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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
    41601
    X4C
    CHEMBL3288410
    ZINC000098209601    		 2 C23 H21 N5 InChI=1S/C23H21N5/c1-16-9
    -10-20-19(15-16)26-22(28(
    20)18-7-4-3-5-8-18)12-11-
    21-25-17(2)23-24-13-6-14-
    27(21)23/h3-10,13-15H,11-
    12H2,1-2H3;
    VOYXDWSUNQJWTO-UHFFFAOYSA-N    		 Cc1ccc2c(c1)nc(n2c3ccccc3)CCc4nc(c5n4ccc
    n5)C; Cc1ccc2n(c(CCc3nc(C)c4ncccn34)nc2c
    1)c5ccccc5; n2c1cc(ccc1n(c2CCc4nc(c3nccc
    n34)C)c5ccccc5)C    		 8-methyl-6-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-a]pyrimidine
    41602
    X4D
    CHEMBL3288411
    ZINC000098209602    		 2 C22 H19 N5 InChI=1S/C22H19N5/c1-16-9
    -10-20-19(14-16)25-22(26(
    20)17-6-3-2-4-7-17)12-11-
    21-23-15-18-8-5-13-24-27(
    18)21/h2-10,13-15H,11-12H
    2,1H3;
    UVMQXAHTUGJOHF-UHFFFAOYSA-N    		 n1c(n2ncccc2c1)CCc5nc3cc(ccc3n5c4ccccc4)
    C; Cc1ccc2c(c1)nc(n2c3ccccc3)CCc4ncc5n4n
    ccc5; Cc1ccc2n(c(CCc3ncc4cccnn34)nc2c1)c
    5ccccc5    		 7-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-b]pyridazine
    41603
    X4E    		 1 C53 H38 Ir N6 O S2 InChI=1S/C19H18N4O.2C17H1
    0NS.Ir/c24-19(9-7-15-4-3-
    10-20-12-15)23-14-16-6-8-
    18(22-13-16)17-5-1-2-11-2
    1-17;2*1-3-7-14-12(5-1)9-
    10-15(18-14)17-11-13-6-2-
    4-8-16(13)19-17;/h1-6,8,1
    0-13H,7,9,14H2,(H,23,24);
    2*1-10H;/q;;;+1;
    LVRVDIUEVNJJBT-UHFFFAOYSA-N    		 c1ccc2c(c1)c3c(s2)C4=CC=C5C=CC=CC5=[N]4[
    Ir+]367(c8c9ccccc9sc8C1=CC=C2C=CC=CC2=[N
    ]61)[N]1=CC=CC=C1C1=CC=C(C=[N]71)CNC(=O)
    CCc1cccnc1; O=C(CCc1cccnc1)NCc2ccc(nc2)c
    3ccccn3.s4c5ccccc5c([Ir+]c6c(sc7ccccc67)
    c8ccc9ccccc9n8)c4c%10ccc%11ccccc%11n%10;
    O=C(CCc1cccnc1)NCc1ccc2c3ccccn3[Ir+]34(
    c5c6ccccc6sc5c5ccc6ccccc6n53)(c3c5ccccc5
    sc3c3ccc5ccccc5n34)n2c1    		 {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-3-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)-1-benzothiophen-3-yl-kappaC~3~]iridium(1+)
    41604
    X4F    		 1 C20 H26 N6 O InChI=1S/C20H26N6O/c1-13(
    2)15-10-23-26-19(22-9-14-
    6-4-3-5-7-14)8-18(25-20(1
    5)26)24-16-11-21-12-17(16
    )27/h3-8,10,13,16-17,21-2
    2,27H,9,11-12H2,1-2H3,(H,
    24,25)/t16-,17+/m0/s1;
    SMVTWEKPNPYGQX-DLBZAZTESA-N    		 CC(C)c1cnn2c1nc(cc2NCc3ccccc3)N[C@H]4CNC
    [C@H]4O; CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH
    ]4CNC[CH]4O)nc12; CC(C)c1cnn2c(NCc3ccccc
    3)cc(N[C@H]4CNC[C@H]4O)nc12; CC(C)c1cnn2
    c1nc(cc2NCc3ccccc3)NC4CNCC4O    		 (3R,4S)-4-[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol
    41605
    X4G
    ZINC000115869366    		 1 C24 H30 F N5 O3 InChI=1S/C24H30FN5O3/c1-1
    5-8-19(9-16(2)22(15)33-7-
    6-31)27-24-26-10-21(25)23
    (28-24)30-11-17(3)18(13-3
    0)12-29-5-4-20(32)14-29/h
    8-11,13,20,31-32H,4-7,12,
    14H2,1-3H3,(H,26,27,28)/t
    20-/m1/s1;
    OSONANZITXBMIW-HXUWFJFHSA-N    		 Fc3cnc(nc3n1cc(c(c1)C)CN2CCC(O)C2)Nc4cc(
    c(OCCO)c(c4)C)C; Cc1cn(cc1CN2CC[CH](O)C2
    )c3nc(Nc4cc(C)c(OCCO)c(C)c4)ncc3F; Cc1cc
    (cc(c1OCCO)C)Nc2ncc(c(n2)n3cc(c(c3)CN4CC
    [C@H](C4)O)C)F; Cc1cn(cc1CN2CC[C@@H](O)C
    2)c3nc(Nc4cc(C)c(OCCO)c(C)c4)ncc3F; Cc1c
    c(cc(c1OCCO)C)Nc2ncc(c(n2)n3cc(c(c3)CN4C
    CC(C4)O)C)F    		 (3R)-1-{[1-(5-fluoro-2-{[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]amino}pyrimidin-4-yl)-4-methyl-1H-pyrrol-3-yl]methyl}pyrrolidin-3-ol
    41606
    X4I    		 1 C22 H16 F5 N3 O3 InChI=1S/C22H16F5N3O3/c23
    -14-7-15(24)9-16(8-14)28-
    10-19(31)29-21(22(32)30-3
    3)12-3-1-11(2-4-12)13-5-1
    7(25)20(27)18(26)6-13/h1-
    9,21,28,33H,10H2,(H,29,31
    )(H,30,32)/t21-/m1/s1;
    LVTVBRDIHXWPMD-OAQYLSRUSA-N    		 ONC(=O)[C@H](NC(=O)CNc1cc(F)cc(F)c1)c2cc
    c(cc2)c3cc(F)c(F)c(F)c3; Fc1cc(cc(F)c1F)
    c1ccc(cc1)C(NC(=O)CNc1cc(F)cc(F)c1)C(=O)
    NO; c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO
    )NC(=O)CNc3cc(cc(c3)F)F; c1cc(ccc1c2cc(c
    (c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)CNc3cc(c
    c(c3)F)F; ONC(=O)[CH](NC(=O)CNc1cc(F)cc(
    F)c1)c2ccc(cc2)c3cc(F)c(F)c(F)c3    		 N~2~-(3,5-difluorophenyl)-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]glycinamide
    41607
    X4L    		 1 C20 H26 N6 InChI=1S/C20H26N6/c1-14(2
    )17-13-23-26-19(22-11-15-
    6-4-3-5-7-15)10-18(25-20(
    17)26)24-16-8-9-21-12-16/
    h3-7,10,13-14,16,21-22H,8
    -9,11-12H2,1-2H3,(H,24,25
    )/t16-/m1/s1;
    KWDFGHBUDHESAI-MRXNPFEDSA-N    		 CC(C)c1cnn2c1nc(cc2NCc3ccccc3)N[C@@H]4CC
    NC4; CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CC
    NC4)nc12; CC(C)c1cnn2c(NCc3ccccc3)cc(N[C
    @@H]4CCNC4)nc12; CC(C)c1cnn2c1nc(cc2NCc3
    ccccc3)NC4CCNC4    		 N7-(phenylmethyl)-3-propan-2-yl-N5-[(3R)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
    41608
    X4M
    CHEMBL5086820    		 1 C20 H25 N7 O10 P2 S2 InChI=1S/C20H25N7O10P2S2/
    c21-20-25-17-14(18(29)26-
    20)24-8-27(17)19-16-15(28
    )12(35-19)6-33-38(30,40)3
    6-11-4-10(34-13-1-2-22-7-
    23-13)3-9(11)5-32-39(31,4
    1)37-16/h1-2,7-12,15-16,1
    9,28H,3-6H2,(H,30,40)(H,3
    1,41)(H3,21,25,26,29)/t9-
    ,10-,11+,12-,15-,16-,19-,
    38-,39-/m1/s1;
    OYKBZTYSLUEHAP-FEFYGENMSA-N    		 c1cncnc1O[C@@H]2C[C@@H]3CO[P@](=O)(O[C@@
    H]4[C@@H]([C@@H](CO[P@](=O)(O[C@H]3C2)S)
    O[C@H]4n5cnc6c5N=C(NC6=O)N)O)S; c1cncnc1
    OC2CC3COP(=O)(OC4C(C(COP(=O)(OC3C2)S)OC4
    n5cnc6c5N=C(NC6=O)N)O)S; NC1=Nc2n(cnc2C(
    =O)N1)[C@@H]3O[C@@H]4CO[P@](S)(=O)O[C@H]
    5C[C@@H](C[C@@H]5CO[P@](S)(=O)O[C@@H]3[C
    @@H]4O)Oc6ccncn6; c1nc6c(n1C5C3C(C(COP(S
    )(OC2CC(CC2COP(S)(O3)=O)Oc4ncncc4)=O)O5)
    O)N=C(NC6=O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]
    3O[CH]4CO[P](S)(=O)O[CH]5C[CH](C[CH]5CO[
    P](S)(=O)O[CH]3[CH]4O)Oc6ccncn6    		 (2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)oxy]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
    41609
    X4O    		 1 C16 H15 Br F N3 O3 InChI=1S/C16H15BrFN3O3/c1
    7-11-3-1-10(2-4-11)15(16(
    23)21-24)20-14(22)9-19-13
    -7-5-12(18)6-8-13/h1-8,15
    ,19,24H,9H2,(H,20,22)(H,2
    1,23)/t15-/m1/s1;
    VZOVWNGCSCSUGQ-OAHLLOKOSA-N    		 ONC(=O)[CH](NC(=O)CNc1ccc(F)cc1)c2ccc(Br
    )cc2; Brc1ccc(cc1)C(NC(=O)CNc1ccc(F)cc1)
    C(=O)NO; c1cc(ccc1C(C(=O)NO)NC(=O)CNc2cc
    c(cc2)F)Br; c1cc(ccc1[C@H](C(=O)NO)NC(=O
    )CNc2ccc(cc2)F)Br; ONC(=O)[C@H](NC(=O)CN
    c1ccc(F)cc1)c2ccc(Br)cc2    		 N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(4-fluorophenyl)glycinamide
    41610
    X4P
    ZINC000000154099    		 1 C6 H5 Cl N2 O InChI=1S/C6H5ClN2O/c7-5-3
    -4(6(8)10)1-2-9-5/h1-3H,(
    H2,8,10);
    DEMJOLRJLACBRX-UHFFFAOYSA-N    		 c1cnc(cc1C(=O)N)Cl; C(N)(c1cc(Cl)ncc1)=O
    ; NC(=O)c1ccnc(Cl)c1    		 2-chloropyridine-4-carboxamide
    41611
    X4Q    		 1 C20 H26 N6 InChI=1S/C20H26N6/c1-14(2
    )17-13-23-26-19(22-11-15-
    6-4-3-5-7-15)10-18(25-20(
    17)26)24-16-8-9-21-12-16/
    h3-7,10,13-14,16,21-22H,8
    -9,11-12H2,1-2H3,(H,24,25
    )/t16-/m0/s1;
    KWDFGHBUDHESAI-INIZCTEOSA-N    		 CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]4CCNC4)
    nc12; CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4C
    CNC4)nc12; CC(C)c1cnn2c1nc(cc2NCc3ccccc3
    )N[C@H]4CCNC4; CC(C)c1cnn2c1nc(cc2NCc3cc
    ccc3)NC4CCNC4    		 N7-(phenylmethyl)-3-propan-2-yl-N5-[(3S)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
    41612
    X4R    		 4 C50 H64 N12 O5 S2 InChI=1S/C50H64N12O5S2/c1
    -30-27-60(22-11-23-61(30)
    48-53-20-18-36(56-48)44-5
    8-47(67-59-44)50(6)19-10-
    12-38-40(50)35(25-51)43(5
    2)69-38)21-9-7-8-13-39(64
    )57-42(49(3,4)5)46(66)62-
    28-34(63)24-37(62)45(65)5
    4-26-32-14-16-33(17-15-32
    )41-31(2)55-29-68-41/h14-
    18,20,29-30,34,37,42,63H,
    7-13,19,21-24,26-28,52H2,
    1-6H3,(H,54,65)(H,57,64)/
    t30-,34+,37-,42+,50-/m0/s
    1;
    KIQBPBZVTOQEQU-ZLYJQSHCSA-N    		 Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H]
    (CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCN4CCC
    N([C@H](C4)C)c5nccc(n5)c6nc(on6)[C@]7(CC
    Cc8c7c(c(s8)N)C#N)C)O; C[CH]1CN(CCCCCC(=
    O)N[CH](C(=O)N2C[CH](O)C[CH]2C(=O)NCc3cc
    c(cc3)c4scnc4C)C(C)(C)C)CCCN1c5nccc(n5)c
    6noc(n6)[C]7(C)CCCc8sc(N)c(C#N)c78; C[C@
    H]1CN(CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C
    [C@H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C
    )CCCN1c5nccc(n5)c6noc(n6)[C@@]7(C)CCCc8s
    c(N)c(C#N)c78; Cc1c(scn1)c2ccc(cc2)CNC(=
    O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCN4C
    CCN(C(C4)C)c5nccc(n5)c6nc(on6)C7(CCCc8c7
    c(c(s8)N)C#N)C)O    		 (2S,4R)-1-[(2S)-2-[6-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]hexanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    41613
    X4S    		 0 C20 H34 O14 S3 InChI=1S/C20H34O14S3/c21-
    5-1-32-18(14(27)9(5)22)36
    -7-3-34-20(16(29)11(7)24)
    37-8-4-33-19(15(28)12(8)2
    5)35-6-2-31-17(30)13(26)1
    0(6)23/h5-30H,1-4H2/t5-,6
    -,7-,8-,9+,10+,11+,12+,13
    -,14-,15-,16-,17-,18+,19+
    ,20+/m1/s1;
    DHSTUGPKLPBXEA-SVRBUABSSA-N    		 S(C2COC(SC1C(O)C(O)C(O)OC1)C(O)C2O)C4OCC
    (SC3OCC(O)C(O)C3O)C(O)C4O; O[C@@H]1CO[C@
    @H](S[C@@H]2CO[C@@H](S[C@@H]3CO[C@@H](S[
    C@@H]4CO[C@@H](O)[C@H](O)[C@H]4O)[C@H](O
    )[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
    ; C1[C@H]([C@@H]([C@H]([C@@H](O1)S[C@@H]
    2CO[C@H]([C@@H]([C@H]2O)O)S[C@@H]3CO[C@H
    ]([C@@H]([C@H]3O)O)S[C@@H]4CO[C@H]([C@@H
    ]([C@H]4O)O)O)O)O)O; C1C(C(C(C(O1)SC2COC
    (C(C2O)O)SC3COC(C(C3O)O)SC4COC(C(C4O)O)O
    )O)O)O; O[CH]1CO[CH](S[CH]2CO[CH](S[CH]3
    CO[CH](S[CH]4CO[CH](O)[CH](O)[CH]4O)[CH]
    (O)[CH]3O)[CH](O)[CH]2O)[CH](O)[CH]1O    		 beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyr anose;
    thio-linked xylotetraose
    41614
    X4T    		 1 C16 H16 Br N3 O3 InChI=1S/C16H16BrN3O3/c17
    -12-8-6-11(7-9-12)15(16(2
    2)20-23)19-14(21)10-18-13
    -4-2-1-3-5-13/h1-9,15,18,
    23H,10H2,(H,19,21)(H,20,2
    2)/t15-/m1/s1;
    OWOBNWFQHMQCNQ-OAHLLOKOSA-N    		 Brc1ccc(cc1)C(NC(=O)CNc1ccccc1)C(=O)NO;
    ONC(=O)[CH](NC(=O)CNc1ccccc1)c2ccc(Br)cc
    2; c1ccc(cc1)NCC(=O)NC(c2ccc(cc2)Br)C(=O
    )NO; ONC(=O)[C@H](NC(=O)CNc1ccccc1)c2ccc
    (Br)cc2; c1ccc(cc1)NCC(=O)N[C@H](c2ccc(c
    c2)Br)C(=O)NO    		 N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-phenylglycinamide
    41615
    X4U
    CHEMBL3693786
    DB15449
    ZINC000098023187    		 6 C24 H26 Cl N5 O3 InChI=1S/C24H26ClN5O3/c25
    -20-12-7-8-13-21(20)30(19
    -10-4-3-5-11-19)24-27-16-
    18(17-28-24)23(32)26-15-9
    -2-1-6-14-22(31)29-33/h3-
    5,7-8,10-13,16-17,33H,1-2
    ,6,9,14-15H2,(H,26,32)(H,
    29,31);
    VLIUIBXPEDFJRF-UHFFFAOYSA-N    		 ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c2ccccc2)
    c3ccccc3Cl; c1ccc(cc1)N(c2ccccc2Cl)c3ncc
    (cn3)C(=O)NCCCCCCC(=O)NO; ONC(=O)CCCCCCN
    C(=O)c1cnc(nc1)N(c1ccccc1Cl)c1ccccc1    		 Citarinostat;
    2-[(2-chlorophenyl)(phenyl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
    41616
    X4V
    ZINC000032175846    		 1 C7 H11 N3 InChI=1S/C7H11N3/c1-10(2)
    6-3-4-9-7(8)5-6/h3-5H,1-2
    H3,(H2,8,9);
    QEDNABCLVCJRLV-UHFFFAOYSA-N    		 CN(C)c1ccnc(N)c1; CN(C)c1ccnc(c1)N N~4~,N~4~-dimethylpyridine-2,4-diamine
    41617
    X4X    		 6 C20 H37 N O3 InChI=1S/C20H37NO3/c1-2-3
    -4-5-6-8-11-14-19(23)15-1
    2-9-7-10-13-16-20(24)21-1
    7-18-22/h6,8,11,14,19,22-
    23H,2-5,7,9-10,12-13,15-1
    8H2,1H3,(H,21,24)/b8-6-,1
    4-11+/t19-/m0/s1;
    VYCHZJQSKAOAAT-HGKNAVPSSA-N    		 CCCCCC=CC=C[CH](O)CCCCCCCC(=O)NCCO; CCCC
    C\C=C/C=C/[C@H](O)CCCCCCCC(=O)NCCO; OCCN
    C(=O)CCCCCCCC(O)\C=C\C=C/CCCCC; CCCCC/C=
    C\C=C\[C@@H](CCCCCCCC(=O)NCCO)O; CCCCCC=
    CC=CC(CCCCCCCC(=O)NCCO)O    		 (9R,10E,12Z)-9-hydroxy-N-(2-hydroxyethyl)octadeca-10,12-dienamide
    41618
    X4Y    		 0 C9 H18 N2 O InChI=1S/C9H18N2O/c10-9-6
    -8(11-12-9)7-4-2-1-3-5-7/
    h7-9,11H,1-6,10H2/t8-,9+/
    m0/s1;
    YFSXUMOYIHJBSI-DTWKUNHWSA-N    		 C2C(C1CC(N)ON1)CCCC2; C1CCC(CC1)[C@@H]2C
    [C@@H](ON2)N; N[C@H]1C[C@H](NO1)C2CCCCC2
    ; C1CCC(CC1)C2CC(ON2)N; N[CH]1C[CH](NO1)
    C2CCCCC2    		 (3S,5R)-3-cyclohexyl-1,2-oxazolidin-5-amine
    41619
    X4Z    		 0 C25 H28 N8 O S InChI=1S/C25H28N8OS/c1-15
    -26-18-11-12-35-20(18)23(
    27-15)29-22-17-13-33(25(2
    ,3)21(17)30-31-22)24(34)2
    8-19(14-32(4)5)16-9-7-6-8
    -10-16/h6-12,19H,13-14H2,
    1-5H3,(H,28,34)/b29-22+/t
    19-/m1/s1;
    JTNVXNKEXQGDNF-SQQMWKICSA-N    		 Cc1nc2ccsc2c(n1)N=C3C4=C(C(N(C4)C(=O)NC(
    CN(C)C)c5ccccc5)(C)C)N=N3; Cc1nc2ccsc2c(
    n1)N=C3C4=C(C(N(C4)C(=O)N[C@H](CN(C)C)c5
    ccccc5)(C)C)N=N3; CN(C)C[CH](NC(=O)N1CC2
    =C(N=NC2=Nc3nc(C)nc4ccsc34)C1(C)C)c5cccc
    c5; CN(C)C[C@@H](NC(=O)N1CC2=C(N=NC2=Nc3
    nc(C)nc4ccsc34)C1(C)C)c5ccccc5; O=C(NC(c
    1ccccc1)CN(C)C)N5C(C=4N=N\C(=N\c3nc(nc2c
    3scc2)C)C=4C5)(C)C    		 (3E)-N-[(1S)-2-(DIMETHYLAMINO)-1-PHENYLETHYL]-6,6-DIMETHYL-3-[(2-METHYLTHIENO[3,2-D]PYRIMIDIN-4-YL)IMINO]-4,6-DIHYDROPYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE;
    PF-0375830
    41620
    X50    		 1 C22 H30 N6 O2 InChI=1S/C22H30N6O2/c1-15
    (2)17-12-26-28-20(24-11-1
    6-6-4-3-5-7-16)10-19(27-2
    1(17)28)25-14-22(30)8-9-2
    3-13-18(22)29/h3-7,10,12,
    15,18,23-24,29-30H,8-9,11
    ,13-14H2,1-2H3,(H,25,27)/
    t18-,22-/m1/s1;
    OVDMCYNLHNMECD-XMSQKQJNSA-N    		 CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C]4(O)CCNC
    [CH]4O)nc12; CC(C)c1cnn2c1nc(cc2NCc3cccc
    c3)NCC4(CCNCC4O)O; CC(C)c1cnn2c1nc(cc2NC
    c3ccccc3)NC[C@@]4(CCNC[C@H]4O)O; CC(C)c1
    cnn2c(NCc3ccccc3)cc(NC[C@]4(O)CCNC[C@H]4
    O)nc12    		 (3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
    41621
    X51    		 1 C6 H16 N2 O2 InChI=1S/C6H16N2O2/c1-6(9
    ,10)8-5-3-2-4-7/h8-10H,2-
    5,7H2,1H3;
    SEXXKOJZDMIAOI-UHFFFAOYSA-N    		 CC(NCCCCN)(O)O; CC(O)(NCCCCN)O; CC(O)(O)
    NCCCCN    		 1-[(4-aminobutyl)amino]ethane-1,1-diol
    41622
    X52    		 1 C22 H28 N6 O2 S2 InChI=1S/C22H28N6O2S2/c1-
    6-18-19(13-23)21(27(3)12-
    11-25-2)26-22(20(18)14-24
    )31-15-16-7-9-17(10-8-16)
    28(4)32(5,29)30/h7-10,25H
    ,6,11-12,15H2,1-5H3;
    GQHBHKILJGTNGL-UHFFFAOYSA-N    		 CCc1c(c(nc(c1C#N)SCc2ccc(cc2)N(C)S(=O)(=
    O)C)N(C)CCNC)C#N; CCc1c(C#N)c(N(CCNC)C)n
    c(c1C#N)SCc2ccc(cc2)N(C)S(C)(=O)=O; CCc1
    c(C#N)c(SCc2ccc(cc2)N(C)[S](C)(=O)=O)nc(
    N(C)CCNC)c1C#N    		 N-(4-{[(3,5-dicyano-4-ethyl-6-{methyl[2-(methylamino)ethyl]amino}pyridin-2-yl)sulfanyl]methyl}phenyl)-N-methylmethanesulfonamide
    41623
    X53    		 4 C50 H60 N12 O6 S2 InChI=1S/C50H60N12O6S2/c1
    -29(2)41(47(65)62-27-34(6
    3)22-37(62)46(64)54-25-32
    -11-13-33(14-12-32)43-31(
    4)55-28-69-43)38-23-40(58
    -67-38)66-21-7-6-18-60-19
    -9-20-61(30(3)26-60)49-53
    -17-15-36(56-49)45-57-48(
    68-59-45)50(5)16-8-10-39-
    42(50)35(24-51)44(52)70-3
    9/h11-15,17,23,28-30,34,3
    7,41,63H,6-10,16,18-22,25
    -27,52H2,1-5H3,(H,54,64)/
    t30-,34+,37-,41+,50-/m0/s
    1;
    YIBGZBSCYLTBRE-GMDSDUMKSA-N    		 CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)
    NCc2ccc(cc2)c3scnc3C)c4onc(OCCCCN5CCCN([
    C@@H](C)C5)c6nccc(n6)c7noc(n7)[C@@]8(C)C
    CCc9sc(N)c(C#N)c89)c4; Cc1c(scn1)c2ccc(c
    c2)CNC(=O)C3CC(CN3C(=O)C(c4cc(no4)OCCCCN
    5CCCN(C(C5)C)c6nccc(n6)c7nc(on7)C8(CCCc9
    c8c(c(s9)N)C#N)C)C(C)C)O; CC(C)[CH](C(=O
    )N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc
    3C)c4onc(OCCCCN5CCCN([CH](C)C5)c6nccc(n6
    )c7noc(n7)[C]8(C)CCCc9sc(N)c(C#N)c89)c4;
    Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H
    ](CN3C(=O)[C@@H](c4cc(no4)OCCCCN5CCCN([C
    @H](C5)C)c6nccc(n6)c7nc(on7)[C@]8(CCCc9c
    8c(c(s9)N)C#N)C)C(C)C)O    		 (2S,4R)-1-[(2R)-2-[3-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    41624
    X54    		 1 C9 H23 N3 O2 InChI=1S/C9H23N3O2/c1-9(1
    3,14)12-8-3-2-6-11-7-4-5-
    10/h11-14H,2-8,10H2,1H3;
    WAYWJVQKELFVTE-UHFFFAOYSA-N    		 CC(NCCCCNCCCN)(O)O; CC(O)(O)NCCCCNCCCN;
    C(CCNCCCCNC(C)(O)O)N    		 1-({4-[(3-aminopropyl)amino]butyl}amino)ethane-1,1-diol
    41625
    X55
    ZINC000039310179    		 1 C17 H16 Br N O3 S InChI=1S/C17H16BrNO3S/c1-
    22-15-7-12(13(18)8-14(15)
    20)17-19(16(21)10-23-17)9
    -11-5-3-2-4-6-11/h2-8,17,
    20H,9-10H2,1H3/t17-/m1/s1;
    IHRIZEYEEMHXFS-QGZVFWFLSA-N    		 O=C2N(Cc1ccccc1)C(SC2)c3cc(OC)c(O)cc3Br;
    COc1cc(c(cc1O)Br)C2N(C(=O)CS2)Cc3ccccc3
    ; COc1cc([C@H]2SCC(=O)N2Cc3ccccc3)c(Br)c
    c1O; COc1cc(c(cc1O)Br)[C@@H]2N(C(=O)CS2)
    Cc3ccccc3; COc1cc([CH]2SCC(=O)N2Cc3ccccc
    3)c(Br)cc1O    		 (2R)-3-benzyl-2-(2-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidin-4-one
    41626
    X56    		 2 C14 H14 N8 O4 S3 InChI=1S/C14H14N8O4S3/c1-
    6-17-18-14(29-6)28-4-7-3-
    27-12-9(11(24)22(12)10(7)
    13(25)26)16-8(23)2-21-5-1
    5-19-20-21/h5,9,12H,2-4H2
    ,1H3,(H,16,23)(H,25,26)/t
    9-,12-/m1/s1;
    MLYYVTUWGNIJIB-BXKDBHETSA-N    		 Cc1sc(SCC2=C(N3[CH](SC2)[CH](NC(=O)Cn4cn
    nn4)C3=O)C(O)=O)nn1; Cc1sc(SCC2=C(N3[C@H
    ](SC2)[C@H](NC(=O)Cn4cnnn4)C3=O)C(O)=O)n
    n1; Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)Cn
    4cnnn4)SC2)C(=O)O; Cc1nnc(s1)SCC2=C(N3[C
    @@H]([C@@H](C3=O)NC(=O)Cn4cnnn4)SC2)C(=O
    )O    		 (6~{R},7~{R})-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxidanylidene-7-[2-(1,2,3,4-tetrazol-1-yl)ethanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;
    cefazolin
    41627
    X57    		 2 C10 H14 F N3 O5 InChI=1S/C10H14FN3O5/c1-5
    -2-7(9(12)16)14(4-15)3-6(
    5)13-19-8(11)10(17)18/h2,
    4,6-8,13H,3H2,1H3,(H2,12,
    16)(H,17,18)/t6-,7-,8-/m0
    /s1;
    NOCLDVJNWBTORY-FXQIFTODSA-N    		 O=C(C1C=C(C)C(NOC(C(=O)O)F)CN1C=O)N; CC1
    =C[C@H](N(C[C@@H]1NO[C@H](F)C(O)=O)C=O)C
    (N)=O; CC1=CC(N(CC1NOC(C(=O)O)F)C=O)C(=O
    )N; CC1=C[C@H](N(C[C@@H]1NO[C@@H](C(=O)O
    )F)C=O)C(=O)N; CC1=C[CH](N(C[CH]1NO[CH](
    F)C(O)=O)C=O)C(N)=O    		 (2R)-({[(3R,6S)-6-carbamoyl-1-formyl-4-methyl-1,2,3,6-tetrahydropyridin-3-yl]amino}oxy)(fluoro)acetic acid
    41628
    X58    		 1 C22 H30 N6 O2 InChI=1S/C22H30N6O2/c1-15
    (2)17-12-26-28-20(24-11-1
    6-6-4-3-5-7-16)10-19(27-2
    1(17)28)25-14-22(30)8-9-2
    3-13-18(22)29/h3-7,10,12,
    15,18,23-24,29-30H,8-9,11
    ,13-14H2,1-2H3,(H,25,27)/
