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 ";".

    • << < 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 > >>
    Go to page
    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    36401 SSU 0 C9 H13 N2 O8 P S InChI=1S/C9H13N2O8PS/c12-
    5-1-2-11(9(15)10-5)8-7(14
    )6(13)4(19-8)3-18-20(16,1
    7)21/h1-2,4,6-8,13-14H,3H
    2,(H,10,12,15)(H2,16,17,2
    1)/t4-,6-,7-,8-/m1/s1;
    NSEBKRRODBXALJ-XVFCMESISA-N    		 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=S)(O)O)
    O)O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)
    =S)N2C=CC(=O)NC2=O; O=C1NC(=O)N(C=C1)C2O
    C(C(O)C2O)COP(=S)(O)O; C1=CN(C(=O)NC1=O)
    [C@H]2[C@@H]([C@@H]([C@H](O2)COP(=S)(O)O
    )O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[
    P](O)(O)=S)N2C=CC(=O)NC2=O    		 URIDINE-5'-PHOSPHOROTHIOATE;
    SP-SULFUR-SUBSTITUTED URIDINE
    36402 SSV
    ZINC000058649352    		 1 C15 H18 O InChI=1S/C15H18O/c1-3-4-5
    -6-7-8-9-10-11-12-13-14-1
    5(2)16/h3-14H,1-2H3/b4-3+
    ,6-5+,8-7+,10-9+,12-11+,1
    4-13+;
    IKKRHADMXZRWGK-IDFWPVMJSA-N    		 O=C(\C=C\C=C\C=C\C=C\C=C\C=C\C)C; C\C=C\
    C=C\C=C\C=C\C=C\C=C\C(=O)C; C/C=C/C=C/C=
    C/C=C/C=C/C=C/C(C)=O; CC=CC=CC=CC=CC=CC=
    CC(=O)C; CC=CC=CC=CC=CC=CC=CC(C)=O    		 (3E,5E,7E,9E,11E,13E)-pentadeca-3,5,7,9,11,13-hexaen-2-one
    36403 SSW
    CHEMBL5078659    		 1 C12 H7 F3 N4 O2 S InChI=1S/C12H7F3N4O2S/c13
    -12(14,15)21-7-2-1-3-8(6-
    7)22-10-5-4-9-16-17-11(20
    )19(9)18-10/h1-6H,(H,17,2
    0);
    SFULZVNQBHXFMN-UHFFFAOYSA-N    		 FC(F)(F)Oc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
    ; c1cc(cc(c1)SC2=NN3C(=NNC3=O)C=C2)OC(F)
    (F)F    		 6-((3-(trifluoromethoxy)phenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one;
    6-[3-(trifluoromethyloxy)phenyl]sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one;
    6-[3-(trifluoromethyloxy)phenyl]sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
    36404 SSX 1 C14 H19 N3 O S InChI=1S/C14H19N3OS/c1-8(
    7-15)5-9-3-4-11(18-2)13-1
    0(9)6-12(19-13)14(16)17/h
    3-4,6,8H,5,7,15H2,1-2H3,(
    H3,16,17)/t8-/m1/s1;
    HWNLBEKYMLWJTF-MRVPVSSYSA-N    		 COc1ccc(C[CH](C)CN)c2cc(sc12)C(N)=N; COc
    1ccc(C[C@@H](C)CN)c2cc(sc12)C(N)=N; [H]/
    N=C(/c1cc2c(ccc(c2s1)OC)C[C@@H](C)CN)\N;
    CC(Cc1ccc(c2c1cc(s2)C(=N)N)OC)CN    		 4-[(2~{R})-3-azanyl-2-methyl-propyl]-7-methoxy-1-benzothiophene-2-carboximidamide
    36405 SSY
    ZINC000000035855    		 2 C10 H8 F3 N O2 InChI=1S/C10H8F3NO2/c1-6(
    15)7-3-2-4-8(5-7)14-9(16)
    10(11,12)13/h2-5H,1H3,(H,
    14,16);
    QJIHIZOVLAWHFM-UHFFFAOYSA-N    		 CC(=O)c1cccc(c1)NC(=O)C(F)(F)F; CC(=O)c1
    cccc(NC(=O)C(F)(F)F)c1    		 ~{N}-(3-ethanoylphenyl)-2,2,2-tris(fluoranyl)ethanamide
    36406 ST0
    CHEMBL4581360
    ZINC000057876638    		 2 C10 H19 N O3 S InChI=1S/C10H19NO3S/c12-1
    5(13,10-5-7-14-8-6-10)11-
    9-3-1-2-4-9/h9-11H,1-8H2;
    SVSOJZPVHKCFPK-UHFFFAOYSA-N    		 C1CCC(C1)NS(=O)(=O)C2CCOCC2; O=[S](=O)(N
    C1CCCC1)C2CCOCC2; O=S(=O)(NC1CCCC1)C1CCO
    CC1    		 N-cyclopentyloxane-4-sulfonamide
    36407 ST1
    CHEMBL324455
    DB08570
    ZINC000003833968    		 3 C9 H8 N2 O6 InChI=1S/C9H8N2O6/c1-4(12
    )10-8-6(11(16)17)2-5(9(14
    )15)3-7(8)13/h2-3,13H,1H3
    ,(H,10,12)(H,14,15);
    JIDRTCHFBHJIDG-UHFFFAOYSA-N    		 CC(=O)Nc1c(cc(cc1O)C(=O)O)[N+](=O)[O-];
    CC(=O)Nc1c(O)cc(cc1[N+]([O-])=O)C(O)=O;
    [O-][N+](=O)c1cc(cc(O)c1NC(=O)C)C(=O)O    		 4-(ACETYLAMINO)-3-HYDROXY-5-NITROBENZOIC ACID
    36408 ST2
    CHEMBL109005
    DB08571
    ZINC000003581100    		 2 C9 H10 N2 O4 InChI=1S/C9H10N2O4/c1-4(1
    2)11-8-6(10)2-5(9(14)15)3
    -7(8)13/h2-3,13H,10H2,1H3
    ,(H,11,12)(H,14,15);
    CALDTVBHJMBRTM-UHFFFAOYSA-N    		 CC(=O)Nc1c(N)cc(cc1O)C(O)=O; O=C(O)c1cc(
    O)c(NC(=O)C)c(c1)N; CC(=O)Nc1c(cc(cc1O)C
    (=O)O)N    		 4-(ACETYLAMINO)-5-AMINO-3-HYDROXYBENZOIC ACID
    36409 ST3
    CHEMBL109162
    DB02268    		 2 C9 H10 N2 O3 InChI=1S/C9H10N2O3/c1-5(1
    2)11-8-3-2-6(9(13)14)4-7(
    8)10/h2-4H,10H2,1H3,(H,11
    ,12)(H,13,14);
    MJMLUICFHWSBQZ-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1N)C(O)=O; CC(=O)Nc1ccc(c
    c1N)C(=O)O; O=C(O)c1cc(N)c(NC(=O)C)cc1    		 4-(ACETYLAMINO)-3-AMINO BENZOIC ACID
    36410 ST4
    DB03342
    ZINC000019328706    		 1 C10 H14 N4 O3 InChI=1S/C10H14N4O3/c1-5(
    15)13-7-3-2-6(9(16)17)4-8
    (7)14-10(11)12/h2-4,10,14
    H,11-12H2,1H3,(H,13,15)(H
    ,16,17);
    HIXHCUDMJUERSJ-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1NC(N)N)C(O)=O; CC(=O)Nc1
    ccc(cc1NC(N)N)C(=O)O; O=C(O)c1cc(NC(N)N)
    c(cc1)NC(=O)C    		 4-(ACETYLAMINO)-3-GUANIDINOBENZOIC ACID
    36411 ST5
    CHEMBL327097
    DB04565
    ZINC000003581157    		 2 C11 H12 N2 O5 InChI=1S/C11H12N2O5/c1-6(
    15)12-8-3-2-7(11(17)18)4-
    9(8)13-10(16)5-14/h2-4,14
    H,5H2,1H3,(H,12,15)(H,13,
    16)(H,17,18);
    CRHJDPGLFDNPOA-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1NC(=O)CO)C(=O)O; O=C(Nc1
    cc(ccc1NC(=O)C)C(=O)O)CO; CC(=O)Nc1ccc(c
    c1NC(=O)CO)C(O)=O    		 4-(ACETYLAMINO)-3-[(HYDROXYACETYL)AMINO]BENZOIC ACID
    36412 ST6
    DB02829    		 2 C11 H14 N3 O4 InChI=1S/C11H13N3O4/c1-6(
    15)13-8-3-2-7(11(17)18)4-
    9(8)14-10(16)5-12/h2-4H,5
    ,12H2,1H3,(H,13,15)(H,14,
    16)(H,17,18)/p+1;
    FJGXEWVOOHZQDN-UHFFFAOYSA-O    		 O=C(Nc1cc(ccc1NC(=O)C)C(=O)O)C[NH3+]; CC
    (=O)Nc1ccc(cc1NC(=O)C[NH3+])C(=O)O; CC(=
    O)Nc1ccc(cc1NC(=O)C[NH3+])C(O)=O    		 4-(ACETYLAMINO)-3-[(AMINOACETYL)AMINO]BENZOIC ACID
    36413 ST7
    CHEMBL4245260
    ZINC000098209426    		 1 C37 H41 N11 O4 InChI=1S/C37H41N11O4/c1-3
    9-37(51)45-36(38)41-19-10
    -17-33(35(50)47(23-27-11-
    4-2-5-12-27)24-28-13-6-3-
    7-14-28)44-34(49)25-48-30
    (22-42-46-48)26-52-43-21-
    29-18-20-40-32-16-9-8-15-
    31(29)32/h2-9,11-16,18,20
    -22,33H,10,17,19,23-26H2,
    1H3,(H,44,49)(H4,38,39,41
    ,45,51)/b43-21+/t33-/m0/s
    1;
    YASCYEPUKAYRJI-IPZIAFNWSA-N    		 [H]/N=C(/NCCC[C@@H](C(=O)N(Cc1ccccc1)Cc2
    ccccc2)NC(=O)Cn3c(cnn3)CO/N=C/c4ccnc5c4c
    ccc5)\NC(=O)NC; CNC(=O)NC(=N)NCCC[CH](NC
    (=O)Cn1nncc1CON=Cc2ccnc3ccccc23)C(=O)N(C
    c4ccccc4)Cc5ccccc5; O=C(NC(C(=O)N(Cc1ccc
    cc1)Cc2ccccc2)CCCNC(=[N@H])NC(=O)NC)Cn3n
    ncc3CO\N=C\c4c5ccccc5ncc4; CNC(=O)NC(=N)
    NCCC[C@H](NC(=O)Cn1nncc1CO\N=C\c2ccnc3cc
    ccc23)C(=O)N(Cc4ccccc4)Cc5ccccc5; CNC(=O
    )NC(=N)NCCCC(C(=O)N(Cc1ccccc1)Cc2ccccc2)
    NC(=O)Cn3c(cnn3)CON=Cc4ccnc5c4cccc5    		 N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide
    36414 ST8
    CHEMBL101801
    DB08572
    ZINC000003814451    		 2 C18 H22 N6 O3 InChI=1S/C18H22N6O3/c19-1
    5-14(24-26)17(27-10-11-4-
    2-1-3-5-11)23-18(22-15)21
    -13-8-6-12(7-9-13)16(20)2
    5/h6-9,11H,1-5,10H2,(H2,2
    0,25)(H3,19,21,22,23);
    YBKLJTXDSBEVRV-UHFFFAOYSA-N    		 O=C(N)c1ccc(cc1)Nc3nc(c(N=O)c(OCC2CCCCC2
    )n3)N; NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3C
    CCCC3)n2)cc1; c1cc(ccc1C(=O)N)Nc2nc(c(c(
    n2)OCC3CCCCC3)N=O)N    		 4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YL]AMINO}BENZAMIDE
    36415 ST9 26 C39 H70 N7 O17 P3 S InChI=1S/C39H70N7O17P3S/c
    1-4-5-6-7-8-9-10-11-12-13
    -14-15-16-17-18-19-30(48)
    67-23-22-41-29(47)20-21-4
    2-37(51)34(50)39(2,3)25-6
    0-66(57,58)63-65(55,56)59
    -24-28-33(62-64(52,53)54)
    32(49)38(61-28)46-27-45-3
    1-35(40)43-26-44-36(31)46
    /h26-28,32-34,38,49-50H,4
    -25H2,1-3H3,(H,41,47)(H,4
    2,51)(H,55,56)(H,57,58)(H
    2,40,43,44)(H2,52,53,54)/
    t28-,32-,33-,34+,38-/m1/s
    1;
    SIARJEKBADXQJG-LFZQUHGESA-N    		 CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[
    C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]
    1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)
    OP(=O)(O)O)O; CCCCCCCCCCCCCCCCCC(=O)SCCN
    C(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O
    )OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)
    O)O; CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC
    (=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O
    )OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n
    2cnc3c(N)ncnc23; CCCCCCCCCCCCCCCCCC(=O)S
    CCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(
    =O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@
    @H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23; O=C(S
    CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(
    =O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=
    O)(O)O)CCCCCCCCCCCCCCCCC    		 STEAROYL-COENZYME A
    36416 STA
    ZINC000002384831    		 0 C8 H17 N O3 InChI=1S/C8H17NO3/c1-5(2)
    3-6(9)7(10)4-8(11)12/h5-7
    ,10H,3-4,9H2,1-2H3,(H,11,
    12)/t6-,7-/m0/s1;
    DFVFTMTWCUHJBL-BQBZGAKWSA-N    		 CC(C)C[C@@H]([C@H](CC(=O)O)O)N; CC(C)C[C
    @H](N)[C@@H](O)CC(O)=O; O=C(O)CC(O)C(N)C
    C(C)C; CC(C)CC(C(CC(=O)O)O)N; CC(C)C[CH]
    (N)[CH](O)CC(O)=O    		 STATINE
    36417 STB
    CHEMBL119084
    DB04002
    ZINC000003871035    		 1 C12 H19 N3 O3 S2 InChI=1S/C12H19N3O3S2/c13
    -20(17,18)11-5-3-10(4-6-1
    1)12(16)15-8-2-1-7-14-9-1
    9/h3-6,14,19H,1-2,7-9H2,(
    H,15,16)(H2,13,17,18);
    XLYYIFIRODREFK-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(cc1)C(=O)NCCCCNCS; O=S
    (=O)(N)c1ccc(C(=O)NCCCCNCS)cc1; c1cc(ccc
    1C(=O)NCCCCNCS)S(=O)(=O)N    		 4-SULFONAMIDE-[4-(THIOMETHYLAMINOBUTANE)]BENZAMIDE
    36418 STC
    CHEMBL372227
    DB08573
    ZINC000000116295    		 4 C11 H8 Cl N O4 S2 InChI=1S/C11H8ClNO4S2/c12
    -7-1-3-8(4-2-7)13-19(16,1
    7)9-5-6-18-10(9)11(14)15/
    h1-6,13H,(H,14,15);
    YRWKEEDITQJPCZ-UHFFFAOYSA-N    		 c1cc(ccc1NS(=O)(=O)c2ccsc2C(=O)O)Cl; OC(
    =O)c1sccc1[S](=O)(=O)Nc2ccc(Cl)cc2; O=C(
    O)c1sccc1S(=O)(=O)Nc2ccc(Cl)cc2    		 3-[(4-CHLOROANILINO)SULFONYL]THIOPHENE-2-CARBOXYLIC ACID
    36419 STD
    CHEMBL1236068
    DB04785
    ZINC000169363256    		 12 C32 H44 N2 O9 InChI=1S/C32H44N2O9/c1-16
    (14-17(2)28-18(3)23-12-13
    -32(15-40-32)31(6,42-23)4
    3-28)8-9-22(36)25-27(37)2
    6(19(4)29(38)33-7)34(30(2
    5)39)24-11-10-21(35)20(5)
    41-24/h8-9,12-14,17-21,23
    -24,26,28,35-36H,10-11,15
    H2,1-7H3,(H,33,38)/b9-8+,
    16-14+,25-22+/t17-,18+,19
    +,20+,21+,23-,24+,26+,28-
    ,31-,32-/m1/s1;
    KVTPRMVXYZKLIG-NCAOFHFGSA-N    		 CC1C2C=CC3(CO3)C(O2)(OC1C(C)C=C(C)C=CC(=
    C4C(=O)C(N(C4=O)C5CCC(C(O5)C)O)C(C)C(=O)
    NC)O)C; C[C@H]1[C@H]2C=C[C@@]3(CO3)[C@](
    O2)(O[C@@H]1[C@H](C)\C=C(/C)\C=C\C(=C/4\
    C(=O)[C@@H](N(C4=O)[C@@H]5CC[C@@H]([C@@H
    ](O5)C)O)[C@H](C)C(=O)NC)\O)C; CNC(=O)[C
    @@H](C)[C@@H]1N([C@@H]2CC[C@H](O)[C@H](C
    )O2)C(=O)\C(=C(O)/C=C/C(C)=C/[C@@H](C)[C
    @H]3O[C@@]4(C)O[C@H](C=C[C@@]45CO5)[C@@H
    ]3C)C1=O; O=C(NC)C(C)C2C(=O)/C(C(=O)N2C1
    OC(C)C(O)CC1)=C(\O)/C=C/C(=C/C(C5OC4(OC(
    C=CC34OC3)C5C)C)C)C; CNC(=O)[CH](C)[CH]1
    N([CH]2CC[CH](O)[CH](C)O2)C(=O)C(=C(O)C=
    CC(C)=C[CH](C)[CH]3O[C]4(C)O[CH](C=C[C]4
    5CO5)[CH]3C)C1=O    		 STREPTOLYDIGIN;
    2-PYRROLIDINEACETAMIDE;
    PORTAMYCIN
    36420 STE
    CHEMBL46403
    DB03193
    ZINC000004978673    		 16 C18 H36 O2 InChI=1S/C18H36O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18(19)20/h2-17
    H2,1H3,(H,19,20);
    QIQXTHQIDYTFRH-UHFFFAOYSA-N    		 O=C(O)CCCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCC
    CCC(O)=O; CCCCCCCCCCCCCCCCCC(=O)O    		 STEARIC ACID
    36421 STF
    DB08574
    ZINC000034883654    		 1 C11 H8 F3 N O S2 InChI=1S/C11H8F3NOS2/c12-
    11(13,14)7-3-1-6(2-4-7)5-
    8-9(16)15-10(17)18-8/h1-4
    ,8H,5H2,(H,15,16,17)/t8-/
    m1/s1;
    HBYVUUWMCCSRBI-MRVPVSSYSA-N    		 c1cc(ccc1CC2C(=O)N=C(S2)S)C(F)(F)F; FC(F
    )(F)c1ccc(C[C@H]2SC(=NC2=O)S)cc1; O=C1N=
    C(S)SC1Cc2ccc(cc2)C(F)(F)F; c1cc(ccc1C[C
    @@H]2C(=O)N=C(S2)S)C(F)(F)F; FC(F)(F)c1c
    cc(C[CH]2SC(=NC2=O)S)cc1    		 (5R)-2-SULFANYL-5-[4-(TRIFLUOROMETHYL)BENZYL]-1,3-THIAZOL-4-ONE
    36422 STG
    CHEMBL1236070
    ZINC000008234405    		 3 C24 H32 O9 InChI=1S/C24H32O9/c1-24-7
    -6-13-12-5-3-11(32-23-19(
    28)17(26)18(27)20(33-23)2
    2(30)31)8-10(12)2-4-14(13
    )15(24)9-16(25)21(24)29/h
    3,5,8,13-21,23,25-29H,2,4
    ,6-7,9H2,1H3,(H,30,31)/t1
    3-,14-,15+,16-,17+,18+,19
    -,20+,21+,23-,24+/m1/s1;
    UZKIAJMSMKLBQE-JRSYHJKYSA-N    		 C[C]12CC[CH]3[CH](CCc4cc(O[CH]5O[CH]([CH
    ](O)[CH](O)[CH]5O)C(O)=O)ccc34)[CH]1C[CH
    ](O)[CH]2O; O=C(O)C5OC(Oc1ccc2c(c1)CCC3C
    4CC(O)C(O)C4(C)CCC23)C(O)C(O)C5O; CC12CC
    C3c4ccc(cc4CCC3C1CC(C2O)O)OC5C(C(C(C(O5)
    C(=O)O)O)O)O; C[C@]12CC[C@H]3[C@@H](CCc4
    cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H
    ]5O)C(O)=O)ccc34)[C@@H]1C[C@@H](O)[C@@H]
    2O; C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@
    @H]1C[C@H]([C@@H]2O)O)O[C@H]5[C@@H]([C@H
    ]([C@@H]([C@H](O5)C(=O)O)O)O)O    		 ESTRIOL 3-(B-D-GLUCURONIDE)
    36423 STH
    DB03972
    ZINC000012504068    		 4 C8 H9 N O2 S InChI=1S/C8H9NO2S/c9-8-11
    -6-4-2-1-3-5(6)7(10)12-8/
    h1-4,7-8,10H,9H2/t7-,8+/m
    1/s1;
    DVFUKUONLVBBEH-SFYZADRCSA-N    		 c1ccc2c(c1)C(SC(O2)N)O; O2c1ccccc1C(O)SC
    2N; N[CH]1Oc2ccccc2[CH](O)S1; c1ccc2c(c1
    )C(S[C@H](O2)N)O; N[C@H]1Oc2ccccc2[C@H](
    O)S1    		 2-AMINO-4H-1,3-BENZOXATHIIN-4-OL
    36424 STI
    CHEMBL941
    DB00619
    ZINC000019632618    		 51 C29 H31 N7 O InChI=1S/C29H31N7O/c1-21-
    5-10-25(18-27(21)34-29-31
    -13-11-26(33-29)24-4-3-12
    -30-19-24)32-28(37)23-8-6
    -22(7-9-23)20-36-16-14-35
    (2)15-17-36/h3-13,18-19H,
    14-17,20H2,1-2H3,(H,32,37
    )(H,31,33,34);
    KTUFNOKKBVMGRW-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cc
    c(cc4)CN5CCN(CC5)C; CN1CCN(CC1)Cc2ccc(cc
    2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3
    ; O=C(Nc3ccc(c(Nc2nc(c1cccnc1)ccn2)c3)C)
    c4ccc(cc4)CN5CCN(CC5)C    		 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE;
    STI-571;
    IMATINIB
    36425 STJ
    CHEMBL483847
    ZINC000013130939    		 2 C18 H13 F3 N4 O2 InChI=1S/C18H13F3N4O2/c19
    -18(20,21)27-14-6-4-13(5-
    7-14)25-16-9-15(23-10-24-
    16)11-2-1-3-12(8-11)17(22
    )26/h1-10H,(H2,22,26)(H,2
    3,24,25);
    WEVYNIUIFUYDGI-UHFFFAOYSA-N    		 NC(=O)c1cccc(c1)c2cc(Nc3ccc(OC(F)(F)F)cc
    3)ncn2; FC(F)(F)Oc1ccc(cc1)Nc3ncnc(c2cc(
    C(=O)N)ccc2)c3; c1cc(cc(c1)C(=O)N)c2cc(n
    cn2)Nc3ccc(cc3)OC(F)(F)F    		 3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzamide
    36426 STK
    CHEMBL5079105    		 1 C11 H7 Cl N4 O S InChI=1S/C11H7ClN4OS/c12-
    7-2-1-3-8(6-7)18-10-5-4-9
    -13-14-11(17)16(9)15-10/h
    1-6H,(H,14,17);
    ONDJIHGHEXNTAW-UHFFFAOYSA-N    		 Clc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1; c1cc(
    cc(c1)Cl)SC2=NN3C(=NNC3=O)C=C2    		 3-(3-chlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one
    36427 STL
    CHEMBL165
    DB02709
    ZINC000000006787    		 100 C14 H12 O3 InChI=1S/C14H12O3/c15-12-
    5-3-10(4-6-12)1-2-11-7-13
    (16)9-14(17)8-11/h1-9,15-
    17H/b2-1+;
    LUKBXSAWLPMMSZ-OWOJBTEDSA-N    		 c1cc(ccc1C=Cc2cc(cc(c2)O)O)O; Oc1ccc(cc1
    )C=Cc2cc(O)cc(O)c2; Oc2cc(\C=C\c1ccc(O)c
    c1)cc(O)c2; Oc1ccc(cc1)/C=C/c2cc(O)cc(O)
    c2; c1cc(ccc1\C=C\c2cc(cc(c2)O)O)O    		 RESVERATROL
    36428 STM
    ZINC000584905694    		 7 C25 H22 N4 O7 InChI=1S/C25H22N4O7/c1-10
    -15(11-6-5-7-14(34-2)21(1
    1)30)16(26)20(29-18(10)25
    (33)36-4)13-9-8-12-19(28-
    13)23(32)17(27)24(35-3)22
    (12)31/h5-9,30H,26-27H2,1
    -4H3;
    OQVKIMFXFHBJLD-UHFFFAOYSA-N    		 Cc1c(c(c(nc1C(=O)OC)c2ccc3c(n2)C(=O)C(=C
    (C3=O)OC)N)N)c4cccc(c4O)OC; O=C(c1nc(c(c
    (c1C)c2cccc(OC)c2O)N)c3nc4C(=O)C(N)=C(C(
    c4cc3)=O)OC)OC; COC(=O)c1nc(c(N)c(c1C)c2
    cccc(OC)c2O)c3ccc4C(=O)C(=C(N)C(=O)c4n3)
    OC    		 methyl 5-amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3-methoxyphenyl)-3-methylpyridine-2-carboxylate
    36429 STN
    DB03683
    ZINC000006352198    		 2 C8 H15 N O4 InChI=1S/C8H15NO4/c1-6(2)
    3-7(8(11)12)4-9(13)5-10/h
    5-7,13H,3-4H2,1-2H3,(H,11
    ,12)/t7-/m1/s1;
    LFMOJNDZFCHHPV-SSDOTTSWSA-N    		 CC(C)C[C@H](CN(C=O)O)C(=O)O; CC(C)CC(CN(
    C=O)O)C(=O)O; CC(C)C[CH](CN(O)C=O)C(O)=O
    ; O=C(O)C(CC(C)C)CN(O)C=O; CC(C)C[C@H](C
    N(O)C=O)C(O)=O    		 2-{[FORMYL(HYDROXY)AMINO]METHYL}-4-METHYLPENTANOIC ACID
    36430 STO 0 C28 H26 N4 O3 InChI=1/C28H26N4O3/c1-28-
    26(34-3)17(29-2)12-20(35-
    28)31-18-10-6-4-8-14(18)2
    2-23-16(13-30-27(23)33)21
    -15-9-5-7-11-19(15)32(28)
    25(21)24(22)31/h4-11,17,2
    0,26,29H,12-13H2,1-3H3,(H
    ,30,33)/t17-,20-,26-,28+/
    m1/s1/f/h30H;
    HKSZLNNOFSGOKW-PULLEYNNDJ    		 CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7
    c6c8c5C(=O)NC8)NC)OC; CN[CH]1C[CH]2O[C](
    C)([CH]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8cc
    ccc8n2c7c35; CN[C@@H]1C[C@H]2O[C@@](C)([
    C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8cccc
    c8n2c7c35; O=C5NCc4c2c3n(c1ccccc12)C8(OC
    (n6c3c(c45)c7ccccc67)CC(NC)C8OC)C; C[C@@
    ]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5
    c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC    		 STAUROSPORINE
    36431 STP 7 C10 H16 N5 O11 P3 S InChI=1S/C10H16N5O11P3S/c
    11-9-8-10(13-3-12-9)15(4-
    14-8)7-1-5(16)6(24-7)2-23
    -29(22,30)26-28(20,21)25-
    27(17,18)19/h3-7,16H,1-2H
    2,(H,20,21)(H,22,30)(H2,1
    1,12,13)(H2,17,18,19)/t5?
