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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
    35201
    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
    35202
    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
    35203
    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
    35204
    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
    35205
    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
    35206
    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
    35207
    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
    35208
    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
    35209
    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
    35210
    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
    35211
    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
    35212
    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
    35213
    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
    35214
    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
    35215
    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
    35216
    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
    35217
    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
    35218
    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
    35219
    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
    35220
    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
    35221
    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
    35222
    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
    35223
    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
    35224
    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~)PENTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
    35225
    R5C    		 2 C10 H11 N O4 InChI=1S/C10H11NO4/c1-2-3
    -10(12)15-9-6-4-8(5-7-9)1
    1(13)14/h4-7H,2-3H2,1H3;
    DVDUMIQZEUTAGK-UHFFFAOYSA-N    		 CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O; CCCC(=O
    )Oc1ccc(cc1)[N+](=O)[O-]    		 (4-nitrophenyl) butanoate
    35226
    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
    35227
    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
    35228
    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
    35229
    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
    35230
    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
    35231
    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
    35232
    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
    35233
    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
    35234
    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
    35235
    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
    35236
    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
    35237
    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
    35238
    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
    35239
    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
    35240
    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
    35241
    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
    35242
    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
    35243
    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
    35244
    R60    		 1 C11 H10 F N O2 InChI=1S/C11H10FNO2/c1-13
    (2)11(14)9-6-7-4-3-5-8(12
    )10(7)15-9/h3-6H,1-2H3;
    ASMPIWMZHMGTON-UHFFFAOYSA-N    		 CN(C)C(=O)c1oc2c(F)cccc2c1; CN(C)C(=O)c1
    cc2cccc(c2o1)F    		 7-fluoranyl-~{N},~{N}-dimethyl-1-benzofuran-2-carboxamide
    35245
    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
    35246
    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
    35247
    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
    35248
    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
    35249
    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
    35250
    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
    35251
    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
    35252
    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
    35253
    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
    35254
    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
    35255
    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
    35256
    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
    35257
    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
    35258
    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
    35259
    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
    35260
    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
    35261
    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
    35262
    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
    35263
    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
    35264
    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
    35265
    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
    35266
    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
    35267
    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
    35268
    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
    35269
    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
    35270
    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
    35271
    R6T
    CHEMBL5219398
    ZINC000000135046    		 1 C14 H9 N O2 InChI=1S/C14H9NO2/c15-14(
    17)11-7-3-6-10-12(11)8-4-
    1-2-5-9(8)13(10)16/h1-7H,
    (H2,15,17);
    PRROCNFTWSJBTJ-UHFFFAOYSA-N    		 NC(=O)c1cccc2C(=O)c3ccccc3c12; O=C(c2ccc
    c3C(=O)c1ccccc1c23)N; c1ccc2c(c1)-c3c(cc
    cc3C(=O)N)C2=O    		 9-oxo-9H-fluorene-4-carboxamide
    35272
    R6U    		 0 C5 H11 N2 O3 Ru InChI=1S/C5H8N2.3H2O.Ru/c
    1-6-3-4-7(2)5-6;;;;/h3-4H
    ,1-2H3;3*1H2;/q+1;;;;+3/p
    -3;
    NXUITYSMOYFBJL-UHFFFAOYSA-K    		 Cn1cc[n+](C)c1[Ru](O)(O)O; Cn1cc[n+](c1[
    Ru](O)(O)O)C    		 (1,3-dimethylimidazol-1-ium-2-yl)-tris(oxidanyl)ruthenium
    35273
    R6V
    CHEMBL4750568    		 4 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
    -/m1/s1;
    RGIJZWRVCBSGJV-RUZDIDTESA-N    		 c5c(c3nc(Nc2ccc(C1CCNCC1)cc2)nc4nccc34)c
    nn5C(CC#N)C6CCCC6; N#CC[C@H](C1CCCC1)n2c
    c(cn2)c3nc(Nc4ccc(cc4)C5CCNCC5)nc6[nH]cc
    c36; c1cc(ccc1C2CCNCC2)Nc3nc(c4cc[nH]c4n
    3)c5cnn(c5)C(CC#N)C6CCCC6; c1cc(ccc1C2CC
    NCC2)Nc3nc(c4cc[nH]c4n3)c5cnn(c5)[C@H](C
    C#N)C6CCCC6; N#CC[CH](C1CCCC1)n2cc(cn2)c
    3nc(Nc4ccc(cc4)C5CCNCC5)nc6[nH]ccc36    		 (3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
    35274
    R6W    		 13 C40 H40 N6 O4 InChI=1S/C40H40N6O4/c47-2
    3-13-15-25-29(19-23)37(45
    -39(25)49)35-27-9-3-5-11-
    31(27)43-33(35)21-41-17-7
    -1-2-8-18-42-22-34-36(28-
    10-4-6-12-32(28)44-34)38-
    30-20-24(48)14-16-26(30)4
    0(50)46-38/h3-6,9-16,19-2
    0,37-38,41-44,47-48H,1-2,
    7-8,17-18,21-22H2,(H,45,4
    9)(H,46,50)/t37-,38-/m0/s
    1;
    LWNXLGGZVHNJBW-UWXQCODUSA-N    		 c1ccc2c(c1)c(c([nH]2)CNCCCCCCNCc3c(c4ccc
    cc4[nH]3)C5c6cc(ccc6C(=O)N5)O)C7c8cc(ccc
    8C(=O)N7)O; Oc1ccc2C(=O)N[CH](c2c1)c3c(C
    NCCCCCCNCc4[nH]c5ccccc5c4[CH]6NC(=O)c7cc
    c(O)cc67)[nH]c8ccccc38; Oc1ccc2C(=O)N[C@
    @H](c2c1)c3c(CNCCCCCCNCc4[nH]c5ccccc5c4[
    C@H]6NC(=O)c7ccc(O)cc67)[nH]c8ccccc38; c
    1ccc2c(c1)c(c([nH]2)CNCCCCCCNCc3c(c4cccc
    c4[nH]3)[C@@H]5c6cc(ccc6C(=O)N5)O)[C@@H]
    7c8cc(ccc8C(=O)N7)O    		 (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one
    35275
    R6X
    CHEMBL5289241    		 1 C6 H4 Br N O4 InChI=1S/C6H4BrNO4/c7-3-1
    -2(9)5(10)4(8-3)6(11)12/h
    1,10H,(H,8,9)(H,11,12);
    PCMDXAXSHBWBAV-UHFFFAOYSA-N    		 C1=C(NC(=C(C1=O)O)C(=O)O)Br; OC(=O)C1=C(
    O)C(=O)C=C(Br)N1; OC1=C(NC(Br)=CC1=O)C(=
    O)O    		 6-bromo-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
    35276
    R6Z    		 8 C16 H10 F3 N9 O InChI=1S/C16H10F3N9O/c17-
    16(18,19)11-5-9(14-23-27-
    28-24-14)4-10(6-11)15(29)
    20-12-3-1-2-8(7-12)13-21-
    25-26-22-13/h1-7H,(H,20,2
    9)(H,21,22,25,26)(H,23,24
    ,27,28);
    JWIBBWSLVMIVLC-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)c2cc(cc(c2)C(F)(F)F)c3[
    nH]nnn3)c4[nH]nnn4; FC(F)(F)c1cc(cc(c1)c
    2[nH]nnn2)C(=O)Nc3cccc(c3)c4[nH]nnn4; C(
    =O)(c1cc(C(F)(F)F)cc(c1)c2nnnn2)Nc3cccc(
    c3)c4nnnn4    		 3-(1H-tetrazol-5-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide
    35277
    R70
    CHEMBL4876254    		 4 C24 H18 N2 O4 InChI=1S/C24H18N2O4/c1-30
    -19-10-6-5-9-18(19)20-21(
    24(29)26-23(20)28)25-17-1
    3-11-16(12-14-17)22(27)15
    -7-3-2-4-8-15/h2-14H,1H3,
    (H2,25,26,28,29);
    CXBAABOAUNPLDL-UHFFFAOYSA-N    		 COc1ccccc1C2=C(C(=O)NC2=O)Nc3ccc(cc3)C(=
    O)c4ccccc4; COc1ccccc1C2=C(Nc3ccc(cc3)C(
    =O)c4ccccc4)C(=O)NC2=O    		 3-(2-methoxyphenyl)-4-[[4-(phenylcarbonyl)phenyl]amino]pyrrole-2,5-dione
    35278
    R71
    CHEMBL304858
    DB02016
    ZINC000002563947    		 4 C23 H27 Br F N O2 InChI=1S/C23H27BrFNO2/c1-
    3-14-26(2)15-6-4-5-7-16-2
    8-20-12-13-21(22(25)17-20
    )23(27)18-8-10-19(24)11-9
    -18/h3,8-13,17H,1,4-7,14-
    16H2,2H3;
    CMYCCJYVZIMDFU-UHFFFAOYSA-N    		 CN(CCCCCCOc1ccc(c(c1)F)C(=O)c2ccc(cc2)Br
    )CC=C; CN(CCCCCCOc1ccc(c(F)c1)C(=O)c2ccc
    (Br)cc2)CC=C; C[N@@](CCCCCCOc1ccc(c(c1)F
    )C(=O)c2ccc(cc2)Br)CC=C; O=C(c1ccc(Br)cc
    1)c2ccc(OCCCCCCN(C\C=C)C)cc2F    		 [4-({6-[ALLYL(METHYL)AMINO]HEXYL}OXY)-2-FLUOROPHENYL](4-BROMOPHENYL)METHANONE;
    Ro 48-8071
    35279
    R72
    CHEMBL5279050    		 1 C32 H42 N6 O3 InChI=1S/C32H42N6O3/c1-31
    (2)12-15-37(16-13-31)20-2
    5-9-10-26(27(39)17-25)30(
    40)34-21-32(41)11-6-14-38
    (22-32)29-18-28(35-23-36-
    29)33-19-24-7-4-3-5-8-24/
    h3-5,7-10,17-18,23,39,41H
    ,6,11-16,19-22H2,1-2H3,(H
    ,34,40)(H,33,35,36)/t32-/
    m1/s1;
    PWYRDVXYAOGDNK-JGCGQSQUSA-N    		 CC1(C)CCN(CC1)Cc2ccc(c(O)c2)C(=O)NC[C]3(
    O)CCCN(C3)c4cc(NCc5ccccc5)ncn4; CC1(C)CC
    N(CC1)Cc2ccc(c(O)c2)C(=O)NC[C@]3(O)CCCN(
    C3)c4cc(NCc5ccccc5)ncn4; CC1(CCN(CC1)Cc2
    ccc(c(c2)O)C(=O)NCC3(CCCN(C3)c4cc(ncn4)N
    Cc5ccccc5)O)C; CC1(CCN(CC1)Cc2ccc(c(c2)O
    )C(=O)NC[C@@]3(CCCN(C3)c4cc(ncn4)NCc5ccc
    cc5)O)C    		 4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
    35280
    R73    		 4 C19 H15 F3 N6 O InChI=1S/C19H15F3N6O/c1-1
    0-24-15-8-11(12-6-7-23-27
    -12)14(9-16(15)28(10)2)26
    -18(29)13-4-3-5-17(25-13)
    19(20,21)22/h3-9H,1-2H3,(
    H,23,27)(H,26,29);
    XYHNIXWLZJJZRG-UHFFFAOYSA-N    		 Cc1nc2cc(c(cc2n1C)NC(=O)c3cccc(n3)C(F)(F
    )F)c4ccn[nH]4; Cn1c(C)nc2cc(c3[nH]ncc3)c
    (NC(=O)c4cccc(n4)C(F)(F)F)cc12    		 ~{N}-[2,3-dimethyl-6-(1~{H}-pyrazol-5-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
