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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    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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