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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
    35601
    S5S    		 0 H4 S5 InChI=1S/H4S5/c1-4-5(2)3/
    h1-3,5H;
    NPJWVHXXTSLARH-UHFFFAOYSA-N    		 SSS(S)S; SS[SH](S)S 2-sulfanyl-2lambda~4~-tetrasulfane
    35602
    S5T    		 1 O39 Si W11 InChI=1S/O4Si.35O.11W/c1-
    5(2,3)4;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;
    IXGGAOASOAZEII-UHFFFAOYSA-N    		 O=[W]12(=O)O[W]345(=O)O[W]678(=O)O[W]9%1
    0(=O)(O3)O[W]%11%12%13(=O)O[W]%14%15(=O)
    (O6)O[W]%16%17(=O)(O7)O[W]%18(=O)(O1)(O4
    )O[W]%19(=O)(=O)(O%16)O[W](=O)(=O)(O%14)
    (O%11)[O]%12%15[Si](O[W](=O)(=O)(O2)(O9)
    O%13)([O]58%10)[O]%17%18%19; O=[W]12(=O)
    O[W]345(=O)O[W]678(=O)O[W]9%10(=O)(O3)O[
    W]%11%12%13(=O)O[W]%14%15(=O)(O6)O[W]%16
    %17(=O)(O7)O[W]%18(=O)(O1)(O4)O[W]%19(=O
    )(=O)(O%16)O[W](=O)(=O)(O%14)(O%11)[O]%1
    2%15[Si@](O[W](=O)(=O)(O2)(O9)O%13)([O]5
    8%10)[O]%17%18%19; O=[W]123(=O)O[W]45(=O
    )(=O)O1[Si]67O89[W]1%10(=O)(=O)O[W]%11%1
    2(=O)(=O)O66[W]%13(=O)(O4)(O%11)O[W]4%11
    (=O)(O5)O75[W]7(=O)(O2)(O4)O[W]8(=O)(O3)
    (O1)O[W]91(=O)(O%10)O[W]6(=O)(O%12)(O%13
    )O[W]5(=O)(O7)(O%11)O1    		 Monolacunary Keggin (STA)
    35603
    S5U    		 2 C12 H14 N4 O3 InChI=1S/C12H14N4O3/c1-16
    (6-2-3-9(17)18)12(19)10-8
    -4-5-13-11(8)15-7-14-10/h
    4-5,7H,2-3,6H2,1H3,(H,17,
    18)(H,13,14,15);
    LEKMKDGQMQYONU-UHFFFAOYSA-N    		 O=C(O)CCCN(C)C(=O)c1ncnc2[NH]ccc12; CN(C
    CCC(O)=O)C(=O)c1ncnc2[nH]ccc12; CN(CCCC(
    =O)O)C(=O)c1c2cc[nH]c2ncn1    		 4-[methyl(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid
    35604
    S5V
    CHEMBL281202
    DB16404
    ZINC000000967563    		 2 C10 H14 O InChI=1S/C10H14O/c1-7(2)9
    -5-4-8(3)10(11)6-9/h4-7,1
    1H,1-3H3;
    RECUKUPTGUEGMW-UHFFFAOYSA-N    		 CC(C)c1ccc(C)c(O)c1; Cc1ccc(cc1O)C(C)C 2-methyl-5-propan-2-yl-phenol
    35605
    S5W
    CHEMBL4856457    		 2 C41 H51 N O9 InChI=1S/C41H51NO9/c1-45-
    34-19-17-27(23-35(34)46-2
    )16-18-33-29-13-10-14-31(
    24-29)49-21-22-50-39-36(4
    7-3)25-30(26-37(39)48-4)3
    8(28-11-6-5-7-12-28)40(43
    )42-20-9-8-15-32(42)41(44
    )51-33/h10,13-14,17,19,23
    -26,28,32-33,38H,5-9,11-1
    2,15-16,18,20-22H2,1-4H3/
    t32-,33+,38-/m0/s1;
    HANZAPZKUAFCGC-YGCWAPBFSA-N    		 COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH
    ](C4CCCCC4)c5cc(OC)c(OCCOc6cccc2c6)c(OC)
    c5)cc1OC; COc1ccc(CC[C@H]2OC(=O)[C@@H]3C
    CCCN3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OCCO
    c6cccc2c6)c(OC)c5)cc1OC; COc1ccc(cc1OC)C
    CC2c3cccc(c3)OCCOc4c(cc(cc4OC)C(C(=O)N5C
    CCCC5C(=O)O2)C6CCCCC6)OC; COc1ccc(cc1OC)
    CC[C@@H]2c3cccc(c3)OCCOc4c(cc(cc4OC)[C@@
    H](C(=O)N5CCCC[C@H]5C(=O)O2)C6CCCCC6)OC    		 Macrocyclic SAFit analogue 55
    35606
    S5Y    		 3 C6 H14 O2 S InChI=1S/C6H14O2S/c1-2-7-
    3-4-8-5-6-9/h9H,2-6H2,1H3;
    LIAMZAFGRCLLJR-UHFFFAOYSA-N    		 CCOCCOCCS 2-(2-ethoxyethoxy)ethanethiol
    35607
    S5Z
    CHEMBL4076158    		 2 C14 H12 O2 S InChI=1S/C14H12O2S/c15-14
    (16)13-7-6-11(8-12(13)9-1
    7)10-4-2-1-3-5-10/h1-8,17
    H,9H2,(H,15,16);
    OJGNJYVRHUYKQS-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1CS)c2ccccc2; c1ccc(cc1)c2
    ccc(c(c2)CS)C(=O)O    		 4-phenyl-2-(sulfanylmethyl)benzoic acid
    35608
    S60
    CHEMBL1235810
    DB08511    		 1 C10 H9 N5 O InChI=1S/C10H9N5O/c1-4-12
    -7-2-5-6(3-8(7)13-4)14-10
    (11)15-9(5)16/h2-3H,1H3,(
    H,12,13)(H3,11,14,15,16);
    PLJNUNPYZVVIRA-UHFFFAOYSA-N    		 Cc1[nH]c2cc3c(cc2n1)N=C(NC3=O)N; O=C1c3c
    (N=C(N)N1)cc2nc(nc2c3)C; Cc1[nH]c2cc3C(=
    O)NC(=Nc3cc2n1)N    		 6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one;
    2-methyl-lin-Benzoguanine
    35609
    S61
    CHEMBL3145341
    ZINC000095557410    		 2 C20 H18 F N3 O4 InChI=1S/C20H18FN3O4/c1-1
    2-6-2-3-7-13(12)15(11-19(
    26)27)22-20(28)16-10-18(2
    5)24(23-16)17-9-5-4-8-14(
    17)21/h2-10,15,23H,11H2,1
    H3,(H,22,28)(H,26,27)/t15
    -/m0/s1;
    DGGLFHJMXJUSDG-HNNXBMFYSA-N    		 O=C(O)CC(c1ccccc1C)NC(=O)C3=CC(=O)N(c2c(
    F)cccc2)N3; Cc1ccccc1[C@H](CC(O)=O)NC(=O
    )C2=CC(=O)N(N2)c3ccccc3F; Cc1ccccc1[C@H]
    (CC(=O)O)NC(=O)C2=CC(=O)N(N2)c3ccccc3F;
    Cc1ccccc1C(CC(=O)O)NC(=O)C2=CC(=O)N(N2)c
    3ccccc3F; Cc1ccccc1[CH](CC(O)=O)NC(=O)C2
    =CC(=O)N(N2)c3ccccc3F    		 (S)-3-{[1-(2-Fluoro-phenyl)-5-hydroxy-1H-pyrazole-3-carbonyl]-amino}-3-o-tolyl-propionic acid
    35610
    S62
    ZINC000001714720    		 2 C7 H5 N O6 S3 InChI=1S/C7H5NO6S3/c9-16(
    10,11)4-1-2-6-5(3-4)8-7(1
    5-6)17(12,13)14/h1-3H,(H,
    9,10,11)(H,12,13,14);
    LPQVEXUZOUXFTH-UHFFFAOYSA-N    		 O=S(=O)(O)c1cc2nc(sc2cc1)S(=O)(=O)O; c1c
    c2c(cc1S(=O)(=O)O)nc(s2)S(=O)(=O)O; O[S]
    (=O)(=O)c1ccc2sc(nc2c1)[S](O)(=O)=O    		 1,3-benzothiazole-2,5-disulfonic acid
    35611
    S63    		 1 C15 H16 Cl N3 O3 InChI=1S/C15H16ClN3O3/c1-
    15(14(21)22)3-5-19(8-15)1
    1(20)6-9-7-18-13-12(9)10(
    16)2-4-17-13/h2,4,7H,3,5-
    6,8H2,1H3,(H,17,18)(H,21,
    22)/t15-/m1/s1;
    TVSPUBDQAPCPQX-OAHLLOKOSA-N    		 CC1(CCN(C1)C(=O)Cc2c[nH]c3c2c(ccn3)Cl)C(
    =O)O; C[C]1(CCN(C1)C(=O)Cc2c[nH]c3nccc(C
    l)c23)C(O)=O; C[C@]1(CCN(C1)C(=O)Cc2c[nH
    ]c3c2c(ccn3)Cl)C(=O)O; CC1(CCN(C1)C(=O)C
    c1c[NH]c2nccc(Cl)c21)C(=O)O; C[C@]1(CCN(
    C1)C(=O)Cc2c[nH]c3nccc(Cl)c23)C(O)=O    		 (3R)-1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
    35612
    S64    		 1 C14 H17 N O S InChI=1S/C14H17NOS/c1-16-
    11-4-2-10(3-5-11)14-12-7-
    9-17-13(12)6-8-15-14/h2-5
    ,12-13H,6-9H2,1H3/t12-,13
    +/m0/s1;
    UUZJLPGKBGVKQC-QWHCGFSZSA-N    		 COc1ccc(cc1)C2=NCC[C@@H]3[C@@H]2CCS3; CO
    c1ccc(cc1)C2=NCCC3C2CCS3; COc1ccc(cc1)C2
    =NCC[C@H]3SCC[C@H]23; COc1ccc(cc1)C2=NCC
    [CH]3SCC[CH]23    		 (3~{a}~{R},7~{a}~{R})-4-(4-methoxyphenyl)-2,3,3~{a},6,7,7~{a}-hexahydrothieno[3,2-c]pyridine
    35613
    S65
    ZINC000002382701    		 1 C10 H5 Cl7 O InChI=1S/C10H5Cl7O/c11-3-
    1-2(4-5(3)18-4)9(15)7(13)
    6(12)8(1,14)10(9,16)17/h1
    -5H/t1-,2+,3+,4+,5-,8+,9-
    /m0/s1;
    ZXFXBSWRVIQKOD-WOBUKFROSA-N    		 C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)
    Cl)Cl)Cl; Cl[C@H]1[C@@H]2O[C@@H]2[C@H]3[
    C@@H]1[C@@]4(Cl)C(=C(Cl)[C@]3(Cl)C4(Cl)C
    l)Cl; [C@@H]12[C@@H]([C@H]([C@H]3[C@@H]1
    O3)Cl)[C@]4(C(=C([C@@]2(C4(Cl)Cl)Cl)Cl)C
    l)Cl; Cl[CH]1[CH]2O[CH]2[CH]3[CH]1[C]4(C
    l)C(=C(Cl)[C]3(Cl)C4(Cl)Cl)Cl    		 heptachlor endo-epoxide;
    (1aR,1bR,5aS,6R,6aR)-2,3,4,5,6,7,7-heptachloro-1a,1b,5,5a,6,6a-hexahydro-2H-2,5-methanoindeno[1,2-b]oxirene
    35614
    S68
    ZINC000103600799    		 2 C9 H6 Cl6 O3 S InChI=1S/C9H6Cl6O3S/c10-5
    -6(11)8(13)4-2-18-19(16)1
    7-1-3(4)7(5,12)9(8,14)15/
    h3-4H,1-2H2/t3-,4+,7-,8+,
    19+;
    RDYMFSUJUZBWLH-BEJSPLBDSA-N    		 ClC1=C(Cl)[C@]2(Cl)[C@@H]3CO[S@](=O)OC[C
    @@H]3[C@@]1(Cl)C2(Cl)Cl; C1[C@@H]2[C@H](
    COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)
    Cl)Cl)Cl; ClC1=C(Cl)[C]2(Cl)[CH]3CO[S](=
    O)OC[CH]3[C]1(Cl)C2(Cl)Cl; C1C2C(COS(=O)
    O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl    		 endosulfan;
    6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methanobenzo[e][1,3,2]dioxathiepine 3-oxide;
    (1~{S},2~{R},8~{S},9~{R})-1,9,10,11,12,12-hexakis(chloranyl)-4,6-dioxa-5$l^{4}-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene 5-oxide
    35615
    S69
    ZINC000095921077    		 1 C17 H18 N2 O4 InChI=1S/C17H18N2O4/c1-11
    -6-13(20)9-16(21)15(11)10
    -18-19-17(22)8-12-4-3-5-1
    4(7-12)23-2/h3-7,9-10,20-
    21H,8H2,1-2H3,(H,19,22)/b
    18-10+;
    BVOFXQXPHVPLFB-VCHYOVAHSA-N    		 Cc1cc(cc(c1C=NNC(=O)Cc2cccc(c2)OC)O)O; C
    c1cc(cc(c1/C=N/NC(=O)Cc2cccc(c2)OC)O)O;
    COc1cccc(CC(=O)NN=Cc2c(C)cc(O)cc2O)c1; C
    Oc1cccc(CC(=O)N/N=C/c2c(C)cc(O)cc2O)c1;
    O=C(N/N=C/c1c(cc(O)cc1O)C)Cc2cccc(OC)c2    		 N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide
    35616
    S6B    		 1 C10 H9 Cl N2 O InChI=1S/C10H9ClN2O/c11-9
    -5-8(6-14)1-2-10(9)13-4-3
    -12-7-13/h1-5,7,14H,6H2;
    GOZGKDDBSIDBIJ-UHFFFAOYSA-N    		 OCc1ccc(n2ccnc2)c(Cl)c1; c1cc(c(cc1CO)Cl
    )n2ccnc2    		 3-chloranyl-4-imidazol-1-yl-benzaldehyde
    35617
    S6C    		 1 C12 H15 N5 O2 InChI=1S/C12H15N5O2/c18-9
    (19)4-8-2-1-3-17(5-8)12-1
    0-11(14-6-13-10)15-7-16-1
    2/h6-8H,1-5H2,(H,18,19)(H
    ,13,14,15,16)/t8-/m0/s1;
    OHVACHOAZRWEJX-QMMMGPOBSA-N    		 OC(=O)C[CH]1CCCN(C1)c2ncnc3nc[nH]c23; O=
    C(O)CC1CCCN(C1)c1ncnc2nc[NH]c12; c1[nH]c
    2c(n1)ncnc2N3CCCC(C3)CC(=O)O; c1[nH]c2c(
    n1)ncnc2N3CCC[C@H](C3)CC(=O)O; OC(=O)C[C
    @@H]1CCCN(C1)c2ncnc3nc[nH]c23    		 [(3S)-1-(7H-purin-6-yl)piperidin-3-yl]acetic acid
    35618
    S6D
    CHEMBL4549658    		 2 C16 H19 F3 N4 O2 InChI=1S/C16H19F3N4O2/c1-
    8-2-3-23(8)15-20-12(16(17
    ,18)19)5-13(21-15)22-6-10
    -9(4-14(24)25)11(10)7-22/
    h5,8-11H,2-4,6-7H2,1H3,(H
    ,24,25)/t8-,9-,10-,11+/m0
    /s1;
    MDUYWDNWFXSMJJ-XWLWVQCSSA-N    		 C[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)N3C[C@@H]
    4[C@H](C3)C4CC(O)=O; CC1CCN1c2nc(cc(n2)N
    3CC4C(C3)C4CC(=O)O)C(F)(F)F; C[C@H]1CCN1
    c2nc(cc(n2)N3C[C@@H]4[C@H](C3)C4CC(=O)O)
    C(F)(F)F; C[CH]1CCN1c2nc(cc(n2)C(F)(F)F)
    N3C[CH]4[CH](C3)C4CC(O)=O    		 2-[(1~{S},5~{R})-3-[2-[(2~{S})-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid
    35619
    S6E    		 1 C10 H6 Cl8 InChI=1S/C10H6Cl8/c11-3-1
    -2-4(5(3)12)9(16)7(14)6(1
    3)8(2,15)10(9,17)18/h2-5H
    ,1H2/t2-,3-,4-,5-,8-,9+/m
    1/s1;
    BIWJNBZANLAXMG-ISYKBROGSA-N    		 C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)C
    l)Cl)Cl; C1[C@@H]2[C@H]([C@@H]([C@@H]1Cl
    )Cl)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)
    Cl; Cl[CH]1C[CH]2[CH]([CH]1Cl)[C]3(Cl)C(
    =C(Cl)[C]2(Cl)C3(Cl)Cl)Cl; Cl[C@@H]1C[C@
    @H]2[C@H]([C@@H]1Cl)[C@]3(Cl)C(=C(Cl)[C@
    @]2(Cl)C3(Cl)Cl)Cl    		 (-)cis-chlordane;
    (1~{S},2~{R},3~{S},4~{R},6~{R},7~{R})-1,3,4,7,8,9,10,10-octakis(chloranyl)tricyclo[5.2.1.0^{2,6}]dec-8-ene;
    (1S,2R,3aR,7aR)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene
    35620
    S6F    		 0 C11 H12 Cl N O2 InChI=1S/C11H12ClNO2/c1-8
    (15)13-10(7-14)6-9-4-2-3-
    5-11(9)12/h2-5,7,10H,6H2,
    1H3,(H,13,15)/t10-/m0/s1;
    SQWFVCDBFWOPNV-JTQLQIEISA-N    		 CC(=O)N[C@@H](Cc1ccccc1Cl)C=O; CC(=O)N[C
    H](Cc1ccccc1Cl)C=O; CC(=O)NC(Cc1ccccc1Cl
    )C=O    		 ~{N}-[(2~{S})-1-(2-chlorophenyl)-3-oxidanylidene-propan-2-yl]ethanamide
    35621
    S6G
    ZINC000001609814    		 0 C10 H14 N5 O6 P S InChI=1S/C10H14N5O6PS/c11
    -10-13-8-7(9(23)14-10)12-
    3-15(8)6-1-4(16)5(21-6)2-
    20-22(17,18)19/h3-6,16H,1
    -2H2,(H2,17,18,19)(H3,11,
    13,14,23)/t4-,5+,6+/m0/s1;
    YIPMDIYPXBPBNC-KVQBGUIXSA-N    		 S=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3)COP(=O)
    (O)O; NC1=Nc2n(cnc2C(=S)N1)[CH]3C[CH](O)
    [CH](CO[P](O)(O)=O)O3; NC1=Nc2n(cnc2C(=S
    )N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)
    O3; c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C
    (NC2=S)N; c1nc2c(n1[C@H]3C[C@@H]([C@H](O
    3)COP(=O)(O)O)O)N=C(NC2=S)N    		 6-THIO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
    35622
    S6H
    ZINC000001648336    		 2 C10 H6 Cl8 InChI=1S/C10H6Cl8/c11-3-1
    -2-4(5(3)12)9(16)7(14)6(1
    3)8(2,15)10(9,17)18/h2-5H
    ,1H2/t2-,3-,4-,5-,8-,9+/m
    0/s1;
    BIWJNBZANLAXMG-KMMBHOGFSA-N    		 C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)C
    l)Cl)Cl; C1[C@H]2[C@@H]([C@H]([C@H]1Cl)C
    l)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl
    ; Cl[CH]1C[CH]2[CH]([CH]1Cl)[C]3(Cl)C(=C
    (Cl)[C]2(Cl)C3(Cl)Cl)Cl; Cl[C@H]1C[C@H]2
    [C@@H]([C@H]1Cl)[C@@]3(Cl)C(=C(Cl)[C@]2(
    Cl)C3(Cl)Cl)Cl    		 (+)cis-chlordane;
    (1~{R},2~{S},3~{R},4~{S},6~{S},7~{S})-1,3,4,7,8,9,10,10-octakis(chloranyl)tricyclo[5.2.1.0^{2,6}]dec-8-ene;
    (1R,2S,3aS,4S,7R,7aS)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene
    35623
    S6I
    CHEMBL1615215    		 1 C12 H17 N3 O3 S InChI=1S/C12H17N3O3S/c13-
    19(17,18)11-7-5-10(6-8-11
    )15-12(16)14-9-3-1-2-4-9/
    h5-9H,1-4H2,(H2,13,17,18)
    (H2,14,15,16);
    QRZYENXYGGOPSS-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(NC(=O)NC2CCCC2)cc1; O=
    C(Nc1ccc(cc1)S(=O)(=O)N)NC2CCCC2; c1cc(c
    cc1NC(=O)NC2CCCC2)S(=O)(=O)N    		 4-[(cyclopentylcarbamoyl)amino]benzenesulfonamide
    35624
    S6J
    CHEMBL4760155    		 2 C17 H19 F3 N4 O2 InChI=1S/C17H19F3N4O2/c1-
    8-14(26)6-24(8)16-9(3-21)
    13(17(18,19)20)2-15(22-16
    )23-4-10-11(5-23)12(10)7-
    25/h2,8,10-12,14,25-26H,4
    -7H2,1H3/t8-,10-,11+,12+,
    14+/m0/s1;
    GRYXXSZANMHFDN-QTSITOFLSA-N    		 CC1C(CN1c2c(c(cc(n2)N3CC4C(C3)C4CO)C(F)(
    F)F)C#N)O; C[C@H]1[C@@H](CN1c2c(c(cc(n2)
    N3C[C@@H]4[C@H](C3)C4CO)C(F)(F)F)C#N)O;
    C[CH]1[CH](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N
    3C[CH]4C(CO)[CH]4C3; C[C@H]1[C@H](O)CN1c
    2nc(cc(c2C#N)C(F)(F)F)N3C[C@@H]4C(CO)[C@
    @H]4C3    		 6-[(1~{S},5~{R})-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
    35625
    S6K    		 2 C27 H25 Cl N4 O3 S InChI=1S/C27H25ClN4O3S/c1
    -18-13-32(24-12-30-11-19-
    4-2-3-5-22(19)24)25(33)27
    (18)16-31(14-20-6-7-21(28
    )10-23(20)27)36(34,35)17-
    26(15-29)8-9-26/h2-7,10-1
    2,18H,8-9,13-14,16-17H2,1
    H3/t18-,27-/m0/s1;
    WAAAIQKYRCBKNL-MYUZEXMDSA-N    		 C[C@H]1CN(C(=O)[C@@]12CN(Cc3c2cc(cc3)Cl)
    S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6; CC1
    CN(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC
    4(CC4)C#N)c5cncc6c5cccc6; C[CH]1CN(C(=O)
    [C]12CN(Cc3ccc(Cl)cc23)[S](=O)(=O)CC4(CC
    4)C#N)c5cncc6ccccc56; C[C@H]1CN(C(=O)[C@
    @]12CN(Cc3ccc(Cl)cc23)[S](=O)(=O)CC4(CC4
    )C#N)c5cncc6ccccc56; N#CC1(CC1)CS(=O)(=O
    )N1Cc2ccc(Cl)cc2C2(C1)C(=O)N(CC2C)c1cncc
    2ccccc21    		 1-{[(3'S,4'R)-6-chloro-1'-(isoquinolin-4-yl)-4'-methyl-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
    35626
    S6L
    CHEMBL3422658
    ZINC000231375033    		 1 C24 H21 N5 O2 InChI=1S/C24H21N5O2/c25-1
    3-21-20-12-19(31-18-8-6-1
    7(7-9-18)28-23(30)14-26)1
    0-11-22(20)29(24(21)27)15
    -16-4-2-1-3-5-16/h1-12H,1
    4-15,26-27H2,(H,28,30);