    35281
    R74    		 3 C18 H19 N3 O4 S InChI=1S/C18H19N3O4S/c22-
    17(8-13-1-2-15-16(7-13)25
    -11-24-15)21-14(10-26)18(
    23)20-9-12-3-5-19-6-4-12/
    h1-7,14,26H,8-11H2,(H,20,
    23)(H,21,22)/t14-/m0/s1;
    PDIUERQHFJXFMT-AWEZNQCLSA-N    		 SC[C@H](NC(=O)Cc1ccc2OCOc2c1)C(=O)NCc3cc
    ncc3; O=C(C(CS)NC(Cc2ccc1OCOc1c2)=O)NCc3
    ccncc3; SC[CH](NC(=O)Cc1ccc2OCOc2c1)C(=O
    )NCc3ccncc3; c1cc2c(cc1CC(=O)NC(CS)C(=O)
    NCc3ccncc3)OCO2; c1cc2c(cc1CC(=O)N[C@@H]
    (CS)C(=O)NCc3ccncc3)OCO2    		 N~2~-[(2H-1,3-benzodioxol-5-yl)acetyl]-N-[(pyridin-4-yl)methyl]-L-cysteinamide
    35282
    R75
    CHEMBL388590
    DB12319
    ZINC000000608205    		 16 C17 H12 Br2 O3 InChI=1S/C17H12Br2O3/c1-2
    -13-15(10-5-3-4-6-14(10)2
    2-13)16(20)9-7-11(18)17(2
    1)12(19)8-9/h3-8,21H,2H2,
    1H3;
    WHQCHUCQKNIQEC-UHFFFAOYSA-N    		 CCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)Br)O)B
    r; CCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)
    c3    		 [3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-1-benzofuran-3-yl)methanone;
    Benzbromarone
    35283
    R76    		 4 C22 H19 Cl N4 O3 InChI=1S/C22H19ClN4O3/c1-
    24-20(28)12-27-11-18(17-8
    -14(23)6-7-16(17)22(27)30
    )21(29)26-19-10-25-9-13-4
    -2-3-5-15(13)19/h2-10,18H
    ,11-12H2,1H3,(H,24,28)(H,
    26,29)/t18-/m1/s1;
    JTYFNCRZNYLUFK-GOSISDBHSA-N    		 CNC(=O)CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)N
    c3cncc4c3cccc4; CNC(=O)CN1C[C@@H](C(=O)N
    c2cncc3ccccc23)c4cc(Cl)ccc4C1=O; CNC(=O)
    CN1CC(c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cc
    cc4; CNC(=O)CN1CC(c2cc(Cl)ccc2C1=O)C(=O)
    Nc1cncc2ccccc21; CNC(=O)CN1C[CH](C(=O)Nc
    2cncc3ccccc23)c4cc(Cl)ccc4C1=O    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35284
    R77
    ZINC000230570880    		 2 C15 H24 N O5 P InChI=1S/C15H24NO5P/c1-16
    (18)15(17)11-14(12-22(19,
    20)21)10-6-5-9-13-7-3-2-4
    -8-13/h2-4,7-8,14,18H,5-6
    ,9-12H2,1H3,(H2,19,20,21)
    /t14-/m1/s1;
    FWCPRMVLUHPTMF-CQSZACIVSA-N    		 CN(O)C(=O)C[C@@H](CCCCc1ccccc1)C[P](O)(O
    )=O; CN(C(=O)C[C@@H](CCCCc1ccccc1)CP(=O)
    (O)O)O; CN(O)C(=O)C[CH](CCCCc1ccccc1)C[P
    ](O)(O)=O; CN(C(=O)CC(CCCCc1ccccc1)CP(=O
    )(O)O)O; O=P(O)(O)CC(CC(=O)N(O)C)CCCCc1c
    cccc1    		 [(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-6-phenylhexyl]phosphonic acid
    35285
    R78
    CHEMBL513909
    DB16107
    ZINC000013986815    		 28 C28 H39 N7 O3 InChI=1S/C28H39N7O3/c1-5-
    22-27(37)34(3)23-17-29-28
    (32-25(23)35(22)20-8-6-7-
    9-20)31-21-11-10-18(16-24
    (21)38-4)26(36)30-19-12-1
    4-33(2)15-13-19/h10-11,16
    -17,19-20,22H,5-9,12-15H2
    ,1-4H3,(H,30,36)(H,29,31,
    32)/t22-/m1/s1;
    XQVVPGYIWAGRNI-JOCHJYFZSA-N    		 CC[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)Nc4cc
    c(cc4OC)C(=O)NC5CCN(CC5)C)C; CCC1C(=O)N(
    c2cnc(nc2N1C3CCCC3)Nc4ccc(cc4OC)C(=O)NC5
    CCN(CC5)C)C; CC[CH]1N(C2CCCC2)c3nc(Nc4cc
    c(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=O;
    O=C5N(c1c(nc(nc1)Nc3ccc(C(=O)NC2CCN(C)CC
    2)cc3OC)N(C4CCCC4)C5CC)C; CC[C@H]1N(C2CC
    CC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)
    ncc3N(C)C1=O    		 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
    35286
    R79
    CHEMBL67133
    DB02544
    ZINC000001546452    		 3 C23 H27 Br N2 O S InChI=1S/C23H27BrN2OS/c1-
    3-14-26(2)15-6-4-5-7-16-2
    7-20-12-13-21-22(17-20)28
    -25-23(21)18-8-10-19(24)1
    1-9-18/h3,8-13,17H,1,4-7,
    14-16H2,2H3;
    UCIDPJLYUKNYFZ-UHFFFAOYSA-N    		 Brc3ccc(c2nsc1cc(OCCCCCCN(C\C=C)C)ccc12)
    cc3; CN(CCCCCCOc1ccc2c(c1)snc2c3ccc(cc3)
    Br)CC=C; C[N@@](CCCCCCOc1ccc2c(c1)snc2c3
    ccc(cc3)Br)CC=C; CN(CCCCCCOc1ccc2c(snc2c
    3ccc(Br)cc3)c1)CC=C    		 N-(6-{[3-(4-BROMOPHENYL)-1,2-BENZISOTHIAZOL-6-YL]OXY}HEXYL)-N-METHYLPROP-2-EN-1-AMINE
    35287
    R7A
    ZINC000022053337    		 1 C10 H17 Br N O3 S2 InChI=1S/C10H18BrNO3S2/c1
    -9(2)7(6-16-17(5,14)15)8(
    11)10(3,4)12(9)13/h13H,6H
    2,1-5H3;
    KUZFUMWORONOQW-UHFFFAOYSA-N    		 CC1(C(=C(C(N1[O])(C)C)Br)CSS(=O)(=O)C)C;
    CC1(C)N([O])C(C)(C)C(=C1Br)CS[S](C)(=O)
    =O; BrC1=C(C(N(O)C1(C)C)(C)C)CSS(=O)(=O)
    C    		 S-[(4-bromo-1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate
    35288
    R7B
    CHEMBL4762791    		 2 C12 H15 N3 O InChI=1S/C12H15N3O/c16-12
    -14-8-10(9-4-2-1-3-5-9)11
    -13-6-7-15(11)12/h6-9H,1-
    5H2,(H,14,16);
    IRDDESQGXYVSBF-UHFFFAOYSA-N    		 c1cn2c(n1)C(=CNC2=O)C3CCCCC3; O=C1NC=C(C
    2CCCCC2)c3nccn13    		 8-cyclohexyl-6~{H}-imidazo[1,2-c]pyrimidin-5-one
    35289
    R7C
    CHEMBL5278197    		 1 C6 H4 Br N5 O2 InChI=1S/C6H4BrN5O2/c7-3-
    1-2(13)5(14)4(8-3)6-9-11-
    12-10-6/h1,14H,(H,8,13)(H
    ,9,10,11,12);
    NKFDRBNQGNFXBT-UHFFFAOYSA-N    		 C1=C(NC(=C(C1=O)O)c2[nH]nnn2)Br; OC1=C(N
    C(Br)=CC1=O)c1nnn[NH]1; OC1=C(NC(=CC1=O)
    Br)c2[nH]nnn2    		 (2M)-6-bromo-3-hydroxy-2-(1H-tetrazol-5-yl)pyridin-4(1H)-one
    35290
    R7D    		 4 C18 H18 F3 N3 O3 S InChI=1S/C18H18F3N3O3S/c1
    9-18(20,21)12-6-4-11(5-7-
    12)15(25)17(27)24-14(10-2
    8)16(26)23-9-13-3-1-2-8-2
    2-13/h1-8,14-15,25,28H,9-
    10H2,(H,23,26)(H,24,27)/t
    14-,15+/m0/s1;
    MMSMEDXVHMERGZ-LSDHHAIUSA-N    		 c1ccnc(c1)CNC(=O)C(CS)NC(=O)C(c2ccc(cc2)
    C(F)(F)F)O; O[C@@H](C(=O)N[C@@H](CS)C(=O
    )NCc1ccccn1)c2ccc(cc2)C(F)(F)F; c1ccnc(c
    1)CNC(=O)[C@H](CS)NC(=O)[C@@H](c2ccc(cc2
    )C(F)(F)F)O; SCC(C(NCc1ncccc1)=O)NC(C(c2
    ccc(cc2)C(F)(F)F)O)=O; O[CH](C(=O)N[CH](
    CS)C(=O)NCc1ccccn1)c2ccc(cc2)C(F)(F)F    		 N~2~-{(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-N-[(pyridin-2-yl)methyl]-L-cysteinamide
    35291
    R7E    		 1 C18 H22 N2 O6 InChI=1S/C18H22N2O6/c1-9-
    14(21)15(22)16(23)18(25-9
    )20-17(24)13-6-5-12(26-13
    )11-4-2-3-10(7-11)8-19/h2
    -7,9,14-16,18,21-23H,8,19
    H2,1H3,(H,20,24)/t9-,14+,
    15+,16-,18-/m0/s1;
    NOVNWDXRBIJEJE-GUJIERIFSA-N    		 CC1C(C(C(C(O1)NC(=O)c2ccc(o2)c3cccc(c3)C
    N)O)O)O; C[C@H]1[C@H]([C@H]([C@@H]([C@H]
    (O1)NC(=O)c2ccc(o2)c3cccc(c3)CN)O)O)O; C
    [CH]1O[CH](NC(=O)c2oc(cc2)c3cccc(CN)c3)[
    CH](O)[CH](O)[CH]1O; C[C@@H]1O[C@H](NC(=
    O)c2oc(cc2)c3cccc(CN)c3)[C@@H](O)[C@H](O
    )[C@@H]1O    		 5-[3-(aminomethyl)phenyl]-~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]furan-2-carboxamide;
    (5-(3'-aminomethyl)phenyl)furan-2-carboxamido-b-L-fucopyranose
    35292
    R7F    		 2 C22 H22 Cl N3 O2 InChI=1S/C22H22ClN3O2/c1-
    22(2,28)14-4-3-13-11-24-1
    2-20(17(13)9-14)26-21(27)
    16-7-8-25-19-6-5-15(23)10
    -18(16)19/h3-6,9-12,16,25
    ,28H,7-8H2,1-2H3,(H,26,27
    )/t16-/m1/s1;
    KLGKDNQJTAVAQU-MRXNPFEDSA-N    		 CC(C)(O)c1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc
    (Cl)cc34)c2c1; CC(C)(c1ccc2cncc(c2c1)NC(
    =O)[C@@H]3CCNc4c3cc(cc4)Cl)O; CC(C)(O)c1
    ccc2cncc(NC(=O)[CH]3CCNc4ccc(Cl)cc34)c2c
    1; CC(C)(O)c1cc2c(cc1)cncc2NC(=O)C1CCNc2
    ccc(Cl)cc21; CC(C)(c1ccc2cncc(c2c1)NC(=O
    )C3CCNc4c3cc(cc4)Cl)O    		 (4R)-6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
    35293
    R7G    		 1 C27 H28 N8 O12 S InChI=1S/C27H28N8O12S/c1-
    27(2,25(45)46)47-33-19(15
    -10-48-26(28)31-15)21(40)
    30-11(9-36)7-34-8-14(18(3
    2-34)24(43)44)20(39)29-3-
    4-35-22(41)12-5-16(37)17(
    38)6-13(12)23(35)42/h5-6,
    9-11,32,37-38H,3-4,7-8H2,
    1-2H3,(H2,28,31)(H,29,39)
    (H,30,40)(H,43,44)(H,45,4
    6)/b33-19-/t11-/m0/s1;
    AUDGPVZSFLGMAE-ZJIUGIBFSA-N    		 CC(C)(O\N=C(/C(=O)N[C@@H](CN1CC(=C(N1)C(
    O)=O)C(=O)NCCN2C(=O)c3cc(O)c(O)cc3C2=O)C
    =O)c4csc(N)n4)C(O)=O; O=C1N(C(c2c1cc(c(c
    2)O)O)=O)CCNC(=O)C=3CN(NC=3C(O)=O)CC(C=O
    )NC(=O)\C(=N/OC(C)(C)C(O)=O)c4csc(n4)N;
    CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(CN2
    CC(=C(N2)C(=O)O)C(=O)NCCN3C(=O)c4cc(c(cc
    4C3=O)O)O)C=O; CC(C)(C(=O)O)O/N=C(/c1csc
    (n1)N)\C(=O)N[C@@H](CN2CC(=C(N2)C(=O)O)C
    (=O)NCCN3C(=O)c4cc(c(cc4C3=O)O)O)C=O; CC
    (C)(ON=C(C(=O)N[CH](CN1CC(=C(N1)C(O)=O)C
    (=O)NCCN2C(=O)c3cc(O)c(O)cc3C2=O)C=O)c4c
    sc(N)n4)C(O)=O    		 1-[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6 -dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid;
    YU253434
    35294
    R7H    		 2 C18 H30 N4 O8 S InChI=1S/C18H30N4O8S/c1-3
    -29-5-4-22-7-11(20-21-22)
    8-31-9-13(25)16(26)17-15(
    19-10(2)23)12(24)6-14(30-
    17)18(27)28/h7,12-17,24-2
    6H,3-6,8-9H2,1-2H3,(H,19,
    23)(H,27,28)/t12-,13+,14-
    ,15+,16+,17+/m0/s1;
    AQJNARPQFNBHOK-KMIMBKNBSA-N    		 CCOCCn1cc(CSC[CH](O)[CH](O)[CH]2O[CH](C[
    CH](O)[CH]2NC(C)=O)C(O)=O)nn1; CCOCCn1cc
    (CSC[C@@H](O)[C@@H](O)[C@@H]2O[C@@H](C[C
    @H](O)[C@H]2NC(C)=O)C(O)=O)nn1; CCOCCn1c
    c(nn1)CSCC(C(C2C(C(CC(O2)C(=O)O)O)NC(=O)
    C)O)O; CCOCCn1cc(nn1)CSC[C@H]([C@H]([C@H
    ]2[C@@H]([C@H](CC(O2)C(=O)O)O)NC(=O)C)O)
    O    		 (4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{S})-3-[[1-(2-ethoxyethyl)-1,2,3-triazol-4-yl]methylsulfanyl]-1,2-bis(oxidanyl)propyl]-4-oxidanyl-oxane-2-carboxylic acid
    35295
    R7I
    ZINC000299847078    		 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-ZQSHOCFMSA-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; c1nc2c
    (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
    35296
    R7J    		 1 C16 H11 F O3 InChI=1S/C16H11FO3/c17-13
    -3-1-2-10(6-13)11-4-5-15-
    14(7-11)12(9-20-15)8-16(1
    8)19/h1-7,9H,8H2,(H,18,19
    );
    ZIFXDKDCUJZEBV-UHFFFAOYSA-N    		 c2cc1c(c(CC(O)=O)co1)cc2c3cccc(c3)F; c1c
    c(cc(c1)F)c2ccc3c(c2)c(co3)CC(=O)O; OC(=
    O)Cc1coc2ccc(cc12)c3cccc(F)c3    		 [5-(3-fluorophenyl)-1-benzofuran-3-yl]acetic acid
    35297
    R7K    		 1 C17 H13 F2 N3 O5 InChI=1S/C17H13F2N3O5/c18
    -10-2-1-8(11(19)5-10)6-21
    -16(25)13-14(24)12-9(7-23
    )3-4-20-15(12)22(27)17(13
    )26/h1-5,23-24,27H,6-7H2,
    (H,21,25);
    YJOIFBSYIJCYQU-UHFFFAOYSA-N    		 OCc1ccnc2N(O)C(=O)C(=C(O)c12)C(=O)NCc3cc
    c(F)cc3F; c1cc(c(cc1F)F)CNC(=O)C2=C(c3c(
    ccnc3N(C2=O)O)CO)O    		 ~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-5-(hydroxymethyl)-1,4-bis(oxidanyl)-2-oxidanylidene-1,8-naphthyridine-3-carboxamide
    35298
    R7L    		 1 C20 H20 N4 O6 S InChI=1S/C20H20N4O6S/c1-2
    7-14-6-4-7-15(28-2)19(14)
    31(25,26)23-20-18-16(29-3
    )10-13(11-17(18)30-22-20)
    12-24-9-5-8-21-24/h4-11H,
    12H2,1-3H3,(H,22,23);
    VNSQFPFWUAZOTQ-UHFFFAOYSA-N    		 COc1cccc(c1S(=O)(=O)Nc2c3c(cc(cc3OC)Cn4c
    ccn4)on2)OC; COc1cc(Cn2cccn2)cc3onc(N[S]
    (=O)(=O)c4c(OC)cccc4OC)c13; COc1cccc(OC)
    c1S(=O)(=O)Nc1noc2cc(cc(OC)c21)Cn1cccn1    		 2,6-dimethoxy-N-{4-methoxy-6-[(1H-pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl}benzene-1-sulfonamide
    35299
    R7M