    t18-,22-/m0/s1;
    OVDMCYNLHNMECD-AVRDEDQJSA-N    		 CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C]4(O)CCNC
    [CH]4O)nc12; CC(C)c1cnn2c(NCc3ccccc3)cc(
    NC[C@@]4(O)CCNC[C@@H]4O)nc12; CC(C)c1cnn
    2c1nc(cc2NCc3ccccc3)NCC4(CCNCC4O)O; CC(C
    )c1cnn2c1nc(cc2NCc3ccccc3)NC[C@]4(CCNC[C
    @@H]4O)O    		 (3S,4S)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
    41629
    X59    		 2 C21 H21 N3 O4 InChI=1S/C21H21N3O4/c1-13
    (2)28-16-8-9-19(27-3)17(1
    0-16)23-20-12-22-11-18(24
    -20)14-4-6-15(7-5-14)21(2
    5)26/h4-13H,1-3H3,(H,23,2
    4)(H,25,26);
    YITHRAGTKVMJPO-UHFFFAOYSA-N    		 CC(C)Oc1ccc(c(c1)Nc2cncc(n2)c3ccc(cc3)C(
    =O)O)OC; COc1ccc(OC(C)C)cc1Nc2cncc(n2)c3
    ccc(cc3)C(O)=O    		 4-[6-[(2-methoxy-5-propan-2-yloxy-phenyl)amino]pyrazin-2-yl]benzoic acid
    41630
    X5A
    CHEMBL81241
    ZINC000001529505    		 1 C6 H14 N2 O InChI=1S/C6H14N2O/c1-6(9)
    8-5-3-2-4-7/h2-5,7H2,1H3,
    (H,8,9);
    KLZGKIDSEJWEDW-UHFFFAOYSA-N    		 CC(=O)NCCCCN; CC(NCCCCN)=O N-(4-aminobutyl)acetamide;
    N-Acetylputrescine
    41631
    X5B    		 2 C26 H31 Cl N4 O4 InChI=1S/C26H31ClN4O4/c27
    -20-12-19(22-2-1-9-29-30-
    22)13-21(14-20)28-10-7-17
    -3-5-18(6-4-17)8-11-31-15
    -24(33)26(35)25(34)23(31)
    16-32/h1-6,9,12-14,23-26,
    28,32-35H,7-8,10-11,15-16
    H2/t23-,24+,25-,26-/m1/s1;
    OCKWGRBGNLPCDQ-XDZVQPMWSA-N    		 c1cc(nnc1)c2cc(cc(c2)Cl)NCCc3ccc(cc3)CCN
    4CC(C(C(C4CO)O)O)O; c1cc(nnc1)c2cc(cc(c2
    )Cl)NCCc3ccc(cc3)CCN4C[C@@H]([C@H]([C@@H
    ]([C@H]4CO)O)O)O; Clc1cc(cc(c1)NCCc1ccc(
    CCN2CC(O)C(O)C(O)C2CO)cc1)c1cccnn1; OC[C
    @@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc2cc
    c(CCNc3cc(Cl)cc(c3)c4cccnn4)cc2; OC[CH]1
    [CH](O)[CH](O)[CH](O)CN1CCc2ccc(CCNc3cc(
    Cl)cc(c3)c4cccnn4)cc2    		 (2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(pyridazin-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol
    41632
    X5C    		 8 C45 H56 N6 O6 InChI=1S/C45H56N6O6/c1-5-
    6-8-21-41(54)48-37(23-31-
    25-46-35-19-13-11-17-33(3
    1)35)42(55)49-38(24-32-26
    -47-36-20-14-12-18-34(32)
    36)43(56)50-40(22-30-15-9
    -7-10-16-30)45(4)44(3,28-
    53)51-39(27-52)29(2)57-45
    /h7,9-20,25-27,29,37-40,4
    6-47,51,53H,5-6,8,21-24,2
    8H2,1-4H3,(H,48,54)(H,49,
    55)(H,50,56)/t29-,37+,38+
    ,39-,40+,44-,45+/m1/s1;
    CAPIPKYPZCWPIP-WTXFIQMLSA-N    		 CCCCCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O
    )N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@@H](
    Cc5ccccc5)[C@]6([C@@](N[C@@H]([C@H](O6)C
    )C=O)(C)CO)C; CCCCCC(=O)N[CH](Cc1c[nH]c2
    ccccc12)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=
    O)N[CH](Cc5ccccc5)[C]6(C)O[CH](C)[CH](N[
    C]6(C)CO)C=O; CCCCCC(=O)N[C@@H](Cc1c[nH]
    c2ccccc12)C(=O)N[C@@H](Cc3c[nH]c4ccccc34
    )C(=O)N[C@@H](Cc5ccccc5)[C@]6(C)O[C@H](C
    )[C@H](N[C@]6(C)CO)C=O; CCCCCC(=O)NC(Cc1
    c[nH]c2c1cccc2)C(=O)NC(Cc3c[nH]c4c3cccc4
    )C(=O)NC(Cc5ccccc5)C6(C(NC(C(O6)C)C=O)(C
    )CO)C    		 N-[(2S)-1-[[(2S)-1-[[(1S)-1-[(2S,3R,5S,6R)-3-(hydroxymethyl)-5-methanoyl-2,3,6-trimethyl-morpholin-2-yl]-2-phenyl-ethyl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]hexanamide;
    proteasome inhibitor CP-17
    41633
    X5D    		 1 C20 H25 N7 O12 P2 InChI=1S/C20H25N7O12P2/c2
    1-20-25-17-14(18(29)26-20
    )24-8-27(17)19-16-15(28)1
    2(37-19)6-35-40(30,31)38-
    11-4-10(36-13-1-2-22-7-23
    -13)3-9(11)5-34-41(32,33)
    39-16/h1-2,7-12,15-16,19,
    28H,3-6H2,(H,30,31)(H,32,
    33)(H3,21,25,26,29)/t9-,1
    0-,11+,12-,15-,16-,19-/m1
    /s1;
    IQDCEFNXFAZHCY-SECPXAEJSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)
    (=O)O[CH]5C[CH](C[CH]5CO[P](O)(=O)O[CH]3
    [CH]4O)Oc6ccncn6; c1nc6c(n1C5C3C(C(COP(O
    )(OC2CC(CC2COP(=O)(O3)O)Oc4ncncc4)=O)O5)
    O)N=C(NC6=O)N; c1cncnc1O[C@@H]2C[C@@H]3C
    OP(=O)(O[C@@H]4[C@@H]([C@@H](COP(=O)(O[C
    @H]3C2)O)O[C@H]4n5cnc6c5N=C(NC6=O)N)O)O;
    NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[
    P](O)(=O)O[C@H]5C[C@@H](C[C@@H]5CO[P](O)
    (=O)O[C@@H]3[C@@H]4O)Oc6ccncn6; c1cncnc1
    OC2CC3COP(=O)(OC4C(C(COP(=O)(OC3C2)O)OC4
    n5cnc6c5N=C(NC6=O)N)O)O    		 (2R,5R,7R,8R,10S,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2,10,16-trihydroxy-14-[(pyrimidin-4-yl)oxy]decahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
    41634
    X5E    		 2 C22 H19 N3 O3 InChI=1S/C22H19N3O3/c1-14
    (2)28-18-8-7-16-9-10-25(2
    0(16)11-18)21-13-23-12-19
    (24-21)15-3-5-17(6-4-15)2
    2(26)27/h3-14H,1-2H3,(H,2
    6,27);
    FMENLVZROFNANR-UHFFFAOYSA-N    		 CC(C)Oc1ccc2ccn(c3cncc(n3)c4ccc(cc4)C(O)
    =O)c2c1; CC(C)Oc1ccc2ccn(c2c1)c3cncc(n3)
    c4ccc(cc4)C(=O)O    		 4-[6-(6-propan-2-yloxyindol-1-yl)pyrazin-2-yl]benzoic acid
    41635
    X5F    		 2 C24 H29 N5 O10 S InChI=1S/C24H29N5O10S/c25
    -21(32)18(8-9-19(30)31)29
    -23(34)16-2-1-3-17(20(16)
    24(35)36)27-10-12-39-13-1
    1-28-22(33)14-4-6-15(7-5-
    14)40(26,37)38/h1-7,18,27
    H,8-13H2,(H2,25,32)(H,28,
    33)(H,29,34)(H,30,31)(H,3
    5,36)(H2,26,37,38)/t18-/m
    1/s1;
    BGBYSJKQYBBRTL-GOSISDBHSA-N    		 c1cc(c(c(c1)NCCOCCNC(=O)c2ccc(cc2)S(=O)(
    =O)N)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)N; NC(
    =O)[C@@H](CCC(O)=O)NC(=O)c1cccc(NCCOCCNC
    (=O)c2ccc(cc2)[S](N)(=O)=O)c1C(O)=O; c1c
    c(c(c(c1)NCCOCCNC(=O)c2ccc(cc2)S(=O)(=O)
    N)C(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N; O=
    S(N)(=O)c1ccc(cc1)C(=O)NCCOCCNc1cccc(C(=
    O)NC(CCC(=O)O)C(N)=O)c1C(=O)O; NC(=O)[CH
    ](CCC(O)=O)NC(=O)c1cccc(NCCOCCNC(=O)c2cc
    c(cc2)[S](N)(=O)=O)c1C(O)=O    		 2-[[(2~{R})-1-azanyl-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-6-[2-[2-[(4-sulfamoylphenyl)carbonylamino]ethoxy]ethylamino]benzoic acid
    41636
    X5G
    CHEMBL3622942
    ZINC000263620338    		 2 C27 H36 N6 O2 InChI=1S/C27H36N6O2/c1-19
    -12-23(13-20(2)26(19)35-1
    1-10-31-8-4-5-9-31)29-27-
    28-7-6-25(30-27)33-14-21(
    3)22(16-33)15-32-17-24(34
    )18-32/h6-7,12-14,16,24,3
    4H,4-5,8-11,15,17-18H2,1-
    3H3,(H,28,29,30);
    CXYOUSONGUCKEF-UHFFFAOYSA-N    		 Cc1cn(cc1CN2CC(O)C2)c3ccnc(Nc4cc(C)c(OCC
    N5CCCC5)c(C)c4)n3; O(c4c(cc(Nc3nc(n1cc(c
    (c1)CN2CC(O)C2)C)ccn3)cc4C)C)CCN5CCCC5;
    Cc1cc(cc(c1OCCN2CCCC2)C)Nc3nccc(n3)n4cc(
    c(c4)CN5CC(C5)O)C    		 1-({1-[2-({3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]-4-methyl-1H-pyrrol-3-yl}methyl)azetidin-3-ol
    41637
    X5H    		 0 C8 H13 N O4 InChI=1S/C8H13NO4/c10-7(1
    1)4-2-1-3-5-9-6-8(12)13/h
    1,3,9H,2,4-6H2,(H,10,11)(
    H,12,13)/b3-1+;
    NGHLUBBLFARTJA-HNQUOIGGSA-N    		 C(CC(=O)O)/C=C/CNCC(=O)O; OC(=O)CCC=CCNC
    C(O)=O; C(CC(=O)O)C=CCNCC(=O)O; OC(=O)CC
    /C=C/CNCC(O)=O    		 (~{E})-6-(2-hydroxy-2-oxoethylamino)hex-4-enoic acid
    41638
    X5J
    CHEMBL5092444    		 1 C20 H26 N8 O9 P2 S2 InChI=1S/C20H26N8O9P2S2/c
    21-20-26-17-14(18(30)27-2
    0)24-8-28(17)19-16-15(29)
    12(35-19)6-34-38(31,40)36
    -11-4-10(25-13-1-2-22-7-2
    3-13)3-9(11)5-33-39(32,41
    )37-16/h1-2,7-12,15-16,19
    ,29H,3-6H2,(H,31,40)(H,32
    ,41)(H,22,23,25)(H3,21,26
    ,27,30)/t9-,10-,11+,12-,1
    5-,16-,19-,38-,39-/m1/s1;
    DXJHOSYLPZBMEZ-FEFYGENMSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](S)
    (=O)O[CH]5C[CH](C[CH]5CO[P](S)(=O)O[CH]3
    [CH]4O)Nc6ccncn6; c1nc6c(n1C2OC3COP(=O)(
    OC4CC(CC4COP(=O)(OC2C3O)S)Nc5ncncc5)S)N=
    C(NC6=O)N; c1cncnc1NC2CC3COP(=O)(OC4C(C(
    COP(=O)(OC3C2)S)OC4n5cnc6c5N=C(NC6=O)N)O
    )S; c1cncnc1N[C@@H]2C[C@@H]3CO[P@](=O)(O
    [C@@H]4[C@@H]([C@@H](CO[P@](=O)(O[C@H]3C
    2)S)O[C@H]4n5cnc6c5N=C(NC6=O)N)O)S; NC1=
    Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P@](S
    )(=O)O[C@H]5C[C@@H](C[C@@H]5CO[P@](S)(=O
    )O[C@@H]3[C@@H]4O)Nc6ccncn6    		 (2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)amino]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
    41639
    X5K    		 12 C48 H69 N13 O5 S InChI=1S/C48H69N13O5S/c1-
    29-37(31(3)59(9)56-29)27-
    58(8)46-53-45(57(7)21-20-
    40(64)51-35-15-16-35)54-4
    7(55-46)60-22-18-32(19-23
    -60)12-17-39(63)52-42(48(
    4,5)6)44(66)61-26-36(62)2
    4-38(61)43(65)49-25-33-10
    -13-34(14-11-33)41-30(2)5
    0-28-67-41/h10-11,13-14,2
    8,32,35-36,38,42,62H,12,1
    5-27H2,1-9H3,(H,49,65)(H,
    51,64)(H,52,63)/t36-,38+,
    42-/m1/s1;
    NCTRMGWBUJFIPQ-ZJMRITFWSA-N    		 Cc1c(c(n(n1)C)C)CN(C)c2nc(nc(n2)N(C)CCC(
    =O)NC3CC3)N4CCC(CC4)CCC(=O)N[C@H](C(=O)N
    5C[C@@H](C[C@H]5C(=O)NCc6ccc(cc6)c7c(ncs
    7)C)O)C(C)(C)C; Cc1c(c(n(n1)C)C)CN(C)c2n
    c(nc(n2)N(C)CCC(=O)NC3CC3)N4CCC(CC4)CCC(
    =O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c(
    ncs7)C)O)C(C)(C)C; CN(CCC(=O)NC1CC1)c2nc
    (nc(n2)N3CCC(CC3)CCC(=O)N[C@H](C(=O)N4C[
    C@H](O)C[C@H]4C(=O)NCc5ccc(cc5)c6scnc6C)
    C(C)(C)C)N(C)Cc7c(C)nn(C)c7C; CN(CCC(=O)
    NC1CC1)c2nc(nc(n2)N3CCC(CC3)CCC(=O)N[CH]
    (C(=O)N4C[CH](O)C[CH]4C(=O)NCc5ccc(cc5)c
    6scnc6C)C(C)(C)C)N(C)Cc7c(C)nn(C)c7C; Cc
    1n(C)nc(C)c1CN(C)c1nc(nc(n1)N(C)CCC(=O)N
    C1CC1)N1CCC(CC1)CCC(=O)NC(C(=O)N1CC(O)CC
    1C(=O)NCc1ccc(cc1)c1scnc1C)C(C)(C)C    		 N-{3-[1-(4-{[3-(cyclopropylamino)-3-oxopropyl](methyl)amino}-6-{methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-1,3,5-triazin-2-yl)piperidin-4-yl]propanoyl}-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
    41640
    X5L    		 1 C13 H25 N3 O7 S2 InChI=1S/C13H25N3O7S2/c1-
    7(2)12(25(21,22)23)16-11(
    18)9(6-24)15-10(17)5-3-4-
    8(14)13(19)20/h7-9,12,24H
    ,3-6,14H2,1-2H3,(H,15,17)
    (H,16,18)(H,19,20)(H,21,2
    2,23)/t8-,9-,12-/m0/s1;
    SLYPAEUXHCDCFQ-AUTRQRHGSA-N    		 CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@@
    H](C(=O)O)N)S(=O)(=O)O; CC(C)C(NC(=O)C(C
    S)NC(=O)CCCC(C(=O)O)N)S(=O)(=O)O; CC(C)[
    CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O
    )[S](O)(=O)=O; CC(C)[C@@H](NC(=O)[C@H](C
    S)NC(=O)CCC[C@H](N)C(O)=O)[S](O)(=O)=O    		 (2~{S})-2-azanyl-6-[[(2~{R})-1-[[(1~{S})-2-methyl-1-sulfo-propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid
    41641
    X5M    		 10 C15 H21 N4 O3 InChI=1S/C15H21N4O3/c1-4-
    18(5-2)12-7-6-11(9-13(12)
    19(21)22)15-10(3)8-14(20)
    16-17-15/h6-7,9-10H,4-5,8
    H2,1-3H3,(H,16,20)(H,21,2
    2)/t10-/m1/s1;
    OQEBJJKKKZAUSG-SNVBAGLBSA-N    		 CCN(CC)c1ccc(cc1[N](O)=O)C2=NNC(=O)C[C@H
    ]2C; CCN(CC)c1ccc(cc1[N](=O)O)C2=NNC(=O)
    CC2C; CCN(CC)c1ccc(cc1[N](=O)O)C2=NNC(=O
    )C[C@H]2C; CCN(CC)c1ccc(cc1[N](O)=O)C2=N
    NC(=O)C[CH]2C    		 (4~{R})-3-[4-(diethylamino)-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]-4-methyl-4,5-dihydro-1~{H}-pyridazin-6-one
    41642
    X5O
    CHEMBL3661754
    DB17576
    ZINC000150188638    		 4 C27 H29 N5 O InChI=1S/C27H29N5O/c1-17-
    14-24(22-4-3-5-22)25(26-2
    9-18(2)30-31-26)15-23(17)
    27(33)32-12-10-21(11-13-3
    2)20-8-6-19(16-28)7-9-20/
    h6-9,14-15,21-22H,3-5,10-
    13H2,1-2H3,(H,29,30,31);
    BBGOSBDSLYHMRA-UHFFFAOYSA-N    		 Cc1[nH]c(nn1)c2cc(c(C)cc2C3CCC3)C(=O)N4C
    CC(CC4)c5ccc(cc5)C#N; O=C(c1cc(c2nnc(C)[
    NH]2)c(cc1C)C1CCC1)N1CCC(CC1)c1ccc(C#N)c
    c1; Cc1cc(c(cc1C(=O)N2CCC(CC2)c3ccc(cc3)
    C#N)c4[nH]c(nn4)C)C5CCC5    		 denifanstat;
    4-{1-[(5M)-4-cyclobutyl-2-methyl-5-(5-methyl-4H-1,2,4-triazol-3-yl)benzene-1-carbonyl]piperidin-4-yl}benzonitrile
    41643
    X5P
    CHEMBL77056
    ZINC000003175543    		 0 C7 H11 N O5 InChI=1S/C7H11NO5/c1-4(7(
    12)13)8-5(9)2-3-6(10)11/h
    4H,2-3H2,1H3,(H,8,9)(H,10
    ,11)(H,12,13)/t4-/m0/s1;
    KAOMVEQNJVSESC-BYPYZUCNSA-N    		 C[C@@H](C(=O)O)NC(=O)CCC(=O)O; C[C@H](NC
    (=O)CCC(O)=O)C(O)=O; C[CH](NC(=O)CCC(O)=
    O)C(O)=O; CC(C(=O)O)NC(=O)CCC(=O)O    		 4-oxidanylidene-4-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
    41644
    X5R    		 0 C15 H12 F2 N2 O4 InChI=1S/C15H12F2N2O4/c1-
    19-12(3-4-13(20)23-2)18-1
    1(15(19)22)7-8-5-9(16)14(
    21)10(17)6-8/h3-7,21H,1-2
    H3/b4-3+,11-7-;
    LXQQJPJEYBZZSO-ZDVGJPJSSA-N    		 CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C=
    C/C(=O)OC; O=C1C(=C\c2cc(F)c(O)c(F)c2)\N
    =C(/C=C/C(=O)OC)N1C; COC(=O)\C=C\C1=NC(=
    C\c2cc(F)c(O)c(F)c2)/C(=O)N1C; COC(=O)C=
    CC1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1C; CN1
    C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C=CC(=O)O
    C    		 methyl (2E)-3-{(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl}prop-2-enoate
    41645
    X5S    		 0 C25 H42 O17 S4 InChI=1S/C25H42O17S4/c26-
    6-1-39-22(17(33)11(6)27)4
    4-8-3-41-24(19(35)13(8)29
    )46-10-5-42-25(20(36)15(1
    0)31)45-9-4-40-23(18(34)1
    4(9)30)43-7-2-38-21(37)16
    (32)12(7)28/h6-37H,1-5H2/
    t6-,7-,8-,9-,10-,11+,12+,
    13+,14+,15+,16-,17-,18-,1
    9-,20-,21-,22+,23+,24+,25
    +/m1/s1;
    AFEUKIGCSANJHD-KUFDKHFESA-N    		 O[C@@H]1CO[C@@H](S[C@@H]2CO[C@@H](S[C@@H
    ]3CO[C@@H](S[C@@H]4CO[C@@H](S[C@@H]5CO[C
    @@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[
    C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[
    C@H]1O; C1C(C(C(C(O1)SC2COC(C(C2O)O)SC3C
    OC(C(C3O)O)SC4COC(C(C4O)O)SC5COC(C(C5O)O
    )O)O)O)O; C1[C@H]([C@@H]([C@H]([C@@H](O1
    )S[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)S[C@@H
    ]3CO[C@H]([C@@H]([C@H]3O)O)S[C@@H]4CO[C@
    H]([C@@H]([C@H]4O)O)S[C@@H]5CO[C@H]([C@@
    H]([C@H]5O)O)O)O)O)O; S(C2COC(SC1C(O)C(O
    )C(O)OC1)C(O)C2O)C5OCC(SC4OCC(SC3OCC(O)C
    (O)C3O)C(O)C4O)C(O)C5O; O[CH]1CO[CH](S[C
    H]2CO[CH](S[CH]3CO[CH](S[CH]4CO[CH](S[CH
    ]5CO[CH](O)[CH](O)[CH]5O)[CH](O)[CH]4O)[
    CH](O)[CH]3O)[CH](O)[CH]2O)[CH](O)[CH]1O    		 beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyr anosyl-(1->4)-4-thio-beta-D-xylopyranose;
    thio-linked xylopentaose
    41646
    X5T    		 1 C37 H49 N9 O16 P2 InChI=1S/C37H49N9O16P2/c1
    -44-25-8-3-19(11-23(25)24
    (12-28(44)47)43-21-4-6-22
    (7-5-21)57-10-9-56-2)20-1
    3-42-46(14-20)37-33(51)31
    (49)27(61-37)16-59-64(54,
    55)62-63(52,53)58-15-26-3
    0(48)32(50)36(60-26)45-18
    -41-29-34(38)39-17-40-35(
    29)45/h3,8,11-14,17-18,21
    -22,26-27,30-33,36-37,43,
    48-51H,4-7,9-10,15-16H2,1
    -2H3,(H,52,53)(H,54,55)(H
    2,38,39,40)/t21-,22-,26-,
    27-,30-,31-,32-,33-,36-,3
    7-/m1/s1;
    WTFSRMVUMGMJHZ-YDMLZLAJSA-N    		 COCCO[C@@H]1CC[C@H](CC1)NC2=CC(=O)N(C)c3
    ccc(cc23)c4cnn(c4)[C@@H]5O[C@H](CO[P](O)
    (=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C
    @@H]6O)n7cnc8c(N)ncnc78)[C@@H](O)[C@H]5O
    ; CN1c2ccc(cc2C(=CC1=O)NC3CCC(CC3)OCCOC)
    c4cnn(c4)C5C(C(C(O5)COP(=O)(O)OP(=O)(O)O
    CC6C(C(C(O6)n7cnc8c7ncnc8N)O)O)O)O; CN1c
    2ccc(cc2C(=CC1=O)NC3CCC(CC3)OCCOC)c4cnn(
    c4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(
    O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O
    6)n7cnc8c7ncnc8N)O)O)O)O; COCCO[CH]1CC[C
    H](CC1)NC2=CC(=O)N(C)c3ccc(cc23)c4cnn(c4
    )[CH]5O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH
    ]6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78)[
    CH](O)[CH]5O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]pyrazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    41647
    X5V    		 7 C17 H16 N2 O8 InChI=1S/C17H16N2O8/c20-1
    2-3-1-2-11(15(12)22)16(23
    )18-14(17(24)25)13(21)8-9
    -4-6-10(7-5-9)19(26)27/h1
    -7,13-14,20-22H,8H2,(H,18
    ,23)(H,24,25)/t13-,14+/m1
    /s1;
    IKEPVTXZQSIGBO-KGLIPLIRSA-N    		 Oc1c(cccc1O)C(=O)NC(C(=O)O)C(O)Cc1ccc(cc
    1)N(=O)=O; c1cc(c(c(c1)O)O)C(=O)N[C@@H](
    [C@@H](Cc2ccc(cc2)N(=O)=O)O)C(=O)O; O[C@
    H](Cc1ccc(cc1)[N](=O)=O)[C@H](NC(=O)c2cc
    cc(O)c2O)C(O)=O; c1cc(c(c(c1)O)O)C(=O)NC
    (C(Cc2ccc(cc2)N(=O)=O)O)C(=O)O; O[CH](Cc
    1ccc(cc1)[N](=O)=O)[CH](NC(=O)c2cccc(O)c
    2O)C(O)=O    		 N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine
    41648
    X5W    		 2 C27 H25 B N3 O6 InChI=1S/C27H25BN3O6/c1-3
    1(16-17-7-5-4-6-8-17)27(3
    3)18-11-19(28(34)35)13-20
    (12-18)29-26(32)24-15-25(
    37-3)22-10-9-21(36-2)14-2
    3(22)30-24/h4-15,34H,16H2
    ,1-3H3,(H,29,32);
    ZSCFNVNMTWBBBO-UHFFFAOYSA-N    		 COc1ccc2c(OC)cc(nc2c1)C(=O)Nc3cc(cc(c3)C
    (=O)N(C)Cc4ccccc4)[B](O)=O; B(=O)(c1cc(c
    c(c1)NC(=O)c2cc(c3ccc(cc3n2)OC)OC)C(=O)N
    (C)Cc4ccccc4)O    		 [3-[(4,7-dimethoxyquinolin-2-yl)carbonylamino]-5-[methyl-(phenylmethyl)carbamoyl]phenyl]-oxidanyl-oxidanylidene-boron
    41649
    X5X    		 4 C24 H34 N4 O7 S InChI=1S/C24H34N4O7S/c1-1
    4(29)26-16(22(32)33)11-7-
    8-12-25-20(31)18(21-28-19
    (23(34)35)24(2,3)36-21)27
    -17(30)13-15-9-5-4-6-10-1
    5/h4-6,9-10,16,18-19,21,2
    8H,7-8,11-13H2,1-3H3,(H,2
    5,31)(H,26,29)(H,27,30)(H
    ,32,33)(H,34,35)/t16-,18+
    ,19-,21+/m0/s1;
    JXFMICAVKFQPRG-GZMOKQHVSA-N    		 CC(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]1N[C
    @H](C(S1)(C)C)C(=O)O)NC(=O)Cc2ccccc2)C(=
    O)O; CC(=O)N[CH](CCCCNC(=O)[CH](NC(=O)Cc
    1ccccc1)[CH]2N[CH](C(O)=O)C(C)(C)S2)C(O)
    =O; CC(=O)NC(CCCCNC(=O)C(C1NC(C(S1)(C)C)
    C(=O)O)NC(=O)Cc2ccccc2)C(=O)O; CC(=O)N[C
    @@H](CCCCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C
    @@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O    		 (2R,4S)-2-[(1R)-2-[[(5S)-5-acetamido-6-oxidanyl-6-oxidanylidene-hexyl]amino]-2-oxidanylidene-1-(2-phenylethanoylamino)ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
    PenG-Lys
    41650
    X5Y    		 2 C31 H39 N3 O3 S InChI=1S/C31H39N3O3S/c1-3
    1(2,3)37-30(36)34-27(20-2
    4-12-6-4-7-13-24)23-38-28
    (21-25-14-8-5-9-15-25)29(
    35)33-19-11-17-26-16-10-1
    8-32-22-26/h4-10,12-16,18
    ,22,27-28H,11,17,19-21,23
    H2,1-3H3,(H,33,35)(H,34,3
    6)/t27-,28+/m0/s1;
    BOLACONGUVQQHM-WUFINQPMSA-N    		 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=
    O)NCCCc2cccnc2)Cc3ccccc3; CC(C)(C)OC(=O)
    NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCCc3cc
    cnc3; CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CS
    [C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3; CC(C)
    (C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)N
    CCCc2cccnc2)Cc3ccccc3; C(SC(C(NCCCc1cncc
    c1)=O)Cc2ccccc2)C(Cc3ccccc3)NC(OC(C)(C)C
    )=O    		 tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    41651
    X5Z    		 20 C15 H23 Co N8 O4 InChI=1S/C7H7N.2C4H8N2O2.
