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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.
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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    39801
    RL9    		 0 C17 H13 F N2 O3 InChI=1S/C17H13FN2O3/c18-
    14-3-1-12(17(22)23)8-13(1
    4)9-20-16(21)11-2-4-15-10
    (7-11)5-6-19-15/h1-8,19H,
    9H2,(H,20,21)(H,22,23);
    JKFYNJOLPXQHQS-UHFFFAOYSA-N    		 OC(=O)c1ccc(F)c(CNC(=O)c2ccc3[nH]ccc3c2)
    c1; O=C(O)c1cc(CNC(=O)c2cc3cc[NH]c3cc2)c
    (F)cc1; c1cc2c(cc[nH]2)cc1C(=O)NCc3cc(cc
    c3F)C(=O)O    		 4-fluoro-3-{[(1H-indole-5-carbonyl)amino]methyl}benzoic acid
    39802
    RLA
    CHEMBL4642145    		 4 C17 H18 F3 N O2 InChI=1S/C17H18F3NO2/c1-4
    -23-16(22)15-10(2)14(11(3
    )21-15)9-12-5-7-13(8-6-12
    )17(18,19)20/h5-8,21H,4,9
    H2,1-3H3;
    PWRCYLHLZGCFQH-UHFFFAOYSA-N    		 CCOC(=O)c1[nH]c(C)c(Cc2ccc(cc2)C(F)(F)F)
    c1C; c1(ccc(cc1)Cc2c(nc(C(OCC)=O)c2C)C)C
    (F)(F)F; CCOC(=O)c1c(c(c([nH]1)C)Cc2ccc(
    cc2)C(F)(F)F)C    		 ethyl 3,5-dimethyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxylate
    39803
    RLB    		 0 C38 H26 N8 Ru InChI=1S/C18H10N4.2C10H8N
    2.Ru/c1-2-8-14-13(7-1)21-
    17-11-5-3-9-19-15(11)16-1
    2(18(17)22-14)6-4-10-20-1
    6;2*1-3-7-11-9(5-1)10-6-2
    -4-8-12-10;/h1-10H;2*1-8H
    ;;
    NGWQAIWPRVFOPE-UHFFFAOYSA-N    		 n1c3c9c8c4c(c3nc2c1cccc2)cccn4[Ru]7%12(n
    5ccccc5c6ccccn67)(n8ccc9)n%10ccccc%10c%1
    1ccccn%11%12; c1ccc2c(c1)nc3c(n2)C4=CC=C
    [N]5=C4C6=[N]([Ru]578([N]9=C(C=CC=C9)C1=
    CC=CC=[N]71)[N]1=CC=CC=C1C1=CC=CC=[N]81)
    C=CC=C36; [Ru]|1|2|3(|n4ccccc4c5ccccn|15
    )(|n6ccccc6c7ccccn|27)|n8cccc9c8c%10n|3c
    ccc%10c%11nc%12ccccc%12nc9%11    		 Lambda-[Ru(bpy)2dppz]2+
    39804
    RLC
    CHEMBL5573271    		 6 C24 H28 F N7 O InChI=1S/C24H28FN7O/c1-4-
    17(13-33)29-24-30-22(21-2
    3(31-24)32(14-28-21)15(2)
    3)27-12-16-8-9-18(19(25)1
    1-16)20-7-5-6-10-26-20/h5
    -11,14-15,17,33H,4,12-13H
    2,1-3H3,(H2,27,29,30,31)/
    t17-/m1/s1;
    DZJLJYVQLLFULK-QGZVFWFLSA-N    		 CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(
    c(c3)F)c4ccccn4; CC[C@H](CO)Nc1nc(c2c(n1
    )n(cn2)C(C)C)NCc3ccc(c(c3)F)c4ccccn4; CC
    [C@H](CO)Nc1nc(NCc2ccc(c(F)c2)c3ccccn3)c
    4ncn(C(C)C)c4n1; CC[CH](CO)Nc1nc(NCc2ccc
    (c(F)c2)c3ccccn3)c4ncn(C(C)C)c4n1    		 (2~{R})-2-[[6-[(3-fluoranyl-4-pyridin-2-yl-phenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
    39805
    RLD
    CHEMBL5220884    		 2 C24 H22 N4 O2 InChI=1S/C24H22N4O2/c1-27
    -12-9-16-13-17(5-7-19(16)
    24(27)30)22-15-25-20-8-6-
    18(14-21(20)26-22)23(29)2
    8-10-3-2-4-11-28/h5-9,12-
    15H,2-4,10-11H2,1H3;
    URHPFANOQLIROT-UHFFFAOYSA-N    		 C5CCN(C(c4ccc3c(nc(c2ccc1C(=O)N(C=Cc1c2)
    C)cn3)c4)=O)CC5; CN1C=Cc2cc(ccc2C1=O)c3c
    nc4ccc(cc4n3)C(=O)N5CCCCC5    		 2-methyl-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-1(2H)-one
    39806
    RLG
    CHEMBL4778271
    ZINC000071773439    		 1 C11 H13 N O InChI=1S/C11H13NO/c1-12-8
    -10(7-11(12)13)9-5-3-2-4-
    6-9/h2-6,10H,7-8H2,1H3/t1
    0-/m0/s1;
    NJSMSOSBMMZSSB-JTQLQIEISA-N    		 CN1C[CH](CC1=O)c2ccccc2; CN1C[C@H](CC1=O
    )c2ccccc2; CN1CC(CC1=O)c2ccccc2    		 (4R)-1-methyl-4-phenylpyrrolidin-2-one
    39807
    RLH    		 1 C23 H24 Cl N3 O2 InChI=1S/C23H24ClN3O2/c24
    -19-5-3-4-17(12-19)13-23(
    28)26-22-16-25-15-18-14-2
    0(6-7-21(18)22)29-11-10-2
    7-8-1-2-9-27/h3-7,12,14-1
    6H,1-2,8-11,13H2,(H,26,28
    );
    MIPAPSMIEZDAGL-UHFFFAOYSA-N    		 Clc1cccc(CC(=O)Nc2cncc3cc(OCCN4CCCC4)ccc
    23)c1; c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc
    (c3)OCCN4CCCC4; Clc1cccc(c1)CC(=O)Nc1cnc
    c2cc(OCCN3CCCC3)ccc21    		 2-(3-chlorophenyl)-N-{7-[2-(pyrrolidin-1-yl)ethoxy]isoquinolin-4-yl}acetamide
    39808
    RLI
    CHEMBL1360596
    ZINC000002878858    		 2 C17 H16 N4 O3 S2 InChI=1S/C17H16N4O3S2/c1-
    3-13(22)21-17-18-9(2)14(2
    6-17)12-8-25-16(20-12)19-
    11-6-4-10(5-7-11)15(23)24
    /h4-8H,3H2,1-2H3,(H,19,20
    )(H,23,24)(H,18,21,22);
    JOAXMWDTALNZFE-UHFFFAOYSA-N    		 CCC(=O)Nc1sc(c(C)n1)c2csc(Nc3ccc(cc3)C(O
    )=O)n2; CCC(=O)Nc1nc(c(s1)c2csc(n2)Nc3cc
    c(cc3)C(=O)O)C; O=C(O)c3ccc(Nc1nc(cs1)c2
    sc(nc2C)NC(=O)CC)cc3    		 4-{[4'-methyl-2'-(propanoylamino)-4,5'-bi-1,3-thiazol-2-yl]amino}benzoic acid
    39809
    RLJ
    CHEMBL1738889
    DB12078
    ZINC000035793636    		 1 C19 H14 F3 N3 O3 InChI=1S/C19H14F3N3O3/c1-
    18(27,11-28-15-6-2-12(9-2
    3)3-7-15)17(26)25-14-5-4-
    13(10-24)16(8-14)19(20,21
    )22/h2-8,27H,11H2,1H3,(H,
    25,26)/t18-/m0/s1;
    JNGVJMBLXIUVRD-SFHVURJKSA-N    		 C[C](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)
    c(c2)C(F)(F)F; C[C@](COc1ccc(cc1)C#N)(C(
    =O)Nc2ccc(c(c2)C(F)(F)F)C#N)O; C[C@](O)(
    COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(c2)C(F
    )(F)F; FC(F)(F)c1cc(ccc1C#N)NC(=O)C(O)(C
    Oc2ccc(C#N)cc2)C; CC(COc1ccc(cc1)C#N)(C(
    =O)Nc2ccc(c(c2)C(F)(F)F)C#N)O    		 (2S)-3-(4-cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
    39810
    RLK
    CHEMBL5850199    		 2 C19 H27 Br N6 O4 S InChI=1S/C19H27BrN6O4S/c1
    -24(2)6-3-11-31(28,29)26-
    9-7-25(8-10-26)14-4-5-15(
    20)16(12-14)22-18(27)17-1
    3-30-19(21)23-17/h4-5,12-
    13H,3,6-11H2,1-2H3,(H2,21
    ,23)(H,22,27);
    GTJMWLKWMPRNKA-UHFFFAOYSA-N    		 CN(C)CCCS(=O)(=O)N1CCN(CC1)c2ccc(c(c2)NC
    (=O)c3coc(n3)N)Br; CN(C)CCC[S](=O)(=O)N1
    CCN(CC1)c2ccc(Br)c(NC(=O)c3coc(N)n3)c2    		 2-azanyl-~{N}-[2-bromanyl-5-[4-[3-(dimethylamino)propylsulfonyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
    39811
    RLL
    CHEMBL1738890
    ZINC000066167073    		 1 C23 H16 F3 N3 O3 InChI=1S/C23H16F3N3O3/c1-
    22(31,13-32-20-9-7-14(11-
    27)17-4-2-3-5-18(17)20)21
    (30)29-16-8-6-15(12-28)19
    (10-16)23(24,25)26/h2-10,
    31H,13H2,1H3,(H,29,30)/t2
    2-/m0/s1;
    BCJNRNBOQWJRIM-QFIPXVFZSA-N    		 C[C](O)(COc1ccc(C#N)c2ccccc12)C(=O)Nc3cc
    c(C#N)c(c3)C(F)(F)F; C[C@](O)(COc1ccc(C#
    N)c2ccccc12)C(=O)Nc3ccc(C#N)c(c3)C(F)(F)
    F; CC(COc1ccc(c2c1cccc2)C#N)(C(=O)Nc3ccc
    (c(c3)C(F)(F)F)C#N)O; C[C@](COc1ccc(c2c1
    cccc2)C#N)(C(=O)Nc3ccc(c(c3)C(F)(F)F)C#N
    )O; FC(F)(F)c1cc(ccc1C#N)NC(=O)C(O)(C)CO
    c3ccc(C#N)c2ccccc23    		 (2S)-3-[(4-cyanonaphthalen-1-yl)oxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
    39812
    RLM
    ZINC000002527896    		 3 C12 H9 Cl2 N O2 InChI=1S/C12H9Cl2NO2/c13-
    10-5-8(6-11(14)12(10)17)1
    5-7-1-3-9(16)4-2-7/h1-6,1
    5-17H;
    IFTGQCOAUCEONK-UHFFFAOYSA-N    		 Oc1ccc(Nc2cc(Cl)c(O)c(Cl)c2)cc1; c1cc(cc
    c1Nc2cc(c(c(c2)Cl)O)Cl)O; Clc1cc(cc(Cl)c
    1O)Nc2ccc(O)cc2    		 2,6-bis(chloranyl)-4-[(4-hydroxyphenyl)amino]phenol
    39813
    RLN    		 1 C17 H14 N2 O3 S InChI=1S/C17H14N2O3S/c20-
    15(21)9-11-1-3-12(4-2-11)
    10-19-17(22)13-5-7-18-14-
    6-8-23-16(13)14/h1-8H,9-1
    0H2,(H,19,22)(H,20,21);
    CLXWTDODTCGGCR-UHFFFAOYSA-N    		 O=C(O)Cc1ccc(cc1)CNC(=O)c1ccnc2ccsc12; c
    1cc(ccc1CC(=O)O)CNC(=O)c2ccnc3c2scc3; OC
    (=O)Cc1ccc(CNC(=O)c2ccnc3ccsc23)cc1    		 (4-{[(thieno[3,2-b]pyridine-7-carbonyl)amino]methyl}phenyl)acetic acid
    39814
    RLO    		 4 C18 H21 N O5 InChI=1S/C18H21NO5/c20-10
    -15-17(22)18(23)16(21)14(
    24-15)5-1-3-11-6-7-13-12(
    9-11)4-2-8-19-13/h1-4,6-9
    ,14-18,20-23H,5,10H2/b3-1
    +/t14-,15-,16-,17-,18-/m1
    /s1;
    SJKMSFJIONHVCI-GBPXCZALSA-N    		 c1cc2cc(ccc2nc1)C=CCC3C(C(C(C(O3)CO)O)O)
    O; OC[CH]1O[CH](CC=Cc2ccc3ncccc3c2)[CH](
    O)[CH](O)[CH]1O; c1cc2cc(ccc2nc1)/C=C/C[
    C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O
    )O; OC[C@H]1O[C@H](C/C=C/c2ccc3ncccc3c2)
    [C@@H](O)[C@@H](O)[C@@H]1O    		 (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-quinolin-6-ylprop-2-enyl]oxane-3,4,5-triol;
    (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-((E)-3-(quinolin-6-yl)allyl)tetrahydro-2H-pyran-3,4,5-triol
    39815
    RLP
    DB04262
    ZINC000103555562    		 10 C14 H18 N4 O9 InChI=1S/C14H18N4O9/c19-4
    -7(21)10(24)6(20)3-18-11-
    9(12(25)17-14(27)16-11)15
    -5(13(18)26)1-2-8(22)23/h
    6-7,10,19-21,24,26H,1-4H2
    ,(H,22,23)(H,17,25,27)/t6
    -,7+,10-/m0/s1;
    ZUXCIPRCLKZSHS-PJKMHFRUSA-N    		 C(CC(=O)O)C1=C(N(C2=NC(=O)NC(=O)C2=N1)CC
    (C(C(CO)O)O)O)O; O=C(O)CCC=2N=C1C(=NC(=O
    )NC1=O)N(C=2O)CC(O)C(O)C(O)CO; C(CC(=O)O
    )C1=C(N(C2=NC(=O)NC(=O)C2=N1)C[C@@H]([C@
    @H]([C@@H](CO)O)O)O)O; OC[CH](O)[CH](O)[
    CH](O)CN1C(=C(CCC(O)=O)N=C2C(=O)NC(=O)N=
    C12)O; OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C
    (=C(CCC(O)=O)N=C2C(=O)NC(=O)N=C12)O    		 3-(7-HYDROXY-8-RIBITYLLUMAZINE-6-YL) PROPIONIC ACID
    39816
    RLR    		 1 C23 H21 Cl N4 O2 InChI=1S/C23H21ClN4O2/c24
    -16-6-5-15-12-28(21-7-8-2
    6-23(21)30)13-19(18(15)9-
    16)22(29)27-20-11-25-10-1
    4-3-1-2-4-17(14)20/h1-6,9
    -11,19,21H,7-8,12-13H2,(H
    ,26,30)(H,27,29)/t19-,21-
    /m1/s1;
    TUGUABFGTODCQJ-TZIWHRDSSA-N    		 O=C1NCCC1N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cnc
    c2ccccc21; Clc1ccc2CN(C[CH](C(=O)Nc3cncc
    4ccccc34)c2c1)[CH]5CCNC5=O; c1ccc2c(c1)c
    ncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)[C@@H
    ]5CCNC5=O; c1ccc2c(c1)cncc2NC(=O)C3CN(Cc
    4c3cc(cc4)Cl)C5CCNC5=O; Clc1ccc2CN(C[C@@
    H](C(=O)Nc3cncc4ccccc34)c2c1)[C@@H]5CCNC
    5=O    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(3R)-2-oxopyrrolidin-3-yl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    39817
    RLS    		 1 C16 H22 N2 O3 S InChI=1S/C16H22N2O3S/c1-1
    7-12-14(11-16(17)19)13-5-
    7-15(8-6-13)22(20,21)18-9
    -3-2-4-10-18/h5-8,14H,2-4
    ,9-12H2,1H3/t14-/m0/s1;
    FJZVEOQSYSYUQK-AWEZNQCLSA-N    		 CN1C[C@H](CC1=O)c2ccc(cc2)[S](=O)(=O)N3C
    CCCC3; CN1C[C@H](CC1=O)c2ccc(cc2)S(=O)(=
    O)N3CCCCC3; CN1C(CC(C1)c2ccc(cc2)S(N3CCC
    CC3)(=O)=O)=O; CN1C[CH](CC1=O)c2ccc(cc2)
    [S](=O)(=O)N3CCCCC3; CN1CC(CC1=O)c2ccc(c
    c2)S(=O)(=O)N3CCCCC3    		 (4R)-1-methyl-4-{4-[(piperidin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one
    39818
    RLT
    CHEMBL254316
    DB06817
    ZINC000013831130    		 11 C20 H21 F N6 O5 InChI=1S/C20H21FN6O5/c1-1
    0-25-26-17(32-10)16(30)24
    -20(2,3)19-23-13(14(28)18
    (31)27(19)4)15(29)22-9-11
    -5-7-12(21)8-6-11/h5-8,28
    H,9H2,1-4H3,(H,22,29)(H,2
    4,30);
    CZFFBEXEKNGXKS-UHFFFAOYSA-N    		 CN1C(=O)C(=C(N=C1C(C)(C)NC(=O)c2oc(C)nn2
    )C(=O)NCc3ccc(F)cc3)O; Cc1nnc(o1)C(=O)NC
    (C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCc3ccc(c
    c3)F    		 N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-oxo-1,6-di hydropyrimidine-4-carboxamide;
    RALTEGRAVIR, MK0518
    39819
    RLU
    CHEMBL5441814    		 2 C16 H13 Br N4 O3 InChI=1S/C16H13BrN4O3/c17
    -10-3-1-9(2-4-10)12(7-13(
    22)23)21-16(24)14-11-5-6-
    18-15(11)20-8-19-14/h1-6,
    8,12H,7H2,(H,21,24)(H,22,
    23)(H,18,19,20)/t12-/m1/s
    1;
    FSOPVDVKYHLXNE-GFCCVEGCSA-N    		 c1cc(ccc1C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn
    2)Br; OC(=O)C[C@@H](NC(=O)c1ncnc2[nH]ccc
    12)c3ccc(Br)cc3; c1cc(ccc1[C@@H](CC(=O)O
    )NC(=O)c2c3cc[nH]c3ncn2)Br; OC(=O)C[CH](
    NC(=O)c1ncnc2[nH]ccc12)c3ccc(Br)cc3; Brc
    1ccc(cc1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc1
    2    		 (3R)-3-(4-bromophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
    39820
    RLV    		 2 C14 H20 N2 O3 S InChI=1S/C14H20N2O3S/c1-3
    -8-15-20(18,19)13-6-4-11(
    5-7-13)12-9-14(17)16(2)10
    -12/h4-7,12,15H,3,8-10H2,
    1-2H3/t12-/m0/s1;
    UOJMSGYUFCDFLH-LBPRGKRZSA-N    		 CCCNS(=O)(=O)c1ccc(cc1)[C@H]2CC(=O)N(C2)
    C; CCCN[S](=O)(=O)c1ccc(cc1)[C@@H]2CN(C)
    C(=O)C2; CN2C(CC(c1ccc(S(NCCC)(=O)=O)cc1
    )C2)=O; CCCNS(=O)(=O)c1ccc(cc1)C2CC(=O)N
    (C2)C; CCCN[S](=O)(=O)c1ccc(cc1)[CH]2CN(
    C)C(=O)C2    		 4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-N-propylbenzene-1-sulfonamide
    39821
    RLW
    CHEMBL2171659
    ZINC000095553078    		 4 C17 H22 N2 O3 InChI=1S/C17H22N2O3/c1-17
    (2)15(18-19-16(17)20)11-8
    -9-13(21-3)14(10-11)22-12
    -6-4-5-7-12/h8-10,12H,4-7
    H2,1-3H3,(H,19,20);
    OEXHNVPDHFPXCA-UHFFFAOYSA-N    		 COc1ccc(cc1OC2CCCC2)C3=NNC(=O)C3(C)C; CC
    1(C(=NNC1=O)c2ccc(c(c2)OC3CCCC3)OC)C    		 3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-1~{H}-pyrazol-5-one
    39822
    RLY
    CHEMBL4777253    		 1 C23 H30 N2 O5 S InChI=1S/C23H30N2O5S/c1-6
    -25(7-2)31(27,28)18-9-10-
    19(17-13-23(26)24(3)15-17
    )20(14-18)16-8-11-21(29-4
    )22(12-16)30-5/h8-12,14,1
    7H,6-7,13,15H2,1-5H3/t17-
    /m1/s1;
    CZOWHOAXNNGART-QGZVFWFLSA-N    		 CCN(CC)S(=O)(=O)c1ccc(c(c1)c2ccc(c(c2)OC
    )OC)C3CC(=O)N(C3)C; CCN(CC)S(=O)(=O)c1cc
    c(c(c1)c2ccc(c(c2)OC)OC)[C@@H]3CC(=O)N(C
    3)C; c3(ccc(C1CN(C)C(C1)=O)c(c2cc(c(cc2)
    OC)OC)c3)S(N(CC)CC)(=O)=O; CCN(CC)[S](=O
    )(=O)c1ccc([CH]2CN(C)C(=O)C2)c(c1)c3ccc(
    OC)c(OC)c3; CCN(CC)[S](=O)(=O)c1ccc([C@H
    ]2CN(C)C(=O)C2)c(c1)c3ccc(OC)c(OC)c3    		 N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide
    39823
    RLZ    		 24 C58 H72 N8 O12 InChI=1S/C58H72N8O12/c1-3
    5-14-13-15-37(3)78-54(70)
    33-47(38-19-21-41(67)22-2
    0-38)63-57(72)49(29-39-34
    -60-44-17-10-9-16-43(39)4
    4)66(4)58(73)46(62-56(71)
    36(2)28-35)18-11-12-27-59
    -52(68)25-26-53(69)61-48-
    32-42(74-5)23-24-45(48)65
    -64-40-30-50(75-6)55(77-8
    )51(31-40)76-7/h9-10,14,1
    6-17,19-24,30-32,34,36-37
    ,46-47,49,60,67H,11-13,15
    ,18,25-29,33H2,1-8H3,(H,5
    9,68)(H,61,69)(H,62,71)(H
    ,63,72)/b35-14+,65-64-/t3
    6-,37-,46-,47+,49+/m0/s1;
    NHSDRYIAMSCFAB-MHSPIPMPSA-N    		 COc1ccc(N=Nc2cc(OC)c(OC)c(OC)c2)c(NC(=O)
    CCC(=O)NCCCC[CH]3NC(=O)[CH](C)CC(=CCC[CH
    ](C)OC(=O)C[CH](NC(=O)[CH](Cc4c[nH]c5ccc
    cc45)N(C)C3=O)c6ccc(O)cc6)C)c1; COc1ccc(
    N=Nc2cc(OC)c(OC)c(OC)c2)c(NC(=O)CCC(=O)N
    CCCC[C@@H]3NC(=O)[C@@H](C)CC(=C/CC[C@H](
    C)OC(=O)C[C@@H](NC(=O)[C@@H](Cc4c[nH]c5c
    cccc45)N(C)C3=O)c6ccc(O)cc6)/C)c1; CC1CC
    C=C(CC(C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O1
    )c2ccc(cc2)O)Cc3c[nH]c4c3cccc4)C)CCCCNC(
    =O)CCC(=O)Nc5cc(ccc5N=Nc6cc(c(c(c6)OC)OC
    )OC)OC)C)C; C[C@H]1CC/C=C(/C[C@@H](C(=O)
    N[C@H](C(=O)N([C@@H](C(=O)N[C@H](CC(=O)O
    1)c2ccc(cc2)O)Cc3c[nH]c4c3cccc4)C)CCCCNC
    (=O)CCC(=O)Nc5cc(ccc5/N=N\c6cc(c(c(c6)OC
    )OC)OC)OC)C)\C    		 ~{N}-[4-[(4~{R},7~{R},10~{S},13~{S},15~{E},19~{S})-4-(4-hydroxyphenyl)-7-(1~{H}-indol-3-ylmethyl)-8,13,15,19-tetramethyl-2,6,9,12-tetrakis(oxidanylidene)-1-oxa-5,8,11-triazacyclononadec-15-en-10-yl]butyl]-~{N}'-[5-methoxy-2-[(~{Z})-(3,4,5-trimethoxyphenyl)diazenyl]phenyl]butanediamide;
    cis-optoJASP-8;
    trans-optoJASP-8
    39824
    RM0    		 2 C15 H23 N3 O3 InChI=1S/C15H23N3O3/c19-1
    5-6-5-13(17-14(15)12-16-2
    0)4-2-1-3-7-18-8-10-21-11
    -9-18/h5-6,12,19-20H,1-4,
    7-11H2/b16-12+;
    DHXJJCCCAIXLRS-FOWTUZBSSA-N    		 c1cc(c(nc1CCCCCN2CCOCC2)C=NO)O; O\N=C\c1
    nc(CCCCCN2CCOCC2)ccc1O; c1cc(c(nc1CCCCCN
    2CCOCC2)/C=N/O)O; ON=Cc1nc(CCCCCN2CCOCC2
    )ccc1O    		 2-[(~{E})-hydroxyiminomethyl]-6-(5-morpholin-4-ylpentyl)pyridin-3-ol
    39825
    RM1
    CHEMBL1235698
    ZINC000012505624    		 4 C10 H13 N InChI=1S/C10H13N/c1-11-10
    -7-6-8-4-2-3-5-9(8)10/h2-
    5,10-11H,6-7H2,1H3/t10-/m
    1/s1;
    AIXUYZODYPPNAV-SNVBAGLBSA-N    		 c1cccc2c1CCC2NC; CNC1CCc2c1cccc2; CN[C@@
    H]1CCc2ccccc12; CN[C@@H]1CCc2c1cccc2; CN
    [CH]1CCc2ccccc12    		 N-METHYL-1(R)-AMINOINDAN
    39826
    RM2
    DB08480
    ZINC000038425445    		 2 C12 H13 N O InChI=1S/C12H13NO/c1-2-8-
    13-11-7-6-10-9(11)4-3-5-1
    2(10)14/h2-5,8,11,14H,1,6
    -7H2/b13-8+/t11-/m1/s1;
    OFWOPQIDDNCCLL-KAQJVSAMSA-N    		 Oc1cccc2[CH](CCc12)N=CC=C; C=CC=NC1CCc2c
    1cccc2O; C=C\C=N\[C@@H]1CCc2c1cccc2O; Oc
    1cccc2[C@@H](CCc12)N=CC=C; Oc1cccc2c1CCC
