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 ";".

    • << < 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 > >>
    Go to page
    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    40201
    VW1    		 1 C10 H10 N2 O2 InChI=1S/C10H10N2O2/c1-7(
    10(12)13)14-9-4-2-8(6-11)
    3-5-9/h2-5,7H,1H3,(H2,12,
    13);
    JHIGQTTZYWLCKT-UHFFFAOYSA-N    		 CC(C(=O)N)Oc1ccc(cc1)C#N; C[CH](Oc1ccc(c
    c1)C#N)C(N)=O; C[C@H](Oc1ccc(cc1)C#N)C(N
    )=O; N#Cc1ccc(OC(C(=O)N)C)cc1; C[C@@H](C
    (=O)N)Oc1ccc(cc1)C#N    		 (2S)-2-(4-cyanophenoxy)propanamide
    40202
    VW2    		 1 C21 H20 Cl N3 O3 InChI=1S/C21H20ClN3O3/c1-
    3-21(26)24(2)8-9-27-18-6-
    4-5-7-19(18)28-20-11-16(2
    2)14-25-13-15(12-23)10-17
    (20)25/h4-7,10-11,13-14H,
    3,8-9H2,1-2H3;
    OANNJTAOFACLCJ-UHFFFAOYSA-N    		 CCC(=O)N(C)CCOc1ccccc1Oc1cc(Cl)cn2cc(cc1
    2)C#N; CCC(=O)N(C)CCOc1ccccc1Oc2cc(Cl)cn
    3cc(cc23)C#N; CCC(=O)N(C)CCOc1ccccc1Oc2c
    c(cn3c2cc(c3)C#N)Cl    		 N-[2-(2-{[(4R)-6-chloro-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide
    40203
    VW3
    CHEMBL569423
    ZINC000019516393    		 1 C9 H11 N O3 InChI=1S/C9H11NO3/c11-9(1
    0-12)6-7-13-8-4-2-1-3-5-8
    /h1-5,12H,6-7H2,(H,10,11);
    PTLMVTWTWJSJBJ-UHFFFAOYSA-N    		 c1ccc(cc1)OCCC(=O)NO; ONC(=O)CCOc1ccccc1 N-hydroxy-3-phenoxypropanamide
    40204
    VW4
    ZINC000050350615    		 3 C9 H13 N O2 S InChI=1S/C9H13NO2S/c1-8(7
    -13(10,11)12)9-5-3-2-4-6-
    9/h2-6,8H,7H2,1H3,(H2,10,
    11,12)/t8-/m1/s1;
    HXLOQIXEAPZOSG-MRVPVSSYSA-N    		 C[C@H](C[S](N)(=O)=O)c1ccccc1; NS(CC(c1c
    cccc1)C)(=O)=O; CC(CS(=O)(=O)N)c1ccccc1;
    C[C@H](CS(=O)(=O)N)c1ccccc1; C[CH](C[S]
    (N)(=O)=O)c1ccccc1    		 (2S)-2-phenylpropane-1-sulfonamide
    40205
    VW5    		 1 H8 O8 Rh2 InChI=1S/8H2O.2Rh/h8*1H2;
    ;/q;;;;;;;;2*+6/p-8;
    YTPCCBWWPVGKDX-UHFFFAOYSA-F    		 O[Rh++](O)(O)(O)[Rh++](O)(O)(O)O; O[Rh+2
    ](O)(O)(O)[Rh+2](O)(O)(O)O    		 dirhodium (II) oxide
    40206
    VW6    		 6 C20 H27 F N2 O3 InChI=1S/C20H27FN2O3/c1-2
    2-19-7-4-17(5-8-19)2-3-18
    -6-9-20(23-16-18)26-15-14
    -25-13-12-24-11-10-21/h4-
    9,16,22H,2-3,10-15H2,1H3;
    MEMFJEKYDDUGHS-UHFFFAOYSA-N    		 CNc1ccc(cc1)CCc2ccc(nc2)OCCOCCOCCF; CNc1
    ccc(CCc2ccc(OCCOCCOCCF)nc2)cc1    		 4-[2-[6-[2-[2-(2-fluoranylethoxy)ethoxy]ethoxy]pyridin-3-yl]ethyl]-~{N}-methyl-aniline
    40207
    VW7
    ZINC000095347520    		 5 C12 H16 N2 O InChI=1S/C12H16N2O/c1-8-5
    -6-11(14-9(2)15)10-4-3-7-
    13-12(8)10/h5-6,13H,3-4,7
    H2,1-2H3,(H,14,15);
    RYRDUZSMONMBBE-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(C)c2NCCCc12; N(c2ccc(C)c1NC
    CCc12)C(C)=O; Cc1ccc(c2c1NCCC2)NC(=O)C    		 N-(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)acetamide
    40208
    VW8
    ZINC000004218352    		 1 C8 H10 N2 O2 InChI=1S/C8H10N2O2/c9-8(1
    0-11)6-12-7-4-2-1-3-5-7/h
    1-5,11H,6H2,(H2,9,10);
    BIIYCNCZOGOUJP-UHFFFAOYSA-N    		 [H]/N=C(\COc1ccccc1)/NO; N=C(COc1ccccc1)
    NO; ONC(=N)COc1ccccc1; c1ccc(cc1)OCC(=N)
    NO    		 (1E)-N-hydroxy(phenoxy)ethanimidamide
    40209
    VWA
    ZINC000006950492    		 3 C9 H12 F N InChI=1S/C9H12FN/c1-7(11-
    2)8-3-5-9(10)6-4-8/h3-7,1
    1H,1-2H3/t7-/m0/s1;
    YORRIBKELCOOIJ-ZETCQYMHSA-N    		 CN[CH](C)c1ccc(F)cc1; CC(c1ccc(cc1)F)NC;
    N(C)C(c1ccc(cc1)F)C; C[C@@H](c1ccc(cc1)
    F)NC; CN[C@@H](C)c1ccc(F)cc1    		 (1S)-1-(4-fluorophenyl)-N-methylethan-1-amine
    40210
    VWB    		 1 C24 H22 N2 O3 InChI=1S/C24H22N2O3/c25-1
    7-18-10-11-20-19(16-18)6-
    5-9-21(20)29-23-8-2-1-7-2
    2(23)28-15-12-24(27)26-13
    -3-4-14-26/h1-2,5-11,16H,
    3-4,12-15H2;
    UTKNCYCOFRHJAD-UHFFFAOYSA-N    		 c1ccc(c(c1)OCCC(=O)N2CCCC2)Oc3cccc4c3ccc
    (c4)C#N; O=C(CCOc1ccccc1Oc2cccc3cc(ccc23
    )C#N)N4CCCC4; O=C(CCOc1ccccc1Oc1cccc2cc(
    C#N)ccc21)N1CCCC1    		 5-{2-[3-oxo-3-(pyrrolidin-1-yl)propoxy]phenoxy}naphthalene-2-carbonitrile
    40211
    VWC
    ZINC000002565564    		 1 C11 H16 N2 O2 InChI=1S/C11H16N2O2/c1-8(
    2)7-15-10-5-3-9(4-6-10)11
    (14)13-12/h3-6,8H,7,12H2,
    1-2H3,(H,13,14);
    BMAFPTCNYPHNMO-UHFFFAOYSA-N    		 NNC(=O)c1ccc(OCC(C)C)cc1; CC(C)COc1ccc(c
    c1)C(=O)NN    		 4-(2-methylpropoxy)benzohydrazide
    40212
    VWD
    ZINC000000393328    		 2 C9 H12 O3 S InChI=1S/C9H12O3S/c1-13(1
    1,12)7-9(10)8-5-3-2-4-6-8
    /h2-6,9-10H,7H2,1H3/t9-/m
    0/s1;
    FVZQEVNJWREWHU-VIFPVBQESA-N    		 C[S](=O)(=O)C[C@H](O)c1ccccc1; CS(=O)(=O
    )C[C@@H](c1ccccc1)O; C[S](=O)(=O)C[CH](O
    )c1ccccc1; c1(C(CS(C)(=O)=O)O)ccccc1; CS
    (=O)(=O)CC(c1ccccc1)O    		 (1R)-2-(methylsulfonyl)-1-phenylethan-1-ol
    40213
    VWE    		 4 C7 H5 F O5 S InChI=1S/C7H5FO5S/c8-6-2-
    1-4(14(11,12)13)3-5(6)7(9
    )10/h1-3H,(H,9,10)(H,11,1
    2,13);
    DAYQUMDMVVFSIW-UHFFFAOYSA-N    		 OC(=O)c1cc(ccc1F)[S](O)(=O)=O; c1cc(c(cc
    1S(=O)(=O)O)C(=O)O)F    		 2-fluoranyl-5-sulfo-benzoic acid
    40214
    VWF    		 1 C7 H4 N4 InChI=1S/C7H4N4/c8-4-5-1-
    2-6-7(3-5)10-11-9-6/h1-3H
    ,(H,9,10,11);
    OEBMOZBCDOBXAN-UHFFFAOYSA-N    		 N#Cc1ccc2[nH]nnc2c1; c1cc2c(cc1C#N)nn[nH
    ]2    		 1H-benzotriazole-5-carbonitrile;
    5-cyanobenzotriazole
    40215
    VWG
    CHEMBL3798481
    ZINC000000500969    		 2 C10 H8 N2 O2 InChI=1S/C10H8N2O2/c13-10
    (12-14)9-6-5-7-3-1-2-4-8(
    7)11-9/h1-6,14H,(H,12,13);
    RLBGLCXAYWCPDM-UHFFFAOYSA-N    		 c1ccc2c(c1)ccc(n2)C(=O)NO; N(O)C(=O)c1cc
    c2c(n1)cccc2; ONC(=O)c1ccc2ccccc2n1    		 N-hydroxyquinoline-2-carboxamide
    40216
    VWH
    ZINC000019883457    		 1 C13 H19 N O2 InChI=1S/C13H19NO2/c1-16-
    12-8-4-5-10(13(12)15)9-14
    -11-6-2-3-7-11/h4-5,8,11,
    14-15H,2-3,6-7,9H2,1H3;
    UXZVPHLFAODMJP-UHFFFAOYSA-N    		 COc1cccc(c1O)CNC2CCCC2; COc1cccc(CNC2CCC
    C2)c1O    		 2-[(cyclopentylamino)methyl]-6-methoxyphenol
    40217
    VWI    		 8 C6 H5 N O5 S InChI=1S/C6H5NO5S/c8-7(9)
    5-1-3-6(4-2-5)13(10,11)12
    /h1-4H,(H,10,11,12);
    SPXOTSHWBDUUMT-UHFFFAOYSA-N    		 O[S](=O)(=O)c1ccc(cc1)[N](=O)=O; c1cc(cc
    c1N(=O)=O)S(=O)(=O)O    		 4-nitrobenzenesulfonic acid
    40218
    VWJ
    ZINC000008701455    		 4 C10 H13 N3 InChI=1S/C10H13N3/c1-7(2)
    11-10-12-8-5-3-4-6-9(8)13
    -10/h3-7H,1-2H3,(H2,11,12
    ,13);
    KRNAPWQWOXYDPY-UHFFFAOYSA-N    		 CC(C)Nc1[nH]c2ccccc2n1; N(c1nc2c(n1)cccc
    2)C(C)C    		 N-(propan-2-yl)-1H-benzimidazol-2-amine
    40219
    VWK    		 1 C22 H20 N2 O3 InChI=1S/C22H20N2O3/c1-24
    (2)22(25)12-13-26-20-7-3-
    4-8-21(20)27-19-9-5-6-17-
    14-16(15-23)10-11-18(17)1
    9/h3-11,14H,12-13H2,1-2H3;
    QIORNPOXHBDSPJ-UHFFFAOYSA-N    		 CN(C)C(=O)CCOc1ccccc1Oc2cccc3c2ccc(c3)C#
    N; CN(C)C(=O)CCOc1ccccc1Oc2cccc3cc(ccc23
    )C#N; CN(C)C(=O)CCOc1ccccc1Oc1cccc2cc(C#
    N)ccc21    		 3-{2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}-N,N-dimethylpropanamide
    40220
    VWL
    ZINC000019093821    		 1 C12 H12 N2 O2 InChI=1S/C12H12N2O2/c1-8-
    6-9(7-16-8)12(15)14-11-4-
    2-10(13)3-5-11/h2-7H,13H2
    ,1H3,(H,14,15);
    GUTHXYNNQOQQPP-UHFFFAOYSA-N    		 Cc1occ(c1)C(=O)Nc2ccc(N)cc2; Cc1cc(co1)C
    (=O)Nc1ccc(N)cc1; Cc1cc(co1)C(=O)Nc2ccc(
    cc2)N    		 N-(4-aminophenyl)-5-methylfuran-3-carboxamide
    40221
    VWM
    ZINC000074279613    		 1 C8 H13 N O4 InChI=1S/C8H13NO4/c1-6(10
    )9-4-2-3-8(13,5-9)7(11)12
    /h13H,2-5H2,1H3,(H,11,12)
    /t8-/m1/s1;
    CKOGPKPHDCYLTR-MRVPVSSYSA-N    		 CC(=O)N1CCC[C@@](O)(C1)C(O)=O; CC(=O)N1C
    CCC(C1)(C(=O)O)O; CC(=O)N1CCC[C@@](C1)(C
    (=O)O)O; N1(CCCC(O)(C1)C(=O)O)C(C)=O; CC
    (=O)N1CCC[C](O)(C1)C(O)=O    		 (3R)-1-acetyl-3-hydroxypiperidine-3-carboxylic acid
    40222
    VWN
    CHEMBL2064330
    ZINC000084727627    		 2 C17 H19 N5 O2 InChI=1S/C17H19N5O2/c1-21
    -13-5-3-2-4-12(13)18-15(2
    1)10-14-19-16(11-17(23)20
    -14)22-6-8-24-9-7-22/h2-5
    ,11H,6-10H2,1H3,(H,19,20,
    23);
    XLESLWHDVUIEMT-UHFFFAOYSA-N    		 Cn1c2ccccc2nc1CC3=NC(=CC(=O)N3)N4CCOCC4;
    Cn1c(CC2=NC(=CC(=O)N2)N3CCOCC3)nc4ccccc
    14; O=C1C=C(N=C(N1)Cc3nc2ccccc2n3C)N4CCO
    CC4    		 2-[(1-methyl-1H-benzimidazol-2-yl)methyl]-6-morpholin-4-ylpyrimidin-4(3H)-one
    40223
    VWO    		 1 C10 H9 N O4 S InChI=1S/C10H9NO4S/c11-7-
    2-1-6-3-8(16(13,14)15)5-1
    0(12)9(6)4-7/h1-5,12H,11H
    2,(H,13,14,15);
    HBZVNWNSRNTWPS-UHFFFAOYSA-N    		 c1cc(cc2c1cc(cc2O)S(=O)(=O)O)N; Nc1ccc2c
    c(cc(O)c2c1)[S](O)(=O)=O    		 6-azanyl-4-oxidanyl-naphthalene-2-sulfonic acid;
    7-amino-1-naphthol-3-sulfonic acid
    40224
    VWP    		 2 C29 H40 N8 O4 InChI=1S/C29H40N8O4/c30-1
    5-4-3-12-23(27(40)35-22(2
    6(31)39)13-6-16-34-29(32)
    33)36-28(41)24-14-7-17-37
    (24)25(38)18-20-10-5-9-19
    -8-1-2-11-21(19)20/h1-2,5
    ,7-11,14,22-24H,3-4,6,12-
    13,15-18,30H2,(H2,31,39)(
    H,35,40)(H,36,41)(H4,32,3
    3,34)/t22-,23-,24-/m0/s1;
    FRFITSHXIRHPKA-HJOGWXRNSA-N    		 NCCCC[C@H](NC(=O)[C@@H]1C=CCN1C(=O)Cc2cc
    cc3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(N)=
    O; [H]/N=C(/N)\NCCC[C@@H](C(=O)N)NC(=O)[
    C@H](CCCCN)NC(=O)[C@@H]1C=CCN1C(=O)Cc2cc
    cc3c2cccc3; c1ccc2c(c1)cccc2CC(=O)N3CC=C
    C3C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)
    N; C1(C=CCN1C(Cc2cccc3c2cccc3)=O)C(NC(C(
    =O)NC(C(=O)N)CCCNC(=N)\N)CCCCN)=O; NCCCC
    [CH](NC(=O)[CH]1C=CCN1C(=O)Cc2cccc3ccccc
    23)C(=O)N[CH](CCCNC(N)=N)C(N)=O    		 N~2~-{(2S)-1-[(naphthalen-1-yl)acetyl]-2,5-dihydro-1H-pyrrole-2-carbonyl}-L-lysyl-L-argininamide
    40225
    VWR
    ZINC000008340179    		 1 C8 H11 N5 S InChI=1S/C8H11N5S/c1-2-13
    -8(10-11-12-13)9-6-7-4-3-
    5-14-7/h3-5H,2,6H2,1H3,(H
    ,9,10,12);
    BKBWXQIEMQPRQD-UHFFFAOYSA-N    		 CCn1nnnc1NCc1cccs1; CCn1nnnc1NCc2sccc2;
    CCn1c(nnn1)NCc2cccs2    		 1-ethyl-N-[(thiophen-2-yl)methyl]-1H-tetrazol-5-amine
    40226
    VWS
    ZINC000004660894    		 2 C16 H12 Cl N O5 S InChI=1S/C16H12ClNO5S/c1-
    9-15(16(19)20)13-8-11(4-7
    -14(13)23-9)18-24(21,22)1
    2-5-2-10(17)3-6-12/h2-8,1
    8H,1H3,(H,19,20);
    UZVVWRBCUSWUON-UHFFFAOYSA-N    		 Cc1c(c2cc(ccc2o1)NS(=O)(=O)c3ccc(cc3)Cl)
    C(=O)O; Cc1oc2ccc(N[S](=O)(=O)c3ccc(Cl)c
    c3)cc2c1C(O)=O; Clc1ccc(cc1)S(=O)(=O)Nc3
    cc2c(oc(c2C(=O)O)C)cc3    		 5-{[(4-chlorophenyl)sulfonyl]amino}-2-methyl-1-benzofuran-3-carboxylic acid
    40227
    VWT    		 6 C7 H5 N O3 S InChI=1S/C7H5NO3S/c8-5-6-
    1-3-7(4-2-6)12(9,10)11/h1
    -4H,(H,9,10,11);
    SLBRSTXWIBNAOM-UHFFFAOYSA-N    		 c1cc(ccc1C#N)S(=O)(=O)O; O[S](=O)(=O)c1c
    cc(cc1)C#N    		 4-cyanobenzenesulfonic acid
    40228
    VWU    		 1 C17 H13 Cl3 N2 O2 InChI=1S/C17H13Cl3N2O2/c1
    8-9-17(23)22-4-3-11-1-2-1
    5(20)16(7-11)24-14-6-12(1
    0-21)5-13(19)8-14/h1-2,5-
    8H,3-4,9H2,(H,22,23);
    FODVGONJGOTOHH-UHFFFAOYSA-N    		 ClCC(=O)NCCc1ccc(Cl)c(Oc2cc(Cl)cc(c2)C#N
    )c1; Clc1ccc(cc1Oc1cc(C#N)cc(Cl)c1)CCNC(
    =O)CCl; c1cc(c(cc1CCNC(=O)CCl)Oc2cc(cc(c
    2)Cl)C#N)Cl    		 2-chloro-N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}acetamide
    40229
    VWV
    CHEMBL1308529
    ZINC000034785075    		 2 C8 H15 N O4 S InChI=1S/C8H15NO4S/c1-2-1
    3-8(10)7-9-3-5-14(11,12)6
    -4-9/h2-7H2,1H3;
    KWVBKMSCALADDC-UHFFFAOYSA-N    		 CCOC(=O)CN1CC[S](=O)(=O)CC1; N1(CC(OCC)=
    O)CCS(CC1)(=O)=O; CCOC(=O)CN1CCS(=O)(=O)
    CC1    		 ethyl (1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)acetate
    40230
    VWW
    ZINC000003975669    		 2 C23 H27 N3 O6 S InChI=1S/C23H27N3O6S/c24-
    17(22(29)30)11-12-19(27)2
    5-18(14-33-13-15-7-3-1-4-
    8-15)21(28)26-20(23(31)32
    )16-9-5-2-6-10-16/h1-10,1
    7-18,20H,11-14,24H2,(H,25
    ,27)(H,26,28)(H,29,30)(H,
    31,32)/t17-,18-,20+/m0/s1;
    ZPSKWMFLCHMEOY-CMKODMSKSA-N    		 N[CH](CCC(=O)N[CH](CSCc1ccccc1)C(=O)N[CH
    ](C(O)=O)c2ccccc2)C(O)=O; c1ccc(cc1)CSCC
    (C(=O)NC(c2ccccc2)C(=O)O)NC(=O)CCC(C(=O)
    O)N; N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)
    C(=O)N[C@@H](C(O)=O)c2ccccc2)C(O)=O; c1c
    cc(cc1)CSC[C@@H](C(=O)N[C@H](c2ccccc2)C(
    =O)O)NC(=O)CC[C@@H](C(=O)O)N; O=C(O)C(N)
    CCC(=O)NC(C(=O)NC(c1ccccc1)C(=O)O)CSCc2c
    cccc2    		 L-gamma-glutamyl-S-benzyl-N-[(S)-carboxy(phenyl)methyl]-L-cysteinamide
    40231
    VWX    		 2 C20 H27 N9 O20 P4 InChI=1S/C20H27N9O20P4/c2
    1-15-9-16(23-3-22-15)28(5
    -26-9)19-13(32)11(30)7(45
    -19)1-43-51(37,38)47-14-1
    2(31)8(2-44-52(39,40)49-5
    3(41,42)48-50(34,35)36)46
    -20(14)29-6-27-10-17(29)2
    4-4-25-18(10)33/h3-8,11-1
    4,19-20,30-32H,1-2H2,(H,3
    7,38)(H,39,40)(H,41,42)(H
    2,21,22,23)(H,24,25,33)(H
    2,34,35,36)/t7-,8-,11-,12
    -,13-,14-,19-,20-/m1/s1;
