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  • 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 ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    34201
    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
    34202
    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
    34203
    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
    34204
    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
    34205
    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
    34206
    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
    34207
    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
    34208
    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
    34209
    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
    34210
    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
    34211
    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
    34212
    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
    34213
    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
    34214
    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)
    34215
    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
    34216
    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
    34217
    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
    34218
    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
    34219
    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
    34220
    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
    34221
    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
    34222
    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
    34223
    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
    34224
    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
    34225
    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
    34226
    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
    34227
    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
    34228
    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
    34229
    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
    34230
    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
    34231
    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
    34232
    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
    34233
    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
    34234
    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
    34235
    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
    34236
    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
    34237
    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
    34238
    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
    34239
    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
    34240
    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+
    34241
    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
    34242
    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
    34243
    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
    34244
    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
    34245
    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
    34246
    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
    34247
    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
    34248
    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
    34249
    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
    34250
    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
    34251
    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
    34252
    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
    34253
    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
    34254
    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
    34255
    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
    34256
    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
    34257
    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
    34258
    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
    34259
    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
    34260
    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
    34261
    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
    34262
    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
    34263
    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
    34264
    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
    34265
    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
    34266
    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
    34267
    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)
    34268
    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
    34269
    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
    34270
    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
    34271
    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
    34272
    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
    34273
    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)
    34274
    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
    34275
    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
    34276
    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
    34277
    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
    34278
    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
    34279
    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
    34280
    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
    34281
    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
    34282
    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
    34283
    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
    34284
    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
    34285
    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
    34286
    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
    34287
    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
    34288
    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
    34289
    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
    34290
    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
    34291
    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
    34292
    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
    34293
    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
    34294
    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
    34295
    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
    34296
    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
    34297
