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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
    5001
    443
    CHEMBL1095032
    DB11984
    ZINC000013986542    		 1 C22 H26 Cl N3 O5 S InChI=1S/C22H26ClN3O5S/c2
    3-17-4-2-16-13-19(5-3-15(
    16)12-17)32(30,31)14-20(2
    7)21(28)25-10-6-18(7-11-2
    5)26-9-1-8-24-22(26)29/h2
    -5,12-13,18,20,27H,1,6-11
    ,14H2,(H,24,29)/t20-/m1/s
    1;
    GEHAEMCVKDPMKO-HXUWFJFHSA-N    		 O[C@H](C[S](=O)(=O)c1ccc2cc(Cl)ccc2c1)C(
    =O)N3CC[C@@H](CC3)N4CCCNC4=O; c1cc(cc2c1
    cc(cc2)Cl)S(=O)(=O)C[C@H](C(=O)N3CCC(CC3
    )N4CCCNC4=O)O; O[CH](C[S](=O)(=O)c1ccc2c
    c(Cl)ccc2c1)C(=O)N3CC[CH](CC3)N4CCCNC4=O
    ; c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)CC(C(=O)N
    3CCC(CC3)N4CCCNC4=O)O    		 1-(1-{(2S)-3-[(6-chloronaphthalen-2-yl)sulfonyl]-2-hydroxypropanoyl}piperidin-4-yl)tetrahydropyrimidin-2(1H)-one
    5002
    444
    CHEMBL62136
    DB07080
    ZINC000001550221    		 19 C17 H12 F9 N O3 S InChI=1S/C17H12F9NO3S/c18
    -14(19,20)10-27(31(29,30)
    13-4-2-1-3-5-13)12-8-6-11
    (7-9-12)15(28,16(21,22)23
    )17(24,25)26/h1-9,28H,10H
    2;
    SGIWFELWJPNFDH-UHFFFAOYSA-N    		 O=S(=O)(N(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F
    )F)CC(F)(F)F)c2ccccc2; c1ccc(cc1)S(=O)(=
    O)[N@@](CC(F)(F)F)c2ccc(cc2)C(C(F)(F)F)(
    C(F)(F)F)O; OC(c1ccc(cc1)N(CC(F)(F)F)[S]
    (=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F; c1c
    cc(cc1)S(=O)(=O)N(CC(F)(F)F)c2ccc(cc2)C(
    C(F)(F)F)(C(F)(F)F)O    		 N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE
    5003
    445
    CHEMBL1230224
    ZINC000039107802    		 2 C14 H18 N2 O7 InChI=1S/C14H18N2O7/c17-6
    -8-9(18)10(19)11(20)14(23
    -8)16-13(22)12(21)15-7-4-
    2-1-3-5-7/h1-5,8-11,14,17
    -20H,6H2,(H,15,21)(H,16,2
    2)/t8-,9-,10+,11-,14-/m1/
    s1;
    MWGDULHTYQLGFY-YNXVLUOKSA-N    		 OC[CH]1O[CH](NC(=O)C(=O)Nc2ccccc2)[CH](O
    )[CH](O)[CH]1O; c1ccc(cc1)NC(=O)C(=O)N[C
    @H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)
    O; c1ccc(cc1)NC(=O)C(=O)NC2C(C(C(C(O2)CO
    )O)O)O; OC[C@H]1O[C@@H](NC(=O)C(=O)Nc2cc
    ccc2)[C@H](O)[C@@H](O)[C@@H]1O; O=C(NC1O
    C(C(O)C(O)C1O)CO)C(=O)Nc2ccccc2    		 N-[oxo(phenylamino)acetyl]-beta-D-glucopyranosylamine;
    N-[oxo(phenylamino)acetyl]-beta-D-glucosylamine;
    N-[oxo(phenylamino)acetyl]-D-glucosylamine;
    N-[oxo(phenylamino)acetyl]-glucosylamine
    5004
    446
    CHEMBL261014
    ZINC000029061673    		 1 C28 H23 Br N2 O6 InChI=1S/C28H23BrN2O6/c1-
    37-28(36)26-25(18-5-3-2-4
    -6-18)22-15-19(29)9-12-21
    (22)27(35)31(26)16-17-7-1
    0-20(11-8-17)30-23(32)13-
    14-24(33)34/h2-12,15H,13-
    14,16H2,1H3,(H,30,32)(H,3
    3,34);
    UJOQZQKRUNERFC-UHFFFAOYSA-N    		 COC(=O)C1=C(c2cc(ccc2C(=O)N1Cc3ccc(cc3)N
    C(=O)CCC(=O)O)Br)c4ccccc4; O=C(O)CCC(=O)
    Nc1ccc(cc1)CN3C(=C(c2c(ccc(Br)c2)C3=O)c4
    ccccc4)C(=O)OC; COC(=O)C1=C(c2ccccc2)c3c
    c(Br)ccc3C(=O)N1Cc4ccc(NC(=O)CCC(O)=O)cc
    4    		 4-[(4-{[6-bromo-3-(methoxycarbonyl)-1-oxo-4-phenylisoquinolin-2(1H)-yl]methyl}phenyl)amino]-4-oxobutanoic acid
    5005
    447
    CHEMBL202721
    ZINC000022067501    		 2 C29 H31 N5 O4 InChI=1S/C29H31N5O4/c1-36
    -26-18-24-25(19-27(26)38-
    15-5-12-34-13-16-37-17-14
    -34)30-20-31-28(24)32-22-
    8-10-23(11-9-22)33-29(35)
    21-6-3-2-4-7-21/h2-4,6-11
    ,18-20H,5,12-17H2,1H3,(H,
    33,35)(H,30,31,32);
    OGNYUTNQZVRGMN-UHFFFAOYSA-N    		 O=C(c1ccccc1)Nc2ccc(cc2)Nc5ncnc4cc(OCCCN
    3CCOCC3)c(OC)cc45; COc1cc2c(cc1OCCCN3CCO
    CC3)ncnc2Nc4ccc(cc4)NC(=O)c5ccccc5; COc1
    cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1O
    CCCN5CCOCC5    		 N-(4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino}phenyl)benzamide
    5006
    448
    CHEMBL250787
    DB07081
    ZINC000013982511    		 2 C17 H17 F6 N5 O InChI=1S/C17H17F6N5O/c1-8
    -15-25-16(17(21,22)23)26-
    28(15)3-2-27(8)14(29)6-10
    (24)4-9-5-12(19)13(20)7-1
    1(9)18/h5,7-8,10H,2-4,6,2
    4H2,1H3/t8-,10-/m1/s1;
    FDEXEPZGMKFCTG-PSASIEDQSA-N    		 C[C@H]1N(CCn2nc(nc12)C(F)(F)F)C(=O)C[C@H
    ](N)Cc3cc(F)c(F)cc3F; Fc1cc(c(F)cc1F)CC(
    N)CC(=O)N3C(c2nc(nn2CC3)C(F)(F)F)C; C[C@
    @H]1c2nc(nn2CCN1C(=O)C[C@@H](Cc3cc(c(cc3
    F)F)F)N)C(F)(F)F; CC1c2nc(nn2CCN1C(=O)CC
    (Cc3cc(c(cc3F)F)F)N)C(F)(F)F; C[CH]1N(CC
    n2nc(nc12)C(F)(F)F)C(=O)C[CH](N)Cc3cc(F)
    c(F)cc3F    		 (2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE
    5007
    449    		 1 C8 H16 N O2 InChI=1S/C8H15NO2/c1-9(2)
    5-3-7(4-6-9)8(10)11/h7H,3
    -6H2,1-2H3/p+1;
    ZUZDUOOCVXTRAU-UHFFFAOYSA-O    		 C[N+]1(C)CCC(CC1)C(O)=O; C[N+]1(CCC(CC1)
    C(=O)O)C; O=C(O)C1CC[N+](C)(C)CC1    		 4-carboxy-1,1-dimethylpiperidin-1-ium
    5008
    44A
    CHEMBL595547
    ZINC000005163034    		 0 C10 H11 N5 O5 InChI=1S/C10H11N5O5/c11-7
    -3-8(13-1-12-7)15(2-14-3)
    9-5(17)4(16)6(20-9)10(18)
    19/h1-2,4-6,9,16-17H,(H,1
    8,19)(H2,11,12,13)/t4-,5+
    ,6-,9+/m0/s1;
    IBYWUFHJUDTSOC-SOVPELCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)O)O)O)
    N; O=C(O)C3OC(n2cnc1c(ncnc12)N)C(O)C3O;
    c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)C(=O)O)O)O)N; Nc1ncnc2n(cnc12)[CH
    ]3O[CH]([CH](O)[CH]3O)C(O)=O; Nc1ncnc2n(
    cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(
    O)=O    		 9-beta-D-ribofuranuronosyl-9H-purin-6-amine
    5009
    44B
    DB07082
    ZINC000002047406    		 4 C11 H8 F9 N O InChI=1S/C11H8F9NO/c12-8(
    13,14)5-21-7-3-1-6(2-4-7)
    9(22,10(15,16)17)11(18,19
    )20/h1-4,21-22H,5H2;
    VHDRSZOHKKZOQF-UHFFFAOYSA-N    		 OC(c1ccc(NCC(F)(F)F)cc1)(C(F)(F)F)C(F)(F
    )F; FC(F)(F)C(O)(c1ccc(NCC(F)(F)F)cc1)C(
    F)(F)F; c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)
    NCC(F)(F)F    		 1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMINO]PHENYL}PROPAN-2-OL
    5010
    44C
    ZINC000016052021    		 2 C30 H27 N O6 InChI=1S/C30H27NO6/c32-29
    (33)23-9-7-21(8-10-23)22-
    11-15-25(16-12-22)36-19-3
    -4-20-37-26-17-13-24(14-1
    8-26)31-28-6-2-1-5-27(28)
    30(34)35/h1-2,5-18,31H,3-
    4,19-20H2,(H,32,33)(H,34,
    35);
    PBSDQYSNDJNJGR-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1)c2ccc(OCCCCOc3ccc(Nc4ccc
    cc4C(O)=O)cc3)cc2; O=C(O)c1ccc(cc1)c4ccc
    (OCCCCOc2ccc(cc2)Nc3ccccc3C(=O)O)cc4; c1
    ccc(c(c1)C(=O)O)Nc2ccc(cc2)OCCCCOc3ccc(c
    c3)c4ccc(cc4)C(=O)O    		 4'-(4-{4-[(2-CARBOXYPHENYL)AMINO]PHENOXY}BUTOXY)-1,1'-BIPHENYL-4-CARBOXYLIC ACID
    5011
    44D
    CHEMBL1230227
    DB12410    		 0 C32 H37 N O13 InChI=1S/C32H37NO13/c1-12
    -26(37)17(33)7-21(43-12)4
    6-31-13(2)44-22(8-18(31)3
    5)45-19-10-32(42,20(36)11
    -34)9-16-23(19)30(41)25-2
    4(29(16)40)27(38)14-5-3-4
    -6-15(14)28(25)39/h3-6,12
    -13,17-19,21-22,26,31,34-
    35,37,40-42H,7-11,33H2,1-
    2H3/t12-,13-,17-,18-,19-,
    21-,22-,26+,31+,32-/m0/s1;
    VQHRZZISQVWPLK-UIRGBLDSSA-N    		 CC1C(C(CC(O1)OC2C(OC(CC2O)OC3CC(Cc4c3c(c
    5c(c4O)C(=O)c6ccccc6C5=O)O)(C(=O)CO)O)C)
    N)O; C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@@
    H]2[C@@H](O[C@H](C[C@@H]2O)O[C@H]3C[C@@]
    (Cc4c3c(c5c(c4O)C(=O)c6ccccc6C5=O)O)(C(=
    O)CO)O)C)N)O; C[C@@H]1O[C@H](C[C@H](N)[C
    @@H]1O)O[C@@H]2[C@H](C)O[C@H](C[C@@H]2O)
    O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6ccccc6C
    (=O)c5c(O)c34)C(=O)CO; C[CH]1O[CH](C[CH]
    (N)[CH]1O)O[CH]2[CH](C)O[CH](C[CH]2O)O[C
    H]3C[C](O)(Cc4c(O)c5C(=O)c6ccccc6C(=O)c5
    c(O)c34)C(=O)CO; O=C2c1c(O)c6c(c(O)c1C(=
    O)c3ccccc23)CC(O)(C(=O)CO)CC6OC5OC(C(OC4
    OC(C)C(O)C(N)C4)C(O)C5)C    		 7-[5-(4-AMINO-5-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY)-4-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY]-6,9,11-TRIHYDROXY-9-(2-HYDROXY-ACETYL)-7,8,9,10-TETRAHYDRO-NAPHTHACENE-5,12-DIONE;
    4'-(O-ALPHA-L-DAUNOSAMINYL)-4-DEMETHOXYDOXORUBICIN
    5012
    44E    		 63 C15 H29 O8 P InChI=1S/C15H29O8P/c1-3-5
    -7-9-14(16)21-11-13(12-22
    -24(18,19)20)23-15(17)10-
    8-6-4-2/h13H,3-12H2,1-2H3
    ,(H2,18,19,20)/t13-/m1/s1;
    SFZZRGHNPILUOD-CYBMUJFWSA-N    		 CCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCC; C
    CCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCC
    C; CCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O
    )CCCCC; O=C(OC(COP(=O)(O)O)COC(=O)CCCCC)
    CCCCC; CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(
    =O)CCCCC    		 (2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate
    5013
    44F
    CHEMBL2159536
    ZINC000095580635    		 1 C16 H20 Cl N3 O2 S InChI=1S/C16H20ClN3O2S/c1
    -22-15-8-12(7-13(17)9-15)
    10-18-4-2-5-19-16(21)20-1
    4-3-6-23-11-14/h3,6-9,11,
    18H,2,4-5,10H2,1H3,(H2,19
    ,20,21);
    FARFGOOSWAQYQX-UHFFFAOYSA-N    		 COc1cc(Cl)cc(CNCCCNC(=O)Nc2cscc2)c1; COc
    1cc(cc(c1)Cl)CNCCCNC(=O)Nc2ccsc2; O=C(NC
    CCNCc1cc(OC)cc(Cl)c1)Nc2ccsc2    		 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-thiophen-3-ylurea
    5014
    44G
    ZINC000033971124    		 3 C18 H35 O10 P InChI=1S/C18H35O10P/c1-3-
    5-7-9-17(21)25-13-16(28-1
    8(22)10-8-6-4-2)14-27-29(
    23,24)26-12-15(20)11-19/h
    15-16,19-20H,3-14H2,1-2H3
    ,(H,23,24)/t15-,16+/m1/s1;
    CNAHGDCINXNHER-CVEARBPZSA-N    		 CCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@H](O
    )CO)OC(=O)CCCCC; CCCCCC(=O)OC[C@@H](COP(
    =O)(O)OC[C@@H](CO)O)OC(=O)CCCCC; CCCCCC(
    =O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCC; O
    =C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCC)CC
    CCC; CCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH]
    (O)CO)OC(=O)CCCCC    		 (2S)-3-{[(R)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate
    5015
    44H
    ZINC000003869812    		 5 C6 H15 O9 P InChI=1S/C6H15O9P/c7-1-3(
    8)5(10)6(11)4(9)2-15-16(1
    2,13)14/h3-11H,1-2H2,(H2,
    12,13,14)/t3-,4-,5-,6-/m1
    /s1;
    GACTWZZMVMUKNG-KVTDHHQDSA-N    		 C([C@H]([C@H]([C@@H](C(CO)O)O)O)O)OP(=O)
    (O)O; OC[CH](O)[CH](O)[CH](O)[CH](O)CO[P
    ](O)(O)=O; C(C(C(C(C(COP(=O)(O)O)O)O)O)O
    )O; OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)
    CO[P](O)(O)=O; O=P(OCC(O)C(O)C(O)C(O)CO)
    (O)O    		 D-Mannitol-1-phosphate;
    1-O-phosphono-D-mannitol
    5016
    44I
    ZINC000142013196    		 1 C27 H36 Cl N5 O4 S InChI=1S/C27H36ClN5O4S/c1
    -18(26(34)32-16-19-11-20(
    17-32)15-31(14-19)10-8-29
    -2)33-9-7-25(27(33)35)30-
    38(36,37)24-6-4-21-12-23(
    28)5-3-22(21)13-24/h3-6,1
    2-13,18-20,25,29-30H,7-11
    ,14-17H2,1-2H3/t18-,19-,2
    0+,25-/m0/s1;
    NSTQUPKYMBYQSS-KSYXXAMZSA-N    		 CNCCN1C[C@@H]2C[C@H](C1)CN(C2)C(=O)[C@H]
    (C)N3CC[C@H](N[S](=O)(=O)c4ccc5cc(Cl)ccc
    5c4)C3=O; C[C@@H](C(=O)N1C[C@@H]2C[C@H](
    C1)CN(C2)CCNC)N3CC[C@@H](C3=O)NS(=O)(=O)
    c4ccc5cc(ccc5c4)Cl; Clc2ccc1cc(ccc1c2)S(
    =O)(=O)NC3C(=O)N(CC3)C(C(=O)N4CC5CC(C4)C
    N(C5)CCNC)C; CNCCN1C[CH]2C[CH](C1)CN(C2)
    C(=O)[CH](C)N3CC[CH](N[S](=O)(=O)c4ccc5c
    c(Cl)ccc5c4)C3=O; CC(C(=O)N1CC2CC(C1)CN(
    C2)CCNC)N3CCC(C3=O)NS(=O)(=O)c4ccc5cc(cc
    c5c4)Cl    		 6-chloro-N-{(3S)-1-[(2S)-1-{(1R,5S)-7-[2-(methylamino)ethyl]-3,7-diazabicyclo[3.3.1]non-3-yl}-1-oxopropan-2-yl]-2-oxopy rrolidin-3-yl}naphthalene-2-sulfonamide;
    GTC000441
    5017
    44J
    ZINC000263620534    		 2 C21 H31 N9 O6 S2 InChI=1S/C21H31N9O6S2/c22
    -19-16-20(24-8-23-19)30(9
    -25-16)12-5-10(17(32)18(1
    2)33)6-26-38(35,36)29-14(
    31)4-2-1-3-13-15-11(7-37-
    13)27-21(34)28-15/h8-13,1
    5,17-18,26,32-33H,1-7H2,(
    H,29,31)(H2,22,23,24)(H2,
    27,28,34)/t10-,11+,12-,13
    +,15+,17+,18-/m1/s1;
    HTTJGHVBXHXTNE-INFCYNJXSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3C[C@H](CN[S](=O)(
    =O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H
    ]45)[C@H](O)[C@@H]3O; c1nc(c2c(n1)n(cn2)
    [C@@H]3C[C@@H]([C@@H]([C@@H]3O)O)CNS(=O)
    (=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(
    =O)N5)N; Nc1ncnc2n(cnc12)[CH]3C[CH](CN[S
    ](=O)(=O)NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[C
    H]45)[CH](O)[CH]3O; O=C1NC2C(SCC2N1)CCCC
    C(=O)NS(=O)(=O)NCC5CC(n3c4ncnc(N)c4nc3)C
    (O)C5O; c1nc(c2c(n1)n(cn2)C3CC(C(C3O)O)C
    NS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)N    		 N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
    5018
    44K
    CHEMBL3614113
    ZINC000263621207    		 2 C21 H31 N9 O4 S2 InChI=1S/C21H31N9O4S2/c22
    -19-18-20(24-10-23-19)30(
    11-25-18)13-6-5-12(7-13)8
    -26-36(33,34)29-16(31)4-2
    -1-3-15-17-14(9-35-15)27-
    21(32)28-17/h10-15,17,26H
    ,1-9H2,(H,29,31)(H2,22,23
    ,24)(H2,27,28,32)/t12-,13
    +,14+,15+,17+/m1/s1;
    WZGWWAMUOOWNHU-MDLJMBGESA-N    		 c1nc(c2c(n1)n(cn2)C3CCC(C3)CNS(=O)(=O)NC
    (=O)CCCCC4C5C(CS4)NC(=O)N5)N; c1nc(c2c(n
    1)n(cn2)[C@H]3CC[C@H](C3)CNS(=O)(=O)NC(=
    O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)N;
    O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)NCC5
    CCC(n3c4ncnc(N)c4nc3)C5; Nc1ncnc2n(cnc12
    )[CH]3CC[CH](CN[S](=O)(=O)NC(=O)CCCC[CH]
    4SC[CH]5NC(=O)N[CH]45)C3; Nc1ncnc2n(cnc1
    2)[C@H]3CC[C@@H](CN[S](=O)(=O)NC(=O)CCCC
    [C@@H]4SC[C@@H]5NC(=O)N[C@H]45)C3    		 N-({[(1R,3S)-3-(6-amino-9H-purin-9-yl)cyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
    5019
    44L
    CHEMBL3614058
    ZINC000263621265    		 2 C20 H28 F N9 O6 S2 InChI=1S/C20H28FN9O6S2/c2
    1-13-16(32)10(36-19(13)30
    -8-25-15-17(22)23-7-24-18
    (15)30)5-26-38(34,35)29-1
    2(31)4-2-1-3-11-14-9(6-37
    -11)27-20(33)28-14/h7-11,
    13-14,16,19,26,32H,1-6H2,
    (H,29,31)(H2,22,23,24)(H2
    ,27,28,33)/t9-,10+,11-,13
    +,14-,16+,19+/m0/s1;
    YGQCUYNQUMQODL-LHWMPIBMSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CNS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]
    5[C@H](CS4)NC(=O)N5)O)F)N; c1nc(c2c(n1)n
    (cn2)C3C(C(C(O3)CNS(=O)(=O)NC(=O)CCCCC4C
    5C(CS4)NC(=O)N5)O)F)N; Nc1ncnc2n(cnc12)[
    CH]3O[CH](CN[S](=O)(=O)NC(=O)CCCC[CH]4SC
    [CH]5NC(=O)N[CH]45)[CH](O)[CH]3F; Nc1ncn
    c2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NC(
    =O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C
    @@H](O)[C@H]3F; O=C1NC2C(SCC2N1)CCCCC(=O
    )NS(=O)(=O)NCC5OC(n3c4ncnc(N)c4nc3)C(F)C
    5O    		 2',5'-dideoxy-2'-fluoro-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine
    5020
    44M
    CHEMBL3614055
    ZINC000263620227    		 2 C20 H28 N12 O6 S2 InChI=1S/C20H28N12O6S2/c2
    1-17-15-18(24-7-23-17)32(
    8-25-15)19-14(29-31-22)16
    (34)10(38-19)5-26-40(36,3
    7)30-12(33)4-2-1-3-11-13-
    9(6-39-11)27-20(35)28-13/
    h7-11,13-14,16,19,26,34H,
    1-6H2,(H,30,33)(H2,21,23,
    24)(H2,27,28,35)/t9-,10+,
    11-,13-,14+,16+,19+/m0/s1;
    ADVDUOWDPHQFNE-FALSPVJTSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CNS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]
    5[C@H](CS4)NC(=O)N5)O)N=[N+]=[N-])N; Nc1
    ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)NC(
    =O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)[CH](O)
    [CH]3N=[N+]=[N-]; [N-]=[N+]=N/C3C(C(CNS(