    SWVKSPSEHJCWAI-XPWFQUROSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[
    C@H]4n5cnc6c5N=CNC6=O)COP(=O)(O)OP(=O)(O
    )OP(=O)(O)O)O)O)O)N; Nc1ncnc2n(cnc12)[CH
    ]3O[CH](CO[P](O)(=O)O[CH]4[CH](O)[CH](CO
    [P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]4
    n5cnc6C(=O)NC=Nc56)[CH](O)[CH]3O; c1nc(c
    2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4C(C(
    OC4n5cnc6c5N=CNC6=O)COP(=O)(O)OP(=O)(O)O
    P(=O)(O)O)O)O)O)N; Nc1ncnc2n(cnc12)[C@@H
    ]3O[C@H](CO[P](O)(=O)O[C@@H]4[C@H](O)[C@
    @H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)
    O[C@H]4n5cnc6C(=O)NC=Nc56)[C@@H](O)[C@H]
    3O    		 [[(2~{R},3~{R},4~{R},5~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-5-(6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    40232
    VWY
    ZINC000000571921    		 4 C10 H14 N2 O3 S InChI=1S/C10H14N2O3S/c1-3
    -11-10(13)8-4-6-9(7-5-8)1
    2-16(2,14)15/h4-7,12H,3H2
    ,1-2H3,(H,11,13);
    GWMALJVYSHCCNB-UHFFFAOYSA-N    		 N(CC)C(c1ccc(cc1)NS(C)(=O)=O)=O; CCNC(=O
    )c1ccc(N[S](C)(=O)=O)cc1; CCNC(=O)c1ccc(
    cc1)NS(=O)(=O)C    		 N-ethyl-4-[(methylsulfonyl)amino]benzamide
    40233
    VWZ    		 16 C12 H10 O3 S InChI=1S/C12H10O3S/c13-16
    (14,15)12-8-6-11(7-9-12)1
    0-4-2-1-3-5-10/h1-9H,(H,1
    3,14,15);
    XDTYUYVIGLIFCW-UHFFFAOYSA-N    		 O[S](=O)(=O)c1ccc(cc1)c2ccccc2; c1ccc(cc
    1)c2ccc(cc2)S(=O)(=O)O    		 4-phenylbenzenesulfonic acid
    40234
    VX
    ZINC000002557021    		 31 C3 H9 O3 P InChI=1S/C3H9O3P/c1-3-6-7
    (2,4)5/h3H2,1-2H3,(H,4,5);
    UFZOPKFMKMAWLU-UHFFFAOYSA-N    		 CCO[P@](=O)(C)O; CCO[P](C)(O)=O; CCO[P@]
    (C)(O)=O; CCOP(=O)(C)O; O=P(O)(OCC)C    		 O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP
    40235
    VX0    		 9 C19 H20 F3 N5 O2 InChI=1S/C19H20F3N5O2/c1-
    10-11(2)27-16(15(8-23-27)
    25-5-3-4-17(25)28)9-26(10
    )19(29)24-12-6-13(20)18(2
    2)14(21)7-12/h6-8,10-11H,
    3-5,9H2,1-2H3,(H,24,29);
    SUOFMBIUXLAFSN-UHFFFAOYSA-N    		 C[CH]1[CH](C)n2ncc(N3CCCC3=O)c2CN1C(=O)N
    c4cc(F)c(F)c(F)c4; C[C@@H]1[C@@H](N(Cc2n
    1ncc2N3CCCC3=O)C(=O)Nc4cc(c(c(c4)F)F)F)C
    ; CC1C(N(Cc2n1ncc2N3CCCC3=O)C(=O)Nc4cc(c
    (c(c4)F)F)F)C; C[C@H]1[C@@H](C)n2ncc(N3C
    CCC3=O)c2CN1C(=O)Nc4cc(F)c(F)c(F)c4    		 (6~{S},7~{R})-6,7-dimethyl-3-(2-oxidanylidenepyrrolidin-1-yl)-~{N}-[3,4,5-tris(fluoranyl)phenyl]-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazine-5-carboxamide
    40236
    VX1
    CHEMBL409038
    DB08707
    ZINC000002567089    		 1 C17 H11 Cl N4 O InChI=1S/C17H11ClN4O/c18-
    12-4-1-10(2-5-12)16-13-9-
    11(3-6-15(13)22-23-16)14-
    7-8-20-17(19)21-14/h1-9H,
    (H2,19,20,21);
    AQVFETGXIRKVAQ-UHFFFAOYSA-N    		 Nc1nccc(n1)c2ccc3noc(c4ccc(Cl)cc4)c3c2;
    c1cc(ccc1c2c3cc(ccc3no2)c4ccnc(n4)N)Cl;
    Clc4ccc(c1onc2ccc(cc12)c3nc(ncc3)N)cc4    		 4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine
    40237
    VX2
    CHEMBL494360
    DB08708
    ZINC000016052733    		 1 C18 H18 F3 N5 InChI=1S/C18H18F3N5/c19-1
    8(20,21)13-6-4-5-12(11-13
    )17-24-23-16-10-9-15(25-2
    6(16)17)22-14-7-2-1-3-8-1
    4/h4-6,9-11,14H,1-3,7-8H2
    ,(H,22,25);
    XYYDXQCAYXOGQT-UHFFFAOYSA-N    		 c1cc(cc(c1)C(F)(F)F)c2nnc3n2nc(cc3)NC4CC
    CCC4; FC(F)(F)c4cccc(c2nnc1ccc(nn12)NC3C
    CCCC3)c4; FC(F)(F)c1cccc(c1)c2nnc3ccc(NC
    4CCCCC4)nn23    		 N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine
    40238
    VX3
    CHEMBL406652
    DB08709
    ZINC000001506669    		 1 C21 H15 N O2 InChI=1S/C21H15NO2/c23-21
    (24)17-13-7-12-16-18(14-8
    -3-1-4-9-14)19(22-20(16)1
    7)15-10-5-2-6-11-15/h1-13
    ,22H,(H,23,24);
    OLUDUXWVPIEHDA-UHFFFAOYSA-N    		 c1ccc(cc1)c2c3cccc(c3[nH]c2c4ccccc4)C(=O
    )O; OC(=O)c1cccc2c1[nH]c(c3ccccc3)c2c4cc
    ccc4; O=C(O)c1cccc2c1nc(c2c3ccccc3)c4ccc
    cc4    		 2,3-diphenyl-1H-indole-7-carboxylic acid
    40239
    VX4
    ZINC000078482923    		 1 C11 H16 N2 O S InChI=1S/C11H16N2OS/c1-9-
    3-2-5-13(6-4-9)11(14)10-7
    -15-8-12-10/h7-9H,2-6H2,1
    H3/t9-/m0/s1;
    ORSJIQSXTAJDMZ-VIFPVBQESA-N    		 N2(C(c1cscn1)=O)CCC(C)CCC2; CC1CCCN(CC1)
    C(=O)c2cscn2; C[C@H]1CCCN(CC1)C(=O)c2csc
    n2; C[CH]1CCCN(CC1)C(=O)c2cscn2    		 [(4S)-4-methylazepan-1-yl](1,3-thiazol-4-yl)methanone
    40240
    VX5
    ZINC000019408979    		 1 C12 H22 N2 O InChI=1S/C12H22N2O/c15-12
    (10-5-4-8-13-9-10)14-11-6
    -2-1-3-7-11/h10-11,13H,1-
    9H2,(H,14,15)/t10-/m1/s1;
    VFIIKPDGRULRPR-SNVBAGLBSA-N    		 C1CCC(CC1)NC(=O)C2CCCNC2; C1CCC(CC1)NC(=
    O)[C@@H]2CCCNC2; O=C(NC1CCCCC1)[CH]2CCCN
    C2; O=C(NC1CCCCC1)[C@@H]2CCCNC2; O=C(NC1
    CCCCC1)C1CCCNC1    		 (3R)-N-cyclohexylpiperidine-3-carboxamide
    40241
    VX6
    CHEMBL572878
    ZINC000003820040    		 19 C23 H28 N8 O S InChI=1S/C23H28N8OS/c1-15
    -13-20(29-28-15)25-19-14-
    21(31-11-9-30(2)10-12-31)
    27-23(26-19)33-18-7-5-17(
    6-8-18)24-22(32)16-3-4-16
    /h5-8,13-14,16H,3-4,9-12H
    2,1-2H3,(H,24,32)(H2,25,2
    6,27,28,29);
    GCIKSSRWRFVXBI-UHFFFAOYSA-N    		 O=C(Nc4ccc(Sc2nc(N1CCN(C)CC1)cc(n2)Nc3cc
    (nn3)C)cc4)C5CC5; CN1CCN(CC1)c2cc(Nc3[nH
    ]nc(C)c3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2; C
    c1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O
    )C4CC4)N5CCN(CC5)C    		 CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE
    40242
    VX7
    CHEMBL2010601
    DB08820
    ZINC000052509463    		 3 C24 H28 N2 O3 InChI=1S/C24H28N2O3/c1-23
    (2,3)16-11-17(24(4,5)6)20
    (27)12-19(16)26-22(29)15-
    13-25-18-10-8-7-9-14(18)2
    1(15)28/h7-13,27H,1-6H3,(
    H,25,28)(H,26,29);
    PURKAOJPTOLRMP-UHFFFAOYSA-N    		 CC(C)(C)c1cc(c(NC(=O)C2=CNc3ccccc3C2=O)c
    c1O)C(C)(C)C; O=C2c1ccccc1NC=C2C(Nc3c(cc
    (c(c3)O)C(C)(C)C)C(C)(C)C)=O; CC(C)(C)c1
    cc(c(cc1NC(=O)C2=CNc3ccccc3C2=O)O)C(C)(C
    )C    		 N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
    40243
    VX8
    CHEMBL2103870
    DB09280
    ZINC000064033452    		 3 C24 H18 F2 N2 O5 InChI=1S/C24H18F2N2O5/c1-
    13-5-8-19(27-20(13)14-3-2
    -4-15(11-14)21(29)30)28-2
    2(31)23(9-10-23)16-6-7-17
    -18(12-16)33-24(25,26)32-
    17/h2-8,11-12H,9-10H2,1H3
    ,(H,29,30)(H,27,28,31);
    UFSKUSARDNFIRC-UHFFFAOYSA-N    		 Cc1ccc(NC(=O)C2(CC2)c3ccc4OC(F)(F)Oc4c3)
    nc1c5cccc(c5)C(O)=O; O=C(O)c1cccc(c1)c1n
    c(ccc1C)NC(=O)C1(CC1)c1ccc2OC(F)(F)Oc2c1
    ; Cc1ccc(nc1c2cccc(c2)C(=O)O)NC(=O)C3(CC
    3)c4ccc5c(c4)OC(O5)(F)F    		 Lumacaftor;
    3-(6-{[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl]amino}-3-methylpyridin-2-yl)benzoic acid;
    VX-809
    40244
    VX9    		 4 C31 H56 O4 InChI=1S/C31H56O4/c1-7-23
    (4)28(24(5)11-8-10-22(2)3
    )13-9-12-25-14-15-26-20-2
    7(18-19-31(26,6)21-25)35-
    30(34)17-16-29(32)33/h22-
    28H,7-21H2,1-6H3,(H,32,33
    )/t23-,24+,25-,26-,27-,28
    -,31+/m0/s1;
    CAWMEKGHGQMGSF-ZGQNKYPXSA-N    		 CCC(C)C(CCCC1CCC2CC(CCC2(C1)C)OC(=O)CCC(
    =O)O)C(C)CCCC(C)C; CC[C@H](C)[C@H](CCC[C
    @H]1CC[C@H]2C[C@H](CC[C@]2(C)C1)OC(=O)CC
    C(O)=O)[C@H](C)CCCC(C)C; CC[C@H](C)[C@H]
    (CCC[C@H]1CC[C@H]2C[C@H](CC[C@@]2(C1)C)O
    C(=O)CCC(=O)O)[C@H](C)CCCC(C)C; CC[CH](C
    )[CH](CCC[CH]1CC[CH]2C[CH](CC[C]2(C)C1)O
    C(=O)CCC(O)=O)[CH](C)CCCC(C)C    		 4-[[(2~{S},4~{a}~{R},6~{S},8~{a}~{S})-6-[(4~{S},5~{R})-4-[(2~{S})-butan-2-yl]-5,9-dimethyl-decyl]-4~{a}-methyl-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-2-yl]oxy]-4-oxidanylidene-butanoic acid
    40245
    VXA
    DB02825    		 5 C H4 O2 P InChI=1S/CH5O2P/c1-4(2)3/
    h4H,1H3,(H,2,3)/p-1;
    BCDIWLCKOCHCIH-UHFFFAOYSA-M    		 CP(=O)[O-]; C[PH]([O-])=O; [O-]P(=O)C; C
    [P@H](=O)[O-]    		 METHYLPHOSPHONIC ACID ESTER GROUP
    40246
    VXB
    ZINC000002989803    		 3 C9 H11 Br N2 O2 InChI=1S/C9H11BrN2O2/c1-1
    4-3-2-12-9(13)7-4-8(10)6-
    11-5-7/h4-6H,2-3H2,1H3,(H
    ,12,13);
    QOVBXIIYBOEIMU-UHFFFAOYSA-N    		 O=C(NCCOC)c1cncc(Br)c1; COCCNC(=O)c1cc(c
    nc1)Br; COCCNC(=O)c1cncc(Br)c1    		 5-bromo-N-(2-methoxyethyl)pyridine-3-carboxamide
    40247
    VXC    		 6 C6 H5 Br O3 S InChI=1S/C6H5BrO3S/c7-5-1
    -3-6(4-2-5)11(8,9)10/h1-4
    H,(H,8,9,10);
    PXACTUVBBMDKRW-UHFFFAOYSA-N    		 O[S](=O)(=O)c1ccc(Br)cc1; c1cc(ccc1S(=O)
    (=O)O)Br    		 4-bromanylbenzenesulfonic acid
    40248
    VXD
    ZINC000003399182    		 2 C9 H11 Cl N2 O InChI=1S/C9H11ClN2O/c1-6-
    7(10)3-2-4-8(6)12-9(13)5-
    11/h2-4H,5,11H2,1H3,(H,12
    ,13);
    FPQHYOUXKZRHSA-UHFFFAOYSA-N    		 Cc1c(Cl)cccc1NC(=O)CN; Cc1c(cccc1Cl)NC(=
    O)CN; N(C(=O)CN)c1cccc(c1C)Cl    		 N-(3-chloro-2-methylphenyl)glycinamide
    40249
    VXE    		 3 C21 H20 N2 O4 InChI=1S/C21H20N2O4/c1-2-
    13-7-9-14(10-8-13)20(25)2
    3-18(21(26)27)11-15-12-19
    (24)22-17-6-4-3-5-16(15)1
    7/h3-10,12,18H,2,11H2,1H3
    ,(H,22,24)(H,23,25)(H,26,
    27)/t18-/m0/s1;
    MOLLEYXWWDYLEA-SFHVURJKSA-N    		 CCc1ccc(cc1)C(=O)NC(CC2=CC(=O)Nc3c2cccc3
    )C(=O)O; CCc1ccc(cc1)C(=O)NC(CC1=CC(=O)N
    c2ccccc21)C(=O)O; CCc1ccc(cc1)C(=O)N[CH]
    (CC2=CC(=O)Nc3ccccc23)C(O)=O; CCc1ccc(cc
    1)C(=O)N[C@@H](CC2=CC(=O)Nc3ccccc23)C(O)
    =O; CCc1ccc(cc1)C(=O)N[C@@H](CC2=CC(=O)N
    c3c2cccc3)C(=O)O    		 N-(4-ethylbenzoyl)-3-(2-oxo-1,2-dihydroquinolin-4-yl)-L-alanine
    40250
    VXF
    ZINC000020230834    		 2 C10 H15 N3 O InChI=1S/C10H15N3O/c11-8-
    9-1-2-12-10(7-9)13-3-5-14
    -6-4-13/h1-2,7H,3-6,8,11H
    2;
    NHFVDBCQOZATNT-UHFFFAOYSA-N    		 c1cnc(cc1CN)N2CCOCC2; NCc1cc(ncc1)N1CCOC
    C1; NCc1ccnc(c1)N2CCOCC2    		 1-[2-(morpholin-4-yl)pyridin-4-yl]methanamine
    40251
    VXG    		 1 C13 H15 N O3 InChI=1S/C13H15NO3/c1-9(1
    5)14-7-11(12(8-14)13(16)1
    7)10-5-3-2-4-6-10/h2-6,11
    -12H,7-8H2,1H3,(H,16,17)/
    t11-,12+/m0/s1;
    UJHLINFGICYWPQ-NWDGAFQWSA-N    		 CC(=O)N1C[C@H]([C@@H](C1)c2ccccc2)C(O)=O
    ; N2(C(C)=O)CC(c1ccccc1)C(C2)C(=O)O; CC(
    =O)N1CC(C(C1)C(=O)O)c2ccccc2; CC(=O)N1C[
    CH]([CH](C1)c2ccccc2)C(O)=O; CC(=O)N1C[C
    @H]([C@@H](C1)C(=O)O)c2ccccc2    		 (3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
    40252
    VXH    		 7 C5 H5 N O3 S InChI=1S/C5H5NO3S/c7-10(8
    ,9)5-2-1-3-6-4-5/h1-4H,(H
    ,7,8,9);
    DVECLMOWYVDJRM-UHFFFAOYSA-N    		 c1cc(cnc1)S(=O)(=O)O; O[S](=O)(=O)c1cccn
    c1    		 pyridine-3-sulfonic acid
    40253
    VXI    		 4 C28 H38 N2 O5 InChI=1S/C28H38N2O5/c1-32
    -24-8-7-20(14-25(24)33-2)
    9-12-29-11-5-6-21(18-29)1
    9-30-13-10-22-15-26(34-3)
    27(35-4)16-23(22)17-28(30
    )31/h7-8,14-16,21H,5-6,9-
    13,17-19H2,1-4H3/t21-/m0/
    s1;
    OBUFMJDDZTXJPY-NRFANRHFSA-N    		 COc1ccc(CCN2CCC[CH](C2)CN3CCc4cc(OC)c(OC
    )cc4CC3=O)cc1OC; COc1ccc(CCN2CCC[C@@H](C
    2)CN3CCc4cc(OC)c(OC)cc4CC3=O)cc1OC; COc1
    ccc(cc1OC)CCN2CCCC(C2)CN3CCc4cc(c(cc4CC3
    =O)OC)OC; COc1ccc(cc1OC)CCN2CCC[C@@H](C2
    )CN3CCc4cc(c(cc4CC3=O)OC)OC    		 3-[[(3~{S})-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1~{H}-3-benzazepin-4-one;
    Cilobradine
    40254
    VXJ
    CHEMBL4746301    		 9 C19 H16 Cl F N4 O InChI=1S/C19H16ClFN4O/c20
    -15-10-13(6-7-16(15)21)22
    -19(26)25-9-8-17-14(11-25
    )18(24-23-17)12-4-2-1-3-5
    -12/h1-7,10H,8-9,11H2,(H,
    22,26)(H,23,24);
    KJJIMZOASWDMDJ-UHFFFAOYSA-N    		 c1ccc(cc1)c2c3c(n[nH]2)CCN(C3)C(=O)Nc4cc
    c(c(c4)Cl)F; Fc1ccc(NC(=O)N2CCc3n[nH]c(c
    3C2)c4ccccc4)cc1Cl; c1c(c(cc(c1)NC(=O)N2
    Cc3c(CC2)nnc3c4ccccc4)Cl)F    		 N-(3-chloro-4-fluorophenyl)-3-phenyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
    40255
    VXK    		 1 C8 H10 Br N O S InChI=1S/C8H10BrNOS/c1-2-
    3-10-8(11)6-4-7(9)12-5-6/
    h4-5H,2-3H2,1H3,(H,10,11);
    WVFORFDVRAXIRI-UHFFFAOYSA-N    		 O=C(NCCC)c1csc(Br)c1; CCCNC(=O)c1cc(sc1)
    Br; CCCNC(=O)c1csc(Br)c1    		 5-bromo-N-propylthiophene-3-carboxamide
    40256
    VXL
    CHEMBL3426618
    ZINC000230458957    		 2 C31 H43 N3 O10 S InChI=1S/C31H43N3O10S/c1-
    20(2)15-34(45(38,39)23-12
    -10-22(40-4)11-13-23)16-2
    5(35)24(14-21-8-6-5-7-9-2
    1)33-31(37)44-27-18-43-30
    -29(27)26(17-42-30)41-19-
    28(36)32-3/h5-13,20,24-27
    ,29-30,35H,14-19H2,1-4H3,
    (H,32,36)(H,33,37)/t24-,2
    5+,26-,27-,29-,30+/m0/s1;
    RKOIHQGLQXEINT-RUVRZYSVSA-N    		 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(
    CO3)OCC(=O)NC)O)S(=O)(=O)c4ccc(cc4)OC; O
    =S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=
    O)OC2C3C(OCC(=O)NC)COC3OC2)Cc4ccccc4; CC
    (C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H
    ]2CO[C@@H]3[C@H]2[C@H](CO3)OCC(=O)NC)O)S
    (=O)(=O)c4ccc(cc4)OC; CNC(=O)CO[C@H]1CO[
    C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C
    @H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)