    ZINC000000305070    		 5 C12 H9 F5 O4 InChI=1S/C12H9F5O4/c1-20-
    6-2-3-7-8(18)5-10(19,21-9
    (7)4-6)11(13,14)12(15,16)
    17/h2-4,19H,5H2,1H3/t10-/
    m1/s1;
    NQJASZMLBMBHRG-SNVBAGLBSA-N    		 C2(CC(=O)c1c(cc(cc1)OC)O2)(C(F)(F)C(F)(F
    )F)O; COc1ccc2C(=O)C[C@@](O)(Oc2c1)C(F)(
    F)C(F)(F)F; COc1ccc2c(c1)O[C@](CC2=O)(C(
    C(F)(F)F)(F)F)O; COc1ccc2C(=O)C[C](O)(Oc
    2c1)C(F)(F)C(F)(F)F; COc1ccc2c(c1)OC(CC2
    =O)(C(C(F)(F)F)(F)F)O    		 (2R)-2-hydroxy-7-methoxy-2-(pentafluoroethyl)-2,3-dihydro-4H-1-benzopyran-4-one
    35300
    R7N    		 1 C24 H27 F2 N5 O6 S InChI=1S/C24H27F2N5O6S/c2
    5-17-2-1-16(19(26)12-17)1
    4-29-23(32)20-21(27)18-11
    -15(13-28-22(18)31(34)24(
    20)33)3-9-38(35,36)10-6-3
    0-4-7-37-8-5-30/h1-2,11-1
    3,34H,3-10,14,27H2,(H,29,
    32);
    TUOKQVWMLFSRNN-UHFFFAOYSA-N    		 c1cc(c(cc1F)F)CNC(=O)C2=C(c3cc(cnc3N(C2=
    O)O)CCS(=O)(=O)CCN4CCOCC4)N; NC1=C(C(=O)
    NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CC[S](=O)(
    =O)CCN4CCOCC4)cc13    		 4-azanyl-~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[2-(2-morpholin-4-ylethylsulfonyl)ethyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide;
    INSTI XZ447
    35301
    R7O
    CHEMBL402915
    ZINC000004098515    		 2 C21 H20 O13 InChI=1S/C21H20O13/c22-5-
    11-13(27)15(29)17(31)21(3
    2-11)34-19-10(26)4-9(25)1
    2-14(28)16(30)18(33-20(12
    )19)6-1-2-7(23)8(24)3-6/h
    1-4,11,13,15,17,21-27,29-
    31H,5H2/t11-,13-,15+,17-,
    21+/m1/s1;
    SJRXVLUZMMDCNG-KKPQBLLMSA-N    		 OC[CH]1O[CH](Oc2c(O)cc(O)c3C(=O)C(=C(Oc2
    3)c4ccc(O)c(O)c4)O)[CH](O)[CH](O)[CH]1O;
    OC[C@H]1O[C@@H](Oc2c(O)cc(O)c3C(=O)C(=C
    (Oc23)c4ccc(O)c(O)c4)O)[C@H](O)[C@@H](O)
    [C@@H]1O; c1cc(c(cc1C2=C(C(=O)c3c(cc(c(c
    3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O; c1
    cc(c(cc1C2=C(C(=O)c3c(cc(c(c3O2)O[C@H]4[
    C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
    )O)O)O    		 Gossypin;
    2-[3,4-bis(oxidanyl)phenyl]-8-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5,7-tris(oxidanyl)chromen-4-one;
    2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
    35302
    R7P
    CHEMBL4792672    		 2 C25 H29 N7 O2 InChI=1S/C25H29N7O2/c1-14
    -5-7-18-20(9-14)29-25(33)
    30-21-11-26-24(31-23(18)2
    1)28-19-8-6-17(10-22(19)3
    4-4)32-12-15(2)27-16(3)13
    -32/h5-11,15-16,27H,12-13
    H2,1-4H3,(H,26,28,31)(H2,
    29,30,33)/t15-,16+;
    YEUMCRKFUPOKOM-IYBDPMFKSA-N    		 Cc1ccc-2c(c1)NC(=O)Nc3c2nc(nc3)Nc4ccc(cc
    4OC)N5C[C@H](N[C@H](C5)C)C; COc1cc(ccc1N
    c2ncc3NC(=O)Nc4cc(C)ccc4c3n2)N5C[C@H](C)
    N[C@H](C)C5; Cc1ccc-2c(c1)NC(=O)Nc3c2nc(
    nc3)Nc4ccc(cc4OC)N5CC(NC(C5)C)C; COc1cc(
    ccc1Nc2ncc3NC(=O)Nc4cc(C)ccc4c3n2)N5C[CH
    ](C)N[CH](C)C5; COc1cc(ccc1Nc4ncc3NC(=O)
    Nc2cc(C)ccc2c3n4)N5CC(C)NC(C)C5    		 2-({4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl}amino)-9-methyl-5,7-dihydro-6H-pyrimido[5,4-d][1,3]benzodiazepin-6-one
    35303
    R7Q
    ZINC000002165411    		 1 C11 H14 O InChI=1S/C11H14O/c1-8(2)1
    1(12)10-6-4-9(3)5-7-10/h4
    -8H,1-3H3;
    VLKIRFAISMBUCB-UHFFFAOYSA-N    		 Cc1ccc(cc1)C(=O)C(C)C; CC(C)C(=O)c1ccc(C
    )cc1    		 2-methyl-1-(4-methylphenyl)propan-1-one;
    2,4'-Dimethylpropiophenone
    35304
    R7R    		 6 C6 H12 O8 S InChI=1S/C6H12O8S/c7-3-2(
    1-15(11,12)13)14-6(10)5(9
    )4(3)8/h2-10H,1H2,(H,11,1
    2,13)/t2-,3-,4+,5-,6+/m1/
    s1;
    QFBWOLBPVQLZEH-DVKNGEFBSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O
    )O)O)S(=O)(=O)O; C(C1C(C(C(C(O1)O)O)O)O)
    S(=O)(=O)O; O[C@H]1O[C@H](C[S](O)(=O)=O)
    [C@@H](O)[C@H](O)[C@H]1O; O[CH]1O[CH](C[
    S](O)(=O)=O)[CH](O)[CH](O)[CH]1O    		 sulfoquinovose;
    [(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methanesulfonic acid
    35305
    R7S
    CHEMBL4642013    		 4 C21 H24 F N5 O2 S InChI=1S/C21H24FN5O2S/c1-
    21(2,29)18(22)10-24-20(28
    )14-9-23-19(8-16(14)26-12
    -3-4-12)27-13-5-6-15-17(7
    -13)30-11-25-15/h5-9,11-1
    2,18,29H,3-4,10H2,1-2H3,(
    H,24,28)(H2,23,26,27)/t18
    -/m1/s1;
    SHENXRCDBJGWNU-GOSISDBHSA-N    		 CC(C)(C(CNC(=O)c1cnc(cc1NC2CC2)Nc3ccc4c(
    c3)scn4)F)O; CC(O)(C)C(F)CNC(=O)c4c(NC1C
    C1)cc(Nc3ccc2ncsc2c3)nc4; CC(C)(O)[CH](F
    )CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC4CC4;
    CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc
    3c2)cc1NC4CC4; CC(C)([C@@H](CNC(=O)c1cnc
    (cc1NC2CC2)Nc3ccc4c(c3)scn4)F)O    		 6-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
    35306
    R7T
    ZINC000034936268    		 2 C12 H10 O2 S InChI=1S/C12H10O2S/c13-12
    (14)10-5-3-9(4-6-10)8-11-
    2-1-7-15-11/h1-7H,8H2,(H,
    13,14);
    OAIBKSRZDOMJKZ-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1)Cc2cccs2; c1cc(sc1)Cc2cc
    c(cc2)C(=O)O; OC(=O)c1ccc(Cc2sccc2)cc1    		 4-[(thiophen-2-yl)methyl]benzoic acid
    35307
    R7U    		 1 C47 H65 N7 O Ru InChI=1S/C27H31N3O.C10H18
    N2.C10H16N2.Ru/c1-30(2)23
    -12-8-13-24(20-23)31-19-7
    -5-3-4-6-10-21-16-18-29-2
    7-25(21)15-14-22-11-9-17-
    28-26(22)27;2*1-3-7-11-9(
    5-1)10-6-2-4-8-12-10;/h8-
    9,11-18,20H,3-7,10,19H2,1
    -2H3;9-10H,1-8H2;1,5,9-10
    H,2-4,6-8H2;/q3*-2;+6/t;;
    9-,10?;/m..1./s1;
    IMQTUEGSOQVAKT-VRDUHUMSSA-N    		 CN(C)c1cccc(c1)OCCCCCCCC2=C3C=CC4=CC=CN5
    C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC
    1C1N7CCC=C1)C=C2; CN(C)c1cccc(OCCCCCCCC2
    =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; CN(C)c1cccc(OCCCCCCCC2=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; O(c1cccc(N(C)C)c1)CCC
    CCCCC4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%
    11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11
    CCCC%10    		 RUTHENIUM WIRE, 7 CARBON LINKER;
    BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[7-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)HEP TYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
    35308
    R7V
    CHEMBL4634542    		 1 C30 H29 F8 N O5 S InChI=1S/C30H29F8NO5S/c1-
    16-14-18(26(41)42)2-9-22(
    16)25(40)39-13-12-27(45(4
    3,44)21-7-5-20(31)6-8-21)
    23-10-4-19(15-17(23)3-11-
    24(27)39)28(32,29(33,34)3
    5)30(36,37)38/h4-8,10,15-
    16,18,22,24H,2-3,9,11-14H
    2,1H3,(H,41,42)/t16-,18+,
    22+,24+,27+/m0/s1;
    JQORWGARJVSRBA-QOTTZFGFSA-N    		 C[CH]1C[CH](CC[CH]1C(=O)N2CC[C]3([CH]2CC
    c4cc(ccc34)C(F)(C(F)(F)F)C(F)(F)F)[S](=O
    )(=O)c5ccc(F)cc5)C(O)=O; C[C@H]1C[C@@H](
    CC[C@H]1C(=O)N2CC[C@@]3([C@H]2CCc4cc(ccc
    34)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5c
    cc(F)cc5)C(O)=O; CC1CC(CCC1C(=O)N2CCC3(C
    2CCc4c3ccc(c4)C(C(F)(F)F)(C(F)(F)F)F)S(=
    O)(=O)c5ccc(cc5)F)C(=O)O; c1c(cc2c(c1)C3
    (C(CC2)N(CC3)C(=O)C4CCC(CC4C)C(O)=O)S(c5
    ccc(cc5)F)(=O)=O)C(C(F)(F)F)(F)C(F)(F)F;
    C[C@H]1C[C@@H](CC[C@H]1C(=O)N2CC[C@@]3(
    [C@H]2CCc4c3ccc(c4)C(C(F)(F)F)(C(F)(F)F)
    F)S(=O)(=O)c5ccc(cc5)F)C(=O)O    		 (1R,3S,4R)-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
    35309
    R7W    		 1 C13 H8 N2 O2 S InChI=1S/C13H8N2O2S/c16-1
    2-11(18-13(17)15-12)7-8-3
    -4-10-9(6-8)2-1-5-14-10/h
    1-7H,(H,15,16,17)/b11-7-;
    CBNBVOIOQAFDLQ-XFFZJAGNSA-N    		 c1cc2cc(ccc2nc1)/C=C\3/C(=O)NC(=O)S3; O=
    C1NC(=O)C(S1)=Cc2ccc3ncccc3c2; O=C1NC(=O
    )\C(S1)=C\c2ccc3ncccc3c2; c1cc2cc(ccc2nc
    1)C=C3C(=O)NC(=O)S3    		 (5~{Z})-5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione
    35310
    R7X
    CHEMBL5218908    		 4 C20 H20 Br N3 O3 InChI=1S/C20H20BrN3O3/c1-
    13(25)15-6-2-5-14(11-15)1
    2-19(26)24-10-4-7-16(24)2
    0(27)23-18-9-3-8-17(21)22
    -18/h2-3,5-6,8-9,11,16H,4
    ,7,10,12H2,1H3,(H,22,23,2
    7)/t16-/m0/s1;
    QSBZTVCVCZZWLK-INIZCTEOSA-N    		 CC(=O)c1cccc(c1)CC(=O)N2CCC[C@H]2C(=O)Nc
    3cccc(n3)Br; CC(=O)c1cccc(c1)CC(=O)N2CCC
    C2C(=O)Nc3cccc(n3)Br; CC(=O)c1cccc(CC(=O
    )N2CCC[CH]2C(=O)Nc3cccc(Br)n3)c1; CC(=O)
    c1cccc(CC(=O)N2CCC[C@H]2C(=O)Nc3cccc(Br)
    n3)c1; O=C(Nc1cccc(Br)n1)C1CCCN1C(=O)Cc1
    cccc(c1)C(C)=O    		 1-[(3-acetylphenyl)acetyl]-N-(6-bromopyridin-2-yl)-L-prolinamide
    35311
    R7Y    		 2 C20 H39 N5 O10 InChI=1S/C20H39N5O10/c1-6
    (27)25-9-3-10(28)11(4-21)
    32-19(9)34-17-7(22)2-8(23
    )18(16(17)31)35-20-15(30)
    13(24)14(29)12(5-26)33-20
    /h7-20,26,28-31H,2-5,21-2
    4H2,1H3,(H,25,27)/t7-,8+,
    9+,10-,11+,12+,13-,14+,15
    +,16-,17+,18-,19+,20+/m0/
    s1;
    DMDYSSAQCCMAGB-VMNCQBCKSA-N    		 CC(=O)N[CH]1C[CH](O)[CH](CN)O[CH]1O[CH]2
    [CH](N)C[CH](N)[CH](O[CH]3O[CH](CO)[CH](
    O)[CH](N)[CH]3O)[CH]2O; CC(=O)N[C@@H]1C[
    C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](C[C@H]
    ([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@
    @H]([C@H](O3)CO)O)N)O)N)N)CN)O; CC(=O)NC
    1CC(C(OC1OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)
    O)N)O)N)N)CN)O; CC(=O)N[C@@H]1C[C@H](O)[
    C@@H](CN)O[C@@H]1O[C@@H]2[C@@H](N)C[C@@H
    ](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H
    ](N)[C@H]3O)[C@H]2O; CC(=O)NC1CC(C(OC1OC
    2C(N)CC(C(C2O)OC3OC(CO)C(O)C(C3O)N)N)CN)
    O    		 (1S,2S,3R,4S,6R)-3-{[2-(acetylamino)-6-amino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyl]oxy}-4,6-diamino-2-hydroxycycloh exyl 3-amino-3-deoxy-alpha-D-glucopyranoside;
    acetylated-tobramycin
    35312
    R7Z
    CHEMBL4862381    		 1 C21 H23 F N2 O3 InChI=1S/C21H23FN2O3/c1-3
    -6-18(20(26)13-7-4-9-16(2
    2)12(13)2)24-21(27)14-8-5
    -10-17-15(14)11-19(25)23-
    17/h4-5,7-10,18,20,26H,3,
    6,11H2,1-2H3,(H,23,25)(H,
    24,27)/t18-,20+/m1/s1;
    MSZBLPYPBQYDNI-QUCCMNQESA-N    		 CCC[C@@H](NC(=O)c1cccc2NC(=O)Cc12)[C@@H]
    (O)c3cccc(F)c3C; CCC[C@H]([C@H](c1cccc(c
    1C)F)O)NC(=O)c2cccc3c2CC(=O)N3; CCCC(C(c
    1cccc(c1C)F)O)NC(=O)c2cccc3c2CC(=O)N3; C
    CC[CH](NC(=O)c1cccc2NC(=O)Cc12)[CH](O)c3
    cccc(F)c3C    		 ~{N}-[(1~{S},2~{R})-1-(3-fluoranyl-2-methyl-phenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-1,3-dihydroindole-4-carboxamide
    35313
    R80    		 1 C11 H12 Cl2 N2 O3 S InChI=1S/C11H12Cl2N2O3S/c
    1-7-4-11(16)14-19(17,18)1
    5(7)6-8-2-3-9(12)10(13)5-
    8/h2-3,5,7H,4,6H2,1H3,(H,
    14,16)/t7-/m0/s1;
    YDNHYTFVPIAPCK-ZETCQYMHSA-N    		 O=C1CC(C)N(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)N1
    ; C[CH]1CC(=O)N[S](=O)(=O)N1Cc2ccc(Cl)c(
    Cl)c2; C[C@H]1CC(=O)N[S](=O)(=O)N1Cc2ccc
    (Cl)c(Cl)c2; CC1CC(=O)NS(=O)(=O)N1Cc2ccc
    (c(c2)Cl)Cl    		 (5S)-6-[(3,4-dichlorophenyl)methyl]-5-methyl-1lambda~6~,2,6-thiadiazinane-1,1,3-trione
    35314
    R81    		 3 C32 H36 N6 O4 InChI=1S/C32H36N6O4/c1-21
    -25(5-3-7-27(21)37-31(41)
    29-11-9-23(19-35-29)17-33
    -13-15-39)26-6-4-8-28(22(
    26)2)38-32(42)30-12-10-24
    (20-36-30)18-34-14-16-40/
    h3-12,19-20,33-34,39-40H,
    13-18H2,1-2H3,(H,37,41)(H
