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  • Click # to view 2D diagram of the ligand.
  • 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
    36001 SHC 0 C9 H19 N O2 S InChI=1S/C9H19NO2S/c1-2-3
    -4-5-6-13-7-8(10)9(11)12/
    h8H,2-7,10H2,1H3,(H,11,12
    )/t8-/m0/s1;
    NALKEWMBCJKRLB-QMMMGPOBSA-N    		 CCCCCCSC[C@@H](C(=O)O)N; CCCCCCSCC(C(=O)
    O)N; CCCCCCSC[CH](N)C(O)=O; CCCCCCSC[C@H
    ](N)C(O)=O; O=C(O)C(N)CSCCCCCC    		 S-HEXYLCYSTEINE
    36002 SHD
    ZINC000004097151    		 2 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    11H,1H2/t2-,3-,4-,5+,6+/m
    1/s1;
    WQZGKKKJIJFFOK-TVIMKVIFSA-N    		 C([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O
    )O)O)O; C(C1C(C(C(C(O1)O)O)O)O)O; OC[CH]
    1O[CH](O)[CH](O)[CH](O)[CH]1O; OC1C(O)C(
    OC(O)C1O)CO; OC[C@H]1O[C@H](O)[C@@H](O)[
    C@H](O)[C@@H]1O    		 alpha-D-altropyranose;
    alpha-D-altrose;
    D-altrose;
    altrose
    36003 SHF
    CHEMBL1235931
    DB02239
    ZINC000000586584    		 12 C5 H8 O3 InChI=1S/C5H8O3/c1-4(6)2-
    3-5(7)8/h2-3H2,1H3,(H,7,8
    );
    JOOXCMJARBKPKM-UHFFFAOYSA-N    		 CC(=O)CCC(=O)O; CC(=O)CCC(O)=O; O=C(C)CC
    C(=O)O    		 LAEVULINIC ACID;
    LEVULINIC ACID
    36004 SHG
    CHEMBL1235932
    ZINC000004329335    		 25 C6 H11 F O5 InChI=1S/C6H11FO5/c7-3-5(
    10)4(9)2(1-8)12-6(3)11/h2
    -6,8-11H,1H2/t2-,3-,4-,5-
    ,6-/m1/s1;
    ZCXUVYAZINUVJD-QZABAPFNSA-N    		 C(C1C(C(C(C(O1)O)F)O)O)O; OC[C@H]1O[C@@H
    ](O)[C@H](F)[C@@H](O)[C@@H]1O; OC[CH]1O[
    CH](O)[CH](F)[CH](O)[CH]1O; C([C@@H]1[C@
    H]([C@@H]([C@H]([C@@H](O1)O)F)O)O)O; FC1
    C(O)C(O)C(OC1O)CO    		 2-deoxy-2-fluoro-beta-D-glucopyranose;
    2-deoxy-2-fluoro-beta-D-glucose;
    2-deoxy-2-fluoro-D-glucose;
    2-deoxy-2-fluoro-glucose
    36005 SHH
    CHEMBL98
    DB02546
    ZINC000001543873    		 33 C14 H20 N2 O3 InChI=1S/C14H20N2O3/c17-1
    3(15-12-8-4-3-5-9-12)10-6
    -1-2-7-11-14(18)16-19/h3-
    5,8-9,19H,1-2,6-7,10-11H2
    ,(H,15,17)(H,16,18);
    WAEXFXRVDQXREF-UHFFFAOYSA-N    		 ONC(=O)CCCCCCC(=O)Nc1ccccc1; c1ccc(cc1)N
    C(=O)CCCCCCC(=O)NO; O=C(Nc1ccccc1)CCCCCC
    C(=O)NO    		 OCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE;
    SAHA
    36006 SHI
    DB01664    		 7 C6 H8 N2 O4 InChI=1S/C6H8N2O4/c7-4(6(
    10)11)1-3-2-12-8-5(3)9/h2
    ,4H,1,7H2,(H,8,9)(H,10,11
    )/t4-/m0/s1;
    ZKLGQYGPVBFAQQ-BYPYZUCNSA-N    		 O=C(O)C(N)Cc1conc1O; c1c(c(no1)O)CC(C(=O
    )O)N; N[CH](Cc1conc1O)C(O)=O; c1c(c(no1)
    O)C[C@@H](C(=O)O)N; N[C@@H](Cc1conc1O)C(
    O)=O    		 (S)-2-AMINO-3-(3-HYDROXY-ISOXAZOL-4-YL)PROPIONIC ACID;
    (S)-DES-ME-AMPA
    36007 SHL 4 C7 H6 O5 InChI=1S/C7H6O5/c1-3-6(9)
    4(8)2-5(12-3)7(10)11/h2,9
    H,1H3,(H,10,11);
    ANRPPKUCFMTTIH-UHFFFAOYSA-N    		 O=C1C=C(OC(=C1O)C)C(=O)O; CC1=C(C(=O)C=C
    (O1)C(=O)O)O; CC1=C(O)C(=O)C=C(O1)C(O)=O    		 5-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid;
    Comenic acid
    36008 SHM
    DB03112
    ZINC000005851657    		 4 C11 H18 N2 O3 S InChI=1S/C11H18N2O3S/c14-
    9(15)5-3-1-2-4-8-10-7(6-1
    7-8)12-11(16)13-10/h7-8,1
    0H,1-6H2,(H,14,15)(H2,12,
    13,16)/t7-,8-,10-/m0/s1;
    CUIOUBJXOZHWNJ-NRPADANISA-N    		 OC(=O)CCCCC[CH]1SC[CH]2NC(=O)N[CH]12; C1
    [C@H]2[C@@H]([C@@H](S1)CCCCCC(=O)O)NC(=O
    )N2; O=C1NC2C(SCC2N1)CCCCCC(=O)O; C1C2C(
    C(S1)CCCCCC(=O)O)NC(=O)N2; OC(=O)CCCCC[C
    @@H]1SC[C@@H]2NC(=O)N[C@H]12    		 HOMOBIOTIN;
    6-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-HEXANOIC ACID
    36009 SHN 6 C42 H46 N4 O16 InChI=1S/C42H46N4O16/c1-4
    1(17-39(59)60)23(5-9-35(5
    1)52)29-14-27-21(11-37(55
    )56)19(3-7-33(47)48)25(43
    -27)13-26-20(4-8-34(49)50
    )22(12-38(57)58)28(44-26)
    15-31-42(2,18-40(61)62)24
    (6-10-36(53)54)30(46-31)1
    6-32(41)45-29/h13-16,23-2
    4,44-45H,3-12,17-18H2,1-2
    H3,(H,47,48)(H,49,50)(H,5
    1,52)(H,53,54)(H,55,56)(H
    ,57,58)(H,59,60)(H,61,62)
    /b25-13-,29-14-,31-15-,32
    -16-/t23?,24?,41-,42-/m0/
    s1;
    KWIZRXMMFRBUML-OWSSXZAMSA-N    		 CC1(/c/2c/c3n/c(c\c4c(c(c([nH]4)cc5nc(/c
    c(\[nH]2)/C1CCC(=O)O)C(=C5CCC(=O)O)CC(=O
    )O)CCC(=O)O)CC(=O)O)/C(C3CCC(=O)O)(C)CC(
    =O)O)CC(=O)O; C[C@]1(CC(O)=O)[C@H](CCC(O
    )=O)c2[nH]c1cc3nc(cc4[nH]c(cc5nc(c2)c(CC
    (O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C
    @@](C)(CC(O)=O)[C@@H]3CCC(O)=O; CC1(c2cc
    3nc(cc4c(c(c([nH]4)cc5nc(cc([nH]2)C1CCC(
    =O)O)C(=C5CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=
    O)O)C(C3CCC(=O)O)(C)CC(=O)O)CC(=O)O; C[C
    ]1(CC(O)=O)[CH](CCC(O)=O)c2[nH]c1cc3nc(c
    c4[nH]c(cc5nc(c2)c(CC(O)=O)c5CCC(O)=O)c(
    CCC(O)=O)c4CC(O)=O)[C](C)(CC(O)=O)[CH]3C
    CC(O)=O; C4(C)(c5cc1nc(c(c1CC(O)=O)CCC(O
    )=O)cc2C(=C(c(n2)cc3nc(C(C)(C3CCC(=O)O)C
    C(O)=O)cc(C4CCC(O)=O)n5)CC(O)=O)CCC(=O)O
    )CC(O)=O    		 3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
    36010 SHO
    CHEMBL1205948
    DB04781
    ZINC000001529525    		 1 C5 H10 O3 InChI=1S/C5H10O3/c6-4-2-1
    -3-5(7)8/h6H,1-4H2,(H,7,8
    );
    PHOJOSOUIAQEDH-UHFFFAOYSA-N    		 OCCCCC(O)=O; O=C(O)CCCCO; C(CCO)CC(=O)O 5-HYDROXYLAEVULINIC ACID;
    5-HYDROXYPENTANOIC ACID
    36011 SHP
    DB02675
    ZINC000064437282    		 0 C20 H29 N O13 InChI=1S/C20H29NO13/c21-1
    1(18(29)30)7-1-3-8(4-2-7)
    31-20-17(15(27)13(25)10(6
    -23)33-20)34-19-16(28)14(
    26)12(24)9(5-22)32-19/h1-
    4,9-17,19-20,22-28H,5-6,2
    1H2,(H,29,30)/t9-,10-,11+
    ,12-,13-,14+,15+,16+,17+,
    19-,20+/m1/s1;
    PHPOPZGUOBMSPZ-QHJSCRBTSA-N    		 N[CH](C(O)=O)c1ccc(O[CH]2O[CH](CO)[CH](O
    )[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](
    O)[CH]3O)cc1; c1cc(ccc1C(C(=O)O)N)OC2C(C
    (C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O; c
    1cc(ccc1[C@@H](C(=O)O)N)O[C@@H]2[C@H]([C
    @H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]
    ([C@H]([C@@H]([C@H](O3)CO)O)O)O; N[C@H](
    C(O)=O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[
    C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)
    [C@H](O)[C@@H]3O)cc1; O=C(O)C(N)c3ccc(OC
    2OC(C(O)C(O)C2OC1OC(CO)C(O)C(O)C1O)CO)cc
    3    		 (4-HYDROXYMALTOSEPHENYL)GLYCINE
    36012 SHR
    DB04207
    ZINC000001532666    		 9 C11 H20 N2 O6 InChI=1S/C11H20N2O6/c12-7
    (10(16)17)3-1-2-6-13-8(11
    (18)19)4-5-9(14)15/h7-8,1
    3H,1-6,12H2,(H,14,15)(H,1
    6,17)(H,18,19)/t7-,8-/m0/
    s1;
    ZDGJAHTZVHVLOT-YUMQZZPRSA-N    		 N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O)
    =O; C(CCN[C@@H](CCC(=O)O)C(=O)O)C[C@@H](
    C(=O)O)N; O=C(O)C(N)CCCCNC(C(=O)O)CCC(=O
    )O; C(CCNC(CCC(=O)O)C(=O)O)CC(C(=O)O)N;
    N[CH](CCCCN[CH](CCC(O)=O)C(O)=O)C(O)=O    		 N-(5-AMINO-5-CARBOXYPENTYL)GLUTAMIC ACID
    36013 SHT
    ZINC000038321463    		 12 C13 H24 N O10 P S3 InChI=1S/C13H24NO10PS3/c1
    -10(24-25(18,19)20)12(13(
    16)17)14-11(15)6-4-2-3-5-
    7-26-27-8-9-28(21,22)23/h
    4,6,10,12H,2-3,5,7-9H2,1H
    3,(H,14,15)(H,16,17)(H2,1
    8,19,20)(H,21,22,23)/b6-4
    +/t10-,12+/m1/s1;
    CVQZOMWKHKTFCZ-UIALCFJWSA-N    		 C[CH](O[P](O)(O)=O)[CH](NC(=O)C=CCCCCSSC
    C[S](O)(=O)=O)C(O)=O; CC(C(C(=O)O)NC(=O)
    C=CCCCCSSCCS(=O)(=O)O)OP(=O)(O)O; C[C@H]
    ([C@@H](C(=O)O)NC(=O)C=CCCCCSSCCS(=O)(=O
    )O)OP(=O)(O)O; C[C@@H](O[P](O)(O)=O)[C@H
    ](NC(=O)/C=C/CCCCSSCC[S](O)(=O)=O)C(O)=O
    ; O=S(=O)(O)CCSSCCCC\C=C\C(=O)NC(C(=O)O)
    C(OP(=O)(O)O)C    		 O-PHOSPHONO-N-{(2E)-7-[(2-SULFOETHYL)DITHIO]HEPT-2-ENOYL}-L-THREONINE
    36014 SHU
    CHEMBL222824
    ZINC000100036983    		 1 C7 H10 O4 InChI=1S/C7H10O4/c1-5(8)4
    -6(9)2-3-7(10)11/h2-4H2,1
    H3,(H,10,11);
    WYEPBHZLDUPIOD-UHFFFAOYSA-N    		 CC(=O)CC(=O)CCC(O)=O; CC(=O)CC(=O)CCC(=O
    )O; O=C(CC(=O)C)CCC(=O)O    		 4,6-DIOXOHEPTANOIC ACID;
    SUCCINYLACETONE
    36015 SHV
    CHEMBL320358
    DB02938
    ZINC000001577199    		 5 C7 H14 O2 InChI=1S/C7H14O2/c1-2-3-4
    -5-6-7(8)9/h2-6H2,1H3,(H,
    8,9);
    MNWFXJYAOYHMED-UHFFFAOYSA-N    		 CCCCCCC(O)=O; O=C(O)CCCCCC; CCCCCCC(=O)O HEPTANOIC ACID
    36016 SHW
    ZINC000058661075    		 1 C19 H37 N2 O9 P S InChI=1S/C19H37N2O9PS/c1-
    4-5-6-7-14(22)12-16(24)32
    -11-10-20-15(23)8-9-21-18
    (26)17(25)19(2,3)13-30-31
    (27,28)29/h14,17,22,25H,4
    -13H2,1-3H3,(H,20,23)(H,2
    1,26)(H2,27,28,29)/t14-,1
    7-/m1/s1;
    FOTLWMVULALMIY-RHSMWYFYSA-N    		 CCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](
    C(C)(C)COP(=O)(O)O)O)O; CCCCC[CH](O)CC(=
    O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O
    )(O)=O; CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCN
    C(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O; O=C(
    SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)
    CC(O)CCCCC; CCCCCC(CC(=O)SCCNC(=O)CCNC(=
    O)C(C(C)(C)COP(=O)(O)O)O)O    		 S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxyoctanethioate
    36017 SHX
    ZINC000098209409    		 1 C19 H18 Cl N5 O InChI=1S/C19H18ClN5O/c1-1
    2-16(20)19(25-18(23-12)14
    -9-5-6-10-22-14)24-15(17(
    21)26)11-13-7-3-2-4-8-13/
    h2-10,15H,11H2,1H3,(H2,21
    ,26)(H,23,24,25)/t15-/m1/
    s1;
    SELSGPMCFPHSDG-OAHLLOKOSA-N    		 Cc1nc(nc(N[C@H](Cc2ccccc2)C(N)=O)c1Cl)c3
    ccccn3; Cc1nc(nc(N[CH](Cc2ccccc2)C(N)=O)
    c1Cl)c3ccccn3; Cc1c(c(nc(n1)c2ccccn2)N[C
    @H](Cc3ccccc3)C(=O)N)Cl; Cc1c(c(nc(n1)c2
    ccccn2)NC(Cc3ccccc3)C(=O)N)Cl; O=C(N)C(N
    c1nc(nc(c1Cl)C)c2ncccc2)Cc3ccccc3    		 Nalpha-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-D-phenylalaninamide
    36018 SHY
    DB08546
    ZINC000016051594    		 1 C24 H24 N4 O5 InChI=1S/C24H24N4O5/c25-2
    2(26)14-4-2-13(3-5-14)21-
    20-19(16-8-15(29)10-27(16
    )21)23(30)28(24(20)31)9-1
    2-1-6-17-18(7-12)33-11-32
    -17/h1-7,15-16,19-21,29H,
    8-11H2,(H3,25,26)/t15-,16
    +,19+,20+,21+/m1/s1;
    CETLUACQMGBMFH-ZALSBGIRSA-N    		 NC(=N)c1ccc(cc1)[CH]2[CH]3[CH]([CH]4C[CH
    ](O)CN24)C(=O)N(Cc5ccc6OCOc6c5)C3=O; O=C
    1N(C(=O)C4C1C(c2ccc(C(=[N@H])N)cc2)N3CC(
    O)CC34)Cc5ccc6OCOc6c5; NC(=N)c1ccc(cc1)[
    C@H]2[C@@H]3[C@H]([C@@H]4C[C@@H](O)CN24)
    C(=O)N(Cc5ccc6OCOc6c5)C3=O; [H]/N=C(\c1c
    cc(cc1)[C@H]2[C@@H]3[C@H]([C@H]4[N@@]2C[
    C@@H](C4)O)C(=O)N(C3=O)Cc5ccc6c(c5)OCO6)
    /N; [H]N=C(c1ccc(cc1)C2C3C(C4N2CC(C4)O)C
    (=O)N(C3=O)Cc5ccc6c(c5)OCO6)N    		 4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE
    36019 SI0 1 C26 H37 Cu N6 O5 S InChI=1S/C26H36N6O2S.Cu.H
    2O2.H2O/c33-24(10-2-1-9-2
    3-25-22(19-35-23)30-26(34
    )31-25)29-15-18-32(16-11-
    20-7-3-5-13-27-20)17-12-2
    1-8-4-6-14-28-21;;1-2;/h3
    -8,13-14,22-23,25H,1-2,9-
    12,15-19H2,(H,29,33)(H2,3
    0,31,34);;1-2H;1H2/q;+2;;
    /p-2/t22-,23-,25-;;;/m0..
    ./s1;
    SVQNDSDGGJXXHV-GPELIKAGSA-L    		 [Cu]23(n1c(cccc1)CCN2(CCc4n3cccc4)CCNC(C
    CCCC5C6C(CS5)NC(N6)=O)=O)(O)OO; O.OO[Cu]
    .O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(
    CCc3ccccn3)CCc4ccccn4; C1C[N]2(CCC3=CC=C
    C=[N]3[Cu]2([N]4=C1C=CC=C4)([O])OO)CCNC(
    =O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6;
    O.OO[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N
    [C@H]12)NCCN(CCc3ccccn3)CCc4ccccn4; C1C[
    N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)
    ([O])OO)CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6    		 [N-(2-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](hydrogen peroxido-kappaO)hydroxycopper
    36020 SI1
    ZINC000016051596    		 1 C18 H29 N5 O5 S InChI=1S/C18H29N5O5S/c1-3
    -4-9-29(27,28)23-15(11-24
    )18(26)22-12(2)17(25)21-1
    0-13-5-7-14(8-6-13)16(19)
    20/h5-8,12,15,23-24H,3-4,
    9-11H2,1-2H3,(H3,19,20)(H
    ,21,25)(H,22,26)/t12-,15+
    /m0/s1;
    GDNHYCQJIXDFDC-SWLSCSKDSA-N    		 CCCC[S](=O)(=O)N[CH](CO)C(=O)N[CH](C)C(=
    O)NCc1ccc(cc1)C(N)=N; [H]N=C(c1ccc(cc1)C
    NC(=O)C(C)NC(=O)C(CO)NS(=O)(=O)CCCC)N; C
    CCC[S](=O)(=O)N[C@H](CO)C(=O)N[C@@H](C)C
    (=O)NCc1ccc(cc1)C(N)=N; O=S(=O)(NC(C(=O)
    NC(C(=O)NCc1ccc(cc1)C(=[N@H])N)C)CO)CCCC
    ; [H]/N=C(\c1ccc(cc1)CNC(=O)[C@H](C)NC(=
    O)[C@@H](CO)NS(=O)(=O)CCCC)/N    		 N-(BUTYLSULFONYL)-D-SERYL-N-{4-[AMINO(IMINO)METHYL]BENZYL}-L-ALANINAMIDE
    36021 SI2 0 C11 H19 N O9 InChI=1/C11H19NO9/c1-4(14
    )12-7-5(15)2-11(20,10(18)
    19)21-9(7)8(17)6(16)3-13/
    h5-9,13,15-17,20H,2-3H2,1
    H3,(H,12,14)(H,18,19)/t5-
    ,6+,7+,8+,9+,11?/m0/s1/f/
    h12,18H;
    SQVRNKJHWKZAKO-LBHWZUEKDS    		 CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)
    [CH](O)CO)C(O)=O; CC(=O)NC1C(CC(OC1C(C(C
    O)O)O)(C(=O)O)O)O; CC(=O)N[C@@H]1[C@H](C
    [C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)
    O)O)O; O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)
    C)C(O)C1; CC(=O)N[C@@H]1[C@@H](O)C[C@@](
    O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O    		 O-SIALIC ACID (CHAIR CONFORMATION)
    36022 SI3
    CHEMBL2105945
    DB11797
    ZINC000004214715    		 7 C11 H19 N O9 InChI=1S/C11H19NO9/c1-4(1
    4)12-8(5(15)2-6(16)11(20)
    21)10(19)9(18)7(17)3-13/h
    5,7-10,13,15,17-19H,2-3H2
    ,1H3,(H,12,14)(H,20,21)/t
    5-,7+,8+,9+,10+/m0/s1;
    KBGAYAKRZNYFFG-BOHATCBPSA-N    		 O=C(O)C(=O)CC(O)C(NC(=O)C)C(O)C(O)C(O)CO
    ; CC(=O)N[C@H]([C@H](CC(=O)C(=O)O)O)[C@H
    ]([C@@H]([C@@H](CO)O)O)O; CC(=O)N[CH]([C
    H](O)CC(=O)C(O)=O)[CH](O)[CH](O)[CH](O)C
    O; CC(=O)NC(C(CC(=O)C(=O)O)O)C(C(C(CO)O)
    O)O; CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)
    [C@@H](O)[C@H](O)[C@H](O)CO    		 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid;
    N-acetylneuraminic acid, ketone form
    36023 SI4 1 C27 H38 Cu N6 O2 S InChI=1S/C27H38N6O2S.Cu/c
    34-25(11-2-1-10-24-26-23(
    20-36-24)31-27(35)32-26)3
    0-16-7-17-33(18-12-21-8-3
    -5-14-28-21)19-13-22-9-4-
    6-15-29-22;/h3-6,8-9,14-1
    5,23-24,26H,1-2,7,10-13,1
    6-20H2,(H,30,34)(H2,31,32
    ,35);/t23-,24-,26-;/m0./s
    1;
    NPWCVTSEWPDIKA-PEOCGFDUSA-N    		 [Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H
    ]12)NCCCN(CCc3ccccn3)CCc4ccccn4; C1C[N]2
    (CCC3=CC=CC=[N]3[Cu]2[N]4=C1C=CC=C4)CCCN
    C(=O)CCCCC5C6C(CS5)NC(=O)N6; C1C[N]2(CCC
    3=CC=CC=[N]3[Cu]2[N]4=C1C=CC=C4)CCCNC(=O
    )CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6; [C
    u].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCC
    CN(CCc3ccccn3)CCc4ccccn4    		 [CuII(biot-pr-dpea)]2+
    36024 SI5
    CHEMBL3422238
    ZINC000146161986    		 5 C17 H18 F2 N4 O S InChI=1S/C17H18F2N4OS/c1-
    23-7-10(6-21-23)15-4-11-8
    -25-16(20)22-17(11,9-24-1
    5)13-3-2-12(18)5-14(13)19
    /h2-3,5-7,11,15H,4,8-9H2,
    1H3,(H2,20,22)/t11-,15+,1
    7-/m0/s1;
    JYDYMWJEZLKIBS-CXMBCZLWSA-N    		 Cn1cc(cn1)[C@H]2C[C@H]3CSC(=N[C@]3(CO2)c
    4ccc(cc4F)F)N; Cn1cc(cn1)[CH]2C[CH]3CSC(
    =N[C]3(CO2)c4ccc(F)cc4F)N; Cn1cc(cn1)C2C
    C3CSC(=NC3(CO2)c4ccc(cc4F)F)N; Fc1ccc(c(
    F)c1)C42N=C(SCC4CC(OC2)c3cn(nc3)C)N; Cn1
    cc(cn1)[C@H]2C[C@H]3CSC(=N[C@]3(CO2)c4cc
    c(F)cc4F)N    		 (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
    36025 SI6
    CHEMBL3422239
    ZINC000230498999    		 4 C16 H16 F2 N4 O S InChI=1S/C16H16F2N4OS/c17
    -11-1-2-12(13(18)4-11)16-
    8-23-14(9-5-20-21-6-9)3-1
    0(16)7-24-15(19)22-16/h1-
    2,4-6,10,14H,3,7-8H2,(H2,
    19,22)(H,20,21)/t10-,14+,
    16-/m0/s1;
    KLYAOLDBWRAAEM-JJMVLAAESA-N    		 c1cc(c(cc1F)F)[C@]23CO[C@H](C[C@H]2CSC(=
    N3)N)c4c[nH]nc4; Fc1ccc(c(F)c1)C42N=C(SC
    C4CC(OC2)c3cnnc3)N; NC1=N[C]2(CO[CH](C[C
    H]2CS1)c3c[nH]nc3)c4ccc(F)cc4F; c1cc(c(c
    c1F)F)C23COC(CC2CSC(=N3)N)c4c[nH]nc4; NC
    1=N[C@]2(CO[C@H](C[C@H]2CS1)c3c[nH]nc3)c
    4ccc(F)cc4F    		 (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
    36026 SI7 1 C26 H36 Cu N6 O3 S InChI=1S/C26H36N6O2S.Cu.H
    2O/c33-24(10-2-1-9-23-25-
    22(19-35-23)30-26(34)31-2
    5)29-15-18-32(16-11-20-7-
    3-5-13-27-20)17-12-21-8-4
    -6-14-28-21;;/h3-8,13-14,
    22-23,25H,1-2,9-12,15-19H
    2,(H,29,33)(H2,30,31,34);
    ;1H2/q;+1;/p-1/t22-,23-,2
    5-;;/m0../s1;
    VJQJBNZBGSOUKA-HRKQCRCBSA-M    		 O.[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12
    )NCCN(CCc3ccccn3)CCc4ccccn4; C1C[N]2(CCC
    3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)[O])CCN
    C(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6
    ; C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=
    CC=C4)[O])CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6
    ; [Cu]23(n1c(cccc1)CCN2(CCc4n3cccc4)CCNC
    (CCCCC6C5NC(NC5CS6)=O)=O)O; O.[Cu].O=C(C
    CCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(C
    Cc3ccccn3)CCc4ccccn4    		 [N-(2-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](hydroxy)copper
    36027 SI8 1 C26 H37 Cu N6 O4 S InChI=1S/C26H36N6O2S.Cu.H
    2O2/c33-24(10-2-1-9-23-25
    -22(19-35-23)30-26(34)31-
    25)29-15-18-32(16-11-20-7
    -3-5-13-27-20)17-12-21-8-
    4-6-14-28-21;;1-2/h3-8,13
    -14,22-23,25H,1-2,9-12,15
    -19H2,(H,29,33)(H2,30,31,
    34);;1-2H/q;+1;/p-1/t22-,
    23-,25-;;/m0../s1;
    NDFWSJWUZXXNEK-HRKQCRCBSA-M    		 C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC
    =C4)OO)CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6; [
    Cu]23(n1c(cccc1)CCN2(CCc4n3cccc4)CCNC(CC
    CCC6C5NC(NC5CS6)=O)=O)OO; C1C[N]2(CCC3=C
    C=CC=[N]3[Cu]2([N]4=C1C=CC=C4)OO)CCNC(=O
    )CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6; OO
    [Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H
    ]12)NCCN(CCc3ccccn3)CCc4ccccn4; OO[Cu].O
    =C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(CC
    c3ccccn3)CCc4ccccn4    		 [N-(2-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](hydrogen peroxido-kappaO)copper
    36028 SI9 1 C28 H40 Cu N6 O2 S InChI=1S/C28H40N6O2S.Cu/c
    35-26(12-2-1-11-25-27-24(
    21-37-25)32-28(36)33-27)3
    1-17-7-8-18-34(19-13-22-9
    -3-5-15-29-22)20-14-23-10
    -4-6-16-30-23;/h3-6,9-10,
    15-16,24-25,27H,1-2,7-8,1
    1-14,17-21H2,(H,31,35)(H2
    ,32,33,36);/t24-,25-,27-;
    /m0./s1;
    QOBKFHSZBSMICN-PBQYMGKRSA-N    		 C1C[N]2(CCC3=CC=CC=[N]3[Cu]2[N]4=CC=CC=C
    41)CCCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6; [Cu
    ].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCC
    CN(CCc3ccccn3)CCc4ccccn4; C1C[N]2(CCC3=C
    C=CC=[N]3[Cu]2[N]4=CC=CC=C41)CCCCNC(=O)C
    CCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6; [Cu]
    .O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)
    NCCCCN(CCc3ccccn3)CCc4ccccn4    		 [CuII(biot-bu-dpea)]2+