    2/N=C/C=C    		 4-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN
    39827
    RM3    		 1 C19 H18 Cl N3 O InChI=1S/C19H18ClN3O/c1-2
    3(2)16-6-7-17-14(10-16)11
    -21-12-18(17)22-19(24)9-1
    3-4-3-5-15(20)8-13/h3-8,1
    0-12H,9H2,1-2H3,(H,22,24);
    VLCYSYPHYNBYLW-UHFFFAOYSA-N    		 CN(C)c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl
    ; Clc1cccc(c1)CC(=O)Nc1cncc2cc(ccc21)N(C
    )C; CN(C)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cnc
    c2c1    		 2-(3-chlorophenyl)-N-[7-(dimethylamino)isoquinolin-4-yl]acetamide
    39828
    RM4
    ZINC000003861281    		 23 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-YJRYQGEOSA-N    		 C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O)O
    )O; C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@
    H]1O; OC1C(O)C(OC(O)C1O)C; CC1C(C(C(C(O1
    )O)O)O)O; C[CH]1O[CH](O)[CH](O)[CH](O)[C
    H]1O    		 beta-L-rhamnopyranose;
    beta-L-rhamnose;
    6-deoxy-beta-L-mannopyranose;
    L-rhamnose;
    rhamnose
    39829
    RM5
    CHEMBL5397828    		 1 C20 H27 Cl N2 O5 S InChI=1S/C20H27ClN2O5S/c1
    -11(2)15-8-14(21)9-16(12(
    3)4)18(15)22-19(24)23-29(
    26,27)17-7-13(10-28-17)20
    (5,6)25/h7-12,25H,1-6H3,(
    H2,22,23,24);
    RTJGVFANTDWUEG-UHFFFAOYSA-N    		 CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)N[S](=O)(=
    O)c2occ(c2)C(C)(C)O; CC(C)c1cc(cc(c1NC(=
    O)NS(=O)(=O)c2cc(co2)C(C)(C)O)C(C)C)Cl    		 1-[4-chloranyl-2,6-di(propan-2-yl)phenyl]-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea
    39830
    RM6    		 1 C15 H16 N2 O3 S InChI=1S/C15H16N2O3S/c18-
    14(19)5-9-3-10(4-9)7-17-1
    5(20)12-6-11-1-2-21-13(11
    )8-16-12/h1-2,6,8-10H,3-5
    ,7H2,(H,17,20)(H,18,19)/t
    9-,10-;
    BFCQGZXJYIJBQN-MGCOHNPYSA-N    		 c1csc2c1cc(nc2)C(=O)NCC3CC(C3)CC(=O)O; O
    C(=O)C[CH]1C[CH](CNC(=O)c2cc3ccsc3cn2)C1
    ; OC(=O)C[C@@H]1C[C@@H](CNC(=O)c2cc3ccsc
    3cn2)C1; O=C(O)CC1CC(C1)CNC(=O)c1cc2ccsc
    2cn1    		 [(1r,3r)-3-{[(thieno[2,3-c]pyridine-5-carbonyl)amino]methyl}cyclobutyl]acetic acid
    39831
    RM7    		 1 C20 H29 N5 O S2 InChI=1S/C20H29N5OS2/c21-
    18-17-14-7-3-1-4-8-15(14)
    28-19(17)24-20(23-18)27-1
    3-16(26)22-9-12-25-10-5-2
    -6-11-25/h1-13H2,(H,22,26
    )(H2,21,23,24);
    ZJUBDERDNUODTD-UHFFFAOYSA-N    		 C1CCc2c(sc3c2c(nc(n3)SCC(=O)NCCN4CCCCC4)
    N)CC1; C(CNC(CSc1nc(N)c2c(n1)sc3c2CCCCC3
    )=O)N4CCCCC4; Nc1nc(SCC(=O)NCCN2CCCCC2)n
    c3sc4CCCCCc4c13    		 2-[(4-amino-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide
    39832
    RM8
    CHEMBL1215474
    ZINC000002490706    		 2 C19 H22 N4 InChI=1S/C19H22N4/c1-15-1
    7(16-6-2-3-7-18(16)21-15)
    14-22-10-12-23(13-11-22)1
    9-8-4-5-9-20-19/h2-9,21H,
    10-14H2,1H3;
    ZAXKSLQZANTESC-UHFFFAOYSA-N    		 Cc1[nH]c2ccccc2c1CN3CCN(CC3)c4ccccn4; Cc
    1c(c2ccccc2[nH]1)CN3CCN(CC3)c4ccccn4; n1
    ccccc1N4CCN(Cc2c(nc3ccccc23)C)CC4    		 2-methyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H-indole
    39833
    RM9
    CHEMBL4633785
    DB21512    		 6 C10 H8 B F O4 InChI=1S/C10H8BFO4/c12-7-
    2-1-4-5-3-6(5)11(15)16-9(
    4)8(7)10(13)14/h1-2,5-6,1
    5H,3H2,(H,13,14)/t5-,6-/m
    1/s1;
    KOHUFVUIYUCFNG-PHDIDXHHSA-N    		 B1([C@@H]2C[C@@H]2c3ccc(c(c3O1)C(=O)O)F)
    O; B1(Oc3c(C(O)=O)c(ccc3C2C1C2)F)O; B1(C
    2CC2c3ccc(c(c3O1)C(=O)O)F)O; OB1Oc2c(ccc
    (F)c2C(O)=O)[CH]3C[CH]13; OB1Oc2c(ccc(F)
    c2C(O)=O)[C@H]3C[C@@H]13    		 (1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
    39834
    RMA
    CHEMBL436947
    DB02211
    ZINC000053275068    		 2 C13 H15 N InChI=1S/C13H15N/c1-3-10-
    14(2)13-9-8-11-6-4-5-7-12
    (11)13/h1,4-7,13H,8-10H2,
    2H3/t13-/m1/s1;
    CSVGVHNFFZWQJU-CYBMUJFWSA-N    		 CN(CC#C)C1CCc2c1cccc2; CN(CC#C)[C@@H]1CC
    c2c1cccc2; CN(CC#C)[CH]1CCc2ccccc12; CN(
    CC#C)[C@@H]1CCc2ccccc12; C#CCN(C)C2c1ccc
    cc1CC2    		 N-[(1S)-2,3-DIHYDRO-1H-INDEN-1-YL]-N-METHYL-N-PROP-2-YNYLAMINE;
    N-METHYL-N-PROPARGYL-1(R)-AMINOINDAN
    39835
    RMB
    DB02819
    ZINC000005892588    		 1 C13 H17 N2 O7 P InChI=1S/C13H17N2O7P/c1-7
    -2-3-9-8(4-7)14-6-15(9)13
    -12(17)11(16)10(22-13)5-2
    1-23(18,19)20/h2-4,6,10-1
    3,16-17H,5H2,1H3,(H2,18,1
    9,20)/t10-,11-,12-,13+/m1
    /s1;
    HGUDFQQPANTQEU-LPWJVIDDSA-N    		 Cc1ccc2n(cnc2c1)[C@H]3O[C@H](CO[P](O)(O)
    =O)[C@@H](O)[C@H]3O; O=P(O)(O)OCC3OC(n2c
    nc1cc(ccc12)C)C(O)C3O; Cc1ccc2n(cnc2c1)[
    CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O; C
    c1ccc2c(c1)ncn2[C@@H]3[C@@H]([C@@H]([C@H
    ](O3)COP(=O)(O)O)O)O; Cc1ccc2c(c1)ncn2C3
    C(C(C(O3)COP(=O)(O)O)O)O    		 N1-(5'-PHOSPHO-ALPHA-RIBOSYL)-5-METHYLBENZIMIDAZOLE;
    MONO-[3,4-DIHYDROXY-5-(5-METHYL-BENZOIMIDAZOL-1-YL)-TETRAHYDOR-FURAN-2-YLMETHYL] ESTER
    39836
    RMC
    CHEMBL1235702
    DB04776
    ZINC000012504508    		 1 C20 H28 N6 O InChI=1S/C20H28N6O/c1-5-1
    6(12-27)22-20-23-18(25(4)
    11-15-9-7-6-8-10-15)17-19
    (24-20)26(13-21-17)14(2)3
    /h6-10,13-14,16,27H,5,11-
    12H2,1-4H3,(H,22,23,24)/t
    16-/m1/s1;
    YPYWONAECUVKHY-MRXNPFEDSA-N    		 CC[C@H](CO)Nc1nc(N(C)Cc2ccccc2)c3ncn(C(C
    )C)c3n1; CCC(CO)Nc1nc2c(c(n1)N(C)Cc3cccc
    c3)ncn2C(C)C; CC[CH](CO)Nc1nc(N(C)Cc2ccc
    cc2)c3ncn(C(C)C)c3n1; n2c1c(ncn1C(C)C)c(
    nc2NC(CC)CO)N(Cc3ccccc3)C; CC[C@H](CO)Nc
    1nc2c(c(n1)[N@@](C)Cc3ccccc3)ncn2C(C)C    		 (2R)-2-({6-[BENZYL(METHYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)BUTAN-1-OL;
    N6-METHYL-(R)-ROSCOVITINE;
    R-2-[6-(BENZYL-METHYL-AMINO)-9-ISOPROPYL-9H-PURIN-2-YLAMINO]-BUTAN-1-OL
    39837
    RMD    		 2 C19 H24 N O2 Rh InChI=1S/C11H12NO2.C8H12.
    Rh/c13-10-5-6-11(14)12(10
    )8-7-9-3-1-2-4-9;1-2-4-6-
    8-7-5-3-1;/h1-4H,5-8H2;1-
    2,7-8H,3-6H2;;
    SZAWNSHHLUVDRC-UHFFFAOYSA-N    		 [Rh]|1|2|3|4|5|6|7(|C8C|1C|2C|3(C|48)CCN
    9C(=O)CCC9=O)|C%10C|5CCC|6C|7CC%10; C1CC
    2C3[Rh]245678(C1C4CC3)C9C5C6C7(C89)CCN1C
    (=O)CCC1=O; O=C1N(C(=O)CC1)CCC2%10C7C8C9
    C2[Rh]789%10456C3CCC6C5CCC34    		 [(1,2,5,6-eta)-cyclooctane-1,2,5,6-tetrayl]{(1,2,3,4,5-eta)-1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]cyclopentadienyl}rhodium
    39838
    RME    		 5 C17 H22 N6 O3 InChI=1S/C17H22N6O3/c1-13
    -4-5-18-16(12-13)20-15-3-
    2-14(23(24)25)17(21-15)19
    -6-7-22-8-10-26-11-9-22/h
    2-5,12H,6-11H2,1H3,(H2,18
    ,19,20,21);
    OAEWOLLUOVFYIT-UHFFFAOYSA-N    		 Cc1ccnc(c1)Nc2ccc(c(n2)NCCN3CCOCC3)[N+](
    =O)[O-]; Cc1ccnc(Nc2ccc(c(NCCN3CCOCC3)n2
    )[N+]([O-])=O)c1    		 N6-(4-methylpyridin-2-yl)-N2-(2-morpholinoethyl)-3-nitropyridine-2,6-diamine;
    ~{N}6-(4-methylpyridin-2-yl)-~{N}2-(2-morpholin-4-ylethyl)-3-nitro-pyridine-2,6-diamine
    39839
    RMF
    CHEMBL4877117    		 13 C21 H20 Cl2 N10 O InChI=1S/C21H20Cl2N10O/c1
    -31-10-12(8-26-31)33-11-2
    5-18-19(29-21(30-20(18)33
    )32-2-4-34-5-3-32)24-9-17
    -27-15-6-13(22)14(23)7-16
    (15)28-17/h6-8,10-11H,2-5
    ,9H2,1H3,(H,27,28)(H,24,2
    9,30);
    FSELUFUYNUNZKD-UHFFFAOYSA-N    		 Cn1cc(cn1)n2cnc3c2nc(nc3NCc4[nH]c5cc(c(c
    c5n4)Cl)Cl)N6CCOCC6; Cn1cc(cn1)n2cnc3c(N
    Cc4[nH]c5cc(Cl)c(Cl)cc5n4)nc(nc23)N6CCOC
    C6    		 ~{N}-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-yl-purin-6-amine
    39840
    RMG    		 1 C19 H28 N4 S2 InChI=1S/C19H28N4S2/c20-1
    7-16-14-8-3-1-4-9-15(14)2
    5-18(16)22-19(21-17)24-13
    -7-12-23-10-5-2-6-11-23/h
    1-13H2,(H2,20,21,22);
    VTSCBVXWAWVRQU-UHFFFAOYSA-N    		 C1CCCCN1CCCSc2nc(N)c3c(n2)sc4c3CCCCC4; C
    1CCc2c(sc3c2c(nc(n3)SCCCN4CCCCC4)N)CC1;
    Nc1nc(SCCCN2CCCCC2)nc3sc4CCCCCc4c13    		 2-{[3-(piperidin-1-yl)propyl]sulfanyl}-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-amine
    39841
    RMI    		 2 C21 H22 Cl N3 O2 InChI=1S/C21H22ClN3O2/c1-
    25(2)8-9-27-18-6-7-19-16(
    12-18)13-23-14-20(19)24-2
    1(26)11-15-4-3-5-17(22)10
    -15/h3-7,10,12-14H,8-9,11
    H2,1-2H3,(H,24,26);
    LASXIBJOIXVTDT-UHFFFAOYSA-N    		 CN(C)CCOc1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3
    )Cl; Clc1cccc(c1)CC(=O)Nc1cncc2cc(ccc21)
    OCCN(C)C; CN(C)CCOc1ccc2c(NC(=O)Cc3cccc(
    Cl)c3)cncc2c1    		 2-(3-chlorophenyl)-N-{7-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}acetamide
    39842
    RMJ    		 1 C18 H25 N5 O S2 InChI=1S/C18H25N5OS2/c19-
    16-15-12-5-4-6-13(12)26-1
    7(15)22-18(21-16)25-11-14
    (24)20-7-10-23-8-2-1-3-9-
    23/h1-11H2,(H,20,24)(H2,1
    9,21,22);
    WRJMGHAVQTXKPD-UHFFFAOYSA-N    		 Nc1nc(SCC(=O)NCCN2CCCCC2)nc3sc4CCCc4c13;
    C1CCN(CC1)CCNC(=O)CSc2nc(c3c4c(sc3n2)CC
    C4)N; C(CNC(CSc1nc(N)c2c(n1)sc3c2CCC3)=O
    )N4CCCCC4    		 2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide
    39843
    RMK
    CHEMBL5194116    		 2 C27 H34 N6 O2 InChI=1S/C27H34N6O2/c1-15
    (2)33-22(13-14-28-33)26(3
    4)30-25(24(19-5-6-19)20-7
    -8-20)27(35)29-21-11-9-18
    (10-12-21)23-16(3)31-32-1
    7(23)4/h9-15,19-20,24-25H
    ,5-8H2,1-4H3,(H,29,35)(H,
    30,34)(H,31,32)/t25-/m0/s
    1;
    CQKVACARDGYEMU-VWLOTQADSA-N    		 CC(C)n1nccc1C(=O)N[C@@H](C(C2CC2)C3CC3)C
    (=O)Nc4ccc(cc4)c5c(C)[nH]nc5C; CC(C)n1nc
    cc1C(=O)N[CH](C(C2CC2)C3CC3)C(=O)Nc4ccc(
    cc4)c5c(C)[nH]nc5C; Cc1c(c(n[nH]1)C)c2cc
    c(cc2)NC(=O)C(C(C3CC3)C4CC4)NC(=O)c5ccnn
    5C(C)C; Cc1c(c(n[nH]1)C)c2ccc(cc2)NC(=O)
    [C@H](C(C3CC3)C4CC4)NC(=O)c5ccnn5C(C)C    		 ~{N}-[(2~{S})-1,1-dicyclopropyl-3-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)phenyl]amino]-3-oxidanylidene-propan-2-yl]-2-propan-2-yl-pyrazole-3-carboxamide
    39844
    RML    		 0 C40 H26 N12 Ru InChI=1S/C20H14N4.2C10H6N
    4.Ru/c1-11-9-15-16(10-12(
    11)2)24-20-14-6-4-8-22-18
    (14)17-13(19(20)23-15)5-3
    -7-21-17;2*1-2-8-10(14-6-
    4-12-8)9-7(1)11-3-5-13-9;
    /h3-10H,1-2H3;2*1-6H;/q;;
    ;+2;
    GGHWDMRPXFPGCU-UHFFFAOYSA-N    		 n1c3c6c5c4c(c3nc2c1cc(c(c2)C)C)cccn4[Ru+
    2]%12%10(n5ccc6)(n7c9c(ncc7)ccc8nccn%10c
    89)n%13c%14c%11c(nccn%11%12)ccc%14ncc%13
    ; [Ru++]|1|2|3(|n4cccc5c4c6n|1cccc6c7nc8
    cc(C)c(C)cc8nc57)(|n9ccnc%10ccc%11nccn|2
    c%11c9%10)|n%12ccnc%13ccc%14nccn|3c%14c%
    12%13    		 (11,12-dimethyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium(2+);
    Lambda-[Ru(1,4,5,8-tetraazaphenanthrene)2(11,12-dimethyl-dipyridophenazine)]2+
    39845
    RMM
    ZINC000224396132    		 1 C13 H10 N4 O InChI=1S/C13H10N4O/c14-6-
    11(13(15)18)5-9-2-1-3-10(
    4-9)12-7-16-17-8-12/h1-5,
    7-8H,(H2,15,18)(H,16,17)/
    b11-5+;
    YCZXMEXRJXFIIS-VZUCSPMQSA-N    		 N#C/C(C(=O)N)=C\c1cccc(c1)c2cnnc2; NC(=O
    )C(=Cc1cccc(c1)c2c[nH]nc2)C#N; NC(=O)C(=
    C/c1cccc(c1)c2c[nH]nc2)/C#N; c1cc(cc(c1)
    c2c[nH]nc2)C=C(C#N)C(=O)N; c1cc(cc(c1)c2
    c[nH]nc2)/C=C(\C#N)/C(=O)N    		 (2E)-2-cyano-3-[3-(1H-pyrazol-4-yl)phenyl]prop-2-enamide
    39846
    RMN
    CHEMBL292411
    DB02280
    ZINC000000164392    		 39 C8 H8 O3 InChI=1S/C8H8O3/c9-7(8(10
    )11)6-4-2-1-3-5-6/h1-5,7,
    9H,(H,10,11)/t7-/m1/s1;
    IWYDHOAUDWTVEP-SSDOTTSWSA-N    		 O[CH](C(O)=O)c1ccccc1; c1ccc(cc1)[C@H](C
    (=O)O)O; O[C@@H](C(O)=O)c1ccccc1; O=C(O)
    C(O)c1ccccc1; c1ccc(cc1)C(C(=O)O)O    		 (R)-MANDELIC ACID
    39847
    RMO    		 2 As H Mo O3 S InChI=1S/AsHO2S.Mo.O/c2-1
    (3)4;;/h2H;;/q-2;+2;;
    OQRBJXHQYFZCTC-UHFFFAOYSA-N    		 O=[Mo]1O[As](O)S1; O[As@]1O[Mo](=O)S1; O
    [As]1O[Mo](=O)S1    		 [arsenothionito(2-)-kappa~2~O,S](oxo)molybdenum
    39848
    RMP
    ZINC000033504876    		 0 C11 H16 N5 O5 P InChI=1S/C11H16N5O5P/c1-2
    2(18,19)20-3-7-6(17)2-8(2
    1-7)16-5-15-9-10(12)13-4-
    14-11(9)16/h4-8,17H,2-3H2
    ,1H3,(H,18,19)(H2,12,13,1
    4)/t6-,7+,8+/m0/s1;
    YNCYIAAXFUCITC-XLPZGREQSA-N    		 C[P@](=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)n2
    cnc3c2ncnc3N)O; C[P@@](O)(=O)OC[C@H]1O[C
    @H](C[C@@H]1O)n2cnc3c(N)ncnc23; C[P](O)(
    =O)OC[CH]1O[CH](C[CH]1O)n2cnc3c(N)ncnc23
    ; O=P(O)(OCC3OC(n2cnc1c(ncnc12)N)CC3O)C;
    CP(=O)(O)OCC1C(CC(O1)n2cnc3c2ncnc3N)O    		 2'-DEOXY-ADENOSINE-5'-RP-MONOMETHYLPHOSPHONATE
    39849
    RMQ
    CHEMBL5185930    		 4 C41 H50 Cl F2 N5 O9 InChI=1S/C41H50ClF2N5O9/c
    1-25(2)35(49-33(50)24-57-
    20-19-45-39(56)58-40(3,4)
    5)37(54)47-30(23-34(51)52
    )21-26-15-17-29(18-16-26)
    46-36(53)32(22-27-11-9-10
    -14-31(27)42)48-38(55)41(
    43,44)28-12-7-6-8-13-28/h
    6-18,25,30,32,35H,19-24H2
    ,1-5H3,(H,45,56)(H,46,53)
    (H,47,54)(H,48,55)(H,49,5
    0)(H,51,52)/t30-,32+,35+/
    m1/s1;
    WALXJMMKSMGUFF-GOCISWIWSA-N    		 CC(C)C(C(=O)NC(Cc1ccc(cc1)NC(=O)C(Cc2ccc
    cc2Cl)NC(=O)C(c3ccccc3)(F)F)CC(=O)O)NC(=
    O)COCCNC(=O)OC(C)(C)C; CC(C)[CH](NC(=O)C
    OCCNC(=O)OC(C)(C)C)C(=O)N[CH](CC(O)=O)Cc
    1ccc(NC(=O)[CH](Cc2ccccc2Cl)NC(=O)C(F)(F
    )c3ccccc3)cc1; CC(C)[C@H](NC(=O)COCCNC(=
    O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)Cc1ccc(
    NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)C(F)(F)c3c
    cccc3)cc1; CC(C)[C@@H](C(=O)N[C@H](Cc1cc
    c(cc1)NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)C(c3
    ccccc3)(F)F)CC(=O)O)NC(=O)COCCNC(=O)OC(C
    )(C)C    		 (3~{R})-4-[4-[[(2~{S})-2-[[2,2-bis(fluoranyl)-2-phenyl-ethanoyl]amino]-3-(2-chlorophenyl)propanoyl]amino]phenyl]-3-[[(2~{S})-3-methyl-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethanoylamino]butanoyl]amino]butanoic acid
    39850
    RMR
    CHEMBL4288487
    ZINC000017909535    		 1 C16 H19 N O4 S InChI=1S/C16H19NO4S/c1-19
    -13-9-11(10-14(20-2)15(13
    )21-3)16(18)17-7-6-12-5-4
    -8-22-12/h4-5,8-10H,6-7H2
    ,1-3H3,(H,17,18);
    SKGBFUKYQVAIFX-UHFFFAOYSA-N    		 COc1cc(cc(c1OC)OC)C(=O)NCCc2cccs2; COc1c
    c(cc(OC)c1OC)C(=O)NCCc2sccc2    		 3,4,5-trimethoxy-~{N}-(2-thiophen-2-ylethyl)benzamide
    39851
    RMS    		 1 C17 H24 N4 S2 InChI=1S/C17H24N4S2/c18-1
    5-14-12-6-4-7-13(12)23-16
    (14)20-17(19-15)22-11-5-1
    0-21-8-2-1-3-9-21/h1-11H2
    ,(H2,18,19,20);
    LFHQZKLJPPVEJC-UHFFFAOYSA-N    		 C1CCN(CC1)CCCSc2nc(c3c4c(sc3n2)CCC4)N; N
    c1nc(SCCCN2CCCCC2)nc3sc4CCCc4c13; C4N(CC
    CSc1nc(N)c2c3c(sc2n1)CCC3)CCCC4    		 2-{[3-(piperidin-1-yl)propyl]sulfanyl}-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amine
    39852
    RMT    		 7 C15 H17 N2 O9 P InChI=1S/C15H17N2O9P/c1-7
    -13(18)11(9(4-16-7)6-26-2
    7(23,24)25)5-17-12-3-8(14
    (19)20)2-10(12)15(21)22/h
    2,4,10,18H,3,5-6H2,1H3,(H
    ,19,20)(H,21,22)(H2,23,24
    ,25)/b17-12+/t10-/m1/s1;
    ZCYQKEUHCZMBPP-IDWSFWJTSA-N    		 n1c(c(O)c(c(c1)COP(O)(O)=O)C\N=C2\C(C=C(
    C(O)=O)C2)C(O)=O)C; Cc1c(c(c(cn1)COP(=O)
    (O)O)C/N=C/2\CC(=C[C@H]2C(=O)O)C(=O)O)O;
    Cc1ncc(CO[P](O)(O)=O)c(CN=C2CC(=C[C@H]2
    C(O)=O)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(
    O)O)CN=C2CC(=CC2C(=O)O)C(=O)O)O; Cc1ncc(
    CO[P](O)(O)=O)c(CN=C2CC(=C[CH]2C(O)=O)C(
    O)=O)c1O    		 (3R,4E)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1,3-dicarboxylic acid
    39853
    RMU    		 1 C12 H9 Cl N4 O4 S InChI=1S/C12H9ClN4O4S/c1-
    6-10(3-9(21-6)12(15)18)22
    (19,20)17-8-2-7(4-14)11(1
    3)16-5-8/h2-3,5,17H,1H3,(
    H2,15,18);
    WARQQVLLUYXXAU-UHFFFAOYSA-N    		 Cc1c(cc(o1)C(=O)N)S(=O)(=O)Nc2cc(c(nc2)C
    l)C#N; Cc1oc(cc1[S](=O)(=O)Nc2cnc(Cl)c(c
    2)C#N)C(N)=O; O=S(=O)(Nc1cc(C#N)c(Cl)nc1
    )c1cc(oc1C)C(N)=O    		 4-[(6-chloro-5-cyanopyridin-3-yl)sulfamoyl]-5-methylfuran-2-carboxamide
    39854
    RMV    		 1 C17 H25 N5 O S2 InChI=1S/C17H25N5OS2/c1-3
    -22(4-2)9-8-19-13(23)10-2
    4-17-20-15(18)14-11-6-5-7
    -12(11)25-16(14)21-17/h3-
    10H2,1-2H3,(H,19,23)(H2,1
    8,20,21);
    IBVCPFKCFDMQIP-UHFFFAOYSA-N    		 C(C)N(CCNC(CSc1nc(c2c(n1)sc3c2CCC3)N)=O)
    CC; CCN(CC)CCNC(=O)CSc1nc(c2c3c(sc2n1)CC
    C3)N; CCN(CC)CCNC(=O)CSc1nc(N)c2c3CCCc3s
    c2n1    		 2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide
    39855
    RMW    		 1 C39 H52 N8 O16 P3 S InChI=1S/C39H51N8O16P3S/c
    1-39(2,21-60-66(57,58)63-
