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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
    38801
    UPM
    ZINC000098209502    		 0 C20 H31 N3 O20 P2 InChI=1S/C20H31N3O20P2/c1
    -7(18(31)32)39-16-12(21-1
    1(27)5-25)19(41-8(4-24)14
    (16)29)42-45(36,37)43-44(
    34,35)38-6-9-13(28)15(30)
    17(40-9)23-3-2-10(26)22-2
    0(23)33/h2-3,7-9,12-17,19
    ,24-25,28-30H,4-6H2,1H3,(
    H,21,27)(H,31,32)(H,34,35
    )(H,36,37)(H,22,26,33)/t7
    -,8-,9-,12-,13-,14-,15-,1
    6-,17-,19-/m1/s1;
    NZYFYXRHIWOMRL-LRVZQNRTSA-N    		 C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](
    O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H](
    [C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1
    NC(=O)CO)C(O)=O; O=P(OC1OC(C(O)C(OC(C(=O
    )O)C)C1NC(=O)CO)CO)(O)OP(=O)(O)OCC3OC(N2
    C=CC(=O)NC2=O)C(O)C3O; C[C@H](C(=O)O)O[C
    @@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O[P@
    @](=O)(O)O[P@](=O)(O)OC[C@@H]2[C@H]([C@H
    ]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)CO
    ; C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O[P](
    O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH
    ]2O)N3C=CC(=O)NC3=O)[CH]1NC(=O)CO)C(O)=O
    ; CC(C(=O)O)OC1C(C(OC(C1O)CO)OP(=O)(O)OP
    (=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)
    NC(=O)CO    		 URIDINE-5'-DIPHOSPHATE-N-1-HYDROOXY-ETHANOYL MURAMAIC ACID
    38802
    UPN
    ZINC000098209503    		 1 C20 H29 N3 O19 P2 InChI=1S/C20H29N3O19P2/c1
    -7(18(30)31)38-16-12(21-8
    (2)25)19(40-9(5-24)14(16)
    28)41-44(35,36)42-43(33,3
    4)37-6-10-13(27)15(29)17(
    39-10)23-4-3-11(26)22-20(
    23)32/h3-4,9-10,12-17,19,
    24,27-29H,1,5-6H2,2H3,(H,
    21,25)(H,30,31)(H,33,34)(
    H,35,36)(H,22,26,32)/t9-,
    10-,12-,13-,14+,15-,16-,1
    7-,19-/m1/s1;
    BEGZZYPUNCJHKP-ZDFMKFTCSA-N    		 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1
    O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]2[C@H]([
    C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)
    OC(=C)C(=O)O; CC(=O)N[C@H]1[C@H](O[C@H](
    CO)[C@H](O)[C@@H]1OC(=C)C(O)=O)O[P](O)(=
    O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@
    H]2O)N3C=CC(=O)NC3=O; CC(=O)N[CH]1[CH](O
    [CH](CO)[CH](O)[CH]1OC(=C)C(O)=O)O[P](O)
    (=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2
    O)N3C=CC(=O)NC3=O; CC(=O)NC1C(C(C(OC1OP(
    =O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC
    3=O)O)O)CO)O)OC(=C)C(=O)O; O=C1C=CN(C(=O
    )N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(
    O)C(O\C(=C)C(=O)O)C3NC(=O)C)CO)O)O    		 2-{[(2R,3R,4R,5R,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}prop-2-enoic acid
    38803
    UPO    		 1 C22 H24 N4 O3 InChI=1S/C22H24N4O3/c1-27
    -17-6-4-5-15(9-17)18-12-2
    1(25-22(23)24-18)26-8-7-1
    4-10-19(28-2)20(29-3)11-1
    6(14)13-26/h4-6,9-12H,7-8
    ,13H2,1-3H3,(H2,23,24,25);
    NPOWEYVUOJZLJJ-UHFFFAOYSA-N    		 COc1cccc(c1)c2cc(nc(N)n2)N3CCc4cc(OC)c(O
    C)cc4C3; COc1cccc(c1)c2cc(nc(n2)N)N3CCc4
    cc(c(cc4C3)OC)OC    		 4-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine
    38804
    UPP
    CHEMBL1199734
    DB02790
    ZINC000016052541    		 4 C15 H18 N2 O12 P2 InChI=1S/C15H18N2O12P2/c1
    8-11-6-7-17(15(21)16-11)1
    4-13(20)12(19)10(27-14)8-
    26-30(22,23)29-31(24,25)2
    8-9-4-2-1-3-5-9/h1-7,10,1
    2-14,19-20H,8H2,(H,22,23)
    (H,24,25)(H,16,18,21)/t10
    -,12-,13-,14-/m1/s1;
    ZHUWBKDWWGKIEN-FMKGYKFTSA-N    		 c1ccc(cc1)O[P@](=O)(O)O[P@](=O)(O)OC[C@@
    H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O
    )O)O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=
    O)O[P](O)(=O)Oc2ccccc2)N3C=CC(=O)NC3=O;
    O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)
    (=O)O[P@](O)(=O)Oc2ccccc2)N3C=CC(=O)NC3=
    O; c1ccc(cc1)OP(=O)(O)OP(=O)(O)OCC2C(C(C
    (O2)N3C=CC(=O)NC3=O)O)O; O=P(O)(Oc1ccccc
    1)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C=C2)C(O)
    C3O    		 PHENYL-URIDINE-5'-DIPHOSPHATE
    38805
    UPQ
    ZINC000034441230    		 1 C11 H10 N2 O InChI=1S/C11H10N2O/c1-9-6
    -13(8-12-9)11-4-2-10(7-14
    )3-5-11/h2-8H,1H3;
    PVVBFOHONHPONZ-UHFFFAOYSA-N    		 Cc1cn(cn1)c2ccc(C=O)cc2; Cc1cn(cn1)c2ccc
    (cc2)C=O    		 4-(4-methylimidazol-1-yl)benzaldehyde
    38806
    UPR    		 0 C9 H18 N3 O14 P3 InChI=1S/C9H18N3O14P3/c13
    -5-3-8(12-2-1-7(14)10-9(1
    2)15)25-6(5)4-24-29(21,22
    ,23)11-27(16,17)26-28(18,
    19)20/h1-2,5-6,8,13,21-23
    H,3-4H2,(H,10,14,15)(H2,1
    1,16,17)(H2,18,19,20)/t5-
    ,6+,8+/m0/s1;
    VZYHSAMJZCSQOU-SHYZEUOFSA-N    		 O[CH]1C[CH](O[CH]1CO[P](O)(O)(O)N[P](O)(
    =O)O[P](O)(O)=O)N2C=CC(=O)NC2=O; C1C(C(O
    C1N2C=CC(=O)NC2=O)COP(NP(=O)(O)OP(=O)(O)
    O)(O)(O)O)O; P(O)(O)(O)(NP(=O)(O)OP(=O)(
    O)O)OCC1OC(CC1O)N2C(=O)NC(=O)C=C2; C1[C@
    @H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(N[P
    @@](=O)(O)OP(=O)(O)O)(O)(O)O)O; O[C@H]1C
    [C@@H](O[C@@H]1CO[P](O)(O)(O)N[P](O)(=O)
    O[P](O)(O)=O)N2C=CC(=O)NC2=O    		 2'-DEOXYURIDINE-5'-ALPHA,BETA-AMINOPHOSPHORANE-TRIPHOSPHATE
    38807
    UPS    		 0 C9 H13 N2 O7 P S InChI=1S/C9H13N2O7PS/c12-
    5-3-8(11-2-1-7(13)10-9(11
    )14)18-6(5)4-17-19(15,16)
    20/h1-2,5-6,8,12H,3-4H2,(
    H,10,13,14)(H2,15,16,20)/
    t5-,6+,8+/m0/s1;
    LGZBLTPUGKWVDT-SHYZEUOFSA-N    		 O=C1NC(=O)N(C=C1)C2OC(C(O)C2)COP(=S)(O)O
    ; O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=S)N
    2C=CC(=O)NC2=O; C1[C@@H]([C@H](O[C@H]1N2
    C=CC(=O)NC2=O)COP(=S)(O)O)O; C1C(C(OC1N2
    C=CC(=O)NC2=O)COP(=S)(O)O)O; O[CH]1C[CH]
    (O[CH]1CO[P](O)(O)=S)N2C=CC(=O)NC2=O    		 2'-deoxy-5'-O-thiophosphonouridine
    38808
    UPT    		 5 C9 H11 N2 O7 P S InChI=1S/C9H11N2O7PS/c12-
    3-4-6-7(18-19(15,20)17-6)
    8(16-4)11-2-1-5(13)10-9(1
    1)14/h1-2,4,6-8,12H,3H2,(
    H,15,20)(H,10,13,14)/t4-,
    6-,7-,8-,19-/m1/s1;
    OIDQHQCLWHMGIL-VQAIERIMSA-N    		 C1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@H
    ](O2)CO)O[P@@](=S)(O3)O; S=P1(OC2C(OC(C2
    O1)CO)N3C=CC(=O)NC3=O)O; C1=CN(C(=O)NC1=
    O)C2C3C(C(O2)CO)OP(=S)(O3)O; OC[CH]1O[CH
    ]([CH]2O[P](O)(=S)O[CH]12)N3C=CC(=O)NC3=
    O; OC[C@H]1O[C@H]([C@@H]2O[P@](O)(=S)O[C
    @H]12)N3C=CC(=O)NC3=O    		 1-[(2R,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-sulfidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4(1H,3H)-dione
    38809
    UPU
    ZINC000016052409    		 5 C18 H23 N4 O14 P InChI=1S/C18H23N4O14P/c23
    -5-7-14(13(28)16(34-7)22-
    4-2-10(25)20-18(22)30)36-
    37(31,32)33-6-8-11(26)12(
    27)15(35-8)21-3-1-9(24)19
    -17(21)29/h1-4,7-8,11-16,
    23,26-28H,5-6H2,(H,31,32)
    (H,19,24,29)(H,20,25,30)/
    t7-,8-,11-,12-,13-,14-,15
    -,16-/m1/s1;
    KXSPLNAXPMVUEC-NCOIDOBVSA-N    		 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OC
    3C(OC(C3O)N4C=CC(=O)NC4=O)CO)O)O; O=C1C=
    CN(C(=O)N1)C4OC(CO)C(OP(=O)(O)OCC3OC(N2C
    (=O)NC(=O)C=C2)C(O)C3O)C4O; C1=CN(C(=O)N
    C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@]
    (=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C
    =CC(=O)NC4=O)CO)O)O; OC[CH]1O[CH]([CH](O
    )[CH]1O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH
    ]2O)N3C=CC(=O)NC3=O)N4C=CC(=O)NC4=O; OC[
    C@H]1O[C@H]([C@H](O)[C@@H]1O[P@](O)(=O)O
    C[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O
    )NC3=O)N4C=CC(=O)NC4=O
    38810
    UPV
    ZINC000098209504    		 0 C15 H23 N2 O11 P InChI=1S/C15H23N2O11P/c1-
    15(2,3)13(20)26-7-25-11-1
    0(19)8(6-27-29(22,23)24)2
    8-12(11)17-5-4-9(18)16-14
    (17)21/h4-5,8,10-12,19H,6
    -7H2,1-3H3,(H,16,18,21)(H
    2,22,23,24)/t8-,10-,11-,1
    2-/m1/s1;
    AVEWAPSZWXGLGF-HJQYOEGKSA-N    		 CC(C)(C)C(=O)OCOC1C(C(OC1N2C=CC(=O)NC2=O
    )COP(=O)(O)O)O; CC(C)(C)C(=O)OCO[CH]1[CH
    ](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O)N
    C2=O; CC(C)(C)C(=O)OCO[C@@H]1[C@H](O)[C@
    @H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O
    ; O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(OC
    OC(=O)C(C)(C)C)C2O; CC(C)(C)C(=O)OCO[C@@
    H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)C
    OP(=O)(O)O)O    		 2'-O-{[(2,2-dimethylpropanoyl)oxy]methyl}uridine 5'-(dihydrogen phosphate)
    38811
    UPW    		 1 C14 H13 N4 O6 InChI=1S/C14H12N4O6/c19-1
    0-5-6-11(17-13(10)14(22)1
    5-7-12(20)21)16-8-1-3-9(4
    -2-8)18(23)24/h1-6H,7H2,(
    H4-,15,16,17,19,20,21,22,
    23,24)/p+1;
    ISGBDWMUHZDQRG-UHFFFAOYSA-O    		 c1cc(ccc1Nc2ccc(c(n2)C(=O)NCC(=O)O)O)[N+
    ](=O)O; OC(=O)CNC(=O)c1nc(Nc2ccc(cc2)[N+
    ](O)=O)ccc1O    		 2-[[6-[(4-nitrophenyl)amino]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid
    38812
    UPX
    ZINC000095920526    		 1 C20 H17 N7 O3 InChI=1S/C20H17N7O3/c1-12
    (25-26-20-21-9-10-22-20)1
    3-5-7-15(8-6-13)23-19(28)
    16-11-14-3-2-4-17(27(29)3
    0)18(14)24-16/h2-11,24H,1
    H3,(H,23,28)(H2,21,22,26)
    /b25-12+;
    ZRMHKCSZOJQCBI-BRJLIKDPSA-N    		 CC(=NNc1[nH]ccn1)c2ccc(NC(=O)c3[nH]c4c(c
    ccc4[N+]([O-])=O)c3)cc2; CC(=N\Nc1[nH]cc
    n1)/c2ccc(NC(=O)c3[nH]c4c(cccc4[N+]([O-]
    )=O)c3)cc2; CC(=NNc1[nH]ccn1)c2ccc(cc2)N
    C(=O)c3cc4cccc(c4[nH]3)[N+](=O)[O-]; C/C
    (=N\Nc1[nH]ccn1)/c2ccc(cc2)NC(=O)c3cc4cc
    cc(c4[nH]3)[N+](=O)[O-]; [O-][N+](=O)c2c
    ccc1cc(nc12)C(=O)Nc4ccc(/C(=N/Nc3nccn3)C
    )cc4    		 N-{4-[(1E)-N-1H-IMIDAZOL-2-YLETHANEHYDRAZONOYL]PHENYL}-7-NITRO-1H-INDOLE-2-CARBOXAMIDE
    38813
    UPZ
    ZINC000000027938    		 1 C10 H11 N3 O3 InChI=1S/C10H11N3O3/c1-3-
    16-10(15)7-5-11-8-4-9(14)
    12-13(8)6(7)2/h4-5H,3H2,1
    -2H3,(H,12,14);
    UGSAIASUGJTLIZ-UHFFFAOYSA-N    		 CCOC(=O)C1=C(C)N2NC(=O)C=C2N=C1; CCOC(=O
    )C1=C(N2C(=CC(=O)N2)N=C1)C    		 ethyl 7-methyl-2-oxidanylidene-1,3-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
    38814
    UQ    		 149 C59 H90 O4 InChI=1S/C59H90O4/c1-44(2
    )24-15-25-45(3)26-16-27-4
    6(4)28-17-29-47(5)30-18-3
    1-48(6)32-19-33-49(7)34-2
    0-35-50(8)36-21-37-51(9)3
    8-22-39-52(10)40-23-41-53
    (11)42-43-55-54(12)56(60)
    58(62-13)59(63-14)57(55)6
    1/h24,26,28,30,32,34,36,3
    8,40,42H,15-23,25,27,29,3
    1,33,35,37,39,41,43H2,1-1
    4H3/b45-26?,46-28?,47-30-
    ,48-32+,49-34+,50-36+,51-
    38-,52-40+,53-42-;
    ACTIUHUUMQJHFO-RECDIHICSA-N    		 CC1=C(C(=O)C(=C(C1=O)OC)OC)C\C=C(\C)/CCC
    =C(C)CC\C=C(\C)/CC\C=C(/C)\CC\C=C(/C)\CC
    \C=C(/C)\CC\C=C(\C)/CCC=C(C)CCC=C(C)CCC=
    C(C)C; CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C
    )CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C
    )CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C; O=C1
    C(=C(C(=O)C(OC)=C1OC)C)C/C=C(/C)CC\C=C(/
    C)CC/C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/
    C)CC/C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/
    C)C; COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(\C
    )CC\C=C(/C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C
    )CC\C=C(/C)CC\C=C(\C)CCC=C(C)CCC=C(C)CCC
    =C(C)C; COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(
    C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(
    C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C    		 Coenzyme Q10, (2Z,6E,10Z,14E,18E,22E,26Z)-isomer
    38815
    UQ0
    CHEMBL1812772
    ZINC000000155259    		 45 C9 H10 O4 InChI=1S/C9H10O4/c1-5-4-6
    (10)8(12-2)9(13-3)7(5)11/
    h4H,1-3H3;
    UIXPTCZPFCVOQF-UHFFFAOYSA-N    		 CC1=CC(=O)C(=C(C1=O)OC)OC; COC1=C(OC)C(=
    O)C(=CC1=O)C; O=C1C=C(C(=O)C(OC)=C1OC)C    		 2,3-DIMETHOXY-5-METHYL-1,4-BENZOQUINONE
    38816
    UQ1
    CHEMBL1236594
    DB08689
    ZINC000001559692    		 97 C14 H18 O4 InChI=1S/C14H18O4/c1-8(2)
    6-7-10-9(3)11(15)13(17-4)
    14(18-5)12(10)16/h6H,7H2,
    1-5H3;
    SOECUQMRSRVZQQ-UHFFFAOYSA-N    		 COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)C; CC1
    =C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C; O=C1C(
    =C(C(=O)C(OC)=C1OC)C)C\C=C(/C)C    		 UBIQUINONE-1
    38817
    UQ2
    CHEMBL1236595
    DB08690
    ZINC000001532641    		 39 C19 H26 O4 InChI=1S/C19H26O4/c1-12(2
    )8-7-9-13(3)10-11-15-14(4
    )16(20)18(22-5)19(23-6)17
    (15)21/h8,10H,7,9,11H2,1-
    6H3/b13-10+;
    SQQWBSBBCSFQGC-JLHYYAGUSA-N    		 CC1=C(C(=O)C(=C(C1=O)OC)OC)C\C=C(/C)\CCC
    =C(C)C; O=C1C(=C(C(=O)C(OC)=C1OC)C)C\C=C
    (/C)CC\C=C(/C)C; COC1=C(OC)C(=O)C(=C(C)C
    1=O)CC=C(C)CCC=C(C)C; COC1=C(OC)C(=O)C(=
    C(C)C1=O)C\C=C(/C)CCC=C(C)C; CC1=C(C(=O)
    C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)C    		 UBIQUINONE-2
    38818
    UQ3    		 3 C24 H40 N7 O18 P3 S InChI=1S/C24H40N7O18P3S/c
    1-12(32)23(37)53-7-6-26-1
    4(33)4-5-27-21(36)18(35)2
    4(2,3)9-46-52(43,44)49-51
    (41,42)45-8-13-17(48-50(3
    8,39)40)16(34)22(47-13)31
    -11-30-15-19(25)28-10-29-
    20(15)31/h10-13,16-18,22,
    32,34-35H,4-9H2,1-3H3,(H,
    26,33)(H,27,36)(H,41,42)(
    H,43,44)(H2,25,28,29)(H2,
    38,39,40)/t12-,13-,16-,17
    -,18+,22-/m1/s1;
    VIWKEBOLLIEAIL-AGCMQPJKSA-N    		 C[CH](O)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C
    )(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH](
    [CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc2
    3; CC(C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP
    (=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncn
    c3N)O)OP(=O)(O)O)O)O; C[C@H](C(=O)SCCNC(
    =O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O
    )(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc
    3c2ncnc3N)O)OP(=O)(O)O)O)O; CC(O)C(=O)SC
    CNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=
    O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O
    )(O)O; C[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[
    C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[
    C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)
    n2cnc3c(N)ncnc23    		 S-{(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2R)-2-hydroxypropanethioate;
    Lactyl-CoA
    38819
    UQ4    		 0 C9 H8 N4 O5 InChI=1S/C9H8N4O5/c14-7(1
    5)3-4-10-5-1-2-6(13(16)17
    )9-8(5)11-18-12-9/h1-2,10
    H,3-4H2,(H,14,15);
    MWTXZSDNHVFODA-UHFFFAOYSA-N    		 C(=O)(CCNc1c2c(c(cc1)N(=O)=O)non2)O; c1c
    c(c2c(c1NCCC(=O)O)non2)N(=O)=O; OC(=O)CC
    Nc1ccc(c2nonc12)[N](=O)=O    		 N-(7-nitro-2,1,3-benzoxadiazol-4-yl)-beta-alanine
    38820
    UQ5
    ZINC000058649852    		 24 C34 H50 O4 InChI=1S/C34H50O4/c1-24(2
    )14-10-15-25(3)16-11-17-2
    6(4)18-12-19-27(5)20-13-2
    1-28(6)22-23-30-29(7)31(3
    5)33(37-8)34(38-9)32(30)3
    6/h14,16,18,20,22H,10-13,
    15,17,19,21,23H2,1-9H3/b2
    5-16+,26-18+,27-20+,28-22
    +;
    NYFAQDMDAFCWPU-UVCHAVPFSA-N    		 CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(
    C)CCC=C(C)CCC=C(C)CCC=C(C)C; CC1=C(C(=O)
    C(=C(C1=O)OC)OC)C\C=C(/C)\CC\C=C(/C)\CC\
    C=C(/C)\CC\C=C(/C)\CCC=C(C)C; COC1=C(OC)
    C(=O)C(=C(C)C1=O)CC=C(C)CCC=C(C)CCC=C(C)
    CCC=C(C)CCC=C(C)C; COC1=C(OC)C(=O)C(=C(C
    )C1=O)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=
    C(/C)CCC=C(C)C; O=C1C(=C(C(=O)C(OC)=C1OC