    Co.N3/c1-2-7-3-5-8-6-4-7;
    2*1-3(5-7)4(2)6-8;;1-3-2/
    h2-6H,1H2;2*7-8H,1-2H3;;/
    q;2*-2;+6;-1/b;2*4-3-;;;
    KKXSWROVWVQWSY-GLPMUSQESA-N    		 C=Cc1cc[n+](cc1)[Co]12(\N=[N+]=[N-])(N(O
    )C(C)=C(C)N1O)N(O)C(C)=C(C)N2O; CC1=C(C)
    N(O)[Co]2(N=[N+]=[N-])(N1O)(N(O)C(=C(C)N
    2O)C)[n+]3ccc(C=C)cc3; CC1=C(N([Co]2(N1O
    )(N(C(=C(N2O)C)C)O)(N=[N+]=[N-])[n+]3ccc
    (cc3)C=C)O)C    		 AZIDOBIS (DIMETHYLGLYOXIMATO) PYRIDINECOBALT
    41652
    X60
    ZINC000006381097    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-3-5-
    7(8,4-2)6(9)10/h3-5,8H2,1
    -2H3,(H,9,10)/t7-/m0/s1;
    LBGMPMJSIJSELV-ZETCQYMHSA-N    		 CCC[C](N)(CC)C(O)=O; CCCC(CC)(C(=O)O)N;
    CCC[C@@](N)(CC)C(O)=O; CCC[C@@](CC)(C(=O
    )O)N; CCCC(N)(CC)C(=O)O    		 2-ethyl-L-norvaline
    41653
    X62
    ZINC000095920635    		 1 C12 H9 Cl2 N5 O3 InChI=1S/C12H9Cl2N5O3/c13
    -8-2-9(7(11(15)20)1-10(8)
    19(21)22)16-3-6-4-17-12(1
    4)18-5-6/h1-2,4-5,16H,3H2
    ,(H2,15,20);
    FZWJCGAXJODLPL-UHFFFAOYSA-N    		 Clc1ncc(cn1)CNc2cc(Cl)c([N+]([O-])=O)cc2
    C(=O)N; NC(=O)c1cc(c(Cl)cc1NCc2cnc(Cl)nc
    2)[N+]([O-])=O; c1c(c(cc(c1[N+](=O)[O-])
    Cl)NCc2cnc(nc2)Cl)C(=O)N    		 4-chloro-2-{[(2-chloropyrimidin-5-yl)methyl]amino}-5-nitrobenzamide
    41654
    X63
    ZINC000095920641    		 1 C14 H17 N7 O4 InChI=1S/C14H17N7O4/c15-1
    3(23)9-3-12(21(24)25)11(1
    7-1-2-22)4-10(9)18-5-8-6-
    19-14(16)20-7-8/h3-4,6-7,
    17-18,22H,1-2,5H2,(H2,15,
    23)(H2,16,19,20);
    STRAQIMXXYJKPS-UHFFFAOYSA-N    		 NC(=O)c1cc(c(NCCO)cc1NCc2cnc(N)nc2)[N+](
    [O-])=O; [O-][N+](=O)c2c(NCCO)cc(NCc1cnc
    (nc1)N)c(C(=O)N)c2; c1c(c(cc(c1[N+](=O)[
    O-])NCCO)NCc2cnc(nc2)N)C(=O)N    		 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-[(2-hydroxyethyl)amino]-5-nitrobenzamide
    41655
    X64
    CHEMBL2377825
    ZINC000095920805    		 2 C16 H13 N5 O5 S2 InChI=1S/C16H13N5O5S2/c17
    -15-14(13(22)11-3-1-2-4-1
    2(11)21(23)24)27-16(20-15
    )19-9-5-7-10(8-6-9)28(18,
    25)26/h1-8H,17H2,(H,19,20
    )(H2,18,25,26);
    JXJHPQHLHQTQQI-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=
    O)(=O)N)N)[N+](=O)[O-]; Nc1nc(Nc2ccc(cc2
    )[S](N)(=O)=O)sc1C(=O)c3ccccc3[N+]([O-])
    =O; [O-][N+](=O)c1ccccc1C(=O)c2sc(nc2N)N
    c3ccc(cc3)S(=O)(=O)N    		 4-{[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
    41656
    X65
    ZINC000095920767    		 1 C14 H14 N4 O5 S InChI=1S/C14H14N4O5S/c15-
    14(19)12-7-10(18(20)21)3-
    6-13(12)17-8-9-1-4-11(5-2
    -9)24(16,22)23/h1-7,17H,8
    H2,(H2,15,19)(H2,16,22,23
    );
    CWGIVRBYIAXEMP-UHFFFAOYSA-N    		 NC(=O)c1cc(ccc1NCc2ccc(cc2)[S](N)(=O)=O)
    [N+]([O-])=O; c1cc(ccc1CNc2ccc(cc2C(=O)N
    )[N+](=O)[O-])S(=O)(=O)N; O=S(=O)(N)c1cc
    c(cc1)CNc2ccc([N+]([O-])=O)cc2C(=O)N    		 5-nitro-2-[(4-sulfamoylbenzyl)amino]benzamide
    41657
    X66
    CHEMBL1551934    		 1 C9 H9 N5 O2 InChI=1S/C9H9N5O2/c10-8-1
    2-7(13-9(11)14-8)5-3-4(15
    )1-2-6(5)16/h1-3,15-16H,(
    H4,10,11,12,13,14);
    FFMXQJGTUTXUCC-UHFFFAOYSA-N    		 c1cc(c(cc1O)c2nc(nc(n2)N)N)O; n1c(nc(nc1
    c2c(O)ccc(O)c2)N)N; Nc1nc(N)nc(n1)c2cc(O
    )ccc2O    		 2-(4,6-diamino-1,3,5-triazin-2-yl)benzene-1,4-diol
    41658
    X67
    CHEMBL1315002    		 1 C9 H8 F N5 O InChI=1S/C9H8FN5O/c10-4-1
    -2-6(16)5(3-4)7-13-8(11)1
    5-9(12)14-7/h1-3,16H,(H4,
    11,12,13,14,15);
    LESNOWHOOHPPHR-UHFFFAOYSA-N    		 c1cc(c(cc1F)c2nc(nc(n2)N)N)O; Nc1nc(N)nc
    (n1)c2cc(F)ccc2O; Fc1cc(c(O)cc1)c2nc(nc(
    n2)N)N    		 2-(4,6-diamino-1,3,5-triazin-2-yl)-4-fluorophenol
    41659
    X68    		 1 C16 H15 Br F N3 O3 InChI=1S/C16H15BrFN3O3/c1
    7-11-6-4-10(5-7-11)15(16(
    23)21-24)20-14(22)9-19-13
    -3-1-2-12(18)8-13/h1-8,15
    ,19,24H,9H2,(H,20,22)(H,2
    1,23)/t15-/m1/s1;
    CJYHJSOVGCDGDR-OAHLLOKOSA-N    		 Brc1ccc(cc1)C(NC(=O)CNc1cccc(F)c1)C(=O)N
    O; ONC(=O)[C@H](NC(=O)CNc1cccc(F)c1)c2cc
    c(Br)cc2; ONC(=O)[CH](NC(=O)CNc1cccc(F)c
    1)c2ccc(Br)cc2; c1cc(cc(c1)F)NCC(=O)NC(c
    2ccc(cc2)Br)C(=O)NO; c1cc(cc(c1)F)NCC(=O
    )N[C@H](c2ccc(cc2)Br)C(=O)NO    		 N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(3-fluorophenyl)glycinamide
    41660
    X69
    ZINC000095921308    		 1 C14 H14 N4 O4 InChI=1S/C14H14N4O4/c1-22
    -13-6-11(17-8-9-3-2-4-16-
    7-9)10(14(15)19)5-12(13)1
    8(20)21/h2-7,17H,8H2,1H3,
    (H2,15,19);
    FWSRAPWAIHFJQW-UHFFFAOYSA-N    		 COc1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2cccn
    c2; COc1cc(NCc2cccnc2)c(cc1[N+]([O-])=O)
    C(N)=O; [O-][N+](=O)c2c(OC)cc(NCc1cccnc1
    )c(C(=O)N)c2    		 4-methoxy-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
    41661
    X6A
    ZINC000095920636    		 1 C12 H11 Cl N6 O3 InChI=1S/C12H11ClN6O3/c13
    -8-2-9(7(11(14)20)1-10(8)
    19(21)22)16-3-6-4-17-12(1
    5)18-5-6/h1-2,4-5,16H,3H2
    ,(H2,14,20)(H2,15,17,18);
    JNHRQRICVGMRKT-UHFFFAOYSA-N    		 NC(=O)c1cc(c(Cl)cc1NCc2cnc(N)nc2)[N+]([O
    -])=O; c1c(c(cc(c1[N+](=O)[O-])Cl)NCc2cn
    c(nc2)N)C(=O)N; [O-][N+](=O)c2c(Cl)cc(NC
    c1cnc(nc1)N)c(C(=O)N)c2    		 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-chloro-5-nitrobenzamide
    41662
    X6B
    ZINC000095920714    		 1 C16 H14 F N5 O3 S2 InChI=1S/C16H14FN5O3S2/c1
    7-9-2-1-3-11(8-9)20-15(23
    )13-14(18)22-16(26-13)21-
    10-4-6-12(7-5-10)27(19,24
    )25/h1-8H,18H2,(H,20,23)(
    H,21,22)(H2,19,24,25);
    UERTXDNWFMBKLO-UHFFFAOYSA-N    		 Fc1cccc(c1)NC(=O)c2sc(nc2N)Nc3ccc(cc3)S(
    =O)(=O)N; c1cc(cc(c1)F)NC(=O)c2c(nc(s2)N
    c3ccc(cc3)S(=O)(=O)N)N; Nc1nc(Nc2ccc(cc2
    )[S](N)(=O)=O)sc1C(=O)Nc3cccc(F)c3    		 4-amino-N-(3-fluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide
    41663
    X6C
    CHEMBL3108878
    ZINC000095920951    		 4 C17 H19 N3 O4 InChI=1S/C17H19N3O4/c1-11
    (21)20-9-14(22)6-15(20)17
    (23)19-7-12-2-4-13(5-3-12
    )16-8-18-10-24-16/h2-5,8,
    10,14-15,22H,6-7,9H2,1H3,
    (H,19,23)/t14-,15+/m1/s1;
    KFYARNZFJDIZMC-CABCVRRESA-N    		 CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2
    )c3ocnc3; CC(=O)N1CC(CC1C(=O)NCc2ccc(cc2
    )c3cnco3)O; CC(=O)N1C[C@@H](C[C@H]1C(=O)
    NCc2ccc(cc2)c3cnco3)O; O=C(N1CC(O)CC1C(=
    O)NCc3ccc(c2ocnc2)cc3)C; CC(=O)N1C[CH](O
    )C[CH]1C(=O)NCc2ccc(cc2)c3ocnc3    		 (2S,4R)-1-ethanoyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    41664
    X6D
    CHEMBL1083772    		 1 C28 H30 Br Cl N6 O InChI=1S/C28H30BrClN6O/c2
    9-24-17-31-28-25(26(24)36
    -11-9-34(10-12-36)18-21-3
    -7-23(30)8-4-21)32-27(33-
    28)22-5-1-20(2-6-22)19-35
    -13-15-37-16-14-35/h1-8,1
    7H,9-16,18-19H2,(H,31,32,
    33);
    IZRXRZKKTJHSGV-UHFFFAOYSA-N    		 Clc1ccc(CN2CCN(CC2)c3c(Br)cnc4[nH]c(nc34
    )c5ccc(CN6CCOCC6)cc5)cc1; Clc1ccc(cc1)CN
    6CCN(c2c(Br)cnc3nc(nc23)c4ccc(cc4)CN5CCO
    CC5)CC6; c1cc(ccc1CN2CCOCC2)c3[nH]c4c(n3
    )c(c(cn4)Br)N5CCN(CC5)Cc6ccc(cc6)Cl    		 6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZIN-1-YL]-2-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE;
    CTT137444
    41665
    X6E
    ZINC000001674864    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-3-5-
    7(8,4-2)6(9)10/h3-5,8H2,1
    -2H3,(H,9,10)/t7-/m1/s1;
    LBGMPMJSIJSELV-SSDOTTSWSA-N    		 CCC[C@](N)(CC)C(O)=O; CCC[C](N)(CC)C(O)=
    O; CCCC(CC)(C(=O)O)N; CCC[C@](CC)(C(=O)O
    )N; CCCC(N)(CC)C(=O)O    		 2-ethyl-D-norvaline
    41666
    X6G
    CHEMBL3622929
    ZINC000263620854    		 1 C20 H24 N6 O InChI=1S/C20H24N6O/c1-13-
    6-14(2)8-17(7-13)22-20-21
    -5-4-19(23-20)26-10-16(15
    (3)24-26)9-25-11-18(27)12
    -25/h4-8,10,18,27H,9,11-1
    2H2,1-3H3,(H,21,22,23);
    OQBGPKGYCQBCOV-UHFFFAOYSA-N    		 Cc1cc(C)cc(Nc2nccc(n2)n3cc(CN4CC(O)C4)c(
    C)n3)c1; n1c(nc(cc1)n2nc(c(c2)CN3CC(O)C3
    )C)Nc4cc(cc(c4)C)C; Cc1cc(cc(c1)Nc2nccc(
    n2)n3cc(c(n3)C)CN4CC(C4)O)C    		 1-[(1-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
    41667
    X6H    		 0 C13 H14 N5 O8 P InChI=1S/C13H14N5O8P/c19-
    6-3-9(26-7(6)4-25-27(22,2
    3)24)18-5-14-10-11(18)16-
    13-15-8(20)1-2-17(13)12(1
    0)21/h1-2,5-7,9,19H,3-4H2
    ,(H,15,16,20)(H2,22,23,24
    )/t6-,7+,9+/m0/s1;
    NJGWJRXLEBYAKE-LKEWCRSYSA-N    		 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2c
    nc3C(=O)N4C=CC(=O)NC4=Nc23; c1nc2c(n1C3C
    C(C(O3)COP(=O)(O)O)O)N=C4NC(=O)C=CN4C2=O
    ; O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3
    C(=O)N4C=CC(=O)NC4=Nc23; O=P(O)(O)OCC1OC
    (CC1O)n1cnc2c1N=C1NC(=O)C=CN1C2=O; c1nc2
    c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O
    )N=C4NC(=O)C=CN4C2=O    		 (4aM,9M)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,5-dihydropyrimido[1,2-a]purine-6,10-dione
    41668
    X6I    		 1 C13 H20 N3 O7 P S InChI=1S/C13H20N3O7PS/c1-
    8-12(17)10(9(4-16-8)6-23-
    24(20,21)22)5-15-2-3-25-7
    -11(14)13(18)19/h4-5,11,1
    7H,2-3,6-7,14H2,1H3,(H,18
    ,19)(H2,20,21,22)/b15-5+/
    t11-/m0/s1;
    BWEPWNLQXWSAOF-QZSDQICDSA-N    		 Oc1c(/C=N/CCSCC(N)C(=O)O)c(cnc1C)COP(=O)
    (O)O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCSC
    [C@@H](C(=O)O)N)O; Cc1ncc(CO[P](O)(O)=O)
    c(C=NCCSC[C@H](N)C(O)=O)c1O; Cc1ncc(CO[P
    ](O)(O)=O)c(C=NCCSC[CH](N)C(O)=O)c1O; Cc
    1c(c(c(cn1)COP(=O)(O)O)C=NCCSCC(C(=O)O)N
    )O    		 S-{2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]ethyl}-L-cysteine
    41669
    X6J    		 1 C35 H41 N3 O3 S InChI=1S/C35H41N3O3S/c1-3
    5(2,3)41-34(40)38-30(23-2
    9-18-9-17-28-16-7-8-19-31
    (28)29)25-42-32(22-26-12-
    5-4-6-13-26)33(39)37-21-1
    1-15-27-14-10-20-36-24-27
    /h4-10,12-14,16-20,24,30,
    32H,11,15,21-23,25H2,1-3H
    3,(H,37,39)(H,38,40)/t30-
    ,32+/m1/s1;
    XDOKSTKEPWQDPB-BHYZAODMSA-N    		 CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3
    ccccc3)C(=O)NCCCc4cccnc4; CC(C)(C)OC(=O)
    N[C@H](Cc1cccc2c1cccc2)CS[C@@H](Cc3ccccc
    3)C(=O)NCCCc4cccnc4; CC(C)(C)OC(=O)N[CH]
    (CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3c
    ccc4ccccc34; CC(C)(C)OC(=O)N[C@@H](CS[C@
    @H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3cccc4
    ccccc34; C(C(Cc1cccc2ccccc12)NC(OC(C)(C)
    C)=O)SC(C(=O)NCCCc3cccnc3)Cc4ccccc4    		 tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    41670
    X6K
    CHEMBL573339
    DB17046
    ZINC000003963016    		 5 C19 H16 N4 O3 InChI=1S/C19H16N4O3/c24-1
    3-4-1-3-12(11-13)17-21-15
    -14-5-2-6-20-19(14)26-16(
    15)18(22-17)23-7-9-25-10-
    8-23/h1-6,11,24H,7-10H2;
    TUVCWJQQGGETHL-UHFFFAOYSA-N    		 n1c(nc3c4cccnc4oc3c1N2CCOCC2)c5cccc(O)c5
    ; c1cc(cc(c1)O)c2nc3c4cccnc4oc3c(n2)N5CC
    OCC5; Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5nccc
    c5c4n2    		 3-(4-MORPHOLIN-4-YLPYRIDO[3',2':4,5]FURO[3,2-D]PYRIMIDIN-2-YL)PHENOL;
    PI-103
    41671
    X6L
    CHEMBL3359158
    ZINC000223061276    		 1 C19 H15 N5 O2 S InChI=1S/C19H15N5O2S/c20-
    18-22-16-15(17(26)24-18)2
    1-19(23-16)27-10-14(25)13
    -8-6-12(7-9-13)11-4-2-1-3
    -5-11/h1-9H,10H2,(H4,20,2
    1,22,23,24,26);
    JPQMPGXXKRYOGX-UHFFFAOYSA-N    		 NC1=Nc2[nH]c(SCC(=O)c3ccc(cc3)c4ccccc4)n
    c2C(=O)N1; c1ccc(cc1)c2ccc(cc2)C(=O)CSc3
    [nH]c4c(n3)C(=O)NC(=N4)N; O=C(c2ccc(c1cc
    ccc1)cc2)CSc4nc3c(N=C(N)NC3=O)n4    		 2-amino-8-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,9-dihydropurin-6-one
    41672
    X6M    		 2 C52 H59 F4 N9 O7 S InChI=1S/C52H59F4N9O7S/c1
    -27-23-64(24-28(2)63(27)8
    )41-16-14-33(18-40(41)61-
    48(70)37-21-57-43(67)20-3
    8(37)52(54,55)56)36-17-34
    (13-15-39(36)53)47(69)58-
    22-44(68)62-46(51(5,6)7)5
    0(72)65-25-35(66)19-42(65
    )49(71)60-29(3)31-9-11-32
    (12-10-31)45-30(4)59-26-7
    3-45/h9-18,20-21,26-29,35
    ,42,46,66H,19,22-25H2,1-8
    H3,(H,57,67)(H,58,69)(H,6
    0,71)(H,61,70)(H,62,68)/t
    27-,28+,29-,35+,42-,46+/m
    0/s1;
    HBHSDSLZXDASLT-FLKKWHKHSA-N    		 C[CH]1CN(C[CH](C)N1C)c2ccc(cc2NC(=O)C3=C
    NC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCC(=
    O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)N[CH](
    C)c6ccc(cc6)c7scnc7C)C(C)(C)C; N1(C(C)CN
    (CC1C)c2ccc(cc2NC(C3=CNC(=O)C=C3C(F)(F)F
    )=O)c4c(ccc(c4)C(NCC(NC(C(=O)N7C(C(NC(C)
    c5ccc(cc5)c6scnc6C)=O)CC(O)C7)C(C)(C)C)=
    O)=O)F)C; Cc1c(scn1)c2ccc(cc2)[C@H](C)NC
    (=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C
    )NC(=O)CNC(=O)c4ccc(c(c4)c5ccc(c(c5)NC(=
    O)C6=CNC(=O)C=C6C(F)(F)F)N7C[C@H](N([C@H
    ](C7)C)C)C)F)O; C[C@@H]1CN(C[C@H](C)N1C)
    c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4
    cc(ccc4F)C(=O)NCC(=O)N[C@H](C(=O)N5C[C@H
    ](O)C[C@H]5C(=O)N[C@@H](C)c6ccc(cc6)c7sc
    nc7C)C(C)(C)C; Cc1c(scn1)c2ccc(cc2)C(C)N
    C(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CNC(=
    O)c4ccc(c(c4)c5ccc(c(c5)NC(=O)C6=CNC(=O)
    C=C6C(F)(F)F)N7CC(N(C(C7)C)C)C)F)O    		 N-(6-fluoro-3'-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carbonyl]amino}-4'-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-carbonyl)glycyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide;
    Protac MS67
    41673
    X6O    		 1 C28 H42 F3 N5 O6 InChI=1S/C28H42F3N5O6/c1-
    26(2,3)20(34-25(42)28(29,
    30)31)24(41)36-13-15-17(2
    7(15,4)5)18(36)22(39)33-1
    6(12-14-8-6-9-32-21(14)38
    )19(37)23(40)35-10-7-11-3
    5/h14-20,37H,6-13H2,1-5H3
    ,(H,32,38)(H,33,39)(H,34,
    42)/t14-,15-,16-,17-,18-,
    19+,20+/m0/s1;
    IAIXUKUDGNIVRC-ZYRLFZHTSA-N    		 CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C
    (C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@
    @H]3CCCNC3=O)[C@H](C(=O)N4CCC4)O)C; CC1(
    C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)
    F)C(=O)NC(CC3CCCNC3=O)C(C(=O)N4CCC4)O)C;
    CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C
    @H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CC
    CNC3=O)[C@@H](O)C(=O)N4CCC4)C2(C)C; CC(C
    )(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH
    ]([CH]1C(=O)N[CH](C[CH]3CCCNC3=O)[CH](O)
    C(=O)N4CCC4)C2(C)C; CC1(C)C2C(C(=O)NC(CC
    3CCCNC3=O)C(O)C(=O)N3CCC3)N(CC21)C(=O)C(
    NC(=O)C(F)(F)F)C(C)(C)C    		 (1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    41674
    X6P
    CHEMBL4162292    		 4 C12 H11 N O2 InChI=1S/C12H11NO2/c1-13-
    7-3-6-11(13)9-4-2-5-10(8-
    9)12(14)15/h2-8H,1H3,(H,1
    4,15);
    UIRGFNLTEWMULM-UHFFFAOYSA-N    		 Cn1cccc1c2cccc(c2)C(=O)O; Cn1cccc1c2cccc
    (c2)C(O)=O    		 3-(1-methylpyrrol-2-yl)benzoic acid
    41675
    X6Q    		 2 C24 H21 N O7 InChI=1S/C24H21NO7/c1-25-
    22(26)14-31-19-10-17(9-18
    (11-19)23(27)28)16-7-8-20
    (24(29)30)21(12-16)32-13-
    15-5-3-2-4-6-15/h2-12H,13
    -14H2,1H3,(H,25,26)(H,27,
    28)(H,29,30);
    MQPAJUHCROZLSV-UHFFFAOYSA-N    		 O=C(O)c1cc(cc(OCC(=O)NC)c1)c1cc(OCc2cccc
    c2)c(cc1)C(=O)O; CNC(=O)COc1cc(cc(c1)C(=
    O)O)c2ccc(c(c2)OCc3ccccc3)C(=O)O; CNC(=O
    )COc1cc(cc(c1)c2ccc(C(O)=O)c(OCc3ccccc3)
    c2)C(O)=O    		 (1M)-3'-(benzyloxy)-5-[2-(methylamino)-2-oxoethoxy][1,1'-biphenyl]-3,4'-dicarboxylic acid
    41676
    X6R    		 4 C16 H11 F N4 InChI=1S/C16H11FN4/c17-13
    -2-1-11-8-20-15(7-12(11)1
    6(13)18)21-6-4-10-3-5-19-
    9-14(10)21/h1-9H,18H2;
    KAXAUWZJVWGFDO-UHFFFAOYSA-N    		 Nc1c(F)ccc2cnc(cc12)n3ccc4ccncc34; Nc1c2
    cc(ncc2ccc1F)n1ccc2ccncc21; c1cc(c(c2c1c
    nc(c2)n3ccc4c3cncc4)N)F    		 6-fluoro-3-(1H-pyrrolo[2,3-c]pyridin-1-yl)isoquinolin-5-amine
    41677
    X6S    		 2 C35 H41 N3 O3 S InChI=1S/C35H41N3O3S/c1-3
    5(2,3)41-34(40)38-30(23-2
    9-18-9-17-28-16-7-8-19-31
    (28)29)25-42-32(22-26-12-
    5-4-6-13-26)33(39)37-21-1
    1-15-27-14-10-20-36-24-27
    /h4-10,12-14,16-20,24,30,
    32H,11,15,21-23,25H2,1-3H
    3,(H,37,39)(H,38,40)/t30-
    ,32+/m0/s1;
    XDOKSTKEPWQDPB-XDFJSJKPSA-N    		 CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3
    ccccc3)C(=O)NCCCc4cccnc4; CC(C)(C)OC(=O)
    N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2
    )Cc3cccc4ccccc34; C(C(=O)NCCCc1cnccc1)(C
    c2ccccc2)SCC(Cc4c3c(cccc3)ccc4)NC(OC(C)(
    C)C)=O; CC(C)(C)OC(=O)N[C@@H](Cc1cccc2c1
    cccc2)CS[C@H](Cc3ccccc3)C(=O)NCCCc4cccnc
    4; CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc
    1)C(=O)NCCCc2cccnc2)Cc3cccc4ccccc34    		 tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    41678
