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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    34801
    RID
    CHEMBL1207385
    ZINC000024963177    		 8 C30 H37 F N2 O7 S InChI=1S/C30H37FN2O7S/c1-
    20(2)28-30(41(38,39)32-14
    -16-40-17-15-32)27(21-6-4
    -3-5-7-21)29(22-8-10-23(3
    1)11-9-22)33(28)13-12-24(
    34)18-25(35)19-26(36)37/h
    3-11,20,24-25,34-35H,12-1
    9H2,1-2H3,(H,36,37)/t24-,
    25-/m1/s1;
    XLVZRBHNHHAPDT-JWQCQUIFSA-N    		 CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(
    c2ccc(F)cc2)c(c3ccccc3)c1[S](=O)(=O)N4CC
    OCC4; CC(C)c1c(c(c(n1CC[C@H](C[C@H](CC(=
    O)O)O)O)c2ccc(cc2)F)c3ccccc3)S(=O)(=O)N4
    CCOCC4; O=S(=O)(N1CCOCC1)c4c(c2ccccc2)c(
    c3ccc(F)cc3)n(c4C(C)C)CCC(O)CC(O)CC(=O)O
    ; CC(C)c1c(c(c(n1CCC(CC(CC(=O)O)O)O)c2cc
    c(cc2)F)c3ccccc3)S(=O)(=O)N4CCOCC4; CC(C
    )c1n(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F)
    cc2)c(c3ccccc3)c1[S](=O)(=O)N4CCOCC4    		 (3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-4-(morpholin-4-ylsulfonyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
    34802
    RIE
    CHEMBL1207355
    ZINC000014974373    		 8 C29 H36 F N3 O5 InChI=1S/C29H36FN3O5/c1-1
    8(2)27-25(15-14-23(34)16-
    24(35)17-26(36)37)33(22-1
    2-10-21(30)11-13-22)31-28
    (27)29(38)32(4)19(3)20-8-
    6-5-7-9-20/h5-13,18-19,23
    -24,34-35H,14-17H2,1-4H3,
    (H,36,37)/t19-,23-,24-/m1
    /s1;
    MPDDTAJMJCESGV-CTUHWIOQSA-N    		 O=C(O)CC(O)CC(O)CCc2c(c(nn2c1ccc(F)cc1)C
    (=O)N(C(c3ccccc3)C)C)C(C)C; CC(C)c1c(n(n
    c1C(=O)N(C)[C@H](C)c2ccccc2)c3ccc(cc3)F)
    CC[C@H](C[C@H](CC(=O)O)O)O; CC(C)c1c(CC[
    CH](O)C[CH](O)CC(O)=O)n(nc1C(=O)N(C)[CH]
    (C)c2ccccc2)c3ccc(F)cc3; CC(C)c1c(n(nc1C
    (=O)N(C)C(C)c2ccccc2)c3ccc(cc3)F)CCC(CC(
    CC(=O)O)O)O; CC(C)c1c(CC[C@@H](O)C[C@@H]
    (O)CC(O)=O)n(nc1C(=O)N(C)[C@H](C)c2ccccc
    2)c3ccc(F)cc3    		 (3R,5R)-7-[1-(4-fluorophenyl)-4-(1-methylethyl)-3-{methyl[(1R)-1-phenylethyl]carbamoyl}-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoic acid
    34803
    RIF    		 1 C49 H65 N3 O15 InChI=1S/C49H65N3O15/c1-2
    5-12-10-13-26(2)48(61)50-
    38-39(52-17-20-63-21-18-5
    2)44(59)35-36(43(38)58)42
    (57)30(6)46-37(35)47(60)4
    9(7,67-46)65-19-15-32(62-
    9)27(3)45(29(5)41(56)28(4
    )40(25)55)66-34(54)24-64-
    33(53)22-31-14-11-16-51(8
    )23-31/h10-13,15-16,19,23
    ,25,27-29,32,35-36,40-41,
    45,55-59H,14,17-18,20-22,
    24H2,1-9H3,(H,50,61)/b12-
    10+,19-15+,26-13-/t25-,27
    +,28+,29+,32-,35?,36+,40-
    ,41+,45+,49-/m0/s1;
    CHVBGOATCBIEAJ-XFPQHQHISA-N    		 CO[C@H]1\C=C\O[C@@]2(C)OC3=C([C@H]4[C@H]
    (C(=C3C)O)C(=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(=O)COC(=O)CC5=CN(C)C=CC5)[C@@H]1C)C)C
    (=C4O)N6CCOCC6)O)C2=O; O=C(OCC(=O)OC5C(C
    )C(OC)C=COC2(OC=1C(=C(O)C3C(O)=C(C(=C(O)
    C3C=1C2=O)N4CCOCC4)NC(=O)C(=CC=CC(C)C(O)
    C(C)C(O)C5C)C)C)C)CC6=CN(C=CC6)C; CC1C=C
    C=C(C(=O)NC2=C(C3C(C4=C(C(=C3O)C)OC(C4=O
    )(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)COC(=O
    )CC5=CN(C=CC5)C)C)OC)C)C(=C2N6CCOCC6)O)O
    )C; C[C@H]1\C=C\C=C(/C(=O)NC2=C(C3C(C4=C
    (C(=C3O)C)O[C@@](C4=O)(O\C=C\[C@@H]([C@H
    ]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O
    )C)OC(=O)COC(=O)CC5=CN(C=CC5)C)C)OC)C)C(
    =C2N6CCOCC6)O)O)\C; CO[CH]1C=CO[C]2(C)OC
    3=C([CH]4[CH](C(=C3C)O)C(=C(NC(=O)C(=CC=
    C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH]
    (OC(=O)COC(=O)CC5=CN(C)C=CC5)[CH]1C)C)C(
    =C4O)N6CCOCC6)O)C2=O    		 RIFAMYCIN CGP 4832
    34804
    RIJ    		 2 C24 H21 Cl N4 O3 InChI=1S/C24H21ClN4O3/c1-
    26-21(30)13-28-12-16-6-7-
    17(25)8-19(16)24(14-28)9-
    22(31)29(23(24)32)20-11-2
    7-10-15-4-2-3-5-18(15)20/
    h2-8,10-11H,9,12-14H2,1H3
    ,(H,26,30)/t24-/m1/s1;
    UQYRJVFIAXFIFV-XMMPIXPASA-N    		 CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=
    O)c4cncc5c4cccc5)Cl; CNC(=O)CN1Cc2ccc(Cl
    )cc2[C]3(C1)CC(=O)N(C3=O)c4cncc5ccccc45;
    CNC(=O)CN1Cc2ccc(Cl)cc2C2(CC(=O)N(C2=O)
    c2cncc3ccccc32)C1; CNC(=O)CN1Cc2ccc(cc2C
    3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl; CNC
    (=O)CN1Cc2ccc(Cl)cc2[C@]3(C1)CC(=O)N(C3=
    O)c4cncc5ccccc45    		 2-[(1'P,3'S)-6-chloro-1'-(isoquinolin-4-yl)-2',5'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide
    34805
    RIK    		 1 C17 H17 F N4 O3 InChI=1S/C17H17FN4O3/c18-
    10-1-3-12-13(7-10)21-16-1
    5(12)17(20-9-19-16)22-5-6
    -25-11(8-22)2-4-14(23)24/
    h1,3,7,9,11H,2,4-6,8H2,(H
    ,23,24)(H,19,20,21)/t11-/
    m1/s1;
    USMUUUCYHOVMGT-LLVKDONJSA-N    		 O=C(O)CCC1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3
    c12; OC(=O)CC[CH]1CN(CCO1)c2ncnc3[nH]c4c
    c(F)ccc4c23; OC(=O)CC[C@@H]1CN(CCO1)c2nc
    nc3[nH]c4cc(F)ccc4c23; c1cc2c(cc1F)[nH]c
    3c2c(ncn3)N4CCO[C@@H](C4)CCC(=O)O; c1cc2
    c(cc1F)[nH]c3c2c(ncn3)N4CCOC(C4)CCC(=O)O    		 3-[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]propanoic acid
    34806
    RIL
    DB08475
    ZINC000033821503    		 2 C12 H23 O5 P InChI=1S/C12H23O5P/c1-4-5
    -6-7-8-18(13,14)16-10-11-
    9-15-12(2,3)17-11/h4,11H,
    1,5-10H2,2-3H3,(H,13,14)/
    t11-/m0/s1;
    BUTLRPVAJSANIT-NSHDSACASA-N    		 CC1(C)OC[C@@H](CO[P@](O)(=O)CCCCC=C)O1;
    CC1(OC[C@H](O1)CO[P@](=O)(CCCCC=C)O)C; C
    C1(C)OC[CH](CO[P](O)(=O)CCCCC=C)O1; O=P(
    OCC1OC(OC1)(C)C)(O)CCCC\C=C; CC1(OCC(O1)
    COP(=O)(CCCCC=C)O)C    		 [(4R)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HEX-5-ENYLPHOSPHONATE;
    O-[(R)-1,2,-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL PHOSPHONATE;
    O-[(R)-IPG] 6-HEXENYL PHOSPHONATE
    34807
    RIM    		 2 C12 H21 N InChI=1S/C12H21N/c1-8(13)
    12-5-9-2-10(6-12)4-11(3-9
    )7-12/h8-11H,2-7,13H2,1H3
    /t8-,9-,10+,11-,12-/m1/s1;
    UBCHPRBFMUDMNC-RMPHRYRLSA-N    		 C[CH](N)C12CC3CC(CC(C3)C1)C2; NC(C)C13CC
    2CC(CC(C1)C2)C3; C[C@H](C12CC3CC(C1)CC(C
    3)C2)N; C[C@@H](N)C12CC3CC(CC(C3)C1)C2;
    CC(C12CC3CC(C1)CC(C3)C2)N    		 RIMANTADINE;
    1-(1-ADAMANTYL)ETHANAMINE
    34808
    RIN
    DB08476
    ZINC000005840837    		 2 C12 H24 N2 O InChI=1S/C12H24N2O/c13-11
    -9-7-5-3-1-2-4-6-8-10-14-
    12(11)15/h11H,1-10,13H2,(
    H,14,15)/t11-/m0/s1;
    CQZLEYBEPASILI-NSHDSACASA-N    		 O=C1NCCCCCCCCCCC1N; N[C@H]1CCCCCCCCCCNC1
    =O; C1CCCCCNC(=O)C(CCCC1)N; N[CH]1CCCCCC
    CCCCNC1=O; C1CCCCCNC(=O)[C@H](CCCC1)N    		 3-AMINO-AZACYCLOTRIDECAN-2-ONE
    34809
    RIO
    CHEMBL221572
    DB03615
    ZINC000053255716    		 27 C17 H34 N4 O10 InChI=1S/C17H34N4O10/c18-
    2-6-10(24)12(26)8(21)16(2
    8-6)30-14-5(20)1-4(19)9(2
    3)15(14)31-17-13(27)11(25
    )7(3-22)29-17/h4-17,22-27
    H,1-3,18-21H2/t4-,5+,6-,7
    -,8-,9+,10-,11-,12-,13-,1
    4-,15-,16-,17+/m1/s1;
    NSKGQURZWSPSBC-VVPCINPTSA-N    		 O(C2C(OC1OC(CN)C(O)C(O)C1N)C(N)CC(N)C2O)
    C3OC(C(O)C3O)CO; C1C(C(C(C(C1N)OC2C(C(C(
    C(O2)CN)O)O)N)OC3C(C(C(O3)CO)O)O)O)N; C1
    [C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H
    ]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)
    O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N
    ; NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH]
    (O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH]3O)[CH
    ](N)[CH](O)[CH]1O; NC[C@H]1O[C@H](O[C@@H
    ]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@
