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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
    38601
    TUK    		 0 C18 H22 N4 O3 S InChI=1S/C18H22N4O3S/c1-2
    6-7-6-13(19)17-21-15(18(2
    5)22(17)10-16(23)24)8-11-
    9-20-14-5-3-2-4-12(11)14/
    h2-5,9,13,17,20H,6-8,10,1
    9H2,1H3,(H,23,24)/t13-,17
    -/m0/s1;
    SKQKCQNQSMQAEW-GUYCJALGSA-N    		 CSCC[C@@H](C1N=C(C(=O)N1CC(=O)O)Cc2c[nH]
    c3c2cccc3)N; CSCC[CH](N)[CH]1N=C(Cc2c[nH
    ]c3ccccc23)C(=O)N1CC(O)=O; CSCCC(C1N=C(C
    (=O)N1CC(=O)O)Cc2c[nH]c3c2cccc3)N; CSCC[
    C@H](N)[C@H]1N=C(Cc2c[nH]c3ccccc23)C(=O)
    N1CC(O)=O    		 2-[2-[(1~{S})-1-azanyl-3-methylsulfanyl-propyl]-4-(1~{H}-indol-3-ylmethyl)-5-oxidanylidene-2~{H}-imidazol-1-yl]ethanal
    38602
    TUL
    CHEMBL345768
    ZINC000005127810    		 1 C4 H4 N2 O S InChI=1S/C4H4N2OS/c7-3-1-
    2-5-4(8)6-3/h1-2H,(H2,5,6
    ,7,8);
    ZEMGGZBWXRYJHK-UHFFFAOYSA-N    		 O=C1C=CNC(=S)N1; O=C1NC(=S)NC=C1; C1=CNC
    (=S)NC1=O    		 2-thioxo-2,3-dihydropyrimidin-4(1H)-one
    38603
    TUM    		 9 C37 H60 N4 O16 InChI=1S/C37H60N4O16/c1-1
    8(2)12-10-8-6-4-5-7-9-11-
    13-23(45)39-26-30(50)27(4
    7)21(54-36(26)57-35-25(38
    -19(3)43)29(49)28(48)22(1
    7-42)55-35)16-20(44)33-31
    (51)32(52)34(56-33)41-15-
    14-24(46)40-37(41)53/h11,
    13-15,18,20-22,25-36,42,4
    4,47-52H,4-10,12,16-17H2,
    1-3H3,(H,38,43)(H,39,45)(
    H,40,46,53)/t20-,21-,22-,
    25-,26-,27+,28-,29-,30-,3
    1+,32-,33-,34-,35-,36+/m1
    /s1;
    YJQCOFNZVFGCAF-DCSBULBVSA-N    		 CC(C)CCCCCCCCC=CC(=O)N[CH]1[CH](O)[CH](O
    )[CH](C[CH](O)[CH]2O[CH]([CH](O)[CH]2O)N
    3C=CC(=O)NC3=O)O[CH]1O[CH]4O[CH](CO)[CH]
    (O)[CH](O)[CH]4NC(C)=O; CC(C)CCCCCCCCC=C
    C(=O)NC1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)NC
    (=O)C)CC(C3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)
    O)O)O; CC(C)CCCCCCCCC=CC(=O)N[C@@H]1[C@H
    ]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H
    ]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H](
    [C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)N
    C4=O)O)O)O)O)O; [C@H](C(=O)NC1C(OC(C(C1O
    )O)CC(C2OC(C(O)C2O)N3C(NC(C=C3)=O)=O)O)O
    C4OC(CO)C(O)C(O)C4NC(C)=O)=CCCCCCCCCC(C)
    C; CC(C)CCCCCCCCC=CC(=O)N[C@@H]1[C@@H](O
    )[C@@H](O)[C@@H](C[C@@H](O)[C@H]2O[C@H](
    [C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)O[C@H]1
    O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4
    NC(C)=O    		 Tunicamycin
    38604
    TUN
    DB08658    		 1 C6 H16 N O3 P InChI=1S/C6H16NO3P/c1-4-7
    (5-2)11(8,9)10-6-3/h4-6H2
    ,1-3H3,(H,8,9);
    DUNFIZRDIMDMIH-UHFFFAOYSA-N    		 CCN(CC)[P@](=O)(O)OCC; CCO[P](O)(=O)N(CC
    )CC; O=P(O)(OCC)N(CC)CC; CCN(CC)P(=O)(O)
    OCC    		 ETHYL HYDROGEN DIETHYLAMIDOPHOSPHATE
    38605
    TUO
    CHEMBL262628
    DB08659    		 1 C15 H14 N4 O3 S InChI=1S/C15H14N4O3S/c16-
    19-15(20)14-13(9-4-2-1-3-
    5-9)11-8-10(23(17,21)22)6
    -7-12(11)18-14/h1-8,18H,1
    6H2,(H,19,20)(H2,17,21,22
    );
    PPDLAUCFAOODER-UHFFFAOYSA-N    		 c1ccc(cc1)c2c3cc(ccc3[nH]c2C(=O)NN)S(=O)
    (=O)N; O=S(=O)(c1cc2c(cc1)nc(c2c3ccccc3)
    C(=O)NN)N; NNC(=O)c1[nH]c2ccc(cc2c1c3ccc
    cc3)[S](N)(=O)=O    		 2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide
    38606
    TUP
    ZINC000004329336    		 1 C6 H11 F O5 InChI=1S/C6H11FO5/c7-3-4(
    9)2(1-8)12-6(11)5(3)10/h2
    -6,8-11H,1H2/t2-,3+,4-,5-
    ,6+/m1/s1;
    BUMRBAMACDBPKO-RXRWUWDJSA-N    		 OC[C@H]1O[C@H](O)[C@H](O)[C@@H](F)[C@@H]
    1O; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1
    )O)O)F)O)O; OC[CH]1O[CH](O)[CH](O)[CH](F
    )[CH]1O; FC1C(C(O)OC(C1O)CO)O; C(C1C(C(C
    (C(O1)O)O)F)O)O    		 3-deoxy-3-fluoro-alpha-D-glucopyranose
    38607
    TUQ
    CHEMBL3770219
    ZINC000584905762    		 1 C20 H24 Cl N5 O2 InChI=1S/C20H24ClN5O2/c1-
    12-16(13(2)26(3)25-12)11-
    19-23-24-20(28-19)17-10-1
    4(21)4-5-18(17)27-15-6-8-
    22-9-7-15/h4-5,10,15,22H,
    6-9,11H2,1-3H3;
    AYWNZLSZEHOECC-UHFFFAOYSA-N    		 Cn1nc(C)c(Cc2oc(nn2)c3cc(Cl)ccc3OC4CCNCC
    4)c1C; Cc1c(c(n(n1)C)C)Cc2nnc(o2)c3cc(cc
    c3OC4CCNCC4)Cl    		 4-(4-chloro-2-{5-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl}phenoxy)piperidine
    38608
    TUR    		 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    4-6(16)8(18)9(19)11(21-4)
    22-10-7(17)5(2-14)23-12(1
    0,20)3-15/h4-11,13-20H,1-
    3H2/t4-,5-,6-,7-,8+,9-,10
    +,11-,12+/m1/s1;
    DRQXUCVJDCRJDB-UGDNZRGBSA-N    		 C(C1C(C(C(C(O1)OC2C(C(OC2(CO)O)CO)O)O)O)
    O)O; OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O
    [C]2(O)CO)[CH](O)[CH](O)[CH]1O; C([C@@H]
    1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@
    H]([C@H](O[C@]2(CO)O)CO)O)O)O)O)O; O(C1C
    (O)C(OC1(O)CO)CO)C2OC(CO)C(O)C(O)C2O; OC
    [C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[
    C@@]2(O)CO)[C@H](O)[C@@H](O)[C@@H]1O    		 3-O-alpha-D-glucopyranosyl-alpha-D-fructofuranose
    38609
    TUS
    CHEMBL5315131
    ZINC000022056037    		 1 C23 H29 N O5 InChI=1S/C23H29NO5/c1-12-
    24-23(18(28)11-25)19(29-1
    2)9-16-15-5-4-13-8-14(26)
    6-7-21(13,2)20(15)17(27)1
    0-22(16,23)3/h6-8,15-17,1
    9-20,25,27H,4-5,9-11H2,1-
    3H3/t15-,16-,17-,19+,20+,
    21-,22-,23+/m0/s1;
    KENSGCYKTRNIST-RVUAFKSESA-N    		 CC1=N[C]2([CH](C[CH]3[CH]4CCC5=CC(=O)C=C
    [C]5(C)[CH]4[CH](O)C[C]23C)O1)C(=O)CO; C
    23(C4C(CC1(C5(C(CC1C4CCC2=CC(C=C3)=O)OC(
    C)=N5)C(CO)=O)C)O)C; CC1=NC2(C(O1)CC3C2(
    CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)CO; C
    C1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(C[C@@
    H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C
    )C(=O)CO; CC1=N[C@@]2([C@@H](C[C@H]3[C@@
    H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)
    C[C@]23C)O1)C(=O)CO    		 (4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8-trimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]oxazol-2-one
    38610
    TUT
    ZINC000584905761    		 1 C21 H24 Cl N3 O3 InChI=1S/C21H24ClN3O3/c1-
    27-17-4-2-3-14(11-17)12-2
    0(23)25-21(26)18-13-15(22
    )5-6-19(18)28-16-7-9-24-1
    0-8-16/h2-6,11,13,16,24H,
    7-10,12H2,1H3,(H2,23,25,2
    6);
    ASGVJWYYPPACHP-UHFFFAOYSA-N    		 COc1cccc(c1)CC(=N)NC(=O)c2cc(ccc2OC3CCNC
    C3)Cl; COc1cccc(CC(=N)NC(=O)c2cc(Cl)ccc2
    OC3CCNCC3)c1; [H]/N=C(\Cc1cccc(c1)OC)/NC
    (=O)c2cc(ccc2OC3CCNCC3)Cl    		 5-chloranyl-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide
    38611
    TUU    		 1 C14 H17 N3 O2 S InChI=1S/C14H17N3O2S/c18-
    20(19,17-8-3-6-15-7-9-17)
    14-11-16-10-12-4-1-2-5-13
    (12)14/h1-2,4-5,10-11,15H
    ,3,6-9H2;