    36029 SIA
    CHEMBL1234621
    DB03721
    ZINC000004081651    		 1404 C11 H19 N O9 InChI=1S/C11H19NO9/c1-4(1
    4)12-7-5(15)2-11(20,10(18
    )19)21-9(7)8(17)6(16)3-13
    /h5-9,13,15-17,20H,2-3H2,
    1H3,(H,12,14)(H,18,19)/t5
    -,6+,7+,8+,9+,11+/m0/s1;
    SQVRNKJHWKZAKO-YRMXFSIDSA-N    		 CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)
    [CH](O)CO)C(O)=O; CC(=O)NC1C(CC(OC1C(C(C
    O)O)O)(C(=O)O)O)O; CC(=O)N[C@@H]1[C@H](C
    [C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)
    O)O)O; O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)
    C)C(O)C1; CC(=O)N[C@@H]1[C@@H](O)C[C@@](
    O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O    		 N-acetyl-alpha-neuraminic acid;
    N-acetylneuraminic acid;
    sialic acid;
    alpha-sialic acid;
    O-SIALIC ACID
    36030 SIB
    CHEMBL559715    		 3 C14 H19 N5 O6 S InChI=1S/C14H19N5O6S/c15-
    6(14(23)24)1-2-26-3-7-9(2
    0)10(21)13(25-7)19-5-18-8
    -11(19)16-4-17-12(8)22/h4
    -7,9-10,13,20-21H,1-3,15H
    2,(H,23,24)(H,16,17,22)/t
    6-,7+,9+,10+,13+/m0/s1;
    VNPWVMVYUSNFAW-WFMPWKQPSA-N    		 N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1
    O)n2cnc3C(=O)NC=Nc23)C(O)=O; O=C(O)C(N)C
    CSCC3OC(n2cnc1c2N=CNC1=O)C(O)C3O; c1nc2c
    (n1[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@
    H](C(=O)O)N)O)O)N=CNC2=O; c1nc2c(n1C3C(C
    (C(O3)CSCCC(C(=O)O)N)O)O)N=CNC2=O; N[CH]
    (CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O
    )NC=Nc23)C(O)=O    		 (2S)-2-AMINO-4-({[(2S,3S,4R,5R)-3,4-DIHYDROXY-5-(6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)TETRAHYDROFURAN-2-YL]METHYL}THIO)BUTANOIC ACID
    36031 SIC
    ZINC000058649622    		 0 C7 H10 N2 O4 S InChI=1S/C7H10N2O4S/c8-3-
    1-5(10)9(6(3)11)4(2-14)7(
    12)13/h3-4,14H,1-2,8H2,(H
    ,12,13)/t3-,4-/m0/s1;
    SZTCYLPUUUGCPP-IMJSIDKUSA-N    		 C1[C@@H](C(=O)N(C1=O)[C@@H](CS)C(=O)O)N;
    C1C(C(=O)N(C1=O)C(CS)C(=O)O)N; O=C1N(C(
    =O)CC1N)C(C(=O)O)CS; N[CH]1CC(=O)N([CH](
    CS)C(O)=O)C1=O; N[C@H]1CC(=O)N([C@@H](CS
    )C(O)=O)C1=O    		 (2R)-2-[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]-3-sulfanylpropanoic acid
    36032 SID
    ZINC000036464140    		 1 C14 H23 N O9 S InChI=1S/C14H23NO9S/c1-6(
    16)15-10-8(18)4-14(23-3,1
    3(21)22)24-12(10)11(20)9(
    19)5-25-7(2)17/h8-12,18-2
    0H,4-5H2,1-3H3,(H,15,16)(
    H,21,22)/t8-,9+,10+,11+,1
    2+,14+/m0/s1;
    QHXQSHGOUBTADZ-KXEMTNKZSA-N    		 CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH]
    (O)[CH](O)CSC(C)=O)C(O)=O; CO[C@@]1(C[C@
    H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C
    @H](O)CSC(C)=O)C(O)=O; CC(=O)N[C@@H]1[C@
    H](C[C@@](O[C@H]1[C@@H]([C@@H](CSC(=O)C)
    O)O)(C(=O)O)OC)O; CC(=O)NC1C(CC(OC1C(C(C
    SC(=O)C)O)O)(C(=O)O)OC)O; O=C(SCC(O)C(O)
    C1OC(OC)(C(=O)O)CC(O)C1NC(=O)C)C    		 methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
    methyl 9-S-acetyl-5-(acetylamino)-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
    5-N-acetyl-9-S-acetyl-9-thioneuraminic acid methyl glycoside;
    methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulosidonic acid;
    methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-D-galacto-non-2-ulosidonic acid;
    methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-galacto-non-2-ulosidonic acid
    36033 SIE
    CHEMBL1235943
    ZINC000058649624    		 1 C24 H33 N3 O6 S2 InChI=1S/C24H33N3O6S2/c1-
    2-3-4-5-6-7-8-9-16-27-23(
    19-10-13-21(14-11-19)32-3
    4(25,28)29)17-20-12-15-22
    (18-24(20)27)33-35(26,30)
    31/h10-15,17-18H,2-9,16H2
    ,1H3,(H2,25,28,29)(H2,26,
    30,31);
    MXTDPQJZUVFANV-UHFFFAOYSA-N    		 CCCCCCCCCCn1c2cc(O[S](N)(=O)=O)ccc2cc1c3
    ccc(O[S](N)(=O)=O)cc3; CCCCCCCCCCn1c2cc(
    ccc2cc1c3ccc(cc3)OS(=O)(=O)N)OS(=O)(=O)N
    ; O=S(=O)(Oc1ccc(cc1)c3cc2ccc(OS(=O)(=O)
    N)cc2n3CCCCCCCCCC)N    		 SULFAMIC ACID 1-DECYL-2-(4-SULFAMOYLOXYPHENYL)-1H-INDOL-6-YL ESTER
    36034 SIF
    DB03452    		 2 C7 H14 O4 Si InChI=1S/C7H14O4Si/c1-12(
    2,3)5(7(10)11)4-6(8)9/h5H
    ,4H2,1-3H3,(H,8,9)(H,10,1
    1);
    RTXZCZFAAYFFKF-UHFFFAOYSA-N    		 C[Si](C)(C)[C@H](CC(O)=O)C(O)=O; C[Si](C
    )(C)C(CC(=O)O)C(=O)O; C[Si](C)(C)[CH](CC
    (O)=O)C(O)=O; O=C(O)C(CC(=O)O)[Si](C)(C)
    C    		 3-TRIMETHYLSILYLSUCCINIC ACID
    36035 SIG
    ZINC000033821517    		 2 C30 H42 O5 InChI=1S/C30H42O5/c1-10-1
    8(2)13-11-12-14-19(3)21(5
    )22(6)20(4)15-16-24-23(7)
    28(31)27-25(33-8)17-26(34
    -9)29(32)30(27)35-24/h10-
    14,17,19-22,32H,15-16H2,1
    -9H3/b13-11+,14-12+,18-10
    +/t19-,20+,21-,22+/m0/s1;
    UDPIGEIYWVCFED-RBWCRZADSA-N    		 C\C=C(/C)\C=C\C=C[C@H](C)[C@H](C)[C@H](C
    )[C@H](C)CCC1=C(C(=O)c2c(cc(c(c2O1)O)OC)
    OC)C; COc1cc(OC)c2C(=O)C(=C(CC[C@@H](C)[
    C@@H](C)[C@@H](C)[C@@H](C)\C=C\C=C\C(C)=
    C\C)Oc2c1O)C; COc1cc(OC)c2C(=O)C(=C(CC[C
    H](C)[CH](C)[CH](C)[CH](C)C=CC=CC(C)=CC)
    Oc2c1O)C; CC=C(C)C=CC=CC(C)C(C)C(C)C(C)C
    CC1=C(C(=O)c2c(cc(c(c2O1)O)OC)OC)C; O=C1
    c2c(OC(=C1C)CCC(C)C(C)C(C)C(\C=C\C=C\C(=
    C\C)C)C)c(O)c(OC)cc2OC    		 STIGMATELLIN
    36036 SIH
    DB08547
    ZINC000013512622    		 2 C25 H34 O6 InChI=1S/C25H34O6/c1-14(2
    6)18-6-7-19-17-5-4-15-12-
    16(27)10-11-24(15,2)23(17
    )20(13-25(18,19)3)31-22(3
    0)9-8-21(28)29/h12,17-20,
    23H,4-11,13H2,1-3H3,(H,28
    ,29)/t17-,18+,19-,20+,23+
    ,24-,25+/m0/s1;
    JBBNFGYRYNBDIH-DBGGZKJISA-N    		 CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)
    OC(=O)CCC(=O)O)C; CC(=O)[C@H]1CC[C@@H]2[
    C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C
    @]34C)OC(=O)CCC(=O)O)C; CC(=O)[CH]1CC[CH
    ]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](C[C
    ]12C)OC(=O)CCC(O)=O; CC(=O)[C@H]1CC[C@H]
    2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H
    ](C[C@]12C)OC(=O)CCC(O)=O; O=C(O)CCC(=O)
    OC3CC4(C(C2C3C1(C(=CC(=O)CC1)CC2)C)CCC4C
    (=O)C)C    		 PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE
    36037 SII
    CHEMBL495087
    ZINC000039470958    		 1 C28 H34 F N5 O2 InChI=1S/C28H34FN5O2/c1-2
    0(35)30-24-12-10-21(11-13
    -24)19-33-16-14-28(15-17-
    33)26(31-23-7-3-2-4-8-23)
    32-27(36)34(28)25-9-5-6-2
    2(29)18-25/h5-6,9-13,18,2
    3H,2-4,7-8,14-17,19H2,1H3
    ,(H,30,35)(H,31,32,36);
    VXIOVOURIXSOTD-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)CN2CCC3(CC2)C(=NC(=O)N3
    c4cccc(c4)F)NC5CCCCC5; Fc5cccc(N2C(=O)N=
    C(NC1CCCCC1)C23CCN(CC3)Cc4ccc(NC(=O)C)cc
    4)c5; CC(=O)Nc1ccc(CN2CCC3(CC2)N(C(=O)N=
    C3NC4CCCCC4)c5cccc(F)c5)cc1    		 N-(4-{[4-(cyclohexylamino)-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]dec-3-en-8-yl]methyl}phenyl)acetamide
    36038 SIJ
    CHEMBL2420909
    ZINC000095920627    		 1 C14 H20 N6 InChI=1S/C14H20N6/c1-2-6-
    19-14(3-1)4-7-20(8-5-14)1
    3-11-12(16-9-15-11)17-10-
    18-13/h9-10,19H,1-8H2,(H,
    15,16,17,18);
    SLPPJSSITOXUMX-UHFFFAOYSA-N    		 n4c1c(ncnc1N3CCC2(NCCCC2)CC3)nc4; C1CCC2
    (CCN(CC2)c3ncnc4[nH]cnc34)NC1; c1[nH]c2c
    (n1)c(ncn2)N3CCC4(CCCCN4)CC3    		 6-(1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE
    36039 SIK 4 C48 H56 Fe N12 O12 S4 InChI=1S/C48H56N12O12S4.F
    e/c61-41(7-3-1-5-39-43-35
    (21-73-39)57-47(65)59-43)
    55-37(23-75(67,68)69)45(6
    3)49-19-29-31-13-9-25(51-
    31)17-27-11-15-33(53-27)3
    0(34-16-12-28(54-34)18-26
    -10-14-32(29)52-26)20-50-
    46(64)38(24-76(70,71)72)5
    6-42(62)8-4-2-6-40-44-36(
    22-74-40)58-48(66)60-44;/
    h9-18,35-40,43-44H,1-8,19
    -24H2,(H,49,63)(H,50,64)(
    H,55,61)(H,56,62)(H2,57,5
    9,65)(H2,58,60,66)(H,67,6
    8,69)(H,70,71,72);/q-4;+4
    /b25-17-,26-18-,27-17-,28
    -18-,31-29-,32-29-,33-30-
    ,34-30-;/t35-,36-,37-,38-
    ,39-,40-,43-,44-;/m0./s1;
    SHOKMELSWGAVRS-NASSDBTJSA-N    		 c1cc2n3c1C=C4C=CC5=C(C6=CC=C7[N]6=[Fe]3(
    N45)N8C(=C7)C=CC8=C2CNC(=O)C(CS(=O)(=O)O
    )NC(=O)CCCCC9C1C(CS9)NC(=O)N1)CNC(=O)C(C
    S(=O)(=O)O)NC(=O)CCCCC1C2C(CS1)NC(=O)N2;
    O[S](=O)(=O)C[CH](NC(=O)CCCC[CH]1SC[CH]
    2NC(=O)N[CH]12)C(=O)NCC3=C4C=CC5=Cc6ccc7
    n6[Fe]([N]45)[N]8C(=Cc9nc3cc9)C=CC8=C7CN
    C(=O)[CH](C[S](O)(=O)=O)NC(=O)CCCC[CH]%1
    0SC[CH]%11NC(=O)N[CH]%10%11; O[S](=O)(=O
    )C[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)
    N[C@H]12)C(=O)NCC3=C4C=CC5=Cc6ccc7n6[Fe]
    ([N@@]45)[N@@]8C(=Cc9nc3cc9)C=CC8=C7CNC(
    =O)[C@H](C[S](O)(=O)=O)NC(=O)CCCC[C@@H]%
    10SC[C@@H]%11NC(=O)N[C@H]%10%11; c1cc2n3
    c1C=C4C=CC5=C(C6=CC=C7[N]6=[Fe]3(N45)N8C
    (=C7)C=CC8=C2CNC(=O)[C@H](CS(=O)(=O)O)NC
    (=O)CCCC[C@H]9[C@@H]1[C@H](CS9)NC(=O)N1)
    CNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCC[C@H]
    1[C@@H]2[C@H](CS1)NC(=O)N2    		 Bis-biotinylated Iron-porphyrin
    36040 SIL
    DB08548
    ZINC000033821518    		 2 C12 H23 O5 P InChI=1S/C12H23O5P/c1-4-5
    -6-7-8-18(13,14)16-10-11-
    9-15-12(2,3)17-11/h4,11H,
    1,5-10H2,2-3H3,(H,13,14)/
    t11-/m1/s1;
    BUTLRPVAJSANIT-LLVKDONJSA-N    		 CC1(C)OC[CH](CO[P](O)(=O)CCCCC=C)O1; O=P
    (OCC1OC(OC1)(C)C)(O)CCCC\C=C; CC1(OCC(O1
    )COP(=O)(CCCCC=C)O)C; CC1(C)OC[C@H](CO[P
    @@](O)(=O)CCCCC=C)O1; CC1(OC[C@@H](O1)CO
    [P@](=O)(CCCCC=C)O)C    		 [(4S)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HEX-5-ENYLPHOSPHONATE;
    O-[(S)-1,2-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL PHOSPHONATE;
    O-[(S)-IPG] 6-HEXENYL PHOSPHONATE
    36041 SIM
    CHEMBL1201391
    DB14714
    ZINC000003833877    		 12 C25 H40 O6 InChI=1S/C25H40O6/c1-6-25
    (4,5)24(30)31-21-12-15(2)
    11-17-8-7-16(3)20(23(17)2
    1)10-9-18(26)13-19(27)14-
    22(28)29/h7-8,11,15-16,18
    -21,23,26-27H,6,9-10,12-1
    4H2,1-5H3,(H,28,29)/t15-,
    16-,18+,19+,20-,21-,23-/m
    0/s1;
    XWLXKKNPFMNSFA-HGQWONQESA-N    		 CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C
    @H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O
    )[C@@H]12; CCC(C)(C)C(=O)O[C@H]1C[C@H](C
    =C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@
    H](CC(=O)O)O)O)C; CCC(C)(C)C(=O)O[CH]1C[
    CH](C)C=C2C=C[CH](C)[CH](CC[CH](O)C[CH](
    O)CC(O)=O)[CH]12; O=C(O)CC(O)CC(O)CCC2C(
    C=CC1=CC(CC(OC(=O)C(C)(C)CC)C12)C)C; CCC
    (C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC
    (CC(=O)O)O)O)C    		 Simvastatin acid;
    DIMETHYL-COMPACTIN
    36042 SIN
    CHEMBL576
    DB00139
    ZINC000000895030    		 9 C4 H6 O4 InChI=1S/C4H6O4/c5-3(6)1-
    2-4(7)8/h1-2H2,(H,5,6)(H,
    7,8);
    KDYFGRWQOYBRFD-UHFFFAOYSA-N    		 OC(=O)CCC(O)=O; C(CC(=O)O)C(=O)O; O=C(O)
    CCC(=O)O    		 SUCCINIC ACID
    36043 SIO
    ZINC000058655600    		 6 C16 H25 N O11 InChI=1S/C16H25NO11/c1-7(
    18)17-12-11(27-9(3)20)5-1
    6(25-4,15(23)24)28-14(12)
    13(22)10(21)6-26-8(2)19/h
    10-14,21-22H,5-6H2,1-4H3,
    (H,17,18)(H,23,24)/t10-,1
    1+,12-,13-,14-,16-/m1/s1;
    PJCATKAGSUTUJA-NVWMEEMDSA-N    		 CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)O)(C(=O)
    O)OC)OC(=O)C; CC(=O)N[C@@H]1[C@H](C[C@@]
    (O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O
    )O)OC)OC(=O)C; CO[C]1(C[CH](OC(C)=O)[CH]
    (NC(C)=O)[CH](O1)[CH](O)[CH](O)COC(C)=O)
    C(O)=O; CO[C@@]1(C[C@H](OC(C)=O)[C@@H](N
    C(C)=O)[C@@H](O1)[C@H](O)[C@H](O)COC(C)=
    O)C(O)=O; O=C(OCC(O)C(O)C1OC(OC)(C(=O)O)
    CC(OC(=O)C)C1NC(=O)C)C    		 methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
    methyl 4,9-di-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
    methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid;
    methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosidonic acid;
    methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-galacto-non-2-ulosidonic acid
    36044 SIP
    CHEMBL267930
    DB17056
    ZINC000000643233    		 1 C23 H26 F N3 O2 InChI=1S/C23H26FN3O2/c24-
    19-10-8-18(9-11-19)21(28)
    7-4-14-26-15-12-23(13-16-
    26)22(29)25-17-27(23)20-5
    -2-1-3-6-20/h1-3,5-6,8-11
    H,4,7,12-17H2,(H,25,29);
    DKGZKTPJOSAWFA-UHFFFAOYSA-N    		 Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CNC3=O)c
    4ccccc4; c1ccc(cc1)N2CNC(=O)C23CCN(CC3)C
    CCC(=O)c4ccc(cc4)F    		 8-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;
    Spiperone
    36045 SIQ 1 C22 H25 F2 N7 O3 InChI=1S/C22H25F2N7O3/c1-
    33-22(32)31-10-14-6-15(31
    )9-30(14)18-5-12(4-17(28-
    18)29-8-11-2-13(29)3-11)1
    6-7-26-19(25)20(27-16)34-
    21(23)24/h4-5,7,11,13-15,
    21H,2-3,6,8-10H2,1H3,(H2,
    25,26)/t11-,13+,14-,15-/m
    0/s1;
    APYQWPISTZCVOT-ATGSNQNLSA-N    		 COC(=O)N1C[CH]2C[CH]1CN2c3cc(cc(n3)N4CC5
    CC4C5)c6cnc(N)c(OC(F)F)n6; FC(F)Oc1nc(cn
    c1N)c1cc(nc(c1)N1CC2CC1C2)N1CC2CC1CN2C(=
    O)OC; COC(=O)N1CC2CC1CN2c3cc(cc(n3)N4CC5
    CC4C5)c6cnc(c(n6)OC(F)F)N; COC(=O)N1C[C@
    @H]2C[C@H]1CN2c3cc(cc(n3)N4CC5CC4C5)c6cn
    c(N)c(OC(F)F)n6; COC(=O)N1C[C@@H]2C[C@H]
    1CN2c3cc(cc(n3)N4CC5CC4C5)c6cnc(c(n6)OC(
    F)F)N    		 methyl (1S,4S)-5-{(4P)-4-[5-amino-6-(difluoromethoxy)pyrazin-2-yl]-6-[(1R,4R)-2-azabicyclo[2.1.1]hexan-2-yl]pyridin-2-yl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
    36046 SIR 5 C42 H44 Co N4 O16 InChI=1S/C42H46N4O16.Co/c
    1-41(17-39(59)60)23(5-9-3
    5(51)52)29-14-27-21(11-37
    (55)56)19(3-7-33(47)48)25
    (43-27)13-26-20(4-8-34(49
    )50)22(12-38(57)58)28(44-
    26)15-31-42(2,18-40(61)62
    )24(6-10-36(53)54)30(46-3
    1)16-32(41)45-29;/h13-16,
    23-24H,3-12,17-18H2,1-2H3
    ,(H10,43,44,45,46,47,48,4
    9,50,51,52,53,54,55,56,57
    ,58,59,60,61,62);/q;+6/p-
    2/t23-,24-,41+,42+;/m1./s
    1;
    OLKORPGWPQXDAV-QIISWYHFSA-L    		 C[C]1(CC(O)=O)[CH](CCC(O)=O)C2=[N+]3C1=C
    C4=[N+]5C(=Cc6n7c(C=C8[N](C(=C2)C(=C8CCC
    (O)=O)CC(O)=O)[Co++]357)c(CCC(O)=O)c6CC(
    O)=O)[C](C)(CC(O)=O)[CH]4CCC(O)=O; CC1(c
    2cc3c(c(c4n3[Co+2]56[n+]2c(cc7[n+]5c(cc8
    n6c(c4)c(c8CC(=O)O)CCC(=O)O)C(C7(C)CC(=O
    )O)CCC(=O)O)C1CCC(=O)O)CCC(=O)O)CC(=O)O)
    CC(=O)O; C[C@]1(c2cc3c(c(c4n3[Co+2]56[n+
    ]2c(cc7[n+]5c(cc8n6c(c4)c(c8CC(=O)O)CCC(
    =O)O)[C@H]([C@]7(C)CC(=O)O)CCC(=O)O)[C@H
    ]1CCC(=O)O)CCC(=O)O)CC(=O)O)CC(=O)O; O=C
    (O)CC1=C(CCC(=O)O)c2cc3c(CCC(=O)O)c(CC(=
    O)O)c4cc5[n+]6c(cc7[n+]8=C(C=C1n2[Co+2]6
    8n43)C(CCC(=O)O)C7(C)CC(=O)O)C(CCC(=O)O)
    C5(C)CC(=O)O; C[C@]1(CC(O)=O)[C@H](CCC(O
    )=O)C2=[N@@+]3C1=CC4=[N@@+]5C(=Cc6n7c(C=
    C8[N@](C(=C2)C(=C8CCC(O)=O)CC(O)=O)[Co@@
    ++]357)c(CCC(O)=O)c6CC(O)=O)[C@@](C)(CC(
    O)=O)[C@@H]4CCC(O)=O    		 COBALT SIROHYDROCHLORIN
    36047 SIS
    CHEMBL221886
    DB12604
    ZINC000056870809    		 22 C19 H37 N5 O7 InChI=1S/C19H37N5O7/c1-19
    (27)7-28-18(13(26)16(19)2
    4-2)31-15-11(23)5-10(22)1
    4(12(15)25)30-17-9(21)4-3
    -8(6-20)29-17/h3,9-18,24-
    27H,4-7,20-23H2,1-2H3/t9-
    ,10+,11-,12+,13-,14-,15+,
    16-,17-,18-,19+/m1/s1;
    URWAJWIAIPFPJE-YFMIWBNJSA-N    		 C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H
    ]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3
    [C@@H](CC=C(O3)CN)N)N)N)O; CC1(COC(C(C1N
    C)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)
    O; CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O
    [C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(
    =CC[C@H]3N)CN)[C@@H]2O; O(C2C(O)C(OC1OC(
    =CCC1N)CN)C(N)CC2N)C3OCC(O)(C(NC)C3O)C;
    CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH]
    (N)C[CH](N)[CH](O[CH]3OC(=CC[CH]3N)CN)[C
    H]2O    		 (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside;
    Sisomicin
    36048 SIT
    CHEMBL5281037    		 3 C34 H54 O11 InChI=1S/C34H54O11/c1-9-3
    3(5,6)43-16-24-28(38)29(3
    9)30(40)32(44-24)45-31-26
    -22(17(2)14-42-19(4)35)12
    -25(36)34(26,7)13-23-20(1
    5-41-8)10-11-21(23)18(3)2
    7(31)37/h9,13,17-18,20-21
    ,24-25,27-32,36-40H,1,10-
    12,14-16H2,2-8H3/b23-13-/
    t17-,18-,20-,21+,24-,25+,
    27-,28-,29+,30-,31-,32-,3
    4+/m1/s1;
    IEYDDQSCFAJEQD-AHQPFIERSA-N    		 C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@
    H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([
    C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)O)O)
    [C@H](C)COC(=O)C)O)C)COC; CC1C2CCC(C2=CC
    3(C(CC(=C3C(C1O)OC4C(C(C(C(O4)COC(C)(C)C
    =C)O)O)O)C(C)COC(=O)C)O)C)COC; COC[CH]1C
    C[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](COC
    (C)(C)C=C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH
    ](O)[C]4(C)C=C12)[CH](C)COC(C)=O; COC[C@
    H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O[C@
    H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)
    [C@H]3O)C4=C(C[C@H](O)[C@]4(C)\C=C1\2)[C
    @H](C)COC(C)=O    		 De-acetylated Fusicoccin;
    [(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(2-methylbut-3-en-2-yloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,9-bis(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl] ethanoate
    36049 SIU
    CHEMBL5284304    		 1 C23 H27 N O3 InChI=1S/C23H27NO3/c1-15-
    7-10-19(11-8-15)22(16(2)2
    3(26)27)24-21(25)14-17-9-
    12-18-5-3-4-6-20(18)13-17
    /h7-13,16,22H,3-6,14H2,1-
    2H3,(H,24,25)(H,26,27)/t1
    6-,22+/m1/s1;
    HBAMGJXBHJDNHV-ZHRRBRCNSA-N    		 Cc1ccc(cc1)[C@H]([C@@H](C)C(=O)O)NC(=O)C
    c2ccc3c(c2)CCCC3; C[C@H]([C@H](NC(=O)Cc1
    ccc2CCCCc2c1)c3ccc(C)cc3)C(O)=O; C[CH]([
    CH](NC(=O)Cc1ccc2CCCCc2c1)c3ccc(C)cc3)C(
    O)=O; Cc1ccc(cc1)C(C(C)C(=O)O)NC(=O)Cc2c
    cc3c(c2)CCCC3    		 (2R,3S)-2-methyl-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid
    36050 SIV 1 C6 H8 O7 InChI=1S/C6H8O7/c7-2-1-12
    -6(11)3(2)13-4(8)5(6,9)10
    /h2-3,7,9-11H,1H2/t2-,3+,
    6-/m0/s1;
    QPPOKIPSRPKDEM-VPGXFDHMSA-N    		 OC1COC2(O)C1OC(=O)C2(O)O; C1[C@@H]([C@@H
    ]2[C@](O1)(C(C(=O)O2)(O)O)O)O; C1C(C2C(O
    1)(C(C(=O)O2)(O)O)O)O; O[CH]1CO[C]2(O)[C
    H]1OC(=O)C2(O)O; O[C@H]1CO[C@@]2(O)[C@@H
    ]1OC(=O)C2(O)O    		 (3aS,6S,6aR)-3,3,3a,6-tetrahydroxytetrahydrofuro[3,2-b]furan-2(3H)-one (non-preferred name)
    36051 SIW 26 O40 Si W12 InChI=1S/O4Si.12H2O.24O.1
    2W/c1-5(2,3)4;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;/h;12*1H2;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;/q;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;12*+1
    /p-12;
    LFGROBKNYNLKMF-UHFFFAOYSA-B    		 [O][W]1234O[W]567(O18[Si]91O%10%11[W]%12
    %13(O2)(O[W]%102(O5)(O[W]%115(O%12)(O[W]
    %10%11%12(O99[W](O%10)(O3)(O%13)(O[W]93(
    O%11)(O[W]8(O4)(O6)(O[W]46(O3)(O11[W](O4
    )(O7)(O2)(O[W]1(O6)(O5)(O%12)[O])[O])[O]
    )[O])[O])[O])[O])[O])[O])[O])[O]; O.O.O.
