8(17)5(23-11)
    2-22-24(19,20)21/h1,3,5,8
    -9,11,17-18H,2H2,(H3,12,1
    4,16)(H2,19,20,21)/t5-,8-
    ,9-,11-/m1/s1;
    RKVDRBUBGMVIFI-MGUDNFKCSA-N    		 c1c(c2c(nc1N)n(cn2)[C@H]3[C@@H]([C@@H]([
    C@H](O3)COP(=O)(O)O)O)O)O; Nc1cc(O)c2ncn
    ([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C
    @H]3O)c2n1; Nc1cc(O)c2ncn([CH]3O[CH](CO[
    P](O)(O)=O)[CH](O)[CH]3O)c2n1; c1c(c2c(n
    c1N)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)O    		 [(2~{R},3~{S},4~{R},5~{R})-5-(5-azanyl-7-oxidanyl-imidazo[4,5-b]pyridin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
    18969
    EQ1    		 0 C23 H30 N13 O14 P2 InChI=1S/C23H29N13O14P2/c
    24-21-29-15-9(17(41)31-21
    )27-5-33(15)19-13(39)11(3
    7)7(49-19)3-47-51(43,44)3
    5-1-2-36(23(35)26)52(45,4
    6)48-4-8-12(38)14(40)20(5
    0-8)34-6-28-10-16(34)30-2
    2(25)32-18(10)42/h1-2,5-8
    ,11-14,19-20,26,37-40H,3-
    4H2,(H8,24,25,29,30,31,32
    ,41,42,43,44,45,46)/p+1/t
    7-,8-,11-,12-,13-,14-,19-
    ,20-/m1/s1;
    NQKWYRRUFGLPHK-XPWFQUROSA-O    		 NC1=Nc2c(ncn2C2OC(COP(=O)(O)[n+]3ccn(c3N
    )P(=O)(O)OCC3OC(n4cnc5c4N=C(N)NC5=O)C(O)
    C3O)C(O)C2O)C(=O)N1; c1c[n+](c(n1P(=O)(O
    )OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3
    N=C(NC4=O)N)O)O)N)P(=O)(O)OC[C@@H]5[C@H]
    ([C@H]([C@@H](O5)n6cnc7c6N=C(NC7=O)N)O)O
    ; NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](
    O)(=O)n4cc[n+](c4N)[P](O)(=O)OC[CH]5O[CH
    ]([CH](O)[CH]5O)n6cnc7C(=O)NC(=Nc67)N)[C
    H](O)[CH]3O; c1c[n+](c(n1P(=O)(O)OCC2C(C
    (C(O2)n3cnc4c3N=C(NC4=O)N)O)O)N)P(=O)(O)
    OCC5C(C(C(O5)n6cnc7c6N=C(NC7=O)N)O)O; NC
    1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O
    )(=O)n4cc[n+](c4N)[P](O)(=O)OC[C@H]5O[C@
    H]([C@H](O)[C@@H]5O)n6cnc7C(=O)NC(=Nc67)
    N)[C@@H](O)[C@H]3O    		 2-amino-1-[(R)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-3-[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium
    18970
    EQ2
    CHEMBL1682930    		 10 C14 H10 N2 O3 InChI=1S/C14H10N2O3/c1-7(
    17)12-13-9(6-11(16-12)14(
    18)19)8-4-2-3-5-10(8)15-1
    3/h2-6,15H,1H3,(H,18,19);
    RMLMLEMGHAUXDM-UHFFFAOYSA-N    		 CC(=O)c1nc(cc2c1[nH]c3ccccc23)C(O)=O; CC
    (=O)c1c2c(cc(n1)C(=O)O)c3ccccc3[nH]2    		 1-ethanoyl-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid
    18971
    EQ3
    ZINC000030730103    		 12 C40 H54 O2 InChI=1S/C40H54O2/c1-29(1
    7-13-19-31(3)21-23-36-33(
    5)27-35(41)28-40(36,9)10)
    15-11-12-16-30(2)18-14-20
    -32(4)22-24-37-34(6)38(42
    )25-26-39(37,7)8/h11-24,3
    5,41H,25-28H2,1-10H3/b12-
    11+,17-13+,18-14+,23-21+,
    24-22+,29-15+,30-16+,31-1
    9+,32-20+/t35-/m1/s1;
