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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
    37801
    TWN
    ZINC000058661241    		 7 C22 H42 O3 InChI=1S/C22H42O3/c1-5-6-
    7-8-9-10-11-12-13-14-21(2
    3)24-16-15-18(2)22-20(4)1
    9(3)17-25-22/h18-20,22H,5
    -17H2,1-4H3/t18-,19-,20-,
    22-/m0/s1;
    TWHGDIVTXKNMOZ-XWUOBKMESA-N    		 CCCCCCCCCCCC(=O)OCC[C@H](C)[C@H]1[C@H]([
    C@H](CO1)C)C; CCCCCCCCCCCC(=O)OCC[C@H](C
    )[C@@H]1OC[C@H](C)[C@@H]1C; CCCCCCCCCCCC
    (=O)OCC[CH](C)[CH]1OC[CH](C)[CH]1C; CCCC
    CCCCCCCC(=O)OCCC(C)C1C(C(CO1)C)C; O=C(OC
    CC(C1OCC(C)C1C)C)CCCCCCCCCCC    		 (3S)-3-[(2S,3S,4R)-3,4-DIMETHYLTETRAHYDROFURAN-2-YL]BUTYL LAURATE
    37802
    TWO
    CHEMBL118903
    ZINC000000392017    		 4 C9 H10 O4 InChI=1S/C9H10O4/c1-12-7-
    4-3-6(9(10)11)5-8(7)13-2/
    h3-5H,1-2H3,(H,10,11);
    DAUAQNGYDSHRET-UHFFFAOYSA-N    		 O=C(O)c1cc(OC)c(OC)cc1; COc1ccc(cc1OC)C(
    O)=O; COc1ccc(cc1OC)C(=O)O    		 3,4-dimethoxybenzoic acid;
    VERATRIC ACID
    37803
    TWP
    CHEMBL3958794    		 1 C16 H14 N2 O2 InChI=1S/C16H14N2O2/c19-1
    6(17-20)14-7-5-12(6-8-14)
    11-18-10-9-13-3-1-2-4-15(
    13)18/h1-10,20H,11H2,(H,1
    7,19);
    SUWMPMSWSJBENV-UHFFFAOYSA-N    		 ONC(=O)c1ccc(Cn2ccc3ccccc23)cc1; c2cc1c(
    cccc1)n2Cc3ccc(C(NO)=O)cc3; c1ccc2c(c1)c
    cn2Cc3ccc(cc3)C(=O)NO    		 N-hydroxy-4-[(1H-indol-1-yl)methyl]benzamide
    37804
    TWQ    		 1 C13 H16 N2 O4 InChI=1S/C13H16N2O4/c1-19
    -11-3-2-6-14(8-11)13-7-10
    (9-16)4-5-12(13)15(17)18/
    h4-5,7,9,11H,2-3,6,8H2,1H
    3/t11-/m0/s1;
    JHMYUPYTCMKREX-NSHDSACASA-N    		 CO[CH]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O; C
    O[C@H]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O; C
    OC1CCCN(C1)c2cc(ccc2N(=O)=O)C=O; CO[C@H]
    1CCCN(C1)c2cc(ccc2N(=O)=O)C=O    		 3-[(3~{S})-3-methoxypiperidin-1-yl]-4-nitro-benzaldehyde
    37805
    TWR
    ZINC000043472240    		 1 C10 H13 F N2 O2 InChI=1S/C10H13FN2O2/c1-1
    3(2)10(14)6-15-7-3-4-9(12
    )8(11)5-7/h3-5H,6,12H2,1-
    2H3;
    VNDZSXJKUDTTMP-UHFFFAOYSA-N    		 CN(C)C(=O)COc1ccc(c(c1)F)N; CN(C)C(=O)CO
    c1ccc(N)c(F)c1    		 2-(4-amino-3-fluorophenoxy)-N,N-dimethylacetamide
    37806
    TWS
    CHEMBL4466930    		 1 C18 H18 N2 O3 InChI=1S/C18H18N2O3/c21-1
    0-9-15-12-20(17-4-2-1-3-1
    6(15)17)11-13-5-7-14(8-6-
    13)18(22)19-23/h1-8,12,21
    ,23H,9-11H2,(H,19,22);
    ACXGELCLQKZFMQ-UHFFFAOYSA-N    		 c1ccc2c(c1)c(cn2Cc3ccc(cc3)C(=O)NO)CCO;
    OCCc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13; c1
    cc(ccc1C(NO)=O)Cn2cc(CCO)c3ccccc23    		 N-hydroxy-4-{[3-(2-hydroxyethyl)-1H-indol-1-yl]methyl}benzamide
    37807
    TWT
    ZINC000006920415    		 0 C22 H46 InChI=1S/C22H46/c1-3-5-7-
    9-11-13-15-17-19-21-22-20
    -18-16-14-12-10-8-6-4-2/h
    3-22H2,1-2H3;
    HOWGUJZVBDQJKV-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCCCCCCC; C(CCCCCCCCCCCCCC
    CCCC)CCC    		 DOCOSANE
    37808
    TWU
    CHEMBL5204196    		 2 C24 H29 Cl N6 O2 InChI=1S/C24H29ClN6O2/c1-
    14-10-17(8-9-33-14)31-20(
    32)11-24(2,30-23(31)26)18
    -4-3-5-19(21(18)25)29-16-
    12-27-22(28-13-16)15-6-7-
    15/h3-5,12-15,17,29H,6-11
    H2,1-2H3,(H2,26,30)/t14-,
    17-,24-/m0/s1;
    RUZADINCVKIRSK-NPALWHDTSA-N    		 C[C@H]1C[C@H](CCO1)N2C(=N)N[C@@](C)(CC2=
    O)c3cccc(Nc4cnc(nc4)C5CC5)c3Cl; CC1CC(CC
    O1)N2C(=O)CC(NC2=N)(C)c3cccc(c3Cl)Nc4cnc
    (nc4)C5CC5; [H]/N=C/1\N[C@](CC(=O)N1[C@H
    ]2CCO[C@H](C2)C)(C)c3cccc(c3Cl)Nc4cnc(nc
    4)C5CC5; Clc1c(Nc2cnc(nc2)C2CC2)cccc1C1(
    C)CC(=O)N(C2CC(C)OCC2)C(=N)N1; C[CH]1C[C
    H](CCO1)N2C(=N)N[C](C)(CC2=O)c3cccc(Nc4c
    nc(nc4)C5CC5)c3Cl    		 (2E,6S)-6-{2-chloro-3-[(2-cyclopropylpyrimidin-5-yl)amino]phenyl}-2-imino-6-methyl-3-[(2S,4S)-2-methyloxan-4-yl]-1,3-diazinan-4-one
    37809
    TWV
    CHEMBL3907295    		 1 C20 H23 N3 O2 InChI=1S/C20H23N3O2/c1-22
    (2)12-11-17-14-23(19-6-4-
    3-5-18(17)19)13-15-7-9-16
    (10-8-15)20(24)21-25/h3-1
    0,14,25H,11-13H2,1-2H3,(H
    ,21,24);
    OQQDAERWKGMJMN-UHFFFAOYSA-N    		 CN(C)CCc1cn(c2c1cccc2)Cc3ccc(cc3)C(=O)NO
    ; CN(C)CCc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc
    13; c3n(Cc1ccc(cc1)C(NO)=O)c2c(cccc2)c3C
    CN(C)C    		 4-({3-[2-(dimethylamino)ethyl]-1H-indol-1-yl}methyl)-N-hydroxybenzamide
    37810
    TWW
    ZINC000028825351    		 2 C8 H13 N O4 S2 InChI=1S/C8H13NO4S2/c1-2-
    13-7(12)8(4-14)9-5(3-15-8
    )6(10)11/h5,9,14H,2-4H2,1
    H3,(H,10,11)/t5-,8+/m0/s1;
    WWPSFKWMXCRWSJ-YLWLKBPMSA-N    		 CCOC(=O)[C]1(CS)N[CH](CS1)C(O)=O; CCOC(=
    O)[C@]1(CS)N[C@@H](CS1)C(O)=O; CCOC(=O)C
    1(NC(CS1)C(=O)O)CS; CCOC(=O)[C@@]1(N[C@@
    H](CS1)C(=O)O)CS    		 (2~{S},4~{R})-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
    37811
    TWX    		 2 C13 H17 N5 O2 InChI=1S/C13H17N5O2/c14-9
    -1-3-11(4-2-9)20-8-10-7-1
    8(17-16-10)12-5-15-6-13(1
    2)19/h1-4,7,12-13,15,19H,
    5-6,8,14H2/t12-,13-/m1/s1;
    WHSXTRCFXOPSRO-CHWSQXEVSA-N    		 c1cc(ccc1N)OCc2cn(nn2)[C@@H]3CNC[C@H]3O;
    Nc1ccc(OCc2cn(nn2)[C@@H]3CNC[C@H]3O)cc1
    ; c1cc(ccc1N)OCc2cn(nn2)C3CNCC3O; Nc1ccc
    (OCc2cn(nn2)[CH]3CNC[CH]3O)cc1    		 (3~{R},4~{R})-4-[4-[(4-azanylphenoxy)methyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol
    37812
    TWY    		 11 C5 H10 O4 S InChI=1S/C5H10O4S/c6-3-2(
    10)1-9-5(8)4(3)7/h2-8,10H
    ,1H2/t2-,3+,4-,5-/m1/s1;
    MFDZOCXKSSGEBR-KKQCNMDGSA-N    		 O[C@@H]1OC[C@@H](S)[C@H](O)[C@H]1O; C1C(
    C(C(C(O1)O)O)O)S; C1[C@H]([C@@H]([C@H]([
    C@@H](O1)O)O)O)S; O[CH]1OC[CH](S)[CH](O)
    [CH]1O; SC1C(C(C(OC1)O)O)O    		 4-thio-beta-D-xylopyranose
    37813
    TWZ    		 4 C48 H39 N3 O10 P2 InChI=1S/C48H39N3O10P2/c5
    2-42(53)20-51-19-21(49-50
    -51)9-10-59-63(57,58)61-4
    8-45-40-17-38(34-13-30-26
    -11-28(32(30)15-36(34)40)
    24-7-3-1-5-22(24)26)43(45
    )47(60-62(54,55)56)44-39-
    18-41(46(44)48)37-16-33-2
    9-12-27(31(33)14-35(37)39
    )23-6-2-4-8-25(23)29/h1-8
    ,13-16,19,26-29,38-41H,9-
    12,17-18,20H2,(H,52,53)(H
    ,57,58)(H2,54,55,56)/t26-
    ,27+,28+,29-,38-,39+,40+,
    41-;
    GKFPJECGUVOTIP-LKPYISKYSA-N    		 OC(=O)Cn1cc(CCO[P](O)(=O)Oc2c3[CH]4C[CH]
    (c5cc6[CH]7C[CH](c8ccccc78)c6cc45)c3c(O[
    P](O)(O)=O)c9[CH]%10C[CH](c%11cc%12[CH]%
    13C[CH](c%14ccccc%13%14)c%12cc%10%11)c29
    )nn1; OC(=O)Cn1cc(CCO[P](O)(=O)Oc2c3[C@H
    ]4C[C@H](c5cc6[C@@H]7C[C@@H](c8ccccc78)c
    6cc45)c3c(O[P](O)(O)=O)c9[C@H]%10C[C@H](
    c%11cc%12[C@@H]%13C[C@@H](c%14ccccc%13%1
    4)c%12cc%10%11)c29)nn1; c1ccc2c(c1)C3CC2
    c4c3cc5c(c4)C6CC5c7c6c(c8c(c7OP(=O)(O)O)
    C9CC8c1c9cc2c(c1)C1CC2c2c1cccc2)OP(=O)(O
    )OCCc1cn(nn1)CC(=O)O; c1ccc2c(c1)[C@H]3C
    [C@@H]2c4c3cc5c(c4)[C@@H]6C[C@H]5c7c6c(c
    8c(c7OP(=O)(O)O)[C@H]9C[C@@H]8c1c9cc2c(c
    1)[C@@H]1C[C@H]2c2c1cccc2)OP(=O)(O)OCCc1
    cn(nn1)CC(=O)O    		 ExoSTWZ molecular tweezer
    37814
    TX0
    CHEMBL164585
    ZINC000000158755    		 3 C5 H4 O2 S InChI=1S/C5H4O2S/c6-5(7)4
    -1-2-8-3-4/h1-3H,(H,6,7);
    YNVOMSDITJMNET-UHFFFAOYSA-N    		 OC(=O)c1cscc1; O=C(O)c1ccsc1; c1cscc1C(=
    O)O    		 thiophene-3-carboxylic acid
    37815
    TX1
    CHEMBL1236450
    ZINC000058649815    		 8 C21 H13 Br2 Cl N2 O5 InChI=1S/C21H13Br2ClN2O5/
    c22-13-9-12(11-25-20(27)1
    5-6-2-4-8-18(15)26(29)30)
    19(16(23)10-13)31-21(28)1
    4-5-1-3-7-17(14)24/h1-10H
    ,11H2,(H,25,27);
    WKUUVOPOQKZMFY-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br
    )c2OC(=O)c3ccccc3Cl; Brc2cc(Br)cc(c2OC(=
    O)c1ccccc1Cl)CNC(=O)c3ccccc3[N+]([O-])=O
    ; c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3cc
    ccc3Cl)Br)Br)[N+](=O)[O-]    		 2,4-dibromo-6-({[(2-nitrophenyl)carbonyl]amino}methyl)phenyl 2-chlorobenzoate
    37816
    TX2
    ZINC000098209471    		 0 C12 H20 N3 O7 P S InChI=1S/C12H20N3O7PS/c1-
    7-5-15(12(18)14-11(7)17)1
    0-4-8(16)9(22-10)6-21-23(
    19,20)13-2-3-24/h5,8-10,1
    6,24H,2-4,6H2,1H3,(H2,13,
    19,20)(H,14,17,18)/t8-,9+
    ,10+/m0/s1;
    NNHLQGCWACQGSN-IVZWLZJFSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )CO[P@@](=O)(NCCS)O)O; CC1=CN(C(=O)NC1=O
    )C2CC(C(O2)COP(=O)(NCCS)O)O; CC1=CN([CH]
    2C[CH](O)[CH](CO[P](O)(=O)NCCS)O2)C(=O)N
    C1=O; CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P]
    (O)(=O)NCCS)O2)C(=O)NC1=O; O=P(O)(OCC2OC
    (N1C(=O)NC(=O)C(=C1)C)CC2O)NCCS    		 5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine
    37817
    TX3
    ZINC000002891742    		 4 C22 H16 Br2 Cl N O3 InChI=1S/C22H16Br2ClNO3/c
    1-13-6-2-3-7-16(13)22(28)
    29-20-14(10-15(23)11-18(2
    0)24)12-26-21(27)17-8-4-5
    -9-19(17)25/h2-11H,12H2,1
    H3,(H,26,27);
    ZXLLGHNQLPHULK-UHFFFAOYSA-N    		 Cc1ccccc1C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3
    ccccc3Cl; Cc1ccccc1C(=O)Oc2c(Br)cc(Br)cc
    2CNC(=O)c3ccccc3Cl; Brc2cc(Br)cc(c2OC(=O
    )c1ccccc1C)CNC(=O)c3ccccc3Cl    		 2,4-dibromo-6-({[(2-chlorophenyl)carbonyl]amino}methyl)phenyl 2-methylbenzoate
    37818
    TX4
    DB03855
    ZINC000005829810    		 10 C4 H12 N O8 P InChI=1S/C4H12NO8P/c6-2(1
    -13-14(10,11)12)3(7)4(8)5
    -9/h2-9H,1H2,(H2,10,11,12
    )/t2-,3+,4-/m0/s1;
    CSVKNYIFCYRDJM-NUNKFHFFSA-N    		 C([C@@H]([C@H](C(NO)O)O)O)OP(=O)(O)O; ON
    [CH](O)[CH](O)[CH](O)CO[P](O)(O)=O; O=P(
    O)(O)OCC(O)C(O)C(O)NO; ON[C@@H](O)[C@H](
    O)[C@@H](O)CO[P](O)(O)=O; C(C(C(C(NO)O)O
    )O)OP(=O)(O)O    		 L-THREONOHYDROXAMATE 4-PHOSPHATE
    37819
    TX5    		 1 C26 H40 O3 InChI=1S/C26H40O3/c1-18(7
    -5-13-25(2,3)29)23-11-12-
    24-20(8-6-14-26(23,24)4)1
    0-9-19-15-21(27)17-22(28)
    16-19/h9-10,18,21-24,27-2
    9H,6-8,11-12,14-17H2,1-4H
    3/b20-10+/t18-,21-,22-,23
    -,24?,26-/m1/s1;
    HHGRMHMXKPQNGF-XHJOVPLKSA-N    		 C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@@H]2C(/CC
    C[C@]12C)=C/[CH]=[C@@]3C[C@@H](O)[CH2][C
    @H](O)C3; C[CH](CC#CC(C)(C)O)[CH]1CC[CH]
    2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH2][CH
    ](O)C3; CC(CC#CC(C)(C)O)C1CCC2C1(CCCC2=C
    C=C3CC(CC(C3)O)O)C; C[C@H](CC#CC(C)(C)O)
    [C@H]1CCC\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[