    O.O.O.O.O.O.O.O.O.O1[W]234O[W]567O[W]89%
    10O[W]1%11%12O[W]%13%14(O8)O[W]%15%16%17
    O[W]%18(O2)(O%11)O[W]%19%20(O[W]%21(O3)(
    O5)O[W]%22%23(O%19)O[W]%24(O6)(O9)O[W](O
    %13)(O%15)(O%22)[O]%23%24[Si]([O]47%21)(
    [O]%10%12%14)[O]%16%18%20)O%17    		 Keggin (STA)
    36052 SIX
    CHEMBL4070290    		 1 C26 H29 F N4 O4 InChI=1S/C26H29FN4O4/c27-
    23-3-1-18(9-19(23)10-26(3
    2)29-8-5-17-12-30-31-13-1
    7)22-6-7-28-14-20(22)15-3
    3-21-2-4-24-25(11-21)35-1
    6-34-24/h1-4,9,11-13,20,2
    2,28H,5-8,10,14-16H2,(H,2
    9,32)(H,30,31)/t20-,22-/m
    0/s1;
    UWGQNVKEQMCXMS-UNMCSNQZSA-N    		 Fc1ccc(cc1CC(=O)NCCc2c[nH]nc2)[CH]3CCNC[
    CH]3COc4ccc5OCOc5c4; O=C(NCCc1cnnc1)Cc5c
    c(C2CCNCC2COc3ccc4c(c3)OCO4)ccc5F; c1cc(
    c(cc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)
    CC(=O)NCCc5c[nH]nc5)F; Fc1ccc(cc1CC(=O)N
    CCc2c[nH]nc2)[C@@H]3CCNC[C@H]3COc4ccc5OC
    Oc5c4; c1cc(c(cc1C2CCNCC2COc3ccc4c(c3)OC
    O4)CC(=O)NCCc5c[nH]nc5)F    		 2-{5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluorophenyl}-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
    36053 SIY 1 C32 H52 O9 InChI=1S/C32H52O9/c1-9-31
    (5,6)39-15-22-26(35)27(36
    )28(37)30(40-22)41-29-24-
    20(16(2)3)12-23(33)32(24,
    7)13-21-18(14-38-8)10-11-
    19(21)17(4)25(29)34/h9,13
    ,16-19,22-23,25-30,33-37H
    ,1,10-12,14-15H2,2-8H3/b2
    1-13-/t17-,18-,19+,22-,23
    +,25-,26-,27+,28-,29-,30-
    ,32+/m1/s1;
    FEQSXXYJWMCXJX-FMYGVZKHSA-N    		 C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@
    H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([
    C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)O)O)
    C(C)C)O)C)COC; CC1C2CCC(C2=CC3(C(CC(=C3C
    (C1O)OC4C(C(C(C(O4)COC(C)(C)C=C)O)O)O)C(
    C)C)O)C)COC; COC[C@H]1CC[C@H]\2[C@@H](C)
    [C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=
    C)[C@@H](O)[C@H](O)[C@H]3O)C4=C(C[C@H](O
    )[C@]4(C)\C=C1\2)C(C)C; COC[CH]1CC[CH]2[
    CH](C)[CH](O)[CH](O[CH]3O[CH](COC(C)(C)C
    =C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH](O)[C]
    4(C)C=C12)C(C)C    		 (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-4,9-bis(oxidanyl)-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol
    36054 SIZ
    ZINC000584905674    		 1 C8 H13 F2 N O6 InChI=1S/C8H13F2NO6/c9-6(
    10)7(15)11-3-5(14)4(13)2(
    1-12)17-8(3)16/h2-6,8,12-
    14,16H,1H2,(H,11,15)/t2-,
    3-,4+,5-,8-/m1/s1;
    QWUDJWPZSGMAGG-UXDJRKLDSA-N    		 C(C1C(C(C(C(O1)O)NC(=O)C(F)F)O)O)O; C([C
    @@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)NC(
    =O)C(F)F)O)O)O; OC[CH]1O[CH](O)[CH](NC(=
    O)C(F)F)[CH](O)[CH]1O; OC[C@H]1O[C@@H](O
    )[C@H](NC(=O)C(F)F)[C@@H](O)[C@H]1O    		 2-deoxy-2-[(difluoroacetyl)amino]-beta-D-galactopyranose;
    N-DIFLUOROACETYL-D-GALACTOSAMINE;
    N-difluoroacetyl-beta-D-galactosamine;
    2-deoxy-2-[(difluoroacetyl)amino]-beta-D-galactose;
    2-deoxy-2-[(difluoroacetyl)amino]-D-galactose;
    2-deoxy-2-[(difluoroacetyl)amino]-galactose
    36055 SJ0 2 C23 H24 N6 O2 InChI=1S/C23H24N6O2/c1-28
    -6-4-15(13-28)14-31-21-12
    -25-18(11-24)9-20(21)17-5
    -7-29-19(8-17)10-22(27-29
    )26-23(30)16-2-3-16/h5,7-
    10,12,15-16H,2-4,6,13-14H
    2,1H3,(H,26,27,30)/t15-/m
    1/s1;
    GMHAIVQASIBHJM-OAHLLOKOSA-N    		 CN1CCC(C1)COc1cnc(C#N)cc1c1ccn2nc(cc2c1)
    NC(=O)C1CC1; CN1CCC(C1)COc2cnc(cc2c3ccn4
    c(c3)cc(n4)NC(=O)C5CC5)C#N; CN1CC[C@H](C
    1)COc2cnc(cc2c3ccn4c(c3)cc(n4)NC(=O)C5CC
    5)C#N; CN1CC[C@@H](COc2cnc(cc2c3ccn4nc(N
    C(=O)C5CC5)cc4c3)C#N)C1; CN1CC[CH](COc2c
    nc(cc2c3ccn4nc(NC(=O)C5CC5)cc4c3)C#N)C1    		 N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
    36056 SJ1
    ZINC000016051598    		 1 C17 H32 N6 O6 InChI=1S/C17H32N6O6/c1-10
    (2)9-29-17(28)23-13(8-25)
    15(27)21-11(3)14(26)22-12
    (7-24)5-4-6-20-16(18)19/h
    7,10-13,25H,4-6,8-9H2,1-3
    H3,(H,21,27)(H,22,26)(H,2
    3,28)(H4,18,19,20)/t11-,1
    2-,13+/m0/s1;
    SKCVKPRTPPHGAU-RWMBFGLXSA-N    		 CC(C)COC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=
    O)N[C@@H](CCCNC(N)=N)C=O; O=C(NC(C(=O)NC
    (C=O)CCCNC(=[N@H])N)C)C(NC(=O)OCC(C)C)CO
    ; [H]N=C(N)NCCCC(C=O)NC(=O)C(C)NC(=O)C(C
    O)NC(=O)OCC(C)C; [H]/N=C(\N)/NCCC[C@@H](
    C=O)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)
    OCC(C)C; CC(C)COC(=O)N[CH](CO)C(=O)N[CH]
    (C)C(=O)N[CH](CCCNC(N)=N)C=O    		 N-(ISOBUTOXYCARBONYL)-D-SERYL-N-((1S)-4-{[AMINO(IMINO)METHYL]AMINO}-1-FORMYLBUTYL)-L-ALANINAMIDE
    36057 SJ2 0 C9 H20 N4 O2 InChI=1S/C9H20N4O2/c1-7(1
    5)13(2)8(6-14)4-3-5-12-9(
    10)11/h8,14H,3-6H2,1-2H3,
    (H4,10,11,12)/t8-/m0/s1;
    FVJAWAIBRGBBJT-QMMMGPOBSA-N    		 CN([CH](CO)CCCNC(N)=N)C(C)=O; [H]/N=C(/N
    )\NCCC[C@@H](CO)N(C)C(=O)C; CC(=O)N(C)C(
    CCCNC(=N)N)CO; CN([C@H](CO)CCCNC(N)=N)C(
    C)=O    		 ~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide
    36058 SJ3
    ZINC000006036206    		 1 C5 H10 O3 InChI=1S/C5H10O3/c1-4(6)2
    -3-5(7)8/h4,6H,2-3H2,1H3,
    (H,7,8)/t4-/m1/s1;
    FMHKPLXYWVCLME-SCSAIBSYSA-N    		 C[CH](O)CCC(O)=O; C[C@@H](O)CCC(O)=O; C[
    C@H](CCC(=O)O)O; CC(CCC(=O)O)O; O=C(O)CC
    C(C)O    		 (4R)-4-hydroxypentanoic acid
    36059 SJ4 1 C30 H50 O9 InChI=1S/C30H50O9/c1-14(2
    )18-10-21(31)30(6)11-19-1
    6(12-35-7)8-9-17(19)15(3)
    23(32)27(22(18)30)38-28-2
    5(34)24(33)26-20(37-28)13
    -36-29(4,5)39-26/h14-17,1
    9-21,23-28,31-34H,8-13H2,
    1-7H3/t15-,16-,17+,19-,20
    -,21+,23-,24-,25-,26-,27-
    ,28-,30+/m1/s1;
    FCNSWQFLGXKIIS-QNUBNVCASA-N    		 C[C@@H]1[C@@H]2CC[C@@H]([C@H]2C[C@]3([C@
    H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([
    C@H]([C@H]5[C@H](O4)COC(O5)(C)C)O)O)C(C)
    C)O)C)COC; COC[CH]1CC[CH]2[CH](C)[CH](O)
    [CH](O[CH]3O[CH]4COC(C)(C)O[CH]4[CH](O)[
    CH]3O)C5=C(C[CH](O)[C]5(C)C[CH]12)C(C)C;
    COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H
    ](O[C@H]3O[C@@H]4COC(C)(C)O[C@H]4[C@H](O
    )[C@H]3O)C5=C(C[C@H](O)[C@]5(C)C[C@H]12)
    C(C)C; CC1C2CCC(C2CC3(C(CC(=C3C(C1O)OC4C
    (C(C5C(O4)COC(O5)(C)C)O)O)C(C)C)O)C)COC    		 Fusicoccin J-acetonide;
    (4~{a}~{R},6~{S},7~{R},8~{R},8~{a}~{S})-6-[[(1~{S},3~{R},4~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(methoxymethyl)-3,10-dimethyl-4,9-bis(oxidanyl)-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradec-6-enyl]oxy]-2,2-dimethyl-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
    36060 SJ5
    CHEMBL4589187    		 20 C6 H11 N O4 InChI=1S/C6H11NO4/c8-4-2-
    7-1-3(5(4)9)6(10)11/h3-5,
    7-9H,1-2H2,(H,10,11)/t3-,
    4+,5+/m0/s1;
    SSMLJUWXZFXWSF-VPENINKCSA-N    		 C1[C@@H]([C@H]([C@@H](CN1)O)O)C(=O)O; O[
    C@@H]1CNC[C@@H]([C@H]1O)C(O)=O; C1NCC(C(
    O)=O)C(C1O)O; C1C(C(C(CN1)O)O)C(=O)O; O[
    CH]1CNC[CH]([CH]1O)C(O)=O    		 (3S,4R,5R)-4,5-dihydroxypiperidine-3-carboxylic acid
    36061 SJ6
    ZINC000016348661    		 4 C21 H17 N3 O2 InChI=1S/C21H17N3O2/c1-14
    -4-9-18-19(11-14)26-21(24
    -18)16-7-5-15(6-8-16)12-2
    3-20(25)17-3-2-10-22-13-1
    7/h2-11,13H,12H2,1H3,(H,2
    3,25);
    UNHAWZZVVULEHG-UHFFFAOYSA-N    		 Cc1ccc2nc(oc2c1)c3ccc(CNC(=O)c4cccnc4)cc
    3; Cc1ccc2c(c1)oc(n2)c3ccc(cc3)CNC(=O)c4
    cccnc4    		 N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide
    36062 SJ8
    CHEMBL99526
    ZINC000002041687    		 0 C9 H7 F O2 InChI=1S/C9H7FO2/c10-8-4-
    1-7(2-5-8)3-6-9(11)12/h1-
    6H,(H,11,12)/b6-3+;
    ISMMYAZSUSYVQG-ZZXKWVIFSA-N    		 OC(=O)C=Cc1ccc(F)cc1; c1cc(ccc1C=CC(=O)O
    )F; OC(=O)/C=C/c1ccc(F)cc1; c1cc(ccc1/C=
    C/C(=O)O)F    		 (~{E})-3-(4-fluorophenyl)prop-2-enoic acid
    36063 SJ9 1 C24 H18 Cl F N2 O3 InChI=1S/C24H18ClFN2O3/c2
    5-19-8-6-16(10-20(19)26)1
    4-28-21-9-7-17(11-18(21)1
    2-22(28)24(30)31)23(29)27
    -13-15-4-2-1-3-5-15/h1-12
    H,13-14H2,(H,27,29)(H,30,
    31);
    QNQATVBNODOSPT-UHFFFAOYSA-N    		 O=C(O)c1cc2cc(ccc2n1Cc1ccc(Cl)c(F)c1)C(=
    O)NCc1ccccc1; OC(=O)c1cc2cc(ccc2n1Cc3ccc
    (Cl)c(F)c3)C(=O)NCc4ccccc4; c1ccc(cc1)CN
    C(=O)c2ccc3c(c2)cc(n3Cc4ccc(c(c4)F)Cl)C(
    =O)O    		 5-(benzylcarbamoyl)-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-2-carboxylic acid
    36064 SJA 1 C15 H24 InChI=1S/C15H24/c1-10(2)1
    3-8-6-12(4)14-7-5-11(3)9-
    15(13)14/h9,12-15H,1,5-8H
    2,2-4H3/t12-,13+,14+,15-/
    m1/s1;
    HMTAHNDPLDKYJT-CBBWQLFWSA-N    		 C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C
    (C)=C; CC1CCC(C2C1CCC(=C2)C)C(=C)C; C[C@
    @H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C)
    C; C[CH]1CC[CH]([CH]2C=C(C)CC[CH]12)C(C)
    =C    		 Amorphadiene;
    (1~{R},4~{R},4~{a}~{S},8~{a}~{R})-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4~{a},5,6,8~{a}-octahydronaphthalene
    36065 SJC 1 C37 H61 N O9 InChI=1S/C37H61NO9/c1-8-3
    5(3,4)45-21-27-30(41)31(4
    2)32(43)34(46-27)47-33-26
    (39)18-36(5)13-12-23(20-4
    4-7)25(36)17-37(6)28(40)1
    6-24(29(33)37)22(2)19-38-
    14-10-9-11-15-38/h8,17,22
    -23,26-28,30-34,39-43H,1,
    9-16,18-21H2,2-7H3/b25-17
    -/t22-,23-,26-,27-,28+,30
    -,31+,32-,33+,34-,36+,37+
    /m1/s1;
    YTAKJTRHNAPYIG-SNBKJTGRSA-N    		 C[C@H](CN1CCCCC1)C2=C3[C@H]([C@@H](C[C@@
    ]\4(CC[C@@H](/C4=C/[C@]3([C@H](C2)O)C)CO
    C)C)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](
    O5)COC(C)(C)C=C)O)O)O; CC(CN1CCCCC1)C2=C
    3C(C(CC4(CCC(C4=CC3(C(C2)O)C)COC)C)O)OC5
    C(C(C(C(O5)COC(C)(C)C=C)O)O)O; COC[CH]1C
    C[C]2(C)C[CH](O)[CH](O[CH]3O[CH](COC(C)(
    C)C=C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH](O)
    [C]4(C)C=C12)[CH](C)CN5CCCCC5; COC[C@H]1
    CC[C@@]\2(C)C[C@@H](O)[C@H](O[C@H]3O[C@H
    ](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H]3O)
    C4=C(C[C@H](O)[C@]4(C)\C=C1\2)[C@H](C)CN
    5CCCCC5    		 Fusicoccin 31;
    (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{Z},3~{R},4~{S},8~{R},9~{R},11~{S},14~{S})-14-(methoxymethyl)-3,11-dimethyl-4,9-bis(oxidanyl)-6-[(2~{S})-1-piperidin-1-ylpropan-2-yl]-8-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol
    36066 SJD 0 C20 H15 F3 N2 O4 S InChI=1S/C20H15F3N2O4S/c1
    -29-16-5-6-19(18(23)11-16
    )25-30(27,28)17-4-2-3-15(
    10-17)24-20(26)12-7-13(21
    )9-14(22)8-12/h2-11,25H,1
    H3,(H,24,26);
    NWMPDNCLCRMZII-UHFFFAOYSA-N    		 COc1ccc(c(c1)F)NS(=O)(=O)c2cccc(c2)NC(=O
    )c3cc(cc(c3)F)F; COc1ccc(N[S](=O)(=O)c2c
    ccc(NC(=O)c3cc(F)cc(F)c3)c2)c(F)c1    		 3,5-bis(fluoranyl)-~{N}-[3-[(2-fluoranyl-4-methoxy-phenyl)sulfamoyl]phenyl]benzamide
    36067 SJE 0 C58 H96 N4 O24 S InChI=1S/C58H96N4O24S/c1-
    28(2)23-41(63)82-47-33(7)
    46(30(4)27-78-55-50(76-15
    )49(75-14)43(64)36(10)81-
    55)84-53(68)35(9)48(83-42
    -26-57(12,70)52(67)37(11)
    80-42)32(6)45(85-54-44(65
    )38(61-77-16)24-31(5)79-5
    4)29(3)25-58(13,51(66)34(
    47)8)86-56(69)59-21-22-60
    -87(73,74)40-20-18-17-19-
    39(40)62(71)72/h17-20,28-
    38,42-50,52,54-55,60-61,6
    4-65,67,70H,21-27H2,1-16H
    3,(H,59,69)/t29-,30-,31+,
    32+,33-,34+,35+,36+,37-,3
    8+,42-,43+,44+,45-,46+,47
    +,48-,49+,50+,52-,54-,55+
    ,57+,58-/m0/s1;
    CJEOVNNONSMRPA-HVUKKSFYSA-N    		 CON[C@@H]1C[C@@H](C)O[C@@H](O[C@H]2[C@@H
    ](C)C[C@](C)(OC(=O)NCCN[S](=O)(=O)c3cccc
    c3[N](=O)=O)C(=O)[C@H](C)[C@H](OC(=O)CC(
    C)C)[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](
    O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C)O4)[
    C@@H]2C)[C@@H](C)CO[C@@H]5O[C@H](C)[C@@H
    ](O)[C@@H](OC)[C@H]5OC)[C@@H]1O; CC1CC(C
    (C(O1)OC2C(CC(C(=O)C(C(C(C(OC(=O)C(C(C2C
    )OC3CC(C(C(O3)C)O)(C)O)C)C(C)COC4C(C(C(C
    (O4)C)O)OC)OC)C)OC(=O)CC(C)C)C)(C)OC(=O)
    NCCNS(=O)(=O)c5ccccc5N(=O)=O)C)O)NOC; C[
    C@@H]1C[C@H]([C@H]([C@@H](O1)O[C@H]2[C@H
    ](C[C@](C(=O)[C@@H]([C@@H]([C@H]([C@H](O
    C(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]3C[C@@]
    ([C@H]([C@@H](O3)C)O)(C)O)C)[C@@H](C)CO[
    C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O
    C)OC)C)OC(=O)CC(C)C)C)(C)OC(=O)NCCNS(=O)
    (=O)c5ccccc5N(=O)=O)C)O)NOC; CON[CH]1C[C
    H](C)O[CH](O[CH]2[CH](C)C[C](C)(OC(=O)NC
    CN[S](=O)(=O)c3ccccc3[N](=O)=O)C(=O)[CH]
    (C)[CH](OC(=O)CC(C)C)[CH](C)[CH](OC(=O)[
    CH](C)[CH](O[CH]4C[C](C)(O)[CH](O)[CH](C
    )O4)[CH]2C)[CH](C)CO[CH]5O[CH](C)[CH](O)
    [CH](OC)[CH]5OC)[CH]1O    		 (2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-(((2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-2-((S)-1-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-10-(((2S,3R,4R,6R)-3-hydroxy-4-(methoxyamino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-7-(((2-((2-nitrophenyl)sulfonamido)ethyl)carbamoyl)oxy)-6,14-dioxooxacyclotetradecan-4-yl 3-methylbutanoate;
    [(2~{R},3~{S},4~{R},5~{R},7~{S},9~{S},10~{S},11~{R},12~{S},13~{R})-2-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxypropan-2-yl]-12-[(2~{R},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-10-[(2~{S},3~{R},4~{R},6~{R})-4-(methoxyamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-[2-[(2-nitrophenyl)sulfonylamino]ethylcarbamoyloxy]-6,14-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 3-methylbutanoate
    36068 SJF 1 C23 H29 Cl2 N3 O5 InChI=1S/C23H29Cl2N3O5/c2
    4-18-5-4-16(9-19(18)25)33
    -12-20(30)28-10-14-2-1-3-
    17(14)21(28)23(32)27-15(1
    1-29)8-13-6-7-26-22(13)31
    /h4-5,9,13-15,17,21,29H,1
    -3,6-8,10-12H2,(H,26,31)(
    H,27,32)/t13-,14-,15-,17-
    ,21-/m0/s1;
    DSVCEMXKUZHNPU-ICWLNENESA-N    		 OC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3CCC
    [CH]3CN2C(=O)COc4ccc(Cl)c(Cl)c4; O=C1NCC
    C1CC(CO)NC(=O)C1C2CCCC2CN1C(=O)COc1ccc(C
    l)c(Cl)c1; c1cc(c(cc1OCC(=O)N2CC3CCCC3C2
    C(=O)NC(CC4CCNC4=O)CO)Cl)Cl; c1cc(c(cc1O
    CC(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C
    @@H](C[C@@H]4CCNC4=O)CO)Cl)Cl; OC[C@H](C
    [C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H]3CCC[C@
    H]3CN2C(=O)COc4ccc(Cl)c(Cl)c4    		 (1S,3aR,6aS)-2-[(3,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide
    36069 SJG 2 C28 H30 N6 O3 InChI=1S/C28H30N6O3/c1-3-
    36-28(35)34-23-10-4-8-21-
    20(23)12-11-18(2)25(21)37
    -26-22(9-6-15-30-26)24-13
    -16-31-27(33-24)32-19-7-5
    -14-29-17-19/h4,6,8-13,15
    -16,19,29H,3,5,7,14,17H2,
    1-2H3,(H,34,35)(H,31,32,3
    3)/t19-/m0/s1;
    FAXJSCJHZCBHCM-IBGZPJMESA-N    		 CCOC(=O)Nc1cccc2c1ccc(c2Oc3c(cccn3)c4ccn
    c(n4)N[C@H]5CCCNC5)C; CCOC(=O)Nc1cccc2c1
    ccc(c2Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)C;
    CCOC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[C@H]
    5CCCNC5)n4)c(C)ccc12; CCOC(=O)Nc1cccc2c(
    Oc3ncccc3c4ccnc(N[CH]5CCCNC5)n4)c(C)ccc1
    2    		 ethyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate
    36070 SJH 0 C56 H93 N5 O22 InChI=1S/C56H93N5O22/c1-2
    6(2)20-39(62)79-45-31(7)4
    4(28(4)25-75-53-48(73-16)
    47(72-15)41(63)34(10)78-5
    3)81-51(67)33(9)46(80-40-
    23-55(13,69)50(66)35(11)7
    7-40)30(6)43(82-52-42(64)
    37(59-74-17)21-29(5)76-52
    )27(3)22-56(14,49(65)32(4
    5)8)83-54(68)57-18-19-60-
    36(12)58-24-38(60)61(70)7
    1/h24,26-35,40-48,50,52-5
    3,63-64,66,69H,18-23,25H2
    ,1-17H3,(H,57,68)/b59-37+
    /t27-,28-,29+,30+,31-,32+
    ,33+,34+,35-,40-,41+,42+,
    43-,44+,45+,46-,47+,48+,5
    0-,52-,53+,55+,56-/m0/s1;
    WIXZUCMALGKNIO-BQELURNMSA-N    		 CON=C1C[CH](C)O[CH](O[CH]2[CH](C)C[C](C)
    (OC(=O)NCCn3c(C)ncc3[N+]([O-])=O)C(=O)[C
    H](C)[CH](OC(=O)CC(C)C)[CH](C)[CH](OC(=O
    )[CH](C)[CH](O[CH]4C[C](C)(O)[CH](O)[CH]
    (C)O4)[CH]2C)[CH](C)CO[CH]5O[CH](C)[CH](
    O)[CH](OC)[CH]5OC)[CH]1O; Cc1ncc(n1CCNC(
    =O)O[C@]2(C[C@@H]([C@@H]([C@H]([C@@H]([C
    @H](C(=O)O[C@@H]([C@@H]([C@H]([C@H](C2=O
    )C)OC(=O)CC(C)C)C)[C@@H](C)CO[C@H]3[C@@H
    ]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC)C)O[C
    @H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)O)C)O[
    C@H]5[C@@H](/C(=N/OC)/C[C@H](O5)C)O)C)C)
    [N+](=O)[O-]; CO\N=C1/C[C@@H](C)O[C@@H](
    O[C@H]2[C@@H](C)C[C@](C)(OC(=O)NCCn3c(C)
    ncc3[N+]([O-])=O)C(=O)[C@H](C)[C@H](OC(=
    O)CC(C)C)[C@@H](C)[C@H](OC(=O)[C@H](C)[C
    @@H](O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C
    )O4)[C@@H]2C)[C@@H](C)CO[C@@H]5O[C@H](C)
    [C@@H](O)[C@@H](OC)[C@H]5OC)[C@@H]1O; Cc
    1ncc(n1CCNC(=O)OC2(CC(C(C(C(C(C(=O)OC(C(
    C(C(C2=O)C)OC(=O)CC(C)C)C)C(C)COC3C(C(C(
    C(O3)C)O)OC)OC)C)OC4CC(C(C(O4)C)O)(C)O)C
    )OC5C(C(=NOC)CC(O5)C)O)C)C)[N+](=O)[O-]    		 (2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-(((2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-2-((S)-1-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-10-(((2S,3R,6R,E)-3-hydroxy-4-(methoxyimino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-7-(((2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl)carbamoyl)oxy)-6,14-dioxooxacyclotetradecan-4-yl 3-methylbutanoate;