    ZRCXVNZZDQGBQT-BANQPSJHSA-N    		 CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/
    C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(
    =O)CCC2(C)C)C)/C)/C; CC1=C(/C=C/C(C)=C/C
    =C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C
    (C)C(=O)CCC2(C)C)C(C)(C)C[C@H](O)C1; CC1
    =C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C
    )C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C; C
    C1(CC(O)CC(C)=C1[C@H]=[C@H]C(C)=[C@H][C@
    H]=[C@H]C(C)=[C@H][C@H]=[C@H][C@H]=C(C)[
    C@H]=[C@H][C@H]=C(C)[C@H]=[C@H]C=2C(CCC(
    C=2C)=O)(C)C)C; CC1=C(C=CC(C)=CC=CC(C)=C
    C=CC=C(C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)
    C)C(C)(C)C[CH](O)C1    		 (3'R)-3'-hydroxy-beta,beta-caroten-4-one;
    3'-Hydroxyechinenone;
    3'-OH-Echinenone
    18972
    EQ4    		 0 C13 H17 N8 O7 P InChI=1S/C13H17N8O7P/c14-
    12-18-9-6(10(24)19-12)17-
    4-20(9)11-8(23)7(22)5(28-
    11)3-27-29(25,26)21-2-1-1
    6-13(21)15/h1-2,4-5,7-8,1
    1,22-23H,3H2,(H2,15,16)(H
    ,25,26)(H3,14,18,19,24)/t
    5-,7-,8-,11-/m1/s1;
    UJFHHYLHXPKINK-IOSLPCCCSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P]
    (O)(=O)n4ccnc4N)[C@@H](O)[C@H]3O; P(OCC1
    OC(C(C1O)O)n3c2N=C(NC(c2nc3)=O)N)(O)(=O)
    n4ccnc4N; c1cn(c(n1)N)P(=O)(O)OCC2C(C(C(
    O2)n3cnc4c3N=C(NC4=O)N)O)O; c1cn(c(n1)N)
    P(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n
    3cnc4c3N=C(NC4=O)N)O)O; NC1=Nc2n(cnc2C(=
    O)N1)[CH]3O[CH](CO[P](O)(=O)n4ccnc4N)[CH
    ](O)[CH]3O    		 5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(hydroxy)phosphoryl]guanosine
    18973
    EQ5
    CHEMBL3422320
    ZINC000000179924    		 3 C11 H11 N O2 InChI=1S/C11H11NO2/c13-11
    (14)6-8-12-7-5-9-3-1-2-4-
    10(9)12/h1-5,7H,6,8H2,(H,
    13,14);
    OSWNOVFZARRSKM-UHFFFAOYSA-N    		 OC(=O)CCn1ccc2ccccc12; c1ccc2c(c1)ccn2CC
    C(=O)O    		 3-indol-1-ylpropanoic acid
    18974
    EQ7
    CHEMBL2012449
    ZINC000084603744    		 2 C20 H16 Cl3 N3 O4 InChI=1S/C20H16Cl3N3O4/c1
    -9(2)7-15(27)17-19(28)16-
    14(26(29)30)6-4-11(22)18(
    16)25-20(17)24-13-5-3-10(
    21)8-12(13)23/h3-6,8-9H,7
    H2,1-2H3,(H2,24,25,28);
    LRTXIQCBQIKIOH-UHFFFAOYSA-N    		 CC(C)CC(=O)C1=C(Nc2c(ccc(c2C1=O)N(=O)=O)
    Cl)Nc3ccc(cc3Cl)Cl; CC(C)CC(=O)C1=C(Nc2c
    cc(Cl)cc2Cl)Nc3c(Cl)ccc(c3C1=O)[N](=O)=O
    ; C(=O)(CC(C)C)C=2C(c1c(ccc(c1NC=2Nc3ccc
    (cc3Cl)Cl)Cl)N(=O)=O)=O    		 8-chloro-2-[(2,4-dichlorophenyl)amino]-3-(3-methylbutanoyl)-5-nitroquinolin-4(1H)-one
    18975
    EQ8    		 2 C19 H22 F3 N4 O4 S2 InChI=1S/C19H21F3N4O4S2/c
    20-19(21,22)12-10-14-16(1
    5(11-12)24-28)31-18(23-17
    (14)27)25-6-8-26(9-7-25)3
    2(29,30)13-4-2-1-3-5-13/h