    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
    34298
    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
    34299
    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
    34300
    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
    34301
    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
    34302
    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
    34303
    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
    34304
    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
    34305
    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
    34306
    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
    34307
    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
    34308
    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
    34309
    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
    34310
    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
    34311
    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
    34312
    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
    34313
    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
    34314
    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
    34315
    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
    34316
    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
    34317
    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
    34318
    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
    34319
    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
    34320
    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
    34321
    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
    34322
    R4D    		 2 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
    34323
    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
    34324
    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
    34325
    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
    34326
    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
    34327
    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
    34328
    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
    34329
    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
    34330
    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
    34331
    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
    34332
    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
    34333
    R4O
    CHEMBL1904815
    ZINC000001532076    		 7 C12 H13 N5 O6 S2 InChI=1S/C12H13N5O6S2/c1-
    6-13-10(16-12(14-6)23-3)1
    5-11(19)17-25(20,21)7-4-5
    -24-8(7)9(18)22-2/h4-5H,1
    -3H3,(H2,13,14,15,16,17,1
    9);
    AHTPATJNIAFOLR-UHFFFAOYSA-N    		 Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccsc2C(
    =O)OC; COC(=O)c1sccc1[S](=O)(=O)NC(=O)Nc
    2nc(C)nc(OC)n2    		 methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate;
    Thifensulfuron-methyl
    34334
    R4P    		 1 C21 H17 N3 O2 InChI=1S/C21H17N3O2/c1-13
    -5-3-4-6-17(13)15-9-7-14(
    8-10-15)16-11-18(21(25)26
    )20-19(12-16)22-23-24(20)
    2/h3-12H,1-2H3,(H,25,26);
    GSBZRCGZLMBSNY-UHFFFAOYSA-N    		 Cc1ccccc1c2ccc(cc2)c3cc(c4c(c3)nnn4C)C(=
    O)O; Cn1nnc2cc(cc(C(O)=O)c12)c3ccc(cc3)c
    4ccccc4C; c1(cc(cc2c1n(C)nn2)c3ccc(cc3)c
    4c(cccc4)C)C(=O)O    		 1-methyl-5-(2'-methyl[1,1'-biphenyl]-4-yl)-1H-benzotriazole-7-carboxylic acid
    34335
    R4Q    		 1 C24 H21 Cl F N O6 InChI=1S/C24H21ClFNO6/c1-
    13(23(29)27-8-2-3-14(12-2
    7)24(30)31)32-16-5-7-18-1
    9(11-22(28)33-21(18)10-16
    )17-6-4-15(26)9-20(17)25/
    h4-7,9-11,13-14H,2-3,8,12
    H2,1H3,(H,30,31)/t13-,14-
    /m1/s1;
    PFEKWBKJUBCXDT-ZIAGYGMSSA-N    		 CC(C(=O)N1CCCC(C1)C(=O)O)Oc2ccc3c(c2)OC(
    =O)C=C3c4ccc(cc4Cl)F; C[C@@H](Oc1ccc2c(O
    C(=O)C=C2c3ccc(F)cc3Cl)c1)C(=O)N4CCC[C@H
    ](C4)C(O)=O; C[C@H](C(=O)N1CCC[C@H](C1)C
    (=O)O)Oc2ccc3c(c2)OC(=O)C=C3c4ccc(cc4Cl)
    F; C[CH](Oc1ccc2c(OC(=O)C=C2c3ccc(F)cc3C
    l)c1)C(=O)N4CCC[CH](C4)C(O)=O    		 (3~{R})-1-[(2~{R})-2-[4-(2-chloranyl-4-fluoranyl-phenyl)-2-oxidanylidene-chromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
    34336
    R4R    		 1 C24 H27 N3 O2 InChI=1S/C24H27N3O2/c1-17
    (2)24(29)27-15-19(16-28)2
    3-21(5-4-6-22(23)27)18-7-
    9-20(10-8-18)26-13-11-25(
    3)12-14-26/h4-10,15-17H,1
    1-14H2,1-3H3;
    UKTLOAMGFGATOJ-UHFFFAOYSA-N    		 CC(C)C(=O)n1cc(C=O)c2c1cccc2c3ccc(cc3)N4
    CCN(C)CC4; CC(C)C(=O)n1cc(c2c1cccc2c3ccc
    (cc3)N4CCN(CC4)C)C=O; CN1CCN(CC1)c1ccc(c
    c1)c1cccc2n(cc(C=O)c21)C(=O)C(C)C    		 4-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-methylprop-2-enoyl)-1H-indole-3-carbaldehyde, bound form
    34337
    R4S
    CHEMBL4640981    		 2 C18 H22 F N7 O2 InChI=1S/C18H22FN7O2/c19-
    14-7-20-17(22-13-6-21-26(
    9-13)3-4-27)23-15(14)25-8
    -12-5-18(12,10-25)24-16(2
    8)11-1-2-11/h6-7,9,11-12,
    27H,1-5,8,10H2,(H,24,28)(
    H,20,22,23)/t12-,18-/m1/s
    1;
    GYRPAYDYHMZXQT-KZULUSFZSA-N    		 n1cc(cn1CCO)Nc2ncc(c(n2)N3CC4C(C3)(C4)NC
    (C5CC5)=O)F; c1c(cn(n1)CCO)Nc2ncc(c(n2)N
    3C[C@H]4C[C@]4(C3)NC(=O)C5CC5)F; OCCn1cc
    (Nc2ncc(F)c(n2)N3C[CH]4C[C]4(C3)NC(=O)C5
    CC5)cn1; OCCn1cc(Nc2ncc(F)c(n2)N3C[C@H]4
    C[C@]4(C3)NC(=O)C5CC5)cn1; c1c(cn(n1)CCO
    )Nc2ncc(c(n2)N3CC4CC4(C3)NC(=O)C5CC5)F    		 N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide
    34338
    R4T
    CHEMBL5076132    		 1 C20 H24 F2 N10 O8 P2 S2 InChI=1S/C20H22F2N10O8P2S
    2/c21-9-13-7(37-19(9)31-5
    -29-11-15(23)25-3-27-17(1
    1)31)1-35-41(33,43)40-14-
    8(2-36-42(34,44)39-13)38-
    20(10(14)22)32-6-30-12-16
    (24)26-4-28-18(12)32/h3-1
    0,13-14,19-20H,1-2H2,(H,3
    3,43)(H,34,44)(H2,23,25,2
    7)(H2,24,26,28)/t7-,8-,9-
    ,10-,13-,14-,19-,20-,41-,
    42-/m1/s1;
    IAOSONHXVQMOMS-WLDRUBBVSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5
    C(COP(=O)(O4)S)OC(C5F)n6cnc7c6ncnc7[NH3+
    ])S)F)[NH3+]; c1nc(c2c(n1)n(cn2)[C@H]3[C
    @@H]([C@H]4[C@H](O3)CO[P@](=O)(O[C@@H]5[
    C@@H](CO[P@](=O)(O4)S)O[C@H]([C@@H]5F)n6
    cnc7c6ncnc7[NH3+])S)F)[NH3+]; [NH3+]c1nc
    nc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](S)(=O)O
    [C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P@](S)(
    =O)O[C@H]4[C@H]3F)n6cnc7c([NH3+])ncnc67;
    [NH3+]c1ncnc2n(cnc12)[CH]3O[CH]4CO[P](S
    )(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](S)(=O
    )O[CH]4[CH]3F)n6cnc7c([NH3+])ncnc67    		 9-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine
    34339
    R4U    		 1 C11 H16 N6 InChI=1S/C11H16N6/c12-11-
    15-9(8-6-13-17-10(8)16-11
    )14-7-4-2-1-3-5-7/h6-7H,1
    -5H2,(H4,12,13,14,15,16,1
    7);
    IQIULFHBHXKBGP-UHFFFAOYSA-N    		 Nc1nc(NC2CCCCC2)c3c[nH]nc3n1; c1c2c(nc(n