    [(2~{R},3~{S},4~{R},5~{R},7~{S},9~{S},10~{S},11~{R},12~{S},13~{R})-2-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxypropan-2-yl]-12-[(2~{R},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-10-[(2~{S},3~{R},4~{E},6~{R})-4-methoxyimino-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylcarbamoyloxy]-6,14-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 3-methylbutanoate
    36071 SJI 12 C24 H36 N4 O2 InChI=1S/C24H36N4O2/c1-4-
    25-23(29)19-8-9-22-20(14-
    19)26-18(3)28(22)21-10-13
    -27(15-17(21)2)16-24(30)1
    1-6-5-7-12-24/h8-9,14,17,
    21,30H,4-7,10-13,15-16H2,
    1-3H3,(H,25,29)/t17-,21-/
    m0/s1;
    WGCGFOZDARLLJO-UWJYYQICSA-N    		 CCNC(=O)c1ccc2c(c1)nc(n2[C@H]3CCN(C[C@@H
    ]3C)CC4(CCCCC4)O)C; CCNC(=O)c1ccc2n([C@H
    ]3CCN(C[C@@H]3C)CC4(O)CCCCC4)c(C)nc2c1;
    CCNC(=O)c1cc2nc(C)n(C3CCN(CC4(O)CCCCC4)C
    C3C)c2cc1; CCNC(=O)c1ccc2c(c1)nc(n2C3CCN
    (CC3C)CC4(CCCCC4)O)C; CCNC(=O)c1ccc2n([C
    H]3CCN(C[CH]3C)CC4(O)CCCCC4)c(C)nc2c1    		 N-ethyl-1-{(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl}-2-methyl-1H-benzimidazole-5-carboxamide
    36072 SJJ
    CHEMBL1957085
    ZINC000073296412    		 2 C17 H15 N3 O3 InChI=1S/C17H15N3O3/c1-22
    -14-4-2-13(3-5-14)16-15(2
    0-11-23-16)17(21)19-10-12
    -6-8-18-9-7-12/h2-9,11H,1
    0H2,1H3,(H,19,21);
    NDXJIXWTFPGHAI-UHFFFAOYSA-N    		 COc1ccc(cc1)c2ocnc2C(=O)NCc3ccncc3; COc1
    ccc(cc1)c2c(nco2)C(=O)NCc3ccncc3; O=C(c2
    ncoc2c1ccc(OC)cc1)NCc3ccncc3    		 5-(4-METHOXYPHENYL)-N-(PYRIDIN-4-YLMETHYL)-1,3-OXAZOLE-4-CARBOXAMIDE
    36073 SJK 2 C9 H11 N3 O2 S2 InChI=1S/C9H11N3O2S2/c13-
    7(10-1-3-15)6-5-11-9-12(8
    (6)14)2-4-16-9/h5,15H,1-4
    H2,(H,10,13);
    QRIGZEVZGUQHGF-UHFFFAOYSA-N    		 C1CSC2=NC=C(C(=O)N21)C(=O)NCCS; SCCNC(=O
    )C1=CN=C2SCCN2C1=O    		 5-oxidanylidene-~{N}-(2-sulfanylethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
    36074 SJL 1 C24 H24 F2 N6 O InChI=1S/C24H24F2N6O/c1-1
    4-6-5-7-21(30-14)18-12-19
    (25)16(11-20(18)26)17-10-
    15-13-29-24(28-2)31-22(15
    )32(23(17)33)9-4-3-8-27/h
    5-7,10-13H,3-4,8-9,27H2,1
    -2H3,(H,28,29,31);
    NELFAFAXIZFQJB-UHFFFAOYSA-N    		 CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3cc(F)c(c
    c3F)c4cccc(C)n4; Cc1cccc(n1)c2cc(c(cc2F)
    C3=Cc4cnc(nc4N(C3=O)CCCCN)NC)F    		 8-(4-azanylbutyl)-6-[2,5-bis(fluoranyl)-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
    36075 SJM 2 C29 H28 N6 O2 InChI=1S/C29H28N6O2/c1-3-
    7-26(36)34-24-11-4-9-22-2
    1(24)13-12-19(2)27(22)37-
    28-23(10-6-16-31-28)25-14
    -17-32-29(35-25)33-20-8-5
    -15-30-18-20/h4,6,9-14,16
    -17,20,30H,5,8,15,18H2,1-
    2H3,(H,34,36)(H,32,33,35)
    /t20-/m0/s1;
    NYJNJBQWBJXYJJ-FQEVSTJZSA-N    		 CC#CC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[CH]
    5CCCNC5)n4)c(C)ccc12; CC#CC(=O)Nc1cccc2c
    (Oc3ncccc3c4ccnc(N[C@H]5CCCNC5)n4)c(C)cc
    c12; CC#CC(=O)Nc1cccc2c1ccc(c2Oc3c(cccn3
    )c4ccnc(n4)NC5CCCNC5)C; CC#CC(=O)Nc1cccc
    2c1ccc(c2Oc3c(cccn3)c4ccnc(n4)N[C@H]5CCC
    NC5)C    		 ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]but-2-ynamide
    36076 SJN
    ZINC000008627647    		 1 C10 H8 N2 O3 InChI=1S/C10H8N2O3/c1-5-2
    -3-6-8(13)7(10(14)15)4-11
    -9(6)12-5/h2-4H,1H3,(H,14
    ,15)(H,11,12,13);
    WHJTTWIMQIGVJK-UHFFFAOYSA-N    		 Cc1ccc2C(=O)C(=CNc2n1)C(O)=O; Cc1ccc2c(n
    1)NC=C(C2=O)C(=O)O    		 4-Hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid;
    7-methyl-4-oxidanylidene-3~{H}-1,8-naphthyridine-3-carboxylic acid;
    1,4-Dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;
    1,4-Dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;
    7-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylic acid;
    3-Carboxy-4-hydroxy-7-methyl-1,8-naphthyridine
    36077 SJO 0 C12 H18 N5 O8 P InChI=1S/C12H18N5O8P/c1-4
    -14-6-9(15-12(13)16-10(6)
    19)17(4)11-8(23-2)7(18)5(
    25-11)3-24-26(20,21)22/h5
    ,7-8,11,18H,3H2,1-2H3,(H2
    ,20,21,22)(H3,13,15,16,19
    )/t5-,7-,8-,11-/m1/s1;
    WTQBWOMAWHYVTP-IOSLPCCCSA-N    		 Cc1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)OC)N=
    C(NC2=O)N; CO[C@@H]1[C@H](O)[C@@H](CO[P]
    (O)(O)=O)O[C@H]1n2c(C)nc3C(=O)NC(=Nc23)N
    ; Cc1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3
    )COP(=O)(O)O)O)OC)N=C(NC2=O)N; CO[CH]1[C
    H](O)[CH](CO[P](O)(O)=O)O[CH]1n2c(C)nc3C
    (=O)NC(=Nc23)N    		 [(2R,3R,4R,5R)-5-(2-azanyl-8-methyl-6-oxidanylidene-1H-purin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    36078 SJP
    ZINC000263621241    		 0 C27 H52 F N7 O11 InChI=1S/C27H52FN7O11/c28
    -12(8-31)18(37)24(40)35-1
    6-5-15(34)21(44-25-13(32)
    3-1-10(6-29)41-25)23(19(1
    6)38)46-27-20(39)22(17(9-
    36)43-27)45-26-14(33)4-2-
    11(7-30)42-26/h10-23,25-2
    7,36-39H,1-9,29-34H2,(H,3
    5,40)/t10-,11+,12+,13+,14
    +,15-,16+,17+,18-,19-,20+
    ,21+,22+,23+,25+,26+,27-/
    m0/s1;
    XWTWBGQMVSXRIE-ZLDKHCKJSA-N    		 NC[CH](F)[CH](O)C(=O)N[CH]1C[CH](N)[CH](
    O[CH]2O[CH](CN)CC[CH]2N)[CH](O[CH]3O[CH]
    (CO)[CH](O[CH]4O[CH](CN)CC[CH]4N)[CH]3O)
    [CH]1O; FC(CN)C(O)C(=O)NC4C(O)C(OC2OC(C(
    OC1OC(CN)CCC1N)C2O)CO)C(OC3OC(CN)CCC3N)C
    (N)C4; C1CC(C(OC1CN)OC2C(CC(C(C2OC3C(C(C
    (O3)CO)OC4C(CCC(O4)CN)N)O)O)NC(=O)C(C(CN
    )F)O)N)N; NC[C@@H](F)[C@H](O)C(=O)N[C@@H
    ]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@
    H]2N)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@
    H]4O[C@@H](CN)CC[C@H]4N)[C@H]3O)[C@H]1O;
    C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H]
    (C[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@@H
    ]([C@H](O3)CO)O[C@@H]4[C@@H](CC[C@@H](O4
    )CN)N)O)O)NC(=O)[C@H]([C@@H](CN)F)O)N)N    		 (2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-{[3-O-(2,6-diamino-2,3,4,6-tetradeoxy-beta-L-threo-hexopyranosyl)-beta-D-ribofuranosyl]oxy}-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide
    36079 SJQ 4 C15 H19 Cl F2 N4 O2 InChI=1S/C15H19ClF2N4O2/c
    16-13-11(7-19-20-14(13)24
    )21-5-6-22(12(23)9-21)8-1
    0-1-3-15(17,18)4-2-10/h7,
    10H,1-6,8-9H2,(H,20,24);
    GVYMARZIBMLWCR-UHFFFAOYSA-N    		 C1CC(CCC1CN2CCN(CC2=O)C3=C(C(=O)NN=C3)Cl
    )(F)F; FC1(F)CCC(CC1)CN2CCN(CC2=O)C3=C(C
    l)C(=O)NN=C3    		 4-[4-[[4,4-bis(fluoranyl)cyclohexyl]methyl]-3-oxidanylidene-piperazin-1-yl]-5-chloranyl-1~{H}-pyridazin-6-one
    36080 SJR
    CHEMBL1571193
    ZINC000000338601    		 1 C13 H12 N2 O2 InChI=1S/C13H12N2O2/c1-17
    -11-7-5-10(6-8-11)13(16)1
    5-12-4-2-3-9-14-12/h2-9H,
    1H3,(H,14,15,16);
    YFXWAMDABVLKSA-UHFFFAOYSA-N    		 COc1ccc(cc1)C(=O)Nc2ccccn2; O=C(Nc1ncccc
    1)c2ccc(OC)cc2    		 4-methoxy-N-(pyridin-2-yl)benzamide
    36081 SJS 1 C21 H18 F2 N6 O2 InChI=1S/C21H18F2N6O2/c22
    -14-2-1-3-15(23)18(14)11-
    8-13-19(27-28-20(13)24-10
    -11)16-9-17(31)26-21(25-1
    6)29-6-4-12(30)5-7-29/h1-
    3,8-10,12,30H,4-7H2,(H,24
    ,27,28)(H,25,26,31);
    CAASTELLWPCGBG-UHFFFAOYSA-N    		 c1cc(c(c(c1)F)c2cc3c([nH]nc3nc2)C4=CC(=O
    )NC(=N4)N5CCC(CC5)O)F; OC1CCN(CC1)C2=NC(
    =CC(=O)N2)c3[nH]nc4ncc(cc34)c5c(F)cccc5F    		 4-[5-[2,6-bis(fluoranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]-2-(4-oxidanylpiperidin-1-yl)-1~{H}-pyrimidin-6-one
    36082 SJT 8 C28 H45 N O8 InChI=1S/C28H45NO8/c1-17(
    10-13-24-26(32)27(6,33)16
    -28(7,34-8)37-24)9-12-23-
    18(2)15-22(20(4)36-23)29-
    25(31)14-11-19(3)35-21(5)
    30/h9-11,13-14,18-20,22-2
    4,26,32-33H,12,15-16H2,1-
    8H3,(H,29,31)/b13-10+,14-
    11-,17-9+/t18-,19-,20+,22
    +,23-,24+,26+,27-,28-/m0/
    s1;
    KFBJURVXOOMXKK-GSHHMAPISA-N    		 C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\C)/C=C
    /[C@@H]2[C@H]([C@@](C[C@@](O2)(C)OC)(C)O
    )O)C)NC(=O)/C=C\[C@H](C)OC(=O)C; CC1CC(C
    (OC1CC=C(C)C=CC2C(C(CC(O2)(C)OC)(C)O)O)C
    )NC(=O)C=CC(C)OC(=O)C; CO[C]1(C)C[C](C)(
    O)[CH](O)[CH](O1)C=CC(C)=CC[CH]2O[CH](C)
    [CH](C[CH]2C)NC(=O)C=C[CH](C)OC(C)=O; CO
    [C@]1(C)C[C@](C)(O)[C@H](O)[C@H](O1)/C=C
    /C(C)=C/C[C@@H]2O[C@H](C)[C@@H](C[C@@H]2
    C)NC(=O)\C=C/[C@H](C)OC(C)=O    		 spliceostatin A (form II);
    [(~{Z},2~{S})-5-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(2~{R},3~{R},4~{S},6~{S})-6-methoxy-4,6-dimethyl-3,4-bis(oxidanyl)oxan-2-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-oxan-3-yl]amino]-5-oxidanylidene-pent-3-en-2-yl] ethanoate
    36083 SJU
    ZINC000001841060    		 6 C6 H6 O3 InChI=1S/C6H6O3/c7-6(8)4-
    5-2-1-3-9-5/h1-3H,4H2,(H,
    7,8);
    VYSRZETUSAOIMP-UHFFFAOYSA-N    		 OC(=O)Cc1occc1; c1cc(oc1)CC(=O)O; O=C(O)
    Cc1ccco1    		 (furan-2-yl)acetic acid
    36084 SJV 2 C27 H28 N6 O3 InChI=1S/C27H28N6O3/c1-17
    -10-11-19-20(7-3-9-22(19)
    33-27(34)35-2)24(17)36-25
    -21(8-5-14-29-25)23-12-15
    -30-26(32-23)31-18-6-4-13
    -28-16-18/h3,5,7-12,14-15
    ,18,28H,4,6,13,16H2,1-2H3
    ,(H,33,34)(H,30,31,32)/t1
    8-/m0/s1;
    FMMZPTONJKUBJE-SFHVURJKSA-N    		 Cc1ccc2c(c1Oc3c(cccn3)c4ccnc(n4)NC5CCCNC
    5)cccc2NC(=O)OC; Cc1ccc2c(c1Oc3c(cccn3)c
    4ccnc(n4)N[C@H]5CCCNC5)cccc2NC(=O)OC; CO
    C(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[CH]5CCC
    NC5)n4)c(C)ccc12; COC(=O)Nc1cccc2c(Oc3nc
    ccc3c4ccnc(N[C@H]5CCCNC5)n4)c(C)ccc12    		 methyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate
    36085 SJW
    ZINC000019682806    		 0 C8 H9 N O2 InChI=1S/C8H9NO2/c10-8(11
    )4-3-7-2-1-5-9-6-7/h1-2,5
    -6H,3-4H2,(H,10,11);
    WDGXIUUWINKTGP-UHFFFAOYSA-N    		 OC(=O)CCc1cccnc1; c1cc(cnc1)CCC(=O)O 3-pyridin-3-ylpropanal
    36086 SJX 2 C24 H25 Cl N6 O InChI=1S/C24H25ClN6O/c1-1
    5-6-5-7-21(29-15)16-8-9-1
    8(20(25)13-16)19-12-17-14
    -28-24(27-2)30-22(17)31(2
    3(19)32)11-4-3-10-26/h5-9
    ,12-14H,3-4,10-11,26H2,1-
    2H3,(H,27,28,30);
    YASIXTGDNNJPQS-UHFFFAOYSA-N    		 CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3ccc(cc3C
    l)c4cccc(C)n4; Cc1cccc(n1)c2ccc(c(c2)Cl)
    C3=Cc4cnc(nc4N(C3=O)CCCCN)NC    		 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
    36087 SJY 1 C17 H12 O3 S InChI=1S/C17H12O3S/c1-11-
    4-6-15-13(9-11)14(10-17(1
    8)19)16(20-15)7-5-12-3-2-
    8-21-12/h2-4,6,8-9H,10H2,
    1H3,(H,18,19);
    IEIHBCBAJNGRHJ-UHFFFAOYSA-N    		 Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)CC(=O)O; C
    c1ccc2oc(C#Cc3sccc3)c(CC(O)=O)c2c1    		 2-[5-methyl-2-(2-thiophen-2-ylethynyl)-1-benzofuran-3-yl]ethanoic acid
    36088 SJZ 1 C22 H18 O3 InChI=1S/C22H18O3/c1-15-1
    8(17-6-3-2-4-7-17)8-5-9-1
    9(15)20-14-16(10-12-21(20
    )23)11-13-22(24)25/h2-14,
    23H,1H3,(H,24,25)/b13-11+;
    OOQAHTQNBHHYCI-ACCUITESSA-N    		 Cc1c(cccc1c2cc(ccc2O)/C=C/C(=O)O)c3ccccc
    3; Cc1c(cccc1c2cc(C=CC(O)=O)ccc2O)c3cccc
    c3; Cc1c(cccc1c2cc(ccc2O)C=CC(=O)O)c3ccc
    cc3; Cc1c(cccc1c2cc(/C=C/C(O)=O)ccc2O)c3
    ccccc3    		 (~{E})-3-[3-(2-methyl-3-phenyl-phenyl)-4-oxidanyl-phenyl]prop-2-enoic acid
    36089 SK0
    CHEMBL1160787
    ZINC000003783980    		 2 C16 H16 Cl N O2 InChI=1S/C16H16ClNO2/c17-
    15-11-6-7-18-9-13(10-4-2-
    1-3-5-10)12(11)8-14(19)16
    (15)20/h1-5,8,13,18-20H,6
    -7,9H2/t13-/m1/s1;
    GHWJEDJMOVUXEC-CYBMUJFWSA-N    		 c1ccc(cc1)C2CNCCc3c2cc(c(c3Cl)O)O; Oc1cc
    2[CH](CNCCc2c(Cl)c1O)c3ccccc3; c31c(CCNC
    C1c2ccccc2)c(Cl)c(c(c3)O)O; c1ccc(cc1)[C
    @H]2CNCCc3c2cc(c(c3Cl)O)O; Oc1cc2[C@H](C
    NCCc2c(Cl)c1O)c3ccccc3    		 (1R)-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
    36090 SK1
    CHEMBL158405
    ZINC000013438830    		 1 C21 H27 N5 O5 S InChI=1S/C21H27N5O5S/c1-1
    4(20(28)24-11-15-7-9-17(1
    0-8-15)19(22)23)25-21(29)
    18(12-27)26-32(30,31)13-1
    6-5-3-2-4-6-16/h2-10,14,1
    8,26-27H,11-13H2,1H3,(H3,
    22,23)(H,24,28)(H,25,29)/
    t14-,18+/m0/s1;
    QJNHUFOFEMCMGR-KBXCAEBGSA-N    		 C[CH](NC(=O)[CH](CO)N[S](=O)(=O)Cc1ccccc
    1)C(=O)NCc2ccc(cc2)C(N)=N; [H]N=C(c1ccc(
    cc1)CNC(=O)C(C)NC(=O)C(CO)NS(=O)(=O)Cc2c
    cccc2)N; C[C@H](NC(=O)[C@@H](CO)N[S](=O)
    (=O)Cc1ccccc1)C(=O)NCc2ccc(cc2)C(N)=N; [
    H]/N=C(\c1ccc(cc1)CNC(=O)[C@H](C)NC(=O)[
    C@@H](CO)NS(=O)(=O)Cc2ccccc2)/N; O=S(=O)
    (NC(C(=O)NC(C(=O)NCc1ccc(C(=[N@H])N)cc1)
    C)CO)Cc2ccccc2    		 N-(BENZYLSULFONYL)-D-SERYL-N-{4-[AMINO(IMINO)METHYL]BENZYL}-L-ALANINAMIDE
    36091 SK2
    CHEMBL1185001
    DB08549
    ZINC000014952675    		 1 C19 H21 N3 O6 S InChI=1S/C19H21N3O6S/c1-2
    0-18(23)17-10-14-7-8-16(2
    1-29(25,26)27)9-15(14)11-
    22(17)19(24)28-12-13-5-3-
    2-4-6-13/h2-9,17,21H,10-1
    2H2,1H3,(H,20,23)(H,25,26
    ,27)/t17-/m0/s1;
    MFDBNNQUDZFSES-KRWDZBQOSA-N    		 CNC(=O)[C@@H]1Cc2ccc(cc2CN1C(=O)OCc3cccc
    c3)NS(=O)(=O)O; CNC(=O)[C@@H]1Cc2ccc(N[S
    ](O)(=O)=O)cc2CN1C(=O)OCc3ccccc3; CNC(=O
    )C1Cc2ccc(cc2CN1C(=O)OCc3ccccc3)NS(=O)(=
    O)O; O=S(=O)(O)Nc1ccc3c(c1)CN(C(=O)OCc2c
    cccc2)C(C(=O)NC)C3; CNC(=O)[CH]1Cc2ccc(N
    [S](O)(=O)=O)cc2CN1C(=O)OCc3ccccc3    		 (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER
    36092 SK3
    ZINC000100574496    		 1 C12 H17 N O4 InChI=1S/C12H17NO4/c14-9-
    8(10(15)12(17)11(9)16)13-
    6-7-4-2-1-3-5-7/h1-5,8-17
    H,6H2/t8-,9+,10-,11+,12-;
    AQARFUBRAYWQBH-NMZKHRHQSA-N    		 c1ccc(cc1)CNC2C(C(C(C2O)O)O)O; O[C@H]1[C
    @@H](O)[C@@H](O)[C@@H](NCc2ccccc2)[C@H]1
    O; OC2C(NCc1ccccc1)C(O)C(O)C2O; c1ccc(cc
    1)CNC2[C@H]([C@H]([C@H]([C@H]2O)O)O)O; O
    [CH]1[CH](O)[CH](O)[CH](NCc2ccccc2)[CH]1
    O    		 (1R,2R,3S,4S,5R)-5-(BENZYLAMINO)CYCLOPENTANE-1,2,3,4-TETROL
    36093 SK4
    CHEMBL462150
    ZINC000040395679    		 1 C18 H17 N3 O4 S InChI=1S/C18H17N3O4S/c1-2
    5-12-5-3-4-11(8-12)21-17-
    14-9-13(26(2,23)24)6-7-16
    (14)20-10-15(17)18(19)22/
    h3-10H,1-2H3,(H2,19,22)(H
    ,20,21);
    SEAXCOHUTXPNQE-UHFFFAOYSA-N    		 COc1cccc(c1)Nc2c3cc(ccc3ncc2C(=O)N)S(=O)
    (=O)C; COc1cccc(Nc2c(cnc3ccc(cc23)[S](C)
    (=O)=O)C(N)=O)c1; O=S(=O)(c1ccc2ncc(c(c2
    c1)Nc3cccc(OC)c3)C(=O)N)C    		 4-[(3-methoxyphenyl)amino]-6-(methylsulfonyl)quinoline-3-carboxamide
    36094 SK5
    CHEMBL571956
    ZINC000045286007    		 2 C16 H11 F3 O InChI=1S/C16H11F3O/c17-16
    (18,19)14-9-7-13(8-10-14)
    15(20)11-6-12-4-2-1-3-5-1
    2/h1-11H/b11-6+;
    KXJRYNOBBVODML-IZZDOVSWSA-N    		 FC(F)(F)c1ccc(cc1)C(=O)C=Cc2ccccc2; FC(F
    )(F)c1ccc(cc1)C(=O)\C=C\c2ccccc2; c1ccc(
    cc1)C=CC(=O)c2ccc(cc2)C(F)(F)F; c1ccc(cc
    1)/C=C/C(=O)c2ccc(cc2)C(F)(F)F    		 (E)-3-phenyl-1-(4-(trifluoromethyl)phenyl)prop-2-en-1-one;
    (~{E})-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
    36095 SK6
    CHEMBL3394387
    ZINC000222071365    		 1 C22 H23 N5 InChI=1S/C22H23N5/c1-16-1
    0-20(27-22(24)11-16)6-5-1
    7-12-18(15-23)14-21(13-17
    )26-9-7-19-4-2-3-8-25-19/
    h2-4,8,10-14,26H,5-7,9H2,
    1H3,(H2,24,27);
    MPQMVSXQSZLJJB-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCc2cc(NCCc3ccccn3)cc(c2)C#N)
    c1; N#Cc2cc(cc(NCCc1ncccc1)c2)CCc3nc(N)c
    c(c3)C; Cc1cc(nc(c1)N)CCc2cc(cc(c2)NCCc3
    ccccn3)C#N    		 3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile
    36096 SK7
    CHEMBL1835793
    ZINC000072127815    		 2 C10 H14 N2 O4 InChI=1S/C10H14N2O4/c1-6-
    8(3-7(4-13)5-14)12(2)10(1
    6)11-9(6)15/h3,13-14H,4-5
    H2,1-2H3,(H,11,15,16);
    BIORUVJYBNBNNA-UHFFFAOYSA-N    		 CN1C(=O)NC(=O)C(=C1C=C(CO)CO)C; O=C1C(=C
    (\C=C(/CO)CO)N(C(=O)N1)C)C; CC1=C(N(C(=O
    )NC1=O)C)C=C(CO)CO    		 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione
    36097 SK8
    CHEMBL313417
    ZINC000001842518    		 3 C16 H12 F N3 S InChI=1S/C16H12FN3S/c17-1
    3-3-1-11(2-4-13)14-15(12-
    5-7-18-8-6-12)20-9-10-21-
    16(20)19-14/h1-8H,9-10H2;
    YOELZIQOLWZLQC-UHFFFAOYSA-N    		 Fc1ccc(cc1)c2nc3SCCn3c2c4ccncc4; c1cc(cc
    c1c2c(n3c(n2)SCC3)c4ccncc4)F; Fc4ccc(c1n
    c3SCCn3c1c2ccncc2)cc4    		 6-(4-fluorophenyl)-5-(pyridin-4-yl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole;
    SKF-86002
    36098 SK9
    CHEMBL1618198
    ZINC000003996039    		 1 C18 H20 Cl N O2 InChI=1S/C18H20ClNO2/c1-1
    1-4-3-5-12(8-11)15-10-20(
    2)7-6-13-14(15)9-16(21)18
    (22)17(13)19/h3-5,8-9,15,
    21-22H,6-7,10H2,1-2H3/t15
    -/m1/s1;
    JXMYTVOBSFOHAF-OAHLLOKOSA-N    		 Cc1cccc(c1)[C@H]2CN(CCc3c2cc(c(c3Cl)O)O)
    C; CN1CCc2c(Cl)c(O)c(O)cc2[C@H](C1)c3ccc
    c(C)c3; Cc1cccc(c1)C2CN(CCc3c2cc(c(c3Cl)
    O)O)C; c2(cc3C(c1cccc(c1)C)CN(CCc3c(c2O)
    Cl)C)O; CN1CCc2c(Cl)c(O)c(O)cc2[CH](C1)c
    3cccc(C)c3    		 (1R)-6-chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
    36099 SKA
    CHEMBL287837
    DB08550
