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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
    34401
    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
    34402
    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
    34403
    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
    34404
    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
    34405
    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
    34406
    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
    34407
    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
    34408
    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
    34409
    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
    34410
    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
    34411
    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
    34412
    R75
    CHEMBL388590
    DB12319
    ZINC000000608205    		 14 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
    34413
    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
    34414
    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
    34415
    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
    34416
    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
    34417
    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
    34418
    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
    34419
    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
    34420
    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
    34421
    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
    34422
    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
    34423
    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
    34424
    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
    34425
    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
    34426
    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
    34427
    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
    34428
    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
    34429
    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
    34430
    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
    34431
    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
    34432
    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
    34433
    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
    34434
    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
    34435
    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
    34436
    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
    34437
    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
    34438
    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
    34439
    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
    34440
    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
    34441
    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
    34442
    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
    34443
    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
    34444
    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)
    34445
    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
    34446
    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
    34447
    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
    34448
    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
    34449
    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
    34450
    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
    34451
    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
    34452
    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
    34453
    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
    34454
    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
    34455
    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
    34456
    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
    34457
    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
    34458
    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
    34459
    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
    34460
    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
    34461
    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
    34462
    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
    34463
    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
    34464
    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
    34465
    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
    34466
    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
    34467
    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
    34468
    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
    34469
    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
    34470
    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
    34471
    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
    34472
    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
    34473
    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
    34474
    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
    34475
    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
    34476
    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
    34477
    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
    34478
    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
    34479
    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
    34480
    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
    34481
    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
    34482
    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
    34483
    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
    34484
    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
    34485
    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
    34486
    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
    34487
    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
    34488
    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
    34489
    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
    34490
    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
    34491
    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
    34492
    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
    34493
    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
    34494
    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)
    34495
    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
    34496
    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
    34497
    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
    34498
    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
    34499
    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
    34500
    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
    34501
    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
    34502
    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
    34503