    65(55,56)59-20-28-33(62-6
    4(52,53)54)32(49)38(61-28
    )47-23-45-31-35(40)43-22-
    44-36(31)47)34(50)37(51)4
    2-14-11-30(48)41-15-18-67
    -29(19-24-12-16-46(3)17-1
    3-24)27-10-6-8-25-7-4-5-9
    -26(25)27/h4-10,12-13,16-
    17,22-23,28-29,32-34,38,4
    9-50H,11,14-15,18-21H2,1-
    3H3,(H7-,40,41,42,43,44,4
    8,51,52,53,54,55,56,57,58
    )/p+1/t28-,29-,32-,33-,34
    +,38-/m1/s1;
    OYNQMIGIWWZLSR-UAMJECFJSA-O    		 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](
    [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(
    O)O)[C@H](C(=O)NCCC(=O)NCCS[C@H](Cc4cc[n
    +](cc4)C)c5cccc6c5cccc6)O; CC(C)(COP(=O)
    (O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)
    O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(Cc4cc[
    n+](cc4)C)c5cccc6c5cccc6)O; C[n+]1ccc(C[
    CH](SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P]
    (O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[C
    H]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)c5cccc6
    ccccc56)cc1; C[n+]1ccc(C[C@@H](SCCNC(=O)
    CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](
    O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P]
    (O)(O)=O)n3cnc4c(N)ncnc34)c5cccc6ccccc56
    )cc1    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-2,2-dimethyl-4-[[3-[2-[(1~{R})-2-(1-methylpyridin-4-yl)-1-naphthalen-1-yl-ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
    39856
    RMX    		 6 C26 H30 N10 O2 S InChI=1S/C26H30N10O2S/c1-
    16(2)36-15-31-22-24(29-13
    -18-8-10-19(11-9-18)20-7-
    5-6-12-28-20)32-26(33-25(
    22)36)30-14-21-23(39(27,3
    7)38)17(3)34-35(21)4/h5-1
    2,15-16H,13-14H2,1-4H3,(H
    2,27,37,38)(H2,29,30,32,3
    3);
    DCNMIIRVWOSZDG-UHFFFAOYSA-N    		 CC(C)n1cnc2c(NCc3ccc(cc3)c4ccccn4)nc(NCc
    5n(C)nc(C)c5[S](N)(=O)=O)nc12; Cc1c(c(n(
    n1)C)CNc2nc(c3c(n2)n(cn3)C(C)C)NCc4ccc(c
    c4)c5ccccn5)S(=O)(=O)N    		 1,3-dimethyl-5-[[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]methyl]pyrazole-4-sulfonamide
    39857
    RMY
    ZINC000098209369    		 0 C19 H33 N O13 S InChI=1S/C19H33NO13S/c1-3
    -34-17-14(28)16(13(27)10(
    6-22)31-17)33-19(18(29)30
    )4-8(24)11(20-7(2)23)15(3
    2-19)12(26)9(25)5-21/h8-1
    7,21-22,24-28H,3-6H2,1-2H
    3,(H,20,23)(H,29,30)/t8-,
    9+,10+,11+,12+,13-,14+,15
    +,16-,17-,19-/m0/s1;
    XJSZEPMRURTGAF-DGRRIGLBSA-N    		 CCSC1C(C(C(C(O1)CO)O)OC2(CC(C(C(O2)C(C(C
    O)O)O)NC(=O)C)O)C(=O)O)O; CCS[C@H]1[C@@H
    ]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]2(C[C@
    @H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O
    )NC(=O)C)O)C(=O)O)O; CCS[C@@H]1O[C@H](CO
    )[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](N
    C(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C(O)
    =O)[C@H]1O; CCS[CH]1O[CH](CO)[CH](O)[CH]
    (O[C]2(C[CH](O)[CH](NC(C)=O)[CH](O2)[CH]
    (O)[CH](O)CO)C(O)=O)[CH]1O; O=C(O)C2(OC1
    C(O)C(SCC)OC(CO)C1O)OC(C(NC(=O)C)C(O)C2)
    C(O)C(O)CO    		 ethyl 3-O-[5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl]-1-thio-beta-D-galactopyranoside;
    alpha-2,3-sialyl (1-thioethyl)galactose
    39858
    RMZ
    CHEMBL37170
    ZINC000003827164    		 1 C22 H27 N3 O InChI=1S/C22H27N3O/c1-16-
    7-8-18(15-17(16)2)25-13-1
    1-24(12-14-25)10-9-21-19-
    5-3-4-6-20(19)22(26)23-21
    /h3-8,15,21H,9-14H2,1-2H3
    ,(H,23,26)/t21-/m0/s1;
    WQEPZBNLBWDIRZ-NRFANRHFSA-N    		 Cc1ccc(cc1C)N2CCN(CC2)CC[C@H]3c4ccccc4C(
    =O)N3; Cc1ccc(cc1C)N2CCN(CC[CH]3NC(=O)c4
    ccccc34)CC2; Cc1ccc(cc1C)N2CCN(CC[C@@H]3
    NC(=O)c4ccccc34)CC2; Cc1ccc(cc1C)N2CCN(C
    C2)CCC3c4ccccc4C(=O)N3    		 (3~{S})-3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one;
    3-(2-(4-(3,4-Dimethylphenyl)piperazin-1-yl)ethyl)isoindolin-1-one
    39859
    RN0    		 2 C18 H15 Cl N2 O4 S InChI=1S/C18H15ClN2O4S/c1
    -26(23,24)25-15-6-5-13-10
    -20-11-17(16(13)9-15)21-1
    8(22)8-12-3-2-4-14(19)7-1
    2/h2-7,9-11H,8H2,1H3,(H,2
    1,22);
    QXFKQZYRPVUBJK-UHFFFAOYSA-N    		 C[S](=O)(=O)Oc1ccc2cncc(NC(=O)Cc3cccc(Cl
    )c3)c2c1; Clc1cccc(c1)CC(=O)Nc1cncc2ccc(
    cc21)OS(C)(=O)=O; CS(=O)(=O)Oc1ccc2cncc(
    c2c1)NC(=O)Cc3cccc(c3)Cl    		 4-[2-(3-chlorophenyl)acetamido]isoquinolin-6-yl methanesulfonate
    39860
    RN1
    CHEMBL1514070
    ZINC000002008501    		 2 C13 H14 O3 InChI=1S/C13H14O3/c14-8-1
    1(15)9-16-13-7-3-5-10-4-1
    -2-6-12(10)13/h1-7,11,14-
    15H,8-9H2/t11-/m1/s1;
    BYNNMWGWFIGTIC-LLVKDONJSA-N    		 c1ccc2c(c1)cccc2OC[C@@H](CO)O; c1ccc2c(c
    1)cccc2OCC(CO)O; OCC(O)COc2cccc1ccccc12;
    OC[C@@H](O)COc1cccc2ccccc12; OC[CH](O)C
    Oc1cccc2ccccc12    		 (2R)-3-(naphthalen-1-yloxy)propane-1,2-diol
    39861
    RN2    		 13 C20 H32 N2 O4 InChI=1S/C20H32N2O4/c1-4-
    5-11-17(13-23)21-19(24)18
    (12-15(2)3)22-20(25)26-14
    -16-9-7-6-8-10-16/h6-10,1
    5,17-18,23H,4-5,11-14H2,1
    -3H3,(H,21,24)(H,22,25)/t
    17-,18-/m0/s1;
    JDNZSBPOIODDLU-ROUUACIJSA-N    		 CCCC[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)OCc1
    ccccc1; CCCC[C@@H](CO)NC(=O)[C@H](CC(C)C
    )NC(=O)OCc1ccccc1; CCCCC(CO)NC(=O)C(CC(C
    )C)NC(=O)OCc1ccccc1    		 Calpeptin
    39862
    RN3    		 2 C43 H45 Cl N8 O9 S InChI=1S/C43H45ClN8O9S/c1
    -23-34-36(25-13-15-26(44)
    16-14-25)47-28(21-33(55)6
    0-3)38-50-49-24(2)51(38)4
    3(34)62-37(23)40(57)46-20
    -9-7-5-4-6-8-19-45-32(54)
    22-61-30-12-10-11-27-35(3
    0)42(59)52(41(27)58)29-17
    -18-31(53)48-39(29)56/h10
    -16,28-29H,4-9,17-22H2,1-
    3H3,(H,45,54)(H,46,57)(H,
    48,53,56)/t28-,29-/m0/s1;
    ZIHIUFZFPMILIG-VMPREFPWSA-N    		 COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3c(C)c(
    sc3n4c(C)nnc14)C(=O)NCCCCCCCCNC(=O)COc5c
    ccc6C(=O)N([C@H]7CCC(=O)NC7=O)C(=O)c56;
    n6c(C)n7c4c(c(c(C(=O)NCCCCCCCCNC(=O)COc1
    cccc2c1C(=O)N(C2=O)C3C(=O)NC(CC3)=O)s4)C
    )C(c5ccc(cc5)Cl)=NC(c7n6)CC(OC)=O; Cc1c2
    c(sc1C(=O)NCCCCCCCCNC(=O)COc3cccc4c3C(=O
    )N(C4=O)[C@H]5CCC(=O)NC5=O)-n6c(nnc6[C@@
    H](N=C2c7ccc(cc7)Cl)CC(=O)OC)C; COC(=O)C
    [CH]1N=C(c2ccc(Cl)cc2)c3c(C)c(sc3n4c(C)n
    nc14)C(=O)NCCCCCCCCNC(=O)COc5cccc6C(=O)N
    ([CH]7CCC(=O)NC7=O)C(=O)c56; Cc1c2c(sc1C
    (=O)NCCCCCCCCNC(=O)COc3cccc4c3C(=O)N(C4=
    O)C5CCC(=O)NC5=O)-n6c(nnc6C(N=C2c7ccc(cc
    7)Cl)CC(=O)OC)C
    39863
    RN4    		 1 C24 H30 N4 S2 InChI=1S/C24H30N4S2/c25-2
    2-21-19-11-10-18(17-8-3-1
    -4-9-17)16-20(19)30-23(21
    )27-24(26-22)29-15-7-14-2
    8-12-5-2-6-13-28/h1,3-4,8
    -9,18H,2,5-7,10-16H2,(H2,
    25,26,27)/t18-/m0/s1;
    IMHDFRLOCDDLHN-SFHVURJKSA-N    		 Nc1nc(SCCCN2CCCCC2)nc3sc4C[C@H](CCc4c13)
    c5ccccc5; C1CCCCN1CCCSc2nc(N)c5c(n2)sc3c
    5CCC(C3)c4ccccc4; Nc1nc(SCCCN2CCCCC2)nc3
    sc4C[CH](CCc4c13)c5ccccc5; c1ccc(cc1)C2C
    Cc3c(sc4c3c(nc(n4)SCCCN5CCCCC5)N)C2; c1c
    cc(cc1)[C@H]2CCc3c(sc4c3c(nc(n4)SCCCN5CC
    CCC5)N)C2    		 (7S)-7-phenyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
    39864
    RN5
    CHEMBL5430618    		 2 C27 H24 N2 O3 S InChI=1S/C27H24N2O3S/c1-1
    6-13-24(28-22-9-7-19-11-1
    2-33-26(19)15-22)23-14-21
    (8-10-25(23)29(16)17(2)30
    )18-3-5-20(6-4-18)27(31)3
    2/h3-12,14-16,24,28H,13H2
    ,1-2H3,(H,31,32)/t16-,24+
    /m0/s1;
    PSXHCEJOKMTHEO-UPCLLVRISA-N    		 CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)C(=O)O
    )Nc4ccc5ccsc5c4; C[C@H]1C[C@@H](Nc2ccc3c
    csc3c2)c4cc(ccc4N1C(C)=O)c5ccc(cc5)C(O)=
    O; C[CH]1C[CH](Nc2ccc3ccsc3c2)c4cc(ccc4N
    1C(C)=O)c5ccc(cc5)C(O)=O; C[C@H]1C[C@H](
    c2cc(ccc2N1C(=O)C)c3ccc(cc3)C(=O)O)Nc4cc
    c5ccsc5c4    		 4-{(2S, 4R)-1-acetyl-4-[(1-benzothiophen-6-yl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl}benzoic acid;
    4-[(2~{S},4~{R})-4-(1-benzothiophen-6-ylamino)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-6-yl]benzoic acid
    39865
    RN6    		 2 C42 H45 Cl N8 O7 S InChI=1S/C42H45ClN8O7S/c1
    -23-24(2)59-42-35(23)37(2
    6-13-15-27(43)16-14-26)46
    -29(38-49-48-25(3)50(38)4
    2)21-33(53)44-19-8-6-4-5-
    7-9-20-45-34(54)22-58-31-
    12-10-11-28-36(31)41(57)5
    1(40(28)56)30-17-18-32(52
    )47-39(30)55/h10-16,29-30
    H,4-9,17-22H2,1-3H3,(H,44
    ,53)(H,45,54)(H,47,52,55)
    /t29-,30-/m0/s1;
    JGQPZPLJOBHHBK-KYJUHHDHSA-N    		 Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCCCCCCCCNC(
    =O)COc4cccc5C(=O)N([C@H]6CCC(=O)NC6=O)C(
    =O)c45)N=C(c7ccc(Cl)cc7)c2c1C; n1c(C)n5c
    (n1)C(CC(NCCCCCCCCNC(=O)COc3cccc4C(=O)N(
    C2C(=O)NC(CC2)=O)C(c34)=O)=O)N=C(c6c5sc(
    C)c6C)c7ccc(cc7)Cl; Cc1c(sc-2c1C(=NC(c3n
    2c(nn3)C)CC(=O)NCCCCCCCCNC(=O)COc4cccc5c
    4C(=O)N(C5=O)C6CCC(=O)NC6=O)c7ccc(cc7)Cl
    )C; Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCCCCCCC
    NC(=O)COc4cccc5C(=O)N([CH]6CCC(=O)NC6=O)
    C(=O)c45)N=C(c7ccc(Cl)cc7)c2c1C; Cc1c(sc
    -2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCCCCCCC
    CNC(=O)COc4cccc5c4C(=O)N(C5=O)[C@H]6CCC(
    =O)NC6=O)c7ccc(cc7)Cl)C
    39866
    RN7
    ZINC000019902880    		 1 C18 H25 N5 O2 S2 InChI=1S/C18H25N5O2S2/c19
    -16-15-12-3-1-2-4-13(12)2
    7-17(15)22-18(21-16)26-11
    -14(24)20-5-6-23-7-9-25-1
    0-8-23/h1-11H2,(H,20,24)(
    H2,19,21,22);
    CPHMUVOHJJACKB-UHFFFAOYSA-N    		 C3Cc2c1c(N)nc(nc1sc2CC3)SCC(NCCN4CCOCC4)
    =O; C1CCc2c(c3c(nc(nc3s2)SCC(=O)NCCN4CCO
    CC4)N)C1; Nc1nc(SCC(=O)NCCN2CCOCC2)nc3sc
    4CCCCc4c13    		 2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(morpholin-4-yl)ethyl]acetamide
    39867
    RN8
    ZINC000066167074    		 3 C22 H16 N2 O4 S2 InChI=1S/C22H16N2O4S2/c1-
    3-15-13(9-23)17(19(29-15)
    21(25)26)11-5-7-12(8-6-11
    )18-14(10-24)16(4-2)30-20
    (18)22(27)28/h5-8H,3-4H2,
    1-2H3,(H,25,26)(H,27,28);
    BWTPBGGGXPNPMW-UHFFFAOYSA-N    		 CCc1sc(C(O)=O)c(c2ccc(cc2)c3c(sc(CC)c3C#
    N)C(O)=O)c1C#N; N#Cc1c(c(sc1CC)C(=O)O)c3
    ccc(c2c(C#N)c(sc2C(=O)O)CC)cc3; CCc1c(c(
    c(s1)C(=O)O)c2ccc(cc2)c3c(c(sc3C(=O)O)CC
    )C#N)C#N    		 3,3'-benzene-1,4-diylbis(4-cyano-5-ethylthiophene-2-carboxylic acid)
    39868
    RN9    		 22 C25 H23 Cl N4 O5 InChI=1S/C25H23ClN4O5/c1-
    14-5-7-17(12-18(14)26)28-
    21(31)9-6-15-3-2-4-16(11-
    15)27-19-13-23(33)30(25(1
    9)35)20-8-10-22(32)29-24(
    20)34/h2-5,7,11-13,20,27H
    ,6,8-10H2,1H3,(H,28,31)(H
    ,29,32,34)/t20-/m0/s1;
    YDYSAFPHVGVORZ-FQEVSTJZSA-N    		 Cc1ccc(cc1Cl)NC(=O)CCc2cccc(c2)NC3=CC(=O
    )N(C3=O)C4CCC(=O)NC4=O; Cc1ccc(NC(=O)CCc
    2cccc(NC3=CC(=O)N([CH]4CCC(=O)NC4=O)C3=O
    )c2)cc1Cl; Cc1ccc(cc1Cl)NC(=O)CCc2cccc(c
    2)NC3=CC(=O)N(C3=O)[C@H]4CCC(=O)NC4=O; C
    c1ccc(NC(=O)CCc2cccc(NC3=CC(=O)N([C@H]4C
    CC(=O)NC4=O)C3=O)c2)cc1Cl    		 3-[3-[[1-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2,5-bis(oxidanylidene)pyrrol-3-yl]amino]phenyl]-~{N}-(3-chloranyl-4-methyl-phenyl)propanamide
    39869
    RNA
    CHEMBL376044
    DB08481
    ZINC000004591645    		 2 C16 H14 N2 O4 S2 InChI=1S/C16H14N2O4S2/c1-
    10-3-7-13(8-4-10)24(20,21
    )18-16-17-15(19)14(23-16)
    9-12-6-5-11(2)22-12/h3-9H
    ,1-2H3,(H,17,18,19)/b14-9
    -;
    MXAPQGDBWFYKKX-ZROIWOOFSA-N    		 O=C1N=C(S/C1=C\c2oc(cc2)C)NS(=O)(=O)c3cc
    c(cc3)C; Cc1oc(cc1)C=C2SC(=NC2=O)N[S](=O
    )(=O)c3ccc(C)cc3; Cc1ccc(cc1)S(=O)(=O)NC
    2=NC(=O)C(=Cc3ccc(o3)C)S2; Cc1oc(cc1)\C=
    C2/SC(=NC2=O)N[S](=O)(=O)c3ccc(C)cc3    		 4-METHYL-N-{(5E)-5-[(5-METHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}BENZENESULFONAMIDE;
    (Z)-4-METHYL-N-(5-((5-METHYLFURAN-2-YL)METHYLENE)-4-OXO-4,5-DIHYDROTHIAZOL-2-YL)BENZENESULFONAMIDE
    39870
    RNB
    CHEMBL4294528    		 8 C18 H23 Cl O3 InChI=1S/C18H23ClO3/c1-11
    (2)6-5-7-12(3)8-9-14-17(2
    1)15(10-20)13(4)16(19)18(
    14)22/h6,8,10,21-22H,5,7,
    9H2,1-4H3/b12-8+;
    UEUMAXMCCDEOIJ-XYOKQWHBSA-N    		 CC(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O
    ; CC(C)=CCC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O
    )c1O; Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CCC=C(
    C)C)O)C=O; Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=
    C(C)C)O)C=O; Clc1c(c(c(O)c(c1O)C\C=C(/C)
    CC\C=C(/C)C)C=O)C    		 3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde;
    Colletochlorin B
    39871
    RNC    		 1 C11 H12 N6 O3 InChI=1S/C11H12N6O3/c1-12
    -8-3-13-7(2-14-8)10(18)17
    -4-6(5-17)9-15-11(19)20-1
    6-9/h2-3,6H,4-5H2,1H3,(H,
    12,14)(H,15,16,19);
    YHUMVPIVKSGDRU-UHFFFAOYSA-N    		 CNc1cnc(cn1)C(=O)N2CC(C2)c3nc(on3)O; CNc
    1ncc(nc1)C(=O)N1CC(C1)c1nc(O)on1; CNc1cn
    c(cn1)C(=O)N2CC(C2)c3noc(O)n3    		 [3-(5-hydroxy-1,2,4-oxadiazol-3-yl)azetidin-1-yl][5-(methylamino)pyrazin-2-yl]methanone
    39872
    RND
    CHEMBL4172691
    ZINC000098209370    		 1 C25 H29 N5 O InChI=1S/C25H29N5O/c26-22
    (13-17-14-27-23-7-3-1-5-2
    0(17)23)25(31)29-19-9-11-
    30(12-10-19)16-18-15-28-2
    4-8-4-2-6-21(18)24/h1-8,1
    4-15,19,22,27-28H,9-13,16
    ,26H2,(H,29,31)/t22-/m0/s
    1;
    YLGBZXMOCLUOKZ-QFIPXVFZSA-N    		 N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC3CCN(CC
    3)Cc4c[nH]c5ccccc45; c1ccc2c(c1)c(c[nH]2
    )C[C@@H](C(=O)NC3CCN(CC3)Cc4c[nH]c5c4ccc
    c5)N; O=C(NC3CCN(Cc1cnc2ccccc12)CC3)C(N)
    Cc5c4ccccc4nc5; N[CH](Cc1c[nH]c2ccccc12)
    C(=O)NC3CCN(CC3)Cc4c[nH]c5ccccc45; c1ccc
    2c(c1)c(c[nH]2)CC(C(=O)NC3CCN(CC3)Cc4c[n
    H]c5c4cccc5)N    		 N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-L-tryptophanamide
    39873
    RNE
    CHEMBL4566718
    ZINC000031976594    		 1 C20 H31 N InChI=1S/C20H31N/c1-16(8-
    6-9-17(2)13-15-21)11-12-1
    9-18(3)10-7-14-20(19,4)5/
    h6,8-9,11-13H,7,10,14-15,
    21H2,1-5H3/b9-6+,12-11+,1
    6-8+,17-13+;
    ILYSIVSSNXQZQG-OVSJKPMPSA-N    		 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCN)C)C;
    CC(=C/CN)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)
    C; CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/
    CN)/C)/C; CC(=CCN)C=CC=C(C)C=CC1=C(C)CCC
    C1(C)C    		 (2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
    39874
    RNF
    CHEMBL461557
    ZINC000034297930    		 6 C25 H30 N6 O InChI=1S/C25H30N6O/c1-4-2
    1(15-32)28-25-29-23(22-24
    (30-25)31(16-27-22)17(2)3
    )26-14-18-10-12-20(13-11-
    18)19-8-6-5-7-9-19/h5-13,
    16-17,21,32H,4,14-15H2,1-
    3H3,(H2,26,28,29,30)/t21-
    /m1/s1;
    BRJSFOFBYVFKCP-OAQYLSRUSA-N    		 CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(
    cc3)c4ccccc4; CC[C@H](CO)Nc1nc(c2c(n1)n(
    cn2)C(C)C)NCc3ccc(cc3)c4ccccc4; CC[CH](C
    O)Nc1nc(NCc2ccc(cc2)c3ccccc3)c4ncn(C(C)C
    )c4n1; CC[C@H](CO)Nc1nc(NCc2ccc(cc2)c3cc
    ccc3)c4ncn(C(C)C)c4n1    		 (2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
    39875
    RNG    		 0 C11 H16 N2 O4 InChI=1S/C11H16N2O4/c14-9
    -4-1-5-10(15)13-8(7-11(16
    )17)3-2-6-12(9)13/h8H,1-7
    H2,(H,16,17)/t8-/m1/s1;
    PDRXEYTZAMUQQR-MRVPVSSYSA-N    		 O=C1N2N(C(=O)CCC1)C(CCC2)CC=O; C1C[C@@H]
    (N2C(=O)CCCC(=O)N2C1)CC(=O)O; OC(=O)C[C@
    H]1CCCN2N1C(=O)CCCC2=O; C1CC(N2C(=O)CCCC
    (=O)N2C1)CC(=O)O; OC(=O)C[CH]1CCCN2N1C(=
    O)CCCC2=O    		 (6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZEPIN-1-YL)-ACETALDEHYDE FRAGMENT;
    FUSED RING FRAGMENT OF INHIBITOR
    39876
    RNH
    CHEMBL2408816
    ZINC000009574279    		 1 C16 H32 N2 O4 InChI=1S/C16H32N2O4/c1-4-
    5-6-7-8-10-17-13(20)9-11-
    18-15(22)14(21)16(2,3)12-
    19/h14,19,21H,4-12H2,1-3H
    3,(H,17,20)(H,18,22)/t14-
    /m0/s1;
    HHAVGBXLGVYXFF-AWEZNQCLSA-N    		 CCCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO;
    CCCCCCCNC(=O)CCNC(=O)C(C(C)(C)CO)O; O=C(
    NCCC(=O)NCCCCCCC)C(O)C(C)(C)CO; CCCCCCCN
    C(=O)CCNC(=O)[C@@H](C(C)(C)CO)O; CCCCCCC
    NC(=O)CCNC(=O)[CH](O)C(C)(C)CO    		 (2R)-N-[3-(heptylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide;
    N-heptylpantothenamide
    39877
    RNI    		 1 C25 H24 Cl N5 O5 S2 InChI=1S/C25H24ClN5O5S2/c
    1-37(33,34)30-19-4-5-20-1
