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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
    2401
    20D
    CHEMBL53738
    ZINC000000135412    		 4 C15 H9 F O2 InChI=1S/C15H9FO2/c16-11-
    7-5-10(6-8-11)15-9-13(17)
    12-3-1-2-4-14(12)18-15/h1
    -9H;
    ZHXIMGYEMBZGOI-UHFFFAOYSA-N    		 Fc1ccc(cc1)C2=CC(=O)c3ccccc3O2; c1ccc2c(
    c1)C(=O)C=C(O2)c3ccc(cc3)F; Fc3ccc(C=2Oc
    1ccccc1C(=O)C=2)cc3    		 2-(4-fluorophenyl)-4H-chromen-4-one;
    4'-fluoroflavone
    2402
    20E
    CHEMBL224128
    DB16935
    ZINC000238809241    		 1 C27 H44 O7 InChI=1S/C27H44O7/c1-23(2
    ,32)9-8-22(31)26(5,33)21-
    7-11-27(34)16-12-18(28)17
    -13-19(29)20(30)14-24(17,
    3)15(16)6-10-25(21,27)4/h
    12,15,17,19-22,29-34H,6-1
    1,13-14H2,1-5H3/t15-,17-,
    19+,20-,21-,22+,24+,25+,2
    6+,27+/m0/s1;
    NKDFYOWSKOHCCO-YPVLXUMRSA-N    		 C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C
    @@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@
    ](C)([C@@H](CCC(C)(C)O)O)O)O; O=C1C=C3C(
    C2(CC(O)C(O)CC12)C)CCC4(C)C(C(O)(C)C(O)C
    CC(O)(C)C)CCC34O; CC(C)(O)CC[C@@H](O)[C@
    ](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4
    C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]
    12C; CC(C)(O)CC[CH](O)[C](C)(O)[CH]1CC[C
    ]2(O)C3=CC(=O)[CH]4C[CH](O)[CH](O)C[C]4(
    C)[CH]3CC[C]12C; CC12CCC3C(=CC(=O)C4C3(C
    C(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)
    O)O    		 (2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one;
    2-beta,3-beta,14,20,22,25-Hexahydroxy-5-beta-cholet-7-en-6- one
    2403
    20F
    CHEMBL2443237
    ZINC000095920744    		 1 C18 H12 F N5 O2 InChI=1S/C18H12FN5O2/c19-
    13-7-5-10(6-8-13)14-9-15(
    25)18(26)20-16(14)11-1-3-
    12(4-2-11)17-21-23-24-22-
    17/h1-9,25H,(H,20,26)(H,2
    1,22,23,24);
    HSMMRXNTCXSWQT-UHFFFAOYSA-N    		 OC1=CC(=C(NC1=O)c2ccc(cc2)c3[nH]nnn3)c4c
    cc(F)cc4; Fc1ccc(cc1)C=4C=C(O)C(=O)NC=4c
    3ccc(c2nnnn2)cc3; c1cc(ccc1c2[nH]nnn2)C3
    =C(C=C(C(=O)N3)O)c4ccc(cc4)F    		 5-(4-fluorophenyl)-3-hydroxy-6-[4-(1H-tetrazol-5-yl)phenyl]pyridin-2(1H)-one
    2404
    20G
    CHEMBL4303198
    ZINC000098208070    		 2 C17 H22 Cl2 N2 O3 S InChI=1S/C17H22Cl2N2O3S/c
    18-12-3-4-15(14(19)10-12)
    24-11-17(23)21-7-5-13(6-8
    -21)20-16(22)2-1-9-25/h3-
    4,10,13,25H,1-2,5-9,11H2,
    (H,20,22);
    ZPXCEHMKUTXHRZ-UHFFFAOYSA-N    		 O=C(N1CCC(NC(=O)CCCS)CC1)COc2ccc(Cl)cc2C
    l; c1cc(c(cc1Cl)Cl)OCC(=O)N2CCC(CC2)NC(=
    O)CCCS; SCCCC(=O)NC1CCN(CC1)C(=O)COc2ccc
    (Cl)cc2Cl    		 N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}-4-sulfanylbutanamide
    2405
    20H
    ZINC000098208071    		 2 C16 H20 Cl2 N2 O3 S InChI=1S/C16H20Cl2N2O3S/c
    17-12-1-2-14(13(18)9-12)2
    3-10-15(21)20-6-3-11(4-7-
    20)16(22)19-5-8-24/h1-2,9
    ,11,24H,3-8,10H2,(H,19,22
    );
    GMAWQTHVIIUMFA-UHFFFAOYSA-N    		 O=C(N1CCC(C(=O)NCCS)CC1)COc2ccc(Cl)cc2Cl
    ; c1cc(c(cc1Cl)Cl)OCC(=O)N2CCC(CC2)C(=O)
    NCCS; SCCNC(=O)C1CCN(CC1)C(=O)COc2ccc(Cl
    )cc2Cl    		 1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide
    2406
    20J
    CHEMBL181
    DB01119
    ZINC000003872277    		 4 C8 H7 Cl N2 O2 S InChI=1S/C8H7ClN2O2S/c1-5
    -10-7-3-2-6(9)4-8(7)14(12
    ,13)11-5/h2-4H,1H3,(H,10,
    11);
    GDLBFKVLRPITMI-UHFFFAOYSA-N    		 CC1=Nc2ccc(cc2S(=O)(=O)N1)Cl; CC1=Nc2ccc
    (Cl)cc2[S](=O)(=O)N1; Clc1ccc2N=C(NS(=O)
    (=O)c2c1)C    		 7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide
    2407
    20K
    CHEMBL433068
    ZINC000003816086    		 1 C17 H18 Cl N5 S InChI=1S/C17H18ClN5S/c1-1
    0-16(24-11(2)20-10)14-7-8
    -19-17(22-14)21-12-5-6-15
    (23(3)4)13(18)9-12/h5-9H,
    1-4H3,(H,19,21,22);
    FUDBRAFSKPGJJE-UHFFFAOYSA-N    		 Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(c(c3)Cl)N(
    C)C; CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)c
    c1Cl; Clc1c(N(C)C)ccc(c1)Nc3nc(c2sc(nc2C
    )C)ccn3    		 2-chloro-N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethylbenzene-1,4-diamine
    2408
    20L    		 2 C13 H14 N O InChI=1S/C13H13NO/c14-10-
    11-6-8-13(9-7-11)15-12-4-
    2-1-3-5-12/h1-9H,10,14H2/
    p+1;
    CCAZAGUSBMVSAR-UHFFFAOYSA-O    		 O(c1ccccc1)c2ccc(cc2)C[NH3+]; [NH3+]Cc1c
    cc(Oc2ccccc2)cc1; c1ccc(cc1)Oc2ccc(cc2)C
    [NH3+]    		 (4-phenoxyphenyl)methylazanium
    2409
    20M
    CHEMBL3127515
    ZINC000103241102    		 2 C22 H28 N6 O4 S2 InChI=1S/C22H28N6O4S2/c29
    -33(30)21-16-23-10-7-20(2
    1)25-22(26-33)24-15-17-3-
    5-19(6-4-17)34(31,32)28-1
    3-8-18(9-14-28)27-11-1-2-
    12-27/h3-7,10,16,18H,1-2,
    8-9,11-15H2,(H2,24,25,26);
    BCPZRYGPLBZKEZ-UHFFFAOYSA-N    		 c1cc(ccc1CNC2=Nc3ccncc3S(=O)(=O)N2)S(=O)
    (=O)N4CCC(CC4)N5CCCC5; O=S(=O)(N2CCC(N1C
    CCC1)CC2)c3ccc(cc3)CNC5=Nc4c(cncc4)S(=O)
    (=O)N5; O=[S]1(=O)NC(=Nc2ccncc12)NCc3ccc
    (cc3)[S](=O)(=O)N4CCC(CC4)N5CCCC5    		 N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzyl)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide
    2410
    20N
    CHEMBL3127516
    ZINC000000142521    		 2 C12 H14 N2 O2 InChI=1S/C12H14N2O2/c1-8(
    15)13-10-4-6-11(7-5-10)14
    -12(16)9-2-3-9/h4-7,9H,2-
    3H2,1H3,(H,13,15)(H,14,16
    );
    XJFJFROTOPBZCO-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)NC(=O)C2CC2; O=C(Nc1ccc
    (NC(=O)C)cc1)C2CC2; CC(=O)Nc1ccc(NC(=O)C
    2CC2)cc1    		 N-[4-(acetylamino)phenyl]cyclopropanecarboxamide
    2411
    20O
    CHEMBL3127521
    ZINC000095920882    		 2 C21 H18 N2 O3 S InChI=1S/C21H18N2O3S/c24-
    21(20-13-19(20)15-5-4-12-
    22-14-15)23-16-8-10-18(11
    -9-16)27(25,26)17-6-2-1-3
    -7-17/h1-12,14,19-20H,13H
    2,(H,23,24)/t19-,20+/m1/s
    1;
    YERMBKYNILMCNC-UXHICEINSA-N    		 c1ccc(cc1)S(=O)(=O)c2ccc(cc2)NC(=O)C3CC3
    c4cccnc4; O=S(=O)(c1ccccc1)c2ccc(cc2)NC(
    =O)C4CC4c3cccnc3; c1ccc(cc1)S(=O)(=O)c2c
    cc(cc2)NC(=O)[C@H]3C[C@@H]3c4cccnc4; O=C
    (Nc1ccc(cc1)[S](=O)(=O)c2ccccc2)[C@H]3C[
    C@@H]3c4cccnc4; O=C(Nc1ccc(cc1)[S](=O)(=
    O)c2ccccc2)[CH]3C[CH]3c4cccnc4    		 (1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropanecarboxamide
    2412
    20P
    ZINC000000461489    		 2 C15 H14 N2 O InChI=1S/C15H14N2O/c18-15
    (17-12-6-8-16-9-7-12)14-1
    0-13(14)11-4-2-1-3-5-11/h
    1-9,13-14H,10H2,(H,16,17,
    18)/t13-,14+/m1/s1;
    NOMFGVQIYPJHNJ-KGLIPLIRSA-N    		 O=C(Nc1ccncc1)[CH]2C[CH]2c3ccccc3; c1ccc
    (cc1)[C@H]2C[C@@H]2C(=O)Nc3ccncc3; O=C(N
    c1ccncc1)C3CC3c2ccccc2; O=C(Nc1ccncc1)[C
    @H]2C[C@@H]2c3ccccc3; c1ccc(cc1)C2CC2C(=
    O)Nc3ccncc3    		 (1S,2S)-2-phenyl-N-(pyridin-4-yl)cyclopropanecarboxamide
    2413
    20Q
    ZINC000098208073    		 1 C22 H22 Cl2 N2 O2 InChI=1S/C22H22Cl2N2O2/c1
    -14(27)26-9-3-5-16(13-26)
    22(12-15-4-2-6-17(23)10-1
    5)19-8-7-18(24)11-20(19)2
    5-21(22)28/h2,4,6-8,10-11
    ,16H,3,5,9,12-13H2,1H3,(H
    ,25,28)/t16-,22-/m0/s1;
    RIBYLXUNNWIWJK-AOMKIAJQSA-N    		 CC(=O)N1CCCC(C1)C2(c3ccc(cc3NC2=O)Cl)Cc4
    cccc(c4)Cl; CC(=O)N1CCC[C@@H](C1)[C@]2(c
    3ccc(cc3NC2=O)Cl)Cc4cccc(c4)Cl; CC(=O)N1
    CCC[CH](C1)[C]2(Cc3cccc(Cl)c3)C(=O)Nc4cc
    (Cl)ccc24; CC(=O)N1CCC[C@@H](C1)[C@]2(Cc
    3cccc(Cl)c3)C(=O)Nc4cc(Cl)ccc24; O=C(N4C
    CCC(C2(c1ccc(Cl)cc1NC2=O)Cc3cccc(Cl)c3)C
    4)C    		 (3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-(3-chlorobenzyl)-1,3-dihydro-2H-indol-2-one
    2414
    20R
    CHEMBL3260347
    ZINC000095920880    		 3 C20 H16 N4 O3 S InChI=1S/C20H16N4O3S/c25-
    20(16-10-15-13-23-24-19(1
    5)21-12-16)22-11-14-6-8-1
    8(9-7-14)28(26,27)17-4-2-
    1-3-5-17/h1-10,12-13H,11H
    2,(H,22,25)(H,21,23,24);
    GSOKXULJBKNHLF-UHFFFAOYSA-N    		 O=S(=O)(c1ccccc1)c2ccc(cc2)CNC(=O)c3cc4c
    nnc4nc3; c1ccc(cc1)S(=O)(=O)c2ccc(cc2)CN
    C(=O)c3cc4c[nH]nc4nc3; O=C(NCc1ccc(cc1)[
    S](=O)(=O)c2ccccc2)c3cnc4n[nH]cc4c3    		 N-[4-(phenylsulfonyl)benzyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
    2415
    20S    		 0 C20 H36 O12 InChI=1S/C20H36O12/c1-2-3
    -4-5-6-7-13(23)29-9-12-14
    (24)16(26)17(27)19(30-12)
    32-20(10-22)18(28)15(25)1
    1(8-21)31-20/h11-12,14-19
    ,21-22,24-28H,2-10H2,1H3/
    t11-,12-,14-,15-,16+,17-,
    18+,19-,20+/m1/s1;
    WSRKPJOHKUHAFB-OASARBKBSA-N    		 CCCCCCCC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)
    CO)O)O)CO)O)O)O; CCCCCCCC(=O)OC[CH]1O[CH
    ](O[C]2(CO)O[CH](CO)[CH](O)[CH]2O)[CH](O
    )[CH](O)[CH]1O; CCCCCCCC(=O)OC[C@H]1O[C@
    H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O
    )[C@H](O)[C@@H](O)[C@@H]1O; O=C(OCC2OC(O
    C1(OC(C(O)C1O)CO)CO)C(O)C(O)C2O)CCCCCCC;
    CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]
    ([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)C
    O)O)O)CO)O)O)O    		 BETA-D-FRUCTOFURANOSYL 6-O-OCTANOYL-ALPHA-D-GLUCOPYRANOSIDE
    2416
    20T
    ZINC000098208074    		 4 C26 H24 F3 N4 O10 P S InChI=1S/C26H24F3N4O10PS/
    c27-26(28,29)17-2-1-3-19(
    9-17)45(40,41)18-6-4-14(5
    -7-18)10-31-24(36)16-8-15
    -12-32-33(23(15)30-11-16)
    25-22(35)21(34)20(43-25)1
    3-42-44(37,38)39/h1-9,11-
    12,20-22,25,34-35H,10,13H
    2,(H,31,36)(H2,37,38,39)/
    t20-,21-,22-,25-/m1/s1;
    MBKCNGJHWVWHDL-NMOFPLQQSA-N    		 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2
    ncc3cc(cnc23)C(=O)NCc4ccc(cc4)[S](=O)(=O
    )c5cccc(c5)C(F)(F)F; O[C@H]1[C@@H](O)[C@
    @H](O[C@@H]1CO[P](O)(O)=O)n2ncc3cc(cnc23
    )C(=O)NCc4ccc(cc4)[S](=O)(=O)c5cccc(c5)C
    (F)(F)F; FC(F)(F)c1cc(ccc1)S(=O)(=O)c2cc
    c(cc2)CNC(=O)c3cc4cnn(c4nc3)C5OC(C(O)C5O
    )COP(=O)(O)O; c1cc(cc(c1)S(=O)(=O)c2ccc(
    cc2)CNC(=O)c3cc4cnn(c4nc3)[C@H]5[C@@H]([
    C@@H]([C@H](O5)COP(=O)(O)O)O)O)C(F)(F)F;
    c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3
    cc4cnn(c4nc3)C5C(C(C(O5)COP(=O)(O)O)O)O)
    C(F)(F)F    		 1-(5-O-phosphono-beta-D-ribofuranosyl)-N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
    2417
    20U
    CHEMBL3310185
    ZINC000072316544    		 1 C30 H29 Cl2 F N4 O3 InChI=1S/C30H29Cl2FN4O3/c
    1-29(2,3)14-22-30(19-12-9
    -16(31)13-21(19)36-28(30)
    40)23(18-5-4-6-20(32)24(1
    8)33)25(37-22)27(39)35-17
    -10-7-15(8-11-17)26(34)38
    /h4-13,22-23,25,37H,14H2,
    1-3H3,(H2,34,38)(H,35,39)
    (H,36,40)/t22-,23-,25+,30
    +/m0/s1;
    KALNCVZAFDQICX-AMKZZFPWSA-N    		 O=C(N)c1ccc(cc1)NC(=O)C5NC(C2(c3c(NC2=O)
    cc(Cl)cc3)C5c4cccc(Cl)c4F)CC(C)(C)C; CC(
    C)(C)CC1C2(c3ccc(cc3NC2=O)Cl)C(C(N1)C(=O
    )Nc4ccc(cc4)C(=O)N)c5cccc(c5F)Cl; CC(C)(
    C)C[CH]1N[CH]([CH](c2cccc(Cl)c2F)[C]13C(
    =O)Nc4cc(Cl)ccc34)C(=O)Nc5ccc(cc5)C(N)=O
    ; CC(C)(C)C[C@H]1[C@]2(c3ccc(cc3NC2=O)Cl
    )[C@H]([C@@H](N1)C(=O)Nc4ccc(cc4)C(=O)N)
    c5cccc(c5F)Cl; CC(C)(C)C[C@@H]1N[C@H]([C
    @H](c2cccc(Cl)c2F)[C@]13C(=O)Nc4cc(Cl)cc
    c34)C(=O)Nc5ccc(cc5)C(N)=O    		 (2'S,3R,4'S,5'R)-N-(4-carbamoylphenyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
    2418
    20V
    CHEMBL131091
    ZINC000003995901    		 15 C18 H15 N4 O14 P S2 InChI=1S/C18H15N4O14PS2/c
    1-8-17(24)13(6-23)14(7-36
    -37(27,28)29)18(19-8)21-2
    0-9-2-11-12(15(3-9)38(30,
    31)32)4-10(22(25)26)5-16(
    11)39(33,34)35/h2-6,24H,7
    H2,1H3,(H2,27,28,29)(H,30
    ,31,32)(H,33,34,35)/b21-2
    0+;
    CMVLDSZYDWJTCG-QZQOTICOSA-N    		 Cc1nc(N=Nc2cc3c(cc(cc3[S](O)(=O)=O)[N+](
    [O-])=O)c(c2)[S](O)(=O)=O)c(CO[P](O)(O)=
    O)c(C=O)c1O; O=S(=O)(O)c3c2cc(/N=N/c1nc(
    c(O)c(c1COP(=O)(O)O)C=O)C)cc(c2cc([N+]([
    O-])=O)c3)S(=O)(=O)O; Cc1c(c(c(c(n1)N=Nc
    2cc3c(cc(cc3S(=O)(=O)O)[N+](=O)[O-])c(c2
    )S(=O)(=O)O)COP(=O)(O)O)C=O)O; Cc1c(c(c(
    c(n1)/N=N/c2cc3c(cc(cc3S(=O)(=O)O)[N+](=
    O)[O-])c(c2)S(=O)(=O)O)COP(=O)(O)O)C=O)O    		 3-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]-7-nitronaphthalene-1,5-disulfonic acid;
    PPNDS;
    Pyridoxal-5'-phosphate-6-(2'-naphthylazo-6'-nitro-4',8'-disulfonic acid)
    2419
    20W
    CHEMBL3109040
    ZINC000098208075    		 3 C29 H29 Cl2 F N4 O4 S InChI=1S/C29H29Cl2FN4O4S/
    c1-28(2,3)12-19-29(24-17(
    35-27(29)39)11-20(31)41-2
    4)21(14-6-5-7-15(30)22(14
    )32)23(36-19)26(38)34-16-
    9-8-13(25(33)37)10-18(16)
    40-4/h5-11,19,21,23,36H,1
    2H2,1-4H3,(H2,33,37)(H,34
    ,38)(H,35,39)/t19-,21-,23
    +,29+/m0/s1;
    UOVSZRTTWLJPHE-HNXAPSNLSA-N    		 COc1cc(ccc1NC(=O)[C@@H]2N[C@@H](CC(C)(C)
    C)[C@]3([C@H]2c4cccc(Cl)c4F)C(=O)Nc5cc(C
    l)sc35)C(N)=O; CC(C)(C)C[C@H]1[C@]2(c3c(
    cc(s3)Cl)NC2=O)[C@H]([C@@H](N1)C(=O)Nc4c
    cc(cc4OC)C(=O)N)c5cccc(c5F)Cl; COc1cc(cc
    c1NC(=O)[CH]2N[CH](CC(C)(C)C)[C]3([CH]2c
    4cccc(Cl)c4F)C(=O)Nc5cc(Cl)sc35)C(N)=O;
    O=C(N)c1ccc(c(OC)c1)NC(=O)C5NC(C3(C(=O)N
    c2cc(Cl)sc23)C5c4cccc(Cl)c4F)CC(C)(C)C;
    CC(C)(C)CC1C2(c3c(cc(s3)Cl)NC2=O)C(C(N1)
    C(=O)Nc4ccc(cc4OC)C(=O)N)c5cccc(c5F)Cl    		 (2S,3R,4R,5R)-N-(4-carbamoyl-2-methoxyphenyl)-2'-chloro-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5'-oxo-4',5'-dihydrospiro[pyrrolidine-3,6'-thieno[3,2-b]pyrrole]-5-carboxamide
    2420
    20X
    ZINC000058633070    		 2 C14 H18 F N3 O5 S InChI=1S/C14H18FN3O5S/c15
    -8-3-1-7(2-4-8)5-16-18-14
    (24)17-13-12(22)11(21)10(
    20)9(6-19)23-13/h1-5,9-13
    ,19-22H,6H2,(H2,17,18,24)
    /b16-5+/t9-,10-,11+,12-,1
    3-/m1/s1;
    WNEHWOYSDHJXES-QCOQDYPWSA-N    		 OC[C@H]1O[C@@H](NC(=S)N\N=C\c2ccc(F)cc2)
    [C@H](O)[C@@H](O)[C@@H]1O; c1cc(ccc1C=NN
    C(=S)NC2C(C(C(C(O2)CO)O)O)O)F; S=C(NC1OC
    (C(O)C(O)C1O)CO)N/N=C/c2ccc(F)cc2; OC[CH
    ]1O[CH](NC(=S)NN=Cc2ccc(F)cc2)[CH](O)[CH
    ](O)[CH]1O; c1cc(ccc1/C=N/NC(=S)N[C@H]2[
    C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)F    		 N-({(2E)-2-[(4-fluorophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine;
    4-fluorobenzaldehyde-4-(beta-D-glucopyranosyl)-thiosemicarbazone;
    N-({(2E)-2-[(4-fluorophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucosylamine;
    N-({(2E)-2-[(4-fluorophenyl)methylidene]hydrazino}carbonothioyl)-D-glucosylamine;
    N-({(2E)-2-[(4-fluorophenyl)methylidene]hydrazino}carbonothioyl)-glucosylamine
    2421
    20Y
    CHEMBL235842
    ZINC000014970815    		 3 C19 H17 N3 O2 S InChI=1S/C19H17N3O2S/c1-1
    2(23)21-15-7-4-13(5-8-15)
    19(24)22-17-11-14(6-9-16(
    17)20)18-3-2-10-25-18/h2-
    11H,20H2,1H3,(H,21,23)(H,
    22,24);
    ABZSPJVXTTUFAA-UHFFFAOYSA-N    		 O=C(Nc1ccc(cc1)C(=O)Nc2c(N)ccc(c2)c3sccc
    3)C; CC(=O)Nc1ccc(cc1)C(=O)Nc2cc(ccc2N)c
    3sccc3; CC(=O)Nc1ccc(cc1)C(=O)Nc2cc(ccc2
    N)c3cccs3    		 4-(acetylamino)-N-[2-amino-5-(thiophen-2-yl)phenyl]benzamide
    2422
    20Z
    CHEMBL2377685
    ZINC000095920919    		 1 C20 H16 N4 O3 S2 InChI=1S/C20H16N4O3S2/c21
    -19-18(17(25)14-6-5-12-3-
    1-2-4-13(12)11-14)28-20(2
    4-19)23-15-7-9-16(10-8-15
    )29(22,26)27/h1-11H,21H2,
    (H,23,24)(H2,22,26,27);
    SUFGPCLKXWRBHX-UHFFFAOYSA-N    		 O=S(=O)(N)c4ccc(Nc1nc(c(s1)C(=O)c3cc2ccc
    cc2cc3)N)cc4; c1ccc2cc(ccc2c1)C(=O)c3c(n
    c(s3)Nc4ccc(cc4)S(=O)(=O)N)N; Nc1nc(Nc2c
    cc(cc2)[S](N)(=O)=O)sc1C(=O)c3ccc4ccccc4
    c3    		 4-{[4-amino-5-(naphthalen-2-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
    2423
    210
    CHEMBL834
    DB00282
    ZINC000003812862    		 12 C3 H11 N O7 P2 InChI=1S/C3H11NO7P2/c4-2-
    1-3(5,12(6,7)8)13(9,10)11
    /h5H,1-2,4H2,(H2,6,7,8)(H
    2,9,10,11);
    WRUUGTRCQOWXEG-UHFFFAOYSA-N    		 NCCC(O)([P](O)(O)=O)[P](O)(O)=O; O=P(O)(