    NC(CCCCC2C1C(NC(N1)=O)CS2)=O)(=O)=O)OC3n
    5c4c(c(N)ncn4)nc5)O; Nc1ncnc2n(cnc12)[C@
    @H]3O[C@H](CN[S](=O)(=O)NC(=O)CCCC[C@@H]
    4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3
    N=[N+]=[N-]; c1nc(c2c(n1)n(cn2)C3C(C(C(O
    3)CNS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N
    5)O)N=[N+]=[N-])N    		 2'-azido-2',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine
    5021
    44N
    CHEMBL3614069
    ZINC000263620267    		 2 C21 H30 N8 O8 S2 InChI=1S/C21H30N8O8S2/c1-
    21(33)16(31)11(37-19(21)2
    9-9-25-15-17(22)23-8-24-1
    8(15)29)6-36-39(34,35)28-
    13(30)5-3-2-4-12-14-10(7-
    38-12)26-20(32)27-14/h8-1
    2,14,16,19,31,33H,2-7H2,1
    H3,(H,28,30)(H2,22,23,24)
    (H2,26,27,32)/t10-,11+,12
    -,14-,16+,19+,21+/m0/s1;
    BGUXFAITPCEERX-BKJQVYKZSA-N    		 C[C]1(O)[CH](O)[CH](CO[S](=O)(=O)NC(=O)C
    CCC[CH]2SC[CH]3NC(=O)N[CH]23)O[CH]1n4cnc
    5c(N)ncnc45; C[C@@]1(O)[C@H](O)[C@@H](CO
    [S](=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(
    =O)N[C@H]23)O[C@H]1n4cnc5c(N)ncnc45; O=C
    1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)OCC5OC(n
    3c4ncnc(N)c4nc3)C(O)(C)C5O; C[C@]1([C@@H
    ]([C@H](O[C@H]1n2cnc3c2ncnc3N)COS(=O)(=O
    )NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)
    N5)O)O; CC1(C(C(OC1n2cnc3c2ncnc3N)COS(=O
    )(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)O    		 2'-C-methyl-5'-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)adenosine
    5022
    44O
    CHEMBL3614083
    ZINC000263620548    		 2 C20 H29 N9 O6 S2 InChI=1S/C20H29N9O6S2/c21
    -18-17-19(24-9-23-18)29(1
    0-25-17)15-6-22-5-11(35-1
    5)7-34-37(32,33)28-14(30)
    4-2-1-3-13-16-12(8-36-13)
    26-20(31)27-16/h9-13,15-1
    6,22H,1-8H2,(H,28,30)(H2,
    21,23,24)(H2,26,27,31)/t1
    1-,12-,13-,15+,16-/m0/s1;
    IFZKEQZLBVWVDE-RDUHTLEXSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3CNC[C@H](O3)COS(
    =O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)
    NC(=O)N5)N; Nc1ncnc2n(cnc12)[C@H]3CNC[C@
    @H](CO[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@
    H]5NC(=O)N[C@H]45)O3; Nc1ncnc2n(cnc12)[C
    H]3CNC[CH](CO[S](=O)(=O)NC(=O)CCCC[CH]4S
    C[CH]5NC(=O)N[CH]45)O3; O=C1NC2C(SCC2N1)
    CCCCC(=O)NS(=O)(=O)OCC5OC(n3c4ncnc(N)c4n
    c3)CNC5; c1nc(c2c(n1)n(cn2)C3CNCC(O3)COS
    (=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)N    		 [(2S,6R)-6-(6-amino-9H-purin-9-yl)morpholin-2-yl]methyl {5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamate
    5023
    44P
    CHEMBL507060
    ZINC000040379200    		 2 C10 H16 N2 O11 P2 InChI=1S/C10H16N2O11P2/c1
    3-6-1-2-12(10(16)11-6)9-8
    (15)7(14)5(23-9)3-22-25(2
    0,21)4-24(17,18)19/h1-2,5
    ,7-9,14-15H,3-4H2,(H,20,2
    1)(H,11,13,16)(H2,17,18,1
    9)/t5-,7-,8-,9-/m1/s1;
    PDEGDTTUBZXACY-ZOQUXTDFSA-N    		 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@
    H](O2)CO[P@](=O)(CP(=O)(O)O)O)O)O; C1=CN
    (C(=O)NC1=O)C2C(C(C(O2)COP(=O)(CP(=O)(O)
    O)O)O)O; O=P(O)(O)CP(=O)(O)OCC2OC(N1C(=O
    )NC(=O)C=C1)C(O)C2O; O[CH]1[CH](O)[CH](O
    [CH]1CO[P](O)(=O)C[P](O)(O)=O)N2C=CC(=O)
    NC2=O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO
    [P](O)(=O)C[P](O)(O)=O)N2C=CC(=O)NC2=O    		 5'-O-[(S)-HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]URIDINE
    5024
    44Q
    CHEMBL3614084
    ZINC000263620341    		 2 C20 H29 N9 O6 S2 InChI=1S/C20H29N9O6S2/c21
    -17-16-18(23-8-22-17)29(9
    -24-16)19-12(30)5-10(35-1
    9)6-25-37(33,34)28-14(31)
    4-2-1-3-13-15-11(7-36-13)
    26-20(32)27-15/h8-13,15,1
    9,25,30H,1-7H2,(H,28,31)(
    H2,21,22,23)(H2,26,27,32)
    /t10-,11-,12+,13-,15-,19+
    /m0/s1;
    CZQLNGUCLOAYQM-TVYLXWJSSA-N    		 O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)NCC5O
    C(n3c4ncnc(N)c4nc3)C(O)C5; c1nc(c2c(n1)n
    (cn2)C3C(CC(O3)CNS(=O)(=O)NC(=O)CCCCC4C5
    C(CS4)NC(=O)N5)O)N; Nc1ncnc2n(cnc12)[C@@
    H]3O[C@H](CN[S](=O)(=O)NC(=O)CCCC[C@@H]4
    SC[C@@H]5NC(=O)N[C@H]45)C[C@H]3O; Nc1ncn
    c2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)NC(=O)
    CCCC[CH]4SC[CH]5NC(=O)N[CH]45)C[CH]3O; c
    1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C[C@H](O3)
    CNS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](
    CS4)NC(=O)N5)O)N    		 3',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine
    5025
    44R
    CHEMBL3614063
    ZINC000263620503    		 2 C18 H27 N9 O5 S2 InChI=1S/C18H27N9O5S2/c19
    -16-15-17(21-8-20-16)27(9
    -22-15)10-32-6-5-23-34(30
    ,31)26-13(28)4-2-1-3-12-1
    4-11(7-33-12)24-18(29)25-
    14/h8-9,11-12,14,23H,1-7,
    10H2,(H,26,28)(H2,19,20,2
    1)(H2,24,25,29)/t11-,12-,
    14-/m0/s1;
    HEOBKFIXAMLSMW-OBJOEFQTSA-N    		 c1nc(c2c(n1)n(cn2)COCCNS(=O)(=O)NC(=O)CC
    CCC3C4C(CS3)NC(=O)N4)N; c1nc(c2c(n1)n(cn
    2)COCCNS(=O)(=O)NC(=O)CCCC[C@H]3[C@@H]4[
    C@H](CS3)NC(=O)N4)N; Nc1ncnc2n(COCCN[S](
    =O)(=O)NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N
    [C@H]34)cnc12; O=C1NC2C(SCC2N1)CCCCC(=O)
    NS(=O)(=O)NCCOCn3c4ncnc(N)c4nc3; Nc1ncnc
    2n(COCCN[S](=O)(=O)NC(=O)CCCC[CH]3SC[CH]
    4NC(=O)N[CH]34)cnc12    		 N-({2-[(6-amino-9H-purin-9-yl)methoxy]ethyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
    5026
    44S
    ZINC000263621282    		 2 C6 H13 O8 P InChI=1S/C6H13O8P/c7-3-1-
    5(9)14-6(3)4(8)2-13-15(10
    ,11)12/h3-9H,1-2H2,(H2,10
    ,11,12)/t3-,4-,5-,6-/m1/s
    1;
    YKPKUODDXPUHGL-KVTDHHQDSA-N    		 O[CH]1C[CH](O)[CH](O1)[CH](O)CO[P](O)(O)
    =O; O[C@H]1C[C@@H](O)[C@@H](O1)[C@H](O)C
    O[P](O)(O)=O; O=P(O)(O)OCC(O)C1OC(O)CC1O
    ; C1[C@H]([C@@H](O[C@H]1O)[C@@H](COP(=O)
    (O)O)O)O; C1C(C(OC1O)C(COP(=O)(O)O)O)O    		 2-deoxy-6-O-phosphono-beta-D-lyxo-hexofuranose;
    tagatose-6-phosphate, bound form;
    2-deoxy-6-O-phosphono-beta-D-lyxo-hexose;
    2-deoxy-6-O-phosphono-D-lyxo-hexose;
    2-deoxy-6-O-phosphono-lyxo-hexose
    5027
    44T    		 3 C23 H32 N6 O3 S InChI=1S/C23H32N6O3S/c1-2
    -15-5-8-26-12-16(15)11-25
    -7-3-4-10-33-13-18-19(30)
    20(31)23(32-18)29-9-6-17-
    21(24)27-14-28-22(17)29/h
    5-6,8-9,12,14,18-20,23,25
    ,30-31H,2-4,7,10-11,13H2,
    1H3,(H2,24,27,28)/t18-,19
    -,20-,23-/m1/s1;
    BAIOUYWLRAHGMQ-GLHSZLCASA-N    		 CCc1ccncc1CNCCCCSC[C@@H]2[C@H]([C@H]([C@
    @H](O2)n3ccc4c3ncnc4N)O)O; CCc1ccncc1CNC
    CCCSC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ccc
    4c(N)ncnc34; CCc1ccncc1CNCCCCSCC2C(C(C(O
    2)n3ccc4c3ncnc4N)O)O; CCc1ccncc1CNCCCCSC
    C1OC(n2ccc3c(N)ncnc32)C(O)C1O; CCc1ccncc
    1CNCCCCSC[CH]2O[CH]([CH](O)[CH]2O)n3ccc4
    c(N)ncnc34    		 7-[5-S-(4-{[(4-ethylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    5028
    44U
    CHEMBL490730
    DB07083
    ZINC000039115027    		 1 C23 H29 N3 O2 InChI=1S/C23H29N3O2/c1-2-
    15-25-22(27)19-14-9-16-26
    (19)23(28)21(24)20(17-10-
    5-3-6-11-17)18-12-7-4-8-1
    3-18/h3-8,10-13,19-21H,2,
    9,14-16,24H2,1H3,(H,25,27
    )/t19-,21+/m0/s1;
    HZKKJPDVZGOOPU-PZJWPPBQSA-N    		 CCCNC(=O)[CH]1CCCN1C(=O)[CH](N)C(c2ccccc
    2)c3ccccc3; CCCNC(=O)[C@@H]1CCCN1C(=O)[C
    @H](N)C(c2ccccc2)c3ccccc3; CCCNC(=O)[C@@
    H]1CCCN1C(=O)[C@@H](C(c2ccccc2)c3ccccc3)
    N; CCCNC(=O)C1CCCN1C(=O)C(C(c2ccccc2)c3c
    cccc3)N; O=C(NCCC)C3N(C(=O)C(N)C(c1ccccc
    1)c2ccccc2)CCC3    		 beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide
    5029
    44V
    ZINC000013508950    		 3 C7 H11 N5 O InChI=1S/C7H11N5O/c1-3-2-
    9-5-4(10-3)6(13)12-7(8)11
    -5/h3,10H,2H2,1H3,(H4,8,9
    ,11,12,13)/t3-/m0/s1;
    HWOZEJJVUCALGB-VKHMYHEASA-N    		 C[C@H]1CNC2=C(N1)C(=O)NC(=N2)N; CC1CNC2=
    C(N1)C(=O)NC(=N2)N; O=C1C2=C(N=C(N)N1)NC
    C(N2)C; C[CH]1CNC2=C(N1)C(=O)NC(=N2)N    		 (6S)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-one
    5030
    44W
    CHEMBL317940    		 1 C7 H9 N5 O InChI=1S/C7H9N5O/c1-3-2-9
    -5-4(10-3)6(13)12-7(8)11-
    5/h2H2,1H3,(H4,8,9,11,12,
    13);
    ZGSZMKMOKGLFHK-UHFFFAOYSA-N    		 O=C1C=2N=C(CNC=2N=C(N)N1)C; CC1=NC2=C(NC
    1)N=C(N)NC2=O; CC1=NC2=C(NC1)N=C(NC2=O)N    		 2-amino-6-methyl-7,8-dihydropteridin-4(3H)-one
    5031
    44X
    CHEMBL3414926    		 1 C24 H22 F N5 O3 InChI=1S/C24H22FN5O3/c1-1
    4-8-22(33-29-14)18-11-20(
    25)24-28-27-23(30(24)13-1
    8)15(2)16-4-5-21-17(9-16)
    10-19(12-26-21)32-7-6-31-
    3/h4-5,8-13,15H,6-7H2,1-3
    H3/t15-/m0/s1;
    SCRRRLBPWUHHER-HNNXBMFYSA-N    		 Cc1cc(on1)c2cc(c3nnc(n3c2)C(C)c4ccc5c(c4
    )cc(cn5)OCCOC)F; COCCOc1cnc2ccc(cc2c1)[C
    H](C)c3nnc4n3cc(cc4F)c5onc(C)c5; COCCOc1
    cnc2ccc(cc2c1)[C@H](C)c3nnc4n3cc(cc4F)c5
    onc(C)c5; Cc1cc(on1)c2cc(c3nnc(n3c2)[C@@
    H](C)c4ccc5c(c4)cc(cn5)OCCOC)F; Fc4cc(cn
    1c4nnc1C(c3cc2cc(OCCOC)cnc2cc3)C)c5onc(c
    5)C    		 6-{(1S)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-(2-methoxyethoxy)quinoline
    5032
    44Z
    ZINC000263621001    		 1 C31 H33 Cl N4 O5 InChI=1S/C31H33ClN4O5/c1-
    19(2)41-26-17-24(40-4)12-
    13-25(26)30-34-28(21-6-5-
    7-23(16-21)39-3)29(20-8-1
    0-22(32)11-9-20)36(30)31(
    38)35-15-14-33-27(37)18-3
    5/h5-13,16-17,19,28-29H,1
    4-15,18H2,1-4H3,(H,33,37)
    /t28-,29+/m0/s1;
    RVUCVIDTWCLQNQ-URLMMPGGSA-N    		 COc1cccc(c1)[CH]2N=C(N([CH]2c3ccc(Cl)cc3
    )C(=O)N4CCNC(=O)C4)c5ccc(OC)cc5OC(C)C; C
    C(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)C
    3)c4ccc(cc4)Cl)c5cccc(c5)OC)OC; CC(C)Oc1
    cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)
    C3)c4ccc(cc4)Cl)c5cccc(c5)OC)OC; COc1ccc
    c(c1)[C@@H]2N=C(N([C@@H]2c3ccc(Cl)cc3)C(
    =O)N4CCNC(=O)C4)c5ccc(OC)cc5OC(C)C    		 4-[[(4S,5R)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one
    5033
    450    		 0 C33 H38 N4 O3 InChI=1/C33H38N4O3/c34-27
    -15-7-13-25(17-27)21-36-2
    9(19-23-9-3-1-4-10-23)31(
    38)32(39)30(20-24-11-5-2-
    6-12-24)37(33(36)40)22-26
    -14-8-16-28(35)18-26/h1-1
    8,29-33,38-40H,19-22,34-3
    5H2/t29-,30-,31+,32+/m1/s
    1;
    XGWVVCFTECTRQS-ZRTHHSRSBJ    		 c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C
    (N2Cc3cccc(c3)N)O)Cc4cccc(c4)N)Cc5ccccc5
    )O)O; OC2C(N(Cc1cccc(N)c1)C(O)N(C(C2O)Cc
    3ccccc3)Cc4cccc(N)c4)Cc5ccccc5; c1ccc(cc
    1)CC2C(C(C(N(C(N2Cc3cccc(c3)N)O)Cc4cccc(
    c4)N)Cc5ccccc5)O)O; Nc1cccc(CN2[CH](O)N(
    Cc3cccc(N)c3)[CH](Cc4ccccc4)[CH](O)[CH](
    O)[CH]2Cc5ccccc5)c1; Nc1cccc(CN2[C@@H](O
    )N(Cc3cccc(N)c3)[C@H](Cc4ccccc4)[C@H](O)
    [C@@H](O)[C@H]2Cc5ccccc5)c1    		 {[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS([3-AMINO)PHENYL]METHYL-4,7-BIA(PHENYLMETHYL)-2H-1,3-DIAZEPINONE;
    DMP450
    5034
    451
    DB07084
    ZINC000004257041    		 1 C22 H27 N O7 InChI=1S/C22H27NO7/c1-17(
    24)23-18-6-7-21-22(16-18)
    30-15-11-26-9-13-28-20-5-
    3-2-4-19(20)27-12-8-25-10
    -14-29-21/h2-7,16H,8-15H2
    ,1H3,(H,23,24);
    YHKGWOJTUMJPNW-UHFFFAOYSA-N    		 O=C(Nc2ccc1OCCOCCOc3ccccc3OCCOCCOc1c2)C;
    CC(=O)Nc1ccc2c(c1)OCCOCCOc3ccccc3OCCOCC
    O2; CC(=O)Nc1ccc2OCCOCCOc3ccccc3OCCOCCOc
    2c1    		 N-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)acetamide;
    N-(Dibenzo-18-crown-6-ether)-acetamide
    5035
    452
    CHEMBL227745
    DB07085
    ZINC000028644885    		 2 C17 H14 Cl F N2 O4 InChI=1S/C17H14ClFN2O4/c1
    -9(22)11-6-13(19)12(18)7-
    15(11)20-8-16(23)21-14-5-
    3-2-4-10(14)17(24)25/h2-7
    ,20H,8H2,1H3,(H,21,23)(H,
    24,25);
    LBMZLHCAPBBOFS-UHFFFAOYSA-N    		 CC(=O)c1cc(F)c(Cl)cc1NCC(=O)Nc2ccccc2C(O
    )=O; Fc1cc(C(=O)C)c(cc1Cl)NCC(=O)Nc2cccc
    c2C(=O)O; CC(=O)c1cc(c(cc1NCC(=O)Nc2cccc
    c2C(=O)O)Cl)F    		 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID
    5036
    453    		 2 C26 H22 F N7 O3 InChI=1S/C26H22FN7O3/c1-1
    4-22(25(36)32-17-6-8-21-1
    6(10-17)12-30-34-21)23(33
    -26(37)31-14)15-5-7-20(27
    )19(11-15)24(35)29-13-18-
    4-2-3-9-28-18/h2-12,23H,1
    3H2,1H3,(H,29,35)(H,30,34
    )(H,32,36)(H2,31,33,37)/t
    23-/m0/s1;
    BLMBNKDQXGINRE-QHCPKHFHSA-N    		 Fc2ccc(cc2C(=O)NCc1ncccc1)C5NC(=O)NC(=C5
    C(=O)Nc3cc4c(cc3)nnc4)C; CC1=C(C(NC(=O)N
    1)c2ccc(c(c2)C(=O)NCc3ccccn3)F)C(=O)Nc4c
    cc5c(c4)cn[nH]5; CC1=C([CH](NC(=O)N1)c2c
    cc(F)c(c2)C(=O)NCc3ccccn3)C(=O)Nc4ccc5[n
    H]ncc5c4; CC1=C([C@@H](NC(=O)N1)c2ccc(F)
    c(c2)C(=O)NCc3ccccn3)C(=O)Nc4ccc5[nH]ncc
    5c4; CC1=C([C@@H](NC(=O)N1)c2ccc(c(c2)C(
    =O)NCc3ccccn3)F)C(=O)Nc4ccc5c(c4)cn[nH]5    		 (4S)-4-{4-fluoro-3-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
    5037
    454
    CHEMBL582044
    ZINC000034657615    		 1 C18 H18 N4 InChI=1S/C18H18N4/c19-17-
    21-18(14-8-3-1-4-9-14,15-
    10-5-2-6-11-15)16-20-12-7
    -13-22(16)17/h1-6,8-11H,7
    ,12-13H2,(H2,19,21);
    UFWSJOVQEPTPNE-UHFFFAOYSA-N    		 NC1=NC(c2ccccc2)(c3ccccc3)C4=NCCCN14; N2
    =C(N)N1C(=NCCC1)C2(c3ccccc3)c4ccccc4; c1
    ccc(cc1)C2(C3=NCCCN3C(=N2)N)c4ccccc4    		 8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
    5038
    455
    CHEMBL1221627
    ZINC000058592887    		 1 C23 H21 Cl F N5 O5 S InChI=1S/C23H21ClFN5O5S/c
    24-14-4-6-15(7-5-14)27-22
    (32)17-12-29(36(26,34)35)
    13-18(17)23(33)28-20-9-8-
    16(11-19(20)25)30-10-2-1-
    3-21(30)31/h1-11,17-18H,1
    2-13H2,(H,27,32)(H,28,33)
    (H2,26,34,35)/t17-,18-/m0
    /s1;
    GYWPDZGVFZEVMA-ROUUACIJSA-N    		 c1cc(ccc1NC(=O)C2CN(CC2C(=O)Nc3ccc(cc3F)
    N4C=CC=CC4=O)S(=O)(=O)N)Cl; N[S](=O)(=O)
    N1C[CH]([CH](C1)C(=O)Nc2ccc(cc2F)N3C=CC=
    CC3=O)C(=O)Nc4ccc(Cl)cc4; O=C(Nc2ccc(N1C
    =CC=CC1=O)cc2F)C4C(C(=O)Nc3ccc(Cl)cc3)CN
    (S(=O)(=O)N)C4; N[S](=O)(=O)N1C[C@@H]([C
    @H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=
    O)Nc4ccc(Cl)cc4; c1cc(ccc1NC(=O)[C@H]2C[
    N@@](C[C@@H]2C(=O)Nc3ccc(cc3F)N4C=CC=CC4
    =O)S(=O)(=O)N)Cl    		 (3R,4R)-1-SULFAMOYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}
    5039
    456
    CHEMBL3586670
    ZINC000068245414    		 1 C13 H15 N5 O2 S InChI=1S/C13H15N5O2S/c1-8
    (19)15-13-16-9-3-4-18(7-1
    0(9)21-13)11-5-14-6-12(17
    -11)20-2/h5-6H,3-4,7H2,1-
    2H3,(H,15,16,19);
    YGHXBCAMJWBJDS-UHFFFAOYSA-N    		 CC(=O)Nc1nc2c(s1)CN(CC2)c3cncc(n3)OC; O=
    C(Nc1nc3c(s1)CN(c2nc(OC)cnc2)CC3)C; COc1
    cncc(n1)N2CCc3nc(NC(C)=O)sc3C2    		 N-[5-(6-methoxypyrazin-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
    5040
    458
    CHEMBL193676
    DB07086
    ZINC000013643322    		 2 C16 H20 O3 InChI=1S/C16H20O3/c1-11-6
    -7-16(9-17)8-14(11)15(19-
    10-16)12-2-4-13(18)5-3-12
    /h2-6,14-15,17-18H,7-10H2
    ,1H3/t14-,15+,16-/m0/s1;
    XXIFNRNIQJKFLP-XHSDSOJGSA-N    		 CC1=CC[C@]2(C[C@@H]1[C@H](OC2)c3ccc(cc3)
    O)CO; CC1=CC[C@]2(CO)CO[C@@H]([C@H]1C2)c
    3ccc(O)cc3; CC1=CCC2(CC1C(OC2)c3ccc(cc3)
    O)CO; Oc1ccc(cc1)C2OCC3(CC=C(C2C3)C)CO;
    CC1=CC[C]2(CO)CO[CH]([CH]1C2)c3ccc(O)cc3    		 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-8-METHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
    5041
    459
    DB07087
    ZINC000036773869    		 2 C17 H24 O3 InChI=1S/C17H24O3/c1-11-7
    -8-17(9-18)10-20-16(15(11
    )12(17)2)13-3-5-14(19)6-4
    -13/h3-6,11-12,15-16,18-1