    ZINC000024714117    		 2 C9 H9 Cl2 N InChI=1S/C9H9Cl2N/c10-8-2
    -1-6-3-4-12-5-7(6)9(8)11/
    h1-2,12H,3-5H2;
    WFPUBEDBBOGGIQ-UHFFFAOYSA-N    		 Clc1ccc2CCNCc2c1Cl; Clc1c(Cl)ccc2c1CNCC2
    ; c1cc(c(c2c1CCNC2)Cl)Cl    		 7,8-DICHLORO-1,2,3,4-TETRAHYDROISOQUINOLINE;
    SK&F 64139
    36100 SKB
    CHEMBL4865301
    ZINC000004792647    		 2 C16 H11 F3 O InChI=1S/C16H11F3O/c17-16
    (18,19)14-8-4-7-13(11-14)
    15(20)10-9-12-5-2-1-3-6-1
    2/h1-11H/b10-9+;
    PBGSCTPDAVCTBJ-MDZDMXLPSA-N    		 c1ccc(cc1)/C=C/C(=O)c2cccc(c2)C(F)(F)F;
    FC(F)(F)c1cccc(c1)C(=O)/C=C/c2ccccc2; c1
    ccc(cc1)C=CC(=O)c2cccc(c2)C(F)(F)F; FC(F
    )(F)c1cccc(c1)C(=O)C=Cc2ccccc2    		 (E)-3-phenyl-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one;
    (~{E})-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
    36101 SKC 1 C24 H20 Cl F2 N5 O InChI=1S/C24H20ClF2N5O/c1
    -31-22(33)19-12-32(21-17(
    3-2-10-29-21)14-4-6-15(25
    )7-5-14)13-24(19,30-23(31
    )28)18-11-16(26)8-9-20(18
    )27/h2-11,19H,12-13H2,1H3
    ,(H2,28,30)/t19-,24+/m0/s
    1;
    JZQJSLYBFWXABF-YADARESESA-N    		 CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3ncccc3c4cc
    c(Cl)cc4)c5cc(F)ccc5F; CN1C(=O)C2CN(CC2(
    NC1=N)c3cc(ccc3F)F)c4c(cccn4)c5ccc(cc5)C
    l; Clc1ccc(cc1)c1cccnc1N1CC2(NC(=N)N(C)C
    (=O)C2C1)c1cc(F)ccc1F; [H]/N=C/1\N[C@]2(
    CN(C[C@H]2C(=O)N1C)c3c(cccn3)c4ccc(cc4)C
    l)c5cc(ccc5F)F; CN1C(=N)N[C@]2(CN(C[C@H]
    2C1=O)c3ncccc3c4ccc(Cl)cc4)c5cc(F)ccc5F    		 (2E,4aR,7aS)-6-[3-(4-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
    36102 SKD 4 C11 H17 N O8 InChI=1S/C11H17NO8/c1-4(1
    4)12-7-5(15)2-11(10(17)18
    )19-8(6(16)3-13)9(7)20-11
    /h5-9,13,15-16H,2-3H2,1H3
    ,(H,12,14)(H,17,18)/t5-,6
    +,7+,8+,9+,11+/m0/s1;
    NCMJSVDTRDLWJE-YRMXFSIDSA-N    		 O=C(NC1C(O)CC2(OC1C(O2)C(O)CO)C(=O)O)C;
    CC(=O)N[C@@H]1[C@@H](O)C[C@]2(O[C@H]([C@
    H](O)CO)[C@@H]1O2)C(O)=O; CC(=O)N[CH]1[C
    H](O)C[C]2(O[CH]([CH](O)CO)[CH]1O2)C(O)=
    O; CC(=O)N[C@@H]1[C@H](C[C@@]2(O[C@H]1[C
    @H](O2)[C@@H](CO)O)C(=O)O)O; CC(=O)NC1C(
    CC2(OC1C(O2)C(CO)O)C(=O)O)O    		 2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL)-3-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-5-CARBOXYLIC ACID;
    2,7-ANHYDRO-NEU5AC
    36103 SKE
    CHEMBL191003
    ZINC000003938688    		 15 C15 H12 F2 N6 O3 S InChI=1S/C15H12F2N6O3S/c1
    6-10-2-1-3-11(17)12(10)13
    (24)23-14(18)21-15(22-23)
    20-8-4-6-9(7-5-8)27(19,25
    )26/h1-7H,(H2,19,25,26)(H
    3,18,20,21,22);
    KDKUVYLMPJIGKA-UHFFFAOYSA-N    		 c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)
    S(=O)(=O)N)N)F; O=C(c1c(F)cccc1F)n2nc(nc
    2N)Nc3ccc(cc3)S(=O)(=O)N; Nc1nc(Nc2ccc(c
    c2)[S](N)(=O)=O)nn1C(=O)c3c(F)cccc3F    		 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide
    36104 SKF
    CHEMBL26717
    DB03468
    ZINC000020397736    		 2 C9 H12 N2 O2 S InChI=1S/C9H12N2O2S/c10-1
    4(12,13)9-2-1-7-3-4-11-6-
    8(7)5-9/h1-2,5,11H,3-4,6H
    2,(H2,10,12,13);
    UGLLZXSYRBMNOS-UHFFFAOYSA-N    		 O=S(=O)(c1ccc2c(c1)CNCC2)N; c1cc2c(cc1S(
    =O)(=O)N)CNCC2; N[S](=O)(=O)c1ccc2CCNCc2
    c1    		 1,2,3,4-TETRAHYDRO-ISOQUINOLINE-7-SULFONIC ACID AMIDE
    36105 SKG
    ZINC000001707292    		 2 C7 H15 N O2 InChI=1S/C7H15NO2/c1-4(2)
    5(3)6(8)7(9)10/h4-6H,8H2,
    1-3H3,(H,9,10)/t5-,6-/m0/
    s1;
    VFEDCKXLINRKLV-WDSKDSINSA-N    		 CC(C)C(C)C(C(=O)O)N; C[C@H]([C@@H](C(=O)
    O)N)C(C)C; CC(C)[CH](C)[CH](N)C(O)=O; CC
    (C)[C@H](C)[C@H](N)C(O)=O    		 4-methylisoleucine;
    2~{S},3~{S})-2-azanyl-3,4-dimethyl-pentanoic acid
    36106 SKH 0 C12 H22 N2 O6 InChI=1S/C12H22N2O6/c1-12
    (20,7-10(16)17)6-9(15)14-
    5-3-2-4-8(13)11(18)19/h8,
    20H,2-7,13H2,1H3,(H,14,15
    )(H,16,17)(H,18,19)/t8-,1
    2-/m0/s1;
    AIRHRYXMAJQOFD-UFBFGSQYSA-N    		 C[C](O)(CC(O)=O)CC(=O)NCCCC[CH](N)C(O)=O
    ; CC(CC(=O)NCCCCC(C(=O)O)N)(CC(=O)O)O; C
    [C@](CC(=O)NCCCC[C@@H](C(=O)O)N)(CC(=O)O
    )O; C[C@@](O)(CC(O)=O)CC(=O)NCCCC[C@H](N
    )C(O)=O    		 (3~{S})-5-[[(5~{S})-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]amino]-3-methyl-3-oxidanyl-5-oxidanylidene-pentanoic acid
    36107 SKI
    CHEMBL97771
    ZINC000001386783    		 2 C22 H19 N3 O3 InChI=1S/C22H19N3O3/c1-26
    -20-12-18-19(13-21(20)27-
    2)23-14-24-22(18)25-15-8-
    10-17(11-9-15)28-16-6-4-3
    -5-7-16/h3-14H,1-2H3,(H,2
    3,24,25);
    DMWVGXGXHPOEPT-UHFFFAOYSA-N    		 COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
    ; COc1cc2c(cc1OC)ncnc2Nc3ccc(cc3)Oc4cccc
    c4; COc1cc2c(cc1OC)ncnc2Nc1ccc(Oc2ccccc2
    )cc1    		 6,7-dimethoxy-N-(4-phenoxyphenyl)quinazolin-4-amine
    36108 SKJ
    ZINC000013355117    		 2 C7 H15 N O2 InChI=1S/C7H15NO2/c1-3-4-
    5(2)6(8)7(9)10/h5-6H,3-4,
    8H2,1-2H3,(H,9,10)/t5-,6+
    /m1/s1;
    KWSUGULOZFMUDH-RITPCOANSA-N    		 CCC[CH](C)[CH](N)C(O)=O; CCC[C@@H](C)[C@
    H](N)C(O)=O; CCCC(C)C(C(=O)O)N; CCC[C@@H
    ](C)[C@@H](C(=O)O)N    		 beta-methylnorleucine;
    (2~{S},3~{R})-2-azanyl-3-methyl-hexanoic acid
    36109 SKK
    CHEMBL1929396
    DB12417
    ZINC000070647144    		 2 C19 H25 N7 O2 InChI=1S/C19H25N7O2/c1-13
    -7-16-21-9-14(11-26(16)24
    -13)18(28)22-12-19(2,3)23
    -10-17(27)25-6-4-5-15(25)
    8-20/h7,9,11,15,23H,4-6,1
    0,12H2,1-3H3,(H,22,28)/t1
    5-/m0/s1;
    LDXYBEHACFJIEL-HNNXBMFYSA-N    		 N#CC3N(C(=O)CNC(C)(C)CNC(=O)c1cn2nc(cc2n
    c1)C)CCC3; Cc1cc2ncc(cn2n1)C(=O)NCC(C)(C
    )NCC(=O)N3CCC[C@H]3C#N; Cc1cc2ncc(cn2n1)
    C(=O)NCC(C)(C)NCC(=O)N3CCCC3C#N; Cc1cc2n
    cc(cn2n1)C(=O)NCC(C)(C)NCC(=O)N3CCC[CH]3
    C#N    		 N-[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide;
    Anagliptin
    36110 SKL
    ZINC000005174228    		 1 C21 H14 Cl N3 O4 InChI=1S/C21H14ClN3O4/c1-
    12-2-9-19-18(10-12)24-21(
    29-19)13-3-5-14(6-4-13)23
    -20(26)16-11-15(25(27)28)
    7-8-17(16)22/h2-11H,1H3,(
    H,23,26);
    QOGCYSGDLXDRAI-UHFFFAOYSA-N    		 Cc1ccc2c(c1)nc(o2)c3ccc(cc3)NC(=O)c4cc(c
    cc4Cl)[N+](=O)[O-]; Cc1ccc2oc(nc2c1)c3cc
    c(NC(=O)c4cc(ccc4Cl)[N+]([O-])=O)cc3; [O
    -][N+](=O)c1cc(c(Cl)cc1)C(=O)Nc1ccc(cc1)
    c1nc2cc(C)ccc2o1    		 2-chloro-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide
    36111 SKM
    CHEMBL290345
    ZINC000003860720    		 63 C7 H10 O5 InChI=1S/C7H10O5/c8-4-1-3
    (7(11)12)2-5(9)6(4)10/h1,
    4-6,8-10H,2H2,(H,11,12)/t
    4-,5-,6-/m1/s1;
    JXOHGGNKMLTUBP-HSUXUTPPSA-N    		 O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O; C1
    C(C(C(C=C1C(=O)O)O)O)O; C1[C@H]([C@@H]([
    C@@H](C=C1C(=O)O)O)O)O; O[CH]1CC(=C[CH](
    O)[CH]1O)C(O)=O; O=C(O)C1=CC(O)C(O)C(O)C
    1    		 (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID;
    SHIKIMATE
    36112 SKN
    CHEMBL5188533    		 6 C24 H27 B N4 O4 InChI=1S/C24H27BN4O4/c1-2
    -17-9-6-10-19(13-17)15-22
    (25(32)33)29-23(30)20(14-
    18-7-4-3-5-8-18)28-24(31)
    21-16-26-11-12-27-21/h3-1
    3,16,20,22,32-33H,2,14-15
    H2,1H3,(H,28,31)(H,29,30)
    /t20-,22-/m0/s1;
    RQXXOBNVVACHIB-UNMCSNQZSA-N    		 CCc1cccc(C[CH](NC(=O)[CH](Cc2ccccc2)NC(=
    O)c3cnccn3)B(O)O)c1; B(C(Cc1cccc(c1)CC)N
    C(=O)C(Cc2ccccc2)NC(=O)c3cnccn3)(O)O; B(
    [C@H](Cc1cccc(c1)CC)NC(=O)[C@H](Cc2ccccc
    2)NC(=O)c3cnccn3)(O)O; CCc1cccc(C[C@H](N
    C(=O)[C@H](Cc2ccccc2)NC(=O)c3cnccn3)B(O)
    O)c1    		 ((R)-2-(3-ethylphenyl)-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)ethyl)boronic acid;
    [(1~{R})-2-(3-ethylphenyl)-1-[[(2~{S})-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethyl]boronic acid;
    [2-(3-ethylphenyl)-1-[(2S)-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamido]ethyl]boronic acid
    36113 SKO
    CHEMBL3586660
    ZINC000261075378    		 3 C17 H25 N5 InChI=1S/C17H25N5/c1-13-1
    1-15(20-16(18)12-13)8-7-1
    4-5-4-6-17(21-14)22(3)10-
    9-19-2/h4-6,11-12,19H,7-1
    0H2,1-3H3,(H2,18,20);
    AVQUEPVPLWZPMB-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cccc(n2)N(C)CCNC; CNCC
    N(C)c1cccc(CCc2cc(C)cc(N)n2)n1    		 N'-[6-[2-(6-AZANYL-4-METHYL-PYRIDIN-2-YL)ETHYL]PYRIDIN-2-YL]-N,N'-DIMETHYL-ETHANE-1,2-DIAMINE
    36114 SKP
    DB03116
    ZINC000016052263    		 2 C10 H16 O14 P2 InChI=1S/C10H16O14P2/c1-1
    0(9(14)15,24-26(19,20)21)
    22-5-2-4(8(12)13)3-6(7(5)
    11)23-25(16,17)18/h3,5-7,
    11H,2H2,1H3,(H,12,13)(H,1
    4,15)(H2,16,17,18)(H2,19,
    20,21)/t5-,6-,7+,10+/m1/s
    1;
    QUQKBSPZUVNKIF-JQCUSGDOSA-N    		 C[C](O[CH]1CC(=C[CH](O[P](O)(O)=O)[CH]1O
    )C(O)=O)(O[P](O)(O)=O)C(O)=O; O=C(O)C(OP
    (=O)(O)O)(OC1CC(=CC(OP(=O)(O)O)C1O)C(=O)
    O)C; CC(C(=O)O)(OC1CC(=CC(C1O)OP(=O)(O)O
    )C(=O)O)OP(=O)(O)O; C[C@](C(=O)O)(O[C@@H
    ]1CC(=C[C@H]([C@H]1O)OP(=O)(O)O)C(=O)O)O
    P(=O)(O)O; C[C@](O[C@@H]1CC(=C[C@@H](O[P
    ](O)(O)=O)[C@H]1O)C(O)=O)(O[P](O)(O)=O)C
    (O)=O    		 5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-4-HYDROXY-3-PHOSPHONOOXY-CYCLOHEX-1-ENECARBOXYLIC ACID;
    5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-SHIKIMATE-3-PHOSPHATE
    36115 SKQ 4 C14 H19 Cl N4 O2 InChI=1S/C14H19ClN4O2/c15
    -13-11(8-16-17-14(13)21)1
    8-6-7-19(12(20)9-18)10-4-
    2-1-3-5-10/h8,10H,1-7,9H2
    ,(H,17,21);
    XKGWJQQBZFNYMZ-UHFFFAOYSA-N    		 ClC1=C(C=NNC1=O)N2CCN(C3CCCCC3)C(=O)C2;
    C1CCC(CC1)N2CCN(CC2=O)C3=C(C(=O)NN=C3)Cl    		 5-chloranyl-4-(4-cyclohexyl-3-oxidanylidene-piperazin-1-yl)-1~{H}-pyridazin-6-one;
    GFB-9289
    36116 SKR 1 C23 H37 N O5 InChI=1S/C23H37NO5/c1-12(
    10-24-14(3)25)17-8-19(26)
    23(4)9-18-15(11-29-5)6-7-
    16(18)13(2)21(27)22(28)20
    (17)23/h9,12-13,15-16,19,
    21-22,26-28H,6-8,10-11H2,
    1-5H3,(H,24,25)/b18-9-/t1
    2-,13-,15-,16+,19+,21-,22
    -,23+/m1/s1;
    VGNIDQRGZSBUED-FXMNBVRKSA-N    		 COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H
    ](O)C3=C(C[C@H](O)[C@]3(C)\C=C1\2)[C@H](
    C)CNC(C)=O; C[C@@H]1[C@@H]\2CC[C@@H](/C2
    =C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O)[C
    @H](C)CNC(=O)C)O)C)COC; COC[CH]1CC[CH]2[
    CH](C)[CH](O)[CH](O)C3=C(C[CH](O)[C]3(C)
    C=C12)[CH](C)CNC(C)=O; CC1C2CCC(C2=CC3(C
    (CC(=C3C(C1O)O)C(C)CNC(=O)C)O)C)COC    		 ~{N}-[(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-4,8,9-tris(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]ethanamide
    36117 SKT
    CHEMBL34615
    ZINC000003804535    		 1 C16 H16 O7 InChI=1S/C16H16O7/c17-11-
    4-1-9(2-5-11)3-6-14(19)23
    -13-8-10(16(21)22)7-12(18
    )15(13)20/h1-7,12-13,15,1
    7-18,20H,8H2,(H,21,22)/b6
    -3+/t12-,13-,15-/m1/s1;
    GVECSFFLZYNEBO-PDXJTRCTSA-N    		 c1cc(ccc1C=CC(=O)OC2CC(=CC(C2O)O)C(=O)O)
    O; O[CH]1C=C(C[CH](OC(=O)C=Cc2ccc(O)cc2)
    [CH]1O)C(O)=O; c1cc(ccc1/C=C/C(=O)O[C@@H
    ]2CC(=C[C@H]([C@H]2O)O)C(=O)O)O; O[C@@H]
    1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@
    H]1O)C(O)=O    		 (3~{R},4~{R},5~{R})-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3,4-bis(oxidanyl)cyclohexene-1-carboxylic acid
    36118 SKU 2 C18 H14 Cl N O7 S3 InChI=1S/C18H14ClNO7S3/c1
    -27-18(21)17-15(10-16(28-
    17)11-5-7-12(19)8-6-11)20
    -29(22,23)13-3-2-4-14(9-1
    3)30(24,25)26/h2-10,20H,1
    H3,(H,24,25,26);
    MDEJRDZUPXQYRK-UHFFFAOYSA-N    		 COC(=O)c1c(cc(s1)c2ccc(cc2)Cl)NS(=O)(=O)
    c3cccc(c3)S(=O)(=O)O; COC(=O)c1sc(cc1N[S
    ](=O)(=O)c2cccc(c2)[S](O)(=O)=O)c3ccc(Cl
    )cc3    		 3-[[5-(4-chlorophenyl)-2-methoxycarbonyl-thiophen-3-yl]sulfamoyl]benzenesulfonic acid
    36119 SKV
    CHEMBL4636208    		 1 C28 H28 F4 N6 O4 InChI=1S/C28H28F4N6O4/c1-
    15(2)22(34-23(39)19-13-17
    (28(30,31)32)4-6-20(19)29
    )24(40)37-10-8-27(9-11-37
    )25(41)36(3)26(42)38(27)1
    8-5-7-21-16(12-18)14-33-3
    5-21/h4-7,12-15,22H,8-11H
    2,1-3H3,(H,33,35)(H,34,39
    )/t22-/m1/s1;
    CDSKRHGFXHZEQL-JOCHJYFZSA-N    		 CC(C)C(C(=O)N1CCC2(CC1)C(=O)N(C(=O)N2c3c
    cc4c(c3)c[nH]n4)C)NC(=O)c5cc(ccc5F)C(F)(
    F)F; CC(C)[CH](NC(=O)c1cc(ccc1F)C(F)(F)F
    )C(=O)N2CCC3(CC2)N(C(=O)N(C)C3=O)c4ccc5n
    [nH]cc5c4; CC(C)[C@@H](NC(=O)c1cc(ccc1F)
    C(F)(F)F)C(=O)N2CCC3(CC2)N(C(=O)N(C)C3=O
    )c4ccc5n[nH]cc5c4; CC(C)[C@H](C(=O)N1CCC
    2(CC1)C(=O)N(C(=O)N2c3ccc4c(c3)c[nH]n4)C
    )NC(=O)c5cc(ccc5F)C(F)(F)F    		 2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-5-(trifluoromethyl)benzamide
    36120 SKW
    CHEMBL5093426
    ZINC000141493347    		 1 C17 H17 Br N4 O S InChI=1S/C17H17BrN4OS/c1-
    17(7-8-24-16(19)22-17)11-
    3-2-4-13(9-11)21-15(23)14
    -6-5-12(18)10-20-14/h2-6,
    9-10H,7-8H2,1H3,(H2,19,22
    )(H,21,23)/t17-/m0/s1;
    FSIYTVBWWROBPT-KRWDZBQOSA-N    		 C[C@]1(CCSC(=N1)N)c2cccc(c2)NC(=O)c3ccc(
    cn3)Br; C[C]1(CCSC(=N1)N)c2cccc(NC(=O)c3
    ccc(Br)cn3)c2; C[C@]1(CCSC(=N1)N)c2cccc(
    NC(=O)c3ccc(Br)cn3)c2; CC1(CCSC(=N1)N)c2
    cccc(c2)NC(=O)c3ccc(cn3)Br    		 ~{N}-[3-[(4~{S})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide;
    (S)-N-(3-(2-amino-4-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)phenyl)-5-bromopicolinamide
    36121 SKX 1 C25 H25 F2 N5 O4 InChI=1S/C25H25F2N5O4/c1-
    3-31(4-2)18-7-5-16-9-19(2
    4(34)36-22(16)11-18)23(33
    )29-12-25(35,13-32-15-28-
    14-30-32)20-8-6-17(26)10-
    21(20)27/h5-11,14-15,35H,
    3-4,12-13H2,1-2H3,(H,29,3
    3)/t25-/m0/s1;
    QYBYHULZZSKXIJ-VWLOTQADSA-N    		 CCN(CC)c1ccc2C=C(C(=O)NC[C@](O)(Cn3cncn3
    )c4ccc(F)cc4F)C(=O)Oc2c1; CCN(CC)c1ccc2c
    (c1)OC(=O)C(=C2)C(=O)NC[C@](Cn3cncn3)(c4
    ccc(cc4F)F)O; CCN(CC)c1ccc2C=C(C(=O)NC[C
    ](O)(Cn3cncn3)c4ccc(F)cc4F)C(=O)Oc2c1; F
    c1ccc(c(F)c1)C(O)(Cn1cncn1)CNC(=O)C1=Cc2
    ccc(cc2OC1=O)N(CC)CC; CCN(CC)c1ccc2c(c1)
    OC(=O)C(=C2)C(=O)NCC(Cn3cncn3)(c4ccc(cc4
    F)F)O    		 7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-2-oxo-2H-1-benzopyran-3-carboxamide
    36122 SKY
    CHEMBL600003
    ZINC000045368160    		 1 C18 H19 N3 O5 InChI=1S/C18H19N3O5/c22-9
    -14-15(23)16(24)17(25)18(
    26-14)21-8-13(19-20-21)12
    -6-5-10-3-1-2-4-11(10)7-1
    2/h1-8,14-18,22-25H,9H2/t
    14-,15-,16+,17-,18-/m1/s1;
    BQMXQDYTYFMQSE-UYTYNIKBSA-N    		 c1ccc2cc(ccc2c1)c3cn(nn3)[C@H]4[C@@H]([C
    @H]([C@@H]([C@H](O4)CO)O)O)O; c1ccc2cc(c
    cc2c1)c3cn(nn3)C4C(C(C(C(O4)CO)O)O)O; n1
    nn(cc1c3cc2ccccc2cc3)C4OC(C(O)C(O)C4O)CO
    ; OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2cc
    (nn2)c3ccc4ccccc4c3; OC[C@H]1O[C@H]([C@H
    ](O)[C@@H](O)[C@@H]1O)n2cc(nn2)c3ccc4ccc
    cc4c3    		 1-beta-D-glucopyranosyl-4-naphthalen-2-yl-1H-1,2,3-triazole
    36123 SKZ 1 C16 H22 Fe N4 O9 InChI=1S/C16H25N4O9.Fe/c1
    -11(21)19(28)7-3-5-17-13(
    23)9-16(27,15(25)26)10-14
    (24)18-6-4-8-20(29)12(2)2
    2;/h21-22H,1-10H2,(H,17,2
    3)(H,18,24)(H,25,26);/q-3
    ;+6/p-3;
    KGGQZTFRTARRPX-UHFFFAOYSA-K    		 C=C1O[Fe]2345O[N@@]1CCCNC(=O)CC(CC(=O)NC
    CC[N@@](O2)C(=C)O3)(O4)C(=O)O5; O=C3O[Fe
    ]5124O/C(=C)N(O1)CCCNC(=O)CC3(O2)CC(=O)N
    CCCN(O4)C(\O5)=C; C=C1N2CCCNC(=O)CC34CC(
    =O)NCCCN5C(=C)O[Fe](O1)(O3)(O2)(O5)OC4=O
    ; C=C1O[Fe]2345O[N]1CCCNC(=O)CC(CC(=O)NC
    CC[N](O2)C(=C)O3)(O4)C(=O)O5    		 [2-(hydroxy-kappaO)-4-[(3-{(hydroxy-kappaO)[1-(hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-{2-[(3-{(hydroxy-kappaO)[1- (hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-oxoethyl}-4-oxobutanoato(6-)-kappaO]iron;
    Schizokinen
    36124 SL0
    CHEMBL240954
    ZINC000028875874    		 1 C25 H24 O12 InChI=1S/C25H24O12/c1-10-
    21(34-11(2)26)24(35-12(3)
    27)20(32)25(33-10)37-23-1
    9(31)18-16(30)8-15(29)9-1
    7(18)36-22(23)13-4-6-14(2
    8)7-5-13/h4-10,20-21,24-2
    5,28-30,32H,1-3H3/t10-,20
    +,21-,24-,25-/m0/s1;
    SXOZSDJHGMAEGZ-IGKKHSBFSA-N    		 C[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4
    ccc(O)cc4)[CH](O)[CH](OC(C)=O)[CH]1OC(C)
    =O; CC1C(C(C(C(O1)OC2=C(Oc3cc(cc(c3C2=O)
    O)O)c4ccc(cc4)O)O)OC(=O)C)OC(=O)C; C[C@@
    H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4c
    cc(O)cc4)[C@H](O)[C@H](OC(C)=O)[C@H]1OC(
    C)=O; O=C2C(OC1OC(C(OC(=O)C)C(OC(=O)C)C1
    O)C)=C(Oc3cc(O)cc(O)c23)c4ccc(O)cc4    		 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 3,4-di-O-acetyl-6-deoxy-alpha-L-mannopyranoside;
    SL 0101-1
    36125 SL1
    ZINC000016051600    		 1 C30 H33 N7 O5 S InChI=1S/C30H33N7O5S/c31-
    30(32)33-17-9-14-23(19-38
    )34-26(39)18-37-25-16-8-7
    -15-24(25)27(22-12-5-2-6-
    13-22)35-28(29(37)40)36-4
    3(41,42)20-21-10-3-1-4-11
    -21/h1-8,10-13,15-16,19,2
    3,28,36H,9,14,17-18,20H2,
    (H,34,39)(H4,31,32,33)/t2
    3-,28+/m0/s1;
    JVZSQVNCJHGRDE-NEKDWFFYSA-N    		 NC(=N)NCCC[CH](NC(=O)CN1C(=O)[CH](N[S](=
    O)(=O)Cc2ccccc2)N=C(c3ccccc3)c4ccccc14)C
    =O; c1ccc(cc1)CS(=O)(=O)N[C@@H]2C(=O)N(c
    3ccccc3C(=N2)c4ccccc4)CC(=O)N[C@@H](CCCN
    C(=N)N)C=O; NC(=N)NCCC[C@H](NC(=O)CN1C(=