    O)C(O)(CCN)P(=O)(O)O; C(CN)C(O)(P(=O)(O)
    O)P(=O)(O)O    		 PAMIDRONATE;
    (3-AMINO-1-HYDROXY-1-PHOSPHONO-PROPYL)PHOSPHONIC ACID
    2424
    211
    CHEMBL446061
    DB13747
    ZINC000000896409    		 7 C6 H15 N O3 InChI=1S/C6H15NO3/c8-4-1-
    7(2-5-9)3-6-10/h8-10H,1-6
    H2;
    GSEJCLTVZPLZKY-UHFFFAOYSA-N    		 C(CO)N(CCO)CCO; OCCN(CCO)CCO 2,2',2''-NITRILOTRIETHANOL
    2425
    212
    CHEMBL870
    DB00630
    ZINC000003801919    		 6 C4 H13 N O7 P2 InChI=1S/C4H13NO7P2/c5-3-
    1-2-4(6,13(7,8)9)14(10,11
    )12/h6H,1-3,5H2,(H2,7,8,9
    )(H2,10,11,12);
    OGSPWJRAVKPPFI-UHFFFAOYSA-N    		 C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN; NCCCC(O)
    ([P](O)(O)=O)[P](O)(O)=O; O=P(O)(O)C(O)(
    CCCN)P(=O)(O)O    		 ALENDRONATE;
    (4-AMINO-1-HYDROXY-1-PHOSPHONO-BUTYL)PHOSPHONIC ACID
    2426
    213
    ZINC000024788060    		 4 C34 H29 F2 N3 O6 P2 InChI=1S/C34H29F2N3O6P2/c
    35-34(36,47(43,44)45)29-1
    9-15-25(16-20-29)23-33(28
    -8-2-1-3-9-28,39-32-12-5-
    4-11-31(32)37-38-39)22-24
    -13-17-26(18-14-24)27-7-6
    -10-30(21-27)46(40,41)42/
    h1-21H,22-23H2,(H2,40,41,
    42)(H2,43,44,45)/t33-/m1/
    s1;
    DIRCLNUEXQQLRT-MGBGTMOVSA-N    		 O[P](O)(=O)c1cccc(c1)c2ccc(C[C@](Cc3ccc(
    cc3)C(F)(F)[P](O)(O)=O)(n4nnc5ccccc45)c6
    ccccc6)cc2; O=P(O)(O)c1cccc(c1)c2ccc(cc2
    )CC(c3ccccc3)(n5nnc4ccccc45)Cc6ccc(cc6)C
    (F)(F)P(=O)(O)O; c1ccc(cc1)C(Cc2ccc(cc2)
    c3cccc(c3)P(=O)(O)O)(Cc4ccc(cc4)C(F)(F)P
    (=O)(O)O)n5c6ccccc6nn5; c1ccc(cc1)[C@@](
    Cc2ccc(cc2)c3cccc(c3)P(=O)(O)O)(Cc4ccc(c
    c4)C(F)(F)P(=O)(O)O)n5c6ccccc6nn5; O[P](
    O)(=O)c1cccc(c1)c2ccc(C[C](Cc3ccc(cc3)C(
    F)(F)[P](O)(O)=O)(n4nnc5ccccc45)c6ccccc6
    )cc2    		 4'-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)-1,1'-BIPHENYL-3-YLPHOSPHONIC ACID
    2427
    214
    ZINC000095608084    		 4 C38 H32 F2 N4 O6 P2 InChI=1S/C38H32F2N4O6P2/c
    1-25-11-16-29-21-30(22-35
    (36(29)41-25)51(45,46)47)
    28-17-12-26(13-18-28)23-3
    7(31-7-3-2-4-8-31,44-34-1
    0-6-5-9-33(34)42-43-44)24
    -27-14-19-32(20-15-27)38(
    39,40)52(48,49)50/h2-22H,
    23-24H2,1H3,(H2,45,46,47)
    (H2,48,49,50)/t37-/m1/s1;
    SZXQFEXBARNEFM-DIPNUNPCSA-N    		 Cc1ccc2cc(cc(c2n1)P(=O)(O)O)c3ccc(cc3)CC
    (Cc4ccc(cc4)C(F)(F)P(=O)(O)O)(c5ccccc5)n
    6c7ccccc7nn6; Cc1ccc2cc(cc(c2n1)P(=O)(O)
    O)c3ccc(cc3)C[C@@](Cc4ccc(cc4)C(F)(F)P(=
    O)(O)O)(c5ccccc5)n6c7ccccc7nn6; Cc1ccc2c
    c(cc(c2n1)[P](O)(O)=O)c3ccc(C[C](Cc4ccc(
    cc4)C(F)(F)[P](O)(O)=O)(n5nnc6ccccc56)c7
    ccccc7)cc3; Cc1ccc2cc(cc(c2n1)[P](O)(O)=
    O)c3ccc(C[C@](Cc4ccc(cc4)C(F)(F)[P](O)(O
    )=O)(n5nnc6ccccc56)c7ccccc7)cc3; O=P(O)(
    O)c1c7nc(ccc7cc(c1)c2ccc(cc2)CC(c3ccccc3
    )(n5nnc4ccccc45)Cc6ccc(cc6)C(F)(F)P(=O)(
    O)O)C    		 6-[4-((2R)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-METHYLQUINOLIN-8-YLPHOSPHONIC ACID
    2428
    215
    CHEMBL200622
    ZINC000100061199    		 4 C27 H27 N5 O2 InChI=1S/C27H27N5O2/c1-32
    (2)15-16-34-22-7-3-19(4-8
    -22)27-29-25(18-11-13-28-
    14-12-18)26(30-27)21-5-9-
    23-20(17-21)6-10-24(23)31
    -33/h3-5,7-9,11-14,17,33H
    ,6,10,15-16H2,1-2H3,(H,29
    ,30)/b31-24-;
    MLSAQOINCGAULQ-QLTSDVKISA-N    		 CN(C)CCOc1ccc(cc1)c2[nH]c(c(n2)c3ccc4c(c
    3)CCC4=NO)c5ccncc5; CN(C)CCOc1ccc(cc1)c2
    [nH]c(c3ccncc3)c(n2)c4ccc5c(CC\C5=N\O)c4
    ; O\N=C5/c4ccc(c2nc(c1ccc(OCCN(C)C)cc1)n
    c2c3ccncc3)cc4CC5; CN(C)CCOc1ccc(cc1)c2[
    nH]c(c(n2)c3ccc\4c(c3)CC/C4=N/O)c5ccncc5
    ; CN(C)CCOc1ccc(cc1)c2[nH]c(c3ccncc3)c(n
    2)c4ccc5c(CCC5=NO)c4    		 (1Z)-5-(2-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-PYRIDIN-4-YL-1H-IMIDAZOL-4-YL)INDAN-1-ONE OXIME
    2429
    216
    CHEMBL284314
    DB06910
    ZINC000003786324    		 2 C25 H30 N2 O3 InChI=1S/C25H30N2O3/c1-3-
    15-26-21(17-19-11-7-5-8-1
    2-19)23(28)24(29)22(27(16
    -4-2)25(26)30)18-20-13-9-
    6-10-14-20/h3-14,21-24,28
    -29H,1-2,15-18H2/t21-,22-
    ,23+,24+/m1/s1;
    IWJSQELMWLOYSO-LWSSLDFYSA-N    		 C=CCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)C
    C=C)Cc2ccccc2)O)O)Cc3ccccc3; C=CCN1C(C(C
    (C(N(C1=O)CC=C)Cc2ccccc2)O)O)Cc3ccccc3;
    O[CH]1[CH](O)[CH](Cc2ccccc2)N(CC=C)C(=O)
    N(CC=C)[CH]1Cc3ccccc3; O[C@@H]1[C@@H](O)
    [C@@H](Cc2ccccc2)N(CC=C)C(=O)N(CC=C)[C@@
    H]1Cc3ccccc3; O=C1N(C(C(O)C(O)C(N1C/C=C)
    Cc2ccccc2)Cc3ccccc3)C\C=C    		 [4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE;
    XK216
    2430
    217    		 2 C6 H12 O2 InChI=1S/C6H12O2/c1-2-3-4
    -6(8)5-7/h2,6-8H,1,3-5H2/
    t6-/m0/s1;
    WGTGQGJDNAGBCC-LURJTMIESA-N    		 OCC(O)CC\C=C; C=CCC[C@@H](CO)O; OC[C@@H]
    (O)CCC=C; C=CCCC(CO)O; OC[CH](O)CCC=C    		 (2S)-HEX-5-ENE-1,2-DIOL
    2431
    218
    CHEMBL1229798
    ZINC000000902189    		 2 C14 H19 N4 O InChI=1S/C14H19N4O/c1-10-
    12(5-7-19)4-3-6-18(10)9-1
    3-8-16-11(2)17-14(13)15/h
    3-4,6,8,19H,5,7,9H2,1-2H3
    ,(H2,15,16,17)/q+1;
    PZWYDZMWPANLMB-UHFFFAOYSA-N    		 Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1; Cc1c(c
    cc[n+]1Cc2cnc(nc2N)C)CCO; n1c(N)c(cnc1C)
    C[n+]2cccc(c2C)CCO    		 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-HYDROXYETHYL)-2-METHYLPYRIDINIUM
    2432
    219
    CHEMBL24811
    DB03114
    ZINC000012503069    		 1 C14 H19 O5 P InChI=1S/C14H19O5P/c15-10
    -13-8-4-5-9-14(13)19-20(1
    6,17)18-11-12-6-2-1-3-7-1
    2/h4-5,8-10,12H,1-3,6-7,1
    1H2,(H,16,17);
    YBEVTZVQKMYQPM-UHFFFAOYSA-N    		 c1ccc(c(c1)OP(O)(OCC2CCCCC2)=O)C=O; c1cc
    c(c(c1)C=O)OP(=O)(O)OCC2CCCCC2; c1ccc(c(
    c1)C=O)O[P@@](=O)(O)OCC2CCCCC2; O[P](=O)
    (OCC1CCCCC1)Oc2ccccc2C=O    		 cyclohexylmethyl 2-formylphenyl hydrogen (S)-phosphate;
    PAS219
    2433
    21A
    CHEMBL2443239
    ZINC000095920748    		 1 C18 H12 F N5 O2 InChI=1S/C18H12FN5O2/c19-
    13-7-5-11(6-8-13)16-14(9-
    15(25)18(26)20-16)10-1-3-
    12(4-2-10)17-21-23-24-22-
    17/h1-9,25H,(H,20,26)(H,2
    1,22,23,24);
    WACGMDCXKWKGHR-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(c(nc2c3ccc(cc3)F)O)O)c4[nH
    ]nnn4; Oc1cc(c2ccc(cc2)c3[nH]nnn3)c(nc1O
    )c4ccc(F)cc4; Fc1ccc(cc1)c4nc(O)c(O)cc4c
    3ccc(c2nnnn2)cc3    		 6-(4-fluorophenyl)-5-[4-(1H-tetrazol-5-yl)phenyl]pyridine-2,3-diol
    2434
    21B
    CHEMBL445
    DB00540
    ZINC000001530741    		 1 C19 H21 N InChI=1S/C19H21N/c1-20-14
    -6-11-19-17-9-4-2-7-15(17
    )12-13-16-8-3-5-10-18(16)
    19/h2-5,7-11,20H,6,12-14H
    2,1H3;
    PHVGLTMQBUFIQQ-UHFFFAOYSA-N    		 CNCCC=C1c2ccccc2CCc3ccccc13; c3cc2c(/C(c
    1c(cccc1)CC2)=C/CCNC)cc3; CNCCC=C1c2cccc
    c2CCc3c1cccc3    		 Nortriptyline;
    3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N-methylpropan-1-amine
    2435
    21C
    ZINC000095921265    		 1 C15 H21 Cl2 N3 O4 S InChI=1S/C15H21Cl2N3O4S/c
    1-2-25(23,24)19-10-3-5-20
    (6-4-10)15(22)9-18-13-7-1
    1(16)12(17)8-14(13)21/h7-
    8,10,18-19,21H,2-6,9H2,1H
    3;
    RIUWVQAWHOOGFK-UHFFFAOYSA-N    		 CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(c(cc2O
    )Cl)Cl; O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2c
    c(Cl)c(Cl)cc2O; CC[S](=O)(=O)NC1CCN(CC1)
    C(=O)CNc2cc(Cl)c(Cl)cc2O    		 N-{1-[N-(4,5-dichloro-2-hydroxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
    2436
    21D
    ZINC000001605332    		 5 C10 H8 O6 S2 InChI=1S/C10H8O6S2/c11-17
    (12,13)9-5-1-3-7-8(9)4-2-
    6-10(7)18(14,15)16/h1-6H,
    (H,11,12,13)(H,14,15,16);
    XTEGVFVZDVNBPF-UHFFFAOYSA-N    		 O[S](=O)(=O)c1cccc2c1cccc2[S](O)(=O)=O;
    c1cc2c(cccc2S(=O)(=O)O)c(c1)S(=O)(=O)O;
    O=S(=O)(O)c1cccc2c1cccc2S(=O)(=O)O    		 naphthalene-1,5-disulfonic acid
    2437
    21E
    CHEMBL3109007
    ZINC000095920977    		 1 C17 H19 N5 O InChI=1S/C17H19N5O/c1-17(
    2,3)22-15(18)13(16(19)23)
    14(21-22)12-9-8-10-6-4-5-
    7-11(10)20-12/h4-9H,18H2,
    1-3H3,(H2,19,23);
    YKVANMRHVMVLJX-UHFFFAOYSA-N    		 CC(C)(C)n1c(c(c(n1)c2ccc3ccccc3n2)C(=O)N
    )N; CC(C)(C)n1nc(c2ccc3ccccc3n2)c(C(N)=O
    )c1N; O=C(c3c(N)n(nc3c1nc2c(cc1)cccc2)C(
    C)(C)C)N    		 5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide
    2438
    21F
    ZINC000098208076    		 3 C16 H23 Cl I N3 O4 S InChI=1S/C16H23ClIN3O4S/c
    1-3-26(23,24)20-11-4-6-21
    (7-5-11)16(22)10-19-14-9-
    13(18)12(17)8-15(14)25-2/
    h8-9,11,19-20H,3-7,10H2,1
    -2H3;
    IECPGMHQJFPFAZ-UHFFFAOYSA-N    		 O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(I)c(Cl
    )cc2OC; CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2c
    c(c(cc2OC)Cl)I; CC[S](=O)(=O)NC1CCN(CC1)
    C(=O)CNc2cc(I)c(Cl)cc2OC    		 N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
    2439
    21G    		 15 C20 H19 F2 N5 O2 InChI=1S/C20H19F2N5O2/c21
    -11-5-12-13(7-24-17(12)23
    -6-11)18-25-8-14(22)19(27
    -18)26-16-10-3-1-9(2-4-10
    )15(16)20(28)29/h5-10,15-
    16H,1-4H2,(H,23,24)(H,28,
    29)(H,25,26,27)/t9-,10+,1
    5-,16-/m0/s1;
    JGPXDNKSIXAZEQ-UIHHKEIPSA-N    		 c1c(cnc2c1c(c[nH]2)c3ncc(c(n3)N[C@@H]4[C
    @H](C5CCC4CC5)C(=O)O)F)F; OC(=O)[CH]1C2C
    CC(CC2)[CH]1Nc3nc(ncc3F)c4c[nH]c5ncc(F)c
    c45; c1c(cnc2c1c(c[nH]2)c3ncc(c(n3)NC4C5
    CCC(C4C(=O)O)CC5)F)F; O=C(O)C5C1CCC(CC1)
    C5Nc2nc(ncc2F)c4c3cc(F)cnc3nc4; OC(=O)[C
    @H]1C2CCC(CC2)[C@@H]1Nc3nc(ncc3F)c4c[nH]
    c5ncc(F)cc45    		 (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;
    3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;
    VX787;
    (2S,3S)-3-((5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl)amino)bicyclo[2.2.2]octane-2-carboxylic acid
    2440
    21H    		 4 C2 H6 O3 InChI=1S/C2H6O3/c3-1-5-2-
    4/h3-4H,1-2H2;
    ARZLUCYKIWYSHR-UHFFFAOYSA-N    		 OCOCO; C(O)OCO oxydimethanol
    2441
    21I    		 1 C24 H25 N7 O2 InChI=1S/C24H25N7O2/c1-2-
    22(32)26-17-11-15(23-20-8
    -3-4-9-21(20)28-29-23)10-
    16(12-17)24(33)25-13-18-1
    4-31(30-27-18)19-6-5-7-19
    /h3-4,8-12,14,19H,2,5-7,1
    3H2,1H3,(H,25,33)(H,26,32
    )(H,28,29);
    BPAOQMOHTMHCAO-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O
    )NCc4cn(nn4)C5CCC5; CCC(=O)Nc1cc(cc(c1)C
    (=O)NCc2cn(nn2)C3CCC3)c4c5ccccc5[nH]n4    		 ~{N}-[(1-cyclobutyl-1,2,3-triazol-4-yl)methyl]-3-(1~{H}-indazol-3-yl)-5-(propanoylamino)benzamide
    2442
    21J
    ZINC000095921267    		 1 C18 H24 Cl2 N2 O6 S InChI=1S/C18H24Cl2N2O6S/c
    1-4-29(24,25)21-11-5-7-22
    (8-6-11)14(23)10-26-15-12
    (19)9-13(20)16-17(15)28-1
    8(2,3)27-16/h9,11,21H,4-8
    ,10H2,1-3H3;
    HZLWQWJVRYNNLF-UHFFFAOYSA-N    		 O=S(=O)(NC3CCN(C(=O)COc2c(Cl)cc(Cl)c1OC(
    Oc12)(C)C)CC3)CC; CCS(=O)(=O)NC1CCN(CC1)
    C(=O)COc2c(cc(c3c2OC(O3)(C)C)Cl)Cl; CC[S
    ](=O)(=O)NC1CCN(CC1)C(=O)COc2c(Cl)cc(Cl)
    c3OC(C)(C)Oc23    		 N-(1-{[(5,7-dichloro-2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]acetyl}piperidin-4-yl)ethanesulfonamide
    2443
    21K
    ZINC000095921266    		 1 C15 H21 Cl2 N3 O3 S InChI=1S/C15H21Cl2N3O3S/c
    1-2-24(22,23)19-12-5-7-20
    (8-6-12)15(21)10-18-14-4-
    3-11(16)9-13(14)17/h3-4,9
    ,12,18-19H,2,5-8,10H2,1H3;
    QFWUINADTOYHEQ-UHFFFAOYSA-N    		 CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2ccc(Cl)
    cc2Cl; O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc
    c(Cl)cc2Cl; CCS(=O)(=O)NC1CCN(CC1)C(=O)C
    Nc2ccc(cc2Cl)Cl    		 N-{1-[N-(2,4-dichlorophenyl)glycyl]piperidin-4-yl}ethanesulfonamide
    2444
    21L
    CHEMBL1945218
    ZINC000073198512    		 1 C32 H29 N O9 InChI=1S/C32H29NO9/c1-16(
    34)26-21(35)14-24-32(2,30
    (26)38)28-22(36)13-23(40-
    3)27(29(28)42-24)31(39)33
    -15-19-12-17(9-10-25(37)4
    1-4)11-18-7-5-6-8-20(18)1
    9/h5-8,11-14,35-36H,9-10,
    15H2,1-4H3,(H,33,39)/t32-
    /m1/s1;
    BLDDPMYSIQFXOT-JGCGQSQUSA-N    		 O=C(OC)CCc2cc1c(cccc1)c(c2)CNC(=O)c4c3OC
    5=CC(O)=C(C(=O)C5(c3c(O)cc4OC)C)C(=O)C;
    COC(=O)CCc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC4
    =CC(=C(C(C)=O)C(=O)[C@@]34C)O)c5ccccc5c1
    ; CC(=O)C1=C(C=C2[C@@](C1=O)(c3c(cc(c(c3
    O2)C(=O)NCc4cc(cc5c4cccc5)CCC(=O)OC)OC)O
    )C)O; CC(=O)C1=C(C=C2C(C1=O)(c3c(cc(c(c3
    O2)C(=O)NCc4cc(cc5c4cccc5)CCC(=O)OC)OC)O
    )C)O; COC(=O)CCc1cc(CNC(=O)c2c(OC)cc(O)c
    3c2OC4=CC(=C(C(C)=O)C(=O)[C]34C)O)c5cccc
    c5c1    		 methyl 3-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}propanoate
    2445
    21M    		 1 C15 H20 Cl2 N2 O4 S InChI=1S/C15H20Cl2N2O4S/c
    1-2-24(21,22)18-12-5-7-19
    (8-6-12)15(20)10-23-14-4-
    3-11(16)9-13(14)17/h3-4,9
    ,12,18H,2,5-8,10H2,1H3;
    XSFRSTBQVCUTJX-UHFFFAOYSA-N    		 CCS(=O)(=O)NC1CCN(CC1)C(=O)COc2ccc(cc2Cl
    )Cl; CC[S](=O)(=O)NC1CCN(CC1)C(=O)COc2cc
    c(Cl)cc2Cl; O=C(N1CCC(NS(=O)(=O)CC)CC1)C
    Oc2ccc(Cl)cc2Cl    		 N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide
    2446
    21N
    ZINC000058631513    		 2 C15 H18 F3 N3 O5 S InChI=1S/C15H18F3N3O5S/c1
    6-15(17,18)8-3-1-7(2-4-8)
    5-19-21-14(27)20-13-12(25
    )11(24)10(23)9(6-22)26-13
    /h1-5,9-13,22-25H,6H2,(H2
    ,20,21,27)/b19-5+/t9-,10-
    ,11+,12-,13-/m1/s1;
    SPEHXGJLVCNQJH-HORNZCGOSA-N    		 c1cc(ccc1C=NNC(=S)NC2C(C(C(C(O2)CO)O)O)O
    )C(F)(F)F; c1cc(ccc1/C=N/NC(=S)N[C@H]2[C
    @@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(F)
    (F)F; S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2c
    cc(cc2)C(F)(F)F; OC[CH]1O[CH](NC(=S)NN=C
    c2ccc(cc2)C(F)(F)F)[CH](O)[CH](O)[CH]1O;
    OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(cc2)C
    (F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O    		 N-{[(2E)-2-{[4-(trifluoromethyl)phenyl]methylidene}hydrazino]carbonothioyl}-beta-D-glucopyranosylamine;
    4-trifluoromethylbenzaldehyde-4-(beta-D-glucopyranosyl)-thiosemicarbazone
    2447
    21O
    CHEMBL2177665    		 1 C19 H15 F3 O5 InChI=1S/C19H15F3O5/c20-1
    9(21,22)13-8-6-12(7-9-13)
    15(23)10-14(11-4-2-1-3-5-
    11)16(17(24)25)18(26)27/h
    1-9,14,16H,10H2,(H,24,25)
    (H,26,27)/t14-/m0/s1;
    MLJPLHGJBUWCBA-AWEZNQCLSA-N    		 c1ccc(cc1)[C@H](CC(=O)c2ccc(cc2)C(F)(F)F
    )C(C(=O)O)C(=O)O; OC(=O)C([CH](CC(=O)c1c
    cc(cc1)C(F)(F)F)c2ccccc2)C(O)=O; FC(F)(F
    )c2ccc(C(=O)CC(c1ccccc1)C(C(=O)O)C(=O)O)
    cc2; OC(=O)C([C@@H](CC(=O)c1ccc(cc1)C(F)
    (F)F)c2ccccc2)C(O)=O; c1ccc(cc1)C(CC(=O)
    c2ccc(cc2)C(F)(F)F)C(C(=O)O)C(=O)O    		 {(1R)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl}propanedioic acid
    2448
    21P
    ZINC000198009843    		 2 C21 H26 O4 Si2 InChI=1S/C21H26O4Si2/c1-2
    6(2)14-27(3,4)19-13-17(9-
    10-18(19)26)21(24-11-12-2
    5-21)16-7-5-15(6-8-16)20(
    22)23/h5-10,13H,11-12,14H
    2,1-4H3,(H,22,23);
    JJYIDLOYXKNNAS-UHFFFAOYSA-N    		 C[Si]1(C)C[Si](C)(C)c2cc(ccc12)C3(OCCO3)
    c4ccc(cc4)C(O)=O; C[Si]1(C[Si](c2c1ccc(c
    2)C3(OCCO3)c4ccc(cc4)C(=O)O)(C)C)C; O=C(
    O)c1ccc(cc1)C2(OCCO2)c3ccc4c(c3)[Si](C[S
    i]4(C)C)(C)C    		 4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-1,3-benzodisilol-5-yl)-1,3-dioxolan-2-yl]benzoic acid
    2449
    21Q
    CHEMBL3787231
    ZINC000059367920    		 1 C20 H27 N3 O5 S InChI=1S/C20H27N3O5S/c1-6
    -15-18(13(5)24)12(4)21-19
    (15)20(26)22-16-11-14(9-1
    0-17(16)25)29(27,28)23(7-
    2)8-3/h9-11,21,25H,6-8H2,
    1-5H3,(H,22,26);
    DPBKLIVPNYGQQG-UHFFFAOYSA-N    		 O=C(c1c(c(c(n1)C)C(=O)C)CC)Nc2cc(ccc2O)S
    (=O)(=O)N(CC)CC; CCc1c(c([nH]c1C(=O)Nc2c
    c(ccc2O)S(=O)(=O)N(CC)CC)C)C(=O)C; CCN(C
    C)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c
