Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
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 ●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 ";".

    • << < 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 > >>
    Go to page
    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    35001 QYT
    CHEMBL568150
    DB04769
    ZINC000012504504    		 1 C12 H7 N3 O2 S InChI=1S/C12H7N3O2S/c16-1
    1-10(18-12(17)15-11)6-7-1
    -2-8-9(5-7)14-4-3-13-8/h1
    -6H,(H,15,16,17)/b10-6-;
    SQWZFLMPDUSYGV-POHAHGRESA-N    		 O=C1NC(=O)/C(S1)=C/c2ccc3nccnc3c2; O=C1C
    (\SC(=O)N1)=C\c3cc2nccnc2cc3; c1cc2c(cc1
    C=C3C(=O)NC(=O)S3)nccn2; O=C1NC(=O)C(S1)
    =Cc2ccc3nccnc3c2    		 (5E)-5-(QUINOXALIN-6-YLMETHYLENE)-1,3-THIAZOLIDINE-2,4-DIONE;
    5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE
    35002 QYU 1 C15 H15 F N4 O InChI=1S/C15H15FN4O/c16-8
    -1-4-11-12(5-8)20-15-13(1
    1)14(17-7-18-15)19-9-2-3-
    10(21)6-9/h1,4-5,7,9-10,2
    1H,2-3,6H2,(H2,17,18,19,2
    0)/t9-,10+/m0/s1;
    JNVGUGBOYHSUKL-VHSXEESVSA-N    		 O[CH]1CC[CH](C1)Nc2ncnc3[nH]c4cc(F)ccc4c
    23; O[C@@H]1CC[C@@H](C1)Nc2ncnc3[nH]c4cc
    (F)ccc4c23; c1cc2c(cc1F)[nH]c3c2c(ncn3)N
    C4CCC(C4)O; c1cc2c(cc1F)[nH]c3c2c(ncn3)N
    [C@H]4CC[C@H](C4)O; OC1CCC(C1)Nc1ncnc2[N
    H]c3cc(F)ccc3c12    		 (1R,3S)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol
    35003 QYV
    CHEMBL3915707    		 8 C24 H21 F2 N3 O5 S InChI=1S/C24H21F2N3O5S/c1
    -4-27-23(30)19-11-16-17(1
    2-29(2)24(31)22(16)28-19)
    15-10-14(35(3,32)33)6-8-2
    0(15)34-21-7-5-13(25)9-18
    (21)26/h5-12,28H,4H2,1-3H
    3,(H,27,30);
    GLPRVXBSUHOVMP-UHFFFAOYSA-N    		 CCNC(=O)c1cc2c([nH]1)C(=O)N(C=C2c3cc(ccc
    3Oc4ccc(cc4F)F)S(=O)(=O)C)C; c1cc(c(cc1S
    (C)(=O)=O)C3=CN(C)C(c2c3cc(C(=O)NCC)n2)=
    O)Oc4c(cc(cc4)F)F; CCNC(=O)c1[nH]c2C(=O)
    N(C)C=C(c3cc(ccc3Oc4ccc(F)cc4F)[S](C)(=O
    )=O)c2c1    		 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
    35004 QYW
    CHEMBL5091344    		 1 C13 H10 N6 InChI=1S/C13H10N6/c1-7-17
    -12(15)10-9(5-14)11(19-13
    (10)18-7)8-3-2-4-16-6-8/h
    2-4,6H,1H3,(H3,15,17,18,1
    9);
    AWVFEGNSWDVVKZ-UHFFFAOYSA-N    		 Cc1nc(N)c2c([nH]c(c3cccnc3)c2C#N)n1; Cc1
    nc(c2c(c([nH]c2n1)c3cccnc3)C#N)N    		 4-azanyl-2-methyl-6-pyridin-3-yl-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    35005 QYX 0 C16 H18 N3 O4 S InChI=1S/C16H17N3O4S/c1-2
    4-7-6-12(17)15-18-13(16(2
    3)19(15)9-14(21)22)8-10-2
    -4-11(20)5-3-10/h2-5,17H,
    6-9H2,1H3,(H-,20,21,22)/p
    +1/b17-12-;
    NWLFIBLWZFPHLC-ATVHPVEESA-O    		 CSCCC(=N)C1=[N+](CC(O)=O)C(=O)C(=N1)Cc2c
    cc(O)cc2; CSCCC(=N)C1=[N+](C(=O)C(=N1)Cc
    2ccc(cc2)O)CC(=O)O; [H]/N=C(/CCSC)\C1=[N
    +](C(=O)C(=N1)Cc2ccc(cc2)O)CC(=O)O    		 2-[4-[(4-hydroxyphenyl)methyl]-2-(3-methylsulfanylpropanimidoyl)-5-oxidanylidene-imidazol-1-ium-1-yl]ethanoic acid;
    CHROMOPHORE (MET-TYR-GLY)
    35006 QYY
    CHEMBL4462804    		 4 C27 H29 N3 O5 S InChI=1S/C27H29N3O5S/c1-6
    -28-26(31)22-14-20-21(15-
    30(5)27(32)24(20)29-22)19
    -13-18(36(33,34)7-2)11-12
    -23(19)35-25-16(3)9-8-10-
    17(25)4/h8-15,29H,6-7H2,1
    -5H3,(H,28,31);
    OPEBMJVHBSSVLY-UHFFFAOYSA-N    		 CCNC(=O)c1[nH]c2C(=O)N(C)C=C(c2c1)c3cc(c
    cc3Oc4c(C)cccc4C)[S](=O)(=O)CC; c1c(c(cc
    (c1)S(CC)(=O)=O)C3=CN(C(c2nc(cc23)C(NCC)
    =O)=O)C)Oc4c(C)cccc4C; CCNC(=O)c1cc2c([n
    H]1)C(=O)N(C=C2c3cc(ccc3Oc4c(cccc4C)C)S(
    =O)(=O)CC)C    		 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
    35007 QYZ
    CHEMBL89697    		 2 C14 H11 N O2 InChI=1S/C14H11NO2/c1-9-6
    -7-10(17-9)8-12-11-4-2-3-
    5-13(11)15-14(12)16/h2-8H
    ,1H3,(H,15,16)/b12-8+;
    DWJWWZSAYOTJGO-XYOKQWHBSA-N    		 Cc1ccc(o1)C=C2c3ccccc3NC2=O; Cc1oc(cc1)C
    =C2C(=O)Nc3ccccc23; Cc1ccc(o1)/C=C/2\c3c
    cccc3NC2=O; Cc1oc(cc1)/C=C2/C(=O)Nc3cccc
    c23    		 (3~{E})-3-[(5-methylfuran-2-yl)methylidene]-1~{H}-indol-2-one
    35008 QZ0 2 C22 H21 Cl N4 O2 InChI=1S/C22H21ClN4O2/c1-
    26(2)22(29)27-12-15-7-8-1
    6(23)9-18(15)19(13-27)21(
    28)25-20-11-24-10-14-5-3-
    4-6-17(14)20/h3-11,19H,12
    -13H2,1-2H3,(H,25,28)/t19
    -/m1/s1;
    GYXPARZCBIHWKB-LJQANCHMSA-N    		 CN(C)C(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3
    cncc4c3cccc4)Cl; CN(C)C(=O)N1Cc2ccc(cc2C
    (C1)C(=O)Nc3cncc4c3cccc4)Cl; CN(C)C(=O)N
    1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4
    C1; CN(C)C(=O)N1C[C@@H](C(=O)Nc2cncc3ccc
    cc23)c4cc(Cl)ccc4C1; CN(C)C(=O)N1Cc2ccc(
    Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21    		 (4S)-6-chloro-N~4~-(isoquinolin-4-yl)-N~2~,N~2~-dimethyl-3,4-dihydroisoquinoline-2,4(1H)-dicarboxamide
    35009 QZ1 2 C19 H22 F N O2 InChI=1S/C19H22FNO2/c1-2-
    3-4-5-8-14-9-6-10-15(13-1
    4)21-17-12-7-11-16(20)18(
    17)19(22)23/h6-7,9-13,21H
    ,2-5,8H2,1H3,(H,22,23);
    QLXYHXDPYBBBIM-UHFFFAOYSA-N    		 CCCCCCc1cccc(c1)Nc2cccc(c2C(=O)O)F; c1cc
    (c(c(F)c1)C(O)=O)Nc2cccc(c2)CCCCCC; CCCC
    CCc1cccc(Nc2cccc(F)c2C(O)=O)c1    		 2-fluoro-6-[(3-hexylphenyl)amino]benzoic acid
    35010 QZ2
    CHEMBL5071361
    ZINC000006445039    		 2 C8 H8 N4 O2 InChI=1S/C8H8N4O2/c1-12-4
    -5(3-9-12)6-2-7(8(13)14)1
    1-10-6/h2-4H,1H3,(H,10,11
    )(H,13,14);
    SQTWDTBKAUXKHZ-UHFFFAOYSA-N    		 Cn1cc(cn1)c2cc([nH]n2)C(O)=O; Cn1cc(cn1)
    c2cc([nH]n2)C(=O)O    		 3-(1-methylpyrazol-4-yl)-1~{H}-pyrazole-5-carboxylic acid
    35011 QZ3
    CHEMBL3394242
    ZINC000230584217    		 2 C19 H18 N4 O3 S InChI=1S/C19H18N4O3S/c1-4
    -13-9-16-17(11(2)21-13)18
    (15(10-20)19(24)22-16)12-
    5-7-14(8-6-12)23-27(3,25)
    26/h5-9,23H,4H2,1-3H3,(H,
    22,24);
    RGARWRHBMWUMJL-UHFFFAOYSA-N    		 CCc1cc2c(c(n1)C)C(=C(C(=O)N2)C#N)c3ccc(c
    c3)NS(=O)(=O)C; O=S(=O)(Nc3ccc(C=2c1c(nc
    (cc1NC(=O)C=2C#N)CC)C)cc3)C; CCc1cc2NC(=
    O)C(=C(c3ccc(N[S](C)(=O)=O)cc3)c2c(C)n1)
    C#N    		 N-[4-(3-CYANO-7-ETHYL-5-METHYL-2-OXO-1H-1,6-NAPHTHYRIDIN-4-YL)PHENYL]METHANESULFONAMIDE
    35012 QZ4 2 C23 H37 F2 N3 O5 InChI=1S/C23H37F2N3O5/c24
    -23(25)9-6-18(7-10-23)33-
    22(32)28-19(12-15-4-2-1-3
    -5-15)21(31)27-17(14-29)1
    3-16-8-11-26-20(16)30/h15
    -19,29H,1-14H2,(H,26,30)(
    H,27,31)(H,28,32)/t16-,17
    -,19-/m0/s1;
    WERUFESDSMNWQU-LNLFQRSKSA-N    		 C1CCC(CC1)C[C@@H](C(=O)N[C@@H](C[C@@H]2C
    CNC2=O)CO)NC(=O)OC3CCC(CC3)(F)F; C1CCC(C
    C1)CC(C(=O)NC(CC2CCNC2=O)CO)NC(=O)OC3CCC
    (CC3)(F)F; OC[C@H](C[C@@H]1CCNC1=O)NC(=O
    )[C@H](CC2CCCCC2)NC(=O)OC3CCC(F)(F)CC3;
    C(CC1CCCCC1)(C(NC(CC2C(=O)NCC2)CO)=O)NC(
    =O)OC3CCC(CC3)(F)F; OC[CH](C[CH]1CCNC1=O
    )NC(=O)[CH](CC2CCCCC2)NC(=O)OC3CCC(F)(F)
    CC3    		 4,4-difluorocyclohexyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
    35013 QZ6 1 C14 H13 F N4 O2 S InChI=1S/C14H13FN4O2S/c15
    -8-1-2-10-11(5-8)19-14-12
    (10)13(17-7-18-14)16-6-9-
    3-4-22(9,20)21/h1-2,5,7,9
    H,3-4,6H2,(H2,16,17,18,19
    )/t9-/m1/s1;
    QYGCDFUDMPADLQ-SECBINFHSA-N    		 c1cc2c(cc1F)[nH]c3c2c(ncn3)NCC4CCS4(=O)=
    O; c1cc2c(cc1F)[nH]c3c2c(ncn3)NC[C@H]4CC
    S4(=O)=O; Fc1ccc2c([nH]c3ncnc(NC[CH]4CC[
    S]4(=O)=O)c23)c1; Fc1ccc2c([nH]c3ncnc(NC
    [C@H]4CC[S]4(=O)=O)c23)c1; O=S1(=O)CCC1C
    Nc1ncnc2[NH]c3cc(F)ccc3c12    		 (2R)-2-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione
    35014 QZ7 2 C20 H33 F2 N3 O5 InChI=1S/C20H33F2N3O5/c1-
    12(2)9-16(25-19(29)30-15-
    3-6-20(21,22)7-4-15)18(28
    )24-14(11-26)10-13-5-8-23
    -17(13)27/h12-16,26H,3-11
    H2,1-2H3,(H,23,27)(H,24,2
    8)(H,25,29)/t13-,14-,16-/
    m0/s1;
    HMCDMSXQVSNUNZ-DZKIICNBSA-N    		 CC(C)C[CH](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[
    CH](CO)C[CH]2CCNC2=O; CC(C)C[C@@H](C(=O)
    N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OC2CCC(
    CC2)(F)F; C1(F)(CCC(CC1)OC(=O)NC(CC(C)C)
    C(NC(CC2C(=O)NCC2)CO)=O)F; CC(C)C[C@H](N
    C(=O)OC1CCC(F)(F)CC1)C(=O)N[C@H](CO)C[C@
    @H]2CCNC2=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)
    CO)NC(=O)OC2CCC(CC2)(F)F    		 N~2~-{[(4,4-difluorocyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
    35015 QZ8
    CHEMBL4635464    		 1 C13 H11 N3 O InChI=1S/C13H11N3O/c1-8-1
    2-10(9-5-3-2-4-6-9)7-11(1
    7)14-13(12)16-15-8/h2-7H,
    1H3,(H2,14,15,16,17);
    LDYQYDPPCHEKQY-UHFFFAOYSA-N    		 Cc1c2c(n[nH]1)NC(=O)C=C2c3ccccc3; Cc1[nH
    ]nc2NC(=O)C=C(c3ccccc3)c12    		 3-methyl-4-phenyl-2,7-dihydropyrazolo[3,4-b]pyridin-6-one
    35016 QZA 0 C4 H10 Cl N O InChI=1S/C4H10ClNO/c1-3(6
    )4(7)2-5/h3-4,7H,2,6H2,1H
    3/t3-,4-/m0/s1;
    FOPDWNYRGFVVRV-IMJSIDKUSA-N    		 CC(C(CCl)O)N; NC(C)C(CCl)O; C[C@@H]([C@H
    ](CCl)O)N; C[CH](N)[CH](O)CCl; C[C@H](N)
    [C@@H](O)CCl    		 (2R,3S)-3-amino-1-chlorobutan-2-ol;
    (3S)-3-amino-1-chlorobutan-2-one, bound form
    35017 QZC 2 C21 H21 Cl N4 O3 S InChI=1S/C21H21ClN4O3S/c1
    -25(2)30(28,29)26-12-15-7
    -8-16(22)9-18(15)19(13-26
    )21(27)24-20-11-23-10-14-
    5-3-4-6-17(14)20/h3-11,19
    H,12-13H2,1-2H3,(H,24,27)
    /t19-/m1/s1;
    POHNQKSSAWVPGD-LJQANCHMSA-N    		 CN(C)[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3c
    cccc23)c4cc(Cl)ccc4C1; CN(C)S(=O)(=O)N1C
    c2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21; C
    N(C)S(=O)(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cn
    cc4c3cccc4)Cl; CN(C)S(=O)(=O)N1Cc2ccc(cc
    2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl; CN(C
    )[S](=O)(=O)N1C[CH](C(=O)Nc2cncc3ccccc23
    )c4cc(Cl)ccc4C1    		 (4S)-6-chloro-2-(dimethylsulfamoyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35018 QZD 2 C20 H35 N3 O7 InChI=1S/C20H35N3O7/c1-4-
    20(10-28-12-29-11-20)30-1
    9(27)23-16(7-13(2)3)18(26
    )22-15(9-24)8-14-5-6-21-1
    7(14)25/h13-16,24H,4-12H2
    ,1-3H3,(H,21,25)(H,22,26)
    (H,23,27)/t14-,15-,16-/m0
    /s1;
    CIPOPMFGDDGOBO-JYJNAYRXSA-N    		 CCC1(COCOC1)OC(=O)NC(CC(C)C)C(=O)NC(CC2C
    CNC2=O)CO; C(C(NC(C(CC(C)C)NC(OC1(COCOC1
    )CC)=O)=O)CO)C2C(=O)NCC2; CCC1(COCOC1)OC
    (=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2
    CCNC2=O)CO; CCC1(COCOC1)OC(=O)N[CH](CC(C
    )C)C(=O)N[CH](CO)C[CH]2CCNC2=O; CCC1(COC
    OC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)
    C[C@@H]2CCNC2=O    		 N~2~-{[(5-ethyl-1,3-dioxan-5-yl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
    35019 QZE
    CHEMBL3394233
    ZINC000230584066    		 2 C24 H16 N4 O3 InChI=1S/C24H16N4O3/c25-1
    0-20-21(13-4-6-14(7-5-13)
    24(30)31)19-9-8-17-16(15-
    11-26-27-12-15)2-1-3-18(1
    7)22(19)28-23(20)29/h1-7,
    11-12H,8-9H2,(H,26,27)(H,
    28,29)(H,30,31);
    STALUGJGAYBZIU-UHFFFAOYSA-N    		 O=C(O)c1ccc(cc1)C4=C(C#N)C(=O)NC=5c3c(c(
    c2cnnc2)ccc3)CCC4=5; OC(=O)c1ccc(cc1)C2=
    C(C#N)C(=O)NC3=C2CCc4c(cccc34)c5c[nH]nc5
    ; c1cc(c2c(c1)C3=C(CC2)C(=C(C(=O)N3)C#N)
    c4ccc(cc4)C(=O)O)c5c[nH]nc5    		 4-[3-cyano-2-oxo-7-(1H-pyrazol-4-yl)-5,6-dihydro-1H-benzo[h]quinolin-4-yl]benzoic acid
    35020 QZF 2 C18 H17 F N4 O2 InChI=1S/C18H17FN4O2/c19-
    18(16(24)25)9-23(8-17(18)
    6-3-7-17)15-13-11-4-1-2-5
    -12(11)22-14(13)20-10-21-
    15/h1-2,4-5,10H,3,6-9H2,(
    H,24,25)(H,20,21,22)/t18-
    /m1/s1;
    DRYOZRKBYUHNNN-GOSISDBHSA-N    		 c1ccc2c(c1)c3c([nH]2)ncnc3N4C[C@](C5(C4)
    CCC5)(C(=O)O)F; c1ccc2c(c1)c3c([nH]2)ncn
    c3N4CC5(CCC5)C(C4)(C(=O)O)F; OC(=O)[C@]1
    (F)CN(CC12CCC2)c3ncnc4[nH]c5ccccc5c34; O
    =C(O)C1(F)CN(CC21CCC2)c1ncnc2[NH]c3ccccc
    3c12; OC(=O)[C]1(F)CN(CC12CCC2)c3ncnc4[n
    H]c5ccccc5c34    		 (8R)-8-fluoro-6-(9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
    35021 QZG 2 C23 H41 N3 O5 InChI=1S/C23H41N3O5/c1-14
    (2)11-20(22(29)25-18(13-2
    7)12-17-9-10-24-21(17)28)
    26-23(30)31-19-7-5-16(6-8
    -19)15(3)4/h14-20,27H,5-1
    3H2,1-4H3,(H,24,28)(H,25,
    29)(H,26,30)/t16-,17-,18-
    ,19-,20-/m0/s1;
    SPCFKQMKRNNPLF-HVTWWXFQSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)CO)NC(=O)OC2CCC(CC2)C(C)C; C(=O)(NC(CC
    (C)C)C(NC(CC1C(=O)NCC1)CO)=O)OC2CCC(CC2)
    C(C)C; CC(C)C[CH](NC(=O)O[CH]1CC[CH](CC1
    )C(C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O; CC(C
    )CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OC2CCC(C
    C2)C(C)C; CC(C)C[C@H](NC(=O)O[C@H]1CC[C@
    @H](CC1)C(C)C)C(=O)N[C@H](CO)C[C@@H]2CCN
    C2=O    		 N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[trans-4-(propan-2-yl)cyclohexyl]oxy}carbonyl)-L-leucinamide
    35022 QZH 3 C12 H17 N O6 S InChI=1S/C12H17NO6S/c1-6(
    15)8(11(16)17)10-13-9(12(
    18)19)7(20-10)4-2-3-5-14/
    h4,6,8,10,14-15H,2-3,5H2,
    1H3,(H,16,17)(H,18,19)/b7
    -4-/t6-,8-,10-/m1/s1;
    BOALIGCXNFYTIN-MSZSNGJQSA-N    		 C[CH](O)[CH]([CH]1SC(=CCCCO)C(=N1)C(O)=O
    )C(O)=O; C[C@@H](O)[C@H]([C@H]1SC(=C\CCC
    O)/C(=N1)C(O)=O)C(O)=O; CC(C(C1N=C(C(=CC
    CCO)S1)C(=O)O)C(=O)O)O; CC(C(C1N=C(/C(=C
    /CCCO)/S1)C(=O)O)C(=O)O)O    		 (5~{Z})-2-[1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-(4-oxidanylbutylidene)-2~{H}-1,3-thiazole-4-carboxylic acid
    35023 QZI 1 C10 H7 Cl5 O3 InChI=1S/C10H7Cl5O3/c1-10
    (2,9(16)17)18-8-6(14)4(12
    )3(11)5(13)7(8)15/h1-2H3,
    (H,16,17);
    DZRRTVYFYXFKCY-UHFFFAOYSA-N    		 CC(C)(C(=O)O)Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl
    ; Clc1c(OC(C)(C)C(=O)O)c(Cl)c(Cl)c(Cl)c1
    Cl; CC(C)(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(
    O)=O    		 2-methyl-2-(pentachlorophenoxy)propanoic acid
    35024 QZJ 2 C22 H39 N3 O5 InChI=1S/C22H39N3O5/c1-4-
    15-5-7-18(8-6-15)30-22(29
    )25-19(11-14(2)3)21(28)24
    -17(13-26)12-16-9-10-23-2
    0(16)27/h14-19,26H,4-13H2
    ,1-3H3,(H,23,27)(H,24,28)
    (H,25,29)/t15-,16-,17-,18
    -,19-/m0/s1;
    FKEFWVPHLKQZHR-VMXHOPILSA-N    		 CC[CH]1CC[CH](CC1)OC(=O)N[CH](CC(C)C)C(=
    O)N[CH](CO)C[CH]2CCNC2=O; CCC1CCC(CC1)OC
    (=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)CO; CC[
    C@H]1CC[C@@H](CC1)OC(=O)N[C@@H](CC(C)C)C
    (=O)N[C@H](CO)C[C@@H]2CCNC2=O; CCC1CCC(C
    C1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C
    @@H]2CCNC2=O)CO; C(CC1C(=O)NCC1)(NC(C(CC
    (C)C)NC(=O)OC2CCC(CC2)CC)=O)CO    		 N~2~-{[(trans-4-ethylcyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
    35025 QZK
    CHEMBL3291009
    ZINC000169351260    		 1 C13 H15 N O8 P2 S InChI=1S/C13H15NO8P2S/c15
    -23(16,17)13(24(18,19)20)
    14-25(21,22)12-8-6-11(7-9
    -12)10-4-2-1-3-5-10/h1-9,
    13-14H,(H2,15,16,17)(H2,1
    8,19,20);
    SZOCMHFDKYEXMY-UHFFFAOYSA-N    		 O[P](O)(=O)C(N[S](=O)(=O)c1ccc(cc1)c2ccc
    cc2)[P](O)(O)=O; c1ccc(cc1)c2ccc(cc2)S(=
    O)(=O)NC(P(=O)(O)O)P(=O)(O)O; O=S(=O)(NC
    (P(=O)(O)O)P(=O)(O)O)c2ccc(c1ccccc1)cc2    		 {[(biphenyl-4-ylsulfonyl)amino]methanediyl}bis(phosphonic acid)
    35026 QZL 2 C24 H25 Cl N4 O3 S InChI=1S/C24H25ClN4O3S/c1
    -16-8-9-28(13-16)33(31,32
    )29-14-18-6-7-19(25)10-21
    (18)22(15-29)24(30)27-23-
    12-26-11-17-4-2-3-5-20(17
    )23/h2-7,10-12,16,22H,8-9
    ,13-15H2,1H3,(H,27,30)/t1
    6-,22-/m1/s1;
    DHYOVGSVGPDDRX-OPAMFIHVSA-N    		 C[C@@H]1CCN(C1)[S](=O)(=O)N2C[C@@H](C(=O
    )Nc3cncc4ccccc34)c5cc(Cl)ccc5C2; O=S(=O)
    (N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc2
    1)N1CCC(C)C1; C[C@@H]1CCN(C1)S(=O)(=O)N2
    Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5
    )Cl; C[CH]1CCN(C1)[S](=O)(=O)N2C[CH](C(=
    O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2; CC1CCN
    (C1)S(=O)(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4cn
    cc5c4cccc5)Cl    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(3R)-3-methylpyrrolidine-1-sulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35027 QZM 2 C25 H28 N4 O7 InChI=1S/C25H28N4O7/c1-25
    (2,29-24(34)36-14-16-7-5-
    4-6-8-16)23-27-19(20(31)2
    2(33)28-23)21(32)26-12-11
    -15-9-10-17(30)18(13-15)3
    5-3/h4-10,13,30-31H,11-12
    ,14H2,1-3H3,(H,26,32)(H,2
    9,34)(H,27,28,33);
    WQZBRTOQONTBPI-UHFFFAOYSA-N    		 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)C(C)(C
    )NC(=O)OCc3ccccc3)ccc1O; CC(C)(C1=NC(=C(
    C(=O)N1)O)C(=O)NCCc2ccc(c(c2)OC)O)NC(=O)
    OCc3ccccc3; c1(ccc(cc1OC)CCNC(=O)C3=C(C(
    =O)NC(C(C)(C)NC(=O)OCc2ccccc2)=N3)O)O    		 2-[2-[(cyclohexylmethyl-$l^{3}-oxidanyl)carbonylamino]propan-2-yl]-~{N}-[2-(5-methoxy-4-oxidanyl-cyclohexa-1,3,5-trien-1-yl)ethyl]-5-oxidanyl-6-oxidanylidene-pyrimidine-4-carboxamide;
    SJ000986192
    35028 QZN
    CHEMBL4518045
    ZINC000095617240    		 1 C17 H24 Cl N3 O InChI=1S/C17H24ClN3O/c1-2
    -3-4-5-6-7-8-9-16-20-15-1
    2-13(18)10-11-14(15)17(22
    )21(16)19/h10-12H,2-9,19H
    2,1H3;
    PLTFJOYTWYIUIG-UHFFFAOYSA-N    		 CCCCCCCCCC1=Nc2cc(Cl)ccc2C(=O)N1N; Clc2c
    cc1c(N=C(N(C1=O)N)CCCCCCCCC)c2; CCCCCCCC
    CC1=Nc2cc(ccc2C(=O)N1N)Cl    		 3-amino-7-chloro-2-nonylquinazolin-4(3H)-one
    35029 QZO 1 C17 H15 F N4 O2 InChI=1S/C17H15FN4O2/c18-
    8-1-2-10-12(5-8)21-15-14(
    10)16(20-7-19-15)22-4-3-9
    -11(6-22)13(9)17(23)24/h1
    -2,5,7,9,11,13H,3-4,6H2,(
    H,23,24)(H,19,20,21)/t9-,
    11+,13+/m1/s1;
    FZCZCOHJHKTFMC-CDMKHQONSA-N    		 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC[C@@H]5[C
    @H](C4)[C@H]5C(=O)O; O=C(O)C1C2CCN(CC12)
    c1ncnc2[NH]c3cc(F)ccc3c12; OC(=O)[CH]1[C
    H]2CCN(C[CH]12)c3ncnc4[nH]c5cc(F)ccc5c34
    ; c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC5C(C4)
    C5C(=O)O; OC(=O)[C@H]1[C@@H]2CCN(C[C@H]1
    2)c3ncnc4[nH]c5cc(F)ccc5c34    		 (1S,6R,7S)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
    35030 QZP
    CHEMBL4083814
    ZINC000001673971    		 1 C11 H14 O2 InChI=1S/C11H14O2/c1-8(2)
    7-9-3-5-10(6-4-9)11(12)13
