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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    43401
    XT8    		 1 C15 H18 N2 O6 S2 InChI=1S/C15H18N2O6S2/c1-
    15(2)10(14(22)23)17-12(25
    -15)8(5-18)16-11(19)9(13(
    20)21)7-3-4-24-6-7/h3-6,8
    -10,12,17H,1-2H3,(H,16,19
    )(H,20,21)(H,22,23)/t8-,9
    -,10+,12-/m1/s1;
    GQZADNJRZOHJDT-MWGHHZFTSA-N    		 CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C
    @@H](c2ccsc2)C(=O)O)C(=O)O)C; CC1(C)S[C@
    @H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](C(O)
    =O)c2cscc2)C=O; CC1(C)S[CH](N[CH]1C(O)=O
    )[CH](NC(=O)[CH](C(O)=O)c2cscc2)C=O; CC1
    (C(NC(S1)C(C=O)NC(=O)C(c2ccsc2)C(=O)O)C(
    =O)O)C; C(=O)C(NC(C(c1cscc1)C(O)=O)=O)C2
    SC(C(C(O)=O)N2)(C)C    		 (2R,4S)-2-[(1R)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
    ticarcillin
    43402
    XT9    		 1 C19 H26 N2 O3 InChI=1S/C19H26N2O3/c1-2-
    8-21-9-7-18-15-11-3-4-13(
    22)16(15)24-17(18)12(20)5
    -6-19(18,23)14(21)10-11/h
    3-4,12,14,17,22-23H,2,5-1
    0,20H2,1H3/t12-,14+,17+,1
    8-,19-/m1/s1;
    SZCSIOFISXRVGM-UBDCPRGSSA-N    		 Oc1ccc2CC3N(CCC45C(Oc1c24)C(N)CCC35O)CCC
    ; CCCN1CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[C]2
    (O)CC[CH]4N)c35; CCCN1CC[C@@]23[C@H]4Oc5
    c(O)ccc(C[C@H]1[C@]2(O)CC[C@H]4N)c35; CC
    CN1CCC23c4c5ccc(c4OC2C(CCC3(C1C5)O)N)O;
    CCCN1CC[C@@]23c4c5ccc(c4O[C@H]2[C@@H](CC
    [C@]3([C@@H]1C5)O)N)O    		 6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol
    43403
    XTA
    CHEMBL5208861    		 1 C28 H32 Cl2 N6 O3 InChI=1S/C28H32Cl2N6O3/c1
    -34-6-8-36(9-7-34)28-31-1
    6-24(17-32-28)39-26-11-20
    (18-35-4-2-19(3-5-35)12-2
    7(37)38)10-25(33-26)21-13
    -22(29)15-23(30)14-21/h10
    -11,13-17,19H,2-9,12,18H2
    ,1H3,(H,37,38);
    AZEJIKZNBHEXCM-UHFFFAOYSA-N    		 c2nc(N1CCN(C)CC1)ncc2Oc4cc(CN3CCC(CC(O)=
    O)CC3)cc(n4)c5cc(cc(c5)Cl)Cl; CN1CCN(CC1
    )c2ncc(Oc3cc(CN4CCC(CC4)CC(O)=O)cc(n3)c5
    cc(Cl)cc(Cl)c5)cn2; CN1CCN(CC1)c2ncc(cn2
    )Oc3cc(cc(n3)c4cc(cc(c4)Cl)Cl)CN5CCC(CC5
    )CC(=O)O    		 (1-{[2-(3,5-dichlorophenyl)-6-{[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy}pyridin-4-yl]methyl}piperidin-4-yl)acetic acid
    43404
    XTB    		 1 C28 H28 Cl N5 O4 InChI=1S/C28H28ClN5O4/c1-
    32(15-18-2-3-21(14-30)23(
    29)12-18)26(35)16-34-17-3
    1-24-5-4-20(13-22(24)27(3
    4)36)19-6-9-33(10-7-19)28
    (37)25-8-11-38-25/h2-5,12
    -13,17,19,25H,6-11,15-16H
    2,1H3;
    XIFPUYLQCKLVLP-UHFFFAOYSA-N    		 O=C(N1CCC(CC1)c1ccc2N=CN(CC(=O)N(C)Cc3cc
    c(C#N)c(Cl)c3)C(=O)c2c1)C1CCO1; CN(Cc1cc
    c(c(c1)Cl)C#N)C(=O)CN2C=Nc3ccc(cc3C2=O)C
    4CCN(CC4)C(=O)C5CCO5; CN(Cc1ccc(C#N)c(Cl
    )c1)C(=O)CN2C=Nc3ccc(cc3C2=O)C4CCN(CC4)C
    (=O)[CH]5CCO5; CN(Cc1ccc(c(c1)Cl)C#N)C(=
    O)CN2C=Nc3ccc(cc3C2=O)C4CCN(CC4)C(=O)[C@
    @H]5CCO5; CN(Cc1ccc(C#N)c(Cl)c1)C(=O)CN2
    C=Nc3ccc(cc3C2=O)C4CCN(CC4)C(=O)[C@@H]5C
    CO5    		 N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[6-{1-[(2R)-oxetane-2-carbonyl]piperidin-4-yl}-4-oxoquinazolin-3(4H)-yl]acetamide
    43405
    XTC
    ZINC000013736631    		 1 C21 H21 N3 O9 InChI=1S/C21H21N3O9/c1-23
    (2)14-9-6-8-5-7-3-4-10(24
    (32)33)15(25)11(7)16(26)1
    2(8)18(28)21(9,31)19(29)1
    3(17(14)27)20(22)30/h3-4,
    8-9,14,25,27-28,31H,5-6H2
    ,1-2H3,(H2,22,30)/t8-,9-,
    14-,21-/m0/s1;
    IEJWCNPEOOQYLP-CROFIWJMSA-N    		 CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4ccc(c(c4C(=
    O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)[
    N+](=O)[O-]; CN(C)[CH]1[CH]2C[CH]3Cc4ccc
    (c(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(
    N)=O)[N+]([O-])=O; [O-][N+](=O)c2c(O)c3C
    (=O)C1=C(O)C4(O)C(=O)C(=C(O)C(N(C)C)C4CC
    1Cc3cc2)C(=O)N; CN(C)[C@H]1[C@@H]2C[C@@H
    ]3Cc4ccc(c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)
    C(=C1O)C(N)=O)[N+]([O-])=O; CN(C)C1C2CC3
    Cc4ccc(c(c4C(=O)C3=C(C2(C(=O)C(=C1O)C(=O
    )N)O)O)O)[N+](=O)[O-]    		 (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-9-nitro-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide;
    9-NITROTETRACYCLINE
    43406
    XTD
    CHEMBL564720
    ZINC000043009444    		 1 C19 H10 Cl F6 N O S InChI=1S/C19H10ClF6NOS/c2
    0-13-3-1-9(2-4-13)16(28)1
    5-14(8-29-17(15)27)10-5-1
    1(18(21,22)23)7-12(6-10)1
    9(24,25)26/h1-8H,27H2;
    IVHJBJJHYFIUOA-UHFFFAOYSA-N    		 c3(C(c1c(csc1N)c2cc(C(F)(F)F)cc(c2)C(F)(
    F)F)=O)ccc(cc3)Cl; c1cc(ccc1C(=O)c2c(csc
    2N)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)Cl; Nc1s
    cc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c1C(=O)c
    3ccc(Cl)cc3    		 {2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl}(4-chlorophenyl)methanone
    43407
    XTE    		 4 C13 H16 F N6 O12 P3 InChI=1S/C13H16FN6O12P3/c
    14-2-6-7(20-5-17-9-10(20)
    18-12(16)19-11(9)22)1-8(2
    1)13(6,3-15)4-30-34(26,27
    )32-35(28,29)31-33(23,24)
    25/h2,5,7-8,21H,1,4H2,(H,
    26,27)(H,28,29)(H2,23,24,
    25)(H3,16,18,19,22)/b6-2-
    /t7-,8-,13-/m0/s1;
    SFMARLKONYYOBM-AJJLHOQASA-N    		 NC1=Nc2n(cnc2C(=O)N1)[C@H]/3C[C@H](O)[C@
    ](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)(C
    #N)C/3=C/F; c1nc2c(n1C3CC(C(C3=CF)(COP(=
    O)(O)OP(=O)(O)OP(=O)(O)O)C#N)O)N=C(NC2=O
    )N; c1nc2c(n1[C@H]\3C[C@@H]([C@](/C3=C\F
    )(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C#N)O)N=
    C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3C[C
    H](O)[C](CO[P](O)(=O)O[P](O)(=O)O[P](O)(
    O)=O)(C#N)C3=CF    		 E-CFCP-triphosphate;
    [[(1~{S},2~{E},3~{S},5~{S})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-1-cyano-2-(fluoranylmethylidene)-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    43408
    XTF
    ZINC000098209620    		 0 C12 H16 F N2 O7 P InChI=1S/C12H16FN2O7P/c1-
    6-4-15(12(18)14-11(6)17)8
    -3-2-7(10(16)9(8)13)5-22-
    23(19,20)21/h2-4,7-10,16H
    ,5H2,1H3,(H,14,17,18)(H2,
    19,20,21)/t7-,8-,9+,10-/m
    1/s1;
    SCEMIIMDMHPBIC-DOLQZWNJSA-N    		 CC1=CN([CH]2C=C[CH](CO[P](O)(O)=O)[CH](O
    )[CH]2F)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)[C
    @@H]2C=C[C@@H]([C@H]([C@H]2F)O)COP(=O)(O
    )O; CC1=CN(C(=O)NC1=O)C2C=CC(C(C2F)O)COP
    (=O)(O)O; O=P(O)(O)OCC2C=CC(N1C=C(C(=O)N
    C1=O)C)C(F)C2O; CC1=CN([C@@H]2C=C[C@H](C
    O[P](O)(O)=O)[C@@H](O)[C@H]2F)C(=O)NC1=O    		 [(1R,4R,5S,6R)-5-fluoro-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate
    43409
    XTG
    DB04807
    ZINC000012504521    		 8 C17 H23 N O11 S InChI=1S/C17H23NO11S/c19-
    9-5-27-17(15(24)11(9)20)3
    0-6-10-12(21)13(22)14(23)
    16(29-10)28-8-3-1-7(2-4-8
    )18(25)26/h1-4,9-17,19-24
    H,5-6H2/t9-,10-,11+,12-,1
    3+,14-,15-,16-,17-/m1/s1;
    HQYVHBCTLFPWRQ-ZMFOIVQCSA-N    		 c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H
    ]([C@@H]([C@H](O2)CS[C@@H]3[C@@H]([C@H](
    [C@@H](CO3)O)O)O)O)O)O; O[C@@H]1CO[C@H](
    SC[C@H]2O[C@@H](Oc3ccc(cc3)[N+]([O-])=O)
    [C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1
    O; O[CH]1CO[CH](SC[CH]2O[CH](Oc3ccc(cc3)
    [N+]([O-])=O)[CH](O)[CH](O)[CH]2O)[CH](O
    )[CH]1O; c1cc(ccc1[N+](=O)[O-])OC2C(C(C(
    C(O2)CSC3C(C(C(CO3)O)O)O)O)O)O; [O-][N+]
    (=O)c3ccc(OC2OC(CSC1OCC(O)C(O)C1O)C(O)C(
    O)C2O)cc3    		 4-NITROPHENYL 6-THIO-6-S-ALPHA-D-XYLOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE;
    4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE
    43410
    XTH
    ZINC000058639110    		 0 C11 H17 N2 O8 P InChI=1S/C11H17N2O8P/c1-6
    -4-13(11(16)12-10(6)15)9-
    3-2-7(14)8(21-9)5-20-22(1
    7,18)19/h4,7-9,14H,2-3,5H
    2,1H3,(H,12,15,16)(H2,17,
    18,19)/t7-,8+,9+/m0/s1;
    DUSDVRPQFGBMGI-DJLDLDEBSA-N    		 CC1=CN([C@H]2CC[C@H](O)[C@@H](CO[P](O)(O
    )=O)O2)C(=O)NC1=O; O=C1NC(=O)N(C=C1C)C2O
    C(C(O)CC2)COP(=O)(O)O; CC1=CN(C(=O)NC1=O
    )C2CCC(C(O2)COP(=O)(O)O)O; CC1=CN([CH]2C
    C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
    ; CC1=CN(C(=O)NC1=O)[C@H]2CC[C@@H]([C@H]
    (O2)COP(=O)(O)O)O    		 1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE;
    2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL THYMINE
    43411
    XTI    		 2 C13 H13 N7 S InChI=1S/C13H13N7S/c1-19-
    8-14-4-9(19)10-5-20(2-3-2
    1-10)13-11-12(16-6-15-11)
    17-7-18-13/h4-8H,2-3H2,1H
    3,(H,15,16,17,18);
    IEDDDZFQZKDRBJ-UHFFFAOYSA-N    		 Cn1cncc1C1=CN(CCS1)c1ncnc2[NH]cnc12; Cn1
    cncc1C2=CN(CCS2)c3ncnc4[nH]cnc34; Cn1cnc
    c1C2=CN(CCS2)c3c4c([nH]cn4)ncn3    		 6-[(6M)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-9H-purine;
    Aplithianine A
    43412
    XTJ    		 1 C21 H28 F N3 O5 InChI=1S/C21H28FN3O5/c22-
    16-3-1-2-14(8-16)12-30-21
    (29)25-18(9-13-4-5-13)20(
    28)24-17(11-26)10-15-6-7-
    23-19(15)27/h1-3,8,13,15,
    17-18,26H,4-7,9-12H2,(H,2
    3,27)(H,24,28)(H,25,29)/t
    15-,17-,18-/m0/s1;
    ZGWMPLGBRIXUDR-SZMVWBNQSA-N    		 c1cc(cc(c1)F)COC(=O)NC(CC2CC2)C(=O)NC(CC
    3CCNC3=O)CO; OC[CH](C[CH]1CCNC1=O)NC(=O)
    [CH](CC2CC2)NC(=O)OCc3cccc(F)c3; OC[C@H]
    (C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=
    O)OCc3cccc(F)c3; c1cc(cc(c1)F)COC(=O)N[C
    @@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O
    )CO; C3(=O)C(CC(CO)NC(C(CC1CC1)NC(=O)OCc
    2cccc(c2)F)=O)CCN3    		 (3-fluorophenyl)methyl [(2S)-3-cyclopropyl-1-oxo-1-({(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)propan-2-yl]carbamate
    43413
    XTK
    ZINC000263620785    		 1 C17 H23 N3 O2 InChI=1S/C17H23N3O2/c1-11
    -5-6-15(14-7-12(8-18)20-1
    6(11)14)22-10-13(21)9-19-
    17(2,3)4/h5-7,13,19-21H,9
    -10H2,1-4H3/t13-/m0/s1;
    NDCOGBYMSDLXAU-ZDUSSCGKSA-N    		 Cc1ccc(OC[C@@H](O)CNC(C)(C)C)c2cc([nH]c1
    2)C#N; Cc1ccc(c2c1[nH]c(c2)C#N)OC[C@H](C
    NC(C)(C)C)O; Cc1ccc(c2c1[nH]c(c2)C#N)OCC
    (CNC(C)(C)C)O; Cc1ccc(OC[CH](O)CNC(C)(C)
    C)c2cc([nH]c12)C#N    		 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-7-methyl-1H-indole-2-carbonitrile
    43414
    XTL
    ZINC000058639111    		 0 C12 H17 N2 O7 P InChI=1S/C12H17N2O7P/c1-7
    -5-14(12(17)13-11(7)16)9-
    3-2-8(10(15)4-9)6-21-22(1
    8,19)20/h2-3,5,8-10,15H,4
    ,6H2,1H3,(H,13,16,17)(H2,
    18,19,20)/t8-,9-,10+/m0/s
    1;
    PIQIDTLVJACCCC-LPEHRKFASA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(C=C2)COP(=O)(O)
    O)O; O=P(O)(O)OCC2C=CC(N1C=C(C(=O)NC1=O)
    C)CC2O; CC1=CN([C@@H]2C[C@@H](O)[C@H](CO
    [P](O)(O)=O)C=C2)C(=O)NC1=O; CC1=CN(C(=O
    )NC1=O)[C@@H]2C[C@H]([C@@H](C=C2)COP(=O)
    (O)O)O; CC1=CN([CH]2C[CH](O)[CH](CO[P](O
    )(O)=O)C=C2)C(=O)NC1=O    		 [(1S,4R,6R)-6-HYDROXY-4-(THYMIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
    43415
    XTM    		 2 C21 H30 F N3 O5 InChI=1S/C21H30FN3O5/c1-1
    3(2)8-18(25-21(29)30-12-1
    4-4-3-5-16(22)9-14)20(28)
    24-17(11-26)10-15-6-7-23-
    19(15)27/h3-5,9,13,15,17-
    18,26H,6-8,10-12H2,1-2H3,
    (H,23,27)(H,24,28)(H,25,2
    9)/t15-,17-,18-/m0/s1;
    KSFOLLAEZGAOFV-SZMVWBNQSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2
    cccc(c2)F; CC(C)C[CH](NC(=O)OCc1cccc(F)c
    1)C(=O)N[CH](CO)C[CH]2CCNC2=O; CC(C)C[C@
    H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@H](CO)C[
    C@@H]2CCNC2=O; CC(C)C[C@@H](C(=O)N[C@@H]
    (C[C@@H]1CCNC1=O)CO)NC(=O)OCc2cccc(c2)F;
    C2(=O)C(CC(NC(C(CC(C)C)NC(OCc1cccc(F)c1
    )=O)=O)CO)CCN2    		 N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
    43416
    XTN
    CHEMBL1236854
    ZINC000012660678    		 1 C6 H5 N5 O2 InChI=1S/C6H5N5O2/c7-6-10
    -4-3(5(13)11-6)9-2(12)1-8
    -4/h1H,(H,9,12)(H3,7,8,10
    ,11,13);
    VURKRJGMSKJIQX-UHFFFAOYSA-N    		 NC1=NC(=O)C2=C(N1)N=CC(=O)N2; O=C1C=NC2=
    C(N1)C(=O)N=C(N)N2; C1=NC2=C(C(=O)N=C(N2
    )N)NC1=O    		 2-amino-1,5-dihydropteridine-4,6-dione;
    Xanthopterin
    43417
    XTO    		 1 C24 H26 F4 N6 O5 S2 InChI=1S/C24H26F4N6O5S2/c
    1-15-30-32-34(31-15)14-17
    -12-18(24(26,27)28)4-2-16
    (17)3-7-23(35)33-10-8-19(
    9-11-33)40(36,37)22-6-5-2
    0(13-21(22)25)41(29,38)39
    /h2,4-6,12-13,19H,3,7-11,
    14H2,1H3,(H2,29,38,39);
    STNNVRLDLJCTHK-UHFFFAOYSA-N    		 Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)[S](=O
    )(=O)c4ccc(cc4F)[S](N)(=O)=O)C(F)(F)F)n1
    ; Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)S
    (=O)(=O)c4ccc(cc4F)S(=O)(=O)N)C(F)(F)F;
    NS(=O)(=O)c1ccc(c(F)c1)S(=O)(=O)C1CCN(CC
    1)C(=O)CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F    		 3-fluoro-4-[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidine-4-sulfonyl]benzene-1-sulfonamide
    43418
    XTP    		 2 C21 H29 N3 O5 InChI=1S/C21H29N3O5/c25-1
    2-17(11-16-8-9-22-19(16)2
    6)23-20(27)18(10-14-6-7-1
    4)24-21(28)29-13-15-4-2-1
    -3-5-15/h1-5,14,16-18,25H
    ,6-13H2,(H,22,26)(H,23,27
    )(H,24,28)/t16-,17-,18-/m
    0/s1;
    PJKBYKVMAKWNAK-BZSNNMDCSA-N    		 c1ccc(cc1)COC(=O)N[C@@H](CC2CC2)C(=O)N[C
    @@H](C[C@@H]3CCNC3=O)CO; OC[C@H](C[C@@H]
    1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)OCc3cc
    ccc3; C3(=O)C(CC(CO)NC(C(CC1CC1)NC(=O)OC
    c2ccccc2)=O)CCN3; OC[CH](C[CH]1CCNC1=O)N
    C(=O)[CH](CC2CC2)NC(=O)OCc3ccccc3; c1ccc
    (cc1)COC(=O)NC(CC2CC2)C(=O)NC(CC3CCNC3=O
    )CO    		 benzyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
    43419
    XTQ    		 8 C20 H23 N3 O InChI=1S/C20H23N3O/c1-14(
    2)11-16(12-21)23-10-8-18-
    17(15-5-4-9-22-13-15)6-3-
    7-19(18)20(23)24/h3-10,13
    -14,16H,11-12,21H2,1-2H3;
    WKFOGPZROGWINE-UHFFFAOYSA-N    		 CC(C)CC(CN)N1C=Cc2c(cccc2C1=O)c3cccnc3;
    CC(C)C[CH](CN)N1C=Cc2c(cccc2c3cccnc3)C1=
    O; CC(C)C[C@H](CN)N1C=Cc2c(cccc2C1=O)c3c
    ccnc3; CC(C)C[C@H](CN)N1C=Cc2c(cccc2c3cc
    cnc3)C1=O    		 2-[(2~{R})-1-azanyl-4-methyl-pentan-2-yl]-5-pyridin-3-yl-isoquinolin-1-one
    43420
    XTR
    ZINC000058626963    		 0 C12 H17 N2 O7 P InChI=1S/C12H17N2O7P/c1-7
    -5-14(12(17)13-11(7)16)9-
    3-2-8(10(15)4-9)6-21-22(1
    8,19)20/h2-3,5,8-10,15H,4
    ,6H2,1H3,(H,13,16,17)(H2,
    18,19,20)/t8-,9-,10+/m1/s
    1;
    PIQIDTLVJACCCC-BBBLOLIVSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(C=C2)COP(=O)(O)
    O)O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@
    H](C=C2)COP(=O)(O)O)O; O=P(O)(O)OCC2C=CC
    (N1C=C(C(=O)NC1=O)C)CC2O; CC1=CN([C@H]2C
    [C@H](O)[C@@H](CO[P](O)(O)=O)C=C2)C(=O)N
    C1=O; CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(
    O)=O)C=C2)C(=O)NC1=O    		 [(1R,4S,6S)-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate
    43421
    XTS
    ZINC000016051973    		 4 C10 H12 N4 O6 InChI=1S/C10H12N4O6/c15-1
    -3-5(16)6(17)9(20-3)14-2-
    11-4-7(14)12-10(19)13-8(4
    )18/h2-3,5-6,9,15-17H,1H2
    ,(H2,12,13,18,19)/t3-,5-,
    6-,9+/m1/s1;
    UBORTCNDUKBEOP-BDXYJKHTSA-N    		 O=C3Nc1c(ncn1C2OC(C(O)C2O)CO)C(=O)N3; c1
    nc2c(n1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O; OC
    [C@H]1O[C@@H]([C@H](O)[C@@H]1O)n2cnc3C(=
    O)NC(=O)Nc23; c1nc2c(n1[C@@H]3[C@@H]([C@
    @H]([C@H](O3)CO)O)O)NC(=O)NC2=O; OC[CH]1
    O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=O)Nc2
    3    		 9-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-3H-PURINE-2,6-DIONE;
    XANTHOSINE;
    9-BETA-D-RIBOFURANOSYLXANTHINE
    43422
    XTT    		 2 C13 H13 N7 O S InChI=1S/C13H13N7OS/c1-19
    -7-14-4-8(19)9-5-20(2-3-2
    2-9)12-10-11(15-6-16-12)1
    8-13(21)17-10/h4-7H,2-3H2
    ,1H3,(H2,15,16,17,18,21);
    SKLGDFMOCQVDTN-UHFFFAOYSA-N    		 Cn1cncc1C2=CN(CCS2)c3c4c(ncn3)NC(=O)N4;
    Cn1cncc1C2=CN(CCS2)c3ncnc4NC(=O)Nc34; Cn
    1cncc1C1=CN(CCS1)c1ncnc2NC(=O)Nc12    		 6-[(6P)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7,9-dihydro-8H-purin-8-one;
    Aplithianine B
    43423
    XTU    		 1 C29 H35 F4 N7 O5 S2 InChI=1S/C29H35F4N7O5S2/c
    1-20-35-37-40(36-20)18-23
    -16-24(29(31,32)33)6-4-22
    (23)5-9-28(41)39-13-10-21
    (11-14-39)12-15-46(42,43)
    27-8-7-25(17-26(27)30)47(
