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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
    41401
    WYC    		 4 C18 H12 Cl F6 N O3 S InChI=1S/C18H12ClF6NO3S/c
    19-12-1-2-14(13(6-12)16(2
    8)29)26-15(27)8-30-7-9-3-
    10(17(20,21)22)5-11(4-9)1
    8(23,24)25/h1-6H,7-8H2,(H
    ,26,27)(H,28,29);
    KDPCUGVFKIBQOY-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)C(=O)O)NC(=O)CSCc2cc(cc(c2)
    C(F)(F)F)C(F)(F)F; OC(=O)c1cc(Cl)ccc1NC(
    =O)CSCc2cc(cc(c2)C(F)(F)F)C(F)(F)F    		 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]ethanoylamino]-5-chloranyl-benzoic acid
    41402
    WYD    		 2 C30 H43 N5 O11 InChI=1S/C30H43N5O11/c1-3
    -10-42-29-23(32-17(2)38)2
    5(40)27(22(15-37)45-29)46
    -30-26(41)28(24(39)21(14-
    36)44-30)43-16-20-13-35(3
    4-33-20)12-19-7-4-6-18(11
    -19)8-5-9-31/h4,6-7,11,13
    ,21-30,36-37,39-41H,3,9-1
    0,12,14-16,31H2,1-2H3,(H,
    32,38)/t21-,22-,23-,24+,2
    5-,26-,27-,28+,29-,30+/m1
    /s1;
    UZRLHTZEARMTAQ-JSXKIBNASA-N    		 CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C
    O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)
    O)OCc3cn(nn3)Cc4cccc(c4)C#CCN)O)O)NC(=O)
    C; CCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO
    )[CH](O)[CH](OCc3cn(Cc4cccc(c4)C#CCN)nn3
    )[CH]2O)[CH](O)[CH]1NC(C)=O; CCCOC1C(C(C
    (C(O1)CO)OC2C(C(C(C(O2)CO)O)OCc3cn(nn3)C
    c4cccc(c4)C#CCN)O)O)NC(=O)C; CCCO[C@@H]1
    O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H]
    (O)[C@H](OCc3cn(Cc4cccc(c4)C#CCN)nn3)[C@
    H]2O)[C@H](O)[C@H]1NC(C)=O    		 ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-(3-azanylprop-1-ynyl)phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-propoxy-oxan-3-yl]ethanamide
    41403
    WYE
    CHEMBL1094017
    ZINC000049072859    		 1 C22 H22 N4 O4 InChI=1S/C22H22N4O4/c1-24
    -5-7-26(8-6-24)15-3-4-23-
    22-19(15)13(12-25(22)2)9-
    18-21(29)20-16(28)10-14(2
    7)11-17(20)30-18/h3-4,9-1
    2,27-28H,5-8H2,1-2H3/b18-
    9-;
    RLZIWQDVHJTWEF-NVMNQCDNSA-N    		 Cn1cc(c2c1nccc2N3CCN(CC3)C)C=C4C(=O)c5c(
    cc(cc5O4)O)O; CN1CCN(CC1)c2ccnc3n(C)cc(\
    C=C4/Oc5cc(O)cc(O)c5C4=O)c23; Cn1cc(c2c1
    nccc2N3CCN(CC3)C)/C=C\4/C(=O)c5c(cc(cc5O
    4)O)O; CN1CCN(CC1)c2ccnc3n(C)cc(C=C4Oc5c
    c(O)cc(O)c5C4=O)c23    		 (2Z)-4,6-dihydroxy-2-{[1-methyl-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene}-1-benzofuran-3(2H)-one
    41404
    WYF
    ZINC000043206121    		 1 C21 H18 N2 O5 InChI=1S/C21H18N2O5/c1-27
    -12-2-3-15-13(8-12)14(16-
    10-22-4-5-23(15)16)9-19-2
    1(26)20-17(25)6-11(24)7-1
    8(20)28-19/h2-3,6-9,22,24
    -25H,4-5,10H2,1H3/b19-9-;
    HUEDLQSVQCSQPS-OCKHKDLRSA-N    		 O=C1c5c(O)cc(O)cc5O/C1=C\c3c2cc(OC)ccc2n
    4c3CNCC4; COc1ccc2c(c1)c(c3n2CCNC3)/C=C\
    4/C(=O)c5c(cc(cc5O4)O)O; COc1ccc2n3CCNCc
    3c(C=C4Oc5cc(O)cc(O)c5C4=O)c2c1; COc1ccc
    2c(c1)c(c3n2CCNC3)C=C4C(=O)c5c(cc(cc5O4)
    O)O; COc1ccc2n3CCNCc3c(\C=C4/Oc5cc(O)cc(
    O)c5C4=O)c2c1    		 (2Z)-4,6-dihydroxy-2-[(8-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)methylidene]-1-benzofuran-3(2H)-one
    41405
    WYG    		 1 C12 H14 N4 O3 InChI=1S/C12H14N4O3/c17-1
    0(18)5-8-6-16(3-4-19-8)12
    -9-1-2-13-11(9)14-7-15-12
    /h1-2,7-8H,3-6H2,(H,17,18
    )(H,13,14,15)/t8-/m1/s1;
    PRFABXNJKOXNTN-MRVPVSSYSA-N    		 c3cc2c(N1CC(CC(=O)O)OCC1)ncnc2n3; c1c[nH
    ]c2c1c(ncn2)N3CCOC(C3)CC(=O)O; c1c[nH]c2
    c1c(ncn2)N3CCO[C@@H](C3)CC(=O)O; OC(=O)C
    [CH]1CN(CCO1)c2ncnc3[nH]ccc23; OC(=O)C[C
    @@H]1CN(CCO1)c2ncnc3[nH]ccc23    		 [(2R)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid
    41406
    WYH
    CHEMBL269236
    ZINC000019418965    		 1 C11 H12 N2 InChI=1S/C11H12N2/c1-2-4-
    10-8(3-1)9-5-6-12-7-11(9)
    13-10/h1-4,12-13H,5-7H2;
    CFTOTSJVQRFXOF-UHFFFAOYSA-N    		 C1Cc2c(CN1)[nH]c3ccccc23; c1ccc2c(c1)c3c
    ([nH]2)CNCC3    		 2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
    41407
    WYI
    ZINC000169702584    		 2 C27 H36 N10 O3 InChI=1S/C27H36N10O3/c1-2
    7(2,3)21-12-22(35-36(21)4
    )31-23-19-14-29-34-24(19)
    33-25(32-23)30-20(17-8-6-
    5-7-9-17)16-40-26(38)37-1
    0-11-39-18(13-28)15-37/h5
    -9,12,14,18,20H,10-11,13,
    15-16,28H2,1-4H3,(H3,29,3
    0,31,32,33,34,35)/t18-,20
    +/m1/s1;
    GBYIGABHIVTTLD-QUCCMNQESA-N    		 CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)N[C
    @@H](COC(=O)N4CCO[C@@H](C4)CN)c5ccccc5;
    Cn1nc(Nc2nc(N[CH](COC(=O)N3CCO[CH](CN)C3
    )c4ccccc4)nc5[nH]ncc25)cc1C(C)(C)C; CC(C
    )(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC(COC(
    =O)N1CC(CN)OCC1)c1ccccc1; CC(C)(C)c1cc(n
    n1C)Nc2c3cn[nH]c3nc(n2)NC(COC(=O)N4CCOC(
    C4)CN)c5ccccc5; Cn1nc(Nc2nc(N[C@@H](COC(
    =O)N3CCO[C@H](CN)C3)c4ccccc4)nc5[nH]ncc2
    5)cc1C(C)(C)C    		 (2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2R)-2-(aminomethyl)morpholine-4-carboxylate
    41408
    WYJ    		 1 C16 H18 N4 O2 InChI=1S/C16H18N4O2/c1-10
    -6-20(7-11(8-21)22-10)16-
    14-12-4-2-3-5-13(12)19-15
    (14)17-9-18-16/h2-5,9-11,
    21H,6-8H2,1H3,(H,17,18,19
    )/t10-,11+/m1/s1;
    SSHCMXMCAMBDLI-MNOVXSKESA-N    		 CC1CN(CC(O1)CO)c2c3c4ccccc4[nH]c3ncn2; C
    [C@@H]1CN(C[C@H](O1)CO)c2c3c4ccccc4[nH]c
    3ncn2; C[CH]1CN(C[CH](CO)O1)c2ncnc3[nH]c
    4ccccc4c23; c4cc2c(c1c(ncnc1n2)N3CC(C)OC
    (CO)C3)cc4; C[C@@H]1CN(C[C@@H](CO)O1)c2n
    cnc3[nH]c4ccccc4c23    		 [(2S,6R)-6-methyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanol
    41409
    WYK    		 0 C6 H14 N4 O3 InChI=1S/C6H14N4O3/c7-4(5
    (12)13)1-3(11)2-10-6(8)9/
    h3-4,11H,1-2,7H2,(H,12,13
    )(H4,8,9,10)/t3-,4-/m0/s1;
    OPCBKDJCJYBGTQ-IMJSIDKUSA-N    		 [H]/N=C(/N)\NC[C@H](C[C@@H](C(=O)O)N)O;
    C(C(CNC(=N)N)O)C(C(=O)O)N; N[CH](C[CH](O
    )CNC(N)=N)C(O)=O; N[C@@H](C[C@H](O)CNC(N
    )=N)C(O)=O    		 (2S,4S)-4-hydroxy-L-arginine;
    (2S,4S)-2-azanyl-5-carbamimidamido-4-oxidanyl-pentanoic acid
    41410
    WYL    		 6 C50 H62 N14 O6 S2 InChI=1S/C50H62N14O6S2/c1
    -29(2)42(47(68)63-25-34(6
    6)22-38(63)46(67)55-37(27
    -65)32-11-13-33(14-12-32)
    43-31(4)54-28-71-43)64-26
    -40(58-60-64)69-21-7-6-18
    -61-19-9-20-62(30(3)24-61
    )49-53-17-15-36(56-49)45-
    57-48(70-59-45)50(5)16-8-
    10-39-41(50)35(23-51)44(5
    2)72-39/h11-15,17,26,28-3
    0,34,37-38,42,65-66H,6-10
    ,16,18-22,24-25,27,52H2,1
    -5H3,(H,55,67)/t30-,34+,3
    7-,38-,42-,50-/m0/s1;
    DQRZNYPHOWVXPQ-YDUPODKQSA-N    		 Cc1c(scn1)c2ccc(cc2)[C@H](CO)NC(=O)[C@@H
    ]3C[C@H](CN3C(=O)[C@H](C(C)C)n4cc(nn4)OC
    CCCN5CCCN([C@H](C5)C)c6nccc(n6)c7nc(on7)
    [C@]8(CCCc9c8c(c(s9)N)C#N)C)O; CC(C)[CH]
    (n1cc(OCCCCN2CCCN([CH](C)C2)c3nccc(n3)c4
    noc(n4)[C]5(C)CCCc6sc(N)c(C#N)c56)nn1)C(
    =O)N7C[CH](O)C[CH]7C(=O)N[CH](CO)c8ccc(c
    c8)c9scnc9C; Cc1c(scn1)c2ccc(cc2)C(CO)NC
    (=O)C3CC(CN3C(=O)C(C(C)C)n4cc(nn4)OCCCCN
    5CCCN(C(C5)C)c6nccc(n6)c7nc(on7)C8(CCCc9
    c8c(c(s9)N)C#N)C)O; CC(C)[C@H](n1cc(OCCC
    CN2CCCN([C@@H](C)C2)c3nccc(n3)c4noc(n4)[
    C@@]5(C)CCCc6sc(N)c(C#N)c56)nn1)C(=O)N7C
    [C@H](O)C[C@H]7C(=O)N[C@@H](CO)c8ccc(cc8
    )c9scnc9C    		 (2S,4R)-1-[(2S)-2-[4-[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]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    41411
    WYN
    CHEMBL1893890
    ZINC000000900717    		 2 C12 H15 N2 O3 P S InChI=1S/C12H15N2O3PS/c1-
    3-15-18(19,16-4-2)17-12-9
    -13-10-7-5-6-8-11(10)14-1
    2/h5-9H,3-4H2,1-2H3;
    JYQUHIFYBATCCY-UHFFFAOYSA-N    		 CCOP(=S)(OCC)Oc1cnc2ccccc2n1; CCO[P](=S)
    (OCC)Oc1cnc2ccccc2n1    		 quinalphos;
    O,O-diethyl O-(quinoxalin-2-yl) phosphorothioate
    41412
    WYO    		 1 C14 H16 Cl2 O3 InChI=1S/C14H16Cl2O3/c15-
    12-6-5-10(7-13(12)16)19-8
    -9-3-1-2-4-11(9)14(17)18/
    h5-7,9,11H,1-4,8H2,(H,17,
    18)/t9-,11-/m0/s1;
    QHYRPWZFRRIKQC-ONGXEEELSA-N    		 c1cc(c(cc1OC[C@@H]2CCCC[C@@H]2C(=O)O)Cl)
    Cl; OC(=O)[C@H]1CCCC[C@H]1COc2ccc(Cl)c(C
    l)c2; c1cc(c(cc1OCC2CCCCC2C(=O)O)Cl)Cl;
    O=C(O)C1CCCCC1COc1ccc(Cl)c(Cl)c1; OC(=O)
    [CH]1CCCC[CH]1COc2ccc(Cl)c(Cl)c2    		 (1S,2R)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid
    41413
    WYP    		 2 C34 H20 Fe N4 InChI=1S/C34H20N4.Fe/c1-2
    -26-27-17-19-31(37-27)33(
    22-9-5-3-6-10-22)29-15-13
    -24(35-29)21-25-14-16-30(
    36-25)34(23-11-7-4-8-12-2
    3)32-20-18-28(26)38-32;/h
    1,3-21H;/q-2;+2/b24-21-,2
    5-21-,27-26-,28-26-,33-29
    -,33-31-,34-30-,34-32-;;
    REUZHWAQZCOEAH-GGYHVSAHSA-N    		 C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=Cc6ccc(n
    6[Fe][N@]23)C(=C7C=CC1=N7)c8ccccc8)C=C5;
    C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=Cc6ccc(
    n6[Fe][N]23)C(=C7C=CC1=N7)c8ccccc8)C=C5;
    C#CC1=C2C=CC3=C(C4=[N]5C(=Cc6ccc7n6[Fe]
    5(N23)[N]8=C1C=CC8=C7c9ccccc9)C=C4)c1ccc
    cc1    		 5-Ethynyl-10,20-diphenylporphyrin containing FE
    41414
    WYQ
    CHEMBL4557100
    ZINC000072271711    		 8 C21 H27 N5 O6 S InChI=1S/C21H27N5O6S/c1-6
    -8-15-17-18(26(5)24-15)20
    (27)23-19(22-17)14-11-13(
    9-10-16(14)31-7-2)33(29,3
    0)25-21(28)32-12(3)4/h9-1
    2H,6-8H2,1-5H3,(H,25,28)(
    H,22,23,27);
    RGTRFWTZGHUUBF-UHFFFAOYSA-N    		 O=C(OC(C)C)NS(=O)(=O)c3cc(C1=Nc2c(C(=O)N
    1)n(nc2CCC)C)c(OCC)cc3; CCCc1c2c(n(n1)C)
    C(=O)NC(=N2)c3cc(ccc3OCC)S(=O)(=O)NC(=O)
    OC(C)C; CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(c
    cc3OCC)[S](=O)(=O)NC(=O)OC(C)C    		 propan-2-yl {[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl}carbamate
    41415
    WYR    		 1 C34 H46 F N5 O7 InChI=1S/C34H46FN5O7/c1-2
    0(2)16-27(31(43)38-26(18-
    24-14-15-36-30(24)42)29(4
    1)33(45)37-21(3)4)39-32(4
    4)28(17-22-10-12-25(35)13
    -11-22)40-34(46)47-19-23-
    8-6-5-7-9-23/h5-13,20-21,
    24,26-29,41H,14-19H2,1-4H
    3,(H,36,42)(H,37,45)(H,38
    ,43)(H,39,44)(H,40,46)/t2
    4-,26-,27-,28-,29+/m0/s1;
    BQVFQZWCCRSJJV-MZCDCCSRSA-N    		 Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(C
    C(C)C)C(=O)NC(CC1CCNC1=O)C(O)C(=O)NC(C)C
    ; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC
    1=O)[C@H](C(=O)NC(C)C)O)NC(=O)[C@H](Cc2c
    cc(cc2)F)NC(=O)OCc3ccccc3; CC(C)C[C@H](N
    C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2
    )C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C
    (=O)NC(C)C; CC(C)C[CH](NC(=O)[CH](Cc1ccc
    (F)cc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C[CH]
    3CCNC3=O)[CH](O)C(=O)NC(C)C; CC(C)CC(C(=
    O)NC(CC1CCNC1=O)C(C(=O)NC(C)C)O)NC(=O)C(
    Cc2ccc(cc2)F)NC(=O)OCc3ccccc3    		 N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(propan-2-yl)amino]butan-2-yl}-L-leucinamide;
    GSK3487016A
    41416
    WYS
    CHEMBL261919
    ZINC000000896311    		 2 C10 H14 N O5 P S InChI=1S/C10H14NO5PS/c1-3
    -14-17(18,15-4-2)16-10-7-
    5-9(6-8-10)11(12)13/h5-8H
    ,3-4H2,1-2H3;
    LCCNCVORNKJIRZ-UHFFFAOYSA-N    		 CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O; CCO[P](
    =S)(OCC)Oc1ccc(cc1)[N](=O)=O; S=P(Oc1ccc
    (cc1)N(=O)=O)(OCC)OCC    		 parathion;
    O,O-diethyl O-(4-nitrophenyl) phosphorothioate
    41417
    WYT    		 2 C25 H29 Cl N6 O3 InChI=1S/C25H29ClN6O3/c1-
    4-23(33)28-17-6-5-7-19(14
    -17)35-24-20(26)16-27-25(
    30-24)29-21-9-8-18(15-22(
    21)34-3)32-12-10-31(2)11-
    13-32/h5-9,14-16H,4,10-13
    H2,1-3H3,(H,28,33)(H,27,2
    9,30);
    SDGJBAUIGHSMRI-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(cc3OC)N4CCN(
    C)CC4)ncc2Cl)c1; CCC(=O)Nc1cccc(c1)Oc2c(
    cnc(n2)Nc3ccc(cc3OC)N4CCN(CC4)C)Cl    		 ~{N}-[3-[5-chloranyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]oxyphenyl]propanamide
    41418
    WYU    		 1 C22 H26 N8 O S InChI=1S/C22H26N8OS/c1-13
    -12-25-8-4-10-30(13)21-26
    -9-6-15(27-21)19-28-20(31
    -29-19)22(2)7-3-5-16-17(2
    2)14(11-23)18(24)32-16/h6
    ,9,13,25H,3-5,7-8,10,12,2
    4H2,1-2H3/t13-,22-/m0/s1;
    ITTALXOYNGAVCQ-XMHCIUCPSA-N    		 C[C@H]1CNCCCN1c2nccc(n2)c3nc(on3)[C@]4(C
    CCc5c4c(c(s5)N)C#N)C; CC1CNCCCN1c2nccc(n
    2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C; C[C
    H]1CNCCCN1c2nccc(n2)c3noc(n3)[C]4(C)CCCc
    5sc(N)c(C#N)c45; C[C@H]1CNCCCN1c2nccc(n2
    )c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45    		 (4S)-2-azanyl-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
    41419
    WYV
    CHEMBL1949899    		 3 C35 H62 N7 O17 P3 S InChI=1S/C35H62N7O17P3S/c
    1-4-5-6-7-8-9-10-11-12-13
    -14-15-26(44)63-19-18-37-
    25(43)16-17-38-33(47)30(4
    6)35(2,3)21-56-62(53,54)5
    9-61(51,52)55-20-24-29(58
    -60(48,49)50)28(45)34(57-
    24)42-23-41-27-31(36)39-2
    2-40-32(27)42/h22-24,28-3
    0,34,45-46H,4-21H2,1-3H3,
    (H,37,43)(H,38,47)(H,51,5
    2)(H,53,54)(H2,36,39,40)(
    H2,48,49,50)/t24-,28-,29-
    ,30?,34-/m1/s1;
    DUAFKXOFBZQTQE-XVDJLSDJSA-N    		 CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C
    )(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cn
    c3c2ncnc3N)O)OP(=O)(O)O)O; n1c(c2c(nc1)n
    (cn2)C3C(C(C(COP(OP(OCC(C)(C)C(C(=O)NCCC
    (NCCSC(CCCCCCCCCCCCC)=O)=O)O)(=O)O)(O)=O
    )O3)OP(O)(O)=O)O)N; CCCCCCCCCCCCCC(=O)SC
    CNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[
    P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O
    )(O)=O)n2cnc3c(N)ncnc23; CCCCCCCCCCCCCC(
    =O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(
    =O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@
    @H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23; CCCCC
    CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)
    (C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@
    H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O
    )O    		 myristoyl coenzyme A;
    ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] tetradecanethioate
    41420
    WYW
    CHEMBL1553726
    ZINC000002014879    		 1 C12 H16 N3 O3 P S InChI=1S/C12H16N3O3PS/c1-
    3-16-19(20,17-4-2)18-12-1
    3-10-15(14-12)11-8-6-5-7-
    9-11/h5-10H,3-4H2,1-2H3;
    AMFGTOFWMRQMEM-UHFFFAOYSA-N    		 CCO[P](=S)(OCC)Oc1ncn(n1)c2ccccc2; CCOP(
    =S)(OCC)Oc1ncn(n1)c1ccccc1; CCOP(=S)(OCC
    )Oc1ncn(n1)c2ccccc2    		 triazophos;
    O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) phosphorothioate
    41421
    WYX    		 4 C21 H24 N8 O InChI=1S/C21H24N8O/c1-27-
    17-6-4-3-5-16(17)20(30)28
    (2)18-12-23-21(26-19(18)2
    7)25-14-11-24-29(13-14)15
    -7-9-22-10-8-15/h3-6,11-1
    3,15,22H,7-10H2,1-2H3,(H,
    23,25,26);
    LKOFXMLMYKWELM-UHFFFAOYSA-N    		 CN1C(=O)c2ccccc2N(C)c3nc(Nc4cnn(c4)C5CCN
    CC5)ncc13; CN1c2ccccc2C(=O)N(c3c1nc(nc3)
    Nc4cnn(c4)C5CCNCC5)C    		 5,11-dimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
    41422
    WYY    		 1 C14 H18 N4 O2 InChI=1S/C14H18N4O2/c19-1
    2(20)4-3-10-2-1-7-18(8-10
    )14-11-5-6-15-13(11)16-9-
    17-14/h5-6,9-10H,1-4,7-8H
    2,(H,19,20)(H,15,16,17)/t
    10-/m0/s1;
    ADFCTPSWZLLXQI-JTQLQIEISA-N    		 c1c[nH]c2c1c(ncn2)N3CCCC(C3)CCC(=O)O; OC
    (=O)CC[CH]1CCCN(C1)c2ncnc3[nH]ccc23; OC(
    =O)CC[C@@H]1CCCN(C1)c2ncnc3[nH]ccc23; c1
    3c(ncnc1N2CCCC(CCC(O)=O)C2)ncc3; c1c[nH]
    c2c1c(ncn2)N3CCC[C@H](C3)CCC(=O)O    		 3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid
    41423
    WZ0
    CHEMBL251680
    DB11390
    ZINC000000608284    		 1 C14 H16 Cl O5 P S InChI=1S/C14H16ClO5PS/c1-
    4-17-21(22,18-5-2)20-10-6
    -7-11-9(3)13(15)14(16)19-
    12(11)8-10/h6-8H,4-5H2,1-
    3H3;
    BXNANOICGRISHX-UHFFFAOYSA-N    		 CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(=C2C)Cl
    ; CCO[P](=S)(OCC)Oc1ccc2C(=C(Cl)C(=O)Oc2
    c1)C; CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(C
    l)=C2C    		 coumaphos;
    O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl) O,O-diethyl phosphorothioate
    41424
    WZ1    		 0 C13 H24 O10 S InChI=1S/C13H24O10S/c1-21
    -12-10(20)11(7(17)5(3-15)
    22-12)24-13-9(19)8(18)6(1
    6)4(2-14)23-13/h4-20H,2-3
    H2,1H3/t4-,5-,6-,7-,8+,9+
    ,10+,11+,12+,13-/m1/s1;
    SCFDSIKLIGFXRA-ZEEOCKJESA-N    		 CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)
    O)S[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO
    )O)O)O)O; S(C1C(O)C(OC)OC(CO)C1O)C2OC(C(
    O)C(O)C2O)CO; COC1C(C(C(C(O1)CO)O)SC2C(C
    (C(C(O2)CO)O)O)O)O; CO[CH]1O[CH](CO)[CH]
    (O)[CH](S[CH]2O[CH](CO)[CH](O)[CH](O)[CH
    ]2O)[CH]1O; CO[C@H]1O[C@H](CO)[C@@H](O)[
    C@H](S[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[
    C@@H]2O)[C@@H]1O    		 methyl 3-S-alpha-D-mannopyranosyl-3-thio-alpha-D-mannopyranoside;
    Methyl(alpha-D-mannopyranosyl)-(1->3)-S-alpha-D-mannopyranoside
    41425
    WZ2    		 0 C19 H34 O15 S InChI=1S/C19H34O15S/c1-30
    -17-15(29)16(35-19-14(28)
    12(26)9(23)6(3-21)34-19)1
    0(24)7(33-17)4-31-18-13(2
    7)11(25)8(22)5(2-20)32-18
    /h5-29H,2-4H2,1H3/t5-,6-,
    7-,8-,9-,10-,11+,12+,13+,
    14+,15+,16+,17+,18+,19-/m
    1/s1;
    MECMOIIFPKBROO-OINXDFOBSA-N    		 COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O
    )SC3C(C(C(C(O3)CO)O)O)O)O; CO[CH]1O[CH](
    CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH
    ](O)[CH](S[CH]3O[CH](CO)[CH](O)[CH](O)[C
    H]3O)[CH]1O; CO[C@@H]1[C@H]([C@H]([C@@H]
    ([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C
    @H](O2)CO)O)O)O)O)S[C@@H]3[C@H]([C@H]([C
    @@H]([C@H](O3)CO)O)O)O)O; CO[C@H]1O[C@H]
    (CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@
    H]2O)[C@@H](O)[C@H](S[C@H]3O[C@H](CO)[C@
    @H](O)[C@H](O)[C@@H]3O)[C@@H]1O; S(C2C(O
    )C(OC)OC(COC1OC(CO)C(O)C(O)C1O)C2O)C3OC(