    YLQVZQMUQBENIS-UHFFFAOYSA-N    		 O=[S](=O)(N1CCCNCC1)c2cncc3ccccc23; c1cc
    c2c(c1)cncc2S(=O)(=O)N3CCCNCC3    		 4-(1,4-diazepan-1-ylsulfonyl)isoquinoline
    38612
    TUV
    ZINC000071257352    		 1 C22 H28 O4 InChI=1S/C22H28O4/c1-13-1
    0-18-16-5-4-14-11-15(24)6
    -8-20(14,2)17(16)7-9-21(1
    8,3)22(13,26)19(25)12-23/
    h6-8,11,13,16,18,23,26H,4
    -5,9-10,12H2,1-3H3/t13-,1
    6-,18-,20+,21+,22+/m1/s1;
    ZYTXTXAMMDTYDQ-YDOWFDMNSA-N    		 C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)C3
    =CC[C]2(C)[C]1(O)C(=O)CO; C[C@@H]1C[C@@H
    ]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]
    2(C)[C@@]1(O)C(=O)CO; C[C@@H]1C[C@@H]2[C
    @@H]3CCC4=CC(=O)C=C[C@@]4(C3=CC[C@@]2([C
    @]1(C(=O)CO)O)C)C; C12(C)C=CC(=O)C=C1CCC
    4C2=CCC3(C)C(C(CO)=O)(C(CC34)C)O; CC1CC2
    C3CCC4=CC(=O)C=CC4(C3=CCC2(C1(C(=O)CO)O)
    C)C    		 vamorolone;
    (8alpha,14beta,16alpha,17alpha)-17,21-dihydroxy-16-methylpregna-1,4,9(11)-triene-3,20-dione
    38613
    TUW
    CHEMBL4859962    		 1 C29 H27 Cl F N3 O4 InChI=1S/C29H27ClFN3O4/c1
    -27(2,37)20-11-23-25(24(3
    1)12-20)29(19-4-6-21(30)7
    -5-19,38-17-28(16-35)9-10
    -28)34(26(23)36)15-22-8-3
    -18(13-32)14-33-22/h3-8,1
    1-12,14,35,37H,9-10,15-17
    H2,1-2H3/t29-/m1/s1;
    GDVBWGYVVZIZIR-GDLZYMKVSA-N    		 CC(C)(c1cc2c(c(c1)F)[C@@](N(C2=O)Cc3ccc(
    cn3)C#N)(c4ccc(cc4)Cl)OCC5(CC5)CO)O; CC(
    C)(c1cc2c(c(c1)F)C(N(C2=O)Cc3ccc(cn3)C#N
    )(c4ccc(cc4)Cl)OCC5(CC5)CO)O; CC(C)(O)c1
    cc(F)c2c(c1)C(=O)N(Cc3ccc(cn3)C#N)[C]2(O
    CC4(CO)CC4)c5ccc(Cl)cc5; CC(C)(O)c1cc(F)
    c2c(c1)C(=O)N(Cc3ccc(cn3)C#N)[C@@]2(OCC4
    (CO)CC4)c5ccc(Cl)cc5    		 6-[[(1~{R})-1-(4-chlorophenyl)-7-fluoranyl-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-2-yl]methyl]pyridine-3-carbonitrile
    38614
    TUX
    CHEMBL1236446
    DB01991
    ZINC000058661188    		 3 C22 H41 N O7 InChI=1S/C22H41NO7/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    20(26)30-22-17(14-19(25)2
    3-28)16-29-18(15-24)21(22
    )27/h17-18,21-22,24,27-28
    H,2-16H2,1H3,(H,23,25)/t1
    7-,18+,21+,22+/m0/s1;
    INAPDIIIYSWKOC-XHIHJMKYSA-N    		 CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](CO[C@H](
    CO)[C@H]1O)CC(=O)NO; CCCCCCCCCCCCCC(=O)O
    [CH]1[CH](CO[CH](CO)[CH]1O)CC(=O)NO; O=C
    (NO)CC1C(OC(=O)CCCCCCCCCCCCC)C(O)C(OC1)C
    O; CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](CO[C@
    @H]([C@H]1O)CO)CC(=O)NO; CCCCCCCCCCCCCC(
    =O)OC1C(COC(C1O)CO)CC(=O)NO    		 1,5-ANHYDRO-2-C-(CARBOXYMETHYL-N-HYDROXYAMIDE)-2-DEOXY-3-O-MYRISTOYL-D-GLUCITOL;
    TU-514
    38615
    TUY    		 2 C25 H40 N7 O21 P3 S InChI=1S/C25H40N7O21P3S/c
    1-25(2,18(37)21(38)28-4-3
    -12(33)27-5-6-57-24(41)15
    (35)14(34)23(39)40)8-50-5
    6(47,48)53-55(45,46)49-7-
    11-17(52-54(42,43)44)16(3
    6)22(51-11)32-10-31-13-19
    (26)29-9-30-20(13)32/h9-1
    1,14-18,22,34-37H,3-8H2,1
    -2H3,(H,27,33)(H,28,38)(H
    ,39,40)(H,45,46)(H,47,48)
    (H2,26,29,30)(H2,42,43,44
    )/t11-,14-,15-,16-,17-,18
    +,22-/m1/s1;
    WLCAXJYUSAHDIC-HNBYOPSBSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](
    [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(
    O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@@H]([
    C@H](C(=O)O)O)O)O; CC(C)(CO[P](O)(=O)O[P
    ](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)
    (O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(
    =O)NCCSC(=O)[CH](O)[CH](O)C(O)=O; CC(C)(
    CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C
    @H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc
    23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](
    O)[C@@H](O)C(O)=O; CC(C)(COP(=O)(O)OP(=O
    )(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)
    (O)O)C(C(=O)NCCC(=O)NCCSC(=O)C(C(C(=O)O)
    O)O)O; O(P(=O)(O)OCC1C(OP(=O)(O)O)C(O)C(
    O1)n3cnc2c3ncnc2N)P(OCC(C(C(NCCC(=O)NCCS
    C(=O)C(C(C(O)=O)O)O)=O)O)(C)C)(O)=O    		 (3S,5S,9R,20R,21R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,20, 21-pentahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name);
    Tartryl-CoA
    38616
    TUZ
    CHEMBL4874698    		 1 C28 H26 Cl2 F N3 O4 InChI=1S/C28H26Cl2FN3O4/c
    1-26(2,37)17-11-21-23(22(
    31)12-17)28(16-3-5-18(29)
    6-4-16,38-15-27(9-10-27)2
    5(32)36)34(24(21)35)14-20
    -8-7-19(30)13-33-20/h3-8,
    11-13,37H,9-10,14-15H2,1-
    2H3,(H2,32,36)/t28-/m1/s1;
    QEBHYSMAGWDGTO-MUUNZHRXSA-N    		 CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)c
    n3)[C]2(OCC4(CC4)C(N)=O)c5ccc(Cl)cc5; CC
    (C)(c1cc2c(c(c1)F)[C@@](N(C2=O)Cc3ccc(cn
    3)Cl)(c4ccc(cc4)Cl)OCC5(CC5)C(=O)N)O; CC
    (C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3
    )[C@@]2(OCC4(CC4)C(N)=O)c5ccc(Cl)cc5; CC
    (C)(c1cc2c(c(c1)F)C(N(C2=O)Cc3ccc(cn3)Cl
    )(c4ccc(cc4)Cl)OCC5(CC5)C(=O)N)O    		 1-[[(1~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-1-(4-chlorophenyl)-7-fluoranyl-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
    38617
    TV0    		 1 C9 H13 N3 O5 S InChI=1S/C9H13N3O5S/c10-4
    -1-2-12(8(16)11-4)7-5(14)
    6(15)9(17,3-13)18-7/h1-2,
    5-7,13-15,17H,3H2,(H2,10,
    11,16)/t5-,6+,7-,9+/m1/s1;
    NCKQSFKRXULRQX-AYHNYZOXSA-N    		 NC1=NC(=O)N(C=C1)[CH]2S[C](O)(CO)[CH](O)
    [CH]2O; NC1=NC(=O)N(C=C1)[C@@H]2S[C@@](O
    )(CO)[C@@H](O)[C@H]2O; C1=CN(C(=O)N=C1N)
    [C@H]2[C@@H]([C@@H]([C@@](S2)(CO)O)O)O;
    C1=CN(C(=O)N=C1N)C2C(C(C(S2)(CO)O)O)O    		 4-azanyl-1-[(2~{R},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)thiolan-2-yl]pyrimidin-2-one
    38618
    TV1    		 3 C27 H37 N5 O4 InChI=1S/C27H37N5O4/c1-4-
    27(34,35)13-9-5-6-12-22(3
    0-25(33)19-16-32(2)17-19)
    24-28-15-23(29-24)20-14-1
    8-10-7-8-11-21(18)31-26(2
    0)36-3/h7-8,10-11,14-15,1
    9,22,34-35H,4-6,9,12-13,1
    6-17H2,1-3H3,(H,28,29)(H,
    30,33)/t22-/m0/s1;
    REZJYZJEUVOCFM-QFIPXVFZSA-N    		 CCC(O)(O)CCCCC[C@H](NC(=O)C1CN(C)C1)c2[n
    H]c(cn2)c3cc4ccccc4nc3OC; CCC(CCCCCC(c1[
    nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)C4CN(C4)
    C)(O)O; c1ccc2c(c1)cc(c(n2)OC)c3cnc(n3)C
    (CCCCCC(CC)(O)O)NC(C4CN(C4)C)=O; CCC(CCC
    CC[C@@H](c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC
    (=O)C4CN(C4)C)(O)O; CCC(O)(O)CCCCC[CH](N
    C(=O)C1CN(C)C1)c2[nH]c(cn2)c3cc4ccccc4nc
    3OC    		 N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-1-methylazetidine-3-carboxamide
    38619
    TV2
    CHEMBL3309985
    ZINC000098209469    		 1 C17 H13 N5 O2 InChI=1S/C17H13N5O2/c18-1
    7-20-16-11-3-1-2-4-12(11)
    19-15(22(16)21-17)8-10-5-
    6-13-14(7-10)24-9-23-13/h
    1-7H,8-9H2,(H2,18,21);
    GPDFQUXFCMBYJK-UHFFFAOYSA-N    		 c1ccc2c(c1)c3nc(nn3c(n2)Cc4ccc5c(c4)OCO5