    44,45)34-19-38(2)3/h4,6-8
    ,16-17,19,21H,5,9-15,18H2
    ,1-3H3/b34-19+;
    YEQLCNWTCBFZIH-ALQBTCKLSA-N    		 Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)CCS
    (=O)(=O)c4ccc(cc4F)S(=O)(=O)/N=C/N(C)C)C
    (F)(F)F; CN(C)C=N[S](=O)(=O)c1ccc(c(F)c1
    )[S](=O)(=O)CCC2CCN(CC2)C(=O)CCc3ccc(cc3
    Cn4nnc(C)n4)C(F)(F)F; CN(C)/C=N/S(=O)(=O
    )c1ccc(c(F)c1)S(=O)(=O)CCC1CCN(CC1)C(=O)
    CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F; Cc1nnn(
    n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)CCS(=O)(=O
    )c4ccc(cc4F)S(=O)(=O)N=CN(C)C)C(F)(F)F    		 N'-(3-fluoro-4-{2-[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]ethanesulfonyl}benzene-1-sulfonyl)-N,N-dimethylmethanimidamide
    43424
    XTV
    ZINC000584905744    		 1 C19 H16 N4 O2 InChI=1S/C19H16N4O2/c20-1
    0-15-3-1-2-4-18(15)25-19-
    8-5-13(9-17(19)24)11-23-1
    2-16(21-22-23)14-6-7-14/h
    1-5,8-9,12,14,24H,6-7,11H
    2;
    LHTWMYAWMSNPIN-UHFFFAOYSA-N    		 c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4C
    C4; Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccccc4C
    #N    		 2-[4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile
    43425
    XTW
    CHEMBL5279466
    ZINC000231363182    		 4 C18 H16 Cl N3 O2 InChI=1S/C18H16ClN3O2/c19
    -14-3-1-2-4-17(14)24-18-8
    -5-12(9-16(18)23)10-22-11
    -15(20-21-22)13-6-7-13/h1
    -5,8-9,11,13,23H,6-7,10H2;
    IZROJXZTNQQASI-UHFFFAOYSA-N    		 Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccccc4Cl; c
    1ccc(c(c1)Oc2ccc(cc2O)Cn3cc(nn3)C4CC4)Cl    		 2-(2-chloranylphenoxy)-5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]phenol
    43426
    XTX    		 5 C3 Mn O3 InChI=1S/3CO.Mn/c3*1-2;;
    POELCWUFOUTELL-UHFFFAOYSA-N    		 [Mn].[C-]#[O+].[C-]#[O+].[C-]#[O+]; C(#O
    )[Mn](C#O)C#O    		 tris($l^{3}-oxidanylidynemethyl)manganese
    43427
    XTY
    ZINC000058638771    		 0 C14 H17 N2 O8 P InChI=1S/C14H17N2O8P/c1-6
    -2-7(12-8(3-6)13(18)16-14
    (19)15-12)10-4-9(17)11(24
    -10)5-23-25(20,21)22/h2-3
    ,9-11,17H,4-5H2,1H3,(H2,2
    0,21,22)(H2,15,16,18,19)/
    t9-,10+,11+/m0/s1;
    UTPMMFNXXUKJDB-HBNTYKKESA-N    		 O=P(OCC3OC(c2cc(cc1C(=O)NC(=O)Nc12)C)CC3
    O)(O)O; Cc1cc(c2c(c1)C(=O)NC(=O)N2)[C@H]
    3C[C@@H]([C@H](O3)COP(=O)(O)O)O; Cc1cc([
    C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)c3
    NC(=O)NC(=O)c3c1; Cc1cc([CH]2C[CH](O)[CH
    ](CO[P](O)(O)=O)O2)c3NC(=O)NC(=O)c3c1; C
    c1cc(c2c(c1)C(=O)NC(=O)N2)C3CC(C(O3)COP(
    =O)(O)O)O    		 (1R)-1,4-ANHYDRO-2-DEOXY-1-(6-METHYL-2,4-DIOXO-1,2,3,4-TETRAHYDROQUINAZOLIN-8-YL)-5-O-PHOSPHONO-D-ERYTHRO-PENTITOL
    43428
    XTZ
    ZINC000095920774    		 7 C16 H16 N8 O3 S2 InChI=1S/C16H16N8O3S2/c17
    -15-22-13-12(14(25)23-15)
    21-10(8-20-13)7-19-9-1-3-
    11(4-2-9)29(26,27)24-16-1
    8-5-6-28-16/h1-6,19H,7-8H
    2,(H,18,24)(H4,17,20,22,2
    3,25);
    XKJZNFKQXDBJHJ-UHFFFAOYSA-N    		 NC1=NC2=C(N=C(CNc3ccc(cc3)[S](=O)(=O)Nc4
    sccn4)CN2)C(=O)N1; O=S(=O)(Nc1nccs1)c4cc
    c(NCC3=NC2=C(N=C(N)NC2=O)NC3)cc4; c1cc(c
    cc1NCC2=NC3=C(NC2)N=C(NC3=O)N)S(=O)(=O)N
    c4nccs4    		 4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide
    43429
    XU0    		 2 C13 H12 Br N7 S InChI=1S/C13H12BrN7S/c1-2
    0-7-19-11(14)10(20)8-4-21
    (2-3-22-8)13-9-12(16-5-15
    -9)17-6-18-13/h4-7H,2-3H2
    ,1H3,(H,15,16,17,18);
    PKNMXSKJZWOKSJ-UHFFFAOYSA-N    		 Cn1cnc(Br)c1C2=CN(CCS2)c3ncnc4nc[nH]c34;
    Brc1ncn(C)c1C1=CN(CCS1)c1ncnc2nc[NH]c12
    ; Cn1cnc(c1C2=CN(CCS2)c3c4c(nc[nH]4)ncn3
    )Br    		 6-[(6P)-6-(4-bromo-1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7H-purine
    43430
    XU1
    CHEMBL110381
    ZINC000013523954    		 1 C12 H8 N2 O InChI=1S/C12H8N2O/c15-12-
    10-5-2-1-4-8(10)9-6-3-7-1
    3-11(9)14-12/h1-7H,(H,13,
    14,15);
    YLSBDRGLLZDAKB-UHFFFAOYSA-N    		 O=C2c3c(c1c(nccc1)N2)cccc3; c1ccc2c(c1)-
    c3cccnc3NC2=O; O=C1Nc2ncccc2c3ccccc13    		 benzo[c][1,8]naphthyridin-6(5H)-one
    43431
    XU2
    CHEMBL2380845
    ZINC000095920837    		 1 C25 H18 N4 O2 InChI=1S/C25H18N4O2/c30-2
    4(16-6-2-1-3-7-16)28-18-1
    2-10-17(11-13-18)27-21-14
    -15-26-23-22(21)19-8-4-5-
    9-20(19)25(31)29-23/h1-15
    H,(H,28,30)(H2,26,27,29,3
    1);
    XLSPYLMTRXPYKY-UHFFFAOYSA-N    		 O=C(Nc1ccc(Nc2ccnc3NC(=O)c4ccccc4c23)cc1
    )c5ccccc5; c1ccc(cc1)C(=O)Nc2ccc(cc2)Nc3
    ccnc4c3-c5ccccc5C(=O)N4; O=C(c1ccccc1)Nc
    2ccc(cc2)Nc5ccnc3c5c4c(C(=O)N3)cccc4    		 N-{4-[(6-oxo-5,6-dihydrobenzo[c][1,8]naphthyridin-1-yl)amino]phenyl}benzamide
    43432
    XU3    		 1 C23 H23 Cl2 N3 O4 S2 InChI=1S/C23H23Cl2N3O4S2/
    c24-15-3-1-2-4-17(15)34(3
    1,32)14-11-16(20(29)27-22
    (13-26)7-8-22)28(12-14)21
    (30)23(9-10-23)18-5-6-19(
    25)33-18/h1-6,13-14,16,26
    H,7-12H2,(H,27,29)/b26-13
    +/t14-,16+/m1/s1;
    UKVPZPACPGTUIO-UPJLJTPPSA-N    		 Clc1sc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3
    C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl;
    Clc1sc(cc1)C5(C(=O)N4C(C(=O)NC2(C=[N@H])
    CC2)CC(S(=O)(=O)c3ccccc3Cl)C4)CC5; [H]N=
    CC1(CC1)NC(=O)C2CC(CN2C(=O)C3(CC3)c4ccc(
    s4)Cl)S(=O)(=O)c5ccccc5Cl; [H]/N=C/C1(CC
    1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)c4c
    cc(s4)Cl)S(=O)(=O)c5ccccc5Cl; Clc1sc(cc1
    )C2(CC2)C(=O)N3C[CH](C[CH]3C(=O)NC4(CC4)
    C=N)[S](=O)(=O)c5ccccc5Cl    		 (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
    43433
    XU4    		 1 C22 H33 N3 O5 InChI=1S/C22H33N3O5/c1-14
    (2)11-19(25-22(29)30-15(3
    )16-7-5-4-6-8-16)21(28)24
    -18(13-26)12-17-9-10-23-2
    0(17)27/h4-8,14-15,17-19,
    26H,9-13H2,1-3H3,(H,23,27
    )(H,24,28)(H,25,29)/t15-,
    17-,18-,19-/m0/s1;
    TTWGQXYYGIKZJA-WNHJNPCNSA-N    		 CC(C)C[C@H](NC(=O)O[C@@H](C)c1ccccc1)C(=
    O)N[C@H](CO)C[C@@H]2CCNC2=O; CC(C)C[CH](
    NC(=O)O[CH](C)c1ccccc1)C(=O)N[CH](CO)C[C
    H]2CCNC2=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C
    O)NC(=O)OC(C)c2ccccc2; C[C@@H](c1ccccc1)
    OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H
    ]2CCNC2=O)CO; C2(C(CC(CO)NC(C(CC(C)C)NC(
    OC(C)c1ccccc1)=O)=O)CCN2)=O    		 N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[(1S)-1-phenylethoxy]carbonyl}-L-leucinamide
    43434
    XU5    		 1 C26 H28 Cl N3 O4 S InChI=1S/C26H28ClN3O4S/c1
    -17-6-8-18(9-7-17)26(12-1
    3-26)24(32)30-15-19(35(33
    ,34)22-5-3-2-4-20(22)27)1
    4-21(30)23(31)29-25(16-28
    )10-11-25/h2-9,16,19,21,2
    8H,10-15H2,1H3,(H,29,31)/
    b28-16+/t19-,21+/m1/s1;
    UZYJLDSLFCNNEE-NOUGMWGKSA-N    		 [H]/N=C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(
    =O)C3(CC3)c4ccc(cc4)C)S(=O)(=O)c5ccccc5C
    l; O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N
    @H])CC2)N(C(=O)C4(c3ccc(cc3)C)CC4)C5; Cc
    1ccc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C(
    =O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl; [H
    ]N=CC1(CC1)NC(=O)C2CC(CN2C(=O)C3(CC3)c4c
    cc(cc4)C)S(=O)(=O)c5ccccc5Cl; Cc1ccc(cc1
    )C2(CC2)C(=O)N3C[CH](C[CH]3C(=O)NC4(CC4)
    C=N)[S](=O)(=O)c5ccccc5Cl    		 (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
    43435
    XU6    		 1 C22 H19 Cl N6 O3 InChI=1S/C22H19ClN6O3/c23
    -18-4-13(7-24)3-14(5-18)1
    2-32-22(31)29-10-16-8-28(
    9-17(16)11-29)21(30)15-1-
    2-19-20(6-15)26-27-25-19/
    h1-6,16-17H,8-12H2,(H,25,
    26,27);
    MCZNHPZKSGSPDW-UHFFFAOYSA-N    		 Clc1cc(COC(=O)N2C[C@@H]3CN(C[C@@H]3C2)C(
    =O)c4ccc5[nH]nnc5c4)cc(c1)C#N; c1cc2c(cc
    1C(=O)N3CC4CN(CC4C3)C(=O)OCc5cc(cc(c5)Cl
    )C#N)nn[nH]2; N#Cc1cc(cc(Cl)c1)COC(=O)N1
    CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1; c1cc2
    c(cc1C(=O)N3C[C@@H]4CN(C[C@@H]4C3)C(=O)O
    Cc5cc(cc(c5)Cl)C#N)nn[nH]2; Clc1cc(COC(=
    O)N2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5[nH]nnc
    5c4)cc(c1)C#N    		 (3-chloro-5-cyanophenyl)methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
    43436
    XU7
    CHEMBL87796
    ZINC000170021857    		 1 C4 H10 B N O4 InChI=1S/C4H10BNO4/c6-3(4
    (7)8)1-2-5(9)10/h3,9-10H,
    1-2,6H2,(H,7,8)/t3-/m0/s1;
    KSYFGBKMRXVJSG-VKHMYHEASA-N    		 B(O)(CCC(C(O)=O)N)O; B(CCC(C(=O)O)N)(O)O
    ; N[CH](CCB(O)O)C(O)=O; N[C@@H](CCB(O)O)
    C(O)=O    		 (2S)-2-amino-4-boronobutanoic acid
    43437
    XU8    		 2 C18 H24 N4 O3 S InChI=1S/C18H24N4O3S/c1-1
    8(2,3)14-6-4-13(5-7-14)11
    -26-12-16(23)19-8-15-9-22
    (21-20-15)10-17(24)25/h4-
    7,9H,8,10-12H2,1-3H3,(H,1
    9,23)(H,24,25);
    HCTZVVOCYIXIAH-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(CSCC(=O)NCc2cn(CC(O)=O)nn2
    )cc1; CC(C)(C)c1ccc(cc1)CSCC(=O)NCc2cn(n
    n2)CC(=O)O; OC(=O)Cn1cc(CNC(=O)CSCc2ccc(
    cc2)C(C)(C)C)nn1    		 {4-[(2-{[(4-tert-butylphenyl)methyl]sulfanyl}acetamido)methyl]-1H-1,2,3-triazol-1-yl}acetic acid
    43438
    XU9    		 1 C15 H14 N2 O2 InChI=1S/C15H14N2O2/c1-2-
    19-15(18)13-10-16-17-9-3-
    4-12(14(13)17)8-7-11-5-6-
    11/h3-4,9-11H,2,5-6H2,1H3;
    JXKYSMBFBAAONQ-UHFFFAOYSA-N    		 O=C(OCC)c1cnn2cccc(C#CC3CC3)c12; CCOC(=O
    )c1cnn2c1c(ccc2)C#CC3CC3; CCOC(=O)c1cnn2
    cccc(C#CC3CC3)c12    		 ethyl (8S)-4-(cyclopropylethynyl)pyrazolo[1,5-a]pyridine-3-carboxylate
    43439
    XUA    		 0 C11 H16 N5 O6 P Se InChI=1S/C11H16N5O6PSe/c1
    -24-8-7(17)5(2-21-23(18,1
    9)20)22-11(8)16-4-15-6-9(
    12)13-3-14-10(6)16/h3-5,7
    -8,11,17H,2H2,1H3,(H2,12,
    13,14)(H2,18,19,20)/t5-,7
    -,8-,11-/m1/s1;
    BDEZXTBJEQTGCH-IOSLPCCCSA-N    		 C[Se][C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O
    )O[C@H]1n2cnc3c(N)ncnc23; C[Se][C@@H]1[C
    @@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COP(=O)
    (O)O)O; C[Se][CH]1[CH](O)[CH](CO[P](O)(O
    )=O)O[CH]1n2cnc3c(N)ncnc23; C[Se]C1C(C(O
    C1n2cnc3c2ncnc3N)COP(=O)(O)O)O; O=P(O)(O
    )OCC3OC(n2cnc1c(ncnc12)N)C([Se]C)C3O    		 2'-Se-methyl-2'-selenoadenosine 5'-(dihydrogen phosphate)
    43440
    XUB    		 1 C26 H22 Cl N5 O2 InChI=1S/C26H22ClN5O2/c27
    -22-8-5-17(6-9-22)16-1-3-
    18(4-2-16)25(33)31-12-20-
    14-32(15-21(20)13-31)26(3
    4)19-7-10-23-24(11-19)29-
    30-28-23/h1-11,20-21H,12-
    15H2,(H,28,29,30);
    JLMNCPWXRMABPO-UHFFFAOYSA-N    		 c1cc(ccc1c2ccc(cc2)Cl)C(=O)N3CC4CN(CC4C3
    )C(=O)c5ccc6c(c5)nn[nH]6; c1cc(ccc1c2ccc
    (cc2)Cl)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O
    )c5ccc6c(c5)nn[nH]6; Clc1ccc(cc1)c2ccc(c
    c2)C(=O)N3C[CH]4CN(C[CH]4C3)C(=O)c5ccc6[
    nH]nnc6c5; Clc1ccc(cc1)c2ccc(cc2)C(=O)N3
    C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6[nH]nnc6
    c5; Clc1ccc(cc1)c1ccc(cc1)C(=O)N1CC2CN(C
    C2C1)C(=O)c1cc2nn[NH]c2cc1    		 [(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](4'-chloro[1,1'-biphenyl]-4-yl)methanone
    43441
    XUC    		 2 C21 H26 Cl N3 InChI=1S/C21H26ClN3/c22-1
    8-8-6-17(7-9-18)16-20-4-3
    -13-25(20)19-10-14-24(15-
    11-19)21-5-1-2-12-23-21/h
    1-2,5-9,12,19-20H,3-4,10-
    11,13-16H2/t20-/m1/s1;
    XCVVDQHGTQAUAD-HXUWFJFHSA-N    		 c1ccnc(c1)N2CCC(CC2)N3CCC[C@@H]3Cc4ccc(c
    c4)Cl; Clc1ccc(C[C@H]2CCCN2C3CCN(CC3)c4c
    cccn4)cc1; c1ccnc(c1)N2CCC(CC2)N3CCCC3Cc
    4ccc(cc4)Cl; Clc1ccc(C[CH]2CCCN2C3CCN(CC
    3)c4ccccn4)cc1    		 2-[4-[(2~{R})-2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]piperidin-1-yl]pyridine
    43442
    XUE    		 1 C28 H31 Cl N4 O4 InChI=1S/C28H31ClN4O4/c1-
    31(16-19-3-4-23(15-30)25(
    29)13-19)26(34)17-33-12-9
    -21-5-6-22(14-24(21)28(33
    )36)20-7-10-32(11-8-20)27
    (35)18-37-2/h3-6,13-14,20
    H,7-12,16-18H2,1-2H3;
    IRBLNQWOWNBZLI-UHFFFAOYSA-N    		 COCC(=O)N1CCC(CC1)c2ccc3CCN(CC(=O)N(C)Cc
    4ccc(C#N)c(Cl)c4)C(=O)c3c2; O=C(COC)N1CC
    C(CC1)c1ccc2CCN(CC(=O)N(C)Cc3ccc(C#N)c(C
    l)c3)C(=O)c2c1; CN(Cc1ccc(c(c1)Cl)C#N)C(
    =O)CN2CCc3ccc(cc3C2=O)C4CCN(CC4)C(=O)COC    		 N-[(3-chloro-4-cyanophenyl)methyl]-2-{7-[1-(methoxyacetyl)piperidin-4-yl]-1-oxo-3,4-dihydroisoquinolin-2(1H)-yl}-N-methylacetamide
    43443
    XUF    		 2 C19 H26 Br N3 O S InChI=1S/C19H26BrN3OS/c1-
    24-14-13-22(10-6-16-2-4-1
    7(20)5-3-16)18-7-11-23(12
    -8-18)19-21-9-15-25-19/h2
    -5,9,15,18H,6-8,10-14H2,1
    H3;
    ZIMCMBNSEPJKGB-UHFFFAOYSA-N    		 COCCN(CCc1ccc(cc1)Br)C2CCN(CC2)c3nccs3;
    COCCN(CCc1ccc(Br)cc1)C2CCN(CC2)c3sccn3    		 ~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methoxyethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine
    43444
    XUG    		 0 C11 H16 N5 O7 P Se InChI=1S/C11H16N5O7PSe/c1
    -25-7-6(17)4(2-22-24(19,2
    0)21)23-10(7)16-3-13-5-8(
    16)14-11(12)15-9(5)18/h3-
    4,6-7,10,17H,2H2,1H3,(H2,
    19,20,21)(H3,12,14,15,18)
    /t4-,6-,7-,10-/m1/s1;
    VGEIDTKNQDSGED-KQYNXXCUSA-N    		 C[Se][C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2
    N=C(NC3=O)N)COP(=O)(O)O)O; O=C1c2ncn(c2N
    =C(N)N1)C3OC(C(O)C3[Se]C)COP(=O)(O)O; C[
    Se][C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O
    [C@H]1n2cnc3C(=O)NC(=Nc23)N; C[Se][CH]1[
    CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3C(=
    O)NC(=Nc23)N; C[Se]C1C(C(OC1n2cnc3c2N=C(
    NC3=O)N)COP(=O)(O)O)O    		 2'-SE-METHYL-2'-SELENOGUANOSINE 5'-(DIHYDROGEN PHOSPHATE);
    (D)-2'-METHYLSELENYL-2'-DEOXYGUANOSINE-5'-PHOSPHATE
    43445
    XUH
    ZINC000004189340    		 2 C20 H24 N2 O InChI=1S/C20H24N2O/c23-16
    (13-21-15-7-1-2-8-15)14-2
    2-19-11-5-3-9-17(19)18-10
    -4-6-12-20(18)22/h3-6,9-1
    2,15-16,21,23H,1-2,7-8,13
    -14H2/t16-/m1/s1;
    UIWHEXAVANZGHK-MRXNPFEDSA-N    		 O[C@H](CNC1CCCC1)Cn2c3ccccc3c4ccccc24; O
    C(CNC1CCCC1)Cn1c2ccccc2c2ccccc21; c1ccc2
    c(c1)c3ccccc3n2C[C@@H](CNC4CCCC4)O; c1cc
    c2c(c1)c3ccccc3n2CC(CNC4CCCC4)O; O[CH](C
    NC1CCCC1)Cn2c3ccccc3c4ccccc24    		 (2R)-1-(9H-carbazol-9-yl)-3-(cyclopentylamino)propan-2-ol
    43446
    XUI    		 1 C27 H29 Cl2 N5 O3 InChI=1S/C27H29Cl2N5O3/c2
    8-22-7-5-18(13-23(22)29)1
    5-30-25(35)16-34-17-31-24
    -8-6-20(14-21(24)27(34)37
    )32-9-11-33(12-10-32)26(3
    6)19-3-1-2-4-19/h5-8,13-1
    4,17,19H,1-4,9-12,15-16H2
    ,(H,30,35);
    GQWGTQUITMTEIN-UHFFFAOYSA-N    		 c1cc(c(cc1CNC(=O)CN2C=Nc3ccc(cc3C2=O)N4C
    CN(CC4)C(=O)C5CCCC5)Cl)Cl; Clc1ccc(CNC(=
    O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C(=O)C5C
    CCC5)cc1Cl; O=C(C1CCCC1)N1CCN(CC1)c1cc2C
    (=O)N(CC(=O)NCc3ccc(Cl)c(Cl)c3)C=Nc2cc1    		 2-{6-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-3(4H)-yl}-N-[(3,4-dichlorophenyl)methyl]acetamide
    43447
    XUJ
    CHEMBL5222977
    ZINC000170021860    		 1 C4 H10 B N O4 InChI=1S/C4H10BNO4/c6-3(4
    (7)8)1-2-5(9)10/h3,9-10H,
    1-2,6H2,(H,7,8)/t3-/m1/s1;
    KSYFGBKMRXVJSG-GSVOUGTGSA-N    		 B(O)(CCC(C(O)=O)N)O; B(CCC(C(=O)O)N)(O)O
    ; N[CH](CCB(O)O)C(O)=O; N[C@H](CCB(O)O)C
    (O)=O; B(CC[C@H](C(=O)O)N)(O)O    		 (2R)-2-amino-4-boronobutanoic acid
    43448
    XUK    		 2 C7 H6 Br N3 InChI=1S/C7H6BrN3/c8-6-3-
    10-7-2-1-5(9)4-11(6)7/h1-
    4H,9H2;
    PTBAMOLKKZXWMQ-UHFFFAOYSA-N    		 Nc1ccc2ncc(Br)n2c1; c1cc2ncc(n2cc1N)Br 3-bromanylimidazo[1,2-a]pyridin-6-amine
    43449
    XUL
    CHEMBL195094
    ZINC000100028356    		 20 C5 H10 O5 InChI=1S/C5H10O5/c6-1-3(8
    )5(10)4(9)2-7/h3,5-8,10H,
    1-2H2/t3-,5+/m1/s1;
    ZAQJHHRNXZUBTE-WUJLRWPWSA-N    		 O=C(CO)C(O)C(O)CO; C(C(C(C(=O)CO)O)O)O;
    C([C@H]([C@@H](C(=O)CO)O)O)O; OC[CH](O)[
    CH](O)C(=O)CO; OC[C@@H](O)[C@H](O)C(=O)C
    O    		 D-XYLULOSE
    43450
    XUM    		 4 C33 H47 N2 O13 P S InChI=1S/C33H47N2O13PS/c1
    -5-46-49(38,47-6-2)21-45-
    24-9-7-23(8-10-24)15-27(3
    4-33(37)48-31-19-42-32-26
    (31)13-14-41-32)28(36)18-
    35(17-22(3)4)50(39,40)25-
    11-12-29-30(16-25)44-20-4
    3-29/h7-12,16,22,26-28,31
    -32,36H,5-6,13-15,17-21H2
    ,1-4H3,(H,34,37)/t26-,27-
    ,28+,31-,32+/m0/s1;
    KYIVRSKAIVQYLU-OLNQLETPSA-N    		 C(Cc1ccc(OCP(OCC)(OCC)=O)cc1)(NC(OC2COC3
    C2CCO3)=O)C(CN(CC(C)C)S(c4cc5c(cc4)OCO5)
    (=O)=O)O; CCOP(=O)(COc1ccc(cc1)CC(C(CN(C