    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
    34504
    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
    34505
    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
    34506
    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
    34507
    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
    34508
    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
    34509
    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
    34510
    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
    34511
    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
    34512
    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
    34513
    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
    34514
    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
    34515
    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
    34516
    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
    34517
    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
    34518
    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
    34519
    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
    34520
    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
    34521
    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
    34522
    RAB
    CHEMBL1090
    DB00194
    ZINC000000970363    		 5 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
    34523
    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
    34524
    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
    34525
    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
    34526
    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
    34527
    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
    34528
    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
    34529
    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
    34530
    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
    34531
    RAL
    CHEMBL81
    DB00481
    ZINC000000538275    		 24 C28 H27 N O4 S InChI=1S/C28H27NO4S/c30-2
    1-8-4-20(5-9-21)28-26(24-
    13-10-22(31)18-25(24)34-2
    8)27(32)19-6-11-23(12-7-1
    9)33-17-16-29-14-2-1-3-15
    -29/h4-13,18,30-31H,1-3,1
    4-17H2;
    GZUITABIAKMVPG-UHFFFAOYSA-N    		 Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OC
    CN5CCCCC5)cc4; c1cc(ccc1c2c(c3ccc(cc3s2)
    O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O; O=C(c1c3
    ccc(O)cc3sc1c2ccc(O)cc2)c5ccc(OCCN4CCCCC
    4)cc5    		 RALOXIFENE
    34532
    RAM
    ZINC000003861280    		 146 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-L-rhamnopyranose;
    alpha-L-rhamnose;
    6-deoxy-alpha-L-mannopyranose;
    L-rhamnose;
    rhamnose
    34533
    RAN    		 0 C8 H18 N O9 P InChI=1S/C8H18NO9P/c1-3(1
    0)9-5-7(12)6(11)4(18-8(5)
    13)2-17-19(14,15)16/h3-13
    H,2H2,1H3,(H2,14,15,16)/t
    3?,4-,5-,6-,7-,8+/m1/s1;
    IXJMOIFMGWFZBQ-NKWOADHPSA-N    		 CC(NC1C(C(C(OC1O)COP(=O)(O)O)O)O)O; O=P(
    O)(O)OCC1OC(O)C(NC(O)C)C(O)C1O; CC(N[C@@
    H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COP(=O)(
    O)O)O)O)O; C[C@@H](O)N[C@H]1[C@@H](O)O[C
    @H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O; C[C
    H](O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[C
    H](O)[CH]1O    		 PHOSPHORIC ACID MONO-[3,4,6-TRIHYDROXY-5-(1-HYDROXY-ETHYLAMINO)-TETRAHYDRO-PYRAN-2-YLMETHYL] ESTER
    34534
    RAO
    ZINC000005752253    		 0 C7 H14 O5 InChI=1S/C7H14O5/c1-3-4(8
    )5(9)6(10)7(11-2)12-3/h3-
    10H,1-2H3/t3-,4-,5+,6+,7+
    /m0/s1;
    OHWCAVRRXKJCRB-PAMBMQIZSA-N    		 CC1C(C(C(C(O1)OC)O)O)O; C[C@H]1[C@@H]([C
    @H]([C@H]([C@@H](O1)OC)O)O)O; CO[C@@H]1O
    [C@@H](C)[C@H](O)[C@@H](O)[C@H]1O; OC1C(
    O)C(O)C(OC1OC)C; CO[CH]1O[CH](C)[CH](O)[
    CH](O)[CH]1O    		 methyl 6-deoxy-alpha-L-rhamnopyranoside;
    1-O-METHYL-ALPHA-RHAMNOSE;
    methyl 6-deoxy-alpha-L-mannopyranoside;
    methyl 6-deoxy-alpha-L-rhamnoside;
    methyl 6-deoxy-L-rhamnoside;
    methyl 6-deoxy-rhamnoside
    34535
    RAP
    CHEMBL413
    DB00877
    ZINC000169289388    		 44 C51 H79 N O13 InChI=1S/C51H79NO13/c1-30
    -16-12-11-13-17-31(2)42(6
    1-8)28-38-21-19-36(7)51(6
    0,65-38)48(57)49(58)52-23
    -15-14-18-39(52)50(59)64-
    43(33(4)26-37-20-22-40(53
    )44(27-37)62-9)29-41(54)3
    2(3)25-35(6)46(56)47(63-1
    0)45(55)34(5)24-30/h11-13
    ,16-17,25,30,32-34,36-40,
    42-44,46-47,53,56,60H,14-
    15,18-24,26-29H2,1-10H3/b
    13-11+,16-12+,31-17+,35-2
    5+/t30-,32-,33-,34-,36-,3
    7+,38+,39+,40-,42+,43+,44
    -,46-,47+,51-/m1/s1;
    QFJCIRLUMZQUOT-HPLJOQBZSA-N    		 C[C@@H]1CC[C@H]2C[C@@H](C(=CC=C\C=C\[C@H
    ](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](
    C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O
    )[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@
    @H](C4)OC)O)C)/C)O)OC)C)C)C)OC; CO[CH]1C
    [CH](CC[CH]1O)C[CH](C)[CH]2CC(=O)[CH](C)
    C=C(C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH](C
    )C=CC=CC=C(C)[CH](C[CH]3CC[CH](C)[C](O)(
    O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)OC; O=C2
    C(C)CC(C=CC=CC=C(C)C(OC)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(CC4)C)C; CC
    1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(
    =O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(
    C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC; CO
    [C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H
    ]2CC(=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(C)
    /[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(
    =O)C(=O)N4CCCC[C@H]4C(=O)O2)OC    		 RAPAMYCIN IMMUNOSUPPRESSANT DRUG
    34536
    RAQ    		 2 C25 H26 Cl N3 O4 S InChI=1S/C25H26ClN3O4S/c2
    6-20-6-5-19-14-29(34(31,3
    2)16-17-7-9-33-10-8-17)15
    -23(22(19)11-20)25(30)28-
    24-13-27-12-18-3-1-2-4-21
    (18)24/h1-6,11-13,17,23H,
    7-10,14-16H2,(H,28,30)/t2
    3-/m1/s1;
    UZYMUGANHORAQE-HSZRJFAPSA-N    		 c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)C
    l)S(=O)(=O)CC5CCOCC5; Clc1ccc2CN(C[CH](C
    (=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)CC5C
    COCC5; c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(C
    c4c3cc(cc4)Cl)S(=O)(=O)CC5CCOCC5; Clc1cc
    c2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[
    S](=O)(=O)CC5CCOCC5; O=S(=O)(CC1CCOCC1)N
    1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(oxan-4-yl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    34537
    RAR
    CHEMBL1235617
    ZINC000043100694    		 11 C27 H30 N6 O3 InChI=1S/C27H30N6O3/c1-4-
    7-22-21-9-6-5-8-19(21)16-
    31-33(22)24(34)11-10-18-1
    2-17(14-23(35-2)25(18)36-
    3)13-20-15-30-27(29)32-26
    (20)28/h5-6,8-12,14-16,22
    H,4,7,13H2,1-3H3,(H4,28,2
    9,30,32)/b11-10+/t22-/m0/
    s1;
    YGDVMSPWZQHNMB-NEQMZLFVSA-N    		 CCC[CH]1N(N=Cc2ccccc12)C(=O)C=Cc3cc(Cc4c
    nc(N)nc4N)cc(OC)c3OC; CCCC1c2ccccc2C=NN1
    C(=O)C=Cc3cc(cc(c3OC)OC)Cc4cnc(nc4N)N; C
    CC[C@H]1c2ccccc2C=NN1C(=O)\C=C\c3cc(cc(c
    3OC)OC)Cc4cnc(nc4N)N; CCC[C@@H]1N(N=Cc2c
    cccc12)C(=O)\C=C\c3cc(Cc4cnc(N)nc4N)cc(O
    C)c3OC; O=C(N2N=Cc1c(cccc1)C2CCC)\C=C\c3