    RVTAACJVJXEMFR-UHFFFAOYSA-N    		 NCC(=O)Nc1ccc(Oc2ccc3n(Cc4ccccc4)c(N)c(C
    #N)c3c2)cc1; c1ccc(cc1)Cn2c3ccc(cc3c(c2N
    )C#N)Oc4ccc(cc4)NC(=O)CN    		 2-amino-N-[4-(2-amino-1-benzyl-3-cyano-indol-5-yl)oxyphenyl]acetamide
    35627
    S6M    		 0 C20 H31 N6 O9 P InChI=1S/C20H31N6O9P/c1-1
    9(2)7-11(8-20(3,4)26(19)3
    0)25-9-12(22-23-25)15-16(
    28)13(10-34-36(31,32)33)3
    5-17(15)24-6-5-14(27)21-1
    8(24)29/h5-6,9,11,13,15-1
    7,28,30H,7-8,10H2,1-4H3,(
    H,21,27,29)(H2,31,32,33)/
    t13-,15-,16-,17-/m1/s1;
    YUAIZSADZZEHSX-MWQQHZPXSA-N    		 CC1(C)CC(CC(C)(C)N1O)n2cc(nn2)[CH]3[CH](
    O)[CH](CO[P](O)(O)=O)O[CH]3N4C=CC(=O)NC4
    =O; CC1(CC(CC(N1O)(C)C)n2cc(nn2)C3C(C(OC
    3N4C=CC(=O)NC4=O)COP(=O)(O)O)O)C; CC1(CC
    (CC(N1O)(C)C)n2cc(nn2)[C@@H]3[C@@H]([C@H
    ](O[C@H]3N4C=CC(=O)NC4=O)COP(=O)(O)O)O)C
    ; CC1(C)CC(CC(C)(C)N1O)n2cc(nn2)[C@@H]3[
    C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]3N4C=C
    C(=O)NC4=O    		 [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-[1-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate
    35628
    S6N    		 1 C15 H18 N4 O3 InChI=1S/C15H18N4O3/c1-15
    (2)5-3-9(14(21)22)7-19(15
    )13(20)11-10-4-6-16-12(10
    )18-8-17-11/h4,6,8-9H,3,5
    ,7H2,1-2H3,(H,21,22)(H,16
    ,17,18)/t9-/m0/s1;
    LHAVLCJMCJXCKW-VIFPVBQESA-N    		 CC1(CCC(CN1C(=O)c2c3cc[nH]c3ncn2)C(=O)O)
    C; CC1(C)CC[C@@H](CN1C(=O)c2ncnc3[nH]ccc
    23)C(O)=O; O=C(c1ncnc2[NH]ccc21)N1CC(CCC
    1(C)C)C(=O)O; CC1(C)CC[CH](CN1C(=O)c2ncn
    c3[nH]ccc23)C(O)=O; CC1(CC[C@@H](CN1C(=O
    )c2c3cc[nH]c3ncn2)C(=O)O)C    		 (3S)-6,6-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-3-carboxylic acid
    35629
    S6O    		 1 C23 H27 Cl N4 O2 S InChI=1S/C23H27ClN4O2S/c1
    -23(2,30-16-10-8-15(24)9-
    11-16)22(29)28(4)13-12-27
    (3)18-6-5-7-19-17(18)14-2
    0(31-19)21(25)26/h5-11,14
    H,12-13H2,1-4H3,(H3,25,26
    );
    WWBHPHFJJFVXBN-UHFFFAOYSA-N    		 CN(CCN(C)c1cccc2sc(cc12)C(N)=N)C(=O)C(C)
    (C)Oc3ccc(Cl)cc3; CC(C)(C(=O)N(C)CCN(C)c
    1cccc2c1cc(s2)C(=N)N)Oc3ccc(cc3)Cl; [H]/
    N=C(/c1cc2c(cccc2s1)N(C)CCN(C)C(=O)C(C)(
    C)Oc3ccc(cc3)Cl)\N    		 ~{N}-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)-methyl-amino]ethyl]-2-(4-chloranylphenoxy)-~{N},2-dimethyl-propanamide
    35630
    S6P
    DB02548
    ZINC000002516111    		 45 C6 H15 O9 P InChI=1S/C6H15O9P/c7-1-3(
    8)5(10)6(11)4(9)2-15-16(1
    2,13)14/h3-11H,1-2H2,(H2,
    12,13,14)/t3-,4+,5+,6+/m0
    /s1;
    GACTWZZMVMUKNG-SLPGGIOYSA-N    		 O=P(O)(O)OCC(O)C(O)C(O)C(O)CO; OC[CH](O)
    [CH](O)[CH](O)[CH](O)CO[P](O)(O)=O; OC[C
    @H](O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(
    O)=O; C(C(C(C(C(COP(=O)(O)O)O)O)O)O)O; C
    ([C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)
    O)O)O)O)O    		 D-SORBITOL-6-PHOSPHATE;
    1-O-PHOSPHONO-D-GLUCITOL;
    D-GLUCITOL-6-PHOSPHATE
    35631
    S6Q
    CHEMBL368698
    ZINC000028132342    		 1 C23 H22 N2 O3 S InChI=1S/C23H22N2O3S/c26-
    29(27,20-10-5-2-6-11-20)2
    5-16-14-21-22(25)12-7-13-
    23(21)28-17-15-24-18-19-8
    -3-1-4-9-19/h1-14,16,24H,
    15,17-18H2;
    WWCIYLXNRVTMRO-UHFFFAOYSA-N    		 c1ccc(cc1)CNCCOc2cccc3c2ccn3S(=O)(=O)c4c
    cccc4; O=[S](=O)(n1ccc2c(OCCNCc3ccccc3)c
    ccc12)c4ccccc4    		 ~{N}-(phenylmethyl)-2-[1-(phenylsulfonyl)indol-4-yl]oxy-ethanamine
    35632
    S6R    		 1 C34 H31 Cl N2 O5 InChI=1S/C34H31ClN2O5/c35
    -29-8-4-7-28(22-29)26-11-
    13-27(14-12-26)32(39)37-1
    9-17-34(18-20-37,33(40)41
    )36-31(38)21-24-9-15-30(1
    6-10-24)42-23-25-5-2-1-3-
    6-25/h1-16,22H,17-21,23H2
    ,(H,36,38)(H,40,41);
    GRMOWKNKIVEDRP-UHFFFAOYSA-N    		 c1ccc(cc1)COc2ccc(cc2)CC(=O)NC3(CCN(CC3)
    C(=O)c4ccc(cc4)c5cccc(c5)Cl)C(=O)O; OC(=
    O)C1(CCN(CC1)C(=O)c2ccc(cc2)c3cccc(Cl)c3
    )NC(=O)Cc4ccc(OCc5ccccc5)cc4    		 1-[4-(3-chlorophenyl)phenyl]carbonyl-4-[2-(4-phenylmethoxyphenyl)ethanoylamino]piperidine-4-carboxylic acid
    35633
    S6S
    CHEMBL4754053    		 2 C18 H19 F3 N4 O3 InChI=1S/C18H19F3N4O3/c1-
    8-14(26)7-25(8)17-10(4-22
    )13(18(19,20)21)3-15(23-1
    7)24-5-11-9(2-16(27)28)12
    (11)6-24/h3,8-9,11-12,14,
    26H,2,5-7H2,1H3,(H,27,28)
    /t8-,9-,11-,12+,14+/m0/s1;
    BMYWDILFDVCFJX-GMEDAVPMSA-N    		 C[C@H]1[C@H](O)CN1c2nc(cc(c2C#N)C(F)(F)F
    )N3C[C@H]4[C@@H](C3)C4CC(O)=O; CC1C(CN1c
    2c(c(cc(n2)N3CC4C(C3)C4CC(=O)O)C(F)(F)F)
    C#N)O; C[C@H]1[C@@H](CN1c2c(c(cc(n2)N3C[
    C@@H]4[C@H](C3)C4CC(=O)O)C(F)(F)F)C#N)O;
    C[CH]1[CH](O)CN1c2nc(cc(c2C#N)C(F)(F)F)
    N3C[CH]4[CH](C3)C4CC(O)=O    		 2-[(1~{R},5~{S})-3-[5-cyano-6-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid
    35634
    S6T
    CHEMBL1867271
    ZINC000002531043    		 2 C17 H26 Cl N O2 InChI=1S/C17H26ClNO2/c1-4
    -11-21-12-10-19(16(20)13-
    18)17-14(5-2)8-7-9-15(17)
    6-3/h7-9H,4-6,10-13H2,1-3
    H3;
    YLPGTOIOYRQOHV-UHFFFAOYSA-N    		 CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC; CCCOCCN
    (c1c(cccc1CC)CC)C(=O)CCl    		 pretilachlor;
    2-chloranyl-~{N}-(2,6-diethylphenyl)-~{N}-(2-propoxyethyl)ethanamide;
    2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide
    35635
    S6U    		 1 C12 H12 N4 O4 InChI=1S/C12H12N4O4/c17-1
    1(19-5-3-16-4-6-20-12(16)
    18)9-8-1-2-13-10(8)15-7-1
    4-9/h1-2,7H,3-6H2,(H,13,1
    4,15);
    RHERHAVCXHCXQJ-UHFFFAOYSA-N    		 O=C1OCCN1CCOC(=O)c1ncnc2[NH]ccc21; O=C1O
    CCN1CCOC(=O)c2ncnc3[nH]ccc23; c1c[nH]c2c
    1c(ncn2)C(=O)OCCN3CCOC3=O    		 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
    35636
    S6V
    CHEMBL1372697
    ZINC000000179057    		 4 C13 H17 N3 O2 InChI=1S/C13H17N3O2/c17-1
    2-7-4-9-16(12)10-8-14-13(
    18)15-11-5-2-1-3-6-11/h1-
    3,5-6H,4,7-10H2,(H2,14,15
    ,18);
    OYRHWZOYGOUXNC-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)NCCN2CCCC2=O; O=C(NCCN1C
    CCC1=O)Nc2ccccc2    		 1-[2-(2-oxidanylidenepyrrolidin-1-yl)ethyl]-3-phenyl-urea
    35637
    S6W
    ZINC000001532157    		 1 C12 H4 Cl2 F6 N4 O S InChI=1S/C12H4Cl2F6N4OS/c
    13-5-1-4(11(15,16)17)2-6(
    14)8(5)24-10(22)9(7(3-21)
    23-24)26(25)12(18,19)20/h
    1-2H,22H2/t26-/m1/s1;
    ZOCSXAVNDGMNBV-AREMUKBSSA-N    		 Nc1n(nc(C#N)c1[S](=O)C(F)(F)F)c2c(Cl)cc(
    cc2Cl)C(F)(F)F; Nc1n(nc(C#N)c1[S@@](=O)C
    (F)(F)F)c2c(Cl)cc(cc2Cl)C(F)(F)F; c1c(cc
    (c(c1Cl)n2c(c(c(n2)C#N)S(=O)C(F)(F)F)N)C
    l)C(F)(F)F    		 fipronil;
    5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;
    5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile;
    5-amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-4-trifluoromethylsulphinyl pyrazole;
    5-azanyl-1-[2,6-bis(chloranyl)-4-(trifluoromethyl)phenyl]-4-[(~{R})-trifluoromethylsulfinyl]pyrazole-3-carbonitrile
    35638
    S6X    		 1 C21 H20 Cl N3 O2 S InChI=1S/C21H20ClN3O2S/c1
    -21(2,27-17-8-6-15(22)7-9
    -17)20(26)25-16-5-3-4-13(
    10-16)14-11-18(19(23)24)2
    8-12-14/h3-12H,1-2H3,(H3,
    23,24)(H,25,26);
    UNSWMHORLVWMFZ-UHFFFAOYSA-N    		 CC(C)(C(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N)Oc
    3ccc(cc3)Cl; [H]/N=C(/c1cc(cs1)c2cccc(c2
    )NC(=O)C(C)(C)Oc3ccc(cc3)Cl)\N; CC(C)(Oc
    1ccc(Cl)cc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N
    )=N    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-chloranylphenoxy)-2-methyl-propanamide
    35639
    S6Y
    ZINC000004384241    		 4 C9 H12 N2 O3 InChI=1S/C9H12N2O3/c1-5(2
    )3-6-4-7(8(12)13)11-9(14)
    10-6/h4-5H,3H2,1-2H3,(H,1
    2,13)(H,10,11,14);
    WDIFSCKLWBVBLR-UHFFFAOYSA-N    		 CC(C)CC1=NC(=O)NC(=C1)C(=O)O; CC(C)CC1=N
    C(=O)NC(=C1)C(O)=O    		 6-(2-methylpropyl)-2-oxidanylidene-5~{H}-pyrimidine-4-carboxylic acid
    35640
    S6Z
    CHEMBL1080648
    ZINC000005442490    		 1 C15 H18 Cl2 N2 O3 InChI=1S/C15H18Cl2N2O3/c1
    -8(2)21-12-7-11(9(16)6-10
    (12)17)19-14(20)22-13(18-
    19)15(3,4)5/h6-8H,1-5H3;
    CHNUNORXWHYHNE-UHFFFAOYSA-N    		 CC(C)Oc1cc(c(cc1Cl)Cl)N2C(=O)OC(=N2)C(C)
    (C)C; CC(C)Oc1cc(N2N=C(OC2=O)C(C)(C)C)c(
    Cl)cc1Cl    		 oxadiazon;
    3-[2,4-bis(chloranyl)-5-propan-2-yloxy-phenyl]-5-~{tert}-butyl-1,3,4-oxadiazol-2-one;
    5-(tert-butyl)-3-(2,4-dichloro-5-isopropoxyphenyl)-1,3,4-oxadiazol-2(3H)-one
    35641
    S70
    ZINC000005829467    		 1 C4 H10 O9 P2 InChI=1S/C4H10O9P2/c5-3(1
    -13-15(10,11)12)4(6)2-14(
    7,8)9/h3,5H,1-2H2,(H2,7,8
    ,9)(H2,10,11,12)/t3-/m0/s
    1;
    ISHNYNQEXZYUQN-VKHMYHEASA-N    		 C([C@@H](C(=O)CP(=O)(O)O)O)OP(=O)(O)O; C
    (C(C(=O)CP(=O)(O)O)O)OP(=O)(O)O; O=P(O)(
    O)OCC(O)C(=O)CP(=O)(O)O; O[CH](CO[P](O)(
    O)=O)C(=O)C[P](O)(O)=O; O[C@@H](CO[P](O)
    (O)=O)C(=O)C[P](O)(O)=O    		 3-HYDROXY-2-OXO-4-PHOPHONOXY- BUTYL)-PHOSPHONIC ACID
    35642
    S71
    CHEMBL3262026
    ZINC000098209390    		 8 C22 H28 N6 InChI=1S/C22H28N6/c1-14-5
    -19(27-21(24)7-14)4-3-16-
    9-18(13-26-12-16)17(11-23
    )10-20-6-15(2)8-22(25)28-
    20/h5-9,12-13,17H,3-4,10-
    11,23H2,1-2H3,(H2,24,27)(
    H2,25,28)/t17-/m0/s1;
    HKLFDCGBVFYQPQ-KRWDZBQOSA-N    		 Cc1cc(N)nc(CCc2cncc(c2)[CH](CN)Cc3cc(C)c
    c(N)n3)c1; Cc1cc(nc(c1)N)CCc2cc(cnc2)C(C
    c3cc(cc(n3)N)C)CN; Cc1cc(N)nc(CCc2cncc(c
    2)[C@H](CN)Cc3cc(C)cc(N)n3)c1; Cc1cc(nc(
    c1)N)CCc2cc(cnc2)[C@@H](Cc3cc(cc(n3)N)C)
    CN; n1c(N)cc(cc1CCc2cc(cnc2)C(Cc3nc(N)cc
    (c3)C)CN)C    		 (R)-6-(3-amino-2-(5-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)propyl)-4-methylpyridin-2-amine
    35643
    S72    		 4 C29 H35 F N6 O3 InChI=1S/C29H35FN6O3/c1-2
    0-28(33-34-36(20)18-22-6-
    4-3-5-7-22)29(39)32-25-14
    -10-21(11-15-25)16-27(38)
    35(19-26(37)31-2)17-23-8-
    12-24(30)13-9-23/h3-9,12-
    13,21,25H,10-11,14-19H2,1
    -2H3,(H,31,37)(H,32,39)/t
    21-,25+;
    VLFIXXJBXZWQID-IVHGUIJPSA-N    		 CNC(=O)CN(Cc1ccc(F)cc1)C(=O)C[C@H]2CC[C@
    H](CC2)NC(=O)c3nnn(Cc4ccccc4)c3C; Cc1c(n
    nn1Cc2ccccc2)C(=O)NC3CCC(CC3)CC(=O)N(Cc4
    ccc(cc4)F)CC(=O)NC; CNC(=O)CN(Cc1ccc(F)c
    c1)C(=O)C[CH]2CC[CH](CC2)NC(=O)c3nnn(Cc4
    ccccc4)c3C; Cc1c(nnn1Cc2ccccc2)C(=O)NC3C
    CC(CC3)CC(=O)N(Cc4ccc(F)cc4)CC(=O)NC    		 1-benzyl-N-[cis-4-(2-{[(4-fluorophenyl)methyl][2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)cyclohexyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide
    35644
    S73    		 1 C19 H20 F3 N3 O4 InChI=1S/C19H20F3N3O4/c20
    -19(21,22)29-17-5-1-13(2-
    6-17)10-24-8-7-16(11-24)2
    3-15-4-3-14(12-26)18(9-15
    )25(27)28/h1-6,9,16,23,26
    H,7-8,10-12H2/t16-/m0/s1;
    BFPNKWNLPSACDB-INIZCTEOSA-N    		 c1cc(ccc1CN2CC[C@@H](C2)Nc3ccc(c(c3)[N+]
    (=O)[O-])CO)OC(F)(F)F; OCc1ccc(N[CH]2CCN
    (C2)Cc3ccc(OC(F)(F)F)cc3)cc1[N+]([O-])=O
    ; OCc1ccc(N[C@H]2CCN(C2)Cc3ccc(OC(F)(F)F
    )cc3)cc1[N+]([O-])=O; [N+](c1c(CO)ccc(c1
    )NC3CCN(Cc2ccc(cc2)OC(F)(F)F)C3)([O-])=O
    ; c1cc(ccc1CN2CCC(C2)Nc3ccc(c(c3)[N+](=O
    )[O-])CO)OC(F)(F)F    		 (2-nitro-4-{[(3S)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol
    35645
    S74
    CHEMBL3401634
    ZINC000263621138    		 2 C30 H32 N2 O4 InChI=1S/C30H32N2O4/c33-2
    6(34)16-13-21-11-14-24(15
    -12-21)36-25-17-19-32(20-
    18-25)30(35)31-29-27(22-7
    -3-1-4-8-22)28(29)23-9-5-
    2-6-10-23/h1-12,14-15,25,
    27-29H,13,16-20H2,(H,31,3
    5)(H,33,34)/t27-,28+,29+;
    VQQDJLMIDZHNMF-WLNZHLEZSA-N    		 c1ccc(cc1)[C@@H]2[C@@H](C2NC(=O)N3CCC(CC
    3)Oc4ccc(cc4)CCC(=O)O)c5ccccc5; c1ccc(cc
    1)C2C(C2NC(=O)N3CCC(CC3)Oc4ccc(cc4)CCC(=
    O)O)c5ccccc5; OC(=O)CCc1ccc(O[CH]2CCN(CC
    2)C(=O)N[CH]3[CH]([CH]3c4ccccc4)c5ccccc5
    )cc1; OC(=O)CCc1ccc(O[C@H]2CCN(CC2)C(=O)
    N[C@@H]3[C@H]([C@H]3c4ccccc4)c5ccccc5)cc
    1; O=C(NC3C(c1ccccc1)C3c2ccccc2)N5CCC(Oc
    4ccc(cc4)CCC(=O)O)CC5    		 3-{4-[(1-{[(1s,2R,3S)-2,3-diphenylcyclopropyl]carbamoyl}piperidin-4-yl)oxy]phenyl}propanoic acid
    35646
    S76
    ZINC000001569825    		 1 C5 H7 N3 O2 InChI=1S/C5H7N3O2/c1-6-3-
    2-4(9)8-5(10)7-3/h2H,1H3,
    (H3,6,7,8,9,10);
    ISUVRRPGXQIRDM-UHFFFAOYSA-N    		 CNC1=CC(=O)NC(=O)N1 6-(METHYLAMINO)-1H-PYRIMIDINE-2,4-DIONE
    35647
    S77
    CHEMBL4462495
    ZINC000231368546    		 6 C18 H19 F N6 InChI=1S/C18H19FN6/c1-24-
    12-22-23-17(24)13-6-9-25(
    10-7-13)18-15(3-2-8-20-18
    )14-4-5-16(19)21-11-14/h2
    -5,8,11-13H,6-7,9-10H2,1H
    3;
    AJIAMIPUWJQSPR-UHFFFAOYSA-N    		 Cn1cnnc1C2CCN(CC2)c3c(cccn3)c4ccc(nc4)F;
    Cn1cnnc1C2CCN(CC2)c3ncccc3c4ccc(F)nc4    		 2-fluoranyl-5-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridin-3-yl]pyridine
    35648
    S78    		 1 C28 H38 N3 O3 InChI=1S/C28H37N3O3/c1-28
    (2,3)34-27(32)31-16-8-11-
    23(21-31)19-29-15-18-33-2
    6-13-7-12-25-24(26)14-17-
    30(25)20-22-9-5-4-6-10-22
    /h4-7,9-10,12-14,17,23,29
    H,8,11,15-16,18-21H2,1-3H
    3/p+1/t23-/m1/s1;
    JFPVRNAGSDCRRM-HSZRJFAPSA-O    		 CC(C)(C)OC(=O)N1CCCC(C1)C[NH2+]CCOc2cccc
    3c2ccn3Cc4ccccc4; CC(C)(C)OC(=O)N1CCC[C@
    H](C[NH2+]CCOc2cccc3n(Cc4ccccc4)ccc23)C1
    ; CC(C)(C)OC(=O)N1CCC[CH](C[NH2+]CCOc2cc
    cc3n(Cc4ccccc4)ccc23)C1; CC(C)(C)OC(=O)N
    1CCC[C@@H](C1)C[NH2+]CCOc2cccc3c2ccn3Cc4
    ccccc4    		 2-((1-benzyl-1H-indol-4-yl)oxy)-N-((1-(tert-butoxycarbonyl)piperidin-3-yl)methyl)ethan-1-aminium;
    [(3~{R})-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl-[2-[1-(phenylmethyl)indol-4-yl]oxyethyl]azanium
    35649
    S79
    DB08512
    ZINC000016052484    		 1 C20 H16 N6 O InChI=1S/C20H16N6O/c21-19
    -23-15-9-17-16(8-14(15)18
    (27)26-19)24-20(25-17)22-
    10-12-6-3-5-11-4-1-2-7-13
    (11)12/h1-9H,10H2,(H2,22,
    24,25)(H3,21,23,26,27);
    MCEZMMDIEXECTI-UHFFFAOYSA-N    		 c1ccc2c(c1)cccc2CNc3[nH]c4cc5c(cc4n3)C(=
    O)NC(=N5)N; NC1=Nc2cc3[nH]c(NCc4cccc5ccc
    cc45)nc3cc2C(=O)N1; O=C1NC(=Nc3c1cc2nc(n
    c2c3)NCc5c4ccccc4ccc5)N    		 6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    35650
    S7A
    ZINC000022148031    		 2 C7 H11 F3 N2 O InChI=1S/C7H11F3N2O/c8-7(
    9,10)5-6(13)12-3-1-11-2-4
    -12/h11H,1-5H2;
    RUISULBDMIMYAZ-UHFFFAOYSA-N    		 FC(F)(F)CC(=O)N1CCNCC1; C1CN(CCN1)C(=O)C
    C(F)(F)F    		 3,3,3-tris(fluoranyl)-1-piperazin-1-yl-propan-1-one
    35651
    S7B
    ZINC000058649390    		 1 C12 H12 O4 InChI=1S/C12H12O4/c1-7-3-
    2-4-9(11(13)14)10(7)16-12
    (15)8-5-6-8/h2-4,8H,5-6H2