    C(C)C)S(=O)(=O)c2ccc3c(c2)OCO3)O)NC(=O)O
    C4COC5C4CCO5)OCC; CCO[P](=O)(COc1ccc(C[C
    H](NC(=O)O[CH]2CO[CH]3OCC[CH]23)[CH](O)C
    N(CC(C)C)[S](=O)(=O)c4ccc5OCOc5c4)cc1)OC
    C; CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H
    ]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(C)C)
    [S](=O)(=O)c4ccc5OCOc5c4)cc1)OCC; CCOP(=
    O)(COc1ccc(cc1)C[C@@H]([C@@H](CN(CC(C)C)
    S(=O)(=O)c2ccc3c(c2)OCO3)O)NC(=O)O[C@H]4
    CO[C@@H]5[C@H]4CCO5)OCC    		 diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    43451
    XUN
    ZINC000004177784    		 1 C20 H30 N2 O InChI=1S/C20H30N2O/c1-14-
    8-4-6-10-19(14)21-12-17(2
    3)13-22-16(3)15(2)18-9-5-
    7-11-20(18)22/h5,7,9,11,1
    4,17,19,21,23H,4,6,8,10,1
    2-13H2,1-3H3/t14-,17-,19-
    /m0/s1;
    GDDCYANZONIPGV-FNHZYXHNSA-N    		 C[C@H]1CCCC[C@@H]1NC[C@H](O)Cn2c(C)c(C)c
    3ccccc23; Cc1c(n(c2c1cccc2)CC(CNC3CCCCC3
    C)O)C; CC1CCCCC1NCC(O)Cn1c2ccccc2c(C)c1C
    ; C[CH]1CCCC[CH]1NC[CH](O)Cn2c(C)c(C)c3c
    cccc23; Cc1c(n(c2c1cccc2)C[C@H](CN[C@H]3
    CCCC[C@@H]3C)O)C    		 (2S)-1-(2,3-dimethyl-1H-indol-1-yl)-3-{[(1S,2S)-2-methylcyclohexyl]amino}propan-2-ol
    43452
    XUO    		 2 C26 H29 Cl N6 O2 InChI=1S/C26H29ClN6O2/c1-
    15-11-17(19(13-20(15)27)2
    6(2,3)4)14-35-24-18-7-9-3
    3(10-8-21(18)28-31-24)25(
    34)16-5-6-22-23(12-16)30-
    32-29-22/h5-6,11-13H,7-10
    ,14H2,1-4H3,(H,28,31)(H,2
    9,30,32);
    WLWVDBWGJOBJJS-UHFFFAOYSA-N    		 Cc1cc(COc2n[nH]c3CCN(CCc23)C(=O)c4ccc5[n
    H]nnc5c4)c(cc1Cl)C(C)(C)C; CC(C)(C)c1cc(
    Cl)c(C)cc1COc1n[NH]c2CCN(CCc12)C(=O)c1cc
    c2[NH]nnc2c1; Cc1cc(c(cc1Cl)C(C)(C)C)COc
    2c3c([nH]n2)CCN(CC3)C(=O)c4ccc5c(c4)nn[n
    H]5    		 (1H-benzotriazol-5-yl){3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6(1H)-yl}methanone
    43453
    XUP    		 4 C33 H46 N3 O11 P S2 InChI=1S/C33H46N3O11PS2/c
    1-5-45-48(39,46-6-2)21-44
    -24-9-7-23(8-10-24)15-28(
    35-33(38)47-30-19-43-32-2
    6(30)13-14-42-32)29(37)18
    -36(17-22(3)4)50(40,41)25
    -11-12-27-31(16-25)49-20-
    34-27/h7-12,16,20,22,26,2
    8-30,32,37H,5-6,13-15,17-
    19,21H2,1-4H3,(H,35,38)/t
    26-,28-,29+,30-,32+/m0/s1;
    JIJWHLNRWDBIOB-OFGMPYHFSA-N    		 CCOP(=O)(COc1ccc(cc1)CC(C(CN(CC(C)C)S(=O
    )(=O)c2ccc3c(c2)scn3)O)NC(=O)OC4COC5C4CC
    O5)OCC; CCO[P](=O)(COc1ccc(C[CH](NC(=O)O
    [CH]2CO[CH]3OCC[CH]23)[CH](O)CN(CC(C)C)[
    S](=O)(=O)c4ccc5ncsc5c4)cc1)OCC; CCO[P](
    =O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3
    OCC[C@@H]23)[C@H](O)CN(CC(C)C)[S](=O)(=O
    )c4ccc5ncsc5c4)cc1)OCC; C(Cc1ccc(OCP(OCC
    )(OCC)=O)cc1)(NC(OC2COC3C2CCO3)=O)C(CN(C
    C(C)C)S(c4cc5c(cc4)ncs5)(=O)=O)O; CCOP(=
    O)(COc1ccc(cc1)C[C@@H]([C@@H](CN(CC(C)C)
    S(=O)(=O)c2ccc3c(c2)scn3)O)NC(=O)O[C@H]4
    CO[C@@H]5[C@H]4CCO5)OCC    		 diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    43454
    XUQ    		 1 C10 H20 O InChI=1S/C10H20O/c1-7(2)9
    -5-4-8(3)6-10(9)11/h7-11H
    ,4-6H2,1-3H3/t8-,9+,10-/m
    1/s1;
    NOOLISFMXDJSKH-KXUCPTDWSA-N    		 CC(C)C1CCC(C)CC1O; CC(C)[C@@H]1CC[C@@H](
    C)C[C@H]1O; C[C@@H]1CC[C@H]([C@@H](C1)O)
    C(C)C; CC1CCC(C(C1)O)C(C)C; CC(C)[CH]1CC
    [CH](C)C[CH]1O    		 (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol;
    L-menthol
    43455
    XUR    		 2 C14 H22 N5 O8 P InChI=1S/C14H22N5O8P/c1-7
    -12(21)10(8(3-17-7)6-27-2
    8(24,25)26)5-18-11(13(22)
    23)2-9(20)4-19-14(15)16/h
    3,5,9,11,20-21H,2,4,6H2,1
    H3,(H,22,23)(H4,15,16,19)
    (H2,24,25,26)/b18-5+/t9-,
    11-/m0/s1;
    RHWJRTHWGVRULK-IUDJVARUSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CC(CNC(=N)
    N)O)C(=O)O)O; [H]/N=C(\N)/NC[C@H](C[C@@H
    ](C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)
    O; Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](C[C@
    H](O)CNC(N)=N)C(O)=O)c1O; Cc1ncc(CO[P](O
    )(O)=O)c(C=N[CH](C[CH](O)CNC(N)=N)C(O)=O
    )c1O; Oc1c(/C=N/C(CC(O)CNC(=N)N)C(=O)O)c
    (cnc1C)COP(=O)(O)O    		 (2S,4S)-5-carbamimidamido-4-hydroxy-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pentanoic acid (non-preferred name)
    43456
    XUS    		 4 C33 H50 N3 O11 P S InChI=1S/C33H50N3O11PS/c1
    -5-23(4)19-36(49(40,41)27
    -14-10-25(34)11-15-27)20-
    30(37)29(35-33(38)47-31-2
    1-43-32-28(31)16-17-42-32
    )18-24-8-12-26(13-9-24)44
    -22-48(39,45-6-2)46-7-3/h
    8-15,23,28-32,37H,5-7,16-
    22,34H2,1-4H3,(H,35,38)/t
    23-,28-,29-,30+,31-,32+/m
    0/s1;
    ZZUSWPMNNAKNNH-VMDDCZLMSA-N    		 CCC(C)CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC
    )NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc
    4)N; C(C(Cc1ccc(cc1)OCP(OCC)(OCC)=O)NC(O
    C2C3C(OC2)OCC3)=O)(CN(CC(C)CC)S(c4ccc(cc
    4)N)(=O)=O)O; CC[C@H](C)CN(C[C@H]([C@H](
    Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)O[C@H]2
    CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4
    )N; CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]
    2CO[CH]3OCC[CH]23)[CH](O)CN(C[CH](C)CC)[
    S](=O)(=O)c4ccc(N)cc4)cc1)OCC; CCO[P](=O
    )(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OC
    C[C@@H]23)[C@H](O)CN(C[C@@H](C)CC)[S](=O
    )(=O)c4ccc(N)cc4)cc1)OCC    		 diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    43457
    XUT    		 1 C23 H24 F3 N3 O6 S InChI=1S/C23H24F3N3O6S/c1
    -22-13-28(20(30)16-4-8-19
    (9-5-16)36(27,32)33)10-17
    (22)11-29(14-22)21(31)34-
    12-15-2-6-18(7-3-15)35-23
    (24,25)26/h2-9,17H,10-14H
    2,1H3,(H2,27,32,33)/t17?,
    22-/m0/s1;
    BGHGKELMYMNCFY-UGNFMNBCSA-N    		 C[C]12CN(C[CH]1CN(C2)C(=O)c3ccc(cc3)[S](
    N)(=O)=O)C(=O)OCc4ccc(OC(F)(F)F)cc4; C[C
    @]12CN(C[C@@H]1CN(C2)C(=O)c3ccc(cc3)[S](
    N)(=O)=O)C(=O)OCc4ccc(OC(F)(F)F)cc4; CC1
    2CN(CC1CN(C2)C(=O)OCc3ccc(cc3)OC(F)(F)F)
    C(=O)c4ccc(cc4)S(=O)(=O)N; C[C@@]12CN(C[
    C@H]1CN(C2)C(=O)OCc3ccc(cc3)OC(F)(F)F)C(
    =O)c4ccc(cc4)S(=O)(=O)N; NS(=O)(=O)c1ccc
    (cc1)C(=O)N1CC2CN(CC2(C)C1)C(=O)OCc1ccc(
    OC(F)(F)F)cc1    		 [4-(trifluoromethoxy)phenyl]methyl (3aS,6aR)-3a-methyl-5-(4-sulfamoylbenzoyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
    43458
    XUV    		 4 C34 H51 N2 O12 P S InChI=1S/C34H51N2O12PS/c1
    -6-24(4)20-36(50(40,41)28
    -15-13-26(42-5)14-16-28)2
    1-31(37)30(35-34(38)48-32
    -22-44-33-29(32)17-18-43-
    33)19-25-9-11-27(12-10-25
    )45-23-49(39,46-7-2)47-8-
    3/h9-16,24,29-33,37H,6-8,
    17-23H2,1-5H3,(H,35,38)/t
    24-,29-,30-,31+,32-,33+/m
    0/s1;
    WUQIOEYMNGDQDG-NRCXORKASA-N    		 CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2C
    O[C@H]3OCC[C@@H]23)[C@H](O)CN(C[C@@H](C)
    CC)[S](=O)(=O)c4ccc(OC)cc4)cc1)OCC; C(C(
    Cc1ccc(cc1)OCP(OCC)(OCC)=O)NC(OC2C3C(OC2
    )OCC3)=O)(CN(CC(C)CC)S(c4ccc(cc4)OC)(=O)
    =O)O; CC[C@H](C)CN(C[C@H]([C@H](Cc1ccc(c
    c1)OCP(=O)(OCC)OCC)NC(=O)O[C@H]2CO[C@@H]
    3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC; CCO
    [P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[CH]
    3OCC[CH]23)[CH](O)CN(C[CH](C)CC)[S](=O)(
    =O)c4ccc(OC)cc4)cc1)OCC; CCC(C)CN(CC(C(C
    c1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)OC2COC3C
    2CCO3)O)S(=O)(=O)c4ccc(cc4)OC    		 diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}butyl]phenoxy}methyl)phosphonate
    43459
    XUX    		 1 C17 H17 Cl N4 O InChI=1S/C17H17ClN4O/c1-1
    7(2,3)13-5-11(7-19)14(18)
    6-15(13)23-10-16-21-9-12(
    8-20)22(16)4/h5-6,9H,10H2
    ,1-4H3;
    PCCLEZGTWJCUIH-UHFFFAOYSA-N    		 Cn1c(COc2cc(Cl)c(cc2C(C)(C)C)C#N)ncc1C#N
    ; CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)C#N)Cl)C
    #N; Cn1c(cnc1COc1cc(Cl)c(C#N)cc1C(C)(C)C
    )C#N    		 2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-1-methyl-1H-imidazole-5-carbonitrile
    43460
    XUY
    CHEMBL195692
    ZINC000028523305    		 4 C28 H35 N3 O7 S2 InChI=1S/C28H35N3O7S2/c1-
    18(2)14-31(40(34,35)20-8-
    9-22-26(13-20)39-17-29-22
    )15-24(32)23(12-19-6-4-3-
    5-7-19)30-28(33)38-25-16-
    37-27-21(25)10-11-36-27/h
    3-9,13,17-18,21,23-25,27,
    32H,10-12,14-16H2,1-2H3,(
    H,30,33)/t21-,23-,24+,25-
    ,27+/m0/s1;
    CUUIMBADMOHKFR-HHJUPYMQSA-N    		 C(C(C(Cc1ccccc1)NC(OC2C3C(OC2)OCC3)=O)O)
    N(CC(C)C)S(c4ccc5c(c4)scn5)(=O)=O; CC(C)
    CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO
    [CH]3OCC[CH]23)[S](=O)(=O)c4ccc5ncsc5c4;
    CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C
    CO3)O)S(=O)(=O)c4ccc5c(c4)scn5; CC(C)CN(
    C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C
    @@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)sc
    n5; CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC
    (=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=
    O)c4ccc5ncsc5c4    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
    43461
    XUZ    		 1 C29 H14 Cl F5 N6 O2 InChI=1S/C29H14ClF5N6O2/c
    30-21-3-1-16(31)10-19(21)
    26-25-20(28(43)40-26)7-13
    (18-2-4-24-37-12-38-41(24
    )23(18)11-36)8-22(25)39-2
    7(42)14-5-15(29(33,34)35)
    9-17(32)6-14/h1-10,12,26H
    ,(H,39,42)(H,40,43)/t26-/
    m0/s1;
    VYWRYBZVVSPTQN-SANMLTNESA-N    		 c1cc(c(cc1F)[C@H]2c3c(cc(cc3NC(=O)c4cc(c
    c(c4)F)C(F)(F)F)c5ccc6ncnn6c5C#N)C(=O)N2
    )Cl; Fc1ccc(Cl)c(c1)[C@@H]2NC(=O)c3cc(cc
    (NC(=O)c4cc(F)cc(c4)C(F)(F)F)c23)c5ccc6n
    cnn6c5C#N; Fc1ccc(Cl)c(c1)[CH]2NC(=O)c3c
    c(cc(NC(=O)c4cc(F)cc(c4)C(F)(F)F)c23)c5c
    cc6ncnn6c5C#N; c1cc(c(cc1F)C2c3c(cc(cc3N
    C(=O)c4cc(cc(c4)F)C(F)(F)F)c5ccc6ncnn6c5
    C#N)C(=O)N2)Cl; FC(F)(F)c1cc(cc(F)c1)C(=
    O)Nc1cc(cc2C(=O)NC(c3cc(F)ccc3Cl)c21)c1c
    cc2ncnn2c1C#N    		 N-{(3R,6M)-3-(2-chloro-5-fluorophenyl)-6-[(4S)-5-cyano[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-3-fluoro-5-(trifluoromethyl)benzamide;
    RLY-2608
    43462
    XV0    		 2 C23 H16 N6 O InChI=1S/C23H16N6O/c24-14
    -16-6-8-18(9-7-16)27-23-2
    6-13-11-20(29-23)22(30)28
    -21-15-25-12-10-19(21)17-
    4-2-1-3-5-17/h1-13,15H,(H
    ,28,30)(H,26,27,29);
    KOZNFQBNKITETG-UHFFFAOYSA-N    		 N#Cc1ccc(cc1)Nc1nc(ccn1)C(=O)Nc1cnccc1c1
    ccccc1; c1ccc(cc1)c2ccncc2NC(=O)c3ccnc(n
    3)Nc4ccc(cc4)C#N; O=C(Nc1cnccc1c2ccccc2)
    c3ccnc(Nc4ccc(cc4)C#N)n3    		 2-(4-cyanoanilino)-N-(4-phenylpyridin-3-yl)pyrimidine-4-carboxamide
    43463
    XV1
    ZINC000044712609    		 5 C16 H12 F N O InChI=1S/C16H12FNO/c17-14
    -6-2-1-4-12(14)10-13-8-7-
    11-5-3-9-18-15(11)16(13)1
    9/h1-9,19H,10H2;
    HAPYRIFBEJEYED-UHFFFAOYSA-N    		 Fc1ccccc1Cc2c(O)c3ncccc3cc2; c1ccc(c(c1)
    Cc2ccc3cccnc3c2O)F; Oc1c(Cc2ccccc2F)ccc3
    cccnc13    		 7-(2-fluorobenzyl)quinolin-8-ol
    43464
    XV2    		 3 C22 H25 F3 N6 O3 InChI=1S/C22H25F3N6O3/c23
    -22(24,25)34-19-4-1-15(2-
    5-19)3-6-20(32)30-9-7-16-
    13-31(14-17(16)8-10-30)21
    (33)26-11-18-12-27-29-28-
    18/h1-6,12,16-17H,7-11,13
    -14H2,(H,26,33)(H,27,28,2
    9);
    CKLJWCVZPSDUAH-UHFFFAOYSA-N    		 c1cc(ccc1/C=C/C(=O)N2CC[C@@H]3CN(C[C@@H]
    3CC2)C(=O)NCc4cnn[nH]4)OC(F)(F)F; O=C(NC
    c1cnn[NH]1)N1CC2CCN(CCC2C1)C(=O)/C=C/c1c
    cc(OC(F)(F)F)cc1; c1cc(ccc1C=CC(=O)N2CCC
    3CN(CC3CC2)C(=O)NCc4cnn[nH]4)OC(F)(F)F;
    FC(F)(F)Oc1ccc(C=CC(=O)N2CC[CH]3CN(C[CH]
    3CC2)C(=O)NCc4[nH]nnc4)cc1; FC(F)(F)Oc1c
    cc(\C=C\C(=O)N2CC[C@H]3CN(C[C@H]3CC2)C(=
    O)NCc4[nH]nnc4)cc1    		 (3aR,8aS)-N-[(1H-1,2,3-triazol-5-yl)methyl]-6-{(2E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl}octahydropyrrolo[3,4-d]azepine-2(1H)-carboxamide
    43465
    XV3    		 1 C41 H46 Cl F4 N9 O2 InChI=1S/C41H46ClF4N9O2/c
    1-23-17-40(10-7-11-54(40)
    19-23)22-57-39-50-36-29(1
    6-30(42)33(35(36)43)37-34
    (41(44,45)46)24(2)14-31(4
    7)49-37)38(51-39)55-13-12
    -53(20-26(55)4)32(56)9-8-
    28-15-27(21-52(5)6)25(3)1
    8-48-28/h8-9,14-16,18,26H
    ,1,7,10-13,17,19-22H2,2-6
    H3,(H2,47,49)/b9-8+/t26-,
    40-/m0/s1;
    ARFKGOAWGZZHCX-HGVRHMOLSA-N    		 C[CH]1CN(CCN1c2nc(OC[C]34CCCN3CC(=C)C4)n
    c5c(F)c(c(Cl)cc25)c6nc(N)cc(C)c6C(F)(F)F
    )C(=O)C=Cc7cc(CN(C)C)c(C)cn7; Cc1cc(nc(c
    1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N4CCN(CC4C)
    C(=O)C=Cc5cc(c(cn5)C)CN(C)C)OCC67CCCN6CC
    (=C)C7)Cl)N; Cc1cc(nc(c1C(F)(F)F)c2c(cc3
    c(c2F)nc(nc3N4CCN(C[C@@H]4C)C(=O)/C=C/c5
    cc(c(cn5)C)CN(C)C)OC[C@@]67CCCN6CC(=C)C7
    )Cl)N; C[C@H]1CN(CCN1c2nc(OC[C@@]34CCCN3
    CC(=C)C4)nc5c(F)c(c(Cl)cc25)c6nc(N)cc(C)
    c6C(F)(F)F)C(=O)\C=C\c7cc(CN(C)C)c(C)cn7
    ; CN(C)Cc1cc(ncc1C)/C=C/C(=O)N1CC(C)N(CC
    1)c1nc(nc2c(F)c(c3nc(N)cc(C)c3C(F)(F)F)c
    (Cl)cc21)OCC12CC(=C)CN2CCC1    		 (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-{4-[(dimethylamino)methyl]-5-methylpyridin-2-yl}prop-2-en-1-one
    43466
    XV4    		 2 C23 H32 N4 O5 InChI=1S/C23H32N4O5/c1-13
    (2)9-18(22(30)25-15(12-28
    )10-14-7-8-24-21(14)29)27
    -23(31)19-11-16-17(26-19)
    5-4-6-20(16)32-3/h4-6,11,
    13-15,18,26,28H,7-10,12H2
    ,1-3H3,(H,24,29)(H,25,30)
    (H,27,31)/t14-,15-,18-/m0
    /s1;
    WHTWOUANZWYZGR-MPGHIAIKSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)CO)NC(=O)c2cc3c([nH]2)cccc3OC; CC(C)CC
    (C(=O)NC(CC1CCNC1=O)CO)NC(=O)c2cc3c([nH]
    2)cccc3OC; COc1cccc2[nH]c(cc12)C(=O)N[CH
    ](CC(C)C)C(=O)N[CH](CO)C[CH]3CCNC3=O; CO
    c1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(
    =O)N[C@H](CO)C[C@@H]3CCNC3=O; C3(C(CC(NC
    (C(CC(C)C)NC(c1nc2c(c1)c(OC)ccc2)=O)=O)C
    O)CCN3)=O    		 N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
    43467
    XV5    		 1 C15 H10 O5 InChI=1S/C15H10O5/c16-10-
    7-12(18)11(17)5-8(10)6-14
    -15(19)9-3-1-2-4-13(9)20-
    14/h1-7,16-18H;
    VVYKSKJYFAOSBP-UHFFFAOYSA-N    		 Oc1cc(O)c(cc1O)C=C2Oc3ccccc3C2=O; Oc1cc(
    O)c(cc1O)/C=C/2Oc3ccccc3C/2=O; c1ccc2c(c
    1)C(=O)C(=Cc3cc(c(cc3O)O)O)O2; Oc1cc(/C=
    C2\Oc3ccccc3C2=O)c(O)cc1O    		 (2Z)-2-[(2,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3(2H)-one
    43468
    XV6
    CHEMBL57375
    DB02702
    ZINC000085548877    		 8 C41 H38 N6 O5 S2 InChI=1S/C41H38N6O5S2/c48
    -35-33(23-27-9-3-1-4-10-2
    7)46(25-29-13-7-15-31(21-
    29)37(50)44-39-42-17-19-5
    3-39)41(52)47(34(36(35)49
    )24-28-11-5-2-6-12-28)26-
    30-14-8-16-32(22-30)38(51
    )45-40-43-18-20-54-40/h1-
    22,33-36,48-49H,23-26H2,(
    H,42,44,50)(H,43,45,51)/t
    33-,34-,35+,36+/m1/s1;
    JDALSSGOBMTZEP-NWJWHWDBSA-N    		 c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3cccc(c3)C
    (=O)Nc4nccs4)Cc5cccc(c5)C(=O)Nc6nccs6)Cc
    7ccccc7)O)O; c1ccc(cc1)C[C@@H]2[C@@H]([C
    @H]([C@H](N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nc
    cs4)Cc5cccc(c5)C(=O)Nc6nccs6)Cc7ccccc7)O
    )O; O=C(c1cccc(c1)CN5C(=O)N(Cc3cc(C(=O)N
    c2nccs2)ccc3)C(Cc4ccccc4)C(O)C(O)C5Cc6cc
    ccc6)Nc7nccs7; O[C@@H]1[C@@H](O)[C@@H](C
    c2ccccc2)N(Cc3cccc(c3)C(=O)Nc4sccn4)C(=O
    )N(Cc5cccc(c5)C(=O)Nc6sccn6)[C@@H]1Cc7cc
    ccc7; O[CH]1[CH](O)[CH](Cc2ccccc2)N(Cc3c
    ccc(c3)C(=O)Nc4sccn4)C(=O)N(Cc5cccc(c5)C
    (=O)Nc6sccn6)[CH]1Cc7ccccc7    		 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-D IYL] BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE];
    XV638
    43469
    XV7
    ZINC000002507827    		 4 C13 H10 O6 S2 InChI=1S/C13H10O6S2/c14-2
    0(15,16)10-1-3-12-8(6-10)
    5-9-7-11(21(17,18)19)2-4-
    13(9)12/h1-4,6-7H,5H2,(H,
    14,15,16)(H,17,18,19);
    WBJRJWHBYUAEQD-UHFFFAOYSA-N    		 c12c(ccc(S(O)(=O)=O)c1)c3ccc(cc3C2)S(O)(
    =O)=O; O[S](=O)(=O)c1ccc2c(Cc3cc(ccc23)[
    S](O)(=O)=O)c1; c1cc-2c(cc1S(=O)(=O)O)Cc
    3c2ccc(c3)S(=O)(=O)O    		 9H-fluorene-2,7-disulfonate
    43470
    XV8    		 1 C22 H18 N4 O3 InChI=1S/C22H18N4O3/c1-23
    -22(27)16-9-10-17(20(12-1
    6)26(28)29)19-14-25(13-15
    -6-3-2-4-7-15)21-18(19)8-
    5-11-24-21/h2-12,14H,13H2
    ,1H3,(H,23,27);
    RLABERRSBCGGQT-UHFFFAOYSA-N    		 CNC(=O)c1ccc(c2cn(Cc3ccccc3)c4ncccc24)c(
    c1)[N+]([O-])=O; CNC(=O)c1ccc(c(c1)[N+](
    =O)[O-])c2cn(c3c2cccn3)Cc4ccccc4; CNC(=O