    C(O)C(O)C3O)CO    		 methyl alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-3-thio-alpha-D-mannopyranoside;
    Methyl(alpha-D-mannopyranosyl)-(1->3)-S-[(alpha-D-mannopyranosyl)-(1->6)]-alpha-D-mannopyranoside
    41426
    WZ4    		 0 C33 H57 N O25 S InChI=1S/C33H57NO25S/c1-8
    (38)34-14-20(44)15(39)9(3
    -35)53-29(14)59-28-23(47)
    17(41)10(4-36)54-32(28)58
    -27-19(43)12(55-30(51-2)2
    6(27)50)6-52-31-24(48)21(
    45)18(42)13(56-31)7-60-33
    -25(49)22(46)16(40)11(5-3
    7)57-33/h9-33,35-37,39-50
    H,3-7H2,1-2H3,(H,34,38)/t
    9-,10-,11-,12-,13-,14-,15
    -,16-,17-,18-,19-,20-,21+
    ,22+,23+,24+,25+,26+,27+,
    28+,29+,30-,31+,32-,33-/m
    1/s1;
    ROKHVBHTOKKHED-VJVCVSGKSA-N    		 CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CS[C@H]3O
    [C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H
    ](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@
    H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C
    @@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC
    (C)=O)[C@@H]1O; CC(=O)NC1C(C(C(OC1OC2C(C
    (C(OC2OC3C(C(OC(C3O)OC)COC4C(C(C(C(O4)CS
    C5C(C(C(C(O5)CO)O)O)O)O)O)O)O)CO)O)O)CO)
    O)O; CO[CH]1O[CH](CO[CH]2O[CH](CS[CH]3O[
    CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH](
    O)[CH]2O)[CH](O)[CH](O[CH]4O[CH](CO)[CH]
    (O)[CH](O)[CH]4O[CH]5O[CH](CO)[CH](O)[CH
    ](O)[CH]5NC(C)=O)[CH]1O; O=C(NC5C(O)C(O)
    C(OC5OC4C(O)C(O)C(OC4OC1C(O)C(OC(OC)C1O)
    COC3OC(CSC2OC(C(O)C(O)C2O)CO)C(O)C(O)C3O
    )CO)CO)C; CC(=O)N[C@@H]1[C@H]([C@@H]([C@
    H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@
    @H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@H]3O)O
    C)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C
    S[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O
    )O)O)O)O)O)O)CO)O)O)CO)O)O    		 methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-6-thio -alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranoside;
    Methyl(2-deoxy-2-acetamido-beta-D-glucopyranosyl)-(1->2)-ALPHA-D-MANNOPYRANOSYL-(1->3)-[ALPHA-D-MANNOPYRANOSYL-(1->6)-6 -THIO-ALPHA-D-MANNOPYRANOSYL-(1->6)]-BETA-D-MANNOPYRANOSIDE
    41427
    WZ6
    CHEMBL4777069    		 5 C27 H31 F3 N2 O4 InChI=1S/C27H31F3N2O4/c1-
    6-35-11-12-36-22-15-18-17
    (25(2,3)9-10-26(18,4)5)14
    -21(22)32-20-8-7-16(23(33
    )34)13-19(20)31-24(32)27(
    28,29)30/h7-8,13-15H,6,9-
    12H2,1-5H3,(H,33,34);
    FKCNXNPZSKIRIX-UHFFFAOYSA-N    		 CCOCCOc1cc2c(cc1n3c4ccc(cc4nc3C(F)(F)F)C
    (O)=O)C(C)(C)CCC2(C)C; CCOCCOc1cc2c(cc1n
    3c4ccc(cc4nc3C(F)(F)F)C(=O)O)C(CCC2(C)C)
    (C)C    		 1-[3-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
    41428
    WZ7
    ZINC000095413916    		 2 C11 H13 N3 O InChI=1S/C11H13N3O/c12-11
    (15)8-5-6-13-10(7-8)14-9-
    3-1-2-4-9/h1-2,5-7,9H,3-4
    H2,(H2,12,15)(H,13,14);
    NDEZMUYBKJXUGJ-UHFFFAOYSA-N    		 c1cnc(cc1C(=O)N)NC2CC=CC2; c2cnc(NC1CC=C
    C1)cc2C(=O)N; NC(=O)c1ccnc(NC2CC=CC2)c1    		 2-[(cyclopent-3-en-1-yl)amino]pyridine-4-carboxamide
    41429
    WZ8
    ZINC000206084185    		 2 C23 H28 N8 O InChI=1S/C23H28N8O/c1-16(
    2)19-15-27-31-21(19)28-23
    (32-18-8-5-10-24-14-18)29
    -22(31)25-13-17-7-3-4-9-2
    0(17)30-12-6-11-26-30/h3-
    4,6-7,9,11-12,15-16,18,24
    H,5,8,10,13-14H2,1-2H3,(H
    ,25,28,29)/t18-/m1/s1;
    LSGRZENCFIIHNV-GOSISDBHSA-N    		 CC(C)c1cnn2c1nc(nc2NCc3ccccc3n4cccn4)O[C
    @@H]5CCCNC5; CC(C)c1cnn2c(NCc3ccccc3n4cc
    cn4)nc(O[CH]5CCCNC5)nc12; CC(C)c1cnn2c(N
    Cc3ccccc3n4cccn4)nc(O[C@@H]5CCCNC5)nc12;
    CC(C)c1cnn2c1nc(nc2NCc3ccccc3n4cccn4)OC
    5CCCNC5    		 2-[(3R)-piperidin-3-yl]oxy-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
    41430
    WZ9    		 1 C14 H13 N3 O InChI=1S/C14H13N3O/c15-11
    -7-4-8-12-13(11)16-14(18)
    17(12)9-10-5-2-1-3-6-10/h
    1-8H,9,15H2,(H,16,18);
    RSMYBWVNPVYYCQ-UHFFFAOYSA-N    		 Nc1cccc2N(Cc3ccccc3)C(=O)Nc12; c1ccc(cc1
    )CN2c3cccc(c3NC2=O)N    		 7-azanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one
    41431
    WZA
    CHEMBL190628
    ZINC000003975452    		 1 C19 H27 N O5 S InChI=1S/C19H27NO5S/c1-19
    -8-7-12-13(15(19)5-6-18(1
    9)21)4-3-11-9-17(25-26(20
    ,22)23)16(24-2)10-14(11)1
    2/h9-10,12-13,15,18,21H,3
    -8H2,1-2H3,(H2,20,22,23)/
    t12-,13+,15-,18-,19-/m0/s
    1;
    RWIXFHUXVURZCZ-SSTWWWIQSA-N    		 CC12CCC3c4cc(c(cc4CCC3C1CCC2O)OS(=O)(=O)
    N)OC; C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3
    [C@@H]1CC[C@@H]2O)OS(=O)(=O)N)OC; COc1cc
    2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]
    3CCc2cc1O[S](N)(=O)=O; COc1cc2[CH]3CC[C]
    4(C)[CH](O)CC[CH]4[CH]3CCc2cc1O[S](N)(=O
    )=O; O=S(=O)(Oc1cc4c(cc1OC)C3CCC2(C(CCC2
    O)C3CC4)C)N    		 (9BETA,14BETA,17BETA)-17-HYDROXY-2-METHOXYESTRA-1,3,5(10)-TRIEN-3-YL SULFAMATE
    41432
    WZB
    CHEMBL425287
    ZINC000013488120    		 2 C20 H30 N2 O6 S2 InChI=1S/C20H30N2O6S2/c1-
    3-12-10-16-13(11-18(12)27
    -29(21,23)24)4-5-15-14(16
    )8-9-20(2)17(15)6-7-19(20
    )28-30(22,25)26/h10-11,14
    -15,17,19H,3-9H2,1-2H3,(H
    2,21,23,24)(H2,22,25,26)/
    t14-,15+,17-,19-,20-/m0/s
    1;
    LDOGEZTUWBORPG-SSGANFLRSA-N    		 CCc1cc2c(cc1OS(=O)(=O)N)CCC3C2CCC4(C3CCC
    4OS(=O)(=O)N)C; CCc1cc2[C@H]3CC[C@]4(C)[
    C@H](CC[C@H]4[C@@H]3CCc2cc1O[S](N)(=O)=O
    )O[S](N)(=O)=O; O=S(=O)(Oc1cc4c(cc1CC)C3
    CCC2(C(CCC2OS(=O)(=O)N)C3CC4)C)N; CCc1cc
    2c(cc1OS(=O)(=O)N)CC[C@@H]3[C@@H]2CC[C@]
    4([C@H]3CC[C@@H]4OS(=O)(=O)N)C; CCc1cc2[
    CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CCc2cc1O[S
    ](N)(=O)=O)O[S](N)(=O)=O    		 (9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),2,4-TRIENE-3,17-DIYL DISULFAMATE;
    2-ETHYLESTRADIOL 3,17-O,O-BIS-SULFAMATE
    41433
    WZC
    CHEMBL374721
    ZINC000029133617    		 2 C19 H27 N O5 S InChI=1S/C19H27NO5S/c1-19
    -8-7-12-13(15(19)5-6-18(1
    9)25-26(20,22)23)4-3-11-9
    -16(21)17(24-2)10-14(11)1
    2/h9-10,12-13,15,18,21H,3
    -8H2,1-2H3,(H2,20,22,23)/
    t12-,13+,15-,18-,19-/m0/s
    1;
    AOEHUXLJSHGXHN-SSTWWWIQSA-N    		 COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@
    @H]3CCc2cc1O)O[S](N)(=O)=O; COc1cc2[CH]3
    CC[C]4(C)[CH](CC[CH]4[CH]3CCc2cc1O)O[S](
    N)(=O)=O; C[C@]12CC[C@@H]3c4cc(c(cc4CC[C
    @H]3[C@@H]1CC[C@@H]2OS(=O)(=O)N)O)OC; CC
    12CCC3c4cc(c(cc4CCC3C1CCC2OS(=O)(=O)N)O)
    OC; O=S(=O)(OC4CCC3C2C(c1cc(OC)c(O)cc1CC
    2)CCC34C)N    		 (13ALPHA,14BETA,17ALPHA)-3-HYDROXY-2-METHOXYESTRA-1,3,5(10)-TRIEN-17-YL SULFAMATE;
    2-METHOXYESTRADIOL 17-O-SULFAMATE
    41434
    WZD
    CHEMBL5191268
    ZINC000000513005    		 4 C12 H11 N3 O InChI=1S/C12H11N3O/c1-2-6
    -11-10(5-1)14-12(15-11)13
    -8-9-4-3-7-16-9/h1-7H,8H2
    ,(H2,13,14,15);
    VVXTVMPZTWGDLF-UHFFFAOYSA-N    		 c1ccc2c(c1)[nH]c(n2)NCc3ccco3; C(Nc1[nH]
    c2ccccc2n1)c3occc3; c1cccc2c1nc(n2)NCc3c
    cco3    		 N-[(furan-2-yl)methyl]-1H-benzimidazol-2-amine
    41435
    WZF    		 2 C16 H15 N3 O InChI=1S/C16H15N3O/c17-16
    -18-11-13-6-7-14(10-15(13
    )19-16)20-9-8-12-4-2-1-3-
    5-12/h1-7,10-11H,8-9H2,(H
    2,17,18,19);
    OERLCDQFGMSRQW-UHFFFAOYSA-N    		 Nc1ncc2ccc(OCCc3ccccc3)cc2n1; c1ccc(cc1)
    CCOc2ccc3cnc(nc3c2)N    		 7-(2-phenylethoxy)quinazolin-2-amine
    41436
    WZG    		 2 C22 H38 N7 O16 P3 S InChI=1S/C22H38N7O16P3S/c
    1-22(2,17(32)20(33)25-5-4
    -13(30)24-6-7-49-3)9-42-4
    8(39,40)45-47(37,38)41-8-
    12-16(44-46(34,35)36)15(3
    1)21(43-12)29-11-28-14-18
    (23)26-10-27-19(14)29/h10
    -12,15-17,21,31-32H,4-9H2
    ,1-3H3,(H,24,30)(H,25,33)
    (H,37,38)(H,39,40)(H2,23,
    26,27)(H2,34,35,36)/t12-,
    15-,16-,17+,21-/m1/s1;
    NYNSZKVCAZNSEH-GORZOVPNSA-N    		 CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O
    )(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[
    C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23; n2c
    nc1n(cnc1c2N)C3C(C(C(O3)COP(O)(=O)OP(O)(
    =O)OCC(C)(C)C(O)C(=O)NCCC(NCCSC)=O)OP(O)
    (=O)O)O; CSCCNC(=O)CCNC(=O)[CH](O)C(C)(C
    )CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH
    ](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23;
    CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSC)O; CC(C)(COP(=O)(O)OP(=O)(O)OC[C@
    @H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N
    )O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC)O    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(methylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl dihydrogen diphosphate (non-preferred name)
    41437
    WZJ
    ZINC000000163149    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-4-5(
    2)6(8-3)7(9)10/h5-6,8H,4H
    2,1-3H3,(H,9,10)/t5-,6+/m
    1/s1;
    KSPIYJQBLVDRRI-RITPCOANSA-N    		 CC[CH](C)[CH](NC)C(O)=O; N(C)C(C(=O)O)C(
    C)CC; CCC(C)C(C(=O)O)NC; CC[C@@H](C)[C@H
    ](NC)C(O)=O; CC[C@@H](C)[C@@H](C(=O)O)NC    		 N-methyl-L-alloisoleucine
    41438
    WZK    		 2 C24 H22 Cl N3 O2 S InChI=1S/C24H22ClN3O2S/c1
    -27(2)19-6-8-20(9-7-19)28
    (14-21-11-18(25)15-31-21)
    23(30)10-17-13-26-12-16-4
    -3-5-22(29)24(16)17/h3-9,
    11-13,15,29H,10,14H2,1-2H
    3;
    MFBXSZVUWIECDS-UHFFFAOYSA-N    		 Clc1cc(CN(C(=O)Cc2cncc3cccc(O)c32)c2ccc(
    cc2)N(C)C)sc1; CN(C)c1ccc(cc1)N(Cc2cc(cs
    2)Cl)C(=O)Cc3cncc4c3c(ccc4)O; CN(C)c1ccc
    (cc1)N(Cc2scc(Cl)c2)C(=O)Cc3cncc4cccc(O)
    c34    		 N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(5-hydroxyisoquinolin-4-yl)acetamide
    41439
    WZL    		 1 C14 H11 Br N2 O InChI=1S/C14H11BrN2O/c15-
    11-7-4-8-12-13(11)16-14(1
    8)17(12)9-10-5-2-1-3-6-10
    /h1-8H,9H2,(H,16,18);
    DXQIMXWTZLDPOP-UHFFFAOYSA-N    		 c1ccc(cc1)CN2c3cccc(c3NC2=O)Br; Brc1cccc
    2N(Cc3ccccc3)C(=O)Nc12    		 7-bromanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one
    41440
    WZM
    CHEMBL3468572
    ZINC000095408844    		 1 C10 H14 N4 O InChI=1S/C10H14N4O/c1-14(
    7-3-2-4-7)9-6-5-8(10(11)1
    5)12-13-9/h5-7H,2-4H2,1H3
    ,(H2,11,15);
    ASDJKAINAVUHGV-UHFFFAOYSA-N    		 CN(C1CCC1)c2ccc(nn2)C(N)=O; CN(c1ccc(nn1
    )C(=O)N)C2CCC2; c1(ccc(nn1)N(C)C2CCC2)C(
    =O)N    		 6-[cyclobutyl(methyl)amino]pyridazine-3-carboxamide
    41441
    WZN    		 2 C54 H47 Ir N7 O3 InChI=1S/C24H27N5O3.2C15H
    10N.Ir/c1-24(2,3)32-23(31
    )29-21(14-17-9-12-25-13-1
    0-17)22(30)28-16-18-7-8-2
    0(27-15-18)19-6-4-5-11-26
    -19;2*1-2-6-12(7-3-1)15-1
    1-10-13-8-4-5-9-14(13)16-
    15;/h4-13,15,21H,14,16H2,
    1-3H3,(H,28,30)(H,29,31);
    2*1-6,8-11H;/q;;;+1/t21-;
    ;;/m0.../s1;
    BRIRMWJPBLCYOR-YDULTXHLSA-N    		 CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)NCc1ccc2
    c3ccccn3[Ir+]34(c5ccccc5c5ccc6ccccc6n53)
    (c3ccccc3c3ccc5ccccc5n34)n2c1; CC(C)(C)O
    C(=O)N[C@@H](Cc1ccncc1)C(=O)NCC2=C[N]3=C
    (C=C2)C4=CC=CC=[N]4[Ir+]356(c7ccccc7C8=[
    N]5c9ccccc9C=C8)c1ccccc1C1=CC=C2C=CC=CC2
    =[N]61; CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)
    NCC2=C[N]3=C(C=C2)C4=CC=CC=[N]4[Ir+]356(
    c7ccccc7C8=[N]5c9ccccc9C=C8)c1ccccc1C1=C
    C=C2C=CC=CC2=[N]61; CC(C)(C)OC(=O)N[C@@H
    ](Cc1ccncc1)C(=O)NCc2ccc(nc2)c3ccccn3.[I
    r+](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc
    9ccccc9n8; CC(C)(C)OC(=O)N[CH](Cc1ccncc1
    )C(=O)NCc2ccc(nc2)c3ccccn3.[Ir+](c4ccccc
    4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8    		 {tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
    41442
    WZO    		 11 C12 H21 N5 O13 P3 S InChI=1S/C12H20N5O13P3S/c
    1-16-4-17(9-6(16)10(19)15
    -12(13)14-9)11-8(26-2)7(1
    8)5(28-11)3-27-32(23,24)3
    0-33(25,34)29-31(20,21)22
    /h4-5,7-8,11,18H,3H2,1-2H
    3,(H6-,13,14,15,19,20,21,
    22,23,24,25,34)/p+1/t5-,7
    -,8-,11-,33-/m1/s1;
    NSORGZXNYGWJBQ-ZRDSBRMSSA-O    		 CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](S)(=
    O)O[P](O)(O)=O)O[CH]1n2c[n+](C)c3C(=O)NC
    (=Nc23)N; CO[C@@H]1[C@H](O)[C@@H](CO[P](
    O)(=O)O[P@@](S)(=O)O[P](O)(O)=O)O[C@H]1n
    2c[n+](C)c3C(=O)NC(=Nc23)N; C[n+]1cn(c2c
    1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=
    O)(OP(=O)(O)O)S)O)OC; C[n+]1cn(c2c1C(=O)
    NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    P(=O)(O)O[P@@](=O)(OP(=O)(O)O)S)O)OC    		 [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(sulfanyl)phosphoryl] hydrogen phosphate
    41443
    WZP
    ZINC000065539364    		 2 C11 H22 N2 O InChI=1S/C11H22N2O/c1-9(2
    )11(14)13-7-5-12(6-8-13)1
    0(3)4/h9-10H,5-8H2,1-4H3;
    PVZWQFPZWARZQU-UHFFFAOYSA-N    		 C1CN(C(C(C)C)=O)CCN1C(C)C; CC(C)N1CCN(CC
    1)C(=O)C(C)C; CC(C)C(=O)N1CCN(CC1)C(C)C    		 2-methyl-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one
    41444
    WZQ    		 4 C21 H31 N5 O3 S InChI=1S/C21H31N5O3S/c27-
    19(6-2-1-5-18-20-16(13-30
    -18)25-21(28)26-20)23-8-7
    -22-11-15-10-14-4-3-9-29-
    17(14)12-24-15/h10,12,16,
    18,20,22H,1-9,11,13H2,(H,
    23,27)(H2,25,26,28)/t16-,
    18-,20-/m0/s1;
    MHAGGLFGLHLTFP-QRFRQXIXSA-N    		 c1c2c(cnc1CNCCNC(=O)CCCC[C@H]3[C@@H]4[C@
    H](CS3)NC(=O)N4)OCCC2; O=C(CCCC[CH]1SC[C
    H]2NC(=O)N[CH]12)NCCNCc3cc4CCCOc4cn3; c1
    c2c(cnc1CNCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4
    )OCCC2; O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[
    C@H]12)NCCNCc3cc4CCCOc4cn3    		 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)ethyl]pentanamide
    41445
    WZR    		 1 C15 H13 N O2 InChI=1S/C15H13NO2/c17-11
    -6-7-12-13(10-4-2-1-3-5-1
    0)9-15(18)16-14(12)8-11/h
    1-8,13,17H,9H2,(H,16,18)/
    t13-/m1/s1;
    QBMKHRHNYHHUAR-CYBMUJFWSA-N    		 c1ccc(cc1)C2CC(=O)Nc3c2ccc(c3)O; Oc1ccc2
    [C@H](CC(=O)Nc2c1)c3ccccc3; c1ccc(cc1)[C
    @H]2CC(=O)Nc3c2ccc(c3)O; Oc1ccc2[CH](CC(
    =O)Nc2c1)c3ccccc3    		 (4~{R})-7-oxidanyl-4-phenyl-3,4-dihydro-1~{H}-quinolin-2-one
    41446
    WZS    		 1 C15 H22 N2 O InChI=1S/C15H22N2O/c1-13(
    18)17-11-8-15(9-12-17)16-
    10-7-14-5-3-2-4-6-14/h2-6
    ,15-16H,7-12H2,1H3;
    UKFIGIFDDSVHCR-UHFFFAOYSA-N    		 c2c(CCNC1CCN(C(C)=O)CC1)cccc2; CC(=O)N1C
    CC(CC1)NCCc2ccccc2    		 1-{4-[(2-phenylethyl)amino]piperidin-1-yl}ethan-1-one
    41447
    WZT
    ZINC000002391325    		 2 C7 H9 O4 P InChI=1S/C7H9O4P/c8-12(9,
    10)11-6-7-4-2-1-3-5-7/h1-
    5H,6H2,(H2,8,9,10);
    YTFJQDNGSQJFNA-UHFFFAOYSA-N    		 O[P](O)(=O)OCc1ccccc1; c1ccc(cc1)COP(=O)
    (O)O    		 (phenylmethyl) dihydrogen phosphate
    41448
    WZU
    CHEMBL5287682    		 1 C18 H22 N6 O3 InChI=1S/C18H22N6O3/c25-1
    7-13-3-1-4-15(21-13)22-16
    -10-14(23-24-16)11-5-6-12
    (9-11)27-18(26)20-8-2-7-1
    9-17/h1,3-4,10-12H,2,5-9H
    2,(H,19,25)(H,20,26)(H2,2
    1,22,23,24)/t11-,12+/m0/s
    1;
    PAUCLFRVLMCKBQ-NWDGAFQWSA-N    		 O=C1NCCCNC(=O)OC2CC(CC2)c2cc(n[NH]2)Nc2c
    ccc1n2; c1cc2nc(c1)Nc3cc([nH]n3)C4CCC(C4
    )OC(=O)NCCCNC2=O; O=C1NCCCNC(=O)c2cccc(N
    c3cc([nH]n3)[CH]4CC[CH](C4)O1)n2; O=C1NC
    CCNC(=O)c2cccc(Nc3cc([nH]n3)[C@H]4CC[C@H
    ](C4)O1)n2; c1cc2nc(c1)Nc3cc([nH]n3)[C@H
    ]4CC[C@H](C4)OC(=O)NCCCNC2=O    		 (7S,10R)-11-oxa-2,4,5,13,17,23-hexaazatetracyclo[17.3.1.1~3,6~.1~7,10~]pentacosa-1(23),3(25),5,19,21-pentaene-12,18-dione
    41449
    WZV
    ZINC000095920556    		 6 C20 H20 F3 N5 O3 InChI=1S/C20H20F3N5O3/c1-
    19(9-16(29)28(2)18(24)27-
    19)12-4-3-5-13(8-12)26-17
    (30)15-7-6-14(10-25-15)31
    -11-20(21,22)23/h3-8,10H,
    9,11H2,1-2H3,(H2,24,27)(H
    ,26,30)/t19-/m0/s1;
    ZJFIBYCNZHIVEL-IBGZPJMESA-N    		 CN1C(=N[C](C)(CC1=O)c2cccc(NC(=O)c3ccc(O
    CC(F)(F)F)cn3)c2)N; CN1C(=N[C@@](C)(CC1=
    O)c2cccc(NC(=O)c3ccc(OCC(F)(F)F)cn3)c2)N
    ; O=C3N(C(=NC(c2cccc(NC(=O)c1ncc(OCC(F)(
    F)F)cc1)c2)(C)C3)N)C; C[C@]1(CC(=O)N(C(=
    N1)N)C)c2cccc(c2)NC(=O)c3ccc(cn3)OCC(F)(
    F)F; CC1(CC(=O)N(C(=N1)N)C)c2cccc(c2)NC(
    =O)c3ccc(cn3)OCC(F)(F)F    		 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide
    41450
    WZW    		 0 C23 H30 N13 O13 P2 InChI=1S/C23H30N13O13P2/c
    24-16-10-17(28-5-27-16)33
    (6-29-10)20-14(39)12(37)8
    (48-20)3-46-50(42,43)35-1
    -2-36(23(35)26)51(44,45)4
    7-4-9-13(38)15(40)21(49-9
    )34-7-30-11-18(34)31-22(2
    5)32-19(11)41/h1-2,5-9,12
    -15,20-21,37-40H,3-4,26H2
    ,(H,42,43)(H,44,45)(H2,24
    ,27,28)(H3,25,31,32,41)/t
    8-,9-,12-,13-,14-,15-,20-
    ,21-/m1/s1;
    UTMQQHPBLGAUQK-NAGRZYTCSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)([N]
    4=C(N(C=C4)P(=O)(O)OCC5C(C(C(O5)n6cnc7c6
    N=C(NC7=O)N)O)O)N)O)O)O)N; c1nc(c2c(n1)n
    (cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O
    )([N]4=C(N(C=C4)P(=O)(O)OC[C@@H]5[C@H]([
    C@H]([C@@H](O5)n6cnc7c6N=C(NC7=O)N)O)O)N
    )O)O)O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH
    ](CO[P](O)(=O)n4cc[n](c4N)[P](O)(=O)OC[C
    H]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)
    [CH](O)[CH]3O; NC1=Nc2n(cnc2C(=O)N1)[C@@
    H]3O[C@H](CO[P](O)(=O)n4cc[n](c4N)[P](O)
    (=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cn
    c7c(N)ncnc67)[C@@H](O)[C@H]3O    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[2-azanyl-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]imidazol-1-yl]phosphinic acid
    41451
    WZX    		 1 C12 H14 N2 O3 InChI=1S/C12H14N2O3/c1-2-
    17-12(16)8-14-7-11(15)13-
    9-5-3-4-6-10(9)14/h3-6H,2
    ,7-8H2,1H3,(H,13,15);
    VDWCBOWYLRLNMN-UHFFFAOYSA-N    		 CCOC(=O)CN1CC(=O)Nc2ccccc12; CCOC(=O)CN1
    CC(=O)Nc2c1cccc2    		 ethyl 2-(3-oxidanylidene-2,4-dihydroquinoxalin-1-yl)ethanoate
    41452
    WZY
    ZINC000001566885    		 9 C9 H12 N2 O2 InChI=1S/C9H12N2O2/c1-13-
    8-4-2-7(3-5-8)11-9(12)6-1
    0/h2-5H,6,10H2,1H3,(H,11,
    12);
    MAVJTZKUNOKGPF-UHFFFAOYSA-N    		 COc1ccc(cc1)NC(=O)CN; N(c1ccc(cc1)OC)C(C
