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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
    U0C    		 1 C27 H32 N4 O3 InChI=1S/C27H32N4O3/c1-30
    -16-19-11-20(31-9-7-28-8-
    10-31)5-6-21(19)23-15-29-
    14-22(24(23)17-30)18-12-2
    5(32-2)27(34-4)26(13-18)3
    3-3/h5-6,11-15,28H,7-10,1
    6-17H2,1-4H3;
    YNAFROCLXSLUGD-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)c2cncc3c2CN(C)Cc4cc(cc
    c34)N5CCNCC5; CN1Cc2cc(ccc2-c3cncc(c3C1)
    c4cc(c(c(c4)OC)OC)OC)N5CCNCC5    		 6-methyl-9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydropyrido[4,3-d][2]benzazepine
    38802
    U0D
    CHEMBL5199938    		 2 C31 H36 F3 N7 InChI=1S/C31H36F3N7/c1-21
    -17-22(2)19-25(18-21)37-3
    0-35-12-9-27(38-30)29-28(
    23-5-7-24(8-6-23)31(32,33
    )34)36-20-41(29)26-10-13-
    40(14-11-26)16-15-39(3)4/
    h5-9,12,17-20,26H,10-11,1
    3-16H2,1-4H3,(H,35,37,38);
    XTJARSYKQDZEOI-UHFFFAOYSA-N    		 n2(cnc(c1ccc(cc1)C(F)(F)F)c2c3ccnc(n3)Nc
    4cc(cc(c4)C)C)C5CCN(CC5)CCN(C)C; Cc1cc(c
    c(c1)Nc2nccc(n2)c3c(ncn3C4CCN(CC4)CCN(C)
    C)c5ccc(cc5)C(F)(F)F)C; CN(C)CCN1CCC(CC1
    )n2cnc(c3ccc(cc3)C(F)(F)F)c2c4ccnc(Nc5cc
    (C)cc(C)c5)n4    		 4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
    38803
    U0E    		 18 C28 H52 N8 O6 InChI=1S/C28H52N8O6/c1-16
    (2)19(15-23(38)22(34-17(3
    )37)14-18-8-5-4-6-9-18)26
    (41)36-21(11-12-24(29)39)
    27(42)35-20(25(30)40)10-7
    -13-33-28(31)32/h16,18-23
    ,38H,4-15H2,1-3H3,(H2,29,
    39)(H2,30,40)(H,34,37)(H,
    35,42)(H,36,41)(H4,31,32,
    33)/t19-,20-,21-,22-,23-/
    m0/s1;
    XTOQWMLQBSGKOK-VUBDRERZSA-N    		 CC(C)[CH](C[CH](O)[CH](CC1CCCCC1)NC(C)=O
    )C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CCCNC(N)
    =N)C(N)=O; CC(C)C(CC(C(CC1CCCCC1)NC(=O)C
    )O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C
    (=O)N; CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC
    1)NC(=O)C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N
    [C@@H](CCCNC(=N)N)C(=O)N; CC(C)[C@H](C[C
    @H](O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@
    H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)
    =O; O=C(N)C(NC(=O)C(NC(=O)C(C(C)C)CC(O)C
    (NC(=O)C)CC1CCCCC1)CCC(=O)N)CCCNC(=[N@H]
    )N    		 N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE
    38804
    U0G
    CHEMBL5184791
    DB13948
    ZINC000098210306    		 1 C18 H20 N2 O3 InChI=1S/C18H20N2O3/c1-22
    -17-10-15(11-19)18(23-2)9
    -13(17)7-8-20-12-14-5-3-4
    -6-16(14)21/h3-6,9-10,20-
    21H,7-8,12H2,1-2H3;
    VWEDZTZAXHMZIL-UHFFFAOYSA-N    		 COc1cc(c(cc1C#N)OC)CCNCc2ccccc2O; COc2c(
    cc(c(CCNCc1c(cccc1)O)c2)OC)C#N; COc1cc(C
    #N)c(OC)cc1CCNCc2ccccc2O    		 4-(2-{[(2-hydroxyphenyl)methyl]amino}ethyl)-2,5-dimethoxybenzonitrile
    38805
    U0H    		 3 C20 H25 N3 O4 InChI=1S/C20H25N3O4/c1-13
    -14(9-7-11-16(13)26-5)17(
    24)22-23(20(2,3)4)19(25)1
    5-10-8-12-21-18(15)27-6/h
    7-12H,1-6H3,(H,22,24);
    IQDJDSKRJNIDTA-UHFFFAOYSA-N    		 Cc1c(cccc1OC)C(=O)NN(C(=O)c2cccnc2OC)C(C
    )(C)C; COc1cccc(C(=O)NN(C(=O)c2cccnc2OC)
    C(C)(C)C)c1C    		 ~{N}-~{tert}-butyl-2-methoxy-~{N}'-(3-methoxy-2-methyl-phenyl)carbonyl-pyridine-3-carbohydrazide
    38806
    U0I    		 2 C22 H20 F3 N3 O5 InChI=1S/C22H20F3N3O5/c1-
    33-16-10-12(6-7-15(16)29)
    8-9-26-20(31)18-19(30)21(
    32)28-17(27-18)11-13-4-2-
    3-5-14(13)22(23,24)25/h2-
    7,10,29-30H,8-9,11H2,1H3,
    (H,26,31)(H,27,28,32);
    QUQYRTNVRWIOMG-UHFFFAOYSA-N    		 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)Cc3ccc
    cc3C(F)(F)F)ccc1O; OC1=C(N=C(Cc2ccccc2C(
    F)(F)F)NC1=O)C(=O)NCCc1ccc(O)c(OC)c1; CO
    c1cc(ccc1O)CCNC(=O)C2=C(C(=O)NC(=N2)Cc3c
    cccc3C(F)(F)F)O    		 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide
    38807
    U0J    		 0 C19 H16 Cl2 N2 Ru InChI=1S/C19H17N2.2ClH.Ru
    /c1-20-10-11-21(14-20)13-
    19-17-8-4-2-6-15(17)12-16
    -7-3-5-9-18(16)19;;;/h2-1
    2,14H,13H2,1H3;2*1H;/q;;;
    +2/p-2;
    KISMSSNGIFBOOC-UHFFFAOYSA-L    		 C4=CN(Cc2c1ccccc1cc3ccccc23)C(N4C)[Ru](C
    l)Cl; CN1C=CN([C]1[Ru](Cl)Cl)Cc2c3ccccc3
    cc4c2cccc4; CN1CN(Cc2c3ccccc3cc4ccccc24)
    C=C1.Cl[Ru]Cl    		 {(2R)-1-[(anthracen-9-yl)methyl]-3-methyl-2,3-dihydro-1H-imidazol-2-yl}(dichloro)ruthenium
    38808
    U0K
    CHEMBL5087055    		 1 C21 H27 N9 O InChI=1S/C21H27N9O/c1-12-
    5-4-7-29(12)20-15(9-22)17
    -18(23)26-21(27-19(17)28(
    20)3)25-16-10-24-30(13(16
    )2)14-6-8-31-11-14/h10,12
    ,14H,4-8,11H2,1-3H3,(H3,2
    3,25,26,27)/t12-,14-/m1/s
    1;
    QSDVZPULRUJSBC-TZMCWYRMSA-N    		 Cc1c(cnn1C2CCOC2)Nc3nc(c4c(c(n(c4n3)C)N5
    CCCC5C)C#N)N; C[C@@H]1CCCN1c2n(C)c3nc(Nc
    4cnn([C@@H]5CCOC5)c4C)nc(N)c3c2C#N; C[CH
    ]1CCCN1c2n(C)c3nc(Nc4cnn([CH]5CCOC5)c4C)
    nc(N)c3c2C#N; Cc1c(cnn1[C@@H]2CCOC2)Nc3n
    c(c4c(c(n(c4n3)C)N5CCC[C@H]5C)C#N)N    		 4-amino-7-methyl-2-({5-methyl-1-[(3R)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;
    4-azanyl-7-methyl-2-[[5-methyl-1-[(3~{R})-oxolan-3-yl]pyrazol-4-yl]amino]-6-[(2~{R})-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    38809
    U0L    		 1 C21 H19 Cl F N3 O2 S InChI=1S/C21H19ClFN3O2S/c
    1-21(2,28-15-6-7-16(22)17
    (23)10-15)20(27)26-14-5-3
    -4-12(8-14)13-9-18(19(24)
    25)29-11-13/h3-11H,1-2H3,
    (H3,24,25)(H,26,27);
    WDKBGNFKAOQJAM-UHFFFAOYSA-N    		 CC(C)(Oc1ccc(Cl)c(F)c1)C(=O)Nc2cccc(c2)c
    3csc(c3)C(N)=N; [H]/N=C(\c1cc(cs1)c2cccc
    (c2)NC(=O)C(C)(C)Oc3ccc(c(c3)F)Cl)/N; CC
    (C)(C(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N)Oc3c
    cc(c(c3)F)Cl    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-chloranyl-3-fluoranyl-phenoxy)-2-methyl-propanamide
    38810
    U0M
    ZINC000272584676    		 3 C9 H12 F N3 S InChI=1S/C9H12FN3S/c1-7-1
    1-12-9(14-7)6-13-4-2-3-8(
    10)5-13/h3H,2,4-6H2,1H3;
    WRJUIVWNZADJJL-UHFFFAOYSA-N    		 C=1CCN(CC=1F)Cc2nnc(C)s2; Cc1sc(CN2CCC=C
    (F)C2)nn1; Cc1nnc(s1)CN2CCC=C(C2)F    		 5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine
    38811
    U0N
    CHEMBL5083563    		 1 C18 H23 N9 InChI=1S/C18H23N9/c1-10-6
    -5-7-27(10)17-12(8-19)14-
    15(20)22-18(23-16(14)26(1
    7)4)21-13-9-25(3)24-11(13
    )2/h9-10H,5-7H2,1-4H3,(H3
    ,20,21,22,23)/t10-/m1/s1;
    HZCHVYOFMPDLIU-SNVBAGLBSA-N    		 C[C@@H]1CCCN1c2n(C)c3nc(Nc4cn(C)nc4C)nc(
    N)c3c2C#N; C[CH]1CCCN1c2n(C)c3nc(Nc4cn(C
    )nc4C)nc(N)c3c2C#N; Cc1c(cn(n1)C)Nc2nc(c
    3c(c(n(c3n2)C)N4CCC[C@H]4C)C#N)N; Cc1c(c
    n(n1)C)Nc2nc(c3c(c(n(c3n2)C)N4CCCC4C)C#N
    )N    		 4-amino-2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;
    4-azanyl-2-[(1,3-dimethylpyrazol-4-yl)amino]-7-methyl-6-[(2~{R})-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    38812
    U0O
    ZINC000004244878    		 4 C3 H3 I N2 InChI=1S/C3H3IN2/c4-3-1-5
    -2-6-3/h1-2H,(H,5,6);
    BHCMXJKPZOPRNN-UHFFFAOYSA-N    		 c1c([nH]cn1)I; Ic1cnc[NH]1; Ic1[nH]cnc1 5-iodo-1H-imidazole
    38813
    U0P
    ZINC000046885388    		 2 C10 H15 N3 O2 InChI=1S/C10H15N3O2/c1-7-
    5-9(12-15-7)6-13(2)10(14)
    11-8-3-4-8/h5,8H,3-4,6H2,
    1-2H3,(H,11,14);
    QKUCRJSBLDVNFL-UHFFFAOYSA-N    		 CN(Cc1cc(C)on1)C(=O)NC2CC2; Cc1cc(no1)CN
    (C)C(=O)NC2CC2; C(N(C)Cc1noc(c1)C)(NC2CC
    2)=O    		 N'-cyclopropyl-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
    38814
    U0Q
    CHEMBL5075978    		 2 C17 H21 N9 InChI=1S/C17H21N9/c1-10-5
    -4-6-26(10)16-12(7-18)13-
    14(19)22-17(23-15(13)25(1
    6)3)21-11-8-20-24(2)9-11/
    h8-10H,4-6H2,1-3H3,(H3,19
    ,21,22,23)/t10-/m1/s1;
    QQIQPTYOVZSTDB-SNVBAGLBSA-N    		 C[C@@H]1CCCN1c2n(C)c3nc(Nc4cnn(C)c4)nc(N
    )c3c2C#N; CC1CCCN1c2c(c3c(nc(nc3n2C)Nc4c
    nn(c4)C)N)C#N; C[C@@H]1CCCN1c2c(c3c(nc(n
    c3n2C)Nc4cnn(c4)C)N)C#N; C[CH]1CCCN1c2n(
    C)c3nc(Nc4cnn(C)c4)nc(N)c3c2C#N    		 4-amino-7-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;
    4-azanyl-7-methyl-2-[(1-methylpyrazol-4-yl)amino]-6-[(2~{R})-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    38815
    U0R    		 2 C13 H8 Br2 Cl N O2 InChI=1S/C13H8Br2ClNO2/c1
    4-9-1-2-11(16)8(3-9)7-19-
    13-4-10(15)5-17-12(13)6-1
    8/h1-6H,7H2;
    OIJLGOGZDMHSIL-UHFFFAOYSA-N    		 Clc1ccc(Br)cc1COc2cc(Br)cnc2C=O; O=Cc1nc
    c(Br)cc1OCc1cc(Br)ccc1Cl; c1cc(c(cc1Br)C
    Oc2cc(cnc2C=O)Br)Cl    		 5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde
    38816
    U0S
    ZINC000096462121    		 3 C11 H15 N3 O InChI=1S/C11H15N3O/c1-5-1
    4(10-7-12-3-4-13-10)8-11(
    1)2-6-15-9-11/h3-4,7H,1-2
    ,5-6,8-9H2/t11-/m0/s1;
    ITTBXBSSJHVWJS-NSHDSACASA-N    		 c1cnc(cn1)N2CC[C@@]3(C2)CCOC3; C3CC2(CN(
    c1nccnc1)CC2)CO3; c1cnc(cn1)N2CCC3(C2)CC
    OC3; C1C[C]2(CCN(C2)c3cnccn3)CO1; C1C[C@
    ]2(CCN(C2)c3cnccn3)CO1    		 (5S)-7-(pyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane
    38817
    U0T
    CHEMBL5092087    		 1 C21 H27 N9 O InChI=1S/C21H27N9O/c1-12-
    5-4-7-29(12)20-15(9-22)17
    -18(23)26-21(27-19(17)28(
    20)3)25-16-10-24-30(13(16
    )2)14-6-8-31-11-14/h10,12
    ,14H,4-8,11H2,1-3H3,(H3,2
    3,25,26,27)/t12-,14+/m1/s
    1;
    QSDVZPULRUJSBC-OCCSQVGLSA-N    		 Cc1c(cnn1C2CCOC2)Nc3nc(c4c(c(n(c4n3)C)N5
    CCCC5C)C#N)N; C[C@@H]1CCCN1c2n(C)c3nc(Nc
    4cnn([C@H]5CCOC5)c4C)nc(N)c3c2C#N; Cc1c(
    cnn1[C@H]2CCOC2)Nc3nc(c4c(c(n(c4n3)C)N5C
    CC[C@H]5C)C#N)N; C[CH]1CCCN1c2n(C)c3nc(N
    c4cnn([CH]5CCOC5)c4C)nc(N)c3c2C#N    		 4-amino-7-methyl-2-({5-methyl-1-[(3S)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;
    4-azanyl-7-methyl-2-[[5-methyl-1-[(3~{S})-oxolan-3-yl]pyrazol-4-yl]amino]-6-[(2~{R})-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    38818
    U0U    		 1 C16 H16 F2 N O5 P InChI=1S/C16H16F2NO5P/c17
    -16(18,12-6-2-1-3-7-12)11
    -19-15(20)10-24-13-8-4-5-
    9-14(13)25(21,22)23/h1-9H
    ,10-11H2,(H,19,20)(H2,21,
    22,23);
    YXTJSWXZBWLQLV-UHFFFAOYSA-N    		 c1ccc(cc1)C(CNC(=O)COc2ccccc2P(=O)(O)O)(
    F)F; O[P](O)(=O)c1ccccc1OCC(=O)NCC(F)(F)
    c2ccccc2    		 [2-[2-[[2,2-bis(fluoranyl)-2-phenyl-ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid
    38819
    U0V
    CHEMBL1440644
    ZINC000000529238    		 5 C14 H13 F N2 O InChI=1S/C14H13FN2O/c15-1
    3-4-2-1-3-12(13)14(18)17-
    10-7-11-5-8-16-9-6-11/h1-
    6,8-9H,7,10H2,(H,17,18);
    HQJMILNSKHZGJL-UHFFFAOYSA-N    		 c2(CCNC(c1c(F)cccc1)=O)ccncc2; c1ccc(c(c
    1)C(=O)NCCc2ccncc2)F; Fc1ccccc1C(=O)NCCc
    2ccncc2    		 2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide
    38820
    U0W
    CHEMBL5305929
    ZINC000000133424    		 11 C15 H14 O4 InChI=1S/C15H14O4/c16-15(
    17)14-7-6-13(19-14)9-18-1
    2-5-4-10-2-1-3-11(10)8-12
    /h4-8H,1-3,9H2,(H,16,17);
    BQKLXOGKDTYPRT-UHFFFAOYSA-N    		 OC(=O)c1oc(COc2ccc3CCCc3c2)cc1; c1cc2c(c
    c1OCc3ccc(o3)C(=O)O)CCC2    		 5-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-2-furoic acid;
    5-(2,3-dihydro-1~{H}-inden-5-yloxymethyl)furan-2-carboxylic acid;
    5-(indan-5-yloxymethyl)furan-2-carboxylic acid;
    5-(Indan-5-yloxymethyl)-furan-2-carboxylic acid;
    5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]furan-2-carboxylic acid
    38821
    U0X    		 1 C12 H20 F2 O9 InChI=1S/C12H20F2O9/c13-1
    -3-5(15)7(17)9(19)11(21-3
    )23-12-10(20)8(18)6(16)4(
    2-14)22-12/h3-12,15-20H,1
    -2H2/t3-,4-,5-,6-,7-,8+,9
    +,10-,11-,12-/m1/s1;
    CZAGHLGJQHEHTN-YDHPHUQESA-N    		 C([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C
    @@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CF)O)O
    )O)O)O)O)F; O[C@@H]1[C@H](O)[C@@H](CF)O[
    C@H](O[C@H]2O[C@H](CF)[C@@H](O)[C@H](O)[
    C@H]2O)[C@H]1O; C(C1C(C(C(C(O1)OC2C(C(C(
    C(O2)CF)O)O)O)O)O)O)F; O[CH]1[CH](O)[CH]
    (CF)O[CH](O[CH]2O[CH](CF)[CH](O)[CH](O)[
    CH]2O)[CH]1O    		 (2~{S},3~{S},4~{R},5~{S},6~{R})-2-(fluoranylmethyl)-6-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-(fluoranylmethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxane-3,4,5-triol
    38822
    U0Y
    CHEMBL4583025
    ZINC000016291906    		 1 C14 H18 N2 O2 InChI=1S/C14H18N2O2/c1-11
    -3-5-13(6-4-11)14(18)16-9
    -7-15(8-10-16)12(2)17/h3-
    6H,7-10H2,1-2H3;
    DRKSMECTOWRXKP-UHFFFAOYSA-N    		 Cc1ccc(cc1)C(=O)N2CCN(CC2)C(=O)C; CC(=O)
    N1CCN(CC1)C(=O)c2ccc(C)cc2; N2(CCN(C(c1c
    cc(cc1)C)=O)CC2)C(C)=O    		 1-[4-(4-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one
    38823
    U0Z    		 4 C10 H10 N2 S InChI=1S/C10H10N2S/c11-10
    -12-6-2-4-7-3-1-5-8(13-10
    )9(7)12/h1,3,5,11H,2,4,6H
    2/b11-10+;
    JHKKLXTWYNAHPM-ZHACJKMWSA-N    		 c1cc2c3c(c1)SC(=N)N3CCC2; [H]/N=C/1\N2CC
    Cc3c2c(ccc3)S1; N=C1Sc2cccc3CCCN1c23    		 5,6-dihydro-2-imino-2H,4H-thiazolo(5,4,3-IJ)quinoline;
    3-Thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-imine
    38824
    U1    		 0 U InChI=1S/U;
    JFALSRSLKYAFGM-UHFFFAOYSA-N    		 [U] URANIUM ATOM
    38825
    U10
    CHEMBL454801
    DB09270
    ZINC000085427689    		 575 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-UPTCCGCDSA-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)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)CC\C=
    C(/C)CC\C=C(/C)CC\C=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)CC=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)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)\CC\C=C(/C)\CC\C=
    C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\C
    CC=C(C)C    		 UBIQUINONE-10;
    Coenzyme Q10
    38826
    U11
    ZINC000014965709    		 1 C16 H20 F3 N3 O5 InChI=1S/C16H20F3N3O5/c1-
    8(14(25)21-7-11(23)27-2)2
    2-15(26)13(24)12(20)9-3-5
    -10(6-4-9)16(17,18)19/h3-
    6,8,12-13,24H,7,20H2,1-2H
    3,(H,21,25)(H,22,26)/t8-,
    12+,13-/m0/s1;
    KTNRONBAQGRLNO-CKLFPEKLSA-N    		 FC(F)(F)c1ccc(cc1)C(N)C(O)C(=O)NC(C(=O)N
    CC(=O)OC)C; C[C@@H](C(=O)NCC(=O)OC)NC(=O
    )[C@H]([C@@H](c1ccc(cc1)C(F)(F)F)N)O; CO
    C(=O)CNC(=O)[CH](C)NC(=O)[CH](O)[CH](N)c
    1ccc(cc1)C(F)(F)F; COC(=O)CNC(=O)[C@H](C
    )NC(=O)[C@@H](O)[C@H](N)c1ccc(cc1)C(F)(F
    )F; CC(C(=O)NCC(=O)OC)NC(=O)C(C(c1ccc(cc
    1)C(F)(F)F)N)O    		 METHYL N-{(2S,3R)-3-AMINO-2-HYDROXY-3-[4-(TRIFLUOROMETHYL)PHENYL]PROPANOYL}ALANYLGLYCINATE;
    {2-[3-AMINO-2-HYDROXY-3-(4-TRIFLUOROMETHYL-PHENYL)-PROPIONYLAMINO]-PROPIONYLAMINO}-ACETIC ACID METHYL ESTER
    38827
    U12
    ZINC000014965669    		 1 C10 H7 F3 N6 InChI=1S/C10H7F3N6/c11-10
    (12,13)5-2-1-3-6(4-5)16-1
    7-7-8(14)18-19-9(7)15/h1-
    4,14H,15H2/b14-8?,17-16+;
    SNTJRGVKGCPNBK-KGQVPBNKSA-N    		 FC(F)(F)c2cccc(/N=N/C=1C(=[N@H])N=NC=1N)
    c2; NC1=C(N=Nc2cccc(c2)C(F)(F)F)C(=N)N=N
    1; c1cc(cc(c1)/N=N/C2=C(N=NC2=N)N)C(F)(F
    )F; c1cc(cc(c1)N=NC2=C(N=NC2=N)N)C(F)(F)
    F    		 5-IMINO-4-(3-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YLAMINE
    38828
    U13    		 1 C9 H7 F N6 InChI=1S/C9H7FN6/c10-5-1-
    3-6(4-2-5)13-14-7-8(11)15
    -16-9(7)12/h1-4,11H,12H2/