    )c1ccc(c2cn(Cc3ccccc3)c3ncccc32)c(c1)[N+
    ]([O-])=O    		 (4M)-4-(1-benzyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-nitrobenzamide
    43471
    XV9    		 2 C36 H46 N6 O5 InChI=1S/C36H46N6O5/c1-6-
    29(39-35(46)47-24-28-20-1
    4-9-15-21-28)32(43)40-31(
    36(2,3)4)33(44)38-30(22-2
    6-16-10-7-11-17-26)34(45)
    41(5)42(25-37)23-27-18-12
    -8-13-19-27/h7-21,25,29-3
    1,37H,6,22-24H2,1-5H3,(H,
    38,44)(H,39,46)(H,40,43)/
    b37-25-/t29-,30-,31+/m0/s
    1;
    NHQUTJQVPJWESZ-YEPDJPBYSA-N    		 CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=
    O)N[C@@H](Cc2ccccc2)C(=O)N(C)N(Cc3ccccc3
    )C=N)C(C)(C)C; CCC(C(=O)NC(C(=O)NC(Cc1cc
    ccc1)C(=O)N(C)N(Cc2ccccc2)C=N)C(C)(C)C)N
    C(=O)OCc3ccccc3; CC[CH](NC(=O)OCc1ccccc1
    )C(=O)N[CH](C(=O)N[CH](Cc2ccccc2)C(=O)N(
    C)N(Cc3ccccc3)C=N)C(C)(C)C; [H]/N=C\N(Cc
    1ccccc1)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[
    C@H](C(C)(C)C)NC(=O)[C@H](CC)NC(=O)OCc3c
    cccc3    		 (phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[[iminomethyl-(phenylmethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate
    43472
    XVA    		 9 C18 H21 F4 N3 InChI=1S/C18H21F4N3/c1-25
    (2)6-5-11-7-12(17(20)15(1
    9)8-11)3-4-14-9-13(18(21)
    22)10-16(23)24-14/h7-10,1
    8H,3-6H2,1-2H3,(H2,23,24);
    MBNBALAHMQJWSW-UHFFFAOYSA-N    		 CN(C)CCc1cc(c(c(c1)F)F)CCc2cc(cc(n2)N)C(
    F)F; CN(C)CCc1cc(F)c(F)c(CCc2cc(cc(N)n2)
    C(F)F)c1; FC(F)c1cc(CCc2cc(CCN(C)C)cc(F)
    c2F)nc(N)c1    		 4-(difluoromethyl)-6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine
    43473
    XVB    		 1 C27 H33 N5 O6 S InChI=1S/C27H33N5O6S/c28-
    39(35,36)22-3-4-23(29-11-
    22)27(34)32-14-20-12-31(1
    3-21(20)15-32)26(33)19-9-
    24(18-1-2-18)30-25(10-19)
    38-16-17-5-7-37-8-6-17/h3
    -4,9-11,17-18,20-21H,1-2,
    5-8,12-16H2,(H2,28,35,36);
    GSGZIZIHOORJAL-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(nc1)C(=O)N2C[C@H]3CN(C
    [C@@H]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6C
    C6; NS(=O)(=O)c1ccc(nc1)C(=O)N1CC2CN(CC2
    C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1; c1c
    c(ncc1S(=O)(=O)N)C(=O)N2C[C@H]3CN(C[C@@H
    ]3C2)C(=O)c4cc(nc(c4)OCC5CCOCC5)C6CC6; N
    [S](=O)(=O)c1ccc(nc1)C(=O)N2C[CH]3CN(C[C
    H]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6;
    c1cc(ncc1S(=O)(=O)N)C(=O)N2CC3CN(CC3C2)C
    (=O)c4cc(nc(c4)OCC5CCOCC5)C6CC6    		 6-[(3aR,6aS)-5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]pyridine-3-sulfonamide
    43474
    XVC    		 3 C6 H11 N3 O5 InChI=1S/C6H11N3O5/c7-9-8
    -1-2-3(10)4(11)5(12)6(13)
    14-2/h2-6,10-13H,1H2/t2-,
    3-,4+,5-,6+/m1/s1;
    CMLRUUHRGSJVMD-DVKNGEFBSA-N    		 OC1C(O)C(C\N=[N+]=[N-])OC(O)C1O; C([C@@H
    ]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)N=
    [N+]=[N-]; O[CH]1O[CH](CN=[N+]=[N-])[CH]
    (O)[CH](O)[CH]1O; O[C@H]1O[C@H](CN=[N+]=
    [N-])[C@@H](O)[C@H](O)[C@H]1O; C(C1C(C(C
    (C(O1)O)O)O)O)N=[N+]=[N-]    		 6-azido-6-deoxy-alpha-D-glucopyranose
    43475
    XVD
    CHEMBL4214902    		 16 C14 H8 Cl F3 N2 O2 InChI=1S/C14H8ClF3N2O2/c1
    5-8-2-1-3-11(22-14(16,17)
    18)12(8)7-4-5-9-10(6-7)20
    -13(21)19-9/h1-6H,(H2,19,
    20,21);
    COBXSLRIXGQVGS-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)c2ccc3c(c2)[nH]c(n3)O)OC(
    F)(F)F; Oc1[nH]c2cc(ccc2n1)c3c(Cl)cccc3O
    C(F)(F)F; n3c2c(cc(c1c(cccc1Cl)OC(F)(F)F
    )cc2)nc3O    		 6-[2-chloro-6-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-ol
    43476
    XVE
    CHEMBL303579
    ZINC000001583409    		 3 C18 H18 Cl N O3 InChI=1S/C18H18ClNO3/c19-
    12-17(21)16(11-14-7-3-1-4
    -8-14)20-18(22)23-13-15-9
    -5-2-6-10-15/h1-10,16H,11
    -13H2,(H,20,22)/t16-/m0/s
    1;
    OYHLRJGDELITAF-INIZCTEOSA-N    		 c1ccc(cc1)CC(C(=O)CCl)NC(=O)OCc2ccccc2;
    ClCC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2
    ; c1ccc(cc1)C[C@@H](C(=O)CCl)NC(=O)OCc2c
    cccc2; ClCC(=O)[CH](Cc1ccccc1)NC(=O)OCc2
    ccccc2    		 PHENYLMETHYL N-[(2S)-4-CHLORO-3-OXO-1-PHENYL-BUTAN-2-YL]CARBAMATE
    43477
    XVF    		 9 C20 H27 F2 N3 InChI=1S/C20H27F2N3/c1-4-
    25(5-2)9-8-15-12-16(20(22
    )18(21)13-15)6-7-17-10-14
    (3)11-19(23)24-17/h10-13H
    ,4-9H2,1-3H3,(H2,23,24);
    VTBBOQXEUODKIN-UHFFFAOYSA-N    		 CCN(CC)CCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c
    1; CCN(CC)CCc1cc(c(c(c1)F)F)CCc2cc(cc(n2
    )N)C; Cc1cc(CCc2cc(CCN(CC)CC)cc(F)c2F)nc
    (N)c1    		 6-(2-{5-[2-(diethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
    43478
    XVG    		 1 C27 H27 Cl N8 O12 S InChI=1S/C27H27ClN8O12S/c
    1-27(2,25(46)47)48-34-18(
    17-19(28)49-26(29)32-17)2
    1(41)31-10(9-37)7-35-8-13
    (16(33-35)24(44)45)20(40)
    30-3-4-36-22(42)11-5-14(3
    8)15(39)6-12(11)23(36)43/
    h5-6,9-10,33,38-39H,3-4,7
    -8H2,1-2H3,(H2,29,32)(H,3
    0,40)(H,31,41)(H,44,45)(H
    ,46,47)/b34-18-/t10-/m0/s
    1;
    USNGVNQJWJJOSD-RUDQHFNBSA-N    		 CC(C)(ON=C(C(=O)N[CH](CN1CC(=C(N1)C(O)=O
    )C(=O)NCCN2C(=O)c3cc(O)c(O)cc3C2=O)C=O)c
    4nc(N)sc4Cl)C(O)=O; CC(C)(O\N=C(/C(=O)N[
    C@@H](CN1CC(=C(N1)C(O)=O)C(=O)NCCN2C(=O)
    c3cc(O)c(O)cc3C2=O)C=O)c4nc(N)sc4Cl)C(O)
    =O; CC(C)(C(=O)O)O/N=C(/c1c(sc(n1)N)Cl)\
    C(=O)N[C@@H](CN2CC(=C(N2)C(=O)O)C(=O)NCC
    N3C(=O)c4cc(c(cc4C3=O)O)O)C=O; CC(C)(C(=
    O)O)ON=C(c1c(sc(n1)N)Cl)C(=O)NC(CN2CC(=C
    (N2)C(=O)O)C(=O)NCCN3C(=O)c4cc(c(cc4C3=O
    )O)O)C=O; CC(C(O)=O)(C)O\N=C(\c1nc(N)sc1
    Cl)C(NC(C=O)CN2NC(=C(C2)C(NCCN4C(=O)c3cc
    (O)c(cc3C4=O)O)=O)C(O)=O)=O    		 1-[(2S)-2-{[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid
    43479
    XVH    		 1 C17 H19 N3 O4 InChI=1S/C17H19N3O4/c1-4-
    7-24-17-11(2)8-13(10-19-1
    7)14-6-5-12(16(21)18-3)9-
    15(14)20(22)23/h5-6,8-10H
    ,4,7H2,1-3H3,(H,18,21);
    LEQJQDFHNDFHOG-UHFFFAOYSA-N    		 CNC(=O)c1ccc(c2cnc(OCCC)c(C)c2)c(c1)[N+]
    ([O-])=O; CCCOc1c(cc(cn1)c2ccc(cc2[N+](=
    O)[O-])C(=O)NC)C; CCCOc1ncc(cc1C)c2ccc(c
    c2[N+]([O-])=O)C(=O)NC    		 (4M)-N-methyl-4-(5-methyl-6-propoxypyridin-3-yl)-3-nitrobenzamide
    43480
    XVI    		 6 C23 H21 F3 N4 O3 InChI=1S/C23H21F3N4O3/c1-
    23(2,11-27)13-4-5-17-14(9
    -28-30(17)10-13)12-6-18(3
    2-3)20(19(7-12)33-22(25)2
    6)21(31)29-16-8-15(16)24/
    h4-7,9-10,15-16,22H,8H2,1
    -3H3,(H,29,31)/t15-,16+/m
    0/s1;
    BDTLFPRHEXLZDV-JKSUJKDBSA-N    		 COc1cc(cc(OC(F)F)c1C(=O)N[CH]2C[CH]2F)c3
    cnn4cc(ccc34)C(C)(C)C#N; CC(C)(C#N)c1ccc
    2c(cnn2c1)c3cc(c(c(c3)OC(F)F)C(=O)N[C@@H
    ]4C[C@@H]4F)OC; COc1cc(cc(OC(F)F)c1C(=O)
    N[C@@H]2C[C@@H]2F)c3cnn4cc(ccc34)C(C)(C)
    C#N; CC(C)(C#N)c1ccc2c(cnn2c1)c3cc(c(c(c
    3)OC(F)F)C(=O)NC4CC4F)OC    		 2-[bis(fluoranyl)methoxy]-4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-~{N}-[(1~{R},2~{S})-2-fluoranylcyclopropyl]-6-methoxy-benzamide
    43481
    XVJ    		 4 C34 H48 N3 O11 P S2 InChI=1S/C34H48N3O11PS2/c
    1-5-23(4)18-37(51(41,42)2
    6-12-13-28-32(17-26)50-21
    -35-28)19-30(38)29(36-34(
    39)48-31-20-44-33-27(31)1
    4-15-43-33)16-24-8-10-25(
    11-9-24)45-22-49(40,46-6-
    2)47-7-3/h8-13,17,21,23,2
    7,29-31,33,38H,5-7,14-16,
    18-20,22H2,1-4H3,(H,36,39
    )/t23-,27-,29-,30+,31-,33
    +/m0/s1;
    PKQJSHMJDBCIKD-GJOHHWMHSA-N    		 CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[
    CH]3OCC[CH]23)[CH](O)CN(C[CH](C)CC)[S](=
    O)(=O)c4ccc5ncsc5c4)cc1)OCC; CCO[P](=O)(
    COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[
    C@@H]23)[C@H](O)CN(C[C@@H](C)CC)[S](=O)(
    =O)c4ccc5ncsc5c4)cc1)OCC; CC[C@H](C)CN(C
    [C@H]([C@H](Cc1ccc(cc1)OCP(=O)(OCC)OCC)N
    C(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(
    =O)c4ccc5c(c4)scn5; CCC(C)CN(CC(C(Cc1ccc
    (cc1)OCP(=O)(OCC)OCC)NC(=O)OC2COC3C2CCO3
    )O)S(=O)(=O)c4ccc5c(c4)scn5; C(Cc1ccc(OC
    P(OCC)(OCC)=O)cc1)(NC(OC2COC3C2CCO3)=O)C
    (CN(CC(C)CC)S(c4cc5c(cc4)ncs5)(=O)=O)O    		 diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    43482
    XVK    		 8 C21 H28 F2 N4 InChI=1S/C21H28F2N4/c1-15
    -11-18(25-20(24)12-15)4-3
    -17-13-16(14-19(22)21(17)
    23)5-6-27-9-7-26(2)8-10-2
    7/h11-14H,3-10H2,1-2H3,(H
    2,24,25);
    DKLAHKWNKRMLJW-UHFFFAOYSA-N    		 Cc1cc(nc(N)c1)CCc1cc(CCN2CCN(C)CC2)cc(F)
    c1F; CN1CCN(CC1)CCc2cc(F)c(F)c(CCc3cc(C)
    cc(N)n3)c2; Cc1cc(nc(c1)N)CCc2cc(cc(c2F)
    F)CCN3CCN(CC3)C    		 6-(2-{2,3-difluoro-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
    43483
    XVL    		 1 C30 H32 N4 O6 InChI=1S/C30H32N4O6/c35-2
    8-24-16-33(8-5-26(24)40-3
    2-28)29(36)20-3-4-21-14-3
    4(15-23(21)11-20)30(37)22
    -12-25(19-1-2-19)31-27(13
    -22)39-17-18-6-9-38-10-7-
    18/h3-4,11-13,18-19H,1-2,
    5-10,14-17H2,(H,32,35);
    KUILTMRZKQDPSS-UHFFFAOYSA-N    		 Oc1noc2CCN(Cc12)C(=O)c3ccc4CN(Cc4c3)C(=O
    )c5cc(OCC6CCOCC6)nc(c5)C7CC7; O=C(c1cc(n
    c(OCC2CCOCC2)c1)C1CC1)N1Cc2ccc(cc2C1)C(=
    O)N1CCc2onc(O)c2C1; c1cc2c(cc1C(=O)N3CCc
    4c(c(no4)O)C3)CN(C2)C(=O)c5cc(nc(c5)OCC6
    CCOCC6)C7CC7    		 (2-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-2,3-dihydro-1H-isoindol-5-yl)(3-hydroxy-6,7-dihydro[1,2]oxazolo[4,5-c]pyridin-5(4H)-yl)methanone
    43484
    XVM    		 4 C34 H49 N2 O13 P S InChI=1S/C34H49N2O13PS/c1
    -5-23(4)18-36(51(40,41)26
    -12-13-30-31(17-26)45-21-
    44-30)19-29(37)28(35-34(3
    8)49-32-20-43-33-27(32)14
    -15-42-33)16-24-8-10-25(1
    1-9-24)46-22-50(39,47-6-2
    )48-7-3/h8-13,17,23,27-29
    ,32-33,37H,5-7,14-16,18-2
    2H2,1-4H3,(H,35,38)/t23-,
    27-,28-,29+,32-,33+/m0/s1;
    UIEGADIPTCNJOI-ALEGCUKPSA-N    		 CCC(C)CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC
    )NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(
    c4)OCO5; CC[C@H](C)CN(C[C@H]([C@H](Cc1cc
    c(cc1)OCP(=O)(OCC)OCC)NC(=O)O[C@H]2CO[C@
    @H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)OCO
    5; CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2
    CO[CH]3OCC[CH]23)[CH](O)CN(C[CH](C)CC)[S
    ](=O)(=O)c4ccc5OCOc5c4)cc1)OCC; CCO[P](=
    O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3O
    CC[C@@H]23)[C@H](O)CN(C[C@@H](C)CC)[S](=
    O)(=O)c4ccc5OCOc5c4)cc1)OCC; C(C(Cc1ccc(
    cc1)OCP(OCC)(OCC)=O)NC(OC2C3C(OC2)OCC3)=
    O)(CN(CC(C)CC)S(c4cc5c(cc4)OCO5)(=O)=O)O    		 diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    43485
    XVO    		 8 C17 H21 F2 N3 InChI=1S/C17H21F2N3/c1-22
    (2)9-8-12-10-13(17(19)15(
    18)11-12)6-7-14-4-3-5-16(
    20)21-14/h3-5,10-11H,6-9H
    2,1-2H3,(H2,20,21);
    BZYINMFJDLIFGN-UHFFFAOYSA-N    		 CN(C)CCc1cc(c(c(c1)F)F)CCc2cccc(n2)N; Nc
    1cccc(CCc2cc(CCN(C)C)cc(F)c2F)n1; CN(C)C
    Cc1cc(F)c(F)c(CCc2cccc(N)n2)c1    		 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine
    43486
    XVP    		 4 C34 H51 N2 O12 P S InChI=1S/C34H51N2O12PS/c1
    -5-24(4)19-36(50(41,42)28
    -14-10-26(21-37)11-15-28)
    20-31(38)30(35-34(39)48-3
    2-22-44-33-29(32)16-17-43
    -33)18-25-8-12-27(13-9-25
    )45-23-49(40,46-6-2)47-7-
    3/h8-15,24,29-33,37-38H,5
    -7,16-23H2,1-4H3,(H,35,39
    )/t24-,29-,30-,31+,32-,33
    +/m0/s1;
    ZDFOHGSCDGSGKK-NRCXORKASA-N    		 CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[
    CH]3OCC[CH]23)[CH](O)CN(C[CH](C)CC)[S](=
    O)(=O)c4ccc(CO)cc4)cc1)OCC; CCO[P](=O)(C
    Oc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C
    @@H]23)[C@H](O)CN(C[C@@H](C)CC)[S](=O)(=
    O)c4ccc(CO)cc4)cc1)OCC; C(C(Cc1ccc(cc1)O
    CP(OCC)(OCC)=O)NC(OC2C3C(OC2)OCC3)=O)(CN
    (CC(C)CC)S(c4ccc(cc4)CO)(=O)=O)O; CCC(C)
    CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O
    )OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)CO;
    CC[C@H](C)CN(C[C@H]([C@H](Cc1ccc(cc1)OCP
    (=O)(OCC)OCC)NC(=O)O[C@H]2CO[C@@H]3[C@H]
    2CCO3)O)S(=O)(=O)c4ccc(cc4)CO    		 diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate
    43487
    XVQ    		 1 C19 H13 Cl3 N2 O2 S InChI=1S/C19H13Cl3N2O2S/c
    1-27-16-4-2-10(6-11(16)7-
    13-3-5-17(25)24-23-13)19(
    26)18-14(21)8-12(20)9-15(
    18)22/h2-6,8-9H,7H2,1H3,(
    H,24,25);
    KDKNKCJCQMEPPN-UHFFFAOYSA-N    		 CSc1ccc(cc1CC2=NNC(=O)C=C2)C(=O)c3c(Cl)c
    c(Cl)cc3Cl; Clc1cc(Cl)cc(Cl)c1C(=O)c1cc(
    CC=2C=CC(=O)NN=2)c(SC)cc1; CSc1ccc(cc1CC
    2=NNC(=O)C=C2)C(=O)c3c(cc(cc3Cl)Cl)Cl    		 6-{[2-(methylsulfanyl)-5-(2,4,6-trichlorobenzoyl)phenyl]methyl}pyridazin-3(2H)-one
    43488
    XVR    		 8 C13 H20 O4 InChI=1S/C13H20O4/c1-3-13
    (2,16)11(14)7-5-4-6-10-8-
    9-12(15)17-10/h8-10,16H,3
    -7H2,1-2H3/t10-,13+/m0/s1;
    UOBYXVHBYDUQMN-GXFFZTMASA-N    		 CC[C@](C)(C(=O)CCCC[C@H]1C=CC(=O)O1)O; C
    C[C@@](C)(O)C(=O)CCCC[C@@H]1OC(=O)C=C1;
    CCC(C)(C(=O)CCCCC1C=CC(=O)O1)O; CC[C](C)
    (O)C(=O)CCCC[CH]1OC(=O)C=C1; O=C(CCCCC1O
    C(C=C1)=O)C(CC)(C)O    		 (5S)-5-[(6R)-6-hydroxy-6-methyl-5-oxooctyl]furan-2(5H)-one
    43489
    XVS    		 4 C35 H53 N2 O12 P S InChI=1S/C35H53N2O12PS/c1
    -6-25(7-2)21-37(51(41,42)
    29-16-14-27(43-5)15-17-29
    )22-32(38)31(36-35(39)49-
    33-23-45-34-30(33)18-19-4
    4-34)20-26-10-12-28(13-11
    -26)46-24-50(40,47-8-3)48
    -9-4/h10-17,25,30-34,38H,
    6-9,18-24H2,1-5H3,(H,36,3
    9)/t30-,31-,32+,33-,34+/m
    0/s1;
    GKYSQDWEWYGVFQ-GYLADCCPSA-N    		 CCC(CC)CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OC
    C)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(c
    c4)OC; CCC(CC)CN(C[C@H]([C@H](Cc1ccc(cc1
    )OCP(=O)(OCC)OCC)NC(=O)O[C@H]2CO[C@@H]3[
    C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC; CCO[P
    ](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H
    ]3OCC[C@@H]23)[C@H](O)CN(CC(CC)CC)[S](=O
    )(=O)c4ccc(OC)cc4)cc1)OCC; CCO[P](=O)(CO
    c1ccc(C[CH](NC(=O)O[CH]2CO[CH]3OCC[CH]23
    )[CH](O)CN(CC(CC)CC)[S](=O)(=O)c4ccc(OC)
    cc4)cc1)OCC; C(C(Cc1ccc(cc1)OCP(OCC)(OCC
    )=O)NC(OC2C3C(OC2)OCC3)=O)(CN(CC(CC)CC)S
    (c4ccc(cc4)OC)(=O)=O)O    		 diethyl [(4-{(2S,3R)-4-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    43490
    XVT    		 1 C4 H9 N S InChI=1S/C4H9NS/c1-4-5-2-
    3-6-4/h4-5H,2-3H2,1H3/t4-
    /m1/s1;
    DQMLFUMEBNHPPB-SCSAIBSYSA-N    		 C[C@@H]1NCCS1; C[CH]1NCCS1; CC1NCCS1 (2R)-2-methyl-1,3-thiazolidine
    43491
    XVU    		 8 C18 H23 F2 N3 InChI=1S/C18H23F2N3/c1-12
    -8-15(22-17(21)9-12)5-4-1
    4-10-13(6-7-23(2)3)11-16(
    19)18(14)20/h8-11H,4-7H2,
    1-3H3,(H2,21,22);
    MBWOXMLBCLMUMJ-UHFFFAOYSA-N    		 Cc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1; C
    c1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCN(C)C; CN
    (C)CCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1    		 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
    43492
    XVV    		 4 C35 H50 N3 O11 P S2 InChI=1S/C35H50N3O11PS2/c
    1-5-24(6-2)19-38(52(42,43
    )27-13-14-29-33(18-27)51-
    22-36-29)20-31(39)30(37-3
    5(40)49-32-21-45-34-28(32
    )15-16-44-34)17-25-9-11-2
    6(12-10-25)46-23-50(41,47
    -7-3)48-8-4/h9-14,18,22,2
    4,28,30-32,34,39H,5-8,15-
    17,19-21,23H2,1-4H3,(H,37
    ,40)/t28-,30-,31+,32-,34+
    /m0/s1;
    XHWWCXJGXLPWJX-RAJOBRQESA-N    		 CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[
    CH]3OCC[CH]23)[CH](O)CN(CC(CC)CC)[S](=O)
    (=O)c4ccc5ncsc5c4)cc1)OCC; CCC(CC)CN(CC(
    C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)OC2CO
    C3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)scn5; CCC
    (CC)CN(C[C@H]([C@H](Cc1ccc(cc1)OCP(=O)(O
    CC)OCC)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)
    O)S(=O)(=O)c4ccc5c(c4)scn5; CCO[P](=O)(C
    Oc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C
    @@H]23)[C@H](O)CN(CC(CC)CC)[S](=O)(=O)c4
    ccc5ncsc5c4)cc1)OCC; C(C(Cc1ccc(cc1)OCP(
    OCC)(OCC)=O)NC(OC2C3C(OC2)OCC3)=O)(CN(CC
    (CC)CC)S(c4cc5c(cc4)ncs5)(=O)=O)O    		 diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    43493
    XVW    		 1 C23 H25 F4 N7 O3 S2 InChI=1S/C23H25F4N7O3S2/c