    9H,7-10H2,1-2H3/t11-,12+,
    15+,16+,17-/m0/s1;
    YMSZEVAWRFDVQX-GHVWTTSJSA-N    		 C[CH]1CC[C]2(CO)CO[CH]([CH]1[CH]2C)c3ccc
    (O)cc3; CC1CCC2(COC(C1C2C)c3ccc(cc3)O)CO
    ; Oc1ccc(cc1)C2OCC3(CCC(C2C3C)C)CO; CC1C
    C[C@@]2(CO[C@@H]([C@H]1[C@H]2C)c3ccc(cc3
    )O)CO; C[C@H]1CC[C@]2(CO)CO[C@@H]([C@H]1
    [C@H]2C)c3ccc(O)cc3    		 4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
    5042
    45A
    DB02798
    ZINC000003914599    		 1 C11 H16 N5 O6 P InChI=1S/C11H16N5O6P/c1-2
    3(19,20)21-2-5-7(17)8(18)
    11(22-5)16-4-15-6-9(12)13
    -3-14-10(6)16/h3-5,7-8,11
    ,17-18H,2H2,1H3,(H,19,20)
    (H2,12,13,14)/t5-,7-,8-,1
    1-/m1/s1;
    PXSSQXBLDTZHLF-IOSLPCCCSA-N    		 O=P(O)(OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C
    ; CP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O
    1)n2cnc3c2ncnc3N)O)O; C[P](O)(=O)OC[C@H]
    1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc2
    3; C[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O
    )n2cnc3c(N)ncnc23; CP(=O)(O)OCC1C(C(C(O1
    )n2cnc3c2ncnc3N)O)O    		 5'-O-[(S)-hydroxy(methyl)phosphoryl]adenosine
    5043
    45B
    CHEMBL508307
    ZINC000039280116    		 3 C31 H29 Cl F N7 O3 InChI=1S/C31H29ClFN7O3/c1
    -20(41)39-14-16-40(17-15-
    39)28(42)18-21-6-10-24(11
    -7-21)36-31-34-19-26(33)2
    9(38-31)35-23-12-8-22(9-1
    3-23)30(43)37-27-5-3-2-4-
    25(27)32/h2-13,19H,14-18H
    2,1H3,(H,37,43)(H2,34,35,
    36,38);
    GAAHSFKFIMENOG-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)C(=O)Cc2ccc(Nc3ncc(F)c(N
    c4ccc(cc4)C(=O)Nc5ccccc5Cl)n3)cc2; CC(=O
    )N1CCN(CC1)C(=O)Cc2ccc(cc2)Nc3ncc(c(n3)N
    c4ccc(cc4)C(=O)Nc5ccccc5Cl)F; O=C(N5CCN(
    C(=O)Cc4ccc(Nc3nc(Nc2ccc(C(=O)Nc1ccccc1C
    l)cc2)c(F)cn3)cc4)CC5)C    		 4-{[2-({4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]phenyl}amino)-5-fluoropyrimidin-4-yl]amino}-N-(2-chlorophenyl)benzamide
    5044
    45C
    CHEMBL1230231
    ZINC000000028147    		 1 C6 H4 Cl2 O2 InChI=1S/C6H4Cl2O2/c7-3-1
    -5(9)6(10)2-4(3)8/h1-2,9-
    10H;
    ACCHWUWBKYGKNM-UHFFFAOYSA-N    		 Oc1cc(Cl)c(Cl)cc1O; Clc1cc(O)c(O)cc1Cl;
    c1c(c(cc(c1Cl)Cl)O)O    		 4,5-dichlorobenzene-1,2-diol
    5045
    45D
    CHEMBL1329004
    ZINC000017653971    		 46 C40 H52 O2 InChI=1S/C40H52O2/c1-29(1
    7-13-19-31(3)21-23-35-33(
    5)37(41)25-27-39(35,7)8)1
    5-11-12-16-30(2)18-14-20-
    32(4)22-24-36-34(6)38(42)
    26-28-40(36,9)10/h11-24H,
    25-28H2,1-10H3/b12-11+,17
    -13+,18-14+,23-21+,24-22+
    ,29-15+,30-16+,31-19+,32-
    20+;
    FDSDTBUPSURDBL-DKLMTRRASA-N    		 CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CC
    C1(C)C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C;
    CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)
    C(=O)CCC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)C(=
    O)CCC2(C)C; CC1=C(C(CCC1=O)(C)C)/C=C/C(=
    C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(
    =O)CCC2(C)C)C)\C)\C)/C)/C; O=C2C(=C(\C=C
    \C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=
    C(C(=O)CCC1(C)C)C)C)C)C)C)C(C)(C)CC2)C;
    CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C
    (C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C    		 beta,beta-carotene-4,4'-dione;
    Isomer of Canthaxanthin
    5046
    45E
    CHEMBL3827954
    ZINC000000779542    		 8 C22 H26 N2 O5 InChI=1S/C22H26N2O5/c1-16
    -6-4-7-17(14-16)29-15-20(
    25)23-10-12-24(13-11-23)2
    2(26)18-8-5-9-19(27-2)21(
    18)28-3/h4-9,14H,10-13,15
    H2,1-3H3;
    LUMCNRKHZRYQOV-UHFFFAOYSA-N    		 Cc1cccc(c1)OCC(=O)N2CCN(CC2)C(=O)c3cccc(
    c3OC)OC; COc1cccc(C(=O)N2CCN(CC2)C(=O)CO
    c3cccc(C)c3)c1OC; O=C(N2CCN(C(=O)c1cccc(
    OC)c1OC)CC2)COc3cc(ccc3)C    		 1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
    5047
    45F    		 0 C8 H11 N O3 InChI=1S/C8H11NO3/c1-2-3-
    12-6-4-7(8(10)11)9-5-6/h1
    ,6-7,9H,3-5H2,(H,10,11)/t
    6-,7-/m0/s1;
    ZXFXGGZFTHVWKF-BQBZGAKWSA-N    		 C#CCOC1CC(NC1)C(=O)O; C#CCO[C@H]1C[C@H](
    NC1)C(=O)O; OC(=O)[CH]1C[CH](CN1)OCC#C;
    OC(=O)[C@@H]1C[C@@H](CN1)OCC#C; O=C(O)C1
    NCC(OCC#C)C1    		 (4S)-4-(prop-2-yn-1-yloxy)-L-proline
    5048
    45H    		 0 C40 H52 O2 InChI=1S/C40H52O2/c1-29(1
    7-13-19-31(3)21-23-35-33(
    5)37(41)25-27-39(35,7)8)1
    5-11-12-16-30(2)18-14-20-
    32(4)22-24-36-34(6)38(42)
    26-28-40(36,9)10/h11-24H,
    25-28H2,1-10H3/b12-11+,17
    -13+,18-14+,23-21+,24-22+
    ,29-15+,30-16+,31-19+,32-
    20+;
    FDSDTBUPSURDBL-DKLMTRRASA-N    		 CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CC
    C1(C)C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C;
    CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)
    C(=O)CCC1(C)C)\C=C\C=C(C)\C=C\C2=C(C)C(=
    O)CCC2(C)C; CC1=C(C(CCC1=O)(C)C)/C=C/C(=
    C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(
    =O)CCC2(C)C)C)\C)\C)/C)/C; O=C1CCC(C)(C(
    =C1C)[C@H]=[C@H]C(C)=[C@H][C@H]=[C@H]C(=
    [C@H]\C=C\C=C(\C=C\C=C(\C=C\C=2C(C)(CCC(
    =O)C=2C)C)C)C)C)C; CC1=C(C(CCC1=O)(C)C)C
    =CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C
    (=O)CCC2(C)C)C)C)C    		 beta,beta-carotene-4,4'-dione;
    Isomer of Canthaxanthin
    5049
    45I
    ZINC000230839195    		 1 C15 H16 N2 O6 S2 InChI=1S/C15H16N2O6S2/c16
    -24(20,21)12-6-7-13(15(18
    )19)14(10-12)25(22,23)17-
    9-8-11-4-2-1-3-5-11/h1-7,
    10,17H,8-9H2,(H,18,19)(H2
    ,16,20,21);
    UPBRYTJLOYELEW-UHFFFAOYSA-N    		 c1ccc(cc1)CCNS(=O)(=O)c2cc(ccc2C(=O)O)S(
    =O)(=O)N; N[S](=O)(=O)c1ccc(C(O)=O)c(c1)
    [S](=O)(=O)NCCc2ccccc2    		 2-[(2-PHENYLETHYL)SULFAMOYL]-4-SULFAMOYLBENZOIC ACID
    5050
    45J
    ZINC000196084237    		 1 C6 H6 B Cl N2 O S InChI=1S/C6H6BClN2OS/c1-1
    0-7(11)5-4(2-3-12-5)6(8)9
    -10/h2-3,11H,1H3;
    UKYMGRYWPUJEOD-UHFFFAOYSA-N    		 B1(c2c(ccs2)C(=NN1C)Cl)O; ClC1=NN(B(O)c2
    sccc12)C; CN1N=C(Cl)c2ccsc2B1O    		 4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)-ol
    5051
    45K
    CHEMBL391229
    ZINC000012354992    		 1 C18 H13 N3 O3 S2 InChI=1S/C18H13N3O3S2/c22
    -18-13(16-14(21-18)3-4-15
    -17(16)25-9-20-15)6-19-12
    -2-1-10-7-26(23,24)8-11(1
    0)5-12/h1-6,9,19H,7-8H2,(
    H,21,22)/b13-6-;
    DOXLZSAKRJWFJV-MLPAPPSSSA-N    		 c1cc2c(cc1NC=C3c4c(ccc5c4scn5)NC3=O)CS(=
    O)(=O)C2; O=C\1Nc2ccc3ncsc3c2C\1=C/Nc4cc
    c5C[S](=O)(=O)Cc5c4; c1cc2c(cc1N/C=C\3/c
    4c(ccc5c4scn5)NC3=O)CS(=O)(=O)C2; O=C1Nc
    2ccc3ncsc3c2C1=CNc4ccc5C[S](=O)(=O)Cc5c4
    ; O=S2(=O)Cc1cc(ccc1C2)N\C=C3/C(=O)Nc5c3
    c4scnc4cc5    		 (8Z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)amino]methylidene}-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one
    5052
    45L
    ZINC000000280882    		 3 C8 H10 N2 O InChI=1S/C8H10N2O/c1-6-3-
    2-4-7(5-6)8(11)10-9/h2-5H
    ,9H2,1H3,(H,10,11);
    XFNNAMBYJSQXKF-UHFFFAOYSA-N    		 O=C(NN)c1cccc(c1)C; Cc1cccc(c1)C(=O)NN 3-methylbenzohydrazide
    5053
    45M
    CHEMBL1373440
    ZINC000004070898    		 1 C11 H12 Br N3 O InChI=1S/C11H12BrN3O/c12-
    9-5-3-8(4-6-9)11(16)15-14
    -10-2-1-7-13-10/h3-6H,1-2
    ,7H2,(H,13,14)(H,15,16);
    QKAHAXIACNFPOK-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)NNC2=NCCC2)Br; O=C(NNC1=NC
    CC1)c2ccc(Br)cc2; Brc1ccc(cc1)C(=O)NNC2=
    NCCC2    		 4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide
    5054
    45N
    ZINC000004204868    		 3 C13 H17 N O2 InChI=1S/C13H17NO2/c1-2-4
    -11(3-1)14-8-10-5-6-12-13
    (7-10)16-9-15-12/h5-7,11,
    14H,1-4,8-9H2;
    LOYZMUZNAPZSOX-UHFFFAOYSA-N    		 c1cc2c(cc1CNC3CCCC3)OCO2; C1CCC(C1)NCc2c
    cc3OCOc3c2; O1c2ccc(cc2OC1)CNC3CCCC3    		 N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine
    5055
    45O
    ZINC000014245112    		 1 C13 H24 N6 InChI=1S/C13H24N6/c1-9-5-
    10(2)7-19(6-9)8-11-15-12(
    14)17-13(16-11)18(3)4/h9-
    10H,5-8H2,1-4H3,(H2,14,15
    ,16,17)/t9-,10+;
    XCUJQKCZUHQRMB-AOOOYVTPSA-N    		 C[C@@H]1C[C@@H](CN(C1)Cc2nc(nc(n2)N(C)C)
    N)C; C[CH]1C[CH](C)CN(C1)Cc2nc(N)nc(n2)N
    (C)C; C[C@H]1C[C@@H](C)CN(C1)Cc2nc(N)nc(
    n2)N(C)C; CC1CC(CN(C1)Cc2nc(nc(n2)N(C)C)
    N)C; n1c(nc(nc1N(C)C)N)CN2CC(CC(C2)C)C    		 6-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-N,N-dimethyl-1,3,5-triazine-2,4-diamine
    5056
    45P
    CHEMBL44803
    DB03571
    ZINC000013559919    		 1 C18 H13 Cl2 N7 O2 InChI=1S/C18H13Cl2N7O2/c1
    9-11-4-9(5-12(20)7-11)8-2
    2-16(28)10-2-1-3-13(6-10)
    27-25-14-15(26-27)23-18(2
    1)24-17(14)29/h1-7H,8H2,(
    H,22,28)(H3,21,23,24,26,2
    9);
    JMQTXEWNXSPEKX-UHFFFAOYSA-N    		 c1cc(cc(c1)n2nc3c(n2)nc(nc3O)N)C(=O)NCc4
    cc(cc(c4)Cl)Cl; Nc1nc(O)c2nn(nc2n1)c3ccc
    c(c3)C(=O)NCc4cc(Cl)cc(Cl)c4; Clc1cc(cc(
    Cl)c1)CNC(=O)c2cc(ccc2)n3nc4nc(nc(O)c4n3
    )N    		 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-(3,5-DICHLOROBENZYL)-BENZAMIDE
    5057
    45Q
    CHEMBL3809012
    ZINC000584904640    		 1 C23 H28 N6 O InChI=1S/C23H28N6O/c1-16-
    13-19(7-8-20(16)24)21-14-
    22(27-26-21)25-23(30)18-5
    -3-17(4-6-18)15-29-11-9-2
    8(2)10-12-29/h3-8,13-14H,
    9-12,15,24H2,1-2H3,(H2,25
    ,26,27,30);
    BUBLMWQDUODHGD-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3[nH]nc(c3)
    c4ccc(N)c(C)c4; Cc1cc(ccc1N)c2cc([nH]n2)
    NC(=O)c3ccc(cc3)CN4CCN(CC4)C; c2(nnc(c1c
    c(c(N)cc1)C)c2)NC(c3ccc(cc3)CN4CCN(CC4)C
    )=O    		 N-[3-(4-amino-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
    5058
    45R    		 5 C21 H23 N4 O2 InChI=1S/C21H22N4O2/c1-27
    -20-11-15(17-12-23-24-13-
    17)3-5-19(20)21(26)25-18-
    4-2-14-6-8-22-9-7-16(14)1
    0-18/h2-5,10-13,22H,6-9H2
    ,1H3,(H,23,24)(H,25,26)/p
    +1;
    GMZCYCKIXQZORP-UHFFFAOYSA-O    		 COc1cc(ccc1C(=O)Nc2ccc3c(c2)CC[NH2+]CC3)
    c4c[nH]nc4; COc1cc(ccc1C(=O)Nc2ccc3CC[NH
    2+]CCc3c2)c4c[nH]nc4; O=C(c2c(OC)cc(c1cn
    nc1)cc2)Nc3cc4c(cc3)CC[NH2+]CC4    		 7-{[2-methoxy-4-(1H-pyrazol-4-yl)benzoyl]amino}-2,3,4,5-tetrahydro-1H-3-benzazepinium
    5059
    45S
    ZINC000230585695    		 1 C19 H23 Cl N4 O2 InChI=1S/C19H23ClN4O2/c1-
    12-4-7-16(23-12)19(26)24-
    8-2-3-17(24)18(25)22-11-1
    4-9-15(20)6-5-13(14)10-21
    /h4-7,9,17,23H,2-3,8,10-1
    1,21H2,1H3,(H,22,25)/t17-
    /m0/s1;
    BBKKBBGFERPRGT-KRWDZBQOSA-N    		 Cc1[nH]c(cc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(
    Cl)ccc3CN; Cc1ccc([nH]1)C(=O)N2CCCC2C(=O
    )NCc3cc(ccc3CN)Cl; Cc1ccc([nH]1)C(=O)N2C
    CC[C@H]2C(=O)NCc3cc(ccc3CN)Cl; Cc1[nH]c(
    cc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3C
    N; C(c1ccc(C)n1)(=O)N2C(CCC2)C(=O)NCc3c(
    ccc(Cl)c3)CN    		 N-[2-(aminomethyl)-5-chlorobenzyl]-1-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-L-prolinamide
    5060
    45T
    ZINC000095582835    		 12 C12 H21 N5 O9 P2 InChI=1S/C12H21N5O9P2/c13
    -12-15-10-9(11(18)16-12)1
    4-7-17(10)5-8(26-2-4-28(2
    2,23)24)6-25-1-3-27(19,20
    )21/h7-8H,1-6H2,(H2,19,20
    ,21)(H2,22,23,24)(H3,13,1
    5,16,18)/t8-/m0/s1;
    KFMQQVHVLQIQPE-QMMMGPOBSA-N    		 c1nc2c(n1CC(COCCP(=O)(O)O)OCCP(=O)(O)O)N
    =C(NC2=O)N; O=P(O)(O)CCOCC(Cn2c1N=C(N)NC
    (c1nc2)=O)OCCP(O)(O)=O; c1nc2c(n1C[C@@H]
    (COCCP(=O)(O)O)OCCP(=O)(O)O)N=C(NC2=O)N;
    NC1=Nc2n(C[CH](COCC[P](O)(O)=O)OCC[P](O
    )(O)=O)cnc2C(=O)N1; NC1=Nc2n(C[C@@H](COC
    C[P](O)(O)=O)OCC[P](O)(O)=O)cnc2C(=O)N1    		 {[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)
    5061
    45U
    DB07088
    ZINC000039019414    		 2 C20 H28 N4 O3 InChI=1S/C20H28N4O3/c21-1
    9(22)15-9-7-14(8-10-15)12
    -23-20(26)17-6-3-11-24(17
    )18(25)13-27-16-4-1-2-5-1
    6/h7-10,16-17H,1-6,11-13H
    2,(H3,21,22)(H,23,26)/t17
    -/m0/s1;
    ZWXWAYUCJVQHOR-KRWDZBQOSA-N    		 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(
    =O)COC3CCCC3)\N; NC(=N)c1ccc(CNC(=O)[C@@
    H]2CCCN2C(=O)COC3CCCC3)cc1; NC(=N)c1ccc(
    CNC(=O)[CH]2CCCN2C(=O)COC3CCCC3)cc1; O=C
    (NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)COC2CCC
    C2)CCC3; c1cc(ccc1CNC(=O)C2CCCN2C(=O)COC
    3CCCC3)C(=N)N    		 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide
    5062
    45V    		 1 C15 H18 N2 O2 InChI=1S/C15H18N2O2/c1-11
    (18)17-9-8-12-6-4-5-7-13(
    12)14(17)10-15(19)16(2)3/
    h4-9,14H,10H2,1-3H3/t14-/
    m0/s1;
    FYMMJTVLNAKHEX-AWEZNQCLSA-N    		 CN(C)C(=O)C[CH]1N(C=Cc2ccccc12)C(C)=O; C
    C(=O)N1C=Cc2ccccc2C1CC(=O)N(C)C; CC(=O)N
    1C=Cc2ccccc2[C@@H]1CC(=O)N(C)C; CN(C)C(=
    O)C[C@@H]1N(C=Cc2ccccc12)C(C)=O; O=C(N(C
    )C)CC1c2ccccc2C=CN1C(=O)C    		 2-[(1S)-2-acetyl-1,2-dihydroisoquinolin-1-yl]-N,N-dimethylacetamide
    5063
    45W
    ZINC000263621042    		 0 C7 H9 N O3 InChI=1S/C7H9NO3/c1-2-11-
    5-3-6(7(9)10)8-4-5/h1,5-6
    ,8H,3-4H2,(H,9,10)/t5-,6+
    /m0/s1;
    SJLMKEOAQSEVOM-NTSWFWBYSA-N    		 C#CO[C@H]1C[C@@H](NC1)C(=O)O; OC(=O)[C@H
    ]1C[C@@H](CN1)OC#C; O=C(O)C1NCC(OC#C)C1;
    C#COC1CC(NC1)C(=O)O; OC(=O)[CH]1C[CH](C
    N1)OC#C    		 (4S)-4-(ethynyloxy)-D-proline
    5064
    45X
    CHEMBL1256004
    ZINC000000403368    		 1 C7 H10 N2 InChI=1S/C7H10N2/c8-4-3-7
    -2-1-5-9-6-7/h1-2,5-6H,3-
    4,8H2;
    NAHHNSMHYCLMON-UHFFFAOYSA-N    		 c1cc(cnc1)CCN; NCCc1cccnc1; n1cccc(c1)CC
    N    		 2-(pyridin-3-yl)ethanamine
    5065
    45Y
    ZINC000003888145    		 2 C8 H9 F N2 O InChI=1S/C8H9FN2O/c9-7-3-
    1-6(2-4-7)5-8(12)11-10/h1
    -4H,5,10H2,(H,11,12);
    PFBNINAURUGQRR-UHFFFAOYSA-N    		 c1cc(ccc1CC(=O)NN)F; NNC(=O)Cc1ccc(F)cc1
    ; Fc1ccc(cc1)CC(=O)NN    		 2-(4-fluorophenyl)acetohydrazide
    5066
    45Z
    ZINC000230570770    		 1 C20 H9 F N4 O6 InChI=1S/C20H9FN4O6/c21-1
    4-1-4-19(30-17-5-2-15(24(
    26)27)7-12(17)10-22)20(9-
    14)31-18-6-3-16(25(28)29)
    8-13(18)11-23/h1-9H;
    QHKCESVLSJWHFS-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc(Oc2ccc(F)cc2Oc3ccc(cc3
    C#N)[N+]([O-])=O)c(c1)C#N; c1cc(c(cc1[N+
    ](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N
    +](=O)[O-])F; [O-][N+](=O)c3ccc(Oc2ccc(F
    )cc2Oc1c(C#N)cc([N+]([O-])=O)cc1)c(C#N)c
    3    		 2,2'-[(4-fluorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)
    5067
    460
    DB04434
    ZINC000012504353    		 1 C17 H15 N5 InChI=1S/C17H15N5/c1-11-4
    -2-5-16(20-11)17-12(10-19
    -22-17)13-7-8-14-15(21-13
    )6-3-9-18-14/h2-9,19,22H,
    10H2,1H3;
    YRBHUKMLAGQYHS-UHFFFAOYSA-N    		 Cc1cccc(n1)C2=C(CNN2)c3ccc4c(n3)cccn4; C
    c1cccc(n1)C2=C(CNN2)c3ccc4ncccc4n3; n1c(
    cccc1C4=C(c3nc2c(nccc2)cc3)CNN4)C    		 2-[5-(6-METHYLPYRIDIN-2-YL)-2,3-DIHYDRO-1H-PYRAZOL-4-YL]-1,5-NAPHTHYRIDINE;
    NAPHTHYRIDINE INHIBITOR
    5068
    461
    CHEMBL593584
    ZINC000038336010    		 1 C20 H23 Cl F N3 O3 S2 InChI=1S/C20H23ClFN3O3S2/
    c1-13(24(2)3)14-4-6-18(16
    (22)12-14)25-10-8-17(20(2
    5)26)23-30(27,28)11-9-15-
    5-7-19(21)29-15/h4-7,9,11
    -13,17,23H,8,10H2,1-3H3/b
    11-9+/t13-,17+/m1/s1;
    AFDHTIFDRFSZDA-IUJLQVPDSA-N    		 CC(c1ccc(c(c1)F)N2CCC(C2=O)NS(=O)(=O)C=C
    c3ccc(s3)Cl)N(C)C; C[C@H](c1ccc(c(c1)F)N
    2CC[C@@H](C2=O)NS(=O)(=O)\C=C\c3ccc(s3)C
    l)N(C)C; C[C@@H](N(C)C)c1ccc(N2CC[C@H](N
