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 ";".

    • << < 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 > >>
    Go to page
    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    41201 WRF
    CHEMBL311617
    ZINC000000967769    		 3 C12 H12 N InChI=1S/C12H12N/c1-13-9-
    7-12(8-10-13)11-5-3-2-4-6
    -11/h2-10H,1H3/q+1;
    FMGYKKMPNATWHP-UHFFFAOYSA-N    		 C[n+]1ccc(cc1)c2ccccc2; C[n+]1ccc(cc1)c1
    ccccc1    		 1-methyl-4-phenylpyridin-1-ium
    41202 WRG
    CHEMBL493316
    ZINC000024974897    		 2 C20 H30 N6 O5 InChI=1S/C20H30N6O5/c1-13
    (27)24-15(10-7-11-23-19(2
    1)25-20(31)22-2)17(28)26(
    3)16(18(29)30)12-14-8-5-4
    -6-9-14/h4-6,8-9,15-16H,7
    ,10-12H2,1-3H3,(H,24,27)(
    H,29,30)(H4,21,22,23,25,3
    1)/t15-,16-/m0/s1;
    NXHZAKRRBAPHDQ-HOTGVXAUSA-N    		 CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)N(C)
    [C@@H](Cc1ccccc1)C(O)=O; O=C(NC)NC(=[N@H
    ])NCCCC(NC(=O)C)C(=O)N(C(C(=O)O)Cc1ccccc
    1)C; CC(=O)NC(CCCNC(=N)NC(=O)NC)C(=O)N(C
    )C(Cc1ccccc1)C(=O)O; [H]/N=C(\NCCC[C@@H]
    (C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O)NC(=O)
    C)/NC(=O)NC; CNC(=O)NC(=N)NCCC[CH](NC(C)
    =O)C(=O)N(C)[CH](Cc1ccccc1)C(O)=O    		 (2S)-2-[[(2S)-2-acetamido-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-methyl-amino]-3-phenyl-propanoic acid
    41203 WRH 4 C19 H33 N3 O6 InChI=1S/C19H33N3O6/c1-5-
    9-20-17(25)14(23)11-15(24
    )21-16(12(3)6-2)18(26)22-
    10-7-8-13(22)19(27)28-4/h
    12-14,16,23H,5-11H2,1-4H3
    ,(H,20,25)(H,21,24)/t12-,
    13-,14-,16-/m0/s1;
    BPKXMNJKFGYWKB-YXWQFLTLSA-N    		 CCCNC(=O)C(CC(=O)NC(C(C)CC)C(=O)N1CCCC1C
    (=O)OC)O; CCCNC(=O)[CH](O)CC(=O)N[CH]([C
    H](C)CC)C(=O)N1CCC[CH]1C(=O)OC; CCCNC(=O
    )[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O
    )N1CCC[C@H]1C(=O)OC; CCCNC(=O)[C@H](CC(=
    O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(
    =O)OC)O    		 methyl (2S)-1-[(2S,3S)-3-methyl-2-[[(3S)-3-oxidanyl-4-oxidanylidene-4-(propylamino)butanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;
    CA-074 methyl ester (bound)
    41204 WRI 11 C21 H23 N3 InChI=1S/C21H23N3/c1-13-1
    0-21(23)24-20-12-16(8-9-1
    7(13)20)15-7-6-14-4-2-3-5
    -19(22)18(14)11-15/h6-12,
    19H,2-5,22H2,1H3,(H2,23,2
    4)/t19-/m0/s1;
    GORDHKJSCQTIOT-IBGZPJMESA-N    		 NC1CCCCc2ccc(cc21)c1cc2nc(N)cc(C)c2cc1;
    Cc1cc(N)nc2cc(ccc12)c3ccc4CCCC[C@H](N)c4
    c3; Cc1cc(N)nc2cc(ccc12)c3ccc4CCCC[CH](N
    )c4c3; Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)C(CC
    CC4)N)N; Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)[C
    @H](CCCC4)N)N    		 (7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine
    41205 WRJ
    ZINC000002023861    		 1 C10 H9 N O2 InChI=1S/C10H9NO2/c11-10(
    12)8-5-7-3-1-2-4-9(7)13-6
    -8/h1-5H,6H2,(H2,11,12);
    UVEVMKODWDQIAN-UHFFFAOYSA-N    		 c1cccc2c1C=C(C(=O)N)CO2; NC(=O)C1=Cc2ccc
    cc2OC1; c1ccc2c(c1)C=C(CO2)C(=O)N    		 2H-1-benzopyran-3-carboxamide
    41206 WRK 1 C43 H41 Fe N4 O5 InChI=1S/C43H42N4O5.Fe/c1
    -7-30-24(3)34-19-35-26(5)
    32(14-16-42(49)50)39(46-3
    5)22-41-33(15-17-43(51)52
    )27(6)40(47(41)23-29(48)1
    8-28-12-10-9-11-13-28)21-
    38-31(8-2)25(4)36(45-38)2
    0-37(30)44-34;/h7-13,19-2
    2H,1-2,14-18,23H2,3-6H3,(
    H3,44,45,46,49,50,51,52);
    /q;+2/p-1/b34-19-,35-19-,
    36-20-,37-20-,38-21-,39-2
    2-,40-21-,41-22-;;
    ISLBRLBQTVPQLF-SCENSBSMSA-M    		 Cc1c2n3c(c1C=C)/C=C\4/C(=C(C(=[N+]4CC(=O
    )Cc5ccccc5)/C=C\6/C(=C(C7=CC8=[N]([Fe]3N
    76)C(=C2)C(=C8C)C=C)C)CCC(=O)O)CCC(=O)O)
    C; CC1=C(CCC(O)=O)C2=CC3=[N+](CC(=O)Cc4c
    cccc4)C(=Cc5n6[Fe][N]2C1=CC7=NC(=Cc6c(C)
    c5C=C)C(=C7C)C=C)C(=C3CCC(O)=O)C; O=C(O)
    CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5C(C=C)=C(
    C)C=6C=C7C(C)=C(CCC(=O)O)C(=CC1=[N+]2CC(
    =O)Cc1ccccc1)N7[Fe](n43)N5=6; CC1=C(CCC(
    O)=O)\C2=C\C3=[N+](CC(=O)Cc4ccccc4)C(=C\
    c5n6[Fe][N@@]2C1=CC7=NC(=Cc6c(C)c5C=C)C(
    =C7C)C=C)/C(=C3CCC(O)=O)C; Cc1c2n3c(c1C=
    C)C=C4C(=C(C(=[N+]4CC(=O)Cc5ccccc5)C=C6C
    (=C(C7=CC8=[N]([Fe]3N76)C(=C2)C(=C8C)C=C
    )C)CCC(=O)O)CCC(=O)O)C    		 [2,18-bis(2-carboxyethyl)-7,12-diethenyl-3,8,13,17-tetramethyl-21-(2-oxo-3-phenylpropyl)porphyrin-21-iumato(2-)-kappa~3~N~22~,N~23~,N~24~]iron(2+)
    41207 WRL 2 C22 H25 Cl2 N3 O4 S InChI=1S/C22H25Cl2N3O4S/c
    1-14(19-5-2-3-8-25-19)26-
    12-15(13-28)20-6-4-7-21(2
    2(26)29)27(20)32(30,31)18
    -10-16(23)9-17(24)11-18/h
    2-3,5,8-11,14-15,20-21,28
    H,4,6-7,12-13H2,1H3/t14-,
    15+,20+,21-/m0/s1;
    UHJFWSJLAJJMIN-RSMHBEIYSA-N    		 C[C@@H](c1ccccn1)N2C[C@@H]([C@H]3CCC[C@@
    H](C2=O)N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)CO;
    CC(c1ccccn1)N2CC(C3CCCC(C2=O)N3S(=O)(=O)
    c4cc(cc(c4)Cl)Cl)CO; C[CH](N1C[CH](CO)[C
    H]2CCC[CH](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3
    )C1=O)c4ccccn4; C[C@H](N1C[C@H](CO)[C@H]
    2CCC[C@H](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)
    C1=O)c4ccccn4    		 (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-[(1~{S})-1-pyridin-2-ylethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
    41208 WRM
    ZINC000007454071    		 1 C10 H11 N3 O InChI=1S/C10H11N3O/c1-11-
    10(14)6-13-7-12-8-4-2-3-5
    -9(8)13/h2-5,7H,6H2,1H3,(
    H,11,14);
    FLYQCADZXXOQSG-UHFFFAOYSA-N    		 CNC(=O)Cn1cnc2ccccc12; n1(CC(=O)NC)cnc2c
    cccc12; CNC(=O)Cn1cnc2c1cccc2    		 2-(1H-benzimidazol-1-yl)-N-methylacetamide
    41209 WRN
    CHEMBL2321985
    ZINC000000156915    		 1 C10 H6 N2 O InChI=1S/C10H6N2O/c11-6-8
    -5-4-7-2-1-3-9(13)10(7)12
    -8/h1-5,13H;
    KUQKKIBQVSFDHX-UHFFFAOYSA-N    		 c1cc2ccc(nc2c(c1)O)C#N; Oc1cccc2ccc(nc12
    )C#N; Oc1cccc2ccc(C#N)nc12    		 8-hydroxyquinoline-2-carbonitrile
    41210 WRO
    CHEMBL3990140
    ZINC000095920705    		 2 C14 H11 F3 N2 O4 InChI=1S/C14H11F3N2O4/c15
    -14(16,17)8-3-1-2-7(6-8)4
    -5-9-10(12(21)22)18-13(23
    )19-11(9)20/h1-3,6H,4-5H2
    ,(H,21,22)(H2,18,19,20,23
    );
    KJPHDCMBIHOWFV-UHFFFAOYSA-N    		 c1cc(cc(c1)C(F)(F)F)CCC2=C(NC(=O)NC2=O)C
    (=O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc
    (c2)C(F)(F)F; OC(=O)C1=C(CCc2cccc(c2)C(F
    )(F)F)C(=O)NC(=O)N1    		 2,6-dioxo-5-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41211 WRP
    ZINC000098209581    		 0 C16 H22 N2 O4 InChI=1S/C16H22N2O4/c1-9(
    19)16(2,3)18-8-11(14(20)1
    3(17)15(21)22)10-6-4-5-7-
    12(10)18/h4-9,13-14,19-20
    H,17H2,1-3H3,(H,21,22)/t9
    -,13+,14-/m1/s1;
    KBGRLEDLMUJSBM-BIGNPOOSSA-N    		 O=C(O)C(N)C(O)c2c1ccccc1n(c2)C(C)(C)C(O)
    C; CC(C(C)(C)n1cc(c2c1cccc2)C(C(C(=O)O)N
    )O)O; C[CH](O)C(C)(C)n1cc([CH](O)[CH](N)
    C(O)=O)c2ccccc12; C[C@@H](O)C(C)(C)n1cc(
    [C@@H](O)[C@H](N)C(O)=O)c2ccccc12; C[C@H
    ](C(C)(C)n1cc(c2c1cccc2)[C@H]([C@@H](C(=
    O)O)N)O)O    		 (betaR)-beta-hydroxy-1-[(3R)-3-hydroxy-2-methylbutan-2-yl]-L-tryptophan
    41212 WRQ
    ZINC000001532061    		 2 C9 H15 N5 O7 S2 InChI=1S/C9H15N5O7S2/c1-1
    4(22(4,16)17)23(18,19)13-
    9(15)12-8-10-6(20-2)5-7(1
    1-8)21-3/h5H,1-4H3,(H2,10
    ,11,12,13,15);
    CTTHWASMBLQOFR-UHFFFAOYSA-N    		 COc1cc(OC)nc(NC(=O)N[S](=O)(=O)N(C)[S](C
    )(=O)=O)n1; O=C(Nc1nc(cc(OC)n1)OC)NS(=O)
    (=O)N(C)S(C)(=O)=O; CN(S(=O)(=O)C)S(=O)(
    =O)NC(=O)Nc1nc(cc(n1)OC)OC    		 N-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}-N-methylmethanesulfonamide
    41213 WRR 0 C19 H18 O4 InChI=1S/C19H18O4/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/h2-10,12,15,
    20-21H,11H2,1H3/t12-,15+/
    m0/s1;
    ZUJMMGHIYSAEOU-SWLSCSKDSA-N    		 CC(CC(c1ccccc1)C2=C(c3ccccc3OC2=O)O)O; C
    [C@@H](C[C@H](c1ccccc1)C2=C(c3ccccc3OC2=
    O)O)O; C[CH](O)C[CH](c1ccccc1)C2=C(O)c3c
    cccc3OC2=O; C[C@H](O)C[C@H](c1ccccc1)C2=
    C(O)c3ccccc3OC2=O; O=C2Oc1ccccc1C(O)=C2C
    (c3ccccc3)CC(O)C    		 4-HYDROXY-3-[(1S,3R)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE;
    WARFARIN R-(+)
    41214 WRS 0 C19 H18 O4 InChI=1S/C19H18O4/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/h2-10,12,15,
    20-21H,11H2,1H3/t12-,15+/
    m1/s1;
    ZUJMMGHIYSAEOU-DOMZBBRYSA-N    		 CC(CC(c1ccccc1)C2=C(c3ccccc3OC2=O)O)O; C
    [C@@H](O)C[C@@H](c1ccccc1)C2=C(O)c3ccccc
    3OC2=O; C[CH](O)C[CH](c1ccccc1)C2=C(O)c3
    ccccc3OC2=O; C[C@H](C[C@@H](c1ccccc1)C2=
    C(c3ccccc3OC2=O)O)O; O=C2Oc1ccccc1C(O)=C
    2C(c3ccccc3)CC(O)C    		 4-HYDROXY-3-[(1S,3S)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE;
    WARFARIN S-(-)
    41215 WRT 1 C23 H29 N5 O5 Tb InChI=1S/C23H31N5O5.Tb/c2
    9-15-3-8-26-9-11-27(16-18
    -4-1-6-20(24-18)22(30)31)
    13-14-28(12-10-26)17-19-5
    -2-7-21(25-19)23(32)33;/h
    1-2,4-7,29H,3,8-17H2,(H,3
    0,31)(H,32,33);/q;+10/p-2;
    JLGGHJSBQXXDKT-UHFFFAOYSA-L    		 c1cc2[n+]3c(c1)C(=O)O[Tb+3]34567[n+]8c(c
    ccc8C(=O)O4)C[N+]59CC[N+]6(C2)CC[N+]7(CC
    9)CCCO; OCCCN1CCN2CCN(CC1)Cc3cccc4C(=O)O
    [Tb+3]5(OC(=O)c6cccc(C2)[n+]56)[n+]34    		 TbXo4-OH
    41216 WRU 1 C18 H20 N2 InChI=1S/C18H20N2/c1-19-1
    0-11-20-17-9-5-3-7-15(17)
    12-14-6-2-4-8-16(14)18(20
    )13-19/h2-9,18H,10-13H2,1
    H3/t18-/m1/s1;
    UEQUQVLFIPOEMF-GOSISDBHSA-N    		 CN1CC2N(CC1)c1ccccc1Cc1ccccc21; CN1CCN2c
    3ccccc3Cc4ccccc4[C@H]2C1; CN1CCN2[C@H](C
    1)c3ccccc3Cc4ccccc24; CN1CCN2[CH](C1)c3c
    cccc3Cc4ccccc24; CN1CCN2c3ccccc3Cc4ccccc
    4C2C1    		 Mianserin
    41217 WRV
    ZINC000040526072    		 1 C11 H15 F N2 O2 InChI=1S/C11H15FN2O2/c1-7
    -3-4-9(5-10(7)12)14-11(16
    )13-8(2)6-15/h3-5,8,15H,6
    H2,1-2H3,(H2,13,14,16)/t8
    -/m0/s1;
    ONARABRJRRBWJE-QMMMGPOBSA-N    		 C[C@@H](CO)NC(=O)Nc1ccc(C)c(F)c1; Cc1ccc
    (cc1F)NC(=O)NC(C)CO; C[CH](CO)NC(=O)Nc1c
    cc(C)c(F)c1; N(C(C)CO)C(Nc1ccc(c(c1)F)C)
    =O; Cc1ccc(cc1F)NC(=O)N[C@@H](C)CO    		 N-(3-fluoro-4-methylphenyl)-N'-[(2S)-1-hydroxypropan-2-yl]urea
    41218 WRW
    ZINC000039182154    		 1 C27 H18 O6 InChI=1S/C27H18O6/c28-25(
    29)19-7-1-16(2-8-19)22-13
    -23(17-3-9-20(10-4-17)26(
    30)31)15-24(14-22)18-5-11
    -21(12-6-18)27(32)33/h1-1
    5H,(H,28,29)(H,30,31)(H,3
    2,33);
    SATWKVZGMWCXOJ-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(cc(c2)c3ccc(cc3)C(=O)O)c4c
    cc(cc4)C(=O)O)C(=O)O; OC(=O)c1ccc(cc1)c2
    cc(cc(c2)c3ccc(cc3)C(O)=O)c4ccc(cc4)C(O)
    =O    		 4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid;
    1,3,5-Tris(4-carboxyphenyl)benzene
    41219 WRX 3 C28 H30 F2 N4 O4 S InChI=1S/C28H30F2N4O4S/c2
    9-23-10-6-20(7-11-23)16-2
    5(27(35)32-18-22-4-3-14-3
    1-17-22)33-28(36)26-5-1-2
    -15-34(26)39(37,38)19-21-
    8-12-24(30)13-9-21/h3-4,6
    -14,17,25-26H,1-2,5,15-16
    ,18-19H2,(H,32,35)(H,33,3
    6)/t25-,26-/m0/s1;
    FCUDWGSHVIZNIL-UIOOFZCWSA-N    		 Fc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2[S](=O)
    (=O)Cc3ccc(F)cc3)C(=O)NCc4cccnc4)cc1; Fc
    1ccc(C[CH](NC(=O)[CH]2CCCCN2[S](=O)(=O)C
    c3ccc(F)cc3)C(=O)NCc4cccnc4)cc1; c1cc(cn
    c1)CNC(=O)C(Cc2ccc(cc2)F)NC(=O)C3CCCCN3S
    (=O)(=O)Cc4ccc(cc4)F; c1cc(cnc1)CNC(=O)[
    C@H](Cc2ccc(cc2)F)NC(=O)[C@@H]3CCCCN3S(=
    O)(=O)Cc4ccc(cc4)F    		 (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide
    41220 WRY 1 C12 H11 F N2 O InChI=1S/C12H11FN2O/c1-7-
    10(12(16)14-2)5-8-3-4-9(1
    3)6-11(8)15-7/h3-6H,1-2H3
    ,(H,14,16);
    XTBYDIXZNAOPDG-UHFFFAOYSA-N    		 Cc1c(cc2ccc(cc2n1)F)C(=O)NC; CNC(=O)c1cc
    2ccc(F)cc2nc1C; N(C)C(=O)c2cc1ccc(F)cc1n
    c2C    		 7-fluoro-N,2-dimethylquinoline-3-carboxamide
    41221 WRZ 2 C17 H16 Cl2 N2 O2 InChI=1S/C17H16Cl2N2O2/c1
    -2-16(22)21-14-7-4-11(5-8
    -14)17(23)20-10-12-3-6-13
    (18)9-15(12)19/h3-9H,2,10
    H2,1H3,(H,20,23)(H,21,22);
    AZICPPMUYWAQMD-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(cc1)C(=O)NCc2ccc(cc2Cl)Cl;
    Clc1cc(Cl)ccc1CNC(=O)c1ccc(NC(=O)CC)cc1
    ; CCC(=O)Nc1ccc(cc1)C(=O)NCc2ccc(Cl)cc2C
    l    		 N-[(2,4-dichlorophenyl)methyl]-4-propanamidobenzamide
    41222 WS0
    CHEMBL473967
    ZINC000147228368    		 2 C22 H26 N4 O3 InChI=1S/C22H26N4O3/c1-22
    (2)19(26-18-20(23)24-12-2
    5-21(18)29-22)16-9-7-15(8
    -10-16)14-5-3-13(4-6-14)1
    1-17(27)28/h7-10,12-14H,3
    -6,11H2,1-2H3,(H,27,28)(H
    2,23,24,25)/t13-,14-;
    FUIYMYNYUHVDPT-HDJSIYSDSA-N    		 CC1(C(=Nc2c(ncnc2O1)N)c3ccc(cc3)C4CCC(CC
    4)CC(=O)O)C; CC1(C)Oc2ncnc(N)c2N=C1c3ccc
    (cc3)[CH]4CC[CH](CC4)CC(O)=O; CC1(C)Oc2n
    cnc(N)c2N=C1c3ccc(cc3)[C@H]4CC[C@@H](CC4
    )CC(O)=O; O=C(O)CC1CCC(CC1)c1ccc(cc1)C1=
    Nc2c(ncnc2N)OC1(C)C    		 {(1r,4r)-4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl}acetic acid
    41223 WS1
    ZINC000098209583    		 1 C22 H28 N4 O12 InChI=1S/C22H28N4O12/c27-
    7-12-15(30)16(31)18(33)21
    (38-12)36-8-9-2-1-3-10(24
    -9)19(34)23-6-11-14(29)17
    (32)20(37-11)26-5-4-13(28
    )25-22(26)35/h1-5,11-12,1
    4-18,20-21,27,29-33H,6-8H
    2,(H,23,34)(H,25,28,35)/t
    11-,12+,14-,15-,16-,17-,1
    8-,20-,21-/m1/s1;
    KPOTWZYLDCHCIG-MJELCBSSSA-N    		 OC[C@@H]1O[C@@H](OCc2cccc(n2)C(=O)NC[C@H
    ]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=
    O)[C@H](O)[C@H](O)[C@@H]1O; OC[CH]1O[CH]
    (OCc2cccc(n2)C(=O)NC[CH]3O[CH]([CH](O)[C
    H]3O)N4C=CC(=O)NC4=O)[CH](O)[CH](O)[CH]1
    O; c1cc(nc(c1)C(=O)NCC2C(C(C(O2)N3C=CC(=
    O)NC3=O)O)O)COC4C(C(C(C(O4)CO)O)O)O; O=C
    1C=CN(C(=O)N1)C2OC(C(O)C2O)CNC(=O)c3nc(c
    cc3)COC4OC(C(O)C(O)C4O)CO; c1cc(nc(c1)C(
    =O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC
    (=O)NC3=O)O)O)CO[C@H]4[C@@H]([C@@H]([C@@
    H]([C@@H](O4)CO)O)O)O    		 6-(1-beta-D-Glucopyranosyloxymethyl)-N-(5'-deoxyluridine-5'-yl)picolinamide
    41224 WS2
    ZINC000263620665    		 1 C22 H28 N4 O12 InChI=1S/C22H28N4O12/c27-
    7-12-15(30)16(31)18(33)21
    (38-12)36-8-9-2-1-3-10(24
    -9)19(34)23-6-11-14(29)17
    (32)20(37-11)26-5-4-13(28
    )25-22(26)35/h1-5,11-12,1
    4-18,20-21,27,29-33H,6-8H
    2,(H,23,34)(H,25,28,35)/t
    11-,12-,14-,15+,16+,17-,1
    8+,20-,21-/m1/s1;
    KPOTWZYLDCHCIG-GBMKPDNQSA-N    		 c1cc(nc(c1)C(=O)NC[C@@H]2[C@H]([C@H]([C@
    @H](O2)N3C=CC(=O)NC3=O)O)O)CO[C@H]4[C@H]
    ([C@H]([C@H]([C@H](O4)CO)O)O)O; OC[CH]1O
    [CH](OCc2cccc(n2)C(=O)NC[CH]3O[CH]([CH](
    O)[CH]3O)N4C=CC(=O)NC4=O)[CH](O)[CH](O)[
    CH]1O; OC[C@H]1O[C@@H](OCc2cccc(n2)C(=O)
    NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=
    O)NC4=O)[C@@H](O)[C@@H](O)[C@H]1O; c1cc(
    nc(c1)C(=O)NCC2C(C(C(O2)N3C=CC(=O)NC3=O)
    O)O)COC4C(C(C(C(O4)CO)O)O)O; O=C1C=CN(C(
    =O)N1)C2OC(C(O)C2O)CNC(=O)c3nc(ccc3)COC4
    OC(C(O)C(O)C4O)CO    		 6-(1-beta-D-Galactopyranosyloxymethyl)-N-(5'-deoxyluridine-5'-yl)picolinamide
    41225 WS3
    ZINC000098209586    		 1 C22 H28 N4 O12 InChI=1S/C22H28N4O12/c27-
    7-12-15(30)16(31)18(33)21
    (38-12)36-8-9-2-1-3-10(24
    -9)19(34)23-6-11-14(29)17
    (32)20(37-11)26-5-4-13(28
    )25-22(26)35/h1-5,11-12,1
    4-18,20-21,27,29-33H,6-8H
    2,(H,23,34)(H,25,28,35)/t
    11-,12-,14-,15+,16+,17-,1
    8-,20-,21+/m1/s1;
    KPOTWZYLDCHCIG-DSVOXYOZSA-N    		 c1cc(nc(c1)C(=O)NC[C@@H]2[C@H]([C@H]([C@
    @H](O2)N3C=CC(=O)NC3=O)O)O)CO[C@@H]4[C@@
    H]([C@H]([C@H]([C@H](O4)CO)O)O)O; OC[CH]
    1O[CH](OCc2cccc(n2)C(=O)NC[CH]3O[CH]([CH
    ](O)[CH]3O)N4C=CC(=O)NC4=O)[CH](O)[CH](O
    )[CH]1O; c1cc(nc(c1)C(=O)NCC2C(C(C(O2)N3
    C=CC(=O)NC3=O)O)O)COC4C(C(C(C(O4)CO)O)O)