    ,6?,7?,29-/m1/s1;
    CCPIKNHZOWQALM-XZPDCLKESA-N    		 c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=S)(O)OP
    (=O)(O)OP(=O)(O)O)O)N; Nc1ncnc2n(cnc12)C
    3CC(O)C(CO[P](O)(=S)O[P](O)(=O)O[P](O)(O
    )=O)O3; Nc1ncnc2n(cnc12)C3CC(O)C(CO[P@@]
    (O)(=S)O[P@@](O)(=O)O[P](O)(O)=O)O3; O=P
    (O)(O)OP(=O)(O)OP(=S)(O)OCC3OC(n2cnc1c(n
    cnc12)N)CC3O; c1nc(c2c(n1)n(cn2)[C@H]3C[
    C@H]([C@@H](O3)CO[P@](=S)(O)O[P@](=O)(O)
    OP(=O)(O)O)O)N    		 2'-DEOXYADENOSINE 5'-O-(1-THIOTRIPHOSPHATE)
    36432 STQ
    CHEMBL39537
    ZINC000003861295    		 4 C10 H13 N InChI=1S/C10H13N/c11-10-7
    -3-5-8-4-1-2-6-9(8)10/h1-
    2,4,6,10H,3,5,7,11H2/t10-
    /m0/s1;
    JRZGPXSSNPTNMA-JTQLQIEISA-N    		 N[C@H]1CCCc2ccccc12; c1ccc2c(c1)CCC[C@@H
    ]2N; c1ccc2c(c1)CCCC2N; N[CH]1CCCc2ccccc
    12    		 (1~{S})-1,2,3,4-tetrahydronaphthalen-1-amine
    36433 STR
    CHEMBL103
    DB00396
    ZINC000004428529    		 58 C21 H30 O2 InChI=1S/C21H30O2/c1-13(2
    2)17-6-7-18-16-5-4-14-12-
    15(23)8-10-20(14,2)19(16)
    9-11-21(17,18)3/h12,16-19
    H,4-11H2,1-3H3/t16-,17+,1
    8-,19-,20-,21+/m0/s1;
    RJKFOVLPORLFTN-LEKSSAKUSA-N    		 CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
    ; O=C4C=C2C(C1CCC3(C(C(=O)C)CCC3C1CC2)C)
    (C)CC4; CC(=O)[CH]1CC[CH]2[CH]3CCC4=CC(=
    O)CC[C]4(C)[CH]3CC[C]12C; CC(=O)[C@H]1CC
    [C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3
    CC[C@]12C; CC(=O)[C@H]1CC[C@@H]2[C@@]1(C
    C[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C    		 PROGESTERONE
    36434 STS
    DB08575    		 1 C15 H16 N3 S InChI=1S/C15H15N3S/c19-10
    -12(8-11-4-2-1-3-5-11)15-
    17-13-6-7-16-9-14(13)18-1
    5/h1-7,9,12,19H,8,10H2,(H
    ,17,18)/p+1/t12-/m1/s1;
    DCUCDCAIOMIBEA-GFCCVEGCSA-O    		 c1ccc(cc1)C[C@H](CS)c2[nH]c3cc[nH+]cc3n2
    ; c1ccc(cc1)CC(CS)c2[nH]c3cc[nH+]cc3n2;
    SCC(c2nc1c[nH+]ccc1n2)Cc3ccccc3; SC[CH](
    Cc1ccccc1)c2[nH]c3cc[nH+]cc3n2; SC[C@@H]
    (Cc1ccccc1)c2[nH]c3cc[nH+]cc3n2    		 2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRIDIN-5-IUM
    36435 STT 2 C27 H20 F N3 O5 S3 InChI=1S/C27H20FN3O5S3/c2
    8-22-8-4-5-9-23(22)36-21-
    12-10-18(11-13-21)25-19(1
    7-31(29-25)20-6-2-1-3-7-2
    0)16-24-26(32)30(27(37)38
    -24)14-15-39(33,34)35/h1-
    13,16-17H,14-15H2,(H,33,3
    4,35)/b24-16+;
    JNBMBOFCJMRUHR-LFVJCYFKSA-N    		 O[S](=O)(=O)CCN1C(=S)SC(=Cc2cn(nc2c3ccc(
    Oc4ccccc4F)cc3)c5ccccc5)C1=O; c1ccc(cc1)
    n2cc(c(n2)c3ccc(cc3)Oc4ccccc4F)C=C5C(=O)
    N(C(=S)S5)CCS(=O)(=O)O; O[S](=O)(=O)CCN1
    C(=S)SC(=C/c2cn(nc2c3ccc(Oc4ccccc4F)cc3)
    c5ccccc5)/C1=O; c1ccc(cc1)n2cc(c(n2)c3cc
    c(cc3)Oc4ccccc4F)/C=C/5\C(=O)N(C(=S)S5)C
    CS(=O)(=O)O    		 2-[(5~{E})-5-[[3-[4-(2-fluoranylphenoxy)phenyl]-1-phenyl-pyrazol-4-yl]methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
    36436 STU
    CHEMBL388978
    DB02010
    ZINC000003814434    		 136 C28 H26 N4 O3 InChI=1S/C28H26N4O3/c1-28
    -26(34-3)17(29-2)12-20(35
    -28)31-18-10-6-4-8-14(18)
    22-23-16(13-30-27(23)33)2
    1-15-9-5-7-11-19(15)32(28
    )25(21)24(22)31/h4-11,17,
    20,26,29H,12-13H2,1-3H3,(
    H,30,33)/t17-,20-,26-,28+
    /m1/s1;
    HKSZLNNOFSGOKW-FYTWVXJKSA-N    		 CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7
    c6c8c5C(=O)NC8)NC)OC; CN[CH]1C[CH]2O[C](
    C)([CH]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8cc
    ccc8n2c7c35; CN[C@@H]1C[C@H]2O[C@@](C)([
    C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8cccc
    c8n2c7c35; O=C5NCc4c2c3n(c1ccccc12)C8(OC
    (n6c3c(c45)c7ccccc67)CC(NC)C8OC)C; C[C@@
    ]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5
    c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC    		 STAUROSPORINE
    36437 STV
    ZINC000000054604    		 8 C10 H13 N O4 S InChI=1S/C10H13NO4S/c1-2-
    16(12,13)11-6-8-3-4-9-10(
    5-8)15-7-14-9/h3-5,11H,2,
    6-7H2,1H3;
    UKPLBUIFSDRLEZ-UHFFFAOYSA-N    		 CC[S](=O)(=O)NCc1ccc2OCOc2c1; CCS(=O)(=O
    )NCc1ccc2c(c1)OCO2    		 ~{N}-(1,3-benzodioxol-5-ylmethyl)ethanesulfonamide
    36438 STW 0 C24 H42 O21 InChI=1S/C24H42O21/c25-1-
    6-10(28)14(32)17(35)21(41
    -6)39-3-8-11(29)15(33)18(
    36)22(42-8)40-4-9-12(30)1
    6(34)19(37)23(43-9)45-24(
    5-27)20(38)13(31)7(2-26)4
    4-24/h6-23,25-38H,1-5H2/t
    6-,7-,8-,9-,10+,11+,12-,1
    3-,14+,15-,16+,17-,18+,19
    -,20-,21+,22+,23-,24+/m1/
    s1;
    UQZIYBXSHAGNOE-JWLFEUNLSA-N    		 OC[CH]1O[CH](OC[CH]2O[CH](OC[CH]3O[CH](O
    [C]4(CO)O[CH](CO)[CH](O)[CH]4O)[CH](O)[C
    H](O)[CH]3O)[CH](O)[CH](O)[CH]2O)[CH](O)
    [CH](O)[CH]1O; C([C@@H]1[C@@H]([C@@H]([C
    @H]([C@H](O1)OC[C@@H]2[C@@H]([C@H]([C@@H
    ]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([
    C@H](O3)O[C@]4([C@@H]([C@@H]([C@H](O4)CO
    )O)O)CO)O)O)O)O)O)O)O)O)O)O; OC[C@H]1O[C
    @H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4
    (CO)O[C@H](CO)[C@@H](O)[C@H]4O)[C@H](O)[
    C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2
    O)[C@H](O)[C@@H](O)[C@H]1O; C(C1C(C(C(C(
    O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C
    (C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O    		 Stachyose
    36439 STX
    DB08576
    ZINC000016051638    		 1 C9 H15 N3 O2 InChI=1S/C9H15N3O2/c1-9(2
    ,3)8-12-11-7(14-8)6(13)5-
    10-4/h10H,5H2,1-4H3;
    CLBJJWUUSJAAPJ-UHFFFAOYSA-N    		 O=C(c1nnc(o1)C(C)(C)C)CNC; CC(C)(C)c1nnc
    (o1)C(=O)CNC; CNCC(=O)c1oc(nn1)C(C)(C)C    		 1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-2-(METHYLAMINO)ETHANONE;
    2-SARCOSINYL-5-TERT-BUTYL-[1,3,4]-OXADIAZOLE
    36440 STY 0 C9 H11 N O6 S InChI=1/C9H11NO6S/c10-8(9
    (11)12)5-6-1-3-7(4-2-6)16
    -17(13,14)15/h1-4,8H,5,10
    H2,(H,11,12)(H,13,14,15)/
    t8-/m0/s1/f/h11,13H;
    CIQHWLTYGMYQQR-UHLPRPDGDW    		 N[CH](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O; c
    1cc(ccc1C[C@@H](C(=O)O)N)OS(=O)(=O)O; c1
    cc(ccc1CC(C(=O)O)N)OS(=O)(=O)O; N[C@@H](
    Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O; O=S(=O)
    (Oc1ccc(cc1)CC(C(=O)O)N)O    		 TYROSINE-O-SULPHONIC ACID
    36441 STZ
    ZINC000003995968    		 1 C8 H15 N3 O7 InChI=1S/C8H15N3O7/c1-11(
    10-17)8(16)9-4-6(14)5(13)
    3(2-12)18-7(4)15/h3-7,12-
    15H,2H2,1H3,(H,9,16)/t3-,
    4-,5-,6-,7-/m1/s1;
    ZSJLQEPLLKMAKR-NYMZXIIRSA-N    		 CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H
    ]1O)CO)O)O)N=O; CN(C(=O)NC1C(C(C(OC1O)CO
    )O)O)N=O; CN(N=O)C(=O)N[C@H]1[C@H](O)O[C
    @H](CO)[C@@H](O)[C@@H]1O; CN(N=O)C(=O)N[
    CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O; O=NN(
    C(=O)NC1C(O)C(O)C(OC1O)CO)C    		 Streptozotocin;
    2-deoxy-2-{[methyl(nitroso)carbamoyl]amino}-beta-D-glucopyranose
    36442 SU0
    CHEMBL477822
    ZINC000009705226    		 1 C18 H16 N2 O6 S InChI=1S/C18H16N2O6S/c1-2
    5-13-4-7-15-11(9-18(22)26
    -16(15)10-13)8-17(21)20-1
    2-2-5-14(6-3-12)27(19,23)
    24/h2-7,9-10H,8H2,1H3,(H,
    20,21)(H2,19,23,24);
    VZBSCWDKCMOJCR-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccc(cc1)NC(=O)CC=2c3c(OC(=O)
    C=2)cc(OC)cc3; COc1ccc2c(c1)OC(=O)C=C2CC
    (=O)Nc3ccc(cc3)S(=O)(=O)N; COc1ccc2C(=CC
    (=O)Oc2c1)CC(=O)Nc3ccc(cc3)[S](N)(=O)=O    		 2-(7-methoxy-2-oxo-2H-chromen-4-yl)-N-(4-sulfamoylphenyl)acetamide
    36443 SU1
    CHEMBL89363
    DB08577
    ZINC000003815485    		 2 C17 H16 N2 O3 InChI=1S/C17H16N2O3/c1-10
    -9-18-15(11(10)6-7-16(20)
    21)8-13-12-4-2-3-5-14(12)
    19-17(13)22/h2-5,8-9,18H,
    6-7H2,1H3,(H,19,22)(H,20,
    21)/b13-8-;
    JNDVEAXZWJIOKB-JYRVWZFOSA-N    		 Cc1c[nH]c(c1CCC(=O)O)\C=C/2\c3ccccc3NC2=
    O; O=C(O)CCc1c(cnc1/C=C3/c2ccccc2NC3=O)C
    ; Cc1c[nH]c(c1CCC(=O)O)C=C2c3ccccc3NC2=O
    ; Cc1c[nH]c(C=C2C(=O)Nc3ccccc23)c1CCC(O)
    =O; Cc1c[nH]c(\C=C2/C(=O)Nc3ccccc23)c1CC
    C(O)=O    		 3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE;
    SU5402
    36444 SU2
    DB02058    		 2 C20 H21 N3 O2 InChI=1S/C20H21N3O2/c24-1
    4-22-9-11-23(12-10-22)16-
    7-5-15(6-8-16)13-18-17-3-
    1-2-4-19(17)21-20(18)25/h
    1-8,14,18H,9-13H2,(H,21,2
    5);
    AZGZGRJOCKSSHA-UHFFFAOYSA-N    		 c1ccc2c(c1)C(C(=O)N2)Cc3ccc(cc3)N4CCN(CC
    4)C=O; O=C2Nc1ccccc1C2Cc3ccc(cc3)N4CCN(C
    =O)CC4; O=CN1CCN(CC1)c2ccc(C[CH]3C(=O)Nc
    4ccccc34)cc2; O=CN1CCN(CC1)c2ccc(C[C@H]3
    C(=O)Nc4ccccc34)cc2    		 3-[4-(1-FORMYLPIPERAZIN-4-YL)-BENZYLIDENYL]-2-INDOLINONE;
    SU4984
    36445 SU3
    CHEMBL4525964
    DB11929
    ZINC000095627836    		 6 C38 H55 N5 O9 S InChI=1S/C38H55N5O9S/c1-7
    -25-18-38(25,33(46)41-53(
    49,50)27-14-15-27)40-31(4
    4)29-17-26-20-43(29)32(45
    )30(36(2,3)4)39-34(47)51-
    22-37(5,6)16-9-8-11-23-12
    -10-13-24-19-42(21-28(23)
    24)35(48)52-26/h10,12-13,
    25-27,29-30H,7-9,11,14-22
    H2,1-6H3,(H,39,47)(H,40,4
    4)(H,41,46)/t25-,26-,29+,
    30-,38-/m1/s1;
    KUQWGLQLLVFLSM-ONAXAZCASA-N    		 CC[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C2CC2)NC
    (=O)[C@@H]3C[C@@H]4CN3C(=O)[C@@H](NC(=O)
    OCC(CCCCc5cccc6c5CN(C6)C(=O)O4)(C)C)C(C)
    (C)C; CC[CH]1C[C]1(NC(=O)[CH]2C[CH]3C[N]
    2C(=O)[CH](NC(=O)OCC(C)(C)CCCCc4cccc5C[N
    ](Cc45)C(=O)O3)C(C)(C)C)C(=O)N[S](=O)(=O
    )C6CC6; O=S(=O)(NC(=O)C5(NC(=O)C2N3C(=O)
    C(NC(=O)OCC(C)(C)CCCCc1cccc4c1CN(C(=O)OC
    (C2)C3)C4)C(C)(C)C)CC5CC)C6CC6; CCC1CC1(
    C(=O)NS(=O)(=O)C2CC2)NC(=O)C3CC4CN3C(=O)
    C(NC(=O)OCC(CCCCc5cccc6c5CN(C6)C(=O)O4)(
    C)C)C(C)(C)C; CC[C@@H]1C[C@]1(NC(=O)[C@@
    H]2C[C@@H]3C[N@@]2C(=O)[C@@H](NC(=O)OCC(
    C)(C)CCCCc4cccc5C[N@@](Cc45)C(=O)O3)C(C)
    (C)C)C(=O)N[S](=O)(=O)C6CC6    		 (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosine-7(3H)-carboxamide;
    vaniprevir;
    MK-7009
    36446 SU4
    CHEMBL1836907
    ZINC000072126103    		 2 C18 H21 N O4 S InChI=1S/C18H21NO4S/c1-18
    (21,14-5-3-2-4-6-14)13-19
    (15-7-8-15)24(22,23)17-11
    -9-16(20)10-12-17/h2-6,9-
    12,15,20-21H,7-8,13H2,1H3
    /t18-/m0/s1;
    GYHSDCAQMDKVKI-SFHVURJKSA-N    		 C[C@](CN(C1CC1)S(=O)(=O)c2ccc(cc2)O)(c3c
    cccc3)O; CC(CN(C1CC1)S(=O)(=O)c2ccc(cc2)
    O)(c3ccccc3)O; C[C](O)(CN(C1CC1)[S](=O)(
    =O)c2ccc(O)cc2)c3ccccc3; C[C@](O)(CN(C1C
    C1)[S](=O)(=O)c2ccc(O)cc2)c3ccccc3; O=S(
    =O)(N(CC(O)(c1ccccc1)C)C2CC2)c3ccc(O)cc3    		 N-cyclopropyl-4-oxidanyl-N-[(2R)-2-oxidanyl-2-phenyl-propyl]benzenesulfonamide;
    HYDROXYBENZENESULFONAMIDE
    36447 SU5
    CHEMBL1550931
    ZINC000000387465    		 2 C14 H10 N2 O InChI=1S/C14H10N2O/c17-14
    (11-5-3-7-15-9-11)13-8-10
    -4-1-2-6-12(10)16-13/h1-9
    ,16H;
    ZCHZHQMOGWAOGA-UHFFFAOYSA-N    		 c1ccc2c(c1)cc([nH]2)C(=O)c3cccnc3; O=C(c
    1[nH]c2ccccc2c1)c3cccnc3    		 1~{H}-indol-2-yl(pyridin-3-yl)methanone
    36448 SU6
    CHEMBL274654
    DB12072
    ZINC000003834032    		 2 C18 H18 N2 O3 InChI=1S/C18H18N2O3/c1-10
    -12(7-8-17(21)22)11(2)19-
    16(10)9-14-13-5-3-4-6-15(
    13)20-18(14)23/h3-6,9,19H
    ,7-8H2,1-2H3,(H,20,23)(H,
    21,22)/b14-9-;
    NHFDRBXTEDBWCZ-ZROIWOOFSA-N    		 Cc1c(c([nH]c1/C=C\2/c3ccccc3NC2=O)C)CCC(
    =O)O; O=C(O)CCc1c(c(nc1C)/C=C3/c2ccccc2N
    C3=O)C; Cc1[nH]c(C=C2C(=O)Nc3ccccc23)c(C
    )c1CCC(O)=O; Cc1[nH]c(\C=C2/C(=O)Nc3cccc
    c23)c(C)c1CCC(O)=O; Cc1c(c([nH]c1C=C2c3c
    cccc3NC2=O)C)CCC(=O)O    		 3-{2,4-dimethyl-5-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid;
    SU6668
    36449 SU7
    ZINC000001471450    		 2 C15 H18 N2 O InChI=1S/C15H18N2O/c16-9-
    6-15(18)17-10-7-14(8-11-1
    7)12-13-4-2-1-3-5-13/h1-5
    ,14H,6-8,10-12H2;
    ZCRMYTZFCMQXHR-UHFFFAOYSA-N    		 c1ccc(cc1)CC2CCN(CC2)C(=O)CC#N; O=C(CC#N
    )N1CCC(CC1)Cc2ccccc2    		 3-oxidanylidene-3-[4-(phenylmethyl)piperidin-1-yl]propanenitrile
    36450 SU8
    ZINC000003198940    		 1 C8 H14 O4 InChI=1S/C8H14O4/c1-2-3-4
    -6(8(11)12)5-7(9)10/h6H,2
    -5H2,1H3,(H,9,10)(H,11,12
    )/t6-/m1/s1;
    WOPLHDNLGYOSPG-ZCFIWIBFSA-N    		 CCCCC(CC(=O)O)C(=O)O; CCCC[C@H](CC(O)=O)
    C(O)=O; O=C(O)C(CC(=O)O)CCCC; CCCC[CH](C
    C(O)=O)C(O)=O; CCCC[C@H](CC(=O)O)C(=O)O    		 (2R)-2-butylbutanedioic acid;
    (2R)-2-butylsuccinic acid
    36451 SU9
    CHEMBL258805
    DB03428
    ZINC000014806879    		 6 C13 H11 N3 O2 InChI=1S/C13H11N3O2/c1-18
    -9-2-3-12-10(5-9)11(13(17
    )16-12)4-8-6-14-7-15-8/h2
    -7H,1H3,(H,14,15)(H,16,17
    )/b11-4-;
    QNUKRWAIZMBVCU-WCIBSUBMSA-N    		 COc1ccc2NC(=O)\C(=C/c3[nH]cnc3)c2c1; COc
    1ccc2c(c1)C(=Cc3cnc[nH]3)C(=O)N2; COc1cc
    c2NC(=O)C(=Cc3[nH]cnc3)c2c1; O=C/1Nc3ccc
    (OC)cc3C\1=C/c2cncn2; COc1ccc2c(c1)/C(=C
    /c3cnc[nH]3)/C(=O)N2    		 (3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-2(3H)-ONE;
    SU9516
    36452 SUA
    DB03333
    ZINC000038377569    		 2 C13 H14 N2 O3 S3 InChI=1S/C13H14N2O3S3/c14
    -21(16,17)12-3-1-11(2-4-1
    2)15-13(19)18-7-5-10-6-8-
    20-9-10/h1-4,6,8-9H,5,7H2
    ,(H,15,19)(H2,14,16,17);
    NXMUSVRWCFYOTJ-UHFFFAOYSA-N    		 c1cc(ccc1NC(=S)OCCc2ccsc2)S(=O)(=O)N; O=
    S(=O)(N)c1ccc(cc1)NC(=S)OCCc2ccsc2; N[S]
    (=O)(=O)c1ccc(NC(=S)OCCc2cscc2)cc1    		 (4-SULFAMOYL-PHENYL)-THIOCARBAMIC ACID O-(2-THIOPHEN-3-YL-ETHYL) ESTER;
    Carbonic Anhydrase II inhibitor 16923
    36453 SUB
    DB01712
    ZINC000012501024    		 1 C23 H28 N2 O5 S2 InChI=1S/C23H28N2O5S2/c1-
    3-30-23(27)20(15-18-7-5-4
    -6-8-18)24-22(26)21-16-31
    -14-13-25(21)32(28,29)19-
    11-9-17(2)10-12-19/h4-12,
    20-21H,3,13-16H2,1-2H3,(H
    ,24,26)/t20-,21-/m0/s1;
    NDDSSAGSYFVBTG-SFTDATJTSA-N    		 CCOC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CSCCN2
    [S](=O)(=O)c3ccc(C)cc3; CCOC(=O)[C@H](Cc
    1ccccc1)NC(=O)[C@@H]2CSCCN2[S](=O)(=O)c3
    ccc(C)cc3; CCOC(=O)C(Cc1ccccc1)NC(=O)[C@
    @H]2CSCC[N@]2S(=O)(=O)c3ccc(cc3)C; O=S(=
    O)(N2C(C(=O)NC(C(=O)OCC)Cc1ccccc1)CSCC2)
    c3ccc(cc3)C; CCOC(=O)C(Cc1ccccc1)NC(=O)C
    2CSCCN2S(=O)(=O)c3ccc(cc3)C    		 3-PHENYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CARBONYL]-AMINO}-PROPIONIC ACID ETHYL ESTER;
    (3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC ACID-L-PHENYLALANINE ETHYL ESTER
    36454 SUC 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    4-6(16)8(18)9(19)11(21-4)
    23-12(3-15)10(20)7(17)5(2
    -14)22-12/h4-11,13-20H,1-
    3H2/t4-,5-,6-,7-,8+,9-,10
    +,11-,12+/m1/s1;