    10-11,13H,1-9H2/p+1;
    VHHRHWGBLOBVLW-UHFFFAOYSA-O    		 FC(F)(F)c1cc([NH+]=O)c2SC(=NC(=O)c2c1)N3
    CCN(CC3)[S](=O)(=O)C4CCCCC4; c1c(cc(c2c1
    C(=O)N=C(S2)N3CCN(CC3)S(=O)(=O)C4CCCCC4)
    [NH+]=O)C(F)(F)F    		 [2-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxidanylidene-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]-oxidanylidene-azanium
    18976
    EQ9
    CHEMBL4444072    		 1 C22 H26 N6 O3 InChI=1S/C22H26N6O3/c1-16
    -25-21(26-31-16)17-5-7-19
    (8-6-17)30-14-4-2-3-11-27
    -12-13-28(22(27)29)18-9-1
    0-24-20(23)15-18/h5-10,15
    H,2-4,11-14H2,1H3,(H2,23,
    24);
    HBOHAJJGWJLRSS-UHFFFAOYSA-N    		 Cc1nc(no1)c2ccc(cc2)OCCCCCN3CCN(C3=O)c4c
    cnc(c4)N; Cc1onc(n1)c2ccc(OCCCCCN3CCN(C3
    =O)c4ccnc(N)c4)cc2    		 1-(2-azanylpyridin-4-yl)-3-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]pentyl]imidazolidin-2-one
    18977
    EQA
    CHEMBL449221
    ZINC000101515668    		 1 C10 H7 F O4 InChI=1S/C10H7FO4/c11-7-4
    -2-1-3-6(7)8(12)5-9(13)10
    (14)15/h1-5,13H,(H,14,15)
    /b9-5-;
    SLIWWQKPQONUEG-UITAMQMPSA-N    		 OC(=O)\C(O)=C\C(=O)c1ccccc1F; OC(=O)C(O)
    =CC(=O)c1ccccc1F; c1cccc(c1C([C@H]=C(C(O
    )=O)O)=O)F; c1ccc(c(c1)C(=O)C=C(C(=O)O)O
    )F    		 (2Z)-4-(2-fluorophenyl)-2-hydroxy-4-oxobut-2-enoic acid
    18978
    EQB    		 8 C25 H38 N2 O7 InChI=1S/C25H38N2O7/c1-7-
    16(6)18(24(31)32)21(28)23
    (30)26-19(14(2)3)22(29)27
    -20(15(4)5)25(33)34-13-17
    -11-9-8-10-12-17/h8-12,14
    -16,18-21,28H,7,13H2,1-6H
    3,(H,26,30)(H,27,29)(H,31
    ,32)/t16-,18-,19-,20-,21+
    /m0/s1;
    RMHIPIPWRGRHJG-RKFFNLMFSA-N    		 CC[C@H](C)[C@@H]([C@H](C(=O)N[C@@H](C(C)
    C)C(=O)N[C@@H](C(C)C)C(=O)OCc1ccccc1)O)C
    (=O)O; CC[CH](C)[CH]([CH](O)C(=O)N[CH](C
    (C)C)C(=O)N[CH](C(C)C)C(=O)OCc1ccccc1)C(
    O)=O; CCC(C)C(C(C(=O)NC(C(C)C)C(=O)NC(C(
    C)C)C(=O)OCc1ccccc1)O)C(=O)O; CC[C@H](C)
    [C@@H]([C@@H](O)C(=O)N[C@@H](C(C)C)C(=O)
    N[C@@H](C(C)C)C(=O)OCc1ccccc1)C(O)=O    		 (2~{S},3~{S})-3-methyl-2-[(1~{R})-2-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanylidene-1-phenylmethoxy-butan-2-yl] amino]-1-oxidanylidene-butan-2-yl]amino]-1-oxidanyl-2-oxidanylidene-ethyl]pentanoic acid;
    Cystargolide B Derivative
    18979
    EQC
    CHEMBL435734
    DB16880
    ZINC000001615344    		 2 C21 H24 O6 InChI=1S/C21H24O6/c1-24-1
    8-7-5-13(11-20(18)26-3)8-
    15-12-27-21(23)16(15)9-14
    -4-6-17(22)19(10-14)25-2/
    h4-7,10-11,15-16,22H,8-9,
    12H2,1-3H3/t15-,16+/m0/s1;
    NQWVSMVXKMHKTF-JKSUJKDBSA-N    		 COc1ccc(cc1OC)CC2COC(=O)C2Cc3ccc(c(c3)OC
    )O; COc1ccc(cc1OC)C[C@H]2COC(=O)[C@@H]2C
    c3ccc(c(c3)OC)O; COc1cc(C[C@@H]2[C@H](CO
    C2=O)Cc3ccc(OC)c(OC)c3)ccc1O; COc1cc(C[C