    /h3-6,8H,7H2,1-2H3,(H,12,
    13);
    VUBBCFWWSKOHTH-UHFFFAOYSA-N    		 CC(C)Cc1ccc(cc1)C(=O)O; CC(C)Cc1ccc(cc1)
    C(O)=O; c1c(CC(C)C)ccc(C(O)=O)c1    		 4-(2-methylpropyl)benzoic acid;
    4-isobutylbenzoic acid
    35031 QZQ 1 C30 H46 O3 InChI=1S/C30H46O3/c1-18(2
    )19-10-15-30(25(32)33)17-
    16-28(6)20(24(19)30)8-9-2
    2-27(5)13-12-23(31)26(3,4
    )21(27)11-14-29(22,28)7/h
    12-13,19-24,31H,1,8-11,14
    -17H2,2-7H3,(H,32,33)/t19
    -,20+,21+,22+,23-,24+,27-
    ,28+,29+,30-/m0/s1;
    UTRVNRSDMIXTLN-BMTJSWHCSA-N    		 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]
    4[C@]([C@@]3(CC2)C)(CC[C@H]5[C@@]4(C=C[C
    @@H](C5(C)C)O)C)C)C(=O)O; CC(=C)[CH]1CC[
    C]2(CC[C]3(C)[CH](CC[CH]4[C]5(C)C=C[CH](
    O)C(C)(C)[CH]5CC[C]34C)[CH]12)C(O)=O; CC
    (=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C
    @@H]4[C@@]5(C)C=C[C@H](O)C(C)(C)[C@H]5CC
    [C@@]34C)[C@@H]12)C(O)=O; CC(=C)C1CCC2(C
    1C3CCC4C(C3(CC2)C)(CCC5C4(C=CC(C5(C)C)O)
    C)C)C(=O)O    		 Betulinic Acid
    35032 QZR 2 C14 H13 N3 O2 S2 InChI=1S/C14H13N3O2S2/c1-
    9-7-12-13(15-8-16-14(12)2
    0-9)17-10-3-5-11(6-4-10)2
    1(2,18)19/h3-8H,1-2H3,(H,
    15,16,17);
    QVQHWPLHUNEREE-UHFFFAOYSA-N    		 Cc1cc2c(ncnc2s1)Nc3ccc(cc3)S(=O)(=O)C; C
    c1sc2ncnc(Nc3ccc(cc3)[S](C)(=O)=O)c2c1    		 6-methyl-~{N}-(4-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-amine
    35033 QZS 4 C31 H31 N7 O6 S InChI=1S/C31H31N7O6S/c32-
    28-7-2-6-27-29(17-24(20-3
    9)35-30(27)28)44-15-12-23
    -19-38(37-36-23)13-3-14-4
    3-25-5-1-4-21(16-25)18-34
    -31(40)22-8-10-26(11-9-22
    )45(33,41)42/h1-2,4-11,16
    -17,19-20H,3,12-15,18,32H
    2,(H,34,40)(H2,33,41,42);
    FPQWFGHHGQBTEL-UHFFFAOYSA-N    		 c1cc(cc(c1)OCCCn2cc(nn2)CCOc3cc(nc4c3ccc
    c4N)C=O)CNC(=O)c5ccc(cc5)S(=O)(=O)N; Nc1
    cccc2c(OCCc3cn(CCCOc4cccc(CNC(=O)c5ccc(c
    c5)[S](N)(=O)=O)c4)nn3)cc(C=O)nc12    		 ~{N}-[[3-[3-[4-[2-(8-azanyl-2-methanoyl-quinolin-4-yl)oxyethyl]-1,2,3-triazol-1-yl]propoxy]phenyl]methyl]-4-sulfamoyl-benzamide
    35034 QZT
    CHEMBL1207
    ZINC000001692442    		 1 C4 H8 O S InChI=1S/C4H8OS/c5-6-3-1-
    2-4-6/h1-4H2;
    ISXOBTBCNRIIQO-UHFFFAOYSA-N    		 C1CCS(=O)C1; O=[S]1CCCC1 thiolane 1-oxide
    35035 QZU 1 C23 H20 Cl N3 O3 InChI=1S/C23H20ClN3O3/c1-
    2-21(28)26-14-23(9-10-30-
    20-8-7-16(24)11-18(20)23)
    22(29)27-19-13-25-12-15-5
    -3-4-6-17(15)19/h2-8,11-1
    3H,1,9-10,14H2,(H,26,28)(
    H,27,29)/t23-/m0/s1;
    DWQRAXAUIMRQLB-QHCPKHFHSA-N    		 C=CC(=O)NCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cn
    cc4c3cccc4; C=CC(=O)NCC1(CCOc2ccc(Cl)cc2
    1)C(=O)Nc1cncc2ccccc21; Clc1ccc2OCC[C](C
    NC(=O)C=C)(C(=O)Nc3cncc4ccccc34)c2c1; Cl
    c1ccc2OCC[C@@](CNC(=O)C=C)(C(=O)Nc3cncc4
    ccccc34)c2c1; C=CC(=O)NC[C@]1(CCOc2c1cc(
    cc2)Cl)C(=O)Nc3cncc4c3cccc4    		 (4R)-6-chloro-N-(isoquinolin-4-yl)-4-[(prop-2-enamido)methyl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    35036 QZV 2 C46 H40 N2 O10 InChI=1S/C46H40N2O10/c1-2
    9-3-15-39-35(25-29)37(27-
    43(49)50)41(57-39)17-9-31
    -5-11-33(12-6-31)45(53)47
    -19-21-55-23-24-56-22-20-
    48-46(54)34-13-7-32(8-14-
    34)10-18-42-38(28-44(51)5
    2)36-26-30(2)4-16-40(36)5
    8-42/h3-8,11-16,25-26H,19
    -24,27-28H2,1-2H3,(H,47,5
    3)(H,48,54)(H,49,50)(H,51
    ,52);
    PWEZNMFJKKNKMN-UHFFFAOYSA-N    		 Cc1ccc2c(c1)c(c(o2)C#Cc3ccc(cc3)C(=O)NCC
    OCCOCCNC(=O)c4ccc(cc4)C#Cc5c(c6cc(ccc6o5
    )C)CC(=O)O)CC(=O)O; c6c(C#Cc2c(CC(O)=O)c
    1c(ccc(C)c1)o2)ccc(C(NCCOCCOCCNC(=O)c3cc
    c(cc3)C#Cc4oc5c(c4CC(O)=O)cc(cc5)C)=O)c6
    ; Cc1ccc2oc(C#Cc3ccc(cc3)C(=O)NCCOCCOCCN
    C(=O)c4ccc(cc4)C#Cc5oc6ccc(C)cc6c5CC(O)=
    O)c(CC(O)=O)c2c1    		 2,2'-{ethane-1,2-diylbis[oxyethane-2,1-diylcarbamoyl-4,1-phenyleneethyne-2,1-diyl(5-methyl-1-benzofuran-2,3-diyl)]}diacetic acid
    35037 QZW
    CHEMBL5091510    		 1 C17 H15 N5 O S InChI=1S/C17H15N5OS/c1-10
    -21-16-15(17(22-10)23-8-1
    1-3-5-24-9-11)13(7-20-16)
    12-2-4-19-14(18)6-12/h2-7
    ,9H,8H2,1H3,(H2,18,19)(H,
    20,21,22);
    BWRQNVDGLTUELI-UHFFFAOYSA-N    		 Cc1nc2c(c(c[nH]2)c3ccnc(c3)N)c(n1)OCc4cc
    sc4; Cc1nc2[nH]cc(c3ccnc(N)c3)c2c(OCc4cs
    cc4)n1    		 4-[2-methyl-4-(thiophen-3-ylmethoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]pyridin-2-amine
    35038 QZX 1 C17 H15 F N4 O2 InChI=1S/C17H15FN4O2/c18-
    8-1-2-10-12(5-8)21-15-14(
    10)16(20-7-19-15)22-4-3-9
    -11(6-22)13(9)17(23)24/h1
    -2,5,7,9,11,13H,3-4,6H2,(
    H,23,24)(H,19,20,21)/t9-,
    11+,13+/m0/s1;
    FZCZCOHJHKTFMC-UFGOTCBOSA-N    		 OC(=O)[C@@H]1[C@H]2CCN(C[C@@H]12)c3ncnc4
    [nH]c5cc(F)ccc5c34; O=C(O)C1C2CCN(CC12)c
    1ncnc2[NH]c3cc(F)ccc3c12; c1cc2c(cc1F)[n
    H]c3c2c(ncn3)N4CC[C@H]5[C@@H](C4)[C@@H]5
    C(=O)O; OC(=O)[CH]1[CH]2CCN(C[CH]12)c3nc
    nc4[nH]c5cc(F)ccc5c34; c1cc2c(cc1F)[nH]c
    3c2c(ncn3)N4CCC5C(C4)C5C(=O)O    		 (1R,6S,7R)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
    35039 QZY
    CHEMBL5198784    		 2 C27 H24 N2 O4 S InChI=1S/C27H24N2O4S/c1-2
    -29(18-19-9-5-3-6-10-19)2
    7(32)28-23-17-24(34-25(23
    )26(30)31)20-13-15-22(16-
    14-20)33-21-11-7-4-8-12-2
    1/h3-17H,2,18H2,1H3,(H,28
    ,32)(H,30,31);
    QMFIMKMXDIPTKO-UHFFFAOYSA-N    		 CCN(Cc1ccccc1)C(=O)Nc2cc(sc2C(O)=O)c3ccc
    (Oc4ccccc4)cc3; c1ccccc1Oc4ccc(c2cc(c(s2
    )C(O)=O)NC(=O)N(CC)Cc3ccccc3)cc4; CCN(Cc
    1ccccc1)C(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)O
    c4ccccc4    		 3-{[benzyl(ethyl)carbamoyl]amino}-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid
    35040 QZZ
    CHEMBL3394151
    ZINC000230584010    		 2 C20 H14 N2 O4 InChI=1S/C20H14N2O4/c1-26
    -15-4-2-3-14(9-15)18-10-1
    6(17(11-21)19(23)22-18)12
    -5-7-13(8-6-12)20(24)25/h
    2-10H,1H3,(H,22,23)(H,24,
    25);
    DYVOFZNYRIDQOP-UHFFFAOYSA-N    		 N#CC2=C(C=C(c1cccc(OC)c1)NC2=O)c3ccc(C(=
    O)O)cc3; COc1cccc(c1)C2=CC(=C(C(=O)N2)C#
    N)c3ccc(cc3)C(=O)O; COc1cccc(c1)C2=CC(=C
    (C#N)C(=O)N2)c3ccc(cc3)C(O)=O    		 4-[3-cyano-6-(3-methoxyphenyl)-2-oxo-1H-pyridin-4-yl]benzoic acid
    35041 R
    ZINC000058649393    		 0 C18 H22 N5 O7 P InChI=1S/C18H22N5O7P/c24-
    7-12(11-4-2-1-3-5-11)22-1
    7-16-18(20-9-19-17)23(10-
    21-16)15-6-13(25)14(30-15
    )8-29-31(26,27)28/h1-5,9-
    10,12-15,24-25H,6-8H2,(H,
    19,20,22)(H2,26,27,28)/t1
    2-,13-,14+,15+/m0/s1;
    GPBCZRLFTIFYIP-BYNSBNAKSA-N    		 OC[CH](Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH]
    (CO[P](O)(O)=O)O3)c4ccccc4; c1ccc(cc1)[C
    @H](CO)Nc2c3c(ncn2)n(cn3)[C@H]4C[C@@H]([
    C@H](O4)COP(=O)(O)O)O; c1ccc(cc1)C(CO)Nc
    2c3c(ncn2)n(cn3)C4CC(C(O4)COP(=O)(O)O)O;
    OC[C@H](Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)
    [C@@H](CO[P](O)(O)=O)O3)c4ccccc4; O=P(O)
    (O)OCC4OC(n2cnc1c(ncnc12)NC(c3ccccc3)CO)
    CC4O    		 2'-DEOXY-N6-(R)STYRENE OXIDE ADENOSINE MONOPHOSPHATE
    35042 R00
    ZINC000034191747    		 0 C19 H24 N2 O3 InChI=1S/C19H24N2O3/c20-1
    6(11-14-7-3-1-4-8-14)18(2
    2)13-21-17(19(23)24)12-15
    -9-5-2-6-10-15/h1-10,16-1
    8,21-22H,11-13,20H2,(H,23
    ,24)/t16-,17-,18-/m0/s1;
    CZBXMSVQJQIYRS-BZSNNMDCSA-N    		 c1ccc(cc1)C[C@@H]([C@H](CN[C@@H](Cc2cccc
    c2)C(=O)O)O)N; c1ccc(cc1)CC(C(CNC(Cc2ccc
    cc2)C(=O)O)O)N; N[CH](Cc1ccccc1)[CH](O)C
    N[CH](Cc2ccccc2)C(O)=O; N[C@@H](Cc1ccccc
    1)[C@@H](O)CN[C@@H](Cc2ccccc2)C(O)=O; O=
    C(O)C(NCC(O)C(N)Cc1ccccc1)Cc2ccccc2    		 N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylalanine
    35043 R01
    CHEMBL65230
    DB03234    		 3 C24 H22 Br N O InChI=1S/C24H22BrNO/c1-3-
    16-26(2)17-18-4-6-19(7-5-
    18)20-8-10-21(11-9-20)24(
    27)22-12-14-23(25)15-13-2
    2/h3-15H,1,16-17H2,2H3;
    YATCZCSDJCQNAL-UHFFFAOYSA-N    		 CN(CC=C)Cc1ccc(cc1)c2ccc(cc2)C(=O)c3ccc(
    cc3)Br; CN(CC=C)Cc1ccc(cc1)c2ccc(cc2)C(=
    O)c3ccc(Br)cc3; C[N@@](CC=C)Cc1ccc(cc1)c
    2ccc(cc2)C(=O)c3ccc(cc3)Br; O=C(c1ccc(Br
    )cc1)c3ccc(c2ccc(cc2)CN(C\C=C)C)cc3    		 (4'-{[ALLYL(METHYL)AMINO]METHYL}-1,1'-BIPHENYL-4-YL)(4-BROMOPHENYL)METHANONE
    35044 R02
    CHEMBL293005
    ZINC000013519667    		 3 C24 H26 Br N O2 InChI=1S/C24H26BrNO2/c1-2
    -13-26(22-9-10-22)15-19-1
    4-20(19)16-28-23-11-5-18(
    6-12-23)24(27)17-3-7-21(2
    5)8-4-17/h2-8,11-12,19-20
    ,22H,1,9-10,13-16H2/t19-,
    20-/m1/s1;
    ICPGWJRDLWZVKA-WOJBJXKFSA-N    		 C=CCN(CC1CC1COc2ccc(cc2)C(=O)c3ccc(cc3)B
    r)C4CC4; C=CC[N@@](C[C@H]1C[C@@H]1COc2cc
    c(cc2)C(=O)c3ccc(cc3)Br)C4CC4; Brc1ccc(c
    c1)C(=O)c4ccc(OCC2CC2CN(C\C=C)C3CC3)cc4;
    Brc1ccc(cc1)C(=O)c2ccc(OC[CH]3C[CH]3CN(
    CC=C)C4CC4)cc2; Brc1ccc(cc1)C(=O)c2ccc(O
    C[C@H]3C[C@@H]3CN(CC=C)C4CC4)cc2    		 {4-[((1S,2S)-2-{[ALLYL(CYCLOPROPYL)AMINO]METHYL}CYCLOPROPYL)METHOXY]PHENYL}(4-BROMOPHENYL)METHANONE
    35045 R03
    CHEMBL66424
    DB03888
    ZINC000012504009    		 3 C24 H30 Br N3 O InChI=1S/C24H30BrN3O/c1-4
    -15-27(2)16-7-5-6-8-17-29
    -21-13-14-22-23(18-21)28(
    3)26-24(22)19-9-11-20(25)
    12-10-19/h4,9-14,18H,1,5-
    8,15-17H2,2-3H3;
    FNZKIJOTNKEJBF-UHFFFAOYSA-N    		 Brc3ccc(c2nn(c1cc(OCCCCCCN(C\C=C)C)ccc12
    )C)cc3; Cn1c2cc(ccc2c(n1)c3ccc(cc3)Br)OC
    CCCCCN(C)CC=C; Cn1c2cc(ccc2c(n1)c3ccc(cc
    3)Br)OCCCCCC[N@](C)CC=C; CN(CCCCCCOc1ccc
    2c(c1)n(C)nc2c3ccc(Br)cc3)CC=C    		 ALLYL-{6-[3-(4-BROMO-PHENYL)-1-METHYL-1H-INDAZOL-6-YL]OXY}HEXYL)-N-METHYLAMINE
    35046 R04
    CHEMBL65730
    DB02139
    ZINC000003581378    		 3 C22 H23 Br F N3 O InChI=1S/C22H23BrFN3O/c1-
    4-11-26(2)12-5-6-13-28-21
    -15-20-18(14-19(21)24)22(
    25-27(20)3)16-7-9-17(23)1
    0-8-16/h4-10,14-15H,1,11-
    13H2,2-3H3/b6-5+;
    YDWPQZUWZDRRSE-AATRIKPKSA-N    		 CN(CC=C)C\C=C\COc1cc2n(C)nc(c3ccc(Br)cc3
    )c2cc1F; Cn1c2cc(c(cc2c(n1)c3ccc(cc3)Br)
    F)OC\C=C\C[N@](C)CC=C; CN(CC=C)CC=CCOc1c
    c2n(C)nc(c3ccc(Br)cc3)c2cc1F; Brc3ccc(c2
    nn(c1cc(OC/C=C/CN(C\C=C)C)c(F)cc12)C)cc3
    ; Cn1c2cc(c(cc2c(n1)c3ccc(cc3)Br)F)OCC=C
    CN(C)CC=C    		 (2E)-N-ALLYL-4-{[3-(4-BROMOPHENYL)-5-FLUORO-1-METHYL-1H-INDAZOL-6-YL]OXY}-N-METHYL-2-BUTEN-1-AMINE
    35047 R05
    CHEMBL5093650    		 2 C19 H16 F2 N6 InChI=1S/C19H16F2N6/c1-10
    -26-18-17(12(8-24-18)11-5
    -6-23-16(22)7-11)19(27-10
    )25-9-13-14(20)3-2-4-15(1
    3)21/h2-8H,9H2,1H3,(H2,22
    ,23)(H2,24,25,26,27);
    KYOPCGIPHGGWMV-UHFFFAOYSA-N    		 Cc1nc2c(c(c[nH]2)c3ccnc(c3)N)c(n1)NCc4c(
    cccc4F)F; Cc1nc(NCc2c(F)cccc2F)c3c([nH]c
    c3c4ccnc(N)c4)n1    		 5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
    35048 R07
    CHEMBL4103104    		 4 C24 H20 F3 N3 O3 S InChI=1S/C24H20F3N3O3S/c1
    -14(24(25,26)27)28-13-30(
    29-11-10-18(31)22(32)21(2
    9)23(28)33)20-16-7-3-2-6-
    15(16)12-34-19-9-5-4-8-17
    (19)20/h2-11,14,20,32H,12
    -13H2,1H3/t14-,20+/m1/s1;
    XEOTUHPFOHTFEX-VLIAUNLRSA-N    		 C[C@@H](N1CN([C@H]2c3ccccc3CSc4ccccc24)N
    5C=CC(=O)C(=C5C1=O)O)C(F)(F)F; C1(=O)C=C
    N5C(=C1O)C(=O)N(CN5C3c2ccccc2SCc4c3cccc4
    )C(C(F)(F)F)C; CC(C(F)(F)F)N1CN(N2C=CC(=
    O)C(=C2C1=O)O)C3c4ccccc4CSc5c3cccc5; C[C
    H](N1CN([CH]2c3ccccc3CSc4ccccc24)N5C=CC(
    =O)C(=C5C1=O)O)C(F)(F)F; C[C@H](C(F)(F)F
    )N1CN(N2C=CC(=O)C(=C2C1=O)O)[C@H]3c4cccc
    c4CSc5c3cccc5    		 1-[(11S)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;
    RO-7
    35049 R08 2 C24 H20 Cl N5 O2 InChI=1S/C24H20ClN5O2/c1-
    29-22(8-9-27-29)24(32)30-
    13-16-6-7-17(25)10-19(16)
    20(14-30)23(31)28-21-12-2
    6-11-15-4-2-3-5-18(15)21/
    h2-12,20H,13-14H2,1H3,(H,
    28,31)/t20-/m1/s1;
    LZTSPUJFXOCHAI-HXUWFJFHSA-N    		 Cn1c(ccn1)C(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4
    cncc5c4cccc5)Cl; Cn1c(ccn1)C(=O)N2Cc3ccc
    (cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl; C
    n1nccc1C(=O)N2C[CH](C(=O)Nc3cncc4ccccc34
    )c5cc(Cl)ccc5C2; O=C(N1Cc2ccc(Cl)cc2C(C1
    )C(=O)Nc1cncc2ccccc21)c1ccnn1C; Cn1nccc1
    C(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc
    (Cl)ccc5C2    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-(1-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35050 R09
    CHEMBL237571
    ZINC000028823774    		 4 C28 H25 N3 O3 S InChI=1S/C28H25N3O3S/c1-1
    8-15-24(35(4,32)33)9-10-2
    5(18)28-30-26(19-11-13-29
    -14-12-19)27(31(28)2)22-6
    -5-21-17-23(34-3)8-7-20(2
    1)16-22/h5-17H,1-4H3;
    ZDSNJSQTPLXCSG-UHFFFAOYSA-N    		 COc1ccc2cc(ccc2c1)c3n(C)c(nc3c4ccncc4)c5
    ccc(cc5C)[S](C)(=O)=O; Cc1cc(ccc1c2nc(c(
    n2C)c3ccc4cc(ccc4c3)OC)c5ccncc5)S(=O)(=O
    )C; O=S(=O)(c5cc(c(c3nc(c(c2cc1ccc(OC)cc
    1cc2)n3C)c4ccncc4)cc5)C)C    		 4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl}pyridine
    35051 R0A 1 C19 H19 F N4 O3 InChI=1S/C19H19FN4O3/c20-
    11-2-3-13-14(6-11)23-17-1
    6(13)18(22-10-21-17)24-8-
    12(7-15(25)26)27-19(9-24)
    4-1-5-19/h2-3,6,10,12H,1,
    4-5,7-9H2,(H,25,26)(H,21,
    22,23)/t12-/m0/s1;
    HVBAXYAKMOCXCC-LBPRGKRZSA-N    		 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC(OC5(C4)C
    CC5)CC(=O)O; OC(=O)C[CH]1CN(CC2(CCC2)O1)
    c3ncnc4[nH]c5cc(F)ccc5c34; Fc1ccc2c3c([N
    H]c2c1)ncnc3N1CC2(CCC2)OC(C1)CC(=O)O; c1
    cc2c(cc1F)[nH]c3c2c(ncn3)N4C[C@@H](OC5(C
    4)CCC5)CC(=O)O; OC(=O)C[C@H]1CN(CC2(CCC2
    )O1)c3ncnc4[nH]c5cc(F)ccc5c34    		 [(6S)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid
    35052 R0B 1 C12 H19 N O5 S InChI=1S/C12H19NO5S/c1-3-
    4-5-7-9(12(17)18)13-10(19
    -7)8(6(2)14)11(15)16/h6,8
    ,10,13-14H,3-5H2,1-2H3,(H
    ,15,16)(H,17,18)/t6-,8-,1
    0-/m1/s1;
    XZQPLQFTHPIJQP-GTNGPMTGSA-N    		 CCCCC1=C(NC(S1)C(C(C)O)C(=O)O)C(=O)O; CC
    CCC1=C(N[C@H](S1)[C@@H]([C@@H](C)O)C(O)=
    O)C(O)=O; CCCCC1=C(N[C@H](S1)[C@@H]([C@@
    H](C)O)C(=O)O)C(=O)O; CCCCC1=C(N[CH](S1)
    [CH]([CH](C)O)C(O)=O)C(O)=O    		 (2~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-butyl-2,3-dihydro-1,3-thiazole-4-carboxylic acid;
    hydrolyzed faropenem (ring-open form)
    35053 R0C
    CHEMBL4437106    		 1 C19 H21 N7 O2 S InChI=1S/C19H21N7O2S/c1-2
    8-16(13-6-3-2-4-7-13)17(2
    7)22-19-25-24-18(29-19)21
    -14-9-11-26(12-14)15-8-5-
    10-20-23-15/h2-8,10,14,16
    H,9,11-12H2,1H3,(H,21,24)
    (H,22,25,27)/t14-,16+/m1/
    s1;
    KLQLQDLJJUAEGT-ZBFHGGJFSA-N    		 CO[C@@H](c1ccccc1)C(=O)Nc2nnc(s2)N[C@@H]
    3CCN(C3)c4cccnn4; COC(c1ccccc1)C(=O)Nc2n
    nc(s2)NC3CCN(C3)c4cccnn4; CO[CH](C(=O)Nc
    1sc(N[CH]2CCN(C2)c3cccnn3)nn1)c4ccccc4;
    CO[C@H](C(=O)Nc1sc(N[C@@H]2CCN(C2)c3cccn
    n3)nn1)c4ccccc4    		 (2~{S})-2-methoxy-2-phenyl-~{N}-[5-[[(3~{R})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide
    35054 R0D 4 C21 H19 Cl N2 O3 InChI=1S/C21H19ClN2O3/c22
    -14-5-6-16-15(11-14)21(13
    -23-16)7-9-24(10-8-21)20(
    25)19-12-26-17-3-1-2-4-18
    (17)27-19/h1-6,11,13,19H,
    7-10,12H2/t19-/m1/s1;
    FORRKPPZDDUANL-LJQANCHMSA-N    		 c1ccc2c(c1)OC[C@@H](O2)C(=O)N3CCC4(CC3)C
    =Nc5c4cc(cc5)Cl; Clc1ccc2N=CC3(CCN(CC3)C
    (=O)[CH]4COc5ccccc5O4)c2c1; Clc1ccc2N=CC
    3(CCN(CC3)C(=O)[C@H]4COc5ccccc5O4)c2c1;
    c1ccc2c(c1)OCC(O2)C(=O)N3CCC4(CC3)C=Nc5c
    4cc(cc5)Cl; C3CC2(c1cc(Cl)ccc1N=C2)CCN3C
    (C5COc4ccccc4O5)=O    		 (5-chloro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methanone
    35055 R0E 0 C14 H22 N2 O3 InChI=1S/C14H22N2O3/c1-9(
    2)7-11-4-3-10-5-6-15-13(1
    0)14(19)16(11)8-12(17)18/
    h3-4,9-11,13,15H,5-8H2,1-
    2H3,(H,17,18)/t10-,11-,13
    -/m0/s1;
    NOUQCZCUPJZTJH-GVXVVHGQSA-N    		 CC(C)CC1C=CC2CCNC2C(=O)N1CC(=O)O; CC(C)C
    [CH]1C=C[CH]2CCN[CH]2C(=O)N1CC(O)=O; CC(
    C)C[C@@H]1C=C[C@H]2CCN[C@@H]2C(=O)N1CC(O
    )=O; CC(C)C[C@@H]1C=C[C@H]2CCN[C@@H]2C(=
    O)N1CC(=O)O    		 ProM-17;
    2-[(3~{a}~{R},6~{R},8~{a}~{S})-6-(2-methylpropyl)-8-oxidanylidene-1,2,3,3~{a},6,8~{a}-hexahydropyrrolo[2,3-c]azepin-7-yl]ethanoic acid
    35056 R0F 2 C22 H21 Cl N4 O2 InChI=1S/C22H21ClN4O2/c1-
    24-21(28)13-27-11-15-6-7-
    16(23)8-18(15)19(12-27)22
    (29)26-20-10-25-9-14-4-2-
    3-5-17(14)20/h2-10,19H,11
    -13H2,1H3,(H,24,28)(H,26,
    29)/t19-/m1/s1;
    BNHZFFZRNBJNJB-LJQANCHMSA-N    		 CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c
    4cc(Cl)ccc4C1; CNC(=O)CN1Cc2ccc(cc2C(C1)
    C(=O)Nc3cncc4c3cccc4)Cl; CNC(=O)CN1C[CH]
    (C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1; CN
    C(=O)CN1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc
    4c3cccc4)Cl; CNC(=O)CN1Cc2ccc(Cl)cc2C(C1
    )C(=O)Nc1cncc2ccccc21    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35057 R0G 4 C21 H23 N3 O InChI=1S/C21H23N3O/c22-13
    -15-7-9-18(10-8-15)25-21-
    19-6-2-1-4-16(19)12-20(21
    )24-11-3-5-17(23)14-24/h1
    -2,4,6-10,17,20-21H,3,5,1
    1-12,14,23H2/t17-,20-,21-
    /m1/s1;
    IVKKIBLLVHIRDV-DUXKGJEZSA-N    		 c21c(cccc1)C(C(C2)N3CCCC(C3)N)Oc4ccc(cc4
    )C#N; c1ccc2c(c1)CC(C2Oc3ccc(cc3)C#N)N4C
    CCC(C4)N; c1ccc2c(c1)C[C@H]([C@@H]2Oc3cc
    c(cc3)C#N)N4CCC[C@H](C4)N; N[CH]1CCCN(C1
    )[CH]2Cc3ccccc3[CH]2Oc4ccc(cc4)C#N; N[C@
    @H]1CCCN(C1)[C@@H]2Cc3ccccc3[C@H]2Oc4ccc
    (cc4)C#N    		 4-({(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl}oxy)benzonitrile
    35058 R0H 1 C17 H17 F N4 O3 InChI=1S/C17H17FN4O3/c1-2
    5-16(24)17(8-23)4-5-22(7-
    17)15-13-11-3-2-10(18)6-1
    2(11)21-14(13)19-9-20-15/
    h2-3,6,9,23H,4-5,7-8H2,1H
    3,(H,19,20,21)/t17-/m1/s1;
    OVLJZTWXOSQLFV-QGZVFWFLSA-N    		 COC(=O)[C@]1(CO)CCN(C1)c2ncnc3[nH]c4cc(F
    )ccc4c23; COC(=O)[C@@]1(CCN(C1)c2c3c4ccc
    (cc4[nH]c3ncn2)F)CO; O=C(OC)C1(CCN(C1)c1
    ncnc2[NH]c3cc(F)ccc3c12)CO; COC(=O)[C]1(
    CO)CCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23; COC
    (=O)C1(CCN(C1)c2c3c4ccc(cc4[nH]c3ncn2)F)