    CZMRCDWAGMRECN-UGDNZRGBSA-N    		 OC[CH]1O[CH](O[C]2(CO)O[CH](CO)[CH](O)[C
    H]2O)[CH](O)[CH](O)[CH]1O; C(C1C(C(C(C(O
    1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O; C([C@@
    H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C
    @H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O; O
    C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H]
    (O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O; O
    1C(CO)C(O)C(O)C(O)C1OC2(OC(C(O)C2O)CO)CO    		 SUCROSE
    36455 SUD
    DB01859
    ZINC000008419062    		 1 C14 H26 N3 O17 P3 InChI=1S/C14H26N3O17P3/c1
    -14(6-18,33-35(23,24)25)8
    (19)5-31-37(28,29)34-36(2
    6,27)30-4-7-10(20)11(21)1
    2(32-7)17-3-2-9(15)16-13(
    17)22/h2-3,7-8,10-12,18-2
    1H,4-6H2,1H3,(H,26,27)(H,
    28,29)(H2,15,16,22)(H2,23
    ,24,25)/t7-,8-,10-,11-,12
    -,14+/m1/s1;
    HTJXTKBIUVFUAR-XHIBXCGHSA-N    		 C[C@](CO)([C@@H](CO[P@](=O)(O)O[P@](=O)(
    O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(
    =NC2=O)N)O)O)O)OP(=O)(O)O; C[C](CO)(O[P]
    (O)(O)=O)[CH](O)CO[P](O)(=O)O[P](O)(=O)O
    C[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)
    N; CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C
    (O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O; C[
    C@@](CO)(O[P](O)(O)=O)[C@H](O)CO[P@@](O)
    (=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)
    [C@@H]1O)N2C=CC(=NC2=O)N; O=P(O)(O)OC(C)
    (CO)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O
    )N=C(N)C=C1)C(O)C2O    		 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL 2-PHOSPHATE
    36456 SUE
    CHEMBL2063090
    DB11575
    ZINC000095551509    		 20 C38 H50 N6 O9 S InChI=1S/C38H50N6O9S/c1-6
    -22-19-38(22,35(47)43-54(
    49,50)25-13-14-25)42-32(4
    5)29-18-24-20-44(29)34(46
    )31(37(2,3)4)41-36(48)53-
    30-16-21(30)10-8-7-9-11-2
    7-33(52-24)40-28-17-23(51
    -5)12-15-26(28)39-27/h6,1
    2,15,17,21-22,24-25,29-31
    H,1,7-11,13-14,16,18-20H2
    ,2-5H3,(H,41,48)(H,42,45)
    (H,43,47)/t21-,22-,24-,29
    +,30-,31-,38-/m1/s1;
    OBMNJSNZOWALQB-NCQNOWPTSA-N    		 CC(C)(C)[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O
    )N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4
    )Oc5c(nc6ccc(cc6n5)OC)CCCCC[C@@H]7C[C@H]
    7OC(=O)N1; COc1ccc2nc3CCCCC[CH]4C[CH]4OC
    (=O)N[CH](C(=O)[N]5C[CH](C[CH]5C(=O)N[C]
    6(C[CH]6C=C)C(=O)N[S](=O)(=O)C7CC7)Oc3nc
    2c1)C(C)(C)C; O=S(=O)(NC(=O)C6(NC(=O)C1N
    2C(=O)C(NC(=O)OC5C(CCCCCc3nc4c(nc3OC(C1)
    C2)cc(OC)cc4)C5)C(C)(C)C)CC6/C=C)C7CC7;
    CC(C)(C)C1C(=O)N2CC(CC2C(=O)NC3(CC3C=C)C
    (=O)NS(=O)(=O)C4CC4)Oc5c(nc6ccc(cc6n5)OC
    )CCCCCC7CC7OC(=O)N1; COc1ccc2nc3CCCCC[C@
    @H]4C[C@H]4OC(=O)N[C@H](C(=O)[N@]5C[C@@H
    ](C[C@H]5C(=O)N[C@@]6(C[C@H]6C=C)C(=O)N[
    S](=O)(=O)C7CC7)Oc3nc2c1)C(C)(C)C    		 (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec ino[11,12-b]quinoxaline-8-carboxamide;
    Grazoprevir, MK-5172
    36457 SUF 3 C4 H14 O7 P2 S InChI=1S/C4H14O7P2S/c1-14
    (2)3-4(5,12(6,7)8)13(9,10
    )11/h5,14H,3H2,1-2H3,(H2,
    6,7,8)(H2,9,10,11);
    QRMZYUMGWARYEI-UHFFFAOYSA-N    		 CS(C)CC(O)(P(=O)(O)O)P(=O)(O)O; C[SH](C)
    CC(O)([P](O)(O)=O)[P](O)(O)=O; O=P(O)(O)
    C(O)(P(=O)(O)O)CS(C)C    		 [2-(DIMETHYL-LAMBDA~4~-SULFANYL)-1-HYDROXYETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
    36458 SUG
    DB02501
    ZINC000001529628    		 5 C10 H18 N4 O5 InChI=1S/C10H18N4O5/c11-1
    0(12)13-5-1-2-6(9(18)19)1
    4-7(15)3-4-8(16)17/h6H,1-
    5H2,(H,14,15)(H,16,17)(H,
    18,19)(H4,11,12,13)/t6-/m
    0/s1;
    UMOXFSXIFQOWTD-LURJTMIESA-N    		 NC(=N)NCCC[CH](NC(=O)CCC(O)=O)C(O)=O; C(
    C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CNC(=N)N;
    C(CC(C(=O)O)NC(=O)CCC(=O)O)CNC(=N)N; NC(
    =N)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O; O=C(
    NC(C(=O)O)CCCNC(=[N@H])N)CCC(=O)O    		 N~2~-(3-CARBOXYPROPANOYL)-L-ARGININE;
    N~2~-SUCCINYLARGININE
    36459 SUH
    ZINC000000391199    		 1 C5 H8 O4 InChI=1S/C5H8O4/c1-3(5(8)
    9)2-4(6)7/h3H,2H2,1H3,(H,
    6,7)(H,8,9)/t3-/m0/s1;
    WXUAQHNMJWJLTG-VKHMYHEASA-N    		 CC(CC(=O)O)C(=O)O; C[C@@H](CC(=O)O)C(=O)
    O; C[CH](CC(O)=O)C(O)=O; O=C(O)CC(C(=O)O
    )C; C[C@@H](CC(O)=O)C(O)=O    		 (2S)-2-methylbutanedioic acid
    36460 SUI
    ZINC000033478574    		 0 C6 H8 N2 O4 InChI=1S/C6H8N2O4/c7-3-1-
    4(9)8(6(3)12)2-5(10)11/h3
    H,1-2,7H2,(H,10,11)/t3-/m
    0/s1;
    DXYLVSIXCGPUHP-VKHMYHEASA-N    		 O=C1N(C(=O)CC1N)CC(=O)O; N[C@H]1CC(=O)N(
    CC(O)=O)C1=O; C1[C@@H](C(=O)N(C1=O)CC(=O
    )O)N; N[CH]1CC(=O)N(CC(O)=O)C1=O; C1C(C(
    =O)N(C1=O)CC(=O)O)N    		 (3-AMINO-2,5-DIOXO-1-PYRROLIDINYL)ACETIC ACID
    36461 SUJ
    ZINC000058649763    		 0 C9 H16 N2 O5 InChI=1S/C9H16N2O5/c1-4(1
    2)7(9(15)16)11-6(13)3-2-5
    (10)8(11)14/h4-7,12-13H,2
    -3,10H2,1H3,(H,15,16)/t4-
    ,5+,6-,7+/m1/s1;
    ODVCESWVBOFPFP-UCROKIRRSA-N    		 C[C@H]([C@@H](C(=O)O)N1[C@@H](CC[C@@H](C
    1=O)N)O)O; C[C@@H](O)[C@H](N1[C@H](O)CC[
    C@H](N)C1=O)C(O)=O; CC(C(C(=O)O)N1C(CCC(
    C1=O)N)O)O; C[CH](O)[CH](N1[CH](O)CC[CH]
    (N)C1=O)C(O)=O; O=C(O)C(N1C(=O)C(N)CCC1O
    )C(O)C    		 (2R,3R)-2-[(3S,6R)-3-AMINO-6-HYDROXY-2-OXOPIPERIDINYL]-3-HYDROXYBUTANOIC ACID
    36462 SUL 0 O4 S InChI=1/H2O4S/c1-5(2,3)4/
    h(H2,1,2,3,4)/p-2/fO4S/q-
    2;
    QAOWNCQODCNURD-RUKIOYKXCY    		 [O-]S(=O)(=O)[O-]; [O-][S]([O-])(=O)=O;
    [O-]S([O-])(=O)=O    		 SULFATE ANION
    36463 SUN
    ZINC000058649765    		 0 C7 H17 N2 O5 P InChI=1S/C7H17N2O5P/c1-4-
    13-15(12,9(2)3)14-5-6(8)7
    (10)11/h6H,4-5,8H2,1-3H3,
    (H,10,11)/t6-,15+/m0/s1;
    RIJCTVRGPFRGFH-WDDATRMLSA-N    		 CCOP(=O)(N(C)C)OCC(C(=O)O)N; CCO[P@](=O)
    (N(C)C)OC[C@@H](C(=O)O)N; CCO[P](=O)(OC[
    CH](N)C(O)=O)N(C)C; CCO[P@@](=O)(OC[C@H]
    (N)C(O)=O)N(C)C; O=P(OCC)(OCC(N)C(=O)O)N
    (C)C    		 O-[(R)-(DIMETHYLAMINO)(ETHOXY)PHOSPHORYL]-L-SERINE;
    TABUN CONJUGATED SERINE
    36464 SUO
    DB03582    		 10 C9 H16 N2 O5 InChI=1S/C9H16N2O5/c10-5-
    1-2-6(9(15)16)11-7(12)3-4
    -8(13)14/h6H,1-5,10H2,(H,
    11,12)(H,13,14)(H,15,16)/
    t6-/m0/s1;
    VWXQFHJBQHTHMK-LURJTMIESA-N    		 NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O; C(CC(C(
    =O)O)NC(=O)CCC(=O)O)CN; NCCC[CH](NC(=O)C
    CC(O)=O)C(O)=O; O=C(NC(C(=O)O)CCCN)CCC(=
    O)O; C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CN    		 N~2~-(3-CARBOXYPROPANOYL)-L-ORNITHINE;
    N~2~-SUCCINYLORNITHINE
    36465 SUP 0 C12 H23 O14 P InChI=1S/C12H23O14P/c13-1
    -4-6(15)8(17)9(18)11(24-4
    )26-12(3-14)10(19)7(16)5(
    25-12)2-23-27(20,21)22/h4
    -11,13-19H,1-3H2,(H2,20,2
    1,22)/t4-,5-,6-,7-,8+,9-,
    10+,11-,12+/m1/s1;
    PJTTXANTBQDXME-UGDNZRGBSA-N    		 OC[CH]1O[CH](O[C]2(CO)O[CH](CO[P](O)(O)=
    O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O; O=
    P(O)(O)OCC2OC(OC1OC(CO)C(O)C(O)C1O)(C(O)
    C2O)CO; C(C1C(C(C(C(O1)OC2(C(C(C(O2)COP(
    =O)(O)O)O)O)CO)O)O)O)O; OC[C@H]1O[C@H](O
    [C@]2(CO)O[C@H](CO[P](O)(O)=O)[C@@H](O)[
    C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O; C([C@
    @H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([
    C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CO)
    O)O)O)O    		 SUCROSE-6-PHOSHPATE
    36466 SUQ
    CHEMBL5079298    		 1 C11 H7 Cl N4 O S InChI=1S/C11H7ClN4OS/c12-
    7-1-3-8(4-2-7)18-10-6-5-9
    -13-14-11(17)16(9)15-10/h
    1-6H,(H,14,17);
    YMDYCZLBRZYSTF-UHFFFAOYSA-N    		 Clc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1; c1cc(
    ccc1SC2=NN3C(=NNC3=O)C=C2)Cl    		 6-((4-chlorophenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one;
    6-(4-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
    36467 SUR
    CHEMBL384771
    ZINC000013517211    		 0 C9 H13 N2 O8 P S InChI=1S/C9H13N2O8PS/c12-
    5-1-2-11(9(21)10-5)8-7(14
    )6(13)4(19-8)3-18-20(15,1
    6)17/h1-2,4,6-8,13-14H,3H
    2,(H,10,12,21)(H2,15,16,1
    7)/t4-,6-,7-,8-/m1/s1;
    OEUXFECIJDETRF-XVFCMESISA-N    		 O=C1NC(=S)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)
    O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O
    )N2C=CC(=O)NC2=S; C1=CN(C(=S)NC1=O)C2C(C
    (C(O2)COP(=O)(O)O)O)O; C1=CN(C(=S)NC1=O)
    [C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O
    )O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[
    P](O)(O)=O)N2C=CC(=O)NC2=S    		 1-(BETA-D-RIBOFURANOSYL)-2-THIO-URACIL-5'-PHOSPHATE
    36468 SUS
    ZINC000098209427    		 10 C6 H13 N O14 S3 InChI=1S/C6H13NO14S3/c8-4
    -2(1-19-23(13,14)15)20-6(
    9)3(7-22(10,11)12)5(4)21-
    24(16,17)18/h2-9H,1H2,(H,
    10,11,12)(H,13,14,15)(H,1
    6,17,18)/t2-,3-,4-,5-,6+/
    m1/s1;
    VPSCBZXJXYLJOH-UKFBFLRUSA-N    		 C(C1C(C(C(C(O1)O)NS(=O)(=O)O)OS(=O)(=O)O
    )O)OS(=O)(=O)O; C([C@@H]1[C@H]([C@@H]([C
    @H]([C@H](O1)O)NS(=O)(=O)O)OS(=O)(=O)O)O
    )OS(=O)(=O)O; N(C1C(OC(C(C1OS(O)(=O)=O)O
    )COS(=O)(O)=O)O)S(=O)(O)=O; O[CH]1O[CH](
    CO[S](O)(=O)=O)[CH](O)[CH](O[S](O)(=O)=O
    )[CH]1N[S](O)(=O)=O; O[C@H]1O[C@H](CO[S]
    (O)(=O)=O)[C@@H](O)[C@H](O[S](O)(=O)=O)[
    C@H]1N[S](O)(=O)=O    		 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose;
    3,6-di-O-sulfo-N-sulfo-alpha-D-glucosamine;
    2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucose;
    2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-D-glucose;
    2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-glucose
    36469 SUT
    CHEMBL5076852    		 1 C12 H10 N4 O S InChI=1S/C12H10N4OS/c1-8-
    3-2-4-9(7-8)18-11-6-5-10-
    13-14-12(17)16(10)15-11/h
    2-7H,1H3,(H,14,17);
    VXFWYSKRDAZEEN-UHFFFAOYSA-N    		 Cc1cccc(c1)SC2=NN3C(=NNC3=O)C=C2; Cc1ccc
    c(SC2=NN3C(=O)NN=C3C=C2)c1    		 6-(m-tolylthio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one;
    6-(3-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
    36470 SUU 1 C16 H13 N5 O InChI=1S/C16H13N5O/c17-8-
    12(15(18)22)7-10-2-1-3-11
    (6-10)14-13-4-5-19-16(13)
    21-9-20-14/h1-6,9,12H,7H2
    ,(H2,18,22)(H,19,20,21)/t
    12-/m0/s1;
    BYJKVECBNPFLPT-LBPRGKRZSA-N    		 c1cc(cc(c1)c2c3cc[nH]c3ncn2)CC(C#N)C(=O)
    N; NC(=O)C(C#N)Cc1cccc(c1)c1ncnc2[NH]ccc
    12; c1cc(cc(c1)c2c3cc[nH]c3ncn2)C[C@@H](
    C#N)C(=O)N; NC(=O)[CH](Cc1cccc(c1)c2ncnc
    3[nH]ccc23)C#N; NC(=O)[C@@H](Cc1cccc(c1)
    c2ncnc3[nH]ccc23)C#N    		 (E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form
    36471 SUV
    CHEMBL1083659
    DB09034
    ZINC000049036447    		 6 C23 H23 Cl N6 O2 InChI=1S/C23H23ClN6O2/c1-
    15-3-5-20(30-25-8-9-26-30
    )18(13-15)22(31)29-12-11-
    28(10-7-16(29)2)23-27-19-
    14-17(24)4-6-21(19)32-23/
    h3-6,8-9,13-14,16H,7,10-1
    2H2,1-2H3/t16-/m1/s1;
    JYTNQNCOQXFQPK-MRXNPFEDSA-N    		 O=C(c2cc(ccc2n1nccn1)C)N5C(C)CCN(c3nc4cc
    (Cl)ccc4o3)CC5; C[C@@H]1CCN(CCN1C(=O)c2c
    c(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4; Cc1cc
    c(c(c1)C(=O)N2CCN(CCC2C)c3nc4cc(ccc4o3)C
    l)n5nccn5; Cc1ccc(c(c1)C(=O)N2CCN(CC[C@H
    ]2C)c3nc4cc(ccc4o3)Cl)n5nccn5; C[CH]1CCN
    (CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl
    )cc5n4    		 [(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone;
    suvorexant
    36472 SUW
    ZINC000058661282    		 1 C23 H28 N2 O9 InChI=1S/C23H28N2O9/c1-12
    (26)25-18-16(27)10-23(33-
    2,22(31)32)34-20(18)19(29
    )17(28)11-24-21(30)15-8-7
    -13-5-3-4-6-14(13)9-15/h3
    -9,16-20,27-29H,10-11H2,1
    -2H3,(H,24,30)(H,25,26)(H
    ,31,32)/t16-,17+,18+,19+,
    20+,23+/m0/s1;
    NCJJDBXUFQPTHE-GCIBVHORSA-N    		 O=C(c2cc1ccccc1cc2)NCC(O)C(O)C3OC(OC)(C(
    =O)O)CC(O)C3NC(=O)C; CC(=O)N[C@@H]1[C@H]
    (C[C@@](O[C@H]1[C@@H]([C@@H](CNC(=O)c2cc
    c3ccccc3c2)O)O)(C(=O)O)OC)O; CO[C]1(C[CH
    ](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)C
    NC(=O)c2ccc3ccccc3c2)C(O)=O; CO[C@@]1(C[
    C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)
    [C@H](O)CNC(=O)c2ccc3ccccc3c2)C(O)=O; CC
    (=O)NC1C(CC(OC1C(C(CNC(=O)c2ccc3ccccc3c2
    )O)O)(C(=O)O)OC)O    		 ME-A-9-N-(NAPHTHYL-2-CARBONYL)-AMINO-9-DEOXY-NEU5AC
    36473 SUX 1 C21 H23 N5 O InChI=1S/C21H23N5O/c1-3-8
    -14(9-4-1)18-15-10-5-2-6-
    11-16(15)22-20(17-12-7-13
    -27-17)19(18)21-23-25-26-
    24-21/h1,3-4,8-9,17H,2,5-
    7,10-13H2,(H,23,24,25,26)
    /t17-/m0/s1;
    SKRDIGRVKJJTFE-KRWDZBQOSA-N    		 c1ccc(cc1)c2c3c(nc(c2c4[nH]nnn4)[C@@H]5C
    CCO5)CCCCC3; c1ccc(cc1)c2c3c(nc(c2c4[nH]
    nnn4)C5CCCO5)CCCCC3; C1CCc2nc([CH]3CCCO3
    )c(c4[nH]nnn4)c(c2CC1)c5ccccc5; C1CCc2nc
    ([C@@H]3CCCO3)c(c4[nH]nnn4)c(c2CC1)c5ccc
    cc5; C1CCCCc2c1nc(C1CCCO1)c(c1nnn[NH]1)c
    2c1ccccc1    		 (3P)-2-[(2S)-oxolan-2-yl]-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
    36474 SUY
    ZINC000263620849    		 1 C17 H18 Cl N7 S InChI=1S/C17H18ClN7S/c1-2
    -11-13(18)12-15(22-11)23-
    17(26-8-3-20-7-21-4-8)24-
    16(12)25-5-9-10(6-25)14(9
    )19/h3-4,7,9-10,14H,2,5-6
    ,19H2,1H3,(H,22,23,24)/t9
    -,10+,14+;
    OOKWYXHTSPTWDS-MSRIBSCDSA-N    		 Clc3c2c(nc(Sc1cncnc1)nc2nc3CC)N5CC4C(N)C
    4C5; CCc1c(c2c([nH]1)nc(nc2N3C[C@@H]4[C@
    H](C3)C4N)Sc5cncnc5)Cl; CCc1c(c2c([nH]1)
    nc(nc2N3CC4C(C3)C4N)Sc5cncnc5)Cl; CCc1[n
    H]c2nc(Sc3cncnc3)nc(N4C[CH]5[CH](N)[CH]5
    C4)c2c1Cl; CCc1[nH]c2nc(Sc3cncnc3)nc(N4C
    [C@H]5[C@H](N)[C@H]5C4)c2c1Cl    		 (1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
    36475 SUZ
    CHEMBL4525719
    ZINC000004475353    		 13 C20 H17 F O3 S InChI=1S/C20H17FO3S/c1-12
    -17(9-13-3-6-15(7-4-13)25
    (2)24)16-8-5-14(21)10-19(
    16)18(12)11-20(22)23/h3-1
    0H,11H2,1-2H3,(H,22,23)/b
    17-9-/t25-/m1/s1;
    MLKXDPUZXIRXEP-LQVWSKNFSA-N    		 CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)[S@](=O)
    C)F)CC(=O)O; CC1=C(CC(O)=O)c2cc(F)ccc2\C
    1=C/c3ccc(cc3)[S@@](C)=O; CC1=C(CC(O)=O)
    c2cc(F)ccc2C1=Cc3ccc(cc3)[S](C)=O; O=S(c
    1ccc(cc1)/C=C3\c2ccc(F)cc2C(=C3C)CC(=O)O
    )C; CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)S(=O)C)
    F)CC(=O)O    		 [(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid;
    SULINDAC
    36476 SV0 1 C27 H43 F O2 InChI=1S/C27H43FO2/c1-18-
    8-11-23(29)16-21(18)10-9-
    20-7-6-14-27(5)24(12-13-2
    5(20)27)19(2)15-22(28)17-