    )C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/
    C)CC/C=C(/C)C    		 2,3-DIMETHOXY-5-METHYL-6-(3,11,15,19-TETRAMETHYL-EICOSA-2,6,10,14,18-PENTAENYL)-[1,4]BENZOQUINONE
    38821
    UQ6
    ZINC000064437272    		 36 C39 H60 O4 InChI=1S/C39H60O4/c1-28(2
    )16-11-17-29(3)18-12-19-3
    0(4)20-13-21-31(5)22-14-2
    3-32(6)24-15-25-33(7)26-2
    7-35-34(8)36(40)38(42-9)3
    9(43-10)37(35)41/h16,18,2
    0,22,24,26,40-41H,11-15,1
    7,19,21,23,25,27H2,1-10H3
    /b29-18+,30-20+,31-22-,32
    -24+,33-26+;
    DYOSCPIQEYRQEO-XQCASOQKSA-N    		 O(c1c(O)c(c(c(O)c1OC)C\C=C(/C)CC\C=C(/C)
    CC/C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)
    C)C)C; Cc1c(c(c(c(c1O)OC)OC)O)CC=C(C)CCC
    =C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C;
    Cc1c(c(c(c(c1O)OC)OC)O)C\C=C(/C)\CC\C=C(
    /C)\CC\C=C(\C)/CC\C=C(/C)\CC\C=C(/C)\CCC
    =C(C)C; COc1c(O)c(C)c(CC=C(C)CCC=C(C)CCC
    =C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)c(O)c1OC;
    COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C
    (\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1
    OC    		 5-(3,7,11,15,19,23-HEXAMETHYL-TETRACOSA-2,6,10,14,18,22-HEXAENYL)-2,3-DIMETHOXY-6-METHYL-BENZENE-1,4-DIOL
    38822
    UQ7
    ZINC000058649855    		 21 C44 H66 O4 InChI=1S/C44H66O4/c1-32(2
    )18-12-19-33(3)20-13-21-3
    4(4)22-14-23-35(5)24-15-2
    5-36(6)26-16-27-37(7)28-1
    7-29-38(8)30-31-40-39(9)4
    1(45)43(47-10)44(48-11)42
    (40)46/h18,20,22,24,26,28
    ,30H,12-17,19,21,23,25,27
    ,29,31H2,1-11H3/b33-20+,3
    4-22+,35-24+,36-26+,37-28
    +,38-30+;
    DBESHHFMIFSNRV-RJYQSXAYSA-N    		 CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(
    C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(
    C)C; COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C
    )CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C
    )CC\C=C(/C)CCC=C(C)C; COC1=C(OC)C(=O)C(=
    C(C)C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)
    CCC=C(C)CCC=C(C)CCC=C(C)C; O=C1C(=C(C(=O
    )C(OC)=C1OC)C)C\C=C(/C)CC\C=C(/C)CC\C=C(
    /C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(
    /C)C; CC1=C(C(=O)C(=C(C1=O)OC)OC)C\C=C(/
    C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C
    =C(/C)\CC\C=C(/C)\CCC=C(C)C    		 UBIQUINONE-7
    38823
    UQ8
    ZINC000058633050    		 141 C49 H74 O4 InChI=1S/C49H74O4/c1-36(2
    )20-13-21-37(3)22-14-23-3
    8(4)24-15-25-39(5)26-16-2
    7-40(6)28-17-29-41(7)30-1
    8-31-42(8)32-19-33-43(9)3
    4-35-45-44(10)46(50)48(52
    -11)49(53-12)47(45)51/h20
    ,22,24,26,28,30,32,34H,13
    -19,21,23,25,27,29,31,33,
    35H2,1-12H3/b37-22+,38-24
    +,39-26+,40-28+,41-30+,42
    -32+,43-34+;
    ICFIZJQGJAJRSU-SGHXUWJISA-N    		 CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(
    C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(
    C)CCC=C(C)C; CC1=C(C(=O)C(=C(C1=O)OC)OC)
    CC=C(C)CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\
    CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C
    )C; COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)CC
    C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CC
    C=C(C)CCC=C(C)C; O=C1C(=C(C(=O)C(OC)=C1O
    C)C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(
    /C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(
    /C)C; COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(C
    )\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C
    )\CC\C=C(C)\CC\C=C(C)\CCC=C(C)C    		 Ubiquinone-8;
    2,3-dimethoxy-5-methyl-6-[(6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-oc taen-1-yl]cyclohexa-2,5-diene-1,4-dione
    38824
    UQ9
    ZINC000098209509    		 47 C54 H82 O4 InChI=1S/C54H82O4/c1-40(2
    )22-14-23-41(3)24-15-25-4
    2(4)26-16-27-43(5)28-17-2
    9-44(6)30-18-31-45(7)32-1
    9-33-46(8)34-20-35-47(9)3
    6-21-37-48(10)38-39-50-49
    (11)51(55)53(57-12)54(58-
    13)52(50)56/h22,24,26,28,
    30,32,34,36,38H,14-21,23,
    25,27,29,31,33,35,37,39H2
    ,1-13H3/b41-24-,42-26+,43
    -28+,44-30+,45-32-,46-34+
    ,47-36+,48-38+;
    UUGXJSBPSRROMU-YJKFELPISA-N    		 COC1=C(OC)C(=O)C(=C(C)C1=O)C/C=C(C)/CC\C
    =C(C)\CC/C=C(C)/CC\C=C(C)/CC/C=C(C)/CC\C
    =C(C)\CC/C=C(C)/CC\C=C(C)/CCC=C(C)C; COC
    1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)CCC=C(C)C
    CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
    CC=C(C)CCC=C(C)C; CC1=C(C(=O)C(=C(C1=O)O
    C)OC)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\
    C=C(\C)/CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)
    \CC\C=C(\C)/CCC=C(C)C; O=C1C(=C(C(=O)C(O
    C)=C1OC)C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)C
    C/C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C
    C/C=C(/C)CC\C=C(/C)C; CC1=C(C(=O)C(=C(C1
    =O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)
    CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)
    C    		 Ubiquinone-9;
    2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14Z,18E,22E,26E,30Z)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18 ,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione
    38825
    UQA
    CHEMBL40
    DB01174
    ZINC000095588079    		 4 C12 H12 N2 O3 InChI=1S/C12H12N2O3/c1-2-
    12(8-6-4-3-5-7-8)9(15)13-
    11(17)14-10(12)16/h3-7H,2
    H2,1H3,(H2,13,14,15,16,17
    );
    DDBREPKUVSBGFI-UHFFFAOYSA-N    		 CCC1(C(=O)NC(=O)NC1=O)c2ccccc2; CCC1(C(N
    C(=O)NC1=O)=O)c2ccccc2    		 5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione;
    Phenobarbital
    38826
    UQB
    ZINC000002040653    		 1 C8 H10 F N O InChI=1S/C8H10FNO/c9-7-3-
    1-6(2-4-7)8(11)5-10/h1-4,
    8,11H,5,10H2/t8-/m0/s1;
    LPKXWVNNGWDLMT-QMMMGPOBSA-N    		 c1cc(ccc1[C@H](CN)O)F; NC[C@H](O)c1ccc(F
    )cc1; NC[CH](O)c1ccc(F)cc1; c1cc(ccc1C(C
    N)O)F    		 (1R)-2-amino-1-(4-fluorophenyl)ethanol;
    (1~{R})-2-azanyl-1-(4-fluorophenyl)ethanol
    38827
    UQC
    CHEMBL1499
    DB14681
    ZINC000004083557    		 2 C21 H28 O5 InChI=1S/C21H28O5/c1-19-7
    -5-13(23)9-12(19)3-4-14-1
    5-6-8-21(26,17(25)11-22)2
    0(15,2)10-16(24)18(14)19/
    h9,14-15,18,22,26H,3-8,10
    -11H2,1-2H3/t14-,15-,18+,
    19-,20-,21-/m0/s1;
    MFYSYFVPBJMHGN-ZPOLXVRWSA-N    		 C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](
    O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23; C[C]1
    2CCC(=O)C=C1CC[CH]3[CH]4CC[C](O)(C(=O)CO
    )[C]4(C)CC(=O)[CH]23; CC12CCC(=O)C=C1CCC
    3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C; C[C@]12C
    CC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C
    @H]3CC[C@@]4(C(=O)CO)O)C    		 Cortisone;
    (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-oxidanyl-17-(2-oxidanylethanoyl)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione;
    17alpha,21-Dihydroxypregn-4-ene-3,11,20-trione
    38828
    UQD
    CHEMBL4643810    		 1 C18 H16 Cl N5 O InChI=1S/C18H16ClN5O/c1-1
    0-2-4-11(5-3-10)15-16(25)
    18(23-9-22-15)24-14-7-6-1
    2(17(20)21)8-13(14)19/h2-
    9,25H,1H3,(H3,20,21)(H,22
    ,23,24);
    SNGWZJUYWHIFIM-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2ncnc(Nc3ccc(cc3Cl)C(N)=N)c2
    O; n2cnc(c1ccc(C)cc1)c(O)c2Nc3ccc(/C(N)=
    N)cc3Cl; [H]/N=C(\c1ccc(c(c1)Cl)Nc2c(c(n
    cn2)c3ccc(cc3)C)O)/N; Cc1ccc(cc1)c2c(c(n
    cn2)Nc3ccc(cc3Cl)C(=N)N)O    		 3-chloro-4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide
    38829
    UQE    		 2 C21 H20 N6 O5 S2 InChI=1S/C21H20N6O5S2/c28
    -16-6-4-14(5-7-16)11-18(2
    1(29)25-30)27-13-15(24-26
    -27)12-23-34(31,32)20-9-8
    -19(33-20)17-3-1-2-10-22-
    17/h1-10,13,18,23,28,30H,
    11-12H2,(H,25,29)/t18-/m0
    /s1;
    QHHWCHMBFWYFFS-SFHVURJKSA-N    		 ONC(=O)[CH](Cc1ccc(O)cc1)n2cc(CN[S](=O)(
    =O)c3sc(cc3)c4ccccn4)nn2; c1ccnc(c1)c2cc
    c(s2)S(=O)(=O)NCc3cn(nn3)C(Cc4ccc(cc4)O)
    C(=O)NO; c1ccnc(c1)c2ccc(s2)S(=O)(=O)NCc
    3cn(nn3)[C@@H](Cc4ccc(cc4)O)C(=O)NO; ONC
    (=O)[C@H](Cc1ccc(O)cc1)n2cc(CN[S](=O)(=O
    )c3sc(cc3)c4ccccn4)nn2    		 (2~{S})-3-(4-hydroxyphenyl)-~{N}-oxidanyl-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]propanamide
    38830
    UQG
    CHEMBL4636716    		 1 C18 H17 N5 O InChI=1S/C18H17N5O/c1-11-
    2-4-12(5-3-11)15-16(24)18
    (22-10-21-15)23-14-8-6-13
    (7-9-14)17(19)20/h2-10,24
    H,1H3,(H3,19,20)(H,21,22,
    23);
    FQSMNGLHSXWGEE-UHFFFAOYSA-N    		 [H]/N=C(\c1ccc(cc1)Nc2c(c(ncn2)c3ccc(cc3
    )C)O)/N; Cc1ccc(cc1)c2ncnc(Nc3ccc(cc3)C(
    N)=N)c2O; n2cnc(c1ccc(C)cc1)c(O)c2Nc3ccc
    (cc3)/C(N)=N; Cc1ccc(cc1)c2c(c(ncn2)Nc3c
    cc(cc3)C(=N)N)O    		 4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide
    38831
    UQH    		 2 C25 H36 N4 O4 InChI=1S/C25H36N4O4/c30-1
    6-22-24(32)25(33)23(31)15
    -29(22)11-4-2-1-3-9-26-20
    -13-18(17-7-8-17)12-19(14
    -20)21-6-5-10-27-28-21/h5
    -6,10,12-14,17,22-26,30-3
    3H,1-4,7-9,11,15-16H2/t22
    -,23+,24-,25-/m1/s1;
    LSJOTQOBANSWBZ-ZFFYZDHPSA-N    		 c1cc(nnc1)c2cc(cc(c2)NCCCCCCN3C[C@@H]([C
    @H]([C@@H]([C@H]3CO)O)O)O)C4CC4; OCC1C(O
    )C(O)C(O)CN1CCCCCCNc1cc(cc(c1)C1CC1)c1cc
    cnn1; OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCC
    CCCNc2cc(cc(c2)c3cccnn3)C4CC4; OC[C@@H]1
    [C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2cc
    (cc(c2)c3cccnn3)C4CC4; c1cc(nnc1)c2cc(cc
    (c2)NCCCCCCN3CC(C(C(C3CO)O)O)O)C4CC4    		 (2R,3R,4R,5S)-1-(6-{[(5M)-3-cyclopropyl-5-(pyridazin-3-yl)phenyl]amino}hexyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
    38832
    UQI    		 5 C22 H24 Cl2 N4 O2 S InChI=1S/C22H24Cl2N4O2S/c
    1-2-15-13-27(14-18-6-3-4-
    9-26-18)22(29)21-8-5-7-20
    (15)28(21)31(25,30)19-11-
    16(23)10-17(24)12-19/h2-4
    ,6,9-12,15,20-21,25H,1,5,
    7-8,13-14H2/t15-,20+,21-,
    31+/m0/s1;
    CQIWVXGAJXNGRQ-LXYCOFEWSA-N    		 C=C[C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2[S@@]
    (=N)(=O)c3cc(cc(c3)Cl)Cl)Cc4ccccn4; Clc1
    cc(Cl)cc(c1)[S](=N)(=O)N2[CH]3CCC[CH]2C(
    =O)N(C[CH]3C=C)Cc4ccccn4; C=CC1CN(C(=O)C
    2CCCC1N2S(=N)(=O)c3cc(cc(c3)Cl)Cl)Cc4ccc
    cn4; Clc1cc(Cl)cc(c1)[S@](=N)(=O)N2[C@@H
    ]3CCC[C@H]2C(=O)N(C[C@@H]3C=C)Cc4ccccn4    		 (1S,5S,6R)-10-[[3,5-bis(chloranyl)phenyl]sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
    38833
    UQJ
    CHEMBL4564314
    ZINC000083255316    		 4 C6 H7 F2 N3 O InChI=1S/C6H7F2N3O/c1-11-
    2-3(6(9)12)4(10-11)5(7)8/
    h2,5H,1H3,(H2,9,12);
    XNXCINUKGNQCEZ-UHFFFAOYSA-N    		 Cn1cc(C(N)=O)c(n1)C(F)F; Cn1cc(c(n1)C(F)
    F)C(=O)N; NC(=O)c1c(C(F)F)nn(c1)C    		 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
    38834
    UQK    		 1 C6 H9 N O5 InChI=1S/C6H9NO5/c1-6(2,5
    (11)12)7-3(8)4(9)10/h1-2H
    3,(H,7,8)(H,9,10)(H,11,12
    );
    ISTWWSBLMQHYIQ-UHFFFAOYSA-N    		 CC(C)(NC(=O)C(O)=O)C(O)=O; CC(C)(C(=O)O)
    NC(=O)C(=O)O    		 N-oxalyl-alpha-methylalanine;
    2-(carboxycarbonylamino)-2-methyl-propanoic acid
    38835
    UQL
    CHEMBL365751
    ZINC000028526198    		 1 C13 H17 Cl N2 InChI=1S/C13H17ClN2/c1-9-
    11(6-7-16(2)3)12-8-10(14)
    4-5-13(12)15-9/h4-5,8,15H
    ,6-7H2,1-3H3;
    KSYMELKKLOFABL-UHFFFAOYSA-N    		 Cc1c(c2cc(ccc2[nH]1)Cl)CCN(C)C; CN(C)CCc
    1c(C)[nH]c2ccc(Cl)cc12    		 2-(5-chloranyl-2-methyl-1~{H}-indol-3-yl)-N,N-dimethyl-ethanamine;
    ST1936
    38836
    UQM
    ZINC000013715694    		 4 C10 H12 N2 O2 InChI=1S/C10H12N2O2/c1-7(
    13)12-9-4-2-8(3-5-9)6-10(
    11)14/h2-5H,6H2,1H3,(H2,1
    1,14)(H,12,13);
    LYRQZGCDFPVILB-UHFFFAOYSA-N    		 NC(Cc1ccc(NC(C)=O)cc1)=O; CC(=O)Nc1ccc(C
    C(N)=O)cc1; CC(=O)Nc1ccc(cc1)CC(=O)N    		 N-[4-(2-amino-2-oxoethyl)phenyl]acetamide
    38837
    UQN    		 1 C16 H12 Br2 N2 InChI=1S/C16H12Br2N2/c1-1
    1-6-7-12(10-15(11)18)20-9
    -8-19-16(20)13-4-2-3-5-14
    (13)17/h2-10H,1H3;
    XGUIZHVZZCDSID-UHFFFAOYSA-N    		 Cc1ccc(cc1Br)n2ccnc2c3ccccc3Br 1-(3-bromanyl-4-methyl-phenyl)-2-(2-bromophenyl)imidazole
    38838
    UQO    		 2 C24 H37 N3 O10 S2 InChI=1S/C24H37N3O10S2/c1
    -15(2)12-18(21(29)26-19(2
    2(30)39(34,35)36)13-16-10
    -11-25-20(16)28)27-23(31)
    37-14-24(3,4)38(32,33)17-
    8-6-5-7-9-17/h5-9,15-16,1
    8-19,22,30H,10-14H2,1-4H3
    ,(H,25,28)(H,26,29)(H,27,
    31)(H,34,35,36)/t16-,18-,
    19-,22-/m0/s1;
    ATVOVJHWVGHVRU-FUOQNJDISA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC(C)(C)S(=O)(=O)c2ccccc2; CC(C
    )C[CH](NC(=O)OCC(C)(C)[S](=O)(=O)c1ccccc
    1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)
    (=O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H
    ]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OCC(
    C)(C)S(=O)(=O)c2ccccc2; CC(C)C[C@H](NC(=
    O)OCC(C)(C)[S](=O)(=O)c1ccccc1)C(=O)N[C@
    @H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=
    O; CC(C)CC(NC(=O)OCC(C)(C)S(=O)(=O)c1ccc
    cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O    		 (1S,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    38839
    UQS
    ZINC000035763759    		 6 C10 H10 F N3 InChI=1S/C10H10FN3/c11-10
    -4-2-1-3-8(10)5-12-9-6-13
    -14-7-9/h1-4,6-7,12H,5H2,
    (H,13,14);
    PDSIYANAENEXNZ-UHFFFAOYSA-N    		 c1ccc(c(c1)CNc2c[nH]nc2)F; n2ncc(NCc1ccc
    cc1F)c2; Fc1ccccc1CNc2c[nH]nc2    		 N-[(2-fluorophenyl)methyl]-1H-pyrazol-4-amine
    38840
    UQV
    ZINC000034331250    		 1 C10 H11 N O3 InChI=1S/C10H11NO3/c1-7(1
    2)11-9-5-3-2-4-8(9)6-10(1
    3)14/h2-5H,6H2,1H3,(H,11,
    12)(H,13,14);
    BOEMFEOUVXWWNZ-UHFFFAOYSA-N    		 CC(=O)Nc1ccccc1CC(=O)O; c1ccc(CC(=O)O)c(
    NC(C)=O)c1; CC(=O)Nc1ccccc1CC(O)=O    		 [2-(acetylamino)phenyl]acetic acid
    38841
    UQW    		 1 C17 H20 N2 O3 InChI=1S/C17H20N2O3/c1-3-
    15(22-16(20)4-2)17(21)18-
    10-9-12-11-19-14-8-6-5-7-
    13(12)14/h4-8,11,15,19H,2
    -3,9-10H2,1H3,(H,18,21)/t
    15-/m1/s1;
    UWYXREXKBLOKIU-OAHLLOKOSA-N    		 CC[C@H](C(=O)NCCc1c[nH]c2c1cccc2)OC(=O)C
    =C; CC[C@@H](OC(=O)C=C)C(=O)NCCc1c[nH]c2
    ccccc12; CCC(C(=O)NCCc1c[nH]c2c1cccc2)OC
    (=O)C=C; CC[CH](OC(=O)C=C)C(=O)NCCc1c[nH
    ]c2ccccc12    		 [(2R)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxidanylidene-butan-2-yl] prop-2-enoate;
    [(2~{R})-1-[2-(1~{H}-indol-3-yl)ethylamino]-1-oxidanylidene-butan-2-yl] prop-2-enoate
    38842
    UQX    		 1 C31 H30 N6 O3 InChI=1S/C31H30N6O3/c1-18
    -6-5-7-19(12-18)13-26(35-
    29(38)20-10-11-24-21(14-2
    0)16-33-36-24)31(40)37-17
    -27-23(15-28(37)30(39)32-
    2)22-8-3-4-9-25(22)34-27/
    h3-12,14,16,26,28,34H,13,
    15,17H2,1-2H3,(H,32,39)(H
    ,33,36)(H,35,38)/t26-,28-
    /m1/s1;
    WOUFYINLHLQZCW-IXCJQBJRSA-N    		 CNC(=O)[C@H]1Cc2c(CN1C(=O)[C@@H](Cc3cccc
    (C)c3)NC(=O)c4ccc5[nH]ncc5c4)[nH]c6ccccc
    26; Cc1cccc(c1)CC(C(=O)N2Cc3c(c4ccccc4[n
    H]3)CC2C(=O)NC)NC(=O)c5ccc6c(c5)cn[nH]6;
    CNC(=O)[CH]1Cc2c(CN1C(=O)[CH](Cc3cccc(C
    )c3)NC(=O)c4ccc5[nH]ncc5c4)[nH]c6ccccc26
    ; CNC(=O)C1Cc2c3ccccc3[NH]c2CN1C(=O)C(Cc
    1cccc(C)c1)NC(=O)c1cc2cn[NH]c2cc1; Cc1cc
    cc(c1)C[C@H](C(=O)N2Cc3c(c4ccccc4[nH]3)C
    [C@@H]2C(=O)NC)NC(=O)c5ccc6c(c5)cn[nH]6    		 (3R)-2-[N-(1H-indazole-5-carbonyl)-3-methyl-D-phenylalanyl]-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