    [C@H]12; CNC(=O)CO[CH]1CO[CH]2OC[CH](OC(
    =O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](
    =O)(=O)c4ccc(OC)cc4)[CH]12    		 (3R,3aS,4R,6aR)-4-[2-(methylamino)-2-oxoethoxy]hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
    40257
    VXM    		 14 C15 H11 F N2 O3 InChI=1S/C15H11FN2O3/c16-
    9-4-5-12(19)8(6-9)7-17-11
    -3-1-2-10-13(11)15(21)18-
    14(10)20/h1-6,17,19H,7H2,
    (H,18,20,21);
    KOZDXWZBBVAXGG-UHFFFAOYSA-N    		 c1cc2c(c(c1)NCc3cc(ccc3O)F)C(=O)NC2=O; O
    c1ccc(F)cc1CNc2cccc3C(=O)NC(=O)c23; C1(N
    C(c2c1cccc2NCc3cc(F)ccc3O)=O)=O    		 4-{[(5-fluoro-2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione
    40258
    VXN    		 6 C6 H5 Cl O3 S InChI=1S/C6H5ClO3S/c7-5-1
    -3-6(4-2-5)11(8,9)10/h1-4
    H,(H,8,9,10);
    RJWBTWIBUIGANW-UHFFFAOYSA-N    		 O[S](=O)(=O)c1ccc(Cl)cc1; c1cc(ccc1S(=O)
    (=O)O)Cl    		 4-chloranylbenzenesulfonic acid
    40259
    VXO
    ZINC000095920997    		 3 C25 H28 N2 O5 InChI=1S/C25H28N2O5/c1-15
    (2)9-16(10-17-7-8-21-24(3
    2-14-31-21)23(17)25(29)30
    )12-27-22(28)11-18-13-26-
    20-6-4-3-5-19(18)20/h3-8,
    13,15-16,26H,9-12,14H2,1-
    2H3,(H,27,28)(H,29,30)/t1
    6-/m0/s1;
    MHGZHTDTSPSYHZ-INIZCTEOSA-N    		 CC(C)C[CH](CNC(=O)Cc1c[nH]c2ccccc12)Cc3c
    cc4OCOc4c3C(O)=O; O=C(O)c1c(ccc2OCOc12)C
    C(CC(C)C)CNC(=O)Cc4c3ccccc3nc4; CC(C)CC(
    Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3c[nH]c4
    c3cccc4; CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)
    OCO2)CNC(=O)Cc3c[nH]c4c3cccc4; CC(C)C[C@
    H](CNC(=O)Cc1c[nH]c2ccccc12)Cc3ccc4OCOc4
    c3C(O)=O    		 5-[(2S)-2-[[2-(1H-indol-3-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid
    40260
    VXP    		 10 C15 H11 Cl N2 O3 InChI=1S/C15H11ClN2O3/c16
    -9-4-8(5-10(19)6-9)7-17-1
    2-3-1-2-11-13(12)15(21)18
    -14(11)20/h1-6,17,19H,7H2
    ,(H,18,20,21);
    FVZAQJMHARITOQ-UHFFFAOYSA-N    		 c1cc2c(c(c1)NCc3cc(cc(c3)Cl)O)C(=O)NC2=O
    ; Oc1cc(Cl)cc(CNc2cccc3C(=O)NC(=O)c23)c1
    ; c1c(cc(O)cc1CNc3cccc2C(NC(=O)c23)=O)Cl    		 4-{[(3-chloro-5-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione
    40261
    VXQ
    ZINC000000158517    		 2 C9 H11 N O InChI=1S/C9H11NO/c10-6-7-
    1-2-9-8(5-7)3-4-11-9/h1-2
    ,5H,3-4,6,10H2;
    WQXWNTPLZFVZNX-UHFFFAOYSA-N    		 NCc1ccc2OCCc2c1; c1cc2c(cc1CN)CCO2; O2c1
    ccc(cc1CC2)CN    		 1-(2,3-dihydro-1-benzofuran-5-yl)methanamine
    40262
    VXR
    CHEMBL234569
    DB08710
    ZINC000028816704    		 2 C18 H15 F N6 O2 S InChI=1S/C18H15FN6O2S/c1-
    2-12-7-8-13(27-12)9-14-17
    (26)21-18(28-14)20-15(16-
    22-24-25-23-16)10-3-5-11(
    19)6-4-10/h3-9,15H,2H2,1H
    3,(H,20,21,26)(H,22,23,24
    ,25)/b14-9-/t15-/m0/s1;
    BKZOQCGDCHOGOQ-MZLJFPOFSA-N    		 CCc1ccc(o1)\C=C/2\C(=O)N=C(S2)N[C@@H](c3
    ccc(cc3)F)c4[nH]nnn4; CCc1oc(cc1)C=C2SC(
    =NC2=O)N[CH](c3[nH]nnn3)c4ccc(F)cc4; CCc
    1ccc(o1)C=C2C(=O)N=C(S2)NC(c3ccc(cc3)F)c
    4[nH]nnn4; Fc1ccc(cc1)C(c2nnnn2)NC3=NC(=
    O)C(\S3)=C\c4oc(cc4)CC; CCc1oc(cc1)\C=C2
    /SC(=NC2=O)N[C@H](c3[nH]nnn3)c4ccc(F)cc4    		 (5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)-ONE
    40263
    VXS    		 19 C17 H16 N2 O3 InChI=1S/C17H16N2O3/c20-1
    4-9-2-1-5-11(14)6-4-10-18
    -13-8-3-7-12-15(13)17(22)
    19-16(12)21/h1-3,5,7-9,18
    ,20H,4,6,10H2,(H,19,21,22
    );
    SNSQGKXXZRXXJB-UHFFFAOYSA-N    		 Oc1ccccc1CCCNc2cccc3C(=O)NC(=O)c23; C(c1
    c(cccc1)O)CCNc3cccc2C(=O)NC(c23)=O; c1cc
    c(c(c1)CCCNc2cccc3c2C(=O)NC3=O)O    		 4-{[3-(2-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
    40264
    VXU
    CHEMBL4516096
    ZINC000002540083    		 1 C10 H13 N O2 InChI=1S/C10H13NO2/c11-7-
    8-3-1-4-9-10(8)13-6-2-5-1
    2-9/h1,3-4H,2,5-7,11H2;
    ZXJOKQNPRXXPJT-UHFFFAOYSA-N    		 NCc1cccc2OCCCOc12; O1c2c(OCCC1)cccc2CN;
    c1cc(c2c(c1)OCCCO2)CN    		 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine;
    CC00413
    40265
    VXV    		 19 C17 H15 Cl N2 O3 InChI=1S/C17H15ClN2O3/c18
    -11-7-10(8-12(21)9-11)3-2
    -6-19-14-5-1-4-13-15(14)1
    7(23)20-16(13)22/h1,4-5,7
    -9,19,21H,2-3,6H2,(H,20,2
    2,23);
    BCBHSHIOMUVWNJ-UHFFFAOYSA-N    		 Oc1cc(Cl)cc(CCCNc2cccc3C(=O)NC(=O)c23)c1
    ; c1cc2c(c(c1)NCCCc3cc(cc(c3)Cl)O)C(=O)N
    C2=O; C1(=O)c2c(C(N1)=O)c(ccc2)NCCCc3cc(
    cc(c3)O)Cl    		 4-{[3-(3-chloro-5-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
    40266
    VXW
    ZINC000006814450    		 1 C12 H15 N O2 InChI=1S/C12H15NO2/c1-9-3
    -5-11(6-4-9)8-13-12(15)7-
    10(2)14/h3-6H,7-8H2,1-2H3
    ,(H,13,15);
    VEIYXUWSYZVVJQ-UHFFFAOYSA-N    		 Cc1ccc(cc1)CNC(=O)CC(=O)C; CC(=O)CC(=O)N
    Cc1ccc(C)cc1    		 N-[(4-methylphenyl)methyl]-3-oxobutanamide
    40267
    VXX
    CHEMBL486214
    DB08711
    ZINC000000388238    		 3 C9 H10 O4 InChI=1S/C9H10O4/c1-12-8-
    5-6(9(11)13-2)3-4-7(8)10/
    h3-5,10H,1-2H3;
    BVWTXUYLKBHMOX-UHFFFAOYSA-N    		 O=C(OC)c1cc(OC)c(O)cc1; COC(=O)c1ccc(O)c
    (OC)c1; COc1cc(ccc1O)C(=O)OC    		 METHYL VANILLATE
    40268
    VXY
    CHEMBL4756555    		 1 C20 H25 F3 N8 O4 InChI=1S/C20H25F3N8O4/c21
    -13(22)9-35-19(33)31-2-1-
    20(10-31,11-32)29-16-14(2
    3)15(12-7-25-17(24)26-8-1
    2)27-18(28-16)30-3-5-34-6
    -4-30/h7-8,13,32H,1-6,9-1
    1H2,(H2,24,25,26)(H,27,28
    ,29)/t20-/m0/s1;
    RTOREZYNLPQUKM-FQEVSTJZSA-N    		 c1c(cnc(n1)N)c2c(c(nc(n2)N3CCOCC3)NC4(CC
    N(C4)C(=O)OCC(F)F)CO)F; c1c(cnc(n1)N)c2c
    (c(nc(n2)N3CCOCC3)N[C@]4(CCN(C4)C(=O)OCC
    (F)F)CO)F; Nc1ncc(cn1)c2nc(nc(N[C]3(CO)C
    CN(C3)C(=O)OCC(F)F)c2F)N4CCOCC4; Nc1ncc(
    cn1)c2nc(nc(N[C@@]3(CO)CCN(C3)C(=O)OCC(F
    )F)c2F)N4CCOCC4; c1c(cnc(n1)N)c3c(c(nc(N
    2CCOCC2)n3)NC4(CCN(C(OCC(F)F)=O)C4)CO)F    		 2,2-difluoroethyl (3S)-3-{[2'-amino-5-fluoro-2-(morpholin-4-yl)[4,5'-bipyrimidin]-6-yl]amino}-3-(hydroxymethyl)pyrrolidine-1-carboxylate
    40269
    VXZ    		 20 C7 H7 N O5 S InChI=1S/C7H7NO5S/c8-6-2-
    1-4(14(11,12)13)3-5(6)7(9
    )10/h1-3H,8H2,(H,9,10)(H,
    11,12,13);
    MJNYPLCGWXFYPD-UHFFFAOYSA-N    		 Nc1ccc(cc1C(O)=O)[S](O)(=O)=O; c1cc(c(cc
    1S(=O)(=O)O)C(=O)O)N    		 2-azanyl-5-sulfo-benzoic acid
    40270
    VY0    		 1 C17 H19 N7 O InChI=1S/C17H19N7O/c25-16
    -13-10-14(24-23-13)21-15-
    11-6-2-3-7-12(11)20-17(22
    -15)19-9-5-1-4-8-18-16/h2
    -3,6-7,10H,1,4-5,8-9H2,(H
    ,18,25)(H3,19,20,21,22,23
    ,24);
    XBWKVZHZUZNMJE-UHFFFAOYSA-N    		 O=C1NCCCCCNc2nc(Nc3cc1[nH]n3)c4ccccc4n2;
    c1ccc2c(c1)c3nc(n2)NCCCCCNC(=O)c4cc(n[n
    H]4)N3    		 macrocyclic inhibitor
    40271
    VY1
    CHEMBL3919768    		 1 C19 H27 N9 O3 S InChI=1S/C19H27N9O3S/c1-2
    1-32(29,30)27-4-2-14(12-2
    7)28-5-3-15-16(13-10-22-1
    8(20)23-11-13)24-19(25-17
    (15)28)26-6-8-31-9-7-26/h
    10-11,14,21H,2-9,12H2,1H3
    ,(H2,20,22,23)/t14-/m0/s1;
    GDUURIYHJNAYDO-AWEZNQCLSA-N    		 CNS(=O)(=O)N1CC[C@@H](C1)N2CCc3c2nc(nc3c
    4cnc(nc4)N)N5CCOCC5; CNS(=O)(=O)N1CCC(C1
    )N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5; c1c
    (cnc(n1)N)c5c2c(N(CC2)C3CCN(C3)S(NC)(=O)
    =O)nc(N4CCOCC4)n5; CN[S](=O)(=O)N1CC[CH]
    (C1)N2CCc3c2nc(nc3c4cnc(N)nc4)N5CCOCC5;
    CN[S](=O)(=O)N1CC[C@@H](C1)N2CCc3c2nc(nc
    3c4cnc(N)nc4)N5CCOCC5    		 (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide
    40272
    VY2
    ZINC000005324882    		 1 C11 H13 N O3 InChI=1S/C11H13NO3/c1-3-1
    5-11(14)10(13)12-9-6-4-5-
    8(2)7-9/h4-7H,3H2,1-2H3,(
    H,12,13);
    QXPRZYLYGVIPFZ-UHFFFAOYSA-N    		 CCOC(=O)C(=O)Nc1cccc(C)c1; O=C(Nc1cc(C)c
    cc1)C(=O)OCC; CCOC(=O)C(=O)Nc1cccc(c1)C    		 ethyl (3-methylanilino)(oxo)acetate
    40273
    VY3    		 2 C42 H62 Cl N7 O8 InChI=1S/C42H62ClN7O8/c1-
    33(51)45-15-21-54-23-25-5
    6-27-29-58-31-30-57-28-26
    -55-24-22-53-20-10-39(52)
    50-18-16-49(17-19-50)36-8
    -9-37-38(32-36)47-41(48-4
    0(37)46-14-13-44)42(11-2-
    3-12-42)34-4-6-35(43)7-5-
    34/h4-9,32H,2-3,10-31,44H
    2,1H3,(H,45,51)(H,46,47,4
    8);
    DKUYAWVMZOOWFE-UHFFFAOYSA-N    		 CC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N1CCN(CC
    1)c2ccc3c(NCCN)nc(nc3c2)C4(CCCC4)c5ccc(C
    l)cc5; CC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N
    1CCN(CC1)c2ccc3c(c2)nc(nc3NCCN)C4(CCCC4)
    c5ccc(cc5)Cl    		 ~{N}-[2-[2-[2-[2-[2-[2-[3-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamide
    40274
    VY4
    CHEMBL3901131    		 1 C24 H34 N8 O3 InChI=1S/C24H34N8O3/c1-23
    (2,3)35-22(33)31-8-6-24(4
    ,15-31)32-7-5-17-18(16-13
    -26-20(25)27-14-16)28-21(
    29-19(17)32)30-9-11-34-12
    -10-30/h13-14H,5-12,15H2,
    1-4H3,(H2,25,26,27)/t24-/
    m0/s1;
    MEWKDLGRKBRJAF-DEOSSOPVSA-N    		 CC(C)(C)OC(=O)N1CC[C@@](C)(C1)N2CCc3c2nc
    (nc3c4cnc(N)nc4)N5CCOCC5; CC(C)(C)OC(=O)
    N1CC[C](C)(C1)N2CCc3c2nc(nc3c4cnc(N)nc4)
    N5CCOCC5; CC1(CCN(C1)C(=O)OC(C)(C)C)N2CC
    c3c2nc(nc3c4cnc(nc4)N)N5CCOCC5; C[C@@]1(
    CCN(C1)C(=O)OC(C)(C)C)N2CCc3c2nc(nc3c4cn
    c(nc4)N)N5CCOCC5; c1c(cnc(n1)N)c5c2c(N(C
    C2)C3(CCN(C(OC(C)(C)C)=O)C3)C)nc(N4CCOCC
    4)n5    		 tert-butyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate
    40275
    VY5    		 0 C16 H28 N2 O11 InChI=1S/C16H28N2O11/c1-5
    (21)17-9-13(25)14(8(4-20)
    27-15(9)26)29-16-10(18-6(
    2)22)12(24)11(23)7(3-19)2
    8-16/h7-16,19-20,23-26H,3
    -4H2,1-2H3,(H,17,21)(H,18
    ,22)/t7-,8-,9-,10-,11-,12
    -,13-,14-,15+,16+/m1/s1;
    CDOJPCSDOXYJJF-JSCVLIECSA-N    		 CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)
    O)O)NC(=O)C)O; CC(=O)N[C@@H]1[C@H]([C@@H
    ]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]
    ([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O; CC(=O
    )N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](
    CO)[CH](O)[CH](O)[CH]2NC(C)=O)[CH]1O; CC
    (=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C
    @@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC
    (C)=O)[C@@H]1O; CC(=O)NC1C(O)C(OC2OC(CO)
    C(O)C(O)C2NC(C)=O)C(CO)OC1O    		 2-acetamido-4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-alpha-D-glucopyranose;
    N,N'-Diacetylchitobiose
    40276
    VY6
    ZINC000000316337    		 1 C10 H13 N O4 InChI=1S/C10H13NO4/c12-10
    (13)8-1-4-15-9(8)7-11-2-5
    -14-6-3-11/h1,4H,2-3,5-7H
    2,(H,12,13);
    WSBKJYRHFNGTRA-UHFFFAOYSA-N    		 OC(=O)c1ccoc1CN2CCOCC2; c1coc(c1C(=O)O)C
    N2CCOCC2; O=C(O)c1ccoc1CN1CCOCC1    		 2-[(morpholin-4-yl)methyl]furan-3-carboxylic acid
    40277
    VY7    		 1 C20 H24 N6 O4 InChI=1S/C20H24N6O4/c21-1
    8-13-9-26(10-14(13)23-20(
    22)24-18)17(27)11-30-16-4
    -2-1-3-15(16)25-7-5-12(6-
    8-25)19(28)29/h1-4,12H,5-
    11H2,(H,28,29)(H4,21,22,2
    3,24);
    GJSALIBRKRZNLE-UHFFFAOYSA-N    		 C(Oc1c(cccc1)N2CCC(CC2)C(=O)O)C(N3Cc4c(C
    3)nc(N)nc4N)=O; c1ccc(c(c1)N2CCC(CC2)C(=
    O)O)OCC(=O)N3Cc4c(nc(nc4N)N)C3; Nc1nc(N)
    c2CN(Cc2n1)C(=O)COc3ccccc3N4CCC(CC4)C(O)
    =O    		 1-{2-[2-(2,4-diamino-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethoxy]phenyl}piperidine-4-carboxylic acid
    40278
    VY8    		 2 C12 H19 N3 O S InChI=1S/C12H19N3OS/c1-15
    (2)9-8-13-12(17)14-10-6-4
    -5-7-11(10)16-3/h4-7H,8-9
    H2,1-3H3,(H2,13,14,17);
    WGGARZSAXKSVFS-UHFFFAOYSA-N    		 CN(C)CCNC(=S)Nc1ccccc1OC; COc1ccccc1NC(=
    S)NCCN(C)C    		 1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea
    40279
    VY9    		 6 C12 H23 N O4 InChI=1S/C12H23NO4/c1-2-3
    -4-5-6-7-10(8-11(14)15)13
    -9-12(16)17/h10,13H,2-9H2
    ,1H3,(H,14,15)(H,16,17);
    DKLSSPDDVJYWNG-UHFFFAOYSA-N    		 CCCCCCC[C@@H](CC(O)=O)NCC(O)=O; CCCCCCC[
    CH](CC(O)=O)NCC(O)=O; CCCCCCCC(CC(=O)O)N
    CC(=O)O; CCCCCCC[C@H](CC(=O)O)NCC(=O)O    		 (3R)-3-(2-hydroxy-2-oxoethylamino)decanoic acid
    40280
    VYA    		 0 C17 H21 N3 O4 InChI=1S/C17H21N3O4/c1-10
    (2)7-13(18)16-19-14(17(24
    )20(16)9-15(22)23)8-11-3-
    5-12(21)6-4-11/h3-6,8,10,
    13,21H,7,9,18H2,1-2H3,(H,
    22,23)/b14-8-/t13-/m0/s1;
    ALXOAIZIOMYWBO-IAOKNECISA-N    		 CC(C)CC(C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O
    )O)N; CC(C)C[CH](N)C1=NC(=Cc2ccc(O)cc2)C
    (=O)N1CC(O)=O; CC(C)C[C@H](N)C1=N\C(=C/c
    2ccc(O)cc2)C(=O)N1CC(O)=O; CC(C)C[C@@H](
    C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O)N    		 2-[(4~{Z})-2-[(1~{S})-1-azanyl-3-methyl-butyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid;
    PEPTIDE DERIVED CHROMOPHORE
    40281
    VYB
    CHEMBL1740788
    ZINC000002862243    		 3 C9 H12 Br N O InChI=1S/C9H12BrNO/c10-9-
    3-1-2-8(6-9)7-11-4-5-12/h
    1-3,6,11-12H,4-5,7H2;
    PWFAZOJNSCGBPM-UHFFFAOYSA-N    		 Brc1cc(CNCCO)ccc1; c1cc(cc(c1)Br)CNCCO;
    OCCNCc1cccc(Br)c1    		 2-{[(3-bromophenyl)methyl]amino}ethan-1-ol