    c2NC3CCCCC3)N)n[nH]1    		 ~{N}4-cyclohexyl-2~{H}-pyrazolo[3,4-d]pyrimidine-4,6-diamine
    34340
    R4V
    CHEMBL4635625    		 1 C18 H20 F3 N7 O InChI=1S/C18H20F3N7O/c1-9
    -12-7-28(8-17(9,12)26-15(
    29)11-3-18(11,20)21)14-13
    (19)5-22-16(25-14)24-10-4
    -23-27(2)6-10/h4-6,9,11-1
    2H,3,7-8H2,1-2H3,(H,26,29
    )(H,22,24,25)/t9-,11+,12+
    ,17+/m1/s1;
    VFTQZQGHFFDMQS-RSNHQYPWSA-N    		 CC1C2C1(CN(C2)c3c(cnc(n3)Nc4cnn(c4)C)F)N
    C(=O)C5CC5(F)F; n1c(ncc(c1N3CC2C(C2C)(C3
    )NC(C4C(F)(C4)F)=O)F)Nc5cn(nc5)C; C[C@@H
    ]1[C@H]2[C@@]1(CN(C2)c3c(cnc(n3)Nc4cnn(c
    4)C)F)NC(=O)[C@@H]5CC5(F)F; C[C@@H]1[C@@
    H]2CN(C[C@]12NC(=O)[C@@H]3CC3(F)F)c4nc(N
    c5cnn(C)c5)ncc4F; C[CH]1[CH]2CN(C[C]12NC
    (=O)[CH]3CC3(F)F)c4nc(Nc5cnn(C)c5)ncc4F    		 (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
    34341
    R4W
    ZINC000002560633    		 2 C3 H8 O2 S InChI=1S/C3H8O2S/c1-3-6(2
    ,4)5/h3H2,1-2H3;
    YBJCDTIWNDBNTM-UHFFFAOYSA-N    		 CCS(=O)(=O)C; CC[S](C)(=O)=O 1-methylsulfonylethane;
    trans-3,4-dihydroxysulfolane;
    ethyl methyl sulfone
    34342
    R4X    		 2 C22 H21 Cl N4 O3 S InChI=1S/C22H21ClN4O3S/c2
    3-17-7-6-16-13-27(31(29,3
    0)26-8-3-9-26)14-20(19(16
    )10-17)22(28)25-21-12-24-
    11-15-4-1-2-5-18(15)21/h1
    -2,4-7,10-12,20H,3,8-9,13
    -14H2,(H,25,28)/t20-/m1/s
    1;
    DAHOAXWCUDTPIS-HXUWFJFHSA-N    		 c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(
    cc4)Cl)S(=O)(=O)N5CCC5; c1ccc2c(c1)cncc2
    NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)N5CCC
    5; Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34
    )c2c1)[S](=O)(=O)N5CCC5; Clc1ccc2CN(C[C@
    @H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O
    )N5CCC5; O=S(=O)(N1CCC1)N1Cc2ccc(Cl)cc2C
    (C1)C(=O)Nc1cncc2ccccc21    		 (4S)-2-(azetidine-1-sulfonyl)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    34343
    R4Y
    CHEMBL4638906    		 1 C19 H21 F N8 O2 InChI=1S/C19H21FN8O2/c20-
    15-7-22-18(24-13-6-23-28(
    9-13)1-2-29)25-16(15)27-8
    -12-4-19(12,10-27)26-17(3
    0)14-3-11(14)5-21/h6-7,9,
    11-12,14,29H,1-4,8,10H2,(
    H,26,30)(H,22,24,25)/t11-
    ,12-,14+,19-/m1/s1;
    OCNRQCROIYCWQL-NTHKCUKCSA-N    		 c1c(cn(n1)CCO)Nc2ncc(c(n2)N3CC4CC4(C3)NC
    (=O)C5CC5C#N)F; OCCn1cc(Nc2ncc(F)c(n2)N3
    C[CH]4C[C]4(C3)NC(=O)[CH]5C[CH]5C#N)cn1;
    c1c(cn(n1)CCO)Nc2ncc(c(n2)N3C[C@H]4C[C@
    ]4(C3)NC(=O)[C@H]5C[C@@H]5C#N)F; N(c1cnn
    (CCO)c1)c2nc(c(cn2)F)N4CC3C(C3)(C4)NC(C5
    C(C#N)C5)=O; OCCn1cc(Nc2ncc(F)c(n2)N3C[C
    @H]4C[C@]4(C3)NC(=O)[C@H]5C[C@@H]5C#N)cn
    1    		 (1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
    34344
    R4Z    		 2 C12 H10 O3 InChI=1S/C12H10O3/c1-2-7-
    5-9-8(3-4-11(9)13)10(6-7)
    12(14)15/h3-6H,2H2,1H3,(H
    ,14,15);
    XWFSVEPQDLTABF-UHFFFAOYSA-N    		 CCc1cc(C(O)=O)c2C=CC(=O)c2c1; CCc1cc2c(c
    (c1)C(=O)O)C=CC2=O    		 6-ethyl-1-oxidanylidene-indene-4-carboxylic acid
    34345
    R50    		 1 C22 H25 N3 O InChI=1S/C22H25N3O/c1-14(
    2)22(26)25-12-15(3)21-19(
    10-23-11-20(21)25)17-5-6-
    18-13-24(4)8-7-16(18)9-17
    /h5-6,9-12,14H,7-8,13H2,1
    -4H3;
    LCCGCNQOVLMABP-UHFFFAOYSA-N    		 CC(C)C(=O)n1cc(C)c2c1cncc2c1ccc2CN(C)CCc
    2c1; CC(C)C(=O)n1cc(C)c2c1cncc2c3ccc4CN(
    C)CCc4c3; Cc1cn(c2c1c(cnc2)c3ccc4c(c3)CC
    N(C4)C)C(=O)C(C)C    		 2-methyl-1-[(4P)-3-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl]prop-2-en-1-one, bound form
    34346
    R51    		 0 C5 H11 O8 P InChI=1/C5H11O8P/c6-1-3(7
    )5(9)4(8)2-13-14(10,11)12
    /h1,3-5,7-9H,2H2,(H2,10,1
    1,12)/t3-,4+,5-/m0/s1/f/h
    10-11H;
    PPQRONHOSHZGFQ-UYXRDBCVDR    		 C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)(O)O
    ; O=P(O)(O)OCC(O)C(O)C(O)C=O; O[C@H](CO[
    P](O)(O)=O)[C@@H](O)[C@@H](O)C=O; O[CH](
    CO[P](O)(O)=O)[CH](O)[CH](O)C=O; C(C(C(C
    (C=O)O)O)O)OP(=O)(O)O    		 5-O-phosphono-D-ribose
    34347
    R52
    DB02053
    ZINC000022116391    		 17 C5 H11 O8 P InChI=1S/C5H11O8P/c6-1-3(
    7)5(9)4(8)2-13-14(10,11)1
    2/h1,3-5,7-9H,2H2,(H2,10,
    11,12)/t3-,4+,5-/m0/s1;
    PPQRONHOSHZGFQ-LMVFSUKVSA-N    		 C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)(O)O
    ; O=P(O)(O)OCC(O)C(O)C(O)C=O; O[C@H](CO[
    P](O)(O)=O)[C@@H](O)[C@@H](O)C=O; O[CH](
    CO[P](O)(O)=O)[CH](O)[CH](O)C=O; C(C(C(C
    (C=O)O)O)O)OP(=O)(O)O    		 5-O-phosphono-D-ribose
    34348
    R53
    CHEMBL5288212    		 1 C18 H16 Cl2 N4 O4 S InChI=1S/C18H16Cl2N4O4S/c
    1-8-12(19)13(20)15(21-8)1
    6(25)23-18-22-14-10(24-2-
    4-28-5-3-24)6-9(17(26)27)
    7-11(14)29-18/h6-7,21H,2-
    5H2,1H3,(H,26,27)(H,22,23
    ,25);
    XMRMYIYEEWALOZ-UHFFFAOYSA-N    		 Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=
    O)O)N4CCOCC4)Cl)Cl; Cc1[nH]c(C(=O)Nc2sc3
    cc(cc(N4CCOCC4)c3n2)C(O)=O)c(Cl)c1Cl    		 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-morpholin-4-yl-1,3-benzothiazole-6-carboxylic acid
    34349
    R54    		 0 C29 H33 N O2 InChI=1S/C29H33NO2/c1-21-
    6-5-17-30(21)18-19-32-26-
    13-9-23(10-14-26)29-27(22
    -7-3-2-4-8-22)15-11-24-20
    -25(31)12-16-28(24)29/h2-
    4,7-10,12-14,16,20-21,27,
    29,31H,5-6,11,15,17-19H2,
    1H3/t21-,27+,29-/m0/s1;
    MMWIJVMRMZLIPV-PEXXQYNDSA-N    		 C[C@H]1CCCN1CCOc2ccc(cc2)[C@H]3[C@H](CCc
    4cc(O)ccc34)c5ccccc5; CC1CCCN1CCOc2ccc(c
    c2)C4c3ccc(O)cc3CCC4c5ccccc5; C[C@H]1CCC
    N1CCOc2ccc(cc2)[C@@H]3c4ccc(cc4CC[C@@H]3
    c5ccccc5)O; C[CH]1CCCN1CCOc2ccc(cc2)[CH]
    3[CH](CCc4cc(O)ccc34)c5ccccc5; CC1CCCN1C
    COc2ccc(cc2)C3c4ccc(cc4CCC3c5ccccc5)O    		 (5R,6S)-5-(4-{2-[(2S)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
    34350
    R55
    CHEMBL1188712
    ZINC000014948586    		 1 C33 H39 N5 O4 InChI=1S/C33H39N5O4/c1-33
    (2)13-18-38(19-14-33)25-9
    -10-29(39)26(20-25)30(40)
    22-5-7-23(8-6-22)31(41)36
    -27-4-3-15-35-21-28(27)37
    -32(42)24-11-16-34-17-12-
    24/h5-12,16-17,20,27-28,3
    5,39H,3-4,13-15,18-19,21H
    2,1-2H3,(H,36,41)(H,37,42
    )/t27-,28-/m1/s1;
    YGHLZBJWLNYECG-VSGBNLITSA-N    		 CC1(C)CCN(CC1)c2ccc(O)c(c2)C(=O)c3ccc(cc
    3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5
    ; CC1(C)CCN(CC1)c2ccc(O)c(c2)C(=O)c3ccc(
    cc3)C(=O)N[CH]4CCCNC[CH]4NC(=O)c5ccncc5;
    CC1(CCN(CC1)c2ccc(c(c2)C(=O)c3ccc(cc3)C
    (=O)NC4CCCNCC4NC(=O)c5ccncc5)O)C; O=C(c1
    ccncc1)NC5CNCCCC5NC(=O)c2ccc(cc2)C(=O)c3
    cc(ccc3O)N4CCC(CC4)(C)C; CC1(CCN(CC1)c2c
    cc(c(c2)C(=O)c3ccc(cc3)C(=O)N[C@@H]4CCCN
    C[C@H]4NC(=O)c5ccncc5)O)C    		 N-[4-({4-[5-(4,4-DIMETHYLPIPERIDIN-1-YL)-2-HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE
    34351
    R56
    CHEMBL1180303
    ZINC000003832085    		 2 C19 H28 N6 O4 S2 InChI=1S/C19H28N6O4S2/c20
    -19(21)23-10-4-9-22-17(26
    )15-11-30-16-8-7-14(18(27
    )25(15)16)24-31(28,29)12-