    b11-8+,14-13+;
    HALOLQDLOLYIOW-ZOBWXTBZSA-N    		 [H]N=C1C(=C(N=N1)N)N=Nc2ccc(cc2)F; NC1=C
    (N=Nc2ccc(F)cc2)C(=N)N=N1; [H]/N=C/1\C(=
    C(N=N1)N)/N=N/c2ccc(cc2)F; Fc2ccc(/N=N/C
    =1C(=[N@H])N=NC=1N)cc2    		 4-(4-FLUORO-PHENYLAZO)-5-IMINO-5H-PYRAZOL-3-YLAMINE
    38829
    U14    		 1 C10 H8 N6 O2 InChI=1S/C10H8N6O2/c11-8-
    7(9(12)16-15-8)14-13-6-3-
    1-2-5(4-6)10(17)18/h1-4,1
    1H,12H2,(H,17,18)/b11-8-,
    14-13+;
    PIUSHRUXZPMNPD-KBABRGLLSA-N    		 [H]N=C1C(=C(N=N1)N)N=Nc2cccc(c2)C(=O)O;
    [H]/N=C\1/C(=C(N=N1)N)/N=N/c2cccc(c2)C(=
    O)O; O=C(O)c2cc(/N=N/C=1C(=[N@H])N=NC=1N
    )ccc2; NC1=C(N=Nc2cccc(c2)C(O)=O)C(=N)N=
    N1    		 3-(5-AMINO-3-IMINO-3H-PYRAZOL-4-YLAZO)-BENZOIC ACID
    38830
    U15
    DB08669
    ZINC000016052079    		 1 C20 H31 N3 O5 InChI=1S/C20H31N3O5/c1-11
    (2)10-15(20(27)28-5)23-18
    (25)13(4)22-19(26)17(24)1
    6(21)14-8-6-12(3)7-9-14/h
    6-9,11,13,15-17,24H,10,21
    H2,1-5H3,(H,22,26)(H,23,2
    5)/t13-,15+,16+,17-/m0/s1;
    BMHZOSJVDHAFEE-SVGFKBNWSA-N    		 COC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[C
    H](O)[CH](N)c1ccc(C)cc1; COC(=O)[C@@H](C
    C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H]
    (N)c1ccc(C)cc1; Cc1ccc(cc1)[C@H]([C@@H](
    C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O
    C)O)N; O=C(OC)C(NC(=O)C(NC(=O)C(O)C(N)c1
    ccc(cc1)C)C)CC(C)C; Cc1ccc(cc1)C(C(C(=O)
    NC(C)C(=O)NC(CC(C)C)C(=O)OC)O)N    		 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE;
    2-[2-(3-AMINO-2-HYDROXY-3-P-TOLYL-PROPIONYLAMINO)-PROPIONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER
    38831
    U16
    DB08670
    ZINC000016052056    		 1 C22 H35 N3 O5 InChI=1S/C22H35N3O5/c1-12
    (2)11-17(22(29)30-6)25-20
    (27)14(5)24-21(28)19(26)1
    8(23)16-9-7-15(8-10-16)13
    (3)4/h7-10,12-14,17-19,26
    H,11,23H2,1-6H3,(H,24,28)
    (H,25,27)/t14-,17+,18+,19
    -/m0/s1;
    WIWZNHHLFMPGGO-PIKADFDJSA-N    		 COC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[C
    H](O)[CH](N)c1ccc(cc1)C(C)C; O=C(OC)C(NC
    (=O)C(NC(=O)C(O)C(N)c1ccc(cc1)C(C)C)C)CC
    (C)C; CC(C)C[C@H](C(=O)OC)NC(=O)[C@H](C)
    NC(=O)[C@H]([C@@H](c1ccc(cc1)C(C)C)N)O;
    COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O
    )[C@@H](O)[C@H](N)c1ccc(cc1)C(C)C; CC(C)
    CC(C(=O)OC)NC(=O)C(C)NC(=O)C(C(c1ccc(cc1
    )C(C)C)N)O    		 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-ISOPROPYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE;
    2-{2-[3-AMINO-2-HYDROXY-3-(4-ISOPROPYL-PHENYL)-PROPIONYLAMINO]-PROPIONYLAMINO}-4-METHYL-PENTANOIC ACID METHYL ESTER
    38832
    U17
    ZINC000014965717    		 1 C17 H33 N3 O6 InChI=1S/C17H33N3O6/c1-5-
    6-7-11(18)14(22)16(24)20-
    13(9-21)15(23)19-12(8-10(
    2)3)17(25)26-4/h10-14,21-
    22H,5-9,18H2,1-4H3,(H,19,
    23)(H,20,24)/t11-,12+,13+
    ,14+/m1/s1;
    ZERLQNOHSLWIIV-RFGFWPKPSA-N    		 O=C(NC(C(=O)OC)CC(C)C)C(NC(=O)C(O)C(N)CC
    CC)CO; CCCCC(C(C(=O)NC(CO)C(=O)NC(CC(C)C
    )C(=O)OC)O)N; CCCC[CH](N)[CH](O)C(=O)N[C
    H](CO)C(=O)N[CH](CC(C)C)C(=O)OC; CCCC[C@
    @H](N)[C@H](O)C(=O)N[C@@H](CO)C(=O)N[C@@
    H](CC(C)C)C(=O)OC; CCCC[C@H]([C@@H](C(=O
    )N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)OC)
    O)N    		 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXYHEPTANOYL]-L-SERYL-L-LEUCINATE;
    2-[2-(3-AMINO-2-HYDROXY-HEPTANOYLAMINO)-3-HYDROXY-PROPIONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER
    38833
    U18    		 0 C27 H24 N4 O6 InChI=1/C27H24N4O6/c1-14-
    29-21-7-4-16-3-2-15(10-20
    (16)24(21)25(34)30-14)12-
    28-18-5-6-19-17(11-18)13-
    31(26(19)35)22(27(36)37)8
    -9-23(32)33/h2-7,10-11,22
    ,28H,8-9,12-13H2,1H3,(H,3
    2,33)(H,36,37)(H,29,30,34
    )/t22-/m0/s1/f/h30,32,36H;
    BRVFNEZMTRVUGW-NNSDDZCYDQ    		 CC1=Nc2ccc3ccc(cc3c2C(=O)N1)CNc4ccc5c(c4
    )CN(C5=O)[C@@H](CCC(=O)O)C(=O)O; CC1=Nc2
    ccc3ccc(CNc4ccc5c(CN([C@@H](CCC(O)=O)C(O
    )=O)C5=O)c4)cc3c2C(=O)N1; CC1=Nc2ccc3ccc
    (cc3c2C(=O)N1)CNc4ccc5c(c4)CN(C5=O)C(CCC
    (=O)O)C(=O)O; CC1=Nc2ccc3ccc(CNc4ccc5c(C
    N([CH](CCC(O)=O)C(O)=O)C5=O)c4)cc3c2C(=O
    )N1; O=C(O)C(N5C(=O)c1c(cc(cc1)NCc4cc3c(
    ccc2N=C(NC(=O)c23)C)cc4)C5)CCC(=O)O    		 (S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID
    38834
    U19    		 1 C10 H7 F3 N6 InChI=1S/C10H7F3N6/c11-10
    (12,13)5-3-1-2-4-6(5)16-1
    7-7-8(14)18-19-9(7)15/h1-
    4,14H,15H2/b14-8-,17-16+;
    KJHMEAOMPGLBTJ-LKCQKNGNSA-N    		 NC1=C(N=Nc2ccccc2C(F)(F)F)C(=N)N=N1; FC(
    F)(F)c2c(/N=N/C=1C(=[N@H])N=NC=1N)cccc2;
    [H]N=C1C(=C(N=N1)N)N=Nc2ccccc2C(F)(F)F;
    [H]/N=C\1/C(=C(N=N1)N)/N=N/c2ccccc2C(F)
    (F)F    		 5-IMINO-4-(2-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YLAMINE
    38835
    U1A
    ZINC000000453311    		 1 C13 H18 N2 O3 S InChI=1S/C13H18N2O3S/c1-1
    1-3-5-13(6-4-11)19(17,18)
    15-9-7-14(8-10-15)12(2)16
    /h3-6H,7-10H2,1-2H3;
    RSIVSBAWSQRGLN-UHFFFAOYSA-N    		 Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)C; CC
    (=O)N1CCN(CC1)[S](=O)(=O)c2ccc(C)cc2; N1
    (CCN(CC1)S(c2ccc(cc2)C)(=O)=O)C(=O)C    		 1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
    38836
    U1B    		 2 C12 H14 N2 O4 InChI=1S/C12H14N2O4/c15-8
    -9-3-4-11(14(17)18)12(6-9
    )13-5-1-2-10(16)7-13/h3-4
    ,6,8,10,16H,1-2,5,7H2/t10
    -/m0/s1;
    GGOBRMGVXJGMTC-JTQLQIEISA-N    		 O[CH]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O; c1
    cc(c(cc1C=O)N2CCCC(C2)O)N(=O)=O; c1cc(c(
    cc1C=O)N2CCC[C@@H](C2)O)N(=O)=O; O[C@H]1
    CCCN(C1)c2cc(C=O)ccc2[N](=O)=O    		 4-nitro-3-[(3S)-3-oxidanylpiperidin-1-yl]benzaldehyde;
    4-nitro-3-[(3~{S})-3-oxidanylpiperidin-1-yl]benzaldehyde;
    3-(3-hydroxypiperidin-1-yl)-4-nitrobenzaldehyde
    38837
    U1C    		 5 C14 H10 N4 O5 InChI=1S/C14H10N4O5/c19-1
    3-8-17(14(20)16-13)15-7-1
    1-5-6-12(23-11)9-1-3-10(4
    -2-9)18(21)22/h1-7H,8H2,(
    H,16,19,20)/b15-7-;
    OZOMQRBLCMDCEG-CHHVJCJISA-N    		 [O-][N+](=O)c1ccc(cc1)c2oc(cc2)C=NN3CC(=
    O)NC3=O; c1cc(ccc1c2ccc(o2)C=NN3CC(=O)NC
    3=O)[N+](=O)[O-]; [O-][N+](=O)c1ccc(cc1)
    c1ccc(\C=N/N2CC(=O)NC2=O)o1; [O-][N+](=O
    )c1ccc(cc1)c2oc(cc2)\C=N/N3CC(=O)NC3=O    		 Dantrolene;
    1-[(Z)-{[5-(4-nitrophenyl)furan-2-yl]methylidene}amino]imidazolidine-2,4-dione
    38838
    U1D    		 1 C11 H14 N2 O2 S InChI=1S/C11H14N2O2S/c1-7
    (14)12-13-11(15)10-6-8-4-
    2-3-5-9(8)16-10/h6H,2-5H2
    ,1H3,(H,12,14)(H,13,15);
    DNSKRZJUSJXMPF-UHFFFAOYSA-N    		 CC(=O)NNC(=O)c1cc2c(s1)CCCC2; CC(=O)NNC(
    =O)c1sc2CCCCc2c1; N(NC(C)=O)C(c2cc1CCCCc
    1s2)=O    		 N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
    38839
    U1E
    CHEMBL1574733
    ZINC000000056476    		 2 C14 H18 N2 InChI=1S/C14H18N2/c1-15(2
    )12-9-5-7-11-8-6-10-13(14
    (11)12)16(3)4/h5-10H,1-4H
    3;
    GJFNRSDCSTVPCJ-UHFFFAOYSA-N    		 CN(C)c1cccc2c1c(ccc2)N(C)C; CN(C)c1cccc2
    cccc(N(C)C)c12    		 ~{N}1,~{N}1,~{N}8,~{N}8-tetramethylnaphthalene-1,8-diamine
    38840
    U1F    		 2 C16 H16 N O5 InChI=1S/C16H15NO5/c1-9-4
    -10(2)6-11(5-9)15(18)12-7
    -13(17(20)21)16(19)14(8-1
    2)22-3/h4-8H,1-3H3,(H-,18
    ,19,20,21)/p+1;
    BMCQZECDIDDMEU-UHFFFAOYSA-O    		 Cc1cc(cc(c1)C(=O)c2cc(c(c(c2)OC)O)[N+](=
    O)O)C; COc1cc(cc(c1O)[N+](O)=O)C(=O)c2cc
    (C)cc(C)c2    		 (3,5-dimethylphenyl)-(3-methoxy-5-nitro-4-oxidanyl-phenyl)methanone
    38841
    U1G
    CHEMBL1719073
    ZINC000000815570    		 1 C11 H14 N2 O3 InChI=1S/C11H14N2O3/c1-9(
    14)12-4-6-13(7-5-12)11(15
    )10-3-2-8-16-10/h2-3,8H,4
    -7H2,1H3;
    IVYZJWUTDZYPEB-UHFFFAOYSA-N    		 N1(CCN(CC1)C(C)=O)C(c2ccco2)=O; CC(=O)N1
    CCN(CC1)C(=O)c2ccco2; CC(=O)N1CCN(CC1)C(
    =O)c2occc2    		 1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one
    38842
    U1H
    CHEMBL274193
    ZINC000004219153    		 73 C8 H8 F3 N InChI=1S/C8H8F3N/c9-8(10,
    11)7-3-1-6(5-12)2-4-7/h1-
    4H,5,12H2;
    PRDBLLIPPDOICK-UHFFFAOYSA-N    		 c1cc(ccc1CN)C(F)(F)F; NCc1ccc(cc1)C(F)(F
    )F    		 [4-(trifluoromethyl)phenyl]methanamine;
    4-(Trifluoromethyl)benzylamine;
    p-trifluoromethylbenzylamine;
    4-Aminomethylbenzotrifluoride
    38843
    U1I    		 1 C13 H17 N O2 InChI=1S/C13H17NO2/c1-10-
    3-5-11(6-4-10)13(12(15)16
    -2)7-8-14-9-13/h3-6,14H,7
    -9H2,1-2H3/t13-/m0/s1;
    DZYXVONDWNODKG-ZDUSSCGKSA-N    		 Cc1ccc(cc1)C2(CCNC2)C(=O)OC; COC(=O)[C]1
    (CCNC1)c2ccc(C)cc2; COC(=O)[C@]1(CCNC1)c
    2ccc(C)cc2; Cc1ccc(cc1)[C@@]2(CCNC2)C(=O
    )OC; COC(=O)C1(CCNC1)c1ccc(C)cc1    		 methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate
    38844
    U1J    		 2 C14 H11 Br N2 O4 InChI=1S/C14H11BrN2O4/c1-
    9-2-3-10(4-13(9)17(19)20)
    8-21-14-5-11(15)6-16-12(1
    4)7-18/h2-7H,8H2,1H3;
    IEPAGAQTUCUSCM-UHFFFAOYSA-N    		 Cc1ccc(cc1[N+](=O)[O-])COc2cc(cnc2C=O)Br
    ; Cc1ccc(COc2cc(Br)cnc2C=O)cc1[N+]([O-])
    =O; O=Cc1ncc(Br)cc1OCc1ccc(C)c(c1)[N+]([
    O-])=O    		 5-bromo-3-[(4-methyl-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
    38845
    U1K
    CHEMBL29024
    DB04798
    ZINC000000008933    		 1 C10 H16 N2 O3 S InChI=1S/C10H16N2O3S/c1-1
    0(2,3)7-5(8(13)12-16-7)4-
    6(11)9(14)15/h6H,4,11H2,1
    -3H3,(H,12,13)(H,14,15)/t
    6-/m0/s1;
    FHWOAQCPEFTDOQ-LURJTMIESA-N    		 CC(C)(C)c1c(c(ns1)[O-])C[C@@H](C(=O)O)[N
    H3+]; CC(C)(C)c1snc([O-])c1C[CH]([NH3+])
    C(O)=O; [O-]c1nsc(c1CC(C(=O)O)[NH3+])C(C
    )(C)C; CC(C)(C)c1snc([O-])c1C[C@H]([NH3+
    ])C(O)=O; CC(C)(C)c1c(c(ns1)[O-])CC(C(=O
    )O)[NH3+]    		 (S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYLISOTHIAZOL-4-YL) PROPRIONIC ACID;
    THIO-ATPA
    38846
    U1L    		 1 C15 H17 N5 O3 InChI=1S/C15H17N5O3/c1-3-
    8-16-15(22)13-18-11-7-5-4
    -6-10(11)12(19-13)17-9(2)
    14(21)20-23/h3-7,9,23H,1,
    8H2,2H3,(H,16,22)(H,20,21
    )(H,17,18,19)/t9-/m0/s1;
    ISWZNEONBBEJIZ-VIFPVBQESA-N    		 C[C@H](Nc1nc(nc2ccccc12)C(=O)NCC=C)C(=O)
    NO; C[CH](Nc1nc(nc2ccccc12)C(=O)NCC=C)C(
    =O)NO; C[C@@H](C(=O)NO)Nc1c2ccccc2nc(n1)
    C(=O)NCC=C; CC(C(=O)NO)Nc1c2ccccc2nc(n1)
    C(=O)NCC=C    		 4-[[(2~{S})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-~{N}-prop-2-enyl-quinazoline-2-carboxamide
    38847
    U1M    		 1 C14 H20 N2 O3 S InChI=1S/C14H20N2O3S/c1-1
    1-4-5-14(12(2)10-11)20(18
    ,19)16-8-6-15(7-9-16)13(3
    )17/h4-5,10H,6-9H2,1-3H3;
    VKTWNRQXKPNSFH-UHFFFAOYSA-N    		 N2(CCN(S(c1ccc(cc1C)C)(=O)=O)CC2)C(C)=O;
    Cc1ccc(c(c1)C)S(=O)(=O)N2CCN(CC2)C(=O)C
    ; CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(C)cc2
    C    		 1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
    38848
    U1N
    CHEMBL218289
    DB08672
    ZINC000014958614    		 2 C19 H21 F N2 O2 InChI=1S/C19H21FN2O2/c1-1
    3(2-3-14-4-6-16(7-5-14)19
    (21)24)22-12-18(23)15-8-1
    0-17(20)11-9-15/h4-11,13,
    22H,2-3,12H2,1H3,(H2,21,2
    4)/t13-/m1/s1;
    OIWWNWQZJJKBTR-CYBMUJFWSA-N    		 C[CH](CCc1ccc(cc1)C(N)=O)NCC(=O)c2ccc(F)
    cc2; C[C@H](CCc1ccc(cc1)C(N)=O)NCC(=O)c2
    ccc(F)cc2; CC(CCc1ccc(cc1)C(=O)N)NCC(=O)
    c2ccc(cc2)F; C[C@H](CCc1ccc(cc1)C(=O)N)N
    CC(=O)c2ccc(cc2)F; O=C(c1ccc(F)cc1)CNC(C
    )CCc2ccc(C(=O)N)cc2    		 4-[(3R)-3-{[2-(4-FLUOROPHENYL)-2-OXOETHYL]AMINO}BUTYL]BENZAMIDE
    38849
    U1O    		 1 C15 H11 N O2 S InChI=1S/C15H11NO2S/c1-9(
    17)16-10-6-7-14-12(8-10)1
    5(18)11-4-2-3-5-13(11)19-
    14/h2-8H,1H3,(H,16,17);
    GLOTXRJEKGIJGO-UHFFFAOYSA-N    		 CC(=O)Nc1ccc2c(c1)C(=O)c3ccccc3S2; CC(=O
    )Nc1ccc2Sc3ccccc3C(=O)c2c1    		 N-(9-oxidanylidenethioxanthen-2-yl)ethanamide
    38850
    U1P    		 4 C10 H14 N3 O9 P InChI=1S/C10H14N3O9P/c11-
    2-4-1-6(14)12-10(17)13(4)
    9-8(16)7(15)5(22-9)3-21-2
    3(18,19)20/h1-2,5,7-9,11,
    15-16H,3H2,(H,12,14,17)(H
    2,18,19,20)/b11-2+/t5-,7-
    ,8-,9-/m1/s1;
    GSNYQYNODBCZBM-XDMCGQROSA-N    		 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2
    C(=O)NC(=O)C=C2C=N; O=C1NC(=O)N(C(C=[N@H
    ])=C1)C2OC(C(O)C2O)COP(=O)(O)O; [H]N=CC1
    =CC(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)
    O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](
    O)(O)=O)N2C(=O)NC(=O)C=C2C=N; [H]/N=C/C1
    =CC(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H]
    (O2)COP(=O)(O)O)O)O    		 6-[(E)-iminomethyl]uridine 5'-phosphate
    38851
    U1Q
    ZINC000019735097    		 5 C5 H5 F N2 InChI=1S/C5H5FN2/c6-4-1-2
    -5(7)8-3-4/h1-3H,(H2,7,8);
    YJTXQLYMECWULH-UHFFFAOYSA-N    		 Nc1ccc(F)cn1; c1cc(ncc1F)N 5-fluoranylpyridin-2-amine
    38852
    U1R    		 2 C17 H12 Br N O2 InChI=1S/C17H12BrNO2/c18-
    15-8-17(16(10-20)19-9-15)
    21-11-12-5-6-13-3-1-2-4-1
    4(13)7-12/h1-10H,11H2;
    ISBGRJXSCWCLKR-UHFFFAOYSA-N    		 O=Cc1ncc(Br)cc1OCc1cc2ccccc2cc1; c1ccc2c
    c(ccc2c1)COc3cc(cnc3C=O)Br; Brc1cnc(C=O)
    c(OCc2ccc3ccccc3c2)c1    		 5-bromo-3-[(naphthalen-2-yl)methoxy]pyridine-2-carbaldehyde
    38853
    U1S
    ZINC000058655678    		 1 C17 H25 N3 O7 InChI=1S/C17H25N3O7/c1-2-
    26-16(24)10-3-6-19(7-4-10
    )9-11-13(22)14(23)15(27-1
    1)20-8-5-12(21)18-17(20)2
    5/h5,8,10-11,13-15,22-23H
    ,2-4,6-7,9H2,1H3,(H,18,21
    ,25)/t11-,13-,14+,15+/m0/
    s1;
    JCIDLMJUELAXRU-SPWCGHHHSA-N    		 CCOC(=O)C1CCN(CC1)C[C@H]2[C@@H]([C@H]([C
    @@H](O2)N3C=CC(=O)NC3=O)O)O; O=C(OCC)C1C
    CN(CC1)CC3OC(N2C(=O)NC(=O)C=C2)C(O)C3O;
    CCOC(=O)[CH]1CCN(CC1)C[CH]2O[CH]([CH](O)
    [CH]2O)N3C=CC(=O)NC3=O; CCOC(=O)[C@H]1CC
    N(CC1)C[C@@H]2O[C@H]([C@H](O)[C@H]2O)N3C
    =CC(=O)NC3=O; CCOC(=O)C1CCN(CC1)CC2C(C(C
    (O2)N3C=CC(=O)NC3=O)O)O    		 1-{5-deoxy-5-[4-(ethoxycarbonyl)piperidin-1-yl]-alpha-L-arabinofuranosyl}pyrimidine-2,4(1H,3H)-dione
    38854
    U1T
    ZINC000146051896    		 2 C21 H22 N2 O InChI=1S/C21H22N2O/c1-15-
    5-4-6-18-19(15)13-20(22-2
    1(18)24)17-9-7-16(8-10-17
    )14-23-11-2-3-12-23/h4-10
    ,13H,2-3,11-12,14H2,1H3,(
    H,22,24);
    INONXBKKVSBONG-UHFFFAOYSA-N    		 Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCCC4)cc3
    ; O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCCC3
    )C; Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCC
    C4    		 5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one
    38855
    U1U
    CHEMBL5288342    		 1 C21 H19 Cl N4 O InChI=1S/C21H19ClN4O/c1-1
    3-4-6-16(10-14(13)2)26-9-
    8-17-20(23-12-24-21(17)26
    )25-15-5-7-19(27-3)18(22)
    11-15/h4-12H,1-3H3,(H,23,
    24,25);
    DZIHITUUUPJMOQ-UHFFFAOYSA-N    		 Cc1ccc(cc1C)n2ccc3c2ncnc3Nc4ccc(c(c4)Cl)
    OC; COc1ccc(Nc2ncnc3n(ccc23)c4ccc(C)c(C)
    c4)cc1Cl    		 ~{N}-(3-chloranyl-4-methoxy-phenyl)-7-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
    38856
    U1V
    CHEMBL5009407
    ZINC000050580874    		 2 C8 H10 F N O2 S InChI=1S/C8H10FNO2S/c1-6-
    4-8(9)3-2-7(6)5-13(10,11)
    12/h2-4H,5H2,1H3,(H2,10,1
    1,12);
    NSTXYAFVZNXQTB-UHFFFAOYSA-N    		 Cc1cc(ccc1CS(=O)(=O)N)F; c1cc(CS(N)(=O)=