    (C(C)=O)c2CC)c1    		 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
    2450
    21R
    ZINC000095921201    		 2 C17 H25 Cl2 N3 O3 S InChI=1S/C17H25Cl2N3O3S/c
    1-3-12-9-14(18)15(19)10-1
    6(12)20-11-17(23)22-7-5-1
    3(6-8-22)21-26(24,25)4-2/
    h9-10,13,20-21H,3-8,11H2,
    1-2H3;
    PGWCCYGESSQJDE-UHFFFAOYSA-N    		 O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(Cl)c(C
    l)cc2CC; CCc1cc(c(cc1NCC(=O)N2CCC(CC2)NS
    (=O)(=O)CC)Cl)Cl; CCc1cc(Cl)c(Cl)cc1NCC(
    =O)N2CCC(CC2)N[S](=O)(=O)CC    		 N-{1-[N-(4,5-dichloro-2-ethylphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
    2451
    21S
    ZINC000095921264    		 1 C15 H19 Cl2 N5 O3 S2 InChI=1S/C15H19Cl2N5O3S2/
    c1-2-27(24,25)21-9-3-5-22
    (6-4-9)12(23)8-18-13-10(1
    6)7-11(17)14-15(13)20-26-
    19-14/h7,9,18,21H,2-6,8H2
    ,1H3;
    YIZDVHQIBSLIHU-UHFFFAOYSA-N    		 O=S(=O)(NC3CCN(C(=O)CNc1c(Cl)cc(Cl)c2nsn
    c12)CC3)CC; CC[S](=O)(=O)NC1CCN(CC1)C(=O
    )CNc2c(Cl)cc(Cl)c3nsnc23; CCS(=O)(=O)NC1
    CCN(CC1)C(=O)CNc2c(cc(c3c2nsn3)Cl)Cl    		 N-{1-[N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)glycyl]piperidin-4-yl}ethanesulfonamide
    2452
    21T    		 4 C25 H31 N3 O3 InChI=1S/C25H31N3O3/c1-25
    (2,3)22-20(13-26-28(22)19
    -6-4-16(5-7-19)24(30)31)2
    3(29)27-21-17-9-14-8-15(1
    1-17)12-18(21)10-14/h4-7,
    13-15,17-18,21H,8-12H2,1-
    3H3,(H,27,29)(H,30,31)/t1
    4-,15+,17-,18+,21-;
    XWBXJBSVYVJAMZ-RCQAVAAASA-N    		 CC(C)(C)c1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC
    3C4CC5CC(C4)CC3C5; CC(C)(C)c1n(ncc1C(=O)
    NC2C3CC4CC(C3)CC2C4)c5ccc(cc5)C(O)=O; O=
    C(O)c1ccc(cc1)n2ncc(c2C(C)(C)C)C(=O)NC5C
    3CC4CC(C3)CC5C4    		 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]benzoic acid
    2453
    21U
    CHEMBL1229801
    DB06911
    ZINC000039024956    		 1 C18 H26 Cl N3 O2 InChI=1S/C18H26ClN3O2/c1-
    12(2)9-15(20)18(24)22-8-4
    -7-16(22)17(23)21-11-13-5
    -3-6-14(19)10-13/h3,5-6,1
    0,12,15-16H,4,7-9,11,20H2
    ,1-2H3,(H,21,23)/t15-,16+
    /m1/s1;
    FHVBVJXZKNCSLP-CVEARBPZSA-N    		 CC(C)C[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2ccc
    c(c2)Cl)N; CC(C)C[CH](N)C(=O)N1CCC[CH]1C
    (=O)NCc2cccc(Cl)c2; CC(C)C[C@@H](N)C(=O)
    N1CCC[C@H]1C(=O)NCc2cccc(Cl)c2; CC(C)CC(
    C(=O)N1CCCC1C(=O)NCc2cccc(c2)Cl)N; O=C(N
    Cc1cccc(Cl)c1)C2N(C(=O)C(N)CC(C)C)CCC2    		 D-leucyl-N-(3-chlorobenzyl)-L-prolinamide
    2454
    21V
    DB04322
    ZINC000001637602    		 3 C21 H25 N5 O6 InChI=1S/C21H25N5O6/c22-2
    1-25-17-14(19(30)26-21)9-
    12(10-23-17)2-1-11-3-5-13
    (6-4-11)18(29)24-15(20(31
    )32)7-8-16(27)28/h3-6,12,
    15H,1-2,7-10H2,(H,24,29)(
    H,27,28)(H,31,32)(H4,22,2
    3,25,26,30)/t12-,15-/m0/s
    1;
    ZUQBAQVRAURMCL-WFASDCNBSA-N    		 O=C(O)C(NC(=O)c1ccc(cc1)CCC3CC=2C(=O)N=C
    (NC=2NC3)N)CCC(=O)O; c1cc(ccc1CCC2CC3=C(
    NC2)NC(=NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O;
    NC1=NC(=O)C2=C(NC[C@@H](CCc3ccc(cc3)C(=
    O)N[C@@H](CCC(O)=O)C(O)=O)C2)N1; c1cc(cc
    c1CC[C@H]2CC3=C(NC2)NC(=NC3=O)N)C(=O)N[C
    @@H](CCC(=O)O)C(=O)O; NC1=NC(=O)C2=C(NC[
    CH](CCc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)
    =O)C2)N1    		 N-(4-{2-[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}benzoyl)-L-glutamic acid;
    5,10-dideazatetrahydrofolic acid
    2455
    21W
    CHEMBL2432011
    ZINC000095920768    		 3 C19 H18 N6 O2 S InChI=1S/C19H18N6O2S/c26-
    17(14-10-28-19-16(14)18(2
    7)24-11-25-19)23-8-13-3-1
    -12(2-4-13)7-20-9-15-21-5
    -6-22-15/h1-6,10-11,20H,7
    -9H2,(H,21,22)(H,23,26)(H
    ,24,25,27);
    RLANZYKQCHLLJS-UHFFFAOYSA-N    		 c1cc(ccc1CNCc2[nH]ccn2)CNC(=O)c3csc4c3C(
    =O)NC=N4; O=C2NC=Nc1scc(c12)C(=O)NCc3ccc
    (cc3)CNCc4nccn4; O=C(NCc1ccc(CNCc2[nH]cc
    n2)cc1)c3csc4N=CNC(=O)c34    		 N-(4-{[(1H-imidazol-2-ylmethyl)amino]methyl}benzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
    2456
    21X
    CHEMBL2432000
    ZINC000095920761    		 2 C15 H14 N4 O2 S InChI=1S/C15H14N4O2S/c16-
    5-9-1-3-10(4-2-9)6-17-13(
    20)11-7-22-15-12(11)14(21
    )18-8-19-15/h1-4,7-8H,5-6
    ,16H2,(H,17,20)(H,18,19,2
    1);
    ZOJIHHOGTNVURO-UHFFFAOYSA-N    		 O=C2NC=Nc1scc(c12)C(=O)NCc3ccc(cc3)CN; c
    1cc(ccc1CN)CNC(=O)c2csc3c2C(=O)NC=N3; NC
    c1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1    		 N-[4-(aminomethyl)benzyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
    2457
    21Y
    ZINC000095921175    		 1 C16 H21 Cl2 N3 O3 InChI=1S/C16H21Cl2N3O3/c1
    -3-15(22)20-4-6-21(7-5-20
    )16(23)10-19-13-8-11(17)1
    2(18)9-14(13)24-2/h8-9,19
    H,3-7,10H2,1-2H3;
    OUZHHLJHIYIRIB-UHFFFAOYSA-N    		 O=C(N1CCN(C(=O)CC)CC1)CNc2cc(Cl)c(Cl)cc2
    OC; CCC(=O)N1CCN(CC1)C(=O)CNc2cc(c(cc2OC
    )Cl)Cl; CCC(=O)N1CCN(CC1)C(=O)CNc2cc(Cl)
    c(Cl)cc2OC    		 1-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piperazin-1-yl)propan-1-one
    2458
    21Z
    ZINC000095920833    		 1 C16 H14 N4 O3 S2 InChI=1S/C16H14N4O3S2/c17
    -15-14(13(21)10-5-2-1-3-6
    -10)24-16(20-15)19-11-7-4
    -8-12(9-11)25(18,22)23/h1
    -9H,17H2,(H,19,20)(H2,18,
    22,23);
    HEKMYKTWCKGDFA-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)c2c(nc(s2)Nc3cccc(c3)S(=O
    )(=O)N)N; Nc1nc(Nc2cccc(c2)[S](N)(=O)=O)
    sc1C(=O)c3ccccc3; O=S(=O)(c3cc(Nc1nc(c(s
    1)C(=O)c2ccccc2)N)ccc3)N    		 3-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
    2459
    220
    DB06912    		 2 C15 H20 O4 InChI=1S/C15H20O4/c16-10-
    3-1-2-6-14(12-18)7-4-8-15
    (13-19)9-5-11-17/h6,8,10-
    13H,1-5,7,9H2;
    WRPMDTWVLJJHMV-UHFFFAOYSA-N    		 O=CCCCC=C(CC\C=C(\CCC=O)C=O)C=O; O=CCCCC
    =C(CCC=C(CCC=O)C=O)C=O; C(CC=C(CCC=C(CCC
    =O)C=O)C=O)CC=O; O=C\C(=C/CCCC=O)CC\C=C(
    \C=O)CCC=O    		 UNDECA-3,7-DIENE-1,3,7,11-TETRACARBALDEHYDE
    2460
    221
    DB06913    		 2 C12 H9 F6 N3 O S InChI=1S/C12H9F6N3OS/c13-
    11(14,15)5-1-6(12(16,17)1
    8)3-7(2-5)21-10(23)8(4-19
    )9(20)22/h1-3,8,10,21,23H
    ,(H2,20,22)/t8?,10-/m1/s1;
    ZTUMRSFHUOBXAC-LHIURRSHSA-N    		 NC(=O)[C@@H](C#N)[C@@H](S)Nc1cc(cc(c1)C(
    F)(F)F)C(F)(F)F; N#CC(C(=O)N)C(S)Nc1cc(c
    c(c1)C(F)(F)F)C(F)(F)F; c1c(cc(cc1C(F)(F
    )F)NC(C(C#N)C(=O)N)S)C(F)(F)F; NC(=O)[CH
    ](C#N)[CH](S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F
    )F    		 (2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE
    2461
    222
    CHEMBL221595
    ZINC000014961556    		 2 C27 H19 Cl2 F N4 O3 InChI=1S/C27H19Cl2FN4O3/c
    28-20-8-3-4-9-23(20)34-25
    (35)13-12-24(31-34)32(22-
    11-10-17(30)16-21(22)29)1
    4-5-15-33-26(36)18-6-1-2-
    7-19(18)27(33)37/h1-4,6-1
    3,16H,5,14-15H2;
    QGJNGXXVCVFADC-UHFFFAOYSA-N    		 Fc1ccc(c(Cl)c1)N(C3=NN(c2c(Cl)cccc2)C(=O
    )C=C3)CCCN5C(=O)c4ccccc4C5=O; c1ccc2c(c1
    )C(=O)N(C2=O)CCCN(c3ccc(cc3Cl)F)C4=NN(C(
    =O)C=C4)c5ccccc5Cl; Fc1ccc(N(CCCN2C(=O)c
    3ccccc3C2=O)C4=NN(C(=O)C=C4)c5ccccc5Cl)c
    (Cl)c1    		 2-(3-{(2-CHLORO-4-FLUOROPHENYL)[1-(2-CHLOROPHENYL)-6-OXO-1,6-DIHYDROPYRIDAZIN-3-YL]AMINO}PROPYL)-1H-ISOINDOLE-1,3(2H)-DIONE
    2462
    223
    ZINC000038600662    		 8 C12 H17 N5 O2 InChI=1S/C12H17N5O2/c13-1
    2-11-10(15-6-16-12)7(1-14
    -11)2-17-3-8(5-18)9(19)4-
    17/h1,6,8-9,14,18-19H,2-5
    H2,(H2,13,15,16)/t8-,9+/m
    1/s1;
    HYYXEHQHMXTTFP-BDAKNGLRSA-N    		 OCC3CN(Cc2cnc1c2ncnc1N)CC3O; c1c(c2c([nH
    ]1)c(ncn2)N)CN3CC(C(C3)O)CO; Nc1ncnc2c(C
    N3C[CH](O)[CH](CO)C3)c[nH]c12; Nc1ncnc2c
    (CN3C[C@H](O)[C@@H](CO)C3)c[nH]c12; c1c(
    c2c([nH]1)c(ncn2)N)C[N@@]3C[C@@H]([C@H](
    C3)O)CO    		 (3R,4R)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-(HYDROXYMETHYL)PYRROLIDIN-3-OL;
    4'-DEAZA-1'-AZA-2'-DEOXY-1'-(9-METHYLENE)-IMMUCILLIN-A
    2463
    224
    CHEMBL495072
    DB06914
    ZINC000036177224    		 1 C15 H17 Cl N2 O2 InChI=1S/C15H17ClN2O2/c16
    -14-3-1-13(2-4-14)5-6-15(
    19-9-10-20-15)11-18-8-7-1
    7-12-18/h1-4,7-8,12H,5-6,
    9-11H2;
    NPIOYRIZNLPLDH-UHFFFAOYSA-N    		 Clc1ccc(cc1)CCC2(OCCO2)Cn3ccnc3; c1cc(cc
    c1CCC2(OCCO2)Cn3ccnc3)Cl; Clc1ccc(CCC2(C
    n3ccnc3)OCCO2)cc1    		 1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHYL)-1H-IMIDAZOLE;
    2-[2-(4-CHLOROPHENYL)ETHYL]-2-[(1H-IMIDAZOL-1-YL)METHYL]-1,3-DIOXOLANE
    2464
    225
    CHEMBL254609
    ZINC000096942202    		 1 C18 H19 Cl2 N O4 InChI=1S/C18H19Cl2NO4/c1-
    5-25-18(23)14-10(3)21-9(2
    )13(17(22)24-4)15(14)11-7
    -6-8-12(19)16(11)20/h6-8,
    15,21H,5H2,1-4H3/t15-/m1/
    s1;
    RZTAMFZIAATZDJ-OAHLLOKOSA-N    		 CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O
    )OC)C)C; CCOC(=O)C1=C(NC(=C([C@H]1c2cccc
    (c2Cl)Cl)C(=O)OC)C)C; CCOC(=O)C1=C(C)NC(
    =C([CH]1c2cccc(Cl)c2Cl)C(=O)OC)C; CCOC(=
    O)C1=C(C)NC(=C([C@H]1c2cccc(Cl)c2Cl)C(=O
    )OC)C; O=C(OC)C1=C(NC(=C(C(=O)OCC)C1c2cc
    cc(Cl)c2Cl)C)C    		 FELODIPINE;
    ethyl methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
    2465
    226
    DB06915
    ZINC000006524423    		 4 C10 H8 O5 InChI=1S/C10H8O5/c11-4-1-
    5-9(6(12)2-4)7(13)3-8(14)
    10(5)15/h1-3,11-15H;
    IISYZEMBGRNYTH-UHFFFAOYSA-N    		 Oc2c1c(O)cc(O)cc1c(O)c(O)c2; c1c(cc(c2c1
    c(c(cc2O)O)O)O)O; Oc1cc(O)c2c(O)cc(O)c(O
    )c2c1    		 naphthalene-1,2,4,5,7-pentol
    2466
    227
    ZINC000035999062    		 1 C24 H29 N5 O4 S InChI=1S/C24H29N5O4S/c1-2
    7-9-11-29(12-10-27)34(30,
    31)23-6-4-5-17-7-8-28(15-
    19(17)23)24-18-13-21(32-2
    )22(33-3)14-20(18)25-16-2
    6-24/h4-6,13-14,16H,7-12,
    15H2,1-3H3;
    XOFGGFSZAJCEEW-UHFFFAOYSA-N    		 CN1CCN(CC1)S(=O)(=O)c2cccc3c2C[N@](CC3)c
    4c5cc(c(cc5ncn4)OC)OC; O=S(=O)(N1CCN(C)C
    C1)c2cccc5c2CN(c4ncnc3c4cc(OC)c(OC)c3)CC
    5; CN1CCN(CC1)S(=O)(=O)c2cccc3c2CN(CC3)c
    4c5cc(c(cc5ncn4)OC)OC; COc1cc2ncnc(N3CCc
    4cccc(c4C3)[S](=O)(=O)N5CCN(C)CC5)c2cc1O
    C    		 6,7-DIMETHOXY-4-{8-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-3,4-DIHYDROISOQUINOLIN-2(1H)-YL}QUINAZOLINE
    2467
    228
    CHEMBL376632
    DB06916
    ZINC000034951255    		 1 C22 H24 N6 O3 InChI=1S/C22H24N6O3/c1-15
    -11-20(26-22(25-15)27-10-
    8-23-13-27)28-9-2-3-17(28
    )21(29)24-7-6-16-4-5-18-1
    9(12-16)31-14-30-18/h4-5,
    8,10-13,17H,2-3,6-7,9,14H
    2,1H3,(H,24,29)/t17-/m1/s
    1;
    LBCGUKCXRVUULK-QGZVFWFLSA-N    		 Cc1cc(nc(n1)n2ccnc2)N3CCC[CH]3C(=O)NCCc4
    ccc5OCOc5c4; Cc1cc(nc(n1)n2ccnc2)N3CCCC3
    C(=O)NCCc4ccc5c(c4)OCO5; Cc1cc(nc(n1)n2c
    cnc2)N3CCC[C@@H]3C(=O)NCCc4ccc5c(c4)OCO5
    ; Cc1cc(nc(n1)n2ccnc2)N3CCC[C@@H]3C(=O)N
    CCc4ccc5OCOc5c4; O=C(NCCc1ccc2OCOc2c1)C5
    N(c3nc(nc(c3)C)n4ccnc4)CCC5    		 N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE
    2468
    229
    CHEMBL475537
    ZINC000096900972    		 6 C11 H16 N4 O4 InChI=1S/C11H16N4O4/c16-3
    -7(8(18)4-17)12-1-6-2-13-
    10-9(6)14-5-15-11(10)19/h
    2,5,7-8,12-13,16-18H,1,3-
    4H2,(H,14,15,19)/t7-,8-/m
    1/s1;
    CGYSFECPLYEOMH-HTQZYQBOSA-N    		 c1c(c2c([nH]1)C(=O)NC=N2)CN[C@H](CO)[C@@
    H](CO)O; OC[CH](O)[CH](CO)NCc1c[nH]c2C(=
    O)NC=Nc12; c1c(c2c([nH]1)C(=O)NC=N2)CNC(
    CO)C(CO)O; O=C1c2c(N=CN1)c(cn2)CNC(C(O)C
    O)CO; OC[C@@H](O)[C@@H](CO)NCc1c[nH]c2C(
    =O)NC=Nc12    		 7-({[(1R,2S)-2,3-DIHYDROXY-1-(HYDROXYMETHYL)PROPYL]AMINO}METHYL)-3,5-DIHYDRO-4H-PYRROLO[3,2-D]PYRIMIDIN-4-ONE
    2469
    22A
    CHEMBL505564
    ZINC000040835314    		 1 C10 H14 N4 O3 InChI=1S/C10H14N4O3/c15-3
    -7(4-16)11-1-6-2-12-9-8(6
    )13-5-14-10(9)17/h2,5,7,1
    1-12,15-16H,1,3-4H2,(H,13
    ,14,17);
    YGATXRRSBPFSBK-UHFFFAOYSA-N    		 O=C1c2c(N=CN1)c(cn2)CNC(CO)CO; OCC(CO)NC
    c1c[nH]c2C(=O)NC=Nc12; c1c(c2c([nH]1)C(=
    O)NC=N2)CNC(CO)CO    		 7-({[2-hydroxy-1-(hydroxymethyl)ethyl]amino}methyl)-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
    2470
    22B    		 48 C50 H76 O4 InChI=1S/C50H76O4/c1-39(2
    3-17-25-41(3)27-19-29-43(
    5)31-33-45(49(11,12)53)35
    -37-47(7,8)51)21-15-16-22
    -40(2)24-18-26-42(4)28-20
    -30-44(6)32-34-46(50(13,1
    4)54)36-38-48(9,10)52/h15
    -34,45-46,51-54H,35-38H2,
    1-14H3/b16-15+,23-17+,24-
    18+,27-19+,28-20?,33-31+,
    34-32?,39-21+,40-22+,41-2
    5+,42-26?,43-29+,44-30?/t
    45-,46?/m1/s1;
    UVCQMCCIAHQDAF-CUMPQFAQSA-N    		 C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=CC=C(C)
    C=C[C@H](CCC(C)(C)O)C(C)(C)O)\C=C\C=C(/C
    )\C=C\C=C(/C)\C=C\[C@H](CCC(C)(C)O)C(C)(
    C)O; CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=CC=C(
    C)C=CC(CCC(C)(C)O)C(C)(C)O)/C=C/C=C(C)/C
    =C/C=C(C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O;
    OC(CCC(/C=C\C(=C\C=C/C(=C/C=C/C(=C/C=C/
    C=C(/C=C/C=C(/C=C/C=C(/C=C/C(CCC(O)(C)C)
    C(O)(C)C)C)C)C)C)C)C)C(O)(C)C)(C)C; CC(=
    CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(CCC(C)(
    C)O)C(C)(C)O)C=CC=C(C)C=CC=C(C)C=CC(CCC(
    C)(C)O)C(C)(C)O; CC(=CC=CC=C(C)C=CC=C(C)
    C=CC=C(C)C=CC(CCC(C)(C)O)C(C)(C)O)C=CC=C
    (C)C=CC=C(C)C=C[CH](CCC(C)(C)O)C(C)(C)O    		 BACTERIORUBERIN
    2471
    22C    		 2 C15 H18 Cl2 N2 O3 InChI=1S/C15H18Cl2N2O3/c1
    -2-14(20)18-5-7-19(8-6-18
    )15(21)10-22-13-4-3-11(16
    )9-12(13)17/h3-4,9H,2,5-8
    ,10H2,1H3;
    YJBVQFKUOLBFAH-UHFFFAOYSA-N    		 CCC(=O)N1CCN(CC1)C(=O)COc2ccc(cc2Cl)Cl;
    O=C(N1CCN(C(=O)CC)CC1)COc2ccc(Cl)cc2Cl;
    CCC(=O)N1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl    		 1-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan-1-one
    2472
    22D
    CHEMBL341824
    DB04196
    ZINC000006628789    		 2 C14 H12 N6 O3 InChI=1S/C14H12N6O3/c15-1
    4-19-11-10(12(21)20-14)18
    -9(6-17-11)5-16-8-3-1-7(2
    -4-8)13(22)23/h1-4,6,16H,
    5H2,(H,22,23)(H3,15,17,19
    ,20,21);
    JOAQINSXLLMRCV-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)O)NCc2cnc3c(n2)C(=O)NC(=N3
    )N; NC1=Nc2ncc(CNc3ccc(cc3)C(O)=O)nc2C(=
    O)N1; O=C(O)c1ccc(cc1)NCc3nc2c(N=C(N)NC2
    =O)nc3    		 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid
    2473
    22E
    ZINC000095921056    		 1 C24 H18 N2 O3 InChI=1S/C24H18N2O3/c1-13
    -17-10-11-25-23(27)21(17)
    14(2)20-18-12-16(8-9-19(1
    8)26-22(13)20)29-24(28)15
    -6-4-3-5-7-15/h3-12,21H,1
    -2H3,(H,25,27)/t21-/m0/s1;
    WTDCOWKJENHJKG-NRFANRHFSA-N    		 CC1=C2c3cc(OC(=O)c4ccccc4)ccc3N=C2C(=C5C
    =CNC(=O)[CH]15)C; CC1=C2c3cc(ccc3N=C2C(=
    C4C1C(=O)NC=C4)C)OC(=O)c5ccccc5; O=C(Oc4
    cc3c(N=C2C(=C1C=CNC(=O)C1C(=C23)C)C)cc4)
    c5ccccc5; CC1=C2c3cc(OC(=O)c4ccccc4)ccc3
    N=C2C(=C5C=CNC(=O)[C@@H]15)C    		 5,11-dimethyl-1-oxo-2,6-dihydro-1h-pyrido[4,3-b]carbazol-9-yl benzoate
    2474
    22F
    CHEMBL563196
    DB06917
    ZINC000002583439    		 1 C12 H8 F N O InChI=1S/C12H8FNO/c13-11-
    3-1-9(2-4-11)12(15)10-5-7
    -14-8-6-10/h1-8H;
    WTRWBYGUMQEFFI-UHFFFAOYSA-N    		 O=C(c1ccc(F)cc1)c2ccncc2; c1cc(ccc1C(=O)
    c2ccncc2)F; Fc1ccc(cc1)C(=O)c2ccncc2    		 (4-fluorophenyl)(pyridin-4-yl)methanone;
    4-(4-fluorobenzoyl)pyridine
    2475
    22G
    ZINC000098208082    		 0 C18 H22 N2 O3 InChI=1S/C18H22N2O3/c19-1
    5(10-13-4-2-1-3-5-13)12-2
    0-17(18(22)23)11-14-6-8-1
    6(21)9-7-14/h1-9,15,17,20
    -21H,10-12,19H2,(H,22,23)
    /t15-,17-/m0/s1;
    MFJJEJUIPHIACN-RDJZCZTQSA-N    		 N[C@H](CN[C@@H](Cc1ccc(O)cc1)C(O)=O)Cc2c
    cccc2; N[CH](CN[CH](Cc1ccc(O)cc1)C(O)=O)
    Cc2ccccc2; c1ccc(cc1)C[C@@H](CN[C@@H](Cc
    2ccc(cc2)O)C(=O)O)N; c1ccc(cc1)CC(CNC(Cc