    13-5-2-1-3-6-13/h1-3,5-6,
    14-16,24H,4,7-12H2,(H,22,
    26)(H4,20,21,23)/t14-,15+
    ,16+/m1/s1;
    SOIIHESTBYNJRH-PMPSAXMXSA-N    		 c1ccc(cc1)CS(=O)(=O)N[C@@H]2CC[C@H]3N(C2
    =O)[C@@H](CS3)C(=O)NCCCNC(=N)N; NC(=N)NC
    CCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](N[S](=O)
    (=O)Cc3ccccc3)C(=O)N12; O=S(=O)(NC2C(=O)
    N1C(SCC1C(=O)NCCCNC(=[N@H])N)CC2)Cc3cccc
    c3; NC(=N)NCCCNC(=O)[CH]1CS[CH]2CC[CH](N
    [S](=O)(=O)Cc3ccccc3)C(=O)N12; c1ccc(cc1
    )CS(=O)(=O)NC2CCC3N(C2=O)C(CS3)C(=O)NCCC
    NC(=N)N    		 5-OXO-6-PHENYLMETHANESULFONYLAMINO-HEXAHYDRO-THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID (3-GUANIDINO-PROPYL)-AMIDE
    34352
    R57
    CHEMBL4444439
    ZINC000219657046    		 2 C18 H13 F4 N3 O3 InChI=1S/C18H13F4N3O3/c1-
    28-14-5-2-9(6-11(14)19)8-
    23-16-15(17(26)27)24-12-4
    -3-10(18(20,21)22)7-13(12
    )25-16/h2-7H,8H2,1H3,(H,2
    3,25)(H,26,27);
    JKKOLPWDKQDVJE-UHFFFAOYSA-N    		 FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(
    OC)c(F)c3; COc1ccc(CNc2nc3cc(ccc3nc2C(O)
    =O)C(F)(F)F)cc1F; COc1ccc(cc1F)CNc2c(nc3
    ccc(cc3n2)C(F)(F)F)C(=O)O    		 3-[(3-fluoro-4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
    34353
    R58
    CHEMBL4453294
    ZINC000219656949    		 2 C19 H16 F3 N3 O3 InChI=1S/C19H16F3N3O3/c1-
    2-28-13-6-3-11(4-7-13)10-
    23-17-16(18(26)27)24-14-8
    -5-12(19(20,21)22)9-15(14
    )25-17/h3-9H,2,10H2,1H3,(
    H,23,25)(H,26,27);
    GGCSQMNZKHRBJW-UHFFFAOYSA-N    		 CCOc1ccc(CNc2nc3cc(ccc3nc2C(O)=O)C(F)(F)
    F)cc1; CCOc1ccc(cc1)CNc2c(nc3ccc(cc3n2)C
    (F)(F)F)C(=O)O; FC(F)(F)c1cc2nc(c(nc2cc1
    )C(=O)O)NCc3ccc(OCC)cc3    		 3-[(4-ethoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
    34354
    R59
    CHEMBL4169182    		 2 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-RNCFNFMXSA-N    		 CC(CS)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O;
    C[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2
    )C(=O)O; C[C@H](CS)C(=O)N[C@@H](Cc1c[nH]
    c2ccccc12)C(O)=O; C[CH](CS)C(=O)N[CH](Cc
    1c[nH]c2ccccc12)C(O)=O    		 (2~{S})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid
    34355
    R5A    		 1 C45 H61 N7 O Ru InChI=1S/C25H27N3O.C10H18
    N2.C10H16N2.Ru/c1-28(2)21
    -10-6-11-22(18-21)29-17-5
    -3-4-8-19-14-16-27-25-23(
    19)13-12-20-9-7-15-26-24(
    20)25;2*1-3-7-11-9(5-1)10
    -6-2-4-8-12-10;/h6-7,9-16
    ,18H,3-5,8,17H2,1-2H3;9-1
    0H,1-8H2;1,5,9-10H,2-4,6-
    8H2;/q3*-2;+6/t;;9-,10?;/
    m..0./s1;
    OFQWDKBBGJMSTH-OTMKLFJJSA-N    		 CN(C)c1cccc(c1)OCCCCCC2=C3C=CC4=CC=CN5C4
    =C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C
    1N7CCC=C1)C=C2; CN(C)c1cccc(OCCCCCC2=C3C
    =CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[C@
    H]8[C@H]9CCCCN69)N%10CCCC[C@@H]%10[C@@H]
    %11C=CCCN7%11)c1; CN(C)c1cccc(OCCCCCC2=C
    3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[
    CH]8[CH]9CCCCN69)N%10CCCC[CH]%10[CH]%11C
    =CCCN7%11)c1; O(c1cccc(N(C)C)c1)CCCCCC4=
    C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11(N7C(
    C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10    		 RUTHENIUM WIRE, 5 CARBON LINKER;
    BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[5-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)PENTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
    34356
    R5B    		 1 C45 H61 N7 O Ru InChI=1S/C25H27N3O.C10H18
    N2.C10H16N2.Ru/c1-28(2)21
    -10-6-11-22(18-21)29-17-5
    -3-4-8-19-14-16-27-25-23(
    19)13-12-20-9-7-15-26-24(
    20)25;2*1-3-7-11-9(5-1)10
    -6-2-4-8-12-10;/h6-7,9-16
    ,18H,3-5,8,17H2,1-2H3;9-1
    0H,1-8H2;1,5,9-10H,2-4,6-
    8H2;/q3*-2;+6;
    OFQWDKBBGJMSTH-UHFFFAOYSA-N    		 CN(C)c1cccc(OCCCCCC2=C3C=CC4=CC=CN5C4=C3
    N(C=C2)[Ru]567(N8CCCC[C@@H]8[C@@H]9CCCCN
    69)N%10CCCC[C@@H]%10[C@@H]%11C=CCCN7%11)
    c1; CN(C)c1cccc(c1)OCCCCCC2=C3C=CC4=CC=C
    N5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCC
    CC1C1N7CCC=C1)C=C2; CN(C)c1cccc(OCCCCCC2
    =C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCC
    C[CH]8[CH]9CCCCN69)N%10CCCC[CH]%10[CH]%1
    1C=CCCN7%11)c1; O(c1cccc(N(C)C)c1)CCCCCC
    4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11(N7
    C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%
    10    		 RUTHENIUM WIRE WC5;
    BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[5-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)PEN TYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
    34357
    R5D
    CHEMBL4644138    		 1 C19 H21 F N8 O2 InChI=1S/C19H21FN8O2/c20-
    15-7-22-18(24-13-6-23-28(
    9-13)1-2-29)25-16(15)27-8
    -12-4-19(12,10-27)26-17(3
    0)14-3-11(14)5-21/h6-7,9,
    11-12,14,29H,1-4,8,10H2,(
    H,26,30)(H,22,24,25)/t11-
    ,12+,14+,19+/m0/s1;
    OCNRQCROIYCWQL-QULAYQROSA-N    		 c1c(cn(n1)CCO)Nc2ncc(c(n2)N3CC4CC4(C3)NC
    (=O)C5CC5C#N)F; OCCn1cc(Nc2ncc(F)c(n2)N3
    C[CH]4C[C]4(C3)NC(=O)[CH]5C[CH]5C#N)cn1;
    c1c(cn(n1)CCO)Nc2ncc(c(n2)N3C[C@H]4C[C@
    ]4(C3)NC(=O)[C@@H]5C[C@H]5C#N)F; OCCn1cc
    (Nc2ncc(F)c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)
    [C@@H]5C[C@H]5C#N)cn1; N(c1cnn(CCO)c1)c2
    nc(c(cn2)F)N4CC3C(C3)(C4)NC(C5C(C5)C#N)=
    O    		 (1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
    34358
    R5F
    CHEMBL1303
    DB05271
    ZINC000000004028    		 5 C19 H25 N O S InChI=1S/C19H25NOS/c1-2-1
    1-20(12-10-17-6-4-13-22-1
    7)16-8-9-18-15(14-16)5-3-
    7-19(18)21/h3-7,13,16,21H
    ,2,8-12,14H2,1H3/t16-/m0/
    s1;
    KFQYTPMOWPVWEJ-INIZCTEOSA-N    		 CCCN(CCc1cccs1)C2CCc3c(cccc3O)C2; CCCN(C
    Cc1sccc1)[CH]2CCc3c(O)cccc3C2; CCCN(CCc1
    sccc1)[C@H]2CCc3c(O)cccc3C2; CCCN(CCc1cc
    cs1)[C@H]2CCc3c(cccc3O)C2    		 Rotigotine;
    (6~{S})-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol
    34359
    R5G    		 3 C17 H15 N3 O4 InChI=1S/C17H15N3O4/c21-1
    6(18-23)13-3-1-11(2-4-13)
    10-20-8-7-12-5-6-14(9-15(
    12)20)17(22)19-24/h1-9,23
    -24H,10H2,(H,18,21)(H,19,
    22);
    IRJZGNPPEWBPKI-UHFFFAOYSA-N    		 ONC(=O)c1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1
    ; c1cc(ccc1Cn2ccc3c2cc(cc3)C(=O)NO)C(=O)
    NO; c2cc1c(cc(C(=O)NO)cc1)n2Cc3ccc(C(NO)
    =O)cc3    		 N-hydroxy-1-{[4-(hydroxycarbamoyl)phenyl]methyl}-1H-indole-6-carboxamide
    34360
    R5H    		 2 C23 H23 Cl N4 O4 S InChI=1S/C23H23ClN4O4S/c1
    -32-18-12-28(13-18)33(30,
    31)27-11-16-6-7-17(24)8-2
    0(16)21(14-27)23(29)26-22
    -10-25-9-15-4-2-3-5-19(15
    )22/h2-10,18,21H,11-14H2,
    1H3,(H,26,29)/t21-/m1/s1;
    BOBUOSCSQDEHLU-OAQYLSRUSA-N    		 COC1CN(C1)S(=O)(=O)N2Cc3ccc(cc3C(C2)C(=O
    )Nc4cncc5c4cccc5)Cl; COC1CN(C1)S(=O)(=O)
    N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
    ; COC1CN(C1)S(=O)(=O)N2Cc3ccc(cc3[C@@H](