    CO    		 methyl (3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate
    35059 R0I 2 C24 H26 N7 Pt InChI=1S/C14H12N2.C7H9N5.
    C2H2.CH3.Pt/c1-9-3-5-11-7
    -8-12-6-4-10(2)16-14(12)1
    3(11)15-9;1-11-4-7(12(2)5
    -11)6-3-8-10-9-6;1-2;;/h3
    -8H,1-2H3;3-4H,1-2H3,(H,8
    ,9,10);1-2H;1H3;/q-2;+1;;
    ;+4;
    DGCRSFURYLTMIA-UHFFFAOYSA-N    		 Cn1c(c[n+](C)c1[Pt++]2(C)N3C(=CC=C4C=CC5
    =CC=C(C)N2C5=C34)C)c6[nH]nnc6.C=C; CC1=C
    C=C2C=CC3=CC=C(N4C3=C2N1[Pt+2]45(C=C5)(C
    )c6n(c(c[n+]6C)c7cnn[nH]7)C)C    		 1-[1,3-dimethyl-4-(1~{H}-1,2,3-triazol-5-yl)imidazol-1-ium-2-yl]-1,2',11'-trimethyl-spiro[1$l^{6}-platinacycloprop-2-ene-1,15'-1,12-diaza-15$l^{6}-platinatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-2,4,6,8,10,13-hexaene]
    35060 R0J
    CHEMBL4641189    		 1 C20 H18 Cl F3 N6 O InChI=1S/C20H18ClF3N6O/c2
    1-16-5-4-14-18(26-16)27-1
    7(28(14)9-1-7-20(22,23)24
    )11-29-15-10-25-8-6-13(15
    )30(19(29)31)12-2-3-12/h4
    -6,8,10,12H,1-3,7,9,11H2;
    LFTDMBPFJHQLEH-UHFFFAOYSA-N    		 FC(F)(F)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24
    )nc5nc(Cl)ccc15; C(N3C(N(C1CC1)c2c3cncc2
    )=O)c5n(CCCC(F)(F)F)c4c(nc(Cl)cc4)n5; c1
    cc(nc2c1n(c(n2)CN3c4cnccc4N(C3=O)C5CC5)C
    CCC(F)(F)F)Cl    		 3-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl}-1-cyclopropyl-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one
    35061 R0K 0 C11 H18 N2 O7 InChI=1S/C11H18N2O7/c12-6
    (10(17)18)4-5-8(14)13-7(1
    1(19)20)2-1-3-9(15)16/h6-
    7H,1-5,12H2,(H,13,14)(H,1
    5,16)(H,17,18)(H,19,20)/t
    6-,7-/m0/s1;
    BNHWWOOHGADOAL-BQBZGAKWSA-N    		 N[CH](CCC(=O)N[CH](CCCC(O)=O)C(O)=O)C(O)
    =O; N[C@@H](CCC(=O)N[C@@H](CCCC(O)=O)C(O
    )=O)C(O)=O; C(CC(C(=O)O)NC(=O)CCC(C(=O)O
    )N)CC(=O)O; C(C[C@@H](C(=O)O)NC(=O)CC[C@
    @H](C(=O)O)N)CC(=O)O    		 (2~{S})-2-[[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanedioic acid
    35062 R0L 2 C15 H13 F N4 O3 InChI=1S/C15H13FN4O3/c16-
    8-1-2-9-10(5-8)19-13-12(9
    )14(18-7-17-13)20-3-4-23-
    11(6-20)15(21)22/h1-2,5,7
    ,11H,3-4,6H2,(H,21,22)(H,
    17,18,19)/t11-/m1/s1;
    LNMHSQWGJNVQMD-LLVKDONJSA-N    		 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCO[C@H](C4
    )C(=O)O; O=C(O)C1CN(CCO1)c1ncnc2[NH]c3cc
    (F)ccc3c12; OC(=O)[C@H]1CN(CCO1)c2ncnc3[
    nH]c4cc(F)ccc4c23; c1cc2c(cc1F)[nH]c3c2c
    (ncn3)N4CCOC(C4)C(=O)O; OC(=O)[CH]1CN(CC
    O1)c2ncnc3[nH]c4cc(F)ccc4c23    		 (2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholine-2-carboxylic acid
    35063 R0M
    ZINC000002018107    		 0 C7 H10 O2 InChI=1S/C7H10O2/c1-2-3-4
    -5-6-7(8)9/h3-6H,2H2,1H3,
    (H,8,9)/b4-3+,6-5+;
    GYTGOLDQGRPDNF-VNKDHWASSA-N    		 CCC=CC=CC(=O)O; CC/C=C/C=C/C(O)=O; CC/C=
    C/C=C/C(=O)O; CCC=CC=CC(O)=O; [C@H](\C=C
    \CC)=[C@H]C(=O)O    		 (2E,4E)-hepta-2,4-dienoic acid
    35064 R0N
    CHEMBL4282338
    DB12974
    ZINC000095616570    		 1 C18 H21 F3 N4 O3 S InChI=1S/C18H21F3N4O3S/c1
    -10(26)11(2)28-16-15(18(1
    9,20)21)9-23-17(25-16)24-
    12-3-5-13(6-4-12)29(22,27
    )14-7-8-14/h3-6,9-11,14,2
    2,26H,7-8H2,1-2H3,(H,23,2
    4,25)/t10-,11-,29+/m1/s1;
    UELYDGOOJPRWGF-SRQXXRKNSA-N    		 c3(c(nc(Nc2ccc(S(C1CC1)(N)O)cc2)nc3)OC(C
    (O)C)C)C(F)(F)F; CC(C(C)Oc1c(cnc(n1)Nc2c
    cc(cc2)S(=N)(=O)C3CC3)C(F)(F)F)O; C[CH](
    O)[CH](C)Oc1nc(Nc2ccc(cc2)[S](=N)(=O)C3C
    C3)ncc1C(F)(F)F; C[C@H]([C@@H](C)Oc1c(cn
    c(n1)Nc2ccc(cc2)S(=N)(=O)C3CC3)C(F)(F)F)
    O; C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(cc2)[
    S@](=N)(=O)C3CC3)ncc1C(F)(F)F    		 Roniciclib;
    BAY 1000394
    35065 R0O 1 C32 H32 F3 N9 O InChI=1S/C32H32F3N9O/c1-2
    0-6-7-21(15-27(20)39-29-2
    5-18-37-43(3)30(25)41-28(
    40-29)22-5-4-10-36-17-22)
    31(45)38-24-9-8-23(26(16-
    24)32(33,34)35)19-44-13-1
    1-42(2)12-14-44/h4-10,15-
    18H,11-14,19H2,1-3H3,(H,3
    8,45)(H,39,40,41);
    ILZAZQWZEHBYCH-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(
    =O)Nc5ccc(c(c5)C(F)(F)F)CN6CCN(CC6)C; CN
    1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Nc4nc(nc
    5n(C)ncc45)c6cccnc6)c3)cc2C(F)(F)F    		 4-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
    35066 R0P
    CHEMBL4639912    		 1 C21 H23 N5 O3 S InChI=1S/C21H23N5O3S/c1-3
    0(28,29)10-2-9-24-17(11-1
    5-12-22-7-5-18(15)24)14-2
    5-20-13-23-8-6-19(20)26(2
    1(25)27)16-3-4-16/h5-8,11
    -13,16H,2-4,9-10,14H2,1H3;
    HPUMCVZMWTYLTM-UHFFFAOYSA-N    		 C[S](=O)(=O)CCCn1c(CN2C(=O)N(C3CC3)c4ccn
    cc24)cc5cnccc15; CS(=O)(=O)CCCn1c2ccncc2
    cc1CN3c4cnccc4N(C3=O)C5CC5; C(N3C(N(C1CC
    1)c2c3cncc2)=O)c5cc4cnccc4n5CCCS(C)(=O)=
    O    		 1-cyclopropyl-3-({1-[3-(methylsulfonyl)propyl]-1H-pyrrolo[3,2-c]pyridin-2-yl}methyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one
    35067 R0Q 1 C22 H20 Cl N3 O4 InChI=1S/C22H20ClN3O4/c1-
    29-21(28)25-13-22(8-9-30-
    19-7-6-15(23)10-17(19)22)
    20(27)26-18-12-24-11-14-4
    -2-3-5-16(14)18/h2-7,10-1
    2H,8-9,13H2,1H3,(H,25,28)
    (H,26,27)/t22-/m0/s1;
    XCYDEVNRWFWHLA-QFIPXVFZSA-N    		 COC(=O)NCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cnc
    c4c3cccc4; COC(=O)NC[C]1(CCOc2ccc(Cl)cc1
    2)C(=O)Nc3cncc4ccccc34; COC(=O)NC[C@]1(C
    COc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4; CO
    C(=O)NC[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cn
    cc4ccccc34; O=C(OC)NCC1(CCOc2ccc(Cl)cc21
    )C(=O)Nc1cncc2ccccc21    		 methyl ({(4R)-6-chloro-4-[(isoquinolin-4-yl)carbamoyl]-3,4-dihydro-2H-1-benzopyran-4-yl}methyl)carbamate
    35068 R0R 1 C17 H14 F2 N4 O3 InChI=1S/C17H14F2N4O3/c18
    -9-1-2-10-11(3-9)22-13-12
    (10)14(21-8-20-13)23-4-16
    (6-26-7-16)17(19,5-23)15(
    24)25/h1-3,8H,4-7H2,(H,24
    ,25)(H,20,21,22)/t17-/m1/
    s1;
    SKYVYAVECIKOMJ-QGZVFWFLSA-N    		 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC5(COC5)C(
    C4)(C(=O)O)F; OC(=O)[C]1(F)CN(CC12COC2)c
    3ncnc4[nH]c5cc(F)ccc5c34; OC(=O)[C@]1(F)
    CN(CC12COC2)c3ncnc4[nH]c5cc(F)ccc5c34; O
    =C(O)C1(F)CN(CC21COC2)c1ncnc2[NH]c3cc(F)
    ccc3c12; c1cc2c(cc1F)[nH]c3c2c(ncn3)N4C[
    C@](C5(C4)COC5)(C(=O)O)F    		 (8R)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-2-oxa-6-azaspiro[3.4]octane-8-carboxylic acid
    35069 R0S
    CHEMBL4645289    		 1 C27 H24 Cl N5 O3 InChI=1S/C27H24ClN5O3/c1-
    35-25-8-6-20(15-26(25)36-
    2)33-23-9-11-30-16-24(23)
    32(27(33)34)17-21-14-18-1
    3-19(28)5-7-22(18)31(21)1
    2-4-3-10-29/h5-9,11,13-16
    H,3-4,12,17H2,1-2H3;
    BVLCQPKSGBJPGE-UHFFFAOYSA-N    		 COc5c(ccc(N4C(N(Cc2cc1c(ccc(Cl)c1)n2CCCC
    #N)c3cnccc34)=O)c5)OC; COc1ccc(cc1OC)N2C
    (=O)N(Cc3cc4cc(Cl)ccc4n3CCCC#N)c5cnccc25
    ; COc1ccc(cc1OC)N2c3ccncc3N(C2=O)Cc4cc5c
    c(ccc5n4CCCC#N)Cl    		 4-(5-chloro-2-{[1-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydro-3H-imidazo[4,5-c]pyridin-3-yl]methyl}-1H-indol-1-yl)butanenitrile
    35070 R0T 1 C30 H24 F3 N9 O InChI=1S/C30H24F3N9O/c1-1
    7-6-7-19(29(43)37-22-10-2
    1(30(31,32)33)11-23(12-22
    )42-15-18(2)35-16-42)9-25
    (17)38-27-24-14-36-41(3)2
    8(24)40-26(39-27)20-5-4-8
    -34-13-20/h4-16H,1-3H3,(H
    ,37,43)(H,38,39,40);
    PURQMMYVBMISCI-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(
    =O)Nc5cc(cc(c5)n6cc(nc6)C)C(F)(F)F; Cn1n
    cc2c(Nc3cc(ccc3C)C(=O)Nc4cc(cc(c4)C(F)(F
    )F)n5cnc(C)c5)nc(nc12)c6cccnc6    		 4-methyl-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
    35071 R0U
    CHEMBL242740
    ZINC000000899915    		 1 C16 H12 O6 InChI=1S/C16H12O6/c1-21-1
    6-11(18)6-12-13(15(16)20)
    14(19)10(7-22-12)8-2-4-9(
    17)5-3-8/h2-7,17-18,20H,1
    H3;
    OBBCRPUNCUPUOS-UHFFFAOYSA-N    		 COc1c(O)cc2OC=C(C(=O)c2c1O)c3ccc(O)cc3;
    COc1c(cc2c(c1O)C(=O)C(=CO2)c3ccc(cc3)O)O    		 3-(4-hydroxyphenyl)-6-methoxy-5,7-bis(oxidanyl)chromen-4-one;
    tectorigenin
    35072 R0W 1 C17 H14 F2 N4 O3 InChI=1S/C17H14F2N4O3/c18
    -9-1-2-10-11(3-9)22-13-12
    (10)14(21-8-20-13)23-4-16
    (6-26-7-16)17(19,5-23)15(
    24)25/h1-3,8H,4-7H2,(H,24
    ,25)(H,20,21,22)/t17-/m0/
    s1;
    SKYVYAVECIKOMJ-KRWDZBQOSA-N    		 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC5(COC5)C(
    C4)(C(=O)O)F; OC(=O)[C]1(F)CN(CC12COC2)c
    3ncnc4[nH]c5cc(F)ccc5c34; c1cc2c(cc1F)[n
    H]c3c2c(ncn3)N4C[C@@](C5(C4)COC5)(C(=O)O
    )F; O=C(O)C1(F)CN(CC21COC2)c1ncnc2[NH]c3
    cc(F)ccc3c12; OC(=O)[C@@]1(F)CN(CC12COC2
    )c3ncnc4[nH]c5cc(F)ccc5c34    		 (8S)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-2-oxa-6-azaspiro[3.4]octane-8-carboxylic acid
    35073 R0X 1 C27 H25 N7 O3 InChI=1S/C27H25N7O3/c1-16
    -7-8-17(27(35)30-19-11-20
    (36-3)13-21(12-19)37-4)10
    -23(16)31-25-22-15-29-34(
    2)26(22)33-24(32-25)18-6-
    5-9-28-14-18/h5-15H,1-4H3
    ,(H,30,35)(H,31,32,33);
    QUSRKKAMVTXFME-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(
    =O)Nc5cc(cc(c5)OC)OC; COc1cc(NC(=O)c2ccc
    (C)c(Nc3nc(nc4n(C)ncc34)c5cccnc5)c2)cc(O
    C)c1    		 ~{N}-(3,5-dimethoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
    35074 R0Y 1 C29 H32 N6 O5 InChI=1S/C29H32N6O5/c1-37
    -22-12-19-15-33-35(26(17-
    5-6-17)21(19)13-23(22)38-
    2)25(36)8-7-18-9-16(11-24
    (39-3)27(18)40-4)10-20-14
    -32-29(31)34-28(20)30/h7-
    9,11-15,17,26H,5-6,10H2,1
    -4H3,(H4,30,31,32,34)/b8-
    7+/t26-/m0/s1;
    WEOHMFQXNAIIAE-GJTXFRBNSA-N    		 COc1cc(cc(c1OC)C=CC(=O)N2C(c3cc(c(cc3C=N
    2)OC)OC)C4CC4)Cc5cnc(nc5N)N; COc1cc2C=NN
    ([C@@H](C3CC3)c2cc1OC)C(=O)\C=C\c4cc(Cc5
    cnc(N)nc5N)cc(OC)c4OC; c1(nc(N)ncc1Cc2cc
    (c(c(c2)OC)OC)[C@H]=CC(=O)N3C(c4c(C=N3)c
    c(c(c4)OC)OC)C5CC5)N; COc1cc2C=NN([CH](C
    3CC3)c2cc1OC)C(=O)C=Cc4cc(Cc5cnc(N)nc5N)
    cc(OC)c4OC; COc1cc(cc(c1OC)/C=C/C(=O)N2[
    C@H](c3cc(c(cc3C=N2)OC)OC)C4CC4)Cc5cnc(n
    c5N)N    		 (2E)-1-[(1S)-1-cyclopropyl-6,7-dimethoxy-3,4-dihydrophthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one
    35075 R0Z
    CHEMBL396298
    DB04881
    ZINC000003915436    		 8 C34 H33 N3 O5 InChI=1S/C34H33N3O5/c1-40
    -28-9-5-7-26-32(28)36-31-
    25(33(26)38)6-4-8-27(31)3
    4(39)35-24-12-10-21(11-13
    -24)14-16-37-17-15-22-18-
    29(41-2)30(42-3)19-23(22)
    20-37/h4-13,18-19H,14-17,
    20H2,1-3H3,(H,35,39)(H,36
    ,38);
    OSFCMRGOZNQUSW-UHFFFAOYSA-N    		 COc1cccc2c1Nc3c(cccc3C(=O)Nc4ccc(cc4)CCN
    5CCc6cc(c(cc6C5)OC)OC)C2=O; COc1cccc2C(=
    O)c3cccc(C(=O)Nc4ccc(CCN5CCc6cc(OC)c(OC)
    cc6C5)cc4)c3Nc12    		 elacridar;
    ~{N}-[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxidanylidene-10~{H}-acridine-4-carboxamide
    35076 R10
    ZINC000012502993    		 9 C5 H11 O9 P InChI=1S/C5H11O9P/c6-2(1-
    14-15(11,12)13)3(7)4(8)5(
    9)10/h2-4,6-8H,1H2,(H,9,1
    0)(H2,11,12,13)/t2-,3-,4-
    /m1/s1;
    HNECGPFIYSOYHF-BXXZVTAOSA-N    		 O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)C
    (O)=O; O=P(O)(O)OCC(O)C(O)C(O)C(=O)O; O[
    CH](CO[P](O)(O)=O)[CH](O)[CH](O)C(O)=O;
    C([C@H]([C@H]([C@H](C(=O)O)O)O)O)OP(=O)(
    O)O; C(C(C(C(C(=O)O)O)O)O)OP(=O)(O)O    		 5-O-phosphono-D-ribonic acid
    35077 R11
    DB02354
    ZINC000000591050    		 3 C25 H25 N7 InChI=1S/C25H25N7/c1-16-2
    9-20-5-3-4-6-23(20)32(16)
    15-17-7-12-22-21(13-17)30
    -24(31(22)2)14-28-19-10-8
    -18(9-11-19)25(26)27/h3-1
    3,28H,14-15H2,1-2H3,(H3,2
    6,27);
    IRKPNOLLMNHSOU-UHFFFAOYSA-N    		 Cn1c(CNc2ccc(cc2)C(N)=N)nc3cc(Cn4c(C)nc5
    ccccc45)ccc13; [H]/N=C(/c1ccc(cc1)NCc2nc
    3cc(ccc3n2C)Cn4c(nc5c4cccc5)C)\N; [N@H]=
    C(N)c1ccc(cc1)NCc3nc2cc(ccc2n3C)Cn4c5ccc
    cc5nc4C; [H]N=C(c1ccc(cc1)NCc2nc3cc(ccc3
    n2C)Cn4c(nc5c4cccc5)C)N    		 4-{[1-METHYL-5-(2-METHYL-BENZOIMIDAZOL-1-YLMETHYL)-1H-BENZOIMIDAZOL-2-YLMETHYL]-AMINO}-BENZAMIDINE
    35078 R12
    DB08455    		 1 C20 H24 O3 InChI=1S/C20H24O3/c1-13(7
    -6-8-14(2)11-20(22)23)9-1
    0-18-15(3)12-19(21)17(5)1
    6(18)4/h6-12,21H,1-5H3,(H
    ,22,23)/b8-6+,10-9+,13-7+
    ,14-11+;
    CAAFTBWHFUPDGX-OFCLTBKTSA-N    		 Cc1cc(c(c(c1/C=C/C(=C/C=C/C(=C/C(=O)O)/C
    )/C)C)C)O; CC(=C/C=C/C(C)=C/C(O)=O)\C=C\
    c1c(C)cc(O)c(C)c1C; O=C(O)\C=C(\C=C\C=C(
    \C=C\c1c(cc(O)c(c1C)C)C)C)C; Cc1cc(c(c(c
    1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)O; CC(=CC=
    CC(C)=CC(O)=O)C=Cc1c(C)cc(O)c(C)c1C    		 (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
    35079 R13
    CHEMBL160376
    ZINC000027719619    		 1 C23 H30 O2 InChI=1S/C23H30O2/c1-16(1
    4-21(24)25)8-7-9-17(2)18-
    10-11-19-20(15-18)23(5,6)
    13-12-22(19,3)4/h7-11,14-
    15H,12-13H2,1-6H3,(H,24,2
    5)/b8-7+,16-14+,17-9+;
    HGGVUZHIUHCATB-OOUGZNGESA-N    		 O=C(O)\C=C(\C=C\C=C(\c1ccc2c(c1)C(CCC2(C
    )C)(C)C)C)C; CC(C=CC=C(C)c1ccc2c(c1)C(C)
    (C)CCC2(C)C)=CC(O)=O; CC(/C=C/C=C(C)/c1c
    cc2c(c1)C(C)(C)CCC2(C)C)=C\C(O)=O; CC(=C
    C(=O)O)C=CC=C(C)c1ccc2c(c1)C(CCC2(C)C)(C
    )C; C\C(=C/C(=O)O)\C=C\C=C(/C)\c1ccc2c(c
    1)C(CCC2(C)C)(C)C    		 3-METHYL-7-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL) -OCTA-2,4,6-TRIENOIC ACID
    35080 R14
    ZINC000098209341    		 0 C43 H47 N11 O2 InChI=1S/C43H47N11O2/c1-5
    -51(6-2)21-19-42(55)44-34
    -13-9-11-30(24-34)40-28-5
    3(49-47-40)36-17-15-32-23
    -33-16-18-37(27-39(33)46-
    38(32)26-36)54-29-41(48-5
    0-54)31-12-10-14-35(25-31
    )45-43(56)20-22-52(7-3)8-
    4/h9-18,23-29H,5-8,19-22H
    2,1-4H3,(H,44,55)(H,45,56
    );
    HZKPUBMHIBOFRM-UHFFFAOYSA-N    		 O=C(Nc1cccc(c1)c2nnn(c2)c7cc6nc3c(ccc(c3
    )n4nnc(c4)c5cccc(NC(=O)CCN(CC)CC)c5)cc6c
    c7)CCN(CC)CC; CCN(CC)CCC(=O)Nc1cccc(c1)c
    2cn(nn2)c3ccc4cc5ccc(cc5nc4c3)n6cc(nn6)c
    7cccc(c7)NC(=O)CCN(CC)CC; CCN(CC)CCC(=O)
    Nc1cccc(c1)c2cn(nn2)c3ccc4cc5ccc(cc5nc4c
    3)n6cc(nn6)c7cccc(NC(=O)CCN(CC)CC)c7    		 N,N'-[acridine-3,6-diylbis(1H-1,2,3-triazole-1,4-diylbenzene-3,1-diyl)]bis[3-(diethylamino)propanamide];
    triazole-acridine conjugate
    35081 R15
    CHEMBL457189
    ZINC000038558761    		 4 C21 H26 Cl2 N4 O6 S2 InChI=1S/C21H26Cl2N4O6S2/
    c22-16-8-6-10-18(14-16)34
    (30,31)26-20(28)24-12-4-2
    -1-3-5-13-25-21(29)27-35(
    32,33)19-11-7-9-17(23)15-
    19/h6-11,14-15H,1-5,12-13
    H2,(H2,24,26,28)(H2,25,27
    ,29);
    WYYQITAYQRQOJA-UHFFFAOYSA-N    		 O=S(=O)(c1cc(Cl)ccc1)NC(=O)NCCCCCCCNC(=O
    )NS(=O)(=O)c2cccc(Cl)c2; Clc1cccc(c1)[S]
    (=O)(=O)NC(=O)NCCCCCCCNC(=O)N[S](=O)(=O)
    c2cccc(Cl)c2; c1cc(cc(c1)Cl)S(=O)(=O)NC(
    =O)NCCCCCCCNC(=O)NS(=O)(=O)c2cccc(c2)Cl    		 N,N'-(heptane-1,7-diyldicarbamoyl)bis(3-chlorobenzenesulfonamide)
    35082 R16
    CHEMBL134994
    ZINC000038141452    		 0 C16 H34 InChI=1S/C16H34/c1-3-5-7-
    9-11-13-15-16-14-12-10-8-
    6-4-2/h3-16H2,1-2H3;
    DCAYPVUWAIABOU-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCC HEXADECANE
    35083 R17
    CHEMBL65553
    DB03771
    ZINC000002047553    		 3 C22 H22 Br N O2 InChI=1S/C22H22BrNO2/c1-3
    -12-24(2)13-4-5-14-25-19-
    10-11-20-21(16-26-22(20)1
    5-19)17-6-8-18(23)9-7-17/
    h3-11,15-16H,1,12-14H2,2H
    3/b5-4+;
    KCNKJCHARANTIP-SNAWJCMRSA-N    		 C[N@@](CC=C)C\C=C\COc1ccc2c(c1)occ2c3ccc
    (cc3)Br; Brc3ccc(c1c2ccc(OC/C=C/CN(C\C=C
    )C)cc2oc1)cc3; CN(CC=C)CC=CCOc1ccc2c(c1)
    occ2c3ccc(cc3)Br; CN(CC=C)C\C=C\COc1ccc2
    c(occ2c3ccc(Br)cc3)c1; CN(CC=C)CC=CCOc1c
    cc2c(occ2c3ccc(Br)cc3)c1    		 ALLYL-{4-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-BUT-2-ENYL}-METHYL-AMINE