    C@@H](C3)O)O)C    		 (1R,3R)-5-((Z)-2-((1R,7AS)-HEXAHYDRO-1-((S)-6-HYDROXY-6-METHYLHEPT-4-YN-2-YL)-7A-METHYL-1H-INDEN-4(7AH)-YLIDENE)ETHYLIDENE)CYCLOHEXANE-1,3-DIOL;
    19-NOR-14-EPI-23-YNE-1,25 DIHYDROXYVITAMIN D3;
    TX522
    37820
    TX6
    ZINC000584905763    		 1 C17 H21 N3 O2 InChI=1S/C17H21N3O2/c1-9-
    13-6-5-12-15(19-10(2)20-1
    6(12)22-4)17(13,3)7-11(8-
    18)14(9)21/h9,13,21H,5-7H
    2,1-4H3/t9-,13-,17-/m0/s1;
    LBBXSDQROZEAQX-YHYSRRTLSA-N    		 COc1nc(C)nc2c1CC[CH]3[CH](C)C(=C(C[C]23C
    )C#N)O; COc1nc(C)nc2c1CC[C@H]3[C@H](C)C(
    =C(C[C@]23C)C#N)O; Cc1nc2c(c(n1)OC)CC[C@
    @H]3[C@@]2(CC(=C([C@H]3C)O)C#N)C; Cc1nc2
    c(c(n1)OC)CCC3C2(CC(=C(C3C)O)C#N)C; N#CC
    1=C(C(C3C(C1)(C)c2nc(C)nc(c2CC3)OC)C)O    		 (6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile
    37821
    TX7    		 4 C21 H13 Br3 N2 O5 InChI=1S/C21H13Br3N2O5/c2
    2-14-7-5-12(6-8-14)21(28)
    31-19-13(9-15(23)10-17(19
    )24)11-25-20(27)16-3-1-2-
    4-18(16)26(29)30/h1-10H,1
    1H2,(H,25,27);
    KBKZNODCWQTWQF-UHFFFAOYSA-N    		 O=[N+]([O-])c1c(cccc1)C(NCc2c(c(cc(c2)Br
    )Br)OC(c3ccc(Br)cc3)=O)=O; c1ccc(c(c1)C(
    =O)NCc2cc(cc(c2OC(=O)c3ccc(cc3)Br)Br)Br)
    [N+](=O)[O-]; [O-][N+](=O)c1ccccc1C(=O)N
    Cc2cc(Br)cc(Br)c2OC(=O)c3ccc(Br)cc3    		 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-bromobenzoate
    37822
    TX9    		 2 C34 H40 N2 O3 InChI=1S/C34H40N2O3/c1-2-
    3-7-19-35-20-16-25(23-35)
    24-39-30-13-10-26(11-14-3
    0)32-31-15-12-29(37)21-28
    (31)22-34(17-18-34)36(32)
    33(38)27-8-5-4-6-9-27/h4-
    6,8-15,21,25,32,37H,2-3,7
    ,16-20,22-24H2,1H3/t25-,3
    2+/m0/s1;
    IJSGCDMEERVARD-ZOYWYXQUSA-N    		 CCCCCN1CC[C@@H](C1)COc2ccc(cc2)[C@@H]3c4
    ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O; CCCCCN
    1CCC(C1)COc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2
    )N1C(=O)c1ccccc1; CCCCCN1CCC(C1)COc2ccc(
    cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
    ; CCCCCN1CC[CH](COc2ccc(cc2)[CH]3N(C(=O)
    c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1; CCCCCN
    1CC[C@H](COc2ccc(cc2)[C@H]3N(C(=O)c4cccc
    c4)C5(CC5)Cc6cc(O)ccc36)C1    		 [(1'R)-6'-hydroxy-1'-(4-{[(3S)-1-pentylpyrrolidin-3-yl]methoxy}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
    37823
    TXA
    ZINC000096095105    		 3 C15 H21 N6 O11 P InChI=1S/C15H21N6O11P/c1-
    5(22)7(14(25)26)20-15(27)
    32-33(28,29)30-2-6-9(23)1
    0(24)13(31-6)21-4-19-8-11
    (16)17-3-18-12(8)21/h3-7,
    9-10,13,22-24H,2H2,1H3,(H
    ,20,27)(H,25,26)(H,28,29)
    (H2,16,17,18)/t5-,6-,7+,9
    -,10-,13-/m1/s1;
    GHLUPQUHEIJRCU-DWVDDHQFSA-N    		 C[C@@H](O)[C@H](NC(=O)O[P](O)(=O)OC[C@H]
    1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc2
    3)C(O)=O; O=C(O)C(NC(=O)OP(=O)(O)OCC3OC(
    n2cnc1c(ncnc12)N)C(O)C3O)C(O)C; CC(C(C(=
    O)O)NC(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2
    ncnc3N)O)O)O; C[CH](O)[CH](NC(=O)O[P](O)
    (=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N
    )ncnc23)C(O)=O; C[C@H]([C@@H](C(=O)O)NC(
    =O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](
    O1)n2cnc3c2ncnc3N)O)O)O    		 threonylcarbamoyladenylate
    37824
    TXB
    ZINC000584905764    		 2 C5 H10 O4 S InChI=1S/C5H10O4S/c6-3-2(
    10)1-9-5(8)4(3)7/h2-8,10H
    ,1H2/t2-,3+,4-,5+/m1/s1;
    MFDZOCXKSSGEBR-LECHCGJUSA-N    		 C1C(C(C(C(O1)O)O)O)S; C1[C@H]([C@@H]([C@
    H]([C@H](O1)O)O)O)S; O[CH]1OC[CH](S)[CH]
    (O)[CH]1O; O[C@H]1OC[C@@H](S)[C@H](O)[C@
    H]1O    		 4-deoxy-4-thio-alpha-D-xylopyranose;
    (2S,3R,4R,5R)-5-sulfanyloxane-2,3,4-triol;
    THIOXYLOPYRANOSE;
    4-deoxy-4-thio-alpha-D-xylose;
    4-deoxy-4-thio-D-xylose;
    4-deoxy-4-thio-xylose
    37825
    TXC
    CHEMBL1349
    DB00577
    ZINC000001530713    		 2 C13 H20 N6 O4 InChI=1S/C13H20N6O4/c1-7(
    2)8(14)12(21)23-4-3-22-6-
    19-5-16-9-10(19)17-13(15)
    18-11(9)20/h5,7-8H,3-4,6,
    14H2,1-2H3,(H3,15,17,18,2
    0)/t8-/m0/s1;
    HDOVUKNUBWVHOX-QMMMGPOBSA-N    		 CC(C)C(C(=O)OCCOCn1cnc2c1N=C(NC2=O)N)N;
    CC(C)[C@H](N)C(=O)OCCOCn1cnc2C(=O)NC(=Nc
    12)N; CC(C)[CH](N)C(=O)OCCOCn1cnc2C(=O)N
    C(=Nc12)N; O=C2NC(=Nc1c2ncn1COCCOC(=O)C(
    N)C(C)C)N; CC(C)[C@@H](C(=O)OCCOCn1cnc2c
    1N=C(NC2=O)N)N    		 2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl L-valinate;
    Valacyclovir
    37826
    TXD    		 12 C21 H31 N7 O14 P2 InChI=1S/C21H31N7O14P2/c2
    2-17-12-19(25-7-24-17)28(
    8-26-12)21-16(32)14(30)11
    (41-21)6-39-44(36,37)42-4
    3(34,35)38-5-10-13(29)15(
    31)20(40-10)27-3-1-2-9(4-
    27)18(23)33/h1-2,7-11,13-
    16,20-21,29-32H,3-6H2,(H2
    ,23,33)(H,34,35)(H,36,37)
    (H2,22,24,25)/t9?,10-,11-
    ,13-,14-,15-,16-,20-,21-/
    m1/s1;
    GFDCQHGWOHYWLP-BFAIWXBASA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC4C(C(C(O4)N5CC=CC(C5)C(=O)N)O
    )O)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]
    ([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(
    O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5CC=CC
    (C5)C(=O)N)O)O)O)O)N; NC(=O)[CH]1CN(CC=C
    1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[C
    H]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)
    [CH](O)[CH]2O; NC(=O)[C@H]1CN(CC=C1)[C@@
    H]2O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@
    H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncn
    c45)[C@@H](O)[C@H]2O    		 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE
    37827
    TXE    		 13 C21 H31 N7 O14 P2 InChI=1S/C21H31N7O14P2/c2
    2-17-12-19(25-7-24-17)28(
    8-26-12)21-16(32)14(30)11
    (41-21)6-39-44(36,37)42-4
    3(34,35)38-5-10-13(29)15(
    31)20(40-10)27-3-1-2-9(4-
    27)18(23)33/h1,3,7-11,13-
    16,20-21,29-32H,2,4-6H2,(
    H2,23,33)(H,34,35)(H,36,3
    7)(H2,22,24,25)/p-2/t9-,1
    0-,11-,13-,14-,15-,16-,20
    -,21-/m1/s1;
    FDIVXUDDFSHSAE-MTKBYBFRSA-L    		 NC(=O)[C@@H]1CC=CN(C1)[C@@H]2O[C@H](CO[P
    ](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](
    O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@
    H]2O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=
    O)(O)OP(=O)(O)OCC4C(C(C(O4)N5CC(CC=C5)C(
    =O)N)O)O)O)O)N; NC(=O)[CH]1CC=CN(C1)[CH]
    2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[C
    H]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O
    )[CH]2O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](
    [C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@
    @H]4[C@H]([C@H]([C@@H](O4)N5C[C@@H](CC=C
    5)C(=O)N)O)O)O)O)N    		 [[(2R,3S,4R,5R)-5-[(3R)-3-aminocarbonyl-3,4-dihydro-2H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-ph osphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate;
    1,2,3,4-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE
    37828
    TXF
    CHEMBL201013
    ZINC000014978677    		 5 C27 H31 N O3 InChI=1S/C27H31NO3/c1-28(
    2)18-20-31-25-16-12-23(13
    -17-25)27(22-10-14-24(30)
    15-11-22)26(9-6-19-29)21-
    7-4-3-5-8-21/h3-5,7-8,10-
    17,29-30H,6,9,18-20H2,1-2
    H3/b27-26-;
    ZVSFNBNLNLXEFQ-RQZHXJHFSA-N    		 CN(C)CCOc1ccc(cc1)C(=C(CCCO)c2ccccc2)c3c
    cc(O)cc3; CN(C)CCOc1ccc(cc1)C(=C(CCCO)\c
    2ccccc2)/c3ccc(O)cc3; CN(C)CCOc1ccc(cc1)
    C(=C(CCCO)c2ccccc2)c3ccc(cc3)O; CN(C)CCO
    c1ccc(cc1)/C(=C(/CCCO)\c2ccccc2)/c3ccc(c
    c3)O; O(c1ccc(cc1)/C(c2ccc(O)cc2)=C(\c3c
    cccc3)CCCO)CCN(C)C    		 (Z)-4-(1-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-HYDROXY-2-PHENYLPENT-1-ENYL)PHENOL;
    GSK5182
    37829
    TXG    		 0 C34 H44 N4 O7 InChI=1S/C34H44N4O7/c39-3
    0-25(16-8-3-10-18-34(43,4
    4)29-22-45-29)35-32(41)28
    -17-9-11-19-38(28)33(42)2
    7(21-24-14-6-2-7-15-24)37
    -31(40)26(36-30)20-23-12-
    4-1-5-13-23/h1-2,4-7,12-1
    5,25-29,43-44H,3,8-11,16-
    22H2,(H,35,41)(H,36,39)(H
    ,37,40)/t25-,26-,27-,28+,
    29-/m0/s1;
    IQEGEIYGULTIMD-CNXZJCAJSA-N    		 OC(O)(CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O
    )[C@H](Cc3ccccc3)NC(=O)[C@H](Cc4ccccc4)N
    C1=O)[C@@H]5CO5; c1ccc(cc1)C[C@H]2C(=O)N
    [C@H](C(=O)N3CCCC[C@@H]3C(=O)N[C@H](C(=O
    )N2)CCCCCC([C@@H]4CO4)(O)O)Cc5ccccc5; OC
    (O)(CCCCC[CH]1NC(=O)[CH]2CCCCN2C(=O)[CH]
    (Cc3ccccc3)NC(=O)[CH](Cc4ccccc4)NC1=O)[C
    H]5CO5; c1ccc(cc1)CC2C(=O)NC(C(=O)N3CCCC
    C3C(=O)NC(C(=O)N2)CCCCCC(C4CO4)(O)O)Cc5c
    cccc5; O=C2C(NC(C(NC(=O)C(CCCCCC(O)(O)C1
    OC1)NC(C3CCCCN23)=O)Cc4ccccc4)=O)Cc5cccc
    c5    		 (3S,6S,9S,15aR)-6,9-dibenzyl-3-{6,6-dihydroxy-6-[(2S)-oxiran-2-yl]hexyl}octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone
    37830
    TXH    		 4 C17 H22 N4 O4 InChI=1S/C17H22N4O4/c1-17
    (2,3)25-16(24)20-14(15(23
    )21-19-10-22)8-11-9-18-13
    -7-5-4-6-12(11)13/h4-7,9-
    10,14,18H,8H2,1-3H3,(H,19
    ,22)(H,20,24)(H,21,23)/t1
    4-/m0/s1;
    ARBMGSFDBJHXLA-AWEZNQCLSA-N    		 CC(C)(C)OC(=O)N[CH](Cc1c[nH]c2ccccc12)C(
    =O)NNC=O; CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]
    c2ccccc12)C(=O)NNC=O; CC(C)(C)OC(=O)NC(C
    c1c[nH]c2c1cccc2)C(=O)NNC=O; CC(C)(C)OC(
    =O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NNC=O    		 ~{tert}-butyl ~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-(2-methanoylhydrazinyl)-1-oxidanylidene-propan-2-yl]carbamate
    37831
    TXI
    ZINC000098209474    		 2 C10 H18 Cl N O4 InChI=1S/C10H18ClNO4/c1-1
    0(2,6-13)8(15)9(16)12-4-3
    -7(14)5-11/h8,13,15H,3-6H
    2,1-2H3,(H,12,16)/t8-/m0/
    s1;
    ZTVXVQKLPAOIJF-QMMMGPOBSA-N    		 CC(C)(CO)[CH](O)C(=O)NCCC(=O)CCl; CC(C)(
    CO)C(C(=O)NCCC(=O)CCl)O; CC(C)(CO)[C@@H]
    (O)C(=O)NCCC(=O)CCl; O=C(NCCC(=O)CCl)C(O
    )C(C)(C)CO; CC(C)(CO)[C@H](C(=O)NCCC(=O)
    CCl)O    		 (2R)-N-(4-chloro-3-oxobutyl)-2,4-dihydroxy-3,3-dimethylbutanamide
    37832
    TXJ    		 1 C8 H16 N3 O12 P3 InChI=1S/C8H16N3O12P3/c9-
    7-1-2-11(8(13)10-7)3-6(4-
    12)21-5-24(14,15)22-26(19
    ,20)23-25(16,17)18/h1-2,6
    ,12H,3-5H2,(H,14,15)(H,19
    ,20)(H2,9,10,13)(H2,16,17
    ,18)/t6-/m0/s1;
    FBSIEHDOPYOBJD-LURJTMIESA-N    		 C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)OP(=O)(
    O)OP(=O)(O)O; C1=CN(C(=O)N=C1N)C[C@@H](C
    O)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O; NC1=NC(