    ,1H3,(H,13,14);
    RHIRFUJRCDAPMZ-UHFFFAOYSA-N    		 Cc1cccc(c1OC(=O)C2CC2)C(=O)O; O=C(Oc1c(c
    ccc1C(=O)O)C)C2CC2; Cc1cccc(C(O)=O)c1OC(
    =O)C2CC2    		 2-[(cyclopropylcarbonyl)oxy]-3-methylbenzoic acid
    35652
    S7C    		 2 C28 H27 Cl N4 O3 S InChI=1S/C28H27ClN4O3S/c1
    -2-21-15-33(25-13-31-12-1
    9-5-3-4-6-23(19)25)26(34)
    28(21)17-32(14-20-7-8-22(
    29)11-24(20)28)37(35,36)1
    8-27(16-30)9-10-27/h3-8,1
    1-13,21H,2,9-10,14-15,17-
    18H2,1H3/t21-,28-/m0/s1;
    BPMHGPSPIBHHKD-KMRXNPHXSA-N    		 N#CC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(C1
    )C(=O)N(CC2CC)c1cncc2ccccc21; CCC1CN(C(=
    O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)
    C#N)c5cncc6c5cccc6; CC[CH]1CN(C(=O)[C]12
    CN(Cc3ccc(Cl)cc23)[S](=O)(=O)CC4(CC4)C#N
    )c5cncc6ccccc56; CC[C@H]1CN(C(=O)[C@@]12
    CN(Cc3ccc(Cl)cc23)[S](=O)(=O)CC4(CC4)C#N
    )c5cncc6ccccc56; CC[C@H]1CN(C(=O)[C@@]12
    CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c
    5cncc6c5cccc6    		 1-{[(3'S,4'R)-6-chloro-4'-ethyl-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
    35653
    S7D
    ZINC000048232216    		 2 C10 H15 N3 O2 InChI=1S/C10H15N3O2/c1-9-
    7-12(5-6-15-9)10(14)8-13-
    4-2-3-11-13/h2-4,9H,5-8H2
    ,1H3/t9-/m0/s1;
    YJMLTHJLDUBVIC-VIFPVBQESA-N    		 C[CH]1CN(CCO1)C(=O)Cn2cccn2; C[C@H]1CN(C
    CO1)C(=O)Cn2cccn2; CC1CN(CCO1)C(=O)Cn2cc
    cn2    		 1-[(2~{S})-2-methylmorpholin-4-yl]-2-pyrazol-1-yl-ethanone
    35654
    S7E    		 0 C26 H32 N12 O5 InChI=1S/C26H32N12O5/c1-3
    5-9-15(28)7-17(35)23(40)3
    0-16-8-18(36(2)10-16)24(4
    1)33-19-11-38(4)22(32-19)
    26(43)34-20-12-37(3)21(31
    -20)25(42)29-6-5-14(27)13
    -39/h7-14H,5-6,27-28H2,1-
    4H3,(H,29,42)(H,30,40)(H,
    33,41)(H,34,43)/t14-/m0/s
    1;
    UZFBAFZKKPMVCV-AWEZNQCLSA-N    		 Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c(
    n3)C(=O)Nc4cn(c(n4)C(=O)NCC[C@@H](C=O)N)
    C)C)N; Cn1cc(N)cc1C(=O)Nc2cn(C)c(c2)C(=O
    )Nc3cn(C)c(n3)C(=O)Nc4cn(C)c(n4)C(=O)NCC
    [C@H](N)C=O; Cn1cc(cc1C(=O)Nc2cc(n(c2)C)
    C(=O)Nc3cn(c(n3)C(=O)Nc4cn(c(n4)C(=O)NCC
    C(C=O)N)C)C)N; Cn1cc(N)cc1C(=O)Nc2cn(C)c
    (c2)C(=O)Nc3cn(C)c(n3)C(=O)Nc4cn(C)c(n4)
    C(=O)NCC[CH](N)C=O    		 4-[[4-[(4-azanyl-1-methyl-pyrrol-2-yl)carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-~{N}-[2-[[(3~{S})-3-azanyl-4-oxidanylidene-butyl]carbamoyl]-1-methyl-imidazol-4-yl]-1-methyl-imidazole-2-carboxamide
    35655
    S7F    		 1 C12 H18 N4 O3 S InChI=1S/C12H18N4O3S/c1-8
    -5-10(6-15-11(8)13)20(18,
    19)16-4-2-3-9(7-16)12(14)
    17/h5-6,9H,2-4,7H2,1H3,(H
    2,13,15)(H2,14,17)/t9-/m0
    /s1;
    YMLLLXRQGHPOSV-VIFPVBQESA-N    		 Cc1cc(cnc1N)[S](=O)(=O)N2CCC[C@@H](C2)C(
    N)=O; Cc1cc(cnc1N)S(=O)(=O)N2CCCC(C2)C(=
    O)N; Cc1cc(cnc1N)[S](=O)(=O)N2CCC[CH](C2
    )C(N)=O; Cc1cc(cnc1N)S(=O)(=O)N2CCC[C@@H
    ](C2)C(=O)N; O=S(=O)(c1cc(C)c(N)nc1)N1CC
    CC(C1)C(N)=O    		 (3S)-1-(6-amino-5-methylpyridine-3-sulfonyl)piperidine-3-carboxamide
    35656
    S7G
    ZINC000019274807    		 3 C11 H14 N2 O InChI=1S/C11H14N2O/c1-8(1
    4)13-10-6-9-4-2-3-5-11(9)
    12-7-10/h2-5,10,12H,6-7H2
    ,1H3,(H,13,14)/t10-/m1/s1;
    HCEIEGOMGWEGOJ-SNVBAGLBSA-N    		 CC(=O)NC1Cc2ccccc2NC1; CC(=O)N[C@H]1CNc2
    ccccc2C1; CC(=O)N[CH]1CNc2ccccc2C1; CC(=
    O)N[C@@H]1Cc2ccccc2NC1    		 ~{N}-[(3~{R})-1,2,3,4-tetrahydroquinolin-3-yl]ethanamide
    35657
    S7H    		 1 C12 H17 N3 O6 InChI=1S/C12H17N3O6/c1-7(
    16)2-13-10(17)14(3-8-5-20
    -8)12(19)15(11(13)18)4-9-
    6-21-9/h7-9,16H,2-6H2,1H3
    /t7-,8-,9+/m1/s1;
    MRWWCVUTOFNJLM-HLTSFMKQSA-N    		 C[C@H](CN1C(=O)N(C(=O)N(C1=O)C[C@@H]2CO2
    )C[C@H]3CO3)O; C[CH](O)CN1C(=O)N(C[CH]2C
    O2)C(=O)N(C[CH]3CO3)C1=O; C[C@@H](O)CN1C
    (=O)N(C[C@H]2CO2)C(=O)N(C[C@@H]3CO3)C1=O
    ; CC(CN1C(=O)N(C(=O)N(C1=O)CC2CO2)CC3CO3
    )O    		 1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
    35658
    S7I    		 1 C23 H22 Cl N3 O2 S InChI=1S/C23H22ClN3O2S/c2
    4-17-6-8-19(9-7-17)29-23(
    10-1-2-11-23)22(28)27-18-
    5-3-4-15(12-18)16-13-20(2
    1(25)26)30-14-16/h3-9,12-
    14H,1-2,10-11H2,(H3,25,26
    )(H,27,28);
    BSMYIEBMKAPIJY-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)C2(CCCC2)Oc3ccc(cc3)Cl)
    c4cc(sc4)C(=N)N; [H]/N=C(/c1cc(cs1)c2ccc
    c(c2)NC(=O)C3(CCCC3)Oc4ccc(cc4)Cl)\N; NC
    (=N)c1scc(c1)c2cccc(NC(=O)C3(CCCC3)Oc4cc
    c(Cl)cc4)c2    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclopentane-1-carboxamide
    35659
    S7J
    ZINC000075847370    		 6 C6 H4 F3 N3 O InChI=1S/C6H4F3N3O/c7-6(8
    ,9)5-11-1-3(2-12-5)4(10)1
    3/h1-2H,(H2,10,13);
    OKRNBFHZDGTDRX-UHFFFAOYSA-N    		 c1c(cnc(n1)C(F)(F)F)C(=O)N; NC(=O)c1cnc(
    nc1)C(F)(F)F    		 2-(trifluoromethyl)pyrimidine-5-carboxamide
    35660
    S7K
    CHEMBL3262020
    ZINC000098209391    		 4 C22 H26 N4 InChI=1S/C22H26N4/c1-15-8
    -9-25-19(10-15)7-6-17-4-3
    -5-18(13-17)21(23)14-20-1
    1-16(2)12-22(24)26-20/h3-
    5,8-13,21H,6-7,14,23H2,1-
    2H3,(H2,24,26)/t21-/m0/s1;
    NRRPWROZZNIOKD-NRFANRHFSA-N    		 Cc1ccnc(CCc2cccc(c2)[C@@H](N)Cc3cc(C)cc(
    N)n3)c1; n1ccc(cc1CCc2cccc(c2)C(N)Cc3nc(
    N)cc(c3)C)C; Cc1ccnc(c1)CCc2cccc(c2)C(Cc
    3cc(cc(n3)N)C)N; Cc1ccnc(c1)CCc2cccc(c2)
    [C@H](Cc3cc(cc(n3)N)C)N; Cc1ccnc(CCc2ccc
    c(c2)[CH](N)Cc3cc(C)cc(N)n3)c1    		 (S)-6-(2-amino-2-(3-(2-(4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine
    35661
    S7L    		 1 C24 H22 N2 InChI=1S/C24H22N2/c1-3-7-
    21(8-4-1)19-25-15-11-23(1
    2-16-25)24-13-17-26(18-14
    -24)20-22-9-5-2-6-10-22/h
    1-18H,19-20H2/q+2;
    LUAZZOXZPVVGSO-UHFFFAOYSA-N    		 c1ccc(cc1)C[n+]2ccc(cc2)c3cc[n+](cc3)Cc4
    ccccc4; C(c1ccccc1)[n+]2ccc(cc2)c3cc[n+]
    (Cc4ccccc4)cc3    		 1-(phenylmethyl)-4-[1-(phenylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium
    35662
    S7M
    ZINC000013522390    		 3 C16 H25 N6 O5 S InChI=1S/C16H24N6O5S/c1-2
    -28(4-3-8(17)16(25)26)5-9
    -11(23)12(24)15(27-9)22-7
    -21-10-13(18)19-6-20-14(1
    0)22/h6-9,11-12,15,23-24H
    ,2-5,17H2,1H3,(H2-,18,19,
    20,25,26)/p+1/t8-,9+,11+,
    12+,15+,28-/m0/s1;
    UBQZUBPODLPCFG-XIFWJBDBSA-O    		 CC[S@@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H](
    [C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; O=C(O
    )C(N)CC[S+](CC)CC3OC(n2cnc1c(ncnc12)N)C(
    O)C3O; CC[S+](CC[CH](N)C(O)=O)C[CH]1O[CH
    ]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; CC[S+]
    (CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3N
    )O)O; CC[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[
    C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O    		 [(3S)-3-amino-3-carboxypropyl]{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}ethyls ulfonium;
    S-ADENOSYL ETHIONINE
    35663
    S7N    		 1 C22 H33 N3 O5 S InChI=1S/C22H33N3O5S/c1-1
    4(2)19(25-22(29)30-13-17-
    9-7-6-8-10-17)21(28)23-15
    (3)20(27)24-18(16(4)26)11
    -12-31-5/h6-10,14-15,18-1
    9H,11-13H2,1-5H3,(H,23,28
    )(H,24,27)(H,25,29)/t15-,
    18-,19+/m0/s1;
    XQQSDBOJVLTWFC-ZYSHUDEJSA-N    		 CSCC[CH](NC(=O)[CH](C)NC(=O)[CH](NC(=O)O
    Cc1ccccc1)C(C)C)C(C)=O; CSCC[C@H](NC(=O)
    [C@H](C)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C
    )C)C(C)=O; C[C@@H](C(=O)N[C@@H](CCSC)C(=
    O)C)NC(=O)[C@@H](C(C)C)NC(=O)OCc1ccccc1;
    CC(C)C(C(=O)NC(C)C(=O)NC(CCSC)C(=O)C)NC
    (=O)OCc1ccccc1    		 (phenylmethyl) ~{N}-[(2~{R})-3-methyl-1-[[(2~{S})-1-[[(3~{S})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate;
    Z-VAM-FMK;
    zVAM.fmk
    35664
    S7O    		 1 C10 H11 N4 O4 InChI=1S/C10H10N4O4/c1-13
    (5-8(15)16)9(17)6-2-3-7-1
    1-12-10(18)14(7)4-6/h2-4H
    ,5H2,1H3,(H2,12,15,16,18)
    /p+1;
    FPESGUDHYYBDOL-UHFFFAOYSA-O    		 CN(CC(O)=O)C(=O)c1ccc2NNC(=O)[n+]2c1; O=
    C(O)CN(C)C(=O)c1c[n+]2C(=O)NNc2cc1; CN(C
    C(=O)O)C(=O)c1ccc2[n+](c1)C(=O)NN2    		 2-[methyl-[(9-oxidanylidene-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl)carbonyl]amino]ethanoic acid
    35665
    S7P
    ZINC000263620973    		 1 C7 H15 O10 P InChI=1S/C7H15O10P/c8-2-7
    (12)6(11)4(10)5(17-7)3(9)
    1-16-18(13,14)15/h3-6,8-1
    2H,1-2H2,(H2,13,14,15)/t3
    -,4-,5-,6+,7-/m1/s1;
    RKCHIPUTSFLEHR-BNWJMWRWSA-N    		 C([C@H]([C@@H]1[C@H]([C@@H]([C@](O1)(CO)
    O)O)O)O)OP(=O)(O)O; OC[C@@]1(O)O[C@H]([C
    @H](O)CO[P](O)(O)=O)[C@@H](O)[C@@H]1O; O
    =P(O)(O)OCC(O)C1OC(O)(CO)C(O)C1O; OC[C]1
    (O)O[CH]([CH](O)CO[P](O)(O)=O)[CH](O)[CH
    ]1O; C(C(C1C(C(C(O1)(CO)O)O)O)O)OP(=O)(O
    )O    		 1-C-(hydroxymethyl)-6-O-phosphono-beta-D-altrofuranose;
    1-C-(hydroxymethyl)-6-O-phosphono-beta-D-altrose;
    1-C-(hydroxymethyl)-6-O-phosphono-D-altrose;
    1-C-(hydroxymethyl)-6-O-phosphono-altrose
    35666
    S7Q    		 1 C22 H33 N3 O5 S InChI=1S/C22H33N3O5S/c1-1
    4(2)19(25-22(29)30-13-17-
    9-7-6-8-10-17)21(28)23-15
    (3)20(27)24-18(16(4)26)11
    -12-31-5/h6-10,14-15,18-1
    9H,11-13H2,1-5H3,(H,23,28
    )(H,24,27)(H,25,29)/t15-,
    18-,19+/m1/s1;
    XQQSDBOJVLTWFC-LZQZEXGQSA-N    		 CSCC[CH](NC(=O)[CH](C)NC(=O)[CH](NC(=O)O
    Cc1ccccc1)C(C)C)C(C)=O; CSCC[C@@H](NC(=O
    )[C@@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)
    C(C)C)C(C)=O; CC(C)C(C(=O)NC(C)C(=O)NC(C
    CSC)C(=O)C)NC(=O)OCc1ccccc1; C[C@H](C(=O
    )N[C@H](CCSC)C(=O)C)NC(=O)[C@H](C(C)C)NC
    (=O)OCc1ccccc1    		 (phenylmethyl) ~{N}-[(2~{S})-3-methyl-1-[[(2~{R})-1-[[(3~{R})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate;
    zVAM.fmk
    35667
    S7R    		 1 C23 H24 Cl N5 O S InChI=1S/C23H24ClN5OS/c24
    -17-4-6-18(7-5-17)29-23(8
    -10-27-11-9-23)22(30)28-1
    9-3-1-2-15(12-19)16-13-20
    (21(25)26)31-14-16/h1-7,1
    2-14,27,29H,8-11H2,(H3,25
    ,26)(H,28,30);
    NWVQLOGJVFRATP-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)C2(CCNCC2)Nc3ccc(cc3)Cl
    )c4cc(sc4)C(=N)N; [H]/N=C(\c1cc(cs1)c2cc
    cc(c2)NC(=O)C3(CCNCC3)Nc4ccc(cc4)Cl)/N;
    NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCNCC3)Nc
    4ccc(Cl)cc4)c2    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-[(4-chlorophenyl)amino]piperidine-4-carboxamide
    35668
    S7S
    ZINC000000557550    		 3 C7 H13 N5 O InChI=1S/C7H13N5O/c1-3-5-
    6(13)8-7-9-11-12(4-2)10-7
    /h3-5H2,1-2H3,(H,8,10,13);
    DUUFAOAFBKVYMI-UHFFFAOYSA-N    		 CCCC(=O)Nc1nnn(n1)CC; CCCC(=O)Nc1nnn(CC)
    n1    		 ~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)butanamide
    35669
    S7T
    CHEMBL5094765    		 2 C19 H23 N3 O4 InChI=1S/C19H23N3O4/c1-4-
    15-17(12(3)23)11(2)20-18(
    15)19(25)21-14-7-5-6-13(1
    0-14)8-9-16(24)22-26/h5-7
    ,10,20,26H,4,8-9H2,1-3H3,
    (H,21,25)(H,22,24);
    JZECKTZTLWIBPJ-UHFFFAOYSA-N    		 CCc1c(c([nH]c1C(=O)Nc2cccc(c2)CCC(=O)NO)
    C)C(=O)C; CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc
    2cccc(CCC(=O)NO)c2    		 4-acetyl-3-ethyl-N-(3-(3-(hydroxyamino)-3-oxopropyl)phenyl)-5-methyl-1H-pyrrole-2-carboxamide;
    4-ethanoyl-3-ethyl-5-methyl-~{N}-[3-[3-(oxidanylamino)-3-oxidanylidene-propyl]phenyl]-1~{H}-pyrrole-2-carboxamide
    35670
    S7U    		 2 C27 H25 Cl N4 O3 S InChI=1S/C27H25ClN4O3S/c2
    8-21-7-6-20-15-31(36(34,3
    5)18-26(16-29)9-10-26)17-
    27(23(20)12-21)8-3-11-32(
    25(27)33)24-14-30-13-19-4
    -1-2-5-22(19)24/h1-2,4-7,
    12-14H,3,8-11,15,17-18H2/
    t27-/m1/s1;
    KBMBYPWORLDFDP-HHHXNRCGSA-N    		 c1ccc2c(c1)cncc2N3CCC[C@@]4(C3=O)CN(Cc5c
    4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N; Clc1ccc
    2CN(C[C@]3(CCCN(C3=O)c4cncc5ccccc45)c2c1
    )[S](=O)(=O)CC6(CC6)C#N; Clc1ccc2CN(C[C]
    3(CCCN(C3=O)c4cncc5ccccc45)c2c1)[S](=O)(
    =O)CC6(CC6)C#N; c1ccc2c(c1)cncc2N3CCCC4(
    C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)
    C#N; N#CC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2
    C2(CCCN(C2=O)c2cncc3ccccc32)C1    		 1-{[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-piperidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
    35671
    S7V
    ZINC000019851665    		 2 C12 H17 N O2 InChI=1S/C12H17NO2/c14-10
    -12-9-13(6-7-15-12)8-11-4
    -2-1-3-5-11/h1-5,12,14H,6
    -10H2/t12-/m1/s1;
    WQNIKIMRIXHNFF-GFCCVEGCSA-N    		 c1(ccccc1)CN2CCOC(CO)C2; OC[CH]1CN(CCO1)
    Cc2ccccc2; OC[C@H]1CN(CCO1)Cc2ccccc2; c1
    ccc(cc1)CN2CCOC(C2)CO; c1ccc(cc1)CN2CCO[
    C@H](C2)CO    		 [(2~{R})-4-(phenylmethyl)morpholin-2-yl]methanol
    35672
    S7W
    CHEMBL235993
    ZINC000000119895    		 1 C8 H9 F N2 O3 InChI=1S/C8H9FN2O3/c9-5-4
    -11(6-2-1-3-14-6)8(13)10-
    7(5)12/h4,6H,1-3H2,(H,10,
    12,13)/t6-/m1/s1;
    WFWLQNSHRPWKFK-ZCFIWIBFSA-N    		 C1CC(OC1)N2C=C(C(=O)NC2=O)F; C1C[C@@H](O
    C1)N2C=C(C(=O)NC2=O)F; FC1=CN([C@H]2CCCO
    2)C(=O)NC1=O; FC1=CN([CH]2CCCO2)C(=O)NC1
    =O    		 TEGAFUR
    35673
    S7X
    CHEMBL5219728    		 1 C22 H21 Cl F N5 O3 InChI=1S/C22H21ClFN5O3/c2
    3-15-7-3-5-13(19(15)24)11
    -26-22(32)17-9-4-10-28(17
    )18(30)12-29-16-8-2-1-6-1
    4(16)20(27-29)21(25)31/h1
    -3,5-8,17H,4,9-12H2,(H2,2
    5,31)(H,26,32)/t17-/m0/s1;
    CNXBYALMVOPTMF-KRWDZBQOSA-N    		 c1ccc2c(c1)c(nn2CC(=O)N3CCCC3C(=O)NCc4cc
    cc(c4F)Cl)C(=O)N; c1ccc2c(c1)c(nn2CC(=O)
    N3CCC[C@H]3C(=O)NCc4cccc(c4F)Cl)C(=O)N;
    NC(=O)c1nn(CC(=O)N2CCC[CH]2C(=O)NCc3cccc
    (Cl)c3F)c4ccccc14; NC(=O)c1nn(CC(=O)N2CC
    C[C@H]2C(=O)NCc3cccc(Cl)c3F)c4ccccc14; C
    lc1cccc(CNC(=O)C2CCCN2C(=O)Cn2nc(c3ccccc
    32)C(N)=O)c1F    		 1-{2-[(2S)-2-{[(3-chloro-2-fluorophenyl)methyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}-1H-indazole-3-carboxamide
    35674
    S7Y
    CHEMBL1110
    DB00969
    ZINC000013537284    		 10 C17 H18 N4 O InChI=1S/C17H18N4O/c1-11-
    13(19-10-18-11)9-21-8-7-1
    5-16(17(21)22)12-5-3-4-6-
    14(12)20(15)2/h3-6,10H,7-
    9H2,1-2H3,(H,18,19);
    JSWZEAMFRNKZNL-UHFFFAOYSA-N    		 Cc1c([nH]cn1)CN2CCc3c(c4ccccc4n3C)C2=O;
    Cn1c2CCN(Cc3[nH]cnc3C)C(=O)c2c4ccccc14    		 alosetron;
    5-methyl-2-[(4-methyl-1~{H}-imidazol-5-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one
    35675
    S7Z    		 0 C14 H6 F4 N2 O4 InChI=1S/C14H6F4N2O4/c15-
    7-1-5(13(21)22)2-8(16)11(
    7)19-20-12-9(17)3-6(14(23
    )24)4-10(12)18/h1-4H,(H,2
    1,22)(H,23,24)/b20-19-;