    35084 R18
    CHEMBL166444
    DB02998
    ZINC000003814420    		 6 C19 H24 O2 InChI=1S/C19H24O2/c1-18-9
    -7-15-14-6-4-13(20)11-12(
    14)3-5-16(15)17(18)8-10-1
    9(18,2)21/h7,9,11,16-17,2
    1H,3-6,8,10H2,1-2H3/t16-,
    17+,18+,19+/m1/s1;
    CCCIJQPRIXGQOE-XWSJACJDSA-N    		 C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=
    C3C=C[C@]12C; O=C4C=C3C(=C2C=CC1(C(CCC1(
    O)C)C2CC3)C)CC4; C[C]1(O)CC[CH]2[CH]3CCC
    4=CC(=O)CCC4=C3C=C[C]12C; CC1(CCC2C1(C=C
    C3=C4CCC(=O)C=C4CCC23)C)O; C[C@@]1(CC[C@
    @H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23
    )C)O    		 (17BETA)-17-HYDROXY-17-METHYLESTRA-4,9,11-TRIEN-3-ONE;
    METHYLTRIENOLONE;
    17BETA-HYDROXY-17METHYL-19NORANDROSTA-4,9,11-TRIEN-3-ONE;
    R1881
    35085 R19
    CHEMBL445353
    DB02339
    ZINC000012501928    		 3 C24 H28 Br N O2 InChI=1S/C24H28BrNO2/c1-3
    -14-26(2)15-6-4-5-7-16-27
    -21-12-13-22-23(18-28-24(
    22)17-21)19-8-10-20(25)11
    -9-19/h3,8-13,17-18H,1,4-
    7,14-16H2,2H3;
    JYNZIOFUHBJABQ-UHFFFAOYSA-N    		 Brc3ccc(c1c2ccc(OCCCCCCN(C\C=C)C)cc2oc1)
    cc3; C[N@@](CCCCCCOc1ccc2c(c1)occ2c3ccc(
    cc3)Br)CC=C; CN(CCCCCCOc1ccc2c(occ2c3ccc
    (Br)cc3)c1)CC=C; CN(CCCCCCOc1ccc2c(c1)oc
    c2c3ccc(cc3)Br)CC=C    		 ALLYL-{6-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-HEXYL-}-METHYL-AMIN
    35086 R1A
    ZINC000058633036    		 0 C12 H21 N2 O3 S2 InChI=1S/C12H20N2O3S2/c1-
    11(2)5-8(12(3,4)14(11)17)
    6-18-19-7-9(13)10(15)16/h
    5,9H,6-7,13H2,1-4H3/p+1/t
    9-/m0/s1;
    VNNWVOADERIRQA-VIFPVBQESA-O    		 CC1(C)C=C(CSSC[CH](N)C(O)=O)C(C)(C)[N+]1
    =O; CC1(C=C(C([N+]1=O)(C)C)CSSCC(C(=O)O)
    N)C; CC1(C=C(C([N+]1=O)(C)C)CSSC[C@@H](C
    (=O)O)N)C; CC1(C)C=C(CSSC[C@H](N)C(O)=O)
    C(C)(C)[N+]1=O; O=C(O)C(N)CSSCC1=CC([N+]
    (=O)C1(C)C)(C)C    		 3-{[(2,2,5,5-TETRAMETHYL-1-OXO-2,5-DIHYDRO-1H-PYRROLIUM-3-YL)METHYL]DISULFANYL}-D-ALANINE;
    S-(THIOMETHYL-3-[2,2,5,5-TETRAMETHYL PYRROLINE-1-OXYL]) CYSTEINE
    35087 R1B
    ZINC000065748364    		 0 C11 H20 N O3 S2 InChI=1S/C11H21NO3S2/c1-8
    -9(7-16-17(6,14)15)11(4,5
    )12(13)10(8,2)3/h13H,7H2,
    1-6H3;
    MMNQHAFLTLSLNX-UHFFFAOYSA-N    		 CC1=C(C(N(C1(C)C)[O])(C)C)CSS(=O)(=O)C;
    CC1=C(CS[S](C)(=O)=O)C(C)(C)N([O])C1(C)C
    ; ON1C(C(=C(CSS(=O)(=O)C)C1(C)C)C)(C)C    		 S-[(1-oxyl-2,2,4,5,5-pentamethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate
    35088 R1C 0 C38 H26 N6 Rh InChI=1S/C18H10N2.2C10H8N
    2.Rh/c19-17-15-8-4-3-7-13
    (15)14-10-9-11-5-1-2-6-12
    (11)16(14)18(17)20;2*1-3-
    7-11-9(5-1)10-6-2-4-8-12-
    10;/h1-10H;2*1-8H;/q-2;;;
    +6;
    UKDZOHAQCIISRY-UHFFFAOYSA-N    		 c1ccc2c(c1)ccc3c4ccccc4C5=N[Rh]67(N=C5c2
    3)([n+]8ccccc8c9cccc[n+]69)[n+]%10ccccc%
    10c%11cccc[n+]7%11; N1=C8C(=N[Rh]173([n+
    ]4c(c2cccc[n+]23)cccc4)[n+]5ccccc5c6cccc
    [n+]67)c%10c%11c(ccc%10c9ccccc89)cccc%11
    ; c1ccc2c(c1)ccc-3c2C4=N[Rh]56(N=C4c7c3c
    ccc7)([n+]8ccccc8-c9[n+]5cccc9)[n+]1cccc
    c1-c1[n+]6cccc1    		 bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[chrysene-5,6-diiminato(2-)-kappa~2~N,N']rhodium(4+);
    DELTA-Rhodium(III)- bis-(2,2'-bipyridyl)-5,6-chrysenequinone diimine
    35089 R1D 2 C21 H18 F3 N3 O5 InChI=1S/C21H18F3N3O5/c1-
    32-15-10-11(6-7-14(15)28)
    8-9-25-19(30)16-17(29)20(
    31)27-18(26-16)12-4-2-3-5
    -13(12)21(22,23)24/h2-7,1
    0,28-29H,8-9H2,1H3,(H,25,
    30)(H,26,27,31);
    ZKWBUWGFQUVQAP-UHFFFAOYSA-N    		 COc1c(ccc(c1)CCNC(C=3N=C(c2ccccc2C(F)(F)
    F)NC(C=3O)=O)=O)O; COc1cc(ccc1O)CCNC(=O)
    C2=C(C(=O)NC(=N2)c3ccccc3C(F)(F)F)O; COc
    1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3C
    (F)(F)F)ccc1O    		 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide
    35090 R1E
    ZINC000238723630    		 1 C5 H8 F2 O2 InChI=1S/C5H8F2O2/c6-5(7)
    1-3(8)4(9)2-5/h3-4,8-9H,1
    -2H2/t3-,4-/m0/s1;
    RQJNPJXCMOLSSC-IMJSIDKUSA-N    		 C1C(C(CC1(F)F)O)O; C1[C@@H]([C@H](CC1(F)
    F)O)O; O[CH]1CC(F)(F)C[CH]1O; O[C@H]1CC(
    F)(F)C[C@@H]1O    		 trans-4,4-difluorocyclopentane-1,2-diol;
    (1~{S},2~{S})-4,4-bis(fluoranyl)cyclopentane-1,2-diol
    35091 R1F
    DB08456    		 1 C16 H22 N O3 S2 InChI=1S/C16H23NO3S2/c1-1
    5(2)13(11-21-22(5,19)20)1
    4(16(3,4)17(15)18)12-9-7-
    6-8-10-12/h6-10,18H,11H2,
    1-5H3;
    ZXJJZPNUOZSZBU-UHFFFAOYSA-N    		 CC1(C)N([O])C(C)(C)C(=C1CS[S](C)(=O)=O)c
    2ccccc2; CC1(C(=C(C(N1[O])(C)C)c2ccccc2)
    CSS(=O)(=O)C)C; ON1C(C(=C(CSS(=O)(=O)C)C
    1(C)C)c2ccccc2)(C)C    		 S-[(1-oxyl-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate
    35092 R1H
    CHEMBL348475
    DB06240
    ZINC000004214704    		 8 C38 H38 N4 O6 InChI=1S/C38H38N4O6/c1-45
    -33-18-25-14-16-42(23-28(
    25)19-34(33)46-2)15-13-24
    -9-11-29(12-10-24)40-38(4
    4)30-20-35(47-3)36(48-4)2
    1-32(30)41-37(43)27-17-26
    -7-5-6-8-31(26)39-22-27/h
    5-12,17-22H,13-16,23H2,1-
    4H3,(H,40,44)(H,41,43);
    LGGHDPFKSSRQNS-UHFFFAOYSA-N    		 COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc
    4NC(=O)c5cnc6ccccc6c5)cc3)Cc2cc1OC; COc1
    cc2c(cc1OC)CN(CC2)CCc3ccc(cc3)NC(=O)c4cc
    (c(cc4NC(=O)c5cc6ccccc6nc5)OC)OC    		 tariquidar;
    ~{N}-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxy-phenyl]quinoline-3-carboxamide
    35093 R1I 1 C22 H22 Cl N3 O2 InChI=1S/C22H22ClN3O2/c1-
    28-9-8-26-13-16-6-7-17(23
    )10-19(16)20(14-26)22(27)
    25-21-12-24-11-15-4-2-3-5
    -18(15)21/h2-7,10-12,20H,
    8-9,13-14H2,1H3,(H,25,27)
    /t20-/m1/s1;
    BDYIWAGQQMTVBW-HXUWFJFHSA-N    		 COCCN1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c
    3cccc4)Cl; COCCN1C[CH](C(=O)Nc2cncc3cccc
    c23)c4cc(Cl)ccc4C1; COCCN1C[C@@H](C(=O)N
    c2cncc3ccccc23)c4cc(Cl)ccc4C1; COCCN1Cc2
    ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl; Clc
    1ccc2CN(CC(c2c1)C(=O)Nc1cncc2ccccc21)CCO
    C    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35094 R1L
    CHEMBL3702854
    DB17709
    ZINC000207730864    		 3 C36 H40 F N9 O3 InChI=1S/C36H40FN9O3/c1-3
    6(2,45-15-13-43(14-16-45)
    26-21-48-22-26)18-24(19-3
    8)35(47)44-12-6-7-25(20-4
    4)46-34-31(33(39)40-23-41
    -34)32(42-46)29-11-10-28(
    17-30(29)37)49-27-8-4-3-5
    -9-27/h3-5,8-11,17-18,23,
    25-26H,6-7,12-16,20-22H2,
    1-2H3,(H2,39,40,41)/b24-1
    8+/t25-/m1/s1;
    LCFFREMLXLZNHE-GBOLQPHISA-N    		 CC(C)(\C=C(C#N)\C(=O)N1CCC[C@H](C1)n2nc(
    c3ccc(Oc4ccccc4)cc3F)c5c(N)ncnc25)N6CCN(
    CC6)C7COC7; c2(cc(Oc1ccccc1)ccc2c3c7c(n(
    n3)C4CCCN(C4)C(C(C#N)=[C@H]C(C)(C)N5CCN(
    CC5)C6COC6)=O)ncnc7N)F; CC(C)(C=C(C#N)C(
    =O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4F)Oc5cc
    ccc5)c(ncn3)N)N6CCN(CC6)C7COC7; CC(C)(/C
    =C(\C#N)/C(=O)N1CCC[C@H](C1)n2c3c(c(n2)c
    4ccc(cc4F)Oc5ccccc5)c(ncn3)N)N6CCN(CC6)C
    7COC7; CC(C)(C=C(C#N)C(=O)N1CCC[CH](C1)n
    2nc(c3ccc(Oc4ccccc4)cc3F)c5c(N)ncnc25)N6
    CCN(CC6)C7COC7    		 (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile;
    Rilzabrutinib
    35095 R1N 1 C19 H25 Cl N2 Rh InChI=1S/C10H15.C9H10N2.C
    lH.Rh/c1-6-7(2)9(4)10(5)8
    (6)3;1-10-7-11(2)9-6-4-3-
    5-8(9)10;;/h1-5H3;3-6H,1-
    2H3;1H;/q;;;+1/p-1;
    HHPXLCADKSVWJM-UHFFFAOYSA-M    		 CC12C3([Rh]145(C2(C4(C53C)C)C)(C6=[N](c7
    ccccc7N6C)C)Cl)C; CC1C(C)C(C)C(C)C1C.Cn2
    c([Rh]Cl)[n](C)c3ccccc23    		 2-(1-chloranyl-2,3,4,5,6-pentamethyl-1$l^{7}-rhodapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexan-1-yl)-1,3-dimethyl-benzimidazole
    35096 R1O 3 C14 H24 N3 O7 P InChI=1S/C14H24N3O7P/c1-9
    -13(18)11(10(6-16-9)8-24-
    25(21,22)23)7-17-12(14(19
    )20)4-2-3-5-15/h6,12,17-1
    8H,2-5,7-8,15H2,1H3,(H,19
    ,20)(H2,21,22,23)/t12-/m1
    /s1;
    GQMAOPRRHWJXFB-GFCCVEGCSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](CCCCN)C
    (=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CC
    CCN)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(CN[
    C@H](CCCCN)C(O)=O)c1O; Oc1c(CNC(CCCCN)C(
    =O)O)c(cnc1C)COP(=O)(O)O; Cc1ncc(CO[P](O
    )(O)=O)c(CN[CH](CCCCN)C(O)=O)c1O    		 N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-D-lysine
    35097 R1P
    CHEMBL603367
    DB03101
    ZINC000004228268    		 77 C5 H11 O8 P InChI=1S/C5H11O8P/c6-1-2-
    3(7)4(8)5(12-2)13-14(9,10
    )11/h2-8H,1H2,(H2,9,10,11
    )/t2-,3-,4-,5-/m1/s1;
    YXJDFQJKERBOBM-TXICZTDVSA-N    		 C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O
    )O)O)O; C(C1C(C(C(O1)OP(=O)(O)O)O)O)O; O
    C[C@H]1O[C@H](O[P](O)(O)=O)[C@H](O)[C@@H
    ]1O; OC[CH]1O[CH](O[P](O)(O)=O)[CH](O)[C
    H]1O; O=P(OC1OC(C(O)C1O)CO)(O)O    		 1-O-phosphono-alpha-D-ribofuranose;
    RIBOSE-1-PHOSPHATE;
    1-O-phosphono-alpha-D-ribose;
    1-O-phosphono-D-ribose;
    1-O-phosphono-ribose
    35098 R1Q
    CHEMBL499458
    DB00541
    ZINC000085537024    		 1 C46 H56 N4 O10 InChI=1S/C46H56N4O10/c1-7
    -42(55)22-28-23-45(40(53)
    58-5,36-30(14-18-48(24-28
    )25-42)29-12-9-10-13-33(2
    9)47-36)32-20-31-34(21-35
    (32)57-4)50(26-51)38-44(3
    1)16-19-49-17-11-15-43(8-
    2,37(44)49)39(60-27(3)52)
    46(38,56)41(54)59-6/h9-13
    ,15,20-21,26,28,37-39,47,
    55-56H,7-8,14,16-19,22-25
    H2,1-6H3/t28-,37-,38+,39+
    ,42-,43+,44+,45-,46-/m0/s
    1;
    OGWKCGZFUXNPDA-CFWMRBGOSA-N    		 CC[C@]1(O)C[C@@H]2C[N@](CCc3c([nH]c4cccc
    c34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O
    )[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=
    CCN9CC[C@]67[C@H]89)C(=O)OC)C1; CC[C@@]1
    (C[C@H]2C[C@@](c3c(c4ccccc4[nH]3)CCN(C2)
    C1)(c5cc6c(cc5OC)N([C@@H]7[C@]68CCN9[C@H
    ]8[C@@](C=CC9)([C@H]([C@@]7(C(=O)OC)O)OC
    (=O)C)CC)C=O)C(=O)OC)O; CC[C]1(O)C[CH]2C
    [N](CCc3c([nH]c4ccccc34)[C](C2)(C(=O)OC)
    c5cc6c(cc5OC)N(C=O)[CH]7[C](O)([CH](OC(C
    )=O)[C]8(CC)C=CCN9CC[C]67[CH]89)C(=O)OC)
    C1; CCC1(CC2CC(c3c(c4ccccc4[nH]3)CCN(C2)
    C1)(c5cc6c(cc5OC)N(C7C68CCN9C8C(C=CC9)(C
    (C7(C(=O)OC)O)OC(=O)C)CC)C=O)C(=O)OC)O    		 vincristine
    35099 R1R 4 C32 H49 F N7 O5 S2 InChI=1S/C32H49FN7O5S2/c1
    -22(2)29-20-45-32(42)39(2
    9)30-28(33)17-34-31(36-30
    )35-23(3)25-7-9-27(10-8-2
    5)38-13-11-26(12-14-38)37
    -47(43,44)16-15-46-21-24(
    19-41)18-40(4,5)6/h7-10,1
    7,19,22-24,26,29,37H,11-1
    6,18,20-21H2,1-6H3,(H,34,
    35,36)/q+1/t23-,24?,29+/m
    0/s1;
    LCIIBZXZTLMNNC-QFTSJRPJSA-N    		 CC(C)C1COC(=O)N1c2c(cnc(n2)NC(C)c3ccc(cc
    3)N4CCC(CC4)NS(=O)(=O)CCSCC(C[N+](C)(C)C
    )C=O)F; CC(C)[C@H]1COC(=O)N1c2nc(N[C@@H]
    (C)c3ccc(cc3)N4CCC(CC4)N[S](=O)(=O)CCSCC
    (C[N+](C)(C)C)C=O)ncc2F; CC(C)[CH]1COC(=
    O)N1c2nc(N[CH](C)c3ccc(cc3)N4CCC(CC4)N[S
    ](=O)(=O)CCSCC(C[N+](C)(C)C)C=O)ncc2F; C
    [C@@H](c1ccc(cc1)N2CCC(CC2)NS(=O)(=O)CCS
    CC(C[N+](C)(C)C)C=O)Nc3ncc(c(n3)N4[C@H](
    COC4=O)C(C)C)F    		 [2-[2-[[1-[4-[(1S)-1-[[5-fluoranyl-4-[(4S)-2-oxidanylidene-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperidin-4-yl]sulfamoyl]ethylsulfanylmethyl]-3-oxidanylidene-propyl]-trimethyl-azanium
    35100 R1S
    CHEMBL4592040
    ZINC000219975175    		 1 C15 H9 Cl N2 O2 S3 InChI=1S/C15H9ClN2O2S3/c1
    6-9-5-6-11-13(7-9)22-15(1
    7-11)18-23(19,20)14-8-21-
    12-4-2-1-3-10(12)14/h1-8H
    ,(H,17,18);
    VLGMTYRMKMVUHJ-UHFFFAOYSA-N    		 O=S(=O)(c1c2ccccc2sc1)Nc3nc4ccc(Cl)cc4s3
    ; c1ccc2c(c1)c(cs2)S(=O)(=O)Nc3nc4ccc(cc
    4s3)Cl; Clc1ccc2nc(N[S](=O)(=O)c3csc4ccc
    cc34)sc2c1    		 N-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-3-sulfonamide
    35101 R1T
    ZINC000016052593    		 16 C15 H23 N3 O8 P2 S InChI=1S/C15H23N3O8P2S/c1
    -8-12(6-11-7-17-10(3)18-1
    5(11)16)14(9(2)19)29-13(8
    )4-5-25-28(23,24)26-27(20
    ,21)22/h7,9,19H,4-6H2,1-3
    H3,(H,23,24)(H2,16,17,18)
    (H2,20,21,22)/t9-/m1/s1;
    ORVRYSKZCUVOLA-SECBINFHSA-N    		 Cc1c(sc(c1Cc2cnc(nc2N)C)C(C)O)CCOP(=O)(O
    )OP(=O)(O)O; Cc1c(sc(c1Cc2cnc(nc2N)C)[C@
    @H](C)O)CCO[P@](=O)(O)OP(=O)(O)O; O=P(O)
    (O)OP(=O)(O)OCCc1sc(c(c1C)Cc2cnc(nc2N)C)
    C(O)C; C[CH](O)c1sc(CCO[P](O)(=O)O[P](O)
    (O)=O)c(C)c1Cc2cnc(C)nc2N; C[C@@H](O)c1s
    c(CCO[P@@](O)(=O)O[P](O)(O)=O)c(C)c1Cc2c
    nc(C)nc2N    		 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1R)-1-HYDROXYETHYL]-3-METHYL-2-THIENYL}ETHYL TRIHYDROGEN DIPHOSPHATE;
    2-[(1R)-1-HYDROXYETHYL]-3-DEAZA-THDP
    35102 R1U 2 C15 H13 Cl N4 O InChI=1S/C15H13ClN4O/c1-2
    0-15-11(8-18-20)7-17-9-13
    (15)19-14(21)6-10-3-2-4-1
    2(16)5-10/h2-5,7-9H,6H2,1
    H3,(H,19,21);
    YMBXBLIFBSFTRM-UHFFFAOYSA-N    		 Cn1c2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1; Clc
    1cccc(c1)CC(=O)Nc1cncc2cnn(C)c12; Cn1ncc
    2cncc(NC(=O)Cc3cccc(Cl)c3)c12    		 2-(3-chlorophenyl)-N-(1-methyl-1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide
    35103 R1V 1 C15 H25 N O4 InChI=1S/C15H25NO4/c1-11(
    2)5-4-6-12(3)9-10-16-13(1
    5(19)20)7-8-14(17)18/h5,9
    ,13,16H,4,6-8,10H2,1-3H3,
    (H,17,18)(H,19,20)/b12-9+
    /t13-/m0/s1;
    WRAUYKHQSOIVEN-SRXBQZRASA-N    		 CC(C)=CCCC(C)=CCN[CH](CCC(O)=O)C(O)=O; C
    C(C)=CCC/C(C)=C/CN[C@@H](CCC(O)=O)C(O)=O
    ; CC(C)=[C@H]CCC(C)=[C@H]CNC(C(O)=O)CCC(
    =O)O; CC(=CCCC(=CCNC(CCC(=O)O)C(=O)O)C)C
    ; CC(=CCC/C(=C/CN[C@@H](CCC(=O)O)C(=O)O)
    /C)C    		 N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-L-glutamic acid
    35104 R1W 1 C28 H30 Cl N5 O InChI=1S/C28H30ClN5O/c1-4
    -24(35)31-23-17-20(6-5-18
    (23)2)25-26-22(29)11-12-3
    0-28(26)32-27(25)19-7-9-2
    1(10-8-19)34-15-13-33(3)1
    4-16-34/h5-12,17H,4,13-16
    H2,1-3H3,(H,30,32)(H,31,3
    5);
    NLGFTGWFBAHOPF-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(ccc1C)c2c([nH]c3nccc(Cl)c23
    )c4ccc(cc4)N5CCN(C)CC5; CCC(=O)Nc1cc(ccc
    1C)c2c3c(ccnc3[nH]c2c4ccc(cc4)N5CCN(CC5)
    C)Cl    		 ~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide
    35105 R1X
    ZINC000016051849    		 7 C5 H10 O4 InChI=1S/C5H10O4/c6-1-4-5
    (8)3(7)2-9-4/h3-8H,1-2H2/
    t3-,4+,5-/m0/s1;
    KZVAAIRBJJYZOW-LMVFSUKVSA-N    		 OC[C@H]1OC[C@H](O)[C@@H]1O; OC[CH]1OC[CH
    ](O)[CH]1O; C1C(C(C(O1)CO)O)O; C1[C@@H](
    [C@@H]([C@H](O1)CO)O)O; OCC1OCC(O)C1O    		 1,4-anhydro-D-ribitol;
    1-deoxyribose
    35106 R1Y
    CHEMBL2111108
    DB06408
    ZINC000003781686    		 3 C8 H13 N5 O4 InChI=1S/C8H13N5O4/c9-6(1
    0)7-11-2-13(12-7)8-5(16)4
    (15)3(1-14)17-8/h2-5,8,14
    -16H,1H2,(H3,9,10)/t3-,4-
    ,5-,8-/m1/s1;
    NHKZSTHOYNWEEZ-AFCXAGJDSA-N    		 [H]/N=C(\c1ncn(n1)[C@H]2[C@@H]([C@@H]([C
    @H](O2)CO)O)O)/N; NC(=N)c1ncn(n1)[C@@H]2
    O[C@H](CO)[C@@H](O)[C@H]2O; NC(=N)c1ncn(
    n1)[CH]2O[CH](CO)[CH](O)[CH]2O; c1nc(nn1
    C2C(C(C(O2)CO)O)O)C(=N)N; N=C(N)c1ncn(n1
    )C1OC(CO)C(O)C1O    		 1-beta-D-ribofuranosyl-1H-1,2,4-triazole-3-carboximidamide
    35107 R1Z 0 C38 H26 N8 Ru InChI=1S/C18H10N4.2C10H8N
    2.Ru/c1-2-8-14-13(7-1)21-
    17-11-5-3-9-19-15(11)16-1
    2(18(17)22-14)6-4-10-20-1
    6;2*1-3-7-11-9(5-1)10-6-2
    -4-8-12-10;/h1-10H;2*1-8H
    ;;
    NGWQAIWPRVFOPE-UHFFFAOYSA-N    		 n1c3c9c8c4c(c3nc2c1cccc2)cccn4[Ru]7%12(n
    5ccccc5c6ccccn67)(n8ccc9)n%10ccccc%10c%1
    1ccccn%11%12; c1ccc2c(c1)nc3c(n2)C4=CC=C
    [N]5=C4C6=[N]([Ru]578([N]9=C(C=CC=C9)C1=
    [N]7C=CC=C1)[N]1=CC=CC=C1C1=CC=CC=[N]81)
    C=CC=C36; [Ru]|1|2|3(|n4ccccc4c5ccccn|15
    )(|n6ccccc6c7ccccn|27)|n8cccc9c8c%10n|3c
    ccc%10c%11nc%12ccccc%12nc9%11    		 Delta-[Ru(bpy)2dppz]2+
    35108 R20
    CHEMBL194853