    26(3,4)30/h9-10,19,22-25,
    29-30H,1,6-8,11-17H2,2-5H
    3/b20-9+,21-10-/t19-,22-,
    23+,24-,25+,27-/m1/s1;
    GFRHQHOVEZIWBD-VCAQAZSGSA-N    		 C[C@H](C[C@H](CC(C)(C)O)F)[C@H]1CC[C@@H]
    \2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)
    C; C[C@H](C[C@@H](F)CC(C)(C)O)[C@H]1CC[C
    @H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)CCC/
    3=C; C[CH](C[CH](F)CC(C)(C)O)[CH]1CC[CH]
    2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C; CC(CC
    (CC(C)(C)O)F)C1CCC2C1(CCCC2=CC=C3CC(CCC3
    =C)O)C    		 (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},4~{R})-4-fluoranyl-6-methyl-6-oxidanyl-heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
    36477 SV1
    ZINC000095920857    		 1 C17 H17 N O3 InChI=1S/C17H17NO3/c18-16
    -7-6-14(15(10-16)12-19)11
    -17(20)21-9-8-13-4-2-1-3-
    5-13/h1-7,10,12H,8-9,11,1
    8H2;
    VKURJRUODVXQJZ-UHFFFAOYSA-N    		 c1ccc(cc1)CCOC(=O)Cc2ccc(cc2C=O)N; O=C(O
    CCc1ccccc1)Cc2c(cc(N)cc2)C=O; Nc1ccc(CC(
    =O)OCCc2ccccc2)c(C=O)c1    		 2-phenylethyl 2-(4-azanyl-2-methanoyl-phenyl)ethanoate
    36478 SV2
    CHEMBL2325752
    ZINC000095582145    		 6 C11 H19 N5 O9 P2 InChI=1S/C11H19N5O9P2/c12
    -11-14-9-8(10(17)15-11)13
    -4-16(9)1-7(2-24-5-26(18,
    19)20)3-25-6-27(21,22)23/
    h4,7H,1-3,5-6H2,(H2,18,19
    ,20)(H2,21,22,23)(H3,12,1
    4,15,17);
    VGXYLSOVNUSSKA-UHFFFAOYSA-N    		 c1nc2c(n1CC(COCP(=O)(O)O)COCP(=O)(O)O)NC
    (=NC2=O)N; O=P(O)(O)COCC(COCP(=O)(O)O)Cn
    1c2NC(=NC(=O)c2nc1)N; NC1=NC(=O)c2ncn(CC
    (COC[P](O)(O)=O)COC[P](O)(O)=O)c2N1    		 [{2-[(guanine-9-yl)methyl]propane-1,3-diyl}bis(oxymethylene)]bis(phosphonic acid)
    36479 SV4
    ZINC000019015162    		 1 C11 H17 N3 InChI=1S/C11H17N3/c1-10-4
    -2-6-13-11(10)14-8-3-5-12
    -7-9-14/h2,4,6,12H,3,5,7-
    9H2,1H3;
    ATUSBQCZIPECGZ-UHFFFAOYSA-N    		 Cc1cccnc1N2CCCNCC2 1-(3-methylpyridin-2-yl)-1,4-diazepane
    36480 SV5
    CHEMBL4796728
    ZINC000014986151    		 1 C14 H12 N2 O InChI=1S/C14H12N2O/c17-14
    -12-7-9-16(13(12)6-8-15-1
    4)10-11-4-2-1-3-5-11/h1-9
    H,10H2,(H,15,17);
    VFDCHRWQDACBOK-UHFFFAOYSA-N    		 c1ccc(cc1)Cn2ccc3c2C=CNC3=O; O=C1NC=Cc2n
    (Cc3ccccc3)ccc12    		 1-(phenylmethyl)-5~{H}-pyrrolo[3,2-c]pyridin-4-one
    36481 SV6
    ZINC000089364972    		 12 C36 H55 N7 O6 InChI=1S/C36H55N7O6/c1-5-
    10-25(29(44)34(48)39-23-1
    5-16-23)40-33(47)28-24-14
    -9-13-22(24)20-43(28)35(4
    9)30(36(2,3)4)42-32(46)27
    (21-11-7-6-8-12-21)41-31(
    45)26-19-37-17-18-38-26/h
    17-19,21-25,27-30,44H,5-1
    6,20H2,1-4H3,(H,39,48)(H,
    40,47)(H,41,45)(H,42,46)/
    t22-,24-,25-,27-,28-,29+,
    30+/m0/s1;
    FTZGWEAUHOMNIG-FJRGXGLZSA-N    		 CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1
    C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c3cnccn3)
    C4CCCCC4)C(C)(C)C)[C@@H](O)C(=O)NC5CC5;
    O=C(NC1CC1)C(O)C(NC(=O)C4N(C(=O)C(NC(=O)
    C(NC(=O)c2nccnc2)C3CCCCC3)C(C)(C)C)CC5CC
    CC45)CCC; CCC[C@@H]([C@H](C(=O)NC1CC1)O)
    NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H
    ](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)c5
    cnccn5; CCC[CH](NC(=O)[CH]1[CH]2CCC[CH]2
    CN1C(=O)[CH](NC(=O)[CH](NC(=O)c3cnccn3)C
    4CCCCC4)C(C)(C)C)[CH](O)C(=O)NC5CC5; CCC
    C(C(C(=O)NC1CC1)O)NC(=O)C2C3CCCC3CN2C(=O
    )C(C(C)(C)C)NC(=O)C(C4CCCCC4)NC(=O)c5cnc
    cn5    		 (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide;
    TELAPREVIR, bound form
    36482 SV7
    CHEMBL179801
    ZINC000001555311    		 7 C6 H7 O3 P InChI=1S/C6H7O3P/c7-10(8,
    9)6-4-2-1-3-5-6/h1-5H,(H2
    ,7,8,9);
    QLZHNIAADXEJJP-UHFFFAOYSA-N    		 O=P(O)(O)c1ccccc1; O[P](O)(=O)c1ccccc1;
    c1ccc(cc1)P(=O)(O)O    		 phenylphosphonic acid
    36483 SV8
    CHEMBL4747073    		 1 C20 H16 N4 O InChI=1S/C20H16N4O/c25-20
    -18-17(11-24-20)16(10-21-
    18)14-7-15-13(8-22-19(15)
    23-9-14)6-12-4-2-1-3-5-12
    /h1-5,7-10,21H,6,11H2,(H,
    22,23)(H,24,25);
    QHODOVGQIJJDRT-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2c[nH]c3c2cc(cn3)c4c[nH]c5c4
    CNC5=O; O=C1NCc2c1[nH]cc2c3cnc4[nH]cc(Cc
    5ccccc5)c4c3    		 3-[3-(phenylmethyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dihydro-1~{H}-pyrrolo[3,4-b]pyrrol-6-one
    36484 SV9 2 C48 H51 N9 O16 P2 InChI=1S/C48H51N9O16P2/c1
    -25-17-32-33(18-26(25)2)5
    7(37(60)16-13-27-11-14-29
    (15-12-27)31-10-6-9-30(19
    -31)28-7-4-3-5-8-28)39-45
    (53-48(65)54-46(39)64)55(
    32)20-34(58)40(61)35(59)2
    1-70-74(66,67)73-75(68,69
    )71-22-36-41(62)42(63)47(
    72-36)56-24-52-38-43(49)5
    0-23-51-44(38)56/h3-12,14
    -15,17-19,23-24,34-36,40-
    42,47,58-59,61-63H,13,16,
    20-22H2,1-2H3,(H,66,67)(H
    ,68,69)(H2,49,50,51)(H2,5
    3,54,64,65)/t34-,35+,36+,
    40-,41+,42+,47+/m0/s1;
    HCIJKGPDCNLZBW-KDSHSZFRSA-N    		 Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)O
    P(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)
    O)O)O)NC(=O)NC3=O)C(=O)CCc7ccc(cc7)c8ccc
    c(c8)c9ccccc9; Cc1cc2N(C[C@H](O)[C@H](O)
    [C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O
    [C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)
    C6=C(N(C(=O)CCc7ccc(cc7)c8cccc(c8)c9cccc
    c9)c2cc1C)C(=O)NC(=O)N6; Cc1cc2N(C[CH](O
    )[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC
    [CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc4
    5)C6=C(N(C(=O)CCc7ccc(cc7)c8cccc(c8)c9cc
    ccc9)c2cc1C)C(=O)NC(=O)N6; Cc1cc2c(cc1C)
    N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O
    )OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4
    )n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C(
    =O)CCc7ccc(cc7)c8cccc(c8)c9ccccc9    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[7,8-dimethyl-2,4-bis(oxidanylidene)-5-[3-[4-(3-phenylphenyl)phenyl]propanoyl]-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
    36485 SVA
    DB04031    		 0 C3 H7 N O7 V InChI=1S/C3H6NO3.H2O.3O.V
    /c4-2(1-5)3(6)7;;;;;/h2H,
    1,4H2,(H,6,7);1H2;;;;/q-1
    ;;3*-1;+2/p-1/t2-;;;;;/m0
    ...../s1;
    SYKYEBJDHHGBFL-PUAMRSTPSA-M    		 N[C@@H](CO[V](O)([O-])([O-])[O-])C(O)=O;
    C([C@@H](C(=O)O)N)O[V](O)([O-])([O-])[O
    -]; N[CH](CO[V](O)([O-])([O-])[O-])C(O)=
    O; C(C(C(=O)O)N)O[V](O)([O-])([O-])[O-];
    [O-][V]([O-])([O-])(O)OCC(N)C(=O)O    		 SERINE VANADATE
    36486 SVB
    CHEMBL4068716    		 1 C17 H17 Cl3 N4 O2 S2 InChI=1S/C17H17Cl3N4O2S2/
    c1-22-4-6-23(7-5-22)21-14
    (25)9-24-16(26)13(28-17(2
    4)27)8-10-11(18)2-3-12(19
    )15(10)20/h2-3,8H,4-7,9H2
    ,1H3,(H,21,25)/b13-8-;
    GTHJLNHVDYJCCB-JYRVWZFOSA-N    		 CN1CCN(CC1)NC(=O)CN2C(=S)S\C(=C/c3c(Cl)c
    cc(Cl)c3Cl)C2=O; CN1CCN(CC1)NC(=O)CN2C(=
    O)C(=Cc3c(ccc(c3Cl)Cl)Cl)SC2=S; O=C(NN1C
    CN(C)CC1)CN2C(=O)C(\SC2=S)=C\c3c(Cl)ccc(
    Cl)c3Cl; CN1CCN(CC1)NC(=O)CN2C(=O)/C(=C/
    c3c(ccc(c3Cl)Cl)Cl)/SC2=S; CN1CCN(CC1)NC
    (=O)CN2C(=S)SC(=Cc3c(Cl)ccc(Cl)c3Cl)C2=O    		 N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-(2,3,6-trichlorobenzylidene)-1,3-thiazolidin-3-yl]acetamide
    36487 SVD 1 C8 H16 N2 O2 InChI=1S/C8H16N2O2/c1-8(2
    ,3)6-5-7(11)9(4)10(6)12/h
    6,12H,5H2,1-4H3/t6-/m1/s1;
    WSOJYUWEGFKKBH-ZCFIWIBFSA-N    		 CC(C)(C)[C@H]1CC(=O)N(N1O)C; CC(C)(C)C1C
    C(=O)N(N1O)C; CN1N(O)[C@H](CC1=O)C(C)(C)
    C; CN1N(O)[CH](CC1=O)C(C)(C)C    		 (5~{R})-5-~{tert}-butyl-2-methyl-1-oxidanyl-pyrazolidin-3-one
    36488 SVE
    CHEMBL1236095
    ZINC000058649424    		 3 C35 H39 F3 N8 O3 InChI=1S/C35H39F3N8O3/c1-
    5-20-8-7-9-21(6-2)28(20)4
    2-33(48)30-25-12-10-23-19
    -39-34(43-29(23)31(25)46(
    4)44-30)41-26-13-11-22(18
    -27(26)49-35(36,37)38)32(
    47)40-24-14-16-45(3)17-15
    -24/h7-9,11,13,18-19,24H,
    5-6,10,12,14-17H2,1-4H3,(
    H,40,47)(H,42,48)(H,39,41
    ,43);
    JFOAJUGFHDCBJJ-UHFFFAOYSA-N    		 CCc1cccc(c1NC(=O)c2c3c(n(n2)C)-c4c(cnc(n
    4)Nc5ccc(cc5OC(F)(F)F)C(=O)NC6CCN(CC6)C)
    CC3)CC; O=C(Nc1c(cccc1CC)CC)c4nn(c3c2nc(
    ncc2CCc34)Nc6ccc(C(=O)NC5CCN(C)CC5)cc6OC
    (F)(F)F)C; CCc1cccc(CC)c1NC(=O)c2nn(C)c3
    c2CCc4cnc(Nc5ccc(cc5OC(F)(F)F)C(=O)NC6CC
    N(C)CC6)nc34    		 N-(2,6-DIETHYLPHENYL)-1-METHYL-8-({4-[(1-METHYLPIPERIDIN-4-YL)CARBAMOYL]-2-(TRIFLUOROMETHOXY)PHENYL}AMINO)-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
    36489 SVF
    CHEMBL4212506    		 2 C14 H18 F N O InChI=1S/C14H18FNO/c1-11(
    17)16-8-6-13(7-9-16)10-12
    -2-4-14(15)5-3-12/h2-5,13
    H,6-10H2,1H3;
    OOMYIKQRRZLESA-UHFFFAOYSA-N    		 CC(=O)N1CCC(CC1)Cc2ccc(F)cc2; CC(=O)N1CC
    C(CC1)Cc2ccc(cc2)F    		 1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone
    36490 SVG 1 C14 H13 Cl N2 InChI=1S/C14H13ClN2/c1-11
    (13-4-6-14(15)7-5-13)17-1
    0-12-3-2-8-16-9-12/h2-9H,
    10H2,1H3/b17-11+;
    ZIGCQVKVNGOYBI-GZTJUZNOSA-N    		 CC(=NCc1cccnc1)c2ccc(cc2)Cl; CC(=NCc1ccc
    nc1)c2ccc(Cl)cc2; C/C(=N\Cc1cccnc1)/c2cc
    c(cc2)Cl    		 (~{E})-1-(4-chlorophenyl)-~{N}-(pyridin-3-ylmethyl)ethanimine
    36491 SVH
    CHEMBL4743552    		 1 C13 H9 F N4 O InChI=1S/C13H9FN4O/c14-6-
    1-7(9-5-17-18-11(9)2-6)8-
    3-15-12-10(8)4-16-13(12)1
    9/h1-3,5,15H,4H2,(H,16,19
    )(H,17,18);
    HAQWDJLVWPNOMF-UHFFFAOYSA-N    		 Fc1cc2[nH]ncc2c(c1)c3c[nH]c4C(=O)NCc34;
    c1c(cc2c(c1c3c[nH]c4c3CNC4=O)cn[nH]2)F    		 3-(6-fluoranyl-1~{H}-indazol-4-yl)-4,5-dihydro-1~{H}-pyrrolo[3,4-b]pyrrol-6-one
    36492 SVI
    ZINC000001695126    		 1 C5 H4 N4 InChI=1S/C5H4N4/c1-2-9-4-
    7-8-5(9)3-6-1/h1-4H;
    NVSPJDGXKBDYIZ-UHFFFAOYSA-N    		 c1cncc2nncn12; c1cn2cnnc2cn1 (4S)-[1,2,4]triazolo[4,3-a]pyrazine
    36493 SVJ
    CHEMBL3084978
    ZINC000100013524    		 1 C8 H16 N2 InChI=1S/C8H16N2/c1-10-7-
    2-3-8(10)5-6(9)4-7/h6-8H,
    2-5,9H2,1H3/t6-,7+,8-;
    HJGMRAKQWLKWMH-RNLVFQAGSA-N    		 CN1[C@@H]2CC[C@H]1CC(C2)N; CN1C2CCC1CC(C
    2)N; CN1[CH]2CC[CH]1C[CH](N)C2; CN1[C@H]
    2CC[C@@H]1C[C@H](N)C2    		 (1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
    36494 SVK
    CHEMBL4744343
    ZINC000079025620    		 1 C14 H12 N2 InChI=1S/C14H12N2/c1-2-5-
    11(6-3-1)9-12-10-16-14-13
    (12)7-4-8-15-14/h1-8,10H,
    9H2,(H,15,16);
    GZMFYYLEABBTHR-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2c[nH]c3c2cccn3; C(c1ccccc1)
    c2c[nH]c3ncccc23    		 3-(phenylmethyl)-1~{H}-pyrrolo[2,3-b]pyridine
    36495 SVL 1 C17 H25 Cl N2 O InChI=1S/C17H25ClN2O/c1-1
    3(2)9-17-12-19(14(3)21)7-
    8-20(17)11-15-5-4-6-16(18
    )10-15/h4-6,10,13,17H,7-9
    ,11-12H2,1-3H3/t17-/m1/s1;
    NQWZHKWPOKKPNU-QGZVFWFLSA-N    		 CC(C)C[C@@H]1CN(CCN1Cc2cccc(c2)Cl)C(=O)C
    ; CC(C)C[CH]1CN(CCN1Cc2cccc(Cl)c2)C(C)=O
    ; CC(C)CC1CN(CCN1Cc2cccc(c2)Cl)C(=O)C; C
    C(C)C[C@@H]1CN(CCN1Cc2cccc(Cl)c2)C(C)=O;
    CC(C)CC1CN(CCN1Cc1cc(Cl)ccc1)C(C)=O    		 1-[(3R)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one
    36496 SVM
    ZINC000004307267    		 1 C15 H21 N3 S InChI=1S/C15H21N3S/c19-15
    (17-8-6-13-3-1-2-7-16-13)
    18-14-10-11-4-5-12(14)9-1
    1/h1-3,7,11-12,14H,4-6,8-
    10H2,(H2,17,18,19)/t11-,1
    2+,14+/m0/s1;
    OUSKFHAFKTWQAS-OUCADQQQSA-N    		 S=C(NCCc1ccccn1)N[C@@H]2C[C@H]3CC[C@@H]2
    C3; c1ccnc(c1)CCNC(=S)N[C@@H]2C[C@H]3CC[
    C@@H]2C3; S=C(NCCc1ccccn1)N[CH]2C[CH]3CC
    [CH]2C3; c1ccnc(c1)CCNC(=S)NC2CC3CCC2C3    		 1-[(1~{R},2~{R},4~{S})-2-bicyclo[2.2.1]heptanyl]-3-(2-pyridin-2-ylethyl)thiourea
    36497 SVN
    ZINC000012370881    		 1 C6 H5 N3 S InChI=1S/C6H5N3S/c7-4-3-1
    0-6-5(4)8-1-2-9-6/h1-3H,7
    H2;
    ZRVKSPNBHZCQKY-UHFFFAOYSA-N    		 Nc1csc2nccnc12; c1cnc2c(n1)c(cs2)N; n1c2
    scc(c2ncc1)N    		 thieno[2,3-b]pyrazin-7-amine
    36498 SVO
    CHEMBL3819628
    ZINC000653912184    		 2 C8 H11 N3 O4 S InChI=1S/C8H11N3O4S/c1-10
    (2)7-3-5-8(6-4-7)16(14,15
    )9-11(12)13/h3-6,9H,1-2H3;
    MFSGHOZRLKMKMG-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)[S](=O)(=O)N[N+]([O-])=O;
    CN(C)c1ccc(cc1)S(=O)(=O)N[N+](=O)[O-]    		 4-(dimethylamino)-~{N}-nitro-benzenesulfonamide
    36499 SVP 2 C29 H46 Cl N3 O2 P Pd S InChI=1S/C20H38N3O2PS.C9H
    8.ClH.Pd/c1-19(2,3)26(20(
    4,5)6)12-11-21-16(24)10-8
    -7-9-15-17-14(13-27-15)22
    -18(25)23-17;1-2-6-9-7-4-
    3-5-8-9;;/h14-15,17H,7-13
    H2,1-6H3,(H,21,24)(H2,22,
    23,25);2-5,7-8H,1H2;1H;/t
    14-,15-,17-;;;/m0.../s1;
    VFIKYJJBNYQPLX-CRZSKOOBSA-N    		 CC(C)(C)P(CCNC(=O)CCCC[C@@H]1SC[C@@H]2NC
    (=O)N[C@H]12)C(C)(C)C.Cl[Pd]3CC=C3c4cccc
    c4; CC(C)(C)[P](CCNC(=O)CCCC[C@H]1[C@@H]
    2[C@H](CS1)NC(=O)N2)(C(C)(C)C)[Pd]3(CC=C
    3c4ccccc4)Cl; CC(C)(C)P(CCNC(=O)CCCC[CH]
    1SC[CH]2NC(=O)N[CH]12)C(C)(C)C.Cl[Pd]3CC
    =C3c4ccccc4; C4(CCCCC(NCCP(C(C)(C)C)([Pd
    ]1(Cl)CC=C1c2ccccc2)C(C)(C)C)=O)C3NC(=O)
    NC3CS4; CC(C)(C)[P](CCNC(=O)CCCCC1C2C(CS
    1)NC(=O)N2)(C(C)(C)C)[Pd]3(CC=C3c4ccccc4
    )Cl    		 chloro{di-tert-butyl[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]-lambda~5~-phosphanyl}(1-phenylprop-1-ene-1,3-diyl-kappa~2~C~1~,C~3~)palladium
    36500 SVQ
    ZINC000263620536    		 1 C20 H19 Cl2 N O3 InChI=1S/C20H19Cl2NO3/c21
    -14-7-5-13(6-8-14)11-12-2
    3-18(24)10-9-16(20(25)26)
    19(23)15-3-1-2-4-17(15)22
    /h1-8,16,19H,9-12H2,(H,25
    ,26)/t16-,19+/m1/s1;
    HVRGSGUCGHDVGY-APWZRJJASA-N    		 c1ccc(c(c1)C2C(CCC(=O)N2CCc3ccc(cc3)Cl)C
    (=O)O)Cl; c1ccc(c(c1)[C@H]2[C@@H](CCC(=O
    )N2CCc3ccc(cc3)Cl)C(=O)O)Cl; OC(=O)[C@@H
    ]1CCC(=O)N(CCc2ccc(Cl)cc2)[C@H]1c3ccccc3
    Cl; OC(=O)[CH]1CCC(=O)N(CCc2ccc(Cl)cc2)[
    CH]1c3ccccc3Cl    		 1-(4-CHLOROPHENETHYL)-2-(2-CHLOROPHENYL)-6-OXOPIPERIDINE-3-CARBOXYLIC ACID
    36501 SVR
    CHEMBL265502
    DB04786    		 67 C51 H40 N6 O23 S6 InChI=1S/C51H40N6O23S6/c1
    -25-9-11-29(49(60)54-37-1
    3-15-41(83(69,70)71)35-21
    -33(81(63,64)65)23-43(45(
    35)37)85(75,76)77)19-39(2
    5)56-47(58)27-5-3-7-31(17
    -27)52-51(62)53-32-8-4-6-
    28(18-32)48(59)57-40-20-3
    0(12-10-26(40)2)50(61)55-
    38-14-16-42(84(72,73)74)3
    6-22-34(82(66,67)68)24-44
    (46(36)38)86(78,79)80/h3-
    24H,1-2H3,(H,54,60)(H,55,
    61)(H,56,58)(H,57,59)(H2,
    52,53,62)(H,63,64,65)(H,6
    6,67,68)(H,69,70,71)(H,72
    ,73,74)(H,75,76,77)(H,78,
    79,80);
    FIAFUQMPZJWCLV-UHFFFAOYSA-N    		 O=S(=O)(O)c1c2c(cc(c1)S(=O)(=O)O)c(ccc2N