    UGNSRBICRLILLW-VXPUYCOJSA-N    		 c1c(cc(c(c1F)N=Nc2c(cc(cc2F)C(=O)O)F)F)C
    (=O)O; c1c(cc(c(c1F)/N=N\c2c(cc(cc2F)C(=
    O)O)F)F)C(=O)O; OC(=O)c1cc(F)c(N=Nc2c(F)
    cc(cc2F)C(O)=O)c(F)c1    		 (E)-(4-((2,6-difluoro-4-(hydroxymethyl)phenyl)diazenyl)-2,6-difluorophenyl)methanol;
    [4-[(~{Z})-[2,6-bis(fluoranyl)-4-(hydroxymethyl)phenyl]diazenyl]-3,5-bis(fluoranyl)phenyl]methanol
    35676
    S80
    DB02090
    ZINC000033821511    		 1 C20 H37 N3 O6 InChI=1S/C20H37N3O6/c1-14
    (2)13-16(15(7-6-11-24)19(
    26)22-28)18(25)21-17-8-4-
    5-9-23(20(17)27)10-12-29-
    3/h14-17,24,28H,4-13H2,1-
    3H3,(H,21,25)(H,22,26)/t1
    5-,16+,17-/m0/s1;
    JLEGVELHGVWFGG-BBWFWOEESA-N    		 COCCN1CCCC[C@H](NC(=O)[C@H](CC(C)C)[C@H]
    (CCCO)C(=O)NO)C1=O; CC(C)CC(C(CCCO)C(=O)
    NO)C(=O)NC1CCCCN(C1=O)CCOC; COCCN1CCCC[C
    H](NC(=O)[CH](CC(C)C)[CH](CCCO)C(=O)NO)C
    1=O; CC(C)C[C@H](C(CCCO)C(=O)NO)C(=O)N[C
    @H]1CCCCN(C1=O)CCOC; O=C(NO)C(CCCO)C(C(=
    O)NC1C(=O)N(CCOC)CCCC1)CC(C)C    		 N1-HYDROXY-2-(3-HYDROXY-PROPYL)-3-ISOBUTYL-N4-[1-(2-METHOXY-ETHYL)-2-OXO-AZEPAN-3-YL]-SUCCINAMIDE;
    A DISUBSTITUTED SUCCINYL CAPROLACTAM HYDROXYMATE MMP3 INHIBITOR
    35677
    S81
    ZINC000584905668    		 0 C12 H25 F N4 O5 InChI=1S/C12H25FN4O5/c13-
    6-5(2-14)21-12(7(17)9(6)1
    9)22-11-4(16)1-3(15)8(18)
    10(11)20/h3-12,18-20H,1-2
    ,14-17H2/t3-,4+,5-,6-,7-,
    8+,9+,10-,11-,12-/m1/s1;
    CRXNRBKQEXVRGM-ITWNYXCASA-N    		 NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O
    )[CH]2O)[CH](N)[CH](O)[CH]1F; C1C(C(C(C(
    C1N)OC2C(C(C(C(O2)CN)F)O)N)O)O)N; C1[C@H
    ]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C
    @@H]([C@H]([C@@H]([C@H](O2)CN)F)O)N)O)O)
    N; NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@
    H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C
    @@H]1F; C1(C(C(O)C(F)C(CN)O1)N)OC2C(C(O)
    C(N)CC2N)O    		 (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-glucopyranoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-glucoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-D-glucoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-glucoside
    35678
    S82
    CHEMBL1615216
    ZINC000064746663    		 2 C20 H26 N4 O2 InChI=1S/C20H26N4O2/c1-13
    (2)18-22-19(26-23-18)15-8
    -10-24(11-9-15)20(25)21-1
    7-12-16(17)14-6-4-3-5-7-1
    4/h3-7,13,15-17H,8-12H2,1
    -2H3,(H,21,25)/t16-,17+/m
    1/s1;
    WYQYSMZPAAVISB-SJORKVTESA-N    		 CC(C)c1nc(on1)C2CCN(CC2)C(=O)NC3CC3c4ccc
    cc4; CC(C)c1noc(n1)[CH]2CCN(CC2)C(=O)N[C
    H]3C[CH]3c4ccccc4; CC(C)c1noc(n1)[C@H]2C
    CN(CC2)C(=O)N[C@H]3C[C@@H]3c4ccccc4; O=C
    (NC2CC2c1ccccc1)N4CCC(c3nc(no3)C(C)C)CC4
    ; CC(C)c1nc(on1)C2CCN(CC2)C(=O)N[C@H]3C[
    C@@H]3c4ccccc4    		 4-[3-(1-methylethyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide
    35679
    S84
    CHEMBL3586662
    ZINC000263620501    		 2 C19 H25 F3 N4 InChI=1S/C19H25F3N4/c1-13
    -8-16(25-18(23)9-13)5-4-1
    4-10-15(19(20,21)22)12-17
    (11-14)26(3)7-6-24-2/h8-1
    2,24H,4-7H2,1-3H3,(H2,23,
    25);
    HEAUHZMVJKXAQR-UHFFFAOYSA-N    		 CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C(F)
    (F)F; Cc1cc(nc(c1)N)CCc2cc(cc(c2)N(C)CCN
    C)C(F)(F)F    		 N1-(3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-(TRIFLUOROMETHYL)PHENYL)-N1,N2-DIMETHYLETHANE-1,2-DIAMINE
    35680
    S85
    CHEMBL3586663
    ZINC000263621367    		 5 C18 H25 F N4 InChI=1S/C18H25FN4/c1-13-
    8-16(22-18(20)9-13)5-4-14
    -10-15(19)12-17(11-14)23(
    3)7-6-21-2/h8-12,21H,4-7H
    2,1-3H3,(H2,20,22);
    ZVNKMLXKHZSKMN-UHFFFAOYSA-N    		 CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1; C
    c1cc(nc(c1)N)CCc2cc(cc(c2)F)N(C)CCNC    		 N1-(3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-FLUOROPHENYL)-N1,N2-DIMETHYLETHANE-1,2-DIAMINE
    35681
    S86    		 1 C24 H22 Cl F2 N3 O2 S InChI=1S/C24H22ClF2N3O2S/
    c25-17-4-6-19(7-5-17)32-2
    3(8-10-24(26,27)11-9-23)2
    2(31)30-18-3-1-2-15(12-18
    )16-13-20(21(28)29)33-14-
    16/h1-7,12-14H,8-11H2,(H3
    ,28,29)(H,30,31);
    FYKCFYLMPNUFDD-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)C2(CCC(CC2)(F)F)Oc3ccc(
    cc3)Cl)c4cc(sc4)C(=N)N; NC(=N)c1scc(c1)c
    2cccc(NC(=O)C3(CCC(F)(F)CC3)Oc4ccc(Cl)cc
    4)c2; [H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)
    C3(CCC(CC3)(F)F)Oc4ccc(cc4)Cl)\N    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)-4,4-bis(fluoranyl)cyclohexane-1-carboxamide
    35682
    S87
    CHEMBL46
    DB00904    		 10 C18 H19 N3 O InChI=1S/C18H19N3O/c1-12-
    19-9-10-21(12)11-13-7-8-1
    6-17(18(13)22)14-5-3-4-6-
    15(14)20(16)2/h3-6,9-10,1
    3H,7-8,11H2,1-2H3;
    FELGMEQIXOGIFQ-UHFFFAOYSA-N    		 Cc1nccn1CC2CCc3c(c4ccccc4n3C)C2=O; Cn1c2
    CC[C@H](Cn3ccnc3C)C(=O)c2c4ccccc14; Cn1c
    2CC[CH](Cn3ccnc3C)C(=O)c2c4ccccc14    		 ondansetron;
    9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1~{H}-carbazol-4-one
    35683
    S88
    CHEMBL3233815
    ZINC000098209392    		 6 C25 H27 F N2 O InChI=1S/C25H27FN2O/c1-18
    (23-11-5-8-20-7-2-3-10-24
    (20)23)28-14-12-21(13-15-
    28)25(29)27-17-19-6-4-9-2
    2(26)16-19/h2-11,16,18,21
    H,12-15,17H2,1H3,(H,27,29
    )/t18-/m1/s1;
    XJTWGMHOQKGBDO-GOSISDBHSA-N    		 CC(c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4ccc
    c(c4)F; C[CH](N1CC[CH](CC1)C(=O)NCc2cccc
    (F)c2)c3cccc4ccccc34; C[C@@H](N1CC[C@H](
    CC1)C(=O)NCc2cccc(F)c2)c3cccc4ccccc34; F
    c1cccc(c1)CNC(=O)C4CCN(C(c3c2ccccc2ccc3)
    C)CC4; C[C@H](c1cccc2c1cccc2)N3CCC(CC3)C
    (=O)NCc4cccc(c4)F    		 N-[(3-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
    35684
    S89
    ZINC000095920842    		 1 C27 H28 N2 O3 InChI=1S/C27H28N2O3/c30-2
    0-24(18-22-12-6-2-7-13-22
    )28-27(32)25(19-23-14-8-3
    -9-15-23)29-26(31)17-16-2
    1-10-4-1-5-11-21/h1-17,24
    -25,30H,18-20H2,(H,28,32)
    (H,29,31)/b17-16+/t24-,25
    -/m0/s1;
    GEVQDXBVGFGWFA-KQRRRSJSSA-N    		 c1ccc(cc1)CC(CO)NC(=O)C(Cc2ccccc2)NC(=O)
    C=Cc3ccccc3; c1ccc(cc1)C[C@@H](CO)NC(=O)
    [C@H](Cc2ccccc2)NC(=O)/C=C/c3ccccc3; OC[
    C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(
    =O)/C=C/c3ccccc3; O=C(\\C=C\\c1ccccc1)NC
    (C(=O)NC(Cc2ccccc2)CO)Cc3ccccc3; OC[CH](
    Cc1ccccc1)NC(=O)[CH](Cc2ccccc2)NC(=O)C=C
    c3ccccc3    		 N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide
    35685
    S8A
    CHEMBL3125555
    ZINC000000333914    		 1 C9 H7 N O5 S InChI=1S/C9H7NO5S/c11-8(1
    2)5-10-9(13)6-3-1-2-4-7(6
    )16(10,14)15/h1-4H,5H2,(H
    ,11,12);
    MQAZHTHFEBUHCD-UHFFFAOYSA-N    		 OC(=O)CN1C(=O)c2ccccc2[S]1(=O)=O; c1ccc2
    c(c1)C(=O)N(S2(=O)=O)CC(=O)O; O=C2c1cccc
    c1S(=O)(N2CC(O)=O)=O    		 (1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid
    35686
    S8B
    CHEMBL2431212
    ZINC000095642812    		 1 C16 H15 N3 O InChI=1S/C16H15N3O/c1-12(
    2)19-16(20)15-6-5-14(11-1
    8-15)4-3-13-7-9-17-10-8-1
    3/h5-12H,1-2H3,(H,19,20);
    STAFRSGTRKNXHF-UHFFFAOYSA-N    		 CC(C)NC(=O)c1ccc(cn1)C#Cc2ccncc2 ~{N}-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide
    35687
    S8D
    ZINC000045838934    		 2 C10 H20 N2 O2 InChI=1S/C10H20N2O2/c1-4-
    11-10(13)6-12-5-9(3)14-7-
    8(12)2/h8-9H,4-7H2,1-3H3,
    (H,11,13)/t8-,9+/m0/s1;
    YXUGPUQOOJOCPJ-DTWKUNHWSA-N    		 CCNC(=O)CN1CC(OCC1C)C; CCNC(=O)CN1C[CH](
    C)OC[CH]1C; CCNC(=O)CN1C[C@H](OC[C@@H]1C
    )C; CCNC(=O)CN1C[C@@H](C)OC[C@@H]1C    		 2-[(2~{R},5~{S})-2,5-dimethylmorpholin-4-yl]-~{N}-ethyl-ethanamide
    35688
    S8E    		 1 C9 H19 Br N5 O4 P InChI=1S/C9H19BrN5O4P/c1-
    3-12-20(18,13-5-4-10)19-7
    -8-6-11-9(14(8)2)15(16)17
    /h6,16-17H,3-5,7H2,1-2H3,
    (H2,12,13,18)/t20-/m1/s1;
    GTMVCVDSEXJDHD-HXUWFJFHSA-N    		 CCNP(=O)(NCCBr)OCc1cnc(n1C)N(O)O; CCN[P]
    (=O)(NCCBr)OCc1cnc(N(O)O)n1C; CCN[P@](=O
    )(NCCBr)OCc1cnc(n1C)N(O)O; CCN[P@](=O)(N
    CCBr)OCc1cnc(N(O)O)n1C    		 5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{N},~{N}-bis(oxidanyl)imidazol-2-amine
    35689
    S8F
    CHEMBL3547105
    ZINC000263620738    		 2 C17 H18 F N5 InChI=1S/C17H18FN5/c18-15
    -5-1-3-14(11-15)4-2-7-19-
    12-16-6-8-21-17(22-16)23-
    10-9-20-13-23/h1,3,5-6,8-
    11,13,19H,2,4,7,12H2;
    MFPWDFATUAKLEA-UHFFFAOYSA-N    		 c1cc(cc(c1)F)CCCNCc2ccnc(n2)n3ccnc3; Fc1
    cccc(CCCNCc2ccnc(n2)n3ccnc3)c1; Fc1cccc(
    c1)CCCNCc2nc(ncc2)n3ccnc3    		 3-(3-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)pyrimidin-4-yl]methyl}propan-1-amine;
    N-(2-(1H-IMIDAZOL-1-YL)-4-PYRIMIDYLMETHYL)-3-(3-FLUOROPHENYL)PROPAN-1-AMINE
    35690
    S8G
    ZINC000084124191    		 3 C9 H15 F3 N2 O InChI=1S/C9H15F3N2O/c10-9
    (11,12)4-3-8(15)14-5-1-2-
    7(13)6-14/h7H,1-6,13H2/t7
    -/m1/s1;
    GPYQCFFYXYYNET-SSDOTTSWSA-N    		 N[C@@H]1CCCN(C1)C(=O)CCC(F)(F)F; N[CH]1C
    CCN(C1)C(=O)CCC(F)(F)F; C1CC(CN(C1)C(=O)
    CCC(F)(F)F)N; C1C[C@H](CN(C1)C(=O)CCC(F)
    (F)F)N    		 1-[(3~{R})-3-azanylpiperidin-1-yl]-4,4,4-tris(fluoranyl)butan-1-one
    35691
    S8H    		 1 C13 H23 N3 O6 S InChI=1S/C13H23N3O6S/c1-7
    (2)22-11(18)5-15-12(19)9(
    6-23)16-10(17)4-3-8(14)13
    (20)21/h7-9,23H,3-6,14H2,
    1-2H3,(H,15,19)(H,16,17)(
    H,20,21)/t8-,9+/m0/s1;
    MVNCPACIPXNJIW-DTWKUNHWSA-N    		 CC(C)OC(=O)CNC(=O)[C@@H](CS)NC(=O)CC[C@@
    H](C(=O)O)N; CC(C)OC(=O)CNC(=O)[CH](CS)N
    C(=O)CC[CH](N)C(O)=O; CC(C)OC(=O)CNC(=O)
    [C@@H](CS)NC(=O)CC[C@H](N)C(O)=O; CC(C)O
    C(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N    		 (2~{S})-2-azanyl-5-oxidanylidene-5-[[(2~{S})-1-oxidanylidene-1-[(2-oxidanylidene-2-propan-2-yloxy-ethyl)amino]-3-sulfanyl-propan-2-yl]amino]pentanoic acid
    35692
    S8I    		 1 C14 H18 N2 InChI=1S/C14H18N2/c1-3-15
    -9-5-13(6-10-15)14-7-11-1
    6(4-2)12-8-14/h5-12H,3-4H
    2,1-2H3/q+2;
    QTQLUUDYDWDXNA-UHFFFAOYSA-N    		 CC[n+]1ccc(cc1)c2cc[n+](CC)cc2; CC[n+]1c
    cc(cc1)c2cc[n+](cc2)CC    		 1-ethyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium
    35693
    S8J
    ZINC000000558131    		 1 C11 H13 N5 O2 InChI=1S/C11H13N5O2/c1-3-
    18-9-6-4-5-8(7-9)10(17)12
    -11-13-15-16(2)14-11/h4-7
    H,3H2,1-2H3,(H,12,14,17);
    QUQSTKZNAZQZRQ-UHFFFAOYSA-N    		 CCOc1cccc(c1)C(=O)Nc2nnn(n2)C; CCOc1cccc
    (c1)C(=O)Nc2nnn(C)n2    		 3-ethoxy-~{N}-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
    35694
    S8K    		 1 C27 H35 N3 O5 S InChI=1S/C27H35N3O5S/c1-2
    7(2,3)35-26(31)29-16-8-9-
    21(20-29)19-28-15-18-34-2
    5-13-7-12-24-23(25)14-17-
    30(24)36(32,33)22-10-5-4-
    6-11-22/h4-7,10-14,17,21,
    28H,8-9,15-16,18-20H2,1-3
    H3/t21-/m0/s1;
    PAIRCARNMCVGAC-NRFANRHFSA-N    		 CC(C)(C)OC(=O)N1CCC[C@@H](CNCCOc2cccc3n(
    ccc23)[S](=O)(=O)c4ccccc4)C1; CC(C)(C)OC
    (=O)N1CCC[C@H](C1)CNCCOc2cccc3c2ccn3S(=O
    )(=O)c4ccccc4; CC(C)(C)OC(=O)N1CCCC(C1)C
    NCCOc2cccc3c2ccn3S(=O)(=O)c4ccccc4; CC(C
    )(C)OC(=O)N1CCC[CH](CNCCOc2cccc3n(ccc23)
    [S](=O)(=O)c4ccccc4)C1    		 ~{tert}-butyl (3~{S})-3-[[2-[1-(phenylsulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate
    35695
    S8L    		 1 C10 H16 N O14 P3 InChI=1S/C10H16NO14P3/c12
    -4-6-2-1-3-11(6)10-9(14)8
    (13)7(23-10)5-22-27(18,19
    )25-28(20,21)24-26(15,16)
    17/h1-4,7-10,13-14H,5H2,(
    H,18,19)(H,20,21)(H2,15,1
    6,17)/t7-,8-,9-,10?/m1/s1;
    CLXMUGOYLDUWBK-PBVVMKELSA-N    		 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cccc
    2C=O)C(O)C1O; c1cc(n(c1)C2C(C(C(O2)COP(=
    O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C=O; O[CH]1
    [CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)n2cccc2C=O; O[C@H]1[C@@H](
    O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)
    O[P](O)(O)=O)n2cccc2C=O; c1cc(n(c1)C2[C@
    @H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O
    P(=O)(O)O)O)O)C=O    		 1-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-1H-pyrrole-2-carbaldehyde
    35696
    S8M
    ZINC000263620904    		 2 C14 H20 N10 O3 S InChI=1S/C14H20N10O3S/c15
    -6(12-20-22-23-21-12)1-2-
    28-3-7-9(25)10(26)14(27-7
    )24-5-19-8-11(16)17-4-18-
    13(8)24/h4-7,9-10,14,25-2
    6H,1-3,15H2,(H2,16,17,18)
    (H,20,21,22,23)/t6-,7+,9+
    ,10+,14+/m0/s1;
    PRVMDGXUVZTDPT-XLZJSAHRSA-N    		 N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc
    3c(N)ncnc23)c4[nH]nnn4; N[C@@H](CCSC[C@H
    ]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc
    23)c4[nH]nnn4; c1nc(c2c(n1)n(cn2)C3C(C(C
    (O3)CSCCC(c4[nH]nnn4)N)O)O)N; c1nc(c2c(n
    1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSC
    C[C@@H](c4[nH]nnn4)N)O)O)N    		 (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[[(3~{S})-3-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propyl]sulfanylmethyl]oxolane-3,4-diol
    35697
    S8N    		 2 C38 H51 N3 O8 InChI=1S/C38H51N3O8/c1-38
    (2)37(45)39-34(26-12-7-6-
    8-13-26)35(43)41-21-10-9-
    16-29(41)36(44)49-30(19-1
    7-25-18-20-31(46-4)32(22-
    25)47-5)27-14-11-15-28(23
    -27)48-24-33(42)40(38)3/h
    11,14-15,18,20,22-23,26,2
    9-30,34H,6-10,12-13,16-17
    ,19,21,24H2,1-5H3,(H,39,4
    5)/t29-,30+,34+/m0/s1;
    NZPKRKKGZFFBRG-YIQDYSAESA-N    		 CC1(C(=O)NC(C(=O)N2CCCCC2C(=O)OC(c3cccc(
    c3)OCC(=O)N1C)CCc4ccc(c(c4)OC)OC)C5CCCCC
    5)C; CC1(C(=O)N[C@@H](C(=O)N2CCCC[C@H]2C
    (=O)O[C@@H](c3cccc(c3)OCC(=O)N1C)CCc4ccc
    (c(c4)OC)OC)C5CCCCC5)C; COc1ccc(CC[C@H]2
    OC(=O)[C@@H]3CCCCN3C(=O)[C@H](NC(=O)C(C)
    (C)N(C)C(=O)COc4cccc2c4)C5CCCCC5)cc1OC;
    COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH
    ](NC(=O)C(C)(C)N(C)C(=O)COc4cccc2c4)C5CC
    CCC5)cc1OC    		 (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone
    35698
    S8O    		 1 C24 H24 Cl N3 O2 S InChI=1S/C24H24ClN3O2S/c2
    5-18-7-9-20(10-8-18)30-24
    (11-2-1-3-12-24)23(29)28-
    19-6-4-5-16(13-19)17-14-2
    1(22(26)27)31-15-17/h4-10
    ,13-15H,1-3,11-12H2,(H3,2
    6,27)(H,28,29);
    BCUGHKZCCBCPSF-UHFFFAOYSA-N    		 [H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C3(CCC
    CC3)Oc4ccc(cc4)Cl)/N; c1cc(cc(c1)NC(=O)C
    2(CCCCC2)Oc3ccc(cc3)Cl)c4cc(sc4)C(=N)N;
    NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCCCC3)Oc
    4ccc(Cl)cc4)c2    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclohexane-1-carboxamide