    ZINC000013671886    		 1 C9 H9 N3 InChI=1S/C9H9N3/c1-7-3-2-
    4-8(5-7)9-6-10-12-11-9/h2
    -6H,1H3,(H,10,11,12);
    XQHCBHNLRWLGQS-UHFFFAOYSA-N    		 Cc1cccc(c1)c2c[nH]nn2; n1nncc1c2cc(ccc2)
    C    		 4-(3-METHYLPHENYL)-1H-1,2,3-TRIAZOLE
    35109 R21
    CHEMBL606453
    ZINC000035950478    		 1 C16 H17 Cl N2 O4 S InChI=1S/C16H17ClN2O4S/c1
    7-14-9-12(3-6-15(14)20)10
    -16(21)19-8-7-11-1-4-13(5
    -2-11)24(18,22)23/h1-6,9,
    20H,7-8,10H2,(H,19,21)(H2
    ,18,22,23);
    MALIONKMKPITBV-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)
    c2)cc1; c1cc(ccc1CCNC(=O)Cc2ccc(c(c2)Cl)
    O)S(=O)(=O)N; Clc1cc(ccc1O)CC(=O)NCCc2cc
    c(cc2)S(=O)(=O)N    		 2-(3-chloro-4-hydroxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide;
    2-(3-chloro-4-hydroxyphenyl)-N-(4-sulfamoylphenethyl)acetamide
    35110 R22
    CHEMBL567204
    DB08457
    ZINC000016051815    		 1 C20 H20 I N O3 S InChI=1S/C20H20INO3S/c1-1
    2-7-13(2)9-16(8-12)25-19-
    17(14(3)22-20(23)18(19)21
    )11-26-10-15-5-4-6-24-15/
    h4-9H,10-11H2,1-3H3,(H,22
    ,23);
    YZLKVEDFWLGNQP-UHFFFAOYSA-N    		 Cc1cc(cc(c1)OC2=C(C(=O)NC(=C2CSCc3ccco3)
    C)I)C; CC1=C(CSCc2occc2)C(=C(I)C(=O)N1)O
    c3cc(C)cc(C)c3; O=C2NC(=C(C(Oc1cc(cc(c1)
    C)C)=C2I)CSCc3occc3)C    		 4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE
    35111 R23
    CHEMBL66412
    DB03748    		 3 C26 H33 Cl N2 O2 InChI=1S/C26H33ClN2O2/c1-
    28(26(30)31-25-15-11-23(2
    7)12-16-25)24-13-9-22(10-
    14-24)21-7-5-20(6-8-21)19
    -29-17-3-2-4-18-29/h5-8,1
    1-12,15-16,22,24H,2-4,9-1
    0,13-14,17-19H2,1H3/t22-,
    24-;
    AMKFOVYTEUFMCU-HCGLCNNCSA-N    		 CN(C1CCC(CC1)c2ccc(cc2)CN3CCCCC3)C(=O)Oc
    4ccc(cc4)Cl; Clc4ccc(OC(=O)N(C)C3CCC(c1c
    cc(cc1)CN2CCCCC2)CC3)cc4; CN([CH]1CC[CH]
    (CC1)c2ccc(CN3CCCCC3)cc2)C(=O)Oc4ccc(Cl)
    cc4; CN([C@H]1CC[C@@H](CC1)c2ccc(CN3CCCC
    C3)cc2)C(=O)Oc4ccc(Cl)cc4    		 METHYL-[4-(4-PIPERIDINE-1-YLMETHYL-PHENYL)-CYCLOHEXYL]-CARBAMINIC ACID-(4-CHLOROPHENYL)-ESTER
    35112 R24
    CHEMBL568874
    ZINC000049680309    		 2 C30 H29 N7 O3 InChI=1S/C30H29N7O3/c1-19
    -8-10-22(11-9-19)36-28(18
    -27(35-36)30(2,3)4)34-29(
    38)33-21-7-5-6-20(16-21)3
    2-26-14-15-31-25-13-12-23
    (37(39)40)17-24(25)26/h5-
    18H,1-4H3,(H,31,32)(H2,33
    ,34,38);
    CWMPJFRIKZETON-UHFFFAOYSA-N    		 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3c
    ccc(c3)Nc4ccnc5c4cc(cc5)[N+](=O)[O-]; Cc
    1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccnc5c
    cc(cc45)[N+]([O-])=O)c3)C(C)(C)C; [O-][N
    +](=O)c5cc1c(nccc1Nc2cccc(c2)NC(=O)Nc4cc
    (nn4c3ccc(cc3)C)C(C)(C)C)cc5    		 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(6-nitroquinolin-4-yl)amino]phenyl}urea
    35113 R25
    CHEMBL5287229    		 1 C29 H34 N6 O3 InChI=1S/C29H34N6O3/c1-18
    (2)38-28(36)22-16-31-29(3
    3-27(22)23-17-34(3)25-8-6
    -5-7-21(23)25)32-24-10-9-
    20(15-26(24)37-4)35-13-11
    -19(30)12-14-35/h5-10,15-
    19H,11-14,30H2,1-4H3,(H,3
    1,32,33);
    BUTQOIKDMKIAMT-UHFFFAOYSA-N    		 CC(C)OC(=O)c1cnc(nc1c2cn(c3c2cccc3)C)Nc4
    ccc(cc4OC)N5CCC(CC5)N; COc1cc(ccc1Nc2ncc
    (C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)N5CCC
    (N)CC5    		 propan-2-yl 2-[[4-(4-azanylpiperidin-1-yl)-2-methoxy-phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
    35114 R26
    CHEMBL4569953
    ZINC000219657228    		 2 C18 H11 F3 N4 O2 InChI=1S/C18H11F3N4O2/c19
    -18(20,21)12-5-6-13-14(7-
    12)25-16(15(24-13)17(26)2
    7)23-9-11-3-1-10(8-22)2-4
    -11/h1-7H,9H2,(H,23,25)(H
    ,26,27);
    RFEBDZANCVHDLP-UHFFFAOYSA-N    		 OC(=O)c1nc2ccc(cc2nc1NCc3ccc(cc3)C#N)C(F
    )(F)F; c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(
    F)F)C(=O)O)C#N; FC(F)(F)c1cc2nc(c(nc2cc1
    )C(=O)O)NCc3ccc(C#N)cc3    		 3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
    35115 R27 15 C46 H73 N3 O12 InChI=1S/C46H73N3O12/c1-1
    1-14-33-20-26(2)19-27(3)2
    1-39(58-9)42-40(59-10)23-
    29(5)46(56,61-42)43(53)44
    (54)49-18-13-12-15-35(49)
    45(55)60-41(30(6)37(52)25
    -34(33)48-47-31(7)50)28(4
    )22-32-16-17-36(51)38(24-
    32)57-8/h11,20,22,27,29-3
    0,32-33,35-42,51-52,56H,1
    ,12-19,21,23-25H2,2-10H3,
    (H,47,50)/b26-20+,28-22+,
    48-34-/t27-,29+,30+,32-,3
    3+,35-,36+,37-,38+,39-,40
    -,41+,42+,46+/m0/s1;
    SNUGJLTYIQECPY-OZIGKTPASA-N    		 CO[CH]1C[CH](CC[CH]1O)C=C(C)[CH]2OC(=O)[
    CH]3CCCCN3C(=O)C(=O)[C]4(O)O[CH]([CH](C[
    CH](C)CC(=C[CH](CC=C)C(C[CH](O)[CH]2C)=N
    NC(C)=O)C)OC)[CH](C[CH]4C)OC; C4C(\C=C(/
    C)C3C(C)C(C\C(=N\NC(=O)C)C(C=C(CC(C)CC(O
    C)C1C(OC)CC(C(O1)(O)C(C(N2C(CCCC2)C(O3)=
    O)=O)=O)C)C)C[C@H]=C)O)CCC(C4OC)O; CC1CC
    (C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(
    C(C(CC(=NNC(=O)C)C(C=C(C1)C)CC=C)O)C)C(=
    CC4CCC(C(C4)OC)O)C)O)C)OC)OC; C[C@@H]1C[
    C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O
    )C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C
    @H](C/C(=N/NC(=O)C)/[C@@H](/C=C(/C1)\C)C
    C=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)O
    C)O)/C)O)C)OC)OC; CO[C@@H]1C[C@@H](CC[C@
    H]1O)\C=C(/C)[C@H]2OC(=O)[C@@H]3CCCCN3C(
    =O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C
    /C(=C/[C@@H](CC=C)C(\C[C@H](O)[C@H]2C)=N
    /NC(C)=O)C)OC)[C@H](C[C@H]4C)OC    		 N'-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide;
    APX879
    35116 R28 9 C32 H41 N7 O4 InChI=1S/C32H41N7O4/c1-9-
    29(40)34-24-16-25(28(42-8
    )17-27(24)38(6)15-14-37(4
    )5)35-32-33-18-22(31(41)4
    3-20(2)3)30(36-32)23-19-3
    9(7)26-13-11-10-12-21(23)
    26/h10-13,16-20H,9,14-15H
    2,1-8H3,(H,34,40)(H,33,35
    ,36);
    CINKQTDSFCVDKO-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(n2)c3c
    n(C)c4ccccc34)c(OC)cc1N(C)CCN(C)C; CCC(=
    O)Nc1cc(c(cc1N(C)CCN(C)C)OC)Nc2ncc(c(n2)
    c3cn(c4c3cccc4)C)C(=O)OC(C)C    		 propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate;
    Mobocertinib, bound form
    35117 R29 1 C15 H16 B N2 O4 InChI=1S/C15H16BN2O4/c19-
    15(17-9-11-4-2-1-3-5-11)1
    8-13-7-6-12-10-22-16(20,2
    1)14(12)8-13/h1-8,20-21H,
    9-10H2,(H2,17,18,19)/q-1;
    OZPLHZMPGOIEJW-UHFFFAOYSA-N    		 [B-]1(c2cc(ccc2CO1)NC(=O)NCc3ccccc3)(O)O
    ; O[B-]1(O)OCc2ccc(NC(=O)NCc3ccccc3)cc12    		 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(phenylmethyl)urea
    35118 R2A 4 C46 H39 N3 O8 InChI=1S/C46H39N3O8/c1-29
    -9-13-39-35(23-29)37(27-4
    3(50)51)41(56-39)15-11-31
    -5-3-7-33(25-31)45(54)47-
    17-18-48-19-21-49(22-20-4
    8)46(55)34-8-4-6-32(26-34
    )12-16-42-38(28-44(52)53)
    36-24-30(2)10-14-40(36)57
    -42/h3-10,13-14,23-26H,17
    -22,27-28H2,1-2H3,(H,47,5
    4)(H,50,51)(H,52,53);
    FKZRCFVPEMPOMA-UHFFFAOYSA-N    		 Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)C(=O)NCC
    N4CCN(CC4)C(=O)c5cccc(c5)C#Cc6c(c7cc(ccc
    7o6)C)CC(=O)O)CC(=O)O; c2(oc1ccc(cc1c2CC
    (O)=O)C)C#Cc7cc(C(N6CCN(CCNC(=O)c5cc(C#C
    c4c(CC(O)=O)c3cc(C)ccc3o4)ccc5)CC6)=O)cc
    c7; Cc1ccc2oc(C#Cc3cccc(c3)C(=O)NCCN4CCN
    (CC4)C(=O)c5cccc(c5)C#Cc6oc7ccc(C)cc7c6C
    C(O)=O)c(CC(O)=O)c2c1    		 (2-{[3-(4-{2-[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzene-1-carbonyl)amino]ethyl}piperazine-1-carbonyl)phenyl]ethynyl}-5-methyl-1-benzofuran-3-yl)acetic acid
    35119 R2B
    ZINC000103554899    		 8 C5 H8 O4 InChI=1S/C5H8O4/c6-1-4-5(
    8)3(7)2-9-4/h2,4-8H,1H2/t
    4-,5+/m1/s1;
    WGCMRWDTTZWXPL-UHNVWZDZSA-N    		 C1=C(C(C(O1)CO)O)O; C1=C([C@@H]([C@H](O1
    )CO)O)O; OC1=COC(CO)C1O; OC[CH]1OC=C(O)[
    CH]1O; OC[C@H]1OC=C(O)[C@@H]1O    		 1,4-anhydro-D-erythro-pent-1-enitol
    35120 R2C
    ZINC000058638907    		 1 C20 H17 N O4 InChI=1S/C20H17NO4/c1-24-
    17-11-12-19(18(13-17)20(2
    2)23)21-14-7-9-16(10-8-14
    )25-15-5-3-2-4-6-15/h2-13
    ,21H,1H3,(H,22,23);
    YJRDHMUPONVWTE-UHFFFAOYSA-N    		 COc1ccc(Nc2ccc(Oc3ccccc3)cc2)c(c1)C(O)=O
    ; O=C(O)c3cc(OC)ccc3Nc2ccc(Oc1ccccc1)cc2
    ; COc1ccc(c(c1)C(=O)O)Nc2ccc(cc2)Oc3cccc
    c3    		 5-METHOXY-2-[(4-PHENOXYPHENYL)AMINO]BENZOIC ACID
    35121 R2D
    CHEMBL2104737
    ZINC000000002172    		 5 C17 H11 Cl N2 O2 S InChI=1S/C17H11ClN2O2S/c1
    8-11-7-5-10(6-8-11)16-14(
    9-15(21)22)23-17-19-12-3-
    1-2-4-13(12)20(16)17/h1-8
    H,9H2,(H,21,22);
    PUYFLGQZLHVTHX-UHFFFAOYSA-N    		 c1ccc2c(c1)nc3n2c(c(s3)CC(=O)O)c4ccc(cc4
    )Cl; OC(=O)Cc1sc2nc3ccccc3n2c1c4ccc(Cl)c
    c4; c32n(c1ccccc1n2)c(c(CC(=O)O)s3)c4ccc
    (cc4)Cl    		 [3-(4-chlorophenyl)[1,3]thiazolo[3,2-a]benzimidazol-2-yl]acetic acid
    35122 R2E 7 C23 H23 Cl2 F N4 O3 InChI=1S/C23H23Cl2FN4O3/c
    1-3-20(31)30-8-6-13(7-9-3
    0)33-19-10-14-17(11-18(19
    )32-2)27-12-28-23(14)29-1
    6-5-4-15(24)21(25)22(16)2
    6/h4-5,10-13H,3,6-9H2,1-2
    H3,(H,27,28,29);
    VKPLRGNVMHDBDF-UHFFFAOYSA-N    		 CCC(=O)N1CCC(CC1)Oc2cc3c(cc2OC)ncnc3Nc4c
    cc(c(c4F)Cl)Cl; CCC(=O)N1CCC(CC1)Oc2cc3c
    (Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC    		 1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one;
    Poziotinib, bound form
    35123 R2F 16 C41 H53 N5 O9 InChI=1S/C41H53N5O9/c1-6-
    44(7-2)28-14-16-32-34(22-
    28)55-35-23-29(45(8-3)9-4
    )15-17-33(35)36(32)30-12-
    10-11-13-31(30)40(50)52-2
    1-20-51-19-18-46-24-27(42
    -43-46)25-53-41-39(49)38(
    48)37(47)26(5)54-41/h10-1
    7,22-24,26,36-39,41,47-49
    H,6-9,18-21,25H2,1-5H3/t2
    6-,37+,38+,39-,41+/m0/s1;
    ODXMNHGJTHCYBO-XFBFBVLGSA-N    		 CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(
    =O)OCCOCCn5cc(nn5)CO[C@H]6[C@H]([C@@H]([
    C@@H]([C@@H](O6)C)O)O)O)N(CC)CC; CCN(CC)
    c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(=O)OCCO
    CCn5cc(nn5)COC6C(C(C(C(O6)C)O)O)O)N(CC)C
    C; CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC
    )c4ccccc4C(=O)OCCOCCn5cc(CO[C@@H]6O[C@@H
    ](C)[C@@H](O)[C@@H](O)[C@@H]6O)nn5; CCN(
    CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4cccc
    c4C(=O)OCCOCCn5cc(CO[CH]6O[CH](C)[CH](O)
    [CH](O)[CH]6O)nn5    		 2-[2-[4-[[(2R,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-1,2,3-triazol-1-yl]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate
    35124 R2G 2 C5 H8 O3 InChI=1S/C5H8O3/c6-3-5-4(
    7)1-2-8-5/h1-2,4-7H,3H2/t
    4-,5+/m1/s1;
    SGOSIWMWLVSBIC-UHNVWZDZSA-N    		 C1=COC(C1O)CO; OC[C@@H]1OC=C[C@H]1O; C1=
    CO[C@H]([C@@H]1O)CO; OC[CH]1OC=C[CH]1O    		 2,5-anhydro-4-deoxy-D-erythro-pent-4-enitol
    35125 R2H
    CHEMBL4475027    		 1 C18 H17 F N2 O4 InChI=1S/C18H17FN2O4/c19-
    13-7-11(3-6-16(13)23)9-15
    -18(25)20-14(17(24)21-15)
    8-10-1-4-12(22)5-2-10/h1-
    7,14-15,22-23H,8-9H2,(H,2
    0,25)(H,21,24)/t14-,15-/m
    0/s1;
    BWLHGYWAFIMGJI-GJZGRUSLSA-N    		 c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3c
    cc(c(c3)F)O)O; c1cc(ccc1CC2C(=O)NC(C(=O)
    N2)Cc3ccc(c(c3)F)O)O; Oc1ccc(C[CH]2NC(=O
    )[CH](Cc3ccc(O)c(F)c3)NC2=O)cc1; Oc1ccc(
    C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(F)c3)NC2=
    O)cc1    		 3-fluoro dicyclotyrosine
    35126 R2I 1 C15 H14 F2 N2 O4 Ru2 InChI=1S/C13H10F2N2.2CH2O
    2.2Ru/c14-10-1-5-12(6-2-1
    0)16-9-17-13-7-3-11(15)4-
    8-13;2*2-1-3;;/h1-8H,9H2;
    2*1H2;;/q3*-2;2*+3;
    TVQMJLRZOPYFSZ-UHFFFAOYSA-N    		 Fc1ccc(cc1)N2CN(c3ccc(F)cc3)[Ru]45OCO[Ru
    ]24OCO5; c1cc(ccc1N2CN([Ru]34[Ru]2(OCO3)
    OCO4)c5ccc(cc5)F)F    		 9,11-bis(4-fluorophenyl)-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane
    35127 R2J
    ZINC000005177586    		 3 C10 H13 N3 InChI=1S/C10H13N3/c1-11-7
    -9-8-5-3-4-6-10(8)13(2)12
    -9/h3-6,11H,7H2,1-2H3;
    XDQYKASLVAVERE-UHFFFAOYSA-N    		 c2c1n(C)nc(c1ccc2)CNC; CNCc1c2ccccc2n(n1
    )C; CNCc1nn(C)c2ccccc12    		 N-methyl-1-(1-methyl-1H-indazol-3-yl)methanamine
    35128 R2K
    CHEMBL359504    		 1 C3 H2 Na2 O4 InChI=1S/C3H4O4.2Na/c4-2(
    5)1-3(6)7;;/h1H2,(H,4,5)(
    H,6,7);;/q;2*+1/p-2;
    PRWXGRGLHYDWPS-UHFFFAOYSA-L    		 [Na]OC(=O)CC(=O)O[Na]; C(C(=O)O[Na])C(=O
    )O[Na]    		 (3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium
    35129 R2L 1 C17 H18 Cl N3 O2 InChI=1S/C17H18ClN3O2/c1-
    10-14(19-2)8-20-9-15(10)2
    1-17(22)12-5-6-23-16-4-3-
    11(18)7-13(12)16/h3-4,7-9
    ,12,19H,5-6H2,1-2H3,(H,21
    ,22)/t12-/m1/s1;
    BKFTUQOQWCYOPO-GFCCVEGCSA-N    		 Cc1c(NC)cncc1NC(=O)C1CCOc2ccc(Cl)cc21; C
    Nc1cncc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc23)c1
    C; Cc1c(cncc1NC(=O)[C@@H]2CCOc3c2cc(cc3)
    Cl)NC; Cc1c(cncc1NC(=O)C2CCOc3c2cc(cc3)C
    l)NC; CNc1cncc(NC(=O)[CH]2CCOc3ccc(Cl)cc
    23)c1C    		 (4R)-6-chloro-N-[4-methyl-5-(methylamino)pyridin-3-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    35130 R2N
    CHEMBL2314510
    ZINC000009482840    		 2 C10 H8 Br N O2 InChI=1S/C10H8BrNO2/c1-12
    -8-3-2-7(11)4-6(8)5-9(12)
    10(13)14/h2-5H,1H3,(H,13,
    14);
    GCGFIFNQFLLJIR-UHFFFAOYSA-N    		 Cn1c2ccc(cc2cc1C(=O)O)Br; Cn1c(cc2cc(Br)
    ccc12)C(O)=O    		 5-bromo-1-methyl-1H-indole-2-carboxylic acid
    35131 R2O 4 C9 H10 F N3 InChI=1S/C9H10FN3/c10-7-1
    -3-8(4-2-7)13-9-11-5-6-12
    -9/h1-4H,5-6H2,(H2,11,12,
    13);
    IOUVWAKVDFTALH-UHFFFAOYSA-N    		 Fc1ccc(NC2=NCCN2)cc1; c1cc(ccc1NC2=NCCN2
    )F    		 N-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-amine
    35132 R2P
    CHEMBL402444    		 4 C5 H7 N3 O3 S InChI=1S/C5H7N3O3S/c6-2(5
    (10)11)1-3-4(9)8-12-7-3/h
    2H,1,6H2,(H,8,9)(H,10,11)
    /t2-/m1/s1;
    SEVVPWOEIHLQGH-UWTATZPHSA-N    		 C(c1c(nsn1)O)[C@H](C(=O)O)N; O=C(O)C(N)C
    c1nsnc1O; N[CH](Cc1nsnc1O)C(O)=O; C(c1c(
    nsn1)O)C(C(=O)O)N; N[C@H](Cc1nsnc1O)C(O)
    =O    		 (2R)-2-amino-3-(4-hydroxy-1,2,5-thiadiazol-3-yl)propanoic acid
    35133 R2Q
    CHEMBL4566360    		 4 C20 H13 N3 InChI=1S/C20H13N3/c21-12-
    15-5-4-8-17(11-15)18-9-10
    -20-22-19(14-23(20)13-18)
    16-6-2-1-3-7-16/h1-11,13-
    14H;
    ZIPMVBBAKJZVIG-UHFFFAOYSA-N    		 N#Cc1cccc(c1)c2ccc3nc(cn3c2)c4ccccc4; c1
    ccc(cc1)c2cn3cc(ccc3n2)c4cccc(c4)C#N    		 3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile
    35134 R2R 27 H28 N14 O2 Ru3 InChI=1S/14H2N.2O.3Ru/h14
    *1H2;;;;;/q14*-1;;;+4;2*+
    5;
    FOOPNNMQSUSGAT-UHFFFAOYSA-N    		 N[Ru](N)(N)(N)(N)O[Ru](N)(N)(N)(N)O[Ru](
    N)(N)(N)(N)N; N[Ru](N)(N)(N)(O[Ru](N)(N)
    (N)(N)N)O[Ru](N)(N)(N)(N)N    		 ruthenium(6+) azanide pentaamino(oxido)ruthenium (1/4/2)
    35135 R2S
    ZINC000219975261    		 1 C15 H9 Cl N2 O2 S3 InChI=1S/C15H9ClN2O2S3/c1
    6-10-5-6-11-13(8-10)22-15
    (17-11)18-23(19,20)14-7-9
    -3-1-2-4-12(9)21-14/h1-8H
    ,(H,17,18);
    MZAVPBQCWWIYEQ-UHFFFAOYSA-N    		 Clc1ccc2nc(N[S](=O)(=O)c3sc4ccccc4c3)sc2
    c1; c1ccc2c(c1)cc(s2)S(=O)(=O)Nc3nc4ccc(
    cc4s3)Cl; O=S(=O)(c1sc2ccccc2c1)Nc3nc4cc
    c(Cl)cc4s3    		 N-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-sulfonamide
    35136 R2T
    ZINC000098209342    		 0 C5 H10 N2 O5 InChI=1S/C5H10N2O5/c6-1(5
    (11)12)2(8)3(9)4(7)10/h1-
    3,8-9H,6H2,(H2,7,10)(H,11
    ,12)/t1-,2+,3-/m0/s1;
    KNSJPVSCCDSEJI-MGGFGJSXSA-N    		 [C@@H]([C@@H](C(=O)O)N)([C@@H](C(=O)N)O)
    O; N[C@@H]([C@@H](O)[C@H](O)C(N)=O)C(O)=
    O; N[CH]([CH](O)[CH](O)C(N)=O)C(O)=O; C(
    C(C(=O)O)N)(C(C(=O)N)O)O; O=C(N)C(O)C(O)
    C(C(=O)O)N    		 beta,gamma-dihydroxyglutamine
    35137 R2U 1 H6 O6 Ru2 InChI=1S/6H2O.2Ru/h6*1H2;
    ;/q;;;;;;2*+3/p-6;
    AOQXTNLYRQGSLC-UHFFFAOYSA-H    		 O[Ru](O)(O)[Ru](O)(O)O Ru2-(OH)6 cluster