    O)[C@@H](N[S](=O)(=O)Cc2ccccc2)N=C(c3ccc
    cc3)c4ccccc14)C=O; O=CC(NC(=O)CN1C(=O)C(
    N=C(c2ccccc12)c3ccccc3)NS(=O)(=O)Cc4cccc
    c4)CCCNC(=[N@H])N; c1ccc(cc1)CS(=O)(=O)N
    C2C(=O)N(c3ccccc3C(=N2)c4ccccc4)CC(=O)NC
    (CCCNC(=N)N)C=O    		 N-((1S)-4-{[AMINO(IMINO)METHYL]AMINO}-1-FORMYLBUTYL)-2-{(3R)-3-[(BENZYLSULFONYL)AMINO]-2-OXO-5-PHENYL-2,3-DIHYDRO-1H-1,4-BENZODIAZEPIN-1-YL}ACETAMIDE
    36126 SL2
    ZINC000058661145    		 0 C19 H28 N6 O11 P2 InChI=1S/C19H28N6O11P2/c1
    -18(2)6-11(19(3,4)25(18)2
    7)17(26)35-12-5-10(7-33-3
    8(31,32)36-37(28,29)30)34
    -16(12)24-9-23-13-14(20)2
    1-8-22-15(13)24/h6,8-10,1
    2,16,27H,5,7H2,1-4H3,(H,3
    1,32)(H2,20,21,22)(H2,28,
    29,30)/t10-,12+,16+/m0/s1;
    OKZJCCJOTGBQMI-KANYHAFZSA-N    		 CC1(C)C=C(C(=O)O[C@@H]2C[C@@H](CO[P@@](O
    )(=O)O[P](O)(O)=O)O[C@H]2n3cnc4c(N)ncnc3
    4)C(C)(C)N1O; CC1(C=C(C(N1O)(C)C)C(=O)OC
    2CC(OC2n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O
    )O)C; CC1(C=C(C(N1O)(C)C)C(=O)O[C@@H]2C[
    C@H](O[C@H]2n3cnc4c3ncnc4N)CO[P@](=O)(O)
    OP(=O)(O)O)C; O=P(O)(O)OP(=O)(O)OCC4OC(n
    2cnc1c(ncnc12)N)C(OC(=O)C3=CC(N(O)C3(C)C
    )(C)C)C4; CC1(C)C=C(C(=O)O[CH]2C[CH](CO[
    P](O)(=O)O[P](O)(O)=O)O[CH]2n3cnc4c(N)nc
    nc34)C(C)(C)N1O    		 3'-DEOXY-2'-O-(2,2,5,5-TETRAMETHYL-1-OXYL-PYRROLIN-3-YL) ADENOSINE 5'-DIPHOSPHATE
    36127 SL3
    ZINC000058661149    		 0 C19 H28 N6 O11 P2 InChI=1S/C19H28N6O11P2/c1
    -18(2)6-10(19(3,4)25(18)2
    7)17(26)35-11-5-13(24-9-2
    3-14-15(20)21-8-22-16(14)
    24)34-12(11)7-33-38(31,32
    )36-37(28,29)30/h6,8-9,11
    -13,27H,5,7H2,1-4H3,(H,31
    ,32)(H2,20,21,22)(H2,28,2
    9,30)/t11-,12+,13+/m0/s1;
    FRRWKBVVFMOZOW-YNEHKIRRSA-N    		 O=P(O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)
    N)CC4OC(=O)C3=CC(N(O)C3(C)C)(C)C; CC1(C=
    C(C(N1O)(C)C)C(=O)OC2CC(OC2COP(=O)(O)OP(
    =O)(O)O)n3cnc4c3ncnc4N)C; CC1(C=C(C(N1O)
    (C)C)C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@@]
    (=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N)C; CC1(
    C)C=C(C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@]
    (O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34)C(C
    )(C)N1O; CC1(C)C=C(C(=O)O[CH]2C[CH](O[CH
    ]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncn
    c34)C(C)(C)N1O    		 2'-DEOXY-3'-O-(2,2,5,5-TETRAMETHYL-1-OXYL-PYRROLIN-3-YL) ADENOSINE 5'-DIPHOSPHATE
    36128 SL4 2 C23 H20 F N3 O4 S InChI=1S/C23H20FN3O4S/c1-
    23(2,3)21-20(28)18(19-15-
    6-4-5-7-17(15)32(30,31)26
    -19)22(29)27(21)12-13-8-9
    -16(24)14(10-13)11-25/h4-
    10,21,28H,12H2,1-3H3/t21-
    /m1/s1;
    AYAOVCPFNMGVER-OAQYLSRUSA-N    		 CC(C)(C)[C@@H]1N(Cc2ccc(F)c(c2)C#N)C(=O)
    C(=C1O)C3=N[S](=O)(=O)c4ccccc34; CC(C)(C
    )C1C(=C(C(=O)N1Cc2ccc(c(c2)C#N)F)C3=NS(=
    O)(=O)c4c3cccc4)O; CC(C)(C)[C@H]1C(=C(C(
    =O)N1Cc2ccc(c(c2)C#N)F)C3=NS(=O)(=O)c4c3
    cccc4)O; CC(C)(C)[CH]1N(Cc2ccc(F)c(c2)C#
    N)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34    		 5-[[(2~{S})-4-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]-2-~{tert}-butyl-3-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-1-yl]methyl]-2-fluoranyl-benzenecarbonitrile
    36129 SL5 0 C8 H15 N O5 InChI=1S/C8H15NO4.H2O/c1-
    3-12-4-6-9-7(8(10)11)5(2)
    13-6;/h5-7,9H,3-4H2,1-2H3
    ,(H,10,11);1H2/p-1/t5-,6+
    ,7+;/m1./s1;
    DCKIKIARQLUQCX-NLRFIBDTSA-M    		 C[C@@H]1[C@H](N[C@@H](O1)COCCO)C(=O)O; C
    [CH]1O[CH](COCCO)N[CH]1C(O)=O; CC1C(NC(O
    1)COCCO)C(=O)O; C[C@H]1O[C@@H](COCCO)N[C
    @@H]1C(O)=O; O=C(O)C1NC(OC1C)COCCO    		 (2S,4S,5R)-2-[(2-hydroxyethoxy)methyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid
    36130 SL6
    CHEMBL2040554
    ZINC000003946467    		 4 C23 H30 Cl N O4 InChI=1S/C23H30ClNO4/c24-
    19-8-6-17(7-9-19)15-23(21
    (27)14-20(26)22(28)29)10-
    12-25(13-11-23)16-18-4-2-
    1-3-5-18/h6-9,14,18,26H,1
    -5,10-13,15-16H2,(H,28,29
    )/b20-14-;
    XWMHHMXKNMXGDP-ZHZULCJRSA-N    		 c1cc(ccc1CC2(CCN(CC2)CC3CCCCC3)C(=O)C=C(
    C(=O)O)O)Cl; OC(=O)C(O)=CC(=O)C1(CCN(CC1
    )CC2CCCCC2)Cc3ccc(Cl)cc3; c1cc(ccc1CC2(C
    CN(CC2)CC3CCCCC3)C(=O)/C=C(/C(=O)O)\O)Cl
    ; O=C(O)C(\O)=C\C(=O)C2(CCN(CC1CCCCC1)CC
    2)Cc3ccc(Cl)cc3; OC(=O)C(/O)=C/C(=O)C1(C
    CN(CC1)CC2CCCCC2)Cc3ccc(Cl)cc3    		 (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoic acid
    36131 SL7
    CHEMBL5081182    		 1 C19 H18 N6 O4 InChI=1S/C19H18N6O4/c1-25
    (2)19-21-17(29-24-19)12-5
    -3-4-10(16(12)26)9-20-11-
    6-7-14-13(8-11)15(18(27)2
    8)23-22-14/h3-8,20,26H,9H
    2,1-2H3,(H,22,23)(H,27,28
    );
    QZFNTDYKERMDQJ-UHFFFAOYSA-N    		 CN(C)c1nc(on1)c2cccc(c2O)CNc3ccc4c(c3)c(
    [nH]n4)C(=O)O; CN(C)c1noc(n1)c2cccc(CNc3
    ccc4n[nH]c(C(O)=O)c4c3)c2O    		 5-[[3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-oxidanyl-phenyl]methylamino]-2~{H}-indazole-3-carboxylic acid
    36132 SL8
    CHEMBL3653399
    ZINC000113655991    		 1 C19 H18 Br F3 N4 O2 InChI=1S/C19H18BrF3N4O2/c
    1-17(10-29-18(2,16(24)27-
    17)19(21,22)23)11-4-3-5-1
    3(8-11)26-15(28)14-7-6-12
    (20)9-25-14/h3-9H,10H2,1-
    2H3,(H2,24,27)(H,26,28)/t
    17-,18+/m0/s1;
    YGNDEESWZOXXLA-ZWKOTPCHSA-N    		 CC1(COC(C(=N1)N)(C)C(F)(F)F)c2cccc(c2)NC
    (=O)c3ccc(cn3)Br; C[C@]1(CO[C@@](C(=N1)N
    )(C)C(F)(F)F)c2cccc(c2)NC(=O)c3ccc(cn3)B
    r; C[C]1(CO[C](C)(C(=N1)N)C(F)(F)F)c2ccc
    c(NC(=O)c3ccc(Br)cn3)c2; C[C@]1(CO[C@](C
    )(C(=N1)N)C(F)(F)F)c2cccc(NC(=O)c3ccc(Br
    )cn3)c2    		 ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide
    36133 SL9 4 C10 H20 N4 O2 S InChI=1S/C10H20N4O2S/c1-7
    (15)14-8(10(12)16)4-2-3-5
    -13-9(11)6-17/h8,17H,2-6H
    2,1H3,(H2,11,13)(H2,12,16
    )(H,14,15)/t8-/m0/s1;
    VZQPDVWZAWZPHB-QMMMGPOBSA-N    		 CC(=O)NC(CCCCNC(=N)CS)C(=O)N; CC(=O)N[CH
    ](CCCCNC(=N)CS)C(N)=O; [H]/N=C(/CS)\NCCC
    C[C@@H](C(=O)N)NC(=O)C; CC(=O)N[C@@H](CC
    CCNC(=N)CS)C(N)=O    		 (2~{S})-2-acetamido-6-(2-sulfanylethanimidoylamino)hexanamide
    36134 SLA
    ZINC000098209411    		 17 C10 H17 N O4 InChI=1S/C10H17NO4/c1-5(2
    )7(13)10(4-12)8(14)6(3)9(
    15)11-10/h4-8,13-14H,1-3H
    3,(H,11,15)/t6-,7+,8+,10-
    /m1/s1;
    NREVXJAQSWMFJZ-CHIQAWFVSA-N    		 C[C@@H]1[C@@H]([C@@](NC1=O)(C=O)[C@H](C(
    C)C)O)O; CC(C)[C@H](O)[C@]1(NC(=O)[C@H](
    C)[C@@H]1O)C=O; CC1C(C(NC1=O)(C=O)C(C(C)
    C)O)O; CC(C)[CH](O)[C]1(NC(=O)[CH](C)[CH
    ]1O)C=O; O=CC1(NC(=O)C(C1O)C)C(O)C(C)C    		 Omuralide, open form;
    (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbaldehyde
    36135 SLB
    CHEMBL165084
    DB04265
    ZINC000003793840    		 108 C11 H19 N O9 InChI=1S/C11H19NO9/c1-4(1
    4)12-7-5(15)2-11(20,10(18
    )19)21-9(7)8(17)6(16)3-13
    /h5-9,13,15-17,20H,2-3H2,
    1H3,(H,12,14)(H,18,19)/t5
    -,6+,7+,8+,9+,11-/m0/s1;
    SQVRNKJHWKZAKO-PFQGKNLYSA-N    		 CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H](
    [C@@H](CO)O)O)(C(=O)O)O)O; CC(=O)N[CH]1[
    CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O
    )=O; CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O
    )O)O; O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C
    )C(O)C1; CC(=O)N[C@@H]1[C@@H](O)C[C@](O)
    (O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O    		 N-acetyl-beta-neuraminic acid;
    N-acetylneuraminic acid;
    sialic acid;
    O-sialic acid;
    5-N-ACETYL-BETA-D-NEURAMINIC ACID;
    BETA-SIALIC ACID
    36136 SLC 2 C9 H13 N O3 Se InChI=1S/C9H13NO3Se/c1-6(
    5-14)8(11)10-4-2-3-7(10)9
    (12)13/h7,14H,1-5H2,(H,12
    ,13)/t7-/m0/s1;
    YLSOIJMYGUURIT-ZETCQYMHSA-N    		 OC(=O)[C@@H]1CCCN1C(=O)C(=C)C[SeH]; OC(=
    O)[CH]1CCCN1C(=O)C(=C)C[SeH]; C=C(C[SeH]
    )C(=O)N1CCCC1C(=O)O; O=C(O)C1N(C(=O)\\C(
    =C)C[SeH])CCC1    		 SELENO-CAPTOPRIL;
    1-[2-(SELANYLMETHYL)ACRYLOYL]-L-PROLINE
    36137 SLD
    ZINC000058661166    		 0 C25 H28 F N5 O6 InChI=1S/C25H28FN5O6/c1-1
    5-20(23(34)30-24(35)29-15
    )9-10-22(33)27-11-5-3-4-6
    -17-7-8-18(12-21(17)26)31
    -14-19(37-25(31)36)13-28-
    16(2)32/h4,6-9,12,19H,3,5
    ,10-11,13-14H2,1-2H3,(H,2
    7,33)(H,28,32)(H,30,34,35
    )/b6-4+,20-9-/t19-/m0/s1;
    UDBPSKMSYCUBIU-MTQXBESRSA-N    		 O=C(NCC3OC(=O)N(c2ccc(/C=C/CCCNC(=O)C/C=
    C1/C(=NC(=O)NC1=O)C)c(F)c2)C3)C; CC1=NC(
    =O)NC(=O)C1=CCC(=O)NCCCC=Cc2ccc(cc2F)N3C
    C(OC3=O)CNC(=O)C; CC(=O)NC[CH]1CN(C(=O)O
    1)c2ccc(C=CCCCNC(=O)CC=C3C(=NC(=O)NC3=O)
    C)c(F)c2; CC\1=NC(=O)NC(=O)/C1=C\CC(=O)N
    CCC\C=C\c2ccc(cc2F)N3C[C@@H](OC3=O)CNC(=
    O)C; CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(\C=C
    \CCCNC(=O)C\C=C/3C(=NC(=O)NC/3=O)C)c(F)c
    2    		 (3Z)-N-[(4E)-5-(4-{(5S)-5-[(acetylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl}-2-fluorophenyl)pent-4-en-1-yl]-3-(4-methyl-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene)propanamide
    36138 SLE
    DB02996    		 0 C7 H14 O2 S InChI=1S/C7H14O2S/c1-5(2)
    3-6(4-10)7(8)9/h5-6,10H,3
    -4H2,1-2H3,(H,8,9)/t6-/m1
    /s1;
    GCTDRFXPPSVRRP-ZCFIWIBFSA-N    		 CC(C)C[C@H](CS)C(O)=O; CC(C)CC(CS)C(=O)O
    ; CC(C)C[C@H](CS)C(=O)O; O=C(O)C(CC(C)C)
    CS; CC(C)C[CH](CS)C(O)=O    		 2-(THIOMETHYLENE)-4-METHYLPENTANOIC ACID
    36139 SLF
    ZINC000085587935    		 2 C42 H81 N O11 S InChI=1S/C42H81NO11S/c1-3
    -5-7-9-11-13-15-17-18-20-
    22-24-26-28-30-32-38(46)4
    3-35(36(45)31-29-27-25-23
    -21-19-16-14-12-10-8-6-4-
    2)34-52-42-40(48)41(54-55
    (49,50)51)39(47)37(33-44)
    53-42/h29,31,35-37,39-42,
    44-45,47-48H,3-28,30,32-3
    4H2,1-2H3,(H,43,46)(H,49,
    50,51)/b31-29+/t35-,36+,3
    7+,39-,40+,41-,42+/m0/s1;
    GQQZXRPXBDJABR-BDZNYNMQSA-N    		 CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C
    @@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O
    )O)O)[C@@H](\C=C\CCCCCCCCCCCCC)O; CCCCCC
    CCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O
    S(=O)(=O)O)O)C(C=CCCCCCCCCCCCCC)O; CCCCC
    CCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[
    CH](O)[CH](O[S](O)(=O)=O)[CH]1O)[CH](O)C
    =CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)N
    [C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](
    O[S](O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCC
    CCCCCCCC; O=S(=O)(O)OC1C(O)C(OC(OCC(NC(=
    O)CCCCCCCCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCC
    CC)C1O)CO    		 SULFATE-3-D-GALACTOSYL-BETA-1-1-N-STEAROYL-D-SPHINGOSINE
    36140 SLG
    CHEMBL5090196    		 1 C24 H17 Cl2 F N2 O3 InChI=1S/C24H17Cl2FN2O3/c
    1-29(23(30)22-9-14-2-5-16
    (25)10-21(14)28-22)12-15-
    3-6-17(27)11-19(15)13-4-7
    -18(24(31)32)20(26)8-13/h
    2-11,28H,12H2,1H3,(H,31,3
    2);
    QAUQVYLGWNNTGX-UHFFFAOYSA-N    		 CN(Cc1ccc(cc1c2ccc(c(c2)Cl)C(=O)O)F)C(=O
    )c3cc4ccc(cc4[nH]3)Cl; CN(Cc1ccc(F)cc1c2
    ccc(C(O)=O)c(Cl)c2)C(=O)c3[nH]c4cc(Cl)cc
    c4c3    		 2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid
    36141 SLH
    ZINC000584905671    		 1 C25 H35 N5 O2 InChI=1S/C25H35N5O2/c31-1
    7-23(13-22-14-26-18-29-22
    )28-15-24-12-19-6-4-5-7-2
    0(19)16-30(24)25(32)10-11
    -27-21-8-2-1-3-9-21/h1-3,
    8-9,14,17-20,23-24,27-28H
    ,4-7,10-13,15-16H2,(H,26,
    29)/t19-,20-,23-,24+/m0/s
    1;
    HCMRRQNNHUOUJM-NVXDSCFRSA-N    		 O=C[C@H](Cc1[nH]cnc1)NC[C@H]2C[C@@H]3CCC
    C[C@H]3CN2C(=O)CCNc4ccccc4; C3C1C(CCCC1)
    CC(CNC(C=O)Cc2ncnc2)N3C(=O)CCNc4ccccc4;
    c1ccc(cc1)NCCC(=O)N2CC3CCCCC3CC2CNC(Cc4c
    nc[nH]4)C=O; c1ccc(cc1)NCCC(=O)N2C[C@@H]
    3CCCC[C@H]3C[C@@H]2CN[C@@H](Cc4cnc[nH]4)
    C=O; O=C[CH](Cc1[nH]cnc1)NC[CH]2C[CH]3CC
    CC[CH]3CN2C(=O)CCNc4ccccc4    		 (2S)-3-(1H-imidazol-5-yl)-2-({[(3R,4aS,8aR)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal
    36142 SLI
    CHEMBL82970
    ZINC000000002057    		 1 C13 H11 N O2 InChI=1S/C13H11NO2/c15-12
    -9-5-4-8-11(12)13(16)14-1
    0-6-2-1-3-7-10/h1-9,15H,(
    H,14,16);
    WKEDVNSFRWHDNR-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)c2ccccc2O; Oc1ccccc1C(=O
    )Nc2ccccc2    		 2-hydroxy-N-phenylbenzamide
    36143 SLJ
    CHEMBL5075958    		 1 C18 H20 N4 O3 InChI=1S/C18H20N4O3/c1-3-
    9-25-17-12(5-4-8-19-17)11
    -22(2)13-6-7-15-14(10-13)
    16(18(23)24)21-20-15/h4-8
    ,10H,3,9,11H2,1-2H3,(H,20
    ,21)(H,23,24);
    RVGJIJTWOILHDF-UHFFFAOYSA-N    		 CCCOc1ncccc1CN(C)c2ccc3n[nH]c(C(O)=O)c3c
    2; CCCOc1c(cccn1)CN(C)c2ccc3c(c2)c([nH]n
    3)C(=O)O    		 5-[methyl-[(2-propoxypyridin-3-yl)methyl]amino]-2~{H}-indazole-3-carboxylic acid
    36144 SLK
    CHEMBL3261067
    ZINC000113655524    		 1 C21 H19 F4 N5 O2 InChI=1S/C21H19F4N5O2/c1-
    11-6-12(8-26)9-28-16(11)1
    7(31)29-13-4-5-15(22)14(7
    -13)19(2)10-32-20(3,18(27
    )30-19)21(23,24)25/h4-7,9
    H,10H2,1-3H3,(H2,27,30)(H
    ,29,31)/t19-,20+/m0/s1;
    BQFHTVUWPJXLOW-VQTJNVASSA-N    		 Cc1cc(cnc1C(=O)Nc2ccc(c(c2)C3(COC(C(=N3)
    N)(C)C(F)(F)F)C)F)C#N; Cc1cc(cnc1C(=O)Nc
    2ccc(F)c(c2)[C@]3(C)CO[C@](C)(C(=N3)N)C(
    F)(F)F)C#N; Cc1cc(cnc1C(=O)Nc2ccc(c(c2)[
    C@@]3(CO[C@@](C(=N3)N)(C)C(F)(F)F)C)F)C#
    N; Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C]3(C)C
    O[C](C)(C(=N3)N)C(F)(F)F)C#N    		 ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide
    36145 SLL
    ZINC000071754172    		 2 C10 H18 N2 O5 InChI=1S/C10H18N2O5/c11-7
    (10(16)17)3-1-2-6-12-8(13
    )4-5-9(14)15/h7H,1-6,11H2
    ,(H,12,13)(H,14,15)(H,16,
    17)/t7-/m0/s1;
    ZAFOVBXOMIXMTH-ZETCQYMHSA-N    		 O=C(O)C(N)CCCCNC(=O)CCC(=O)O; N[CH](CCCC
    NC(=O)CCC(O)=O)C(O)=O; C(CCNC(=O)CCC(=O)
    O)CC(C(=O)O)N; C(CCNC(=O)CCC(=O)O)C[C@@H
    ](C(=O)O)N; N[C@@H](CCCCNC(=O)CCC(O)=O)C
    (O)=O    		 (2S)-2-azanyl-6-[(4-hydroxy-4-oxo-butanoyl)amino]hexanoic acid;
    6-N-succinyl-L-lysine
    36146 SLM
    ZINC000087527805    		 1 C11 H20 N2 O8 InChI=1S/C11H20N2O8/c1-4(
    15)13-7-5(16)2-11(20,10(1
    2)19)21-9(7)8(18)6(17)3-1
    4/h5-9,14,16-18,20H,2-3H2
    ,1H3,(H2,12,19)(H,13,15)/
    t5-,6+,7+,8+,9+,11-/m0/s1;
    PKSULYZGXFBQIQ-PFQGKNLYSA-N    		 CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)N)O)O;
    CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]
    ([C@@H](CO)O)O)(C(=O)N)O)O; CC(=O)N[CH]1
    [CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(
    N)=O; CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[
    C@H]1[C@H](O)[C@H](O)CO)C(N)=O; O=C(N)C1
    (O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1    		 (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide;
    SIALYLAMIDE
    36147 SLN
    ZINC000058661214    		 0 C18 H29 N7 O11 P2 InChI=1S/C18H29N7O11P2/c1
    -17(2)8-13(18(3,4)25(17)2
    9)16(26)21-10-12(35-38(33
    ,34)36-37(30,31)32)9-20-1
    4-6-5-11(22-23-19)7-15(14
    )24(27)28/h5-7,12-13,20,2
    9H,8-10H2,1-4H3,(H,21,26)
    (H,33,34)(H2,30,31,32)/t1
    2-,13-/m0/s1;
    HZRFLJTVCVQAIS-STQMWFEESA-N    		 CC1(CC(C(N1O)(C)C)C(=O)NCC(CNc2ccc(cc2[N
    +](=O)[O-])N=[N+]=[N-])OP(=O)(O)OP(=O)(O
    )O)C; [O-][N+](=O)c1cc(/N=[N+]=[N-])ccc1
    NCC(OP(=O)(O)OP(=O)(O)O)CNC(=O)C2C(N(O)C
    (C)(C)C2)(C)C; CC1(C)C[C@@H](C(=O)NC[C@H
    ](CNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-])O[
    P@](O)(=O)O[P](O)(O)=O)C(C)(C)N1O; CC1(C
    [C@H](C([N@@]1O)(C)C)C(=O)NC[C@H](CNc2cc
    c(cc2[N+](=O)[O-])N=[N+]=[N-])O[P@@](=O)
    (O)OP(=O)(O)O)C; CC1(C)C[CH](C(=O)NC[CH]
    (CNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-])O[P
    ](O)(=O)O[P](O)(O)=O)C(C)(C)N1O    		 1-(4-AZIDO-2-NITROPHENYL)AMINO-3-(1-OXYL-2,2,5,5-TETRAMETHYLPYRROLIDINYL-3-CARBAMIDO)-2-PROPYLDISPHOSPHATE;
    (SL-NANDP)
    36148 SLO
    CHEMBL488025
    DB06246
    ZINC000012341529    		 1 C20 H17 F O4 S InChI=1S/C20H17FO4S/c1-12
    -17(9-13-3-6-15(7-4-13)26
    (2,24)25)16-8-5-14(21)10-
    19(16)18(12)11-20(22)23/h
    3-10H,11H2,1-2H3,(H,22,23
    )/b17-9-;
    MVGSNCBCUWPVDA-MFOYZWKCSA-N    		 CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)(=O
    )C)F)CC(=O)O; CC1=C(c2cc(ccc2C1=Cc3ccc(c
    c3)S(=O)(=O)C)F)CC(=O)O; CC1=C(CC(O)=O)c
    2cc(F)ccc2C1=Cc3ccc(cc3)[S](C)(=O)=O; O=
    S(=O)(c1ccc(cc1)/C=C3\c2ccc(F)cc2C(=C3C)
    CC(=O)O)C; CC\1=C(CC(O)=O)c2cc(F)ccc2C\1
    =C\c3ccc(cc3)[S](C)(=O)=O    		 2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanoic acid;
    sulindac sulfone
    36149 SLP 2 C3 H6 O2 Se InChI=1S/C3H6O2Se/c4-3(5)
    1-2-6/h6H,1-2H2,(H,4,5);
    DGRAMMLRUJGIJS-UHFFFAOYSA-N    		 C(C[SeH])C(=O)O; OC(=O)CC[SeH] 3-selanylpropanoic acid
    36150 SLQ
    CHEMBL1615221    		 1 C24 H29 N7 O InChI=1S/C24H29N7O/c1-4-1
    9(14-32)28-24-29-22(21-23
    (30-24)31(15-27-21)16(2)3
    )26-13-17-8-10-18(11-9-17
    )20-7-5-6-12-25-20/h5-12,
    15-16,19,32H,4,13-14H2,1-