    =O)N(C[C@@H](CO)OC[P](O)(=O)O[P](O)(=O)O
    [P](O)(O)=O)C=C1; NC1=NC(=O)N(C[CH](CO)O
    C[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C=C1    		 [(2S)-1-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-propan-2-yl]oxymethyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphinic acid
    37833
    TXK    		 2 C33 H38 N2 O2 InChI=1S/C33H38N2O2/c1-2-
    19-34-20-16-25(23-34)9-8-
    24-10-12-26(13-11-24)31-3
    0-15-14-29(36)21-28(30)22
    -33(17-18-33)35(31)32(37)
    27-6-4-3-5-7-27/h3-7,10-1
    5,21,25,31,36H,2,8-9,16-2
    0,22-23H2,1H3/t25-,31-/m1
    /s1;
    CYCOQNCXAFIALC-OOWIMERYSA-N    		 CCCN1CC[C@H](C1)CCc2ccc(cc2)[C@@H]3c4ccc
    (cc4CC5(N3C(=O)c6ccccc6)CC5)O; CCCN1CC[C
    H](CCc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(C
    C5)Cc6cc(O)ccc36)C1; CCCN1CC[C@@H](CCc2c
    cc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6c
    c(O)ccc36)C1; CCCN1CCC(C1)CCc1ccc(cc1)C1
    c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1; CCCN
    1CCC(C1)CCc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=
    O)c6ccccc6)CC5)O    		 [(1'R)-6'-hydroxy-1'-(4-{2-[(3R)-1-propylpyrrolidin-3-yl]ethyl}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
    37834
    TXL
    CHEMBL92
    DB01248
    ZINC000085537053    		 2 C43 H53 N O14 InChI=1S/C43H53NO14/c1-22
    -26(55-37(51)32(48)30(24-
    15-11-9-12-16-24)44-38(52
    )58-39(3,4)5)20-43(53)35(
    56-36(50)25-17-13-10-14-1
    8-25)33-41(8,34(49)31(47)
    29(22)40(43,6)7)27(46)19-
    28-42(33,21-54-28)57-23(2
    )45/h9-18,26-28,30-33,35,
    46-48,53H,19-21H2,1-8H3,(
    H,44,52)/t26-,27-,28+,30-
    ,31+,32+,33-,35-,41+,42-,
    43+/m0/s1;
    ZDZOTLJHXYCWBA-VCVYQWHSSA-N    		 CC(=O)O[C]12CO[CH]1C[CH](O)[C]3(C)[CH]2[
    CH](OC(=O)c4ccccc4)[C]5(O)C[CH](OC(=O)[C
    H](O)[CH](NC(=O)OC(C)(C)C)c6ccccc6)C(=C(
    [CH](O)C3=O)C5(C)C)C; CC1=C2[C@H](C(=O)[
    C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C
    @@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](c
    5ccccc5)NC(=O)OC(C)(C)C)O)O)OC(=O)c6cccc
    c6)(CO4)OC(=O)C)O)C)O; CC1=C2C(C(=O)C3(C
    (CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc
    5)NC(=O)OC(C)(C)C)O)O)OC(=O)c6ccccc6)(CO
    4)OC(=O)C)O)C)O; CC(=O)O[C@@]12CO[C@@H]1
    C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4cc
    ccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H]
    (NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)
    C3=O)C5(C)C)C; O=C(OC(C)(C)C)NC(c1ccccc1
    )C(O)C(=O)OC4C(=C3C(O)C(=O)C6(C(C(OC(=O)
    c2ccccc2)C(O)(C3(C)C)C4)C5(OC(=O)C)C(OC5
    )CC6O)C)C    		 TAXOTERE
    37835
    TXM    		 1 C20 H18 O3 S InChI=1S/C20H18O3S/c1-12(
    2)18(20(21)22)19-15-11-13
    (3)6-8-16(15)23-17(19)9-7
    -14-5-4-10-24-14/h4-6,8,1
    0-12,18H,1-3H3,(H,21,22)/
    t18-/m0/s1;
    FTQGKZDOBXOFOX-SFHVURJKSA-N    		 CC(C)[CH](C(O)=O)c1c(oc2ccc(C)cc12)C#Cc3
    sccc3; CC(C)[C@H](C(O)=O)c1c(oc2ccc(C)cc
    12)C#Cc3sccc3; Cc1ccc2c(c1)c(c(o2)C#Cc3c
    ccs3)C(C(C)C)C(=O)O; c3cc1c(c(C(C(C)C)C(
    O)=O)c(o1)C#Cc2sccc2)cc3C; Cc1ccc2c(c1)c
    (c(o2)C#Cc3cccs3)[C@H](C(C)C)C(=O)O    		 (2S)-3-methyl-2-{5-methyl-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}butanoic acid
    37836
    TXN    		 2 C37 H52 N15 O20 P3 InChI=1S/C37H52N15O20P3/c
    1-63-27-25(19(10-54)68-34
    (27)51-14-44-23-30(51)46-
    36(39)48-32(23)55)71-75(6
    1,62)66-11-17-8-50(7-16-6
    -41-22-21(16)42-13-43-29(
    22)38)9-18(17)70-74(59,60
    )67-12-20-26(72-73(57,58)
    65-5-3-4-53)28(64-2)35(69
    -20)52-15-45-24-31(52)47-
    37(40)49-33(24)56/h6,13,1
    5,17-20,25-28,34-35,41,53
    -54H,3-5,7-12,14H2,1-2H3,
    (H,57,58)(H,59,60)(H,61,6
    2)(H2,38,42,43)(H2,39,48,
    55)(H3,40,47,49,56)/t17-,
    18+,19-,20-,25-,26-,27-,2
    8-,34-,35-/m1/s1;
    XYVXLTGAFUOPLT-UTNLYJRASA-N    		 CO[C@@H]1[C@H](O[P](O)(=O)OC[C@H]2CN(C[C
    @@H]2O[P](O)(=O)OC[C@H]3O[C@H]([C@H](OC)
    [C@@H]3O[P](O)(=O)OCCCO)n4cnc5C(=O)N=C(N
    )Nc45)Cc6c[nH]c7c(N)ncnc67)[C@@H](CO)O[C
    @H]1N8CN=C9C(=O)N=C(N)N=C89; COC1C(C(OC1
    n2cnc3c2NC(=NC3=O)N)COP(=O)(O)OC4CN(CC4C
    OP(=O)(O)OC5C(OC(C5OC)N6CN=C7C6=NC(=NC7=
    O)N)CO)Cc8c[nH]c9c8ncnc9N)OP(=O)(O)OCCCO
    ; CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2N
    C(=NC3=O)N)CO[P@](=O)(O)O[C@H]4CN(C[C@@H
    ]4CO[P@](=O)(O)O[C@@H]5[C@H](O[C@H]([C@@
    H]5OC)N6CN=C7C6=NC(=NC7=O)N)CO)Cc8c[nH]c
    9c8ncnc9N)O[P@@](=O)(O)OCCCO; CO[CH]1[CH
    ](O[P](O)(=O)OC[CH]2CN(C[CH]2O[P](O)(=O)
    OC[CH]3O[CH]([CH](OC)[CH]3O[P](O)(=O)OCC
    CO)n4cnc5C(=O)N=C(N)Nc45)Cc6c[nH]c7c(N)n
    cnc67)[CH](CO)O[CH]1N8CN=C9C(=O)N=C(N)N=
    C89; O=C9N=C(N=C1C9=NCN1C8OC(CO)C(OP(=O)
    (O)OCC7CN(Cc3c2ncnc(N)c2nc3)CC7OP(=O)(O)
    OCC6OC(n4cnc5c4NC(=NC5=O)N)C(OC)C6OP(=O)
    (OCCCO)O)C8OC)N    		 (2R,3R,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-({[(S)-({(3R,4R)-4-({[(S)-{[(2R,3R,4R,5R)-5-(2-amino-6-oxo-6,8-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)-4-methoxytetrahydrofuran-3-yl]oxy}(hydroxy)phosphoryl]oxy}methyl)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]pyrrolidin-3-yl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-methoxytetrahydrofuran-3-yl 3-hydroxypropyl hydrogen (S)-phosphate
    37837
    TXO    		 2 C15 H9 F6 N O4 InChI=1S/C15H9F6NO4/c16-1
    4(17,18)7-25-12-10(26-8-4
    -2-1-3-5-8)6-9(13(23)24)1
    1(22-12)15(19,20)21/h1-6H
    ,7H2,(H,23,24);
    XNHJSACITZKERU-UHFFFAOYSA-N    		 FC(F)(F)c1nc(OCC(F)(F)F)c(cc1C(=O)O)Oc1c
    cccc1; OC(=O)c1cc(Oc2ccccc2)c(OCC(F)(F)F
    )nc1C(F)(F)F; c1ccc(cc1)Oc2cc(c(nc2OCC(F
    )(F)F)C(F)(F)F)C(=O)O    		 5-phenoxy-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
    37838
    TXP
    ZINC000098209475    		 5 C21 H32 N7 O17 P3 InChI=1S/C21H32N7O17P3/c2
    2-17-12-19(25-7-24-17)28(
    8-26-12)21-16(44-46(33,34
    )35)14(30)11(43-21)6-41-4
    8(38,39)45-47(36,37)40-5-
    10-13(29)15(31)20(42-10)2
    7-3-1-2-9(4-27)18(23)32/h
    1-2,7-11,13-16,20-21,29-3
    1H,3-6H2,(H2,23,32)(H,36,
    37)(H,38,39)(H2,22,24,25)
    (H2,33,34,35)/t9-,10+,11+
    ,13+,14+,15+,16+,20+,21+/
    m0/s1;
    MGWIKFWDIJJFDG-ILTSWSAWSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC4C(C(C(O4)N5CC=CC(C5)C(=O)N)O
    )O)O)OP(=O)(O)O)N; NC(=O)[CH]1CN(CC=C1)[
    CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3
    O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N
    )ncnc45)[CH](O)[CH]2O; c1nc(c2c(n1)n(cn2
    )[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O
    )(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@
    @H](O4)N5CC=C[C@@H](C5)C(=O)N)O)O)O)OP(=
    O)(O)O)N; NC(=O)[C@@H]1CN(CC=C1)[C@@H]2O
    [C@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]3
    O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc
    5c(N)ncnc45)[C@@H](O)[C@H]2O    		 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE
    37839
    TXQ
    CHEMBL29898
    DB08660
    ZINC000003874832    		 4 C14 H8 O6 InChI=1S/C14H8O6/c15-6-3-
    4-7(16)11-10(6)12(18)5-1-
    2-8(17)13(19)9(5)14(11)20
    /h1-4,15-17,19H;
    VBHKTXLEJZIDJF-UHFFFAOYSA-N    		 O=C2c1ccc(O)c(O)c1C(=O)c3c2c(O)ccc3O; c1
    cc(c(c2c1C(=O)c3c(ccc(c3C2=O)O)O)O)O; Oc
    1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O    		 1,2,5,8-tetrahydroxyanthracene-9,10-dione;
    1,2,5,8-tetrahydroxy-anthraquinone
    37840
    TXR
    CHEMBL4646686
    ZINC000016398734    		 2 C12 H8 O5 InChI=1S/C12H8O5/c13-11(1
    4)8-3-1-2-7(6-8)9-4-5-10(
    17-9)12(15)16/h1-6H,(H,13
    ,14)(H,15,16);
    IBQCYMBXLOYXCL-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)O)c2ccc(o2)C(=O)O; OC(=O
    )c1oc(cc1)c2cccc(c2)C(O)=O    		 5-(3-carboxyphenyl)furan-2-carboxylic acid
    37841
    TXS
    DB08661
    ZINC000053683282    		 1 C14 H21 N3 O4 InChI=1S/C14H21N3O4/c1-9-
    7-17(14(20)15-13(9)19)12-
    6-10(18)11(21-12)8-16-4-2
    -3-5-16/h7,10-12,18H,2-6,
    8H2,1H3,(H,15,19,20)/t10-
    ,11+,12+/m1/s1;
    XUSBTLVYPZUOAW-WOPDTQHZSA-N    		 CC1=CN([C@@H]2C[C@@H](O)[C@H](CN3CCCC3)O
    2)C(=O)NC1=O; CC1=CN([CH]2C[CH](O)[CH](C
    N3CCCC3)O2)C(=O)NC1=O; O=C1NC(=O)N(C=C1C
    )C2OC(C(O)C2)CN3CCCC3; CC1=CN(C(=O)NC1=O
    )C2CC(C(O2)CN3CCCC3)O; CC1=CN(C(=O)NC1=O
    )[C@@H]2C[C@H]([C@@H](O2)CN3CCCC3)O    		 1-(2,5-dideoxy-5-pyrrolidin-1-yl-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione;
    5'-deoxy-5'-pyrrolidin-1-ylthymidine
    37842
    TXT
    ZINC000263620576    		 1 C31 H55 N O23 InChI=1S/C31H55NO23/c1-7-
    13(32-9-2-8(3-33)14(37)17
    (40)15(9)38)16(39)22(45)2
    9(49-7)53-26-11(5-35)51-3
    1(23(46)19(26)42)55-27-12
    (6-36)52-30(24(47)20(27)4
    3)54-25-10(4-34)50-28(48)
    21(44)18(25)41/h7-48H,2-6
    H2,1H3/t7-,8+,9+,10-,11-,
    12-,13-,14+,15-,16-,17-,1
    8-,19-,20-,21-,22-,23-,24
    -,25-,26-,27-,28+,29-,30-
    ,31-/m1/s1;
    IVFOOIPIJGLQPY-UHRLXRDBSA-N    		 C[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O[C@@
    H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H
    ]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]
    4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O)CO)CO)
    CO)O)O)N[C@H]5CC([C@@H]([C@H]([C@@H]5O)O
    )O)CO; C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[
    CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O[
    CH]3CO)O[CH]4[CH](O)[CH](O)[CH](O)O[CH]4
    CO)[CH](O)[CH](O)[CH]1N[CH]5C[CH](CO)[CH
    ](O)[CH](O)[CH]5O; C[C@H]1O[C@H](O[C@H]2
    [C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]
    3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H
    ]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[
    C@H](O)[C@H](O)[C@@H]1N[C@H]5C[C@@H](CO)
    [C@H](O)[C@@H](O)[C@@H]5O; O(C1C(OC(O)C(
    O)C1O)CO)C5OC(C(OC4OC(CO)C(OC3OC(C)C(NC2
    CC(CO)C(O)C(O)C2O)C(O)C3O)C(O)C4O)C(O)C5
    O)CO; CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C
    (OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O
    )O)NC5CC(C(C(C5O)O)O)CO    		 4,6-dideoxy-4-{[(1S,2R,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-allopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose
    37843
    TXU
    ZINC000006228343    		 1 C10 H12 N2 InChI=1S/C10H12N2/c1-12-7