    [S](=O)(=O)/C=C/c3sc(Cl)cc3)C2=O)c(F)c1;
    C[CH](N(C)C)c1ccc(N2CC[CH](N[S](=O)(=O)
    C=Cc3sc(Cl)cc3)C2=O)c(F)c1; Clc3sc(/C=C/
    S(=O)(=O)NC2C(=O)N(c1ccc(cc1F)C(N(C)C)C)
    CC2)cc3    		 (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1R)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE
    5069
    462
    CHEMBL391087
    DB07089
    ZINC000028826084    		 1 C22 H22 Cl N3 O2 S InChI=1S/C22H22ClN3O2S/c1
    -2-11-28-15-9-7-14(8-10-1
    5)18-13-29-21(16-5-3-4-6-
    19(16)23)17(18)12-20(27)2
    6-22(24)25/h3-10,13H,2,11
    -12H2,1H3,(H4,24,25,26,27
    );
    VZSMTBLDWPKVRW-UHFFFAOYSA-N    		 [H]N=C(N)NC(=O)Cc1c(csc1c2ccccc2Cl)c3ccc
    (cc3)OCCC; [H]/N=C(\N)/NC(=O)Cc1c(csc1c2
    ccccc2Cl)c3ccc(cc3)OCCC; CCCOc1ccc(cc1)c
    2csc(c2CC(=O)NC(N)=N)c3ccccc3Cl; Clc3ccc
    cc3c2scc(c1ccc(OCCC)cc1)c2CC(=O)NC(=[N@H
    ])N    		 N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide
    5070
    463
    ZINC000000153951    		 5 C9 H12 N2 O InChI=1S/C9H12N2O/c1-7(12
    )11-9-4-2-3-8(5-9)6-10/h2
    -5H,6,10H2,1H3,(H,11,12);
    JLFWORHZSACMOG-UHFFFAOYSA-N    		 CC(=O)Nc1cccc(CN)c1; CC(=O)Nc1cccc(c1)CN
    ; O=C(Nc1cc(ccc1)CN)C    		 N-[3-(aminomethyl)phenyl]acetamide
    5071
    464
    ZINC000016052366    		 1 C28 H30 N6 O3 InChI=1S/C28H30N6O3/c29-2
    8(37)32-21-7-8-25-23(15-2
    1)24(27(36)33-25)16-22-14
    -20(17-31-22)18-5-4-6-19(
    13-18)26(35)30-9-12-34-10
    -2-1-3-11-34/h4-8,13-15,1
    7,31H,1-3,9-12,16H2,(H,30
    ,35)(H3,29,32,37);
    PWZOBKJHPWISGC-UHFFFAOYSA-N    		 O=C(N)NC=1C=CC2=NC(=O)C(=C2C=1)Cc3cc(cn3
    )c4cccc(c4)C(=O)NCCN5CCCCC5; c1cc(cc(c1)
    C(=O)NCCN2CCCCC2)c3cc([nH]c3)CC4=C5C=C(C
    =CC5=NC4=O)NC(=O)N; NC(=O)NC1=CC2=C(Cc3[
    nH]cc(c3)c4cccc(c4)C(=O)NCCN5CCCCC5)C(=O
    )N=C2C=C1    		 3-[5-({5-[(AMINOCARBONYL)AMINO]-2-OXO-2H-INDOL-3-YL}METHYL)-1H-PYRROL-3-YL]-N-(2-PIPERIDIN-1-YLETHYL)BENZAMIDE
    5072
    465
    ZINC000095921278    		 4 C13 H10 Cl N5 O2 InChI=1S/C13H10ClN5O2/c1-
    17-10-7(14)8(15)11-6-4(13
    (21)19(11)2)3-5(12(16)20)
    18-9(6)10/h3H,1,15H2,2H3,
    (H2,16,20);
    IRLASAQBVTZKMT-UHFFFAOYSA-N    		 Clc3c(\N=C)c1nc(cc2C(=O)N(c(c12)c3N)C)C(
    =O)N; CN1c2c3c(cc(nc3c(c(c2N)Cl)N=C)C(=O
    )N)C1=O; CN1C(=O)c2cc(nc3c(N=C)c(Cl)c(N)
    c1c23)C(N)=O    		 8-amino-7-chloro-1-methyl-6-(methylideneamino)-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide
    5073
    466
    CHEMBL5088013    		 2 C22 H19 N3 O2 InChI=1S/C22H19N3O2/c1-2-
    27-18-10-6-9-16(13-18)17-
    11-12-19-20(14-17)24-25-2
    1(19)23-22(26)15-7-4-3-5-
    8-15/h3-14H,2H2,1H3,(H2,2
    3,24,25,26);
    QKJLYUUEYRTLCL-UHFFFAOYSA-N    		 CCOc1cccc(c1)c2ccc3c(c2)[nH]nc3NC(=O)c4c
    cccc4; CCOc1cccc(c1)c2ccc3c([nH]nc3NC(=O
    )c4ccccc4)c2    		 N-[6-(3-ethoxyphenyl)-1H-indazol-3-yl]benzamide
    5074
    467
    ZINC000137769605    		 1 C17 H15 Cl F4 N6 O InChI=1S/C17H15ClF4N6O/c1
    -16(2,15(29)26-7-17(20,21
    )22)28-14-11(19)6-25-13(2
    7-14)10-5-24-12-9(10)3-8(
    18)4-23-12/h3-6H,7H2,1-2H
    3,(H,23,24)(H,26,29)(H,25
    ,27,28);
    GKLOLJGCCXEOJW-UHFFFAOYSA-N    		 CC(C)(Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C
    (=O)NCC(F)(F)F; Fc1c(nc(nc1)c3c2cc(Cl)cn
    c2nc3)NC(C)(C)C(NCC(F)(F)F)=O; CC(C)(C(=
    O)NCC(F)(F)F)Nc1c(cnc(n1)c2c[nH]c3c2cc(c
    n3)Cl)F    		 N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)-D-alaninamide
    5075
    468
    DB07090
    ZINC000006700734    		 1 C18 H23 Cl N2 O2 InChI=1S/C18H23ClN2O2/c1-
    12-15(19)8-5-9-16(12)20-1
    8(23)13-10-17(22)21(11-13
    )14-6-3-2-4-7-14/h5,8-9,1
    3-14H,2-4,6-7,10-11H2,1H3
    ,(H,20,23)/t13-/m0/s1;
    NJNMAZNXKKBTPS-ZDUSSCGKSA-N    		 Cc1c(Cl)cccc1NC(=O)[CH]2CN(C3CCCCC3)C(=O
    )C2; Clc1cccc(c1C)NC(=O)C3CC(=O)N(C2CCCC
    C2)C3; Cc1c(cccc1Cl)NC(=O)C2CC(=O)N(C2)C
    3CCCCC3; Cc1c(cccc1Cl)NC(=O)[C@H]2CC(=O)
    N(C2)C3CCCCC3; Cc1c(Cl)cccc1NC(=O)[C@@H]
    2CN(C3CCCCC3)C(=O)C2    		 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE
    5076
    469
    CHEMBL514201
    DB05412
    ZINC000034001955    		 2 C27 H30 Cl F N4 O3 InChI=1S/C27H30ClFN4O3/c1
    -16-13-33(17(2)12-32(16)1
    4-18-6-8-19(29)9-7-18)26(
    35)21-10-20-22(25(34)27(3
    6)30(3)4)15-31(5)24(20)11
    -23(21)28/h6-11,15-17H,12
    -14H2,1-5H3/t16-,17+/m0/s
    1;
    ZMELOYOKMZBMRB-DLBZAZTESA-N    		 C[C@@H]1C[N@]([C@H](CN1C(=O)c2cc3c(cc2Cl
    )n(cc3C(=O)C(=O)N(C)C)C)C)Cc4ccc(cc4)F;
    O=C(N(C)C)C(=O)c2c1cc(c(Cl)cc1n(c2)C)C(=
    O)N4CC(N(Cc3ccc(F)cc3)CC4C)C; CC1CN(C(CN
    1C(=O)c2cc3c(cc2Cl)n(cc3C(=O)C(=O)N(C)C)
    C)C)Cc4ccc(cc4)F; C[CH]1CN([CH](C)CN1Cc2
    ccc(F)cc2)C(=O)c3cc4c(cc3Cl)n(C)cc4C(=O)
    C(=O)N(C)C; C[C@H]1CN([C@H](C)CN1Cc2ccc(
    F)cc2)C(=O)c3cc4c(cc3Cl)n(C)cc4C(=O)C(=O
    )N(C)C    		 2-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
    5077
    46A
    CHEMBL90825
    ZINC000013832825    		 4 C24 H27 N7 InChI=1S/C24H27N7/c1-4-5-
    14-31(24-25-17(2)15-18(3)
    26-24)16-19-10-12-20(13-1
    1-19)21-8-6-7-9-22(21)23-
    27-29-30-28-23/h6-13,15H,
    4-5,14,16H2,1-3H3,(H,27,2
    8,29,30);
    ZSQBWJVNWXAGKO-UHFFFAOYSA-N    		 CCCCN(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)c4nc
    (cc(n4)C)C; CCCCN(Cc1ccc(cc1)c2ccccc2c3n
    [nH]nn3)c4nc(C)cc(C)n4; n1c(nnn1)c2c(ccc
    c2)c3ccc(cc3)CN(c4nc(cc(n4)C)C)CCCC    		 N-butyl-4,6-dimethyl-N-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}pyrimidin-2-amine
    5078
    46B
    CHEMBL3217973
    ZINC000095921226    		 6 C19 H20 Br N3 O3 InChI=1S/C19H20BrN3O3/c1-
    2-3-10-21-19-18(22-16-9-6
    -14(20)11-23(16)19)13-4-7
    -15(8-5-13)26-12-17(24)25
    /h4-9,11,21H,2-3,10,12H2,
    1H3,(H,24,25);
    OZIYUZINTQIIAN-UHFFFAOYSA-N    		 CCCCNc1n2cc(Br)ccc2nc1c3ccc(OCC(O)=O)cc3
    ; O=C(O)COc3ccc(c1nc2ccc(Br)cn2c1NCCCC)c
    c3; CCCCNc1c(nc2n1cc(cc2)Br)c3ccc(cc3)OC
    C(=O)O    		 {4-[6-BROMO-3-(BUTYLAMINO)IMIDAZO[1,2-A]PYRIDIN-2-YL]PHENOXY}ACETIC ACID
    5079
    46C
    CHEMBL259554
    ZINC000029063068    		 1 C26 H20 Cl N O4 InChI=1S/C26H20ClNO4/c1-2
    -22(29)24-23(17-6-4-3-5-7
    -17)21-14-19(27)12-13-20(
    21)25(30)28(24)15-16-8-10
    -18(11-9-16)26(31)32/h3-1
    4H,2,15H2,1H3,(H,31,32);
    ITAZALHTZBIKDO-UHFFFAOYSA-N    		 CCC(=O)C1=C(c2ccccc2)c3cc(Cl)ccc3C(=O)N1
    Cc4ccc(cc4)C(O)=O; O=C(O)c1ccc(cc1)CN3C(
    =C(c2c(ccc(Cl)c2)C3=O)c4ccccc4)C(=O)CC;
    CCC(=O)C1=C(c2cc(ccc2C(=O)N1Cc3ccc(cc3)C
    (=O)O)Cl)c4ccccc4    		 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2(1H)-yl)methyl]benzoic acid
    5080
    46D
    DB04596    		 1 C15 H22 O14 InChI=1S/C15H22O14/c1-15(
    14(23)24)25-2-3-8(29-15)5
    (17)7(19)13(26-3)28-9-4(1
    6)6(18)12(22)27-10(9)11(2
    0)21/h3-10,12-13,16-19,22
    H,2H2,1H3,(H,20,21)(H,23,
    24)/t3-,4-,5-,6-,7+,8-,9+
    ,10+,12?,13+,15+/m1/s1;
    GZJXZKGVHLWBOW-AISSFXTFSA-N    		 C[C@@]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@@H]
    ([C@@H](O2)O[C@H]3[C@@H]([C@H]([C@@H](O[
    C@@H]3C(=O)O)O)O)O)O)O)C(=O)O; CC1(OCC2C
    (O1)C(C(C(O2)OC3C(C(C(OC3C(=O)O)O)O)O)O)
    O)C(=O)O; O=C(O)C3OC(O)C(O)C(O)C3OC1OC2C
    OC(OC2C(O)C1O)(C(=O)O)C; C[C]1(OC[CH]2O[
    CH](O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3C(O
    )=O)[CH](O)[CH](O)[CH]2O1)C(O)=O; C[C@@]
    1(OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](
    O)[C@H](O)O[C@@H]3C(O)=O)[C@@H](O)[C@@H]
    (O)[C@@H]2O1)C(O)=O    		 (4AR,6R,7S,8R,8AR)-8-((5R,6R)-3-CARBOXY-TETRAHYDRO-4,5,6-TRIHYDROXY-2H-PYRAN-2-YLOXY)-HEXAHYDRO-6,7-DIHYDROXY-2-METHYLPYRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID);
    4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE-(1->
    4)-BETA-D-GLUCURONIC ACID
    5081
    46E
    ZINC000032793028    		 9 C33 H66 N O8 P InChI=1S/C33H66NO8P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    3-25-32(35)39-29-31(30-41
    -43(37,38)40-28-27-34)42-
    33(36)26-24-22-20-18-16-1
    4-12-10-8-6-4-2/h31H,3-30
    ,34H2,1-2H3,(H,37,38)/t31
    -/m1/s1;
    NEZDNQCXEZDCBI-WJOKGBTCSA-N    		 CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN
    )OC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCCCC(=O)
    OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC;
    CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC
    CN)OC(=O)CCCCCCCCCCCCC; O=C(OCC(OC(=O)CC
    CCCCCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCC
    ; CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O
    CCN)OC(=O)CCCCCCCCCCCCC    		 (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate
    5082
    46F
    ZINC000066166058    		 2 C24 H23 Cl F3 N5 O5 S InChI=1S/C24H23ClF3N5O5S/
    c1-37-17-4-2-16(3-5-17)14
    -29-23(34)20-15-32(22-11-
    10-21(25)30-31-22)12-13-3
    3(20)39(35,36)19-8-6-18(7
    -9-19)38-24(26,27)28/h2-1
    1,20H,12-15H2,1H3,(H,29,3
    4)/t20-/m1/s1;
    HCWZBSIWWSGFFI-HXUWFJFHSA-N    		 COc1ccc(cc1)CNC(=O)C2CN(CCN2S(=O)(=O)c3c
    cc(cc3)OC(F)(F)F)c4ccc(nn4)Cl; COc1ccc(c
    c1)CNC(=O)[C@H]2CN(CCN2S(=O)(=O)c3ccc(cc
    3)OC(F)(F)F)c4ccc(nn4)Cl; COc1ccc(CNC(=O
    )[C@H]2CN(CCN2[S](=O)(=O)c3ccc(OC(F)(F)F
    )cc3)c4ccc(Cl)nn4)cc1; O=S(=O)(c1ccc(OC(
    F)(F)F)cc1)N4C(C(=O)NCc2ccc(OC)cc2)CN(c3
    nnc(Cl)cc3)CC4; COc1ccc(CNC(=O)[CH]2CN(C
    CN2[S](=O)(=O)c3ccc(OC(F)(F)F)cc3)c4ccc(
    Cl)nn4)cc1    		 (2R)-4-(6-chloropyridazin-3-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide
    5083
    46G
    CHEMBL3414918
    ZINC000150078522    		 1 C22 H17 F2 N5 O2 InChI=1S/C22H17F2N5O2/c1-
    12-6-19(31-28-12)14-9-17(
    23)20-26-27-21(29(20)11-1
    4)22(2,24)15-4-5-18-13(7-
    15)8-16(30-3)10-25-18/h4-
    11H,1-3H3/t22-/m1/s1;
    WIXYFSZDBHGKBE-JOCHJYFZSA-N    		 COc1cnc2ccc(cc2c1)[C@@](C)(F)c3nnc4n3cc(
    cc4F)c5onc(C)c5; Fc4cc(cn1c4nnc1C(F)(c3c
    c2cc(OC)cnc2cc3)C)c5onc(c5)C; Cc1cc(on1)
    c2cc(c3nnc(n3c2)[C@@](C)(c4ccc5c(c4)cc(c
    n5)OC)F)F; COc1cnc2ccc(cc2c1)[C](C)(F)c3
    nnc4n3cc(cc4F)c5onc(C)c5; Cc1cc(on1)c2cc
    (c3nnc(n3c2)C(C)(c4ccc5c(c4)cc(cn5)OC)F)
    F    		 6-{(1R)-1-fluoro-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-methoxyquinoline
    5084
    46H
    ZINC000004287438    		 2 C11 H20 N2 O InChI=1S/C11H20N2O/c14-11
    (10-5-4-6-12-9-10)13-7-2-
    1-3-8-13/h10,12H,1-9H2/t1
    0-/m0/s1;
    OSZRYTYCKGZYLB-JTQLQIEISA-N    		 O=C([C@H]1CCCNC1)N2CCCCC2; C1CCN(CC1)C(=
    O)C2CCCNC2; C1CCN(CC1)C(=O)[C@H]2CCCNC2;
    O=C([CH]1CCCNC1)N2CCCCC2; O=C(N1CCCCC1)
    C2CCCNC2    		 (3S)-piperidin-3-yl(piperidin-1-yl)methanone
    5085
    46I    		 2 C6 H16 O18 P4 InChI=1S/C6H16O18P4/c7-3-
    5(23-27(14,15)16)4(22-26(
    11,12)13)2(1-20-25(8,9)10
    )21-6(3)24-28(17,18)19/h2
    -7H,1H2,(H2,8,9,10)(H2,11
    ,12,13)(H2,14,15,16)(H2,1
    7,18,19)/t2-,3-,4-,5-,6+/
    m1/s1;
    HWPKOYDCMYQLFR-UKFBFLRUSA-N    		 O[CH]1[CH](O[CH](CO[P](O)(O)=O)[CH](O[P]
    (O)(O)=O)[CH]1O[P](O)(O)=O)O[P](O)(O)=O;
    C(C1C(C(C(C(O1)OP(=O)(O)O)O)OP(=O)(O)O)
    OP(=O)(O)O)OP(=O)(O)O; O[C@H]1[C@@H](O[C
    @H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C
    @@H]1O[P](O)(O)=O)O[P](O)(O)=O; C([C@@H]
    1[C@H]([C@@H]([C@H]([C@@H](O1)OP(=O)(O)O
    )O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O    		 beta-D-glucopyranosyl 1,3,4,6-tetrakisphosphate;
    [(2S,3R,4R,5R,6R)-3-oxidanyl-2,5-diphosphonooxy-6-(phosphonooxymethyl)oxan-4-yl] dihydrogen phosphate
    5086
    46J
    ZINC000004287434    		 1 C11 H20 N2 O InChI=1S/C11H20N2O/c14-11
    (10-5-4-6-12-9-10)13-7-2-
    1-3-8-13/h10,12H,1-9H2/t1
    0-/m1/s1;
    OSZRYTYCKGZYLB-SNVBAGLBSA-N    		 C1CCN(CC1)C(=O)[C@@H]2CCCNC2; O=C([C@@H]
    1CCCNC1)N2CCCCC2; C1CCN(CC1)C(=O)C2CCCNC
    2; O=C([CH]1CCCNC1)N2CCCCC2; O=C(N1CCCCC
    1)C2CCCNC2    		 (3R)-piperidin-3-yl(piperidin-1-yl)methanone
    5087
    46K
    CHEMBL1964243
    ZINC000013470493    		 1 C18 H14 N4 O4 S2 InChI=1S/C18H14N4O4S2/c1-
    10(23)22-28(25,26)12-4-2-
    11(3-5-12)19-8-13-16-14(2
    1-18(13)24)6-7-15-17(16)2
    7-9-20-15/h2-9,19H,1H3,(H
    ,21,24)(H,22,23)/b13-8-;
    HSTYENZAXRTDNP-JYRVWZFOSA-N    		 CC(=O)N[S](=O)(=O)c1ccc(NC=C2C(=O)Nc3ccc
    4ncsc4c23)cc1; CC(=O)N[S](=O)(=O)c1ccc(N
    \C=C2/C(=O)Nc3ccc4ncsc4c23)cc1; CC(=O)NS
    (=O)(=O)c1ccc(cc1)N/C=C\2/c3c(ccc4c3scn4
    )NC2=O; CC(=O)NS(=O)(=O)c1ccc(cc1)NC=C2c
    3c(ccc4c3scn4)NC2=O; O=C(NS(=O)(=O)c1ccc
    (cc1)N\C=C2/C(=O)Nc4c2c3scnc3cc4)C    		 N-[(4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}phenyl)sulfonyl]acetamide
    5088
    46L
    CHEMBL394288
    ZINC000001734973    		 4 C8 H10 N2 O2 InChI=1S/C8H10N2O2/c1-10(
    2)7-4-3-6(5-9-7)8(11)12/h
    3-5H,1-2H3,(H,11,12);
    XWMLEYINWKGSAC-UHFFFAOYSA-N    		 CN(C)c1ccc(cn1)C(=O)O; O=C(O)c1cnc(N(C)C
    )cc1; CN(C)c1ccc(cn1)C(O)=O    		 6-(dimethylamino)pyridine-3-carboxylic acid
    5089
    46M
    DB04597
    ZINC000006415582    		 1 C9 H14 O8 InChI=1S/C9H14O8/c1-9(8(1
    3)14)15-2-3-6(17-9)4(10)5
    (11)7(12)16-3/h3-7,10-12H
    ,2H2,1H3,(H,13,14)/t3-,4-
    ,5+,6-,7-,9+/m1/s1;
    QVVFNJUJKXWFAU-BDIBXJNUSA-N    		 CC1(OCC2C(O1)C(C(C(O2)O)O)O)C(=O)O; C[C]
    1(OC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O1)C
    (O)=O; C[C@@]1(OC[C@H]2O[C@@H](O)[C@@H](
    O)[C@@H](O)[C@@H]2O1)C(O)=O; O=C(O)C1(OC
    C2OC(O)C(O)C(O)C2O1)C; C[C@@]1(OC[C@@H]2
    [C@@H](O1)[C@@H]([C@@H]([C@@H](O2)O)O)O)
    C(=O)O    		 (4AR,6R,7S,8R,8AS)-HEXAHYDRO-6,7,8-TRIHYDROXY-2-METHYLPYRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID;
    [4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE]
    5090
    46O
    ZINC000002534012    		 2 C12 H15 N O2 InChI=1S/C12H15NO2/c1-2-1
    0(13-5-1)9-3-4-11-12(8-9)
    15-7-6-14-11/h3-4,8,10,13
    H,1-2,5-7H2/t10-/m1/s1;
    LSNPFVDQLTUQCE-SNVBAGLBSA-N    		 c1cc2c(cc1[C@H]3CCCN3)OCCO2; c1cc2c(cc1C
    3CCCN3)OCCO2; C1CN[C@H](C1)c2ccc3OCCOc3c
    2; C1CN[CH](C1)c2ccc3OCCOc3c2; O1c2c(OCC
    1)cc(cc2)C3NCCC3    		 (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
    5091
    46P
    ZINC000008708128    		 5 C8 H10 N4 S InChI=1S/C8H10N4S/c1-5-6(
    13-8(9)11-5)7-10-3-4-12(7
    )2/h3-4H,1-2H3,(H2,9,11);
    MHYCRLDCEBMUQM-UHFFFAOYSA-N    		 Cn1ccnc1c2sc(N)nc2C; Cc1c(sc(n1)N)c2nccn
    2C; n1c(c(sc1N)c2nccn2C)C    		 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine
    5092
    46Q
    ZINC000019413947    		 2 C9 H20 N2 O InChI=1S/C9H20N2O/c1-3-9(
    2,8-10)11-4-6-12-7-5-11/h
    3-8,10H2,1-2H3/t9-/m1/s1;
    RNGALZNABGSEIF-SECBINFHSA-N    		 CC[C](C)(CN)N1CCOCC1; CC[C@](C)(CN)N1CCO
    CC1; CCC(C)(CN)N1CCOCC1; O1CCN(C(CN)(C)C
    C)CC1    		 (2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine
    5093
    46R    		 1 C6 H5 F3 N2 O2 InChI=1S/C6H5F3N2O2/c7-6(
    8,9)3-10-5(12)4-1-2-13-11
    -4/h1-2H,3H2,(H,10,12);
    OOPKAKDUIYDDGZ-UHFFFAOYSA-N    		 FC(F)(F)CNC(=O)c1ccon1; c1conc1C(=O)NCC(
    F)(F)F; O=C(NCC(F)(F)F)c1nocc1    		 N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide
    5094
    46S
    ZINC000011902799    		 2 C11 H17 N3 InChI=1S/C11H17N3/c1-10-8
    -11(13-9-12-10)14-6-4-2-3