    O; O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)CNC(=O)
    c3nc(ccc3)COC4OC(C(O)C(O)C4O)CO; OC[C@H]
    1O[C@H](OCc2cccc(n2)C(=O)NC[C@H]3O[C@H](
    [C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@H](O
    )[C@@H](O)[C@H]1O    		 5'-deoxy-5'-[({6-[(alpha-D-galactopyranosyloxy)methyl]pyridin-2-yl}carbonyl)amino]uridine
    41226 WS4
    ZINC000020216228    		 1 C11 H11 N3 O2 InChI=1S/C11H11N3O2/c1-14
    -7-8(6-12-14)11(16)13-9-2
    -4-10(15)5-3-9/h2-7,15H,1
    H3,(H,13,16);
    BOTWCSZQXQBVCZ-UHFFFAOYSA-N    		 Cn1cc(cn1)C(=O)Nc2ccc(O)cc2; n2n(cc(C(=O
    )Nc1ccc(cc1)O)c2)C; Cn1cc(cn1)C(=O)Nc2cc
    c(cc2)O    		 N-(4-hydroxyphenyl)-1-methyl-1H-pyrazole-4-carboxamide
    41227 WS5 1 C25 H33 F N4 O4 S InChI=1S/C25H33FN4O4S/c1-
    18(2)14-22(24(31)28-16-20
    -6-5-12-27-15-20)29-25(32
    )23-7-3-4-13-30(23)35(33,
    34)17-19-8-10-21(26)11-9-
    19/h5-6,8-12,15,18,22-23H
    ,3-4,7,13-14,16-17H2,1-2H
    3,(H,28,31)(H,29,32)/t22-
    ,23-/m0/s1;
    SOAYYWKJGVKGEN-GOTSBHOMSA-N    		 CC(C)CC(C(=O)NCc1cccnc1)NC(=O)C2CCCCN2S(
    =O)(=O)Cc3ccc(cc3)F; CC(C)C[C@@H](C(=O)N
    Cc1cccnc1)NC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc
    3ccc(cc3)F; CC(C)C[CH](NC(=O)[CH]1CCCCN1
    [S](=O)(=O)Cc2ccc(F)cc2)C(=O)NCc3cccnc3;
    CC(C)C[C@H](NC(=O)[C@@H]1CCCCN1[S](=O)(
    =O)Cc2ccc(F)cc2)C(=O)NCc3cccnc3    		 (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-(pyridin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide
    41228 WS6
    ZINC000098209588    		 4 C11 H13 N5 O2 InChI=1S/C11H13N5O2/c1-11
    -4-2-3-5(17)7(11)13-6-8(1
    6-11)14-10(12)15-9(6)18/h
    2-4H2,1H3,(H4,12,14,15,16
    ,18)/t11-/m0/s1;
    FFUUFCSJQNSUEJ-NSHDSACASA-N    		 C[C@]12CCCC(=O)C1=NC3=C(N2)N=C(N)NC3=O;
    C[C]12CCCC(=O)C1=NC3=C(N2)N=C(N)NC3=O; C
    C12CCCC(=O)C1=NC3=C(N2)N=C(NC3=O)N; O=C2
    C=3N=C1C(=O)CCCC1(NC=3N=C(N)N2)C    		 (9aS)-2-amino-9a-methyl-8,9,9a,10-tetrahydrobenzo[g]pteridine-4,6(3H,7H)-dione
    41229 WS7
    ZINC000098209590    		 4 C11 H15 N5 O InChI=1S/C11H15N5O/c1-11-
    5-3-2-4-6(11)13-7-8(16-11
    )14-10(12)15-9(7)17/h2-5H
    2,1H3,(H4,12,14,15,16,17)
    /t11-/m0/s1;
    XYPFLEQXXSUWGL-NSHDSACASA-N    		 C[C@]12CCCCC1=NC3=C(N2)N=C(N)NC3=O; CC12
    CCCCC1=NC3=C(N2)N=C(NC3=O)N; C[C]12CCCCC
    1=NC3=C(N2)N=C(N)NC3=O; O=C2C=3N=C1CCCCC
    1(NC=3N=C(N)N2)C    		 (9aS)-2-amino-9a-methyl-6,7,8,9,9a,10-hexahydrobenzo[g]pteridin-4(3H)-one
    41230 WS9 4 C24 H25 F3 N4 O5 InChI=1S/C24H25F3N4O5/c25
    -24(26,27)36-17-6-3-15(4-
    7-17)23(9-10-23)22(34)31-
    12-1-2-18(31)21(33)30-16(
    14-19(28)32)5-8-20-29-11-
    13-35-20/h3-8,11,13,16,18
    H,1-2,9-10,12,14H2,(H2,28
    ,32)(H,30,33);
    NPUBRLWTCZFTGN-UHFFFAOYSA-N    		 c1cc(ccc1C2(CC2)C(=O)N3CCCC3C(=O)NC(CC(=
    O)N)C=Cc4ncco4)OC(F)(F)F; FC(F)(F)Oc1ccc
    (cc1)C1(CC1)C(=O)N1CCCC1C(=O)NC(/C=C/c1n
    cco1)CC(N)=O; c1cc(ccc1C2(CC2)C(=O)N3CCC
    [C@H]3C(=O)N[C@@H](CC(=O)N)/C=C/c4ncco4)
    OC(F)(F)F; NC(=O)C[CH](NC(=O)[CH]1CCCN1C
    (=O)C2(CC2)c3ccc(OC(F)(F)F)cc3)C=Cc4occn
    4; NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)
    C2(CC2)c3ccc(OC(F)(F)F)cc3)\C=C/c4occn4    		 N-[(1E,3R)-5-amino-1-(1,3-oxazol-2-yl)-5-oxopent-1-en-3-yl]-1-{1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide
    41231 WSA
    CHEMBL1163060
    ZINC000044387166    		 5 C21 H24 N8 O7 S InChI=1S/C21H24N8O7S/c22-
    12(5-10-6-24-13-4-2-1-3-1
    1(10)13)20(32)28-37(33,34
    )35-7-14-16(30)17(31)21(3
    6-14)29-9-27-15-18(23)25-
    8-26-19(15)29/h1-4,6,8-9,
    12,14,16-17,21,24,30-31H,
    5,7,22H2,(H,28,32)(H2,23,
    25,26)/t12-,14+,16+,17+,2
    1+/m0/s1;
    RQAVKMXDGHWLGD-BFNSABJLSA-N    		 c1ccc2c(c1)c(c[nH]2)CC(C(=O)NS(=O)(=O)OC
    C3C(C(C(O3)n4cnc5c4ncnc5N)O)O)N; O=C(NS(
    =O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C
    (N)Cc5c4ccccc4nc5; c1ccc2c(c1)c(c[nH]2)C
    [C@@H](C(=O)NS(=O)(=O)OC[C@@H]3[C@H]([C@
    H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)N; N[CH]
    (Cc1c[nH]c2ccccc12)C(=O)N[S](=O)(=O)OC[C
    H]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45;
    N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[S](=O)
    (=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cn
    c5c(N)ncnc45    		 5'-O-[(L-TRYPTOPHYLAMINO)SULFONYL]ADENOSINE
    41232 WSB 2 C10 H17 N2 O14 P3 InChI=1S/C10H17N2O14P3/c1
    3-6-1-2-12(10(16)11-6)9-8
    (15)7(14)5(25-9)3-24-27(1
    7,18)4-28(19,20)26-29(21,
    22)23/h1-2,5,7-9,14-15H,3
    -4H2,(H,17,18)(H,19,20)(H
    ,11,13,16)(H2,21,22,23)/t
    5-,7-,8-,9-/m1/s1;
    UJLGWNDCUWVLAK-ZOQUXTDFSA-N    		 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)C[P]
    (O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O; O[C
    @H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)
    C[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O;
    C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(CP(
    =O)(O)OP(=O)(O)O)O)O)O; O=P(O)(O)OP(=O)(
    O)CP(=O)(O)OCC1OC(N2C=CC(=O)NC2=O)C(O)C1
    O; C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H](
    [C@H](O2)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O
    )O    		 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]uridine
    41233 WSD
    CHEMBL402134
    ZINC000029128568    		 4 C10 H13 N5 O2 InChI=1S/C10H13N5O2/c1-4(
    16)6-10(2,3)15-7-5(12-6)8
    (17)14-9(11)13-7/h1-3H3,(
    H4,11,13,14,15,17);
    WLVJPLIOOQQZAE-UHFFFAOYSA-N    		 CC(=O)C1=NC2=C(NC1(C)C)N=C(NC2=O)N; CC(=
    O)C1=NC2=C(NC1(C)C)N=C(N)NC2=O; O=C2NC(=
    NC1=C2N=C(C(=O)C)C(N1)(C)C)N    		 6-acetyl-2-amino-7,7-dimethyl-7,8-dihydropteridin-4(3H)-one
    41234 WSF 3 C26 H51 O8 P InChI=1S/C26H51O8P/c1-5-7
    -9-11-12-14-15-17-25(27)3
    1-21-24(34-26(28)18-16-13
    -10-8-6-2)22-33-35(29,30)
    32-20-19-23(3)4/h23-24H,5
    -22H2,1-4H3,(H,29,30)/t24
    -/m1/s1;
    IMPGTAQAVHSDIP-XMMPIXPASA-N    		 CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCC(C)C
    )OC(=O)CCCCCCC; CCCCCCCCCC(=O)OC[CH](CO[
    P](O)(=O)OCCC(C)C)OC(=O)CCCCCCC; CCCCCCC
    CCC(=O)OC[C@H](CO[P](O)(=O)OCCC(C)C)OC(=
    O)CCCCCCC; CCCCCCCCCC(=O)OCC(COP(=O)(O)O
    CCC(C)C)OC(=O)CCCCCCC; O=C(OC(COP(O)(=O)
    OCCC(C)C)COC(=O)CCCCCCCCC)CCCCCCC    		 (2R)-3-{[(S)-hydroxy(3-methylbutoxy)phosphoryl]oxy}-2-(octanoyloxy)propyl decanoate
    41235 WSG
    ZINC000037501556    		 1 C12 H12 F N3 O InChI=1S/C12H12FN3O/c1-2-
    16-8-11(7-14-16)15-12(17)
    9-3-5-10(13)6-4-9/h3-8H,2
    H2,1H3,(H,15,17);
    OBDJLTJVFBLJIR-UHFFFAOYSA-N    		 CCn1cc(NC(=O)c2ccc(F)cc2)cn1; n2(CC)ncc(
    NC(=O)c1ccc(cc1)F)c2; CCn1cc(cn1)NC(=O)c
    2ccc(cc2)F    		 N-(1-ethyl-1H-pyrazol-4-yl)-4-fluorobenzamide
    41236 WSH
    CHEMBL1738926
    ZINC000034195842    		 6 C25 H21 N5 O2 InChI=1S/C25H21N5O2/c1-17
    -28-29-24-23(27-25(31)32-
    16-18-10-4-2-5-11-18)26-2
    2(19-12-6-3-7-13-19)20-14
    -8-9-15-21(20)30(17)24/h2
    -15,23H,16H2,1H3,(H,27,31
    )/t23-/m0/s1;
    TUWDLUFFAHHNEF-QHCPKHFHSA-N    		 Cc1nnc2n1-c3ccccc3C(=NC2NC(=O)OCc4ccccc4
    )c5ccccc5; Cc1nnc2[CH](NC(=O)OCc3ccccc3)
    N=C(c4ccccc4)c5ccccc5n12; Cc1nnc2[C@H](N
    C(=O)OCc3ccccc3)N=C(c4ccccc4)c5ccccc5n12
    ; Cc1nnc2n1-c3ccccc3C(=N[C@H]2NC(=O)OCc4
    ccccc4)c5ccccc5; O=C(OCc1ccccc1)NC4N=C(c
    2ccccc2n3c4nnc3C)c5ccccc5    		 BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A][1,4]BENZODIAZEPIN-4-YL]CARBAMATE
    41237 WSI 1 C20 H15 Cl N2 O5 S InChI=1S/C20H15ClN2O5S/c2
    1-14-8-10-15(11-9-14)22-1
    9(24)13-4-3-5-16(12-13)29
    (27,28)23-18-7-2-1-6-17(1
    8)20(25)26/h1-12,23H,(H,2
    2,24)(H,25,26);
    VFTDTUYAXCTQQQ-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)O)NS(=O)(=O)c2cccc(c2)C(
    =O)Nc3ccc(cc3)Cl; OC(=O)c1ccccc1N[S](=O)
    (=O)c2cccc(c2)C(=O)Nc3ccc(Cl)cc3    		 2-[[3-[(4-chlorophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid
    41238 WSJ
    CHEMBL1525092
    ZINC000000340466    		 1 C12 H15 N3 O3 S InChI=1S/C12H15N3O3S/c1-9
    -11(13-19(3,17)18)12(16)1
    5(14(9)2)10-7-5-4-6-8-10/
    h4-8,13H,1-3H3;
    BDOBGHXBYQIIGP-UHFFFAOYSA-N    		 CC1=C(C(=O)N(N1C)c2ccccc2)NS(=O)(=O)C; N
    1(C(C)=C(NS(=O)(=O)C)C(N1c2ccccc2)=O)C;
    CN1N(C(=O)C(=C1C)N[S](C)(=O)=O)c2ccccc2    		 N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methanesulfonamide
    41239 WSK
    CHEMBL411084
    DB01731
    ZINC000000626528    		 1 C17 H18 Br2 N2 O InChI=1S/C17H18Br2N2O/c1-
    20(2)9-13(22)10-21-16-5-3
    -11(18)7-14(16)15-8-12(19
    )4-6-17(15)21/h3-8,13,22H
    ,9-10H2,1-2H3/t13-/m0/s1;
    XUBJEDZHBUPBKL-ZDUSSCGKSA-N    		 CN(C)CC(Cn1c2ccc(cc2c3c1ccc(c3)Br)Br)O;
    CN(C)C[CH](O)Cn1c2ccc(Br)cc2c3cc(Br)ccc1
    3; CN(C)C[C@H](O)Cn1c2ccc(Br)cc2c3cc(Br)
    ccc13; CN(C)C[C@@H](Cn1c2ccc(cc2c3c1ccc(
    c3)Br)Br)O; Brc3cc2c1cc(Br)ccc1n(c2cc3)C
    C(O)CN(C)C    		 (2S)-1-(3,6-DIBROMO-9H-CARBAZOL-9-YL)-3-(DIMETHYLAMINO)PROPAN-2-OL;
    (S)-WISKOSTATIN
    41240 WSL 1 C15 H14 Cl F N6 O2 InChI=1S/C15H14ClFN6O2/c1
    6-10-5-13(17)15(19-6-10)2
    5-12-3-1-9(2-4-12)14-20-2
    2-23(21-14)7-11(18)8-24/h
    1-6,11,24H,7-8,18H2/t11-/
    m0/s1;
    VPYZGXYQYYTKOV-NSHDSACASA-N    		 N[C@H](CO)Cn1nnc(n1)c2ccc(Oc3ncc(Cl)cc3F
    )cc2; c1cc(ccc1c2nnn(n2)CC(CO)N)Oc3c(cc(
    cn3)Cl)F; N[CH](CO)Cn1nnc(n1)c2ccc(Oc3nc
    c(Cl)cc3F)cc2; c1cc(ccc1c2nnn(n2)C[C@@H]
    (CO)N)Oc3c(cc(cn3)Cl)F    		 (2S)-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol
    41241 WSM
    ZINC000011568785    		 1 C11 H14 N2 O2 InChI=1S/C11H14N2O2/c12-6
    -3-7-13-9-4-1-2-5-10(9)15
    -8-11(13)14/h1-2,4-5H,3,6
    -8,12H2;
    HKOUXYKBIBMSMY-UHFFFAOYSA-N    		 c1ccc2c(c1)N(C(=O)CO2)CCCN; NCCCN1C(=O)C
    Oc2ccccc12; NCCCN2c1c(cccc1)OCC2=O    		 4-(3-aminopropyl)-2H-1,4-benzoxazin-3(4H)-one
    41242 WSN 20 C26 H28 F2 N4 O4 InChI=1S/C26H28F2N4O4/c27
    -18-6-3-16(21(28)12-18)15
    -36-20-7-4-17(5-8-20)26(9
    -10-26)25(35)32-11-1-2-22
    (32)24(34)31-19(14-29)13-
    23(30)33/h3-8,12,14,19,22
    ,29H,1-2,9-11,13,15H2,(H2
    ,30,33)(H,31,34)/b29-14-/
    t19-,22-/m0/s1;
    UTRUAJSKSGNHPD-DIJIZMSBSA-N    		 O=C(NC(C=N)CC(N)=O)C1CCCN1C(=O)C1(CC1)c1
    ccc(OCc2ccc(F)cc2F)cc1; c1cc(ccc1C2(CC2)
    C(=O)N3CCCC3C(=O)NC(CC(=O)N)C=N)OCc4ccc(
    cc4F)F; NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1
    C(=O)C2(CC2)c3ccc(OCc4ccc(F)cc4F)cc3)C=N
    ; [H]/N=C\[C@H](CC(=O)N)NC(=O)[C@@H]1CCC
    N1C(=O)C2(CC2)c3ccc(cc3)OCc4ccc(cc4F)F;
    NC(=O)C[CH](NC(=O)[CH]1CCCN1C(=O)C2(CC2)
    c3ccc(OCc4ccc(F)cc4F)cc3)C=N    		 N-[(2R)-4-amino-1-imino-4-oxobutan-2-yl]-1-(1-{4-[(2,4-difluorophenyl)methoxy]phenyl}cyclopropane-1-carbonyl)-L-prolinamide
    41243 WSO 2 C27 H36 N4 O3 InChI=1S/C27H36N4O3/c1-9-
    10-18(3)34-23-14-12-20(27
    (5,6)7)16-21(23)28-26(32)
    25-19(4)31(30-29-25)22-15
    -17(2)11-13-24(22)33-8/h1
    1-16,18H,9-10H2,1-8H3,(H,
    28,32)/t18-/m0/s1;
    UOXKTTLWMUQDFC-SFHVURJKSA-N    		 CCC[CH](C)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc
    (C)ccc3OC)C(C)(C)C; CC(C)(C)c1cc(NC(=O)c
    2nnn(c3cc(C)ccc3OC)c2C)c(OC(C)CCC)cc1; C
    CC[C@H](C)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc
    (ccc3OC)C)C)C(C)(C)C; CCC[C@H](C)Oc1ccc(
    cc1NC(=O)c2nnn(c2C)c3cc(C)ccc3OC)C(C)(C)
    C; CCCC(C)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc
    (ccc3OC)C)C)C(C)(C)C    		 (1P)-N-(5-tert-butyl-2-{[(2S)-pentan-2-yl]oxy}phenyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
    41244 WSP 5 C13 H21 N O2 InChI=1S/C13H21NO2/c1-11-
    12(6-4-8-14-11)5-2-3-7-13
    (12)15-9-10-16-13/h2-10H2
    ,1H3/t12-/m0/s1;
    NFGZUBPFTHPCRY-LBPRGKRZSA-N    		 CC1=NCCCC12CCCCC23OCCO3; CC1=NCCC[C@@]12
    CCCCC23OCCO3; CC1=NCCC[C]12CCCCC23OCCO3    		 Spiroimine (-)-4 S;
    (6~{S})-7-methyl-1,4-dioxa-8-azadispiro[4.0.5^{6}.4^{5}]pentadec-7-ene;
    (S)-(-)-Spiroimine
    41245 WSQ 0 Mo8 O28 InChI=1S/8Mo.28O/q;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;4*
    +1;2*+2;
    SDHAQKDVRMJJGZ-UHFFFAOYSA-N    		 O=[Mo]12(=O)(=O)O[Mo]34(=O)(=O)[O+]1[Mo]
    567(=O)[O+]2[Mo]89(=O)(=O)[O+2]51[Mo]2(=
    O)(=O)(O8)O[Mo]5(=O)(=O)(=O)[O+]2[Mo]11(
    =O)([O+2]36[Mo](=O)(=O)([O+]51)(O4)O7)O9
    ; O=[Mo]1234O[Mo]56(=O)(=O)O[Mo]78(=O)(=
    O)O[Mo](=O)(=O)(=O)([O+]1[Mo]9%10(=O)(=O
    )O[Mo]%11%12(=O)([O+]5[Mo]%13(=O)(=O)(=O
    )O[Mo](=O)(=O)(O9)([O+]%11%13)[O++]2%10%
    12)[O++]367)[O+]48    		 OCTAMOLYBDATE
    41246 WSR 16 C25 H41 F O5 S InChI=1S/C25H41FO5S/c1-16
    (4-6-18(27)15-26)21-8-9-2
    2-20-7-5-17-14-19(31-32(2
    8,29)30)10-12-24(17,2)23(
    20)11-13-25(21,22)3/h16-1
    7,19-23H,4-15H2,1-3H3,(H,
    28,29,30)/t16-,17-,19-,20
    +,21-,22+,23+,24+,25-/m1/
    s1;
    MVPISWRWXKQVBV-CIQXVCGBSA-N    		 C[CH](CCC(=O)CF)[CH]1CC[CH]2[CH]3CC[CH]4
    C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)
    =O; CC(CCC(=O)CF)C1CCC2C1(CCC3C2CCC4C3(C
    CC(C4)OS(=O)(=O)O)C)C; C[C@H](CCC(=O)CF)
    [C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC
    [C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O; C
    [C@H](CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(CC
    [C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS
    (=O)(=O)O)C)C; FCC(=O)CCC(C)C1CCC2C3CCC4
    CC(CCC4(C)C3CCC12C)OS(=O)(=O)O    		 (1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-1-[(2R)-6-fluoro-5-oxohexan-2-yl]-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-7-yl hydrogen sulfate (non-preferred name)
    41247 WSS
    ZINC000085546476    		 29 C44 H85 N O8 P InChI=1S/C44H84NO8P/c1-6-
    8-10-12-14-16-18-20-22-24
    -26-28-30-32-34-36-43(46)
    50-40-42(41-52-54(48,49)5
    1-39-38-45(3,4)5)53-44(47
    )37-35-33-31-29-27-25-23-
    21-19-17-15-13-11-9-7-2/h
    20-23,42H,6-19,24-41H2,1-
    5H3/p+1/b22-20+,23-21-/t4
    2-/m1/s1;
    SNKAWJBJQDLSFF-TWROKUQOSA-O    		 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC
    [N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC; C(
    OP(=O)(O)OCC[N+](C)(C)C)C(COC(=O)CCCCCCC
    [C@H]=CCCCCCCCC)OC(CCCCCCC[C@H]=CCCCCCCC
    C)=O; CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](C
    OP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=
    C\CCCCCCCC; CCCCCCCCC=CCCCCCCCC(=O)OC[CH
    ](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
    CCC=CCCCCCCCC; CCCCCCCC\C=C\CCCCCCCC(=O)
    OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O
    )CCCCCCC\C=C/CCCCCCCC    		 tri(methyl)-[2-[[(2~{R})-2-[(~{Z})-octadec-9-enoyl]oxy-3-[(~{E})-1-oxidanylideneoctadec-9-enoxy]propoxy]-oxidanyl-phosphoryl]oxyethyl]azanium
    41248 WST
    DB08737
    ZINC000014972418    		 2 C18 H18 O3 InChI=1S/C18H18O3/c19-12-
    9-7-11(8-10-12)18-14-4-1-
    3-13(14)17-15(20)5-2-6-16
    (17)21-18/h2,5-10,13-14,1
    8-20H,1,3-4H2/t13-,14+,18
    +/m1/s1;
    FSYFYSFYUHBIHE-GLJUWKHASA-N    		 Oc1ccc(cc1)C4Oc2c(c(O)ccc2)C3CCCC34; c1c
    c(c2c(c1)O[C@H]([C@@H]3[C@H]2CCC3)c4ccc(
    cc4)O)O; Oc1ccc(cc1)[C@@H]2Oc3cccc(O)c3[
    C@@H]4CCC[C@H]24; Oc1ccc(cc1)[CH]2Oc3ccc
    c(O)c3[CH]4CCC[CH]24; c1cc(c2c(c1)OC(C3C
    2CCC3)c4ccc(cc4)O)O    		 (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-9-OL
    41249 WSW 2 C25 H30 N4 O6 S InChI=1S/C25H30N4O6S/c1-3
    6(34,35)20-10-18(21-6-3-7
    -27-28-21)9-19(11-20)26-1
    2-16-4-2-5-17(8-16)13-29-
    14-23(31)25(33)24(32)22(2