    -3-5-10(12)9-4-2-6-11-8-9
    /h2,4-6,8H,3,7H2,1H3;
    TVKHGXPZBZKXFM-UHFFFAOYSA-N    		 CN1CCC=C1c2cccnc2; CN1CCC=C1c1cnccc1 N-methylmyosmine
    37844
    TXV    		 4 C25 H17 Cl F2 N4 O2 InChI=1S/C25H17ClF2N4O2/c
    1-25(2,12-29)14-5-3-4-13(
    8-14)24(34)32-19-7-6-18(2
    7)20(21(19)28)22(33)17-11
    -31-23-16(17)9-15(26)10-3
    0-23/h3-11H,1-2H3,(H,30,3
    1)(H,32,34);
    GCVULUAJPYRJHT-UHFFFAOYSA-N    		 CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(c(c2F)C(
    =O)c3c[nH]c4c3cc(cn4)Cl)F; CC(C)(C#N)c1c
    ccc(c1)C(=O)Nc2ccc(F)c(c2F)C(=O)c3c[nH]c
    4ncc(Cl)cc34    		 ~{N}-[3-[(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-bis(fluoranyl)phenyl]-3-(2-cyanopropan-2-yl)benzamide
    37845
    TXW
    CHEMBL3394238
    ZINC000138195625    		 1 C12 H14 N2 O InChI=1S/C12H14N2O/c1-3-4
    -9-7-11-10(8(2)13-9)5-6-1
    2(15)14-11/h5-7H,3-4H2,1-
    2H3,(H,14,15);
    GNDSCMXBXGHCIV-UHFFFAOYSA-N    		 CCCc1cc2c(c(n1)C)C=CC(=O)N2; CCCc1cc2NC(
    =O)C=Cc2c(C)n1; O=C2C=Cc1c(nc(cc1N2)CCC)
    C    		 5-methyl-7-propyl-1,6-naphthyridin-2(1H)-one
    37846
    TXY
    ZINC000098209476    		 0 C9 H13 N O4 InChI=1S/C9H13NO4/c10-6(9
    (13)14)3-5-1-2-7(11)8(12)
    4-5/h1-2,6,8,11-12H,3-4,1
    0H2,(H,13,14)/t6-,8-/m0/s
    1;
    RUANPLXTEPCNMW-XPUUQOCRSA-N    		 N[CH](CC1=CC=C(O)[CH](O)C1)C(O)=O; O=C(O
    )C(N)CC1=CC=C(O)C(O)C1; C1C(C(=CC=C1CC(C
    (=O)O)N)O)O; C1[C@@H](C(=CC=C1C[C@@H](C(
    =O)O)N)O)O; N[C@@H](CC1=CC=C(O)[C@@H](O)
    C1)C(O)=O    		 3-[(5S)-4,5-dihydroxycyclohexa-1,3-dien-1-yl]-L-alanine
    37847
    TXZ
    ZINC000013543083    		 12 C10 H20 N O7 P S InChI=1S/C10H20NO7PS/c1-7
    (18-19(15,16)17)9(10(13)1
    4)11-8(12)5-3-2-4-6-20/h7
    ,9,20H,2-6H2,1H3,(H,11,12
    )(H,13,14)(H2,15,16,17)/t
    7-,9+/m1/s1;
    PRNNQVAYHYUTOD-APPZFPTMSA-N    		 C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCCS)
    C(O)=O; O=C(NC(C(=O)O)C(OP(=O)(O)O)C)CCC
    CCS; C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCS)O
    P(=O)(O)O; CC(C(C(=O)O)NC(=O)CCCCCS)OP(=
    O)(O)O; C[CH](O[P](O)(O)=O)[CH](NC(=O)CC
    CCCS)C(O)=O    		 O-phosphono-N-(6-sulfanylhexanoyl)-L-threonine
    37848
    TY0
    ZINC000098209477    		 0 C14 H21 N O3 InChI=1S/C14H21NO3/c1-14(
    2,3)18-11-6-4-10(5-7-11)8
    -12(15)13(17)9-16/h4-7,12
    ,16H,8-9,15H2,1-3H3/t12-/
    m0/s1;
    IXPVTSUBBSRKIT-LBPRGKRZSA-N    		 CC(C)(C)Oc1ccc(C[C@H](N)C(=O)CO)cc1; CC(
    C)(C)Oc1ccc(cc1)C[C@@H](C(=O)CO)N; O=C(C
    O)C(N)Cc1ccc(OC(C)(C)C)cc1; CC(C)(C)Oc1c
    cc(cc1)CC(C(=O)CO)N; CC(C)(C)Oc1ccc(C[CH
    ](N)C(=O)CO)cc1    		 (3S)-3-amino-4-(4-tert-butoxyphenyl)-1-hydroxybutan-2-one;
    Z-Phe-Tyr(OBut)-COCHO
    37849
    TY1
    ZINC000004899430    		 0 C13 H19 N O3 InChI=1S/C13H19NO3/c1-13(
    2,3)17-10-6-4-9(5-7-10)8-
    11(14)12(15)16/h4-7,11H,8
    ,14H2,1-3H3,(H,15,16)/t11
    -/m0/s1;
    SNZIFNXFAFKRKT-NSHDSACASA-N    		 CC(C)(C)Oc1ccc(C[CH](N)C(O)=O)cc1; CC(C)
    (C)Oc1ccc(C[C@H](N)C(O)=O)cc1; CC(C)(C)O
    c1ccc(cc1)CC(C(=O)O)N; CC(C)(C)Oc1ccc(cc
    1)C[C@@H](C(=O)O)N; O=C(O)C(N)Cc1ccc(OC(
    C)(C)C)cc1    		 O-tert-butyl-L-tyrosine
    37850
    TY2
    CHEMBL1236462
    ZINC000002560352    		 1 C9 H12 N2 O3 InChI=1S/C9H12N2O3/c10-6-
    3-5(1-2-8(6)12)4-7(11)9(1
    3)14/h1-3,7,12H,4,10-11H2
    ,(H,13,14)/t7-/m0/s1;
    POGSZHUEECCEAP-ZETCQYMHSA-N    		 c1cc(c(cc1CC(C(=O)O)N)N)O; N[C@@H](Cc1cc
    c(O)c(N)c1)C(O)=O; O=C(O)C(N)Cc1ccc(O)c(
    N)c1; c1cc(c(cc1C[C@@H](C(=O)O)N)N)O; N[
    CH](Cc1ccc(O)c(N)c1)C(O)=O    		 3-AMINO-L-TYROSINE
    37851
    TY3    		 0 C9 H11 N O4 InChI=1/C9H11NO4/c10-6(9(
    13)14)3-5-1-2-7(11)8(12)4
    -5/h1-2,4,6,11-12H,3,10H2
    ,(H,13,14)/t6-/m0/s1/f/h1
    3H;
    WTDRDQBEARUVNC-UDXUTFKQDG    		 N[CH](Cc1ccc(O)c(O)c1)C(O)=O; O=C(O)C(N)
    Cc1cc(O)c(O)cc1; c1cc(c(cc1C[C@@H](C(=O)
    O)N)O)O; N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O;
    c1cc(c(cc1CC(C(=O)O)N)O)O    		 3-HYDROXY-L-TYROSINE
    37852
    TY4
    CHEMBL1236463
    ZINC000058650835    		 5 C22 H15 Br Cl3 N O3 InChI=1S/C22H15BrCl3NO3/c
    1-12-8-14(23)9-13(11-27-2
    1(28)16-4-2-3-5-18(16)25)
    20(12)30-22(29)17-7-6-15(
    24)10-19(17)26/h2-10H,11H
    2,1H3,(H,27,28);
    ZKSVHHXAFVAAHC-UHFFFAOYSA-N    		 Brc2cc(c(OC(=O)c1ccc(Cl)cc1Cl)c(c2)CNC(=
    O)c3ccccc3Cl)C; Cc1cc(Br)cc(CNC(=O)c2ccc
    cc2Cl)c1OC(=O)c3ccc(Cl)cc3Cl; Cc1cc(cc(c
    1OC(=O)c2ccc(cc2Cl)Cl)CNC(=O)c3ccccc3Cl)
    Br    		 4-bromo-2-({[(2-chlorophenyl)carbonyl]amino}methyl)-6-methylphenyl 2,4-dichlorobenzoate
    37853
    TY5
    CHEMBL147608
    ZINC000000133159    		 0 C16 H17 N O3 InChI=1S/C16H17NO3/c17-15
    (16(18)19)10-12-6-8-14(9-
    7-12)20-11-13-4-2-1-3-5-1
    3/h1-9,15H,10-11,17H2,(H,
    18,19)/t15-/m0/s1;
    KAFHLONDOVSENM-HNNXBMFYSA-N    		 N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)=O; O=
    C(O)C(N)Cc2ccc(OCc1ccccc1)cc2; c1ccc(cc1
    )COc2ccc(cc2)CC(C(=O)O)N; N[CH](Cc1ccc(O
    Cc2ccccc2)cc1)C(O)=O; c1ccc(cc1)COc2ccc(
    cc2)C[C@@H](C(=O)O)N    		 O-benzyl-L-tyrosine
    37854
    TY6    		 3 C6 H15 N3 O5 InChI=1S/C6H15N3O5/c7-9-8
    -1-2-3(10)4(11)5(12)6(13)
    14-2/h2-6,8-13H,1,7H2/t2-
    ,3+,4-,5+,6-/m0/s1;
    HEZRRHKWEZVWNK-ZSNZIGRDSA-N    		 C(C1C(C(C(C(O1)O)O)O)O)NNN; C([C@H]1[C@H
    ]([C@@H]([C@H]([C@H](O1)O)O)O)O)NNN; NNN
    C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O; NNNC
    [C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1
    O    		 (2~{S},3~{R},4~{S},5~{S},6~{S})-6-[(2-azanylhydrazinyl)methyl]oxane-2,3,4,5-tetrol
    37855
    TY8
    ZINC000058638760    		 0 C9 H11 N O7 InChI=1S/C9H11NO7/c10-5(9
    (12)13)1-4-2-6(11)8(17-15
    )3-7(4)16-14/h2-3,5,11,14
    -15H,1,10H2,(H,12,13)/t5-
    /m0/s1;
    BYMOOYNBSJDHEX-YFKPBYRVSA-N    		 c1c(c(cc(c1O)OO)OO)CC(C(=O)O)N; N[CH](Cc
    1cc(O)c(OO)cc1OO)C(O)=O; N[C@@H](Cc1cc(O
    )c(OO)cc1OO)C(O)=O; c1c(c(cc(c1O)OO)OO)C
    [C@@H](C(=O)O)N; O=C(O)C(N)Cc1c(OO)cc(OO
    )c(O)c1    		 2,4-bis(hydroperoxy)-5-hydroxy-L-phenylalanine
    37856
    TY9
    ZINC000058638761    		 0 C9 H11 N O7 InChI=1S/C9H11NO7/c10-5(9
    (12)13)1-4-2-6(11)8(17-15
    )7(3-4)16-14/h2-3,5,11,14
    -15H,1,10H2,(H,12,13)/t5-
    /m0/s1;
    RUCJCFAVRFCOCO-YFKPBYRVSA-N    		 c1c(cc(c(c1O)OO)OO)CC(C(=O)O)N; N[CH](Cc
    1cc(O)c(OO)c(OO)c1)C(O)=O; N[C@@H](Cc1cc
    (O)c(OO)c(OO)c1)C(O)=O; O=C(O)C(N)Cc1cc(
    O)c(OO)c(OO)c1; c1c(cc(c(c1O)OO)OO)C[C@@
    H](C(=O)O)N    		 3,4-bis(hydroperoxy)-5-hydroxy-L-phenylalanine
    37857
    TYA    		 3 C19 H24 N6 O8 P InChI=1S/C19H25N6O8P/c20-
    11(5-10-1-3-12(26)4-2-10)
    6-31-34(29,30)32-7-13-15(
    27)16(28)19(33-13)25-9-24
    -14-17(21)22-8-23-18(14)2
    5/h1-4,8-9,11,13,15-16,19
    ,26-28H,5-7,20H2,(H,29,30
    )(H2,21,22,23)/p-1/t11-,1
    3+,15+,16+,19+/m0/s1;
    JJLCVHBFTXDJMM-KFAHYOAQSA-M    		 N[CH](CO[P]([O-])(=O)OC[CH]1O[CH]([CH](O
    )[CH]1O)n2cnc3c(N)ncnc23)Cc4ccc(O)cc4; c
    1cc(ccc1CC(COP(=O)([O-])OCC2C(C(C(O2)n3c
    nc4c3ncnc4N)O)O)N)O; N[C@H](CO[P]([O-])(
    =O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc
    3c(N)ncnc23)Cc4ccc(O)cc4; [O-]P(=O)(OCC(
    N)Cc1ccc(O)cc1)OCC4OC(n3cnc2c(ncnc23)N)C
    (O)C4O; c1cc(ccc1C[C@@H](CO[P@@](=O)([O-
    ])OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c
    3ncnc4N)O)O)N)O    		 PHOSPHORIC ACID 2-AMINO-3-(4-HYDROXY-PHENYL)-PROPYL ESTER ADENOSIN-5'YL ESTER
    37858
    TYB
    DB03978
    ZINC000002043207    		 0 C9 H11 N O2 InChI=1S/C9H11NO2/c10-8(6
    -11)5-7-1-3-9(12)4-2-7/h1
    -4,6,8,12H,5,10H2/t8-/m0/
    s1;
    DXGAIOIQACHYRK-QMMMGPOBSA-N    		 N[CH](Cc1ccc(O)cc1)C=O; N[C@@H](Cc1ccc(O
    )cc1)C=O; O=CC(N)Cc1ccc(O)cc1; c1cc(ccc1
    CC(C=O)N)O; c1cc(ccc1C[C@@H](C=O)N)O    		 TYROSINAL
    37859
    TYC
    DB03380
    ZINC000004899513    		 5 C9 H12 N2 O2 InChI=1S/C9H12N2O2/c10-8(
    9(11)13)5-6-1-3-7(12)4-2-
    6/h1-4,8,12H,5,10H2,(H2,1
    1,13)/t8-/m0/s1;
    PQFMNVGMJJMLAE-QMMMGPOBSA-N    		 c1cc(ccc1C[C@@H](C(=O)N)N)O; N[CH](Cc1cc
    c(O)cc1)C(N)=O; c1cc(ccc1CC(C(=O)N)N)O;
    N[C@@H](Cc1ccc(O)cc1)C(N)=O; O=C(N)C(N)C
    c1ccc(O)cc1    		 L-TYROSINAMIDE
    37860
    TYD
    CHEMBL259724
    DB03103
    ZINC000008215882    		 295 C10 H16 N2 O11 P2 InChI=1S/C10H16N2O11P2/c1
    -5-3-12(10(15)11-9(5)14)8
    -2-6(13)7(22-8)4-21-25(19
    ,20)23-24(16,17)18/h3,6-8
    ,13H,2,4H2,1H3,(H,19,20)(
    H,11,14,15)(H2,16,17,18)/
    t6-,7+,8+/m0/s1;
    UJLXYODCHAELLY-XLPZGREQSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )CO[P@](=O)(O)OP(=O)(O)O)O; CC1=CN(C(=O)
    NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)O;
    O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(
    =C1)C)CC2O; CC1=CN([CH]2C[CH](O)[CH](CO[
    P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O; CC1
    =CN([C@H]2C[C@H](O)[C@@H](CO[P@@](O)(=O)
    O[P](O)(O)=O)O2)C(=O)NC1=O    		 THYMIDINE-5'-DIPHOSPHATE
    37861
    TYE
    ZINC000000403178    		 13 C9 H13 N O2 InChI=1S/C9H13NO2/c10-8(6
    -11)5-7-1-3-9(12)4-2-7/h1
    -4,8,11-12H,5-6,10H2/t8-/
    m0/s1;
    DBLDQZASZZMNSL-QMMMGPOBSA-N    		 c1cc(ccc1CC(CO)N)O; N[CH](CO)Cc1ccc(O)cc
    1; Oc1ccc(cc1)CC(N)CO; N[C@H](CO)Cc1ccc(
    O)cc1; c1cc(ccc1C[C@@H](CO)N)O    		 4-[(2S)-2-amino-3-hydroxypropyl]phenol;
    tyrosinol;
    bound form of TYROSINAL
    37862
    TYF
    CHEMBL1162490
    ZINC000000402937    		 3 C9 H10 O4 InChI=1S/C9H10O4/c10-7-3-
    1-6(2-4-7)5-8(11)9(12)13/
    h1-4,8,10-11H,5H2,(H,12,1
    3)/t8-/m0/s1;
    JVGVDSSUAVXRDY-QMMMGPOBSA-N    		 O=C(O)C(O)Cc1ccc(O)cc1; c1cc(ccc1C[C@@H]
    (C(=O)O)O)O; O[C@@H](Cc1ccc(O)cc1)C(O)=O
    ; c1cc(ccc1CC(C(=O)O)O)O; O[CH](Cc1ccc(O
    )cc1)C(O)=O    		 (2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
    37863
    TYG
    CHEMBL5177845    		 1 C15 H13 N3 O S InChI=1S/C15H13N3OS/c1-10
    -3-2-4-12-14(10)17-13(18-
    15(12)19)9-20-11-5-7-16-8
    -6-11/h2-8H,9H2,1H3,(H,17
    ,18,19);
    SLMCMRWSQKTOEX-UHFFFAOYSA-N    		 Cc1cccc2C(=O)NC(=Nc12)CSc3ccncc3; Cc1ccc
    c2c1N=C(NC2=O)CSc3ccncc3; c1cc3c(c(C)c1)
    N=C(CSc2ccncc2)NC3=O    		 8-methyl-2-{[(pyridin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one