    cc(cc(OC)c3OC)Cc4cnc(nc4N)N    		 5-(3,4-dimethoxy-5-{(1E)-3-oxo-3-[(1S)-1-propylphthalazin-2(1H)-yl]prop-1-en-1-yl}benzyl)pyrimidine-2,4-diamine;
    (S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-propylphthalazin-2(1H)-yl)prop-2-en-1-one
    34538
    RAS
    ZINC000016051424    		 6 C12 H15 N InChI=1S/C12H15N/c1-2-9-1
    3-12-8-7-10-5-3-4-6-11(10
    )12/h2-6,12-13H,1,7-9H2/t
    12-/m1/s1;
    RPAZWTZFMPXUKS-GFCCVEGCSA-N    		 C=CCNC1CCc2c1cccc2; c1cccc2c1CCC2NC/C=C;
    C=CCN[C@@H]1CCc2c1cccc2; C=CCN[CH]1CCc2
    ccccc12; C=CCN[C@@H]1CCc2ccccc12    		 (1R)-N-(prop-2-en-1-yl)-2,3-dihydro-1H-inden-1-amine;
    RASAGILINE, BOUND FORM
    34539
    RAT
    ZINC000001564966    		 14 C5 H8 O7 InChI=1S/C5H8O7/c6-1(2(7)
    4(9)10)3(8)5(11)12/h1-3,6
    -8H,(H,9,10)(H,11,12)/t2-
    ,3-/m0/s1;
    NPTTZSYLTYJCPR-HRFVKAFMSA-N    		 O[C@@H]([C@H](O)C(O)=O)[C@H](O)C(O)=O; C
    ([C@@H](C(=O)O)O)([C@@H](C(=O)O)O)O; O[C
    H]([CH](O)C(O)=O)[CH](O)C(O)=O; O=C(O)C(
    O)C(O)C(O)C(=O)O; C(C(C(=O)O)O)(C(C(=O)O
    )O)O    		 D-arabinaric acid;
    D-arabinarate
    34540
    RAU
    CHEMBL887
    DB01367
    ZINC000019875504    		 16 C12 H13 N InChI=1S/C12H13N/c1-2-9-1
    3-12-8-7-10-5-3-4-6-11(10
    )12/h1,3-6,12-13H,7-9H2/t
    12-/m1/s1;
    RUOKEQAAGRXIBM-GFCCVEGCSA-N    		 C#CCNC1CCc2c1cccc2; C#CCN[C@@H]1CCc2c1cc
    cc2; C#CCN[C@@H]1CCc2ccccc12; C#CCN[CH]1
    CCc2ccccc12    		 RASAGILINE
    34541
    RAV
    ZINC000013545636    		 1 C11 H18 N2 O3 InChI=1S/C11H18N2O3/c1-4-
    6-7(3)11(5-2)8(14)12-10(1
    6)13-9(11)15/h7H,4-6H2,1-
    3H3,(H2,12,13,14,15,16)/t
    7-/m0/s1;
    WEXRUCMBJFQVBZ-ZETCQYMHSA-N    		 CCC[CH](C)C1(CC)C(=O)NC(=O)NC1=O; CCC[C@
    H](C)C1(C(=O)NC(=O)NC1=O)CC; CCC[C@H](C)
    C1(CC)C(=O)NC(=O)NC1=O; CCCC(C)C1(C(=O)N
    C(=O)NC1=O)CC; O=C1NC(=O)NC(=O)C1(C(C)CC
    C)CC    		 5-ethyl-5-[(2S)-pentan-2-yl]pyrimidine-2,4,6(1H,3H,5H)-trione;
    Pentobarbital
    34542
    RAW    		 0 C40 H54 O InChI=1S/C40H54O/c1-30(18
    -13-20-32(3)23-25-36-34(5
    )22-15-28-39(36,7)8)16-11
    -12-17-31(2)19-14-21-33(4
    )24-26-37-35(6)38(41)27-2
    9-40(37,9)10/h11-14,16-21
    ,23-26H,15,22,27-29H2,1-1
    0H3/b12-11+,18-13+,19-14+
    ,25-23+,26-24+,30-16+,31-
    17+,32-20+,33-21+;
    QXNWZXMBUKUYMD-QQGJMDNJSA-N    		 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C
    /C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)CCC2(
    C)C)C)/C)/C; CC(=CC=CC=C(C)C=CC=C(C)C=CC
    1=C(C)C(=O)CCC1(C)C)C=CC=C(C)C=CC2=C(C)C
    CCC2(C)C; CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=
    C\C1=C(C)C(=O)CCC1(C)C)/C=C/C=C(C)/C=C/C
    2=C(C)CCCC2(C)C; CC1=C(C(CCC1)(C)C)C=CC(
    =CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)
    CCC2(C)C)C)C)C; O=C2C(=C(\C=C\C(=C\C=C\C
    (=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C
    )C)C)C)C)C)C(C)(C)CC2)C    		 beta,beta-caroten-4-one
    34543
    RAX    		 4 C13 H20 Cl2 N3 P Ru InChI=1S/C7H8.C6H12N3P.2C
    lH.Ru/c1-7-5-3-2-4-6-7;1-
    7-2-9-3-8(1)5-10(4-7)6-9;
    ;;/h2-6H,1H3;1-6H2;2*1H;/
    q;;;;+1/p-1;
    HQZSVEABAKKRLM-UHFFFAOYSA-M    		 Cc1ccccc1.C1N2CN3CN1C[P](C2)(C3)[Ru](Cl)
    Cl; Cc1ccccc1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C
    4    		 dichloro[(1,2,3,4,5,6-eta)-6-methylbenzene]1,3,5-triaza-7lambda~5~-phosphatricyclo[3.3.1.1~3,7~]dec-7-ylruthenium
    34544
    RAY
    ZINC000040479819    		 5 C11 H14 F N O3 InChI=1S/C11H14FNO3/c1-15
    -5-6-16-8-11(14)13-10-4-2
    -3-9(12)7-10/h2-4,7H,5-6,
    8H2,1H3,(H,13,14);
    DGGIZNHJWLTAAM-UHFFFAOYSA-N    		 COCCOCC(=O)Nc1cccc(F)c1; COCCOCC(=O)Nc1c
    ccc(c1)F; C(COCCOC)(Nc1cccc(c1)F)=O    		 N-(3-fluorophenyl)-2-(2-methoxyethoxy)acetamide
    34545
    RAZ
    DB03985    		 1 C14 H26 N InChI=1S/C14H25N/c1-12(2)
    6-5-11-15(4)14-9-7-13(3)8
    -10-14/h6-7,14H,5,8-11H2,
    1-4H3/p+1/t14-/m1/s1;
    GGPFTSMJRHEOJG-CQSZACIVSA-O    		 C[NH+](CCC=C(C)C)[C@H]1CCC(=CC1)C; CC1=C
    CC(CC1)[NH+](C)CCC=C(C)C; CC1=CC[C@H](CC
    1)[NH+](C)CCC=C(C)C; C1=C(C)CCC([NH+](C)
    CC\C=C(/C)C)C1; C[NH+](CCC=C(C)C)[CH]1CC
    C(=CC1)C    		 (1R)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENAMINIUM;
    (4R)-7-AZABISABOLENE;
    R-AZABISABOLENE
    34546
    RB    		 23 Rb InChI=1S/Rb/q+1;
    NCCSSGKUIKYAJD-UHFFFAOYSA-N    		 [Rb+] RUBIDIUM ION
    34547
    RB0
    CHEMBL3137744
    DB14704
    ZINC000100014205    		 25 C5 H12 O5 InChI=1S/C5H12O5/c6-1-3(8
    )5(10)4(9)2-7/h3-10H,1-2H
    2/t3-,4+,5-;
    HEBKCHPVOIAQTA-ZXFHETKHSA-N    		 C(C(C(C(CO)O)O)O)O; OC[CH](O)[CH](O)[CH]
    (O)CO; OC(CO)C(O)C(O)CO; C([C@H](C([C@H]
    (CO)O)O)O)O; OC[C@H](O)[C@H](O)[C@H](O)C
    O    		 D-ribitol
    34548
    RB1
    CHEMBL259420
    DB08461
    ZINC000029050722    		 1 C16 H19 N5 O InChI=1S/C16H19N5O/c1-16(
    2,3)21-15-13(14(17)18-9-1
    9-15)12(20-21)8-10-5-4-6-
    11(22)7-10/h4-7,9,22H,8H2
    ,1-3H3,(H2,17,18,19);
    QMAIQPBRCNEJAT-UHFFFAOYSA-N    		 n1c(c2c(nc1)n(nc2Cc3cccc(O)c3)C(C)(C)C)N
    ; CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)O)c(ncn2
    )N; CC(C)(C)n1nc(Cc2cccc(O)c2)c3c(N)ncnc
    13    		 3-[(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)METHYL]PHENOL
    34549
    RB2    		 1 C10 H20 Cl N O5 InChI=1S/C10H20ClNO5/c1-1
    7-10(16)6-4-5(11)2-3-7(6)
    12-8(13)9(14)15/h5-10,12-
    16H,2-4H2,1H3/t5-,6?,7-,8
    ?,10+/m0/s1;
    ZCXQIUYGWAQWDL-MOQQMVQXSA-N    		 CO[C@@H](O)[C@H]1C[C@@H](Cl)CC[C@@H]1N[C
    @@H](O)C(O)O; COC(C1CC(CCC1NC(C(O)O)O)Cl
    )O; CO[CH](O)[CH]1C[CH](Cl)CC[CH]1N[CH](
    O)C(O)O; ClC1CC(C(NC(O)C(O)O)CC1)C(O)OC    		 2-({4-CHLORO-2-[HYDROXY(METHOXY)METHYL]CYCLOHEXYL}AMINO)ETHANE-1,1,2-TRIOL
    34550
    RB3
    DB04773
    ZINC000058638370    		 3 C13 H22 O7 InChI=1S/C13H22O7/c1-8(14
    )5-12(16)19-10(3)7-13(17)
    20-9(2)6-11(15)18-4/h8-10
    ,14H,5-7H2,1-4H3/t8-,9-,1
    0-/m1/s1;
    WGAHBMKAEWUQKL-OPRDCNLKSA-N    		 CC(CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC)O; O=C
    (OC(C)CC(=O)OC(CC(=O)OC)C)CC(O)C; COC(=O
    )C[CH](C)OC(=O)C[CH](C)OC(=O)C[CH](C)O;
    COC(=O)C[C@@H](C)OC(=O)C[C@@H](C)OC(=O)C
    [C@@H](C)O; C[C@H](CC(=O)O[C@H](C)CC(=O)
    O[C@H](C)CC(=O)OC)O    		 (1R)-3-{[(1R)-3-METHOXY-1-METHYL-3-OXOPROPYL]OXY}-1-METHYL-3-OXOPROPYL (3R)-3-HYDROXYBUTANOATE;
    METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUTANOYL]OXY}BUTANOATE
    34551
    RB4
    ZINC000098209351    		 1 C25 H25 N3 O3 S InChI=1S/C25H25N3O3S/c1-2
    -31-25(30)23-20(17-8-4-3-
    5-9-17)16-32-24(23)28-22(
    29)15-26-13-12-18-14-27-2
    1-11-7-6-10-19(18)21/h3-1
    1,14,16,26-27H,2,12-13,15
    H2,1H3,(H,28,29);
    VLWAROLSXORELU-UHFFFAOYSA-N    		 CCOC(=O)c1c(csc1NC(=O)CNCCc2c[nH]c3c2ccc
    c3)c4ccccc4; O=C(OCC)c2c(scc2c1ccccc1)NC
    (=O)CNCCc4c3ccccc3nc4; CCOC(=O)c1c(NC(=O
    )CNCCc2c[nH]c3ccccc23)scc1c4ccccc4    		 ethyl 2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxylate
    34552
    RB5
    DB15073
    ZINC000018168713    		 4 C5 H10 O5 InChI=1S/C5H10O5/c6-1-3(8
    )5(10)4(9)2-7/h1,3-5,7-10
    H,2H2/t3-,4+,5-/m0/s1;
    PYMYPHUHKUWMLA-LMVFSUKVSA-N    		 OC[C@@H](O)[C@@H](O)[C@@H](O)C=O; O=CC(O
    )C(O)C(O)CO; C([C@H]([C@H]([C@H](C=O)O)O
    )O)O; OC[CH](O)[CH](O)[CH](O)C=O; C(C(C(