    35138 R2V 2 C17 H19 N7 O7 S InChI=1S/C17H19N7O7S/c18-
    14-11-15(20-6-19-14)24(7-
    21-11)17-13(27)12(26)10(3
    1-17)5-22-32(29,30)23-16(
    28)8-2-1-3-9(25)4-8/h1-4,
    6-7,10,12-13,17,22,25-27H
    ,5H2,(H,23,28)(H2,18,19,2
    0)/t10-,12-,13-,17-/m1/s1;
    DNCWBHYPLQFCLB-CNEMSGBDSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)
    NC(=O)c4cccc(O)c4)[CH](O)[CH]3O; Nc1ncnc
    2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NC(=
    O)c4cccc(O)c4)[C@@H](O)[C@H]3O; c1cc(cc(
    c1)O)C(=O)NS(=O)(=O)NCC2C(C(C(O2)n3cnc4c
    3ncnc4N)O)O; c1cc(cc(c1)O)C(=O)NS(=O)(=O
    )NC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3
    ncnc4N)O)O; n1(cnc2c(N)ncnc12)C3OC(C(O)C
    3O)CNS(NC(c4cccc(c4)O)=O)(=O)=O    		 5'-deoxy-5'-{[(3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}adenosine
    35139 R2W 1 C16 H19 N3 O3 S2 InChI=1S/C16H19N3O3S2/c17
    -24(20,21)15-9-7-13(8-10-
    15)19-16(23)18-11-4-12-22
    -14-5-2-1-3-6-14/h1-3,5-1
    0H,4,11-12H2,(H2,17,20,21
    )(H2,18,19,23);
    UMQUYWSKTBKPEH-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(NC(=S)NCCCOc2ccccc2)cc
    1; c1ccc(cc1)OCCCNC(=S)Nc2ccc(cc2)S(=O)(
    =O)N    		 4-(3-(3-phenoxypropyl)thioureido)benzenesulfonamide;
    1-(3-phenoxypropyl)-3-(4-sulfamoylphenyl)thiourea
    35140 R2X 3 C27 H27 Cl N4 O4 InChI=1S/C27H27ClN4O4/c28
    -19-8-5-7-17(14-19)24(26(
    34)30-21-16-29-15-18-6-1-
    2-9-20(18)21)31-25(33)22-
    10-11-23(36-22)27(35)32-1
    2-3-4-13-32/h1-2,5-9,14-1
    6,22-24H,3-4,10-13H2,(H,3
    0,34)(H,31,33)/t22-,23+,2
    4+/m0/s1;
    RZBYEPRBZPLACH-RBZQAINGSA-N    		 c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)C
    l)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5;
    Clc1cccc(c1)[CH](NC(=O)[CH]2CC[CH](O2)C
    (=O)N3CCCC3)C(=O)Nc4cncc5ccccc45; O=C(NC
    (c1cccc(Cl)c1)C(=O)Nc1cncc2ccccc21)C1CCC
    (O1)C(=O)N1CCCC1; c1ccc2c(c1)cncc2NC(=O)
    C(c3cccc(c3)Cl)NC(=O)C4CCC(O4)C(=O)N5CCC
    C5; Clc1cccc(c1)[C@@H](NC(=O)[C@@H]2CC[C
    @@H](O2)C(=O)N3CCCC3)C(=O)Nc4cncc5ccccc4
    5    		 (2S,5R)-N-{(1R)-1-(3-chlorophenyl)-2-[(isoquinolin-4-yl)amino]-2-oxoethyl}-5-(pyrrolidine-1-carbonyl)oxolane-2-carboxamide (non-preferred name)
    35141 R2Y 1 C27 H37 F2 N5 O2 InChI=1S/C27H37F2N5O2/c1-
    17(2)12-22(33-20-6-4-3-5-
    7-20)26(36)34-16-27(28,29
    )14-23(34)25(35)32-15-18-
    8-9-21-19(13-18)10-11-31-
    24(21)30/h8-11,13,17,20,2
    2-23,33H,3-7,12,14-16H2,1
    -2H3,(H2,30,31)(H,32,35)/
    t22-,23+/m1/s1;
    COYOMWYNPNKVLE-PKTZIBPZSA-N    		 CC(C)C[C@H](C(=O)N1CC(C[C@H]1C(=O)NCc2cc
    c3c(c2)ccnc3N)(F)F)NC4CCCCC4; CC(C)C[CH]
    (NC1CCCCC1)C(=O)N2CC(F)(F)C[CH]2C(=O)NCc
    3ccc4c(N)nccc4c3; CC(C)CC(C(=O)N1CC(CC1C
    (=O)NCc2ccc3c(c2)ccnc3N)(F)F)NC4CCCCC4;
    c1cnc(c2ccc(cc12)CNC(=O)C3CC(CN3C(=O)C(N
    C4CCCCC4)CC(C)C)(F)F)N; CC(C)C[C@@H](NC1
    CCCCC1)C(=O)N2CC(F)(F)C[C@H]2C(=O)NCc3cc
    c4c(N)nccc4c3    		 N-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolinamide
    35142 R2Z
    ZINC000103554930    		 1 C16 H29 N6 O7 P InChI=1S/C16H29N6O7P/c17-
    14(24)13(5-2-6-20-16(18)1
    9)22-15(25)12-4-1-3-10(12
    )7-11(21-9-23)8-29-30(26,
    27)28/h7,9,11-13H,1-6,8H2
    ,(H2,17,24)(H,21,23)(H,22
    ,25)(H4,18,19,20)(H2,26,2
    7,28)/b10-7-/t11-,12-,13+
    /m1/s1;
    MJUGXILKLYSLII-VOEDMNTOSA-N    		 C1CC(C(=CC(COP(=O)(O)O)NC=O)C1)C(=O)NC(C
    CCNC(=N)N)C(=O)N; [H]/N=C(\N)/NCCC[C@@H]
    (C(=O)N)NC(=O)[C@@H]\1CCC/C1=C/[C@H](COP
    (=O)(O)O)NC=O; NC(=N)NCCC[CH](NC(=O)[CH]
    1CCCC1=C[CH](CO[P](O)(O)=O)NC=O)C(N)=O;
    O=C(NC(C(=O)N)CCCNC(=[N@H])N)C1C(=C/C(NC
    =O)COP(=O)(O)O)\CCC1; NC(=N)NCCC[C@H](NC
    (=O)[C@@H]\1CCCC\1=C/[C@H](CO[P](O)(O)=O
    )NC=O)C(N)=O    		 N~2~-({(1R,2Z)-2-[(2R)-2-(formylamino)-3-(phosphonooxy)propylidene]cyclopentyl}carbonyl)-L-argininamide
    35143 R30
    CHEMBL2442067
    ZINC000096940083    		 5 C22 H21 N5 O2 S InChI=1S/C22H21N5O2S/c1-2
    -21(28)23-17-7-9-18(10-8-
    17)26(13-16-11-12-30-15-1
    6)22(29)14-27-20-6-4-3-5-
    19(20)24-25-27/h3-12,15H,
    2,13-14H2,1H3,(H,23,28);
    TWIVXCFEBRGEKY-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc
    4ccccc34; O=C(N(c1ccc(NC(CC)=O)cc1)Cc2cs
    cc2)Cn3nnc4c3cccc4; CCC(=O)Nc1ccc(cc1)N(
    Cc2ccsc2)C(=O)Cn3c4ccccc4nn3    		 N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide
    35144 R31
    ZINC000098209344    		 2 C28 H47 N5 O6 InChI=1S/C28H47N5O6/c1-19
    (2)20(26(36)31-18-28(3,4)
    27(30)37)15-23(34)21(29)1
    6-32-11-12-33(25(35)17-32
    )22-9-6-7-10-24(22)39-14-
    8-13-38-5/h6-7,9-10,19-21
    ,23,34H,8,11-18,29H2,1-5H
    3,(H2,30,37)(H,31,36)/t20
    -,21-,23-/m0/s1;
    FOAHAYKWNMPVJI-FUDKSRODSA-N    		 COCCCOc1ccccc1N2CCN(C[CH](N)[CH](O)C[CH]
    (C(C)C)C(=O)NCC(C)(C)C(N)=O)CC2=O; CC(C)
    C(CC(C(CN1CCN(C(=O)C1)c2ccccc2OCCCOC)N)O
    )C(=O)NCC(C)(C)C(=O)N; COCCCOc1ccccc1N2C
    CN(C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)
    NCC(C)(C)C(N)=O)CC2=O; CC(C)[C@H](C[C@@H
    ]([C@H](CN1CCN(C(=O)C1)c2ccccc2OCCCOC)N)
    O)C(=O)NCC(C)(C)C(=O)N; O=C(N)C(C)(C)CNC
    (=O)C(C(C)C)CC(O)C(N)CN2CC(=O)N(c1ccccc1
    OCCCOC)CC2    		 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide
    35145 R32
    CHEMBL2079493
    ZINC000043178596    		 2 C26 H42 Cl N5 O4 InChI=1S/C26H42ClN5O4/c1-
    16(2)17(23(35)30-14-25(3,
    4)24(29)36)11-21(33)19(28
    )12-31-13-22(34)32(15-26(
    31,5)6)20-10-8-7-9-18(20)
    27/h7-10,16-17,19,21,33H,
    11-15,28H2,1-6H3,(H2,29,3
    6)(H,30,35)/t17-,19-,21-/
    m0/s1;
    RBIIKVXVYVANCQ-CUWPLCDZSA-N    		 CC(C)[CH](C[CH](O)[CH](N)CN1CC(=O)N(CC1(
    C)C)c2ccccc2Cl)C(=O)NCC(C)(C)C(N)=O; CC(
    C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1
    (C)C)c2ccccc2Cl)C(=O)NCC(C)(C)C(N)=O; CC
    (C)C(CC(C(CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)
    N)O)C(=O)NCC(C)(C)C(=O)N; O=C(N)C(C)(C)C
    NC(=O)C(C(C)C)CC(O)C(N)CN1C(CN(C(=O)C1)c
    2ccccc2Cl)(C)C; CC(C)[C@H](C[C@@H]([C@H]
    (CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)N)O)C(=O)
    NCC(C)(C)C(=O)N    		 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide
    35146 R33 6 C9 H19 N5 O2 InChI=1S/C9H19N5O2/c1-6(1
    5)7(14-8(16)5-10)3-2-4-13
    -9(11)12/h7H,2-5,10H2,1H3
    ,(H,14,16)(H4,11,12,13)/t
    7-/m0/s1;
    CAKKYWQZWULXCC-ZETCQYMHSA-N    		 [H]/N=C(\N)/NCCC[C@@H](C(=O)C)NC(=O)CN;
    CC(=O)[CH](CCCNC(N)=N)NC(=O)CN; CC(=O)[C
    @H](CCCNC(N)=N)NC(=O)CN; CC(=O)C(CCCNC(=
    N)N)NC(=O)CN; C(=O)(C)C(CCCN/C(N)=N)NC(=
    O)CN    		 N-[(3S)-6-carbamimidamido-2-oxohexan-3-yl]glycinamide
    35147 R34 6 C24 H19 Cl N4 O3 InChI=1S/C24H19ClN4O3/c1-
    13-3-5-16(10-17(13)23(30)
    28-31)32-24-26-20-11-18(1
    9(25)12-21(20)27-24)14-4-
    6-22-15(9-14)7-8-29(22)2/
    h3-12,31H,1-2H3,(H,26,27)
    (H,28,30);
    SCEVBRBKKQZTKM-UHFFFAOYSA-N    		 Cn1ccc2cc(ccc12)c3cc4nc([nH]c4cc3Cl)Oc5c
    cc(C)c(c5)C(=O)NO; c15c(ccc(c1)c2c(Cl)cc
    3c(c2)nc(n3)Oc4cc(c(cc4)C)C(=O)NO)n(C)cc
    5; Cc1ccc(cc1C(=O)NO)Oc2[nH]c3cc(c(cc3n2
    )c4ccc5c(c4)ccn5C)Cl    		 5-{[6-chloro-5-(1-methyl-1H-indol-5-yl)-1H-benzimidazol-2-yl]oxy}-N-hydroxy-2-methylbenzamide
    35148 R35 0 C8 H14 O4 InChI=1S/C8H14O4/c1-8(2,3
    )5(7(11)12)4-6(9)10/h5H,4
    H2,1-3H3,(H,9,10)(H,11,12
    )/t5-/m0/s1;
    YWCIQVCLMJYZBD-YFKPBYRVSA-N    		 CC(C)(C)[C@@H](CC(O)=O)C(O)=O; CC(C)(C)[
    C@@H](CC(=O)O)C(=O)O; O=C(O)C(CC(=O)O)C(
    C)(C)C; CC(C)(C)C(CC(=O)O)C(=O)O; CC(C)(
    C)[CH](CC(O)=O)C(O)=O    		 (2R)-2-tert-butylbutanedioic acid
    35149 R36
    DB04373
    ZINC000015658067    		 1 C32 H41 N3 O4 InChI=1S/C32H41N3O4/c1-21
    (2)16-27(34-32(38)25-14-9
    -15-26(33)18-25)19-29(36)
    28(17-24-12-6-5-7-13-24)3
    5-30(37)20-39-31-22(3)10-
    8-11-23(31)4/h5-15,18,21,
    27-29,36H,16-17,19-20,33H
    2,1-4H3,(H,34,38)(H,35,37
    )/t27-,28-,29-/m0/s1;
    WQUBEIMCFHCJCO-AWCRTANDSA-N    		 Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H]
    (C[C@H](CC(C)C)NC(=O)c3cccc(c3)N)O)C; CC
    (C)C[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=
    O)COc2c(C)cccc2C)NC(=O)c3cccc(N)c3; O=C(
    c1cccc(N)c1)NC(CC(C)C)CC(O)C(NC(=O)COc2c
    (cccc2C)C)Cc3ccccc3; Cc1cccc(c1OCC(=O)NC
    (Cc2ccccc2)C(CC(CC(C)C)NC(=O)c3cccc(c3)N
    )O)C; CC(C)C[CH](C[CH](O)[CH](Cc1ccccc1)
    NC(=O)COc2c(C)cccc2C)NC(=O)c3cccc(N)c3    		 4-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-1-ISOBUTYL-5-PHENYL-PENTYL}-BENZAMIDE
    35150 R37
    DB04378
    ZINC000015658343    		 1 C32 H41 N3 O4 InChI=1S/C32H41N3O4/c1-21
    (2)17-27(34-32(38)25-13-1
    5-26(33)16-14-25)19-29(36
    )28(18-24-11-6-5-7-12-24)
    35-30(37)20-39-31-22(3)9-
    8-10-23(31)4/h5-16,21,27-
    29,36H,17-20,33H2,1-4H3,(
    H,34,38)(H,35,37)/t27-,28
    -,29-/m0/s1;
    APJAEXGNDLFGPD-AWCRTANDSA-N    		 Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H]
    (C[C@H](CC(C)C)NC(=O)c3ccc(cc3)N)O)C; Cc
    1cccc(c1OCC(=O)NC(Cc2ccccc2)C(CC(CC(C)C)
    NC(=O)c3ccc(cc3)N)O)C; CC(C)C[CH](C[CH](
    O)[CH](Cc1ccccc1)NC(=O)COc2c(C)cccc2C)NC
    (=O)c3ccc(N)cc3; CC(C)C[C@@H](C[C@H](O)[
    C@H](Cc1ccccc1)NC(=O)COc2c(C)cccc2C)NC(=
    O)c3ccc(N)cc3; O=C(c1ccc(N)cc1)NC(CC(C)C
    )CC(O)C(NC(=O)COc2c(cccc2C)C)Cc3ccccc3    		 3-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-1-ISOBUTYL-5-PHENYL-PENTYL}-BENZAMIDE
    35151 R38
    CHEMBL4177035    		 3 C15 H18 N2 O3 S InChI=1S/C15H18N2O3S/c1-9
    (8-21)14(18)17-13(15(19)2
    0)6-10-7-16-12-5-3-2-4-11
    (10)12/h2-5,7,9,13,16,21H
    ,6,8H2,1H3,(H,17,18)(H,19
    ,20)/t9-,13-/m1/s1;
    ZOUTYVWHWSUKPL-NOZJJQNGSA-N    		 CC(CS)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O;
    C[C@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)
    C(O)=O; C[C@H](CS)C(=O)N[C@H](Cc1c[nH]c2
    c1cccc2)C(=O)O; C[CH](CS)C(=O)N[CH](Cc1c
    [nH]c2ccccc12)C(O)=O    		 (2~{R})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid
    35152 R39
    CHEMBL101035
    ZINC000013474656    		 1 C27 H35 N5 O3 InChI=1S/C27H35N5O3/c1-20
    -5-9-22(10-6-20)32-25(19-
    24(30-32)27(2,3)4)29-26(3
    3)28-21-7-11-23(12-8-21)3
    5-18-15-31-13-16-34-17-14
    -31/h5-12,19H,13-18H2,1-4
    H3,(H2,28,29,33);
    FRZNJFWQVYAVCE-UHFFFAOYSA-N    		 Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCO
    CC4)cc3)C(C)(C)C; O=C(Nc2cc(nn2c1ccc(cc1
    )C)C(C)(C)C)Nc4ccc(OCCN3CCOCC3)cc4; Cc1c
    cc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(c
    c3)OCCN4CCOCC4    		 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;
    1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-morpholinoethoxy)phenyl)urea
    35153 R3A 1 C19 H25 Cl N6 O4 S InChI=1S/C19H25ClN6O4S/c1
    -11(2)16(18(27)26-5-7-30-
    8-6-26)25-31(28,29)12-3-4
    -13-14(9-12)17(24-19(21)2
    2)23-10-15(13)20/h3-4,9-1
    1,16,25H,5-8H2,1-2H3,(H4,
    21,22,23,24)/t16-/m1/s1;
    JKDPCBXPJMGTJT-MRXNPFEDSA-N    		 [H]/N=C(/N)\Nc1c2cc(ccc2c(cn1)Cl)S(=O)(=
    O)N[C@H](C(C)C)C(=O)N3CCOCC3; CC(C)C(C(=
    O)N1CCOCC1)NS(=O)(=O)c2ccc3c(c2)c(ncc3Cl
    )NC(=N)N; CC(C)[CH](N[S](=O)(=O)c1ccc2c(
    Cl)cnc(NC(N)=N)c2c1)C(=O)N3CCOCC3; C(=O)
    (C(NS(c1ccc2c(cnc(N\C(=N)N)c2c1)Cl)(=O)=
    O)C(C)C)N3CCOCC3; CC(C)[C@@H](N[S](=O)(=
    O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(=O)N3CCO
    CC3    		 1-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide
    35154 R3B
    CHEMBL4848201    		 1 C42 H53 N O9 InChI=1S/C42H53NO9/c1-46-
    35-20-18-28(24-36(35)47-2
    )17-19-34-30-14-10-15-32(
    25-30)50-22-11-23-51-40-3
    7(48-3)26-31(27-38(40)49-
    4)39(29-12-6-5-7-13-29)41
    (44)43-21-9-8-16-33(43)42
    (45)52-34/h10,14-15,18,20
    ,24-27,29,33-34,39H,5-9,1
    1-13,16-17,19,21-23H2,1-4
    H3/t33-,34+,39-/m0/s1;
    YSZSLPRWNYBWRS-LSFNHRITSA-N    		 COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH
    ](C4CCCCC4)c5cc(OC)c(OCCCOc6cccc2c6)c(OC
    )c5)cc1OC; COc1ccc(CC[C@H]2OC(=O)[C@@H]3
    CCCCN3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OCC
    COc6cccc2c6)c(OC)c5)cc1OC; COc1ccc(cc1OC
    )CCC2c3cccc(c3)OCCCOc4c(cc(cc4OC)C(C(=O)
    N5CCCCC5C(=O)O2)C6CCCCC6)OC; COc1ccc(cc1
    OC)CC[C@@H]2c3cccc(c3)OCCCOc4c(cc(cc4OC)
    [C@@H](C(=O)N5CCCC[C@H]5C(=O)O2)C6CCCCC6
    )OC    		 (2S,9S,12R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-24,27-dimethoxy-11,18,22-trioxa-4-azatetracyclo[21.2.2.113,17.04,9]octacosa-1(25),13(28),14,16,23,26-hexaene-3,10-dione
    35155 R3D 1 H8 O8 Ru2 InChI=1S/8H2O.2Ru/h8*1H2;
    ;/q;;;;;;;;2*+4/p-8;
    SLNUTTKQNQBOGX-UHFFFAOYSA-F    		 O[Ru](O)(O)(O)[Ru](O)(O)(O)O; O[Ru](O)(O
    )O.O[Ru](O)(O)O    		 Ru2-(OH)8 cluster
    35156 R3E
    CHEMBL4860544    		 2 C45 H57 N O10 InChI=1S/C45H57NO10/c1-49
    -38-21-19-31(27-39(38)50-
    2)18-20-37-33-15-12-16-35
    (28-33)54-24-11-10-23-53-
    25-26-55-43-40(51-3)29-34
    (30-41(43)52-4)42(32-13-6
    -5-7-14-32)44(47)46-22-9-
    8-17-36(46)45(48)56-37/h1
    0-12,15-16,19,21,27-30,32
    ,36-37,42H,5-9,13-14,17-1
    8,20,22-26H2,1-4H3/b11-10
    -/t36-,37+,42-/m0/s1;
    MDPYBQRKSBXYSJ-QCXYFFPESA-N    		 COc1ccc(cc1OC)CC[C@@H]2c3cccc(c3)OC/C=C\
    COCCOc4c(cc(cc4OC)[C@@H](C(=O)N5CCCC[C@H
    ]5C(=O)O2)C6CCCCC6)OC; COc1ccc(CC[CH]2OC
    (=O)[CH]3CCCCN3C(=O)[CH](C4CCCCC4)c5cc(O
    C)c(OCCOCC=CCOc6cccc2c6)c(OC)c5)cc1OC; C
    Oc1ccc(cc1OC)CCC2c3cccc(c3)OCC=CCOCCOc4c
    (cc(cc4OC)C(C(=O)N5CCCCC5C(=O)O2)C6CCCCC
    6)OC; COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN
    3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OCCOC\C=
    C/COc6cccc2c6)c(OC)c5)cc1OC    		 (2S,9S,12R,20Z)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-28,31-dimethoxy-11,18,23,26-tetraoxa-4-azatetracyclo[25.2.2.113,17.04,9]dotriaconta-1(29),13(32),14,16,20,27,30-heptaene-3,10-dione
    35157 R3F 9 C43 H57 N5 O10 InChI=1S/C43H57N5O10/c1-6
    -46(7-2)30-14-16-34-36(24
    -30)58-37-25-31(47(8-3)9-
    4)15-17-35(37)38(34)32-12
    -10-11-13-33(32)42(52)55-
    23-22-54-21-20-53-19-18-4
    8-26-29(44-45-48)27-56-43
    -41(51)40(50)39(49)28(5)5
    7-43/h10-17,24-26,28,38-4
    1,43,49-51H,6-9,18-23,27H
    2,1-5H3/t28-,39+,40+,41-,
    43+/m0/s1;
    UATRTQBFYDMLCB-WXZSZNCQSA-N    		 CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(
    =O)OCCOCCOCCn5cc(nn5)CO[C@H]6[C@H]([C@@H
    ]([C@@H]([C@@H](O6)C)O)O)O)N(CC)CC; CCN(
    CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4cccc
    c4C(=O)OCCOCCOCCn5cc(CO[CH]6O[CH](C)[CH]
    (O)[CH](O)[CH]6O)nn5; CCN(CC)c1ccc2c(c1)
    Oc3cc(ccc3C2c4ccccc4C(=O)OCCOCCOCCn5cc(n
    n5)COC6C(C(C(C(O6)C)O)O)O)N(CC)CC; CCN(C
    C)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc
    4C(=O)OCCOCCOCCn5cc(CO[C@@H]6O[C@@H](C)[
    C@@H](O)[C@@H](O)[C@@H]6O)nn5    		 2-[2-[2-[4-[[(2R,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-1,2,3-triazol-1-yl]ethoxy]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate
    35158 R3G
    ZINC000098209345    		 4 C43 H57 N5 O11 InChI=1S/C43H57N5O11/c1-5
    -46(6-2)29-13-15-33-35(23
    -29)58-36-24-30(47(7-3)8-
    4)14-16-34(36)38(33)31-11
    -9-10-12-32(31)42(53)56-2
    2-21-55-20-19-54-18-17-48
    -25-28(44-45-48)27-57-43-
    41(52)40(51)39(50)37(26-4
    9)59-43/h9-16,23-25,37-41
    ,43,49-52H,5-8,17-22,26-2
    7H2,1-4H3/t37-,39-,40+,41
    -,43+/m1/s1;