    ,38,42);
    FZEPAZRIEAMJFE-UHFFFAOYSA-N    		 C(NCc4ccc(C(=O)Nc3c(c(c2c(c(NC(c1ncc(cc1
    )CNCCO)=O)ccc2)C)ccc3)C)nc4)CO; Cc1c(ccc
    c1NC(=O)c2ccc(cn2)CNCCO)c3cccc(c3C)NC(=O
    )c4ccc(cn4)CNCCO; Cc1c(NC(=O)c2ccc(CNCCO
    )cn2)cccc1c3cccc(NC(=O)c4ccc(CNCCO)cn4)c
    3C    		 N,N'-(2,2'-dimethyl[1,1'-biphenyl]-3,3'-diyl)bis(5-{[(2-hydroxyethyl)amino]methyl}pyridine-2-carboxamide)
    35315
    R82
    CHEMBL3414896
    ZINC000004241543    		 2 C19 H22 N2 O5 S InChI=1S/C19H22N2O5S/c1-1
    2-9-14-7-5-6-8-16(14)21(1
    2)27(23,24)19-10-15(20-13
    (2)22)17(25-3)11-18(19)26
    -4/h5-8,10-12H,9H2,1-4H3,
    (H,20,22)/t12-/m1/s1;
    WCESRWVTCVMYMU-GFCCVEGCSA-N    		 C[C@@H]1Cc2ccccc2N1S(=O)(=O)c3cc(c(cc3OC
    )OC)NC(=O)C; O=C(Nc1cc(c(OC)cc1OC)S(=O)(
    =O)N3c2ccccc2CC3C)C; COc1cc(OC)c(cc1NC(C
    )=O)[S](=O)(=O)N2[C@H](C)Cc3ccccc23; CC1
    Cc2ccccc2N1S(=O)(=O)c3cc(c(cc3OC)OC)NC(=
    O)C; COc1cc(OC)c(cc1NC(C)=O)[S](=O)(=O)N
    2[CH](C)Cc3ccccc23    		 N-(2,4-dimethoxy-5-{[(2R)-2-methyl-2,3-dihydro-1H-indol-1-yl]sulfonyl}phenyl)acetamide
    35316
    R83
    CHEMBL1951180
    ZINC000073293836    		 1 C22 H29 N3 O5 S InChI=1S/C22H29N3O5S/c1-1
    6(26)24-18-13-22(21(30-3)
    14-20(18)29-2)31(27,28)23
    -15-17-9-5-6-10-19(17)25-
    11-7-4-8-12-25/h5-6,9-10,
    13-14,23H,4,7-8,11-12,15H
    2,1-3H3,(H,24,26);
    LDJDHSINBFNMFS-UHFFFAOYSA-N    		 CC(=O)Nc1cc(c(cc1OC)OC)S(=O)(=O)NCc2cccc
    c2N3CCCCC3; COc1cc(OC)c(cc1NC(C)=O)[S](=
    O)(=O)NCc2ccccc2N3CCCCC3; O=C(Nc1cc(c(OC
    )cc1OC)S(=O)(=O)NCc2ccccc2N3CCCCC3)C    		 N-{2,4-DIMETHOXY-5-[(2-PIPERIDIN-1-YLBENZYL)sulfamoyl]phenyl}acetamide
    35317
    R84
    CHEMBL1951184
    ZINC000073279645    		 1 C29 H37 N3 O11 S InChI=1S/C29H37N3O11S/c1-
    41-23-16-24(42-2)25(15-21
    (23)31-26(33)7-8-27(34)35
    )44(39,40)30-17-20-5-3-4-
    6-22(20)32-13-11-19(12-14
    -32)18-43-29(38)10-9-28(3
    6)37/h3-6,15-16,19,30H,7-
    14,17-18H2,1-2H3,(H,31,33
    )(H,34,35)(H,36,37);
    PRDHHOYRFMTLDT-UHFFFAOYSA-N    		 COc1cc(OC)c(cc1NC(=O)CCC(O)=O)[S](=O)(=O
    )NCc2ccccc2N3CCC(CC3)COC(=O)CCC(O)=O; O=
    C(O)CCC(=O)Nc1cc(c(OC)cc1OC)S(=O)(=O)NCc
    2ccccc2N3CCC(CC3)COC(=O)CCC(=O)O; COc1cc
    (c(cc1NC(=O)CCC(=O)O)S(=O)(=O)NCc2ccccc2
    N3CCC(CC3)COC(=O)CCC(=O)O)OC    		 4-{[1-(2-{[({5-[(3-carboxypropanoyl)amino]-2,4-dimethoxyphenyl}sulfonyl)amino]methyl}phenyl)piperidin-4-yl]methoxy}-4-oxobutanoic acid
    35318
    R85
    CHEMBL5086066    		 1 C30 H38 Cl N8 O2 P InChI=1S/C30H38ClN8O2P/c1
    -37(2)21-11-13-39(14-12-2
    1)26-16-27(41-4)25(15-22(
    26)20-17-33-38(3)19-20)35
    -30-32-18-23(31)29(36-30)
    34-24-9-7-8-10-28(24)42(5
    ,6)40/h7-10,15-19,21H,11-
    14H2,1-6H3,(H2,32,34,35,3
    6);
    VRANZECSVKDQPO-UHFFFAOYSA-N    		 COc1cc(N2CCC(CC2)N(C)C)c(cc1Nc3ncc(Cl)c(
    Nc4ccccc4[P](C)(C)=O)n3)c5cnn(C)c5; Cn1c
    c(cn1)c2cc(c(cc2N3CCC(CC3)N(C)C)OC)Nc4nc
    c(c(n4)Nc5ccccc5P(=O)(C)C)Cl    		 5-chloranyl-~{N}2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
    35319
    R86
    ZINC000016052315    		 1 C27 H35 N7 O3 InChI=1S/C27H35N7O3/c1-19
    (2)26(36)34-14-13-32(24-1
    5-20(3)30-27(31-24)33-12-
    11-28-18-33)17-22(34)16-2
    5(35)29-10-9-21-5-7-23(37
    -4)8-6-21/h5-8,11-12,15,1
    8-19,22H,9-10,13-14,16-17
    H2,1-4H3,(H,29,35)/t22-/m
    1/s1;
    TXTGZZWQXUQSGH-JOCHJYFZSA-N    		 Cc1cc(nc(n1)n2ccnc2)N3CCN(C(C3)CC(=O)NCC
    c4ccc(cc4)OC)C(=O)C(C)C; Cc1cc(nc(n1)n2c
    cnc2)N3CCN([C@@H](C3)CC(=O)NCCc4ccc(cc4)
    OC)C(=O)C(C)C; O=C(N3CCN(c1nc(nc(c1)C)n2
    ccnc2)CC3CC(=O)NCCc4ccc(OC)cc4)C(C)C; CO
    c1ccc(CCNC(=O)C[CH]2CN(CCN2C(=O)C(C)C)c3
    cc(C)nc(n3)n4ccnc4)cc1; COc1ccc(CCNC(=O)
    C[C@@H]2CN(CCN2C(=O)C(C)C)c3cc(C)nc(n3)n
    4ccnc4)cc1    		 2-{(2R)-4-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-1-ISOBUTYRYLPIPERAZIN-2-YL}-N-[2-(4-METHOXYPHENYL)ETHYL]ACETAMIDE
    35320
    R87    		 1 C20 H16 Cl F N2 O3 InChI=1S/C20H16ClFN2O3/c1
    -26-20(6-7-27-18-5-2-13(2
    1)9-16(18)20)19(25)24-17-
    11-23-10-12-8-14(22)3-4-1
    5(12)17/h2-5,8-11H,6-7H2,
    1H3,(H,24,25)/t20-/m0/s1;
    FQAWNARVGLFFLT-FQEVSTJZSA-N    		 COC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3ccc
    (c4)F; Fc1ccc2c(c1)cncc2NC(=O)C1(CCOc2cc
    c(Cl)cc21)OC; CO[C]1(CCOc2ccc(Cl)cc12)C(
    =O)Nc3cncc4cc(F)ccc34; CO[C@]1(CCOc2c1cc
    (cc2)Cl)C(=O)Nc3cncc4c3ccc(c4)F; CO[C@]1
    (CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4cc(F)ccc3
    4    		 (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    35321
    R88
    CHEMBL62855
    DB08458
    ZINC000003581390    		 3 C21 H22 Br N O2 InChI=1S/C21H22BrNO2/c1-2
    3(19-10-11-19)14-2-3-15-2
    5-20-12-6-17(7-13-20)21(2
    4)16-4-8-18(22)9-5-16/h2-
    9,12-13,19H,10-11,14-15H2
    ,1H3/b3-2+;
    JAZMZJDLZUDIDG-NSCUHMNNSA-N    		 CN(C/C=C/COc1ccc(cc1)C(=O)c2ccc(Br)cc2)C
    3CC3; CN(CC=CCOc1ccc(cc1)C(=O)c2ccc(cc2)
    Br)C3CC3; C[N@@](C\C=C\COc1ccc(cc1)C(=O)
    c2ccc(cc2)Br)C3CC3; Brc1ccc(cc1)C(=O)c3c
    cc(OC/C=C/CN(C)C2CC2)cc3; CN(CC=CCOc1ccc
    (cc1)C(=O)c2ccc(Br)cc2)C3CC3    		 (4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BUT-2-ENYL}OXY)PHENYL]METHANONE
    35322
    R89    		 12 C24 H20 Cl F3 N4 O InChI=1S/C24H20ClF3N4O/c2
    5-19-3-1-2-17(12-19)13-30
    -10-8-21-20(15-30)22(33)3
    2(23-29-9-11-31(21)23)14-
    16-4-6-18(7-5-16)24(26,27
    )28/h1-7,9,11-12H,8,10,13
    -15H2;
    YLOGPPCKNRATOS-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)CN2CCC3=C(C2)C(=O)N(c4n3cc
    n4)Cc5ccc(cc5)C(F)(F)F; FC(F)(F)c1ccc(CN
    2C(=O)C3=C(CCN(Cc4cccc(Cl)c4)C3)n5ccnc25
    )cc1    		 11-[(3-chlorophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5-trien-8-one
    35323
    R8A
    CHEMBL4438468
    ZINC000019735472    		 5 C6 H8 N2 O InChI=1S/C6H8N2O/c7-6-5(4
    -9)2-1-3-8-6/h1-3,9H,4H2,
    (H2,7,8);
    FEIACFYXEWBKHU-UHFFFAOYSA-N    		 c1nc(N)c(CO)cc1; c1cc(c(nc1)N)CO; Nc1ncc
    cc1CO    		 (2-aminopyridin-3-yl)methanol
    35324
    R8B
    CHEMBL4853061    		 2 C18 H21 N O8 InChI=1S/C18H21NO8/c1-25-
    18-15(22)16(14(21)13(7-20
    )27-18)26-8-11-5-4-9-2-3-
    10(17(23)24)6-12(9)19-11/
    h2-6,13-16,18,20-22H,7-8H
    2,1H3,(H,23,24)/t13-,14+,
    15-,16+,18-/m1/s1;
    OBYVIVUJQDGTKI-RIUYPTKQSA-N    		 CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O
    )OCc2ccc3ccc(cc3n2)C(=O)O)O; CO[CH]1O[CH
    ](CO)[CH](O)[CH](OCc2ccc3ccc(cc3n2)C(O)=
    O)[CH]1O; COC1C(C(C(C(O1)CO)O)OCc2ccc3cc
    c(cc3n2)C(=O)O)O; CO[C@@H]1O[C@H](CO)[C@
    H](O)[C@H](OCc2ccc3ccc(cc3n2)C(O)=O)[C@H
    ]1O    		 methyl 3-O-((7-carboxy) quinolin-2-yl)-methyl)-beta-D-galactopyranoside;
    2-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]quinoline-7-carboxylic acid
    35325
    R8C
    CHEMBL3915997
    ZINC000114682226    		 1 C24 H19 F4 N3 O2 InChI=1S/C24H19F4N3O2/c1-
    15(30-23(32)24(26,27)28)2
    2(16-5-3-2-4-6-16)33-20-1
    1-12-21-17(13-20)14-29-31
    (21)19-9-7-18(25)8-10-19/
    h2-15,22H,1H3,(H,30,32)/t
    15-,22-/m0/s1;
    UITKQZZSZUEHEA-NYHFZMIOSA-N    		 C[C@@H]([C@@H](c1ccccc1)Oc2ccc3c(c2)cnn3
    c4ccc(cc4)F)NC(=O)C(F)(F)F; C[CH](NC(=O)
    C(F)(F)F)[CH](Oc1ccc2n(ncc2c1)c3ccc(F)cc
    3)c4ccccc4; CC(C(c1ccccc1)Oc2ccc3c(c2)cn
    n3c4ccc(cc4)F)NC(=O)C(F)(F)F; CC(C(Oc1cc
    2c(cc1)n(nc2)c3ccc(F)cc3)c4ccccc4)NC(=O)
    C(F)(F)F; C[C@H](NC(=O)C(F)(F)F)[C@H](Oc
    1ccc2n(ncc2c1)c3ccc(F)cc3)c4ccccc4    		 2,2,2-trifluoro-N-[(1R,2S)-1-{[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy}-1-phenylpropan-2-yl]acetamide
    35326
    R8D
    CHEMBL491019
    DB08459
    ZINC000034891664    		 1 C20 H12 Cl2 N4 O2 InChI=1S/C20H12Cl2N4O2/c2
    1-13-6-12(10-23)7-15(8-13
    )28-19-9-14(3-4-17(19)22)
    27-11-18-16-2-1-5-24-20(1
    6)26-25-18/h1-9H,11H2,(H,
    24,25,26);
    SVMHTBVIPYVDIL-UHFFFAOYSA-N    		 Clc1cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)c
    c(c1)C#N; c1cc2c(n[nH]c2nc1)COc3ccc(c(c3
    )Oc4cc(cc(c4)Cl)C#N)Cl; N#Cc4cc(Oc3c(Cl)
    ccc(OCc2nnc1ncccc12)c3)cc(Cl)c4    		 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile
    35327
    R8E
    CHEMBL489586
    DB08460
    ZINC000034891728    		 2 C20 H13 Cl2 N5 O2 InChI=1S/C20H13Cl2N5O2/c2
    1-12-5-11(9-23)6-14(7-12)
    29-18-8-13(1-3-16(18)22)2
    8-10-17-15-2-4-19(24)25-2
    0(15)27-26-17/h1-8H,10H2,
    (H3,24,25,26,27);
    KXDIHAQCVNNLIB-UHFFFAOYSA-N    		 Nc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N
    )c3)n[nH]c2n1; N#Cc4cc(Oc3c(Cl)ccc(OCc2n
    nc1nc(ccc12)N)c3)cc(Cl)c4; c1cc(c(cc1OCc
    2c3ccc(nc3[nH]n2)N)Oc4cc(cc(c4)Cl)C#N)Cl    		 3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile
    35328
    R8F    		 2 C14 H11 N5 O3 InChI=1S/C14H11N5O3/c20-3
    -8-2-19(11-1-10(8)9(4-21)
    5-22-11)14-12-13(16-6-15-
    12)17-7-18-14/h2-7,10-11H
    ,1H2,(H,15,16,17,18)/t10-
    ,11+/m0/s1;
    JDSDLPGCRCFXJZ-WDEREUQCSA-N    		 c1[nH]c2c(n1)ncnc2N3C=C(C4CC3OC=C4C=O)C=
    O; c1[nH]c2c(n1)ncnc2N3C=C([C@@H]4C[C@H]
    3OC=C4C=O)C=O; O=CC1=CO[CH]2C[CH]1C(=CN2
    c3ncnc4nc[nH]c34)C=O; O=CC1=CO[C@@H]2C[C
    @H]1C(=CN2c3ncnc4nc[nH]c34)C=O    		 (1R,5S)-8-(9H-purin-6-yl)-2-oxa-8-azabicyclo[3.3.1]nona-3,6-diene-4,6-dicarbaldehyde;
    (1~{R},5~{S})-8-(7~{H}-purin-6-yl)-2-oxa-8-azabicyclo[3.3.1]nona-3,6-diene-4,6-dicarbaldehyde
    35329
    R8G
    CHEMBL1269245
    ZINC000095544561    		 0 C46 H72 N12 O4 InChI=1S/C46H72N12O4/c1-4
    9-17-25-53(26-18-49)11-5-
    9-47-37-33-35-40-39-36(44
    (60)57(45(61)41(37)39)15-
    7-13-55-29-21-51(3)22-30-
    55)34-38(48-10-6-12-54-27
    -19-50(2)20-28-54)42(40)4
    6(62)58(43(35)59)16-8-14-
    56-31-23-52(4)24-32-56/h3
    3-34,47-48H,5-32H2,1-4H3;
    KISMKSDSZPCOMD-UHFFFAOYSA-N    		 CN1CCN(CCCNc2cc3C(=O)N(CCCN4CCN(C)CC4)C(
    =O)c5c(NCCCN6CCN(C)CC6)cc7C(=O)N(CCCN8CC
    N(C)CC8)C(=O)c2c7c35)CC1; O=C6c2c5c3c(c(
    NCCCN1CCN(C)CC1)c2)C(=O)N(C(=O)c3cc(NCCC
    N4CCN(C)CC4)c5C(=O)N6CCCN7CCN(CC7)C)CCCN
    8CCN(C)CC8; CN1CCN(CC1)CCCNc2cc3c4c5c2C(
    =O)N(C(=O)c5cc(c4C(=O)N(C3=O)CCCN6CCN(CC
    6)C)NCCCN7CCN(CC7)C)CCCN8CCN(CC8)C    		 2,7-bis[3-(4-methylpiperazin-1-yl)propyl]-4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
    35330
    R8H    		 3 C28 H30 N4 O4 InChI=1S/C28H30N4O4/c33-2
    5-15-14-24(32(25)19-21-11
    -5-2-6-12-21)27(35)31-23(
    17-20-9-3-1-4-10-20)26(34
    )28(36)30-18-22-13-7-8-16
    -29-22/h1-13,16,23-24,26,
    34H,14-15,17-19H2,(H,30,3
    6)(H,31,35)/t23-,24-,26+/
    m1/s1;
    LGWQYJCCERJRJX-MZKUHISZSA-N    		 c1ccc(cc1)CC(C(C(=O)NCc2ccccn2)O)NC(=O)C
    3CCC(=O)N3Cc4ccccc4; O[CH]([CH](Cc1ccccc
    1)NC(=O)[CH]2CCC(=O)N2Cc3ccccc3)C(=O)NCc
    4ccccn4; c1ccc(cc1)C[C@H]([C@@H](C(=O)NC
    c2ccccn2)O)NC(=O)[C@H]3CCC(=O)N3Cc4ccccc
    4; O[C@@H]([C@@H](Cc1ccccc1)NC(=O)[C@H]2