    H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](N)[C
    @@H](O)[C@@H]1O    		 RIBOSTAMYCIN;
    5-AMINO-2-AMINOMETHYL-6-[4,6-DIAMINO-2-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLOXY)-3-HYDROXY-CYCLOHEXYLOXY ]-TETRAHYDRO-PYRAN-3,4-DIOL;
    (1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
    34810
    RIP
    CHEMBL1159662
    DB04286
    ZINC000004097544    		 38 C5 H10 O5 InChI=1S/C5H10O5/c6-2-1-1
    0-5(9)4(8)3(2)7/h2-9H,1H2
    /t2-,3-,4-,5-/m1/s1;
    SRBFZHDQGSBBOR-TXICZTDVSA-N    		 C1C(C(C(C(O1)O)O)O)O; C1[C@H]([C@H]([C@H
    ]([C@@H](O1)O)O)O)O; O[CH]1CO[CH](O)[CH]
    (O)[CH]1O; O[C@@H]1CO[C@@H](O)[C@H](O)[C
    @@H]1O; OC1C(O)COC(O)C1O    		 beta-D-ribopyranose;
    beta-D-ribose;
    D-ribose;
    ribose;
    RIBOSE(PYRANOSE FORM)
    34811
    RIQ    		 1 C10 H9 Cl2 N O InChI=1S/C10H9Cl2NO/c1-6(
    14)13-5-4-7-9(13)3-2-8(11
    )10(7)12/h2-3H,4-5H2,1H3;
    FSLARAPYXMNEFP-UHFFFAOYSA-N    		 CC(=O)N1CCc2c1ccc(c2Cl)Cl; CC(=O)N1CCc2c
    (Cl)c(Cl)ccc12    		 1-[4,5-bis(chloranyl)-2,3-dihydroindol-1-yl]ethanone
    34812
    RIR    		 2 C10 H15 Ir InChI=1S/C10H15.Ir/c1-6-7
    (2)9(4)10(5)8(6)3;/h1-5H3
    ;;
    VPSULBJUKFCKKU-UHFFFAOYSA-N    		 CC12=C3([Ir]145C2(=C4(C53C)C)C)C; [Ir]12
    34C5(=C1(C2(C3(=C45C)C)C)C)C; CC1=C(C)C(
    C)([Ir])C(=C1C)C    		 [(1,2,3,4,5-Eta)-1,2,3,4,5-Pentamethylcyclopentadienyl]iridium(III)
    34813
    RIS
    CHEMBL923
    DB00884
    ZINC000001531009    		 23 C7 H11 N O7 P2 InChI=1S/C7H11NO7P2/c9-7(
    16(10,11)12,17(13,14)15)4
    -6-2-1-3-8-5-6/h1-3,5,9H,
    4H2,(H2,10,11,12)(H2,13,1
    4,15);
    IIDJRNMFWXDHID-UHFFFAOYSA-N    		 OC(Cc1cccnc1)([P](O)(O)=O)[P](O)(O)=O; O
    =P(O)(O)C(O)(P(=O)(O)O)Cc1cccnc1; c1cc(c
    nc1)CC(O)(P(=O)(O)O)P(=O)(O)O    		 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID;
    Risedronate
    34814
    RIT
    CHEMBL163
    DB00503
    ZINC000003944422    		 36 C37 H48 N6 O5 S2 InChI=1S/C37H48N6O5S2/c1-
    24(2)33(42-36(46)43(5)20-
    29-22-49-35(40-29)25(3)4)
    34(45)39-28(16-26-12-8-6-
    9-13-26)18-32(44)31(17-27
    -14-10-7-11-15-27)41-37(4
    7)48-21-30-19-38-23-50-30
    /h6-15,19,22-25,28,31-33,
    44H,16-18,20-21H2,1-5H3,(
    H,39,45)(H,41,47)(H,42,46
    )/t28-,31-,32-,33-/m0/s1;
    NCDNCNXCDXHOMX-XGKFQTDJSA-N    		 CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(
    =O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3cc
    ccc3)NC(=O)OCc4cncs4)O; CC(C)c1nc(cs1)CN
    (C)C(=O)NC(C(C)C)C(=O)NC(Cc2ccccc2)CC(C(
    Cc3ccccc3)NC(=O)OCc4cncs4)O; CC(C)[CH](N
    C(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[CH](C[CH
    ](O)[CH](Cc2ccccc2)NC(=O)OCc3scnc3)Cc4cc
    ccc4; CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C
    )C)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)
    NC(=O)OCc3scnc3)Cc4ccccc4; O=C(OCc1scnc1
    )NC(Cc2ccccc2)C(O)CC(NC(=O)C(NC(=O)N(Cc3
    nc(sc3)C(C)C)C)C(C)C)Cc4ccccc4    		 RITONAVIR;
    A-84538
    34815
    RIU    		 2 C21 H22 Cl N3 O2 InChI=1S/C21H22ClN3O2/c1-
    25(2)8-9-27-18-7-6-16-13-
    23-14-20(19(16)12-18)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);
    XNJZKRXHKUJCAT-UHFFFAOYSA-N    		 CN(C)CCOc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c
    2c1; Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)
    OCCN(C)C; CN(C)CCOc1ccc2cncc(c2c1)NC(=O)
    Cc3cccc(c3)Cl    		 2-(3-chlorophenyl)-N-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}acetamide
    34816
    RIV
    CHEMBL198362
    DB06228
    ZINC000003964126    		 2 C19 H18 Cl N3 O5 S InChI=1S/C19H18ClN3O5S/c2
    0-16-6-5-15(29-16)18(25)2
    1-9-14-10-23(19(26)28-14)
    13-3-1-12(2-4-13)22-7-8-2
    7-11-17(22)24/h1-6,14H,7-
    11H2,(H,21,25)/t14-/m0/s1;
    KGFYHTZWPPHNLQ-AWEZNQCLSA-N    		 c1cc(ccc1N2CCOCC2=O)N3C[C@@H](OC3=O)CNC(
    =O)c4ccc(s4)Cl; Clc1sc(cc1)C(=O)NC[C@H]2
    CN(C(=O)O2)c3ccc(cc3)N4CCOCC4=O; O=C(NCC
    3OC(=O)N(c2ccc(N1C(=O)COCC1)cc2)C3)c4sc(
    Cl)cc4; c1cc(ccc1N2CCOCC2=O)N3CC(OC3=O)C
    NC(=O)c4ccc(s4)Cl; Clc1sc(cc1)C(=O)NC[CH
    ]2CN(C(=O)O2)c3ccc(cc3)N4CCOCC4=O    		 5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide;
    Rivaroxaban
    34817
    RIW    		 1 C14 H12 F N5 O InChI=1S/C14H12FN5O/c15-8
    -3-4-9-10(6-8)18-13-12(9)
    14(17-7-16-13)19-20-5-1-2
    -11(20)21/h3-4,6-7H,1-2,5
    H2,(H2,16,17,18,19);
    NFUGNDSRCURWKQ-UHFFFAOYSA-N    		 Fc1ccc2c([nH]c3ncnc(NN4CCCC4=O)c23)c1; c
    1cc2c(cc1F)[nH]c3c2c(ncn3)NN4CCCC4=O; Fc
    1ccc2c3c(ncnc3[NH]c2c1)NN1CCCC1=O    		 1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one
    34818
    RIX    		 1 C11 H8 Cl N O3 InChI=1S/C11H8ClNO3/c1-16
    -11(15)10(14)13-6-5-7-8(1
    2)3-2-4-9(7)13/h2-6H,1H3;
    QRAIXQAFCRLHNQ-UHFFFAOYSA-N    		 COC(=O)C(=O)n1ccc2c1cccc2Cl; COC(=O)C(=O
    )n1ccc2c(Cl)cccc12    		 methyl 2-(4-chloranylindol-1-yl)-2-oxidanylidene-ethanoate
    34819
    RIY    		 2 C21 H21 Cl N4 O3 S InChI=1S/C21H21ClN4O3S/c1
    -2-24-30(28,29)26-12-15-7
    -8-16(22)9-18(15)19(13-26
    )21(27)25-20-11-23-10-14-
    5-3-4-6-17(14)20/h3-11,19
    ,24H,2,12-13H2,1H3,(H,25,
    27)/t19-/m1/s1;
    BOQXHOIRFSIWNF-LJQANCHMSA-N    		 CCN[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccc
    cc23)c4cc(Cl)ccc4C1; CCNS(=O)(=O)N1Cc2cc
    c(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl; CCN[S
    ](=O)(=O)N1C[CH](C(=O)Nc2cncc3ccccc23)c4
    cc(Cl)ccc4C1; CCNS(=O)(=O)N1Cc2ccc(Cl)cc
    2C(C1)C(=O)Nc1cncc2ccccc21; CCNS(=O)(=O)
    N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3ccc
    c4)Cl    		 (4S)-6-chloro-2-(ethylsulfamoyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    34820
    RIZ    		 1 C17 H17 F N4 O2 InChI=1S/C17H17FN4O2/c18-
    9-5-6-10-13(7-9)22-16-14(
    10)15(19-8-20-16)21-12-4-
    2-1-3-11(12)17(23)24/h5-8
    ,11-12H,1-4H2,(H,23,24)(H
    2,19,20,21,22)/t11-,12+/m
    1/s1;
    VLGDVQRYEOXYDY-NEPJUHHUSA-N    		 c1cc2c(cc1F)[nH]c3c2c(ncn3)N[C@H]4CCCC[C
    @H]4C(=O)O; O=C(O)C1CCCCC1Nc1ncnc2[NH]c3
    cc(F)ccc3c12; c1cc2c(cc1F)[nH]c3c2c(ncn3
    )NC4CCCCC4C(=O)O; OC(=O)[C@@H]1CCCC[C@@H
    ]1Nc2ncnc3[nH]c4cc(F)ccc4c23; OC(=O)[CH]
    1CCCC[CH]1Nc2ncnc3[nH]c4cc(F)ccc4c23    		 (1R,2S)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid
    34821
    RJ0
    CHEMBL4570581
    ZINC000036334122    		 1 C11 H11 N O InChI=1S/C11H11NO/c1-2-11
    (13)12-8-7-9-5-3-4-6-10(9
    )12/h2-6H,1,7-8H2;
    MBODXUXQQPORNR-UHFFFAOYSA-N    		 C=CC(=O)N1CCc2ccccc12; C=CC(=O)N1CCc2c1c
    ccc2    		 1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
    34822
    RJ1
    CHEMBL219484
    DB08478
    ZINC000000073041    		 2 C9 H9 Cl F3 N5 InChI=1S/C9H9ClF3N5/c10-5
    -2-1-4(9(11,12)13)3-6(5)1
    7-8(16)18-7(14)15/h1-3H,(
    H6,14,15,16,17,18);
    IGFTZEOFHWPCDL-UHFFFAOYSA-N    		 NC(=N)NC(=N)Nc1cc(ccc1Cl)C(F)(F)F; [H]/N
    =C(\N)/N/C(=N\[H])/Nc1cc(ccc1Cl)C(F)(F)F
    ; [H]N=C(N)NC(=N[H])Nc1cc(ccc1Cl)C(F)(F)
    F; Clc1ccc(cc1NC(=[N@H])NC(=[N@H])N)C(F)
    (F)F    		 N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide;
    2-{[{[amino(imino)methyl]amino}(imino)methyl]amino}-1-chloro-4-(trifluoromethyl)benzene
    34823
    RJ2
    CHEMBL5085033    		 1 C17 H17 N3 O InChI=1S/C17H17N3O/c1-2-1
    6-15(4-10-21-16)11-13(1)1
    4-3-5-19-17(12-14)20-8-6-
    18-7-9-20/h1-5,10-12,18H,