    37864
    TYI
    CHEMBL1236469
    DB03374
    ZINC000003861723    		 17 C9 H9 I2 N O3 InChI=1S/C9H9I2NO3/c10-5-
    1-4(2-6(11)8(5)13)3-7(12)
    9(14)15/h1-2,7,13H,3,12H2
    ,(H,14,15)/t7-/m0/s1;
    NYPYHUZRZVSYKL-ZETCQYMHSA-N    		 c1c(cc(c(c1I)O)I)CC(C(=O)O)N; N[CH](Cc1c
    c(I)c(O)c(I)c1)C(O)=O; N[C@@H](Cc1cc(I)c
    (O)c(I)c1)C(O)=O; Ic1cc(cc(I)c1O)CC(C(=O
    )O)N; c1c(cc(c(c1I)O)I)C[C@@H](C(=O)O)N    		 3,5-DIIODOTYROSINE
    37865
    TYJ
    ZINC000098209478    		 0 C10 H13 N O5 InChI=1S/C10H13NO5/c1-11-
    6(10(15)16)2-5-3-8(13)9(1
    4)4-7(5)12/h3-4,6,11-14H,
    2H2,1H3,(H,15,16)/t6-/m0/
    s1;
    ZAUUPGAGAXIMDO-LURJTMIESA-N    		 CN[C@@H](Cc1cc(c(cc1O)O)O)C(=O)O; O=C(O)
    C(NC)Cc1c(O)cc(O)c(O)c1; CN[C@@H](Cc1cc(
    O)c(O)cc1O)C(O)=O; CN[CH](Cc1cc(O)c(O)cc
    1O)C(O)=O; CNC(Cc1cc(c(cc1O)O)O)C(=O)O    		 2,5-dihydroxy-N-methyl-L-tyrosine
    37866
    TYK
    CHEMBL42743
    DB11475
    ZINC000252441679    		 23 C46 H77 N O17 InChI=1S/C46H77NO17/c1-13
    -33-30(22-58-45-42(57-12)
    41(56-11)37(52)26(5)60-45
    )18-23(2)14-15-31(49)24(3
    )19-29(16-17-48)39(25(4)3
    2(50)20-34(51)62-33)64-44
    -38(53)36(47(9)10)40(27(6
    )61-44)63-35-21-46(8,55)4
    3(54)28(7)59-35/h14-15,17
    -18,24-30,32-33,35-45,50,
    52-55H,13,16,19-22H2,1-12
    H3/b15-14+,23-18+/t24-,25
    +,26-,27-,28+,29+,30-,32-
    ,33-,35+,36-,37-,38-,39-,
    40-,41-,42-,43+,44+,45-,4
    6-/m1/s1;
    WBPYTXDJUQJLPQ-VMXQISHHSA-N    		 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O
    [C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(
    O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C
    )C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(=C\
    [C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H]
    (OC)[C@H]4OC)C; O=C4C=CC(=CC(COC1OC(C(O)
    C(OC)C1OC)C)C(OC(=O)CC(O)C(C)C(OC3OC(C)C
    (OC2OC(C)C(O)C(O)(C)C2)C(N(C)C)C3O)C(CC=
    O)CC4C)CC)C; CC[C@@H]1[C@H](\C=C(\C=C\C(
    =O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC
    (=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C
    @H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C
    )O)(C)O)N(C)C)O)CC=O)C)/C)CO[C@H]4[C@@H]
    ([C@@H]([C@@H]([C@H](O4)C)O)OC)OC; CC[CH
    ]1OC(=O)C[CH](O)[CH](C)[CH](O[CH]2O[CH](
    C)[CH](O[CH]3C[C](C)(O)[CH](O)[CH](C)O3)
    [CH]([CH]2O)N(C)C)[CH](CC=O)C[CH](C)C(=O
    )C=CC(=C[CH]1CO[CH]4O[CH](C)[CH](O)[CH](
    OC)[CH]4OC)C; CCC1C(C=C(C=CC(=O)C(CC(C(C
    (C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(
    C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C
    (C(O4)C)O)OC)OC    		 TYLOSIN
    37867
    TYL
    CHEMBL112
    DB00316
    ZINC000013550868    		 11 C8 H9 N O2 InChI=1S/C8H9NO2/c1-6(10)
    9-7-2-4-8(11)5-3-7/h2-5,1
    1H,1H3,(H,9,10);
    RZVAJINKPMORJF-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)O; CC(=O)Nc1ccc(O)cc1;
    O=C(Nc1ccc(O)cc1)C    		 N-(4-HYDROXYPHENYL)ACETAMIDE (TYLENOL)
    37868
    TYM
    DB01831
    ZINC000016051386    		 27 C21 H24 N7 O8 P InChI=1S/C21H24N7O8P/c22-
    12(5-10-6-24-13-4-2-1-3-1
    1(10)13)21(31)36-37(32,33
    )34-7-14-16(29)17(30)20(3
    5-14)28-9-27-15-18(23)25-
    8-26-19(15)28/h1-4,6,8-9,
    12,14,16-17,20,24,29-30H,
    5,7,22H2,(H,32,33)(H2,23,
    25,26)/t12-,14+,16+,17+,2
    0+/m0/s1;
    IFQVDHDRFCKAAW-SQIXAUHQSA-N    		 N[CH](Cc1c[nH]c2ccccc12)C(=O)O[P](O)(=O)
    OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncn
    c45; c1ccc2c(c1)c(c[nH]2)CC(C(=O)OP(=O)(
    O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)N; O=C
    (OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3
    O)C(N)Cc5c4ccccc4nc5; c1ccc2c(c1)c(c[nH]
    2)C[C@@H](C(=O)O[P@](=O)(O)OC[C@@H]3[C@H
    ]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)N;
    N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O[P@@](O)
    (=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cn
    c5c(N)ncnc45    		 TRYPTOPHANYL-5'AMP
    37869
    TYN
    ZINC000006548111    		 0 C15 H16 N4 O4 InChI=1S/C15H16N4O4/c16-1
    0-5-6-12(14-13(10)18-23-1
    9-14)22-9-3-1-8(2-4-9)7-1
    1(17)15(20)21/h1-6,11,18-
    19H,7,16-17H2,(H,20,21)/t
    11-/m0/s1;
    ZNGSFCGILGYFIU-NSHDSACASA-N    		 N[C@@H](Cc1ccc(Oc2ccc(N)c3NONc23)cc1)C(O
    )=O; N[CH](Cc1ccc(Oc2ccc(N)c3NONc23)cc1)
    C(O)=O; O=C(O)C(N)Cc3ccc(Oc2ccc(c1NONc12
    )N)cc3; c1cc(ccc1CC(C(=O)O)N)Oc2ccc(c3c2
    NON3)N; c1cc(ccc1C[C@@H](C(=O)O)N)Oc2ccc
    (c3c2NON3)N    		 AMINOBENZOFURAZAN-O-TYROSINE
    37870
    TYO    		 0 C9 H13 N O5 InChI=1S/C9H13NO5/c10-8(9
    (12)13)6-7(3-4-11)2-1-5-1
    5-14/h1-5,8,11,14H,6,10H2
    ,(H,12,13)/b4-3?,5-1+,7-2
    +/t8-/m0/s1;
    AMEKAKFJYGGFTQ-BFJUJRPPSA-N    		 C([C@@H](C(=O)O)N)C(=C\C=C\OO)C=CO; C(C(
    C(=O)O)N)C(=CC=COO)C=CO; N[CH](CC(C=CO)=
    CC=COO)C(O)=O; O=C(O)C(N)CC(\C=C\O)=C\C=
    C\OO; N[C@@H](CC(/C=C/O)=C/C=C/OO)C(O)=O    		 (4Z,6E)-2-AMINO-7-HYDROPEROXY-4-[(E)-2-HYDROXYVINYL]HEPTA-4,6-DIENOIC ACID
    37871
    TYP
    CHEMBL359788
    DB04520
    ZINC000001629943    		 7 C14 H16 N2 O3 InChI=1S/C14H16N2O3/c17-1
    0-5-3-9(4-6-10)8-11-14(19
    )16-7-1-2-12(16)13(18)15-
    11/h3-6,11-12,17H,1-2,7-8
    H2,(H,15,18)/t11-,12-/m0/
    s1;
    LSGOTAXPWMCUCK-RYUDHWBXSA-N    		 c1cc(ccc1CC2C(=O)N3CCCC3C(=O)N2)O; Oc1cc
    c(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)cc1; c1
    cc(ccc1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2)O;
    O=C1N3C(C(=O)NC1Cc2ccc(O)cc2)CCC3; Oc1c
    cc(C[CH]2NC(=O)[CH]3CCCN3C2=O)cc1    		 CYCLO-(L-TYROSINE-L-PROLINE) INHIBITOR;
    (3S,8AR)-3-(4-HYDROXYBENZYL)HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE
    37872
    TYQ
    DB02928    		 0 C9 H12 N2 O4 InChI=1S/C9H12N2O4/c10-5-
    1-4(2-6(11)9(14)15)7(12)3
    -8(5)13/h1,3,6,12-13H,2,1
    0-11H2,(H,14,15)/t6-/m0/s
    1;
    OIXIYIGKZVEKPI-LURJTMIESA-N    		 N[CH](Cc1cc(N)c(O)cc1O)C(O)=O; N[C@@H](C
    c1cc(N)c(O)cc1O)C(O)=O; c1c(c(cc(c1N)O)O
    )C[C@@H](C(=O)O)N; c1c(c(cc(c1N)O)O)CC(C
    (=O)O)N; O=C(O)C(N)Cc1c(O)cc(O)c(N)c1    		 3-AMINO-6-HYDROXY-TYROSINE
    37873
    TYR
    CHEMBL925
    DB00135
    ZINC000000266964    		 244 C9 H11 N O3 InChI=1S/C9H11NO3/c10-8(9
    (12)13)5-6-1-3-7(11)4-2-6
    /h1-4,8,11H,5,10H2,(H,12,
    13)/t8-/m0/s1;
    OUYCCCASQSFEME-QMMMGPOBSA-N    		 O=C(O)C(N)Cc1ccc(O)cc1; c1cc(ccc1C[C@@H]
    (C(=O)O)N)O; c1cc(ccc1CC(C(=O)O)N)O; N[C
    H](Cc1ccc(O)cc1)C(O)=O; N[C@@H](Cc1ccc(O
    )cc1)C(O)=O    		 TYROSINE
    37874
    TYS
    CHEMBL1236077
    ZINC000002556660    		 2 C9 H11 N O6 S InChI=1S/C9H11NO6S/c10-8(
    9(11)12)5-6-1-3-7(4-2-6)1
    6-17(13,14)15/h1-4,8H,5,1
    0H2,(H,11,12)(H,13,14,15)
    /t8-/m0/s1;
    CIQHWLTYGMYQQR-QMMMGPOBSA-N    		 N[CH](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O; c
    1cc(ccc1C[C@@H](C(=O)O)N)OS(=O)(=O)O; c1
    cc(ccc1CC(C(=O)O)N)OS(=O)(=O)O; N[C@@H](
    Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O; O=C(O)C
    (N)Cc1ccc(OS(=O)(=O)O)cc1    		 O-SULFO-L-TYROSINE
    37875
    TYT
    DB01657    		 0 C18 H20 N2 O4 InChI=1S/C18H20N2O4/c19-1
    3(18(23)24)6-11-7-15(17(2
    2)9-16(11)21)20-14-8-12(1
    4)10-4-2-1-3-5-10/h1-5,9,
    11-14,22H,6-8,19H2,(H,23,
    24)/b20-15+;
    QDTWKLJWNHRCPJ-HMMYKYKNSA-N    		 c1ccc(cc1)C2CC2/N=C/3\CC(C(=O)C=C3O)C[C@
    @H](C(=O)O)N; NC(CC1CC(=NC2CC2c3ccccc3)C
    (=CC1=O)O)C(O)=O; O=C(O)C(N)CC3C(=O)C=C(
    O)/C(=N/C2CC2c1ccccc1)C3; c1ccc(cc1)C2CC
    2N=C3CC(C(=O)C=C3O)CC(C(=O)O)N    		 TYROSINE DERIVATIVE;
    2-AMINO-3-[4-HYDROXY-6-OXO-3-(2-PHENYL-CYCLOPROPYLIMINO)-CYCLOHEXA-1,4-DIENYL]-PROPIONIC ACID
    37876
    TYU
    CHEMBL1236475
    ZINC000001703948    		 8 C9 H16 N2 O6 InChI=1S/C9H16N2O6/c12-3-
    4-6(14)7(15)8(17-4)11-2-1
    -5(13)10-9(11)16/h4-8,12-
    15H,1-3H2,(H,10,16)/t4-,5
    -,6-,7-,8-/m1/s1;
    UCKYOOZPSJFJIZ-FMDGEEDCSA-N    		 C1CN(C(=O)N[C@@H]1O)[C@H]2[C@@H]([C@@H](
    [C@H](O2)CO)O)O; OC[C@H]1O[C@H]([C@H](O)
    [C@@H]1O)N2CC[C@@H](O)NC2=O; OC[CH]1O[CH
    ]([CH](O)[CH]1O)N2CC[CH](O)NC2=O; O=C1N(
    CCC(O)N1)C2OC(C(O)C2O)CO; C1CN(C(=O)NC1O
    )C2C(C(C(O2)CO)O)O    		 TETRAHYDROURIDINE;
    1-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YL)-4- HYDROXY-TETRAHYDRO-PYRIMIDIN-2-ONE
    37877
    TYV
    DB04028
    ZINC000006488820    		 2 C6 H12 O4 InChI=1S/C6H12O4/c1-3-4(7
    )2-5(8)6(9)10-3/h3-9H,2H2
    ,1H3/t3-,4+,5+,6+/m1/s1;
    KYPWIZMAJMNPMJ-VANKVMQKSA-N    		 CC1C(CC(C(O1)O)O)O; C[C@@H]1[C@H](C[C@@H
    ]([C@H](O1)O)O)O; C[CH]1O[CH](O)[CH](O)C
    [CH]1O; OC1C(OC(O)C(O)C1)C; C[C@H]1O[C@H
    ](O)[C@@H](O)C[C@@H]1O    		 alpha-D-Tyvelopyranose;
    alpha-D-Tyvelose;
    3,6-dideoxy-alpha-D-arabino-hexopyranose;
    3,6-dideoxy-alpha-D-mannopyranose;
    3,6-dideoxy-alpha-D-altropyranose;
    3-deoxy-alpha-D-rhamnopyranose;
    D-Tyvelose;
    Tyvelose
    37878
    TYW
    ZINC000059869516    		 0 C9 H13 N O3 InChI=1S/C9H13NO3/c10-8(9
    (12)13)5-6-1-3-7(11)4-2-6
    /h1-4,8-9,11-13H,5,10H2/t
    8-/m0/s1;
    APPGMLFFWAMCJO-QMMMGPOBSA-N    		 N[CH](Cc1ccc(O)cc1)C(O)O; c1cc(ccc1CC(C(
    O)O)N)O; c1cc(ccc1C[C@@H](C(O)O)N)O; Oc1
    ccc(cc1)CC(N)C(O)O; N[C@@H](Cc1ccc(O)cc1
    )C(O)O    		 (2S)-2-amino-3-(4-hydroxyphenyl)propane-1,1-diol
    37879
    TYX    		 0 C11 H14 N2 O3 S InChI=1S/C11H14N2O3S/c12-
    9(11(15)16)6-17-7-10(14)1
    3-8-4-2-1-3-5-8/h1-5,9H,6
    -7,12H2,(H,13,14)(H,15,16
    )/t9-/m0/s1;
    KIOKPANRTZJOEP-VIFPVBQESA-N    		 c1ccc(cc1)NC(=O)CSC[C@@H](C(=O)O)N; N[CH
    ](CSCC(=O)Nc1ccccc1)C(O)=O; N[C@@H](CSCC
    (=O)Nc1ccccc1)C(O)=O; O=C(Nc1ccccc1)CSCC
    (C(=O)O)N; c1ccc(cc1)NC(=O)CSCC(C(=O)O)N    		 S-(2-ANILINO-2-OXOETHYL)-L-CYSTEINE
    37880
    TYY
    DB03631    		 0 C9 H10 N2 O4 InChI=1S/C9H10N2O4/c10-5-
    1-4(2-6(11)9(14)15)7(12)3
    -8(5)13/h1,3,6,10,13H,2,1
    1H2,(H,14,15)/b10-5-/t6-/
    m0/s1;
    FKLZKBKFGLLJJV-HPWAZMHGSA-N    		 O=C1C=C(O)C(=[N@H])C=C1CC(C(=O)O)N; C1=C
    (C(=O)C=C(C1=N)O)C[C@@H](C(=O)O)N; C1=C(
    C(=O)C=C(C1=N)O)CC(C(=O)O)N; N[CH](CC1=C
    C(=N)C(=CC1=O)O)C(O)=O; N[C@@H](CC1=CC(=
    N)C(=CC1=O)O)C(O)=O    		 3-(4-HYDROXY-3-IMINO-6-OXO-CYCLOHEXA-1,4-DIENYL)-ALANINE