    38843
    UQY
    ZINC000037869782    		 1 C7 H14 N2 O InChI=1S/C7H14N2O/c1-9-7(
    6(8)10)4-2-3-5-7/h9H,2-5H
    2,1H3,(H2,8,10);
    OESOTMQEPBMDID-UHFFFAOYSA-N    		 CNC1(CCCC1)C(N)=O; CNC1(CCCC1)C(=O)N; NC
    (=O)C1(CCCC1)NC    		 1-(methylamino)cyclopentane-1-carboxamide
    38844
    UQZ    		 1 C22 H24 N2 O5 InChI=1S/C22H24N2O5/c1-3-
    10-24(20(26)4-2)21(16-6-5
    -7-17(25)12-16)22(27)23-1
    3-15-8-9-18-19(11-15)29-1
    4-28-18/h4-9,11-12,21,25H
    ,2-3,10,13-14H2,1H3,(H,23
    ,27)/t21-/m0/s1;
    BMXUYKHPBOFWRQ-NRFANRHFSA-N    		 CCCN([C@@H](c1cccc(c1)O)C(=O)NCc2ccc3c(c
    2)OCO3)C(=O)C=C; CCCN([C@H](C(=O)NCc1ccc
    2OCOc2c1)c3cccc(O)c3)C(=O)C=C; CCCN(C(c1
    cccc(c1)O)C(=O)NCc2ccc3c(c2)OCO3)C(=O)C=
    C; CCCN([CH](C(=O)NCc1ccc2OCOc2c1)c3cccc
    (O)c3)C(=O)C=C    		 ~{N}-[(1~{S})-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-hydroxyphenyl)-2-oxidanylidene-ethyl]-~{N}-propyl-prop-2-enamide
    38845
    UR0    		 2 C19 H18 O3 InChI=1S/C19H18O3/c20-17(
    10-7-16-8-13-19(22)14-9-1
    6)4-2-1-3-15-5-11-18(21)1
    2-6-15/h1,3,5-14,21-22H,2
    ,4H2/b3-1+,10-7+;
    DWQICWYCQTTXLU-JKYUJIBQSA-N    		 c1cc(ccc1C=CCCC(=O)C=Cc2ccc(cc2)O)O; c1c
    c(ccc1/C=C/CCC(=O)/C=C/c2ccc(cc2)O)O; Oc
    1ccc(C=CCCC(=O)C=Cc2ccc(O)cc2)cc1; Oc1cc
    c(/C=C/CCC(=O)\C=C\c2ccc(O)cc2)cc1    		 1,7-bis(4-hydroxyphenyl)hepta-1,6-dien-3-one
    38846
    UR1
    ZINC000074942597    		 8 C7 H8 F N O2 S InChI=1S/C7H8FNO2S/c1-5-2
    -6(8)4-7(3-5)12(9,10)11/h
    2-4H,1H3,(H2,9,10,11);
    RMTMZIARFLDIKQ-UHFFFAOYSA-N    		 Cc1cc(F)cc(c1)[S](N)(=O)=O; Cc1cc(cc(c1)
    S(=O)(=O)N)F; c1c(S(N)(=O)=O)cc(C)cc1F    		 3-fluoro-5-methylbenzene-1-sulfonamide
    38847
    UR2
    CHEMBL420910
    DB01773
    ZINC000014880066    		 1 C25 H38 N3 O10 P InChI=1S/C25H38N3O10P/c1-
    27(15-5-8-18-6-3-2-4-7-18
    )24(33)21(13-14-22(29)30)
    26-25(34)28(17-23(31)32)1
    6-19-9-11-20(12-10-19)38-
    39(35,36)37/h9-12,18,21H,
    2-8,13-17H2,1H3,(H,26,34)
    (H,29,30)(H,31,32)(H2,35,
    36,37)/t21-/m0/s1;
    JSBQUMXQEBZYPW-NRFANRHFSA-N    		 CN(CCCC1CCCCC1)C(=O)[CH](CCC(O)=O)NC(=O)
    N(CC(O)=O)Cc2ccc(O[P](O)(O)=O)cc2; CN(CC
    CC1CCCCC1)C(=O)C(CCC(=O)O)NC(=O)N(Cc2ccc
    (cc2)OP(=O)(O)O)CC(=O)O; CN(CCCC1CCCCC1)
    C(=O)[C@H](CCC(=O)O)NC(=O)N(Cc2ccc(cc2)O
    P(=O)(O)O)CC(=O)O; CN(CCCC1CCCCC1)C(=O)[
    C@H](CCC(O)=O)NC(=O)N(CC(O)=O)Cc2ccc(O[P
    ](O)(O)=O)cc2; O=P(O)(O)Oc1ccc(cc1)CN(C(
    =O)NC(C(=O)N(CCCC2CCCCC2)C)CCC(=O)O)CC(=
    O)O    		 4-[3-CARBOXYMETHYL-3-(4-PHOSPHONOOXY-BENZYL)-UREIDO]-4-[(3-CYCLOHEXYL-PROPYL)-METHYL-CARBAMOYL]BUTYRIC ACID
    38848
    UR3
    CHEMBL215940
    ZINC000013517711    		 0 C10 H15 N2 O9 P InChI=1S/C10H15N2O9P/c1-1
    1-6(13)2-3-12(10(11)16)9-
    8(15)7(14)5(21-9)4-20-22(
    17,18)19/h2-3,5,7-9,14-15
    H,4H2,1H3,(H2,17,18,19)/t
    5-,7-,8-,9-/m1/s1;
    KZSHODFDDQCIMT-ZOQUXTDFSA-N    		 CN1C(=O)C=CN([C@@H]2O[C@H](CO[P](O)(O)=O
    )[C@@H](O)[C@H]2O)C1=O; O=P(O)(O)OCC2OC(
    N1C(=O)N(C(=O)C=C1)C)C(O)C2O; CN1C(=O)C=
    CN(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP
    (=O)(O)O)O)O; CN1C(=O)C=CN([CH]2O[CH](CO
    [P](O)(O)=O)[CH](O)[CH]2O)C1=O; CN1C(=O)
    C=CN(C1=O)C2C(C(C(O2)COP(=O)(O)O)O)O    		 3-METHYLURIDINE-5'-MONOPHOSHATE
    38849
    UR4
    ZINC000000355189    		 2 C12 H12 N2 O2 S InChI=1S/C12H12N2O2S/c1-1
    6-7-11(15)14-12-13-10(8-1
    7-12)9-5-3-2-4-6-9/h2-6,8
    H,7H2,1H3,(H,13,14,15);
    ZSDPCJILFHMGQO-UHFFFAOYSA-N    		 COCC(=O)Nc1scc(n1)c2ccccc2; COCC(=O)Nc1n
    c(cs1)c2ccccc2; n1c(csc1NC(COC)=O)c2cccc
    c2    		 2-methoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
    38850
    UR5
    CHEMBL133337
    ZINC000007992849    		 3 C6 H8 N2 O4 InChI=1S/C6H8N2O4/c9-5-2-
    1-7-3(6(10)11)4(2)12-8-5/
    h2-4,7H,1H2,(H,8,9)(H,10,
    11)/t2-,3-,4-/m0/s1;
    IOOKKDXVJPSSSC-HZLVTQRSSA-N    		 C1C2C(C(N1)C(=O)O)ONC2=O; OC(=O)[C@H]1NC
    [C@H]2[C@@H]1ONC2=O; C1[C@H]2[C@@H]([C@H
    ](N1)C(=O)O)ONC2=O; OC(=O)[CH]1NC[CH]2[C
    H]1ONC2=O    		 (+)-3-Hydroxy-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]isoxazole-6-carboxylic acid;
    (3~{a}~{S},6~{S},6~{a}~{S})-3-oxidanylidene-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-d][1,2]oxazole-6-carboxylic acid
    38851
    UR7
    ZINC000082503857    		 5 C8 H10 F N O2 S InChI=1S/C8H10FNO2S/c1-6-
    2-3-7(4-8(6)9)5-13(10,11)
    12/h2-4H,5H2,1H3,(H2,10,1
    1,12);
    BRGBJOARAPZJCN-UHFFFAOYSA-N    		 Cc1ccc(cc1F)CS(=O)(=O)N; Cc1ccc(C[S](N)(
    =O)=O)cc1F; c1(cc(F)c(C)cc1)CS(N)(=O)=O    		 1-(3-fluoro-4-methylphenyl)methanesulfonamide
    38852
    UR8
    ZINC000096330722    		 3 C6 H8 N2 O4 InChI=1S/C6H8N2O4/c9-5-2-
    1-7-3(6(10)11)4(2)12-8-5/
    h2-4,7H,1H2,(H,8,9)(H,10,
    11)/t2-,3-,4-/m1/s1;
    IOOKKDXVJPSSSC-BXXZVTAOSA-N    		 C1[C@@H]2[C@H]([C@@H](N1)C(=O)O)ONC2=O;
    OC(=O)[C@@H]1NC[C@@H]2[C@H]1ONC2=O; C1C2
    C(C(N1)C(=O)O)ONC2=O; OC(=O)[CH]1NC[CH]2
    [CH]1ONC2=O    		 (-)-3-Hydroxy-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]isoxazole-6-carboxylic acid;
    (3~{a}~{R},6~{R},6~{a}~{R})-3-oxidanylidene-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-d][1,2]oxazole-6-carboxylic acid
    38853
    UR9    		 1 C5 H6 O4 InChI=1S/C5H6O4/c1-9-5(8)
    3-2-4(6)7/h2-3H,1H3,(H,6,
    7)/b3-2+;
    NKHAVTQWNUWKEO-NSCUHMNNSA-N    		 COC(=O)C=CC(=O)O; COC(=O)/C=C/C(=O)O; CO
    C(=O)\C=C\C(O)=O; COC(=O)C=CC(O)=O    		 (E)-4-methoxy-4-oxidanylidene-but-2-enoic acid;
    Monomethyl fumarate
    38854
    URA
    CHEMBL566
    DB03419
    ZINC000000895045    		 178 C4 H4 N2 O2 InChI=1S/C4H4N2O2/c7-3-1-
    2-5-4(8)6-3/h1-2H,(H2,5,6
    ,7,8);
    ISAKRJDGNUQOIC-UHFFFAOYSA-N    		 O=C1NC=CC(=O)N1; O=C1C=CNC(=O)N1; C1=CNC
    (=O)NC1=O    		 URACIL
    38855
    URB
    CHEMBL144730
    ZINC000000967318    		 1 C4 H3 Br N2 O2 InChI=1S/C4H3BrN2O2/c5-2-
    1-6-4(9)7-3(2)8/h1H,(H2,6
    ,7,8,9);
    LQLQRFGHAALLLE-UHFFFAOYSA-N    		 BrC1=CNC(=O)NC1=O; C1=C(C(=O)NC(=O)N1)Br 5-bromopyrimidine-2,4(1H,3H)-dione;
    5-bromouracil
    38856
    URC
    CHEMBL792
    DB08844
    ZINC000002041003    		 60 C5 H4 N4 O3 InChI=1S/C5H4N4O3/c10-3-1
    -2(7-4(11)6-1)8-5(12)9-3/
    h(H4,6,7,8,9,10,11,12);
    LEHOTFFKMJEONL-UHFFFAOYSA-N    		 O=C1NC(=O)C2=C(N1)NC(=O)N2; C12=C(NC(=O)
    N1)NC(=O)NC2=O; O=C1C2=C(NC(=O)N1)NC(=O)
    N2    		 URIC ACID;
    7,9-DIHYDRO-1H-PURINE-2,6,8(3H)-TRIONE
    38857
    URD    		 8 C10 H13 N O6 InChI=1S/C10H13NO6/c12-4-
    6-8(15)9(16)10(17-6)11-2-
    1-5(13)3-7(11)14/h1-2,6,8
    -10,12,15-16H,3-4H2/t6-,8
    -,9-,10-/m1/s1;
    WIRVQQCUKDPURA-PEBGCTIMSA-N    		 C1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)O)O; C1C(
    =O)C=CN(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O
    2)CO)O)O; O=C1C=CN(C(=O)C1)C2OC(C(O)C2O)
    CO; OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O
    )CC2=O; OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)
    N2C=CC(=O)CC2=O    		 1-((2R,3R,4S,5R)-TETRAHYDRO-3,4-DIHYDROXY-5-(HYDROXYMETHYL)FURAN-2-YL)PYRIDINE-2,4(1H,3H)-DIONE;
    3-DEAZAURIDINE
    38858
    URE
    CHEMBL985
    DB03904
    ZINC000008214514    		 48 C H4 N2 O InChI=1S/CH4N2O/c2-1(3)4/
    h(H4,2,3,4);
    XSQUKJJJFZCRTK-UHFFFAOYSA-N    		 C(=O)(N)N; NC(N)=O; O=C(N)N UREA
    38859
    URF
    CHEMBL185
    DB00544
    ZINC000038212689    		 61 C4 H3 F N2 O2 InChI=1S/C4H3FN2O2/c5-2-1
    -6-4(9)7-3(2)8/h1H,(H2,6,
    7,8,9);
    GHASVSINZRGABV-UHFFFAOYSA-N    		 C1=C(C(=O)NC(=O)N1)F; FC1=CNC(=O)NC1=O 5-FLUOROURACIL
    38860
    URH    		 1 C21 H18 N2 O4 S InChI=1S/C21H18N2O4S/c22-
    28(26,27)19-12-10-18(11-1
    3-19)21(25)23-14-15-6-8-1
    7(9-7-15)20(24)16-4-2-1-3
    -5-16/h1-13H,14H2,(H,23,2
    5)(H2,22,26,27);
    DCTGUISEDAHGJU-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)c2ccc(cc2)CNC(=O)c3ccc(cc
    3)S(=O)(=O)N; N[S](=O)(=O)c1ccc(cc1)C(=O
    )NCc2ccc(cc2)C(=O)c3ccccc3    		 ~{N}-[[4-(phenylcarbonyl)phenyl]methyl]-4-sulfamoyl-benzamide
    38861
    URI
    CHEMBL100259
    DB02745
    ZINC000002583633    		 135 C9 H12 N2 O6 InChI=1S/C9H12N2O6/c12-3-
    4-6(14)7(15)8(17-4)11-2-1
    -5(13)10-9(11)16/h1-2,4,6
    -8,12,14-15H,3H2,(H,10,13
    ,16)/t4-,6-,7-,8-/m1/s1;
    DRTQHJPVMGBUCF-XVFCMESISA-N    		 OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2
    =O; C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]
    ([C@H](O2)CO)O)O; O=C1NC(=O)N(C=C1)C2OC(
    C(O)C2O)CO; C1=CN(C(=O)NC1=O)C2C(C(C(O2)
    CO)O)O; OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)
    N2C=CC(=O)NC2=O    		 URIDINE
    38862
    URJ
    CHEMBL4859249    		 2 C23 H22 F N5 O InChI=1S/C23H22FN5O/c1-15
    -25-13-10-21(26-15)29-14-
    2-3-18-19(29)8-9-20(27-18
    )23(11-12-23)28-22(30)16-
    4-6-17(24)7-5-16/h4-10,13
    H,2-3,11-12,14H2,1H3,(H,2
    8,30);
    KKAMMYSFTPLTDH-UHFFFAOYSA-N    		 c5(ccc(C(=O)NC1(CC1)c2ccc3c(n2)CCCN3c4cc
    nc(n4)C)cc5)F; Cc1nccc(n1)N2CCCc3c2ccc(n
    3)C4(CC4)NC(=O)c5ccc(cc5)F; Cc1nccc(n1)N
    2CCCc3nc(ccc23)C4(CC4)NC(=O)c5ccc(F)cc5    		 4-fluoro-N-{1-[5-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]cyclopropyl}benzamide
    38863
    URK    		 1 C20 H20 N2 O7 InChI=1S/C20H20N2O7/c1-4-
    17(23)29-19(13-8-10-15(11
    -9-13)22(25)26)20(24)21-1
    2-14-6-5-7-16(27-2)18(14)
    28-3/h4-11,19H,1,12H2,2-3
    H3,(H,21,24)/t19-/m0/s1;
    KRUSHXMEHBIKCV-IBGZPJMESA-N    		 COc1cccc(c1OC)CNC(=O)[C@H](c2ccc(cc2)[N+
    ](=O)[O-])OC(=O)C=C; COc1cccc(CNC(=O)[CH
    ](OC(=O)C=C)c2ccc(cc2)[N+]([O-])=O)c1OC;
    COc1cccc(c1OC)CNC(=O)C(c2ccc(cc2)[N+](=
    O)[O-])OC(=O)C=C; COc1cccc(CNC(=O)[C@@H]
    (OC(=O)C=C)c2ccc(cc2)[N+]([O-])=O)c1OC    		 [(1S)-2-[(2,3-dimethoxyphenyl)methylamino]-1-(4-nitrophenyl)-2-oxidanylidene-ethyl] prop-2-enoate;
    [(1~{S})-2-[(2,3-dimethoxyphenyl)methylamino]-1-(4-nitrophenyl)-2-oxidanylidene-ethyl] prop-2-enoate;
    FSP006
    38864
    URL    		 0 C7 H16 N2 O2 InChI=1S/C7H16N2O2/c1-5(2
    )3-6(8)4-9-7(10)11/h5-6,9
    H,3-4,8H2,1-2H3,(H,10,11)
    /t6-/m0/s1;
    MUXHOSWJKVCQIF-LURJTMIESA-N    		 CC(C)CC(CNC(=O)O)N; CC(C)C[C@@H](CNC(=O)
    O)N; CC(C)C[C@H](N)CNC(O)=O; CC(C)C[CH](
    N)CNC(O)=O    		 [(2~{S})-2-azanyl-4-methyl-pentyl]carbamic acid
    38865
    URM
    ZINC000064436301    		 7 C16 H26 N2 O16 P2 InChI=1S/C16H26N2O16P2/c1
    9-3-6-10(21)13(24)12(23)8
    (32-6)5-35(27,28)34-36(29
    ,30)31-4-7-11(22)14(25)15
    (33-7)18-2-1-9(20)17-16(1
    8)26/h1-2,6-8,10-15,19,21
    -25H,3-5H2,(H,27,28)(H,29
    ,30)(H,17,20,26)/t6-,7-,8
    -,10+,11-,12+,13+,14-,15-
    /m1/s1;
    WUPLBUVQIJIOHV-PPSAJGQHSA-N    		 OC[CH]1O[CH](C[P](O)(=O)O[P](O)(=O)OC[CH
    ]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[C
    H](O)[CH](O)[CH]1O; OC[C@H]1O[C@H](C[P](
    O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)
    [C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](
    O)[C@H]1O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)C
    OP(=O)(O)OP(=O)(CC3C(C(C(C(O3)CO)O)O)O)O
    )O)O; C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@
    H]([C@H](O2)CO[P@@](=O)(O)O[P@@](=O)(C[C
    @@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)
    O)O)O)O    		 (((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)methyl)phosphonic (((2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphoric) anhydride;
    Uridine diphospho methylene galactopyranose
    38866
    URN
    CHEMBL34076
    DB03826
    ZINC000001666585    		 7 C4 H6 N4 O2 InChI=1S/C4H6N4O2/c5-1-2(
    6)7-4(10)8-3(1)9/h5H2,(H4
    ,6,7,8,9,10);
    BBTNLADSUVOPPN-UHFFFAOYSA-N    		 O=C1NC(N)=C(N)C(=O)N1; NC1=C(N)C(=O)NC(=
    O)N1; C1(=C(NC(=O)NC1=O)N)N    		 5,6-DIAMINOPYRIMIDINE-2,4(1H,3H)-DIONE;
    5,6-DIAMINOURACIL
    38867
    URO
    CHEMBL1236602
    DB01971
    ZINC000034633903    		 6 C6 H6 N2 O2 InChI=1S/C6H6N2O2/c9-6(10
    )2-1-5-3-7-4-8-5/h1-4H,(H
    ,7,8)(H,9,10)/b2-1+;
    LOIYMIARKYCTBW-OWOJBTEDSA-N    		 OC(=O)C=Cc1c[nH]cn1; O=C(O)\C=C\c1ncnc1;
    OC(=O)\C=C\c1c[nH]cn1; c1c(nc[nH]1)C=CC
    (=O)O    		 (2E)-3-(1H-IMIDAZOL-4-YL)ACRYLIC ACID
    38868
    URP
    CHEMBL20962
    ZINC000082071923    		 26 C4 H8 N2 O3 InChI=1S/C4H8N2O3/c5-4(9)
    6-2-1-3(7)8/h1-2H2,(H,7,8
    )(H3,5,6,9);
    JSJWCHRYRHKBBW-UHFFFAOYSA-N    		 O=C(O)CCNC(=O)N; C(CNC(=O)N)C(=O)O; NC(=
    O)NCCC(O)=O    		 N-(AMINOCARBONYL)-BETA-ALANINE;
    N-CARBAMYL-BETA-ALANINE;
    BETA-UREIDOPROPIONATE
    38869
    URQ
    ZINC000094437770    		 1 C5 H10 N2 O3 InChI=1S/C5H10N2O3/c1-3(4
    (8)9)2-7-5(6)10/h3H,2H2,1
    H3,(H,8,9)(H3,6,7,10)/t3-
    /m0/s1;
    PHENTZNALBMCQD-VKHMYHEASA-N    		 C[CH](CNC(N)=O)C(O)=O; O=C(NCC(C(=O)O)C)
    N; CC(CNC(=O)N)C(=O)O; C[C@@H](CNC(=O)N)
    C(=O)O; C[C@@H](CNC(N)=O)C(O)=O    		 (2S)-3-(carbamoylamino)-2-methylpropanoic acid
    38870
    URR    		 4 C24 H37 N3 O9 S2 InChI=1S/C24H37N3O9S2/c1-
    15(2)12-18(27-23(31)36-14
    -24(3,4)37(32)17-8-6-5-7-
    9-17)21(29)26-19(22(30)38
    (33,34)35)13-16-10-11-25-
    20(16)28/h5-9,15-16,18-19
    ,22,30H,10-14H2,1-4H3,(H,
    25,28)(H,26,29)(H,27,31)(
    H,33,34,35)/t16-,18-,19-,
    22-,37?/m0/s1;
    SNFBJKJTJOFDKW-JGGWQLOYSA-N    		 CC(C)C[CH](NC(=O)OCC(C)(C)[S](=O)c1ccccc
    1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)
    (=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S
    (=O)(=O)O)NC(=O)OCC(C)(C)S(=O)c2ccccc2;
    CC(C)C[C@H](NC(=O)OCC(C)(C)[S](=O)c1cccc
    c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O
    )[S](O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H]
    (C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(
    =O)OCC(C)(C)S(=O)c2ccccc2; CC(C)CC(NC(=O
    )OCC(C)(C)S(=O)c1ccccc1)C(=O)NC(CC1CCNC1
    =O)C(O)S(=O)(=O)O    		 N~2~-(ethoxycarbonyl)-N-{(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide
    38871
    URS
    CHEMBL263376
    DB03694
    ZINC000003875720    		 11 C7 H8 N2 S InChI=1S/C7H8N2S/c8-7(10)
    9-6-4-2-1-3-5-6/h1-5H,(H3
    ,8,9,10);
    FULZLIGZKMKICU-UHFFFAOYSA-N    		 NC(=S)Nc1ccccc1; S=C(Nc1ccccc1)N; c1ccc(
    cc1)NC(=S)N    		 N-PHENYLTHIOUREA
    38872
    URT
    CHEMBL252036
    ZINC000029039067    		 0 C10 H11 F N5 O5 P InChI=1S/C10H11FN5O5P/c11
    -5-1-6(20-4-22(17,18)19)2
    1-10(5)16-3-15-7-8(12)13-
    2-14-9(7)16/h1-3,6,10H,4H
    2,(H2,12,13,14)(H2,17,18,
    19)/t6-,10+/m0/s1;
    MPSGQQOHTJUJKB-QUBYGPBYSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](OC[P](O)(O)=O
    )C=C3F; c1nc(c2c(n1)n(cn2)[C@H]3C(=C[C@H
    ](O3)OCP(=O)(O)O)F)N; c1nc(c2c(n1)n(cn2)
    C3C(=CC(O3)OCP(=O)(O)O)F)N; Nc1ncnc2n(cn
    c12)[C@@H]3O[C@H](OC[P](O)(O)=O)C=C3F    		 ({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxy}methyl)phosphonic acid
    38873
    URU
    ZINC000098209510    		 0 C20 H26 N5 O14 P InChI=1S/C20H26N5O14P/c26
    -11-1-3-24(19(32)22-11)17
    -14(29)8(10(39-17)7-37-40
    (34,35)36)5-13(28)21-6-9-
    15(30)16(31)18(38-9)25-4-
    2-12(27)23-20(25)33/h1-4,
    8-10,14-18,29-31H,5-7H2,(