    X6T    		 1 C30 H46 F3 N5 O6 InChI=1S/C30H46F3N5O6/c1-
    27(2,3)21(36-26(44)30(31,
    32)33)25(43)38-12-16-18(2
    9(16,6)7)19(38)23(41)35-1
    7(11-15-9-8-10-34-22(15)4
    0)20(39)24(42)37-13-28(4,
    5)14-37/h15-21,39H,8-14H2
    ,1-7H3,(H,34,40)(H,35,41)
    (H,36,44)/t15-,16-,17-,18
    -,19-,20+,21+/m0/s1;
    KOJLJTKYOSKMNV-YTNBPZCUSA-N    		 CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]
    2[CH]([CH]1C(=O)N[CH](C[CH]3CCCNC3=O)[CH
    ](O)C(=O)N4CC(C)(C)C4)C2(C)C; CC1(CN(C1)
    C(=O)C(C(CC2CCCNC2=O)NC(=O)C3C4C(C4(C)C)
    CN3C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)O)C; C
    C1(CN(C1)C(=O)[C@@H]([C@H](C[C@@H]2CCCNC
    2=O)NC(=O)[C@@H]3[C@@H]4[C@@H](C4(C)C)CN
    3C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)O)C;
    CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C
    @H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CC
    CNC3=O)[C@@H](O)C(=O)N4CC(C)(C)C4)C2(C)C
    ; CC1(C)C2C(C(=O)NC(CC3CCCNC3=O)C(O)C(=O
    )N3CC(C)(C)C3)N(CC21)C(=O)C(NC(=O)C(F)(F
    )F)C(C)(C)C    		 (1R,2S,5S)-N-{(2S,3R)-4-(3,3-dimethylazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    41679
    X6U    		 1 C21 H20 N2 O4 S InChI=1S/C21H20N2O4S/c1-1
    2(2)16-5-4-6-17-18(20(21(
    24)25)23-19(16)17)13-7-8-
    14(11-28(3,26)27)15(9-13)
    10-22/h4-9,12,23H,11H2,1-
    3H3,(H,24,25);
    HXAVAVWRQUMWIV-UHFFFAOYSA-N    		 CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)C#N)CS(
    =O)(=O)C)C(=O)O; CC(C)c1cccc2c1[nH]c(C(O
    )=O)c2c3ccc(C[S](C)(=O)=O)c(c3)C#N    		 3-[3-cyano-4-(methylsulfonylmethyl)phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    41680
    X6V    		 2 C33 H40 N4 O3 S InChI=1S/C33H40N4O3S/c1-3
    3(2,3)40-32(39)37-27(20-2
    6-22-36-29-16-8-7-15-28(2
    6)29)23-41-30(19-24-11-5-
    4-6-12-24)31(38)35-18-10-
    14-25-13-9-17-34-21-25/h4
    -9,11-13,15-17,21-22,27,3
    0,36H,10,14,18-20,23H2,1-
    3H3,(H,35,38)(H,37,39)/t2
    7-,30+/m0/s1;
    UPIUQMILMIDZJI-BHBYDHKZSA-N    		 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=
    O)NCCCc2cccnc2)Cc3c[nH]c4ccccc34; CC(C)(
    C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CS[C@H
    ](Cc3ccccc3)C(=O)NCCCc4cccnc4; CC(C)(C)O
    C(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc
    2cccnc2)Cc3c[nH]c4ccccc34; CC(C)(C)OC(=O
    )NC(Cc1c[nH]c2c1cccc2)CSC(Cc3ccccc3)C(=O
    )NCCCc4cccnc4; C(SCC(Cc2c1c(cccc1)nc2)NC
    (OC(C)(C)C)=O)(C(=O)NCCCc3cnccc3)Cc4cccc
    c4    		 tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    41681
    X6W
    ZINC000012370327    		 1 C12 H15 N3 InChI=1S/C12H15N3/c1-13-9
    -11-8-12(14-15(11)2)10-6-
    4-3-5-7-10/h3-8,13H,9H2,1
    -2H3;
    QFUHILGXHQHXHY-UHFFFAOYSA-N    		 CNCc1cc(nn1C)c2ccccc2; n2c(c1ccccc1)cc(n
    2C)CNC    		 methyl-3-methyl-5-phenyl-2H-pyrazol-4-methyl amine
    41682
    X6X
    ZINC000003861074    		 9 C6 H13 N O5 InChI=1S/C6H13NO5/c7-3-5(
    10)4(9)2(1-8)12-6(3)11/h2
    -6,8-11H,1,7H2/t2-,3-,4+,
    5-,6+/m1/s1;
    MSWZFWKMSRAUBD-DVKNGEFBSA-N    		 N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O; C(C
    1C(C(C(C(O1)O)N)O)O)O; C([C@@H]1[C@@H]([
    C@@H]([C@H]([C@H](O1)O)N)O)O)O; OC1C(OC(
    C(C1O)N)O)CO; N[C@H]1[C@@H](O)O[C@H](CO)
    [C@H](O)[C@@H]1O    		 2-amino-2-deoxy-alpha-D-galactopyranose;
    alpha-D-galactosamine;
    2-amino-2-deoxy-alpha-D-galactose;
    2-amino-2-deoxy-D-galactose;
    2-amino-2-deoxy-galactose
    41683
    X6Y    		 2 C6 H12 O8 S InChI=1S/C6H12O8S/c1-2-3(
    7)4(8)5(6(9)13-2)14-15(10
    ,11)12/h2-9H,1H3,(H,10,11
    ,12)/t2-,3+,4+,5-,6+/m0/s
    1;
    CRKVWMQHXZHLCV-SXUWKVJYSA-N    		 CC1C(C(C(C(O1)O)OS(=O)(=O)O)O)O; C[C@@H]
    1O[C@@H](O)[C@@H](O[S](O)(=O)=O)[C@H](O)
    [C@@H]1O; C[C@H]1[C@H]([C@H]([C@@H]([C@@
    H](O1)O)OS(=O)(=O)O)O)O; C1(C)C(O)C(C(C(
    O1)O)OS(=O)(O)=O)O; C[CH]1O[CH](O)[CH](O
    [S](O)(=O)=O)[CH](O)[CH]1O    		 2-O-sulfo-alpha-L-fucopyranose;
    6-deoxy-2-O-sulfo-alpha-L-galactopyranose
    41684
    X70    		 1 C28 H40 F5 N5 O6 InChI=1S/C28H40F5N5O6/c1-
    25(2,3)19(36-24(44)28(31,
    32)33)23(43)38-10-14-16(2
    6(14,4)5)17(38)21(41)35-1
    5(9-13-7-6-8-34-20(13)40)
    18(39)22(42)37-11-27(29,3
    0)12-37/h13-19,39H,6-12H2
    ,1-5H3,(H,34,40)(H,35,41)
    (H,36,44)/t13-,14-,15-,16
    -,17-,18+,19+/m0/s1;
    GUMSXYQAJLBYRA-UYYZUGKPSA-N    		 CC1(C)C2C(C(=O)NC(CC3CCCNC3=O)C(O)C(=O)N
    3CC(F)(F)C3)N(CC21)C(=O)C(NC(=O)C(F)(F)F
    )C(C)(C)C; CC1([C@@H]2[C@H]1[C@H](N(C2)C
    (=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N
    [C@@H](C[C@@H]3CCCNC3=O)[C@H](C(=O)N4CC(
    C4)(F)F)O)C; CC(C)(C)[C@H](NC(=O)C(F)(F)
    F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H
    ](C[C@@H]3CCCNC3=O)[C@@H](O)C(=O)N4CC(F)
    (F)C4)C2(C)C; CC1(C2C1C(N(C2)C(=O)C(C(C)
    (C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCCNC3=O)
    C(C(=O)N4CC(C4)(F)F)O)C; CC(C)(C)[CH](NC
    (=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O
    )N[CH](C[CH]3CCCNC3=O)[CH](O)C(=O)N4CC(F
    )(F)C4)C2(C)C    		 (1R,2S,5S)-N-{(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    41685
    X71    		 1 C32 H41 N3 O3 S InChI=1S/C32H41N3O3S/c1-3
    2(2,3)38-31(37)35-29(21-2
    6-14-8-5-9-15-26)24-39-23
    -28(20-25-12-6-4-7-13-25)
    30(36)34-19-11-17-27-16-1
    0-18-33-22-27/h4-10,12-16
    ,18,22,28-29H,11,17,19-21
    ,23-24H2,1-3H3,(H,34,36)(
    H,35,37)/t28-,29-/m0/s1;
    BNWPKAULGXNAGV-VMPREFPWSA-N    		 C(c1ccccc1)C(C(=O)NCCCc2cnccc2)CSCC(NC(O
    C(C)(C)C)=O)Cc3ccccc3; CC(C)(C)OC(=O)N[C
    @@H](Cc1ccccc1)CSC[C@H](Cc2ccccc2)C(=O)N
    CCCc3cccnc3; CC(C)(C)OC(=O)N[CH](CSC[CH]
    (Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3;
    CC(C)(C)OC(=O)NC(Cc1ccccc1)CSCC(Cc2ccccc
    2)C(=O)NCCCc3cccnc3; CC(C)(C)OC(=O)N[C@H
    ](CSC[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)C
    c3ccccc3    		 tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    41686
    X72
    ZINC000095920637    		 1 C12 H10 Cl N5 O3 InChI=1S/C12H10ClN5O3/c13
    -9-2-10(17-5-7-3-15-6-16-
    4-7)8(12(14)19)1-11(9)18(
    20)21/h1-4,6,17H,5H2,(H2,
    14,19);
    LHAHDJVJZXCZNC-UHFFFAOYSA-N    		 [O-][N+](=O)c2c(Cl)cc(NCc1cncnc1)c(C(=O)
    N)c2; c1c(c(cc(c1[N+](=O)[O-])Cl)NCc2cnc
    nc2)C(=O)N; NC(=O)c1cc(c(Cl)cc1NCc2cncnc
    2)[N+]([O-])=O    		 4-chloro-5-nitro-2-[(pyrimidin-5-ylmethyl)amino]benzamide
    41687
    X73
    ZINC000095920674    		 1 C13 H11 Cl N4 O3 InChI=1S/C13H11ClN4O3/c14
    -12-4-1-8(7-17-12)6-16-11
    -3-2-9(18(20)21)5-10(11)1
    3(15)19/h1-5,7,16H,6H2,(H
    2,15,19);
    RLTGDIGMSOHYGA-UHFFFAOYSA-N    		 c1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2ccc(nc
    2)Cl; NC(=O)c1cc(ccc1NCc2ccc(Cl)nc2)[N+]
    ([O-])=O; Clc1ncc(cc1)CNc2ccc([N+]([O-])
    =O)cc2C(=O)N    		 2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitrobenzamide
    41688
    X74    		 2 C35 H41 N3 O3 S InChI=1S/C35H41N3O3S/c1-3
    5(2,3)41-34(40)38-30(23-2
    9-18-9-17-28-16-7-8-19-31
    (28)29)25-42-32(22-26-12-
    5-4-6-13-26)33(39)37-21-1
    1-15-27-14-10-20-36-24-27
    /h4-10,12-14,16-20,24,30,
    32H,11,15,21-23,25H2,1-3H
    3,(H,37,39)(H,38,40)/t30-
    ,32-/m1/s1;
    XDOKSTKEPWQDPB-XLJNKUFUSA-N    		 CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3
    ccccc3)C(=O)NCCCc4cccnc4; CC(C)(C)OC(=O)
    N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2ccc
    nc2)Cc3cccc4ccccc34; CC(C)(C)OC(=O)N[CH]
    (CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3c
    ccc4ccccc34; CC(C)(C)OC(=O)N[C@H](Cc1ccc
    c2c1cccc2)CS[C@H](Cc3ccccc3)C(=O)NCCCc4c
    ccnc4; CC(OC(NC(CSC(C(NCCCc1cnccc1)=O)Cc
    2ccccc2)Cc3cccc4c3cccc4)=O)(C)C    		 tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    41689
    X75
    ZINC000095920788    		 1 C13 H10 Cl2 N4 O3 InChI=1S/C13H10Cl2N4O3/c1
    4-9-4-10(8(13(16)20)3-11(
    9)19(21)22)17-5-7-1-2-12(
    15)18-6-7/h1-4,6,17H,5H2,
    (H2,16,20);
    JGCFEPVKTSZCHG-UHFFFAOYSA-N    		 Clc1ncc(cc1)CNc2cc(Cl)c([N+]([O-])=O)cc2
    C(=O)N; NC(=O)c1cc(c(Cl)cc1NCc2ccc(Cl)nc
    2)[N+]([O-])=O; c1cc(ncc1CNc2cc(c(cc2C(=
    O)N)[N+](=O)[O-])Cl)Cl    		 4-chloro-2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitrobenzamide
    41690
    X76    		 1 C13 H13 N3 O InChI=1S/C13H13N3O/c14-13
    (17)11-5-1-2-6-12(11)16-9
    -10-4-3-7-15-8-10/h1-8,16
    H,9H2,(H2,14,17);
    DWAAUQSYDGHPKE-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)N)NCc2cccnc2; NC(=O)c1cc
    ccc1NCc2cccnc2; O=C(N)c2c(NCc1cccnc1)ccc
    c2    		 2-[(pyridin-3-ylmethyl)amino]benzamide
    41691
    X77    		 13 C27 H33 N5 O2 InChI=1S/C27H33N5O2/c1-27
    (2,3)20-11-13-22(14-12-20
    )32(26(34)23-17-29-18-30-
    23)24(19-8-7-15-28-16-19)
    25(33)31-21-9-5-4-6-10-21
    /h7-8,11-18,21,24H,4-6,9-
    10H2,1-3H3,(H,29,30)(H,31
    ,33)/t24-/m1/s1;
    MUNFBYOTGGMQOS-XMMPIXPASA-N    		 CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)
    c3cccnc3)C(=O)c4c[nH]cn4; CC(C)(C)c1ccc(
    cc1)N([C@H](c2cccnc2)C(=O)NC3CCCCC3)C(=O
    )c4c[nH]cn4; CC(C)(C)c1ccc(cc1)N(C(c2ccc
    nc2)C(=O)NC3CCCCC3)C(=O)c4c[nH]cn4; C(=O
    )(N(C(c1cccnc1)C(NC2CCCCC2)=O)c3ccc(C(C)
    (C)C)cc3)c4cncn4; CC(C)(C)c1ccc(cc1)N([C
    @@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)c4c[nH
    ]cn4    		 N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide
    41692
    X78    		 1 C21 H19 N3 O3 S InChI=1S/C21H19N3O3S/c1-1
    0(2)12-6-4-7-13-16(18(20(
    26)27)24-17(12)13)14-8-5-
    9-15-19(14)28-21(23-15)22
    -11(3)25/h4-10,24H,1-3H3,
    (H,26,27)(H,22,23,25);
    HEFVFNSNKMPULT-UHFFFAOYSA-N    		 CC(C)c1cccc2c1[nH]c(c2c3cccc4c3sc(n4)NC(
    =O)C)C(=O)O; CC(C)c1cccc2c1[nH]c(C(O)=O)
    c2c3cccc4nc(NC(C)=O)sc34    		 3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    41693
    X7A
    ZINC000206367211    		 10 C13 H28 B N2 O5 InChI=1S/C13H28BN2O5/c15-
    13(12(17)18,6-2-3-8-14(19
    ,20)21)7-11-16-9-4-1-5-10
    -16/h19-21H,1-11,15H2,(H,
    17,18)/q-1/t13-/m1/s1;
    SCRPJEVETAWLOZ-CYBMUJFWSA-N    		 [B-](CCCCC(CCN1CCCCC1)(C(=O)O)N)(O)(O)O;
    [B-](CCCC[C@@](CCN1CCCCC1)(C(=O)O)N)(O)
    (O)O; N[C@](CCCC[B-](O)(O)O)(CCN1CCCCC1)
    C(O)=O; N[C](CCCC[B-](O)(O)O)(CCN1CCCCC1
    )C(O)=O; O=C(O)C(N)(CCN1CCCCC1)CCCC[B-](
    O)(O)O    		 [(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
    41694
    X7B
    CHEMBL5266997    		 4 C28 H36 B N2 O11 S InChI=1S/C28H36BN2O11S/c1
    -17(2)14-31(43(37,38)19-8
    -9-22-21(13-19)26(33)42-2
    9(22,35)36)15-24(32)23(12
    -18-6-4-3-5-7-18)30-28(34
    )41-25-16-40-27-20(25)10-
    11-39-27/h3-9,13,17,20,23
    -25,27,32,35-36H,10-12,14
    -16H2,1-2H3,(H,30,34)/q-1
    /t20-,23-,24+,25-,27+/m0/
    s1;
    YAKWEBDNMFOPCT-AYENOPNPSA-N    		 [B-]1(c2ccc(cc2C(=O)O1)S(=O)(=O)N(C[C@H]
    ([C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@@H]5[
    C@H]4CCO5)O)CC(C)C)(O)O; CC(C)CN(C[CH](O
    )[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[C
    H]23)[S](=O)(=O)c4ccc5c(c4)C(=O)O[B-]5(O
    )O; CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC
    (=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=
    O)c4ccc5c(c4)C(=O)O[B-]5(O)O; [B-]1(c2cc
    c(cc2C(=O)O1)S(=O)(=O)N(CC(C)C)CC(C(Cc3c
    cccc3)NC(=O)OC4COC5C4CCO5)O)(O)O    		 [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-4-[[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate
    41695
    X7C    		 2 C12 H5 Cl F2 N2 S InChI=1S/C12H5ClF2N2S/c13
    -6-4-9-12(16-5-18-9)17-11
    (6)10-7(14)2-1-3-8(10)15/
    h1-5H;
    GXXFOBBMWYBHKQ-UHFFFAOYSA-N    		 c1cc(c(c(c1)F)c2c(cc3c(n2)ncs3)Cl)F; Fc1
    cccc(F)c1c2nc3ncsc3cc2Cl    		 5-[2,6-bis(fluoranyl)phenyl]-6-chloranyl-[1,3]thiazolo[4,5-b]pyridine
    41696
    X7D    		 2 C35 H41 N3 O3 S InChI=1S/C35H41N3O3S/c1-3
    5(2,3)41-34(40)38-30(23-2
    9-18-9-17-28-16-7-8-19-31
    (28)29)25-42-32(22-26-12-
    5-4-6-13-26)33(39)37-21-1
    1-15-27-14-10-20-36-24-27
    /h4-10,12-14,16-20,24,30,
    32H,11,15,21-23,25H2,1-3H
    3,(H,37,39)(H,38,40)/t30-
    ,32-/m0/s1;
    XDOKSTKEPWQDPB-CDZUIXILSA-N    		 CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3
    ccccc3)C(=O)NCCCc4cccnc4; CC(C)(C)OC(=O)
    N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2
    )Cc3cccc4ccccc34; CC(C)(C)OC(=O)N[C@@H](
    Cc1cccc2c1cccc2)CS[C@@H](Cc3ccccc3)C(=O)
    NCCCc4cccnc4; CC(C)(C)OC(=O)N[C@H](CS[C@
    @H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3cccc4
    ccccc34; CC(C)(OC(NC(Cc1cccc2c1cccc2)CSC
    (C(=O)NCCCc3cnccc3)Cc4ccccc4)=O)C    		 tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    41697
    X7E
    ZINC000103560887    		 2 C19 H18 F2 N2 O2 S InChI=1S/C19H18F2N2O2S/c1
    -10-16(18(25)12-6-7-14(20
    )15(21)9-12)17(22-19(26)2
    3(10)2)11-4-3-5-13(24)8-1
    1/h3-9,17-18,24-25H,1-2H3
    ,(H,22,26)/t17-,18+/m1/s1;
    WGZRWWKQRQTPSR-MSOLQXFVSA-N    		 CN1C(=C([CH](O)c2ccc(F)c(F)c2)[CH](NC1=S
    )c3cccc(O)c3)C; CN1C(=C([C@@H](O)c2ccc(F
    )c(F)c2)[C@H](NC1=S)c3cccc(O)c3)C; S=C2N
    C(c1cccc(O)c1)C(=C(N2C)C)C(O)c3ccc(F)c(F
    )c3; CC1=C(C(NC(=S)N1C)c2cccc(c2)O)C(c3c
    cc(c(c3)F)F)O; CC1=C([C@H](NC(=S)N1C)c2c
    ccc(c2)O)[C@H](c3ccc(c(c3)F)F)O    		 (4R)-5-[(S)-(3,4-DIFLUOROPHENYL)(HYDROXY)METHYL]-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE;
    (R)-(3,4-DIFLUOROPHENYL)(4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)
    41698
    X7G
    CHEMBL3622959
    ZINC000169709013    		 1 C20 H22 N8 O InChI=1S/C20H22N8O/c1-13-
    15(9-27-11-17(29)12-27)10
    -28(25-13)19-5-6-21-20(24
    -19)23-16-3-4-18-14(7-16)
    8-22-26(18)2/h3-8,10,17,2
    9H,9,11-12H2,1-2H3,(H,21,
    23,24);
    FFTGDASJRVPWKO-UHFFFAOYSA-N    		 Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)cnn4C)C
    N5CC(C5)O; n1c(nc(cc1)n2nc(c(c2)CN3CC(O)
    C3)C)Nc5cc4cnn(c4cc5)C; Cn1ncc2cc(Nc3ncc
    c(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12    		 1-[(3-methyl-1-{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol
    41699
    X7H
    CHEMBL5287201    		 2 C29 H38 Cl N3 O8 S InChI=1S/C29H38ClN3O8S/c1
    -19(2)16-33(42(37,38)22-1
    0-8-21(9-11-22)31-27(35)1
    5-30)17-25(34)24(14-20-6-
    4-3-5-7-20)32-29(36)41-26
    -18-40-28-23(26)12-13-39-
    28/h3-11,19,23-26,28,34H,
    12-18H2,1-2H3,(H,31,35)(H
    ,32,36)/t23-,24-,25+,26-,
    28+/m0/s1;
    WHBOWVZTONSXMQ-NLMMERCGSA-N    		 ClCC(=O)Nc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(
    O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12; CC(C)
    CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2C
    O[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)
    NC(=O)CCl; CC(C)CN(C[C@@H](O)[C@H](Cc1cc
    ccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S
    ](=O)(=O)c4ccc(NC(=O)CCl)cc4; CC(C)CN(C[
    CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3
    OCC[CH]23)[S](=O)(=O)c4ccc(NC(=O)CCl)cc4
    ; CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2
    CCO3)O)S(=O)(=O)c4ccc(cc4)NC(=O)CCl    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[4-(2-chloroacetamido)benzene-1-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
    41700
    X7I    		 1 C23 H23 N7 O5 InChI=1S/C23H23N7O5/c31-1
    8-16(10-34-23(33)25-6-5-1
    3-9-26-15-4-2-1-3-14(13)1
    5)35-22(19(18)32)30-12-27
    -17-20-24-7-8-29(20)11-28
    -21(17)30/h1-4,7-9,11-12,
    16,18-19,22,26,31-32H,5-6
    ,10H2,(H,25,33)/t16-,18-,
    19-,22-/m1/s1;
    PDQVMZAZVYVBOK-WGQQHEPDSA-N    		 c1ccc2c(c1)c(c[nH]2)CCNC(=O)OCC3C(C(C(O3
    )n4cnc5c4ncn6c5ncc6)O)O; c1ccc2c(c1)c(c[
    nH]2)CCNC(=O)OC[C@@H]3[C@H]([C@H]([C@@H]
    (O3)n4cnc5c4ncn6c5ncc6)O)O; O[CH]1[CH](O
    )[CH](O[CH]1COC(=O)NCCc2c[nH]c3ccccc23)n
    4cnc5c6nccn6cnc45; O[C@H]1[C@@H](O)[C@@H
    ](O[C@@H]1COC(=O)NCCc2c[nH]c3ccccc23)n4c
    nc5c6nccn6cnc45    		 [(2~{R},3~{S},4~{R},5~{R})-5-imidazo[2,1-f]purin-3-yl-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate
    41701
    X7J    		 2 C31 H39 N3 O3 S InChI=1S/C31H39N3O3S/c1-3
    1(2,3)37-30(36)34-27(20-2
    4-12-6-4-7-13-24)23-38-28
    (21-25-14-8-5-9-15-25)29(
    35)33-19-11-17-26-16-10-1