    N)=O; COc1ccc(NC(=O)CN)cc1    		 N-(4-methoxyphenyl)glycinamide
    41453
    WZZ
    CHEMBL5276678    		 1 C17 H23 N5 O2 InChI=1S/C17H23N5O2/c1-11
    (2)19-17(23)24-13-7-6-12(
    9-13)14-10-16(22-21-14)20
    -15-5-3-4-8-18-15/h3-5,8,
    10-13H,6-7,9H2,1-2H3,(H,1
    9,23)(H2,18,20,21,22)/t12
    -,13+/m0/s1;
    RNCRMJAZEFHCPK-QWHCGFSZSA-N    		 CC(C)NC(=O)O[CH]1CC[CH](C1)c2[nH]nc(Nc3c
    cccn3)c2; CC(C)NC(=O)O[C@@H]1CC[C@@H](C1
    )c2cc(n[nH]2)Nc3ccccn3; CC(C)NC(=O)OC1CC
    C(C1)c2cc(n[nH]2)Nc3ccccn3; CC(C)NC(=O)O
    [C@@H]1CC[C@@H](C1)c2[nH]nc(Nc3ccccn3)c2
    ; CC(C)NC(=O)OC1CCC(C1)c1cc(Nc2ncccc2)n[
    NH]1    		 (1R,3S)-3-{3-[(pyridin-2-yl)amino]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate
    41454
    X    		 0 C27 H27 N5 O14 P InChI=1S/C27H26N5O14P/c1-
    41-11-5-12-17(21-16(11)8-
    2-3-9(33)15(8)25(37)45-21
    )18-20(35)24(46-26(18)44-
    12)32-7-31(22-19(32)23(36
    )30-27(28)29-22)14-4-10(3
    4)13(43-14)6-42-47(38,39)
    40/h5,7,10,13-14,18,20,24
    ,26,34-35H,2-4,6H2,1H3,(H
    4-,28,29,30,36,38,39,40)/
    p+1/t10-,13+,14+,18+,20+,
    24+,26-/m0/s1;
    OBYKYKOLZOZQPE-MHRKVAGWSA-O    		 COc1cc2O[C@H]3O[C@H]([C@H](O)[C@H]3c2c4O
    C(=O)C5=C(CCC5=O)c14)[n+]6cn([C@H]7C[C@H
    ](O)[C@@H](CO[P](O)(O)=O)O7)c8N=C(N)NC(=
    O)c68; P(=O)(O)(O)OCC1OC(CC1O)n2c[n+](c3
    C(=O)NC(N)=Nc23)C8OC7Oc6cc(c5C=4CCC(=O)C
    =4C(Oc5c6C7C8O)=O)OC; COc1cc2O[CH]3O[CH]
    ([CH](O)[CH]3c2c4OC(=O)C5=C(CCC5=O)c14)[
    n+]6cn([CH]7C[CH](O)[CH](CO[P](O)(O)=O)O
    7)c8N=C(N)NC(=O)c68; COc1cc2c(c3c1C4=C(C
    (=O)CC4)C(=O)O3)C5C(C(OC5O2)[n+]6cn(c7c6
    C(=O)NC(=N7)N)C8CC(C(O8)COP(=O)(O)O)O)O;
    COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@
    H]5[C@H]([C@@H](O[C@@H]5O2)[n+]6cn(c7c6C
    (=O)NC(=N7)N)[C@H]8C[C@@H]([C@H](O8)COP(
    =O)(O)O)O)O    		 2'-DEOXY-N7-(8,9-DIHYDRO-9-HYDROXY-10-DEHYDROXY-AFLATOXIN)GUANOSINE MONOPHOSPHATE
    41455
    X00
    ZINC000231558080    		 2 C44 H58 N4 O3 S2 Si2 InChI=1S/C44H58N4O3S2Si2/
    c1-52-39-23-37(43(49)47-1
    7-13-33(14-18-47)35-11-7-
    9-31(21-35)29-45)25-41(27
    -39)54(3,4)51-55(5,6)42-2
    6-38(24-40(28-42)53-2)44(
    50)48-19-15-34(16-20-48)3
    6-12-8-10-32(22-36)30-46/
    h7-12,21-28,33-34H,13-20,
    29-30,45-46H2,1-6H3;
    MOGPKFKDWOMWNP-UHFFFAOYSA-N    		 C[Si](C)(c1cc(cc(c1)SC)C(=O)N2CCC(CC2)c3
    cccc(c3)CN)O[Si](C)(C)c4cc(cc(c4)SC)C(=O
    )N5CCC(CC5)c6cccc(c6)CN; CSc1cc(cc(c1)[S
    i](C)(C)O[Si](C)(C)c2cc(SC)cc(c2)C(=O)N3
    CCC(CC3)c4cccc(CN)c4)C(=O)N5CCC(CC5)c6cc
    cc(CN)c6; O=C(c1cc(cc(SC)c1)[Si](O[Si](c
    4cc(C(=O)N3CCC(c2cccc(c2)CN)CC3)cc(SC)c4
    )(C)C)(C)C)N6CCC(c5cccc(c5)CN)CC6    		 {(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
    41456
    X01
    ZINC000095921353    		 1 C10 H7 N5 O InChI=1S/C10H7N5O/c11-4-6
    -1-2-8(16)7(3-6)9-13-5-14
    -10(12)15-9/h1-3,5,16H,(H
    2,12,13,14,15);
    ATWKNNOBDMPYCY-UHFFFAOYSA-N    		 Nc1ncnc(n1)c2cc(ccc2O)C#N; N#Cc1cc(c(O)c
    c1)c2ncnc(n2)N; c1cc(c(cc1C#N)c2ncnc(n2)
    N)O    		 3-(4-amino-1,3,5-triazin-2-yl)-4-hydroxybenzonitrile
    41457
    X02
    CHEMBL2377862
    ZINC000001817699    		 1 C13 H13 N3 O S InChI=1S/C13H13N3OS/c1-2-
    8-15-13-16-12(14)11(18-13
    )10(17)9-6-4-3-5-7-9/h2-7
    H,1,8,14H2,(H,15,16);
    NJWGWVLFRYCKGD-UHFFFAOYSA-N    		 Nc1nc(NCC=C)sc1C(=O)c2ccccc2; C=CCNc1nc(
    c(s1)C(=O)c2ccccc2)N; O=C(c1sc(nc1N)NC/C
    =C)c2ccccc2    		 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phenyl)methanone
    41458
    X03
    ZINC000008996572    		 1 C13 H22 N4 O InChI=1S/C13H22N4O/c1-4-1
    3(2,3)8-5-6-10-9(7-8)11(1
    7-16-10)12(18)15-14/h8H,4
    -7,14H2,1-3H3,(H,15,18)(H
    ,16,17)/t8-/m1/s1;
    YAHBQFQHOVVECT-MRVPVSSYSA-N    		 CCC(C)(C)C1CCc2c(c(n[nH]2)C(=O)NN)C1; CC
    C(C)(C)[CH]1CCc2[nH]nc(C(=O)NN)c2C1; O=C
    (c1nnc2c1CC(CC2)C(C)(C)CC)NN; CCC(C)(C)[
    C@@H]1CCc2c(c(n[nH]2)C(=O)NN)C1; CCC(C)(
    C)[C@@H]1CCc2[nH]nc(C(=O)NN)c2C1    		 (5R)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
    41459
    X04
    ZINC000033821556    		 2 C8 H11 N2 O6 P InChI=1S/C8H11N2O6P/c1-4-
    7(12)5(2-11)6(8(9)10-4)3-
    16-17(13,14)15/h2,12H,3H2
    ,1H3,(H2,9,10)(H2,13,14,1
    5);
    XHTUTGLXZYJZRY-UHFFFAOYSA-N    		 Cc1c(c(c(c(n1)N)COP(=O)(O)O)C=O)O; O=Cc1
    c(O)c(nc(N)c1COP(=O)(O)O)C; Cc1nc(N)c(CO
    [P](O)(O)=O)c(C=O)c1O    		 (2-AMINO-4-FORMYL-5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE;
    6-AMINO-PYRIDOXAL-5'-PHOSPHATE
    41460
    X05    		 2 C8 H16 N2 O3 InChI=1S/C8H16N2O3/c9-4-3
    -10-2-1-5(11)6(10)8(13)7(
    4)12/h4-8,11-13H,1-3,9H2/
    t4-,5-,6+,7+,8+/m0/s1;
    LKBIVYWSUHFIBP-TVNFTVLESA-N    		 N[CH]1CN2CC[CH](O)[CH]2[CH](O)[CH]1O; C1
    C[N@@]2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1
    O)O)O)N; OC1CCN2C1C(O)C(O)C(N)C2; C1CN2C
    C(C(C(C2C1O)O)O)N; N[C@H]1CN2CC[C@H](O)[
    C@@H]2[C@@H](O)[C@@H]1O    		 AMINO-CASTANOSPERMINE;
    (1S,6S,7R,8R,8AR)-6-AMINOOCTAHYDROINDOLIZINE-1,7,8-TRIOL
    41461
    X06
    ZINC000000389253    		 1 C9 H8 Cl N5 O InChI=1S/C9H8ClN5O/c10-4-
    1-2-6(16)5(3-4)7-13-8(11)
    15-9(12)14-7/h1-3,16H,(H4
    ,11,12,13,14,15);
    NOWKBXMQKRTOCM-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)c2nc(nc(n2)N)N)O; Clc1cc(c(
    O)cc1)c2nc(nc(n2)N)N; Nc1nc(N)nc(n1)c2cc
    (Cl)ccc2O    		 4-chloro-2-(4,6-diamino-1,3,5-triazin-2-yl)phenol
    41462
    X07
    CHEMBL1530562
    ZINC000004755142    		 1 C13 H12 N4 O3 InChI=1S/C13H12N4O3/c14-1
    3(18)11-6-10(17(19)20)3-4
    -12(11)16-8-9-2-1-5-15-7-
    9/h1-7,16H,8H2,(H2,14,18);
    YGOUPMYBESSSAI-UHFFFAOYSA-N    		 [O-][N+](=O)c2ccc(NCc1cccnc1)c(C(=O)N)c2
    ; c1cc(cnc1)CNc2ccc(cc2C(=O)N)[N+](=O)[O
    -]; NC(=O)c1cc(ccc1NCc2cccnc2)[N+]([O-])
    =O    		 5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
    41463
    X08    		 4 C19 H29 N5 O2 S InChI=1S/C19H29N5O2S/c1-1
    3-6-7-14(22-10-13)11-20-8
    -9-21-17(25)5-3-2-4-16-18
    -15(12-27-16)23-19(26)24-
    18/h6-7,10,15-16,18,20H,2
    -5,8-9,11-12H2,1H3,(H,21,
    25)(H2,23,24,26)/t15-,16-
    ,18-/m0/s1;
    OQHGPOCPZMPZKJ-BQFCYCMXSA-N    		 Cc1ccc(CNCCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N
    [CH]23)nc1; Cc1ccc(nc1)CNCCNC(=O)CCCCC2C
    3C(CS2)NC(=O)N3; Cc1ccc(nc1)CNCCNC(=O)CC
    CC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3; Cc1cc
    c(CNCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[
    C@H]23)nc1    		 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[(5-methylpyridin-2-yl)methylamino]ethyl]pentanamide
    41464
    X09    		 2 C8 H16 N2 O3 InChI=1S/C8H16N2O3/c9-3-4
    -7(12)8(13)6-5(11)1-2-10(
    4)6/h4-8,11-13H,1-3,9H2/t
    4-,5+,6-,7-,8-/m1/s1;
    RTYGUSZVNGAYPW-OZRXBMAMSA-N    		 NC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O
    )CCN12; C1CN2C(C(C(C2C1O)O)O)CN; C1C[N@]
    2[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)C
    N; OC2C1N(C(C(O)C1O)CN)CC2; NC[CH]1[CH](
    O)[CH](O)[CH]2[CH](O)CCN12    		 AMINO-AUSTRALINE;
    (1R,2R,3R,7S,7AR)-3-(AMINOMETHYL)HEXAHYDRO-1H-PYRROLIZINE-1,2,7-TRIOL
    41465
    X0A
    ZINC000000405424    		 1 C15 H12 Cl N5 O InChI=1S/C15H12ClN5O/c16-
    9-6-7-12(22)11(8-9)13-19-
    14(17)21-15(20-13)18-10-4
    -2-1-3-5-10/h1-8,22H,(H3,
    17,18,19,20,21);
    GLZDHSRHLCFCED-UHFFFAOYSA-N    		 c1ccc(cc1)Nc2nc(nc(n2)N)c3cc(ccc3O)Cl; C
    lc3cc(c1nc(nc(n1)Nc2ccccc2)N)c(O)cc3; Nc
    1nc(Nc2ccccc2)nc(n1)c3cc(Cl)ccc3O    		 2-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]-4-chlorophenol
    41466
    X0B
    CHEMBL3342187
    ZINC000098209595    		 2 C31 H29 N5 O3 S2 InChI=1S/C31H29N5O3S2/c32
    -18-19-10-14-22(15-11-19)
    39-16-4-9-27-28(30(37)38)
    34-29(40-27)21-13-12-20-5
    -3-7-24(23(20)17-21)35-36
    -31-33-25-6-1-2-8-26(25)4
    1-31/h1-2,6,8,10-15,17H,3
    -5,7,9,16,18,32H2,(H,33,3
    6)(H,37,38)/b35-24+;
    JKMWZKPAXZBYEH-JWHWKPFMSA-N    		 c1ccc2c(c1)nc(s2)N/N=C/3\CCCc4c3cc(cc4)c
    5nc(c(s5)CCCOc6ccc(cc6)CN)C(=O)O; NCc1cc
    c(OCCCc2sc(nc2C(O)=O)c3ccc4CCC\C(=N/Nc5s
    c6ccccc6n5)c4c3)cc1; O=C(O)c1nc(sc1CCCOc
    2ccc(cc2)CN)c3ccc6c(c3)/C(=N/Nc4nc5ccccc
    5s4)CCC6; c1ccc2c(c1)nc(s2)NN=C3CCCc4c3c
    c(cc4)c5nc(c(s5)CCCOc6ccc(cc6)CN)C(=O)O;
    NCc1ccc(OCCCc2sc(nc2C(O)=O)c3ccc4CCCC(=
    NNc5sc6ccccc6n5)c4c3)cc1    		 5-[3-[4-(aminomethyl)phenoxy]propyl]-2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-thiazole-4-carboxylic acid
    41467
    X0D
    CHEMBL3125475
    ZINC000098209596    		 2 C26 H28 F2 N2 O4 S InChI=1S/C26H28F2N2O4S/c1
    -4-12-30(26(34)29-23(25(3
    2)33)16-35-15-17(2)3)24(3
    1)20-7-5-6-18(13-20)8-9-1
    9-10-11-21(27)14-22(19)28
    /h5-7,10-11,13-14,17,23H,
    4,12,15-16H2,1-3H3,(H,29,
    34)(H,32,33)/t23-/m0/s1;
    KBNODIQMRDIBMX-QHCPKHFHSA-N    		 CCCN(C(=O)N[CH](CSCC(C)C)C(O)=O)C(=O)c1c
    ccc(c1)C#Cc2ccc(F)cc2F; CCCN(C(=O)c1cccc
    (c1)C#Cc2ccc(cc2F)F)C(=O)NC(CSCC(C)C)C(=
    O)O; CCCN(C(=O)N[C@@H](CSCC(C)C)C(O)=O)C
    (=O)c1cccc(c1)C#Cc2ccc(F)cc2F; Fc2cc(F)c
    cc2C#Cc1cccc(C(=O)N(C(=O)NC(C(=O)O)CSCC(
    C)C)CCC)c1; CCCN(C(=O)c1cccc(c1)C#Cc2ccc
    (cc2F)F)C(=O)N[C@@H](CSCC(C)C)C(=O)O    		 (R)-2-(3-(3-((2,4-DIFLUOROPENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)-3-(ISOBUTYLTHIO) PROPANOIC ACID
    41468
    X0E    		 1 C54 H47 Ir N7 O3 InChI=1S/C24H27N5O3.2C15H
    10N.Ir/c1-24(2,3)32-23(31
    )29-21(14-17-9-12-25-13-1
    0-17)22(30)28-16-18-7-8-2
    0(27-15-18)19-6-4-5-11-26
    -19;2*1-2-6-12(7-3-1)15-1
    1-10-13-8-4-5-9-14(13)16-
    15;/h4-13,15,21H,14,16H2,
    1-3H3,(H,28,30)(H,29,31);
    2*1-6,8-11H;/q;;;+1/t21-;
    ;;/m1.../s1;
    BRIRMWJPBLCYOR-RFCADEKQSA-N    		 CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)NCc1ccc2
    c3ccccn3[Ir+]34(c5ccccc5c5ccc6ccccc6n53)
    (c3ccccc3c3ccc5ccccc5n34)n2c1; CC(C)(C)O
    C(=O)N[C@H](Cc1ccncc1)C(=O)NCC2=C[N]3=C(
    C=C2)C4=CC=CC=[N]4[Ir+]356(c7ccccc7C8=[N
    ]5c9ccccc9C=C8)c1ccccc1C1=CC=C2C=CC=CC2=
    [N]61; CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)N
    CC2=C[N]3=C(C=C2)C4=CC=CC=[N]4[Ir+]356(c
    7ccccc7C8=[N]5c9ccccc9C=C8)c1ccccc1C1=CC
    =C2C=CC=CC2=[N]61; CC(C)(C)OC(=O)N[CH](C
    c1ccncc1)C(=O)NCc2ccc(nc2)c3ccccn3.[Ir+]
    (c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9cc
    ccc9n8; CC(C)(C)OC(=O)N[C@H](Cc1ccncc1)C
    (=O)NCc2ccc(nc2)c3ccccn3.[Ir+](c4ccccc4c
    5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8    		 {tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium
    41469
    X0F
    CHEMBL4447209
    ZINC000087529133    		 1 C10 H16 N5 O14 P3 InChI=1S/C10H16N5O14P3/c1
    1-7-4-8(14-10(18)13-7)15(
    2-12-4)9-6(17)5(16)3(27-9
    )1-26-31(22,23)29-32(24,2
    5)28-30(19,20)21/h2-3,5-6
    ,9,16-17H,1H2,(H,22,23)(H
    ,24,25)(H2,19,20,21)(H3,1
    1,13,14,18)/t3-,5-,6-,9-/
    m1/s1;
    DJHOBIUAJLDRDQ-UUOKFMHZSA-N    		 NC1=C2N=CN([C@@H]3O[C@H](CO[P](O)(=O)O[P
    ](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C2
    =NC(=O)N1; C1=NC2=C(NC(=O)N=C2N1C3C(C(C(
    O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N;
    O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC
    3=C(N)NC(=O)N=C32)C(O)C1O; C1=NC2=C(NC(=
    O)N=C2N1C3[C@@H]([C@@H]([C@H](O3)COP(=O)
    (O)OP(=O)(O)OP(=O)(O)O)O)O)N; NC1=C2N=CN
    ([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](
    O)(O)=O)[CH](O)[CH]3O)C2=NC(=O)N1    		 2-oxo-2-hydroadenosine 5'-(tetrahydrogen triphosphate)
    41470
    X0G
    ZINC000040493773    		 5 C10 H15 N3 O2 InChI=1S/C10H15N3O2/c1-2-
    8(1)10-11-9(15-12-10)7-13
    -3-5-14-6-4-13/h8H,1-7H2;
    PAJXOLYFZZURHI-UHFFFAOYSA-N    		 C3N(Cc1nc(no1)C2CC2)CCOC3; C1CC1c2nc(on2
    )CN3CCOCC3; C1CN(CCO1)Cc2onc(n2)C3CC3    		 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]morpholine
    41471
    X0H    		 1 C12 H11 N O3 InChI=1S/C12H11NO3/c1-16-
    12(15)7-8-6-11(14)13-10-5
    -3-2-4-9(8)10/h2-6H,7H2,1
    H3,(H,13,14);
    KLDVSXHBYSMHNT-UHFFFAOYSA-N    		 COC(=O)CC1=CC(=O)Nc2ccccc12; COC(=O)CC1=
    CC(=O)Nc2c1cccc2    		 methyl 2-(2-oxidanylidene-1~{H}-quinolin-4-yl)ethanoate
    41472
    X0I    		 1 C20 H20 F3 N3 O3 InChI=1S/C20H20F3N3O3/c21
    -15-9-13(10-16(22)17(15)2
    3)11-5-7-12(8-6-11)18(19(
    27)26-29)25-20(28)24-14-3
    -1-2-4-14/h5-10,14,18,29H
    ,1-4H2,(H,26,27)(H2,24,25
    ,28)/t18-/m1/s1;
    XINQPEYJNGXEFY-GOSISDBHSA-N    		 c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO
    )NC(=O)NC3CCCC3; O=C(NC(c1ccc(cc1)c1cc(F
    )c(F)c(F)c1)C(=O)NO)NC1CCCC1; c1cc(ccc1c
    2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)NC3CCCC
    3; ONC(=O)[C@H](NC(=O)NC1CCCC1)c2ccc(cc2
    )c3cc(F)c(F)c(F)c3; ONC(=O)[CH](NC(=O)NC
    1CCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3    		 (2R)-2-(cyclopentylcarbamamido)-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide
    41473
    X0J
    CHEMBL1236741
    ZINC000098209597    		 2 C42 H46 N6 O5 S2 InChI=1S/C42H46N6O5S2/c1-
    45(2)23-22-36(31-54-38-14
    -7-4-8-15-38)43-40-21-20-
    39(29-41(40)48(50)51)55(5
    2,53)44-42(49)34-16-18-37
    (19-17-34)47-26-24-46(25-
    27-47)30-32-10-9-13-35(28
    -32)33-11-5-3-6-12-33/h3-
    21,28-29,36,43H,22-27,30-
    31H2,1-2H3,(H,44,49)/t36-
    /m1/s1;
    YVZYKXDSCCZVEP-PSXMRANNSA-N    		 CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](=
    O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC
    4)Cc5cccc(c5)c6ccccc6; [O-][N+](=O)c2cc(
    ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)NC(=O
    )c6ccc(N5CCN(Cc4cc(c3ccccc3)ccc4)CC5)cc6
    ; CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+](
    [O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN
    (CC4)Cc5cccc(c5)c6ccccc6; CN(C)CCC(CSc1c
    cccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC
    (=O)c3ccc(cc3)N4CCN(CC4)Cc5cccc(c5)c6ccc
    cc6; CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[
    N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N
    4CCN(CC4)Cc5cccc(c5)c6ccccc6    		 4-[4-(biphenyl-3-ylmethyl)piperazin-1-yl]-N-{[4-({(1R)-3-(dimethylamino)-1-[(phenylsulfanyl)methyl]propyl}amino)-3-nitrophenyl]sulfonyl}benzamide
    41474
    X0K    		 0 C28 H23 O5 P InChI=1S/C28H23O5P/c29-25
    (18-33-34(30)31)17-32-16-
    20-6-4-19(5-7-20)8-9-21-1
    0-11-24-13-12-22-2-1-3-23
    -14-15-26(21)28(24)27(22)
    23/h1-7,10-15,25,29-31H,1
    6-18H2/t25-/m0/s1;
    XBSOHNNZYGCRHJ-VWLOTQADSA-N    		 c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#Cc5ccc(cc5
    )COC[C@@H](COP(O)O)O; c1cc2ccc3ccc(c4c3c
    2c(c1)cc4)C#Cc5ccc(cc5)COCC(COP(O)O)O; O
    [CH](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2
    c3c45)COP(O)O; O[C@@H](COCc1ccc(cc1)C#Cc
    2ccc3ccc4cccc5ccc2c3c45)COP(O)O    		 [(2~{S})-2-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propyl] dihydrogen phosphite
    41475
    X0L    		 1 C16 H14 N2 O2 InChI=1S/C16H14N2O2/c1-11
    -6-8-12(9-7-11)10-18-14-5
    -3-2-4-13(14)17-15(19)16(
    18)20/h2-9H,10H2,1H3,(H,1
    7,19);
    CDBRNCZLZWKJSM-UHFFFAOYSA-N    		 Cc1ccc(CN2C(=O)C(=O)Nc3ccccc23)cc1; Cc1c
    cc(cc1)CN2c3ccccc3NC(=O)C2=O    		 4-[(4-methylphenyl)methyl]-1~{H}-quinoxaline-2,3-dione
    41476
    X0M
    ZINC000019274805    		 2 C11 H14 N2 O InChI=1S/C11H14N2O/c1-8(1
    4)13-10-6-9-4-2-3-5-11(9)
    12-7-10/h2-5,10,12H,6-7H2
    ,1H3,(H,13,14)/t10-/m0/s1;
    HCEIEGOMGWEGOJ-JTQLQIEISA-N    		 CC(=O)NC1Cc2ccccc2NC1; CC(=O)N[C@@H]1CNc
    2ccccc2C1; c2c1CC(CNc1ccc2)NC(C)=O; CC(=
    O)N[CH]1CNc2ccccc2C1; CC(=O)N[C@H]1Cc2cc
    ccc2NC1    		 N-[(3S)-1,2,3,4-tetrahydroquinolin-3-yl]acetamide
    41477
    X0O    		 2 C10 H18 N3 O14 P3 InChI=1S/C10H18N3O14P3/c1
    -13-2-4(9(11)12-10(13)16)
    8-7(15)6(14)5(25-8)3-24-2
    9(20,21)27-30(22,23)26-28
    (17,18)19/h2,5-8,14-15H,3
    H2,1H3,(H,20,21)(H,22,23)
    (H2,11,12,16)(H2,17,18,19
    )/t5-,6-,7-,8+/m1/s1;
    JCPRKVWIOJLDIF-XUTVFYLZSA-N    		 CN1C=C(C(=NC1=O)N)[C@H]2[C@@H]([C@@H]([C
    @H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
    ; CN1C=C([C@@H]2O[C@H](CO[P](O)(=O)O[P](
    O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=N
    C1=O)N; CN1C=C([CH]2O[CH](CO[P](O)(=O)O[
    P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)C(=N
    C1=O)N; CN1C=C(C(=NC1=O)N)C2C(C(C(O2)COP
    (=O)(O)OP(=O)(O)OP(=O)(O)O)O)O    		 [[(2~{R},3~{S},4~{R},5~{S})-5-(4-azanyl-1-methyl-2-oxidanylidene-pyrimidin-5-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    41478
    X0P
    ZINC000095921393    		 4 C30 H30 N2 O5 InChI=1S/C30H30N2O5/c1-32
    (18-23-9-6-10-27(37-3)28(
    23)30(34)35)19-24-15-21-7
    -4-5-8-22(21)16-26(24)29(
    33)31-17-20-11-13-25(36-2
    )14-12-20/h4-16H,17-19H2,
    1-3H3,(H,31,33)(H,34,35);
    CVSZNTHCTXGQIY-UHFFFAOYSA-N    		 COc1ccc(CNC(=O)c2cc3ccccc3cc2CN(C)Cc4ccc
    c(OC)c4C(O)=O)cc1; CN(Cc1cccc(c1C(=O)O)O
    C)Cc2cc3ccccc3cc2C(=O)NCc4ccc(cc4)OC; O=
    C(NCc1ccc(OC)cc1)c2cc4c(cc2CN(C)Cc3cccc(
    OC)c3C(=O)O)cccc4    		 2-methoxy-6-[[[3-[(4-methoxyphenyl)methylcarbamoyl]naphthalen-2-yl]methyl-methyl-amino]methyl]benzoic acid
    41479
    X0Q
    CHEMBL2414070
    ZINC000095920717    		 1 C13 H9 N5 O2 S2 InChI=1S/C13H9N5O2S2/c14-
    7-9-2-1-3-10(6-9)18-8-11(
    16-17-18)12-4-5-13(21-12)
    22(15,19)20/h1-6,8H,(H2,1
    5,19,20);
    SUOSUWXLPRQCMG-UHFFFAOYSA-N    		 N[S](=O)(=O)c1sc(cc1)c2cn(nn2)c3cccc(c3)
    C#N; c1cc(cc(c1)n2cc(nn2)c3ccc(s3)S(=O)(
    =O)N)C#N; O=S(=O)(c3sc(c2nnn(c1cc(C#N)cc
    c1)c2)cc3)N    		 5-[1-(3-cyanophenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide
    41480
    X0R
    CHEMBL3125476
    ZINC000098209598    		 2 C29 H25 Br F2 N2 O4 S InChI=1S/C29H25BrF2N2O4S/
    c1-2-14-34(29(38)33-26(28
    (36)37)18-39-17-20-7-11-2
    3(30)12-8-20)27(35)22-5-3
    -4-19(15-22)6-9-21-10-13-
    24(31)16-25(21)32/h3-5,7-
    8,10-13,15-16,26H,2,14,17
    -18H2,1H3,(H,33,38)(H,36,
    37)/t26-/m0/s1;
    WDPWVHPOPPOGPB-SANMLTNESA-N    		 CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O
    )NC(CSCc3ccc(cc3)Br)C(=O)O; CCCN(C(=O)N[
    CH](CSCc1ccc(Br)cc1)C(O)=O)C(=O)c2cccc(c
    2)C#Cc3ccc(F)cc3F; CCCN(C(=O)c1cccc(c1)C
    #Cc2ccc(cc2F)F)C(=O)N[C@@H](CSCc3ccc(cc3
    )Br)C(=O)O; CCCN(C(=O)N[C@@H](CSCc1ccc(B
    r)cc1)C(O)=O)C(=O)c2cccc(c2)C#Cc3ccc(F)c
    c3F; Brc1ccc(cc1)CSCC(C(=O)O)NC(=O)N(C(=
    O)c3cccc(C#Cc2ccc(F)cc2F)c3)CCC    		 (R)-3-(4-BROMOBENZYLTHIO)-2-(3-(3-((2,4-DIFLUOROPHENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)PROPANOIC ACID
    41481
    X0S
    ZINC000007374465    		 3 C7 H8 Cl N O2 S InChI=1S/C7H8ClNO2S/c1-9-
    12(10,11)7-5-3-2-4-6(7)8/
    h2-5,9H,1H3;
    OSFAUZAAZLLTSW-UHFFFAOYSA-N    		 CN[S](=O)(=O)c1ccccc1Cl; c1c(S(NC)(=O)=O
    )c(Cl)ccc1; CNS(=O)(=O)c1ccccc1Cl    		 2-chloro-N-methylbenzene-1-sulfonamide
    41482
    X0T
    ZINC000000057146    		 2 C10 H14 N4 O4 InChI=1S/C10H14N4O4/c1-12
    -8-7(9(17)13(2)10(12)18)1
    4(5-11-8)3-6(16)4-15/h5-6
    ,15-16H,3-4H2,1-2H3/t6-/m
    0/s1;
    KSCFJBIXMNOVSH-LURJTMIESA-N    		 CN1c2c(n(cn2)CC(CO)O)C(=O)N(C1=O)C; CN1C
    (=O)N(C)c2ncn(C[C@H](O)CO)c2C1=O; CN1C(=
    O)N(C)c2ncn(C[CH](O)CO)c2C1=O; CN1c2c(n(
    cn2)C[C@@H](CO)O)C(=O)N(C1=O)C; O=C2N(c1
    ncn(c1C(=O)N2C)CC(O)CO)C    		 7-[(2S)-2,3-DIHYDROXYPROPYL]-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE;
    DIPROPHYLLINE
    41483
    X0U
    CHEMBL1236743
    ZINC000000254825    		 1 C9 H8 N2 O2 S InChI=1S/C9H8N2O2S/c10-9-
    11-5-3-6-7(4-8(5)14-9)13-
    2-1-12-6/h3-4H,1-2H2,(H2,
    10,11);
    IURPFIBKOPUBIT-UHFFFAOYSA-N    		 Nc1sc2cc3OCCOc3cc2n1; c1c2c(cc3c1OCCO3)s
    c(n2)N; O2c3cc1sc(nc1cc3OCC2)N    		 6,7-DIHYDRO[1,4]DIOXINO[2,3-F][1,3]BENZOTHIAZOL-2-AMINE
    41484
    X0V
    CHEMBL1236744
    ZINC000000092915    		 4 C7 H7 F3 N2 InChI=1S/C7H7F3N2/c8-7(9,
    10)4-1-2-5(11)6(12)3-4/h1
    -3H,11-12H2;
    RQWJHUJJBYMJMN-UHFFFAOYSA-N    		 FC(F)(F)c1cc(N)c(N)cc1; c1cc(c(cc1C(F)(F
    )F)N)N; Nc1ccc(cc1N)C(F)(F)F    		 4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE
    41485
    X0W
    ZINC000001786835    		 1 C10 H11 N O2 S InChI=1S/C10H11NO2S/c1-6-
    11-7-4-8(12-2)9(13-3)5-10
    (7)14-6/h4-5H,1-3H3;
    SOWIEKUNTPLSOC-UHFFFAOYSA-N    		 Cc1nc2cc(c(cc2s1)OC)OC; COc1cc2sc(C)nc2c
    c1OC; n1c2cc(OC)c(OC)cc2sc1C    		 5,6-DIMETHOXY-2-METHYL-1,3-BENZOTHIAZOLE
    41486
    X0X
    ZINC000034455267    		 1 C6 H10 O7 InChI=1S/C6H10O7/c7-1-2(8
    )4(5(10)11)13-6(12)3(1)9/
    h1-4,6-9,12H,(H,10,11)/t1
    -,2+,3-,4-,6+/m0/s1;
    AEMOLEFTQBMNLQ-BYVYFCENSA-N    		 [C@@H]1([C@H]([C@H](O[C@H]([C@H]1O)O)C(=
    O)O)O)O; C1(C(C(OC(C1O)O)C(=O)O)O)O; O[C
    H]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O; O[
    C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@@H]1O)C
    (O)=O; O=C(O)C1OC(O)C(O)C(O)C1O    		 beta-D-talopyranuronic acid;
    beta-D-taluronic acid;
    D-taluronic acid;
    taluronic acid
    41487
    X0Y
    ZINC000084324960    		 3 C8 H9 N3 O2 InChI=1S/C8H9N3O2/c1-10-6
    -4-9-3-5(6)7(12)11(2)8(10
    )13/h3-4,9H,1-2H3;
    MNPOFAXKBZPGNK-UHFFFAOYSA-N    		 CN1c2c[nH]cc2C(=O)N(C1=O)C; C1(N(C(=O)N(
    c2c1cnc2)C)C)=O; CN1C(=O)N(C)c2c[nH]cc2C
    1=O    		 1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
    41488
    X10    		 13 C22 H18 F3 N3 O3 InChI=1S/C22H18F3N3O3/c23
    -17-10-15(11-18(24)20(17)
    25)13-6-8-14(9-7-13)21(22
    (30)28-31)27-19(29)12-26-
    16-4-2-1-3-5-16/h1-11,21,
    26,31H,12H2,(H,27,29)(H,2
    8,30)/t21-/m1/s1;
    NAFBHKRYHPXZDP-OAQYLSRUSA-N    		 ONC(=O)[CH](NC(=O)CNc1ccccc1)c2ccc(cc2)c
    3cc(F)c(F)c(F)c3; c1ccc(cc1)NCC(=O)NC(c2
    ccc(cc2)c3cc(c(c(c3)F)F)F)C(=O)NO; c1ccc
    (cc1)NCC(=O)N[C@H](c2ccc(cc2)c3cc(c(c(c3
    )F)F)F)C(=O)NO; Fc1cc(cc(F)c1F)c1ccc(cc1
    )C(NC(=O)CNc1ccccc1)C(=O)NO; ONC(=O)[C@H
    ](NC(=O)CNc1ccccc1)c2ccc(cc2)c3cc(F)c(F)
    c(F)c3    		 N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-N~2~-phenylglycinamide
    41489
    X11
    CHEMBL1595789
    ZINC000096901744    		 2 C9 H9 N5 O InChI=1S/C9H9N5O/c10-8-12
    -7(13-9(11)14-8)5-3-1-2-4
    -6(5)15/h1-4,15H,(H4,10,1
    1,12,13,14);
    UFWLHIVKHDCSHZ-UHFFFAOYSA-N    		 n1c(nc(nc1c2c(O)cccc2)N)N; c1ccc(c(c1)c2
    nc(nc(n2)N)N)O; Nc1nc(N)nc(n1)c2ccccc2O    		 2-(4,6-diamino-1,3,5-triazin-2-yl)phenol
    41490
    X12    		 1 C96 H153 N31 O25 InChI=1S/C96H153N31O25/c1
    -50(128)74(124-78(138)62(
    97)15-11-41-112-93(101)10
    2)89(149)120-69(45-54-22-
    30-58(132)31-23-54)84(144
    )110-39-9-5-19-66(118-87(
    147)71(47-56-26-34-60(134
    )35-27-56)122-91(151)76(5
    2(3)130)126-80(140)64(99)
    17-13-43-114-95(105)106)8
    2(142)109-38-8-6-20-67(83
    (143)116-49-73(136)137)11
    7-86(146)68(119-88(148)72
    (48-57-28-36-61(135)37-29
    -57)123-92(152)77(53(4)13
    1)127-81(141)65(100)18-14
    -44-115-96(107)108)21-7-1
    0-40-111-85(145)70(46-55-
    24-32-59(133)33-25-55)121
    -90(150)75(51(2)129)125-7
    9(139)63(98)16-12-42-113-
    94(103)104/h22-37,50-53,6
    2-72,74-77,128-135H,5-21,
    38-49,97-100H2,1-4H3,(H,1
    09,142)(H,110,144)(H,111,
    145)(H,116,143)(H,117,146
    )(H,118,147)(H,119,148)(H
    ,120,149)(H,121,150)(H,12
    2,151)(H,123,152)(H,124,1
    38)(H,125,139)(H,126,140)
    (H,127,141)(H,136,137)(H4
    ,101,102,112)(H4,103,104,
    113)(H4,105,106,114)(H4,1
    07,108,115)/t50-,51-,52-,
    53-,62-,63-,64-,65-,66+,6
    7+,68+,69-,70-,71-,72-,74
    -,75-,76-,77-/m1/s1;
    GFRBISAVUSZQEP-GABXEQJVSA-N    		 [H]/N=C(\N)/NCCC[C@H](C(=O)N[C@H]([C@@H]
    (C)O)C(=O)N[C@H](Cc1ccc(cc1)O)C(=O)NCCCC
    [C@@H](C(=O)NCCCC[C@@H](C(=O)NCC(=O)O)NC
    (=O)[C@H](CCCCNC(=O)[C@@H](Cc2ccc(cc2)O)
    NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCC
    N/C(=N/[H])/N)N)NC(=O)[C@@H](Cc3ccc(cc3)
    O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](C
    CCN/C(=N\[H])/N)N)NC(=O)[C@@H](Cc4ccc(cc
    4)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H]
    (CCCN/C(=N\[H])/N)N)N; CC(C(C(=O)NC(Cc1c
    cc(cc1)O)C(=O)NCCCCC(C(=O)NCCCCC(C(=O)NC
    C(=O)O)NC(=O)C(CCCCNC(=O)C(Cc2ccc(cc2)O)
    NC(=O)C(C(C)O)NC(=O)C(CCCNC(=N)N)N)NC(=O
    )C(Cc3ccc(cc3)O)NC(=O)C(C(C)O)NC(=O)C(CC
    CNC(=N)N)N)NC(=O)C(Cc4ccc(cc4)O)NC(=O)C(
    C(C)O)NC(=O)C(CCCNC(=N)N)N)NC(=O)C(CCCNC
    (=N)N)N)O; C[C@@H](O)[C@@H](NC(=O)[C@H](
    N)CCCNC(N)=N)C(=O)N[C@H](Cc1ccc(O)cc1)C(
    =O)NCCCC[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)
    NC(=O)[C@H](NC(=O)[C@H](N)CCCNC(N)=N)[C@
    @H](C)O)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCC
    NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@H](NC
    (=O)[C@H](N)CCCNC(N)=N)[C@@H](C)O)NC(=O)
    [C@@H](Cc4ccc(O)cc4)NC(=O)[C@H](NC(=O)[C
    @H](N)CCCNC(N)=N)[C@@H](C)O)C(=O)NCC(O)=
    O; C[CH](O)[CH](NC(=O)[CH](N)CCCNC(N)=N)
    C(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCCCC[CH](N
    C(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](NC(=O)
    [CH](N)CCCNC(N)=N)[CH](C)O)C(=O)NCCCC[CH
    ](NC(=O)[CH](CCCCNC(=O)[CH](Cc3ccc(O)cc3
    )NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=N)[CH]
    (C)O)NC(=O)[CH](Cc4ccc(O)cc4)NC(=O)[CH](
    NC(=O)[CH](N)CCCNC(N)=N)[CH](C)O)C(=O)NC
    C(O)=O    		 2-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-5-carbamimidamido-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]ethanoic acid
    41491
    X13
    ZINC000039001821    		 2 C17 H38 N O2 S2 InChI=1S/C17H38NO2S2/c1-1
    8(2,3)16-14-12-10-8-6-5-7
    -9-11-13-15-17-21-22(4,19
    )20/h5-17H2,1-4H3/q+1;
    HCQJSWUFRMNETG-UHFFFAOYSA-N    		 O=S(=O)(SCCCCCCCCCCCCC[N+](C)(C)C)C; C[N
    +](C)(C)CCCCCCCCCCCCCSS(=O)(=O)C; C[N+](
    C)(C)CCCCCCCCCCCCCS[S](C)(=O)=O    		 N,N,N-trimethyl-13-[(methylsulfonyl)sulfanyl]tridecan-1-aminium
    41492
    X14
    ZINC000095921180    		 1 C20 H28 N4 O3 S InChI=1S/C20H28N4O3S/c1-4
    -20(2,3)14-7-10-17-16(11-
    14)18(24-23-17)19(25)22-1
    2-13-5-8-15(9-6-13)28(21,
    26)27/h5-6,8-9,14H,4,7,10
    -12H2,1-3H3,(H,22,25)(H,2
    3,24)(H2,21,26,27)/t14-/m
    1/s1;
    CPRLKIUEXBBIHS-CQSZACIVSA-N    		 CCC(C)(C)[CH]1CCc2n[nH]c(C(=O)NCc3ccc(cc
    3)[S](N)(=O)=O)c2C1; CCC(C)(C)[C@@H]1CCc
    2n[nH]c(C(=O)NCc3ccc(cc3)[S](N)(=O)=O)c2
    C1; CCC(C)(C)[C@@H]1CCc2c(c([nH]n2)C(=O)
    NCc3ccc(cc3)S(=O)(=O)N)C1; CCC(C)(C)C1CC
    c2c(c([nH]n2)C(=O)NCc3ccc(cc3)S(=O)(=O)N
    )C1; O=S(=O)(N)c1ccc(cc1)CNC(=O)c2c3c(nn
    2)CCC(C3)C(C)(C)CC    		 (5R)-5-(2-methylbutan-2-yl)-N-(4-sulfamoylbenzyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
    41493
    X15
    ZINC000003869887    		 1 C3 H8 O10 P2 InChI=1S/C3H8O10P2/c4-2(1
    -12-14(6,7)8)3(5)13-15(9,
    10)11/h2,4H,1H2,(H2,6,7,8
    )(H2,9,10,11)/t2-/m1/s1;
    LJQLQCAXBUHEAZ-UWTATZPHSA-N    		 O[CH](CO[P](O)(O)=O)C(=O)O[P](O)(O)=O; C
    ([C@H](C(=O)OP(=O)(O)O)O)OP(=O)(O)O; O[C
    @H](CO[P](O)(O)=O)C(=O)O[P](O)(O)=O; C(C
    (C(=O)OP(=O)(O)O)O)OP(=O)(O)O; O=P(O)(O)
    OCC(O)C(=O)OP(=O)(O)O    		 1,3-BISPHOSPHOGLYCERIC ACID
    41494
    X16
    CHEMBL2311921
    ZINC000095593342    		 2 C19 H21 N5 O4 S InChI=1S/C19H21N5O4S/c1-1
    0(25)17(20)19(26)24-29(27
    ,28)14-5-3-4-12(8-14)13-6
    -7-15-16(9-13)22-11(2)23-
    18(15)21/h3-10,17,25H,20H
    2,1-2H3,(H,24,26)(H2,21,2
    2,23)/t10-,17+/m1/s1;
    CTJLRNBGVURJQO-QGHHPUGFSA-N    		 C[CH](O)[CH](N)C(=O)N[S](=O)(=O)c1cccc(c
    1)c2ccc3c(N)nc(C)nc3c2; C[C@@H](O)[C@H](
    N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)n
    c(C)nc3c2; O=C(NS(=O)(=O)c3cccc(c2ccc1c(
    nc(nc1N)C)c2)c3)C(N)C(O)C; Cc1nc2cc(ccc2
    c(n1)N)c3cccc(c3)S(=O)(=O)NC(=O)C(C(C)O)
    N; Cc1nc2cc(ccc2c(n1)N)c3cccc(c3)S(=O)(=
    O)NC(=O)[C@H]([C@@H](C)O)N    		 N-{[3-(4-amino-2-methylquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
    41495
    X17    		 1 C22 H29 N3 O2 InChI=1S/C22H29N3O2/c1-13
    -6-17(4-5-18(13)27-3)22(1
    9(26)25(2)20(23)24-22)21-
    10-14-7-15(11-21)9-16(8-1
    4)12-21/h4-6,14-16H,7-12H
    2,1-3H3,(H2,23,24)/t14-,1
    5+,16-,21-,22-/m0/s1;
    HZIOSWLCMNAEBB-HJBSZYCQSA-N    		 Cc1cc(ccc1OC)[C@]2(C(=O)N(C(=N2)N)C)C34C
    C5CC(C3)CC(C5)C4; Cc1cc(ccc1OC)C2(C(=O)N
    (C(=N2)N)C)C34CC5CC(C3)CC(C5)C4; O=C1N(C
    (=NC1(c2ccc(OC)c(c2)C)C53CC4CC(CC(C3)C4)
    C5)N)C; COc1ccc(cc1C)[C]2(N=C(N)N(C)C2=O
    )[C]34CC5[CH2][CH](C[CH]([CH2]5)C3)C4; C
    Oc1ccc(cc1C)[C@@]2(N=C(N)N(C)C2=O)[C@@]3
    4CC5[CH2][CH](C[CH]([CH2]5)C3)C4    		 (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one
    41496
    X18    		 2 C21 H25 Br N4 O2 InChI=1S/C21H25BrN4O2/c1-
    12(16-9-7-15(22)11-23-16)
    24-19(27)14-6-8-17-18(10-
    14)26(20(28)25-17)13(2)21
    (3,4)5/h6-13H,1-5H3,(H,24
    ,27)(H,25,28)/t12-,13+/m0
    /s1;
    DLMZWVVEARAWSJ-QWHCGFSZSA-N    		 C[C@H](NC(=O)c1ccc2NC(=O)N([C@H](C)C(C)(
    C)C)c2c1)c3ccc(Br)cn3; Brc1ccc(nc1)C(C)N
    C(=O)c1ccc2NC(=O)N(c2c1)C(C)C(C)(C)C; C[
    CH](NC(=O)c1ccc2NC(=O)N([CH](C)C(C)(C)C)
    c2c1)c3ccc(Br)cn3; CC(c1ccc(cn1)Br)NC(=O
    )c2ccc3c(c2)N(C(=O)N3)C(C)C(C)(C)C; C[C@
    @H](c1ccc(cn1)Br)NC(=O)c2ccc3c(c2)N(C(=O
    )N3)[C@H](C)C(C)(C)C    		 N-[(1S)-1-(5-bromopyridin-2-yl)ethyl]-3-[(2R)-3,3-dimethylbutan-2-yl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide
    41497
    X19
    ZINC000095921181    		 1 C14 H23 N3 O InChI=1S/C14H23N3O/c1-5-1
    4(2,3)9-6-7-11-10(8-9)12(
    17-16-11)13(18)15-4/h9H,5
    -8H2,1-4H3,(H,15,18)(H,16
    ,17)/t9-/m0/s1;
    WWJOMFPVPCGAKO-VIFPVBQESA-N    		 CCC(C)(C)[C@H]1CCc2c(c([nH]n2)C(=O)NC)C1
    ; CCC(C)(C)[C@H]1CCc2n[nH]c(C(=O)NC)c2C1
    ; O=C(c1c2c(nn1)CCC(C2)C(C)(C)CC)NC; CCC
    (C)(C)C1CCc2c(c([nH]n2)C(=O)NC)C1; CCC(C
    )(C)[CH]1CCc2n[nH]c(C(=O)NC)c2C1    		 (5S)-N-methyl-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
    41498
    X1A
    CHEMBL4742928    		 12 C18 H22 N8 O S InChI=1S/C18H22N8OS/c1-12
    -5-15(26-16(22-12)20-11-2
    1-26)25-4-3-18(10-25)8-24
    (9-18)7-14-6-19-17(28-14)
    23-13(2)27/h5-6,11H,3-4,7
    -10H2,1-2H3,(H,19,23,27);
    DSEWUBFXIVTHKH-UHFFFAOYSA-N    		 Cc1cc(n2c(n1)ncn2)N3CCC4(C3)CN(C4)Cc5cnc
    (s5)NC(=O)C; CC(=O)Nc1sc(CN2CC3(CCN(C3)c
    4cc(C)nc5ncnn45)C2)cn1; C(Nc1sc(cn1)CN2C
    C5(C2)CN(c3n4c(nc(c3)C)ncn4)CC5)(=O)C    		 N-(5-{[6-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,6-diazaspiro[3.4]octan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide
    41499
    X1B    		 0 C18 H19 N5 O4 InChI=1S/C18H19N5O4/c1-22
    -10-20-8-12(22)7-14(19)17
    -21-15(18(27)23(17)9-16(2
    5)26)6-11-2-4-13(24)5-3-1
    1/h2-6,8,10,14,24H,7,9,19
    H2,1H3,(H,25,26)/b15-6-/t
    14-/m0/s1;
    XLAWDXOKBRPKIJ-WACFDSSMSA-N    		 Cn1cncc1C[CH](N)C2=NC(=Cc3ccc(O)cc3)C(=O
    )N2CC(O)=O; Cn1cncc1C[C@H](N)C2=NC(=C/c3
    ccc(O)cc3)\C(=O)N2CC(O)=O; Cn1cncc1CC(C2
    =NC(=Cc3ccc(cc3)O)C(=O)N2CC(=O)O)N; O=C1
    C(/N=C(C(N)Cc2cncn2C)N1CC(O)=O)=C/c1ccc(
    O)cc1; Cn1cncc1C[C@@H](C2=N/C(=C\c3ccc(c
    c3)O)/C(=O)N2CC(=O)O)N    		 {(4Z)-2-[(1S)-1-amino-2-(1-methyl-1H-imidazol-5-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetaldehyde;
    CHROMOPHORE (N1-METHYLATED HIS-TYR-GLY)
    41500
    X1C    		 1 C49 H38 Ir N6 O InChI=1S/C19H18N4O.2C15H1
    0N.Ir/c24-19(7-5-15-8-11-
    20-12-9-15)23-14-16-4-6-1
    8(22-13-16)17-3-1-2-10-21
    -17;2*1-2-6-12(7-3-1)15-1
    1-10-13-8-4-5-9-14(13)16-
    15;/h1-4,6,8-13H,5,7,14H2
    ,(H,23,24);2*1-6,8-11H;/q
    ;;;+1;
    WEVFFROKHIBXQX-UHFFFAOYSA-N    		 O=C(CCc1ccncc1)NCc1ccc2c3ccccn3[Ir+]34(c
    5ccccc5c5ccc6ccccc6n53)(c3ccccc3c3ccc5cc
    ccc5n34)n2c1; c1ccc2c(c1)C=CC3=[N]2[Ir+]
    45(c6c3cccc6)(c7ccccc7C8=CC=C9C=CC=CC9=[
    N]48)[N]1=C(C=CC=C1)C1=[N]5C=C(C=C1)CNC(
    =O)CCc1ccncc1; O=C(CCc1ccncc1)NCc2ccc(nc
    2)c3ccccn3.[Ir+](c4ccccc4c5ccc6ccccc6n5)
    c7ccccc7c8ccc9ccccc9n8    		 {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
    41501
    X1D    		 1 C28 H21 F6 N O4 S InChI=1S/C28H21F6NO4S/c29
    -27(30,31)26(36,28(32,33)
    34)21-13-15-22(16-14-21)3
    5(40(37,38)25-9-5-2-6-10-
    25)19-20-11-17-24(18-12-2
    0)39-23-7-3-1-4-8-23/h1-1
    8,36H,19H2;
    OEAZXUIHXGZVAI-UHFFFAOYSA-N    		 O=S(=O)(N(Cc1ccc(Oc2ccccc2)cc1)c1ccc(cc1
    )C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1; c1ccc(
    cc1)Oc2ccc(cc2)CN(c3ccc(cc3)C(C(F)(F)F)(
    C(F)(F)F)O)S(=O)(=O)c4ccccc4; OC(c1ccc(c
    c1)N(Cc2ccc(Oc3ccccc3)cc2)[S](=O)(=O)c4c
    cccc4)(C(F)(F)F)C(F)(F)F    		 N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide
    41502
    X1E
    CHEMBL1236749
    ZINC000003860188    		 1 C8 H12 N2 O3 S InChI=1S/C8H12N2O3S/c1-8(
    2)4(7(12)13)10-5(11)3(9)6
    (10)14-8/h3-4,6H,9H2,1-2H
    3,(H,12,13)/t3-,4+,6-/m1/
    s1;
    NGHVIOIJCVXTGV-ALEPSDHESA-N    		 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O
    )O)C; CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C; CC
    1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O;
    CC1(C)S[CH]2[CH](N)C(=O)N2[CH]1C(O)=O;
    O=C(O)C1N2C(=O)C(N)C2SC1(C)C    		 (2S,5R,6R)-6-AMINO-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID;
    6-AMINOPENICILLANIC ACID
    41503
    X1F    		 1 C15 H23 N O11 InChI=1S/C15H23NO11/c1-6(
    17)16-11-9(20)4-15(24,14(
    22)23)27-13(11)12(26-8(3)
    19)10(21)5-25-7(2)18/h9-1
    3,20-21,24H,4-5H2,1-3H3,(
    H,16,17)(H,22,23)/t9-,10+
    ,11+,12+,13+,15+/m0/s1;
    NIHNZVQGPXTJRU-FSTWUICMSA-N    		 CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)OC(=O)C)
    (C(=O)O)O)O; OC(=O)C1(O)CC(O)C(NC(C)=O)C
    (O1)C(OC(C)=O)C(O)COC(C)=O; CC(=O)N[C@@H
    ]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](OC(C)=
    O)[C@H](O)COC(C)=O)C(O)=O; CC(=O)N[CH]1[
    CH](O)C[C](O)(O[CH]1[CH](OC(C)=O)[CH](O)
    COC(C)=O)C(O)=O; CC(=O)N[C@@H]1[C@H](C[C
    @@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)OC(=
    O)C)(C(=O)O)O)O    		 5-acetamido-7,9-di-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid
    41504
    X1G
    ZINC000000285400    		 2 C13 H17 N O3 InChI=1S/C13H17NO3/c1-9(2
    )5-13(15)14-7-10-3-4-11-1
    2(6-10)17-8-16-11/h3-4,6,
    9H,5,7-8H2,1-2H3,(H,14,15
    );
    NWXRYDNKTVYDSZ-UHFFFAOYSA-N    		 CC(C)CC(=O)NCc1ccc2OCOc2c1; CC(C)CC(=O)N
    Cc1ccc2c(c1)OCO2; c1cc(CNC(CC(C)C)=O)cc2
    c1OCO2    		 N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-methylbutanamide
    41505
    X1H    		 4 C22 H16 O4 S InChI=1S/C22H16O4S/c1-26-
    17-9-4-13(5-10-17)21(25)2
    0-18-11-8-16(24)12-19(18)
    27-22(20)14-2-6-15(23)7-3
    -14/h2-12,23-24H,1H3;
    PYIMIJKXPOXOFJ-UHFFFAOYSA-N    		 COc1ccc(cc1)C(=O)c2c(sc3cc(O)ccc23)c4ccc
    (O)cc4; O=C(c1c3ccc(O)cc3sc1c2ccc(O)cc2)
    c4ccc(OC)cc4; COc1ccc(cc1)C(=O)c2c3ccc(c
    c3sc2c4ccc(cc4)O)O    		 [6-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOTHIOPHEN-3-YL](4-METHOXYPHENYL)METHANONE
    41506
    X1I    		 1 C46 H37 F4 Ir N7 O3 InChI=1S/C24H25N5O3.2C11H
    6F2N.Ir/c1-24(2,3)32-23(3
    1)29-21(14-17-9-12-25-13-
    10-17)22(30)28-16-18-7-8-
    20(27-15-18)19-6-4-5-11-2
    6-19;2*12-8-4-5-9(10(13)7
    -8)11-3-1-2-6-14-11;/h4-1
    3,15-16,21H,14H2,1-3H3,(H
    ,29,31);2*1-4,6-7H;/q;;;+
    1/b28-16-;;;/t21-;;;/m0..