    H,21,28)(H,22,26,32)(H,23
    ,27,33)(H2,34,35,36)/t8-,
    9-,10-,14-,15-,16-,17-,18
    -/m1/s1;
    WKTKVGCYUSOTBH-VKGBBMGNSA-N    		 O=P(O)(O)OCC2OC(N1C=CC(=O)NC1=O)C(O)C2CC
    (=O)NCC4OC(N3C(=O)NC(=O)C=C3)C(O)C4O; C1
    =CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)CC
    (=O)NCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O;
    C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@
    H](O2)COP(=O)(O)O)CC(=O)NC[C@@H]3[C@H]([
    C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O; O[
    CH]1[CH](O)[CH](O[CH]1CNC(=O)C[CH]2[CH](
    O)[CH](O[CH]2CO[P](O)(O)=O)N3C=CC(=O)NC3
    =O)N4C=CC(=O)NC4=O; O[C@H]1[C@@H](O)[C@@
    H](O[C@@H]1CNC(=O)C[C@H]2[C@@H](O)[C@@H]
    (O[C@@H]2CO[P](O)(O)=O)N3C=CC(=O)NC3=O)N
    4C=CC(=O)NC4=O
    38874
    URV    		 0 C6 H14 N2 O2 InChI=1S/C6H14N2O2/c1-4(2
    )5(7)3-8-6(9)10/h4-5,8H,3
    ,7H2,1-2H3,(H,9,10)/t5-/m
    1/s1;
    UNYZFPNKGAAKMS-RXMQYKEDSA-N    		 CC(C)[C@@H](CNC(=O)O)N; CC(C)C(CNC(=O)O)
    N; CC(C)[CH](N)CNC(O)=O; CC(C)[C@H](N)CN
    C(O)=O    		 [(2~{S})-2-azanyl-3-methyl-butyl]carbamic acid
    38875
    URW    		 1 C26 H24 F2 N6 O5 InChI=1S/C26H24F2N6O5/c1-
    14(23(36)30-2)34(13-17-5-
    3-4-6-20(17)39-26(27)28)2
    4(37)19-10-31-22(32-19)25
    (38)33-11-16-8-7-15(21(29
    )35)9-18(16)12-33/h3-12,1
    4,26H,13H2,1-2H3,(H2,29,3
    5)(H,30,36)(H,31,32)/t14-
    /m1/s1;
    QTSQRRSNHSLXPH-CQSZACIVSA-N    		 CNC(=O)[C@@H](C)N(Cc1ccccc1OC(F)F)C(=O)c
    2[nH]c(nc2)C(=O)n3cc4ccc(cc4c3)C(N)=O; C
    [C@H](C(=O)NC)N(Cc1ccccc1OC(F)F)C(=O)c2c
    nc([nH]2)C(=O)n3cc4ccc(cc4c3)C(=O)N; CNC
    (=O)[CH](C)N(Cc1ccccc1OC(F)F)C(=O)c2[nH]
    c(nc2)C(=O)n3cc4ccc(cc4c3)C(N)=O; CC(C(=
    O)NC)N(Cc1ccccc1OC(F)F)C(=O)c2cnc([nH]2)
    C(=O)n3cc4ccc(cc4c3)C(=O)N    		 2-[[5-[[2-[bis(fluoranyl)methoxy]phenyl]methyl-[(2~{R})-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]-1~{H}-imidazol-2-yl]carbonyl]isoindole-5-carboxamide
    38876
    URX
    ZINC000064436734    		 0 C12 H17 N2 O8 P InChI=1S/C12H17N2O8P/c1-6
    -4-12(5-21-23(18,19)20)9(
    16)8(6)10(22-12)14-3-2-7(
    15)13-11(14)17/h2-3,6,8-1
    0,16H,4-5H2,1H3,(H,13,15,
    17)(H2,18,19,20)/t6-,8-,9
    +,10-,12-/m1/s1;
    BIKPERMTZJFCSY-VOLLVAIWSA-N    		 C[CH]1C[C]2(CO[P](O)(O)=O)O[CH]([CH]1[CH
    ]2O)N3C=CC(=O)NC3=O; C[C@@H]1C[C@]2(CO[P
    ](O)(O)=O)O[C@H]([C@H]1[C@@H]2O)N3C=CC(=
    O)NC3=O; CC1CC2(C(C1C(O2)N3C=CC(=O)NC3=O
    )O)COP(=O)(O)O; C[C@@H]1C[C@]2([C@H]([C@
    @H]1[C@@H](O2)N3C=CC(=O)NC3=O)O)COP(=O)(
    O)O; O=P(O)(O)OCC23OC(N1C(=O)NC(=O)C=C1)
    C(C(C2)C)C3O    		 [(1R,3R,4R,5R,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-7-hydroxy-5-methyl-2-oxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
    38877
    URY    		 0 C22 H23 N5 O2 InChI=1S/C22H23N5O2/c28-2
    1(29)8-12-24-19-15-20(26-
    22(25-19)18-7-3-4-11-23-1
    8)27-13-9-16-5-1-2-6-17(1
    6)10-14-27/h1-7,11,15H,8-
    10,12-14H2,(H,28,29)(H,24
    ,25,26);
    AVZCPICCWKMZDT-UHFFFAOYSA-N    		 OC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCc4ccccc
    4CC3; C(O)(=O)CCNc3nc(nc(N2CCc1ccccc1CC2
    )c3)c4ncccc4; c1ccc2c(c1)CCN(CC2)c3cc(nc
    (n3)c4ccccn4)NCCC(=O)O    		 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid
    38878
    US0    		 1 C16 H17 F2 N5 O2 InChI=1S/C16H17F2N5O2/c17
    -10-5-9(6-11(18)7-10)15(2
    4)22-13-8-20-23-14(13)16(
    25)21-12-1-3-19-4-2-12/h5
    -8,12,19H,1-4H2,(H,20,23)
    (H,21,25)(H,22,24);
    NIHAFOURWLZLFN-UHFFFAOYSA-N    		 c1c(cc(cc1F)F)C(=O)Nc2c[nH]nc2C(=O)NC3CC
    NCC3; Fc1cc(F)cc(c1)C(=O)Nc2c[nH]nc2C(=O
    )NC3CCNCC3    		 4-[[3,5-bis(fluoranyl)phenyl]carbonylamino]-~{N}-piperidin-4-yl-1~{H}-pyrazole-3-carboxamide
    38879
    US1
    ZINC000058649559    		 0 C9 H13 N2 O7 P S InChI=1S/C9H13N2O7PS/c12-
    7-1-2-11(9(13)10-7)8-3-6(
    20)5(18-8)4-17-19(14,15)1
    6/h1-2,5-6,8,20H,3-4H2,(H
    ,10,12,13)(H2,14,15,16)/t
    5-,6+,8-/m1/s1;
    ITHXZXHCSXJEIA-GKROBHDKSA-N    		 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO
    P(=O)(O)O)S; O[P](O)(=O)OC[CH]1O[CH](C[C
    H]1S)N2C=CC(=O)NC2=O; O=C1NC(=O)N(C=C1)C
    2OC(C(S)C2)COP(=O)(O)O; C1C(C(OC1N2C=CC(
    =O)NC2=O)COP(=O)(O)O)S; O[P](O)(=O)OC[C@
    H]1O[C@H](C[C@@H]1S)N2C=CC(=O)NC2=O    		 2'-DEOXY-3'-THIOURIDINE 5'-(DIHYDROGEN PHOSPHATE)
    38880
    US2
    ZINC000058649560    		 0 C10 H15 N2 O8 P S InChI=1S/C10H15N2O8PS/c1-
    22-7-3-12(10(15)11-9(7)14
    )8-2-5(13)6(20-8)4-19-21(
    16,17)18/h3,5-6,8,13H,2,4
    H2,1H3,(H,11,14,15)(H2,16
    ,17,18)/t5-,6+,8+/m0/s1;
    BUQRVGJBJMBTPN-SHYZEUOFSA-N    		 CSC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)
    O2)C(=O)NC1=O; CSC1=CN(C(=O)NC1=O)[C@H]2
    C[C@@H]([C@H](O2)COP(=O)(O)O)O; CSC1=CN(
    C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O; O=C1
    NC(=O)N(C=C1SC)C2OC(C(O)C2)COP(=O)(O)O;
    CSC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O
    )=O)O2)C(=O)NC1=O    		 2'-deoxy-5-(methylsulfanyl)uridine 5'-(dihydrogen phosphate);
    5-SMe-deoxyuridine-5'-phosphate
    38881
    US3    		 0 C10 H15 N2 O7 P Se InChI=1S/C10H15N2O7PSe/c1
    -5-3-12(10(21)11-9(5)14)8
    -2-6(13)7(19-8)4-18-20(15
    ,16)17/h3,6-8,13H,2,4H2,1
    H3,(H,11,14,21)(H2,15,16,
    17)/t6-,7+,8+/m0/s1;
    NJOAZAGHIQNDNL-XLPZGREQSA-N    		 CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)
    =O)O2)C(=NC1=O)[SeH]; CC1=CN(C(=NC1=O)[S
    eH])[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
    ; CC1=CN(C(=NC1=O)[SeH])C2CC(C(O2)COP(=O
    )(O)O)O; CC1=CN([CH]2C[CH](O)[CH](CO[P](
    O)(O)=O)O2)C(=NC1=O)[SeH]; O=P(O)(O)OCC2
    OC(N1C(=NC(=O)C(=C1)C)[SeH])CC2O    		 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-methyl-2-selanylpyrimidin-4(1H)-one;
    2-Se-Thymidine-5'-phosphate
    38882
    US4
    ZINC000058649563    		 0 C21 H28 N7 O11 P InChI=1S/C21H28N7O11P/c1-
    10-4-27(21(31)26-20(10)30
    )16-3-12(14(39-16)6-37-40
    (32,33)34)36-9-35-5-13-11
    (29)2-15(38-13)28-8-25-17
    -18(22)23-7-24-19(17)28/h
    4,7-8,11-16,29H,2-3,5-6,9
    H2,1H3,(H2,22,23,24)(H,26
    ,30,31)(H2,32,33,34)/t11-
    ,12-,13+,14+,15+,16+/m0/s
    1;
    KEPSJDYQWMTMPP-KPRKPIBOSA-N    		 CC1=CN([C@H]2C[C@H](OCOC[C@H]3O[C@H](C[C
    @@H]3O)n4cnc5c(N)ncnc45)[C@@H](CO[P](O)(
    O)=O)O2)C(=O)NC1=O; O=C1C(=CN(C(=O)N1)C5
    OC(COP(=O)(O)O)C(OCOCC4OC(n3cnc2c(ncnc23
    )N)CC4O)C5)C; CC1=CN(C(=O)NC1=O)[C@H]2C[
    C@@H]([C@H](O2)COP(=O)(O)O)OCOC[C@@H]3[C
    @H](C[C@@H](O3)n4cnc5c4ncnc5N)O; CC1=CN(
    [CH]2C[CH](OCOC[CH]3O[CH](C[CH]3O)n4cnc5
    c(N)ncnc45)[CH](CO[P](O)(O)=O)O2)C(=O)NC
    1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)
    (O)O)OCOCC3C(CC(O3)n4cnc5c4ncnc5N)O    		 [(2R,3S,5R)-3-({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]methoxy}methoxy)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
    38883
    US5    		 0 C9 H13 N2 O8 P Se InChI=1S/C9H13N2O8PSe/c12
    -6-4(3-18-20(15,16)17)19-
    8(7(6)13)11-2-1-5(21)10-9
    (11)14/h1-2,4,6-8,12-13H,
    3H2,(H,10,14,21)(H2,15,16
    ,17)/t4-,6-,7-,8-/m1/s1;
    ZCQCFKOZDRTETH-XVFCMESISA-N    		 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(
    O)=O)N2C=CC(=NC2=O)[SeH]; C1=CN(C(=O)N=C
    1[SeH])C2C(C(C(O2)COP(=O)(O)O)O)O; O[CH]
    1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(
    =NC2=O)[SeH]; O=P(O)(O)OCC2OC(N1C(=O)N=C
    ([SeH])C=C1)C(O)C2O; C1=CN(C(=O)N=C1[SeH
    ])[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O
    )O)O)O    		 1-(5-O-phosphono-beta-D-ribofuranosyl)-4-selanylpyrimidin-2(1H)-one;
    4-Se-ribouridine-5'-phosphate
    38884
    US7
    CHEMBL4543970
    ZINC000000154150    		 4 C11 H16 N2 O2 S InChI=1S/C11H16N2O2S/c1-1
    6(14,15)11-4-2-10(3-5-11)
    13-8-6-12-7-9-13/h2-5,12H
    ,6-9H2,1H3;
    KNQFDOLIXOOIGX-UHFFFAOYSA-N    		 N2CCN(c1ccc(S(=O)(C)=O)cc1)CC2; C[S](=O)
    (=O)c1ccc(cc1)N2CCNCC2; CS(=O)(=O)c1ccc(
    cc1)N2CCNCC2    		 1-[4-(methylsulfonyl)phenyl]piperazine
    38885
    US8    		 1 C16 H16 N2 O2 S InChI=1S/C16H16N2O2S/c1-1
    0(19)17-16-13(15(20)18-12
    -7-8-12)9-14(21-16)11-5-3
    -2-4-6-11/h2-6,9,12H,7-8H
    2,1H3,(H,17,19)(H,18,20);
    XGQYGJKFUOSIIU-UHFFFAOYSA-N    		 CC(=O)Nc1c(cc(s1)c2ccccc2)C(=O)NC3CC3; C
    C(=O)Nc1sc(cc1C(=O)NC2CC2)c3ccccc3    		 2-acetamido-N-cyclopropyl-5-phenyl-thiophene-3-carboxamide;
    2-acetamido-~{N}-cyclopropyl-5-phenyl-thiophene-3-carboxamide
    38886
    US9
    ZINC000058024625    		 8 C15 H19 F3 N2 O4 S InChI=1S/C15H19F3N2O4S/c1
    -2-25(22,23)20-9-3-4-11(1
    0-20)14(21)19-12-5-7-13(8
    -6-12)24-15(16,17)18/h5-8
    ,11H,2-4,9-10H2,1H3,(H,19
    ,21)/t11-/m1/s1;
    BPAOPEQELJCSLA-LLVKDONJSA-N    		 CCS(=O)(=O)N1CCC[C@H](C1)C(=O)Nc2ccc(cc2
    )OC(F)(F)F; CC[S](=O)(=O)N1CCC[C@H](C1)C
    (=O)Nc2ccc(OC(F)(F)F)cc2; CC[S](=O)(=O)N
    1CCC[CH](C1)C(=O)Nc2ccc(OC(F)(F)F)cc2; O
    =S(=O)(CC)N1CCCC(C1)C(=O)Nc1ccc(OC(F)(F)
    F)cc1; CCS(=O)(=O)N1CCCC(C1)C(=O)Nc2ccc(
    cc2)OC(F)(F)F    		 (3R)-1-(ethanesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
    38887
    USA    		 1 C4 H5 N3 InChI=1S/C4H5N3/c5-3-4-6-
    1-2-7-4/h1-3,5H,(H,6,7)/b
    5-3+;
    CWGOCYXTOJEBFI-HWKANZROSA-N    		 n1ccnc1/C=N; [H]/N=C/c1[nH]ccn1; c1cnc([
    nH]1)C=N; N=Cc1[nH]ccn1    		 (E)-1-(1H-imidazol-2-yl)methanimine
    38888
    USB    		 4 C16 H25 N6 O8 P InChI=1S/C16H25N6O8P/c1-7
    (2)3-8(17)16(25)30-31(26,
    27)28-4-9-11(23)12(24)15(
    29-9)22-6-21-10-13(18)19-
    5-20-14(10)22/h5-9,11-12,
    15,23-24H,3-4,17H2,1-2H3,
    (H,26,27)(H2,18,19,20)/t8
    -,9+,11+,12+,15+/m0/s1;
    AXWPLGAOCISUCB-OPYVMVOTSA-N    		 CC(C)CC(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc
    3c2ncnc3N)O)O)N; CC(C)C[CH](N)C(=O)O[P](
    O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c
    (N)ncnc23; CC(C)C[C@H](N)C(=O)O[P](O)(=O
    )OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c
    (N)ncnc23; CC(C)C[C@@H](C(=O)OP(=O)(O)OC
    [C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncn
    c3N)O)O)N    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2~{S})-2-azanyl-4-methyl-pentanoate
    38889
    USC    		 0 C9 H9 N O6 S InChI=1S/C9H9NO6S/c1-17(1
    5,16)10-7-3-5(8(11)12)2-6
    (4-7)9(13)14/h2-4,10H,1H3
    ,(H,11,12)(H,13,14);
    RHRDZYNNRHDSCS-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O; O=S
    (=O)(Nc1cc(cc(c1)C(=O)O)C(=O)O)C; C[S](=
    O)(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O    		 5-[(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid
    38890
    USD    		 1 C5 H5 N3 InChI=1S/C5H5N3/c6-4-5-7-
    2-1-3-8-5/h1-4,6H/b6-4+;
    KSQIQMUQPXONCB-GQCTYLIASA-N    		 c1cnc(nc1)C=N; [H]/N=C/c1ncccn1; n1cccnc
    1/C=N; N=Cc1ncccn1    		 (E)-1-(pyrimidin-2-yl)methanimine
    38891
    USE
    CHEMBL520866
    ZINC000004098560    		 2 C21 H20 O11 InChI=1S/C21H20O11/c22-6-
    14-17(28)18(29)19(30)21(3
    2-14)16-11(26)4-10(25)15-
    12(27)5-13(31-20(15)16)7-
    1-2-8(23)9(24)3-7/h1-5,14
    ,17-19,21-26,28-30H,6H2/t
    14-,17-,18+,19-,21+/m1/s1;
    PLAPMLGJVGLZOV-VPRICQMDSA-N    		 c1cc(c(cc1C2=CC(=O)c3c(cc(c(c3O2)[C@H]4[
    C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
    )O)O; OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C
    @@H]1O)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccc(
    O)c(O)c4; c1cc(c(cc1C2=CC(=O)c3c(cc(c(c3
    O2)C4C(C(C(C(O4)CO)O)O)O)O)O)O)O; OC[CH]
    1O[CH]([CH](O)[CH](O)[CH]1O)c2c(O)cc(O)c
    3C(=O)C=C(Oc23)c4ccc(O)c(O)c4    		 Orientin;
    2-[3,4-bis(oxidanyl)phenyl]-8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one;
    5281675;
    2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
    38892
    USF    		 1 C27 H29 F N8 O2 InChI=1S/C27H29FN8O2/c1-1
    4(2)35-6-4-17-10-22(34-36
    (17)13-23(35)37)33-21-9-1
    6-8-18(24(28)25(29)20(16)
    12-31-21)19-11-32-27-26(1
    5(19)3)30-5-7-38-27/h8-12
    ,14,30H,4-7,13,29H2,1-3H3
    ,(H,31,33,34);
    JOMBGXFENCGRHG-UHFFFAOYSA-N    		 Cc1c(cnc2c1NCCO2)c3cc4cc(ncc4c(c3F)N)Nc5
    cc6n(n5)CC(=O)N(CC6)C(C)C; CC(C)N1CCc2cc
    (Nc3cc4cc(c(F)c(N)c4cn3)c5cnc6OCCNc6c5C)
    nn2CC1=O    		 2-[[8-azanyl-7-fluoranyl-6-(8-methyl-2,3-dihydro-1~{H}-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4~{H}-pyrazolo[1,5-d][1,4]diazepin-7-one;
    2-[8-Amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-isoquinolin-3-ylamino]-6-isopropyl-5,6-dihydro-4H-1,6,8a-triaza-azulen-7-one
    38893
    USG    		 1 C22 H25 F2 N O2 InChI=1S/C22H25F2NO2/c23-
    19-7-3-17(4-8-19)16-22(27
    )11-14-25(15-12-22)13-1-2
    -21(26)18-5-9-20(24)10-6-
    18/h3-10,27H,1-2,11-16H2;
    IYFJRQNDVZAPSQ-UHFFFAOYSA-N    		 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)Cc3ccc(F
    )cc3; C2CN(CCCC(c1ccc(cc1)F)=O)CCC2(Cc3c
    cc(cc3)F)O; c1cc(ccc1CC2(CCN(CC2)CCCC(=O
    )c3ccc(cc3)F)O)F    		 4-(4-benzyl-4-hydroxypiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
    38894
    USH
    ZINC000020268507    		 1 C14 H19 Cl N2 O3 InChI=1S/C14H19ClN2O3/c1-
    3-8-17(14(19)9-15)10-13(1
    8)16-11-6-4-5-7-12(11)20-
    2/h4-7H,3,8-10H2,1-2H3,(H
    ,16,18);
    NXCZZJXJRNCFHV-UHFFFAOYSA-N    		 CCCN(CC(=O)Nc1ccccc1OC)C(=O)CCl 2-[2-chloranylethanoyl(propyl)amino]-~{N}-(2-methoxyphenyl)ethanamide
    38895
    USI    		 2 C20 H19 N5 O InChI=1S/C20H19N5O/c1-26-
    16-4-2-3-14(10-16)18-11-1
    9(25-20(21)24-18)23-12-13
    -5-6-17-15(9-13)7-8-22-17
    /h2-11,22H,12H2,1H3,(H3,2
    1,23,24,25);
    DOZCEYNDPGHGAV-UHFFFAOYSA-N    		 COc1cccc(c1)c2cc(nc(n2)N)NCc3ccc4c(c3)cc
    [nH]4; COc1cccc(c1)c2cc(NCc3ccc4[nH]ccc4
    c3)nc(N)n2    		 ~{N}4-(1~{H}-indol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine
    38896
    USJ    		 1 C9 H11 N O2 InChI=1S/C9H11NO2/c1-10-8
    (11)6-4-2-3-5-7(6)9(10)12
    /h2-5,8-9,11-12H,1H3/t8-,
    9-/m0/s1;
    BYRKHPSEAHMOOE-IUCAKERBSA-N    		 CN1[C@H](c2ccccc2[C@@H]1O)O; c1cc2c(cc1)
    C(N(C2O)C)O; CN1C(c2ccccc2C1O)O; CN1[CH]
    (O)c2ccccc2[CH]1O; CN1[C@@H](O)c2ccccc2[
    C@@H]1O    		 (1S,3S)-2-methyl-2,3-dihydro-1H-isoindole-1,3-diol
    38897
    USK    		 4 C23 H23 N5 O5 S2 InChI=1S/C23H23N5O5S2/c29
    -20-8-6-16(7-9-20)12-18(1
    3-22(30)26-31)28-19(14-24
    -27-28)15-25-35(32,33)23-
    11-10-21(34-23)17-4-2-1-3
    -5-17/h1-11,14,18,25,29,3
    1H,12-13,15H2,(H,26,30)/t
    18-/m0/s1;
    YNJVRCJGXCXRMB-SFHVURJKSA-N    		 c1ccc(cc1)c2ccc(s2)S(=O)(=O)NCc3cnnn3[C@
    @H](Cc4ccc(cc4)O)CC(=O)NO; c1ccc(cc1)c2c
    cc(s2)S(=O)(=O)NCc3cnnn3C(Cc4ccc(cc4)O)C
    C(=O)NO; ONC(=O)C[CH](Cc1ccc(O)cc1)n2nnc
    c2CN[S](=O)(=O)c3sc(cc3)c4ccccc4; ONC(=O
    )C[C@H](Cc1ccc(O)cc1)n2nncc2CN[S](=O)(=O
    )c3sc(cc3)c4ccccc4    		 (3~{S})-4-(4-hydroxyphenyl)-~{N}-oxidanyl-3-[5-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]butanamide
    38898
    USL    		 2 C23 H24 F N3 O9 InChI=1S/C23H24FN3O9/c24-
    13-7-11-14(27(10-1-2-10)9
    -12(16(11)28)22(32)33)8-1
    5(13)25-3-5-26(6-4-25)21-
    19(31)17(29)18(30)20(36-2
    1)23(34)35/h3,5,7-10,17-2
    1,29-31H,1-2,4,6H2,(H,32,
    33)(H,34,35)/t17-,18-,19+
    ,20-,21+/m0/s1;