    O)c(C)cc1F; Cc1cc(F)ccc1C[S](N)(=O)=O    		 1-(4-fluoro-2-methylphenyl)methanesulfonamide
    38857
    U1W    		 4 C12 H15 N3 InChI=1S/C12H15N3/c1-2-14
    -10-7-3-5-9-6-4-8-15(11(9
    )10)12(14)13/h3,5,7,13H,2
    ,4,6,8H2,1H3/b13-12+;
    PBCCOMRKDASFBZ-OUKQBFOZSA-N    		 [H]/N=C\1/N2CCCc3c2c(ccc3)N1CC; CCN1C(=N
    )N2CCCc3cccc1c23; CCN1c2cccc3c2N(C1=N)CC
    C3    		 3-ethyl-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-imine
    38858
    U1X
    CHEMBL1709120
    ZINC000000292940    		 2 C11 H14 N2 O InChI=1S/C11H14N2O/c14-11
    (13-8-4-5-9-13)12-10-6-2-
    1-3-7-10/h1-3,6-7H,4-5,8-
    9H2,(H,12,14);
    NTBKXPQLQPBJJL-UHFFFAOYSA-N    		 O=C(Nc1ccccc1)N2CCCC2; O=C(Nc1ccccc1)N1C
    CCC1; c1ccc(cc1)NC(=O)N2CCCC2    		 N-phenylpyrrolidine-1-carboxamide
    38859
    U1Y    		 8 C7 H14 O5 S InChI=1S/C7H14O5S/c1-11-7
    -6(10)5(9)4(8)3(2-13)12-7
    /h3-10,13H,2H2,1H3/t3-,4-
    ,5+,6-,7-/m1/s1;
    XDEBRRDIMCXBPG-XUUWZHRGSA-N    		 SCC1OC(C(C(C1O)O)O)OC; COC1C(C(C(C(O1)CS
    )O)O)O; CO[CH]1O[CH](CS)[CH](O)[CH](O)[C
    H]1O; CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](
    O1)CS)O)O)O; CO[C@@H]1O[C@H](CS)[C@@H](O
    )[C@H](O)[C@H]1O    		 methyl 6-thio-beta-D-glucopyranoside
    38860
    U1Z
    CHEMBL4296718
    ZINC000226098129    		 1 C20 H19 N7 InChI=1S/C20H19N7/c1-25-1
    2-16(10-23-25)7-8-27-14-2
    2-19(18-11-24-26(2)13-18)
    20(27)17-5-3-15(9-21)4-6-
    17/h3-6,10-14H,7-8H2,1-2H
    3;
    RRZVGDGTWNQAPW-UHFFFAOYSA-N    		 Cn1cc(CCn2cnc(c3cnn(C)c3)c2c4ccc(cc4)C#N
    )cn1; Cn1cc(cn1)CCn2cnc(c2c3ccc(cc3)C#N)
    c4cnn(c4)C    		 4-[5-(1-methylpyrazol-4-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]benzenecarbonitrile;
    BAZ2-ICR
    38861
    U20
    ZINC000087520386    		 6 C31 H53 N3 O19 P2 InChI=1S/C31H53N3O19P2/c1
    -3-4-5-6-7-8-9-10-11-12-1
    9(37)15-23(39)51-28-24(32
    -18(2)36)30(50-20(16-35)2
    6(28)41)52-55(46,47)53-54
    (44,45)48-17-21-25(40)27(
    42)29(49-21)34-14-13-22(3
    8)33-31(34)43/h13-14,19-2
    1,24-30,35,37,40-42H,3-12
    ,15-17H2,1-2H3,(H,32,36)(
    H,44,45)(H,46,47)(H,33,38
    ,43)/t19-,20-,21-,24-,25-
    ,26-,27-,28-,29-,30-/m1/s
    1;
    TZSJGZGYQDNRRX-MPLCHSTDSA-N    		 CCCCCCCCCCC[CH](O)CC(=O)O[CH]1[CH](O)[CH
    ](CO)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2
    O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH]
    1NC(C)=O; CCCCCCCCCCCC(CC(=O)OC1C(C(OC(C
    1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C
    =CC(=O)NC3=O)O)O)NC(=O)C)O; CCCCCCCCCCC[
    C@H](CC(=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)C)O; O=P(OC1OC(C(O)C(OC(=O)
    CC(O)CCCCCCCCCCC)C1NC(=O)C)CO)(O)OP(=O)(
    O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O; CCCCCC
    CCCCC[C@@H](O)CC(=O)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)NC
    3=O)[C@@H]1NC(C)=O    		 uridine-5'-diphosphate-3-O-(R-3-hydroxymyristoyl)-N-acetyl-D-glucosamine;
    (2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydrox ytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H- pyran-4-yl (3R)-3-hydroxytetradecanoate
    38862
    U21
    ZINC000098209480    		 7 C27 H45 N3 O19 P2 InChI=1S/C27H45N3O19P2/c1
    -3-4-5-6-7-8-15(33)11-19(
    35)47-24-20(28-14(2)32)26
    (46-16(12-31)22(24)37)48-
    51(42,43)49-50(40,41)44-1
    3-17-21(36)23(38)25(45-17
    )30-10-9-18(34)29-27(30)3
    9/h9-10,15-17,20-26,31,33
    ,36-38H,3-8,11-13H2,1-2H3
    ,(H,28,32)(H,40,41)(H,42,
    43)(H,29,34,39)/t15-,16-,
    17-,20-,21-,22-,23-,24-,2
    5-,26-/m1/s1;
    MQPZMQHQQMJGDE-MCDYFTFASA-N    		 CCCCCCC[C@@H](O)CC(=O)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]1NC(C)=O; CCCCCCCC(CC(=O)OC1
    C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(
    C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O; CCCC
    CCC[C@H](CC(=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)C)O; O=P(OC1OC(C(O)C(OC
    (=O)CC(O)CCCCCCC)C1NC(=O)C)CO)(O)OP(=O)(
    O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O; CCCCCC
    C[CH](O)CC(=O)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(C)=O    		 uridine-5'-diphosphate-3-O-(R-3-hydroxydecanoyl)-N-acetyl-D-glucosamine;
    (2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydrox ytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H- pyran-4-yl (3R)-3-hydroxydecanoate
    38863
    U22
    ZINC000098209481    		 3 C29 H50 N4 O18 P2 InChI=1S/C29H50N4O18P2/c1
    -3-4-5-6-7-8-9-10-17(36)1
    3-21(38)31-22-23(30-16(2)
    35)28(49-18(14-34)24(22)3
    9)50-53(45,46)51-52(43,44
    )47-15-19-25(40)26(41)27(
    48-19)33-12-11-20(37)32-2
    9(33)42/h11-12,17-19,22-2
    8,34,36,39-41H,3-10,13-15
    H2,1-2H3,(H,30,35)(H,31,3
    8)(H,43,44)(H,45,46)(H,32
    ,37,42)/t17-,18-,19-,22-,
    23-,24-,25-,26-,27-,28-/m
    1/s1;
    AGYVEKOUTSGPCD-SSVOXRMNSA-N    		 CCCCCCCCCC(CC(=O)NC1C(C(OC(C1O)CO)OP(=O)
    (O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O
    )O)O)NC(=O)C)O; CCCCCCCCC[CH](O)CC(=O)N[
    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(C)=O; CCCCCCCCC[C@@H](
    O)CC(=O)N[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]1NC(
    C)=O; CCCCCCCCC[C@H](CC(=O)N[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](O
    2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O; O=C1C=C
    N(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC
    3OC(C(O)C(NC(=O)CC(O)CCCCCCCCC)C3NC(=O)C
    )CO)O)O    		 uridine-5'-diphosphate-3-N-(R-3-hydroxylauroyl)-N-acetyl-D-glucosamine;
    (2R,3R,4R,5S,6R)-3-(acetylamino)-5-hydroxy-4-{[(3R)-3-hydroxydodecanoyl]amino}-6-(hydroxymethyl)tetrahydro-2H-pyran-2-y l [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
    38864
    U23    		 0 C9 H12 N2 O11 P2 InChI=1S/C9H12N2O11P2/c12
    -5-1-2-11(9(13)10-5)8-7-6
    (21-24(17,18)22-7)4(20-8)
    3-19-23(14,15)16/h1-2,4,6
    -8H,3H2,(H,17,18)(H,10,12
    ,13)(H2,14,15,16)/t4-,6-,
    7-,8-/m1/s1;
    PXHRDNPZBBFFEO-XVFCMESISA-N    		 C1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@H
    ](O2)COP(=O)(O)O)OP(=O)(O3)O; O[P](O)(=O
    )OC[C@H]1O[C@H]([C@@H]2O[P](O)(=O)O[C@H]
    12)N3C=CC(=O)NC3=O; O[P](O)(=O)OC[CH]1O[
    CH]([CH]2O[P](O)(=O)O[CH]12)N3C=CC(=O)NC
    3=O; N1(C(=O)NC(=O)C=C1)C3C2C(OP(O2)(=O)
    O)C(O3)COP(=O)(O)O; C1=CN(C(=O)NC1=O)C2C
    3C(C(O2)COP(=O)(O)O)OP(=O)(O3)O    		 URIDINE-5'-MONOPHOSPHATE-2',3'-CYCLIC PHOSPHATE
    38865
    U25    		 0 C9 H13 N2 O9 P InChI=1/C9H13N2O9P/c12-5-
    1-2-11(9(15)10-5)8-7(14)6
    (13)4(20-8)3-19-21(16,17)
    18/h1-2,4,6-8,13-14H,3H2,
    (H,10,12,15)(H2,16,17,18)
    /t4-,6-,7-,8-/m1/s1/f/h10
    ,16-17H;
    DJJCXFVJDGTHFX-UUVCVCPKDX    		 O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)
    O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O
    )N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)[C@H]
    2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O;
    C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O
    )O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[
    P](O)(O)=O)N2C=CC(=O)NC2=O    		 URIDINE-5'-MONOPHOSPHATE
    38866
    U26    		 1 C19 H14 F N3 O2 InChI=1S/C19H14FN3O2/c20-
    15-7-5-13(6-8-15)11-22-12
    -18(24)23(19(22)25)17-10-
    21-9-14-3-1-2-4-16(14)17/
    h1-10H,11-12H2;
    ZKUHTBIQDMFRSK-UHFFFAOYSA-N    		 Fc1ccc(CN2CC(=O)N(C2=O)c3cncc4ccccc34)cc
    1; Fc1ccc(CN2CC(=O)N(C2=O)c2cncc3ccccc32
    )cc1; c1ccc2c(c1)cncc2N3C(=O)CN(C3=O)Cc4
    ccc(cc4)F    		 (3P)-1-[(4-fluorophenyl)methyl]-3-(isoquinolin-4-yl)imidazolidine-2,4-dione
    38867
    U27
    CHEMBL3769701
    ZINC000653714964    		 2 C24 H23 N7 O3 S2 InChI=1S/C24H23N7O3S2/c32
    -19(13-16-7-3-1-4-8-16)25
    -21-27-29-23(35-21)31-12-
    11-18(15-31)34-24-30-28-2
    2(36-24)26-20(33)14-17-9-
    5-2-6-10-17/h1-10,18H,11-
    15H2,(H,25,27,32)(H,26,28
    ,33)/t18-/m1/s1;
    JGTIIKRXHSZCBG-GOSISDBHSA-N    		 c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CCC(C3)Oc4nn
    c(s4)NC(=O)Cc5ccccc5; O=C(Cc1ccccc1)Nc2s
    c(O[C@@H]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn
    4)nn2; C5C(Oc1sc(nn1)NC(Cc2ccccc2)=O)CN(
    c4nnc(NC(Cc3ccccc3)=O)s4)C5; O=C(Cc1cccc
    c1)Nc2sc(O[CH]3CCN(C3)c4sc(NC(=O)Cc5cccc
    c5)nn4)nn2; c1ccc(cc1)CC(=O)Nc2nnc(s2)N3
    CC[C@H](C3)Oc4nnc(s4)NC(=O)Cc5ccccc5    		 2-phenyl-N-{5-[(3R)-3-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
    38868
    U28    		 1 C19 H24 Cl N O4 InChI=1S/C19H24ClNO4/c1-3
    -19(17(23)12-16(22)18(24)
    25-2)7-9-21(10-8-19)13-14
    -5-4-6-15(20)11-14/h4-6,1
    1-12,22H,3,7-10,13H2,1-2H
    3/b16-12-;
    XJCFJTQYBHKWBO-VBKFSLOCSA-N    		 CCC1(CCN(CC1)Cc2cccc(Cl)c2)C(=O)/C=C(O)/
    C(=O)OC; CCC1(CCN(CC1)Cc2cccc(Cl)c2)C(=O
    )C=C(O)C(=O)OC; CCC1(CCN(CC1)Cc2cccc(c2)
    Cl)C(=O)/C=C(/C(=O)OC)\O; CCC1(CCN(CC1)C
    c2cccc(c2)Cl)C(=O)C=C(C(=O)OC)O    		 methyl (Z)-4-(1-(3-chlorobenzyl)-4-ethylpiperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
    38869
    U29    		 1 C9 H15 N O3 InChI=1S/C9H15NO3/c1-6-4-
    5-8(9(12)13-3)10(6)7(2)11
    /h6,8H,4-5H2,1-3H3/t6-,8-
    /m0/s1;
    OZKGZCZMUGXZPD-XPUUQOCRSA-N    		 C[C@H]1CC[C@H](N1C(=O)C)C(=O)OC; COC(=O)
    [CH]1CC[CH](C)N1C(C)=O; CC1CCC(N1C(=O)C)
    C(=O)OC; COC(=O)[C@@H]1CC[C@H](C)N1C(C)=
    O; CC1CCC(C(=O)OC)N1C(=O)C    		 methyl (5S)-1-acetyl-5-methyl-L-prolinate
    38870
    U2A    		 5 C7 H14 O5 S InChI=1S/C7H14O5S/c1-11-7
    -6(13)5(10)4(9)3(2-8)12-7
    /h3-10,13H,2H2,1H3/t3-,4-
    ,5+,6-,7-/m1/s1;
    VHSKYAXEXJLKPC-XUUWZHRGSA-N    		 CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)
    O)O)S; CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH
    ]1S; SC1C(O)C(O)C(OC1OC)CO; COC1C(C(C(C(
    O1)CO)O)O)S; CO[C@@H]1O[C@H](CO)[C@@H](O
    )[C@H](O)[C@H]1S    		 methyl 2-thio-beta-D-glucopyranoside
    38871
    U2B    		 1 C20 H15 N3 O2 InChI=1S/C20H15N3O2/c24-1
    8-20(10-9-13-5-2-4-8-16(1
    3)20)22-19(25)23(18)17-12
    -21-11-14-6-1-3-7-15(14)1
    7/h1-8,11-12H,9-10H2,(H,2
    2,25)/t20-/m1/s1;
    BYRXZERFENWTMH-HXUWFJFHSA-N    		 O=C1N[C@@]2(CCc3ccccc23)C(=O)N1c4cncc5cc
    ccc45; O=C1N(C(=O)NC21CCc1ccccc12)c1cncc
    2ccccc21; c1ccc2c(c1)cncc2N3C(=O)[C@]4(C
    Cc5c4cccc5)NC3=O; O=C1N[C]2(CCc3ccccc23)
    C(=O)N1c4cncc5ccccc45; c1ccc2c(c1)cncc2N
    3C(=O)C4(CCc5c4cccc5)NC3=O    		 (1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione
    38872
    U2C    		 1 C17 H17 Cl N4 O3 InChI=1S/C17H17ClN4O3/c1-
    10(16(23)22-24)7-15-13-8-
    11(18)4-5-14(13)20-17(21-
    15)19-9-12-3-2-6-25-12/h2
    -6,8,10,24H,7,9H2,1H3,(H,
    22,23)(H,19,20,21)/t10-/m
    1/s1;
    KUFSBQCOICNILM-SNVBAGLBSA-N    		 C[C@H](Cc1c2cc(ccc2nc(n1)NCc3ccco3)Cl)C(
    =O)NO; C[CH](Cc1nc(NCc2occc2)nc3ccc(Cl)c
    c13)C(=O)NO; CC(Cc1c2cc(ccc2nc(n1)NCc3cc
    co3)Cl)C(=O)NO; C[C@H](Cc1nc(NCc2occc2)n
    c3ccc(Cl)cc13)C(=O)NO    		 (2~{R})-3-[6-chloranyl-2-(furan-2-ylmethylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide
    38873
    U2D    		 4 C16 H30 O7 InChI=1S/C16H30O7/c1-2-3-
    4-5-6-7-8-9-12(17)22-10-1
    1-13(18)14(19)15(20)16(21
    )23-11/h11,13-16,18-21H,2
    -10H2,1H3/t11-,13-,14+,15
    -,16+/m1/s1;
    WVGXAJWVJXKEID-JZYAIQKZSA-N    		 CCCCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[
    C@@H](O)[C@@H]1O; CCCCCCCCCC(=O)OC[CH]1O
    [CH](O)[CH](O)[CH](O)[CH]1O; C1(C(C(O)C(
    C(O1)COC(CCCCCCCCC)=O)O)O)O; CCCCCCCCCC(
    =O)OCC1C(C(C(C(O1)O)O)O)O; CCCCCCCCCC(=O
    )OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)
    O)O)O    		 6-O-decanoyl-alpha-D-glucopyranose
    38874
    U2E
    CHEMBL4217805    		 2 C25 H31 N3 O6 InChI=1S/C25H31N3O6/c1-4-
    33-23-8-5-18(17(2)29)16-2
    1(23)27-24(30)19-6-7-22(2
    0(15-19)25(31)32-3)34-14-
    13-28-11-9-26-10-12-28/h5
    -8,15-16,26H,4,9-14H2,1-3
    H3,(H,27,30);
    LQHWWGHAUAZICR-UHFFFAOYSA-N    		 CCOc1ccc(cc1NC(=O)c2ccc(OCCN3CCNCC3)c(c2
    )C(=O)OC)C(C)=O; CCOc1ccc(cc1NC(=O)c2ccc
    (c(c2)C(=O)OC)OCCN3CCNCC3)C(=O)C    		 methyl 5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate
    38875
    U2F
    CHEMBL593830
    DB03488
    ZINC000016051573    		 56 C15 H23 F N2 O16 P2 InChI=1S/C15H23FN2O16P2/c
    16-8-11(23)9(21)5(3-19)32
    -14(8)33-36(28,29)34-35(2
    6,27)30-4-6-10(22)12(24)1
    3(31-6)18-2-1-7(20)17-15(
    18)25/h1-2,5-6,8-14,19,21
    -24H,3-4H2,(H,26,27)(H,28
    ,29)(H,17,20,25)/t5-,6-,8
    -,9-,10-,11-,12-,13-,14-/
    m1/s1;
    NGTCPFGWXMBZEP-NQQHDEILSA-N    		 O=P(OC1OC(C(O)C(O)C1F)CO)(O)OP(=O)(O)OCC
    3OC(N2C=CC(=O)NC2=O)C(O)C3O; C1=CN(C(=O)
    NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C
    (C(C(C(O3)CO)O)O)F)O)O; OC[C@H]1O[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](F)
    [C@@H](O)[C@@H]1O; C1=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)CO)O)O)F)O)O; OC[CH]1O[CH](O[P](
    O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH
    ]2O)N3C=CC(=O)NC3=O)[CH](F)[CH](O)[CH]1O    		 URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE
    38876
    U2G
    DB04514
    ZINC000058661254    		 7 C19 H24 N7 O13 P InChI=1S/C19H24N7O13P/c20
    -18-23-14-9(15(32)24-18)2
    1-5-26(14)16-12(31)10(29)
    7(38-16)4-36-40(34,35)39-
    13-11(30)6(3-27)37-17(13)
    25-2-1-8(28)22-19(25)33/h
    1-2,5-7,10-13,16-17,27,29
    -31H,3-4H2,(H,34,35)(H,22
    ,28,33)(H3,20,23,24,32)/t
    6-,7-,10-,11-,12-,13-,16-
    ,17-/m1/s1;
    DFYLLEBFVZTKHD-VMIOUTBZSA-N    		 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    [P@](=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N
    5C=CC(=O)NC5=O)CO)O)O)O)N=C(NC2=O)N; NC1
    =Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](
    O)(=O)O[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4N
    5C=CC(=O)NC5=O)[C@@H](O)[C@H]3O; c1nc2c(
    n1C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4N5C=CC(
    =O)NC5=O)CO)O)O)O)N=C(NC2=O)N; NC1=Nc2n(
    cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[CH]
    4[CH](O)[CH](CO)O[CH]4N5C=CC(=O)NC5=O)[C
    H](O)[CH]3O; O=C1C=CN(C(=O)N1)C5OC(CO)C(
    O)C5OP(=O)(O)OCC4OC(n3cnc2c3N=C(N)NC2=O)
    C(O)C4O    		 URIDYLYL-2'-5'-PHOSPHO-GUANOSINE;
    PHOSPHORIC ACID-2'-[2'-DEOXY-URIDINE]ESTER-5'-GUANOSINE ESTER
    38877
    U2H    		 2 C20 H24 N2 O InChI=1S/C20H24N2O/c1-3-1
    1-22(2)14-17-13-21-20-10-
    9-18(12-19(17)20)23-15-16
    -7-5-4-6-8-16/h4-10,12-13
    ,21H,3,11,14-15H2,1-2H3;
    IWUWPBUWKVJQPU-UHFFFAOYSA-N    		 CCCN(C)Cc1c[nH]c2c1cc(cc2)OCc3ccccc3; CC
    CN(C)Cc1c[nH]c2ccc(OCc3ccccc3)cc12    		 ~{N}-methyl-~{N}-[(5-phenylmethoxy-1~{H}-indol-3-yl)methyl]propan-1-amine
    38878
    U2I    		 1 C20 H19 N3 O2 InChI=1S/C20H19N3O2/c1-14
    -12-23(13-16-7-3-5-9-19(1
    6)25-14)20(24)22-18-11-21
    -10-15-6-2-4-8-17(15)18/h
    2-11,14H,12-13H2,1H3,(H,2
    2,24)/t14-/m0/s1;