    C(C=O)O)O)O)O    		 D-ribose
    34553
    RB6
    ZINC000103555189    		 11 C20 H24 N8 O6 S2 InChI=1S/C20H24N8O6S2/c21
    -20-25-15(27-36-20)14(26-
    34)16(30)23-12(7-29)17-24
    -13(19(32)33)10(8-35-17)5
    -9-2-4-28(18(9)31)11-1-3-
    22-6-11/h2,7,11-12,17,22,
    24,34H,1,3-6,8H2,(H,23,30
    )(H,32,33)(H2,21,25,27)/b
    26-14-/t11-,12-,17-/m1/s1;
    MYAXGJQBOYOEHQ-SWBIIUODSA-N    		 Nc1snc(n1)C(=NO)C(=O)N[CH](C=O)[CH]2NC(=
    C(CS2)CC3=CCN([CH]4CCNC4)C3=O)C(O)=O; C1
    CNC[C@@H]1N2CC=C(C2=O)CC3=C(N[C@H](SC3)[
    C@@H](C=O)NC(=O)/C(=N\O)/c4nc(sn4)N)C(=O
    )O; C1CNCC1N2CC=C(C2=O)CC3=C(NC(SC3)C(C=
    O)NC(=O)C(=NO)c4nc(sn4)N)C(=O)O; O=C(O)C
    =1NC(SCC=1CC2=CCN(C2=O)C3CCNC3)C(C=O)NC(
    =O)C(=N\O)/c4nc(sn4)N; Nc1snc(n1)C(=N/O)
    /C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)CC3=CC
    N([C@@H]4CCNC4)C3=O)C(O)=O    		 (2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino}-2-oxoethyl]-5-({2-oxo-1-[(3R)-pyr rolidin-3-yl]-2,5-dihydro-1H-pyrrol-3-yl}methyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
    BAL 9141, bound form;
    ceftobiprole, bound form
    34554
    RB7
    ZINC000073852589    		 17 C11 H16 Br N O2 S InChI=1S/C11H16BrNO2S/c1-
    9-7-10(3-4-11(9)12)8-13-5
    -6-16(2,14)15/h3-4,7,13H,
    5-6,8H2,1-2H3;
    ODRAFWBQWMPBEH-UHFFFAOYSA-N    		 Cc1cc(ccc1Br)CNCCS(=O)(=O)C; Cc1cc(CNCC[
    S](C)(=O)=O)ccc1Br; c1cc(Br)c(cc1CNCCS(C
    )(=O)=O)C    		 N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine
    34555
    RB8
    ZINC000096095523    		 8 C6 H12 O8 S InChI=1S/C6H12O8S/c7-2-6(
    10)5(9)4(8)3(14-6)1-15(11
    ,12)13/h3-5,7-10H,1-2H2,(
    H,11,12,13)/t3-,4-,5+,6-/
    m1/s1;
    QTQNAYQDKCBJTC-ARQDHWQXSA-N    		 OC[C]1(O)O[CH](C[S](O)(=O)=O)[CH](O)[CH]
    1O; C(C1C(C(C(O1)(CO)O)O)O)S(=O)(=O)O; C
    ([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)S
    (=O)(=O)O; OC[C@@]1(O)O[C@H](C[S](O)(=O)
    =O)[C@@H](O)[C@@H]1O    		 6-deoxy-6-sulfo-D-fructose;
    [(2~{S},3~{S},4~{S},5~{R})-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxolan-2-yl]methanesulfonic acid
    34556
    RB9
    ZINC000098209352    		 1 C30 H28 N4 O2 S InChI=1S/C30H28N4O2S/c35-
    27(19-31-16-15-23-18-32-2
    6-14-8-7-13-24(23)26)34-3
    0-28(25(20-37-30)22-11-5-
    2-6-12-22)29(36)33-17-21-
    9-3-1-4-10-21/h1-14,18,20
    ,31-32H,15-17,19H2,(H,33,
    36)(H,34,35);
    NZMGUKNNKODUOD-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)c2c(csc2NC(=O)CNCCc3c[n
    H]c4c3cccc4)c5ccccc5; O=C(CNCCc1c[nH]c2c
    cccc12)Nc3scc(c4ccccc4)c3C(=O)NCc5ccccc5
    ; O=C(Nc2scc(c1ccccc1)c2C(=O)NCc3ccccc3)
    CNCCc5c4ccccc4nc5    		 N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide
    34557
    RBB    		 2 C18 H20 N4 O3 InChI=1S/C18H20N4O3/c1-18
    (2)9-22(8-11(25-18)7-14(2
    3)24)17-15-12-5-3-4-6-13(
    12)21-16(15)19-10-20-17/h
    3-6,10-11H,7-9H2,1-2H3,(H
    ,23,24)(H,19,20,21)/t11-/
    m1/s1;
    RSIOYFDJMJLVBY-LLVKDONJSA-N    		 OC(=O)CC1CN(CC(C)(C)O1)c1ncnc2[NH]c3cccc
    c3c21; CC1(C)CN(C[CH](CC(O)=O)O1)c2ncnc3
    [nH]c4ccccc4c23; CC1(C)CN(C[C@@H](CC(O)=
    O)O1)c2ncnc3[nH]c4ccccc4c23; CC1(CN(CC(O
    1)CC(=O)O)c2c3c4ccccc4[nH]c3ncn2)C; CC1(
    CN(C[C@H](O1)CC(=O)O)c2c3c4ccccc4[nH]c3n
    cn2)C    		 [(2R)-6,6-dimethyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid
    34558
    RBC
    CHEMBL1235623
    ZINC000058661272    		 0 C32 H32 Cl N O4 InChI=1S/C32H32ClNO4/c1-3
    6-21-27-17-34-18-30(37-20
    -23-12-13-24-6-2-3-7-26(2
    4)16-23)31(27)25-14-10-22
    (11-15-25)19-38-32(35)28-
    8-4-5-9-29(28)33/h2-16,27
    ,30-31,34H,17-21H2,1H3/t2
    7-,30-,31-/m0/s1;
    MDNCEOVGVRNOIK-NAYUSWPISA-N    		 COCC1CNCC(C1c2ccc(cc2)COC(=O)c3ccccc3Cl)
    OCc4ccc5ccccc5c4; COC[CH]1CNC[CH](OCc2cc
    c3ccccc3c2)[CH]1c4ccc(COC(=O)c5ccccc5Cl)
    cc4; Clc1ccccc1C(=O)OCc2ccc(cc2)C5C(CNCC
    5OCc4cc3ccccc3cc4)COC; COC[C@@H]1CNC[C@H
    ](OCc2ccc3ccccc3c2)[C@H]1c4ccc(COC(=O)c5
    ccccc5Cl)cc4; COC[C@@H]1CNC[C@@H]([C@H]1
    c2ccc(cc2)COC(=O)c3ccccc3Cl)OCc4ccc5cccc
    c5c4    		 4-[(4R,5R)-3-(METHOXYMETHYL)-5-(2-NAPHTHYLMETHOXY)PIPERIDIN-4-YL]BENZYL 2-CHLOROBENZOATE
    34559
    RBD
    ZINC000098209353    		 0 C14 H22 N5 O8 P InChI=1S/C14H22N5O8P/c20-
    7-1-11(27-10(7)4-26-28(23
    ,24)25)19-6-17-12-13(15-5
    -16-14(12)19)18-2-8(21)9(
    22)3-18/h5-11,20-25,28H,1
    -4H2/t7-,8+,9+,10+,11+/m0
    /s1;
    AFIPVZHEZSDVQA-VPJKUYQRSA-N    		 O[CH]1C[CH](O[CH]1CO[PH](O)(O)O)n2cnc3c(
    ncnc23)N4C[CH](O)[CH](O)C4; O[C@H]1C[C@@
    H](O[C@@H]1CO[PH](O)(O)O)n2cnc3c(ncnc23)
    N4C[C@@H](O)[C@H](O)C4; c1nc2c(c(n1)N3C[
    C@H]([C@@H](C3)O)O)ncn2[C@H]4C[C@@H]([C@
    H](O4)COP(O)(O)O)O; c1nc2c(c(n1)N3CC(C(C
    3)O)O)ncn2C4CC(C(O4)COP(O)(O)O)O; n3c1c(
    ncnc1N2CC(O)C(O)C2)n(c3)C4OC(C(O)C4)COP(
    O)(O)O    		 (R,R)-N6,N6-(2,3-dihydroxy-1,4-butadiyl)-2'-deoxyadenosine-5'-monophosphate
    34560
    RBE
    ZINC000004805032    		 2 C15 H17 N O4 InChI=1S/C15H17NO4/c17-14
    (18)13-11-7-6-10(16-11)8-
    12(13)20-15(19)9-4-2-1-3-
    5-9/h1-5,10-13,16H,6-8H2,
    (H,17,18)/t10-,11+,12-,13
    +/m0/s1;
    CMYJDRSCSOXYHG-QNWHQSFQSA-N    		 [O-]C(=O)[CH]1[CH]2CC[CH](C[CH]1OC(=O)c3
    ccccc3)[NH2+]2; c1ccc(cc1)C(=O)O[C@H]2C[
    C@@H]3CC[C@H]([C@H]2C(=O)[O-])[NH2+]3; c
    1ccc(cc1)C(=O)OC2CC3CCC(C2C(=O)[O-])[NH2
    +]3; [O-]C(=O)[C@@H]1[C@H]2CC[C@@H](C[C@
    @H]1OC(=O)c3ccccc3)[NH2+]2; [O-]C(=O)C3C
    1[NH2+]C(CC1)CC3OC(=O)c2ccccc2    		 3-(BENZOYLOXY)-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID;
    NOR-BENZOYLECGONINE
    34561
    RBF
    CHEMBL1534
    DB00140
    ZINC000002036848    		 120 C17 H20 N4 O6 InChI=1S/C17H20N4O6/c1-7-
    3-9-10(4-8(7)2)21(5-11(23
    )14(25)12(24)6-22)15-13(1
    8-9)16(26)20-17(27)19-15/
    h3-4,11-12,14,22-25H,5-6H
    2,1-2H3,(H,20,26,27)/t11-
    ,12+,14-/m0/s1;
    AUNGANRZJHBGPY-SCRDCRAPSA-N    		 Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](
    O)[CH](O)CO)c2cc1C; Cc1cc2c(cc1C)N(C3=NC
    (=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O; Cc1cc2c
    (cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@
    @H]([C@@H](CO)O)O)O; Cc1cc2N=C3C(=O)NC(=
    O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc
    1C; N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=
    23)CC(O)C(O)C(O)CO    		 RIBOFLAVIN;
    RIBOFLAVINE;
    VITAMIN B2
    34562
    RBG
    ZINC000006357278    		 1 C10 H20 N2 O InChI=1S/C10H20N2O/c1-10(
    2,3)12-9(13)8-6-4-5-7-11-
    8/h8,11H,4-7H2,1-3H3,(H,1
    2,13)/t8-/m1/s1;
    BZRGONFHSWNSQA-MRVPVSSYSA-N    		 CC(C)(C)NC(=O)C1CCCCN1; CC(C)(C)NC(=O)[C
    @H]1CCCCN1; CC(C)(C)NC(=O)[CH]1CCCCN1; C
    (C1CCCCN1)(=O)NC(C)(C)C    		 (2R)-N-tert-butylpiperidine-2-carboxamide
    34563
    RBH    		 2 C14 H27 N4 O9 InChI=1S/C14H26N4O9/c15-1
    8-16-1-2-24-3-4-25-5-6-26
    -8-10(20)17-11-9(7-19)27-
    14(23)13(22)12(11)21/h9,1
    1-15,19,21-23H,1-8H2/p+1/
    t9-,11-,12+,13-,14-/m1/s1;
    RPRHCZBAXXPRCX-RGCYKPLRSA-O    		 OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1NC(=O)
    COCCOCCOCCN=[N+]=N; C(COCCOCCOCC(=O)N[C@
    @H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O)CO)N
    =[N+]=N; OC[C@H]1O[C@@H](O)[C@H](O)[C@@H