    C(=O)c3cc(c(cc3)C)NC(=O)c4cc(ccc4)NC(=O)
    Nc5cccc(c5)C(=O)Nc6c(ccc(c6)C(=O)Nc7ccc(
    c8c7c(cc(c8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(
    =O)O)C)S(=O)(=O)O; Cc1ccc(cc1NC(=O)c2ccc
    c(c2)NC(=O)Nc3cccc(c3)C(=O)Nc4cc(ccc4C)C
    (=O)Nc5ccc(c6c5c(cc(c6)S(=O)(=O)O)S(=O)(
    =O)O)S(=O)(=O)O)C(=O)Nc7ccc(c8c7c(cc(c8)
    S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O; Cc1ccc
    (cc1NC(=O)c2cccc(NC(=O)Nc3cccc(c3)C(=O)N
    c4cc(ccc4C)C(=O)Nc5ccc(c6cc(cc(c56)[S](O
    )(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O)c2)C(=
    O)Nc7ccc(c8cc(cc(c78)[S](O)(=O)=O)[S](O)
    (=O)=O)[S](O)(=O)=O    		 8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFON IC ACID;
    SURAMIN
    36502 SVS
    ZINC000095920813    		 10 C18 H22 N6 O6 S InChI=1S/C18H22N6O6S/c19-
    16-13-17(21-8-20-16)24(9-
    22-13)18-15(27)14(26)12(3
    0-18)7-23-31(28,29)6-5-10
    -3-1-2-4-11(10)25/h1-4,8-
    9,12,14-15,18,23,25-27H,5
    -7H2,(H2,19,20,21)/t12-,1
    4-,15-,18-/m1/s1;
    NIEGSPNRJDKALY-SCFUHWHPSA-N    		 c1ccc(c(c1)CCS(=O)(=O)NC[C@@H]2[C@H]([C@
    H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O; Nc1nc
    nc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)CCc4c
    cccc4O)[CH](O)[CH]3O; c1ccc(c(c1)CCS(=O)
    (=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O; O
    =S(=O)(NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C
    Cc4ccccc4O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H
    ](CN[S](=O)(=O)CCc4ccccc4O)[C@@H](O)[C@H
    ]3O    		 5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine
    36503 SVT
    CHEMBL15739
    ZINC000014983627    		 1 C8 H8 N2 O InChI=1S/C8H8N2O/c1-11-7-
    2-3-8-6(4-7)5-9-10-8/h2-5
    H,1H3,(H,9,10);
    GZWWDKIVVTXLFL-UHFFFAOYSA-N    		 COc1ccc2c(c1)cn[nH]2; COc1ccc2[nH]ncc2c1 5-methoxy-1~{H}-indazole
    36504 SVU
    ZINC000000034155    		 2 C7 H13 N3 InChI=1S/C7H13N3/c1-3-10-
    5-4-7(9-10)6-8-2/h4-5,8H,
    3,6H2,1-2H3;
    BBWULNDJJUENCE-UHFFFAOYSA-N    		 CCn1ccc(n1)CNC; CCn1ccc(CNC)n1 1-(1-ethyl-1H-pyrazol-3-yl)-N-methylmethanamine
    36505 SVV
    ZINC000058649428    		 0 C3 H9 N2 O5 P InChI=1S/C3H9N2O5P/c4-2(3
    (6)7)1-10-11(5,8)9/h2H,1,
    4H2,(H,6,7)(H3,5,8,9)/t2-
    /m0/s1;
    MSLTYEXLEBVFLN-REOHCLBHSA-N    		 C(C(C(=O)O)N)OP(=O)(N)O; O=P(O)(OCC(C(=O
    )O)N)N; N[CH](CO[P](N)(O)=O)C(O)=O; C([C
    @@H](C(=O)O)N)O[P@](=O)(N)O; N[C@@H](CO[
    P@](N)(O)=O)C(O)=O    		 O-[(S)-AMINO(HYDROXY)PHOSPHORYL]-L-SERINE
    36506 SVW
    ZINC000058649428    		 0 C3 H9 N2 O5 P InChI=1S/C3H9N2O5P/c4-2(3
    (6)7)1-10-11(5,8)9/h2H,1,
    4H2,(H,6,7)(H3,5,8,9)/t2-
    /m0/s1;
    MSLTYEXLEBVFLN-REOHCLBHSA-N    		 C([C@@H](C(=O)O)N)O[P@@](=O)(N)O; C(C(C(
    =O)O)N)OP(=O)(N)O; O=P(O)(OCC(C(=O)O)N)N
    ; N[CH](CO[P](N)(O)=O)C(O)=O; N[C@@H](CO
    [P@@](N)(O)=O)C(O)=O    		 O-[(R)-AMINO(HYDROXY)PHOSPHORYL]-L-SERINE
    36507 SVX
    ZINC000058649429    		 0 C6 H14 N O5 P InChI=1S/C6H14NO5P/c1-3-1
    1-13(2,10)12-4-5(7)6(8)9/
    h5H,3-4,7H2,1-2H3,(H,8,9)
    /t5-,13+/m0/s1;
    SCPXXJJSRSCUSM-VPROBKIXSA-N    		 O=P(OCC)(OCC(N)C(=O)O)C; CCOP(=O)(C)OCC(
    C(=O)O)N; CCO[P](C)(=O)OC[CH](N)C(O)=O;
    CCO[P@@](C)(=O)OC[C@H](N)C(O)=O; CCO[P@]
    (=O)(C)OC[C@@H](C(=O)O)N    		 O-[(R)-ETHOXY(METHYL)PHOSPHORYL]-L-SERINE
    36508 SVY
    ZINC000058638653    		 0 C9 H20 N O6 P InChI=1S/C9H20NO6P/c1-6(2
    )15-17(13,16-7(3)4)14-5-8
    (10)9(11)12/h6-8H,5,10H2,
    1-4H3,(H,11,12)/t8-/m0/s1;
    WUATUILEIDDNJZ-QMMMGPOBSA-N    		 O=C(O)C(N)COP(=O)(OC(C)C)OC(C)C; CC(C)OP
    (=O)(OCC(C(=O)O)N)OC(C)C; CC(C)OP(=O)(OC
    [C@@H](C(=O)O)N)OC(C)C; CC(C)O[P](=O)(OC
    [CH](N)C(O)=O)OC(C)C; CC(C)O[P](=O)(OC[C
    @H](N)C(O)=O)OC(C)C    		 O-[BIS(1-METHYLETHOXY)PHOSPHORYL]-L-SERINE
    36509 SVZ
    ZINC000058638655    		 0 C6 H15 N2 O5 P InChI=1S/C6H15N2O5P/c1-4(
    2)8-14(11,12)13-3-5(7)6(9
    )10/h4-5H,3,7H2,1-2H3,(H,
    9,10)(H2,8,11,12)/t5-/m0/
    s1;
    UFRVALQULWCEQX-YFKPBYRVSA-N    		 CC(C)N[P@](O)(=O)OC[C@H](N)C(O)=O; CC(C)
    NP(=O)(O)OCC(C(=O)O)N; O=P(O)(OCC(N)C(=O
    )O)NC(C)C; CC(C)N[P@@](=O)(O)OC[C@@H](C(
    =O)O)N; CC(C)N[P](O)(=O)OC[CH](N)C(O)=O    		 O-[(S)-HYDROXY(ISOPROPYLAMINO)PHOSPHORYL]-L-SERINE
    36510 SW0
    ZINC000008851708    		 4 C11 H9 F N2 O2 InChI=1S/C11H9FN2O2/c1-7-
    6-10(14-16-7)11(15)13-9-5
    -3-2-4-8(9)12/h2-6H,1H3,(
    H,13,15);
    VZLZHRVTOSUIPW-UHFFFAOYSA-N    		 Cc1cc(no1)C(=O)Nc2ccccc2F; Cc1onc(c1)C(=
    O)Nc2ccccc2F; Cc1cc(no1)C(=O)Nc1ccccc1F    		 N-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide
    36511 SW1
    ZINC000000158694    		 2 C8 H8 N2 S2 InChI=1S/C8H8N2S2/c9-4-6-
    5-12-8(10-6)7-2-1-3-11-7/
    h1-3,5H,4,9H2;
    VZBJIPJKJKKWPH-UHFFFAOYSA-N    		 c1cc(sc1)c2nc(cs2)CN; NCc1csc(n1)c2sccc2
    ; s1cccc1c2nc(cs2)CN    		 1-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methanamine
    36512 SW2
    ZINC000000158963    		 2 C11 H12 N2 InChI=1S/C11H12N2/c12-9-1
    0-4-3-5-11(8-10)13-6-1-2-
    7-13/h1-8H,9,12H2;
    XLBYUDUEHVKUKQ-UHFFFAOYSA-N    		 NCc1cccc(c1)n2cccc2; c1ccn(c1)c2cccc(c2)
    CN; c1ccc(cc1CN)n2cccc2    		 1-[3-(1H-pyrrol-1-yl)phenyl]methanamine
    36513 SW3
    CHEMBL4560352
    ZINC000000158739    		 1 C6 H11 N3 InChI=1S/C6H11N3/c1-5-3-6
    (4-7)8-9(5)2/h3H,4,7H2,1-
    2H3;
    JGYXJOBBROGMLL-UHFFFAOYSA-N    		 n1c(cc(n1C)C)CN; Cc1cc(nn1C)CN; Cn1nc(CN
    )cc1C    		 1-(1,5-dimethyl-1H-pyrazol-3-yl)methanamine
    36514 SW4
    CHEMBL2024087
    ZINC000068203255    		 10 C14 H20 N2 O2 InChI=1S/C14H20N2O2/c17-4
    -2-10-6-14(10)11-5-13(8-1
    5-7-11)18-9-12-1-3-16-12/
    h5,7-8,10,12,14,16-17H,1-
    4,6,9H2/t10-,12-,14-/m0/s
    1;
    FQIJPHXWIONJLF-JKOKRWQUSA-N    		 c1c(cncc1OCC2CCN2)C3CC3CCO; c1c(cncc1OC[
    C@@H]2CCN2)[C@H]3C[C@@H]3CCO; OCC[CH]1C[
    CH]1c2cncc(OC[CH]3CCN3)c2; OCC[C@H]1C[C@
    @H]1c2cncc(OC[C@@H]3CCN3)c2; n2cc(OCC1NC
    C1)cc(c2)C3CC3CCO    		 2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]pyridin-3-yl]cyclopropyl]ethanol
    36515 SW5
    CHEMBL4792886    		 2 C22 H22 F N5 InChI=1S/C22H22FN5/c23-19
    -3-1-15(2-4-19)9-17-12-26
    -22-21(17)10-16(11-25-22)
    18-13-27-28(14-18)20-5-7-
    24-8-6-20/h1-4,10-14,20,2
    4H,5-9H2,(H,25,26);
    YNHYKEIIJAKBHQ-UHFFFAOYSA-N    		 c1cc(ccc1Cc2c[nH]c3c2cc(cn3)c4cnn(c4)C5C
    CNCC5)F; Fc1ccc(Cc2c[nH]c3ncc(cc23)c4cnn
    (c4)C5CCNCC5)cc1    		 3-[(4-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
    36516 SW6 2 C16 H22 N3 O5 P S InChI=1S/C16H22N3O5PS/c1-
    4-13(20)15-12(7-11-8-18-1
    0(3)19-16(11)17)9(2)14(26
    -15)5-6-24-25(21,22)23/h8
    H,4-7H2,1-3H3,(H2,17,18,1
    9)(H2,21,22,23);
    UPALPHQNKOKTHW-UHFFFAOYSA-N    		 CCC(=O)c1c(c(c(s1)CCOP(=O)(O)O)C)Cc2cnc(
    nc2N)C; CCC(=O)c1sc(CCO[P](O)(O)=O)c(C)c
    1Cc2cnc(C)nc2N    		 2-[4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-3-methyl-5-propanoyl-thiophen-2-yl]ethyl dihydrogen phosphate
    36517 SW7
    CHEMBL3247924
    ZINC000000080859    		 1 C8 H9 N O InChI=1S/C8H9NO/c1-6-2-4-
    7(5-3-6)8(9)10/h2-5H,1H3,
    (H2,9,10);
    UHBGYFCCKRAEHA-UHFFFAOYSA-N    		 Cc1ccc(cc1)C(N)=O; Cc1ccc(cc1)C(=O)N 4-methylbenzamide
    36518 SW8
    CHEMBL4749560    		 1 C22 H22 F N5 InChI=1S/C22H22FN5/c23-19
    -3-1-2-15(9-19)8-17-12-26
    -22-21(17)10-16(11-25-22)
    18-13-27-28(14-18)20-4-6-
    24-7-5-20/h1-3,9-14,20,24
    H,4-8H2,(H,25,26);
    LNDZMYHGWLSAGJ-UHFFFAOYSA-N    		 Fc1cccc(Cc2c[nH]c3ncc(cc23)c4cnn(c4)C5CC
    NCC5)c1; c1cc(cc(c1)F)Cc2c[nH]c3c2cc(cn3
    )c4cnn(c4)C5CCNCC5    		 3-[(3-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
    36519 SW9 1 C10 H17 N O2 S InChI=1S/C10H17NO2S/c1-3-
    4-7-11(2)10-5-8-14(12,13)
    9-6-10/h3,7,10H,5-6,8-9H2
    ,1-2H3;
    IVNADMIGBJJJFW-UHFFFAOYSA-N    		 CC=C=CN(C)C1CCS(=O)(=O)CC1; C[CH]=[C]=[C
    H]N(C)C1CC[S](=O)(=O)CC1; C[CH]=[C@]=[CH
    ]N(C)C1CC[S](=O)(=O)CC1; O=S1(=O)CCC(CC1
    )N(C)\C=C=C\C    		 4-{[(1M)-buta-1,2-dien-1-yl](methyl)amino}-1lambda~6~-thiane-1,1-dione
    36520 SWA
    CHEMBL371197
    DB02034
    ZINC000003875041    		 13 C8 H15 N O3 InChI=1S/C8H15NO3/c10-5-2
    -1-3-9-4-6(11)8(12)7(5)9/
    h5-8,10-12H,1-4H2/t5-,6-,
    7-,8-/m1/s1;
    FXUAIOOAOAVCGD-WCTZXXKLSA-N    		 C1CC(C2C(C(CN2C1)O)O)O; C1C[C@H]([C@@H]2
    [C@@H]([C@@H](C[N@]2C1)O)O)O; O[C@@H]1CC
    CN2C[C@@H](O)[C@@H](O)[C@@H]12; O[CH]1CC
    CN2C[CH](O)[CH](O)[CH]12; OC1CCCN2C1C(O)
    C(O)C2    		 1S-8AB-OCTAHYDRO-INDOLIZIDINE-1A,2A,8B-TRIOL;
    SWAINSONINE
    36521 SWB
    CHEMBL4748121    		 1 C14 H12 N4 O InChI=1S/C14H12N4O/c1-7-3
    -16-13-9(7)2-8(4-17-13)10
    -5-15-12-11(10)6-18-14(12
    )19/h2-5,15H,6H2,1H3,(H,1
    6,17)(H,18,19);
    WKBTUQDWSZYQRW-UHFFFAOYSA-N    		 Cc1c[nH]c2c1cc(cn2)c3c[nH]c4c3CNC4=O; Cc
    1c[nH]c2ncc(cc12)c3c[nH]c4C(=O)NCc34    		 3-(3-methyl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-1~{H}-pyrrolo[3,4-b]pyrrol-6-one
    36522 SWC 0 C20 H33 F N3 O10 P S InChI=1S/C20H33FN3O10PS/c
    1-20(2,13-34-35(29,30)31)
    18(27)19(28)24-12-9-17(26
    )23-11-8-16(25)22-10-7-14
    -3-5-15(6-4-14)36(21,32)3
    3/h3-6,18,27,32-33H,7-13H
    2,1-2H3,(H,22,25)(H,23,26
    )(H,24,28)(H2,29,30,31)/t
    18-/m0/s1;
    AWRGUSCDENOWAW-SFHVURJKSA-N    		 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCC(=O
    )NCCc1ccc(cc1)S(O)(O)F)O; CC(C)(COP(=O)(
    O)O)[C@H](C(=O)NCCC(=O)NCCC(=O)NCCc1ccc(
    cc1)S(O)(O)F)O; CC(C)(CO[P](O)(O)=O)[CH]
    (O)C(=O)NCCC(=O)NCCC(=O)NCCc1ccc(cc1)[S]
    (O)(O)F; CC(C)(CO[P](O)(O)=O)[C@@H](O)C(
    =O)NCCC(=O)NCCC(=O)NCCc1ccc(cc1)[S](O)(O
    )F; OS(F)(O)c1ccc(CCNC(=O)CCNC(=O)CCNC(=
    O)C(O)C(C)(C)COP(=O)(O)O)cc1    		 N-{(2R)-2-hydroxy-3,3-dimethyl-4-[(trihydroxy-lambda~5~-phosphanyl)oxy]butanoyl}-beta-alanyl-N-(2-{4-[fluoro(dihydroxy)-lambda~4~-sulfanyl]phenyl}ethyl)-beta-alaninamide
    36523 SWD
    CHEMBL2113964
    ZINC000000159912    		 1 C6 H3 Cl N2 S InChI=1S/C6H3ClN2S/c7-6-5
    -4(1-2-10-5)8-3-9-6/h1-3H;
    TWTODSLDHCDLDR-UHFFFAOYSA-N    		 Clc1ncnc2ccsc12; c1csc2c1ncnc2Cl 4-chloranylthieno[3,2-d]pyrimidine
    36524 SWE 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    4-6(16)8(18)9(19)11(21-4)
    23-12(3-15)10(20)7(17)5(2
    -14)22-12/h4-11,13-20H,1-
    3H2/t4-,5-,6-,7-,8+,9-,10
    +,11-,12-/m1/s1;
    CZMRCDWAGMRECN-GWRCVIBKSA-N    		 OC[CH]1O[CH](O[C]2(CO)O[CH](CO)[CH](O)[C
    H]2O)[CH](O)[CH](O)[CH]1O; C([C@@H]1[C@H
    ]([C@@H]([C@H]([C@H](O1)O[C@@]2([C@H]([C
    @@H]([C@H](O2)CO)O)O)CO)O)O)O)O; C(C1C(C
    (C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O;
    OC[C@H]1O[C@H](O[C@@]2(CO)O[C@H](CO)[C@@
    H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O;
    O1C(CO)C(O)C(O)C(O)C1OC2(OC(C(O)C2O)CO)
    CO    		 alpha-D-fructofuranosyl alpha-D-glucopyranoside
    36525 SWF
    CHEMBL251074
    DB14055
    ZINC000100006264    		 6 C19 H16 O4 InChI=1S/C19H16O4/c1-12(2
    0)11-15(13-7-3-2-4-8-13)1
    7-18(21)14-9-5-6-10-16(14
    )23-19(17)22/h2-10,15,21H
    ,11H2,1H3/t15-/m0/s1;
    PJVWKTKQMONHTI-HNNXBMFYSA-N    		 CC(=O)C[C@@H](c1ccccc1)C2=C(c3ccccc3OC2=
    O)O; CC(=O)C[C@@H](c1ccccc1)C2=C(O)c3ccc
    cc3OC2=O; CC(=O)C[CH](c1ccccc1)C2=C(O)c3
    ccccc3OC2=O; CC(=O)CC(c1ccccc1)C2=C(c3cc
    ccc3OC2=O)O; O=C(C)CC(C1=C(O)c2c(OC1=O)c
    ccc2)c3ccccc3    		 S-WARFARIN
    36526 SWG
    ZINC000098209428    		 0 C16 H16 N4 O4 InChI=1S/C16H16N4O4/c17-1
    1(8-21)15-19-13(16(24)20(
    15)7-14(22)23)5-9-6-18-12
    -4-2-1-3-10(9)12/h1-6,11,
    18,21H,7-8,17H2,(H,22,23)
    /b13-5-/t11-/m0/s1;
    JQODGFVDKNHIFR-LEBPBNDJSA-N    		 c1ccc2c(c1)c(c[nH]2)C=C3C(=O)N(C(=N3)C(C
    O)N)CC(=O)O; N[C@@H](CO)C1=N\\C(=C/c2c[n
    H]c3ccccc23)C(=O)N1CC(O)=O; c1ccc2c(c1)c
    (c[nH]2)\\C=C/3\\C(=O)N(C(=N3)[C@H](CO)N
    )CC(=O)O; N[CH](CO)C1=NC(=Cc2c[nH]c3cccc
    c23)C(=O)N1CC(O)=O    		 2-[(4Z)-2-[(1R)-1-amino-2-hydroxy-ethyl]-4-(1H-indol-3-ylmethylidene)-5-oxo-imidazol-1-yl]ethanoic acid
    36527 SWH
    ZINC000198319664    		 1 C24 H20 B F N O6 S InChI=1S/C24H20BFNO6S/c26
    -20-9-3-17(4-10-20)14-27-
    23(28)22(34-24(27)29)13-1
    6-5-11-21(12-6-16)33-15-1
    8-1-7-19(8-2-18)25(30,31)
    32/h1-13,30-32H,14-15H2/q
    -1/b22-13-;
    PZWLRHOIUSLISO-XKZIYDEJSA-N    		 [B-](c1ccc(cc1)COc2ccc(cc2)\C=C/3\C(=O)N
    (C(=O)S3)Cc4ccc(cc4)F)(O)(O)O; O[B-](O)(
    O)c1ccc(COc2ccc(cc2)C=C3SC(=O)N(Cc4ccc(F
    )cc4)C3=O)cc1; [B-](c1ccc(cc1)COc2ccc(cc
    2)C=C3C(=O)N(C(=O)S3)Cc4ccc(cc4)F)(O)(O)
    O; O[B-](O)(O)c1ccc(COc2ccc(cc2)/C=C/3SC
    (=O)N(Cc4ccc(F)cc4)C/3=O)cc1; O=C1S/C(C(
    =O)N1Cc2ccc(F)cc2)=C\c4ccc(OCc3ccc(cc3)[
    B-](O)(O)O)cc4    		 {4-[(4-{(Z)-[3-(4-FLUOROBENZYL)-2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}PHENOXY)METHYL]PHENYL}(TRIHYDROXY)BORATE(1-);
    HA155 INHIBITOR
    36528 SWI 2 C78 H132 O20 InChI=1S/C78H132O20/c1-45
    -23-29-57(79)37-59-19-17-
    21-61(95-59)41-71(91-15)5
    2(8)68(82)44-70(84)54(10)
    78(56(12)76(88)48(4)28-32
    -64-40-66(90-14)36-50(6)9
    4-64)98-74(86)34-26-46(2)
    24-30-58(80)38-60-20-18-2
    2-62(96-60)42-72(92-16)51
    (7)67(81)43-69(83)53(9)77
    (97-73(85)33-25-45)55(11)
    75(87)47(3)27-31-63-39-65
    (89-13)35-49(5)93-63/h17-
    20,23-26,33-34,47-72,75-8
    4,87-88H,21-22,27-32,35-4
    4H2,1-16H3/b33-25+,34-26+
    ,45-23-,46-24+/t47-,48+,4
    9-,50-,51-,52-,53-,54-,55
    -,56-,57+,58-,59-,60-,61-
    ,62-,63-,64-,65+,66+,67-,
    68-,69+,70+,71-,72-,75-,7
    6-,77-,78-/m0/s1;
    RJVBVECTCMRNFG-ITCKPGCBSA-N    		 CO[CH]1C[CH](C)O[CH](CC[CH](C)[CH](O)[CH
    ](C)[CH]2OC(=O)C=CC(=CC[CH](O)C[CH]3O[CH
    ](CC=C3)C[CH](OC)[CH](C)[CH](O)C[CH](O)[
    CH](C)[CH](OC(=O)C=CC(=CC[CH](O)C[CH]4O[
    CH](CC=C4)C[CH](OC)[CH](C)[CH](O)C[CH](O
    )[CH]2C)C)[CH](C)[CH](O)[CH](C)CC[CH]5C[
    CH](C[CH](C)O5)OC)C)C1; CC1CC(CC(O1)CCC(
    C)C(C(C)C2C(C(CC(C(C(CC3CC=CC(O3)CC(CC=C
    (C=CC(=O)OC(C(C(CC(C(C(CC4CC=CC(O4)CC(CC
    =C(C=CC(=O)O2)C)O)OC)C)O)O)C)C(C)C(C(C)C
    CC5CC(CC(O5)C)OC)O)C)O)OC)C)O)O)C)O)OC;
    O=C4OC(C(C)C(O)C(C)CCC1OC(C)CC(OC)C1)C(C
    )C(O)CC(O)C(C)C(OC)CC2OC(C=CC2)CC(O)CC=C
    (C=CC(=O)OC(C(C)C(O)CC(O)C(C)C(OC)CC3OC(
    C=CC3)CC(O)CC=C(C=C4)C)C(C)C(O)C(CCC5OC(