    CWGBMWFHBQHVMG-JRSUCEMESA-N    		 O=C(O)C1=CN(C2CC2)c2cc(c(F)cc2C1=O)N1CCN
    (C=C1)C1OC(C(O)C(O)C1O)C(=O)O; O[CH]1[CH
    ](O)[CH](O[CH]([CH]1O)C(O)=O)N2CCN(C=C2)
    c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5; O[C
    @@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O
    )=O)N2CCN(C=C2)c3cc4N(C=C(C(O)=O)C(=O)c4
    cc3F)C5CC5; c1c2c(cc(c1F)N3CCN(C=C3)[C@H
    ]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)
    O)O)N(C=C(C2=O)C(=O)O)C5CC5; c1c2c(cc(c1
    F)N3CCN(C=C3)C4C(C(C(C(O4)C(=O)O)O)O)O)N
    (C=C(C2=O)C(=O)O)C5CC5    		 3-carboxy-1-cyclopropyl-6-fluoro-7-(4-beta-D-glucopyranuronosyl-3,4-dihydropyrazin-1(2H)-yl)-4-oxo-1,4-dihydroquinoline
    38899
    USM
    ZINC000058649708    		 0 C10 H15 N2 O8 P S InChI=1S/C10H15N2O8PS/c1-
    22-8-7(14)5(4-19-21(16,17
    )18)20-9(8)12-3-2-6(13)11
    -10(12)15/h2-3,5,7-9,14H,
    4H2,1H3,(H,11,13,15)(H2,1
    6,17,18)/t5-,7-,8-,9-/m1/
    s1;
    NZYFPIYZUCYZKH-ZOQUXTDFSA-N    		 CSC1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
    ; CS[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]
    1N2C=CC(=O)NC2=O; CS[C@@H]1[C@@H]([C@H](
    O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O; CS
    [C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@
    H]1N2C=CC(=O)NC2=O; O=C1NC(=O)N(C=C1)C2O
    C(C(O)C2SC)COP(=O)(O)O    		 2'-S-methyl-2'-thiouridine 5'-(dihydrogen phosphate)
    38900
    USN    		 16 C44 H55 N6 Ni O13 InChI=1S/C44H56N6O13.Ni/c
    1-19-15-42(3)24(12-36(61)
    62)26-14-29-41(2,17-30(45
    )51)22(6-9-33(55)56)28(46
    -29)16-44-43(4,18-31(52)5
    0-44)23(7-10-34(57)58)27(
    49-44)13-25-21(11-35(59)6
    0)20(5-8-32(53)54)38(47-2
    5)37(39(19)63)40(42)48-26
    ;/h13,19-24,26,28H,5-12,1
    4-18H2,1-4H3,(H9,45,47,48
    ,49,50,51,52,53,54,55,56,
    57,58,59,60,61,62,63);/q;
    +1/p-1/t19-,20?,21?,22?,2
    3?,24?,26?,28?,41-,42-,43
    -,44-;/m0./s1;
    RAZHPFHMRANHAI-KFKQAULWSA-M    		 C[C@H]1C[C@]2(C(C3CC4=[N]5C(CC67[C@@](CC
    (=O)N6)(C(C8=[N]7[Ni]59[N]3=C2C(=C2N9C(=
    C8)C(C2CCC(=O)O)CC(=O)O)C1=O)CCC(=O)O)C)
    C([C@]4(C)CC(=O)N)CCC(=O)O)CC(=O)O)C; C[
    CH]1C[C]2(C)[CH](CC(O)=O)[CH]3CC4=N[CH](
    C[C]56NC(=O)C[C]5(C)[CH](CCC(O)=O)C(=N6)
    C=C7[CH](CC(O)=O)[CH](CCC(O)=O)C(=C(C1=O
    )C2=N3)[N]7[Ni])[CH](CCC(O)=O)[C]4(C)CC(
    N)=O; CC1CC2(C(C3CC4=[N]5C(CC67C(CC(=O)N
    6)(C(C8=[N]7[Ni]59[N]3=C2C(=C2N9C(=C8)C(
    C2CCC(=O)O)CC(=O)O)C1=O)CCC(=O)O)C)C(C4(
    C)CC(=O)N)CCC(=O)O)CC(=O)O)C; C[C@H]1C[C
    @@]2(C)[C@H](CC(O)=O)[C@@H]3CC4=N[C@@H](
    C[C@]56NC(=O)C[C@@]5(C)[C@@H](CCC(O)=O)C
    (=N6)C=C7[C@H](CC(O)=O)[C@H](CCC(O)=O)C(
    =C(C1=O)C2=N3)[N@@]7[Ni])[C@@H](CCC(O)=O
    )[C@]4(C)CC(N)=O    		 Dimethylated-F430 cofactor
    38901
    USP    		 1 C8 H10 N2 O2 InChI=1S/C8H10N2O2/c1-10-
    6-3-2-5(9)4-7(6)12-8(10)1
    1/h2-4,8,11H,9H2,1H3/t8-/
    m1/s1;
    SFDSWFBFHNEOAA-MRVPVSSYSA-N    		 CN1[CH](O)Oc2cc(N)ccc12; CN1c2ccc(cc2OC1
    O)N; CN1c2ccc(cc2O[C@H]1O)N; CN1[C@H](O)
    Oc2cc(N)ccc12; c1(ccc2c(c1)OC(O)N2C)N    		 (2R)-6-amino-3-methyl-2,3-dihydro-1,3-benzoxazol-2-ol
    38902
    USQ
    DB02554
    ZINC000008419260    		 1 C15 H24 N2 O19 P2 S InChI=1S/C15H24N2O19P2S/c
    18-7-1-2-17(15(24)16-7)13
    -11(22)8(19)5(33-13)3-32-
    37(25,26)36-38(27,28)35-1
    4-12(23)10(21)9(20)6(34-1
    4)4-39(29,30)31/h1-2,5-6,
    8-14,19-23H,3-4H2,(H,25,2
    6)(H,27,28)(H,16,18,24)(H
    ,29,30,31)/t5-,6-,8-,9-,1
    0+,11-,12-,13-,14-/m1/s1;
    FQANCGQCBCUSMI-JZMIEXBBSA-N    		 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP
    (=O)(O)OC3C(C(C(C(O3)CS(=O)(=O)O)O)O)O)O
    )O; O=P(OC1OC(C(O)C(O)C1O)CS(=O)(=O)O)(O
    )OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
    ; O[C@H]1[C@H](O)[C@@H](C[S](O)(=O)=O)O[
    C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[
    C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C
    @@H]1O; O[CH]1[CH](O)[CH](C[S](O)(=O)=O)
    O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]
    ([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH]1O; C
    1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H
    ](O2)CO[P@@](=O)(O)O[P@](=O)(O)O[C@@H]3[
    C@@H]([C@H]([C@@H]([C@H](O3)CS(=O)(=O)O)
    O)O)O)O)O    		 SULFOQUINOVOSE-URIDINE-C1,5'-DIPHOSPHATE
    38903
    USR    		 1 C18 H31 N O15 InChI=1S/C18H31NO15/c1-31
    -16-13(28)15(12(27)8(4-21
    )32-16)34-18(17(29)30)2-6
    (23)10(19-9(25)5-22)14(33
    -18)11(26)7(24)3-20/h6-8,
    10-16,20-24,26-28H,2-5H2,
    1H3,(H,19,25)(H,29,30)/t6
    -,7-,8+,10+,11+,12-,13-,1
    4+,15-,16+,18-/m0/s1;
    UWADXVSOESDFFH-VKYAEBFESA-N    		 COC1C(C(C(C(O1)CO)O)OC2(CC(C(C(O2)C(C(CO
    )O)O)NC(=O)CO)O)C(=O)O)O; CO[C@@H]1O[C@H
    ](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@H
    ](NC(=O)CO)[C@@H](O2)[C@H](O)[C@@H](O)CO
    )C(O)=O)[C@@H]1O; CO[CH]1O[CH](CO)[CH](O
    )[CH](O[C]2(C[CH](O)[CH](NC(=O)CO)[CH](O
    2)[CH](O)[CH](O)CO)C(O)=O)[CH]1O; OCC(O)
    C(O)C1OC(OC2C(O)C(OC)OC(CO)C2O)(CC(O)C1N
    C(=O)CO)C(=O)O; CO[C@H]1[C@@H]([C@@H]([C
    @H]([C@H](O1)CO)O)O[C@@]2(C[C@@H]([C@H](
    [C@H](O2)[C@H]([C@H](CO)O)O)NC(=O)CO)O)C
    (=O)O)O    		 methyl 3-O-[3,5-dideoxy-5-(2-hydroxyacetamido)-L-glycero-alpha-D-gulo-non-2-ulopyranonosyl]-beta-D-talopyranoside
    38904
    USS
    CHEMBL1108
    DB00450
    ZINC000019796080    		 1 C22 H22 F N3 O2 InChI=1S/C22H22FN3O2/c23-
    17-9-7-16(8-10-17)21(27)6
    -3-13-25-14-11-18(12-15-2
    5)26-20-5-2-1-4-19(20)24-
    22(26)28/h1-2,4-5,7-11H,3
    ,6,12-15H2,(H,24,28);
    RMEDXOLNCUSCGS-UHFFFAOYSA-N    		 Fc4ccc(C(=O)CCCN1CC=C(CC1)N2C(Nc3c2cccc3
    )=O)cc4; Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)N
    3C(=O)Nc4ccccc34; c1ccc2c(c1)NC(=O)N2C3=
    CCN(CC3)CCCC(=O)c4ccc(cc4)F    		 3-[1-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-2,3,4,5-tetrahydropyridin-4-yl]-1~{H}-benzimidazol-2-one;
    droperidol
    38905
    UST    		 1 C15 H13 N O3 S InChI=1S/C15H13NO3S/c17-1
    1-12-5-7-14(8-6-12)20(18,
    19)16-10-9-13-3-1-2-4-15(
    13)16/h1-8,11H,9-10H2;
    FSHRLRMRVJPKFZ-UHFFFAOYSA-N    		 c1ccc2c(c1)CCN2S(=O)(=O)c3ccc(cc3)C=O; O
    =Cc1ccc(cc1)[S](=O)(=O)N2CCc3ccccc23    		 4-(2,3-dihydroindol-1-ylsulfonyl)benzaldehyde
    38906
    USU    		 52 C27 H27 F N4 O3 InChI=1S/C27H27FN4O3/c1-1
    8-26(34)30(16-21-7-4-6-20
    -5-2-3-8-23(20)21)17-24-3
    1(14-13-25(33)32(18)24)27
    (35)29-15-19-9-11-22(28)1
    2-10-19/h2-12,18,24H,13-1
    7H2,1H3,(H,29,35)/t18-,24
    +/m0/s1;
    UJSSMRPTIGCTEH-MHECFPHRSA-N    		 CC1C(=O)N(CC2N1C(=O)CCN2C(=O)NCc3ccc(cc3
    )F)Cc4cccc5c4cccc5; C[C@H]1C(=O)N(C[C@H]
    2N1C(=O)CCN2C(=O)NCc3ccc(cc3)F)Cc4cccc5c
    4cccc5; Fc1ccc(cc1)CNC(=O)N1CCC(=O)N2C(C
    )C(=O)N(CC21)Cc1cccc2ccccc21; C[CH]1N2[C
    H](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(=O
    )NCc5ccc(F)cc5; C[C@@H]1N2[C@H](CN(Cc3cc
    cc4ccccc34)C1=O)N(CCC2=O)C(=O)NCc5ccc(F)
    cc5    		 (5S,6S,9aS)-N-[(4-fluorophenyl)methyl]-6-methyl-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide
    38907
    USV    		 2 C22 H23 Cl2 N3 O3 S InChI=1S/C22H23Cl2N3O3S/c
    1-2-15-13-26(14-18-6-3-4-
    9-25-18)22(28)21-8-5-7-20
    (15)27(21)31(29,30)19-11-
    16(23)10-17(24)12-19/h2-4
    ,6,9-12,15,20-21H,1,5,7-8
    ,13-14H2/t15-,20+,21-/m0/
    s1;
    KKMVHLSJYZVTJM-RVHYNSKXSA-N    		 Clc1cc(Cl)cc(c1)[S](=O)(=O)N2[CH]3CCC[CH
    ]2C(=O)N(C[CH]3C=C)Cc4ccccn4; C=C[C@H]1C
    N(C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c3cc(c
    c(c3)Cl)Cl)Cc4ccccn4; Clc1cc(Cl)cc(c1)[S
    ](=O)(=O)N2[C@@H]3CCC[C@H]2C(=O)N(C[C@@H
    ]3C=C)Cc4ccccn4; C=CC1CN(C(=O)C2CCCC1N2S
    (=O)(=O)c3cc(cc(c3)Cl)Cl)Cc4ccccn4    		 (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
    38908
    USW    		 1 C15 H12 Cl N O4 S InChI=1S/C15H12ClNO4S/c16
    -12-3-6-14-15(9-12)21-8-7
    -17(14)22(19,20)13-4-1-11
    (10-18)2-5-13/h1-6,9-10H,
    7-8H2;
    JBIHRNOVJUJFLI-UHFFFAOYSA-N    		 Clc1ccc2N(CCOc2c1)[S](=O)(=O)c3ccc(C=O)c
    c3; c1cc(ccc1C=O)S(=O)(=O)N2CCOc3c2ccc(c
    3)Cl    		 4-[(7-chloranyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde
    38909
    USX    		 1 C20 H20 N2 O5 InChI=1S/C20H20N2O5/c1-12
    (23)22-15-6-4-3-5-14(15)2
    0(25)16(22)9-13-7-8-17(18
    (10-13)26-2)27-11-19(21)2
    4/h3-8,10,16H,9,11H2,1-2H
    3,(H2,21,24)/t16-/m0/s1;
    DUXGCVPXJWCVOO-INIZCTEOSA-N    		 CC(=O)N1c2ccccc2C(=O)C1Cc3ccc(c(c3)OC)OC
    C(=O)N; CC(=O)N1c2ccccc2C(=O)[C@@H]1Cc3c
    cc(c(c3)OC)OCC(=O)N; COc1cc(C[CH]2N(C(C)
    =O)c3ccccc3C2=O)ccc1OCC(N)=O; COc1cc(C[C
    @@H]2N(C(C)=O)c3ccccc3C2=O)ccc1OCC(N)=O    		 2-[4-[[(2S)-1-ethanoyl-3-oxidanylidene-2H-indol-2-yl]methyl]-2-methoxy-phenoxy]ethanamide
    38910
    USY
    CHEMBL5192523    		 1 C11 H14 F N3 O InChI=1S/C11H14FN3O/c12-9
    -5-3-8(4-6-9)10(16)2-1-7-
    15-11(13)14/h3-6H,1-2,7H2
    ,(H4,13,14,15);
    JGRDPVUWSFRGMI-UHFFFAOYSA-N    		 [H]/N=C(/N)\NCCCC(=O)c1ccc(cc1)F; c1cc(c
    cc1C(=O)CCCNC(=N)N)F; C(=N)(\N)NCCCC(c1c
    cc(F)cc1)=O; NC(=N)NCCCC(=O)c1ccc(F)cc1    		 N-[4-(4-fluorophenyl)-4-oxobutyl]guanidine
    38911
    USZ    		 1 C28 H32 F N3 O2 InChI=1S/C28H32FN3O2/c1-5
    -25(33)32(24-13-11-22(12-
    14-24)28(2,3)4)26(21-9-7-
    16-30-19-21)27(34)31-17-1
    5-20-8-6-10-23(29)18-20/h
    6-14,16,18-19,26H,5,15,17
    H2,1-4H3,(H,31,34)/t26-/m
    1/s1;
    KGVPRQJQXHIIJH-AREMUKBSSA-N    		 CCC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccn
    c2)C(=O)NCCc3cccc(c3)F; CCC(=O)N([CH](C(
    =O)NCCc1cccc(F)c1)c2cccnc2)c3ccc(cc3)C(C
    )(C)C; CCC(=O)N(c1ccc(cc1)C(C)(C)C)C(c2c
    ccnc2)C(=O)NCCc3cccc(c3)F; CCC(=O)N([C@@
    H](C(=O)NCCc1cccc(F)c1)c2cccnc2)c3ccc(cc
    3)C(C)(C)C    		 ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{R})-2-[2-(3-fluorophenyl)ethylamino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]propanamide
    38912
    UT0    		 1 C19 H20 N2 O4 S InChI=1S/C19H20N2O4S/c1-4
    -25-19-8-6-15(13(2)22)11-
    17(19)20-16-7-5-14-9-10-2
    1(18(14)12-16)26(3,23)24/
    h5-12,20H,4H2,1-3H3;
    OCKRWFCZZXKGGR-UHFFFAOYSA-N    		 CCOc1ccc(cc1Nc2ccc3ccn(c3c2)[S](C)(=O)=O
    )C(C)=O; CCOc1ccc(cc1Nc2ccc3ccn(c3c2)S(=
    O)(=O)C)C(=O)C    		 1-[4-ethoxy-3-[(1-methylsulfonylindol-6-yl)amino]phenyl]ethanone;
    UT07C
    38913
    UT2
    CHEMBL3431003
    ZINC000009662887    		 3 C19 H17 N3 O7 S2 InChI=1S/C19H17N3O7S2/c1-
    28-14-6-3-12(4-7-14)21-31
    (26,27)17-11-13(5-8-15(17
    )29-2)20-19(23)16-9-10-18
    (30-16)22(24)25/h3-11,21H
    ,1-2H3,(H,20,23);
    DYOXCKGIGMXWNR-UHFFFAOYSA-N    		 COc1ccc(N[S](=O)(=O)c2cc(NC(=O)c3sc(cc3)
    [N](=O)=O)ccc2OC)cc1; COc1ccc(cc1)NS(=O)
    (=O)c2cc(ccc2OC)NC(=O)c3ccc(s3)N(=O)=O    		 N-{4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl}-5-nitrothiophene-2-carboxamide;
    ~{N}-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-5-nitro-thiophene-2-carboxamide;
    N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-5-nitro-thiophene-2-carboxamide
    38914
    UT4    		 2 C19 H18 N2 O4 S InChI=1S/C19H18N2O4S/c22-
    14-10-17(21-5-3-20-4-6-21
    )25-18-13(11-26-19(14)18)
    12-1-2-15-16(9-12)24-8-7-
    23-15/h1-2,9-11,20H,3-8H2;
    QRWUATIRJXRWLX-UHFFFAOYSA-N    		 O=C1C=C(Oc2c1scc2c3ccc4OCCOc4c3)N5CCNCC5
    ; c1cc2c(cc1c3csc4c3OC(=CC4=O)N5CCNCC5)O
    CCO2; C2(C=C(N1CCNCC1)Oc3c2scc3c5ccc4OCC
    Oc4c5)=O    		 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(piperazin-1-yl)-7H-thieno[3,2-b]pyran-7-one
    38915
    UT5    		 1 C20 H21 F N4 O2 InChI=1S/C20H21FN4O2/c1-1
    1(26)23-14-5-3-12(9-14)19
    -24-18-16(7-8-22-20(18)25
    -19)15-6-4-13(21)10-17(15
    )27-2/h4,6-8,10,12,14H,3,
    5,9H2,1-2H3,(H,23,26)(H,2
    2,24,25)/t12-,14-/m1/s1;
    KPPLCUYUCVJBTH-TZMCWYRMSA-N    		 CC(=O)NC1CCC(C1)c2[nH]c3c(ccnc3n2)c4ccc(
    cc4OC)F; COc1cc(F)ccc1c2ccnc3nc([nH]c23)
    [C@@H]4CC[C@H](C4)NC(C)=O; CC(=O)N[C@@H]
    1CC[C@H](C1)c2[nH]c3c(ccnc3n2)c4ccc(cc4O
    C)F; COc1cc(F)ccc1c2ccnc3nc([nH]c23)[CH]
    4CC[CH](C4)NC(C)=O    		 N-((1R,3R)-3-(7-(4-fluoro-2-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl)cyclopentyl)acetamide;
    ~{N}-[(1~{R},3~{R})-3-[7-(4-fluoranyl-2-methoxy-phenyl)-1~{H}-imidazo[4,5-b]pyridin-2-yl]cyclopentyl]ethanamide
    38916
    UT6    		 2 C22 H23 Cl2 N3 O2 S InChI=1S/C22H23Cl2N3O2S/c
    1-2-15-13-26(14-18-6-3-4-
    9-25-18)22(28)21-8-5-7-20
    (15)27(21)30(29)19-11-16(
    23)10-17(24)12-19/h2-4,6,
    9-12,15,20-21H,1,5,7-8,13
    -14H2/t15-,20+,21-,30+/m0
    /s1;
    YFTZNIHUDDONNU-MIQCLTDXSA-N    		 Clc1cc(Cl)cc(c1)[S@@](=O)N2[C@@H]3CCC[C@
    H]2C(=O)N(C[C@@H]3C=C)Cc4ccccn4; C=C[C@H
    ]1CN(C(=O)[C@@H]2CCC[C@H]1N2[S@](=O)c3cc
    (cc(c3)Cl)Cl)Cc4ccccn4; Clc1cc(Cl)cc(c1)
    [S](=O)N2[CH]3CCC[CH]2C(=O)N(C[CH]3C=C)C
    c4ccccn4; C=CC1CN(C(=O)C2CCCC1N2S(=O)c3c
    c(cc(c3)Cl)Cl)Cc4ccccn4    		 (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfinyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
    38917
    UT7    		 2 C21 H36 N7 O17 P3 InChI=1S/C21H36N7O17P3/c1
    -21(2,16(32)19(33)24-4-3-
    12(30)23-5-6-29)8-42-48(3
    9,40)45-47(37,38)41-7-11-
    15(44-46(34,35)36)14(31)2
    0(43-11)28-10-27-13-17(22
    )25-9-26-18(13)28/h9-11,1
    4-16,20,29,31-32H,3-8H2,1
    -2H3,(H,23,30)(H,24,33)(H
    ,37,38)(H,39,40)(H2,22,25
    ,26)(H2,34,35,36)/t11-,14
    -,15-,16+,20-/m1/s1;
    JHUGPYYCEXFQAL-IBOSZNHHSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](
    [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(
    O)O)[C@H](C(=O)NCCC(=O)NCCO)O; CC(C)(COP
    (=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncn
    c3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCO)O;
    CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH
    ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[CH](O)C(=O)NCCC(=O)NCCO; CC(C)(CO[P
    ](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](
    O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[
    C@@H](O)C(=O)NCCC(=O)NCCO; OCCNC(=O)CCNC
    (C(O)C(COP(OP(O)(=O)OCC1C(OP(O)(O)=O)C(O
    )C(O1)n3c2ncnc(c2nc3)N)(O)=O)(C)C)=O    		 oxa(dethia)-CoA;
    [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-[(2-hydroxyethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate
    38918
    UT8    		 1 C16 H15 N O5 S InChI=1S/C16H15NO5S/c1-21
    -13-4-7-15-16(10-13)22-9-
    8-17(15)23(19,20)14-5-2-1
    2(11-18)3-6-14/h2-7,10-11
    H,8-9H2,1H3;
    MLUUQFXYDBEHMS-UHFFFAOYSA-N    		 COc1ccc2N(CCOc2c1)[S](=O)(=O)c3ccc(C=O)c
    c3; COc1ccc2c(c1)OCCN2S(=O)(=O)c3ccc(cc3
    )C=O    		 4-[(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde
    38919
    UTA    		 5 C23 H38 N7 O18 P3 InChI=1S/C23H38N7O18P3/c1
    -12(31)43-7-6-25-14(32)4-
    5-26-21(35)18(34)23(2,3)9
    -45-51(41,42)48-50(39,40)
    44-8-13-17(47-49(36,37)38
    )16(33)22(46-13)30-11-29-
    15-19(24)27-10-28-20(15)3
    0/h10-11,13,16-18,22,33-3
    4H,4-9H2,1-3H3,(H,25,32)(
    H,26,35)(H,39,40)(H,41,42
    )(H2,24,27,28)(H2,36,37,3
    8)/t13-,16-,17-,18+,22-/m
    1/s1;
    YTFJZNGIRMRBLL-ZSJPKINUSA-N    		 n1cnc2c(c1N)ncn2C3C(O)C(C(O3)COP(O)(=O)O