    6-9H2;
    BRUNUGURQIJSRJ-UHFFFAOYSA-N    		 C1CN(CCN1)c2cc(ccn2)c3ccc4occc4c3; c1cc2
    c(cco2)cc1c3ccnc(c3)N4CCNCC4    		 1-[4-(1-benzofuran-5-yl)pyridin-2-yl]piperazine
    34824
    RJ3    		 2 C18 H13 Cl N2 O3 InChI=1S/C18H13ClN2O3/c19
    -14-3-1-2-11(6-14)7-17(22
    )21-16-10-20-9-13-8-12(18
    (23)24)4-5-15(13)16/h1-6,
    8-10H,7H2,(H,21,22)(H,23,
    24);
    OOJDKYAMUUAETB-UHFFFAOYSA-N    		 Clc1cccc(c1)CC(=O)Nc1cncc2cc(ccc21)C(=O)
    O; c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)
    C(=O)O; OC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c
    3)cncc2c1    		 4-[2-(3-chlorophenyl)acetamido]isoquinoline-7-carboxylic acid
    34825
    RJ4    		 2 C11 H13 N3 O2 InChI=1S/C11H13N3O2/c15-6
    -14-3-7-1-9-10-8(12-5-13-
    10)2-11(7,4-14)16-9/h5-7,
    9H,1-4H2,(H,12,13)/t7-,9-
    ,11+/m1/s1;
    XRNLVBAEYBLIIG-ZOFUNIGCSA-N    		 O=CN1C[C@H]2C[C@H]3O[C@]2(C1)Cc4[nH]cnc3
    4; c1[nH]c2c(n1)[C@H]3C[C@@H]4CN(C[C@]4(
    C2)O3)C=O; c1[nH]c2c(n1)C3CC4CN(CC4(C2)O
    3)C=O; O=CN1C[CH]2C[CH]3O[C]2(C1)Cc4[nH]
    cnc34    		 (4aR,7aR,9R)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carbaldehyde
    34826
    RJ5
    CHEMBL5075137    		 1 C12 H12 N2 O InChI=1S/C12H12N2O/c1-15-
    11-4-2-9(3-5-11)10-6-7-14
    -12(13)8-10/h2-8H,1H3,(H2
    ,13,14);
    PGBMTNNEAWCSJZ-UHFFFAOYSA-N    		 COc1ccc(cc1)c2ccnc(c2)N; COc1ccc(cc1)c2c
    cnc(N)c2    		 4-(4-methoxyphenyl)pyridin-2-amine
    34827
    RJ6
    CHEMBL1235693
    DB08479
    ZINC000015924296    		 2 C10 H15 N5 O2 InChI=1S/C10H15N5O2/c1-16
    -7-3-6(4-8(5-7)17-2)14-10
    (13)15-9(11)12/h3-5H,1-2H
    3,(H6,11,12,13,14,15);
    VQKIGKHIRBCYNE-UHFFFAOYSA-N    		 [H]/N=C(\N)/N/C(=N/[H])/Nc1cc(cc(c1)OC)O
    C; COc1cc(NC(=N)NC(N)=N)cc(OC)c1; O(c1cc
    (cc(OC)c1)NC(=[N@H])NC(=[N@H])N)C; [H]N=
    C(N)NC(=N[H])Nc1cc(cc(c1)OC)OC    		 N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide;
    {[(3,5-dimethoxyanilino)(imino)methyl]amino}methanimidamide
    34828
    RJ7    		 2 C10 H12 F N O3 InChI=1S/C10H12FNO3/c1-2-
    15-10(14)8(11)9(13)7-4-3-
    5-12-6-7/h3-6,8-9,13H,2H2
    ,1H3/t8-,9-/m0/s1;
    WQTYAHVCEJEKSU-IUCAKERBSA-N    		 CCOC(=O)C(C(c1cccnc1)O)F; CCOC(=O)[C@@H]
    (F)[C@@H](O)c1cccnc1; CCOC(=O)[CH](F)[CH
    ](O)c1cccnc1; c1(cnccc1)C(C(C(OCC)=O)F)O
    ; CCOC(=O)[C@H]([C@H](c1cccnc1)O)F    		 ethyl (2S,3S)-2-fluoro-3-hydroxy-3-(pyridin-3-yl)propanoate
    34829
    RJ8
    CHEMBL5083053    		 1 C13 H10 N2 O InChI=1S/C13H10N2O/c14-13
    -8-10(3-5-15-13)9-1-2-12-
    11(7-9)4-6-16-12/h1-8H,(H
    2,14,15);
    AESBNYUOPVLZJY-UHFFFAOYSA-N    		 Nc1cc(ccn1)c2ccc3occc3c2; c1cc2c(cco2)cc
    1c3ccnc(c3)N    		 4-(1-benzofuran-5-yl)pyridin-2-amine
    34830
    RJ9    		 1 C17 H17 F N4 O2 InChI=1S/C17H17FN4O2/c18-
    9-5-6-10-13(7-9)22-16-14(
    10)15(19-8-20-16)21-12-4-
    2-1-3-11(12)17(23)24/h5-8
    ,11-12H,1-4H2,(H,23,24)(H
    2,19,20,21,22)/t11-,12+/m
    0/s1;
    VLGDVQRYEOXYDY-NWDGAFQWSA-N    		 O=C(O)C1CCCCC1Nc1ncnc2[NH]c3cc(F)ccc3c12
    ; c1cc2c(cc1F)[nH]c3c2c(ncn3)NC4CCCCC4C(
    =O)O; OC(=O)[CH]1CCCC[CH]1Nc2ncnc3[nH]c4
    cc(F)ccc4c23; OC(=O)[C@H]1CCCC[C@H]1Nc2n
    cnc3[nH]c4cc(F)ccc4c23; c1cc2c(cc1F)[nH]
    c3c2c(ncn3)N[C@@H]4CCCC[C@@H]4C(=O)O    		 (1S,2R)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid
    34831
    RJA
    ZINC000095920529    		 2 C28 H44 O6 InChI=1S/C28H44O6/c1-6-9-
    26-22(5)25(31)18-27(34-26
    )24(30)12-7-10-19(2)16-21
    (4)17-20(3)14-15-23(29)11
    -8-13-28(32)33/h6-7,9-10,
    12,14-15,17,21-27,29-31H,
    8,11,13,16,18H2,1-5H3,(H,
    32,33)/b9-6+,12-7+,15-14+
    ,19-10+,20-17-/t21-,22+,2
    3-,24-,25-,26+,27-/m1/s1;
    SSWVBXXPYARFKL-PUAIALDQSA-N    		 O=C(O)CCCC(O)/C=C/C(=C\C(C)CC(=C\C=C\C(O
    )C1OC(/C=C/C)C(C(O)C1)C)\C)C; CC=CC1C(C(
    CC(O1)C(C=CC=C(C)CC(C)C=C(C)C=CC(CCCC(=O
    )O)O)O)O)C; C/C=C/[C@H]1[C@H]([C@@H](C[C
    @@H](O1)[C@@H](/C=C/C=C(\C)/C[C@@H](C)/C
    =C(/C)\C=C\[C@@H](CCCC(=O)O)O)O)O)C; CC=
    C[CH]1O[CH](C[CH](O)[CH]1C)[CH](O)C=CC=C
    (C)C[CH](C)C=C(C)C=C[CH](O)CCCC(O)=O; C\
    C=C\[C@@H]1O[C@H](C[C@@H](O)[C@@H]1C)[C@
    H](O)/C=C/C=C(C)/C[C@@H](C)/C=C(C)\C=C\[
    C@H](O)CCCC(O)=O    		 Ratjadone A, bound form
    34832
    RJB
    CHEMBL4776002    		 1 C20 H18 N2 O3 S InChI=1S/C20H18N2O3S/c23-
    18(24)11-20(9-13-5-1-2-6-
    14(13)10-20)19(25)21-12-1
    7-22-15-7-3-4-8-16(15)26-
    17/h1-8H,9-12H2,(H,21,25)
    (H,23,24);
    OYMIHDNBNWVHIU-UHFFFAOYSA-N    		 OC(=O)CC1(Cc2ccccc2C1)C(=O)NCc3sc4ccccc4
    n3; c1ccc2c(c1)CC(C2)(CC(=O)O)C(=O)NCc3n
    c4ccccc4s3    		 2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]ethanoic acid
    34833
    RJD    		 1 C15 H26 N4 O2 InChI=1S/C15H26N4O2/c1-10
    -7-17-15(2,13(20)18-12-5-
    6-12)9-19(10)14(21)16-8-1
    1-3-4-11/h10-12,17H,3-9H2
    ,1-2H3,(H,16,21)(H,18,20)
    /t10-,15-/m0/s1;
    SXNUQDJHCXDWNX-BONVTDFDSA-N    		 C[CH]1CN[C](C)(CN1C(=O)NCC2CC2)C(=O)NC3C
    C3; CC1CNC(CN1C(=O)NCC2CC2)(C)C(=O)NC3CC
    3; C[C@H]1CN[C@](CN1C(=O)NCC2CC2)(C)C(=O
    )NC3CC3; C[C@H]1CN[C@@](C)(CN1C(=O)NCC2C
    C2)C(=O)NC3CC3; C1(CC1)NC(C3(CN(C(NCC2CC
    2)=O)C(C)CN3)C)=O    		 (3S,6S)-N~3~-cyclopropyl-N~1~-(cyclopropylmethyl)-3,6-dimethylpiperazine-1,3-dicarboxamide
    34834
    RJE
    CHEMBL4763327
    ZINC000584905652    		 3 C16 H19 N5 O3 InChI=1S/C16H19N5O3/c1-17
    -13-12-14(20-15(19-13)24-
    9-8-23-2)21(16(22)18-12)1
    0-11-6-4-3-5-7-11/h3-7H,8
    -10H2,1-2H3,(H,18,22)(H,1
    7,19,20);
    OSILWVXKFRDCIL-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)OCCOC)N(C(=O)N2)Cc3ccccc3;
    CNc1nc(OCCOC)nc2N(Cc3ccccc3)C(=O)Nc12    		 2-(2-methoxyethoxy)-6-(methylamino)-9-(phenylmethyl)-7H-purin-8-one
    34835
    RJF    		 2 C23 H21 Cl N4 O3 InChI=1S/C23H21ClN4O3/c1-
    13-4-3-5-14-9-26-10-19(21
    (13)14)27-22(30)18-11-28(
    12-20(29)25-2)23(31)16-7-
    6-15(24)8-17(16)18/h3-10,
    18H,11-12H2,1-2H3,(H,25,2
    9)(H,27,30)/t18-/m1/s1;
    SCCMCXOVZPXNKG-GOSISDBHSA-N    		 Cc1cccc2cncc(NC(=O)C3CN(CC(=O)NC)C(=O)c4
    ccc(Cl)cc43)c12; Cc1cccc2c1c(cnc2)NC(=O)
    C3CN(C(=O)c4c3cc(cc4)Cl)CC(=O)NC; CNC(=O
    )CN1C[C@@H](C(=O)Nc2cncc3cccc(C)c23)c4cc
    (Cl)ccc4C1=O; Cc1cccc2c1c(cnc2)NC(=O)[C@
    @H]3CN(C(=O)c4c3cc(cc4)Cl)CC(=O)NC; CNC(
    =O)CN1C[CH](C(=O)Nc2cncc3cccc(C)c23)c4cc
    (Cl)ccc4C1=O    		 (4S)-6-chloro-2-[2-(methylamino)-2-oxoethyl]-N-(5-methylisoquinolin-4-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    34836
    RJG    		 1 C16 H18 N2 O InChI=1S/C16H18N2O/c19-15
    -6-13-12-4-2-1-3-10(12)8-
    18-14(13)5-11-7-17-9-16(1
    1,15)18/h1-4,11,13-14,17H
    ,5-9H2/t11-,13-,14-,16+/m
    1/s1;
    JTERCRHEKKZOFH-MEWXFMAXSA-N    		 O=C1C[C@H]2[C@H]3C[C@@H]4CNC[C@@]14[N@]3
    Cc5ccccc25; N13C5CC2CNCC12C(CC5c4c(C3)cc
    cc4)=O; c1ccc2c(c1)CN3C4C2CC(=O)C35CNCC5
    C4; O=C1C[CH]2[CH]3C[CH]4CNC[C]14[N]3Cc5
    ccccc25; c1ccc2c(c1)C[N@]3[C@H]4[C@@H]2C
    C(=O)[C@@]35CNC[C@H]5C4    		 (3aR,10R,10aR,11aR)-1,2,3,5,10,10a,11,11a-octahydro-3a,10-ethanopyrrolo[3',4':4,5]pyrrolo[1,2-b]isoquinolin-13-one
    34837
    RJH    		 1 C21 H25 Cl N6 O4 InChI=1S/C21H25ClN6O4/c1-
    13-8-19-23-10-17(25-21(29
    )24-14-4-5-18(31-3)16(22)
    9-14)20(28(19)26-13)27-6-
    7-32-12-15(27)11-30-2/h4-
    5,8-10,15H,6-7,11-12H2,1-
    3H3,(H2,24,25,29)/t15-/m0