    -5-7-14/h8-9H,2-7H2,1H3;
    JCQNRSJJJIDBPG-UHFFFAOYSA-N    		 Cc1cc(ncn1)N2CCCCCC2; n1c(cc(nc1)C)N2CCC
    CCC2    		 1-(6-methylpyrimidin-4-yl)azepane
    5095
    46T
    ZINC000263621192    		 1 C13 H20 N2 InChI=1S/C13H20N2/c1-10(2
    )14-12-8-6-5-7-9-13(12)15
    -11(3)4/h5-8,10-11H,9H2,1
    -4H3/b14-12+,15-13+;
    WTKTZDHSCKRTLA-QUMQEAAQSA-N    		 CC(C)N=C1CC=CC=CC1=NC(C)C; N(=C1/C(=N/C(
    C)C)/C=CC=CC1)\C(C)C; CC(C)/N=C/1\CC=CC=
    C\C1=N/C(C)C    		 (1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine
    5096
    46U
    DB07091
    ZINC000039019313    		 2 C21 H30 N4 O3 InChI=1S/C21H30N4O3/c22-2
    0(23)16-10-8-15(9-11-16)1
    3-24-21(27)18-7-4-12-25(1
    8)19(26)14-28-17-5-2-1-3-
    6-17/h8-11,17-18H,1-7,12-
    14H2,(H3,22,23)(H,24,27)/
    t18-/m0/s1;
    IWPMQJKXKKKSEY-SFHVURJKSA-N    		 c1cc(ccc1CNC(=O)C2CCCN2C(=O)COC3CCCCC3)C
    (=N)N; [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2
    CCCN2C(=O)COC3CCCCC3)\N; NC(=N)c1ccc(CNC
    (=O)[C@@H]2CCCN2C(=O)COC3CCCCC3)cc1; O=C
    (NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)COC2CCC
    CC2)CCC3; NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C
    (=O)COC3CCCCC3)cc1    		 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide
    5097
    46V
    ZINC000002888448    		 1 C8 H8 Br Cl N2 S InChI=1S/C8H8BrClN2S/c1-1
    1-8(13)12-7-3-2-5(9)4-6(7
    )10/h2-4H,1H3,(H2,11,12,1
    3);
    LXSVLJOSFCRPPA-UHFFFAOYSA-N    		 CNC(=S)Nc1ccc(cc1Cl)Br; CNC(=S)Nc1ccc(Br
    )cc1Cl; Brc1cc(Cl)c(NC(=S)NC)cc1    		 1-(4-bromo-2-chlorophenyl)-3-methylthiourea
    5098
    46W
    ZINC000004219215    		 2 C7 H15 N3 InChI=1S/C7H15N3/c1-6-2-4
    -10(5-3-6)7(8)9/h6H,2-5H2
    ,1H3,(H3,8,9);
    NIWNTTFADJMCIT-UHFFFAOYSA-N    		 [N@H]=C(N)N1CCC(C)CC1; CC1CCN(CC1)C(N)=N
    ; [H]/N=C(\N)/N1CCC(CC1)C; CC1CCN(CC1)C(
    =N)N    		 4-methylpiperidine-1-carboximidamide
    5099
    46X
    CHEMBL2393369
    ZINC000003888452    		 2 C8 H11 N5 InChI=1S/C8H11N5/c9-5-6-7
    (10)11-12-8(6)13-3-1-2-4-
    13/h1-4H2,(H3,10,11,12);
    RQDSNKYYHIZWJX-UHFFFAOYSA-N    		 Nc1n[nH]c(N2CCCC2)c1C#N; N#Cc2c(N1CCCC1)
    nnc2N; C1CCN(C1)c2c(c(n[nH]2)N)C#N    		 3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile
    5100
    46Y
    CHEMBL1565617
    ZINC000012680676    		 0 C15 H22 N4 O InChI=1S/C15H22N4O/c1-12-
    10-13(2)18-15(14(12)11-16
    )17-4-3-5-19-6-8-20-9-7-1
    9/h10H,3-9H2,1-2H3,(H,17,
    18);
    IFGDZGMJCVOVLP-UHFFFAOYSA-N    		 Cc1cc(C)c(C#N)c(NCCCN2CCOCC2)n1; N#Cc1c(
    cc(nc1NCCCN2CCOCC2)C)C; Cc1cc(nc(c1C#N)N
    CCCN2CCOCC2)C    		 4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile
    5101
    46Z
    ZINC000098208477    		 2 C12 H16 F O7 P InChI=1S/C12H16FO7P/c13-9
    -10(14)12(19-11(9)15)20-2
    1(16,17)18-7-6-8-4-2-1-3-
    5-8/h1-5,9-12,14-15H,6-7H
    2,(H,16,17)/t9-,10-,11-,1
    2+/m0/s1;
    SMTSAPKONQAWEG-FIQHERPVSA-N    		 O[C@H]1O[C@H](O[P](O)(=O)OCCc2ccccc2)[C@
    @H](O)[C@@H]1F; c1ccc(cc1)CCOP(=O)(O)OC2
    C(C(C(O2)O)F)O; O[CH]1O[CH](O[P](O)(=O)O
    CCc2ccccc2)[CH](O)[CH]1F; O=P(O)(OC1OC(O
    )C(F)C1O)OCCc2ccccc2; c1ccc(cc1)CCO[P@](
    =O)(O)O[C@@H]2[C@H]([C@@H]([C@H](O2)O)F)
    O    		 (2R,3R,4S,5S)-4-fluoro-3,5-dihydroxytetrahydrofuran-2-yl 2-phenylethyl hydrogen (S)-phosphate;
    Inhibitor CZ-46 based on arabinosyl-2-fluoro-2-deoxynicotinamide mononucleotide, bound form
    5102
    470
    CHEMBL385911
    ZINC000014978511    		 2 C28 H35 N InChI=1S/C28H35N/c1-3-5-1
    4-22(13-4-2)26-21-24-17-1
    2-20-28(24,29-25-18-10-7-
    11-19-25)27(26)23-15-8-6-
    9-16-23/h6-11,14-16,18-19
    ,24,29H,3-5,12-13,17,20-2
    1H2,1-2H3/b22-14+/t24-,28
    +/m1/s1;
    WRZLRWJDJPFDGG-KTNSFKJWSA-N    		 CCCC=C(CCC)C1=C(c2ccccc2)[C]3(CCC[CH]3C1
    )Nc4ccccc4; CCCC=C(CCC)C1=C(C2(CCCC2C1)N
    c3ccccc3)c4ccccc4; N(c1ccccc1)C23C(=C(/C
    (=C/CCC)CCC)CC3CCC2)c4ccccc4; CCC/C=C(\C
    CC)/C1=C([C@@]2(CCC[C@@H]2C1)Nc3ccccc3)c
    4ccccc4; CCC\C=C(/CCC)C1=C(c2ccccc2)[C@@
    ]3(CCC[C@@H]3C1)Nc4ccccc4    		 (3aS,6aR)-5-[(4E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydropentalen-3a(1H)-amine
    5103
    471
    CHEMBL500272
    ZINC000017654911    		 4 C35 H36 F3 N3 O4 InChI=1S/C35H36F3N3O4/c1-
    4-33(43)39-22-29(40-23(2)
    20-32(42)26-12-14-28(15-1
    3-26)35(36,37)38)21-25-10
    -16-30(17-11-25)44-19-18-
    31-24(3)45-34(41-31)27-8-
    6-5-7-9-27/h5-17,20,29,40
    H,4,18-19,21-22H2,1-3H3,(
    H,39,43)/b23-20-/t29-/m0/
    s1;
    TYEFSRMOUXWTDN-DYQICHDWSA-N    		 CCC(=O)NC[C@H](Cc1ccc(cc1)OCCc2c(oc(n2)c
    3ccccc3)C)N/C(=C\C(=O)c4ccc(cc4)C(F)(F)F
    )/C; CCC(=O)NC[CH](Cc1ccc(OCCc2nc(oc2C)c
    3ccccc3)cc1)NC(C)=CC(=O)c4ccc(cc4)C(F)(F
    )F; CCC(=O)NCC(Cc1ccc(cc1)OCCc2c(oc(n2)c
    3ccccc3)C)NC(=CC(=O)c4ccc(cc4)C(F)(F)F)C
    ; FC(F)(F)c1ccc(cc1)C(=O)\C=C(/NC(CNC(=O
    )CC)Cc4ccc(OCCc2nc(oc2C)c3ccccc3)cc4)C;
    CCC(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)c3ccc
    cc3)cc1)N\C(C)=C/C(=O)c4ccc(cc4)C(F)(F)F    		 N-((2S)-2-({(1Z)-1-METHYL-3-OXO-3-[4-(TRIFLUOROMETHYL) PHENYL]PROP-1-ENYL}AMINO)-3-{4-[2-(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)ETHOXY]PHENYL}PROPYL)PROPANAMIDE
    5104
    472
    ZINC000034804867    		 1 C20 H17 N5 O InChI=1S/C20H17N5O/c1-25-
    18(26)20(24-19(25)21,16-7
    -10-22-11-8-16)17-6-2-4-1
    4(12-17)15-5-3-9-23-13-15
    /h2-13H,1H3,(H2,21,24)/t2
    0-/m1/s1;
    AIKOTXHNUIYVMD-HXUWFJFHSA-N    		 CN1C(=N[C](c2ccncc2)(c3cccc(c3)c4cccnc4)
    C1=O)N; O=C2N(C(=NC2(c1ccncc1)c4cccc(c3c
    ccnc3)c4)N)C; CN1C(=N[C@](c2ccncc2)(c3cc
    cc(c3)c4cccnc4)C1=O)N; CN1C(=O)C(N=C1N)(
    c2ccncc2)c3cccc(c3)c4cccnc4; CN1C(=O)[C@
    @](N=C1N)(c2ccncc2)c3cccc(c3)c4cccnc4    		 (5S)-2-amino-3-methyl-5-pyridin-4-yl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one
    5105
    474
    CHEMBL437557
    DB07092
    ZINC000100071168    		 2 C22 H30 F2 N6 O2 InChI=1S/C22H30F2N6O2/c1-
    28(2)20(31)18(19(25)21(32
    )29-10-9-22(23,24)12-29)1
    5-5-3-14(4-6-15)16-7-8-17
    -26-13-27-30(17)11-16/h7-
    8,11,13-15,18-19H,3-6,9-1
    0,12,25H2,1-2H3/t14-,15-,
    18-,19-/m0/s1;
    JNAZOMVWUGPITI-LNMJFAINSA-N    		 FC4(F)CCN(C(=O)C(N)C(C(=O)N(C)C)C3CCC(c1
    ccc2ncnn2c1)CC3)C4; CN(C)C(=O)[C@@H](C1C
    CC(CC1)c2ccc3ncnn3c2)[C@@H](C(=O)N4CCC(C
    4)(F)F)N; CN(C)C(=O)[CH]([CH](N)C(=O)N1C
    CC(F)(F)C1)[CH]2CC[CH](CC2)c3ccc4ncnn4c3
    ; CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CCC(F)(
    F)C1)[C@H]2CC[C@@H](CC2)c3ccc4ncnn4c3; C
    N(C)C(=O)C(C1CCC(CC1)c2ccc3ncnn3c2)C(C(=
    O)N4CCC(C4)(F)F)N    		 (2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6-YLCYCLOHEXYL)BUTANAMIDE;
    6-(4-{(1S,2S)-2-AMMONIO-3-(3,3-DIFLUOROPYRROLIDIN-1-YL)-1-[(DIMETHYLAMINO)CARBONYL] -3-OXOPROPYL}CYCLOHEXYL)[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-1-IUM
    5106
    475
    CHEMBL1230240
    ZINC000039107527    		 1 C13 H17 N3 O7 InChI=1S/C13H17N3O7/c17-5
    -6-8(18)9(19)10(20)13(23-
    6)16-12(22)11(21)15-7-3-1
    -2-4-14-7/h1-4,6,8-10,13,
    17-20H,5H2,(H,16,22)(H,14
    ,15,21)/t6-,8-,9+,10-,13-
    /m1/s1;
    XWDCGBAAIPNJDU-ODYQSLDMSA-N    		 c1ccnc(c1)NC(=O)C(=O)NC2C(C(C(C(O2)CO)O)
    O)O; OC[C@H]1O[C@@H](NC(=O)C(=O)Nc2ccccn
    2)[C@H](O)[C@@H](O)[C@@H]1O; O=C(NC1OC(C
    (O)C(O)C1O)CO)C(=O)Nc2ncccc2; c1ccnc(c1)
    NC(=O)C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C
    @H](O2)CO)O)O)O; OC[CH]1O[CH](NC(=O)C(=O
    )Nc2ccccn2)[CH](O)[CH](O)[CH]1O    		 N-[oxo(pyridin-2-ylamino)acetyl]-beta-D-glucopyranosylamine;
    N-[oxo(pyridin-2-ylamino)acetyl]-beta-D-glucosylamine;
    N-[oxo(pyridin-2-ylamino)acetyl]-D-glucosylamine;
    N-[oxo(pyridin-2-ylamino)acetyl]-glucosylamine
    5107
    476
    ZINC000035049963    		 8 C11 H20 N O6 P2 InChI=1S/C11H19NO6P2/c1-2
    -3-5-10-6-4-7-12(8-10)9-1
    1(19(13,14)15)20(16,17)18
    /h4,6-8,11H,2-3,5,9H2,1H3
    ,(H3-,13,14,15,16,17,18)/
    p+1;
    QVWIHYAQHVVJSB-UHFFFAOYSA-O    		 CCCCc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O
    )c1; CCCCc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)
    (O)O; O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(c1
    )CCCC    		 3-butyl-1-(2,2-diphosphonoethyl)pyridinium
    5108
    477
    CHEMBL2017556
    ZINC000084616782    		 3 C19 H19 F2 N3 O S InChI=1S/C19H19F2N3OS/c1-
    3-19(25,4-2)11-6-5-10-7-1
    3(22-12(10)8-11)16-17-14(
    23-24-16)9-15(26-17)18(20
    )21/h5-9,18,22,25H,3-4H2,
    1-2H3,(H,23,24);
    CQZZZUNOWZUNNG-UHFFFAOYSA-N    		 CCC(O)(CC)c1ccc2cc([nH]c2c1)c3[nH]nc4cc(
    sc34)C(F)F; CCC(CC)(c1ccc2cc([nH]c2c1)c3
    c4c(cc(s4)C(F)F)n[nH]3)O; FC(F)c3sc4c(c2
    cc1ccc(cc1n2)C(O)(CC)CC)nnc4c3    		 3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol
    5109
    478
    CHEMBL116
    DB00701
    ZINC000003809192    		 58 C25 H35 N3 O6 S InChI=1S/C25H35N3O6S/c1-1
    8(2)15-28(35(31,32)22-10-
    8-20(26)9-11-22)16-24(29)
    23(14-19-6-4-3-5-7-19)27-
    25(30)34-21-12-13-33-17-2
    1/h3-11,18,21,23-24,29H,1
    2-17,26H2,1-2H3,(H,27,30)
    /t21-,23-,24+/m0/s1;
    YMARZQAQMVYCKC-OEMFJLHTSA-N    		 CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[C
    H]2CCOC2)[S](=O)(=O)c3ccc(N)cc3; O=C(OC1
    CCOC1)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=
    O)c3ccc(N)cc3; CC(C)CN(CC(C(Cc1ccccc1)NC
    (=O)OC2CCOC2)O)S(=O)(=O)c3ccc(cc3)N; CC(
    C)C[N@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C
    @H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N; CC(C)C
    N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]
    2CCOC2)[S](=O)(=O)c3ccc(N)cc3    		 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER;
    Amprenavir
    5110
    479
    ZINC000009155760    		 6 C15 H16 N2 O2 S InChI=1S/C15H16N2O2S/c1-1
    1(12-4-2-8-16-10-12)17-15
    (19)7-6-13(18)14-5-3-9-20
    -14/h2-5,8-11H,6-7H2,1H3,
    (H,17,19)/t11-/m0/s1;
    VFHVMIRVNCDBFW-NSHDSACASA-N    		 CC(c1cccnc1)NC(=O)CCC(=O)c2cccs2; C[C@H]
    (NC(=O)CCC(=O)c1sccc1)c2cccnc2; C[C@@H](
    c1cccnc1)NC(=O)CCC(=O)c2cccs2; C[CH](NC(
    =O)CCC(=O)c1sccc1)c2cccnc2; O=C(c1sccc1)
    CCC(=O)NC(c2cccnc2)C    		 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide
    5111
    47A
    CHEMBL1851811
    ZINC000053278228    		 3 C8 H8 Br N O InChI=1S/C8H8BrNO/c9-7-3-
    1-6(2-4-7)8(11)5-10/h1-4H
    ,5,10H2;
    ZQFATRVLQKIVTH-UHFFFAOYSA-N    		 NCC(=O)c1ccc(Br)cc1; c1cc(ccc1C(=O)CN)Br
    ; O=C(c1ccc(Br)cc1)CN    		 2-amino-1-(4-bromophenyl)ethanone
    5112
    47B
    ZINC000584904647    		 2 C11 H6 F2 N4 InChI=1S/C11H6F2N4/c12-8-
    2-1-7(5-9(8)13)10-6-17-4-
    3-14-11(17)16-15-10/h1-6H;
    XBCQPBDYPOLZBE-UHFFFAOYSA-N    		 Fc3ccc(c1nnc2nccn2c1)cc3F; Fc1ccc(cc1F)c
    2cn3ccnc3nn2; c1cc(c(cc1c2cn3ccnc3nn2)F)
    F    		 3-(3,4-difluorophenyl)imidazo[2,1-c][1,2,4]triazine
    5113
    47C
    ZINC000058638460    		 0 C12 H18 N3 O8 P InChI=1S/C12H18N3O8P/c1-2
    -5-21-14-10-3-4-15(12(17)
    13-10)11-6-8(16)9(23-11)7
    -22-24(18,19)20/h2-4,8-9,
    11,16H,1,5-7H2,(H,13,14,1
    7)(H2,18,19,20)/t8-,9+,11
    +/m0/s1;
    KSHWPNLXBHANGL-IQJOONFLSA-N    		 C=CCONC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H
    ](O2)COP(=O)(O)O)O; C=CCONC1=NC(=O)N(C=C
    1)C2CC(C(O2)COP(=O)(O)O)O; O=C1N=C(NOC/C
    =C)C=CN1C2OC(C(O)C2)COP(=O)(O)O; O[CH]1C
    [CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=NC2=O)N
    OCC=C; O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O
    )=O)N2C=CC(=NC2=O)NOCC=C    		 2'-DEOXY-N-(PROP-2-EN-1-YLOXY)CYTIDINE 5'-(DIHYDROGEN PHOSPHATE)
    5114
    47D
    CHEMBL159820
    DB07093
    ZINC000001485771    		 4 C14 H10 Cl N3 O4 S InChI=1S/C14H10ClN3O4S/c1
    5-8-1-2-10-9(5-8)16-11(23
    -10)6-18-12(19)3-4-17(14(
    18)22)7-13(20)21/h1-5H,6-
    7H2,(H,20,21);
    RQWICELTTDJODO-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(
    =O)O; O=C1C=CN(C(=O)N1Cc2nc3cc(Cl)ccc3s2
    )CC(=O)O; OC(=O)CN1C=CC(=O)N(Cc2sc3ccc(C
    l)cc3n2)C1=O    		 {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID
    5115
    47E
    ZINC000000135782    		 4 C8 H7 Cl O3 InChI=1S/C8H7ClO3/c9-6-3-
    1-2-5(4-6)7(10)8(11)12/h1
    -4,7,10H,(H,11,12)/t7-/m1
    /s1;
    SAMVPMGKGGLIPF-SSDOTTSWSA-N    		 O[CH](C(O)=O)c1cccc(Cl)c1; c1cc(cc(c1)Cl
    )[C@H](C(=O)O)O; Clc1cc(ccc1)C(O)C(=O)O;
    O[C@@H](C(O)=O)c1cccc(Cl)c1; c1cc(cc(c1
    )Cl)C(C(=O)O)O    		 (2R)-(3-chlorophenyl)(hydroxy)ethanoic acid
    5116
    47F
    ZINC000000544728    		 2 C17 H15 N3 O S InChI=1S/C17H15N3OS/c1-12
    (21)18-15-9-7-13(8-10-15)
    16-11-22-17(20-16)19-14-5
    -3-2-4-6-14/h2-11H,1H3,(H
    ,18,21)(H,19,20);
    YGMJBEOTQXTTRR-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)c2csc(Nc3ccccc3)n2; CC(
    =O)Nc1ccc(cc1)c1csc(Nc2ccccc2)n1; CC(=O)
    Nc1ccc(cc1)c2csc(n2)Nc3ccccc3    		 N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]acetamide
    5117
    47G
    ZINC000000873869    		 1 C8 H11 N O2 InChI=1S/C8H11NO2/c1-11-8
    -3-2-6(5-9)4-7(8)10/h2-4,
    10H,5,9H2,1H3;
    HJIDMVZCXORAIG-UHFFFAOYSA-N    		 COc1ccc(cc1O)CN; COc1ccc(CN)cc1O; Oc1cc(
    ccc1OC)CN    		 5-(aminomethyl)-2-methoxyphenol
    5118
    47H
    ZINC000000490526    		 1 C13 H15 N O2 InChI=1S/C13H15NO2/c1-8-6
    -13(2,3)14-10-5-12-11(4-9
    (8)10)15-7-16-12/h4-6,14H
    ,7H2,1-3H3;
    JAMOHNXWLCCTQU-UHFFFAOYSA-N    		 CC1=CC(Nc2c1cc3c(c2)OCO3)(C)C; O1c3c(OC1
    )cc2NC(C=C(c2c3)C)(C)C; CC1=CC(C)(C)Nc2c
    c3OCOc3cc12    		 6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline
    5119
    47I    		 4 C23 H23 N4 O InChI=1S/C23H22N4O/c28-20
    -8-3-16(4-9-20)18-5-10-21
    -22(15-18)25-26-23(21)17-
    1-6-19(7-2-17)27-13-11-24
    -12-14-27/h1-10,15,24,28H
    ,11-14H2,(H,25,26)/p+1;
    OYKIIJTXTXJYKZ-UHFFFAOYSA-O    		 c1cc(ccc1c2c3ccc(cc3[nH]n2)c4ccc(cc4)O)N
    5CC[NH2+]CC5; Oc1ccc(cc1)c2ccc3c([nH]nc3
    c4ccc(cc4)N5CC[NH2+]CC5)c2    		 4-[3-(4-piperazin-4-ium-1-ylphenyl)-1H-indazol-6-yl]phenol;
    4-[3-(4-piperazin-1-ylphenyl)-1H-indazol-6-yl]phenol (uncharged compound's name)
    5120
    47J
    CHEMBL4568622
    ZINC000004298933    		 2 C6 H11 N3 InChI=1S/C6H11N3/c1-5-3-6
    (4-7)9(2)8-5/h3H,4,7H2,1-
    2H3;
    DAOWQCXPMWGSBW-UHFFFAOYSA-N    		 Cc1cc(n(n1)C)CN; Cn1nc(C)cc1CN; n1c(cc(n
    1C)CN)C    		 1-(1,3-dimethyl-1H-pyrazol-5-yl)methanamine
    5121
    47K
    ZINC000009450783    		 2 C14 H23 N3 O2 InChI=1S/C14H23N3O2/c1-10
    (2)12-8-14(19-16-12)15-13
    (18)9-17-6-4-11(3)5-7-17/
    h8,10-11H,4-7,9H2,1-3H3,(
    H,15,18);
    RUCYUQYOHAXRGD-UHFFFAOYSA-N    		 CC1CCN(CC1)CC(=O)Nc2onc(c2)C(C)C; CC1CCN
    (CC1)CC(=O)Nc2cc(no2)C(C)C; O=C(Nc1onc(c
    1)C(C)C)CN2CCC(C)CC2    		 2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide
    5122
    47L
    ZINC000000357371    		 1 C12 H21 N O2 InChI=1S/C12H21NO2/c14-12
    (10-5-2-1-3-6-10)13-9-11-
    7-4-8-15-11/h10-11H,1-9H2
    ,(H,13,14)/t11-/m1/s1;
    VZZZJFZRZIRFPP-LLVKDONJSA-N    		 C1CCC(CC1)C(=O)NCC2CCCO2; C1CCC(CC1)C(=O
    )NC[C@H]2CCCO2; O=C(NC[C@H]1CCCO1)C2CCCC