    C2)C(=O)Nc4cncc5c4cccc5)Cl; COC1CN(C1)[S
    ](=O)(=O)N2C[CH](C(=O)Nc3cncc4ccccc34)c5
    cc(Cl)ccc5C2; COC1CN(C1)[S](=O)(=O)N2C[C
    @@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-(3-methoxyazetidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    34361
    R5I
    ZINC000085426477    		 2 C15 H22 N4 O15 P2 InChI=1S/C15H22N4O15P2/c2
    0-8-5(32-14(10(8)22)19-4-
    18-7-12(19)16-3-17-13(7)2
    4)1-30-35(26,27)34-36(28,
    29)31-2-6-9(21)11(23)15(2
    5)33-6/h3-6,8-11,14-15,20
    -23,25H,1-2H2,(H,26,27)(H
    ,28,29)(H,16,17,24)/t5-,6
    -,8-,9-,10-,11-,14-,15-/m
    1/s1;
    GKBLKKRZILWFNP-KEOHHSTQSA-N    		 O[C@@H]1O[C@H](CO[P](O)(=O)O[P](O)(=O)OC
    [C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O
    )NC=Nc34)[C@@H](O)[C@H]1O; c1nc2c(n1C3C(
    C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O
    )O)O)O)O)N=CNC2=O; O[CH]1O[CH](CO[P](O)(
    =O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O
    )n3cnc4C(=O)NC=Nc34)[CH](O)[CH]1O; c1nc2
    c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)
    (O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](
    O4)O)O)O)O)O)N=CNC2=O    		 inosine diphosphate ribose
    34362
    R5K    		 1 C26 H40 Cl N7 O3 InChI=1S/C26H40ClN7O3/c27
    -19-7-9-20(10-8-19)32-23(
    36)24(37)33-21-11-14-26(1
    2-3-1-4-13-26)34(18-21)17
    -16-30-22(35)6-2-5-15-31-
    25(28)29/h7-10,21H,1-6,11
    -18H2,(H,30,35)(H,32,36)(
    H,33,37)(H4,28,29,31)/t21
    -/m1/s1;
    CGZSMDJLUHVSDB-OAQYLSRUSA-N    		 c1cc(ccc1NC(=O)C(=O)NC2CCC3(CCCCC3)N(C2)
    CCNC(=O)CCCCNC(=N)N)Cl; NC(=N)NCCCCC(=O)
    NCCN1C[CH](CCC12CCCCC2)NC(=O)C(=O)Nc3ccc
    (Cl)cc3; [H]/N=C(\N)/NCCCCC(=O)NCCN1C[C@
    @H](CCC12CCCCC2)NC(=O)C(=O)Nc3ccc(cc3)Cl
    ; Clc1ccc(cc1)NC(=O)C(=O)NC1CCC2(CCCCC2)
    N(C1)CCNC(=O)CCCCNC(=N)N; NC(=N)NCCCCC(=
    O)NCCN1C[C@@H](CCC12CCCCC2)NC(=O)C(=O)Nc
    3ccc(Cl)cc3    		 N~1~-{(3R)-1-[2-(5-carbamimidamidopentanamido)ethyl]-1-azaspiro[5.5]undecan-3-yl}-N~2~-(4-chlorophenyl)ethanediamide
    34363
    R5N    		 2 Ni O39 Si W11 InChI=1S/Ni.O4Si.11H2O.24
    O.11W/c;1-5(2,3)4;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;/h;;11*1H2;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;/q;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;11*
    +1/p-11;
    NFRBJSCBUWDZIL-UHFFFAOYSA-C    		 [O][W]1234O[Ni]56O[W]78(O1)(O2[Si]91O2%1
    0[W]%11%12(O5)(O[W]5%13(O6)(O96[W]9(O7)(
    O5)(O[W]57(O8)(O11[W]8(O3)(O5)(O[W]2(O4)
    (O%11)(O[W]%102(O%12)(O[W]6(O%13)(O9)(O[
    W]1(O8)(O7)(O2)[O])[O])[O])[O])[O])[O])[
    O])[O])[O])[O]; O.O.O.O.O.O.O.O.O.O.O.O1
    [Si@@]23[O]45[W]678O[Ni@]9%10O[W]%11%12O
    [W]1%13(O9)O[W]%14%15%16O[W]%17(O%10)(O6
    )O[W]%18(O%14)(O[W]4%19(O7)O[W]5(O%11)(O
    8)O[W]%20%21(O%12)O[W]%22(O%13)(O%15)O[W
    ](O%20)(O%19)(O%18)[O]2%21%22)[O]3%16%17
    ; O.O.O.O.O.O.O.O.O.O.O.O1[Si]23[O]45[W]
    678O[Ni]9%10O[W]%11%12O[W]1%13(O9)O[W]%1
    4%15%16O[W]%17(O%10)(O6)O[W]%18(O%14)(O[
    W]4%19(O7)O[W]5(O%11)(O8)O[W]%20%21(O%12
    )O[W]%22(O%13)(O%15)O[W](O%20)(O%19)(O%1
    8)[O]2%21%22)[O]3%16%17    		 Ni-substituted Keggin silicotungstate
    34364
    R5O    		 2 C21 H20 Cl N3 O5 S InChI=1S/C21H20ClN3O5S/c1
    -29-21(7-8-30-19-6-4-14(2
    2)9-17(19)21)20(26)24-18-
    12-23-11-13-3-5-15(10-16(
    13)18)25-31(2,27)28/h3-6,
    9-12,25H,7-8H2,1-2H3,(H,2
    4,26)/t21-/m0/s1;
    OANVIGJLLAVHQQ-NRFANRHFSA-N    		 CO[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4cc
    c(N[S](C)(=O)=O)cc34; CO[C]1(CCOc2ccc(Cl
    )cc12)C(=O)Nc3cncc4ccc(N[S](C)(=O)=O)cc3
    4; COC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3
    cc(cc4)NS(=O)(=O)C; CO[C@]1(CCOc2c1cc(cc
    2)Cl)C(=O)Nc3cncc4c3cc(cc4)NS(=O)(=O)C;
    CS(=O)(=O)Nc1cc2c(cc1)cncc2NC(=O)C1(CCOc
    2ccc(Cl)cc21)OC    		 (4S)-6-chloro-N-{6-[(methanesulfonyl)amino]isoquinolin-4-yl}-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34365
    R5P
    DB02053
    ZINC000022116391    		 60 C5 H11 O8 P InChI=1S/C5H11O8P/c6-1-3(
    7)5(9)4(8)2-13-14(10,11)1
    2/h1,3-5,7-9H,2H2,(H2,10,
    11,12)/t3-,4+,5-/m0/s1;
    PPQRONHOSHZGFQ-LMVFSUKVSA-N    		 O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)C
    =O; O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)C=
    O; O=P(OCC(O)C(O)C(O)C=O)(O)O; C(C(C(C(C
    =O)O)O)O)OP(=O)(O)O    		 RIBOSE-5-PHOSPHATE
    34366
    R5Q    		 4 Co O39 Si W11 InChI=1S/Co.O4Si.11H2O.24
    O.11W/c;1-5(2,3)4;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;/h;;11*1H2;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;/q;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;11*
    +1/p-11;
    PZBNXNLUTDRXAM-UHFFFAOYSA-C    		 O.O.O.O.O.O.O.O.O.O.O.O1[Si]23[O]45[W]67
    8O[Co]9%10O[W]%11%12O[W]1%13(O9)O[W]%14%
    15%16O[W]%17(O%10)(O6)O[W]%18(O%14)(O[W]
    4%19(O7)O[W]5(O%11)(O8)O[W]%20%21(O%12)O
    [W]%22(O%13)(O%15)O[W](O%20)(O%19)(O%18)
    [O]2%21%22)[O]3%16%17; [O][W]1234O[Co]56
    O[W]78(O1)(O2[Si]91O2%10[W]%11%12(O5)(O[
    W]5%13(O6)(O96[W]9(O7)(O5)(O[W]57(O8)(O1
    1[W]8(O3)(O5)(O[W]2(O4)(O%11)(O[W]%102(O
    %12)(O[W]6(O%13)(O9)(O[W]1(O8)(O7)(O2)[O
    ])[O])[O])[O])[O])[O])[O])[O])[O])[O]; O
    .O.O.O.O.O.O.O.O.O.O.O1[Si@@]23[O]45[W]6
    78O[Co@@]9%10O[W]%11%12O[W]1%13(O9)O[W]%
    14%15%16O[W]%17(O%10)(O6)O[W]%18(O%14)(O
    [W]4%19(O7)O[W]5(O%11)(O8)O[W]%20%21(O%1
    2)O[W]%22(O%13)(O%15)O[W](O%20)(O%19)(O%
    18)[O]2%21%22)[O]3%16%17    		 Co-substituted Keggin silicotungstate
    34367
    R5R
    CHEMBL911
    DB00425
    ZINC000000003876    		 12 C19 H21 N3 O InChI=1S/C19H21N3O/c1-13-
    5-8-15(9-6-13)19-16(11-18
    (23)21(3)4)22-12-14(2)7-1
    0-17(22)20-19/h5-10,12H,1
    1H2,1-4H3;
    ZAFYATHCZYHLPB-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2c(n3cc(ccc3n2)C)CC(=O)N(C)C
    ; CN(C)C(=O)Cc1n2cc(C)ccc2nc1c3ccc(C)cc3
    ; CN(C)C(=O)Cc1c(nc2ccc(C)cn12)c1ccc(C)c
    c1    		 Zolpidem
    34368
    R5S    		 2 C23 H26 N8 InChI=1S/C23H26N8/c24-9-1
    -13-31-15-18(14-27-31)21-
    20-8-12-26-22(20)30-23(29
    -21)28-19-4-2-16(3-5-19)1
    7-6-10-25-11-7-17/h2-5,14
    -15,17,25H,1,6-8,10-13H2,
    (H2,26,28,29,30);
    LADBWLAFXFHONI-UHFFFAOYSA-N    		 N#CCCn1cc(cn1)c2nc(Nc3ccc(cc3)C4CCNCC4)n
    c5NCCc25; N(c2ccc(C1CCNCC1)cc2)c5nc3NCCc
    3c(c4cnn(CCC#N)c4)n5; c1cc(ccc1C2CCNCC2)
    Nc3nc(c4c(n3)NCC4)c5cnn(c5)CCC#N    		 3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
    34369
    R5T
    ZINC000223256046    		 13 C16 H20 N4 O4 InChI=1S/C16H20N4O4/c1-16
    (2,3)24-15(22)18-13(14(21
    )19-23)11-5-7-12(8-6-11)2
    0-10-4-9-17-20/h4-10,13,2
    3H,1-3H3,(H,18,22)(H,19,2
    1)/t13-/m0/s1;
    PGHJYUATTUXMSH-ZDUSSCGKSA-N    		 CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)n2cccn2)