    /s1;
    IUORVTKNCDNHNC-HNNXBMFYSA-N    		 Cc1cc2ncc(c(n2n1)N3CCOC[C@@H]3COC)NC(=O)
    Nc4ccc(c(c4)Cl)OC; COC[C@H]1COCCN1c2n3nc
    (C)cc3ncc2NC(=O)Nc4ccc(OC)c(Cl)c4; COC[C
    H]1COCCN1c2n3nc(C)cc3ncc2NC(=O)Nc4ccc(OC
    )c(Cl)c4; Cc1cc2ncc(c(n2n1)N3CCOCC3COC)N
    C(=O)Nc4ccc(c(c4)Cl)OC    		 1-(3-chloranyl-4-methoxy-phenyl)-3-[7-[(3~{S})-3-(methoxymethyl)morpholin-4-yl]-2-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]urea
    34838
    RJI
    ZINC000584905653    		 1 C11 H9 N3 O4 InChI=1S/C11H9N3O4/c12-8(
    15)7-9(16)13-11(18)14(10(
    7)17)6-4-2-1-3-5-6/h1-5,7
    H,(H2,12,15)(H,13,16,18)/
    t7-/m0/s1;
    QCWWLBLYOGYJRV-ZETCQYMHSA-N    		 c1ccc(cc1)N2C(=O)C(C(=O)NC2=O)C(=O)N; NC
    (=O)[CH]1C(=O)NC(=O)N(C1=O)c2ccccc2; c1c
    cc(cc1)N2C(=O)[C@H](C(=O)NC2=O)C(=O)N; N
    C(=O)[C@H]1C(=O)NC(=O)N(C1=O)c2ccccc2    		 2,4,6-TRIOXO-1-PHENYL-HEXAHYDROPYRIMIDINE-5-CARBOXAMIDE
    34839
    RJJ    		 1 C16 H25 N3 O InChI=1S/C16H25N3O/c1-3-1
    6(9-11-19(2)12-10-18-16)1
    5(20)17-13-14-7-5-4-6-8-1
    4/h4-8,18H,3,9-13H2,1-2H3
    ,(H,17,20)/t16-/m1/s1;
    HCTANGJAFMIUKA-MRXNPFEDSA-N    		 CCC1(CCN(CCN1)C)C(=O)NCc2ccccc2; CC[C]1(
    CCN(C)CCN1)C(=O)NCc2ccccc2; c1cc(ccc1)CN
    C(C2(CC)CCN(C)CCN2)=O; CC[C@@]1(CCN(C)CC
    N1)C(=O)NCc2ccccc2; CC[C@@]1(CCN(CCN1)C)
    C(=O)NCc2ccccc2    		 (5R)-N-benzyl-5-ethyl-1-methyl-1,4-diazepane-5-carboxamide
    34840
    RJK    		 2 C20 H19 Br Cl N5 O2 InChI=1S/C20H19BrClN5O2/c
    21-14-1-4-19-13(5-14)6-16
    (11-29-19)26-20(28)25-15-
    2-3-18(17(22)7-15)27-10-1
    2(8-23)9-24-27/h1-5,7,9-1
    0,16H,6,8,11,23H2,(H2,25,
    26,28)/t16-/m1/s1;
    DHIWXRKMNHPISE-MRXNPFEDSA-N    		 c1cc(c(cc1NC(=O)NC2Cc3cc(ccc3OC2)Br)Cl)n
    4cc(cn4)CN; c1cc(c(cc1NC(=O)N[C@@H]2Cc3c
    c(ccc3OC2)Br)Cl)n4cc(cn4)CN; NCc1cnn(c1)
    c2ccc(NC(=O)N[CH]3COc4ccc(Br)cc4C3)cc2Cl
    ; NCc1cnn(c1)c2ccc(NC(=O)N[C@H]3COc4ccc(
    Br)cc4C3)cc2Cl    		 1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chloranyl-phenyl]-3-[(3~{R})-6-bromanyl-3,4-dihydro-2~{H}-chromen-3-yl]urea
    34841
    RJL    		 1 C15 H16 N4 O4 InChI=1S/C15H16N4O4/c1-23
    -11-7-10(8-16-9-11)14(21)
    18-5-6-19-15(22)13-12(20)
    3-2-4-17-13/h2-4,7-9,20H,
    5-6H2,1H3,(H,18,21)(H,19,
    22);
    YVVRFBXSKUTJJG-UHFFFAOYSA-N    		 COc1cc(cnc1)C(=O)NCCNC(=O)c2c(cccn2)O; C
    Oc1cncc(c1)C(=O)NCCNC(=O)c2ncccc2O; Oc1c
    ccnc1C(=O)NCCNC(=O)c1cc(OC)cnc1    		 3-hydroxy-N-{2-[(5-methoxypyridine-3-carbonyl)amino]ethyl}pyridine-2-carboxamide
    34842
    RJM    		 1 C19 H19 N O3 InChI=1S/C19H19NO3/c1-19(
    2)15(16(19)18(22)23)17(21
    )20-14-11-7-6-10-13(14)12
    -8-4-3-5-9-12/h3-11,15-16
    H,1-2H3,(H,20,21)(H,22,23
    )/t15-,16+/m0/s1;
    WZVGLQFDUFVSTL-JKSUJKDBSA-N    		 O=C(Nc1ccccc1c1ccccc1)C1C(C(O)=O)C1(C)C;
    CC1(C(C1C(=O)O)C(=O)Nc2ccccc2c3ccccc3)C
    ; CC1([C@@H]([C@@H]1C(=O)O)C(=O)Nc2ccccc
    2c3ccccc3)C; CC1(C)[CH]([CH]1C(=O)Nc2ccc
    cc2c3ccccc3)C(O)=O; CC1(C)[C@H]([C@H]1C(
    =O)Nc2ccccc2c3ccccc3)C(O)=O    		 (1S,3R)-3-[([1,1'-biphenyl]-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
    34843
    RJN
    CHEMBL3828579
    ZINC000584905654    		 2 C23 H19 N3 O3 InChI=1S/C23H19N3O3/c27-2
    2-19-8-4-5-9-20(19)25-21(
    26-22)18-12-10-16(11-13-1
    8)14-24-23(28)29-15-17-6-
    2-1-3-7-17/h1-13H,14-15H2
    ,(H,24,28)(H,25,26,27);
    SAIBPCDKEKGITF-UHFFFAOYSA-N    		 c1ccc(cc1)COC(=O)NCc2ccc(cc2)C3=Nc4ccccc
    4C(=O)N3; O=C(NCc1ccc(cc1)C2=Nc3ccccc3C(
    =O)N2)OCc4ccccc4    		 BENZYL N-{[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]METHYL}CARBAMATE
    34844
    RJO    		 2 C22 H18 Cl F N4 O3 InChI=1S/C22H18ClFN4O3/c1
    -25-20(29)11-28-10-18(17-
    6-13(23)3-5-15(17)22(28)3
    1)21(30)27-19-9-26-8-12-2
    -4-14(24)7-16(12)19/h2-9,
    18H,10-11H2,1H3,(H,25,29)
    (H,27,30)/t18-/m1/s1;
    ZCROYMPHCXUWGH-GOSISDBHSA-N    		 CNC(=O)CN1CC(c2cc(ccc2C1=O)Cl)C(=O)Nc3cn
    cc4c3cc(cc4)F; CNC(=O)CN1C[CH](C(=O)Nc2c
    ncc3ccc(F)cc23)c4cc(Cl)ccc4C1=O; CNC(=O)
    CN1C[C@@H](C(=O)Nc2cncc3ccc(F)cc23)c4cc(
    Cl)ccc4C1=O; CNC(=O)CN1C[C@H](c2cc(ccc2C
    1=O)Cl)C(=O)Nc3cncc4c3cc(cc4)F; Fc1cc2c(
    cc1)cncc2NC(=O)C1CN(CC(=O)NC)C(=O)c2ccc(
    Cl)cc21    		 (4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    34845
    RJP
    ZINC000066167003    		 48 C16 H17 N O6 InChI=1S/C16H17NO6/c18-12
    -9-16(23,15(21)22)8-10(14
    (12)20)6-7-13(19)17-11-4-
    2-1-3-5-11/h1-5,8,12,18,2
    3H,6-7,9H2,(H,17,19)(H,21
    ,22)/t12-,16+/m1/s1;
    LCRSMARNUPCDAZ-WBMJQRKESA-N    		 c1ccc(cc1)NC(=O)CCC2=CC(CC(C2=O)O)(C(=O)
    O)O; c1ccc(cc1)NC(=O)CCC2=C[C@](C[C@H](C
    2=O)O)(C(=O)O)O; O[C@@H]1C[C@@](O)(C=C(C
    CC(=O)Nc2ccccc2)C1=O)C(O)=O; O=C(O)C1(O)
    C=C(C(=O)C(O)C1)CCC(=O)Nc2ccccc2; O[CH]1
    C[C](O)(C=C(CCC(=O)Nc2ccccc2)C1=O)C(O)=O    		 (1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid
    34846
    RJQ    		 2 C35 H41 Cl N6 O6 InChI=1S/C35H41ClN6O6/c1-
    20(43)38-26(19-22-5-2-3-6
    -25(22)36)31(45)40-17-4-1
    5-35(40)16-13-24-10-12-28
    (42(24)34(35)48)32(46)39-
    18-14-21-7-8-23-9-11-27(3
    0(37)44)41(23)33(47)29(21
    )39/h2-3,5-8,13,16,21,23-
    24,26-29H,4,9-12,14-15,17
    -19H2,1H3,(H2,37,44)(H,38
    ,43)/t21-,23-,24-,26-,27-
    ,28-,29-,35+/m0/s1;
    ITMFJTSTZSWDEK-QHVDBZGRSA-N    		 CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]
    23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC[C@@
    H]6C=C[C@H]7CC[C@H](N7C(=O)[C@@H]56)C(N)
    =O; CC(=O)N[CH](Cc1ccccc1Cl)C(=O)N2CCC[C
    ]23C=C[CH]4CC[CH](N4C3=O)C(=O)N5CC[CH]6C
    =C[CH]7CC[CH](N7C(=O)[CH]56)C(N)=O; CC(=
    O)NC(Cc1ccccc1Cl)C(=O)N2CCCC23C=CC4CCC(N
    4C3=O)C(=O)N5CCC6C5C(=O)N7C(CCC7C(=O)N)C
    =C6; CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CC
    C[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5C
    C[C@H]6[C@H]5C(=O)N7[C@H](CC[C@H]7C(=O)N
    )C=C6    		 (3~{S},7~{R},10~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxamide
    34847
    RJR    		 2 C23 H37 N3 O5 InChI=1S/C23H37N3O5/c27-1
    9-7-20(28)22(30)21(29)18(
    19)12-26-11-17(24-25-26)2
    -1-3-31-13-23-8-14-4-15(9
    -23)6-16(5-14)10-23/h11,1
    4-16,18-22,27-30H,1-10,12
    -13H2/t14-,15+,16-,18-,19
    -,20-,21+,22+,23-/m0/s1;
    SADPKFATELTVOP-HXOWLEFZSA-N    		 c1c(nnn1CC2C(CC(C(C2O)O)O)O)CCCOCC34CC5C
    C(C3)CC(C5)C4; O[C@H]1C[C@H](O)[C@H](Cn2
    cc(CCCOCC34CC5CC(CC(C5)C3)C4)nn2)[C@@H](
    O)[C@@H]1O; O[CH]1C[CH](O)[CH](Cn2cc(CCC
    OCC34CC5CC(CC(C5)C3)C4)nn2)[CH](O)[CH]1O
    ; c1c(nnn1C[C@H]2[C@H](C[C@@H]([C@H]([C@
    @H]2O)O)O)O)CCCOCC34CC5CC(C3)CC(C5)C4    		 (1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[4-[3-(1-adamantylmethoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexane-1,2,3,5-tetrol
    34848
    RJS    		 1 C15 H11 Br F N3 O3 S InChI=1S/C15H11BrFN3O3S/c
    16-12-5-4-10(7-13(12)17)9
    -24(22,23)19-15(21)11-8-1
    8-20-6-2-1-3-14(11)20/h1-
    8H,9H2,(H,19,21);
    LSGXMSZZZZALLZ-UHFFFAOYSA-N    		 c1ccn2c(c1)c(cn2)C(=O)NS(=O)(=O)Cc3ccc(c
    (c3)F)Br; Brc1ccc(cc1F)CS(=O)(=O)NC(=O)c
    1cnn2ccccc12; Fc1cc(C[S](=O)(=O)NC(=O)c2
    cnn3ccccc23)ccc1Br    		 (8S)-N-[(4-bromo-3-fluorophenyl)methanesulfonyl]pyrazolo[1,5-a]pyridine-3-carboxamide
    34849
    RJU    		 1 C8 H16 Mn Mo6 N2 O24 InChI=1S/2C4H8NO3.Mn.6Mo.