    2ccc(cc2)O)C(=O)O)N; O=C(O)C(NCC(N)Cc1cc
    ccc1)Cc2ccc(O)cc2    		 N-[(2S)-2-amino-3-phenylpropyl]-L-tyrosine
    2476
    22H
    ZINC000098208083    		 4 C11 H22 N O11 P InChI=1S/C11H22NO11P/c1-5
    (11(17)18)23-10(7(3-13)12
    -6(2)14)9(16)8(15)4-22-24
    (19,20)21/h5,7-10,13,15-1
    6H,3-4H2,1-2H3,(H,12,14)(
    H,17,18)(H2,19,20,21)/t5-
    ,7+,8-,9-,10-/m1/s1;
    JLFWJRHCFGCYAT-TVVSKHENSA-N    		 C[C@H](C(=O)O)O[C@H]([C@H](CO)NC(=O)C)[C
    @@H]([C@@H](COP(=O)(O)O)O)O; CC(C(=O)O)O
    C(C(CO)NC(=O)C)C(C(COP(=O)(O)O)O)O; C[CH
    ](O[CH]([CH](O)[CH](O)CO[P](O)(O)=O)[CH]
    (CO)NC(C)=O)C(O)=O; C[C@@H](O[C@@H]([C@H
    ](O)[C@H](O)CO[P](O)(O)=O)[C@H](CO)NC(C)
    =O)C(O)=O; O=P(OCC(O)C(O)C(OC(C(=O)O)C)C
    (NC(=O)C)CO)(O)O    		 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-D-glucitol
    2477
    22J
    ZINC000098208084    		 1 C12 H8 F2 O4 InChI=1S/C12H8F2O4/c13-8-
    4-2-1-3-7(8)11(16)9(14)5-
    6-10(15)12(17)18/h1-6,9H,
    (H,17,18)/b6-5+/t9-/m1/s1;
    YTBJKOAMJGQNPQ-VUHVRTRXSA-N    		 c1ccc(c(c1)C(=O)[C@@H](/C=C/C(=O)C(=O)O)
    F)F; c1ccc(c(c1)C(=O)C(C=CC(=O)C(=O)O)F)
    F; OC(=O)C(=O)C=C[CH](F)C(=O)c1ccccc1F;
    OC(=O)C(=O)\C=C\[C@@H](F)C(=O)c1ccccc1F;
    O=C(c1ccccc1F)C(F)\C=C\C(=O)C(=O)O    		 (3E,5R)-5-fluoro-6-(2-fluorophenyl)-2,6-dioxohex-3-enoic acid
    2478
    22K
    ZINC000058638484    		 1 C16 H20 Br N7 InChI=1S/C16H20BrN7/c1-23
    -8-10(6-20-23)12-7-21-24-
    15(19)13(17)14(22-16(12)2
    4)9-3-2-4-11(18)5-9/h6-9,
    11H,2-5,18-19H2,1H3/t9-,1
    1+/m1/s1;
    CKLKHZYNDIKOOE-KOLCDFICSA-N    		 Cn1cc(cn1)c2cnn3c(N)c(Br)c(nc23)[CH]4CCC
    [CH](N)C4; Cn1cc(cn1)c2cnn3c2nc(c(c3N)Br
    )C4CCCC(C4)N; Cn1cc(cn1)c2cnn3c2nc(c(c3N
    )Br)[C@@H]4CCC[C@@H](C4)N; Cn1cc(cn1)c2c
    nn3c(N)c(Br)c(nc23)[C@@H]4CCC[C@H](N)C4;
    Brc1c(N)n3ncc(c3nc1C2CCCC(N)C2)c4cn(nc4
    )C    		 5-[(1R,3S)-3-aminocyclohexyl]-6-bromo-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
    2479
    22L
    CHEMBL1369722
    ZINC000008578704    		 5 C12 H8 N2 O S InChI=1S/C12H8N2OS/c15-11
    -10-9(8-4-2-1-3-5-8)6-16-
    12(10)14-7-13-11/h1-7H,(H
    ,13,14,15);
    OLGMRBGIXZANNV-UHFFFAOYSA-N    		 O=C2NC=Nc1scc(c12)c3ccccc3; c1ccc(cc1)c2
    csc3c2C(=O)NC=N3; O=C1NC=Nc2scc(c3ccccc3
    )c12    		 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one
    2480
    22M
    DB06918
    ZINC000024802982    		 1 C16 H15 N3 InChI=1S/C16H15N3/c1-10-4
    -2-3-5-13(10)15-8-11-6-7-
    12(16(17)18)9-14(11)19-15
    /h2-9,19H,1H3,(H3,17,18);
    ZRYXDGAKQGRHFG-UHFFFAOYSA-N    		 [H]N=C(c1ccc2cc([nH]c2c1)c3ccccc3C)N; [H
    ]/N=C(\c1ccc2cc([nH]c2c1)c3ccccc3C)/N; C
    c1ccccc1c2[nH]c3cc(ccc3c2)C(N)=N; [N@H]=
    C(c1ccc2c(c1)nc(c2)c3ccccc3C)N    		 2-(2-METHYLPHENYL)-1H-INDOLE-6-CARBOXIMIDAMIDE
    2481
    22N
    ZINC000006777826    		 1 C14 H24 N2 O4 InChI=1S/C14H24N2O4/c1-4-
    10(5-2)20-12-7-9(14(18)19
    )6-11(15)13(12)16-8(3)17/
    h7,10-13H,4-6,15H2,1-3H3,
    (H,16,17)(H,18,19)/t11-,1
    2+,13-/m0/s1;
    NENPYTRHICXVCS-XQQFMLRXSA-N    		 CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)O; CCC
    (CC)O[C@@H]1C=C(C[C@@H]([C@@H]1NC(=O)C)N
    )C(=O)O; CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@
    @H]1NC(C)=O)C(O)=O; CCC(CC)O[CH]1C=C(C[C
    H](N)[CH]1NC(C)=O)C(O)=O; O=C(O)C1=CC(OC
    (CC)CC)C(NC(=O)C)C(N)C1    		 (3R,4S,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid;
    stereomutated oseltamivir carboxylate
    2482
    22O
    ZINC000058638613    		 2 C14 H18 Br N3 O5 S InChI=1S/C14H18BrN3O5S/c1
    5-8-3-1-2-7(4-8)5-16-18-1
    4(24)17-13-12(22)11(21)10
    (20)9(6-19)23-13/h1-5,9-1
    3,19-22H,6H2,(H2,17,18,24
    )/b16-5+/t9-,10-,11+,12-,
    13-/m1/s1;
    PGBHKZPXJWINSR-QCOQDYPWSA-N    		 c1cc(cc(c1)Br)C=NNC(=S)NC2C(C(C(C(O2)CO)
    O)O)O; OC[CH]1O[CH](NC(=S)NN=Cc2cccc(Br)
    c2)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@@H]
    (NC(=S)N/N=C/c2cccc(Br)c2)[C@H](O)[C@@H]
    (O)[C@@H]1O; c1cc(cc(c1)Br)/C=N/NC(=S)N[
    C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O
    )O; S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc
    c(Br)c2    		 N-({(2E)-2-[(3-bromophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine;
    3-bromobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone;
    N-({(2E)-2-[(3-bromophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucosylamine;
    N-({(2E)-2-[(3-bromophenyl)methylidene]hydrazino}carbonothioyl)-D-glucosylamine;
    N-({(2E)-2-[(3-bromophenyl)methylidene]hydrazino}carbonothioyl)-glucosylamine
    2483
    22P
    ZINC000098208085    		 0 C11 H15 N O3 InChI=1S/C11H15NO3/c12-8-
    11(15,10(13)14)7-6-9-4-2-
    1-3-5-9/h1-5,15H,6-8,12H2
    ,(H,13,14)/t11-/m1/s1;
    IUOCOUFAWITNIG-LLVKDONJSA-N    		 NC[C@](O)(CCc1ccccc1)C(O)=O; c1ccc(cc1)C
    CC(CN)(C(=O)O)O; NC[C](O)(CCc1ccccc1)C(O
    )=O; c1ccc(cc1)CC[C@@](CN)(C(=O)O)O; O=C
    (O)C(O)(CCc1ccccc1)CN    		 (2R)-2-(aminomethyl)-2-hydroxy-4-phenylbutanoic acid
    2484
    22Q
    ZINC000263620685    		 0 C9 H12 N2 O2 S InChI=1S/C9H12N2O2S/c1-5(
    2)3-6-8(12)11-9(13)7(4-14
    )10-6/h4-5,14H,3H2,1-2H3,
    (H,11,12,13)/b7-4-;
    LANOUHHLDBRRIB-DAXSKMNVSA-N    		 CC(C)CC1=NC(=CS)C(=O)NC1=O; CC(C)CC1=N/C
    (=C\S)/C(=O)NC1=O; CC(C)CC1=N\C(=C/S)C(=
    O)NC1=O; O=C1C(=N/C(C(=O)N1)=C\S)CC(C)C    		 (3Z)-5-(2-methylpropyl)-3-(sulfanylmethylidene)pyrazine-2,6(1H,3H)-dione
    2485
    22R
    CHEMBL3609917
    ZINC000003711477    		 0 C17 H18 N2 InChI=1S/C17H18N2/c1-12-1
    5(9-10-18)16-11-14(7-8-17
    (16)19-12)13-5-3-2-4-6-13
    /h2-8,11,19H,9-10,18H2,1H
    3;
    RTQDHEDMMHPAFT-UHFFFAOYSA-N    		 Cc1[nH]c2ccc(cc2c1CCN)c3ccccc3; Cc1c(c2c
    c(ccc2[nH]1)c3ccccc3)CCN    		 2-(2-methyl-5-phenyl-1H-indole-3-yl)ethan-1-amine
    2486
    22S
    ZINC000058631759    		 2 C14 H18 Cl N3 O5 S InChI=1S/C14H18ClN3O5S/c1
    5-8-4-2-1-3-7(8)5-16-18-1
    4(24)17-13-12(22)11(21)10
    (20)9(6-19)23-13/h1-5,9-1
    3,19-22H,6H2,(H2,17,18,24
    )/b16-5+/t9-,10-,11+,12-,
    13-/m1/s1;
    HKDGHOCNKASZRS-QCOQDYPWSA-N    		 c1ccc(c(c1)C=NNC(=S)NC2C(C(C(C(O2)CO)O)O
    )O)Cl; OC[C@H]1O[C@@H](NC(=S)N\N=C\c2ccc
    cc2Cl)[C@H](O)[C@@H](O)[C@@H]1O; c1ccc(c
    (c1)/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H
    ]([C@H](O2)CO)O)O)O)Cl; S=C(NC1OC(C(O)C(
    O)C1O)CO)N/N=C/c2ccccc2Cl; OC[CH]1O[CH](
    NC(=S)NN=Cc2ccccc2Cl)[CH](O)[CH](O)[CH]1
    O    		 N-({(2E)-2-[(2-chlorophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine;
    2-chlorobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone;
    N-({(2E)-2-[(2-chlorophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucosylamine;
    N-({(2E)-2-[(2-chlorophenyl)methylidene]hydrazino}carbonothioyl)-D-glucosylamine;
    N-({(2E)-2-[(2-chlorophenyl)methylidene]hydrazino}carbonothioyl)-glucosylamine
    2487
    22T
    CHEMBL2391620
    ZINC000095920661    		 1 C13 H13 Cl N2 O2 InChI=1S/C13H13ClN2O2/c14
    -11-6-10-8(1-4-16-13(10)1
    7)5-12(11)18-9-2-3-15-7-9
    /h1,4-6,9,15H,2-3,7H2,(H,
    16,17)/t9-/m0/s1;
    CHDOJNHHXLLFJK-VIFPVBQESA-N    		 c1c2c(cc(c1O[C@H]3CCNC3)Cl)C(=O)NC=C2; C
    lc1cc2C(=O)NC=Cc2cc1O[CH]3CCNC3; c1c2c(c
    c(c1OC3CCNC3)Cl)C(=O)NC=C2; Clc1cc2C(=O)
    NC=Cc2cc1O[C@H]3CCNC3; O=C3NC=Cc2cc(OC1C
    CNC1)c(Cl)cc23    		 7-chloranyl-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one
    2488
    22U
    CHEMBL321130
    DB06919    		 2 C21 H24 Cl N3 O2 InChI=1S/C21H24ClN3O2/c22
    -17-9-4-8-16(12-17)14-24-
    20(26)19-10-5-11-25(19)21
    (27)18(23)13-15-6-2-1-3-7
    -15/h1-4,6-9,12,18-19H,5,
    10-11,13-14,23H2,(H,24,26
    )/t18-,19+/m1/s1;
    CJHLRGCXPGIPCB-MOPGFXCFSA-N    		 N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3
    cccc(Cl)c3; O=C(NCc1cccc(Cl)c1)C3N(C(=O)
    C(N)Cc2ccccc2)CCC3; c1ccc(cc1)C[C@H](C(=
    O)N2CCC[C@H]2C(=O)NCc3cccc(c3)Cl)N; c1cc
    c(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cccc(c3)Cl
    )N; N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=
    O)NCc3cccc(Cl)c3    		 D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide;
    (2S)-1-[(2R)-2-amino-3-phenyl-propanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
    2489
    22W
    ZINC000263620372    		 0 C9 H12 N2 O2 S InChI=1S/C9H12N2O2S/c1-3-
    5(2)7(10)8-11-6(4-14)9(12
    )13-8/h5,7H,3,10H2,1-2H3/
    t5-,7-/m0/s1;
    DSEPZXYWTJIYER-FSPLSTOPSA-N    		 CCC(C)C(C1=NC(=C=S)C(=O)O1)N; CC[CH](C)[
    CH](N)C1=NC(=C=S)C(=O)O1; CC[C@H](C)[C@@
    H](C1=NC(=C=S)C(=O)O1)N; S=C=C1/N=C(OC1=
    O)C(N)C(C)CC; CC[C@H](C)[C@H](N)C1=NC(=C
    =S)C(=O)O1    		 2-[(1S,2S)-1-amino-2-methylbutyl]-4-(thioxomethylidene)-1,3-oxazol-5(4H)-one
    2490
    22X
    CHEMBL589399
    ZINC000044460345    		 6 C28 H45 Cl N4 O3 InChI=1S/C28H45ClN4O3/c1-
    21(34)31-15-8-14-28(36,23
    -11-6-13-25(29)18-23)24-1
    2-7-16-33(20-24)27(35)32-
    26(19-30-2)17-22-9-4-3-5-
    10-22/h6,11,13,18,22,24,2
    6,30,36H,3-5,7-10,12,14-1
    7,19-20H2,1-2H3,(H,31,34)
    (H,32,35)/t24-,26+,28-/m1
    /s1;
    PPGUIDOUTGLYCO-MAARLIENSA-N    		 CC(=O)NCCC[C@@](c1cccc(c1)Cl)([C@@H]2CCC
    N(C2)C(=O)N[C@@H](CC3CCCCC3)CNC)O; CNC[C
    @H](CC1CCCCC1)NC(=O)N2CCC[C@H](C2)[C@@](
    O)(CCCNC(C)=O)c3cccc(Cl)c3; CC(=O)NCCCC(
    c1cccc(c1)Cl)(C2CCCN(C2)C(=O)NC(CC3CCCCC
    3)CNC)O; CNC[CH](CC1CCCCC1)NC(=O)N2CCC[C
    H](C2)[C](O)(CCCNC(C)=O)c3cccc(Cl)c3    		 (3R)-3-[(1S)-4-(acetylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide
    2491
    22Y
    CHEMBL2430735
    ZINC000095920567    		 3 C19 H17 Cl N4 O2 InChI=1S/C19H17ClN4O2/c1-
    11(12-5-3-2-4-6-12)23-18-
    17(21)22-10-16(24-18)14-9
    -13(19(25)26)7-8-15(14)20
    /h2-11H,1H3,(H2,21,22)(H,
    23,24)(H,25,26)/t11-/m1/s
    1;
    NKUNTWSMUIPKSU-LLVKDONJSA-N    		 CC(c1ccccc1)Nc2c(ncc(n2)c3cc(ccc3Cl)C(=O
    )O)N; C[C@H](c1ccccc1)Nc2c(ncc(n2)c3cc(c
    cc3Cl)C(=O)O)N; C[C@@H](Nc1nc(cnc1N)c2cc
    (ccc2Cl)C(O)=O)c3ccccc3; O=C(O)c3cc(c2nc
    (NC(c1ccccc1)C)c(nc2)N)c(Cl)cc3; C[CH](N
    c1nc(cnc1N)c2cc(ccc2Cl)C(O)=O)c3ccccc3    		 3-(5-amino-6-{[(1R)-1-phenylethyl]amino}pyrazin-2-yl)-4-chlorobenzoic acid
    2492
    22Z
    ZINC000095921222    		 1 C19 H25 N5 O3 InChI=1S/C19H25N5O3/c1-2-
    3-4-5-9-22-17-11-16(23-13
    -14-7-6-8-21-12-14)15(19(
    20)25)10-18(17)24(26)27/h
    6-8,10-12,22-23H,2-5,9,13
    H2,1H3,(H2,20,25);
    VYDLJENKOXKXDK-UHFFFAOYSA-N    		 CCCCCCNc1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc
    2cccnc2; [O-][N+](=O)c2c(NCCCCCC)cc(NCc1
    cccnc1)c(C(=O)N)c2; CCCCCCNc1cc(NCc2cccn
    c2)c(cc1[N+]([O-])=O)C(N)=O    		 4-(hexylamino)-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
    2493
    230
    CHEMBL476186
    DB06920    		 1 C24 H22 Cl F N4 O4 InChI=1S/C24H22ClFN4O4/c1
    -34-18-13-21(30(14-18)24(
    33)27-16-7-5-15(25)6-8-16
    )23(32)28-20-10-9-17(12-1
    9(20)26)29-11-3-2-4-22(29
    )31/h2-12,18,21H,13-14H2,
    1H3,(H,27,33)(H,28,32)/t1
    8-,21-/m1/s1;
    QQBKAVAGLMGMHI-WIYYLYMNSA-N    		 COC1CC(N(C1)C(=O)Nc2ccc(cc2)Cl)C(=O)Nc3c
    cc(cc3F)N4C=CC=CC4=O; Clc1ccc(cc1)NC(=O)
    N2CC(OC)CC2C(=O)Nc3c(F)cc(cc3)N4C=CC=CC4
    =O; CO[C@@H]1C[C@@H](N(C1)C(=O)Nc2ccc(cc
    2)Cl)C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O; CO[C
    @@H]1C[C@@H](N(C1)C(=O)Nc2ccc(Cl)cc2)C(=
    O)Nc3ccc(cc3F)N4C=CC=CC4=O; CO[CH]1C[CH]
    (N(C1)C(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(cc3
    F)N4C=CC=CC4=O    		 (2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-4-METHOXYPYRROLIDINE-1,2-DICARBOXAMIDE;
    PD-0348292
    2494
    231
    CHEMBL14145
    DB03254
    ZINC000004692811    		 2 C9 H8 N2 InChI=1S/C9H8N2/c1-2-4-8(
    5-3-1)9-6-10-7-11-9/h1-7H
    ,(H,10,11);
    XHLKOHSAWQPOFO-UHFFFAOYSA-N    		 [nH]1cnc(c1)c2ccccc2; c1ccc(cc1)c2c[nH]c
    n2; n2c(c1ccccc1)cnc2    		 4-PHENYL-1H-IMIDAZOLE
    2495
    232
    CHEMBL1182749
    ZINC000095539889    		 0 C49 H56 N6 O2 InChI=1S/C49H54N6O2/c1-56
    -38-8-12-44-40(30-38)48-4
    2-32-54(24-18-36(42)6-10-
    46(48)50-44)28-26-52-20-1
    4-34(15-21-52)4-3-5-35-16
    -22-53(23-17-35)27-29-55-
    25-19-37-7-11-47-49(43(37
    )33-55)41-31-39(57-2)9-13
    -45(41)51-47/h6-13,18-19,
    24-25,30-35H,3-5,14-17,20
    -23,26-29H2,1-2H3/p+2;
    OAPSNAJHSNYHAG-UHFFFAOYSA-P    		 O(c3cc4c2c1c[n+](ccc1ccc2nc4cc3)CCN5CCC(
    CC5)CCCC%10CCN(CC[n+]9cc8c7c6cc(OC)ccc6n
    c7ccc8cc9)CC%10)C; COc1ccc2[nH]c3ccc4cc[
    n+](CCN5CCC(CCCC6CCN(CC6)CC[n+]7ccc8ccc9
    [nH]c%10ccc(OC)cc%10c9c8c7)CC5)cc4c3c2c1
    ; COc1ccc2c(c1)c3c([nH]2)ccc4c3c[n+](cc4
    )CCN5CCC(CC5)CCCC6CCN(CC6)CC[n+]7ccc8ccc
    9c(c8c7)c1cc(ccc1[nH]9)OC    		 1,3-DI[[[10-METHOXY-7H-PYRIDO[4,3-C]CARBAZOL-2-IUMYL]-ETHYL]-PIPERIDIN-4-YL]-PROPANE;
    BIS INTERCALATOR D232
    2496
    233
    DB02474
    ZINC000006482316    		 3 C14 H26 N2 O8 InChI=1S/C14H26N2O8/c1-23
    -14(22)15-6-4-2-3-5-9(18)
    16-13-12(21)11(20)10(19)8
    (7-17)24-13/h8,10-13,17,1
    9-21H,2-7H2,1H3,(H,15,22)
    (H,16,18)/t8-,10+,11+,12-
    ,13-/m1/s1;
    YTYAKGJMNHDUDF-UUWLPUTASA-N    		 COC(=O)NCCCCCC(=O)NC1C(C(C(C(O1)CO)O)O)O
    ; COC(=O)NCCCCCC(=O)N[C@H]1[C@@H]([C@H](
    [C@H]([C@H](O1)CO)O)O)O; O=C(NC1OC(C(O)C
    (O)C1O)CO)CCCCCNC(=O)OC; COC(=O)NCCCCCC(
    =O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O;
    COC(=O)NCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@H
    ](O)[C@H](O)[C@H]1O    		 [5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLCARBAMOYL)-PENTYL]-CARBAMIC ACID METHYL ESTER;
    BMSC-0013
    2497
    234
    CHEMBL117869
    DB02014
    ZINC000002047375    		 1 C21 H16 F N O7 InChI=1S/C21H16FNO7/c1-28
    -21(27)19-16(24)5-2-6-17(
    19)29-9-3-4-12-7-8-14(22)
    13(10-12)18-11-15(20(25)2
    6)23-30-18/h2-8,10-11,24H
    ,9H2,1H3,(H,25,26)/b4-3+;
    QKHWJUMLYAYZFS-ONEGZZNKSA-N    		 COC(=O)c1c(cccc1OC\C=C\c2ccc(c(c2)c3cc(n
    o3)C(=O)O)F)O; O=C(O)c3noc(c2c(F)ccc(/C=
    C/COc1cccc(O)c1C(=O)OC)c2)c3; COC(=O)c1c
    (cccc1OCC=Cc2ccc(c(c2)c3cc(no3)C(=O)O)F)
    O; COC(=O)c1c(O)cccc1OC/C=C/c2ccc(F)c(c2
    )c3onc(c3)C(O)=O; COC(=O)c1c(O)cccc1OCC=
    Cc2ccc(F)c(c2)c3onc(c3)C(O)=O    		 5-{2-FLUORO-5-[3-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-PROPENYL]-PHENYL}-ISOXAZOLE-3-CARBOXYLIC ACID;
    COMPOUND 9
    2498
    235
    DB06921
    ZINC000016052381    		 3 C20 H27 N2 O6 P S InChI=1S/C20H27N2O6PS/c1-
    14(2)19(22-30(27,28)17-9-
    4-3-5-10-17)29(25,26)13-1
    8(20(23)24)16-8-6-7-15(11
    -16)12-21/h3-11,14,18-19,
    22H,12-13,21H2,1-2H3,(H,2
    3,24)(H,25,26)/t18-,19+/m
    0/s1;
    FNZHLCNFXRRIIC-RBUKOAKNSA-N    		 CC(C)[C@H](NS(=O)(=O)c1ccccc1)[P@@](=O)(
    C[C@@H](c2cccc(c2)CN)C(=O)O)O; CC(C)[CH]
    (N[S](=O)(=O)c1ccccc1)[P](O)(=O)C[CH](C(
    O)=O)c2cccc(CN)c2; CC(C)[C@H](N[S](=O)(=
    O)c1ccccc1)[P@@](O)(=O)C[C@H](C(O)=O)c2c
    ccc(CN)c2; CC(C)C(NS(=O)(=O)c1ccccc1)P(=
    O)(CC(c2cccc(c2)CN)C(=O)O)O; O=S(=O)(c1c
    cccc1)NC(C(C)C)P(=O)(O)CC(c2cccc(c2)CN)C
    (=O)O    		 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-HYDROXY{(1R)-2-METHYL-1-[(PHENYLSULFONYL)AMINO]PROPYL}PHOSPHORYL]PROPANOIC ACID
    2499
    237
    CHEMBL1229814
    ZINC000003916351    		 1 C26 H25 Cl F N3 O5 S InChI=1S/C26H25ClFN3O5S/c
    1-36-19-14-23(31(15-19)26
    (33)29-18-10-8-17(27)9-11
    -18)25(32)30-22-12-7-16(1
    3-21(22)28)20-5-3-4-6-24(