    35699
    S8P
    ZINC000096782552    		 1 C10 H14 N2 O2 S InChI=1S/C10H14N2O2S/c1-7
    -5-9(12-15-7)10(13)11-6-8
    -3-2-4-14-8/h5,8H,2-4,6H2
    ,1H3,(H,11,13)/t8-/m0/s1;
    PYHOSVJXCWPVCG-QMMMGPOBSA-N    		 Cc1cc(ns1)C(=O)NC[C@@H]2CCCO2; Cc1snc(c1
    )C(=O)NC[CH]2CCCO2; Cc1snc(c1)C(=O)NC[C@
    @H]2CCCO2; Cc1cc(ns1)C(=O)NCC2CCCO2    		 5-methyl-~{N}-[[(2~{S})-oxolan-2-yl]methyl]-1,2-thiazole-3-carboxamide
    35700
    S8Q    		 2 C22 H32 N2 O5 InChI=1S/C22H32N2O5/c1-15
    -12-24(13-16(2)28-15)22(2
    5)14-27-23-17(3)18-9-10-2
    0(26-4)21(11-18)29-19-7-5
    -6-8-19/h9-11,15-16,19H,5
    -8,12-14H2,1-4H3/b23-17-/
    t15-,16-/m0/s1;
    FNQKMGFRSDCOQF-YOYLNRMTSA-N    		 COc1ccc(cc1OC2CCCC2)\C(C)=N/OCC(=O)N3C[C
    @H](C)O[C@@H](C)C3; C[C@H]1CN(C[C@@H](O1
    )C)C(=O)CO/N=C(/C)\c2ccc(c(c2)OC3CCCC3)O
    C; CC1CN(CC(O1)C)C(=O)CON=C(C)c2ccc(c(c2
    )OC3CCCC3)OC; COc1ccc(cc1OC2CCCC2)C(C)=N
    OCC(=O)N3C[CH](C)O[CH](C)C3    		 2-[(~{Z})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone
    35701
    S8R    		 8 C25 H30 N8 O10 InChI=1S/C25H30N8O10/c26-
    25-31-20-19(22(39)32-25)3
    3(11-34)14(10-28-20)9-27-
    13-3-1-12(2-4-13)21(38)30
    -16(24(42)43)5-7-17(35)29
    -15(23(40)41)6-8-18(36)37
    /h1-4,11,14-16,27H,5-10H2
    ,(H,29,35)(H,30,38)(H,36,
    37)(H,40,41)(H,42,43)(H4,
    26,28,31,32,39)/t14-,15+,
    16+/m1/s1;
    QZHOZGNCYBQAQZ-PMPSAXMXSA-N    		 c1cc(ccc1C(=O)N[C@@H](CCC(=O)N[C@@H](CCC
    (=O)O)C(=O)O)C(=O)O)NC[C@H]2CNc3c(c(nc(n
    3)N)O)N2C=O; Nc1nc(O)c2N(C=O)[C@H](CNc3c
    cc(cc3)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(O)
    =O)C(O)=O)C(O)=O)CNc2n1; O=C(O)C(CCC(=O)
    O)NC(=O)CCC(NC(=O)c1ccc(cc1)NCC1CNc2nc(N
    )nc(O)c2N1C=O)C(=O)O; c1cc(ccc1C(=O)NC(C
    CC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)NCC2CNc3
    c(c(nc(n3)N)O)N2C=O; Nc1nc(O)c2N(C=O)[CH
    ](CNc3ccc(cc3)C(=O)N[CH](CCC(=O)N[CH](CC
    C(O)=O)C(O)=O)C(O)=O)CNc2n1    		 N-[4-({[(6R)-2-amino-5-formyl-4-hydroxy-5,6,7,8-tetrahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-glutamic acid
    35702
    S8T
    ZINC000142546492    		 2 C17 H17 F S InChI=1S/C17H17FS/c1-11(2
    )13-6-8-16-14(9-13)4-3-12
    -5-7-15(18)10-17(12)19-16
    /h5-11H,3-4H2,1-2H3;
    QEZUZXXLBLAREJ-UHFFFAOYSA-N    		 CC(C)c1ccc2Sc3cc(F)ccc3CCc2c1; CC(C)c1cc
    c2c(c1)CCc3ccc(cc3S2)F    		 9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine;
    Isofloxythepin
    35703
    S8U    		 0 C10 H14 N O7 P InChI=1S/C10H14NO7P/c12-5
    -7-2-1-3-11(7)10-4-8(13)9
    (18-10)6-17-19(14,15)16/h
    1-3,5,8-10,13H,4,6H2,(H2,
    14,15,16)/t8-,9+,10+/m0/s
    1;
    YMLCJIMQBIRZRA-IVZWLZJFSA-N    		 c1cc(n(c1)C2CC(C(O2)COP(=O)(O)O)O)C=O; O
    [C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cc
    cc2C=O; O=P(O)(O)OCC1OC(CC1O)n1cccc1C=O;
    O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cccc2
    C=O; c1cc(n(c1)[C@H]2C[C@@H]([C@H](O2)CO
    P(=O)(O)O)O)C=O    		 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-pyrrole-2-carbaldehyde
    35704
    S8V
    ZINC000022562148    		 1 C8 H15 N O InChI=1S/C8H15NO/c1-2-8(1
    )9-5-7-3-4-10-6-7/h7-9H,1
    -6H2/t7-/m0/s1;
    XTBAPHZUOIOBDQ-ZETCQYMHSA-N    		 C1C[CH](CNC2CC2)CO1; C1C[C@@H](CNC2CC2)C
    O1; C1COC[C@@H]1CNC2CC2; C1CC1NCC2CCOC2    		 ~{N}-[[(3~{S})-oxolan-3-yl]methyl]cyclopropanamine
    35705
    S8W    		 2 C22 H24 N8 O InChI=1S/C22H24N8O/c1-12(
    31)26-19-7-16(4-5-17(19)1
    8-6-13(18)9-23)27-20-8-21
    (28-15-2-3-15)30-22(29-20
    )14(10-24)11-25-30/h4-5,7
    -8,11,13,15,18,28H,2-3,6,
    9,23H2,1H3,(H,26,31)(H,27
    ,29)/t13-,18+/m0/s1;
    CAQMRKQVHMXQJL-SCLBCKFNSA-N    		 CC(=O)Nc1cc(ccc1[C@@H]2C[C@H]2CN)Nc3cc(n
    4c(n3)c(cn4)C#N)NC5CC5; CC(=O)Nc1cc(Nc2c
    c(NC3CC3)n4ncc(C#N)c4n2)ccc1[CH]5C[CH]5C
    N; CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4
    n2)ccc1[C@@H]5C[C@H]5CN; CC(=O)Nc1cc(ccc
    1C2CC2CN)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5    		 ~{N}-[2-[(1~{R},2~{R})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
    35706
    S8X    		 1 C15 H16 N4 S InChI=1S/C15H16N4S/c1-11-
    8-9-12(2)18(11)19-14(16-1
    7-15(19)20)10-13-6-4-3-5-
    7-13/h3-9H,10H2,1-2H3,(H,
    17,20);
    RELMDEQDIYEQJL-UHFFFAOYSA-N    		 Cc1ccc(C)n1n2c(S)nnc2Cc3ccccc3; Cc1ccc(C
    )n1n1c(nnc1S)Cc1ccccc1; Cc1ccc(n1n2c(nnc
    2S)Cc3ccccc3)C    		 5-benzyl-4-(2,5-dimethyl-1H-pyrrol-1-yl)-4H-1,2,4-triazole-3-thiol
    35707
    S8Y
    ZINC000095920979    		 4 C23 H27 N3 O6 InChI=1S/C23H27N3O6/c1-23
    (2,3)25-20(27)18(14-8-6-5
    -7-9-14)24-22(30)26(4)12-
    15-10-11-16-19(32-13-31-1
    6)17(15)21(28)29/h5-11,18
    H,12-13H2,1-4H3,(H,24,30)
    (H,25,27)(H,28,29)/t18-/m
    1/s1;
    MTAQSNRDDITUHH-GOSISDBHSA-N    		 CC(C)(C)NC(=O)C(c1ccccc1)NC(=O)N(C)Cc2cc
    c3c(c2C(=O)O)OCO3; CN(Cc1ccc2OCOc2c1C(O)
    =O)C(=O)N[CH](C(=O)NC(C)(C)C)c3ccccc3; O
    =C(NC(C)(C)C)C(c1ccccc1)NC(=O)N(C)Cc2ccc
    3OCOc3c2C(=O)O; CC(C)(C)NC(=O)[C@@H](c1c
    cccc1)NC(=O)N(C)Cc2ccc3c(c2C(=O)O)OCO3;
    CN(Cc1ccc2OCOc2c1C(O)=O)C(=O)N[C@@H](C(=
    O)NC(C)(C)C)c3ccccc3    		 5-[[[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid
    35708
    S8Z
    ZINC000073313183    		 1 C23 H20 F4 N4 O2 InChI=1S/C23H20F4N4O2/c1-
    32-11-3-5-15-4-2-6-17(12-
    15)23(16-7-9-18(10-8-16)3
    3-20(24)25)19-29-13-22(26
    ,27)14-31(19)21(28)30-23/
    h2,4,6-10,12,20H,11,13-14
    H2,1H3,(H2,28,30)/t23-/m1
    /s1;
    DOQWIXXNZSOWDD-HSZRJFAPSA-N    		 COCC#Cc1cccc(c1)C2(C3=NCC(CN3C(=N2)N)(F)
    F)c4ccc(cc4)OC(F)F; COCC#Cc1cccc(c1)[C@@
    ]2(C3=NCC(CN3C(=N2)N)(F)F)c4ccc(cc4)OC(F
    )F; COCC#Cc1cccc(c1)[C]2(N=C(N)N3CC(F)(F
    )CN=C23)c4ccc(OC(F)F)cc4; COCC#Cc1cccc(c
    1)[C@]2(N=C(N)N3CC(F)(F)CN=C23)c4ccc(OC(
    F)F)cc4; FC(F)Oc1ccc(cc1)C3(N=C(N)N2C3=N
    CC(F)(F)C2)c4cccc(C#CCOC)c4    		 (8R)-8-[4-(DIFLUOROMETHOXY)PHENYL]-3,3-DIFLUORO-8-[3-(3-METHOXYPROP-1-YN-1-YL)PHENYL]-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMIDIN-6-AMINE
    35709
    S90
    ZINC000261088270    		 1 C20 H27 F N4 InChI=1S/C20H27FN4/c1-14-
    9-17(24-20(22)10-14)4-3-1
    5-11-16(21)13-19(12-15)25
    (8-7-23-2)18-5-6-18/h9-13
    ,18,23H,3-8H2,1-2H3,(H2,2
    2,24);
    CZBLKBKVAIKTJH-UHFFFAOYSA-N    		 CNCCN(C1CC1)c2cc(F)cc(CCc3cc(C)cc(N)n3)c
    2; Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)N(CCNC)C
    3CC3    		 N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-fluorophenyl)-N1-cyclopropyl-N2-methylethane-1,2-diamine
    35710
    S91
    DB08513
    ZINC000039018730    		 2 C20 H19 N5 O3 InChI=1S/C20H19N5O3/c1-12
    -3-2-4-15(9-12)23-19-16(1
    8(21)28)11-22-20(25-19)24
    -14-7-5-13(6-8-14)10-17(2
    6)27/h2-9,11H,10H2,1H3,(H
    2,21,28)(H,26,27)(H2,22,2
    3,24,25);
    PAIQRYUOBBCBSE-UHFFFAOYSA-N    		 Cc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3)CC(=O)
    O)C(=O)N; O=C(O)Cc1ccc(cc1)Nc2nc(c(cn2)C
    (=O)N)Nc3cc(ccc3)C; Cc1cccc(Nc2nc(Nc3ccc
    (CC(O)=O)cc3)ncc2C(N)=O)c1    		 [4-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENYL]ACETIC ACID;
    (4-{[5-CARBAMOYL-4-(3-METHYLANILINO)PYRIMIDIN-2-YL]AMINO}PHENYL)ACETIC ACID
    35711
    S92    		 2 C24 H26 N10 O InChI=1S/C24H26N10O/c25-1
    3-17-15-27-34-20(28-18-5-
    6-18)12-19(29-24(17)34)22
    -23(16-4-7-21(35)26-14-16
    )33(31-30-22)11-10-32-8-2
    -1-3-9-32/h4,7,12,14-15,1
    8,28H,1-3,5-6,8-11H2,(H,2
    6,35);
    DSBYVYTVSKXJPZ-UHFFFAOYSA-N    		 c1c(nc2c(cnn2c1NC3CC3)C#N)c4c(n(nn4)CCN5
    CCCCC5)C6=CNC(=O)C=C6; O=C1NC=C(C=C1)c2n
    (CCN3CCCCC3)nnc2c4cc(NC5CC5)n6ncc(C#N)c6
    n4    		 7-(cyclopropylamino)-5-(5-(6-oxo-1,6-dihydropyridin-3-yl)-1-(2-(piperidin-1-yl)ethyl)-1H-1,2,3-triazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
    35712
    S93    		 2 C18 H21 Cl F N5 O2 InChI=1S/C18H21ClFN5O2/c1
    -18(2,3)22-17(27)24-6-7-2
    5-13(9-24)14(16(21)26)15(
    23-25)10-4-5-12(20)11(19)
    8-10/h4-5,8H,6-7,9H2,1-3H
    3,(H2,21,26)(H,22,27);
    PJIBAKKGFKDBLW-UHFFFAOYSA-N    		 CC(C)(C)NC(=O)N1CCn2c(c(c(n2)c3ccc(c(c3)
    Cl)F)C(=O)N)C1; CC(C)(C)NC(=O)N1CCn2nc(c
    3ccc(F)c(Cl)c3)c(C(N)=O)c2C1    		 ~{N}5-~{tert}-butyl-2-(3-chloranyl-4-fluoranyl-phenyl)-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
    35713
    S94
    CHEMBL3114611
    ZINC000103269894    		 2 C21 H24 N2 O2 InChI=1S/C21H24N2O2/c24-2
    1(22-20-15-19(20)16-7-3-1
    -4-8-16)23-13-11-18(12-14
    -23)25-17-9-5-2-6-10-17/h
    1-10,18-20H,11-15H2,(H,22
    ,24)/t19-,20+/m1/s1;
    SAKQSHLUPVUJDT-UXHICEINSA-N    		 O=C(N[CH]1C[CH]1c2ccccc2)N3CC[CH](CC3)Oc
    4ccccc4; c1ccc(cc1)C2CC2NC(=O)N3CCC(CC3)
    Oc4ccccc4; O=C(N[C@H]1C[C@@H]1c2ccccc2)N
    3CC[C@@H](CC3)Oc4ccccc4; c1ccc(cc1)[C@H]
    2C[C@@H]2NC(=O)N3CCC(CC3)Oc4ccccc4; O=C(
    NC2CC2c1ccccc1)N4CCC(Oc3ccccc3)CC4    		 4-phenoxy-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide
    35714
    S95
    ZINC000001681255    		 2 C9 H7 N O3 S InChI=1S/C9H7NO3S/c11-14(
    12,13)9-3-1-2-7-6-10-5-4-
    8(7)9/h1-6H,(H,11,12,13);
    YFMJTLUPSMCTOQ-UHFFFAOYSA-N    		 c1cc2cnccc2c(c1)S(=O)(=O)O; O[S](=O)(=O)
    c1cccc2cnccc12    		 isoquinoline-5-sulfonic acid
    35715
    S96    		 2 C15 H18 N3 O13 P3 S InChI=1S/C15H18N3O13P3S/c
    19-12-9(6-28-33(24,25)31-
    34(26,27)30-32(21,22)23)2
    9-15(13(12)20)18-7-17-11-
    8(3-4-16-14(11)18)10-2-1-
    5-35-10/h1-5,7,9,12-13,15
    ,19-20H,6H2,(H,24,25)(H,2
    6,27)(H2,21,22,23)/t9-,12
    -,13-,15-/m1/s1;
    SAOUNFXHOUBCDP-QGMIFYJMSA-N    		 O[C@@H]1[C@@H](CO[P](O)(=O)O[P](O)(=O)O[
    P](O)(O)=O)O[C@H]([C@@H]1O)n2cnc3c(ccnc2
    3)c4sccc4; O[CH]1[CH](CO[P](O)(=O)O[P](O
    )(=O)O[P](O)(O)=O)O[CH]([CH]1O)n2cnc3c(c
    cnc23)c4sccc4; c1cc(sc1)c2ccnc3c2ncn3C4C
    (C(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)
    O; c1cc(sc1)c2ccnc3c2ncn3C4[C@@H]([C@@H]
    ([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)
    O)O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(C
    (O)C1O)n1cnc2c(ccnc21)c1cccs1    		 (7P)-3-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-7-(thiophen-2-yl)-3H-imidazo[4,5-b]pyridine
    35716
    S97
    CHEMBL3394388
    ZINC000222071447    		 1 C24 H27 N5 InChI=1S/C24H27N5/c1-16-1
    0-22(28-23(26)11-16)6-3-1
    8-12-17(13-19(14-18)15-25
    )2-5-21-7-4-20-8-9-27-24(
    20)29-21/h4,7-14H,2-3,5-6
    ,15,25H2,1H3,(H2,26,28)(H
    ,27,29);
    WRRLIUHCTMZNNL-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cc(c2)CN)CCc3ccc4cc
    [nH]c4n3; Cc1cc(N)nc(CCc2cc(CN)cc(CCc3cc
    c4cc[nH]c4n3)c2)c1; n1c(ccc2c1ncc2)CCc3c
    c(cc(c3)CN)CCc4nc(N)cc(c4)C    		 6-(2-{3-(aminomethyl)-5-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
    35717
    S98
    CHEMBL1235818
    DB08514
    ZINC000039714908    		 1 C14 H12 N6 O S InChI=1S/C14H12N6OS/c15-1
    3-17-9-5-11-10(4-8(9)12(2
    1)20-13)18-14(19-11)16-6-
    7-2-1-3-22-7/h1-5H,6H2,(H
    2,16,18,19)(H3,15,17,20,2
    1);
    IQKMJWDYMFWZRF-UHFFFAOYSA-N    		 NC1=Nc2cc3nc(NCc4sccc4)[nH]c3cc2C(=O)N1;
    c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=C(NC4=O
    )N; O=C1c2cc3nc(nc3cc2N=C(N)N1)NCc4sccc4    		 6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one;
    1-(2-thienyl)methyl-2-amino-lin-Benzogunaine
    35718
    S99
    ZINC000039001796    		 2 C21 H24 N2 O3 InChI=1S/C21H24N2O3/c24-2
    1(25,14-8-2-1-4-10-17-11-
    5-3-6-12-17)20-23-19(16-2
    6-20)18-13-7-9-15-22-18/h
    3,5-7,9,11-13,15-16,24-25
    H,1-2,4,8,10,14H2;
    TYFRKNIHBGHMEV-UHFFFAOYSA-N    		 OC(O)(CCCCCCc1ccccc1)c2occ(n2)c3ccccn3;
    n3c(c1nc(oc1)C(O)(O)CCCCCCc2ccccc2)cccc3
    ; c1ccc(cc1)CCCCCCC(c2nc(co2)c3ccccn3)(O
    )O    		 7-phenyl-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol
    35719
    S9A
    CHEMBL4744041    		 1 C23 H29 N7 O2 InChI=1S/C23H29N7O2/c1-15
    (2)32-20-13-30(14-20)23(3
    1)25-10-18-6-5-17(9-16(18
    )3)21-7-8-24-22(28-21)27-
    19-11-26-29(4)12-19/h5-9,
    11-12,15,20H,10,13-14H2,1
    -4H3,(H,25,31)(H,24,27,28
    );
    BMWMKGNVAMXXCH-UHFFFAOYSA-N    		 CC(C)OC1CN(C1)C(=O)NCc2ccc(cc2C)c3ccnc(N
    c4cnn(C)c4)n3; Cc1cc(ccc1CNC(=O)N2CC(C2)
    OC(C)C)c3ccnc(n3)Nc4cnn(c4)C    		 ~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide
    35720
    S9B
    ZINC000001598514    		 1 C10 H7 N O2 InChI=1S/C10H7NO2/c12-10(
    13)9-3-1-2-7-6-11-5-4-8(7
    )9/h1-6H,(H,12,13);
    ZIPLFLRGHZAXSJ-UHFFFAOYSA-N    		 c1cc2cnccc2c(c1)C(=O)O; OC(=O)c1cccc2cnc
    cc12    		 isoquinoline-5-carboxylic acid
    35721
    S9C
    CHEMBL3546271
    DB15033
    ZINC000148048492    		 0 C16 H10 F N3 InChI=1S/C16H10FN3/c17-16
    -4-2-11(8-19-16)10-1-3-12
    -13-9-18-6-5-14(13)20-15(
    12)7-10/h1-9,20H;
    GETAAWDSFUCLBS-UHFFFAOYSA-N    		 Fc1ccc(cn1)c2ccc3c([nH]c4ccncc34)c2; c1c
    c2c(cc1c3ccc(nc3)F)[nH]c4c2cncc4    		 7-(6-fluoranylpyridin-3-yl)-5~{H}-pyrido[4,3-b]indole
    35722
    S9D    		 2 C13 H14 N4 O InChI=1S/C13H14N4O/c1-7-1
    4-13(15-8-1)18-11-4-2-10(
    3-5-11)12-6-9-16-17-12/h1
    -5,7-8,12,16-17H,6,9H2/t1
    2-/m0/s1;
    IZVIOVJMKGPYAR-LBPRGKRZSA-N    		 C1C[C@H](NN1)c2ccc(Oc3ncccn3)cc2; c1cnc(
    nc1)Oc2ccc(cc2)C3CCNN3; c1cnc(nc1)Oc2ccc
    (cc2)[C@@H]3CCNN3; C1C[CH](NN1)c2ccc(Oc3
    ncccn3)cc2    		 2-[4-[(3~{S})-pyrazolidin-3-yl]phenoxy]pyrimidine
    35723
    S9E    		 2 C9 H6 Br N3 O InChI=1S/C9H6BrN3O/c10-9-
    11-3-4-13(9)8-2-1-7(6-14)
    5-12-8/h1-6H;
    UTJFEWWYRZDGSU-UHFFFAOYSA-N    		 Brc1nccn1c2ccc(C=O)cn2; c1cc(ncc1C=O)n2c
    cnc2Br    		 6-(2-bromanylimidazol-1-yl)pyridine-3-carbaldehyde
    35724
    S9F    		 2 C10 H17 N5 O14 P3 InChI=1S/C10H17N5O14P3/c1
    1-8-12-9-14(1-2-15(9)10(1
    8)13-8)7-6(17)5(16)4(27-7
    )3-26-31(22,23)29-32(24,2
    5)28-30(19,20)21/h1-2,4-7
    ,16-17H,3H2,(H,22,23)(H,2
    4,25)(H2,19,20,21)(H3,11,
    12,13,18)/q-1/t4-,5-,6-,7
    -/m1/s1;
    QAJSSYBGBVOZGX-DBRKOABJSA-N    		 C1=CN(C2=[N-]1C(=O)N=C(N2)N)[C@H]3[C@@H]
    ([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=
    O)(O)O)O)O; C1=CN(C2=[N-]1C(=O)N=C(N2)N)
    C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
    )O)O; NC1=NC(=O)[N-]2=C(N1)N(C=C2)[CH]3O
    [CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O