    P(OCC(C)(C)C(C(NCCC(NCCOC(C)=O)=O)=O)O)(
    =O)O)OP(O)(O)=O; CC(=O)OCCNC(=O)CCNC(=O)
    C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1
    )n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CC(=O)OC
    CNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O
    P(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n
    2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CC(=O)OCCN
    C(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O
    [P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](
    O)(O)=O)n2cnc3c(N)ncnc23; CC(=O)OCCNC(=O
    )CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P]
    (O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P
    ](O)(O)=O)n2cnc3c(N)ncnc23    		 acetyl-oxa(dethia)-CoA;
    (3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl acetate
    38920
    UTB
    CHEMBL3797341
    ZINC000196517088    		 0 C27 H20 N2 O5 InChI=1S/C27H20N2O5/c30-1
    4-22-21(31)12-23(34-22)29
    -13-19(26(32)28-27(29)33)
    9-5-15-4-6-18-8-7-16-2-1-
    3-17-10-11-20(15)25(18)24
    (16)17/h1-4,6-8,10-11,13,
    21-23,30-31H,12,14H2,(H,2
    8,32,33)/t21-,22+,23+/m0/
    s1;
    SBUWMUFDYOCKMX-YTFSRNRJSA-N    		 OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C#Cc3ccc4
    ccc5cccc6ccc3c4c56)C(=O)NC2=O; c1cc2ccc3
    ccc(c4c3c2c(c1)cc4)C#CC5=CN(C(=O)NC5=O)[
    C@H]6C[C@@H]([C@H](O6)CO)O; OC[CH]1O[CH]
    (C[CH]1O)N2C=C(C#Cc3ccc4ccc5cccc6ccc3c4c
    56)C(=O)NC2=O; c1cc2ccc3ccc(c4c3c2c(c1)c
    c4)C#CC5=CN(C(=O)NC5=O)C6CC(C(O6)CO)O    		 1-[(2~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-(2-pyren-1-ylethynyl)pyrimidine-2,4-dione
    38921
    UTC
    CHEMBL2312139
    ZINC000003960089    		 26 C33 H32 N4 O4 InChI=1S/C33H32N4O4/c38-2
    7-15-13-23(14-16-27)19-29
    -32(40)35(21-26-11-6-10-2
    5-9-4-5-12-28(25)26)22-30
    -36(18-17-31(39)37(29)30)
    33(41)34-20-24-7-2-1-3-8-
    24/h1-16,29-30,38H,17-22H
    2,(H,34,41)/t29-,30+/m0/s
    1;
    HQWTUOLCGKIECB-XZWHSSHBSA-N    		 Oc1ccc(C[C@@H]2N3[C@H](CN(Cc4cccc5ccccc4
    5)C2=O)N(CCC3=O)C(=O)NCc6ccccc6)cc1; c1c
    cc(cc1)CNC(=O)N2CCC(=O)N3[C@@H]2CN(C(=O)
    [C@@H]3Cc4ccc(cc4)O)Cc5cccc6c5cccc6; Oc1
    ccc(C[CH]2N3[CH](CN(Cc4cccc5ccccc45)C2=O
    )N(CCC3=O)C(=O)NCc6ccccc6)cc1; Oc1ccc(cc
    1)CC1C(=O)N(CC2N1C(=O)CCN2C(=O)NCc1ccccc
    1)Cc1cccc2ccccc21; c1ccc(cc1)CNC(=O)N2CC
    C(=O)N3C2CN(C(=O)C3Cc4ccc(cc4)O)Cc5cccc6
    c5cccc6    		 (5R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide
    38922
    UTD
    CHEMBL3544895    		 1 C21 H21 Cl F N O InChI=1S/C21H21ClFNO/c22-
    19-7-3-16(4-8-19)17-11-14
    -24(15-12-17)13-1-2-21(25
    )18-5-9-20(23)10-6-18/h3-
    11H,1-2,12-15H2;
    ZNOLNAPJKOYTHY-UHFFFAOYSA-N    		 Fc3ccc(C(=O)CCCN1CC=C(CC1)c2ccc(cc2)Cl)c
    c3; Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)c3ccc(
    Cl)cc3; c1cc(ccc1C2=CCN(CC2)CCCC(=O)c3cc
    c(cc3)F)Cl    		 4-(4-cyclohexyl-3,4-dihydro-2~{H}-pyridin-1-yl)-1-(4-$l^{2}-fluoranylcyclohexa-1,3,5-trien-1-yl)butan-1-one
    38923
    UTE
    CHEMBL5220488    		 4 C20 H14 F3 N3 O3 InChI=1S/C20H14F3N3O3/c1-
    11-5-3-4-6-15(11)29-16-8-
    14(12(2)7-13(16)10-24)26-
    18(27)9-17(20(21,22)23)25
    -19(26)28/h3-9H,1-2H3,(H,
    25,28);
    XSDNYWMZDXTSBT-UHFFFAOYSA-N    		 Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)F
    )c(C)cc2C#N; Cc1ccccc1Oc2cc(c(cc2C#N)C)N
    3C(=O)C=C(NC3=O)C(F)(F)F    		 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile;
    4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile
    38924
    UTF    		 2 C43 H58 N6 O8 InChI=1S/C43H58N6O8/c1-28
    -39(53)44-23-11-8-16-33(4
    2(56)57)47-36(51)26-43(21
    -9-10-22-43)27-37(52)48-3
    4(40(54)45-28)24-30-17-19
    -32(20-18-30)46-41(55)38(
    31-14-6-3-7-15-31)49-35(5
    0)25-29-12-4-2-5-13-29/h2
    ,4-5,12-13,17-20,28,31,33
    -34,38H,3,6-11,14-16,21-2
    7H2,1H3,(H,44,53)(H,45,54
    )(H,46,55)(H,47,51)(H,48,
    52)(H,49,50)(H,56,57)/t28
    -,33+,34+,38+/m1/s1;
    LUYWYJLWEKKDHF-GNAOABQFSA-N    		 C[C@H]1NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H](N
    C(=O)Cc3ccccc3)C4CCCCC4)cc2)NC(=O)CC5(CC
    CC5)CC(=O)N[C@@H](CCCCNC1=O)C(O)=O; C[C@
    @H]1C(=O)NCCCC[C@H](NC(=O)CC2(CCCC2)CC(=
    O)N[C@H](C(=O)N1)Cc3ccc(cc3)NC(=O)[C@H](
    C4CCCCC4)NC(=O)Cc5ccccc5)C(=O)O; C[CH]1N
    C(=O)[CH](Cc2ccc(NC(=O)[CH](NC(=O)Cc3ccc
    cc3)C4CCCCC4)cc2)NC(=O)CC5(CCCC5)CC(=O)N
    [CH](CCCCNC1=O)C(O)=O; CC1C(=O)NCCCCC(NC
    (=O)CC2(CCCC2)CC(=O)NC(C(=O)N1)Cc3ccc(cc
    3)NC(=O)C(C4CCCCC4)NC(=O)Cc5ccccc5)C(=O)
    O    		 (9~{S},12~{R},19~{S})-9-[[4-[[(2~{S})-2-cyclohexyl-2-(2-phenylethanoylamino)ethanoyl]amino]phenyl]methyl]-12-methyl-7,10,13,21-tetrakis(oxidanylidene)-8,11,14,20-tetrazaspiro[4.17]docosane-19-carboxylic acid
    38925
    UTG
    CHEMBL1412109
    ZINC000006513900    		 1 C12 H11 Cl N2 O S InChI=1S/C12H11ClN2OS/c13
    -10-5-1-2-6-11(10)15-12(1
    7)14-8-9-4-3-7-16-9/h1-7H
    ,8H2,(H2,14,15,17);
    QDQNQQPXAIJIJW-UHFFFAOYSA-N    		 Clc1ccccc1NC(=S)NCc2occc2; c1ccc(c(c1)NC
    (=S)NCc2ccco2)Cl; c1cccc(c1NC(NCc2ccco2)
    =S)Cl    		 N-(2-chlorophenyl)-N'-[(furan-2-yl)methyl]thiourea
    38926
    UTH
    ZINC000098209511    		 1 C24 H24 N4 O3 InChI=1S/C24H24N4O3/c1-13
    -20(14(2)31-28-13)19-11-1
    0-15-21(16(23(29)30)12-25
    -22(15)27-19)26-18-9-7-6-
    8-17(18)24(3,4)5/h6-12H,1
    -5H3,(H,29,30)(H,25,26,27
    );
    PTXRSHPWCLHNBN-UHFFFAOYSA-N    		 Cc1onc(C)c1c2ccc3c(Nc4ccccc4C(C)(C)C)c(c
    nc3n2)C(O)=O; O=C(O)c4c(Nc1ccccc1C(C)(C)
    C)c3c(nc(c2c(onc2C)C)cc3)nc4; Cc1c(c(on1
    )C)c2ccc3c(c(cnc3n2)C(=O)O)Nc4ccccc4C(C)
    (C)C    		 4-((2-(TERT-BUTYL)PHENYL)AMINO)-7-(3,5-dimethylisoxazol-4-yl)-1,8-naphthyridine-3-carboxylic acid
    38927
    UTI    		 27 C30 H33 Br F N3 O5 InChI=1S/C30H33BrFN3O5/c1
    -35(2)13-12-30(36,19-16-2
    5(38-4)34-26(17-19)39-5)2
    7(21-8-7-9-24(37-3)28(21)
    32)22-15-18-14-20(31)10-1
    1-23(18)33-29(22)40-6/h7-
    11,14-17,27,36H,12-13H2,1
    -6H3/t27-,30-/m1/s1;
    JJEGOJPMKLRSPJ-POURPWNDSA-N    		 COc1cc(cc(OC)n1)[C](O)(CCN(C)C)[CH](c2cc
    cc(OC)c2F)c3cc4cc(Br)ccc4nc3OC; COc1cc(c
    c(OC)n1)[C@](O)(CCN(C)C)[C@H](c2cccc(OC)
    c2F)c3cc4cc(Br)ccc4nc3OC; CN(C)CC[C@@](c
    1cc(nc(c1)OC)OC)([C@H](c2cccc(c2F)OC)c3c
    c4cc(ccc4nc3OC)Br)O; CN(C)CCC(c1cc(nc(c1
    )OC)OC)(C(c2cccc(c2F)OC)c3cc4cc(ccc4nc3O
    C)Br)O    		 (1~{S},2~{S})-1-(6-bromanyl-2-methoxy-quinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2-fluoranyl-3-methoxy-phenyl)butan-2-ol;
    TBAJ-587
    38928
    UTJ
    CHEMBL4783333    		 8 C17 H12 N2 InChI=1S/C17H12N2/c18-10-
    8-13-4-6-15(7-5-13)16-3-1
    -2-14-9-11-19-12-17(14)16
    /h1-7,9,11-12H,8H2;
    VIKXCGPZKMDDCE-UHFFFAOYSA-N    		 n2cc3c(c1ccc(cc1)CC#N)cccc3cc2; c1cc2ccn
    cc2c(c1)c3ccc(cc3)CC#N; N#CCc1ccc(cc1)c2
    cccc3ccncc23    		 [4-(isoquinolin-8-yl)phenyl]acetonitrile
    38929
    UTK
    CHEMBL5220817    		 8 C19 H11 F4 N3 O3 InChI=1S/C19H11F4N3O3/c1-
    10-4-2-3-5-14(10)29-15-7-
    13(12(20)6-11(15)9-24)26-
    17(27)8-16(19(21,22)23)25
    -18(26)28/h2-8H,1H3,(H,25
    ,28);
    QAJPTKHORNTZSQ-UHFFFAOYSA-N    		 Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)F
    )c(F)cc2C#N; Cc1ccccc1Oc2cc(c(cc2C#N)F)N
    3C(=O)C=C(NC3=O)C(F)(F)F    		 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile;
    4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
    38930
    UTL    		 1 C24 H36 F N3 O8 S2 InChI=1S/C24H36FN3O8S2/c1
    -14(2)11-18(28-23(32)36-1
    3-24(3,4)37-17-7-5-16(25)
    6-8-17)21(30)27-19(22(31)
    38(33,34)35)12-15-9-10-26
    -20(15)29/h5-8,14-15,18-1
    9,22,31H,9-13H2,1-4H3,(H,
    26,29)(H,27,30)(H,28,32)(
    H,33,34,35)/t15-,18-,19-,
    22+/m0/s1;
    RNLOCKQDGJKCGN-SXTKRDDTSA-N    		 CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccc(F)cc1)
    C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S]
    (O)(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(
    O)S(=O)(=O)O)NC(=O)OCC(C)(C)Sc2ccc(cc2)F
    ; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC
    1=O)[C@H](O)S(=O)(=O)O)NC(=O)OCC(C)(C)Sc
    2ccc(cc2)F; CC(C)CC(NC(=O)OCC(C)(C)Sc1cc
    c(F)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O; CC(C)C[CH](NC(=O)OCC(C)(C)Sc1ccc(F)cc
    1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)
    (=O)=O    		 (1R,2S)-2-{[N-({2-[(4-fluorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    38931
    UTM
    CHEMBL4779359    		 6 C36 H35 N5 O InChI=1S/C36H35N5O/c1-40-
    16-18-41(19-17-40)25-27-7
    -10-31(33-24-39-35-12-15-
    38-23-34(33)35)36(21-27)4
    2-20-13-26-5-8-29(9-6-26)
    30-4-2-3-28-11-14-37-22-3
    2(28)30/h2-12,14-15,21-24
    ,39H,13,16-20,25H2,1H3;
    KOBJJEIVOKWSMI-UHFFFAOYSA-N    		 N7(Cc1ccc(c(c1)OCCc2ccc(cc2)c3c4c(ccc3)c
    cnc4)c5cnc6c5cncc6)CCN(C)CC7; CN1CCN(CC1
    )Cc2ccc(c(OCCc3ccc(cc3)c4cccc5ccncc45)c2
    )c6c[nH]c7ccncc67; CN1CCN(CC1)Cc2ccc(c(c
    2)OCCc3ccc(cc3)c4cccc5c4cncc5)c6c[nH]c7c
    6cncc7    		 8-[4-(2-{5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy}ethyl)phenyl]isoquinoline
    38932
    UTN
    CHEMBL5220178    		 4 C20 H14 F3 N3 O4 InChI=1S/C20H14F3N3O4/c1-
    11-5-3-4-6-14(11)30-15-8-
    13(16(29-2)7-12(15)10-24)
    26-18(27)9-17(20(21,22)23
    )25-19(26)28/h3-9H,1-2H3,
    (H,25,28);
    GSEHYSQYWAECFH-UHFFFAOYSA-N    		 Cc1ccccc1Oc2cc(c(cc2C#N)OC)N3C(=O)C=C(NC
    3=O)C(F)(F)F; COc1cc(C#N)c(Oc2ccccc2C)cc
    1N3C(=O)NC(=CC3=O)C(F)(F)F    		 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzenecarbonitrile;
    4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzenecarbonitrile
    38933
    UTO    		 2 C13 H12 N8 O InChI=1S/C13H12N8O/c14-17
    -13(22)9-4-5-10(16-7-9)8-
    21-19-12(18-20-21)11-3-1-
    2-6-15-11/h1-7H,8,14H2,(H
    ,17,22);
    IWWAKCDINOGSFB-UHFFFAOYSA-N    		 c1ccnc(c1)c2nnn(n2)Cc3ccc(cn3)C(=O)NN; N
    NC(=O)c1ccc(Cn2nnc(n2)c3ccccn3)nc1    		 6-[(5-pyridin-2-yl-1,2$l^{4},3,4-tetrazacyclopenta-1,3-dien-2-yl)methyl]pyridine-3-carbohydrazide
    38934
    UTP
    CHEMBL336296
    DB04005
    ZINC000003861755    		 464 C9 H15 N2 O15 P3 InChI=1S/C9H15N2O15P3/c12
    -5-1-2-11(9(15)10-5)8-7(1
    4)6(13)4(24-8)3-23-28(19,
    20)26-29(21,22)25-27(16,1
    7)18/h1-2,4,6-8,13-14H,3H
    2,(H,19,20)(H,21,22)(H,10
    ,12,15)(H2,16,17,18)/t4-,
    6-,7-,8-/m1/s1;
    PGAVKCOVUIYSFO-XVFCMESISA-N    		 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@
    H](O2)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(
    O)O)O)O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O
    )(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)N
    C2=O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(
    N1C(=O)NC(=O)C=C1)C(O)C2O; C1=CN(C(=O)NC
    1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)
    (O)O)O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]
    1CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)N
    2C=CC(=O)NC2=O    		 URIDINE 5'-TRIPHOSPHATE
    38935
    UTQ
    CHEMBL5219727    		 4 C13 H10 Cl F3 N2 O4 InChI=1S/C13H10ClF3N2O4/c
    1-22-8-4-9(23-2)7(3-6(8)1
    4)19-11(20)5-10(13(15,16)
    17)18-12(19)21/h3-5H,1-2H
    3,(H,18,21);
    GGXGVBQCYFQKID-UHFFFAOYSA-N    		 COc1cc(c(cc1N2C(=O)C=C(NC2=O)C(F)(F)F)Cl
    )OC; COc1cc(OC)c(cc1Cl)N2C(=O)NC(=CC2=O)
    C(F)(F)F    		 3-(5-chloranyl-2,4-dimethoxy-phenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;
    3-(5-chloranyl-2,4-dimethoxy-phenyl)-6-(trifluoromethyl)-1~{H}-pyrimidine-2,4-dione
    38936
    UTS
    CHEMBL347547
    ZINC000000167633    		 8 C14 H12 N2 InChI=1S/C14H12N2/c1-2-6-
    12(7-3-1)10-16-11-15-13-8
    -4-5-9-14(13)16/h1-9,11H,
    10H2;
    MNEIJGDSFRHGMS-UHFFFAOYSA-N    		 c1ccc(cc1)Cn2cnc3c2cccc3; c1ccc(cc1)Cn3c
    nc2ccccc23; C(n1cnc2ccccc12)c3ccccc3    		 1-benzyl-1H-benzimidazole
    38937
    UTT
    CHEMBL3617078
    ZINC000473249053    		 4 C17 H14 Cl F2 N5 O InChI=1S/C17H14ClF2N5O/c1
    -2-3-10-6-15(26)25-17(23-
    10)11(7-21)16(24-25)22-8-
    12-13(19)4-9(18)5-14(12)2
    0/h4-6,23H,2-3,8H2,1H3,(H
    ,22,24);
    SFUVDTPAOHEGCQ-UHFFFAOYSA-N    		 CCCC1=CC(=O)n2c(c(c(n2)NCc3c(cc(cc3F)Cl)
    F)C#N)N1; CCCC1=CC(=O)n2nc(NCc3c(F)cc(Cl
    )cc3F)c(C#N)c2N1    		 2-[[4-chloranyl-2,6-bis(fluoranyl)phenyl]methylamino]-7-oxidanylidene-5-propyl-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile;
    2-[[4-chloranyl-2,6-bis(fluoranyl)phenyl]methylamino]-7-oxidanylidene-5-propyl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
    38938
    UTU    		 1 C24 H36 F N3 O8 S2 InChI=1S/C24H36FN3O8S2/c1
    -14(2)10-18(28-23(32)36-1
    3-24(3,4)37-17-7-5-6-16(2
    5)12-17)21(30)27-19(22(31
    )38(33,34)35)11-15-8-9-26
    -20(15)29/h5-7,12,14-15,1
    8-19,22,31H,8-11,13H2,1-4
    H3,(H,26,29)(H,27,30)(H,2
    8,32)(H,33,34,35)/t15-,18
    -,19-,22+/m0/s1;
    NFWHYSIWTLKADL-SXTKRDDTSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OCC(C)(C)Sc2cccc(
    c2)F; CC(C)C[CH](NC(=O)OCC(C)(C)Sc1cccc(
    F)c1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S]
    (O)(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(
    O)S(=O)(=O)O)NC(=O)OCC(C)(C)Sc2cccc(c2)F
    ; CC(C)CC(NC(=O)OCC(C)(C)Sc1cccc(F)c1)C(
    =O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O; CC(C)C[
    C@H](NC(=O)OCC(C)(C)Sc1cccc(F)c1)C(=O)N[
    C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)
    =O    		 [2-(3-fluorophenyl)sulfanyl-2-methyl-propyl] ~{N}-[(2~{S})-1-[[3-[(3~{S})-2-$l^{3}-oxidanylidenepyrrolidin-3-yl]-1-$l^{1}-oxidanylsulfonyl-1-oxidanyl-propan-2-yl]-$l^{2}-azanyl]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
    38939
    UTV
    CHEMBL4779860    		 2 C18 H17 F2 N O2 InChI=1S/C18H17F2NO2/c1-1
    8(2)16(22)13-8-4-5-9-14(1
    3)21(18)11-12-7-3-6-10-15
    (12)23-17(19)20/h3-10,17H
    ,11H2,1-2H3;
    BSVSFPVFEQPRJW-UHFFFAOYSA-N    		 c3(CN2C(C(c1ccccc12)=O)(C)C)ccccc3OC(F)F
    ; CC1(C(=O)c2ccccc2N1Cc3ccccc3OC(F)F)C;
    CC1(C)N(Cc2ccccc2OC(F)F)c3ccccc3C1=O    		 1-{[2-(difluoromethoxy)phenyl]methyl}-2,2-dimethyl-1,2-dihydro-3H-indol-3-one
    38940
    UTX    		 1 C21 H29 B12 N6 O5 S InChI=1S/C21H29B12N6O5S/c
    34-10-7-13-45(15-19(40)37
    -21(41)44-12-6-2-1-5-11-3
    6-20-18(14-35)38(42)16-8-
    3-4-9-17(16)39(20)43)33-2
    8-23-22-24(23,28)26(22)27
    (22)25(22,23)29(23,28,33)
    31(25,27,33)32(26,27,33)3
    0(24,26,28)33/h3-4,8-9,18
    ,20,36,42-43,45H,1-2,5-7,
    11-13,15H2,(H,37,40,41)/t
    18-,20+/m1/s1;
    XGCBKBJDCVTBSO-QUCCMNQESA-N    		 B1234B567B189B212B33%10B454B656B787B911B
    232B4%105B7612S(CCC#N)CC(=O)NC(=O)OCCCCC
    CNC1C(N(c2ccccc2N1O)O)C#N; ON1[C@H](NCCC
    CCCOC(=O)NC(=O)C[SH](CCC#N)[B]2345[B]678
    [B]9%10%11[B]%12%13%14[B]69%15[B]%12%16%
    17[B]%13%18%19[B]%10%14%20[B]27%11[B]3%1
    8%20[B]4%16%19[B]58%15%17)[C@@H](C#N)N(O
    )c%21ccccc1%21; ON1[CH](NCCCCCCOC(=O)NC(
    =O)C[SH](CCC#N)[B]2345[B]678[B]9%10%11[B
    ]%12%13%14[B]69%15[B]%12%16%17[B]%13%18%
    19[B]%10%14%20[B]27%11[B]3%18%20[B]4%16%