    GDUZGWMNCDBRFJ-AWEZNQCLSA-N    		 C[CH]1CN(Cc2ccccc2O1)C(=O)Nc3cncc4ccccc3
    4; C[C@H]1CN(Cc2ccccc2O1)C(=O)Nc3cncc4c3
    cccc4; O=C(Nc1cncc2ccccc21)N1Cc2ccccc2OC
    (C)C1; C[C@H]1CN(Cc2ccccc2O1)C(=O)Nc3cnc
    c4ccccc34; CC1CN(Cc2ccccc2O1)C(=O)Nc3cnc
    c4c3cccc4    		 (2S)-N-(isoquinolin-4-yl)-2-methyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide
    38879
    U2J
    CHEMBL4645901    		 4 C23 H24 N10 O5 S InChI=1S/C23H24N10O5S/c1-
    24-19(35)15-10-39-21(26-1
    5)16-7-13(25-20(36)14-8-1
    7(34)32(2)23(38)27-14)9-3
    3(16)22(37)12-5-3-11(4-6-
    12)18-28-30-31-29-18/h3-6
    ,10,13-14,16H,7-9H2,1-2H3
    ,(H,24,35)(H,25,36)(H,27,
    38)(H,28,29,30,31)/t13-,1
    4-,16-/m0/s1;
    SYFLGRBSBZONAM-DZKIICNBSA-N    		 CNC(=O)c1csc(n1)[CH]2C[CH](CN2C(=O)c3ccc
    (cc3)c4[nH]nnn4)NC(=O)[CH]5CC(=O)N(C)C(=
    O)N5; c1cc(ccc1c2nnnn2)C(=O)N4CC(CC4c3nc
    (cs3)C(NC)=O)NC(C5CC(=O)N(C(N5)=O)C)=O;
    CNC(=O)c1csc(n1)[C@@H]2C[C@@H](CN2C(=O)c
    3ccc(cc3)c4[nH]nnn4)NC(=O)[C@@H]5CC(=O)N
    (C(=O)N5)C; CNC(=O)c1csc(n1)[C@@H]2C[C@@
    H](CN2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)[C
    @@H]5CC(=O)N(C)C(=O)N5; CNC(=O)c1csc(n1)
    C2CC(CN2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)
    C5CC(=O)N(C(=O)N5)C    		 (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide
    38880
    U2K
    CHEMBL3809834
    ZINC000653836241    		 2 C16 H15 N3 O2 InChI=1S/C16H15N3O2/c1-10
    -15(16-19(17-10)7-8-21-16
    )13-9-18(11(2)20)14-6-4-3
    -5-12(13)14/h3-6,9H,7-8H2
    ,1-2H3;
    RVHAVBXZRUCGCC-UHFFFAOYSA-N    		 Cc1c(c2n(n1)CCO2)c3cn(c4c3cccc4)C(=O)C;
    CC(=O)n1cc(c2ccccc12)c3c(C)nn4CCOc34    		 1-[3-(6-Methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)indol-1-yl]ethanone
    38881
    U2L
    ZINC000058650837    		 0 C13 H21 N2 O10 P InChI=1S/C13H21N2O10P/c1-
    7-5-15(13(18)14-11(7)17)1
    2-9(16)10(23-4-3-22-2)8(2
    5-12)6-24-26(19,20)21/h5,
    8-10,12,16H,3-4,6H2,1-2H3
    ,(H,14,17,18)(H2,19,20,21
    )/t8-,9-,10-,12-/m1/s1;
    KIDCHLZJMPQNHC-DNRKLUKYSA-N    		 CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O
    )OCCOC)O; COCCO[C@H]1[C@@H](O)[C@@H](O[C
    @@H]1CO[P](O)(O)=O)N2C=C(C)C(=O)NC2=O; C
    OCCO[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O
    )N2C=C(C)C(=O)NC2=O; CC1=CN(C(=O)NC1=O)[
    C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)
    OCCOC)O; O=C1NC(=O)N(C=C1C)C2OC(C(OCCOC)
    C2O)COP(=O)(O)O    		 5-METHYL-3'-O-METHOXYETHYL URIDINE-5'-MONOPHOSPHATE
    38882
    U2M    		 0 C7 H15 N O2 S InChI=1S/C7H15NO2S/c8-6(7
    (9)10)4-2-1-3-5-11/h6,11H
    ,1-5,8H2,(H,9,10)/t6-/m0/
    s1;
    QICNSJMVLZSQPX-LURJTMIESA-N    		 NC(C(O)=O)CCCCCS; C(CCC(C(=O)O)N)CCS; N[
    CH](CCCCCS)C(O)=O; C(CC[C@@H](C(=O)O)N)C
    CS; N[C@@H](CCCCCS)C(O)=O    		 (2S)-2-amino-7-sulfanylheptanoic acid
    38883
    U2N    		 0 C9 H14 N3 O8 P InChI=1S/C9H14N3O8P/c10-6
    -7(14)4(3-19-21(16,17)18)
    20-8(6)12-2-1-5(13)11-9(1
    2)15/h1-2,4,6-8,14H,3,10H
    2,(H,11,13,15)(H2,16,17,1
    8)/t4-,6-,7-,8-/m1/s1;
    OWNKJJAVEHMKCW-XVFCMESISA-N    		 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)
    O)N; N[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)OCC2O
    C(N1C(=O)NC(=O)C=C1)C(N)C2O; C1=CN(C(=O)
    NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=
    O)(O)O)O)N; N[CH]1[CH](O)[CH](CO[P](O)(O
    )=O)O[CH]1N2C=CC(=O)NC2=O    		 2'-AMINO-2'-DEOXYURIDINE 5'-(DIHYDROGEN PHOSPHATE)
    38884
    U2O    		 1 C15 H17 Cl N4 O2 InChI=1S/C15H17ClN4O2/c1-
    3-6-17-15-18-12-5-4-10(16
    )8-11(12)13(19-15)7-9(2)1
    4(21)20-22/h3-5,8-9,22H,1
    ,6-7H2,2H3,(H,20,21)(H,17
    ,18,19)/t9-/m1/s1;
    VGJWDXMUBQZRCH-SECBINFHSA-N    		 CC(Cc1c2cc(ccc2nc(n1)NCC=C)Cl)C(=O)NO; C
    [C@H](Cc1c2cc(ccc2nc(n1)NCC=C)Cl)C(=O)NO
    ; C[C@H](Cc1nc(NCC=C)nc2ccc(Cl)cc12)C(=O
    )NO; C[CH](Cc1nc(NCC=C)nc2ccc(Cl)cc12)C(
    =O)NO    		 (2~{R})-3-[6-chloranyl-2-(prop-2-enylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide
    38885
    U2P
    CHEMBL447360
    ZINC000004095997    		 11 C9 H13 N2 O9 P InChI=1S/C9H13N2O9P/c12-3
    -4-6(14)7(20-21(16,17)18)
    8(19-4)11-2-1-5(13)10-9(1
    1)15/h1-2,4,6-8,12,14H,3H
    2,(H,10,13,15)(H2,16,17,1
    8)/t4-,6-,7-,8-/m1/s1;
    HQIDPEYTETUCNF-XVFCMESISA-N    		 O=C1NC(=O)N(C=C1)C2OC(C(O)C2OP(=O)(O)O)C
    O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)OP(=
    O)(O)O; OC[CH]1O[CH]([CH](O[P](O)(O)=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)OP(=O)
    (O)O; OC[C@H]1O[C@H]([C@H](O[P](O)(O)=O)
    [C@@H]1O)N2C=CC(=O)NC2=O    		 PHOSPHORIC ACID MONO-[2-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-4-HYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-YL] ESTER;
    URIDINE-2'-PHOSPHATE;
    2'-URIDINEMONOPHOSPHATE
    38886
    U2Q
    CHEMBL1742002
    ZINC000000169889    		 1 C7 H6 N2 O4 S InChI=1S/C7H6N2O4S/c10-6(
    11)4-14-7-5(9(12)13)2-1-3
    -8-7/h1-3H,4H2,(H,10,11);
    WBPUHBNGHSAAGT-UHFFFAOYSA-N    		 c1cc(c(nc1)SCC(=O)O)[N+](=O)[O-]; OC(=O)
    CSc1ncccc1[N+]([O-])=O    		 2-[(3-Nitro-2-pyridyl)thio]acetic acid;
    2-[3-[bis(oxidanyl)amino]pyridin-2-yl]sulfanylethanoic acid;
    2-(3-nitropyridin-2-yl)sulfanylacetic acid
    38887
    U2R
    CHEMBL3249298
    ZINC000000404253    		 2 C8 H7 F O3 InChI=1S/C8H7FO3/c9-6-1-3
    -7(4-2-6)12-5-8(10)11/h1-
    4H,5H2,(H,10,11);
    ZBIULCVFFJJYTN-UHFFFAOYSA-N    		 OC(=O)COc1ccc(F)cc1; c1cc(ccc1OCC(=O)O)F
    ; O=C(O)COc1ccc(F)cc1    		 (4-fluorophenoxy)acetic acid
    38888
    U2S
    ZINC000058638925    		 1 C13 H19 N3 O6 InChI=1S/C13H19N3O6/c17-9
    -1-2-16(13(20)14-9)12-11(
    19)10(18)8(22-12)7-15-3-5
    -21-6-4-15/h1-2,8,10-12,1
    8-19H,3-7H2,(H,14,17,20)/
    t8-,10-,11+,12+/m0/s1;
    LZYQLCIKQTYBER-OHBODLIOSA-N    		 C1COCCN1CC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O;
    O[CH]1[CH](O)[CH](O[CH]1CN2CCOCC2)N3C=C
    C(=O)NC3=O; C1COCCN1C[C@H]2[C@@H]([C@H](
    [C@@H](O2)N3C=CC(=O)NC3=O)O)O; O[C@@H]1[
    C@@H](O)[C@@H](O[C@H]1CN2CCOCC2)N3C=CC(=
    O)NC3=O; O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)C
    N3CCOCC3    		 1-(5-deoxy-5-morpholin-4-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
    38889
    U2T
    CHEMBL1306063
    ZINC000000115314    		 1 C13 H16 N4 O2 InChI=1S/C13H16N4O2/c1-13
    (2,3)9-6-4-8(5-7-9)10-15-
    12(19-17-10)11(18)16-14/h
    4-7H,14H2,1-3H3,(H,16,18);
    VCNKWJYUMPASMU-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)c2nc(on2)C(=O)NN; CC(C
    )(C)c1ccc(cc1)c2noc(n2)C(=O)NN    		 3-(4-~{tert}-butylphenyl)-1,2,4-oxadiazole-5-carbohydrazide
    38890
    U2U
    CHEMBL4460098    		 2 C23 H21 N3 O4 S InChI=1S/C23H21N3O4S/c1-1
    5-7-10-19(26-31(27,28)22-
    6-4-3-5-20(22)29-2)21(13-
    15)30-17-8-9-18-16(14-17)
    11-12-25-23(18)24/h3-14,2
    6H,1-2H3,(H2,24,25);
    BWEJNHRMGZUMNU-UHFFFAOYSA-N    		 COc1ccccc1[S](=O)(=O)Nc2ccc(C)cc2Oc3ccc4
    c(N)nccc4c3; COc1ccccc1S(=O)(=O)Nc1ccc(C
    )cc1Oc1cc2ccnc(N)c2cc1; Cc1ccc(c(c1)Oc2c
    cc3c(c2)ccnc3N)NS(=O)(=O)c4ccccc4OC    		 N-{2-[(1-aminoisoquinolin-6-yl)oxy]-4-methylphenyl}-2-methoxybenzene-1-sulfonamide
    38891
    U2V
    CHEMBL5191467    		 1 C23 H27 Cl F3 N5 O5 S InChI=1S/C23H27ClF3N5O5S/
    c24-17-13-16(23(25,26)27)
    14-19(15-17)31-9-11-32(12
    -10-31)38(36,37)20-6-4-18
    (5-7-20)29-22(34)28-8-2-1
    -3-21(33)30-35/h4-7,13-15
    ,35H,1-3,8-12H2,(H,30,33)
    (H2,28,29,34);
    YNBLMVJKYWHKRJ-UHFFFAOYSA-N    		 ONC(=O)CCCCNC(=O)Nc1ccc(cc1)[S](=O)(=O)N
    2CCN(CC2)c3cc(Cl)cc(c3)C(F)(F)F; c1cc(cc
    c1NC(=O)NCCCCC(=O)NO)S(=O)(=O)N2CCN(CC2)
    c3cc(cc(c3)Cl)C(F)(F)F; c1cc(NC(NCCCCC(N
    O)=O)=O)ccc1S(N3CCN(c2cc(cc(c2)C(F)(F)F)
    Cl)CC3)(=O)=O    		 5-({[4-({4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)phenyl]carbamoyl}amino)-N-hydroxypentanamide
    38892
    U2W
    ZINC000002561312    		 1 C4 H Cl2 N3 O3 InChI=1S/C4HCl2N3O3/c5-1-
    2(6)4(10)8-7-3(1)9(11)12/
    h(H,8,10);
    SCNATHDZNWMBOX-UHFFFAOYSA-N    		 C1(=C(C(=NNC1=O)N(=O)=O)Cl)Cl; ClC1=C(Cl
    )C(=NNC1=O)[N](=O)=O    		 4,5-bis(chloranyl)-3-nitro-1~{H}-pyridazin-6-one
    38893
    U2X
    ZINC000098209482    		 0 C16 H23 N O3 InChI=1S/C16H23NO3/c17-15
    (16(18)19)10-12-6-8-14(9-
    7-12)20-11-13-4-2-1-3-5-1
    3/h6-9,13,15H,1-5,10-11,1
    7H2,(H,18,19)/t15-/m0/s1;
    ZMSRPKLDTYMXDT-HNNXBMFYSA-N    		 c1cc(ccc1C[C@@H](C(=O)O)N)OCC2CCCCC2; N[
    CH](Cc1ccc(OCC2CCCCC2)cc1)C(O)=O; c1cc(c
    cc1CC(C(=O)O)N)OCC2CCCCC2; O=C(O)C(N)Cc2
    ccc(OCC1CCCCC1)cc2; N[C@@H](Cc1ccc(OCC2C
    CCCC2)cc1)C(O)=O    		 O-(cyclohexylmethyl)-L-tyrosine
    38894
    U2Y
    ZINC000169745514    		 4 C10 H14 B N O3 InChI=1S/C10H14BNO3/c1-3-
    12(2)10(13)8-4-6-9(7-5-8)
    11(14)15/h4-7,14-15H,3H2,
    1-2H3;
    AWXVNEUNYSIXAD-UHFFFAOYSA-N    		 N(C)(CC)C(=O)c1ccc(B(O)O)cc1; CCN(C)C(=O
    )c1ccc(cc1)B(O)O; B(c1ccc(cc1)C(=O)N(C)C
    C)(O)O    		 {4-[ethyl(methyl)carbamoyl]phenyl}boronic acid
    38895
    U2Z
    ZINC000095921087    		 4 C12 H15 N3 O InChI=1S/C12H15N3O/c1-9-6
    -11(8-16)14-15(9)12-5-3-2
    -4-10(12)7-13/h2-6,16H,7-
    8,13H2,1H3;
    JEGHUHKDKMLZCL-UHFFFAOYSA-N    		 n1c(cc(n1c2c(cccc2)CN)C)CO; Cc1cc(nn1c2c
    cccc2CN)CO; Cc1cc(CO)nn1c2ccccc2CN    		 [1-[2-(aminomethyl)phenyl]-5-methyl-pyrazol-3-yl]methanol
    38896
    U30
    CHEMBL4740383
    DB17506    		 3 C23 H22 N8 O InChI=1S/C23H22N8O/c1-14-
    15(11-24)6-4-8-17(14)18-1
    0-19(28-22(25)27-18)20-13
    -31(30-29-20)12-16-7-5-9-
    21(26-16)23(2,3)32/h4-10,
    13,32H,12H2,1-3H3,(H2,25,
    27,28);
    BUXIAWLTBSXYSW-UHFFFAOYSA-N    		 Cc1c(cccc1c2cc(nc(N)n2)c3cn(Cc4cccc(n4)C
    (C)(C)O)nn3)C#N; Cc1c(cccc1c2cc(nc(n2)N)
    c3cn(nn3)Cc4cccc(n4)C(C)(C)O)C#N    		 3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-1,2,3-triazol-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile
    38897
    U31
    ZINC000058639083    		 0 C12 H20 N3 O9 P InChI=1S/C12H20N3O9P/c13-
    3-1-5-22-10-9(17)7(6-23-2
    5(19,20)21)24-11(10)15-4-
    2-8(16)14-12(15)18/h2,4,7
    ,9-11,17H,1,3,5-6,13H2,(H
    ,14,16,18)(H2,19,20,21)/t
    7-,9-,10-,11-/m1/s1;
    BYBLQLKEQYUZOM-QCNRFFRDSA-N    		 O=C1NC(=O)N(C=C1)C2OC(C(O)C2OCCCN)COP(=O
    )(O)O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=
    O)(O)O)O)OCCCN; NCCCO[C@@H]1[C@H](O)[C@@
    H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O;
    C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C
    @H](O2)COP(=O)(O)O)O)OCCCN; NCCCO[CH]1[C
    H](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O)
    NC2=O    		 2'-O-3-AMINOPROPYL 2'-DEOXYURIDINE-5'-MONOPHOSPHATE
    38898
    U32
    DB08673
    ZINC000016051832    		 1 C12 H15 N3 O2 S2 InChI=1S/C12H15N3O2S2/c1-
    8(2)11-7-14-12(18-11)15-9
    -3-5-10(6-4-9)19(13,16)17
    /h3-8H,1-2H3,(H,14,15)(H2
    ,13,16,17);
    LPQUJAANWFHCJV-UHFFFAOYSA-N    		 CC(C)c1sc(Nc2ccc(cc2)[S](N)(=O)=O)nc1; C
    C(C)c1cnc(s1)Nc2ccc(cc2)S(=O)(=O)N; O=S(
    =O)(N)c2ccc(Nc1ncc(s1)C(C)C)cc2    		 4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMIDE;
    PNU-230032
    38899
    U33
    CHEMBL222280
    DB12028
    ZINC000001081243    		 0 C9 H11 Br N2 O5 InChI=1S/C9H11BrN2O5/c10-
    4-2-12(9(16)11-8(4)15)7-1
    -5(14)6(3-13)17-7/h2,5-7,
    13-14H,1,3H2,(H,11,15,16)
    /t5-,6+,7+/m0/s1;
    WOVKYSAHUYNSMH-RRKCRQDMSA-N    		 OC[CH]1O[CH](C[CH]1O)N2C=C(Br)C(=O)NC2=O
    ; C1C(C(OC1N2C=C(C(=O)NC2=O)Br)CO)O; BrC
    =1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)CO; C1[C@
    @H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)CO)
    O; OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(Br)C(=
    O)NC2=O    		 5-BROMO-2'-DEOXY URIDINE
    38900
    U34
    ZINC000098209483    		 0 C10 H15 N2 O9 P InChI=1S/C10H15N2O9P/c13-
    5-1-2-12(10(17)11-5)9-8(1
    6)7(15)4(21-9)3-6(14)22(1
    8,19)20/h1-2,4,6-9,14-16H
    ,3H2,(H,11,13,17)(H2,18,1
    9,20)/t4-,6+,7-,8-,9-/m1/
    s1;
    FLYSTTLIYFQZMI-PMPOVCSBSA-N    		 O[C@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2
    C=CC(=O)NC2=O)[P](O)(O)=O; O[CH](C[CH]1O
    [CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O)[P](O
    )(O)=O; O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CC
    (O)P(=O)(O)O; C1=CN(C(=O)NC1=O)C2C(C(C(O
    2)CC(O)P(=O)(O)O)O)O; C1=CN(C(=O)NC1=O)[
    C@H]2[C@@H]([C@@H]([C@H](O2)CC(O)P(=O)(O
    )O)O)O    		 URIDINE 5'-MONOMETHYLPHOSPHATE
    38901
    U35
    CHEMBL1069
    DB00177
    ZINC000003875259    		 5 C24 H29 N5 O3 InChI=1S/C24H29N5O3/c1-4-
    5-10-21(30)29(22(16(2)3)2
    4(31)32)15-17-11-13-18(14
    -12-17)19-8-6-7-9-20(19)2
    3-25-27-28-26-23/h6-9,11-
    14,16,22H,4-5,10,15H2,1-3
    H3,(H,31,32)(H,25,26,27,2
    8)/t22-/m0/s1;
    ACWBQPMHZXGDFX-QFIPXVFZSA-N    		 CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3
    )[C@@H](C(C)C)C(O)=O; CCCCC(=O)N(Cc1ccc(
    cc1)c2ccccc2c3n[nH]nn3)C(C(C)C)C(=O)O; C
    CCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)
    [CH](C(C)C)C(O)=O; CCCCC(=O)N(Cc1ccc(cc1
    )c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(=O)O    		 (2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;
    (2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;
    Diovan;
    Tareg;
    Provas;
    Exforge;
    N-(p-(o-1H-Tetrazol-5-ylphenyl)benzyl)-N-valeryl-L-valine
    38902
    U36
    ZINC000058639051    		 0 C12 H19 N2 O10 P InChI=1S/C12H19N2O10P/c1-
    21-4-5-22-10-9(16)7(6-23-
    25(18,19)20)24-11(10)14-3
    -2-8(15)13-12(14)17/h2-3,
    7,9-11,16H,4-6H2,1H3,(H,1
    3,15,17)(H2,18,19,20)/t7-
    ,9-,10-,11-/m1/s1;
    LOGKNOMZHBMDQP-QCNRFFRDSA-N    		 COCCOC1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)
    O)O; COCCO[C@@H]1[C@@H]([C@H](O[C@H]1N2C
    =CC(=O)NC2=O)COP(=O)(O)O)O; COCCO[CH]1[C
    H](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O)
    NC2=O; COCCO[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(OCCOC)C2O    		 2'-O-METHYOXYETHYL-URIDINE-5'-MONOPHOSPHATE
    38903
    U37    		 0 C9 H13 N2 O8 P S InChI=1S/C9H13N2O8PS/c12-
    5-1-2-11(9(15)10-5)8-7(14
    )6(13)4(19-8)3-18-20(16,1
    7)21/h1-2,4,6-8,13-14H,3H
    2,(H,10,12,15)(H2,16,17,2
    1)/t4-,6-,7-,8-/m1/s1;
    NSEBKRRODBXALJ-XVFCMESISA-N    		 O=P(O)(S)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2
    O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(S)=O
    )N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)[C@H]
    2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)S)
    O)O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)
    (O)S)O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]
    1CO[P@@](O)(S)=O)N2C=CC(=O)NC2=O    		 URIDINE 5'-MONOTHIOPHOSPHATE
    38904
    U38
    CHEMBL1697724
    ZINC000004099035    		 2 C24 H32 O8 InChI=1S/C24H32O8/c1-24-9
    -8-14-13-5-3-12(25)10-11(
    13)2-4-15(14)16(24)6-7-17