    1-14-30-32-34(31-14)13-16
    -10-17(23(25,26)27)4-2-15
    (16)3-5-21(35)33-8-6-18(7
    -9-33)38-22-20(24)11-19(1
    2-29-22)39(28,36)37/h2,4,
    10-12,18H,3,5-9,13H2,1H3,
    (H2,28,36,37);
    YMDDSFMLTGLUOI-UHFFFAOYSA-N    		 Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)Sc4ncc
    (cc4F)[S](N)(=O)=O)C(F)(F)F)n1; NS(=O)(=
    O)c1cc(F)c(nc1)SC1CCN(CC1)C(=O)CCc1ccc(c
    c1Cn1nc(C)nn1)C(F)(F)F; Cc1nnn(n1)Cc2cc(
    ccc2CCC(=O)N3CCC(CC3)Sc4c(cc(cn4)S(=O)(=
    O)N)F)C(F)(F)F    		 5-fluoro-6-{[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]sulfanyl}pyridine-3-sulfonamide
    43494
    XVY    		 4 C35 H53 N2 O12 P S InChI=1S/C35H53N2O12PS/c1
    -5-25(6-2)20-37(51(42,43)
    29-15-11-27(22-38)12-16-2
    9)21-32(39)31(36-35(40)49
    -33-23-45-34-30(33)17-18-
    44-34)19-26-9-13-28(14-10
    -26)46-24-50(41,47-7-3)48
    -8-4/h9-16,25,30-34,38-39
    H,5-8,17-24H2,1-4H3,(H,36
    ,40)/t30-,31-,32+,33-,34+
    /m0/s1;
    NXZQIAAJZJMQCO-GYLADCCPSA-N    		 CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2C
    O[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(CC)CC)[
    S](=O)(=O)c4ccc(CO)cc4)cc1)OCC; CCC(CC)C
    N(C[C@H]([C@H](Cc1ccc(cc1)OCP(=O)(OCC)OC
    C)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=
    O)(=O)c4ccc(cc4)CO; CCO[P](=O)(COc1ccc(C
    [CH](NC(=O)O[CH]2CO[CH]3OCC[CH]23)[CH](O
    )CN(CC(CC)CC)[S](=O)(=O)c4ccc(CO)cc4)cc1
    )OCC; C(C(NC(OC1C2C(OC1)OCC2)=O)Cc3ccc(O
    CP(OCC)(OCC)=O)cc3)(CN(CC(CC)CC)S(c4ccc(
    cc4)CO)(=O)=O)O; CCC(CC)CN(CC(C(Cc1ccc(c
    c1)OCP(=O)(OCC)OCC)NC(=O)OC2COC3C2CCO3)O
    )S(=O)(=O)c4ccc(cc4)CO    		 diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    43495
    XVZ    		 12 C16 H19 F2 N3 InChI=1S/C16H19F2N3/c1-10
    -6-13(21-15(20)7-10)3-2-1
    2-8-11(4-5-19)9-14(17)16(
    12)18/h6-9H,2-5,19H2,1H3,
    (H2,20,21);
    OQUWRANPJSGUGT-UHFFFAOYSA-N    		 Cc1cc(CCc2cc(CCN)cc(F)c2F)nc(N)c1; Cc1cc
    (nc(c1)N)CCc2cc(cc(c2F)F)CCN; Cc1cc(N)nc
    (CCc2cc(CCN)cc(F)c2F)c1    		 6-{2-[5-(2-aminoethyl)-2,3-difluorophenyl]ethyl}-4-methylpyridin-2-amine
    43496
    XW1
    ZINC000098209621    		 0 C9 H17 N O4 InChI=1S/C9H17NO4/c1-2-14
    -8(11)6-4-3-5-7(10)9(12)1
    3/h7H,2-6,10H2,1H3,(H,12,
    13)/t7-/m0/s1;
    WDZFOWSMJZWELQ-ZETCQYMHSA-N    		 CCOC(=O)CCCC[C@@H](C(=O)O)N; CCOC(=O)CCC
    CC(C(=O)O)N; CCOC(=O)CCCC[CH](N)C(O)=O;
    CCOC(=O)CCCC[C@H](N)C(O)=O; O=C(OCC)CCCC
    C(C(=O)O)N    		 (2S)-2-amino-7-ethoxy-7-oxoheptanoic acid
    43497
    XW2    		 1 C18 H17 F6 N5 O2 InChI=1S/C18H17F6N5O2/c1-
    9(30)29-4-2-10(3-5-29)14-
    15(16(31)28-26-14)27-25-1
    3-7-11(17(19,20)21)6-12(8
    -13)18(22,23)24/h6-8,10H,
    2-5H2,1H3,(H2,26,28,31)/b
    27-25+;
    FTZTXTWTLRLQHR-IMVLJIQESA-N    		 CC(=O)N1CCC(CC1)C2=C(C(=O)NN2)N=Nc3cc(cc
    (c3)C(F)(F)F)C(F)(F)F; FC(F)(F)c1cc(cc(c
    1)C(F)(F)F)/N=N/C=1C(=O)NNC=1C1CCN(CC1)C
    (C)=O; CC(=O)N1CCC(CC1)C2=C(C(=O)NN2)/N=
    N/c3cc(cc(c3)C(F)(F)F)C(F)(F)F; CC(=O)N1
    CCC(CC1)C2=C(N=Nc3cc(cc(c3)C(F)(F)F)C(F)
    (F)F)C(=O)NN2    		 5-(1-acetylpiperidin-4-yl)-4-{(E)-[3,5-bis(trifluoromethyl)phenyl]diazenyl}-1,2-dihydro-3H-pyrazol-3-one
    43498
    XW3    		 4 C24 H22 Cl F N6 O3 InChI=1S/C24H22ClFN6O3/c1
    -28-24-30-9-14-7-17(16-5-
    4-13(8-18(16)25)21-19(26)
    3-2-6-29-21)23(33)32(22(1
    4)31-24)10-20-34-11-15(27
    )12-35-20/h2-9,15,20H,10-
    12,27H2,1H3,(H,28,30,31)/
    t15-,20-;
    QKNBRNSGPNCARD-SGNKCFNYSA-N    		 CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2
    n1)c4ccc(cc4Cl)c5ncccc5F; CNc1ncc2c(n1)N
    (C(=O)C(=C2)c3ccc(cc3Cl)c4c(cccn4)F)CC5O
    CC(CO5)N; CNc1ncc2C=C(C(=O)N(C[C@H]3OC[C
    @H](N)CO3)c2n1)c4ccc(cc4Cl)c5ncccc5F    		 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
    43499
    XW4    		 4 C35 H51 N2 O13 P S InChI=1S/C35H51N2O13PS/c1
    -5-24(6-2)19-37(52(41,42)
    27-13-14-31-32(18-27)46-2
    2-45-31)20-30(38)29(36-35
    (39)50-33-21-44-34-28(33)
    15-16-43-34)17-25-9-11-26
    (12-10-25)47-23-51(40,48-
    7-3)49-8-4/h9-14,18,24,28
    -30,33-34,38H,5-8,15-17,1
    9-23H2,1-4H3,(H,36,39)/t2
    8-,29-,30+,33-,34+/m0/s1;
    AVQWBQCLPXUUEF-VTHVVLAZSA-N    		 CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[
    CH]3OCC[CH]23)[CH](O)CN(CC(CC)CC)[S](=O)
    (=O)c4ccc5OCOc5c4)cc1)OCC; CCC(CC)CN(CC(
    C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)OC2CO
    C3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)OCO5; CCC
    (CC)CN(C[C@H]([C@H](Cc1ccc(cc1)OCP(=O)(O
    CC)OCC)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)
    O)S(=O)(=O)c4ccc5c(c4)OCO5; C(C(Cc1ccc(c
    c1)OCP(OCC)(OCC)=O)NC(=O)OC2COC3C2CCO3)(
    CN(CC(CC)CC)S(c4cc5c(cc4)OCO5)(=O)=O)O;
    CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2C
    O[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(CC)CC)[
    S](=O)(=O)c4ccc5OCOc5c4)cc1)OCC    		 diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    43500
    XW5    		 10 C18 H23 F2 N3 O InChI=1S/C18H23F2N3O/c1-2
    3(2)7-6-12-8-13(18(20)16(
    19)9-12)4-5-14-10-15(24-3
    )11-17(21)22-14/h8-11H,4-
    7H2,1-3H3,(H2,21,22);
    MITAAJQUUVCYOR-UHFFFAOYSA-N    		 CN(C)CCc1cc(c(c(c1)F)F)CCc2cc(cc(n2)N)OC
    ; COc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1
    ; COc1cc(N)nc(CCc2cc(CCN(C)C)cc(F)c2F)c1    		 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methoxypyridin-2-amine
    43501
    XW6    		 1 C25 H24 Cl2 N6 O2 S InChI=1S/C25H24Cl2N6O2S/c
    1-30(14-17-2-4-20(26)21(2
    7)12-17)23(34)15-33-16-29
    -22-5-3-18(13-19(22)24(33
    )35)31-7-9-32(10-8-31)25-
    28-6-11-36-25/h2-6,11-13,
    16H,7-10,14-15H2,1H3;
    RXRCJIGRRNJYRH-UHFFFAOYSA-N    		 CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN2C=Nc3ccc(cc
    3C2=O)N4CCN(CC4)c5sccn5; Clc1ccc(cc1Cl)C
    N(C)C(=O)CN1C=Nc2ccc(cc2C1=O)N1CCN(CC1)c
    1nccs1; CN(Cc1ccc(c(c1)Cl)Cl)C(=O)CN2C=N
    c3ccc(cc3C2=O)N4CCN(CC4)c5nccs5    		 N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-{4-oxo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-3(4H)-yl}acetamide
    43502
    XW7    		 1 C24 H38 N2 O4 InChI=1S/C24H38N2O4/c1-14
    (2)9-17-13-26-8-7-16-10-2
    1(28-5)22(29-6)11-18(16)1
    9(26)12-20(17)30-24(27)23
    (25)15(3)4/h10-11,14-15,1
    7,19-20,23H,7-9,12-13,25H
    2,1-6H3/t17-,19-,20-,23+/
    m1/s1;
    GEJDGVNQKABXKG-CFKGEZKQSA-N    		 COc1cc2CCN3C[CH](CC(C)C)[CH](C[CH]3c2cc1
    OC)OC(=O)[CH](N)C(C)C; CC(C)C[C@@H]1CN2C
    Cc3cc(c(cc3[C@H]2C[C@H]1OC(=O)[C@H](C(C)
    C)N)OC)OC; COc1cc2CCN3C[C@@H](CC(C)C)[C@
    @H](C[C@@H]3c2cc1OC)OC(=O)[C@@H](N)C(C)C
    ; CC(C)CC1CN2CCc3cc(c(cc3C2CC1OC(=O)C(C(
    C)C)N)OC)OC    		 valbenazine;
    [(2~{R},3~{R},11~{b}~{R})-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl] (2~{S})-2-azanyl-3-methyl-butanoate
    43503
    XW9    		 1 C28 H33 N5 O6 InChI=1S/C28H33N5O6/c34-2
    6-22-3-6-31(15-24(22)39-3
    0-26)28(36)33-13-20-11-32
    (12-21(20)14-33)27(35)19-
    9-23(18-1-2-18)29-25(10-1
    9)38-16-17-4-7-37-8-5-17/
    h9-10,17-18H,1-8,11-16H2,
    (H,30,34);
    IFTRMTXDKJQHOD-UHFFFAOYSA-N    		 O=C(c1cc(nc(OCC2CCOCC2)c1)C1CC1)N1CC=2CN
    (CC=2C1)C(=O)N1Cc2onc(O)c2CC1; Oc1noc2CN
    (CCc12)C(=O)N3CC4=C(C3)CN(C4)C(=O)c5cc(O
    CC6CCOCC6)nc(c5)C7CC7; c1c(cc(nc1C2CC2)O
    CC3CCOCC3)C(=O)N4CC5=C(C4)CN(C5)C(=O)N6C
    Cc7c(onc7O)C6    		 [5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](3-hydroxy-4,7-dihydro[1,2]oxazolo[5,4-c]pyridin-6(5H)-yl)methanone
    43504
    XWA    		 3 C32 H37 N7 O3 InChI=1S/C32H37N7O3/c1-22
    -7-6-8-23(2)31(22)36-32(4
    0)39(27-14-13-26(41-4)19-
    28(27)42-5)30-20-29(33-21
    -34-30)35-24-9-11-25(12-1
    0-24)38-17-15-37(3)16-18-
    38/h6-14,19-21H,15-18H2,1
    -5H3,(H,36,40)(H,33,34,35
    );
    UYUHRKLITDJEHB-UHFFFAOYSA-N    		 COc1ccc(N(C(=O)Nc2c(C)cccc2C)c3cc(Nc4ccc
    (cc4)N5CCN(C)CC5)ncn3)c(OC)c1; Cc1cccc(c
    1NC(=O)N(c2ccc(cc2OC)OC)c3cc(ncn3)Nc4ccc
    (cc4)N5CCN(CC5)C)C    		 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-1-[6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]urea
    43505
    XWC    		 1 C16 H20 N4 O3 InChI=1S/C16H20N4O3/c1-20
    -14(18-19-16(20)21)11-8-1
    3(10-2-3-10)15(17-9-11)23
    -12-4-6-22-7-5-12/h8-10,1
    2H,2-7H2,1H3,(H,19,21);
    YMMCKZHUBMTWTN-UHFFFAOYSA-N    		 CN1C(=O)NN=C1c2cnc(OC3CCOCC3)c(c2)C4CC4;
    O=C1NN=C(N1C)c1cc(c(nc1)OC1CCOCC1)C1CC1
    ; CN1C(=NNC1=O)c2cc(c(nc2)OC3CCOCC3)C4CC
    4    		 (5M)-5-{5-cyclopropyl-6-[(oxan-4-yl)oxy]pyridin-3-yl}-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
    43506
    XWD    		 1 ? InChI=1S/C21H17F2N5O2/c22
    -13-3-5-14(6-4-13)28-9-1-
    2-12(10-18(28)29)21-25-20
    (27-30-21)15-7-8-17(23)16
    -11-24-26-19(15)16/h3-8,1
    1-12H,1-2,9-10H2,(H,24,26
    )/t12-/m1/s1;
    BKJFYBNBUSLPGV-GFCCVEGCSA-N    		 Fc1ccc(cc1)N2CCC[CH](CC2=O)c3onc(n3)c4cc
    c(F)c5c[nH]nc45; Fc1ccc(cc1)N2CCC[C@H](C
    C2=O)c3onc(n3)c4ccc(F)c5c[nH]nc45; c1cc(
    ccc1N2CCCC(CC2=O)c3nc(no3)c4ccc(c5c4n[nH
    ]c5)F)F    		 4-[3-(4-fluoranyl-2~{H}-indazol-7-yl)-1,2,4-oxadiazol-5-yl]-1-(4-fluorophenyl)azepan-2-one
    43507
    XWF    		 1 C18 H24 N4 O2 InChI=1S/C18H24N4O2/c1-11
    (2)22-16(20-21-17(22)23)1
    0-24-15-7-12(3)13(9-19)8-
    14(15)18(4,5)6/h7-8,11H,1
    0H2,1-6H3,(H,21,23);
    GKEHAUWILITGHM-UHFFFAOYSA-N    		 Cc1cc(c(cc1C#N)C(C)(C)C)OCC2=NNC(=O)N2C(
    C)C; CC(C)(C)c1cc(C#N)c(C)cc1OCC1=NNC(=O
    )N1C(C)C; CC(C)N1C(=O)NN=C1COc2cc(C)c(cc
    2C(C)(C)C)C#N    		 5-tert-butyl-2-methyl-4-{[5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}benzonitrile
    43508
    XWG
    CHEMBL5266057
    ZINC000098209622    		 1 C25 H32 Cl N4 O4 S InChI=1S/C25H32ClN4O4S/c2
    6-20-7-6-19(35-20)18-15-1
    6(27-34-18)23-22-21(17-5-
    3-8-28(17)23)24(32)29(25(
    22)33)9-4-12-30(13-14-31)
    10-1-2-11-30/h6-7,15,17,2
    1-23,31H,1-5,8-14H2/q+1/t
    17-,21-,22-,23-/m0/s1;
    NGWQPUFWVMNLQW-ZMVGRULKSA-N    		 c1cc(sc1c2cc(no2)[C@H]3[C@@H]4[C@H]([C@H
    ]5[N@@]3CCC5)C(=O)N(C4=O)CCC[N+]6(CCCC6)
    CCO)Cl; c1cc(sc1c2cc(no2)C3C4C(C5N3CCC5)
    C(=O)N(C4=O)CCC[N+]6(CCCC6)CCO)Cl; OCC[N
    +]1(CCCC1)CCCN2C(=O)[C@H]3[C@@H]4CCCN4[C
    @H]([C@H]3C2=O)c5cc(on5)c6sc(Cl)cc6; OCC
    [N+]1(CCCC1)CCCN2C(=O)[CH]3[CH]4CCCN4[CH
    ]([CH]3C2=O)c5cc(on5)c6sc(Cl)cc6    		 (3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,2-OXAZOL-3-YL]-2-[3-[1-(2-HYDROXYETHYL)PYRROLIDIN-1-IUM-1-YL]PROPYL]-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZINE-1,3-DIONE
    43509
    XWH    		 1 C9 H6 F3 N3 InChI=1S/C9H6F3N3/c10-9(1
    1,12)8-5-7(14-15-8)6-1-3-
    13-4-2-6/h1-5H,(H,14,15);
    NBMPNCPZAYFDRU-UHFFFAOYSA-N    		 FC(F)(F)c1cc([nH]n1)c2ccncc2; FC(F)(F)c1
    cc([NH]n1)c1ccncc1; c1cnccc1c2cc(n[nH]2)
    C(F)(F)F    		 4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyridine
    43510
    XWJ    		 7 C25 H25 N5 O2 InChI=1S/C25H25N5O2/c1-14
    -5-8-19(13-22(14)27-16(3)
    31)28-25(32)17-6-10-23-21
    (12-17)24(29-30(23)4)20-9
    -7-18(26)11-15(20)2/h5-13
    H,26H2,1-4H3,(H,27,31)(H,
    28,32);
    VDECLLOCJJYNOL-UHFFFAOYSA-N    		 Cc1ccc(cc1NC(=O)C)NC(=O)c2ccc3c(c2)c(nn3
    C)c4ccc(cc4C)N; Cn1nc(c2ccc(N)cc2C)c3cc(
    ccc13)C(=O)Nc4ccc(C)c(NC(C)=O)c4; Cc1c(N
    C(C)=O)cc(cc1)NC(=O)c4ccc2c(c(nn2C)c3ccc
    (cc3C)N)c4    		 N-[3-(acetylamino)-4-methylphenyl]-3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-carboxamide
    43511
    XWK    		 1 C25 H25 Cl N6 O3 InChI=1S/C25H25ClN6O3/c1-
    17(33)30-7-9-31(10-8-30)2
    0-5-6-23-21(12-20)25(35)3
    2(16-28-23)15-24(34)29(2)
    14-18-3-4-19(13-27)22(26)
    11-18/h3-6,11-12,16H,7-10
    ,14-15H2,1-2H3;
    GLALTMTYDCCMKH-UHFFFAOYSA-N    		 O=C(C)N1CCN(CC1)c1cc2C(=O)N(CC(=O)N(C)Cc
    3ccc(C#N)c(Cl)c3)C=Nc2cc1; CC(=O)N1CCN(C
    C1)c2ccc3c(c2)C(=O)N(C=N3)CC(=O)N(C)Cc4c
    cc(c(c4)Cl)C#N; CN(Cc1ccc(C#N)c(Cl)c1)C(
    =O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C(C)=O    		 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]-N-[(3-chloro-4-cyanophenyl)methyl]-N-methylacetamide
    43512
    XWN    		 1 C23 H16 Cl F N4 O2 InChI=1S/C23H16ClFN4O2/c2
    4-19-9-23(30-12-22-16-5-6
    -27-11-21(16)28-29-22)18(
    7-13(19)10-26)17-8-15(3-4
    -20(17)25)31-14-1-2-14/h3
    -9,11,14H,1-2,12H2,(H,28,
    29);
    KMNVGIIBWLMMJL-UHFFFAOYSA-N    		 Fc1ccc(OC2CC2)cc1c3cc(C#N)c(Cl)cc3OCc4n[
    nH]c5cnccc45; Fc1ccc(OC2CC2)cc1c1cc(C#N)
    c(Cl)cc1OCc1n[NH]c2cnccc21; c1cc(c(cc1OC
    2CC2)c3cc(c(cc3OCc4c5ccncc5[nH]n4)Cl)C#N
    )F    		 (1P)-4-chloro-5'-(cyclopropyloxy)-2'-fluoro-6-[(1H-pyrazolo[3,4-c]pyridin-3-yl)methoxy][1,1'-biphenyl]-3-carbonitrile
    43513
    XWO    		 1 C28 H34 N6 O2 InChI=1S/C28H34N6O2/c1-19
    -7-8-26(36-10-9-32(3)4)14
    -27(19)28(35)31-20(2)21-1
    1-22(24-15-29-33(5)17-24)
    13-23(12-21)25-16-30-34(6
    )18-25/h7-8,11-18,20H,9-1
    0H2,1-6H3,(H,31,35);
    ZWNUSPRNDHICDG-UHFFFAOYSA-N    		 C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(
    c2)c3cnn(C)c3)c4cnn(C)c4; Cn1cc(cn1)c1cc
    (cc(c1)c1cn(C)nc1)C(C)NC(=O)c1cc(OCCN(C)
    C)ccc1C; Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)
    c3cnn(c3)C)c4cnn(c4)C)OCCN(C)C; C[C@@H](
    NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3c
    nn(C)c3)c4cnn(C)c4; Cc1ccc(cc1C(=O)N[C@H
    ](C)c2cc(cc(c2)c3cnn(c3)C)c4cnn(c4)C)OCC
    N(C)C    		 N-{(1R)-1-[(3M,5P)-3,5-bis(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
    43514
    XWP    		 3 C32 H30 N6 O3 InChI=1S/C32H30N6O3/c1-18
    -5-12-24(17-27(18)36-31(4
    0)21-8-6-20(7-9-21)30(39)
    34-3)35-32(41)22-10-14-28
    -26(16-22)29(37-38(28)4)2
    5-13-11-23(33)15-19(25)2/
    h5-17H,33H2,1-4H3,(H,34,3
    9)(H,35,41)(H,36,40);
    QMIQDDJVGIKUJA-UHFFFAOYSA-N    		 Cc1ccc(cc1NC(=O)c2ccc(cc2)C(=O)NC)NC(=O)
    c3ccc4c(c3)c(nn4C)c5ccc(cc5C)N; CNC(=O)c
    1ccc(cc1)C(=O)Nc2cc(NC(=O)c3ccc4n(C)nc(c
    5ccc(N)cc5C)c4c3)ccc2C; CNC(c1ccc(cc1)C(
    Nc2cc(ccc2C)NC(c5ccc4c(c(c3ccc(cc3C)N)nn
    4C)c5)=O)=O)=O    		 N~1~-(5-{[3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-carbonyl]amino}-2-methylphenyl)-N~4~-methylbenzene-1,4-dicarboxamide
    43515
    XWR    		 1 C14 H16 Cl2 N2 O2 InChI=1S/C14H16Cl2N2O2/c1
    5-12-1-9(2-13(16)3-12)8-2
    0-14(19)18-6-10-4-17-5-11
    (10)7-18/h1-3,10-11,17H,4
    -8H2/t10-,11+;
    WGVNKNWOMFNQFI-PHIMTYICSA-N    		 Clc1cc(Cl)cc(COC(=O)N2C[CH]3CNC[CH]3C2)c
    1; Clc1cc(cc(Cl)c1)COC(=O)N1CC2CNCC2C1;
    c1c(cc(cc1Cl)Cl)COC(=O)N2C[C@H]3CNC[C@H]
    3C2; c1c(cc(cc1Cl)Cl)COC(=O)N2CC3CNCC3C2
    ; Clc1cc(Cl)cc(COC(=O)N2C[C@H]3CNC[C@H]3
    C2)c1    		 (3,5-dichlorophenyl)methyl (3aR,6aS)-hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
    43516
    XWS    		 1 C10 H14 N2 O2 InChI=1S/C10H14N2O2/c13-9
    -6-7-12(10(14)11-9)8-4-2-
    1-3-5-8/h1-5,9-11,13-14H,
    6-7H2/t9-,10-/m1/s1;
    OYDNXLZZNODBTK-NXEZZACHSA-N    		 O[CH]1CCN([CH](O)N1)c2ccccc2; c1ccc(cc1)
    N2CCC(NC2O)O; O[C@@H]1CCN([C@H](O)N1)c2c
    cccc2; c1ccc(cc1)N2CC[C@H](N[C@H]2O)O; N
    1(CCC(NC1O)O)c2ccccc2    		 (2R,4R)-1-phenylhexahydropyrimidine-2,4-diol
    43517
    XWV    		 1 C22 H25 N5 O2 S InChI=1S/C22H25N5O2S/c1-1
    5-14-29-11-10-27(15)20-12
    -19(22(7-8-22)30(2,23)28)
    25-21(26-20)18-5-3-4-16-1
    3-24-9-6-17(16)18/h3-6,9,
    12-13,15,23H,7-8,10-11,14
    H2,1-2H3/t15-,30-/m1/s1;
    QKKJIBZPNHULHG-DHMKHTPVSA-N    		 C[CH]1COCCN1c2cc(nc(n2)c3cccc4cnccc34)C5
    (CC5)[S](C)(=N)=O; C1(N(CCOC1)c5cc(C2(CC
    2)S(C)(=N)=O)nc(c4cccc3c4ccnc3)n5)C; C[C
    @@H]1COCCN1c2cc(nc(n2)c3cccc4cnccc34)C5(
    CC5)[S@](C)(=N)=O; CC1COCCN1c2cc(nc(n2)c
    3cccc4c3ccnc4)C5(CC5)S(=N)(=O)C; C[C@@H]
    1COCCN1c2cc(nc(n2)c3cccc4c3ccnc4)C5(CC5)
    [S@](=N)(=O)C    		 5-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}isoquinoline
    43518
    XWW
    ZINC000095920540    		 2 C17 H21 F N10 O InChI=1S/C17H21FN10O/c1-1