    C2; O=C(NCC1OCCC1)C2CCCCC2; O=C(NC[CH]1C
    CCO1)C2CCCCC2    		 N-[(2R)-tetrahydrofuran-2-ylmethyl]cyclohexanecarboxamide
    5123
    47M
    ZINC000012370867    		 1 C6 H6 F3 N O InChI=1S/C6H6F3NO/c7-6(8,
    9)5-2-1-4(3-10)11-5/h1-2H
    ,3,10H2;
    MMOMFJIMQXUJMQ-UHFFFAOYSA-N    		 c1cc(oc1CN)C(F)(F)F; NCc1oc(cc1)C(F)(F)F
    ; FC(F)(F)c1oc(cc1)CN    		 1-[5-(trifluoromethyl)furan-2-yl]methanamine
    5124
    47N
    ZINC000095635529    		 6 C12 H20 O10 InChI=1S/C12H20O10/c13-1-
    3-5(14)10(7(16)11(18)20-3
    )22-12-8(17)9-6(15)4(21-1
    2)2-19-9/h3-18H,1-2H2/t3-
    ,4+,5+,6-,7-,8+,9-,10+,11
    -,12+/m1/s1;
    JWMBOBQNPBCYER-AHBMTURSSA-N    		 OC[CH]1O[CH](O)[CH](O)[CH](O[CH]2O[CH]3C
    O[CH]([CH]3O)[CH]2O)[CH]1O; OC[C@H]1O[C@
    @H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H]3CO[C
    @H]([C@@H]3O)[C@@H]2O)[C@H]1O; O(C2OC1C(
    O)C(OC1)C2O)C3C(O)C(OC(O)C3O)CO; C1C2C(C
    (O1)C(C(O2)OC3C(C(OC(C3O)O)CO)O)O)O; C1[
    C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O[
    C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O)CO)O)
    O)O    		 NEOAGAROBIOSE
    5125
    47P    		 3 C15 H19 N3 O InChI=1S/C15H19N3O/c1-10(
    11-7-8-11)18(2)9-14-16-13
    -6-4-3-5-12(13)15(19)17-1
    4/h3-6,10-11H,7-9H2,1-2H3
    ,(H,16,17,19)/t10-/m0/s1;
    CPCKLTIADHIWQT-JTQLQIEISA-N    		 C[C@@H](C1CC1)N(C)CC2=Nc3ccccc3C(=O)N2;
    CC(C1CC1)N(C)CC2=Nc3ccccc3C(=O)N2; C[CH]
    (C1CC1)N(C)CC2=Nc3ccccc3C(=O)N2; O=C1c3c
    cccc3N=C(N1)CN(C(C)C2CC2)C    		 2-({[(1S)-1-cyclopropylethyl](methyl)amino}methyl)quinazolin-4(3H)-one
    5126
    47Q
    ZINC000004413485    		 1 C13 H12 N4 O InChI=1S/C13H12N4O/c18-13
    -16-11-5-4-9(7-12(11)17-1
    3)15-8-10-3-1-2-6-14-10/h
    1-7,15H,8H2,(H2,16,17,18);
    MRKXGDLFRQWMOW-UHFFFAOYSA-N    		 c1ccnc(c1)CNc2ccc3c(c2)NC(=O)N3; O=C1Nc2
    ccc(NCc3ccccn3)cc2N1; O=C2Nc1ccc(cc1N2)N
    Cc3ncccc3    		 5-[(pyridin-2-ylmethyl)amino]-1,3-dihydro-2H-benzimidazol-2-one
    5127
    47R    		 1 C6 H14 N2 InChI=1S/C6H14N2/c1-4-8(5
    -2)6(3)7/h7H,4-5H2,1-3H3/
    b7-6-;
    RXSIKRLQGANXCL-SREVYHEPSA-N    		 CCN(CC)C(=N)C; [H]/N=C(/C)\N(CC)CC; CCN(
    CC)C(C)=N; [N@H]=C(N(CC)CC)C    		 (1Z)-N,N-diethylethanimidamide
    5128
    47S
    ZINC000002561227    		 3 C9 H13 N3 O InChI=1S/C9H13N3O/c1-12(2
    )8-5-3-4-7(6-8)9(13)11-10
    /h3-6H,10H2,1-2H3,(H,11,1
    3);
    UBSSYVLPIDYZJC-UHFFFAOYSA-N    		 O=C(c1cc(N(C)C)ccc1)NN; CN(C)c1cccc(c1)C
    (=O)NN    		 3-(dimethylamino)benzohydrazide
    5129
    47T    		 1 C12 H21 N O2 InChI=1S/C12H21NO2/c1-9-4
    -6-10(7-5-9)13-12(14)11-3
    -2-8-15-11/h9-11H,2-8H2,1
    H3,(H,13,14)/t9-,10-,11-/
    m1/s1;
    CVLLQLWAZQCIEJ-GMTAPVOTSA-N    		 C[CH]1CC[CH](CC1)NC(=O)[CH]2CCCO2; CC1CC
    C(CC1)NC(=O)[C@H]2CCCO2; C[C@H]1CC[C@@H]
    (CC1)NC(=O)[C@H]2CCCO2; O=C(NC1CCC(C)CC1
    )C2OCCC2; CC1CCC(CC1)NC(=O)C2CCCO2    		 (2R)-N-(trans-4-methylcyclohexyl)tetrahydrofuran-2-carboxamide
    5130
    47U    		 3 C13 H16 N4 O InChI=1S/C13H16N4O/c1-9-1
    1(10(2)17(3)16-9)8-13(18)
    15-12-6-4-5-7-14-12/h4-7H
    ,8H2,1-3H3,(H,14,15,18);
    OGOQOFZVILXVSY-UHFFFAOYSA-N    		 Cc1c(c(n(n1)C)C)CC(=O)Nc2ccccn2; Cn1nc(C
    )c(CC(=O)Nc2ccccn2)c1C; O=C(Nc1ncccc1)Cc
    2c(n(nc2C)C)C    		 N-(pyridin-2-yl)-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide
    5131
    47V
    CHEMBL2357735
    ZINC000016604776    		 3 C12 H12 N2 O2 InChI=1S/C12H12N2O2/c1-8-
    7-11(9(2)16-8)12(15)14-10
    -3-5-13-6-4-10/h3-7H,1-2H
    3,(H,13,14,15);
    LSWLYNGTJMNMRF-UHFFFAOYSA-N    		 O=C(c1cc(oc1C)C)Nc2ccncc2; Cc1oc(C)c(c1)
    C(=O)Nc2ccncc2; Cc1cc(c(o1)C)C(=O)Nc2ccn
    cc2    		 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide
    5132
    47W    		 1 C24 H27 N3 O2 InChI=1S/C24H25N3O2/c1-28
    -24-16-23(7-6-21(24)18-27
    -12-10-25-11-13-27)29-14-
    2-3-19-4-5-20-8-9-26-17-2
    2(20)15-19/h4-9,15-17,25H
    ,10-14,18H2,1H3/p+2;
    SSBLXEABMBMHKV-UHFFFAOYSA-P    		 COc1cc(ccc1C[NH+]2CC[NH2+]CC2)OCC#Cc3ccc
    4ccncc4c3; COc1cc(OCC#Cc2ccc3ccncc3c2)cc
    c1C[NH+]4CC[NH2+]CC4; O(c3c(ccc(OCC#Cc1c
    c2c(cc1)ccnc2)c3)C[NH+]4CC[NH2+]CC4)C    		 1-(4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}-2-methoxybenzyl)piperazinediium
    5133
    47X
    CHEMBL13486
    ZINC000000391976    		 3 C15 H10 O5 InChI=1S/C15H10O5/c16-9-2
    -3-10-14(6-9)20-7-11(15(1
    0)19)8-1-4-12(17)13(18)5-
    8/h1-7,16-18H;
    DDKGKOOLFLYZDL-UHFFFAOYSA-N    		 c1cc(c(cc1C2=COc3cc(ccc3C2=O)O)O)O; Oc1c
    cc2C(=O)C(=COc2c1)c3ccc(O)c(O)c3    		 3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one
    5134
    47Y    		 5 C13 H20 N4 O InChI=1S/C13H20N4O/c1-9-1
    0(2)18-13-11(9)12(14)17(8
    -15-13)7-5-6-16(3)4/h8,14
    H,5-7H2,1-4H3/b14-12+;
    BVYQUDYGRJSOAT-WYMLVPIESA-N    		 Cc1c(oc2c1C(=N)N(C=N2)CCCN(C)C)C; [H]/N=
    C/1\c2c(c(oc2N=CN1CCCN(C)C)C)C; CN(C)CCC
    N1C=Nc2oc(C)c(C)c2C1=N; N1=CN(C(=[N@H])c
    2c(c(oc12)C)C)CCCN(C)C    		 3-[(4E)-4-imino-5,6-dimethylfuro[2,3-d]pyrimidin-3(4H)-yl]-N,N-dimethylpropan-1-amine
    5135
    47Z
    ZINC000019091727    		 1 C7 H14 N4 InChI=1S/C7H14N4/c1-5(2)6
    (8)7-9-4-10-11(7)3/h4-6H,
    8H2,1-3H3/t6-/m0/s1;
    LUTYSHHATVYMSC-LURJTMIESA-N    		 CC(C)[C@@H](c1ncnn1C)N; CC(C)[C@H](N)c1n
    cnn1C; CC(C)C(c1ncnn1C)N; CC(C)[CH](N)c1
    ncnn1C    		 (1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
    5136
    480
    ZINC000008674155    		 2 C11 H22 O4 InChI=1S/C11H22O4/c1-2-3-
    4-5-6-7-11(14)15-9-10(13)
    8-12/h10,12-13H,2-9H2,1H3
    /t10-/m0/s1;
    GHBFNMLVSPCDGN-JTQLQIEISA-N    		 CCCCCCCC(=O)OC[C@@H](O)CO; O=C(OCC(O)CO)
    CCCCCCC; CCCCCCCC(=O)OCC(CO)O; CCCCCCCC(
    =O)OC[CH](O)CO; CCCCCCCC(=O)OC[C@H](CO)O    		 (2S)-2,3-dihydroxypropyl octanoate
    5137
    481
    ZINC000098208478    		 1 C35 H37 N7 O2 InChI=1S/C35H37N7O2/c1-35
    (2,3)27-12-8-24(9-13-27)3
    3(43)38-29-7-5-6-26(22-29
    )30-23-42-17-16-36-32(42)
    31(39-30)37-28-14-10-25(1
    1-15-28)34(44)41-20-18-40
    (4)19-21-41/h5-17,22-23H,
    18-21H2,1-4H3,(H,37,39)(H
    ,38,43);
    SRCYAPDLHPUGBX-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4c
    cnc4c(n3)Nc5ccc(cc5)C(=O)N6CCN(CC6)C; CN
    1CCN(CC1)C(=O)c2ccc(Nc3nc(cn4ccnc34)c5cc
    cc(NC(=O)c6ccc(cc6)C(C)(C)C)c5)cc2; O=C(
    N1CCN(C)CC1)c6ccc(Nc5nc(c3cccc(NC(=O)c2c
    cc(cc2)C(C)(C)C)c3)cn4ccnc45)cc6    		 4-tert-butyl-N-{3-[8-({4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]phenyl}benzamide
    5138
    482
    CHEMBL458201
    ZINC000000057382    		 5 C10 H15 N O4 InChI=1S/C10H15NO4/c1-2-3
    -7(12)6-9(13)11-8-4-5-15-
    10(8)14/h8H,2-6H2,1H3,(H,
    11,13)/t8-/m0/s1;
    YRYOXRMDHALAFL-QMMMGPOBSA-N    		 CCCC(=O)CC(=O)NC1CCOC1=O; CCCC(=O)CC(=O)
    N[C@H]1CCOC1=O; CCCC(=O)CC(=O)N[CH]1CCOC
    1=O; O=C1OCCC1NC(=O)CC(=O)CCC    		 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide
    5139
    483    		 6 C12 H19 N3 O InChI=1S/C12H19N3O/c1-10-
    2-4-11(5-3-10)14-12(16)8-
    15-7-6-13-9-15/h6-7,9-11H
    ,2-5,8H2,1H3,(H,14,16)/t1
    0-,11-;
    PKHDTDLLHJFDKS-XYPYZODXSA-N    		 CC1CCC(CC1)NC(=O)Cn2ccnc2; O=C(NC1CCC(C)
    CC1)Cn2ccnc2; C[CH]1CC[CH](CC1)NC(=O)Cn2
    ccnc2; C[C@@H]1CC[C@H](CC1)NC(=O)Cn2ccnc
    2    		 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide
    5140
    484
    CHEMBL2171450
    ZINC000095555945    		 1 C31 H40 O3 InChI=1S/C31H40O3/c1-5-8-
    25-19-28(31(34,6-2)7-3)15
    -16-29(25)30-18-24(10-9-2
    2(30)4)12-11-23-13-14-26(
    20-32)27(17-23)21-33/h9-1
    0,13-19,32-34H,5-8,11-12,
    20-21H2,1-4H3;
    ONKMRBXENJVARV-UHFFFAOYSA-N    		 CCCc1cc(ccc1c2cc(ccc2C)CCc3ccc(c(c3)CO)C
    O)C(CC)(CC)O; CCCc1cc(ccc1c2cc(CCc3ccc(C
    O)c(CO)c3)ccc2C)C(O)(CC)CC; OCc1cc(ccc1C
    O)CCc3ccc(c(c2ccc(cc2CCC)C(O)(CC)CC)c3)C    		 3-(5'-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol
    5141
    485
    CHEMBL163022
    ZINC000006488790    		 1 C17 H24 N2 O8 InChI=1S/C17H24N2O8/c1-7-
    12(21)13(22)14(23)15(27-7
    )11(17(25)26)19-16(24)10(
    18)6-8-2-4-9(20)5-3-8/h2-
    5,7,10-15,20-23H,6,18H2,1
    H3,(H,19,24)(H,25,26)/t7-
    ,10+,11+,12+,13+,14-,15+/
    m1/s1;
    KUCHJUZRDGYEDY-HRNUQJICSA-N    		 C[CH]1O[CH]([CH](O)[CH](O)[CH]1O)[CH](NC
    (=O)[CH](N)Cc2ccc(O)cc2)C(O)=O; O=C(O)C(
    NC(=O)C(N)Cc1ccc(O)cc1)C2OC(C(O)C(O)C2O)
    C; CC1C(C(C(C(O1)C(C(=O)O)NC(=O)C(Cc2ccc
    (cc2)O)N)O)O)O; C[C@@H]1[C@@H]([C@@H]([C
    @H]([C@@H](O1)[C@@H](C(=O)O)NC(=O)[C@H](
    Cc2ccc(cc2)O)N)O)O)O; C[C@H]1O[C@H]([C@H
    ](O)[C@@H](O)[C@H]1O)[C@H](NC(=O)[C@@H](
    N)Cc2ccc(O)cc2)C(O)=O    		 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YL)- ACETIC ACID;
    SB-284485
    5142
    486
    CHEMBL1276308
    DB00834
    ZINC000003831128    		 13 C29 H35 N O2 InChI=1S/C29H35NO2/c1-5-1
    5-29(32)16-14-26-24-12-8-
    20-17-22(31)11-13-23(20)2
    7(24)25(18-28(26,29)2)19-
    6-9-21(10-7-19)30(3)4/h6-
    7,9-10,17,24-26,32H,8,11-
    14,16,18H2,1-4H3/t24-,25+
    ,26-,28-,29-/m0/s1;
    VKHAHZOOUSRJNA-GCNJZUOMSA-N    		 O=C5C=C4C(=C3C(c1ccc(N(C)C)cc1)CC2(C(CCC
    2(C#CC)O)C3CC4)C)CC5; CC#CC1(CCC2C1(CC(C
    3=C4CCC(=O)C=C4CCC23)c5ccc(cc5)N(C)C)C)O
    ; CC#C[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CCC4
    =C3[CH](C[C]12C)c5ccc(cc5)N(C)C; CC#C[C@
    @]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)
    C=C4CC[C@@H]23)c5ccc(cc5)N(C)C)C)O; CC#C
    [C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C
    3[C@H](C[C@]12C)c5ccc(cc5)N(C)C    		 11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE;
    RU-486;
    MIFEPRISTONE
    5143
    487
    ZINC000009722332    		 1 C13 H24 N6 InChI=1S/C13H24N6/c1-10(1
    9-8-6-4-5-7-9-19)11-15-12
    (14)17-13(16-11)18(2)3/h1
    0H,4-9H2,1-3H3,(H2,14,15,
    16,17)/t10-/m0/s1;
    VXAHGJQOHMSESG-JTQLQIEISA-N    		 CC(c1nc(nc(n1)N(C)C)N)N2CCCCCC2; C[C@@H]
    (c1nc(nc(n1)N(C)C)N)N2CCCCCC2; C[CH](N1C
    CCCCC1)c2nc(N)nc(n2)N(C)C; C[C@H](N1CCCC
    CC1)c2nc(N)nc(n2)N(C)C; n1c(nc(nc1C(N2CC
    CCCC2)C)N(C)C)N    		 6-[(1S)-1-(azepan-1-yl)ethyl]-N,N-dimethyl-1,3,5-triazine-2,4-diamine
    5144
    488
    CHEMBL3099904    		 0 C14 H16 N2 O3 S2 InChI=1S/C14H16N2O3S2/c1-
    16-10(14(18)19)7-21-13(16
    )9-6-20-12(15-9)8-4-2-3-5
    -11(8)17/h2-5,9-10,13,17H
    ,6-7H2,1H3,(H,18,19)/t9-,
    10+,13-/m1/s1;
    NYBZAGXTZXPYND-GBIKHYSHSA-N    		 O=C(O)C1N(C)C(SC1)C2N=C(SC2)c3ccccc3O; C
    N1[C@@H](CS[C@@H]1[C@H]2CSC(=N2)c3ccccc3
    O)C(O)=O; CN1C(CSC1C2CSC(=N2)c3ccccc3O)C
    (=O)O; CN1[C@@H](CS[C@@H]1[C@H]2CSC(=N2)
    c3ccccc3O)C(=O)O; CN1[CH](CS[CH]1[CH]2CS
    C(=N2)c3ccccc3O)C(O)=O    		 (2R,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid;
    Pyochelin
    5145
    489
    ZINC000002040652    		 3 C8 H10 F N O InChI=1S/C8H10FNO/c9-7-3-
    1-6(2-4-7)8(11)5-10/h1-4,
    8,11H,5,10H2/t8-/m1/s1;
    LPKXWVNNGWDLMT-MRVPVSSYSA-N    		 c1cc(ccc1[C@@H](CN)O)F; NC[CH](O)c1ccc(F
    )cc1; c1cc(ccc1C(CN)O)F; NC[C@@H](O)c1cc
    c(F)cc1; Fc1ccc(cc1)C(O)CN    		 (1S)-2-amino-1-(4-fluorophenyl)ethanol
    5146
    48B
    CHEMBL523991
    ZINC000039280064    		 1 C23 H17 Cl F N5 O2 InChI=1S/C23H17ClFN5O2/c2
    4-19-4-2-1-3-18(19)22(32)
    28-15-7-5-14(6-8-15)27-21
    -20(25)13-26-23(30-21)29-
    16-9-11-17(31)12-10-16/h1
    -13,31H,(H,28,32)(H2,26,2
    7,29,30);
    ZYURNHOEBWWJHI-UHFFFAOYSA-N    		 Clc1ccccc1C(=O)Nc2ccc(cc2)Nc3nc(ncc3F)Nc
    4ccc(O)cc4; c1ccc(c(c1)C(=O)Nc2ccc(cc2)N
    c3c(cnc(n3)Nc4ccc(cc4)O)F)Cl; Oc1ccc(Nc2
    ncc(F)c(Nc3ccc(NC(=O)c4ccccc4Cl)cc3)n2)c
    c1    		 2-chloro-N-[4-({5-fluoro-2-[(4-hydroxyphenyl)amino]pyrimidin-4-yl}amino)phenyl]benzamide
    5147
    48C
    ZINC000263620356    		 1 C12 H18 N4 O6 InChI=1S/C12H18N4O6/c1-5(
    13)10(20)14-4-6-8(18)9(19
    )11(22-6)16-3-2-7(17)15-1
    2(16)21/h2-3,5-6,8-9,11,1
    8-19H,4,13H2,1H3,(H,14,20
    )(H,15,17,21)/t5-,6-,8-,9
    -,11-/m1/s1;
    DKBBANYKDGGYBY-LODYRLCVSA-N    		 CC(C(=O)NCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O
    )N; C[C@H](C(=O)NC[C@@H]1[C@H]([C@H]([C@
    @H](O1)N2C=CC(=O)NC2=O)O)O)N; C[CH](N)C(
    =O)NC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)
    NC2=O; O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CNC
    (=O)C(N)C; C[C@@H](N)C(=O)NC[C@H]1O[C@H]
    ([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O    		 5'-(D-alanylamino)-5'-deoxyuridine
    5148
    48D
    ZINC000058633080    		 0 C17 H28 O3 InChI=1S/C17H28O3/c1-13-1
    0-11-15(18)8-6-4-5-7-9-16
    (20-3)17(19)14(2)12-13/h7
    ,9,12,14,16-17,19H,4-6,8,
    10-11H2,1-3H3/b9-7+,13-12
    +/t14-,16-,17-/m0/s1;
    GNVGUUJMZICZND-MGPSKUMVSA-N    		 C[C@H]1/C=C(/CCC(=O)CCCC/C=C/[C@@H]([C@H
    ]1O)OC)\C; CO[CH]1C=CCCCCC(=O)CCC(=C[CH]
    (C)[CH]1O)C; CC1C=C(CCC(=O)CCCCC=CC(C1O)
    OC)C; CO[C@H]1\C=C\CCCCC(=O)CCC(=C/[C@H]
    (C)[C@@H]1O)/C    		 (4E,6S,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-one
    5149
    48E
    ZINC000263620414    		 1 C20 H22 N6 O7 InChI=1S/C20H22N6O7/c27-1
    0-13(26-9-12(23-24-26)11-
    4-2-1-3-5-11)18(31)21-8-1
    4-16(29)17(30)19(33-14)25
    -7-6-15(28)22-20(25)32/h1
    -7,9,13-14,16-17,19,27,29
    -30H,8,10H2,(H,21,31)(H,2
    2,28,32)/t13-,14-,16-,17-
    ,19-/m1/s1;
    FHKBVNPNDGIXHL-RKVZRBGQSA-N    		 c1ccc(cc1)c2cn(nn2)[C@H](CO)C(=O)NC[C@@H
    ]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)
    O)O; OC[C@@H](n1cc(nn1)c2ccccc2)C(=O)NC[
    C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)N
    C4=O; c1ccc(cc1)c2cn(nn2)C(CO)C(=O)NCC3C
    (C(C(O3)N4C=CC(=O)NC4=O)O)O; OC[CH](n1cc
    (nn1)c2ccccc2)C(=O)NC[CH]3O[CH]([CH](O)[
    CH]3O)N4C=CC(=O)NC4=O; O=C1NC(=O)N(C=C1)
    C2OC(C(O)C2O)CNC(=O)C(n4nnc(c3ccccc3)c4)
    CO    		 5'-deoxy-5'-{[(2R)-3-hydroxy-2-(4-phenyl-1H-1,2,3-triazol-1-yl)propanoyl]amino}uridine
    5150
    48F
    ZINC000584904643    		 18 C15 H23 N5 O14 P2 InChI=1S/C15H23N5O14P2/c1
    6-13-9-14(18-4-17-13)20(5
    -19-9)15-12(26)11(25)8(33
    -15)3-32-36(29,30)34-35(2
    7,28)31-2-7(23)10(24)6(22
    )1-21/h4-5,7-8,10-12,15,2
    1,23-26H,1-3H2,(H,27,28)(
    H,29,30)(H2,16,17,18)/t7-
    ,8-,10+,11-,12-,15-/m1/s1;
    HMVGRTYSZXZGQZ-GHVQHMAVSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC(C(C(=O)CO)O)O)O)O)N; Nc1ncnc
    2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(
    =O)OC[CH](O)[CH](O)C(=O)CO)[CH](O)[CH]3O
    ; O=C(CO)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3
    OC(n2cnc1c(ncnc12)N)C(O)C3O; Nc1ncnc2n(c
    nc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=
    O)OC[C@@H](O)[C@@H](O)C(=O)CO)[C@@H](O)[
    C@H]3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@H
    ]([C@H](C(=O)CO)O)O)O)O)N    		 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R)-2,3,5-tris(oxidanyl)-4-oxidanylidene-pentyl] hydrogen phosphate
    5151
    48G
    CHEMBL3589098    		 2 C61 H106 N2 O10 InChI=1S/C61H106N2O10/c1-
    3-5-7-9-11-13-15-17-18-19
    -20-21-22-23-24-25-26-27-
    29-31-33-35-37-46-55(65)6
    2-52(56(66)53(64)45-36-34