    H]2[CH](COC2=O)Cc3ccc(OC)c(OC)c3)ccc1O    		 Arctigenin;
    (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxy-4-oxidanyl-phenyl)methyl]oxolan-2-one
    18980
    EQD
    CHEMBL4075556    		 2 C18 H16 Cl2 N2 O2 InChI=1S/C18H16Cl2N2O2/c1
    9-17-13(18(20)15(24)10-14
    (17)23)6-7-16-21-8-9-22(1
    6)11-12-4-2-1-3-5-12/h1-5
    ,8-10,23-24H,6-7,11H2;
    VJODJXMSNZNVSM-UHFFFAOYSA-N    		 c1ccc(cc1)Cn2ccnc2CCc3c(c(cc(c3Cl)O)O)Cl
    ; Oc1cc(O)c(Cl)c(CCc2nccn2Cc3ccccc3)c1Cl
    ; c3(Cl)c(CCc1n(ccn1)Cc2ccccc2)c(Cl)c(cc
    3O)O    		 5-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dichlorobenzene-1,3-diol
    18981
    EQE    		 6 C24 H36 N2 O7 InChI=1S/C24H36N2O7/c1-13
    (2)17(23(30)31)20(27)22(2
    9)25-18(14(3)4)21(28)26-1
    9(15(5)6)24(32)33-12-16-1
    0-8-7-9-11-16/h7-11,13-15
    ,17-20,27H,12H2,1-6H3,(H,
    25,29)(H,26,28)(H,30,31)/
    t17-,18-,19-,20+/m0/s1;
    GGTVHVZKPHXGLU-LWYYNNOASA-N    		 CC(C)[C@@H]([C@H](C(=O)N[C@@H](C(C)C)C(=
    O)N[C@@H](C(C)C)C(=O)OCc1ccccc1)O)C(=O)O
    ; CC(C)C(C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C
    (=O)OCc1ccccc1)O)C(=O)O; CC(C)[C@H](NC(=
    O)[C@H](O)[C@H](C(C)C)C(O)=O)C(=O)N[C@@H
    ](C(C)C)C(=O)OCc1ccccc1; CC(C)[CH](NC(=O
    )[CH](O)[CH](C(C)C)C(O)=O)C(=O)N[CH](C(C
    )C)C(=O)OCc1ccccc1    		 (2~{S},3~{R})-4-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanylidene-1-phenylmethoxy-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-2-propan-2-yl-butanoic acid
    18982
    EQF    		 1 C12 H11 Cl F3 N3 O2 InChI=1S/C12H11ClF3N3O2/c
    1-5-6(2)11(21)19(10(5)20)
    18-8-4-3-7(9(13)17-8)12(1
    4,15)16/h3-6H,1-2H3,(H,17
    ,18)/t5-,6+;
    VNVYEXPACGNQBD-OLQVQODUSA-N    		 CC1C(C(=O)N(C1=O)Nc2ccc(c(n2)Cl)C(F)(F)F
    )C; C[C@H]1[C@@H](C)C(=O)N(Nc2ccc(c(Cl)n
    2)C(F)(F)F)C1=O; C[CH]1[CH](C)C(=O)N(Nc2
    ccc(c(Cl)n2)C(F)(F)F)C1=O; C[C@@H]1[C@@H
    ](C(=O)N(C1=O)Nc2ccc(c(n2)Cl)C(F)(F)F)C    		 (3~{R},4~{S})-1-[[6-chloranyl-5-(trifluoromethyl)pyridin-2-yl]amino]-3,4-dimethyl-pyrrolidine-2,5-dione
    18983
    EQG
    CHEMBL4300934    		 1 C37 H55 N7 O7 InChI=1S/C37H55N7O7/c1-25
    (2)22-30(31(45)23-32(46)4
    0-20-18-26-12-6-3-7-13-26
    )41-35(48)33(28-16-10-5-1
    1-17-28)43-34(47)29(19-21
    -51-44-36(38)39)42-37(49)
    50-24-27-14-8-4-9-15-27/h
    3-4,6-9,12-15,25,28-31,33
    ,45H,5,10-11,16-24H2,1-2H
    3,(H,40,46)(H,41,48)(H,42
    ,49)(H,43,47)(H4,38,39,44
    )/t29-,30-,31-,33-/m0/s1;
    QUXHBSKCTRDCOH-QUUJSONZSA-N    		 CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](CCONC(N
    )=N)NC(=O)OCc1ccccc1)C2CCCCC2)[CH](O)CC(
    =O)NCCc3ccccc3; CC(C)C[C@H](NC(=O)[C@@H]