    18O/c2*5-4(1-6,2-7)3-8;;;
    ;;;;;;;;;;;;;;;;;;;;;;/h2
    *1-3,5H2;;;;;;;;;;;;;;;;;
    ;;;;;;;;/q2*+6;;;;;;;;;;;
    ;;;12*-1;
    PCXYAXRCDFMDHK-UHFFFAOYSA-N    		 NC12C[O++]34[Mn]5678[O++]9(C1)[Mo]%10%11
    ([O-])([O-])O[Mo]3%12([O-])([O-])O[Mo]4%
    13([O-])([O-])O[Mo]%14%15([O-])([O-])O[M
    o]%16([O-])([O-])(O[Mo]9([O-])([O-])(O%1
    0)[O++]5%16CC(N)(C[O++]6%11%12)C[O++]7%1
    3%14)[O++]8%15C2; C1C2(C[O+2]34[Mn]5678[
    O+2]19[Mo]1%10([O+2]55[Mo]3(O1)(O[Mo]41(
    [O+2]63CC(C5)(C[O+2]74[Mo]9(O%10)(O[Mo]4
    4([O+2]8(C2)[Mo]3(O4)(O1)([O-])[O-])([O-
    ])[O-])([O-])[O-])N)([O-])[O-])([O-])[O-
    ])([O-])[O-])N    		 Mn-Mo(6)-N(2)-O(24)-C(8) cluster;
    amine-functionalised Anderson-Evans polyoxometalate
    34850
    RJW
    CHEMBL1765959
    ZINC000071318097    		 2 C28 H34 O InChI=1S/C28H34O/c1-3-4-5
    -8-17-24-20-25-26(29)18-1
    9-28(25,21(2)22-13-9-6-10
    -14-22)27(24)23-15-11-7-1
    2-16-23/h6-7,9-16,25-26,2
    9H,2-5,8,17-20H2,1H3/t25-
    ,26+,28-/m0/s1;
    ZFXMYHPLTQTTFW-REUBFRLUSA-N    		 OC1CCC2(C1CC(CCCCCC)=C2c3ccccc3)/C(c4ccc
    cc4)=C; CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](
    O)[CH]3C1)C(=C)c4ccccc4; CCCCCCC1=C(c2cc
    ccc2)[C@@]3(CC[C@@H](O)[C@@H]3C1)C(=C)c4
    ccccc4; CCCCCCC1=C(C2(CCC(C2C1)O)C(=C)c3
    ccccc3)c4ccccc4; CCCCCCC1=C([C@@]2(CC[C@
    H]([C@@H]2C1)O)C(=C)c3ccccc3)c4ccccc4    		 (1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
    34851
    RJX    		 2 C18 H13 Cl N2 O3 InChI=1S/C18H13ClN2O3/c19
    -14-3-1-2-11(6-14)7-17(22
    )21-16-10-20-9-13-5-4-12(
    18(23)24)8-15(13)16/h1-6,
    8-10H,7H2,(H,21,22)(H,23,
    24);
    UKFWXTVAPKPVEE-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cc(cc3)C(=
    O)O; OC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c
    3)c2c1; Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc
    21)C(=O)O    		 4-[2-(3-chlorophenyl)acetamido]isoquinoline-6-carboxylic acid
    34852
    RJY
    ZINC000000120878    		 2 C7 H9 N O2 S InChI=1S/C7H9NO2S/c1-3-10
    -7(9)6-4-11-5(2)8-6/h4H,3
    H2,1-2H3;
    QWWPUBQHZFHZSF-UHFFFAOYSA-N    		 CCOC(=O)c1csc(n1)C; Cc1scc(C(=O)OCC)n1;
    CCOC(=O)c1csc(C)n1    		 ethyl 2-methyl-1,3-thiazole-4-carboxylate
    34853
    RJZ
    CHEMBL5089171    		 2 C19 H18 Br N7 O InChI=1S/C19H18BrN7O/c1-1
    1-23-14-6-5-13(12-9-16(21
    )26-17(22)10-12)24-19(14)
    27(11)7-8-28-18-4-2-3-15(
    20)25-18/h2-6,9-10H,7-8H2
    ,1H3,(H4,21,22,26);
    IOUKAQLHORTKRT-UHFFFAOYSA-N    		 Cc1nc2ccc(nc2n1CCOc3cccc(n3)Br)c4cc(nc(c
    4)N)N; Cc1nc2ccc(nc2n1CCOc3cccc(Br)n3)c4
    cc(N)nc(N)c4    		 4-[3-[2-(6-bromanylpyridin-2-yl)oxyethyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
    34854
    RK0    		 1 C14 H14 N4 O3 S2 InChI=1S/C14H14N4O3S2/c1-
    8-4-5-12(6-11(8)7-15)18-2
    3(20,21)13-9(2)16-14(22-1
    3)17-10(3)19/h4-6,18H,1-3
    H3,(H,16,17,19);
    BORZWBYDXGSJEW-UHFFFAOYSA-N    		 Cc1ccc(cc1C#N)NS(=O)(=O)c2c(nc(s2)NC(=O)
    C)C; Cc1nc(NC(=O)C)sc1S(=O)(=O)Nc1cc(C#N
    )c(C)cc1; CC(=O)Nc1sc(c(C)n1)[S](=O)(=O)
    Nc2ccc(C)c(c2)C#N    		 N-{5-[(3-cyano-4-methylphenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}acetamide
    34855
    RK1    		 1 C17 H25 N3 O InChI=1S/C17H25N3O/c1-3-1
    7(10-11-18-12-13-20(17)4-
    2)16(21)19-14-15-8-6-5-7-
    9-15/h5-9,11H,3-4,10,12-1
    4H2,1-2H3,(H,19,21)/t17-/
    m1/s1;
    ZQBDTUTZFRWAGO-QGZVFWFLSA-N    		 C(C1(CC=NCCN1CC)C(=O)NCc2ccccc2)C; CCN1C
    CN=CC[C]1(CC)C(=O)NCc2ccccc2; CCC1(CC=NC
    CN1CC)C(=O)NCc2ccccc2; CC[C@@]1(CC=NCCN1
    CC)C(=O)NCc2ccccc2; CCN1CCN=CC[C@]1(CC)C
    (=O)NCc2ccccc2    		 (7R)-N-benzyl-1,7-diethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine-7-carboxamide
    34856
    RK2
    CHEMBL5092833    		 2 C20 H21 N7 O InChI=1S/C20H21N7O/c1-12(
    28-19-5-3-4-8-23-19)11-27
    -13(2)24-16-7-6-15(25-20(
    16)27)14-9-17(21)26-18(22
    )10-14/h3-10,12H,11H2,1-2
    H3,(H4,21,22,26)/t12-/m1/
    s1;
    CCUMIOKJQCVBML-GFCCVEGCSA-N    		 Cc1nc2ccc(nc2n1C[C@@H](C)Oc3ccccn3)c4cc(
    nc(c4)N)N; Cc1nc2ccc(nc2n1CC(C)Oc3ccccn3
    )c4cc(nc(c4)N)N; C[CH](Cn1c(C)nc2ccc(nc1
    2)c3cc(N)nc(N)c3)Oc4ccccn4; C[C@H](Cn1c(
    C)nc2ccc(nc12)c3cc(N)nc(N)c3)Oc4ccccn4    		 4-[2-methyl-3-[(2~{R})-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
    34857
    RK3    		 12 C17 H21 N5 O13 P2 InChI=1S/C17H21N5O13P2/c2
    3-10-7-3-30-36(26,27)35-3
    7(28,29)31-4-8-13(34-17(3
    3-7)11(10)24)12(25)16(32-
    8)22-6-19-9-14-18-1-2-21(
    14)5-20-15(9)22/h1-2,5-8,
    10-13,16-17,23-25H,3-4H2,
    (H,26,27)(H,28,29)/t7-,8-
    ,10-,11-,12-,13-,16-,17+/
    m1/s1;
    LFJBQYHLOPJAJZ-DLFWLGJNSA-N    		 c1cn2cnc3c(c2n1)ncn3C4C(C5C(O4)COP(=O)(O
    P(=O)(OCC6C(C(C(O6)O5)O)O)O)O)O; O[CH]1[
    CH](O)[CH]2O[CH]1CO[P](O)(=O)O[P](O)(=O)
    OC[CH]3O[CH]([CH](O)[CH]3O2)n4cnc5c6nccn
    6cnc45; c1cn2cnc3c(c2n1)ncn3[C@H]4[C@@H]
    ([C@H]5[C@H](O4)COP(=O)(OP(=O)(OC[C@@H]6
    [C@H]([C@H]([C@@H](O6)O5)O)O)O)O)O; O[C@
    H]1[C@@H](O)[C@H]2O[C@@H]1CO[P](O)(=O)O[
    P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O
    2)n4cnc5c6nccn6cnc45    		 (1S,3S,4R,5R,7R,15R,16S,17R)-5-imidazo[2,1-f]purin-3-yl-10,12-bis(oxidanyl)-10,12-bis(oxidanylidene)-2,6,9,11,13,18-hexaoxa-10$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{3,7}]octadecane-4,16,17-triol;
    1''-3'gc(etheno)ADPR
    34858
    RK4
    CHEMBL1496013
    ZINC000003953890    		 2 C13 H17 N O2 InChI=1S/C13H17NO2/c15-13
    (16)12-6-4-5-11(9-12)10-1
    4-7-2-1-3-8-14/h4-6,9H,1-
    3,7-8,10H2,(H,15,16);
    UIXWGRXBYZGOQK-UHFFFAOYSA-N    		 OC(=O)c1cccc(CN2CCCCC2)c1; c1cc(cc(c1)C(
    =O)O)CN2CCCCC2; C1CCN(CC1)Cc2cccc(C(=O)O
    )c2    		 3-[(piperidin-1-yl)methyl]benzoic acid
    34859
    RK5
    CHEMBL5073869    		 2 C15 H15 N3 O InChI=1S/C15H15N3O/c1-8-9
    (2)19-13-4-3-10(5-12(8)13
    )11-6-14(16)18-15(17)7-11
    /h3-7H,1-2H3,(H4,16,17,18
    );
    PZRAWCBVDRNTDQ-UHFFFAOYSA-N    		 Cc1c(oc2c1cc(cc2)c3cc(nc(c3)N)N)C; Cc1oc
    2ccc(cc2c1C)c3cc(N)nc(N)c3    		 4-(2,3-dimethyl-1-benzofuran-5-yl)pyridine-2,6-diamine
    34860
    RK6    		 2 C19 H16 Cl N3 O2 InChI=1S/C19H16ClN3O2/c1-
    21-19(25)13-5-6-16-14(9-1
    3)10-22-11-17(16)23-18(24
    )8-12-3-2-4-15(20)7-12/h2
    -7,9-11H,8H2,1H3,(H,21,25
    )(H,23,24);
    YTZPJQXEGVHVLU-UHFFFAOYSA-N    		 CNC(=O)c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)
    Cl; CNC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)c
    ncc2c1; Clc1cccc(c1)CC(=O)Nc1cncc2cc(ccc
    21)C(=O)NC    		 4-[2-(3-chlorophenyl)acetamido]-N-methylisoquinoline-7-carboxamide
    34861
    RK7    		 1 C10 H11 Br F N O3 InChI=1S/C10H11BrFNO3/c1-
    2-16-10(15)8(12)9(14)7-4-
    3-6(11)5-13-7/h3-5,8-9,14
    H,2H2,1H3/t8-,9+/m1/s1;
    JAJULJUIZXJSOC-BDAKNGLRSA-N    		 CCOC(=O)[C@H](F)[C@@H](O)c1ccc(Br)cn1; C
    COC(=O)C(C(c1ccc(cn1)Br)O)F; CCOC(=O)[C@
    @H]([C@H](c1ccc(cn1)Br)O)F; CCOC(=O)[CH]
    (F)[CH](O)c1ccc(Br)cn1; C(O)(C(C(OCC)=O)
    F)c1ccc(cn1)Br    		 ethyl (2R,3S)-3-(5-bromopyridin-2-yl)-2-fluoro-3-hydroxypropanoate
    34862
    RK8    		 3 C20 H20 Br N7 O InChI=1S/C20H20BrN7O/c1-1
    1(29-19-5-3-4-16(21)26-19
    )10-28-12(2)24-15-7-6-14(
    25-20(15)28)13-8-17(22)27
    -18(23)9-13/h3-9,11H,10H2
    ,1-2H3,(H4,22,23,27)/t11-
    /m0/s1;
    POSGRZQCKOTBHE-NSHDSACASA-N    		 Cc1nc2ccc(nc2n1C[C@H](C)Oc3cccc(n3)Br)c4
    cc(nc(c4)N)N; C[C@@H](Cn1c(C)nc2ccc(nc12
    )c3cc(N)nc(N)c3)Oc4cccc(Br)n4; Cc1nc2ccc
    (nc2n1CC(C)Oc3cccc(n3)Br)c4cc(nc(c4)N)N;
    C[CH](Cn1c(C)nc2ccc(nc12)c3cc(N)nc(N)c3
    )Oc4cccc(Br)n4    		 4-[3-[(2~{S})-2-(6-bromanylpyridin-2-yl)oxypropyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
    34863
    RK9    		 1 C14 H14 N4 O3 S2 InChI=1S/C14H14N4O3S2/c1-
    3-12(19)17-14-16-9(2)13(2
    2-14)23(20,21)18-11-6-4-5
    -10(7-11)8-15/h4-7,18H,3H
    2,1-2H3,(H,16,17,19);
    AUZRVQWOOJLPJO-UHFFFAOYSA-N    		 Cc1nc(NC(=O)CC)sc1S(=O)(=O)Nc1cc(C#N)ccc
    1; CCC(=O)Nc1sc(c(C)n1)[S](=O)(=O)Nc2ccc
    c(c2)C#N; CCC(=O)Nc1nc(c(s1)S(=O)(=O)Nc2
    cccc(c2)C#N)C    		 N-{5-[(3-cyanophenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}propanamide
    34864
    RKA
    CHEMBL1235694
    ZINC000035307806    		 0 C30 H25 N5 InChI=1S/C30H25N5/c31-29(
    23-7-3-1-4-8-23)33-25-15-
    11-21(12-16-25)27-19-20-2
    8(35-27)22-13-17-26(18-14