    8-32-22-26/h4-10,12-16,18
    ,22,27-28H,11,17,19-21,23
    H2,1-3H3,(H,33,35)(H,34,3
    6)/t27-,28-/m1/s1;
    BOLACONGUVQQHM-VSGBNLITSA-N    		 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=
    O)NCCCc2cccnc2)Cc3ccccc3; CC(C)(C)OC(=O)
    N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2ccc
    nc2)Cc3ccccc3; CC(C)(C)OC(=O)NC(Cc1ccccc
    1)CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3; C(C(C
    c1ccccc1)NC(OC(C)(C)C)=O)SC(C(NCCCc2cncc
    c2)=O)Cc3ccccc3; CC(C)(C)OC(=O)N[C@H](Cc
    1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCCCc3ccc
    nc3    		 tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    41702
    X7L    		 1 C27 H35 F N4 O3 S2 InChI=1S/C27H35FN4O3S2/c1
    -32(2)24-10-6-5-9-22(24)2
    9-19-11-14-26(21(28)15-19
    )37(33,34)31-27-30-23-13-
    12-20(16-25(23)36-27)35-1
    7-18-7-3-4-8-18/h11-16,18
    ,22,24,29H,3-10,17H2,1-2H
    3,(H,30,31)/t22-,24-/m0/s
    1;
    DYROPBGPVFEZHO-UPVQGACJSA-N    		 CN(C)[C@H]1CCCC[C@@H]1Nc2ccc(c(c2)F)S(=O
    )(=O)Nc3nc4ccc(cc4s3)OCC5CCCC5; CN(C)[CH
    ]1CCCC[CH]1Nc2ccc(c(F)c2)[S](=O)(=O)Nc3s
    c4cc(OCC5CCCC5)ccc4n3; CN(C)C1CCCCC1Nc1c
    cc(c(F)c1)S(=O)(=O)Nc1nc2ccc(cc2s1)OCC1C
    CCC1; CN(C)[C@H]1CCCC[C@@H]1Nc2ccc(c(F)c
    2)[S](=O)(=O)Nc3sc4cc(OCC5CCCC5)ccc4n3;
    CN(C)C1CCCCC1Nc2ccc(c(c2)F)S(=O)(=O)Nc3n
    c4ccc(cc4s3)OCC5CCCC5    		 N-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-{[(1S,2S)-2-(dimethylamino)cyclohexyl]amino}-2-fluorobenzene-1-sulfonamide
    41703
    X7M    		 1 C31 H39 N3 O3 S InChI=1S/C31H39N3O3S/c1-3
    1(2,3)37-30(36)34-27(20-2
    4-12-6-4-7-13-24)23-38-28
    (21-25-14-8-5-9-15-25)29(
    35)33-19-11-17-26-16-10-1
    8-32-22-26/h4-10,12-16,18
    ,22,27-28H,11,17,19-21,23
    H2,1-3H3,(H,33,35)(H,34,3
    6)/t27-,28-/m0/s1;
    BOLACONGUVQQHM-NSOVKSMOSA-N    		 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=
    O)NCCCc2cccnc2)Cc3ccccc3; C(C(C(=O)NCCCc
    1cnccc1)SCC(Cc2ccccc2)NC(=O)OC(C)(C)C)c3
    ccccc3; CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(C
    c2ccccc2)C(=O)NCCCc3cccnc3; CC(C)(C)OC(=
    O)N[C@H](CS[C@@H](Cc1ccccc1)C(=O)NCCCc2c
    ccnc2)Cc3ccccc3; CC(C)(C)OC(=O)N[C@@H](C
    c1ccccc1)CS[C@@H](Cc2ccccc2)C(=O)NCCCc3c
    ccnc3    		 tert-butyl [(2S)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    41704
    X7N
    CHEMBL2133556
    ZINC000020224140    		 4 C26 H28 F3 N3 O2 InChI=1S/C26H28F3N3O2/c1-
    19-23(25(33)30-22-10-5-9-
    21(17-22)26(27,28)29)18-2
    4(20-7-3-2-4-8-20)32(19)1
    2-6-11-31-13-15-34-16-14-
    31/h2-5,7-10,17-18H,6,11-
    16H2,1H3,(H,30,33);
    NCZYSQOTAYFTNM-UHFFFAOYSA-N    		 Cc1n(CCCN2CCOCC2)c(cc1C(=O)Nc3cccc(c3)C(
    F)(F)F)c4ccccc4; FC(F)(F)c1cc(ccc1)NC(=O
    )c1cc(c2ccccc2)n(CCCN2CCOCC2)c1C; Cc1c(c
    c(n1CCCN2CCOCC2)c3ccccc3)C(=O)Nc4cccc(c4
    )C(F)(F)F    		 2-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
    41705
    X7O
    DB03184
    ZINC000033821558    		 0 C6 H12 N2 O2 InChI=1S/C6H12N2O2/c1-3-2
    -4(7)8-5(3)6(9)10/h3-5,8H
    ,2,7H2,1H3,(H,9,10)/t3-,4
    -,5-/m1/s1;
    ZELPFFKOULVLMW-UOWFLXDJSA-N    		 C[CH]1C[CH](N)N[CH]1C(O)=O; C[C@@H]1C[C@
    @H](N[C@H]1C(=O)O)N; CC1CC(NC1C(=O)O)N;
    C[C@@H]1C[C@H](N)N[C@H]1C(O)=O; O=C(O)C1
    NC(N)CC1C    		 5-AMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID
    41706
    X7P    		 1 C31 H39 N3 O3 S InChI=1S/C31H39N3O3S/c1-3
    1(2,3)37-30(36)34-27(20-2
    4-12-6-4-7-13-24)23-38-28
    (21-25-14-8-5-9-15-25)29(
    35)33-19-11-17-26-16-10-1
    8-32-22-26/h4-10,12-16,18
    ,22,27-28H,11,17,19-21,23
    H2,1-3H3,(H,33,35)(H,34,3
    6)/t27-,28+/m1/s1;
    BOLACONGUVQQHM-IZLXSDGUSA-N    		 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=
    O)NCCCc2cccnc2)Cc3ccccc3; CC(C)(C)OC(=O)
    NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCCc3cc
    cnc3; CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1
    ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3; CC(C
    )(C)OC(=O)N[C@H](Cc1ccccc1)CS[C@@H](Cc2c
    cccc2)C(=O)NCCCc3cccnc3; C(SC(C(NCCCc1cn
    ccc1)=O)Cc2ccccc2)C(Cc3ccccc3)NC(OC(C)(C
    )C)=O    		 tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    41707
    X7R
    CHEMBL5094715    		 1 C25 H29 Cl2 F N2 O4 S InChI=1S/C25H29Cl2FN2O4S/
    c1-15(18-9-19(26)11-20(27
    )10-18)30-7-5-16(6-8-30)1
    4-34-24-13-23(28)22(12-21
    (24)17-3-4-17)25(31)29-35
    (2,32)33/h9-13,15-17H,3-8
    ,14H2,1-2H3,(H,29,31)/t15
    -/m0/s1;
    SXOAHIZWCZOILH-HNNXBMFYSA-N    		 CC(c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(cc2
    C2CC2)C(=O)NS(C)(=O)=O)CC1; C[C@@H](c1cc
    (cc(c1)Cl)Cl)N2CCC(CC2)COc3cc(c(cc3C4CC4
    )C(=O)NS(=O)(=O)C)F; CC(c1cc(cc(c1)Cl)Cl
    )N2CCC(CC2)COc3cc(c(cc3C4CC4)C(=O)NS(=O)
    (=O)C)F; C[CH](N1CCC(CC1)COc2cc(F)c(cc2C
    3CC3)C(=O)N[S](C)(=O)=O)c4cc(Cl)cc(Cl)c4
    ; C[C@H](N1CCC(CC1)COc2cc(F)c(cc2C3CC3)C
    (=O)N[S](C)(=O)=O)c4cc(Cl)cc(Cl)c4    		 5-cyclopropyl-4-({1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl}methoxy)-2-fluoro-N-(methanesulfonyl)benzamide
    41708
    X7V
    CHEMBL5206501    		 1 C32 H27 N3 O3 InChI=1S/C32H27N3O3/c1-23
    (24-10-4-2-5-11-24)34-31(
    36)30(27-14-8-20-33-22-27
    )35(32(37)29-15-9-21-38-2
    9)28-18-16-26(17-19-28)25
    -12-6-3-7-13-25/h2-23,30H
    ,1H3,(H,34,36)/t23-,30+/m
    0/s1;
    RYGJIKURQDMMQZ-YUDQIZAISA-N    		 C[C@@H](c1ccccc1)NC(=O)[C@@H](c2cccnc2)N
    (c3ccc(cc3)c4ccccc4)C(=O)c5ccco5; CC(c1c
    cccc1)NC(=O)C(c2cccnc2)N(c3ccc(cc3)c4ccc
    cc4)C(=O)c5ccco5; c5(C(N(C(=O)c1ccco1)c3
    ccc(c2ccccc2)cc3)C(NC(C)c4ccccc4)=O)cncc
    c5; C[C@H](NC(=O)[C@H](N(C(=O)c1occc1)c2
    ccc(cc2)c3ccccc3)c4cccnc4)c5ccccc5; C[CH
    ](NC(=O)[CH](N(C(=O)c1occc1)c2ccc(cc2)c3
    ccccc3)c4cccnc4)c5ccccc5    		 N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]furan-2-carboxamide
    41709
    X7W    		 1 C25 H26 Cl F4 N5 O2 S InChI=1S/C25H26ClF4N5O2S/
    c1-35(2)22-11-16(15-4-3-5
    -17(10-15)25(28,29)30)6-7
    -20(22)33-21-13-19(27)23(
    12-18(21)26)38(36,37)34-2
    4-8-9-31-14-32-24/h3-5,8-
    10,12-14,16,20,22,33H,6-7
    ,11H2,1-2H3,(H,31,32,34)/
    t16-,20-,22-/m0/s1;
    SIZNYQOMIBVCNQ-BUKVSMQUSA-N    		 O=S(=O)(Nc1ccncn1)c1cc(Cl)c(NC2CCC(CC2N(
    C)C)c2cccc(c2)C(F)(F)F)cc1F; CN(C)C1CC(C
    CC1Nc2cc(c(cc2Cl)S(=O)(=O)Nc3ccncn3)F)c4
    cccc(c4)C(F)(F)F; CN(C)[C@H]1C[C@H](CC[C
    @@H]1Nc2cc(c(cc2Cl)S(=O)(=O)Nc3ccncn3)F)
    c4cccc(c4)C(F)(F)F; CN(C)[C@H]1C[C@H](CC
    [C@@H]1Nc2cc(F)c(cc2Cl)[S](=O)(=O)Nc3ccn
    cn3)c4cccc(c4)C(F)(F)F; CN(C)[CH]1C[CH](
    CC[CH]1Nc2cc(F)c(cc2Cl)[S](=O)(=O)Nc3ccn
    cn3)c4cccc(c4)C(F)(F)F    		 5-chloro-4-({(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl}amino)-2-fluoro-N-(pyrimidin-4-yl)benzene-1-sulfonamide
    41710
    X7Y
    CHEMBL1673039
    ZINC000066066276    		 2 C25 H29 N7 O2 InChI=1S/C25H29N7O2/c1-29
    -11-13-32(14-12-29)17-9-1
    0-19(22(15-17)34-4)27-25-
    26-16-21-23(28-25)30(2)20
    -8-6-5-7-18(20)24(33)31(2
    1)3/h5-10,15-16H,11-14H2,
    1-4H3,(H,26,27,28);
    DDTPGANIPBKTNU-UHFFFAOYSA-N    		 COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c
    3n2)N5CCN(C)CC5; n3c(Nc2c(cc(N1CCN(C)CC1
    )cc2)OC)ncc4c3N(C)c5c(C(N4C)=O)cccc5; CN
    1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(c5c
    cccc5C(=O)N4C)C    		 2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
    41711
    X80    		 1 C27 H34 Cl F2 N3 O4 S InChI=1S/C27H34ClF2N3O4S/
    c1-33(2)24-10-6-5-9-23(24
    )31-18-11-12-26(22(30)13-
    18)38(35,36)32-27(34)19-1
    4-20(28)25(15-21(19)29)37
    -16-17-7-3-4-8-17/h11-15,
    17,23-24,31H,3-10,16H2,1-
    2H3,(H,32,34)/t23-,24-/m0
    /s1;
    ONUSAXHNRAIZSE-ZEQRLZLVSA-N    		 CN(C)C1CCCCC1Nc1ccc(c(F)c1)S(=O)(=O)NC(=
    O)c1cc(Cl)c(OCC2CCCC2)cc1F; CN(C)[C@H]1C
    CCC[C@@H]1Nc2ccc(c(c2)F)S(=O)(=O)NC(=O)c
    3cc(c(cc3F)OCC4CCCC4)Cl; CN(C)C1CCCCC1Nc
    2ccc(c(c2)F)S(=O)(=O)NC(=O)c3cc(c(cc3F)O
    CC4CCCC4)Cl; CN(C)[C@H]1CCCC[C@@H]1Nc2cc
    c(c(F)c2)[S](=O)(=O)NC(=O)c3cc(Cl)c(OCC4
    CCCC4)cc3F; CN(C)[CH]1CCCC[CH]1Nc2ccc(c(
    F)c2)[S](=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC
    4)cc3F    		 5-chloro-4-(cyclopentylmethoxy)-N-(4-{[(1S,2S)-2-(dimethylamino)cyclohexyl]amino}-2-fluorobenzene-1-sulfonyl)-2-fluorobenzamide
    41712
    X81    		 0 C39 H74 O8 P InChI=1S/C39H75O8P/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-27-29-31-33-38(40)45-
    35-37(36-46-48(42,43)44)4
    7-39(41)34-32-30-28-26-24
    -22-20-18-16-14-12-10-8-6
    -4-2/h18,20,37H,3-17,19,2
    1-36H2,1-2H3,(H2,42,43,44
    )/p-1/t37-/m1/s1;
    HHMKVXGZZUOMHM-DIPNUNPCSA-M    		 O=P([O-])(O)OCC(OC(=O)CCCCCCC/C=C/CCCCCC
    CC)COC(=O)CCCCCCCCCCCCCCCCC; CCCCCCCCCCC
    CCCCCCC(=O)OC[C@H](CO[P](O)([O-])=O)OC(=
    O)CCCCCCC\C=C\CCCCCCCC; CCCCCCCCCCCCCCCC
    CC(=O)OCC(COP(=O)(O)[O-])OC(=O)CCCCCCCC=
    CCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[C@H]
    (CO[P@@](=O)(O)[O-])OC(=O)CCCCCCCC=CCCCC
    CCCC; CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]
    (O)([O-])=O)OC(=O)CCCCCCCC=CCCCCCCCC    		 1-STEAROYL-2-OLEOYL-SN-GLYCERO-3-PHOSPHATE
    41713
    X83    		 1 C24 H41 F N4 O6 InChI=1S/C24H41FN4O6/c1-1
    3(25)10-11-16(18(30)21(32
    )26-5)27-20(31)17-15-9-7-
    8-14(15)12-29(17)22(33)19
    (24(2,3)4)28-23(34)35-6/h
    13-19,30H,7-12H2,1-6H3,(H
    ,26,32)(H,27,31)(H,28,34)
    /t13-,14+,15+,16+,17+,18-
    ,19-/m1/s1;
    RMJXELKXXMTVDO-JXBLTTDBSA-N    		 C[C@H](CC[C@@H]([C@H](C(=O)NC)O)NC(=O)[C
    @@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](C(C)(C
    )C)NC(=O)OC)F; CNC(=O)[CH](O)[CH](CC[CH]
    (C)F)NC(=O)[CH]1[CH]2CCC[CH]2CN1C(=O)[CH
    ](NC(=O)OC)C(C)(C)C; CC(CCC(C(C(=O)NC)O)
    NC(=O)C1C2CCCC2CN1C(=O)C(C(C)(C)C)NC(=O)
    OC)F; CNC(=O)C(O)C(CCC(C)F)NC(=O)C1C2CCC
    C2CN1C(=O)C(NC(=O)OC)C(C)(C)C; CNC(=O)[C
    @H](O)[C@H](CC[C@@H](C)F)NC(=O)[C@@H]1[C
    @H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OC)C(C
    )(C)C    		 methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
    41714
    X84
    ZINC000095920786    		 1 C16 H19 N5 O4 InChI=1S/C16H19N5O4/c17-1
    6(23)12-7-15(21(24)25)14(
    19-5-2-6-22)8-13(12)20-10
    -11-3-1-4-18-9-11/h1,3-4,
    7-9,19-20,22H,2,5-6,10H2,
    (H2,17,23);
    IFKSVNMHRIABRM-UHFFFAOYSA-N    		 NC(=O)c1cc(c(NCCCO)cc1NCc2cccnc2)[N+]([O
    -])=O; [O-][N+](=O)c2c(NCCCO)cc(NCc1cccn
    c1)c(C(=O)N)c2; c1cc(cnc1)CNc2cc(c(cc2C(
    =O)N)[N+](=O)[O-])NCCCO    		 4-[(3-hydroxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
    41715
    X85
    ZINC000095920785    		 1 C20 H26 N6 O4 InChI=1S/C20H26N6O4/c21-2
    0(27)16-11-19(26(28)29)18
    (23-5-2-6-25-7-9-30-10-8-
    25)12-17(16)24-14-15-3-1-
    4-22-13-15/h1,3-4,11-13,2
    3-24H,2,5-10,14H2,(H2,21,
    27);
    CJWWRAGBHVIPTP-UHFFFAOYSA-N    		 c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-
    ])NCCCN3CCOCC3; NC(=O)c1cc(c(NCCCN2CCOCC
    2)cc1NCc3cccnc3)[N+]([O-])=O; [O-][N+](=
    O)c2cc(C(=O)N)c(NCc1cccnc1)cc2NCCCN3CCOC
    C3    		 4-{[3-(morpholin-4-yl)propyl]amino}-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
    41716
    X86
    ZINC000095921343    		 1 C17 H21 N5 O4 InChI=1S/C17H21N5O4/c1-26
    -7-3-6-20-15-9-14(21-11-1
    2-4-2-5-19-10-12)13(17(18
    )23)8-16(15)22(24)25/h2,4
    -5,8-10,20-21H,3,6-7,11H2
    ,1H3,(H2,18,23);
    IRKLIGPGIXNXTP-UHFFFAOYSA-N    		 COCCCNc1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2
    cccnc2; [O-][N+](=O)c2c(NCCCOC)cc(NCc1cc
    cnc1)c(C(=O)N)c2; COCCCNc1cc(NCc2cccnc2)
    c(cc1[N+]([O-])=O)C(N)=O    		 4-[(3-methoxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
    41717
    X87
    ZINC000095920784    		 1 C16 H20 N6 O3 InChI=1S/C16H20N6O3/c17-4
    -2-6-20-14-8-13(21-10-11-
    3-1-5-19-9-11)12(16(18)23
    )7-15(14)22(24)25/h1,3,5,
    7-9,20-21H,2,4,6,10,17H2,
    (H2,18,23);
    RAPSXQPDFJOVLN-UHFFFAOYSA-N    		 NCCCNc1cc(NCc2cccnc2)c(cc1[N+]([O-])=O)C
    (N)=O; c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+]
    (=O)[O-])NCCCN; [O-][N+](=O)c2c(NCCCN)cc
    (NCc1cccnc1)c(C(=O)N)c2    		 4-[(3-aminopropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
    41718
    X88
    CHEMBL2137768    		 1 C12 H11 N5 O3 InChI=1S/C12H11N5O3/c13-1
    2(18)10-5-9(17(19)20)1-2-
    11(10)16-7-8-6-14-3-4-15-
    8/h1-6,16H,7H2,(H2,13,18);
    PNGOOMNEARANOE-UHFFFAOYSA-N    		 c1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2cnccn2
    ; [O-][N+](=O)c2ccc(NCc1nccnc1)c(C(=O)N)
    c2; NC(=O)c1cc(ccc1NCc2cnccn2)[N+]([O-])
    =O    		 5-nitro-2-[(pyrazin-2-ylmethyl)amino]benzamide
    41719
    X89
    CHEMBL368348
    ZINC000000896740    		 1 C18 H14 Cl4 N2 O InChI=1S/C18H14Cl4N2O/c19
    -13-2-1-12(16(21)7-13)10-
    25-18(9-24-6-5-23-11-24)1
    5-4-3-14(20)8-17(15)22/h1
    -8,11,18H,9-10H2/t18-/m0/
    s1;
    BYBLEWFAAKGYCD-SFHVURJKSA-N    		 Clc1ccc(CO[C@@H](Cn2ccnc2)c3ccc(Cl)cc3Cl
    )c(Cl)c1; Clc1ccc(CO[CH](Cn2ccnc2)c3ccc(
    Cl)cc3Cl)c(Cl)c1; c1cc(c(cc1Cl)Cl)COC(Cn
    2ccnc2)c3ccc(cc3Cl)Cl; c1cc(c(cc1Cl)Cl)C
    O[C@@H](Cn2ccnc2)c3ccc(cc3Cl)Cl; Clc1ccc
    (c(Cl)c1)C(OCc2ccc(Cl)cc2Cl)Cn3ccnc3    		 1-[(2R)-2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
    41720
    X8A
    ZINC000206367263    		 5 C14 H30 B N2 O5 InChI=1S/C14H30BN2O5/c1-1
    6-14(13(18)19,7-3-4-9-15(
    20,21)22)8-12-17-10-5-2-6
    -11-17/h16,20-22H,2-12H2,
    1H3,(H,18,19)/q-1/t14-/m1
    /s1;
    XUSDRKPOXSYXRQ-CQSZACIVSA-N    		 CN[C@](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O)=
    O; O=C(O)C(NC)(CCN1CCCCC1)CCCC[B-](O)(O)
    O; CN[C](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O
    )=O; [B-](CCCC[C@@](CCN1CCCCC1)(C(=O)O)N
    C)(O)(O)O; [B-](CCCCC(CCN1CCCCC1)(C(=O)O
    )NC)(O)(O)O    		 [(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
    41721
    X8B    		 2 C14 H15 N2 O7 P InChI=1S/C14H15N2O7P/c1-7
    -13(17)11(10(5-16-7)6-23-
    24(20,21)22)3-8-2-9(14(18
    )19)4-12(8)15/h3-5,15,17H
    ,2,6H2,1H3,(H,18,19)(H2,2
    0,21,22)/b8-3+,15-12+;
    NSAJRPMHFRLIPA-LEGHTLSWSA-N    		 [H]\N=C\1/C=C(C/C1=C\c2c(cnc(c2O)C)COP(=
    O)(O)O)C(=O)O; Cc1ncc(CO[P](O)(O)=O)c(C=
    C2CC(=CC2=N)C(O)=O)c1O; Oc1c(\C=C2/CC(=C
    C2=N)C(=O)O)c(cnc1C)COP(=O)(O)O; Cc1c(c(
    c(cn1)COP(=O)(O)O)C=C2CC(=CC2=N)C(=O)O)O
    ; Cc1ncc(CO[P](O)(O)=O)c(/C=C/2CC(=CC/2=
    N)C(O)=O)c1O    		 (3E,4E)-4-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-iminocyclopent-1-ene-1-carboxylic acid;
    3-Amino-4-fluorocyclopentenecarboxylic Acid
    41722
    X8D
    CHEMBL487274
    ZINC000045498142    		 1 C11 H9 N3 O InChI=1S/C11H9N3O/c1-7-6-
    10-12-13-11(15)14(10)9-5-
    3-2-4-8(7)9/h2-6H,1H3,(H,
    13,15);
    VPUMZLVLKCMKFQ-UHFFFAOYSA-N    		 CC1=CC2=NNC(=O)N2c3c1cccc3; CC1=CC2=NNC(
    =O)N2c3ccccc13; O=C1N2c3c(C(=CC2=NN1)C)c
    ccc3    		 5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE
    41723
    X8E
    CHEMBL1223458
    ZINC000038527076    		 1 C16 H12 N4 O InChI=1S/C16H12N4O/c1-10-
    8-15-18-19-16(21)20(15)14
    -9-12(2-3-13(10)14)11-4-6
    -17-7-5-11/h2-9H,1H3,(H,1
    9,21);
    PKZCGWBROCHAKF-UHFFFAOYSA-N    		 CC1=CC2=NNC(=O)N2c3c1ccc(c3)c4ccncc4; O=
    C1N2c4c(C(=CC2=NN1)C)ccc(c3ccncc3)c4; CC
    1=CC2=NNC(=O)N2c3cc(ccc13)c4ccncc4    		 5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE
    41724
    X8F    		 1 C24 H41 F N4 O6 InChI=1S/C24H41FN4O6/c1-1
    3(25)10-11-16(18(30)21(32
    )26-5)27-20(31)17-15-9-7-
    8-14(15)12-29(17)22(33)19
    (24(2,3)4)28-23(34)35-6/h
    13-19,30H,7-12H2,1-6H3,(H
    ,26,32)(H,27,31)(H,28,34)
    /t13-,14-,15-,16-,17-,18+
    ,19+/m0/s1;
    RMJXELKXXMTVDO-UYYZUGKPSA-N    		 CNC(=O)[CH](O)[CH](CC[CH](C)F)NC(=O)[CH]
    1[CH]2CCC[CH]2CN1C(=O)[CH](NC(=O)OC)C(C)
    (C)C; CNC(=O)[C@H](O)[C@H](CC[C@H](C)F)N
    C(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H
    ](NC(=O)OC)C(C)(C)C; C[C@@H](CC[C@@H]([C
    @H](C(=O)NC)O)NC(=O)[C@@H]1[C@H]2CCC[C@H
    ]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OC)F; CC(
    CCC(C(C(=O)NC)O)NC(=O)C1C2CCCC2CN1C(=O)C
    (C(C)(C)C)NC(=O)OC)F; CNC(=O)C(O)C(CCC(C
    )F)NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)OC)C(C