    (NC(=O)[C@H](CCONC(N)=N)NC(=O)OCc1ccccc1
    )C2CCCCC2)[C@@H](O)CC(=O)NCCc3ccccc3; CC
    (C)CC(C(CC(=O)NCCc1ccccc1)O)NC(=O)C(C2CC
    CCC2)NC(=O)C(CCONC(=N)N)NC(=O)OCc3ccccc3
    ; [H]/N=C(/N)\NOCC[C@@H](C(=O)N[C@@H](C1
    CCCCC1)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)N
    CCc2ccccc2)O)NC(=O)OCc3ccccc3; C(NC(CCON
    /C(N)=N)C(NC(C(NC(C(O)CC(NCCc1ccccc1)=O)
    CC(C)C)=O)C2CCCCC2)=O)(OCc3ccccc3)=O    		 benzyl [(6S,7S,10S,13S,18Z)-18-amino-10-cyclohexyl-6-hydroxy-18-imino-7-(2-methylpropyl)-4,9,12-trioxo-1-phenyl-16-oxa-3,8,11,17-tetraazaoctadecan-13-yl]carbamate
    18984
    EQH    		 1 C18 H21 N3 O2 S InChI=1S/C18H21N3O2S/c19-
    17-15(11-3-5-12(6-4-11)18
    (22)23)21-14(9-20-17)16-1
    3(7-8-24-16)10-1-2-10/h7-
    12H,1-6H2,(H2,19,20)(H,22
    ,23)/t11-,12+;
    UESQMXBXMMVHBA-TXEJJXNPSA-N    		 Nc1ncc(nc1[C@H]2CC[C@H](CC2)C(O)=O)c3scc
    c3C4CC4; c1csc(c1C2CC2)c3cnc(c(n3)C4CCC(
    CC4)C(=O)O)N; Nc1ncc(nc1[CH]2CC[CH](CC2)
    C(O)=O)c3sccc3C4CC4; O=C(O)C4CCC(c3nc(c1
    sccc1C2CC2)cnc3N)CC4    		 cis-4-[3-amino-6-(3-cyclopropylthiophen-2-yl)pyrazin-2-yl]cyclohexanecarboxylic acid
    18985
    EQI
    CHEMBL323533
    DB02187
    ZINC000100031739    		 1 C18 H20 O2 InChI=1S/C18H20O2/c1-18-9
    -8-14-13-5-3-12(19)10-11(
    13)2-4-15(14)16(18)6-7-17
    (18)20/h3-5,10,14,16,19H,
    2,6-9H2,1H3/t14-,16+,18+/
    m1/s1;
    WKRLQDKEXYKHJB-HFTRVMKXSA-N    		 C[C@]12CC[C@@H]3c4ccc(cc4CC=C3[C@@H]1CCC
    2=O)O; O=C3CCC4C2=CCc1c(ccc(O)c1)C2CCC34
    C; C[C@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@
    H]1CCC2=O; CC12CCC3c4ccc(cc4CC=C3C1CCC2=
    O)O; C[C]12CC[CH]3C(=CCc4cc(O)ccc34)[CH]
    1CCC2=O    		 EQUILIN
    18986
    EQJ    		 23 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
    ,11,20H,2-4,7H2,1H3,(H,21
    ,22)(H4,15,16,17)(H2,23,2
    4,25)/b19-6+/t11-/m0/s1;
    PFHOMURYEGODJI-GBCOYWTISA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CCCNC(=N)N
    )C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(C=N[C@
    @H](CCCNC(N)=N)C(O)=O)c1O; Cc1ncc(COP(O)
    (=O)O)c(\C=N\C(CCCNC(\N)=N)C(=O)O)c1O; [
    H]/N=C(/N)\NCCC[C@@H](C(=O)O)/N=C/c1c(cn
    c(c1O)C)COP(=O)(O)O; Cc1ncc(CO[P](O)(O)=
    O)c(C=N[CH](CCCNC(N)=N)C(O)=O)c1O    		 (E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-arginine
    18987
    EQK    		 38 C20 H17 F3 N6 O3 S InChI=1S/C20H17F3N6O3S/c1
    -19(2,8-24)11-7-10(5-6-25
    -11)13-14(20(21,22)23)28-
    18(33-13)29-15(30)12-16(3
    1-3)26-9-27-17(12)32-4/h5
    -7,9H,1-4H3,(H,28,29,30);
    CPIDEBBXBVMQOC-UHFFFAOYSA-N    		 COc1ncnc(OC)c1C(=O)Nc2sc(c3ccnc(c3)C(C)(
    C)C#N)c(n2)C(F)(F)F; CC(C)(C#N)c1cc(ccn1