    20)37(2,34)35/h3-13,19,23
    H,14-15H2,1-2H3,(H,29,33)
    (H,30,32)/t19-,23-/m1/s1;
    QBTQRXKLWHEJQY-AUSIDOKSSA-N    		 COC1CC(N(C1)C(=O)Nc2ccc(cc2)Cl)C(=O)Nc3c
    cc(cc3F)c4ccccc4S(=O)(=O)C; CO[C@@H]1C[C
    @@H](N(C1)C(=O)Nc2ccc(cc2)Cl)C(=O)Nc3ccc
    (cc3F)c4ccccc4S(=O)(=O)C; O=C(Nc1ccc(Cl)
    cc1)N4C(C(=O)Nc3ccc(c2ccccc2S(=O)(=O)C)c
    c3F)CC(OC)C4; CO[CH]1C[CH](N(C1)C(=O)Nc2
    ccc(Cl)cc2)C(=O)Nc3ccc(cc3F)c4ccccc4[S](
    C)(=O)=O; CO[C@@H]1C[C@@H](N(C1)C(=O)Nc2
    ccc(Cl)cc2)C(=O)Nc3ccc(cc3F)c4ccccc4[S](
    C)(=O)=O    		 (2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[3-FLUORO-2'-(METHYLSULFONYL)BIPHENYL-4-YL]-4-METHOXYPYRROLIDINE-1,2-DICARBOXAMIDE
    2500
    238
    ZINC000058638618    		 1 C23 H15 Cl F N O2 InChI=1S/C23H15ClFNO2/c1-
    13-21(23(27)28)18-12-16(2
    4)10-11-20(18)26-22(13)15
    -8-6-14(7-9-15)17-4-2-3-5
    -19(17)25/h2-12H,1H3,(H,2
    7,28);
    JMFHBQIOFLEORU-UHFFFAOYSA-N    		 Cc1c(c2cc(ccc2nc1c3ccc(cc3)c4ccccc4F)Cl)
    C(=O)O; Cc1c(nc2ccc(Cl)cc2c1C(O)=O)c3ccc
    (cc3)c4ccccc4F; Fc1ccccc1c4ccc(c2nc3ccc(
    Cl)cc3c(c2C)C(=O)O)cc4    		 6-CHLORO-2-(2'-FLUOROBIPHENYL-4-YL)-3-METHYLQUINOLINE-4-CARBOXYLIC ACID
    2501
    239
    CHEMBL324168
    DB02398
    ZINC000002047485    		 2 C19 H18 N4 O InChI=1S/C19H18N4O/c20-11
    -12-1-7-17(8-2-12)23-19(2
    4)16-6-4-13-9-15(18(21)22
    )5-3-14(13)10-16/h1-10H,1
    1,20H2,(H3,21,22)(H,23,24
    );
    NLBDETRVUYOIHQ-UHFFFAOYSA-N    		 O=C(Nc1ccc(cc1)CN)c3cc2ccc(C(=[N@H])N)cc
    2cc3; NCc1ccc(NC(=O)c2ccc3cc(ccc3c2)C(N)
    =N)cc1; [H]N=C(c1ccc2cc(ccc2c1)C(=O)Nc3c
    cc(cc3)CN)N; [H]/N=C(/c1ccc2cc(ccc2c1)C(
    =O)Nc3ccc(cc3)CN)\N    		 6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-2-NAPHTHAMIDE;
    6-[N-(4-(AMINOMETHYL)PHENYL)CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE
    2502
    23A
    CHEMBL491995
    ZINC000000332561    		 4 C7 H6 O3 InChI=1S/C7H6O3/c8-4-5-2-
    1-3-6(9)7(5)10/h1-4,9-10H;
    IXWOUPGDGMCKGT-UHFFFAOYSA-N    		 O=Cc1cccc(O)c1O; Oc1cccc(C=O)c1O; c1cc(c
    (c(c1)O)O)C=O    		 2,3-DIHYDROXYBENZALDEHYDE
    2503
    23B
    ZINC000001731110    		 1 C5 H10 O4 InChI=1S/C5H10O4/c1-3(6)5
    (2,9)4(7)8/h3,6,9H,1-2H3,
    (H,7,8)/t3-,5+/m1/s1;
    AOWPAWLEXIYETE-WUJLRWPWSA-N    		 CC(C(C)(C(=O)O)O)O; C[C@H]([C@@](C)(C(=O
    )O)O)O; C[C@@H](O)[C@](C)(O)C(O)=O; O=C(
    O)C(O)(C)C(O)C; C[CH](O)[C](C)(O)C(O)=O    		 (2S,3R)-2,3-dihydroxy-2-methylbutanoic acid
    2504
    23C
    CHEMBL405886
    DB06922    		 2 C22 H15 N O6 InChI=1S/C22H15NO6/c24-19
    -16-9-8-14(21(26)27)10-17
    (16)20(25)23(19)18(22(28)
    29)11-13-6-3-5-12-4-1-2-7
    -15(12)13/h1-10,18H,11H2,
    (H,26,27)(H,28,29)/t18-/m
    1/s1;
    CZNPWASYMRBJCX-GOSISDBHSA-N    		 c1ccc2c(c1)cccc2CC(C(=O)O)N3C(=O)c4ccc(c
    c4C3=O)C(=O)O; O=C(O)C(N2C(=O)c1ccc(cc1C
    2=O)C(=O)O)Cc4c3ccccc3ccc4; c1ccc2c(c1)c
    ccc2C[C@H](C(=O)O)N3C(=O)c4ccc(cc4C3=O)C
    (=O)O; OC(=O)[CH](Cc1cccc2ccccc12)N3C(=O
    )c4ccc(cc4C3=O)C(O)=O; OC(=O)[C@@H](Cc1c
    ccc2ccccc12)N3C(=O)c4ccc(cc4C3=O)C(O)=O    		 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
    2505
    23D
    CHEMBL1532768    		 5 C19 H24 Cl N7 InChI=1S/C19H24ClN7/c1-2-
    27-11-22-16-17(23-13-7-5-
    6-12(20)10-13)25-19(26-18
    (16)27)24-15-9-4-3-8-14(1
    5)21/h5-7,10-11,14-15H,2-
    4,8-9,21H2,1H3,(H2,23,24,
    25,26)/t14-,15-/m1/s1;
    UTBSBSOBZHXMHI-HUUCEWRRSA-N    		 CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]4CCCC[
    C@H]4N)nc12; CCn1cnc2c1nc(nc2Nc3cccc(c3)
    Cl)NC4CCCCC4N; Clc1cccc(c1)Nc3nc(nc2c3nc
    n2CC)NC4CCCCC4N; CCn1cnc2c(Nc3cccc(Cl)c3
    )nc(N[CH]4CCCC[CH]4N)nc12; CCn1cnc2c1nc(
    nc2Nc3cccc(c3)Cl)N[C@@H]4CCCC[C@H]4N    		 N2-[(1R,2S)-2-AMINOCYCLOHEXYL]-N6-(3-CHLOROPHENYL)-9-ETHYL-9H-PURINE-2,6-DIAMINE
    2506
    23E
    CHEMBL1738707
    ZINC000059826499    		 32 C38 H38 N4 O5 InChI=1S/C38H38N4O5/c43-3
    2-23-42-31-22-26(15-18-29
    (31)34(25-8-2-1-3-9-25)35
    (42)28-10-4-5-11-30(28)40
    -32)36(46)41-38(20-6-7-21
    -38)37(47)39-27-16-12-24(
    13-17-27)14-19-33(44)45/h
    4-5,10-19,22,25H,1-3,6-9,
    20-21,23H2,(H,39,47)(H,40
    ,43)(H,41,46)(H,44,45)/b1
    9-14+;
    HDBNVTWMHMMKNY-XMHGGMMESA-N    		 c1ccc2c(c1)-c3c(c4ccc(cc4n3CC(=O)N2)C(=O
    )NC5(CCCC5)C(=O)Nc6ccc(cc6)/C=C/C(=O)O)C
    7CCCCC7; OC(=O)/C=C/c1ccc(NC(=O)C2(CCCC2
    )NC(=O)c3ccc4c(c3)n5CC(=O)Nc6ccccc6c5c4C
    7CCCCC7)cc1; O=C(O)\C=C\c1ccc(cc1)NC(=O)
    C7(NC(=O)c4ccc3c(c2c5c(NC(=O)Cn2c3c4)ccc
    c5)C6CCCCC6)CCCC7; c1ccc2c(c1)-c3c(c4ccc
    (cc4n3CC(=O)N2)C(=O)NC5(CCCC5)C(=O)Nc6cc
    c(cc6)C=CC(=O)O)C7CCCCC7; OC(=O)C=Cc1ccc
    (NC(=O)C2(CCCC2)NC(=O)c3ccc4c(c3)n5CC(=O
    )Nc6ccccc6c5c4C7CCCCC7)cc1    		 (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid
    2507
    23F
    DB04584
    ZINC000100034429    		 0 C9 H9 N O2 InChI=1S/C9H9NO2/c10-8(9(
    11)12)6-7-4-2-1-3-5-7/h1-
    6H,10H2,(H,11,12)/b8-6-;
    YWIQQKOKNPPGDO-VURMDHGXSA-N    		 c1ccc(cc1)\C=C(\C(=O)O)/N; N\C(=C/c1cccc
    c1)C(O)=O; NC(=Cc1ccccc1)C(O)=O; c1ccc(c
    c1)C=C(C(=O)O)N; O=C(O)C(/N)=C/c1ccccc1    		 (2Z)-2-AMINO-3-PHENYLACRYLIC ACID;
    DEHYDROPHENYLALANINE
    2508
    23G
    ZINC000058631975    		 4 C10 H13 N5 O10 P2 InChI=1S/C10H13N5O10P2/c1
    1-10-13-7-4(8(16)14-10)12
    -2-15(7)9-6-5(24-27(20,21
    )25-6)3(23-9)1-22-26(17,1
    8)19/h2-3,5-6,9H,1H2,(H,2
    0,21)(H2,17,18,19)(H3,11,
    13,14,16)/t3-,5-,6-,9-/m1
    /s1;
    ZBMMALUAVDLKSL-UUOKFMHZSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)
    (O)=O)[CH]4O[P](O)(=O)O[CH]34; O=C4NC(=N
    c1c4ncn1C2OC(C3OP(=O)(O)OC23)COP(=O)(O)O
    )N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](C
    O[P](O)(O)=O)[C@H]4O[P](O)(=O)O[C@@H]34;
    c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@H](O3)CO
    P(=O)(O)O)O[P@@](=O)(O4)O)N=C(NC2=O)N; c
    1nc2c(n1C3C4C(C(O3)COP(=O)(O)O)OP(=O)(O4
    )O)N=C(NC2=O)N    		 GUANOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE
    2509
    23H    		 1 C28 H33 N7 O3 InChI=1S/C28H33N7O3/c1-6-
    28(3,4)30-27(38)26(24-12-
    9-17-33(24)5)35(21-15-13-
    20(14-16-21)29-19(2)36)25
    (37)18-34-23-11-8-7-10-22
    (23)31-32-34/h7-17,26H,6,
    18H2,1-5H3,(H,29,36)(H,30
    ,38)/t26-/m1/s1;
    BCIIGGMNYNWRQK-AREMUKBSSA-N    		 O=C(Nc1ccc(cc1)N(C(=O)Cn3nnc2ccccc23)C(c
    4cccn4C)C(=O)NC(C)(C)CC)C; CCC(C)(C)NC(=
    O)[CH](N(C(=O)Cn1nnc2ccccc12)c3ccc(NC(C)
    =O)cc3)c4cccn4C; CCC(C)(C)NC(=O)[C@@H](c
    1cccn1C)N(c2ccc(cc2)NC(=O)C)C(=O)Cn3c4cc
    ccc4nn3; CCC(C)(C)NC(=O)C(c1cccn1C)N(c2c
    cc(cc2)NC(=O)C)C(=O)Cn3c4ccccc4nn3; CCC(
    C)(C)NC(=O)[C@H](N(C(=O)Cn1nnc2ccccc12)c
    3ccc(NC(C)=O)cc3)c4cccn4C    		 N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide
    2510
    23I
    CHEMBL387771
    ZINC000024819086    		 4 C36 H55 N5 O7 S InChI=1S/C36H55N5O7S/c1-2
    1(2)16-30(31(42)17-24(7)3
    3(43)40-32(22(3)4)36(46)3
    7-23(5)6)39-35(45)28-18-2
    7(19-29(20-28)41(9)49(10,
    47)48)34(44)38-25(8)26-14
    -12-11-13-15-26/h11-15,18
    -25,30-32,42H,16-17H2,1-1
    0H3,(H,37,46)(H,38,44)(H,
    39,45)(H,40,43)/t24-,25-,
    30+,31+,32+/m1/s1;
    BJOCXJJVELLFKM-LLWRDSBASA-N    		 CC(C)C[C@@H]([C@H](C[C@@H](C)C(=O)N[C@@H
    ](C(C)C)C(=O)NC(C)C)O)NC(=O)c1cc(cc(c1)[
    N@@](C)S(=O)(=O)C)C(=O)N[C@H](C)c2ccccc2
    ; CC(C)C[CH](NC(=O)c1cc(cc(c1)C(=O)N[CH]
    (C)c2ccccc2)N(C)[S](C)(=O)=O)[CH](O)C[CH
    ](C)C(=O)N[CH](C(C)C)C(=O)NC(C)C; CC(C)C
    C(C(CC(C)C(=O)NC(C(C)C)C(=O)NC(C)C)O)NC(
    =O)c1cc(cc(c1)N(C)S(=O)(=O)C)C(=O)NC(C)c
    2ccccc2; CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(
    =O)N[C@H](C)c2ccccc2)N(C)[S](C)(=O)=O)[C
    @@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O
    )NC(C)C; O=S(=O)(N(c1cc(cc(c1)C(=O)NC(c2
    ccccc2)C)C(=O)NC(CC(C)C)C(O)CC(C(=O)NC(C
    (=O)NC(C)C)C(C)C)C)C)C    		 N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROPYLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOPENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE
    2511
    23J    		 22 C8 H6 O3 S InChI=1S/C8H6O3S/c9-7(8(1
    0)11)5-3-1-2-4-6(5)12/h1-
    4,12H,(H,10,11);
    QAZZLGCIPWJVRJ-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)C(=O)O)S; OC(=O)C(=O)c1c
    cccc1S; O=C(c1ccccc1S)C(=O)O    		 oxo(2-sulfanylphenyl)acetic acid
    2512
    23K
    ZINC000098208087    		 2 C27 H38 F N3 O4 S InChI=1S/C27H38FN3O4S/c1-
    18(2)21-14-20-15-22(28)11
    -12-25(20)36(34,35)31(16-
    21)17-24(32)23(13-19-9-7-
    6-8-10-19)29-26(33)30-27(
    3,4)5/h6-12,15,18,21,23-2
    4,32H,13-14,16-17H2,1-5H3
    ,(H2,29,30,33)/t21-,23-,2
    4+/m0/s1;
    VQJKWPDMRXMXDB-OEMFJLHTSA-N    		 CC(C)[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2
    )NC(=O)NC(C)(C)C)[S](=O)(=O)c3ccc(F)cc3C
    1; CC(C)[CH]1CN(C[CH](O)[CH](Cc2ccccc2)N
    C(=O)NC(C)(C)C)[S](=O)(=O)c3ccc(F)cc3C1;
    CC(C)C1Cc2cc(ccc2S(=O)(=O)N(C1)CC(C(Cc3
    ccccc3)NC(=O)NC(C)(C)C)O)F; O=C(NC(C)(C)
    C)NC(Cc1ccccc1)C(O)CN3CC(Cc2c(ccc(F)c2)S
    3(=O)=O)C(C)C; CC(C)[C@H]1Cc2cc(ccc2S(=O
    )(=O)N(C1)C[C@H]([C@H](Cc3ccccc3)NC(=O)N
    C(C)(C)C)O)F    		 1-tert-butyl-3-{(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}urea
    2513
    23L
    CHEMBL5180158
    ZINC000098208088    		 4 C27 H35 F N2 O6 S InChI=1S/C27H35FN2O6S/c1-
    18(2)21-13-20-14-22(28)8-
    9-26(20)37(33,34)30(15-21
    )16-25(31)24(12-19-6-4-3-
    5-7-19)29-27(32)36-23-10-
    11-35-17-23/h3-9,14,18,21
    ,23-25,31H,10-13,15-17H2,
    1-2H3,(H,29,32)/t21-,23-,
    24-,25+/m0/s1;
    NTBLOIDJWKXDON-BELIEFIBSA-N    		 CC(C)[C@H]1Cc2cc(ccc2S(=O)(=O)N(C1)C[C@H
    ]([C@H](Cc3ccccc3)NC(=O)O[C@H]4CCOC4)O)F
    ; O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN4CC(Cc
    3c(ccc(F)c3)S4(=O)=O)C(C)C; CC(C)C1Cc2cc
    (ccc2S(=O)(=O)N(C1)CC(C(Cc3ccccc3)NC(=O)
    OC4CCOC4)O)F; CC(C)[C@@H]1CN(C[C@@H](O)[
    C@H](Cc2ccccc2)NC(=O)O[C@H]3CCOC3)[S](=O
    )(=O)c4ccc(F)cc4C1; CC(C)[CH]1CN(C[CH](O
    )[CH](Cc2ccccc2)NC(=O)O[CH]3CCOC3)[S](=O
    )(=O)c4ccc(F)cc4C1    		 (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
    2514
    23M
    DB06923
    ZINC000024802816    		 1 C16 H15 N3 InChI=1S/C16H15N3/c1-10-3
    -2-4-11(7-10)15-9-13-8-12
    (16(17)18)5-6-14(13)19-15
    /h2-9,19H,1H3,(H3,17,18);
    KJUSXMYSVXZFDJ-UHFFFAOYSA-N    		 [H]N=C(c1ccc2c(c1)cc([nH]2)c3cccc(c3)C)N
    ; [N@H]=C(c1cc2c(cc1)nc(c2)c3cccc(c3)C)N
    ; [H]/N=C(\c1ccc2c(c1)cc([nH]2)c3cccc(c3
    )C)/N; Cc1cccc(c1)c2[nH]c3ccc(cc3c2)C(N)
    =N    		 2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE
    2515
    23N
    CHEMBL407567
    DB06924
    ZINC000016052526    		 1 C10 H11 N O4 InChI=1S/C10H11NO4/c12-10
    (13)9(7-11(14)15)6-8-4-2-
    1-3-5-8/h1-5,9H,6-7H2,(H,
    12,13)/t9-/m1/s1;
    GCXOTBPCUQHSAO-SECBINFHSA-N    		 c1ccc(cc1)C[C@H](C[N+](=O)[O-])C(=O)O; [
    O-][N+](=O)CC(C(=O)O)Cc1ccccc1; OC(=O)[C
    H](Cc1ccccc1)C[N+]([O-])=O; OC(=O)[C@H](
    Cc1ccccc1)C[N+]([O-])=O; c1ccc(cc1)CC(C[
    N+](=O)[O-])C(=O)O    		 (2R)-2-benzyl-3-nitropropanoic acid
    2516
    23P    		 0 C6 H12 N2 O3 InChI=1S/C6H12N2O3/c1-2-5
    (9)8-3-4(7)6(10)11/h4H,2-
    3,7H2,1H3,(H,8,9)(H,10,11
    )/t4-/m0/s1;
    NTSNWEHPHPMOGR-BYPYZUCNSA-N    		 CCC(=O)NC[C@@H](C(=O)O)N; CCC(=O)NCC(C(=
    O)O)N; CCC(=O)NC[CH](N)C(O)=O; CCC(=O)NC
    [C@H](N)C(O)=O; O=C(NCC(N)C(=O)O)CC    		 3-(propanoylamino)-L-alanine
    2517
    23Q
    CHEMBL1229820
    ZINC000045337456    		 2 C22 H27 F N2 O2 InChI=1S/C22H27FN2O2/c1-2
    6-21-9-16-6-7-25-13-18(15
    -5-3-4-14(8-15)12-23)19(2
    4)11-20(25)17(16)10-22(21
    )27-2/h3-5,8-10,18-20H,6-
    7,11-13,24H2,1-2H3/t18-,1
    9+,20+/m1/s1;
    OQMKJZHTWPQABR-AABGKKOBSA-N    		 COc1cc2CCN3C[CH]([CH](N)C[CH]3c2cc1OC)c4
    cccc(CF)c4; COc1cc2c(cc1OC)C3CC(C(CN3CC2
    )c4cccc(c4)CF)N; COc1cc2c(cc1OC)[C@@H]3C
    [C@@H]([C@H](C[N@]3CC2)c4cccc(c4)CF)N; C
    Oc1cc2CCN3C[C@@H]([C@@H](N)C[C@H]3c2cc1O
    C)c4cccc(CF)c4    		 (2S,3S,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine
    2518
    23R
    ZINC000058632696    		 1 C29 H46 O4 InChI=1S/C29H46O4/c1-18-2
    2(14-24(30)19(2)26(18)31)
    10-9-21-8-7-13-28(5)23(21
    )11-12-25(28)29(6)16-20(1
    7-33-29)15-27(3,4)32/h9-1
    0,19-20,23-26,30-32H,1,7-
    8,11-17H2,2-6H3/b21-9+,22
    -10-/t19-,20+,23-,24+,25-
    ,26+,28-,29-/m0/s1;
    CDTXSCLKUNDXBZ-MWPSFRNWSA-N    		 C[C@H]1[C@@H](C/C(=C/C=C/2\CCC[C@]3([C@H
    ]2CC[C@@H]3[C@@]4(C[C@H](CO4)CC(C)(C)O)C
    )C)/C(=C)[C@H]1O)O; C[CH]1[CH](O)CC(=CC=
    C2CCC[C]3(C)[CH]2CC[CH]3[C]4(C)C[CH](CO4
    )CC(C)(C)O)C(=C)[CH]1O; CC1C(CC(=CC=C2CC
    CC3(C2CCC3C4(CC(CO4)CC(C)(C)O)C)C)C(=C)C
    1O)O; C[C@H]1[C@H](O)CC(=C/C=C2\CCC[C@@]
    3(C)[C@H]2CC[C@@H]3[C@]4(C)C[C@H](CO4)CC
    (C)(C)O)/C(=C)[C@H]1O; OC(CC1CC(OC1)(C)C
    4CCC3\C(=C\C=C2/C(=C)C(O)C(C)C(O)C2)CCCC
    34C)(C)C    		 (1S,2S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methylpropyl)-2-methyl-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol
    2519
    23S
    DB03043    		 0 C9 H10 N2 O2 Se InChI=1S/C9H10N2O2Se/c10-
    7(9(12)13)3-5-4-11-8-6(5)
    1-2-14-8/h1-2,4,7,11H,3,1
    0H2,(H,12,13)/t7-/m0/s1;
    MXAFHQSEFHIRDF-ZETCQYMHSA-N    		 N[CH](Cc1c[nH]c2[se]ccc12)C(O)=O; O=C(O)
    C(N)Cc2c1cc[se]c1nc2; N[C@@H](Cc1c[nH]c2
    [se]ccc12)C(O)=O; c1c[se]c2c1c(c[nH]2)C[
    C@@H](C(=O)O)N; c1c[se]c2c1c(c[nH]2)CC(C
    (=O)O)N    		 (S)-2-AMINO-3-(6H-SELENOLO[2,3-B]-PYRROL-4-YL)-PROPIONIC ACID
    2520
    23T    		 0 C10 H17 N2 O13 P3 InChI=1S/C10H17N2O13P3/c1
    -6-4-12(10(14)11-9(6)13)8
    -3-2-7(23-8)5-22-27(18,19
    )25-28(20,21)24-26(15,16)
    17/h4,7-8H,2-3,5H2,1H3,(H
    ,18,19)(H,20,21)(H,11,13,
    14)(H2,15,16,17)/t7-,8+/m
    0/s1;
    URGJWIFLBWJRMF-JGVFFNPUSA-N    		 CC1=CN([C@H]2CC[C@@H](CO[P@@](O)(=O)O[P@
    @](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O; CC1
    =CN(C(=O)NC1=O)C2CCC(O2)COP(=O)(O)OP(=O)
    (O)OP(=O)(O)O; CC1=CN(C(=O)NC1=O)[C@H]2C
    C[C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)OP(=O
    )(O)O; CC1=CN([CH]2CC[CH](CO[P](O)(=O)O[
    P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O    		 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE
    2521
    23U
    ZINC000013779051    		 2 C27 H28 Cl N3 O2 InChI=1S/C27H28ClN3O2/c28
    -22-14-7-9-19(17-22)18-30
    -26(32)23-15-8-16-31(23)2
    7(33)25(29)24(20-10-3-1-4
    -11-20)21-12-5-2-6-13-21/
    h1-7,9-14,17,23-25H,8,15-
    16,18,29H2,(H,30,32)/t23-
    ,25+/m0/s1;
    LJTKFVOSAVCILF-UKILVPOCSA-N    		 c1ccc(cc1)C(c2ccccc2)C(C(=O)N3CCCC3C(=O)
    NCc4cccc(c4)Cl)N; N[CH](C(c1ccccc1)c2ccc
    cc2)C(=O)N3CCC[CH]3C(=O)NCc4cccc(Cl)c4;
    O=C(NCc1cccc(Cl)c1)C4N(C(=O)C(N)C(c2cccc
    c2)c3ccccc3)CCC4; N[C@H](C(c1ccccc1)c2cc
    ccc2)C(=O)N3CCC[C@H]3C(=O)NCc4cccc(Cl)c4
    ; c1ccc(cc1)C(c2ccccc2)[C@H](C(=O)N3CCC[
    C@H]3C(=O)NCc4cccc(c4)Cl)N    		 beta-phenyl-D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide
    2522
    23V
    ZINC000058638571    		 2 C14 H18 Cl N3 O5 S InChI=1S/C14H18ClN3O5S/c1
    5-8-3-1-2-7(4-8)5-16-18-1
    4(24)17-13-12(22)11(21)10
    (20)9(6-19)23-13/h1-5,9-1
    3,19-22H,6H2,(H2,17,18,24
    )/b16-5+/t9-,10-,11+,12-,
    13-/m1/s1;
    ADXZJKYCOSNBPM-QCOQDYPWSA-N    		 OC[CH]1O[CH](NC(=S)NN=Cc2cccc(Cl)c2)[CH]
    (O)[CH](O)[CH]1O; c1cc(cc(c1)Cl)C=NNC(=S
