Home Research COVID-19 Services Publications People Teaching Job Opening News Forum --> -->
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

BioLiP

Search Ligand

Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

Browse Ligand

  • 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 ";".

    • << < 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 > >>
    Go to page
    [Click to hide 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).

    • yangzhanglabumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218