    ./s1;
    LDKNWUFMVCZIBD-KTTJNWLLSA-N    		 CC(C)(C)OC(=O)N[C@@H](Cc1ccncc1)C(=O)N=C
    c2ccc(nc2)c3ccccn3.Fc4cc(F)c(c([Ir+]c5cc
    (F)cc(F)c5c6ccccn6)c4)c7ccccn7; CC(C)(C)
    OC(=O)N[CH](Cc1ccncc1)C(=O)N=Cc2ccc(nc2)
    c3ccccn3.Fc4cc(F)c(c([Ir+]c5cc(F)cc(F)c5
    c6ccccn6)c4)c7ccccn7; CC(C)(C)OC(=O)NC(C
    c1ccncc1)C(=O)N=CC2=C[N]3=C(C=C2)C4=[N](
    [Ir+]356(c7cc(cc(c7C8=[N]5C=CC=C8)F)F)c9
    cc(cc(c9C1=CC=CC=[N]61)F)F)C=CC=C4; CC(C
    )(C)OC(=O)N[C@@H](Cc1ccncc1)C(=O)/N=C\C2
    =C[N]3=C(C=C2)C4=[N]([Ir+]356(c7cc(cc(c7
    C8=[N]5C=CC=C8)F)F)c9cc(cc(c9C1=CC=CC=[N
    ]61)F)F)C=CC=C4; Fc1cc2c(c(F)c1)c1ccccn1
    [Ir+]212(c3cc(F)cc(F)c3c3ccccn31)n1ccccc
    1c1ccc(cn12)/C=N\C(=O)C(NC(=O)OC(C)(C)C)
    Cc1ccncc1    		 {tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methylidene]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[3,5-difluoro-2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
    41507
    X1J
    ZINC000068591508    		 2 C10 H12 N2 O InChI=1S/C10H12N2O/c1-7(1
    3)12-5-8-2-3-10(11)4-9(8)
    6-12/h2-4H,5-6,11H2,1H3;
    YIOYWZUOBVMFGA-UHFFFAOYSA-N    		 CC(=O)N1Cc2ccc(cc2C1)N; c2c1c(CN(C1)C(=O
    )C)ccc2N; CC(=O)N1Cc2ccc(N)cc2C1    		 1-(5-amino-1,3-dihydro-2H-isoindol-2-yl)ethan-1-one
    41508
    X1L    		 1 C20 H23 F2 N3 O4 S InChI=1S/C20H23F2N3O4S/c1
    -20(21,22)19-23-12-15(18(
    25-19)29-14-6-4-3-5-7-14)
    17(26)24-16(13-8-9-13)10-
    11-30(2,27)28/h3-7,12-13,
    16H,8-11H2,1-2H3,(H,24,26
    );
    DBNMEVJJGIPVCE-UHFFFAOYSA-N    		 CC(F)(F)c1ncc(C(=O)N[C@@H](CC[S](C)(=O)=
    O)C2CC2)c(Oc3ccccc3)n1; CC(c1ncc(c(n1)Oc
    2ccccc2)C(=O)NC(CCS(=O)(=O)C)C3CC3)(F)F;
    FC(C)(F)c1nc(Oc2ccccc2)c(cn1)C(=O)NC(CC
    S(C)(=O)=O)C1CC1; CC(c1ncc(c(n1)Oc2ccccc
    2)C(=O)N[C@H](CCS(=O)(=O)C)C3CC3)(F)F; C
    C(F)(F)c1ncc(C(=O)N[CH](CC[S](C)(=O)=O)C
    2CC2)c(Oc3ccccc3)n1    		 N-[(1S)-1-cyclopropyl-3-(methanesulfonyl)propyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
    41509
    X1M
    CHEMBL4558231
    ZINC000051523626    		 1 C8 H12 N2 O InChI=1S/C8H12N2O/c1-9-6-
    7-4-3-5-8(10-7)11-2/h3-5,
    9H,6H2,1-2H3;
    ZCDSYDMWOVSOBD-UHFFFAOYSA-N    		 c1(nc(OC)ccc1)CNC; CNCc1cccc(OC)n1; CNCc
    1cccc(n1)OC    		 1-(6-methoxypyridin-2-yl)-N-methylmethanamine
    41510
    X1N
    ZINC000103560728    		 2 C16 H13 N5 O2 S InChI=1S/C16H13N5O2S/c1-9
    -18-13-6-5-10-8-17-16(20-
    14(10)15(13)24-9)19-11-3-
    2-4-12(7-11)21(22)23/h2,4
    ,7-8H,3,5-6H2,1H3/b19-11-;
    CMWWYSDXIZEJPA-ODLFYWEKSA-N    		 [O-][N+](=O)C=4C=CCC(=N\c1ncc3c(n1)c2sc(
    nc2CC3)C)\C=4; Cc1nc2c(s1)-c3c(cnc(n3)N=
    C4CC=CC(=C4)[N+](=O)[O-])CC2; Cc1sc2c(CC
    c3cnc(N=C4CC=CC(=C4)[N+]([O-])=O)nc23)n1    		 2-METHYL-N-[(1Z)-3-NITROCYCLOHEXA-2,4-DIEN-1-YLIDENE]-4,5-DIHYDRO[1,3]THIAZOLO[4,5-H]QUINAZOLIN-8-AMINE
    41511
    X1O    		 1 C41 H30 F4 Ir N6 O InChI=1S/C19H18N4O.2C11H6
    F2N.Ir/c24-19(7-5-15-8-11
    -20-12-9-15)23-14-16-4-6-
    18(22-13-16)17-3-1-2-10-2
    1-17;2*12-8-4-5-9(10(13)7
    -8)11-3-1-2-6-14-11;/h1-4
    ,6,8-13H,5,7,14H2,(H,23,2
    4);2*1-4,6-7H;/q;;;+1;
    NEHHQRNZQGEUJN-UHFFFAOYSA-N    		 c1cnccc1CCC(=O)NCC2=CC=C3C4=CC=CC=[N]4[I
    r+]56([N]3=C2)(c7cc(cc(c7C8=[N]5C=CC=C8)
    F)F)c9cc(cc(c9C1=CC=CC=[N]61)F)F; Fc1cc(
    F)c(c([Ir+]c2cc(F)cc(F)c2c3ccccn3)c1)c4c
    cccn4.O=C(CCc5ccncc5)NCc6ccc(nc6)c7ccccn
    7; Fc1cc2c(c(F)c1)c1ccccn1[Ir+]212(c3cc(
    F)cc(F)c3c3ccccn31)n1ccccc1c1ccc(cn12)CN
    C(=O)CCc1ccncc1    		 {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[3,5-difluoro-2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
    41512
    X1P
    CHEMBL1236752    		 3 C5 H11 O8 P InChI=1S/C5H11O8P/c6-2-1-
    12-5(4(8)3(2)7)13-14(9,10
    )11/h2-8H,1H2,(H2,9,10,11
    )/t2-,3+,4-,5-/m1/s1;
    ILXHFXFPPZGENN-KKQCNMDGSA-N    		 C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O
    )O)O)O; O[CH]1CO[CH](O[P](O)(O)=O)[CH](O
    )[CH]1O; C1C(C(C(C(O1)OP(=O)(O)O)O)O)O;
    O[C@@H]1CO[C@H](O[P](O)(O)=O)[C@H](O)[C@
    H]1O; O=P(OC1OCC(O)C(O)C1O)(O)O    		 1-O-phosphono-alpha-D-xylopyranose;
    1-O-phosphono-alpha-D-xylose;
    1-O-phosphono-D-xylose;
    1-O-phosphono-xylose
    41513
    X1Q    		 2 C19 H21 N5 InChI=1S/C19H21N5/c1-3-20
    -14-19-21-22-23-24(19)13-
    12-16-10-7-11-18(15(16)2)
    17-8-5-4-6-9-17/h4-13,20H
    ,3,14H2,1-2H3/b13-12+;
    WDSZHUIPBINVDD-OUKQBFOZSA-N    		 CCNCc1nnnn1/C=C/c2cccc(c2C)c3ccccc3; CCN
    Cc1nnnn1C=Cc2cccc(c2C)c3ccccc3    		 ~{N}-[[1-[(~{E})-2-(2-methyl-3-phenyl-phenyl)ethenyl]-1,2,3,4-tetrazol-5-yl]methyl]ethanamine
    41514
    X1R    		 2 C6 H12 O4 S InChI=1S/C6H12O4S/c1-2-4-
    11(9,10)5-3-6(7)8/h2-5H2,
    1H3,(H,7,8);
    MVRIMOMHOJBOKT-UHFFFAOYSA-N    		 CCCS(=O)(=O)CCC(=O)O; CCC[S](=O)(=O)CCC(
    O)=O; O=C(O)CCS(=O)(=O)CCC    		 3-(PROPYLSULFONYL)PROPANOIC ACID
    41515
    X1S
    ZINC000001848385    		 2 C3 H6 O5 S InChI=1S/C3H6O5S/c4-3(5)1
    -2-9(6,7)8/h1-2H2,(H,4,5)
    (H,6,7,8);
    OURSFPZPOXNNKX-UHFFFAOYSA-N    		 OC(=O)CC[S](O)(=O)=O; C(CS(=O)(=O)O)C(=O
    )O; O=C(O)CCS(=O)(=O)O    		 3-SULFOPROPANOIC ACID
    41516
    X1T    		 4 C21 H22 F2 N4 O3 InChI=1S/C21H22F2N4O3/c1-
    2-30-18-9-19-24-14(8-13-6
    -7-29-12-13)10-27(19)11-1
    7(18)26-21(28)16-5-3-4-15
    (25-16)20(22)23/h3-5,9-11
    ,13,20H,2,6-8,12H2,1H3,(H
    ,26,28)/t13-/m0/s1;
    OJFHALJCAIWBCB-ZDUSSCGKSA-N    		 FC(F)c1cccc(n1)C(=O)Nc1cn2cc(nc2cc1OCC)C
    C1CCOC1; CCOc1cc2nc(C[CH]3CCOC3)cn2cc1NC
    (=O)c4cccc(n4)C(F)F; CCOc1cc2nc(C[C@H]3C
    COC3)cn2cc1NC(=O)c4cccc(n4)C(F)F; CCOc1c
    c2nc(cn2cc1NC(=O)c3cccc(n3)C(F)F)CC4CCOC
    4; CCOc1cc2nc(cn2cc1NC(=O)c3cccc(n3)C(F)
    F)C[C@H]4CCOC4    		 6-(difluoromethyl)-N-[(4R)-7-ethoxy-2-{[(3R)-oxolan-3-yl]methyl}imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide
    41517
    X1V    		 5 C26 H32 Cl N5 O5 S3 InChI=1S/C26H32ClN5O5S3/c
    1-15(2)22-26(37)29-13-16-
    4-3-5-17(12-16)23(34)31-1
    8(14-30-25(36)19-6-7-20(2
    7)40-19)24(35)28-9-11-39-
    38-10-8-21(33)32-22/h3-7,
    12,15,18,22H,8-11,13-14H2
    ,1-2H3,(H,28,35)(H,29,37)
    (H,30,36)(H,31,34)(H,32,3
    3)/t18-,22+/m0/s1;
    YNRUDSNJNOWNHB-PGRDOPGGSA-N    		 CC(C)[C@@H]1C(=O)NCc2cccc(c2)C(=O)N[C@H]
    (C(=O)NCCSSCCC(=O)N1)CNC(=O)c3ccc(s3)Cl;
    CC(C)[C@H]1NC(=O)CCSSCCNC(=O)[C@H](CNC(
    =O)c2sc(Cl)cc2)NC(=O)c3cccc(CNC1=O)c3; C
    C(C)C1C(=O)NCc2cccc(c2)C(=O)NC(C(=O)NCCS
    SCCC(=O)N1)CNC(=O)c3ccc(s3)Cl; CC(C)[CH]
    1NC(=O)CCSSCCNC(=O)[CH](CNC(=O)c2sc(Cl)c
    c2)NC(=O)c3cccc(CNC1=O)c3    		 5-chloranyl-N-[[(4S,15R)-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide;
    macrocycle X1vE;
    5-chloro-N-[[(4S,15R)-15-isopropyl-2,5,13,16-tetraoxo-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide
    41518
    X1W    		 1 C27 H32 N6 O InChI=1S/C27H32N6O/c1-19(
    2)22-15-30-33-26(29-14-20
    -9-5-3-6-10-20)13-25(32-2
    7(22)33)31-23-16-28-17-24
    (23)34-18-21-11-7-4-8-12-
    21/h3-13,15,19,23-24,28-2
    9H,14,16-18H2,1-2H3,(H,31
    ,32)/t23-,24+/m0/s1;
    OILLVYGGTARBHU-BJKOFHAPSA-N    		 CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CNC[CH]
    4OCc5ccccc5)nc12; CC(C)c1cnn2c1nc(cc2NCc
    3ccccc3)NC4CNCC4OCc5ccccc5; CC(C)c1cnn2c
    1nc(cc2NCc3ccccc3)N[C@H]4CNC[C@H]4OCc5cc
    ccc5; CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]4
    CNC[C@H]4OCc5ccccc5)nc12    		 N5-[(3S,4R)-4-phenylmethoxypyrrolidin-3-yl]-N7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
    41519
    X1X
    ZINC000034455266    		 4 C6 H10 O7 InChI=1S/C6H10O7/c7-1-2(8
    )4(5(10)11)13-6(12)3(1)9/
    h1-4,6-9,12H,(H,10,11)/t1
    -,2+,3-,4-,6-/m0/s1;
    AEMOLEFTQBMNLQ-JWKHNPINSA-N    		 [C@@H]1([C@H]([C@H](O[C@@H]([C@H]1O)O)C(
    =O)O)O)O; C1(C(C(OC(C1O)O)C(=O)O)O)O; O[
    CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O; O
    =C(O)C1OC(O)C(O)C(O)C1O; O[C@H]1O[C@@H](
    [C@H](O)[C@H](O)[C@@H]1O)C(O)=O    		 alpha-D-talopyranuronic acid;
    alpha-D-taluronic acid;
    D-taluronic acid;
    taluronic acid;
    alpha-D-taluronate
    41520
    X1Y    		 0 C10 H20 N2 O2 InChI=1S/C10H20N2O2/c13-9
    -6-7-12(10(14)11-9)8-4-2-
    1-3-5-8/h8-11,13-14H,1-7H
    2/t9-,10-/m1/s1;
    QJXOGSBPPLHAFK-NXEZZACHSA-N    		 O[C@@H]1CCN(C2CCCCC2)[C@H](O)N1; N1(C(O)
    NC(O)CC1)C2CCCCC2; C1CCC(CC1)N2CCC(NC2O)
    O; C1CCC(CC1)N2CC[C@H](N[C@H]2O)O; O[CH]
    1CCN(C2CCCCC2)[CH](O)N1    		 (2R,4R)-1-cyclohexylhexahydropyrimidine-2,4-diol
    41521
    X1Z    		 2 C29 H43 F2 N5 O6 S InChI=1S/C29H43F2N5O6S/c1
    -42-17-20(25(39)36-28(10-
    5-11-28)23(37)27(41)33-16
    -21-32-14-15-43-21)34-26(
    40)22(18-6-3-2-4-7-18)35-
    24(38)19-8-12-29(30,31)13
    -9-19/h14-15,18-20,22-23,
    37H,2-13,16-17H2,1H3,(H,3
    3,41)(H,34,40)(H,35,38)(H
    ,36,39)/t20-,22-,23-/m1/s
    1;
    UHHQICGXTSMHIU-YMPZKCBVSA-N    		 COCC(C(=O)NC1(CCC1)C(C(=O)NCc2nccs2)O)NC
    (=O)C(C3CCCCC3)NC(=O)C4CCC(CC4)(F)F; COC
    [C@H](C(=O)NC1(CCC1)[C@@H](C(=O)NCc2nccs
    2)O)NC(=O)[C@@H](C3CCCCC3)NC(=O)C4CCC(CC
    4)(F)F; COC[CH](NC(=O)[CH](NC(=O)C1CCC(F
    )(F)CC1)C2CCCCC2)C(=O)NC3(CCC3)[CH](O)C(
    =O)NCc4sccn4; COC[C@@H](NC(=O)[C@H](NC(=
    O)C1CCC(F)(F)CC1)C2CCCCC2)C(=O)NC3(CCC3)
    [C@H](O)C(=O)NCc4sccn4    		 ~{N}-[(1~{R})-1-cyclohexyl-2-[[(2~{R})-3-methoxy-1-oxidanylidene-1-[[1-[(1~{S})-1-oxidanyl-2-oxidanylidene-2-(1,3-thiazol-2-ylmethylamino)ethyl]cyclobutyl]amino]propan-2-yl]amino]-2-oxidanylidene-ethyl]-4,4-bis(fluoranyl)cyclohexane-1-carboxamide
    41522
    X20
    CHEMBL3109940
    ZINC000095920983    		 1 C24 H24 Cl N5 O4 InChI=1S/C24H24ClN5O4/c1-
    24(2,3)34-23(32)30-18-10-
    21(27-11-15(18)9-19(30)20
    -12-26-13-33-20)28-17-7-6
    -14(8-16(17)25)22(31)29(4
    )5/h6-13H,1-5H3,(H,27,28);
    VGVIWBCNXYVLQY-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)n1c2cc(ncc2cc1c3cnco3)Nc4c
    cc(cc4Cl)C(=O)N(C)C; CN(C)C(=O)c1ccc(Nc2
    cc3n(C(=O)OC(C)(C)C)c(cc3cn2)c4ocnc4)c(C
    l)c1; O=C(N(C)C)c1ccc(c(Cl)c1)Nc4ncc3c(n
    (c(c2ocnc2)c3)C(=O)OC(C)(C)C)c4    		 tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]amino}-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
    41523
    X21
    CHEMBL3109945    		 1 C26 H26 Cl N7 O2 InChI=1S/C26H26ClN7O2/c1-
    26(2,3)36-25(35)34-21(18-
    12-30-33(5)14-18)9-17-11-
    29-24(10-22(17)34)31-20-7
    -6-16(8-19(20)27)23-13-28
    -15-32(23)4/h6-15H,1-5H3,
    (H,29,31);
    BXKNUXDLZJPPBO-UHFFFAOYSA-N    		 Cn1cc(cn1)c2cc3cnc(Nc4ccc(cc4Cl)c5cncn5C
    )cc3n2C(=O)OC(C)(C)C; Clc2cc(c1cncn1C)cc
    c2Nc5ncc4c(n(c(c3cn(nc3)C)c4)C(=O)OC(C)(
    C)C)c5; CC(C)(C)OC(=O)n1c2cc(ncc2cc1c3cn
    n(c3)C)Nc4ccc(cc4Cl)c5cncn5C    		 tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
    41524
    X22
    CHEMBL573550
    ZINC000039090749    		 18 C28 H36 N4 O4 InChI=1S/C28H36N4O4/c1-2-
    22(29)26(34)31-25-20(17-3
    3)13-14-21-15-16-23(32(21
    )28(25)36)27(35)30-24(18-
    9-5-3-6-10-18)19-11-7-4-8
    -12-19/h3-12,20-25,33H,2,
    13-17,29H2,1H3,(H,30,35)(
    H,31,34)/t20-,21+,22+,23+
    ,25+/m1/s1;
    WXYVFFGXHFXTLU-FCRIMTMASA-N    		 CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@
    H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CO)N
    ; O=C(NC(c1ccccc1)c2ccccc2)C4N3C(=O)C(NC
    (=O)C(N)CC)C(CCC3CC4)CO; CC[CH](N)C(=O)N
    [CH]1[CH](CO)CC[CH]2CC[CH](N2C1=O)C(=O)N
    C(c3ccccc3)c4ccccc4; CC[C@H](N)C(=O)N[C@
    H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O
    )NC(c3ccccc3)c4ccccc4; CCC(C(=O)NC1C(CCC
    2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CO
    )N    		 (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide;
    2(S),3(S),6(S),7(S),9a(S) 6-(2-Amino-butyrylamino)-7-hydroxymethyl-5-oxo-octahydro-pyrrolo[1,2-a]azepine-3-carboxylic acid benzhydryl-amide
    41525
    X23
    CHEMBL575807
    ZINC000039091380    		 14 C28 H37 N5 O3 InChI=1S/C28H37N5O3/c1-2-
    22(30)26(34)32-25-20(17-2
    9)13-14-21-15-16-23(33(21
    )28(25)36)27(35)31-24(18-
    9-5-3-6-10-18)19-11-7-4-8
    -12-19/h3-12,20-25H,2,13-
    17,29-30H2,1H3,(H,31,35)(
    H,32,34)/t20-,21+,22+,23+
    ,25+/m1/s1;
    XXJHZERDDCOFPK-FCRIMTMASA-N    		 CC[C@H](N)C(=O)N[C@H]1[C@@H](CN)CC[C@H]2
    CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4
    ; O=C(NC(c1ccccc1)c2ccccc2)C4N3C(=O)C(NC
    (=O)C(N)CC)C(CCC3CC4)CN; CC[CH](N)C(=O)N
    [CH]1[CH](CN)CC[CH]2CC[CH](N2C1=O)C(=O)N
    C(c3ccccc3)c4ccccc4; CC[C@@H](C(=O)N[C@H
    ]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c
    3ccccc3)c4ccccc4)CN)N; CCC(C(=O)NC1C(CCC
    2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CN
    )N    		 (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide;
    2(S),3(S),6(S),7(S),9a(S) 6-(2-Amino-butyrylamino)-7-aminomethyl-5-oxo-octahydro-pyrrolo[1,2-a]azepine-3-carboxylic acid benzhydryl-amide
    41526
    X24
    CHEMBL1615283    		 3 C30 H38 N4 O3 InChI=1S/C30H38N4O3/c1-30
    (2,3)37-29(36)33-19-22-10
    -8-21(9-11-22)18-32-28(35
    )25-16-27(23-14-12-20(17-
    31)13-15-23)34-26-7-5-4-6
    -24(25)26/h4-7,12-16,21-2
    2H,8-11,17-19,31H2,1-3H3,
    (H,32,35)(H,33,36)/t21-,2
    2-;
    XMVDERVZJOZBTJ-HZCBDIJESA-N    		 CC(C)(C)OC(=O)NC[CH]1CC[CH](CC1)CNC(=O)c
    2cc(nc3ccccc23)c4ccc(CN)cc4; O=C(OC(C)(C
    )C)NCC1CCC(CC1)CNC(=O)c2c4ccccc4nc(c2)c3
    ccc(cc3)CN; CC(C)(C)OC(=O)NCC1CCC(CC1)CN
    C(=O)c2cc(nc3c2cccc3)c4ccc(cc4)CN; CC(C)
    (C)OC(=O)NC[C@H]1CC[C@@H](CC1)CNC(=O)c2c
    c(nc3ccccc23)c4ccc(CN)cc4    		 TERT-BUTYL [(TRANS-4-{[({2-[4-(AMINOMETHYL)PHENYL]QUINOLIN-4-YL}CARBONYL)AMINO]METHYL}CYCLOHEXYL)METHYL]CARBAMATE
    41527
    X25
    CHEMBL2171217
    ZINC000095556342    		 3 C23 H23 N3 O3 InChI=1S/C23H23N3O3/c1-15
    -21-18(27-17-10-12-24-13-
    11-17)8-5-9-19(21)28-22(1
    5)23-25-20(26-29-23)14-16
    -6-3-2-4-7-16/h2-9,17,24H
    ,10-14H2,1H3;
    QVBWWXFSCCHYFK-UHFFFAOYSA-N    		 Cc1c2c(cccc2OC3CCNCC3)oc1c4nc(no4)Cc5ccc
    cc5; Cc1c(oc2cccc(OC3CCNCC3)c12)c4onc(Cc
    5ccccc5)n4; n1c(onc1Cc2ccccc2)c4oc5cccc(
    OC3CCNCC3)c5c4C    		 4-{[2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methyl-1-benzofuran-4-yl]oxy}piperidine
    41528
    X26    		 1 C37 H48 N8 O3 InChI=1S/C37H48N8O3/c1-25
    (2)48-33-23-26(35(46)44-1
    7-15-27(16-18-44)43-21-19
    -41(3)20-22-43)13-14-30(3
    3)39-37-38-24-32-34(40-37
    )45(28-9-5-6-10-28)31-12-
    8-7-11-29(31)36(47)42(32)
    4/h7-8,11-14,23-25,27-28H
    ,5-6,9-10,15-22H2,1-4H3,(
    H,38,39,40);
    BSUIAMSRPQCIKT-UHFFFAOYSA-N    		 CC(C)Oc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N
    (C5CCCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7
    ; O=C3c1c(cccc1)N(C2CCCC2)c4c(N3C)cnc(n4
    )Nc5ccc(cc5OC(C)C)C(=O)N6CCC(CC6)N7CCN(C
    )CC7; CC(C)Oc1cc(ccc1Nc2ncc3c(n2)N(c4ccc
    cc4C(=O)N3C)C5CCCC5)C(=O)N6CCC(CC6)N7CCN
    (CC7)C    		 11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
    41529
    X27    		 1 C27 H33 N7 O2 InChI=1S/C27H33N7O2/c1-18
    (2)34-21-9-7-6-8-20(21)26
    (35)32(4)23-17-28-27(30-2
    5(23)34)29-19-10-11-22(24
    (16-19)36-5)33-14-12-31(3
    )13-15-33/h6-11,16-18H,12
    -15H2,1-5H3,(H,28,29,30);