    -22)34-30(32)24-9-5-2-6-1
    0-24/h1-20,35H,(H2,31,33)
    (H2,32,34);
    AXUZUHYCWFMCLV-UHFFFAOYSA-N    		 [H]N=C(c1ccccc1)Nc2ccc(cc2)c3ccc([nH]3)c
    4ccc(cc4)NC(=N[H])c5ccccc5; [H]/N=C(/c1c
    cccc1)\Nc2ccc(cc2)c3ccc([nH]3)c4ccc(cc4)
    N/C(=N/[H])/c5ccccc5; [N@H]=C(c1ccccc1)N
    c5ccc(c4ccc(c3ccc(NC(=[N@H])c2ccccc2)cc3
    )n4)cc5; N=C(Nc1ccc(cc1)c2[nH]c(cc2)c3cc
    c(NC(=N)c4ccccc4)cc3)c5ccccc5    		 N,N'-(1H-PYRROLE-2,5-DIYLDI-4,1-PHENYLENE)DIBENZENECARBOXIMIDAMIDE
    34865
    RKC    		 2 C21 H17 Cl N2 O2 InChI=1S/C21H17ClN2O2/c22
    -15-5-6-19-17(11-15)21(8-
    10-26-19)7-9-24(20(21)25)
    18-13-23-12-14-3-1-2-4-16
    (14)18/h1-6,11-13H,7-10H2
    /t21-/m1/s1;
    ZNASZZIYVWAOJK-OAQYLSRUSA-N    		 c1ccc2c(c1)cncc2N3CCC4(C3=O)CCOc5c4cc(cc
    5)Cl; c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CC
    Oc5c4cc(cc5)Cl; Clc1ccc2OCC[C]3(CCN(C3=O
    )c4cncc5ccccc45)c2c1; Clc1ccc2OCC[C@]3(C
    CN(C3=O)c4cncc5ccccc45)c2c1; Clc1ccc2OCC
    C3(CCN(C3=O)c3cncc4ccccc43)c2c1    		 (3'R)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-pyrrolidin]-2'-one
    34866
    RKD    		 3 C17 H17 Cl N3 O InChI=1S/C17H16ClN3O/c18-
    16-7-5-15(6-8-16)17(22,11
    -19)14-3-1-12(2-4-14)13-9
    -20-21-10-13/h1-10,22H,11
    ,19H2,(H,20,21)/p+1/t17-/
    m0/s1;
    IIRWNGPLJQXWFJ-KRWDZBQOSA-O    		 [NH3+]C[C](O)(c1ccc(Cl)cc1)c2ccc(cc2)c3c
    [nH]nc3; c1cc(ccc1c2c[nH]nc2)C(C[NH3+])(
    c3ccc(cc3)Cl)O; c1cc(ccc1c2c[nH]nc2)[C@@
    ](C[NH3+])(c3ccc(cc3)Cl)O; Clc1ccc(cc1)C
    (O)(c3ccc(c2cnnc2)cc3)C[NH3+]; [NH3+]C[C
    @@](O)(c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3    		 (2S)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1H-pyrazol-4-yl)phenyl]ethanaminium;
    (1S)-2-AMINO-1-(4-CHLOROPHENYL)-1-(4-(1H-PYRAZOL-4-YL)PHENYL)ETHAN-1-OL
    34867
    RKE
    CHEMBL467505
    ZINC000036294079    		 10 C13 H16 Cl N O InChI=1S/C13H16ClNO/c1-15
    -13(9-5-4-8-12(13)16)10-6
    -2-3-7-11(10)14/h2-3,6-7,
    15H,4-5,8-9H2,1H3/t13-/m1
    /s1;
    YQEZLKZALYSWHR-CYBMUJFWSA-N    		 CNC1(CCCCC1=O)c2ccccc2Cl; CN[C]1(CCCCC1=
    O)c2ccccc2Cl; Clc1c(cccc1)C2(NC)C(=O)CCC
    C2; CN[C@]1(CCCCC1=O)c2ccccc2Cl    		 (R)-ketamine;
    (2R)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone
    34868
    RKF    		 0 C38 H20 F2 N12 Ru InChI=1S/C18H8F2N4.2C10H6
    N4.Ru/c19-11-7-13-14(8-12
    (11)20)24-18-10-4-2-6-22-
    16(10)15-9(17(18)23-13)3-
    1-5-21-15;2*1-2-8-10(14-6
    -4-12-8)9-7(1)11-3-5-13-9
    ;/h1-8H;2*1-6H;/q;;;+2;
    DYCZIOAIFCZYGH-UHFFFAOYSA-N    		 c1cc2c3c4c1N=CC=[N]4[Ru+2]56([N]3=CC=N2)
    ([N]7=C8C(=CC=C7)c9c(nc1cc(c(cc1n9)F)F)C
    1=CC=C[N]5=C18)[N]1=CC=Nc2c1c1c(cc2)N=CC
    =[N]61    		 (11,12-difluorodipyrido[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+)
    34869
    RKG    		 1 C12 H15 N3 O3 InChI=1S/C12H15N3O3/c1-17
    -11(16)15-4-7-2-9-10-8(13
    -6-14-10)3-12(7,5-15)18-9
    /h6-7,9H,2-5H2,1H3,(H,13,
    14)/t7-,9-,12+/m0/s1;
    FQKSXZLOQOIXHN-QOSJWCAFSA-N    		 COC(=O)N1C[CH]2C[CH]3O[C]2(C1)Cc4[nH]cnc
    34; COC(=O)N1CC2CC3c4c([nH]cn4)CC2(C1)O3
    ; C3C21C(CN(C(OC)=O)C1)CC(O2)c4c3ncn4; C
    OC(=O)N1C[C@@H]2C[C@H]3c4c([nH]cn4)C[C@]
    2(C1)O3; COC(=O)N1C[C@@H]2C[C@@H]3O[C@@]
    2(C1)Cc4[nH]cnc34    		 methyl (4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carboxylate
    34870
    RKH
    CHEMBL5094822    		 2 C14 H13 N3 O InChI=1S/C14H13N3O/c1-8-4
    -11-5-9(2-3-12(11)18-8)10
    -6-13(15)17-14(16)7-10/h2
    -7H,1H3,(H4,15,16,17);
    BMBIGEJCNXQYPN-UHFFFAOYSA-N    		 Cc1cc2cc(ccc2o1)c3cc(nc(c3)N)N; Cc1oc2cc
    c(cc2c1)c3cc(N)nc(N)c3    		 4-(2-methyl-1-benzofuran-5-yl)pyridine-2,6-diamine
    34871
    RKI    		 1 C16 H13 N3 O3 S InChI=1S/C16H13N3O3S/c20-
    13(21)7-10-2-1-3-11(6-10)
    8-17-16(22)14-15-12(4-5-2
    3-15)18-9-19-14/h1-6,9H,7
    -8H2,(H,17,22)(H,20,21);
    VCJDDYFVULHGFW-UHFFFAOYSA-N    		 O=C(O)Cc1cccc(c1)CNC(=O)c1ncnc2ccsc12; c
    1cc(cc(c1)CNC(=O)c2c3c(ccs3)ncn2)CC(=O)O
    ; OC(=O)Cc1cccc(CNC(=O)c2ncnc3ccsc23)c1    		 (3-{[(thieno[3,2-d]pyrimidine-4-carbonyl)amino]methyl}phenyl)acetic acid
    34872
    RKJ    		 2 C14 H21 N3 O2 InChI=1S/C14H21N3O2/c1-4-
    17-6-9-5-10-12-11(8(2)15-
    19-12)13(18)14(9,7-17)16(
    10)3/h9-10,13,18H,4-7H2,1
    -3H3/t9-,10-,13+,14+/m0/s
    1;
    BZPBUUKNGNRKPU-DUBDDPSESA-N    		 CCN1C[C@@H]2C[C@H]3c4c(c(no4)C)[C@H]([C@
    ]2(C1)N3C)O; CCN1C[CH]2C[CH]3N(C)[C]2(C1
    )[CH](O)c4c(C)noc34; CCN1C[C@@H]2C[C@@H]
    3N(C)[C@@]2(C1)[C@H](O)c4c(C)noc34; CCN1
    CC2CC3c4c(c(no4)C)C(C2(C1)N3C)O; N1(C3c4
    onc(C)c4C(C12C(CN(C2)CC)C3)O)C    		 (4R,4aS,7aS,9S)-6-ethyl-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol
    34873
    RKK
    CHEMBL5091644    		 2 C19 H26 N6 InChI=1S/C19H26N6/c1-3-5-
    7-18-22-15-9-8-14(13-11-1
    6(20)24-17(21)12-13)23-19
    (15)25(18)10-6-4-2/h8-9,1
    1-12H,3-7,10H2,1-2H3,(H4,
    20,21,24);
    IQINXSAAPBBCLN-UHFFFAOYSA-N    		 CCCCn1c(CCCC)nc2ccc(nc12)c3cc(N)nc(N)c3;
    CCCCc1nc2ccc(nc2n1CCCC)c3cc(nc(c3)N)N    		 4-(2,3-dibutylimidazo[4,5-b]pyridin-5-yl)pyridine-2,6-diamine;
    4-{2,3-dibutyl-3H-imidazo[4,5-b]pyridin-5-yl}pyridine-2,6-diamine
    34874
    RKL    		 0 C38 H22 N12 Ru InChI=1S/C18H10N4.2C10H6N
    4.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*1-2-8-10(14-6-4-12-8)
    9-7(1)11-3-5-13-9;/h1-10H
    ;2*1-6H;/q;;;+2;
    PIKVAZQLFXBUSD-UHFFFAOYSA-N    		 [Ru++]|1|2|3(|n4cccc5c4c6n|1cccc6c7nc8cc
    ccc8nc57)(|n9ccnc%10ccc%11nccn|2c%11c9%1
    0)|n%12ccnc%13ccc%14nccn|3c%14c%12%13; c
    1ccc2c(c1)nc3c(n2)C4=CC=C[N]5=C4C6=[N]([
    Ru+2]578([N]9=C1C(=NC=C9)C=CC2=NC=C[N]7=
    C21)[N]1=C2C(=NC=C1)C=CC1=NC=C[N]8=C12)C
    =CC=C36; n1c3c6c5c4c(c3nc2c1cccc2)cccn4[
    Ru+2]%12%10(n5ccc6)(n7c9c(ncc7)ccc8nccn%
    10c89)n%13c%14c%11c(nccn%11%12)ccc%14ncc
    %13    		 Ru(tap)2(dppz) complex
    34875
    RKM    		 0 C39 H24 N12 Ru InChI=1S/C19H12N4.2C10H6N
    4.Ru/c1-11-6-7-14-15(10-1
    1)23-19-13-5-3-9-21-17(13
    )16-12(18(19)22-14)4-2-8-
    20-16;2*1-2-8-10(14-6-4-1
    2-8)9-7(1)11-3-5-13-9;/h2
    -10H,1H3;2*1-6H;;
    IUORKEDPZTZOCS-UHFFFAOYSA-N    		 [Ru].Cc1ccc2nc3c4cccnc4c5ncccc5c3nc2c1.c
    6cnc7c(ccc8nccnc78)n6.c9cncc(cccnccnc)n9
    ; n3c2ccc1nccnc1c2n(cc3)[Ru]9(n5c4c8c(c6
    nc7c(nc6c4ccc5)ccc(c7)C)cccn89)nccc(nccn
    )cccncc; Cc1ccc2c(c1)nc3c4c5c6c(c3n2)C=C
    C=[N]6[Ru]78([N]5=CC=C4)([N]9=CC=Nc1c9c2
    c(cc1)N=CC=[N]72)[N]1=CC=Nc2c1c1c(cc2)N=
    CC=[N]81    		 (11-methyldipyrido[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
    34876
    RKN    		 2 C14 H15 Cl N InChI=1S/C14H14ClN/c1-16-
    10-11-7-8-13(14(15)9-11)1
    2-5-3-2-4-6-12/h2-9,16H,1
    0H2,1H3/p+1;
    MDDYEXZTZUUWBH-UHFFFAOYSA-O    		 C[NH2+]Cc1ccc(c(Cl)c1)c2ccccc2; C[NH2+]C
    c1ccc(c(c1)Cl)c2ccccc2    		 (3-chloranyl-4-phenyl-phenyl)methyl-methyl-azanium
    34877
    RKO
    ZINC000000051639    		 6 C14 H11 Cl N4 O S InChI=1S/C14H11ClN4OS/c15
    -9-5-6-12(16-7-9)19-13(20
    )8-21-14-17-10-3-1-2-4-11
    (10)18-14/h1-7H,8H2,(H,17
    ,18)(H,16,19,20);
    OOYJNUNOVRCHJZ-UHFFFAOYSA-N    		 Clc1ccc(NC(=O)CSc2[nH]c3ccccc3n2)nc1; c1
    ccc2c(c1)[nH]c(n2)SCC(=O)Nc3ccc(cn3)Cl    		 2-(1~{H}-benzimidazol-2-ylsulfanyl)-~{N}-(5-chloranylpyridin-2-yl)ethanamide
    34878
    RKP    		 0 C42 H26 N8 Ru InChI=1S/C18H10N4.2C12H8N
    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*1-3-9-5-6-10-4-2-8-14
    -12(10)11(9)13-7-1;/h1-10
    H;2*1-8H;;
    OYSRBLHMGIHFCB-UHFFFAOYSA-N    		 c1ccc2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]
    78([N]5=CC=C4)([N]9=CC=Cc1c9c2c(cc1)C=CC
    =[N]72)[N]1=CC=Cc2c1c1c(cc2)C=CC=[N]81;
    n1c3c6c5c4c(c3nc2c1cccc2)cccn4[Ru]%10%14
    (n5ccc6)(n8c7c9c(ccc7ccc8)cccn9%10)n%12c
    ccc%11ccc%13c(c%11%12)n%14ccc%13; [Ru]|1
    |2|3(|n4cccc5ccc6cccn|1c6c45)(|n7cccc8cc
    c9cccn|2c9c78)|n%10cccc%11c%10c%12n|3ccc
    c%12c%13nc%14ccccc%14nc%11%13    		 Lambda-Ru(phen)2(dppz) complex
    34879
    RKQ
    CHEMBL5088511    		 1 C20 H20 N6 O InChI=1S/C20H20N6O/c1-13-
    23-17-8-7-16(14-11-18(21)
    25-19(22)12-14)24-20(17)2
    6(13)9-10-27-15-5-3-2-4-6
    -15/h2-8,11-12H,9-10H2,1H
    3,(H4,21,22,25);
    XQMMPFLQOCIGRW-UHFFFAOYSA-N    		 Cc1nc2ccc(nc2n1CCOc3ccccc3)c4cc(nc(c4)N)
    N; Cc1nc2ccc(nc2n1CCOc3ccccc3)c4cc(N)nc(
    N)c4    		 4-[2-methyl-3-(2-phenoxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