    37881
    TYZ
    CHEMBL112687
    DB04500
    ZINC000000000226    		 13 C9 H9 N O3 InChI=1S/C9H9NO3/c1-6(11)
    10-8-4-2-7(3-5-8)9(12)13/
    h2-5H,1H3,(H,10,11)(H,12,
    13);
    QCXJEYYXVJIFCE-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)C(=O)O; O=C(Nc1ccc(cc1)
    C(=O)O)C; CC(=O)Nc1ccc(cc1)C(O)=O    		 PARA ACETAMIDO BENZOIC ACID
    37882
    TZ0
    CHEMBL3701238
    DB15149
    ZINC000207800318    		 6 C22 H22 N6 O3 InChI=1S/C22H22N6O3/c1-4-
    19(29)27-8-7-15(12-27)28-
    22-20(21(23)24-13-25-22)1
    8(26-28)6-5-14-9-16(30-2)
    11-17(10-14)31-3/h4,9-11,
    13,15H,1,7-8,12H2,2-3H3,(
    H2,23,24,25)/t15-/m0/s1;
    KEIPNCCJPRMIAX-HNNXBMFYSA-N    		 COc1cc(OC)cc(c1)C#Cc2nn([CH]3CCN(C3)C(=O
    )C=C)c4ncnc(N)c24; COc1cc(OC)cc(c1)C#Cc2
    nn([C@H]3CCN(C3)C(=O)C=C)c4ncnc(N)c24; C
    Oc1cc(OC)cc(c1)C#Cc3c2c(ncnc2N)n(n3)C4CN
    (CC4)C([C@H]=C)=O; COc1cc(cc(c1)OC)C#Cc2
    c3c(ncnc3n(n2)[C@H]4CCN(C4)C(=O)C=C)N; C
    Oc1cc(cc(c1)OC)C#Cc2c3c(ncnc3n(n2)C4CCN(
    C4)C(=O)C=C)N    		 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one
    37883
    TZ1
    ZINC000001043169    		 1 C16 H9 Cl N4 O S3 InChI=1S/C16H9ClN4OS3/c17
    -9-3-4-10-11(8-9)18-6-5-1
    2(10)24-16-21-20-15(25-16
    )19-14(22)13-2-1-7-23-13/
    h1-8H,(H,19,20,22);
    KWDHWMGDHBBJIA-UHFFFAOYSA-N    		 c1cc(sc1)C(=O)Nc2nnc(s2)Sc3ccnc4c3ccc(c4
    )Cl; Clc4ccc3c(Sc1nnc(s1)NC(=O)c2sccc2)c
    cnc3c4; Clc1ccc2c(Sc3sc(NC(=O)c4sccc4)nn
    3)ccnc2c1    		 N-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}thiophene-2-carboxamide
    37884
    TZ2
    CHEMBL4749021
    ZINC000225586270    		 4 C15 H17 N5 InChI=1S/C15H17N5/c16-20-
    18-10-9-17-15-11-5-1-3-7-
    13(11)19-14-8-4-2-6-12(14
    )15/h1,3,5,7H,2,4,6,8-10H
    2,(H,17,19);
    ANJRGTMSMVLPLB-UHFFFAOYSA-N    		 [N-]=[N+]=NCCNc1c2CCCCc2nc3ccccc13; c1cc
    c2c(c1)c(c3c(n2)CCCC3)NCCN=[N+]=[N-]    		 ~{N}-(2-azidoethyl)-1,2,3,4-tetrahydroacridin-9-amine
    37885
    TZ3    		 2 C32 H36 N2 O2 S InChI=1S/C32H36N2O2S/c1-2
    -17-33-18-14-23(21-33)22-
    37-28-11-8-24(9-12-28)30-
    29-13-10-27(35)19-26(29)2
    0-32(15-16-32)34(30)31(36
    )25-6-4-3-5-7-25/h3-13,19
    ,23,30,35H,2,14-18,20-22H
    2,1H3/t23-,30+/m0/s1;
    FFOWVMHPRGKVKO-YUDQIZAISA-N    		 CCCN1CCC(C1)CSc2ccc(cc2)C3c4ccc(cc4CC5(N
    3C(=O)c6ccccc6)CC5)O; CCCN1CC[C@@H](C1)C
    Sc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6
    ccccc6)CC5)O; CCCN1CCC(C1)CSc1ccc(cc1)C1
    c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1; CCCN
    1CC[CH](CSc2ccc(cc2)[CH]3N(C(=O)c4ccccc4
    )C5(CC5)Cc6cc(O)ccc36)C1; CCCN1CC[C@H](C
    Sc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)
    Cc6cc(O)ccc36)C1    		 {(1'R)-6'-hydroxy-1'-[4-({[(3S)-1-propylpyrrolidin-3-yl]methyl}sulfanyl)phenyl]-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl}(phenyl)methanone
    37886
    TZ4
    CHEMBL455333
    DB02226
    ZINC000038377621    		 12 C42 H45 N8 InChI=1S/C42H44N8/c43-30-
    19-21-33-34-22-20-31(44)2
    7-40(34)50(42(37(33)26-30
    )29-12-4-3-5-13-29)24-11-
    2-1-6-14-32-28-49(48-47-3
    2)25-23-45-41-35-15-7-9-1
    7-38(35)46-39-18-10-8-16-
    36(39)41/h3-5,7,9,12-13,1
    5,17,19-22,26-28,44H,1-2,
    6,8,10-11,14,16,18,23-25,
    43H2,(H,45,46)/p+1;
    NAARZDJZGYBXKL-UHFFFAOYSA-O    		 n2c1c(cccc1)c(c3c2CCCC3)NCCn4nnc(c4)CCCC
    CC[n+]8c5cc(N)ccc5c6ccc(N)cc6c8c7ccccc7;
    Nc1ccc2c3ccc(N)cc3[n+](CCCCCCc4cn(CCNc5
    c6CCCCc6nc7ccccc57)nn4)c(c8ccccc8)c2c1;
    c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CCCCC
    Cc5cn(nn5)CCNc6c7ccccc7nc8c6CCCC8)N)N    		 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHENANTHRIDINIUM
    37887
    TZ5
    CHEMBL117651
    DB03005
    ZINC000027091884    		 10 C42 H45 N8 InChI=1S/C42H44N8/c43-30-
    19-21-33-34-22-20-31(44)2
    7-40(34)49(42(37(33)26-30
    )29-12-4-3-5-13-29)24-11-
    2-1-6-14-32-28-46-48-50(3
    2)25-23-45-41-35-15-7-9-1
    7-38(35)47-39-18-10-8-16-
    36(39)41/h3-5,7,9,12-13,1
    5,17,19-22,26-28,44H,1-2,
    6,8,10-11,14,16,18,23-25,
    43H2,(H,45,47)/p+1;
    ISUOMOOYAOQQPZ-UHFFFAOYSA-O    		 c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CCCCC
    Cc5cnnn5CCNc6c7ccccc7nc8c6CCCC8)N)N; n2c
    1c(cccc1)c(c3c2CCCC3)NCCn4nncc4CCCCCC[n+
    ]8c5cc(N)ccc5c6ccc(N)cc6c8c7ccccc7; Nc1c
    cc2c3ccc(N)cc3[n+](CCCCCCc4cnnn4CCNc5c6C
    CCCc6nc7ccccc57)c(c8ccccc8)c2c1    		 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-5-YL]HEXYL]-PHENANTHRIDINIUM
    37888
    TZ6    		 2 C17 H18 F2 N2 O4 Ru2 InChI=1S/C13H10F2N2.2C2H4
    O2.2Ru/c14-10-1-5-12(6-2-
    10)16-9-17-13-7-3-11(15)4
    -8-13;2*1-2(3)4;;/h1-8H,9
    H2;2*2H,1H3;;/q3*-2;2*+3;
    NOQXZAUOMFZMHS-UHFFFAOYSA-N    		 CC1O[Ru]23N(CN([Ru]2(O1)OC(O3)C)c4ccc(cc
    4)F)c5ccc(cc5)F; CC1O[Ru]23OC(C)O[Ru]2(O
    1)N(CN3c4ccc(F)cc4)c5ccc(F)cc5    		 9,11-bis(4-fluorophenyl)-3,7-dimethyl-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane
    37889
    TZ7
    CHEMBL5180051    		 2 C16 H20 N2 O2 S InChI=1S/C16H20N2O2S/c1-1
    0-3-2-4-13-15(10)17-14(18
    -16(13)20)9-21-12-7-5-11(
    19)6-8-12/h2-4,11-12,19H,
    5-9H2,1H3,(H,17,18,20)/t1
    1-,12-;
    OSFGFBLRIXHPSO-HAQNSBGRSA-N    		 Cc1cccc2c1N=C(NC2=O)CSC3CCC(CC3)O; Cc1cc
    cc2C(=O)NC(=Nc12)CS[C@H]3CC[C@H](O)CC3;
    Cc1cccc2C(=O)NC(=Nc12)CS[CH]3CC[CH](O)CC
    3; c3cc2C(=O)NC(CSC1CCC(CC1)O)=Nc2c(C)c3    		 2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}-8-methylquinazolin-4(3H)-one
    37890
    TZ8    		 4 C17 H30 N4 O6 S2 InChI=1S/C17H30N4O6S2/c1-
    2-3-4-5-8-19-17(28)29-10-
    12(15(25)20-9-14(23)24)21
    -13(22)7-6-11(18)16(26)27
    /h11-12H,2-10,18H2,1H3,(H
    ,19,28)(H,20,25)(H,21,22)
    (H,23,24)(H,26,27)/t11-,1
    2+/m1/s1;
    XOLGYJMCQDFBBU-NEPJUHHUSA-N    		 CCCCCCNC(=S)SCC(C(=O)NCC(=O)O)NC(=O)CCC(
    C(=O)O)N; CCCCCCNC(=S)SC[C@H](NC(=O)CC[C
    @@H](N)C(O)=O)C(=O)NCC(O)=O; CCCCCCNC(=S
    )SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O
    )=O; CCCCCCNC(=S)SC[C@@H](C(=O)NCC(=O)O)
    NC(=O)CC[C@H](C(=O)O)N    		 (2~{R})-2-azanyl-5-[[(2~{R})-3-(hexylcarbamothioylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
    37891
    TZ9
    ZINC000039941619    		 5 C9 H6 F2 O InChI=1S/C9H6F2O/c10-7-4-
    6-2-1-3-12-9(6)8(11)5-7/h
    1-2,4-5H,3H2;
    DRQKJKGKLYCHHB-UHFFFAOYSA-N    		 c1c(cc(c2c1C=CCO2)F)F; Fc1cc(F)c2OCC=Cc2
    c1    		 6,8-bis(fluoranyl)chromene
    37892
    TZA
    ZINC000100032480    		 2 C10 H16 N2 O2 InChI=1S/C10H16N2O2/c11-8
    -4-1-7(2-5-8)3-6-9(12)10(
    13)14/h1-2,4-5,7-9H,3,6,1
    1-12H2,(H,13,14)/t7-,8-,9
    -/m0/s1;
    LAJWZJCOWPUSOA-CIUDSAMLSA-N    		 C1=CC(C=CC1CCC(C(=O)O)N)N; O=C(O)C(N)CCC
    1C=CC(N)C=C1; C1=CC(C=CC1CC[C@@H](C(=O)O
    )N)N; N[CH](CC[CH]1C=C[CH](N)C=C1)C(O)=O
    ; N[C@@H](CC[C@H]1C=C[C@H](N)C=C1)C(O)=O    		 TRANS-AMICLENOMYCIN;
    2-AMINO-4-(4-AMINO-CYCLOHEXA-2,5-DIENYL)-BUTYRIC ACID
    37893
    TZB
    DB02940
    ZINC000100032679    		 0 C7 H10 N2 O2 S InChI=1S/C7H10N2O2S/c1-2-
    4(8)6-9-5(3-12-6)7(10)11/
    h2,5H,3,8H2,1H3,(H,10,11)
    /b4-2-/t5-/m1/s1;
    FDEYZMSECWCRCN-DWFCDSDJSA-N    		 C\C=C(\C1=N[C@H](CS1)C(=O)O)/N; CC=C(N)C
    1=N[CH](CS1)C(O)=O; CC=C(C1=NC(CS1)C(=O)
    O)N; C\C=C(/N)C1=N[C@H](CS1)C(O)=O; O=C(
    O)C1N=C(SC1)C(\N)=C\C    		 (4S)-2-[(1E)-1-AMINOPROP-1-ENYL]-4,5-DIHYDRO-1,3-THIAZOLE-4-CARBOXYLIC ACID
    37894
    TZC
    DB02048
    ZINC000162503468    		 2 C3 H6 N5 InChI=1S/C3H5N5/c4-3(5)8-
    2-6-1-7-8/h1-2H,(H3,4,5)/
    p+1;
    CDIOIIJXUJXYPB-UHFFFAOYSA-O    		 c1ncn(n1)C(=[NH2+])N; NC(=[NH2+])n1cncn1
    ; n1cnn(C(=[NH2+])\N)c1    		 1,2,4-TRIAZOLE-CARBOXAMIDINE
    37895
    TZD
    CHEMBL403021
    ZINC000013540298    		 58 C12 H18 N4 O8 P2 S InChI=1S/C12H18N4O8P2S/c1
    -7-10(3-4-23-26(21,22)24-
    25(18,19)20)27-12(17)16(7
    )6-9-5-14-8(2)15-11(9)13/
    h5H,3-4,6H2,1-2H3,(H,21,2
    2)(H2,13,14,15)(H2,18,19,
    20);
    ZGJUYGIRPQSCFA-UHFFFAOYSA-N    		 O=C1SC(=C(N1Cc2c(nc(nc2)C)N)C)CCOP(=O)(O
    )OP(=O)(O)O; Cc1ncc(CN2C(=C(CCO[P](O)(=O
    )O[P](O)(O)=O)SC2=O)C)c(N)n1; Cc1ncc(c(n
    1)N)CN2C(=C(SC2=O)CCO[P@@](=O)(O)OP(=O)(
    O)O)C; Cc1ncc(CN2C(=C(CCO[P@](O)(=O)O[P]
    (O)(O)=O)SC2=O)C)c(N)n1; Cc1ncc(c(n1)N)C
    N2C(=C(SC2=O)CCOP(=O)(O)OP(=O)(O)O)C    		 2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DIPHOSPHATE;
    THIAMIN THIAZOLONE DIPHOSPHATE
    37896
    TZE
    CHEMBL1236482
    DB02969
    ZINC000000160790    		 18 C6 H9 N O S InChI=1S/C6H9NOS/c1-5-6(2
    -3-8)9-4-7-5/h4,8H,2-3H2,
    1H3;
    BKAWJIRCKVUVED-UHFFFAOYSA-N    		 Cc1c(scn1)CCO; Cc1ncsc1CCO; OCCc1scnc1C 2-(4-METHYL-THIAZOL-5-YL)-ETHANOL;
    4-METHYL-5-HYDROXYETHYLTHIAZOLE
    37897
    TZF
    CHEMBL3805962
    ZINC000000066097    		 1 C8 H7 N3 O InChI=1S/C8H7N3O/c12-8-3-
    1-7(2-4-8)11-6-9-5-10-11/
    h1-6,12H;
    ZOPIBCDDKMAEII-UHFFFAOYSA-N    		 c1cc(ccc1n2cncn2)O; Oc1ccc(cc1)n2cncn2;
    n1cn(nc1)c2ccc(O)cc2    		 4-(1H-1,2,4-triazol-1-yl)phenol
    37898
    TZG
    CHEMBL1835337
    ZINC000072124890    		 4 C12 H13 Cl N2 O6 InChI=1S/C12H13ClN2O6/c13
    -8-3-7(4-9(14)12(18)19)6(
    1-2-11(16)17)5-10(8)15(20
    )21/h3,5,9H,1-2,4,14H2,(H
    ,16,17)(H,18,19)/t9-/m0/s
    1;
    DRCLPFURMHGQPC-VIFPVBQESA-N    		 N[CH](Cc1cc(Cl)c(cc1CCC(O)=O)[N+]([O-])=
    O)C(O)=O; O=[N+]([O-])c1cc(c(cc1Cl)CC(C(
    =O)O)N)CCC(=O)O; c1c(c(cc(c1[N+](=O)[O-]
    )Cl)C[C@@H](C(=O)O)N)CCC(=O)O; N[C@@H](C
    c1cc(Cl)c(cc1CCC(O)=O)[N+]([O-])=O)C(O)=
    O; c1c(c(cc(c1[N+](=O)[O-])Cl)CC(C(=O)O)
    N)CCC(=O)O    		 (S)-2-amino-3-(2-(2-carboxyethyl)-5-chloro-4-nitrophenyl)propionic acid
    37899
    TZH    		 1 C12 H14 N O4 InChI=1S/C12H14NO4/c1-8-5
    -6-10(13(15)16)11(7-8)17-
    12(14)9-3-2-4-9/h5-7,9H,2
    -4H2,1H3,(H,15,16)/q+1;
    ZPGMMHOSQRVFJE-UHFFFAOYSA-N    		 Cc1ccc(c(c1)OC(=O)C2CCC2)[N+](=O)O; Cc1c
    cc(c(OC(=O)C2CCC2)c1)[N+](O)=O    		 (5-methyl-2-nitro-phenyl) cyclobutanecarboxylate
    37900
    TZI    		 2 C32 H35 F N2 O3 InChI=1S/C32H35FN2O3/c33-
    16-4-17-34-18-13-23(21-34
    )22-38-28-10-7-24(8-11-28
    )30-29-12-9-27(36)19-26(2