    CCC(=O)N2Cc3ccccc3)C(=O)NCc4ccccn4    		 (2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide
    35331
    R8I    		 1 C23 H20 Cl N5 O2 InChI=1S/C23H20ClN5O2/c24
    -17-6-5-16-12-29(14-22(30
    )27-8-7-25)13-20(19(16)9-
    17)23(31)28-21-11-26-10-1
    5-3-1-2-4-18(15)21/h1-6,9
    -11,20H,8,12-14H2,(H,27,3
    0)(H,28,31)/t20-/m1/s1;
    LMKSIQRBKBYNDJ-HXUWFJFHSA-N    		 Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)
    c2c1)CC(=O)NCC#N; N#CCNC(=O)CN1Cc2ccc(Cl
    )cc2C(C1)C(=O)Nc1cncc2ccccc21; c1ccc2c(c
    1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)CC(=O)N
    CC#N; c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc
    4c3cc(cc4)Cl)CC(=O)NCC#N; Clc1ccc2CN(C[C
    H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NCC#N    		 (4S)-6-chloro-2-{2-[(cyanomethyl)amino]-2-oxoethyl}-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35332
    R8J
    ZINC000167031557    		 3 C11 H8 N6 O3 InChI=1S/C11H8N6O3/c18-10
    -8(16-4-3-13-15-16)6-14-1
    7(10)9-2-1-7(5-12-9)11(19
    )20/h1-6,14H,(H,19,20);
    MRJSXXCYZJCFSP-UHFFFAOYSA-N    		 c1cc(ncc1C(=O)O)N2C(=O)C(=CN2)n3ccnn3; O
    C(=O)c1ccc(nc1)N2NC=C(n3ccnn3)C2=O    		 6-(5-oxo-4-(1H-1,2,3-triazol-1-yl)-2,5-dihydro-1H-pyrazol-1-yl)nicotinic acid
    35333
    R8K    		 1 C19 H19 F2 N5 O3 S InChI=1S/C19H19F2N5O3S/c1
    -30(28,29)25-17(27)19(21)
    9-26(8-18(19)5-2-6-18)16-
    14-12-4-3-11(20)7-13(12)2
    4-15(14)22-10-23-16/h3-4,
    7,10H,2,5-6,8-9H2,1H3,(H,
    25,27)(H,22,23,24)/t19-/m
    0/s1;
    KZZPVTBGUAEVQI-IBGZPJMESA-N    		 CS(=O)(=O)NC(=O)C1(F)CN(CC21CCC2)c1ncnc2
    [NH]c3cc(F)ccc3c12; C[S](=O)(=O)NC(=O)[C
    ]1(F)CN(CC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c
    34; C[S](=O)(=O)NC(=O)[C@@]1(F)CN(CC12CC
    C2)c3ncnc4[nH]c5cc(F)ccc5c34; CS(=O)(=O)
    NC(=O)C1(CN(CC12CCC2)c3c4c5ccc(cc5[nH]c4
    ncn3)F)F; CS(=O)(=O)NC(=O)[C@]1(CN(CC12C
    CC2)c3c4c5ccc(cc5[nH]c4ncn3)F)F    		 (8S)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-N-(methanesulfonyl)-6-azaspiro[3.4]octane-8-carboxamide
    35334
    R8L    		 1 C15 H17 N O5 InChI=1S/C15H17NO5/c1-2-1
    1(20-15(16)19)14-13(21-14
    )10-6-4-3-5-9(10)7-8-12(1
    7)18/h3-8,11,13-14H,2H2,1
    H3,(H2,16,19)(H,17,18)/b8
    -7+/t11-,13-,14+/m1/s1;
    APIHDLCQFHISLU-PQPVHHHVSA-N    		 CCC(C1C(O1)c2ccccc2C=CC(=O)O)OC(=O)N; CC
    [C@H]([C@H]1[C@H](O1)c2ccccc2/C=C/C(=O)O
    )OC(=O)N; CC[CH](OC(N)=O)[CH]1O[CH]1c2cc
    ccc2C=CC(O)=O; CC[C@@H](OC(N)=O)[C@@H]1O
    [C@@H]1c2ccccc2\C=C\C(O)=O    		 (E)-3-[2-[(2R,3S)-3-[(1R)-1-aminocarbonyloxypropyl]oxiran-2-yl]phenyl]prop-2-enoic acid
    35335
    R8N    		 1 C9 H9 F4 N O3 S2 InChI=1S/C9H9F4NO3S2/c1-1
    4-19(16,17)9-6(12)4(10)8(
    18-3-2-15)5(11)7(9)13/h14
    -15H,2-3H2,1H3;
    IMCLJEGGCMDONQ-UHFFFAOYSA-N    		 CNS(=O)(=O)c1c(c(c(c(c1F)F)SCCO)F)F; CN[
    S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F    		 2,3,5,6-tetrakis(fluoranyl)-4-(2-hydroxyethylsulfanyl)-~{N}-methyl-benzenesulfonamide
    35336
    R8O    		 1 C24 H23 Cl N4 O2 InChI=1S/C24H23ClN4O2/c25
    -17-6-5-16-12-29(14-23(30
    )27-18-7-8-18)13-21(20(16
    )9-17)24(31)28-22-11-26-1
    0-15-3-1-2-4-19(15)22/h1-
    6,9-11,18,21H,7-8,12-14H2
    ,(H,27,30)(H,28,31)/t21-/
    m1/s1;
    ULPUVHVLGAEZBJ-OAQYLSRUSA-N    		 c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)C
    l)CC(=O)NC5CC5; c1ccc2c(c1)cncc2NC(=O)[C
    @@H]3CN(Cc4c3cc(cc4)Cl)CC(=O)NC5CC5; Clc
    1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)
    CC(=O)NC5CC5; Clc1ccc2CN(CC(c2c1)C(=O)Nc
    1cncc2ccccc21)CC(=O)NC1CC1; Clc1ccc2CN(C
    [C@@H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)N
    C5CC5    		 (4S)-6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35337
    R8P
    ZINC000013546082    		 2 C8 H9 N O3 InChI=1S/C8H9NO3/c1-6(10)
    7-2-4-8(5-3-7)9(11)12/h2-
    6,10H,1H3/t6-/m0/s1;
    CRJFHXYELTYDSG-LURJTMIESA-N    		 C[C@@H](c1ccc(cc1)[N+](=O)[O-])O; C[CH](
    O)c1ccc(cc1)[N+]([O-])=O; CC(c1ccc(cc1)[
    N+](=O)[O-])O; C[C@H](O)c1ccc(cc1)[N+]([
    O-])=O; c1cc(ccc1[N+]([O-])=O)C(C)O    		 (1S)-1-(4-nitrophenyl)ethan-1-ol
    35338
    R8Q    		 1 C10 H11 F4 N O2 S2 InChI=1S/C10H11F4NO2S2/c1
    -3-4-18-9-5(11)7(13)10(8(
    14)6(9)12)19(16,17)15-2/h
    15H,3-4H2,1-2H3;
    NTKHWXIITXMCEJ-UHFFFAOYSA-N    		 CCCSc1c(F)c(F)c(c(F)c1F)[S](=O)(=O)NC; C
    CCSc1c(c(c(c(c1F)F)S(=O)(=O)NC)F)F    		 2,3,5,6-tetrakis(fluoranyl)-~{N}-methyl-4-propylsulfanyl-benzenesulfonamide
    35339
    R8R    		 2 C19 H19 F N4 O2 InChI=1S/C19H19FN4O2/c20-
    11-2-3-12-14(8-11)23-16-1
    5(12)17(22-10-21-16)24-7-
    6-19(4-1-5-19)13(9-24)18(
    25)26/h2-3,8,10,13H,1,4-7
    ,9H2,(H,25,26)(H,21,22,23
    )/t13-/m1/s1;
    BNVOKYLFRJDXFX-CYBMUJFWSA-N    		 OC(=O)[C@H]1CN(CCC12CCC2)c3ncnc4[nH]c5cc
    (F)ccc5c34; c1cc2c(cc1F)[nH]c3c2c(ncn3)N
    4CCC5(CCC5)[C@H](C4)C(=O)O; OC(=O)[CH]1C
    N(CCC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c34; c
    1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC5(CCC5)C(
    C4)C(=O)O; O=C(O)C1CN(CCC21CCC2)c1ncnc2[
    NH]c3cc(F)ccc3c21    		 (5R)-7-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-7-azaspiro[3.5]nonane-5-carboxylic acid
    35340
    R8S
    ZINC000000330579    		 11 C5 H8 N4 O InChI=1S/C5H8N4O/c1-10-4-
    2-3-7-5(8-4)9-6/h2-3H,6H2
    ,1H3,(H,7,8,9);
    HXQPYFMXCAIHAB-UHFFFAOYSA-N    		 COc1ccnc(NN)n1; COc1ccnc(n1)NN; c1(nc(cc
    n1)OC)NN    		 2-hydrazinyl-4-methoxypyrimidine
    35341
    R8T    		 1 C12 H21 N O7 InChI=1S/C12H21NO7/c1-5(1
    5)13-10-7(11(18)9(17)4-14
    )2-6(12(19)20)3-8(10)16/h
    6-11,14,16-18H,2-4H2,1H3,
    (H,13,15)(H,19,20)/t6-,7-
    ,8+,9-,10+,11+/m1/s1;
    DHTDKODYGURRPR-UUFBCVLASA-N    		 CC(=O)NC1C(CC(CC1O)C(=O)O)C(C(CO)O)O; CC
    (=O)N[CH]1[CH](O)C[CH](C[CH]1[CH](O)[CH]
    (O)CO)C(O)=O; CC(=O)N[C@H]1[C@@H](CC(C[C
    @@H]1O)C(=O)O)[C@@H]([C@@H](CO)O)O; CC(=
    O)N[C@@H]1[C@@H](O)C[C@@H](C[C@H]1[C@H](
    O)[C@H](O)CO)C(O)=O    		 (3~{S},4~{S},5~{R})-4-acetamido-3-oxidanyl-5-[(1~{S},2~{R})-1,2,3-tris(oxidanyl)propyl]cyclohexane-1-carboxylic acid;
    isocarba-DANA
    35342
    R8U
    CHEMBL3544978
    DB12817    		 2 C22 H22 F N5 O7 InChI=1S/C22H22FN5O7/c1-8
    -7-33-21(32)28(8)17-12-4-
    11-5-22(18(29)24-20(31)25
    -19(22)30)16-10(3)34-9(2)
    6-27(16)14(11)13(23)15(12
    )35-26-17/h4,8-10,16H,5-7
    H2,1-3H3,(H2,24,25,29,30,
    31)/t8-,9+,10-,16+/m0/s1;
    ZSWMIFNWDQEXDT-ZESJGQACSA-N    		 C[C@@H]1CN2[C@H]([C@H](C)O1)C3(Cc4cc5c(o
    nc5N6[C@@H](C)COC6=O)c(F)c24)C(=O)NC(=O)
    NC3=O; CC1CN2c3c(cc4c(c3F)onc4N5C(COC5=O
    )C)CC6(C2C(O1)C)C(=O)NC(=O)NC6=O; C[C@@H
    ]1CN2c3c(cc4c(c3F)onc4N5[C@H](COC5=O)C)C
    C6([C@H]2[C@@H](O1)C)C(=O)NC(=O)NC6=O; C
    [CH]1CN2[CH]([CH](C)O1)C3(Cc4cc5c(onc5N6
    [CH](C)COC6=O)c(F)c24)C(=O)NC(=O)NC3=O    		 Zoliflodacin;
    (4'~{R},6'~{S},7'~{S})-17'-fluoranyl-4',6'-dimethyl-13'-[(4~{S})-4-methyl-2-oxidanylidene-1,3-oxazolidin-3-yl]spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
    35343
    R8V
    ZINC000000335289    		 16 C9 H9 N O2 InChI=1S/C9H9NO2/c1-10-8(
    11)6-4-2-3-5-7(6)9(10)12/
    h2-5,8,11H,1H3/t8-/m0/s1;
    UCEXMNLISKKYAE-QMMMGPOBSA-N    		 CN1[CH](O)c2ccccc2C1=O; CN1[C@@H](O)c2cc
    ccc2C1=O; c1cc2c(cc1)C(N(C)C2O)=O; CN1[C
    @H](c2ccccc2C1=O)O; CN1C(c2ccccc2C1=O)O    		 (3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-isoindol-1-one
    35344
    R8W    		 1 C21 H20 N4 O2 InChI=1S/C21H20N4O2/c1-13
    (2)16-4-3-5-17-18(20(21(2
    6)27)24-19(16)17)15-8-6-1
    4(7-9-15)10-25-12-22-11-2
    3-25/h3-9,11-13,24H,10H2,
    1-2H3,(H,26,27);
    PWOCNZSEEMMUEH-UHFFFAOYSA-N    		 CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(Cn4cn
    cn4)cc3; CC(C)c1cccc2c1[nH]c(c2c3ccc(cc3
    )Cn4cncn4)C(=O)O    		 7-propan-2-yl-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    35345
    R8X    		 2 C23 H25 Cl N4 O4 S InChI=1S/C23H25ClN4O4S/c1
    -27(9-10-32-2)33(30,31)28
    -14-17-7-8-18(24)11-20(17
    )21(15-28)23(29)26-22-13-
    25-12-16-5-3-4-6-19(16)22
    /h3-8,11-13,21H,9-10,14-1
    5H2,1-2H3,(H,26,29)/t21-/
    m1/s1;
    WMOVBRSKQFDZDB-OAQYLSRUSA-N    		 CN(CCOC)S(=O)(=O)N1Cc2ccc(cc2[C@@H](C1)C
    (=O)Nc3cncc4c3cccc4)Cl; COCCN(C)[S](=O)(
    =O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(C
    l)ccc4C1; CN(CCOC)S(=O)(=O)N1Cc2ccc(cc2C
    (C1)C(=O)Nc3cncc4c3cccc4)Cl; COCCN(C)[S]
    (=O)(=O)N1C[CH](C(=O)Nc2cncc3ccccc23)c4c
    c(Cl)ccc4C1; COCCN(C)S(=O)(=O)N1Cc2ccc(C
    l)cc2C(C1)C(=O)Nc1cncc2ccccc21    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(2-methoxyethyl)(methyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35346
    R8Y
    ZINC000038022904    		 3 C10 H13 N O3 S InChI=1S/C10H13NO3S/c1-2-
    11(6-5-9(12)13)10(14)8-4-
    3-7-15-8/h3-4,7H,2,5-6H2,
    1H3,(H,12,13);
    MURLSDPMXFXJIW-UHFFFAOYSA-N    		 CCN(CCC(=O)O)C(=O)c1cccs1; C(CCN(C(c1scc
    c1)=O)CC)(O)=O; CCN(CCC(O)=O)C(=O)c1sccc
    1    		 N-ethyl-N-(thiophene-2-carbonyl)-beta-alanine
    35347
    R8Z    		 1 C16 H17 F N4 O2 S InChI=1S/C16H17FN4O2S/c1-
    21(11-3-2-6-24(22,23)8-11
    )16-14-12-5-4-10(17)7-13(
    12)20-15(14)18-9-19-16/h4
    -5,7,9,11H,2-3,6,8H2,1H3,
    (H,18,19,20)/t11-/m1/s1;
    FUQOCUYHHLENJU-LLVKDONJSA-N    		 CN([CH]1CCC[S](=O)(=O)C1)c2ncnc3[nH]c4cc
    (F)ccc4c23; O=S1(=O)CCCC(C1)N(C)c1ncnc2[
    NH]c3cc(F)ccc3c21; CN([C@@H]1CCC[S](=O)(
    =O)C1)c2ncnc3[nH]c4cc(F)ccc4c23; CN(c1c2
    c3ccc(cc3[nH]c2ncn1)F)C4CCCS(=O)(=O)C4;
    CN(c1c2c3ccc(cc3[nH]c2ncn1)F)[C@@H]4CCCS
    (=O)(=O)C4    		 (3R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)(methyl)amino]-1lambda~6~-thiane-1,1-dione
    35348
    R90
    CHEMBL4438255    		 4 C16 H18 N8 O S2 InChI=1S/C16H18N8OS2/c17-
    13-20-23-16(26-13)24-7-6-
    11(9-24)18-14-21-22-15(27
    -14)19-12(25)8-10-4-2-1-3
    -5-10/h1-5,11H,6-9H2,(H2,
    17,20)(H,18,21)(H,19,22,2
    5)/t11-/m1/s1;
    XEPCFWCPQXKTNL-LLVKDONJSA-N    		 Nc1sc(nn1)N2CC[CH](C2)Nc3sc(NC(=O)Cc4ccc
    cc4)nn3; c1ccc(cc1)CC(=O)Nc2nnc(s2)N[C@@
    H]3CCN(C3)c4nnc(s4)N; Nc1sc(nn1)N2CC[C@H
    ](C2)Nc3sc(NC(=O)Cc4ccccc4)nn3; c1ccc(cc
    1)CC(=O)Nc2nnc(s2)NC3CCN(C3)c4nnc(s4)N    		 ~{N}-[5-[[(3~{R})-1-(5-azanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenyl-ethanamide
    35349
    R91
    ZINC000040864221    		 2 C16 H20 F2 O4 InChI=1S/C16H20F2O4/c1-10
    (2)7-13(19)11-3-4-14(22-1
    6(17)18)15(8-11)21-12-5-6
    -20-9-12/h3-4,8,10,12,16H
    ,5-7,9H2,1-2H3/t12-/m1/s1;
    IXURVUHDDXFYDR-GFCCVEGCSA-N    		 FC(F)Oc2c(OC1CCOC1)cc(cc2)C(=O)CC(C)C; C
    C(C)CC(=O)c1ccc(c(c1)OC2CCOC2)OC(F)F; CC
    (C)CC(=O)c1ccc(OC(F)F)c(O[CH]2CCOC2)c1;
    CC(C)CC(=O)c1ccc(c(c1)O[C@@H]2CCOC2)OC(F