    )(C)C    		 methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
    41725
    X8G
    CHEMBL3622961
    ZINC000169709014    		 2 C20 H21 Cl N8 O InChI=1S/C20H21ClN8O/c1-1
    2-13(8-28-10-15(30)11-28)
    9-29(25-12)18-5-6-22-20(2
    4-18)23-14-3-4-17-16(7-14
    )19(21)26-27(17)2/h3-7,9,
    15,30H,8,10-11H2,1-2H3,(H
    ,22,23,24);
    UCXIKENKSBLXSM-UHFFFAOYSA-N    		 Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(nn4C)
    Cl)CN5CC(C5)O; Cn1nc(Cl)c2cc(Nc3nccc(n3)
    n4cc(CN5CC(O)C5)c(C)n4)ccc12; Clc5nn(c1c
    5cc(cc1)Nc2nccc(n2)n3nc(c(c3)CN4CC(O)C4)
    C)C    		 1-[(1-{2-[(3-chloro-1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
    41726
    X8H    		 1 C14 H19 N2 O7 P InChI=1S/C14H19N2O7P/c1-7
    -13(17)11(10(5-16-7)6-23-
    24(20,21)22)3-8-2-9(14(18
    )19)4-12(8)15/h5,8-9,15,1
    7H,2-4,6H2,1H3,(H,18,19)(
    H2,20,21,22)/b15-12-/t8-,
    9+/m0/s1;
    CTOWFYUCLIAQOJ-XPIHRMQRSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C[CH]2C[CH](CC2=N
    )C(O)=O)c1O; Cc1ncc(CO[P](O)(O)=O)c(C[C@
    @H]2C[C@H](CC2=N)C(O)=O)c1O; Cc1c(c(c(cn
    1)COP(=O)(O)O)C[C@@H]2C[C@H](CC2=N)C(=O)
    O)O; Oc1c(CC2CC(CC2=N)C(=O)O)c(cnc1C)COP
    (=O)(O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CC2CC
    (CC2=N)C(=O)O)O    		 (1R,3S,4Z)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid
    41727
    X8I
    ZINC000058651001    		 1 C17 H13 N3 O2 InChI=1S/C17H13N3O2/c1-10
    -7-16-18-19-17(22)20(16)1
    5-6-5-12(9-14(10)15)11-3-
    2-4-13(21)8-11/h2-9,21H,1
    H3,(H,19,22);
    UWWPFTOELGGCIL-UHFFFAOYSA-N    		 CC1=CC2=NNC(=O)N2c3c1cc(cc3)c4cccc(c4)O;
    O=C1N2c4c(C(=CC2=NN1)C)cc(c3cccc(O)c3)c
    c4; CC1=CC2=NNC(=O)N2c3ccc(cc13)c4cccc(O
    )c4    		 7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
    41728
    X8J
    CHEMBL4634326    		 2 C26 H31 N7 O2 InChI=1S/C26H31N7O2/c1-5-
    33-22-17-27-26(29-24(22)3
    1(3)21-9-7-6-8-19(21)25(3
    3)34)28-20-11-10-18(16-23
    (20)35-4)32-14-12-30(2)13
    -15-32/h6-11,16-17H,5,12-
    15H2,1-4H3,(H,27,28,29);
    REPCEIPSIPNRSG-UHFFFAOYSA-N    		 CCN1c2cnc(nc2N(c3ccccc3C1=O)C)Nc4ccc(cc4
    OC)N5CCN(CC5)C; n3c(Nc2c(cc(N1CCN(C)CC1)
    cc2)OC)ncc4c3N(C)c5c(C(N4CC)=O)cccc5; CC
    N1C(=O)c2ccccc2N(C)c3nc(Nc4ccc(cc4OC)N5C
    CN(C)CC5)ncc13    		 5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
    41729
    X8K    		 1 C25 H20 N4 O2 InChI=1S/C25H20N4O2/c26-1
    5-18-1-3-20(4-2-18)23-16-
    27-24-10-9-22(17-29(23)24
    )19-5-7-21(8-6-19)25(30)2
    8-11-13-31-14-12-28/h1-10
    ,16-17H,11-14H2;
    FWRFPHJSGLYXTD-UHFFFAOYSA-N    		 c1cc(ccc1C#N)c2cnc3n2cc(cc3)c4ccc(cc4)C(
    =O)N5CCOCC5; O=C(N1CCOCC1)c2ccc(cc2)c3cc
    c4ncc(n4c3)c5ccc(cc5)C#N    		 4-[6-(4-morpholin-4-ylcarbonylphenyl)imidazo[1,2-a]pyridin-3-yl]benzenecarbonitrile
    41730
    X8L    		 1 C6 H10 O6 InChI=1S/C6H10O6/c7-1-2(8
    )5-3(9)4(10)6(11)12-5/h2-
    5,7-10H,1H2/t2-,3+,4-,5+/
    m0/s1;
    SXZYCXMUPBBULW-SKNVOMKLSA-N    		 C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)
    O)O)O; OC[C@H](O)[C@H]1OC(=O)[C@@H](O)[C
    @H]1O; OC[CH](O)[CH]1OC(=O)[CH](O)[CH]1O
    ; C(C(C1C(C(C(=O)O1)O)O)O)O    		 L-gulono-1,4-lactone;
    (3S,4R,5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-one;
    L-gulonolactone
    41731
    X8M
    ZINC000253476026    		 3 C20 H30 N O3 InChI=1S/C20H30NO3/c1-14(
    2)21(3)16-9-10-17(21)12-1
    8(11-16)24-20(23)19(13-22
    )15-7-5-4-6-8-15/h4-8,14,
    16-19,22H,9-13H2,1-3H3/q+
    1/t16-,17+,18+,19-,21-/m0
    /s1;
    OEXHQOGQTVQTAT-KKKDIUQISA-N    		 CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)c3cccc
    c3)C; CC(C)[N+]1([C@H]2CC[C@@H]1CC(C2)OC
    (=O)[C@@H](CO)c3ccccc3)C; CC(C)[N+]1(C)[
    CH]2CC[CH]1C[CH](C2)OC(=O)[CH](CO)c3cccc
    c3; CC(C)[N@@+]1(C)[C@H]2CC[C@@H]1C[C@@H
    ](C2)OC(=O)[C@@H](CO)c3ccccc3; O=C(OC2CC
    1[N+](C)(C(CC1)C2)C(C)C)C(c3ccccc3)CO    		 IPRATROPIUM;
    (3-ENDO,8-ANTI)-3-{[(2R)-3-HYDROXY-2-PHENYLPROPANOYL]OXY}-8-METHYL-8-(1-METHYLETHYL)-8-AZONIABICYCLO[3.2.1]OCTANE
    41732
    X8N    		 2 C19 H18 Cl N5 O4 InChI=1S/C19H18ClN5O4/c1-
    11(18(27)28)29-16(17(26)2
    1-19-22-24-25-23-19)9-12-
    5-7-13(8-6-12)14-3-2-4-15
    (20)10-14/h2-8,10-11,16H,
    9H2,1H3,(H,27,28)(H2,21,2
    2,23,24,25,26)/t11-,16-/m
    0/s1;
    YSQNVTHQOQFUOS-ZBEGNZNMSA-N    		 CC(C(=O)O)OC(Cc1ccc(cc1)c2cccc(c2)Cl)C(=
    O)Nc3[nH]nnn3; O=C(Nc1nnn[NH]1)C(Cc1ccc(
    cc1)c1cccc(Cl)c1)OC(C)C(=O)O; C[C@@H](C(
    =O)O)O[C@@H](Cc1ccc(cc1)c2cccc(c2)Cl)C(=
    O)Nc3[nH]nnn3; C[C@H](O[C@@H](Cc1ccc(cc1
    )c2cccc(Cl)c2)C(=O)Nc3[nH]nnn3)C(O)=O; C
    [CH](O[CH](Cc1ccc(cc1)c2cccc(Cl)c2)C(=O)
    Nc3[nH]nnn3)C(O)=O    		 (2S)-2-({(2S)-3-(3'-chloro[1,1'-biphenyl]-4-yl)-1-oxo-1-[(1H-tetrazol-5-yl)amino]propan-2-yl}oxy)propanoic acid
    41733
    X8O    		 1 C20 H17 N5 O2 InChI=1S/C20H17N5O2/c1-25
    -11-14(13-8-9-22-18(13)20
    (25)27)12-6-7-17(23-10-12
    )19(26)24-16-5-3-2-4-15(1
    6)21/h2-11,22H,21H2,1H3,(
    H,24,26);
    AGOAHNRRDZMCMM-UHFFFAOYSA-N    		 CN1C=C(c2ccc(nc2)C(=O)Nc3ccccc3N)c4cc[nH
    ]c4C1=O; CN1C=C(c2cc[nH]c2C1=O)c3ccc(nc3
    )C(=O)Nc4ccccc4N    		 ~{N}-(2-aminophenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide
    41734
    X8P    		 1 C58 H62 N8 O3 Ru S InChI=1S/C31H39N3O3S.C15H
    11N3.C12H12N2.Ru/c1-31(2,
    3)37-30(36)34-27(20-24-12
    -6-4-7-13-24)23-38-28(21-
    25-14-8-5-9-15-25)29(35)3
    3-19-11-17-26-16-10-18-32
    -22-26;1-3-10-16-12(6-1)1
    4-8-5-9-15(18-14)13-7-2-4
    -11-17-13;1-9-5-3-7-11(13
    -9)12-8-4-6-10(2)14-12;/h
    4-10,12-16,18,22,27-28H,1
    1,17,19-21,23H2,1-3H3,(H,
    33,35)(H,34,36);1-11H;3-8
    H,1-2H3;/t27-,28+;;;/m0..
    ./s1;
    FVGJXMAFINABIT-VKKDUPNPSA-N    		 CC1=CC=CC2=[N]1[Ru]34([N]5=C(C=CC=C5)C6=
    [N]3C(=CC=C6)C7=CC=CC=[N]47)([N]8=C2C=CC
    =C8C)[N]9=CC=CC(=C9)CCCNC(=O)C(Cc1ccccc1
    )SCC(Cc1ccccc1)NC(=O)OC(C)(C)C; [Ru].Cc1
    cccc(n1)c2cccc(C)n2.CC(C)(C)OC(=O)N[C@H]
    (CS[C@H](Cc3ccccc3)C(=O)NCCCc4cccnc4)Cc5
    ccccc5.c6ccc(nc6)c7cccc(n7)c8ccccn8; [Ru
    ].Cc1cccc(n1)c2cccc(C)n2.CC(C)(C)OC(=O)N
    [CH](CS[CH](Cc3ccccc3)C(=O)NCCCc4cccnc4)
    Cc5ccccc5.c6ccc(nc6)c7cccc(n7)c8ccccn8;
    C(C(Cc1ccccc1)NC(OC(C)(C)C)=O)SC(Cc2cccc
    c2)C(NCCCc3cn(ccc3)[Ru]68%11(n4c(cccc4c5
    n6cccc5)c7ccccn78)n9c(cccc9C)c%10cccc(n%
    10%11)C)=O; CC1=CC=CC2=[N]1[Ru]34([N]5=C
    (C=CC=C5)C6=[N]3C(=CC=C6)C7=CC=CC=[N]47)
    ([N]8=C2C=CC=C8C)[N]9=CC=CC(=C9)CCCNC(=O
    )[C@@H](Cc1ccccc1)SC[C@H](Cc1ccccc1)NC(=
    O)OC(C)(C)C    		 (tert-butyl {1-[(1-oxo-3-phenyl-1-{[3-(pyridin-3-yl-kappaN)prop-1-en-1-yl]amino}propan-2-yl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium
    41735
    X8Q    		 1 C12 H17 N2 O4 P InChI=1S/C12H17N2O4P/c1-1
    4(2)7-6-9-8-13-10-4-3-5-1
    1(12(9)10)18-19(15,16)17/
    h3-5,8,13H,6-7H2,1-2H3,(H
    2,15,16,17);
    QVDSEJDULKLHCG-UHFFFAOYSA-N    		 CN(C)CCc1c[nH]c2cccc(O[P](O)(O)=O)c12; C
    N(C)CCc1c[nH]c2c1c(ccc2)OP(=O)(O)O    		 [3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-yl] dihydrogen phosphate
    41736
    X8R    		 0 C10 H16 N2 O2 InChI=1S/C10H16N2O2/c1-6(
    13)11-7-2-9-4-8(11)5-10(3
    -7)12(9)14/h7-10,14H,2-5H
    2,1H3/t7-,8+,9-,10+;
    IZZBRXSOGCMQBC-YNFQOJQRSA-N    		 CC(=O)N1C2CC3CC1CC(C2)N3O 1-[(1r,3r,5r,7r)-6-hydroxy-2,6-diazatricyclo[3.3.1.1~3,7~]decan-2-yl]ethan-1-one
    41737
    X8S    		 1 C50 H54 N8 O3 Ru S InChI=1S/C23H31N3O3S.C15H
    11N3.C12H12N2.Ru/c1-23(2,
    3)29-22(28)26-20(14-18-8-
    5-4-6-9-18)17-30-13-11-21
    (27)25-16-19-10-7-12-24-1
    5-19;1-3-10-16-12(6-1)14-
    8-5-9-15(18-14)13-7-2-4-1
    1-17-13;1-9-5-3-7-11(13-9
    )12-8-4-6-10(2)14-12;/h4-
    10,12,15,20H,11,13-14,16-
    17H2,1-3H3,(H,25,27)(H,26
    ,28);1-11H;3-8H,1-2H3;/t2
    0-;;;/m1.../s1;
    VDKTVIRKVDYNFG-BOPOOPDGSA-N    		 CC1=CC=CC2=[N]1[Ru]34([N]5=CC=CC=C5C6=[N
    ]3C(=CC=C6)C7=CC=CC=[N]47)([N]8=C2C=CC=C
    8C)[N]9=CC(=CC=C9)CNC(=O)CCSCC(Cc1ccccc1
    )NC(=O)OC(C)(C)C; [Ru].Cc1cccc(n1)c2cccc
    (C)n2.CC(C)(C)OC(=O)N[C@@H](CSCCC(=O)NCc
    3cccnc3)Cc4ccccc4.c5ccc(nc5)c6cccc(n6)c7
    ccccn7; C(CSCCC(NCc1cn(ccc1)[Ru]369(n4c(
    cccc4c2ccccn23)c5ccccn56)n7c(cccc7C)c8cc
    cc(n89)C)=O)(Cc%10ccccc%10)NC(=O)OC(C)(C
    )C; [Ru].Cc1cccc(n1)c2cccc(C)n2.CC(C)(C)
    OC(=O)N[CH](CSCCC(=O)NCc3cccnc3)Cc4ccccc
    4.c5ccc(nc5)c6cccc(n6)c7ccccn7; CC1=CC=C
    C2=[N]1[Ru]34([N]5=CC=CC=C5C6=[N]3C(=CC=
    C6)C7=CC=CC=[N]47)([N]8=C2C=CC=C8C)[N]9=
    CC(=CC=C9)CNC(=O)CCSC[C@@H](Cc1ccccc1)NC
    (=O)OC(C)(C)C    		 (tert-butyl {1-[(3-oxo-3-{[(pyridin-3-yl-kappaN)methyl]amino}propyl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium
    41738
    X8T    		 3 C21 H18 N4 O2 InChI=1S/C21H18N4O2/c1-25
    -12-16(15-10-11-23-19(15)
    21(25)27)13-6-8-14(9-7-13
    )20(26)24-18-5-3-2-4-17(1
    8)22/h2-12,23H,22H2,1H3,(
    H,24,26);
    JFWMIWHTKGVVSC-UHFFFAOYSA-N    		 CN1C=C(c2ccc(cc2)C(=O)Nc3ccccc3N)c4cc[nH
    ]c4C1=O; CN1C=C(c2cc[nH]c2C1=O)c3ccc(cc3
    )C(=O)Nc4ccccc4N    		 ~{N}-(2-aminophenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide
    41739
    X8U
    CHEMBL3400497
    ZINC000098209605    		 1 C31 H28 N4 O2 S2 InChI=1S/C31H28N4O2S2/c36
    -30(37)28-27(16-6-4-11-20
    -9-2-1-3-10-20)38-29(33-2
    8)22-18-17-21-12-8-14-24(
    23(21)19-22)34-35-31-32-2
    5-13-5-7-15-26(25)39-31/h
    1-3,5,7,9-10,13,15,17-19H
    ,4,6,8,11-12,14,16H2,(H,3
    2,35)(H,36,37)/b34-24+;
    KJRCRYVHSPWAIC-JGRMKTMXSA-N    		 OC(=O)c1nc(sc1CCCCc2ccccc2)c3ccc4CCC\C(=
    N/Nc5sc6ccccc6n5)c4c3; c1ccc(cc1)CCCCc2c
    (nc(s2)c3ccc4c(c3)C(=NNc5nc6ccccc6s5)CCC
    4)C(=O)O; OC(=O)c1nc(sc1CCCCc2ccccc2)c3c
    cc4CCCC(=NNc5sc6ccccc6n5)c4c3; O=C(O)c1n
    c(sc1CCCCc2ccccc2)c3ccc6c(c3)/C(=N/Nc4nc
    5ccccc5s4)CCC6; c1ccc(cc1)CCCCc2c(nc(s2)
    c3ccc4c(c3)/C(=N/Nc5nc6ccccc6s5)/CCC4)C(
    =O)O    		 2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid
    41740
    X8V
    CHEMBL4853880    		 0 C20 H17 N5 S InChI=1S/C20H17N5S/c21-19
    (22)12-3-1-11(2-4-12)17-7
    -8-18(26-17)16-9-13-5-6-1
    4(20(23)24)10-15(13)25-16
    /h1-10,25H,(H3,21,22)(H3,
    23,24);
    SLHMDSOFLPLMCD-UHFFFAOYSA-N    		 NC(=N)c1ccc(cc1)c2sc(cc2)c3[nH]c4cc(ccc4
    c3)C(N)=N; [N@H]=C(c1ccc(cc1)c2sc(cc2)c3
    nc4c(c3)ccc(/C(N)=N)c4)N; c1cc(ccc1c2ccc
    (s2)c3cc4ccc(cc4[nH]3)C(=N)N)C(=N)N; [H]
    /N=C(\c1ccc(cc1)c2ccc(s2)c3cc4ccc(cc4[nH
    ]3)/C(=N/[H])/N)/N    		 2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1H-indole-6-carboximidamide
    41741
    X8W    		 2 C15 H12 O5 InChI=1S/C15H12O5/c16-10-
    4-1-9(2-5-10)3-6-12(18)15
    -13(19)7-11(17)8-14(15)20
    /h1-8,16-17,19-20H;
    YQHMWTPYORBCMF-UHFFFAOYSA-N    		 Oc1ccc(cc1)\C=C/C(=O)c2c(O)cc(O)cc2O; O=
    C(c1c(O)cc(O)cc1O)\C=C\c2ccc(O)cc2; c1cc
    (ccc1C=CC(=O)c2c(cc(cc2O)O)O)O; Oc1ccc(c
    c1)C=CC(=O)c2c(O)cc(O)cc2O; c1cc(ccc1/C=
    C/C(=O)c2c(cc(cc2O)O)O)O    		 (2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one;
    NARINGENIN CHALCONE
    41742
    X8X    		 1 C6 H10 O6 InChI=1S/C6H10O6/c7-1-2(8
    )5-3(9)4(10)6(11)12-5/h2-
    5,7-10H,1H2/t2-,3-,4-,5+/
    m0/s1;
    SXZYCXMUPBBULW-NEEWWZBLSA-N    		 OC[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O;
    C([C@@H]([C@@H]1[C@H]([C@@H](C(=O)O1)O)
    O)O)O; OC[CH](O)[CH]1OC(=O)[CH](O)[CH]1O
    ; C(C(C1C(C(C(=O)O1)O)O)O)O    		 L-galactono-1,4-lactone;
    (3S,4S,5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-one;
    gamma-L-galactonolactone
    41743
    X8Y
    CHEMBL5179221    		 2 C19 H30 N6 O7 InChI=1S/C19H30N6O7/c20-2
    4-23-12-5-6-13(15(9-12)25
    (31)32)21-7-3-1-2-4-8-22-
    14-10-19(30,11-26)18(29)1
    7(28)16(14)27/h5-6,9,14,1
    6-18,21-22,26-30H,1-4,7-8
    ,10-11H2/t14-,16-,17+,18-
    ,19-/m0/s1;
    LQGVNQLERZVIBK-UJCHZGTJSA-N    		 OC[C]1(O)C[CH](NCCCCCCNc2ccc(cc2[N+]([O-
    ])=O)N=[N+]=[N-])[CH](O)[CH](O)[CH]1O; c
    1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCCCC
    CNC2CC(C(C(C2O)O)O)(CO)O; c1cc(c(cc1N=[N
    +]=[N-])[N+](=O)[O-])NCCCCCCN[C@H]2C[C@@
    ]([C@H]([C@@H]([C@H]2O)O)O)(CO)O; OC[C@@
    ]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+]([O-])=
    O)N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O;
    N(C1CC(C(C(C1O)O)O)(CO)O)CCCCCCNc2c([N+
    ](=O)[O-])cc(cc2)N=[N+]=[N-]    		 (1S,2S,3R,4S,5S)-5-({6-[(4-azido-2-nitrophenyl)amino]hexyl}amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
    41744
    X8Z
    CHEMBL1560
    DB01197
    ZINC000000057001    		 21 C9 H15 N O3 S InChI=1S/C9H15NO3S/c1-6(5
    -14)8(11)10-4-2-3-7(10)9(
    12)13/h6-7,14H,2-5H2,1H3,
    (H,12,13)/t6-,7+/m1/s1;
    FAKRSMQSSFJEIM-RQJHMYQMSA-N    		 O=C(O)C1N(C(=O)C(C)CS)CCC1; C[C@H](CS)C(
    =O)N1CCC[C@H]1C(=O)O; C[CH](CS)C(=O)N1CC
    C[CH]1C(O)=O; CC(CS)C(=O)N1CCCC1C(=O)O;
    C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O    		 L-CAPTOPRIL
    41745
    X90
    CHEMBL1172910
    ZINC000024805047    		 5 C17 H34 O2 InChI=1S/C17H34O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17(18)19/h2-16H2,
    1H3,(H,18,19);
    KEMQGTRYUADPNZ-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCC(=O)O; O=C(O)CCCCCCCCCC
    CCCCCC; CCCCCCCCCCCCCCCCC(O)=O    		 heptadecanoic acid
    41746
    X92    		 1 C21 H28 N2 O5 InChI=1S/C21H28N2O5/c1-13
    (22-16(20(25)26)11-10-14-
    6-3-2-4-7-14)19(24)23-17-
    9-5-8-15(17)12-18(23)21(2
    7)28/h2-4,6-7,13,15-18,22
    H,5,8-12H2,1H3,(H,25,26)(
    H,27,28)/t13-,15-,16+,17-
    ,18-/m0/s1;
    KEDYTOTWMPBSLG-JFMONLCZSA-N    		 C[C@H](N[C@H](CCc1ccccc1)C(O)=O)C(=O)N2[
    C@H]3CCC[C@H]3C[C@H]2C(O)=O; CC(C(=O)N1C
    2CCCC2CC1C(=O)O)NC(CCc3ccccc3)C(=O)O; C[
    C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)
    O)N[C@H](CCc3ccccc3)C(=O)O; O=C(O)C(NC(C
    (=O)N1C(C(=O)O)CC2CCCC12)C)CCc3ccccc3; C
    [CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N2[CH]
    3CCC[CH]3C[CH]2C(O)=O    		 RAMIPRILAT
    41747
    X93
    CHEMBL1201387
    DB14209
    ZINC000003784432    		 1 C22 H30 N2 O5 InChI=1S/C22H30N2O5/c1-14
    (23-17(21(26)27)12-11-15-
    7-3-2-4-8-15)20(25)24-18-
    10-6-5-9-16(18)13-19(24)2
    2(28)29/h2-4,7-8,14,16-19
    ,23H,5-6,9-13H2,1H3,(H,26
    ,27)(H,28,29)/t14-,16+,17
    -,18-,19-/m0/s1;
    AHYHTSYNOHNUSH-HXFGRODQSA-N    		 CC(C(=O)N1C2CCCCC2CC1C(=O)O)NC(CCc3ccccc
    3)C(=O)O; C[CH](N[CH](CCc1ccccc1)C(O)=O)
    C(=O)N2[CH]3CCCC[CH]3C[CH]2C(O)=O; C[C@H
    ](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2[C@H]
    3CCCC[C@@H]3C[C@H]2C(O)=O; O=C(O)C(NC(C(
    =O)N1C(C(=O)O)CC2CCCCC12)C)CCc3ccccc3; C
    [C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(
    =O)O)N[C@@H](CCc3ccccc3)C(=O)O    		 TRANDOLAPRILAT
    41748
    X94
    CHEMBL1201368
    DB14213
    ZINC000004217270    		 1 C17 H28 N2 O5 InChI=1S/C17H28N2O5/c1-3-
    6-12(16(21)22)18-10(2)15(
    20)19-13-8-5-4-7-11(13)9-
    14(19)17(23)24/h10-14,18H
    ,3-9H2,1-2H3,(H,21,22)(H,
    23,24)/t10-,11-,12-,13-,1
    4-/m0/s1;
    ODAIHABQVKJNIY-PEDHHIEDSA-N    		 CCCC(C(=O)O)NC(C)C(=O)N1C2CCCCC2CC1C(=O)
    O; CCC[C@@H](C(=O)O)N[C@@H](C)C(=O)N1[C@
    H]2CCCC[C@H]2C[C@H]1C(=O)O; CCC[CH](N[CH
    ](C)C(=O)N1[CH]2CCCC[CH]2C[CH]1C(O)=O)C(
    O)=O; CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CC
    CC[C@H]2C[C@H]1C(O)=O)C(O)=O; O=C(O)C(NC
    (C(=O)N1C(C(=O)O)CC2CCCCC12)C)CCC    		 PERINDOPRILAT
    41749
    X95
    CHEMBL1236770
    ZINC000058655533    		 1 C27 H34 N4 O5 InChI=1S/C27H34N4O5/c28-1
    5-7-6-12-22(30-23(26(33)3
    4)14-13-18-8-2-1-3-9-18)2
    5(32)31-24(27(35)36)16-19
    -17-29-21-11-5-4-10-20(19
    )21/h1-5,8-11,17,22-24,29
    -30H,6-7,12-16,28H2,(H,31
    ,32)(H,33,34)(H,35,36)/t2
    2-,23-,24+/m0/s1;
    JXNGDSIPMBNTNL-KMDXXIMOSA-N    		 O=C(O)C(NC(C(=O)NC(C(=O)O)Cc2c1ccccc1nc2
    )CCCCN)CCc3ccccc3; NCCCC[CH](N[CH](CCc1c
    cccc1)C(O)=O)C(=O)N[CH](Cc2c[nH]c3ccccc2
    3)C(O)=O; c1ccc(cc1)CCC(C(=O)O)NC(CCCCN)
    C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)O; c1ccc(
    cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N
    [C@H](Cc2c[nH]c3c2cccc3)C(=O)O; NCCCC[C@
    H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@H]