    1(14-19-7-12(18)8-20-14)2
    2-15-24-16(23-13-9-27(2)1
    0-21-13)26-17(25-15)28-3-
    5-29-6-4-28/h7-11H,3-6H2,
    1-2H3,(H2,22,23,24,25,26)
    /t11-/m0/s1;
    TYCLYNVNWNBCRU-NSHDSACASA-N    		 C[CH](Nc1nc(Nc2cn(C)cn2)nc(n1)N3CCOCC3)c
    4ncc(F)cn4; Fc1cnc(nc1)C(Nc2nc(nc(n2)Nc3
    ncn(c3)C)N4CCOCC4)C; C[C@@H](c1ncc(cn1)F
    )Nc2nc(nc(n2)N3CCOCC3)Nc4cn(cn4)C; CC(c1
    ncc(cn1)F)Nc2nc(nc(n2)N3CCOCC3)Nc4cn(cn4
    )C; C[C@H](Nc1nc(Nc2cn(C)cn2)nc(n1)N3CCO
    CC3)c4ncc(F)cn4    		 N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-n4-(1-methylimidazol-4-yl)-6-morpholino-1,3,5-triazine-2,4-diamine
    43519
    XWX    		 1 C17 H17 Cl N4 O3 InChI=1S/C17H17ClN4O3/c1-
    10-7-14(25-9-15-20-21-17(
    23)22(15)2)12(8-13(10)18)
    11-5-4-6-19-16(11)24-3/h4
    -8H,9H2,1-3H3,(H,21,23);
    VRWZUAIGDKFRPU-UHFFFAOYSA-N    		 COc1ncccc1c1cc(Cl)c(C)cc1OCC1=NNC(=O)N1C
    ; Cc1cc(c(cc1Cl)c2cccnc2OC)OCC3=NNC(=O)N
    3C; COc1ncccc1c2cc(Cl)c(C)cc2OCC3=NNC(=O
    )N3C    		 5-({[(2P)-4-chloro-2-(2-methoxypyridin-3-yl)-5-methylphenyl]oxy}methyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
    43520
    XWY    		 1 C23 H26 N4 O2 S InChI=1S/C23H26N4O2S/c1-1
    6-15-29-13-12-27(16)21-14
    -20(23(10-11-23)30(2,24)2
    8)25-22(26-21)19-9-5-7-17
    -6-3-4-8-18(17)19/h3-9,14
    ,16,24H,10-13,15H2,1-2H3/
    t16-,30-/m1/s1;
    GOXNOBRASUTVOC-XHDOVSQSSA-N    		 CC1COCCN1c2cc(nc(n2)c3cccc4c3cccc4)C5(CC
    5)S(=N)(=O)C; C[CH]1COCCN1c2cc(nc(n2)c3c
    ccc4ccccc34)C5(CC5)[S](C)(=N)=O; C[C@@H]
    1COCCN1c2cc(nc(n2)c3cccc4ccccc34)C5(CC5)
    [S@](C)(=N)=O; C5(N(c4cc(C1(CC1)S(C)(=N)
    =O)nc(c3cccc2c3cccc2)n4)CCOC5)C; C[C@@H]
    1COCCN1c2cc(nc(n2)c3cccc4c3cccc4)C5(CC5)
    [S@](=N)(=O)C    		 (3R)-3-methyl-4-{6-[1-(S-methylsulfonimidoyl)cyclopropyl]-2-(naphthalen-1-yl)pyrimidin-4-yl}morpholine
    43521
    XWZ    		 2 C5 H5 Br N2 InChI=1S/C5H5BrN2/c6-4-1-
    5(7)3-8-2-4/h1-3H,7H2;
    MDQXGHBCDCOOSM-UHFFFAOYSA-N    		 Nc1cncc(Br)c1; c1c(cncc1Br)N 5-bromopyridin-3-amine
    43522
    XX0
    CHEMBL4445668
    ZINC000003885263    		 1 C12 H14 Cl2 N2 O4 S InChI=1S/C12H14Cl2N2O4S/c
    13-8-12(17)15-9-1-2-10(14
    )11(7-9)21(18,19)16-3-5-2
    0-6-4-16/h1-2,7H,3-6,8H2,
    (H,15,17);
    DGQBLXIZLVFBCI-UHFFFAOYSA-N    		 C(C(=O)Nc1ccc(Cl)c(c1)S(=O)(=O)N2CCOCC2)
    Cl; c1cc(c(cc1NC(=O)CCl)S(=O)(=O)N2CCOCC
    2)Cl; ClCC(=O)Nc1ccc(Cl)c(c1)[S](=O)(=O)
    N2CCOCC2    		 2-chloro-N-{4-chloro-3-[(morpholin-4-yl)sulfonyl]phenyl}acetamide
    43523
    XX1
    ZINC000058638948    		 0 C11 H16 N6 O2 InChI=1S/C11H16N6O2/c12-7
    (11(18)19)3-1-2-4-13-9-8-
    10(15-5-14-8)17-6-16-9/h5
    -7H,1-4,12H2,(H,18,19)(H2
    ,13,14,15,16,17)/t7-/m0/s
    1;
    YILGCMSDZVYLCZ-ZETCQYMHSA-N    		 c1[nH]c2c(n1)ncnc2NCCCCC(C(=O)O)N; N[CH]
    (CCCCNc1ncnc2nc[nH]c12)C(O)=O; c1[nH]c2c
    (n1)ncnc2NCCCC[C@@H](C(=O)O)N; O=C(O)C(N
    )CCCCNc1ncnc2ncnc12; N[C@@H](CCCCNc1ncnc
    2nc[nH]c12)C(O)=O    		 N~6~-7H-PURIN-6-YL-L-LYSINE
    43524
    XX2    		 1 C6 H4 N O4 InChI=1S/C6H5NO4/c8-5-2-1
    -4(7(10)11)3-6(5)9/h1-3,6
    ,9H/t6-/m1/s1;
    KJBVYJMPBKCQJZ-ZCFIWIBFSA-N    		 C1=CC(=O)[C](C=C1[N+](=O)[O-])O; O=[N+](
    [O-])C1=CC(O)C(=O)C=C1; O[C]1C=C(C=CC1=O
    )[N+]([O-])=O    		 1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED
    43525
    XX3
    ZINC000058638950    		 2 C6 H5 N O6 InChI=1S/C6H5NO6/c8-5-2-1
    -4(7(10)11)3-6(5,9)13-12/
    h1-3,9,12H/t6-/m0/s1;
    FWUJUIQFDWUIAR-LURJTMIESA-N    		 OO[C@@]1(O)C=C(C=CC1=O)[N+]([O-])=O; C1=
    CC(=O)C(C=C1[N+](=O)[O-])(O)OO; OO[C]1(O
    )C=C(C=CC1=O)[N+]([O-])=O; C1=CC(=O)[C@@
    ](C=C1[N+](=O)[O-])(O)OO; O=[N+]([O-])C1
    =CC(OO)(O)C(=O)C=C1    		 (1S)-1-HYDROPEROXY-1-HYDROXY-2-KETO-5-NITROCYCLOHEXA-3,5-DIENE
    43526
    XX4
    CHEMBL244342
    DB08749
    ZINC000010339589    		 3 C25 H30 N4 O2 InChI=1S/C25H30N4O2/c1-28
    (21-10-6-3-7-11-21)23(30)
    14-15-29-17-20-16-19(12-1
    3-22(20)27-25(29)26)24(31
    )18-8-4-2-5-9-18/h2,4-5,8
    -9,12-13,16,21H,3,6-7,10-
    11,14-15,17H2,1H3,(H2,26,
    27);
    KTRFBFMYAJOXLG-UHFFFAOYSA-N    		 CN(C1CCCCC1)C(=O)CCN2Cc3cc(ccc3N=C2N)C(=
    O)c4ccccc4; O=C(c2ccc1N=C(N(Cc1c2)CCC(=O
    )N(C)C3CCCCC3)N)c4ccccc4    		 3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE
    43527
    XX5
    CHEMBL429844
    DB12271
    ZINC000001549629    		 1 C19 H23 Cl2 N3 O4 InChI=1S/C19H23Cl2N3O4/c1
    -11(2)3-16(18(25)26)23-17
    (19(27)28)7-15-8-22-10-24
    (15)9-12-4-13(20)6-14(21)
    5-12/h4-6,8,10-11,16-17,2
    3H,3,7,9H2,1-2H3,(H,25,26
    )(H,27,28)/t16-,17-/m0/s1;
    NTCCRGGIJNDEAB-IRXDYDNUSA-N    		 CC(C)C[C@@H](C(=O)O)N[C@@H](Cc1cncn1Cc2c
    c(cc(c2)Cl)Cl)C(=O)O; CC(C)CC(C(=O)O)NC(
    Cc1cncn1Cc2cc(cc(c2)Cl)Cl)C(=O)O; CC(C)C
    [CH](N[CH](Cc1cncn1Cc2cc(Cl)cc(Cl)c2)C(O
    )=O)C(O)=O; O=C(O)C(NC(C(=O)O)Cc1cncn1Cc
    2cc(Cl)cc(Cl)c2)CC(C)C; CC(C)C[C@H](N[C@
    @H](Cc1cncn1Cc2cc(Cl)cc(Cl)c2)C(O)=O)C(O
    )=O    		 (S,S)-2-{1-CARBOXY-2-[3-(3,5-DICHLORO-BENZYL)-3H-IMIDAZOL-4-YL]-ETHYLAMINO}-4-METHYL-PENTANOIC ACID;
    MLN-4760
    43528
    XX6
    ZINC000016052580    		 1 C20 H23 N O4 InChI=1S/C20H23NO4/c22-11
    -15(12-23)21-10-16(24)13-
    25-20-9-14-5-1-2-6-17(14)
    18-7-3-4-8-19(18)20/h1-9,
    15-16,21-24H,10-13H2/t16-
    /m1/s1;
    WXMOCMHFWHZBSU-MRXNPFEDSA-N    		 OCC(NCC(O)COc2cc3c(c1c2cccc1)cccc3)CO; c
    1ccc2c(c1)cc(c3c2cccc3)OCC(CNC(CO)CO)O;
    OCC(CO)NC[CH](O)COc1cc2ccccc2c3ccccc13;
    c1ccc2c(c1)cc(c3c2cccc3)OC[C@@H](CNC(CO)
    CO)O; OCC(CO)NC[C@@H](O)COc1cc2ccccc2c3c
    cccc13    		 2-{[(2R)-2-HYDROXY-3-(9-PHENANTHRYLOXY)PROPYL]AMINO}PROPANE-1,3-DIOL;
    (R)-DIHYDROXY-PHENANTHRENOLOL
    43529
    XX7
    ZINC000016052581    		 1 C20 H23 N O4 InChI=1S/C20H23NO4/c22-11
    -15(12-23)21-10-16(24)13-
    25-20-9-14-5-1-2-6-17(14)
    18-7-3-4-8-19(18)20/h1-9,
    15-16,21-24H,10-13H2/t16-
    /m0/s1;
    WXMOCMHFWHZBSU-INIZCTEOSA-N    		 c1ccc2c(c1)cc(c3c2cccc3)OC[C@H](CNC(CO)C
    O)O; OCC(NCC(O)COc2cc3c(c1c2cccc1)cccc3)
    CO; c1ccc2c(c1)cc(c3c2cccc3)OCC(CNC(CO)C
    O)O; OCC(CO)NC[CH](O)COc1cc2ccccc2c3cccc
    c13; OCC(CO)NC[C@H](O)COc1cc2ccccc2c3ccc
    cc13    		 2-{[(2S)-2-HYDROXY-3-(9-PHENANTHRYLOXY)PROPYL]AMINO}PROPANE-1,3-DIOL
    43530
    XX8
    CHEMBL4289524
    ZINC000098209623    		 2 C13 H15 N3 O InChI=1S/C13H15N3O/c1-9-1
    5-7-12(13(14)16-9)6-10-3-
    2-4-11(5-10)8-17/h2-5,7,1
    7H,6,8H2,1H3,(H2,14,15,16
    );
    WCYNVVXZGIHJNV-UHFFFAOYSA-N    		 Cc1ncc(c(n1)N)Cc2cccc(c2)CO; Cc1ncc(Cc2c
    ccc(CO)c2)c(N)n1; n1c(N)c(cnc1C)Cc2cccc(
    c2)CO    		 {3-[(4-amino-2-methylpyrimidin-5-yl)methyl]phenyl}methanol
    43531
    XX9
    CHEMBL5278485
    ZINC000230505814    		 2 C26 H28 Cl2 N2 O2 InChI=1S/C26H28Cl2N2O2/c1
    -26(2,3)20-13-18(11-12-23
    (20)31)30(16-17-9-7-6-8-1
    0-17)25(32)24-21(27)14-19
    (29(4)5)15-22(24)28/h6-15
    ,31H,16H2,1-5H3;
    IDACWMHIKWNAEO-UHFFFAOYSA-N    		 CC(C)(C)c1cc(ccc1O)N(Cc2ccccc2)C(=O)c3c(
    cc(cc3Cl)N(C)C)Cl; O=C(c1c(Cl)cc(cc1Cl)N
    (C)C)N(c2cc(c(O)cc2)C(C)(C)C)Cc3ccccc3;
    CN(C)c1cc(Cl)c(c(Cl)c1)C(=O)N(Cc2ccccc2)
    c3ccc(O)c(c3)C(C)(C)C    		 N-benzyl-N-(3-tert-butyl-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino)benzamide
    43532
    XXA
    ZINC000064746709    		 0 C11 H19 N O3 InChI=1S/C11H19NO3/c1-4-5
    -6-7-8(2)10(13)9(12-3)11(
    14)15/h4-6,8-10,12-13H,1,
    7H2,2-3H3,(H,14,15)/b6-5+
    /t8-,9+,10-/m1/s1;
    NEXZFPQXALQHRJ-RNWMEYJFSA-N    		 O=C(O)C(NC)C(O)C(C/C=C/C=C)C; CC(CC=CC=C
    )C(C(C(=O)O)NC)O; C[C@H](C/C=C/C=C)[C@H]
    ([C@@H](C(=O)O)NC)O; CN[CH]([CH](O)[CH](
    C)CC=CC=C)C(O)=O; CN[C@@H]([C@H](O)[C@H]
    (C)C/C=C/C=C)C(O)=O    		 2,4,5-trideoxy-2-(methylamino)-4-[(2E)-penta-2,4-dien-1-yl]-L-xylonic acid
    43533
    XXB
    ZINC000012357785    		 1 C8 H12 N2 O2 InChI=1S/C8H12N2O2/c1-2-3
    -6-10-7(8(11)12)4-5-9-10/
    h4-5H,2-3,6H2,1H3,(H,11,1
    2);
    GPCNIDIHJOJQFF-UHFFFAOYSA-N    		 CCCCn1nccc1C(O)=O; O=C(O)c1ccnn1CCCC; CC
    CCn1c(ccn1)C(=O)O    		 1-butyl-1H-pyrazole-5-carboxylic acid
    43534
    XXC
    CHEMBL253919
    ZINC000002575483    		 1 C13 H18 O2 InChI=1S/C13H18O2/c14-13(
    15)11-7-2-1-4-8-12-9-5-3-
    6-10-12/h3,5-6,9-10H,1-2,
    4,7-8,11H2,(H,14,15);
    ZVSXKFNTWOIGJI-UHFFFAOYSA-N    		 OC(=O)CCCCCCc1ccccc1; O=C(O)CCCCCCc1cccc
    c1; c1ccc(cc1)CCCCCCC(=O)O    		 7-phenylheptanoic acid
    43535
    XXD
    ZINC000002045369    		 1 C5 H12 O3 InChI=1S/C5H12O3/c6-3-1-2
    -5(8)4-7/h5-8H,1-4H2/t5-/
    m0/s1;
    WEAYWASEBDOLRG-YFKPBYRVSA-N    		 C(C[C@@H](CO)O)CO; C(CC(CO)O)CO; OCCC[CH
    ](O)CO; OCCC[C@H](O)CO; OCCCC(O)CO    		 (2S)-pentane-1,2,5-triol
    43536
    XXE
    ZINC000002456188    		 1 C10 H8 N2 O2 InChI=1S/C10H8N2O2/c13-10
    (14)9-7-8(3-4-11-9)12-5-1
    -2-6-12/h1-7H,(H,13,14);
    WGDPWMLPQRTMBY-UHFFFAOYSA-N    		 O=C(O)c1cc(ccn1)n2cccc2; OC(=O)c1cc(ccn1
    )n2cccc2; c1ccn(c1)c2ccnc(c2)C(=O)O    		 4-(1H-pyrrol-1-yl)pyridine-2-carboxylic acid
    43537
    XXF    		 5 C22 H23 Cl N6 O InChI=1S/C22H23ClN6O/c1-2
    8-7-5-22(6-8-28)13-29(9-1
    0-30-22)21-18-17(16-4-2-3
    -15(11-16)12-24)19(23)27-
    20(18)25-14-26-21/h2-4,11
    ,14H,5-10,13H2,1H3,(H,25,
    26,27);
    ZNRKSAWCBMXCBN-UHFFFAOYSA-N    		 N#Cc1cccc(c1)c1c2c([NH]c1Cl)ncnc2N1CC2(C
    CN(C)CC2)OCC1; CN1CCC2(CC1)CN(CCO2)c3c4c
    (c([nH]c4ncn3)Cl)c5cccc(c5)C#N; CN1CCC2(
    CC1)CN(CCO2)c3ncnc4[nH]c(Cl)c(c5cccc(c5)
    C#N)c34    		 (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
    43538
    XXG
    ZINC000058638952    		 2 C6 H6 O6 S InChI=1S/C6H6O6S/c7-5-2-1
    -4(13(10,11)12)3-6(5,8)9/
    h1-3,8-9H,(H,10,11,12);
    JGCZOYLBGVHOFP-UHFFFAOYSA-N    		 C1=CC(=O)C(C=C1S(=O)(=O)O)(O)O; OC1(O)C=
    C(C=CC1=O)[S](O)(=O)=O; O=S(=O)(O)C1=CC(
    O)(O)C(=O)C=C1    		 3,3-dihydroxy-4-oxocyclohexa-1,5-diene-1-sulfonic acid;
    1,1-dihydroxy-2-keto-5-sulfonyl-cyclohexa-3,5-diene
    43539
    XXH
    CHEMBL164236
    ZINC000000164513    		 8 C7 H5 N O3 InChI=1S/C7H5NO3/c9-5-6-1
    -3-7(4-2-6)8(10)11/h1-5H;
    BXRFQSNOROATLV-UHFFFAOYSA-N    		 O=[N+]([O-])c1ccc(C=O)cc1; c1cc(ccc1C=O)
    [N+](=O)[O-]; [O-][N+](=O)c1ccc(C=O)cc1    		 4-nitrobenzaldehyde
    43540
    XXI    		 1 C26 H26 Cl N5 O3 InChI=1S/C26H26ClN5O3/c1-
    17(33)31-9-7-19(8-10-31)2
    0-5-6-24-22(12-20)26(35)3
    2(16-29-24)15-25(34)30(2)
    14-18-3-4-21(13-28)23(27)
    11-18/h3-6,11-12,16,19H,7
    -10,14-15H2,1-2H3;
    NOCAIBYMDMOXIX-UHFFFAOYSA-N    		 CC(=O)N1CCC(CC1)c2ccc3c(c2)C(=O)N(C=N3)C
    C(=O)N(C)Cc4ccc(c(c4)Cl)C#N; O=C(C)N1CCC
    (CC1)c1ccc2N=CN(CC(=O)N(C)Cc3ccc(C#N)c(C
    l)c3)C(=O)c2c1; CN(Cc1ccc(C#N)c(Cl)c1)C(
    =O)CN2C=Nc3ccc(cc3C2=O)C4CCN(CC4)C(C)=O    		 2-[6-(1-acetylpiperidin-4-yl)-4-oxoquinazolin-3(4H)-yl]-N-[(3-chloro-4-cyanophenyl)methyl]-N-methylacetamide
    43541
    XXJ
    ZINC000263620469    		 2 C24 H20 F2 N4 O5 S InChI=1S/C24H20F2N4O5S/c2
    5-16-7-6-15(19(26)11-16)1
    3-29-23(31)20-21(27)18-10
    -14(12-28-22(18)30(33)24(
    20)32)8-9-36(34,35)17-4-2
    -1-3-5-17/h1-7,10-12,33H,
    8-9,13,27H2,(H,29,31);
    GNATXMRYUGEZME-UHFFFAOYSA-N    		 NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc
    (CC[S](=O)(=O)c4ccccc4)cc13; c1ccc(cc1)S
    (=O)(=O)CCc2cc3c(nc2)N(C(=O)C(=C3N)C(=O)
    NCc4ccc(cc4F)F)O    		 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide
    43542
    XXK
    CHEMBL3109185
    ZINC000095920801    		 1 C19 H17 N5 O3 InChI=1S/C19H17N5O3/c20-1
    2-8-11(9-13(25)10-12)17-2
    2-15-14-2-1-3-21-19(14)27
    -16(15)18(23-17)24-4-6-26
    -7-5-24/h1-3,8-10,25H,4-7
    ,20H2;
    GLRIVBFMSWURTM-UHFFFAOYSA-N    		 c1cc2c3c(c(nc(n3)c4cc(cc(c4)O)N)N5CCOCC5
    )oc2nc1; Nc1cc(O)cc(c1)c2nc(N3CCOCC3)c4o
    c5ncccc5c4n2; n1c(nc3c4cccnc4oc3c1N2CCOC
    C2)c5cc(N)cc(O)c5    		 3-amino-5-[4-(morpholin-4-yl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol
    43543
    XXL
    ZINC000004475795    		 2 C12 H13 N O4 InChI=1S/C12H13NO4/c1-2-1
    6-12(15)7-13-9-5-3-4-6-10
    (9)17-8-11(13)14/h3-6H,2,
    7-8H2,1H3;
    PNKJMWWGWBCNQL-UHFFFAOYSA-N    		 CCOC(=O)CN1c2ccccc2OCC1=O; O=C(OCC)CN1c2
    c(OCC1=O)cccc2; CCOC(=O)CN1C(=O)COc2cccc
    c12    		 ethyl (3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate
    43544
    XXM
    ZINC000014854290    		 1 C5 H10 O5 InChI=1S/C5H10O5/c6-1-5(9
    )2-10-4(8)3(5)7/h3-4,6-9H
    ,1-2H2/t3-,4-,5+/m0/s1;
    ASNHGEVAWNWCRQ-VAYJURFESA-N    		 C1[C@@]([C@H]([C@H](O1)O)O)(CO)O; OCC1(C
    (C(OC1)O)O)O; OC[C]1(O)CO[CH](O)[CH]1O;
    OC[C@@]1(O)CO[C@H](O)[C@@H]1O; C1C(C(C(O
    1)O)O)(CO)O    		 3-C-(hydroxylmethyl)-alpha-D-erythrofuranose;
    alpha-D-apiose;
    3-C-(hydroxylmethyl)-alpha-D-erythrose;
    3-C-(hydroxylmethyl)-D-erythrose;
    3-C-(hydroxylmethyl)-erythrose;
    (2S,3R,4R)-4-(hydroxymethyl)oxolane-2,3,4-triol
    43545
    XXN    		 3 C8 H5 Cl2 N O2 InChI=1S/C8H5Cl2NO2/c9-3-
    1-2-4(10)6-5(3)7(12)8(13)
    11-6/h1-2,7,12H,(H,11,13)
    /t7-/m0/s1;
    JSUBYQLEJVQEIU-ZETCQYMHSA-N    		 O[C@@H]1C(=O)Nc2c(Cl)ccc(Cl)c12; O[CH]1C
    (=O)Nc2c(Cl)ccc(Cl)c12; c1cc(c2c(c1Cl)C(
    C(=O)N2)O)Cl; c1cc(c2c(c1Cl)[C@@H](C(=O)
    N2)O)Cl; Clc1ccc(Cl)c2c1NC(=O)C2O    		 (3S)-4,7-dichloro-3-hydroxy-1,3-dihydro-2H-indol-2-one
    43546
    XXO
    CHEMBL3613316
    ZINC000020357746    		 1 C10 H7 N O3 InChI=1S/C10H7NO3/c12-10(
    13)7-3-4-11-8(6-7)9-2-1-5
    -14-9/h1-6H,(H,12,13);
    RDJBDQGUVODXPZ-UHFFFAOYSA-N    		 c1cc(oc1)c2cc(ccn2)C(=O)O; c2(c1nccc(c1)
    C(O)=O)ccco2; OC(=O)c1ccnc(c1)c2occc2    		 2-(furan-2-yl)pyridine-4-carboxylic acid
    43547
    XXP
    ZINC000034951246    		 1 C6 H5 N O6 InChI=1S/C6H5NO6/c8-3-4(7
    (12)13)1-2-5(9)6(10)11/h1
    -3,8H,(H,10,11)/b2-1-,4-3
    +;
    UDOBAQIWFWMQMT-BXTBVDPRSA-N    		 C(=CC(=O)C(=O)O)C(=CO)[N+](=O)[O-]; [O-]
    [N+](=O)C(/C=C\C(=O)C(=O)O)=C/O; OC=C(C=
    CC(=O)C(O)=O)[N+]([O-])=O; O\C=C(/C=C\C(
    =O)C(O)=O)[N+]([O-])=O; C(=C/C(=O)C(=O)O
    )/C(=C\O)/[N+](=O)[O-]    		 2-KETO,5-NITRO,6-HYDROXY-3,5-HEXADIENOIC ACID
    43548
    XXQ
    CHEMBL4297455
    DB15121
    ZINC000113653985    		 3 C17 H10 F3 N5 O3 S InChI=1S/C17H10F3N5O3S/c1
    8-17(19,20)8-1-2-11-9(5-8
    )23-12(29-11)7-25-16(28)1
    5-14(21-3-4-22-15)10(24-2
    5)6-13(26)27/h1-5H,6-7H2,
    (H,26,27);
    YRGPAXAVTDMKDK-UHFFFAOYSA-N    		 c1cc2c(cc1C(F)(F)F)nc(s2)CN3C(=O)c4c(ncc
    n4)C(=N3)CC(=O)O; O=C(O)CC1=NN(Cc2nc3cc(
    ccc3s2)C(F)(F)F)C(=O)c2nccnc21; OC(=O)CC
    1=NN(Cc2sc3ccc(cc3n2)C(F)(F)F)C(=O)c4ncc
    nc14    		 (8-oxo-7-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl)acetic acid
    43549
    XXR
    ZINC000001532676    		 7 C6 H12 O5 InChI=1S/C6H12O5/c1-2-3(7
    )4(8)5(9)6(10)11-2/h2-10H
    ,1H3/t2-,3-,4+,5+,6+/m1/s
    1;
    SHZGCJCMOBCMKK-PQMKYFCFSA-N    		 C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O
    )O)O; OC1C(O)C(OC(O)C1O)C; C[C@H]1O[C@H]
    (O)[C@@H](O)[C@@H](O)[C@@H]1O; CC1C(C(C(
    C(O1)O)O)O)O; C[CH]1O[CH](O)[CH](O)[CH](
    O)[CH]1O    		 alpha-D-rhamnopyranose;
    alpha-D-rhamnose;
    6-deoxy-alpha-D-mannopyranose;
    D-rhamnose;
    rhamnose
    43550
    XXS    		 1 C20 H24 N6 O2 S InChI=1S/C20H24N6O2S/c1-1
    3-12-28-9-8-26(13)18-10-1
    7(20(6-7-20)29(2,21)27)23
    -19(24-18)14-4-3-5-16-15(
    14)11-22-25-16/h3-5,10-11
    ,13,21H,6-9,12H2,1-2H3,(H
    ,22,25)/t13-,29-/m1/s1;
    RGWFSUWYUBMWFI-JYCIKRDWSA-N    		 CC1COCCN1c2cc(nc(n2)c3cccc4c3cn[nH]4)C5(
    CC5)S(=N)(=O)C; C[C@@H]1COCCN1c2cc(nc(n2
    )c3cccc4c3cn[nH]4)C5(CC5)[S@](=N)(=O)C;
    C[CH]1COCCN1c2cc(nc(n2)c3cccc4[nH]ncc34)
    C5(CC5)[S](C)(=N)=O; C1(C)COCCN1c5cc(C2(
    S(C)(=N)=O)CC2)nc(c4cccc3c4cnn3)n5; C[C@
    @H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ncc34)C5
    (CC5)[S@](C)(=N)=O    		 4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}-1H-indazole