    )N; O1c2ccc(cc2OC1)Cc5nc3ccccc3c4nc(nn45
    )N; Nc1nn2c(Cc3ccc4OCOc4c3)nc5ccccc5c2n1    		 5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine
    38620
    TV3    		 3 C32 H36 N2 O3 InChI=1S/C32H36N2O3/c1-2-
    17-33-18-14-23(21-33)22-3
    7-28-11-8-24(9-12-28)30-2
    9-13-10-27(35)19-26(29)20
    -32(15-16-32)34(30)31(36)
    25-6-4-3-5-7-25/h3-13,19,
    23,30,35H,2,14-18,20-22H2
    ,1H3/t23-,30-/m1/s1;
    YWXZATRLFWYLOV-WVXBCFDCSA-N    		 CCCN1CCC(C1)COc2ccc(cc2)C3c4ccc(cc4CC5(N
    3C(=O)c6ccccc6)CC5)O; CCCN1CC[C@H](C1)CO
    c2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6c
    cccc6)CC5)O; CCCN1CC[C@@H](COc2ccc(cc2)[
    C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc3
    6)C1; CCCN1CC[CH](COc2ccc(cc2)[CH]3N(C(=
    O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1; CCCN
    1CCC(C1)COc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2
    )N1C(=O)c1ccccc1    		 [(1'R)-6'-hydroxy-1'-(4-{[(3R)-1-propylpyrrolidin-3-yl]methoxy}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
    38621
    TV4
    CHEMBL1945020
    ZINC000073198117    		 2 C15 H15 Br F2 N4 O3 S InChI=1S/C15H15BrF2N4O3S/
    c1-2-5-26(24,25)22-11-4-3
    -10(17)12(13(11)18)15(23)
    21-8-6-9(16)14(19)20-7-8/
    h3-4,6-7,22H,2,5H2,1H3,(H
    2,19,20)(H,21,23);
    OJZKGEWGLIEDBZ-UHFFFAOYSA-N    		 Brc2cc(NC(=O)c1c(F)ccc(NS(=O)(=O)CCC)c1F
    )cnc2N; CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=
    O)Nc2cnc(N)c(Br)c2; CCCS(=O)(=O)Nc1ccc(c
    (c1F)C(=O)Nc2cc(c(nc2)N)Br)F    		 N-(6-amino-5-bromopyridin-3-yl)-2,6-difluoro-3-[(propylsulfonyl)amino]benzamide
    38622
    TV5
    CHEMBL4846050    		 1 C27 H25 Cl2 F N2 O4 InChI=1S/C27H25Cl2FN2O4/c
    1-25(2,34)17-11-21-23(22(
    30)12-17)27(36-15-26(35)9
    -10-26,16-3-5-18(28)6-4-1
    6)32(24(21)33)14-20-8-7-1
    9(29)13-31-20/h3-8,11-13,
    34-35H,9-10,14-15H2,1-2H3
    /t27-/m1/s1;
    LAGWUKAFTJACQB-HHHXNRCGSA-N    		 CC(C)(c1cc2c(c(c1)F)[C@@](N(C2=O)Cc3ccc(
    cn3)Cl)(c4ccc(cc4)Cl)OCC5(CC5)O)O; CC(C)
    (O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C
    @@]2(OCC4(O)CC4)c5ccc(Cl)cc5; CC(C)(c1cc
    2c(c(c1)F)C(N(C2=O)Cc3ccc(cn3)Cl)(c4ccc(
    cc4)Cl)OCC5(CC5)O)O; CC(C)(O)c1cc(F)c2c(
    c1)C(=O)N(Cc3ccc(Cl)cn3)[C]2(OCC4(O)CC4)
    c5ccc(Cl)cc5    		 (3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[(1-oxidanylcyclopropyl)methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
    38623
    TV6    		 2 C9 H11 Cl2 N O InChI=1S/C9H11Cl2NO/c1-6(
    12)5-13-9-3-7(10)2-8(11)4
    -9/h2-4,6H,5,12H2,1H3/t6-
    /m0/s1;
    YNVNHWOJYTUTFH-LURJTMIESA-N    		 C[C@H](N)COc1cc(Cl)cc(Cl)c1; C[CH](N)COc
    1cc(Cl)cc(Cl)c1; CC(COc1cc(cc(c1)Cl)Cl)N    		 1-[3,5-bis(chloranyl)phenoxy]propan-2-amine
    38624
    TV7    		 3 C32 H45 N5 O4 InChI=1S/C32H45N5O4/c1-4-
    32(39,40)14-10-6-7-13-26(
    35-29(38)24-20-31(24)15-1
    7-37(5-2)18-16-31)28-33-2
    1-27(34-28)23-19-22-11-8-
    9-12-25(22)36-30(23)41-3/
    h8-9,11-12,19,21,24,26,39
    -40H,4-7,10,13-18,20H2,1-
    3H3,(H,33,34)(H,35,38)/t2
    4-,26+/m1/s1;
    YPIRISRXAGVBOC-RSXGOPAZSA-N    		 CCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC
    (O)(O)CC)c3[nH]c(cn3)c4cc5ccccc5nc4OC; C
    CC(CCCCCC(c1[nH]c(cn1)c2cc3ccccc3nc2OC)N
    C(=O)C4CC45CCN(CC5)CC)(O)O; CCC(CCCCC[C@
    @H](c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)[
    C@H]4CC45CCN(CC5)CC)(O)O; C(C)C(CCCCCC(c
    3ncc(c1c(nc2c(c1)cccc2)OC)n3)NC(=O)C5CC4
    5CCN(CC)CC4)(O)O; CCN1CCC2(CC1)C[CH]2C(=
    O)N[CH](CCCCCC(O)(O)CC)c3[nH]c(cn3)c4cc5
    ccccc5nc4OC    		 (1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide
    38625
    TV8    		 1 C12 H17 N5 O4 InChI=1S/C12H17N5O4/c1-13
    -10-7-11(15-4-14-10)17(5-
    16-7)12-9(20-2)8(19)6(3-1
    8)21-12/h4-6,8-9,12,18-19
    H,3H2,1-2H3,(H,13,14,15)/
    t6-,8+,9-,12-/m1/s1;
    GRYSXUXXBDSYRT-IQEPQDSISA-N    		 CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)OC; C
    Nc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@H]([C@
    H](O3)CO)O)OC; CNc1ncnc2n(cnc12)[C@@H]3O
    [C@H](CO)[C@H](O)[C@H]3OC; CNc1ncnc2n(cn
    c12)[CH]3O[CH](CO)[CH](O)[CH]3OC    		 (2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
    38626
    TV9
    ZINC000058277865    		 2 C11 H14 N2 O InChI=1S/C11H14N2O/c1-8(1
    0-3-2-6-12-7-10)13-11(14)
    9-4-5-9/h2-3,6-9H,4-5H2,1
    H3,(H,13,14)/t8-/m0/s1;
    XMSIZXIEDPYJDR-QMMMGPOBSA-N    		 CC(c1cccnc1)NC(=O)C2CC2; CC(NC(=O)C1CC1)
    c1cccnc1; C[C@@H](c1cccnc1)NC(=O)C2CC2;
    C[C@H](NC(=O)C1CC1)c2cccnc2; C[CH](NC(=O
    )C1CC1)c2cccnc2    		 N-[(1S)-1-(pyridin-3-yl)ethyl]cyclopropanecarboxamide
    38627
    TVA
    ZINC000263621020    		 0 C13 H22 N2 O3 S InChI=1S/C13H22N2O3S/c1-2
    -4-11(13(17)18)15-8-12(16
    )10(14)7-9-5-3-6-19-9/h3,
    5-6,10-12,15-16H,2,4,7-8,
    14H2,1H3,(H,17,18)/t10-,1
    1-,12+/m0/s1;
    SBDMCSLKBJNTHB-SDDRHHMPSA-N    		 CCC[C@H](NC[C@@H](O)[C@@H](N)Cc1sccc1)C(
    O)=O; CCC[C@@H](C(=O)O)NC[C@H]([C@H](Cc1
    cccs1)N)O; O=C(O)C(NCC(O)C(N)Cc1sccc1)CC
    C; CCC[CH](NC[CH](O)[CH](N)Cc1sccc1)C(O)
    =O; CCCC(C(=O)O)NCC(C(Cc1cccs1)N)O    		 N-[(2R,3S)-3-amino-2-hydroxy-4-(thiophen-2-yl)butyl]-L-norvaline
    38628
    TVB    		 1 C17 H17 N O3 S InChI=1S/C17H17NO3S/c1-13
    -6-9-15-4-2-3-5-17(15)18(
    13)22(20,21)16-10-7-14(12
    -19)8-11-16/h2-5,7-8,10-1
    3H,6,9H2,1H3/t13-/m1/s1;
    RSNAWSDGPBFBEZ-CYBMUJFWSA-N    		 CC1CCc2ccccc2N1S(=O)(=O)c3ccc(cc3)C=O; C
    [C@@H]1CCc2ccccc2N1S(=O)(=O)c3ccc(cc3)C=
    O; C[C@@H]1CCc2ccccc2N1[S](=O)(=O)c3ccc(
    C=O)cc3; C[CH]1CCc2ccccc2N1[S](=O)(=O)c3
    ccc(C=O)cc3    		 4-[[(2~{R})-2-methyl-3,4-dihydro-2~{H}-quinolin-1-yl]sulfonyl]benzaldehyde
    38629
    TVC
    CHEMBL4159328
    ZINC000002529015    		 3 C17 H12 O2 InChI=1S/C17H12O2/c18-17(
    19)16-7-3-6-14(11-16)15-9
    -8-12-4-1-2-5-13(12)10-15
    /h1-11H,(H,18,19);
    QOPDOKREBSOVNG-UHFFFAOYSA-N    		 OC(=O)c1cccc(c1)c2ccc3ccccc3c2; c1ccc2cc
    (ccc2c1)c3cccc(c3)C(=O)O    		 3-naphthalen-2-ylbenzoic acid
    38630
    TVD    		 2 C10 H18 N2 O6 InChI=1S/C10H18N2O6/c1-4(
    14)11-7-9(17)8(16)6(3-13)
    18-10(7)12-5(2)15/h6-10,1
    3,16-17H,3H2,1-2H3,(H,11,
    14)(H,12,15)/t6-,7-,8-,9-
    ,10-/m1/s1;
    MVMHZICMHUYFIW-VVULQXIFSA-N    		 CC(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1
    NC(C)=O; CC(=O)NC1C(C(C(OC1NC(=O)C)CO)O)
    O; CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@
    H]1NC(=O)C)CO)O)O; CC(=O)N[C@@H]1O[C@H](
    CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O; O=C(C
    )NC1C(O)C(O)C(OC1NC(C)=O)CO    		 N-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosylamine
    38631
    TVE    		 2 C22 H27 N3 O7 S InChI=1S/C22H27N3O7S/c1-1
    0-17(15(9-26)11(2)27)25-1
    8(22(31)32)19(10)33-14-7-
    16(23-8-14)20(28)24-13-5-
    3-4-12(6-13)21(29)30/h3-6
    ,9-11,14-16,18-19,23,27H,
    7-8H2,1-2H3,(H,24,28)(H,2
    9,30)(H,31,32)/t10-,11-,1
    4?,15-,16?,18-,19-/m1/s1;
    IYAWOFDGKUIGMU-BLNVEPNZSA-N    		 CC1C(C(N=C1C(C=O)C(C)O)C(=O)O)SC2CC(NC2)
    C(=O)Nc3cccc(c3)C(=O)O; C[CH](O)[CH](C=O
    )C1=N[CH]([CH](SC2CNC(C2)C(=O)Nc3cccc(c3
    )C(O)=O)[CH]1C)C(O)=O; C[C@@H](O)[C@@H](
    C=O)C1=N[C@H]([C@H](SC2CNC(C2)C(=O)Nc3cc
    cc(c3)C(O)=O)[C@@H]1C)C(O)=O; C[C@H]1[C@
    H]([C@@H](N=C1[C@H](C=O)[C@@H](C)O)C(=O)
    O)SC2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O    		 (2~{S},3~{R},4~{R})-3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid
    38632
    TVF    		 2 C31 H34 N2 O3 InChI=1S/C31H34N2O3/c1-22
    -13-16-32(21-22)17-18-36-
    27-10-7-23(8-11-27)29-28-
    12-9-26(34)19-25(28)20-31
    (14-15-31)33(29)30(35)24-
    5-3-2-4-6-24/h2-12,19,22,
    29,34H,13-18,20-21H2,1H3/
    t22-,29-/m1/s1;
    ULSUZDNWLGJRBJ-KPURRNSFSA-N    		 CC1CCN(C1)CCOc2ccc(cc2)C3c4ccc(cc4CC5(N3
    C(=O)c6ccccc6)CC5)O; C[C@@H]1CCN(C1)CCOc
    2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6cc
    ccc6)CC5)O; C[CH]1CCN(CCOc2ccc(cc2)[CH]3
    N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1;
    C[C@@H]1CCN(CCOc2ccc(cc2)[C@H]3N(C(=O)c
    4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1; CC1CCN(
    C1)CCOc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C
    (=O)c1ccccc1    		 [(1'R)-6'-hydroxy-1'-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
    38633
    TVG    		 1 C9 H18 O6 InChI=1S/C9H18O6/c1-2-3-1
    4-9-7(13)6(12)8(15-9)5(11
    )4-10/h5-13H,2-4H2,1H3/t5
    -,6-,7-,8+,9-/m1/s1;
    HCLWENMJMONBDC-GOFVFXDOSA-N    		 CCCO[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C
    @H]1O; OC1C(OC(C1O)OCCC)C(CO)O; CCCO[CH]
    1O[CH]([CH](O)CO)[CH](O)[CH]1O; CCCO[C@H
    ]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O)O)O
    ; CCCOC1C(C(C(O1)C(CO)O)O)O    		 propyl beta-D-galactofuranoside
    38634
    TVH
    CHEMBL4852911
    ZINC000072126876    		 4 C26 H22 Cl2 N2 O5 InChI=1S/C26H22Cl2N2O5/c2
    7-19-8-6-18(7-9-19)26(35-
    16-25(15-31)12-13-25)23-2
    1(2-1-3-22(23)28)24(32)29
    (26)14-17-4-10-20(11-5-17
    )30(33)34/h1-11,31H,12-16
    H2/t26-/m1/s1;
    DWRQUFAXBKEFJN-AREMUKBSSA-N    		 c1cc2c(c(c1)Cl)C(N(C2=O)Cc3ccc(cc3)[N+](
    =O)[O-])(c4ccc(cc4)Cl)OCC5(CC5)CO; OCC1(
    CC1)CO[C@]2(N(Cc3ccc(cc3)[N+]([O-])=O)C(
    =O)c4cccc(Cl)c24)c5ccc(Cl)cc5; c1cc2c(c(
    c1)Cl)[C@@](N(C2=O)Cc3ccc(cc3)[N+](=O)[O
    -])(c4ccc(cc4)Cl)OCC5(CC5)CO; OCC1(CC1)C
    O[C]2(N(Cc3ccc(cc3)[N+]([O-])=O)C(=O)c4c
    ccc(Cl)c24)c5ccc(Cl)cc5    		 (3~{R})-4-chloranyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
    38635
    TVI    		 1 C12 H14 Br N5 O2 InChI=1S/C12H14BrN5O2/c13
    -8-1-10(3-14-2-8)20-7-9-6
    -18(17-16-9)11-4-15-5-12(
    11)19/h1-3,6,11-12,15,19H
    ,4-5,7H2/t11-,12-/m1/s1;
    GZDISGCMSVDHKR-VXGBXAGGSA-N    		 O[CH]1CNC[CH]1n2cc(COc3cncc(Br)c3)nn2; O
    [C@@H]1CNC[C@H]1n2cc(COc3cncc(Br)c3)nn2;
    c1c(cncc1Br)OCc2cn(nn2)[C@@H]3CNC[C@H]3
    O; c1c(cncc1Br)OCc2cn(nn2)C3CNCC3O    		 (3~{R},4~{R})-4-[4-[(5-bromanylpyridin-3-yl)oxymethyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol
    38636
    TVJ    		 24 C10 H13 N4 O7 P InChI=1S/C10H13N4O7P/c1-5
    -8(15)7(3-13-14-10(17)9(1
    1)16)6(2-12-5)4-21-22(18,
    19)20/h2-3,15H,4H2,1H3,(H
    2,11,16)(H,14,17)(H2,18,1
    9,20)/b13-3+;
    QXOGMDGTZNDNSY-QLKAYGNNSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/NC(=O)C(=O
    )N)O; Cc1ncc(CO[P](O)(O)=O)c(\C=N\NC(=O)
    C(N)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C=N
    NC(=O)C(=O)N)O; Cc1ncc(CO[P](O)(O)=O)c(C
    =NNC(=O)C(N)=O)c1O    		 [6-methyl-4-[(~{E})-(oxamoylhydrazinylidene)methyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
    38637
    TVK
    CHEMBL5028664    		 1 C28 H27 Cl2 F N2 O4 InChI=1S/C28H27Cl2FN2O4/c
    1-26(2,36)18-11-22-24(23(
    31)12-18)28(17-3-5-19(29)
    6-4-17,37-16-27(15-34)9-1
    0-27)33(25(22)35)14-21-8-
    7-20(30)13-32-21/h3-8,11-
    13,34,36H,9-10,14-16H2,1-
    2H3/t28-/m1/s1;
    WLOCTJJGJPSXJZ-MUUNZHRXSA-N    		 CC(C)(c1cc2c(c(c1)F)C(N(C2=O)Cc3ccc(cn3)
    Cl)(c4ccc(cc4)Cl)OCC5(CC5)CO)O; CC(C)(O)
    c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C]2(
    OCC4(CO)CC4)c5ccc(Cl)cc5; CC(C)(c1cc2c(c
    (c1)F)[C@@](N(C2=O)Cc3ccc(cn3)Cl)(c4ccc(
    cc4)Cl)OCC5(CC5)CO)O; CC(C)(O)c1cc(F)c2c
    (c1)C(=O)N(Cc3ccc(Cl)cn3)[C@@]2(OCC4(CO)
    CC4)c5ccc(Cl)cc5    		 (3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
    38638
    TVL    		 2 C31 H34 N2 O3 InChI=1S/C31H34N2O3/c1-22
    -6-5-17-32(22)18-19-36-27
    -12-9-23(10-13-27)29-28-1
    4-11-26(34)20-25(28)21-31
    (15-16-31)33(29)30(35)24-
    7-3-2-4-8-24/h2-4,7-14,20
    ,22,29,34H,5-6,15-19,21H2
    ,1H3/t22-,29-/m1/s1;
    OHGGEJWEOMFUHC-KPURRNSFSA-N    		 C[CH]1CCCN1CCOc2ccc(cc2)[CH]3N(C(=O)c4cc
    ccc4)C5(CC5)Cc6cc(O)ccc36; CC1CCCN1CCOc2
    ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)C
    C5)O; CC1CCCN1CCOc1ccc(cc1)C1c2ccc(O)cc2
    CC2(CC2)N1C(=O)c1ccccc1; C[C@@H]1CCCN1CC
    Oc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6
    ccccc6)CC5)O; C[C@@H]1CCCN1CCOc2ccc(cc2)
    [C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc
    36    		 [(1'R)-6'-hydroxy-1'-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
    38639
    TVM    		 1 C14 H20 O7 InChI=1S/C14H20O7/c1-19-9
    -4-2-3-8(5-9)7-20-13-11(1
    6)10(6-15)21-14(18)12(13)
    17/h2-5,10-18H,6-7H2,1H3/
    t10-,11+,12-,13+,14-/m1/s
    1;
    UGTWEYDLNXWGMR-XHJNMGKDSA-N    		 COc1cccc(c1)COC2C(C(OC(C2O)O)CO)O; COc1c
    ccc(CO[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)
    [C@@H]2O)c1; COc1cccc(c1)CO[C@H]2[C@H]([
    C@H](O[C@H]([C@@H]2O)O)CO)O; C2(O)C(OCc1
    cc(ccc1)OC)C(C(OC2CO)O)O; COc1cccc(CO[CH
    ]2[CH](O)[CH](O)O[CH](CO)[CH]2O)c1    		 3-O-[(3-methoxyphenyl)methyl]-beta-D-galactopyranose
    38640
    TVN
    ZINC000016052138    		 1 C21 H32 N5 O9 P InChI=1S/C21H32N5O9P/c1-1
    1(2)18(21(31)25-15(19(23)
    29)10-16(22)27)26-20(30)1
    3(9-17(28)24-3)8-12-4-6-1
    4(7-5-12)35-36(32,33)34/h
    4-7,11,13,15,18H,8-10H2,1
    -3H3,(H2,22,27)(H2,23,29)
    (H,24,28)(H,25,31)(H,26,3
    0)(H2,32,33,34)/t13-,15+,
    18+/m1/s1;
    CCEFGGFBPGVHRR-XUWXXGDYSA-N    		 CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N)
    NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)CC(=O)