    40282
    VYC    		 2 C29 H25 Cl F N3 O3 InChI=1S/C29H25ClFN3O3/c3
    0-29-23(4-3-6-26(29)25-5-
    1-2-7-27(25)31)19-36-24-9
    -8-22(17-33-10-11-35)28(1
    3-24)37-18-21-12-20(14-32
    )15-34-16-21/h1-9,12-13,1
    5-16,33,35H,10-11,17-19H2;
    DSELNKYPNSPLEU-UHFFFAOYSA-N    		 OCCNCc1ccc(OCc2cccc(c2Cl)c3ccccc3F)cc1OC
    c4cncc(c4)C#N; c1ccc(c(c1)c2cccc(c2Cl)CO
    c3ccc(c(c3)OCc4cc(cnc4)C#N)CNCCO)F    		 5-[[5-[[2-chloranyl-3-(2-fluorophenyl)phenyl]methoxy]-2-[(~{E})-2-hydroxyethyliminomethyl]phenoxy]methyl]pyridine-3-carbonitrile
    40283
    VYD
    CHEMBL2204736
    ZINC000095563276    		 2 C24 H37 Cl N4 O2 InChI=1S/C24H37ClN4O2/c1-
    17(2)9-10-27-23(31)19-11-
    18(12-26-13-19)14-28-15-2
    2(30)29(16-24(28,3)4)21-8
    -6-5-7-20(21)25/h5-8,17-1
    9,26H,9-16H2,1-4H3,(H,27,
    31)/t18-,19+/m1/s1;
    XGYKQWJDBJCEAW-MOPGFXCFSA-N    		 CC(C)CCNC(=O)[C@H]1C[C@H](CNC1)CN2CC(=O)
    N(CC2(C)C)c3ccccc3Cl; CC(C)CCNC(=O)C1CC(
    CNC1)CN2CC(=O)N(CC2(C)C)c3ccccc3Cl; Clc3
    ccccc3N2C(=O)CN(CC1CNCC(C(=O)NCCC(C)C)C1
    )C(C2)(C)C; CC(C)CCNC(=O)[CH]1CNC[CH](C1
    )CN2CC(=O)N(CC2(C)C)c3ccccc3Cl; CC(C)CCN
    C(=O)[C@@H]1CNC[C@@H](C1)CN2CC(=O)N(CC2(
    C)C)c3ccccc3Cl    		 (3S,5R)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl}-N-(3-methylbutyl)piperidine-3-carboxamide
    40284
    VYE
    CHEMBL2220087
    ZINC000095563355    		 2 C23 H35 Cl N4 O2 InChI=1S/C23H35ClN4O2/c1-
    16(2)9-10-26-22(30)17-11-
    18(13-25-12-17)28-14-21(2
    9)27(15-23(28,3)4)20-8-6-
    5-7-19(20)24/h5-8,16-18,2
    5H,9-15H2,1-4H3,(H,26,30)
    /t17-,18+/m0/s1;
    OIPASSZLGANZOF-ZWKOTPCHSA-N    		 CC(C)CCNC(=O)[C@@H]1CNC[C@@H](C1)N2CC(=O
    )N(CC2(C)C)c3ccccc3Cl; CC(C)CCNC(=O)[CH]
    1CNC[CH](C1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl
    ; CC(C)CCNC(=O)C1CC(CNC1)N2CC(=O)N(CC2(C
    )C)c3ccccc3Cl; CC(C)CCNC(=O)[C@H]1C[C@H]
    (CNC1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl; Clc3
    ccccc3N2C(=O)CN(C1CNCC(C(=O)NCCC(C)C)C1)
    C(C2)(C)C    		 (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
    40285
    VYF
    CHEMBL2220069
    ZINC000095563697    		 2 C27 H43 Cl N4 O2 InChI=1S/C27H43ClN4O2/c1-
    18(2)11-21(12-19(3)4)30-2
    6(34)20-13-22(15-29-14-20
    )32-16-25(33)31(17-27(32,
    5)6)24-10-8-7-9-23(24)28/
    h7-10,18-22,29H,11-17H2,1
    -6H3,(H,30,34)/t20-,22+/m
    0/s1;
    VVEBLTKFUFYNOR-RBBKRZOGSA-N    		 CC(C)CC(CC(C)C)NC(=O)[C@H]1C[C@H](CNC1)N
    2CC(=O)N(CC2(C)C)c3ccccc3Cl; CC(C)CC(CC(
    C)C)NC(=O)[CH]1CNC[CH](C1)N2CC(=O)N(CC2(
    C)C)c3ccccc3Cl; Clc3ccccc3N2C(=O)CN(C1CN
    CC(C(=O)NC(CC(C)C)CC(C)C)C1)C(C2)(C)C; C
    C(C)CC(CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)
    N2CC(=O)N(CC2(C)C)c3ccccc3Cl; CC(C)CC(CC
    (C)C)NC(=O)C1CC(CNC1)N2CC(=O)N(CC2(C)C)c
    3ccccc3Cl    		 (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide
    40286
    VYG    		 1 C20 H27 F3 N6 O2 InChI=1S/C20H27F3N6O2/c1-
    2-14-16(17(24)28-19(25)27
    -14)30-11-4-12-31-18-15(5
    -3-8-26-18)29-9-6-13(7-10
    -29)20(21,22)23/h3,5,8,13
    H,2,4,6-7,9-12H2,1H3,(H4,
    24,25,27,28);
    KHPDUBAKUFVHPS-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1OCCCOc2ncccc2N3CCC(CC3)C
    (F)(F)F; CCc1c(c(nc(n1)N)N)OCCCOc2c(cccn
    2)N3CCC(CC3)C(F)(F)F; C(C)c1c(c(nc(n1)N)
    N)OCCCOc2c(cccn2)N3CCC(C(F)(F)F)CC3    		 6-ethyl-5-[3-({3-[4-(trifluoromethyl)piperidin-1-yl]pyridin-2-yl}oxy)propoxy]pyrimidine-2,4-diamine
    40287
    VYH    		 1 C30 H36 Cl N7 O2 InChI=1S/C30H36ClN7O2/c1-
    21-6-4-7-27(35-21)22-8-9-
    24(26(31)19-22)25-18-23-2
    0-34-30(33-11-5-12-37-14-
    16-40-17-15-37)36-28(23)3
    8(29(25)39)13-3-2-10-32/h
    4,6-9,18-20H,2-3,5,10-17,
    32H2,1H3,(H,33,34,36);
    LPNYPGSVVFRVQQ-UHFFFAOYSA-N    		 Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(
    C3=O)CCCCN)NCCCN5CCOCC5; Cc1cccc(n1)c2cc
    c(c(Cl)c2)C3=Cc4cnc(NCCCN5CCOCC5)nc4N(CC
    CCN)C3=O    		 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one
    40288
    VYI
    CHEMBL4544537
    ZINC000263620497    		 1 C21 H18 F2 N2 O3 S InChI=1S/C21H18F2N2O3S/c2
    2-15-8-10-16(11-9-15)29(2
    6,27)25-12-13-28-21-7-3-6
    -19(17(21)14-25)24-20-5-2
    -1-4-18(20)23/h1-11,24H,1
    2-14H2;
    HCJWPYDAKXNGHM-UHFFFAOYSA-N    		 Fc1ccc(cc1)[S](=O)(=O)N2CCOc3cccc(Nc4ccc
    cc4F)c3C2; c1ccc(c(c1)Nc2cccc3c2CN(CCO3)
    S(=O)(=O)c4ccc(cc4)F)F    		 N-(2-FLUOROPHENYL)-4-[(4-FLUOROPHENYL)SULFONYL]-2,3,4,5-TETRAHYDRO-1,4-BENZOXAZEPIN-6-AMINE
    40289
    VYJ
    CHEMBL2381340
    ZINC000096270216    		 19 C36 H46 N8 O3 InChI=1S/C36H46N8O3/c1-4-
    47-32-23-25(34(45)43-17-1
    5-26(16-18-43)42-21-19-40
    (2)20-22-42)13-14-29(32)3
    8-36-37-24-31-33(39-36)44
    (27-9-5-6-10-27)30-12-8-7
    -11-28(30)35(46)41(31)3/h
    7-8,11-14,23-24,26-27H,4-
    6,9-10,15-22H2,1-3H3,(H,3
    7,38,39);
    XVBGRTMNFNMINE-UHFFFAOYSA-N    		 CCOc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N
    3C)C5CCCC5)C(=O)N6CCC(CC6)N7CCN(CC7)C; C
    COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5C
    CCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7; C1
    (CCN(CC1)C(c6cc(c(Nc4ncc3N(C(=O)c2ccccc2
    N(c3n4)C5CCCC5)C)cc6)OCC)=O)N7CCN(C)CC7    		 11-cyclopentyl-2-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
    40290
    VYK
    CHEMBL4542994
    ZINC000006975734    		 1 C10 H13 Cl N2 O InChI=1S/C10H13ClN2O/c1-1
    3(7-10(12)14)6-8-3-2-4-9(
    11)5-8/h2-5H,6-7H2,1H3,(H
    2,12,14);
    RIKLZHNBGITIMS-UHFFFAOYSA-N    		 Clc1cc(CN(C)CC(N)=O)ccc1; CN(Cc1cccc(c1)
    Cl)CC(=O)N; CN(CC(N)=O)Cc1cccc(Cl)c1    		 N~2~-[(3-chlorophenyl)methyl]-N~2~-methylglycinamide
    40291
    VYM
    CHEMBL3356573
    ZINC000011847708    		 1 C13 H16 N2 O InChI=1S/C13H16N2O/c14-11
    -6-5-9-2-1-7-15(12(9)8-11
    )13(16)10-3-4-10/h5-6,8,1
    0H,1-4,7,14H2;
    ZNDAWHMDCROZJT-UHFFFAOYSA-N    		 C(C1CC1)(=O)N3CCCc2ccc(cc23)N; c1cc2c(cc
    1N)N(CCC2)C(=O)C3CC3; Nc1ccc2CCCN(C(=O)C
    3CC3)c2c1    		 (7-amino-3,4-dihydroquinolin-1(2H)-yl)(cyclopropyl)methanone
    40292
    VYN    		 2 C26 H29 Cl N6 O3 InChI=1S/C26H29ClN6O3/c1-
    16-5-4-6-23(30-16)17-7-8-
    20(22(27)12-17)21-11-18-1
    3-29-26(31-19(14-34)15-35
    )32-24(18)33(25(21)36)10-
    3-2-9-28/h4-8,11-13,19,34
    -35H,2-3,9-10,14-15,28H2,
    1H3,(H,29,31,32);
    PIJSEUOSRTYUJM-UHFFFAOYSA-N    		 Cc1cccc(n1)c2ccc(c(Cl)c2)C3=Cc4cnc(NC(CO
    )CO)nc4N(CCCCN)C3=O; Cc1cccc(n1)c2ccc(c(
    c2)Cl)C3=Cc4cnc(nc4N(C3=O)CCCCN)NC(CO)CO    		 8-(4-azanylbutyl)-2-[1,3-bis(oxidanyl)propan-2-ylamino]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
    40293
    VYO
    ZINC000005719883    		 2 C5 H7 N3 O2 S2 InChI=1S/C5H7N3O2S2/c1-10
    -3(9)2-11-5-8-7-4(6)12-5/
    h2H2,1H3,(H2,6,7);
    ASSFIPIQXCHMOD-UHFFFAOYSA-N    		 COC(=O)CSc1sc(N)nn1; COC(=O)CSc1nnc(s1)N
    ; O=C(OC)CSc1nnc(N)s1    		 methyl [(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
    40294
    VYP
    CHEMBL1672331
    ZINC000066077052    		 1 C12 H14 N6 O InChI=1S/C12H14N6O/c13-11
    -15-7-9(8-16-11)10-1-2-14
    -12(17-10)18-3-5-19-6-4-1
    8/h1-2,7-8H,3-6H2,(H2,13,
    15,16);
    WCSNDONKXWSCEI-UHFFFAOYSA-N    		 Nc1ncc(cn1)c2ccnc(n2)N3CCOCC3; c1cnc(nc1
    c2cnc(nc2)N)N3CCOCC3; c2cnc(N1CCOCC1)nc2
    c3cnc(nc3)N    		 2-(morpholin-4-yl)[4,5'-bipyrimidin]-2'-amine
    40295
    VYQ    		 4 C28 H37 F N4 O4 S InChI=1S/C28H37FN4O4S/c1-
    15-11-18(22-17(3)30-14-38
    -22)7-8-20(15)16(2)31-24(
    35)21-12-19(34)13-33(21)2
    5(36)23(27(4,5)6)32-26(37
    )28(29)9-10-28/h7-8,11,14
    ,16,19,21,23,34H,9-10,12-
    13H2,1-6H3,(H,31,35)(H,32
    ,37)/t16-,19+,21-,23+/m0/
    s1;
    NBHYPBDUODSQHJ-DTPUHQDNSA-N    		 C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH](NC
    (=O)C2(F)CC2)C(C)(C)C)c3ccc(cc3C)c4scnc4
    C; Cc1cc(ccc1[C@H](C)NC(=O)[C@@H]2C[C@H]
    (CN2C(=O)[C@H](C(C)(C)C)NC(=O)C3(CC3)F)O
    )c4c(ncs4)C; C[C@H](NC(=O)[C@@H]1C[C@@H]
    (O)CN1C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)
    C)c3ccc(cc3C)c4scnc4C; Cc1cc(ccc1C(C)NC(
    =O)C2CC(CN2C(=O)C(C(C)(C)C)NC(=O)C3(CC3)
    F)O)c4c(ncs4)C    		 (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    40296
    VYR
    CHEMBL3091505
    ZINC000098209542    		 2 C28 H33 Cl N4 O7 S2 InChI=1S/C28H33ClN4O7S2/c
    1-3-20-22(33-13-14-39-17-
    27(33)34)5-4-6-25(20)42(3
    6,37)31-21(28(35)32-11-9-
    19(38-2)10-12-32)15-18-16
    -23(40-30-18)24-7-8-26(29
    )41-24/h4-8,16,19,21,31H,
    3,9-15,17H2,1-2H3/t21-/m0
    /s1;
    VOALXMVXTCHJGT-NRFANRHFSA-N    		 CCc1c(cccc1[S](=O)(=O)N[C@@H](Cc2cc(on2)
    c3sc(Cl)cc3)C(=O)N4CC[C@H](CC4)OC)N5CCOC
    C5=O; CCc1c(cccc1S(=O)(=O)N[C@@H](Cc2cc(
    on2)c3ccc(s3)Cl)C(=O)N4CCC(CC4)OC)N5CCOC
    C5=O; Clc5sc(c1onc(c1)CC(C(=O)N2CCC(OC)C
    C2)NS(=O)(=O)c4cccc(N3C(=O)COCC3)c4CC)cc
    5; CCc1c(cccc1S(=O)(=O)NC(Cc2cc(on2)c3cc
    c(s3)Cl)C(=O)N4CCC(CC4)OC)N5CCOCC5=O; CC
    c1c(cccc1[S](=O)(=O)N[CH](Cc2cc(on2)c3sc
    (Cl)cc3)C(=O)N4CC[CH](CC4)OC)N5CCOCC5=O    		 N-[(S)-1-[5-(5-Chloro-thiophen-2-yl)-isoxazol-3-ylmethyl]-2-(4-methoxy-piperidin-1-yl)-2-oxo-ethyl]-2-ethyl-3-(3-oxo-morpholin-4-yl)-benzenesulfonamide
    40297
    VYT
    CHEMBL4165093    		 14 C16 H18 N2 O5 InChI=1S/C16H18N2O5/c1-20
    -13-6-5-10(7-12(13)19)17-
    18-11-8-14(21-2)16(23-4)1
    5(9-11)22-3/h5-9,19H,1-4H
    3/b18-17+;
    AIRZFEKQGRSBNX-ISLYRVAYSA-N    		 COc1ccc(cc1O)/N=N/c2cc(c(c(c2)OC)OC)OC;
    COc1ccc(cc1O)N=Nc2cc(OC)c(OC)c(OC)c2; CO
    c1ccc(cc1O)N=Nc2cc(c(c(c2)OC)OC)OC    		 Azo-Combretastatin A4 (trans);
    2-methoxy-5-[(E)-(3,4,5-trimethoxyphenyl)diazenyl]phenol
    40298
    VYU
    CHEMBL1370095
    ZINC000000530859    		 1 C12 H19 N3 InChI=1S/C12H19N3/c1-2-14
    -7-9-15(10-8-14)12-5-3-11
    (13)4-6-12/h3-6H,2,7-10,1
    3H2,1H3;
    KEPUOYACJXZYTQ-UHFFFAOYSA-N    		 CCN1CCN(CC1)c2ccc(N)cc2; CCN1CCN(CC1)c1c
    cc(N)cc1; CCN1CCN(CC1)c2ccc(cc2)N    		 4-(4-ethylpiperazin-1-yl)aniline
    40299
    VYV
    CHEMBL4754131    		 4 C15 H18 N4 O5 S2 InChI=1S/C15H18N4O5S2/c16
    -26(23,24)14-8-6-13(7-9-1
    4)19-25(21,22)11-10-17-15
    (20)18-12-4-2-1-3-5-12/h1
    -9,19H,10-11H2,(H2,16,23,
    24)(H2,17,18,20);
    JWGFBEXNOWIWRP-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(N[S](=O)(=O)CCNC(=O)Nc
    2ccccc2)cc1; c1ccc(cc1)NC(=O)NCCS(=O)(=O
    )Nc2ccc(cc2)S(=O)(=O)N; c1ccccc1NC(NCCS(
    Nc2ccc(cc2)S(=O)(=O)N)(=O)=O)=O    		 4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide
    40300
    VYW
    ZINC000014083645    		 4 C22 H20 N4 O3 InChI=1S/C22H20N4O3/c27-2
    0-12-11-19(25-26(20)14-15
    -5-2-1-3-6-15)22(29)24-18
    -8-4-7-16(13-18)21(28)23-
    17-9-10-17/h1-8,11-13,17H
    ,9-10,14H2,(H,23,28)(H,24
    ,29);
    WTFTYKWBWNYQKS-UHFFFAOYSA-N    		 c1ccc(cc1)CN2C(=O)C=CC(=N2)C(=O)Nc3cccc(
    c3)C(=O)NC4CC4; O=C(NC1CC1)c2cccc(NC(=O)
    C3=NN(Cc4ccccc4)C(=O)C=C3)c2    		 ~{N}-[3-(cyclopropylcarbamoyl)phenyl]-6-oxidanylidene-1-(phenylmethyl)pyridazine-3-carboxamide
    40301
    VYY
    CHEMBL4746869    		 2 C16 H20 N4 O5 S2 InChI=1S/C16H20N4O5S2/c1-
    12-2-4-13(5-3-12)19-16(21
    )18-10-11-26(22,23)20-14-
    6-8-15(9-7-14)27(17,24)25
    /h2-9,20H,10-11H2,1H3,(H2
    ,17,24,25)(H2,18,19,21);
    YDAOBULQBPBUCA-UHFFFAOYSA-N    		 Cc1ccc(cc1)NC(=O)NCCS(=O)(=O)Nc2ccc(cc2)
    S(=O)(=O)N; N(C(NCCS(Nc1ccc(S(=O)(=O)N)c
    c1)(=O)=O)=O)c2ccc(C)cc2; Cc1ccc(NC(=O)N
    CC[S](=O)(=O)Nc2ccc(cc2)[S](N)(=O)=O)cc1    		 4-{[(2-{[(4-methylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide
    40302
    VYZ
    CHEMBL131469
    ZINC000016321384    		 1 C8 H8 N2 O3 InChI=1S/C8H8N2O3/c1-6(11
    )9-7-2-4-8(5-3-7)10(12)13
    /h2-5H,1H3,(H,9,11);
    NQRLPDFELNCFHW-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)[N](=O)=O; O=C(C)Nc1ccc
    (cc1)N(=O)=O; CC(=O)Nc1ccc(cc1)N(=O)=O    		 N-(4-nitrophenyl)acetamide
    40303
    VZ1
    CHEMBL4751791    		 2 C17 H22 N4 O5 S2 InChI=1S/C17H22N4O5S2/c1-
    12-9-13(2)11-15(10-12)20-
    17(22)19-7-8-27(23,24)21-
    14-3-5-16(6-4-14)28(18,25
    )26/h3-6,9-11,21H,7-8H2,1
    -2H3,(H2,18,25,26)(H2,19,
    20,22);
    BZBHIVDNNVDCQT-UHFFFAOYSA-N    		 Cc1cc(cc(c1)NC(=O)NCCS(=O)(=O)Nc2ccc(cc2
    )S(=O)(=O)N)C; Cc1cc(C)cc(NC(=O)NCC[S](=
    O)(=O)Nc2ccc(cc2)[S](N)(=O)=O)c1; c2c(NC
    (NCCS(Nc1ccc(S(=O)(=O)N)cc1)(=O)=O)=O)cc
    (cc2C)C    		 4-{[(2-{[(3,5-dimethylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide
    40304
    VZ2    		 1 C30 H34 Cl N7 O2 InChI=1S/C30H34ClN7O2/c1-
    20-7-4-8-26(35-20)21-10-1
    1-23(25(31)18-21)24-17-22