    C(=O)NO; CC(C)(C)OC(=O)NC(c1ccc(cc1)n2cc
    cn2)C(=O)NO; CC(C)(C)OC(=O)N[CH](C(=O)NO
    )c1ccc(cc1)n2cccn2; CC(C)(C)OC(=O)N[C@H]
    (C(=O)NO)c1ccc(cc1)n2cccn2; O=C(OC(C)(C)
    C)NC(c1ccc(cc1)n2nccc2)C(=O)NO    		 tert-butyl {(1S)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}carbamate
    34370
    R5V
    ZINC000223256123    		 1 C16 H20 N4 O3 InChI=1S/C16H20N4O3/c1-16
    (2,3)15(22)18-13(14(21)19
    -23)11-5-7-12(8-6-11)20-1
    0-4-9-17-20/h4-10,13,23H,
    1-3H3,(H,18,22)(H,19,21)/
    t13-/m1/s1;
    CUWFEJVIZZQNCM-CYBMUJFWSA-N    		 O=C(NO)C(c1ccc(cc1)n2nccc2)NC(=O)C(C)(C)
    C; CC(C)(C)C(=O)NC(c1ccc(cc1)n2cccn2)C(=
    O)NO; CC(C)(C)C(=O)N[C@H](c1ccc(cc1)n2cc
    cn2)C(=O)NO; CC(C)(C)C(=O)N[CH](C(=O)NO)
    c1ccc(cc1)n2cccn2; CC(C)(C)C(=O)N[C@@H](
    C(=O)NO)c1ccc(cc1)n2cccn2    		 N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}-2,2-dimethylpropanamide
    34371
    R5W    		 1 C15 H18 N6 O InChI=1S/C15H18N6O/c1-3-4
    -8-15(19-20-15)9-7-13(22)
    16-12-6-5-10-21-11(2)17-1
    8-14(12)21/h1,5-6,10,19-2
    0H,4,7-9H2,2H3,(H,16,22);
    ORABFPNDOBHUSL-UHFFFAOYSA-N    		 Cc1nnc2n1cccc2NC(=O)CCC3(NN3)CCC#C; Cc1n
    nc2n1cccc2NC(=O)CCC3(CCC#C)NN3    		 3-(3-(but-3-yn-1-yl)-3H-diazirin-3-yl)-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanamide;
    3-(3-but-3-ynyl-1,2-diaziridin-3-yl)-~{N}-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanamide
    34372
    R5X
    ZINC000223256198    		 13 C18 H17 N5 O3 InChI=1S/C18H17N5O3/c19-1
    4-4-1-3-13(11-14)17(24)21
    -16(18(25)22-26)12-5-7-15
    (8-6-12)23-10-2-9-20-23/h
    1-11,16,26H,19H2,(H,21,24
    )(H,22,25)/t16-/m1/s1;
    MDRSEUSHAKMGJK-MRXNPFEDSA-N    		 c1cc(cc(c1)N)C(=O)NC(c2ccc(cc2)n3cccn3)C
    (=O)NO; Nc1cccc(c1)C(=O)N[C@@H](C(=O)NO)
    c2ccc(cc2)n3cccn3; c1cc(cc(c1)N)C(=O)N[C
    @H](c2ccc(cc2)n3cccn3)C(=O)NO; Nc1cccc(c
    1)C(=O)N[CH](C(=O)NO)c2ccc(cc2)n3cccn3;
    O=C(NO)C(c1ccc(cc1)n2nccc2)NC(=O)c3cccc(
    N)c3    		 3-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide
    34373
    R5Y
    CHEMBL4745155    		 2 C24 H27 N7 InChI=1S/C24H27N7/c1-2-3-
    14-31-16-19(15-27-31)22-2
    1-10-13-26-23(21)30-24(29
    -22)28-20-6-4-17(5-7-20)1
    8-8-11-25-12-9-18/h2,4-7,
    10,13,15-16,18,25H,1,3,8-
    9,11-12,14H2,(H2,26,28,29
    ,30);
    OZUDWDBQZJPKOG-UHFFFAOYSA-N    		 C=CCCn1cc(cn1)c2c3cc[nH]c3nc(n2)Nc4ccc(c
    c4)C5CCNCC5; C=CCCn1cc(cn1)c2nc(Nc3ccc(c
    c3)C4CCNCC4)nc5[nH]ccc25; c2c(ccc(C1CCNC
    C1)c2)Nc5nc(c3cn(CC\C=C)nc3)c4ccnc4n5    		 4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
    34374
    R5Z    		 3 C27 H34 N2 O3 InChI=1S/C27H34N2O3/c1-27
    (2)25(28-29(26(27)30)22-1
    3-9-4-5-10-14-22)21-15-16
    -23(31-3)24(19-21)32-18-1
    7-20-11-7-6-8-12-20/h6-8,
    11-12,15-19,22,25,28H,4-5
    ,9-10,13-14H2,1-3H3/b18-1
    7+/t25-/m1/s1;
    BLCIWONGZBCOBH-NUOQETRUSA-N    		 COc1ccc(cc1OC=Cc2ccccc2)[CH]3NN(C4CCCCCC
    4)C(=O)C3(C)C; COc1ccc(cc1O\C=C\c2ccccc2
    )[C@H]3NN(C4CCCCCC4)C(=O)C3(C)C; CC1(C(N
    N(C1=O)C2CCCCCC2)c3ccc(c(c3)OC=Cc4ccccc4
    )OC)C; CC1(C(NN(C1=O)C2CCCCCC2)c3ccc(c(c
    3)O/C=C/c4ccccc4)OC)C    		 1-cycloheptyl-3-[4-methoxy-3-(2-phenylethoxy)phenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one;
    2-cycloheptyl-5-[4-methoxy-3-[(~{E})-2-phenylethenoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one
    34375
    R61    		 2 C26 H29 F3 N6 O2 S InChI=1S/C26H29F3N6O2S/c1
    -16-15-30-26(32-19-12-21(
    28)24(22(29)13-19)17-6-9-
    34(2)10-7-17)33-25(16)31-
    18-4-5-20(27)23(14-18)35-
    8-3-11-38(35,36)37/h4-5,1
    2-15,17H,3,6-11H2,1-2H3,(
    H2,30,31,32,33);
    YFAXWSXYQLAMER-UHFFFAOYSA-N    		 c1c(c(cc(c1)Nc4c(C)cnc(Nc3cc(c(C2CCN(C)C
    C2)c(c3)F)F)n4)N5CCCS5(=O)=O)F; Cc1cnc(n
    c1Nc2ccc(c(c2)N3CCCS3(=O)=O)F)Nc4cc(c(c(
    c4)F)C5CCN(CC5)C)F; CN1CCC(CC1)c2c(F)cc(
    Nc3ncc(C)c(Nc4ccc(F)c(c4)N5CCC[S]5(=O)=O
    )n3)cc2F    		 2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione
    34376
    R62    		 2 C21 H22 N2 O2 InChI=1S/C21H22N2O2/c1-20
    (2)11-12-21(3,4)18-17(20)
    22-13-16(23-18)10-7-14-5-
    8-15(9-6-14)19(24)25/h5-6
    ,8-9,13H,11-12H2,1-4H3,(H
    ,24,25);
    BUYUFJZVMVFQLQ-UHFFFAOYSA-N    		 CC1(CCC(c2c1ncc(n2)C#Cc3ccc(cc3)C(=O)O)(
    C)C)C; CC1(C)CCC(C)(C)c2nc(cnc12)C#Cc3cc
    c(cc3)C(O)=O    		 4-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]benzoic acid
    34377
    R63
    CHEMBL1256850
    ZINC000002516023    		 16 C17 H18 N2 O4 InChI=1S/C17H18N2O4/c1-5-
    9-15-10-6-13(21-2)14(22-3
    )7-11(10)19-12(15)8-18-16
    (9)17(20)23-4/h6-8,19H,5H
    2,1-4H3;
    GADIKQPUNWAMEB-UHFFFAOYSA-N    		 CCc1c(ncc2[nH]c3cc(OC)c(OC)cc3c12)C(=O)O
    C; CCc1c2c3cc(c(cc3[nH]c2cnc1C(=O)OC)OC)
    OC; O=C(OC)c1ncc2[NH]c3cc(OC)c(OC)cc3c2c
    1CC    		 methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
    34378
    R64
    CHEMBL355497
    DB03062
    ZINC000003581083    		 3 C23 H24 N4 O3 InChI=1S/C23H24N4O3/c1-16
    -20-18(29-13-5-10-25-15-1
    7-6-4-9-24-14-17)7-3-8-19
    (20)30-22(16)21(28)23-26-
    11-12-27(23)2/h3-4,6-9,11
    -12,14,25H,5,10,13,15H2,1
    -2H3;
    VZBQJKIOAOUYJL-UHFFFAOYSA-N    		 O=C(c1nccn1C)c4oc3cccc(OCCCNCc2cccnc2)c3
    c4C; Cc1c2c(cccc2OCCCNCc3cccnc3)oc1C(=O)
    c4nccn4C; Cn1ccnc1C(=O)c2oc3cccc(OCCCNCc
    4cccnc4)c3c2C    		 (1-METHYL-1H-IMIDAZOL-2-YL)-(3-METHYL-4-{3-[(PYRIDIN-3-YLMETHYL)-AMINO]-PROPOXY}-BENZOFURAN-2-YL)-METHANONE
    34379
    R66    		 2 C19 H15 Cl N2 O2 InChI=1S/C19H15ClN2O2/c20
    -15-6-3-5-14(10-15)19(24)
    8-9-22(18(19)23)17-12-21-
    11-13-4-1-2-7-16(13)17/h1
    -7,10-12,24H,8-9H2/t19-/m
    1/s1;
    YJEUVMCEEMSKGZ-LJQANCHMSA-N    		 c1ccc2c(c1)cncc2N3CCC(C3=O)(c4cccc(c4)Cl
    )O; c1ccc2c(c1)cncc2N3CC[C@](C3=O)(c4ccc
    c(c4)Cl)O; O[C]1(CCN(C1=O)c2cncc3ccccc23
    )c4cccc(Cl)c4; O[C@]1(CCN(C1=O)c2cncc3cc
    ccc23)c4cccc(Cl)c4; Clc1cccc(c1)C1(O)CCN
    (c2cncc3ccccc23)C1=O    		 (3R)-3-(3-chlorophenyl)-3-hydroxy-1-(isoquinolin-4-yl)pyrrolidin-2-one
    34380
    R67    		 4 C4 H6 O5 S InChI=1S/C4H6O5S/c1-10(8,
    9)2-3(5)4(6)7/h2H2,1H3,(H
    ,6,7);
    KHOMRFGIBYBMCN-UHFFFAOYSA-N    		 CS(CC(=O)C(O)=O)(=O)=O; C[S](=O)(=O)CC(=
    O)C(O)=O; CS(=O)(=O)CC(=O)C(=O)O    		 3-(methylsulfonyl)-2-oxopropanoic acid
    34381
    R68
    ZINC000014948570    		 2 C33 H38 F N5 O4 InChI=1S/C33H38FN5O4/c1-3
    3(2)14-4-16-37-30(33)23-1
    0-11-26(40)27(28(23)34)29
    (41)20-6-8-21(9-7-20)31(4
    2)38-24-5-3-15-36-19-25(2
    4)39-32(43)22-12-17-35-18
    -13-22/h6-13,17-18,24-25,
    30,36-37,40H,3-5,14-16,19
    H2,1-2H3,(H,38,42)(H,39,4
    3)/t24-,25-,30+/m1/s1;
    LLDRWTNKJQFSDC-KQZWIPHESA-N    		 CC1(CCCN[C@H]1c2ccc(c(c2F)C(=O)c3ccc(cc3
    )C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5)