    9)15-30/h2-11,22-26,30-33
    H,12-15H2,1H3/t22-,23+,24
    -,25-/m1/s1;
    ITFAXCBRKSPWOG-ZFFYZDHPSA-N    		 CS(=O)(=O)c1cc(cc(c1)NCc2cccc(c2)CN3CC(C
    (C(C3CO)O)O)O)c4cccnn4; CS(=O)(=O)c1cc(c
    c(c1)NCc2cccc(c2)CN3C[C@@H]([C@H]([C@@H]
    ([C@H]3CO)O)O)O)c4cccnn4; C[S](=O)(=O)c1
    cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O
    )[C@H]3CO)c2)cc(c1)c4cccnn4; CS(=O)(=O)c
    1cc(cc(c1)NCc1cc(CN2CC(O)C(O)C(O)C2CO)cc
    c1)c1cccnn1; C[S](=O)(=O)c1cc(NCc2cccc(C
    N3C[CH](O)[CH](O)[CH](O)[CH]3CO)c2)cc(c1
    )c4cccnn4    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[3-({[(5M)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol
    41250 WSX 4 C28 H38 N4 O4 InChI=1S/C28H38N4O4/c1-9-
    11-20(10-2)36-24-14-12-19
    (28(4,5)6)16-22(24)29-27(
    33)26-18(3)32(31-30-26)23
    -17-21(34-7)13-15-25(23)3
    5-8/h12-17,20H,9-11H2,1-8
    H3,(H,29,33)/t20-/m0/s1;
    HPFQSDGKIYUBEE-FQEVSTJZSA-N    		 CC(C)(C)c1cc(NC(=O)c2nnn(c3cc(ccc3OC)OC)
    c2C)c(OC(CC)CCC)cc1; CCC[CH](CC)Oc1ccc(c
    c1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(C)(C)
    C; CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn2
    )c3cc(ccc3OC)OC)C)C(C)(C)C; CCC[C@H](CC)
    Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC
    )C(C)(C)C; CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n
    (nn2)c3cc(ccc3OC)OC)C)C(C)(C)C    		 (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
    41251 WSY
    ZINC000000818919    		 1 C7 H11 N3 O2 InChI=1S/C7H11N3O2/c1-5-8
    -6(2)10(9-5)4-3-7(11)12/h
    3-4H2,1-2H3,(H,11,12);
    ZEQPXXPPGJVSJN-UHFFFAOYSA-N    		 n1(CCC(=O)O)c(C)nc(n1)C; Cc1nn(CCC(O)=O)
    c(C)n1; Cc1nc(n(n1)CCC(=O)O)C    		 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid
    41252 WT0 2 C21 H27 Br N2 O6 S InChI=1S/C21H27BrN2O6S/c1
    -31(29,30)17-7-15(22)6-16
    (8-17)23-9-13-3-2-4-14(5-
    13)10-24-11-19(26)21(28)2
    0(27)18(24)12-25/h2-8,18-
    21,23,25-28H,9-12H2,1H3/t
    18-,19+,20-,21-/m1/s1;
    MEVZWRPYGMTMRS-PLACYPQZSA-N    		 CS(=O)(=O)c1cc(cc(Br)c1)NCc1cc(CN2CC(O)C
    (O)C(O)C2CO)ccc1; CS(=O)(=O)c1cc(cc(c1)B
    r)NCc2cccc(c2)CN3CC(C(C(C3CO)O)O)O; C[S]
    (=O)(=O)c1cc(Br)cc(NCc2cccc(CN3C[C@H](O)
    [C@@H](O)[C@H](O)[C@H]3CO)c2)c1; CS(=O)(
    =O)c1cc(cc(c1)Br)NCc2cccc(c2)CN3C[C@@H](
    [C@H]([C@@H]([C@H]3CO)O)O)O; C[S](=O)(=O
    )c1cc(Br)cc(NCc2cccc(CN3C[CH](O)[CH](O)[
    CH](O)[CH]3CO)c2)c1    		 (2R,3R,4R,5S)-1-[(3-{[3-bromo-5-(methanesulfonyl)anilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
    41253 WT1 2 C29 H40 N4 O5 InChI=1S/C29H40N4O5/c1-10
    -12-20(11-2)38-23-14-13-1
    9(29(4,5)6)15-21(23)30-28
    (34)27-18(3)33(32-31-27)2
    2-16-25(36-8)26(37-9)17-2
    4(22)35-7/h13-17,20H,10-1
    2H2,1-9H3,(H,30,34)/t20-/
    m0/s1;
    YFTNXUROGXJXND-FQEVSTJZSA-N    		 CC(C)(C)c1cc(NC(=O)c2nnn(c3cc(OC)c(cc3OC
    )OC)c2C)c(OC(CC)CCC)cc1; CCC[C@H](CC)Oc1
    ccc(cc1NC(=O)c2c(n(nn2)c3cc(c(cc3OC)OC)O
    C)C)C(C)(C)C; CCC[C@H](CC)Oc1ccc(cc1NC(=
    O)c2nnn(c2C)c3cc(OC)c(OC)cc3OC)C(C)(C)C;
    CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(
    c(cc3OC)OC)OC)C)C(C)(C)C; CCC[CH](CC)Oc1
    ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)c(OC)cc3O
    C)C(C)(C)C    		 (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-5-methyl-1-(2,4,5-trimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide
    41254 WT2
    ZINC000263620614    		 2 C7 H13 N3 O3 InChI=1S/C7H13N3O3/c8-5(7
    (12)13)2-1-3-10-6(9)4-11/
    h4-5H,1-3,8H2,(H2,9,10)(H
    ,12,13)/t5-/m0/s1;
    JPSGSOHVMKIFBG-YFKPBYRVSA-N    		 N[CH](CCCNC(=N)C=O)C(O)=O; N[C@@H](CCCNC
    (=N)C=O)C(O)=O; O=C(O)C(N)CCCNC(=[N@H])C
    =O; C(C[C@@H](C(=O)O)N)CNC(=N)C=O; C(CC(
    C(=O)O)N)CNC(=N)C=O    		 (S)-2-AMINO-5-(2-OXOACETIMIDAMIDO)PENTANOIC ACID
    41255 WT3 1 C20 H20 F N5 O3 S InChI=1S/C20H20FN5O3S/c1-
    29-18-10-13(6-7-17(18)21)
    16-12-23-20-25-14-4-2-5-1
    5(11-14)30(27,28)24-9-3-8
    -22-19(16)26-20/h2,4-7,10
    -12,24H,3,8-9H2,1H3,(H2,2
    2,23,25,26);
    QPDPAWXTOAVKLC-UHFFFAOYSA-N    		 COc1cc(ccc1F)c2cnc3nc2NCCCNS(=O)(=O)c4cc
    cc(c4)N3; COc1cc(ccc1F)c2cnc3Nc4cccc(c4)
    [S](=O)(=O)NCCCNc2n3    		 6-(4-fluoranyl-3-methoxy-phenyl)-13$l^{6}-thia-2,4,8,12,19-pentazatricyclo[12.3.1.1^{3,7}]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
    41256 WT4
    ZINC000098209591    		 1 C14 H25 N3 O6 S2 InChI=1S/C14H25N3O6S2/c1-
    25-7-10(14(22)23)17-12(19
    )9(5-6-24)16-11(18)4-2-3-
    8(15)13(20)21/h8-10,24H,2
    -7,15H2,1H3,(H,16,18)(H,1
    7,19)(H,20,21)(H,22,23)/t
    8-,9-,10+/m0/s1;
    QPRNCXQXRPJRSM-LPEHRKFASA-N    		 CSC[C@H](C(=O)O)NC(=O)[C@H](CCS)NC(=O)CC
    C[C@@H](C(=O)O)N; O=C(NC(C(=O)O)CSC)C(NC
    (=O)CCCC(C(=O)O)N)CCS; CSC[CH](NC(=O)[CH
    ](CCS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O; CSC
    C(C(=O)O)NC(=O)C(CCS)NC(=O)CCCC(C(=O)O)N
    ; CSC[C@@H](NC(=O)[C@H](CCS)NC(=O)CCC[C@
    H](N)C(O)=O)C(O)=O    		 N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-methyl-D-cysteine
    41257 WT5 3 C24 H30 N4 O4 InChI=1S/C24H30N4O4/c1-15
    -8-16(20-6-3-7-25-20)10-1
    9(9-15)26-11-17-4-2-5-18(
    27-17)12-28-13-22(30)24(3
    2)23(31)21(28)14-29/h2-10
    ,21-26,29-32H,11-14H2,1H3
    /t21-,22+,23-,24-/m1/s1;
    FVGKDBDETCVPLQ-UEQSERJNSA-N    		 Cc1cc(cc(c1)NCc2cccc(n2)CN3C[C@@H]([C@H]
    ([C@@H]([C@H]3CO)O)O)O)c4ccc[nH]4; Cc1cc
    (NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[
    C@H]3CO)n2)cc(c1)c4[nH]ccc4; Cc1cc(cc(c1
    )NCc2cccc(n2)CN3CC(C(C(C3CO)O)O)O)c4ccc[
    nH]4; Cc1cc(NCc2cccc(CN3C[CH](O)[CH](O)[
    CH](O)[CH]3CO)n2)cc(c1)c4[nH]ccc4; Cc1cc
    (cc(c1)c1ccc[NH]1)NCc1nc(CN2CC(O)C(O)C(O
    )C2CO)ccc1    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[6-({[(5M)-3-methyl-5-(1H-pyrrol-2-yl)phenyl]amino}methyl)pyridin-2-yl]methyl}piperidine-3,4,5-triol
    41258 WT7 3 C14 H22 N5 O7 P InChI=1S/C14H22N5O7P/c1-2
    -3-4-24-27(22,23)25-5-8-1
    0(20)11(21)14(26-8)19-7-1
    8-9-12(15)16-6-17-13(9)19
    /h6-8,10-11,14,20-21H,2-5
    H2,1H3,(H,22,23)(H2,15,16
    ,17)/t8-,10-,11-,14-/m1/s
    1;
    VOMQEXIAZJZJAB-IDTAVKCVSA-N    		 CCCCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1
    O)n2cnc3c(N)ncnc23; C1(C(C(C(O1)n3cnc2c(
    N)ncnc23)O)O)COP(OCCCC)(=O)O; CCCCOP(=O)
    (O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3
    c2ncnc3N)O)O; CCCCOP(=O)(O)OCC1C(C(C(O1)
    n2cnc3c2ncnc3N)O)O; CCCCO[P](O)(=O)OC[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn
    c23    		 5'-O-[(S)-butoxy(hydroxy)phosphoryl]adenosine
    41259 WTA 13 C12 H18 N5 O7 P InChI=1S/C12H18N5O7P/c1-2
    -22-25(20,21)23-3-6-8(18)
    9(19)12(24-6)17-5-16-7-10
    (13)14-4-15-11(7)17/h4-6,
    8-9,12,18-19H,2-3H2,1H3,(
    H,20,21)(H2,13,14,15)/t6-
    ,8-,9-,12-/m1/s1;
    MXYRBUKSSSUFQO-WOUKDFQISA-N    		 CCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O
    )O; CCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH
    ]1O)n2cnc3c(N)ncnc23; CCO[P](O)(=O)OC[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn
    c23; CCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@
    @H](O1)n2cnc3c2ncnc3N)O)O; C1(C(C(O)C(CO
    P(O)(=O)OCC)O1)O)n2c3c(nc2)c(N)ncn3    		 5'-O-[(S)-ethoxy(hydroxy)phosphoryl]adenosine
    41260 WTC
    CHEMBL572934
    ZINC000044713071    		 2 C17 H18 N4 O InChI=1S/C17H18N4O/c22-17
    -14-11-18-21(13-8-4-5-9-1
    3)16(14)19-15(20-17)10-12
    -6-2-1-3-7-12/h1-3,6-7,11
    ,13H,4-5,8-10H2,(H,19,20,
    22);
    FVOYQCUKGQGDKH-UHFFFAOYSA-N    		 O=C1NC(=Nc2n(ncc12)C3CCCC3)Cc4ccccc4; c1
    ccc(cc1)CC2=Nc3c(cnn3C4CCCC4)C(=O)N2; O=
    C1NC(=Nc2c1cnn2C3CCCC3)Cc4ccccc4    		 6-benzyl-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    41261 WTD 2 C20 H17 F2 N3 O5 InChI=1S/C20H17F2N3O5/c1-
    30-14-9-10(5-6-13(14)26)7
    -8-23-19(28)16-17(27)20(2
    9)25-18(24-16)15-11(21)3-
    2-4-12(15)22/h2-6,9,26-27
    H,7-8H2,1H3,(H,23,28)(H,2
    4,25,29);
    YORHGKVJYLNOPJ-UHFFFAOYSA-N    		 COc3cc(CCNC(C2=C(C(=O)N=C(c1c(cccc1F)F)N
    2)O)=O)ccc3O; COc1cc(ccc1O)CCNC(=O)C2=C(
    C(=O)N=C(N2)c3c(cccc3F)F)O; COc1cc(CCNC(
    =O)C2=C(O)C(=O)N=C(N2)c3c(F)cccc3F)ccc1O    		 2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
    41262 WTE 2 C34 H42 F N3 O7 InChI=1S/C34H42FN3O7/c1-2
    2(2)17-29(31(39)36-27(20-
    28-9-6-15-43-28)19-25-14-
    16-44-33(25)41)37-32(40)3
    0(18-23-10-12-26(35)13-11
    -23)38-34(42)45-21-24-7-4
    -3-5-8-24/h3-5,7-8,10-13,
    19,22,27-30H,6,9,14-18,20
    -21H2,1-2H3,(H,36,39)(H,3
    7,40)(H,38,42)/b25-19-/t2
    7-,28+,29+,30+/m1/s1;
    MSFOIQNYTTYSCY-JIXKKDCZSA-N    		 CC(C)CC(C(=O)NC(CC1CCCO1)C=C2CCOC2=O)NC(
    =O)C(Cc3ccc(cc3)F)NC(=O)OCc4ccccc4; CC(C
    )C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCO1)/C=C
    \2/CCOC2=O)NC(=O)[C@H](Cc3ccc(cc3)F)NC(=
    O)OCc4ccccc4; CC(C)C[CH](NC(=O)[CH](Cc1c
    cc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C[C
    H]3CCCO3)C=C4CCOC4=O; CC(C)C[C@H](NC(=O)
    [C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O
    )N[C@@H](C[C@@H]3CCCO3)/C=C4/CCOC4=O; Fc
    1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(
    C)C)C(=O)NC(CC1CCCO1)\C=C1\CCOC1=O    		 N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide;
    GSK4365096A
    41263 WTF
    CHEMBL4641320    		 8 C21 H22 F N3 O3 S2 InChI=1S/C21H22FN3O3S2/c1
    -3-30(27,28)19-7-5-4-6-16
    (19)20(26)25-11-10-24(13-
    14(25)2)21-23-17-9-8-15(2
    2)12-18(17)29-21/h4-9,12,
    14H,3,10-11,13H2,1-2H3/t1
    4-/m0/s1;
    UKQOLPNYRVPCBM-AWEZNQCLSA-N    		 CC[S](=O)(=O)c1ccccc1C(=O)N2CCN(C[C@@H]2
    C)c3sc4cc(F)ccc4n3; CCS(=O)(=O)c1ccccc1C
    (=O)N2CCN(CC2C)c3nc4ccc(cc4s3)F; CCS(=O)
    (=O)c4c(C(=O)N1C(CN(CC1)c2nc3c(s2)cc(cc3
    )F)C)cccc4; CC[S](=O)(=O)c1ccccc1C(=O)N2
    CCN(C[CH]2C)c3sc4cc(F)ccc4n3; CCS(=O)(=O
    )c1ccccc1C(=O)N2CCN(C[C@@H]2C)c3nc4ccc(c
    c4s3)F    		 [2-(ethylsulfonyl)phenyl][(2S)-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-1-yl]methanone
    41264 WTG 1 C20 H18 F N3 O5 InChI=1S/C20H18FN3O5/c1-2
    9-15-10-11(6-7-14(15)25)8
    -9-22-19(27)16-17(26)20(2
    8)24-18(23-16)12-4-2-3-5-
    13(12)21/h2-7,10,25-26H,8
    -9H2,1H3,(H,22,27)(H,23,2
    4,28);
    HSBCFDIQFPZSGO-UHFFFAOYSA-N    		 COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)N=C(N2)c3
    ccccc3F)O; COc1cc(CCNC(=O)C2=C(O)C(=O)N=
    C(N2)c3ccccc3F)ccc1O; c3c(c(OC)cc(CCNC(=
    O)C2=C(O)C(=O)N=C(c1c(cccc1)F)N2)c3)O    		 2-(2-fluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
    41265 WTI
    CHEMBL602931
    ZINC000045386294    		 1 C18 H15 N3 O3 S InChI=1S/C18H15N3O3S/c19-
    17-13(10-1-3-11(4-2-10)18
    (20)22)7-12(8-21-17)16-15
    -14(9-25-16)23-5-6-24-15/
    h1-4,7-9H,5-6H2,(H2,19,21
    )(H2,20,22);
    AWUXFIAHZKNRJF-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(cnc2N)c3c4c(cs3)OCCO4)C(=O
    )N; NC(=O)c1ccc(cc1)c2cc(cnc2N)c3scc4OCC
    Oc34; O=C(N)c1ccc(cc1)c4cc(c2scc3OCCOc23
    )cnc4N    		 4-[2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)PYRIDIN-3-YL]BENZAMIDE
    41266 WTJ
    CHEMBL598973
    ZINC000045365283    		 1 C16 H20 N4 O3 S InChI=1S/C16H20N4O3S/c1-2
    0(2)4-3-18-16(21)11-7-10(
    8-19-15(11)17)14-13-12(9-
    24-14)22-5-6-23-13/h7-9H,
    3-6H2,1-2H3,(H2,17,19)(H,
    18,21);
    XGNFTBBPLXKQQH-UHFFFAOYSA-N    		 CN(C)CCNC(=O)c1cc(cnc1N)c2c3c(cs2)OCCO3;
    CN(C)CCNC(=O)c1cc(cnc1N)c2scc3OCCOc23;
    O=C(NCCN(C)C)c3cc(c1scc2OCCOc12)cnc3N    		 2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)-N-[2-(DIMETHYLAMINO)ETHYL]PYRIDINE-3-CARBOXAMIDE
    41267 WTM 1 C19 H17 F N4 O4 InChI=1S/C19H17FN4O4/c1-2
    8-14-10-11(6-8-21-14)7-9-
    22-18(26)15-16(25)19(27)2
    4-17(23-15)12-4-2-3-5-13(
    12)20/h2-6,8,10,25H,7,9H2
    ,1H3,(H,22,26)(H,23,24,27
    );
    UVUDZFBAAXHOBN-UHFFFAOYSA-N    		 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3cccc
    c3F)ccn1; C=1(NC(=O)C(=C(N=1)C(=O)NCCc2c
    c(OC)ncc2)O)c3ccccc3F; COc1cc(ccn1)CCNC(
    =O)C2=C(C(=O)NC(=N2)c3ccccc3F)O    		 2-(2-fluorophenyl)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-1,6-dihydropyrimidine-4-carboxamide
    41268 WTN
    CHEMBL5219789    		 1 C20 H25 N5 O4 S InChI=1S/C20H25N5O4S/c1-2
    1-14-10-25-19(29-11-14)17
    (9-22-25)30(27,28)24-20(2
    6)23-18-15-6-2-4-12(15)8-
    13-5-3-7-16(13)18/h8-9,14
    ,21H,2-7,10-11H2,1H3,(H2,
    23,24,26)/t14-/m0/s1;
    NDRARVKETDZHBS-AWEZNQCLSA-N    		 CNC1Cn2c(c(cn2)S(=O)(=O)NC(=O)Nc3c4c(cc5
    c3CCC5)CCC4)OC1; CN[CH]1COc2n(C1)ncc2[S]
    (=O)(=O)NC(=O)Nc3c4CCCc4cc5CCCc35; O=C(N
    c1c2CCCc2cc2CCCc21)NS(=O)(=O)c1cnn2CC(CO
    c12)NC; CN[C@@H]1COc2n(C1)ncc2[S](=O)(=O
    )NC(=O)Nc3c4CCCc4cc5CCCc35; CN[C@H]1Cn2c
    (c(cn2)S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)C
    CC4)OC1    		 (6S,8R)-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
    41269 WTP
    CHEMBL3426891
    ZINC000223794853    		 2 C20 H27 Cl N6 O InChI=1S/C20H27ClN6O/c1-2
    6-8-10-27(11-9-26)16-6-4-
    15(5-7-16)24-20-23-14-18(
    21)19(25-20)22-13-17-3-2-
    12-28-17/h4-7,14,17H,2-3,
    8-13H2,1H3,(H2,22,23,24,2
    5)/t17-/m1/s1;
    MMJSYUQCKWEFRW-QGZVFWFLSA-N    		 CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)NCC4CCC
    O4)Cl; CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(NC[C
    @H]4CCCO4)n3)cc2; c1(nc(ncc1Cl)Nc3ccc(N2
    CCN(C)CC2)cc3)NCC4OCCC4; CN1CCN(CC1)c2cc
    c(cc2)Nc3ncc(c(n3)NC[C@H]4CCCO4)Cl; CN1C
    CN(CC1)c2ccc(Nc3ncc(Cl)c(NC[CH]4CCCO4)n3
    )cc2    		 5-chloro-N~2~-[4-(4-methylpiperazin-1-yl)phenyl]-N~4~-{[(2R)-oxolan-2-yl]methyl}pyrimidine-2,4-diamine
    41270 WTQ 3 C5 H5 N O2 InChI=1S/C5H5NO2/c7-4-2-1
    -3-5(8)6-4/h1-3H,(H2,6,7,
    8);
    WLFXSECCHULRRO-UHFFFAOYSA-N    		 Oc1cccc(O)n1; c1cc(nc(c1)O)O pyridine-2,6-diol
    41271 WTS
    CHEMBL27768
    ZINC000004096162    		 1 C28 H40 O8 InChI=1S/C28H40O8/c1-7-9-
    20(30)35-24-16(4)27(34)18
    (22-25(5,6)28(22,24)36-21
    (31)10-8-2)12-17(14-29)13
    -26(33)19(27)11-15(3)23(2
    6)32/h11-12,16,18-19,22,2
    4,29,33-34H,7-10,13-14H2,
    1-6H3/t16-,18+,19-,22-,24
    -,26-,27-,28-/m1/s1;
    BQJRUJTZSGYBEZ-YVQNUNKESA-N    		 CCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O
    )CO)C4C1(C4(C)C)OC(=O)CCC)O)C; CCCC(=O)O
    [C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@
    H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)O
    C(=O)CCC)O)C; CCCC(=O)O[C@@H]1[C@@H](C)[
    C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)[C@H]2C=
    C(C)C3=O)[C@@H]4C(C)(C)[C@]14OC(=O)CCC;
    CC4=CC1C(CC(CO)=CC2C1(O)C(C(C3(C2C3(C)C)
    OC(=O)CCC)OC(CCC)=O)C)(C4=O)O; CCCC(=O)O
    [CH]1[CH](C)[C]2(O)[CH](C=C(CO)C[C]3(O)[
    CH]2C=C(C)C3=O)[CH]4C(C)(C)[C]14OC(=O)CC
    C    		 Phorbol 12,13-dibutyrate;
    (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate
    41272 WTT 2 C30 H28 F3 N3 O4 InChI=1S/C30H28F3N3O4/c31
    -30(32,33)40-25-12-3-20(4
    -13-25)16-34-29(39)26-18-
    36-17-24(11-14-27(36)35-2
    6)23-9-7-22(8-10-23)21-5-
    1-19(2-6-21)15-28(37)38/h
    3-4,7-14,17-19,21H,1-2,5-
    6,15-16H2,(H,34,39)(H,37,
    38)/t19-,21-;
    KFGSQOIWOCDWAS-XUTJKUGGSA-N    		 c1cc(ccc1CNC(=O)c2cn3cc(ccc3n2)c4ccc(cc4
    )C5CCC(CC5)CC(=O)O)OC(F)(F)F; OC(=O)C[C@
    H]1CC[C@@H](CC1)c2ccc(cc2)c3ccc4nc(cn4c3
    )C(=O)NCc5ccc(OC(F)(F)F)cc5; O=C(O)CC1CC