    -19-34-30(33-13-6-15-37-1
    4-5-9-27(37)39)36-28(22)3
    8(29(24)40)16-3-2-12-32/h
    4,7-8,10-11,17-19H,2-3,5-
    6,9,12-16,32H2,1H3,(H,33,
    34,36);
    JKMPPFJOKQMACK-UHFFFAOYSA-N    		 Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(
    C3=O)CCCCN)NCCCN5CCCC5=O; Cc1cccc(n1)c2c
    cc(c(Cl)c2)C3=Cc4cnc(NCCCN5CCCC5=O)nc4N(
    CCCCN)C3=O    		 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[3-(2-oxidanylidenepyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one
    40305
    VZ3
    ZINC000019828975    		 1 C8 H10 Br N O3 S InChI=1S/C8H10BrNO3S/c1-1
    0-14(11,12)6-3-4-8(13-2)7
    (9)5-6/h3-5,10H,1-2H3;
    UCLZQLJVIIOZHG-UHFFFAOYSA-N    		 CNS(=O)(=O)c1ccc(c(c1)Br)OC; COc1ccc(cc1
    Br)S(=O)(=O)NC; CN[S](=O)(=O)c1ccc(OC)c(
    Br)c1    		 3-bromo-4-methoxy-N-methylbenzene-1-sulfonamide
    40306
    VZ4
    CHEMBL190451
    ZINC000014952571    		 3 C20 H27 N O4 S InChI=1S/C20H27NO4S/c1-3-
    12-10-16-13(11-18(12)25-2
    6(21,23)24)4-5-15-14(16)8
    -9-20(2)17(15)6-7-19(20)2
    2/h10-11,14-15,17H,3-9H2,
    1-2H3,(H2,21,23,24)/t14-,
    15+,17-,20-/m0/s1;
    GTMOGHHWTKSVCD-MQJTVSLUSA-N    		 CCc1cc2[CH]3CC[C]4(C)[CH](CCC4=O)[CH]3CC
    c2cc1O[S](N)(=O)=O; CCc1cc2c(cc1OS(=O)(=
    O)N)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O
    )C; O=S(=O)(Oc1cc3c(cc1CC)C2CCC4(C(=O)CC
    C4C2CC3)C)N; CCc1cc2c(cc1OS(=O)(=O)N)CCC
    3C2CCC4(C3CCC4=O)C; CCc1cc2[C@H]3CC[C@@]
    4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O[S](N)(
    =O)=O    		 (9beta)-2-ethyl-17-oxoestra-1(10),2,4-trien-3-yl sulfamate
    40307
    VZ5
    CHEMBL366014
    ZINC000003975453    		 2 C20 H29 N O4 S InChI=1S/C20H29NO4S/c1-3-
    12-10-16-13(11-18(12)25-2
    6(21,23)24)4-5-15-14(16)8
    -9-20(2)17(15)6-7-19(20)2
    2/h10-11,14-15,17,19,22H,
    3-9H2,1-2H3,(H2,21,23,24)
    /t14-,15+,17-,19-,20-/m0/
    s1;
    POSDSPVRJAJSEI-SSGANFLRSA-N    		 CCc1cc2c(cc1OS(=O)(=O)N)CC[C@@H]3[C@@H]2
    CC[C@]4([C@H]3CC[C@@H]4O)C; CCc1cc2c(cc1
    OS(=O)(=O)N)CCC3C2CCC4(C3CCC4O)C; O=S(=O
    )(Oc1cc4c(cc1CC)C3CCC2(C(CCC2O)C3CC4)C)N
    ; CCc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H
    ]4[C@@H]3CCc2cc1O[S](N)(=O)=O; CCc1cc2[C
    H]3CC[C]4(C)[CH](O)CC[CH]4[CH]3CCc2cc1O[
    S](N)(=O)=O    		 (14beta,17alpha)-2-ethyl-17-hydroxyestra-1(10),2,4-trien-3-yl sulfamate
    40308
    VZ6    		 2 C21 H23 F2 N9 O10 P2 InChI=1S/C21H23F2N9O10P2/
    c22-11-8-1-9(31-6-30-14-1
    9(31)27-5-28-20(14)33)15(
    11)41-44(36,37)39-3-10-16
    (42-43(34,35)38-2-8)12(23
    )21(40-10)32-7-29-13-17(2
    4)25-4-26-18(13)32/h4-12,
    15-16,21H,1-3H2,(H,34,35)
    (H,36,37)(H2,24,25,26)(H,
    27,28,33)/t8-,9-,10-,11-,
    12-,15+,16-,21-/m1/s1;
    QBIOYLVMQXGNNG-PKISWWTFSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(
    =O)O[C@@H]5[C@H](F)[C@@H](CO[P](O)(=O)O[
    C@H]4[C@H]3F)C[C@H]5n6cnc7C(=O)NC=Nc67;
    c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@
    H](O3)COP(=O)(O[C@H]5[C@@H](C[C@@H]([C@H
    ]5F)COP(=O)(O4)O)n6cnc7c6N=CNC7=O)O)F)N;
    c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC
    5C(CC(C5F)COP(=O)(O4)O)n6cnc7c6N=CNC7=O)
    O)F)N; Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](
    O)(=O)O[CH]5[CH](F)[CH](CO[P](O)(=O)O[CH
    ]4[CH]3F)C[CH]5n6cnc7C(=O)NC=Nc67    		 9-[(1~{S},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-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
    40309
    VZ7    		 0 C11 H13 Cl O3 InChI=1S/C11H13ClO3/c1-11
    (2,7-15-10(13)14)8-4-3-5-
    9(12)6-8/h3-6H,7H2,1-2H3,
    (H,13,14);
    GZOXMJOUUULDTN-UHFFFAOYSA-N    		 CC(C)(c1cccc(c1)Cl)COC(=O)O; CC(C)(COC(=
    O)O)c1cccc(c1)Cl; CC(C)(COC(O)=O)c1cccc(
    Cl)c1    		 2-(3-chlorophenyl)-2-methylpropyl hydrogen carbonate
    40310
    VZ9
    ZINC000019606973    		 1 C13 H19 F N2 O InChI=1S/C13H19FN2O/c14-1
    3-3-1-12(2-4-13)11-16-7-5
    -15(6-8-16)9-10-17/h1-4,1
    7H,5-11H2;
    KCZHNDKCJQKXCG-UHFFFAOYSA-N    		 OCCN1CCN(CC1)Cc2ccc(F)cc2; c1cc(ccc1CN2C
    CN(CC2)CCO)F; OCCN1CCN(CC1)Cc1ccc(F)cc1    		 2-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}ethan-1-ol
    40311
    VZA
    CHEMBL397209
    DB16754
    ZINC000025720700    		 5 C6 H12 N O2 P InChI=1S/C6H12NO2P/c1-10(
    8,9)6-2-4-7-5-3-6/h2,7H,3
    -5H2,1H3,(H,8,9);
    MFUKVPOVVKKLRQ-UHFFFAOYSA-N    		 C[P](O)(=O)C1=CCNCC1; CP(=O)(C1=CCNCC1)O methyl(1,2,3,6-tetrahydropyridin-4-yl)phosphinic acid;
    1,2,5,6-Tetrahydropyridin-4-yl)methylphosphinic acid;
    TPMPA
    40312
    VZB    		 1 C23 H37 N3 O5 InChI=1S/C23H37N3O5/c1-23
    (2)17-11-26(18(28)13-31-1
    6-6-4-3-5-7-16)20(19(17)2
    3)22(30)25-15(12-27)10-14
    -8-9-24-21(14)29/h14-17,1
    9-20,27H,3-13H2,1-2H3,(H,
    24,29)(H,25,30)/t14-,15+,
    17-,19-,20-/m0/s1;
    ZRLOCCWLJNUDPY-SSGANFLRSA-N    		 CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO)
    C[CH]3CCNC3=O)C(=O)COC4CCCCC4; CC1(C2C1C
    (N(C2)C(=O)COC3CCCCC3)C(=O)NC(CC4CCNC4=O
    )CO)C; CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(
    =O)N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)COC4CC
    CCC4; CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CO)N(
    CC21)C(=O)COC1CCCCC1; CC1([C@@H]2[C@H]1[
    C@H](N(C2)C(=O)COC3CCCCC3)C(=O)N[C@@H](C
    [C@@H]4CCNC4=O)CO)C    		 (1R,2S,5R)-3-[(cyclohexyloxy)acetyl]-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;
    MPI64
    40313
    VZC
    ZINC000019502984    		 0 C10 H10 N2 O InChI=1S/C10H10N2O/c1-12(
    10(13)7-8-11)9-5-3-2-4-6-
    9/h2-6H,7H2,1H3;
    TYNMTKVSZGKSFB-UHFFFAOYSA-N    		 CN(C(=O)CC#N)c1ccccc1; CN(c1ccccc1)C(=O)
    CC#N    		 2-cyano-N-methyl-N-phenylacetamide
    40314
    VZD
    CHEMBL4781400    		 4 C15 H17 F N4 O5 S2 InChI=1S/C15H17FN4O5S2/c1
    6-11-1-3-12(4-2-11)19-15(
    21)18-9-10-26(22,23)20-13
    -5-7-14(8-6-13)27(17,24)2
    5/h1-8,20H,9-10H2,(H2,17,
    24,25)(H2,18,19,21);
    RNTJUUSYPCOMRZ-UHFFFAOYSA-N    		 N(c1ccc(F)cc1)C(NCCS(Nc2ccc(cc2)S(N)(=O)
    =O)(=O)=O)=O; N[S](=O)(=O)c1ccc(N[S](=O)
    (=O)CCNC(=O)Nc2ccc(F)cc2)cc1; c1cc(ccc1N
    C(=O)NCCS(=O)(=O)Nc2ccc(cc2)S(=O)(=O)N)F    		 4-{[(2-{[(4-fluorophenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide
    40315
    VZE    		 1 C34 H39 N O4 InChI=1S/C34H39NO4/c1-2-3
    -4-5-6-12-23-35(25-27-17-
    20-30(21-18-27)39-33-16-1
    1-10-15-31(33)36)26-28-19
    -22-34(32(37)24-28)38-29-
    13-8-7-9-14-29/h7-11,13-2
    2,24,36-37H,2-6,12,23,25-
    26H2,1H3;
    LSXDYGAOQCUIBL-UHFFFAOYSA-N    		 CCCCCCCCN(Cc1ccc(Oc2ccccc2O)cc1)Cc3ccc(O
    c4ccccc4)c(O)c3; CCCCCCCCN(Cc1ccc(cc1)Oc
    2ccccc2O)Cc3ccc(c(c3)O)Oc4ccccc4    		 5-[[octyl-[[4-(2-oxidanylphenoxy)phenyl]methyl]amino]methyl]-2-phenoxy-phenol
    40316
    VZF    		 1 C20 H28 N6 O4 InChI=1S/C20H28N6O4/c1-13
    (2)26-18-16(22-20(26)29)1
    7(21-12-14-4-6-15(30-3)7-
    5-14)23-19(24-18)25(8-10-
    27)9-11-28/h4-7,13,27-28H
    ,8-12H2,1-3H3,(H,22,29)(H
    ,21,23,24);
    PNROCVKVRSRTPH-UHFFFAOYSA-N    		 CC(C)N1c2c(c(nc(n2)N(CCO)CCO)NCc3ccc(cc3
    )OC)NC1=O; COc1ccc(CNc2nc(nc3N(C(C)C)C(=
    O)Nc23)N(CCO)CCO)cc1    		 2-[bis(2-hydroxyethyl)amino]-6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7~{H}-purin-8-one
    40317
    VZG
    CHEMBL4803775    		 2 C24 H26 N8 O4 InChI=1S/C24H26N8O4/c1-25
    -23(34)20-18(12-19(30-31-
    20)27-22(33)13-8-9-13)26-
    16-7-5-6-14(21(16)36-4)15
    -10-11-17(29-28-15)24(35)
    32(2)3/h5-7,10-13H,8-9H2,
    1-4H3,(H,25,34)(H2,26,27,
    30,33);
    YRGAWFHWYYVABX-UHFFFAOYSA-N    		 C(c2c(cc(NC(C1CC1)=O)nn2)Nc3c(c(ccc3)c4c
    cc(nn4)C(=O)N(C)C)OC)(NC)=O; CNC(=O)c1c(
    cc(nn1)NC(=O)C2CC2)Nc3cccc(c3OC)c4ccc(nn
    4)C(=O)N(C)C; CNC(=O)c1nnc(NC(=O)C2CC2)c
    c1Nc3cccc(c4ccc(nn4)C(=O)N(C)C)c3OC    		 6-[(cyclopropanecarbonyl)amino]-4-({3-[6-(dimethylcarbamoyl)pyridazin-3-yl]-2-methoxyphenyl}amino)-N-methylpyridazine-3-carboxamide
    40318
    VZH
    CHEMBL3932992
    ZINC000000336924    		 1 C9 H11 N O2 InChI=1S/C9H11NO2/c1-10-9
    (11)7-3-5-8(12-2)6-4-7/h3
    -6H,1-2H3,(H,10,11);
    SIOAPROKUUGJAQ-UHFFFAOYSA-N    		 CNC(=O)c1ccc(OC)cc1; CNC(=O)c1ccc(cc1)OC
    ; COc1ccc(cc1)C(=O)NC    		 4-methoxy-N-methylbenzamide
    40319
    VZI    		 6 C26 H20 N4 O5 InChI=1S/C26H20N4O5/c31-2
    2-12-17(10-11-24(22)34-20
    -7-2-1-3-8-20)15-30-16-19
    (28-29-30)14-27-25(32)21-
    13-18-6-4-5-9-23(18)35-26
    (21)33/h1-13,16,31H,14-15
    H2,(H,27,32);
    VYCONRDQVKDCGH-UHFFFAOYSA-N    		 Oc1cc(Cn2cc(CNC(=O)C3=Cc4ccccc4OC3=O)nn2
    )ccc1Oc5ccccc5; c1ccc(cc1)Oc2ccc(cc2O)Cn
    3cc(nn3)CNC(=O)C4=Cc5ccccc5OC4=O    		 2-oxidanylidene-~{N}-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methyl]chromene-3-carboxamide
    40320
    VZJ
    CHEMBL4804058    		 2 C21 H21 N7 O3 InChI=1S/C21H21N7O3/c1-22
    -21(30)17-15(11-16(27-28-
    17)26-20(29)12-7-8-12)25-
    14-6-3-5-13(18(14)31-2)19
    -23-9-4-10-24-19/h3-6,9-1
    2H,7-8H2,1-2H3,(H,22,30)(
    H2,25,26,27,29);
    XPHMHCUYKWFASJ-UHFFFAOYSA-N    		 CNC(=O)c1c(cc(nn1)NC(=O)C2CC2)Nc3cccc(c3
    OC)c4ncccn4; COc3c(Nc2c(nnc(NC(C1CC1)=O)
    c2)C(NC)=O)cccc3c4ncccn4; CNC(=O)c1nnc(N
    C(=O)C2CC2)cc1Nc3cccc(c3OC)c4ncccn4    		 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(pyrimidin-2-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide
    40321
    VZK    		 3 C20 H21 N2 InChI=1S/C20H21N2/c1-21(2
    )20-9-8-18-14-17(6-7-19(1
    8)15-20)5-4-16-10-12-22(3
    )13-11-16/h4-15H,1-3H3/q+
    1;
    LJEHGRUCASFWGC-UHFFFAOYSA-N    		 CN(C)c1ccc2cc(C=Cc3cc[n+](C)cc3)ccc2c1;
    C[n+]1ccc(cc1)/C=C/c2ccc3cc(ccc3c2)N(C)C
    ; C[n+]1ccc(cc1)C=Cc2ccc3cc(ccc3c2)N(C)C
    ; CN(C)c1ccc2cc(\C=C\c3cc[n+](C)cc3)ccc2
    c1    		 ~{N},~{N}-dimethyl-6-[(~{E})-2-(1-methylpyridin-1-ium-4-yl)ethenyl]naphthalen-2-amine
    40322
    VZL
    CHEMBL4540918    		 1 C12 H15 N3 O InChI=1S/C12H15N3O/c1-9-4
    -3-7-15-8-11(14-12(9)15)5
    -6-13-10(2)16/h3-4,7-8H,5
    -6H2,1-2H3,(H,13,16);
    YAUPVPHLZDGKRJ-UHFFFAOYSA-N    		 Cc1cccn2c1nc(c2)CCNC(=O)C; CC(=O)NCCc1cn
    2cccc(C)c2n1    		 N-{2-[(4R)-8-methylimidazo[1,2-a]pyridin-2-yl]ethyl}acetamide
    40323
    VZM
    CHEMBL1580797
    ZINC000000157953    		 3 C11 H11 N3 O2 S InChI=1S/C11H11N3O2S/c1-1
    6-9-5-4-8(7-12-9)13-11(15
    )14-10-3-2-6-17-10/h2-7H,
    1H3,(H2,13,14,15);
    QQTNSKDCQAMODS-UHFFFAOYSA-N    		 COc1ccc(NC(=O)Nc2sccc2)cn1; N(c1cccs1)C(
    =O)Nc2cnc(cc2)OC; COc1ccc(cn1)NC(=O)Nc2c
    ccs2    		 N-(6-methoxypyridin-3-yl)-N'-thiophen-2-ylurea
    40324
    VZN    		 4 C14 H14 N2 O5 InChI=1S/C14H14N2O5/c1-10
    -13(17)6-3-7-14(10)20-8-1
    1-4-2-5-12(15-11)9-21-16(
    18)19/h2-7,17H,8-9H2,1H3;
    HATXSLFGYGTJIL-UHFFFAOYSA-N    		 Cc1c(cccc1OCc2cccc(n2)CO[N+](=O)[O-])O;
    Cc1c(O)cccc1OCc2cccc(CO[N+]([O-])=O)n2;
    Oc1cccc(OCc2cccc(CO[N+]([O-])=O)n2)c1C    		 {6-[(3-hydroxy-2-methylphenoxy)methyl]pyridin-2-yl}methyl nitrate
    40325
    VZO    		 2 C27 H34 N8 O3 InChI=1S/C27H34N8O3/c1-18
    (2)35-16-21(27(37)32-25-1
    2-22(29-5-10-38-4)20(13-2
    8)14-30-25)26-24(35)11-19
    (23(17-36)31-26)15-34-8-6
    -33(3)7-9-34/h11-12,14,16
    -18H,5-10,15H2,1-4H3,(H2,
    29,30,32,37);
    JOGBCZWNFGWQHB-UHFFFAOYSA-N    		 CC(C)n1cc(c2c1cc(c(n2)C=O)CN3CCN(CC3)C)C
    (=O)Nc4cc(c(cn4)C#N)NCCOC; COCCNc1cc(NC(
    =O)c2cn(C(C)C)c3cc(CN4CCN(C)CC4)c(C=O)nc
    23)ncc1C#N    		 N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-yl-pyrrolo[3,2-b]pyridine-3-carboxamide
    40326
    VZP
    ZINC000042838879    		 3 C9 H18 N2 O3 S InChI=1S/C9H18N2O3S/c1-7(
    2)10-9(12)11(3)8-4-5-15(1
    3,14)6-8/h7-8H,4-6H2,1-3H
    3,(H,10,12)/t8-/m1/s1;
    RMWFRPZNASSVCZ-MRVPVSSYSA-N    		 CC(C)NC(=O)N(C)C1CCS(=O)(=O)C1; CC(C)NC(
    =O)N(C)[C@@H]1CC[S](=O)(=O)C1; N(C1CCS(C
    1)(=O)=O)(C(=O)NC(C)C)C; CC(C)NC(=O)N(C)
    [CH]1CC[S](=O)(=O)C1; CC(C)NC(=O)N(C)[C@
    @H]1CCS(=O)(=O)C1    		 N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-methyl-N'-propan-2-ylurea
    40327
    VZQ
    ZINC000002572859    		 1 C10 H10 O4 InChI=1S/C10H10O4/c1-7(11
    )14-6-8-2-4-9(5-3-8)10(12
    )13/h2-5H,6H2,1H3,(H,12,1
    3);
    DLMONAQGOXNQGP-UHFFFAOYSA-N    		 CC(=O)OCc1ccc(cc1)C(O)=O; CC(=O)OCc1ccc(
    cc1)C(=O)O; O=C(O)c1ccc(COC(C)=O)cc1    		 4-[(acetyloxy)methyl]benzoic acid
    40328
    VZR    		 4 C26 H21 N3 O5 InChI=1S/C26H21N3O5/c1-17
    -11-26(31)34-25-13-21(8-9
    -22(17)25)32-16-19-15-29(
    28-27-19)14-18-7-10-24(23
    (30)12-18)33-20-5-3-2-4-6
    -20/h2-13,15,30H,14,16H2,
    1H3;
    ZRIHXCXHNUJXDW-UHFFFAOYSA-N    		 CC1=CC(=O)Oc2cc(OCc3cn(Cc4ccc(Oc5ccccc5)