    ](O)[C@@H]1NC(=O)COCCOCCOCCN=[N+]=N; C(C
    OCCOCCOCC(=O)NC1C(OC(C(C1O)O)O)CO)N=[N+]
    =N    		 ~{N}-[(2~{S},3~{S},4~{S},5~{R})-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]-2-oxidanyl-ethanamide
    34564
    RBJ
    ZINC000011920608    		 7 C8 H11 N O InChI=1S/C8H11NO/c1-9-6-7
    -2-4-8(10)5-3-7/h2-5,9-10
    H,6H2,1H3;
    AMKMYXVFAOJGGQ-UHFFFAOYSA-N    		 CNCc1ccc(O)cc1; CNCc1ccc(cc1)O; c1c(ccc(
    c1)CNC)O    		 4-[(methylamino)methyl]phenol
    34565
    RBL
    CHEMBL195989
    ZINC000000902225    		 10 C5 H10 O5 InChI=1S/C5H10O5/c6-1-3(8
    )5(10)4(9)2-7/h3,5-8,10H,
    1-2H2/t3-,5-/m1/s1;
    ZAQJHHRNXZUBTE-NQXXGFSBSA-N    		 O=C(CO)C(O)C(O)CO; C(C(C(C(=O)CO)O)O)O;
    C([C@H]([C@H](C(=O)CO)O)O)O; OC[C@@H](O)
    [C@@H](O)C(=O)CO; OC[CH](O)[CH](O)C(=O)C
    O    		 D-ribulose
    34566
    RBM    		 2 C23 H22 Cl N5 O3 S InChI=1S/C23H22ClN5O3S/c1
    -28(10-4-9-25)33(31,32)29
    -14-17-7-8-18(24)11-20(17
    )21(15-29)23(30)27-22-13-
    26-12-16-5-2-3-6-19(16)22
    /h2-3,5-8,11-13,21H,4,10,
    14-15H2,1H3,(H,27,30)/t21
    -/m1/s1;
    JKPQSZQLRZDMOG-OAQYLSRUSA-N    		 CN(CCC#N)[S](=O)(=O)N1C[CH](C(=O)Nc2cncc
    3ccccc23)c4cc(Cl)ccc4C1; CN(CCC#N)S(=O)(
    =O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3
    cccc4)Cl; CN(CCC#N)[S](=O)(=O)N1C[C@@H](
    C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1; CN(
    CCC#N)S(=O)(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3
    cncc4c3cccc4)Cl; N#CCCN(C)S(=O)(=O)N1Cc2
    ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21    		 (4S)-6-chloro-2-[(2-cyanoethyl)(methyl)sulfamoyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    34567
    RBN    		 2 C6 H6 Cl2 Ru InChI=1S/C6H6.2ClH.Ru/c1-
    2-4-6-5-3-1;;;/h1-6H;2*1H
    ;/q;;;+2/p-2;
    NDWWOISDNSYBCH-UHFFFAOYSA-L    		 Cl[Ru]65432(Cl)C=1C6=C5C4=C3C=12; [CH]12
    =[CH]3[Ru]1456([CH]2=[CH]4[CH]5=[CH]63)(
    Cl)Cl; Cl[Ru]|1|2|3|4|5(Cl)|C6=C|1C|2=C|
    3C|4=C|56    		 Benzeneruthenium(II) chloride
    34568
    RBO    		 1 C16 H16 N4 O3 InChI=1S/C16H16N4O3/c21-1
    3(22)7-10-8-20(5-6-23-10)
    16-14-11-3-1-2-4-12(11)19
    -15(14)17-9-18-16/h1-4,9-
    10H,5-8H2,(H,21,22)(H,17,
    18,19)/t10-/m1/s1;
    XWEGCZDYAZUMMD-SNVBAGLBSA-N    		 OC(=O)C[CH]1CN(CCO1)c2ncnc3[nH]c4ccccc4c
    23; OC(=O)C[C@@H]1CN(CCO1)c2ncnc3[nH]c4c
    cccc4c23; O=C(O)CC1CN(CCO1)c1ncnc2[NH]c3
    ccccc3c12; c1ccc2c(c1)c3c([nH]2)ncnc3N4C
    COC(C4)CC(=O)O; c1ccc2c(c1)c3c([nH]2)ncn
    c3N4CCO[C@@H](C4)CC(=O)O    		 [(2R)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid
    34569
    RBP
    CHEMBL1235625
    ZINC000058638557    		 0 C22 H22 Br N O InChI=1S/C22H22BrNO/c23-2
    0-9-7-18(8-10-20)21-11-12
    -24-14-22(21)25-15-16-5-6
    -17-3-1-2-4-19(17)13-16/h
    1-10,13,21-22,24H,11-12,1
    4-15H2/t21-,22+/m1/s1;
    UHWXWBPDHHMNSG-YADHBBJMSA-N    		 Brc1ccc(cc1)[CH]2CCNC[CH]2OCc3ccc4ccccc4
    c3; Brc1ccc(cc1)C4CCNCC4OCc3cc2ccccc2cc3
    ; Brc1ccc(cc1)[C@H]2CCNC[C@@H]2OCc3ccc4c
    cccc4c3; c1ccc2cc(ccc2c1)COC3CNCCC3c4ccc
    (cc4)Br; c1ccc2cc(ccc2c1)CO[C@H]3CNCC[C@
    @H]3c4ccc(cc4)Br    		 (3R,4R)-4-(4-BROMOPHENYL)-3-(2-NAPHTHYLMETHOXY)PIPERIDINE;
    TRANS-(3R,4R)-2-NAPHTYL-METHOXY-4-(4-BROMOPHENYL)-PIPERIDINE
    34570
    RBQ
    CHEMBL4470174
    ZINC000200661443    		 2 C17 H25 F3 N4 O3 InChI=1S/C17H25F3N4O3/c1-
    12(2)27-10-7-23-13(17(18,
    19)20)3-4-24-15(25)11-14(
    21-16(23)24)22-5-8-26-9-6
    -22/h11-13H,3-10H2,1-2H3/
    t13-/m0/s1;
    MYULDSNSZNSXKG-ZDUSSCGKSA-N    		 CC(C)OCCN1[C@@H](CCN2C(=O)C=C(N=C12)N3CC
    OCC3)C(F)(F)F; FC(F)(F)C3N(C2=NC(N1CCOCC
    1)=CC(=O)N2CC3)CCOC(C)C; CC(C)OCCN1C(CCN
    2C1=NC(=CC2=O)N3CCOCC3)C(F)(F)F; CC(C)OC
    CN1[CH](CCN2C(=O)C=C(N=C12)N3CCOCC3)C(F)
    (F)F; CC(C)OCCN1[C@@H](CCN2C1=NC(=CC2=O)
    N3CCOCC3)C(F)(F)F    		 (8S)-2-(morpholin-4-yl)-9-[2-(propan-2-yloxy)ethyl]-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
    34571
    RBR
    CHEMBL1201244
    DB00728
    ZINC000053229445    		 17 C32 H53 N2 O4 InChI=1S/C32H53N2O4/c1-5-
    14-34(15-6-7-16-34)28-20-
    26-24-9-8-23-19-29(36)27(
    33-12-17-37-18-13-33)21-3
    2(23,4)25(24)10-11-31(26,
    3)30(28)38-22(2)35/h5,23-
    30,36H,1,6-21H2,2-4H3/q+1
    /t23-,24+,25-,26-,27-,28-
    ,29-,30-,31-,32-/m0/s1;
    YXRDKMPIGHSVRX-OOJCLDBCSA-N    		 C=CC[N+]1(CCCC1)C1CC2C3CCC4CC(O)C(CC4(C)
    C3CCC2(C)C1OC(C)=O)N1CCOCC1; CC(=O)O[C@H
    ]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[
    C@H](C[C@]4(C)[C@H]3CC[C@]12C)N5CCOCC5)[
    N+]6(CCCC6)CC=C; CC(=O)O[CH]1[CH](C[CH]2
    [CH]3CC[CH]4C[CH](O)[CH](C[C]4(C)[CH]3CC
    [C]12C)N5CCOCC5)[N+]6(CCCC6)CC=C; CC(=O)
    OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOC
    C5)C)C)[N+]6(CCCC6)CC=C; CC(=O)O[C@H]1[C
    @H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H
    ]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C
    )[N+]6(CCCC6)CC=C    		 rocuronium
    34572
    RBS
    CHEMBL1221699
    DB08462
    ZINC000038521711    		 2 C17 H14 N4 O InChI=1S/C17H14N4O/c1-2-1
    6(22)20-13-8-9-15-14(10-1
    3)17(19-11-18-15)21-12-6-
    4-3-5-7-12/h2-11H,1H2,(H,
    20,22)(H,18,19,21);
    JGWHILNNHLDARR-UHFFFAOYSA-N    		 O=C(/C=C)Nc3cc1c(ncnc1Nc2ccccc2)cc3; C=C
    C(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1; C=CC(=O
    )Nc1ccc2c(c1)c(ncn2)Nc3ccccc3    		 N-(4-PHENYLAMINO-QUINAZOLIN-6-YL)-ACRYLAMIDE
    34573
    RBT
    CHEMBL444633
    DB00615
    ZINC000169621215    		 10 C46 H62 N4 O11 InChI=1S/C46H62N4O11/c1-2
    2(2)21-50-18-16-46(17-19-
    50)48-34-31-32-39(54)28(8
    )42-33(31)43(56)45(10,61-
    42)59-20-15-30(58-11)25(5
    )41(60-29(9)51)27(7)38(53
    )26(6)37(52)23(3)13-12-14
    -24(4)44(57)47-36(40(32)5
    5)35(34)49-46/h12-15,20,2
    2-23,25-27,30,37-38,41,49
    ,52-54H,16-19,21H2,1-11H3
    ,(H,47,57)/b13-12+,20-15+
    ,24-14-/t23-,25+,26+,27+,
    30-,37-,38+,41+,45-/m0/s1;
    ATEBXHFBFRCZMA-VXTBVIBXSA-N    		 CO[CH]1C=CO[C]2(C)Oc3c(C)c(O)c4C(=O)C(=C
    5NC6(CCN(CC6)CC(C)C)N=C5c4c3C2=O)NC(=O)C
    (=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C
    )[CH](OC(C)=O)[CH]1C)C; CO[C@H]1\C=C\O[C
    @@]2(C)Oc3c(C)c(O)c4C(=O)C(=C5NC6(CCN(CC
    6)CC(C)C)N=C5c4c3C2=O)NC(=O)\C(=C/C=C/[C
    @H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C
    )[C@H](OC(C)=O)[C@@H]1C)C; O=C4c5c2C1=NC
    6(NC1=C3C(=O)c2c(O)c(c5OC4(OC=CC(OC)C(C(
    OC(=O)C)C(C)C(O)C(C)C(O)C(C=CC=C(C(=O)N3
    )C)C)C)C)C)CCN(CC(C)C)CC6; Cc1c(c2c3c4c1
    O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C@H]([C
    @@H]([C@@H]([C@@H]([C@H]([C@H](\C=C\C=C(
    /C(=O)NC(=C5C3=NC6(N5)CCN(CC6)CC(C)C)C2=
    O)\C)C)O)C)O)C)OC(=O)C)C)OC)C)O; Cc1c(c2
    c3c4c1OC(C4=O)(OC=CC(C(C(C(C(C(C(C(C=CC=
    C(C(=O)NC(=C5C3=NC6(N5)CCN(CC6)CC(C)C)C2
    =O)C)C)O)C)O)C)OC(=O)C)C)OC)C)O    		 RIFABUTIN;
    (9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-6-16,18,20- TETRAHYDROXY-1'-ISOBUTYL-14-METHOXY-7,9,15,17,19,21,25- HEPTAMETHYLSPIRO(9,4-(EPOXYPENTADECA(1,11,13)TRIENIMINO)-2H- FURO(2',3':7,8)NAPHTH(1,2-D)IMIDAZOLE-2,4'-PIPERIDINE)- 5,10,26(3H,9H)-TRIONE,16-ACETATE;
    ANSAMYCIN
    34574
    RBU    		 3 C23 H20 N6 Ru InChI=1S/2C10H8N2.C3H4N2.