    (24)31-23-20(28)18(26)19(
    27)21(32-23)22(29)30/h3,5
    ,10,14-21,23,25-28H,2,4,6
    -9H2,1H3,(H,29,30)/t14-,1
    5-,16+,17+,18+,19+,20-,21
    +,23-,24+/m1/s1;
    MTKNDAQYHASLID-QXYWQCSFSA-N    		 CC12CCC3c4ccc(cc4CCC3C1CCC2OC5C(C(C(C(O5
    )C(=O)O)O)O)O)O; C[C]12CC[CH]3[CH](CCc4c
    c(O)ccc34)[CH]1CC[CH]2O[CH]5O[CH]([CH](O
    )[CH](O)[CH]5O)C(O)=O; C[C@]12CC[C@H]3[C
    @@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O[C@
    @H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O
    )=O; C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C
    @@H]1CC[C@@H]2O[C@H]5[C@@H]([C@H]([C@@H]
    ([C@H](O5)C(=O)O)O)O)O)O    		 Estradiol-17beta-glucuronide
    38905
    U39
    CHEMBL5177388
    ZINC000206701523    		 1 C18 H20 N2 O4 S InChI=1S/C18H20N2O4S/c1-2
    -24-17-10-6-5-9-16(17)19-
    18(21)14-7-3-4-8-15(14)20
    -25(22,23)13-11-12-13/h3-
    10,13,20H,2,11-12H2,1H3,(
    H,19,21);
    RCSLEKLNDJJJLF-UHFFFAOYSA-N    		 CCOc1ccccc1NC(=O)c2ccccc2NS(=O)(=O)C3CC3
    ; CCOc1ccccc1NC(=O)c2ccccc2N[S](=O)(=O)C
    3CC3; O=S(=O)(Nc1ccccc1C(=O)Nc1ccccc1OCC
    )C1CC1    		 2-[(cyclopropanesulfonyl)amino]-N-(2-ethoxyphenyl)benzamide
    38906
    U3A    		 3 C20 H17 F3 N4 O4 InChI=1S/C20H17F3N4O4/c1-
    31-14-10-11(6-8-24-14)7-9
    -25-18(29)15-16(28)19(30)
    27-17(26-15)12-4-2-3-5-13
    (12)20(21,22)23/h2-6,8,10
    ,28H,7,9H2,1H3,(H,25,29)(
    H,26,27,30);
    AUIOMZXCKKSZAA-UHFFFAOYSA-N    		 C=2(NC(c1ccccc1C(F)(F)F)=NC(C=2O)=O)C(NC
    Cc3ccnc(c3)OC)=O; COc1cc(ccn1)CCNC(=O)C2
    =C(C(=O)N=C(N2)c3ccccc3C(F)(F)F)O; COc1c
    c(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3ccccc3C(F
    )(F)F)ccn1    		 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide
    38907
    U3B    		 0 C29 H40 N4 O7 InChI=1S/C29H40N4O7/c1-28
    (2,3)12-31-11-14-10-17(32
    (4)5)15-8-13-9-16-21(33(6
    )7)24(36)20(27(30)39)26(3
    8)29(16,40)25(37)18(13)23
    (35)19(15)22(14)34/h10,13
    ,16,21,31,34-35,38,40H,8-
    9,11-12H2,1-7H3,(H2,30,39
    )/t13-,16-,21-,29-/m0/s1;
    VJYKVCURWJGLPG-IQZGDKDPSA-N    		 CC(C)(C)CNCc1cc(c2c(c1O)C(=C3C(C2)CC4C(C
    (=O)C(=C(C4(C3=O)O)O)C(=O)N)N(C)C)O)N(C)
    C; CC(C)(C)CNCc1cc(c2c(c1O)C(=C3[C@@H](C
    2)C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O
    )C(=O)N)N(C)C)O)N(C)C; CN(C)[C@H]1[C@@H]
    2C[C@@H]3Cc4c(cc(CNCC(C)(C)C)c(O)c4C(=C3
    C(=O)[C@]2(O)C(=C(C(N)=O)C1=O)O)O)N(C)C;
    CN(C)[CH]1[CH]2C[CH]3Cc4c(cc(CNCC(C)(C)
    C)c(O)c4C(=C3C(=O)[C]2(O)C(=C(C(N)=O)C1=
    O)O)O)N(C)C    		 Omadacycline;
    Omadacycline;
    (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
    38908
    U3C
    ZINC000158527183    		 1 C11 H15 N3 O InChI=1S/C11H15N3O/c1-8-4
    -2-6-10(13-8)14-11(15)9-5
    -3-7-12-9/h2,4,6,9,12H,3,
    5,7H2,1H3,(H,13,14,15)/t9
    -/m1/s1;
    QILVMVSMHKJUDZ-SECBINFHSA-N    		 Cc1cccc(n1)NC(=O)C2CCCN2; O=C(Nc1cccc(C)
    n1)C1CCCN1; Cc1cccc(n1)NC(=O)[C@H]2CCCN2
    ; Cc1cccc(NC(=O)[C@H]2CCCN2)n1; Cc1cccc(
    NC(=O)[CH]2CCCN2)n1    		 N-(6-methylpyridin-2-yl)-D-prolinamide
    38909
    U3D    		 1 C46 H88 N O8 P InChI=1S/C46H88NO8P/c1-6-
    8-10-12-14-16-18-20-22-23
    -25-26-28-30-32-34-36-38-
    45(48)52-42-44(43-54-56(5
    0,51)53-41-40-47(3,4)5)55
    -46(49)39-37-35-33-31-29-
    27-24-21-19-17-15-13-11-9
    -7-2/h20-22,24,44H,6-19,2
    3,25-43H2,1-5H3/b22-20-,2
    4-21-/t44-/m1/s1;
    QLEJPADMSQQACL-WWUFLCHTSA-N    		 CCCCCCCCC=CCCCCCCCCCC(=O)OC[CH](CO[P]([O
    -])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC
    CCCCCC; C(C=[C@H]CCCCCCCC)CCCCCCCCC(=O)O
    CC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(
    =O)OCC[N+](C)(C)C; CCCCCCCCC=CCCCCCCCCCC
    (=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=
    O)CCCCCCCC=CCCCCCCCC; CCCCCCCC/C=C\CCCCC
    CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)
    (C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC; CCCCCCC
    C\C=C/CCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(
    =O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC
    CCCC    		 [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;
    [(2~{R})-2-[(~{Z})-octadec-9-enoyl]oxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (~{Z})-icos-11-enoate
    38910
    U3E
    CHEMBL5284249    		 2 C21 H18 N4 O2 InChI=1S/C21H18N4O2/c26-2
    0(15-6-7-15)25-19-11-16(8
    -9-23-19)21(27)24-18-10-1
    7(12-22-13-18)14-4-2-1-3-
    5-14/h1-5,8-13,15H,6-7H2,
    (H,24,27)(H,23,25,26);
    PXMDNOCHJZJAFM-UHFFFAOYSA-N    		 O=C(Nc1cc(ccn1)C(=O)Nc2cncc(c2)c3ccccc3)
    C4CC4; c1ccc(cc1)c2cc(cnc2)NC(=O)c3ccnc(
    c3)NC(=O)C4CC4; O=C(Nc1cc(ccn1)C(=O)Nc1c
    c(cnc1)c1ccccc1)C1CC1    		 2-[(cyclopropanecarbonyl)amino]-N-(5-phenylpyridin-3-yl)pyridine-4-carboxamide
    38911
    U3F    		 2 C29 H27 Cl F4 N2 O4 InChI=1S/C29H27ClF4N2O4/c
    30-25-20(31)12-22-19(23(2
    5)24-18(27(35)38)10-11-21
    (26(24)32)39-28(33)34)13-
    29(40-22,15-4-2-1-3-5-15)
    14-36-16-6-8-17(37)9-7-16
    /h1-5,10-12,16-17,28,36-3
    7H,6-9,13-14H2,(H2,35,38)
    /t16-,17-,29-/m1/s1;
    FXFZYILRQQAUGE-RIYSCVPDSA-N    		 NC(=O)c1ccc(OC(F)F)c(F)c1c2c(Cl)c(F)cc3O
    [C@@](CN[C@@H]4CC[C@@H](O)CC4)(Cc23)c5cc
    ccc5; NC(=O)c1ccc(OC(F)F)c(F)c1c2c(Cl)c(
    F)cc3O[C](CN[CH]4CC[CH](O)CC4)(Cc23)c5cc
    ccc5; c1ccc(cc1)C2(Cc3c(cc(c(c3c4c(ccc(c
    4F)OC(F)F)C(=O)N)Cl)F)O2)CNC5CCC(CC5)O;
    c1ccc(cc1)[C@@]2(Cc3c(cc(c(c3c4c(ccc(c4F
    )OC(F)F)C(=O)N)Cl)F)O2)CNC5CCC(CC5)O    		 4-[bis(fluoranyl)methoxy]-2-[(2~{S})-5-chloranyl-6-fluoranyl-2-[[(4-oxidanylcyclohexyl)amino]methyl]-2-phenyl-3~{H}-1-benzofuran-4-yl]-3-fluoranyl-benzamide
    38912
    U3G
    ZINC000085582853    		 1 C43 H76 N O8 P InChI=1S/C43H76NO8P/c1-3-
    5-7-9-11-13-15-17-19-20-2
    2-23-25-27-29-31-33-35-42
    (45)49-39-41(40-51-53(47,
    48)50-38-37-44)52-43(46)3
    6-34-32-30-28-26-24-21-18
    -16-14-12-10-8-6-4-2/h11,
    13,17-19,21-23,27,29,41H,
    3-10,12,14-16,20,24-26,28
    ,30-40,44H2,1-2H3,(H,47,4
    8)/b13-11-,19-17-,21-18-,
    23-22-,29-27-/t41-/m1/s1;
    VFUVYNGTMNUBMF-ZRVIQYDLSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)O[CH](COC(=O)CCCC
    =CCC=CCC=CCC=CCCCCC)CO[P](O)(=O)OCCN; [C
    @H](=CCCCCCCCC)CCCCCCCC(=O)OC(COC(CCC\C=
    C/CC=[C@H]CC=[C@H]C[C@H]=[C@H]CCCCC)=O)C
    OP(O)(=O)OCCN; CCCCCCCC\C=C/CCCCCCCC(=O)
    O[C@H](COC(=O)CCC\C=C/C/C=C\C\C=C/C\C=C/
    CCCCC)CO[P](O)(=O)OCCN; CCCCCCCCC=CCCCCC
    CCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC
    )COP(=O)(O)OCCN; CCCCCCCC/C=C\CCCCCCCC(=
    O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=
    C\CCCCC)COP(=O)(O)OCCN    		 (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
    38913
    U3H
    ZINC000033821547    		 2 C9 H17 N2 O14 P3 InChI=1S/C9H17N2O14P3/c12
    -6-3-5(23-8(6)11-2-1-7(13
    )10-9(11)14)4-22-27(18,19
    )25-28(20,21)24-26(15,16)
    17/h1-2,5-6,8-9,12,14H,3-
    4H2,(H,10,13)(H,18,19)(H,
    20,21)(H2,15,16,17)/t5-,6
    +,8+,9+/m0/s1;
    CVEDUOUYNXHQBA-HIORRCEOSA-N    		 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C=CC
    (=O)NC1O)C(O)C2; O[C@@H]1C[C@@H](CO[P@@]
    (O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O[C@H]1
    N2C=CC(=O)N[C@H]2O; C1C(OC(C1O)N2C=CC(=O
    )NC2O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O; O[C
    H]1C[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(
    O)=O)O[CH]1N2C=CC(=O)N[CH]2O; C1[C@H](O[
    C@H]([C@@H]1O)N2C=CC(=O)NC2O)CO[P@](=O)(
    O)O[P@](=O)(O)OP(=O)(O)O    		 3'-DEOXY-URIDINE 5'-TRIPHOSPHATE
    38914
    U3I    		 2 C22 H29 N3 O4 InChI=1S/C22H29N3O4/c1-3-
    24-11-5-4-6-18(24)14(2)29
    -16-7-8-17-15(12-16)13-25
    (22(17)28)19-9-10-20(26)2
    3-21(19)27/h7-8,12,14,18-
    19H,3-6,9-11,13H2,1-2H3,(
    H,23,26,27)/t14-,18-,19+/
    m1/s1;
    FVZCFUKXGUUDBQ-ZMYBRWDISA-N    		 CCN1CCCCC1C(C)Oc2ccc3c(c2)CN(C3=O)C4CCC(
    =O)NC4=O; CCN1CCCC[CH]1[CH](C)Oc2ccc3C(=
    O)N(Cc3c2)[CH]4CCC(=O)NC4=O; CCN1CCCC[C@
    @H]1[C@@H](C)Oc2ccc3C(=O)N(Cc3c2)[C@H]4C
    CC(=O)NC4=O; CCN1CCCCC1C(C)Oc1cc2CN(C3CC
    C(=O)NC3=O)C(=O)c2cc1; CCN1CCCC[C@@H]1[C
    @@H](C)Oc2ccc3c(c2)CN(C3=O)[C@H]4CCC(=O)
    NC4=O    		 (3S)-3-(5-{(1R)-1-[(2R)-1-ethylpiperidin-2-yl]ethoxy}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione
    38915
    U3J    		 1 C10 H14 N4 O12 P2 InChI=1S/C10H14N4O12P2/c1
    5-5-3(1-24-28(22,23)26-27
    (19,20)21)25-9(6(5)16)14-
    2-11-4-7(14)12-10(18)13-8
    (4)17/h2-3,5-6,9,15-16H,1
    H2,(H,22,23)(H2,19,20,21)
    (H2,12,13,17,18)/t3-,5+,6
    +,9-/m1/s1;
    YMOPVQQBWLGDOD-GFRUICAKSA-N    		 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O
    )O)O)NC(=O)NC2=O; O[C@@H]1[C@H](O)[C@@H]
    (O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3
    C(=O)NC(=O)Nc23; c1nc2c(n1[C@H]3[C@H]([C
    @H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)NC
    (=O)NC2=O; N1C(=O)c2ncn(c2NC1=O)C3C(O)C(
    C(COP(O)(=O)OP(=O)(O)O)O3)O; O[CH]1[CH](
    O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)n2
    cnc3C(=O)NC(=O)Nc23    		 xanthosine diphosphate
    38916
    U3K
    ZINC000000278104    		 1 C14 H17 N O InChI=1S/C14H17NO/c1-12-8
    -9-14(16-12)11-15(2)10-13
    -6-4-3-5-7-13/h3-9H,10-11
    H2,1-2H3;
    PLXKOSIEYNAHBU-UHFFFAOYSA-N    		 CN(Cc1oc(C)cc1)Cc2ccccc2; Cc1ccc(o1)CN(C
    )Cc2ccccc2    		 ~{N}-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-1-phenyl-methanamine
    38917
    U3L
    CHEMBL5286729    		 1 C8 H8 Br N3 O2 InChI=1S/C8H8BrN3O2/c9-5-
    3-4(13)7(14)6(12-5)8-10-1
    -2-11-8/h3,14H,1-2H2,(H,1
    0,11)(H,12,13);
    UCBYETGFPVQHHE-UHFFFAOYSA-N    		 OC1=C(NC(Br)=CC1=O)C1=NCCN1; C1CN=C(N1)C
    2=C(C(=O)C=C(N2)Br)O; OC1=C(NC(=CC1=O)Br
    )C2=NCCN2    		 (2M)-6-bromo-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxypyridin-4(1H)-one
    38918
    U3M    		 2 C25 H16 N2 O2 InChI=1S/C25H16N2O2/c28-2
    5(29)22-13-20(17-7-8-23-1
    9(11-17)4-2-9-26-23)12-21
    (14-22)18-6-5-16-3-1-10-2
    7-24(16)15-18/h1-15H,(H,2
    8,29);
    OROXLWZECIFWHN-UHFFFAOYSA-N    		 c1cc2ccc(cc2nc1)c3cc(cc(c3)C(=O)O)c4ccc5
    c(c4)cccn5; OC(=O)c1cc(cc(c1)c2ccc3cccnc
    3c2)c4ccc5ncccc5c4    		 3-quinolin-6-yl-5-quinolin-7-yl-benzoic acid
    38919
    U3N
    CHEMBL4212937    		 2 C13 H12 F N3 O2 S Se InChI=1S/C13H12FN3O2SSe/c
    14-9-1-3-10(4-2-9)16-13(2
    1)17-11-5-7-12(8-6-11)20(
    15,18)19/h1-8H,(H2,15,18,
    19)(H2,16,17,21);
    WEUISFFZQUMPMK-UHFFFAOYSA-N    		 c1cc(ccc1NC(=[Se])Nc2ccc(cc2)S(=O)(=O)N)
    F; N[S](=O)(=O)c1ccc(NC(=[Se])Nc2ccc(F)c
    c2)cc1    		 1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)selenourea
    38920
    U3O    		 2 C16 H11 Cl2 F3 O3 S InChI=1S/C16H11Cl2F3O3S/c
    1-8(15(22)23)25-14-7-10(3
    -4-11(14)17)24-13-5-2-9(6
    -12(13)18)16(19,20)21/h2-
    8H,1H3,(H,22,23)/t8-/m1/s
    1;
    NFVBERYRRKUMCL-MRVPVSSYSA-N    		 CC(C(=O)O)Sc1cc(ccc1Cl)Oc2ccc(cc2Cl)C(F)
    (F)F; C[CH](Sc1cc(Oc2ccc(cc2Cl)C(F)(F)F)
    ccc1Cl)C(O)=O; C[C@@H](Sc1cc(Oc2ccc(cc2C
    l)C(F)(F)F)ccc1Cl)C(O)=O; C[C@H](C(=O)O)
    Sc1cc(ccc1Cl)Oc2ccc(cc2Cl)C(F)(F)F    		 (2~{R})-2-[2-chloranyl-5-[2-chloranyl-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid
    38921
    U3P
    CHEMBL460741
    DB02714
    ZINC000004095646    		 10 C9 H13 N2 O9 P InChI=1S/C9H13N2O9P/c12-3
    -4-7(20-21(16,17)18)6(14)
    8(19-4)11-2-1-5(13)10-9(1
    1)15/h1-2,4,6-8,12,14H,3H
    2,(H,10,13,15)(H2,16,17,1
    8)/t4-,6-,7-,8-/m1/s1;
    FOGRQMPFHUHIGU-XVFCMESISA-N    		 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@
    H](O2)CO)OP(=O)(O)O)O; O=C1NC(=O)N(C=C1)
    C2OC(C(OP(=O)(O)O)C2O)CO; OC[C@H]1O[C@H]
    ([C@H](O)[C@@H]1O[P](O)(O)=O)N2C=CC(=O)N
    C2=O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OP(
    =O)(O)O)O; OC[CH]1O[CH]([CH](O)[CH]1O[P]
    (O)(O)=O)N2C=CC(=O)NC2=O    		 3'-URIDINEMONOPHOSPHATE
    38922
    U3Q    		 1 C15 H16 O2 InChI=1S/C15H16O2/c16-15(
    17)11-4-2-7-13-9-5-8-12-6
    -1-3-10-14(12)13/h1,3,5-6
    ,8-10H,2,4,7,11H2,(H,16,1
    7);
    MBQDHVLINYDJHO-UHFFFAOYSA-N    		 OC(=O)CCCCc1cccc2ccccc12; c1ccc2c(c1)ccc
    c2CCCCC(=O)O    		 1-Naphthalenepentanoic acid;
    5-naphthalen-1-ylpentanoic acid
    38923
    U3R    		 1 C13 H15 N O3 InChI=1S/C13H15NO3/c1-9(1
    5)14-7-11(12(8-14)13(16)1
    7)10-5-3-2-4-6-10/h2-6,11
    -12H,7-8H2,1H3,(H,16,17)/
    t11-,12+/m1/s1;
    UJHLINFGICYWPQ-NEPJUHHUSA-N    		 OC(=O)C1CN(CC1c1ccccc1)C(=O)C; CC(=O)N1C
    C(C(C1)C(=O)O)c2ccccc2; CC(=O)N1C[C@@H](
    [C@H](C1)c2ccccc2)C(O)=O; CC(=O)N1C[CH](
    [CH](C1)c2ccccc2)C(O)=O; CC(=O)N1C[C@@H]
    ([C@H](C1)C(=O)O)c2ccccc2    		 (3R,4S)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
    38924
    U3S
    ZINC000058639054    		 1 C14 H21 N3 O5 InChI=1S/C14H21N3O5/c18-1
    0-4-7-17(14(21)15-10)13-1
    2(20)11(19)9(22-13)8-16-5
    -2-1-3-6-16/h4,7,9,11-13,
    19-20H,1-3,5-6,8H2,(H,15,
    18,21)/t9-,11-,12+,13+/m0
    /s1;
    PJCAMYRNNJAIMT-FTYKPCCVSA-N    		 O[C@@H]1[C@@H](O)[C@@H](O[C@H]1CN2CCCCC2
    )N3C=CC(=O)NC3=O; C1CCN(CC1)C[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]1CN2CCCCC2)N3C=CC(
    =O)NC3=O; O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)
    CN3CCCCC3; C1CCN(CC1)CC2C(C(C(O2)N3C=CC(
    =O)NC3=O)O)O    		 1-(5-deoxy-5-piperidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
    38925
    U3T
    ZINC000002507633    		 1 C15 H18 O3 InChI=1S/C15H18O3/c1-2-12
    -18-14-10-7-6-9-13(14)8-4
    -3-5-11-15(16)17/h1,6-7,9
    -10H,3-5,8,11-12H2,(H,16,
    17);
    CUNYTKVXYZYERK-UHFFFAOYSA-N    		 OC(=O)CCCCCc1ccccc1OCC#C; C#CCOc1ccccc1C
    CCCCC(=O)O    		 6-(2-prop-2-ynoxyphenyl)hexanoic acid;
    Benzenehexanoic acid, 2-(2-propyn-1-yloxy)-;
    6-{2-[(Prop-2-yn-1-yl)oxy]phenyl}hexanoic acid
    38926
    U3U
    CHEMBL5291486    		 1 C7 H7 Br N2 O4 InChI=1S/C7H7BrN2O4/c1-14
    -10-7(13)5-6(12)3(11)2-4(
    8)9-5/h2,12H,1H3,(H,9,11)
    (H,10,13);
    XEEQPDARENFLGY-UHFFFAOYSA-N    		 CONC(=O)C1=C(O)C(=O)C=C(Br)N1; CONC(=O)C
    1=C(C(=O)C=C(N1)Br)O; OC1=C(NC(Br)=CC1=O
    )C(=O)NOC    		 6-bromo-3-hydroxy-N-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
    38927
    U3V
    CHEMBL4635926    		 3 C24 H38 N6 O4 InChI=1S/C24H38N6O4/c1-24
    (2,3)19-14-18(29(5)28-19)
    23(34)30-11-9-15(10-12-30
    )13-17(21(32)25-4)27-22(3
    3)16-7-6-8-20(31)26-16/h1
    4-17H,6-13H2,1-5H3,(H,25,
    32)(H,26,31)(H,27,33)/t16
    -,17-/m0/s1;
    SLKUTPSFHQUWLD-IRXDYDNUSA-N    		 c1c(n(C)nc1C(C)(C)C)C(=O)N2CCC(CC2)CC(C(
    NC)=O)NC(C3CCCC(N3)=O)=O; CC(C)(C)c1cc(n
    (n1)C)C(=O)N2CCC(CC2)CC(C(=O)NC)NC(=O)C3
    CCCC(=O)N3; CC(C)(C)c1cc(n(n1)C)C(=O)N2C
    CC(CC2)C[C@@H](C(=O)NC)NC(=O)[C@@H]3CCCC
    (=O)N3; CNC(=O)[C@H](CC1CCN(CC1)C(=O)c2c
    c(nn2C)C(C)(C)C)NC(=O)[C@@H]3CCCC(=O)N3;
    CNC(=O)[CH](CC1CCN(CC1)C(=O)c2cc(nn2C)C