    c(O)c4)nn3)ccc12; CC1=CC(=O)Oc2c1ccc(c2)
    OCc3cn(nn3)Cc4ccc(c(c4)O)Oc5ccccc5    		 4-methyl-7-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methoxy]chromen-2-one
    40329
    VZS
    CHEMBL1490395
    ZINC000000611720    		 8 C11 H13 N5 O2 InChI=1S/C11H13N5O2/c1-8-
    3-4-10(18-2)9(5-8)14-11(1
    7)15-16-6-12-13-7-16/h3-7
    H,1-2H3,(H2,14,15,17);
    WMVVWYCMGLIOCC-UHFFFAOYSA-N    		 Cc1ccc(c(c1)NC(=O)Nn2cnnc2)OC; N(n1cnnc1
    )C(=O)Nc2cc(C)ccc2OC; COc1ccc(C)cc1NC(=O
    )Nn2cnnc2    		 N-(2-methoxy-5-methylphenyl)-N'-4H-1,2,4-triazol-4-ylurea
    40330
    VZT    		 1 C29 H33 F2 N3 O5 InChI=1S/C29H33F2N3O5/c1-
    29(2)22-14-34(24(23(22)29
    )27(37)33-21(15-35)13-18-
    11-12-32-26(18)36)28(38)3
    9-25(16-3-7-19(30)8-4-16)
    17-5-9-20(31)10-6-17/h3-1
    0,18,21-25,35H,11-15H2,1-
    2H3,(H,32,36)(H,33,37)/t1
    8-,21+,22-,23-,24-/m0/s1;
    VEVIPXKCWNADLF-GXWFBMCDSA-N    		 CC1(C2C1C(N(C2)C(=O)OC(c3ccc(cc3)F)c4ccc
    (cc4)F)C(=O)NC(CC5CCNC5=O)CO)C; O=C1NCCC
    1CC(CO)NC(=O)C1C2C(CN1C(=O)OC(c1ccc(F)cc
    1)c1ccc(F)cc1)C2(C)C; CC1([C@@H]2[C@H]1[
    C@H](N(C2)C(=O)OC(c3ccc(cc3)F)c4ccc(cc4)
    F)C(=O)N[C@@H](C[C@@H]5CCNC5=O)CO)C; CC1
    (C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO)C[C
    H]3CCNC3=O)C(=O)OC(c4ccc(F)cc4)c5ccc(F)c
    c5; CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)
    N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)OC(c4ccc(
    F)cc4)c5ccc(F)cc5    		 bis(4-fluorophenyl)methyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
    40331
    VZU
    ZINC000020374335    		 1 C10 H14 N2 O2 InChI=1S/C10H14N2O2/c1-3-
    14-10(13)12(2)9-6-4-8(11)
    5-7-9/h4-7H,3,11H2,1-2H3;
    LEIXYDVFMCKKLG-UHFFFAOYSA-N    		 CCOC(=O)N(C)c1ccc(cc1)N; Nc1ccc(cc1)N(C)
    C(=O)OCC; CCOC(=O)N(C)c1ccc(N)cc1    		 ethyl (4-aminophenyl)methylcarbamate
    40332
    VZV
    CHEMBL2315843
    ZINC000095594044    		 2 C29 H32 Cl2 N4 O2 S InChI=1S/C29H32Cl2N4O2S/c
    1-17(2)23-24(27(37)34-16-
    6-7-22(34)26(36)33(4)5)38
    -28-32-29(3,19-10-14-21(3
    1)15-11-19)25(35(23)28)18
    -8-12-20(30)13-9-18/h8-15
    ,17,22,25H,6-7,16H2,1-5H3
    /t22-,25+,29-/m0/s1;
    BWUMOCARMRPCIP-HQQGYVGFSA-N    		 CC(C)C1=C(SC2=N[C@](C)([C@H](N12)c3ccc(C
    l)cc3)c4ccc(Cl)cc4)C(=O)N5CCC[C@H]5C(=O)
    N(C)C; CC(C)C1=C(SC2=N[C@@]([C@H](N12)c3
    ccc(cc3)Cl)(C)c4ccc(cc4)Cl)C(=O)N5CCC[C@
    H]5C(=O)N(C)C; O=C(N(C)C)C5N(C(=O)C=3SC4
    =NC(c1ccc(Cl)cc1)(C(c2ccc(Cl)cc2)N4C=3C(
    C)C)C)CCC5; CC(C)C1=C(SC2=N[C](C)([CH](N
    12)c3ccc(Cl)cc3)c4ccc(Cl)cc4)C(=O)N5CCC[
    CH]5C(=O)N(C)C; CC(C)C1=C(SC2=NC(C(N12)c
    3ccc(cc3)Cl)(C)c4ccc(cc4)Cl)C(=O)N5CCCC5
    C(=O)N(C)C    		 1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-N,N-dimethyl-L-prolinamide
    40333
    VZW    		 1 C24 H23 F N4 O6 S InChI=1S/C24H23FN4O6S/c25
    -19-11-17-20(29(15-3-4-15
    )13-18(22(17)30)24(32)33)
    12-21(19)27-7-9-28(10-8-2
    7)23(31)14-1-5-16(6-2-14)
    36(26,34)35/h1-2,5-6,11-1
    3,15H,3-4,7-10H2,(H,32,33
    )(H2,26,34,35);
    NFIHVLQCZFRQQT-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)N2CCN(CC2)c3cc4c(cc3F)C(=O
    )C(=CN4C5CC5)C(=O)O)S(=O)(=O)N; N[S](=O)
    (=O)c1ccc(cc1)C(=O)N2CCN(CC2)c3cc4N(C=C(
    C(O)=O)C(=O)c4cc3F)C5CC5    		 1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-(4-sulfamoylphenyl)carbonylpiperazin-1-yl]quinoline-3-carboxylic acid
    40334
    VZX    		 0 C31 H28 N4 InChI=1S/C31H28N4/c1(10-2
    0-32-30-22-12-2-6-16-26(2
    2)34-27-17-7-3-13-23(27)3
    0)11-21-33-31-24-14-4-8-1
    8-28(24)35-29-19-9-5-15-2
    5(29)31/h2-9,12-19H,1,10-
    11,20-21H2,(H,32,34)(H,33
    ,35);
    ZDZDJUSBDOZJNB-UHFFFAOYSA-N    		 C(CCNc1c2ccccc2nc3ccccc13)CCNc4c5ccccc5n
    c6ccccc46; c1ccc2c(c1)c(c3ccccc3n2)NCCCC
    CNc4c5ccccc5nc6c4cccc6    		 ~{N},~{N}'-di(acridin-9-yl)pentane-1,5-diamine
    40335
    VZY
    CHEMBL456202
    ZINC000000083665    		 2 C10 H11 N O3 InChI=1S/C10H11NO3/c1-7-3
    -2-4-8(5-7)10(14)11-6-9(1
    2)13/h2-5H,6H2,1H3,(H,11,
    14)(H,12,13);
    YKAKNMHEIJUKEX-UHFFFAOYSA-N    		 c1c(cc(cc1)C)C(NCC(O)=O)=O; Cc1cccc(c1)C
    (=O)NCC(=O)O; Cc1cccc(c1)C(=O)NCC(O)=O    		 N-(3-methylbenzene-1-carbonyl)glycine
    40336
    VZZ
    DB08712
    ZINC000053683316    		 2 C12 H22 O4 S InChI=1S/C12H22O4S/c13-11
    (14)9-7-5-3-1-2-4-6-8-10-
    16-12(15)17/h1-10H2,(H,13
    ,14)(H,15,17);
    XSZQJZYGKSSUAF-UHFFFAOYSA-N    		 O=C(OCCCCCCCCCCC(=O)O)S; C(CCCCCOC(=O)S)
    CCCCC(=O)O; OC(=O)CCCCCCCCCCOC(S)=O    		 11-[(MERCAPTOCARBONYL)OXY]UNDECANOIC ACID
    40337
    W    		 0 W InChI=1S/W/q+6;
    FZFRVZDLZISPFJ-UHFFFAOYSA-N    		 [W+6] TUNGSTEN ION
    40338
    W00
    CHEMBL5306118
    ZINC000000137314    		 1 C10 H11 F N2 O2 S InChI=1S/C10H11FN2O2S/c11
    -7-1-3-8(4-2-7)13-10(15)6
    -16-5-9(12)14/h1-4H,5-6H2
    ,(H2,12,14)(H,13,15);
    XIWFXWLWDYFVFK-UHFFFAOYSA-N    		 NC(=O)CSCC(=O)Nc1ccc(F)cc1; O=C(Nc1ccc(F
    )cc1)CSCC(N)=O; c1cc(ccc1NC(=O)CSCC(=O)N
    )F    		 2-[(2-amino-2-oxoethyl)sulfanyl]-N-(4-fluorophenyl)acetamide
    40339
    W01
    CHEMBL82304
    DB08713
    ZINC000003590249    		 1 C17 H21 N5 O2 InChI=1S/C17H21N5O2/c1-11
    -8-14(17-18-21-22(4)19-17
    )9-12(2)16(11)23-7-5-6-15
    -10-13(3)20-24-15/h8-10H,
    5-7H2,1-4H3;
    RVZKQTQAFHEOKT-UHFFFAOYSA-N    		 Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3nnn(n3)C;
    n1n(nnc1c3cc(c(OCCCc2onc(c2)C)c(c3)C)C)C
    ; Cn1nnc(n1)c2cc(C)c(OCCCc3onc(C)c3)c(C)
    c2    		 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL;
    WIN61209
    40340
    W02
    DB08714
    ZINC000006521985    		 1 C17 H21 N5 O2 InChI=1S/C17H21N5O2/c1-11
    -8-15(22-19-14(4)18-21-22
    )9-12(2)17(11)23-7-5-6-16
    -10-13(3)20-24-16/h8-10H,
    5-7H2,1-4H3;
    DRCNRTRGWUYJBH-UHFFFAOYSA-N    		 Cc1cc(cc(c1OCCCc2cc(no2)C)C)n3nc(nn3)C;
    n1c(nnn1c3cc(c(OCCCc2onc(c2)C)c(c3)C)C)C
    ; Cc1cc(CCCOc2c(C)cc(cc2C)n3nnc(C)n3)on1    		 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[4-METHYL-2H-TETRAZOL-2-YL]-PHENOL;
    WIN68934
    40341
    W03
    DB08715
    ZINC000006521984    		 1 C19 H22 N2 O3 InChI=1S/C19H22N2O3/c1-12
    -8-16(18-11-23-15(4)20-18
    )9-13(2)19(12)22-7-5-6-17
    -10-14(3)21-24-17/h8-11H,
    5-7H2,1-4H3;
    SLPKYEWAKMNCPT-UHFFFAOYSA-N    		 o1cc(nc1C)c3cc(c(OCCCc2onc(c2)C)c(c3)C)C
    ; Cc1occ(n1)c2cc(C)c(OCCCc3onc(C)c3)c(C)
    c2; Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3coc(n3
    )C    		 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL;
    WIN65099
    40342
    W04
    CHEMBL4528458
    ZINC000019844240    		 1 C9 H13 N3 O InChI=1S/C9H13N3O/c1-7-3-
    4-11-8(5-7)12-9(13)6-10-2
    /h3-5,10H,6H2,1-2H3,(H,11
    ,12,13);
    MKMXMYQLOQBORD-UHFFFAOYSA-N    		 Cc1ccnc(c1)NC(=O)CNC; N(C(=O)CNC)c1cc(cc
    n1)C; CNCC(=O)Nc1cc(C)ccn1    		 N~2~-methyl-N-(4-methylpyridin-2-yl)glycinamide
    40343
    W05
    ZINC000016051595    		 2 C12 H21 N3 O6 S InChI=1S/C12H21N3O6S/c1-6
    (11(18)19)14-10(17)8(5-22
    )15-9(16)4-2-3-7(13)12(20
    )21/h6-8,22H,2-5,13H2,1H3
    ,(H,14,17)(H,15,16)(H,18,
    19)(H,20,21)/t6-,7+,8+/m1
    /s1;
    SYXVLKYCLDJBRU-CSMHCCOUSA-N    		 O=C(NC(C(=O)O)C)C(NC(=O)CCCC(C(=O)O)N)CS
    ; C[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(
    O)=O)C(O)=O; C[C@H](C(=O)O)NC(=O)[C@H](C
    S)NC(=O)CCC[C@@H](C(=O)O)N; C[C@@H](NC(=
    O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=
    O; CC(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)
    O)N    		 DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-ALANINE
    40344
    W06
    ZINC000584905736    		 4 C17 H11 F11 N2 O3 InChI=1S/C17H11F11N2O3/c1
    8-13(19,14(20,21)15(22,23
    )16(24,25)17(26,27)28)12(
    33)30-10(11(31)32)5-7-6-2
    9-9-4-2-1-3-8(7)9/h1-4,6,
    10,29H,5H2,(H,30,33)(H,31
    ,32)/t10-/m0/s1;
    HOHTXGBLBJYLPP-JTQLQIEISA-N    		 c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C(
    C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F; OC(=O)
    [C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F
    )(F)C(F)(F)C(F)(F)C(F)(F)F; OC(=O)[CH](C
    c1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F
    )(F)C(F)(F)C(F)(F)F; c1ccc2c(c1)c(c[nH]2
    )C[C@@H](C(=O)O)NC(=O)C(C(C(C(C(F)(F)F)(
    F)F)(F)F)(F)F)(F)F    		 (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,6-undecakis(fluoranyl)hexanoylamino]propanoic acid
    40345
    W07
    ZINC000095920962    		 1 C24 H34 O5 InChI=1S/C24H34O5/c1-23(2
    ,3)22(27)16-29-21-12-8-18
    (9-13-21)24(4,5)17-6-10-2
    0(11-7-17)28-15-19(26)14-
    25/h6-13,19,22,25-27H,14-
    16H2,1-5H3/t19-,22-/m0/s1;
    NSXHQTLHHLJUGK-UGKGYDQZSA-N    		 O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(
    C)C)CC(O)CO; CC(C)(C)C(COc1ccc(cc1)C(C)(
    C)c2ccc(cc2)OCC(CO)O)O; CC(C)(C)[CH](O)C
    Oc1ccc(cc1)C(C)(C)c2ccc(OC[CH](O)CO)cc2;
    CC(C)(C)[C@@H](O)COc1ccc(cc1)C(C)(C)c2c
    cc(OC[C@@H](O)CO)cc2; CC(C)(C)[C@H](COc1
    ccc(cc1)C(C)(C)c2ccc(cc2)OC[C@H](CO)O)O    		 (2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)propan-2-yl]phenoxy}propane-1,2-diol
    40346
    W08
    CHEMBL5282296
    ZINC000257299025    		 1 C16 H23 N7 O4 InChI=1S/C16H23N7O4/c1-22
    -4-2-8(3-5-22)21-15(26)12
    -10(24)11(25)16(27-12)23-
    7-20-9-13(17)18-6-19-14(9
    )23/h6-8,10-12,16,24-25H,
    2-5H2,1H3,(H,21,26)(H2,17
    ,18,19)/t10-,11+,12-,16+/
    m0/s1;
    ROJYDYHGBJZLCS-MEQWQQMJSA-N    		 CN1CCC(CC1)NC(=O)C2C(C(C(O2)n3cnc4c3ncnc
    4N)O)O; CN1CCC(CC1)NC(=O)[CH]2O[CH]([CH]
    (O)[CH]2O)n3cnc4c(N)ncnc34; CN1CCC(CC1)N
    C(=O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc
    4c(N)ncnc34; CN1CCC(CC1)NC(=O)[C@@H]2[C@
    H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O    		 (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(1-methylpiperidin-4-yl)-3,4-bis(oxidanyl)oxolane-2-carboxamide;
    (2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxy-N-(1-methyl-4-piperidinyl)tetrahydro-2-furancarboxamide;
    (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-(1-methylpiperidin-4-yl)oxolane-2-carboxamide
    40347
    W09
    ZINC000219081702    		 2 C20 H11 F17 N2 O3 InChI=1S/C20H11F17N2O3/c2
    1-13(22,12(42)39-10(11(40
    )41)5-7-6-38-9-4-2-1-3-8(
    7)9)14(23,24)15(25,26)16(
    27,28)17(29,30)18(31,32)1
    9(33,34)20(35,36)37/h1-4,
    6,10,38H,5H2,(H,39,42)(H,
    40,41)/t10-/m0/s1;
    HXHWGNOIRHNHBC-JTQLQIEISA-N    		 c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C(
    C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(
    F)F)(F)F)(F)F; OC(=O)[C@H](Cc1c[nH]c2ccc
    cc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C
    (F)(F)C(F)(F)C(F)(F)C(F)(F)F; FC(F)(F)C(
    F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)
    C(F)(F)C(=O)NC(C(=O)O)Cc2c1ccccc1nc2; c1
    ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)C
    (C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)
    F)(F)F)(F)F)(F)F; OC(=O)[CH](Cc1c[nH]c2c
    cccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F
    )C(F)(F)C(F)(F)C(F)(F)C(F)(F)F    		 N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)-L-tryptophan
    40348
    W0A
    ZINC000000200671    		 4 C12 H15 N3 O InChI=1S/C12H15N3O/c1-2-5
    -12(16)13-8-11-14-9-6-3-4
    -7-10(9)15-11/h3-4,6-7H,2
    ,5,8H2,1H3,(H,13,16)(H,14
    ,15);
    MXDONONSXPZRMO-UHFFFAOYSA-N    		 n1c(CNC(=O)CCC)nc2c1cccc2; CCCC(=O)NCc1[
    nH]c2ccccc2n1    		 N-[(1H-benzimidazol-2-yl)methyl]butanamide
    40349
    W0B    		 1 C29 H35 N3 O5 InChI=1S/C29H35N3O5/c1-29
    (2)22-16-32(24(23(22)29)2
    7(35)31-21(17-33)15-20-13
    -14-30-26(20)34)28(36)37-
    25(18-9-5-3-6-10-18)19-11
    -7-4-8-12-19/h3-12,20-25,
    33H,13-17H2,1-2H3,(H,30,3
    4)(H,31,35)/t20-,21+,22-,
    23-,24-/m0/s1;
    CAVDSRURIWFJKC-HTUFRPJOSA-N    		 CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO)
    C[CH]3CCNC3=O)C(=O)OC(c4ccccc4)c5ccccc5;
    CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C
    @H](CO)C[C@@H]3CCNC3=O)C(=O)OC(c4ccccc4)
    c5ccccc5; O=C1NCCC1CC(CO)NC(=O)C1C2C(CN1
    C(=O)OC(c1ccccc1)c1ccccc1)C2(C)C; CC1(C2
    C1C(N(C2)C(=O)OC(c3ccccc3)c4ccccc4)C(=O)
    NC(CC5CCNC5=O)CO)C; CC1([C@@H]2[C@H]1[C@
    H](N(C2)C(=O)OC(c3ccccc3)c4ccccc4)C(=O)N
    [C@@H](C[C@@H]5CCNC5=O)CO)C    		 diphenylmethyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
    40350
    W0C
    ZINC000044889802    		 1 C11 H17 N3 O InChI=1S/C11H17N3O/c1-3-9
    (4-2)13-11(15)14-10-6-5-7
    -12-8-10/h5-9H,3-4H2,1-2H
    3,(H2,13,14,15);
    AVWZCVALHDIHNF-UHFFFAOYSA-N    		 O=C(Nc1cccnc1)NC(CC)CC; CCC(CC)NC(=O)Nc1