    )c2c(nc(s2)NC(=O)c3c(ncnc3OC)OC)C(F)(F)F    		 N-[5-[2-(2-cyanopropan-2-yl)pyridin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxy-pyrimidine-5-carboxamide
    18988
    EQL
    ZINC000003099348    		 2 C14 H7 N O6 InChI=1S/C14H7NO6/c16-11-
    5-1-3-7(13(18)19)10-8(14(
    20)21)4-2-6(9(5)10)12(17)
    15-11/h1-4H,(H,18,19)(H,2
    0,21)(H,15,16,17);
    NFOKRVXFAWSKMU-UHFFFAOYSA-N    		 OC(=O)c1ccc2C(=O)NC(=O)c3ccc(C(O)=O)c1c2
    3; c1cc(c2c(ccc3c2c1C(=O)NC3=O)C(=O)O)C(
    =O)O    		 1,3-bis(oxidanylidene)benzo[de]isoquinoline-6,7-dicarboxylic acid
    18989
    EQM
    ZINC000098208843    		 2 C36 H52 Br N5 O6 InChI=1S/C36H52BrN5O6/c1-
    9-21-38-30(43)28(34(2,3)4
    )39-32(45)36(47,23-25-14-
    11-10-12-15-25)20-13-22-4
    2(24-26-16-18-27(37)19-17
    -26)41-31(44)29(35(5,6)7)
    40-33(46)48-8/h9-12,14-19
    ,28-29,47H,1,13,20-24H2,2
    -8H3,(H,38,43)(H,39,45)(H
    ,40,46)(H,41,44)/t28-,29-
    ,36-/m1/s1;
    SCBLWEFHRVDOAJ-DFNFTQNPSA-N    		 COC(=O)N[CH](C(=O)NN(CCC[C](O)(Cc1ccccc1
    )C(=O)N[CH](C(=O)NCC=C)C(C)(C)C)Cc2ccc(B
    r)cc2)C(C)(C)C; CC(C)(C)[C@@H](C(=O)NCC=
    C)NC(=O)[C@@](CCCN(Cc1ccc(cc1)Br)NC(=O)[
    C@H](C(C)(C)C)NC(=O)OC)(Cc2ccccc2)O; COC
    (=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1
    )C(=O)N[C@H](C(=O)NCC=C)C(C)(C)C)Cc2ccc(
    Br)cc2)C(C)(C)C; CC(C)(C)C(C(=O)NCC=C)NC
    (=O)C(CCCN(Cc1ccc(cc1)Br)NC(=O)C(C(C)(C)
    C)NC(=O)OC)(Cc2ccccc2)O
    18990
    EQN
    CHEMBL69367
    ZINC000003784077    		 4 C22 H25 N O3 InChI=1S/C22H25NO3/c1-21(
    2)11-12-22(3,4)18-13-15(7
    -10-17(18)21)19(24)23-16-
    8-5-14(6-9-16)20(25)26/h5
    -10,13H,11-12H2,1-4H3,(H,
    23,24)(H,25,26);
    SZWKGOZKRMMLAJ-UHFFFAOYSA-N    		 CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc3ccc(cc
    3)C(O)=O; CC1(CCC(c2c1ccc(c2)C(=O)Nc3ccc
    (cc3)C(=O)O)(C)C)C    		 4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid
    18991
    EQO
    CHEMBL472172
    ZINC000034023910    		 2 C29 H24 O2 InChI=1S/C29H24O2/c1-29(2
    )19-18-24(14-10-21-6-4-3-
    5-7-21)26-20-23(13-17-27(
    26)29)9-8-22-11-15-25(16-
    12-22)28(30)31/h3-9,11-13
    ,15-18,20H,19H2,1-2H3,(H,
    30,31)/b9-8+;
    YCADIXLLWMXYKW-CMDGGOBGSA-N    		 CC1(C)CC=C(C#Cc2ccccc2)c3cc(/C=C/c4ccc(c
    c4)C(O)=O)ccc13; CC1(CC=C(c2c1ccc(c2)C=C
    c3ccc(cc3)C(=O)O)C#Cc4ccccc4)C; CC1(C)CC
    =C(C#Cc2ccccc2)c3cc(C=Cc4ccc(cc4)C(O)=O)
    ccc13; CC1(CC=C(c2c1ccc(c2)/C=C/c3ccc(cc
    3)C(=O)O)C#Cc4ccccc4)C    		 4-{(E)-2-[5,5-dimethyl-8-(phenylethynyl)-5,6-dihydronaphthalen-2-yl]ethenyl}benzoic acid
    18992
    EQP
    ZINC000005884132    		 5 C10 H20 N O9 P InChI=1S/C10H20NO9P/c1-4(
    13)11-8-5(14)2-7(21(17,18