    )NC2C(C(C(C(O2)CO)O)O)O; c1cc(cc(c1)Cl)/
    C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@
    H](O2)CO)O)O)O; OC[C@H]1O[C@@H](NC(=S)N/
    N=C/c2cccc(Cl)c2)[C@H](O)[C@@H](O)[C@@H]
    1O; S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc
    c(Cl)c2    		 N-({(2E)-2-[(3-chlorophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine;
    3-chlorobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone;
    N-({(2E)-2-[(3-chlorophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucosylamine;
    N-({(2E)-2-[(3-chlorophenyl)methylidene]hydrazino}carbonothioyl)-D-glucosylamine;
    N-({(2E)-2-[(3-chlorophenyl)methylidene]hydrazino}carbonothioyl)-glucosylamine
    2523
    23W
    CHEMBL1256639
    ZINC000036455542    		 1 C5 H8 O3 InChI=1S/C5H8O3/c1-4(3-6)
    5(7)8-2/h6H,1,3H2,2H3;
    RFUCOAQWQVDBEU-UHFFFAOYSA-N    		 O=C(OC)/C(=C)CO; COC(=O)C(=C)CO methyl 2-(hydroxymethyl)prop-2-enoate;
    methyl 2-(hydroxymethyl)acrylate
    2524
    23X
    ZINC000096174937    		 2 C30 H42 N4 O5 S2 InChI=1S/C30H42N4O5S2/c1-
    6-20(3)17-34(41(38,39)24-
    13-14-25-28(16-24)40-19-3
    1-25)18-27(36)26(15-23-11
    -9-8-10-12-23)33-30(37)29
    (21(4)7-2)32-22(5)35/h8-1
    4,16,19-21,26-27,29,36H,6
    -7,15,17-18H2,1-5H3,(H,32
    ,35)(H,33,37)/t20-,21-,26
    -,27+,29-/m0/s1;
    OVZSMGMZKQWSSF-IFFHWBOBSA-N    		 CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)
    NC(=O)[C@H]([C@@H](C)CC)NC(=O)C)O)S(=O)(
    =O)c2ccc3c(c2)scn3; CC[C@H](C)CN(C[C@@H]
    (O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)
    [C@@H](C)CC)[S](=O)(=O)c2ccc3ncsc3c2; O=
    C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)CC)S(
    =O)(=O)c2ccc3ncsc3c2)C(C)CC)C; CC[CH](C)
    CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(
    C)=O)[CH](C)CC)[S](=O)(=O)c2ccc3ncsc3c2;
    CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)C(C(C)CC)
    NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3    		 N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-isoleucinamide
    2525
    23Y
    CHEMBL1082598
    ZINC000049775729    		 2 C34 H32 O11 InChI=1S/C34H32O11/c35-16
    -27-30(40)31(41)32(42)34(
    45-27)43-25-13-19(4-1-17-
    2-7-21(36)8-3-17)28-26(15
    -25)44-33(18-5-9-22(37)10
    -6-18)29(28)20-11-23(38)1
    4-24(39)12-20/h1-15,27,29
    -42H,16H2/b4-1+/t27-,29+,
    30-,31+,32-,33-,34-/m1/s1;
    NHYFNLFVNSLRES-YNVKLIFMSA-N    		 O(c4cc5OC(c1ccc(O)cc1)C(c2cc(O)cc(O)c2)c
    5c(\C=C\c3ccc(O)cc3)c4)C6OC(C(O)C(O)C6O)
    CO; c1cc(ccc1C=Cc2cc(cc3c2C(C(O3)c4ccc(c
    c4)O)c5cc(cc(c5)O)O)OC6C(C(C(C(O6)CO)O)O
    )O)O; c1cc(ccc1/C=C/c2cc(cc3c2[C@@H]([C@
    H](O3)c4ccc(cc4)O)c5cc(cc(c5)O)O)O[C@H]6
    [C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O;
    OC[C@H]1O[C@@H](Oc2cc3O[C@@H]([C@@H](c4
    cc(O)cc(O)c4)c3c(/C=C/c5ccc(O)cc5)c2)c6c
    cc(O)cc6)[C@H](O)[C@@H](O)[C@@H]1O; OC[C
    H]1O[CH](Oc2cc3O[CH]([CH](c4cc(O)cc(O)c4
    )c3c(C=Cc5ccc(O)cc5)c2)c6ccc(O)cc6)[CH](
    O)[CH](O)[CH]1O    		 (2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl beta-D-glucopyranoside;
    POLYPHENOL EPSILON-VINIFERIN GLUCOSIDE
    2526
    23Z
    ZINC000044460358    		 0 C32 H40 F3 N5 O4 S InChI=1S/C32H40F3N5O4S/c1
    -21(41)39-15-10-27-25(19-
    39)30(36-40(27)18-24(42)1
    7-37-13-8-23(9-14-37)31(2
    ,3)44)22-6-7-26(32(33,34)
    35)28(16-22)45-20-29(43)3
    8-11-4-5-12-38/h4-7,11-12
    ,16,23-24,42,44H,8-10,13-
    15,17-20H2,1-3H3/t24-/m1/
    s1;
    YSYHOHUVRPHVAQ-XMMPIXPASA-N    		 CC(=O)N1CCc2n(C[CH](O)CN3CC[CH](CC3)C(C)
    (C)O)nc(c4ccc(c(SCC(=O)n5cccc5)c4)C(F)(F
    )F)c2C1; CC(=O)N1CCc2n(C[C@H](O)CN3CC[C@
    H](CC3)C(C)(C)O)nc(c4ccc(c(SCC(=O)n5cccc
    5)c4)C(F)(F)F)c2C1; CC(=O)N1CCc2c(c(nn2C
    C(CN3CCC(CC3)C(C)(C)O)O)c4ccc(c(c4)SCC(=
    O)n5cccc5)C(F)(F)F)C1; CC(=O)N1CCc2c(c(n
    n2C[C@@H](CN3CCC(CC3)C(C)(C)O)O)c4ccc(c(
    c4)SCC(=O)n5cccc5)C(F)(F)F)C1    		 (2R)-1-{5-acetyl-3-[3-{[2-oxo-2-(1H-pyrrol-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazo lo[4,3-c]pyridin-1-yl}-3-[4-(1-hydroxy-1-methylethyl)piperidin-1-yl]propan-2-ol;
    Thioether Acetamide P3 inhibitor
    2527
    240
    CHEMBL181937
    ZINC000001551625    		 2 C28 H24 F3 N O6 InChI=1S/C28H24F3NO6/c1-1
    6-22(14-19-6-4-5-7-25(19)
    37-17(2)27(34)35)23-15-21
    (38-28(29,30)31)12-13-24(
    23)32(16)26(33)18-8-10-20
    (36-3)11-9-18/h4-13,15,17
    H,14H2,1-3H3,(H,34,35)/t1
    7-/m0/s1;
    BWTOBMCYVACNJZ-KRWDZBQOSA-N    		 COc1ccc(cc1)C(=O)n2c(C)c(Cc3ccccc3O[CH](
    C)C(O)=O)c4cc(OC(F)(F)F)ccc24; COc1ccc(c
    c1)C(=O)n2c(C)c(Cc3ccccc3O[C@@H](C)C(O)=
    O)c4cc(OC(F)(F)F)ccc24; O=C(O)C(Oc1ccccc
    1Cc3c2cc(OC(F)(F)F)ccc2n(c3C)C(=O)c4ccc(
    OC)cc4)C; Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3
    )OC)OC(F)(F)F)Cc4ccccc4OC(C)C(=O)O; Cc1c
    (c2cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(F)F)
    Cc4ccccc4O[C@@H](C)C(=O)O    		 (2S)-2-(2-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID;
    MRL20
    2528
    241
    CHEMBL179330
    ZINC000001551623    		 6 C28 H24 F3 N O6 InChI=1S/C28H24F3NO6/c1-1
    6-23(14-18-5-4-6-21(13-18
    )37-17(2)27(34)35)24-15-2
    2(38-28(29,30)31)11-12-25
    (24)32(16)26(33)19-7-9-20
    (36-3)10-8-19/h4-13,15,17
    H,14H2,1-3H3,(H,34,35)/t1
    7-/m0/s1;
    OFCWBJAYEIROGZ-KRWDZBQOSA-N    		 Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(
    F)F)Cc4cccc(c4)O[C@@H](C)C(=O)O; Cc1c(c2
    cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(F)F)Cc4
    cccc(c4)OC(C)C(=O)O; COc1ccc(cc1)C(=O)n2
    c(C)c(Cc3cccc(O[CH](C)C(O)=O)c3)c4cc(OC(
    F)(F)F)ccc24; COc1ccc(cc1)C(=O)n2c(C)c(C
    c3cccc(O[C@@H](C)C(O)=O)c3)c4cc(OC(F)(F)
    F)ccc24; O=C(O)C(Oc1cccc(c1)Cc3c2cc(OC(F
    )(F)F)ccc2n(c3C)C(=O)c4ccc(OC)cc4)C    		 (2S)-2-(3-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID;
    MRL24
    2529
    242
    CHEMBL385937
    DB06925
    ZINC000014957108    		 2 C23 H17 F3 N4 O InChI=1S/C23H17F3N4O/c1-1
    3-5-6-15(21(31)29-18-4-2-
    3-17(11-18)23(24,25)26)10
    -19(13)14-7-8-20-16(9-14)
    12-28-22(27)30-20/h2-12H,
    1H3,(H,29,31)(H2,27,28,30
    );
    YEIASMOUYNOXGA-UHFFFAOYSA-N    		 FC(F)(F)c1cccc(c1)NC(=O)c4cc(c3cc2c(nc(n
    c2)N)cc3)c(cc4)C; Cc1ccc(cc1c2ccc3nc(N)n
    cc3c2)C(=O)Nc4cccc(c4)C(F)(F)F; Cc1ccc(c
    c1c2ccc3c(c2)cnc(n3)N)C(=O)Nc4cccc(c4)C(
    F)(F)F    		 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE;
    AMINOQUINAZOLINE 1
    2530
    243
    CHEMBL451721
    DB06926
    ZINC000004655397    		 4 C18 H32 O3 InChI=1S/C18H32O3/c1-2-3-
    11-14-17(19)15-12-9-7-5-4
    -6-8-10-13-16-18(20)21/h7
    ,9,12,15,17,19H,2-6,8,10-
    11,13-14,16H2,1H3,(H,20,2
    1)/b9-7-,15-12+/t17-/m0/s
    1;
    HNICUWMFWZBIFP-IRQZEAMPSA-N    		 CCCCC[CH](O)C=CC=CCCCCCCCC(O)=O; CCCCC[C
    @@H](\C=C\C=C/CCCCCCCC(=O)O)O; CCCCC[C@H
    ](O)\C=C\C=C/CCCCCCCC(O)=O; O=C(O)CCCCCC
    C/C=C\C=C\C(O)CCCCC; CCCCCC(C=CC=CCCCCCC
    CC(=O)O)O    		 (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
    2531
    244
    CHEMBL184151
    DB06927
    ZINC000016051648    		 4 C16 H11 N O3 InChI=1S/C16H11NO3/c17-6-
    5-11-7-14(19)8-12-9-15(20
    -16(11)12)10-1-3-13(18)4-
    2-10/h1-4,7-9,18-19H,5H2;
    ZKJVCUXZMYKTLT-UHFFFAOYSA-N    		 Oc1ccc(cc1)c2oc3c(CC#N)cc(O)cc3c2; c1cc(
    ccc1c2cc3cc(cc(c3o2)CC#N)O)O; N#CCc3cc(O
    )cc1c3oc(c1)c2ccc(O)cc2    		 [5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE
    2532
    245
    CHEMBL1229826
    ZINC000000402792    		 6 C12 H10 Cl N3 O InChI=1S/C12H10ClN3O/c13-
    11-8-10(6-7-14-11)16-12(1
    7)15-9-4-2-1-3-5-9/h1-8H,
    (H2,14,15,16,17);
    GPXLRLUVLMHHIK-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)Nc2ccnc(c2)Cl; Clc1cc(NC
    (=O)Nc2ccccc2)ccn1; Clc2nccc(NC(=O)Nc1cc
    ccc1)c2    		 1-(2-chloropyridin-4-yl)-3-phenylurea
    2533
    246
    ZINC000016052472    		 1 C13 H12 Cl N3 O InChI=1S/C13H12ClN3O/c14-
    12-8-11(6-7-15-12)17-13(1
    8)16-9-10-4-2-1-3-5-10/h1
    -8H,9H2,(H2,15,16,17,18);
    XDVQQOIDSVMNNN-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)Nc2ccnc(c2)Cl; Clc1cc(N
    C(=O)NCc2ccccc2)ccn1; Clc2nccc(NC(=O)NCc
    1ccccc1)c2    		 1-benzyl-3-(2-chloropyridin-4-yl)urea
    2534
    247
    CHEMBL255507
    ZINC000029044115    		 4 C9 H9 F2 N O3 InChI=1S/C9H9F2NO3/c10-9(
    11,8(14)15)7(12)5-1-3-6(1
    3)4-2-5/h1-4,7,13H,12H2,(
    H,14,15)/t7-/m1/s1;
    GYPNQHABJBHUCN-SSDOTTSWSA-N    		 c1cc(ccc1C(C(C(=O)O)(F)F)N)O; N[CH](c1cc
    c(O)cc1)C(F)(F)C(O)=O; N[C@H](c1ccc(O)cc
    1)C(F)(F)C(O)=O; O=C(O)C(F)(F)C(N)c1ccc(
    O)cc1; c1cc(ccc1[C@H](C(C(=O)O)(F)F)N)O    		 (3R)-3-amino-2,2-difluoro-3-(4-hydroxyphenyl)propanoic acid
    2535
    24A
    CHEMBL1084268    		 2 C20 H28 N6 O5 P2 InChI=1S/C20H28N6O5P2/c1-
    2-26-11-22-17-19(24-18(25
    -20(17)26)13-3-5-14(21)6-
    4-13)23-15-7-9-16(10-8-15
    )32(27,28)12-33(29,30)31/
    h7-11,13-14H,2-6,12,21H2,
    1H3,(H,27,28)(H,23,24,25)
    (H2,29,30,31)/t13-,14-;
    FGMSUCIOAMNCKF-HDJSIYSDSA-N    		 CCn1cnc2c(Nc3ccc(cc3)[P@](O)(=O)C[P](O)(
    O)=O)nc(nc12)[C@H]4CC[C@H](N)CC4; O=P(O)
    (O)CP(=O)(O)c1ccc(cc1)Nc3nc(nc2c3ncn2CC)
    C4CCC(N)CC4; CCn1cnc2c1nc(nc2Nc3ccc(cc3)
    P(=O)(CP(=O)(O)O)O)C4CCC(CC4)N; CCn1cnc2
    c1nc(nc2Nc3ccc(cc3)[P@](=O)(CP(=O)(O)O)O
    )C4CCC(CC4)N; CCn1cnc2c(Nc3ccc(cc3)[P](O
    )(=O)C[P](O)(O)=O)nc(nc12)[CH]4CC[CH](N)
    CC4    		 {[(4-{[2-(4-AMINOCYCLOHEXYL)-9-ETHYL-9H-PURIN-6-YL]AMINO}PHENYL)(HYDROXY)PHOSPHORYL]METHYL}PHOSPHONIC ACID
    2536
    24B
    DB04448
    ZINC000000409278    		 2 C7 H6 F2 O InChI=1S/C7H6F2O/c8-6-2-1
    -5(4-10)7(9)3-6/h1-3,10H,
    4H2;
    NIJZBWHOHNWJBX-UHFFFAOYSA-N    		 OCc1ccc(F)cc1F; c1cc(c(cc1F)F)CO; Fc1cc(
    F)ccc1CO    		 (2,4-DIFLUOROPHENYL)METHANOL;
    2,4-DIFLUOROBENZYL ALCOHOL 2,4-DIFLUORO-1-(HYDROXYMETHYL)BENZENE
    2537
    24D
    CHEMBL589136
    ZINC000044460348    		 1 C17 H18 Cl2 N4 O2 InChI=1S/C17H18Cl2N4O2/c1
    8-13-3-2-12(15(19)10-13)1
    1-22-17(24)23-8-4-14(5-9-
    23)25-16-20-6-1-7-21-16/h
    1-3,6-7,10,14H,4-5,8-9,11
    H2,(H,22,24);
    UZEPPAOAIDTLTK-UHFFFAOYSA-N    		 Clc1ccc(CNC(=O)N2CCC(CC2)Oc3ncccn3)c(Cl)
    c1; c1cnc(nc1)OC2CCN(CC2)C(=O)NCc3ccc(cc
    3Cl)Cl    		 N-(2,4-dichlorobenzyl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide;
    4-(Pyrimidin-2-yloxy)-piperidine-1-carboxylic acid 2,4-dichloro-benzylamide
    2538
    24E
    CHEMBL4210889
    ZINC000098208089    		 1 C22 H15 N O3 S InChI=1S/C22H15NO3S/c24-1
    4-9-7-13(8-10-14)12-16-22
    -19(20(23-16)18-6-3-11-27
    -18)21(25)15-4-1-2-5-17(1
    5)26-22/h1-11,23-24H,12H2;
    GPIHPADNHDARBD-UHFFFAOYSA-N    		 O=C1c4c(Oc2ccccc12)c(nc4c3sccc3)Cc5ccc(O
    )cc5; Oc1ccc(Cc2[nH]c(c3sccc3)c4C(=O)c5c
    cccc5Oc24)cc1; c1ccc2c(c1)C(=O)c3c(c([nH
    ]c3c4cccs4)Cc5ccc(cc5)O)O2    		 3-(4-hydroxybenzyl)-1-(thiophen-2-yl)chromeno[2,3-c]pyrrol-9(2H)-one
    2539
    24F
    CHEMBL466059
    ZINC000039193938    		 2 C23 H30 N2 O7 S2 InChI=1S/C23H30N2O7S2/c1-
    4-31-18-7-5-16(6-8-18)19-
    9-10-20(33-19)34(29,30)24
    -21(22(26)27)17-11-13-25(
    14-12-17)23(28)32-15(2)3/
    h5-10,15,17,21,24H,4,11-1
    4H2,1-3H3,(H,26,27)/t21-/
    m1/s1;
    GYETWAWIKBOMPE-OAQYLSRUSA-N    		 CCOc1ccc(cc1)c2sc(cc2)[S](=O)(=O)N[C@H](
    C3CCN(CC3)C(=O)OC(C)C)C(O)=O; CCOc1ccc(c
    c1)c2ccc(s2)S(=O)(=O)N[C@H](C3CCN(CC3)C(
    =O)OC(C)C)C(=O)O; CCOc1ccc(cc1)c2sc(cc2)
    [S](=O)(=O)N[CH](C3CCN(CC3)C(=O)OC(C)C)C
    (O)=O; O=S(=O)(c2sc(c1ccc(OCC)cc1)cc2)NC
    (C(=O)O)C3CCN(C(=O)OC(C)C)CC3; CCOc1ccc(
    cc1)c2ccc(s2)S(=O)(=O)NC(C3CCN(CC3)C(=O)
    OC(C)C)C(=O)O    		 (2R)-({[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl}amino){1-[(1-methylethoxy)carbonyl]piperidin-4-yl}ethanoic acid
    2540
    24G
    ZINC000096086573    		 8 C29 H51 N3 O18 P2 InChI=1S/C29H51N3O18P2/c1
    -2-3-4-5-6-7-8-9-10-11-17
    (34)14-21(36)48-26-22(30)
    28(47-18(15-33)24(26)38)4
    9-52(43,44)50-51(41,42)45
    -16-19-23(37)25(39)27(46-
    19)32-13-12-20(35)31-29(3
    2)40/h12-13,17-19,22-28,3
    3-34,37-39H,2-11,14-16,30
    H2,1H3,(H,41,42)(H,43,44)
    (H,31,35,40)/t17-,18-,19-
    ,22-,23-,24-,25-,26-,27-,
    28-/m1/s1;
    ZFPNNOXCEDQJQS-SSVOXRMNSA-N    		 O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP
    (=O)(OC3OC(C(O)C(OC(=O)CC(O)CCCCCCCCCCC)
    C3N)CO)O)O; CCCCCCCCCCC[C@H](CC(=O)O[C@@
    H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)
    (O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](
    O2)N3C=CC(=O)NC3=O)O)O)N)O; CCCCCCCCCCC[
    CH](O)CC(=O)O[CH]1[CH](N)[CH](O[CH](CO)[
    CH]1O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]
    ([CH](O)[CH]2O)N3C=CC(=O)NC3=O; CCCCCCCC
    CCCC(CC(=O)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(
    =O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)N
    )O; CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C
    @@H](N)[C@H](O[C@H](CO)[C@H]1O)O[P](O)(=
    O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@
    H]2O)N3C=CC(=O)NC3=O    		 uridine-5'-diphosphate-3-O-(R-3-hydroxymyristoyl)-glucosamine;
    (2R,3R,4R,5S,6R)-3-amino-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl (3R)-3-hydroxytetradecanoate
    2541
    24H
    CHEMBL419692    		 2 C9 H14 N5 O6 P InChI=1S/C9H14N5O6P/c10-9
    -12-7-6(8(16)13-9)11-3-14
    (7)1-5(2-15)20-4-21(17,18
    )19/h3,5,15H,1-2,4H2,(H2,
    17,18,19)(H3,10,12,13,16)
    /t5-/m0/s1;
    VXDNQJCXIVLMQW-YFKPBYRVSA-N    		 NC1=Nc2n(C[C@@H](CO)OC[P](O)(O)=O)cnc2C(
    =O)N1; c1nc2c(n1CC(CO)OCP(=O)(O)O)N=C(NC
    2=O)N; c1nc2c(n1C[C@@H](CO)OCP(=O)(O)O)N
    =C(NC2=O)N; NC1=Nc2n(C[CH](CO)OC[P](O)(O
    )=O)cnc2C(=O)N1; O=P(O)(O)COC(CO)Cn1c2N=
    C(NC(=O)c2nc1)N    		 {[(1S)-2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1-(hydroxymethyl)ethoxy]methyl}phosphonic acid
    2542
    24I
    DB06928
    ZINC000016051858    		 1 C13 H16 I O6 P InChI=1S/C13H16IO6P/c14-1
    1-4-1-9(2-5-11)7-21(19,20
    )8-10(13(17)18)3-6-12(15)
    16/h1-2,4-5,10H,3,6-8H2,(
    H,15,16)(H,17,18)(H,19,20
    )/t10-/m1/s1;
    PPTCQJLGUKWAEP-SNVBAGLBSA-N    		 c1cc(ccc1CP(=O)(CC(CCC(=O)O)C(=O)O)O)I;
    OC(=O)CC[C@H](C[P@](O)(=O)Cc1ccc(I)cc1)C
    (O)=O; Ic1ccc(cc1)CP(=O)(O)CC(C(=O)O)CCC
    (=O)O; OC(=O)CC[CH](C[P](O)(=O)Cc1ccc(I)
    cc1)C(O)=O; c1cc(ccc1C[P@@](=O)(C[C@@H](
    CCC(=O)O)C(=O)O)O)I    		 (2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANEDIOIC ACID
    2543
    24K
    CHEMBL3092785    		 2 C19 H27 N5 O InChI=1S/C19H27N5O/c1-2-3
    -11-21-19-22-13-16(17-6-4
    -5-12-20-17)18(24-19)23-1
    4-7-9-15(25)10-8-14/h4-6,
    12-15,25H,2-3,7-11H2,1H3,
    (H2,21,22,23,24)/t14-,15-;
    DMDQOCLVSGUEJT-SHTZXODSSA-N    		 n1c(c(cnc1NCCCC)c2ncccc2)NC3CCC(O)CC3; C
    CCCNc1ncc(c(n1)NC2CCC(CC2)O)c3ccccn3; CC
    CCNc1ncc(c(N[CH]2CC[CH](O)CC2)n1)c3ccccn
    3; CCCCNc1ncc(c(N[C@@H]2CC[C@@H](O)CC2)n
    1)c3ccccn3    		 trans-4-{[2-(butylamino)-5-(pyridin-2-yl)pyrimidin-4-yl]amino}cyclohexanol
    2544
    24L
    CHEMBL1945221
    ZINC000082154050    		 1 C32 H29 N O9 InChI=1S/C32H29NO9/c1-16(
    34)26-21(35)14-24-32(2,30
    (26)39)28-22(36)13-23(41-
    3)27(29(28)42-24)31(40)33
    -15-19-12-17(7-6-10-25(37
    )38)11-18-8-4-5-9-20(18)1
    9/h4-5,8-9,11-14,35-36H,6
    -7,10,15H2,1-3H3,(H,33,40
    )(H,37,38)/t32-/m1/s1;