    Ru/c2*1-3-7-11-9(5-1)10-6
    -2-4-8-12-10;1-2-5-3-4-1;
    /h2*1-8H;1-3H,(H,4,5);;
    LVAGRRXZENULKW-UHFFFAOYSA-N    		 [Ru].[nH]1ccnc1.c2ccc(nc2)c3ccccn3.c4ccc
    (nc4)c5ccccn5; c1ccnc(c1)C2=[N](C=CC=C2)
    [Ru]([N]3=CNC=C3)[N]4=C(C=CC=C4)c5ccccn5    		 RUTHEMIUM BIS(2,2'-BIPYRIDINE)-2-IMIDAZOLE
    34575
    RBV
    CHEMBL1643
    DB00811
    ZINC000001035331    		 10 C8 H12 N4 O5 InChI=1S/C8H12N4O5/c9-6(1
    6)7-10-2-12(11-7)8-5(15)4
    (14)3(1-13)17-8/h2-5,8,13
    -15H,1H2,(H2,9,16)/t3-,4-
    ,5-,8-/m1/s1;
    IWUCXVSUMQZMFG-AFCXAGJDSA-N    		 NC(=O)c1ncn(n1)[CH]2O[CH](CO)[CH](O)[CH]
    2O; O=C(c1ncn(n1)C2OC(C(O)C2O)CO)N; c1nc
    (nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)
    C(=O)N; c1nc(nn1C2C(C(C(O2)CO)O)O)C(=O)N
    ; NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H]
    (O)[C@H]2O    		 1-(beta-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxamide;
    Ribavirin
    34576
    RBW    		 2 C20 H20 Cl N O4 S InChI=1S/C20H20ClNO4S/c1-
    11(2)14-5-4-6-15-17(19(20
    (23)24)22-18(14)15)12-7-8
    -13(16(21)9-12)10-27(3,25
    )26/h4-9,11,22H,10H2,1-3H
    3,(H,23,24);
    GFIQTTYHVBGLFD-UHFFFAOYSA-N    		 CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=
    O)(=O)C)C(=O)O; CC(C)c1cccc2c1[nH]c(C(O)
    =O)c2c3ccc(C[S](C)(=O)=O)c(Cl)c3    		 3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    34577
    RBX    		 2 C22 H23 Cl N4 O3 S InChI=1S/C22H23ClN4O3S/c1
    -3-26(2)31(29,30)27-13-16
    -8-9-17(23)10-19(16)20(14
    -27)22(28)25-21-12-24-11-
    15-6-4-5-7-18(15)21/h4-12
    ,20H,3,13-14H2,1-2H3,(H,2
    5,28)/t20-/m1/s1;
    PKNUWHGBAIVWIT-HXUWFJFHSA-N    		 CCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)
    Nc1cncc2ccccc21; CCN(C)[S](=O)(=O)N1C[CH
    ](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1; C
    CN(C)S(=O)(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3c
    ncc4c3cccc4)Cl; CCN(C)S(=O)(=O)N1Cc2ccc(
    cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl; CC
    N(C)[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3cc
    ccc23)c4cc(Cl)ccc4C1    		 (4S)-6-chloro-2-[ethyl(methyl)sulfamoyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    34578
    RBY
    ZINC000058661315    		 1 C16 H25 N5 O13 P2 InChI=1S/C16H25N5O13P2/c1
    7-13-8-14(19-3-18-13)21(4
    -20-8)15-11(24)9(22)6(33-
    15)1-31-35(27,28)5-36(29,
    30)32-2-7-10(23)12(25)16(
    26)34-7/h3-4,6-7,9-12,15-
    16,22-26H,1-2,5H2,(H,27,2
    8)(H,29,30)(H2,17,18,19)/
    t6-,7-,9-,10+,11-,12-,15-
    ,16-/m1/s1;
    ZPZRETFSCSWNDT-CAUCCWOKSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C
    [P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[
    CH](O)[CH]3O; c1nc(c2c(n1)n(cn2)C3C(C(C(
    O3)COP(=O)(CP(=O)(O)OCC4C(C(C(O4)O)O)O)O
    )O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)O
    CC4C([C@H]([C@@H](O4)O)O)O)O)O)O)N; O=P(
    O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)CP(=O
    )(O)OCC4OC(O)C(O)C4O; Nc1ncnc2n(cnc12)[C
    @@H]3O[C@H](CO[P@@](O)(=O)C[P@@](O)(=O)O
    C[C@H]4O[C@@H](O)[C@H](O)[C@H]4O)[C@@H](
    O)[C@H]3O    		 METHYLENE ADP-BETA-XYLOSE
    34579
    RBZ
    DB02030
    ZINC000005930819    		 4 C14 H19 N2 O7 P InChI=1S/C14H19N2O7P/c1-7
    -3-9-10(4-8(7)2)16(6-15-9
    )14-13(18)12(17)11(23-14)
    5-22-24(19,20)21/h3-4,6,1
    1-14,17-18H,5H2,1-2H3,(H2
    ,19,20,21)/t11-,12-,13-,1
    4+/m1/s1;
    ZMRGXEJKZPRBPJ-SYQHCUMBSA-N    		 Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H](
    [C@H](O3)COP(=O)(O)O)O)O; O=P(O)(O)OCC3O
    C(n2cnc1cc(c(cc12)C)C)C(O)C3O; Cc1cc2c(c
    c1C)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O; Cc
    1cc2ncn([CH]3O[CH](CO[P](O)(O)=O)[CH](O)
    [CH]3O)c2cc1C; Cc1cc2ncn([C@H]3O[C@H](CO
    [P](O)(O)=O)[C@@H](O)[C@H]3O)c2cc1C    		 ALPHA-RIBAZOLE-5'-PHOSPHATE
    34580
    RC0
    CHEMBL4751268    		 4 C15 H13 Cl2 N5 InChI=1S/C15H13Cl2N5/c1-9
    -7-10(2)22(21-9)15-18-8-1
    3(17)14(20-15)19-12-5-3-1
    1(16)4-6-12/h3-8H,1-2H3,(
    H,18,19,20);
    ASQXYGAONBBSHT-UHFFFAOYSA-N    		 Cc1cc(n(n1)c2ncc(c(n2)Nc3ccc(cc3)Cl)Cl)C
    ; Cc1cc(C)n(n1)c2ncc(Cl)c(Nc3ccc(Cl)cc3)
    n2    		 5-chloranyl-~{N}-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
    34581
    RC1
    ZINC000033821497    		 2 C10 H16 O13 P2 InChI=1S/C10H16O13P2/c1-1
    0(9(14)15,24(16,17)18)22-
    5-2-4(8(12)13)3-6(7(5)11)
    23-25(19,20)21/h3,5-7,11H
    ,2H2,1H3,(H,12,13)(H,14,1
    5)(H2,16,17,18)(H2,19,20,
    21)/t5-,6-,7+,10-/m1/s1;
    HUOJJMMXOWLGJU-QGOVLLJGSA-N    		 C[C@](O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[
    C@H]1O)C(O)=O)(C(O)=O)[P](O)(O)=O; CC(C(
    =O)O)(OC1CC(=CC(C1O)OP(=O)(O)O)C(=O)O)P(
    =O)(O)O; C[C@@](C(=O)O)(O[C@@H]1CC(=C[C@
    H]([C@H]1O)OP(=O)(O)O)C(=O)O)P(=O)(O)O;
    C[C](O[CH]1CC(=C[CH](O[P](O)(O)=O)[CH]1O
    )C(O)=O)(C(O)=O)[P](O)(O)=O; O=C(O)C(OC1
    CC(=CC(OP(=O)(O)O)C1O)C(=O)O)(P(=O)(O)O)
    C    		 [3R-[3A,4A,5B(R*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID
    34582
    RC2
    CHEMBL1472460
    ZINC000036381000    		 4 C17 H19 N7 O2 S InChI=1S/C17H19N7O2S/c18-
    10-14(25)20-12-3-1-2-11(8
    -12)16-22-24-15(26)9-13(2
    1-17(24)27-16)23-6-4-19-5
    -7-23/h1-3,8-9,19H,4-7,10
    ,18H2,(H,20,25);
    ITNCYPYTFKVCFI-UHFFFAOYSA-N    		 NCC(=O)Nc1cccc(c1)C2=NN3C(=O)C=C(N=C3S2)
    N4CCNCC4; O=C(Nc4cccc(C1=NN2C(=O)C=C(N=C
    2S1)N3CCNCC3)c4)CN; c1cc(cc(c1)NC(=O)CN)
    C2=NN3C(=O)C=C(N=C3S2)N4CCNCC4    		 N-{3-[5-oxo-7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]phenyl}glycinamide
    34583
    RC3    		 1 C16 H16 N4 O3 InChI=1S/C16H16N4O3/c21-1
    3(22)7-10-8-20(5-6-23-10)
    16-14-11-3-1-2-4-12(11)19
    -15(14)17-9-18-16/h1-4,9-
    10H,5-8H2,(H,21,22)(H,17,
    18,19)/t10-/m0/s1;
    XWEGCZDYAZUMMD-JTQLQIEISA-N    		 c1ccc2c(c1)c3c([nH]2)ncnc3N4CCO[C@H](C4)
    CC(=O)O; OC(=O)C[C@H]1CN(CCO1)c2ncnc3[nH
    ]c4ccccc4c23; OC(=O)C[CH]1CN(CCO1)c2ncnc
    3[nH]c4ccccc4c23; O=C(O)CC1CN(CCO1)c1ncn
    c2[NH]c3ccccc3c12; c1ccc2c(c1)c3c([nH]2)
    ncnc3N4CCOC(C4)CC(=O)O    		 [(2S)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid
    34584
    RC4
    ZINC000584905649    		 1 C16 H18 B N2 O5 InChI=1S/C16H18BN2O5/c1-1
    0-3-6-15(23-2)14(7-10)19-
    16(20)18-12-5-4-11-9-24-1
    7(21,22)13(11)8-12/h3-8,2
    1-22H,9H2,1-2H3,(H2,18,19
    ,20)/q-1;
    DMOTUOXBEBOMAL-UHFFFAOYSA-N    		 COc1ccc(C)cc1NC(=O)Nc2ccc3CO[B-](O)(O)c3
    c2; [B-]1(c2cc(ccc2CO1)NC(=O)Nc3cc(ccc3O
    C)C)(O)O    		 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea
    34585
    RC5
    ZINC000230570823    		 2 C14 H22 N O5 P InChI=1S/C14H22NO5P/c1-15