    OIBWIGLECGTHPO-UHFFFAOYSA-N    		 CC(C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(
    c(c4)OC)N5CCN(CC5)C)C; COc1cc(Nc2ncc3N(C
    )C(=O)c4ccccc4N(C(C)C)c3n2)ccc1N5CCN(C)C
    C5; O=C2N(c1cnc(nc1N(c3c2cccc3)C(C)C)Nc4
    ccc(c(c4)OC)N5CCN(CC5)C)C    		 2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
    41530
    X28
    CHEMBL4457557
    ZINC000584905753    		 2 C23 H21 N O3 InChI=1S/C23H21NO3/c24-23
    (27)20-11-9-18(13-16-5-2-
    1-3-6-16)15-21(20)19-8-4-
    7-17(14-19)10-12-22(25)26
    /h1-9,11,14-15H,10,12-13H
    2,(H2,24,27)(H,25,26);
    UHEGDWIZAOPGIY-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2ccc(c(c2)c3cccc(c3)CCC(=O)O
    )C(=O)N; NC(=O)c1ccc(Cc2ccccc2)cc1c3cccc
    (CCC(O)=O)c3    		 3-(5'-BENZYL-2'-CARBAMOYLBIPHENYL-3-YL)PROPANOIC ACID
    41531
    X29
    ZINC000098209600    		 1 C12 H7 Br Cl N3 O2 InChI=1S/C12H7BrClN3O2/c1
    3-6-1-2-11-15-16-12(17(11
    )5-6)7-3-8(14)10(19)4-9(7
    )18/h1-5,18-19H;
    NLZHDDXNSHMPRC-UHFFFAOYSA-N    		 Clc3cc(c1nnc2ccc(Br)cn12)c(O)cc3O; c1cc2
    nnc(n2cc1Br)c3cc(c(cc3O)O)Cl; Oc1cc(O)c(
    cc1Cl)c2nnc3ccc(Br)cn23    		 4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol
    41532
    X2A
    ZINC000205036373    		 2 C50 H58 N6 O8 InChI=1S/C50H58N6O8/c51-3
    1-33-7-1-9-37(27-33)35-15
    -23-55(24-16-35)43(57)39-
    11-3-13-41(29-39)53-45(59
    )49(62)48(21-6-22-48)63-5
    0(64-49,47(61)19-5-20-47)
    46(60)54-42-14-4-12-40(30
    -42)44(58)56-25-17-36(18-
    26-56)38-10-2-8-34(28-38)
    32-52/h1-4,7-14,27-30,35-
    36,61-62H,5-6,15-26,31-32
    ,51-52H2,(H,53,59)(H,54,6
    0)/t49-,50+/m0/s1;
    SNRGDRCFKQFZAO-LOYCUKJKSA-N    		 NCc1cccc(c1)[C@@H]2CCN(CC2)C(=O)c3cccc(N
    C(=O)[C@]4(O)O[C@](OC45CCC5)(C(=O)Nc6ccc
    c(c6)C(=O)N7CC[C@@H](CC7)c8cccc(CN)c8)C9
    (O)CCC9)c3; NCc1cccc(c1)[CH]2CCN(CC2)C(=
    O)c3cccc(NC(=O)[C]4(O)O[C](OC45CCC5)(C(=
    O)Nc6cccc(c6)C(=O)N7CC[CH](CC7)c8cccc(CN
    )c8)C9(O)CCC9)c3; c1cc(cc(c1)C2CCN(CC2)C
    (=O)c3cccc(c3)NC(=O)C4(C5(CCC5)OC(O4)(C(
    =O)Nc6cccc(c6)C(=O)N7CCC(CC7)c8cccc(c8)C
    N)C9(CCC9)O)O)CN; c1cc(cc(c1)C2CCN(CC2)C
    (=O)c3cccc(c3)NC(=O)[C@]4(C5(CCC5)O[C@@]
    (O4)(C(=O)Nc6cccc(c6)C(=O)N7CCC(CC7)c8cc
    cc(c8)CN)C9(CCC9)O)O)CN; O=C(N2CCC(c1ccc
    c(c1)CN)CC2)c3cc(ccc3)NC(=O)C5(O)OC(OC45
    CCC4)(C(=O)Nc8cc(C(=O)N7CCC(c6cccc(c6)CN
    )CC7)ccc8)C9(O)CCC9    		 (6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide
    41533
    X2B    		 1 C56 H43 Ir N7 O2 InChI=1S/C26H23N5O2.2C15H
    10N.Ir/c32-25(21-6-2-1-3-
    7-21)31-24(16-19-11-14-27
    -15-12-19)26(33)30-18-20-
    9-10-23(29-17-20)22-8-4-5
    -13-28-22;2*1-2-6-12(7-3-
    1)15-11-10-13-8-4-5-9-14(
    13)16-15;/h1-15,17,24H,16
    ,18H2,(H,30,33)(H,31,32);
    2*1-6,8-11H;/q;;;+1/t24-;
    ;;/m0.../s1;
    BFGVORUPINRCOM-VRMKZKMYSA-N    		 c1ccc(cc1)C(=O)N[C@@H](Cc2ccncc2)C(=O)NC
    C3=C[N]4=C(C=C3)C5=[N]([Ir+]467(c8ccccc8
    C9=[N]6c1ccccc1C=C9)c1ccccc1C1=CC=C2C=CC
    =CC2=[N]71)C=CC=C5; c1ccc(cc1)C(=O)NC(Cc
    2ccncc2)C(=O)NCC3=C[N]4=C(C=C3)C5=[N]([I
    r+]467(c8ccccc8C9=[N]6c1ccccc1C=C9)c1ccc
    cc1C1=CC=C2C=CC=CC2=[N]71)C=CC=C5; O=C(N
    Cc1ccc(nc1)c2ccccn2)[CH](Cc3ccncc3)NC(=O
    )c4ccccc4.[Ir+](c5ccccc5c6ccc7ccccc7n6)c
    8ccccc8c9ccc%10ccccc%10n9; O=C(NCc1ccc(n
    c1)c2ccccn2)[C@H](Cc3ccncc3)NC(=O)c4cccc
    c4.[Ir+](c5ccccc5c6ccc7ccccc7n6)c8ccccc8
    c9ccc%10ccccc%10n9; O=C(NCc1ccc2c3ccccn3
    [Ir+]34(c5ccccc5c5ccc6ccccc6n53)(c3ccccc
    3c3ccc5ccccc5n34)n2c1)C(NC(=O)c1ccccc1)C
    c1ccncc1    		 {N-[1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]benzamide}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
    41534
    X2C
    ZINC000095592860    		 2 C23 H32 N4 O InChI=1S/C23H32N4O/c1-15-
    4-3-5-17(8-15)20-12-21(20
    )26-6-7-28-22-14-25-13-18
    (22)11-19-9-16(2)10-23(24
    )27-19/h3-5,8-10,18,20-22
    ,25-26H,6-7,11-14H2,1-2H3
    ,(H2,24,27)/t18-,20+,21-,
    22+/m1/s1;
    AMEMBWOWTMXVHT-ZDFPQIBNSA-N    		 Cc1cccc(c1)C2CC2NCCOC3CNCC3Cc4cc(cc(n4)N
    )C; Cc1cccc(c1)[C@@H]2C[C@H]2NCCO[C@H]3C
    NC[C@H]3Cc4cc(cc(n4)N)C; O(CCNC2CC2c1ccc
    c(c1)C)C3C(CNC3)Cc4nc(N)cc(c4)C; Cc1cccc
    (c1)[C@@H]2C[C@H]2NCCO[C@H]3CNC[C@H]3Cc4
    cc(C)cc(N)n4; Cc1cccc(c1)[CH]2C[CH]2NCCO
    [CH]3CNC[CH]3Cc4cc(C)cc(N)n4    		 4-methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-methylphenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
    41535
    X2D
    ZINC000095589939    		 4 C22 H29 Cl N4 O InChI=1S/C22H29ClN4O/c1-1
    4-7-18(27-22(24)8-14)10-1
    6-12-25-13-21(16)28-6-5-2
    6-20-11-19(20)15-3-2-4-17
    (23)9-15/h2-4,7-9,16,19-2
    1,25-26H,5-6,10-13H2,1H3,
    (H2,24,27)/t16-,19+,20-,2
    1+/m1/s1;
    SLFXGXAWJWFFCO-RCOXNQKVSA-N    		 Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCN[C@@
    H]3C[C@H]3c4cccc(c4)Cl; Cc1cc(N)nc(C[CH]
    2CNC[CH]2OCCN[CH]3C[CH]3c4cccc(Cl)c4)c1;
    Cc1cc(nc(c1)N)CC2CNCC2OCCNC3CC3c4cccc(c
    4)Cl; Clc1cccc(c1)C4CC4NCCOC2C(CNC2)Cc3n
    c(N)cc(c3)C; Cc1cc(N)nc(C[C@@H]2CNC[C@@H
    ]2OCCN[C@@H]3C[C@H]3c4cccc(Cl)c4)c1    		 6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    41536
    X2E
    CHEMBL2365462
    ZINC000095586845    		 4 C22 H31 F N4 O InChI=1S/C22H31FN4O/c1-15
    -8-20(27-22(24)9-15)12-18
    -13-25-14-21(18)28-7-6-26
    -16(2)10-17-4-3-5-19(23)1
    1-17/h3-5,8-9,11,16,18,21
    ,25-26H,6-7,10,12-14H2,1-
    2H3,(H2,24,27)/t16-,18-,2
    1+/m1/s1;
    AUSIEXNWJKDTQY-BLIXFSHQSA-N    		 C[C@H](Cc1cccc(F)c1)NCCO[C@H]2CNC[C@H]2C
    c3cc(C)cc(N)n3; Cc1cc(nc(c1)N)CC2CNCC2OC
    CNC(C)Cc3cccc(c3)F; C[CH](Cc1cccc(F)c1)N
    CCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3; Fc1cccc
    (c1)CC(NCCOC2C(CNC2)Cc3nc(N)cc(c3)C)C; C
    c1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCN[C@H]
    (C)Cc3cccc(c3)F    		 6-{[(3R,4R)-4-(2-{[(2R)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    41537
    X2F    		 9 C5 H9 F O4 InChI=1S/C5H9FO4/c6-3-4(8
    )2(7)1-10-5(3)9/h2-5,7-9H
    ,1H2/t2-,3-,4+,5+/m1/s1;
    YVMHSZGJGHRGOD-MBMOQRBOSA-N    		 O[CH]1CO[CH](O)[CH](F)[CH]1O; C1[C@H]([C
    @@H]([C@H]([C@H](O1)O)F)O)O; C1C(C(C(C(O
    1)O)F)O)O; O[C@@H]1CO[C@H](O)[C@H](F)[C@
    H]1O; FC1C(O)C(O)COC1O    		 2-deoxy-2-fluoro-alpha-D-xylopyranose;
    2-DEOXY-2-FLUORO XYLOPYRANOSE;
    2-deoxy-2-fluoro-alpha-D-xylose;
    2-deoxy-2-fluoro-D-xylose;
    2-deoxy-2-fluoro-xylose
    41538
    X2G
    CHEMBL4781540    		 1 C21 H15 F2 N3 O7 S InChI=1S/C21H15F2N3O7S/c2
    2-15-10-14(2-1-6-24)11-17
    (12-15)32-18-4-3-16(33-34
    (23,29)30)13-19(18)31-9-8
    -26-7-5-20(27)25-21(26)28
    /h1-5,7,10-13H,8-9H2,(H,2
    5,27,28)/b2-1+;
    HGGIZBJCOFSILC-OWOJBTEDSA-N    		 Fc1cc(Oc2ccc(O[S](F)(=O)=O)cc2OCCN3C=CC(
    =O)NC3=O)cc(C=CC#N)c1; [C@H](=CC#N)c1cc(
    cc(c1)Oc2ccc(cc2OCCN3C(NC(=O)C=C3)=O)OS(
    =O)(=O)F)F; c1cc(c(cc1OS(=O)(=O)F)OCCN2C
    =CC(=O)NC2=O)Oc3cc(cc(c3)F)/C=C/C#N; c1c
    c(c(cc1OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O)Oc
    3cc(cc(c3)F)C=CC#N; Fc1cc(Oc2ccc(O[S](F)
    (=O)=O)cc2OCCN3C=CC(=O)NC3=O)cc(\C=C\C#N
    )c1    		 4-{3-[(E)-2-cyanoethenyl]-5-fluorophenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
    41539
    X2H    		 1 C22 H32 N6 InChI=1S/C22H32N6/c1-17(2
    )19-16-26-28-21(25-15-18-
    10-6-5-7-11-18)14-20(27-2
    2(19)28)24-13-9-4-3-8-12-
    23/h5-7,10-11,14,16-17,25
    H,3-4,8-9,12-13,15,23H2,1
    -2H3,(H,24,27);
    DNYBIOICMDTDAP-UHFFFAOYSA-N    		 CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12
    ; CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NCCCCCCN    		 ~{N}5-(6-azanylhexyl)-~{N}7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
    41540
    X2I    		 9 C33 H40 N4 O6 InChI=1S/C33H40N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h8,14,26,34-35H,2,7,9-
    13,15H2,1,3-6H3,(H,36,43)
    (H,37,42)(H,38,39)(H,40,4
    1)/b27-14-/t26-/m1/s1;
    VPVJAAZCMDJQMG-WLUDIELQSA-N    		 O=C(O)CCc1c(C)c(/C=C2\NC(=O)C(C)=C2CC)[N
    H]c1Cc1[NH]c(CC2NC(=O)C(C=C)=C2C)c(C)c1C
    CC(=O)O; CCC1=C(C)C(=O)N\C1=C/c2[nH]c(Cc
    3[nH]c(C[C@H]4NC(=O)C(=C4C)C=C)c(C)c3CCC
    (O)=O)c(CCC(O)=O)c2C; CCC1=C(C(=O)NC1=Cc
    2c(c(c([nH]2)Cc3c(c(c([nH]3)CC4C(=C(C(=O
    )N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C; CCC\1
    =C(C(=O)N/C1=C\c2c(c(c([nH]2)Cc3c(c(c([n
    H]3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C)CCC(=O)
    O)CCC(=O)O)C)C; CCC1=C(C)C(=O)NC1=Cc2[nH
    ]c(Cc3[nH]c(C[CH]4NC(=O)C(=C4C)C=C)c(C)c
    3CCC(O)=O)c(CCC(O)=O)c2C    		 (15,16)-DIHYDROBILIVERDIN (SINGLY LINKED);
    3-(2-{[3-(2-carboxyethyl)-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid
    41541
    X2J
    CHEMBL4777651    		 1 C21 H15 Cl F N3 O7 S InChI=1S/C21H15ClFN3O7S/c
    22-15-10-14(2-1-6-24)11-1
    7(12-15)32-18-4-3-16(33-3
    4(23,29)30)13-19(18)31-9-
    8-26-7-5-20(27)25-21(26)2
    8/h1-5,7,10-13H,8-9H2,(H,
    25,27,28)/b2-1+;
    RUPMZEQONCTYBJ-OWOJBTEDSA-N    		 c1cc(c(cc1OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O
    )Oc3cc(cc(c3)Cl)C=CC#N; c1cc(c(cc1OS(=O)
    (=O)F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl)
    /C=C/C#N; F[S](=O)(=O)Oc1ccc(Oc2cc(Cl)cc
    (\C=C\C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1; [C
    @H](C#N)=Cc1cc(cc(c1)Oc2ccc(cc2OCCN3C(NC
    (=O)C=C3)=O)OS(=O)(=O)F)Cl; F[S](=O)(=O)
    Oc1ccc(Oc2cc(Cl)cc(C=CC#N)c2)c(OCCN3C=CC
    (=O)NC3=O)c1    		 4-{3-chloro-5-[(E)-2-cyanoethenyl]phenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
    41542
    X2K
    CHEMBL597181
    ZINC000045364366    		 1 C15 H15 N3 O InChI=1S/C15H15N3O/c1-8-5
    -9(2)17-14(8)7-12-11-6-10
    (16)3-4-13(11)18-15(12)19
    /h3-7,17H,16H2,1-2H3,(H,1
    8,19)/b12-7-;
    XYONNOXYJMPBMA-GHXNOFRVSA-N    		 O=C2C(\c1cc(ccc1N2)N)=C/c3c(cc(n3)C)C; C
    c1[nH]c(C=C2C(=O)Nc3ccc(N)cc23)c(C)c1; C
    c1[nH]c(\C=C\2C(=O)Nc3ccc(N)cc\23)c(C)c1
    ; Cc1cc([nH]c1C=C2c3cc(ccc3NC2=O)N)C; Cc
    1cc([nH]c1\C=C/2\c3cc(ccc3NC2=O)N)C    		 (3Z)-5-amino-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one
    41543
    X2L
    CHEMBL591696
    ZINC000045338024    		 1 C16 H14 N2 O2 InChI=1S/C16H14N2O2/c1-20
    -12-5-2-10(3-6-12)8-14-13
    -9-11(17)4-7-15(13)18-16(
    14)19/h2-9H,17H2,1H3,(H,1
    8,19)/b14-8-;
    DYCBCUFDDRQCID-ZSOIEALJSA-N    		 COc1ccc(cc1)\C=C/2\c3cc(ccc3NC2=O)N; O=C
    2C(\c1cc(ccc1N2)N)=C/c3ccc(OC)cc3; COc1c
    cc(cc1)C=C2C(=O)Nc3ccc(N)cc23; COc1ccc(c
    c1)C=C2c3cc(ccc3NC2=O)N; COc1ccc(cc1)\C=
    C\2C(=O)Nc3ccc(N)cc\23    		 (3Z)-5-AMINO-3-[(4-METHOXYPHENYL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE
    41544
    X2M
    CHEMBL276711
    DB06436
    ZINC000012410091    		 2 C15 H14 N2 O InChI=1S/C15H14N2O/c1-9-7
    -10(2)16-14(9)8-12-11-5-3
    -4-6-13(11)17-15(12)18/h3
    -8,16H,1-2H3,(H,17,18)/b1
    2-8-;
    WUWDLXZGHZSWQZ-WQLSENKSSA-N    		 Cc1cc([nH]c1C=C2c3ccccc3NC2=O)C; Cc1cc([
    nH]c1\C=C/2\c3ccccc3NC2=O)C; Cc1[nH]c(\C
    =C2/C(=O)Nc3ccccc23)c(C)c1; Cc1[nH]c(C=C
    2C(=O)Nc3ccccc23)c(C)c1; O=C2C(\c1ccccc1
    N2)=C/c3c(cc(n3)C)C    		 (3Z)-3-[(3,5-DIMETHYL-1H-PYRROL-2-YL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE
    41545
    X2N
    CHEMBL1397
    DB01263
    ZINC000003938482    		 11 C37 H42 F2 N8 O4 InChI=1S/C37H42F2N8O4/c1-
    3-35(26(2)48)47-36(49)46(
    25-42-47)31-7-5-29(6-8-31
    )43-14-16-44(17-15-43)30-
    9-11-32(12-10-30)50-20-27
    -19-37(51-21-27,22-45-24-
    40-23-41-45)33-13-4-28(38
    )18-34(33)39/h4-13,18,23-
    27,35,48H,3,14-17,19-22H2
    ,1-2H3/t26-,27+,35-,37-/m
    0/s1;
    RAGOYPUPXAKGKH-XAKZXMRKSA-N    		 CC[C@@H]([C@H](C)O)N1N=CN(C1=O)c2ccc(cc2
    )N3CCN(CC3)c4ccc(OC[C@@H]5CO[C@@](C5)(Cn
    6cncn6)c7ccc(F)cc7F)cc4; O=C1N(N=CN1c2cc
    c(cc2)N7CCN(c6ccc(OCC3CC(OC3)(c4ccc(F)cc
    4F)Cn5ncnc5)cc6)CC7)C(CC)C(O)C; CCC(C(C)
    O)N1C(=O)N(C=N1)c2ccc(cc2)N3CCN(CC3)c4cc
    c(cc4)OCC5CC(OC5)(Cn6cncn6)c7ccc(cc7F)F;
    CC[C@@H]([C@H](C)O)N1C(=O)N(C=N1)c2ccc(
    cc2)N3CCN(CC3)c4ccc(cc4)OC[C@H]5C[C@](OC
    5)(Cn6cncn6)c7ccc(cc7F)F; CC[CH]([CH](C)
    O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(
    OC[CH]5CO[C](C5)(Cn6cncn6)c7ccc(F)cc7F)c
    c4    		 POSACONAZOLE
    41546
    X2O
    ZINC000064744240    		 3 C20 H25 N O2 S InChI=1S/C20H25NO2S/c1-3-
    15(2)20(16-10-6-4-7-11-16
    ,17-12-8-5-9-13-17)24-14-
    18(21)19(22)23/h4-13,15,1
    8H,3,14,21H2,1-2H3,(H,22,
    23)/t15-,18+/m1/s1;
    AEXWHNCQYTYTMP-QAPCUYQASA-N    		 CC[C@@H](C)C(c1ccccc1)(c2ccccc2)SC[C@@H]
    (C(=O)O)N; CC[CH](C)C(SC[CH](N)C(O)=O)(c
    1ccccc1)c2ccccc2; CCC(C)C(c1ccccc1)(c2cc
    ccc2)SCC(C(=O)O)N; CC[C@@H](C)C(SC[C@H](
    N)C(O)=O)(c1ccccc1)c2ccccc2; O=C(O)C(N)C
    SC(c1ccccc1)(c2ccccc2)C(C)CC    		 (2R)-2-AMINO-3-[(2R)-2-METHYL-1,1-DIPHENYL-BUTYL]SULFANYL-PROPANOIC ACID;
    S-[(2R)-2-METHYL-1,1-DIPHENYLBUTYL]-L-CYSTEINE
    41547
    X2P
    CHEMBL3623814
    ZINC000222573185    		 1 C25 H25 Cl F N3 O5 InChI=1S/C25H25ClFN3O5/c1
    -12(31)10-29-23(34)20-15-
    5-7-28(11-13-2-3-18(27)17
    (26)8-13)22(33)19(15)21(3
    2)24(35)30(20)25(29)6-4-1
    4-9-16(14)25/h2-3,8,12,14
    ,16,31-32H,4-7,9-11H2,1H3
    /t12-,14-,16+,25+/m0/s1;
    SUYSDXIXCVFTRC-UCVJIWRCSA-N    		 C[C@@H](CN1C(=O)C2=C3CCN(C(=O)C3=C(C(=O)
    N2[C@@]14CC[C@@H]5[C@H]4C5)O)Cc6ccc(c(c6
    )Cl)F)O; CC(CN1C(=O)C2=C3CCN(C(=O)C3=C(C
    (=O)N2C14CCC5C4C5)O)Cc6ccc(c(c6)Cl)F)O;
    C[CH](O)CN1C(=O)C2=C3CCN(Cc4ccc(F)c(Cl)c
    4)C(=O)C3=C(O)C(=O)N2[C]15CC[CH]6C[CH]56
    ; C[C@H](O)CN1C(=O)C2=C3CCN(Cc4ccc(F)c(C
    l)c4)C(=O)C3=C(O)C(=O)N2[C@@]15CC[C@H]6C
    [C@@H]56; N13C5(N(CC(C)O)C(C1=C4CCN(Cc2c
    cc(F)c(c2)Cl)C(C4=C(C3=O)O)=O)=O)CCC6CC5
    6    		 (1R,2R,5S)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-2'-[(2S)-2-hydroxypropyl]-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione
    41548
    X2Q    		 2 C53 H38 Ir N6 O S2 InChI=1S/C19H18N4O.2C17H1
    0NS.Ir/c24-19(7-5-15-8-11
    -20-12-9-15)23-14-16-4-6-
    18(22-13-16)17-3-1-2-10-2
    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;/h1-4,6,8
    -13H,5,7,14H2,(H,23,24);2
    *1-10H;/q;;;+1;
    LARUPIXEODYXGB-UHFFFAOYSA-N    		 O=C(CCc1ccncc1)NCc2ccc(nc2)c3ccccn3.s4c5
    ccccc5c([Ir+]c6c(sc7ccccc67)c8ccc9ccccc9
    n8)c4c%10ccc%11ccccc%11n%10; O=C(CCc1ccn
    cc1)NCc1ccc2c3ccccn3[Ir+]34(c5c6ccccc6sc
    5c5ccc6ccccc6n53)(c3c5ccccc5sc3c3ccc5ccc
    cc5n34)n2c1; c1ccc2c(c1)C=CC3=[N]2[Ir+]4
    5(c6c3sc7c6cccc7)(c8c9ccccc9sc8C1=CC=C2C
    =CC=CC2=[N]41)[N]1=C(C=CC=C1)C1=[N]5C=C(
    C=C1)CNC(=O)CCc1ccncc1    		 {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)-1-benzothiophen-3-yl-kappaC~3~]iridium(1+)
    41549
    X2R    		 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-HOTUBEGUSA-N    		 CC(C)C(NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N)S(
    =O)(=O)O; CC(C)[C@H](NC(=O)[C@H](CS)NC(=
    O)CCC[C@H](N)C(O)=O)[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](CS
    )NC(=O)CCC[C@@H](C(=O)O)N)S(=O)(=O)O    		 (2~{S})-2-azanyl-6-[[(2~{R})-1-[[(1~{R})-2-methyl-1-sulfo-propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid
    41550
    X2S
    CHEMBL4749553    		 1 C19 H13 Cl F N3 O7 S InChI=1S/C19H13ClFN3O7S/c