    AIBZQPUCRUZLOJ-JGCGQSQUSA-N    		 COc1cc(O)c2c(OC3=CC(=C(C(C)=O)C(=O)[C@@]
    23C)O)c1C(=O)NCc4cc(CCCC(O)=O)cc5ccccc45
    ; COc1cc(O)c2c(OC3=CC(=C(C(C)=O)C(=O)[C]
    23C)O)c1C(=O)NCc4cc(CCCC(O)=O)cc5ccccc45
    ; O=C(O)CCCc2cc1c(cccc1)c(c2)CNC(=O)c4c3
    OC5=CC(O)=C(C(=O)C5(c3c(O)cc4OC)C)C(=O)C
    ; CC(=O)C1=C(C=C2C(C1=O)(c3c(cc(c(c3O2)C
    (=O)NCc4cc(cc5c4cccc5)CCCC(=O)O)OC)O)C)O
    ; CC(=O)C1=C(C=C2[C@@](C1=O)(c3c(cc(c(c3
    O2)C(=O)NCc4cc(cc5c4cccc5)CCCC(=O)O)OC)O
    )C)O    		 4-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}butanoic acid
    2545
    24M
    ZINC000098208090    		 0 C12 H23 N O3 InChI=1S/C12H23NO3/c1-7(2
    )6-10(13)11(14)8-4-3-5-9(
    8)12(15)16/h7-11,14H,3-6,
    13H2,1-2H3,(H,15,16)/t8-,
    9-,10+,11+/m1/s1;
    YPQLLEPHYDICGQ-ZNSHCXBVSA-N    		 CC(C)C[CH](N)[CH](O)[CH]1CCC[CH]1C(O)=O;
    CC(C)CC(C(C1CCCC1C(=O)O)O)N; CC(C)C[C@@
    H]([C@H]([C@@H]1CCC[C@H]1C(=O)O)O)N; CC(
    C)C[C@H](N)[C@@H](O)[C@@H]1CCC[C@H]1C(O)
    =O; O=C(O)C1CCCC1C(O)C(N)CC(C)C    		 (1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]cyclopentanecarboxylic acid
    2546
    24N    		 1 C23 H25 F2 N9 O InChI=1S/C23H25F2N9O/c1-2
    -18(35)32-10-6-9-16(11-32
    )34-22-19(21(26)27-14-28-
    22)20(30-34)17-12-33(31-2
    9-17)13-23(24,25)15-7-4-3
    -5-8-15/h3-5,7-8,12,14,16
    H,2,6,9-11,13H2,1H3,(H2,2
    6,27,28)/t16-/m1/s1;
    RKZKJXWXRLEVRP-MRXNPFEDSA-N    		 CCC(=O)N1CCC[CH](C1)n2nc(c3cn(CC(F)(F)c4
    ccccc4)nn3)c5c(N)ncnc25; CCC(=O)N1CCC[C@
    H](C1)n2nc(c3cn(CC(F)(F)c4ccccc4)nn3)c5c
    (N)ncnc25; CCC(=O)N1CCC[C@H](C1)n2c3c(c(
    n2)c4cn(nn4)CC(c5ccccc5)(F)F)c(ncn3)N; C
    CC(=O)N1CCCC(C1)n2c3c(c(n2)c4cn(nn4)CC(c
    5ccccc5)(F)F)c(ncn3)N    		 1-[(3~{R})-3-[4-azanyl-3-[1-[2,2-bis(fluoranyl)-2-phenyl-ethyl]-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
    2547
    24O
    ZINC000098208091    		 0 C12 H21 N O4 InChI=1S/C12H21NO4/c1-6(2
    )3-10(13)11(15)8-4-7(14)5
    -9(8)12(16)17/h6,8-11,15H
    ,3-5,13H2,1-2H3,(H,16,17)
    /t8-,9-,10+,11+/m1/s1;
    BYQBKCJRZDGCMJ-ZNSHCXBVSA-N    		 CC(C)C[C@H](N)[C@@H](O)[C@@H]1CC(=O)C[C@
    H]1C(O)=O; CC(C)CC(C(C1CC(=O)CC1C(=O)O)O
    )N; CC(C)C[CH](N)[CH](O)[CH]1CC(=O)C[CH]
    1C(O)=O; O=C(O)C1CC(=O)CC1C(O)C(N)CC(C)C
    ; CC(C)C[C@@H]([C@H]([C@@H]1CC(=O)C[C@H]
    1C(=O)O)O)N    		 (1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4-oxocyclopentanecarboxylic acid
    2548
    24P
    CHEMBL571091    		 1 C18 H21 N O InChI=1S/C18H21NO/c1-2-5-
    15(6-3-1)13-16-8-10-18(11
    -9-16)20-14-17-7-4-12-19-
    17/h1-3,5-6,8-11,17,19H,4
    ,7,12-14H2/t17-/m1/s1;
    NXNMORHGFGYRDN-QGZVFWFLSA-N    		 C1CN[CH](C1)COc2ccc(Cc3ccccc3)cc2; c1ccc
    (cc1)Cc2ccc(cc2)OC[C@H]3CCCN3; c1ccc(cc1
    )Cc2ccc(cc2)OCC3CCCN3; O(c1ccc(cc1)Cc2cc
    ccc2)CC3NCCC3; C1CN[C@H](C1)COc2ccc(Cc3c
    cccc3)cc2    		 (2R)-2-[(4-benzylphenoxy)methyl]pyrrolidine
    2549
    24Q
    ZINC000098208092    		 3 C28 H31 N3 O4 S InChI=1S/C28H31N3O4S/c1-3
    6(34,35)31-27(32)22-15-16
    -25(23(19-22)17-20-9-4-2-
    5-10-20)30-28(33)26-14-8-
    13-24(29-26)18-21-11-6-3-
    7-12-21/h2,4-5,8-10,13-16
    ,19,21H,3,6-7,11-12,17-18
    H2,1H3,(H,30,33)(H,31,32);
    ZNGZJFRXFZQBMG-UHFFFAOYSA-N    		 CS(=O)(=O)NC(=O)c1ccc(c(c1)Cc2ccccc2)NC(
    =O)c3cccc(n3)CC4CCCCC4; C[S](=O)(=O)NC(=
    O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc4c
    cccc4)c1; O=S(=O)(NC(=O)c1ccc(c(c1)Cc2cc
    ccc2)NC(=O)c3nc(ccc3)CC4CCCCC4)C    		 6-(cyclohexylmethyl)-N-[4-(methylsulfonylcarbamoyl)-2-(phenylmethyl)phenyl]pyridine-2-carboxamide
    2550
    24R
    ZINC000144594645    		 2 C21 H23 N7 O S InChI=1S/C21H23N7OS/c1-27
    -10-15(8-24-27)14-7-23-20
    -16(9-25-28(20)11-14)13-6
    -19(30-12-13)21(29)26-18-
    5-3-2-4-17(18)22/h6-12,17
    -18H,2-5,22H2,1H3,(H,26,2
    9)/t17-,18+/m1/s1;
    LYADGAGFYYXXIO-MSOLQXFVSA-N    		 Cn1cc(cn1)c2cnc3c(cnn3c2)c4cc(sc4)C(=O)N
    [C@H]5CCCC[C@H]5N; O=C(c4scc(c3cnn2cc(c1
    cn(nc1)C)cnc23)c4)NC5CCCCC5N; Cn1cc(cn1)
    c2cnc3c(cnn3c2)c4cc(sc4)C(=O)NC5CCCCC5N;
    Cn1cc(cn1)c2cnc3n(c2)ncc3c4csc(c4)C(=O)
    N[CH]5CCCC[CH]5N; Cn1cc(cn1)c2cnc3n(c2)n
    cc3c4csc(c4)C(=O)N[C@H]5CCCC[C@H]5N    		 N-[(1S,2R)-2-aminocyclohexyl]-4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
    2551
    24S
    ZINC000064426515    		 2 C14 H18 N4 O7 S InChI=1S/C14H18N4O7S/c19-
    6-9-10(20)11(21)12(22)13(
    25-9)16-14(26)17-15-5-7-3
    -1-2-4-8(7)18(23)24/h1-5,
    9-13,19-22H,6H2,(H2,16,17
    ,26)/b15-5-/t9-,10-,11+,1
    2-,13-/m1/s1;
    HIBBBAGNJNCOKR-ARDSGTFASA-N    		 OC[C@H]1O[C@@H](NC(=S)N\N=C/c2ccccc2[N+]
    ([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O; c1cc
    c(c(c1)/C=N\NC(=S)N[C@H]2[C@@H]([C@H]([C
    @@H]([C@H](O2)CO)O)O)O)[N+](=O)[O-]; S=C
    (NC1OC(C(O)C(O)C1O)CO)N/N=C\c2ccccc2[N+]
    ([O-])=O; c1ccc(c(c1)C=NNC(=S)NC2C(C(C(C
    (O2)CO)O)O)O)[N+](=O)[O-]; OC[CH]1O[CH](
    NC(=S)NN=Cc2ccccc2[N+]([O-])=O)[CH](O)[C
    H](O)[CH]1O    		 N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine;
    2-nitrobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone;
    N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucosylamine;
    N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydrazino}carbonothioyl)-D-glucosylamine;
    N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydrazino}carbonothioyl)-glucosylamine
    2552
    24T
    CHEMBL505019
    ZINC000005438431    		 1 C4 H6 N2 S InChI=1S/C4H6N2S/c1-3-2-7
    -4(5)6-3/h2H,1H3,(H2,5,6);
    OUQMXTJYCAJLGO-UHFFFAOYSA-N    		 Cc1csc(N)n1; n1c(csc1N)C; Cc1csc(n1)N 2-AMINO-4-METHYLTHIAZOLE
    2553
    24U
    CHEMBL1198191
    DB06929
    ZINC000039029982    		 1 C17 H24 N4 O2 InChI=1S/C17H24N4O2/c1-2-
    4-15(22)21-10-3-5-14(21)1
    7(23)20-11-12-6-8-13(9-7-
    12)16(18)19/h6-9,14H,2-5,
    10-11H2,1H3,(H3,18,19)(H,
    20,23)/t14-/m0/s1;
    RYAZZWWVNUWKNB-AWEZNQCLSA-N    		 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(
    =O)CCC)\N; O=C(NCc1ccc(C(=[N@H])N)cc1)C2
    N(C(=O)CCC)CCC2; CCCC(=O)N1CCCC1C(=O)NCc
    2ccc(cc2)C(=N)N; CCCC(=O)N1CCC[C@H]1C(=O
    )NCc2ccc(cc2)C(N)=N; CCCC(=O)N1CCC[CH]1C
    (=O)NCc2ccc(cc2)C(N)=N    		 1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
    2554
    24V
    CHEMBL3237442
    ZINC000087493449    		 1 C23 H26 N8 InChI=1S/C23H26N8/c1-2-4-
    16(3-1)31-20-15-25-8-7-18
    (20)19-14-27-23(29-22(19)
    31)28-21-6-5-17(13-26-21)
    30-11-9-24-10-12-30/h5-8,
    13-16,24H,1-4,9-12H2,(H,2
    6,27,28,29);
    MCPPMOSBWNMSOA-UHFFFAOYSA-N    		 C1CCC(C1)n2c3cnccc3c4cnc(Nc5ccc(cn5)N6CC
    NCC6)nc24; n1cc(ccc1Nc4nc3n(c2c(ccnc2)c3
    cn4)C5CCCC5)N6CCNCC6; c1cc(ncc1N2CCNCC2)
    Nc3ncc4c5ccncc5n(c4n3)C6CCCC6    		 9-cyclopentyl-N-(5-piperazin-1-ylpyridin-2-yl)pyrido[4,5]pyrrolo[1,2-d]pyrimidin-2-amine
    2555
    24W
    CHEMBL3237624
    ZINC000012958084    		 1 C9 H12 N2 InChI=1S/C9H12N2/c10-9-3-
    1-2-7-6-11-5-4-8(7)9/h1-3
    ,11H,4-6,10H2;
    ZSHCQIHYOFRGNI-UHFFFAOYSA-N    		 c1cc2c(c(c1)N)CCNC2; Nc1cccc2CNCCc12; c1
    2cccc(c1CCNC2)N    		 1,2,3,4-tetrahydroisoquinolin-5-amine
    2556
    24X
    ZINC000043062866    		 1 C27 H29 N5 O3 InChI=1S/C27H29N5O3/c1-4-
    17-5-8-21(20(11-17)15-31-
    24-10-7-19(14-30-24)25(28
    )29)22-9-6-18(12-23(22)27
    (34)35)26(33)32-13-16(2)3
    /h4-12,14,16H,1,13,15H2,2
    -3H3,(H3,28,29)(H,30,31)(
    H,32,33)(H,34,35);
    HHFWQMFTPDFWLM-UHFFFAOYSA-N    		 [H]N=C(c1ccc(nc1)NCc2cc(ccc2c3ccc(cc3C(=
    O)O)C(=O)NCC(C)C)C=C)N; O=C(NCC(C)C)c1cc
    c(c(C(=O)O)c1)c2c(cc(\C=C)cc2)CNc3ncc(cc
    3)C(=[N@H])N; [H]/N=C(/c1ccc(nc1)NCc2cc(
    ccc2c3ccc(cc3C(=O)O)C(=O)NCC(C)C)C=C)\N;
    CC(C)CNC(=O)c1ccc(c2ccc(C=C)cc2CNc3ccc(
    cn3)C(N)=N)c(c1)C(O)=O    		 2'-((5-CARBAMIMIDOYLPYRIDIN-2-YLAMINO)METHYL)-4-(ISOBUTYLCARBAMOYL)-4'-VINYLBIPHENYL-2-CARBOXYLIC ACID
    2557
    24Y
    CHEMBL2436013
    ZINC000067643751    		 1 C19 H14 Cl N5 O InChI=1S/C19H14ClN5O/c1-1
    2-6-5-9-21-17(12)25-18(14
    -10-15(20)19(26)22-11-14)
    23-16(24-25)13-7-3-2-4-8-
    13/h2-11H,1H3,(H,22,26);
    NVMAHFDIMUFGEC-UHFFFAOYSA-N    		 Cc1cccnc1n2nc(nc2C3=CNC(=O)C(=C3)Cl)c4cc
    ccc4; Cc1cccnc1n2c(nc(n2)c3ccccc3)C4=CNC
    (=O)C(=C4)Cl; ClC4=CC(c2nc(nn2c1ncccc1C)
    c3ccccc3)=CNC4=O    		 3-chloro-5-[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one
    2558
    24Z
    ZINC000095920783    		 1 C17 H19 N5 O5 InChI=1S/C17H19N5O5/c18-1
    7(25)12-7-15(22(26)27)14(
    20-6-2-4-16(23)24)8-13(12
    )21-10-11-3-1-5-19-9-11/h
    1,3,5,7-9,20-21H,2,4,6,10
    H2,(H2,18,25)(H,23,24);
    UOLGTPNXRYIVCE-UHFFFAOYSA-N    		 NC(=O)c1cc(c(NCCCC(O)=O)cc1NCc2cccnc2)[N
    +]([O-])=O; O=C(O)CCCNc2cc(NCc1cccnc1)c(
    C(=O)N)cc2[N+]([O-])=O; c1cc(cnc1)CNc2cc
    (c(cc2C(=O)N)[N+](=O)[O-])NCCCC(=O)O    		 4-({4-carbamoyl-2-nitro-5-[(pyridin-3-ylmethyl)amino]phenyl}amino)butanoic acid
    2559
    250
    ZINC000095953051    		 7 C9 H20 N2 O5 S InChI=1S/C9H20N2O5S/c12-6
    -5-10-1-3-11(4-2-10)7-9(1
    3)8-17(14,15)16/h9,12-13H
    ,1-8H2,(H,14,15,16)/t9-/m
    1/s1;
    GIZQLVPDAOBAFN-SECBINFHSA-N    		 O=S(=O)(O)CC(O)CN1CCN(CCO)CC1; C1CN(CCN1
    CCO)CC(CS(=O)(=O)O)O; C1CN(CCN1CCO)C[C@H
    ](CS(=O)(=O)O)O; OCCN1CCN(CC1)C[CH](O)C[
    S](O)(=O)=O; OCCN1CCN(CC1)C[C@@H](O)C[S]
    (O)(=O)=O    		 (2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid
    2560
    251
    CHEMBL217068
    DB06930
    ZINC000014962105    		 1 C19 H18 N4 O InChI=1S/C19H18N4O/c20-19
    (21)22-18(24)13-23-16(14-
    7-3-1-4-8-14)11-12-17(23)
    15-9-5-2-6-10-15/h1-12H,1
    3H2,(H4,20,21,22,24);
    WVLDNAVUCUAGDP-UHFFFAOYSA-N    		 [H]/N=C(\N)/NC(=O)Cn1c(ccc1c2ccccc2)c3cc
    ccc3; NC(=N)NC(=O)Cn1c(ccc1c2ccccc2)c3cc
    ccc3; [H]N=C(N)NC(=O)Cn1c(ccc1c2ccccc2)c
    3ccccc3; O=C(NC(=[N@H])N)Cn2c(ccc2c1cccc
    c1)c3ccccc3    		 N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide
    2561
    252
    CHEMBL110971
    DB06931
    ZINC000024951633    		 5 C9 H22 O7 P2 InChI=1S/C9H22O7P2/c1-2-3
    -4-5-6-7-8-9(10,17(11,12)
    13)18(14,15)16/h10H,2-8H2
    ,1H3,(H2,11,12,13)(H2,14,
    15,16);
    COHUUYPEYRMWTH-UHFFFAOYSA-N    		 O=P(O)(O)C(O)(CCCCCCCC)P(=O)(O)O; CCCCCC
    CCC(O)([P](O)(O)=O)[P](O)(O)=O; CCCCCCCC
    C(O)(P(=O)(O)O)P(=O)(O)O    		 (1-HYDROXYNONANE-1,1-DIYL)BIS(PHOSPHONIC ACID)
    2562
    253
    CHEMBL235157
    DB06932    		 1 C19 H18 N4 O2 InChI=1S/C19H18N4O2/c1-9-
    13(20)5-4-10-17-11-6-15(2
    4-2)16(25-3)7-14(11)22-8-
    12(17)19(21)23-18(9)10/h4
    -8H,20H2,1-3H3,(H2,21,23);
    NVINUNQBDNEMSY-UHFFFAOYSA-N    		 COc1cc2ncc3c(N)nc4c(C)c(N)ccc4c3c2cc1OC;
    Cc1c(ccc2c1nc(c3c2c4cc(c(cc4nc3)OC)OC)N
    )N; n2c1cc(OC)c(OC)cc1c4c(c2)c(nc3c(c(N)
    ccc34)C)N    		 10,11-dimethoxy-4-methyldibenzo[c,f]-2,7-naphthyridine-3,6-diamine
    2563
    254
    ZINC000103522842    		 1 C26 H27 N O3 InChI=1S/C26H27NO3/c1-25(
    2)11-12-26(3,4)22-15-19(9
    -10-21(22)25)23(27-30)18-
    7-5-17-14-20(24(28)29)8-6
    -16(17)13-18/h5-10,13-15,
    30H,11-12H2,1-4H3,(H,28,2
    9)/b27-23+;
    RNZIUDLOJHVHLZ-SLEBQGDGSA-N    		 CC1(C)CCC(C)(C)c2cc(ccc12)C(=N/O)/c3ccc4
    cc(ccc4c3)C(O)=O; CC1(CCC(c2c1ccc(c2)/C(
    =N/O)/c3ccc4cc(ccc4c3)C(=O)O)(C)C)C; CC1
    (CCC(c2c1ccc(c2)C(=NO)c3ccc4cc(ccc4c3)C(
    =O)O)(C)C)C; CC1(C)CCC(C)(C)c2cc(ccc12)C
    (=NO)c3ccc4cc(ccc4c3)C(O)=O; O=C(O)c2ccc
    1cc(ccc1c2)C(=N\O)/c3ccc4c(c3)C(CCC4(C)C
    )(C)C    		 6-[HYDROXYIMINO-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID;
    SR11254
    2564
    255
    CHEMBL250409
    DB06933
    ZINC000016052735    		 2 C24 H24 N4 O2 S InChI=1S/C24H24N4O2S/c1-2
    4(2,3)28-31(29,30)19-12-1
    0-17(11-13-19)18-15-20-21
    (26-16-18)7-6-8-22(20)27-
    23-9-4-5-14-25-23/h4-16,2
    8H,1-3H3,(H,25,27);
    GJTCKUKIFXWJKG-UHFFFAOYSA-N    		 CC(C)(C)NS(=O)(=O)c1ccc(cc1)c2cc3c(cccc3
    Nc4ccccn4)nc2; CC(C)(C)N[S](=O)(=O)c1ccc
    (cc1)c2cnc3cccc(Nc4ccccn4)c3c2; O=S(=O)(
    NC(C)(C)C)c1ccc(cc1)c2cc3c(cccc3nc2)Nc4n
    cccc4    		 N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide
    2565
    256
    DB01866
    ZINC000001681752    		 1 C8 H8 O5 S InChI=1S/C8H8O5S/c9-8(10)
    7(14(11,12)13)6-4-2-1-3-5
    -6/h1-5,7H,(H,9,10)(H,11,
    12,13)/t7-/m1/s1;
    USNMCXDGQQVYSW-SSDOTTSWSA-N    		 c1ccc(cc1)[C@H](C(=O)O)S(=O)(=O)O; c1ccc
    (cc1)C(C(=O)O)S(=O)(=O)O; OC(=O)[C@@H](c
    1ccccc1)[S](O)(=O)=O; O=S(=O)(O)C(C(=O)O
    )c1ccccc1; OC(=O)[CH](c1ccccc1)[S](O)(=O
    )=O    		 PHENYL(SULFO)ACETIC ACID;
    RU79256
    2566
    258
    ZINC000001587815    		 1 C8 H9 Cl O InChI=1S/C8H9ClO/c9-6-7-1
    0-8-4-2-1-3-5-8/h1-5H,6-7
    H2;
    VQUYNUJARXBNPK-UHFFFAOYSA-N    		 ether; ClCCOc1ccccc1; c1ccc(cc1)OCCCl (2-chloroethoxy)benzene
    2567
    259
    CHEMBL459036
    ZINC000000163356    		 1 C7 H7 N O2 S InChI=1S/C7H7NO2S/c1-11-7
    -4-2-6(3-5-7)8(9)10/h2-5H
    ,1H3;
    NEZGPRYOJVPJKL-UHFFFAOYSA-N    		 sulfide; CSc1ccc(cc1)[N+]([O-])=O; CSc1c
    cc(cc1)[N+](=O)[O-]    		 1-(methylsulfanyl)-4-nitrobenzene
    2568
    25A
    CHEMBL414948    		 23 C30 H38 N15 O19 P3 InChI=1S/C30H38N15O19P3/c
    31-22-13-25(37-4-34-22)43
    (7-40-13)28-19(49)16(46)1
    0(60-28)2-58-66(53,54)64-
    21-18(48)12(62-30(21)45-9
    -42-15-24(33)36-6-39-27(1
    5)45)3-59-67(55,56)63-20-
    17(47)11(1-57-65(50,51)52
    )61-29(20)44-8-41-14-23(3
    2)35-5-38-26(14)44/h4-12,
    16-21,28-30,46-49H,1-3H2,
    (H,53,54)(H,55,56)(H2,31,
    34,37)(H2,32,35,38)(H2,33
    ,36,39)(H2,50,51,52)/t10-
    ,11-,12-,16-,17-,18-,19-,
    20-,21-,28-,29-,30-/m1/s1;
    SIIZPVYVXNXXQG-UQTMIEBXSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@@](=O)(O)O[C@@H]4[C@@H]([C@H
    ](O[C@H]4n5cnc6c5ncnc6N)CO[P@@](=O)(O)O[
    C@@H]7[C@@H]([C@H](O[C@H]7n8cnc9c8ncnc9N
    )COP(=O)(O)O)O)O)O)O)N; Nc1ncnc2n(cnc12)
    [C@@H]3O[C@H](CO[P@](O)(=O)O[C@@H]4[C@H]
    (O)[C@@H](CO[P@](O)(=O)O[C@@H]5[C@H](O)[
    C@@H](CO[P](O)(O)=O)O[C@H]5n6cnc7c(N)ncn
    c67)O[C@H]4n8cnc9c(N)ncnc89)[C@@H](O)[C@
    H]3O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=
    O)(O)OC4C(C(OC4n5cnc6c5ncnc6N)COP(=O)(O)
    OC7C(C(OC7n8cnc9c8ncnc9N)COP(=O)(O)O)O)O
    )O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P]
    (O)(=O)O[CH]4[CH](O)[CH](CO[P](O)(=O)O[C
    H]5[CH](O)[CH](CO[P](O)(O)=O)O[CH]5n6cnc
    7c(N)ncnc67)O[CH]4n8cnc9c(N)ncnc89)[CH](
    O)[CH]3O; O=P(O)(O)OCC9OC(n1c2ncnc(N)c2n
    c1)C(OP(=O)(O)OCC8OC(n4cnc3c(ncnc34)N)C(
    OP(=O)(O)OCC7OC(n5c6ncnc(N)c6nc5)C(O)C7O
    )C8O)C9O    		 5'-O-MONOPHOSPHORYLADENYLYL(2'->5')ADENYLYL(2'->5')ADENOSINE
    2569
    25B
    ZINC000039290215    		 2 C27 H34 Cl N O4 S InChI=1S/C27H34ClNO4S/c1-
    2-3-9-22(18-19-34(32,33)2
    3-10-5-4-6-11-23)29-27(31
    )25-13-8-7-12-24(25)26(30
    )20-14-16-21(28)17-15-20/
    h4-6,10-11,14-17,22,24-25
    H,2-3,7-9,12-13,18-19H2,1
    H3,(H,29,31)/t22-,24+,25+
    /m0/s1;
    GOPKEHWOLDXUST-ICDZXHCJSA-N    		 CCCC[C@@H](CCS(=O)(=O)c1ccccc1)NC(=O)[C@
    @H]2CCCC[C@H]2C(=O)c3ccc(cc3)Cl; CCCC[CH
    ](CC[S](=O)(=O)c1ccccc1)NC(=O)[CH]2CCCC[
    CH]2C(=O)c3ccc(Cl)cc3; CCCCC(CCS(=O)(=O)
    c1ccccc1)NC(=O)C2CCCCC2C(=O)c3ccc(cc3)Cl
    ; CCCC[C@@H](CC[S](=O)(=O)c1ccccc1)NC(=O
    )[C@@H]2CCCC[C@H]2C(=O)c3ccc(Cl)cc3; O=C
    (c1ccc(Cl)cc1)C3C(C(=O)NC(CCS(=O)(=O)c2c
    cccc2)CCCC)CCCC3    		 (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide;