    cccnc1    		 N-(pentan-3-yl)-N'-(pyridin-3-yl)urea
    40351
    W0D
    CHEMBL1904688
    ZINC000000508336    		 7 C13 H11 N3 O2 InChI=1S/C13H11N3O2/c17-1
    3(11-6-3-7-18-11)14-8-12-
    15-9-4-1-2-5-10(9)16-12/h
    1-7H,8H2,(H,14,17)(H,15,1
    6);
    WFEIYWNIMQWEHE-UHFFFAOYSA-N    		 n2c(CNC(=O)c1ccco1)nc3ccccc23; c1ccc2c(c
    1)[nH]c(n2)CNC(=O)c3ccco3; O=C(NCc1[nH]c
    2ccccc2n1)c3occc3    		 N-[(1H-benzimidazol-2-yl)methyl]furan-2-carboxamide
    40352
    W0E    		 0 C7 H9 N O InChI=1S/C7H9NO/c1-5-2-6(
    8)4-7(9)3-5/h2-4,9H,8H2,1
    H3;
    NCUABBHFJSFKOJ-UHFFFAOYSA-N    		 Cc1cc(cc(c1)O)N; Cc1cc(N)cc(O)c1 3-azanyl-5-methyl-phenol
    40353
    W0F    		 24 C11 H18 N5 O14 P3 InChI=1S/C11H18N5O14P3/c1
    -26-7-4(2-27-32(22,23)30-
    33(24,25)29-31(19,20)21)2
    8-10(6(7)17)16-3-13-5-8(1
    6)14-11(12)15-9(5)18/h3-4
    ,6-7,10,17H,2H2,1H3,(H,22
    ,23)(H,24,25)(H2,19,20,21
    )(H3,12,14,15,18)/t4-,6-,
    7-,10+/m0/s1;
    OHOBECDATGAGJW-SXVXDFOESA-N    		 CO[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P
    ](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)N=C(N)Nc
    23; COC1C(OC(C1O)n2cnc3c2NC(=NC3=O)N)COP
    (=O)(O)OP(=O)(O)OP(=O)(O)O; CO[C@H]1[C@@
    H](O[C@H]([C@H]1O)n2cnc3c2NC(=NC3=O)N)CO
    P(=O)(O)OP(=O)(O)OP(=O)(O)O; CO[C@@H]1[C
    @H](O)[C@@H](O[C@H]1CO[P](O)(=O)O[P](O)(
    =O)O[P](O)(O)=O)n2cnc3C(=O)N=C(N)Nc23    		 [[(2~{S},3~{R},4~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3-methoxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    40354
    W0G
    ZINC000049647671    		 3 C11 H13 F N2 O InChI=1S/C11H13FN2O/c1-13
    -9-6-7-14(11(9)15)10-5-3-
    2-4-8(10)12/h2-5,9,13H,6-
    7H2,1H3/t9-/m1/s1;
    LXSCPIWTZCIAIQ-SECBINFHSA-N    		 N1(C(C(CC1)NC)=O)c2ccccc2F; CNC1CCN(C1=O
    )c2ccccc2F; CN[CH]1CCN(C1=O)c2ccccc2F; C
    N[C@@H]1CCN(C1=O)c2ccccc2F    		 (3R)-1-(2-fluorophenyl)-3-(methylamino)pyrrolidin-2-one
    40355
    W0H
    ZINC000019935044    		 1 C11 H14 F N O3 InChI=1S/C11H14FNO3/c1-15
    -7-6-13-11(14)8-16-10-4-2
    -9(12)3-5-10/h2-5H,6-8H2,
    1H3,(H,13,14);
    KQIHDBIHUIVIAI-UHFFFAOYSA-N    		 COCCNC(=O)COc1ccc(F)cc1; COCCNC(=O)COc1c
    cc(cc1)F    		 2-(4-fluorophenoxy)-N-(2-methoxyethyl)acetamide
    40356
    W0I
    ZINC000221482572    		 8 C18 H21 F O2 InChI=1S/C18H21FO2/c1-2-3
    -4-6-9-14-12-17(20)18(13-
    16(14)19)21-15-10-7-5-8-1
    1-15/h5,7-8,10-13,20H,2-4
    ,6,9H2,1H3;
    GYPLPHKUBOKVOJ-UHFFFAOYSA-N    		 Fc2cc(Oc1ccccc1)c(O)cc2CCCCCC; CCCCCCc1c
    c(c(cc1F)Oc2ccccc2)O; CCCCCCc1cc(O)c(Oc2
    ccccc2)cc1F    		 4-fluoro-5-hexyl-2-phenoxyphenol
    40357
    W0J
    ZINC000053205008    		 2 C10 H16 N4 InChI=1S/C10H16N4/c1-11-9
    -4-3-7-14(8-9)10-5-2-6-12
    -13-10/h2,5-6,9,11H,3-4,7
    -8H2,1H3/t9-/m1/s1;
    QLSDWIHANVSIEK-SECBINFHSA-N    		 N1(CCCC(C1)NC)c2nnccc2; CNC1CCCN(C1)c2cc
    cnn2; CN[CH]1CCCN(C1)c2cccnn2; CN[C@@H]1
    CCCN(C1)c2cccnn2    		 (3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-amine
    40358
    W0K    		 1 C4 H9 N O S InChI=1S/C4H9NOS/c1-4(6)5
    -2-3-7/h7H,2-3H2,1H3,(H,5
    ,6);
    AXFZADXWLMXITO-UHFFFAOYSA-N    		 CC(=O)NCCS ~{N}-(2-sulfanylethyl)ethanamide
    40359
    W0L    		 1 C29 H33 Cl2 N3 O4 InChI=1S/C29H33Cl2N3O4/c1
    -29(2)22-14-34(25(24(22)2
    9)27(37)33-21(15-35)13-18
    -11-12-32-26(18)36)28(38)
    23(16-3-7-19(30)8-4-16)17
    -5-9-20(31)10-6-17/h3-10,
    18,21-25,35H,11-15H2,1-2H
    3,(H,32,36)(H,33,37)/t18-
    ,21-,22-,24-,25-/m0/s1;
    LQZGOZHGFUYGDK-WSHBUQBJSA-N    		 CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C
    (=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1; CC1(C2C
    1C(N(C2)C(=O)C(c3ccc(cc3)Cl)c4ccc(cc4)Cl
    )C(=O)NC(CC5CCNC5=O)CO)C; CC1([C@@H]2[C@
    H]1[C@H](N(C2)C(=O)C(c3ccc(cc3)Cl)c4ccc(
    cc4)Cl)C(=O)N[C@@H](C[C@@H]5CCNC5=O)CO)C
    ; CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[
    C@H](CO)C[C@@H]3CCNC3=O)C(=O)C(c4ccc(Cl)
    cc4)c5ccc(Cl)cc5; CC1(C)[CH]2CN([CH]([CH
    ]12)C(=O)N[CH](CO)C[CH]3CCNC3=O)C(=O)C(c
    4ccc(Cl)cc4)c5ccc(Cl)cc5    		 (1R,2S,5S)-3-[bis(4-chlorophenyl)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
    40360
    W0M
    ZINC000012937614    		 2 C9 H10 Cl N O2 InChI=1S/C9H10ClNO2/c1-6(
    9(11)12)13-8-4-2-7(10)3-5
    -8/h2-6H,1H3,(H2,11,12)/t
    6-/m1/s1;
    GLBNTBLOLXXOFK-ZCFIWIBFSA-N    		 C[C@@H](Oc1ccc(Cl)cc1)C(N)=O; C[C@H](C(=
    O)N)Oc1ccc(cc1)Cl; C[CH](Oc1ccc(Cl)cc1)C
    (N)=O; CC(C(=O)N)Oc1ccc(cc1)Cl; c1cc(ccc
    1Cl)OC(C(=O)N)C    		 (2R)-2-(4-chlorophenoxy)propanamide
    40361
    W0N
    ZINC000065415457    		 1 C10 H17 N3 O InChI=1S/C10H17N3O/c1-4-6
    -10(2,3)12-9(14)8-5-7-11-
    13-8/h5,7H,4,6H2,1-3H3,(H
    ,11,13)(H,12,14);
    CQQPSLDLWYXHKP-UHFFFAOYSA-N    		 CCCC(C)(C)NC(=O)c1cc[nH]n1; O=C(NC(C)(C)
    CCC)c1cc[NH]n1    		 N-(2-methylpentan-2-yl)-1H-pyrazole-3-carboxamide
    40362
    W0O    		 8 C23 H24 N6 O InChI=1S/C23H24N6O/c1-28-
    13-11-17(12-14-28)29-23-2
    0(22(24)25-15-26-23)21(27
    -29)16-7-9-19(10-8-16)30-
    18-5-3-2-4-6-18/h2-10,15,
    17H,11-14H2,1H3,(H2,24,25
    ,26);
    KHLKLLMMPVSSQY-UHFFFAOYSA-N    		 CN1CCC(CC1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc
    5)c(ncn3)N; CN1CCC(CC1)n2nc(c3ccc(Oc4ccc
    cc4)cc3)c5c(N)ncnc25    		 1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
    40363
    W0P
    ZINC000006678534    		 1 C9 H9 F O3 InChI=1S/C9H9FO3/c1-6(9(1
    1)12)13-8-5-3-2-4-7(8)10/
    h2-6H,1H3,(H,11,12)/t6-/m
    1/s1;
    MMWXPDDADHYFFS-ZCFIWIBFSA-N    		 C[C@@H](Oc1ccccc1F)C(O)=O; c1cc(c(cc1)F)
    OC(C(=O)O)C; CC(C(=O)O)Oc1ccccc1F; C[C@H
    ](C(=O)O)Oc1ccccc1F; C[CH](Oc1ccccc1F)C(
    O)=O    		 (2R)-2-(2-fluorophenoxy)propanoic acid
    40364
    W0R
    ZINC000042653642    		 1 C12 H18 N2 O S InChI=1S/C12H18N2OS/c1-10
    (2)9-16-7-5-12(15)14-11-4
    -3-6-13-8-11/h3-4,6,8,10H
    ,5,7,9H2,1-2H3,(H,14,15);
    ATVMGBCJNMLOMO-UHFFFAOYSA-N    		 CC(C)CSCCC(=O)Nc1cccnc1; O=C(Nc1cccnc1)C
    CSCC(C)C    		 3-[(2-methylpropyl)sulfanyl]-N-(pyridin-3-yl)propanamide
    40365
    W0S
    ZINC000000389604    		 2 C10 H15 N O3 InChI=1S/C10H15NO3/c1-12-
    8-4-7(6-11)5-9(13-2)10(8)
    14-3/h4-5H,6,11H2,1-3H3;
    YUPUSBMJCFBHAP-UHFFFAOYSA-N    		 C(N)c1cc(c(c(c1)OC)OC)OC; COc1cc(cc(c1OC
    )OC)CN; COc1cc(CN)cc(OC)c1OC    		 1-(3,4,5-trimethoxyphenyl)methanamine
    40366
    W0T
    ZINC000584905755    		 1 C18 H11 F13 N2 O3 InChI=1S/C18H11F13N2O3/c1
    9-13(20,14(21,22)15(23,24
    )16(25,26)17(27,28)18(29,
    30)31)12(36)33-10(11(34)3
    5)5-7-6-32-9-4-2-1-3-8(7)
    9/h1-4,6,10,32H,5H2,(H,33
    ,36)(H,34,35)/t10-/m0/s1;
    VIATWFKQWKXLPP-JTQLQIEISA-N    		 c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C(
    C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F;
    OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F
    )(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
    ; OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)C(F
    )(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
    ; c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(
    =O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)
    F)(F)F    		 (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecakis(fluoranyl)heptanoylamino]propanoic acid
    40367
    W0U    		 2 C14 H22 N7 O7 P InChI=1S/C14H22N7O7P/c1-6
    (22)9(15)13(24)20-29(25,2
    6)27-3-7-2-8(23)14(28-7)2
    1-5-19-10-11(16)17-4-18-1
    2(10)21/h4-9,14,22-23H,2-
    3,15H2,1H3,(H2,16,17,18)(
    H2,20,24,25,26)/t6-,7-,8-
    ,9-,14+/m0/s1;
    ATWLNPAQYPTPKC-UDFANUMJSA-N    		 C[CH](O)[CH](N)C(=O)N[P](O)(=O)OC[CH]1C[
    CH](O)[CH](O1)n2cnc3c(N)ncnc23; C[C@@H](
    [C@@H](C(=O)NP(=O)(O)OC[C@@H]1C[C@@H]([C
    @@H](O1)n2cnc3c2ncnc3N)O)N)O; CC(C(C(=O)
    NP(=O)(O)OCC1CC(C(O1)n2cnc3c2ncnc3N)O)N)
    O; C[C@H](O)[C@H](N)C(=O)N[P](O)(=O)OC[C
    @@H]1C[C@H](O)[C@@H](O1)n2cnc3c(N)ncnc23    		 [(2~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methoxy-~{N}-[(2~{S},3~{S})-2-azanyl-3-oxidanyl-butanoyl]phosphonamidic acid
    40368
    W0V
    ZINC000000549915    		 1 C12 H15 N3 O InChI=1S/C12H15N3O/c1-8(2
    )12(16)13-7-11-14-9-5-3-4
    -6-10(9)15-11/h3-6,8H,7H2
    ,1-2H3,(H,13,16)(H,14,15);
    KBFKODIOYYFXAF-UHFFFAOYSA-N    		 n1c(CNC(=O)C(C)C)nc2c1cccc2; CC(C)C(=O)N
    Cc1[nH]c2ccccc2n1    		 N-[(1H-benzimidazol-2-yl)methyl]-2-methylpropanamide
    40369
    W0W    		 1 C29 H31 Cl2 N3 O6 InChI=1S/C29H31Cl2N3O6/c1
    -29(2)22-14-34(24(23(22)2
    9)26(37)33-19(15-35)13-16
    -11-12-32-25(16)36)27(38)
    28(39-20-7-3-17(30)4-8-20
    )40-21-9-5-18(31)6-10-21/
    h3-10,12,16,19,22-24,28,3
    5H,11,13-15H2,1-2H3,(H,33
    ,37)/t16-,19-,22-,23-,24-
    /m0/s1;
    OLPUPELRRWFWGR-MUTMVCIVSA-N    		 CC1(C2C1C(N(C2)C(=O)C(Oc3ccc(cc3)Cl)Oc4c
    cc(cc4)Cl)C(=O)NC(CC5CC=NC5=O)CO)C; CC1(
    [C@@H]2[C@H]1[C@H](N(C2)C(=O)C(Oc3ccc(cc
    3)Cl)Oc4ccc(cc4)Cl)C(=O)N[C@@H](C[C@@H]5
    CC=NC5=O)CO)C; CC1(C)C2C(C(=O)NC(CC3CC=N
    C3=O)CO)N(CC21)C(=O)C(Oc1ccc(Cl)cc1)Oc1c
    cc(Cl)cc1; CC1(C)[CH]2CN([CH]([CH]12)C(=
    O)N[CH](CO)C[CH]3CC=NC3=O)C(=O)C(Oc4ccc(
    Cl)cc4)Oc5ccc(Cl)cc5; CC1(C)[C@H]2CN([C@
    @H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CC=N
    C3=O)C(=O)C(Oc4ccc(Cl)cc4)Oc5ccc(Cl)cc5    		 (1R,2S,5S)-3-[bis(4-chlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
    40370
    W0X
    ZINC000019486353    		 2 C10 H11 Br O4 S InChI=1S/C10H11BrO4S/c11-
    9-3-1-2-8(6-9)7-16(14,15)
    5-4-10(12)13/h1-3,6H,4-5,
    7H2,(H,12,13);
    ZQKRBSDSEBBJFQ-UHFFFAOYSA-N    		 c1cc(cc(c1)Br)CS(=O)(=O)CCC(=O)O; OC(=O)
    CC[S](=O)(=O)Cc1cccc(Br)c1; Brc1cc(CS(=O
    )(=O)CCC(=O)O)ccc1    		 3-[(3-bromophenyl)methanesulfonyl]propanoic acid
    40371
    W0Y
    CHEMBL67676
    ZINC000000403245    		 9 C8 H10 N2 O3 S InChI=1S/C8H10N2O3S/c1-10
    -8(11)6-2-4-7(5-3-6)14(9,
    12)13/h2-5H,1H3,(H,10,11)
    (H2,9,12,13);
    CTDFBRMMEMHBEO-UHFFFAOYSA-N    		 CNC(=O)c1ccc(cc1)S(=O)(=O)N; NS(c1ccc(cc
    1)C(NC)=O)(=O)=O; CNC(=O)c1ccc(cc1)[S](N
    )(=O)=O    		 N-methyl-4-sulfamoylbenzamide
    40372
    W0Z    		 2 C13 H13 F2 N3 O4 InChI=1S/C13H13F2N3O4/c1-
    22-11-9(15)5(4-6(14)10(11
    )16)12(20)17-7-2-3-8(19)1
    8-13(7)21/h4,7H,2-3,16H2,
    1H3,(H,17,20)(H,18,19,21)
    /t7-/m0/s1;
    AJJIOMGESOLWQL-ZETCQYMHSA-N    		 COc1c(N)c(F)cc(C(=O)N[C@H]2CCC(=O)NC2=O)
    c1F; COc1c(c(cc(c1F)C(=O)N[C@H]2CCC(=O)N
    C2=O)F)N; COc1c(c(cc(c1F)C(=O)NC2CCC(=O)
    NC2=O)F)N; COc1c(N)c(F)cc(C(=O)N[CH]2CCC
    (=O)NC2=O)c1F    		 4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2,5-bis(fluoranyl)-3-methoxy-benzamide
    40373
    W10
    ZINC000584905733    		 2 C21 H11 F19 N2 O3 InChI=1S/C21H11F19N2O3/c2
    2-13(23,12(45)42-10(11(43
    )44)5-7-6-41-9-4-2-1-3-8(
    7)9)14(24,25)15(26,27)16(
    28,29)17(30,31)18(32,33)1
    9(34,35)20(36,37)21(38,39
    )40/h1-4,6,10,41H,5H2,(H,
    42,45)(H,43,44)/t10-/m0/s
    1;
    GIGDRFNDPCDUGX-JTQLQIEISA-N    		 OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)
    (F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(
    F)(F)C(F)(F)C(F)(F)F; c1ccc2c(c1)c(c[nH]
    2)C[C@@H](C(=O)O)NC(=O)C(C(C(C(C(C(C(C(C
    (F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F
    )F)(F)F; OC(=O)[CH](Cc1c[nH]c2ccccc12)NC
    (=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C
    (F)(F)C(F)(F)C(F)(F)C(F)(F)F; c1ccc2c(c1
    )c(c[nH]2)CC(C(=O)O)NC(=O)C(C(C(C(C(C(C(
    C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
    )(F)F)(F)F    		 (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecakis(fluoranyl)decanoylamino]propanoic acid
    40374
    W11
    CHEMBL29609
    DB05105
    ZINC000001537619    		 9 C18 H18 F3 N3 O3 InChI=1S/C18H18F3N3O3/c1-
    10-7-13(16-22-17(27-24-16
    )18(19,20)21)8-11(2)15(10
    )25-6-4-5-14-9-12(3)23-26
    -14/h7-9H,4-6H2,1-3H3;
    KQOXLKOJHVFTRN-UHFFFAOYSA-N    		 FC(F)(F)c1nc(no1)c3cc(c(OCCCc2onc(c2)C)c
    (c3)C)C; Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3n
    c(on3)C(F)(F)F; Cc1cc(CCCOc2c(C)cc(cc2C)
    c3noc(n3)C(F)(F)F)on1    		 3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]-PHENYL}-5-TRIFLUOROMETHYL-[1,2,4]OXADIAZOLE;
    WIN63843
    40375
    W12
    ZINC000095921206    		 1 C28 H42 O5 InChI=1S/C28H42O5/c1-6-16
    -28(17-7-2,21-8-12-24(13-
    9-21)32-19-23(30)18-29)22
    -10-14-25(15-11-22)33-20-
    26(31)27(3,4)5/h8-15,23,2
    6,29-31H,6-7,16-20H2,1-5H
    3/t23-,26-/m0/s1;
    PJASVJJQJUYPCG-OZXSUGGESA-N    		 CCCC(CCC)(c1ccc(cc1)OC[C@H](CO)O)c2ccc(c