    34880
    RKR    		 2 C19 H18 Cl N3 O InChI=1S/C19H18ClN3O/c1-2
    3(2)16-7-6-14-11-21-12-18
    (17(14)10-16)22-19(24)9-1
    3-4-3-5-15(20)8-13/h3-8,1
    0-12H,9H2,1-2H3,(H,22,24);
    YDRXFINTBCAEPL-UHFFFAOYSA-N    		 CN(C)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl
    ; Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)N(C
    )C; CN(C)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)
    c2c1    		 2-(3-chlorophenyl)-N-[6-(dimethylamino)isoquinolin-4-yl]acetamide
    34881
    RKS
    ZINC000058638710    		 6 C24 H36 N4 O10 InChI=1S/C24H36N4O10/c1-1
    5(29)27(36)13-6-4-10-18(2
    5-22(33)17-9-8-12-20(31)2
    1(17)32)23(34)26-19(24(35
    )38-3)11-5-7-14-28(37)16(
    2)30/h8-9,12,18-19,31-32,
    36-37H,4-7,10-11,13-14H2,
    1-3H3,(H,25,33)(H,26,34)/
    t18-,19+/m1/s1;
    WXZHDJXCVBLPHY-MOPGFXCFSA-N    		 CC(=O)N(CCCCC(C(=O)NC(CCCCN(C(=O)C)O)C(=
    O)OC)NC(=O)c1cccc(c1O)O)O; COC(=O)[CH](C
    CCCN(O)C(C)=O)NC(=O)[CH](CCCCN(O)C(C)=O)
    NC(=O)c1cccc(O)c1O; COC(=O)[C@H](CCCCN(O
    )C(C)=O)NC(=O)[C@@H](CCCCN(O)C(C)=O)NC(=
    O)c1cccc(O)c1O; CC(=O)N(CCCC[C@H](C(=O)N
    [C@@H](CCCCN(C(=O)C)O)C(=O)OC)NC(=O)c1cc
    cc(c1O)O)O; O=C(OC)C(NC(=O)C(NC(=O)c1ccc
    c(O)c1O)CCCCN(O)C(=O)C)CCCCN(O)C(=O)C    		 methyl N~6~-acetyl-N~2~-[(2,3-dihydroxyphenyl)carbonyl]-N~6~-hydroxy-D-lysyl-N~6~-acetyl-N~6~-hydroxy-L-lysinate;
    2,3-catecholamide bis-lysine(hydroxamate) methyl ester
    34882
    RKT
    ZINC000002539651    		 0 C10 H6 N4 InChI=1S/C10H6N4/c1-2-8-1
    0(14-6-4-12-8)9-7(1)11-3-
    5-13-9/h1-6H;
    CVSGFMWKZVZOJD-UHFFFAOYSA-N    		 c1cc2c(c3c1nccn3)nccn2; n1c3c(ncc1)ccc2n
    ccnc23; c1cnc2c(ccc3nccnc23)n1    		 pyrazino[2,3-f]quinoxaline
    34883
    RKU    		 1 C17 H13 Br F N3 O3 InChI=1S/C17H13BrFN3O3/c1
    8-10-3-1-9(2-4-10)13(7-15
    (23)24)22-17(25)12-5-11(1
    9)6-14-16(12)21-8-20-14/h
    1-6,8,13H,7H2,(H,20,21)(H
    ,22,25)(H,23,24)/t13-/m0/
    s1;
    QCPOODMPJHYVRY-ZDUSSCGKSA-N    		 OC(=O)C[CH](NC(=O)c1cc(F)cc2[nH]cnc12)c3
    ccc(Br)cc3; Brc1ccc(cc1)C(CC(=O)O)NC(=O)
    c1cc(F)cc2[NH]cnc12; c1cc(ccc1C(CC(=O)O)
    NC(=O)c2cc(cc3c2nc[nH]3)F)Br; c1cc(ccc1[
    C@H](CC(=O)O)NC(=O)c2cc(cc3c2nc[nH]3)F)B
    r; OC(=O)C[C@H](NC(=O)c1cc(F)cc2[nH]cnc1
    2)c3ccc(Br)cc3    		 (3S)-3-(4-bromophenyl)-3-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]propanoic acid
    34884
    RKV
    ZINC000005177747    		 2 C9 H8 N2 O3 InChI=1S/C9H8N2O3/c1-11-7
    (9(12)13)5-6(10-11)8-3-2-
    4-14-8/h2-5H,1H3,(H,12,13
    );
    MOPCEJWYTICWJM-UHFFFAOYSA-N    		 c1c(n(nc1c2ccco2)C)C(O)=O; Cn1c(cc(n1)c2
    ccco2)C(=O)O; Cn1nc(cc1C(O)=O)c2occc2    		 3-(furan-2-yl)-1-methyl-1H-pyrazole-5-carboxylic acid
    34885
    RKW
    CHEMBL5070119    		 2 C16 H16 N4 O2 InChI=1S/C16H16N4O2/c1-18
    -9-16(21)20-15-8-12(7-14(
    17)19-15)10-2-3-13-11(6-1
    0)4-5-22-13/h2-8,18H,9H2,
    1H3,(H3,17,19,20,21);
    QTOHGLNFWYFLSB-UHFFFAOYSA-N    		 CNCC(=O)Nc1cc(cc(N)n1)c2ccc3occc3c2; CNC
    C(=O)Nc1cc(cc(n1)N)c2ccc3c(c2)cco3    		 ~{N}-[6-azanyl-4-(1-benzofuran-5-yl)pyridin-2-yl]-2-(methylamino)ethanamide
    34886
    RKX
    CHEMBL3138844
    ZINC000000391171    		 1 C8 H10 N2 O InChI=1S/C8H10N2O/c1-11-7
    -4-2-6(3-5-7)8(9)10/h2-5H
    ,1H3,(H3,9,10);
    CSISQILZUHMAJB-UHFFFAOYSA-N    		 COc1ccc(cc1)C(=N)N; [H]/N=C(/c1ccc(cc1)O
    C)\N; COc1ccc(cc1)C(N)=N    		 4-methoxybenzenecarboximidamide
    34887
    RKY
    CHEMBL1349957
    ZINC000003888072    		 3 C13 H14 O5 InChI=1S/C13H14O5/c14-10(
    3-5-13(15)16)9-2-4-11-12(
    8-9)18-7-1-6-17-11/h2,4,8
    H,1,3,5-7H2,(H,15,16);
    RQYNFIARXFWNDM-UHFFFAOYSA-N    		 OC(=O)CCC(=O)c1ccc2OCCCOc2c1; c1cc2c(cc1
    C(=O)CCC(=O)O)OCCCO2; c1cc(C(CCC(O)=O)=O
    )cc2c1OCCCO2    		 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid
    34888
    RKZ
    CHEMBL4575900    		 2 C21 H22 N6 O InChI=1S/C21H22N6O/c1-13(
    28-16-6-4-3-5-7-16)12-27-
    14(2)24-18-9-8-17(25-21(1
    8)27)15-10-19(22)26-20(23
    )11-15/h3-11,13H,12H2,1-2
    H3,(H4,22,23,26)/t13-/m1/
    s1;
    PUGXENIKUPHCAF-CYBMUJFWSA-N    		 Cc1nc2ccc(nc2n1CC(C)Oc3ccccc3)c4cc(nc(c4
    )N)N; C[CH](Cn1c(C)nc2ccc(nc12)c3cc(N)nc
    (N)c3)Oc4ccccc4; Cc1nc2ccc(nc2n1C[C@@H](
    C)Oc3ccccc3)c4cc(nc(c4)N)N; C[C@H](Cn1c(
    C)nc2ccc(nc12)c3cc(N)nc(N)c3)Oc4ccccc4    		 4-[2-methyl-3-[(2~{R})-2-phenoxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
    34889
    RL0    		 2 C19 H18 Cl N3 O3 S InChI=1S/C19H18ClN3O3S/c1
    -23(27(2,25)26)16-7-6-14-
    11-21-12-18(17(14)10-16)2
    2-19(24)9-13-4-3-5-15(20)
    8-13/h3-8,10-12H,9H2,1-2H
    3,(H,22,24);
    NWQAGGFPSKOROJ-UHFFFAOYSA-N    		 CN(c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl)S
    (=O)(=O)C; CN(c1ccc2cncc(NC(=O)Cc3cccc(C
    l)c3)c2c1)[S](C)(=O)=O; Clc1cccc(c1)CC(=
    O)Nc1cncc2ccc(cc21)N(C)S(C)(=O)=O    		 2-(3-chlorophenyl)-N-{6-[(methanesulfonyl)(methyl)amino]isoquinolin-4-yl}acetamide
    34890
    RL1
    CHEMBL3260476
    ZINC000098209367    		 1 C22 H17 Br N4 O3 InChI=1S/C22H17BrN4O3/c23
    -15-5-6-20-24-25-21(27(20
    )12-15)16-9-17(19(29)10-1
    8(16)28)22(30)26-8-7-13-3
    -1-2-4-14(13)11-26/h1-6,9
    -10,12,28-29H,7-8,11H2;
    PQZGUYBCXAZFGQ-UHFFFAOYSA-N    		 c1ccc2c(c1)CCN(C2)C(=O)c3cc(c(cc3O)O)c4n
    nc5n4cc(cc5)Br; Oc1cc(O)c(cc1C(=O)N2CCc3
    ccccc3C2)c4nnc5ccc(Br)cn45; Brc1ccc2nnc(
    n2c1)c3cc(c(O)cc3O)C(=O)N5Cc4c(cccc4)CC5    		 [5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](3,4-dihydroisoquinolin-2(1H)-yl)methanone
    34891
    RL2
    DB03691
    ZINC000012503756    		 1 C19 H28 N2 O5 InChI=1S/C19H28N2O5/c1-13
    (2)10-11-20-18(25)15(9-8-
    14-6-4-3-5-7-14)21-19(26)
    16(22)12-17(23)24/h3-7,13
    ,15-16,22H,8-12H2,1-2H3,(
    H,20,25)(H,21,26)(H,23,24
    )/t15-,16-/m0/s1;
    KVZMXOVSHIMGNA-HOTGVXAUSA-N    		 CC(C)CCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H
    ](CC(=O)O)O; CC(C)CCNC(=O)[CH](CCc1ccccc
    1)NC(=O)[CH](O)CC(O)=O; CC(C)CCNC(=O)C(C
    Cc1ccccc1)NC(=O)C(CC(=O)O)O; CC(C)CCNC(=
    O)[C@H](CCc1ccccc1)NC(=O)[C@@H](O)CC(O)=
    O; O=C(O)CC(O)C(=O)NC(C(=O)NCCC(C)C)CCc1
    ccccc1    		 N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-L-HOMOPHENYLALANYL-AMINO-2-METHYLBUTANE;
    WRR-112
    34892
    RL3
    CHEMBL3260475
    ZINC000098209368    		 1 C18 H18 Br N5 O3 InChI=1S/C18H18BrN5O3/c1-
    22-4-6-23(7-5-22)18(27)13
    -8-12(14(25)9-15(13)26)17
    -21-20-16-3-2-11(19)10-24
    (16)17/h2-3,8-10,25-26H,4
    -7H2,1H3;
    MORDYVAZUXQMHB-UHFFFAOYSA-N    		 O=C(N1CCN(C)CC1)c4cc(c3nnc2ccc(Br)cn23)c
    (O)cc4O; CN1CCN(CC1)C(=O)c2cc(c(O)cc2O)c
    3nnc4ccc(Br)cn34; CN1CCN(CC1)C(=O)c2cc(c
    (cc2O)O)c3nnc4n3cc(cc4)Br    		 [5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](4-methylpiperazin-1-yl)methanone
    34893
    RL4    		 8 C29 H33 N O2 InChI=1S/C29H33NO2/c1-21-
    6-5-17-30(21)18-19-32-26-
    13-9-23(10-14-26)29-27(22
    -7-3-2-4-8-22)15-11-24-20
    -25(31)12-16-28(24)29/h2-
    4,7-10,12-14,16,20-21,27,
    29,31H,5-6,11,15,17-19H2,
    1H3/t21-,27-,29+/m1/s1;
    MMWIJVMRMZLIPV-NRZUKODWSA-N    		 C[C@@H]1CCCN1CCOc2ccc(cc2)[C@H]3[C@H](CC
    c4cc(O)ccc34)c5ccccc5; CC1CCCN1CCOc2ccc(
    cc2)C4c3ccc(O)cc3CCC4c5ccccc5; C[C@@H]1C
    CCN1CCOc2ccc(cc2)[C@@H]3c4ccc(cc4CC[C@@H
    ]3c5ccccc5)O; C[CH]1CCCN1CCOc2ccc(cc2)[C
    H]3[CH](CCc4cc(O)ccc34)c5ccccc5; CC1CCCN
    1CCOc2ccc(cc2)C3c4ccc(cc4CCC3c5ccccc5)O    		 (5R,6S)-5-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
    34894
    RL5    		 1 C12 H15 N5 O3 S InChI=1S/C12H15N5O3S/c1-2
    -13-12-15-5-9(21-12)10(18
    )14-3-4-17-6-8(11(19)20)1
    6-7-17/h5-7H,2-4H2,1H3,(H
    ,13,15)(H,14,18)(H,19,20);
    XUTVGWPXCMPLPZ-UHFFFAOYSA-N    		 CCNc1ncc(s1)C(=O)NCCn2cc(nc2)C(=O)O; CCN
    c1sc(cn1)C(=O)NCCn2cnc(c2)C(O)=O; CCNc1n
    cc(s1)C(=O)NCCn1cc(nc1)C(=O)O    		 1-(2-{[2-(ethylamino)-1,3-thiazole-5-carbonyl]amino}ethyl)-1H-imidazole-4-carboxylic acid
    34895
    RL6    		 1 C11 H9 Cl2 N O InChI=1S/C11H9Cl2NO/c1-6-
    3-4-9-10(11(6)13)8(12)5-1
    4(9)7(2)15/h3-5H,1-2H3;
    IETDZXPYBWJKDH-UHFFFAOYSA-N    		 Cc1ccc2c(c1Cl)c(cn2C(=O)C)Cl; CC(=O)n1cc
    (Cl)c2c(Cl)c(C)ccc12    		 1-[3,4-bis(chloranyl)-5-methyl-indol-1-yl]ethanone
    34896
    RL7
    CHEMBL4635646    		 1 C17 H16 F4 N2 O InChI=1S/C17H16F4N2O/c1-9