    LPSYXQPVOZLKRL-OUZFDYGBSA-N    		 CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(
    =O)OCCOCCOCCn5cc(nn5)CO[C@@H]6[C@@H]([C@
    H]([C@@H]([C@H](O6)CO)O)O)O)N(CC)CC; O=C
    (OCCOCCOCCn1nnc(c1)COC2OC(C(O)C(O)C2O)CO
    )c3ccccc3C5c6ccc(N(CC)CC)cc6Oc4cc(N(CC)C
    C)ccc45; CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c
    4ccccc4C(=O)OCCOCCOCCn5cc(nn5)COC6C(C(C(
    C(O6)CO)O)O)O)N(CC)CC; CCN(CC)c1ccc2C(c3
    ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCC
    OCCn5cc(CO[CH]6O[CH](CO)[CH](O)[CH](O)[C
    H]6O)nn5; CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)
    N(CC)CC)c4ccccc4C(=O)OCCOCCOCCn5cc(CO[C@
    H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)nn
    5    		 2-[2-(2-{4-[(alpha-D-glucopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate
    35159 R3H 0 H4 O4 Ti InChI=1S/4H2O.Ti/h4*1H2;/
    q;;;;+4/p-4;
    LLZRNZOLAXHGLL-UHFFFAOYSA-J    		 O[Ti](O)(O)O tetrakis(oxidanyl)titanium
    35160 R3I 2 C20 H14 Cl F N2 O2 InChI=1S/C20H14ClFN2O2/c2
    1-13-2-4-18-16(7-13)20(11
    -26-18)5-6-24(19(20)25)17
    -10-23-9-12-1-3-14(22)8-1
    5(12)17/h1-4,7-10H,5-6,11
    H2/t20-/m1/s1;
    XTXMEPGJZZXFBA-HXUWFJFHSA-N    		 Fc1ccc2cncc(N3CC[C]4(COc5ccc(Cl)cc45)C3=
    O)c2c1; c1cc2cncc(c2cc1F)N3CC[C@@]4(C3=O
    )COc5c4cc(cc5)Cl; c1cc2cncc(c2cc1F)N3CCC
    4(C3=O)COc5c4cc(cc5)Cl; Fc1ccc2cncc(N3CC
    [C@]4(COc5ccc(Cl)cc45)C3=O)c2c1; Fc1cc2c
    (cc1)cncc2N1CCC2(COc3ccc(Cl)cc32)C1=O    		 (3S)-5-chloro-1'-(6-fluoroisoquinolin-4-yl)-2H-spiro[[1]benzofuran-3,3'-pyrrolidin]-2'-one
    35161 R3J 2 C24 H27 N5 O6 InChI=1S/C24H27N5O6/c1-24
    (2,29-23(33)35-14-16-7-5-
    4-6-8-16)22-27-18(19(30)2
    1(32)28-22)20(31)26-12-10
    -15-9-11-25-17(13-15)34-3
    /h4-9,11,13,30H,10,12,14H
    2,1-3H3,(H,26,31)(H,29,33
    )(H,27,28,32);
    FTJIBWRYBXLDQU-UHFFFAOYSA-N    		 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)C(C)(C
    )NC(=O)OCc3ccccc3)ccn1; CC(C)(C1=NC(=C(C
    (=O)N1)O)C(=O)NCCc2ccnc(c2)OC)NC(=O)OCc3
    ccccc3; C2(=O)C(=C(C(NCCc1cc(OC)ncc1)=O)
    N=C(N2)C(NC(OCc3ccccc3)=O)(C)C)O    		 benzyl [2-(5-hydroxy-4-{[2-(2-methoxypyridin-4-yl)ethyl]carbamoyl}-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate
    35162 R3K
    CHEMBL88972
    ZINC000000005284    		 3 C7 H5 N O4 InChI=1S/C7H5NO4/c9-6(10)
    4-1-2-5(7(11)12)8-3-4/h1-
    3H,(H,9,10)(H,11,12);
    LVPMIMZXDYBCDF-UHFFFAOYSA-N    		 OC(=O)c1ccc(nc1)C(O)=O; OC(=O)c1ccc(cn1)
    C(=O)O; c1cc(ncc1C(=O)O)C(=O)O    		 pyridine-2,5-dicarboxylic acid
    35163 R3L 1 C26 H23 N7 O InChI=1S/C26H23N7O/c1-16-
    6-4-8-20(12-16)29-26(34)1
    8-10-9-17(2)22(13-18)30-2
    4-21-15-28-33(3)25(21)32-
    23(31-24)19-7-5-11-27-14-
    19/h4-15H,1-3H3,(H,29,34)
    (H,30,31,32);
    BZJAAQAQRWJHJG-UHFFFAOYSA-N    		 Cc1cccc(c1)NC(=O)c2ccc(c(c2)Nc3c4cnn(c4n
    c(n3)c5cccnc5)C)C; Cn1ncc2c(Nc3cc(ccc3C)
    C(=O)Nc4cccc(C)c4)nc(nc12)c5cccnc5    		 4-methyl-~{N}-(3-methylphenyl)-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
    35164 R3M
    ZINC000098209346    		 6 C43 H57 N5 O11 InChI=1S/C43H57N5O11/c1-5
    -46(6-2)29-13-15-33-35(23
    -29)58-36-24-30(47(7-3)8-
    4)14-16-34(36)38(33)31-11
    -9-10-12-32(31)42(53)56-2
    2-21-55-20-19-54-18-17-48
    -25-28(44-45-48)27-57-43-
    41(52)40(51)39(50)37(26-4
    9)59-43/h9-16,23-25,37-41
    ,43,49-52H,5-8,17-22,26-2
    7H2,1-4H3/t37-,39-,40+,41
    +,43+/m1/s1;
    LPSYXQPVOZLKRL-VWIMFXPFSA-N    		 CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(
    =O)OCCOCCOCCn5cc(nn5)CO[C@@H]6[C@H]([C@H
    ]([C@@H]([C@H](O6)CO)O)O)O)N(CC)CC; O=C(
    OCCOCCOCCn1nnc(c1)COC2OC(C(O)C(O)C2O)CO)
    c3ccccc3C5c6ccc(N(CC)CC)cc6Oc4cc(N(CC)CC
    )ccc45; CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4
    ccccc4C(=O)OCCOCCOCCn5cc(nn5)COC6C(C(C(C
    (O6)CO)O)O)O)N(CC)CC; CCN(CC)c1ccc2C(c3c
    cc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCO
    CCn5cc(CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](
    O)[C@@H]6O)nn5; CCN(CC)c1ccc2C(c3ccc(cc3
    Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCOCCn5cc
    (CO[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)nn
    5    		 2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate
    35165 R3N 1 C12 H17 N O6 S InChI=1S/C12H17NO6S/c1-5(
    14)7(11(15)16)10-13-8(12(
    17)18)9(20-10)6-3-2-4-19-
    6/h5-7,9-10,14H,2-4H2,1H3
    ,(H,15,16)(H,17,18)/t5-,6
    -,7-,9-,10-/m1/s1;
    SVIXNOHLIBGRQI-CTNSIQBBSA-N    		 CC(C(C1N=C(C(S1)C2CCCO2)C(=O)O)C(=O)O)O;
    C[C@H]([C@H]([C@@H]1N=C([C@H](S1)[C@H]2
    CCCO2)C(=O)O)C(=O)O)O; C[CH](O)[CH]([CH]
    1S[CH]([CH]2CCCO2)C(=N1)C(O)=O)C(O)=O; C
    [C@@H](O)[C@H]([C@H]1S[C@H]([C@H]2CCCO2)
    C(=N1)C(O)=O)C(O)=O    		 (2R,5S)-2-[(1S,2R)-1-carboxy-2-hydroxy-propyl]-5-[(2R)-tetrahydrofuran-2-yl]-2,5-dihydrothiazole-4-carboxylic acid;
    (2~{R},5~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-[(2~{R})-oxolan-2-yl]-1,3-thiazolidine-4-carboxylic acid
    35166 R3O 3 C9 H8 O4 InChI=1S/C9H8O4/c1-13-9(1
    2)7-5-3-2-4-6(7)8(10)11/h
    2-5H,1H3,(H,10,11);
    FNJSWIPFHMKRAT-UHFFFAOYSA-N    		 COC(=O)c1ccccc1C(=O)O; COC(=O)c1ccccc1C(
    O)=O    		 2-methoxycarbonylbenzoic acid;
    monomethyl phthalate
    35167 R3P
    CHEMBL4438419
    ZINC000012382527    		 6 C15 H20 Cl2 N2 O InChI=1S/C15H20Cl2N2O/c1-
    10(2)19-8-6-11(7-9-19)18-
    15(20)14-12(16)4-3-5-13(1
    4)17/h3-5,10-11H,6-9H2,1-
    2H3,(H,18,20);
    OUZZSIOQTSNTTI-UHFFFAOYSA-N    		 Clc1c(c(ccc1)Cl)C(NC2CCN(CC2)C(C)C)=O; C
    C(C)N1CCC(CC1)NC(=O)c2c(cccc2Cl)Cl; CC(C
    )N1CCC(CC1)NC(=O)c2c(Cl)cccc2Cl    		 2,6-dichloro-N-[1-(propan-2-yl)piperidin-4-yl]benzamide
    35168 R3Q
    CHEMBL288043
    ZINC000004102268    		 1 C31 H38 O11 InChI=1S/C31H38O11/c1-15-
    19(34)13-31(38)26(41-27(3
    7)18-10-8-7-9-11-18)24-29
    (6,20(35)12-21-30(24,14-3
    9-21)42-17(3)33)25(36)23(
    40-16(2)32)22(15)28(31,4)
    5/h7-11,19-21,23-24,26,34
    -35,38H,12-14H2,1-6H3/t19
    -,20-,21+,23+,24-,26-,29+
    ,30-,31+/m0/s1;
    OVMSOCFBDVBLFW-VHLOTGQHSA-N    		 CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1
    O)O)OC(=O)c5ccccc5)(CO4)OC(=O)C)O)C)OC(=
    O)C; CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)
    C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=
    O)c4ccccc4)[C@]5(O)C[C@H](O)C(=C1C5(C)C)
    C; CC(=O)O[CH]1C(=O)[C]2(C)[CH](O)C[CH]3
    OC[C]3(OC(C)=O)[CH]2[CH](OC(=O)c4ccccc4)
    [C]5(O)C[CH](O)C(=C1C5(C)C)C; CC1=C2[C@H
    ](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[
    C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)c5
    ccccc5)(CO4)OC(=O)C)O)C)OC(=O)C    		 [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4,12-diacetyloxy-10,14,16,16-tetramethyl-1,9,15-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate;
    Baccatin III;
    O-De[(2R,3S)-3-(Benzoylamino)-2-hydroxy-3-phenylpropanoyl]paclitaxel
    35169 R3R 4 C16 H13 N O2 InChI=1S/C16H13NO2/c1-2-1
    6(19)17-14-6-4-3-5-12(14)
    13-9-11(10-18)7-8-15(13)1
    7/h3-10H,2H2,1H3;
    MSWITDIZQVDNBJ-UHFFFAOYSA-N    		 CCC(=O)n1c2ccccc2c3c1ccc(c3)C=O; CCC(=O)
    n1c2ccccc2c2cc(C=O)ccc21; CCC(=O)n1c2ccc
    cc2c3cc(C=O)ccc13    		 9-propanoyl-9H-carbazole-3-carbaldehyde, bound form
    35170 R3S
    CHEMBL1208633
    ZINC000035653092    		 1 C14 H12 O6 S InChI=1S/C14H12O6S/c15-12
    -5-3-10(4-6-12)1-2-11-7-1
    3(16)9-14(8-11)20-21(17,1
    8)19/h1-9,15-16H,(H,17,18
    ,19)/b2-1+;
    DULQFFCIVGYOFH-OWOJBTEDSA-N    		 c1cc(ccc1/C=C/c2cc(cc(c2)OS(=O)(=O)O)O)O
    ; Oc1ccc(cc1)/C=C/c2cc(O)cc(O[S](O)(=O)=
    O)c2; c1cc(ccc1C=Cc2cc(cc(c2)OS(=O)(=O)O
    )O)O; Oc1ccc(cc1)C=Cc2cc(O)cc(O[S](O)(=O
    )=O)c2    		 RESVERATROL-3-O-SULFATE
    35171 R3T 2 C40 H46 Br N O13 InChI=1S/C40H46BrNO13/c1-
    20-24(53-36(50)31(47)29(4
    2-27(45)18-41)22-12-8-6-9
    -13-22)17-40(51)34(54-35(
    49)23-14-10-7-11-15-23)32
    -38(5,33(48)30(46)28(20)3
    7(40,3)4)25(44)16-26-39(3
    2,19-52-26)55-21(2)43/h6-
    15,24-26,29-32,34,44,46-4
    7,51H,16-19H2,1-5H3,(H,42
    ,45)/t24-,25-,26+,29-,30+
    ,31+,32-,34-,38+,39-,40+/
    m0/s1;
    HXKBWXXPMRDSEF-UKXSNLRASA-N    		 CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C
    @]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC
    (=O)[C@@H]([C@H](c5ccccc5)NC(=O)CBr)O)O)
    OC(=O)c6ccccc6)(CO4)OC(=O)C)O)C)O; CC1=C
    2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O
    )C(C(c5ccccc5)NC(=O)CBr)O)O)OC(=O)c6cccc
    c6)(CO4)OC(=O)C)O)C)O; CC(=O)O[C@@]12CO[
    C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=
    O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)
    [C@@H](NC(=O)CBr)c6ccccc6)C(=C([C@@H](O)
    C3=O)C5(C)C)C; CC(=O)O[C]12CO[CH]1C[CH](
    O)[C]3(C)[CH]2[CH](OC(=O)c4ccccc4)[C]5(O
    )C[CH](OC(=O)[CH](O)[CH](NC(=O)CBr)c6ccc
    cc6)C(=C([CH](O)C3=O)C5(C)C)C    		 [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-(2-bromanylethanoylamino)-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate
    35172 R3V 8 C29 H33 N O2 InChI=1S/C29H33NO2/c1-21-
    15-16-30(20-21)17-18-32-2
    6-11-7-23(8-12-26)29-27(2
    2-5-3-2-4-6-22)13-9-24-19
    -25(31)10-14-28(24)29/h2-
    8,10-12,14,19,21,27,29,31
    H,9,13,15-18,20H2,1H3/t21
    -,27+,29-/m0/s1;
    JAVIIUAYGNOEAR-PEXXQYNDSA-N    		 CC1CCN(C1)CCOc2ccc(cc2)C3c4ccc(cc4CCC3c5
    ccccc5)O; C[CH]1CCN(CCOc2ccc(cc2)[CH]3[C
    H](CCc4cc(O)ccc34)c5ccccc5)C1; C[C@H]1CC
    N(CCOc2ccc(cc2)[C@H]3[C@H](CCc4cc(O)ccc3
    4)c5ccccc5)C1; C[C@H]1CCN(C1)CCOc2ccc(cc
    2)[C@@H]3c4ccc(cc4CC[C@@H]3c5ccccc5)O; C
    1C(C)CCN1CCOc2ccc(cc2)C4c3ccc(O)cc3CCC4c
    5ccccc5    		 (5R,6S)-5-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
    35173 R3W
    CHEMBL14090
    ZINC000003860254    		 4 C2 H3 Cl O2 InChI=1S/C2H3ClO2/c3-1-2(
    4)5/h1H2,(H,4,5);
    FOCAUTSVDIKZOP-UHFFFAOYSA-N    		 ClCC(=O)O; C(C(=O)O)Cl; OC(=O)CCl chloroacetic acid
    35174 R3X
    CHEMBL3526289
    ZINC000022066319    		 2 C20 H20 O9 InChI=1S/C20H20O9/c21-12-
    5-3-10(4-6-12)1-2-11-7-13
    (22)9-14(8-11)28-20-17(25
    )15(23)16(24)18(29-20)19(
    26)27/h1-9,15-18,20-25H,(
    H,26,27)/b2-1+/t15-,16-,1
    7+,18-,20+/m0/s1;
    QWSAYEBSTMCFKY-OTPOQTMVSA-N    		 c1cc(ccc1/C=C/c2cc(cc(c2)O[C@H]3[C@@H]([
    C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O; c
    1cc(ccc1C=Cc2cc(cc(c2)OC3C(C(C(C(O3)C(=O
    )O)O)O)O)O)O; O[C@@H]1[C@@H](O)[C@@H](O[
    C@@H]([C@H]1O)C(O)=O)Oc2cc(O)cc(/C=C/c3c
    cc(O)cc3)c2; O[CH]1[CH](O)[CH](O[CH]([CH
    ]1O)C(O)=O)Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2    		 Resveratrol-3-O-glucuronide
    35175 R3Y
    CHEMBL4641569    		 2 C23 H21 Cl F N3 O3 S InChI=1S/C23H21ClFN3O3S/c
    1-12-6-13(24)7-16(22(12)3
    1-19-10-26-9-17(19)25)15-
    4-5-27-18-8-14(32-23(15)1
    8)11-28-20(29)2-3-21(28)3
    0/h4-8,17,19,26H,2-3,9-11
    H2,1H3/t17-,19+/m0/s1;
    SWLBIOVQZDSJKD-PKOBYXMFSA-N    		 Cc1cc(cc(c1OC2CNCC2F)c3ccnc4c3sc(c4)CN5C
    (=O)CCC5=O)Cl; Cc1cc(Cl)cc(c1O[C@@H]2CNC
    [C@@H]2F)c3ccnc4cc(CN5C(=O)CCC5=O)sc34;
    Cc4cc(Cl)cc(c2ccnc3cc(CN1C(CCC1=O)=O)sc2
    3)c4OC5CNCC5F; Cc1cc(cc(c1O[C@@H]2CNC[C@
    @H]2F)c3ccnc4c3sc(c4)CN5C(=O)CCC5=O)Cl;
    Cc1cc(Cl)cc(c1O[CH]2CNC[CH]2F)c3ccnc4cc(
    CN5C(=O)CCC5=O)sc34    		 1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}-1H-pyrrole-2,5-dione
    35176 R3Z
    ZINC000028362671    		 3 C15 H12 N2 O5 S InChI=1S/C15H12N2O5S/c18-
    14-13-10(5-6-23-13)16(15(
    19)17(14)20)7-9-8-21-11-3
    -1-2-4-12(11)22-9/h1-6,9,
    20H,7-8H2/t9-/m0/s1;
    MXQGCMQXTPTJJT-VIFPVBQESA-N    		 ON1C(=O)N(C[C@H]2COc3ccccc3O2)c4ccsc4C1=
    O; c1ccc2c(c1)OC[C@@H](O2)CN3c4ccsc4C(=O
    )N(C3=O)O; c1ccc2c(c1)OCC(O2)CN3c4ccsc4C
    (=O)N(C3=O)O; ON1C(=O)N(C[CH]2COc3ccccc3
    O2)c4ccsc4C1=O; c1ccc2c(c1)OCC(O2)CN4c3c
    csc3C(=O)N(C4=O)O    		 1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
    35177 R40
    CHEMBL1423296
    ZINC000001540612    		 2 C14 H20 N4 O4 InChI=1S/C14H20N4O4/c15-1
    3(16)17-8-4-7-11(12(19)20
    )18-14(21)22-9-10-5-2-1-3
    -6-10/h1-3,5-6,11H,4,7-9H
    2,(H,18,21)(H,19,20)(H4,1
    5,16,17)/t11-/m0/s1;
    SJSSFUMSAFMFNM-NSHDSACASA-N    		 c1ccc(cc1)COC(=O)NC(CCCNC(=N)N)C(=O)O; [
    H]/N=C(\N)/NCCC[C@@H](C(=O)O)NC(=O)OCc1c
    cccc1; NC(=N)NCCC[CH](NC(=O)OCc1ccccc1)C
    (O)=O; N=C(/NCCCC(NC(=O)OCc1ccccc1)C(=O)
    O)N; NC(=N)NCCC[C@H](NC(=O)OCc1ccccc1)C(
    O)=O    		 N~2~-[(benzyloxy)carbonyl]-L-arginine
    35178 R41 2 C18 H19 Cl N4 O2 InChI=1S/C18H19ClN4O2/c19
    -13-7-12-8-15(18(24)23-5-
    3-21-4-6-23)25-17(12)14(1
    0-13)11-1-2-22-16(20)9-11
    /h1-2,7,9-10,15,21H,3-6,8
    H2,(H2,20,22)/t15-/m1/s1;
    JGHCITCCEQEXTL-OAHLLOKOSA-N    		 c1cnc(cc1c2cc(cc3c2OC(C3)C(=O)N4CCNCC4)C
    l)N; c1cnc(cc1c2cc(cc3c2O[C@H](C3)C(=O)N
    4CCNCC4)Cl)N; c1(cc(ccn1)c2cc(cc3c2OC(C3
    )C(=O)N4CCNCC4)Cl)N; Nc1cc(ccn1)c2cc(Cl)
    cc3C[C@@H](Oc23)C(=O)N4CCNCC4; Nc1cc(ccn
    1)c2cc(Cl)cc3C[CH](Oc23)C(=O)N4CCNCC4    		 [(2R)-7-(2-aminopyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone
    35179 R42 2 C44 H51 N O15 InChI=1S/C44H51NO15/c1-22
    (18-30(48)56-7)38(52)45-3
    2(25-14-10-8-11-15-25)34(
    50)40(54)58-27-20-44(55)3
    7(59-39(53)26-16-12-9-13-
    17-26)35-42(6,36(51)33(49
    )31(23(27)2)41(44,4)5)28(
    47)19-29-43(35,21-57-29)6
    0-24(3)46/h8-17,27-29,32-
    35,37,47,49-50,55H,1,18-2
    1H2,2-7H3,(H,45,52)/t27-,
    28-,29+,32-,33+,34+,35-,3
    7-,42+,43-,44+/m0/s1;
    LSUIIGXGCDUDML-WZVPYQMASA-N    		 CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1
    OC(=O)C(C(c5ccccc5)NC(=O)C(=C)CC(=O)OC)O
    )O)OC(=O)c6ccccc6)(CO4)OC(=O)C)O)C)O; CO
    C(=O)CC(=C)C(=O)N[C@H]([C@@H](O)C(=O)O[C
    @H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H
    ]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(C
    )=O)C(=O)[C@H](O)C(=C1C)C2(C)C)c6ccccc6;
    CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[
    C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O
    C(=O)[C@@H]([C@H](c5ccccc5)NC(=O)C(=C)CC
    (=O)OC)O)O)OC(=O)c6ccccc6)(CO4)OC(=O)C)O
    )C)O; COC(=O)CC(=C)C(=O)N[CH]([CH](O)C(=
    O)O[CH]1C[C]2(O)[CH](OC(=O)c3ccccc3)[CH]
    4[C](C)([CH](O)C[CH]5OC[C]45OC(C)=O)C(=O
    )[CH](O)C(=C1C)C2(C)C)c6ccccc6    		 [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-[(4-methoxy-2-methylidene-4-oxidanylidene-butanoyl)amino]-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate
    35180 R43 2 C23 H20 Cl N5 O3 S InChI=1S/C23H20ClN5O3S/c2
    4-18-6-5-17-13-29(33(31,3
    2)28-11-15(8-25)12-28)14-
    21(20(17)7-18)23(30)27-22
    -10-26-9-16-3-1-2-4-19(16
    )22/h1-7,9-10,15,21H,11-1
    4H2,(H,27,30)/t21-/m1/s1;
    JMLGBOOPVUWCHB-OAQYLSRUSA-N    		 Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2
    c1)[S](=O)(=O)N5CC(C5)C#N; N#CC1CN(C1)S(
    =O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2
    ccccc21; c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c
    3cc(cc4)Cl)S(=O)(=O)N5CC(C5)C#N; Clc1ccc
    2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S
    ](=O)(=O)N5CC(C5)C#N; c1ccc2c(c1)cncc2NC
    (=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)N5
    CC(C5)C#N    		 (4S)-6-chloro-2-(3-cyanoazetidine-1-sulfonyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35181 R44
    CHEMBL4640002    		 2 C25 H23 Cl N4 O4 S InChI=1S/C25H23ClN4O4S/c2