    19[B]58%15%17)[CH](C#N)N(O)c%21ccccc1%21    		 2-cyano-3-((6-(((2-((2-cyanoethyl)(borocaptate-10B)sulfonio)acetyl)carbamoyl)oxy)hexyl)amino)quinoxaline 1,4-dioxide;
    UTX-97
    38941
    UTY
    CHEMBL4787790    		 6 C28 H29 N7 O3 InChI=1S/C28H29N7O3/c1-18
    -15-33(9-10-34(18)25(37)1
    7-36)27-31-13-21(14-32-27
    )19-6-7-22-24(11-19)35(28
    (2,3)26(22)38)16-20-5-4-8
    -30-23(20)12-29/h4-8,11,1
    3-14,18,36H,9-10,15-17H2,
    1-3H3/t18-/m1/s1;
    BTHCNWXORDNTOR-GOSISDBHSA-N    		 C[CH]1CN(CCN1C(=O)CO)c2ncc(cn2)c3ccc4C(=
    O)C(C)(C)N(Cc5cccnc5C#N)c4c3; C[C@@H]1CN
    (CCN1C(=O)CO)c2ncc(cn2)c3ccc4c(c3)N(C(C4
    =O)(C)C)Cc5cccnc5C#N; N5(CCN(c1ncc(cn1)c
    3ccc2C(=O)C(C)(N(c2c3)Cc4cccnc4C#N)C)CC5
    C)C(CO)=O; CC1CN(CCN1C(=O)CO)c2ncc(cn2)c
    3ccc4c(c3)N(C(C4=O)(C)C)Cc5cccnc5C#N; C[
    C@@H]1CN(CCN1C(=O)CO)c2ncc(cn2)c3ccc4C(=
    O)C(C)(C)N(Cc5cccnc5C#N)c4c3    		 3-[(6-{2-[(3R)-4-(hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl}-2,2-dimethyl-3-oxo-2,3-dihydro-1H-indol-1-yl)methyl]pyridine-2-carbonitrile
    38942
    UU0    		 1 C24 H32 O6 InChI=1S/C24H32O6/c1-13-9
    -18-17-6-5-15-10-16(26)7-
    8-21(15,3)24(17)20(30-24)
    11-22(18,4)23(13,28)19(27
    )12-29-14(2)25/h10,13,17-
    18,20,28H,5-9,11-12H2,1-4
    H3/t13-,17+,18-,20+,21+,2
    2+,23+,24-/m1/s1;
    FOTDGVYUEIORAP-ITJRCREZSA-N    		 C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]
    4(C)[C@@]35O[C@H]5C[C@]2(C)[C@@]1(O)C(=O
    )COC(C)=O; CC1CC2C3CCC4=CC(=O)CCC4(C35C(
    O5)CC2(C1(C(=O)COC(=O)C)O)C)C; C[C@@H]1C
    [C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@]35
    [C@@H](O5)C[C@@]2([C@]1(C(=O)COC(=O)C)O)
    C)C; C[CH]1C[CH]2[CH]3CCC4=CC(=O)CC[C]4(
    C)[C]35O[CH]5C[C]2(C)[C]1(O)C(=O)COC(C)=
    O    		 9,11-epoxy-17-hydroxypregn-4-ene-3,20-dione actate
    38943
    UU1
    ZINC000012357746    		 6 C5 H7 Br N2 O InChI=1S/C5H7BrN2O/c6-5-3
    -7-8(4-5)1-2-9/h3-4,9H,1-
    2H2;
    REUWXYIZJBMWPB-UHFFFAOYSA-N    		 n1cc(cn1CCO)Br; OCCn1cc(Br)cn1; c1c(cn(n
    1)CCO)Br    		 2-(4-bromo-1H-pyrazol-1-yl)ethan-1-ol
    38944
    UU2    		 4 C25 H16 F3 N3 O3 InChI=1S/C25H16F3N3O3/c1-
    15-7-5-6-10-20(15)34-21-1
    2-19(18(26)11-16(21)14-29
    )31-23(32)13-22(30-24(31)
    33)25(27,28)17-8-3-2-4-9-
    17/h2-13H,1H3,(H,30,33);
    NQBGDOBAZUTXGR-UHFFFAOYSA-N    		 Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)c
    4ccccc4)c(F)cc2C#N; Cc1ccccc1Oc2cc(c(cc2
    C#N)F)N3C(=O)C=C(NC3=O)C(c4ccccc4)(F)F    		 4-[6-[bis(fluoranyl)-phenyl-methyl]-2,4-bis(oxidanylidene)-1~{H}-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile;
    4-[6-[bis(fluoranyl)-phenyl-methyl]-2,4-bis(oxidanylidene)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
    38945
    UU3
    DB08830
    ZINC000001532648    		 1 C6 H6 O6 InChI=1S/C6H6O6/c7-1-2(8)
    5-3(9)4(10)6(11)12-5/h2,5
    ,7-8H,1H2/t2-,5+/m0/s1;
    SBJKKFFYIZUCET-JLAZNSOCSA-N    		 OC[CH](O)[CH]1OC(=O)C(=O)C1=O; C(C(C1C(=
    O)C(=O)C(=O)O1)O)O; O=C1C(=O)OC(C1=O)C(O
    )CO; C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O
    )O; OC[C@H](O)[C@H]1OC(=O)C(=O)C1=O    		 (5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]oxolane-2,3,4-trione;
    Dehydroascorbic Acid;
    DHA
    38946
    UU4
    ZINC000098209512    		 0 C7 H15 N3 O4 InChI=1S/C7H15N3O4/c8-4(7
    (13)14)1-2-10-6(12)5(9)3-
    11/h4-5,11H,1-3,8-9H2,(H,
    10,12)(H,13,14)/t4-,5-/m0
    /s1;
    UQPMTXADSVZMFD-WHFBIAKZSA-N    		 C(CNC(=O)C(CO)N)C(C(=O)O)N; N[C@@H](CO)C
    (=O)NCC[C@H](N)C(O)=O; O=C(NCCC(C(=O)O)N
    )C(N)CO; N[CH](CO)C(=O)NCC[CH](N)C(O)=O;
    C(CNC(=O)[C@H](CO)N)[C@@H](C(=O)O)N    		 (2S)-2-amino-4-(L-serylamino)butanoic acid
    38947
    UU5
    ZINC000098209513    		 0 C6 H10 N2 O4 InChI=1S/C6H10N2O4/c7-4(6
    (11)12)1-2-8-5(10)3-9/h3-
    4H,1-2,7H2,(H,8,10)(H,11,
    12)/t4-/m0/s1;
    RNHFRBDAMXTSCX-BYPYZUCNSA-N    		 C(CNC(=O)C=O)C(C(=O)O)N; O=C(O)C(N)CCNC(
    =O)C=O; C(CNC(=O)C=O)[C@@H](C(=O)O)N; N[
    CH](CCNC(=O)C=O)C(O)=O; N[C@@H](CCNC(=O)
    C=O)C(O)=O    		 (2S)-2-amino-4-[(oxoacetyl)amino]butanoic acid
    38948
    UU6    		 1 C24 H26 N6 O InChI=1S/C24H26N6O/c1-22(
    2,31)18-5-8-29(12-18)20-1
    0-21(27-15-26-20)30-19-9-
    17(4-3-16(19)11-28-30)24(
    14-25)13-23(24)6-7-23/h3-
    4,9-11,15,18,31H,5-8,12-1
    3H2,1-2H3/t18-,24-/m1/s1;
    JCQABEJXHUSDMF-HOYKHHGWSA-N    		 CC(C)([C@@H]1CCN(C1)c2cc(ncn2)n3c4cc(ccc
    4cn3)[C@@]5(CC56CC6)C#N)O; CC(C)(O)C1CCN
    (C1)c1cc(ncn1)n1ncc2ccc(cc21)C1(C#N)CC21
    CC2; CC(C)(C1CCN(C1)c2cc(ncn2)n3c4cc(ccc
    4cn3)C5(CC56CC6)C#N)O; CC(C)(O)[CH]1CCN(
    C1)c2cc(ncn2)n3ncc4ccc(cc34)[C]5(CC56CC6
    )C#N; CC(C)(O)[C@@H]1CCN(C1)c2cc(ncn2)n3
    ncc4ccc(cc34)[C@@]5(CC56CC6)C#N    		 (1S)-1-[(1P)-1-{6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}-1H-indazol-6-yl]spiro[2.2]pentane-1-carbonitrile
    38949
    UU8    		 4 C24 H16 F N3 O5 S InChI=1S/C24H16FN3O5S/c1-
    15-7-5-6-10-20(15)33-21-1
    2-19(18(25)11-16(21)14-26
    )28-23(29)13-22(27-24(28)
    30)34(31,32)17-8-3-2-4-9-
    17/h2-13H,1H3,(H,27,30);
    UEXYFUXKLNKXPX-UHFFFAOYSA-N    		 Cc1ccccc1Oc2cc(c(cc2C#N)F)N3C(=O)C=C(NC3
    =O)S(=O)(=O)c4ccccc4; Cc1ccccc1Oc2cc(N3C
    (=O)NC(=CC3=O)[S](=O)(=O)c4ccccc4)c(F)cc
    2C#N    		 4-[2,4-bis(oxidanylidene)-6-(phenylsulfonyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile;
    4-[2,4-bis(oxidanylidene)-6-(phenylsulfonyl)-1~{H}-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
    38950
    UUA    		 1 C9 H10 N2 O7 InChI=1S/C9H10N2O7/c12-3-
    1-2-11(9(17)10-3)7-5(14)4
    (13)6(18-7)8(15)16/h1-2,4
    -7,13-14H,(H,15,16)(H,10,
    12,17)/t4-,5+,6-,7+/m0/s1;
    BMDRRZMODBSOPT-BNHYGAARSA-N    		 O[C@@H]1[C@H](O)[C@H](O[C@H]1N2C=CC(=O)N
    C2=O)C(O)=O; O[CH]1[CH](O)[CH](O[CH]1N2C
    =CC(=O)NC2=O)C(O)=O; C1=CN(C(=O)NC1=O)[C
    @H]2[C@@H]([C@@H]([C@H](O2)C(=O)O)O)O; C
    1=CN(C(=O)NC1=O)C2C(C(C(O2)C(=O)O)O)O    		 uridine uronic acid
    38951
    UUB    		 2 C30 H33 Cl N6 O2 InChI=1S/C30H33ClN6O2/c1-
    37(2)16-6-11-28(38)34-20-
    12-14-22(15-13-20)39-23-8
    -5-7-21(17-23)35-30-33-19
    -26(31)29(36-30)25-18-32-
    27-10-4-3-9-24(25)27/h3-4
    ,6,9-15,18-19,21,23,32H,5
    ,7-8,16-17H2,1-2H3,(H,34,
    38)(H,33,35,36)/t21-,23-/
    m1/s1;
    DMUSMYYDKCXFKR-FYYLOGMGSA-N    		 CN(C)CC=CC(=O)Nc1ccc(O[CH]2CCC[CH](C2)Nc
    3ncc(Cl)c(n3)c4c[nH]c5ccccc45)cc1; CN(C)
    C/C=C/C(=O)Nc1ccc(cc1)O[C@@H]2CCC[C@H](C
    2)Nc3ncc(c(n3)c4c[nH]c5c4cccc5)Cl; CN(C)
    C/C=C/C(=O)Nc1ccc(O[C@@H]2CCC[C@H](C2)Nc
    3ncc(Cl)c(n3)c4c[nH]c5ccccc45)cc1; CN(C)
    CC=CC(=O)Nc1ccc(cc1)OC2CCCC(C2)Nc3ncc(c(
    n3)c4c[nH]c5c4cccc5)Cl    		 (E)-N-[4-[(1R,3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide;
    (~{E})-~{N}-[4-[(1~{R},3~{R})-3-[[5-chloranyl-4-(1~{H}-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide
    38952
    UUD
    CHEMBL2206133
    ZINC000000126108    		 4 C9 H8 N2 O S InChI=1S/C9H8N2OS/c1-6(12
    )10-9-11-7-4-2-3-5-8(7)13
    -9/h2-5H,1H3,(H,10,11,12);
    RIYZWBJLPINWTC-UHFFFAOYSA-N    		 CC(=O)N=C1Nc2ccccc2S1; O=C(/N=C2\Sc1cccc
    c1N2)C; CC(=O)/N=C\1/Nc2ccccc2S1    		 N-(1,3-BENZOTHIAZOL-2-YL)ACETAMIDE
    38953
    UUE    		 1 C21 H28 B F2 N5 InChI=1S/C21H28BF2N5/c1-6
    -27-13-18(25-26-27)9-7-8-
    10-19-20-14(2)11-16(4)28(
    20)22(23,24)29-17(5)12-15
    (3)21(19)29/h11-13H,6-10H
    2,1-5H3;
    SOYAGSBCXYKTSE-UHFFFAOYSA-N    		 CCn1cc(CCCCC2=C3C(=CC(=[N+]3[B-](F)(F)n4
    c(C)cc(C)c24)C)C)nn1; [B-]1(n2c(cc(c2C(=
    C3[N+]1=C(C=C3C)C)CCCCc4cn(nn4)CC)C)C)(F
    )F    		 8-[4-(1-ethyl-1,2,3-triazol-4-yl)butyl]-2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaene
    38954
    UUF    		 1 C22 H23 N7 O InChI=1S/C22H23N7O/c1-21(
    2,30)22-9-16(10-22)28(12-
    22)19-8-20(24-13-23-19)29
    -18-7-14(17-5-6-25-27-17)
    3-4-15(18)11-26-29/h3-8,1
    1,13,16,30H,9-10,12H2,1-2
    H3,(H,25,27)/t16-,22-;
    VGHHZMPDXMQZDE-CIEDQVTBSA-N    		 CC(C)(O)C12CC(C1)N(C2)c1cc(ncn1)n1ncc2cc
    c(cc12)c1ccn[NH]1; CC(C)(C12CC(C1)N(C2)c
    3cc(ncn3)n4c5cc(ccc5cn4)c6ccn[nH]6)O; CC
    (C)(O)C12CC(C1)N(C2)c3cc(ncn3)n4ncc5ccc(
    cc45)c6[nH]ncc6    		 2-[(1r,4r)-2-{(6P)-6-[(6M)-6-(1H-pyrazol-5-yl)-1H-indazol-1-yl]pyrimidin-4-yl}-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol
    38955
    UUG
    ZINC000012359394    		 2 C8 H9 Br O2 InChI=1S/C8H9BrO2/c1-11-8
    -4-7(9)3-2-6(8)5-10/h2-4,
    10H,5H2,1H3;
    HBEIHPSICGGZIF-UHFFFAOYSA-N    		 COc1cc(Br)ccc1CO; COc1cc(ccc1CO)Br; c1(c
    (OC)cc(cc1)Br)CO    		 (4-bromo-2-methoxyphenyl)methanol
    38956
    UUH    		 2 C26 H36 B F2 N5 O4 InChI=1S/C26H36BF2N5O4/c1
    -14-9-16(3)33-23(14)19(24
    -15(2)10-17(4)34(24)27(33
    ,28)29)8-6-5-7-18-12-32(3
    1-30-18)13-20-21(35)11-22
    (36)26(38)25(20)37/h9-10,
    12,20-22,25-26,35-38H,5-8
    ,11,13H2,1-4H3/t20-,21-,2
    2-,25+,26+/m0/s1;
    FESFUVRFRDTLFV-GZBLQCQNSA-N    		 Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3
    =C2CCCCc4cn(C[CH]5[CH](O)C[CH](O)[CH](O)
    [CH]5O)nn4; [B-]1(n2c(cc(c2C(=C3[N+]1=C(
    C=C3C)C)CCCCc4cn(nn4)CC5C(CC(C(C5O)O)O)O
    )C)C)(F)F; [B-]1(n2c(cc(c2C(=C3[N+]1=C(C
    =C3C)C)CCCCc4cn(nn4)C[C@H]5[C@H](C[C@@H]
    ([C@H]([C@@H]5O)O)O)O)C)C)(F)F; Cc1cc(C)
    c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C2CCCCc
    4cn(C[C@H]5[C@@H](O)C[C@H](O)[C@@H](O)[C
    @@H]5O)nn4    		 (1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[4-[4-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]butyl]-1,2,3-triazol-1-yl]methyl]cyclohexane-1,2,3,5-tetrol
    38957
    UUI    		 5 C22 H24 Cl2 N4 O2 S InChI=1S/C22H24Cl2N4O2S/c
    1-2-15-13-27(14-18-6-3-4-
    9-26-18)22(29)21-8-5-7-20
    (15)28(21)31(25,30)19-11-
    16(23)10-17(24)12-19/h2-4
    ,6,9-12,15,20-21,25H,1,5,
    7-8,13-14H2/t15-,20+,21-,
    31-/m0/s1;
    CQIWVXGAJXNGRQ-BJHMJODQSA-N    		 Clc1cc(Cl)cc(c1)[S](=N)(=O)N2[CH]3CCC[CH
    ]2C(=O)N(C[CH]3C=C)Cc4ccccn4; C=CC1CN(C(
    =O)C2CCCC1N2S(=N)(=O)c3cc(cc(c3)Cl)Cl)Cc
    4ccccn4; Clc1cc(Cl)cc(c1)[S@@](=N)(=O)N2
    [C@@H]3CCC[C@H]2C(=O)N(C[C@@H]3C=C)Cc4cc
    ccn4; C=C[C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N
    2S(=N)(=O)c3cc(cc(c3)Cl)Cl)Cc4ccccn4    		 (1S,5S,6R)-10-[[3,5-bis(chloranyl)phenyl]sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
    38958
    UUJ
    CHEMBL2323844
    ZINC000002516785    		 5 C7 H4 Br N O InChI=1S/C7H4BrNO/c8-6-1-
    2-7(10)5(3-6)4-9/h1-3,10H;
    PVCONXMDUZOPJH-UHFFFAOYSA-N    		 c1cc(c(cc1Br)C#N)O; Oc1ccc(Br)cc1C#N; c1
    (cc(c(cc1)O)C#N)Br    		 5-bromo-2-hydroxybenzonitrile
    38959
    UUK    		 1 C29 H41 N3 O4 InChI=1S/C29H41N3O4/c1-22
    (2)19-25(31-28(35)36-29(3
    ,4)5)27(34)30-18-12-17-26
    (33)32(20-23-13-8-6-9-14-
    23)21-24-15-10-7-11-16-24
    /h6-11,13-16,22,25H,12,17
    -21H2,1-5H3,(H,30,34)(H,3
    1,35)/t25-/m0/s1;
    RIIFVLHFONFLOV-VWLOTQADSA-N    		 CC(C)C[C@@H](C(=O)NCCCC(=O)N(Cc1ccccc1)C
    c2ccccc2)NC(=O)OC(C)(C)C; CC(C)C[CH](NC(
    =O)OC(C)(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)C
    c2ccccc2; CC(C)C[C@H](NC(=O)OC(C)(C)C)C(
    =O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2; CC(C)
    CC(C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2)N
    C(=O)OC(C)(C)C    		 tert-butyl (1-((4-(dibenzylamino)-4-oxobutyl)amino)-4-methyl-1-oxopentan-2-yl)carbamate;
    ~{tert}-butyl ~{N}-[(2~{S})-1-[[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate;
    acrylamide inhibitor Gu3110
    38960
    UUL
    CHEMBL1076555
    ZINC000000206382    		 13 C15 H11 Cl N2 O S InChI=1S/C15H11ClN2OS/c16
    -11-3-1-10(2-4-11)14-9-20
    -15(18-14)17-12-5-7-13(19
    )8-6-12/h1-9,19H,(H,17,18
    );
    ZFGXZJKLOFCECI-UHFFFAOYSA-N    		 Oc1ccc(Nc2scc(n2)c3ccc(Cl)cc3)cc1; Clc3c
    cc(c1nc(sc1)Nc2ccc(O)cc2)cc3; c1cc(ccc1c
    2csc(n2)Nc3ccc(cc3)O)Cl    		 4-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino}phenol
    38961
    UUM
    ZINC000042752802    		 1 C9 H10 N4 O2 InChI=1S/C9H10N4O2/c1-6-3
    -8(12-15-6)9(14)11-7-4-10
    -13(2)5-7/h3-5H,1-2H3,(H,
    11,14);
    NZGVYOGTUDYUSZ-UHFFFAOYSA-N    		 Cc1cc(no1)C(=O)Nc2cnn(c2)C; Cn1cc(NC(=O)
    c2cc(C)on2)cn1; N(c1cn(C)nc1)C(=O)c2noc(
    C)c2    		 5-methyl-N-(1-methyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide
    38962
    UUN    		 2 C12 H11 N3 O3 S InChI=1S/C12H11N3O3S/c16-
    10-6-9(8-4-2-1-3-5-8)13-1
    2(14-10)19-7-11(17)15-18/
    h1-6,18H,7H2,(H,15,17)(H,
    13,14,16);
    HEUAAARBOBGFCJ-UHFFFAOYSA-N    		 ONC(=O)CSC1=NC(=CC(=O)N1)c2ccccc2; c1ccc
    (cc1)C2=CC(=O)NC(=N2)SCC(=O)NO; C(SC=1NC
    (=O)C=C(N=1)c2ccccc2)C(NO)=O    		 N-hydroxy-2-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
    38963
    UUP
    ZINC000043522977    		 1 C10 H10 N4 O InChI=1S/C10H10N4O/c15-10
    (13-7-2-3-7)8-6-12-14-5-1
    -4-11-9(8)14/h1,4-7H,2-3H
    2,(H,13,15);
    IDVABKGFSZEUEE-UHFFFAOYSA-N    		 c1cnc2c(cnn2c1)C(=O)NC3CC3; n1n3cccnc3c(
    c1)C(NC2CC2)=O; O=C(NC1CC1)c2cnn3cccnc23    		 N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide
    38964
    UUQ
    CHEMBL5219349    		 3 C23 H14 F3 N3 O3 InChI=1S/C23H14F3N3O3/c1-
    13-6-2-5-9-18(13)32-19-10
    -17(15-8-4-3-7-14(15)16(1
    9)12-27)29-21(30)11-20(23
    (24,25)26)28-22(29)31/h2-
    11H,1H3,(H,28,31);
    JBKRLZPXWNTYBD-UHFFFAOYSA-N    		 Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)F
    )c4ccccc4c2C#N; Cc1ccccc1Oc2cc(c3ccccc3c
    2C#N)N4C(=O)C=C(NC4=O)C(F)(F)F    		 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile;
    4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile
    38965
    UUR    		 3 C22 H33 N3 O8 S2 InChI=1S/C22H33N3O8S2/c1-
    14(2)12-17(25-22(29)33-10
    -11-34-16-6-4-3-5-7-16)20
    (27)24-18(21(28)35(30,31)
    32)13-15-8-9-23-19(15)26/
    h3-7,14-15,17-18,21,28H,8
    -13H2,1-2H3,(H,23,26)(H,2
    4,27)(H,25,29)(H,30,31,32
    )/t15-,17-,18-,21-/m0/s1;
    AUIXPEVQDXBTHO-DBSRCYSRSA-N    		 CC(C)C[CH](NC(=O)OCCSc1ccccc1)C(=O)N[CH]
    (C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O; CC(C
    )CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC
    (=O)OCCSc2ccccc2; CC(C)CC(NC(=O)OCCSc1cc
    ccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O;
    CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)[C@@H](O)S(=O)(=O)O)NC(=O)OCCSc2ccccc2
    ; CC(C)C[C@H](NC(=O)OCCSc1ccccc1)C(=O)N[
    C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O
    )=O    		 2-phenylsulfanylethyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
    38966
    UUS    		 5 C7 H8 Br N O2 InChI=1S/C7H8BrNO2/c8-6-1
    -2-9(3-4-10)7(11)5-6/h1-2
    ,5,10H,3-4H2;
    GQPBXJHZWYTNFM-UHFFFAOYSA-N    		 C1=CN(C(=O)C=C1Br)CCO; OCCN1C=CC(=CC1=O)
    Br; C=1C(Br)=CC(N(C=1)CCO)=O    		 4-bromo-1-(2-hydroxyethyl)pyridin-2(1H)-one
    38967
    UUT
    ZINC000013828061    		 1 C9 H20 O4 InChI=1S/C9H20O4/c1-7(11)
    5-12-9(3)6-13-8(2)4-10/h7
    -11H,4-6H2,1-3H3/t7-,8-,9
    -/m0/s1;
    LCZVSXRMYJUNFX-CIUDSAMLSA-N    		 C[C@@H](CO)OC[C@H](C)OC[C@H](C)O; C[CH](
    O)CO[CH](C)CO[CH](C)CO; CC(CO)OCC(C)OCC(