    CC(OC)C5)C)C)C; CO[C@@H]1C[C@H](C)O[C@@H
    ](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)
    \C=C\C(=C/C[C@@H](O)C[C@H]3O[C@@H](CC=C3
    )C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[
    C@H](C)[C@H](OC(=O)/C=C/C(=C/C[C@H](O)C[
    C@H]4O[C@@H](CC=C4)C[C@H](OC)[C@@H](C)[C
    @@H](O)C[C@@H](O)[C@@H]2C)C)[C@@H](C)[C@
    @H](O)[C@H](C)CC[C@H]5C[C@@H](C[C@H](C)O
    5)OC)C)C1; C[C@H]1C[C@H](C[C@@H](O1)CC[C
    @H](C)[C@@H]([C@H](C)[C@@H]2[C@H]([C@@H]
    (C[C@@H]([C@@H]([C@H](C[C@@H]3CC=C[C@H](
    O3)C[C@H](C\C=C(\C=C\C(=O)O[C@@H]([C@H](
    [C@@H](C[C@@H]([C@@H]([C@H](C[C@@H]4CC=C
    [C@H](O4)C[C@@H](CC=C(\C=C\C(=O)O2)C)O)O
    C)C)O)O)C)[C@@H](C)[C@H]([C@H](C)CC[C@H]
    5C[C@@H](C[C@@H](O5)C)OC)O)/C)O)OC)C)O)O
    )C)O)OC    		 SWINHOLIDE A
    36529 SWJ 6 C8 H12 N2 O2 InChI=1S/C8H12N2O2/c1-3-4
    -7(6(2)11)10-8(12)5-9/h1,
    7H,4-5,9H2,2H3,(H,10,12)/
    t7-/m0/s1;
    YHGRTOPUPRQLPX-ZETCQYMHSA-N    		 CC(=O)C(CC#C)NC(=O)CN; CC(=O)[CH](CC#C)N
    C(=O)CN; CC(=O)[C@H](CC#C)NC(=O)CN    		 2-azanyl-~{N}-[(3~{S})-2-oxidanylidenehex-5-yn-3-yl]ethanamide
    36530 SWK
    CHEMBL4796908    		 1 C22 H22 F N5 InChI=1S/C22H22FN5/c23-21
    -4-2-1-3-15(21)9-17-12-26
    -22-20(17)10-16(11-25-22)
    18-13-27-28(14-18)19-5-7-
    24-8-6-19/h1-4,10-14,19,2
    4H,5-9H2,(H,25,26);
    WTOUTWLHQLMREW-UHFFFAOYSA-N    		 Fc1ccccc1Cc2c[nH]c3ncc(cc23)c4cnn(c4)C5C
    CNCC5; c1ccc(c(c1)Cc2c[nH]c3c2cc(cn3)c4c
    nn(c4)C5CCNCC5)F    		 3-[(2-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
    36531 SWL 2 C19 H23 N5 O S3 InChI=1S/C19H23N5OS3/c1-4
    -5-8-28(25)19-16(20)15-12
    (14-10-22-11(2)24(14)3)9-
    13(23-18(15)27-19)17-21-6
    -7-26-17/h6-7,9-10,25,28H
    ,4-5,8,20H2,1-3H3;
    UNHFBUMWCMKPAQ-UHFFFAOYSA-N    		 CCCC[SH](O)c1sc2nc(cc(c3cnc(C)n3C)c2c1N)
    c4sccn4; CCCC[S@H](c1c(c2c(cc(nc2s1)c3nc
    cs3)c4cnc(n4C)C)N)O; CCCCS(c1c(c2c(cc(nc
    2s1)c3nccs3)c4cnc(n4C)C)N)O; Cc1ncc(n1C)
    c2c4c(nc(c2)c3nccs3)sc(c4N)S(O)CCCC    		 2-[butyl(oxidanyl)-$l^{3}-sulfanyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
    36532 SWM 2 C9 H5 Br F2 N4 O S InChI=1S/C9H5BrF2N4OS/c10
    -9(11,12)7(17)14-8-16-15-
    6(18-8)5-1-3-13-4-2-5/h1-
    4H,(H,14,16,17);
    QJBZKGIEISLBPK-UHFFFAOYSA-N    		 c1cnccc1c2nnc(s2)NC(=O)C(F)(F)Br; FC(F)(
    Br)C(=O)Nc1sc(nn1)c2ccncc2    		 2-bromanyl-2,2-bis(fluoranyl)-~{N}-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanamide
    36533 SWN
    CHEMBL4784342    		 1 C22 H23 N5 InChI=1S/C22H23N5/c1-2-4-
    16(5-3-1)10-18-13-25-22-2
    1(18)11-17(12-24-22)19-14
    -26-27(15-19)20-6-8-23-9-
    7-20/h1-5,11-15,20,23H,6-
    10H2,(H,24,25);
    UVTQCOUVBMODTI-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2c[nH]c3c2cc(cn3)c4cnn(c4)C5
    CCNCC5; C1CC(CCN1)n2cc(cn2)c3cnc4[nH]cc(
    Cc5ccccc5)c4c3    		 3-(phenylmethyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
    36534 SWO
    CHEMBL3828298
    ZINC000653838508    		 1 C14 H23 N O2 InChI=1S/C14H23NO2/c1-2-3
    -4-5-6-7-8-9-12-10-13(16)
    11-14(17)15-12/h10-11H,2-
    9H2,1H3,(H2,15,16,17);
    JCINCSYDDSRQQC-UHFFFAOYSA-N    		 CCCCCCCCCc1cc(cc(n1)O)O; CCCCCCCCCc1cc(O
    )cc(O)n1    		 6-nonylpyridine-2,4-diol
    36535 SWP
    CHEMBL4638245    		 1 C31 H29 Cl F2 N4 O4 InChI=1S/C31H29ClF2N4O4/c
    1-17-4-3-5-26(38-13-11-19
    (15-27(38)39)28-23(33)9-8
    -22(32)29(28)34)25-14-18(
    10-12-35-25)21-7-6-20(36-
    31(41)42-2)16-24(21)37-30
    (17)40/h6-10,12,14-17,26H
    ,3-5,11,13H2,1-2H3,(H,36,
    41)(H,37,40)/t17-,26+/m1/
    s1;
    AXXYATYQRMPQSN-QUGAMOGWSA-N    		 CC1CCCC(c2cc(ccn2)-c3ccc(cc3NC1=O)NC(=O)
    OC)N4CCC(=CC4=O)c5c(ccc(c5F)Cl)F; C[C@@H
    ]1CCC[C@@H](c2cc(ccn2)-c3ccc(cc3NC1=O)NC
    (=O)OC)N4CCC(=CC4=O)c5c(ccc(c5F)Cl)F; CO
    C(=O)Nc1ccc2c(NC(=O)[CH](C)CCC[CH](N3CCC
    (=CC3=O)c4c(F)ccc(Cl)c4F)c5cc2ccn5)c1; C
    OC(=O)Nc1ccc2c(NC(=O)[C@H](C)CCC[C@H](N3
    CCC(=CC3=O)c4c(F)ccc(Cl)c4F)c5cc2ccn5)c1    		 methyl ((10R,14S)-14-(4-(3-chloro-2,6-difluorophenyl)-6-oxo-3,6-dihydro- 1(2h)-pyridinyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.0~2,7~]nonadeca- 1(19),2,4,6,15,17-hexaen-5-yl)carbamate
    36536 SWQ
    CHEMBL5092063    		 1 C12 H10 N4 O S2 InChI=1S/C12H10N4OS2/c1-1
    8-8-3-2-4-9(7-8)19-11-6-5
    -10-13-14-12(17)16(10)15-
    11/h2-7H,1H3,(H,14,17);
    VATRPVZFYDKZHK-UHFFFAOYSA-N    		 CSc1cccc(c1)SC2=NN3C(=NNC3=O)C=C2; CSc1c
    ccc(SC2=NN3C(=O)NN=C3C=C2)c1    		 6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
    36537 SWR 1 C27 H26 Cl2 N7 O7 InChI=1S/C27H25Cl2N7O7/c1
    -27(2)24(35(40)25(38)31-1
    9-9-5-17(28)6-10-19)34(20
    -11-7-18(29)8-12-20)26(39
    )33(27)16-22(37)32-30-15-
    3-4-21-13-14-23(43-21)36(
    41)42/h3-15,24,40-41H,16H
    2,1-2H3,(H-,31,32,37,38)/
    q-1/p+1/b4-3+,30-15+/t24-
    /m1/s1;
    MCXSFHLHYGDFQA-OPHXOCFESA-O    		 CC1(C)[C@@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(C(
    =O)N1CC(=O)N\N=C\C=C\c3oc(cc3)[N+]([OH-]
    )=O)c4ccc(Cl)cc4; CC1([C@H](N(C(=O)N1CC(
    =O)N/N=C/C=C/c2ccc(o2)[N+](=O)[OH-])c3cc
    c(cc3)Cl)N(C(=O)Nc4ccc(cc4)Cl)O)C; CC1(C
    (N(C(=O)N1CC(=O)NN=CC=Cc2ccc(o2)[N+](=O)
    [OH-])c3ccc(cc3)Cl)N(C(=O)Nc4ccc(cc4)Cl)
    O)C; O=N(=O)c1ccc(/C=C/C=N/NC(=O)CN2C(=O
    )N(c3ccc(Cl)cc3)C(N(O)C(=O)Nc3ccc(Cl)cc3
    )C2(C)C)o1; CC1(C)[CH](N(O)C(=O)Nc2ccc(C
    l)cc2)N(C(=O)N1CC(=O)NN=CC=Cc3oc(cc3)[N+
    ]([OH-])=O)c4ccc(Cl)cc4    		 N'-(4-chlorophenyl)-N-[(4R)-3-(4-chlorophenyl)-5,5-dimethyl-1-(2-{(2E)-2-[(2E)-3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]hydrazinyl}-2-oxoethyl)-2-oxoimidazolidin-4-yl]-N-hydroxyurea;
    Eeyarestatin I
    36538 SWS
    CHEMBL5279860    		 2 C21 H28 N4 O2 InChI=1S/C21H28N4O2/c1-21
    (2,27)16-4-6-17(7-5-16)24
    -20(26)15-10-14-12-23-19(
    25-8-3-9-25)11-18(14)22-1
    3-15/h10-13,16-17,27H,3-9
    H2,1-2H3,(H,24,26)/t16-,1
    7-;
    YBOJDFGHCNHNOW-QAQDUYKDSA-N    		 CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c2cnc3c
    c(ncc3c2)N4CCC4; CC(C)(O)[CH]1CC[CH](CC1
    )NC(=O)c2cnc3cc(ncc3c2)N4CCC4; CC(C)(C1C
    CC(CC1)NC(=O)c2cc3cnc(cc3nc2)N4CCC4)O    		 7-(azetidin-1-yl)-~{N}-[4-(2-oxidanylpropan-2-yl)cyclohexyl]-1,6-naphthyridine-3-carboxamide
    36539 SWT
    CHEMBL5079507
    ZINC000033268218    		 1 C12 H10 N4 O S InChI=1S/C12H10N4OS/c1-8-
    2-4-9(5-3-8)18-11-7-6-10-
    13-14-12(17)16(10)15-11/h
    2-7H,1H3,(H,14,17);
    SVJSYMYGSKESLF-UHFFFAOYSA-N    		 Cc1ccc(cc1)SC2=NN3C(=NNC3=O)C=C2; Cc1ccc
    (SC2=NN3C(=O)NN=C3C=C2)cc1    		 6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
    36540 SWU
    CHEMBL198913
    ZINC000028530624    		 1 C11 H11 N O4 S InChI=1S/C11H11NO4S/c1-7-
    4-11(13)16-10-5-8(2-3-9(7
    )10)6-17(12,14)15/h2-5H,6
    H2,1H3,(H2,12,14,15);
    PZDPLSMUAUPDIS-UHFFFAOYSA-N    		 CC1=CC(=O)Oc2cc(C[S](N)(=O)=O)ccc12; CC1
    =CC(=O)Oc2c1ccc(c2)CS(=O)(=O)N    		 (4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide
    36541 SWV 1 C17 H13 F N4 O3 S InChI=1S/C17H13FN4O3S/c18
    -14-6-1-2-7-15(14)22-26(2
    4,25)13-5-3-4-12(10-13)21
    -17(23)16-11-19-8-9-20-16
    /h1-11,22H,(H,21,23);
    ZTFLDPSGNNRWPL-UHFFFAOYSA-N    		 Fc1ccccc1N[S](=O)(=O)c2cccc(NC(=O)c3cncc
    n3)c2; c1ccc(c(c1)NS(=O)(=O)c2cccc(c2)NC
    (=O)c3cnccn3)F    		 ~{N}-[3-[(2-fluorophenyl)sulfamoyl]phenyl]pyrazine-2-carboxamide
    36542 SWW
    ZINC000006753336    		 0 C5 H11 N O3 S InChI=1S/C5H11NO3S/c6-4(5
    (8)9)3-10-2-1-7/h4,7H,1-3
    ,6H2,(H,8,9)/t4-/m1/s1;
    MWFRVMDVLYIXJF-SCSAIBSYSA-N    		 N[CH](CSCCO)C(O)=O; C(CSCC(C(=O)O)N)O; N
    [C@H](CSCCO)C(O)=O; C(CSC[C@H](C(=O)O)N)
    O    		 (2~{S})-2-azanyl-3-(2-hydroxyethylsulfanyl)propanoic acid;
    S-(2-hydroxyethyl)-D-cysteine
    36543 SWX
    ZINC000004271670    		 0 C11 H10 N2 O InChI=1S/C11H10N2O/c14-7-
    9-1-3-10(4-2-9)11-5-12-8-
    13-6-11/h1-6,8,14H,7H2;
    QPOIDCHBWLGFGU-UHFFFAOYSA-N    		 c1cc(ccc1CO)c2cncnc2; OCc1ccc(cc1)c2cncn
    c2    		 (4-pyrimidin-5-ylphenyl)methanol
    36544 SWY
    CHEMBL4303453
    ZINC000016474687    		 2 C29 H23 N5 O3 S InChI=1S/C29H23N5O3S/c1-3
    7-22-11-9-21(10-12-22)34-
    26(20-13-15-30-16-14-20)3
    1-32-29(34)38-18-4-17-33-
    27(35)23-7-2-5-19-6-3-8-2
    4(25(19)23)28(33)36/h2-3,
    5-16H,4,17-18H2,1H3;
    RNUXIZKXJOGYQP-UHFFFAOYSA-N    		 COc1ccc(cc1)n2c(SCCCN3C(=O)c4cccc5cccc(C
    3=O)c45)nnc2c6ccncc6; O=C2c1c6c(ccc1)ccc
    c6C(=O)N2CCCSc5nnc(c3ccncc3)n5c4ccc(OC)c
    c4; COc1ccc(cc1)n2c(nnc2SCCCN3C(=O)c4ccc
    c5c4c(ccc5)C3=O)c6ccncc6    		 2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione;
    WIKI4
    36545 SX 0 O S InChI=1S/OS/c1-2;
    XTQHKBHJIVJGKJ-UHFFFAOYSA-N    		 O=S SULFUR OXIDE
    36546 SX0
    CHEMBL2349526
    ZINC000095604133    		 1 C15 H20 Br N5 O5 S InChI=1S/C15H20BrN5O5S/c1
    6-6-3-21(13-9(6)12(18)19-
    5-20-13)14-11(23)10(22)8(
    26-14)4-27-2-1-7(17)15(24
    )25/h3,5,7-8,10-11,14,22-
    23H,1-2,4,17H2,(H,24,25)(
    H2,18,19,20)/t7-,8+,10+,1
    1+,14+/m0/s1;
    DIULHULFPSIBAK-TWBCTODHSA-N    		 N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1
    O)n2cc(Br)c3c(N)ncnc23)C(O)=O; c1c(c2c(n
    cnc2n1C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N)Br
    ; N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2c
    c(Br)c3c(N)ncnc23)C(O)=O; O=C(O)C(N)CCSC
    C3OC(n2cc(Br)c1c(ncnc12)N)C(O)C3O; c1c(c
    2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)C
    SCC[C@@H](C(=O)O)N)O)O)N)Br    		 (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name)
    36547 SX1
    CHEMBL1236103
    ZINC000000152502    		 1 C7 H6 Br N O2 InChI=1S/C7H6BrNO2/c8-4-1
    -2-6(9)5(3-4)7(10)11/h1-3
    H,9H2,(H,10,11);
    CUKXRHLWPSBCTI-UHFFFAOYSA-N    		 Brc1cc(C(=O)O)c(N)cc1; c1cc(c(cc1Br)C(=O
    )O)N; Nc1ccc(Br)cc1C(O)=O    		 2-amino-5-bromobenzoic acid
    36548 SX2
    CHEMBL1236104
    DB08578
    ZINC000000187925    		 4 C9 H9 Br N2 O3 InChI=1S/C9H9BrN2O3/c10-6
    -1-2-7(11-5-6)12-8(13)3-4
    -9(14)15/h1-2,5H,3-4H2,(H
    ,14,15)(H,11,12,13);
    XFYYQDHEDOXWGA-UHFFFAOYSA-N    		 c1cc(ncc1Br)NC(=O)CCC(=O)O; OC(=O)CCC(=O
    )Nc1ccc(Br)cn1; O=C(Nc1ncc(Br)cc1)CCC(=O
    )O    		 4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid
    36549 SX3
    CHEMBL402626
    DB08579    		 2 C14 H19 Br N2 O InChI=1S/C14H19BrN2O/c1-9
    -5-10(2)8-17(7-9)14(18)12
    -6-11(15)3-4-13(12)16/h3-
    4,6,9-10H,5,7-8,16H2,1-2H
    3/t9-,10+;
    IUPOWBZLJSPZFT-AOOOYVTPSA-N    		 O=C(c1cc(Br)ccc1N)N2CC(CC(C)C2)C; CC1CC(
    CN(C1)C(=O)c2cc(ccc2N)Br)C; C[C@@H]1C[C@
    @H](CN(C1)C(=O)c2cc(ccc2N)Br)C; C[CH]1C[
    CH](C)CN(C1)C(=O)c2cc(Br)ccc2N; C[C@@H]1
    C[C@H](C)CN(C1)C(=O)c2cc(Br)ccc2N    		 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline
    36550 SX4
    DB08580
    ZINC000024978144    		 2 C18 H18 Br Cl N2 O InChI=1S/C18H18BrClN2O/c1
    9-13-7-8-17(21)15(11-13)1
    8(23)22-9-3-5-14(22)10-12
    -4-1-2-6-16(12)20/h1-2,4,
    6-8,11,14H,3,5,9-10,21H2/
    t14-/m1/s1;
    JEGGWFHNKPRKTO-CQSZACIVSA-N    		 c1ccc(c(c1)CC2CCCN2C(=O)c3cc(ccc3N)Br)Cl
    ; O=C(c1cc(Br)ccc1N)N2CCCC2Cc3ccccc3Cl;
    c1ccc(c(c1)C[C@H]2CCCN2C(=O)c3cc(ccc3N)B
    r)Cl; Nc1ccc(Br)cc1C(=O)N2CCC[CH]2Cc3ccc
    cc3Cl; Nc1ccc(Br)cc1C(=O)N2CCC[C@@H]2Cc3
    ccccc3Cl    		 4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline
    36551 SX5
    CHEMBL256528
    DB08581
    ZINC000024978147    		 2 C18 H23 Br N2 O4 InChI=1S/C18H23BrN2O4/c1-
    11-7-12(2)10-21(9-11)18(2
    5)14-8-13(19)3-4-15(14)20
    -16(22)5-6-17(23)24/h3-4,
    8,11-12H,5-7,9-10H2,1-2H3
    ,(H,20,22)(H,23,24)/t11-,
    12+;
    JSVSGWHGYIDZFX-TXEJJXNPSA-N    		 C[CH]1C[CH](C)CN(C1)C(=O)c2cc(Br)ccc2NC(
    =O)CCC(O)=O; C[C@@H]1C[C@@H](CN(C1)C(=O)
    c2cc(ccc2NC(=O)CCC(=O)O)Br)C; CC1CC(CN(C
    1)C(=O)c2cc(ccc2NC(=O)CCC(=O)O)Br)C; C[C
    @@H]1C[C@H](C)CN(C1)C(=O)c2cc(Br)ccc2NC(
    =O)CCC(O)=O; O=C(c1cc(Br)ccc1NC(=O)CCC(=
    O)O)N2CC(CC(C)C2)C    		 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid
    36552 SX6
    CHEMBL402315
    DB08582
    ZINC000024978180    		 2 C22 H30 Br N3 O4 InChI=1S/C22H30BrN3O4/c1-
    15-11-16(2)14-26(13-15)22
    (29)18-12-17(23)3-4-19(18
    )24-20(27)5-6-21(28)25-7-
    9-30-10-8-25/h3-4,12,15-1
    6H,5-11,13-14H2,1-2H3,(H,
    24,27)/t15-,16+;
    DELARNBPJXTDBD-IYBDPMFKSA-N    		 CC1CC(CN(C1)C(=O)c2cc(ccc2NC(=O)CCC(=O)N
    3CCOCC3)Br)C; C[C@H]1C[C@H](CN(C1)C(=O)c
    2cc(ccc2NC(=O)CCC(=O)N3CCOCC3)Br)C; C[C@
    H]1C[C@@H](C)CN(C1)C(=O)c2cc(Br)ccc2NC(=
    O)CCC(=O)N3CCOCC3; O=C(N1CCOCC1)CCC(=O)N
    c3ccc(Br)cc3C(=O)N2CC(C)CC(C)C2; C[CH]1C
    [CH](C)CN(C1)C(=O)c2cc(Br)ccc2NC(=O)CCC(
    =O)N3CCOCC3    		 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide
    36553 SX7
    DB08583
    ZINC000044459878    		 6 C21 H22 N6 O InChI=1S/C21H22N6O/c1-4-2
    7-19(7-8-25-27)17-12-24-2
    0-15(17)10-14(11-23-20)13
    -5-6-18(22)16(9-13)21(28)
    26(2)3/h5-12H,4,22H2,1-3H
    3,(H,23,24);
    INAGORZAOFUKOZ-UHFFFAOYSA-N    		 CCn1nccc1c2c[nH]c3ncc(cc23)c4ccc(N)c(c4)
    C(=O)N(C)C; CCn1c(ccn1)c2c[nH]c3c2cc(cn3
    )c4ccc(c(c4)C(=O)N(C)C)N; O=C(N(C)C)c4cc
    (c1cc2c(nc1)ncc2c3ccnn3CC)ccc4N    		 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;
    2-Amino-5-[3-(2-ethyl-2H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-benzamide
    36554 SX8
    CHEMBL1236107
    DB06314
    ZINC000039129916    		 2 C18 H13 N7 S InChI=1S/C18H13N7S/c1-24-
    11-13(10-20-24)16-6-7-17-
    21-22-18(25(17)23-16)26-1
    4-4-5-15-12(9-14)3-2-8-19
    -15/h2-11H,1H3;
    BCZUAADEACICHN-UHFFFAOYSA-N    		 Cn1cc(cn1)c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2
    ; n3c(ccc4nnc(Sc2cc1cccnc1cc2)n34)c5cn(n
    c5)C; Cn1cc(cn1)c2ccc3nnc(n3n2)Sc4ccc5c(
    c4)cccn5    		 6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline
    36555 SX9 1 C15 H20 N2 O InChI=1S/C15H20N2O/c1-14(
    18)17-12-10-16(11-13-17)9
    -5-8-15-6-3-2-4-7-15/h2-7
    ,9H,8,10-13H2,1H3/b9-5+;
    ZITAIQWIBNEJAO-WEVVVXLNSA-N    		 CC(=O)N1CCN(CC1)/C=C/Cc2ccccc2; O=C(C)N1
    CCN(/C=C/Cc2ccccc2)CC1; CC(=O)N1CCN(CC1)
    C=CCc2ccccc2    		 1-{4-[(1E)-3-phenylprop-1-en-1-yl]piperazin-1-yl}ethan-1-one