    )F; CC(C)CC(=O)c1ccc(OC(F)F)c(O[C@@H]2CC
    OC2)c1    		 1-[4-(difluoromethoxy)-3-{[(3R)-oxolan-3-yl]oxy}phenyl]-3-methylbutan-1-one
    35350
    R92
    ZINC000000638492    		 1 C15 H15 Cl N2 O4 S InChI=1S/C15H15ClN2O4S/c1
    -9(11-4-2-3-5-13(11)19)18
    -15(20)10-6-7-12(16)14(8-
    10)23(17,21)22/h2-9,19H,1
    H3,(H,18,20)(H2,17,21,22)
    /t9-/m0/s1;
    YTZRBQIEUYQFPK-VIFPVBQESA-N    		 CC(c1ccccc1O)NC(=O)c2ccc(c(c2)S(=O)(=O)N
    )Cl; C[C@@H](c1ccccc1O)NC(=O)c2ccc(c(c2)
    S(=O)(=O)N)Cl; C[CH](NC(=O)c1ccc(Cl)c(c1
    )[S](N)(=O)=O)c2ccccc2O; C[C@H](NC(=O)c1
    ccc(Cl)c(c1)[S](N)(=O)=O)c2ccccc2O    		 4-chloranyl-~{N}-[(1~{S})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide
    35351
    R93    		 2 C27 H20 Cl N3 O4 InChI=1S/C27H20ClN3O4/c1-
    15-6-11-18(12-20(15)26(33
    )31-34)35-27-29-23-13-21(
    22(28)14-24(23)30-27)17-9
    -7-16(8-10-17)19-4-2-3-5-
    25(19)32/h2-14,32,34H,1H3
    ,(H,29,30)(H,31,33);
    YSNIPFQCRHRGSO-UHFFFAOYSA-N    		 O=C(NO)c1cc(ccc1C)Oc2nc3c(n2)cc(c(c3)Cl)
    c5ccc(c4c(cccc4)O)cc5; Cc1ccc(cc1C(=O)NO
    )Oc2[nH]c3cc(c(cc3n2)c4ccc(cc4)c5ccccc5O
    )Cl; Cc1ccc(Oc2[nH]c3cc(Cl)c(cc3n2)c4ccc
    (cc4)c5ccccc5O)cc1C(=O)NO    		 5-{[6-chloro-5-(2'-hydroxy[1,1'-biphenyl]-4-yl)-1H-benzimidazol-2-yl]oxy}-N-hydroxy-2-methylbenzamide
    35352
    R94
    CHEMBL1195612
    ZINC000014948574    		 1 C31 H35 N5 O4 InChI=1S/C31H35N5O4/c37-2
    8-11-10-24(36-17-2-1-3-18
    -36)19-25(28)29(38)21-6-8
    -22(9-7-21)30(39)34-26-5-
    4-14-33-20-27(26)35-31(40
    )23-12-15-32-16-13-23/h6-
    13,15-16,19,26-27,33,37H,
    1-5,14,17-18,20H2,(H,34,3
    9)(H,35,40)/t26-,27-/m1/s
    1;
    VXVVBHZWCMDJPJ-KAYWLYCHSA-N    		 c1cc(ccc1C(=O)c2cc(ccc2O)N3CCCCC3)C(=O)N
    [C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5; Oc1ccc
    (cc1C(=O)c2ccc(cc2)C(=O)N[CH]3CCCNC[CH]3
    NC(=O)c4ccncc4)N5CCCCC5; O=C(c1ccncc1)NC
    5CNCCCC5NC(=O)c2ccc(cc2)C(=O)c3cc(ccc3O)
    N4CCCCC4; c1cc(ccc1C(=O)c2cc(ccc2O)N3CCC
    CC3)C(=O)NC4CCCNCC4NC(=O)c5ccncc5; Oc1cc
    c(cc1C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[C
    @H]3NC(=O)c4ccncc4)N5CCCCC5    		 N-(4-{[4-(2-HYDROXY-5-PIPERIDIN-1-YLBENZOYL)BENZOYL]AMINO}AZEPAN-3-YL)ISONICOTINAMIDE
    35353
    R95    		 2 C22 H20 Cl N5 O3 S InChI=1S/C22H20ClN5O3S/c1
    -27(9-8-24)32(30,31)28-13
    -16-6-7-17(23)10-19(16)20
    (14-28)22(29)26-21-12-25-
    11-15-4-2-3-5-18(15)21/h2
    -7,10-12,20H,9,13-14H2,1H
    3,(H,26,29)/t20-/m1/s1;
    JGGCTEVCEKJRSX-HXUWFJFHSA-N    		 CN(CC#N)S(=O)(=O)N1Cc2ccc(cc2C(C1)C(=O)N
    c3cncc4c3cccc4)Cl; CN(CC#N)[S](=O)(=O)N1
    C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc
    4C1; CN(CC#N)S(=O)(=O)N1Cc2ccc(cc2[C@@H]
    (C1)C(=O)Nc3cncc4c3cccc4)Cl; CN(CC#N)[S]
    (=O)(=O)N1C[CH](C(=O)Nc2cncc3ccccc23)c4c
    c(Cl)ccc4C1; N#CCN(C)S(=O)(=O)N1Cc2ccc(C
    l)cc2C(C1)C(=O)Nc1cncc2ccccc21    		 (4S)-6-chloro-2-[(cyanomethyl)(methyl)sulfamoyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35354
    R96
    CHEMBL1188031
    ZINC000014948580    		 1 C33 H39 N5 O4 InChI=1S/C33H39N5O4/c1-33
    (2)14-4-18-38(21-33)25-10
    -11-29(39)26(19-25)30(40)
    22-6-8-23(9-7-22)31(41)36
    -27-5-3-15-35-20-28(27)37
    -32(42)24-12-16-34-17-13-
    24/h6-13,16-17,19,27-28,3
    5,39H,3-5,14-15,18,20-21H
    2,1-2H3,(H,36,41)(H,37,42
    )/t27-,28-/m1/s1;
    AHKNXDNYSCVWET-VSGBNLITSA-N    		 CC1(CCCN(C1)c2ccc(c(c2)C(=O)c3ccc(cc3)C(
    =O)NC4CCCNCC4NC(=O)c5ccncc5)O)C; CC1(C)C
    CCN(C1)c2ccc(O)c(c2)C(=O)c3ccc(cc3)C(=O)
    N[CH]4CCCNC[CH]4NC(=O)c5ccncc5; CC1(C)CC
    CN(C1)c2ccc(O)c(c2)C(=O)c3ccc(cc3)C(=O)N
    [C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5; O=C(c1
    ccncc1)NC5CNCCCC5NC(=O)c2ccc(cc2)C(=O)c3
    cc(ccc3O)N4CCCC(C4)(C)C; CC1(CCCN(C1)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-(3,3-DIMETHYLPIPERIDIN-1-YL)-2-HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE
    35355
    R97
    ZINC000039148305    		 1 C10 H10 N2 S InChI=1S/C10H10N2S/c1-8-7
    -13-10(12-8)6-9-4-2-3-5-1
    1-9/h2-5,7H,6H2,1H3;
    YKMZZWADKYKWAT-UHFFFAOYSA-N    		 Cc1csc(Cc2ccccn2)n1; Cc1csc(n1)Cc2ccccn2
    ; C(c1ccccn1)c2nc(C)cs2    		 2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridine
    35356
    R98    		 2 C17 H14 F N5 InChI=1S/C17H14FN5/c1-23(
    9-12-4-2-3-7-19-12)17-15-
    13-6-5-11(18)8-14(13)22-1
    6(15)20-10-21-17/h2-8,10H
    ,9H2,1H3,(H,20,21,22);
    REQNIKUYNKHSBT-UHFFFAOYSA-N    		 Fc1ccc2c(c1)[NH]c1ncnc(c21)N(C)Cc1ccccn1
    ; CN(Cc1ccccn1)c2c3c4ccc(cc4[nH]c3ncn2)F
    ; CN(Cc1ccccn1)c2ncnc3[nH]c4cc(F)ccc4c23    		 7-fluoro-N-methyl-N-[(pyridin-2-yl)methyl]-9H-pyrimido[4,5-b]indol-4-amine
    35357
    R99
    DB03573
    ZINC000012503755    		 1 C19 H28 N2 O5 InChI=1S/C19H28N2O5/c1-13
    (2)10-11-20-18(25)15(9-8-
    14-6-4-3-5-7-14)21-19(26)
    16(22)12-17(23)24/h3-7,13
    ,15-16,22H,8-12H2,1-2H3,(
    H,20,25)(H,21,26)(H,23,24
    )/t15-,16+/m1/s1;
    KVZMXOVSHIMGNA-CVEARBPZSA-N    		 CC(C)CCNC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@
    @H](O)CC(O)=O; CC(C)CCNC(=O)[CH](CCc1ccc
    cc1)NC(=O)[CH](O)CC(O)=O; CC(C)CCNC(=O)C
    (CCc1ccccc1)NC(=O)C(CC(=O)O)O; CC(C)CCNC
    (=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](CC(=O)
    O)O; O=C(O)CC(O)C(=O)NC(C(=O)NCCC(C)C)CC
    c1ccccc1    		 N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-D-HOMOPHENYLALANYL-AMINO-2-METHYLBUTANE;
    WRR-99
    35358
    R9A    		 1 C49 H69 N7 O Ru InChI=1S/C29H35N3O.C10H18
    N2.C10H16N2.Ru/c1-32(2)25
    -14-10-15-26(22-25)33-21-
    9-7-5-3-4-6-8-12-23-18-20
    -31-29-27(23)17-16-24-13-
    11-19-30-28(24)29;2*1-3-7
    -11-9(5-1)10-6-2-4-8-12-1
    0;/h10-11,13-20,22H,3-9,1
    2,21H2,1-2H3;9-10H,1-8H2;
    1,5,9-10H,2-4,6-8H2;/q3*-
    2;+6;
    KSZLCAAYKNWBHP-UHFFFAOYSA-N    		 CN(C)c1cccc(c1)OCCCCCCCCCC2=C3C=CC4=CC=C
    N5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCC
    CC1C1N7CCC=C1)C=C2; CN(C)c1cccc(OCCCCCCC
    CCC2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N
    8CCCC[CH]8[CH]9CCCCN69)N%10CCCC[CH]%10[C
    H]%11C=CCCN7%11)c1; CN(C)c1cccc(OCCCCCCC
    CCC2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N
    8CCCC[C@@H]8[C@H]9CCCCN69)N%10CCCC[C@@H]
    %10[C@@H]%11C=CCCN7%11)c1; O(c1cccc(N(C)
    C)c1)CCCCCCCCCC4=C3C=CC2=CC=CN8C2=C3N(C=
    C4)[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=C
    C9C%10N%11CCCC%10    		 RUTHENIUM WIRE, 9 CARBON LINKER;
    BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[9-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)NON YL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
    35359
    R9B
    CHEMBL4216226
    ZINC000263620368    		 2 C29 H23 Cl N4 O5 InChI=1S/C29H23ClN4O5/c30
    -19-7-9-22-20(13-19)18(12
    -26(36)32-22)15-31-29(39)
    24(10-16-4-2-1-3-5-16)34-
    28(38)17-6-8-23-21(11-17)
    25(35)14-27(37)33-23/h1-9
    ,11-14,24H,10,15H2,(H,31,
    39)(H,32,36)(H,34,38)(H2,
    33,35,37)/t24-/m0/s1;
    DNDMLXSODUEUMP-DEOSSOPVSA-N    		 Clc1ccc2c(c1)C(=CC(=O)N2)CNC(=O)C(NC(=O)
    c4ccc3c(C(O)=CC(=O)N3)c4)Cc5ccccc5; c1cc
    c(cc1)CC(C(=O)NCC2=CC(=O)Nc3c2cc(cc3)Cl)
    NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O; OC1=CC(=
    O)Nc2ccc(cc12)C(=O)N[CH](Cc3ccccc3)C(=O)
    NCC4=CC(=O)Nc5ccc(Cl)cc45; c1ccc(cc1)C[C
    @@H](C(=O)NCC2=CC(=O)Nc3c2cc(cc3)Cl)NC(=
    O)c4ccc5c(c4)C(=CC(=O)N5)O; OC1=CC(=O)Nc
    2ccc(cc12)C(=O)N[C@@H](Cc3ccccc3)C(=O)NC
    C4=CC(=O)Nc5ccc(Cl)cc45    		 N-[(1S)-1-benzyl-2-[(6-chloro-2-oxo-1H-quinolin-4-yl)methylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carbo
    35360
    R9C    		 1 C22 H23 N O2 InChI=1S/C22H23NO2/c1-15-
    10-11-20-19(12-15)18-9-5-
    8-17(13-21(24)25)22(18)23
    (20)14-16-6-3-2-4-7-16/h2
    -4,6-7,10-12,17H,5,8-9,13
    -14H2,1H3,(H,24,25)/t17-/
    m0/s1;
    YQRYHVGDJGSFPH-KRWDZBQOSA-N    		 O=C(O)CC1CCCc2c3cc(C)ccc3n(Cc3ccccc3)c21
    ; Cc1ccc2c(c1)c3c(n2Cc4ccccc4)[C@@H](CCC
    3)CC(=O)O; Cc1ccc2n(Cc3ccccc3)c4[CH](CCC
    c4c2c1)CC(O)=O; Cc1ccc2c(c1)c3c(n2Cc4ccc
    cc4)C(CCC3)CC(=O)O; Cc1ccc2n(Cc3ccccc3)c
    4[C@@H](CCCc4c2c1)CC(O)=O    		 [(1S)-9-benzyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
    35361
    R9E    		 1 C18 H14 Cl F N2 O2 InChI=1S/C18H14ClFN2O2/c1
    -24-17-8-14-12(7-15(17)20
    )9-21-10-16(14)22-18(23)6
    -11-3-2-4-13(19)5-11/h2-5
    ,7-10H,6H2,1H3,(H,22,23);
    KXCZEZCRICVIKU-UHFFFAOYSA-N    		 COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F;
    Clc1cccc(c1)CC(=O)Nc1cncc2cc(F)c(cc21)OC
    ; COc1cc2c(cc1F)cncc2NC(=O)Cc3cccc(c3)Cl    		 2-(3-chlorophenyl)-N-(7-fluoro-6-methoxyisoquinolin-4-yl)acetamide
    35362
    R9F    		 2 C10 H7 F N4 InChI=1S/C10H7FN4/c11-5-1
    -2-6-7(3-5)15-10-8(6)9(12
    )13-4-14-10/h1-4H,(H3,12,
    13,14,15);
    LFMLBPCSGKLSSW-UHFFFAOYSA-N    		 Nc1ncnc2[nH]c3cc(F)ccc3c12; Fc1ccc2c(c1)
    [NH]c1ncnc(N)c21; c1cc2c(cc1F)[nH]c3c2c(
    ncn3)N    		 7-fluoro-9H-pyrimido[4,5-b]indol-4-amine
    35363
    R9G
    ZINC000000284712    		 3 C12 H15 N O2 InChI=1S/C12H15NO2/c1-15-
    11-6-4-5-10(9-11)12(14)13
    -7-2-3-8-13/h4-6,9H,2-3,7
    -8H2,1H3;
    WMEQIJXKEGOFTK-UHFFFAOYSA-N    		 c2c(C(N1CCCC1)=O)cc(cc2)OC; COc1cccc(c1)
    C(=O)N2CCCC2    		 (3-methoxyphenyl)(pyrrolidin-1-yl)methanone
    35364
    R9H    		 1 C28 H42 Mn Mo6 N6 O28 S2 InChI=1S/C14H22N3O5S.C14H
    20N3O5S.Mn.6Mo.12H2O.6O/c
    2*18-6-14(7-19,8-20)17-11
    (21)4-2-1-3-10-12-9(5-23-
    10)15-13(22)16-12;;;;;;;;
    ;;;;;;;;;;;;;;;;;/h9-10,1
    2H,1-8H2,(H,17,21)(H2,15,
    16,22);1,3,9-10,12H,2,4-8
    H2,(H,17,21)(H2,15,16,22)
    ;;;;;;;;12*1H2;;;;;;/q2*+
    6;;6*+2;;;;;;;;;;;;;;;;;;
    /p-12/b;3-1+;;;;;;;;;;;;;
    ;;;;;;;;;;;;/t2*9-,10-,12
    -;;;;;;;;;;;;;;;;;;;;;;;;
    ;/m00....................
    ...../s1;
    FAMSJMQNBBSNDI-XDUIEFGPSA-B    		 C1C2C(C(S1)CCCCC(=O)NC34C[O+2]56[Mn]7891
    [O+2]%10(C3)[Mo]3%11([O+2]77[Mo]5(O3)(O[
    Mo]63([O+2]85CC(C7)(C[O+2]96[Mo]%10(O%11
    )(O[Mo]66([O+2]1(C4)[Mo]5(O3)(O6)([O])[O
    ])([O])[O])([O])[O])NC(=O)CCC=CC1C3C(CS1
    )NC(=O)N3)([O])[O])([O])[O])([O])[O])NC(
    =O)N2; O.O.O.O.O.O.O.O.O.O.O.O.O=C(CCCC[
    C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC34C[O++]
    56[Mo]78O[Mo]59O[Mo]%10%11O[Mo]%12%13O[M
    o]%14%15O[Mo]%16(O7)[O++]%14(C3)[Mn]6%17
    %18([O++]%10%12C4)[O++]8%16CC(C[O++]9%11
    %17)(C[O++]%13%15%18)NC(=O)CC\C=C\[C@@H]
    %19SC[C@@H]%20NC(=O)N[C@H]%19%20; C1[C@H
    ]2[C@@H]([C@@H](S1)CCCCC(=O)NC34C[O+2]56
    [Mn]7891[O+2]%10(C3)[Mo]3%11([O+2]77[Mo]
    5(O3)(O[Mo]63([O+2]85CC(C7)(C[O+2]96[Mo]
    %10(O%11)(O[Mo]66([O+2]1(C4)[Mo]5(O3)(O6
    )([O])[O])([O])[O])([O])[O])NC(=O)CC/C=C
    /[C@H]1[C@@H]3[C@H](CS1)NC(=O)N3)([O])[O
    ])([O])[O])([O])[O])NC(=O)N2; O.O.O.O.O.