    20-13-7-12(11-22)8-15(9-1
    3)30-16-2-1-14(31-32(21,2
    7)28)10-17(16)29-6-5-24-4
    -3-18(25)23-19(24)26/h1-4
    ,7-10H,5-6H2,(H,23,25,26);
    RUICQBSNQUGNNJ-UHFFFAOYSA-N    		 N#Cc3cc(Oc1c(cc(cc1)OS(=O)(=O)F)OCCN2C=C
    C(=O)NC2=O)cc(c3)Cl; c1cc(c(cc1OS(=O)(=O
    )F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl)C#N
    ; F[S](=O)(=O)Oc1ccc(Oc2cc(Cl)cc(c2)C#N)
    c(OCCN3C=CC(=O)NC3=O)c1    		 4-(3-chloro-5-cyanophenoxy)-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
    41551
    X2U    		 1 C30 H37 N5 O9 S InChI=1S/C30H37N5O9S/c31-
    45(41,42)21-10-8-20(9-11-
    21)27(37)33-15-5-19-44-17
    -2-1-16-43-18-4-14-32-23-
    7-3-6-22-26(23)30(40)35(2
    9(22)39)24-12-13-25(36)34
    -28(24)38/h3,6-11,24,32H,
    1-2,4-5,12-19H2,(H,33,37)
    (H2,31,41,42)(H,34,36,38)
    /t24-/m1/s1;
    RBECNOZCCFLMDH-XMMPIXPASA-N    		 c1cc2c(c(c1)NCCCOCCCCOCCCNC(=O)c3ccc(cc3
    )S(=O)(=O)N)C(=O)N(C2=O)C4CCC(=O)NC4=O;
    c1cc2c(c(c1)NCCCOCCCCOCCCNC(=O)c3ccc(cc3
    )S(=O)(=O)N)C(=O)N(C2=O)[C@@H]4CCC(=O)NC
    4=O; NS(=O)(=O)c1ccc(cc1)C(=O)NCCCOCCCCO
    CCCNc1cccc2C(=O)N(C(=O)c21)C1CCC(=O)NC1=
    O; N[S](=O)(=O)c1ccc(cc1)C(=O)NCCCOCCCCO
    CCCNc2cccc3C(=O)N([C@@H]4CCC(=O)NC4=O)C(
    =O)c23; N[S](=O)(=O)c1ccc(cc1)C(=O)NCCCO
    CCCCOCCCNc2cccc3C(=O)N([CH]4CCC(=O)NC4=O
    )C(=O)c23    		 N-(3-{4-[3-({2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}amino)propoxy]butoxy}propyl)-4-sulfamoylbenzamide
    41552
    X2V
    CHEMBL4797524    		 1 C23 H16 F N3 O7 S InChI=1S/C23H16FN3O7S/c24
    -35(30,31)34-17-5-7-20(21
    (13-17)32-11-10-27-9-8-22
    (28)26-23(27)29)33-19-3-1
    -2-16-12-15(14-25)4-6-18(
    16)19/h1-9,12-13H,10-11H2
    ,(H,26,28,29);
    XVIQCYUMLUTRMI-UHFFFAOYSA-N    		 F[S](=O)(=O)Oc1ccc(Oc2cccc3cc(ccc23)C#N)
    c(OCCN4C=CC(=O)NC4=O)c1; c1cc2cc(ccc2c(c
    1)Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)OS(=O)(=O
    )F)C#N; c4(C#N)ccc1c(cccc1Oc2ccc(cc2OCCN
    3C=CC(=O)NC3=O)OS(F)(=O)=O)c4    		 4-[(6-cyanonaphthalen-1-yl)oxy]-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
    41553
    X2W    		 3 C7 H12 N O8 P InChI=1S/C7H12NO8P/c1-4(9
    )8-5(7(11)12)2-3-6(10)16-
    17(13,14)15/h5H,2-3H2,1H3
    ,(H,8,9)(H,11,12)(H2,13,1
    4,15)/t5-/m0/s1;
    FCVIHFVSXHOPSW-YFKPBYRVSA-N    		 CC(=O)NC(CCC(=O)OP(=O)(O)O)C(=O)O; CC(=O
    )N[C@@H](CCC(=O)O[P](O)(O)=O)C(O)=O; O=C
    (OP(=O)(O)O)CCC(C(=O)O)NC(=O)C; CC(=O)N[
    CH](CCC(=O)O[P](O)(O)=O)C(O)=O; CC(=O)N[
    C@@H](CCC(=O)OP(=O)(O)O)C(=O)O    		 N-ACETYL-L-GLUTAMYL 5-PHOSPHATE;
    N-ACETYL-5-OXO-5-(PHOSPHONOOXY)-L-NORVALINE
    41554
    X2X
    ZINC000000895425    		 4 C5 H8 O4 InChI=1S/C5H8O4/c1-3(6)5(
    2,9)4(7)8/h9H,1-2H3,(H,7,
    8)/t5-/m0/s1;
    NMDWGEGFJUBKLB-YFKPBYRVSA-N    		 CC(=O)[C](C)(O)C(O)=O; O=C(O)C(O)(C(=O)C
    )C; CC(=O)C(C)(C(=O)O)O; CC(=O)[C@@](C)(
    C(=O)O)O; CC(=O)[C@](C)(O)C(O)=O    		 (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid
    41555
    X2Y    		 1 C6 H12 O11 S2 InChI=1S/C6H12O11S2/c1-2-
    4(16-18(9,10)11)3(7)5(6(8
    )15-2)17-19(12,13)14/h2-8
    H,1H3,(H,9,10,11)(H,12,13
    ,14)/t2-,3+,4+,5-,6+/m0/s
    1;
    DEUKUMHVPJKBEV-SXUWKVJYSA-N    		 C[CH]1O[CH](O)[CH](O[S](O)(=O)=O)[CH](O)
    [CH]1O[S](O)(=O)=O; C[C@@H]1O[C@@H](O)[C
    @@H](O[S](O)(=O)=O)[C@H](O)[C@@H]1O[S](O
    )(=O)=O; CC1C(C(C(C(O1)O)OS(=O)(=O)O)O)O
    S(=O)(=O)O; C1(C(C(C(C(O1)O)OS(O)(=O)=O)
    O)OS(O)(=O)=O)C; C[C@H]1[C@H]([C@H]([C@@
    H]([C@@H](O1)O)OS(=O)(=O)O)O)OS(=O)(=O)O    		 2,4-di-O-sulfo-alpha-L-fucopyranose;
    6-deoxy-2,4-di-O-sulfo-alpha-L-galactopyranose
    41556
    X2Z    		 1 C21 H28 N6 InChI=1S/C21H28N6/c1-15(2
    )18-14-24-27-20(23-12-16-
    7-4-3-5-8-16)11-19(26-21(
    18)27)25-17-9-6-10-22-13-
    17/h3-5,7-8,11,14-15,17,2
    2-23H,6,9-10,12-13H2,1-2H
    3,(H,25,26)/t17-/m0/s1;
    HVPAERPIODSNPK-KRWDZBQOSA-N    		 CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NC4CCCNC4;
    CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CCCNC4
    )nc12; CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]
    4CCCNC4)nc12; CC(C)c1cnn2c1nc(cc2NCc3ccc
    cc3)N[C@H]4CCCNC4    		 ~{N}7-(phenylmethyl)-~{N}5-[(3~{S})-piperidin-3-yl]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
    41557
    X30    		 1 C32 H40 N8 O3 InChI=1S/C32H40N8O3/c1-5-
    40-26-9-7-6-8-24(26)31(42
    )37(3)27-21-33-32(35-29(2
    7)40)34-25-11-10-22(20-28
    (25)43-4)30(41)39-14-12-2
    3(13-15-39)38-18-16-36(2)
    17-19-38/h6-11,20-21,23H,
    5,12-19H2,1-4H3,(H,33,34,
    35);
    GKFWANXSNUUAGB-UHFFFAOYSA-N    		 CCN1c2ccccc2C(=O)N(C)c3cnc(Nc4ccc(cc4OC)
    C(=O)N5CCC(CC5)N6CCN(C)CC6)nc13; N1(CCN(
    CC1)C6CCN(C(=O)c2ccc(c(c2)OC)Nc3nc4c(cn3
    )N(C(c5c(N4CC)cccc5)=O)C)CC6)C; CCN1c2cc
    ccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)
    N5CCC(CC5)N6CCN(CC6)C)C    		 11-ethyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
    41558
    X32
    CHEMBL3559407
    ZINC000013651482    		 1 C24 H32 N3 O7 P InChI=1S/C24H32N3O7P/c1-1
    7(2)13-20(22(28)26-21(23(
    29)30)14-18-9-5-3-6-10-18
    )27-35(32,33)16-25-24(31)
    34-15-19-11-7-4-8-12-19/h
    3-12,17,20-21H,13-16H2,1-
    2H3,(H,25,31)(H,26,28)(H,
    29,30)(H2,27,32,33)/t20-,
    21-/m0/s1;
    LSBJYKCMZGPGPG-SFTDATJTSA-N    		 CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)
    C(=O)N[CH](Cc2ccccc2)C(O)=O; CC(C)CC(C(=
    O)NC(Cc1ccccc1)C(=O)O)NP(=O)(CNC(=O)OCc2
    ccccc2)O; CC(C)C[C@H](N[P](O)(=O)CNC(=O)
    OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(O)=O
    ; O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1cc
    ccc1)CC(C)C)Cc2ccccc2; CC(C)C[C@@H](C(=O
    )N[C@@H](Cc1ccccc1)C(=O)O)NP(=O)(CNC(=O)
    OCc2ccccc2)O    		 N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-phenylalanine
    41559
    X33    		 1 C5 H8 B10 N O2 S InChI=1S/C5H8B10NO2S/c16-
    19(17,18)3-1-2-5-4-6(5)8(
    4)9(4)7(4,5)11(5)10(5,6)1
    2(6,8)14(8,9)13(7,9,11)15
    (10,11,12)14/h1-3H2,(H2,1
    6,17,18)/q+3;
    NPJTVSGVTXTRBQ-UHFFFAOYSA-N    		 B1234B567B189B212B33%10B454B656B787B911[
    C+]232B4%105[C+2]7612CCCS(=O)(=O)N; N[S]
    (=O)(=O)CCC[C++]1234[B]567[B]89%10[B]%11
    %12%13[B]58%14[B]%11%15%16[B]%12%17%18[B
    ]9%13%19[B]16%10[B]2%17%19[C+]3%15%18[B]
    47%14%16    		 Carborane inhibitor
    41560
    X34    		 0 C6 H12 O8 S InChI=1S/C6H12O8S/c1-2-5(
    14-15(10,11)12)3(7)4(8)6(
    9)13-2/h2-9H,1H3,(H,10,11
    ,12)/t2-,3-,4-,5+,6+/m0/s
    1;
    MSBDOJFBVRPFGF-FQJSGBEDSA-N    		 C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H
    ]1O[S](O)(=O)=O; C[C@H]1[C@H]([C@H]([C@@
    H]([C@@H](O1)O)O)O)OS(=O)(=O)O; C[CH]1O[
    CH](O)[CH](O)[CH](O)[CH]1O[S](O)(=O)=O;
    CC1C(C(C(C(O1)O)O)O)OS(=O)(=O)O; C1(C(OS
    (O)(=O)=O)C(O)C(O)C(O)O1)C    		 4-O-sulfo-alpha-L-fucopyranose;
    6-deoxy-4-O-sulfo-alpha-L-galactopyranose
    41561
    X35
    CHEMBL2377860
    ZINC000095920619    		 1 C12 H12 N4 O S InChI=1S/C12H12N4OS/c1-2-
    5-15-12-16-11(13)10(18-12
    )9(17)8-4-3-6-14-7-8/h2-4
    ,6-7H,1,5,13H2,(H,15,16);
    QNNXJIYSLIKTDV-UHFFFAOYSA-N    		 O=C(c1sc(nc1N)NC\C=C)c2cccnc2; C=CCNc1nc
    (c(s1)C(=O)c2cccnc2)N; Nc1nc(NCC=C)sc1C(
    =O)c2cccnc2    		 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
    41562
    X36
    CHEMBL561114
    ZINC000000529873    		 1 C16 H13 N3 O S InChI=1S/C16H13N3OS/c17-1
    5-14(13(20)11-7-3-1-4-8-1
    1)21-16(19-15)18-12-9-5-2
    -6-10-12/h1-10H,17H2,(H,1
    8,19);
    YOZXSIIEHFGLLO-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)c2c(nc(s2)Nc3ccccc3)N; O=
    C(c1sc(nc1N)Nc2ccccc2)c3ccccc3; Nc1nc(Nc
    2ccccc2)sc1C(=O)c3ccccc3    		 [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](phenyl)methanone
    41563
    X37    		 1 C22 H30 N5 InChI=1S/C22H29N5/c1-21(2
    ,3)17-6-4-16(5-7-17)14-22
    (23)9-12-27(13-10-22)20-1
    8-8-11-24-19(18)25-15-26-
    20/h4-8,11,15H,9-10,12-14
    ,23H2,1-3H3,(H,24,25,26)/
    p+1;
    SNNUMARRAFQOGY-UHFFFAOYSA-O    		 CC(C)(C)c1ccc(CC2([NH3+])CCN(CC2)c3ncnc4
    [nH]ccc34)cc1; CC(C)(C)c1ccc(cc1)CC2(CCN
    (CC2)c3c4cc[nH]c4ncn3)[NH3+]    		 4-(4-tert-butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
    41564
    X38    		 1 C26 H31 N5 O10 S InChI=1S/C26H31N5O10S/c27
    -23(34)20(8-9-21(32)33)31
    -25(36)18-2-1-3-19(22(18)
    26(31)37)29-10-12-40-14-1
    5-41-13-11-30-24(35)16-4-
    6-17(7-5-16)42(28,38)39/h
    1-7,20,29H,8-15H2,(H2,27,
    34)(H,30,35)(H,32,33)(H2,
    28,38,39)/t20-/m0/s1;
    WPQDVFZMJJMLNI-FQEVSTJZSA-N    		 c1cc2c(c(c1)NCCOCCOCCNC(=O)c3ccc(cc3)S(=
    O)(=O)N)C(=O)N(C2=O)[C@@H](CCC(=O)O)C(=O
    )N; NC(=O)[CH](CCC(O)=O)N1C(=O)c2cccc(NC
    COCCOCCNC(=O)c3ccc(cc3)[S](N)(=O)=O)c2C1
    =O; c1cc2c(c(c1)NCCOCCOCCNC(=O)c3ccc(cc3
    )S(=O)(=O)N)C(=O)N(C2=O)C(CCC(=O)O)C(=O)
    N; NC(=O)[C@H](CCC(O)=O)N1C(=O)c2cccc(NC
    COCCOCCNC(=O)c3ccc(cc3)[S](N)(=O)=O)c2C1
    =O; NS(=O)(=O)c1ccc(cc1)C(=O)NCCOCCOCCNc
    1cccc2C(=O)N(C(=O)c21)C(CCC(=O)O)C(N)=O    		 (4S)-5-amino-4-{1,3-dioxo-4-[(2-{2-[2-(4-sulfamoylbenzamido)ethoxy]ethoxy}ethyl)amino]-1,3-dihydro-2H-isoindol-2-yl}-5-oxopentanoic acid
    41565
    X39
    CHEMBL598194
    ZINC000038224982    		 1 C19 H21 Cl N6 O InChI=1S/C19H21ClN6O/c20-
    14-3-1-13(2-4-14)11-23-18
    (27)19(21)6-9-26(10-7-19)
    17-15-5-8-22-16(15)24-12-
    25-17/h1-5,8,12H,6-7,9-11
    ,21H2,(H,23,27)(H,22,24,2
    5);
    XQPFDQVEBGYLHB-UHFFFAOYSA-N    		 c1cc(ccc1CNC(=O)C2(CCN(CC2)c3c4cc[nH]c4n
    cn3)N)Cl; Clc1ccc(cc1)CNC(=O)C4(N)CCN(c2
    ncnc3c2ccn3)CC4; NC1(CCN(CC1)c2ncnc3[nH]
    ccc23)C(=O)NCc4ccc(Cl)cc4    		 4-AMINO-N-(4-CHLOROBENZYL)-1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIPERIDINE-4-CARBOXAMIDE
    41566
    X3A
    CHEMBL2377844
    ZINC000000027281    		 1 C15 H12 N4 O S InChI=1S/C15H12N4OS/c16-1
    4-13(12(20)10-5-4-8-17-9-
    10)21-15(19-14)18-11-6-2-
    1-3-7-11/h1-9H,16H2,(H,18
    ,19);
    LERGLIZTDGVNRO-UHFFFAOYSA-N    		 c1ccc(cc1)Nc2nc(c(s2)C(=O)c3cccnc3)N; Nc
    1nc(Nc2ccccc2)sc1C(=O)c3cccnc3; O=C(c1sc
    (nc1N)Nc2ccccc2)c3cccnc3    		 [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
    41567
    X3B    		 1 C5 H8 O4 InChI=1S/C5H8O4/c1-4-8-3-
    2-5(6,7)9-4/h6-7H,1-3H2;
    IMDAPZFNKPSNIF-UHFFFAOYSA-N    		 C=C1OCCC(O1)(O)O; OC1(O)CCOC(=C)O1 2-methylidene-1,3-dioxane-4,4-diol
    41568
    X3D    		 42 C30 H60 N O8 P InChI=1S/C30H60NO8P/c1-3-
    5-7-9-11-13-14-15-17-19-2
    1-23-30(33)39-28(27-38-40
    (34,35)37-25-24-31)26-36-
    29(32)22-20-18-16-12-10-8
    -6-4-2/h28H,3-27,31H2,1-2
    H3,(H,34,35)/t28-/m0/s1;
    BMOFTHAXXFOIRF-NDEPHWFRSA-N    		 CCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCC
    C)CO[P](O)(=O)OCCN; NCCOP(O)(=O)OCC(COC(
    =O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCC; CCCCC
    CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O
    )(O)OCCN; CCCCCCCCCCCCCC(=O)O[C@@H](COC(
    =O)CCCCCCCCCC)COP(=O)(O)OCCN; CCCCCCCCCC
    CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC)CO[P](
    O)(=O)OCCN    		 (14S,17R)-20-amino-17-hydroxy-11,17-dioxo-12,16,18-trioxa-17lambda~5~-phosphaicosan-14-yl tetradecanoate
    41569
    X3E    		 2 C6 H12 O4 InChI=1S/C6H12O4/c1-4-3-6
    (7,8)10-5(2)9-4/h4-5,7-8H
    ,3H2,1-2H3/t4-,5+/m1/s1;
    LLPWZEAIWVWWNV-UHNVWZDZSA-N    		 CC1CC(OC(O1)C)(O)O; C[CH]1CC(O)(O)O[CH](
    C)O1; C[C@@H]1CC(O)(O)O[C@@H](C)O1; C[C@
    @H]1CC(O[C@H](O1)C)(O)O    		 (2~{S},6~{R})-2,6-dimethyl-1,3-dioxane-4,4-diol
    41570
    X3G
    ZINC000115870838    		 2 C23 H28 F N5 O4 S InChI=1S/C23H28FN5O4S/c1-
    14-7-18(8-15(2)21(14)33-3
    4(4,31)32)26-23-25-9-20(2
    4)22(27-23)29-10-16(3)17(
    12-29)11-28-6-5-19(30)13-
    28/h7-10,12,19,30H,5-6,11
    ,13H2,1-4H3,(H,25,26,27)/
    t19-/m1/s1;
    JEDIVKVRGQEZRX-LJQANCHMSA-N    		 Cc1cc(cc(c1OS(=O)(=O)C)C)Nc2ncc(c(n2)n3c
    c(c(c3)CN4CCC(C4)O)C)F; Cc1cn(cc1CN2CC[C
    H](O)C2)c3nc(Nc4cc(C)c(O[S](C)(=O)=O)c(C
    )c4)ncc3F; Cc1cn(cc1CN2CC[C@@H](O)C2)c3n
    c(Nc4cc(C)c(O[S](C)(=O)=O)c(C)c4)ncc3F;
    O=S(=O)(Oc1c(cc(cc1C)Nc2ncc(F)c(n2)n3cc(
    c(c3)C)CN4CCC(O)C4)C)C; Cc1cc(cc(c1OS(=O
    )(=O)C)C)Nc2ncc(c(n2)n3cc(c(c3)CN4CC[C@H
    ](C4)O)C)F    		 4-{[5-fluoro-4-(3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-4-methyl-1H-pyrrol-1-yl)pyrimidin-2-yl]amino}-2,6-dimethylphenyl methanesulfonate
    41571
    X3H
    ZINC000238773424    		 2 C19 H34 O4 InChI=1S/C19H34O4/c1-6-8-
    9-13(3)19(22-5)14(4)16(20
    )12-17-15(7-2)10-11-18(21
    )23-17/h6,8,13-17,19-20H,
    7,9-12H2,1-5H3/b8-6+/t13-
    ,14-,15+,16+,17+,19+/m0/s
    1;
    UKUHYDSKNMYCAN-FSEPSNHWSA-N    		 CCC1CCC(=O)OC1CC(C(C)C(C(C)CC=CC)OC)O; C
    C[C@@H]1CCC(=O)O[C@@H]1C[C@H]([C@H](C)[C
    @@H]([C@@H](C)C/C=C/C)OC)O; CC[C@@H]1CCC
    (=O)O[C@@H]1C[C@@H](O)[C@H](C)[C@H](OC)[
    C@@H](C)C/C=C/C; CC[CH]1CCC(=O)O[CH]1C[C
    H](O)[CH](C)[CH](OC)[CH](C)CC=CC    		 PIRONETIN
    41572
    X3I    		 2 C28 H43 F O2 InChI=1S/C28H43FO2/c1-5-1
    6-31-22-12-14-27(3)20(17-
    22)7-9-23-25-11-10-24(19(
    2)6-8-21(30)18-29)28(25,4
    )15-13-26(23)27/h1,19-20,
    22-26H,6-18H2,2-4H3/t19-,
    20-,22-,23+,24-,25+,26+,2
    7+,28-/m1/s1;
    JOTTVZAFRMDQGM-BTQQYVALSA-N    		 FCC(=O)CCC(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC
    12C)OCC#C; C[CH](CCC(=O)CF)[CH]1CC[CH]2[
    CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)
    OCC#C; CC(CCC(=O)CF)C1CCC2C1(CCC3C2CCC4C
    3(CCC(C4)OCC#C)C)C; C[C@H](CCC(=O)CF)[C@
    H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@
    ]4(C)[C@H]3CC[C@]12C)OCC#C; C[C@H](CCC(=
    O)CF)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]
    2CC[C@H]4[C@@]3(CC[C@H](C4)OCC#C)C)C    		 (5R)-5-{(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-[(prop-2-yn-1-yl)oxy]hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-1-fluorohexan-2-one (non-preferred name)
    41573
    X3J
    ZINC000064744242    		 3 C8 H14 N2 O6 InChI=1S/C8H14N2O6/c9-1-2
    -10-5(11)3-8(16,7(14)15)4
    -6(12)13/h16H,1-4,9H2,(H,
    10,11)(H,12,13)(H,14,15)/
    t8-/m0/s1;
    KQWWDTIPDRWKGZ-QMMMGPOBSA-N    		 C(CNC(=O)C[C@](CC(=O)O)(C(=O)O)O)N; O=C(
    O)CC(O)(C(=O)O)CC(=O)NCCN; NCCNC(=O)C[C]
    (O)(CC(O)=O)C(O)=O; NCCNC(=O)C[C@](O)(CC
    (O)=O)C(O)=O; C(CNC(=O)CC(CC(=O)O)(C(=O)
    O)O)N    		 (2S)-2-{2-[(2-AMINOETHYL)AMINO]-2-OXOETHYL}-2-HYDROXYBUTANEDIOIC ACID;
    5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE
    41574
    X3K    		 2 C16 H13 N3 O InChI=1S/C16H13N3O/c1-2-1
    5(20)19-12-5-3-4-11(10-12
    )13-6-8-17-16-14(13)7-9-1
    8-16/h2-10H,1H2,(H,17,18)
    (H,19,20);
    JFALFLGHYNWCLU-UHFFFAOYSA-N    		 C=CC(=O)Nc1cccc(c1)c2ccnc3[nH]ccc23; C=C
    C(=O)Nc1cccc(c1)c2ccnc3c2cc[nH]3    		 N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide;
    N-(3-(1h-pyrrolo[2,3-B]pyridin-4-yl)phenyl)acrylamide
    41575
    X3L    		 1 C22 H27 N7 O InChI=1S/C22H27N7O/c1-12(
    2)29-15(5)21(30)28(6)18-8
    -7-16(11-19(18)29)24-22-2
    3-10-9-17(25-22)20-13(3)2
    6-27-14(20)4/h7-12,15H,1-
    6H3,(H,26,27)(H,23,24,25)
    /t15-/m1/s1;
    QXGVEYHHHIIWTF-OAHLLOKOSA-N    		 Cc1c(c(n[nH]1)C)c2ccnc(n2)Nc3ccc4c(c3)N(