    )19)20-10(8)9(16)6(15)3-1
    2/h5-10,12,14-16H,2-3H2,1
    H3,(H,11,13)(H2,17,18,19)
    /t5-,6+,7+,8+,9+,10+/m0/s
    1;
    QITAGYVZDNZULE-IHICSVBISA-N    		 O=P(O)(O)C1OC(C(NC(=O)C)C(O)C1)C(O)C(O)C
    O; CC(=O)N[C@@H]1[C@@H](O)C[C@H](O[C@H]1
    [C@H](O)[C@H](O)CO)[P](O)(O)=O; CC(=O)N[
    C@@H]1[C@H](C[C@H](O[C@H]1[C@@H]([C@@H](
    CO)O)O)P(=O)(O)O)O; CC(=O)NC1C(CC(OC1C(C
    (CO)O)O)P(=O)(O)O)O; CC(=O)N[CH]1[CH](O)
    C[CH](O[CH]1[CH](O)[CH](O)CO)[P](O)(O)=O    		 (1R)-4-acetamido-1,5-anhydro-2,4-dideoxy-1-phosphono-D-glycero-D-galacto-octitol;
    (4-ACETAMIDO-2,4-DIDEOXY-D-GLYCERO-ALPHA-D-GALACTO-1-OCTOPYRANOSYL)PHOSPHONIC ACID
    18993
    EQQ    		 0 C40 H20 N14 Ru InChI=1S/C20H8N6.2C10H6N4
    .Ru/c21-9-11-7-15-16(8-12
    (11)10-22)26-20-14-4-2-6-
    24-18(14)17-13(19(20)25-1
    5)3-1-5-23-17;2*1-2-8-10(
    14-6-4-12-8)9-7(1)11-3-5-
    13-9;/h1-8H;2*1-6H;;
    XDABVVGEVJPXML-UHFFFAOYSA-N    		 c1c(c(cc2c1nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]
    78([N]5=CC=C4)([N]9=C1C(=NC=C9)C=CC2=NC=
    C[N]7=C21)[N]1=C2C(=NC=C1)C=CC1=NC=C[N]8
    =C12)C#N)C#N; [Ru].N#Cc1cc2nc3c4cccnc4c5
    ncccc5c3nc2cc1C#N.c6cnc7c(ccc8nccnc78)n6
    .c9cnc%10c(ccc%11nccnc%10%11)n9    		 Ruthenium (bis-(tetraazaphenanthrene)) (11,12-dicyano-dipyridophenazine)
    18994
    EQR
    CHEMBL1410938
    ZINC000000033398    		 2 C14 H12 N4 O5 InChI=1S/C14H12N4O5/c19-1
    1(20)6-5-8-13(23)15-14-17
    (7-12(21)22)9-3-1-2-4-10(
    9)18(14)16-8/h1-4H,5-7H2,
    (H,19,20)(H,21,22);
    IBSCUNBMGSFHGD-UHFFFAOYSA-N    		 c1ccc2c(c1)N(C3=NC(=O)C(=NN23)CCC(=O)O)C
    C(=O)O; OC(=O)CCC1=NN2c3ccccc3N(CC(O)=O)
    C2=NC1=O    		 3-[5-(2-hydroxy-2-oxoethyl)-3-oxidanylidene-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
    18995
    EQS    		 2 C23 H37 N5 O8 S InChI=1S/C23H37N5O8S/c1-1
    4(2)9-17(27-22(32)36-16-1
    1-23(12-16)4-7-28(13-24)8
    -5-23)20(30)26-18(21(31)3
    7(33,34)35)10-15-3-6-25-1
    9(15)29/h14-18,21,31H,3-1
    2H2,1-2H3,(H,25,29)(H,26,
    30)(H,27,32)(H,33,34,35)/
    t15-,17-,18-,21-/m0/s1;
    CSWBWWIUTWLAOZ-DBSRCYSRSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)[C@@H](O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CC
    N(CC3)C#N; CC(C)C[C@H](NC(=O)OC1CC2(CCN(
    CC2)C#N)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)
    [C@@H](O)[S](O)(=O)=O; CC(C)C[CH](NC(=O)
    OC1CC2(CCN(CC2)C#N)C1)C(=O)N[CH](C[CH]3C
    CNC3=O)[CH](O)[S](O)(=O)=O; O=C1NCCC1CC(
    NC(=O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)C#N)
    C1)C(O)S(=O)(=O)O; CC(C)CC(C(=O)NC(CC1CC
    NC1=O)C(O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CCN