    C(CC1)c1ccc(cc1)c1ccc2nc(cn2c1)C(=O)NCc1
    ccc(OC(F)(F)F)cc1; OC(=O)C[CH]1CC[CH](CC
    1)c2ccc(cc2)c3ccc4nc(cn4c3)C(=O)NCc5ccc(
    OC(F)(F)F)cc5    		 [(1S,4r)-4-{4-[(4S)-2-({[4-(trifluoromethoxy)phenyl]methyl}carbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl}cyclohexyl]acetic acid
    41273 WTV 2 C34 H44 F N3 O7 InChI=1S/C34H44FN3O7/c1-2
    2(2)17-29(31(39)36-27(20-
    28-9-6-15-43-28)19-25-14-
    16-44-33(25)41)37-32(40)3
    0(18-23-10-12-26(35)13-11
    -23)38-34(42)45-21-24-7-4
    -3-5-8-24/h3-5,7-8,10-13,
    22,25,27-30H,6,9,14-21H2,
    1-2H3,(H,36,39)(H,37,40)(
    H,38,42)/t25-,27+,28+,29-
    ,30-/m0/s1;
    KTLVPXDSLURVFT-PAVWDGINSA-N    		 CC(C)C[C@@H](C(=O)N[C@H](C[C@@H]1CCOC1=O
    )C[C@H]2CCCO2)NC(=O)[C@H](Cc3ccc(cc3)F)N
    C(=O)OCc4ccccc4; Fc1ccc(cc1)CC(NC(=O)OCc
    1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCO1)
    CC1CCOC1=O; CC(C)C[CH](NC(=O)[CH](Cc1ccc
    (F)cc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C[CH]
    3CCCO3)C[CH]4CCOC4=O; CC(C)C[C@H](NC(=O)
    [C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O
    )N[C@@H](C[C@H]3CCCO3)C[C@@H]4CCOC4=O; C
    C(C)CC(C(=O)NC(CC1CCOC1=O)CC2CCCO2)NC(=O
    )C(Cc3ccc(cc3)F)NC(=O)OCc4ccccc4    		 N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2R)-oxolan-2-yl]-3-[(3R)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide
    41274 WTZ
    ZINC000001731112    		 1 C5 H10 O4 InChI=1S/C5H10O4/c1-3(6)5
    (2,9)4(7)8/h3,6,9H,1-2H3,
    (H,7,8)/t3-,5-/m1/s1;
    AOWPAWLEXIYETE-NQXXGFSBSA-N    		 C[C@H]([C@](C)(C(=O)O)O)O; CC(C(C)(C(=O)
    O)O)O; O=C(O)C(O)(C)C(O)C; C[CH](O)[C](C
    )(O)C(O)=O; C[C@@H](O)[C@@](C)(O)C(O)=O    		 (2R,3R)-2,3-Dihydroxy-2-methylbutanoic acid
    41275 WU0
    CHEMBL66223    		 1 C20 H14 O4 InChI=1S/C20H14O4/c21-19(
    22)15-8-4-13(5-9-15)17-2-
    1-3-18(12-17)14-6-10-16(1
    1-7-14)20(23)24/h1-12H,(H
    ,21,22)(H,23,24);
    KFHMRRYUOBRPAA-UHFFFAOYSA-N    		 c1cc(cc(c1)c2ccc(cc2)C(=O)O)c3ccc(cc3)C(
    =O)O; OC(=O)c1ccc(cc1)c2cccc(c2)c3ccc(cc
    3)C(O)=O    		 4-[3-(4-carboxyphenyl)phenyl]benzoic acid;
    [1,1':3',1''-Terphenyl]-4,4''-dicarboxylic acid
    41276 WU1
    CHEMBL4853072    		 2 C27 H31 Cl N4 O2 InChI=1S/C27H31ClN4O2/c1-
    17-26(18(2)34-31-17)20-13
    -14-32-25(16-20)30-23(27(
    32)29-21-7-5-4-6-8-21)11-
    9-19-10-12-24(33-3)22(28)
    15-19/h10,12-16,21,29H,4-
    9,11H2,1-3H3;
    NZXSWCLCRDCHGN-UHFFFAOYSA-N    		 Cc1c(c(on1)C)c2ccn3c(c2)nc(c3NC4CCCCC4)C
    Cc5ccc(c(c5)Cl)OC; COc1ccc(CCc2nc3cc(ccn
    3c2NC4CCCCC4)c5c(C)onc5C)cc1Cl    		 2-[2-(3-chloranyl-4-methoxy-phenyl)ethyl]-~{N}-cyclohexyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-3-amine
    41277 WU2 2 C29 H40 N4 O4 InChI=1S/C29H40N4O4/c1-10
    -12-21(11-2)37-24-14-13-2
    0(29(5,6)7)16-22(24)30-28
    (34)27-19(4)33(32-31-27)2
    3-15-18(3)25(35-8)17-26(2
    3)36-9/h13-17,21H,10-12H2
    ,1-9H3,(H,30,34)/t21-/m0/
    s1;
    VDHSAAKREKQAEL-NRFANRHFSA-N    		 CCC[CH](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3c
    c(C)c(OC)cc3OC)C(C)(C)C; CCCC(CC)Oc1ccc(
    cc1NC(=O)c2c(n(nn2)c3cc(c(cc3OC)OC)C)C)C
    (C)(C)C; CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c
    (n(nn2)c3cc(c(cc3OC)OC)C)C)C(C)(C)C; CCC
    [C@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(
    C)c(OC)cc3OC)C(C)(C)C; CC(C)(C)c1cc(NC(=
    O)c2nnn(c3cc(C)c(cc3OC)OC)c2C)c(OC(CC)CC
    C)cc1    		 (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
    41278 WU4 1 C28 H37 N3 O InChI=1S/C28H37N3O/c1-17(
    2)11-12-19-9-6-10-20-21-1
    4-27-16-31-18(3)8-7-13-28
    (31,25(32)30-27)15-22(27)
    26(4,5)24(21)29-23(19)20/
    h6,9-11,18,22,29H,7-8,12-
    16H2,1-5H3,(H,30,32)/t18-
    ,22+,27+,28-/m0/s1;
    OMTRTWVJZBEAAJ-AEQSLLNGSA-N    		 CC1CCCC23N1CC4(Cc5c6cccc(c6[nH]c5C(C4C2)
    (C)C)CC=C(C)C)NC3=O; C[C@H]1CCC[C@@]23C[
    C@@H]4C(C)(C)c5[nH]c6c(CC=C(C)C)cccc6c5C
    [C@]4(CN12)NC3=O; N2C(=O)C51N(C(CCC1)C)C
    C24Cc6c3c(c(ccc3)C\C=C(/C)C)nc6C(C)(C)C4
    C5; C[C@H]1CCC[C@]23N1C[C@@]4(Cc5c6cccc(
    c6[nH]c5C([C@H]4C2)(C)C)CC=C(C)C)NC3=O;
    C[CH]1CCC[C]23C[CH]4C(C)(C)c5[nH]c6c(CC=
    C(C)C)cccc6c5C[C]4(CN12)NC3=O    		 (6aR,7aS,11S,13aS)-6,6,11-trimethyl-4-(3-methylbut-2-en-1-yl)-6,6a,7,8,9,10,11,14-octahydro-5H,13H-13a,7a-(epiminomethano)quinolizino[2,3-b]carbazol-16-one
    41279 WU5 10 C25 H41 F O2 InChI=1S/C25H41FO2/c1-16(
    4-6-19(28)15-26)21-8-9-22
    -20-7-5-17-14-18(27)10-12
    -24(17,2)23(20)11-13-25(2
    1,22)3/h16-18,20-23,27H,4
    -15H2,1-3H3/t16-,17-,18-,
    20+,21-,22+,23+,24+,25-/m
    1/s1;
    YECICDGDDQGLJC-QIAJLKNUSA-N    		 C[C@H](CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(C
    C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O
    )C)C; CC(CCC(=O)CF)C1CCC2C1(CCC3C2CCC4C3
    (CCC(C4)O)C)C; FCC(=O)CCC(C)C1CCC2C3CCC4
    CC(O)CCC4(C)C3CCC12C; C[CH](CCC(=O)CF)[C
    H]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[
    CH]3CC[C]12C; C[C@H](CCC(=O)CF)[C@H]1CC[
    C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)
    [C@H]3CC[C@]12C    		 (5R)-1-fluoro-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]hexan-2-one (non-preferred name)
    41280 WU6 4 C26 H32 N4 O6 InChI=1S/C26H32N4O6/c1-7-
    9-18(8-2)36-22-12-10-17(2
    6(32)35-6)14-20(22)27-25(
    31)24-16(3)30(29-28-24)21
    -15-19(33-4)11-13-23(21)3
    4-5/h10-15,18H,7-9H2,1-6H
    3,(H,27,31)/t18-/m0/s1;
    BBIKGMAYADRVGI-SFHVURJKSA-N    		 CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3
    cc(OC)ccc3OC)C(=O)OC; CCC[CH](CC)Oc1ccc(
    cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(=O)O
    C; CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3c
    c(ccc3OC)OC)C)C(=O)OC; O=C(OC)c1cc(NC(=O
    )c2nnn(c3cc(ccc3OC)OC)c2C)c(OC(CC)CCC)cc
    1; CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn2
    )c3cc(ccc3OC)OC)C)C(=O)OC    		 methyl 3-{[(1P)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]amino}-4-{[(3S)-hexan-3-yl]oxy}benzoate
    41281 WU7 1 C41 H82 N2 O6 P InChI=1S/C41H81N2O6P/c1-6
    -8-10-12-14-16-18-20-21-2
    3-25-27-29-31-33-35-41(45
    )42-39(38-49-50(46,47)48-
    37-36-43(3,4)5)40(44)34-3
    2-30-28-26-24-22-19-17-15
    -13-11-9-7-2/h20-21,32,34
    ,39-40,44H,6-19,22-31,33,
    35-38H2,1-5H3,(H-,42,45,4
    6,47)/p+1/b21-20-,34-32+/
    t39-,40-/m0/s1;
    NBEADXWAAWCCDG-MIWXFSMVSA-O    		 C(CCCCCCCCCC)CCC=[C@H]C(O)C(COP(OCC[N+](
    C)(C)C)(O)=O)NC(CCCCCCC[C@H]=CCCCCCCCC)=
    O; CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(
    =O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC=CCCCCCC
    CC; CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+
    ](C)(C)C)NC(=O)CCCCCCCC=CCCCCCCCC)O; CCC
    CCCCCCCCCC\C=C\[C@H](O)[C@H](CO[P](O)(=O
    )OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCC
    CC; CCCCCCCCCCCCC/C=C/[C@@H]([C@H](COP(=
    O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CC
    CCCCCC)O    		 (4S,7S,17Z)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphahexacos-17-en-1-aminium;
    N-oleoylsphingosine-1-phosphocholine;
    C18:1 Sphingomyelin
    41282 WU9 2 C32 H51 F O4 InChI=1S/C32H51FO4/c1-5-1
    6-35-17-18-36-19-20-37-26
    -12-14-31(3)24(21-26)7-9-
    27-29-11-10-28(23(2)6-8-2
    5(34)22-33)32(29,4)15-13-
    30(27)31/h1,23-24,26-30H,
    6-22H2,2-4H3/t23-,24-,26-
    ,27+,28-,29+,30+,31+,32-/
    m1/s1;
    SORPIYTZLRHZCE-XONLEZLMSA-N    		 C[C@H](CCC(=O)CF)[C@H]1CC[C@H]2[C@@H]3CC
    [C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C
    )OCCOCCOCC#C; CC(CCC(=O)CF)C1CCC2C1(CCC3
    C2CCC4C3(CCC(C4)OCCOCCOCC#C)C)C; C[C@H](
    CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3
    [C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OCCOCCOC
    C#C)C)C; C[CH](CCC(=O)CF)[CH]1CC[CH]2[CH
    ]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC
    COCCOCC#C; FCC(=O)CCC(C)C1CCC2C3CCC4CC(C
    CC4(C)C3CCC12C)OCCOCCOCC#C    		 (5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)
    41283 WUA 1 C47 H96 N2 O6 P InChI=1S/C47H95N2O6P/c1-6
    -8-10-12-14-16-18-20-21-2
    2-23-24-25-26-27-29-31-33
    -35-37-39-41-47(51)48-45(
    44-55-56(52,53)54-43-42-4
    9(3,4)5)46(50)40-38-36-34
    -32-30-28-19-17-15-13-11-
    9-7-2/h38,40,45-46,50H,6-
    37,39,41-44H2,1-5H3,(H-,4
    8,51,52,53)/p+1/b40-38+/t
    45-,46-/m0/s1;
    QEDPUVGSSDPBMD-ZVBYXNGSSA-O    		 CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(
    =O)(O)OCC[N+](C)(C)C)[C@H](/C=C/CCCCCCCC
    CCCCC)O; CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(
    COP(=O)(O)OCC[N+](C)(C)C)C(C=CCCCCCCCCCC
    CCC)O; [N+](C)(CCOP(OCC(C(\C=C\CCCCCCCCC
    CCCC)O)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(O)
    =O)(C)C; CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C
    H](CO[P](O)(=O)OCC[N+](C)(C)C)[CH](O)C=C
    CCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCC(
    =O)N[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C
    @@H](O)\C=C\CCCCCCCCCCCCC    		 (4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium;
    N-lignoceroylsphingosine-1-phosphocholine;
    C24 Sphingomyelin
    41284 WUB
    ZINC000100190646    		 2 C13 H12 N2 O2 InChI=1S/C13H12N2O2/c16-1
    3(17)8-4-3-7-11-12(8)15-1
    0-6-2-1-5-9(10)14-11/h1-3
    ,5-8,12,15H,4H2,(H,16,17)
    /t8-,12+/m1/s1;
    JMGCBMVXHPNSFZ-PELKAZGASA-N    		 OC(=O)[CH]1CC=CC2=Nc3ccccc3N[CH]12; c1cc
    c2c(c1)NC3C(CC=CC3=N2)C(=O)O; c1ccc2c(c1
    )N[C@H]3[C@@H](CC=CC3=N2)C(=O)O; OC(=O)[
    C@@H]1CC=CC2=Nc3ccccc3N[C@@H]12; O=C(O)C
    3CC=CC2=Nc1ccccc1NC23    		 (1R,10aS)-1,2,10,10a-tetrahydrophenazine-1-carboxylic acid
    41285 WUC 1 C39 H41 Cl F N5 O5 S InChI=1S/C39H41ClFN5O5S/c
    1-44-36-30-11-12-32(40)35
    (36)37-31(33(43-46(37)3)2
    0-50-15-14-49-4)22-52-21-
    26-19-27(45(2)42-26)9-7-2
    3-16-24-18-25(41)8-10-28(
    24)34(17-23)51-13-5-6-29(
    30)38(44)39(47)48/h8,10-1
    2,16-19H,5-7,9,13-15,20-2
    2H2,1-4H3,(H,47,48);
    QJXIDXIADATUOH-UHFFFAOYSA-N    		 Cn1c2cc(n1)CSCc3c(nn(c3-c4c(ccc5c4n(c(c5
    CCCOc6cc(cc7c6ccc(c7)F)CC2)C(=O)O)C)Cl)C
    )COCCOC; COCCOCc1nn(C)c2c1CSCc3cc(CCc4cc
    (OCCCc5c6ccc(Cl)c2c6n(C)c5C(O)=O)c7ccc(F
    )cc7c4)n(C)n3; O=C(O)c1n(C)c2c3ccc(Cl)c2
    c2c(CSCc4nn(C)c(CCc5cc6cc(F)ccc6c(OCCCc3
    1)c5)c4)c(COCCOC)nn2C    		 (15P)-17-chloro-33-fluoro-12-[(2-methoxyethoxy)methyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentaazaheptacyclo[27.7.1.1~4,7~.0~11,15~.0~16,21~.0~20,24~.0~30,35~]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
    41286 WUD
    CHEMBL1863513
    ZINC000100037855    		 1 C25 H34 O6 InChI=1S/C25H34O6/c1-7-12
    (2)22(29)31-21-13(3)10-24
    -14(4)8-17-18(23(17,5)6)1
    6(20(24)28)9-15(11-26)19(
    27)25(21,24)30/h7,9-10,14
    ,16-19,21,26-27,30H,8,11H
    2,1-6H3/b12-7-/t14-,16+,1
    7-,18+,19-,21+,24+,25+/m1
    /s1;
    VDJHFHXMUKFKET-WDUFCVPESA-N    		 C/C=C(/C)C(=O)O[C@H]1C(=C[C@@]23[C@H](C)
    C[C@@H]4[C@H]([C@H](C=C(CO)[C@@H](O)[C@]
    12O)C3=O)C4(C)C)C; CC=C(C)C(=O)O[CH]1C(=
    C[C]23[CH](C)C[CH]4[CH]([CH](C=C(CO)[CH]
    (O)[C]12O)C3=O)C4(C)C)C; C[C@H]=C(C(=O)O
    C3C4(C(O)C(CO)=CC1C(C4(C(CC2C1C2(C)C)C)C
    =C3C)=O)O)C; C/C=C(/C)\C(=O)O[C@H]1C(=C[
    C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]
    4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C; CC=C(C)
    C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)
    C)CC3C)CO)O)O)C    		 ingenol-3-angelate;
    ingenol mebutate;
    (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-6-yl (2Z)-2-methylbut-2-enoate
    41287 WUF 2 C41 H39 Fe N4 O4 InChI=1S/C34H34N4O4.C7H7.
    Fe/c1-7-21-17(3)25-13-26-
    19(5)23(9-11-33(39)40)31(
    37-26)16-32-24(10-12-34(4
    1)42)20(6)28(38-32)15-30-
    22(8-2)18(4)27(36-30)14-2
    9(21)35-25;1-7-5-3-2-4-6-
    7;/h7-8,13-16H,1-2,9-12H2
    ,3-6H3,(H4,35,36,37,38,39
    ,40,41,42);2-6H,1H2;/q;;+
    2/p-2/b25-13-,26-13-,27-1
    4-,28-15-,29-14-,30-15-,3
    1-16-,32-16-;;;
    APVPSSILXIDIAB-HXFTUNQESA-L    		 CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe](Cc5ccccc
    5)[N@]6C(=CC7=NC(=Cc4c(C=C)c3C)C(=C7C=C)
    C)C(=C(CCC(O)=O)C6=C2)C; O=C(O)CCC1=C(C)
    C2=CC=3C(C=C)=C(C)C4=Cc5c(C=C)c(C)c6C=C7
    C(C)=C(CCC(=O)O)C=8C=C1N2[Fe](Cc1ccccc1)
    (n65)(N4=3)N7=8; CC1=C(CCC(O)=O)C2=NC1=C
    c3n4[Fe](Cc5ccccc5)[N]6C(=CC7=NC(=Cc4c(C
    =C)c3C)C(=C7C=C)C)C(=C(CCC(O)=O)C6=C2)C;
    Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36([
    N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C
    7=C2)C)CCC(=O)O)Cc9ccccc9)C=C)C    		 benzyl[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)]iron
    41288 WUG 2 C6 H11 N3 InChI=1S/C6H11N3/c1-4-6(3
    -7)9-5(2)8-4/h3,7H2,1-2H3
    ,(H,8,9);
    GEZOFSFHYQGWNK-UHFFFAOYSA-N    		 Cc1[nH]c(CN)c(C)n1; Cc1c(CN)nc(n1)C; Cc1
    c([nH]c(n1)C)CN    		 1-(2,4-dimethyl-1H-imidazol-5-yl)methanamine
    41289 WUH 0 C20 H28 N4 O15 P2 InChI=1S/C20H30N4O15P2/c1
    -7-15-16-8(2)18(27)22-20(
    29)24(16)14-4-10(12(38-14
    )6-35-40(30,31)32)39-41(3
    3,34)36-5-11-9(25)3-13(37
    -11)23(15)19(28)21-17(7)2
    6/h9-16,25-27H,3-6H2,1-2H
    3,(H,21,28)(H,22,29)(H,33
    ,34)(H2,30,31,32)/p-2/t9-
    ,10-,11+,12+,13+,14+,15-,
    16+/m0/s1;
    MLKSHAMOXDJESO-BIELKLQGSA-L    		 CC1=C(NC(=O)N2C1C3C(=C(NC(=O)N3C4CC(C(O4
    )COP(=O)(O)O)OP(=O)(OCC5C(CC2O5)O)O)[O-]
    )C)[O-]; CC1=C([O-])NC(=O)N2[C@H]3C[C@H]
    (O)[C@@H](CO[P](O)(=O)O[C@H]4C[C@@H](O[C
    @@H]4CO[P](O)(O)=O)N5[C@@H]([C@H]12)C(=C
    ([O-])NC5=O)C)O3; CC1=C(NC(=O)N2[C@@H]1[
    C@H]3C(=C(NC(=O)N3[C@H]4C[C@@H]([C@H](O4
    )COP(=O)(O)O)OP(=O)(OC[C@@H]5[C@H](C[C@H
    ]2O5)O)O)[O-])C)[O-]; CC1=C([O-])NC(=O)N
    2[CH]3C[CH](O)[CH](CO[P](O)(=O)O[CH]4C[C
    H](O[CH]4CO[P](O)(O)=O)N5[CH]([CH]12)C(=
    C([O-])NC5=O)C)O3    		 Thymine dimer
    41290 WUI 1 C26 H27 F3 N6 O InChI=1S/C26H27F3N6O/c1-1
    6-10-25(11-16,24-32-30-15
    -33(24)3)20-7-5-6-18(8-20
    )22-9-21(26(27,28)29)14-3
    5(23(22)36)17(2)19-12-31-
    34(4)13-19/h5-9,12-17H,10
    -11H2,1-4H3/t16-,17-,25+/
    m1/s1;
    QRNMXYQPWPALPI-BFIDETRKSA-N    		 CC1CC(C1)(c2cccc(c2)C3=CC(=CN(C3=O)[C@H]
    (C)c4cnn(c4)C)C(F)(F)F)c5nncn5C; C[CH]1C
    [C](C1)(c2cccc(c2)C3=CC(=CN([CH](C)c4cnn
    (C)c4)C3=O)C(F)(F)F)c5nncn5C; C[C@@H]1C[
    C@](C1)(c2cccc(c2)C3=CC(=CN([C@H](C)c4cn
    n(C)c4)C3=O)C(F)(F)F)c5nncn5C; CC1CC(C1)
    (c2cccc(c2)C3=CC(=CN(C3=O)C(C)c4cnn(c4)C
    )C(F)(F)F)c5nncn5C    		 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1~{R})-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one
    41291 WUJ
    ZINC000000162619    		 2 C6 H8 N2 O2 InChI=1S/C6H8N2O2/c7-6(9)
    8-4-5-2-1-3-10-5/h1-3H,4H
    2,(H3,7,8,9);
    AUHRREWMYVOMRT-UHFFFAOYSA-N    		 NC(=O)NCc1occc1; NC(NCc1ccco1)=O; c1cc(o
    c1)CNC(=O)N    		 N-[(furan-2-yl)methyl]urea
    41292 WUK 1 C27 H29 N3 O5 InChI=1S/C27H29N3O5/c1-18
    (21-13-7-10-19-8-3-5-11-2
    2(19)21)28-27(34)23-12-6-
    4-9-20(23)14-15-24(31)29-
    30-25(32)16-17-26(33)35-2
    /h3-13,18H,14-17H2,1-2H3,
    (H,28,34)(H,29,31)(H,30,3
    2)/t18-/m1/s1;
    KCRIVPTZKJZJHI-GOSISDBHSA-N    		 C[C@H](c1cccc2c1cccc2)NC(=O)c3ccccc3CCC(
    =O)NNC(=O)CCC(=O)OC; CC(c1cccc2c1cccc2)N
    C(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)OC; CO