    (C)(C)C)NC(=O)[CH]3CCCC(=O)N3    		 (2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide
    38928
    U3W
    CHEMBL284861
    ZINC000000027361    		 1 C10 H10 N2 O2 S InChI=1S/C10H10N2O2S/c1-1
    1-9(13)12(10(14)15-11)7-8
    -5-3-2-4-6-8/h2-6H,7H2,1H
    3;
    JDSJDASOXWCHPN-UHFFFAOYSA-N    		 CN1SC(=O)N(Cc2ccccc2)C1=O; CN1C(=O)N(C(=
    O)S1)Cc2ccccc2    		 2-methyl-4-(phenylmethyl)-1,2,4-thiadiazolidine-3,5-dione
    38929
    U3X
    ZINC000098209484    		 0 C16 H24 N2 O2 InChI=1S/C16H24N2O2/c17-1
    5(16(19)20)10-12-6-8-14(9
    -7-12)18-11-13-4-2-1-3-5-
    13/h6-9,13,15,18H,1-5,10-
    11,17H2,(H,19,20)/t15-/m0
    /s1;
    NUIBFAHQOJEDAX-HNNXBMFYSA-N    		 N[CH](Cc1ccc(NCC2CCCCC2)cc1)C(O)=O; O=C(
    O)C(N)Cc2ccc(NCC1CCCCC1)cc2; c1cc(ccc1C[
    C@@H](C(=O)O)N)NCC2CCCCC2; N[C@@H](Cc1cc
    c(NCC2CCCCC2)cc1)C(O)=O; c1cc(ccc1CC(C(=
    O)O)N)NCC2CCCCC2    		 4-[(cyclohexylmethyl)amino]-L-phenylalanine
    38930
    U3Y
    CHEMBL4645967    		 3 C23 H24 N10 O5 S InChI=1S/C23H24N10O5S/c1-
    24-19(35)15-10-39-21(26-1
    5)16-7-13(25-20(36)14-8-1
    7(34)32(2)23(38)27-14)9-3
    3(16)22(37)12-5-3-11(4-6-
    12)18-28-30-31-29-18/h3-6
    ,10,13-14,16H,7-9H2,1-2H3
    ,(H,24,35)(H,25,36)(H,27,
    38)(H,28,29,30,31)/t13-,1
    4-,16+/m0/s1;
    SYFLGRBSBZONAM-OFQRWUPVSA-N    		 CNC(=O)c1csc(n1)[CH]2C[CH](CN2C(=O)c3ccc
    (cc3)c4[nH]nnn4)NC(=O)[CH]5CC(=O)N(C)C(=
    O)N5; c1cc(ccc1c2nnnn2)C(=O)N4CC(CC4c3nc
    (cs3)C(NC)=O)NC(C5CC(=O)N(C(N5)=O)C)=O;
    CNC(=O)c1csc(n1)[C@H]2C[C@@H](CN2C(=O)c3
    ccc(cc3)c4[nH]nnn4)NC(=O)[C@@H]5CC(=O)N(
    C(=O)N5)C; CNC(=O)c1csc(n1)C2CC(CN2C(=O)
    c3ccc(cc3)c4[nH]nnn4)NC(=O)C5CC(=O)N(C(=
    O)N5)C; CNC(=O)c1csc(n1)[C@H]2C[C@@H](CN
    2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)[C@@H]5
    CC(=O)N(C)C(=O)N5    		 (4S)-1-methyl-N-{(3S,5R)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide
    38931
    U3Z
    CHEMBL4865855    		 1 C31 H30 Cl N O4 InChI=1S/C31H30ClNO4/c1-4
    -21-5-7-22(8-6-21)18-33-2
    8(35)26-17-24(29(2,3)36)1
    1-14-27(26)31(33,23-9-12-
    25(32)13-10-23)37-20-30(1
    9-34)15-16-30/h1,5-14,17,
    34,36H,15-16,18-20H2,2-3H
    3/t31-/m1/s1;
    LTEBUYNLVXWZOS-WJOKGBTCSA-N    		 CC(C)(O)c1ccc2c(c1)C(=O)N(Cc3ccc(cc3)C#C
    )[C]2(OCC4(CO)CC4)c5ccc(Cl)cc5; CC(C)(O)
    c1ccc2c(c1)C(=O)N(Cc3ccc(cc3)C#C)[C@@]2(
    OCC4(CO)CC4)c5ccc(Cl)cc5; CC(C)(c1ccc2c(
    c1)C(=O)N([C@]2(c3ccc(cc3)Cl)OCC4(CC4)CO
    )Cc5ccc(cc5)C#C)O; CC(C)(c1ccc2c(c1)C(=O
    )N(C2(c3ccc(cc3)Cl)OCC4(CC4)CO)Cc5ccc(cc
    5)C#C)O    		 (3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
    38932
    U40    		 1 C29 H30 N4 O3 InChI=1S/C29H30N4O3/c34-2
    6(33-16-14-29(15-17-33)27
    (35)31-28(36)32-29)23-18-
    25(30-24-9-5-4-8-22(23)24
    )21-12-10-20(11-13-21)19-
    6-2-1-3-7-19/h4-5,8-13,18
    -19H,1-3,6-7,14-17H2,(H2,
    31,32,35,36);
    QBVAAXZTDPXUFJ-UHFFFAOYSA-N    		 c1ccc2c(c1)c(cc(n2)c3ccc(cc3)C4CCCCC4)C(
    =O)N5CCC6(CC5)C(=O)NC(=O)N6; O=C1NC(=O)C
    2(CCN(CC2)C(=O)c3cc(nc4ccccc34)c5ccc(cc5
    )C6CCCCC6)N1    		 8-[2-(4-cyclohexylphenyl)quinolin-4-yl]carbonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
    38933
    U41    		 2 C21 H20 Cl F N2 O2 InChI=1S/C21H20ClFN2O2/c1
    -13(18(26)24-17-7-5-16(23
    )6-8-17)20-10-21(11-20,12
    -20)25-19(27)14-3-2-4-15(
    22)9-14/h2-9,13H,10-12H2,
    1H3,(H,24,26)(H,25,27)/t1
    3-,20-,21+/m1/s1;
    ORFXTXYARYWSKK-PZVFOTJXSA-N    		 C[C@H](C(=O)Nc1ccc(cc1)F)C23CC(C2)(C3)NC
    (=O)c4cccc(c4)Cl; CC(C(=O)Nc1ccc(cc1)F)C
    23CC(C2)(C3)NC(=O)c4cccc(c4)Cl; C[C@H](C
    (=O)Nc1ccc(F)cc1)C23CC(C2)(C3)NC(=O)c4cc
    cc(Cl)c4; C[CH](C(=O)Nc1ccc(F)cc1)C23CC(
    C2)(C3)NC(=O)c4cccc(Cl)c4; C(=O)(c1cccc(
    c1)Cl)NC24CC(C2)(C(C(=O)Nc3ccc(cc3)F)C)C
    4    		 3-chloro-N-(3-{(2S)-1-[(4-fluorophenyl)amino]-1-oxopropan-2-yl}bicyclo[1.1.1]pentan-1-yl)benzamide
    38934
    U42    		 11 C61 H96 O7 InChI=1S/C61H96O7/c1-12-1
    3-14-15-16-17-18-19-20-21
    -22-23-41-55(62)66-46-54-
    56(63)57(64)58(65)59(67-5
    4)68-61(10,11)45-29-39-50
    (5)37-27-36-49(4)35-26-33
    -47(2)31-24-25-32-48(3)34
    -28-38-51(6)42-43-53-52(7
    )40-30-44-60(53,8)9/h24-2
    8,31-38,42-43,54,56-59,63
    -65H,12-23,29-30,39-41,44
    -46H2,1-11H3/b25-24+,33-2
    6+,34-28+,36-27+,43-42+,4
    7-31+,48-32+,49-35+,50-37
    +,51-38+/t54-,56-,57+,58-
    ,59-/m1/s1;
    UNHCNUWVUVAPFE-UMEHYRLESA-N    		 CCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]
    ([C@H]([C@H](O1)OC(C)(C)CCC/C(=C/C=C/C(=
    C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C
    2=C(CCCC2(C)C)C)/C)/C)/C)O)O)O; CCCCCCCC
    CCCCCCC(=O)OC[CH]1O[CH](OC(C)(C)CCCC(C)=
    CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C
    C2=C(C)CCCC2(C)C)[CH](O)[CH](O)[CH]1O; C
    CCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC(C)(C
    )CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=
    C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)[C@
    H](O)[C@@H](O)[C@@H]1O; CCCCCCCCCCCCCCC(
    =O)OCC1C(C(C(C(O1)OC(C)(C)CCCC(=CC=CC(=C
    C=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C
    )C)C)C)C)C)O)O)O    		 [(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E})-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl pentadecanoate
    38935
    U43
    ZINC000000112270    		 1 C8 H9 F3 N2 InChI=1S/C8H9F3N2/c1-13-7
    -3-2-5(4-6(7)12)8(9,10)11
    /h2-4,13H,12H2,1H3;
    KWYSQBACVABOFL-UHFFFAOYSA-N    		 CNc1ccc(cc1N)C(F)(F)F; Nc1cc(ccc1NC)C(F)
    (F)F    		 N~1~-methyl-4-(trifluoromethyl)benzene-1,2-diamine
    38936
    U44    		 2 C11 H22 N2 O3 S InChI=1S/C11H22N2O3S/c1-1
    1(2,3)9(15)10(16)13-5-4-8
    (14)12-6-7-17/h9,15,17H,4
    -7H2,1-3H3,(H,12,14)(H,13
    ,16)/t9-/m0/s1;
    YIIGMETYCAAZBV-VIFPVBQESA-N    		 CC(C)(C)C(C(=O)NCCC(=O)NCCS)O; CC(C)(C)[
    CH](O)C(=O)NCCC(=O)NCCS; CC(C)(C)[C@H](C
    (=O)NCCC(=O)NCCS)O; CC(C)(C)[C@@H](O)C(=
    O)NCCC(=O)NCCS; C(S)CNC(CCNC(=O)C(C(C)(C
    )C)O)=O    		 (2R)-2-hydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide
    38937
    U45
    ZINC000032909538    		 1 C24 H20 N4 O3 InChI=1S/C24H20N4O3/c25-2
    3(30)22-18-9-1-2-10-19(18
    )24(31)28(26-22)14-15(29)
    13-27-20-11-5-3-7-16(20)1
    7-8-4-6-12-21(17)27/h1-12
    ,15,29H,13-14H2,(H2,25,30
    )/t15-/m1/s1;
    GAPCICIYPZRQFH-OAHLLOKOSA-N    		 NC(=O)C1=NN(C[C@H](O)Cn2c3ccccc3c4ccccc2
    4)C(=O)c5ccccc15; c1ccc2c(c1)c3ccccc3n2C
    [C@H](CN4C(=O)c5ccccc5C(=N4)C(=O)N)O; NC
    (=O)C1=NN(C[CH](O)Cn2c3ccccc3c4ccccc24)C
    (=O)c5ccccc15; c1ccc2c(c1)c3ccccc3n2CC(C
    N4C(=O)c5ccccc5C(=N4)C(=O)N)O    		 3-[(2~{R})-3-carbazol-9-yl-2-oxidanyl-propyl]-4-oxidanylidene-phthalazine-1-carboxamide
    38938
    U46
    ZINC000043772225    		 1 C21 H34 O4 InChI=1S/C21H34O4/c1-2-3-
    6-9-17(22)12-13-19-18(16-
    14-20(19)25-15-16)10-7-4-
    5-8-11-21(23)24/h4,7,12-1
    3,16-20,22H,2-3,5-6,8-11,
    14-15H2,1H3,(H,23,24)/b7-
    4-,13-12+/t16-,17-,18+,19
    -,20-/m1/s1;
    LQANGKSBLPMBTJ-ZESXDWFFSA-N    		 CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O;
    CCCCC[CH](O)C=C[CH]1[CH]2C[CH](CO2)[CH]1
    CC=CCCCC(O)=O; CCCCC[C@H](\C=C\[C@H]1[C@
    H]2C[C@@H]([C@@H]1C\C=C/CCCC(=O)O)CO2)O;
    CCCCC[C@@H](O)/C=C/[C@H]1[C@H]2C[C@H](C
    O2)[C@@H]1C\C=C/CCCC(O)=O; O=C(O)CCC\C=C
    /CC2C(/C=C/C(O)CCCCC)C1OCC2C1    		 (5E)-7-{6-[(1E)-3-HYDROXYOCT-1-ENYL]-2-OXABICYCLO[2.2.1]HEPT-5-YL}HEPT-5-ENOIC ACID;
    9,11-DIDEOXY-9,11-METHANOEPOXY PROSTAGLANDIN F2
    38939
    U48    		 0 C10 H17 N3 O7 P InChI=1S/C10H16N3O7P/c1-5
    -3-13(10(15)12-9(5)11)8-2
    -6(14)7(20-8)4-19-21(16,1
    7)18/h3,6-8,14H,2,4H2,1H3
    ,(H2,11,12,15)(H2,16,17,1
    8)/p+1/t6-,7+,8+/m0/s1;
    RGDVNLHBCKWZDA-XLPZGREQSA-O    		 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O
    2)C(=O)[NH+]=C1N; CC1=CN([C@H]2C[C@H](O)
    [C@@H](CO[P](O)(O)=O)O2)C(=O)[NH+]=C1N;
    CC1=CN(C(=O)[NH+]=C1N)C2CC(C(O2)COP(=O)(
    O)O)O; CC1=CN(C(=O)[NH+]=C1N)[C@H]2C[C@@
    H]([C@H](O2)COP(=O)(O)O)O    		 5-METHYL-2'-DEOXY-N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE;
    [(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-3-ium-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    38940
    U49
    CHEMBL496879
    DB08674
    ZINC000003870365    		 1 C26 H21 N5 O2 InChI=1S/C26H21N5O2/c27-1
    2-19-5-4-17-10-25(19)33-2
    1-7-6-18-2-1-3-24(22(18)1
    1-21)31-9-8-23(26(31)32)2
    9-14-20-13-28-16-30(20)15
    -17/h1-7,10-11,13,16,23,2
    9H,8-9,14-15H2/t23-/m1/s1;
    USPFJPDEADLGIG-HSZRJFAPSA-N    		 c1cc2ccc3cc2c(c1)N4CCC(C4=O)NCc5cncn5Cc6
    ccc(c(c6)O3)C#N; O=C1[CH]2CCN1c3cccc4ccc
    (Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34; O=C1[C@
    H]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CN2)ccc5
    C#N)cc34; O=C3N4c6c5cc(Oc1cc(ccc1C#N)Cn2
    cncc2CNC3CC4)ccc5ccc6    		 (20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRI AZA-CYCLOOCTADECOSINE-9-CARBONITRILE;
    COMPOUND 49
    38941
    U4B    		 1 C7 H4 F N O4 InChI=1S/C7H4FNO4/c8-4-3(
    6(10)11)1-2-9-5(4)7(12)13
    /h1-2H,(H,10,11)(H,12,13);
    IEQUQLPYQQVCNF-UHFFFAOYSA-N    		 c1cnc(c(c1C(=O)O)F)C(=O)O; OC(=O)c1ccnc(
    C(O)=O)c1F    		 3-fluoranylpyridine-2,4-dicarboxylic acid
    38942
    U4C    		 2 C12 H14 N2 O InChI=1S/C12H14N2O/c15-11
    -12(6-3-7-13-12)8-9-4-1-2
    -5-10(9)14-11/h1-2,4-5,13
    H,3,6-8H2,(H,14,15)/t12-/
    m0/s1;
    ABOZUPQQWCLVDB-LBPRGKRZSA-N    		 O=C1Nc2ccccc2C[C]13CCCN3; O=C1Nc2ccccc2C
    C21CCCN2; O=C1Nc2ccccc2C[C@@]13CCCN3; c1
    ccc2c(c1)CC3(CCCN3)C(=O)N2; c1ccc2c(c1)C
    [C@@]3(CCCN3)C(=O)N2    		 (2S)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one
    38943
    U4D
    ZINC000008698270    		 1 C6 H4 F3 N O InChI=1S/C6H4F3NO/c7-6(8,
    9)4-1-2-5(11)10-3-4/h1-3H
    ,(H,10,11);
    BYRJSCNPUHYZQE-UHFFFAOYSA-N    		 c1cc(ncc1C(F)(F)F)O; Oc1ccc(cn1)C(F)(F)F
    ; FC(F)(F)c1cnc(O)cc1    		 5-(trifluoromethyl)pyridin-2-one
    38944
    U4F
    ZINC000020623001    		 2 C23 H20 N2 O3 InChI=1S/C23H20N2O3/c26-2
    2-16-5-2-1-4-15(16)18-14-
    20(24-19-7-3-6-17(22)21(1
    8)19)25-10-8-23(9-11-25)2
    7-12-13-28-23/h1-7,14H,8-
    13H2;
    WRRCVQZTYRSVQE-UHFFFAOYSA-N    		 c1ccc2c(c1)-c3cc(nc4c3c(ccc4)C2=O)N5CCC6
    (CC5)OCCO6; O=C1c2ccccc2c3cc(nc4cccc1c34
    )N5CCC6(CC5)OCCO6    		 15-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-14-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
    38945
    U4G
    CHEMBL440685
    ZINC000001652272    		 8 C9 H21 N3 InChI=1S/C9H21N3/c1-2-3-4
    -5-6-7-8-12-9(10)11/h2-8H
    2,1H3,(H4,10,11,12);
    XPYXSZDENRDLKD-UHFFFAOYSA-N    		 [H]/N=C(\N)/NCCCCCCCC; C(C)CCCCCCNC(\N)=
    N; CCCCCCCCNC(N)=N; CCCCCCCCNC(=N)N    		 N-octylguanidine
    38946
    U4I    		 4 C19 H21 F2 N3 O4 S InChI=1S/C19H21F2N3O4S/c1
    -12-7-14(19(20)21)9-17(8-
    12)29(27,28)24(3)11-18(26
    )23-16-6-4-5-15(10-16)22-
    13(2)25/h4-10,19H,11H2,1-
    3H3,(H,22,25)(H,23,26);
    MYNNHYIXRANCAX-UHFFFAOYSA-N    		 CN(CC(=O)Nc1cccc(NC(C)=O)c1)[S](=O)(=O)c
    2cc(C)cc(c2)C(F)F; O=S(=O)(N(C)CC(=O)Nc1
    cccc(NC(C)=O)c1)c1cc(C)cc(c1)C(F)F; Cc1c
    c(cc(c1)S(=O)(=O)N(C)CC(=O)Nc2cccc(c2)NC
    (=O)C)C(F)F    		 N-(3-acetamidophenyl)-N~2~-[3-(difluoromethyl)-5-methylbenzene-1-sulfonyl]-N~2~-methylglycinamide
    38947
    U4J
    CHEMBL4073646
    ZINC000001132980    		 4 C14 H12 O3 InChI=1S/C14H12O3/c1-17-1
    3-7-5-10(6-8-13)11-3-2-4-
    12(9-11)14(15)16/h2-9H,1H
    3,(H,15,16);
    VWDMBLJBLIUXFS-UHFFFAOYSA-N    		 COc1ccc(cc1)c2cccc(c2)C(=O)O; COc1ccc(cc
    1)c2cccc(c2)C(O)=O    		 3-(4-methoxyphenyl)benzoic acid
    38948
    U4K
    CHEMBL1727684
    ZINC000000851327    		 1 C11 H9 N O2 S InChI=1S/C11H9NO2S/c13-10
    (14)7-15-11-9-4-2-1-3-8(9
    )5-6-12-11/h1-6H,7H2,(H,1
    3,14);
    PISYQRRSPUEVQL-UHFFFAOYSA-N    		 OC(=O)CSc1nccc2ccccc12; c1ccc2c(c1)ccnc2
    SCC(=O)O    		 2-isoquinolin-1-ylsulfanylethanoic acid;
    (Isoquinolin-1-ylsulfanyl)-acetic acid;
    2-(Isoquinolin-1-ylthio)acetic acid
    38949
    U4L    		 1 C26 H30 N8 O InChI=1S/C26H30N8O/c1-3-2
    1(35)34-15-26(16-34)8-11-
    33(14-26)24-18(12-27)23(2
    9-25(30-24)32-9-4-5-10-32
    )22-17(2)6-7-20-19(22)13-
    28-31-20/h6-7,13H,3-5,8-1
    1,14-16H2,1-2H3,(H,28,31);
    FTVJMOHSJKCESM-UHFFFAOYSA-N    		 CCC(=O)N1CC2(C1)CCN(C2)c3c(c(nc(n3)N4CCC
    C4)c5c(ccc6c5cn[nH]6)C)C#N; CCC(=O)N1CC2
    (CCN(C2)c3nc(nc(c3C#N)c4c(C)ccc5[nH]ncc4
    5)N6CCCC6)C1; CCC(=O)N1CC2(CCN(C2)c2nc(n
    c(c3c(C)ccc4[NH]ncc34)c2C#N)N2CCCC2)C1    		 (4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile
    38950
    U4M    		 0 C10 H14 F N2 O8 P InChI=1S/C10H14FN2O8P/c1-
    10(4-20-22(17,18)19)7(15)
    6(11)8(21-10)13-3-2-5(14)
    12-9(13)16/h2-3,6-8,15H,4
    H2,1H3,(H,12,14,16)(H2,17
    ,18,19)/t6-,7+,8-,10-/m1/
    s1;
    ZQJMYOGITIALJZ-IBCQBUCCSA-N    		 C[C@]1([C@H]([C@H]([C@@H](O1)N2C=CC(=O)N
    C2=O)F)O)COP(=O)(O)O; C1(OC(C(C1F)O)(COP
    (O)(=O)O)C)N2C(NC(C=C2)=O)=O; C[C]1(CO[P
    ](O)(O)=O)O[CH]([CH](F)[CH]1O)N2C=CC(=O)
    NC2=O; C[C@]1(CO[P](O)(O)=O)O[C@H]([C@H]
    (F)[C@@H]1O)N2C=CC(=O)NC2=O; CC1(C(C(C(O
    1)N2C=CC(=O)NC2=O)F)O)COP(=O)(O)O    		 1-{2,5-dideoxy-2-fluoro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}pyrimidine-2,4(1H,3H)-dione;
    2'-F,4'-alpha-methyl uridine 5--(dihydrogen phosphate)
    38951
    U4N    		 2 C26 H25 F3 N6 O3 S InChI=1S/C26H25F3N6O3S/c2
    7-26(28,29)16-39(36,37)35
    -22-9-10-23(19-7-2-1-6-18
    (19)22)38-24-20(8-4-13-31
    -24)21-11-14-32-25(34-21)
    33-17-5-3-12-30-15-17/h1-
    2,4,6-11,13-14,17,30,35H,
    3,5,12,15-16H2,(H,32,33,3
    4)/t17-/m0/s1;
    LVBYPSVRFGNRPW-KRWDZBQOSA-N    		 c1ccc2c(c1)c(ccc2Oc3c(cccn3)c4ccnc(n4)N[
    C@H]5CCCNC5)NS(=O)(=O)CC(F)(F)F; FC(F)(F
    )C[S](=O)(=O)Nc1ccc(Oc2ncccc2c3ccnc(N[C@
    H]4CCCNC4)n3)c5ccccc15; c1ccc2c(c1)c(ccc
    2Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)NS(=O)(=
    O)CC(F)(F)F; FC(F)(F)C[S](=O)(=O)Nc1ccc(
    Oc2ncccc2c3ccnc(N[CH]4CCCNC4)n3)c5ccccc1
    5    		 2,2,2-tris(fluoranyl)-~{N}-[4-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]ethanesulfonamide
    38952
    U4O    		 4 C29 H26 N4 O3 InChI=1S/C29H26N4O3/c34-2
    8(25-12-3-4-13-30-25)32-1
    4-16-33(17-15-32)29(35)26
    -22-9-1-2-11-24(22)31-27-
    20(7-5-10-23(26)27)19-21-
    8-6-18-36-21/h1-4,6,8-9,1
    1-13,18-19H,5,7,10,14-17H
    2/b20-19+;
    PINFHQOHENYZDE-FMQUCBEESA-N    		 c1ccc2c(c1)c(c3c(n2)C(=Cc4ccco4)CCC3)C(=
    O)N5CCN(CC5)C(=O)c6ccccn6; c1ccc2c(c1)c(
    c3c(n2)/C(=C/c4ccco4)/CCC3)C(=O)N5CCN(CC
    5)C(=O)c6ccccn6; O=C(N1CCN(CC1)C(=O)c2c3
    CCCC(=Cc4occc4)c3nc5ccccc25)c6ccccn6; O=
    C(N1CCN(CC1)C(=O)c2c3CCC\C(=C/c4occc4)c3
    nc5ccccc25)c6ccccn6    		 [4-[[(4~{E})-4-(furan-2-ylmethylidene)-2,3-dihydro-1~{H}-acridin-9-yl]carbonyl]piperazin-1-yl]-pyridin-2-yl-methanone