    (CC3)C#N    		 (1S,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    18996
    EQT
    CHEMBL1333961
    ZINC000018117130    		 3 C7 H6 Cl N3 InChI=1S/C7H6ClN3/c8-4-2-
    1-3-5-6(4)7(9)11-10-5/h1-
    3H,(H3,9,10,11);
    QPLXQNVPEHUPTR-UHFFFAOYSA-N    		 Nc1n[nH]c2cccc(Cl)c12; c1cc2c(c(c1)Cl)c(
    n[nH]2)N    		 4-chloranyl-1~{H}-indazol-3-amine
    18997
    EQU
    CHEMBL225546
    DB03515
    ZINC000000393154    		 63 C18 H18 O2 InChI=1S/C18H18O2/c1-18-9
    -8-14-13-5-3-12(19)10-11(
    13)2-4-15(14)16(18)6-7-17
    (18)20/h2-5,10,16,19H,6-9
    H2,1H3/t16-,18-/m0/s1;
    PDRGHUMCVRDZLQ-WMZOPIPTSA-N    		 O=C4C3(CCc1c(ccc2c1ccc(O)c2)C3CC4)C; C[C
    @]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O;
    CC12CCc3c4ccc(cc4ccc3C1CCC2=O)O; C[C@]12
    CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O; C[C]12
    CCc3c(ccc4cc(O)ccc34)[CH]1CCC2=O    		 EQUILENIN
    18998
    EQV
    CHEMBL1081585
    ZINC000003978795    		 1 C16 H24 O10 InChI=1S/C16H24O10/c1-5-8
    (18)2-6-7(14(22)23)4-24-1
    5(10(5)6)26-16-13(21)12(2
    0)11(19)9(3-17)25-16/h4-6
    ,8-13,15-21H,2-3H2,1H3,(H
    ,22,23)/t5-,6+,8-,9+,10+,
    11+,12-,13+,15-,16-/m0/s1;
    JNNGEAWILNVFFD-CDJYTOATSA-N    		 C[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@@H](OC=
    C2C(O)=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H
    ](O)[C@H]3O; C[C@H]1[C@H](C[C@H]2[C@@H]1
    [C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([
    C@@H]([C@H](O3)CO)O)O)O)O; CC1C(CC2C1C(O
    C=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O; C[C
    H]1[CH](O)C[CH]2[CH]1[CH](OC=C2C(O)=O)O[
    CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O; CC1C(
    CC2C(=COC(C12)OC3C(C(C(C(O3)CO)O)O)O)C(=
    O)O)O    		 Loganic acid;
    (1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxyl ic acid
    18999
    EQW
    CHEMBL4205466
    ZINC000093537182    		 1 C9 H12 Cl N3 O InChI=1S/C9H12ClN3O/c10-7
    -5-11-9(12-6-7)13-8-1-3-1
    4-4-2-8/h5-6,8H,1-4H2,(H,
    11,12,13);
    GHFICXAPEMOYEA-UHFFFAOYSA-N    		 Clc1cnc(NC2CCOCC2)nc1; c1c(cnc(n1)NC2CCO
    CC2)Cl    		 5-chloranyl-~{N}-(oxan-4-yl)pyrimidin-2-amine
    19000
    EQX
    CHEMBL1397063
    ZINC000000251425    		 2 C14 H14 N6 O3 InChI=1S/C14H14N6O3/c1-8-
    15-13-9-4-2-3-5-10(9)16-1
    4(20(13)19-8)18-17-11(21)
    6-7-12(22)23/h2-5H,6-7H2,
    1H3,(H,16,18)(H,17,21)(H,
    22,23);
    JYHOPYYRJYRCCN-UHFFFAOYSA-N    		 Cc1nc2c3ccccc3nc(n2n1)NNC(=O)CCC(=O)O; C
    c1nn2c(NNC(=O)CCC(O)=O)nc3ccccc3c2n1    		 4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxidanylidene-butanoic acid
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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