    7(8-19)10-28-11-23(20)29-
    24(32)22-13-31(12-16-2-3-
    18(26)9-21(16)22)38(35,36
    )15-25(14-27)6-7-25/h2-5,
    8-11,22,30H,6-7,12-13,15H
    2,1H3,(H,29,32)/t22-/m1/s
    1;
    VNRACBLIZVOLEF-JOCHJYFZSA-N    		 CS(=O)(=O)Nc1ccc2c(c1)cncc2NC(=O)[C@@H]3
    CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N;
    CS(=O)(=O)Nc1ccc2c(c1)cncc2NC(=O)C3CN(Cc
    4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N; C[S](
    =O)(=O)Nc1ccc2c(NC(=O)[C@@H]3CN(Cc4ccc(C
    l)cc34)[S](=O)(=O)CC5(CC5)C#N)cncc2c1; C
    [S](=O)(=O)Nc1ccc2c(NC(=O)[CH]3CN(Cc4ccc
    (Cl)cc34)[S](=O)(=O)CC5(CC5)C#N)cncc2c1;
    CS(=O)(=O)Nc1ccc2c(c1)cncc2NC(=O)C1CN(C
    c2ccc(Cl)cc21)S(=O)(=O)CC1(C#N)CC1    		 (4S)-6-chloro-2-[(1-cyanocyclopropyl)methanesulfonyl]-N-{7-[(methanesulfonyl)amino]isoquinolin-4-yl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    39878
    RNJ    		 1 C19 H26 N4 S2 InChI=1S/C19H26N4S2/c1-13
    -6-7-14-15(12-13)25-18-16
    (14)17(20)21-19(22-18)24-
    11-5-10-23-8-3-2-4-9-23/h
    6-7,13H,2-5,8-12H2,1H3,(H
    2,20,21,22)/t13-/m1/s1;
    NTILTIMGUJTVAB-CYBMUJFWSA-N    		 CC1Cc2c(c3c(nc(nc3s2)SCCCN4CCCCC4)N)C=C1
    ; C[C@H]1Cc2sc3nc(SCCCN4CCCCC4)nc(N)c3c2
    C=C1; C4CCCN(CCCSc1nc(c2c(n1)sc3c2C=CC(C
    3)C)N)C4; C[C@H]1Cc2c(c3c(nc(nc3s2)SCCCN
    4CCCCC4)N)C=C1; C[CH]1Cc2sc3nc(SCCCN4CCC
    CC4)nc(N)c3c2C=C1    		 (7S)-7-methyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-7,8-dihydro[1]benzothieno[2,3-d]pyrimidin-4-amine
    39879
    RNK
    CHEMBL4074202
    ZINC000040087342    		 1 C11 H12 Cl N3 O S InChI=1S/C11H12ClN3OS/c1-
    7-3-4-17-9(7)6-13-8-5-14-
    15(2)11(16)10(8)12/h3-5,1
    3H,6H2,1-2H3;
    UTXFLBKLCRBXBW-UHFFFAOYSA-N    		 Cc1ccsc1CNC2=C(C(=O)N(N=C2)C)Cl; CN1N=CC
    (=C(Cl)C1=O)NCc2sccc2C    		 4-chloranyl-2-methyl-5-[(3-methylthiophen-2-yl)methylamino]pyridazin-3-one
    39880
    RNL    		 1 C13 H15 N5 O4 InChI=1S/C13H15N5O4/c1-17
    -4-5-18-9(15-16-10(18)12(
    17)20)2-3-14-11(19)7-6-8(
    7)13(21)22/h4-5,7-8H,2-3,
    6H2,1H3,(H,14,19)(H,21,22
    )/t7-,8+/m0/s1;
    ZHMWBBORZYXPPK-JGVFFNPUSA-N    		 CN1C=Cn2c(nnc2C1=O)CCNC(=O)[C@H]3C[C@H]3
    C(=O)O; CN1C=Cn2c(nnc2C1=O)CCNC(=O)C3CC3
    C(=O)O; CN1C=Cn2c(CCNC(=O)[CH]3C[CH]3C(O
    )=O)nnc2C1=O; O=C(O)C1CC1C(=O)NCCc1nnc2n
    1C=CN(C)C2=O; CN1C=Cn2c(CCNC(=O)[C@H]3C[
    C@H]3C(O)=O)nnc2C1=O    		 (1R,2S)-2-({2-[(4S)-7-methyl-8-oxo-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethyl}carbamoyl)cyclopropane-1-carboxylic acid
    39881
    RNM    		 1 C18 H26 N4 S2 InChI=1S/C18H26N4S2/c1-11
    -5-6-13-14(8-11)24-17-15(
    13)16(19)20-18(21-17)23-1
    0-12-4-3-7-22(2)9-12/h11-
    12H,3-10H2,1-2H3,(H2,19,2
    0,21)/t11-,12-/m1/s1;
    STWKSNMUKUNXDK-VXGBXAGGSA-N    		 CC1CCc2c(sc3c2c(nc(n3)SCC4CCCN(C4)C)N)C1
    ; C[C@@H]1CCc2c(C1)sc3nc(SC[C@@H]4CCCN(C
    )C4)nc(N)c23; C[CH]1CCc2c(C1)sc3nc(SC[CH
    ]4CCCN(C)C4)nc(N)c23; C[C@@H]1CCc2c(sc3c
    2c(nc(n3)SC[C@@H]4CCCN(C4)C)N)C1; Nc2nc(
    SCC1CCCN(C)C1)nc4c2c3CCC(Cc3s4)C    		 (7R)-7-methyl-2-({[(3R)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
    39882
    RNN
    ZINC000034056416    		 3 C16 H28 N2 O4 S2 InChI=1S/C16H28N2O4S2/c1-
    13(2)23(19,20)17-11-9-15-
    5-7-16(8-6-15)10-12-18-24
    (21,22)14(3)4/h5-8,13-14,
    17-18H,9-12H2,1-4H3;
    FHLGMMYEKXPVSC-UHFFFAOYSA-N    		 O=S(=O)(NCCc1ccc(cc1)CCNS(=O)(=O)C(C)C)C
    (C)C; CC(C)S(=O)(=O)NCCc1ccc(cc1)CCNS(=O
    )(=O)C(C)C; CC(C)[S](=O)(=O)NCCc1ccc(CCN
    [S](=O)(=O)C(C)C)cc1    		 N,N'-(benzene-1,4-diyldiethane-2,1-diyl)dipropane-2-sulfonamide
    39883
    RNO
    DB04777
    ZINC000001020829    		 4 C8 H7 N O3 InChI=1S/C8H7NO3/c10-9(11
    )7-3-1-6(2-4-7)8-5-12-8/h
    1-4,8H,5H2/t8-/m0/s1;
    YKIUTLHCSNCTDZ-QMMMGPOBSA-N    		 c1cc(ccc1[C@@H]2CO2)[N+](=O)[O-]; c1cc(c
    cc1C2CO2)[N+](=O)[O-]; [O-][N+](=O)c1ccc
    (cc1)[CH]2CO2; [O-][N+](=O)c1ccc(cc1)[C@
    @H]2CO2; [O-][N+](=O)c1ccc(cc1)C2OC2    		 (R)-PARA-NITROSTYRENE OXIDE;
    (2R)-2-(4-NITROPHENYL)OXIRANE
    39884
    RNP
    ZINC000033445765    		 4 C16 H19 N O2 InChI=1S/C16H19NO2/c1-12(
    2)17-10-14(18)11-19-16-9-
    5-7-13-6-3-4-8-15(13)16/h
    3-10,12,14,18H,11H2,1-2H3
    /b17-10-/t14-/m1/s1;
    LLOTXRYLQVWOGC-AYCSXLNKSA-N    		 CC(C)N=C[CH](O)COc1cccc2ccccc12; N(=C\C(
    O)COc2cccc1ccccc12)\C(C)C; CC(C)N=CC(COc
    1cccc2c1cccc2)O; CC(C)N=C[C@@H](O)COc1cc
    cc2ccccc12; CC(C)N=C[C@H](COc1cccc2c1ccc
    c2)O    		 (1E,2R)-1-(ISOPROPYLIMINO)-3-(1-NAPHTHYLOXY)PROPAN-2-OL
    39885
    RNQ
    CHEMBL457432
    ZINC000004228284    		 1 C14 H25 N O11 InChI=1S/C14H25NO11/c1-4(
    18)15-7-9(20)12(6(3-17)24
    -13(7)23)26-14-11(22)10(2
    1)8(19)5(2-16)25-14/h5-14
    ,16-17,19-23H,2-3H2,1H3,(
    H,15,18)/t5-,6-,7-,8+,9-,
    10+,11-,12-,13-,14+/m1/s1;
    KFEUJDWYNGMDBV-LODBTCKLSA-N    		 CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)
    O)O)O)O; CC(=O)N[CH]1[CH](O)O[CH](CO)[CH
    ](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[C
    H]1O; CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O
    [C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@
    H](O2)CO)O)O)O)O; CC(=O)N[C@H]1[C@H](O)O
    [C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](
    O)[C@H](O)[C@H]2O)[C@@H]1O    		 ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,4-bis(oxidanyl)oxan-3-yl]ethanamide
    39886
    RNR
    ZINC000058638472    		 0 C27 H31 F2 N5 O2 InChI=1S/C27H31F2N5O2/c28
    -20-5-9-33(16-20)11-7-26(
    35)30-22-3-1-18-13-19-2-4
    -23(15-25(19)32-24(18)14-
    22)31-27(36)8-12-34-10-6-
    21(29)17-34/h1-4,13-15,20
    -21H,5-12,16-17H2,(H,30,3
    5)(H,31,36)/t20-,21-/m1/s
    1;
    LWWRDCOEZPEHNJ-NHCUHLMSSA-N    		 F[CH]1CCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN
    5CC[CH](F)C5)cc4nc3c2)C1; c1cc(cc2c1cc3c
    cc(cc3n2)NC(=O)CC[N@@]4CC[C@H](C4)F)NC(=
    O)CC[N@@]5CC[C@H](C5)F; c1cc(cc2c1cc3ccc
    (cc3n2)NC(=O)CCN4CCC(C4)F)NC(=O)CCN5CCC(
    C5)F; F[C@@H]1CCN(CCC(=O)Nc2ccc3cc4ccc(N
    C(=O)CCN5CC[C@@H](F)C5)cc4nc3c2)C1; O=C(
    Nc4cc3nc2cc(NC(=O)CCN1CCC(F)C1)ccc2cc3cc
    4)CCN5CCC(F)C5    		 3,6-bis(3-(3'-(R)-fluoropyrrolindino)propionamido)acridine;
    N,N'-acridine-3,6-diylbis{3-[(3R)-3-fluoropyrrolidin-1-yl]propanamide}
    39887
    RNS
    DB02961
    ZINC000002038606    		 32 C6 H12 O5 InChI=1S/C6H12O5/c1-3(8)5
    (10)6(11)4(9)2-7/h2-6,8-1
    1H,1H3/t3-,4-,5-,6-/m0/s1;
    PNNNRSAQSRJVSB-BXKVDMCESA-N    		 C[C@@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O;
    O=CC(O)C(O)C(O)C(O)C; CC(C(C(C(C=O)O)O)O
    )O; C[CH](O)[CH](O)[CH](O)[CH](O)C=O; C[
    C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O    		 L-RHAMNOSE
    39888
    RNT
    DB02399
    ZINC000002046963    		 4 C6 H14 O5 InChI=1S/C6H14O5/c1-3(8)5
    (10)6(11)4(9)2-7/h3-11H,2
    H2,1H3/t3-,4-,5-,6-/m0/s1;
    SKCKOFZKJLZSFA-BXKVDMCESA-N    		 CC(C(C(C(CO)O)O)O)O; C[C@H](O)[C@H](O)[C
    @@H](O)[C@@H](O)CO; OC(C(O)C)C(O)C(O)CO;
    C[C@@H]([C@@H]([C@H]([C@H](CO)O)O)O)O;
    C[CH](O)[CH](O)[CH](O)[CH](O)CO    		 L-RHAMNITOL
    39889
    RNU    		 6 C14 H17 N3 O3 S2 InChI=1S/C14H17N3O3S2/c1-
    8-3-4-11(20-8)13(19)17-7-
    21-6-10(17)12(18)16-14-15
    -5-9(2)22-14/h3-5,10,14-1
    5H,6-7H2,1-2H3,(H,16,18)/
    t10-,14+/m1/s1;
    UAKUHPRPOILDIK-YGRLFVJLSA-N    		 Cc1ccc(o1)C(=O)N2CSCC2C(=O)NC3NC=C(S3)C;
    Cc1oc(cc1)C(=O)N2CSC[CH]2C(=O)N[CH]3NC=
    C(C)S3; Cc1oc(cc1)C(=O)N2CSC[C@@H]2C(=O)
    N[C@@H]3NC=C(C)S3    		 ~{N}-(5-methyl-2,3-dihydro-1,3-thiazol-2-yl)-3-(5-methylfuran-2-yl)carbonyl-1,3-thiazolidine-4-carboxamide
    39890
    RNV    		 2 C18 H27 N5 O S2 InChI=1S/C18H27N5OS2/c1-3
    -23(4-2)10-9-20-14(24)11-
    25-18-21-16(19)15-12-7-5-
    6-8-13(12)26-17(15)22-18/
    h3-11H2,1-2H3,(H,20,24)(H
    2,19,21,22);
    IQQWKKVZCVYLKR-UHFFFAOYSA-N    		 CCN(CC)CCNC(=O)CSc1nc(N)c2c3CCCCc3sc2n1;
    CCN(CC)CCNC(=O)CSc1nc(c2c3c(sc2n1)CCCC3
    )N; C(CNC(CSc1nc(N)c2c(n1)sc3c2CCCC3)=O)
    N(CC)CC    		 2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide
    39891
    RNW
    ZINC000004611316    		 1 C15 H15 N O3 S InChI=1S/C15H15NO3S/c17-1
    4(16-18)11-20(19)15(12-7-
    3-1-4-8-12)13-9-5-2-6-10-
    13/h1-10,15,18H,11H2,(H,1
    6,17)/t20-/m1/s1;
    CGNMLOKEMNBUAI-HXUWFJFHSA-N    		 c1ccc(cc1)C(c2ccccc2)S(=O)CC(=O)NO; ONC(
    =O)C[S](=O)C(c1ccccc1)c2ccccc2; ONC(=O)C
    [S@@](=O)C(c1ccccc1)c2ccccc2    		 2-[(diphenylmethyl)-oxidanyl-$l^{3}-sulfanyl]-~{N}-oxidanyl-ethanamide
    39892
    RNX    		 1 C28 H38 F2 N10 O4 InChI=1S/C28H38F2N10O4/c1
    -3-21(41)37-6-4-19(5-7-37
    )16-44-17-22(42)38-8-10-3
    9(11-9-38)27-34-25(20-14-
    32-26(31)33-23(20)24(29)3
    0)35-28(36-27)40-12-13-43
    -15-18(40)2/h3,14,18-19,2
    4H,1,4-13,15-17H2,2H3,(H2
    ,31,32,33)/t18-/m0/s1;
    PVVOFYPFCTWUAT-SFHVURJKSA-N    		 C[CH]1COCCN1c2nc(nc(n2)c3cnc(N)nc3C(F)F)
    N4CCN(CC4)C(=O)COCC5CCN(CC5)C(=O)C=C; C[
    C@H]1COCCN1c2nc(nc(n2)c3cnc(N)nc3C(F)F)N
    4CCN(CC4)C(=O)COCC5CCN(CC5)C(=O)C=C; C[C
    @H]1COCCN1c2nc(nc(n2)N3CCN(CC3)C(=O)COCC
    4CCN(CC4)C(=O)C=C)c5cnc(nc5C(F)F)N; CC1C
    OCCN1c2nc(nc(n2)N3CCN(CC3)C(=O)COCC4CCN(
    CC4)C(=O)C=C)c5cnc(nc5C(F)F)N; C=CC(=O)N
    1CCC(CC1)COCC(=O)N1CCN(CC1)c1nc(nc(n1)c1
    cnc(N)nc1C(F)F)N1CCOCC1C    		 1-(4-{[2-(4-{(4P)-4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethoxy]methyl}piperidin-1-yl)prop-2-en-1-one
    39893
    RNY
    CHEMBL184659    		 0 C32 H37 N7 O4 InChI=1S/C32H37N7O4/c1-22
    -5-6-24(36-32(40)23-7-8-3
    3-30(17-23)39-12-14-42-15
    -13-39)18-26(22)37-31-25-
    19-29(43-16-11-38-9-3-4-1
    0-38)28(41-2)20-27(25)34-
    21-35-31/h5-8,17-21H,3-4,
    9-16H2,1-2H3,(H,36,40)(H,
    34,35,37);
    LGTPGGBSDIEHKM-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2c3cc(c(cc3ncn2)OC)OCCN4CCCC
    4)NC(=O)c5ccnc(c5)N6CCOCC6; COc1cc2ncnc(
    Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2c
    c1OCCN6CCCC6; O=C(Nc4ccc(c(Nc3ncnc2c3cc(
    OCCN1CCCC1)c(OC)c2)c4)C)c5cc(ncc5)N6CCOC
    C6    		 N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN-4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLPYRIDINE-4-CARBOXAMIDE
    39894
    RNZ    		 1 C29 H37 N2 O2 InChI=1S/C29H36N2O2/c1-29
    (2,3)21-30-20-26(32)25(19
    -22-13-7-4-8-14-22)31-28(
    33)27(23-15-9-5-10-16-23)
    24-17-11-6-12-18-24/h4-18
    ,25-27,30,32H,19-21H2,1-3
    H3,(H,31,33)/p+1/t25-,26+
    /m0/s1;
    SGKQSSMGZUXLMP-IZZNHLLZSA-O    		 CC(C)(C)C[NH2+]C[C@H]([C@H](Cc1ccccc1)NC
    (=O)C(c2ccccc2)c3ccccc3)O; CC(C)(C)C[NH2
    +]CC(C(Cc1ccccc1)NC(=O)C(c2ccccc2)c3cccc
    c3)O; CC(C)(C)C[NH2+]C[C@@H](O)[C@H](Cc1
    ccccc1)NC(=O)C(c2ccccc2)c3ccccc3; CC(C)(
    C)C[NH2+]C[CH](O)[CH](Cc1ccccc1)NC(=O)C(
    c2ccccc2)c3ccccc3    		 2,2-dimethylpropyl-[(2~{R},3~{S})-3-(2,2-diphenylethanoylamino)-2-oxidanyl-4-phenyl-butyl]azanium
    39895
    RO0
    ZINC000024777538    		 1 C33 H38 N2 O5 InChI=1S/C33H38N2O5/c1-36
    -29-9-7-6-8-25(29)23-12-1
    4-35(15-13-23)21-24-20-34
    -28(16-22-10-11-30(37-2)3
    1(17-22)38-3)27-19-33(40-
    5)32(39-4)18-26(24)27/h6-
    11,17-20,23H,12-16,21H2,1
    -5H3;
    DJEGOJNHRNRMHS-UHFFFAOYSA-N    		 COc1ccccc1C2CCN(CC2)Cc3cnc(c4c3cc(c(c4)O
    C)OC)Cc5ccc(c(c5)OC)OC; COc1ccc(Cc2ncc(C
    N3CCC(CC3)c4ccccc4OC)c5cc(OC)c(OC)cc25)c
    c1OC; O(c1ccc(cc1OC)Cc3ncc(c2cc(OC)c(OC)
    cc23)CN5CCC(c4ccccc4OC)CC5)C    		 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-4-{[4-(2-METHOXYPHENYL)PIPERIDIN-1-YL]METHYL}ISOQUINOLINE;
    ISOQUINOLINE DERIVATIVE PA-082
    39896
    RO1
    ZINC000058638528    		 2 C37 H53 N5 O7 S InChI=1S/C37H53N5O7S/c1-3
    6(2,3)41-34(45)30-20-26-1
    5-10-11-16-27(26)22-42(30
    )23-31(43)29(19-25-13-8-7
    -9-14-25)39-35(46)33(37(4
    ,5)50(6,47)48)40-32(44)24
    -49-28-17-12-18-38-21-28/
    h7-9,12-14,17-18,21,26-27
    ,29-30,33H,10-11,15-16,19
    -20,22-24H2,1-6H3,(H,39,4
    6)(H,40,44)(H,41,45)/t26-
    ,27+,29-,30-,33+/m0/s1;
    NHCWVIKQVTUOGE-HAMVXVSQSA-N    		 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2
    C[N@]1CC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](
    C(C)(C)S(=O)(=O)C)NC(=O)COc4cccnc4; CC(C
    )(C)NC(=O)C1CC2CCCCC2CN1CC(=O)C(Cc3ccccc
    3)NC(=O)C(C(C)(C)S(=O)(=O)C)NC(=O)COc4cc
    cnc4; CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[
    C@@H]2CN1CC(=O)[C@H](Cc3ccccc3)NC(=O)[C@
    @H](NC(=O)COc4cccnc4)C(C)(C)[S](C)(=O)=O
    ; O=S(=O)(C)C(C)(C)C(NC(=O)COc1cccnc1)C(
    =O)NC(C(=O)CN3C(C(=O)NC(C)(C)C)CC2CCCCC2
    C3)Cc4ccccc4; CC(C)(C)NC(=O)[CH]1C[CH]2C
    CCC[CH]2CN1CC(=O)[CH](Cc3ccccc3)NC(=O)[C
    H](NC(=O)COc4cccnc4)C(C)(C)[S](C)(=O)=O    		 (3S,4AS,8AS)-N-(TERT-BUTYL)-2-[(3S)-3-({3-(METHYLSULFONYL)-N-[(PYRIDIN-3-YLOXY)ACETYL]-L-VALYL}AMINO)-2-OXO-4-PHENYLBUTYL]DECAHYDROISOQUINOLINE-3-CARBOXAMIDE
    39897
    RO2
    ZINC000006028414    		 0 C24 H23 N7 O InChI=1S/C24H23N7O/c1-30-
    9-11-31(12-10-30)21-8-7-1
    9-24(28-21)29-23(26-19)16
    -5-6-18-20(14-16)27-22(25
    -18)15-3-2-4-17(32)13-15/
    h2-8,13-14,32H,9-12H2,1H3
    ,(H,25,27)(H,26,28,29);
    VDFACTPXXYZXTP-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc3c(n2)nc([nH]3)c4ccc5c(c
    4)[nH]c(n5)c6cccc(c6)O; n2c(N1CCN(C)CC1)
    ccc3nc(nc23)c6ccc5nc(c4cccc(O)c4)nc5c6;
    CN1CCN(CC1)c2ccc3[nH]c(nc3n2)c4ccc5nc([n
    H]c5c4)c6cccc(O)c6    		 3-[5-[5-(4-METHYL-PIPERAZIN-1-YL)-1H-IMIDAZO[4,5-B]PYRIDIN-2-YL]-BENZIMIDAZOL-2-YL]-PHENOL;
    META-OH(N) HOECHST
    39898
    RO3
    CHEMBL595067
    ZINC000045339707    		 9 C11 H10 Br N3 O3 S2 InChI=1S/C11H10BrN3O3S2/c
    1-7-2-4-8(5-3-7)20(17,18)
    15-10(16)14-11-13-6-9(12)
    19-11/h2-6H,1H3,(H2,13,14
    ,15,16);
    XFLQMYNYRPUILJ-UHFFFAOYSA-N    		 Cc1ccc(cc1)[S](=O)(=O)NC(=O)N=C2NC=C(Br)
    S2; BrC=2S/C(=N\C(=O)NS(=O)(=O)c1ccc(cc1
    )C)NC=2; Cc1ccc(cc1)S(=O)(=O)NC(=O)N=C2N
    C=C(S2)Br    		 N-{[(2Z)-5-BROMO-1,3-THIAZOL-2(3H)-YLIDENE]CARBAMOYL}-4-METHYLBENZENESULFONAMIDE
    39899
    RO4
    CHEMBL92608
    DB08482
    ZINC000003801503    		 1 C19 H35 N3 O6 InChI=1S/C19H35N3O6/c1-7-
    28-19(26)13(6)20-18(25)15
    (9-12(4)5)21-17(24)14(8-1
    1(2)3)10-16(23)22-27/h11-
    15,27H,7-10H2,1-6H3,(H,20
    ,25)(H,21,24)(H,22,23)/t1
    3-,14+,15-/m0/s1;
    XKRONJXEXGFBRZ-ZNMIVQPWSA-N    		 CCOC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)
    C)CC(=O)NO; CCOC(=O)[C@H](C)NC(=O)[C@H](
    CC(C)C)NC(=O)[C@H](CC(C)C)CC(=O)NO; O=C(
    NO)CC(C(=O)NC(C(=O)NC(C(=O)OCC)C)CC(C)C)
    CC(C)C; CCOC(=O)[CH](C)NC(=O)[CH](CC(C)C
    )NC(=O)[CH](CC(C)C)CC(=O)NO    		 [[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL-LEUCINYL]-ALANINE ETHYL ESTER
    39900
    RO5
    CHEMBL589137
    ZINC000045339545    		 8 C12 H12 Br N3 O3 S2 InChI=1S/C12H12BrN3O3S2/c
    1-2-8-4-3-5-9(6-8)21(18,1
    9)16-11(17)15-12-14-7-10(
    13)20-12/h3-7H,2H2,1H3,(H
    2,14,15,16,17);
    CDARLLLKPJHKBU-UHFFFAOYSA-N    		 CCc1cccc(c1)S(=O)(=O)NC(=O)Nc2ncc(s2)Br;
    CCc1cccc(c1)[S](=O)(=O)NC(=O)Nc2sc(Br)c
    n2; Brc1sc(nc1)NC(=O)NS(=O)(=O)c2cccc(c2
    )CC    		 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-ethylbenzenesulfonamide
    39901
    RO6
    CHEMBL1235713
    ZINC000149960964    		 1 C18 H20 Cl N5 O2 InChI=1S/C18H20ClN5O2/c19
    -14-3-1-2-4-15(14)24-10-1
    1-9-20-17(22-16(11)23-18(
    24)26)21-12-5-7-13(25)8-6
    -12/h1-4,9,12-13,25H,5-8,
    10H2,(H2,20,21,22,23,26)/
    t12-,13-;
    NSHBSERFNQQOCC-JOCQHMNTSA-N    		 O[C@@H]1CC[C@H](CC1)Nc2ncc3CN(C(=O)Nc3n2
    )c4ccccc4Cl; Clc1ccccc1N3C(=O)Nc2nc(ncc2
    C3)NC4CCC(O)CC4; c1ccc(c(c1)N2Cc3cnc(nc3
    NC2=O)NC4CCC(CC4)O)Cl; O[CH]1CC[CH](CC1)
    Nc2ncc3CN(C(=O)Nc3n2)c4ccccc4Cl    		 3-(2-chlorophenyl)-7-[(trans-4-hydroxycyclohexyl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
    39902
    RO7
    CHEMBL519504
    DB08915