    -32-30-28-16-14-12-10-8-6
    -4-2)47-71-60-59(69)58(68
    )57(67)54(73-60)48-72-61(
    70)63-51-44-40-42-49-41-3
    8-39-43-50(49)51/h38-44,5
    2-54,56-60,64,66-69H,3-37
    ,45-48H2,1-2H3,(H,62,65)(
    H,63,70)/t52-,53+,54+,56-
    ,57-,58-,59+,60-/m0/s1;
    FWXGYYGDUQYCLV-DBQLOCGYSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO
    [C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=
    O)Nc2cccc3c2cccc3)O)O)O)[C@@H]([C@@H](CC
    CCCCCCCCCCCC)O)O; CCCCCCCCCCCCCCCCCCCCCC
    CCCC(=O)N[CH](CO[CH]1O[CH](COC(=O)Nc2ccc
    c3ccccc23)[CH](O)[CH](O)[CH]1O)[CH](O)[C
    H](O)CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCC
    CCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O
    )Nc2cccc3ccccc23)[C@H](O)[C@H](O)[C@H]1O
    )[C@H](O)[C@H](O)CCCCCCCCCCCCCC; CCCCCCC
    CCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1
    )COC(=O)Nc2cccc3c2cccc3)O)O)O)C(C(CCCCCC
    CCCCCCCC)O)O; O=C(OCC1OC(OCC(NC(=O)CCCCC
    CCCCCCCCCCCCCCCCCCCC)C(O)C(O)CCCCCCCCCCC
    CCC)C(O)C(O)C1O)Nc3c2ccccc2ccc3    		 N-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(naphthalen-1-ylcarbamoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
    5152
    48H
    ZINC000584904644    		 13 C17 H24 N6 O14 P2 InChI=1S/C17H24N6O14P2/c1
    -7(19-2-10(25)26)12(27)8(
    24)3-34-38(30,31)37-39(32
    ,33)35-4-9-13(28)14(29)17
    (36-9)23-6-22-11-15(18)20
    -5-21-16(11)23/h5-6,8-9,1
    3-14,17,24,28-29H,2-4H2,1
    H3,(H,25,26)(H,30,31)(H,3
    2,33)(H2,18,20,21)/b19-7+
    /t8-,9-,13-,14-,17-/m1/s1;
    IOANXAZHBCZCOH-NTPWJJDISA-N    		 CC(=NCC(=O)O)C(=O)C(COP(=O)(O)OP(=O)(O)O
    CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O; CC(=NC
    C(O)=O)C(=O)[CH](O)CO[P](O)(=O)O[P](O)(=
    O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)n
    cnc23; O=C(O)C/N=C(/C(=O)C(O)COP(=O)(O)O
    P(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)
    C; CC(=NCC(O)=O)C(=O)[C@H](O)CO[P](O)(=O
    )O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H
    ]1O)n2cnc3c(N)ncnc23; C/C(=N\CC(=O)O)/C(
    =O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C
    @H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O    		 2-[(E)-[(4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-3-oxidanylidene-pentan-2-ylidene]amino]ethanoic acid
    5153
    48I
    CHEMBL161556
    ZINC000013761141    		 2 C13 H10 Cl N3 O6 InChI=1S/C13H10ClN3O6/c14
    -9-2-1-8(5-10(9)17(22)23)
    6-16-11(18)3-4-15(13(16)2
    1)7-12(19)20/h1-5H,6-7H2,
    (H,19,20);
    SRSCMKAWNIMFBH-UHFFFAOYSA-N    		 OC(=O)CN1C=CC(=O)N(Cc2ccc(Cl)c(c2)[N+]([
    O-])=O)C1=O; [O-][N+](=O)c1c(Cl)ccc(c1)C
    N2C(=O)C=CN(C2=O)CC(=O)O; c1cc(c(cc1CN2C
    (=O)C=CN(C2=O)CC(=O)O)[N+](=O)[O-])Cl    		 [3-(4-chloro-3-nitrobenzyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]acetic acid
    5154
    48J
    ZINC000006660936    		 3 C2 H4 O4 InChI=1S/C2H4O4/c3-1(4)2(
    5)6/h1,3-4H,(H,5,6);
    GOCCREQJUBABAL-UHFFFAOYSA-N    		 O=C(O)C(O)O; C(C(=O)O)(O)O; OC(O)C(O)=O dihydroxyacetic acid;
    glyoxylate hydrate
    5155
    48K
    CHEMBL1964248
    ZINC000013470494    		 1 C19 H22 N4 O3 S InChI=1S/C19H22N4O3S/c1-2
    3(2)12-11-21-27(25,26)15-
    9-7-14(8-10-15)20-13-17-1
    6-5-3-4-6-18(16)22-19(17)
    24/h3-10,13,20-21H,11-12H
    2,1-2H3,(H,22,24)/b17-13-;
    CZOHIJSWNBOVJE-LGMDPLHJSA-N    		 CN(C)CCNS(=O)(=O)c1ccc(cc1)NC=C2c3ccccc3
    NC2=O; CN(C)CCN[S](=O)(=O)c1ccc(NC=C2C(=
    O)Nc3ccccc23)cc1; CN(C)CCN[S](=O)(=O)c1c
    cc(N\C=C2/C(=O)Nc3ccccc23)cc1; CN(C)CCNS
    (=O)(=O)c1ccc(cc1)N/C=C\2/c3ccccc3NC2=O;
    O=S(=O)(NCCN(C)C)c1ccc(cc1)N/C=C3/c2ccc
    cc2NC3=O    		 N-[2-(dimethylamino)ethyl]-4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}benzenesulfonamide
    5156
    48L
    ZINC000263620538    		 1 C30 H29 Br Cl F N4 O4 InChI=1S/C30H29BrClFN4O4/
    c1-17(2)41-25-15-21(40-3)
    9-10-22(25)29-35-27(23-14
    -19(31)6-11-24(23)33)28(1
    8-4-7-20(32)8-5-18)37(29)
    30(39)36-13-12-34-26(38)1
    6-36/h4-11,14-15,17,27-28
    H,12-13,16H2,1-3H3,(H,34,
    38)/t27-,28+/m0/s1;
    HYPWYUYQMBEAQR-WUFINQPMSA-N    		 COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(
    =O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cc(Br)ccc
    5F; CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC
    (=O)C3)c4ccc(cc4)Cl)c5cc(ccc5F)Br)OC; CC
    (C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CC
    NC(=O)C3)c4ccc(cc4)Cl)c5cc(ccc5F)Br)OC;
    COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O
    )N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cc(Br)ccc5F
    ; N4=C(c1ccc(cc1OC(C)C)OC)N(C(N2CCNC(=O)
    C2)=O)C(c3ccc(cc3)Cl)C4c5cc(ccc5F)Br    		 4-({(4S,5R)-4-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one
    5157
    48M
    ZINC000263621141    		 1 C30 H27 Cl2 N5 O3 InChI=1S/C30H27Cl2N5O3/c1
    -18(2)40-25-14-19(16-33)6
    -11-24(25)29-35-27(21-4-3
    -5-23(32)15-21)28(20-7-9-
    22(31)10-8-20)37(29)30(39
    )36-13-12-34-26(38)17-36/
    h3-11,14-15,18,27-28H,12-
    13,17H2,1-2H3,(H,34,38)/t
    27-,28+/m0/s1;
    VRTRTFOMZBUCBE-WUFINQPMSA-N    		 CC(C)Oc1cc(ccc1C2=N[CH]([CH](N2C(=O)N3CC
    NC(=O)C3)c4ccc(Cl)cc4)c5cccc(Cl)c5)C#N;
    CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3
    CCNC(=O)C3)c4ccc(Cl)cc4)c5cccc(Cl)c5)C#N
    ; CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)
    N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cccc(c5)Cl)C
    #N; CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC
    (=O)C3)c4ccc(cc4)Cl)c5cccc(c5)Cl)C#N    		 4-[(4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-1-(3-oxidanylidenepiperazin-1-yl)carbonyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxy-benzenecarbonitrile
    5158
    48N
    ZINC000584904641    		 4 C17 H24 N6 O14 P2 InChI=1S/C17H24N6O14P2/c1
    -7(19-2-10(25)26)12(27)8(
    24)3-34-38(30,31)37-39(32
    ,33)35-4-9-13(28)14(29)17
    (36-9)23-6-22-11-15(18)20
    -5-21-16(11)23/h2,5-9,13-
    14,17,24,28-29H,3-4H2,1H3
    ,(H,25,26)(H,30,31)(H,32,
    33)(H2,18,20,21)/b19-2+/t
    7-,8+,9+,13+,14+,17+/m0/s
    1;
    DLIOKNCFMMUGKN-VGULMVRRSA-N    		 O=C(O)/C=N/C(C(=O)C(O)COP(=O)(O)OP(=O)(O
    )OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C; C[CH
    ](N=CC(O)=O)C(=O)[CH](O)CO[P](O)(=O)O[P]
    (O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3
    c(N)ncnc23; C[C@H](N=CC(O)=O)C(=O)[C@H](
    O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H](
    [C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; CC(C(
    =O)C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2c
    nc3c2ncnc3N)O)O)O)N=CC(=O)O; C[C@@H](C(=
    O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@
    H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O)
    /N=C/C(=O)O    		 (2E)-2-[(2S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-3-oxidanylidene-pentan-2-yl]iminoethanoic acid
    5159
    48O
    ZINC000263620278    		 1 C12 H17 N6 O6 InChI=1S/C12H16N6O6/c1-5(
    16-17-13)10(22)14-4-6-8(2
    0)9(21)11(24-6)18-3-2-7(1
    9)15-12(18)23/h2-3,5-6,8-
    9,11,13,20-21H,4H2,1H3,(H
    -,14,15,19,22,23)/p+1/t5-
    ,6+,8+,9+,11+/m0/s1;
    BMVPLHCMGOWMGY-DANLAGSESA-O    		 CC(C(=O)NCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O
    )N=[N+]=N; C[CH](N=[N+]=N)C(=O)NC[CH]1O[
    CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O; C[C@H
    ](N=[N+]=N)C(=O)NC[C@H]1O[C@H]([C@H](O)[
    C@@H]1O)N2C=CC(=O)NC2=O; CC(C(=O)NC[C@@H
    ]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)
    O)O)N=[N+]=N; O=C1NC(=O)N(C=C1)C2OC(C(O)
    C2O)CNC(=O)C(/N=[N+]=[N@H])C    		 5'-deoxy-5'-{[(2S)-2-(triaza-1,2-dien-2-ium-1-yl)propanoyl]amino}uridine
    5160
    48P
    CHEMBL3233396
    ZINC000098208479    		 1 C8 H12 O6 InChI=1S/C8H12O6/c9-3-4-1
    -8(14,7(12)13)2-5(10)6(4)
    11/h1,5-6,9-11,14H,2-3H2,
    (H,12,13)/t5-,6-,8+/m1/s1;
    QZOLOUIVSUKSKM-JKMUOGBPSA-N    		 OCC1=C[C](O)(C[CH](O)[CH]1O)C(O)=O; C1[C
    @H]([C@@H](C(=C[C@]1(C(=O)O)O)CO)O)O; C1
    C(C(C(=CC1(C(=O)O)O)CO)O)O; OCC1=C[C@](O
    )(C[C@@H](O)[C@@H]1O)C(O)=O; O=C(O)C1(O)
    C=C(CO)C(O)C(O)C1    		 (1R,4R,5R)-1,4,5-trihydroxy-3-hydroxymethylcyclohex-2-ene-1-carboxylic acid
    5161
    48Q
    ZINC000263621082    		 4 C39 H52 N4 O4 InChI=1S/C39H52N4O4/c1-6-
    19-43(20-7-2)38(46)31-24-
    30(25-33(26-31)42-21-12-9
    -13-22-42)37(45)41-35(23-
    29-15-10-8-11-16-29)36(44
    )28-40-39(3,4)32-17-14-18
    -34(27-32)47-5/h8,10-11,1
    4-18,23-27,36,40,44H,6-7,
    9,12-13,19-22,28H2,1-5H3,
    (H,41,45)/b35-23-/t36-/m1
    /s1;
    UCBMZABMPAPJRC-LMOGZCTNSA-N    		 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N\C(=C/c2c
    cccc2)[C@H](O)CNC(C)(C)c3cccc(OC)c3)N4CC
    CCC4; CCCN(CCC)C(=O)c1cc(cc(c1)N2CCCCC2)
    C(=O)NC(=Cc3ccccc3)C(CNC(C)(C)c4cccc(c4)
    OC)O; CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(=
    Cc2ccccc2)[CH](O)CNC(C)(C)c3cccc(OC)c3)N
    4CCCCC4; CCCN(CCC)C(=O)c1cc(cc(c1)N2CCCC
    C2)C(=O)N/C(=C\c3ccccc3)/[C@@H](CNC(C)(C
    )c4cccc(c4)OC)O    		 ~{N}1-[(~{Z},3~{R})-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-but-1-en-2-yl]-5-piperidin-1-yl-~{N}3,~{N}3-dipropyl-benzene-1,3-dicarboxamide
    5162
    48R
    ZINC000263620436    		 2 C18 H18 N2 O4 S InChI=1S/C18H18N2O4S/c1-1
    2(18(21)20-25(2,22)23)11-
    24-19-17-15-9-5-3-7-13(15
    )14-8-4-6-10-16(14)17/h3-
    10,12H,11H2,1-2H3,(H,20,2
    1)/t12-/m1/s1;
    FRTXAYQPEDIBAD-GFCCVEGCSA-N    		 CC(CON=C1c2ccccc2-c3c1cccc3)C(=O)NS(=O)(
    =O)C; C[C@H](CON=C1c2ccccc2-c3c1cccc3)C(
    =O)NS(=O)(=O)C; C[CH](CON=C1c2ccccc2c3cc
    ccc13)C(=O)N[S](C)(=O)=O; O=S(=O)(NC(=O)
    C(C)CO\N=C3/c1ccccc1c2c3cccc2)C; C[C@H](
    CON=C1c2ccccc2c3ccccc13)C(=O)N[S](C)(=O)
    =O    		 (2R)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methyl-N-(methylsulfonyl)propanamide
    5163
    48S
    ZINC000230570987    		 2 C12 H18 N O5 P InChI=1S/C12H18NO5P/c1-9-
    3-5-10(6-4-9)11(8-19(16,1
    7)18)7-12(14)13(2)15/h3-6
    ,11,15H,7-8H2,1-2H3,(H2,1
    6,17,18)/t11-/m0/s1;
    WSGLUPNSGLKEIM-NSHDSACASA-N    		 Cc1ccc(cc1)[C@@H](CC(=O)N(C)O)CP(=O)(O)O
    ; O=P(O)(O)CC(c1ccc(cc1)C)CC(=O)N(O)C; C
    N(O)C(=O)C[C@@H](C[P](O)(O)=O)c1ccc(C)cc
    1; Cc1ccc(cc1)C(CC(=O)N(C)O)CP(=O)(O)O;
    CN(O)C(=O)C[CH](C[P](O)(O)=O)c1ccc(C)cc1    		 [(2R)-4-[hydroxy(methyl)amino]-2-(4-methylphenyl)-4-oxobutyl]phosphonic acid
    5164
    48T
    ZINC000029208575    		 2 C24 H27 N3 O7 S InChI=1S/C24H27N3O7S/c25-
    18(24(33)34)10-11-21(29)2
    7-19(23(32)26-12-22(30)31
    )13-35-14-20(28)17-8-6-16
    (7-9-17)15-4-2-1-3-5-15/h
    1-9,18-19H,10-14,25H2,(H,
    26,32)(H,27,29)(H,30,31)(
    H,33,34)/t18-,19-/m0/s1;
    JIZFTRGOFNRYSA-OALUTQOASA-N    		 c1ccc(cc1)c2ccc(cc2)C(=O)CSCC(C(=O)NCC(=
    O)O)NC(=O)CCC(C(=O)O)N; O=C(c2ccc(c1cccc
    c1)cc2)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O
    )O)N; N[C@@H](CCC(=O)N[C@@H](CSCC(=O)c1c
    cc(cc1)c2ccccc2)C(=O)NCC(O)=O)C(O)=O; c1
    ccc(cc1)c2ccc(cc2)C(=O)CSC[C@@H](C(=O)NC
    C(=O)O)NC(=O)CC[C@@H](C(=O)O)N; N[CH](CC
    C(=O)N[CH](CSCC(=O)c1ccc(cc1)c2ccccc2)C(
    =O)NCC(O)=O)C(O)=O    		 L-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cysteinylglycine
    5165
    48U
    CHEMBL607085
    ZINC000045387787    		 1 C19 H19 Cl F N3 O4 S2 InChI=1S/C19H19ClFN3O4S2/
    c1-23(2)18(25)12-3-5-16(1
    4(21)11-12)24-9-7-15(19(2
    4)26)22-30(27,28)10-8-13-
    4-6-17(20)29-13/h3-6,8,10
    -11,15,22H,7,9H2,1-2H3/b1
    0-8+/t15-/m0/s1;
    YVFKLOGRKAMHKF-HQPKTYMTSA-N    		 CN(C)C(=O)c1ccc(N2CC[C@H](N[S](=O)(=O)\C
    =C\c3sc(Cl)cc3)C2=O)c(F)c1; CN(C)C(=O)c1
    ccc(N2CC[CH](N[S](=O)(=O)C=Cc3sc(Cl)cc3)
    C2=O)c(F)c1; CN(C)C(=O)c1ccc(c(c1)F)N2CC
    C(C2=O)NS(=O)(=O)C=Cc3ccc(s3)Cl; CN(C)C(
    =O)c1ccc(c(c1)F)N2CC[C@@H](C2=O)NS(=O)(=
    O)/C=C/c3ccc(s3)Cl; Clc3sc(/C=C/S(=O)(=O
    )NC2C(=O)N(c1ccc(C(=O)N(C)C)cc1F)CC2)cc3    		 4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide;
    GTC000101
    5166
    48V
    ZINC000006360488    		 0 C5 H10 N2 O3 S InChI=1S/C5H10N2O3S/c6-3(
    5(7)10)1-11-2-4(8)9/h3H,1
    -2,6H2,(H2,7,10)(H,8,9)/t
    3-/m0/s1;
    ZCLNAXHSEATOAW-VKHMYHEASA-N    		 O=C(N)C(N)CSCC(=O)O; N[C@@H](CSCC(O)=O)C
    (N)=O; C(C(C(=O)N)N)SCC(=O)O; C([C@@H](C
    (=O)N)N)SCC(=O)O; N[CH](CSCC(O)=O)C(N)=O    		 {[(2R)-2,3-diamino-3-oxopropyl]sulfanyl}acetic acid
    5167
    48W
    ZINC000033991173    		 1 C23 H27 Cl N4 O5 S InChI=1S/C23H27ClN4O5S/c1
    -15(22(30)27-9-8-21(29)26
    (2)11-12-27)28-10-7-20(23
    (28)31)25-34(32,33)19-6-4
    -16-13-18(24)5-3-17(16)14
    -19/h3-6,13-15,20,25H,7-1
    2H2,1-2H3/t15-,20-/m0/s1;
    USQCUKQZXOWUDF-YWZLYKJASA-N    		 CC(C(=O)N1CCC(=O)N(CC1)C)N2CCC(C2=O)NS(=
    O)(=O)c3ccc4cc(ccc4c3)Cl; C[C@@H](C(=O)N
    1CCC(=O)N(CC1)C)N2CC[C@@H](C2=O)NS(=O)(=
    O)c3ccc4cc(ccc4c3)Cl; C[CH](N1CC[CH](N[S
    ](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4
    CCN(C)C(=O)CC4; C[C@H](N1CC[C@H](N[S](=O
    )(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCN(
    C)C(=O)CC4; O=C4N(C)CCN(C(=O)C(N3C(=O)C(
    NS(=O)(=O)c2cc1ccc(Cl)cc1cc2)CC3)C)CC4    		 6-chloro-N-{(3S)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulf onamide;
    GTC000398
    5168
    48X    		 1 C3 H7 O6 P InChI=1S/C3H7O6P/c4-3(5)1
    -2-9-10(6,7)8/h1-2H2,(H,4
    ,5)(H2,6,7,8);
    QMMAAPSPIPKBBV-UHFFFAOYSA-N    		 OC(=O)CCO[P](O)(O)=O; C(COP(=O)(O)O)C(=O
    )O; O=P(OCCC(=O)O)(O)O    		 3-(phosphonooxy)propanoic acid
    5169
    48Y
    CHEMBL375897    		 8 C7 H10 O7 InChI=1S/C7H10O7/c8-4(9)2
    -1-3(6(11)12)5(10)7(13)14
    /h3,5,10H,1-2H2,(H,8,9)(H
    ,11,12)(H,13,14)/t3-,5+/m
    0/s1;
    OEJZZCGRGVFWHK-WVZVXSGGSA-N    		 O[CH]([CH](CCC(O)=O)C(O)=O)C(O)=O; O=C(O
    )C(CCC(=O)O)C(O)C(=O)O; C(CC(=O)O)C(C(C(
    =O)O)O)C(=O)O; C(CC(=O)O)[C@@H]([C@H](C(
    =O)O)O)C(=O)O; O[C@H]([C@H](CCC(O)=O)C(O
    )=O)C(O)=O    		 (1R,2S)-1-hydroxybutane-1,2,4-tricarboxylic acid
    5170
    48Z    		 2 C5 H10 F O6 P S InChI=1S/C5H10FO6PS/c6-3-
    4(7)2(12-5(3)8)1-11-13(9,
    10)14/h2-5,7-8H,1H2,(H2,9
    ,10,14)/t2-,3+,4-,5+/m1/s
    1;
    ACXIGHNBDAUOFX-LECHCGJUSA-N    		 O[C@H]1O[C@H](CO[P](O)(S)=O)[C@@H](O)[C@
    @H]1F; O[CH]1O[CH](CO[P](O)(S)=O)[CH](O)
    [CH]1F; C([C@@H]1[C@H]([C@@H]([C@H](O1)O
    )F)O)O[P@](=O)(O)S; FC1C(O)C(OC1O)COP(=O
    )(O)S; C(C1C(C(C(O1)O)F)O)OP(=O)(O)S    		 2-deoxy-2-fluoro-5-O-thiophosphono-alpha-D-arabinofuranose
    5171
    490
    ZINC000203732071    		 1 C25 H23 N5 O2 InChI=1S/C25H23N5O2/c1-28
    -13-18(9-12-24(28)31)21-1
    4-30(3)27-22(21)15-32-19-
    10-7-17(8-11-19)20-5-4-6-
    23-25(20)26-16-29(23)2/h4
    -14,16H,15H2,1-3H3;
    NFDOFMKFLYRKFC-UHFFFAOYSA-N    		 O=C5C=CC(c1cn(nc1COc4ccc(c3cccc2n(cnc23)
    C)cc4)C)=CN5C; Cn1cc(c(COc2ccc(cc2)c3ccc
    c4n(C)cnc34)n1)C5=CN(C)C(=O)C=C5; Cn1cc(
    c(n1)COc2ccc(cc2)c3cccc4c3ncn4C)C5=CN(C(
    =O)C=C5)C    		 1-methyl-5-(1-methyl-3-{[4-(1-methyl-1H-benzimidazol-4-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one