    C(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H]
    (C)c2cccc3ccccc23; COC(=O)CCC(=O)NNC(=O)
    CCc1ccccc1C(=O)N[CH](C)c2cccc3ccccc23; O
    =C(OC)CCC(=O)NNC(=O)CCc1ccccc1C(=O)NC(C)
    c1cccc2ccccc21    		 methyl 4-{2-[3-(2-{[(1R)-1-(naphthalen-1-yl)ethyl]carbamoyl}phenyl)propanoyl]hydrazinyl}-4-oxobutanoate
    41293 WUL
    CHEMBL2030376
    ZINC000084758264    		 1 C15 H14 Br N3 O3 InChI=1S/C15H14BrN3O3/c16
    -8-1-2-11-10(5-8)13-14(22
    -11)15(21)18-12(17-13)7-1
    9-4-3-9(20)6-19/h1-2,5,9,
    20H,3-4,6-7H2,(H,17,18,21
    )/t9-/m0/s1;
    FRRLLRQAGKSVMU-VIFPVBQESA-N    		 c1cc2c(cc1Br)c3c(o2)C(=O)NC(=N3)CN4CC[C@
    @H](C4)O; O[CH]1CCN(C1)CC2=Nc3c(oc4ccc(B
    r)cc34)C(=O)N2; c1cc2c(cc1Br)c3c(o2)C(=O
    )NC(=N3)CN4CCC(C4)O; Brc4cc3c(oc1c3N=C(N
    C1=O)CN2CCC(O)C2)cc4; O[C@H]1CCN(C1)CC2=
    Nc3c(oc4ccc(Br)cc34)C(=O)N2    		 8-BROMANYL-2-[[(3S)-3-OXIDANYLPYRROLIDIN-1-YL]METHYL]-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE;
    (S)-8-BROMO-2-((3-HYDROXYPYRROLIDIN-1-YL)METHYL)
    41294 WUM
    ZINC000001605296    		 2 C6 H11 N3 S InChI=1S/C6H11N3S/c1-9(2)
    3-5-4-10-6(7)8-5/h4H,3H2,
    1-2H3,(H2,7,8);
    HYQAPLLDHDEUSD-UHFFFAOYSA-N    		 CN(C)Cc1csc(n1)N; CN(C)Cc1csc(N)n1; CN(C
    )Cc1nc(sc1)N    		 4-[(dimethylamino)methyl]-1,3-thiazol-2-amine
    41295 WUN
    ZINC000098209592    		 0 C13 H18 Cl N O5 InChI=1S/C13H18ClNO5/c14-
    8-3-1-7(2-4-8)6-19-12-9(5
    -16)20-13(18)10(15)11(12)
    17/h1-4,9-13,16-18H,5-6,1
    5H2/t9-,10-,11-,12-,13+/m
    1/s1;
    TULSZOYZXKMPMM-VEGXAWMVSA-N    		 N[CH]1[CH](O)O[CH](CO)[CH](OCc2ccc(Cl)cc
    2)[CH]1O; c1cc(ccc1CO[C@@H]2[C@H](O[C@@H
    ]([C@@H]([C@H]2O)N)O)CO)Cl; c1cc(ccc1COC
    2C(OC(C(C2O)N)O)CO)Cl; Clc1ccc(cc1)COC2C
    (OC(O)C(N)C2O)CO; N[C@H]1[C@@H](O)O[C@H]
    (CO)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O    		 2-amino-4-O-(4-chlorobenzyl)-2-deoxy-alpha-D-glucopyranose;
    (2S,3R,4R,5S,6R)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6-(hydroxymethyl)oxane-2,4-diol;
    4-chlorobenzyl-alpha-D-glucosamine;
    2-amino-4-O-(4-chlorobenzyl)-2-deoxy-alpha-D-glucose;
    2-amino-4-O-(4-chlorobenzyl)-2-deoxy-D-glucose;
    2-amino-4-O-(4-chlorobenzyl)-2-deoxy-glucose
    41296 WUO 15 C72 H135 O24 P InChI=1S/C72H135O24P/c1-5
    -8-11-14-17-19-21-23-25-2
    7-29-35-41-46-57(75)89-51
    -55-60(78)62(80)67(85)72(
    93-55)95-69-65(83)63(81)6
    4(82)68(94-71-66(84)61(79
    )59(77)54(48-73)92-71)70(
    69)96-97(86,87)90-50-53(9
    1-58(76)47-42-37-30-28-26
    -24-22-20-18-15-12-9-6-2)
    49-88-56(74)45-40-36-32-3
    1-34-39-44-52(4)43-38-33-
    16-13-10-7-3/h52-55,59-73
    ,77-85H,5-51H2,1-4H3,(H,8
    6,87)/t52-,53-,54-,55-,59
    -,60-,61+,62+,63+,64+,65-
    ,66+,67+,68-,69-,70+,71-,
    72-/m1/s1;
    NUQCUWACYIKWMU-RXWIBPKHSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H
    ]([C@@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([
    C@@H]([C@H]([C@@H]2OP(=O)(O)OC[C@@H](COC
    (=O)CCCCCCCC[C@H](C)CCCCCCCC)OC(=O)CCCCC
    CCCCCCCCCC)O[C@@H]3[C@H]([C@H]([C@@H]([C
    @H](O3)CO)O)O)O)O)O)O)O)O)O; CCCCCCCCCCC
    CCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(C2OP(
    =O)(O)OCC(COC(=O)CCCCCCCCC(C)CCCCCCCC)OC
    (=O)CCCCCCCCCCCCCCC)OC3C(C(C(C(O3)CO)O)O
    )O)O)O)O)O)O)O; CCCCCCCCCCCCCCCC(=O)OC[C
    H]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)[CH]
    (O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH
    ]2O[P](O)(=O)OC[CH](COC(=O)CCCCCCCC[CH](
    C)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[CH](O)
    [CH](O)[CH]1O; CCCCCCCCCCCCCCCC(=O)OC[C@
    H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H]
    (O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H
    ](O)[C@@H]3O)[C@@H]2O[P](O)(=O)OC[C@@H](
    COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)OC(=O)CC
    CCCCCCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O    		 acyl-phosphatidyl-myo-inositol dimannoside (AcPIM2);
    [(2R)-2-[(10E,13E)-hexadeca-10,13-dienoyl]oxy-3-[[(1S,2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-6-(hexadecanoyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propyl] (10R)-10-methyloctadecanoate;
    phosphatidylinositol mannoside
    41297 WUP 2 C32 H20 Fe N4 InChI=1S/C32H20N4.Fe/c1-3
    -7-21(8-4-1)31-27-15-11-2
    3(33-27)19-25-13-17-29(35
    -25)32(22-9-5-2-6-10-22)3
    0-18-14-26(36-30)20-24-12
    -16-28(31)34-24;/h1-20H;/
    q-2;+2/b23-19-,24-20-,25-
    19-,26-20-,31-27-,31-28-,
    32-29-,32-30-;;
    XDBKRUAANNGFRW-RIEOGESVSA-N    		 [Fe]1n2c3ccc2C(=C4C=CC(=N4)C=C5C=CC(=C(c
    6ccccc6)C7=NC(=C3)C=C7)[N]15)c8ccccc8; c
    1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C=
    C8[N]5=C(C=C8)C(=C9N6C(=C4)C=C9)c1ccccc1
    ; [Fe]1n2c3ccc2C(=C4C=CC(=N4)C=C5C=CC(=C
    (c6ccccc6)C7=NC(=C3)C=C7)[N@@]15)c8ccccc
    8    		 5,15-Diphenylporphyrin containing FE
    41298 WUQ 1 C20 H19 F3 N4 O InChI=1S/C20H19F3N4O/c1-1
    2-8-19(9-12,18-26-25-11-2
    7(18)2)14-5-3-4-13(6-14)1
    6-7-15(20(21,22)23)10-24-
    17(16)28/h3-7,10-12H,8-9H
    2,1-2H3,(H,24,28)/t12-,19
    +;
    NNRHRDJYTZZMMS-HHCCDPJTSA-N    		 CC1CC(C1)(c2cccc(c2)C3=CC(=CNC3=O)C(F)(F
    )F)c4nncn4C; C[CH]1C[C](C1)(c2cccc(c2)C3
    =CC(=CNC3=O)C(F)(F)F)c4nncn4C; C[C@H]1C[
    C@@](C1)(c2cccc(c2)C3=CC(=CNC3=O)C(F)(F)
    F)c4nncn4C    		 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)-1~{H}-pyridin-2-one
    41299 WUR 2 C24 H33 N5 O4 InChI=1S/C24H33N5O4/c1-16
    -27-18-13-17(24-25-9-6-10
    -26-24)7-8-19(18)29(16)12
    -5-3-2-4-11-28-14-21(31)2
    3(33)22(32)20(28)15-30/h6
    -10,13,20-23,30-33H,2-5,1
    1-12,14-15H2,1H3/t20-,21+
    ,22-,23-/m1/s1;
    XPRZPIFSIBBCSM-KAOXLYBCSA-N    		 Cc1nc2cc(ccc2n1CCCCCCN1CC(O)C(O)C(O)C1CO
    )c1ncccn1; Cc1nc2cc(ccc2n1CCCCCCN3C[C@H]
    (O)[C@@H](O)[C@H](O)[C@H]3CO)c4ncccn4; C
    c1nc2cc(ccc2n1CCCCCCN3CC(C(C(C3CO)O)O)O)
    c4ncccn4; Cc1nc2cc(ccc2n1CCCCCCN3C[C@@H]
    ([C@H]([C@@H]([C@H]3CO)O)O)O)c4ncccn4; C
    c1nc2cc(ccc2n1CCCCCCN3C[CH](O)[CH](O)[CH
    ](O)[CH]3CO)c4ncccn4    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-methyl-5-(pyrimidin-2-yl)-1H-benzimidazol-1-yl]hexyl}piperidine-3,4,5-triol
    41300 WUS
    ZINC000082407965    		 0 C8 H13 N3 InChI=1S/C8H13N3/c1-5-10-
    7-3-2-6(9)4-8(7)11-5/h6H,
    2-4,9H2,1H3,(H,10,11)/t6-
    /m1/s1;
    JGCNHPQMPGHGHT-ZCFIWIBFSA-N    		 Cc1[nH]c2CC[C@@H](N)Cc2n1; Cc1[nH]c2c(n1
    )C[C@@H](CC2)N; Cc1[nH]c2c(n1)CC(CC2)N;
    Cc1[nH]c2CC[CH](N)Cc2n1; c12CC(CCc1nc(C)
    n2)N    		 (5R)-2-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-5-amine
    41301 WUT 2 C5 H4 N4 InChI=1S/C5H4N4/c1-4-5(8-
    2-6-1)9-3-7-4/h1-3H,(H,6,
    7,8,9);
    KDCGOANMDULRCW-UHFFFAOYSA-N    		 c1c2c([nH]cn2)ncn1; [nH]1cnc2cncnc12 9~{H}-purine
    41302 WUU 2 C18 H14 Cl2 N2 O3 InChI=1S/C18H14Cl2N2O3/c1
    9-13-4-1-12(15(20)9-13)10
    -21-18(25)11-2-5-14(6-3-1
    1)22-16(23)7-8-17(22)24/h
    1-6,9H,7-8,10H2,(H,21,25);
    YIKFWSGXLMFIFN-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)NCc2ccc(cc2Cl)Cl)N3C(=O)CC
    C3=O; Clc1ccc(CNC(=O)c2ccc(cc2)N2C(=O)CC
    C2=O)c(Cl)c1; Clc1ccc(CNC(=O)c2ccc(cc2)N
    3C(=O)CCC3=O)c(Cl)c1    		 N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
    41303 WUV
    CHEMBL463853
    ZINC000017327965    		 1 C10 H14 N2 O4 S InChI=1S/C10H14N2O4S/c1-5
    -3-12(10(15)11-9(5)14)8-2
    -6(13)7(4-17)16-8/h3,6-8,
    13,17H,2,4H2,1H3,(H,11,14
    ,15)/t6-,7+,8+/m0/s1;
    CPEAGKYEYPXTSP-XLPZGREQSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )CS)O; CC1=CN([C@H]2C[C@H](O)[C@@H](CS)O
    2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O
    2)CS)O; C(S)C2C(CC(N1C(NC(C(C)=C1)=O)=O)
    O2)O; CC1=CN([CH]2C[CH](O)[CH](CS)O2)C(=
    O)NC1=O    		 5'-thiothymidine
    41304 WUW 1 C11 H21 N O4 S InChI=1S/C11H21NO4S/c1-15
    -10-5-4-8-6-9(10)11(16-2)
    7-12(8)17(3,13)14/h8-11H,
    4-7H2,1-3H3/t8-,9-,10+,11
    +/m1/s1;
    KAAQHBAJQWLEIG-ZNSHCXBVSA-N    		 CO[CH]1CC[CH]2C[CH]1[CH](CN2[S](C)(=O)=O
    )OC; CO[C@H]1CC[C@@H]2C[C@H]1[C@H](CN2[S
    ](C)(=O)=O)OC; CS(=O)(=O)N1CC(OC)C2CC1CC
    C2OC; COC1CCC2CC1C(CN2S(=O)(=O)C)OC; CO[
    C@H]1CC[C@@H]2C[C@H]1[C@H](CN2S(=O)(=O)C
    )OC    		 (1R,4R,5R,6S)-2-(methanesulfonyl)-4,6-dimethoxy-2-azabicyclo[3.3.1]nonane
    41305 WUX 2 C33 H54 O6 InChI=1S/C33H54O6/c1-19-2
    3-13-16-32(4)29(31(23,3)1
    5-14-25(19)35)26(36)17-24
    -28(27(39-20(2)34)18-33(2
    4,32)5)22(30(37)38)12-8-1
    1-21-9-6-7-10-21/h19,21-2
    9,35-36H,6-18H2,1-5H3,(H,
    37,38)/t19-,22-,23-,24-,2
    5+,26+,27-,28-,29-,31-,32
    -,33-/m0/s1;
    HKTRXHLPFUKYDU-VDIKIJNFSA-N    		 CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4C(CC
    CC5CCCC5)C(=O)O)OC(=O)C)C)O)C; C[C@H]1[C
    @@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@
    @H](C[C@@H]4[C@@]3(C[C@@H](C4C(CCCC5CCCC
    5)C(=O)O)OC(=O)C)C)O)C; C[CH]1[CH](O)CC[
    C]2(C)[CH]1CC[C]3(C)[CH]2[CH](O)C[CH]4[C
    H]([CH](C[C]34C)OC(C)=O)[CH](CCCC5CCCC5)
    C(O)=O; C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]
    1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4[C@@H](
    [C@H](C[C@]34C)OC(C)=O)[C@H](CCCC5CCCC5)
    C(O)=O    		 2-[(3~{R},4~{S},5~{S},8~{S},9~{S},10~{S},11~{R},13~{S},14~{S},16~{S})-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-cyclopentyl-pentanoic acid
    41306 WUY
    ZINC000035287544    		 1 C9 H13 N3 O InChI=1S/C9H13N3O/c10-6-7
    -11-9(13)12-8-4-2-1-3-5-8
    /h1-5H,6-7,10H2,(H2,11,12
    ,13);
    YZKMURMKJCXVIE-UHFFFAOYSA-N    		 c1ccc(NC(NCCN)=O)cc1; c1ccc(cc1)NC(=O)NC
    CN; NCCNC(=O)Nc1ccccc1    		 N-(2-aminoethyl)-N'-phenylurea
    41307 WUZ 2 C19 H16 Cl2 N2 O3 InChI=1S/C19H16Cl2N2O3/c1
    -11-8-17(24)23(19(11)26)1
    5-6-3-12(4-7-15)18(25)22-
    10-13-2-5-14(20)9-16(13)2
    1/h2-7,9,11H,8,10H2,1H3,(
    H,22,25)/t11-/m1/s1;
    XQJYUMZZHNFDCF-LLVKDONJSA-N    		 CC1CC(=O)N(C1=O)c2ccc(cc2)C(=O)NCc3ccc(c
    c3Cl)Cl; C[CH]1CC(=O)N(C1=O)c2ccc(cc2)C(
    =O)NCc3ccc(Cl)cc3Cl; C[C@@H]1CC(=O)N(C1=
    O)c2ccc(cc2)C(=O)NCc3ccc(cc3Cl)Cl; Clc1c
    cc(CNC(=O)c2ccc(cc2)N2C(=O)CC(C)C2=O)c(C
    l)c1; C[C@@H]1CC(=O)N(C1=O)c2ccc(cc2)C(=
    O)NCc3ccc(Cl)cc3Cl    		 N-[(2,4-dichlorophenyl)methyl]-4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzamide
    41308 WV0
    ZINC000002577869    		 2 C8 H6 F N O InChI=1S/C8H6FNO/c9-6-1-2
    -7-5(3-6)4-8(11)10-7/h1-3
    H,4H2,(H,10,11);
    DDIIYGHHUMKDGI-UHFFFAOYSA-N    		 Fc1cc2CC(=O)Nc2cc1; Fc1ccc2NC(=O)Cc2c1;
    c1cc2c(cc1F)CC(=O)N2    		 5-fluoro-1,3-dihydro-2H-indol-2-one
    41309 WV1
    ZINC000020282196    		 1 C12 H16 N2 O InChI=1S/C12H16N2O/c1-8(1
    3)9-4-6-11(7-5-9)14-12(15
    )10-2-3-10/h4-8,10H,2-3,1
    3H2,1H3,(H,14,15)/t8-/m1/
    s1;
    CELFORIQAQLUCB-MRVPVSSYSA-N    		 C[C@H](c1ccc(cc1)NC(=O)C2CC2)N; C[C@@H](
    N)c1ccc(NC(=O)C2CC2)cc1; c2c(NC(=O)C1CC1
    )ccc(c2)C(C)N; CC(c1ccc(cc1)NC(=O)C2CC2)
    N; C[CH](N)c1ccc(NC(=O)C2CC2)cc1    		 N-{4-[(1R)-1-aminoethyl]phenyl}cyclopropanecarboxamide
    41310 WV2 4 C24 H26 N4 O3 S InChI=1S/C24H26N4O3S/c29-
    24(28-15-13-27(14-16-28)1
    7-18-6-7-18)20-8-10-21(11
    -9-20)26-32(30,31)22-5-1-
    3-19-4-2-12-25-23(19)22/h
    1-5,8-12,18,26H,6-7,13-17
    H2;
    XAYGBKHKBBXDAK-UHFFFAOYSA-N    		 c1cc2cccnc2c(c1)S(=O)(=O)Nc3ccc(cc3)C(=O
    )N4CCN(CC4)CC5CC5; O=C(N1CCN(CC1)CC2CC2)
    c3ccc(N[S](=O)(=O)c4cccc5cccnc45)cc3; O=
    S(=O)(Nc1ccc(cc1)C(=O)N1CCN(CC2CC2)CC1)c
    1cccc2cccnc21    		 mitapivat;
    N-{4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl}quinoline-8-sulfonamide
    41311 WV4
    ZINC000230840511    		 3 C9 H12 F N O2 S InChI=1S/C9H12FNO2S/c1-3-
    11-9-5-4-7(6-8(9)10)14(2,
    12)13/h4-6,11H,3H2,1-2H3;
    UTXGKZQFKXUXRX-UHFFFAOYSA-N    		 c1cc(NCC)c(cc1S(C)(=O)=O)F; CCNc1ccc(cc1
    F)S(=O)(=O)C; CCNc1ccc(cc1F)[S](C)(=O)=O    		 N-ethyl-2-fluoro-4-(methylsulfonyl)aniline
    41312 WV5 2 C18 H31 N O5 InChI=1S/C18H31NO5/c20-13
    -15-17(22)18(23)16(21)12-
    19(15)10-6-4-2-1-3-5-8-14
    -9-7-11-24-14/h7,9,11,15-
    18,20-23H,1-6,8,10,12-13H
    2/t15-,16+,17-,18-/m1/s1;
    SVEHLYNGWWEMLW-XMTFNYHQSA-N    		 OCC1C(O)C(O)C(O)CN1CCCCCCCCc1ccco1; c1cc
    (oc1)CCCCCCCCN2CC(C(C(C2CO)O)O)O; c1cc(o
    c1)CCCCCCCCN2C[C@@H]([C@H]([C@@H]([C@H]2
    CO)O)O)O; OC[CH]1[CH](O)[CH](O)[CH](O)CN
    1CCCCCCCCc2occc2; OC[C@@H]1[C@@H](O)[C@H
    ](O)[C@@H](O)CN1CCCCCCCCc2occc2    		 (2R,3R,4R,5S)-1-[8-(furan-2-yl)octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
    41313 WV7
    CHEMBL1213617    		 2 C11 H10 F3 N O2 InChI=1S/C11H10F3NO2/c12-
    11(13,14)10(17)15-4-3-7-5
    -9(16)2-1-8(7)6-15/h1-2,5
    ,16H,3-4,6H2;
    QNFSENFVEFYGPS-UHFFFAOYSA-N    		 FC(F)(F)C(=O)N2Cc1c(cc(O)cc1)CC2; Oc1ccc
    2CN(CCc2c1)C(=O)C(F)(F)F; c1cc2c(cc1O)CC
    N(C2)C(=O)C(F)(F)F    		 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
    41314 WV8
    CHEMBL3684869
    ZINC000113978348    		 1 C13 H18 N2 O InChI=1S/C13H18N2O/c1-2-1
    0(11-6-4-3-5-7-11)8-12-9-
    16-13(14)15-12/h3-7,10,12
    H,2,8-9H2,1H3,(H2,14,15)/
    t10-,12-/m0/s1;
    IXDKFUBXESWHSL-JQWIXIFHSA-N    		 CCC(CC1COC(=N1)N)c2ccccc2; CCC(CC1N=C(N)
    OC1)c1ccccc1; CC[CH](C[CH]1COC(=N1)N)c2c
    cccc2; CC[C@@H](C[C@H]1COC(=N1)N)c2ccccc
    2    		 (2R,4S)-4-[(2S)-2-phenylbutyl]-1,3-oxazolidin-2-amine
    41315 WV9 2 C20 H33 N O5 InChI=1S/C20H33NO5/c1-26-
    12-10-16-8-6-15(7-9-16)5-
    3-2-4-11-21-13-18(23)20(2
    5)19(24)17(21)14-22/h6-9,
    17-20,22-25H,2-5,10-14H2,
    1H3/t17-,18+,19-,20-/m1/s
    1;
    GOQWFJVPBWGABY-IYWMVGAKSA-N    		 COCCc1ccc(CCCCCN2C[C@H](O)[C@@H](O)[C@H]
    (O)[C@H]2CO)cc1; COCCc1ccc(cc1)CCCCCN1CC
    (O)C(O)C(O)C1CO; COCCc1ccc(cc1)CCCCCN2CC
    (C(C(C2CO)O)O)O; COCCc1ccc(cc1)CCCCCN2C[
    C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O; COCCc
    1ccc(CCCCCN2C[CH](O)[CH](O)[CH](O)[CH]2C
    O)cc1    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{5-[4-(2-methoxyethyl)phenyl]pentyl}piperidine-3,4,5-triol
    41316 WVA
    CHEMBL4297497
    DB15674    		 1 C23 H22 F4 N4 O InChI=1S/C23H22F4N4O/c24-
    15-3-4-16-19(11-15)31(21(
    32)22(16)7-8-22)13-20-29-
    17-10-14(12-28)2-5-18(17)
    30(20)9-1-6-23(25,26)27/h
    2-5,10-11H,1,6-9,12-13,28
    H2;
    JOPCJJSYRPUEDS-UHFFFAOYSA-N    		 c1cc2c(cc1CN)nc(n2CCCC(F)(F)F)CN3c4cc(cc
    c4C5(C3=O)CC5)F; C(n2c(nc1cc(CN)ccc12)CN
    5C(C3(CC3)c4ccc(F)cc45)=O)CCC(F)(F)F; NC
    c1ccc2n(CCCC(F)(F)F)c(CN3C(=O)C4(CC4)c5c
    cc(F)cc35)nc2c1    		 1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one;
    Sisunatovir
    41317 WVD
    ZINC000046738855    		 1 C9 H11 N3 O2 S InChI=1S/C9H11N3O2S/c1-6-
    8(15-5-11-6)9(14)12-3-2-1
    0-7(13)4-12/h5H,2-4H2,1H3
    ,(H,10,13);
    CAIRNMNSCHTAFY-UHFFFAOYSA-N    		 Cc1ncsc1C(=O)N2CCNC(=O)C2; Cc1c(scn1)C(=
    O)N2CCNC(=O)C2; C2NC(=O)CN(C(c1c(C)ncs1)
    =O)C2    		 4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-2-one
    41318 WVE 4 C18 H19 Cl N2 O3 S InChI=1S/C18H19ClN2O3S/c1
    9-16-8-10(22)4-6-14(16)18
    -13-3-1-2-12(13)15-9-11(2
    5(20,23)24)5-7-17(15)21-1
    8/h4-9,12-13,18,21-22H,1-
    3H2,(H2,20,23,24)/t12-,13
    +,18-/m1/s1;
    BCOLVIOJRBHVNW-FHSNZYRGSA-N    		 c1cc(c(cc1O)Cl)C2C3CCCC3c4cc(ccc4N2)S(=O
    )(=O)N; N[S](=O)(=O)c1ccc2N[C@H]([C@H]3C