    ZINC000049573657    		 2 C24 H23 N O5 S InChI=1S/C24H23NO5S/c1-15
    -19(25-23(30-15)16-6-4-3-
    5-7-16)10-12-29-20-9-8-17
    (14-21(28-2)24(26)27)22-1
    8(20)11-13-31-22/h3-9,11,
    13,21H,10,12,14H2,1-2H3,(
    H,26,27)/t21-/m0/s1;
    DAYKLWSKQJBGCS-NRFANRHFSA-N    		 Cc1c(nc(o1)c2ccccc2)CCOc3ccc(c4c3ccs4)C[
    C@@H](C(=O)O)OC; O=C(O)C(OC)Cc4ccc(OCCc1
    nc(oc1C)c2ccccc2)c3c4scc3; CO[CH](Cc1ccc
    (OCCc2nc(oc2C)c3ccccc3)c4ccsc14)C(O)=O;
    Cc1c(nc(o1)c2ccccc2)CCOc3ccc(c4c3ccs4)CC
    (C(=O)O)OC; CO[C@@H](Cc1ccc(OCCc2nc(oc2C
    )c3ccccc3)c4ccsc14)C(O)=O    		 (2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid
    39903
    RO8
    CHEMBL595149
    ZINC000045348530    		 8 C10 H7 Br Cl N3 O3 S2 InChI=1S/C10H7BrClN3O3S2/
    c11-8-5-13-10(19-8)14-9(1
    6)15-20(17,18)7-3-1-2-6(1
    2)4-7/h1-5H,(H2,13,14,15,
    16);
    VRHXEPNJEQXSSS-UHFFFAOYSA-N    		 Clc1cccc(c1)[S](=O)(=O)NC(=O)N=C2NC=C(Br
    )S2; c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)N=C2NC
    =C(S2)Br; c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)/
    N=C\2/NC=C(S2)Br; BrC=2S/C(=N\C(=O)NS(=O
    )(=O)c1cccc(Cl)c1)NC=2    		 N-{[(2Z)-5-bromo-1,3-thiazol-2(3H)-ylidene]carbamoyl}-3-chlorobenzenesulfonamide;
    RO5062408
    39904
    RO9
    ZINC000098209371    		 1 C20 H18 N4 O InChI=1S/C20H18N4O/c1-13-
    10-19(24-23-13)21-18-12-1
    4-6-3-4-9-17(14)20(22-18)
    15-7-5-8-16(11-15)25-2/h3
    -12H,1-2H3,(H2,21,22,23,2
    4);
    IREPAVPIORVYOI-UHFFFAOYSA-N    		 COc1cccc(c1)c2nc(Nc3cc(C)[nH]n3)cc4ccccc
    24; n2c(c1cccc(OC)c1)c4c(cc2Nc3nnc(c3)C)
    cccc4; Cc1cc(n[nH]1)Nc2cc3ccccc3c(n2)c4c
    ccc(c4)OC    		 1-(3-methoxyphenyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-3-amine
    39905
    ROA
    CHEMBL324842
    DB16865
    ZINC000000899870    		 11 C18 H16 O8 InChI=1S/C18H16O8/c19-12-
    4-1-10(7-14(12)21)3-6-17(
    23)26-16(18(24)25)9-11-2-
    5-13(20)15(22)8-11/h1-8,1
    6,19-22H,9H2,(H,24,25)/b6
    -3+/t16-/m1/s1;
    DOUMFZQKYFQNTF-WUTVXBCWSA-N    		 O=C(O)C(OC(=O)\C=C\c1ccc(O)c(O)c1)Cc2cc(
    O)c(O)cc2; c1cc(c(cc1C[C@H](C(=O)O)OC(=O
    )/C=C/c2ccc(c(c2)O)O)O)O; OC(=O)[CH](Cc1
    ccc(O)c(O)c1)OC(=O)C=Cc2ccc(O)c(O)c2; OC
    (=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2
    ccc(O)c(O)c2; c1cc(c(cc1CC(C(=O)O)OC(=O)
    C=Cc2ccc(c(c2)O)O)O)O    		 (2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid;
    Rosmarinic acid
    39906
    ROB    		 0 C5 H11 O7 P InChI=1/C5H11O7P/c6-3-1-1
    1-4(5(3)7)2-12-13(8,9)10/
    h3-7H,1-2H2,(H2,8,9,10)/t
    3-,4+,5+/m0/s1/f/h8-9H;
    CYZZKTRFOOKUMT-JGQNVVOSDK    		 O[C@H]1CO[C@H](CO[P](O)(O)=O)[C@@H]1O; O
    =P(OCC1OCC(O)C1O)(O)O; O[CH]1CO[CH](CO[P
    ](O)(O)=O)[CH]1O; C1C(C(C(O1)COP(=O)(O)O
    )O)O; C1[C@@H]([C@H]([C@H](O1)COP(=O)(O)
    O)O)O    		 1-DEOXY-RIBOFURANOSE-5'-PHOSPHATE
    39907
    ROC
    CHEMBL114
    DB01232
    ZINC000003914596    		 65 C38 H50 N6 O5 InChI=1S/C38H50N6O5/c1-38
    (2,3)43-37(49)32-20-26-14
    -7-8-15-27(26)22-44(32)23
    -33(45)30(19-24-11-5-4-6-
    12-24)41-36(48)31(21-34(3
    9)46)42-35(47)29-18-17-25
    -13-9-10-16-28(25)40-29/h
    4-6,9-13,16-18,26-27,30-3
    3,45H,7-8,14-15,19-23H2,1
    -3H3,(H2,39,46)(H,41,48)(
    H,42,47)(H,43,49)/t26-,27
    +,30-,31-,32-,33+/m0/s1;
    QWAXKHKRTORLEM-UGJKXSETSA-N    		 O=C(N)CC(NC(=O)c1nc2c(cc1)cccc2)C(=O)NC(
    Cc3ccccc3)C(O)CN5C(C(=O)NC(C)(C)C)CC4C(C
    CCC4)C5; CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CC
    CC[C@@H]2C[N@]1C[C@H]([C@H](Cc3ccccc3)NC
    (=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4)O
    ; CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(Cc3cc
    ccc3)NC(=O)C(CC(=O)N)NC(=O)c4ccc5ccccc5n
    4)O; CC(C)(C)NC(=O)[CH]1C[CH]2CCCC[CH]2C
    N1C[CH](O)[CH](Cc3ccccc3)NC(=O)[CH](CC(N
    )=O)NC(=O)c4ccc5ccccc5n4; CC(C)(C)NC(=O)
    [C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[
    C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O
    )c4ccc5ccccc5n4    		 (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide;
    Fortovase;
    SAQUINAVIR;
    RO 31-8959
    39908
    ROD
    CHEMBL3990765
    ZINC000095920812    		 2 C14 H11 F3 N2 O4 InChI=1S/C14H11F3N2O4/c15
    -14(16,17)9-4-2-1-3-7(9)5
    -6-8-10(12(21)22)18-13(23
    )19-11(8)20/h1-4H,5-6H2,(
    H,21,22)(H2,18,19,20,23);
    AWIYFELWZKLJAG-UHFFFAOYSA-N    		 c1ccc(c(c1)CCC2=C(NC(=O)NC2=O)C(=O)O)C(F
    )(F)F; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc
    c2C(F)(F)F; OC(=O)C1=C(CCc2ccccc2C(F)(F)
    F)C(=O)NC(=O)N1    		 2,6-dioxo-5-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    39909
    ROE
    CHEMBL3990079
    ZINC000095921336    		 2 C18 H16 N2 O5 InChI=1S/C18H16N2O5/c1-25
    -13-6-5-11-8-10(2-4-12(11
    )9-13)3-7-14-15(17(22)23)
    19-18(24)20-16(14)21/h2,4
    -6,8-9H,3,7H2,1H3,(H,22,2
    3)(H2,19,20,21,24);
    ZJUCWZAIRHXMFM-UHFFFAOYSA-N    		 COc1ccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc
    2c1; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc
    (OC)cc2cc3; COc1ccc2cc(ccc2c1)CCC3=C(NC(
    =O)NC3=O)C(=O)O    		 5-[2-(6-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    39910
    ROF
    CHEMBL193240
    DB01656
    ZINC000000592419    		 8 C17 H14 Cl2 F2 N2 O3 InChI=1S/C17H14Cl2F2N2O3/
    c18-11-6-22-7-12(19)15(11
    )23-16(24)10-3-4-13(26-17
    (20)21)14(5-10)25-8-9-1-2
    -9/h3-7,9,17H,1-2,8H2,(H,
    22,23,24);
    MNDBXUUTURYVHR-UHFFFAOYSA-N    		 FC(F)Oc1ccc(cc1OCC2CC2)C(=O)Nc3c(Cl)cncc
    3Cl; c1cc(c(cc1C(=O)Nc2c(cncc2Cl)Cl)OCC3
    CC3)OC(F)F; Clc3c(NC(=O)c2ccc(OC(F)F)c(O
    CC1CC1)c2)c(Cl)cnc3    		 3-(CYCLOPROPYLMETHOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-(DIFLUOROMETHOXY)BENZAMIDE;
    ROFLUMILAST
    39911
    ROG    		 1 C17 H24 N4 S2 InChI=1S/C17H24N4S2/c1-21
    -8-4-5-11(9-21)10-22-17-1
    9-15(18)14-12-6-2-3-7-13(
    12)23-16(14)20-17/h11H,2-
    10H2,1H3,(H2,18,19,20)/t1
    1-/m0/s1;
    JTFCZCDNOWUZNN-NSHDSACASA-N    		 CN1CCC[CH](CSc2nc(N)c3c(sc4CCCCc34)n2)C1
    ; CN1CCCC(C1)CSc2nc(c3c4c(sc3n2)CCCC4)N;
    CN1CCC[C@@H](C1)CSc2nc(c3c4c(sc3n2)CCCC
    4)N; CN1CCC[C@H](CSc2nc(N)c3c(sc4CCCCc34
    )n2)C1; C1CCC(CN1C)CSc2nc(c3c(n2)sc4c3CC
    CC4)N    		 2-({[(3S)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
    39912
    ROI
    DB02278
    ZINC000012501824    		 2 C8 H11 N5 O2 InChI=1S/C8H11N5O2/c1-8(2
    )6(15)10-3-4(13-8)11-7(9)
    12-5(3)14/h1-2H3,(H,10,15
    )(H4,9,11,12,13,14);
    JMLQSLXEUWNWFI-UHFFFAOYSA-N    		 CC1(C(=NC2=C(N1)N=C(NC2=O)N)O)C; CC1(C)N
    C2=C(N=C1O)C(=O)NC(=N2)N; O=C1C=2N=C(O)C
    (NC=2N=C(N1)N)(C)C    		 7,8-DIHYDRO-7,7-DIMETHYL-6-HYDROXYPTERIN
    39913
    ROJ    		 2 C15 H22 Cl N5 O12 P2 InChI=1S/C15H22ClN5O12P2/
    c16-6-1-29-7(10(6)22)2-30
    -34(25,26)33-35(27,28)31-
    3-8-11(23)12(24)15(32-8)2
    1-5-20-9-13(17)18-4-19-14
    (9)21/h4-8,10-12,15,22-24
    H,1-3H2,(H,25,26)(H,27,28
    )(H2,17,18,19)/t6-,7-,8-,
    10+,11-,12-,15-/m1/s1;
    JYKQNUHEQVWWJW-WFCIOUKESA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC4C(C(CO4)Cl)O)O)O)N; Nc1ncnc2
    n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=
    O)OC[CH]4OC[CH](Cl)[CH]4O)[CH](O)[CH]3O;
    C1(COC(C1O)COP(OP(O)(=O)OCC2C(C(C(O2)n3
    c4c(nc3)c(N)ncn4)O)O)(=O)O)Cl; Nc1ncnc2n
    (cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)
    (=O)OC[C@H]4OC[C@@H](Cl)[C@@H]4O)[C@@H](
    O)[C@H]3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H
    ]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[
    C@@H]4[C@H]([C@@H](CO4)Cl)O)O)O)N    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R})-4-chloranyl-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate
    39914
    ROK
    CHEMBL497689
    DB08484
    ZINC000038990438    		 8 C9 H13 N3 O3 S2 InChI=1S/C9H13N3O3S2/c10-
    7-1-3-8(4-2-7)17(14,15)12
    -9(13)11-5-6-16/h1-4,16H,
    5-6,10H2,(H2,11,12,13);
    LHVDNDIAMJOEKH-UHFFFAOYSA-N    		 c1cc(ccc1N)S(=O)(=O)NC(=O)NCCS; Nc1ccc(c
    c1)[S](=O)(=O)NC(=O)NCCS; O=S(=O)(c1ccc(
    N)cc1)NC(=O)NCCS    		 4-AMINO-N-[(2-SULFANYLETHYL)CARBAMOYL]BENZENESULFONAMIDE
    39915
    ROL
    CHEMBL430893
    DB04149
    ZINC000000004982    		 26 C16 H21 N O3 InChI=1S/C16H21NO3/c1-19-
    14-7-6-11(12-9-16(18)17-1
    0-12)8-15(14)20-13-4-2-3-
    5-13/h6-8,12-13H,2-5,9-10
    H2,1H3,(H,17,18)/t12-/m0/
    s1;
    HJORMJIFDVBMOB-LBPRGKRZSA-N    		 COc1ccc(cc1OC2CCCC2)[C@@H]3CNC(=O)C3; CO
    c1ccc(cc1OC2CCCC2)C3CC(=O)NC3; COc1ccc(c
    c1OC2CCCC2)[C@H]3CC(=O)NC3; COc1ccc(cc1O
    C2CCCC2)[CH]3CNC(=O)C3; O=C3NCC(c2cc(OC1
    CCCC1)c(OC)cc2)C3    		 ROLIPRAM;
    (4R)-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]-2-PYRROLIDINONE
    39916
    ROM
    DB03933    		 1 C43 H45 Cl N3 O13 InChI=1S/C43H44ClN3O13/c1
    -19-39(52)46-33-25(15-22(
    54-6)16-30(33)56-19)40(53
    )57-31-18-55-32(49)17-28(
    45)21-13-27(44)36(29(48)1
    4-21)58-38-23-10-9-20(31)
    12-24(23)26-8-7-11-43(26,
    38)60-41-35(51)34(50)37(4
    7(4)5)42(2,3)59-41/h7-16,
    28,31,34-35,37-38,41,48,5
    0-51H,1,17-18,45H2,2-6H3,
    (H,46,52)/p+1/t28-,31-,34
    -,35+,37-,38+,41-,43+/m0/
    s1;
    SAWXMTQYIIZWNU-RGEBLUSTSA-O    		 CC1(C(C(C(C(O1)OC23C=CC=C2c4cc5ccc4C3Oc6
    c(cc(cc6Cl)C(CC(=O)OCC5OC(=O)c7cc(cc8c7N
    C(=O)C(=C)O8)OC)[NH3+])O)O)O)N(C)C)C; CO
    c1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[CH]3COC(=
    O)C[CH]([NH3+])c4cc(O)c(O[CH]5c6ccc3cc6C
    7=CC=C[C]57O[CH]8OC(C)(C)[CH]([CH](O)[CH
    ]8O)N(C)C)c(Cl)c4; COc1cc2OC(=C)C(=O)Nc2
    c(c1)C(=O)O[C@H]3COC(=O)C[C@H]([NH3+])c4
    cc(O)c(O[C@@H]5c6ccc3cc6C7=CC=C[C@]57O[C
    @@H]8OC(C)(C)[C@H]([C@@H](O)[C@H]8O)N(C)
    C)c(Cl)c4; CC1([C@H]([C@H]([C@H]([C@@H](
    O1)O[C@]23C=CC=C2c4cc5ccc4[C@H]3Oc6c(cc(
    cc6Cl)[C@H](CC(=O)OC[C@@H]5OC(=O)c7cc(cc
    8c7NC(=O)C(=C)O8)OC)[NH3+])O)O)O)N(C)C)C
    ; O=C2C(\Oc1cc(OC)cc(c1N2)C(=O)OC6c8cc7C
    4=CC=CC4(OC3OC(C(N(C)C)C(O)C3O)(C)C)C(Oc
    5c(O)cc(cc5Cl)C([NH3+])CC(=O)OC6)c7cc8)=
    C    		 C-1027 AROMATIZED CHROMOPHORE
    39917
    RON
    CHEMBL55612
    DB04185    		 0 C5 H11 N O2 InChI=1/C5H11NO2/c1-2-3-4
    (6)5(7)8/h4H,2-3,6H2,1H3,
    (H,7,8)/t4-/m0/s1/f/h7H;
    SNDPXSYFESPGGJ-XWEZEGGSDX    		 CCC[CH](N)C(O)=O; CCC[C@H](N)C(O)=O; CCC
    [C@@H](C(=O)O)N; O=C(O)C(N)CCC; CCCC(C(=
    O)O)N    		 NORVALINE
    39918
    ROO    		 1 C17 H14 N4 O3 InChI=1S/C17H14N4O3/c1-9-
    12(17(22)23)6-10(24-9)7-1
    8-15-14-11-4-2-3-5-13(11)
    21-16(14)20-8-19-15/h2-6,
    8H,7H2,1H3,(H,22,23)(H2,1
    8,19,20,21);
    XCWBRJUZKURZCA-UHFFFAOYSA-N    		 OC(=O)c1cc(CNc2ncnc3[NH]c4ccccc4c32)oc1C
    ; Cc1c(cc(o1)CNc2c3c4ccccc4[nH]c3ncn2)C(
    =O)O; Cc1oc(CNc2ncnc3[nH]c4ccccc4c23)cc1
    C(O)=O    		 2-methyl-5-{[(9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}furan-3-carboxylic acid
    39919
    ROP
    CHEMBL1235716
    DB04161
    ZINC000001670847    		 16 C3 H7 N O InChI=1S/C3H7NO/c1-2-3(4)
    5/h2H2,1H3,(H2,4,5);
    QLNJFJADRCOGBJ-UHFFFAOYSA-N    		 O=C(N)CC; CCC(=O)N; CCC(N)=O PROPIONAMIDE
    39920
    ROQ    		 3 C6 H8 O5 InChI=1S/C6H8O5/c1-3(2-4(
    7)8)5(9)6(10)11/h3H,2H2,1
    H3,(H,7,8)(H,10,11)/t3-/m
    0/s1;
    BJQIUPTURRAODO-VKHMYHEASA-N    		 C[CH](CC(O)=O)C(=O)C(O)=O; C[C@@H](CC(O)
    =O)C(=O)C(O)=O; CC(CC(=O)O)C(=O)C(=O)O;
    C[C@@H](CC(=O)O)C(=O)C(=O)O    		 (3~{S})-3-methyl-2-oxidanylidene-pentanedioic acid
    39921
    ROR
    ZINC000002531049    		 3 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-/m1/s1;
    PYMYPHUHKUWMLA-MROZADKFSA-N    		 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; OC[C@H](O)[C@H](O)[C@H](O)C=O; C(C(C(
    C(C=O)O)O)O)O    		 L-ribose
    39922
    ROS
    CHEMBL1235717
    ZINC000008577555    		 0 C23 H23 N2 O InChI=1S/C23H23N2O/c1-24(
    2)17-10-12-19-21(14-17)26
    -22-15-18(25(3)4)11-13-20
    (22)23(19)16-8-6-5-7-9-16
    /h5-15H,1-4H3/q+1;
    NGSXFKKYKWBNPO-UHFFFAOYSA-N    		 O2c1cc(ccc1C(=C3C2=CC(=[N+](/C)C)\C=C3)c
    4ccccc4)N(C)C; CN(C)c1ccc2c(c1)OC3=CC(=[
    N+](C)C)C=CC3=C2c4ccccc4; CN(C)c1ccc2c(O
    C3=CC(C=CC3=C2c4ccccc4)=[N+](C)C)c1    		 N,N'-TETRAMETHYL-ROSAMINE;
    (6-DIMETHYLAMINO-9-PHENYL-XANTHEN-3-YLIDENE)-DIMETHYL-AMMONIUM
    39923
    ROU
    CHEMBL3990077
    ZINC000095920648    		 2 C15 H10 F6 N2 O4 InChI=1S/C15H10F6N2O4/c16
    -14(17,18)7-3-6(4-8(5-7)1
    5(19,20)21)1-2-9-10(12(25
    )26)22-13(27)23-11(9)24/h
    3-5H,1-2H2,(H,25,26)(H2,2
    2,23,24,27);
    STCWNIVPPBDNGW-UHFFFAOYSA-N    		 OC(=O)C1=C(CCc2cc(cc(c2)C(F)(F)F)C(F)(F)
    F)C(=O)NC(=O)N1; O=C1NC(C(=O)O)=C(C(=O)N
    1)CCc2cc(cc(c2)C(F)(F)F)C(F)(F)F; c1c(cc
    (cc1C(F)(F)F)C(F)(F)F)CCC2=C(NC(=O)NC2=O
    )C(=O)O    		 5-{2-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    39924
    ROV
    CHEMBL46423
    DB16254    		 8 C27 H39 N3 O InChI=1S/C27H39N3O/c1-19(
    2)23-10-9-11-24(20(3)4)25
    (23)29-26(31)28-18-27(16-
    7-8-17-27)21-12-14-22(15-
    13-21)30(5)6/h9-15,19-20H
    ,7-8,16-18H2,1-6H3,(H2,28
    ,29,31);
    PKKNCEXEVUFFFI-UHFFFAOYSA-N    		 CC(C)c1cccc(c1NC(=O)NCC2(CCCC2)c3ccc(cc3
    )N(C)C)C(C)C; C(C)(C)c1c(c(C(C)C)ccc1)NC
    (=O)NCC2(CCCC2)c3ccc(cc3)N(C)C; CC(C)c1c
    ccc(C(C)C)c1NC(=O)NCC2(CCCC2)c3ccc(cc3)N
    (C)C    		 nevanimibe;
    N-({1-[4-(dimethylamino)phenyl]cyclopentyl}methyl)-N'-[2,6-di(propan-2-yl)phenyl]urea
    39925
    ROX
    CHEMBL1214185
    ZINC000096006016    		 0 C41 H76 N2 O15 InChI=1S/C41H76N2O15/c1-1
    5-29-41(10,49)34(45)24(4)
    31(42-53-21-52-17-16-50-1
    3)22(2)19-39(8,48)36(58-3
    8-32(44)28(43(11)12)18-23
    (3)54-38)25(5)33(26(6)37(
    47)56-29)57-30-20-40(9,51
    -14)35(46)27(7)55-30/h22-
    30,32-36,38,44-46,48-49H,
    15-21H2,1-14H3/b42-31+/t2
    2-,23-,24+,25+,26-,27+,28
    +,29-,30+,32-,33+,34-,35+
    ,36-,38+,39-,40-,41-/m1/s
    1;
    RXZBMPWDPOLZGW-XMRMVWPWSA-N    		 CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(O
    C)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[C
    H](C)C[CH]([CH]3O)N(C)C)[C](C)(O)C[CH](C
    )C(=NOCOCCOC)[CH](C)[CH](O)[C]1(C)O; CCC
    1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)
    C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)
    C)N(C)C)O)(C)O)C)C)O)(C)O; CC[C@@H]1[C@@
    ]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C
    @@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)
    O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)
    C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)
    O)(C)O)C)C)O)(C)O; CC[C@H]1OC(=O)[C@H](C
    )[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@
    H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)
    C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](
    C)C(=N\OCOCCOC)/[C@H](C)[C@@H](O)[C@]1(C
    )O; O=C3OC(CC)C(O)(C)C(O)C(\C(=N\OCOCCOC
    )C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1O)C(C(
    OC2OC(C(O)C(OC)(C2)C)C)C3C)C)C    		 ROXITHROMYCIN
    39926
    ROY    		 1 C17 H20 Cl2 N4 O InChI=1S/C17H20Cl2N4O/c18
    -11-7-12(16(20)24)22-17-1
    3(11)14(19)15(10-1-2-10)2
    3(17)8-9-3-5-21-6-4-9/h7,
    9-10,21H,1-6,8H2,(H2,20,2
    4);
    LYLJXIKZRAZYFB-UHFFFAOYSA-N    		 c1c(c2c(c(n(c2nc1C(=O)N)CC3CCNCC3)C4CC4)
    Cl)Cl; C1C(C1)c2n(c3c(c2Cl)c(Cl)cc(n3)C(
    =O)N)CC4CCNCC4; NC(=O)c1cc(Cl)c2c(Cl)c(C
    3CC3)n(CC4CCNCC4)c2n1    		 3,4-dichloro-2-cyclopropyl-1-[(piperidin-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
    39927
    ROZ    		 1 C18 H14 Cl N3 O2 InChI=1S/C18H14ClN3O2/c19
    -14-3-1-2-11(6-14)7-17(23
    )22-16-10-21-9-13-5-4-12(
    18(20)24)8-15(13)16/h1-6,
    8-10H,7H2,(H2,20,24)(H,22
    ,23);
    IODVSEDZYFGXPU-UHFFFAOYSA-N    		 Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)C(N)=
    O; c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cc(cc3)
    C(=O)N; NC(=O)c1ccc2cncc(NC(=O)Cc3cccc(C