    9)20-32(14-15-32)35(30)31
    (37)25-5-2-1-3-6-25/h1-3,
    5-12,19,23,30,36H,4,13-18
    ,20-22H2/t23-,30-/m1/s1;
    IBJKUVPBSMURBB-WVXBCFDCSA-N    		 Oc1ccc2[C@H](N(C(=O)c3ccccc3)C4(CC4)Cc2c
    1)c5ccc(OC[C@@H]6CCN(CCCF)C6)cc5; Oc1ccc
    2[CH](N(C(=O)c3ccccc3)C4(CC4)Cc2c1)c5ccc
    (OC[CH]6CCN(CCCF)C6)cc5; FCCCN1CCC(C1)CO
    c1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1
    ccccc1; c1ccc(cc1)C(=O)N2C(c3ccc(cc3CC24
    CC4)O)c5ccc(cc5)OCC6CCN(C6)CCCF; c1ccc(c
    c1)C(=O)N2[C@@H](c3ccc(cc3CC24CC4)O)c5cc
    c(cc5)OC[C@@H]6CCN(C6)CCCF    		 [(1'R)-1'-(4-{[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
    37901
    TZJ
    ZINC000001038779    		 1 C10 H5 Cl2 N3 O2 S3 InChI=1S/C10H5Cl2N3O2S3/c
    11-8-4-7(10(12)18-8)20(16
    ,17)15-6-3-1-2-5-9(6)14-1
    9-13-5/h1-4,15H;
    NMTCNEQKSRYVGC-UHFFFAOYSA-N    		 Clc1sc(Cl)c(c1)[S](=O)(=O)Nc2cccc3nsnc23
    ; c1cc2c(c(c1)NS(=O)(=O)c3cc(sc3Cl)Cl)ns
    n2; Clc1cc(c(Cl)s1)S(=O)(=O)Nc1cccc2nsnc
    12    		 N-(2,1,3-benzothiadiazol-4-yl)-2,5-dichlorothiophene-3-sulfonamide
    37902
    TZK
    ZINC000000028343    		 1 C11 H15 N O3 S InChI=1S/C11H15NO3S/c1-10
    -2-4-11(5-3-10)16(13,14)1
    2-6-8-15-9-7-12/h2-5H,6-9
    H2,1H3;
    NBTTYMBZXDHFCP-UHFFFAOYSA-N    		 Cc1ccc(cc1)S(=O)(=O)N2CCOCC2; Cc1ccc(cc1
    )[S](=O)(=O)N2CCOCC2    		 4-(4-methylphenyl)sulfonylmorpholine
    37903
    TZL
    DB03087
    ZINC000002510149    		 1 C7 H11 N S InChI=1S/C7H11NS/c1-3-6(2
    )7-8-4-5-9-7/h4-6H,3H2,1-
    2H3/t6-/m1/s1;
    MHJSWOZJMPIGJQ-ZCFIWIBFSA-N    		 CC[CH](C)c1sccn1; CCC(C)c1nccs1; CC[C@@H
    ](C)c1sccn1; CC[C@@H](C)c1nccs1; n1ccsc1
    C(C)CC    		 2-(SEC-BUTYL)THIAZOLE
    37904
    TZM
    CHEMBL3804838
    ZINC000005177701    		 2 C9 H10 N4 InChI=1S/C9H10N4/c10-9-3-
    1-2-8(4-9)5-13-7-11-6-12-
    13/h1-4,6-7H,5,10H2;
    LFINNEVQJQXPHN-UHFFFAOYSA-N    		 Nc1cccc(Cn2cncn2)c1; c1cc(cc(c1)N)Cn2cnc
    n2; n1cn(nc1)Cc2cc(N)ccc2    		 3-(1H-1,2,4-triazol-1-ylmethyl)aniline
    37905
    TZN
    CHEMBL1481149
    ZINC000095616600    		 2 C19 H25 N5 O4 InChI=1S/C19H25N5O4/c1-26
    -15-10-12-13(11-16(15)27-
    2)21-19(22-17(12)20)24-7-
    5-23(6-8-24)18(25)14-4-3-
    9-28-14/h10-11,14H,3-9H2,
    1-2H3,(H2,20,21,22)/t14-/
    m1/s1;
    VCKUSRYTPJJLNI-CQSZACIVSA-N    		 COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)C4
    CCCO4; COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)
    C(=O)[C@H]4CCCO4; COc1cc2nc(nc(N)c2cc1OC
    )N3CCN(CC3)C(=O)[CH]4CCCO4; COc1cc2nc(nc
    (N)c2cc1OC)N3CCN(CC3)C(=O)[C@H]4CCCO4; O
    =C(N3CCN(c2nc1cc(OC)c(OC)cc1c(n2)N)CC3)C
    4OCCC4    		 [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl][(2R)-tetrahydrofuran-2-yl]methanone;
    Terazosin
    37906
    TZO    		 0 C4 H3 N O2 S InChI=1S/C4H3NO2S/c6-4(7)
    3-1-8-2-5-3/h1-2H,(H,6,7);
    HMVYYTRDXNKRBQ-UHFFFAOYSA-N    		 OC(=O)c1cscn1; c1c(ncs1)C(=O)O; O=C(O)c1
    ncsc1    		 1,3-THIAZOLE-4-CARBOXYLIC ACID
    37907
    TZP
    DB03145
    ZINC000001529922    		 12 C6 H10 N O4 P S InChI=1S/C6H10NO4PS/c1-5-
    6(13-4-7-5)2-3-11-12(8,9)
    10/h4H,2-3H2,1H3,(H2,8,9,
    10);
    OCYMERZCMYJQQO-UHFFFAOYSA-N    		 Cc1c(scn1)CCOP(=O)(O)O; O=P(OCCc1scnc1C)
    (O)O; Cc1ncsc1CCO[P](O)(O)=O    		 4-METHYL-5-HYDROXYETHYLTHIAZOLE PHOSPHATE
    37908
    TZQ
    CHEMBL5307644
    ZINC000002521382    		 9 C12 H8 Cl F O4 InChI=1S/C12H8ClFO4/c13-9
    -5-7(1-3-10(9)14)17-6-8-2
    -4-11(18-8)12(15)16/h1-5H
    ,6H2,(H,15,16);
    UXWZMHGDRKKRHC-UHFFFAOYSA-N    		 OC(=O)c1oc(COc2ccc(F)c(Cl)c2)cc1; c1cc(c
    (cc1OCc2ccc(o2)C(=O)O)Cl)F    		 5-[(3-chloranyl-4-fluoranyl-phenoxy)methyl]furan-2-carboxylic acid
    37909
    TZR    		 2 C13 H17 N O2 InChI=1S/C13H17NO2/c1-10(
    16)14-7-12(9-15)13(8-14)1
    1-5-3-2-4-6-11/h2-6,12-13
    ,15H,7-9H2,1H3/t12-,13+/m
    1/s1;
    AHYYDCAAWMKXAQ-OLZOCXBDSA-N    		 CC(=O)N1C[C@@H]([C@@H](C1)c2ccccc2)CO; C
    C(=O)N1CC(C(C1)c2ccccc2)CO; CC(=O)N1C[C@
    H](CO)[C@@H](C1)c2ccccc2; CC(=O)N1C[CH](
    CO)[CH](C1)c2ccccc2; OCC1CN(CC1c1ccccc1)
    C(=O)C    		 1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethan-1-one
    37910
    TZS    		 2 C16 H25 N5 O4 S InChI=1S/C16H25N5O4S/c1-2
    4-14-7-12-13(8-15(14)25-2
    )18-10-19-16(12)21-5-3-11
    (4-6-21)9-20-26(17,22)23/
    h10-11,20H,3-9H2,1-2H3,(H
    2,17,22,23);
    FJBBCXRRTSLXGK-UHFFFAOYSA-N    		 c21c(ncnc1CC(OC)=C(C2)OC)N3CCC(CC3)CNS(=
    O)(N)=O; COC1=C(Cc2c(C1)ncnc2N3CCC(CC3)C
    N[S](N)(=O)=O)OC; COC1=C(Cc2c(c(ncn2)N3C
    CC(CC3)CNS(=O)(=O)N)C1)OC    		 N-{[1-(6,7-dimethoxy-5,8-dihydroquinazolin-4-yl)piperidin-4-yl]methyl}sulfuric diamide
    37911
    TZT
    ZINC000058638831    		 2 C39 H67 N5 O6 InChI=1S/C39H67N5O6/c1-13
    -27(6)35(43(10)39(48)33(2
    5(2)3)41-38(47)34(26(4)5)
    42(8)9)31(49-11)24-32(45)
    44-23-17-20-30(44)36(50-1
    2)28(7)37(46)40-22-21-29-
    18-15-14-16-19-29/h14-16,
    18-19,25-28,30-31,33-36H,
    13,17,20-24H2,1-12H3,(H,4
    0,46)(H,41,47)/t27-,28+,3
    0+,31+,33+,34+,35+,36-/m1
    /s1;
    DZMVCVHATYROOS-NRDHIEEJSA-N    		 CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NCCc2c
    cccc2)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C
    )C)N(C)C; CC[C@@H](C)[C@@H]([C@H](CC(=O)
    N1CCC[C@H]1[C@H](OC)[C@H](C)C(=O)NCCc2cc
    ccc2)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)
    C)N(C)C)C(C)C; O=C(N2C(C(OC)C(C(=O)NCCc1
    ccccc1)C)CCC2)CC(OC)C(N(C(=O)C(NC(=O)C(N
    (C)C)C(C)C)C(C)C)C)C(C)CC; CC[CH](C)[CH]
    ([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=
    O)NCCc2ccccc2)OC)N(C)C(=O)[CH](NC(=O)[CH
    ](C(C)C)N(C)C)C(C)C; CC[C@@H](C)[C@@H]([
    C@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C)C(=
    O)NCCc2ccccc2)OC)OC)N(C)C(=O)[C@H](C(C)C
    )NC(=O)[C@H](C(C)C)N(C)C    		 SOBLIDOTIN;
    TZT-1027
    37912
    TZU    		 5 C17 H16 O5 InChI=1S/C17H16O5/c1-9-6-
    14(21-16(9)18)20-8-13-12-
    7-10-4-2-3-5-11(10)15(12)
    22-17(13)19/h2-6,12-15H,7
    -8H2,1H3/t12-,13+,14-,15-
    /m1/s1;
    SBWWVZFWHGNNPM-LXTVHRRPSA-N    		 CC1=C[CH](OC[CH]2[CH]3Cc4ccccc4[CH]3OC2=
    O)OC1=O; CC1=CC(OC1=O)OCC2C3Cc4ccccc4C3O
    C2=O; CC1=C[C@H](OC[C@H]2[C@H]3Cc4ccccc4
    [C@H]3OC2=O)OC1=O; CC1=C[C@@H](OC1=O)OC[
    C@H]2[C@H]3Cc4ccccc4[C@H]3OC2=O; O=C1OC2
    C(Cc3ccccc32)C1COC1C=C(C)C(=O)O1    		 (3R,3aR,8bS)-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methyl)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one;
    GR24
    37913
    TZV    		 2 C16 H15 N3 O4 S InChI=1S/C16H15N3O4S/c1-2
    2-13-6-7-14-15(10-13)18-9
    -8-16(14)23-12-4-2-11(3-5
    -12)19-24(17,20)21/h2-10,
    19H,1H3,(H2,17,20,21);
    YDPVHBWULHMYJX-UHFFFAOYSA-N    		 COc1ccc2c(Oc3ccc(N[S](N)(=O)=O)cc3)ccnc2
    c1; c1cc(NS(=O)(=O)N)ccc1Oc3c2ccc(OC)cc2
    ncc3; COc1ccc2c(ccnc2c1)Oc3ccc(cc3)NS(=O
    )(=O)N    		 N-{4-[(7-methoxyquinolin-4-yl)oxy]phenyl}sulfuric diamide
    37914
    TZW    		 1 C12 H14 N2 O4 InChI=1S/C12H14N2O4/c15-8
    -9-1-2-11(14(17)18)12(7-9
    )13-5-3-10(16)4-6-13/h1-2
    ,7-8,10,16H,3-6H2;
    MKCPAHAEDUQJJN-UHFFFAOYSA-N    		 c1cc(c(cc1C=O)N2CCC(CC2)O)N(=O)=O; OC1CC
    N(CC1)c2cc(C=O)ccc2[N](=O)=O    		 4-nitro-3-(4-oxidanylpiperidin-1-yl)benzaldehyde
    37915
    TZX    		 1 C26 H29 N3 O4 InChI=1S/C26H29N3O4/c1-30
    -24-12-17(13-25(31-2)26(2
    4)32-3)21-15-28-16-22-19(
    21)6-11-33-23-14-18(4-5-2
    0(22)23)29-9-7-27-8-10-29
    /h4-5,12-16,27H,6-11H2,1-
    3H3;
    QFFKJPJEWNRMHC-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)c2cncc3c2CCOc4cc(ccc34
    )N5CCNCC5; COc1cc(cc(c1OC)OC)c2cncc-3c2C
    COc4c3ccc(c4)N5CCNCC5    		 9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzoxepino[5,4-c]pyridine
    37916
    TZY
    CHEMBL194322
    DB04797
    ZINC000001491604    		 1 C18 H15 F N4 O InChI=1S/C18H15FN4O/c1-11
    (2)18-22-21-15-8-5-13(9-2
    3(15)18)17-16(20-10-24-17
    )12-3-6-14(19)7-4-12/h3-1
    1H,1-2H3;
    OVCXRBARSPBVMC-UHFFFAOYSA-N    		 CC(C)c1nnc2ccc(cn12)c3ocnc3c4ccc(F)cc4;
    CC(C)c1nnc2n1cc(cc2)c3c(nco3)c4ccc(cc4)F
    ; Fc4ccc(c1ncoc1c3ccc2nnc(n2c3)C(C)C)cc4    		 6-[4-(4-FLUOROPHENYL)-1,3-OXAZOL-5-YL]-3-ISOPROPYL[1,2,4]TRIAZOLO[4,3-A]PYRIDINE;
    TRIAZOLOPYRIDINE
    37917
    TZZ
    CHEMBL1236486
    ZINC000001689472    		 1 C3 H9 O4 P InChI=1S/C3H9O4P/c1-5-8(4
    ,6-2)7-3/h1-3H3;
    WVLBCYQITXONBZ-UHFFFAOYSA-N    		 CO[P](=O)(OC)OC; COP(=O)(OC)OC; O=P(OC)(
    OC)OC    		 TRIMETHYL PHOSPHATE
    37918
    U
    CHEMBL214393
    DB03685
    ZINC000002123545    		 239 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
    37919
    U00    		 1 C37 H48 N3 O12 InChI=1S/C37H48N3O12/c1-4
    5-30-21-27(22-31(46-2)34(
    30)48-4)36(41)50-19-7-15-
    38-13-6-14-39(18-17-38)16
    -8-20-51-37(42)28-23-32(4
    7-3)35(49-5)33(24-28)52-2
    5-26-9-11-29(12-10-26)40(
    43)44/h9-12,21-24H,6-8,13
    -20,25H2,1-5H3,(H,43,44);
    FYGGONUIBVHTIS-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(
    =O)c3cc(OC)c(OC)c(OCc4ccc(cc4)[N](O)=O)c
    3)CC2; COc1cc(cc(c1OC)OC)C(=O)OCCCN2CCCN
    (CC2)CCCOC(=O)c3cc(c(c(c3)OCc4ccc(cc4)[N
    ](=O)O)OC)OC    		 3-[4-[3-[3,4-dimethoxy-5-[[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]methoxy]phenyl]carbonyloxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate
    37920
    U01
    DB08662
    ZINC000016051572    		 1 C19 H17 Br O3 InChI=1S/C19H17BrO3/c1-11
    (2)16(12-7-9-13(20)10-8-1
    2)17-18(21)14-5-3-4-6-15(
    14)23-19(17)22/h3-11,16,2
    1H,1-2H3/t16-/m0/s1;
    KGDWLSFLMSFPSU-INIZCTEOSA-N    		 CC(C)[CH](c1ccc(Br)cc1)C2=C(O)c3ccccc3OC
    2=O; CC(C)[C@@H](c1ccc(cc1)Br)C2=C(c3ccc
    cc3OC2=O)O; CC(C)C(c1ccc(cc1)Br)C2=C(c3c
    cccc3OC2=O)O; CC(C)[C@@H](c1ccc(Br)cc1)C
    2=C(O)c3ccccc3OC2=O; Brc1ccc(cc1)C(C2=C(
    O)c3c(OC2=O)cccc3)C(C)C    		 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE;
    PARA-BROMOPHENYL ANALOGUE OF PHEN-PROCOUMON 3-(ALPHA-ETHYLBENZYL)-4-HYDROXYCOUMARIN
    37921
    U02
    ZINC000058638919    		 2 C33 H38 N2 O6 InChI=1S/C33H38N2O6/c1-5-
    22(18-21-10-7-6-8-11-21)2
    7-20-26(36)30(31(38)40-27
    )29(23-14-15-23)24-12-9-1
    3-25(19-24)35-28(37)16-17