    CC[C@H]3c2c1)c4ccc(O)cc4Cl; N[S](=O)(=O)
    c1ccc2N[CH]([CH]3CCC[CH]3c2c1)c4ccc(O)cc
    4Cl; c1cc(c(cc1O)Cl)[C@H]2[C@H]3CCC[C@H]
    3c4cc(ccc4N2)S(=O)(=O)N; NS(=O)(=O)c1ccc
    2NC(C3CCCC3c2c1)c1ccc(O)cc1Cl    		 (3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
    41319 WVG 1 C14 H18 N4 O2 InChI=1S/C14H18N4O2/c19-1
    2(20)4-3-10-2-1-7-18(8-10
    )14-11-5-6-15-13(11)16-9-
    17-14/h5-6,9-10H,1-4,7-8H
    2,(H,19,20)(H,15,16,17)/t
    10-/m1/s1;
    ADFCTPSWZLLXQI-SNVBAGLBSA-N    		 c1c[nH]c2c1c(ncn2)N3CCCC(C3)CCC(=O)O; c1
    c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)CCC(=O)O;
    OC(=O)CC[CH]1CCCN(C1)c2ncnc3[nH]ccc23;
    c21c(ncc1)ncnc2N3CCCC(CCC(O)=O)C3; OC(=O
    )CC[C@H]1CCCN(C1)c2ncnc3[nH]ccc23    		 3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid
    41320 WVH
    CHEMBL3337541
    ZINC000098209593    		 1 C33 H29 F3 N6 O2 InChI=1S/C33H29F3N6O2/c34
    -22-5-8-31(28(36)18-22)42
    -15-13-41(14-16-42)24-6-7
    -26(27(35)19-24)32(43)40-
    30(33(44)39-23-9-11-37-12
    -10-23)17-21-20-38-29-4-2
    -1-3-25(21)29/h1-12,18-20
    ,30,38H,13-17H2,(H,40,43)
    (H,37,39,44)/t30-/m1/s1;
    WRESLWUWFGDSMV-SSEXGKCCSA-N    		 c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC
    (=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6F)F; c
    1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3
    )NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6F)F
    ; Fc1ccc(N2CCN(CC2)c3ccc(C(=O)N[C@H](Cc4
    c[nH]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3)c(F
    )c1; O=C(Nc1ccncc1)C(NC(=O)c4ccc(N3CCN(c
    2c(F)cc(F)cc2)CC3)cc4F)Cc6c5ccccc5nc6; F
    c1ccc(N2CCN(CC2)c3ccc(C(=O)N[CH](Cc4c[nH
    ]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3)c(F)c1    		 4-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide
    41321 WVI
    ZINC000008701430    		 1 C8 H9 N3 S InChI=1S/C8H9N3S/c1-5-7(8
    (9)11-10-5)6-3-2-4-12-6/h
    2-4H,1H3,(H3,9,10,11);
    LTNSHOVGLDMJRU-UHFFFAOYSA-N    		 Cc1c(c([nH]n1)N)c2cccs2; n1nc(c(c1C)c2sc
    cc2)N; Cc1n[nH]c(N)c1c2sccc2    		 3-METHYL-4-(THIOPHEN-2-YL)-1H-PYRAZOL-5-AMINE
    41322 WVK 1 C11 H9 N3 O S InChI=1S/C11H9N3OS/c15-10
    (5-4-9-3-1-8-16-9)14-11-1
    2-6-2-7-13-11/h1-8H,(H,12
    ,13,14,15)/b5-4+;
    YHXZJZATPFHLGR-SNAWJCMRSA-N    		 O=C(Nc1ncccn1)C=Cc2sccc2; O=C(/C=C/c1ccc
    s1)Nc1ncccn1; c1cc(sc1)C=CC(=O)Nc2ncccn2
    ; c1cc(sc1)/C=C/C(=O)Nc2ncccn2; O=C(Nc1n
    cccn1)\C=C\c2sccc2    		 (2E)-N-(pyrimidin-2-yl)-3-(thiophen-2-yl)prop-2-enamide
    41323 WVL 0 C8 H15 N O2 InChI=1S/C8H15NO2/c1-5(2)
    4-6(3)7(9)8(10)11/h4,6-7H
    ,9H2,1-3H3,(H,10,11)/t6-,
    7+/m1/s1;
    ACJIBDJXENOACA-RQJHMYQMSA-N    		 CC(C=C(C)C)C(C(=O)O)N; C[C@H](C=C(C)C)[C
    @@H](C(=O)O)N; O=C(O)C(N)C(\C=C(/C)C)C;
    C[C@H](C=C(C)C)[C@H](N)C(O)=O; C[CH](C=C
    (C)C)[CH](N)C(O)=O    		 (2S,3R)-2-amino-3,5-dimethylhex-4-enoic acid
    41324 WVM 1 C15 H21 F N4 O3 InChI=1S/C15H21FN4O3/c1-1
    0(21)6-17-11-5-12(19-9-18
    -11)20-7-14(3-2-4-14)15(1
    6,8-20)13(22)23/h5,9-10,2
    1H,2-4,6-8H2,1H3,(H,22,23
    )(H,17,18,19)/t10-,15+/m1
    /s1;
    VUGBTOAPDMYPIQ-BMIGLBTASA-N    		 CC(CNc1cc(ncn1)N2CC3(CCC3)C(C2)(C(=O)O)F
    )O; C[C@@H](O)CNc1cc(ncn1)N2CC3(CCC3)[C@
    ](F)(C2)C(O)=O; c3nc(NCC(C)O)cc(N2CC1(CC
    C1)C(C2)(C(O)=O)F)n3; C[C@H](CNc1cc(ncn1
    )N2C[C@@](C3(C2)CCC3)(C(=O)O)F)O; C[CH](
    O)CNc1cc(ncn1)N2CC3(CCC3)[C](F)(C2)C(O)=
    O    		 (8S)-8-fluoro-6-(6-{[(2R)-2-hydroxypropyl]amino}pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
    41325 WVN 130 C40 H56 InChI=1S/C40H56/c1-31(19-
    13-21-33(3)25-27-37-35(5)
    23-15-29-39(37,7)8)17-11-
    12-18-32(2)20-14-22-34(4)
    26-28-38-36(6)24-16-30-40
    (38,9)10/h11-14,17-23,25-
    28,37H,15-16,24,29-30H2,1
    -10H3/b12-11+,19-13+,20-1
    4+,27-25+,28-26+,31-17+,3
    2-18+,33-21+,34-22+/t37-/
    m0/s1;
    ANVAOWXLWRTKGA-NTXLUARGSA-N    		 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C
    )C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C; CC(=C
    C=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C=
    CC=C(C)C=C[CH]2C(=CCCC2(C)C)C; CC(=C\C=C
    \C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)
    /C=C/C=C(C)/C=C/[C@H]2C(=CCCC2(C)C)C; CC
    1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C
    =C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=CCCC2(C)
    C)C)/C)/C    		 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;
    ALPHA-CAROTENE
    41326 WVP 2 C36 H20 Fe N4 InChI=1S/C36H20N4.Fe/c1-3
    -25-27-15-19-31(37-27)35(
    23-11-7-5-8-12-23)33-21-1
    7-29(39-33)26(4-2)30-18-2
    2-34(40-30)36(24-13-9-6-1
    0-14-24)32-20-16-28(25)38
    -32;/h1-2,5-22H;/q-2;+2/b
    27-25-,28-25-,29-26-,30-2
    6-,35-31-,35-33-,36-32-,3
    6-34-;;
    SKBPAIUSAREWAJ-JGERCFRHSA-N    		 C#CC1=C2C=CC3=[N]2[Fe]45n6c1ccc6C(=C7[N]
    4=C(C=C7)C(=C8N5C(=C3c9ccccc9)C=C8)C#C)c
    1ccccc1; C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(
    =C(C#C)c6ccc(n6[Fe][N]23)C(=C7C=CC1=N7)c
    8ccccc8)C=C5; C#CC1=C2C=CC3=C(c4ccccc4)C
    5=NC(=C(C#C)c6ccc(n6[Fe][N@]23)C(=C7C=CC
    1=N7)c8ccccc8)C=C5    		 5,15-Bisethynyl-10,20-diphenylporphyrin containing FE
    41327 WVQ 0 C10 H14 N5 O8 P InChI=1S/C10H14N5O8P/c11-
    10-14-8(7(12-3-16)9(18)15
    -10)13-6-1-4(17)5(23-6)2-
    22-24(19,20)21/h3-6,17H,1
    -2H2,(H2,19,20,21)(H3,11,
    13,14,15,18)/b12-7+/t4-,5
    +,6+/m0/s1;
    ZSDJBOZQMXOVIY-CTYKPTQGSA-N    		 C1C(C(OC1NC2=NC(=NC(=O)C2=NC=O)N)COP(=O)
    (O)O)O; NC1=NC(=O)C(=NC=O)C(=N1)N[CH]2C[
    CH](O)[CH](CO[P](O)(O)=O)O2; O=P(O)(O)OC
    C1OC(NC\2=NC(N)=NC(=O)C/2=N\C=O)CC1O; C1
    [C@@H]([C@H](O[C@H]1NC\2=NC(=NC(=O)/C2=N
    /C=O)N)COP(=O)(O)O)O; NC1=NC(=O)C(=NC=O)
    C(=N1)N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)
    =O)O2    		 N-[(5E)-2-amino-5-(formylimino)-6-oxo-5,6-dihydropyrimidin-4-yl]-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine
    41328 WVR 1 C18 H20 N2 O3 S InChI=1S/C18H20N2O3S/c19-
    24(22,23)13-8-9-17-16(10-
    13)14-2-1-3-15(14)18(20-1
    7)11-4-6-12(21)7-5-11/h4-
    10,14-15,18,20-21H,1-3H2,
    (H2,19,22,23)/t14-,15+,18
    +/m0/s1;
    YTRNAPVVNQGWNF-HDMKZQKVSA-N    		 c1cc(ccc1C2C3CCCC3c4cc(ccc4N2)S(=O)(=O)N
    )O; c1cc(ccc1[C@@H]2[C@@H]3CCC[C@@H]3c4c
    c(ccc4N2)S(=O)(=O)N)O; N[S](=O)(=O)c1ccc
    2N[CH]([CH]3CCC[CH]3c2c1)c4ccc(O)cc4; N[
    S](=O)(=O)c1ccc2N[C@@H]([C@@H]3CCC[C@@H]
    3c2c1)c4ccc(O)cc4; NS(=O)(=O)c1ccc2NC(C3
    CCCC3c2c1)c1ccc(O)cc1    		 (3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
    41329 WVU 1 C12 H14 N2 O3 InChI=1S/C12H14N2O3/c15-1
    1-8-14(7-6-13-11)12(16)17
    -9-10-4-2-1-3-5-10/h1-5H,
    6-9H2,(H,13,15);
    BAHFPJFBMJTOPU-UHFFFAOYSA-N    		 O=C1CN(CCN1)C(=O)OCc2ccccc2; c1ccc(cc1)C
    OC(=O)N2CCNC(=O)C2    		 (phenylmethyl) 3-oxidanylidenepiperazine-1-carboxylate
    41330 WVV
    CHEMBL122977
    ZINC000002574076    		 4 C13 H9 F O2 InChI=1S/C13H9FO2/c14-12-
    7-2-1-6-11(12)9-4-3-5-10(
    8-9)13(15)16/h1-8H,(H,15,
    16);
    KJRAPRROUUCCPO-UHFFFAOYSA-N    		 c1ccc(c(c1)c2cccc(c2)C(=O)O)F; OC(=O)c1c
    ccc(c1)c2ccccc2F    		 3-(2-fluorophenyl)benzoic acid
    41331 WVW 2 C18 H20 N2 O3 S InChI=1S/C18H20N2O3S/c19-
    24(22,23)13-8-9-17-16(10-
    13)14-2-1-3-15(14)18(20-1
    7)11-4-6-12(21)7-5-11/h4-
    10,14-15,18,20-21H,1-3H2,
    (H2,19,22,23)/t14-,15+,18
    +/m1/s1;
    YTRNAPVVNQGWNF-VKJFTORMSA-N    		 c1cc(ccc1C2C3CCCC3c4cc(ccc4N2)S(=O)(=O)N
    )O; c1cc(ccc1[C@H]2[C@H]3CCC[C@H]3c4cc(c
    cc4N2)S(=O)(=O)N)O; N[S](=O)(=O)c1ccc2N[
    CH]([CH]3CCC[CH]3c2c1)c4ccc(O)cc4; N[S](
    =O)(=O)c1ccc2N[C@H]([C@H]3CCC[C@H]3c2c1)
    c4ccc(O)cc4; NS(=O)(=O)c1ccc2NC(C3CCCC3c
    2c1)c1ccc(O)cc1    		 (3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
    41332 WVY 1 C17 H19 N3 O3 InChI=1S/C17H19N3O3/c21-1
    6(23-12-14-3-1-8-18-17(14
    )22)11-13-4-6-15(7-5-13)2
    0-10-2-9-19-20/h2,4-7,9-1
    0,14H,1,3,8,11-12H2,(H,18
    ,22)/t14-/m0/s1;
    BBSKBVDQKLCENN-AWEZNQCLSA-N    		 c1cnn(c1)c2ccc(cc2)CC(=O)OC[C@@H]3CCCNC3
    =O; O=C(Cc1ccc(cc1)n2cccn2)OC[C@@H]3CCCN
    C3=O; c3nn(c2ccc(CC(OCC1C(NCCC1)=O)=O)cc
    2)cc3; O=C(Cc1ccc(cc1)n2cccn2)OC[CH]3CCC
    NC3=O; c1cnn(c1)c2ccc(cc2)CC(=O)OCC3CCCN
    C3=O    		 [(3S)-2-oxopiperidin-3-yl]methyl [4-(1H-pyrazol-1-yl)phenyl]acetate
    41333 WVZ 1 C15 H13 N O InChI=1S/C15H13NO/c17-14-
    10-12-8-4-5-9-13(12)15(16
    -14)11-6-2-1-3-7-11/h1-9,
    15H,10H2,(H,16,17)/t15-/m
    0/s1;
    IAOCKKZVKNCZPK-HNNXBMFYSA-N    		 O=C1Cc2ccccc2[CH](N1)c3ccccc3; O=C1Cc2cc
    ccc2[C@@H](N1)c3ccccc3; c1ccc(cc1)C2c3cc
    ccc3CC(=O)N2; c1ccc(cc1)[C@H]2c3ccccc3CC
    (=O)N2    		 (1~{S})-1-phenyl-2,4-dihydro-1~{H}-isoquinolin-3-one
    41334 WW0 2 C12 H16 N4 O2 InChI=1S/C12H16N4O2/c1-3-
    7(4-2)14-11(17)8-5-6-13-1
    0-9(8)15-12(18)16-10/h5-7
    H,3-4H2,1-2H3,(H,14,17)(H
    2,13,15,16,18);
    YCKAXCQPMUENML-UHFFFAOYSA-N    		 CCC(CC)NC(=O)c1ccnc2c1nc([nH]2)O; CCC(CC
    )NC(=O)c1ccnc2[nH]c(O)nc12; CCC(CC)NC(=O
    )c1ccnc2[NH]c(O)nc12    		 2-hydroxy-N-(pentan-3-yl)-3H-imidazo[4,5-b]pyridine-7-carboxamide
    41335 WW1 0 C12 H13 N5 S InChI=1S/C12H13N5S/c1-9(1
    0-5-3-2-4-6-10)7-18-12-16
    -15-11-13-8-14-17(11)12/h
    2-6,8-9H,7H2,1H3,(H,13,14
    ,15)/t9-/m0/s1;
    MWDGBNUBPZOQNW-VIFPVBQESA-N    		 CC(CSc1nnc2n1nc[nH]2)c3ccccc3; C[CH](CSc
    1nnc2[nH]cnn12)c3ccccc3; C[C@@H](CSc1nnc
    2n1nc[nH]2)c3ccccc3; C[C@@H](CSc1nnc2[nH
    ]cnn12)c3ccccc3; c3nc1n(c(nn1)SCC(c2cccc
    c2)C)n3    		 3-{[(2R)-2-phenylpropyl]sulfanyl}-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole
    41336 WW2 5 C7 H14 F O2 P InChI=1S/C7H14FO2P/c1-11(
    8,9)10-7-5-3-2-4-6-7/h7H,
    2-6H2,1H3/t11-/m0/s1;
    SNTRKUOVAPUGAY-NSHDSACASA-N    		 C[P@](=O)(OC1CCCCC1)F; C[P@](F)(=O)OC1CC
    CCC1; CP(=O)(OC1CCCCC1)F; C[P](F)(=O)OC1
    CCCCC1; O=P(F)(OC1CCCCC1)C    		 cyclohexyl (S)-methylphosphonofluoridoate;
    Cyclosarin
    41337 WW3
    ZINC000000080373    		 1 C12 H18 N4 O2 S InChI=1S/C12H18N4O2S/c13-
    19(17,18)12-7-5-11(6-8-12
    )14-15-16-9-3-1-2-4-10-16
    /h5-8H,1-4,9-10H2,(H2,13,
    17,18)/b15-14+;
    CIAKXEZVKQYCME-CCEZHUSRSA-N    		 c1cc(ccc1N=NN2CCCCCC2)S(=O)(=O)N; c1cc(c
    cc1/N=N/N2CCCCCC2)S(=O)(=O)N; O=S(=O)(N)
    c2ccc(/N=N/N1CCCCCC1)cc2; N[S](=O)(=O)c1
    ccc(cc1)N=NN2CCCCCC2    		 4-[(E)-azepan-1-yldiazenyl]benzenesulfonamide
    41338 WW4 1 C14 H15 N5 S InChI=1S/C14H15N5S/c1-3-1
    6-13-11(1)14(18-9-17-13)1
    9-5-2-10(8-19)7-12-15-4-6
    -20-12/h1,3-4,6,9-10H,2,5
    ,7-8H2,(H,16,17,18)/t10-/
    m1/s1;
    XUBYDFCDYPJZTA-SNVBAGLBSA-N    		 c1c[nH]c2c1c(ncn2)N3CC[C@@H](C3)Cc4nccs4
    ; c1c[nH]c2c1c(ncn2)N3CCC(C3)Cc4nccs4; n
    1ccc2c1ncnc2N4CCC(Cc3nccs3)C4; C1CN(C[CH
    ]1Cc2sccn2)c3ncnc4[nH]ccc34; C1CN(C[C@H]
    1Cc2sccn2)c3ncnc4[nH]ccc34    		 4-{(3R)-3-[(1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine
    41339 WW6
    ZINC000002169539    		 1 C15 H19 Cl N2 O2 S InChI=1S/C15H19ClN2O2S/c1
    6-14-8-4-7-13-12(14)6-5-9
    -15(13)21(19,20)18-11-3-1
    -2-10-17/h4-9,18H,1-3,10-
    11,17H2;
    SYLYAVTWUBDUGM-UHFFFAOYSA-N    		 NCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12; c1
    cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCN; NCCC
    CCNS(=O)(=O)c1cccc2c1cccc2Cl    		 N-(5-aminopentyl)-5-chloronaphthalene-1-sulfonamide
    41340 WW7
    CHEMBL41631
    DB04513
    ZINC000001649496    		 5 C16 H21 Cl N2 O2 S InChI=1S/C16H21ClN2O2S/c1
    7-15-9-5-8-14-13(15)7-6-1
    0-16(14)22(20,21)19-12-4-
    2-1-3-11-18/h5-10,19H,1-4
    ,11-12,18H2;
    IDEHCMNLNCJQST-UHFFFAOYSA-N    		 c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCN; O
    =S(=O)(c1cccc2c1cccc2Cl)NCCCCCCN; NCCCCC
    CN[S](=O)(=O)c1cccc2c(Cl)cccc12    		 N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE
    41341 WW8
    CHEMBL1236726
    ZINC000043199963    		 2 C35 H38 Cl2 N6 O InChI=1S/C35H38Cl2N6O/c1-
    40(2)17-7-18-41(3)28-16-1
    9-42(22-28)35(44)33-31(29
    -15-14-27(37)20-30(29)39-
    33)34-32(25-8-5-4-6-9-25)
    38-23-43(34)21-24-10-12-2
    6(36)13-11-24/h4-6,8-15,2
    0,23,28,39H,7,16-19,21-22
    H2,1-3H3/t28-/m0/s1;
    LWWQYOWAPGRPRH-NDEPHWFRSA-N    		 CN(C)CCCN(C)[CH]1CCN(C1)C(=O)c2[nH]c3cc(
    Cl)ccc3c2c4n(Cc5ccc(Cl)cc5)cnc4c6ccccc6;
    CN(C)CCCN(C)C1CCN(C1)C(=O)c2c(c3ccc(cc3
    [nH]2)Cl)c4c(ncn4Cc5ccc(cc5)Cl)c6ccccc6;
    C[N@@](CCCN(C)C)[C@H]1CCN(C1)C(=O)c2c(c
    3ccc(cc3[nH]2)Cl)c4c(ncn4Cc5ccc(cc5)Cl)c
    6ccccc6; CN(C)CCCN(C)[C@H]1CCN(C1)C(=O)c
    2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5)cnc
    4c6ccccc6    		 N-[(3S)-1-({6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indol-2-yl}carbonyl)pyrrolidin-3-yl]-N,N',N'-trimethylpropane-1,3-diamine
    41342 WW9 1 C17 H23 Cl N2 O2 S InChI=1S/C17H23ClN2O2S/c1
    8-16-10-6-9-15-14(16)8-7-
    11-17(15)23(21,22)20-13-5
    -3-1-2-4-12-19/h6-11,20H,
    1-5,12-13,19H2;
    YQJOLFJTZRVABX-UHFFFAOYSA-N    		 NCCCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12;
    NCCCCCCCNS(=O)(=O)c1cccc2c1cccc2Cl; c1cc
    2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCCN    		 N-(7-aminoheptyl)-5-chloronaphthalene-1-sulfonamide
    41343 WWB 0 C16 H20 N2 O2 InChI=1S/C16H20N2O2/c1-10
    (2)3-4-11-5-6-15-13(7-11)
    12(9-18-15)8-14(17)16(19)
    20/h3,5-7,9,14,18H,4,8,17
    H2,1-2H3,(H,19,20)/t14-/m
    0/s1;
    KYRHPEKHQPVXCJ-AWEZNQCLSA-N    		 CC(C)=CCc1ccc2[nH]cc(C[CH](N)C(O)=O)c2c1
    ; CC(C)=CCc1ccc2[nH]cc(C[C@H](N)C(O)=O)c
    2c1; O=C(O)C(N)Cc1c[NH]c2ccc(cc21)C\C=C(
    /C)C; CC(=CCc1ccc2c(c1)c(c[nH]2)CC(C(=O)
    O)N)C; CC(=CCc1ccc2c(c1)c(c[nH]2)C[C@@H]
    (C(=O)O)N)C    		 5-(3-methylbut-2-en-1-yl)-L-tryptophan
    41344 WWC 2 C10 H12 N6 O InChI=1S/C10H12N6O/c1-10(
    2-3-10)9(17)16-15-8-6-7(1
    2-4-11-6)13-5-14-8/h4-5H,
    2-3H2,1H3,(H,16,17)(H2,11
    ,12,13,14,15);
    NBIADPZZLKISOX-UHFFFAOYSA-N    		 CC1(CC1)C(=O)NNc1ncnc2nc[NH]c12; CC1(CC1
    )C(=O)NNc2c3c(nc[nH]3)ncn2; CC1(CC1)C(=O
    )NNc2ncnc3nc[nH]c23    		 1-methyl-N'-(7H-purin-6-yl)cyclopropane-1-carbohydrazide
    41345 WWF
    ZINC000030730133    		 1 C17 H29 N4 O8 P2 S InChI=1S/C17H28N4O8P2S/c1
    -10(2)7-14(22)17-21(9-13-
    8-19-12(4)20-16(13)18)11(
    3)15(32-17)5-6-28-31(26,2
    7)29-30(23,24)25/h8,10,14
    ,22H,5-7,9H2,1-4H3,(H4-,1
    8,19,20,23,24,25,26,27)/p
    +1/t14-/m1/s1;
    OZAWOYZVNPQFFO-CQSZACIVSA-O    		 Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(CC(C)C)O)CC
    OP(=O)(O)OP(=O)(O)O; Cc1c(sc([n+]1Cc2cnc
    (nc2N)C)[C@@H](CC(C)C)O)CCO[P@@](=O)(O)O
    P(=O)(O)O; CC(C)C[CH](O)c1sc(CCO[P](O)(=
    O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N; O
    =P(O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2cnc
    (nc2N)C)C(O)CC(C)C; CC(C)C[C@@H](O)c1sc(
    CCO[P@](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2c
    nc(C)nc2N    		 C2-1-HYDROXY-3-METHYL-BUTYL-THIAMIN
    41346 WWH 2 C18 H28 N6 O InChI=1S/C18H28N6O/c1-2-1
    4(24-15(25)9-8-13-6-4-3-5
    -7-13)10-19-17-16-18(21-1
    1-20-16)23-12-22-17/h11-1
    4H,2-10H2,1H3,(H,24,25)(H
    2,19,20,21,22,23)/t14-/m0
    /s1;
    YUSKQHZYIKIRME-AWEZNQCLSA-N    		 CC[C@@H](CNc1c2c([nH]cn2)ncn1)NC(=O)CCC3
    CCCCC3; CCC(NC(=O)CCC1CCCCC1)CNc1ncnc2[N