    l)c3)c2c1    		 4-[2-(3-chlorophenyl)acetamido]isoquinoline-6-carboxamide
    39928
    RP0    		 1 C13 H10 Br N3 O4 S InChI=1S/C13H10BrN3O4S/c1
    -7-12(5-11(21-7)13(16)18)
    22(19,20)17-9-2-3-10(14)8
    (4-9)6-15/h2-5,17H,1H3,(H
    2,16,18);
    KCUXIGLONPMWPT-UHFFFAOYSA-N    		 Cc1c(cc(o1)C(=O)N)S(=O)(=O)Nc2ccc(c(c2)C
    #N)Br; Cc1oc(cc1[S](=O)(=O)Nc2ccc(Br)c(c
    2)C#N)C(N)=O; O=S(=O)(Nc1cc(C#N)c(Br)cc1
    )c1cc(oc1C)C(N)=O    		 4-[(4-bromo-3-cyanophenyl)sulfamoyl]-5-methylfuran-2-carboxamide
    39929
    RP1
    CHEMBL1235719
    DB01790
    ZINC000014806300    		 2 C10 H12 N5 O5 P S InChI=1S/C10H12N5O5PS/c11
    -8-5-9(13-2-12-8)15(3-14-
    5)10-6(16)7-4(19-10)1-18-
    21(17,22)20-7/h2-4,6-7,10
    ,16H,1H2,(H,17,22)(H2,11,
    12,13)/t4-,6-,7-,10-,21-/
    m1/s1;
    SMPNJFHAPJOHPP-PUHOFUEYSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@
    H](O3)CO[P@@](=S)(O4)O)O)N; S=P3(OCC4OC(
    n1c2ncnc(N)c2nc1)C(O)C4O3)O; Nc1ncnc2n(c
    nc12)[CH]3O[CH]4CO[P](O)(=S)O[CH]4[CH]3O
    ; c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=S)(O
    4)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4
    CO[P@@](O)(=S)O[C@H]4[C@H]3O    		 6-(6-AMINO-PURIN-9-YL)-2-THIOXO-TETRAHYDRO-2-FURO[3,2-D][1,3,2]DIOXAPHOSPHININE-2,7-DIOL;
    RP-ADENOSINE-3',5'-CYCLIC-MONOPHOSPHOROTHIOATE
    39930
    RP2    		 1 C10 H11 Br N5 O5 P S InChI=1S/C10H11BrN5O5PS/c
    11-10-15-4-7(12)13-2-14-8
    (4)16(10)9-5(17)6-3(20-9)
    1-19-22(18,23)21-6/h2-3,5
    -6,9,17H,1H2,(H,18,23)(H2
    ,12,13,14)/t3-,5-,6-,9-,2
    2-/m1/s1;
    RBORURQQJIQWBS-KVBUDSETSA-N    		 Nc1ncnc2n([C@@H]3O[C@@H]4CO[P@@](O)(=S)O
    [C@H]4[C@H]3O)c(Br)nc12; Brc2nc1c(ncnc1n
    2C4OC3COP(=S)(OC3C4O)O)N; Nc1ncnc2n([CH]
    3O[CH]4CO[P](O)(=S)O[CH]4[CH]3O)c(Br)nc1
    2; c1nc(c2c(n1)n(c(n2)Br)C3C(C4C(O3)COP(
    =S)(O4)O)O)N; c1nc(c2c(n1)n(c(n2)Br)[C@H
    ]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=S)(O4)O
    )O)N    		 (2R,4aR,6R,7R,7aS)-6-(6-amino-8-bromo-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-sulfide;
    8-Bromoadenosine-3',5'-cyclic monophosphorothioate
    39931
    RP3
    ZINC000033801661    		 2 C5 H11 O7 P InChI=1S/C5H11O7P/c6-4-1-
    3(12-5(4)7)2-11-13(8,9)10
    /h3-7H,1-2H2,(H2,8,9,10)/
    t3-,4+,5+/m0/s1;
    OOLHLHJSMUTTHE-VPENINKCSA-N    		 O[C@@H]1C[C@@H](CO[P](O)(O)=O)O[C@H]1O;
    C1[C@H](O[C@H]([C@@H]1O)O)COP(=O)(O)O; O
    P(O)(=O)OCC1OC(C(C1)O)O; O[CH]1C[CH](CO[
    P](O)(O)=O)O[CH]1O; C1C(OC(C1O)O)COP(=O)
    (O)O    		 3-deoxy-5-O-phosphono-beta-D-ribofuranose;
    3'-deoxy-D-ribofuranose-5'-phosphate;
    3-deoxy-5-O-phosphono-beta-D-ribose;
    3-deoxy-5-O-phosphono-D-ribose;
    3-deoxy-5-O-phosphono-ribose
    39932
    RP4
    DB08485
    ZINC000016051897    		 14 C19 H18 O5 S InChI=1S/C19H18O5S/c20-16
    -11-19(24,18(22)23)10-15(
    17(16)21)12-5-4-8-14(9-12
    )25-13-6-2-1-3-7-13/h1-10
    ,16-17,20-21,24H,11H2,(H,
    22,23)/t16-,17-,19+/m1/s1;
    QMNMNSINKIFYBV-LMMKCTJWSA-N    		 O=C(O)C3(O)C=C(c2cccc(Sc1ccccc1)c2)C(O)C
    (O)C3; c1ccc(cc1)Sc2cccc(c2)C3=C[C@](C[C
    @H]([C@@H]3O)O)(C(=O)O)O; c1ccc(cc1)Sc2c
    ccc(c2)C3=CC(CC(C3O)O)(C(=O)O)O; O[C@@H]
    1C[C@@](O)(C=C([C@H]1O)c2cccc(Sc3ccccc3)
    c2)C(O)=O; O[CH]1C[C](O)(C=C([CH]1O)c2cc
    cc(Sc3ccccc3)c2)C(O)=O    		 (1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYCLOHEX-2-ENE-1-CARBOXYLIC ACID
    39933
    RP5
    CHEMBL1235722
    DB04352
    ZINC000004228241    		 49 C5 H11 O8 P InChI=1S/C5H11O8P/c6-3-2(
    1-12-14(9,10)11)13-5(8)4(
    3)7/h2-8H,1H2,(H2,9,10,11
    )/t2-,3-,4-,5-/m1/s1;
    KTVPXOYAKDPRHY-TXICZTDVSA-N    		 O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O;
    C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)OP
    (=O)(O)O; C(C1C(C(C(O1)O)O)O)OP(=O)(O)O;
    O[C@@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[
    C@H]1O; O=P(O)(O)OCC1OC(O)C(O)C1O    		 5-O-phosphono-beta-D-ribofuranose;
    [(2R,3S,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE;
    5-O-phosphono-beta-D-ribose;
    5-O-phosphono-D-ribose;
    5-O-phosphono-ribose
    39934
    RP6
    CHEMBL1235723
    ZINC000058649677    		 1 C14 H21 N O8 InChI=1S/C14H21NO8/c1-3-4
    -7-10(19)9(15-6(2)17)13(1
    1(20)8(18)5-16)23-12(7)14
    (21)22/h3,8-11,13,16,18-2
    0H,1,4-5H2,2H3,(H,15,17)(
    H,21,22)/t8-,9-,10+,11-,1
    3-/m1/s1;
    OXBQHTTZDDRTNB-BZNQNGANSA-N    		 CC(=O)N[C@@H]1[C@@H](O)C(=C(O[C@H]1[C@H]
    (O)[C@H](O)CO)C(O)=O)CC=C; CC(=O)NC1C(C(
    =C(OC1C(C(CO)O)O)C(=O)O)CC=C)O; O=C(O)C=
    1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C=1C/C=C; C
    C(=O)N[C@@H]1[C@H](C(=C(O[C@H]1C([C@@H](
    CO)O)O)C(=O)O)CC=C)O; CC(=O)N[CH]1[CH](O
    )C(=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O)CC=C    		 5-acetamido-2,6-anhydro-3,5-dideoxy-3-prop-2-en-1-yl-D-glycero-D-galacto-non-2-enonic acid;
    5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-prop-2-en-1-yl-D-glycero-D-galacto-non-2-enonic acid
    39935
    RP7
    CHEMBL4743456    		 2 C6 H11 N O InChI=1S/C6H11NO/c1-7-4-2
    -3-6(8)5-7/h2-3,6,8H,4-5H
    2,1H3/t6-/m0/s1;
    GLDHZKQYHDFALD-LURJTMIESA-N    		 CN1CC=C[C@@H](C1)O; CN1CC=C[C@H](O)C1; C
    N1CC=C[CH](O)C1; CN1CC=CC(C1)O    		 (3S)-1-methyl-1,2,3,6-tetrahydropyridin-3-ol
    39936
    RP8
    ZINC000263620433    		 0 C10 H11 N3 InChI=1S/C10H11N3/c11-6-7
    -2-1-3-9-8(7)4-5-10(12)13
    -9/h1-5H,6,11H2,(H2,12,13
    );
    FRAGPLZAQYPMFF-UHFFFAOYSA-N    		 c1cc(c2ccc(nc2c1)N)CN; NCc1cccc2nc(N)ccc
    12; n1c(ccc2c(cccc12)CN)N    		 5-(aminomethyl)quinolin-2-amine
    39937
    RP9
    CHEMBL4558806
    ZINC000009304019    		 6 C16 H13 Br N4 O2 InChI=1S/C16H13BrN4O2/c17
    -11-5-6-14(18-9-11)20-15(
    22)7-8-21-10-19-13-4-2-1-
    3-12(13)16(21)23/h1-6,9-1
    0H,7-8H2,(H,18,20,22);
    FGODKUDXJWXULG-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)N(C=N2)CCC(=O)Nc3ccc(cn3
    )Br; Brc1ccc(NC(=O)CCN2C=Nc3ccccc3C2=O)n
    c1    		 ~{N}-(5-bromanylpyridin-2-yl)-3-(4-oxidanylidenequinazolin-3-yl)propanamide
    39938
    RPA    		 10 C46 H66 O7 InChI=1S/C46H66O7/c1-34(2
    )18-12-20-36(4)22-14-25-3
    8(6)27-16-30-40(32-47)29-
    11-10-19-35(3)21-13-23-37
    (5)24-15-26-39(7)28-17-31
    -46(8,9)53-45-44(51)43(50
    )42(49)41(33-48)52-45/h10
    -16,18-27,29-30,41-45,47-
    51H,17,28,31-33H2,1-9H3/b
    11-10+,20-12?,21-13+,24-1
    5+,25-14+,30-16+,35-19+,3
    6-22+,37-23+,38-27+,39-26
    +,40-29-/t41-,42-,43+,44-
    ,45+/m1/s1;
    KKQLCQBTEUVHBX-DSGXVNCLSA-N    		 CC(=CC=CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=
    C(C)C=CC=C(C)CCCC(C)(C)OC1C(C(C(C(O1)CO)
    O)O)O)CO)C)C)C; CC(C)=CC=CC(C)=CC=CC(C)=
    CC=CC(CO)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CC
    CC(C)(C)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH
    ]1O; CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C
    (CO)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/
    CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@
    H](O)[C@H]1O; O(C(CCCC(=C\C=C\C(=C\C=C\C
    (=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C=C(/
    C)C)C)C)CO)C)C)\C)(C)C)C1OC(C(O)C(O)C1O)
    CO; CC(=CC=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/
    C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(
    C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO
    )O)O)O)/CO)/C)/C)C    		 RHODOPINAL GLUCOSIDE
    39939
    RPB
    CHEMBL1173055
    DB12332
    ZINC000000025958    		 12 C19 H18 F N3 O InChI=1S/C19H18FN3O/c1-21
    -10-11-2-4-12(5-3-11)18-1
    4-6-7-22-19(24)15-8-13(20
    )9-16(23-18)17(14)15/h2-5
    ,8-9,21,23H,6-7,10H2,1H3,
    (H,22,24);
    HMABYWSNWIZPAG-UHFFFAOYSA-N    		 Fc4cc2c1c(nc(c1CCNC2=O)c3ccc(cc3)CNC)c4;
    CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2
    c34; CNCc1ccc(cc1)c2c3c4c(cc(cc4[nH]2)F)
    C(=O)NCC3    		 Rucaparib
    39940
    RPC    		 0 C9 H15 N3 O11 P2 InChI=1S/C9H15N3O11P2/c10
    -5-1-2-12(9(14)11-5)8-6(1
    3)7(23-25(18,19)20)4(22-8
    )3-21-24(15,16)17/h1-2,4,
    6-8,13H,3H2,(H2,10,11,14)
    (H2,15,16,17)(H2,18,19,20
    )/t4-,6-,7-,8-/m1/s1;
    MVGIITUCOOTSAP-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@
    H](O2)COP(=O)(O)O)OP(=O)(O)O)O; NC1=NC(=
    O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@
    @H](O[P](O)(O)=O)[C@H]2O; C1=CN(C(=O)N=C
    1N)C2C(C(C(O2)COP(=O)(O)O)OP(=O)(O)O)O;
    O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2
    OP(=O)(O)O; NC1=NC(=O)N(C=C1)[CH]2O[CH](
    CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]2O    		 cytidine 3',5'-bis(dihydrogen phosphate)
    39941
    RPD
    DB02666
    ZINC000031976939    		 1 C13 H22 N3 O13 P InChI=1S/C13H22N3O13P/c17
    -5-16(24)6(10(20)21)2-1-3
    -15-11(22)13(14-12(15)23)
    9(19)8(18)7(29-13)4-28-30
    (25,26)27/h6-9,17-19,24H,
    1-5H2,(H,14,23)(H,20,21)(
    H2,25,26,27)/t6-,7-,8-,9-
    ,13+/m1/s1;
    MAXSFYCTFIBEAR-OJMIUMIFSA-N    		 OCN(O)[C@H](CCCN1C(=O)N[C@@]2(O[C@H](CO[
    P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O)C(O)=O;
    OCN(O)[CH](CCCN1C(=O)N[C]2(O[CH](CO[P](
    O)(O)=O)[CH](O)[CH]2O)C1=O)C(O)=O; C(CC(
    C(=O)O)N(CO)O)CN1C(=O)C2(C(C(C(O2)COP(=O
    )(O)O)O)O)NC1=O; C(C[C@H](C(=O)O)[N@](CO
    )O)CN1C(=O)[C@@]2([C@@H]([C@@H]([C@H](O2
    )COP(=O)(O)O)O)O)NC1=O; O=C(O)C(N(O)CO)C
    CCN2C(=O)C1(OC(C(O)C1O)COP(=O)(O)O)NC2=O    		 (C8-R)-HYDANTOCIDIN 5'-PHOSPHATE;
    [8,9-DIHYDROXY-3-(4-CARBOXY-HYDROXY-HYDROXYMETHYL-AMINO-BUTYL)-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.4]NON-7-YLMETHYL] PHOSPHATE
    39942
    RPF
    CHEMBL434956
    ZINC000053267789    		 2 C31 H37 N3 O5 InChI=1S/C31H37N3O5/c1-36
    -30-8-3-2-6-24(30)21-37-1
    6-5-17-38-27-13-10-25(11-
    14-27)34-26(19-32-20-31(3
    4)35)22-39-28-12-9-23-7-4
    -15-33-29(23)18-28/h2-3,6
    ,8-14,18,26,32-33H,4-5,7,
    15-17,19-22H2,1H3/t26-/m0
    /s1;
    JXFXZCANEQOOHW-SANMLTNESA-N    		 COc1ccccc1COCCCOc2ccc(cc2)N3[C@@H](CNCC3
    =O)COc4ccc5CCCNc5c4; O=C5N(c2ccc(OCCCOCc
    1ccccc1OC)cc2)C(COc4ccc3c(NCCC3)c4)CNC5;
    COc1ccccc1COCCCOc2ccc(cc2)N3C(CNCC3=O)C
    Oc4ccc5c(c4)NCCC5; COc1ccccc1COCCCOc2ccc
    (cc2)N3[C@@H](CNCC3=O)COc4ccc5c(c4)NCCC5
    ; COc1ccccc1COCCCOc2ccc(cc2)N3[CH](CNCC3
    =O)COc4ccc5CCCNc5c4    		 1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,,3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE
    39943
    RPG
    CHEMBL1084644
    ZINC000004096507    		 2 C20 H32 O4 InChI=1S/C20H32O4/c1-2-3-
    6-9-17(21)14-12-16-13-15-
    19(22)18(16)10-7-4-5-8-11
    -20(23)24/h12-18,21H,2-11
    H2,1H3,(H,23,24)/b14-12+/
    t16-,17-,18+/m0/s1;
    BGKHCLZFGPIKKU-LDDQNKHRSA-N    		 CCCCCC(C=CC1C=CC(=O)C1CCCCCCC(=O)O)O; CC
    CCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCC
    CCCC(O)=O; CCCCC[C@@H](/C=C/[C@H]1C=CC(=
    O)[C@@H]1CCCCCCC(=O)O)O; CCCCC[CH](O)C=C
    [CH]1C=CC(=O)[CH]1CCCCCCC(O)=O    		 (13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid;
    PROSTAGLANDIN A1 (PGA1)
    39944
    RPH
    ZINC000033821507    		 0 C9 H15 N O2 InChI=1S/C9H15NO2/c11-5-7
    -3-6-1-2-8(12)4-9(6)10-7/
    h5-10,12H,1-4H2/t6-,7-,8+
    ,9-/m0/s1;
    KEECRFMFXJKBLP-MAUMQABQSA-N    		 C1CC(CC2C1CC(N2)C=O)O; C1C[C@H](C[C@H]2[
    C@@H]1C[C@H](N2)C=O)O; O[CH]1CC[CH]2C[CH
    ](N[CH]2C1)C=O; O=CC1NC2CC(O)CCC2C1; O[C
    @@H]1CC[C@H]2C[C@H](N[C@H]2C1)C=O    		 6-HYDROXO-OCTAHYDRO-INDOLE-2-CARBALDEHYDE
    39945
    RPI
    ZINC000001530092    		 8 C6 H15 N4 O5 P InChI=1S/C6H15N4O5P/c7-4(
    5(11)12)2-1-3-9-6(8)10-16
    (13,14)15/h4H,1-3,7H2,(H,
    11,12)(H5,8,9,10,13,14,15
    )/t4-/m0/s1;
    CCTIOCVIZPCTGO-BYPYZUCNSA-N    		 N[C@@H](CCCNC(=N)N[P](O)(O)=O)C(O)=O; [H
    ]/N=C(/NCCC[C@@H](C(=O)O)N)\NP(=O)(O)O;
    N[CH](CCCNC(=N)N[P](O)(O)=O)C(O)=O; C(CC
    (C(=O)O)N)CNC(=N)NP(=O)(O)O    		 phospho-arginine
    39946
    RPJ    		 2 C21 H18 F N3 O3 InChI=1S/C21H18FN3O3/c22-
    15-7-9-16(10-8-15)25-20(1
    8(13-24-25)21(26)27)28-11
    -3-4-14-12-23-19-6-2-1-5-
    17(14)19/h1-2,5-10,12-13,
    23H,3-4,11H2,(H,26,27);
    HECYVAQVQUQMCB-UHFFFAOYSA-N    		 c4cc(n1c(c(C(O)=O)cn1)OCCCc2cnc3ccccc23)
    ccc4F; c1ccc2c(c1)c(c[nH]2)CCCOc3c(cnn3c
    4ccc(cc4)F)C(=O)O; OC(=O)c1cnn(c2ccc(F)c
    c2)c1OCCCc3c[nH]c4ccccc34    		 1-(4-fluorophenyl)-5-[3-(1H-indol-3-yl)propoxy]-1H-pyrazole-4-carboxylic acid
    39947
    RPK    		 1 C19 H16 Cl N3 O2 InChI=1S/C19H16ClN3O2/c1-
    12(24)22-16-6-5-14-10-21-
    11-18(17(14)9-16)23-19(25
    )8-13-3-2-4-15(20)7-13/h2
    -7,9-11H,8H2,1H3,(H,22,24
    )(H,23,25);
    CKGZDMAYPZCRDY-UHFFFAOYSA-N    		 Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)NC(C)
    =O; CC(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c
    3)c2c1; CC(=O)Nc1ccc2cncc(c2c1)NC(=O)Cc3
    cccc(c3)Cl    		 N-(6-acetamidoisoquinolin-4-yl)-2-(3-chlorophenyl)acetamide
    39948
    RPL
    DB04460
    ZINC000033821508    		 1 C13 H22 N3 O13 P InChI=1S/C13H22N3O13P/c17
    -5-16(24)6(10(20)21)2-1-3
    -15-11(22)13(14-12(15)23)
    9(19)8(18)7(29-13)4-28-30
    (25,26)27/h6-9,17-19,24H,
    1-5H2,(H,14,23)(H,20,21)(
    H2,25,26,27)/t6-,7+,8+,9+
    ,13-/m0/s1;
    MAXSFYCTFIBEAR-FUIMDIGMSA-N    		 OCN(O)[C@@H](CCCN1C(=O)N[C@@]2(O[C@H](CO
    [P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O)C(O)=O
    ; OCN(O)[CH](CCCN1C(=O)N[C]2(O[CH](CO[P]
    (O)(O)=O)[CH](O)[CH]2O)C1=O)C(O)=O; C(CC
    (C(=O)O)N(CO)O)CN1C(=O)C2(C(C(C(O2)COP(=
    O)(O)O)O)O)NC1=O; C(C[C@@H](C(=O)O)[N@](
    CO)O)CN1C(=O)[C@@]2([C@@H]([C@@H]([C@H](
    O2)COP(=O)(O)O)O)O)NC1=O; O=C(O)C(N(O)CO
    )CCCN2C(=O)C1(OC(C(O)C1O)COP(=O)(O)O)NC2
    =O    		 (C8-S)-HYDANTOCIDIN 5'-PHOSPHATE;
    [8,9-DIHYDROXY-3-(4-CARBOXY-HYDROXY-HYDROXYMETHYL-AMINO-BUTYL)-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.4]NON-7-YLMETHYL] PHOSPHATE
    39949
    RPM    		 2 C22 H21 N3 O3 InChI=1S/C22H21N3O3/c1-15
    -9-10-20-18(12-15)16(13-2
    3-20)6-5-11-28-21-19(22(2
    6)27)14-24-25(21)17-7-3-2
    -4-8-17/h2-4,7-10,12-14,2
    3H,5-6,11H2,1H3,(H,26,27);
    MVRSNUITEJHBIY-UHFFFAOYSA-N    		 Cc1ccc2c(c1)c(c[nH]2)CCCOc3c(cnn3c4ccccc
    4)C(=O)O; Cc1ccc2[nH]cc(CCCOc3n(ncc3C(O)
    =O)c4ccccc4)c2c1; C(COc2n(c1ccccc1)ncc2C
    (O)=O)Cc4cnc3ccc(cc34)C    		 5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid
    39950
    RPN
    DB04472    		 4 C8 H8 N4 O3 InChI=1S/C8H8N4O3/c9-11-1
    0-5-8(13)6-1-3-7(4-2-6)12
    (14)15/h1-4,8,13H,5H2/t8-
    /m0/s1;
    DHEGJYKMZJGYGW-QMMMGPOBSA-N    		 O[C@@H](CN=[N+]=[N-])c1ccc(cc1)[N+]([O-]
    )=O; O[CH](CN=[N+]=[N-])c1ccc(cc1)[N+]([
    O-])=O; c1cc(ccc1C(CN=[N+]=[N-])O)[N+](=
    O)[O-]; c1cc(ccc1[C@H](CN=[N+]=[N-])O)[N
    +](=O)[O-]; [O-][N+](=O)c1ccc(cc1)C(O)C/
    N=[N+]=[N-]    		 (R)-1-PARA-NITRO-PHENYL-2-AZIDO-ETHANOL
    39951
    RPO
    ZINC000098209374    		 0 C30 H51 N5 O14 InChI=1S/C30H51N5O14/c31-
    7-14-20(39)21(40)17(34)28
    (44-14)48-26-16(9-37)46-3
    0(23(26)42)49-27-19(38)12
    (32)6-13(33)24(27)47-29-1
    8(35)22(41)25(15(8-36)45-
    29)43-10-11-4-2-1-3-5-11/
    h1-5,12-30,36-42H,6-10,31
    -35H2/t12-,13+,14+,15-,16
    -,17-,18-,19+,20-,21-,22-
    ,23-,24-,25-,26-,27-,28-,
    29-,30+/m1/s1;
    DRHDMQJFWDZMND-JCNXQQRHSA-N    		 NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H
    ](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H
    ]3O[C@H]4O[C@H](CO)[C@@H](OCc5ccccc5)[C@
    H](O)[C@H]4N)[C@@H]2O)[C@H](N)[C@@H](O)[
    C@@H]1O; NC[CH]1O[CH](O[CH]2[CH](CO)O[CH
    ](O[CH]3[CH](O)[CH](N)C[CH](N)[CH]3O[CH]
    4O[CH](CO)[CH](OCc5ccccc5)[CH](O)[CH]4N)
    [CH]2O)[CH](N)[CH](O)[CH]1O; O(C3C(OC2OC
    (CO)C(OCc1ccccc1)C(O)C2N)C(N)CC(N)C3O)C5
    OC(C(OC4OC(CN)C(O)C(O)C4N)C5O)CO; c1ccc(
    cc1)COC2C(OC(C(C2O)N)OC3C(CC(C(C3OC4C(C(
    C(O4)CO)OC5C(C(C(C(O5)CN)O)O)N)O)O)N)N)C