    O.O.O.O.O.O.O.O=C(CCCC[CH]1SC[CH]2NC(=O)
    N[CH]12)NC34C[O++]56[Mo]78O[Mo]59O[Mo]%1
    0%11O[Mo]%12%13O[Mo]%14%15O[Mo]%16(O7)[O
    ++]%14(C3)[Mn]6%17%18([O++]%10%12C4)[O++
    ]8%16CC(C[O++]9%11%17)(C[O++]%13%15%18)N
    C(=O)CCC=C[CH]%19SC[CH]%20NC(=O)N[CH]%19
    %20    		 Anderson-Evans polyoxometalate (biotin-functionalised)
    35365
    R9I    		 2 C23 H23 Cl N4 O5 S InChI=1S/C23H23ClN4O5S/c1
    -27(14-22(29)33-2)34(31,3
    2)28-12-16-7-8-17(24)9-19
    (16)20(13-28)23(30)26-21-
    11-25-10-15-5-3-4-6-18(15
    )21/h3-11,20H,12-14H2,1-2
    H3,(H,26,30)/t20-/m1/s1;
    GLLFHKJANJSNEG-HXUWFJFHSA-N    		 CN(CC(=O)OC)S(=O)(=O)N1Cc2ccc(cc2C(C1)C(
    =O)Nc3cncc4c3cccc4)Cl; COC(=O)CN(C)[S](=
    O)(=O)N1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(
    Cl)ccc4C1; CN(CC(=O)OC)S(=O)(=O)N1Cc2ccc
    (cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl; C
    OC(=O)CN(C)[S](=O)(=O)N1C[C@@H](C(=O)Nc2
    cncc3ccccc23)c4cc(Cl)ccc4C1; O=C(OC)CN(C
    )S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cn
    cc2ccccc21    		 methyl N-[(4S)-6-chloro-4-[(isoquinolin-4-yl)carbamoyl]-3,4-dihydroisoquinoline-2(1H)-sulfonyl]-N-methylglycinate
    35366
    R9J
    ZINC000008702850    		 4 C11 H15 N O2 InChI=1S/C11H15NO2/c1-8-4
    -6-9(7-5-8)12-11(2,3)10(1
    3)14/h4-7,12H,1-3H3,(H,13
    ,14);
    SDRDMLFVFFTPAW-UHFFFAOYSA-N    		 c1(ccc(cc1)C)NC(C)(C)C(O)=O; Cc1ccc(NC(C
    )(C)C(O)=O)cc1; Cc1ccc(cc1)NC(C)(C)C(=O)
    O    		 2-methyl-N-(4-methylphenyl)-L-alanine
    35367
    R9K    		 2 C16 H12 Cl N O2 InChI=1S/C16H12ClNO2/c1-9
    -5-4-7-11-13(10-6-2-3-8-1
    2(10)17)15(16(19)20)18-14
    (9)11/h2-8,18H,1H3,(H,19,
    20);
    CXZJJQHOJSSHGW-UHFFFAOYSA-N    		 Cc1cccc2c1[nH]c(C(O)=O)c2c3ccccc3Cl; Cc1
    cccc2c1[nH]c(c2c3ccccc3Cl)C(=O)O    		 3-(2-chlorophenyl)-7-methyl-1~{H}-indole-2-carboxylic acid
    35368
    R9L    		 1 C14 H13 F N4 O2 S InChI=1S/C14H13FN4O2S/c15
    -9-1-2-10-11(3-9)19-14-12
    (10)13(17-7-18-14)16-4-8-
    5-22(20,21)6-8/h1-3,7-8H,
    4-6H2,(H2,16,17,18,19);
    JVQPJNYREDESAV-UHFFFAOYSA-N    		 c1cc2c(cc1F)[nH]c3c2c(ncn3)NCC4CS(=O)(=O
    )C4; O=S1(=O)CC(CNc2ncnc3[NH]c4cc(F)ccc4
    c23)C1; Fc1ccc2c([nH]c3ncnc(NCC4C[S](=O)
    (=O)C4)c23)c1    		 3-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione
    35369
    R9M
    ZINC000002583422    		 2 C6 H7 N O2 S InChI=1S/C6H7NO2S/c8-6(9)
    2-1-5-7-3-4-10-5/h3-4H,1-
    2H2,(H,8,9);
    OJTQVDTVCPIZQH-UHFFFAOYSA-N    		 c1csc(n1)CCC(=O)O; OC(=O)CCc1sccn1; C(C(
    O)=O)Cc1nccs1    		 3-(1,3-thiazol-2-yl)propanoic acid
    35370
    R9O    		 1 C11 H8 Cl N O3 S InChI=1S/C11H8ClNO3S/c12-
    7-3-1-2-4-9(7)16-5-10-13-
    8(6-17-10)11(14)15/h1-4,6
    H,5H2,(H,14,15);
    BQYZYDJLVVVRCF-UHFFFAOYSA-N    		 O=C(O)c1csc(COc2ccccc2Cl)n1; c1ccc(c(c1)
    OCc2nc(cs2)C(=O)O)Cl; OC(=O)c1csc(COc2cc
    ccc2Cl)n1    		 2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylic acid
    35371
    R9P
    CHEMBL4070120
    ZINC000095920682    		 1 C22 H20 Br Cl N4 O2 InChI=1S/C22H20BrClN4O2/c
    23-13-1-4-18-16(9-13)19-2
    0(30-18)22(29)28-21(27-19
    )15-3-2-14(10-17(15)24)26
    -11-12-5-7-25-8-6-12/h1-4
    ,9-10,12,25-26H,5-8,11H2,
    (H,27,28,29);
    RUIXFIILMZVAAF-UHFFFAOYSA-N    		 Clc5cc(NCC1CCNCC1)ccc5C3=Nc2c4c(oc2C(=O)
    N3)ccc(Br)c4; c1cc(c(cc1NCC2CCNCC2)Cl)C3
    =Nc4c5cc(ccc5oc4C(=O)N3)Br; Clc1cc(NCC2C
    CNCC2)ccc1C3=Nc4c(oc5ccc(Br)cc45)C(=O)N3    		 8-bromo-2-{2-chloro-4-[(piperidin-4-ylmethyl)amino]phenyl}[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
    35372
    R9Q    		 1 C17 H14 N2 O2 InChI=1S/C17H14N2O2/c1-19
    -11-16(13-6-4-5-12(9-13)1
    0-18)21-15-8-3-2-7-14(15)
    17(19)20/h2-9,16H,11H2,1H
    3/t16-/m0/s1;
    ZONZPYJIOKLBIL-INIZCTEOSA-N    		 CN1C[C@H](Oc2ccccc2C1=O)c3cccc(c3)C#N; C
    N1C[CH](Oc2ccccc2C1=O)c3cccc(c3)C#N; CN1
    CC(Oc2ccccc2C1=O)c3cccc(c3)C#N    		 3-[(2~{R})-4-methyl-5-oxidanylidene-2,3-dihydro-1,4-benzoxazepin-2-yl]benzenecarbonitrile
    35373
    R9R    		 2 C24 H24 Cl N3 O5 S2 InChI=1S/C24H24ClN3O5S2/c
    1-24(13-34(30,31)14-24)15
    -35(32,33)28-11-17-6-7-18
    (25)8-20(17)21(12-28)23(2
    9)27-22-10-26-9-16-4-2-3-
    5-19(16)22/h2-10,21H,11-1
    5H2,1H3,(H,27,29)/t21-/m1
    /s1;
    NHHHIEXFSUFQCS-OAQYLSRUSA-N    		 CC1(CS(=O)(=O)C1)CS(=O)(=O)N2Cc3ccc(cc3[
    C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl; CC1(CS
    (=O)(=O)C1)CS(=O)(=O)N2Cc3ccc(cc3C(C2)C(
    =O)Nc4cncc5c4cccc5)Cl; CC1(C[S](=O)(=O)C
    1)C[S](=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccc
    cc34)c5cc(Cl)ccc5C2; O=S(=O)(CC1(C)CS(=O
    )(=O)C1)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc
    2ccccc21; CC1(C[S](=O)(=O)C1)C[S](=O)(=O
    )N2C[CH](C(=O)Nc3cncc4ccccc34)c5cc(Cl)cc
    c5C2    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(3-methyl-1,1-dioxo-1lambda~6~-thietan-3-yl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35374
    R9S
    ZINC000020448008    		 3 C9 H11 N O InChI=1S/C9H11NO/c1-7-4-2
    -3-5-8(7)6-9(10)11/h2-5H,
    6H2,1H3,(H2,10,11);
    AZWFNQKHHGQCET-UHFFFAOYSA-N    		 Cc1ccccc1CC(N)=O; Cc1ccccc1CC(=O)N; c1cc
    (CC(=O)N)c(C)cc1    		 2-(2-methylphenyl)acetamide
    35375
    R9T
    ZINC000000057531    		 2 C20 H25 N O4 InChI=1S/C20H25NO4/c1-22-
    17-6-5-13(10-18(17)23-2)9
    -16-15-12-20(25-4)19(24-3
    )11-14(15)7-8-21-16/h5-6,
    10-12,16,21H,7-9H2,1-4H3/
    t16-/m1/s1;
    YXWQTVWJNHKSCC-MRXNPFEDSA-N    		 COc1ccc(cc1OC)C[C@@H]2c3cc(c(cc3CCN2)OC)
    OC; COc1ccc(cc1OC)CC2c3cc(c(cc3CCN2)OC)O
    C; COc1ccc(C[C@H]2NCCc3cc(OC)c(OC)cc23)c
    c1OC; COc1ccc(C[CH]2NCCc3cc(OC)c(OC)cc23
    )cc1OC    		 (1~{R})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;
    R-Tetrahydropapaverine
    35376
    R9U    		 1 C16 H16 F N5 O4 S InChI=1S/C16H16FN5O4S/c1-
    27(24,25)21-16(23)12-7-22
    (4-5-26-12)15-13-10-3-2-9
    (17)6-11(10)20-14(13)18-8
    -19-15/h2-3,6,8,12H,4-5,7
    H2,1H3,(H,21,23)(H,18,19,
    20)/t12-/m1/s1;
    NESBXOSECIYAHI-GFCCVEGCSA-N    		 CS(=O)(=O)NC(=O)C1CN(CCO1)c2c3c4ccc(cc4[
    nH]c3ncn2)F; C[S](=O)(=O)NC(=O)[CH]1CN(C
    CO1)c2ncnc3[nH]c4cc(F)ccc4c23; CS(=O)(=O
    )NC(=O)[C@H]1CN(CCO1)c2c3c4ccc(cc4[nH]c3
    ncn2)F; C[S](=O)(=O)NC(=O)[C@H]1CN(CCO1)
    c2ncnc3[nH]c4cc(F)ccc4c23; CS(=O)(=O)NC(
    =O)C1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12    		 (2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-N-(methanesulfonyl)morpholine-2-carboxamide
    35377
    R9V
    ZINC000245204779    		 8 C14 H19 N O InChI=1S/C14H19NO/c16-14-
    8-12-6-7-13(9-14)15(12)10
    -11-4-2-1-3-5-11/h1-5,12-
    14,16H,6-10H2/t12-,13+,14
    +;
    HCBGIBWAPOFRKI-WDNDVIMCSA-N    		 c1ccccc1CN3C2CC(CC3CC2)O; c1ccc(cc1)CN2C
    3CCC2CC(C3)O; O[C@H]1C[C@H]2CC[C@@H](C1)
    N2Cc3ccccc3; O[CH]1C[CH]2CC[CH](C1)N2Cc3
    ccccc3; c1ccc(cc1)CN2[C@@H]3CC[C@H]2CC(C
    3)O    		 (3-endo)-8-benzyl-8-azabicyclo[3.2.1]octan-3-ol
    35378
    R9W
    CHEMBL130880
    DB13668
    ZINC000006780651    		 0 C12 H16 N2 InChI=1S/C12H16N2/c13-12-
    8-4-1-2-6-10(8)14-11-7-3-
    5-9(11)12/h1-7H2,(H2,13,1
    4);
    YLUSMKAJIQOXPV-UHFFFAOYSA-N    		 C1CCc2c(c(c3c(n2)CCC3)N)C1; Nc1c2CCCCc2n
    c3CCCc13    		 2,3,5,6,7,8-hexahydro-1~{H}-cyclopenta[b]quinolin-9-amine
    35379
    R9X
    ZINC000071341888    		 6 C21 H30 N O4 P InChI=1S/C21H30NO4P/c1-2-
    3-4-5-6-7-8-16-20(23)22-2
    1(27(24,25)26)19-15-11-13
    -17-12-9-10-14-18(17)19/h
    9-15,21H,2-8,16H2,1H3,(H,
    22,23)(H2,24,25,26)/t21-/
    m1/s1;
    QQNUSDSQHYRTKZ-OAQYLSRUSA-N    		 CCCCCCCCCC(=O)N[C@@H](c1cccc2ccccc12)[P]
    (O)(O)=O; CCCCCCCCCC(=O)N[C@@H](c1cccc2c
    1cccc2)P(=O)(O)O; CCCCCCCCCC(=O)NC(c1ccc
    c2c1cccc2)P(=O)(O)O; CCCCCCCCCC(=O)N[CH]
    (c1cccc2ccccc12)[P](O)(O)=O    		 [(R)-(decanoylamino)-naphthalen-1-yl-methyl]phosphonic acid
    35380
    R9Y
    ZINC000004992594    		 4 C11 H16 N2 InChI=1S/C11H16N2/c1-13-6
    -2-3-10-7-9(8-12)4-5-11(1
    0)13/h4-5,7H,2-3,6,8,12H2
    ,1H3;
    YWWOJPNCKNCDOR-UHFFFAOYSA-N    		 CN1CCCc2cc(CN)ccc12; CN1CCCc2c1ccc(c2)CN
    ; c12cc(ccc1N(CCC2)C)CN    		 1-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methanamine
    35381
    R9Z    		 2 C24 H24 Cl N3 O4 S InChI=1S/C24H24ClN3O4S/c1
    -32-24(8-9-24)15-33(30,31
    )28-13-17-6-7-18(25)10-20
    (17)21(14-28)23(29)27-22-
    12-26-11-16-4-2-3-5-19(16
    )22/h2-7,10-12,21H,8-9,13
    -15H2,1H3,(H,27,29)/t21-/
    m1/s1;
    XRLQZDQTHAVICV-OAQYLSRUSA-N    		 COC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C
    (=O)Nc1cncc2ccccc21; COC1(CC1)C[S](=O)(=
    O)N2C[CH](C(=O)Nc3cncc4ccccc34)c5cc(Cl)c
    cc5C2; COC1(CC1)C[S](=O)(=O)N2C[C@@H](C(
    =O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2; COC1(
    CC1)CS(=O)(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4c
    ncc5c4cccc5)Cl; COC1(CC1)CS(=O)(=O)N2Cc3
    ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(1-methoxycyclopropyl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35382
    RA0    		 2 C20 H20 N2 O2 InChI=1S/C20H20N2O2/c1-2-
    22(17-8-5-6-15(14-17)10-1
    3-20(23)24)19-12-11-16-7-
    3-4-9-18(16)21-19/h3-9,11
    -12,14H,2,10,13H2,1H3,(H,
    23,24);
    CGGUWDMVJGUARS-UHFFFAOYSA-N    		 CCN(c1cccc(c1)CCC(=O)O)c2ccc3ccccc3n2; O
    C(CCc1cc(ccc1)N(CC)c3nc2ccccc2cc3)=O; CC
    N(c1cccc(CCC(O)=O)c1)c2ccc3ccccc3n2    		 3-{3-[ethyl(quinolin-2-yl)amino]phenyl}propanoic acid
    35383
    RA1
    ZINC000001187997    		 1 C13 H10 Cl N3 O5 S InChI=1S/C13H10ClN3O5S/c1
    4-12-7-9(17(19)20)3-6-11(
    12)13(18)16-8-1-4-10(5-2-
    8)23(15,21)22/h1-7H,(H,16
    ,18)(H2,15,21,22);
    RYNWTIXQTVFOEO-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(NC(=O)c2ccc(cc2Cl)[N+]
    ([O-])=O)cc1; c1cc(ccc1NC(=O)c2ccc(cc2Cl
    )[N+](=O)[O-])S(=O)(=O)N    		 2-chloranyl-4-nitro-~{N}-(4-sulfamoylphenyl)benzamide
    35384
    RA2
    CHEMBL307189
    DB03475
    ZINC000000007642    		 1 C18 H26 N2 O5 InChI=1S/C18H26N2O5/c1-3-
    13(4-2)19-14-9-12(17(24)2
    5)5-6-15(14)20-16(23)7-8-
    18(20,10-21)11-22/h5-6,9,
    13,19,21-22H,3-4,7-8,10-1
    1H2,1-2H3,(H,24,25);
    BNIJJJRESBVRNB-UHFFFAOYSA-N    		 O=C(O)c1cc(c(cc1)N2C(=O)CCC2(CO)CO)NC(CC
    )CC; CCC(CC)Nc1cc(ccc1N2C(=O)CCC2(CO)CO)
    C(=O)O; CCC(CC)Nc1cc(ccc1N2C(=O)CCC2(CO)
    CO)C(O)=O    		 1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDROXYMETHYL)PYRROLIDIN-2-ONE
    35385
    RA3    		 1 C17 H17 F N4 O4 InChI=1S/C17H17FN4O4/c18-
    9-1-2-12-13(3-9)21-16-15(
    12)17(20-8-19-16)22-5-10(
    4-14(24)25)26-11(6-22)7-2
    3/h1-3,8,10-11,23H,4-7H2,
    (H,24,25)(H,19,20,21)/t10
    -,11-/m1/s1;
    XIVZXMMBMNXYDY-GHMZBOCLSA-N    		 OC[C@H]1CN(C[C@@H](CC(O)=O)O1)c2ncnc3[nH