    NC; CNC(=O)C[CH](Cc1ccc(O[P](O)(O)=O)cc1
    )C(=O)N[CH](C(C)C)C(=O)N[CH](CC(N)=O)C(N
    )=O; CNC(=O)C[C@@H](Cc1ccc(O[P](O)(O)=O)
    cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N
    )=O)C(N)=O; CC(C)C(C(=O)NC(CC(=O)N)C(=O)
    N)NC(=O)C(Cc1ccc(cc1)OP(=O)(O)O)CC(=O)NC
    ; O=C(N)CC(C(=O)N)NC(=O)C(NC(=O)C(CC(=O)
    NC)Cc1ccc(OP(=O)(O)O)cc1)C(C)C    		 N-{(2R)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-valyl-L-aspartamide
    38641
    TVO
    ZINC000223530144    		 1 C13 H18 N2 O InChI=1S/C13H18N2O/c16-13
    -8-14-7-12(13)15-6-5-10-3
    -1-2-4-11(10)9-15/h1-4,12
    -14,16H,5-9H2/t12-,13-/m1
    /s1;
    YOMLWJZQKDDDDV-CHWSQXEVSA-N    		 c1ccc2c(c1)CCN(C2)[C@@H]3CNC[C@H]3O; O[C
    @@H]1CNC[C@H]1N2CCc3ccccc3C2; O[CH]1CNC[
    CH]1N2CCc3ccccc3C2; c1ccc2c(c1)CCN(C2)C3
    CNCC3O    		 (3~{R},4~{R})-4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)pyrrolidin-3-ol
    38642
    TVP
    ZINC000000249636    		 5 C12 H15 N O InChI=1S/C12H15NO/c1-9-7-
    8-11-5-3-4-6-12(11)13(9)1
    0(2)14/h3-6,9H,7-8H2,1-2H
    3/t9-/m0/s1;
    IJTWYLGCGAIGAQ-VIFPVBQESA-N    		 C[C@H]1CCc2ccccc2N1C(=O)C; CC1CCc2ccccc2
    N1C(=O)C; C[CH]1CCc2ccccc2N1C(C)=O; C[C@
    H]1CCc2ccccc2N1C(C)=O; O=C(N2c1ccccc1CCC
    2C)C    		 (2S)-1-ACETYL-2-METHYL-1,2,3,4-TETRAHYDROQUINOLINE
    38643
    TVQ
    ZINC000004642679    		 1 C5 H9 N O S2 InChI=1S/C5H9NOS2/c1-9(7)
    4-2-3-6-5-8/h2-4H2,1H3/t9
    -/m1/s1;
    LELAOEBVZLPXAZ-SECBINFHSA-N    		 C[S@@](=O)CCCN=C=S; CS(=O)CCCN=C=S; C[S]
    (=O)CCCN=C=S    		 1-isothiocyanato-3-methylsulfinyl-propane;
    iberin
    38644
    TVR
    ZINC000295069728    		 1 C10 H12 F N3 O InChI=1S/C10H12FN3O/c1-7-
    5-14(6-9(15)13-7)10-8(11)
    3-2-4-12-10/h2-4,7H,5-6H2
    ,1H3,(H,13,15)/t7-/m0/s1;
    ADIKUTCTGUZIDP-ZETCQYMHSA-N    		 C[C@H]1CN(CC(=O)N1)c2ncccc2F; CC1CN(CC(=
    O)N1)c2c(cccn2)F; C[CH]1CN(CC(=O)N1)c2nc
    ccc2F; C[C@H]1CN(CC(=O)N1)c2c(cccn2)F; F
    c1cccnc1N1CC(=O)NC(C)C1    		 (6S)-4-(3-fluoropyridin-2-yl)-6-methylpiperazin-2-one
    38645
    TVS
    CHEMBL239456
    ZINC000028871852    		 2 C11 H19 N O6 InChI=1S/C11H19NO6/c1-3-4
    -17-11-8(12-6(2)14)10(16)
    9(15)7(5-13)18-11/h3,7-11
    ,13,15-16H,1,4-5H2,2H3,(H
    ,12,14)/t7-,8-,9-,10-,11-
    /m1/s1;
    GFLRLITULFAIEW-ISUQUUIWSA-N    		 CC(=O)NC1C(C(C(OC1OCC=C)CO)O)O; CC(=O)N[
    C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC=C)CO
    )O)O; CC(=O)NC1C(OC[C@H]=C)OC(CO)C(C1O)O
    ; CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](
    CO)O[C@H]1OCC=C; CC(=O)N[CH]1[CH](O)[CH]
    (O)[CH](CO)O[CH]1OCC=C    		 prop-2-en-1-yl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside
    38646
    TVT
    CHEMBL3122113
    ZINC000103260600    		 2 C14 H16 F3 N7 InChI=1S/C14H16F3N7/c1-8-
    10(6-24(23-8)13(2,3)7-18)
    21-12-20-5-9(14(15,16)17)
    11(19-4)22-12/h5-6H,1-4H3
    ,(H2,19,20,21,22);
    ZPPUMAMZIMPJGP-UHFFFAOYSA-N    		 Cc1c(cn(n1)C(C)(C)C#N)Nc2ncc(c(n2)NC)C(F
    )(F)F; CNc1nc(Nc2cn(nc2C)C(C)(C)C#N)ncc1
    C(F)(F)F    		 2-methyl-2-(3-methyl-4-{[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1H-pyrazol-1-yl)propanenitrile;
    2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
    38647
    TVU
    CHEMBL3769688
    ZINC000231374576    		 4 C22 H24 N2 O6 S2 InChI=1S/C22H24N2O6S2/c1-
    24-12-16(13-4-5-17(29-2)1
    8(10-13)30-3)20-15(22(24)
    26)11-19(31-20)21(25)23-1
    4-6-8-32(27,28)9-7-14/h4-
    5,10-12,14H,6-9H2,1-3H3,(
    H,23,25);
    ZJDRXPZROJHILR-UHFFFAOYSA-N    		 CN1C=C(c2c(cc(s2)C(=O)NC3CCS(=O)(=O)CC3)
    C1=O)c4ccc(c(c4)OC)OC; COc1ccc(cc1OC)C2=
    CN(C)C(=O)c3cc(sc23)C(=O)NC4CC[S](=O)(=O
    )CC4    		 N-[1,1-bis(oxidanylidene)thian-4-yl]-7-(3,4-dimethoxyphenyl)-5-methyl-4-oxidanylidene-thieno[3,2-c]pyridine-2-carboxamide
    38648
    TVV    		 2 C9 H14 O6 InChI=1S/C9H14O6/c1-2-3-1
    4-8-6(11)5(4-10)15-9(13)7
    (8)12/h1,5-13H,3-4H2/t5-,
    6+,7-,8+,9-/m1/s1;
    IMIDRHABFPPKJX-QKCLAQEOSA-N    		 OC[CH]1O[CH](O)[CH](O)[CH](OCC#C)[CH]1O;
    C#CCO[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)
    O)CO)O; C1(O)C(O)C(C(C(O1)CO)O)OCC#C; OC
    [C@H]1O[C@@H](O)[C@H](O)[C@@H](OCC#C)[C@
    H]1O; C#CCOC1C(C(OC(C1O)O)CO)O    		 3-O-prop-2-yn-1-yl-beta-D-galactopyranose
    38649
    TVW
    CHEMBL388593
    ZINC000013542589    		 2 C5 H5 N5 InChI=1S/C5H5N5/c6-4-3-1-
    9-10-5(3)8-2-7-4/h1-2H,(H
    3,6,7,8,9,10);
    LHCPRYRLDOSKHK-UHFFFAOYSA-N    		 c1c2c(ncnc2n[nH]1)N; Nc1ncnc2n[nH]cc12 1H-pyrazolo[3,4-d]pyrimidin-4-amine;
    2~{H}-pyrazolo[3,4-d]pyrimidin-4-amine
    38650
    TVX    		 2 C28 H30 N2 O3 InChI=1S/C28H30N2O3/c1-29
    (2)16-17-33-24-11-8-20(9-
    12-24)26-25-13-10-23(31)1
    8-22(25)19-28(14-15-28)30
    (26)27(32)21-6-4-3-5-7-21
    /h3-13,18,26,31H,14-17,19
    H2,1-2H3/t26-/m1/s1;
    NLBLVCCZMFPTPD-AREMUKBSSA-N    		 CN(C)CCOc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N
    1C(=O)c1ccccc1; CN(C)CCOc1ccc(cc1)C2c3cc
    c(cc3CC4(N2C(=O)c5ccccc5)CC4)O; CN(C)CCO
    c1ccc(cc1)[C@H]2N(C(=O)c3ccccc3)C4(CC4)C
    c5cc(O)ccc25; CN(C)CCOc1ccc(cc1)[CH]2N(C
    (=O)c3ccccc3)C4(CC4)Cc5cc(O)ccc25; CN(C)
    CCOc1ccc(cc1)[C@@H]2c3ccc(cc3CC4(N2C(=O)
    c5ccccc5)CC4)O    		 [(1'R)-1'-{4-[2-(dimethylamino)ethoxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
    38651
    TVY    		 1 C14 H21 N O6 InChI=1S/C14H21NO6/c15-6-
    9(8-4-2-1-3-5-8)20-14-13(
    19)12(18)11(17)10(7-16)21
    -14/h1-5,9-14,16-19H,6-7,
    15H2/t9-,10-,11-,12+,13+,
    14+/m1/s1;
    TUDGLRPNTITXOM-TVQXOTEMSA-N    		 NC[CH](O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]
    1O)c2ccccc2; NC[C@@H](O[C@H]1O[C@H](CO)[
    C@@H](O)[C@H](O)[C@@H]1O)c2ccccc2; c1ccc
    (cc1)[C@@H](CN)O[C@@H]2[C@H]([C@H]([C@@H
    ]([C@H](O2)CO)O)O)O; c1cccc(c1)C(OC2C(O)
    C(C(C(O2)CO)O)O)CN; c1ccc(cc1)C(CN)OC2C(
    C(C(C(O2)CO)O)O)O    		 (1S)-2-amino-1-phenylethyl alpha-D-mannopyranoside
    38652
    TVZ
    CHEMBL4159007    		 4 C14 H11 N O3 InChI=1S/C14H11NO3/c15-13
    (16)10-6-4-9(5-7-10)11-2-
    1-3-12(8-11)14(17)18/h1-8
    H,(H2,15,16)(H,17,18);
    NZYMBNSXWYJPEG-UHFFFAOYSA-N    		 NC(=O)c1ccc(cc1)c2cccc(c2)C(O)=O; c1cc(c
    c(c1)C(=O)O)c2ccc(cc2)C(=O)N    		 3-(4-aminocarbonylphenyl)benzoic acid
    38653
    TW0    		 2 C12 H15 N5 O InChI=1S/C12H15N5O/c18-12
    -7-13-6-4-11(12)17-8-10(1
    5-16-17)9-3-1-2-5-14-9/h1
    -3,5,8,11-13,18H,4,6-7H2/
    t11-,12-/m0/s1;
    HOLBWWKPFXUQIH-RYUDHWBXSA-N    		 O[C@H]1CNCC[C@@H]1n2cc(nn2)c3ccccn3; c1c
    cnc(c1)c2cn(nn2)C3CCNCC3O; c1ccnc(c1)c2c
    n(nn2)[C@H]3CCNC[C@@H]3O; O[CH]1CNCC[CH]
    1n2cc(nn2)c3ccccn3    		 (3~{S},4~{S})-4-(4-pyridin-2-yl-1,2,3-triazol-1-yl)piperidin-3-ol