    O; c1ccc(cc1)CO[C@@H]2[C@H](O[C@@H]([C@@
    H]([C@H]2O)N)O[C@@H]3[C@H](C[C@H]([C@@H]
    ([C@H]3O[C@H]4[C@@H]([C@@H]([C@H](O4)CO)
    O[C@@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CN
    )O)O)N)O)O)N)N)CO    		 (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-4-O-benzyl-2-deoxy-alpha-D-glucopyranoside
    39952
    RPP
    DB02416
    ZINC000033821509    		 1 C10 H14 I N5 O4 InChI=1S/C10H14IN5O4/c11-
    7-4-8(12)13-2-14-9(4)16(1
    5-7)10-6(19)5(18)3(1-17)2
    0-10/h2-3,5-7,10,15,17-19
    H,1H2,(H2,12,13,14)/t3-,5
    -,6-,7+,10-/m1/s1;
    IPMOTTQXPAXTMS-CKVFBBIQSA-N    		 Nc1ncnc2N(N[C@H](I)c12)[C@@H]3O[C@H](CO)
    [C@@H](O)[C@H]3O; Nc1ncnc2N(N[CH](I)c12)
    [CH]3O[CH](CO)[CH](O)[CH]3O; c1nc(c2c(n1
    )N(NC2I)C3C(C(C(O3)CO)O)O)N; IC2c1c(ncnc
    1N(N2)C3OC(C(O)C3O)CO)N; c1nc(c2c(n1)N(N
    C2I)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)
    N    		 2-RIBOFURANOSYL-3-IODO-2,3-DIHYDRO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
    39953
    RPQ    		 1 C6 H10 N4 O3 InChI=1S/C6H10N4O3/c1-2-3
    (11)4(12)5(13)6-7-8-9-10(
    2)6/h2-5,11-13H,1H3/t2-,3
    -,4+,5+/m0/s1;
    RGTARVZVTUMUSY-QMKXCQHVSA-N    		 CC1C(C(C(c2n1nnn2)O)O)O; C[C@H]1[C@@H]([
    C@H]([C@H](c2n1nnn2)O)O)O; C[CH]1[CH](O)
    [CH](O)[CH](O)c2nnnn12; C[C@H]1[C@H](O)[
    C@@H](O)[C@@H](O)c2nnnn12    		 D-rhamnopyranose tetrazole
    39954
    RPR
    CHEMBL48046
    DB04424
    ZINC000003815583    		 2 C27 H30 N4 O3 InChI=1S/C27H30N4O3/c1-17
    (24(27(33)34-2)15-18-5-3-
    8-23(13-18)25(29)30)31-26
    (32)21-11-9-20(10-12-21)2
    2-7-4-6-19(14-22)16-28/h3
    -14,17,24H,15-16,28H2,1-2
    H3,(H3,29,30)(H,31,32)/t1
    7-,24-/m1/s1;
    XFKVLKLCLYJKNF-MZNJEOGPSA-N    		 CC(C(Cc1cccc(c1)C(=N)N)C(=O)OC)NC(=O)c2c
    cc(cc2)c3cccc(c3)CN; COC(=O)[C@H](Cc1ccc
    c(c1)C(N)=N)[C@@H](C)NC(=O)c2ccc(cc2)c3c
    ccc(CN)c3; C[C@H]([C@@H](Cc1cccc(c1)C(=N
    )N)C(=O)OC)NC(=O)c2ccc(cc2)c3cccc(c3)CN;
    COC(=O)[CH](Cc1cccc(c1)C(N)=N)[CH](C)NC
    (=O)c2ccc(cc2)c3cccc(CN)c3; O=C(OC)C(Cc1
    cc(C(=[N@H])N)ccc1)C(NC(=O)c3ccc(c2cccc(
    c2)CN)cc3)C    		 3-[(3'-AMINOMETHYL-BIPHENYL-4-CARBONYL)-AMINO]-2-(3-CARBAMIMIDOYL-BENZYL)-BUTYRIC ACID METHYL ESTER;
    RPR128515
    39955
    RPS    		 1 C20 H19 N2 O3 Ru S3 InChI=1S/C13H7N2O2.C6H12S
    3.CO.Ru/c16-12-9-5-4-8(7-
    10(9)13(17)15-12)11-3-1-2
    -6-14-11;1-2-8-5-6-9-4-3-
    7-1;1-2;/h1-3,5-7H,(H,15,
    16,17);1-6H2;;/q;;+1;;
    WXCRGLMCKGBQGT-UHFFFAOYSA-N    		 c1c2c(cc3c1C4=[N]([Ru]356([S]7CC[S]5CC[S
    ]6CC7)C#[O+])C=CC=C4)C(=O)NC2=O; O=C1NC(
    =O)c2cc(c([Ru]C#[O+])cc12)c3ccccn3.C4CSC
    CSCCS4; O=C2c1cc7c(cc1C(=O)N2)c3ccccn3[R
    u]675(C#[O+])S4CCS6CCS5CC4    		 PHTALIMIDE-RUTHENIUM COMPLEX
    39956
    RPT
    ZINC000169621228    		 5 C47 H64 N4 O12 InChI=1S/C47H64N4O12/c1-2
    4-13-12-14-25(2)46(59)49-
    37-32(23-48-51-20-18-50(1
    9-21-51)31-15-10-11-16-31
    )41(56)34-35(42(37)57)40(
    55)29(6)44-36(34)45(58)47
    (8,63-44)61-22-17-33(60-9
    )26(3)43(62-30(7)52)28(5)
    39(54)27(4)38(24)53/h12-1
    4,17,22-24,26-28,31,33,38
    -39,43,53-57H,10-11,15-16
    ,18-21H2,1-9H3,(H,49,59)/
    b13-12+,22-17+,25-14-,48-
    23+/t24-,26+,27+,28+,33-,
    38-,39+,43+,47-/m0/s1;
    WDZCUPBHRAEYDL-GZAUEHORSA-N    		 CO[CH]1C=CO[C]2(C)Oc3c(C)c(O)c4c(O)c(NC(
    =O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[C
    H](C)[CH](OC(C)=O)[CH]1C)C)c(C=NN5CCN(CC
    5)C6CCCC6)c(O)c4c3C2=O; Cc1c(c2c3c4c1OC(
    C4=O)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)Nc
    (c2O)c(c3O)C=NN5CCN(CC5)C6CCCC6)C)C)O)C)
    O)C)OC(=O)C)C)OC)C)O; Cc1c(c2c3c4c1O[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(c2O)c(c3O)\C=N\N5CCN(CC5)C6CCCC6)\C)
    C)O)C)O)C)OC(=O)C)C)OC)C)O; O=C5c6c3c(O)
    c(\C=N\N2CCN(C1CCCC1)CC2)c4c(O)c3c(O)c(c
    6OC5(OC=CC(OC)C(C(OC(=O)C)C(C)C(O)C(C)C(
    O)C(C=CC=C(C(=O)N4)C)C)C)C)C; CO[C@H]1\C
    =C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(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)c(\C
    =N\N5CCN(CC5)C6CCCC6)c(O)c4c3C2=O    		 RIFAPENTINE;
    (2R,16S,17R,18R,19R,20S,21S,22S,23S)-8-{[(4-CYCLOPENTYLPIPERAZIN-1-YL)IMINO]METHYL}-5,6,9,17,19-PENTAHYDROXY-23-METHOXY -2,4,12,16,18,20,22-HEPTAMETHYL-1,11-DIOXO-1,2-DIHYDRO-2,7-(EPOXYPENTADECA[1,11,13]TRIENOIMINO)NAPHTHO[2,1-B]FURAN-21-YL ACETATE;
    3-(((4-CYCLOPENTYL-1-PIPERAZINYL)IMINO)METHYL)RIFAMYCIN
    39957
    RPU    		 1 C18 H19 N O6 InChI=1S/C18H19NO6/c1-11(
    7-13-3-2-6-23-13)18(22)19
    -14(9-17(20)21)12-4-5-15-
    16(8-12)25-10-24-15/h2-6,
    8,11,14H,7,9-10H2,1H3,(H,
    19,22)(H,20,21)/t11-,14-/
    m1/s1;
    UYBDWJKXHXPRQV-BXUZGUMPSA-N    		 C[C@H](Cc1ccco1)C(=O)N[C@H](CC(=O)O)c2cc
    c3c(c2)OCO3; C[CH](Cc1occc1)C(=O)N[CH](C
    C(O)=O)c2ccc3OCOc3c2; C[C@H](Cc1occc1)C(
    =O)N[C@H](CC(O)=O)c2ccc3OCOc3c2; CC(Cc1c
    cco1)C(=O)NC(CC(=O)O)c2ccc3c(c2)OCO3; CC
    (Cc1ccco1)C(=O)NC(CC(=O)O)c1ccc2OCOc2c1    		 (3R)-3-(2H-1,3-benzodioxol-5-yl)-3-[(2R)-3-(furan-2-yl)-2-methylpropanamido]propanoic acid
    39958
    RPV
    CHEMBL5629885    		 2 C21 H18 N4 O3 InChI=1S/C21H18N4O3/c26-1
    9(11-10-14-12-22-18-9-5-4
    -8-16(14)18)24-20-17(21(2
    7)28)13-23-25(20)15-6-2-1
    -3-7-15/h1-9,12-13,22H,10
    -11H2,(H,24,26)(H,27,28);
    QMJGNSVNJWLCNN-UHFFFAOYSA-N    		 OC(=O)c1cnn(c2ccccc2)c1NC(=O)CCc3c[nH]c4
    ccccc34; c1ccc(cc1)n2c(c(cn2)C(=O)O)NC(=
    O)CCc3c[nH]c4c3cccc4; c1cc(ccc1)n2ncc(C(
    O)=O)c2NC(CCc4c3c(cccc3)nc4)=O    		 5-{[3-(1H-indol-3-yl)propanoyl]amino}-1-phenyl-1H-pyrazole-4-carboxylic acid
    39959
    RPW
    CHEMBL5175040
    ZINC000049029609    		 6 C15 H15 N5 O S2 InChI=1S/C15H15N5OS2/c1-9
    -4-3-5-12(17-9)19-15-18-1
    1(8-22-15)6-13(21)20-14-1
    6-7-10(2)23-14/h3-5,7-8H,
    6H2,1-2H3,(H,16,20,21)(H,
    17,18,19);
    QMRBCNQCRMTXBE-UHFFFAOYSA-N    		 Cc1sc(NC(=O)Cc2csc(Nc3cccc(C)n3)n2)nc1;
    Cc1cccc(n1)Nc2nc(cs2)CC(=O)Nc3ncc(s3)C    		 2-[2-[(6-methylpyridin-2-yl)amino]-1,3-thiazol-4-yl]-~{N}-(5-methyl-1,3-thiazol-2-yl)ethanamide
    39960
    RPX
    ZINC000263620712    		 0 C52 H77 N O13 InChI=1S/C52H77NO13/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
    -14,17-18,21,23,28,31,33-
    37,39-40,43-44,47-48,54,5
    7,61H,11,15-16,19-20,22,2
    4-27,29-30H2,1-10H3/b14-1
    2+,17-13+,32-18+/t31-,33-
    ,34-,35-,36+,37-,39+,40+,
    43+,44+,47-,48+,52-/m1/s1;
    LMDKAEWBVKHXMN-NPIHNTSJSA-N    		 CCOC1CC2CCC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O
    )OC(CC(=O)C(CC(C(C(C(=O)C(CC(C=CC=CC=C1C
    )C)C)OC)O)C)C)C(C)Cc4ccc(c(c4)OC)O)O)C;
    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](CC([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)Cc4c
    cc(c(c4)OC)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@H](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)Cc4ccc(O)c(OC)c4;
    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)CC(C)C(O)C2OC)CCCC3)C(CC4)C)C
    ; 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[CH](C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH]
    (C)C=CC=CC=C1C)[CH](C)Cc4ccc(O)c(OC)c4    		 C16-ETHOXY-RAPAMYCIN,IMMUNOSUPPRESSANT DRUG;
    RAPX
    39961
    RPZ    		 4 C24 H23 Cl N4 O2 InChI=1S/C24H23ClN4O2/c1-
    26-22(30)14-28-13-17-6-7-
    18(25)10-20(17)24(15-28)8
    -9-29(23(24)31)21-12-27-1
    1-16-4-2-3-5-19(16)21/h2-
    7,10-12H,8-9,13-15H2,1H3,
    (H,26,30)/t24-/m1/s1;
    KZHDXVVSRJEQJU-XMMPIXPASA-N    		 CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cnc
    c3ccccc32)C1; CNC(=O)CN1Cc2ccc(cc2C3(C1)
    CCN(C3=O)c4cncc5c4cccc5)Cl; CNC(=O)CN1Cc
    2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5
    )Cl; CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]3(CCN(C
    3=O)c4cncc5ccccc45)C1; CNC(=O)CN1Cc2ccc(
    Cl)cc2[C]3(CCN(C3=O)c4cncc5ccccc45)C1    		 2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide
    39962
    RQ0    		 7 C58 H85 N O3 InChI=1S/C58H85NO3/c1-43(
    2)23-14-24-44(3)25-15-26-
    45(4)27-16-28-46(5)29-17-
    30-47(6)31-18-32-48(7)33-
    19-34-49(8)35-20-36-50(9)
    37-21-38-51(10)39-22-40-5
    2(11)41-42-54-53(12)56(60
    )55(59)58(62-13)57(54)61/
    h20-21,23,25,27,29,31,33,
    35-39,41H,14-19,22,24,26,
    28,30,32,34,40,42,59H2,1-
    13H3/b36-20+,38-21+,44-25
    +,45-27+,46-29+,47-31+,48
    -33+,49-35+,50-37+,51-39+
    ,52-41+;
    WXESXKLCRFKYIR-NBYUNPNPSA-N    		 CC1=C(C(=O)C(=C(C1=O)N)OC)C/C=C(\C)/CC/C
    =C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C
    )/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=
    C(\C)/CCC=C(C)C; CC1=C(C(=O)C(=C(C1=O)N)
    OC)CC=C(C)CCC=C(C)C=CC=C(C)C=CC=C(C)CCC=
    C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=
    C(C)C; COC1=C(N)C(=O)C(=C(CC=C(C)CCC=C(C
    )C=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)CCC=C
    (C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1=O)C; COC
    1=C(N)C(=O)C(=C(C/C=C(C)/CC/C=C(C)/C=C/C
    =C(C)/C=C/C=C(C)/CC\C=C(C)\CC/C=C(C)/CC\
    C=C(C)\CC\C=C(C)\CC\C=C(C)\CCC=C(C)C)C1=
    O)C    		 2-azanyl-5-[(2~{E},6~{E},8~{E},10~{E},12~{E},14~{E},18~{E},22~{E},26~{E},30~{E},34~{E})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,8,10,12,14,18,22,26,30,34,38-dodecaenyl]-3-methoxy-6-methyl-cyclohexa-2,5-diene-1,4-dione
    39963
    RQ1    		 2 C22 H21 N3 O3 InChI=1S/C22H21N3O3/c26-2
    2(27)19-15-24-25(17-9-2-1
    -3-10-17)21(19)28-13-7-6-
    8-16-14-23-20-12-5-4-11-1
    8(16)20/h1-5,9-12,14-15,2
    3H,6-8,13H2,(H,26,27);
    AETXYNJTNADCGV-UHFFFAOYSA-N    		 c1ccc(cc1)n2c(c(cn2)C(=O)O)OCCCCc3c[nH]c
    4c3cccc4; OC(=O)c1cnn(c2ccccc2)c1OCCCCc3
    c[nH]c4ccccc34; c1cccc(c1)n2c(c(C(O)=O)c
    n2)OCCCCc4c3ccccc3nc4    		 5-[4-(1H-indol-3-yl)butoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid
    39964
    RQ2    		 2 C9 H16 N5 O13 P3 InChI=1S/C9H16N5O13P3/c10
    -9-12-7-6(8(16)13-9)11-3-
    14(7)4-24-5(1-15)2-25-29(
    20,21)27-30(22,23)26-28(1
    7,18)19/h3,5,15H,1-2,4H2,
    (H,20,21)(H,22,23)(H2,17,
    18,19)(H3,10,12,13,16)/t5
    -/m1/s1;
    OBABDJMYPMAQEP-RXMQYKEDSA-N    		 NC1=Nc2n(CO[CH](CO)CO[P](O)(=O)O[P](O)(=
    O)O[P](O)(O)=O)cnc2C(=O)N1; NC1=Nc2n(CO[
    C@H](CO)CO[P](O)(=O)O[P](O)(=O)O[P](O)(O
    )=O)cnc2C(=O)N1; c1nc2c(n1COC(CO)COP(=O)
    (O)OP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N; c1nc
    2c(n1CO[C@H](CO)COP(=O)(O)OP(=O)(O)OP(=O
    )(O)O)N=C(NC2=O)N    		 Ganciclovir triphosphate;
    [[(2~{R})-2-[(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)methoxy]-3-oxidanyl-propoxy]-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    39965
    RQ3
    CHEMBL18901
    DB08486
    ZINC000001481819    		 12 C20 H23 N O4 InChI=1S/C20H23NO4/c1-13-
    9-14(2)11-16(10-13)21-18(
    22)12-15-5-7-17(8-6-15)25
    -20(3,4)19(23)24/h5-11H,1
    2H2,1-4H3,(H,21,22)(H,23,
    24);
    BNFRJXLZYUTIII-UHFFFAOYSA-N    		 O=C(O)C(Oc1ccc(cc1)CC(=O)Nc2cc(cc(c2)C)C
    )(C)C; Cc1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC(C
    )(C)C(=O)O)C; Cc1cc(C)cc(NC(=O)Cc2ccc(OC
    (C)(C)C(O)=O)cc2)c1    		 2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}-2-METHYLPROPIONIC ACID
    39966
    RQ4
    CHEMBL1455726
    ZINC000004276654    		 1 C17 H11 F3 N2 O2 S InChI=1S/C17H11F3N2O2S/c1
    -9-11(7-12(16(23)24)14(21
    -9)17(18,19)20)15-22-13(8
    -25-15)10-5-3-2-4-6-10/h2
    -8H,1H3,(H,23,24);
    AXBBYZUKIKQBNR-UHFFFAOYSA-N    		 Cc1c(cc(c(n1)C(F)(F)F)C(=O)O)c2nc(cs2)c3
    ccccc3; Cc1nc(c(cc1c2scc(n2)c3ccccc3)C(O
    )=O)C(F)(F)F; Cc1c(cc(C(O)=O)c(n1)C(F)(F
    )F)c3scc(c2ccccc2)n3    		 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid
    39967
    RQ5    		 6 C21 H30 N6 O3 InChI=1S/C21H30N6O3/c1-4-
    16(12-29)24-21-25-19(18-2
    0(26-21)27(13-23-18)14(2)
    3)22-11-15-5-7-17(8-6-15)
    30-10-9-28/h5-8,13-14,16,
    28-29H,4,9-12H2,1-3H3,(H2
    ,22,24,25,26)/t16-/m1/s1;
    AFLLXNOWMGJTAA-MRXNPFEDSA-N    		 CC[CH](CO)Nc1nc(NCc2ccc(OCCO)cc2)c3ncn(C
    (C)C)c3n1; CC[C@H](CO)Nc1nc(c2c(n1)n(cn2
    )C(C)C)NCc3ccc(cc3)OCCO; CC[C@H](CO)Nc1n
    c(NCc2ccc(OCCO)cc2)c3ncn(C(C)C)c3n1; CCC
    (CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3
    )OCCO    		 2-[[6-[[4-(2-hydroxyethyloxy)phenyl]methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
    39968
    RQ6    		 1 C22 H18 Cl F N4 O3 InChI=1S/C22H18ClFN4O3/c1
    -25-20(29)11-28-10-18(17-
    7-13(23)2-4-16(17)22(28)3
    1)21(30)27-19-9-26-8-12-6
    -14(24)3-5-15(12)19/h2-9,
    18H,10-11H2,1H3,(H,25,29)
    (H,27,30)/t18-/m1/s1;
    VVKKILAVDZOKCI-GOSISDBHSA-N    		 CNC(=O)CN1CC(c2cc(ccc2C1=O)Cl)C(=O)Nc3cn
    cc4c3ccc(c4)F; CNC(=O)CN1C[C@H](c2cc(ccc
    2C1=O)Cl)C(=O)Nc3cncc4c3ccc(c4)F; CNC(=O
    )CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c4cc
    (Cl)ccc4C1=O; Fc1ccc2c(c1)cncc2NC(=O)C1C
    N(CC(=O)NC)C(=O)c2ccc(Cl)cc21; CNC(=O)CN
    1C[CH](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)c
    cc4C1=O    		 (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    39969
    RQ7
    CHEMBL3910958    		 2 C32 H25 N7 O3 S InChI=1S/C32H25N7O3S/c40-
    30(37-32-35-26-6-1-2-7-27
    (26)43-32)24-5-3-4-21-12-
    15-38(19-25(21)24)28-9-8-
    23(29(36-28)31(41)42)22-1
    6-34-39(18-22)17-20-10-13
    -33-14-11-20/h1-11,13-14,
    16,18H,12,15,17,19H2,(H,4
    1,42)(H,35,37,40);
    WBCFKELVKOCTOB-UHFFFAOYSA-N    		 c1ccc2c(c1)nc(s2)NC(=O)c3cccc4c3CN(CC4)c
    5ccc(c(n5)C(=O)O)c6cnn(c6)Cc7ccncc7; OC(
    =O)c1nc(ccc1c2cnn(Cc3ccncc3)c2)N4CCc5ccc
    c(C(=O)Nc6sc7ccccc7n6)c5C4; N4(c1nc(c(cc
    1)c2cn(nc2)Cc3ccncc3)C(=O)O)Cc5c(CC4)ccc
    c5C(=O)Nc6nc7c(s6)cccc7    		 6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid
    39970
    RQ8    		 1 C16 H14 Br F2 N3 O3 InChI=1S/C16H14BrF2N3O3/c
    1-16(18,19)11-4-10(6-21-7
    -11)14(23)22-13(15(24)25)
    3-9-2-12(17)8-20-5-9/h2,4
    -8,13H,3H2,1H3,(H,22,23)(
    H,24,25)/t13-/m0/s1;
    SWEUDKUVJIPKFX-ZDUSSCGKSA-N    		 Brc1cc(CC(NC(=O)c2cc(cnc2)C(C)(F)F)C(=O)
    O)cnc1; CC(F)(F)c1cncc(c1)C(=O)N[C@@H](C
    c2cncc(Br)c2)C(O)=O; CC(c1cc(cnc1)C(=O)N
    [C@@H](Cc2cc(cnc2)Br)C(=O)O)(F)F; CC(c1c
    c(cnc1)C(=O)NC(Cc2cc(cnc2)Br)C(=O)O)(F)F
    ; CC(F)(F)c1cncc(c1)C(=O)N[CH](Cc2cncc(B
    r)c2)C(O)=O    		 3-(5-bromopyridin-3-yl)-N-[5-(1,1-difluoroethyl)pyridine-3-carbonyl]-L-alanine
    39971
    RQ9
    CHEMBL5593913    		 6 C22 H27 Cl N8 O InChI=1S/C22H27ClN8O/c1-4
    -16(12-32)26-22-27-20(19-
    21(28-22)30(13-25-19)14(2
    )3)24-11-17-8-9-31(29-17)
    18-7-5-6-15(23)10-18/h5-1
    0,13-14,16,32H,4,11-12H2,
    1-3H3,(H2,24,26,27,28)/t1
    6-/m1/s1;
    XQOCHZAMFJBROM-MRXNPFEDSA-N    		 CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccn(
    n3)c4cccc(c4)Cl; CC[CH](CO)Nc1nc(NCc2ccn
    (n2)c3cccc(Cl)c3)c4ncn(C(C)C)c4n1; CC[C@
    H](CO)Nc1nc(NCc2ccn(n2)c3cccc(Cl)c3)c4nc
    n(C(C)C)c4n1; CC[C@H](CO)Nc1nc(c2c(n1)n(
    cn2)C(C)C)NCc3ccn(n3)c4cccc(c4)Cl    		 (2~{R})-2-[[6-[[1-(3-chlorophenyl)pyrazol-3-yl]methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
    39972
    RQA
    ZINC000061947659    		 1 C9 H13 N3 O8 S InChI=1S/C9H13N3O8S/c10-5
    -1-2-12(9(15)11-5)8-7(14)
    6(13)4(20-8)3-19-21(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H2,10,11,15)(H,16,17,18
    )/t4-,6-,7-,8-/m1/s1;
    GSRRMZKNGWBOAT-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COS(=O)(=O)O
    )O)O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@
    H]([C@H](O2)COS(=O)(=O)O)O)O; NC1=NC(=O)
    N(C=C1)[C@@H]2O[C@H](CO[S](O)(=O)=O)[C@@
    H](O)[C@H]2O; NC1=NC(=O)N(C=C1)[CH]2O[CH
    ](CO[S](O)(=O)=O)[CH](O)[CH]2O; C1(N=C(N
    )C=CN1C2C(O)C(C(COS(=O)(=O)O)O2)O)=O    		 5'-O-sulfocytidine
    39973
    RQB    		 2 C17 H19 N3 O2 InChI=1S/C17H19N3O2/c1-19
    -10-11(12-5-2-3-6-14(12)1
    9)9-13-17(22)20-8-4-7-15(
    20)16(21)18-13/h2-3,5-6,1
    0,13,15H,4,7-9H2,1H3,(H,1