    (17)14(16)10-13(11-21(18,
    19)20)9-5-8-12-6-3-2-4-7-
    12/h2-4,6-7,13,17H,5,8-11
    H2,1H3,(H2,18,19,20)/t13-
    /m1/s1;
    YKRNADVNYIPUET-CYBMUJFWSA-N    		 CN(O)C(=O)C[C@@H](CCCc1ccccc1)C[P](O)(O)
    =O; CN(O)C(=O)C[CH](CCCc1ccccc1)C[P](O)(
    O)=O; O=P(O)(O)CC(CCCc1ccccc1)CC(=O)N(O)
    C; CN(C(=O)C[C@@H](CCCc1ccccc1)CP(=O)(O)
    O)O; CN(C(=O)CC(CCCc1ccccc1)CP(=O)(O)O)O    		 [(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-phenylpentyl]phosphonic acid
    34586
    RC6
    ZINC000165458219    		 1 C10 H10 Cl N O InChI=1S/C10H10ClNO/c1-7(
    13)12-6-5-8-9(11)3-2-4-10
    (8)12/h2-4H,5-6H2,1H3;
    PRQBPDDBVHPKIP-UHFFFAOYSA-N    		 CC(=O)N1CCc2c(Cl)cccc12; CC(=O)N1CCc2c1c
    ccc2Cl    		 1-(4-chloranyl-2,3-dihydroindol-1-yl)ethanone
    34587
    RC7    		 0 C17 H14 N4 O4 InChI=1S/C17H14N4O4/c22-1
    3-4-1-11(2-5-13)7-14-17(2
    5)21(9-16(23)24)15(20-14)
    6-3-12-8-18-10-19-12/h1-8
    ,10,22H,9H2,(H,18,19)(H,2
    3,24)/b6-3+,14-7-;
    STRYMBWJHWRMBE-PJTBNZIESA-N    		 c1cc(ccc1C=C2C(=O)N(C(=N2)C=Cc3c[nH]cn3)
    CC(=O)O)O; c1cc(ccc1/C=C\2/C(=O)N(C(=N2)
    /C=C/c3c[nH]cn3)CC(=O)O)O; OC(=O)CN1C(=O
    )C(=Cc2ccc(O)cc2)N=C1C=Cc3c[nH]cn3; OC(=
    O)CN1C(=O)C(=C/c2ccc(O)cc2)/N=C1/C=C/c3c
    [nH]cn3    		 2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-[(E)-2-(1H-imidazol-4-yl)ethenyl]-5-oxidanylidene-imidazol-1-yl]ethanoic acid;
    RED CHROMOPHORE (HIS-TYR-GLY);
    {(2R)-4-(4-hydroxybenzyl)-2-[2-(1H-imidazol-4-yl)ethyl]-5-oxo-2,5-dihydro-1H-imidazol-1-yl}acetic acid
    34588
    RC8
    CHEMBL518800
    DB08463
    ZINC000016052807    		 8 C24 H29 N7 O InChI=1S/C24H29N7O/c1-4-1
    9(14-32)28-24-29-22(21-23
    (30-24)31(15-27-21)16(2)3
    )26-13-17-8-10-18(11-9-17
    )20-7-5-6-12-25-20/h5-12,
    15-16,19,32H,4,13-14H2,1-
    3H3,(H2,26,28,29,30)/t19-
    /m1/s1;
    HOCBJBNQIQQQGT-LJQANCHMSA-N    		 n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc4ccc(c3
    ncccc3)cc4; CCC(CO)Nc1nc(c2c(n1)n(cn2)C(
    C)C)NCc3ccc(cc3)c4ccccn4; CC[C@H](CO)Nc1
    nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4cccc
    n4; CC[CH](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3
    )c4ncn(C(C)C)c4n1; CC[C@H](CO)Nc1nc(NCc2
    ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1    		 (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
    34589
    RC9    		 2 C25 H23 Cl N4 O3 S InChI=1S/C25H23ClN4O3S/c2
    6-19-7-6-18-13-30(34(32,3
    3)16-25(15-27)8-3-9-25)14
    -22(21(18)10-19)24(31)29-
    23-12-28-11-17-4-1-2-5-20
    (17)23/h1-2,4-7,10-12,22H
    ,3,8-9,13-14,16H2,(H,29,3
    1)/t22-/m1/s1;
    GJPHCXZDDOVJHH-JOCHJYFZSA-N    		 Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)
    c2c1)[S](=O)(=O)CC5(CCC5)C#N; c1ccc2c(c1
    )cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O
    )CC5(CCC5)C#N; N#CC1(CCC1)CS(=O)(=O)N1Cc
    2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21; c1
    ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc
    4)Cl)S(=O)(=O)CC5(CCC5)C#N; Clc1ccc2CN(C
    [CH](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=
    O)CC5(CCC5)C#N    		 (4S)-6-chloro-2-[(1-cyanocyclobutyl)methanesulfonyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    34590
    RCA
    ZINC000003834172    		 2 C12 H16 N4 O5 InChI=1S/C12H16N4O5/c1-5-
    6(13-10(20)15-8(5)18)3-12
    (2)7(4-17)14-11(21)16-9(1
    2)19/h7,17H,3-4H2,1-2H3,(
    H2,13,15,18,20)(H2,14,16,
    19,21)/t7-,12+/m0/s1;
    KBBKHMIEEMSXSM-JVXZTZIISA-N    		 CC1=C(C[C@]2(C)[C@H](CO)NC(=O)NC2=O)NC(=
    O)NC1=O; O=C1NC(CO)C(C(=O)N1)(C)CC2=C(C(
    =O)NC(=O)N2)C; CC1=C(NC(=O)NC1=O)C[C@@]2
    ([C@@H](NC(=O)NC2=O)CO)C; CC1=C(NC(=O)NC
    1=O)CC2(C(NC(=O)NC2=O)CO)C; CC1=C(C[C]2(
    C)[CH](CO)NC(=O)NC2=O)NC(=O)NC1=O    		 6-{[4-(HYDROXYMETHYL)-5-METHYL-2,6-DIOXOHEXAHYDROPYRIMIDIN-5-YL]METHYL}-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE;
    HYDROXYMETHYL-HYDROTHYMYL-THYMINE;
    5-[THYMIN-6-YL]METHYL-6-HYDRO-6-HYDROXYMETHYL-THYMINE
    34591
    RCB
    ZINC000077311806    		 3 C24 H35 N O18 InChI=1S/C24H35NO18/c26-5
    -10-13(29)14(30)17(33)23(
    39-10)42-21-12(7-28)41-24
    (19(35)16(21)32)43-20-11(
    6-27)40-22(18(34)15(20)31
    )38-9-3-1-8(2-4-9)25(36)3
    7/h1-4,10-24,26-35H,5-7H2
    /t10-,11-,12-,13-,14+,15-
    ,16-,17-,18-,19-,20-,21-,
    22-,23+,24+/m1/s1;
    BETIRLUWOMCBBJ-ZENQEEDISA-N    		 c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H
    ]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]
    ([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H](
    [C@@H]([C@H](O4)CO)O)O)O)O)O)O)O; c1cc(c
    cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(
    C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
    ; OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](
    O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H
    ](O)[C@@H](O[C@@H]3CO)Oc4ccc(cc4)[N+]([O
    -])=O)[C@H](O)[C@@H](O)[C@@H]1O; OC[CH]1
    O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)
    O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)Oc4ccc
    (cc4)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O;
    [O-][N+](=O)c4ccc(OC3OC(C(OC2OC(C(OC1OC(
    CO)C(O)C(O)C1O)C(O)C2O)CO)C(O)C3O)CO)cc4    		 4-nitrophenyl beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranoside;
    p-nitrophenyl beta-D-cellotrioside
    34592
    RCC
    ZINC000100078195    		 3 C35 H38 N4 O7 InChI=1S/C35H38N4O7/c1-8-
    19-15(3)26(14-40)36-25(19
    )13-24-18(6)28-32(38-24)2
    9(30(33(28)43)35(45)46-7)
    31-21(10-11-27(41)42)17(5
    )22(37-31)12-23-16(4)20(9
    -2)34(44)39-23/h9,12,14,1
    7,21,30,36,38H,2,8,10-11,
    13H2,1,3-7H3,(H,39,44)(H,
    41,42)/b23-12-,31-29-/t17
    -,21-,30+/m0/s1;
    ZDEZVOKVUGXDCZ-FATBKOMMSA-N    		 O=C5C(\C=C)=C(\C(=C\C4=N/C(=C2\c1nc(c(c1
    C(=O)C2C(=O)OC)C)Cc3c(c(c(C=O)n3)C)CC)C(
    CCC(=O)O)C4C)N5)C; CCc1c(c([nH]c1Cc2c(c3
    c([nH]2)C(=C4C(C(C(=N4)C=C5C(=C(C(=O)N5)
    C=C)C)C)CCC(=O)O)C(C3=O)C(=O)OC)C)C=O)C;
    CCc1c(C)c([nH]c1Cc2[nH]c3C([CH](C(=O)OC
    )C(=O)c3c2C)=C4N=C(C=C5NC(=O)C(=C5C)C=C)
    [CH](C)[CH]4CCC(O)=O)C=O; CCc1c(c([nH]c1
    Cc2c(c3c([nH]2)/C(=C\4/[C@H]([C@@H](C(=N
    4)/C=C\5/C(=C(C(=O)N5)C=C)C)C)CCC(=O)O)/
    [C@H](C3=O)C(=O)OC)C)C=O)C; CCc1c(C)c([n
    H]c1Cc2[nH]c3\C([C@@H](C(=O)OC)C(=O)c3c2
    C)=C4/N=C(\C=C5/NC(=O)C(=C5C)C=C)[C@@H](
    C)[C@@H]4CCC(O)=O)C=O    		 3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-(methoxycarbonyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid;
    Red chlorophyll catabolite
    34593
    RCD    		 0 C48 H80 O40 InChI=1S/C48H80O40/c49-1-
    9-33-17(57)25(65)41(73-9)