    6-15-9-14-10-20(25(33)29-
    7-5-27-6-8-29)34-23(14)18
    (11-15)17-3-4-28-19-12-16
    (35-24(17)19)13-30-21(31)
    1-2-22(30)32/h3-4,9,11-12
    ,20,27H,1-2,5-8,10,13H2/t
    20-/m1/s1;
    HDYYKIHPDVFOOZ-HXUWFJFHSA-N    		 Clc1cc2C[C@@H](Oc2c(c1)c3ccnc4cc(CN5C(=O
    )CCC5=O)sc34)C(=O)N6CCNCC6; Clc1cc2C[CH]
    (Oc2c(c1)c3ccnc4cc(CN5C(=O)CCC5=O)sc34)C
    (=O)N6CCNCC6; c1cnc2cc(sc2c1c3cc(cc4c3OC
    (C4)C(=O)N5CCNCC5)Cl)CN6C(=O)CCC6=O; c1c
    nc2cc(sc2c1c3cc(cc4c3O[C@H](C4)C(=O)N5CC
    NCC5)Cl)CN6C(=O)CCC6=O; c1(Cl)cc(c2c(c1)
    CC(O2)C(N3CCNCC3)=O)c5ccnc6cc(CN4C(=O)CC
    C4=O)sc56    		 1-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)-1H-pyrrole-2,5-dione
    35182 R45
    CHEMBL2316256
    ZINC000095595470    		 1 C29 H32 Br N4 O10 P InChI=1S/C29H32BrN4O10P/c
    30-19-6-8-21(9-7-19)45(42
    ,43)16-18(14-20-15-24(34-
    44-20)17-4-2-1-3-5-17)28(
    40)33-23(11-13-26(37)38)2
    9(41)32-22(27(31)39)10-12
    -25(35)36/h1-9,15,18,22-2
    3H,10-14,16H2,(H2,31,39)(
    H,32,41)(H,33,40)(H,35,36
    )(H,37,38)(H,42,43)/t18-,
    22+,23+/m1/s1;
    RXBMEHOLQJITJI-LEOXJPRUSA-N    		 O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)C(CP(=O)(
    O)c1ccc(Br)cc1)Cc3onc(c2ccccc2)c3)CCC(=O
    )O; c1ccc(cc1)c2cc(on2)CC(CP(=O)(c3ccc(c
    c3)Br)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)
    O)C(=O)N; NC(=O)[CH](CCC(O)=O)NC(=O)[CH]
    (CCC(O)=O)NC(=O)[CH](Cc1onc(c1)c2ccccc2)
    C[P](O)(=O)c3ccc(Br)cc3; NC(=O)[C@H](CCC
    (O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C
    c1onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc
    3; c1ccc(cc1)c2cc(on2)C[C@H](CP(=O)(c3cc
    c(cc3)Br)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[
    C@@H](CCC(=O)O)C(=O)N    		 N-{(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alpha-glutamyl-L-al pha-glutamine;
    RXP470A
    35183 R46
    CHEMBL294809
    ZINC000013519697    		 3 C23 H27 Br N2 O S InChI=1S/C23H27BrN2OS/c1-
    3-14-26(2)15-6-4-5-7-16-2
    7-20-11-8-18(9-12-20)23-2
    1-13-10-19(24)17-22(21)28
    -25-23/h3,8-13,17H,1,4-7,
    14-16H2,2H3;
    ZHDHSBKTLRLUCQ-UHFFFAOYSA-N    		 CN(CCCCCCOc1ccc(cc1)c2c3ccc(cc3sn2)Br)CC
    =C; C[N@@](CCCCCCOc1ccc(cc1)c2c3ccc(cc3s
    n2)Br)CC=C; CN(CCCCCCOc1ccc(cc1)c2nsc3cc
    (Br)ccc23)CC=C; Brc3ccc1c(snc1c2ccc(OCCC
    CCCN(C\C=C)C)cc2)c3    		 N-{6-[4-(6-BROMO-1,2-BENZISOTHIAZOL-3-YL)PHENOXY]HEXYL}-N-METHYL-2-PROPEN-1-AMINE
    35184 R47
    CHEMBL507420
    ZINC000095540503    		 7 C35 H35 Br Cl N4 O10 P InChI=1S/C35H35BrClN4O10P
    /c36-24-8-10-27(11-9-24)5
    2(49,50)19-23(34(47)40-29
    (13-15-32(44)45)35(48)39-
    28(33(38)46)12-14-31(42)4
    3)17-26-18-30(41-51-26)21
    -6-4-20(5-7-21)22-2-1-3-2
    5(37)16-22/h1-11,16,18,23
    ,28-29H,12-15,17,19H2,(H2
    ,38,46)(H,39,48)(H,40,47)
    (H,42,43)(H,44,45)(H,49,5
    0)/t23-,28+,29+/m1/s1;
    PTUCPHGSAFOJAU-MGONOCMRSA-N    		 O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)C(CP(=O)(
    O)c1ccc(Br)cc1)Cc4onc(c3ccc(c2cccc(Cl)c2
    )cc3)c4)CCC(=O)O; c1cc(cc(c1)Cl)c2ccc(cc
    2)c3cc(on3)C[C@H](CP(=O)(c4ccc(cc4)Br)O)
    C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=
    O)O)C(=O)N; NC(=O)[CH](CCC(O)=O)NC(=O)[C
    H](CCC(O)=O)NC(=O)[CH](Cc1onc(c1)c2ccc(c
    c2)c3cccc(Cl)c3)C[P](O)(=O)c4ccc(Br)cc4;
    c1cc(cc(c1)Cl)c2ccc(cc2)c3cc(on3)CC(CP(
    =O)(c4ccc(cc4)Br)O)C(=O)NC(CCC(=O)O)C(=O
    )NC(CCC(=O)O)C(=O)N; NC(=O)[C@H](CCC(O)=
    O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1on
    c(c1)c2ccc(cc2)c3cccc(Cl)c3)C[P](O)(=O)c
    4ccc(Br)cc4    		 N-[(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-alpha-glutamyl-L-alpha-glutamine;
    RXP470.1
    35185 R48
    CHEMBL569943
    ZINC000039273500    		 2 C29 H30 N8 O InChI=1S/C29H30N8O/c1-18-
    8-11-22(12-9-18)37-26(16-
    25(36-37)29(2,3)4)35-28(3
    8)34-21-7-5-6-20(15-21)33
    -27-23-14-19(30)10-13-24(
    23)31-17-32-27/h5-17H,30H
    2,1-4H3,(H,31,32,33)(H2,3
    4,35,38);
    NTLVXUKPLVSAJT-UHFFFAOYSA-N    		 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3c
    ccc(c3)Nc4c5cc(ccc5ncn4)N; Cc1ccc(cc1)n2
    nc(cc2NC(=O)Nc3cccc(Nc4ncnc5ccc(N)cc45)c
    3)C(C)(C)C; O=C(Nc3cccc(Nc2ncnc1c2cc(N)c
    c1)c3)Nc5cc(nn5c4ccc(cc4)C)C(C)(C)C    		 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea;
    1-(3-(6-aminoquinazolin-4-ylamino)phenyl)-3-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
    35186 R49
    CHEMBL570904
    ZINC000045260236    		 1 C30 H31 N7 O InChI=1S/C30H31N7O/c1-19-
    6-5-7-23(16-19)37-28(18-2
    7(36-37)30(2,3)4)35-29(38
    )34-22-11-9-21(10-12-22)3
    3-26-14-15-32-25-13-8-20(
    31)17-24(25)26/h5-18H,31H
    2,1-4H3,(H,32,33)(H2,34,3
    5,38);
    MKHUGLZLKVCOGF-UHFFFAOYSA-N    		 O=C(Nc3ccc(Nc1c2cc(N)ccc2ncc1)cc3)Nc5cc(
    nn5c4cccc(c4)C)C(C)(C)C; Cc1cccc(c1)n2c(
    cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)Nc4ccnc5
    c4cc(cc5)N; Cc1cccc(c1)n2nc(cc2NC(=O)Nc3
    ccc(Nc4ccnc5ccc(N)cc45)cc3)C(C)(C)C    		 1-{4-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea
    35187 R4A 7 C44 H61 N7 O Ru InChI=1S/C24H27N3O.C10H18
    N2.C10H16N2.Ru/c1-27(2)20
    -9-5-10-21(17-20)28-16-4-
    3-7-18-13-15-26-24-22(18)
    12-11-19-8-6-14-25-23(19)
    24;2*1-3-7-11-9(5-1)10-6-
    2-4-8-12-10;/h5-6,8-14,17
    ,22H,3-4,7,15-16H2,1-2H3;
    9-10H,1-8H2;1,5,9-10H,2-4
    ,6-8H2;/q3*-2;+6/t;9-,10?
    ;9?,10-;/m.11./s1;
    LKBNPCYTIAPTEX-RKQPFBAPSA-N    		 CN(C)c1cccc(c1)OCCCCC2=CCN3C4=C5C(=CC=CN
    5[Ru]367(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7C
    CC=C1)C=CC24; CN(C)c1cccc(OCCCCC2=CCN3C4
    =C5N(C=CC=C5C=C[CH]24)[Ru]367(N8CCCC[CH]
    8[CH]9CCCCN69)N%10CCCC[CH]%10[CH]%11C=CC
    CN7%11)c1; O(c1cccc(N(C)C)c1)CCCCC2=CCN8
    C3=C4C(C=CC23)=CC=CN4[Ru]86%11(N7C(C5N6C
    CCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10; CN(
    C)c1cccc(OCCCCC2=CCN3C4=C5N(C=CC=C5C=C[C
    @H]24)[Ru]367(N8CCCC[C@H]8[C@H]9CCCCN69)
    N%10CCCC[C@@H]%10[C@@H]%11C=CCCN7%11)c1    		 BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~]{3-[4-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)BUTOXY]-N,N-DIMETHYLANILINATO(2-)}RUTHENIUM
    35188 R4B
    CHEMBL2316257
    ZINC000095596711    		 1 C31 H31 Br Cl N4 O6 P InChI=1S/C31H31BrClN4O6P/
    c1-18(29(34)38)35-30(39)1
    9(2)36-31(40)23(17-44(41,
    42)27-12-10-24(32)11-13-2
    7)15-26-16-28(37-43-26)21
    -8-6-20(7-9-21)22-4-3-5-2
    5(33)14-22/h3-14,16,18-19
    ,23H,15,17H2,1-2H3,(H2,34
    ,38)(H,35,39)(H,36,40)(H,
    41,42)/t18-,19-,23+/m0/s1;
    LIUMDGLYGBIKBM-SFYKDHMMSA-N    		 CC(C(=O)N)NC(=O)C(C)NC(=O)C(Cc1cc(no1)c2
    ccc(cc2)c3cccc(c3)Cl)CP(=O)(c4ccc(cc4)Br
    )O; C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[
    C@H](Cc1cc(no1)c2ccc(cc2)c3cccc(c3)Cl)CP
    (=O)(c4ccc(cc4)Br)O; C[CH](NC(=O)[CH](C)
    NC(=O)[CH](Cc1onc(c1)c2ccc(cc2)c3cccc(Cl
    )c3)C[P](O)(=O)c4ccc(Br)cc4)C(N)=O; C[C@
    H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1onc(c1)c
    2ccc(cc2)c3cccc(Cl)c3)C[P](O)(=O)c4ccc(B
    r)cc4)C(N)=O; O=C(N)C(NC(=O)C(NC(=O)C(CP
    (=O)(O)c1ccc(Br)cc1)Cc4onc(c3ccc(c2cccc(
    Cl)c2)cc3)c4)C)C    		 N-[(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-a lanyl-L-alaninamide;
    RXP470B
    35189 R4C
    CHEMBL2316258
    ZINC000095595905    		 1 C25 H28 Br N4 O6 P InChI=1S/C25H28BrN4O6P/c1
    -15(23(27)31)28-24(32)16(
    2)29-25(33)18(14-37(34,35
    )21-10-8-19(26)9-11-21)12
    -20-13-22(30-36-20)17-6-4
    -3-5-7-17/h3-11,13,15-16,
    18H,12,14H2,1-2H3,(H2,27,
    31)(H,28,32)(H,29,33)(H,3
    4,35)/t15-,16-,18+/m0/s1;
    HXHLWPVBBLIGJV-XYJFISCASA-N    		 C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1onc(
    c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3)C(N)
    =O; C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[
    C@H](Cc1cc(no1)c2ccccc2)CP(=O)(c3ccc(cc3
    )Br)O; C[CH](NC(=O)[CH](C)NC(=O)[CH](Cc1
    onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3)
    C(N)=O; O=C(N)C(NC(=O)C(NC(=O)C(CP(=O)(O
    )c1ccc(Br)cc1)Cc3onc(c2ccccc2)c3)C)C; CC
    (C(=O)N)NC(=O)C(C)NC(=O)C(Cc1cc(no1)c2cc
    ccc2)CP(=O)(c3ccc(cc3)Br)O    		 N-{(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alanyl-L-alaninamid e;
    RXP470C
    35190 R4D 4 C24 H27 N3 O3 InChI=1S/C24H27N3O3/c1-18
    (15-19-7-3-2-4-8-19)22(28
    )26-13-11-24(30,12-14-26)
    16-27-17-25-21-10-6-5-9-2
    0(21)23(27)29/h2-10,17-18
    ,30H,11-16H2,1H3/t18-/m1/
    s1;
    BAMWYPCZJUTPAE-GOSISDBHSA-N    		 C[CH](Cc1ccccc1)C(=O)N2CCC(O)(CC2)CN3C=N
    c4ccccc4C3=O; C[C@H](Cc1ccccc1)C(=O)N2CC
    C(O)(CC2)CN3C=Nc4ccccc4C3=O; C[C@H](Cc1c
    cccc1)C(=O)N2CCC(CC2)(CN3C=Nc4ccccc4C3=O
    )O; CC(C(=O)N3CCC(O)(CN2C=Nc1c(cccc1)C2=
    O)CC3)Cc4ccccc4; CC(Cc1ccccc1)C(=O)N2CCC
    (CC2)(CN3C=Nc4ccccc4C3=O)O    		 3-({4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one
    35191 R4E
    CHEMBL2414049
    ZINC000096282488    		 2 C14 H18 N2 O InChI=1S/C14H18N2O/c1-2-3
    -4-6-10-9-12-11(14(17)16-
    10)7-5-8-13(12)15/h5,7-9H
    ,2-4,6,15H2,1H3,(H,16,17);
    LHCBLZMUDUKRFG-UHFFFAOYSA-N    		 O=C1c2cccc(c2C=C(N1)CCCCC)N; CCCCCC1=Cc2
    c(cccc2N)C(=O)N1; CCCCCC1=Cc2c(N)cccc2C(
    =O)N1    		 5-amino-3-pentylisoquinolin-1(2H)-one
    35192 R4F
    ZINC000049815776    		 4 C13 H13 N O2 InChI=1S/C13H13NO2/c1-9(2
    )13(16)14-7-10(8-15)11-5-
    3-4-6-12(11)14/h3-9H,1-2H
    3;
    GAZDTEOBGBWWLL-UHFFFAOYSA-N    		 CC(C)C(=O)n1cc(C=O)c2ccccc12; CC(C)C(=O)
    n1cc(C=O)c2ccccc21; CC(C)C(=O)n1cc(c2c1c
    ccc2)C=O    		 1-(2-methylprop-2-enoyl)-1H-indole-3-carbaldehyde, bound form
    35193 R4G
    CHEMBL3526962
    ZINC000033816043    		 2 C20 H20 O9 InChI=1S/C20H20O9/c21-12-
    7-11(8-13(22)9-12)2-1-10-
    3-5-14(6-4-10)28-20-17(25
    )15(23)16(24)18(29-20)19(
    26)27/h1-9,15-18,20-25H,(
    H,26,27)/b2-1+/t15-,16-,1
    7+,18-,20+/m0/s1;
    CDEBVTGYVFHDMA-OTPOQTMVSA-N    		 O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)
    C(O)=O)Oc2ccc(cc2)/C=C/c3cc(O)cc(O)c3; c
    1cc(ccc1/C=C/c2cc(cc(c2)O)O)O[C@H]3[C@@H
    ]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O; c1
    cc(ccc1C=Cc2cc(cc(c2)O)O)OC3C(C(C(C(O3)C
    (=O)O)O)O)O; O[CH]1[CH](O)[CH](O[CH]([CH
    ]1O)C(O)=O)Oc2ccc(cc2)C=Cc3cc(O)cc(O)c3    		 Resveratrol-4'-O-glucuronide
    35194 R4H 3 C27 H34 N6 O3 InChI=1S/C27H34N6O3/c1-27
    (2)24(30-33(26(27)34)21-8
    -6-4-5-7-9-21)20-14-15-22
    (35-3)23(16-20)36-17-18-1
    0-12-19(13-11-18)25-28-31
    -32-29-25/h10-16,21,24,30
    H,4-9,17H2,1-3H3,(H,28,29
    ,31,32)/t24-/m1/s1;
    QTPLHRMVDWVYKA-XMMPIXPASA-N    		 COc1ccc(cc1OCc2ccc(cc2)c3[nH]nnn3)[C@H]4
    NN(C5CCCCCC5)C(=O)C4(C)C; CC1(C(NN(C1=O)
    C2CCCCCC2)c3ccc(c(c3)OCc4ccc(cc4)c5[nH]n
    nn5)OC)C; COc1ccc(cc1OCc2ccc(cc2)c3[nH]n
    nn3)[CH]4NN(C5CCCCCC5)C(=O)C4(C)C    		 2-cycloheptyl-5-[4-methoxy-3-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one
    35195 R4I 1 C29 H30 N4 O2 InChI=1S/C29H30N4O2/c1-3-
    6-22-16-32(18-26(34)33-14
    -13-20-7-4-5-8-25(20)33)1
    7-24-27(21-11-9-19(2)10-1
    2-21)23(15-30)29(35)31-28
    (22)24/h4-5,7-12,22H,3,6,
    13-14,16-18H2,1-2H3,(H,31
    ,35)/t22-/m0/s1;
    TVUOEVCKUGISBU-QFIPXVFZSA-N    		 CCC[C@H]1CN(CC2=C1NC(=O)C(=C2c3ccc(cc3)C
    )C#N)CC(=O)N4CCc5c4cccc5; CCCC1CN(CC2=C1
    NC(=O)C(=C2c3ccc(cc3)C)C#N)CC(=O)N4CCc5c
    4cccc5; CCC[CH]1CN(CC(=O)N2CCc3ccccc23)C
    C4=C1NC(=O)C(=C4c5ccc(C)cc5)C#N; CCC[C@H
    ]1CN(CC(=O)N2CCc3ccccc23)CC4=C1NC(=O)C(=
    C4c5ccc(C)cc5)C#N    		 (8~{S})-6-[2-(2,3-dihydroindol-1-yl)-2-oxidanylidene-ethyl]-4-(4-methylphenyl)-2-oxidanylidene-8-propyl-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
    35196 R4J 2 C23 H23 Cl2 N3 O4 S InChI=1S/C23H23Cl2N3O4S/c
    24-11-23(31,12-29)19-10-1
    7-21(33-19)15(1-2-27-17)1
    6-9-14(25)7-13-8-18(32-20
    (13)16)22(30)28-5-3-26-4-
    6-28/h1-2,7,9-10,18,26,29
    ,31H,3-6,8,11-12H2/t18-,2
    3+/m1/s1;
    QPYNPPDGRISUAE-JPYJTQIMSA-N    		 c4(Cl)cc(c1ccnc2cc(C(CO)(CCl)O)sc12)c3OC
    (Cc3c4)C(N5CCNCC5)=O; c1cnc2cc(sc2c1c3cc
    (cc4c3OC(C4)C(=O)N5CCNCC5)Cl)C(CO)(CCl)O
    ; c1cnc2cc(sc2c1c3cc(cc4c3O[C@H](C4)C(=O
    )N5CCNCC5)Cl)[C@@](CO)(CCl)O; OC[C@@](O)
    (CCl)c1sc2c(c1)nccc2c3cc(Cl)cc4C[C@@H](O
    c34)C(=O)N5CCNCC5; OC[C](O)(CCl)c1sc2c(c
    1)nccc2c3cc(Cl)cc4C[CH](Oc34)C(=O)N5CCNC
    C5    		 [(2R)-5-chloro-7-{2-[(2S)-1-chloro-2,3-dihydroxypropan-2-yl]thieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone
    35197 R4K
    ZINC000098209347    		 0 C11 H12 N2 O5 InChI=1S/C11H12N2O5/c12-7
    (9(15)16)8(14)11(18)5-3-1
    -2-4-6(5)13-10(11)17/h1-4
    ,7-8,14,18H,12H2,(H,13,17
    )(H,15,16)/t7-,8+,11-/m0/
    s1;
    ODFKEYSAXUKLCN-RNSXUZJQSA-N    		 O=C(O)C(N)C(O)C2(O)c1ccccc1NC2=O; c1ccc2
    c(c1)[C@@](C(=O)N2)([C@@H]([C@@H](C(=O)O
    )N)O)O; c1ccc2c(c1)C(C(=O)N2)(C(C(C(=O)O
    )N)O)O; N[CH]([CH](O)[C]1(O)C(=O)Nc2cccc
    c12)C(O)=O; N[C@@H]([C@@H](O)[C@]1(O)C(=
    O)Nc2ccccc12)C(O)=O    		 (2S,3R)-2-azanyl-3-hydroxy-3-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propanoic acid
    35198 R4L
    ZINC000098209348    		 2 C35 H44 N8 O3 InChI=1S/C35H44N8O3/c1-39
    -18-20-41(21-19-39)25-14-
    16-42(17-15-25)33(44)24-1
    2-13-28(31(22-24)46-3)37-
    35-36-23-30-32(38-35)43(2
    6-8-4-5-9-26)29-11-7-6-10
    -27(29)34(45)40(30)2/h6-7
    ,10-13,22-23,25-26H,4-5,8
    -9,14-21H2,1-3H3,(H,36,37
    ,38);
    OXSKLFUMHBJZNS-UHFFFAOYSA-N    		 COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5C
    CCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7; CN
    1CCN(CC1)C2CCN(CC2)C(=O)c3ccc(c(c3)OC)Nc
    4ncc5c(n4)N(c6ccccc6C(=O)N5C)C7CCCC7; O=
    C2c7ccccc7N(c1nc(ncc1N2C)Nc3ccc(cc3OC)C(
    =O)N5CCC(N4CCN(CC4)C)CC5)C6CCCC6    		 11-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one
    35199 R4M
    ZINC000095920546    		 1 C21 H26 O2 InChI=1S/C21H26O2/c1-15(7
    -6-8-16(2)14-21(22)23)13-
    18-12-11-17(3)19-9-4-5-10
    -20(18)19/h4-5,7,9-10,13-
    14,17H,6,8,11-12H2,1-3H3,
    (H,22,23)/b15-7-,16-14+,1
    8-13+/t17-/m1/s1;
    ONGGGDPVQXADCB-RGZUUTACSA-N    		 C[C@@H]1CC/C(=C\C(=C/CC/C(=C/C(=O)O)/C)\
    C)/c2c1cccc2; O=C(O)\C=C(/C)CC/C=C(\C=C2
    \c1c(cccc1)C(CC2)C)C; CC1CCC(=CC(=CCCC(=
    CC(=O)O)C)C)c2c1cccc2; C[CH]1CCC(=CC(C)=
    CCCC(C)=CC(O)=O)c2ccccc12; C[C@@H]1CC\C(
    =C/C(C)=C\CC/C(C)=C/C(O)=O)c2ccccc12    		 (2E,6Z,8E)-3,7-dimethyl-8-[(4R)-4-methyl-3,4-dihydronaphthalen-1(2H)-ylidene]octa-2,6-dienoic acid
    35200 R4N
    ZINC000230472211    		 1 C25 H21 Cl N2 O4 S InChI=1S/C25H21ClN2O4S/c2
    6-18-5-3-4-16(10-18)13-28
    -20-11-17(8-9-23(20)33-15
    -24(28)29)25(30)27-12-19-
    14-31-21-6-1-2-7-22(21)32
    -19/h1-11,19H,12-15H2,(H,
    27,30)/t19-/m0/s1;
    JDJXOOKBURTXCO-IBGZPJMESA-N    		 Clc1cccc(CN2C(=O)CSc3ccc(cc23)C(=O)NC[C@
    H]4COc5ccccc5O4)c1; Clc1cccc(CN2C(=O)CSc
    3ccc(cc23)C(=O)NC[CH]4COc5ccccc5O4)c1; c
    1ccc2c(c1)OCC(O2)CNC(=O)c3ccc4c(c3)N(C(=
    O)CS4)Cc5cccc(c5)Cl; c1ccc2c(c1)OC[C@@H]
    (O2)CNC(=O)c3ccc4c(c3)N(C(=O)CS4)Cc5cccc
    (c5)Cl    		 4-[(3-chlorophenyl)methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-oxidanylidene-1,4-benzothiazine-6-carboxamide
    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).

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