    )[CH](O)[CH]3O; NC1=NC(=O)[N-]2=C(N1)N(C
    =C2)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)[C@@H](O)[C@H]3O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-1$l^{4},3,5,7-tetrazabicyclo[4.3.0]nona-1(6),3,8-trien-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    35725
    S9G
    ZINC000041245151    		 1 C13 H20 N2 O3 InChI=1S/C13H20N2O3/c16-1
    2(10-3-4-10)14-5-7-15(8-6
    -14)13(17)11-2-1-9-18-11/
    h10-11H,1-9H2/t11-/m0/s1;
    RBEMQVNGNRWSFG-NSHDSACASA-N    		 O=C(C1CC1)N2CCN(CC2)C(=O)[C@@H]3CCCO3; C
    1CC(OC1)C(=O)N2CCN(CC2)C(=O)C3CC3; O=C(C
    1CC1)N2CCN(CC2)C(=O)[CH]3CCCO3; C1C[C@H]
    (OC1)C(=O)N2CCN(CC2)C(=O)C3CC3    		 cyclopropyl-[4-[(2~{S})-oxolan-2-yl]carbonylpiperazin-1-yl]methanone
    35726
    S9H    		 1 C21 H20 N4 O2 InChI=1S/C21H20N4O2/c1-27
    -17-8-6-16(7-9-17)23-21-2
    2-12-11-19(25-21)15-5-10-
    18-14(13-15)3-2-4-20(26)2
    4-18/h5-13H,2-4H2,1H3,(H,
    24,26)(H,22,23,25);
    RJPKXYNMTYJNMH-UHFFFAOYSA-N    		 COc1ccc(cc1)Nc2nccc(n2)c3ccc4c(c3)CCCC(=
    O)N4; COc1ccc(Nc2nccc(n2)c3ccc4NC(=O)CCC
    c4c3)cc1    		 7-[2-[(4-methoxyphenyl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
    35727
    S9I
    CHEMBL5314924    		 2 C19 H22 N6 O S InChI=1S/C19H22N6OS/c1-11
    -4-5-16(20-8-11)15-6-14(1
    5)10-26-18-7-17(22-12(2)2
    3-18)21-9-19-25-24-13(3)2
    7-19/h4-5,7-8,14-15H,6,9-
    10H2,1-3H3,(H,21,22,23)/t
    14-,15+/m1/s1;
    WQKPZDLZRFTMTI-CABCVRRESA-N    		 Cc1ccc(nc1)C1CC1COc1cc(nc(C)n1)NCc1nnc(C
    )s1; Cc1ccc(nc1)[C@H]2C[C@@H]2COc3cc(nc(
    n3)C)NCc4nnc(s4)C; Cc1ccc(nc1)[C@H]2C[C@
    @H]2COc3cc(NCc4sc(C)nn4)nc(C)n3; Cc1ccc(
    nc1)[CH]2C[CH]2COc3cc(NCc4sc(C)nn4)nc(C)
    n3; Cc1ccc(nc1)C2CC2COc3cc(nc(n3)C)NCc4n
    nc(s4)C    		 2-methyl-6-{[(1S,2S)-2-(5-methylpyridin-2-yl)cyclopropyl]methoxy}-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine
    35728
    S9J
    ZINC000000028415    		 1 C9 H12 N2 O3 InChI=1S/C9H12N2O3/c1-13-
    7-4-2-3-5-8(7)14-6-9(12)1
    1-10/h2-5H,6,10H2,1H3,(H,
    11,12);
    WGQDMRNLIVOSOW-UHFFFAOYSA-N    		 COc1ccccc1OCC(=O)NN 2-(2-methoxyphenoxy)ethanehydrazide
    35729
    S9K    		 1 C20 H18 N4 O InChI=1S/C20H18N4O/c25-19
    -8-4-5-14-13-15(9-10-17(1
    4)23-19)18-11-12-21-20(24
    -18)22-16-6-2-1-3-7-16/h1
    -3,6-7,9-13H,4-5,8H2,(H,2
    3,25)(H,21,22,24);
    YJONEAMNBLRMKD-UHFFFAOYSA-N    		 O=C1CCCc2cc(ccc2N1)c3ccnc(Nc4ccccc4)n3;
    c1ccc(cc1)Nc2nccc(n2)c3ccc4c(c3)CCCC(=O)
    N4    		 7-(2-phenylazanylpyrimidin-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
    35730
    S9L    		 0 C6 H15 O7 P InChI=1S/C6H15O7P/c7-1-2-
    11-3-4-12-5-6-13-14(8,9)1
    0/h7H,1-6H2,(H2,8,9,10);
    CJHGCXGTUHBMMH-UHFFFAOYSA-N    		 OCCOCCOCCO[P](O)(O)=O; O=P(OCCOCCOCCO)(O
    )O; C(COCCOCCOP(=O)(O)O)O    		 2-[2-(2-HYDROXYETHOXY)ETHOXY]ETHYL DIHYDROGEN PHOSPHATE
    35731
    S9M    		 1 C9 H10 F2 N2 O InChI=1S/C9H10F2N2O/c10-5
    -3-6(8-1-2-12-13-8)9(14)7
    (11)4-5/h3-4,8,12-14H,1-2
    H2;
    OZEHKQMLTPTKCZ-UHFFFAOYSA-N    		 Oc1c(F)cc(F)cc1[C@H]2CCNN2; C2(c1c(O)c(c
    c(c1)F)F)NNCC2; c1c(cc(c(c1[C@H]2CCNN2)O
    )F)F; Oc1c(F)cc(F)cc1[CH]2CCNN2; c1c(cc(
    c(c1C2CCNN2)O)F)F    		 2,4-difluoro-6-[(3S)-pyrazolidin-3-yl]phenol
    35732
    S9N    		 1 C11 H9 F N2 O4 S InChI=1S/C11H9FN2O4S/c12-
    8-3-1-7(2-4-8)9-5-6-14(19
    (13,17)18)10(9)11(15)16/h
    1-6H,(H,15,16)(H2,13,17,1
    8);
    IDOBAPQERIMOPF-UHFFFAOYSA-N    		 c1cc(ccc1c2ccn(c2C(=O)O)S(=O)(=O)N)F; N[
    S](=O)(=O)n1ccc(c2ccc(F)cc2)c1C(O)=O    		 3-(4-fluorophenyl)-1-sulfamoyl-pyrrole-2-carboxylic acid
    35733
    S9P
    ZINC000000039661    		 2 C8 H7 N O2 InChI=1S/C8H7NO2/c1-5-9-7
    -3-2-6(10)4-8(7)11-5/h2-4
    ,10H,1H3;
    RZKJWYDRDBVDJJ-UHFFFAOYSA-N    		 Cc1oc2cc(O)ccc2n1; Cc1nc2ccc(cc2o1)O 2-methyl-1,3-benzoxazol-6-ol
    35734
    S9Q
    CHEMBL4530872    		 4 C16 H14 Cl F3 N4 O2 InChI=1S/C16H14ClF3N4O2/c
    17-14-12(7-21-22-15(14)26
    )23-5-6-24(13(25)9-23)8-1
    0-3-1-2-4-11(10)16(18,19)
    20/h1-4,7H,5-6,8-9H2,(H,2
    2,26);
    MITRKIWBJVJRAM-UHFFFAOYSA-N    		 FC(F)(F)c1ccccc1CN2CCN(CC2=O)C3=C(Cl)C(=
    O)NN=C3; c1ccc(c(c1)CN2CCN(CC2=O)C3=C(C(
    =O)NN=C3)Cl)C(F)(F)F    		 5-chloranyl-4-[3-oxidanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1~{H}-pyridazin-6-one
    35735
    S9R    		 1 C6 H14 O8 P2 InChI=1S/C6H14O8P2/c1-2-6
    (5-7)3-4-13-16(11,12)14-1
    5(8,9)10/h3,7H,2,4-5H2,1H
    3,(H,11,12)(H2,8,9,10)/b6
    -3+;
    DIWVCVDIGMPHFB-ZZXKWVIFSA-N    		 CC\C(CO)=C/CO[P](O)(=O)O[P](O)(O)=O; CCC
    (=CCOP(=O)(O)OP(=O)(O)O)CO; CC/C(=C\COP(
    =O)(O)OP(=O)(O)O)/CO; CCC(CO)=CCO[P](O)(
    =O)O[P](O)(O)=O    		 [(E)-3-(hydroxymethyl)pent-2-enyl] phosphono hydrogen phosphate
    35736
    S9S
    ZINC000001457001    		 8 C9 H12 F N O2 S InChI=1S/C9H12FNO2S/c1-14
    (12,13)11-7-6-8-2-4-9(10)
    5-3-8/h2-5,11H,6-7H2,1H3;
    JZUQJFQXYYHUJT-UHFFFAOYSA-N    		 C[S](=O)(=O)NCCc1ccc(F)cc1; CS(=O)(=O)NC
    Cc1ccc(cc1)F    		 ~{N}-[2-(4-fluorophenyl)ethyl]methanesulfonamide
    35737
    S9T
    ZINC000000057530    		 3 C20 H25 N O4 InChI=1S/C20H25NO4/c1-22-
    17-6-5-13(10-18(17)23-2)9
    -16-15-12-20(25-4)19(24-3
    )11-14(15)7-8-21-16/h5-6,
    10-12,16,21H,7-9H2,1-4H3/
    t16-/m0/s1;
    YXWQTVWJNHKSCC-INIZCTEOSA-N    		 COc1ccc(cc1OC)C[C@H]2c3cc(c(cc3CCN2)OC)O
    C; COc1ccc(cc1OC)CC2c3cc(c(cc3CCN2)OC)OC
    ; COc1ccc(C[C@@H]2NCCc3cc(OC)c(OC)cc23)c
    c1OC; COc1ccc(C[CH]2NCCc3cc(OC)c(OC)cc23
    )cc1OC    		 (1~{S})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;
    S-Tetrahydropapaverine
    35738
    S9U    		 1 C25 H44 N3 O8 S InChI=1S/C25H43N3O8S/c1-1
    5(2)10-20(28-25(32)36-14-
    19-12-18(19)11-16-6-4-3-5
    -7-16)23(30)27-21(24(31)3
    7(33,34)35)13-17-8-9-26-2
    2(17)29/h15-21,24,31H,3-1
    4H2,1-2H3,(H4-,26,27,28,2
    9,30,32,33,34,35)/p+1/t17
    -,18+,19-,20-,21-,24-/m0/
    s1;
    PBWNADCYPGWHEB-IKEPQGCXSA-O    		 CC(C)C[CH](NC(=O)OC[CH]1C[CH]1CC2CCCCC2)
    C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O)(
    O)=O; CC(C)C[C@H](NC(=O)OC[C@@H]1C[C@H]1
    CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[
    C@@H](O)[S+](O)(O)=O; CC(C)CC(C(=O)NC(CC
    1CCNC1=O)C(O)[S+](=O)(O)O)NC(=O)OCC2CC2C
    C3CCCCC3; CC(C)C[C@@H](C(=O)N[C@@H](C[C@
    @H]1CCNC1=O)[C@@H](O)[S+](=O)(O)O)NC(=O)
    OC[C@@H]2C[C@H]2CC3CCCCC3    		 [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
    35739
    S9V
    ZINC000000395845    		 1 C11 H15 Cl N2 O2 InChI=1S/C11H15ClN2O2/c1-
    11(2,7-15)14-10(16)13-9-5
    -3-8(12)4-6-9/h3-6,15H,7H
    2,1-2H3,(H2,13,14,16);
    DBHMCYWQGLNEQR-UHFFFAOYSA-N    		 CC(C)(CO)NC(=O)Nc1ccc(cc1)Cl; CC(C)(CO)N
    C(=O)Nc1ccc(Cl)cc1    		 1-(4-chlorophenyl)-3-(2-methyl-1-oxidanyl-propan-2-yl)urea
    35740
    S9W    		 2 C25 H30 Br N3 O3 InChI=1S/C25H30BrN3O3/c26
    -22-6-4-20(5-7-22)17-28-1
    0-12-29(13-11-28)18-21-2-
    1-3-23(16-21)27-24(31)25(
    19-30)8-14-32-15-9-25/h1-
    7,16,19H,8-15,17-18H2,(H,
    27,31);
    PPXXFRMHSKGYSK-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)C2(CCOCC2)C=O)CN3CCN(CC
    3)Cc4ccc(cc4)Br; Brc1ccc(CN2CCN(CC2)Cc3c
    ccc(NC(=O)C4(CCOCC4)C=O)c3)cc1    		 ~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-methanoyl-oxane-4-carboxamide
    35741
    S9X
    ZINC000001675140    		 0 C10 H21 N O2 InChI=1S/C10H21NO2/c1-3-5
    -7-10(11,9(12)13)8-6-4-2/
    h3-8,11H2,1-2H3,(H,12,13);
    CAITYLFVJGDODP-UHFFFAOYSA-N    		 CCCCC(CCCC)(C(=O)O)N; CCCCC(N)(CCCC)C(O)
    =O    		 2-azanyl-2-butyl-hexanal
    35742
    S9Y    		 4 C18 H39 N O6 P InChI=1S/C18H38NO6P/c1-6-
    7-8-9-10-11-12-13-18(20)2
    5-17(2)16-24-26(21,22)23-
    15-14-19(3,4)5/h17H,6-16H
    2,1-5H3/p+1/t17-/m0/s1;
    QDKXDMCUNRVOEC-KRWDZBQOSA-O    		 CCCCCCCCCC(=O)O[CH](C)CO[P](O)(=O)OCC[N+
    ](C)(C)C; CCCCCCCCCC(=O)O[C@@H](C)CO[P](
    O)(=O)OCC[N+](C)(C)C; CCCCCCCCCC(=O)OC(C
    )COP(=O)(O)OCC[N+](C)(C)C; CCCCCCCCCC(=O
    )O[C@@H](C)COP(=O)(O)OCC[N+](C)(C)C    		 2-[[(2~{S})-2-decanoyloxypropoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
    35743
    S9Z    		 2 C25 H30 Br N3 O3 InChI=1S/C25H30BrN3O3/c1-
    3-25(4-2,18-30)24(32)27-2
    2-7-5-6-20(16-22)23(31)29
    -14-12-28(13-15-29)17-19-
    8-10-21(26)11-9-19/h5-11,
    16,18H,3-4,12-15,17H2,1-2
    H3,(H,27,32);
    OHVWTLFLVCPRSC-UHFFFAOYSA-N    		 CCC(CC)(C=O)C(=O)Nc1cccc(c1)C(=O)N2CCN(C
    C2)Cc3ccc(Br)cc3; CCC(CC)(C=O)C(=O)Nc1cc
    cc(c1)C(=O)N2CCN(CC2)Cc3ccc(cc3)Br    		 ~{N}-[3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonylphenyl]-2-ethyl-2-methanoyl-butanamide
    35744
    SA0
    CHEMBL462997
    ZINC000003847505    		 3 C13 H18 O7 InChI=1S/C13H18O7/c14-5-7
    -3-1-2-4-8(7)19-13-12(18)
    11(17)10(16)9(6-15)20-13/
    h1-4,9-18H,5-6H2/t9-,10-,
    11+,12-,13-/m1/s1;
    NGFMICBWJRZIBI-UJPOAAIJSA-N    		 O(c1c(cccc1)CO)C2OC(C(O)C(O)C2O)CO; c1cc
    c(c(c1)CO)OC2C(C(C(C(O2)CO)O)O)O; OC[C@H
    ]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[
    C@@H]1O; c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@
    H]([C@@H]([C@H](O2)CO)O)O)O; OC[CH]1O[CH
    ](Oc2ccccc2CO)[CH](O)[CH](O)[CH]1O    		 2-(hydroxymethyl)phenyl beta-D-glucopyranoside;
    Salicin;
    2-(hydroxymethyl)phenyl beta-D-glucoside;
    2-(hydroxymethyl)phenyl D-glucoside;
    2-(hydroxymethyl)phenyl glucoside
    35745
    SA1
    DB08515
    ZINC000036470930    		 16 C15 H21 N O4 InChI=1S/C15H21NO4/c1-14-
    11(7-8-20-14)13(19)16-15(
    14,9-17)12(18)10-5-3-2-4-
    6-10/h3,5,9-12,18H,2,4,6-
    8H2,1H3,(H,16,19)/t10-,11
    +,12+,14+,15-/m1/s1;
    YVABESCRHMBHJD-FUQNVFFISA-N    		 C[C]12OCC[CH]1C(=O)N[C]2(C=O)[CH](O)[CH]
    3CCCC=C3; C[C@@]12[C@@H](CCO1)C(=O)N[C@]
    2(C=O)[C@H]([C@H]3CCCC=C3)O; CC12C(CCO1)
    C(=O)NC2(C=O)C(C3CCCC=C3)O; C[C@]12OCC[C
    @H]1C(=O)N[C@]2(C=O)[C@@H](O)[C@H]3CCCC=
    C3; O=C1NC(C=O)(C2(OCCC12)C)C(O)C3C=CCCC
    3    		 (3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)METHYL)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]PYRROLE-6-CARBALDEHYDE;
    Salinosporamide A, bound form
    35746
    SA2
    ZINC000058650050    		 5 C13 H19 N O9 S InChI=1S/C13H19NO9S/c1-13
    (24(21)22,11(12(19)20)14-
    6-3-7-15)8-23-10(18)5-2-4
    -9(16)17/h3,6-7,11,14H,2,
    4-5,8H2,1H3,(H,16,17)(H,1
    9,20)(H,21,22)/b6-3+/t11-
    ,13-/m0/s1;
    ZLJAMSCQNNEARN-QDZHIHTESA-N    		 CC(COC(=O)CCCC(=O)O)(C(C(=O)O)NC=CC=O)S(
    =O)O; C[C@](COC(=O)CCCC(=O)O)([C@H](C(=O
    )O)N\C=C\C=O)[S@](=O)O; C[C@](COC(=O)CCC
    C(O)=O)([C@@H](N\C=C\C=O)C(O)=O)[S@@](O)
    =O; C[C](COC(=O)CCCC(O)=O)([CH](NC=CC=O)
    C(O)=O)[S](O)=O; O=C(OCC(S(=O)O)(C(C(=O)
    O)N\C=C\C=O)C)CCCC(=O)O    		 (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE;
    4-AZA-5-CARBOXY-6-SULFENATE-6-METHYL-8-OXA-9-OXO-TRIS-2-TRANS-DECENEDIOIC ACID
    35747
    SA3    		 1 C26 H21 N3 O9 InChI=1S/C26H21N3O9/c30-7
    -14-21(33)22(34)23(35)26(
    38-14)29-13-6-9(32)2-4-11
    (13)16-18-17(24(36)28-25(
    18)37)15-10-3-1-8(31)5-12
    (10)27-19(15)20(16)29/h1-
    6,14,21-23,26-27,30-35H,7
    H2,(H,28,36,37)/t14-,21-,
    22+,23-,26?/m1/s1;
    URWNZLQOQBNPOF-FQCBRIBZSA-N    		 c1cc2c(cc1O)[nH]c3c2c4c(c5c3n(c6c5ccc(c6
    )O)C7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O
    )O)C(=O)NC4=O; c1cc2c(cc1O)[nH]c3c2c4c(c
    5c3n(c6c5ccc(c6)O)C7C(C(C(C(O7)CO)O)O)O)
    C(=O)NC4=O; OC[CH]1O[CH]([CH](O)[CH](O)[
    CH]1O)n2c3cc(O)ccc3c4c2c5[nH]c6cc(O)ccc6
    c5c7C(=O)NC(=O)c47; OC[C@H]1O[C@@H]([C@H
    ](O)[C@@H](O)[C@@H]1O)n2c3cc(O)ccc3c4c2c
    5[nH]c6cc(O)ccc6c5c7C(=O)NC(=O)c47; O=C2
    c1c6c(c4c(c1C(=O)N2)c3ccc(O)cc3n4)n(c5cc
    (O)ccc56)C7OC(C(O)C(O)C7O)CO    		 2,10-DIHYDROXY-12-(BETA-D-GLUCOPYRANOSYL)-6,7,12,13-TETRAHYDROINDOLO[2,3-A]PYRROLO[3,4-C]CARBAZOLE-5,7-DIONE
    35748
    SA6
    ZINC000058650052    		 14 C15 H23 N O4 InChI=1S/C15H23NO4/c1-3-1
    1-13(19)16-15(9-17,14(11,
    2)20)12(18)10-7-5-4-6-8-1
    0/h5,7,9-12,18,20H,3-4,6,
    8H2,1-2H3,(H,16,19)/t10-,
    11+,12+,14+,15-/m1/s1;
    HSXZBJZQFUJQNN-FUQNVFFISA-N    		 CCC1C(=O)NC(C1(C)O)(C=O)C(C2CCCC=C2)O; C
    C[C@H]1C(=O)N[C@]([C@@]1(C)O)(C=O)[C@H](
    [C@H]2CCCC=C2)O; CC[C@H]1C(=O)N[C@](C=O)
    ([C@@H](O)[C@H]2CCCC=C2)[C@@]1(C)O; O=CC
    1(NC(=O)C(C1(O)C)CC)C(O)C2C=CCCC2; CC[CH
    ]1C(=O)N[C](C=O)([CH](O)[CH]2CCCC=C2)[C]
    1(C)O    		 (2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-ethyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde
    35749
    SA8
    CHEMBL1235825
    DB03458    		 15 C15 H23 N7 O5 InChI=1S/C15H23N7O5/c1-21
    (3-2-7(16)15(25)26)4-8-10
    (23)11(24)14(27-8)22-6-20
    -9-12(17)18-5-19-13(9)22/
    h5-8,10-11,14,23-24H,2-4,
    16H2,1H3,(H,25,26)(H2,17,
    18,19)/t7-,8+,10+,11+,14+
    /m0/s1;
    JISVTSUBJCPLSV-TWBCTODHSA-N    		 CN(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc
    3N)O)O; CN(CC[CH](N)C(O)=O)C[CH]1O[CH]([
    CH](O)[CH]1O)n2cnc3c(N)ncnc23; CN(CC[C@H
    ](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1
    O)n2cnc3c(N)ncnc23; O=C(O)C(N)CCN(C)CC3O
    C(n2cnc1c(ncnc12)N)C(O)C3O; C[N@@](CC[C@
    @H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](
    O1)n2cnc3c2ncnc3N)O)O    		 S-5'-AZAMETHIONINE-5'-DEOXYADENOSINE;
    5'-[N-[(3S)-3-AMINO-3-CARBOXYPROPYL]-N-METHYLAMINO]-5'-DEOXYADENOSINE
    35750
    SA9
    CHEMBL280802
    ZINC000000002054    		 0 C7 H8 O2 InChI=1S/C7H8O2/c8-5-6-3-
    1-2-4-7(6)9/h1-4,8-9H,5H2;
    CQRYARSYNCAZFO-UHFFFAOYSA-N    		 c1ccc(c(c1)CO)O; OCc1ccccc1O 2-(hydroxymethyl)phenol
    35751
    SAA    		 0 C9 H10 O3 InChI=1/C9H10O3/c1-9(12,8
    (10)11)7-5-3-2-4-6-7/h2-6
    ,12H,1H3,(H,10,11)/t9-/m0
    /s1/f/h10H;
    NWCHELUCVWSRRS-DXYXSKIKDD    		 CC(c1ccccc1)(C(=O)O)O; O=C(O)C(O)(c1cccc
    c1)C; C[C@](c1ccccc1)(C(=O)O)O; C[C](O)(
    C(O)=O)c1ccccc1; C[C@@](O)(C(O)=O)c1cccc
    c1    		 (S)-ATROLACTIC ACID;
    (S)-2-HYDROXY-2-PHENYLPROPIONIC ACID;
    (S)-ALPHA-METHYLMANDELIC ACID
    35752
    SAB
    CHEMBL331282
    DB03697    		 1 C11 H17 N3 O3 S InChI=1S/C11H17N3O3S/c12-
    7-1-2-8-14-11(15)9-3-5-10
    (6-4-9)18(13,16)17/h3-6H,
    1-2,7-8,12H2,(H,14,15)(H2
    ,13,16,17);