    H]cnc21; CC[CH](CNc1ncnc2[nH]cnc12)NC(=O
    )CCC3CCCCC3; CC[C@@H](CNc1ncnc2[nH]cnc12
    )NC(=O)CCC3CCCCC3; CCC(CNc1c2c([nH]cn2)n
    cn1)NC(=O)CCC3CCCCC3    		 3-cyclohexyl-N-{(2S)-1-[(9H-purin-6-yl)amino]butan-2-yl}propanamide
    41347 WWJ 1 C17 H22 N6 O InChI=1S/C17H22N6O/c1-3-1
    3-8-18-16-15(13)17(20-10-
    19-16)23-6-4-5-12(9-23)7-
    14-21-11(2)22-24-14/h8,10
    ,12H,3-7,9H2,1-2H3,(H,18,
    19,20)/t12-/m1/s1;
    AUNHHPCCLQISEV-GFCCVEGCSA-N    		 CCc1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)Cc4nc
    (no4)C; CCc1c[nH]c2ncnc(N3CCC[CH](C3)Cc4
    onc(C)n4)c12; c1(ncnc2c1c(CC)cn2)N3CCCC(
    C3)Cc4nc(C)no4; CCc1c[nH]c2ncnc(N3CCC[C@
    @H](C3)Cc4onc(C)n4)c12; CCc1c[nH]c2c1c(n
    cn2)N3CCCC(C3)Cc4nc(no4)C    		 5-ethyl-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine
    41348 WWL
    CHEMBL177166
    ZINC000028021832    		 1 C10 H9 N O4 S3 InChI=1S/C10H9NO4S3/c11-1
    8(14,15)10-7-6-9(16-10)17
    (12,13)8-4-2-1-3-5-8/h1-7
    H,(H2,11,14,15);
    TZFKMKMXMWYTNS-UHFFFAOYSA-N    		 N[S](=O)(=O)c1sc(cc1)[S](=O)(=O)c2ccccc2
    ; c1ccc(cc1)S(=O)(=O)c2ccc(s2)S(=O)(=O)N
    ; O=S(=O)(c1sc(cc1)S(=O)(=O)N)c2ccccc2    		 5-(phenylsulfonyl)thiophene-2-sulfonamide
    41349 WWN 1 C17 H26 N6 O InChI=1S/C17H26N6O/c1-2-1
    3(23-14(24)8-12-6-4-3-5-7
    -12)9-18-16-15-17(20-10-1
    9-15)22-11-21-16/h10-13H,
    2-9H2,1H3,(H,23,24)(H2,18
    ,19,20,21,22)/t13-/m0/s1;
    DESZZRQUGKNYDX-ZDUSSCGKSA-N    		 CC[CH](CNc1ncnc2nc[nH]c12)NC(=O)CC3CCCCC
    3; CC[C@@H](CNc1ncnc2nc[nH]c12)NC(=O)CC3
    CCCCC3; CCC(NC(=O)CC1CCCCC1)CNc1ncnc2nc[
    NH]c12; CCC(CNc1c2c(nc[nH]2)ncn1)NC(=O)C
    C3CCCCC3; CC[C@@H](CNc1c2c(nc[nH]2)ncn1)
    NC(=O)CC3CCCCC3    		 2-cyclohexyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}acetamide
    41350 WWO
    CHEMBL4085190
    ZINC000208946400    		 12 C15 H15 F3 N2 O5 S2 InChI=1S/C15H15F3N2O5S2/c
    16-10-11(17)15(26(22,23)7
    -6-21)13(12(18)14(10)27(1
    9,24)25)20-8-9-4-2-1-3-5-
    9/h1-5,20-21H,6-8H2,(H2,1
    9,24,25);
    OLTMJLATLWYQJF-UHFFFAOYSA-N    		 N[S](=O)(=O)c1c(F)c(F)c(c(NCc2ccccc2)c1F
    )[S](=O)(=O)CCO; O=S(=O)(c2c(F)c(F)c(c(F
    )c2NCc1ccccc1)S(=O)(=O)N)CCO; c1ccc(cc1)
    CNc2c(c(c(c(c2S(=O)(=O)CCO)F)F)S(=O)(=O)
    N)F    		 3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
    41351 WWP
    CHEMBL3228672
    ZINC000033814907    		 1 C13 H10 F3 N5 InChI=1S/C13H10F3N5/c14-1
    3(15,16)9-3-1-2-8(4-9)5-2
    1-7-20-11(17)10-12(21)19-
    6-18-10/h1-4,6-7H,5,17H2;
    XBJYKUQVYDSDTN-UHFFFAOYSA-N    		 c1(cc(C(F)(F)F)ccc1)CN3C=NC(=C2N=CN=C23)
    N; c1cc(cc(c1)C(F)(F)F)Cn2cnc(c-3ncnc23)
    N; Nc1ncn(Cc2cccc(c2)C(F)(F)F)c3ncnc13    		 3-{[3-(trifluoromethyl)phenyl]methyl}-3H-purin-6-amine
    41352 WWQ 8 C30 H34 N6 O3 InChI=1S/C30H34N6O3/c1-34
    -14-16-35(17-15-34)26-11-
    12-32-27(19-26)30(39)36-1
    3-3-5-24(20-36)29(38)33-2
    5-6-2-4-23(18-25)21-7-9-2
    2(10-8-21)28(31)37/h2,4,6
    -12,18-19,24H,3,5,13-17,2
    0H2,1H3,(H2,31,37)(H,33,3
    8)/t24-/m0/s1;
    KDJWESNUVQMZGH-DEOSSOPVSA-N    		 CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[C@@H](C3
    )C(=O)Nc4cccc(c4)c5ccc(cc5)C(=O)N; CN1CC
    N(CC1)c2ccnc(c2)C(=O)N3CCCC(C3)C(=O)Nc4c
    ccc(c4)c5ccc(cc5)C(=O)N; CN1CCN(CC1)c1cc
    (ncc1)C(=O)N1CCCC(C1)C(=O)Nc1cc(ccc1)c1c
    cc(cc1)C(N)=O; CN1CCN(CC1)c2ccnc(c2)C(=O
    )N3CCC[CH](C3)C(=O)Nc4cccc(c4)c5ccc(cc5)
    C(N)=O; CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[
    C@@H](C3)C(=O)Nc4cccc(c4)c5ccc(cc5)C(N)=
    O    		 (3S)-N-(4'-carbamoyl[1,1'-biphenyl]-3-yl)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]piperidine-3-carboxamide
    41353 WWR 1 C10 H10 N2 O InChI=1S/C10H10N2O/c13-10
    -11-6-7-12(10)8-9-4-2-1-3
    -5-9/h1-7H,8H2,(H,11,13);
    MDHGKJCKJNPZKA-UHFFFAOYSA-N    		 c1ccc(cc1)CN2C=CNC2=O; O=C1NC=CN1Cc2cccc
    c2    		 3-(phenylmethyl)-1~{H}-imidazol-2-one
    41354 WWS 1 C11 H9 Cl N6 InChI=1S/C11H9ClN6/c12-7-
    1-2-8(14-3-7)4-18-6-17-10
    (13)9-11(18)16-5-15-9/h1-
    3,5-6H,4,13H2;
    RILIKBFMMNNYNO-UHFFFAOYSA-N    		 c1cc(ncc1Cl)Cn2cnc(c-3ncnc23)N; Nc1ncn(C
    c2ccc(Cl)cn2)c3ncnc13; c1(ncc(cc1)Cl)CN3
    C=NC(=C2N=CN=C23)N    		 3-[(5-chloropyridin-2-yl)methyl]-3H-purin-6-amine
    41355 WWT 1 C10 H12 N4 O2 InChI=1S/C10H12N4O2/c1-2-
    4-12-9(15)6-3-5-11-8-7(6)
    13-10(16)14-8/h3,5H,2,4H2
    ,1H3,(H,12,15)(H2,11,13,1
    4,16);
    JAOVHLJGWXTEMD-UHFFFAOYSA-N    		 CCCNC(=O)c1ccnc2[NH]c(O)nc12; CCCNC(=O)c
    1ccnc2c1nc([nH]2)O; CCCNC(=O)c1ccnc2[nH]
    c(O)nc12    		 2-hydroxy-N-propyl-3H-imidazo[4,5-b]pyridine-7-carboxamide
    41356 WWU 1 C38 H42 N10 O9 InChI=1S/C38H42N10O9/c1-6
    -23-31(56-19(3)41-23)35(5
    2)45-37-43-25-15-21(33(39
    )50)17-27(54-5)29(25)47(3
    7)11-8-9-12-48-30-26(16-2
    2(34(40)51)18-28(30)55-14
    -10-13-49)44-38(48)46-36(
    53)32-24(7-2)42-20(4)57-3
    2/h8-9,15-18,49H,6-7,10-1
    4H2,1-5H3,(H2,39,50)(H2,4
    0,51)(H,43,45,52)(H,44,46
    ,53)/b9-8+;
    KOGNEAQPTHRJQM-CMDGGOBGSA-N    		 CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2C/C=C
    /Cn4c5c(cc(cc5OCCCO)C(=O)N)nc4NC(=O)c6c(
    nc(o6)C)CC)OC)C(=O)N; CCc1nc(C)oc1C(=O)N
    c1nc2cc(cc(OCCCO)c2n1C\C=C\Cn1c2c(OC)cc(
    cc2nc1NC(=O)c1oc(C)nc1CC)C(N)=O)C(N)=O;
    CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CC
    n4c5c(cc(cc5OCCCO)C(=O)N)nc4NC(=O)c6c(nc
    (o6)C)CC)OC)C(=O)N; CCc1nc(C)oc1C(=O)Nc2
    nc3cc(cc(OC)c3n2CC=CCn4c(NC(=O)c5oc(C)nc
    5CC)nc6cc(cc(OCCCO)c46)C(N)=O)C(N)=O; CC
    c1nc(C)oc1C(=O)Nc2nc3cc(cc(OC)c3n2C/C=C/
    Cn4c(NC(=O)c5oc(C)nc5CC)nc6cc(cc(OCCCO)c
    46)C(N)=O)C(N)=O    		 1-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazole-5-carboxamide
    41357 WWV
    CHEMBL1615280    		 1 C16 H19 N3 O3 S InChI=1S/C16H19N3O3S/c1-1
    1(2)14-5-3-4-6-15(14)19-1
    6(20)18-12-7-9-13(10-8-12
    )23(17,21)22/h3-11H,1-2H3
    ,(H2,17,21,22)(H2,18,19,2
    0);
    NCAVVYYIUQIEED-UHFFFAOYSA-N    		 CC(C)c1ccccc1NC(=O)Nc2ccc(cc2)S(=O)(=O)N
    ; CC(C)c1ccccc1NC(=O)Nc2ccc(cc2)[S](N)(=
    O)=O; O=S(=O)(N)c2ccc(NC(=O)Nc1ccccc1C(C
    )C)cc2    		 4-({[2-(1-methylethyl)phenyl]carbamoyl}amino)benzenesulfonamide
    41358 WWX
    ZINC000231128583    		 11 C22 H21 F3 N2 O6 S2 InChI=1S/C22H21F3N2O6S2/c
    23-15-16(24)22(34(30,31)1
    2-11-28)19(17(25)21(15)35
    (26,32)33)27-18(13-7-3-1-
    4-8-13)20(29)14-9-5-2-6-1
    0-14/h1-10,18,20,27-29H,1
    1-12H2,(H2,26,32,33)/t18-
    ,20+/m1/s1;
    ZOZJONWJZVJBCD-QUCCMNQESA-N    		 c1ccc(cc1)[C@H]([C@H](c2ccccc2)O)Nc3c(c(
    c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F; N[S
    ](=O)(=O)c1c(F)c(F)c(c(N[CH]([CH](O)c2cc
    ccc2)c3ccccc3)c1F)[S](=O)(=O)CCO; N[S](=
    O)(=O)c1c(F)c(F)c(c(N[C@@H]([C@@H](O)c2c
    cccc2)c3ccccc3)c1F)[S](=O)(=O)CCO; O=S(=
    O)(c3c(F)c(F)c(c(F)c3NC(c1ccccc1)C(O)c2c
    cccc2)S(=O)(=O)N)CCO; c1ccc(cc1)C(C(c2cc
    ccc2)O)Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=
    O)(=O)N)F    		 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
    41359 WWZ
    CHEMBL1615281
    ZINC000001752601    		 4 C13 H12 F N3 O3 S InChI=1S/C13H12FN3O3S/c14
    -9-1-3-10(4-2-9)16-13(18)
    17-11-5-7-12(8-6-11)21(15
    ,19)20/h1-8H,(H2,15,19,20
    )(H2,16,17,18);
    YJQZNWPYLCNRLP-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
    ; O=S(=O)(N)c2ccc(NC(=O)Nc1ccc(F)cc1)cc2
    ; c1cc(ccc1NC(=O)Nc2ccc(cc2)S(=O)(=O)N)F    		 4-{[(4-fluorophenyl)carbamoyl]amino}benzenesulfonamide
    41360 WX0 1 C23 H22 F3 N5 O InChI=1S/C23H22F3N5O/c1-1
    3-9-22(10-13,21-29-27-12-
    31(21)3)15-6-4-5-14(7-15)
    16-8-17-18(23(24,25)26)11
    -30(2)19(17)28-20(16)32/h
    4-8,11-13H,9-10H2,1-3H3,(
    H,28,32)/t13-,22+;
    QPXAPWFYSQHTAQ-NHPVSCMHSA-N    		 CC1CC(C1)(c2cccc(c2)C3=Cc4c(cn(c4NC3=O)C
    )C(F)(F)F)c5nncn5C; C[CH]1C[C](C1)(c2ccc
    c(c2)C3=Cc4c(NC3=O)n(C)cc4C(F)(F)F)c5nnc
    n5C; C[C@@H]1C[C@](C1)(c2cccc(c2)C3=Cc4c
    (NC3=O)n(C)cc4C(F)(F)F)c5nncn5C    		 1-methyl-5-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-(trifluoromethyl)-7H-pyrrolo[2,3-b]pyridin-6-one
    41361 WX4 1 C14 H17 N7 O InChI=1S/C14H17N7O/c22-8-
    10-6-21(19-18-10)11-2-1-5
    -20(7-11)14-12-3-4-15-13(
    12)16-9-17-14/h3-4,6,9,11
    ,22H,1-2,5,7-8H2,(H,15,16
    ,17)/t11-/m1/s1;
    ASNUGOSBOWLSJV-LLVKDONJSA-N    		 c1c[nH]c2c1c(ncn2)N3CCCC(C3)n4cc(nn4)CO;
    C3CN(c2c1ccnc1ncn2)CC(C3)n4cc(CO)nn4; c
    1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)n4cc(nn4)
    CO; OCc1cn(nn1)[CH]2CCCN(C2)c3ncnc4[nH]c
    cc34; OCc1cn(nn1)[C@@H]2CCCN(C2)c3ncnc4[
    nH]ccc34    		 {1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol
    41362 WX5
    ZINC000584905743    		 1 C26 H35 Cl N6 O5 S InChI=1S/C26H35ClN6O5S/c2
    7-21-11-10-19(16-34)20(14
    -21)15-31-24(35)23-9-5-13
    -33(23)25(36)22(8-4-12-30
    -26(28)29)32-39(37,38)17-
    18-6-2-1-3-7-18/h1-3,6-7,
    10-11,14,22-23,32,34H,4-5
    ,8-9,12-13,15-17H2,(H,31,
    35)(H4,28,29,30)/t22-,23+
    /m1/s1;
    LWHZTVPXBHYWTP-PKTZIBPZSA-N    		 c1ccc(cc1)CS(=O)(=O)NC(CCCNC(=N)N)C(=O)N
    2CCCC2C(=O)NCc3cc(ccc3CO)Cl; [H]/N=C(\N)
    /NCCC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(c
    cc2CO)Cl)NS(=O)(=O)Cc3ccccc3; NC(=N)NCCC
    [CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH
    ]2C(=O)NCc3cc(Cl)ccc3CO; NC(=N)NCCC[C@@H
    ](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2
    C(=O)NCc3cc(Cl)ccc3CO    		 (2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
    41363 WX6 1 C13 H16 N4 O2 InChI=1S/C13H16N4O2/c18-1
    2(17-7-3-1-2-4-8-17)9-5-6
    -14-11-10(9)15-13(19)16-1
    1/h5-6H,1-4,7-8H2,(H2,14,
    15,16,19);
    VRIFLYXZFJUMPV-UHFFFAOYSA-N    		 O=C(c1ccnc2[NH]c(O)nc21)N1CCCCCC1; c1cnc
    2c(c1C(=O)N3CCCCCC3)nc([nH]2)O; Oc1[nH]c
    2nccc(C(=O)N3CCCCCC3)c2n1    		 (azepan-1-yl)(2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)methanone
    41364 WX7 1 C13 H14 N6 O2 InChI=1S/C13H14N6O2/c20-1
    3-18-17-12(21-13)8-2-1-5-
    19(6-8)11-9-3-4-14-10(9)1
    5-7-16-11/h3-4,7-8H,1-2,5
    -6H2,(H,18,20)(H,14,15,16
    )/t8-/m1/s1;
    FSJZPCQWTVULBE-MRVPVSSYSA-N    		 c1c[nH]c2c1c(ncn2)N3CCCC(C3)C4=NNC(=O)O4
    ; c1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)C4=NNC
    (=O)O4; O=C1NN=C(O1)[CH]2CCCN(C2)c3ncnc4
    [nH]ccc34; C4N(c2c1c(ncc1)ncn2)CC(C3=NNC
    (O3)=O)CC4; O=C1NN=C(O1)[C@@H]2CCCN(C2)c
    3ncnc4[nH]ccc34    		 5-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one
    41365 WX8 1 C36 H39 N11 O8 InChI=1S/C36H39N11O8/c1-5
    -22-28(54-18(3)40-22)33(5
    1)44-35-42-24-14-20(30(37
    )49)16-26(53-13-9-12-48)2
    7(24)46(35)10-7-8-11-47-3
    2-25(15-21(17-39-32)31(38
    )50)43-36(47)45-34(52)29-
    23(6-2)41-19(4)55-29/h7-8
    ,14-17,48H,5-6,9-13H2,1-4
    H3,(H2,37,49)(H2,38,50)(H
    ,42,44,51)(H,43,45,52)/b8
    -7+;
    BSDFGBNCRMMRDC-BQYQJAHWSA-N    		 CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CC
    n4c5c(cc(cn5)C(=O)N)nc4NC(=O)c6c(nc(o6)C
    )CC)OCCCO)C(=O)N; CCc1c(oc(n1)C)C(=O)Nc2
    nc3cc(cc(c3n2C/C=C/Cn4c5c(cc(cn5)C(=O)N)
    nc4NC(=O)c6c(nc(o6)C)CC)OCCCO)C(=O)N; CC
    c1nc(C)oc1C(=O)Nc2nc3cc(cnc3n2C\C=C\Cn4c
    (NC(=O)c5oc(C)nc5CC)nc6cc(cc(OCCCO)c46)C
    (N)=O)C(N)=O; CCc1nc(C)oc1C(=O)Nc1nc2cc(
    cnc2n1C\C=C\Cn1c2c(OCCCO)cc(cc2nc1NC(=O)
    c1oc(C)nc1CC)C(N)=O)C(N)=O; CCc1nc(C)oc1
    C(=O)Nc2nc3cc(cnc3n2CC=CCn4c(NC(=O)c5oc(
    C)nc5CC)nc6cc(cc(OCCCO)c46)C(N)=O)C(N)=O    		 3-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-3H-imidazo[4,5-b]pyridine-6-carboxamide
    41366 WX9 1 C26 H27 F3 N6 O InChI=1S/C26H27F3N6O/c1-1
    6-10-25(11-16,24-32-30-15
    -33(24)3)20-7-5-6-18(8-20
    )22-9-21(26(27,28)29)14-3
    5(23(22)36)17(2)19-12-31-
    34(4)13-19/h5-9,12-17H,10
    -11H2,1-4H3/t16-,17-,25+/
    m0/s1;
    QRNMXYQPWPALPI-XOWTYJCDSA-N    		 C[CH]1C[C](C1)(c2cccc(c2)C3=CC(=CN([CH](
    C)c4cnn(C)c4)C3=O)C(F)(F)F)c5nncn5C; CC1
    CC(C1)(c2cccc(c2)C3=CC(=CN(C3=O)C(C)c4cn
    n(c4)C)C(F)(F)F)c5nncn5C; CC1CC(C1)(c2cc
    cc(c2)C3=CC(=CN(C3=O)[C@@H](C)c4cnn(c4)C
    )C(F)(F)F)c5nncn5C; C[C@@H]1C[C@](C1)(c2
    cccc(c2)C3=CC(=CN([C@@H](C)c4cnn(C)c4)C3
    =O)C(F)(F)F)c5nncn5C    		 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one
    41367 WXA 1 C14 H20 N4 O2 S InChI=1S/C14H20N4O2S/c1-3
    -10-7-15-13-12(10)14(17-9
    -16-13)18-6-4-5-11(8-18)2
    1(2,19)20/h7,9,11H,3-6,8H
    2,1-2H3,(H,15,16,17)/t11-
    /m1/s1;
    KOOLXXAPHSXXFR-LLVKDONJSA-N    		 CCc1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)S(=O)(
    =O)C; CCc1c[nH]c2ncnc(N3CCC[CH](C3)[S](C
    )(=O)=O)c12; CCc1c[nH]c2ncnc(N3CCC[C@H](
    C3)[S](C)(=O)=O)c12; C1CCC(CN1c3c2c(CC)c
    nc2ncn3)S(C)(=O)=O; CCc1c[nH]c2c1c(ncn2)
    N3CCCC(C3)S(=O)(=O)C    		 5-ethyl-4-[(3R)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
    41368 WXB 1 C14 H16 N4 O3 InChI=1S/C14H16N4O3/c19-1
    2-10-7-9(8-15-11(10)16-14
    (21)17-12)13(20)18-5-3-1-
    2-4-6-18/h7-8H,1-6H2,(H2,
    15,16,17,19,21);
    CEJLELZDXLZHDJ-UHFFFAOYSA-N    		 O=C1NC(=O)c2cc(cnc2N1)C(=O)N3CCCCCC3; O=
    C(c1cc2C(=O)NC(=O)Nc2nc1)N1CCCCCC1; c1c(
    cnc2c1C(=O)NC(=O)N2)C(=O)N3CCCCCC3    		 6-(azepane-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
    41369 WXC 2 C8 H9 N3 O InChI=1S/C8H9N3O/c9-8-10-
    4-5-6(11-8)2-1-3-7(5)12/h
    4H,1-3H2,(H2,9,10,11);
    ZXWJMLMXKMSYTP-UHFFFAOYSA-N    		 c1c2c(nc(n1)N)CCCC2=O; Nc1ncc2C(=O)CCCc2
    n1    		 2-azanyl-7,8-dihydro-6~{H}-quinazolin-5-one
    41370 WXD 1 C14 H20 N4 O2 S InChI=1S/C14H20N4O2S/c1-3
    -10-7-15-13-12(10)14(17-9
    -16-13)18-6-4-5-11(8-18)2
    1(2,19)20/h7,9,11H,3-6,8H
    2,1-2H3,(H,15,16,17)/t11-
    /m0/s1;
    KOOLXXAPHSXXFR-NSHDSACASA-N    		 CCc1c[nH]c2ncnc(N3CCC[CH](C3)[S](C)(=O)=
    O)c12; CCc1c[nH]c2c1c(ncn2)N3CCC[C@@H](C
    3)S(=O)(=O)C; CCc1c[nH]c2ncnc(N3CCC[C@@H
    ](C3)[S](C)(=O)=O)c12; c3(N1CCCC(C1)S(C)
    (=O)=O)c2c(CC)cnc2ncn3; CCc1c[nH]c2c1c(n
    cn2)N3CCCC(C3)S(=O)(=O)C    		 5-ethyl-4-[(3S)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
    41371 WXF 1 C12 H14 N4 O3 InChI=1S/C12H14N4O3/c1-7-
    6-16(4-5-19-7)11(17)8-2-3
    -13-10-9(8)14-12(18)15-10
    /h2-3,7H,4-6H2,1H3,(H2,13
    ,14,15,18)/t7-/m1/s1;
    HZXBKRVXTGQUNC-SSDOTTSWSA-N    		 CC1CN(CCO1)C(=O)c1ccnc2[NH]c(O)nc21; CC1
    CN(CCO1)C(=O)c2ccnc3c2nc([nH]3)O; C[C@@H
    ]1CN(CCO1)C(=O)c2ccnc3c2nc([nH]3)O; C[CH
    ]1CN(CCO1)C(=O)c2ccnc3[nH]c(O)nc23; C[C@
    @H]1CN(CCO1)C(=O)c2ccnc3[nH]c(O)nc23    		 (2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)[(2R)-2-methylmorpholin-4-yl]methanone
    41372 WXG 1 C11 H13 N5 O S InChI=1S/C11H13N5OS/c17-8
    -2-1-3-16(8)4-5-18-11-9-1
    0(13-6-12-9)14-7-15-11/h6
    -7H,1-5H2,(H,12,13,14,15);
    OYAIJZAKIFCNCV-UHFFFAOYSA-N    		 O=C1CCCN1CCSc2ncnc3[nH]cnc23; c1[nH]c2c(
    n1)c(ncn2)SCCN3CCCC3=O; c1(ncnc2ncnc12)S
    CCN3C(=O)CCC3    		 1-{2-[(9H-purin-6-yl)sulfanyl]ethyl}pyrrolidin-2-one
    41373 WXH 2 C19 H17 F3 N4 O S InChI=1S/C19H17F3N4OS/c20
    -19(21,22)10-25-18(27)16-
    6-14(9-28-16)13-4-12-5-15
    (26-17(12)24-8-13)11-2-1-
    3-23-7-11/h2,4-6,8-9,23H,
    1,3,7,10H2,(H,24,26)(H,25
    ,27);
    BEWNDCDAXDFYBH-UHFFFAOYSA-N    		 FC(F)(F)CNC(=O)c1scc(c1)c2cnc3[nH]c(cc3c
    2)C4=CCCNC4; FC(F)(F)CNC(=O)c1cc(cs1)c1c
    nc2[NH]c(cc2c1)C1=CCCNC1; c1c2cc([nH]c2n