    C)O; C[C@H](O)CO[C@@H](C)CO[C@@H](C)CO    		 (2S)-2-{[(2S)-2-{[(2S)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol;
    (2~{S})-2-[(2~{S})-2-[(2~{S})-2-oxidanylpropoxy]propoxy]propan-1-ol
    38968
    UUU    		 11 C7 H15 N O5 InChI=1S/C7H15NO5/c8-3-2(
    1-9)4(10)6(12)7(13)5(3)11
    /h2-7,9-13H,1,8H2/t2-,3+,
    4-,5-,6-,7-/m0/s1;
    SWVTZDDSAFUTKS-OUIVRQFQSA-N    		 C(C1C(C(C(C(C1O)O)O)O)N)O; C([C@@H]1[C@@
    H]([C@@H]([C@H](C([C@@H]1N)O)O)O)O)O; N[
    CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1CO;
    N[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](
    O)[C@H]1CO; C1(C(C(C(C(C1CO)N)O)O)O)O    		 (1S,2S,3S,4S,5R,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
    38969
    UUV
    CHEMBL4580967
    ZINC000038074742    		 2 C6 H9 Br N2 O InChI=1S/C6H9BrN2O/c1-10-
    3-2-9-5-6(7)4-8-9/h4-5H,2
    -3H2,1H3;
    SJIMZWZHTDHXRI-UHFFFAOYSA-N    		 COCCn1cc(Br)cn1; COCCn1cc(cn1)Br; n1n(cc
    (c1)Br)CCOC    		 4-bromo-1-(2-methoxyethyl)-1H-pyrazole
    38970
    UUW    		 1 C31 H46 N4 O3 InChI=1S/C31H46N4O3/c1-25
    (2)22-28(33-29(36)18-11-1
    2-21-34(3)4)31(38)32-20-1
    3-19-30(37)35(23-26-14-7-
    5-8-15-26)24-27-16-9-6-10
    -17-27/h5-10,14-17,25,28H
    ,11-13,18-24H2,1-4H3,(H,3
    2,38)(H,33,36)/t28-/m0/s1;
    MYOVPOSHNFZORZ-NDEPHWFRSA-N    		 CC(C)C[C@H](NC(=O)CCCCN(C)C)C(=O)NCCCC(=
    O)N(Cc1ccccc1)Cc2ccccc2; CC(C)C[C@@H](C(
    =O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)
    CCCCN(C)C; CC(C)CC(C(=O)NCCCC(=O)N(Cc1cc
    ccc1)Cc2ccccc2)NC(=O)CCCCN(C)C; CC(C)C[C
    H](NC(=O)CCCCN(C)C)C(=O)NCCCC(=O)N(Cc1cc
    ccc1)Cc2ccccc2    		 N-(4-(dibenzylamino)-4-oxobutyl)-2-(5-(dimethylamino)pentanamido)-4-methylpentanamide;
    (2~{S})-~{N}-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide;
    activity-based probe Gu3416;
    (2S)-N-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide
    38971
    UUX    		 2 C24 H29 N5 InChI=1S/C24H29N5/c1-16-1
    9(15-17-11-7-5-8-12-17)25
    -22(24(2,3)4)21(23-26-28-
    29-27-23)20(16)18-13-9-6-
    10-14-18/h5-14,20-22,25H,
    15H2,1-4H3,(H,26,27,28,29
    )/t20-,21+,22-/m1/s1;
    DVXCHZGZZPDKCD-BHIFYINESA-N    		 CC(C)(C)C1NC(Cc2ccccc2)=C(C)C(C1c1nnn[NH
    ]1)c1ccccc1; CC1=C(Cc2ccccc2)N[CH]([CH](
    [CH]1c3ccccc3)c4[nH]nnn4)C(C)(C)C; CC1=C
    (NC(C(C1c2ccccc2)c3[nH]nnn3)C(C)(C)C)Cc4
    ccccc4; CC1=C(Cc2ccccc2)N[C@H]([C@H]([C@
    H]1c3ccccc3)c4[nH]nnn4)C(C)(C)C    		 (2R,3S,4S)-6-benzyl-2-tert-butyl-5-methyl-4-phenyl-3-(1H-tetrazol-5-yl)-1,2,3,4-tetrahydropyridine
    38972
    UUY
    ZINC000000167422    		 1 C8 H12 N2 O InChI=1S/C8H12N2O/c1-10(6
    -7-11)8-4-2-3-5-9-8/h2-5,
    11H,6-7H2,1H3;
    MWGKOPUDDQZERY-UHFFFAOYSA-N    		 n1ccccc1N(C)CCO; CN(CCO)c1ccccn1 2-[methyl(pyridin-2-yl)amino]ethan-1-ol
    38973
    UUZ    		 4 C22 H14 Cl F3 N2 O3 InChI=1S/C22H14ClF3N2O3/c
    1-12-6-2-5-9-16(12)31-17-
    10-15(13-7-3-4-8-14(13)20
    (17)23)28-19(29)11-18(22(
    24,25)26)27-21(28)30/h2-1
    0H,11H2,1H3;
    PRDYNMSOAPXRSB-UHFFFAOYSA-N    		 Cc1ccccc1Oc2cc(c3ccccc3c2Cl)N4C(=O)CC(=N
    C4=O)C(F)(F)F; Cc1ccccc1Oc2cc(N3C(=O)CC(
    =NC3=O)C(F)(F)F)c4ccccc4c2Cl    		 3-[4-chloranyl-3-(2-methylphenoxy)naphthalen-1-yl]-6-(trifluoromethyl)-5~{H}-pyrimidine-2,4-dione
    38974
    UV1
    ZINC000083255245    		 1 C11 H13 N O2 InChI=1S/C11H13NO2/c1-14-
    10-6-3-5-9-8(10)4-2-7-11(
    13)12-9/h3,5-6H,2,4,7H2,1
    H3,(H,12,13);
    NEMWEYAZCVDHEF-UHFFFAOYSA-N    		 COc1cccc2NC(=O)CCCc12; COc1cccc2c1CCCC(=
    O)N2; c2c1NC(CCCc1c(OC)cc2)=O    		 6-methoxy-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one
    38975
    UV2    		 3 C22 H33 N3 O8 S2 InChI=1S/C22H33N3O8S2/c1-
    14(2)12-17(25-22(29)33-10
    -11-34-16-6-4-3-5-7-16)20
    (27)24-18(21(28)35(30,31)
    32)13-15-8-9-23-19(15)26/
    h3-7,14-15,17-18,21,28H,8
    -13H2,1-2H3,(H,23,26)(H,2
    4,27)(H,25,29)(H,30,31,32
    )/t15-,17-,18-,21+/m0/s1;
    AUIXPEVQDXBTHO-QUJKESNLSA-N    		 CC(C)C[CH](NC(=O)OCCSc1ccccc1)C(=O)N[CH]
    (C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O; CC(C
    )C[C@H](NC(=O)OCCSc1ccccc1)C(=O)N[C@@H](
    C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O; CC
    (C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)
    NC(=O)OCCSc2ccccc2; CC(C)CC(NC(=O)OCCSc1
    ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
    ; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC
    1=O)[C@H](O)S(=O)(=O)O)NC(=O)OCCSc2ccccc
    2    		 (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid
    38976
    UV3
    ZINC000009970530    		 2 C11 H11 Br N2 O2 InChI=1S/C11H11BrN2O2/c12
    -8-3-1-2-7-6(5-14-10(7)8)
    4-9(13)11(15)16/h1-3,5,9,
    14H,4,13H2,(H,15,16)/t9-/
    m0/s1;
    VMMOOBBCGTVDGP-VIFPVBQESA-N    		 N[C@@H](Cc1c[nH]c2c(Br)cccc12)C(O)=O; c1
    cc2c(c[nH]c2c(c1)Br)CC(C(=O)O)N; N[CH](C
    c1c[nH]c2c(Br)cccc12)C(O)=O; c1cc2c(c[nH
    ]c2c(c1)Br)C[C@@H](C(=O)O)N    		 7-bromo-L-tryptophan
    38977
    UV4
    ZINC000584905702    		 4 C14 H10 N2 O3 InChI=1S/C14H10N2O3/c17-1
    3(10-5-2-1-3-6-10)15-12-8
    -4-7-11(9-12)14(18)16-19/
    h1-9H,(H,15,17);
    BZGLPPUMZXGKFN-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)Nc2cccc(c2)C(=O)N=O; O=NC
    (=O)c1cccc(NC(=O)c2ccccc2)c1; c1ccc(C(=O
    )N=O)cc1NC(=O)c2ccccc2    		 3-(benzoylamino)-N-oxobenzamide
    38978
    UV5    		 4 C19 H13 F3 N6 O3 InChI=1S/C19H13F3N6O3/c1-
    23-16(30)10-5-7-27-13(8-1
    0)26-15(11-4-2-3-6-24-11)
    17(27)28-14(29)9-12(19(20
    ,21)22)25-18(28)31/h2-8H,
    9H2,1H3,(H,23,30);
    QORQCYPXGXBYBR-UHFFFAOYSA-N    		 CNC(=O)c1ccn2c(c1)nc(c3ccccn3)c2N4C(=O)C
    C(=NC4=O)C(F)(F)F; CNC(=O)c1ccn2c(c1)nc(
    c2N3C(=O)CC(=NC3=O)C(F)(F)F)c4ccccn4    		 3-[2,6-bis(oxidanylidene)-4-(trifluoromethyl)-5~{H}-pyrimidin-1-yl]-~{N}-methyl-2-pyridin-2-yl-imidazo[1,2-a]pyridine-7-carboxamide
    38979
    UV6    		 2 C18 H25 N O8 InChI=1S/C18H25NO8/c1-8-5
    -14(22)26-12-6-10(3-4-11(
    8)12)25-18-15(19-9(2)21)1
    7(24)16(23)13(7-20)27-18/
    h3-4,6,8,13-18,20,22-24H,
    5,7H2,1-2H3,(H,19,21)/t8-
    ,13-,14-,15-,16-,17-,18-/
    m1/s1;
    STEBYXKOKBUTKJ-ZAIAHUIPSA-N    		 C[C@@H]1C[C@@H](Oc2c1ccc(c2)O[C@H]3[C@@H
    ]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O
    ; C[C@@H]1C[C@H](O)Oc2cc(O[C@@H]3O[C@H](
    CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)ccc12;
    CC1CC(Oc2c1ccc(c2)OC3C(C(C(C(O3)CO)O)O)
    NC(=O)C)O; C[CH]1C[CH](O)Oc2cc(O[CH]3O[C
    H](CO)[CH](O)[CH](O)[CH]3NC(C)=O)ccc12    		 ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-2-[[(2~{R},4~{R})-4-methyl-2-oxidanyl-3,4-dihydro-2~{H}-chromen-7-yl]oxy]-4,5-bis(oxidanyl)oxan-3-yl]ethanamide
    38980
    UV7
    ZINC000037987327    		 2 C6 H9 N3 O InChI=1S/C6H9N3O/c1-5(10)
    7-2-6-3-8-9-4-6/h3-4H,2H2
    ,1H3,(H,7,10)(H,8,9);
    VFAFDDVJGKOBTH-UHFFFAOYSA-N    		 CC(=O)NCc1c[nH]nc1; n1cc(cn1)CNC(C)=O N-[(1H-pyrazol-4-yl)methyl]acetamide
    38981
    UV8    		 1 C24 H27 Br O2 InChI=1S/C24H27BrO2/c1-15
    (12-17-6-7-18(22(26)27)14
    -21(17)25)16-8-9-19-20(13
    -16)24(4,5)11-10-23(19,2)
    3/h6-9,12-14H,10-11H2,1-5
    H3,(H,26,27);
    CTUBWRWXDXMLOB-UHFFFAOYSA-N    		 CC(=Cc1ccc(cc1Br)C(O)=O)c2ccc3c(c2)C(C)(
    C)CCC3(C)C; CC(=Cc1ccc(cc1Br)C(=O)O)c2cc
    c3c(c2)C(CCC3(C)C)(C)C; O=C(O)c1ccc(c(Br
    )c1)\C=C(\c2ccc3c(c2)C(CCC3(C)C)(C)C)C;
    C\C(=C/c1ccc(cc1Br)C(O)=O)c2ccc3c(c2)C(C
    )(C)CCC3(C)C    		 3-bromo-4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid
    38982
    UV9
    ZINC000070654445    		 1 C9 H18 N2 O InChI=1S/C9H18N2O/c1-8(2)
    3-5-9(11,6-4-8)7(10)12/h3
    -6,11H2,1-2H3,(H2,10,12);
    SCEKEGZXSWOPCH-UHFFFAOYSA-N    		 CC1(CCC(CC1)(C(=O)N)N)C; CC1(C)CCC(N)(CC
    1)C(N)=O; O=C(N)C1(N)CCC(C)(C)CC1    		 1-amino-4,4-dimethylcyclohexane-1-carboxamide
    38983
    UVA
    ZINC000034246003    		 13 C8 H11 N O2 S InChI=1S/C8H11NO2S/c1-9-7
    -5-3-4-6-8(7)12(2,10)11/h
    3-6,9H,1-2H3;
    YLDKGNWSSXYUAH-UHFFFAOYSA-N    		 CNc1ccccc1[S](C)(=O)=O; CNc1ccccc1S(=O)(
    =O)C; c1cc(S(C)(=O)=O)c(NC)cc1    		 N-methyl-2-(methylsulfonyl)aniline
    38984
    UVB    		 1 C12 H15 N O4 S InChI=1S/C12H15NO4S/c14-9
    -10-3-5-12(6-4-10)18(16,1
    7)13-7-1-2-11(15)8-13/h3-
    6,9,11,15H,1-2,7-8H2/t11-
    /m0/s1;
    YDKGHQGIUFOPLS-NSHDSACASA-N    		 c1cc(ccc1C=O)S(=O)(=O)N2CCCC(C2)O; c1cc(
    ccc1C=O)S(=O)(=O)N2CCC[C@@H](C2)O; O[CH]
    1CCCN(C1)[S](=O)(=O)c2ccc(C=O)cc2; O[C@H
    ]1CCCN(C1)[S](=O)(=O)c2ccc(C=O)cc2    		 4-[(3~{S})-3-oxidanylpiperidin-1-yl]sulfonylbenzaldehyde
    38985
    UVC    		 8 C9 H12 N2 O9 V InChI=1S/C9H10N2O6.2H2O.O
    .V/c12-3-4-6(14)7(15)8(17
    -4)11-2-1-5(13)10-9(11)16
    ;;;;/h1-2,4,6-8,12H,3H2,(
    H,10,13,16);2*1H2;;/q-2;;
    ;;+4/p-2/t4-,6-,7-,8-;;;;
    /m1..../s1;
    JSPAHXDHRUTBDP-ODQFIEKDSA-L    		 C1=CN(C(=O)NC1=O)C2C3C(C(O2)CO)O[V](=O)(
    O3)(O)O; C1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C
    @@H]([C@H](O2)CO)O[V](=O)(O3)(O)O; OC[CH
    ]1O[CH]([CH]2O[V](O)(O)(=O)O[CH]12)N3C=C
    C(=O)NC3=O; OC[C@H]1O[C@H]([C@@H]2O[V](O
    )(O)(=O)O[C@H]12)N3C=CC(=O)NC3=O; O=[V]1
    (OC2C(OC(C2O1)CO)N3C=CC(=O)NC3=O)(O)O    		 URIDINE-2',3'-VANADATE
    38986
    UVD
    CHEMBL1904189
    ZINC000000036068    		 1 C14 H14 N2 O2 InChI=1S/C14H14N2O2/c1-18
    -14(17)16-13-4-2-11(3-5-1
    3)10-12-6-8-15-9-7-12/h2-
    9H,10H2,1H3,(H,16,17);
    ZWUBZIQOXMHHOZ-UHFFFAOYSA-N    		 n2ccc(Cc1ccc(cc1)NC(OC)=O)cc2; COC(=O)Nc
    1ccc(Cc2ccncc2)cc1; COC(=O)Nc1ccc(cc1)Cc
    2ccncc2    		 methyl {4-[(pyridin-4-yl)methyl]phenyl}carbamate
    38987
    UVE    		 1 C15 H13 N O4 S InChI=1S/C15H13NO4S/c17-1
    1-12-5-7-13(8-6-12)21(18,
    19)16-9-10-20-15-4-2-1-3-
    14(15)16/h1-8,11H,9-10H2;
    PPKCVZZBSKTFSM-UHFFFAOYSA-N    		 c1ccc2c(c1)N(CCO2)S(=O)(=O)c3ccc(cc3)C=O
    ; O=Cc1ccc(cc1)[S](=O)(=O)N2CCOc3ccccc23    		 4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)benzaldehyde
    38988
    UVF    		 1 C22 H24 N6 O2 InChI=1S/C22H24N6O2/c1-2-
    27-20-19(21(29)25-22(27)3
    0)28(13-15-8-4-3-5-9-15)1
    8(24-20)12-16-14-26-11-7-
    6-10-17(26)23-16/h3-5,8-9
    ,14H,2,6-7,10-13H2,1H3,(H
    ,25,29,30);
    XFMJUABYLXDYGS-UHFFFAOYSA-N    		 CCN1c2c(n(c(n2)Cc3cn4c(n3)CCCC4)Cc5ccccc
    5)C(=O)NC1=O; CCN1C(=O)NC(=O)c2n(Cc3cccc
    c3)c(Cc4cn5CCCCc5n4)nc12    		 3-ethyl-7-(phenylmethyl)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
    38989
    UVG
    ZINC000036165919    		 2 C6 H9 N3 O InChI=1S/C6H9N3O/c1-9(2)6
    (10)5-3-7-8-4-5/h3-4H,1-2
    H3,(H,7,8);
    XHOFWFVNVHZGMB-UHFFFAOYSA-N    		 CN(C)C(=O)c1c[nH]nc1; n1ncc(c1)C(N(C)C)=
    O    		 N,N-dimethyl-1H-pyrazole-4-carboxamide
    38990
    UVH    		 1 C14 H20 N2 O3 S InChI=1S/C14H20N2O3S/c1-1
    2(2)15-7-9-16(10-8-15)20(
    18,19)14-5-3-13(11-17)4-6
    -14/h3-6,11-12H,7-10H2,1-
    2H3;
    KXGWDCYDOVLUHC-UHFFFAOYSA-N    		 CC(C)N1CCN(CC1)S(=O)(=O)c2ccc(cc2)C=O; C
    C(C)N1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2    		 4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde
    38991
    UVJ
    ZINC000000560684    		 2 C11 H13 N3 O InChI=1S/C11H13N3O/c1-8-1
    3-9-4-2-3-5-10(9)14(8)7-6
    -11(12)15/h2-5H,6-7H2,1H3
    ,(H2,12,15);
    HZTUIHZIQKFSIL-UHFFFAOYSA-N    		 Cc1nc2ccccc2n1CCC(N)=O; Cc1nc2ccccc2n1CC
    C(=O)N; n2(c1ccccc1nc2C)CCC(N)=O    		 3-(2-methyl-1H-benzimidazol-1-yl)propanamide
    38992
    UVK    		 1 C15 H12 F N O4 S InChI=1S/C15H12FNO4S/c16-
    12-3-6-15-14(9-12)17(7-8-
    21-15)22(19,20)13-4-1-11(
    10-18)2-5-13/h1-6,9-10H,7
    -8H2;
    NKYSMAFCOBNWNB-UHFFFAOYSA-N    		 Fc1ccc2OCCN(c2c1)[S](=O)(=O)c3ccc(C=O)cc
    3; c1cc(ccc1C=O)S(=O)(=O)N2CCOc3c2cc(cc3
    )F    		 4-[(6-fluoranyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde
    38993
    UVM
    ZINC000000393697    		 1 C7 H13 N O3 InChI=1S/C7H13NO3/c1-2-11
    -7(9)8-3-5-10-6-4-8/h2-6H
    2,1H3;
    RTBBWCJKGBZVGL-UHFFFAOYSA-N    		 CCOC(=O)N1CCOCC1; C1OCCN(C(OCC)=O)C1 ethyl morpholine-4-carboxylate
    38994
    UVN    		 1 C11 H12 N2 O4 S InChI=1S/C11H12N2O4S/c14-
    8-9-1-3-10(4-2-9)18(16,17
    )13-6-5-12-11(15)7-13/h1-
    4,8H,5-7H2,(H,12,15);
    AGWGMFBDKFNHRP-UHFFFAOYSA-N    		 c1cc(ccc1C=O)S(=O)(=O)N2CCNC(=O)C2; O=Cc
    1ccc(cc1)[S](=O)(=O)N2CCNC(=O)C2    		 4-(3-oxidanylidenepiperazin-1-yl)sulfonylbenzaldehyde
    38995
    UVO
    ZINC000038821552    		 1 C7 H7 N O3 InChI=1S/C7H7NO3/c1-11-5-
    2-3-6(8-10)7(9)4-5/h2-4,9
    H,1H3;
    RNBFLAJNUZQUIK-UHFFFAOYSA-N    		 COc1ccc(N=O)c(O)c1; COc1ccc(c(c1)O)N=O;
    O=Nc1ccc(cc1O)OC    		 5-methoxy-2-nitrosophenol
    38996
    UVP    		 0 C11 H16 N2 O8 P InChI=1S/C11H15N2O8P/c1-2
    0-9-8(15)6(3-5-22(17,18)1
    9)21-10(9)13-4-2-7(14)12-
    11(13)16/h2-6,8-10,15H,1H
    3,(H3,12,14,16,17,18,19)/
    p+1/b5-3+/t6-,8-,9-,10-/m
    1/s1;
    XBCZHNUNHZIGAE-JKXAUABFSA-O    		 CO[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]2ccc(O
    )nc2O)\C=C\[P](O)(O)=O; CO[C@@H]1[C@@H](
    [C@H](O[C@H]1[n+]2ccc(nc2O)O)/C=C/P(=O)(
    O)O)O; O=P(O)([C@H]=CC1OC(C(C1O)OC)[n+]2
    c(O)nc(O)cc2)O; CO[CH]1[CH](O)[CH](O[CH]
    1[n+]2ccc(O)nc2O)C=C[P](O)(O)=O; COC1C(C
    (OC1[n+]2ccc(nc2O)O)C=CP(=O)(O)O)O    		 1-[(5E)-5,6-dideoxy-2-O-methyl-6-phosphono-beta-D-ribo-hex-5-enofuranosyl]-2,4-dihydroxypyrimidin-1-ium;
    uridine vinyl phosphonate
    38997
    UVQ    		 1 C16 H14 F N O3 S InChI=1S/C16H14FNO3S/c17-
    14-5-8-16-13(10-14)2-1-9-
    18(16)22(20,21)15-6-3-12(
    11-19)4-7-15/h3-8,10-11H,
    1-2,9H2;
    HFGLWYIDQNXWJN-UHFFFAOYSA-N    		 c1cc(ccc1C=O)S(=O)(=O)N2CCCc3c2ccc(c3)F;
    Fc1ccc2N(CCCc2c1)[S](=O)(=O)c3ccc(C=O)c
    c3    		 4-[(6-fluoranyl-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde
    38998
    UVS
    CHEMBL1430496
    ZINC000001076074    		 6 C4 H7 N3 O S InChI=1S/C4H7N3OS/c1-8-2-
    3-6-7-4(5)9-3/h2H2,1H3,(H
    2,5,7);
    ZLDOCTTXAVVDHG-UHFFFAOYSA-N    		 COCc1nnc(s1)N; n1nc(COC)sc1N; COCc1sc(N)
    nn1    		 5-(methoxymethyl)-1,3,4-thiadiazol-2-amine
    38999
    UVT    		 1 C12 H15 N O3 S InChI=1S/C12H15NO3S/c1-10
    -3-2-8-13(10)17(15,16)12-
    6-4-11(9-14)5-7-12/h4-7,9
    -10H,2-3,8H2,1H3/t10-/m0/
    s1;
    SUVLDBQTTBXTBR-JTQLQIEISA-N    		 C[C@H]1CCCN1S(=O)(=O)c2ccc(cc2)C=O; C[CH
    ]1CCCN1[S](=O)(=O)c2ccc(C=O)cc2; CC1CCCN
    1S(=O)(=O)c2ccc(cc2)C=O; C[C@H]1CCCN1[S]
    (=O)(=O)c2ccc(C=O)cc2    		 4-[(2~{S})-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
    39000
    UVU    		 1 C25 H24 N8 O2 S InChI=1S/C25H24N8O2S/c1-4
    -32-22-21(23(34)28-24(32)
    35)33(13-16-5-7-17(8-6-16
    )19-9-10-30(3)29-19)20(27
    -22)11-18-14-31-12-15(2)3
    6-25(31)26-18/h5-10,12,14
    H,4,11,13H2,1-3H3,(H,28,3
    4,35);
    RLVQMIFZROVBAO-UHFFFAOYSA-N    		 CCN1c2c(n(c(n2)Cc3cn4cc(sc4n3)C)Cc5ccc(c
    c5)c6ccn(n6)C)C(=O)NC1=O; CCN1C(=O)NC(=O
    )c2n(Cc3ccc(cc3)c4ccn(C)n4)c(Cc5cn6cc(C)
    sc6n5)nc12    		 3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione
    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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