    38654
    TW2
    CHEMBL5093047    		 1 C15 H13 F N6 InChI=1S/C15H13FN6/c1-22-
    14(19-7-9-4-2-3-5-11(9)16
    )10(6-17)12-13(18)20-8-21
    -15(12)22/h2-5,8,19H,7H2,
    1H3,(H2,18,20,21);
    BJAJDULYKUREBF-UHFFFAOYSA-N    		 Cn1c2c(c(c1NCc3ccccc3F)C#N)c(ncn2)N; Cn1
    c(NCc2ccccc2F)c(C#N)c3c(N)ncnc13    		 4-amino-6-{[(2-fluorophenyl)methyl]amino}-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;
    4-azanyl-6-[(2-fluorophenyl)methylamino]-7-methyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    38655
    TW3    		 51 C26 H42 N7 O17 P3 S InChI=1S/C26H42N7O17P3S/c
    1-14(2)9-17(35)54-8-7-28-
    16(34)5-6-29-24(38)21(37)
    26(3,4)11-47-53(44,45)50-
    52(42,43)46-10-15-20(49-5
    1(39,40)41)19(36)25(48-15
    )33-13-32-18-22(27)30-12-
    31-23(18)33/h9,12-13,15,1
    9-21,25,36-37H,5-8,10-11H
    2,1-4H3,(H,28,34)(H,29,38
    )(H,42,43)(H,44,45)(H2,27
    ,30,31)(H2,39,40,41)/t15-
    ,19-,20+,21-,25-/m0/s1;
    BXIPALATIYNHJN-XDPCYSMHSA-N    		 CC(=CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C
    )COP(=O)(O)OP(=O)(O)OC[C@H]1[C@H]([C@@H]
    ([C@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)
    C; CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)C
    OP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2n
    cnc3N)O)OP(=O)(O)O)O)C; CC(C)=CC(=O)SCCN
    C(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)
    O[P](O)(=O)OC[C@@H]1O[C@@H]([C@@H](O)[C@
    @H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23; CC(C)
    =CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO
    [P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O
    )[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23    		 ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-methylbut-2-enethioate
    38656
    TW5
    CHEMBL3355185
    ZINC000098209470    		 2 C33 H30 Cl F N6 O2 InChI=1S/C33H30ClFN6O2/c3
    4-23-5-7-25(8-6-23)40-15-
    17-41(18-16-40)26-9-10-28
    (29(35)20-26)32(42)39-31(
    33(43)38-24-11-13-36-14-1
    2-24)19-22-21-37-30-4-2-1
    -3-27(22)30/h1-14,20-21,3
    1,37H,15-19H2,(H,39,42)(H
    ,36,38,43)/t31-/m1/s1;
    JVZAEFLHUYIXPY-WJOKGBTCSA-N    		 Fc1cc(ccc1C(=O)N[CH](Cc2c[nH]c3ccccc23)C
    (=O)Nc4ccncc4)N5CCN(CC5)c6ccc(Cl)cc6; Fc
    1cc(ccc1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(
    =O)Nc4ccncc4)N5CCN(CC5)c6ccc(Cl)cc6; O=C
    (Nc1ccncc1)C(NC(=O)c2c(F)cc(cc2)N4CCN(c3
    ccc(Cl)cc3)CC4)Cc6c5ccccc5nc6; c1ccc2c(c
    1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc
    (cc4F)N5CCN(CC5)c6ccc(cc6)Cl; c1ccc2c(c1
    )c(c[nH]2)C[C@H](C(=O)Nc3ccncc3)NC(=O)c4
    ccc(cc4F)N5CCN(CC5)c6ccc(cc6)Cl    		 (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide
    38657
    TW6    		 4 C27 H28 N2 O3 InChI=1S/C27H28N2O3/c1-28
    -15-16-32-23-10-7-19(8-11
    -23)25-24-12-9-22(30)17-2
    1(24)18-27(13-14-27)29(25
    )26(31)20-5-3-2-4-6-20/h2
    -12,17,25,28,30H,13-16,18
    H2,1H3/t25-/m1/s1;
    KHXUKSQBIZHFOJ-RUZDIDTESA-N    		 CNCCOc1ccc(cc1)C2c3ccc(cc3CC4(N2C(=O)c5c
    cccc5)CC4)O; CNCCOc1ccc(cc1)C1c2ccc(O)cc
    2CC2(CC2)N1C(=O)c1ccccc1; CNCCOc1ccc(cc1
    )[C@@H]2c3ccc(cc3CC4(N2C(=O)c5ccccc5)CC4
    )O; CNCCOc1ccc(cc1)[CH]2N(C(=O)c3ccccc3)
    C4(CC4)Cc5cc(O)ccc25; CNCCOc1ccc(cc1)[C@
    H]2N(C(=O)c3ccccc3)C4(CC4)Cc5cc(O)ccc25    		 [(1'R)-6'-hydroxy-1'-{4-[2-(methylamino)ethoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
    38658
    TW7    		 2 C6 H9 F3 O4 InChI=1S/C6H9F3O4/c7-5-6(
    8,9)4(12)3(11)2(1-10)13-5
    /h2-5,10-12H,1H2/t2-,3-,4
    +,5+/m1/s1;
    RMSFNMADPLSBKL-MBMOQRBOSA-N    		 C([C@@H]1[C@H]([C@@H](C([C@H](O1)F)(F)F)
    O)O)O; C1(F)C(F)(F)C(C(O)C(O1)CO)O; OC[C
    H]1O[CH](F)C(F)(F)[CH](O)[CH]1O; C(C1C(C
    (C(C(O1)F)(F)F)O)O)O; OC[C@H]1O[C@H](F)C
    (F)(F)[C@@H](O)[C@@H]1O    		 2-deoxy-2,2-difluoro-alpha-D-arabino-hexopyranosyl fluoride
    38659
    TW8    		 1 C15 H14 N2 O3 S InChI=1S/C15H14N2O3S/c18-
    11-12-5-7-13(8-6-12)21(19
    ,20)17-10-9-16-14-3-1-2-4
    -15(14)17/h1-8,11,16H,9-1
    0H2;
    GOMXOBFYQBMFTF-UHFFFAOYSA-N    		 c1ccc2c(c1)NCCN2S(=O)(=O)c3ccc(cc3)C=O;
    O=Cc1ccc(cc1)[S](=O)(=O)N2CCNc3ccccc23    		 4-(3,4-dihydro-2~{H}-quinoxalin-1-ylsulfonyl)benzaldehyde
    38660
    TWA    		 1 C6 H12 O15 S3 InChI=1S/C6H12O15S3/c7-1-
    2-3(19-22(9,10)11)4(20-23
    (12,13)14)5(6(8)18-2)21-2
    4(15,16)17/h2-8H,1H2,(H,9
    ,10,11)(H,12,13,14)(H,15,
    16,17)/t2-,3-,4-,5+,6-/m1
    /s1;
    YDWSJQFKWHSLLK-DGPNFKTASA-N    		 C(C1OC(C(OS(O)(=O)=O)C(C1OS(O)(=O)=O)OS(
    =O)(=O)O)O)O; OC[CH]1O[CH](O)[CH](O[S](O
    )(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(
    =O)=O; C(C1C(C(C(C(O1)O)OS(=O)(=O)O)OS(=
    O)(=O)O)OS(=O)(=O)O)O; C([C@@H]1[C@H]([C
    @H]([C@@H]([C@@H](O1)O)OS(=O)(=O)O)OS(=O
    )(=O)O)OS(=O)(=O)O)O; OC[C@H]1O[C@@H](O)
    [C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O
    )[C@@H]1O[S](O)(=O)=O    		 2,3,4-tri-O-sulfo-beta-D-altropyranose
    38661
    TWB
    CHEMBL4560587
    ZINC000020762991    		 3 C12 H13 O5 P InChI=1S/C12H13O5P/c1-7-3
    -10-9(6-18(14,15)16)5-12(
    13)17-11(10)4-8(7)2/h3-5H
    ,6H2,1-2H3,(H2,14,15,16);
    XVHQGEOFAUWESF-UHFFFAOYSA-N    		 Cc1cc2OC(=O)C=C(C[P](O)(O)=O)c2cc1C; Cc1
    c(cc2c(c1)OC(C=C2CP(O)(O)=O)=O)C; Cc1cc2
    c(cc1C)OC(=O)C=C2CP(=O)(O)O    		 [(6,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
    38662
    TWC
    ZINC000034477532    		 1 C6 H7 F3 N2 O InChI=1S/C6H7F3N2O/c1-2-1
    1-5(12)3-4(10-11)6(7,8)9/
    h2-3H2,1H3;
    NESMTDYSHSBSJX-UHFFFAOYSA-N    		 CCN1N=C(CC1=O)C(F)(F)F; CCN1C(=O)CC(=N1)
    C(F)(F)F; FC(F)(F)C=1CC(=O)N(CC)N=1    		 2-ethyl-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
    38663
    TWD    		 1 C6 H12 O12 S2 InChI=1S/C6H12O12S2/c7-1-
    2-3(8)4(17-19(10,11)12)5(
    6(9)16-2)18-20(13,14)15/h
    2-9H,1H2,(H,10,11,12)(H,1
    3,14,15)/t2-,3-,4+,5-,6+/
    m0/s1;
    ORUZACWROKWTRH-MDMQIMBFSA-N    		 OC[CH]1O[CH](O)[CH](O[S](O)(=O)=O)[CH](O
    [S](O)(=O)=O)[CH]1O; C(C1C(C(C(C(O1)O)OS
    (=O)(=O)O)OS(=O)(=O)O)O)O; C(C1C(C(C(C(O
    1)O)OS(O)(=O)=O)OS(=O)(O)=O)O)O; C([C@H]
    1[C@@H]([C@H]([C@@H]([C@@H](O1)O)OS(=O)(
    =O)O)OS(=O)(=O)O)O)O; OC[C@@H]1O[C@@H](O
    )[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=
    O)[C@H]1O    		 2,3-di-O-sulfo-alpha-L-glucopyranose
    38664
    TWE    		 1 C14 H14 N2 O2 InChI=1S/C14H14N2O2/c15-9
    -11-5-7-16(8-6-11)14(18)1
    3-3-1-12(10-17)2-4-13/h1-
    4,10-11H,5-8H2;
    JTXBUBGZUJFNLQ-UHFFFAOYSA-N    		 O=Cc1ccc(cc1)C(=O)N2CCC(CC2)C#N; c1cc(cc
    c1C=O)C(=O)N2CCC(CC2)C#N    		 1-(4-methanoylphenyl)carbonylpiperidine-4-carbonitrile