    36556 SXA
    ZINC000013522304    		 25 C13 H25 N2 O8 P S InChI=1S/C13H25N2O8PS/c1-
    9(16)25-7-6-14-10(17)4-5-
    15-12(19)11(18)13(2,3)8-2
    3-24(20,21)22/h11,18H,4-8
    H2,1-3H3,(H,14,17)(H,15,1
    9)(H2,20,21,22)/t11-/m1/s
    1;
    AJFWMDFTVVFMHY-LLVKDONJSA-N    		 CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[
    P](O)(O)=O; CC(=O)SCCNC(=O)CCNC(=O)[C@@H
    ](O)C(C)(C)CO[P](O)(O)=O; CC(=O)SCCNC(=O
    )CCNC(=O)C(C(C)(C)COP(=O)(O)O)O; CC(=O)S
    CCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O
    )O; O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(
    =O)(O)O)C    		 THIOACETIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER
    36557 SXC 2 C21 H27 Br N O5 P Pd S2 InChI=1S/C21H27NO5PS2.BrH
    .Pd/c1-4-26-28(25,27-21-9
    -7-20(8-10-21)22(23)24)11
    -5-6-17-12-18(15-29-2)14-
    19(13-17)16-30-3;;/h7-10,
    12-13H,4-6,11,15-16H2,1-3
    H3;1H;/q;;+3/p-1/t28-;;/m
    1../s1;
    UQJAYMPWLMSAFV-QDSLRZTOSA-M    		 CCO[P@](=O)(CCCc1cc2C[S@@+](C)[Pd@@]3(Br
    )[S@+](C)Cc(c1)c23)Oc4ccc(cc4)[N+]([O-])
    =O; [O-][N+](=O)c4ccc(OP(=O)(OCC)CCCc1cc
    2c3c(c1)C[S+](C)[Pd]3(Br)[S+](C2)C)cc4;
    CCOP(=O)(CCCc1cc2c3c(c1)C[S+]([Pd]3([S+]
    (C2)C)Br)C)Oc4ccc(cc4)[N+](=O)[O-]; CCO[
    P](=O)(CCCc1cc2C[S+](C)[Pd]3(Br)[S+](C)C
    c(c1)c23)Oc4ccc(cc4)[N+]([O-])=O; CCO[P@
    ](=O)(CCCc1cc2c3c(c1)C[S@+]([Pd]3([S@@+]
    (C2)C)Br)C)Oc4ccc(cc4)[N+](=O)[O-]    		 bromo(4-{3-[(R)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}-2,6-bis[(methylsulfanyl-kappaS)methyl]phenyl-kappaC~1~)palladium(2+);
    ethyl 4-nitrophenyl P-[3-(4-(bromopallado)-1,3-bis[(methylthio)methyl]-phenyl)propyl]phosphonate
    36558 SXD
    ZINC000058660871    		 1 C17 H31 N2 O9 P S InChI=1S/C17H31N2O9PS/c1-
    12(20)10-13(21)5-8-30-9-7
    -18-14(22)4-6-19-16(24)15
    (23)17(2,3)11-28-29(25,26
    )27/h15,23H,4-11H2,1-3H3,
    (H,18,22)(H,19,24)(H2,25,
    26,27)/t15-/m1/s1;
    SGRFVRXXQNAKSR-OAHLLOKOSA-N    		 CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)[CH](O)C(
    C)(C)CO[P](O)(O)=O; O=C(NCCSCCC(=O)CC(=O
    )C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O; CC(=O
    )CC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(
    C)CO[P](O)(O)=O; CC(=O)CC(=O)CCSCCNC(=O)
    CCNC(=O)C(C(C)(C)COP(=O)(O)O)O; CC(=O)CC
    (=O)CCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(
    =O)(O)O)O    		 N-{2-[(3,5-dioxohexyl)sulfanyl]ethyl}-N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
    36559 SXE
    ZINC000058632095    		 0 C8 H19 N2 O5 P InChI=1S/C8H19N2O5P/c1-4-
    14-16(13,10-6(2)3)15-5-7(
    9)8(11)12/h6-7H,4-5,9H2,1
    -3H3,(H,10,13)(H,11,12)/t
    7-,16-/m0/s1;
    QLERCZZJSHOCQX-GYKQLYQFSA-N    		 CCO[P](=O)(NC(C)C)OC[CH](N)C(O)=O; CCO[P
    @@](=O)(NC(C)C)OC[C@H](N)C(O)=O; CCOP(=O
    )(NC(C)C)OCC(C(=O)O)N; CCO[P@@](=O)(NC(C
    )C)OC[C@@H](C(=O)O)N; O=P(OCC)(OCC(N)C(=
    O)O)NC(C)C    		 O-{(S)-ETHOXY[(1-METHYLETHYL)AMINO]PHOSPHORYL}-L-SERINE
    36560 SXF
    CHEMBL4163767    		 1 C44 H62 O15 InChI=1S/C44H62O15/c1-6-8
    -12-20-32-21-16-10-9-15-1
    9-31(46)23-25-34(47)52-26
    -33-39(57-35(48)24-22-30-
    17-13-11-14-18-30)40(58-4
    2(51)27(3)7-2)37(50)43(56
    -33)59-41-36(49)38(54-29(
    5)45)28(4)53-44(41)55-32/
    h7,11,13-14,17-18,22,24,2
    8,32-33,36-41,43-44,49-50
    H,6,8-10,12,15-16,19-21,2
    3,25-26H2,1-5H3/b24-22+,2
    7-7+/t28-,32+,33-,36+,37-
    ,38+,39-,40-,41-,43+,44+/
    m1/s1;
    MNCQJKBLIYSVOV-OLIVZKOESA-N    		 CCCCCC1CCCCCCC(=O)CCC(=O)OCC2C(C(C(C(O2)
    OC3C(C(C(OC3O1)C)OC(=O)C)O)O)OC(=O)C(=CC
    )C)OC(=O)C=Cc4ccccc4; CCCCC[C@H]1CCCCCCC
    (=O)CCC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([
    C@@H](O2)O[C@@H]3[C@H]([C@H]([C@H](O[C@H
    ]3O1)C)OC(=O)C)O)O)OC(=O)/C(=C/C)/C)OC(=
    O)/C=C/c4ccccc4; CCCCC[CH]1CCCCCCC(=O)CC
    C(=O)OC[CH]2O[CH](O[CH]3[CH](O)[CH](OC(C
    )=O)[CH](C)O[CH]3O1)[CH](O)[CH](OC(=O)C(
    C)=CC)[CH]2OC(=O)C=Cc4ccccc4; CCCCC[C@H]
    1CCCCCCC(=O)CCC(=O)OC[C@H]2O[C@@H](O[C@@
    H]3[C@@H](O)[C@@H](OC(C)=O)[C@@H](C)O[C@
    H]3O1)[C@H](O)[C@@H](OC(=O)/C(C)=C/C)[C@
    @H]2OC(=O)/C=C/c4ccccc4; C\C=C(/C)C(=O)O
    C1C(OC(=O)/C=C/c2ccccc2)C2COC(=O)CCC(=O)
    CCCCCCC(CCCCC)OC3OC(C)C(OC(C)=O)C(O)C3OC
    (O2)C1O    		 [(1~{S},3~{R},4~{S},5~{R},6~{R},8~{R},10~{S},23~{R},24~{R},25~{R},26~{R})-5-acetyloxy-6-methyl-4,26-bis(oxidanyl)-17,20-bis(oxidanylidene)-10-pentyl-24-[(~{E})-3-phenylprop-2-enoyl]oxy-2,7,9,21,27-pentaoxatricyclo[21.3.1.0^{3,8}]heptacosan-25-yl] (~{E})-2-methylbut-2-enoate;
    Ipomoeassin F
    36561 SXG 1 C12 H3 F9 N2 O4 S2 InChI=1S/C12H3F9N2O4S2/c1
    3-1-2(14)6(18)12(7(19)3(1
    )15)29(26,27)23-10-4(16)8
    (20)11(28(22,24)25)9(21)5
    (10)17/h23H,(H2,22,24,25);
    DRVVUIBMQSZWEI-UHFFFAOYSA-N    		 N[S](=O)(=O)c1c(F)c(F)c(N[S](=O)(=O)c2c(
    F)c(F)c(F)c(F)c2F)c(F)c1F; c1(c(c(c(c(c1
    F)F)S(=O)(=O)N)F)F)NS(=O)(=O)c2c(c(c(c(c
    2F)F)F)F)F    		 2,3,4,5,6-pentafluoro-N-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)benzenesulfonamide
    36562 SXH
    DB08585
    ZINC000053683237    		 2 C17 H33 N2 O8 P S InChI=1S/C17H33N2O8PS/c1-
    4-5-6-7-14(21)29-11-10-18
    -13(20)8-9-19-16(23)15(22
    )17(2,3)12-27-28(24,25)26
    /h15,22H,4-12H2,1-3H3,(H,
    18,20)(H,19,23)(H2,24,25,
    26)/t15-/m1/s1;
    KGMBPSVUBJAAEN-OAHLLOKOSA-N    		 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(
    O)O)CCCCC; CCCCCC(=O)SCCNC(=O)CCNC(=O)C(
    C(C)(C)COP(=O)(O)O)O; CCCCCC(=O)SCCNC(=O
    )CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O; CCC
    CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)
    CO[P](O)(O)=O; CCCCCC(=O)SCCNC(=O)CCNC(=
    O)[CH](O)C(C)(C)CO[P](O)(O)=O    		 S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexanethioate
    36563 SXI
    CHEMBL2103869
    ZINC000034339219    		 2 C17 H20 Cl N5 O3 InChI=1S/C17H20ClN5O3/c18
    -12-2-1-3-14(15(12)16-20-
    22-23-21-16)26-11-5-4-9-8
    -19-13(17(24)25)7-10(9)6-
    11/h1-3,9-11,13,19H,4-8H2
    ,(H,24,25)(H,20,21,22,23)
    /t9-,10+,11-,13-/m0/s1;
    LAKQPSQCICNZII-NOHGZBONSA-N    		 c1cc(c(c(c1)Cl)c2[nH]nnn2)OC3CCC4CNC(CC4
    C3)C(=O)O; OC(=O)[CH]1C[CH]2C[CH](CC[CH]
    2CN1)Oc3cccc(Cl)c3c4[nH]nnn4; c1cc(c(c(c
    1)Cl)c2[nH]nnn2)O[C@H]3CC[C@H]4CN[C@@H](
    C[C@H]4C3)C(=O)O; O=C(O)C4NCC3C(CC(Oc1c(
    c(Cl)ccc1)c2nnnn2)CC3)C4; OC(=O)[C@@H]1C
    [C@H]2C[C@H](CC[C@H]2CN1)Oc3cccc(Cl)c3c4
    [nH]nnn4    		 (3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid
    36564 SXJ
    ZINC000103557271    		 1 C31 H43 N O4 InChI=1S/C31H43NO4/c1-26(
    2)10-12-31(25(35)36)13-11
    -30(7)23(19(31)16-26)20(3
    3)14-22-28(5)15-18(17-32)
    24(34)27(3,4)21(28)8-9-29
    (22,30)6/h14,19,21,23,34H
    ,8-13,15-16H2,1-7H3,(H,35
    ,36)/t19-,21-,23-,28-,29+
    ,30+,31-/m0/s1;
    YTXFWWUYCLBPKV-UQMAOPSPSA-N    		 O=C(O)C12CCC3(C)C4(C(=CC(=O)C3C2CC(C)(C)
    CC1)C5(CC(C#N)=C(O)C(C5CC4)(C)C)C)C; CC1
    (C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C
    (=O)C=C4[C@@]5(C)CC(=C(O)C(C)(C)[C@@H]5C
    C[C@@]34C)C#N)C(O)=O; CC1(CCC2(CCC3(C(C2
    C1)C(=O)C=C4C3(CCC5C4(CC(=C(C5(C)C)O)C#N
    )C)C)C)C(=O)O)C; C[C@@]12CC[C@]3(CCC(C[C
    @H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4
    (CC(=C(C5(C)C)O)C#N)C)C)(C)C)C(=O)O; CC1
    (C)CC[C]2(CC[C]3(C)[CH]([CH]2C1)C(=O)C=C
    4[C]5(C)CC(=C(O)C(C)(C)[CH]5CC[C]34C)C#N
    )C(O)=O    		 (13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid
    36565 SXK
    ZINC000041663005    		 1 C14 H10 F2 O3 InChI=1S/C14H10F2O3/c15-1
    0-3-6-12(13(16)7-10)9-1-4
    -11(5-2-9)19-8-14(17)18/h
    1-7H,8H2,(H,17,18);
    OIXUCWSQNBIMBL-UHFFFAOYSA-N    		 c1cc(ccc1c2ccc(cc2F)F)OCC(=O)O; OC(=O)CO
    c1ccc(cc1)c2ccc(F)cc2F; Fc2ccc(c1ccc(OCC
    (=O)O)cc1)c(F)c2    		 [(2',4'-difluorobiphenyl-4-yl)oxy]acetic acid
    36566 SXL
    CHEMBL198891
    ZINC000084611188    		 1 C11 H9 F2 N O4 S InChI=1S/C11H9F2NO4S/c1-6
    -4-10(15)18-9-5-7(2-3-8(6
    )9)11(12,13)19(14,16)17/h
    2-5H,1H3,(H2,14,16,17);
    BRYCUJLUILOXAI-UHFFFAOYSA-N    		 CC1=CC(=O)Oc2c1ccc(c2)C(F)(F)S(=O)(=O)N;
    CC1=CC(=O)Oc2cc(ccc12)C(F)(F)[S](N)(=O)
    =O    		 bis(fluoranyl)-(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide
    36567 SXM
    ZINC000058660925    		 4 C14 H25 N2 O10 P S InChI=1S/C14H25N2O10PS/c1
    -14(2,8-26-27(23,24)25)12
    (21)13(22)16-4-3-9(17)15-
    5-6-28-11(20)7-10(18)19/h
    12,21H,3-8H2,1-2H3,(H,15,
    17)(H,16,22)(H,18,19)(H2,
    23,24,25)/t12-/m1/s1;
    RNFWAFOKCVKQGB-GFCCVEGCSA-N    		 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(
    O)O)CC(=O)O; CC(C)(CO[P](O)(O)=O)[CH](O)
    C(=O)NCCC(=O)NCCSC(=O)CC(O)=O; CC(C)(COP
    (=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSC(=O)CC
    (=O)O)O; CC(C)(CO[P](O)(O)=O)[C@H](O)C(=
    O)NCCC(=O)NCCSC(=O)CC(O)=O; CC(C)(COP(=O
    )(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O    		 3-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-3-oxopropanoic acid;
    THIOMALONIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER
    36568 SXN
    ZINC000263620288    		 2 C61 H92 O9 InChI=1S/C61H92O9/c1-44(2
    )27-20-18-16-14-13-15-17-
    19-21-36-55(64)68-43-53-5
    6(65)57(66)58(67)59(69-53
    )70-61(11,12)54(63)40-38-
    49(7)35-26-33-47(5)32-24-
    30-45(3)28-22-23-29-46(4)
    31-25-34-48(6)37-39-51-50
    (8)52(62)41-42-60(51,9)10
    /h22-26,28-35,37-40,44,53
    -54,56-59,63,65-67H,13-21
    ,27,36,41-43H2,1-12H3/b23
    -22+,30-24+,31-25+,33-26+
    ,39-37+,40-38+,45-28+,46-
    29+,47-32+,48-34+,49-35+/
    t53-,54-,56+,57-,58+,59-/
    m0/s1;
    BUNXUZXQWPTVHM-CRAPJSHNSA-N    		 CC(C)CCCCCCCCCCCC(=O)OC[CH]1O[CH](OC(C)(
    C)[CH](O)C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC
    =C(C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C)[C
    H](O)[CH](O)[CH]1O; CC(C)CCCCCCCCCCCC(=O
    )OC[C@@H]1O[C@@H](OC(C)(C)[C@@H](O)/C=C/
    C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/
    C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)[C@H
    ](O)[C@@H](O)[C@@H]1O; O=C2C(=C(\C=C\C(=
    C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=
    C\C(O)C(OC1OC(C(O)C(O)C1O)COC(=O)CCCCCCC
    CCCCC(C)C)(C)C)C)C)C)C)C)C(C)(C)CC2)C; C
    C1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(
    C)C=CC=C(C)C=CC=C(C)C=CC(C(C)(C)OC2C(C(C
    (C(O2)COC(=O)CCCCCCCCCCCC(C)C)O)O)O)O)C)
    C; CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=
    C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=
    C/[C@@H](C(C)(C)O[C@H]2[C@@H]([C@H]([C@@
    H]([C@@H](O2)COC(=O)CCCCCCCCCCCC(C)C)O)O
    )O)O)/C)/C    		 Salinixanthin;
    (3'E)-2'-hydroxy-4-oxo-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-1'-yl 6-O-(13-methyltetradecanoyl)-alpha-L-idopyranoside
    36569 SXO
    DB08586
    ZINC000053683241    		 2 C19 H37 N2 O8 P S InChI=1S/C19H37N2O8PS/c1-
    4-5-6-7-8-9-16(23)31-13-1
    2-20-15(22)10-11-21-18(25
    )17(24)19(2,3)14-29-30(26
    ,27)28/h17,24H,4-14H2,1-3
    H3,(H,20,22)(H,21,25)(H2,
    26,27,28)/t17-/m1/s1;
    JIQRMRIKUIPMRV-QGZVFWFLSA-N    		 CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)CO
    P(=O)(O)O)O; CCCCCCCC(=O)SCCNC(=O)CCNC(=
    O)[CH](O)C(C)(C)CO[P](O)(O)=O; CCCCCCCC(
    =O)SCCNC(=O)CCNC(=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)CCCCCCC; CCCCCCCC(=O)SCCN
    C(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O    		 S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate
    36570 SXP 2 C25 H21 Cl3 F2 N6 O6 InChI=1S/C25H21Cl3F2N6O6/
    c1-10-31-25(36(33-10)17-6
    -12(26)2-3-13(17)27)24-23
    (41-9-19(38)39)21(22(40)1
    8(8-37)42-24)35-7-16(32-3
    4-35)11-4-14(29)20(28)15(
    30)5-11/h2-7,18,21-24,37,
    40H,8-9H2,1H3,(H,38,39)/t
    18-,21+,22+,23-,24-/m1/s1;
    JCKIKNUEOCOAIU-VLZGJKPMSA-N    		 Cc1nc(n(n1)c2cc(ccc2Cl)Cl)[C@H]3[C@@H]([
    C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c
    (c(c5)F)Cl)F)OCC(=O)O; Cc1nn(c(n1)[C@@H]
    2O[C@H](CO)[C@H](O)[C@@H]([C@H]2OCC(O)=O
    )n3cc(nn3)c4cc(F)c(Cl)c(F)c4)c5cc(Cl)ccc
    5Cl; Cc1nn(c(n1)[CH]2O[CH](CO)[CH](O)[CH
    ]([CH]2OCC(O)=O)n3cc(nn3)c4cc(F)c(Cl)c(F
    )c4)c5cc(Cl)ccc5Cl; Cc1nc(n(n1)c2cc(ccc2
    Cl)Cl)C3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(
    c(c5)F)Cl)F)OCC(=O)O    		 2-[(2S,3R,4S,5R,6R)-2-[2-[2,5-bis(chloranyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-5-oxidanyl-oxan-3-yl]oxyethanoic acid
    36571 SXQ
    CHEMBL5070478    		 1 C11 H6 Cl2 N4 O S InChI=1S/C11H6Cl2N4OS/c12
    -7-2-1-6(5-8(7)13)19-10-4
    -3-9-14-15-11(18)17(9)16-
    10/h1-5H,(H,15,18);
    DYBIDXYUMDMCON-UHFFFAOYSA-N    		 c1cc(c(cc1SC2=NN3C(=NNC3=O)C=C2)Cl)Cl; C
    lc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1Cl    		 3-(3,4-dichlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one
    36572 SXR
    ZINC000263620442    		 1 C22 H35 N2 O7 P S InChI=1S/C22H35N2O7PS/c1-
    22(2,16-31-32(29)30)20(27
    )21(28)24-12-10-19(26)23-
    13-15-33-14-11-18(25)9-8-
    17-6-4-3-5-7-17/h3-7,20,2
    7,29-30H,8-16H2,1-2H3,(H,
    23,26)(H,24,28)/t20-/m1/s
    1;
    FUUCQARVEOTYOO-HXUWFJFHSA-N    		 CC(C)(COP(O)O)[CH](O)C(=O)NCCC(=O)NCCSCC
    C(=O)CCc1ccccc1; CC(C)(COP(O)O)C(C(=O)NC
    CC(=O)NCCSCCC(=O)CCc1ccccc1)O; CC(C)(COP
    (O)O)[C@@H](C(=O)NCCC(=O)NCCSCCC(=O)CCc1
    ccccc1)O; CC(C)(COP(O)O)[C@H](O)C(=O)NCC
    C(=O)NCCSCCC(=O)CCc1ccccc1; O=C(NCCC(=O)
    NCCSCCC(=O)CCc1ccccc1)C(O)C(C)(C)COP(O)O    		 N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3-oxo-5-phenylpentyl)sulfanyl]ethyl}-beta-alaninamide
    36573 SXS
    CHEMBL2016952
    ZINC000005421052    		 1 C7 H6 N2 O3 S InChI=1S/C7H6N2O3S/c8-4-1
    -2-5-6(3-4)13(11,12)9-7(5
    )10/h1-3H,8H2,(H,9,10);
    SSRKZHLPNHLAKM-UHFFFAOYSA-N    		 O=C2c1ccc(cc1S(=O)(=O)N2)N; c1cc2c(cc1N)
    S(=O)(=O)NC2=O; Nc1ccc2C(=O)N[S](=O)(=O)
    c2c1    		 6-amino-1,2-benzothiazol-3(2H)-one 1,1-dioxide
    36574 SXU
    CHEMBL1852155
    ZINC000072105121    		 1 C31 H39 N3 O4 S2 InChI=1S/C31H39N3O4S2/c1-
    26-11-15-30(16-12-26)39(3
    5,36)33-21-7-19-32(25-29-
    9-5-4-6-10-29)20-8-22-34(