    O)C; CC1(C)CCCN[CH]1c2ccc(O)c(c2F)C(=O)c
    3ccc(cc3)C(=O)N[CH]4CCCNC[CH]4NC(=O)c5cc
    ncc5; CC1(C)CCCN[C@H]1c2ccc(O)c(c2F)C(=O
    )c3ccc(cc3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O
    )c5ccncc5; CC1(CCCNC1c2ccc(c(c2F)C(=O)c3
    ccc(cc3)C(=O)NC4CCCNCC4NC(=O)c5ccncc5)O)
    C; O=C(c1ccncc1)NC5CNCCCC5NC(=O)c2ccc(cc
    2)C(=O)c3c(O)ccc(c3F)C4NCCCC4(C)C    		 N-{4-[(4-{3-[(2R)-3,3-DIMETHYLPIPERIDIN-2-YL]-2-FLUORO-6-HYDROXYBENZOYL}BENZOYL)AMINO]AZEPAN-3-YL}ISONICOTINAMIDE
    34382
    R69
    CHEMBL1188538
    ZINC000013607062    		 2 C28 H31 N5 O4 InChI=1S/C28H31N5O4/c1-33
    (2)21-9-10-25(34)22(16-21
    )26(35)18-5-7-19(8-6-18)2
    7(36)31-23-4-3-13-30-17-2
    4(23)32-28(37)20-11-14-29
    -15-12-20/h5-12,14-16,23-
    24,30,34H,3-4,13,17H2,1-2
    H3,(H,31,36)(H,32,37)/t23
    -,24-/m1/s1;
    NYQLXXDGJNYPPH-DNQXCXABSA-N    		 CN(C)c1ccc(O)c(c1)C(=O)c2ccc(cc2)C(=O)N[
    CH]3CCCNC[CH]3NC(=O)c4ccncc4; CN(C)c1ccc
    (O)c(c1)C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCN
    C[C@H]3NC(=O)c4ccncc4; CN(C)c1ccc(c(c1)C
    (=O)c2ccc(cc2)C(=O)NC3CCCNCC3NC(=O)c4ccn
    cc4)O; CN(C)c1ccc(c(c1)C(=O)c2ccc(cc2)C(
    =O)N[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)O;
    O=C(c1cc(N(C)C)ccc1O)c2ccc(cc2)C(=O)NC4C
    CCNCC4NC(=O)c3ccncc3    		 N-[4-({4-[5-(DIMETHYLAMINO)-2-HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE
    34383
    R6A    		 1 C46 H63 N7 O Ru InChI=1S/C26H29N3O.C10H18
    N2.C10H16N2.Ru/c1-29(2)22
    -11-7-12-23(19-22)30-18-6
    -4-3-5-9-20-15-17-28-26-2
    4(20)14-13-21-10-8-16-27-
    25(21)26;2*1-3-7-11-9(5-1
    )10-6-2-4-8-12-10;/h7-8,1
    0-17,19H,3-6,9,18H2,1-2H3
    ;9-10H,1-8H2;1,5,9-10H,2-
    4,6-8H2;/q3*-2;+6/t;;9?,1
    0-;/m..1./s1;
    RKXMPCOTPJFIKP-AYJQSNJMSA-N    		 CN(C)c1cccc(c1)OCCCCCCC2=C3C=CC4=CC=CN5C
    4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1
    C1N7CCC=C1)C=C2; CN(C)c1cccc(OCCCCCCC2=C
    3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[
    C@@H]8[C@@H]9CCCCN69)N%10CCCC[C@@H]%10[C
    @H]%11C=CCCN7%11)c1; CN(C)c1cccc(OCCCCCC
    C2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8C
    CCC[CH]8[CH]9CCCCN69)N%10CCCC[CH]%10[CH]
    %11C=CCCN7%11)c1; O(c1cccc(N(C)C)c1)CCCC
    CCC4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11
    (N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CC
    CC%10    		 RUTHENIUM WIRE, 6 CARBON LINKER;
    BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[6-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)HEX YL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
    34384
    R6B    		 2 C23 H27 N O2 InChI=1S/C23H27NO2/c1-16(
    2)24-14-13-23(3,4)20-15-1
    9(10-11-21(20)24)18-8-5-1
    7(6-9-18)7-12-22(25)26/h5
    -12,15-16H,13-14H2,1-4H3,
    (H,25,26)/b12-7+;
    CBXGBVMKROHWAL-KPKJPENVSA-N    		 CC(C)N1CCC(c2c1ccc(c2)c3ccc(cc3)C=CC(=O)
    O)(C)C; CC(C)N1CCC(c2c1ccc(c2)c3ccc(cc3)
    /C=C/C(=O)O)(C)C; CC(C)N1CCC(C)(C)c2cc(c
    cc12)c3ccc(\C=C\C(O)=O)cc3; CC(C)N1CCC(C
    )(C)c2cc(ccc12)c3ccc(C=CC(O)=O)cc3    		 (~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid
    34385
    R6C
    DB04770
    ZINC000006358639    		 1 C19 H25 N5 O2 InChI=1S/C19H25N5O2/c1-4-
    15(10-25)21-19-22-17-16(2
    0-12-24(17)13(2)3)18(23-1
    9)26-11-14-8-6-5-7-9-14/h
    5-9,12-13,15,25H,4,10-11H
    2,1-3H3,(H,21,22,23)/t15-
    /m1/s1;
    HGADNQLEUZSUEJ-OAHLLOKOSA-N    		 CCC(CO)Nc1nc2c(c(n1)OCc3ccccc3)ncn2C(C)C
    ; n2c1c(ncn1C(C)C)c(nc2NC(CC)CO)OCc3cccc
    c3; CC[CH](CO)Nc1nc(OCc2ccccc2)c3ncn(C(C
    )C)c3n1; CC[C@H](CO)Nc1nc(OCc2ccccc2)c3n
    cn(C(C)C)c3n1; CC[C@H](CO)Nc1nc2c(c(n1)O
    Cc3ccccc3)ncn2C(C)C    		 (2R)-2-{[6-(BENZYLOXY)-9-ISOPROPYL-9H-PURIN-2-YL]AMINO}BUTAN-1-OL;
    O6-(R)-ROSCOVITINE;
    R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PURIN-2-YLAMINO)-BUTAN-1-OL
    34386
    R6D
    CHEMBL3986824
    DB14770    		 2 C23 H25 N9 O InChI=1S/C23H25N9O/c24-21
    -12-25-11-19(28-21)20-13-
    32-6-5-26-23(32)22(29-20)
    27-16-1-3-17(4-2-16)30-7-
    9-31(10-8-30)18-14-33-15-
    18/h1-6,11-13,18H,7-10,14
    -15H2,(H2,24,28)(H,27,29);
    XCIGZBVOUQVIPI-UHFFFAOYSA-N    		 c1cc(ccc1Nc2c3nccn3cc(n2)c4cncc(n4)N)N5C
    CN(CC5)C6COC6; Nc1cncc(n1)c2cn3ccnc3c(Nc
    4ccc(cc4)N5CCN(CC5)C6COC6)n2; c1(nc(c2nc
    cn2c1)Nc5ccc(N3CCN(CC3)C4COC4)cc5)c6cncc
    (n6)N    		 6-(6-aminopyrazin-2-yl)-N-{4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}imidazo[1,2-a]pyrazin-8-amine;
    GS-9876
    34387
    R6E
    ZINC000002547631    		 0 C10 H21 N O2 InChI=1S/C10H21NO2/c1-3-5
    -6-7-8-10(11,4-2)9(12)13/
    h3-8,11H2,1-2H3,(H,12,13)
    /t10-/m1/s1;
    NKBJUCYPZSRVDF-SNVBAGLBSA-N    		 CCCCCCC(CC)(C(=O)O)N; CCCCCC[C@](CC)(C(=
    O)O)N; CCCCCC[C](N)(CC)C(O)=O; CCCCCC[C@
    ](N)(CC)C(O)=O    		 (2~{R})-2-azanyl-2-ethyl-octanoic acid
    34388
    R6F
    CHEMBL158990
    DB16620
    ZINC000008214609    		 1 C20 H21 N7 O6 InChI=1S/C20H21N7O6/c1-27
    (9-11-8-22-16-15(23-11)18
    (31)26-20(21)25-16)12-4-2
    -10(3-5-12)17(30)24-13(19
    (32)33)6-7-14(28)29/h2-5,
    8,13H,6-7,9H2,1H3,(H,24,3
    0)(H,28,29)(H,32,33)(H3,2
    1,22,25,26,31)/t13-/m0/s1;
    HLIXOCXUWGDBNP-ZDUSSCGKSA-N    		 CN(Cc1cnc2c(n1)C(=O)NC(=N2)N)c3ccc(cc3)C
    (=O)NC(CCC(=O)O)C(=O)O; CN(Cc1cnc2N=C(N)
    NC(=O)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)
    =O)C(O)=O; CN(Cc1cnc2c(n1)C(=O)NC(=N2)N)
    c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O;
    CN(Cc1cnc2N=C(N)NC(=O)c2n1)c3ccc(cc3)C(=
    O)N[CH](CCC(O)=O)C(O)=O; O=C(O)C(CCC(=O)
    O)NC(=O)c1ccc(cc1)N(C)Cc1cnc2N=C(N)NC(=O
    )c2n1    		 methopterin;
    N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid;
    10-methylfolic acid
    34389
    R6G
    ZINC000098209349    		 0 C33 H41 N3 O5 InChI=1S/C33H41N3O5/c1-5-
    34-27-18-29-25(15-20(27)3
    )31(26-16-21(4)28(35-6-2)
    19-30(26)41-29)23-12-11-2
    2(17-24(23)33(39)40)32(38
    )36-13-9-7-8-10-14-37/h11
    -12,15-19,27,34-35,37H,5-
    10,13-14H2,1-4H3,(H,36,38
    )(H,39,40)/t27-/m0/s1;
    INWCCTLLQCEQJQ-MHZLTWQESA-N    		 CCNc1cc2c(cc1C)C(=C3C=C([C@H](C=C3O2)NCC
    )C)c4ccc(cc4C(=O)O)C(=O)NCCCCCCO; CCN[CH
    ]1C=C2Oc3cc(NCC)c(C)cc3C(=C2C=C1C)c4ccc(
    cc4C(O)=O)C(=O)NCCCCCCO; O=C(NCCCCCCO)c4
    ccc(C=1c3c(OC=2C=1C=C(C)C(NCC)C=2)cc(c(c
    3)C)NCC)c(C(=O)O)c4; CCN[C@H]1C=C2Oc3cc(
    NCC)c(C)cc3C(=C2C=C1C)c4ccc(cc4C(O)=O)C(
    =O)NCCCCCCO; CCNc1cc2c(cc1C)C(=C3C=C(C(C
    =C3O2)NCC)C)c4ccc(cc4C(=O)O)C(=O)NCCCCCC
    O    		 RHODAMINE 6G
    34390
    R6H
    CHEMBL3808844
    ZINC000113241878    		 1 C30 H26 F2 N4 O5 InChI=1S/C30H26F2N4O5/c1-
    5-40-28-16-36(23-8-6-18(3
    1)12-17(23)2)35-29(28)30(
    37)34-19-7-9-25(21(32)13-
    19)41-24-10-11-33-22-15-2
    7(39-4)26(38-3)14-20(22)2