    cc1c3cc(sc3)C(=O)NCC(F)(F)F)C4=CCCNC4    		 (4P)-4-[(2P)-2-(1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
    41374 WXJ 1 C14 H12 N6 O InChI=1S/C14H12N6O/c15-7-
    10-1-3-11(4-2-10)21-6-5-2
    0-9-19-13(16)12-14(20)18-
    8-17-12/h1-4,8-9H,5-6,16H
    2;
    CBAGAAVPVKUMPM-UHFFFAOYSA-N    		 Nc1ncn(CCOc2ccc(cc2)C#N)c3ncnc13; c1cc(c
    cc1C#N)OCCn2cnc(c-3ncnc23)N; c3c(OCCN1C=
    2C(=C(N)N=C1)N=CN=2)ccc(c3)C#N    		 4-[2-(6-amino-3H-purin-3-yl)ethoxy]benzonitrile
    41375 WXK 1 C11 H12 N4 O4 S InChI=1S/C11H12N4O4S/c1-1
    1(2-3-11)15-20(18,19)6-4-
    7-8(12-5-6)13-10(17)14-9(
    7)16/h4-5,15H,2-3H2,1H3,(
    H2,12,13,14,16,17);
    CSGYXQGPYNFEFB-UHFFFAOYSA-N    		 CC1(CC1)N[S](=O)(=O)c2cnc3NC(=O)NC(=O)c3
    c2; CC1(CC1)NS(=O)(=O)c1cnc2NC(=O)NC(=O)
    c2c1; CC1(CC1)NS(=O)(=O)c2cc3c(nc2)NC(=O
    )NC3=O    		 N-(1-methylcyclopropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-sulfonamide
    41376 WXL 1 C18 H19 Cl N6 O4 P InChI=1S/C18H18ClN6O4P/c1
    9-12-3-4-14-11(7-12)8-13(
    21-14)9-25-10-24(5-1-2-6-
    30(27,28)29)16-15(25)17(2
    6)23-18(20)22-16/h1-4,7-8
    ,10,21H,5-6,9H2,(H4-,20,2
    2,23,26,27,28,29)/p+1/b2-
    1-;
    JSTMWLOUXSFOCX-UPHRSURJSA-O    		 NC1=Nc2c(n(Cc3[nH]c4ccc(Cl)cc4c3)c[n+]2C
    \C=C/C[P](O)(O)=O)C(=O)N1; c1cc2c(cc1Cl)
    cc([nH]2)Cn3c[n+](c4c3C(=O)NC(=N4)N)CC=C
    CP(=O)(O)O; NC1=Nc2c(n(Cc3[nH]c4ccc(Cl)c
    c4c3)c[n+]2CC=CC[P](O)(O)=O)C(=O)N1; O=P
    (O)(O)C\C=C/C[n+]1cn(Cc2cc3cc(Cl)ccc3[NH
    ]2)c2C(=O)NC(N)=Nc21; c1cc2c(cc1Cl)cc([n
    H]2)Cn3c[n+](c4c3C(=O)NC(=N4)N)C/C=C\CP(
    =O)(O)O    		 [(~{Z})-4-[2-azanyl-7-[(5-chloranyl-1~{H}-indol-2-yl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]but-2-enyl]phosphonic acid
    41377 WXM 2 C12 H17 B N O6 S InChI=1S/C12H17BNO6S/c15-
    11(7-9-2-1-5-21-9)14-10-4
    -3-8(6-12(16)17)20-13(10,
    18)19/h1-2,5,8,10,18-19H,
    3-4,6-7H2,(H,14,15)(H,16,
    17)/q-1/t8-,10-/m0/s1;
    ZHOJKQMRDCUTLH-WPRPVWTQSA-N    		 [B-]1(C(CCC(O1)CC(=O)O)NC(=O)Cc2cccs2)(O
    )O; OC(=O)C[CH]1CC[CH](NC(=O)Cc2sccc2)[B
    -](O)(O)O1; [B-]1([C@H](CC[C@H](O1)CC(=O
    )O)NC(=O)Cc2cccs2)(O)O; OC(=O)C[C@@H]1CC
    [C@H](NC(=O)Cc2sccc2)[B-](O)(O)O1    		 2-[(3~{R},6~{S})-2,2-bis(oxidanyl)-3-(2-thiophen-2-ylethanoylamino)-1-oxa-2-boranuidacyclohex-6-yl]ethanoic acid
    41378 WXO 1 C13 H16 N4 O4 S InChI=1S/C13H16N4O4S/c18-
    12-10-7-9(8-14-11(10)15-1
    3(19)16-12)22(20,21)17-5-
    3-1-2-4-6-17/h7-8H,1-6H2,
    (H2,14,15,16,18,19);
    LLNQFWFHQRNMTN-UHFFFAOYSA-N    		 O=C1NC(=O)c2cc(cnc2N1)[S](=O)(=O)N3CCCCC
    C3; c1c(cnc2c1C(=O)NC(=O)N2)S(=O)(=O)N3C
    CCCCC3; O=S(=O)(c1cc2C(=O)NC(=O)Nc2nc1)N
    1CCCCCC1    		 6-(azepane-1-sulfonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
    41379 WXP 5 C38 H24 Fe N4 InChI=1S/C38H24N4.Fe/c1-4
    -10-25(11-5-1)36-30-18-16
    -28(39-30)24-29-17-19-31(
    40-29)37(26-12-6-2-7-13-2
    6)33-21-23-35(42-33)38(27
    -14-8-3-9-15-27)34-22-20-
    32(36)41-34;/h1-24H;/q-2;
    +2/b28-24-,29-24-,36-30-,
    36-32-,37-31-,37-33-,38-3
    4-,38-35-;;
    RLGQLJRFCYPMST-ZBSPJBKZSA-N    		 c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C
    =C8[N]5=C(C=C8)C(=C9N6C(=C4c1ccccc1)C=C9
    )c1ccccc1; [Fe]1n2c3ccc2C(=C4C=CC(=N4)C(
    =C5C=CC(=C(c6ccccc6)C7=NC(=C3)C=C7)[N]15
    )c8ccccc8)c9ccccc9; [Fe]1n2c3ccc2C(=C4C=
    CC(=N4)C(=C5C=CC(=C(c6ccccc6)C7=NC(=C3)C
    =C7)[N@]15)c8ccccc8)c9ccccc9    		 5,10,15-Triphenylporphyrin cpntaining FE
    41380 WXQ 2 C23 H21 N5 O2 InChI=1S/C23H21N5O2/c1-4-
    18(29)27-16-9-5-15(6-10-1
    6)21-19(14-7-11-17(30-3)1
    2-8-14)20-22(24)25-13-26-
    23(20)28(21)2/h4-13H,1H2,
    2-3H3,(H,27,29)(H2,24,25,
    26);
    PVEZIQYTTJVILM-UHFFFAOYSA-N    		 C=CC(=O)Nc1ccc(cc1)c1c(c2c(N)ncnc2n1C)c1
    ccc(OC)cc1; COc1ccc(cc1)c2c(n(C)c3ncnc(N
    )c23)c4ccc(NC(=O)C=C)cc4; Cn1c(c(c2c1ncn
    c2N)c3ccc(cc3)OC)c4ccc(cc4)NC(=O)C=C    		 N-{4-[4-amino-5-(4-methoxyphenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}prop-2-enamide
    41381 WXS
    ZINC000222377450    		 1 C10 H8 N4 O3 S InChI=1S/C10H8N4O3S/c1-5-
    6(17-10(15)16-5)2-18-9-7-
    8(12-3-11-7)13-4-14-9/h3-
    4H,2H2,1H3,(H,11,12,13,14
    );
    IKONPSAKEQUJQO-UHFFFAOYSA-N    		 CC1=C(OC(=O)O1)CSc2c3c([nH]cn3)ncn2; CC1
    =C(CSc2ncnc3[nH]cnc23)OC(=O)O1; c2(c1c(n
    cn1)ncn2)SCC3=C(C)OC(=O)O3    		 4-methyl-5-{[(9H-purin-6-yl)sulfanyl]methyl}-2H-1,3-dioxol-2-one
    41382 WXT 1 C16 H24 N6 O InChI=1S/C16H24N6O/c1-10(
    2)11(7-17-15(23)16(3)5-4-
    6-16)22-14-12-13(19-8-18-
    12)20-9-21-14/h8-11H,4-7H
    2,1-3H3,(H,17,23)(H2,18,1
    9,20,21,22)/t11-/m1/s1;
    RZITUVZKCFWKQP-LLVKDONJSA-N    		 CC(C)C(CNC(=O)C1(CCC1)C)Nc2c3c([nH]cn3)n
    cn2; CC(C)[C@@H](CNC(=O)C1(CCC1)C)Nc2c3c
    ([nH]cn3)ncn2; CC(C)[C@@H](CNC(=O)C1(C)C
    CC1)Nc2ncnc3[nH]cnc23; CC1(CCC1)C(=O)NCC
    (Nc1ncnc2[NH]cnc21)C(C)C; CC(C)[CH](CNC(
    =O)C1(C)CCC1)Nc2ncnc3[nH]cnc23    		 1-methyl-N-{(2S)-3-methyl-2-[(9H-purin-6-yl)amino]butyl}cyclobutane-1-carboxamide
    41383 WXU 2 C5 H8 O4 InChI=1S/C5H8O4/c1-5(2,9)
    3(6)4(7)8/h9H,1-2H3,(H,7,
    8);
    DNOPJXBPONYBLB-UHFFFAOYSA-N    		 CC(C)(C(=O)C(=O)O)O; CC(C)(O)C(=O)C(O)=O
    ; O=C(O)C(=O)C(C)(C)O    		 3-hydroxy-3-methyl-2-oxobutanoic acid
    41384 WXV
    ZINC000058650792    		 2 C18 H23 N7 O3 S InChI=1S/C18H23N7O3S/c1-1
    9-17(26)15-13-5-4-11-10-2
    0-18(22-14(11)16(13)24(2)
    23-15)21-12-6-8-25(9-7-12
    )29(3,27)28/h4-5,10,12H,6
    -9H2,1-3H3,(H,19,26)(H,20
    ,21,22);
    MIDIIMBLQHSLFO-UHFFFAOYSA-N    		 CNC(=O)c1c2ccc3cnc(nc3c2n(n1)C)NC4CCN(CC
    4)S(=O)(=O)C; O=S(=O)(N4CCC(Nc3nc2c1n(nc
    (C(=O)NC)c1ccc2cn3)C)CC4)C; CNC(=O)c1nn(
    C)c2c1ccc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc
    23    		 N,1-DIMETHYL-8-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
    41385 WXW 1 C46 H54 N6 O7 InChI=1S/C46H54N6O7/c1-3-
    58-39-16-10-15-34-28-48-3
    5-21-17-31(18-22-35)26-37
    (44(55)47-2)50-45(56)38(2
    5-30-11-6-4-7-12-30)51-46
    (57)42(33-13-8-5-9-14-33)
    52-40(53)27-32-19-23-36(2
    4-20-32)49-41(54)29-59-43
    (34)39/h4-18,21-22,32,36-
    38,42,48H,3,19-20,23-29H2
    ,1-2H3,(H,47,55)(H,49,54)
    (H,50,56)(H,51,57)(H,52,5
    3)/t32-,36-,37-,38+,42+/m
    0/s1;
    SRUXQNNPEVMXJL-OPWBMBNNSA-N    		 CCOc1cccc2CNc3ccc(C[C@H](NC(=O)[C@@H](Cc
    4ccccc4)NC(=O)[C@@H](NC(=O)CC5CCC(CC5)NC
    (=O)COc12)c6ccccc6)C(=O)NC)cc3; CCOc1ccc
    c2c1OCC(=O)NC3CCC(CC3)CC(=O)NC(C(=O)NC(C
    (=O)NC(Cc4ccc(cc4)NC2)C(=O)NC)Cc5ccccc5)
    c6ccccc6; CCOc1cccc2CNc3ccc(C[CH](NC(=O)
    [CH](Cc4ccccc4)NC(=O)[CH](NC(=O)CC5CCC(C
    C5)NC(=O)COc12)c6ccccc6)C(=O)NC)cc3; CCO
    c1cccc2c1OCC(=O)NC3CCC(CC3)CC(=O)N[C@H](
    C(=O)N[C@@H](C(=O)N[C@@H](Cc4ccc(cc4)NC2
    )C(=O)NC)Cc5ccccc5)c6ccccc6    		 (13S,16R,19S)-16-benzyl-43-ethoxy-N-methyl-7,11,14,17-tetraoxo-13-phenyl-5-oxa-2,8,12,15,18-pentaaza-1(1,4),4(1,2)-dibenzena-9(1,4)-cyclohexanacycloicosaphane-19-carboxamide;
    4-O-BETA-METHYL-D-GLUCOPYRANOSYL CELLOBIONOLACTAM OXIME
    41386 WXX 1 C18 H28 N6 O InChI=1S/C18H28N6O/c1-2-1
    4(23-17-15-11-22-24-18(15
    )21-12-20-17)10-19-16(25)
    9-8-13-6-4-3-5-7-13/h11-1
    4H,2-10H2,1H3,(H,19,25)(H
    2,20,21,22,23,24)/t14-/m1
    /s1;
    HCXYCGJASBHJRP-CQSZACIVSA-N    		 CCC(CNC(=O)CCC1CCCCC1)Nc2c3cn[nH]c3ncn2;
    CC[C@H](CNC(=O)CCC1CCCCC1)Nc2c3cn[nH]c3
    ncn2; CC[C@H](CNC(=O)CCC1CCCCC1)Nc2ncnc3
    [nH]ncc23; CC[CH](CNC(=O)CCC1CCCCC1)Nc2n
    cnc3[nH]ncc23; CCC(CNC(=O)CCC1CCCCC1)Nc1
    ncnc2[NH]ncc12    		 3-cyclohexyl-N-{(2R)-2-[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]butyl}propanamide
    41387 WXY 1 C16 H20 N4 O InChI=1S/C16H20N4O/c21-15
    (13-12-5-9-17-14(12)19-11
    -18-13)20-10-4-8-16(20)6-
    2-1-3-7-16/h5,9,11H,1-4,6
    -8,10H2,(H,17,18,19);
    VQJWUFYETGKQGL-UHFFFAOYSA-N    		 O=C(N1CCCC12CCCCC2)c3ncnc4[nH]ccc34; c1c
    [nH]c2c1c(ncn2)C(=O)N3CCCC34CCCCC4; C4CC
    C3(CCCN3C(c2c1c(ncc1)ncn2)=O)CC4    		 (1-azaspiro[4.5]decan-1-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
    41388 WXZ 1 C17 H15 Cl O2 InChI=1S/C17H15ClO2/c18-1
    4-8-6-11(7-9-14)13-5-4-12
    -2-1-3-15(17(19)20)16(12)
    10-13/h4-10,15H,1-3H2,(H,
    19,20)/t15-/m1/s1;
    HMSUYCUFTVOQJG-OAHLLOKOSA-N    		 OC(=O)[CH]1CCCc2ccc(cc12)c3ccc(Cl)cc3; O
    C(=O)[C@@H]1CCCc2ccc(cc12)c3ccc(Cl)cc3;
    c1cc(ccc1c2ccc3c(c2)C(CCC3)C(=O)O)Cl; c1
    cc(ccc1c2ccc3c(c2)[C@@H](CCC3)C(=O)O)Cl;
    Clc1ccc(cc1)c1ccc2CCCC(c2c1)C(=O)O    		 (1R)-7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
    41389 WY0 7 C20 H19 N3 O4 InChI=1S/C20H19N3O4/c1-2-
    13-18(24)23(19(25)22-13)1
    2-6-7-16(21-10-12)27-15-5
    -3-4-14-17(15)20(8-9-20)1
    1-26-14/h3-7,10,13H,2,8-9
    ,11H2,1H3,(H,22,25)/t13-/
    m1/s1;
    XOWFIAMSTPQWIU-CYBMUJFWSA-N    		 CC[CH]1NC(=O)N(C1=O)c2ccc(Oc3cccc4OCC5(C
    C5)c34)nc2; CC[C@@H]1C(=O)N(C(=O)N1)c2cc
    c(nc2)Oc3cccc4c3C5(CC5)CO4; CC[C@H]1NC(=
    O)N(C1=O)c2ccc(Oc3cccc4OCC5(CC5)c34)nc2;
    CCC1C(=O)N(C(=O)N1)c2ccc(nc2)Oc3cccc4c3
    C5(CC5)CO4    		 (5R)-5-ethyl-3-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridin-3-yl)imidazolidine-2,4-dione
    41390 WY1
    CHEMBL295416
    ZINC000000001963    		 16 C14 H14 Cl N3 O2 S InChI=1S/C14H14ClN3O2S/c1
    -8-4-3-5-10(9(8)2)16-12-6
    -11(15)17-14(18-12)21-7-1
    3(19)20/h3-6H,7H2,1-2H3,(
    H,19,20)(H,16,17,18);
    SZRPDCCEHVWOJX-UHFFFAOYSA-N    		 Cc1cccc(c1C)Nc2cc(nc(n2)SCC(=O)O)Cl; Cc1
    cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C; O=C(O)
    CSc1nc(cc(Cl)n1)Nc2cccc(c2C)C    		 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID
    41391 WY2
    DB03970
    ZINC000031976933    		 2 C15 H13 N3 O4 S2 InChI=1S/C15H13N3O4S2/c19
    -13(20)7-4-16-9(14(21)22)
    6-23-12(7)8-5-18-10-2-1-3
    -11(10)24-15(18)17-8/h4-5
    ,12H,1-3,6H2,(H,19,20)(H,
    21,22)/t12-/m1/s1;
    CHNMLWCTGYMVFH-GFCCVEGCSA-N    		 OC(=O)C1=NC=C([CH](SC1)c2cn3c(sc4CCCc34)
    n2)C(O)=O; O=C(O)C1=NC=C(C(=O)O)C(SC1)c2
    nc3sc4c(n3c2)CCC4; c1c(nc2n1c3c(s2)CCC3)
    C4C(=CN=C(CS4)C(=O)O)C(=O)O; OC(=O)C1=NC
    =C([C@@H](SC1)c2cn3c(sc4CCCc34)n2)C(O)=O
    ; c1c(nc2n1c3c(s2)CCC3)[C@H]4C(=CN=C(CS4
    )C(=O)O)C(=O)O    		 (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID
    41392 WY3
    CHEMBL2104575
    ZINC000024177975    		 1 C14 H15 N O4 InChI=1S/C14H15NO4/c16-11
    -1-2-12-10(7-14(17)19-13(
    12)8-11)9-15-3-5-18-6-4-1
    5/h1-2,7-8,16H,3-6,9H2;
    LLQWUZKGZZNBKG-UHFFFAOYSA-N    		 c1cc2c(cc1O)OC(=O)C=C2CN3CCOCC3; Oc1ccc2
    C(=CC(=O)Oc2c1)CN3CCOCC3    		 7-HYDROXY-4-(MORPHOLINOMETHYL)CHROMEN-2-ONE
    41393 WY4
    ZINC000024768593    		 2 C13 H13 N3 O4 S InChI=1S/C13H13N3O4S/c17-
    5-8-3-14-10(13(18)19)7-21
    -12(8)9-4-16-1-2-20-6-11(
    16)15-9/h3-5,12H,1-2,6-7H
    2,(H,18,19)/t12-/m1/s1;
    CTKODGPKPNVQNS-GFCCVEGCSA-N    		 OC(=O)C1=NC=C(C=O)[CH](SC1)c2cn3CCOCc3n2
    ; OC(=O)C1=NC=C(C=O)[C@@H](SC1)c2cn3CCOC
    c3n2; O=C(O)C1=NC=C(C=O)C(SC1)c2nc3n(c2)
    CCOC3; c1c(nc2n1CCOC2)C3C(=CN=C(CS3)C(=O
    )O)C=O; c1c(nc2n1CCOC2)[C@H]3C(=CN=C(CS3
    )C(=O)O)C=O    		 7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-FORMYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID
    41394 WY5
    CHEMBL4449685    		 4 C25 H26 O5 InChI=1S/C25H26O5/c1-13-8
    -18-19(25(4,5)7-6-24(18,2
    )3)11-15(13)16-9-14-10-17
    (22(27)28)23(29)30-21(14)
    12-20(16)26/h8-12,26H,6-7
    H2,1-5H3,(H,27,28);
    UYPOSIGCFZMVDD-UHFFFAOYSA-N    		 Cc1cc2c(cc1c3cc4c(cc3O)OC(=O)C(=C4)C(=O)
    O)C(CCC2(C)C)(C)C; Cc1cc2c(cc1c3cc4C=C(C
    (O)=O)C(=O)Oc4cc3O)C(C)(C)CCC2(C)C    		 7-oxidanyl-2-oxidanylidene-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)chromene-3-carboxylic acid
    41395 WY6 1 C18 H22 N6 O InChI=1S/C18H22N6O/c1-2-1
    4(24-15(25)9-8-13-6-4-3-5
    -7-13)10-19-17-16-18(21-1
    1-20-16)23-12-22-17/h3-7,
    11-12,14H,2,8-10H2,1H3,(H
    ,24,25)(H2,19,20,21,22,23
    )/t14-/m0/s1;
    CYMALXAWPAIOPB-AWEZNQCLSA-N    		 CC[C@@H](CNc1c2c(nc[nH]2)ncn1)NC(=O)CCc3
    ccccc3; CC[C@@H](CNc1ncnc2nc[nH]c12)NC(=
    O)CCc3ccccc3; CCC(CNc1c2c(nc[nH]2)ncn1)N
    C(=O)CCc3ccccc3; CCC(NC(=O)CCc1ccccc1)CN
    c1ncnc2nc[NH]c12; CC[CH](CNc1ncnc2nc[nH]
    c12)NC(=O)CCc3ccccc3    		 3-phenyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}propanamide
    41396 WY7 1 C13 H10 N6 O2 InChI=1S/C13H10N6O2/c14-1
    2-11-13(16-6-15-11)19(7-1
    7-12)5-8-4-10(21-18-8)9-2
    -1-3-20-9/h1-4,6-7H,5,14H
    2;
    VMYKOOSLEPKKOO-UHFFFAOYSA-N    		 c1cc(oc1)c2cc(no2)Cn3cnc(c-4ncnc34)N; Nc
    1ncn(Cc2cc(on2)c3occc3)c4ncnc14; c4(CN2C
    =NC(=C1N=CN=C12)N)cc(c3ccco3)on4    		 3-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-3H-purin-6-amine
    41397 WY8 9 C21 H23 F2 N9 O8 P2 S2 InChI=1S/C21H23F2N9O8P2S2
    /c22-11-8-1-9(31-6-30-14-
    19(31)27-5-28-20(14)33)15
    (11)39-42(35,44)37-3-10-1
    6(40-41(34,43)36-2-8)12(2
    3)21(38-10)32-7-29-13-17(
    24)25-4-26-18(13)32/h4-12
    ,15-16,21H,1-3H2,(H,34,43
    )(H,35,44)(H2,24,25,26)(H
    ,27,28,33)/t8-,9-,10-,11-
    ,12-,15+,16-,21-,41-,42-/
    m1/s1;
    VEWJXUHPZNDXNI-YGFQTLPJSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](S)(=O)O
    [CH]5[CH](F)[CH](CO[P](S)(=O)O[CH]4[CH]3
    F)C[CH]5n6cnc7C(=O)NC=Nc67; c1nc(c2c(n1)
    n(cn2)C3C(C4C(O3)COP(=O)(OC5C(CC(C5F)COP
    (=O)(O4)S)n6cnc7c6N=CNC7=O)S)F)N; c1nc(c
    2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)
    CO[P@](=O)(O[C@H]5[C@@H](C[C@@H]([C@H]5F
    )CO[P@](=O)(O4)S)n6cnc7c6N=CNC7=O)S)F)N;
    Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](S
    )(=O)O[C@@H]5[C@H](F)[C@@H](CO[P@](S)(=O
    )O[C@H]4[C@H]3F)C[C@H]5n6cnc7C(=O)NC=Nc6
    7    		 9-[(1~{S},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one
    41398 WY9 8 C18 H19 N3 O4 InChI=1S/C18H19N3O4/c1-4-
    14-17(22)21(18(23)20-14)1
    2-6-8-16(19-10-12)25-13-7
    -5-11(2)15(9-13)24-3/h5-1
    0,14H,4H2,1-3H3,(H,20,23)
    /t14-/m1/s1;
    AMAOXEGBJHLCSF-CQSZACIVSA-N    		 CC[C@@H]1C(=O)N(C(=O)N1)c2ccc(nc2)Oc3ccc
    (c(c3)OC)C; CCC1C(=O)N(C(=O)N1)c2ccc(nc2
    )Oc3ccc(c(c3)OC)C; CC[C@H]1NC(=O)N(C1=O)
    c2ccc(Oc3ccc(C)c(OC)c3)nc2; CC[CH]1NC(=O
    )N(C1=O)c2ccc(Oc3ccc(C)c(OC)c3)nc2    		 (5R)-5-ethyl-3-[6-(3-methoxy-4-methyl-phenoxy)pyridin-3-yl]imidazolidine-2,4-dione
    41399 WYA 1 C14 H12 N8 O InChI=1S/C14H12N8O/c1-21(
    10-3-2-9-12(18-10)16-5-4-
    15-9)8-11-19-20-13-14(23)
    17-6-7-22(11)13/h2-7H,8H2
    ,1H3,(H,17,23);
    SJNJEBJSEDWSOJ-UHFFFAOYSA-N    		 CN(Cc1nnc2n1C=CNC2=O)c3ccc4c(n3)nccn4; C
    N(Cc1nnc2n1C=CNC2=O)c3ccc4nccnc4n3; c3c(
    N(C)Cc1n2c(nn1)C(=O)NC=C2)nc4c(c3)nccn4    		 3-{[methyl(pyrido[2,3-b]pyrazin-6-yl)amino]methyl}[1,2,4]triazolo[4,3-a]pyrazin-8(7H)-one
    41400 WYB
    CHEMBL1201266
    DB06794
    ZINC000002000707    		 1 C11 H6 Cl N3 O6 InChI=1S/C11H6ClN3O6/c12-
    7-5(14-8(16)10(18)19)1-4(
    3-13)2-6(7)15-9(17)11(20)
    21/h1-2H,(H,14,16)(H,15,1
    7)(H,18,19)(H,20,21);
    RVGLGHVJXCETIO-UHFFFAOYSA-N    		 OC(=O)C(=O)Nc1cc(cc(NC(=O)C(O)=O)c1Cl)C#
    N; Clc1c(cc(cc1NC(=O)C(=O)O)C#N)NC(=O)C(
    =O)O; c1c(cc(c(c1NC(=O)C(=O)O)Cl)NC(=O)C
    (=O)O)C#N    		 2,2'-[(2-chloro-5-cyano-1,3-phenylene)bis(azanediyl)]bis(oxoacetic acid);
    Lodoxamide
    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