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Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

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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 show 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).
  • 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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