    43551
    XXT
    CHEMBL1165708
    ZINC000005722322    		 0 C19 H26 O7 InChI=1S/C19H26O7/c1-8-6-
    12-15(9(2)18(23)26-12)17(
    25-11(4)21)19(5)14(22)7-1
    3(16(8)19)24-10(3)20/h8,1
    2-17,22H,2,6-7H2,1,3-5H3/
    t8-,12+,13+,14+,15-,16-,1
    7+,19-/m1/s1;
    JXEGMONJOSAULB-IZZBGLMFSA-N    		 C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1
    [C@H](C[C@@H]3O)OC(=O)C)C)OC(=O)C)C(=C)C
    (=O)O2; C[CH]1C[CH]2OC(=O)C(=C)[CH]2[CH]
    (OC(C)=O)[C]3(C)[CH](O)C[CH](OC(C)=O)[CH
    ]13; C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C
    @H](OC(C)=O)[C@]3(C)[C@@H](O)C[C@H](OC(C
    )=O)[C@@H]13; CC1CC2C(C(C3(C1C(CC3O)OC(=
    O)C)C)OC(=O)C)C(=C)C(=O)O2    		 [(3aS,5R,5aS,6S,8S,8aS,9S,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate;
    Britannin
    43552
    XXU    		 1 C24 H25 Cl2 N5 O3 InChI=1S/C24H25Cl2N5O3/c1
    -15-28-22-6-4-18(30-9-7-2
    9(8-10-30)16(2)32)12-19(2
    2)24(34)31(15)14-23(33)27
    -13-17-3-5-20(25)21(26)11
    -17/h3-6,11-12H,7-10,13-1
    4H2,1-2H3,(H,27,33);
    BBPZNXFFBLQKEF-UHFFFAOYSA-N    		 CC1=Nc2ccc(cc2C(=O)N1CC(=O)NCc3ccc(c(c3)
    Cl)Cl)N4CCN(CC4)C(=O)C; O=C(C)N1CCN(CC1)
    c1cc2C(=O)N(CC(=O)NCc3ccc(Cl)c(Cl)c3)C(C
    )=Nc2cc1; CC(=O)N1CCN(CC1)c2ccc3N=C(C)N(
    CC(=O)NCc4ccc(Cl)c(Cl)c4)C(=O)c3c2    		 2-[6-(4-acetylpiperazin-1-yl)-2-methyl-4-oxoquinazolin-3(4H)-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
    43553
    XXV    		 1 C19 H22 N6 O3 S InChI=1S/C19H22N6O3S/c1-1
    2-11-28-9-8-25(12)16-10-1
    5(19(4-5-19)29(20,26)27)2
    3-18(24-16)14-3-7-22-17-1
    3(14)2-6-21-17/h2-3,6-7,1
    0,12H,4-5,8-9,11H2,1H3,(H
    ,21,22)(H2,20,26,27)/t12-
    /m1/s1;
    XKCQCSLVYCUDFM-GFCCVEGCSA-N    		 C[CH]1COCCN1c2cc(nc(n2)c3ccnc4[nH]ccc34)
    C5(CC5)[S](N)(=O)=O; C[C@@H]1COCCN1c2cc(
    nc(n2)c3ccnc4[nH]ccc34)C5(CC5)[S](N)(=O)
    =O; CC1COCCN1c2cc(nc(n2)c3ccnc4c3cc[nH]4
    )C5(CC5)S(=O)(=O)N; C[C@@H]1COCCN1c2cc(n
    c(n2)c3ccnc4c3cc[nH]4)C5(CC5)S(=O)(=O)N;
    C1(N(CCOC1)c5cc(C2(CC2)S(N)(=O)=O)nc(c4
    ccnc3c4ccn3)n5)C    		 1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl}cyclopropane-1-sulfonamide
    43554
    XXW    		 1 C29 H34 F2 N6 O3 InChI=1S/C29H34F2N6O3/c1-
    19-6-7-26(40-9-8-35(3)4)1
    3-27(19)28(38)34-20(2)21-
    10-22(24-14-32-36(16-24)1
    8-39-5)12-23(11-21)25-15-
    33-37(17-25)29(30)31/h6-7
    ,10-17,20,29H,8-9,18H2,1-
    5H3,(H,34,38);
    LIRIQAQUTUHLJH-UHFFFAOYSA-N    		 Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3cnn
    (c3)C(F)F)c4cnn(c4)COC)OCCN(C)C; COCn1cc
    (cn1)c2cc(cc(c2)c3cnn(c3)C(F)F)[C@@H](C)
    NC(=O)c4cc(OCCN(C)C)ccc4C; Cc1ccc(cc1C(=
    O)NC(C)c2cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(c
    4)COC)OCCN(C)C; FC(F)n1cc(cn1)c1cc(cc(c1
    )c1cn(COC)nc1)C(C)NC(=O)c1cc(OCCN(C)C)cc
    c1C; COCn1cc(cn1)c2cc(cc(c2)c3cnn(c3)C(F
    )F)[CH](C)NC(=O)c4cc(OCCN(C)C)ccc4C    		 N-[(1R)-1-{(3M,5M)-3-[1-(difluoromethyl)-1H-pyrazol-4-yl]-5-[1-(methoxymethyl)-1H-pyrazol-4-yl]phenyl}ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
    43555
    XXX
    CHEMBL427409
    DB04808
    ZINC000004095654    		 15 C12 H26 N4 O6 InChI=1S/C12H26N4O6/c13-2
    -5-8(18)9(19)6(16)12(21-5
    )22-11-4(15)1-3(14)7(17)1
    0(11)20/h3-12,17-20H,1-2,
    13-16H2/t3-,4+,5-,6-,7+,8
    -,9-,10-,11-,12-/m1/s1;
    SYJXFKPQNSDJLI-HKEUSBCWSA-N    		 NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O
    )[CH]2O)[CH](N)[CH](O)[CH]1O; C1C(C(C(C(
    C1N)OC2C(C(C(C(O2)CN)O)O)N)O)O)N; NC[C@H
    ]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H
    ](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O; O
    (C1C(O)C(O)C(N)CC1N)C2OC(C(O)C(O)C2N)CN;
    C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C
    @@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O
    )N)O)O)N    		 (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside;
    (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA N-3,4-DIOL;
    NEOMYCIN A;
    NEAMINE;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-D-glucoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-glucoside
    43556
    XXY    		 0 C12 H16 N5 O4 InChI=1S/C12H17N5O4/c1-6(
    18)10(13)11-16-8(2-7-3-14
    -5-15-7)12(21)17(11)4-9(1
    9)20/h3,5-6,10,18,21H,2,4
    ,13H2,1H3,(H,14,15)(H,19,
    20)/p-1/t6-,10+/m1/s1;
    PKFPQVBROAQRSI-LDWIPMOCSA-M    		 C[CH](O)[CH](N)c1nc(Cc2[nH]cnc2)c([O-])n
    1CC(O)=O; C[C@@H](O)[C@H](N)c1nc(Cc2[nH]
    cnc2)c([O-])n1CC(O)=O; [O-]c1c(nc(n1CC(=
    O)O)C(N)C(O)C)Cc2cncn2; CC(C(c1nc(c(n1CC
    (=O)O)[O-])Cc2cnc[nH]2)N)O; C[C@H]([C@@H
    ](c1nc(c(n1CC(=O)O)[O-])Cc2cnc[nH]2)N)O    		 2-[(1R,2R)-1-amino-2-hydroxypropyl]-1-(carboxymethyl)-4-(1H-imidazol-5-ylmethyl)-1H-imidazol-5-olate;
    CHROMOPHORE THR-HIS-GLY
    43557
    XXZ
    CHEMBL1221657
    DB08750
    ZINC000039187977    		 2 C20 H22 F N5 O InChI=1S/C20H22FN5O/c21-1
    5-2-1-3-16-17(15)18(23)25
    -20(24-16)8-10-26(11-9-20
    )19(27)14-6-4-13(12-22)5-
    7-14/h1-7,24H,8-12,22H2,(
    H2,23,25);
    SFPCNWQWKOUNRT-UHFFFAOYSA-N    		 c1cc2c(c(c1)F)C(=NC3(N2)CCN(CC3)C(=O)c4c
    cc(cc4)CN)N; NCc1ccc(cc1)C(=O)N2CCC3(CC2
    )Nc4cccc(F)c4C(=N3)N; O=C(c1ccc(cc1)CN)N
    4CCC3(N=C(c2c(cccc2F)N3)N)CC4    		 1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-AMINE;
    AR-C120011
    43558
    XY0    		 2 C16 H10 Cl N5 O3 S InChI=1S/C16H10ClN5O3S/c1
    7-8-1-2-11-9(5-8)20-12(26
    -11)7-22-16(25)15-14(18-3
    -4-19-15)10(21-22)6-13(23
    )24/h1-5H,6-7H2,(H,23,24);
    ROMXMTZHPGECLR-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)nc(s2)CN3C(=O)c4c(nccn4)C(=
    N3)CC(=O)O; OC(=O)CC1=NN(Cc2sc3ccc(Cl)cc
    3n2)C(=O)c4nccnc14; O=C(O)CC1=NN(Cc2nc3c
    c(Cl)ccc3s2)C(=O)c2nccnc21    		 {7-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-8-oxo-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl}acetic acid
    43559
    XY1
    ZINC000098209624    		 0 C15 H15 N3 O3 InChI=1S/C15H15N3O3/c16-8
    -7-10-1-6-14(19)13(9-10)1
    8-17-12-4-2-11(3-5-12)15(
    20)21/h1-6,9,19H,7-8,16H2
    ,(H,20,21)/b18-17+;
    DJIUQBSMFISUJY-ISLYRVAYSA-N    		 c1cc(ccc1C(=O)O)/N=N/c2cc(ccc2O)CCN; NCC
    c1ccc(O)c(c1)N=Nc2ccc(cc2)C(O)=O; c1cc(c
    cc1C(=O)O)N=Nc2cc(ccc2O)CCN; O=C(O)c2ccc
    (/N=N/c1cc(ccc1O)CCN)cc2    		 4-[(E)-[5-(2-azanylethyl)-2-oxidanyl-phenyl]diazenyl]benzoic acid;
    4-[5-(2-Aminoethyl)-2-hydroxyphenylazo]-benzoic acid
    43560
    XY2
    DB08751
    ZINC000016051901    		 1 C12 H15 N5 O4 InChI=1S/C12H15N5O4/c1-8(
    18)15(2)6-7-16(3)9-4-5-10
    (17(19)20)12-11(9)13-21-1
    4-12/h4-5H,6-7H2,1-3H3;
    YSVJZZZGPPWEIC-UHFFFAOYSA-N    		 CC(=O)N(C)CCN(C)c1ccc(c2c1non2)[N+](=O)[
    O-]; [O-][N+](=O)c1ccc(c2nonc12)N(CCN(C(
    =O)C)C)C; CN(CCN(C)c1ccc(c2nonc12)[N+]([
    O-])=O)C(C)=O    		 N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)ETHYLENEDIAMINE
    43561
    XY3
    CHEMBL1236871
    ZINC000058649382    		 2 C29 H31 F3 N6 O3 InChI=1S/C29H31F3N6O3/c1-
    19-3-4-21(15-20(19)6-8-24
    -17-34-27(26(33)40)36(24)
    2)28(41)35-23-7-5-22(25(1
    6-23)29(30,31)32)18-38-11
    -9-37(10-12-38)13-14-39/h
    3-5,7,15-17,39H,9-14,18H2
    ,1-2H3,(H2,33,40)(H,35,41
    );
    GOLRXYBFRBKBAG-UHFFFAOYSA-N    		 O=C(N)c4ncc(C#Cc1c(ccc(c1)C(=O)Nc2ccc(c(
    c2)C(F)(F)F)CN3CCN(CCO)CC3)C)n4C; Cn1c(c
    nc1C(N)=O)C#Cc2cc(ccc2C)C(=O)Nc3ccc(CN4C
    CN(CCO)CC4)c(c3)C(F)(F)F; Cc1ccc(cc1C#Cc
    2cnc(n2C)C(=O)N)C(=O)Nc3ccc(c(c3)C(F)(F)
    F)CN4CCN(CC4)CCO    		 5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)ethynyl]-1-methyl-1H-imidazole-2-carboxamide
    43562
    XY4
    ZINC000000396199    		 2 C10 H14 N2 O InChI=1S/C10H14N2O/c1-8(2
    )11-10(13)12-9-6-4-3-5-7-
    9/h3-8H,1-2H3,(H2,11,12,1
    3);
    CIBUQXSYGPGEGX-UHFFFAOYSA-N    		 CC(C)NC(=O)Nc1ccccc1; N(C(=O)Nc1ccccc1)C
    (C)C    		 N-phenyl-N'-propan-2-ylurea
    43563
    XY5    		 0 C16 H16 N4 O2 InChI=1S/C16H16N4O2/c17-1
    2-5-3-10-1-2-11-4-6-13(18
    -9-16(21)22)8-15(11)20-19
    -14(10)7-12/h3-8,18H,1-2,
    9,17H2,(H,21,22)/b20-19-;
    IKRVZASJFAMVAN-VXPUYCOJSA-N    		 c1cc2c(cc1N)N=Nc3cc(ccc3CC2)NCC(=O)O; c1
    cc2c(cc1N)/N=N\c3cc(ccc3CC2)NCC(=O)O; Nc
    1ccc2CCc3ccc(NCC(O)=O)cc3N=Nc2c1    		 2-[[(5~{Z})-8-azanyl-11,12-dihydrobenzo[c][1,2]benzodiazocin-3-yl]amino]ethanal
    43564
    XY6    		 8 C5 H10 O11 S2 InChI=1S/C5H10O11S2/c6-2-
    1-14-5(7)4(16-18(11,12)13
    )3(2)15-17(8,9)10/h2-7H,1
    H2,(H,8,9,10)(H,11,12,13)
    /t2-,3+,4-,5-/m1/s1;
    PCTZUCFLPZUYKQ-KKQCNMDGSA-N    		 C1[C@H]([C@@H]([C@H]([C@@H](O1)O)OS(=O)(
    =O)O)OS(=O)(=O)O)O; C1C(C(C(C(O1)O)OS(=O
    )(=O)O)OS(=O)(=O)O)O; O[C@@H]1CO[C@@H](O
    )[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O
    ; O[CH]1CO[CH](O)[CH](O[S](O)(=O)=O)[CH]
    1O[S](O)(=O)=O; OC1OCC(O)C(OS(=O)(=O)O)C
    1OS(=O)(=O)O    		 2,3-di-O-sulfo-beta-D-xylopyranose
    43565
    XY7    		 0 C9 H12 F N2 O7 P InChI=1S/C9H12FN2O7P/c10-
    6-7(14)4(3-18-20(16)17)19
    -8(6)12-2-1-5(13)11-9(12)
    15/h1-2,4,6-8,14,16-17H,3
    H2,(H,11,13,15)/t4-,6-,7-
    ,8-/m0/s1;
    SAPVPALVILMUHE-PSQAKQOGSA-N    		 C1=CN(C(=O)NC1=O)[C@@H]2[C@H]([C@H]([C@@
    H](O2)COP(O)O)O)F; O[CH]1[CH](F)[CH](O[C
    H]1COP(O)O)N2C=CC(=O)NC2=O; C1=CN(C(=O)N
    C1=O)C2C(C(C(O2)COP(O)O)O)F; C2(NC(=O)N(
    C1OC(C(C1F)O)COP(O)O)C=C2)=O; O[C@@H]1[C
    @H](F)[C@H](O[C@H]1COP(O)O)N2C=CC(=O)NC2
    =O    		 1-[2-deoxy-5-O-(dihydroxyphosphanyl)-2-fluoro-beta-L-ribofuranosyl]pyrimidine-2,4(1H,3H)-dione
    43566
    XY8    		 1 C22 H26 F2 N6 InChI=1S/C22H26F2N6/c1-14
    (2)26-21-22(28-20-12-25-1
    5(3)10-19(20)27-21)30-8-6
    -29(7-9-30)13-16-4-5-17(2
    3)11-18(16)24/h4-5,10-12,
    14H,6-9,13H2,1-3H3,(H,26,
    27);
    RWZKAEHGFIQDFV-UHFFFAOYSA-N    		 Cc1cc2c(cn1)nc(c(n2)NC(C)C)N3CCN(CC3)Cc4
    ccc(cc4F)F; CC(C)Nc1nc2cc(C)ncc2nc1N3CCN
    (CC3)Cc4ccc(F)cc4F; CC(C)Nc1nc2cc(C)ncc2
    nc1N1CCN(Cc2ccc(F)cc2F)CC1    		 3-{4-[(2,4-difluorophenyl)methyl]piperazin-1-yl}-7-methyl-N-(propan-2-yl)pyrido[3,4-b]pyrazin-2-amine
    43567
    XY9    		 2 C5 H10 O14 S3 InChI=1S/C5H10O14S3/c6-5-
    4(19-22(13,14)15)3(18-21(
    10,11)12)2(1-16-5)17-20(7
    ,8)9/h2-6H,1H2,(H,7,8,9)(
    H,10,11,12)(H,13,14,15)/t
    2-,3+,4-,5-/m1/s1;
    HTLRKRSDQUPPML-KKQCNMDGSA-N    		 OC1OCC(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O
    )(=O)O; C1C(C(C(C(O1)O)OS(=O)(=O)O)OS(=O
    )(=O)O)OS(=O)(=O)O; C1[C@H]([C@@H]([C@H]
    ([C@@H](O1)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(
    =O)(=O)O; O[CH]1OC[CH](O[S](O)(=O)=O)[CH
    ](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O; O[C@
    @H]1OC[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)
    (=O)=O)[C@H]1O[S](O)(=O)=O    		 2,3,4-tri-O-sulfo-beta-D-xylopyranose
    43568
    XYA
    CHEMBL1236872
    DB03528
    ZINC000003978049    		 8 C10 H13 N5 O4 InChI=1S/C10H13N5O4/c11-8
    -5-9(13-2-12-8)15(3-14-5)
    10-7(18)6(17)4(1-16)19-10
    /h2-4,6-7,10,16-18H,1H2,(
    H2,11,12,13)/t4-,6+,7-,10
    -/m1/s1;
    OIRDTQYFTABQOQ-GAWUUDPSSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H](O
    )[C@H]3O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO)
    [CH](O)[CH]3O; n2c1c(ncnc1n(c2)C3OC(C(O)
    C3O)CO)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]
    ([C@H]([C@H](O3)CO)O)O)N; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)CO)O)O)N    		 2-(6-AMINO-OCTAHYDRO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL;
    9-BETA-D-XYLOFURANOSYL-ADENINE
    43569
    XYB
    ZINC000004095691    		 0 C10 H18 O9 InChI=1S/C10H18O9/c11-3-1
    -18-10(8(15)5(3)12)19-4-2
    -17-9(16)7(14)6(4)13/h3-1
    6H,1-2H2/t3-,4-,5+,6+,7-,
    8-,9-,10+/m1/s1;
    LGQKSQQRKHFMLI-SJYYZXOBSA-N    		 C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2C
    O[C@H]([C@@H]([C@H]2O)O)O)O)O)O; O[CH]1C
    O[CH](O[CH]2CO[CH](O)[CH](O)[CH]2O)[CH](
    O)[CH]1O; O[C@@H]1CO[C@@H](O[C@@H]2CO[C@
    @H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O; O
    (C1COC(O)C(O)C1O)C2OCC(O)C(O)C2O; C1C(C(
    C(C(O1)OC2COC(C(C2O)O)O)O)O)O    		 4-O-beta-D-xylopyranosyl-beta-D-xylopyranose;
    xylobiose
    43570
    XYC
    CHEMBL4091021
    ZINC000002045921    		 0 C8 H15 N O2 InChI=1S/C8H15NO2/c9-7(8(
    10)11)5-6-3-1-2-4-6/h6-7H
    ,1-5,9H2,(H,10,11)/t7-/m0
    /s1;
    KDYAKYRBGLKMAK-ZETCQYMHSA-N    		 N[C@@H](CC1CCCC1)C(O)=O; N[CH](CC1CCCC1)
    C(O)=O; C1CCC(C1)CC(C(=O)O)N; C1CCC(C1)C
    [C@@H](C(=O)O)N    		 (2~{S})-2-azanyl-3-cyclopentyl-propanoic acid
    43571
    XYD
    CHEMBL249120
    DB02163
    ZINC000003860836    		 5 C8 H11 N InChI=1S/C8H11N/c1-6-3-4-
    7(2)8(9)5-6/h3-5H,9H2,1-2
    H3;
    VOWZNBNDMFLQGM-UHFFFAOYSA-N    		 Nc1cc(ccc1C)C; Cc1ccc(C)c(N)c1; Cc1ccc(c
    (c1)N)C    		 2,5-DIMETHYLANILINE;
    2,5-XYLIDINE
    43572
    XYE    		 1 C23 H32 Cl N3 O3 InChI=1S/C23H32ClN3O3/c1-
    14-10-20(16(11-17(14)24)2
    2(2,3)4)29-13-19-15-12-27
    (9-8-18(15)25-26-19)21(28
    )30-23(5,6)7/h10-11H,8-9,
    12-13H2,1-7H3,(H,25,26);
    AEKYEOXDOBSHHC-UHFFFAOYSA-N    		 Cc1cc(OCc2n[nH]c3CCN(Cc23)C(=O)OC(C)(C)C
    )c(cc1Cl)C(C)(C)C; CC(C)(C)c1cc(Cl)c(C)c
    c1OCc1n[NH]c2CCN(Cc21)C(=O)OC(C)(C)C; Cc
    1cc(c(cc1Cl)C(C)(C)C)OCc2c3c([nH]n2)CCN(
    C3)C(=O)OC(C)(C)C    		 tert-butyl 3-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate
    43573
    XYF
    DB03586    		 4 C5 H8 F O5 InChI=1S/C5H8FO5/c6-4-2(8
    )1(7)3(9)5(10)11-4/h1-5,7
    -9H/q-1/t1-,2-,3+,4-,5?/m
    0/s1;
    CSWSGZBYLQUXQI-ZAMRNKCBSA-N    		 [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O)F)[O
    -])O)O; [O-]C1OC(F)C(O)C(O)C1O; O[C@H]1[
    C@H]([O-])O[C@H](F)[C@@H](O)[C@@H]1O; C1
    (C(C(OC(C1O)F)[O-])O)O; O[CH]1[CH]([O-])
    O[CH](F)[CH](O)[CH]1O    		 5(R)-fluoro-beta-D-xylopyranose;
    5(R)-fluoro-beta-D-xylose;
    5(R)-fluoro-D-xylose;
    5(R)-fluoro-xylose
    43574
    XYG    		 0 C14 H13 N3 O4 InChI=1S/C14H13N3O4/c1-8(
    15)13-16-11(14(21)17(13)7
    -12(19)20)6-9-2-4-10(18)5
    -3-9/h2-6,15,18H,7H2,1H3,
    (H,19,20)/b11-6-,15-8+;
    FSJJUXNBJXUIPS-HUYCBWRHSA-N    		 CC(=N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)
    =O; O=C1C(\N=C(C(=[N@H])C)N1CC(=O)O)=C\c
    2ccc(O)cc2; [H]/N=C(\C)/C1=N/C(=C\c2ccc(
    cc2)O)/C(=O)N1CC(=O)O; CC(=N)C1=NC(=Cc2c
    cc(O)cc2)C(=O)N1CC(O)=O; [H]N=C(C)C1=NC(
    =Cc2ccc(cc2)O)C(=O)N1CC(=O)O    		 [(4Z)-2-[(1Z)-ETHANIMIDOYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID;
    CHROMOPHORE (DECARBOXYLATED ASP-TYR-GLY)
    43575
    XYH
    DB03734    		 6 C5 H8 N O7 InChI=1S/C5H9NO7/c7-1(3(9
    )5(11)12)2(8)4(10)6-13/h1
    -3,7-9,13H,(H,6,10)(H,11,
    12)/p-1/t1-,2-,3+/m0/s1;
    DMGBHBFPSRKPBV-XZIMBLGRSA-M    		 O=C(NO)C(O)C(O)C(O)C([O-])=O; [C@H]([C@@
    H](C(=O)NO)O)([C@H](C(=O)[O-])O)O; ONC(=
    O)[CH](O)[CH](O)[CH](O)C([O-])=O; C(C(C(
    =O)NO)O)(C(C(=O)[O-])O)O; ONC(=O)[C@@H](
    O)[C@H](O)[C@@H](O)C([O-])=O    		 XYLAROHYDROXAMATE
    43576
    XYI    		 1 C30 H38 N6 O2 InChI=1S/C30H38N6O2/c1-20
    (2)36-19-27(17-32-36)25-1
    3-23(12-24(14-25)26-16-31
    -35(7)18-26)22(4)33-30(37
    )29-15-28(9-8-21(29)3)38-
    11-10-34(5)6/h8-9,12-20,2
    2H,10-11H2,1-7H3,(H,33,37
    );
    LTEWJTZEESPYMK-UHFFFAOYSA-N    		 Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cnn(c3)
    C(C)C)c4cnn(c4)C)OCCN(C)C; Cc1ccc(cc1C(=
    O)N[C@H](C)c2cc(cc(c2)c3cnn(c3)C(C)C)c4c
    nn(c4)C)OCCN(C)C; CC(C)n1cc(cn1)c1cc(cc(
    c1)c1cn(C)nc1)C(C)NC(=O)c1cc(OCCN(C)C)cc
    c1C; CC(C)n1cc(cn1)c2cc(cc(c2)c3cnn(C)c3
    )[C@@H](C)NC(=O)c4cc(OCCN(C)C)ccc4C; CC(
    C)n1cc(cn1)c2cc(cc(c2)c3cnn(C)c3)[CH](C)
    NC(=O)c4cc(OCCN(C)C)ccc4C    		 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-{(3M,5P)-3-(1-methyl-1H-pyrazol-4-yl)-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]phenyl}ethyl]benzamide