    24-28(3)23-33)40(37,38)31
    -17-13-27(2)14-18-31/h4-6
    ,9-18H,3,7-8,19-25H2,1-2H
    3;
    SRJIECKMPIRMJJ-UHFFFAOYSA-N    		 Cc1ccc(cc1)[S](=O)(=O)N2CCCN(CCCN(CC(=C)
    C2)[S](=O)(=O)c3ccc(C)cc3)Cc4ccccc4; Cc1
    ccc(cc1)S(=O)(=O)N1CCCN(CCCN(CC(=C)C1)S(
    =O)(=O)c1ccc(C)cc1)Cc1ccccc1; Cc1ccc(cc1
    )S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)
    c3ccc(cc3)C)Cc4ccccc4    		 9-benzyl-1,5-bis(4-methylbenzene-1-sulfonyl)-3-methylidene-1,5,9-triazacyclododecane;
    Cyclotriazadisulfonamide;
    CADA
    36575 SXV
    ZINC000058655520    		 1 C15 H29 N2 O8 P S InChI=1S/C15H29N2O8PS/c1-
    11(18)5-8-27-9-7-16-12(19
    )4-6-17-14(21)13(20)15(2,
    3)10-25-26(22,23)24/h13,2
    0H,4-10H2,1-3H3,(H,16,19)
    (H,17,21)(H2,22,23,24)/t1
    3-/m1/s1;
    JWPNZQXQFVWDIM-CYBMUJFWSA-N    		 CC(=O)CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)C
    O[P](O)(O)=O; CC(=O)CCSCCNC(=O)CCNC(=O)[
    C@H](C(C)(C)COP(=O)(O)O)O; O=C(NCCSCCC(=
    O)C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O; CC(=
    O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[
    P](O)(O)=O; CC(=O)CCSCCNC(=O)CCNC(=O)C(C
    (C)(C)COP(=O)(O)O)O    		 N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide
    36576 SXX
    CHEMBL109341
    DB08587
    ZINC000000153654    		 5 C11 H12 O5 InChI=1S/C11H12O5/c1-15-8
    -5-7(3-4-10(12)13)6-9(16-
    2)11(8)14/h3-6,14H,1-2H3,
    (H,12,13)/b4-3+;
    PCMORTLOPMLEFB-ONEGZZNKSA-N    		 COc1cc(cc(c1O)OC)C=CC(=O)O; COc1cc(cc(c1
    O)OC)\C=C\C(=O)O; COc1cc(C=CC(O)=O)cc(OC
    )c1O; O=C(O)\C=C\c1cc(OC)c(O)c(OC)c1; CO
    c1cc(\C=C\C(O)=O)cc(OC)c1O    		 SINAPINATE
    36577 SXZ 1 C19 H28 N6 O6 S InChI=1S/C19H28N6O6S/c1-9
    (2)5-12(26)24-10(19(29)30
    )3-4-32-6-11-14(27)15(28)
    18(31-11)25-8-23-13-16(20
    )21-7-22-17(13)25/h7-11,1
    4-15,18,27-28H,3-6H2,1-2H
    3,(H,24,26)(H,29,30)(H2,2
    0,21,22)/t10-,11+,14+,15+
    ,18+/m0/s1;
    DHVHVJZUMVOUEH-MBRXSIFGSA-N    		 CC(C)CC(=O)N[C@@H](CCSC[C@@H]1[C@H]([C@H
    ]([C@@H](O1)n2cnc3c2ncnc3N)O)O)C(=O)O; C
    C(C)CC(=O)N[CH](CCSC[CH]1O[CH]([CH](O)[C
    H]1O)n2cnc3c(N)ncnc23)C(O)=O; CC(C)CC(=O
    )N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]
    1O)n2cnc3c(N)ncnc23)C(O)=O; O=C(O)C(CCSC
    C1C(C(C(O1)n2c3c(nc2)c(ncn3)N)O)O)NC(=O)
    CC(C)C; CC(C)CC(=O)NC(CCSCC1C(C(C(O1)n2c
    nc3c2ncnc3N)O)O)C(=O)O    		 (2S)-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)-2-[(3-methylbutanoyl)amino]butanoic acid
    36578 SY0 1 C15 H21 N5 O3 InChI=1S/C15H21N5O3/c1-5-
    16-15(22)10(3)18-13(21)8-
    20-7-12(6-17-20)14-9(2)19
    -23-11(14)4/h6-7,10H,5,8H
    2,1-4H3,(H,16,22)(H,18,21
    )/t10-/m0/s1;
    UJPHDNXNLWIDIQ-JTQLQIEISA-N    		 CCNC(=O)[CH](C)NC(=O)Cn1cc(cn1)c2c(C)onc
    2C; CCNC(=O)[C@H](C)NC(=O)Cn1cc(cn1)c2c(
    C)onc2C; CCNC(=O)C(C)NC(=O)Cn1cc(cn1)c2c
    (noc2C)C; CCNC(=O)[C@H](C)NC(=O)Cn1cc(cn
    1)c2c(noc2C)C    		 (2~{S})-2-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazol-1-yl]ethanoylamino]-~{N}-ethyl-propanamide
    36579 SY1
    CHEMBL227954
    DB08588
    ZINC000006716417    		 8 C21 H21 N5 O InChI=1S/C21H21N5O/c22-12
    -15-6-1-2-7-16(15)13-26-2
    0(27)18-9-3-4-10-19(18)24
    -21(26)25-11-5-8-17(23)14
    -25/h1-4,6-7,9-10,17H,5,8
    ,11,13-14,23H2/t17-/m1/s1;
    OYNURZXTLNNKAP-QGZVFWFLSA-N    		 c1ccc(c(c1)CN2C(=O)c3ccccc3N=C2N4CCC[C@H
    ](C4)N)C#N; N#Cc1ccccc1CN2C(=O)c4c(N=C2N
    3CCCC(N)C3)cccc4; c1ccc(c(c1)CN2C(=O)c3c
    cccc3N=C2N4CCCC(C4)N)C#N; N[C@@H]1CCCN(C
    1)C2=Nc3ccccc3C(=O)N2Cc4ccccc4C#N; N[CH]
    1CCCN(C1)C2=Nc3ccccc3C(=O)N2Cc4ccccc4C#N    		 2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE
    36580 SY2
    ZINC000263620236    		 6 C24 H41 N5 O6 InChI=1S/C24H41N5O6/c1-13
    (2)16-10-11-18(30)25-12-8
    -7-9-17(21(31)26-16)27-22
    (32)19(14(3)4)28-24(35)29
    -20(15(5)6)23(33)34/h10-1
    1,13-17,19-20H,7-9,12H2,1
    -6H3,(H,25,30)(H,26,31)(H
    ,27,32)(H,33,34)(H2,28,29
    ,35)/t16-,17+,19+,20+/m1/
    s1;
    AIMDTYKFJMYVNG-UMGGQSCQSA-N    		 CC(C)[CH]1NC(=O)[CH](CCCCNC(=O)C=C1)NC(=
    O)[CH](NC(=O)N[CH](C(C)C)C(O)=O)C(C)C; O
    =C(O)C(NC(=O)NC(C(=O)NC1C(=O)NC(C=CC(=O)
    NCCCC1)C(C)C)C(C)C)C(C)C; CC(C)[C@H]1C=C
    C(=O)NCCCC[C@@H](C(=O)N1)NC(=O)[C@H](C(C
    )C)NC(=O)N[C@@H](C(C)C)C(=O)O; CC(C)[C@@
    H]/1NC(=O)[C@H](CCCCNC(=O)\C=C/1)NC(=O)[
    C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)C(C)C;
    CC(C)C1C=CC(=O)NCCCCC(C(=O)N1)NC(=O)C(C(
    C)C)NC(=O)NC(C(C)C)C(=O)O    		 N-{[(1S)-2-methyl-1-{[(5S,8S)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]carbamoyl}-L-valine;
    Syringolin B
    36581 SY3
    ZINC000003333419    		 1 C13 H11 F N2 O InChI=1S/C13H11FN2O/c1-9-
    2-3-11(14)8-12(9)16-13(17
    )10-4-6-15-7-5-10/h2-8H,1
    H3,(H,16,17);
    CUFWRVYZYQAQCS-UHFFFAOYSA-N    		 O=C(Nc1cc(F)ccc1C)c1ccncc1; Cc1ccc(F)cc1
    NC(=O)c2ccncc2; Cc1ccc(cc1NC(=O)c2ccncc2
    )F    		 N-(5-fluoro-2-methylphenyl)pyridine-4-carboxamide
    36582 SY4
    CHEMBL4920863
    ZINC000036743499    		 8 C9 H12 F2 N2 O2 S InChI=1S/C9H12F2N2O2S/c1-
    2-3-16(14,15)13-9-5-8(12)
    6(10)4-7(9)11/h4-5,13H,2-
    3,12H2,1H3;
    KLZYLFPBFHWHBO-UHFFFAOYSA-N    		 CCCS(=O)(=O)Nc1cc(c(cc1F)F)N; CCC[S](=O)
    (=O)Nc1cc(N)c(F)cc1F    		 ~{N}-[5-azanyl-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide
    36583 SY5
    CHEMBL3621799
    ZINC000473123282    		 0 C12 H27 N5 O4 InChI=1S/C12H27N5O4/c1-17
    (8-12(20)21)16-11(19)6-9(
    14)5-10(18)7-15-4-2-3-13/
    h9-10,15,18H,2-8,13-14H2,
    1H3,(H,16,19)(H,20,21)/t9
    -,10-/m1/s1;
    VBFFWDLIKBQABV-NXEZZACHSA-N    		 CN(CC(=O)O)NC(=O)CC(CC(CNCCCN)O)N; CN(CC
    (=O)O)NC(=O)C[C@@H](C[C@H](CNCCCN)O)N; C
    N(CC(O)=O)NC(=O)C[CH](N)C[CH](O)CNCCCN;
    CN(CC(O)=O)NC(=O)C[C@H](N)C[C@@H](O)CNCC
    CN    		 2-[[[(3~{R},5~{R})-3-azanyl-6-(3-azanylpropylamino)-5-oxidanyl-hexanoyl]amino]-methyl-amino]ethanoic acid;
    N6-(3-aminopropyl)-negamycin
    36584 SY6 1 C20 H18 N6 O3 InChI=1S/C20H18N6O3/c21-7
    -13-2-1-12(8-22-13)9-24-2
    0(29)18-19(28)15-3-4-17(2
    5-16(15)10-23-18)26-6-5-1
    4(27)11-26/h1-4,8,10,14,2
    7-28H,5-6,9,11H2,(H,24,29
    )/t14-/m1/s1;
    ROTOKWNRJPNVEV-CQSZACIVSA-N    		 O[CH]1CCN(C1)c2ccc3c(O)c(ncc3n2)C(=O)NCc
    4ccc(nc4)C#N; O[C@@H]1CCN(C1)c2ccc3c(O)c
    (ncc3n2)C(=O)NCc4ccc(nc4)C#N; c1cc(ncc1C
    NC(=O)c2c(c3ccc(nc3cn2)N4CCC(C4)O)O)C#N;
    c1cc(ncc1CNC(=O)c2c(c3ccc(nc3cn2)N4CC[C
    @H](C4)O)O)C#N    		 N-[(6-cyanopyridin-3-yl)methyl]-5-oxidanyl-2-[(3R)-3-oxidanylpyrrolidin-1-yl]-1,7-naphthyridine-6-carboxamide
    36585 SY7 2 C28 H30 N6 O4 InChI=1S/C28H30N6O4/c1-35
    -22-13-18(5-9-29-22)17-34
    -27(20-7-11-31-24(15-20)3
    7-3)26(19-6-10-30-23(14-1
    9)36-2)33-28(34)21-8-12-3
    2-25(16-21)38-4/h5-16,26-
    28,33H,17H2,1-4H3/t26-,27
    -,28-/m0/s1;
    ARYKHOLWXLNZJK-KCHLEUMXSA-N    		 COc1cc(CN2[CH](N[CH]([CH]2c3ccnc(OC)c3)c
    4ccnc(OC)c4)c5ccnc(OC)c5)ccn1; COc1cc(cc
    n1)CN2[C@H]([C@@H](NC2c3ccnc(c3)OC)c4ccn
    c(c4)OC)c5ccnc(c5)OC; COc1cc(CN2[C@H](N[
    C@H]([C@@H]2c3ccnc(OC)c3)c4ccnc(OC)c4)c5
    ccnc(OC)c5)ccn1; COc1cc(ccn1)CN2C(C(NC2c
    3ccnc(c3)OC)c4ccnc(c4)OC)c5ccnc(c5)OC    		 2-methoxy-4-[[(4~{S},5~{S})-2,4,5-tris(2-methoxypyridin-4-yl)imidazolidin-1-yl]methyl]pyridine
    36586 SY8
    ZINC000034101527    		 4 C5 H11 N O InChI=1S/C5H11NO/c1-5(7)3
    -2-4-6/h2-4,6H2,1H3;
    VTHKLCWOLNQWHB-UHFFFAOYSA-N    		 CC(=O)CCCN 5-azanylpentan-2-one
    36587 SY9
    CHEMBL227934
    DB15954
    ZINC000000119434    		 111 C21 H22 N2 O2 InChI=1S/C21H22N2O2/c24-1
    8-10-16-19-13-9-17-21(6-7
    -22(17)11-12(13)5-8-25-16
    )14-3-1-2-4-15(14)23(18)2
    0(19)21/h1-5,13,16-17,19-
    20H,6-11H2/t13-,16-,17-,1
    9-,20-,21+/m0/s1;
    QMGVPVSNSZLJIA-FVWCLLPLSA-N    		 c1ccc2c(c1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC
    =C6C5; c1ccc2c(c1)[C@]34CC[N@@]5[C@H]3C[
    C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C
    6C5; O=C1C[C@@H]2OCC=C3C[N@]4CC[C@@]56[C
    @@H]4C[C@@H]3[C@@H]2[C@@H]5N1c7ccccc67;
    O=C1C[CH]2OCC=C3C[N]4CC[C]56[CH]4C[CH]3[
    CH]2[CH]5N1c7ccccc67    		 STRYCHNINE
    36588 SYA
    ZINC000000403422    		 2 C8 H5 F3 O3 InChI=1S/C8H5F3O3/c1-14-7
    -5(10)3(8(12)13)2-4(9)6(7
    )11/h2H,1H3,(H,12,13);
    YVJHZWWMKFQKDC-UHFFFAOYSA-N    		 COc1c(F)c(F)cc(C(O)=O)c1F; COc1c(c(cc(c1
    F)F)C(=O)O)F    		 2,4,5-tris(fluoranyl)-3-methoxy-benzoic acid
    36589 SYC
    CHEMBL1615245
    ZINC000039275106    		 2 C6 H8 N O3 P InChI=1S/C6H8NO3P/c8-11(9
    ,10)5-6-3-1-2-4-7-6/h1-4H
    ,5H2,(H2,8,9,10);
    WVWCWWLEFNGDBC-UHFFFAOYSA-N    		 O[P](O)(=O)Cc1ccccn1; c1ccnc(c1)CP(=O)(O
    )O; O=P(O)(O)Cc1ncccc1    		 (pyridin-2-ylmethyl)phosphonic acid
    36590 SYD
    CHEMBL1615246
    ZINC000064744221    		 2 C12 H12 N O3 P InChI=1S/C12H12NO3P/c14-1
    7(15,16)9-12-7-6-11(8-13-
    12)10-4-2-1-3-5-10/h1-8H,
    9H2,(H2,14,15,16);
    JTYLHYFDHHMHKD-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(nc2)CP(=O)(O)O; O[P](O)(
    =O)Cc1ccc(cn1)c2ccccc2; O=P(O)(O)Cc1ncc(
    cc1)c2ccccc2    		 [(5-phenylpyridin-2-yl)methyl]phosphonic acid
    36591 SYE
    CHEMBL1615247
    ZINC000064744223    		 2 C10 H10 N O3 P InChI=1S/C10H10NO3P/c12-1
    5(13,14)7-9-6-5-8-3-1-2-4
    -10(8)11-9/h1-6H,7H2,(H2,
    12,13,14);
    SZCYKKWPKXABPU-UHFFFAOYSA-N    		 c1ccc2c(c1)ccc(n2)CP(=O)(O)O; O=P(O)(O)C
    c1nc2ccccc2cc1; O[P](O)(=O)Cc1ccc2ccccc2
    n1    		 (quinolin-2-ylmethyl)phosphonic acid
    36592 SYF 1 C44 H57 N7 O8 S InChI=1S/C44H57N7O8S/c1-2
    8-40(60-27-47-28)31-10-8-
    30(9-11-31)23-46-42(55)36
    -22-34(53)25-51(36)43(56)
    41(44(3,4)5)49-39(54)14-1
    6-57-17-18-58-19-20-59-37
    -13-12-32(21-33(37)24-45-
    29(2)52)35-26-50-15-6-7-3
    8(50)48-35/h8-13,21,26-27
    ,34,36,41,53H,6-7,14-20,2
    2-25H2,1-5H3,(H,45,52)(H,
    46,55)(H,49,54)/t34-,36+,
    41-/m1/s1;
    DZVPJUGTNDKRRC-ZAZQKZRESA-N    		 CC(=O)NCc1cc(ccc1OCCOCCOCCC(=O)N[C@H](C(
    =O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4
    scnc4C)C(C)(C)C)c5cn6CCCc6n5; Cc1c(scn1)
    c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[
    C@H](C(C)(C)C)NC(=O)CCOCCOCCOc4ccc(cc4CN
    C(=O)C)c5cn6c(n5)CCC6)O; CC(=O)NCc1cc(cc
    c1OCCOCCOCCC(=O)N[CH](C(=O)N2C[CH](O)C[C
    H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C)c5
    cn6CCCc6n5; Cc1c(scn1)c2ccc(cc2)CNC(=O)C
    3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCOCCOCCOc4
    ccc(cc4CNC(=O)C)c5cn6c(n5)CCC6)O    		 (2~{S},4~{R})-1-[(2~{S})-2-[3-[2-[2-[2-(acetamidomethyl)-4-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-2-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    36593 SYG
    ZINC000022142789    		 4 C9 H13 N O InChI=1S/C9H13NO/c1-2-8(1
    0)7-5-3-4-6-9(7)11/h3-6,8
    ,11H,2,10H2,1H3/t8-/m0/s1;
    SJYRIEHMQRIBEN-QMMMGPOBSA-N    		 CC[C@H](N)c1ccccc1O; CC[C@@H](c1ccccc1O)
    N; CCC(c1ccccc1O)N; CC[CH](N)c1ccccc1O    		 2-[(1~{S})-1-azanylpropyl]phenol
    36594 SYH 1 C14 H16 N4 O InChI=1S/C14H16N4O/c1-11-
    6-8-17(9-7-11)14(19)10-18
    -13-5-3-2-4-12(13)15-16-1
    8/h2-5H,1,6-10H2;
    WYBCNWLSBYEMQV-UHFFFAOYSA-N    		 C=C1CCN(CC1)C(=O)Cn2nnc3ccccc23; C=C1CCN
    (CC1)C(=O)Cn2c3ccccc3nn2    		 2-(1H-benzo[d][1,2,3]triazol-1-yl)-1-(4-methylenepiperidin-1-yl)ethan-1-one;
    2-(1H-1,2,3-benzotriazol-1-yl)-1-(4-methylidenepiperidin-1-yl)ethan-1-one;
    2-(benzotriazol-1-yl)-1-(4-methylidenepiperidin-1-yl)ethanone
    36595 SYI 1 C15 H19 F3 N8 O2 InChI=1S/C15H19F3N8O2/c1-
    5-26(6-2)14(28)24(3)10-8-
    7-9(11(19-10)15(16,17)18)
    12(27)20-13-21-22-23-25(1
    3)4/h7-8H,5-6H2,1-4H3,(H,
    20,21,23,27);
    ZOROPVFDDKADSY-UHFFFAOYSA-N    		 CCN(CC)C(=O)N(C)c1ccc(c(n1)C(F)(F)F)C(=O
    )Nc2nnnn2C; CCN(CC)C(=O)N(C)c1ccc(C(=O)N
    c2nnnn2C)c(n1)C(F)(F)F    		 6-[diethylcarbamoyl(methyl)amino]-N-(1-methyl-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)pyridine-3-carboxamide
    36596 SYJ
    ZINC000000074622    		 3 C11 H10 F N O3 S InChI=1S/C11H10FNO3S/c12-
    10-5-1-2-6-11(10)17(14,15
    )13-8-9-4-3-7-16-9/h1-7,1
    3H,8H2;
    PUDNUBFHZZXPAS-UHFFFAOYSA-N    		 Fc1ccccc1[S](=O)(=O)NCc2occc2; c1ccc(c(c
    1)F)S(=O)(=O)NCc2ccco2    		 2-fluoranyl-~{N}-(furan-2-ylmethyl)benzenesulfonamide
    36597 SYL 1 C17 H27 N O2 InChI=1S/C17H27NO2/c1-18-
    11-10-17(19)15-8-5-9-16(1
    2-15)20-13-14-6-3-2-4-7-1
    4/h5,8-9,12,14,17-19H,2-4
    ,6-7,10-11,13H2,1H3/t17-/
    m1/s1;
    ZUJMXLRQVDCTHJ-QGZVFWFLSA-N    		 CNCC[C@H](c1cccc(c1)OCC2CCCCC2)O; CNCCC(
    O)c1cc(OCC2CCCCC2)ccc1; CNCC[C@@H](O)c1c
    ccc(OCC2CCCCC2)c1; CNCC[CH](O)c1cccc(OCC
    2CCCCC2)c1; CNCCC(c1cccc(c1)OCC2CCCCC2)O    		 (1R)-1-[3-(cyclohexylmethoxy)phenyl]-3-(methylamino)propan-1-ol
    36598 SYM
    DB03425    		 9 C6 H10 N O4 InChI=1S/C6H11NO4/c1-3(5(
    8)9)2-4(7)6(10)11/h3-4H,2
    ,7H2,1H3,(H,8,9)(H,10,11)
    /p-1/t3-,4+/m1/s1;
    KRKRAOXTGDJWNI-DMTCNVIQSA-M    		 C[CH](C[CH](N)C([O-])=O)C(O)=O; [O-]C(=O
    )C(N)CC(C(=O)O)C; C[C@H](C[C@@H](C(=O)[O
    -])N)C(=O)O; C[C@H](C[C@H](N)C([O-])=O)C
    (O)=O; CC(CC(C(=O)[O-])N)C(=O)O    		 2S,4R-4-METHYLGLUTAMATE
    36599 SYN
    CHEMBL285235
    ZINC000000968269    		 25 C8 H8 InChI=1S/C8H8/c1-2-8-6-4-
    3-5-7-8/h2-7H,1H2;
    PPBRXRYQALVLMV-UHFFFAOYSA-N    		 C=Cc1ccccc1; C=C\c1ccccc1 ethenylbenzene;
    styrene
    36600 SYO
    ZINC000058661297    		 1 C19 H37 N2 O8 P S InChI=1S/C19H37N2O8PS/c1-
    4-5-6-7-15(22)9-12-31-13-
    11-20-16(23)8-10-21-18(25
    )17(24)19(2,3)14-29-30(26
    ,27)28/h17,24H,4-14H2,1-3
    H3,(H,20,23)(H,21,25)(H2,
    26,27,28)/t17-/m1/s1;
    HGGHGTHSCOIYBB-QGZVFWFLSA-N    		 CCCCCC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(
    C)(C)CO[P](O)(O)=O; CCCCCC(=O)CCSCCNC(=O
    )CCNC(=O)C(C(C)(C)COP(=O)(O)O)O; CCCCCC(
    =O)CCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=
    O)(O)O)O; CCCCCC(=O)CCSCCNC(=O)CCNC(=O)[
    CH](O)C(C)(C)CO[P](O)(O)=O; O=C(NCCSCCC(
    =O)CCCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O    		 [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate
    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