    (Cc2c[nH]c3ccccc23)C(O)=O    		 (S)-1-N2-(1-CARBOXY-3-PHENYLPROPYL)-L-LYSYL-L-TRYPTOPHAN
    41750
    X96
    ZINC000095920762    		 1 C15 H16 N4 O3 InChI=1S/C15H16N4O3/c16-8
    -10-1-3-11(4-2-10)9-18-14
    -6-5-12(19(21)22)7-13(14)
    15(17)20/h1-7,18H,8-9,16H
    2,(H2,17,20);
    HSKWJUIRLWHLHC-UHFFFAOYSA-N    		 NCc1ccc(CNc2ccc(cc2C(N)=O)[N+]([O-])=O)c
    c1; [O-][N+](=O)c2ccc(NCc1ccc(cc1)CN)c(c
    2)C(=O)N; c1cc(ccc1CN)CNc2ccc(cc2C(=O)N)
    [N+](=O)[O-]    		 2-{[4-(aminomethyl)benzyl]amino}-5-nitrobenzamide
    41751
    X97
    CHEMBL516159
    ZINC000040861032    		 1 C28 H32 N4 O4 InChI=1S/C28H32N4O4/c33-2
    4(31-19-9-15-23(31)25(34)
    30-17-7-8-18-30)16-10-20-
    32-26(35)28(29-27(32)36,2
    1-11-3-1-4-12-21)22-13-5-
    2-6-14-22/h1-6,11-14,23H,
    7-10,15-20H2,(H,29,36)/t2
    3-/m0/s1;
    PHYVMRFCTLZIHY-QHCPKHFHSA-N    		 c1ccc(cc1)C2(C(=O)N(C(=O)N2)CCCC(=O)N3CC
    C[C@H]3C(=O)N4CCCC4)c5ccccc5; O=C(N1CCCC
    1)C5N(C(=O)CCCN4C(=O)C(c2ccccc2)(c3ccccc
    3)NC4=O)CCC5; O=C(CCCN1C(=O)NC(C1=O)(c2c
    cccc2)c3ccccc3)N4CCC[CH]4C(=O)N5CCCC5; O
    =C(CCCN1C(=O)NC(C1=O)(c2ccccc2)c3ccccc3)
    N4CCC[C@H]4C(=O)N5CCCC5; c1ccc(cc1)C2(C(
    =O)N(C(=O)N2)CCCC(=O)N3CCCC3C(=O)N4CCCC4
    )c5ccccc5    		 3-{4-oxo-4-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]butyl}-5,5-diphenylimidazolidine-2,4-dione
    41752
    X98
    CHEMBL459149
    DB08738
    ZINC000040863006    		 1 C26 H28 N4 O3 InChI=1S/C26H28N4O3/c31-2
    3(29-17-8-13-22(29)25(32)
    28-15-6-7-16-28)14-18-30-
    21-12-5-4-11-20(21)27-24(
    26(30)33)19-9-2-1-3-10-19
    /h1-5,9-12,22H,6-8,13-18H
    2/t22-/m0/s1;
    KWCKZIJGKMCYCI-QFIPXVFZSA-N    		 O=C(CCN1C(=O)C(=Nc2ccccc12)c3ccccc3)N4CC
    C[CH]4C(=O)N5CCCC5; O=C(N1CCCC1)C5N(C(=O
    )CCN3c4ccccc4N=C(c2ccccc2)C3=O)CCC5; c1c
    cc(cc1)C2=Nc3ccccc3N(C2=O)CCC(=O)N4CCCC4
    C(=O)N5CCCC5; c1ccc(cc1)C2=Nc3ccccc3N(C2
    =O)CCC(=O)N4CCC[C@H]4C(=O)N5CCCC5; O=C(C
    CN1C(=O)C(=Nc2ccccc12)c3ccccc3)N4CCC[C@H
    ]4C(=O)N5CCCC5    		 1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one
    41753
    X99
    CHEMBL458975
    DB08739
    ZINC000039197308    		 1 C20 H21 F2 N3 O4 InChI=1S/C20H21F2N3O4/c21
    -20(22)11-15(19(29)23-8-3
    -4-9-23)25(12-20)16(26)7-
    10-24-17(27)13-5-1-2-6-14
    (13)18(24)28/h1-2,5-6,15H
    ,3-4,7-12H2/t15-/m0/s1;
    ZSXNPAWXICXNGZ-HNNXBMFYSA-N    		 FC1(F)C[C@H](N(C1)C(=O)CCN2C(=O)c3ccccc3
    C2=O)C(=O)N4CCCC4; FC4(F)CC(C(=O)N1CCCC1
    )N(C(=O)CCN3C(=O)c2ccccc2C3=O)C4; c1ccc2
    c(c1)C(=O)N(C2=O)CCC(=O)N3CC(CC3C(=O)N4C
    CCC4)(F)F; c1ccc2c(c1)C(=O)N(C2=O)CCC(=O
    )N3CC(C[C@H]3C(=O)N4CCCC4)(F)F; FC1(F)C[
    CH](N(C1)C(=O)CCN2C(=O)c3ccccc3C2=O)C(=O
    )N4CCCC4    		 2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione
    41754
    X9B    		 1 C24 H27 Cl N4 O4 InChI=1S/C24H27ClN4O4/c1-
    24(2,32-4)13-33-18-12-26-
    10-8-14(18)20-21(19-16(28
    -20)9-11-27-23(19)30)29-1
    7-7-5-6-15(25)22(17)31-3/
    h5-8,10,12,28-29H,9,11,13
    H2,1-4H3,(H,27,30);
    LYHHSOLAJMTQKZ-UHFFFAOYSA-N    		 CC(C)(COc1cnccc1c2c(c3c([nH]2)CCNC3=O)Nc
    4cccc(c4OC)Cl)OC; COc1c(Cl)cccc1Nc2c([nH
    ]c3CCNC(=O)c23)c4ccncc4OCC(C)(C)OC; CC(C
    )(OC)COc1cnccc1c1[NH]c2CCNC(=O)c2c1Nc1cc
    cc(Cl)c1OC    		 (2P)-3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)pyridin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
    41755
    X9C    		 1 C24 H19 N5 O2 InChI=1S/C24H19N5O2/c1-29
    -13-17(16-10-11-26-22(16)
    24(29)31)20-9-6-14-12-15(
    7-8-19(14)27-20)23(30)28-
    21-5-3-2-4-18(21)25/h2-13
    ,26H,25H2,1H3,(H,28,30);
    UCOSUQQQUKNVPM-UHFFFAOYSA-N    		 CN1C=C(c2ccc3cc(ccc3n2)C(=O)Nc4ccccc4N)c
    5cc[nH]c5C1=O; CN1C=C(c2cc[nH]c2C1=O)c3c
    cc4cc(ccc4n3)C(=O)Nc5ccccc5N    		 ~{N}-(2-aminophenyl)-2-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)quinoline-6-carboxamide
    41756
    X9D    		 1 C19 H20 N3 O9 P InChI=1S/C19H20N3O9P/c1-1
    0-16(23)12(11(7-20-10)9-3
    1-32(28,29)30)8-21-15(17(
    24)25)6-19(27)13-4-2-3-5-
    14(13)22-18(19)26/h2-5,7-
    8,21,23,27H,6,9H2,1H3,(H,
    22,26)(H,24,25)(H2,28,29,
    30)/b21-8+/t19-/m1/s1;
    KVWUPOTUZSGNFK-JWWNMXMMSA-N    		 Cc1[nH+]cc(CO[P](O)(O)=O)c(C=[NH+][C-](C
    [C]2(O)C(=O)Nc3ccccc23)C(O)=O)c1[O-]; C(
    c1c[nH+]c(c(c1[C@H]=[NH+][C-](CC3(O)c2cc
    ccc2NC3=O)C(O)=O)[O-])C)OP(O)(=O)O; Cc1c
    (c(c(c[nH+]1)COP(=O)(O)O)C=[NH+][C-](CC2
    (c3ccccc3NC2=O)O)C(=O)O)[O-]; Cc1[nH+]cc
    (CO[P](O)(O)=O)c(C=[NH+][C-](C[C@]2(O)C(
    =O)Nc3ccccc23)C(O)=O)c1[O-]; Cc1c(c(c(c[
    nH+]1)COP(=O)(O)O)/C=[NH+]/[C@@-](C[C@]2
    (c3ccccc3NC2=O)O)C(=O)O)[O-]    		 4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate
    41757
    X9F
    CHEMBL1236772
    ZINC000034840816    		 1 C18 H16 N6 O2 S InChI=1S/C18H16N6O2S/c1-2
    7(25,26)13-5-2-4-12(10-13
    )21-18-19-9-8-17(23-18)22
    -15-6-3-7-16-14(15)11-20-
    24-16/h2-11H,1H3,(H,20,24
    )(H2,19,21,22,23);
    FIWCLCRWDUELGO-UHFFFAOYSA-N    		 C[S](=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]n
    cc34)n2)c1; O=S(=O)(c1cccc(c1)Nc2nccc(n2
    )Nc3cccc4c3cnn4)C; CS(=O)(=O)c1cccc(c1)N
    c2nccc(n2)Nc3cccc4c3cn[nH]4    		 N^4^-1H-INDAZOL-4-YL-N^2^-[3-(METHYLSULFONYL)PHENYL]PYRIMIDINE-2,4-DIAMINE
    41758
    X9G
    CHEMBL3622956
    ZINC000169709010    		 2 C22 H24 Cl N7 O InChI=1S/C22H24ClN7O/c1-1
    3-15(9-29-11-17(31)12-29)
    10-30(27-13)20-6-7-24-22(
    26-20)25-16-4-5-19-18(8-1
    6)21(23)14(2)28(19)3/h4-8
    ,10,17,31H,9,11-12H2,1-3H
    3,(H,24,25,26);
    XHZDAKAAKUZJHY-UHFFFAOYSA-N    		 Cn1c(C)c(Cl)c2cc(Nc3nccc(n3)n4cc(CN5CC(O
    )C5)c(C)n4)ccc12; Clc2c1cc(ccc1n(c2C)C)N
    c3nccc(n3)n4nc(c(c4)CN5CC(O)C5)C; Cc1c(c
    n(n1)c2ccnc(n2)Nc3ccc4c(c3)c(c(n4C)C)Cl)
    CN5CC(C5)O    		 1-[(1-{2-[(3-chloro-1,2-dimethyl-1H-indol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
    41759
    X9H
    CHEMBL4650281    		 1 C23 H20 N6 O InChI=1S/C23H20N6O/c1-3-1
    8(30)28-16-8-13(2)21-19(1
    5-9-14-6-4-5-7-17(14)25-1
    0-15)20-22(24)26-12-27-23
    (20)29(21)11-16/h3-10,12,
    16H,1,11H2,2H3,(H,28,30)(
    H2,24,26,27)/t16-/m0/s1;
    MKCYPWYURWOKST-INIZCTEOSA-N    		 C=CC(=O)NC1C=C(C)c2c(c3c(ncnc3N)n2C1)c1c
    c2ccccc2nc1; CC1=C[C@@H](Cn2c1c(c3c2ncnc
    3N)c4cc5ccccc5nc4)NC(=O)C=C; CC1=C[CH](C
    n2c3ncnc(N)c3c(c4cnc5ccccc5c4)c12)NC(=O)
    C=C; CC1=CC(Cn2c1c(c3c2ncnc3N)c4cc5ccccc
    5nc4)NC(=O)C=C; CC1=C[C@@H](Cn2c3ncnc(N)
    c3c(c4cnc5ccccc5c4)c12)NC(=O)C=C    		 N-[(5P,8S,10R)-4-amino-6-methyl-5-(quinolin-3-yl)-8,9-dihydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
    41760
    X9I
    CHEMBL1416877    		 1 C15 H13 N3 O5 InChI=1S/C15H13N3O5/c16-1
    4(19)12-7-11(18(22)23)5-6
    -13(12)17-8-9-1-3-10(4-2-
    9)15(20)21/h1-7,17H,8H2,(
    H2,16,19)(H,20,21);
    CASBTGCUPQIBNJ-UHFFFAOYSA-N    		 NC(=O)c1cc(ccc1NCc2ccc(cc2)C(O)=O)[N+]([
    O-])=O; O=C(O)c1ccc(cc1)CNc2ccc(cc2C(=O)
    N)[N+]([O-])=O; c1cc(ccc1CNc2ccc(cc2C(=O
    )N)[N+](=O)[O-])C(=O)O    		 4-{[(2-carbamoyl-4-nitrophenyl)amino]methyl}benzoic acid
    41761
    X9J
    CHEMBL4850235    		 1 C24 H23 F N8 O2 InChI=1S/C24H23FN8O2/c1-2
    4(2,3)23-31-22(35-32-23)2
    1(34)27-10-14-6-5-13(9-17
    (14)25)16-7-8-26-20-18(16
    )29-19(30-20)15-11-28-33(
    4)12-15/h5-9,11-12H,10H2,
    1-4H3,(H,27,34)(H,26,29,3
    0);
    KHIWVHWOVLFXIZ-UHFFFAOYSA-N    		 c2cc(CNC(=O)c1nc(no1)C(C)(C)C)c(cc2c3ccn
    c5c3nc(c4cn(C)nc4)n5)F; Cn1cc(cn1)c2[nH]
    c3c(nccc3c4ccc(CNC(=O)c5onc(n5)C(C)(C)C)
    c(F)c4)n2; CC(C)(C)c1nc(on1)C(=O)NCc2ccc
    (cc2F)c3ccnc4c3[nH]c(n4)c5cnn(c5)C    		 3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide
    41762
    X9K    		 1 C22 H19 N5 O2 InChI=1S/C22H19N5O2/c1-13
    -12-19(16-10-11-24-20(16)
    21(13)28)27-26-15-8-6-14(
    7-9-15)22(29)25-18-5-3-2-
    4-17(18)23/h2-12,24,28H,2
    3H2,1H3,(H,25,29)/b27-26+;
    AVQOPWVXLVSAIX-CYYJNZCTSA-N    		 Cc1cc(c2cc[nH]c2c1O)/N=N/c3ccc(cc3)C(=O)
    Nc4ccccc4N; Cc1cc(c2cc[nH]c2c1O)N=Nc3ccc
    (cc3)C(=O)Nc4ccccc4N; Cc1cc(N=Nc2ccc(cc2
    )C(=O)Nc3ccccc3N)c4cc[nH]c4c1O    		 ~{N}-(2-aminophenyl)-4-[(~{E})-(6-methyl-7-oxidanyl-1~{H}-indol-4-yl)diazenyl]benzamide
    41763
    X9M
    CHEMBL4872106    		 1 C35 H35 N5 O3 InChI=1S/C35H35N5O3/c1-22
    -27(6-5-7-29(22)37-33(41)
    24-12-14-26(15-13-24)35(2
    ,3)4)28-16-17-36-32-30(28
    )38-31(39-32)23-8-10-25(1
    1-9-23)34(42)40-18-20-43-
    21-19-40/h5-17H,18-21H2,1
    -4H3,(H,37,41)(H,36,38,39
    );
    CMNOPGSZOYYDCD-UHFFFAOYSA-N    		 Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3ccn
    c4c3[nH]c(n4)c5ccc(cc5)C(=O)N6CCOCC6; Cc
    1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3ccnc4
    nc([nH]c34)c5ccc(cc5)C(=O)N6CCOCC6; c1(c
    cnc4c1nc(c2ccc(cc2)C(N3CCOCC3)=O)n4)c5c(
    C)c(ccc5)NC(=O)c6ccc(C(C)(C)C)cc6    		 4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide
    41764
    X9N
    ZINC000004168691    		 4 C16 H23 F N2 O InChI=1S/C16H23FN2O/c1-3-
    5-16(20)13-6-7-15(14(17)1
    2-13)19-10-8-18(4-2)9-11-
    19/h6-7,12H,3-5,8-11H2,1-
    2H3;
    IYDDEPAMENQFDL-UHFFFAOYSA-N    		 CCN1CCN(CC1)c1ccc(cc1F)C(=O)CCC; CCCC(=O
    )c1ccc(c(c1)F)N2CCN(CC2)CC; CCCC(=O)c1cc
    c(N2CCN(CC)CC2)c(F)c1    		 1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]butan-1-one
    41765
    X9O    		 1 C20 H21 N5 O2 InChI=1S/C20H21N5O2/c1-12
    -10-18(16(22)11-19(12)26)
    25-24-14-8-6-13(7-9-14)20
    (27)23-17-5-3-2-4-15(17)2
    1/h2-11,24-26H,21-22H2,1H
    3,(H,23,27);
    DDVSAMWBZOAVGX-UHFFFAOYSA-N    		 Cc1cc(c(cc1O)N)NNc2ccc(cc2)C(=O)Nc3ccccc
    3N; Cc1cc(NNc2ccc(cc2)C(=O)Nc3ccccc3N)c(
    N)cc1O    		 ~{N}-(2-aminophenyl)-4-[2-(2-azanyl-5-methyl-4-oxidanyl-phenyl)hydrazinyl]benzamide
    41766
    X9P
    CHEMBL4857459    		 1 C30 H34 N8 O2 InChI=1S/C30H34N8O2/c1-16
    (2)38-17(3)22(15-32-38)25
    -34-24-21(12-13-31-26(24)
    35-25)19-10-11-20-18(14-1
    9)8-7-9-23(20)33-27(39)28
    -36-29(37-40-28)30(4,5)6/
    h10-16,23H,7-9H2,1-6H3,(H
    ,33,39)(H,31,34,35)/t23-/
    m0/s1;
    YHVGIUIWPVYQHA-QHCPKHFHSA-N    		 CC(C)n1ncc(c1C)c2[nH]c3c(nccc3c4ccc5[C@H
    ](CCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)n2; C(
    c1nc(no1)C(C)(C)C)(=O)NC2CCCc6c2ccc(c3cc
    nc4c3nc(n4)c5c(C)n(nc5)C(C)C)c6; CC(C)n1
    ncc(c1C)c2[nH]c3c(nccc3c4ccc5[CH](CCCc5c
    4)NC(=O)c6onc(n6)C(C)(C)C)n2; Cc1c(cnn1C
    (C)C)c2[nH]c3c(ccnc3n2)c4ccc5c(c4)CCC[C@
    @H]5NC(=O)c6nc(no6)C(C)(C)C; Cc1c(cnn1C(
    C)C)c2[nH]c3c(ccnc3n2)c4ccc5c(c4)CCCC5NC
    (=O)c6nc(no6)C(C)(C)C    		 3-tert-butyl-N-[(1S)-6-{2-[5-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
    41767
    X9Q
    ZINC000103560997    		 0 C14 H17 N3 O3 InChI=1S/C14H17N3O3/c1-9(
    15)13-16-11(7-10-5-3-2-4-
    6-10)14(20)17(13)8-12(18)
    19/h2-6,9,13H,7-8,15H2,1H
    3,(H,18,19)/t9-,13-/m0/s1;
    IGZCWBWPHPOBFS-ZANVPECISA-N    		 CC(C1N=C(C(=O)N1CC(=O)O)Cc2ccccc2)N; C[C
    @@H](C1N=C(C(=O)N1CC(=O)O)Cc2ccccc2)N; C
    [C@H](N)[C@H]1N=C(Cc2ccccc2)C(=O)N1CC(O)
    =O; C[CH](N)[CH]1N=C(Cc2ccccc2)C(=O)N1CC
    (O)=O; O=C1C(=NC(N1CC(=O)O)C(N)C)Cc2cccc
    c2    		 {(2S)-2-[(1S)-1-AMINOETHYL]-4-BENZYL-5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL}ACETIC ACID;
    CHROMOPHORE (ALA, PHE, GLY)
    41768
    X9S
    CHEMBL4876326    		 1 C32 H36 N8 O3 InChI=1S/C32H36N8O3/c1-18
    -24(17-34-40(18)21-11-14-
    42-15-12-21)27-36-26-23(1
    0-13-33-28(26)37-27)20-8-
    9-22-19(16-20)6-5-7-25(22
    )35-29(41)30-38-31(39-43-
    30)32(2,3)4/h8-10,13,16-1
    7,21,25H,5-7,11-12,14-15H
    2,1-4H3,(H,35,41)(H,33,36
    ,37)/t25-/m1/s1;
    IWJJKWNPIYKQNB-RUZDIDTESA-N    		 Cc1c(cnn1C2CCOCC2)c3[nH]c4c(n3)c(ccn4)c5
    ccc6c(c5)CCC[C@H]6NC(=O)c7nc(no7)C(C)(C)
    C; c1(ccc2c(c1)CCCC2NC(c3nc(no3)C(C)(C)C
    )=O)c4ccnc5c4nc(n5)c7c(C)n(C6CCOCC6)nc7;
    Cc1c(cnn1C2CCOCC2)c3[nH]c4c(n3)c(ccn4)c
    5ccc6c(c5)CCCC6NC(=O)c7nc(no7)C(C)(C)C;
    Cc1n(ncc1c2[nH]c3nccc(c4ccc5[CH](CCCc5c4
    )NC(=O)c6onc(n6)C(C)(C)C)c3n2)C7CCOCC7;
    Cc1n(ncc1c2[nH]c3nccc(c4ccc5[C@@H](CCCc5
    c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2)C7CCOCC7    		 3-tert-butyl-N-[(1R)-6-{2-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
    41769
    X9T    		 4 C22 H20 Cl N5 O3 InChI=1S/C22H20ClN5O3/c1-
    11-14(28-19-13(27-21(28)2
    9)8-24-12(2)26-19)9-25-20
    (18(11)23)31-16-7-5-6-15-
    17(16)22(3,4)10-30-15/h5-
    9H,10H2,1-4H3,(H,27,29);
    MLPMJBILCUWBJI-UHFFFAOYSA-N    		 Cc1ncc2NC(=O)N(c2n1)c1cnc(Oc2cccc3OCC(C)
    (C)c32)c(Cl)c1C; Cc1c(cnc(c1Cl)Oc2cccc3c
    2C(CO3)(C)C)N4c5c(cnc(n5)C)NC4=O; Cc1ncc
    2NC(=O)N(c3cnc(Oc4cccc5OCC(C)(C)c45)c(Cl
    )c3C)c2n1    		 (9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8H-purin-8-one
    41770
    X9U    		 1 C27 H22 N4 O2 InChI=1S/C27H22N4O2/c1-31
    -16-22(21-13-14-29-25(21)
    27(31)33)18-7-9-19(10-8-1
    8)26(32)30-24-15-20(11-12
    -23(24)28)17-5-3-2-4-6-17
    /h2-16,29H,28H2,1H3,(H,30
    ,32);
    NLKGGBIIVLDZQX-UHFFFAOYSA-N    		 CN1C=C(c2cc[nH]c2C1=O)c3ccc(cc3)C(=O)Nc4
    cc(ccc4N)c5ccccc5; CN1C=C(c2ccc(cc2)C(=O
    )Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O    		 ~{N}-(2-azanyl-5-phenyl-phenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide
    41771
    X9V
    CHEMBL4872092    		 1 C32 H36 N8 O3 InChI=1S/C32H36N8O3/c1-18
    -24(17-40(38-18)21-11-14-
    42-15-12-21)27-35-26-23(1
    0-13-33-28(26)36-27)20-8-
    9-22-19(16-20)6-5-7-25(22
    )34-29(41)30-37-31(39-43-
    30)32(2,3)4/h8-10,13,16-1
    7,21,25H,5-7,11-12,14-15H
    2,1-4H3,(H,34,41)(H,33,35
    ,36)/t25-/m0/s1;
    ZJVGDVFZOUURTK-VWLOTQADSA-N    		 Cc1c(cn(n1)C2CCOCC2)c3[nH]c4c(ccnc4n3)c5
    ccc6c(c5)CCC[C@@H]6NC(=O)c7nc(no7)C(C)(C
    )C; Cc1c(cn(n1)C2CCOCC2)c3[nH]c4c(ccnc4n
    3)c5ccc6c(c5)CCCC6NC(=O)c7nc(no7)C(C)(C)
    C; Cc1nn(cc1c2[nH]c3c(nccc3c4ccc5[CH](CC
    Cc5c4)NC(=O)c6onc(n6)C(C)(C)C)n2)C7CCOCC
    7; C(=O)(NC1CCCc2cc(ccc12)c6ccnc5nc(c4c(
    nn(C3CCOCC3)c4)C)nc56)c7nc(no7)C(C)(C)C;
    Cc1nn(cc1c2[nH]c3c(nccc3c4ccc5[C@H](CCC
    c5c4)NC(=O)c6onc(n6)C(C)(C)C)n2)C7CCOCC7    		 3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
    41772
    X9W    		 24 C4 H9 O4 P InChI=1S/C4H9O4P/c1-9(2,8
    )4(7)3(5)6/h4,7H,1-2H3,(H
    ,5,6)/t4-/m1/s1;
    UTDPHALOLFEIHB-SCSAIBSYSA-N    		 CP(=O)(C)C(C(=O)O)O; C[P](C)(=O)[C@@H](O
    )C(O)=O; CP(=O)(C)[C@H](C(=O)O)O; O=C(O)
    C(O)P(C)(C)=O; C[P](C)(=O)[CH](O)C(O)=O    		 (2R)-(dimethylphosphoryl)(hydroxy)acetic acid
    41773
    X9X
    ZINC000017836367    		 2 C6 H14 O6 InChI=1S/C6H14O6/c7-1-3(9
    )5(11)6(12)4(10)2-8/h3-12
    H,1-2H2/t3-,4+,5-,6+;
    FBPFZTCFMRRESA-FBXFSONDSA-N    		 OC[CH](O)[CH](O)[CH](O)[CH](O)CO; OC[C@@
    H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO; OC(C
    (O)CO)C(O)C(O)CO; C(C(C(C(C(CO)O)O)O)O)O
    ; C([C@H]([C@H]([C@H]([C@H](CO)O)O)O)O)O    		 D-allitol
    41774
    X9Y
    CHEMBL4877846    		 1 C32 H38 N8 O2 InChI=1S/C32H38N8O2/c1-17
    (2)40-19(4)25(18(3)38-40)
    27-35-26-23(14-15-33-28(2
    6)36-27)21-12-13-22-20(16
    -21)10-8-9-11-24(22)34-29
    (41)30-37-31(39-42-30)32(
    5,6)7/h12-17,24H,8-11H2,1
    -7H3,(H,34,41)(H,33,35,36
    )/t24-/m1/s1;
    XHKFYFCKCXKVPO-XMMPIXPASA-N    		 Cc1c(c(n(n1)C(C)C)C)c2[nH]c3c(n2)c(ccn3)
    c4ccc5c(c4)CCCCC5NC(=O)c6nc(no6)C(C)(C)C
    ; CC(C)n1nc(C)c(c1C)c2[nH]c3nccc(c4ccc5[
    CH](CCCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n
    2; c1(ccc3c(c1)CCCCC3NC(c2nc(no2)C(C)(C)
    C)=O)c4c5c(ncc4)nc(n5)c6c(C)nn(c6C)C(C)C
    ; Cc1c(c(n(n1)C(C)C)C)c2[nH]c3c(n2)c(ccn
    3)c4ccc5c(c4)CCCC[C@H]5NC(=O)c6nc(no6)C(
    C)(C)C; CC(C)n1nc(C)c(c1C)c2[nH]c3nccc(c
    4ccc5[C@@H](CCCCc5c4)NC(=O)c6onc(n6)C(C)
    (C)C)c3n2    		 3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
    41775
    X9Z    		 1 C27 H40 F3 N5 O6 InChI=1S/C27H40F3N5O6/c1-
    25(2,3)20(32-24(41)27(28,
    29)30)23(40)35-12-14-17(2
    6(14,4)5)18(35)21(38)31-1
    5(13-34-9-6-8-16(34)36)19
    (37)22(39)33-10-7-11-33/h
    14-15,17-20,37H,6-13H2,1-
    5H3,(H,31,38)(H,32,41)/t1
    4-,15-,17-,18-,19+,20+/m0
    /s1;
    XDHKGBBFOISQMJ-AMQFHODYSA-N    		 CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C