    43577
    XYJ    		 1 C16 H24 N6 O6 S2 InChI=1S/C16H24N6O6S2/c1-
    20-13-12(14(24)21(2)16(20
    )25)17-15(18-13)29-9-3-11
    (23)19-30(26,27)10-6-22-4
    -7-28-8-5-22/h3-10H2,1-2H
    3,(H,17,18)(H,19,23);
    JUFGUKJIZDHLKW-UHFFFAOYSA-N    		 CN1c2c(nc([nH]2)SCCC(=O)NS(=O)(=O)CCN3CC
    OCC3)C(=O)N(C1=O)C; C(NS(CCN1CCOCC1)(=O)
    =O)(CCSc3nc2c(C(N(C(N2C)=O)C)=O)n3)=O; C
    N1C(=O)N(C)c2[nH]c(SCCC(=O)N[S](=O)(=O)C
    CN3CCOCC3)nc2C1=O    		 3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]-N-{[2-(morpholin-4-yl)ethyl]sulfonyl}propanamide
    43578
    XYK
    CHEMBL4650327
    DB16707    		 1 C17 H10 F3 N3 O3 S2 InChI=1S/C17H10F3N3O3S2/c
    18-17(19,20)8-1-2-13-12(3
    -8)21-14(28-13)5-23-16(26
    )10-7-27-6-9(10)11(22-23)
    4-15(24)25/h1-3,6-7H,4-5H
    2,(H,24,25);
    ORQGHAJIWGGFJK-UHFFFAOYSA-N    		 OC(=O)CC1=NN(Cc2sc3ccc(cc3n2)C(F)(F)F)C(
    =O)c4cscc14; O=C(O)CC1=NN(Cc2nc3cc(ccc3s
    2)C(F)(F)F)C(=O)c2cscc21; c1cc2c(cc1C(F)
    (F)F)nc(s2)CN3C(=O)c4cscc4C(=N3)CC(=O)O    		 (4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrothieno[3,4-d]pyridazin-1-yl)acetic acid
    43579
    XYL
    CHEMBL96783
    DB11195
    ZINC000100018612    		 64 C5 H12 O5 InChI=1S/C5H12O5/c6-1-3(8
    )5(10)4(9)2-7/h3-10H,1-2H
    2/t3-,4+,5+;
    HEBKCHPVOIAQTA-SCDXWVJYSA-N    		 C([C@@H](C([C@@H](CO)O)O)O)O; C(C(C(C(CO
    )O)O)O)O; OC[CH](O)[CH](O)[CH](O)CO; OC[
    C@H](O)[C@@H](O)[C@H](O)CO; OC(CO)C(O)C(
    O)CO    		 Xylitol;
    D-Xylitol
    43580
    XYM    		 3 C5 H6 O5 S InChI=1S/C5H6O5S/c6-3(5(9
    )10)1-11-2-4(7)8/h1,6H,2H
    2,(H,7,8)(H,9,10)/b3-1-;
    IXLZHTPCCBDKBW-IWQZZHSRSA-N    		 C(C(=O)O)SC=C(C(=O)O)O; OC(=O)CS\C=C(/O)
    C(O)=O; C(C(=O)O)S/C=C(/C(=O)O)\O; OC(=O
    )CSC=C(O)C(O)=O    		 (2Z)-3-[(carboxymethyl)sulfanyl]-2-hydroxyprop-2-enoic acid;
    (2Z)-2-hydroxy-3-(carboxymethylthio)propenoic acid
    43581
    XYN
    CHEMBL259106
    ZINC000003652617    		 1 C5 H6 O5 S InChI=1S/C5H6O5S/c6-3(5(9
    )10)1-11-2-4(7)8/h1-2H2,(
    H,7,8)(H,9,10);
    FDUKYMHTXNDQPD-UHFFFAOYSA-N    		 C(C(=O)C(=O)O)SCC(=O)O; OC(=O)CSCC(=O)C(
    O)=O    		 3-[(carboxymethyl)sulfanyl]-2-oxopropanoic acid;
    3-(carboxymethylthio)-2-oxopropanoic acid
    43582
    XYO    		 1 C12 H11 Br N2 O2 InChI=1S/C12H11BrN2O2/c1-
    2-17-12(16)11-7-10(14-15-
    11)8-4-3-5-9(13)6-8/h3-7H
    ,2H2,1H3,(H,14,15);
    KUJTYJNKBBDFIY-UHFFFAOYSA-N    		 CCOC(=O)c1cc([NH]n1)c1cccc(Br)c1; CCOC(=
    O)c1cc([nH]n1)c2cccc(Br)c2; CCOC(=O)c1cc
    ([nH]n1)c2cccc(c2)Br    		 ethyl (5P)-5-(3-bromophenyl)-1H-pyrazole-3-carboxylate
    43583
    XYP
    ZINC000001529215    		 1052 C5 H10 O5 InChI=1S/C5H10O5/c6-2-1-1
    0-5(9)4(8)3(2)7/h2-9H,1H2
    /t2-,3+,4-,5-/m1/s1;
    SRBFZHDQGSBBOR-KKQCNMDGSA-N    		 C1C(C(C(C(O1)O)O)O)O; O[C@@H]1CO[C@@H](O
    )[C@H](O)[C@H]1O; C1[C@H]([C@@H]([C@H]([
    C@@H](O1)O)O)O)O; O[CH]1CO[CH](O)[CH](O)
    [CH]1O; OC1C(O)COC(O)C1O    		 beta-D-xylopyranose;
    beta-D-xylose;
    D-xylose;
    xylose
    43584
    XYQ
    ZINC000058661159    		 3 C17 H25 N5 O15 P2 InChI=1S/C17H25N5O15P2/c1
    -6(23)34-17-13(27)11(25)8
    (36-17)3-33-39(30,31)37-3
    8(28,29)32-2-7-10(24)12(2
    6)16(35-7)22-5-21-9-14(18
    )19-4-20-15(9)22/h4-5,7-8
    ,10-13,16-17,24-27H,2-3H2
    ,1H3,(H,28,29)(H,30,31)(H
    2,18,19,20)/t7-,8-,10-,11
    -,12-,13-,16-,17+/m1/s1;
    IJOUKWCBVUMMCR-DLFWLGJNSA-N    		 CC(=O)O[CH]1O[CH](CO[P](O)(=O)O[P](O)(=O
    )OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)nc
    nc34)[CH](O)[CH]1O; CC(=O)OC1C(C(C(O1)CO
    P(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3nc
    nc4N)O)O)O)O; CC(=O)O[C@@H]1[C@@H]([C@@H
    ]([C@H](O1)CO[P@@](=O)(O)O[P@](=O)(O)OC[
    C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc
    4N)O)O)O)O; CC(=O)O[C@H]1O[C@H](CO[P@](O
    )(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O
    )[C@@H]2O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H
    ]1O; O=C(OC1OC(C(O)C1O)COP(=O)(O)OP(=O)(
    O)OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O)C    		 (2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL ACETATE;
    ACETYL-RIBOSYL-ADP
    43585
    XYR    		 1 C28 H32 F2 N6 O2 InChI=1S/C28H32F2N6O2/c1-
    18-6-7-25(38-9-8-34(3)4)1
    3-26(18)27(37)33-19(2)20-
    10-21(23-14-31-35(5)16-23
    )12-22(11-20)24-15-32-36(
    17-24)28(29)30/h6-7,10-17
    ,19,28H,8-9H2,1-5H3,(H,33
    ,37);
    RPSOBHALDUJHHY-UHFFFAOYSA-N    		 Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cnn(c3)
    C(F)F)c4cnn(c4)C)OCCN(C)C; FC(F)n1cc(cn1
    )c1cc(cc(c1)c1cn(C)nc1)C(C)NC(=O)c1cc(OC
    CN(C)C)ccc1C; C[C@@H](NC(=O)c1cc(OCCN(C)
    C)ccc1C)c2cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(
    C)c4; C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2
    cc(cc(c2)c3cnn(c3)C(F)F)c4cnn(C)c4; Cc1c
    cc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3cnn(c3)
    C(F)F)c4cnn(c4)C)OCCN(C)C    		 N-{(1R)-1-[(3P,5M)-3-[1-(difluoromethyl)-1H-pyrazol-4-yl]-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
    43586
    XYS
    DB03389
    ZINC000001529214    		 310 C5 H10 O5 InChI=1S/C5H10O5/c6-2-1-1
    0-5(9)4(8)3(2)7/h2-9H,1H2
    /t2-,3+,4-,5+/m1/s1;
    SRBFZHDQGSBBOR-LECHCGJUSA-N    		 C1C(C(C(C(O1)O)O)O)O; O[CH]1CO[CH](O)[CH
    ](O)[CH]1O; C1[C@H]([C@@H]([C@H]([C@H](O
    1)O)O)O)O; O[C@@H]1CO[C@H](O)[C@H](O)[C@
    H]1O; OC1C(O)COC(O)C1O    		 alpha-D-xylopyranose;
    alpha-D-xylose;
    D-xylose;
    xylose;
    XYLOPYRANOSE
    43587
    XYT    		 0 C12 H23 O14 P InChI=1S/C12H23O14P/c13-1
    -3-10(7(16)8(17)11(19)24-
    3)26-12-9(18)6(15)5(14)4(
    25-12)2-23-27(20,21)22/h3
    -19H,1-2H2,(H2,20,21,22)/
    t3-,4-,5-,6+,7-,8-,9-,10-
    ,11-,12+/m1/s1;
    ITPHOIFCAFNCLL-QRZGKKJRSA-N    		 C(C1C(C(C(C(O1)O)O)O)OC2C(C(C(C(O2)COP(=
    O)(O)O)O)O)O)O; C([C@@H]1[C@H]([C@@H]([C
    @H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H](
    [C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O; OC[
    CH]1O[CH](O)[CH](O)[CH](O)[CH]1O[CH]2O[C
    H](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]2O; O
    C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]
    1O[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[
    C@H](O)[C@H]2O    		 Cellobiose-6-phosphate
    43588
    XYU    		 8 C51 H81 N O13 InChI=1S/C51H81NO13/c1-30
    -16-12-11-13-17-31(2)42(6
    1-8)28-38-21-19-36(7)51(6
    0,65-38)48(57)49(58)52-23
    -15-14-18-39(52)50(59)64-
    43(33(4)26-37-20-22-40(53
    )44(27-37)62-9)29-41(54)3
    2(3)25-35(6)46(56)47(63-1
    0)45(55)34(5)24-30/h11-13
    ,16-17,25,30,32-34,36-44,
    46-47,53-54,56,60H,14-15,
    18-24,26-29H2,1-10H3/b13-
    11+,16-12+,31-17+,35-25+/
    t30-,32-,33-,34-,36-,37+,
    38+,39+,40-,41-,42+,43+,4
    4-,46-,47+,51-/m1/s1;
    IONVFRIQYMBCJN-PBSUYJRDSA-N    		 CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(
    C(CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C
    )CC4CCC(C(C4)OC)O)O)C)C)O)OC)C)C)C)OC; C
    [C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@
    H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H]
    ([C@@H](C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C
    (=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H](
    [C@@H](C4)OC)O)O)C)/C)O)OC)C)C)/C)OC; CO
    [CH]1C[CH](CC[CH]1O)C[CH](C)[CH]2C[CH](O
    )[CH](C)C=C(C)[CH](O)[CH](OC)C(=O)[CH](C
    )C[CH](C)C=CC=CC=C(C)[CH](C[CH]3CC[CH](C
    )[C](O)(O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)
    OC; CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C
    )[C@@H]2C[C@@H](O)[C@H](C)\C=C(/C)[C@@H]
    (O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/
    C=C/C=C(\C)[C@H](C[C@@H]3CC[C@@H](C)[C@@
    ](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC
    ; OC1CCC(CC1OC)CC(C)C1OC(=O)C2CCCCN2C(=O
    )C(=O)C2(O)OC(CC(OC)C(C)=CC=CC=CC(C)CC(C
    )C(=O)C(OC)C(O)C(C)=CC(C)C(O)C1)CCC2C    		 (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone
    43589
    XYV
    CHEMBL170518
    ZINC000003915682    		 1 C22 H30 O6 InChI=1S/C22H30O6/c1-11-6
    -16-20(26,18(11)25)9-14(1
    0-23)7-15-17-19(4,5)21(17
    ,28-13(3)24)8-12(2)22(15,
    16)27/h6-7,12,15-17,23,26
    -27H,8-10H2,1-5H3/t12-,15
    +,16-,17-,20-,21+,22-/m1/
    s1;
    BOJKFRKNLSCGHY-HXGSDTCMSA-N    		 CC1CC2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C
    3)CO)O)C)O)OC(=O)C; C[CH]1C[C]2(OC(C)=O)
    [CH]([CH]3C=C(CO)C[C]4(O)[CH](C=C(C)C4=O
    )[C]13O)C2(C)C; C[C@@H]1C[C@@]2([C@@H](C
    2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(
    CC(=C3)CO)O)C)O)OC(=O)C; C12(C4C(CC(CO)=
    CC1C3C(CC2C)(C3(C)C)OC(=O)C)(C(C(=C4)C)=
    O)O)O; C[C@@H]1C[C@]2(OC(C)=O)[C@H]([C@@
    H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C
    @@]13O)C2(C)C    		 prostratin;
    12-deoxyphorbol-13-acetate;
    (1aR,1bS,4aR,7aS,7bR,8R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate
    43590
    XYW
    CHEMBL3628627
    ZINC000263620900    		 2 C30 H26 F2 N6 O5 S3 InChI=1S/C30H26F2N6O5S3/c
    1-45(39,40)22-8-3-6-20(18
    -22)34-29-33-12-11-25(35-
    29)27-26(36-30(44-27)38-1
    3-15-43-16-14-38)19-5-2-7
    -21(17-19)37-46(41,42)28-
    23(31)9-4-10-24(28)32/h2-
    12,17-18,37H,13-16H2,1H3,
    (H,33,34,35);
    POWKQVBMRCSBOT-UHFFFAOYSA-N    		 CS(=O)(=O)c1cccc(c1)Nc2nccc(n2)c3c(nc(s3
    )N4CCOCC4)c5cccc(c5)NS(=O)(=O)c6c(cccc6F
    )F; C[S](=O)(=O)c1cccc(Nc2nccc(n2)c3sc(n
    c3c4cccc(N[S](=O)(=O)c5c(F)cccc5F)c4)N6C
    COCC6)c1    		 2,6-bis(fluoranyl)-N-[3-[5-[2-[(3-methylsulfonylphenyl)amino]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
    43591
    XYX    		 1 C24 H23 B N O5 InChI=1S/C24H23BNO5/c1-16
    (27)17-8-10-18(11-9-17)20
    -5-3-7-22(14-20)26-23(28)
    13-12-19-4-2-6-21-15-31-2
    5(29,30)24(19)21/h2-11,14
    ,29-30H,12-13,15H2,1H3,(H
    ,26,28)/q-1;
    OUDDKMXJHGOSNX-UHFFFAOYSA-N    		 [B-]1(c2c(cccc2CCC(=O)Nc3cccc(c3)c4ccc(c
    c4)C(=O)C)CO1)(O)O; CC(=O)c1ccc(cc1)c2cc
    cc(NC(=O)CCc3cccc4CO[B-](O)(O)c34)c2    		 3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-5-yl]-~{N}-[3-(4-ethanoylphenyl)phenyl]propanamide
    43592
    XYY
    ZINC000584905756    		 1 C19 H21 Cl N4 O4 S InChI=1S/C19H21ClN4O4S/c1
    -23(29(3,27)28)11-14-8-12
    (4-6-16(14)20)15(10-19(25
    )26)13-5-7-18-17(9-13)21-
    22-24(18)2/h4-9,15H,10-11
    H2,1-3H3,(H,25,26)/t15-/m
    0/s1;
    USDLDJOPUXHGLC-HNNXBMFYSA-N    		 CN(Cc1cc(ccc1Cl)[CH](CC(O)=O)c2ccc3n(C)n
    nc3c2)[S](C)(=O)=O; CN(Cc1cc(ccc1Cl)[C@H
    ](CC(O)=O)c2ccc3n(C)nnc3c2)[S](C)(=O)=O;
    Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(c(c3)CN
    (C)S(=O)(=O)C)Cl; Cn1c2ccc(cc2nn1)[C@@H]
    (CC(=O)O)c3ccc(c(c3)CN(C)S(=O)(=O)C)Cl    		 (3s)-{4-Chloro-3-[(N-methylmethanesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl) propanoic acid
    43593
    XYZ    		 6 C5 H10 O5 InChI=1S/C5H10O5/c6-1-2-3
    (7)4(8)5(9)10-2/h2-9H,1H2
    /t2-,3+,4-,5-/m1/s1;
    HMFHBZSHGGEWLO-KKQCNMDGSA-N    		 C(C1C(C(C(O1)O)O)O)O; OC[C@H]1O[C@@H](O)
    [C@H](O)[C@H]1O; OC[CH]1O[CH](O)[CH](O)[
    CH]1O; C([C@@H]1[C@@H]([C@H]([C@@H](O1)O
    )O)O)O; OC1C(OC(O)C1O)CO    		 beta-D-xylofuranose;
    beta-D-xylose;
    D-xylose;
    xylose
    43594
    XZ0    		 4 C22 H27 Cl2 N3 O InChI=1S/C22H27Cl2N3O/c1-
    16-14-27(21(15-28-16)12-1
    7-2-4-18(23)5-3-17)20-7-1
    0-26(11-8-20)22-13-19(24)
    6-9-25-22/h2-6,9,13,16,20
    -21H,7-8,10-12,14-15H2,1H
    3/t16-,21-/m0/s1;
    GQUVGWGVUVRLTF-KKSFZXQISA-N    		 CC1CN(C(CO1)Cc2ccc(cc2)Cl)C3CCN(CC3)c4cc
    (ccn4)Cl; C[C@H]1CN([C@H](CO1)Cc2ccc(cc2
    )Cl)C3CCN(CC3)c4cc(ccn4)Cl; C[CH]1CN(C2C
    CN(CC2)c3cc(Cl)ccn3)[CH](CO1)Cc4ccc(Cl)c
    c4; C[C@H]1CN(C2CCN(CC2)c3cc(Cl)ccn3)[C@
    H](CO1)Cc4ccc(Cl)cc4    		 (2~{S},5~{S})-4-[1-(4-chloranylpyridin-2-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methyl-morpholine
    43595
    XZ1
    ZINC000022056459    		 4 C15 H11 Cl F N3 O2 InChI=1S/C15H11ClFN3O2/c1
    -22-14-6-12-9(5-13(14)21)
    15(19-7-18-12)20-8-2-3-11
    (17)10(16)4-8/h2-7,21H,1H
    3,(H,18,19,20);
    JLVTVCRXFMLUIF-UHFFFAOYSA-N    		 COc1cc2c(cc1O)c(ncn2)Nc3ccc(c(c3)Cl)F; C
    Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O    		 4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-ol
    43596
    XZ2
    ZINC000095921389    		 1 C17 H16 Cl F N2 O5 S InChI=1S/C17H16ClFN2O5S/c
    1-20(2)27(25,26)14-6-13(2
    2)16(23)15-10(14)8-21(17(
    15)24)7-9-3-4-12(19)11(18
    )5-9/h3-6,22-23H,7-8H2,1-
    2H3;
    AUHJAAAKTCEGOJ-UHFFFAOYSA-N    		 CN(C)[S](=O)(=O)c1cc(O)c(O)c2C(=O)N(Cc3c
    cc(F)c(Cl)c3)Cc12; CN(C)S(=O)(=O)c1cc(c(
    c2c1CN(C2=O)Cc3ccc(c(c3)Cl)F)O)O; O=S(=O
    )(c2cc(O)c(O)c1C(=O)N(Cc12)Cc3ccc(F)c(Cl
    )c3)N(C)C    		 2-(3-chloro-4-fluorobenzyl)-6,7-dihydroxy-N,N-dimethyl-1-oxo-2,3-dihydro-1H-isoindole-4-sulfonamide
    43597
    XZ3    		 6 C52 H83 N O13 InChI=1S/C52H83NO13/c1-31
    -17-13-12-14-18-32(2)42(6
    1-8)29-39-22-20-37(7)52(6
    0,66-39)49(57)50(58)53-24
    -16-15-19-40(53)51(59)65-
    44(34(4)27-38-21-23-41(54
    )45(28-38)63-10)30-43(62-
    9)33(3)26-36(6)47(56)48(6
    4-11)46(55)35(5)25-31/h12
    -14,17-18,26,31,33-35,37-
    45,47-48,54,56,60H,15-16,
    19-25,27-30H2,1-11H3/b14-
    12+,17-13+,32-18+,36-26+/
    t31-,33-,34-,35-,37-,38+,
    39+,40+,41-,42+,43-,44+,4
    5-,47-,48+,52-/m1/s1;
    BLFAIXPYVCRLSD-IBSUAFAJSA-N    		 CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(
    C(CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C
    )CC4CCC(C(C4)OC)O)OC)C)C)O)OC)C)C)C)OC;
    OC1CCC(CC1OC)CC(C)C1OC(=O)C2CCCCN2C(=O)C
    (=O)C2(O)OC(CC(OC)C(C)=CC=CC=CC(C)CC(C)C
    (=O)C(OC)C(O)C(C)=CC(C)C(OC)C1)CCC2C; CO
    [C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H
    ]2C[C@@H](OC)[C@H](C)\C=C(/C)[C@@H](O)[C
    @@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C
    =C(\C)[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(
    O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC; C[C
    @@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H]
    (C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H]([
    C@@H](C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=
    O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C
    @@H](C4)OC)O)OC)C)/C)O)OC)C)C)/C)OC; CO[
    CH]1C[CH](CC[CH]1O)C[CH](C)[CH]2C[CH](OC
    )[CH](C)C=C(C)[CH](O)[CH](OC)C(=O)[CH](C
    )C[CH](C)C=CC=CC=C(C)[CH](C[CH]3CC[CH](C
    )[C](O)(O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)
    OC    		 (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-5,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone
    43598
    XZ4
    CHEMBL4105456    		 1 C20 H18 F2 N4 O6 InChI=1S/C20H18F2N4O6/c1-
    31-14-6-5-12-17(23-9-15(2
    7)32-2)16(20(29)26(30)18(
    12)25-14)19(28)24-8-10-3-
    4-11(21)7-13(10)22/h3-7,2
    3,30H,8-9H2,1-2H3,(H,24,2
    8);
    NXNKYHOHXLLTIR-UHFFFAOYSA-N    		 COC(=O)CNC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N
    (O)c3nc(OC)ccc13; COc1ccc2c(n1)N(C(=O)C(
    =C2NCC(=O)OC)C(=O)NCc3ccc(cc3F)F)O    		 methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-7-methoxy-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate
    43599
    XZ5    		 8 C2 H6 O2 S InChI=1S/C2H6O2S/c1-5(2,3
    )4/h1-2H3;
    HHVIBTZHLRERCL-UHFFFAOYSA-N    		 CS(=O)(=O)C; C[S](C)(=O)=O; CS(C)(=O)=O (methanesulfonyl)methane
    43600
    XZ6    		 1 C8 H9 N2 O2 S InChI=1S/C8H9N2O2S/c1-5-4
    -13-8-9-6(3-11)2-7(12)10(
    5)8/h4,11H,2-3H2,1H3;
    SALJLBCFMZAZLL-UHFFFAOYSA-N    		 CC1=CSC2=[N]1C(=O)CC(=N2)CO; Cc1csc2N=C(
    CO)CC(=O)[n]12    		 7-(hydroxymethyl)-3-methyl-6~{H}-[1,3]thiazolo[3,2-a]pyrimidin-5-one
    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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