    4/h6-16H,5H2,1-4H3,(H,34,
    37);
    ISPBCAXOSOLFME-UHFFFAOYSA-N    		 CCOc1cn(nc1C(=O)Nc2ccc(c(c2)F)Oc3ccnc4c3
    cc(c(c4)OC)OC)c5ccc(cc5C)F; CCOc1cn(nc1C
    (=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c
    2)c5ccc(F)cc5C    		 ~{N}-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoranyl-phenyl]-4-ethoxy-1-(4-fluoranyl-2-methyl-phenyl)pyrazole-3-carboxamide
    34391
    R6I    		 2 C20 H26 N4 O5 S InChI=1S/C20H26N4O5S/c1-2
    0(2,26)18-7-5-6-14(21-18)
    19(25)22-16-10-13-12-24(8
    -9-30(4,27)28)23-15(13)11
    -17(16)29-3/h5-7,10-11,23
    ,26H,8-9,12H2,1-4H3,(H,22
    ,25);
    HQQITEXYMNLVOA-UHFFFAOYSA-N    		 COc1cc2NN(CC[S](C)(=O)=O)Cc2cc1NC(=O)c3c
    ccc(n3)C(C)(C)O; CC(C)(c1cccc(n1)C(=O)Nc
    2cc3c(cc2OC)NN(C3)CCS(=O)(=O)C)O    		 ~{N}-[6-methoxy-2-(2-methylsulfonylethyl)-1,3-dihydroindazol-5-yl]-6-(2-oxidanylpropan-2-yl)pyridine-2-carboxamide
    34392
    R6K
    CHEMBL4857737    		 1 C34 H41 N7 O2 InChI=1S/C34H41N7O2/c1-39
    -14-16-41(17-15-39)21-24-
    6-10-26(11-7-24)27-12-8-2
    5(9-13-27)23-43-32-5-3-4-
    31(32)38-34(42)30-18-28(1
    9-36-33(30)35)29-20-37-40
    (2)22-29/h6-13,18-20,22,3
    1-32H,3-5,14-17,21,23H2,1
    -2H3,(H2,35,36)(H,38,42)/
    t31-,32-/m0/s1;
    GTVWQFJFCAUNFY-ACHIHNKUSA-N    		 CN1CCN(CC1)Cc2ccc(cc2)c3ccc(CO[C@H]4CCC[
    C@@H]4NC(=O)c5cc(cnc5N)c6cnn(C)c6)cc3; C
    n1cc(cn1)c2cc(c(nc2)N)C(=O)N[C@H]3CCC[C@
    @H]3OCc4ccc(cc4)c5ccc(cc5)CN6CCN(CC6)C;
    CN1CCN(CC1)Cc2ccc(cc2)c3ccc(CO[CH]4CCC[C
    H]4NC(=O)c5cc(cnc5N)c6cnn(C)c6)cc3; Cn1c
    c(cn1)c2cc(c(nc2)N)C(=O)NC3CCCC3OCc4ccc(
    cc4)c5ccc(cc5)CN6CCN(CC6)C    		 2-azanyl-~{N}-[(1~{S},2~{S})-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
    34393
    R6L    		 2 C21 H20 Cl N3 O5 S InChI=1S/C21H20ClN3O5S/c1
    -23-31(27,28)15-4-5-16-13
    (9-15)11-24-12-18(16)25-2
    0(26)21(29-2)7-8-30-19-6-
    3-14(22)10-17(19)21/h3-6,
    9-12,23H,7-8H2,1-2H3,(H,2
    5,26)/t21-/m0/s1;
    MJNZSTCPXGKUKK-NRFANRHFSA-N    		 CNS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)C1(CCOc
    2ccc(Cl)cc21)OC; CNS(=O)(=O)c1ccc2c(c1)c
    ncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)OC; CNS(=O
    )(=O)c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c
    3cc(cc4)Cl)OC; CN[S](=O)(=O)c1ccc2c(NC(=
    O)[C]3(CCOc4ccc(Cl)cc34)OC)cncc2c1; CN[S
    ](=O)(=O)c1ccc2c(NC(=O)[C@@]3(CCOc4ccc(C
    l)cc34)OC)cncc2c1    		 (4S)-6-chloro-4-methoxy-N-[7-(methylsulfamoyl)isoquinolin-4-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34394
    R6M
    CHEMBL4785050    		 2 C27 H34 F2 N6 O2 S InChI=1S/C27H34F2N6O2S/c1
    -17-16-30-26(32-19-6-8-21
    (23(29)14-19)18-10-12-35(
    5)13-11-18)33-25(17)31-20
    -7-9-22(28)24(15-20)34-38
    (36,37)27(2,3)4/h6-9,14-1
    6,18,34H,10-13H2,1-5H3,(H
    2,30,31,32,33);
    ACTFXTSBNQFCMD-UHFFFAOYSA-N    		 Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C
    )F)Nc3ccc(c(c3)F)C4CCN(CC4)C; c1(c(ccc(c
    1)Nc4c(C)cnc(Nc3ccc(C2CCN(C)CC2)c(c3)F)n
    4)F)NS(C(C)(C)C)(=O)=O; CN1CCC(CC1)c2ccc
    (Nc3ncc(C)c(Nc4ccc(F)c(N[S](=O)(=O)C(C)(
    C)C)c4)n3)cc2F    		 N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide
    34395
    R6N
    CHEMBL3326006    		 1 C28 H40 N6 O InChI=1S/C28H40N6O/c1-3-4
    -13-29-28-30-18-25-26(20-
    34(27(25)31-28)23-9-11-24
    (35)12-10-23)22-7-5-21(6-
    8-22)19-33-16-14-32(2)15-
    17-33/h5-8,18,20,23-24,35
    H,3-4,9-17,19H2,1-2H3,(H,
    29,30,31)/t23-,24-;
    MJSHVHLADKXCML-RQNOJGIXSA-N    		 CCCCNc1ncc2c(n1)n(cc2c3ccc(CN4CCN(C)CC4)
    cc3)[CH]5CC[CH](O)CC5; CCCCNc1ncc2c(n1)n
    (cc2c3ccc(CN4CCN(C)CC4)cc3)[C@@H]5CC[C@@
    H](O)CC5; CCCCNc1ncc2c(cn(c2n1)C3CCC(CC3
    )O)c4ccc(cc4)CN5CCN(CC5)C    		 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
    34396
    R6O
    CHEMBL5289890    		 1 C6 H3 Br N2 O2 InChI=1S/C6H3BrN2O2/c7-5-
    1-4(10)6(11)3(2-8)9-5/h1,
    11H,(H,9,10);
    KEYHJKGQZKFPDL-UHFFFAOYSA-N    		 OC1=C(C#N)NC(Br)=CC1=O; OC1=C(NC(=CC1=O)
    Br)C#N; C1=C(NC(=C(C1=O)O)C#N)Br    		 6-bromo-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carbonitrile
    34397
    R6P
    CHEMBL4743499    		 2 C28 H32 N8 InChI=1S/C28H32N8/c29-13-
    9-25(21-3-1-2-4-21)36-18-
    22(17-32-36)26-24-12-16-3
    1-27(24)35-28(34-26)33-23
    -7-5-19(6-8-23)20-10-14-3
    0-15-11-20/h5-8,12,16-18,
    20-21,25,30H,1-4,9-11,14-
    15H2,(H2,31,33,34,35)/t25
    -/m0/s1;
    RGIJZWRVCBSGJV-VWLOTQADSA-N    		 c1cc(ccc1C2CCNCC2)Nc3nc(c4cc[nH]c4n3)c5c
    nn(c5)[C@@H](CC#N)C6CCCC6; c1cc(ccc1C2CC
    NCC2)Nc3nc(c4cc[nH]c4n3)c5cnn(c5)C(CC#N)
    C6CCCC6; N#CC[CH](C1CCCC1)n2cc(cn2)c3nc(
    Nc4ccc(cc4)C5CCNCC5)nc6[nH]ccc36; N#CC[C
    @@H](C1CCCC1)n2cc(cn2)c3nc(Nc4ccc(cc4)C5
    CCNCC5)nc6[nH]ccc36; c5c(c2c1c(ncc1)nc(n
    2)Nc4ccc(C3CCNCC3)cc4)cnn5C(CC#N)C6CCCC6    		 (3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
    34398
    R6Q
    CHEMBL1593104
    ZINC000002563946    		 1 C21 H21 F3 N2 O2 InChI=1S/C21H21F3N2O2/c22
    -21(23,24)16-7-5-15(6-8-1
    6)9-12-26-13-10-20(11-14-
    26)17-3-1-2-4-18(17)25-19
    (27)28-20/h1-8H,9-14H2,(H
    ,25,27);
    HIDWEYPGMLIQSN-UHFFFAOYSA-N    		 c1ccc2c(c1)C3(CCN(CC3)CCc4ccc(cc4)C(F)(F
    )F)OC(=O)N2; FC(F)(F)c1ccc(CCN2CCC3(CC2)
    OC(=O)Nc4ccccc34)cc1    		 1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1~{H}-3,1-benzoxazine-4,4'-piperidine]-2-one
    34399
    R6R    		 2 C27 H24 N6 O5 InChI=1S/C27H24N6O5/c34-2
    5(30-11-13-31(14-12-30)27
    (36)19-5-2-1-3-6-19)18-32
    -17-21-15-22(9-10-24(21)2
    9-32)28-26(35)20-7-4-8-23
    (16-20)33(37)38/h1-10,15-
    17H,11-14,18H2,(H,28,35);
    TUROMDAKFFLACO-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)Cn3cc4cc(c
    cc4n3)NC(=O)c5cccc(c5)N(=O)=O; O=C(Cn1cc
    2cc(NC(=O)c3cccc(c3)[N](=O)=O)ccc2n1)N4C
    CN(CC4)C(=O)c5ccccc5    		 3-nitro-~{N}-[2-[2-oxidanylidene-2-[4-(phenylcarbonyl)piperazin-1-yl]ethyl]indazol-5-yl]benzamide
    34400
    R6S
    CHEMBL4762807    		 4 C29 H37 F N6 O2 S InChI=1S/C29H37FN6O2S/c1-
    19-18-31-28(33-22-8-9-24(
    25(30)16-22)20-10-13-35(5
    )14-11-20)34-27(19)32-23-
    7-6-21-12-15-36(26(21)17-
    23)39(37,38)29(2,3)4/h6-9
    ,16-18,20H,10-15H2,1-5H3,
    (H2,31,32,33,34);
    CIDSGDKXNGKZIH-UHFFFAOYSA-N    		 Cc1cnc(nc1Nc2ccc3c(c2)N(CC3)S(=O)(=O)C(C
    )(C)C)Nc4ccc(c(c4)F)C5CCN(CC5)C; c5c(Nc3
    nc(Nc2ccc(C1CCN(CC1)C)c(c2)F)ncc3C)cc4c(
    CCN4S(C(C)(C)C)(=O)=O)c5; CN1CCC(CC1)c2c
    cc(Nc3ncc(C)c(Nc4ccc5CCN(c5c4)[S](=O)(=O
    )C(C)(C)C)n3)cc2F    		 N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
    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)(download the PDF file).
  • 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).

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