    3H3,(H2,26,28,29,30)/t19-
    /m0/s1;
    HOCBJBNQIQQQGT-IBGZPJMESA-N    		 CC[C@@H](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)c
    4ncn(C(C)C)c4n1; n1c(c2ncn(c2nc1NC(CC)CO
    )C(C)C)NCc4ccc(c3ncccc3)cc4; CCC(CO)Nc1n
    c(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccn
    4; CC[CH](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)
    c4ncn(C(C)C)c4n1; CC[C@@H](CO)Nc1nc(c2c(
    n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccn4    		 (2S)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
    36151 SLR
    ZINC000058638563    		 2 C10 H17 N O5 InChI=1S/C10H17NO5/c1-4(2
    )6(12)10(9(15)16)7(13)5(3
    )8(14)11-10/h4-7,12-13H,1
    -3H3,(H,11,14)(H,15,16)/t
    5-,6+,7-,10-/m1/s1;
    USVJHCXEVSVUEZ-JTGULSINSA-N    		 C[C@@H]1[C@H]([C@](NC1=O)([C@H](C(C)C)O)
    C(=O)O)O; CC(C)[C@H](O)[C@]1(NC(=O)[C@H]
    (C)[C@H]1O)C(O)=O; O=C1NC(C(=O)O)(C(O)C1
    C)C(O)C(C)C; CC1C(C(NC1=O)(C(C(C)C)O)C(=
    O)O)O; CC(C)[CH](O)[C]1(NC(=O)[CH](C)[CH
    ]1O)C(O)=O    		 (3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxo-D-proline
    36152 SLS
    ZINC000039470953    		 1 C10 H11 N O2 InChI=1S/C10H11NO2/c11-10
    (12)8-3-4-9-7(6-8)2-1-5-1
    3-9/h3-4,6H,1-2,5H2,(H2,1
    1,12);
    HJLYHXATZHROAL-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)N)CCCO2; NC(=O)c1ccc2OCCC
    c2c1    		 3,4-dihydro-2~{H}-chromene-6-carboxamide
    36153 SLT 0 C23 H39 N O19 InChI=1S/C23H39NO19/c1-6(
    28)24-11-7(29)2-23(22(37)
    38,42-18(11)12(31)8(30)3-
    25)43-19-13(32)9(4-26)40-
    21(16(19)35)41-17-10(5-27
    )39-20(36)15(34)14(17)33/
    h7-21,25-27,29-36H,2-5H2,
    1H3,(H,24,28)(H,37,38)/t7
    -,8+,9+,10+,11+,12+,13-,1
    4+,15+,16+,17+,18+,19-,20
    -,21-,23-/m0/s1;
    CILYIEBUXJIHCO-LPTWSRJFSA-N    		 CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]
    ([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H
    ](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](
    [C@@H]([C@H]3O)O)O)CO)CO)O)O; CC(=O)N[C@
    @H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@
    H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C
    @@H](O)O[C@@H]3CO)[C@@H]2O)(O[C@H]1[C@H]
    (O)[C@H](O)CO)C(O)=O; CC(=O)N[CH]1[CH](O
    )C[C](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[
    CH](O)[CH](O)[CH](O)O[CH]3CO)[CH]2O)(O[C
    H]1[CH](O)[CH](O)CO)C(O)=O; O=C(NC1C(O)C
    C(OC1C(O)C(O)CO)(OC3C(O)C(OC(OC2C(OC(O)C
    (O)C2O)CO)C3O)CO)C(=O)O)C; CC(=O)NC1C(CC
    (OC1C(C(CO)O)O)(C(=O)O)OC2C(C(OC(C2O)OC3
    C(OC(C(C3O)O)O)CO)CO)O)O    		 5-(ACETYLAMINO)-3,5-DIDEOXYNON-2-ULOPYRANONOSYL-(2->3)-BETA-D-LYXO-HEXOPYRANOSYL-(1->4)HEXOPYRANOSE;
    LACTOSE SIALIC ACID;
    ALPHA(2,3) SIALYL LACTOSE
    36154 SLU
    CHEMBL1235965
    ZINC000016051915    		 14 C21 H18 N8 O8 S3 InChI=1S/C21H18N8O8S3/c22
    -16-13-17(24-6-23-16)29(7
    -25-13)21-15(32)14(31)11(
    37-21)4-36-40(34,35)28-18
    (33)10-5-38-19(27-10)20-2
    6-9-2-1-8(30)3-12(9)39-20
    /h1-3,5-7,11,14-15,21,30-
    32H,4H2,(H,28,33)(H2,22,2
    3,24)/t11-,14-,15-,21-/m1
    /s1;
    LJLYTUYNVSHXQB-SOONXTGKSA-N    		 c1cc2c(cc1O)sc(n2)c3nc(cs3)C(=O)NS(=O)(=
    O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c
    5ncnc6N)O)O; c1cc2c(cc1O)sc(n2)c3nc(cs3)
    C(=O)NS(=O)(=O)OCC4C(C(C(O4)n5cnc6c5ncnc
    6N)O)O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S]
    (=O)(=O)NC(=O)c4csc(n4)c5sc6cc(O)ccc6n5)
    [CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[
    C@H](CO[S](=O)(=O)NC(=O)c4csc(n4)c5sc6cc
    (O)ccc6n5)[C@@H](O)[C@H]3O; O=S(=O)(OCC3
    OC(n1c2ncnc(N)c2nc1)C(O)C3O)NC(=O)c4nc(s
    c4)c5nc6ccc(O)cc6s5    		 5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE
    36155 SLV
    ZINC000000157766    		 1 C11 H15 N O2 InChI=1S/C11H15NO2/c1-3-4
    -9-5-6-10(7-11(9)14)12-8(
    2)13/h5-7,14H,3-4H2,1-2H3
    ,(H,12,13);
    WEIMMECSAQVSGO-UHFFFAOYSA-N    		 CCCc1ccc(cc1O)NC(=O)C; CCCc1ccc(NC(C)=O)
    cc1O    		 ~{N}-(3-oxidanyl-4-propyl-phenyl)ethanamide
    36156 SLW 2 C25 H25 Cl N2 O2 InChI=1S/C25H25ClN2O2/c1-
    2-21(28-25(29)15-7-9-16(2
    6)10-8-15)24-19-13-17(14-
    20(19)24)30-23-11-12-27-2
    2-6-4-3-5-18(22)23/h3-12,
    17,19-21,24H,2,13-14H2,1H
    3,(H,28,29)/t17-,19-,20+,
    21-,24+/m1/s1;
    UAXPPQPDGOMVPD-MJALHYBGSA-N    		 CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@@H]2[C@H]
    3C[C@@H](C[C@@H]23)Oc4ccnc5ccccc45; CCC(
    C1C2C1CC(C2)Oc3ccnc4c3cccc4)NC(=O)c5ccc(
    cc5)Cl; CC[C@H](C1[C@H]2[C@@H]1CC(C2)Oc3
    ccnc4c3cccc4)NC(=O)c5ccc(cc5)Cl; CC[CH](
    NC(=O)c1ccc(Cl)cc1)[CH]2[CH]3C[CH](C[CH]
    23)Oc4ccnc5ccccc45    		 4-chloranyl-N-[(1R)-1-[(1S,5R)-3-quinolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide;
    4-chloranyl-~{N}-[(1~{R})-1-[(1~{S},5~{R})-3-quinolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
    36157 SLX
    CHEMBL1235966
    ZINC000028465419    		 15 C19 H21 N O4 InChI=1S/C19H21NO4/c1-23-
    17-4-3-11-7-15-13-9-16(21
    )18(24-2)8-12(13)5-6-20(1
    5)10-14(11)19(17)22/h3-4,
    8-9,15,21-22H,5-7,10H2,1-
    2H3/t15-/m0/s1;
    KNWVMRVOBAFFMH-HNNXBMFYSA-N    		 Oc1c4c(ccc1OC)CC3c2c(cc(OC)c(O)c2)CCN3C4
    ; COc1ccc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)C
    c2c1O; COc1ccc2c(c1O)CN3CCc4cc(c(cc4C3C2
    )O)OC; COc1ccc2c(c1O)C[N@]3CCc4cc(c(cc4[
    C@@H]3C2)O)OC; COc1ccc2C[CH]3N(CCc4cc(OC
    )c(O)cc34)Cc2c1O    		 (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol;
    (S)-scoulerine
    36158 SLY
    CHEMBL5195142
    ZINC000012370410    		 1 C13 H13 N O InChI=1S/C13H13NO/c14-10-
    11-6-4-5-9-13(11)15-12-7-
    2-1-3-8-12/h1-9H,10,14H2;
    WXCFCNCGPYJALB-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2ccccc2CN; NCc1ccccc1Oc2cccc
    c2    		 (2-phenoxyphenyl)methanamine
    36159 SLZ
    CHEMBL397565
    ZINC000005828978    		 2 C5 H12 N2 O2 S InChI=1S/C5H12N2O2S/c6-1-
    2-10-3-4(7)5(8)9/h4H,1-3,
    6-7H2,(H,8,9)/t4-/m0/s1;
    GHSJKUNUIHUPDF-BYPYZUCNSA-N    		 O=C(O)C(N)CSCCN; C(CSCC(C(=O)O)N)N; C(CS
    C[C@@H](C(=O)O)N)N; NCCSC[C@H](N)C(O)=O;
    NCCSC[CH](N)C(O)=O    		 L-THIALYSINE
    36160 SM 10 Sm InChI=1S/Sm/q+3;
    DOSGOCSVHPUUIA-UHFFFAOYSA-N    		 [Sm+3] SAMARIUM (III) ION
    36161 SM1
    CHEMBL238902
    ZINC000003955653    		 1 C21 H28 N6 O5 S InChI=1S/C21H28N6O5S/c1-1
    4(19(29)24-11-15-7-9-17(1
    0-8-15)26-21(22)23)25-20(
    30)18(12-28)27-33(31,32)1
    3-16-5-3-2-4-6-16/h2-10,1
    4,18,27-28H,11-13H2,1H3,(
    H,24,29)(H,25,30)(H4,22,2
    3,26)/t14-,18+/m0/s1;
    GIFIGLJPDYSYDF-KBXCAEBGSA-N    		 [H]/N=C(/N)\Nc1ccc(cc1)CNC(=O)[C@H](C)NC
    (=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2; C[CH]
    (NC(=O)[CH](CO)N[S](=O)(=O)Cc1ccccc1)C(=
    O)NCc2ccc(NC(N)=N)cc2; [H]N=C(N)Nc1ccc(c
    c1)CNC(=O)C(C)NC(=O)C(CO)NS(=O)(=O)Cc2cc
    ccc2; C[C@H](NC(=O)[C@@H](CO)N[S](=O)(=O
    )Cc1ccccc1)C(=O)NCc2ccc(NC(N)=N)cc2; O=S
    (=O)(NC(C(=O)NC(C(=O)NCc1ccc(NC(=[N@H])N
    )cc1)C)CO)Cc2ccccc2    		 N-(BENZYLSULFONYL)-D-SERYL-N-(4-{[AMINO(IMINO)METHYL]AMINO}BENZYL)-L-ALANINAMIDE
    36162 SM2
    CHEMBL257468
    DB08551    		 15 C14 H14 B N O5 S InChI=1S/C14H14BNO5S/c17-
    12(8-11-5-2-6-22-11)16-13
    (15(20)21)9-3-1-4-10(7-9)
    14(18)19/h1-7,13,20-21H,8
    H2,(H,16,17)(H,18,19)/t13
    -/m0/s1;
    HQLQTGGLHBYZSA-ZDUSSCGKSA-N    		 OB(O)[C@@H](NC(=O)Cc1sccc1)c2cccc(c2)C(O
    )=O; B([C@H](c1cccc(c1)C(=O)O)NC(=O)Cc2c
    ccs2)(O)O; OB(O)[CH](NC(=O)Cc1sccc1)c2cc
    cc(c2)C(O)=O; O=C(NC(B(O)O)c1cc(C(=O)O)c
    cc1)Cc2sccc2; B(C(c1cccc(c1)C(=O)O)NC(=O
    )Cc2cccs2)(O)O    		 (1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID
    36163 SM3
    CHEMBL404155
    DB08552
    ZINC000169748509    		 6 C13 H14 B N O3 S InChI=1S/C13H14BNO3S/c16-
    12(9-11-7-4-8-19-11)15-13
    (14(17)18)10-5-2-1-3-6-10
    /h1-8,13,17-18H,9H2,(H,15
    ,16)/t13-/m0/s1;
    LGJCDEZMANATFA-ZDUSSCGKSA-N    		 B(C(c1ccccc1)NC(=O)Cc2cccs2)(O)O; O=C(NC
    (B(O)O)c1ccccc1)Cc2sccc2; OB(O)[C@@H](NC
    (=O)Cc1sccc1)c2ccccc2; B([C@H](c1ccccc1)
    NC(=O)Cc2cccs2)(O)O; OB(O)[CH](NC(=O)Cc1
    sccc1)c2ccccc2    		 (1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID
    36164 SM4
    CHEMBL429972
    ZINC000195285452    		 2 C16 H16 B N O5 S InChI=1S/C16H16BNO5S/c19-
    14(10-13-5-2-8-24-13)18-1
    6(17(22)23)12-4-1-3-11(9-
    12)6-7-15(20)21/h1-9,16,2
    2-23H,10H2,(H,18,19)(H,20
    ,21)/b7-6+/t16-/m0/s1;
    ZDYRJUZJSKGVDJ-MOEXGYKKSA-N    		 B(C(c1cccc(c1)C=CC(=O)O)NC(=O)Cc2cccs2)(
    O)O; OB(O)[CH](NC(=O)Cc1sccc1)c2cccc(C=C
    C(O)=O)c2; OB(O)[C@@H](NC(=O)Cc1sccc1)c2
    cccc(/C=C/C(O)=O)c2; B([C@H](c1cccc(c1)\
    C=C\C(=O)O)NC(=O)Cc2cccs2)(O)O; O=C(NC(B
    (O)O)c1cccc(\C=C\C(=O)O)c1)Cc2sccc2    		 (1R)-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-1-(3-(2-CARBOXYVINYL)-PHENYL) METHYLBORONIC ACID;
    (2E)-3-(3-{(R)-(DIHYDROXYBORYL)[(2-THIENYLACETYL)AMINO]METHYL}PHENYL)ACRYLIC ACID
    36165 SM5
    CHEMBL526479
    DB08553
    ZINC000039110119    		 4 C22 H23 N5 O InChI=1S/C22H23N5O/c28-26
    -21-4-2-16-13-17(1-3-19(1
    6)21)20-14-27(18-7-11-24-
    12-8-18)25-22(20)15-5-9-2
    3-10-6-15/h1,3,5-6,9-10,1
    3-14,18,24,28H,2,4,7-8,11
    -12H2/b26-21+;
    KWEFZSZCLBHIEQ-YYADALCUSA-N    		 c1cc\2c(cc1c3cn(nc3c4ccncc4)C5CCNCC5)CC/
    C2=N\O; O/N=C/1CCc2cc(ccc/12)c3cn(nc3c4c
    cncc4)C5CCNCC5; n4c(c1ccncc1)c(c3ccc2\C(
    =N\O)CCc2c3)cn4C5CCNCC5; ON=C1CCc2cc(ccc
    12)c3cn(nc3c4ccncc4)C5CCNCC5; c1cc2c(cc1
    c3cn(nc3c4ccncc4)C5CCNCC5)CCC2=NO    		 (1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime
    36166 SM6
    ZINC000064744212    		 2 C19 H17 N3 O3 S InChI=1S/C19H17N3O3S/c1-2
    -25-19(23)18-17(14-7-8-20
    -10-16(14)26-18)21-12-4-5
    -13-11(9-12)3-6-15(13)22-
    24/h3-5,7-10,21-22,24H,2,
    6H2,1H3;
    CROUIRAPWZHAFI-UHFFFAOYSA-N    		 CCOC(=O)c1c(c2ccncc2s1)NC3=CC4=CCC(=C4C=
    C3)NO; O=C(OCC)c2sc1cnccc1c2NC=4C=CC3=C(
    NO)CC=C3C=4; CCOC(=O)c1sc2cnccc2c1NC3=CC
    4=CCC(=C4C=C3)NO    		 ethyl 3-{[1-(hydroxyamino)-2H-inden-5-yl]amino}thieno[2,3-c]pyridine-2-carboxylate
    36167 SM7
    ZINC000066166292    		 2 C23 H20 N6 InChI=1S/C23H20N6/c1-2-20
    -17(12-18-13-26-27-22(18)
    20)11-16(1)21-14-29(19-5-
    9-25-10-6-19)28-23(21)15-
    3-7-24-8-4-15/h1-4,7-8,11
    -14,19,25H,5-6,9-10H2;
    INSHJFDTYUIUOG-UHFFFAOYSA-N    		 c1cnccc1c2c(cn(n2)C3CCNCC3)C4=CC5=CC6=CN
    =NC6=C5C=C4; N6=NC=5C(C=C4C=5C=CC(c1cn(n
    c1c2ccncc2)C3CCNCC3)=C4)=C6; C1CC(CCN1)n
    2cc(C3=CC4=CC5=CN=NC5=C4C=C3)c(n2)c6ccnc
    c6    		 6-[1-(piperidin-4-yl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl]indeno[1,2-c]pyrazole
    36168 SM8
    ZINC000263620893    		 7 C46 H42 Cl N O18 InChI=1S/C46H42ClNO18/c1-
    20-16-29(51)45(61)43(60,1
    8-20)19-30(52)44-41(58)33
    -24(40(57)46(44,45)66-44)
    13-12-23(36(33)55)27-17-2
    8(38(21(2)62-27)63-22(3)4
    9)64-32(54)11-9-7-5-4-6-8
    -10-31(53)48-35-37(56)25-
    14-15-26(50)34(47)39(25)6
    5-42(35)59/h4-16,21,27-28
    ,30,38,41,50,52,55-56,58,
    60-61H,17-19H2,1-3H3,(H,4
    8,53)/b6-4+,7-5+,10-8+,11
    -9+/t21-,27-,28-,30+,38-,
    41+,43-,44+,45-,46-/m1/s1;
    PLEGMCYXNQPJNV-VHSVXIAXSA-N    		 C[CH]1O[CH](C[CH](OC(=O)C=CC=CC=CC=CC(=O
    )NC2=C(O)c3ccc(O)c(Cl)c3OC2=O)[CH]1OC(C)
    =O)c4ccc5C(=O)[C]67O[C]6([CH](O)C[C]8(O)
    CC(=CC(=O)[C]78O)C)[CH](O)c5c4O; CC1C(C(
    CC(O1)c2ccc3c(c2O)C(C45C(CC6(CC(=CC(=O)C
    6(C4(C3=O)O5)O)C)O)O)O)OC(=O)C=CC=CC=CC=
    CC(=O)NC7=C(c8ccc(c(c8OC7=O)Cl)O)O)OC(=O
    )C; Clc2c(O)ccc1C(O)=C(C(=O)Oc12)NC(=O)\
    C=C\C=C\C=C\C=C\C(=O)OC3CC(OC(C)C3OC(=O)
    C)c8ccc7C(=O)C56OC6(C(O)CC4(O)CC(=CC(=O)
    C45O)C)C(O)c7c8O; C[C@H]1O[C@H](C[C@@H](
    OC(=O)/C=C/C=C/C=C/C=C/C(=O)NC2=C(O)c3cc
    c(O)c(Cl)c3OC2=O)[C@@H]1OC(C)=O)c4ccc5C(
    =O)[C@@]67O[C@@]6([C@@H](O)C[C@]8(O)CC(=
    CC(=O)[C@]78O)C)[C@@H](O)c5c4O; C[C@@H]1
    [C@H]([C@@H](C[C@@H](O1)c2ccc3c(c2O)[C@@
    H]([C@@]45[C@H](C[C@@]6(CC(=CC(=O)[C@@]6
    ([C@]4(C3=O)O5)O)C)O)O)O)OC(=O)\C=C\C=C\
    C=C\C=C\C(=O)NC7=C(c8ccc(c(c8OC7=O)Cl)O)
    O)OC(=O)C    		 SIMOCYCLINONE D8
    36169 SM9
    ZINC000066166294    		 1 C31 H43 N5 O4 S InChI=1S/C31H43N5O4S/c1-4
    -40-18-17-36(41(38,39)29-
    24(2)9-7-10-25(29)3)20-26
    (37)19-34-15-8-13-31(21-3
    4)14-16-35(22-31)30-27-11
    -5-6-12-28(27)32-23-33-30
    /h5-7,9-12,23,26,37H,4,8,
    13-22H2,1-3H3/t26-,31+/m0
    /s1;
    ABPGHPHYGKUEIO-SUYBVONHSA-N    		 CCOCCN(CC(CN1CCCC2(C1)CCN(C2)c3c4ccccc4n
    cn3)O)S(=O)(=O)c5c(cccc5C)C; CCOCCN(C[CH
    ](O)CN1CCC[C]2(CCN(C2)c3ncnc4ccccc34)C1)
    [S](=O)(=O)c5c(C)cccc5C; O=S(=O)(c1c(ccc
    c1C)C)N(CCOCC)CC(O)CN5CCCC4(CCN(c3ncnc2c
    3cccc2)C4)C5; CCOCCN(C[C@@H](O)CN1CCC[C@
    @]2(CCN(C2)c3ncnc4ccccc34)C1)[S](=O)(=O)
    c5c(C)cccc5C; CCOCCN(C[C@H](C[N@]1CCC[C@
    ]2(C1)CC[N@@](C2)c3c4ccccc4ncn3)O)S(=O)(
    =O)c5c(cccc5C)C    		 N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(5R)-2-(quinazolin-4-yl)-2,7-diazaspiro[4.5]dec-7-yl]propyl}-2,6-dimethylbenzenesulfonamide
    36170 SMA 99 C30 H42 O7 InChI=1S/C30H42O7/c1-10-1
    8(2)13-11-12-14-22(33-6)2
    1(5)29(36-9)19(3)15-16-23
    -20(4)27(31)26-24(34-7)17
    -25(35-8)28(32)30(26)37-2
    3/h10-14,17,19,21-22,29,3
    2H,15-16H2,1-9H3/b13-11+,
    14-12?,18-10+/t19-,21+,22
    -,29-/m0/s1;
    UZHDGDDPOPDJGM-WPPYOTIYSA-N    		 C/C=C(\C)/C=C/C=C[C@@H]([C@@H](C)[C@H]([
    C@@H](C)CCC1=C(C(=O)c2c(cc(c(c2O1)O)OC)O
    C)C)OC)OC; CO[CH](C=CC=CC(C)=CC)[CH](C)[
    CH](OC)[CH](C)CCC1=C(C)C(=O)c2c(OC)cc(OC
    )c(O)c2O1; CC=C(C)C=CC=CC(C(C)C(C(C)CCC1
    =C(C(=O)c2c(cc(c(c2O1)O)OC)OC)C)OC)OC; C
    O[C@@H](\C=C\C=C\C(C)=C\C)[C@@H](C)[C@@H
    ](OC)[C@@H](C)CCC1=C(C)C(=O)c2c(OC)cc(OC
    )c(O)c2O1    		 STIGMATELLIN A
    36171 SMB
    CHEMBL1162482
    ZINC000000391203    		 2 C5 H10 O2 InChI=1S/C5H10O2/c1-3-4(2
    )5(6)7/h4H,3H2,1-2H3,(H,6
    ,7)/t4-/m0/s1;
    WLAMNBDJUVNPJU-BYPYZUCNSA-N    		 CC[C@H](C)C(=O)O; CC[CH](C)C(O)=O; CC[C@
    H](C)C(O)=O; CCC(C)C(=O)O; O=C(O)C(C)CC    		 2-METHYLBUTANOIC ACID
    36172 SMC
    CHEMBL394875
    DB02216
    ZINC000003861771    		 0 C4 H9 N O2 S InChI=1S/C4H9NO2S/c1-8-2-
    3(5)4(6)7/h3H,2,5H2,1H3,(
    H,6,7)/t3-/m0/s1;
    IDIDJDIHTAOVLG-VKHMYHEASA-N    		 CSC[C@H](N)C(O)=O; CSC[CH](N)C(O)=O; CSC
    C(C(=O)O)N; O=C(O)C(N)CSC; CSC[C@@H](C(=
    O)O)N    		 S-METHYLCYSTEINE
    36173 SMD 0 C13 H24 O10 S InChI=1S/C13H24O10S/c1-21
    -12-11(9(19)7(17)4(2-14)2
    2-12)24-13-10(20)8(18)6(1
    6)5(3-15)23-13/h4-20H,2-3
    H2,1H3/t4-,5-,6-,7-,8+,9+
    ,10+,11+,12+,13-/m1/s1;
    WAYOKHSZGNFKSX-ZEEOCKJESA-N    		 CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1S[CH]
    2O[CH](CO)[CH](O)[CH](O)[CH]2O; COC1C(C(
    C(C(O1)CO)O)O)SC2C(C(C(C(O2)CO)O)O)O; CO
    [C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)
    O)S[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO
    )O)O)O; CO[C@H]1O[C@H](CO)[C@@H](O)[C@H]
    (O)[C@@H]1S[C@H]2O[C@H](CO)[C@@H](O)[C@H
    ](O)[C@@H]2O; S(C1C(OC)OC(CO)C(O)C1O)C2O
    C(C(O)C(O)C2O)CO    		 METHYL-2-S-(ALPHA-D-MANNOPYRANOSYL)-2-THIO-ALPHA-D-MANNOPYRANOSIDE
    36174 SME
    DB02235
    ZINC000001529567    		 9 C5 H11 N O3 S InChI=1S/C5H11NO3S/c1-10(
    9)3-2-4(6)5(7)8/h4H,2-3,6
    H2,1H3,(H,7,8)/t4-,10+/m0
    /s1;
    QEFRNWWLZKMPFJ-ZXPFJRLXSA-N    		 C[S@@](=O)CC[C@@H](C(=O)O)N; C[S@@](=O)C
    C[C@H](N)C(O)=O; CS(=O)CCC(C(=O)O)N; C[S
    ](=O)CC[CH](N)C(O)=O; O=C(O)C(N)CCS(=O)C    		 METHIONINE SULFOXIDE
    36175 SMF
    ZINC000013650786    		 0 C10 H13 N O5 S InChI=1S/C10H13NO5S/c11-9
    (10(12)13)5-7-1-3-8(4-2-7
    )6-17(14,15)16/h1-4,9H,5-
    6,11H2,(H,12,13)(H,14,15,
    16)/t9-/m0/s1;
    ICCZHONAEMZRSG-VIFPVBQESA-N    		 O=S(=O)(O)Cc1ccc(cc1)CC(N)C(=O)O; c1cc(c
    cc1C[C@@H](C(=O)O)N)CS(=O)(=O)O; c1cc(cc
    c1CC(C(=O)O)N)CS(=O)(=O)O; N[CH](Cc1ccc(
    C[S](O)(=O)=O)cc1)C(O)=O; N[C@@H](Cc1ccc
    (C[S](O)(=O)=O)cc1)C(O)=O    		 4-SULFOMETHYL-L-PHENYLALANINE
    36176 SMG
    DB04511
    ZINC000002043758    		 4 C9 H15 N O5 S InChI=1S/C9H15NO5S/c1-16-
    5-4-6(9(14)15)10-7(11)2-3
    -8(12)13/h6H,2-5H2,1H3,(H
    ,10,11)(H,12,13)(H,14,15)
    /t6-/m1/s1;
    CZFFMUMOBDIXJU-ZCFIWIBFSA-N    		 CSCC[C@H](C(=O)O)NC(=O)CCC(=O)O; O=C(NC(
    C(=O)O)CCSC)CCC(=O)O; CSCC[CH](NC(=O)CCC
    (O)=O)C(O)=O; CSCCC(C(=O)O)NC(=O)CCC(=O)
    O; CSCC[C@@H](NC(=O)CCC(O)=O)C(O)=O    		 N-SUCCINYL METHIONINE
    36177 SMH
    ZINC000064744214    		 1 C28 H38 N2 O7 S InChI=1S/C28H38N2O7S/c1-4
    -36-14-13-30(38(34,35)27-
    20(2)7-5-8-21(27)3)18-23(
    32)17-29-12-6-11-28(19-29
    )16-25(33)24-15-22(31)9-1
    0-26(24)37-28/h5,7-10,15,