    38953
    U4P
    CHEMBL3250647
    ZINC000006490943    		 4 C9 H12 N2 O5 InChI=1S/C9H12N2O5/c1-4-6
    (13)7(14)8(16-4)11-3-2-5(
    12)10-9(11)15/h2-4,6-8,13
    -14H,1H3,(H,10,12,15)/t4-
    ,6-,7-,8-/m1/s1;
    WUBAOANSQGKRHF-XVFCMESISA-N    		 CC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O; C[C@H]1
    O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O;
    C[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2
    =O; O=C1NC(=O)C=CN1C2C(C(C(O2)C)O)O; C[C
    @@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2
    =O)O)O    		 5'-deoxyuridine
    38954
    U4Q
    ZINC000238638298    		 2 C7 H4 F N O4 InChI=1S/C7H4FNO4/c8-4-2-
    9-5(7(12)13)1-3(4)6(10)11
    /h1-2H,(H,10,11)(H,12,13);
    YMTWJDCPCBQOIJ-UHFFFAOYSA-N    		 c1c(c(cnc1C(=O)O)F)C(=O)O; OC(=O)c1cc(C(
    O)=O)c(F)cn1    		 5-fluoranylpyridine-2,4-dicarboxylic acid
    38955
    U4R    		 2 C4 H9 O4 P InChI=1S/C4H9O4P/c1-2-3-4
    -8-9(5,6)7/h2-3H,4H2,1H3,
    (H2,5,6,7)/b3-2+;
    KCUTZTDKOSEILP-NSCUHMNNSA-N    		 CC=CCOP(=O)(O)O; O=P(O)(O)OC\C=C\C; C/C=
    C/CO[P](O)(O)=O; C/C=C/COP(=O)(O)O; CC=C
    CO[P](O)(O)=O    		 (2E)-but-2-en-1-yl dihydrogen phosphate
    38956
    U4S
    ZINC000058649356    		 1 C13 H19 N3 O5 InChI=1S/C13H19N3O5/c17-9
    -3-6-16(13(20)14-9)12-11(
    19)10(18)8(21-12)7-15-4-1
    -2-5-15/h3,6,8,10-12,18-1
    9H,1-2,4-5,7H2,(H,14,17,2
    0)/t8-,10-,11+,12+/m0/s1;
    RPODXOXNOBCNGM-OHBODLIOSA-N    		 O[CH]1[CH](O)[CH](O[CH]1CN2CCCC2)N3C=CC(
    =O)NC3=O; O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)
    CN3CCCC3; C1CCN(C1)CC2C(C(C(O2)N3C=CC(=O
    )NC3=O)O)O; C1CCN(C1)C[C@H]2[C@@H]([C@H]
    ([C@@H](O2)N3C=CC(=O)NC3=O)O)O; O[C@@H]1
    [C@@H](O)[C@@H](O[C@H]1CN2CCCC2)N3C=CC(=
    O)NC3=O    		 1-(5-deoxy-5-pyrrolidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
    38957
    U4T
    CHEMBL1421818
    ZINC000000069806    		 2 C13 H10 O2 S InChI=1S/C13H10O2S/c14-13
    (15)11-7-9-6-5-8-3-1-2-4-
    10(8)12(9)16-11/h1-4,7H,5
    -6H2,(H,14,15);
    IGBRCZHGFVMFCR-UHFFFAOYSA-N    		 c1ccc-2c(c1)CCc3c2sc(c3)C(=O)O; OC(=O)c1
    sc2c(CCc3ccccc23)c1    		 4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid;
    4,5-Dihydronaphtho[1,2-b]thiophene-2-carboxylic acid;
    4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
    38958
    U4U    		 3 C23 H22 Cl F N2 O3 InChI=1S/C23H22ClFN2O3/c1
    -3-14-10-15-11-26-8-9-27(
    19(29)4-2)12-16(26)13-30-
    23(15)22(25)20(14)21-17(2
    4)6-5-7-18(21)28/h1,5-7,1
    0,16,28H,4,8-9,11-13H2,2H
    3/t16-/m1/s1;
    OMTNYVPXTAMVCY-MRXNPFEDSA-N    		 CCC(=O)N1CCN2Cc3cc(c(c(c3OC[C@H]2C1)F)c4
    c(cccc4Cl)O)C#C; CCC(=O)N1CCN2Cc3cc(C#C)
    c(c(F)c3OC[C@H]2C1)c4c(O)cccc4Cl; Oc1ccc
    c(Cl)c1c1c(C#C)cc2CN3CCN(CC3COc2c1F)C(=O
    )CC; CCC(=O)N1CCN2Cc3cc(c(c(c3OCC2C1)F)c
    4c(cccc4Cl)O)C#C; CCC(=O)N1CCN2Cc3cc(C#C
    )c(c(F)c3OC[CH]2C1)c4c(O)cccc4Cl    		 1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one
    38959
    U4V
    CHEMBL4636750    		 1 C19 H23 N7 O6 S InChI=1S/C19H23N7O6S/c1-1
    1-8-25(19(29)22-18(11)28)
    17-6-15(16(10-27)32-17)26
    -9-13(23-24-26)7-21-12-2-
    4-14(5-3-12)33(20,30)31/h
    2-5,8-9,15-17,21,27H,6-7,
    10H2,1H3,(H2,20,30,31)(H,
    22,28,29)/t15-,16+,17+/m0
    /s1;
    JHJCKCYGIJXIQG-GVDBMIGSSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)n3cc(nn3)
    CNc4ccc(cc4)S(=O)(=O)N; CC1=CN([CH]2C[CH
    ]([CH](CO)O2)n3cc(CNc4ccc(cc4)[S](N)(=O)
    =O)nn3)C(=O)NC1=O; CC1=CN([C@H]2C[C@@H](
    [C@@H](CO)O2)n3cc(CNc4ccc(cc4)[S](N)(=O)
    =O)nn3)C(=O)NC1=O; c1(S(=O)(=O)N)ccc(cc1
    )NCc4nnn(C3CC(N2C=C(C(=O)NC2=O)C)OC3CO)c
    4; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H]
    (O2)CO)n3cc(nn3)CNc4ccc(cc4)S(=O)(=O)N    		 3'-deoxy-3'-(4-{[(4-sulfamoylphenyl)amino]methyl}-1H-1,2,3-triazol-1-yl)thymidine
    38960
    U4W
    CHEMBL3805123    		 1 C32 H36 F2 N6 O2 InChI=1S/C32H36F2N6O2/c1-
    39-10-12-40(13-11-39)25-5
    -8-27(30(19-25)35-24-3-6-
    26(41)7-4-24)32(42)36-31-
    28-17-20(2-9-29(28)37-38-
    31)14-21-15-22(33)18-23(3
    4)16-21/h2,5,8-9,15-19,24
    ,26,35,41H,3-4,6-7,10-14H
    2,1H3,(H2,36,37,38,42)/t2
    4-,26-;
    COPINYWCESNOFK-YOCNBXQISA-N    		 CN1CCN(CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5c
    c(F)cc(F)c5)cc34)c(N[CH]6CC[CH](O)CC6)c2
    ; CN1CCN(CC1)c2ccc(c(c2)NC3CCC(CC3)O)C(=
    O)Nc4c5cc(ccc5[nH]n4)Cc6cc(cc(c6)F)F; CN
    1CCN(CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(
    F)cc(F)c5)cc34)c(N[C@H]6CC[C@H](O)CC6)c2    		 N-[5-(3,5-DIFLUOROBENZYL)-1H-INDAZOL-3-YL]-2-[(4-HYDROXYCYCLOHEXYL)AMINO]-4-(4-METHYLPIPERAZIN-1-YL) BENZAMIDE
    38961
    U4X
    CHEMBL3354023
    ZINC000299825006    		 1 C26 H33 N O5 InChI=1S/C26H33NO5/c28-16
    -23-25(30)26(31)24(29)15-
    27(23)12-6-1-7-13-32-17-1
    9-14-18-8-2-3-9-20(18)22-
    11-5-4-10-21(19)22/h2-5,8
    -11,14,23-26,28-31H,1,6-7
    ,12-13,15-17H2/t23-,24+,2
    5-,26-/m1/s1;
    ULWVXKHMHFFLQL-XDZVQPMWSA-N    		 c1ccc2c(c1)cc(c3c2cccc3)COCCCCCN4C[C@@H]
    ([C@H]([C@@H]([C@H]4CO)O)O)O; c1ccc2c(c1
    )cc(c3c2cccc3)COCCCCCN4CC(C(C(C4CO)O)O)O
    ; OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1
    CCCCCOCc2cc3ccccc3c4ccccc24; OC[CH]1[CH]
    (O)[CH](O)[CH](O)CN1CCCCCOCc2cc3ccccc3c4
    ccccc24    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol
    38962
    U4Y    		 3 C23 H28 N6 O7 S InChI=1S/C23H28N6O7S/c24-
    20-17-21(26-10-25-20)29(1
    1-27-17)22-19(33)18(32)15
    (36-22)9-37-8-7-14(23(34)
    35)28-16(31)6-3-12-1-4-13
    (30)5-2-12/h1-6,10-15,18-
    19,22,30,32-33H,7-9H2,(H,
    28,31)(H,34,35)(H2,24,25,
    26)/b6-3+/t12-,13?,14-,15
    +,18+,19+,22+/m0/s1;
    MCKGCHUZDZFSOU-PDOWKVAKSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CSCC[C@@H](C(=O)O)NC(=O)/C=C/C4C=
    CC(C=C4)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[
    CH](CSCC[CH](NC(=O)C=C[CH]4C=C[CH](O)C=C
    4)C(O)=O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)
    [C@@H]3O[C@H](CSCC[C@H](NC(=O)/C=C/[C@@H
    ]4C=C[C@@H](O)C=C4)C(O)=O)[C@@H](O)[C@H]
    3O; c1(N)ncnc2c1ncn2C4OC(CSCCC(NC(=O)[C@
    H]=[C@H]C3C=CC(C=C3)O)C(O)=O)C(C4O)O; c1
    nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)
    NC(=O)C=CC4C=CC(C=C4)O)O)O)N    		 (2S)-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)-2-{[(2E)-3-(cis-4-hydroxycyclohexa-2,5-dien-1-yl)prop-2-enoyl]amino}butanoic acid
    38963
    U4Z
    ZINC000008219952    		 35 C40 H56 InChI=1S/C40H56/c1-32(2)1
    8-13-21-35(5)24-15-26-36(
    6)25-14-22-33(3)19-11-12-
    20-34(4)23-16-27-37(7)29-
    30-39-38(8)28-17-31-40(39
    ,9)10/h11-12,14-16,18-20,
    22-27,29-30H,13,17,21,28,
    31H2,1-10H3/b12-11+,22-14
    +,23-16+,26-15+,30-29+,33
    -19+,34-20+,35-24+,36-25+
    ,37-27+;
    HRQKOYFGHJYEFS-BXOLYSJBSA-N    		 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C
    )C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C; CC1=C(
    C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\
    C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)
    /C; CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=C
    C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C; CC(C
    )=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C
    =C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C    		 gamma-Carotene;
    2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,3-trimethyl-cyclohexene
    38964
    U50    		 1 C23 H29 Cl2 N7 O2 InChI=1S/C23H29Cl2N7O2/c1
    -6-18(33)32-10-12(11-32)2
    7-22(34)19-20(25)28-17(31
    (19)5)9-26-21-13-7-14(23(
    2,3)4)15(24)8-16(13)29-30
    -21/h7-8,12H,6,9-11H2,1-5
    H3,(H,27,34)(H2,26,29,30);
    KYVZFSAQOGDINA-UHFFFAOYSA-N    		 CCC(=O)N1CC(C1)NC(=O)c2n(C)c(CNc3n[nH]c4
    cc(Cl)c(cc34)C(C)(C)C)nc2Cl; CCC(=O)N1CC
    (C1)NC(=O)c1c(Cl)nc(CNc2n[NH]c3cc(Cl)c(c
    c32)C(C)(C)C)n1C; CCC(=O)N1CC(C1)NC(=O)c
    2c(nc(n2C)CNc3c4cc(c(cc4[nH]n3)Cl)C(C)(C
    )C)Cl    		 2-{[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl}-4-chloro-1-methyl-N-(1-propanoylazetidin-3-yl)-1H-imidazole-5-carboxamide
    38965
    U51
    DB08675
    ZINC000049872120    		 6 C20 H32 N2 O2 InChI=1S/C20H32N2O2/c1-2-
    3-4-5-6-9-12-16-17(19-15-
    18(16)21-22-19)13-10-7-8-
    11-14-20(23)24/h7,9-10,12
    ,16-19H,2-6,8,11,13-15H2,
    1H3,(H,23,24)/b10-7-,12-9
    +/t16-,17-,18-,19+/m1/s1;
    SRIZDZJPKIYUPZ-IDUFWMFESA-N    		 O=C(O)CCC/C=C\CC2C1N=NC(C1)C2/C=C/CCCCCC
    ; CCCCCCC=C[CH]1[CH]2C[CH](N=N2)[CH]1CC=
    CCCCC(O)=O; CCCCCC/C=C/[C@H]1[C@H]2C[C@@
    H]([C@@H]1CC=CCCCC(=O)O)N=N2; CCCCCCC=CC
    1C2CC(C1CC=CCCCC(=O)O)N=N2; CCCCCC\C=C\[
    C@H]1[C@H]2C[C@H](N=N2)[C@@H]1C\C=C/CCCC
    (O)=O    		 (5Z)-7-{(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl}hept-5-enoic acid;
    9,11-AZOPROSTA-5Z,13E-DIEN-1-OIC ACID;
    U-51605
    38966
    U52
    CHEMBL4640049    		 19 C24 H29 Cl N6 O3 InChI=1S/C24H29ClN6O3/c1-
    14-7-15(2)12-31(11-14)24-
    27-10-18(25)22(29-24)28-1
    7-5-6-19-16(8-17)9-20(23(
    33)30(19)4)34-13-21(32)26
    -3/h5-6,8-10,14-15H,7,11-
    13H2,1-4H3,(H,26,32)(H,27
    ,28,29)/t14-,15+;
    GXTJETQFYHZHNB-GASCZTMLSA-N    		 CC1CC(CN(C1)c2ncc(c(n2)Nc3ccc4c(c3)C=C(C
    (=O)N4C)OCC(=O)NC)Cl)C; CNC(=O)COC1=Cc2c
    c(Nc3nc(ncc3Cl)N4C[CH](C)C[CH](C)C4)ccc2
    N(C)C1=O; C[C@@H]1C[C@@H](CN(C1)c2ncc(c(
    n2)Nc3ccc4c(c3)C=C(C(=O)N4C)OCC(=O)NC)Cl
    )C; CNC(=O)COC1=Cc2cc(Nc3nc(ncc3Cl)N4C[C
    @@H](C)C[C@@H](C)C4)ccc2N(C)C1=O    		 2-[6-[[5-chloranyl-2-[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxidanylidene-quinolin-3-yl]oxy-~{N}-methyl-ethanamide
    38967
    U53
    CHEMBL2036502
    ZINC000084738748    		 3 C16 H16 N2 O3 S InChI=1S/C16H16N2O3S/c1-3
    -21-16(19)13-10-18-14-6-5
    -11(20-2)9-12(14)15(13)22
    -8-4-7-17/h5-6,9-10H,3-4,
    8H2,1-2H3;
    TZDUQSHGGUOAJU-UHFFFAOYSA-N    		 CCOC(=O)c1cnc2ccc(OC)cc2c1SCCC#N; CCOC(=
    O)c1cnc2ccc(cc2c1SCCC#N)OC    		 ethyl 4-(2-cyanoethylsulfanyl)-6-methoxy-quinoline-3-carboxylate
    38968
    U54    		 1 C21 H41 N5 O4 InChI=1S/C21H41N5O4/c22-1
    0-6-5-9-16-14-26(25-24-16
    )12-8-4-2-1-3-7-11-23-18-
    13-19(28)21(30)20(29)17(1
    8)15-27/h14,17-21,23,27-3
    0H,1-13,15,22H2/t17-,18+,
    19-,20+,21+/m0/s1;
    IZNFXKUUDPEZNL-QGLKVJOYSA-N    		 c1c(nnn1CCCCCCCCN[C@@H]2C[C@@H]([C@H]([C
    @@H]([C@H]2CO)O)O)O)CCCCN; c1c(nnn1CCCCC
    CCCNC2CC(C(C(C2CO)O)O)O)CCCCN; NCCCCc1cn
    (CCCCCCCCN[CH]2C[CH](O)[CH](O)[CH](O)[CH
    ]2CO)nn1; NCCCCc1cn(CCCCCCCCN[C@@H]2C[C@
    H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1    		 (1S,2R,3R,4R,5R)-5-[8-[4-(4-azanylbutyl)-1,2,3-triazol-1-yl]octylamino]-4-(hydroxymethyl)cyclohexane-1,2,3-triol
    38969
    U55
    CHEMBL265964
    DB03307
    ZINC000000394592    		 1 C10 H11 N5 O2 S InChI=1S/C10H11N5O2S/c11-
    9-5-10(14-6-13-9)15-7-1-3
    -8(4-2-7)18(12,16)17/h1-6
    H,(H2,12,16,17)(H3,11,13,
    14,15);
    FVFVVRPJERUECT-UHFFFAOYSA-N    		 Nc1cc(Nc2ccc(cc2)[S](N)(=O)=O)ncn1; O=S(
    =O)(N)c2ccc(Nc1ncnc(N)c1)cc2; c1cc(ccc1N
    c2cc(ncn2)N)S(=O)(=O)N    		 4-[(6-AMINO-4-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE
    38970
    U56    		 3 C9 H13 N3 O6 InChI=1S/C9H13N3O6/c13-3-
    4-6(14)7(15)8(18-4)12-2-1
    -5(11-17)10-9(12)16/h1-2,
    4,6-8,13-15,17H,3H2,(H,10
    ,11,16)/t4-,6-,7-,8-/m1/s
    1;
    XCUAIINAJCDIPM-XVFCMESISA-N    		 C1=CN(C(=O)N=C1NO)C2C(C(C(O2)CO)O)O; OC[
    CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)NO
    ; OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC
    (=NC2=O)NO; ONC1=NC(=O)N(C=C1)C1OC(CO)C(
    O)C1O; C1=CN(C(=O)N=C1NO)[C@H]2[C@@H]([C
    @@H]([C@H](O2)CO)O)O    		 N-hydroxycytidine
    38971
    U57
    CHEMBL4594258    		 8 C14 H20 F N5 O InChI=1S/C14H20FN5O/c1-3-
    4-5-14(2,8-21)20-12-11-10
    (18-13(16)19-12)6-9(15)7-
    17-11/h6-7,21H,3-5,8H2,1-
    2H3,(H3,16,18,19,20)/t14-
    /m1/s1;
    HTCJUBZBSJQWBW-CQSZACIVSA-N    		 CCCC[C@](C)(CO)Nc1c2c(cc(cn2)F)nc(n1)N;
    CCCCC(C)(CO)Nc1c2c(cc(cn2)F)nc(n1)N; C(C
    C)CC(CO)(C)Nc2c1c(cc(cn1)F)nc(n2)N; CCCC
    [C](C)(CO)Nc1nc(N)nc2cc(F)cnc12; CCCC[C@
    ](C)(CO)Nc1nc(N)nc2cc(F)cnc12    		 (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol
    38972
    U58
    ZINC000000129576    		 1 C11 H10 N2 O2 S InChI=1S/C11H10N2O2S/c14-
    10(15)5-6-16-11-8-3-1-2-4
    -9(8)12-7-13-11/h1-4,7H,5
    -6H2,(H,14,15);
    WQTFNWOAHQIRIR-UHFFFAOYSA-N    		 OC(=O)CCSc1ncnc2ccccc12; c1ccc2c(c1)c(nc
    n2)SCCC(=O)O    		 3-(quinazolin-4-ylsulfanyl)propanoic acid;
    3-quinazolin-4-ylsulfanylpropanoic acid;
    3-(Quinazolin-4-ylthio)propanoic acid;
    3-quinazolin-4-ylthiopropanoic acid;
    3-(4-quinazolinylsulfanyl)propanoic acid
    38973
    U59    		 1 C25 H25 F N4 O4 S InChI=1S/C25H25FN4O4S/c1-
    29-13-22(21-12-18(35(2,32
    )33)6-8-24(21)34-15-16-3-
    4-16)20-11-17(5-7-19(20)2
    5(29)31)23-14-30(10-9-26)
    28-27-23/h5-8,11-14,16H,3
    -4,9-10,15H2,1-2H3;
    HMQNRXOXMRPDAO-UHFFFAOYSA-N    		 FCCn1cc(nn1)c1ccc2C(=O)N(C)C=C(c3cc(ccc3
    OCC3CC3)S(C)(=O)=O)c2c1; CN1C=C(c2cc(ccc
    2OCC3CC3)[S](C)(=O)=O)c4cc(ccc4C1=O)c5cn
    (CCF)nn5; CN1C=C(c2cc(ccc2C1=O)c3cn(nn3)
    CCF)c4cc(ccc4OCC5CC5)S(=O)(=O)C    		 (4P,6P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-2-methylisoquinolin-1(2H)-one
    38974
    U5A    		 6 C10 H17 N7 O2 InChI=1S/C10H17N7O2/c11-7
    -15-6-5(4-19-9(13)18)14-8
    (12)17-3-1-2-10(6,17)16-7
    /h5-6H,1-4H2,(H2,12,14)(H
    2,13,18)(H3,11,15,16)/t5-
    ,6-,10+/m0/s1;
    WSPXQONARWJOKG-JFWOZONXSA-N    		 C1CC23C(C(NC(=N)N2C1)COC(=O)N)NC(=N)N3;
    NC(=O)OCC2C1C3(N/C(N1)=N)N(/C(N2)=N)CCC3
    ; [H]/N=C\1/N[C@H]2[C@@H](N/C(=N/[H])/N3
    [C@]2(N1)CCC3)COC(=O)N; NC(=O)OC[C@@H]1N
    C(=N)N2CCC[C@@]23NC(=N)N[C@@H]13; NC(=O)
    OC[CH]1NC(=N)N2CCC[C]23NC(=N)N[CH]13    		 [(2Z,3aS,4R,6Z,10aR)-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
    38975
    U5B
    ZINC000003315933    		 1 C14 H12 O2 S InChI=1S/C14H12O2S/c15-13
    (16)8-17-12-7-6-10-5-4-9-
    2-1-3-11(12)14(9)10/h1-3,
    6-7H,4-5,8H2,(H,15,16);
    ILIYQPKGPUGGBV-UHFFFAOYSA-N    		 c1cc2c3c(ccc(c3c1)SCC(=O)O)CC2; OC(=O)CS
    c1ccc2CCc3cccc1c23    		 2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)ethanoic acid;
    (Acenaphthen-5-ylsulfanyl)-acetic acid
    38976
    U5C    		 6 C5 H8 O6 InChI=1S/C5H8O6/c6-3(7)1-
    2-5(10,11)4(8)9/h10-11H,1
    -2H2,(H,6,7)(H,8,9);
    FFGNAYMZNXXDAW-UHFFFAOYSA-N    		 OC(=O)CCC(O)(O)C(O)=O; C(CC(C(=O)O)(O)O)
    C(=O)O    		 2,2-bis(oxidanyl)pentanedioic acid;
    2,2-dihydroxyglutarate;
    2,2-dihydroxypentanedioic acid
    38977
    U5D    		 1 C23 H20 N2 O4 InChI=1S/C23H20N2O4/c1-13
    -16(22(28)21-18(26)9-6-10
    -19(21)27)11-12-17-20(13)
    23(29)25(14(2)24-17)15-7-
    4-3-5-8-15/h3-5,7-8,11-12