    -34-32(39)41-33(2,3)4/h6-
    15,19-20,22-23,29,36H,5,1
    6-18H2,1-4H3,(H,34,39)(H,
    35,37)/t22-,29+/m1/s1;
    OORLDLMDGJZAFM-MNNSJKJDSA-N    		 CC[C@H](Cc1ccccc1)C2=CC(=C([C@@H](C3C=C3
    )c4cccc(NC(=O)CCNC(=O)OC(C)(C)C)c4)C(=O)
    O2)O; CCC(Cc1ccccc1)C2=CC(=C(C(=O)O2)C(c
    3cccc(c3)NC(=O)CCNC(=O)OC(C)(C)C)C4C=C4)
    O; CC[CH](Cc1ccccc1)C2=CC(=C([CH](C3C=C3
    )c4cccc(NC(=O)CCNC(=O)OC(C)(C)C)c4)C(=O)
    O2)O; CC[C@H](Cc1ccccc1)C2=CC(=C(C(=O)O2
    )[C@H](c3cccc(c3)NC(=O)CCNC(=O)OC(C)(C)C
    )C4C=C4)O; O=C1OC(=CC(O)=C1C(c2cccc(NC(=
    O)CCNC(=O)OC(C)(C)C)c2)C3C=C3)C(Cc4ccccc
    4)CC    		 [2-(3-{[6-(1-BENZYL-PROPYL)-4-HYDROXY-2-OXO-2H-PYRAN-3-YL]-CYCLOPROPYL-METHYL}-PHENYLCARBAMOYL)-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER
    37922
    U03
    DB08663
    ZINC000100036950    		 2 C19 H18 O4 InChI=1S/C19H18O4/c1-3-14
    (12-7-5-4-6-8-12)17-18(20
    )15-10-9-13(22-2)11-16(15
    )23-19(17)21/h4-11,14,20H
    ,3H2,1-2H3/t14-/m0/s1;
    CCPGCKQLIHGSCJ-AWEZNQCLSA-N    		 O=C2Oc1cc(OC)ccc1C(O)=C2C(c3ccccc3)CC; C
    C[CH](c1ccccc1)C2=C(O)c3ccc(OC)cc3OC2=O;
    CCC(c1ccccc1)C2=C(c3ccc(cc3OC2=O)OC)O;
    CC[C@@H](c1ccccc1)C2=C(O)c3ccc(OC)cc3OC2
    =O    		 4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROPYL)-CHROMEN-2-ONE
    37923
    U04
    DB08664
    ZINC000100036952    		 2 C25 H28 N2 O6 InChI=1S/C25H28N2O6/c1-5-
    17(21-22(29)18-11-6-7-12-
    19(18)32-23(21)30)15-9-8-
    10-16(13-15)27-20(28)14-2
    6-24(31)33-25(2,3)4/h6-13
    ,17,29H,5,14H2,1-4H3,(H,2
    6,31)(H,27,28)/t17-/m0/s1;
    QUQQVMVIWCUYFV-KRWDZBQOSA-N    		 CCC(c1cccc(c1)NC(=O)CNC(=O)OC(C)(C)C)C2=
    C(c3ccccc3OC2=O)O; CC[C@@H](c1cccc(NC(=O
    )CNC(=O)OC(C)(C)C)c1)C2=C(O)c3ccccc3OC2=
    O; CC[C@@H](c1cccc(c1)NC(=O)CNC(=O)OC(C)
    (C)C)C2=C(c3ccccc3OC2=O)O; CC[CH](c1cccc
    (NC(=O)CNC(=O)OC(C)(C)C)c1)C2=C(O)c3cccc
    c3OC2=O; O=C(OC(C)(C)C)NCC(=O)Nc1cccc(c1
    )C(C2=C(O)c3c(OC2=O)cccc3)CC    		 ({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-PROPYL]-PHENYLCARBAMOYL}-METHYL)-CARBAMIC ACID TERT-BUTYL ESTER;
    U097410
    37924
    U05
    CHEMBL71927
    DB08665    		 3 C15 H14 N4 O3 InChI=1S/C15H14N4O3/c1-3-
    18-13-9-10(19(21)22)6-7-1
    2(13)17(2)15(20)11-5-4-8-
    16-14(11)18/h4-9H,3H2,1-2
    H3;
    YCFJZPGDTZVVSM-UHFFFAOYSA-N    		 [O-][N+](=O)c2ccc3N(C(=O)c1cccnc1N(c3c2)
    CC)C; CCN1c2cc(ccc2N(C)C(=O)c3cccnc13)[N
    +]([O-])=O; CCN1c2cc(ccc2N(C(=O)c3c1nccc
    3)C)[N+](=O)[O-]    		 6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-B][1,5]BENZODIAZEPIN-5-ONE;
    1051U91
    37925
    U06
    CHEMBL3827532
    ZINC000584905708    		 8 C23 H22 N4 O3 InChI=1S/C23H22N4O3/c1-3-
    19-18(21(24)27-23(25)26-1
    9)6-4-5-17-13-16(11-12-20
    (17)30-2)14-7-9-15(10-8-1
    4)22(28)29/h7-13H,3,5H2,1
    -2H3,(H,28,29)(H4,24,25,2
    6,27);
    KQGRJTMRAQWNLV-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccc(
    cc3)C(=O)O; CCc1nc(N)nc(N)c1C#CCc2cc(ccc
    2OC)c3ccc(cc3)C(O)=O    		 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid;
    3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-biphenyl]-4-carboxylic acid;
    UCP1106
    37926
    U07    		 1 C18 H14 O4 InChI=1S/C18H14O4/c19-15-
    13(11-7-3-1-4-8-11)16(20)
    18(22)14(17(15)21)12-9-5-
    2-6-10-12/h1-10,15,19-21H
    /t15-/m0/s1;
    ODPMSLCGNZJREU-HNNXBMFYSA-N    		 O[C@@H]1C(=C(c2ccccc2)C(=O)C(=C1c3ccccc3
    )O)O; c1ccc(cc1)C2=C(C(=O)C(=C(C2O)O)c3c
    cccc3)O; C2(O)=C(c1ccccc1)C(C(=C(C2O)c3c
    cccc3)O)=O; c1ccc(cc1)C2=C(C(=O)C(=C([C@
    H]2O)O)c3ccccc3)O; O[CH]1C(=C(c2ccccc2)C
    (=O)C(=C1c3ccccc3)O)O    		 (2~5~S)-2~3~,2~5~,2~6~-trihydroxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~(2~5~H)-one
    37927
    U08
    CHEMBL2016757
    DB15686
    ZINC000084586789    		 6 C12 H13 N5 O4 InChI=1S/C12H13N5O4/c13-4
    -12(10(20)9(19)7(3-18)21-
    12)8-2-1-6-11(14)15-5-16-
    17(6)8/h1-2,5,7,9-10,18-2
    0H,3H2,(H2,14,15,16)/t7-,
    9-,10-,12+/m1/s1;
    BRDWIEOJOWJCLU-LTGWCKQJSA-N    		 c1cc(n2c1c(ncn2)N)[C@]3([C@@H]([C@@H]([C
    @H](O3)CO)O)O)C#N; Nc1ncnn2c1ccc2[C@@]3(
    O[C@H](CO)[C@@H](O)[C@H]3O)C#N; Nc1ncnn2
    c1ccc2[C]3(O[CH](CO)[CH](O)[CH]3O)C#N; c
    1cc(n2c1c(ncn2)N)C3(C(C(C(O3)CO)O)O)C#N    		 (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile;
    Remdesivir, reacted form
    37928
    U0A
    ZINC000020385145    		 5 C22 H19 N3 O4 S2 InChI=1S/C22H19N3O4S2/c23
    -31(28,29)16-8-5-14(6-9-1
    6)11-12-24-21(26)15-7-10-
    20-18(13-15)25-22(27)17-3
    -1-2-4-19(17)30-20/h1-10,
    13H,11-12H2,(H,24,26)(H,2
    5,27)(H2,23,28,29);
    SRCNZFOQRLDOBM-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)Nc3cc(ccc3S2)C(=O)NCCc4c
    cc(cc4)S(=O)(=O)N; N[S](=O)(=O)c1ccc(CCN
    C(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2)cc1; c14c
    (cc(cc1)C(=O)NCCc2ccc(cc2)S(N)(=O)=O)NC(
    c3ccccc3S4)=O    		 11-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
    37929
    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
    37930
    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
    37931
    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
    37932
    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
    37933
    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
    37934
    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
    37935
    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
    37936
    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
    37937
    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
    37938
    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
    37939
    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
    37940
    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
    37941
    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
    37942
    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
    37943
    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
    37944
    U0S
    ZINC000096462121    		 1 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
    37945
    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
    37946
    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
    37947
    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
    37948
    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
    37949
    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
    37950
    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
    37951
    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
    37952
    U1    		 0 U InChI=1S/U;
    JFALSRSLKYAFGM-UHFFFAOYSA-N    		 [U] URANIUM ATOM
    37953
    U10
    CHEMBL454801
    DB09270
    ZINC000085427689    		 570 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
    37954
    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
    37955
    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
    37956
    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
    37957
    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
    37958
    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
    37959
    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
    37960
    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
    37961
    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
    37962
    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
    37963
    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
    37964
    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
    37965
    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
    37966
    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
    37967
    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
    37968
    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
    37969
    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
    37970
    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
    37971
    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
    37972
    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
    37973
    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
    37974
    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
    37975
    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
    37976
    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
    37977
    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
    37978
    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
    37979
    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
    37980
    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
    37981
    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
    37982
    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
    37983
    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
    37984
    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
    37985
    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
    37986
    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
    37987
    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
    37988
    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
    37989
    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
    37990
    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
    37991
    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
    37992
    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
    37993
    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
    37994
    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
    37995
    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
    37996
    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
    37997
    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
    37998
    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
    37999
    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
    38000
    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
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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