    23,31-32H,4,6,11-14,16-19
    H2,1-3H3/t23-,28+/m0/s1;
    ONZIIEDMJXLRAD-NEKDWFFYSA-N    		 CCOCCN(CC(CN1CCCC2(C1)CC(=O)c3cc(ccc3O2)
    O)O)S(=O)(=O)c4c(cccc4C)C; CCOCCN(C[C@@H
    ](O)CN1CCC[C@]2(C1)CC(=O)c3cc(O)ccc3O2)[
    S](=O)(=O)c4c(C)cccc4C; O=S(=O)(c1c(cccc
    1C)C)N(CCOCC)CC(O)CN4CCCC3(Oc2c(cc(O)cc2
    )C(=O)C3)C4; CCOCCN(C[C@H](C[N@]1CCC[C@]
    2(C1)CC(=O)c3cc(ccc3O2)O)O)S(=O)(=O)c4c(
    cccc4C)C; CCOCCN(C[CH](O)CN1CCC[C]2(C1)C
    C(=O)c3cc(O)ccc3O2)[S](=O)(=O)c4c(C)cccc
    4C    		 N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(2R)-6-hydroxy-4-oxo-3,4-dihydro-1'H-spiro[chromene-2,3'-piperidin]-1'-yl]propyl}-2,6-dimethylbenzenesulfonamide
    36178 SMI
    ZINC000058650817    		 3 C14 H26 N2 O8 InChI=1S/C14H26N2O8/c1-5-
    4-13(19,20)14(21)12(22-5)
    23-11-9(18)6(15-2)8(17)7(
    16-3)10(11)24-14/h5-12,15
    -21H,4H2,1-3H3/t5-,6-,7+,
    8+,9+,10-,11-,12+,14-/m1/
    s1;
    JEBSYFSDBYNEEU-GOZOPVAMSA-N    		 CC1CC(C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)
    O)(O)O; C[C@@H]1CC([C@]2([C@@H](O1)O[C@@
    H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)N
    C)O)NC)O)O)(O)O; CN[C@@H]1[C@H](O)[C@H](
    NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3(O)
    O)O[C@@H]2[C@H]1O; O1C3C(OC2(O)C1OC(C)CC
    2(O)O)C(NC)C(O)C(NC)C3O; CN[CH]1[CH](O)[
    CH](NC)[CH]2O[C]3(O)[CH](O[CH](C)CC3(O)O
    )O[CH]2[CH]1O    		 SPECTINOMYCIN;
    (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-2-methyl-6,8-bis(methylamino)hexahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4,4,4a,7,9(3H,10aH)-pentol
    36179 SMK
    CHEMBL574027
    ZINC000039205347    		 6 C29 H39 N5 O3 InChI=1S/C29H39N5O3/c1-2-
    23(31)27(35)33-26-21(17-1
    8-30)13-14-22-15-16-24(34
    (22)29(26)37)28(36)32-25(
    19-9-5-3-6-10-19)20-11-7-
    4-8-12-20/h3-12,21-26H,2,
    13-18,30-31H2,1H3,(H,32,3
    6)(H,33,35)/t21-,22+,23+,
    24+,26+/m1/s1;
    KQHWCFZCUNTTCW-VEGWMBEDSA-N    		 CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NC(c3c
    cccc3)c4ccccc4)CCN)N; CC[C@@H](C(=O)N[C@
    H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(
    c3ccccc3)c4ccccc4)CCN)N; CC[C@H](N)C(=O)
    N[C@H]1[C@@H](CCN)CC[C@H]2CC[C@H](N2C1=O
    )C(=O)NC(c3ccccc3)c4ccccc4; CC[CH](N)C(=
    O)N[CH]1[CH](CCN)CC[CH]2CC[CH](N2C1=O)C(
    =O)NC(c3ccccc3)c4ccccc4; O=C(NC(c1ccccc1
    )c2ccccc2)C4N3C(=O)C(NC(=O)C(N)CC)C(CCC3
    CC4)CCN    		 (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(2-aminoethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
    36180 SML
    CHEMBL116841
    ZINC000000165307    		 0 C7 H8 O2 S InChI=1S/C7H8O2S/c1-10(8,
    9)7-5-3-2-4-6-7/h2-6H,1H3;
    JCDWETOKTFWTHA-UHFFFAOYSA-N    		 C[S](=O)(=O)c1ccccc1; sulfone; CS(=O)(=O
    )c1ccccc1    		 PHENYL METHYL SULFONE
    36181 SMM 18 C16 H26 N6 O5 S InChI=1S/C16H26N6O5S/c1-2
    6-16(25)8(17)3-4-28(2)5-9
    -11(23)12(24)15(27-9)22-7
    -21-10-13(18)19-6-20-14(1
    0)22/h6-9,11-12,15,23-24,
    28H,3-5,17H2,1-2H3,(H2,18
    ,19,20)/t8-,9+,11+,12+,15
    +/m0/s1;
    NAKVRMNIKCRDOL-OPYVMVOTSA-N    		 COC(=O)C(CCS(C)CC1C(C(C(O1)n2cnc3c2ncnc3
    N)O)O)N; COC(=O)[C@H](CC[S@H](C)C[C@@H]1
    [C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
    )N; COC(=O)[CH](N)CC[SH](C)C[CH]1O[CH]([
    CH](O)[CH]1O)n2cnc3c(N)ncnc23; COC(=O)[C
    @@H](N)CC[SH](C)C[C@H]1O[C@H]([C@H](O)[C
    @@H]1O)n2cnc3c(N)ncnc23; O=C(OC)C(N)CCS(
    C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O    		 S-ADENOSYLMETHIONINE METHYL ESTER
    36182 SMN
    CHEMBL58910
    DB03357
    ZINC000000000036    		 8 C8 H8 O3 InChI=1S/C8H8O3/c9-7(8(10
    )11)6-4-2-1-3-5-6/h1-5,7,
    9H,(H,10,11)/t7-/m0/s1;
    IWYDHOAUDWTVEP-ZETCQYMHSA-N    		 O[CH](C(O)=O)c1ccccc1; O[C@H](C(O)=O)c1c
    cccc1; O=C(O)C(O)c1ccccc1; c1ccc(cc1)[C@
    @H](C(=O)O)O; c1ccc(cc1)C(C(=O)O)O    		 (S)-MANDELIC ACID
    36183 SMO 0 Mo O2 S InChI=1S/Mo.2O.S;
    BSDYLDOYZVCHEU-UHFFFAOYSA-N    		 O=[Mo](=O)=S DIOXOSULFIDOMOLYBDENUM(VI) ION
    36184 SMP
    ZINC000033504876    		 0 C11 H16 N5 O5 P InChI=1S/C11H16N5O5P/c1-2
    2(18,19)20-3-7-6(17)2-8(2
    1-7)16-5-15-9-10(12)13-4-
    14-11(9)16/h4-8,17H,2-3H2
    ,1H3,(H,18,19)(H2,12,13,1
    4)/t6-,7+,8+/m0/s1;
    YNCYIAAXFUCITC-XLPZGREQSA-N    		 C[P@@](=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)n
    2cnc3c2ncnc3N)O; C[P](O)(=O)OC[CH]1O[CH]
    (C[CH]1O)n2cnc3c(N)ncnc23; C[P@](O)(=O)O
    C[C@H]1O[C@H](C[C@@H]1O)n2cnc3c(N)ncnc23
    ; O=P(O)(OCC3OC(n2cnc1c(ncnc12)N)CC3O)C;
    CP(=O)(O)OCC1C(CC(O1)n2cnc3c2ncnc3N)O    		 2'-DEOXY-ADENOSINE-5'-SP-MONOMETHYLPHOSPHONATE
    36185 SMQ
    ZINC000098209414    		 4 C37 H38 O15 InChI=1S/C37H38O15/c1-18-
    14-25(39)36(48)34(47,16-1
    8)17-26(40)35-33(46)29-22
    (32(45)37(35,36)52-35)13-
    12-21(30(29)44)23-15-24(3
    1(19(2)49-23)50-20(3)38)5
    1-28(43)11-9-7-5-4-6-8-10
    -27(41)42/h4-14,19,23-24,
    26,31,33,40,44,46-48H,15-
    17H2,1-3H3,(H,41,42)/b6-4
    +,7-5+,10-8+,11-9+/t19-,2
    3-,24-,26+,31-,33+,34-,35
    +,36-,37-/m1/s1;
    FTHVOUWMLYLIFE-WSOZGFGQSA-N    		 CC1C(C(CC(O1)c2ccc3c(c2O)C(C45C(CC6(CC(=
    CC(=O)C6(C4(C3=O)O5)O)C)O)O)O)OC(=O)C=CC
    =CC=CC=CC(=O)O)OC(=O)C; C[CH]1O[CH](C[CH
    ](OC(=O)C=CC=CC=CC=CC(O)=O)[CH]1OC(C)=O)
    c2ccc3C(=O)[C]45O[C]4([CH](O)C[C]6(O)CC(
    =CC(=O)[C]56O)C)[CH](O)c3c2O; O=C(O)CCCC
    CCCCC(=O)OC1CC(OC(C)C1OC(=O)C)c6ccc5C(=O
    )C34OC4(C(O)CC2(O)CC(=CC(=O)C23O)C)C(O)c
    5c6O; C[C@@H]1[C@H]([C@@H](C[C@@H](O1)c2
    ccc3c(c2O)[C@@H]([C@@]45[C@H](C[C@@]6(CC
    (=CC(=O)[C@@]6([C@]4(C3=O)O5)O)C)O)O)O)O
    C(=O)C=C\C=C\C=C\C=C\C(=O)O)OC(=O)C; C[C
    @H]1O[C@H](C[C@@H](OC(=O)\C=C\C=C\C=C\C=
    C\C(O)=O)[C@@H]1OC(C)=O)c2ccc3C(=O)[C@@]
    45O[C@@]4([C@@H](O)C[C@]6(O)CC(=CC(=O)[C
    @]56O)C)[C@@H](O)c3c2O    		 SIMOCYCLINONE C4
    36186 SMR
    ZINC000064744145    		 1 C29 H40 N4 O5 S InChI=1S/C29H40N4O5S/c1-4
    -37-16-15-33(39(35,36)28-
    21(2)7-5-8-22(28)3)19-23(
    34)18-32-14-6-12-29(20-32
    )13-11-24-25-17-30-31-26(
    25)9-10-27(24)38-29/h5,7-
    10,17,23,34H,4,6,11-16,18
    -20H2,1-3H3,(H,30,31)/t23
    -,29+/m0/s1;
    ZSKFBGIRLVOQAD-MUAVYFROSA-N    		 CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCc3c(O2)c
    cc4[nH]ncc34)C1)[S](=O)(=O)c5c(C)cccc5C;
    CCOCCN(C[CH](O)CN1CCC[C]2(CCc3c(O2)ccc4
    [nH]ncc34)C1)[S](=O)(=O)c5c(C)cccc5C; CC
    OCCN(CC(CN1CCCC2(C1)CCc3c(ccc4c3cn[nH]4)
    O2)O)S(=O)(=O)c5c(cccc5C)C; CCOCC[N@@](C
    [C@H](C[N@]1CCC[C@]2(C1)CCc3c(ccc4c3cn[n
    H]4)O2)O)S(=O)(=O)c5c(cccc5C)C; O=S(=O)(
    c1c(cccc1C)C)N(CCOCC)CC(O)CN5CCCC4(Oc3c(
    c2cnnc2cc3)CC4)C5    		 N-{(2S)-3-[(3S)-8',9'-dihydro-1H,3'H-spiro[piperidine-3,7'-pyrano[3,2-e]indazol]-1-yl]-2-hydroxypropyl}-N-(2-ethoxyethyl)-2,6-dimethylbenzenesulfonamide
    36187 SMS
    CHEMBL417656
    DB02894
    ZINC000014277355    		 1 C9 H15 N O10 S2 InChI=1S/C9H15NO10S2/c1-8
    (2)17-7-6-5(18-22(13,14)1
    9-6)3-15-9(7,20-8)4-16-21
    (10,11)12/h5-7H,3-4H2,1-2
    H3,(H2,10,11,12)/t5-,6-,7
    +,9+/m1/s1;
    GGOAQSGCBDRTHT-JAKMQLQISA-N    		 O=S(=O)(OCC12OCC3OS(=O)(=O)OC3C2OC(O1)(C
    )C)N; CC1(C)O[C@H]2[C@@H]3O[S](=O)(=O)O[
    C@@H]3CO[C@@]2(CO[S](N)(=O)=O)O1; CC1(O[
    C@H]2[C@H]3[C@@H](CO[C@]2(O1)COS(=O)(=O)
    N)OS(=O)(=O)O3)C; CC1(OC2C3C(COC2(O1)COS
    (=O)(=O)N)OS(=O)(=O)O3)C; CC1(C)O[CH]2[C
    H]3O[S](=O)(=O)O[CH]3CO[C]2(CO[S](N)(=O)
    =O)O1    		 SULFAMIC ACID 2,3-O-(1-METHYLETHYLIDENE)-4,5-O-SULFONYL-BETA-FRUCTOPYRANOSE ESTER
    36188 SMT
    ZINC000058638612    		 0 C13 H21 N2 O9 P S InChI=1S/C13H21N2O9PS/c1-
    7-5-15(13(18)14-11(7)17)1
    2-10(22-3-4-26-2)9(16)8(2
    4-12)6-23-25(19,20)21/h5,
    8-10,12,16H,3-4,6H2,1-2H3
    ,(H,14,17,18)(H2,19,20,21
    )/t8-,9-,10-,12-/m1/s1;
    JQQIRBYIPIMLTK-DNRKLUKYSA-N    		 CSCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH
    ]1N2C=C(C)C(=O)NC2=O; CC1=CN(C(=O)NC1=O)
    C2C(C(C(O2)COP(=O)(O)O)O)OCCSC; CC1=CN(C
    (=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C
    OP(=O)(O)O)O)OCCSC; CSCCO[C@@H]1[C@H](O)
    [C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O
    )NC2=O; P(=O)(O)(O)OCC1OC(C(C1O)OCCSC)N2
    C(=O)NC(=O)C(C)=C2    		 2'-[(METHYLTHIO)ETHYLOXY]-THYMIDINE-5'-MONOPHOSPHATE
    36189 SMU 2 C32 H20 Mn N4 InChI=1S/C32H20N4.Mn/c1-3
    -7-21(8-4-1)31-27-15-11-2
    3(33-27)19-25-13-17-29(35
    -25)32(22-9-5-2-6-10-22)3
    0-18-14-26(36-30)20-24-12
    -16-28(31)34-24;/h1-20H;/
    q-2;+4/b23-19-,24-20-,25-
    19-,26-20-,31-27-,31-28-,
    32-29-,32-30-;;
    DJKZAHBUCCSCPB-RIEOGESVSA-N    		 c1ccc(cc1)C2=C3C=CC4=[N+]3[Mn]56n7c(ccc2
    7)C=C8C=CC(=[N+]58)C(=C9C=CC(=C4)[N]69)c
    %10ccccc%10; c1ccc(cc1)C2=C3C=CC4=[N@+]3
    [Mn@@]56n7c(ccc27)C=C8C=CC(=[N@+]58)C(=C
    9C=CC(=C4)[N@@]69)c%10ccccc%10; c1ccc(cc
    1)c2c3ccc4n3[Mn]56n7c(ccc7c(c8[n+]5c(c4)
    C=C8)c9ccccc9)cc1[n+]6c2C=C1; c45ccc6C(c
    1ccccc1)=C7C=CC=8C=C2N9C(C=C2)=C(C3=[N+]
    (C(C=C3)=C4)[Mn]9(n56)[N+]7=8)c%10ccccc%
    10    		 [5,15-diphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]manganese
    36190 SMV
    CHEMBL2441348
    ZINC000000166060    		 1 C5 H5 N S2 InChI=1S/C5H5NS2/c6-5(7)4
    -2-1-3-8-4/h1-3H,(H2,6,7);
    HDXYHAPUCGQOBX-UHFFFAOYSA-N    		 NC(=S)c1sccc1; c1cc(sc1)C(=S)N thiophene-2-carbothioamide
    36191 SMW 1 C51 H92 N4 O18 P2 InChI=1S/C51H92N4O18P2/c1
    -3-5-7-9-11-13-15-17-19-2
    1-23-25-27-29-31-33-45(56
    )67-37-41(71-46(57)34-32-
    30-28-26-24-22-20-18-16-1
    4-12-10-8-6-4-2)38-69-75(
    65,66,70-39-42(52)50(60)6
    1)73-74(63,64)68-40-43-47
    (58)48(59)49(72-43)55-36-
    35-44(53)54-51(55)62/h17-
    20,35-36,41-43,47-49,58-5
    9,65-66H,3-16,21-34,37-40
    ,52H2,1-2H3,(H,60,61)(H,6
    3,64)(H2,53,54,62)/b19-17
    -,20-18-/t41-,42+,43-,47-
    ,48-,49-/m1/s1;
    SMGJVPWANUHLFX-OTXLWCCGSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(O)(O)(OCC
    (C(=O)O)N)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=
    NC2=O)N)O)O)OC(=O)CCCCCCCC=CCCCCCCCC; CC
    CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(O)(O)
    (OC[C@@H](C(=O)O)N)OP(=O)(O)OC[C@@H]1[C@
    H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O
    C(=O)CCCCCCC/C=C\CCCCCCCC; CCCCCCCCC=CCC
    CCCCCC(=O)OC[CH](CO[P](O)(O)(OC[CH](N)C(
    O)=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]
    1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCC=CCCCCC
    CCC; CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO
    [P](O)(O)(OC[C@H](N)C(O)=O)O[P](O)(=O)OC
    [C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC
    2=O)N)OC(=O)CCCCCCC\C=C/CCCCCCCC    		 (2S)-2-amino-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-dihydroxy-lambda^5-phosphanyl]oxy-propanoic acid;
    (2~{S})-2-azanyl-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[(2~{R})-2,3-bis[[(~{Z})-octadec-9-enoyl]oxy]propoxy]-bis(oxidanyl)-$l^{5}-phosphanyl]oxy-propanoic acid
    36192 SMX
    CHEMBL1146
    DB01326
    ZINC000003830394    		 4 C18 H18 N6 O5 S2 InChI=1S/C18H18N6O5S2/c1-
    23-18(20-21-22-23)31-8-10
    -7-30-16-11(15(27)24(16)1
    2(10)17(28)29)19-14(26)13
    (25)9-5-3-2-4-6-9/h2-6,11
    ,13,16,25H,7-8H2,1H3,(H,1
    9,26)(H,28,29)/t11-,13-,1
    6-/m1/s1;
    OLVCFLKTBJRLHI-AXAPSJFSSA-N    		 Cn1nnnc1SCC2=C(N3[CH](SC2)[CH](NC(=O)[CH
    ](O)c4ccccc4)C3=O)C(O)=O; Cn1c(nnn1)SCC2
    =C(N3[C@@H]([C@@H](C3=O)NC(=O)C(c4ccccc4
    )O)SC2)C(=O)O; Cn1nnnc1SCC2=C(N3[C@H](SC
    2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(O)
    =O; Cn1c(nnn1)SCC2=C(N3C(C(C3=O)NC(=O)C(
    c4ccccc4)O)SC2)C(=O)O; O=C(O)C=2N4C(=O)C
    (NC(=O)C(O)c1ccccc1)C4SCC=2CSc3nnnn3C    		 (6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;
    CEFAMANDOLE, free form
    36193 SMY
    CHEMBL1235979
    ZINC000058655518    		 3 C22 H26 N6 O S InChI=1S/C22H26N6OS/c1-14
    -20-19(12-30-14)25-13-26-
    21(20)27-6-8-28(9-7-27)22
    (29)17(23)10-15-11-24-18-
    5-3-2-4-16(15)18/h2-5,11,
    13-14,17,24H,6-10,12,23H2
    ,1H3/t14-,17+/m0/s1;
    JGLUXTFIRPYAQV-WMLDXEAASA-N    		 C[C@@H]1SCc2ncnc(N3CCN(CC3)C(=O)[C@H](N)
    Cc4c[nH]c5ccccc45)c12; O=C(N3CCN(c1ncnc2
    c1C(SC2)C)CC3)C(N)Cc5c4ccccc4nc5; C[C@H]
    1c2c(ncnc2N3CCN(CC3)C(=O)[C@@H](Cc4c[nH]
    c5c4cccc5)N)CS1; CC1c2c(ncnc2N3CCN(CC3)C
    (=O)C(Cc4c[nH]c5c4cccc5)N)CS1; C[CH]1SCc
    2ncnc(N3CCN(CC3)C(=O)[CH](N)Cc4c[nH]c5cc
    ccc45)c12    		 (2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine
    36194 SMZ
    CHEMBL106516
    ZINC000006019622    		 2 C7 H15 N3 O2 S InChI=1S/C7H15N3O2S/c1-13
    -7(9)10-4-2-3-5(8)6(11)12
    /h5H,2-4,8H2,1H3,(H2,9,10
    )(H,11,12)/t5-/m0/s1;
    NGVMVBQRKZPFLB-YFKPBYRVSA-N    		 [H]/N=C(/NCCC[C@@H](C(=O)O)N)\SC; CSC(=N
    )NCCC[CH](N)C(O)=O; CSC(=N)NCCC[C@H](N)C
    (O)=O; O=C(O)C(N)CCCNC(=[N@H])SC; [H]N=C
    (NCCCC(C(=O)O)N)SC    		 N~5~-[(E)-imino(methylsulfanyl)methyl]-L-ornithine;
    S-methyl-L-thiocitrulline
    36195 SN0
    DB08554    		 22 C9 H15 N O5 InChI=1S/C9H15NO5/c1-2-3-
    6(9(14)15)10-7(11)4-5-8(1
    2)13/h6H,2-5H2,1H3,(H,10,
    11)(H,12,13)(H,14,15)/t6-
    /m0/s1;
    HRAPDLBXHOBAKA-LURJTMIESA-N    		 CCC[C@H](NC(=O)CCC(O)=O)C(O)=O; CCCC(C(=
    O)O)NC(=O)CCC(=O)O; CCC[C@@H](C(=O)O)NC(
    =O)CCC(=O)O; O=C(NC(C(=O)O)CCC)CCC(=O)O;
    CCC[CH](NC(=O)CCC(O)=O)C(O)=O    		 N-(3-CARBOXYPROPANOYL)-L-NORVALINE
    36196 SN1
    CHEMBL1235981
    DB01704
    ZINC000002043461    		 1 C9 H8 O4 InChI=1S/C9H8O4/c10-7-3-1
    -6(8(11)5-7)2-4-9(12)13/h
    1-5,10-11H,(H,12,13)/b4-2
    +;
    HGEFWFBFQKWVMY-DUXPYHPUSA-N    		 c1cc(c(cc1O)O)C=CC(=O)O; OC(=O)C=Cc1ccc(
    O)cc1O; OC(=O)\C=C\c1ccc(O)cc1O; O=C(O)/
    C=C/c1ccc(O)cc1O; c1cc(c(cc1O)O)\C=C\C(=
    O)O    		 2,4-DIHYDROXY-TRANS CINNAMIC ACID
    36197 SN2
    CHEMBL281812
    DB03228
    ZINC000003930679    		 3 C11 H12 Cl2 N4 O5 InChI=1S/C11H12Cl2N4O5/c1
    2-1-3-15(4-2-13)9-5-7(11(
    14)18)8(16(19)20)6-10(9)1
    7(21)22/h5-6H,1-4H2,(H2,1
    4,18);
    DQMALWRRERBILB-UHFFFAOYSA-N    		 c1c(c(cc(c1N(CCCl)CCCl)[N+](=O)[O-])[N+]
    (=O)[O-])C(=O)N; [O-][N+](=O)c1c(cc(N(CC
    Cl)CCCl)c(c1)[N+]([O-])=O)C(=O)N; NC(=O)
    c1cc(N(CCCl)CCCl)c(cc1[N+]([O-])=O)[N+](
    [O-])=O    		 5-[BIS-2(CHLORO-ETHYL)-AMINO]-2,4-DINTRO-BENZAMIDE
    36198 SN3
    ZINC000058638570    		 1 C26 H43 Cl N6 O10 S InChI=1S/C26H43ClN6O10S/c
    1-13(2)21(27)22(31-24(37)
    20(42-3)12-43-44(39,40)41
    )25(38)33-16-10-19(35)18(
    34)9-15(16)8-17(33)23(36)
    30-6-4-14-5-7-32(11-14)26
    (28)29/h5,13,15-22,34-35H
    ,4,6-12H2,1-3H3,(H3,28,29
    )(H,30,36)(H,31,37)(H,39,
    40,41)/t15-,16+,17+,18+,1
    9+,20-,21-,22-/m1/s1;
    BVKDJAALSHFQTE-WNZJUFNWSA-N    		 O=S(=O)(O)OCC(OC)C(=O)NC(C(=O)N2C(C(=O)N
    CCC1=CCN(C(=[N@H])N)C1)CC3CC(O)C(O)CC23)
    C(Cl)C(C)C; CO[CH](CO[S](O)(=O)=O)C(=O)N
    [CH]([CH](Cl)C(C)C)C(=O)N1[CH]2C[CH](O)[
    CH](O)C[CH]2C[CH]1C(=O)NCCC3=CCN(C3)C(N)
    =N; [H]/N=C(\N)/N1CC=C(C1)CCNC(=O)[C@@H]
    2C[C@@H]3C[C@@H]([C@H](C[C@@H]3N2C(=O)[C
    @@H]([C@@H](C(C)C)Cl)NC(=O)[C@@H](COS(=O
    )(=O)O)OC)O)O; CC(C)C(C(C(=O)N1C2CC(C(CC
    2CC1C(=O)NCCC3=CCN(C3)C(=N)N)O)O)NC(=O)C
    (COS(=O)(=O)O)OC)Cl; CO[C@H](CO[S](O)(=O
    )=O)C(=O)N[C@H]([C@H](Cl)C(C)C)C(=O)N1[C
    @H]2C[C@H](O)[C@@H](O)C[C@H]2C[C@H]1C(=O
    )NCCC3=CCN(C3)C(N)=N    		 (R)-3-((2S,3R)-1-((2S,3AR,5S,6S,7AS)-2-(2-(1-CARBAMIMIDOYL-2,5-DIHYDRO-1H-PYRROL-3-YL)ETHYLCARBAMOYL)-5,6-DIHYDROXYOCTA HYDRO-1H-INDOL-1-YL)-3-CHLORO-4-METHYL-1-OXOPENTAN-2-YLAMINO)-2-METHOXY-3-OXOPROPYL HYDROGEN SULFATE;
    CHLORODYSINOSIN
    36199 SN4
    ZINC000000124413    		 1 C7 H8 N2 O S InChI=1S/C7H8N2OS/c1-10-6
    -3-2-5(4-9-6)7(8)11/h2-4H
    ,1H3,(H2,8,11);
    YAKXWVMVPOHRGZ-UHFFFAOYSA-N    		 COc1ccc(cn1)C(N)=S; COc1ccc(cn1)C(=S)N 6-methoxypyridine-3-carbothioamide
    36200 SN5
    ZINC000013510277    		 6 C8 H15 N O5 S InChI=1S/C8H15NO5S/c1-3(1
    5)9-5-7(12)6(11)4(2-10)14
    -8(5)13/h4-8,10-13H,2H2,1
    H3,(H,9,15)/t4-,5-,6-,7-,
    8-/m1/s1;
    BIHKKHHUWVSGSD-FMDGEEDCSA-N    		 CC(=S)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)
    [C@@H]1O; S=C(NC1C(O)C(O)C(OC1O)CO)C; CC
    (=S)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)
    CO)O)O; CC(=S)NC1C(C(C(OC1O)CO)O)O; CC(=
    S)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O    		 2-deoxy-2-(ethanethioylamino)-beta-D-glucopyranose;
    N-ethanethioyl-beta-D-glucosamine;
    2-deoxy-2-(ethanethioylamino)-beta-D-glucose;
    2-deoxy-2-(ethanethioylamino)-D-glucose;
    2-deoxy-2-(ethanethioylamino)-glucose
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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