    38665
    TWF    		 6 C28 H30 N2 O3 InChI=1S/C28H30N2O3/c1-2-
    29-16-17-33-24-11-8-20(9-
    12-24)26-25-13-10-23(31)1
    8-22(25)19-28(14-15-28)30
    (26)27(32)21-6-4-3-5-7-21
    /h3-13,18,26,29,31H,2,14-
    17,19H2,1H3/t26-/m1/s1;
    MSGSRDMXJDRAEG-AREMUKBSSA-N    		 CCNCCOc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C
    (=O)c1ccccc1; CCNCCOc1ccc(cc1)C2c3ccc(cc
    3CC4(N2C(=O)c5ccccc5)CC4)O; CCNCCOc1ccc(
    cc1)[C@@H]2c3ccc(cc3CC4(N2C(=O)c5ccccc5)
    CC4)O; CCNCCOc1ccc(cc1)[C@H]2N(C(=O)c3cc
    ccc3)C4(CC4)Cc5cc(O)ccc25; CCNCCOc1ccc(c
    c1)[CH]2N(C(=O)c3ccccc3)C4(CC4)Cc5cc(O)c
    cc25    		 [(1'R)-1'-{4-[2-(ethylamino)ethoxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
    38666
    TWG    		 0 C6 H12 O5 S InChI=1S/C6H12O5S/c7-3-2(
    1-12)11-6(10)5(9)4(3)8/h2
    -10,12H,1H2/t2-,3-,4+,5+,
    6+/m1/s1;
    OMLRWUJGVBOYQP-PQMKYFCFSA-N    		 C(C1C(C(C(C(O1)O)O)O)O)S; O[C@H]1O[C@H](
    CS)[C@@H](O)[C@H](O)[C@@H]1O; O[CH]1O[CH
    ](CS)[CH](O)[CH](O)[CH]1O; C1(OC(C(C(C1O
    )O)O)CS)O; C([C@@H]1[C@H]([C@@H]([C@@H](
    [C@H](O1)O)O)O)O)S    		 6-thio-alpha-D-mannopyranose
    38667
    TWH
    CHEMBL5086513    		 1 C13 H16 N6 InChI=1S/C13H16N6/c1-8-4-
    3-5-19(8)13-9(6-14)10-11(
    15)16-7-17-12(10)18(13)2/
    h7-8H,3-5H2,1-2H3,(H2,15,
    16,17)/t8-/m1/s1;
    DCOXMFDDEKIJAR-MRVPVSSYSA-N    		 C[C@@H]1CCCN1c2c(c3c(ncnc3n2C)N)C#N; C[C
    @@H]1CCCN1c2n(C)c3ncnc(N)c3c2C#N; CC1CCC
    N1c2c(c3c(ncnc3n2C)N)C#N; C[CH]1CCCN1c2n
    (C)c3ncnc(N)c3c2C#N    		 4-amino-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;
    4-azanyl-7-methyl-6-[(2~{R})-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    38668
    TWI    		 1 C21 H18 Cl F3 N4 O2 InChI=1S/C21H18ClF3N4O2/c
    1-29-14-5-4-11(27-13-6-7-
    26-19(23)15(13)22)8-12(14
    )16-17(20(29)30)31-9-21(2
    4,25)18(28-16)10-2-3-10/h
    4-8,10,18,28H,2-3,9H2,1H3
    ,(H,26,27)/t18-/m0/s1;
    MCRHRRIGPAVFNY-SFHVURJKSA-N    		 CN1c2ccc(cc2C3=C(C1=O)OCC([C@@H](N3)C4CC
    4)(F)F)Nc5ccnc(c5Cl)F; CN1c2ccc(cc2C3=C(
    C1=O)OCC(C(N3)C4CC4)(F)F)Nc5ccnc(c5Cl)F;
    CN1C(=O)C2=C(N[CH](C3CC3)C(F)(F)CO2)c4c
    c(Nc5ccnc(F)c5Cl)ccc14; CN1C(=O)C2=C(N[C
    @@H](C3CC3)C(F)(F)CO2)c4cc(Nc5ccnc(F)c5C
    l)ccc14    		 (2~{S})-10-[(3-chloranyl-2-fluoranyl-pyridin-4-yl)amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-6-one
    38669
    TWJ    		 0 C6 H12 O5 S InChI=1S/C6H12O5S/c7-1-2-
    3(8)4(9)5(10)6(12)11-2/h2
    -10,12H,1H2/t2-,3+,4+,5+,
    6+/m1/s1;
    JUSMHIGDXPKSID-URLGYRAOSA-N    		 SC1OC(CO)C(C(O)C1O)O; OC[C@H]1O[C@@H](S)
    [C@@H](O)[C@@H](O)[C@H]1O; C(C1C(C(C(C(O
    1)S)O)O)O)O; C([C@@H]1[C@@H]([C@@H]([C@@
    H]([C@@H](O1)S)O)O)O)O; OC[CH]1O[CH](S)[
    CH](O)[CH](O)[CH]1O    		 1-thio-beta-D-talopyranose
    38670
    TWK
    CHEMBL5093192    		 1 C14 H9 F2 N5 InChI=1S/C14H9F2N5/c1-21-
    12(7-3-2-4-9(15)11(7)16)8
    (5-17)10-13(18)19-6-20-14
    (10)21/h2-4,6H,1H3,(H2,18
    ,19,20);
    BGLHMMMVKDNVCA-UHFFFAOYSA-N    		 Cn1c2ncnc(N)c2c(C#N)c1c3cccc(F)c3F; Cn1c
    (c(c2c1ncnc2N)C#N)c3cccc(c3F)F    		 4-amino-6-(2,3-difluorophenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;
    4-azanyl-6-[2,3-bis(fluoranyl)phenyl]-7-methyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    38671
    TWL
    ZINC000075945080    		 1 C10 H14 N2 O2 InChI=1S/C10H14N2O2/c1-2-
    14-10(13)7-3-4-9-8(5-7)6-
    11-12-9/h6-7H,2-5H2,1H3,(
    H,11,12)/t7-/m1/s1;
    OYSSLPZFSXHQEY-SSDOTTSWSA-N    		 CCOC(=O)[CH]1CCc2[nH]ncc2C1; CCOC(=O)C1C
    Cc2c(cn[nH]2)C1; CCOC(=O)[C@@H]1CCc2c(cn
    [nH]2)C1; CCOC(=O)[C@@H]1CCc2[nH]ncc2C1    		 ETHYL (5R)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE-5-CARBOXYLATE
    38672
    TWM
    CHEMBL4066920    		 1 C19 H21 N3 O2 InChI=1S/C19H21N3O2/c1-21
    (2)12-16-13-22(18-6-4-3-5
    -17(16)18)11-14-7-9-15(10
    -8-14)19(23)20-24/h3-10,1
    3,24H,11-12H2,1-2H3,(H,20
    ,23);
    LYCCCRFBRDLGGA-UHFFFAOYSA-N    		 CN(C)Cc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13;
    c2n(c1ccccc1c2CN(C)C)Cc3ccc(C(NO)=O)cc3
    ; CN(C)Cc1cn(c2c1cccc2)Cc3ccc(cc3)C(=O)N
    O    		 4-({3-[(dimethylamino)methyl]-1H-indol-1-yl}methyl)-N-hydroxybenzamide
    38673
    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
    38674
    TWO
    CHEMBL118903
    ZINC000000392017    		 6 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
    38675
    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
    38676
    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
    38677
    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
    38678
    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
    38679
    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
    38680
    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
    38681
    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
    38682
    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
    38683
    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
    38684
    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
    38685
    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
    38686
    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
    38687
    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
    38688
    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
    38689
    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
    38690
    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
    38691
    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
    38692
    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
    38693
    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
    38694
    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
    38695
    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
    38696
    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
    38697
    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
    38698
    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
    38699
    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
    38700
    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
    38701
    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
    38702
    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
    38703
    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
    38704
    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
    38705
    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
    38706
    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
    38707
    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