    C(C(=O)N4C)C)C(C)C; Cc1c(c(n[nH]1)C)c2cc
    nc(n2)Nc3ccc4c(c3)N([C@@H](C(=O)N4C)C)C(
    C)C; CC(C)N1[CH](C)C(=O)N(C)c2ccc(Nc3ncc
    c(n3)c4c(C)[nH]nc4C)cc12; CC(C)N1[C@H](C
    )C(=O)N(C)c2ccc(Nc3nccc(n3)c4c(C)[nH]nc4
    C)cc12    		 (3~{R})-6-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one
    41576
    X3M
    CHEMBL3769578
    ZINC000653701716    		 2 C16 H22 O5 InChI=1S/C16H22O5/c1-15(2
    ,3)12-6-4-11(5-7-12)8-9-1
    6(21,14(19)20)10-13(17)18
    /h4-7,21H,8-10H2,1-3H3,(H
    ,17,18)(H,19,20)/t16-/m1/
    s1;
    QNFWRHKLBLSSPB-MRXNPFEDSA-N    		 C(c1ccc(cc1)C(C)(C)C)CC(C(O)=O)(CC(O)=O)
    O; CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O)
    =O)cc1; CC(C)(C)c1ccc(cc1)CCC(CC(=O)O)(C
    (=O)O)O; CC(C)(C)c1ccc(cc1)CC[C@@](CC(=O
    )O)(C(=O)O)O; CC(C)(C)c1ccc(CC[C](O)(CC(
    O)=O)C(O)=O)cc1    		 (2R)-2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid
    41577
    X3N
    CHEMBL4650215
    DB15275
    ZINC000669678973    		 5 C18 H19 F2 N5 O4 InChI=1S/C18H19F2N5O4/c1-
    9(16(21)26)22-10-2-3-11-1
    3(6-10)28-5-4-24-7-14(23-
    17(11)24)25-12(15(19)20)8
    -29-18(25)27/h2-3,6-7,9,1
    2,15,22H,4-5,8H2,1H3,(H2,
    21,26)/t9-,12-/m0/s1;
    SGEUNORSOZVTOL-CABZTGNLSA-N    		 C[C@@H](C(=O)N)Nc1ccc-2c(c1)OCCn3c2nc(c3
    )N4[C@@H](COC4=O)C(F)F; C[CH](Nc1ccc2c(O
    CCn3cc(nc23)N4[CH](COC4=O)C(F)F)c1)C(N)=
    O; C[C@H](Nc1ccc2c(OCCn3cc(nc23)N4[C@@H]
    (COC4=O)C(F)F)c1)C(N)=O; CC(C(=O)N)Nc1cc
    c-2c(c1)OCCn3c2nc(c3)N4C(COC4=O)C(F)F; F
    C(F)C1COC(=O)N1c1nc2c3ccc(NC(C)C(N)=O)cc
    3OCCn2c1    		 N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide
    41578
    X3O    		 28 C25 H21 F9 N3 O2 P S InChI=1S/C25H21F9N3O2PS/c
    1-22(2,21(38)35-11-12-41-
    18-6-4-3-5-17(18)25(32,33
    )34)40(39,19-9-7-15(13-36
    -19)23(26,27)28)20-10-8-1
    6(14-37-20)24(29,30)31/h3
    -10,13-14H,11-12H2,1-2H3,
    (H,35,38);
    YZQNSGLJZOYKHY-UHFFFAOYSA-N    		 CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)[P](=O)(
    c2ccc(cn2)C(F)(F)F)c3ccc(cn3)C(F)(F)F; O
    =P(c1ccc(cn1)C(F)(F)F)(c1ccc(cn1)C(F)(F)
    F)C(C)(C)C(=O)NCCSc1ccccc1C(F)(F)F; CC(C
    )(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c2ccc(
    cn2)C(F)(F)F)c3ccc(cn3)C(F)(F)F; CC(C)(C
    (=O)NCCSc1ccccc1C(F)(F)F)[P@@](=O)(c2ccc
    (cn2)C(F)(F)F)c3ccc(cn3)C(F)(F)F    		 2-{bis[5-(trifluoromethyl)pyridin-2-yl]phosphoryl}-2-methyl-N-(2-{[2-(trifluoromethyl)phenyl]sulfanyl}ethyl)propanamide
    41579
    X3P    		 2 C25 H51 N O8 P InChI=1S/C25H51NO8P/c1-6-
    8-10-12-14-16-18-25(28)34
    -23(21-31-24(27)17-15-13-
    11-9-7-2)22-33-35(29,30)3
    2-20-19-26(3,4)5/h23H,6-2
    2H2,1-5H3,(H,29,30)/t23-/
    m1/s1;
    JUTWCUAFOQXGFE-HSZRJFAPSA-N    		 CCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O
    )OCC[N](C)(C)C; CCCCCCCCC(=O)O[CH](COC(=
    O)CCCCCCC)CO[P](O)(=O)OCC[N](C)(C)C; CCC
    CCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(
    O)OCC[N](C)(C)C; CCCCCCCCC(=O)O[C@H](COC
    (=O)CCCCCCC)CO[P](O)(=O)OCC[N](C)(C)C    		 [(2~{R})-1-octanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] nonanoate
    41580
    X3R
    CHEMBL5182371    		 1 C20 H20 F3 N5 O4 InChI=1S/C20H20F3N5O4/c21
    -20(22,23)14-9-32-19(30)2
    8(14)15-8-27-5-6-31-13-7-
    11(3-4-12(13)18(27)26-15)
    25-16(17(24)29)10-1-2-10/
    h3-4,7-8,10,14,16,25H,1-2
    ,5-6,9H2,(H2,24,29)/t14-,
    16-/m0/s1;
    NZDUMFRYZCPIIG-HOCLYGCPSA-N    		 c1cc-2c(cc1N[C@@H](C3CC3)C(=O)N)OCCn4c2n
    c(c4)N5[C@@H](COC5=O)C(F)(F)F; FC(F)(F)C
    1COC(=O)N1c1nc2c3ccc(NC(C(N)=O)C4CC4)cc3
    OCCn2c1; NC(=O)[CH](Nc1ccc2c(OCCn3cc(nc2
    3)N4[CH](COC4=O)C(F)(F)F)c1)C5CC5; NC(=O
    )[C@@H](Nc1ccc2c(OCCn3cc(nc23)N4[C@@H](C
    OC4=O)C(F)(F)F)c1)C5CC5; c1cc-2c(cc1NC(C
    3CC3)C(=O)N)OCCn4c2nc(c4)N5C(COC5=O)C(F)
    (F)F    		 (2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide
    41581
    X3S
    CHEMBL4784092    		 1 C19 H17 Cl F N5 O3 S InChI=1S/C19H17ClFN5O3S/c
    1-10-15(5-16(30-10)18(27)
    23-12-8-29-9-12)26-7-11(6
    -22-26)24-19(28)25-17-13(
    20)3-2-4-14(17)21/h2-7,12
    H,8-9H2,1H3,(H,23,27)(H2,
    24,25,28);
    JRCVTCDIBTUNEL-UHFFFAOYSA-N    		 Cc1sc(cc1n2cc(NC(=O)Nc3c(F)cccc3Cl)cn2)C
    (=O)NC4COC4; Cc1c(cc(s1)C(=O)NC2COC2)n3c
    c(cn3)NC(=O)Nc4c(cccc4Cl)F; c1ccc(c(c1Cl
    )NC(Nc4cnn(c3cc(C(NC2COC2)=O)sc3C)c4)=O)
    F    		 4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-5-methyl-N-(oxetan-3-yl)thiophene-2-carboxamide
    41582
    X3T    		 1 C6 H8 O2 InChI=1S/C6H8O2/c7-6(8)4-
    2-1-3-5-6/h2-5,7-8H,1H2;
    PCGBVGIPMKGMRM-UHFFFAOYSA-N    		 C1C=CC(C=C1)(O)O; OC1(O)C=CCC=C1 cyclohexa-2,5-diene-1,1-diol
    41583
    X3U    		 1 C14 H14 Cl F5 N4 O2 S InChI=1S/C14H14ClF5N4O2S/
    c1-26-6-9-22-24-8(11(14(1
    8,19)20)21-12(24)27-9)5-2
    3-4-7(2-10(23)25)3-13(15,
    16)17/h7H,2-6H2,1H3/t7-/m
    1/s1;
    DCXFIOLWWRXEQH-SSDOTTSWSA-N    		 ClC(F)(F)CC1CC(=O)N(C1)Cc1c(nc2sc(COC)nn
    12)C(F)(F)F; COCc1nn2c(c(nc2s1)C(F)(F)F)
    CN3CC(CC3=O)CC(F)(F)Cl; COCc1sc2nc(c(CN3
    C[CH](CC3=O)CC(F)(F)Cl)n2n1)C(F)(F)F; CO
    Cc1nn2c(c(nc2s1)C(F)(F)F)CN3C[C@H](CC3=O
    )CC(F)(F)Cl; COCc1sc2nc(c(CN3C[C@H](CC3=
    O)CC(F)(F)Cl)n2n1)C(F)(F)F    		 (4R)-4-(2-chloro-2,2-difluoroethyl)-1-{[(4R)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}pyrrolidin-2-one
    41584
    X3V
    CHEMBL4753641    		 1 C18 H16 Cl N5 O3 S InChI=1S/C18H16ClN5O3S/c1
    9-14-3-1-2-4-15(14)23-18(
    26)22-11-6-20-24(7-11)13-
    5-16(28-10-13)17(25)21-12
    -8-27-9-12/h1-7,10,12H,8-
    9H2,(H,21,25)(H2,22,23,26
    );
    FPVKFPPNOMNINZ-UHFFFAOYSA-N    		 c2c(cc(C(NC1COC1)=O)s2)n4ncc(NC(Nc3c(ccc
    c3)Cl)=O)c4; Clc1ccccc1NC(=O)Nc2cnn(c2)c
    3csc(c3)C(=O)NC4COC4; c1ccc(c(c1)NC(=O)N
    c2cnn(c2)c3cc(sc3)C(=O)NC4COC4)Cl    		 4-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide
    41585
    X3W
    CHEMBL5199631    		 1 C22 H27 N5 O4 InChI=1S/C22H27N5O4/c1-13
    (2)17-12-31-22(29)27(17)1
    9-11-25-8-9-30-18-10-14(5
    -6-15(18)21(25)24-19)26-7
    -3-4-16(26)20(23)28/h5-6,
    10-11,13,16-17H,3-4,7-9,1
    2H2,1-2H3,(H2,23,28)/t16-
    ,17-/m0/s1;
    BMGFCEIOJGMOJB-IRXDYDNUSA-N    		 CC(C)[C@@H]1COC(=O)N1c2cn3c(n2)-c4ccc(cc
    4OCC3)N5CCC[C@H]5C(=O)N; CC(C)C1COC(=O)N
    1c2cn3c(n2)-c4ccc(cc4OCC3)N5CCCC5C(=O)N;
    CC(C)[C@@H]1COC(=O)N1c2cn3CCOc4cc(ccc4c
    3n2)N5CCC[C@H]5C(N)=O; CC(C)[CH]1COC(=O)
    N1c2cn3CCOc4cc(ccc4c3n2)N5CCC[CH]5C(N)=O
    ; CC(C)C1COC(=O)N1c1nc2c3ccc(cc3OCCn2c1)
    N1CCCC1C(N)=O    		 1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide
    41586
    X3X    		 1 C6 H15 O8 P InChI=1S/C6H15O8P/c7-1-5(
    9)3-13-15(11,12)14-4-6(10
    )2-8/h5-10H,1-4H2,(H,11,1
    2)/t5-,6-/m0/s1;
    LLCSXHMJULHSJN-WDSKDSINSA-N    		 O=P(OCC(O)CO)(OCC(O)CO)O; OC[CH](O)CO[P]
    (O)(=O)OC[CH](O)CO; OC[C@H](O)CO[P](O)(=
    O)OC[C@@H](O)CO; C(C(COP(=O)(O)OCC(CO)O)
    O)O; C([C@@H](COP(=O)(O)OC[C@H](CO)O)O)O    		 bis[(2S)-2,3-dihydroxypropyl] hydrogen phosphate;
    diglycerolphosphate
    41587
    X3Y
    CHEMBL4778645    		 1 C18 H15 Cl F N5 O3 S InChI=1S/C18H15ClFN5O3S/c
    19-13-2-1-3-14(20)16(13)2
    4-18(27)23-10-5-21-25(6-1
    0)12-4-15(29-9-12)17(26)2
    2-11-7-28-8-11/h1-6,9,11H
    ,7-8H2,(H,22,26)(H2,23,24
    ,27);
    ANCCTLHKRLRSAF-UHFFFAOYSA-N    		 c4(n2ncc(NC(Nc1c(F)cccc1Cl)=O)c2)cc(C(NC
    3COC3)=O)sc4; Fc1cccc(Cl)c1NC(=O)Nc2cnn(
    c2)c3csc(c3)C(=O)NC4COC4; c1cc(c(c(c1)Cl
    )NC(=O)Nc2cnn(c2)c3cc(sc3)C(=O)NC4COC4)F    		 4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide
    41588
    X3Z    		 2 C20 H26 Br N5 O3 InChI=1S/C20H26BrN5O3/c1-
    12(2)14-9-23-26-19(22-8-1
    3-5-3-4-6-15(13)21)7-18(2
    5-20(14)26)24-16(10-27)17
    (29)11-28/h3-7,9,12,16-17
    ,22,27-29H,8,10-11H2,1-2H
    3,(H,24,25)/t16-,17+/m0/s
    1;
    XLAVMVXYRXKDBL-DLBZAZTESA-N    		 CC(C)c1cnn2c1nc(cc2NCc3ccccc3Br)NC(CO)C(
    CO)O; CC(C)c1cnn2c(NCc3ccccc3Br)cc(N[CH]
    (CO)[CH](O)CO)nc12; CC(C)c1cnn2c1nc(cc2N
    Cc3ccccc3Br)N[C@@H](CO)[C@@H](CO)O; CC(C
    )c1cnn2c(NCc3ccccc3Br)cc(N[C@@H](CO)[C@H
    ](O)CO)nc12    		 (2S,3S)-3-[[7-[(2-bromophenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol
    41589
    X40
    CHEMBL2377864
    ZINC000095920777    		 1 C15 H13 N5 O3 S2 InChI=1S/C15H13N5O3S2/c16
    -14-13(12(21)9-2-1-7-18-8
    -9)24-15(20-14)19-10-3-5-
    11(6-4-10)25(17,22)23/h1-
    8H,16H2,(H,19,20)(H2,17,2
    2,23);
    ZDFKJVWFYGHALK-UHFFFAOYSA-N    		 Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3
    cccnc3; O=S(=O)(N)c3ccc(Nc1nc(c(s1)C(=O)
    c2cccnc2)N)cc3; c1cc(cnc1)C(=O)c2c(nc(s2
    )Nc3ccc(cc3)S(=O)(=O)N)N    		 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
    41590
    X41    		 0 C31 H58 O8 P InChI=1S/C31H59O8P/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-30(32)37-27-29(28-38-
    40(34,35)36)39-31(33)26-2
    4-22-20-18-16-14-12-10-8-
    6-4-2/h9,11,29H,3-8,10,12
    -28H2,1-2H3,(H2,34,35,36)
    /p-1/b11-9-/t29-/m1/s1;
    GVANAVLIALOKCA-HQGHLRICSA-M    		 CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\
    C=C/CCCC)CO[P@@](=O)(O)[O-]; CCCCCCCCCCC
    CCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(
    O)[O-]; CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)
    CCCCCCC\C=C/CCCC)CO[P](O)([O-])=O; O=P([
    O-])(O)OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CC
    CCCCC\C=C/CCCC; CCCCCCCCCCCCCC(=O)O[CH](
    COC(=O)CCCCCCCC=CCCCC)CO[P](O)([O-])=O    		 1-MYRISTOYL-2-MYRISTOLEOYL-SN-GLYCERO-3-PHOSPHATE
    41591
    X42
    CHEMBL2377823
    ZINC000095920711    		 1 C16 H13 F N4 O3 S2 InChI=1S/C16H13FN4O3S2/c1
    7-10-3-1-2-9(8-10)13(22)1
    4-15(18)21-16(25-14)20-11
    -4-6-12(7-5-11)26(19,23)2
    4/h1-8H,18H2,(H,20,21)(H2
    ,19,23,24);
    CJQHODVHGDYGJK-UHFFFAOYSA-N    		 Fc1cccc(c1)C(=O)c2sc(nc2N)Nc3ccc(cc3)S(=
    O)(=O)N; c1cc(cc(c1)F)C(=O)c2c(nc(s2)Nc3
    ccc(cc3)S(=O)(=O)N)N; Nc1nc(Nc2ccc(cc2)[
    S](N)(=O)=O)sc1C(=O)c3cccc(F)c3    		 4-{[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
    41592
    X43
    CHEMBL2377822
    ZINC000095920696    		 1 C16 H13 N5 O5 S2 InChI=1S/C16H13N5O5S2/c17
    -15-14(13(22)9-2-1-3-11(8
    -9)21(23)24)27-16(20-15)1
    9-10-4-6-12(7-5-10)28(18,
    25)26/h1-8H,17H2,(H,19,20
    )(H2,18,25,26);
    UNSUKTMPEHFJHC-UHFFFAOYSA-N    		 [O-][N+](=O)c1cccc(c1)C(=O)c2sc(nc2N)Nc3
    ccc(cc3)S(=O)(=O)N; c1cc(cc(c1)[N+](=O)[
    O-])C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N
    )N; Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=
    O)c3cccc(c3)[N+]([O-])=O    		 4-{[4-amino-5-(3-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
    41593
    X44
    CHEMBL2377821
    ZINC000095920731    		 1 C16 H15 N5 O5 S3 InChI=1S/C16H15N5O5S3/c17
    -15-14(13(22)9-1-5-11(6-2
    -9)28(18,23)24)27-16(21-1
    5)20-10-3-7-12(8-4-10)29(
    19,25)26/h1-8H,17H2,(H,20
    ,21)(H2,18,23,24)(H2,19,2
    5,26);
    AIINAKYQKGXDFN-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccc(cc1)C(=O)c2sc(nc2N)Nc3cc
    c(cc3)S(=O)(=O)N; c1cc(ccc1C(=O)c2c(nc(s
    2)Nc3ccc(cc3)S(=O)(=O)N)N)S(=O)(=O)N; Nc
    1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3cc
    c(cc3)[S](N)(=O)=O    		 4-{[4-amino-5-(4-sulfamoylbenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
    41594
    X45
    CHEMBL1236759
    ZINC000045245214    		 1 C23 H22 N4 O2 InChI=1S/C23H22N4O2/c1-15
    -12-19(9-10-20(15)29-3)23
    (21(28)27(2)22(24)26-23)1
    8-8-4-6-16(13-18)17-7-5-1
    1-25-14-17/h4-14H,1-3H3,(
    H2,24,26)/t23-/m0/s1;
    TWVGNKMRZLBNOD-QHCPKHFHSA-N    		 Cc1cc(ccc1OC)[C@]2(C(=O)N(C(=N2)N)C)c3cc
    cc(c3)c4cccnc4; COc1ccc(cc1C)[C]2(N=C(N)
    N(C)C2=O)c3cccc(c3)c4cccnc4; Cc1cc(ccc1O
    C)C2(C(=O)N(C(=N2)N)C)c3cccc(c3)c4cccnc4
    ; COc1ccc(cc1C)[C@@]2(N=C(N)N(C)C2=O)c3c
    ccc(c3)c4cccnc4; O=C2N(C(=NC2(c1cc(c(OC)
    cc1)C)c4cccc(c3cccnc3)c4)N)C    		 (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one
    41595
    X46
    CHEMBL565033    		 1 C17 H15 N3 O2 S InChI=1S/C17H15N3O2S/c1-2
    2-13-9-5-6-11(10-13)14(21
    )15-16(18)20-17(23-15)19-
    12-7-3-2-4-8-12/h2-10H,18
    H2,1H3,(H,19,20);
    LXKAYWZVBXYTGU-UHFFFAOYSA-N    		 COc1cccc(c1)C(=O)c2c(nc(s2)Nc3ccccc3)N;
    O=C(c1sc(nc1N)Nc2ccccc2)c3cccc(OC)c3; CO
    c1cccc(c1)C(=O)c2sc(Nc3ccccc3)nc2N    		 [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](3-methoxyphenyl)methanone
    41596
    X47    		 1 C26 H31 N5 O2 InChI=1S/C26H31N5O2/c1-26
    (2,3)19-10-12-21(13-11-19
    )31(25(33)22-16-28-17-29-
    22)23(18-7-6-14-27-15-18)
    24(32)30-20-8-4-5-9-20/h6
    -7,10-17,20,23H,4-5,8-9H2
    ,1-3H3,(H,28,29)(H,30,32)
    /t23-/m1/s1;
    GYSUWMLOWVCSQJ-HSZRJFAPSA-N    		 CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)
    NC3CCCC3)C(=O)c4c[nH]cn4; CC(C)(C)c1ccc(
    cc1)N([C@@H](C(=O)NC2CCCC2)c3cccnc3)C(=O
    )c4c[nH]cn4; CC(C)(C)c1ccc(cc1)N(C(c2ccc
    nc2)C(=O)NC3CCCC3)C(=O)c4c[nH]cn4; C(=O)
    (c1ncnc1)N(c2ccc(C(C)(C)C)cc2)C(c3cccnc3
    )C(NC4CCCC4)=O; CC(C)(C)c1ccc(cc1)N([CH]
    (C(=O)NC2CCCC2)c3cccnc3)C(=O)c4c[nH]cn4    		 N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide
    41597
    X48
    ZINC000095921366    		 3 C11 H9 N O2 InChI=1S/C11H9NO2/c13-10-
    7-6-9(12-11(10)14)8-4-2-1
    -3-5-8/h1-5,7,13H,6H2;
    OERUTQQJGIUXIC-UHFFFAOYSA-N    		 c1ccc(cc1)C2=NC(=O)C(=CC2)O; O=C2N=C(c1c
    cccc1)CC=C2O; OC1=CCC(=NC1=O)c2ccccc2    		 3-hydroxy-6-phenylpyridin-2(5H)-one
    41598
    X49    		 1 C16 H18 F6 N4 O2 S InChI=1S/C16H18F6N4O2S/c1
    -28-8-11-24-26-10(13(16(2
    0,21)22)23-14(26)29-11)7-
    25-6-9(5-12(25)27)3-2-4-1
    5(17,18)19/h9H,2-8H2,1H3/
    t9-/m1/s1;
    RBBCVRVBYUAJOO-SECBINFHSA-N    		 COCc1nn2c(c(nc2s1)C(F)(F)F)CN3C[C@@H](CC
    3=O)CCCC(F)(F)F; FC(F)(F)CCCC1CC(=O)N(C1
    )Cc1c(nc2sc(COC)nn12)C(F)(F)F; COCc1sc2n
    c(c(CN3C[C@H](CCCC(F)(F)F)CC3=O)n2n1)C(F
    )(F)F; COCc1nn2c(c(nc2s1)C(F)(F)F)CN3CC(
    CC3=O)CCCC(F)(F)F; COCc1sc2nc(c(CN3C[CH]
    (CCCC(F)(F)F)CC3=O)n2n1)C(F)(F)F    		 (4R)-1-{[(4S)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}-4-(4,4,4-trifluorobutyl)pyrrolidin-2-one
    41599
    X4A
    ZINC000058650575    		 0 C5 H11 O8 P InChI=1S/C5H11O8P/c6-3-1-
    4(7)13-5(3,8)2-12-14(9,10
    )11/h3-4,6-8H,1-2H2,(H2,9
    ,10,11)/t3-,4-,5+/m0/s1;
    SJMLCPWMIBHTKX-VAYJURFESA-N    		 C1[C@@H]([C@](O[C@@H]1O)(COP(=O)(O)O)O)O
    ; C1C(C(OC1O)(COP(=O)(O)O)O)O; O=P(OCC1(
    O)OC(O)CC1O)(O)O; O[CH]1C[CH](O)[C](O)(C
    O[P](O)(O)=O)O1; O[C@@H]1C[C@H](O)[C@@](
    O)(CO[P](O)(O)=O)O1    		 [(2R,3S,5S)-2,3,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
    41600
    X4B
    CHEMBL1725944    		 1 C13 H11 Cl N4 O3 InChI=1S/C13H11ClN4O3/c14
    -10-5-11(17-7-8-2-1-3-16-
    6-8)9(13(15)19)4-12(10)18
    (20)21/h1-6,17H,7H2,(H2,1
    5,19);
    JDBYILINKOTBAJ-UHFFFAOYSA-N    		 c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-
    ])Cl; [O-][N+](=O)c2c(Cl)cc(NCc1cccnc1)c
    (C(=O)N)c2; NC(=O)c1cc(c(Cl)cc1NCc2cccnc
    2)[N+]([O-])=O    		 4-chloro-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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