    ,26H,6,9-10H2,1-2H3;
    LROAFDKZXGZQJQ-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=N2)C)c3ccccc3)C(=O)
    C4=C(CCCC4=O)O; CC1=Nc2ccc(c(C)c2C(=O)N1
    c3ccccc3)C(=O)C4=C(O)CCCC4=O    		 2,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one
    38978
    U5E
    CHEMBL1560359
    ZINC000001405579    		 1 C14 H13 N O S InChI=1S/C14H13NOS/c1-15-
    14(16)12-8-10-7-6-9-4-2-3
    -5-11(9)13(10)17-12/h2-5,
    8H,6-7H2,1H3,(H,15,16);
    ADOUOUVBTDMDIV-UHFFFAOYSA-N    		 CNC(=O)c1cc2c(s1)-c3ccccc3CC2; CNC(=O)c1
    sc2c(CCc3ccccc23)c1    		 N-methyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide;
    ~{N}-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide;
    N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide;
    N-Methyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxamide;
    N-methyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide;
    N-methyl-4H,5H-naphtho[1,2-b]thiophene-2-carboxamide
    38979
    U5F    		 3 C9 H17 N2 O21 P5 InChI=1S/C9H17N2O21P5/c12
    -5-1-2-11(9(15)10-5)8-7(1
    4)6(13)4(28-8)3-27-34(19,
    20)30-36(23,24)32-37(25,2
    6)31-35(21,22)29-33(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H,19,20)(H,21,22)(H,23,
    24)(H,25,26)(H,10,12,15)(
    H2,16,17,18)/t4-,6-,7-,8-
    /m1/s1;
    SPOOSPLWWBIUFN-XVFCMESISA-N    		 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P]
    (O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=
    O)N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)[C@H
    ]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O
    )(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O; C1
    =CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=
    O)(O)OP(=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[P](O)(=O)O[P](
    O)(O)=O)N2C=CC(=O)NC2=O; C1(OC(C(C1O)O)C
    OP(=O)(O)OP(=O)(O)OP(O)(=O)OP(OP(=O)(O)O
    )(O)=O)N2C(NC(=O)C=C2)=O    		 5'-O-[(R)-hydroxy{[(S)-hydroxy{[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine
    38980
    U5G
    CHEMBL3542332
    ZINC000053500066    		 11 C27 H47 N5 O5 InChI=1S/C27H47N5O5/c1-25
    (2,3)20(30-24(37)31-26(4,
    5)6)23(36)32-13-15-17(27(
    15,7)8)18(32)22(35)29-16(
    19(33)21(28)34)12-14-10-9
    -11-14/h14-20,33H,9-13H2,
    1-8H3,(H2,28,34)(H,29,35)
    (H2,30,31,37)/t15-,16-,17
    -,18-,19+,20+/m0/s1;
    FEBWCINGHXXUCV-GFLQDLJJSA-N    		 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H
    ]([C@H]1C(=O)N[C@@H](CC3CCC3)[C@@H](O)C(
    N)=O)C2(C)C)C(C)(C)C; CC1(C2C1C(N(C2)C(=
    O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3
    CCC3)C(C(=O)N)O)C; CC1([C@@H]2[C@H]1[C@H
    ](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C
    )C)C(=O)N[C@@H](CC3CCC3)[C@H](C(=O)N)O)C
    ; C(=O)(NC(C)(C)C)NC(C(C)(C)C)C(N1CC3C(C
    1C(=O)NC(CC2CCC2)C(O)C(=O)N)C3(C)C)=O; C
    C(C)(C)NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH
    ]1C(=O)N[CH](CC3CCC3)[CH](O)C(N)=O)C2(C)
    C)C(C)(C)C    		 boceprevir (bound form);
    (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
    38981
    U5H
    CHEMBL578211
    ZINC000000402766    		 1 C10 H12 N2 O InChI=1S/C10H12N2O/c1-12-
    9(4-5-10(12)13)8-3-2-6-11
    -7-8/h2-3,6-7,9H,4-5H2,1H
    3/t9-/m0/s1;
    UIKROCXWUNQSPJ-VIFPVBQESA-N    		 CN1[C@@H](CCC1=O)c2cccnc2; CN1C(CCC1=O)c
    2cccnc2; CN1[CH](CCC1=O)c2cccnc2    		 (5~{S})-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one
    38982
    U5I    		 2 C52 H48 N4 O8 InChI=1S/C52H48N4O8/c57-5
    1(58)39-27-37(43-17-19-53
    -47-13-5-3-11-45(43)47)29
    -41(31-39)55-33-35-9-1-7-
    15-49(35)63-25-23-61-21-2
    2-62-24-26-64-50-16-8-2-1
    0-36(50)34-56-42-30-38(28
    -40(32-42)52(59)60)44-18-
    20-54-48-14-6-4-12-46(44)
    48/h1-11,13,15-20,27-32,5
    5-56H,12,14,21-26,33-34H2
    ,(H,57,58)(H,59,60);
    HMVKKXGOYRZLAI-UHFFFAOYSA-N    		 c1ccc(c(c1)CNc2cc(cc(c2)C(=O)O)c3ccnc4c3
    cccc4)OCCOCCOCCOc5ccccc5CNc6cc(cc(c6)C(=
    O)O)c7ccnc8c7CC=CC8; OC(=O)c1cc(NCc2cccc
    c2OCCOCCOCCOc3ccccc3CNc4cc(cc(c4)c5ccnc6
    ccccc56)C(O)=O)cc(c1)c7ccnc8CC=CCc78; O=
    C(O)c1cc(cc(c1)NCc1ccccc1OCCOCCOCCOc1ccc
    cc1CNc1cc(cc(c1)c1ccnc2CC=CCc12)C(=O)O)c
    1ccnc2ccccc21    		 (5M)-3-[({2-[2-(2-{2-[2-({[(5M)-3-carboxy-5-(5,8-dihydroquinolin-4-yl)phenyl]amino}methyl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}methyl)amino]-5-(quinolin-4-yl)benzoic acid
    38983
    U5J    		 1 C13 H17 Hg N O6 InChI=1S/C13H16NO5.Hg.H2O
    /c1-9(18-2)7-14-13(17)10-
    5-3-4-6-11(10)19-8-12(15)
    16;;/h3-6,9H,1,7-8H2,2H3,
    (H,14,17)(H,15,16);;1H2/q
    ;+1;/p-1/t9-;;/m0../s1;
    HQRSUIDICNOLPX-WWPIYYJJSA-M    		 CO[C@H](CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O;
    CO[CH](CNC(=O)c1ccccc1OCC(O)=O)C[Hg]O; c
    1cc(C(=O)NCC(C[Hg]O)OC)c(cc1)OCC(O)=O; C
    OC(CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O; CO[C@
    H](CNC(=O)c1ccccc1OCC(O)=O)C[Hg]O    		 [(2R)-3-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-2-methoxypropyl](hydroxy)mercury
    38984
    U5L    		 6 C26 H32 O4 InChI=1S/C26H32O4/c1-15-8
    -11-20(17-9-10-17)23(22(1
    5)24(25(27)28)30-26(3,4)5
    )19-12-13-21-18(16(19)2)7
    -6-14-29-21/h8,11-13,17,2
    4H,6-7,9-10,14H2,1-5H3,(H
    ,27,28)/t24-/m0/s1;
    QBUZBJOJZXBBCS-DEOSSOPVSA-N    		 Cc1ccc(c(c1C(C(=O)O)OC(C)(C)C)c2ccc3c(c2
    C)CCCO3)C4CC4; Cc1ccc(C2CC2)c(c3ccc4OCCC
    c4c3C)c1[CH](OC(C)(C)C)C(O)=O; Cc1ccc(C2
    CC2)c(c3ccc4OCCCc4c3C)c1[C@H](OC(C)(C)C)
    C(O)=O; Cc1ccc(c(c1[C@@H](C(=O)O)OC(C)(C
    )C)c2ccc3c(c2C)CCCO3)C4CC4    		 (2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
    38985
    U5M
    ZINC000584905701    		 0 C10 H14 F N2 O8 P InChI=1S/C10H14FN2O8P/c1-
    4(21-22(17,18)19)8-7(15)6
    (11)9(20-8)13-3-2-5(14)12
    -10(13)16/h2-4,6-9,15H,1H
    3,(H,12,14,16)(H2,17,18,1
    9)/t4-,6+,7-,8+,9+/m0/s1;
    AVNIYVQWHJOOLV-VEMNEOHVSA-N    		 O=C1NC(=O)C=CN1C2OC(C(C2F)O)C(C)OP(=O)(O
    )O; CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)OP
    (=O)(O)O; C[CH](O[P](O)(O)=O)[CH]1O[CH](
    [CH](F)[CH]1O)N2C=CC(=O)NC2=O; C[C@H](O[
    P](O)(O)=O)[C@H]1O[C@H]([C@H](F)[C@@H]1O
    )N2C=CC(=O)NC2=O; C[C@@H]([C@@H]1[C@H]([
    C@H]([C@@H](O1)N2C=CC(=O)NC2=O)F)O)OP(=O
    )(O)O    		 1-(2,6-dideoxy-2-fluoro-5-O-phosphono-alpha-L-talofuranosyl)pyrimidine-2,4(1H,3H)-dione
    38986
    U5N
    ZINC000001596396    		 1 C5 H6 O2 InChI=1S/C5H6O2/c1-4-2-3-
    5(6)7-4/h2-4H,1H3/t4-/m1/
    s1;
    BGLUXFNVVSVEET-SCSAIBSYSA-N    		 C[C@H]1OC(=O)C=C1; C[C@@H]1C=CC(=O)O1; C
    [CH]1OC(=O)C=C1; CC1C=CC(=O)O1    		 (2~{R})-2-methyl-2~{H}-furan-5-one
    38987
    U5O    		 2 C5 H11 O4 P InChI=1S/C5H11O4P/c1-3-5(
    2)4-9-10(6,7)8/h3H,4H2,1-
    2H3,(H2,6,7,8)/b5-3+;
    LEHUQIAIMZSVST-HWKANZROSA-N    		 O=P(O)(O)OCC(\C)=C\C; C/C=C(C)/CO[P](O)(
    O)=O; CC=C(C)COP(=O)(O)O; C/C=C(\C)/COP(
    =O)(O)O; CC=C(C)CO[P](O)(O)=O    		 (2E)-2-methylbut-2-en-1-yl dihydrogen phosphate
    38988
    U5P
    CHEMBL214393
    DB03685
    ZINC000002123545    		 315 C9 H13 N2 O9 P InChI=1S/C9H13N2O9P/c12-5
    -1-2-11(9(15)10-5)8-7(14)
    6(13)4(20-8)3-19-21(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H,10,12,15)(H2,16,17,18
    )/t4-,6-,7-,8-/m1/s1;
    DJJCXFVJDGTHFX-XVFCMESISA-N    		 O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)
    O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O
    )N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)[C@H]
    2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O;
    C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O
    )O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[
    P](O)(O)=O)N2C=CC(=O)NC2=O    		 URIDINE-5'-MONOPHOSPHATE
    38989
    U5Q    		 2 C17 H13 N O3 InChI=1S/C17H13NO3/c1-10-
    4-6-14-12(3-2-8-18-14)16(
    10)11-5-7-15(19)13(9-11)1
    7(20)21/h2-9,19H,1H3,(H,2
    0,21);
    BPSYEVVQJDPPAQ-UHFFFAOYSA-N    		 Cc1ccc2c(c1c3ccc(c(c3)C(=O)O)O)cccn2; O=
    C(O)c1cc(ccc1O)c1c(C)ccc2ncccc12; Cc1ccc
    2ncccc2c1c3ccc(O)c(c3)C(O)=O    		 (5P)-2-hydroxy-5-(6-methylquinolin-5-yl)benzoic acid
    38990
    U5R
    ZINC000584905700    		 0 C10 H14 F N2 O8 P InChI=1S/C10H14FN2O8P/c1-
    4(21-22(17,18)19)8-7(15)6
    (11)9(20-8)13-3-2-5(14)12
    -10(13)16/h2-4,6-9,15H,1H
    3,(H,12,14,16)(H2,17,18,1
    9)/t4-,6-,7+,8-,9-/m1/s1;
    AVNIYVQWHJOOLV-DDIGBBAMSA-N    		 C[C@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=
    CC(=O)NC2=O)F)O)OP(=O)(O)O; CC(C1C(C(C(O
    1)N2C=CC(=O)NC2=O)F)O)OP(=O)(O)O; C[C@@H
    ](O[P](O)(O)=O)[C@H]1O[C@H]([C@H](F)[C@@
    H]1O)N2C=CC(=O)NC2=O; C[CH](O[P](O)(O)=O
    )[CH]1O[CH]([CH](F)[CH]1O)N2C=CC(=O)NC2=
    O; O=C1NC(=O)C=CN1C2OC(C(C2F)O)C(C)OP(O)
    (O)=O    		 1-(2,6-dideoxy-2-fluoro-5-O-phosphono-beta-D-allofuranosyl)pyrimidine-2,4(1H,3H)-dione
    38991
    U5S    		 6 C25 H27 F O4 InChI=1S/C25H27FO4/c1-13-
    5-10-18(15-6-7-15)22(21(1
    3)24(25(27)28)30-16-8-9-1
    6)19-12-20(26)23-17(14(19
    )2)4-3-11-29-23/h5,10,12,
    15-16,24H,3-4,6-9,11H2,1-
    2H3,(H,27,28)/t24-/m0/s1;
    TZYJXTQEMZMKAV-DEOSSOPVSA-N    		 Cc1ccc(C2CC2)c(c3cc(F)c4OCCCc4c3C)c1[C@H
    ](OC5CC5)C(O)=O; Cc1ccc(c(c1C(C(=O)O)OC2
    CC2)c3cc(c4c(c3C)CCCO4)F)C5CC5; Cc1ccc(C
    2CC2)c(c3cc(F)c4OCCCc4c3C)c1[CH](OC5CC5)
    C(O)=O; Cc1ccc(c(c1[C@@H](C(=O)O)OC2CC2)
    c3cc(c4c(c3C)CCCO4)F)C5CC5    		 (2~{S})-2-[3-cyclopropyl-2-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid
    38992
    U5T
    ZINC000098053912    		 1 C16 H15 N3 O2 InChI=1S/C16H15N3O2/c1-10
    -4-5-13(6-11(10)2)15-18-1
    4(16(20)21-15)7-12-8-17-1
    9(3)9-12/h4-9H,1-3H3/b14-
    7+;
    BNKZAUBGRRNYQS-VGOFMYFVSA-N    		 Cc1ccc(cc1C)C2=NC(=Cc3cnn(c3)C)C(=O)O2;
    Cc1ccc(cc1C)C2=N/C(=C/c3cnn(c3)C)/C(=O)O
    2; Cn1cc(cn1)C=C2N=C(OC2=O)c3ccc(C)c(C)c
    3; Cn1cc(cn1)\C=C/2N=C(OC/2=O)c3ccc(C)c(
    C)c3    		 (4~{E})-2-(3,4-dimethylphenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
    38993
    U5U    		 2 C15 H15 N4 Pd S InChI=1S/C15H16N4S.Pd/c1-
    19(2)15(20)18-17-14(12-8-
    4-3-5-9-12)13-10-6-7-11-1
    6-13;/h3-11H,1-2H3,(H,18,
    20);/q;+1/p-1/b17-14+;;
    KOLIMVKKIDYABX-KLSJZZFUSA-M    		 CN(C)C1=N[N]2=C(C3=CC=CC=[N]3[Pd]2S1)c4c
    cccc4; CN(C)C(=NN=C(c1ccccc1)c2ccccn2)S[
    Pd]    		 ~{N},~{N}-dimethyl-7-phenyl-3-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-palladatricyclo[6.4.0.0^{2,6}]dodeca-1(12),4,6,8,10-pentaen-4-amine
    38994
    U5V
    CHEMBL12892
    ZINC000000161604    		 0 C7 H8 F N InChI=1S/C7H8FN/c8-7-4-2-
    1-3-6(7)5-9/h1-4H,5,9H2;
    LRFWYBZWRQWZIM-UHFFFAOYSA-N    		 NCc1ccccc1F; C(N)c1c(F)cccc1; c1ccc(c(c1
    )CN)F    		 1-(2-fluorophenyl)methanamine
    38995
    U5W
    CHEMBL494338
    ZINC000040955180    		 2 C28 H42 O3 InChI=1S/C28H42O3/c1-19-2
    1(17-22(29)18-24(19)30)9-
    8-20-7-5-13-27(4)23(20)10
    -11-25(27)28(15-16-28)14-
    6-12-26(2,3)31/h8-9,11,22
    -24,29-31H,1,5-7,10,12-18
    H2,2-4H3/b20-8+,21-9-/t22
    -,23+,24+,27+/m1/s1;
    WFPGMTGDYDCQLS-LMQQRSCXSA-N    		 C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=
    C)O)O)/[C@@H]1CC=C2C4(CC4)CCCC(C)(C)O; C
    C12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CC=C2C4(C
    C4)CCCC(C)(C)O; CC(C)(O)CCCC1(CC1)C2=CC[
    C@H]3C(\CCC[C@]23C)=C\C=C/4C[C@@H](O)C[C
    @H](O)C/4=C; CC(C)(O)CCCC1(CC1)C2=CC[CH]
    3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C    		 1,25-Dihydroxy-16-ene-20-cyclopropyl-vitamin D3;
    (1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[1-(4-methyl-4-oxidanyl-pentyl)cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
    38996
    U5X    		 3 C21 H16 Cl N3 InChI=1S/C21H16ClN3/c22-2
    1-19(17-8-4-10-20-18(17)9
    -5-11-23-20)12-16(14-25-2
    1)24-13-15-6-2-1-3-7-15/h
    1-12,14,24H,13H2;
    VRUKNHIWQHOODW-UHFFFAOYSA-N    		 Clc1ncc(NCc2ccccc2)cc1c3cccc4ncccc34; c1
    ccc(cc1)CNc2cc(c(nc2)Cl)c3cccc4c3cccn4;
    Clc1ncc(cc1c1cccc2ncccc12)NCc1ccccc1    		 (5P)-N-benzyl-6-chloro-5-(quinolin-5-yl)pyridin-3-amine
    38997
    U5Y
    CHEMBL5069975    		 28 C39 H39 F N4 O5 InChI=1S/C39H39FN4O5/c40-
    32-13-5-4-11-29(32)25-41-
    38(47)33-23-27-15-18-30(1
    9-16-27)49-31-12-6-8-26(2
    2-31)17-20-36(45)42-34(39
    (48)43-33)24-37(46)44-21-
    7-14-35(44)28-9-2-1-3-10-
    28/h1-6,8-13,15-16,18-19,
    22,33-35H,7,14,17,20-21,2
    3-25H2,(H,41,47)(H,42,45)
    (H,43,48)/t33-,34-,35+/m0
    /s1;
    GSMYFOQUVZHNEZ-PUPDPRJKSA-N    		 c1ccc(cc1)C2CCCN2C(=O)CC3C(=O)NC(Cc4ccc(
    cc4)Oc5cccc(c5)CCC(=O)N3)C(=O)NCc6ccccc6
    F; Fc1ccccc1CNC(=O)[C@@H]2Cc3ccc(Oc4cccc
    (CCC(=O)N[C@@H](CC(=O)N5CCC[C@@H]5c6cccc
    c6)C(=O)N2)c4)cc3; c1ccc(cc1)[C@H]2CCCN2
    C(=O)C[C@H]3C(=O)N[C@@H](Cc4ccc(cc4)Oc5c
    ccc(c5)CCC(=O)N3)C(=O)NCc6ccccc6F; Fc1cc
    ccc1CNC(=O)[CH]2Cc3ccc(Oc4cccc(CCC(=O)N[
    CH](CC(=O)N5CCC[CH]5c6ccccc6)C(=O)N2)c4)
    cc3; C2(CCc1cccc(c1)Oc6ccc(CC(NC(C(N2)CC
    (N4CCCC4c3ccccc3)=O)=O)C(=O)NCc5c(F)cccc
    5)cc6)=O    		 (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide
    38998
    U5Z
    ZINC000000069512    		 2 C7 H8 F N3 S InChI=1S/C7H8FN3S/c8-5-1-
    3-6(4-2-5)10-11-7(9)12/h1
    -4,10H,(H3,9,11,12);
    KQNHAXWTVPXGMP-UHFFFAOYSA-N    		 NC(=S)NNc1ccc(F)cc1; c1cc(ccc1NNC(=S)N)F 1-[(4-fluorophenyl)amino]thiourea
    38999
    U60    		 6 C25 H28 O4 InChI=1S/C25H28O4/c1-14-5
    -10-20(16-6-7-16)23(22(14
    )24(25(26)27)29-17-8-9-17
    )19-11-12-21-18(15(19)2)4
    -3-13-28-21/h5,10-12,16-1
    7,24H,3-4,6-9,13H2,1-2H3,
    (H,26,27)/t24-/m0/s1;
    ZNMXSKRQRZHGAE-DEOSSOPVSA-N    		 Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[C@H](O
    C5CC5)C(O)=O; Cc1ccc(c(c1[C@@H](C(=O)O)O
    C2CC2)c3ccc4c(c3C)CCCO4)C5CC5; Cc1ccc(c(
    c1C(C(=O)O)OC2CC2)c3ccc4c(c3C)CCCO4)C5CC
    5; Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[CH]
    (OC5CC5)C(O)=O    		 (2S)-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-cyclopropyloxy-ethanoic acid
    39000
    U61    		 2 C23 H23 F N6 O4 InChI=1S/C23H23FN6O4/c24-
    16-8-6-15(7-9-16)17-10-29
    (27-25-17)12-19-22(32)21(
    23(33)20(13-31)34-19)30-1
    1-18(26-28-30)14-4-2-1-3-
    5-14/h1-11,19-23,31-33H,1
    2-13H2/t19-,20+,21+,22-,2
    3-/m0/s1;
    SRBNPRKOXDJHBB-NQQQLTFYSA-N    		 OC[C@H]1O[C@@H](Cn2cc(nn2)c3ccc(F)cc3)[C
    @H](O)[C@H]([C@H]1O)n4cc(nn4)c5ccccc5; c
    1c(ccc(c1)F)c2cn(nn2)CC3C(O)C(C(C(O3)CO)
    O)n4cc(nn4)c5ccccc5; c1ccc(cc1)c2cn(nn2)
    C3C(C(OC(C3O)CO)Cn4cc(nn4)c5ccc(cc5)F)O;
    c1ccc(cc1)c2cn(nn2)[C@@H]3[C@H]([C@@H](
    O[C@@H]([C@@H]3O)CO)Cn4cc(nn4)c5ccc(cc5)
    F)O; OC[CH]1O[CH](Cn2cc(nn2)c3ccc(F)cc3)
    [CH](O)[CH]([CH]1O)n4cc(nn4)c5ccccc5    		 2,6-anhydro-1,4-dideoxy-1-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-L-manno-heptitol
    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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