    -11(8-22-15(9)16(24)23-13
    -4-5-13)6-10-2-3-12(7-14(
    10)18)17(19,20)21/h2-3,7-
    8,13,22H,4-6H2,1H3,(H,23,
    24);
    HLDSAPKKTAWHGH-UHFFFAOYSA-N    		 Cc1c(Cc2ccc(cc2F)C(F)(F)F)c[nH]c1C(=O)NC
    3CC3; C(c1c(cc(cc1)C(F)(F)F)F)c3c(c(C(=O
    )NC2CC2)nc3)C; Cc1c(c[nH]c1C(=O)NC2CC2)C
    c3ccc(cc3F)C(F)(F)F    		 N-cyclopropyl-4-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-methyl-1H-pyrrole-2-carboxamide
    34897
    RL8    		 2 C19 H16 Cl N3 O2 InChI=1S/C19H16ClN3O2/c1-
    21-19(25)13-5-6-14-10-22-
    11-17(16(14)9-13)23-18(24
    )8-12-3-2-4-15(20)7-12/h2
    -7,9-11H,8H2,1H3,(H,21,25
    )(H,23,24);
    MQGFIRADDQPUFN-UHFFFAOYSA-N    		 CNC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2
    c1; Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)C
    (=O)NC; CNC(=O)c1ccc2cncc(c2c1)NC(=O)Cc3
    cccc(c3)Cl    		 4-[2-(3-chlorophenyl)acetamido]-N-methylisoquinoline-6-carboxamide
    34898
    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
    34899
    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
    34900
    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+
    34901
    RLC    		 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
    34902
    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
    34903
    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
    34904
    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
    34905
    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
    34906
    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
    34907
    RLK    		 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
    34908
    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
    34909
    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
    34910
    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
    34911
    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
    34912
    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
    34913
    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
    34914
    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
    34915
    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
    34916
    RLU    		 1 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
    34917
    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
    34918
    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
    34919
    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
    34920
    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
    34921
    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
    34922
    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
    34923
    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
    34924
    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
    34925
    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
    34926
    RM5    		 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
    34927
    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
    34928
    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
    34929
    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
    34930
    RM9
    CHEMBL4633785    		 5 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
    34931
    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
    34932
    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
    34933
    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
    34934
    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
    34935
    RME    		 2 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
    34936
    RMF
    CHEMBL4877117    		 7 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
    34937
    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
    34938
    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
    34939
    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
    34940
    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
    34941
    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+
    34942
    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
    34943
    RMN
    CHEMBL292411
    DB02280
    ZINC000000164392    		 38 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
    34944
    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
    34945
    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
    34946
    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
    34947
    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
    34948
    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
    34949
    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
    34950
    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
    34951
    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
    34952
    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
    34953
    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
    34954
    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
    34955
    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
    34956
    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
    34957
    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
    34958
    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
    34959
    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
    34960
    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
    34961
    RN5    		 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
    34962
    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
    34963
    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
    34964
    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)
    34965
    RN9    		 4 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
    34966
    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
    34967
    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
    34968
    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
    34969
    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
    34970
    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
    34971
    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
    34972
    RNG
    ZINC000058632541    		 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
    34973
    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
    34974
    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
    34975
    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
    34976
    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
    34977
    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
    34978
    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
    34979
    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
    34980
    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
    34981
    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
    34982
    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}
    34983
    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
    34984
    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
    34985
    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
    34986
    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
    34987
    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
    34988
    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
    34989
    RNY    		 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
    34990
    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
    34991
    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
    34992
    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
    34993
    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
    34994
    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
    34995
    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
    34996
    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
    34997
    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
    34998
    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
    34999
    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
    35000
    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
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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