    (C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](CN3C
    CCC3=O)[C@H](C(=O)N4CCC4)O)C; CC1(C)C2C(
    C(=O)NC(CN3CCCC3=O)C(O)C(=O)N3CCC3)N(CC2
    1)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C; CC(C)(
    C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH](
    [CH]1C(=O)N[CH](CN3CCCC3=O)[CH](O)C(=O)N
    4CCC4)C2(C)C; CC(C)(C)[C@H](NC(=O)C(F)(F
    )F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@
    H](CN3CCCC3=O)[C@@H](O)C(=O)N4CCC4)C2(C)
    C; CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)
    C(F)(F)F)C(=O)NC(CN3CCCC3=O)C(C(=O)N4CCC
    4)O)C    		 (1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    41776
    XA0
    ZINC000095920646    		 1 C14 H9 Cl F3 N3 O3 InChI=1S/C14H9ClF3N3O3/c1
    5-8-4-11(7(14(19)22)3-12(
    8)21(23)24)20-5-6-1-9(16)
    13(18)10(17)2-6/h1-4,20H,
    5H2,(H2,19,22);
    NORJUSOCNUXTJH-UHFFFAOYSA-N    		 NC(=O)c1cc(c(Cl)cc1NCc2cc(F)c(F)c(F)c2)[
    N+]([O-])=O; O=[N+]([O-])c1cc(c(cc1Cl)NC
    c2cc(F)c(F)c(F)c2)C(=O)N; c1c(cc(c(c1F)F
    )F)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])Cl    		 4-chloro-5-nitro-2-[(3,4,5-trifluorobenzyl)amino]benzamide
    41777
    XA1
    ZINC000205772097    		 3 C18 H29 B Cl N2 O5 InChI=1S/C18H29BClN2O5/c2
    0-16-5-3-14(4-6-16)13-22-
    11-7-15(8-12-22)18(21,17(
    23)24)9-1-2-10-19(25,26)2
    7/h3-6,15,25-27H,1-2,7-13
    ,21H2,(H,23,24)/q-1/t18-/
    m1/s1;
    ZRLSZURFUKVIRB-GOSISDBHSA-N    		 [B-](CCCCC(C1CCN(CC1)Cc2ccc(cc2)Cl)(C(=O
    )O)N)(O)(O)O; [B-](CCCC[C@@](C1CCN(CC1)C
    c2ccc(cc2)Cl)(C(=O)O)N)(O)(O)O; N[C@](CC
    CC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)cc2)C
    (O)=O; N[C](CCCC[B-](O)(O)O)(C1CCN(CC1)C
    c2ccc(Cl)cc2)C(O)=O; O=C(O)C(N)(C2CCN(Cc
    1ccc(Cl)cc1)CC2)CCCC[B-](O)(O)O    		 {(5R)-5-amino-5-carboxy-5-[1-(4-chlorobenzyl)piperidin-4-yl]pentyl}(trihydroxy)borate(1-)
    41778
    XA2
    ZINC000207869614    		 5 C18 H28 B Cl2 N2 O5 InChI=1S/C18H28BCl2N2O5/c
    20-15-4-3-13(11-16(15)21)
    12-23-9-5-14(6-10-23)18(2
    2,17(24)25)7-1-2-8-19(26,
    27)28/h3-4,11,14,26-28H,1
    -2,5-10,12,22H2,(H,24,25)
    /q-1/t18-/m1/s1;
    LYUGMNLZENMUTE-GOSISDBHSA-N    		 N[C](CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(C
    l)c(Cl)c2)C(O)=O; [B-](CCCC[C@@](C1CCN(C
    C1)Cc2ccc(c(c2)Cl)Cl)(C(=O)O)N)(O)(O)O;
    O=C(O)C(N)(C2CCN(Cc1cc(Cl)c(Cl)cc1)CC2)C
    CCC[B-](O)(O)O; [B-](CCCCC(C1CCN(CC1)Cc2
    ccc(c(c2)Cl)Cl)(C(=O)O)N)(O)(O)O; N[C@](
    CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)c(C
    l)c2)C(O)=O    		 (R)-2-amino-6-borono-2-(1-(3,4-dichlorobenzyl)piperidin-4-yl)hexanoic acid
    41779
    XA3    		 1 C26 H21 N5 O2 InChI=1S/C26H21N5O2/c1-31
    -15-20(19-11-12-28-24(19)
    26(31)33)18-8-10-22(29-14
    -18)25(32)30-23-13-17(7-9
    -21(23)27)16-5-3-2-4-6-16
    /h2-15,28H,27H2,1H3,(H,30
    ,32);
    PIMIVMVEIPRLIZ-UHFFFAOYSA-N    		 CN1C=C(c2cc[nH]c2C1=O)c3ccc(nc3)C(=O)Nc4
    cc(ccc4N)c5ccccc5; CN1C=C(c2ccc(nc2)C(=O
    )Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O    		 ~{N}-(2-azanyl-5-phenyl-phenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide
    41780
    XA4
    CHEMBL4537790    		 5 C30 H38 N8 O2 InChI=1S/C30H38N8O2/c1-20
    -6-5-13-40-29-24(17-31-36
    (29)4)26-16-23(14-21(2)32
    -26)28(39)34-30-33-25-8-7
    -22(15-27(25)38(30)18-20)
    19-37-11-9-35(3)10-12-37/
    h7-8,14-17,20H,5-6,9-13,1
    8-19H2,1-4H3,(H,33,34,39)
    /t20-/m1/s1;
    AIQBYZOTCIQTGW-HXUWFJFHSA-N    		 c2c1c6nc(cc(C(=O)N=C5N(CC(C)CCCOc1n(C)n2
    )c3c(ccc(c3)CN4CCN(CC4)C)N5)c6)C; Cc1cc2
    cc(n1)-c3cnn(c3OCCCC(CN4c5cc(ccc5NC4=NC2
    =O)CN6CCN(CC6)C)C)C; Cc1cc2cc(n1)-c3cnn(
    c3OCCC[C@H](CN\4c5cc(ccc5N/C4=N\C2=O)CN6
    CCN(CC6)C)C)C; C[CH]1CCCOc2n(C)ncc2c3cc(
    cc(C)n3)C(=O)N=C4Nc5ccc(CN6CCN(C)CC6)cc5
    N4C1; C[C@@H]1CCCOc2n(C)ncc2c3cc(cc(C)n3
    )C(=O)N=C4Nc5ccc(CN6CCN(C)CC6)cc5N4C1    		 (20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(6H)-one
    41781
    XA5    		 0 C30 H26 N4 InChI=1S/C30H26N4/c1-5-15
    -25-21(11-1)29(22-12-2-6-
    16-26(22)33-25)31-19-9-10
    -20-32-30-23-13-3-7-17-27
    (23)34-28-18-8-4-14-24(28
    )30/h1-8,11-18H,9-10,19-2
    0H2,(H,31,33)(H,32,34);
    MKFRLGCMWOIRSO-UHFFFAOYSA-N    		 C(CCNc1c2ccccc2nc3ccccc13)CNc4c5ccccc5nc
    6ccccc46; c1ccc2c(c1)c(c3ccccc3n2)NCCCCN
    c4c5ccccc5nc6c4cccc6    		 N,N'-di(acridin-9-yl)butane-1,4-diamine
    41782
    XA6
    ZINC000002575618    		 0 C10 H12 N2 O3 InChI=1S/C10H12N2O3/c11-8
    (10(14)15)5-6-1-3-7(4-2-6
    )9(12)13/h1-4,8H,5,11H2,(
    H2,12,13)(H,14,15)/t8-/m0
    /s1;
    OZVAXCWACWDNIQ-QMMMGPOBSA-N    		 N[C@@H](Cc1ccc(cc1)C(N)=O)C(O)=O; c1cc(c
    cc1CC(C(=O)O)N)C(=O)N; N[CH](Cc1ccc(cc1)
    C(N)=O)C(O)=O; c1cc(ccc1C[C@@H](C(=O)O)N
    )C(=O)N    		 (2S)-3-(4-aminocarbonylphenyl)-2-azanyl-propanoic acid
    41783
    XA7
    CHEMBL2074837
    ZINC000003880972    		 1 C24 H52 N InChI=1S/C24H52N/c1-5-9-1
    3-17-21-25(22-18-14-10-6-
    2,23-19-15-11-7-3)24-20-1
    6-12-8-4/h5-24H2,1-4H3/q+
    1;
    DTIFFPXSSXFQCJ-UHFFFAOYSA-N    		 CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC; C(C[N+
    ](CCCCCC)(CCCCCC)CCCCCC)CCCC    		 TETRAHEXYL AMMONNIUM
    41784
    XA8    		 1 C28 H42 F3 N5 O6 InChI=1S/C28H42F3N5O6/c1-
    26(2,3)21(33-25(42)28(29,
    30)31)24(41)36-13-15-18(2
    7(15,4)5)19(36)22(39)32-1
    6(14-35-10-7-6-9-17(35)37
    )20(38)23(40)34-11-8-12-3
    4/h15-16,18-21,38H,6-14H2
    ,1-5H3,(H,32,39)(H,33,42)
    /t15-,16-,18-,19-,20+,21+
    /m0/s1;
    CEVFDXICNWCNKE-NLNBCDFGSA-N    		 CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F
    )(F)F)C(=O)NC(CN3CCCCC3=O)C(C(=O)N4CCC4)
    O)C; CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1
    C[CH]2[CH]([CH]1C(=O)N[CH](CN3CCCCC3=O)[
    CH](O)C(=O)N4CCC4)C2(C)C; CC1(C)C2C(C(=O
    )NC(CN3CCCCC3=O)C(O)C(=O)N3CCC3)N(CC21)C
    (=O)C(NC(=O)C(F)(F)F)C(C)(C)C; CC(C)(C)[
    C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]
    ([C@H]1C(=O)N[C@@H](CN3CCCCC3=O)[C@@H](O
    )C(=O)N4CCC4)C2(C)C; CC1([C@@H]2[C@H]1[C
    @H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(
    F)F)C(=O)N[C@@H](CN3CCCCC3=O)[C@H](C(=O)
    N4CCC4)O)C    		 (1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopiperidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    41785
    XA9    		 1 C19 H20 N2 O3 InChI=1S/C19H20N2O3/c1-4-
    24-18-14(9-6-10-20-18)15-
    13-8-5-7-12(11(2)3)16(13)
    21-17(15)19(22)23/h5-11,2
    1H,4H2,1-3H3,(H,22,23);
    FQMUHSXCUGVIDM-UHFFFAOYSA-N    		 CCOc1ncccc1c2c([nH]c3c(cccc23)C(C)C)C(O)
    =O; CCOc1c(cccn1)c2c3cccc(c3[nH]c2C(=O)O
    )C(C)C    		 3-(2-ethoxypyridin-3-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    41786
    XAA
    DB03724
    ZINC000031976670    		 0 C6 H10 N2 O S InChI=1S/C6H10N2OS/c1-4(9
    )5(7)6-8-2-3-10-6/h2-5,9H
    ,7H2,1H3/t4-,5+/m1/s1;
    QWDNYLFSFTUIKH-UHNVWZDZSA-N    		 OC(C(N)c1nccs1)C; CC(C(c1nccs1)N)O; C[C@
    H]([C@@H](c1nccs1)N)O; C[CH](O)[CH](N)c1
    sccn1; C[C@@H](O)[C@H](N)c1sccn1    		 (1S,2S)-1-AMINO-1-(1,3-THIAZOL-2-YL)PROPAN-2-OL
    41787
    XAC
    CHEMBL273094
    ZINC000009210767    		 1 C21 H28 N6 O4 InChI=1S/C21H28N6O4/c1-3-
    11-26-19-17(20(29)27(12-4
    -2)21(26)30)24-18(25-19)1
    4-5-7-15(8-6-14)31-13-16(
    28)23-10-9-22/h5-8H,3-4,9
    -13,22H2,1-2H3,(H,23,28)(
    H,24,25);
    FIQGIOAELHTLHM-UHFFFAOYSA-N    		 CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(OC
    C(=O)NCCN)cc3; CCCN1c2c([nH]c(n2)c3ccc(c
    c3)OCC(=O)NCCN)C(=O)N(C1=O)CCC; O=C(NCCN
    )COc3ccc(c2nc1c(C(=O)N(C(=O)N1CCC)CCC)n2
    )cc3    		 N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide
    41788
    XAD
    ZINC000058650765    		 0 C11 H16 N5 O6 P InChI=1S/C11H16N5O6P/c12-
    10-9-11(14-4-13-10)16(5-1
    5-9)8-2-1-6(17)7(22-8)3-2
    1-23(18,19)20/h4-8,17H,1-
    3H2,(H2,12,13,14)(H2,18,1
    9,20)/t6-,7+,8+/m0/s1;
    NNMDAQXJNWKVBU-XLPZGREQSA-N    		 Nc1ncnc2n(cnc12)[C@H]3CC[C@H](O)[C@@H](C
    O[P](O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CCC
    (C(O3)COP(=O)(O)O)O)N; c1nc(c2c(n1)n(cn2
    )[C@H]3CC[C@@H]([C@H](O3)COP(=O)(O)O)O)N
    ; Nc1ncnc2n(cnc12)[CH]3CC[CH](O)[CH](CO[
    P](O)(O)=O)O3; O=P(O)(O)OCC3OC(n1cnc2c(n
    cnc12)N)CCC3O    		 9-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)-9H-PURIN-6-AMINE;
    2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL ADENINE
    41789
    XAE
    ZINC000058638818    		 0 C14 H16 N5 O6 P InChI=1S/C14H16N5O6P/c15-
    14-7-1-9-10(2-8(7)16-5-17
    -14)19(6-18-9)13-3-11(20)
    12(25-13)4-24-26(21,22)23
    /h1-2,5-6,11-13,20H,3-4H2
    ,(H2,15,16,17)(H2,21,22,2
    3)/t11-,12+,13+/m0/s1;
    UFFSWZZTZZDDDX-YNEHKIRRSA-N    		 Nc1ncnc2cc3n(cnc3cc12)[CH]4C[CH](O)[CH](
    CO[P](O)(O)=O)O4; c1c2c(cc3c1ncn3C4CC(C(
    O4)COP(=O)(O)O)O)ncnc2N; Nc1ncnc2cc3n(cn
    c3cc12)[C@H]4C[C@H](O)[C@@H](CO[P](O)(O)
    =O)O4; O=P(O)(O)OCC4OC(n3cnc2cc1c(ncnc1c
    c23)N)CC4O; c1c2c(cc3c1ncn3[C@H]4C[C@@H]
    ([C@H](O4)COP(=O)(O)O)O)ncnc2N    		 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-3H-IMIDAZO[4,5-G]QUINAZOLIN-8-AMINE
    41790
    XAF    		 1 C23 H20 F N3 O3 S InChI=1S/C23H20FN3O3S/c1-
    15-3-2-4-22(26-15)23-20(1
    4-25-27-23)17-7-10-21(24)
    19(13-17)16-5-8-18(9-6-16
    )31(29,30)12-11-28/h2-10,
    13-14,28H,11-12H2,1H3,(H,
    25,27);
    IFQCNLVDAWIXAR-UHFFFAOYSA-N    		 Cc1cccc(n1)c2c(c[nH]n2)c3ccc(c(c3)c4ccc(
    cc4)S(=O)(=O)CCO)F; Cc1cccc(n1)c2n[nH]cc
    2c3ccc(F)c(c3)c4ccc(cc4)[S](=O)(=O)CCO    		 2-[4-[2-fluoranyl-5-[3-(6-methylpyridin-2-yl)-1~{H}-pyrazol-4-yl]phenyl]phenyl]sulfonylethanol
    41791
    XAG    		 0 C13 H28 N3 O7 P S InChI=1S/C13H28N3O7PS/c1-
    13(2,9-23-24(20,21)22)11(
    18)12(19)16-5-3-10(17)15-
    6-8-25-7-4-14/h11,18H,3-9
    ,14H2,1-2H3,(H,15,17)(H,1
    6,19)(H2,20,21,22)/t11-/m
    0/s1;
    CPTLMEGLDSUUPJ-NSHDSACASA-N    		 CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCC
    SCCN)O; CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSCCN)O; CC(C)(CO[P](O)(O)=O)[C@@H](O
    )C(=O)NCCC(=O)NCCSCCN; CC(C)(CO[P](O)(O)
    =O)[CH](O)C(=O)NCCC(=O)NCCSCCN; CC(COP(O
    )(=O)O)(C)C(O)C(NCCC(=O)NCCSCCN)=O    		 N-{2-[(2-aminoethyl)sulfanyl]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
    41792
    XAH
    ZINC000058650767    		 4 C16 H27 N8 O8 P InChI=1S/C16H27N8O8P/c17-
    4-2-1-3-8(18)15(27)23-32-
    33(28,29)30-5-9-11(25)12(
    26)16(31-9)24-7-22-10-13(
    19)20-6-21-14(10)24/h6-9,
    11-12,16,25-26H,1-5,17-18
    H2,(H,23,27)(H,28,29)(H2,
    19,20,21)/t8-,9+,11+,12+,
    16+/m0/s1;
    UZJSLDPAROCUBS-LEJQEAHTSA-N    		 O=P(O)(ONC(=O)C(N)CCCCN)OCC3OC(n2cnc1c(n
    cnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)[C@H]
    3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)ON
    C(=O)[C@H](CCCCN)N)O)O)N; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)COP(=O)(O)ONC(=O)C(CCCCN)
    N)O)O)N; NCCCC[CH](N)C(=O)NO[P](O)(=O)OC
    [CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc2
    3; NCCCC[C@H](N)C(=O)NO[P@@](O)(=O)OC[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn
    c23    		 5'-O-{(R)-hydroxy[(L-lysylamino)oxy]phosphoryl}adenosine
    41793
    XAI    		 10 C5 H10 O4 InChI=1S/C5H10O4/c1-5(2,9
    )3(6)4(7)8/h3,6,9H,1-2H3,
    (H,7,8)/t3-/m0/s1;
    JTEYKUFKXGDTEU-VKHMYHEASA-N    		 CC(C)(O)[CH](O)C(O)=O; CC(C)(C(C(=O)O)O)
    O; CC(C)(O)[C@@H](O)C(O)=O; CC(C)([C@H](
    C(=O)O)O)O; O=C(O)C(O)C(C)(C)O    		 (2R)-2,3-dihydroxy-3-methylbutanoic acid
    41794
    XAJ
    CHEMBL4877462    		 4 C17 H15 F3 N2 O3 InChI=1S/C17H15F3N2O3/c1-
    3-24-16(23)13-9(2)11(7-21
    -13)6-10-4-5-12(17(18,19)
    20)14-15(10)25-8-22-14/h4
    -5,7-8,21H,3,6H2,1-2H3;
    ZZBNHKLWSWWKKF-UHFFFAOYSA-N    		 CCOC(=O)c1c(c(c[nH]1)Cc2ccc(c3c2ocn3)C(F
    )(F)F)C; CCOC(=O)c1[nH]cc(Cc2ccc(c3ncoc2
    3)C(F)(F)F)c1C; c1nc(c(C)c1Cc2c3c(c(cc2)
    C(F)(F)F)nco3)C(=O)OCC    		 ethyl 3-methyl-4-{[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl}-1H-pyrrole-2-carboxylate
    41795
    XAL
    ZINC000058650772    		 0 C12 H16 N5 O5 P InChI=1S/C12H16N5O5P/c13-
    11-10-12(15-5-14-11)17(6-
    16-10)8-2-1-7(9(18)3-8)4-
    22-23(19,20)21/h1-2,5-9,1
    8H,3-4H2,(H2,13,14,15)(H2
    ,19,20,21)/t7-,8-,9+/m0/s
    1;
    CZNHTUYPRVHNIW-XHNCKOQMSA-N    		 c1nc(c2c(n1)n(cn2)[C@@H]3C[C@H]([C@@H](C
    =C3)COP(=O)(O)O)O)N; O=P(O)(O)OCC3C=CC(n
    1c2ncnc(c2nc1)N)CC3O; c1nc(c2c(n1)n(cn2)
    C3CC(C(C=C3)COP(=O)(O)O)O)N; Nc1ncnc2n(c
    nc12)[C@@H]3C[C@@H](O)[C@H](CO[P](O)(O)=
    O)C=C3; Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH
    ](CO[P](O)(O)=O)C=C3    		 [(1S,4R,6R)-6-HYDROXY-4-(ADENIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
    41796
    XAM
    ZINC000263620947    		 7 C44 H60 Cl2 N4 O14 InChI=1S/C44H60Cl2N4O14/c
    1-16(2)33-35(53)29(41(56)
    50(33)42-38(59-10)37(62-2
    3(9)51)36(20(6)61-42)64-4
    3(47)57)34(52)28-18(4)11-
    13-24-25(14-12-17(3)27(24
    )28)63-26-15-44(58,39(54)
    21(7)60-26)22(8)49-40(55)
    32-31(46)30(45)19(5)48-32
    /h11,13,16,18,20-22,24-28
    ,33,36-39,42,48,53-54,58H
    ,3,12,14-15H2,1-2,4-10H3,
    (H2,47,57)(H,49,55)/t18-,
    20-,21+,22-,24-,25+,26-,2
    7-,28-,33-,36+,37+,38+,39
    +,42+,44+/m0/s1;
    QOFXLOGWNULKEG-FHIRBROQSA-N    		 Cc1c(c(c([nH]1)C(=O)NC(C)C2(CC(OC(C2O)C)
    OC3CCC(=C)C4C3C=CC(C4C(=O)C5=C(C(N(C5=O)
    C6C(C(C(C(O6)C)OC(=O)N)OC(=O)C)OC)C(C)C)
    O)C)O)Cl)Cl; O=C(OC1C(OC)C(OC(C)C1OC(=O)
    N)N2C(=O)C(=C(O)C2C(C)C)C(=O)C6C(C=CC5C(
    OC3OC(C(O)C(O)(C3)C(NC(=O)c4c(Cl)c(Cl)c(
    n4)C)C)C)CC/C(=C)C56)C)C; CO[C@@H]1[C@H]
    (OC(C)=O)[C@H](OC(N)=O)[C@H](C)O[C@H]1N2
    [C@@H](C(C)C)C(=C(C(=O)[C@H]3[C@@H](C)C=
    C[C@H]4[C@@H](CCC(=C)[C@H]34)O[C@H]5C[C@
    @](O)([C@H](C)NC(=O)c6[nH]c(C)c(Cl)c6Cl)
    [C@H](O)[C@@H](C)O5)C2=O)O; Cc1c(c(c([nH
    ]1)C(=O)N[C@@H](C)[C@@]2(C[C@@H](O[C@@H]
    ([C@H]2O)C)O[C@@H]3CCC(=C)[C@H]4[C@H]3C=
    C[C@@H]([C@@H]4C(=O)C5=C([C@@H](N(C5=O)[
    C@H]6[C@@H]([C@@H]([C@@H]([C@@H](O6)C)OC
    (=O)N)OC(=O)C)OC)C(C)C)O)C)O)Cl)Cl; CO[C
    H]1[CH](OC(C)=O)[CH](OC(N)=O)[CH](C)O[CH
    ]1N2[CH](C(C)C)C(=C(C(=O)[CH]3[CH](C)C=C
    [CH]4[CH](CCC(=C)[CH]34)O[CH]5C[C](O)([C
    H](C)NC(=O)c6[nH]c(C)c(Cl)c6Cl)[CH](O)[C
    H](C)O5)C2=O)O    		 (1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-alpha-L-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-C-[(1S)-1-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}ethyl]-beta-D-ribo-hexopyranoside;
    Amycolamicin
    41797
    XAN
    CHEMBL1424
    DB02134
    ZINC000013517187    		 46 C5 H4 N4 O2 InChI=1S/C5H4N4O2/c10-4-2
    -3(7-1-6-2)8-5(11)9-4/h1H
    ,(H3,6,7,8,9,10,11);
    LRFVTYWOQMYALW-UHFFFAOYSA-N    		 O=C1NC(=O)c2nc[nH]c2N1; c1[nH]c2c(n1)C(=
    O)NC(=O)N2; O=C2c1ncnc1NC(=O)N2    		 XANTHINE
    41798
    XAO
    CHEMBL35107
    DB08740
    ZINC000013532084    		 0 C14 H29 N O2 InChI=1S/C14H29NO2/c1-10(
    2)8-13(16)14(17)12(15)9-1
    1-6-4-3-5-7-11/h10-14,16-
    17H,3-9,15H2,1-2H3/t12-,1
    3-,14+/m0/s1;
    KGYZGGUJJIVOQX-MELADBBJSA-N    		 CC(C)CC(C(C(CC1CCCCC1)N)O)O; CC(C)C[CH](
    O)[CH](O)[CH](N)CC1CCCCC1; CC(C)C[C@H](O
    )[C@H](O)[C@@H](N)CC1CCCCC1; OC(CC(C)C)C
    (O)C(N)CC1CCCCC1; CC(C)C[C@@H]([C@@H]([C
    @H](CC1CCCCC1)N)O)O    		 CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE
    41799
    XAP
    CHEMBL281021    		 6 C3 H10 N2 O InChI=1S/C3H10N2O/c4-2-1-
    3-6-5/h1-5H2;
    VSZFWDPIWSPZON-UHFFFAOYSA-N    		 NCCCON; O(N)CCCN; C(CN)CON 3-AMINOOXY-1-AMINOPROPANE
    41800
    XAQ    		 1 C24 H28 F N3 O4 S InChI=1S/C24H28FN3O4S/c1-
    14(2)18-4-3-5-19-21(23(24
    (29)30)28-22(18)19)15-6-7
    -16(20(25)12-15)13-27-33(
    31,32)17-8-10-26-11-9-17/
    h3-7,12,14,17,26-28H,8-11
    ,13H2,1-2H3,(H,29,30);
    IRQVQJIZYPQYMS-UHFFFAOYSA-N    		 CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CNS(=
    O)(=O)C4CCNCC4)C(=O)O; CC(C)c1cccc2c1[nH
    ]c(C(O)=O)c2c3ccc(CN[S](=O)(=O)C4CCNCC4)
    c(F)c3    		 3-[3-fluoranyl-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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