    c2)OC[C@@H](C(C)(C)C)O; CCCC(CCC)(c1ccc(
    OC[C@@H](O)CO)cc1)c2ccc(OC[C@H](O)C(C)(C
    )C)cc2; O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C
    )C)cc2)(CCC)CCC)CC(O)CO; CCCC(CCC)(c1ccc
    (cc1)OCC(CO)O)c2ccc(cc2)OCC(C(C)(C)C)O;
    CCCC(CCC)(c1ccc(OC[CH](O)CO)cc1)c2ccc(OC
    [CH](O)C(C)(C)C)cc2    		 (2S)-3-{4-[4-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)heptan-4-yl]phenoxy}propane-1,2-diol
    40376
    W13
    ZINC000263620312    		 4 C23 H22 Cl3 N O3 S InChI=1S/C23H22Cl3NO3S/c2
    4-15-3-1-2-4-20(15)31-23-
    18(28)11-13(12-19(23)29)2
    1-16(25)5-6-17(22(21)26)2
    7-14-7-9-30-10-8-14/h1-6,
    13-14,27-28H,7-12H2/t13-/
    m1/s1;
    CJPAFXZVJQAZMQ-CYBMUJFWSA-N    		 c1ccc(c(c1)SC2=C(CC(CC2=O)c3c(ccc(c3Cl)N
    C4CCOCC4)Cl)O)Cl; OC1=C(Sc2ccccc2Cl)C(=O
    )C[C@@H](C1)c3c(Cl)ccc(NC4CCOCC4)c3Cl; c
    1ccc(c(c1)SC2=C(C[C@H](CC2=O)c3c(ccc(c3C
    l)NC4CCOCC4)Cl)O)Cl; OC1=C(Sc2ccccc2Cl)C
    (=O)C[CH](C1)c3c(Cl)ccc(NC4CCOCC4)c3Cl;
    Clc4ccccc4SC3=C(O)CC(c2c(Cl)c(NC1CCOCC1)
    ccc2Cl)CC3=O    		 (5R)-2-[(2-chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxycyclohex-2-en-1-one
    40377
    W14
    CHEMBL1615275    		 2 C11 H10 F3 N O2 InChI=1S/C11H10F3NO2/c12-
    11(13,14)10(17)15-4-3-7-1
    -2-9(16)5-8(7)6-15/h1-2,5
    ,16H,3-4,6H2;
    OZASZYYBDFCSHO-UHFFFAOYSA-N    		 FC(F)(F)C(=O)N2Cc1c(ccc(O)c1)CC2; Oc1ccc
    2CCN(Cc2c1)C(=O)C(F)(F)F; c1cc2c(cc1O)CN
    (CC2)C(=O)C(F)(F)F    		 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
    40378
    W15
    CHEMBL452901
    ZINC000002510232    		 1 C8 H9 Cl F N InChI=1S/C8H9ClFN/c9-7-2-
    1-3-8(10)6(7)4-5-11/h1-3H
    ,4-5,11H2;
    NNEMMAAHBKHXLP-UHFFFAOYSA-N    		 Clc1cccc(F)c1CCN; NCCc1c(F)cccc1Cl; c1cc
    (c(c(c1)Cl)CCN)F    		 2-(2-chloro-6-fluorophenyl)ethan-1-amine
    40379
    W16
    CHEMBL1650275
    ZINC000034439048    		 4 C4 H6 Cl N3 S InChI=1S/C4H6ClN3S/c5-2-1
    -3-7-8-4(6)9-3/h1-2H2,(H2
    ,6,8);
    XGIWQRDVHNRICP-UHFFFAOYSA-N    		 ClCCc1nnc(s1)N; C(CCl)c1nnc(s1)N; Nc1sc(
    CCCl)nn1    		 5-(2-CHLOROETHYL)-1,3,4-THIADIAZOL-2-AMINE
    40380
    W17
    ZINC000306963371    		 3 C6 H9 N3 O2 InChI=1S/C6H9N3O2/c7-6(11
    )5-3-8-9(4-5)1-2-10/h3-4,
    10H,1-2H2,(H2,7,11);
    LHYHSUSQLBMWFV-UHFFFAOYSA-N    		 NC(=O)c1cnn(CCO)c1; n1n(cc(C(=O)N)c1)CCO
    ; c1c(cn(n1)CCO)C(=O)N    		 1-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide
    40381
    W18
    ZINC000000301726    		 1 C11 H16 N2 O2 InChI=1S/C11H16N2O2/c1-2-
    10(7-14)13-11(15)8-3-5-9(
    12)6-4-8/h3-6,10,14H,2,7,
    12H2,1H3,(H,13,15)/t10-/m
    1/s1;
    GAMWLCYIWNUQSS-SNVBAGLBSA-N    		 O=C(NC(CC)CO)c1ccc(N)cc1; CCC(CO)NC(=O)c
    1ccc(cc1)N; CC[C@H](CO)NC(=O)c1ccc(N)cc1
    ; CC[C@H](CO)NC(=O)c1ccc(cc1)N; CC[CH](C
    O)NC(=O)c1ccc(N)cc1    		 4-amino-N-[(2R)-1-hydroxybutan-2-yl]benzamide
    40382
    W19
    CHEMBL2348417
    ZINC000095604501    		 1 C25 H22 Cl N5 O3 S InChI=1S/C25H22ClN5O3S/c2
    6-19-13-16(4-5-21(19)34-2
    0-2-1-3-22-17(20)7-11-35-
    22)31-24-18-12-15(25(33)2
    8-9-10-32)6-8-27-23(18)29
    -14-30-24/h1-5,7,11-14,32
    H,6,8-10H2,(H,28,33)(H2,2
    7,29,30,31);
    QHUDPFOODLMGQO-UHFFFAOYSA-N    		 O=C(NCCO)C5=Cc1c(ncnc1Nc4ccc(Oc2cccc3scc
    c23)c(Cl)c4)NCC5; c1cc(c2ccsc2c1)Oc3ccc(
    cc3Cl)Nc4c5c(ncn4)NCCC(=C5)C(=O)NCCO; OC
    CNC(=O)C1=Cc2c(NCC1)ncnc2Nc3ccc(Oc4cccc5
    sccc45)c(Cl)c3    		 4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
    40383
    W1A
    ZINC000004298645    		 1 C7 H16 N2 O2 S InChI=1S/C7H16N2O2S/c1-12
    (10,11)9-6-7-2-4-8-5-3-7/
    h7-9H,2-6H2,1H3;
    LULUGSQUPICPQM-UHFFFAOYSA-N    		 N1CCC(CC1)CNS(=O)(=O)C; CS(=O)(=O)NCC1CC
    NCC1; C[S](=O)(=O)NCC1CCNCC1    		 N-[(piperidin-4-yl)methyl]methanesulfonamide
    40384
    W1B    		 3 C12 H13 N3 O4 InChI=1S/C12H13N3O4/c13-6
    -1-2-7(9(16)5-6)11(18)14-
    8-3-4-10(17)15-12(8)19/h1
    -2,5,8,16H,3-4,13H2,(H,14
    ,18)(H,15,17,19)/t8-/m0/s
    1;
    IPUAAMOPTISHEC-QMMMGPOBSA-N    		 c1cc(c(cc1N)O)C(=O)N[C@H]2CCC(=O)NC2=O;
    c1cc(c(cc1N)O)C(=O)NC2CCC(=O)NC2=O; Nc1c
    cc(c(O)c1)C(=O)N[CH]2CCC(=O)NC2=O; Nc1cc
    c(c(O)c1)C(=O)N[C@H]2CCC(=O)NC2=O    		 4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-oxidanyl-benzamide
    40385
    W1C    		 1 C21 H32 N4 O5 InChI=1S/C21H32N4O5/c1-21
    (2,3)10-17(25-20(29)30-13
    -14-5-4-7-22-11-14)19(28)
    24-16(12-26)9-15-6-8-23-1
    8(15)27/h4-5,7,11,15-17,2
    6H,6,8-10,12-13H2,1-3H3,(
    H,23,27)(H,24,28)(H,25,29
    )/t15-,16+,17-/m0/s1;
    YDBCMDSLDVEKPS-BBWFWOEESA-N    		 CC(C)(C)CC(NC(=O)OCc1cccnc1)C(=O)NC(CC1C
    CNC1=O)CO; CC(C)(C)C[C@@H](C(=O)N[C@@H](
    C[C@@H]1CCNC1=O)CO)NC(=O)OCc2cccnc2; CC(
    C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2
    cccnc2; CC(C)(C)C[CH](NC(=O)OCc1cccnc1)C
    (=O)N[CH](CO)C[CH]2CCNC2=O; CC(C)(C)C[C@
    H](NC(=O)OCc1cccnc1)C(=O)N[C@H](CO)C[C@@
    H]2CCNC2=O    		 N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-N~2~-{[(pyridin-3-yl)methoxy]carbonyl}-L-leucinamide
    40386
    W1D
    CHEMBL84623
    ZINC000000115002    		 2 C10 H10 O4 InChI=1S/C10H10O4/c1-7(11
    )8-2-4-9(5-3-8)14-6-10(12
    )13/h2-5H,6H2,1H3,(H,12,1
    3);
    KMXZEXUYXUMHEQ-UHFFFAOYSA-N    		 c1cc(ccc1OCC(O)=O)C(C)=O; CC(=O)c1ccc(OC
    C(O)=O)cc1; CC(=O)c1ccc(cc1)OCC(=O)O    		 (4-acetylphenoxy)acetic acid
    40387
    W1E
    ZINC000058465777    		 2 C10 H16 O4 S InChI=1S/C10H16O4S/c1-8(2
    )6-14-10(11)5-9-3-4-15(12
    ,13)7-9/h3-4,8-9H,5-7H2,1
    -2H3/t9-/m0/s1;
    RZUKZKGHEDZMNQ-VIFPVBQESA-N    		 CC(C)COC(=O)C[CH]1C[S](=O)(=O)C=C1; O=S1
    (=O)C=CC(CC(=O)OCC(C)C)C1; CC(C)COC(=O)C
    [C@H]1C[S](=O)(=O)C=C1; CC(C)COC(=O)CC1C
    S(=O)(=O)C=C1; CC(C)COC(=O)C[C@H]1CS(=O)
    (=O)C=C1    		 2-methylpropyl [(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]acetate
    40388
    W1F    		 3 C13 H15 N3 O4 InChI=1S/C13H15N3O4/c1-20
    -10-6-7(14)2-3-8(10)12(18
    )15-9-4-5-11(17)16-13(9)1
    9/h2-3,6,9H,4-5,14H2,1H3,
    (H,15,18)(H,16,17,19)/t9-
    /m0/s1;
    SLGDHJMSLPDYEO-VIFPVBQESA-N    		 COc1cc(N)ccc1C(=O)N[C@H]2CCC(=O)NC2=O; C
    Oc1cc(N)ccc1C(=O)N[CH]2CCC(=O)NC2=O; COc
    1cc(ccc1C(=O)NC2CCC(=O)NC2=O)N; COc1cc(c
    cc1C(=O)N[C@H]2CCC(=O)NC2=O)N    		 4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-methoxy-benzamide
    40389
    W1G
    ZINC000095921369    		 8 C15 H14 O2 InChI=1S/C15H14O2/c1-2-6-
    12-9-10-15(14(16)11-12)17
    -13-7-4-3-5-8-13/h2-5,7-1
    1,16H,1,6H2;
    DBZGFSBCPYRHRA-UHFFFAOYSA-N    		 Oc1cc(CC=C)ccc1Oc2ccccc2; O(c1ccccc1)c2c
    cc(cc2O)C\C=C; C=CCc1ccc(c(c1)O)Oc2ccccc
    2    		 2-PHENOXY-5-(2-PROPENYL)PHENOL
    40390
    W1I
    ZINC000005718151    		 1 C8 H11 Br N2 O2 S InChI=1S/C8H11BrN2O2S/c1-
    11(2)14(12,13)10-8-6-4-3-
    5-7(8)9/h3-6,10H,1-2H3;
    UCJZXZTXNXADJL-UHFFFAOYSA-N    		 CN(C)[S](=O)(=O)Nc1ccccc1Br; Brc1ccccc1N
    S(=O)(=O)N(C)C; CN(C)S(=O)(=O)Nc1ccccc1B
    r    		 N'-(2-bromophenyl)-N,N-dimethylsulfuric diamide
    40391
    W1J
    CHEMBL1443189
    ZINC000000470792    		 1 C9 H11 N5 O2 InChI=1S/C9H11N5O2/c1-2-5
    -14-12-9(11-13-14)10-8(15
    )7-4-3-6-16-7/h3-4,6H,2,5
    H2,1H3,(H,10,12,15);
    DFAKOYAKHWMEQD-UHFFFAOYSA-N    		 CCCn1nc(nn1)NC(=O)c2ccco2; CCCn1nnc(NC(=
    O)c2occc2)n1; n2nc(NC(=O)c1ccco1)nn2CCC    		 N-(2-propyl-2H-tetrazol-5-yl)furan-2-carboxamide
    40392
    W1L    		 1 C28 H32 Cl2 N4 O4 InChI=1S/C28H32Cl2N4O4/c1
    -28(2)22-14-33(24(23(22)2
    8)26(37)32-19(15-35)13-16
    -11-12-31-25(16)36)27(38)
    34(20-7-3-17(29)4-8-20)21
    -9-5-18(30)6-10-21/h3-10,
    16,19,22-24,35H,11-15H2,1
    -2H3,(H,31,36)(H,32,37)/t
    16-,19-,22-,23-,24-/m0/s1;
    RJGDIXDMKZVPNX-MUTMVCIVSA-N    		 CC1(C2C1C(N(C2)C(=O)N(c3ccc(cc3)Cl)c4ccc
    (cc4)Cl)C(=O)NC(CC5CCNC5=O)CO)C; CC1(C)[
    CH]2CN([CH]([CH]12)C(=O)N[CH](CO)C[CH]3C
    CNC3=O)C(=O)N(c4ccc(Cl)cc4)c5ccc(Cl)cc5;
    CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C
    @H](CO)C[C@@H]3CCNC3=O)C(=O)N(c4ccc(Cl)c
    c4)c5ccc(Cl)cc5; CC1([C@@H]2[C@H]1[C@H](
    N(C2)C(=O)N(c3ccc(cc3)Cl)c4ccc(cc4)Cl)C(
    =O)N[C@@H](C[C@@H]5CCNC5=O)CO)C; CC1(C)C
    2C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C(=O)N(c
    1ccc(Cl)cc1)c1ccc(Cl)cc1    		 (1R,2S,5S)-N~3~,N~3~-bis(4-chlorophenyl)-N~2~-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
    40393
    W1M
    ZINC000000136098    		 1 C12 H11 N3 O3 InChI=1S/C12H11N3O3/c1-15
    -6-5-10(14-15)11(16)13-9-
    4-2-3-8(7-9)12(17)18/h2-7
    H,1H3,(H,13,16)(H,17,18);
    CGFLTCVMZJDNKM-UHFFFAOYSA-N    		 Cn1ccc(n1)C(=O)Nc2cccc(c2)C(=O)O; Cn1ccc
    (n1)C(=O)Nc2cccc(c2)C(O)=O; n2c(C(=O)Nc1
    cc(ccc1)C(=O)O)ccn2C    		 3-[(1-methyl-1H-pyrazole-3-carbonyl)amino]benzoic acid
    40394
    W1N
    ZINC000002385923    		 4 C10 H12 F N O2 InChI=1S/C10H12FNO2/c11-9
    -4-2-1-3-7(9)5-8(12)6-10(
    13)14/h1-4,8H,5-6,12H2,(H
    ,13,14)/t8-/m0/s1;
    CTZJKXPNBFSWAK-QMMMGPOBSA-N    		 Fc1ccccc1CC(N)CC(=O)O; c1ccc(c(c1)CC(CC(
    =O)O)N)F; c1ccc(c(c1)C[C@@H](CC(=O)O)N)F
    ; N[CH](CC(O)=O)Cc1ccccc1F; N[C@H](CC(O)
    =O)Cc1ccccc1F    		 (3S)-3-amino-4-(2-fluorophenyl)butanoic acid
    40395
    W1O    		 1 C25 H26 F N5 O6 S InChI=1S/C25H26FN5O6S/c26
    -20-11-18-21(31(16-3-4-16
    )14-19(23(18)32)24(33)34)
    12-22(20)29-7-9-30(10-8-2
    9)25(35)28-13-15-1-5-17(6
    -2-15)38(27,36)37/h1-2,5-
    6,11-12,14,16H,3-4,7-10,1
    3H2,(H,28,35)(H,33,34)(H2
    ,27,36,37);
    JCHYNIFGJCKLAU-UHFFFAOYSA-N    		 c1cc(ccc1CNC(=O)N2CCN(CC2)c3cc4c(cc3F)C(
    =O)C(=CN4C5CC5)C(=O)O)S(=O)(=O)N; N[S](=
    O)(=O)c1ccc(CNC(=O)N2CCN(CC2)c3cc4N(C=C(
    C(O)=O)C(=O)c4cc3F)C5CC5)cc1    		 1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-[(4-sulfamoylphenyl)methylcarbamoyl]piperazin-1-yl]quinoline-3-carboxylic acid
    40396
    W1P
    CHEMBL290916
    DB12243
    ZINC000018203737    		 10 C10 H10 N2 O InChI=1S/C10H10N2O/c1-8-7
    -10(13)12(11-8)9-5-3-2-4-
    6-9/h2-6H,7H2,1H3;
    QELUYTUMUWHWMC-UHFFFAOYSA-N    		 CC1=NN(C(=O)C1)c2ccccc2; N2(c1ccccc1)C(=
    O)CC(=N2)C    		 5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
    40397
    W1Q    		 2 C19 H18 F N5 O3 S InChI=1S/C19H18FN5O3S/c20
    -14-8-12(9-16-17(14)18(21
    )24-10-23-16)11-3-1-4-13(
    7-11)29(27,28)25-19(26)15
    -5-2-6-22-15/h1,3-4,7-10,
    15,22H,2,5-6H2,(H,25,26)(
    H2,21,23,24)/t15-/m1/s1;
    MYPYMHPGCIZXEW-OAHLLOKOSA-N    		 c1cc(cc(c1)S(=O)(=O)NC(=O)[C@@H]2CCCN2)c
    3cc4c(c(c3)F)c(ncn4)N; Nc1ncnc2cc(cc(F)c
    12)c3cccc(c3)[S](=O)(=O)NC(=O)[C@@H]4CCC
    N4; Nc1ncnc2cc(cc(F)c12)c3cccc(c3)[S](=O
    )(=O)NC(=O)[CH]4CCCN4; c1cc(cc(c1)S(=O)(
    =O)NC(=O)C2CCCN2)c3cc4c(c(c3)F)c(ncn4)N    		 (2~{S})-~{N}-[3-(4-azanyl-5-fluoranyl-quinazolin-7-yl)phenyl]sulfonylpyrrolidine-2-carboxamide
    40398
    W1S
    ZINC000075772338    		 1 C8 H11 N3 O InChI=1S/C8H11N3O/c9-7(12
    )6-2-1-4-11-5-3-10-8(6)11
    /h3,5-6H,1-2,4H2,(H2,9,12
    )/t6-/m1/s1;
    VSXNZKCCQSDVAD-ZCFIWIBFSA-N    		 NC(=O)[CH]1CCCn2ccnc12; NC(=O)[C@H]1CCCn
    2ccnc12; n21CCCC(c1ncc2)C(=O)N; c1cn2c(n
    1)C(CCC2)C(=O)N; c1cn2c(n1)[C@H](CCC2)C(
    =O)N    		 (8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-8-carboxamide
    40399
    W1T    		 1 C12 H12 F N3 O3 InChI=1S/C12H12FN3O3/c13-
    8-5-6(14)1-2-7(8)11(18)15
    -9-3-4-10(17)16-12(9)19/h
    1-2,5,9H,3-4,14H2,(H,15,1
    8)(H,16,17,19)/t9-/m0/s1;
    PDXLABFIWQGDLW-VIFPVBQESA-N    		 c1cc(c(cc1N)F)C(=O)N[C@H]2CCC(=O)NC2=O;
    Nc1ccc(c(F)c1)C(=O)N[CH]2CCC(=O)NC2=O; c
    1cc(c(cc1N)F)C(=O)NC2CCC(=O)NC2=O; Nc1cc
    c(c(F)c1)C(=O)N[C@H]2CCC(=O)NC2=O    		 4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-fluoranyl-benzamide
    40400
    W1U    		 1 C24 H36 N4 O4 InChI=1S/C24H36N4O4/c1-24
    (2,3)14-19(22(31)26-18(15
    -29)13-17-9-11-25-21(17)3
    0)27-23(32)28-12-10-20(28
    )16-7-5-4-6-8-16/h4-8,17-
    20,29H,9-15H2,1-3H3,(H,25
    ,30)(H,26,31)(H,27,32)/t1
    7-,18+,19-,20+/m0/s1;
    RNGRFQJASXSQSF-ZGXWSNOMSA-N    		 CC(C)(C)C[C@H](NC(=O)N1CC[C@@H]1c2ccccc2
    )C(=O)N[C@@H](CO)C[C@@H]3CCNC3=O; O=C(NC
    (CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO)N1CCC1c
    1ccccc1; CC(C)(C)C[C@@H](C(=O)N[C@@H](C[
    C@@H]1CCNC1=O)CO)NC(=O)N2CC[C@@H]2c3cccc
    c3; CC(C)(C)C[CH](NC(=O)N1CC[CH]1c2ccccc
    2)C(=O)N[CH](CO)C[CH]3CCNC3=O; CC(C)(C)C
    C(C(=O)NC(CC1CCNC1=O)CO)NC(=O)N2CCC2c3cc
    ccc3    		 N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-N~2~-[(2R)-2-phenylazetidine-1-carbonyl]-L-leucinamide
    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