    ZDYFRIZTYRFPJC-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)NCCCCN)S(=O)(=O)N; O=S(=O)
    (N)c1ccc(C(=O)NCCCCN)cc1; NCCCCNC(=O)c1c
    cc(cc1)[S](N)(=O)=O    		 4-SULFONAMIDE-[1-(4-AMINOBUTANE)]BENZAMIDE
    35753
    SAC
    DB02340
    ZINC000000158173    		 13 C5 H9 N O4 InChI=1S/C5H9NO4/c1-3(8)6
    -4(2-7)5(9)10/h4,7H,2H2,1
    H3,(H,6,8)(H,9,10)/t4-/m0
    /s1;
    JJIHLJJYMXLCOY-BYPYZUCNSA-N    		 CC(=O)N[C@@H](CO)C(=O)O; CC(=O)NC(CO)C(=
    O)O; CC(=O)N[C@@H](CO)C(O)=O; O=C(O)C(NC
    (=O)C)CO; CC(=O)N[CH](CO)C(O)=O    		 N-ACETYL-SERINE
    35754
    SAD    		 1 C20 H27 N7 O13 P2 Se InChI=1S/C20H27N7O13P2Se/
    c21-16-10-18(24-4-23-16)2
    7(5-25-10)20-14(31)12(29)
    9(40-20)2-38-42(35,36)6-4
    1(33,34)37-1-8-11(28)13(3
    0)15(39-8)19-26-7(3-43-19
    )17(22)32/h3-5,8-9,11-15,
    20,28-31H,1-2,6H2,(H2,22,
    32)(H,33,34)(H,35,36)(H2,
    21,23,24)/t8-,9-,11-,12+,
    13+,14+,15-,20-/m1/s1;
    BQVYVGJIUMNETO-SFUJTQNPSA-N    		 O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)C
    P(=O)(O)OCC5OC(c4nc(c[se]4)C(=O)N)C(O)C5
    O; c1c(nc([se]1)[C@H]2[C@@H]([C@@H]([C@H
    ](O2)CO[P@](=O)(C[P@@](=O)(O)OC[C@@H]3[C
    @H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O
    )O)O)C(=O)N; c1c(nc([se]1)C2C(C(C(O2)COP
    (=O)(CP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5
    N)O)O)O)O)O)C(=O)N; NC(=O)c1c[se]c(n1)[C
    H]2O[CH](CO[P](O)(=O)C[P](O)(=O)OC[CH]3O
    [CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH]
    (O)[CH]2O; NC(=O)c1c[se]c(n1)[C@@H]2O[C@
    H](CO[P@](O)(=O)C[P@](O)(=O)OC[C@H]3O[C@
    H]([C@@H](O)[C@H]3O)n4cnc5c(N)ncnc45)[C@
    @H](O)[C@@H]2O    		 BETA-METHYLENE-SELENAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE
    35755
    SAE
    CHEMBL451855
    DB03070    		 2 C19 H25 N7 O14 P2 Se InChI=1S/C19H25N7O14P2Se/
    c20-15-9-17(23-4-22-15)26
    (5-24-9)19-13(30)11(28)8(
    39-19)2-37-42(34,35)40-41
    (32,33)36-1-7-10(27)12(29
    )14(38-7)18-25-6(3-43-18)
    16(21)31/h3-5,7-8,10-14,1
    9,27-30H,1-2H2,(H2,21,31)
    (H,32,33)(H,34,35)(H2,20,
    22,23)/t7-,8-,10-,11-,12-
    ,13-,14-,19-/m1/s1;
    SKNBJMQZTZPCPF-QZTLEVGFSA-N    		 c1c(nc([se]1)[C@H]2[C@@H]([C@@H]([C@H](O
    2)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]3[C
    @H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O
    )O)C(=O)N; NC(=O)c1c[se]c(n1)[CH]2O[CH](
    CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH]
    (O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
    ; NC(=O)c1c[se]c(n1)[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)n4cnc5c(N)ncnc45)[C@@H](O)[C@
    H]2O; c1c(nc([se]1)C2C(C(C(O2)COP(=O)(O)
    OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
    )O)O)C(=O)N; O=P(O)(OCC3OC(n1c2ncnc(N)c2
    nc1)C(O)C3O)OP(=O)(O)OCC5OC(c4nc(c[se]4)
    C(=O)N)C(O)C5O    		 SELENAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE
    35756
    SAF
    DB04556
    ZINC000003591018    		 2 C10 H15 N O InChI=1S/C10H15NO/c1-8(11
    (2)3)9-5-4-6-10(12)7-9/h4
    -8,12H,1-3H3/t8-/m0/s1;
    GQZXRLWUYONVCP-QMMMGPOBSA-N    		 C[C@H](N(C)C)c1cccc(O)c1; CC(c1cccc(c1)O
    )N(C)C; Oc1cc(ccc1)C(N(C)C)C; C[C@@H](c1
    cccc(c1)O)N(C)C; C[CH](N(C)C)c1cccc(O)c1    		 3-[(1S)-1-(DIMETHYLAMINO)ETHYL]PHENOL
    35757
    SAG
    DB08516
    ZINC000034883237    		 2 C17 H17 F N2 O2 InChI=1S/C17H17FN2O2/c1-1
    2(17(19)21)20-10-13-5-7-1
    6(8-6-13)22-11-14-3-2-4-1
    5(18)9-14/h2-10,12H,11H2,
    1H3,(H2,19,21)/b20-10+/t1
    2-/m0/s1;
    RJJDIVMWGWHPFE-QDBSGRMGSA-N    		 CC(C(=O)N)N=Cc1ccc(cc1)OCc2cccc(c2)F; C[
    C@@H](C(=O)N)/N=C/c1ccc(cc1)OCc2cccc(c2)
    F; O=C(N)C(/N=C/c2ccc(OCc1cccc(F)c1)cc2)
    C; C[C@H](N=Cc1ccc(OCc2cccc(F)c2)cc1)C(N
    )=O; C[CH](N=Cc1ccc(OCc2cccc(F)c2)cc1)C(
    N)=O    		 (S)-(+)-2-[4-(FLUOROBENZYLOXY-BENZYLAMINO)PROPIONAMIDE];
    SAFINAMIDE
    35758
    SAH
    CHEMBL418052
    DB01752
    ZINC000004228232    		 2608 C14 H20 N6 O5 S InChI=1S/C14H20N6O5S/c15-
    6(14(23)24)1-2-26-3-7-9(2
    1)10(22)13(25-7)20-5-19-8
    -11(16)17-4-18-12(8)20/h4
    -7,9-10,13,21-22H,1-3,15H
    2,(H,23,24)(H2,16,17,18)/
    t6-,7+,9+,10+,13+/m0/s1;
    ZJUKTBDSGOFHSH-WFMPWKQPSA-N    		 N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc
    3c(N)ncnc23)C(O)=O; c1nc(c2c(n1)n(cn2)C3
    C(C(C(O3)CSCCC(C(=O)O)N)O)O)N; N[C@@H](C
    CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c
    (N)ncnc23)C(O)=O; O=C(O)C(N)CCSCC3OC(n2c
    nc1c(ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn2
    )[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H]
    (C(=O)O)N)O)O)N    		 S-ADENOSYL-L-HOMOCYSTEINE
    35759
    SAI
    DB03423    		 5 C14 H20 N6 O5 Se InChI=1S/C14H20N6O5Se/c15
    -6(14(23)24)1-2-26-3-7-9(
    21)10(22)13(25-7)20-5-19-
    8-11(16)17-4-18-12(8)20/h
    4-7,9-10,13,21-22H,1-3,15
    H2,(H,23,24)(H2,16,17,18)
    /t6-,7+,9+,10+,13+/m0/s1;
    UVSMMLABJBJNGH-WFMPWKQPSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C[Se]CCC(C(
    =O)O)N)O)O)N; N[CH](CC[Se]C[CH]1O[CH]([C
    H](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O; O=C
    (O)C(N)CC[Se]CC3OC(n2cnc1c(ncnc12)N)C(O)
    C3O; N[C@@H](CC[Se]C[C@H]1O[C@H]([C@H](O
    )[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O; c1nc(
    c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O
    3)C[Se]CC[C@@H](C(=O)O)N)O)O)N    		 S-ADENOSYL-L-HOMOSELENOCYSTEINE
    35760
    SAJ
    ZINC000008220406    		 4 C17 H25 N3 O18 P2 InChI=1S/C17H25N3O18P2/c1
    -5(21)18-8-10(24)11(25)13
    (15(27)28)36-16(8)37-40(3
    2,33)38-39(30,31)34-4-6-9
    (23)12(26)14(35-6)20-3-2-
    7(22)19-17(20)29/h2-3,6,8
    -14,16,23-26H,4H2,1H3,(H,
    18,21)(H,27,28)(H,30,31)(
    H,32,33)(H,19,22,29)/t6-,
    8+,9-,10-,11+,12-,13+,14-
    ,16-/m1/s1;
    DZOGQXKQLXAPND-XHUKORKBSA-N    		 CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2
    C(C(C(O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O;
    CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]
    1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](
    [C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O
    ; O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(
    OP(=O)(OC3OC(C(=O)O)C(O)C(O)C3NC(=O)C)O)
    O; CC(=O)N[CH]1[CH](O)[CH](O)[CH](O[CH]1
    O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](
    O)[CH]2O)N3C=CC(=O)NC3=O)C(O)=O; CC(=O)N
    [C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[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(O)=O
    35761
    SAK
    CHEMBL448297
    DB08517
    ZINC000000338284    		 4 C16 H14 O5 InChI=1S/C16H14O5/c1-20-1
    1-6-12(18)16-13(19)8-14(2
    1-15(16)7-11)9-2-4-10(17)
    5-3-9/h2-7,14,17-18H,8H2,
    1H3/t14-/m0/s1;
    DJOJDHGQRNZXQQ-AWEZNQCLSA-N    		 COc1cc(c2c(c1)O[C@@H](CC2=O)c3ccc(cc3)O)
    O; COc1cc(c2c(c1)OC(CC2=O)c3ccc(cc3)O)O;
    COc1cc(O)c2C(=O)C[CH](Oc2c1)c3ccc(O)cc3
    ; O=C2c3c(OC(c1ccc(O)cc1)C2)cc(OC)cc3O;
    COc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccc(O)cc3    		 (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one;
    sakuranetin
    35762
    SAL
    CHEMBL424
    DB00936
    ZINC000000001554    		 31 C7 H6 O3 InChI=1S/C7H6O3/c8-6-4-2-
    1-3-5(6)7(9)10/h1-4,8H,(H
    ,9,10);
    YGSDEFSMJLZEOE-UHFFFAOYSA-N    		 O=C(O)c1ccccc1O; c1ccc(c(c1)C(=O)O)O; OC
    (=O)c1ccccc1O    		 2-HYDROXYBENZOIC ACID;
    SALICYLIC ACID
    35763
    SAM
    CHEMBL1235831    		 1356 C15 H22 N6 O5 S InChI=1S/C15H22N6O5S/c1-2
    7(3-2-7(16)15(24)25)4-8-1
    0(22)11(23)14(26-8)21-6-2
    0-9-12(17)18-5-19-13(9)21
    /h5-8,10-11,14,22-23H,2-4
    ,16H2,1H3,(H2-,17,18,19,2
    4,25)/t7-,8+,10+,11+,14+,
    27-/m0/s1;
    MEFKEPWMEQBLKI-FCKMPRQPSA-N    		 C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H
    ]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; C[S
    +](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2n
    cnc3N)O)O; C[S+](CC[CH](N)C([O-])=O)C[CH
    ]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23;
    C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@
    H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; [
    O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc1
    2)N)C(O)C3O    		 S-ADENOSYLMETHIONINE
    35764
    SAN
    CHEMBL21
    DB00259
    ZINC000000002101    		 10 C6 H8 N2 O2 S InChI=1S/C6H8N2O2S/c7-5-1
    -3-6(4-2-5)11(8,9)10/h1-4
    H,7H2,(H2,8,9,10);
    FDDDEECHVMSUSB-UHFFFAOYSA-N    		 c1cc(ccc1N)S(=O)(=O)N; Nc1ccc(cc1)[S](N)
    (=O)=O; O=S(=O)(c1ccc(N)cc1)N    		 SULFANILAMIDE
    35765
    SAO    		 14 C14 H21 N6 O5 S InChI=1S/C14H20N6O5S/c15-
    6(14(23)24)1-2-26-3-7-9(2
    1)10(22)13(25-7)20-5-19-8
    -11(16)17-4-18-12(8)20/h4
    -7,9-10,13,21-22H,1-3,15H
    2,(H,23,24)(H2,16,17,18)/
    p+1/t6-,7+,9+,10+,13+/m0/
    s1;
    ZJUKTBDSGOFHSH-WFMPWKQPSA-O    		 [NH3+]C(C(O)=O)CCSCC1OC(C(C1O)O)n2cnc3c2
    ncnc3N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)[NH3+])
    O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSC
    C[C@H]([NH3+])C(O)=O)[C@@H](O)[C@H]3O; c
    1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O
    )[NH3+])O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH
    ](CSCC[CH]([NH3+])C(O)=O)[CH](O)[CH]3O    		 5'-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine;
    S-ADENOSYL-L-HOMOCYSTEINE
    35766
    SAP    		 0 C10 H16 N5 O12 P3 S InChI=1S/C10H16N5O12P3S/c
    11-8-5-9(13-2-12-8)15(3-1
    4-5)10-7(17)6(16)4(25-10)
    1-24-28(18,19)26-29(20,21
    )27-30(22,23)31/h2-4,6-7,
    10,16-17H,1H2,(H,18,19)(H
    ,20,21)(H2,11,12,13)(H2,2
    2,23,31)/t4-,6-,7-,10-/m1
    /s1;
    NLTUCYMLOPLUHL-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OP(=S)(O)O)O)O)N; Nc1ncnc2n(cnc1
    2)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O
    [P](O)(O)=S)[C@@H](O)[C@H]3O; Nc1ncnc2n(
    cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)
    O[P](O)(O)=S)[CH](O)[CH]3O; O=P(O)(OP(=S
    )(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C
    (O)C3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O
    )OP(=S)(O)O)O)O)N    		 ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
    35767
    SAQ
    CHEMBL1235832
    ZINC000058638515    		 1 C14 H11 N5 O S InChI=1S/C14H11N5OS/c20-1
    3-9-4-11-12(5-10(9)16-7-1
    7-13)19-14(18-11)15-6-8-2
    -1-3-21-8/h1-5,7H,6H2,(H2
    ,15,18,19)(H,16,17,20);
    FVWYYSMTACIDCC-UHFFFAOYSA-N    		 O=C1NC=Nc2cc3nc(NCc4sccc4)[nH]c3cc12; O=
    C1c2cc3nc(nc3cc2N=CN1)NCc4sccc4; c1cc(sc
    1)CNc2[nH]c3cc4c(cc3n2)N=CNC4=O    		 2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one;
    2-[(2-Thienylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    35768
    SAR
    CHEMBL304383
    DB12519
    ZINC000004658561    		 6 C3 H7 N O2 InChI=1S/C3H7NO2/c1-4-2-3
    (5)6/h4H,2H2,1H3,(H,5,6);
    FSYKKLYZXJSNPZ-UHFFFAOYSA-N    		 O=C(O)CNC; CNCC(O)=O; CNCC(=O)O SARCOSINE
    35769
    SAS
    CHEMBL421
    DB00795
    ZINC000003831490    		 14 C18 H14 N4 O5 S InChI=1S/C18H14N4O5S/c23-
    16-9-6-13(11-15(16)18(24)
    25)21-20-12-4-7-14(8-5-12
    )28(26,27)22-17-3-1-2-10-
    19-17/h1-11,23H,(H,19,22)
    (H,24,25)/b21-20+;
    NCEXYHBECQHGNR-QZQOTICOSA-N    		 OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)[S](=O)(=O
    )Nc3ccccn3; O=S(=O)(Nc1ncccc1)c3ccc(/N=N
    /c2cc(C(=O)O)c(O)cc2)cc3; c1ccnc(c1)NS(=
    O)(=O)c2ccc(cc2)/N=N/c3ccc(c(c3)C(=O)O)O
    ; c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N=Nc3ccc
    (c(c3)C(=O)O)O    		 2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID;
    SULFASALAZINE
    35770
    SAT
    ZINC000004429660    		 3 C2 H4 O5 S InChI=1S/C2H4O5S/c3-2(4)1
    -8(5,6)7/h1H2,(H,3,4)(H,5
    ,6,7);
    AGGIJOLULBJGTQ-UHFFFAOYSA-N    		 OC(=O)C[S](O)(=O)=O; O=C(O)CS(=O)(=O)O;
    C(C(=O)O)S(=O)(=O)O    		 sulfoacetic acid
    35771
    SAU
    CHEMBL417799
    ZINC000000000706    		 7 C20 H14 N O4 InChI=1S/C20H14NO4/c1-21-
    8-15-12(4-5-16-20(15)25-1
    0-22-16)13-3-2-11-6-17-18
    (24-9-23-17)7-14(11)19(13
    )21/h2-8H,9-10H2,1H3/q+1;
    INVGWHRKADIJHF-UHFFFAOYSA-N    		 C[n+]1cc2c(ccc3c2OCO3)c4c1c5cc6c(cc5cc4)
    OCO6; O1c3c(OC1)c2c[n+](c5c(c2cc3)ccc6cc
    4OCOc4cc56)C; C[n+]1cc2c3OCOc3ccc2c4ccc5
    cc6OCOc6cc5c14    		 13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium;
    Sanguinarine
    35772
    SAV
    CHEMBL479079
    DB08519
    ZINC000004617990    		 2 C21 H22 N6 O3 InChI=1S/C21H22N6O3/c1-12
    -15-6-5-13(9-16(15)27-26-
    12)23-19-7-8-22-21(25-19)
    24-14-10-17(28-2)20(30-4)
    18(11-14)29-3/h5-11H,1-4H
    3,(H,26,27)(H2,22,23,24,2
    5);
    SQQAPOSROFWHIB-UHFFFAOYSA-N    		 COc1cc(Nc2nccc(Nc3ccc4c([nH]nc4C)c3)n2)c
    c(OC)c1OC; Cc1c2ccc(cc2[nH]n1)Nc3ccnc(n3
    )Nc4cc(c(c(c4)OC)OC)OC; O(c1cc(cc(OC)c1O
    C)Nc2nccc(n2)Nc3ccc4c(c3)nnc4C)C    		 N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
    35773
    SAW
    ZINC000263620960    		 1 C31 H45 N3 O4 S InChI=1S/C31H45N3O4S/c1-3
    4(2)27-13-9-12-26-25(27)1
    1-10-14-28(26)39(37,38)33
    -16-8-6-4-3-5-7-15-32-29(
    35)30-18-23-17-24(19-30)2
    1-31(36,20-23)22-30/h9-14
    ,23-24,33,36H,3-8,15-22H2
    ,1-2H3,(H,32,35)/t23-,24+
    ,30+,31-;
    QYUIKZYGGOEEAP-DAYYVEFESA-N    		 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCN
    C(=O)[C]34C[CH]5[CH2][CH](C[C](O)(C5)C3)
    C4; CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCC
    CCCNC(=O)[C]34C[C@@H]5[CH2][C@@H](C[C](O
    )(C5)C3)C4; CN(C)c1cccc2c1cccc2S(=O)(=O)
    NCCCCCCCCNC(=O)C34C[C@H]5C[C@@H](C3)CC(C
    5)(C4)O; CN(C)c1cccc2c1cccc2S(=O)(=O)NCC
    CCCCCCNC(=O)C34CC5CC(C3)CC(C5)(C4)O; O=S
    (=O)(c2c1cccc(N(C)C)c1ccc2)NCCCCCCCCNC(=
    O)C34CC5CC(O)(C3)CC(C4)C5    		 (1R,3S,5R,7S)-N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-hydroxytricyclo[3.3.1.1~3,7~]decane-1-carboxamide
    35774
    SAX
    CHEMBL98784
    ZINC000038155534    		 3 C19 H30 O4 InChI=1S/C19H30O4/c1-2-3-
    4-5-6-7-8-9-10-11-15-23-1
    7-14-12-13-16(20)18(17)19
    (21)22/h12-14,20H,2-11,15
    H2,1H3,(H,21,22);
    HMYWVVRALHTQJQ-UHFFFAOYSA-N    		 CCCCCCCCCCCCOc1cccc(c1C(=O)O)O; CCCCCCCC
    CCCCOc1cccc(O)c1C(O)=O; O=C(O)c1c(O)cccc