    (1R,2R)-2-(4-chlorobenzoyl)-N-((S,E)-1-(phenylsulfonyl)hept-1-en-3-yl)cyclohexanecarboxamide
    2570
    25D
    CHEMBL482146
    ZINC000040936160    		 4 C30 H35 N3 O4 InChI=1S/C30H35N3O4/c1-18
    -14-19(2)26(20(3)15-18)32
    -29(37)31-25-17-22-11-9-8
    -10-21(22)16-24(25)27(34)
    33-30(4,28(35)36)23-12-6-
    5-7-13-23/h8-11,14-17,23H
    ,5-7,12-13H2,1-4H3,(H,33,
    34)(H,35,36)(H2,31,32,37)
    /t30-/m0/s1;
    ZYHGLTOSKWXGQM-PMERELPUSA-N    		 Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C]
    (C)(C4CCCCC4)C(O)=O)c(C)c1; Cc1cc(c(c(c1
    )C)NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C)(C4CCC
    CC4)C(=O)O)C; Cc1cc(c(c(c1)C)NC(=O)Nc2cc
    3ccccc3cc2C(=O)N[C@@](C)(C4CCCCC4)C(=O)O
    )C; Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)
    N[C@@](C)(C4CCCCC4)C(O)=O)c(C)c1; O=C(Nc
    1c(cc(cc1C)C)C)Nc3cc4c(cc3C(=O)NC(C(=O)O
    )(C)C2CCCCC2)cccc4    		 2-cyclohexyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]-D-alanine
    2571
    25E
    ZINC000064426487    		 2 C14 H19 N3 O6 S InChI=1S/C14H19N3O6S/c18-
    6-9-10(20)11(21)12(22)13(
    23-9)16-14(24)17-15-5-7-1
    -3-8(19)4-2-7/h1-5,9-13,1
    8-22H,6H2,(H2,16,17,24)/b
    15-5-/t9-,10-,11+,12-,13-
    /m1/s1;
    QWGDGYDWAFWBHA-ARDSGTFASA-N    		 c1cc(ccc1/C=N\NC(=S)N[C@H]2[C@@H]([C@H](
    [C@@H]([C@H](O2)CO)O)O)O)O; OC[C@H]1O[C@
    @H](NC(=S)N\N=C/c2ccc(O)cc2)[C@H](O)[C@@
    H](O)[C@@H]1O; c1cc(ccc1C=NNC(=S)NC2C(C(
    C(C(O2)CO)O)O)O)O; S=C(NC1OC(C(O)C(O)C1O
    )CO)N/N=C\c2ccc(O)cc2; OC[CH]1O[CH](NC(=
    S)NN=Cc2ccc(O)cc2)[CH](O)[CH](O)[CH]1O    		 N-({(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine;
    4-hydroxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone;
    N-({(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucosylamine;
    N-({(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-D-glucosylamine;
    N-({(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-glucosylamine
    2572
    25F
    CHEMBL2058057
    ZINC000000289772    		 2 C14 H9 Br N2 O InChI=1S/C14H9BrN2O/c15-1
    0-7-5-9(6-8-10)13-16-12-4
    -2-1-3-11(12)14(18)17-13/
    h1-8H,(H,16,17,18);
    NRCCYFAMXZIJSC-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)Br; Brc
    1ccc(cc1)C2=Nc3ccccc3C(=O)N2; Brc3ccc(C2
    =Nc1c(cccc1)C(=O)N2)cc3    		 2-(4-bromophenyl)-3,4-dihydroquinazolin-4-one
    2573
    25G
    ZINC000098208093    		 2 C27 H28 N6 O InChI=1S/C27H28N6O/c34-27
    (25-13-7-12-23(28-25)17-2
    0-10-5-2-6-11-20)29-24-15
    -14-21(26-30-32-33-31-26)
    18-22(24)16-19-8-3-1-4-9-
    19/h1,3-4,7-9,12-15,18,20
    H,2,5-6,10-11,16-17H2,(H,
    29,34)(H,30,31,32,33);
    DXIJKKFLXBIMCT-UHFFFAOYSA-N    		 O=C(Nc1ccc(cc1Cc2ccccc2)c3[nH]nnn3)c4ccc
    c(CC5CCCCC5)n4; O=C(c1nc(ccc1)CC2CCCCC2)
    Nc4c(cc(c3nnnn3)cc4)Cc5ccccc5; c1ccc(cc1
    )Cc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)c5[
    nH]nnn5    		 N-[2-benzyl-4-(1H-tetrazol-5-yl)phenyl]-6-(cyclohexylmethyl)pyridine-2-carboxamide
    2574
    25H
    CHEMBL1229838    		 2 C9 H14 N5 O5 P InChI=1S/C9H14N5O5P/c10-9
    -12-7-6(8(15)13-9)11-5-14
    (7)1-2-19-3-4-20(16,17)18
    /h5H,1-4H2,(H2,16,17,18)(
    H3,10,12,13,15);
    KDWYBFCNTYIRFX-UHFFFAOYSA-N    		 NC1=Nc2n(CCOCC[P](O)(O)=O)cnc2C(=O)N1; c
    1nc2c(n1CCOCCP(=O)(O)O)N=C(NC2=O)N; O=P(
    O)(O)CCOCCn1c2N=C(NC(=O)c2nc1)N    		 {2-[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]ethyl}phosphonic acid;
    9-(2-phosphonoethoxyethyl)guanine
    2575
    25I    		 4 C22 H16 F4 N6 O2 InChI=1S/C22H16F4N6O2/c23
    -16-6-5-12(10-17-13-3-1-2
    -4-14(13)19(33)29-28-17)9
    -15(16)20(34)31-7-8-32-18
    (11-31)27-21(30-32)22(24,
    25)26/h1-6,9H,7-8,10-11H2
    ,(H,29,33);
    XJGXCBHXFWBOTN-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4
    CCn5c(nc(n5)C(F)(F)F)C4)F; Fc1ccc(CC2=NN
    C(=O)c3ccccc23)cc1C(=O)N4CCn5nc(nc5C4)C(
    F)(F)F    		 Fluzoparib;
    SHR3162
    2576
    25J    		 1 C23 H19 F N6 O2 InChI=1S/C23H19FN6O2/c1-1
    3(18-10-15(24)5-6-20(18)3
    0-28-7-8-29-30)32-21-9-14
    (11-26-22(21)25)16-3-2-4-
    17-19(16)12-27-23(17)31/h
    2-11,13H,12H2,1H3,(H2,25,
    26)(H,27,31)/t13-/m1/s1;
    CKJMFMVVGMXESQ-CYBMUJFWSA-N    		 O=C1NCc2c1cccc2c1cc(OC(C)c2cc(F)ccc2n2nc
    cn2)c(N)nc1; C[C@H](c1cc(ccc1n2nccn2)F)O
    c3cc(cnc3N)c4cccc5c4CNC5=O; CC(c1cc(ccc1
    n2nccn2)F)Oc3cc(cnc3N)c4cccc5c4CNC5=O; C
    [CH](Oc1cc(cnc1N)c2cccc3C(=O)NCc23)c4cc(
    F)ccc4n5nccn5; C[C@@H](Oc1cc(cnc1N)c2ccc
    c3C(=O)NCc23)c4cc(F)ccc4n5nccn5    		 4-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}pyridin-3-yl)-2,3-dihydro-1H-isoindol-1-one
    2577
    25K
    CHEMBL2436015
    ZINC000008193370    		 1 C15 H17 N5 InChI=1S/C15H17N5/c1-11-4
    -6-13(7-5-11)9-19(3)14-8-
    12(2)18-15-16-10-17-20(14
    )15/h4-8,10H,9H2,1-3H3;
    JAEVUMCKPBRDAJ-UHFFFAOYSA-N    		 CN(Cc1ccc(C)cc1)c2cc(C)nc3ncnn23; n2c(cc
    (N(Cc1ccc(cc1)C)C)n3ncnc23)C; Cc1ccc(cc1
    )CN(C)c2cc(nc3n2ncn3)C    		 N,5-dimethyl-N-(4-methylbenzyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
    2578
    25L
    CHEMBL404038    		 32 C30 H40 N15 O25 P5 InChI=1S/C30H40N15O25P5/c
    31-22-13-25(37-4-34-22)43
    (7-40-13)28-19(49)16(46)1
    0(64-28)1-61-72(53,54)67-
    20-17(47)11(65-29(20)44-8
    -41-14-23(32)35-5-38-26(1
    4)44)2-62-73(55,56)68-21-
    18(48)12(3-63-74(57,58)70
    -75(59,60)69-71(50,51)52)
    66-30(21)45-9-42-15-24(33
    )36-6-39-27(15)45/h4-12,1
    6-21,28-30,46-49H,1-3H2,(
    H,53,54)(H,55,56)(H,57,58
    )(H,59,60)(H2,31,34,37)(H
    2,32,35,38)(H2,33,36,39)(
    H2,50,51,52)/t10-,11-,12-
    ,16-,17-,18-,19-,20-,21-,
    28-,29-,30-/m1/s1;
    RTAGLZBJCCVJET-UQTMIEBXSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)O[C@@H]4[C@H](O)[C@@H](CO[P](O)(=O)O[C
    @@H]5[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(
    =O)O[P](O)(O)=O)O[C@H]5n6cnc7c(N)ncnc67)
    O[C@H]4n8cnc9c(N)ncnc89)[C@@H](O)[C@H]3O
    ; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O
    )OC4C(C(OC4n5cnc6c5ncnc6N)COP(=O)(O)OC7C
    (C(OC7n8cnc9c8ncnc9N)COP(=O)(O)OP(=O)(O)
    OP(=O)(O)O)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[C@@H]4[C@@H]([C@H](O[C@H]4n5cnc6c5nc
    nc6N)CO[P@](=O)(O)O[C@@H]7[C@@H]([C@H](O
    [C@H]7n8cnc9c8ncnc9N)CO[P@](=O)(O)O[P@@]
    (=O)(O)OP(=O)(O)O)O)O)O)O)N; Nc1ncnc2n(c
    nc12)[CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](O
    )[CH](CO[P](O)(=O)O[CH]5[CH](O)[CH](CO[P
    ](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]5n6
    cnc7c(N)ncnc67)O[CH]4n8cnc9c(N)ncnc89)[C
    H](O)[CH]3O    		 [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate;
    2'-5'-oligoadenylate trimer
    2579
    25N
    ZINC000169746404    		 2 C14 H23 B O2 InChI=1S/C14H23BO2/c1-13(
    2,3)10-7-11(14(4,5)6)9-12
    (8-10)15(16)17/h7-9,16-17
    H,1-6H3;
    RPCBIEHUQSGPNA-UHFFFAOYSA-N    		 CC(C)(C)c1cc(cc(c1)C(C)(C)C)B(O)O; OB(O)
    c1cc(cc(c1)C(C)(C)C)C(C)(C)C; B(c1cc(cc(
    c1)C(C)(C)C)C(C)(C)C)(O)O    		 (3,5-di-tert-butylphenyl)boronic acid
    2580
    25O
    CHEMBL1421650
    ZINC000000617554    		 1 C12 H11 N5 InChI=1S/C12H11N5/c1-8-7-
    10(9-5-3-2-4-6-9)17-12(14
    -8)15-11(13)16-17/h2-7H,1
    H3,(H2,13,16);
    ZCOHGHCESYZASH-UHFFFAOYSA-N    		 Cc1cc(n2nc(N)nc2n1)c3ccccc3; n2c(cc(c1cc
    ccc1)n3nc(nc23)N)C; Cc1cc(n2c(n1)nc(n2)N
    )c3ccccc3    		 5-methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
    2581
    25P    		 1 C21 H23 Cl N O4 InChI=1S/C21H24ClNO4/c22-
    16-5-7-19(8-6-16)27-20-11
    -9-18(10-12-20)26-15-17-3
    -1-13-23(17)14-2-4-21(24)
    25/h5-12,17H,1-4,13-15H2,
    (H,24,25)/p-1/t17-/m0/s1;
    PVCTYSQBVIGZRU-KRWDZBQOSA-M    		 c1cc(ccc1OC[C@@H]2CCC[N@@]2CCCC(=O)[O-])
    Oc3ccc(cc3)Cl; [O-]C(=O)CCCN1CCC[CH]1COc
    2ccc(Oc3ccc(Cl)cc3)cc2; c1cc(ccc1OCC2CCC
    N2CCCC(=O)[O-])Oc3ccc(cc3)Cl; Clc3ccc(Oc
    2ccc(OCC1N(CCCC([O-])=O)CCC1)cc2)cc3; [O
    -]C(=O)CCCN1CCC[C@H]1COc2ccc(Oc3ccc(Cl)c
    c3)cc2    		 4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}pyrrolidin-1-yl]butanoate
    2582
    25Q
    CHEMBL3774835
    ZINC000000534140    		 1 C18 H15 N5 O2 InChI=1S/C18H15N5O2/c1-25
    -11-6-4-5-10(9-11)23-16(1
    9)14(17(20)24)15-18(23)22
    -13-8-3-2-7-12(13)21-15/h
    2-9H,19H2,1H3,(H2,20,24);
    CHHKMVNVTYIPGZ-UHFFFAOYSA-N    		 O=C(c2c1nc4ccccc4nc1n(c2N)c3cccc(OC)c3)N
    ; COc1cccc(c1)n2c(N)c(C(N)=O)c3nc4ccccc4
    nc23; COc1cccc(c1)n2c(c(c3c2nc4ccccc4n3)
    C(=O)N)N    		 2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
    2583
    25R
    CHEMBL94709
    ZINC000000003182    		 1 C6 H8 N2 InChI=1S/C6H8N2/c1-5-3-8-
    6(2)4-7-5/h3-4H,1-2H3;
    LCZUOKDVTBMCMX-UHFFFAOYSA-N    		 Cc1cnc(C)cn1; Cc1cnc(cn1)C 2,5-dimethylpyrazine
    2584
    25S
    CHEMBL3337540
    ZINC000098208094    		 1 C33 H29 F3 N6 O2 InChI=1S/C33H29F3N6O2/c34
    -27-8-6-24(19-29(27)36)42
    -15-13-41(14-16-42)23-5-7
    -26(28(35)18-23)32(43)40-
    31(33(44)39-22-9-11-37-12
    -10-22)17-21-20-38-30-4-2
    -1-3-25(21)30/h1-12,18-20
    ,31,38H,13-17H2,(H,40,43)
    (H,37,39,44)/t31-/m1/s1;
    UJJHTUJDTNONGY-WJOKGBTCSA-N    		 c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc
    3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(c(c6)
    F)F; c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccnc
    c3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(c(c6
    )F)F; Fc1ccc(cc1F)N2CCN(CC2)c3ccc(C(=O)N
    [C@H](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6)c
    (F)c3; Fc1ccc(cc1F)N2CCN(CC2)c3ccc(C(=O)
    N[CH](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6)c
    (F)c3; O=C(Nc1ccncc1)C(NC(=O)c4ccc(N3CCN
    (c2cc(F)c(F)cc2)CC3)cc4F)Cc6c5ccccc5nc6    		 (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide
    2585
    25T    		 6 C4 H7 N2 S InChI=1S/C4H6N2S/c1-3-2-6
    -4(5)7-3/h2H,1H3,(H2,5,6)
    /p+1;
    GUABFMPMKJGSBQ-UHFFFAOYSA-O    		 Cc1sc(N)[nH+]c1; s1c(c[nH+]c1N)C; Cc1c[n
    H+]c(s1)N    		 2-AMINO-5-METHYLTHIAZOLE
    2586
    25U
    CHEMBL3644523
    ZINC000095921196    		 3 C19 H18 N6 InChI=1S/C19H18N6/c1-2-17
    -16(18(20)25-19(21)24-17)
    8-4-6-13-5-3-7-14(9-13)15
    -10-22-12-23-11-15/h3,5,7
    ,9-12H,2,6H2,1H3,(H4,20,2
    1,24,25);
    UEZKDWYIIOOENX-UHFFFAOYSA-N    		 n3c(c(C#CCc2cccc(c1cncnc1)c2)c(nc3N)N)CC
    ; CCc1c(c(nc(n1)N)N)C#CCc2cccc(c2)c3cncn
    c3; CCc1nc(N)nc(N)c1C#CCc2cccc(c2)c3cncn
    c3    		 6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
    2587
    25V
    CHEMBL2436009
    ZINC000095921075    		 1 C18 H16 N2 O2 InChI=1S/C18H16N2O2/c1-12
    -10-17(16-8-3-4-9-18(16)2
    0(12)22)14-6-5-7-15(11-14
    )19-13(2)21/h3-11H,1-2H3,
    (H,19,21);
    YSGOTUAMXVUKOD-UHFFFAOYSA-N    		 Cc1cc(c2ccccc2[n+]1[O-])c3cccc(c3)NC(=O)
    C; O=C(Nc3cccc(c2c1c(cccc1)[n+]([O-])c(c
    2)C)c3)C; CC(=O)Nc1cccc(c1)c2cc(C)[n+]([
    O-])c3ccccc23    		 N-[3-(2-methyl-1-oxidoquinolin-4-yl)phenyl]acetamide
    2588
    25W    		 1 C6 H13 N O4 InChI=1S/C6H13NO4/c7-2-1-
    3(8)5(10)6(11)4(2)9/h2-6,
    8-11H,1,7H2/t2-,3+,4+,5-,
    6-/m0/s1;
    QXQNRSUOYNMXDL-KGJVWPDLSA-N    		 N[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]
    1O; C1C(C(C(C(C1O)O)O)O)N; N[CH]1C[CH](O
    )[CH](O)[CH](O)[CH]1O; OC1CC(N)C(O)C(O)C
    1O; C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O
    )O)O)O)N    		 (1R,2S,3S,4R,5S)-5-aminocyclohexane-1,2,3,4-tetrol
    2589
    25X    		 2 C3 H5 B10 N2 O2 S InChI=1S/C3H5B10N2O2S/c14
    -18(16,17)15-1-3-2-4(3)6(
    2)7(2)5(2,3)9(3)8(3,4)10(
    4,6)12(6,7)11(5,7,9)13(8,
    9,10)12/h15H,1H2,(H2,14,1
    6,17);
    WQWJNYUSODCUQX-UHFFFAOYSA-N    		 B1234B567B189B212B33%10B454B656B787B911C
    232B4%105C7612CNS(=O)(=O)N; N[S](=O)(=O)
    NC[C]1234[B]567[B]89%10[B]%11%12%13[B]58
    %14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]
    16%10[B]2%17%19[C]3%15%18[B]47%14%16    		 1-(sulfamoylamino)methyl-1,2-dicarba-closo-dodecaborane
    2590
    25Y    		 1 C3 H5 B10 N2 O2 S InChI=1S/C3H5B10N2O2S/c14
    -18(16,17)15-1-3-4-2-5(3,
    4)7(2)8(2)6(2,4)9(3,4)11(
    3)10(3,5,7)13(7,8,11)12(6
    ,8,9)11/h15H,1H2,(H2,14,1
    6,17);
    FSWDGZNQHMMSCQ-UHFFFAOYSA-N    		 B1234B567B189B212B33%10B454B656B787C911B
    232B715C4%1062CNS(=O)(=O)N; N[S](=O)(=O)
    NC[C]1234[B]567[B]89%10[B]5%11%12[B]8%13
    %14[B]9%15%16[B]16%10[B]2%15%17[B]3%18%1
    9[B]%11%13([B]47%12%18)[C]%14%16%17%19    		 1-(sulfamoylamino)methyl-1,7-dicarba-closo-dodecaborane
    2591
    25Z
    CHEMBL2377836
    ZINC000095920875    		 1 C17 H12 F3 N3 O S InChI=1S/C17H12F3N3OS/c18
    -17(19,20)11-6-4-5-10(9-1
    1)13(24)14-15(21)23-16(25
    -14)22-12-7-2-1-3-8-12/h1
    -9H,21H2,(H,22,23);
    DMSXJUBZGKCYAA-UHFFFAOYSA-N    		 c1ccc(cc1)Nc2nc(c(s2)C(=O)c3cccc(c3)C(F)
    (F)F)N; Nc1nc(Nc2ccccc2)sc1C(=O)c3cccc(c
    3)C(F)(F)F; FC(F)(F)c1cccc(c1)C(=O)c2sc(
    nc2N)Nc3ccccc3    		 [4-amino-2-(phenylamino)-1,3-thiazol-5-yl][3-(trifluoromethyl)phenyl]methanone
    2592
    260
    ZINC000002242587    		 1 C7 H5 Br F2 InChI=1S/C7H5BrF2/c8-4-5-
    6(9)2-1-3-7(5)10/h1-3H,4H
    2;
    LSXJPJGBWSZHTM-UHFFFAOYSA-N    		 BrCc1c(F)cccc1F; Fc1cccc(F)c1CBr; c1cc(c
    (c(c1)F)CBr)F    		 2-(bromomethyl)-1,3-difluorobenzene
    2593
    261
    CHEMBL225436
    ZINC000000404747    		 4 C8 H10 O2 InChI=1S/C8H10O2/c1-2-10-
    8-6-4-3-5-7(8)9/h3-6,9H,2
    H2,1H3;
    MOEFFSWKSMRFRQ-UHFFFAOYSA-N    		 CCOc1ccccc1O; O(c1ccccc1O)CC 2-ethoxyphenol
    2594
    262
    CHEMBL286678
    DB01947    		 1 C7 H7 O5 P InChI=1S/C7H7O5P/c8-5-6-3
    -1-2-4-7(6)12-13(9,10)11/
    h1-5H,(H2,9,10,11);
    BYNSFVCWJXZPOW-UHFFFAOYSA-N    		 O[P](O)(=O)Oc1ccccc1C=O; c1ccc(c(c1)C=O)
    OP(=O)(O)O; O=P(Oc1ccccc1C=O)(O)O    		 2-FORMYLPHENYL DIHYDROGEN PHOSPHATE;
    RU78262
    2595
    263
    ZINC000015443126    		 2 C8 H9 N3 InChI=1S/C8H9N3/c1-7-3-2-
    4-8(5-7)6-10-11-9/h2-5H,6
    H2,1H3;
    FCVHHYNXTVRWJE-UHFFFAOYSA-N    		 Cc1cccc(c1)CN=[N+]=[N-]; Cc1cccc(CN=[N+]
    =[N-])c1; azide    		 1-(azidomethyl)-3-methylbenzene
    2596
    264
    CHEMBL1229843
    ZINC000001683664    		 1 C8 H8 N2 InChI=1S/C8H8N2/c9-6-7-10
    -8-4-2-1-3-5-8/h1-5,10H,7
    H2;
    KAXCEFLQAYFJKV-UHFFFAOYSA-N    		 N#CCNc1ccccc1; c1ccc(cc1)NCC#N (phenylamino)acetonitrile
    2597
    265
    ZINC000001680876    		 1 C4 H3 N O2 S InChI=1S/C4H3NO2S/c6-5(7)
    4-2-1-3-8-4/h1-3H;
    JIZRGGUCOQKGQD-UHFFFAOYSA-N    		 [O-][N+](=O)c1sccc1; c1cc(sc1)[N+](=O)[O
    -]    		 2-nitrothiophene
    2598
    266
    ZINC000001736716    		 1 C5 H12 O S InChI=1S/C5H12OS/c1-2-4-7
    -5-3-6/h6H,2-5H2,1H3;
    KCWWXXYQPUDKBX-UHFFFAOYSA-N    		 CCCSCCO; OCCSCCC 2-(propylsulfanyl)ethanol
    2599
    267    		 0 C8 H9 N3 InChI=1/C8H9N3/c1-7-3-2-4
    -8(5-7)6-10-11-9/h2-5H,6H
    2,1H3;
    FCVHHYNXTVRWJE-UHFFFAOYAX    		 Cc1cccc(c1)CN=[N+]=[N-]; Cc1cccc(CN=[N+]
    =[N-])c1; azide    		 1-(azidomethyl)-3-methylbenzene
    2600
    268
    CHEMBL1229846
    DB11304
    ZINC000001577061    		 1 C8 H10 O2 InChI=1S/C8H10O2/c9-6-7-1
    0-8-4-2-1-3-5-8/h1-5,9H,6
    -7H2;
    QCDWFXQBSFUVSP-UHFFFAOYSA-N    		 c1ccc(cc1)OCCO; O(c1ccccc1)CCO; OCCOc1cc
    ccc1    		 2-phenoxyethanol
    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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