    8,21)/t13-,15-/m0/s1;
    MAIUHPJZIUPKLB-ZFWWWQNUSA-N    		 Cn1cc(C[CH]2NC(=O)[CH]3CCCN3C2=O)c4ccccc
    14; Cn1cc(CC2NC(=O)C3CCCN3C2=O)c2ccccc21
    ; Cn1cc(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)c
    4ccccc14; Cn1cc(c2c1cccc2)CC3C(=O)N4CCCC
    4C(=O)N3; Cn1cc(c2c1cccc2)C[C@H]3C(=O)N4
    CCC[C@H]4C(=O)N3    		 (3S,5S,8aS)-3-[(1-methyl-1H-indol-3-yl)methyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
    39974
    RQC    		 1 C14 H17 N5 O4 InChI=1S/C14H17N5O4/c1-18
    -12-9(6-15-18)13(21)17-10
    (16-12)2-3-11(20)19-5-4-8
    (7-19)14(22)23/h6,8H,2-5,
    7H2,1H3,(H,22,23)(H,16,17
    ,21)/t8-/m1/s1;
    DQMGMSFESKLRGX-MRVPVSSYSA-N    		 Cn1c2c(cn1)C(=O)NC(=N2)CCC(=O)N3CC[C@H](
    C3)C(=O)O; Cn1ncc2C(=O)NC(=Nc12)CCC(=O)N
    3CC[C@H](C3)C(O)=O; Cn1c2c(cn1)C(=O)NC(=
    N2)CCC(=O)N3CCC(C3)C(=O)O; Cn1ncc2C(=O)N
    C(=Nc12)CCC(=O)N3CC[CH](C3)C(O)=O; O=C(O
    )C1CCN(C1)C(=O)CCC1=Nc2c(cnn2C)C(=O)N1    		 (3R)-1-[3-(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)propanoyl]pyrrolidine-3-carboxylic acid
    39975
    RQD
    ZINC000031969754    		 4 C10 H12 F N O2 InChI=1S/C10H12FNO2/c1-14
    -10(13)9(12)6-7-2-4-8(11)
    5-3-7/h2-5,9H,6,12H2,1H3/
    t9-/m0/s1;
    NCSHKOSBEYDZFY-VIFPVBQESA-N    		 COC(=O)[CH](N)Cc1ccc(F)cc1; COC(=O)[C@@H
    ](N)Cc1ccc(F)cc1; COC(=O)[C@H](Cc1ccc(cc
    1)F)N; c1(ccc(F)cc1)CC(N)C(OC)=O; COC(=O
    )C(Cc1ccc(cc1)F)N    		 methyl 4-fluoro-L-phenylalaninate
    39976
    RQE    		 6 C21 H22 N10 O InChI=1S/C21H22N10O/c1-29
    -12-14(10-24-29)31-13-23-
    18-19(22-11-17-25-15-4-2-
    3-5-16(15)26-17)27-21(28-
    20(18)31)30-6-8-32-9-7-30
    /h2-5,10,12-13H,6-9,11H2,
    1H3,(H,25,26)(H,22,27,28);
    JFGZKHLBVCENSW-UHFFFAOYSA-N    		 Cn1cc(cn1)n2cnc3c(NCc4[nH]c5ccccc5n4)nc(
    nc23)N6CCOCC6; Cn1cc(cn1)n2cnc3c2nc(nc3N
    Cc4[nH]c5ccccc5n4)N6CCOCC6    		 ~{N}-(1~{H}-benzimidazol-2-ylmethyl)-9-(1-methylpyrazol-4-yl)-2-morpholin-4-yl-purin-6-amine
    39977
    RQF    		 1 C24 H22 Cl F N4 O3 InChI=1S/C24H22ClFN4O3/c1
    -2-7-28-22(31)13-30-12-20
    (19-9-15(25)3-5-18(19)24(
    30)33)23(32)29-21-11-27-1
    0-14-8-16(26)4-6-17(14)21
    /h3-6,8-11,20H,2,7,12-13H
    2,1H3,(H,28,31)(H,29,32)/
    t20-/m1/s1;
    GHTWIRSPUGHMTO-HXUWFJFHSA-N    		 CCCNC(=O)CN1C[CH](C(=O)Nc2cncc3cc(F)ccc2
    3)c4cc(Cl)ccc4C1=O; CCCNC(=O)CN1C[C@H](c
    2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3ccc(c4)F;
    CCCNC(=O)CN1CC(c2cc(ccc2C1=O)Cl)C(=O)Nc
    3cncc4c3ccc(c4)F; Fc1ccc2c(c1)cncc2NC(=O
    )C1CN(CC(=O)NCCC)C(=O)c2ccc(Cl)cc21; CCC
    NC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23
    )c4cc(Cl)ccc4C1=O    		 (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    39978
    RQG
    ZINC000008028739    		 1 C11 H10 O3 InChI=1S/C11H10O3/c1-7-2-
    3-10-9(4-7)8(6-14-10)5-11
    (12)13/h2-4,6H,5H2,1H3,(H
    ,12,13);
    DUMCTHVOZLFMDK-UHFFFAOYSA-N    		 Cc1ccc2occ(CC(O)=O)c2c1; Cc1ccc2c(c1)c(c
    o2)CC(=O)O; C(Cc2c1cc(C)ccc1oc2)(O)=O    		 (5-methyl-1-benzofuran-3-yl)acetic acid
    39979
    RQH
    ZINC000000000164    		 1 C15 H17 Cl N2 O2 InChI=1S/C15H17ClN2O2/c1-
    15(2,3)13(19)14(18-9-8-17
    -10-18)20-12-6-4-11(16)5-
    7-12/h4-10,14H,1-3H3/t14-
    /m0/s1;
    OWEGWHBOCFMBLP-AWEZNQCLSA-N    		 CC(C)(C)C(=O)C(n1ccnc1)Oc2ccc(cc2)Cl; CC
    (C)(C)C(=O)[C@H](Oc1ccc(Cl)cc1)n2ccnc2;
    CC(C)(C)C(=O)[CH](Oc1ccc(Cl)cc1)n2ccnc2;
    CC(C)(C)C(=O)[C@@H](n1ccnc1)Oc2ccc(cc2)
    Cl    		 (1~{S})-1-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one;
    Climbazole
    39980
    RQI    		 1 C14 H11 F N4 O3 S InChI=1S/C14H11FN4O3S/c15
    -8-4-10-9(17-6-18-10)3-7(
    8)13(20)16-2-1-12-19-11(5
    -23-12)14(21)22/h3-6H,1-2
    H2,(H,16,20)(H,17,18)(H,2
    1,22);
    MWIHDBPJGZGAQB-UHFFFAOYSA-N    		 OC(=O)c1csc(CCNC(=O)c2cc3nc[nH]c3cc2F)n1
    ; Fc1cc2[NH]cnc2cc1C(=O)NCCc1nc(cs1)C(=O
    )O; c1c(c(cc2c1nc[nH]2)F)C(=O)NCCc3nc(cs
    3)C(=O)O    		 2-{2-[(6-fluoro-1H-benzimidazole-5-carbonyl)amino]ethyl}-1,3-thiazole-4-carboxylic acid
    39981
    RQJ    		 1 C8 H14 N2 O3 InChI=1S/C8H14N2O3/c9-4-1
    -2-6(8(12)13)10-5-3-7(10)
    11/h6H,1-5,9H2,(H,12,13)/
    t6-/m0/s1;
    WVWZICZAWWGULB-LURJTMIESA-N    		 C1CN(C1=O)[C@@H](CCCN)C(=O)O; N1(C(C(=O)
    O)CCCN)C(=O)CC1; NCCC[C@H](N1CCC1=O)C(O)
    =O; C1CN(C1=O)C(CCCN)C(=O)O; NCCC[CH](N1
    CCC1=O)C(O)=O    		 deoxyproclavaminic acid;
    (2S)-5-amino-2-(2-oxoazetidin-1-yl)pentanoic acid
    39982
    RQK    		 2 C20 H29 N5 O9 InChI=1S/C20H29N5O9/c1-8-
    6-12-20(32)34-11(4)18(30)
    23(5)13(14(26)15(21)27)19
    (31)25(33)10(3)16(28)22-9
    (2)17(29)24(12)7-8/h8,10-
    14,26,33H,2,6-7H2,1,3-5H3
    ,(H2,21,27)(H,22,28)/t8-,
    10-,11-,12-,13-,14+/m0/s1;
    OPGOHWRVFNUNKK-GBIYJBALSA-N    		 C[C@H]1C[C@H]2C(=O)O[C@H](C(=O)N([C@H](C
    (=O)N([C@H](C(=O)NC(=C)C(=O)N2C1)C)O)[C@
    H](C(=O)N)O)C)C; C[C@H]1C[C@@H]2N(C1)C(=
    O)C(=C)NC(=O)[C@H](C)N(O)C(=O)[C@H]([C@@
    H](O)C(N)=O)N(C)C(=O)[C@H](C)OC2=O; CC1C
    C2C(=O)OC(C(=O)N(C(C(=O)N(C(C(=O)NC(=C)C
    (=O)N2C1)C)O)C(C(=O)N)O)C)C; C[CH]1C[CH]
    2N(C1)C(=O)C(=C)NC(=O)[CH](C)N(O)C(=O)[C
    H]([CH](O)C(N)=O)N(C)C(=O)[CH](C)OC2=O    		 (2~{R})-2-oxidanyl-2-[(6~{S},9~{S},12~{S},15~{S},17~{S})-6,10,12,17-tetramethyl-3-methylidene-7-oxidanyl-2,5,8,11,14-pentakis(oxidanylidene)-13-oxa-1,4,7,10-tetrazabicyclo[13.3.0]octadecan-9-yl]ethanamide
    39983
    RQL    		 12 C21 H22 Cl2 N10 O InChI=1S/C21H22Cl2N10O/c1
    -3-11(9-34)27-21-30-19(18
    -20(31-21)33(10-25-18)12-
    6-26-32(2)8-12)24-7-17-28
    -15-4-13(22)14(23)5-16(15
    )29-17/h4-6,8,10-11,34H,3
    ,7,9H2,1-2H3,(H,28,29)(H2
    ,24,27,30,31)/t11-/m1/s1;
    QUGBKWYKYATQSZ-LLVKDONJSA-N    		 CC[C@H](CO)Nc1nc(NCc2[nH]c3cc(Cl)c(Cl)cc
    3n2)c4ncn(c5cnn(C)c5)c4n1; CC[C@H](CO)Nc
    1nc(c2c(n1)n(cn2)c3cnn(c3)C)NCc4[nH]c5cc
    (c(cc5n4)Cl)Cl; CC[CH](CO)Nc1nc(NCc2[nH]
    c3cc(Cl)c(Cl)cc3n2)c4ncn(c5cnn(C)c5)c4n1
    ; CCC(CO)Nc1nc(c2c(n1)n(cn2)c3cnn(c3)C)N
    Cc4[nH]c5cc(c(cc5n4)Cl)Cl    		 (2~{R})-2-[[6-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]amino]butan-1-ol
    39984
    RQM    		 52 Fe4 Ni S4 InChI=1S/4Fe.Ni.4S;
    QGLWBXDZIHZONR-UHFFFAOYSA-N    		 [Fe]S[Fe].S1[Fe]S[Ni]S[Fe]1; [S]1([Fe]2[
    S]3[Fe]1[S]4[Fe]3[S]2[Ni]4)[Fe]    		 Fe(3)-Ni(1)-S(4) cluster
    39985
    RQN
    CHEMBL2178284
    ZINC000043207055    		 1 C15 H13 F2 N O3 InChI=1S/C15H13F2NO3/c1-2
    -8-6-12(19)14(7-10(8)16)2
    1-13-4-3-9(15(18)20)5-11(
    13)17/h3-7,19H,2H2,1H3,(H
    2,18,20);
    QUHARGDBJJUOEB-UHFFFAOYSA-N    		 CCc1cc(c(cc1F)Oc2ccc(cc2F)C(=O)N)O; CCc1
    cc(O)c(Oc2ccc(cc2F)C(N)=O)cc1F    		 4-(4-ethyl-5-fluoranyl-2-oxidanyl-phenoxy)-3-fluoranyl-benzamide
    39986
    RQO    		 1 C20 H18 Cl N3 O2 InChI=1S/C20H18ClN3O2/c1-
    24(2)20(26)14-6-7-15-11-2
    2-12-18(17(15)10-14)23-19
    (25)9-13-4-3-5-16(21)8-13
    /h3-8,10-12H,9H2,1-2H3,(H
    ,23,25);
    CAOMTBMUDFASIS-UHFFFAOYSA-N    		 CN(C)C(=O)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(
    c3)Cl; CN(C)C(=O)c1ccc2cncc(NC(=O)Cc3ccc
    c(Cl)c3)c2c1    		 4-[2-(3-chlorophenyl)acetamido]-N,N-dimethylisoquinoline-6-carboxamide
    39987
    RQP    		 1 C15 H19 F N2 O4 InChI=1S/C15H19FN2O4/c1-2
    2-9-7-18-13(20)15(6-8-19,
    17-14(18)21)10-11-2-4-12(
    16)5-3-11/h2-5,19H,6-10H2
    ,1H3,(H,17,21)/t15-/m0/s1;
    LEFBUGONDDVZFX-HNNXBMFYSA-N    		 COCCN1C(=O)N[C](CCO)(Cc2ccc(F)cc2)C1=O;
    COCCN1C(=O)[C@](NC1=O)(CCO)Cc2ccc(cc2)F;
    COCCN1C(=O)N[C@@](CCO)(Cc2ccc(F)cc2)C1=
    O; COCCN1C(=O)C(NC1=O)(CCO)Cc2ccc(cc2)F;
    C(C2(Cc1ccc(cc1)F)C(=O)N(CCOC)C(N2)=O)C
    O    		 (5R)-5-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-3-(2-methoxyethyl)imidazolidine-2,4-dione
    39988
    RQQ
    CHEMBL1456597
    ZINC000000414746    		 1 C17 H15 N3 O2 InChI=1S/C17H15N3O2/c1-22
    -14-5-2-12(3-6-14)11-20-1
    7(21)13-4-7-15-16(10-13)1
    9-9-8-18-15/h2-10H,11H2,1
    H3,(H,20,21);
    CQHKQYSHFWCLKE-UHFFFAOYSA-N    		 COc1ccc(CNC(=O)c2ccc3nccnc3c2)cc1; COc1c
    cc(cc1)CNC(=O)c2ccc3c(c2)nccn3; O=C(c1cc
    2nccnc2cc1)NCc3ccc(OC)cc3    		 N-[(4-methoxyphenyl)methyl]quinoxaline-6-carboxamide
    39989
    RQR    		 1 C13 H11 N3 O3 S InChI=1S/C13H11N3O3S/c17-
    11(16-8-2-1-7(5-8)13(18)1
    9)10-9-3-4-20-12(9)15-6-1
    4-10/h1-4,6-8H,5H2,(H,16,
    17)(H,18,19)/t7-,8+/m1/s1;
    QXCOOMUNLBGYCR-SFYZADRCSA-N    		 OC(=O)[C@H]1C[C@@H](NC(=O)c2ncnc3sccc23)
    C=C1; O=C(O)C1C=CC(C1)NC(=O)c1ncnc2sccc1
    2; c1csc2c1c(ncn2)C(=O)NC3CC(C=C3)C(=O)O
    ; c1csc2c1c(ncn2)C(=O)N[C@@H]3C[C@@H](C=
    C3)C(=O)O; OC(=O)[CH]1C[CH](NC(=O)c2ncnc
    3sccc23)C=C1    		 (1S,4R)-4-[(thieno[2,3-d]pyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
    39990
    RQS
    CHEMBL4789778    		 1 C20 H16 N4 O InChI=1S/C20H16N4O/c25-20
    (16-4-2-1-3-5-16)22-12-14
    -6-8-15(9-7-14)18-17-10-1
    1-21-19(17)24-13-23-18/h1
    -11,13H,12H2,(H,22,25)(H,
    21,23,24);
    ZUWTWEPWXCWEFD-UHFFFAOYSA-N    		 n1cnc(c2c1ncc2)c4ccc(CNC(=O)c3ccccc3)cc4
    ; c1ccc(cc1)C(=O)NCc2ccc(cc2)c3c4cc[nH]c
    4ncn3; O=C(NCc1ccc(cc1)c2ncnc3[nH]ccc23)
    c4ccccc4    		 N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide
    39991
    RQT    		 4 C16 H15 N3 O InChI=1S/C16H15N3O/c1-2-1
    5(20)19-12-6-3-5-11(9-12)
    14-10-18-16-13(14)7-4-8-1
    7-16/h3-10H,2H2,1H3,(H,17
    ,18)(H,19,20);
    CXHYISUBNJBKTE-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1)c2c[nH]c3ncccc23; CCC(
    =O)Nc1cccc(c1)c2c[nH]c3c2cccn3    		 ~{N}-[3-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanamide
    39992
    RQU    		 6 C31 H34 N8 O2 InChI=1S/C31H34N8O2/c1-21
    (2)39-20-36-28-29(34-18-2
    2-11-13-23(14-12-22)25-9-
    6-7-16-32-25)37-31(38-30(
    28)39)35-19-27(40)33-17-1
    5-24-8-4-5-10-26(24)41-3/
    h4-14,16,20-21H,15,17-19H
    2,1-3H3,(H,33,40)(H2,34,3
    5,37,38);
    FAZBCDJEMSESAO-UHFFFAOYSA-N    		 CC(C)n1cnc2c1nc(nc2NCc3ccc(cc3)c4ccccn4)
    NCC(=O)NCCc5ccccc5OC; COc1ccccc1CCNC(=O)
    CNc2nc(NCc3ccc(cc3)c4ccccn4)c5ncn(C(C)C)
    c5n2    		 ~{N}-[2-(2-methoxyphenyl)ethyl]-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanamide
    39993
    RQV
    CHEMBL6005155    		 0 C23 H22 N4 O2 InChI=1S/C23H22N4O2/c1-16
    (28)25-20-5-3-18(4-6-20)2
    2-13-19(15-27-8-10-29-11-
    9-27)21-7-2-17(14-24)12-2
    3(21)26-22/h2-7,12-13H,8-
    11,15H2,1H3,(H,25,28);
    VDYYVNHJRNDKDO-UHFFFAOYSA-N    		 c1(C#N)ccc2c(c1)nc(cc2CN3CCOCC3)c4ccc(NC
    (=O)C)cc4; CC(=O)Nc1ccc(cc1)c2cc(CN3CCOC
    C3)c4ccc(cc4n2)C#N; CC(=O)Nc1ccc(cc1)c2c
    c(c3ccc(cc3n2)C#N)CN4CCOCC4    		 N-(4-{7-cyano-4-[(morpholin-4-yl)methyl]quinolin-2-yl}phenyl)acetamide
    39994
    RQW    		 1 C23 H26 N4 O4 S2 InChI=1S/C23H26N4O4S2/c1-
    31-14-16-12-26(13-17-5-2-
    3-10-24-17)23(28)21-7-4-6
    -20(16)27(21)33(29,30)18-
    8-9-19-22(11-18)32-15-25-
    19/h2-3,5,8-11,15-16,20-2
    1H,4,6-7,12-14H2,1H3/t16-
    ,20-,21+/m1/s1;
    CVICEWHMKVUYQU-HBGVWJBISA-N    		 COC[CH]1CN(Cc2ccccn2)C(=O)[CH]3CCC[CH]1N
    3[S](=O)(=O)c4ccc5ncsc5c4; COC[C@H]1CN(C
    c2ccccn2)C(=O)[C@@H]3CCC[C@H]1N3[S](=O)(
    =O)c4ccc5ncsc5c4; COCC1CN(C(=O)C2CCCC1N2
    S(=O)(=O)c3ccc4c(c3)scn4)Cc5ccccn5; COC[
    C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)
    c3ccc4c(c3)scn4)Cc5ccccn5    		 (1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one;
    (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
    39995
    RQX
    ZINC000103555753    		 5 C15 H21 N O3 InChI=1S/C15H21NO3/c1-5-6
    -9(2)7-8-11-10(3)13(17)12
    (16)15(19-4)14(11)18/h7H,
    5-6,8,16H2,1-4H3/b9-7+;
    FKFYBWHBXHCWCD-VQHVLOKHSA-N    		 CCCC(=CCC1=C(C(=O)C(=C(C1=O)OC)N)C)C; CC
    C/C(=C/CC1=C(C(=O)C(=C(C1=O)OC)N)C)/C; C
    CCC(/C)=C/CC1=C(C)C(=O)C(=C(OC)C1=O)N; C
    CCC(C)=CCC1=C(C)C(=O)C(=C(OC)C1=O)N; O=C
    1C(=C(C(=O)C(=C1OC)N)C)C\C=C(/C)CCC    		 2-amino-3-methoxy-6-methyl-5-[(2E)-3-methylhex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione
    39996
    RQY
    CHEMBL5201891    		 4 C23 H29 N3 InChI=1S/C23H29N3/c1-14(2
    )22-20-13-18(17-7-9-24-10
    -8-17)5-6-21(20)26-23(22)
    19-11-15(3)25-16(4)12-19/
    h5-6,11-14,17,24,26H,7-10
    H2,1-4H3;
    XSXCQWXAFRASGU-UHFFFAOYSA-N    		 C1(CCNCC1)c4ccc3nc(c2cc(nc(C)c2)C)c(c3c4
    )C(C)C; Cc1cc(cc(n1)C)c2c(c3cc(ccc3[nH]2
    )C4CCNCC4)C(C)C; CC(C)c1c([nH]c2ccc(cc12
    )C3CCNCC3)c4cc(C)nc(C)c4    		 2-(2,6-dimethylpyridin-4-yl)-5-(piperidin-4-yl)-3-(propan-2-yl)-1H-indole
    39997
    RQZ    		 2 C17 H16 N4 O2 InChI=1S/C17H16N4O2/c1-2-
    15(22)21-12-5-3-4-10(6-12
    )14-9-20-17-13(14)7-11(8-
    19-17)16(18)23/h3-9H,2H2,
    1H3,(H2,18,23)(H,19,20)(H
    ,21,22);
    GDAPVGRIYBMGOP-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1)c2c[nH]c3ncc(cc23)C(N)
    =O; CCC(=O)Nc1cccc(c1)c2c[nH]c3c2cc(cn3)
    C(=O)N    		 3-[3-(propanoylamino)phenyl]-1~{H}-pyrrolo[2,3-b]pyridine-5-carboxamide
    39998
    RR0    		 2 C20 H14 Cl F N2 O2 InChI=1S/C20H14ClFN2O2/c2
    1-12-1-4-18-16(6-12)20(7-
    14(8-20)26-18)19(25)24-17
    -10-23-9-11-5-13(22)2-3-1
    5(11)17/h1-6,9-10,14H,7-8
    H2,(H,24,25)/t14-,20-;
    HANIMTZEYQYKPD-OYOVHJISSA-N    		 Fc1ccc2c(NC(=O)C34CC(C3)Oc5ccc(Cl)cc45)c
    ncc2c1; c1cc2c(cc1F)cncc2NC(=O)C34CC(C3)
    Oc5c4cc(cc5)Cl; Fc1ccc2c(c1)cncc2NC(=O)C
    12CC(C1)Oc1ccc(Cl)cc12    		 (2r,4r)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2,3-dihydro-4H-2,4-methano-1-benzopyran-4-carboxamide
    39999
    RR1
    DB03474
    ZINC000014880776    		 1 C19 H16 N8 O10 S3 InChI=1S/C19H16N8O10S3/c2
    0-17-23-18(21)25-19(24-17
    )22-11-7-9(38(29,30)31)5-
    8-6-13(40(35,36)37)15(16(
    28)14(8)11)27-26-10-3-1-2
    -4-12(10)39(32,33)34/h1-7
    ,28H,(H,29,30,31)(H,32,33
    ,34)(H,35,36,37)(H5,20,21
    ,22,23,24,25)/b27-26+;
    LOCFSBZWHQIILX-CYYJNZCTSA-N    		 c1ccc(c(c1)/N=N/c2c(cc3cc(cc(c3c2O)Nc4nc
    (nc(n4)N)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=
    O)O; O=S(=O)(O)c4ccccc4/N=N/c2c(O)c1c(cc
    (cc1cc2S(=O)(=O)O)S(=O)(=O)O)Nc3nc(nc(n3
    )N)N; c1ccc(c(c1)N=Nc2c(cc3cc(cc(c3c2O)N
    c4nc(nc(n4)N)N)S(=O)(=O)O)S(=O)(=O)O)S(=
    O)(=O)O; Nc1nc(N)nc(Nc2cc(cc3cc(c(N=Nc4c
    cccc4[S](O)(=O)=O)c(O)c23)[S](O)(=O)=O)[
    S](O)(=O)=O)n1    		 5-(4,6-DIAMINO-[1,3,5]TRIAZIN-2-YLAMINO)-4-HYDROXY-3-(2-SULFO-PHENYLAZO)-NAPHTHALENE-2,7-DISULFONIC ACID;
    REACTIVE RED 1 DYE
    40000
    RR2    		 0 C84 H50 N16 Ru2 InChI=1S/C36H18N8.4C12H8N
    2.2Ru/c1-5-21-29(37-13-1)
    31-23(7-3-15-39-31)35-33(
    21)41-25-11-9-19(17-27(25
    )43-35)20-10-12-26-28(18-
    20)44-36-24-8-4-16-40-32(
    24)30-22(34(36)42-26)6-2-
    14-38-30;4*1-3-9-5-6-10-4
    -2-8-14-12(10)11(9)13-7-1
    ;;/h1-18H;4*1-8H;;;
    BGOYAVNVNFHEQU-UHFFFAOYSA-N    		 [Ru]|1|2|3(|n4cccc5ccc6cccn|1c6c45)(|n7c
    ccc8ccc9cccn|2c9c78)|n%10cccc%11c%10c%12
    n|3cccc%12c%13nc%14cc(ccc%14nc%11%13)c%1
    5ccc%16nc%17c%18cccn%19|[Ru]|%20|%21(|n%
    22cccc%23ccc%24cccn|%20c%24c%22%23)(|n%2
    5cccc%26ccc%27cccn|%21c%27c%25%26)|n%28c
    ccc(c%28c%18%19)c%17nc%16c%15; c1cc2c(cc
    1c3ccc4c(c3)nc5c(n4)C6=CC=C[N]7=C6C8=[N]
    ([Ru]791([N]3=CC=Cc4c3c3c(cc4)C=CC=[N]93
    )[N]3=CC=Cc4c3c3c(cc4)C=CC=[N]13)C=CC=C5
    8)nc1c(n2)C2=CC=C[N]3=C2C2=[N]([Ru]334([
    N]5=CC=Cc6c5c5c(cc6)C=CC=[N]35)[N]3=CC=C
    c5c3c3c(cc5)C=CC=[N]43)C=CC=C12; n2c%14c
    c(ccc%14nc3c%13c%12c1n(cccc1c23)[Ru]%117
    (n6cccc5ccc4cccn7c4c56)(n9c8c%10c(ccc8cc
    c9)cccn%10%11)n%12ccc%13)c%16ccc%15nc%17
    c%20c%19c%18c(c%17nc%15c%16)cccn%18[Ru]%
    24%28(n%19ccc%20)(n%22c%21c%23c(ccc%21cc
    c%22)cccn%23%24)n%26cccc%25ccc%27c(c%25%
    26)n%28ccc%27    		 (mu-11,11'-bidipyrido[3,2-a:2',3'-c]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~4'~,N~5'~)[tetrakis(1,10-phenanthroline-kappa~2~N~1~,N~10~)]diruthenium
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).