    1OCCCCCCCCCCCC    		 2-(dodecyloxy)-6-hydroxybenzoic acid
    35775
    SAY
    ZINC000098209393    		 0 C12 H15 O8 P InChI=1S/C12H15O8P/c13-5-
    8-2-1-7(3-9(8)14)11-4-10(
    15)12(20-11)6-19-21(16,17
    )18/h1-3,5,10-12,14-15H,4
    ,6H2,(H2,16,17,18)/t10-,1
    1+,12+/m0/s1;
    PCWRNNXGJWWYRH-QJPTWQEYSA-N    		 c1cc(c(cc1[C@H]2C[C@@H]([C@H](O2)COP(=O)
    (O)O)O)O)C=O; O[CH]1C[CH](O[CH]1CO[P](O)
    (O)=O)c2ccc(C=O)c(O)c2; O[C@H]1C[C@@H](O
    [C@@H]1CO[P](O)(O)=O)c2ccc(C=O)c(O)c2; c
    1cc(c(cc1C2CC(C(O2)COP(=O)(O)O)O)O)C=O    		 [(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-4-methanoyl-phenyl)oxolan-2-yl]methyl dihydrogen phosphate;
    2'-DEOXY-1'-(3-HYDROXY-4-FORMYLPHENYL)RIBOSE-5'-MONOPHOSPHATE
    35776
    SAZ
    DB02099    		 7 C14 H26 N InChI=1S/C14H25N/c1-12(2)
    6-5-11-15(4)14-9-7-13(3)8
    -10-14/h6-7,14H,5,8-11H2,
    1-4H3/p+1/t14-/m0/s1;
    GGPFTSMJRHEOJG-AWEZNQCLSA-O    		 CC1=CCC(CC1)[NH+](C)CCC=C(C)C; C1=C(C)CC
    C([NH+](C)CC\C=C(/C)C)C1; CC1=CC[C@@H](C
    C1)[N@@H+](C)CCC=C(C)C; C[NH+](CCC=C(C)C
    )[CH]1CCC(=CC1)C; C[NH+](CCC=C(C)C)[C@@H
    ]1CCC(=CC1)C    		 (1S)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENAMINIUM;
    (4S)-7-AZABISABOLENE;
    S-AZABISABOLENE
    35777
    SB    		 9 Sb InChI=1S/Sb/q+3;
    FAWGZAFXDJGWBB-UHFFFAOYSA-N    		 [Sb+3] ANTIMONY (III) ION
    35778
    SB0
    CHEMBL97162
    ZINC000147701032    		 1 C20 H21 F N4 O2 InChI=1S/C20H21FN4O2/c1-2
    7-20-22-11-10-17(24-20)19
    -18(13-2-4-14(21)5-3-13)2
    3-12-25(19)15-6-8-16(26)9
    -7-15/h2-5,10-12,15-16,26
    H,6-9H2,1H3/t15-,16-;
    ZQUSFAUAYSEREK-WKILWMFISA-N    		 COc1nccc(n1)c2c(ncn2C3CCC(CC3)O)c4ccc(cc
    4)F; Fc4ccc(c1ncn(c1c2nc(OC)ncc2)C3CCC(O
    )CC3)cc4; COc1nccc(n1)c2n(cnc2c3ccc(F)cc
    3)[CH]4CC[CH](O)CC4; COc1nccc(n1)c2n(cnc
    2c3ccc(F)cc3)[C@@H]4CC[C@@H](O)CC4    		 trans-4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-1-yl]cyclohexanol
    35779
    SB1
    CHEMBL1235837
    DB08520
    ZINC000005963681    		 2 C24 H39 N O6 InChI=1S/C24H39NO6/c1-24(
    2)18-31-20(26)15-10-8-6-4
    -3-5-7-9-13-17-30-23(29)1
    9-14-11-12-16-25(19)22(28
    )21(24)27/h19H,3-18H2,1-2
    H3/t19-/m0/s1;
    VUCSBBBCFXBFFY-IBGZPJMESA-N    		 CC1(COC(=O)CCCCCCCCCCCOC(=O)[C@@H]2CCCCN
    2C(=O)C1=O)C; CC1(C)COC(=O)CCCCCCCCCCCOC
    (=O)[CH]2CCCCN2C(=O)C1=O; CC1(COC(=O)CCC
    CCCCCCCCOC(=O)C2CCCCN2C(=O)C1=O)C; O=C1O
    CCCCCCCCCCCC(=O)OCC(C(=O)C(=O)N2C1CCCC2)
    (C)C; CC1(C)COC(=O)CCCCCCCCCCCOC(=O)[C@@
    H]2CCCCN2C(=O)C1=O    		 (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE
    35780
    SB2
    ZINC000003815700    		 12 C21 H16 F N3 O S InChI=1S/C21H16FN3OS/c1-2
    7(26)18-8-4-16(5-9-18)21-
    24-19(14-2-6-17(22)7-3-14
    )20(25-21)15-10-12-23-13-
    11-15/h2-13H,1H3,(H,24,25
    )/t27-/m0/s1;
    CDMGBJANTYXAIV-MHZLTWQESA-N    		 C[S@](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2
    )c4ccc(F)cc4; C[S](=O)c1ccc(cc1)c2[nH]c(
    c3ccncc3)c(n2)c4ccc(F)cc4; CS(=O)c1ccc(c
    c1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4; Fc
    4ccc(c2nc(c1ccc(S(=O)C)cc1)nc2c3ccncc3)c
    c4; C[S@](=O)c1ccc(cc1)c2[nH]c(c(n2)c3cc
    c(cc3)F)c4ccncc4    		 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE
    35781
    SB3
    CHEMBL126568
    ZINC000011325690    		 1 C28 H35 N O4 InChI=1S/C28H35NO4/c1-4-2
    8(2,3)25(30)26(31)29-20-1
    2-11-17-23(29)27(32)33-24
    (22-15-9-6-10-16-22)19-18
    -21-13-7-5-8-14-21/h5-10,
    13-16,23-24H,4,11-12,17-2
    0H2,1-3H3/t23-,24+/m0/s1;
    WQTIHJORCCUQBO-BJKOFHAPSA-N    		 CCC(C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)O[CH]
    (CCc2ccccc2)c3ccccc3; CCC(C)(C)C(=O)C(=O
    )N1CCCCC1C(=O)OC(CCc2ccccc2)c3ccccc3; O=
    C(C(=O)C(C)(C)CC)N3C(C(=O)OC(c1ccccc1)CC
    c2ccccc2)CCCC3; CCC(C)(C)C(=O)C(=O)N1CCC
    C[C@H]1C(=O)O[C@H](CCc2ccccc2)c3ccccc3;
    CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(C
    Cc2ccccc2)c3ccccc3    		 1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE
    35782
    SB4
    CHEMBL274064
    DB04338
    ZINC000000007258    		 26 C18 H19 F N6 InChI=1S/C18H19FN6/c19-13
    -3-1-12(2-4-13)16-17(15-7
    -10-22-18(20)24-15)25(11-
    23-16)14-5-8-21-9-6-14/h1
    -4,7,10-11,14,21H,5-6,8-9
    H2,(H2,20,22,24);
    VSPFURGQAYMVAN-UHFFFAOYSA-N    		 Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCNCC4;
    c1cc(ccc1c2c(n(cn2)C3CCNCC3)c4ccnc(n4)N
    )F; Fc1ccc(cc1)c3ncn(c3c2nc(ncc2)N)C4CCN
    CC4    		 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE;
    SB220025
    35783
    SB5
    CHEMBL590753
    DB03980    		 1 C17 H16 F N5 InChI=1S/C17H16FN5/c18-13
    -5-3-12(4-6-13)15-16(14-7
    -8-20-17(19)22-14)23(10-2
    1-15)9-11-1-2-11/h3-8,10-
    11H,1-2,9H2,(H2,19,20,22);
    DFEYXQGDDCDXJK-UHFFFAOYSA-N    		 c1cc(ccc1c2c(n(cn2)CC3CC3)c4ccnc(n4)N)F;
    Nc1nccc(n1)c2n(CC3CC3)cnc2c4ccc(F)cc4;
    Fc4ccc(c1ncn(c1c2nc(ncc2)N)CC3CC3)cc4    		 4-(FLUOROPHENYL)-1-CYCLOPROPYLMETHYL-5-(2-AMINO-4-PYRIMIDINYL)IMIDAZOLE
    35784
    SB6
    CHEMBL96741
    DB08522
    ZINC000002047872    		 1 C18 H16 F N3 InChI=1S/C18H16FN3/c19-16
    -5-3-14(4-6-16)17-18(15-7
    -9-20-10-8-15)22(12-21-17
    )11-13-1-2-13/h3-10,12-13
    H,1-2,11H2;
    ROKOFZNQCIIJMI-UHFFFAOYSA-N    		 Fc1ccc(cc1)c2ncn(CC3CC3)c2c4ccncc4; c1cc
    (ccc1c2c(n(cn2)CC3CC3)c4ccncc4)F; Fc4ccc
    (c1ncn(c1c2ccncc2)CC3CC3)cc4    		 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE;
    SB216995;
    PYRIDINYLIMIDAZOLE
    35785
    SB7
    DB08523
    ZINC000033821513    		 4 C10 H15 N O2 InChI=1S/C10H15NO2/c12-9-
    11(13)8-4-7-10-5-2-1-3-6-
    10/h1-3,5-6,12-13H,4,7-9H
    2;
    GELOPWXSYZDPJT-UHFFFAOYSA-N    		 c1ccc(cc1)CCCN(CO)O; OCN(O)CCCc1ccccc1 [HYDROXY(3-PHENYLPROPYL)AMINO]METHANOL;
    SB-485345
    35786
    SB8
    DB08524
    ZINC000014976917    		 1 C16 H15 N O4 InChI=1S/C16H15NO4/c18-12
    -17(20)9-10-21-15-8-4-7-1
    4(11-15)16(19)13-5-2-1-3-
    6-13/h1-8,11-12,20H,9-10H
    2;
    ZHFKBNAHHTUQBH-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)c2cccc(c2)OCCN(C=O)O; O=C
    N(O)CCOc1cc(ccc1)C(=O)c2ccccc2; ON(CCOc1
    cccc(c1)C(=O)c2ccccc2)C=O    		 2-(3-BENZOYLPHENOXY)ETHYL(HYDROXY)FORMAMIDE;
    SB-543668
    35787
    SB9
    DB08525
    ZINC000014976920    		 1 C10 H14 N2 O2 InChI=1S/C10H14N2O2/c1-9-
    4-2-5-10(11-9)6-3-7-12(14
    )8-13/h2,4-5,8,14H,3,6-7H
    2,1H3;
    FJYUGRZKJXCRFF-UHFFFAOYSA-N    		 Cc1cccc(n1)CCCN(C=O)O; Cc1cccc(CCCN(O)C=
    O)n1; O=CN(O)CCCc1nc(ccc1)C    		 HYDROXY[3-(6-METHYLPYRIDIN-2-YL)PROPYL]FORMAMIDE;
    SB-505684
    35788
    SBA
    DB08526
    ZINC000033821514    		 1 C22 H36 N2 O5 InChI=1S/C22H36N2O5/c1-15
    (2)11-18(20(25)14-28-5)23
    -21(26)19(12-16(3)4)24-22
    (27)29-13-17-9-7-6-8-10-1
    7/h6-10,15-16,18-20,25H,1
    1-14H2,1-5H3,(H,23,26)(H,
    24,27)/t18-,19-,20+/m0/s1;
    LHCNZPLAATYYPI-SLFFLAALSA-N    		 CC(C)C[C@@H]([C@@H](COC)O)NC(=O)[C@H](CC
    (C)C)NC(=O)OCc1ccccc1; O=C(NC(CC(C)C)C(O
    )COC)C(NC(=O)OCc1ccccc1)CC(C)C; COC[CH](
    O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OC
    c1ccccc1; CC(C)CC(C(COC)O)NC(=O)C(CC(C)C
    )NC(=O)OCc1ccccc1; COC[C@@H](O)[C@H](CC(
    C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1    		 CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL METHOXYMETHYLKETONE
    35789
    SBB
    DB03596
    ZINC000005493884    		 1 C19 H21 N3 O3 S InChI=1S/C19H21N3O3S/c1-2
    -13(15-5-8-18-16(11-15)9-
    10-21-18)12-22-19(23)14-3
    -6-17(7-4-14)26(20,24)25/
    h3-11,13,21H,2,12H2,1H3,(
    H,22,23)(H2,20,24,25)/t13
    -/m1/s1;
    FSRPBGBMEKDSIJ-CYBMUJFWSA-N    		 CC[CH](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)c2c
    cc3[nH]ccc3c2; CC[C@H](CNC(=O)c1ccc(cc1)
    [S](N)(=O)=O)c2ccc3[nH]ccc3c2; CC[C@H](C
    NC(=O)c1ccc(cc1)S(=O)(=O)N)c2ccc3c(c2)cc
    [nH]3; CCC(CNC(=O)c1ccc(cc1)S(=O)(=O)N)c
    2ccc3c(c2)cc[nH]3; O=S(=O)(N)c1ccc(cc1)C
    (=O)NCC(c2cc3c(cc2)ncc3)CC    		 N-[2-(1H-INDOL-5-YL)-BUTYL]-4-SULFAMOYL-BENZAMIDE
    35790
    SBC
    CHEMBL360520
    DB08527
    ZINC000014945777    		 2 C15 H12 N6 O3 S InChI=1S/C15H12N6O3S/c16-
    15(22)13-10-5-6-12-11(7-1
    8-19-12)14(10)21(20-13)8-
    1-3-9(4-2-8)25(17,23)24/h
    1-7H,(H2,16,22)(H,18,19)(
    H2,17,23,24);
    HGAKLLFPOGATII-UHFFFAOYSA-N    		 NC(=O)c1nn(c2ccc(cc2)[S](N)(=O)=O)c3c4cn
    [nH]c4ccc13; c1cc(ccc1n2c3c(ccc4c3cn[nH]
    4)c(n2)C(=O)N)S(=O)(=O)N; O=S(=O)(N)c1cc
    c(cc1)n4nc(c3c4c2cnnc2cc3)C(=O)N    		 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE;
    1-(4-SULFAMOYL-PHENYL)-1,4,5,6-TETRAHYDRO-BENZO-DIPYRAZOLE-3-CARBOXYLIC ACID AMIDE
    35791
    SBD
    DB02677
    ZINC000169748476    		 0 C17 H22 B N2 O6 InChI=1S/C17H22BN2O6/c1-1
    1(21)20-16(18(24,25)26-10
    -15(19)17(22)23)9-13-7-4-
    6-12-5-2-3-8-14(12)13/h2-
    8,15-16,24-25H,9-10,19H2,
    1H3,(H,20,21)(H,22,23)/q-
    1/t15-,16+/m0/s1;
    KJSNEFAXFLDDDR-JKSUJKDBSA-N    		 [B-](C(Cc1cccc2c1cccc2)NC(=O)C)(O)(O)OCC
    (C(=O)O)N; [B-]([C@@H](Cc1cccc2c1cccc2)N
    C(=O)C)(O)(O)OC[C@@H](C(=O)O)N; CC(=O)N[
    C@H](Cc1cccc2ccccc12)[B-](O)(O)OC[C@H](N
    )C(O)=O; CC(=O)N[CH](Cc1cccc2ccccc12)[B-
    ](O)(O)OC[CH](N)C(O)=O; O=C(O)C(N)CO[B-]
    (O)(O)C(NC(=O)C)Cc2cccc1ccccc12    		 D-NAPHTHYL-1-ACETAMIDO BORONIC ACID ALANINE
    35792
    SBE
    DB04369    		 1 C2 H5 B O3 InChI=1S/C2H5BO3/c4-3-5-1
    -2-6-3/h4H,1-2H2;
    ZBEDLGKSWBORBS-UHFFFAOYSA-N    		 OB1OCCO1; B1(OCCO1)O 1,3,2-DIOXABOROLAN-2-OL
    35793
    SBF    		 1 C32 H47 N3 O3 S InChI=1S/C32H47N3O3S/c1-3
    5(2)29-13-9-12-28-27(29)1
    1-10-14-30(28)39(37,38)34
    -16-8-6-4-3-5-7-15-33-31(
    36)23-32-20-24-17-25(21-3
    2)19-26(18-24)22-32/h9-14
    ,24-26,34H,3-8,15-23H2,1-
    2H3,(H,33,36)/t24-,25+,26
    -,32-;
    TVVCEXXSODKKQE-VGUGBWKQSA-N    		 O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCCCCCCCN
    C(=O)CC35CC4CC(CC(C3)C4)C5; CN(C)c1cccc2
    c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)CC34CC5CC
    (C3)CC(C5)C4; CN(C)c1cccc2c1cccc2[S](=O)
    (=O)NCCCCCCCCNC(=O)C[C]34C[CH]5[CH2]C([C
    H2][CH](C5)C3)C4    		 N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide
    35794
    SBG
    ZINC000058638611    		 0 C4 H10 N O5 P InChI=1S/C4H10NO5P/c1-11(
    8,9)10-2-3(5)4(6)7/h3H,2,
    5H2,1H3,(H,6,7)(H,8,9)/t3
    -/m0/s1;
    GQKAGYTWOXMURY-VKHMYHEASA-N    		 C[P](O)(=O)OC[CH](N)C(O)=O; C[P](O)(=O)O
    C[C@H](N)C(O)=O; C[P@](=O)(O)OC[C@@H](C(
    =O)O)N; O=P(OCC(C(=O)O)N)(O)C; CP(=O)(O)
    OCC(C(=O)O)N    		 O-[(S)-HYDROXY(METHYL)PHOSPHORYL]-L-SERINE
    35795
    SBH
    CHEMBL185586
    DB02480    		 4 C5 H13 Br O8 P2 InChI=1S/C5H13BrO8P2/c1-5
    (7,4-6)2-3-13-16(11,12)14
    -15(8,9)10/h7H,2-4H2,1H3,
    (H,11,12)(H2,8,9,10)/t5-/
    m0/s1;
    YKAYCWPQDPILSA-YFKPBYRVSA-N    		 C[C@@](O)(CBr)CCO[P@](O)(=O)O[P](O)(O)=O
    ; C[C@](CCO[P@@](=O)(O)OP(=O)(O)O)(CBr)O
    ; O=P(OP(=O)(OCCC(O)(C)CBr)O)(O)O; CC(CC
    OP(=O)(O)OP(=O)(O)O)(CBr)O; C[C](O)(CBr)
    CCO[P](O)(=O)O[P](O)(O)=O    		 (S)-4-BROMO-3-HYDROXY-3-METHYLBUTYL DIPHOSPHATE
    35796
    SBI
    CHEMBL266497
    DB02712
    ZINC000000002070    		 3 C11 H9 F N2 O3 InChI=1S/C11H9FN2O3/c12-6
    -1-2-8-7(5-6)11(3-4-17-8)
    9(15)13-10(16)14-11/h1-2,
    5H,3-4H2,(H2,13,14,15,16)
    /t11-/m0/s1;
    LXANPKRCLVQAOG-NSHDSACASA-N    		 Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1; Fc1ccc
    2OCC[C]3(NC(=O)NC3=O)c2c1; c1cc2c(cc1F)C
    3(CCO2)C(=O)NC(=O)N3; c1cc2c(cc1F)[C@@]3
    (CCO2)C(=O)NC(=O)N3; Fc3ccc2OCCC1(C(=O)N
    C(=O)N1)c2c3    		 SORBINIL
    35797
    SBJ    		 0 C31 H62 N O8 P InChI=1S/C31H62NO8P/c1-3-
    5-7-9-10-11-12-13-14-15-1
    6-17-18-20-22-24-31(34)40
    -29(28-39-41(35,36)38-26-
    25-32)27-37-30(33)23-21-1
    9-8-6-4-2/h29H,3-28,32H2,
    1-2H3,(H,35,36)/t29-/m0/s
    1;
    UXEZQBUDEBPDGU-LJAQVGFWSA-N    		 CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCC
    CCCC)COP(=O)(O)OCCN; CCCCCCCCCCCCCCCCCC(
    =O)O[CH](COC(=O)CCCCCCC)CO[P](O)(=O)OCCN
    ; CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC
    C)COP(=O)(O)OCCN; CCCCCCCCCCCCCCCCCC(=O)
    O[C@@H](COC(=O)CCCCCCC)CO[P](O)(=O)OCCN    		 [(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-octanoyloxy-propan-2-yl] octadecanoate
    35798
    SBK
    CHEMBL1865925
    ZINC000000900723    		 2 C7 H4 Cl3 N O3 InChI=1S/C7H4Cl3NO3/c8-3-
    1-4(9)7(11-6(3)10)14-2-5(
    12)13/h1H,2H2,(H,12,13);
    REEQLXCGVXDJSQ-UHFFFAOYSA-N    		 c1c(c(nc(c1Cl)Cl)OCC(=O)O)Cl; OC(=O)COc1
    nc(Cl)c(Cl)cc1Cl    		 Triclopyr
    35799
    SBL
    DB03290
    ZINC000195788553    		 0 C17 H22 B N2 O6 InChI=1S/C17H22BN2O6/c1-1
    1(21)20-16(18(24,25)26-10
    -15(19)17(22)23)9-13-7-4-
    6-12-5-2-3-8-14(12)13/h2-
    8,15-16,24-25H,9-10,19H2,
    1H3,(H,20,21)(H,22,23)/q-
    1/t15-,16-/m0/s1;
    KJSNEFAXFLDDDR-HOTGVXAUSA-N    		 [B-]([C@H](Cc1cccc2c1cccc2)NC(=O)C)(O)(O
    )OC[C@@H](C(=O)O)N; [B-](C(Cc1cccc2c1ccc
    c2)NC(=O)C)(O)(O)OCC(C(=O)O)N; CC(=O)N[C
    @@H](Cc1cccc2ccccc12)[B-](O)(O)OC[C@H](N
    )C(O)=O; CC(=O)N[CH](Cc1cccc2ccccc12)[B-
    ](O)(O)OC[CH](N)C(O)=O; O=C(O)C(N)CO[B-]
    (O)(O)C(NC(=O)C)Cc2cccc1ccccc12    		 L-NAPHTHYL-1-ACETAMIDO BORONIC ACID ALANINE
    35800
    SBM    		 4 C30 H61 N O8 P InChI=1S/C30H60NO8P/c1-6-
    8-10-12-14-15-17-18-20-22
    -29(32)36-26-28(27-38-40(
    34,35)37-25-24-31(3,4)5)3
    9-30(33)23-21-19-16-13-11
    -9-7-2/h28H,6-27H2,1-5H3/
    p+1/t28-/m0/s1;
    YCHNJZJVKCSKTN-NDEPHWFRSA-O    		 CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)
    (C)C)OC(=O)CCCCCCCCC; CCCCCCCCCCCC(=O)OC
    [C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC
    CCCCCCC; CCCCCCCCCCCC(=O)OC[CH](CO[P](O)
    (=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC; CCCC
    CCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCC[N+]
    (C)(C)C)OC(=O)CCCCCCCCC    		 2-[[(2~{S})-2-decanoyloxy-3-dodecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
    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)(download the PDF file).
  • 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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