    ]c4cc(F)ccc4c23; OCC1CN(CC(CC(=O)O)O1)c1
    ncnc2[NH]c3cc(F)ccc3c12; c1cc2c(cc1F)[nH
    ]c3c2c(ncn3)N4CC(OC(C4)CO)CC(=O)O; OC[CH
    ]1CN(C[CH](CC(O)=O)O1)c2ncnc3[nH]c4cc(F)
    ccc4c23; c1cc2c(cc1F)[nH]c3c2c(ncn3)N4C[
    C@H](O[C@H](C4)CO)CC(=O)O    		 [(2R,6R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-(hydroxymethyl)morpholin-2-yl]acetic acid
    35386
    RA4
    DB04771
    ZINC000016051710    		 1 C23 H35 N7 O5 InChI=1S/C23H35N7O5/c1-15
    (2)14-18(28-20(31)16-7-9-
    17(10-8-16)30(34)35)22(33
    )29-13-5-6-19(29)21(32)26
    -11-3-4-12-27-23(24)25/h7
    -10,15,18-19H,3-6,11-14H2
    ,1-2H3,(H,26,32)(H,28,31)
    (H4,24,25,27)/t18-,19-/m0
    /s1;
    FIZYZWLGMGGGBJ-OALUTQOASA-N    		 CC(C)C[C@H](NC(=O)c1ccc(cc1)[N+]([O-])=O
    )C(=O)N2CCC[C@H]2C(=O)NCCCCNC(N)=N; O=C(
    NCCCCNC(=[N@H])N)C2N(C(=O)C(NC(=O)c1ccc(
    [N+]([O-])=O)cc1)CC(C)C)CCC2; CC(C)CC(C(
    =O)N1CCCC1C(=O)NCCCCNC(=N)N)NC(=O)c2ccc(
    cc2)[N+](=O)[O-]; CC(C)C[CH](NC(=O)c1ccc
    (cc1)[N+]([O-])=O)C(=O)N2CCC[CH]2C(=O)NC
    CCCNC(N)=N; [H]/N=C(\N)/NCCCCNC(=O)[C@@H
    ]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)c2ccc(cc2
    )[N+](=O)[O-]    		 N-(4-NITROBENZOYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)-L-PROLINAMIDE;
    1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAMINO)BUTANE
    35387
    RA5
    CHEMBL2164284
    ZINC000000778550    		 1 C17 H14 N2 O6 S InChI=1S/C17H14N2O6S/c1-2
    4-14-4-2-3-10-9-13(17(21)
    25-15(10)14)16(20)19-11-5
    -7-12(8-6-11)26(18,22)23/
    h2-9H,1H3,(H,19,20)(H2,18
    ,22,23);
    DOVOVWITCHWXJD-UHFFFAOYSA-N    		 COc1cccc2c1OC(=O)C(=C2)C(=O)Nc3ccc(cc3)S
    (=O)(=O)N; COc1cccc2C=C(C(=O)Nc3ccc(cc3)
    [S](N)(=O)=O)C(=O)Oc12    		 8-methoxy-2-oxidanylidene-~{N}-(4-sulfamoylphenyl)chromene-3-carboxamide
    35388
    RA7
    ZINC000012370715    		 2 C8 H12 N2 O2 S InChI=1S/C8H12N2O2S/c11-6
    -7-5-9-8(13-7)10-1-3-12-4
    -2-10/h5,11H,1-4,6H2;
    VRNQHSDSVNEOKR-UHFFFAOYSA-N    		 C1CN(CCO1)c2sc(CO)cn2; OCc1sc(nc1)N2CCOC
    C2; c1c(sc(n1)N2CCOCC2)CO    		 [2-(morpholin-4-yl)-1,3-thiazol-5-yl]methanol
    35389
    RA8
    DB04772
    ZINC000016051709    		 1 C23 H38 N6 O4 S InChI=1S/C23H38N6O4S/c1-1
    7(2)15-19(28-34(32,33)16-
    18-9-4-3-5-10-18)22(31)29
    -14-8-11-20(29)21(30)26-1
    2-6-7-13-27-23(24)25/h3-5
    ,9-10,17,19-20,28H,6-8,11
    -16H2,1-2H3,(H,26,30)(H4,
    24,25,27)/t19-,20-/m0/s1;
    DSVCYWOHJLRGMK-PMACEKPBSA-N    		 CC(C)C[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2
    CCC[CH]2C(=O)NCCCCNC(N)=N; CC(C)CC(C(=O)
    N1CCCC1C(=O)NCCCCNC(=N)N)NS(=O)(=O)Cc2cc
    ccc2; O=C(NCCCCNC(=[N@H])N)C2N(C(=O)C(NS
    (=O)(=O)Cc1ccccc1)CC(C)C)CCC2; CC(C)C[C@
    H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]
    2C(=O)NCCCCNC(N)=N; [H]/N=C(/N)\NCCCCNC(
    =O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NS(=O)(
    =O)Cc2ccccc2    		 N-(BENZYLSULFONYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)-L-PROLINAMIDE;
    1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-PROLYLAMINO)BUTANE
    35390
    RA9
    ZINC000002260391    		 2 C10 H11 N5 O3 S3 InChI=1S/C10H11N5O3S3/c11
    -9-14-15-10(20-9)19-5-8(1
    6)13-6-1-3-7(4-2-6)21(12,
    17)18/h1-4H,5H2,(H2,11,14
    )(H,13,16)(H2,12,17,18);
    XOOCPGSAGIALAP-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)CSc2nnc(s2)N)S(=O)(=O)N;
    Nc1sc(SCC(=O)Nc2ccc(cc2)[S](N)(=O)=O)nn1    		 2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-~{N}-(4-sulfamoylphenyl)ethanamide
    35391
    RAA    		 0 C6 H12 O5 InChI=1S/C6H12O5/c1-2-3(7
    )4(8)5(9)6(10)11-2/h2-10H
    ,1H3/t2-,3-,4+,5+,6+/m0/s
    1;
    SHZGCJCMOBCMKK-HGVZOGFYSA-N    		 C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1
    O; OC1C(O)C(OC(O)C1O)C; C[C@H]1[C@@H]([C
    @H]([C@H]([C@@H](O1)O)O)O)O; CC1C(C(C(C(
    O1)O)O)O)O; C[CH]1O[CH](O)[CH](O)[CH](O)
    [CH]1O    		 ALPHA-RHAMNOSE
    35392
    RAB
    CHEMBL1090
    DB00194
    ZINC000000970363    		 7 C10 H13 N5 O4 InChI=1S/C10H13N5O4/c11-8
    -5-9(13-2-12-8)15(3-14-5)
    10-7(18)6(17)4(1-16)19-10
    /h2-4,6-7,10,16-18H,1H2,(
    H2,11,12,13)/t4-,6-,7+,10
    -/m1/s1;
    OIRDTQYFTABQOQ-UHTZMRCNSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C@
    H](O3)CO)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[C
    H](CO)[CH](O)[CH]3O; n2c1c(ncnc1n(c2)C3O
    C(C(O)C3O)CO)N; Nc1ncnc2n(cnc12)[C@@H]3O
    [C@H](CO)[C@@H](O)[C@@H]3O; c1nc(c2c(n1)
    n(cn2)C3C(C(C(O3)CO)O)O)N    		 2-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL;
    9-BETA-D-ARABINOFURANOSYL-ADENINE
    35393
    RAC
    ZINC000002047722    		 2 C18 H18 N2 O5 InChI=1S/C18H18N2O5/c1-20
    (2)16(21)14-5-3-4-6-15(14
    )19-18(24)25-11-12-7-9-13
    (10-8-12)17(22)23/h3-10H,
    11H2,1-2H3,(H,19,24)(H,22
    ,23);
    WBKIRHATIRDZAH-UHFFFAOYSA-N    		 CN(C)C(=O)c1ccccc1NC(=O)OCc2ccc(cc2)C(=O
    )O; CN(C)C(=O)c1ccccc1NC(=O)OCc2ccc(cc2)
    C(O)=O; O=C(N(C)C)c1ccccc1NC(=O)OCc2ccc(
    cc2)C(=O)O    		 4-(2-DIMETHYLCARBAMOYL-PHENYLCARBAMOYLOXYMETHYL)-BENZOIC ACID
    35394
    RAD
    CHEMBL4287588
    ZINC000169736463    		 4 C52 H81 N O13 InChI=1S/C52H81NO13/c1-11
    -64-43-29-39-22-20-37(8)5
    2(61,66-39)49(58)50(59)53
    -24-16-15-19-40(53)51(60)
    65-44(34(5)27-38-21-23-41
    (54)45(28-38)62-9)30-42(5
    5)33(4)26-36(7)47(57)48(6
    3-10)46(56)35(6)25-31(2)1
    7-13-12-14-18-32(43)3/h12
    -14,17-18,26,31,33-35,37-
    41,43-45,47-48,54,57,61H,
    11,15-16,19-25,27-30H2,1-
    10H3/b14-12+,17-13+,32-18
    +,36-26+/t31-,33-,34-,35-
    ,37-,38+,39+,40+,41-,43+,
    44+,45-,47-,48+,52-/m1/s1;
    GPZGXSFHPLUMHE-JQEUAWNDSA-N    		 CCO[CH]1C[CH]2CC[CH](C)[C](O)(O2)C(=O)C(
    =O)N3CCCC[CH]3C(=O)O[CH](CC(=O)[CH](C)C=
    C(C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH](C)C
    =CC=CC=C1C)[CH](C)C[CH]4CC[CH](O)[CH](C4
    )OC; O=C2C(C)CC(C=CC=CC=C(C)C(OCC)CC4OC(
    O)(C(=O)C(=O)N3C(C(=O)OC(C(C)CC1CCC(O)C(
    OC)C1)CC(=O)C(C=C(C)C(O)C2OC)C)CCCC3)C(C
    C4)C)C; CCOC1CC2CCC(C(O2)(C(=O)C(=O)N3CC
    CCC3C(=O)OC(CC(=O)C(C=C(C(C(C(=O)C(CC(C=
    CC=CC=C1C)C)C)OC)O)C)C)C(C)CC4CCC(C(C4)O
    C)O)O)C; CCO[C@H]\1C[C@@H]2CC[C@@H](C)[C
    @@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C
    @@H](CC(=O)[C@H](C)/C=C(C)/[C@@H](O)[C@@
    H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C
    \1C)[C@H](C)C[C@@H]4CC[C@@H](O)[C@@H](C4
    )OC; CCO[C@H]\1C[C@@H]2CC[C@H]([C@@](O2)
    (C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=
    O)[C@@H](/C=C(/[C@H]([C@H](C(=O)[C@@H](C
    [C@@H](/C=C/C=C/C=C1\C)C)C)OC)O)\C)C)[C@
    H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)O)C    		 C49-METHYL RAPAMYCIN
    35395
    RAE    		 1 C6 H12 O4 InChI=1S/C6H12O4/c1-3-6(9
    )4(7)2-5(8)10-3/h3-9H,2H2
    ,1H3/t3-,4-,5+,6-/m0/s1;
    FDWRIIDFYSUTDP-AZGQCCRYSA-N    		 OC1C(OC(O)CC1O)C; C[CH]1O[CH](O)C[CH](O)
    [CH]1O; C[C@H]1[C@@H]([C@H](C[C@@H](O1)O
    )O)O; C[C@@H]1O[C@@H](O)C[C@H](O)[C@H]1O
    ; CC1C(C(CC(O1)O)O)O    		 alpha-L-Olivopyranose;
    alpha-L-Olivose;
    2,6-dideoxy-alpha-L-arabino-hexopyranose;
    2,6-dideoxy-alpha-L-glucopyranose;
    2,6-dideoxy-alpha-L-mannopyranose;
    2-deoxy-alpha-L-quinovopyranose;
    2-deoxy-alpha-L-rhamnoopyranose;
    L-Olivose;
    Olivose;
    2-DEOXY-ALPHA-RHAMNOSE
    35396
    RAF    		 0 C18 H32 O16 InChI=1S/C18H32O16/c19-1-
    5-8(22)11(25)13(27)16(31-
    5)30-3-7-9(23)12(26)14(28
    )17(32-7)34-18(4-21)15(29
    )10(24)6(2-20)33-18/h5-17
    ,19-29H,1-4H2/t5-,6-,7-,8
    +,9-,10-,11+,12+,13-,14-,
    15+,16+,17-,18+/m1/s1;
    MUPFEKGTMRGPLJ-ZQSKZDJDSA-N    		 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC
    [C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]
    3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)
    O)O)O)O; OC[C@H]1O[C@H](OC[C@H]2O[C@H](O
    [C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@
    H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)
    [C@H]1O; O2C(COC1OC(CO)C(O)C(O)C1O)C(O)C
    (O)C(O)C2OC3(OC(C(O)C3O)CO)CO; C(C1C(C(C
    (C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O
    )CO)O)O)O)O)O)O)O; OC[CH]1O[CH](OC[CH]2O
    [CH](O[C]3(CO)O[CH](CO)[CH](O)[CH]3O)[CH
    ](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O    		 raffinose
    35397
    RAH
    ZINC000096095525    		 3 C6 H13 O11 P S InChI=1S/C6H13O11PS/c7-4-
    3(1-19(13,14)15)17-6(9,5(
    4)8)2-16-18(10,11)12/h3-5
    ,7-9H,1-2H2,(H2,10,11,12)
    (H,13,14,15)/t3-,4-,5+,6-
    /m1/s1;
    IZVMCURFIBVEOJ-ARQDHWQXSA-N    		 C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)S(=O)(=O
    )O; O[C@H]1[C@H](O)[C@@](O)(CO[P](O)(O)=
    O)O[C@@H]1C[S](O)(=O)=O; O[CH]1[CH](O)[C
    ](O)(CO[P](O)(O)=O)O[CH]1C[S](O)(=O)=O;
    C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O
    )O)O)O)O)S(=O)(=O)O    		 [(2~{S},3~{S},4~{S},5~{R})-3,4,5-tris(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]methanesulfonic acid;
    6-deoxy-6-sulfo-D-fructose 1-phosphate
    35398
    RAI
    CHEMBL308497
    ZINC000002047890    		 1 C14 H18 N4 O5 InChI=1S/C14H18N4O5/c15-1
    3(16)17-9-5-8(12(22)23)1-
    2-10(9)18-11(21)3-4-14(18
    ,6-19)7-20/h1-2,5,19-20H,
    3-4,6-7H2,(H,22,23)(H4,15
    ,16,17);
    IRNYFKBSAARAHR-UHFFFAOYSA-N    		 c1cc(c(cc1C(=O)O)NC(=N)N)N2C(=O)CCC2(CO)
    CO; O=C(O)c1cc(c(cc1)N2C(=O)CCC2(CO)CO)N
    C(=[N@H])N; NC(=N)Nc1cc(ccc1N2C(=O)CCC2(
    CO)CO)C(O)=O    		 1-(4-CARBOXY-2-GUANIDINOPENTYL)-5,5'-DI(HYDROXYMETHYL)PYRROLIDIN-2-ONE
    35399
    RAJ
    CHEMBL221484
    ZINC000008582033    		 2 C29 H29 F3 N6 O InChI=1S/C29H29F3N6O/c1-1
    9-8-9-21(16-26(19)37-27-2
    4(7-4-11-34-27)25-10-12-3
    3-18-35-25)28(39)36-23-15
    -20(6-5-13-38(2)3)14-22(1
    7-23)29(30,31)32/h4,7-12,
    14-18H,5-6,13H2,1-3H3,(H,
    34,37)(H,36,39);
    OHHGYJBFPVJURR-UHFFFAOYSA-N    		 FC(F)(F)c1cc(cc(c1)NC(=O)c2cc(c(cc2)C)Nc
    3ncccc3c4ncncc4)CCCN(C)C; Cc1ccc(cc1Nc2c
    (cccn2)c3ccncn3)C(=O)Nc4cc(cc(c4)C(F)(F)
    F)CCCN(C)C; CN(C)CCCc1cc(NC(=O)c2ccc(C)c
    (Nc3ncccc3c4ccncn4)c2)cc(c1)C(F)(F)F    		 N-{3-[3-(DIMETHYLAMINO)PROPYL]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]BENZAMIDE
    35400
    RAK    		 4 C9 H10 F4 N2 O2 S2 InChI=1S/C9H10F4N2O2S2/c1
    -15-19(16,17)9-6(12)4(10)
    8(18-3-2-14)5(11)7(9)13/h
    15H,2-3,14H2,1H3;
    ZDIWWYOQIMEWPE-UHFFFAOYSA-N    		 CN[S](=O)(=O)c1c(F)c(F)c(SCCN)c(F)c1F; C
    NS(=O)(=O)c1c(c(c(c(c1F)F)SCCN)F)F    		 4-(2-azanylethylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)-~{N}-methyl-benzenesulfonamide
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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