    38708
    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
    38709
    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
    38710
    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
    38711
    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
    38712
    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
    38713
    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
    38714
    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
    38715
    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
    38716
    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
    38717
    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
    38718
    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
    38719
    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
    38720
    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
    38721
    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
    38722
    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
    38723
    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
    38724
    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
    38725
    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
    38726
    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
    38727
    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
    38728
    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
    38729
    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
    38730
    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
    38731
    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
    38732
    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
    38733
    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
    38734
    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
    38735
    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
    38736
    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
    38737
    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
    38738
    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
    38739
    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)
    38740
    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
    38741
    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
    38742
    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
    38743
    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
    38744
    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
    38745
    TYR
    CHEMBL925
    DB00135
    ZINC000000266964    		 254 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
    38746
    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
    38747
    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
    38748
    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
    38749
    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
    38750
    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
    38751
    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
    38752
    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
    38753
    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
    38754
    TZ0
    CHEMBL3701238
    DB15149
    ZINC000207800318    		 18 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
    38755
    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
    38756
    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
    38757
    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
    38758
    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
    38759
    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
    38760
    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
    38761
    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
    38762
    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
    38763
    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
    38764
    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
    38765
    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
    38766
    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
    38767
    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
    38768
    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
    38769
    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
    38770
    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
    38771
    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
    38772
    TZI    		 3 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
    38773
    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
    38774
    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
    38775
    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
    38776
    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
    38777
    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
    38778
    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
    38779
    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
    38780
    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
    38781
    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
    38782
    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
    38783
    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
    38784
    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
    38785
    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
    38786
    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
    38787
    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
    38788
    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
    38789
    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
    38790
    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
    38791
    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
    38792
    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
    38793
    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
    38794
    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
    38795
    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
    38796
    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
    38797
    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
    38798
    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
    38799
    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
    38800
    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
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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