    82-34-10(2-50)75-43(27(67
    )19(34)59)84-36-12(4-52)7
    7-45(29(69)21(36)61)86-38
    -14(6-54)79-47(31(71)23(3
    8)63)88-40-16(8-56)80-48(
    32(72)24(40)64)87-39-15(7
    -55)78-46(30(70)22(39)62)
    85-37-13(5-53)76-44(28(68
    )20(37)60)83-35-11(3-51)7
    4-42(81-33)26(66)18(35)58
    /h9-72H,1-8H2/t9-,10-,11-
    ,12-,13-,14-,15-,16-,17-,
    18-,19-,20-,21-,22-,23-,2
    4-,25-,26-,27-,28-,29-,30
    -,31-,32-,33-,34-,35-,36-
    ,37-,38-,39-,40-,41-,42-,
    43-,44-,45-,46-,47-,48-/m
    1/s1;
    GDSRMADSINPKSL-HSEONFRVSA-N    		 C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C
    (C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)O
    C7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(O
    2)C(C9O)O)CO)CO)CO)CO)CO)CO)CO)O)O)O; C(
    [C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@
    @H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@
    H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H
    ]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]
    6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7
    [C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[
    C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C
    @H](O[C@H](O2)[C@@H]([C@H]9O)O)CO)CO)CO)
    CO)CO)CO)CO)O)O)O; OC[CH]1O[CH]2O[CH]3[C
    H](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)[
    CH](O)[CH](O[CH]4CO)O[CH]5[CH](O)[CH](O)
    [CH](O[CH]5CO)O[CH]6[CH](O)[CH](O)[CH](O
    [CH]6CO)O[CH]7[CH](O)[CH](O)[CH](O[CH]7C
    O)O[CH]8[CH](O)[CH](O)[CH](O[CH]8CO)O[CH
    ]9[CH](O)[CH](O)[CH](O[CH]9CO)O[CH]1[CH]
    (O)[CH]2O; OC[C@H]1O[C@@H]2O[C@H]3[C@H](
    O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]4[C@H]
    (O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H
    ](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@H]6[C@
    H](O)[C@@H](O)[C@H](O[C@@H]6CO)O[C@H]7[C
    @H](O)[C@@H](O)[C@H](O[C@@H]7CO)O[C@H]8[
    C@H](O)[C@@H](O)[C@H](O[C@@H]8CO)O[C@H]9
    [C@H](O)[C@@H](O)[C@H](O[C@@H]9CO)O[C@H]
    1[C@H](O)[C@H]2O; OC2C(O)C1OC9OC(CO)C(OC
    8OC(CO)C(OC7OC(CO)C(OC6OC(CO)C(OC5OC(C(O
    C4OC(CO)C(OC3OC(CO)C(OC2OC1CO)C(O)C3O)C(
    O)C4O)C(O)C5O)CO)C(O)C6O)C(O)C7O)C(O)C8O
    )C(O)C9O    		 gamma-cyclodextrin;
    cyclo-octa-amylose
    34594
    RCE
    ZINC000098209357    		 0 C11 H15 N2 O9 P InChI=1S/C11H15N2O9P/c1-5
    -11(4-20-23(17,18)19)8(15
    )7(21-5)9(22-11)13-3-2-6(
    14)12-10(13)16/h2-3,5,7-9
    ,15H,4H2,1H3,(H,12,14,16)
    (H2,17,18,19)/t5-,7-,8+,9
    -,11+/m1/s1;
    YMFXFISZLBZENQ-QPLYKKBVSA-N    		 C[C@H]1O[C@@H]2[C@H](O)[C@@]1(CO[P](O)(O
    )=O)O[C@H]2N3C=CC(=O)NC3=O; O=P(O)(O)OCC
    32OC(N1C(=O)NC(=O)C=C1)C(OC2C)C3O; C[C@@
    H]1[C@]2([C@H]([C@@H](O1)[C@@H](O2)N3C=C
    C(=O)NC3=O)O)COP(=O)(O)O; C[CH]1O[CH]2[C
    H](O)[C]1(CO[P](O)(O)=O)O[CH]2N3C=CC(=O)
    NC3=O; CC1C2(C(C(O1)C(O2)N3C=CC(=O)NC3=O
    )O)COP(=O)(O)O    		 1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-beta-D-gulofuranosyl}pyrimidine-2,4(1H,3H)-dione
    34595
    RCF
    ZINC000034473562    		 2 C16 H12 F N O4 InChI=1S/C16H12FNO4/c1-10
    (16(19)20)21-12-3-5-13(6-
    4-12)22-15-7-2-11(9-18)8-
    14(15)17/h2-8,10H,1H3,(H,
    19,20)/t10-/m1/s1;
    ROBSGBGTWRRYSK-SNVBAGLBSA-N    		 C[C@@H](Oc1ccc(Oc2ccc(cc2F)C#N)cc1)C(O)=
    O; C[CH](Oc1ccc(Oc2ccc(cc2F)C#N)cc1)C(O)
    =O; C[C@H](C(=O)O)Oc1ccc(cc1)Oc2ccc(cc2F
    )C#N; N#Cc1ccc(c(c1)F)Oc2ccc(OC(C)C(O)=O
    )cc2; CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cc2F)C
    #N    		 (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid
    34596
    RCG
    CHEMBL438139
    DB15495
    ZINC000005664046    		 1 C29 H31 N O7 InChI=1S/C29H31NO7/c1-30(
    2)27(32)23-24(17-9-7-6-8-
    10-17)29(18-11-13-19(34-3
    )14-12-18)28(33,26(23)31)
    25-21(36-5)15-20(35-4)16-
    22(25)37-29/h6-16,23-24,2
    6,31,33H,1-5H3/t23-,24-,2
    6-,28+,29+/m1/s1;
    DAPAQENNNINUPW-IDAMAFBJSA-N    		 CN(C)C(=O)C1C(C2(C(C1O)(c3c(cc(cc3OC)OC)
    O2)O)c4ccc(cc4)OC)c5ccccc5; CN(C)C(=O)[C
    @@H]1[C@H]([C@]2([C@@]([C@@H]1O)(c3c(cc(
    cc3OC)OC)O2)O)c4ccc(cc4)OC)c5ccccc5; COc
    1ccc(cc1)[C]23Oc4cc(OC)cc(OC)c4[C]2(O)[C
    H](O)[CH]([CH]3c5ccccc5)C(=O)N(C)C; COc1
    ccc(cc1)[C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)
    [C@H](O)[C@@H]([C@H]3c5ccccc5)C(=O)N(C)C    		 (1R,2R,3S,3aR,8bS)-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-1,8b-bis(oxidanyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide;
    Rocaglamide;
    Rocaglamide A
    34597
    RCH
    CHEMBL4457566    		 1 C32 H31 N3 O5 S InChI=1S/C32H31N3O5S/c1-1
    8-14-20(30(37)34-31(2,3)4
    )16-21(33-18)10-8-19-9-12
    -24-26(15-19)40-29-27(24)
    28(36)23-13-11-22(35-41(7
    ,38)39)17-25(23)32(29,5)6
    /h9,11-17,35H,1-7H3,(H,34
    ,37);
    DCGOHGQJHJXBGW-UHFFFAOYSA-N    		 Cc1cc(cc(n1)C#Cc2ccc3c(oc4c3C(=O)c5ccc(N
    [S](C)(=O)=O)cc5C4(C)C)c2)C(=O)NC(C)(C)C
    ; Cc1cc(cc(n1)C#Cc2ccc3c(c2)oc4c3C(=O)c5
    ccc(cc5C4(C)C)NS(=O)(=O)C)C(=O)NC(C)(C)C    		 N-tert-butyl-2-[2-[6,6-dimethyl-8-(methylsulfonylamino)-11-oxidanylidene-naphtho[2,3-b][1]benzofuran-3-yl]ethynyl]-6-methyl-pyridine-4-carboxamide
    34598
    RCI
    ZINC000001555333    		 4 C3 H5 Cl O2 InChI=1S/C3H5ClO2/c1-2(4)
    3(5)6/h2H,1H3,(H,5,6)/t2-
    /m1/s1;
    GAWAYYRQGQZKCR-UWTATZPHSA-N    		 C[C@@H](Cl)C(O)=O; C[C@H](C(=O)O)Cl; C[C
    H](Cl)C(O)=O; CC(C(=O)O)Cl    		 (R)-2-Chloropropionic acid;
    (R)-2-Chloropropanoic acid
    34599
    RCJ
    ZINC000141946561    		 4 C11 H21 N O9 InChI=1S/C11H21NO9/c1-4(1
    4)12-8(5(15)2-6(16)11(20)
    21)10(19)9(18)7(17)3-13/h
    5-10,13,15-19H,2-3H2,1H3,
    (H,12,14)(H,20,21)/t5-,6-
    ,7+,8+,9+,10+/m0/s1;
    REORMAHRVILHOU-HQBQHRAMSA-N    		 CC(=O)NC(C(CC(C(=O)O)O)O)C(C(C(CO)O)O)O;
    CC(=O)N[CH]([CH](O)C[CH](O)C(O)=O)[CH](
    O)[CH](O)[CH](O)CO; CC(=O)N[C@H]([C@@H](
    O)C[C@H](O)C(O)=O)[C@@H](O)[C@H](O)[C@H]
    (O)CO; CC(=O)N[C@H]([C@H](C[C@@H](C(=O)O
    )O)O)[C@H]([C@@H]([C@@H](CO)O)O)O    		 (2~{S},4~{S},5~{R},6~{R},7~{S},8~{R})-5-acetamido-2,4,6,7,8,9-hexakis(oxidanyl)nonanoic acid
    34600
    RCK    		 2 C25 H27 F N6 O S InChI=1S/C25H27FN6OS/c26-
    22-9-5-4-8-20(22)16-27-23
    -21-17-28-32(11-10-19-6-2
    -1-3-7-19)24(21)30-25(29-
    23)34-18-31-12-14-33-15-1
    3-31/h1-9,17H,10-16,18H2,
    (H,27,29,30);
    VXDFUYOZJBQCMJ-UHFFFAOYSA-N    		 Fc1ccccc1CNc2nc(SCN3CCOCC3)nc4n(CCc5cccc
    c5)ncc24; c1ccc(cc1)CCn2c3c(cn2)c(nc(n3)
    SCN4CCOCC4)NCc5ccccc5F    		 ~{N}-[(2-fluorophenyl)methyl]-6-(morpholin-4-ylmethylsulfanyl)-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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