    5172
    491
    ZINC000137019345    		 2 C11 H20 N O11 P InChI=1S/C11H20NO11P/c1-4
    (10(16)17)21-9-7(12-5(2)1
    4)11(23-24(18,19)20)22-6(
    3-13)8(9)15/h4,6-9,11,13,
    15H,3H2,1-2H3,(H,12,14)(H
    ,16,17)(H2,18,19,20)/t4-,
    6-,7-,8-,9-,11-/m1/s1;
    DTSXRQWOCZUNPL-YVNCZSHWSA-N    		 CC(C(=O)O)OC1C(C(OC(C1O)CO)OP(=O)(O)O)NC
    (=O)C; C[CH](O[CH]1[CH](O)[CH](CO)O[CH](
    O[P](O)(O)=O)[CH]1NC(C)=O)C(O)=O; C[C@@H
    ](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P](O
    )(O)=O)[C@@H]1NC(C)=O)C(O)=O; C[C@H](C(=
    O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)
    CO)OP(=O)(O)O)NC(=O)C; O=C(O)C(OC1C(O)C(
    OC(OP(=O)(O)O)C1NC(=O)C)CO)C    		 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-alpha-D-glucopyranose;
    2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-alpha-D-glucopyranose;
    N-acetyl-3-O-[(1R)-1-carboxyethyl]-1-O-phosphono-alpha-D-glucosamine;
    2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-alpha-D-glucose;
    2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-D-glucose;
    2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-glucose
    5173
    492
    CHEMBL538940
    DB07094
    ZINC000000158800    		 1 C9 H9 N S2 InChI=1S/C9H9NS2/c10-6-7-
    3-4-9(12-7)8-2-1-5-11-8/h
    1-5H,6,10H2;
    FHYTVXBZSXZMGD-UHFFFAOYSA-N    		 NCc1sc(cc1)c2sccc2; s2c(c1sc(cc1)CN)ccc2
    ; c1cc(sc1)c2ccc(s2)CN    		 1-(2,2'-bithiophen-5-yl)methanamine;
    (5-thiophen-2-ylthiophen-2-yl)methylamine
    5174
    493
    CHEMBL436462
    DB01908
    ZINC000027559719    		 1 C32 H36 N3 O9 P InChI=1S/C32H36N3O9P/c1-2
    1(36)33-27(17-23-12-15-28
    (44-20-30(37)38)29(18-23)
    45(41,42)43)31(39)34-26-9
    -5-6-16-35(32(26)40)19-22
    -10-13-25(14-11-22)24-7-3
    -2-4-8-24/h2-4,7-8,10-15,
    18,26-27H,5-6,9,16-17,19-
    20H2,1H3,(H,33,36)(H,34,3
    9)(H,37,38)(H2,41,42,43)/
    t26-,27-/m0/s1;
    MWEWSHNGVWABKG-SVBPBHIXSA-N    		 CC(=O)NC(Cc1ccc(c(c1)P(=O)(O)O)OCC(=O)O)
    C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4;
    CC(=O)N[C@@H](Cc1ccc(c(c1)P(=O)(O)O)OCC(
    =O)O)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c
    4ccccc4; CC(=O)N[CH](Cc1ccc(OCC(O)=O)c(c
    1)[P](O)(O)=O)C(=O)N[CH]2CCCCN(Cc3ccc(cc
    3)c4ccccc4)C2=O; CC(=O)N[C@@H](Cc1ccc(OC
    C(O)=O)c(c1)[P](O)(O)=O)C(=O)N[C@H]2CCCC
    N(Cc3ccc(cc3)c4ccccc4)C2=O; O=C(O)COc1cc
    c(cc1P(=O)(O)O)CC(NC(=O)C)C(=O)NC4C(=O)N
    (Cc3ccc(c2ccccc2)cc3)CCCC4    		 {4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENOXY}-ACETIC ACID;
    RU85493
    5175
    494
    CHEMBL1923490
    ZINC000073196585    		 3 C21 H15 Cl2 N3 O4 InChI=1S/C21H15Cl2N3O4/c2
    2-15-3-4-18(30-17-11-14(2
    -1-6-24)10-16(23)12-17)19
    (13-15)29-9-8-26-7-5-20(2
    7)25-21(26)28/h1-5,7,10-1
    3H,8-9H2,(H,25,27,28)/b2-
    1+;
    LXPGWIGXHHBGJC-OWOJBTEDSA-N    		 c1cc(c(cc1Cl)OCCN2C=CC(=O)NC2=O)Oc3cc(cc
    (c3)Cl)/C=C/C#N; c1cc(c(cc1Cl)OCCN2C=CC(
    =O)NC2=O)Oc3cc(cc(c3)Cl)C=CC#N; Clc1ccc(
    Oc2cc(Cl)cc(\C=C\C#N)c2)c(OCCN3C=CC(=O)N
    C3=O)c1; Clc1ccc(Oc2cc(Cl)cc(C=CC#N)c2)c
    (OCCN3C=CC(=O)NC3=O)c1; N#C\C=C\c3cc(Oc2
    ccc(Cl)cc2OCCN1C=CC(=O)NC1=O)cc(Cl)c3    		 (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
    5176
    495
    CHEMBL2381525
    ZINC000016525471    		 3 C8 H5 Cl N2 O InChI=1S/C8H5ClN2O/c9-7-5
    -3-1-2-4-6(5)8(12)11-10-7
    /h1-4H,(H,11,12);
    QCKGMJDOJRNSMS-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)NN=C2Cl; ClC1=NNC(=O)c2c
    cccc12; O=C2c1c(cccc1)C(Cl)=NN2    		 4-chlorophthalazin-1(2H)-one
    5177
    496
    CHEMBL1642150
    ZINC000066258674    		 1 C16 H17 F3 N4 O3 S InChI=1S/C16H17F3N4O3S/c1
    7-16(18,19)13-8(7-24)5-23
    (22-13)6-11(25)21-15-12(1
    4(20)26)9-3-1-2-4-10(9)27
    -15/h5,24H,1-4,6-7H2,(H2,
    20,26)(H,21,25);
    ZGRBZBGNPZBNLW-UHFFFAOYSA-N    		 FC(F)(F)c1nn(cc1CO)CC(=O)Nc2sc3c(c2C(=O)
    N)CCCC3; c1c(c(nn1CC(=O)Nc2c(c3c(s2)CCCC
    3)C(=O)N)C(F)(F)F)CO; NC(=O)c1c(NC(=O)Cn
    2cc(CO)c(n2)C(F)(F)F)sc3CCCCc13    		 2-({[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
    5178
    497
    DB02551
    ZINC000024770217    		 1 C23 H24 N4 O InChI=1S/C23H24N4O/c1-2-1
    4-12-26-13-19-7-8-20(11-2
    1(14)19)27-23(28)18-6-4-1
    5-9-17(22(24)25)5-3-16(15
    )10-18/h3-11,14,26H,2,12-
    13H2,1H3,(H3,24,25)(H,27,
    28)/t14-/m0/s1;
    LVNMYQLXKMSQTG-AWEZNQCLSA-N    		 CC[C@H]1CNCc2c1cc(cc2)NC(=O)c3ccc4cc(ccc
    4c3)C(=N)N; CC[CH]1CNCc2ccc(NC(=O)c3ccc4
    cc(ccc4c3)C(N)=N)cc12; O=C(c2cc1ccc(C(=[
    N@H])N)cc1cc2)Nc3ccc4c(c3)C(CNC4)CC; CC[
    C@H]1CNCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(N)
    =N)cc12; CCC1CNCc2c1cc(cc2)NC(=O)c3ccc4c
    c(ccc4c3)C(=N)N    		 6-[AMINO(IMINO)METHYL]-N-[(4R)-4-ETHYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL]-2-NAPHTHAMIDE;
    6-[N-(4-ETHYL-1,2,3,4-TETRAHYDRO-6-ISOQUINOLINYL)CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE
    5179
    498    		 1 C18 H8 N4 O2 Ru S InChI=1S/C13H7N4O2S.C5H.R
    u/c14-20(18,19)12-7-5-11(
    6-8-12)17-13(9-15-16-17)1
    0-3-1-2-4-10;1-2-4-5-3-1;
    /h5-9H,(H2,14,18,19);1H;;
    HKHVKGOHVABJOK-UHFFFAOYSA-N    		 [Ru]|1|2|3|4|5|6|7|8(|C9C|1=C|2C|3=C|49)
    |C%10=C|5C|6(C|7=C|8%10)c%11cnnn%11c%12c
    cc(cc%12)[S](N)(=O)=O; c1cc(ccc1n2c(cnn2
    )C34C5=C6[Ru]5378912(C6=C74)C3C8=C9C1=C2
    3)S(=O)(=O)N; O=S(=O)(c1ccc(cc1)n2nncc2C
    3%11C%13=C%12C5=C34)N    		 p-(5-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide
    5180
    499
    ZINC000263621102    		 3 C17 H12 N6 O InChI=1S/C17H12N6O/c18-17
    -23-22-16(24-17)13-8-21-1
    5-11(13)5-9(6-20-15)12-7-
    19-14-4-2-1-3-10(12)14/h1
    -8,19H,(H2,18,23)(H,20,21
    );
    UQPVGCWCXPFUTD-UHFFFAOYSA-N    		 n1nc(oc1c4cnc5ncc(c3c2ccccc2nc3)cc45)N;
    c1ccc2c(c1)c(c[nH]2)c3cc4c(c[nH]c4nc3)c5
    nnc(o5)N; Nc1oc(nn1)c2c[nH]c3ncc(cc23)c4
    c[nH]c5ccccc45    		 5-[5-(1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-amine
    5181
    49A
    CHEMBL141088
    ZINC000005884077    		 1 C11 H19 N3 O6 InChI=1S/C11H19N3O6/c1-4(
    15)14-8-5(13)2-7(11(18)19
    )20-10(8)9(17)6(16)3-12/h
    2,5-6,8-10,16-17H,3,12-13
    H2,1H3,(H,14,15)(H,18,19)
    /t5-,6+,8+,9+,10+/m0/s1;
    XDWUALXMEIYOQM-UFGQHTETSA-N    		 CC(=O)NC1C(C=C(OC1C(C(CN)O)O)C(=O)O)N; C
    C(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@
    @H](CN)O)O)C(=O)O)N; CC(=O)N[C@@H]1[C@@H
    ](N)C=C(O[C@H]1[C@H](O)[C@H](O)CN)C(O)=O
    ; CC(=O)N[CH]1[CH](N)C=C(O[CH]1[CH](O)[C
    H](O)CN)C(O)=O; O=C(O)C=1OC(C(O)C(O)CN)C
    (NC(=O)C)C(C=1)N    		 4,9-AMINO-2,4-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID
    5182
    49B
    ZINC000230458382    		 3 C16 H11 N5 O S InChI=1S/C16H11N5OS/c17-1
    4-12(15-20-21-16(23)22-15
    )6-11(8-19-14)10-5-9-3-1-
    2-4-13(9)18-7-10/h1-8H,(H
    2,17,19)(H,21,23);
    BIPBSLWNCVJIOQ-UHFFFAOYSA-N    		 Nc1ncc(cc1C2=NNC(=S)O2)c3cnc4ccccc4c3; S
    =C1OC(=NN1)c4c(ncc(c2cc3ccccc3nc2)c4)N;
    c1ccc2c(c1)cc(cn2)c3cc(c(nc3)N)C4=NNC(=S
    )O4    		 5-[2-amino-5-(quinolin-3-yl)pyridin-3-yl]-1,3,4-oxadiazole-2(3H)-thione
    5183
    49C
    ZINC000219048327    		 1 C19 H15 Cl O3 S InChI=1S/C19H15ClO3S/c20-
    14-7-3-4-8-16(14)24-17-15
    (21)11-19(23-18(17)22)10-
    9-12-5-1-2-6-13(12)19/h1-
    8,21H,9-11H2/t19-/m1/s1;
    RBPDUTMGGGWCRQ-LJQANCHMSA-N    		 c1ccc2c(c1)CCC23CC(=C(C(=O)O3)Sc4ccccc4C
    l)O; c1ccc2c(c1)CC[C@@]23CC(=C(C(=O)O3)S
    c4ccccc4Cl)O; OC1=C(Sc2ccccc2Cl)C(=O)O[C
    @]3(CCc4ccccc34)C1; OC1=C(Sc2ccccc2Cl)C(
    =O)O[C]3(CCc4ccccc34)C1; Clc4ccccc4SC1=C
    (O)CC3(OC1=O)c2ccccc2CC3    		 (1R)-5'-[(2-chlorophenyl)sulfanyl]-4'-hydroxy-2,3-dihydrospiro[indene-1,2'-pyran]-6'(3'H)-one
    5184
    49D
    CHEMBL5285855
    ZINC000263620419    		 3 C18 H20 Cl N5 O InChI=1S/C18H20ClN5O/c1-1
    1(12-6-8-13(19)9-7-12)21-
    18-22-16-15(17(25)23-18)1
    0-20-24(16)14-4-2-3-5-14/
    h6-11,14H,2-5H2,1H3,(H2,2
    1,22,23,25)/t11-/m0/s1;
    FIUCLBJMUGCQTF-NSHDSACASA-N    		 Clc1ccc(cc1)C(NC2=Nc3c(C(=O)N2)cnn3C4CCC
    C4)C; C[C@H](NC1=Nc2n(ncc2C(=O)N1)C3CCCC
    3)c4ccc(Cl)cc4; CC(c1ccc(cc1)Cl)NC2=Nc3c
    (cnn3C4CCCC4)C(=O)N2; C[CH](NC1=Nc2n(ncc
    2C(=O)N1)C3CCCC3)c4ccc(Cl)cc4; C[C@@H](c
    1ccc(cc1)Cl)NC2=Nc3c(cnn3C4CCCC4)C(=O)N2    		 6-{[(1S)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    5185
    49E
    CHEMBL4644938
    ZINC000263620418    		 3 C18 H20 Cl N5 O InChI=1S/C18H20ClN5O/c1-1
    1(12-6-8-13(19)9-7-12)21-
    18-22-16-15(17(25)23-18)1
    0-20-24(16)14-4-2-3-5-14/
    h6-11,14H,2-5H2,1H3,(H2,2
    1,22,23,25)/t11-/m1/s1;
    FIUCLBJMUGCQTF-LLVKDONJSA-N    		 Clc1ccc(cc1)C(NC2=Nc3c(C(=O)N2)cnn3C4CCC
    C4)C; C[C@@H](NC1=Nc2n(ncc2C(=O)N1)C3CCC
    C3)c4ccc(Cl)cc4; CC(c1ccc(cc1)Cl)NC2=Nc3
    c(cnn3C4CCCC4)C(=O)N2; C[CH](NC1=Nc2n(nc
    c2C(=O)N1)C3CCCC3)c4ccc(Cl)cc4    		 6-{[(1R)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    5186
    49F
    ZINC000057660768    		 2 C7 H15 N O InChI=1S/C7H15NO/c1-9-6-4
    -7-3-2-5-8-7/h7-8H,2-6H2,
    1H3/t7-/m0/s1;
    XSVHOPJZMMLWKO-ZETCQYMHSA-N    		 COCCC1CCCN1; COCC[C@@H]1CCCN1; COCC[CH]1
    CCCN1; O(C)CCC1NCCC1    		 (2S)-2-(2-methoxyethyl)pyrrolidine
    5187
    49G
    CHEMBL3402234
    ZINC000002536461    		 1 C13 H17 N3 InChI=1S/C13H17N3/c1-16-1
    0-8-13(15-16)11-14-9-7-12
    -5-3-2-4-6-12/h2-6,8,10,1
    4H,7,9,11H2,1H3;
    KFUQJDBRNAORPV-UHFFFAOYSA-N    		 Cn1ccc(CNCCc2ccccc2)n1; Cn1ccc(n1)CNCCc2
    ccccc2; n1c(ccn1C)CNCCc2ccccc2    		 N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-phenylethanamine
    5188
    49H
    ZINC000114813735    		 1 C30 H30 Cl2 N4 O4 InChI=1S/C30H30Cl2N4O4/c1
    -18(2)40-25-16-23(39-3)11
    -12-24(25)29-34-27(20-5-4
    -6-22(32)15-20)28(19-7-9-
    21(31)10-8-19)36(29)30(38
    )35-14-13-33-26(37)17-35/
    h4-12,15-16,18,27-28H,13-
    14,17H2,1-3H3,(H,33,37)/t
    27-,28+/m0/s1;
    WCJXJRYBDXHZRN-WUFINQPMSA-N    		 CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)
    C3)c4ccc(cc4)Cl)c5cccc(c5)Cl)OC; COc1ccc
    (c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC
    (=O)C3)c4ccc(Cl)cc4)c5cccc(Cl)c5; COc1cc
    c(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3C
    CNC(=O)C3)c4ccc(Cl)cc4)c5cccc(Cl)c5; N4=
    C(c1ccc(cc1OC(C)C)OC)N(C(N2CCNC(=O)C2)=O
    )C(c3ccc(cc3)Cl)C4c5cc(ccc5)Cl; CC(C)Oc1
    cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)
    C3)c4ccc(cc4)Cl)c5cccc(c5)Cl)OC    		 4-({(4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one
    5189
    49I    		 4 C22 H19 N O3 S InChI=1S/C22H19NO3S/c24-2
    0(15-7-2-1-3-8-15)23-21-1
    9(22(25)26)18(13-27-21)17
    -11-10-14-6-4-5-9-16(14)1
    2-17/h1-9,13,17H,10-12H2,
    (H,23,24)(H,25,26)/t17-/m
    1/s1;
    ITAWNUSVGMPVHR-QGZVFWFLSA-N    		 OC(=O)c1c(NC(=O)c2ccccc2)scc1[C@@H]3CCc4
    ccccc4C3; OC(=O)c1c(NC(=O)c2ccccc2)scc1[
    CH]3CCc4ccccc4C3; c1ccc(cc1)C(=O)Nc2c(c(
    cs2)[C@@H]3CCc4ccccc4C3)C(=O)O; c1ccc(cc
    1)C(=O)Nc2c(c(cs2)C3CCc4ccccc4C3)C(=O)O    		 2-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid
    5190
    49J
    CHEMBL3425867
    ZINC000223272034    		 2 C17 H18 N4 O2 S InChI=1S/C17H18N4O2S/c1-2
    2-15-9-11(2-3-13(15)18)12
    -8-14-16(19-10-12)17(24-2
    0-14)21-4-6-23-7-5-21/h2-
    3,8-10H,4-7,18H2,1H3;
    AAUCXXCMBFZYRT-UHFFFAOYSA-N    		 COc1cc(ccc1N)c2cc3c(c(sn3)N4CCOCC4)nc2;
    n1cc(cc2nsc(c12)N3CCOCC3)c4ccc(N)c(OC)c4
    ; COc1cc(ccc1N)c2cnc3c(snc3c2)N4CCOCC4    		 2-methoxy-4-[3-(morpholin-4-yl)[1,2]thiazolo[4,3-b]pyridin-6-yl]aniline
    5191
    49K
    CHEMBL3589912    		 2 C13 H17 F N4 InChI=1S/C13H17FN4/c1-18(
    7-6-15)9-11-8-16-17-13(11
    )10-2-4-12(14)5-3-10/h2-5
    ,8H,6-7,9,15H2,1H3,(H,16,
    17);
    WJJPSVIYQWOSFK-UHFFFAOYSA-N    		 CN(CCN)Cc1cn[nH]c1c2ccc(F)cc2; CN(CCN)Cc
    1cn[nH]c1c2ccc(cc2)F; Fc2ccc(c1c(cnn1)CN
    (C)CCN)cc2    		 N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylethane-1,2-diamine
    5192
    49L
    CHEMBL3589039    		 2 C25 H38 N4 O3 InChI=1S/C25H38N4O3/c1-26
    -10-11-29(2)18-21-17-27-2
    8-25(21)20-3-5-22(6-4-20)
    32-24-15-23(16-24)31-14-9
    -19-7-12-30-13-8-19/h3-6,
    17,19,23-24,26H,7-16,18H2
    ,1-2H3,(H,27,28)/t23-,24-;
    QMDKVNSQXPVCRD-RQNOJGIXSA-N    		 CNCCN(C)Cc1c[nH]nc1c2ccc(O[CH]3C[CH](C3)
    OCCC4CCOCC4)cc2; CNCCN(C)Cc1c[nH]nc1c2cc
    c(O[C@H]3C[C@@H](C3)OCCC4CCOCC4)cc2; O(C
    CC1CCOCC1)C4CC(Oc3ccc(c2nncc2CN(CCNC)C)c
    c3)C4; CNCCN(C)Cc1c[nH]nc1c2ccc(cc2)OC3C
    C(C3)OCCC4CCOCC4    		 N,N'-dimethyl-N-({3-[4-({trans-3-[2-(tetrahydro-2H-pyran-4-yl)ethoxy]cyclobutyl}oxy)phenyl]-1H-pyrazol-4-yl}methyl)ethane-1,2-diamine
    5193
    49M
    ZINC000096095541    		 4 C54 H105 N O8 InChI=1S/C54H105NO8/c1-3-
    5-7-9-11-13-15-17-18-19-2
    0-21-22-23-24-25-26-27-28
    -29-30-32-34-36-38-40-42-
    50(58)55-46(43-44-48-52(6
    0)54(62)53(61)49(45-56)63
    -48)51(59)47(57)41-39-37-
    35-33-31-16-14-12-10-8-6-
    4-2/h43-44,46-49,51-54,56
    -57,59-62H,3-42,45H2,1-2H
    3,(H,55,58)/b44-43+/t46-,
    47+,48+,49+,51-,52-,53-,5
    4+/m0/s1;
    CSICITALHNIXPU-MSSILZRDSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H]
    (/C=C/[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1
    )CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O
    )O; O=C(NC(/C=C/C1OC(CO)C(O)C(O)C1O)C(O)
    C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC
    CCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=
    O)N[CH](C=C[CH]1O[CH](CO)[CH](O)[CH](O)[
    CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC; CCCC
    CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](/C=
    C/[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1
    O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC; CCCCCC
    CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C=CC1C(C(C
    (C(O1)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O    		 (1R)-1,5-anhydro-1-[(1E,3S,4S,5R)-4,5-dihydroxy-3-(nonacosanoylamino)nonadec-1-en-1-yl]-D-galactitol;
    GCK127
    5194
    49N
    CHEMBL45663
    ZINC000002159227    		 1 C10 H12 F3 N3 InChI=1S/C10H12F3N3/c11-1
    0(12,13)8-2-1-3-15-9(8)16
    -6-4-14-5-7-16/h1-3,14H,4
    -7H2;
    FRFKCMNQNNNZNO-UHFFFAOYSA-N    		 c1cc(c(nc1)N2CCNCC2)C(F)(F)F; FC(F)(F)c1
    c(nccc1)N2CCNCC2; FC(F)(F)c1cccnc1N2CCNC
    C2    		 1-[3-(trifluoromethyl)pyridin-2-yl]piperazine
    5195
    49O
    CHEMBL48137
    ZINC000000148271    		 1 C10 H12 N4 InChI=1S/C10H12N4/c11-8-9
    -2-1-3-13-10(9)14-6-4-12-
    5-7-14/h1-3,12H,4-7H2;
    QSMNQUURWIAXAA-UHFFFAOYSA-N    		 c1cc(c(nc1)N2CCNCC2)C#N; N#Cc1c(nccc1)N2
    CCNCC2; N#Cc1cccnc1N2CCNCC2    		 2-(piperazin-1-yl)pyridine-3-carbonitrile
    5196
    49P
    CHEMBL3402236
    ZINC000000168857    		 1 C10 H7 F3 N2 O InChI=1S/C10H7F3N2O/c11-1
    0(12,13)7-2-1-3-8(4-7)15-
    6-9(16)5-14-15/h1-6,16H;
    SGZRMGCFXYGLQZ-UHFFFAOYSA-N    		 c1cc(cc(c1)n2cc(cn2)O)C(F)(F)F; FC(F)(F)
    c1cccc(c1)n2ncc(O)c2; Oc1cnn(c1)c2cccc(c
    2)C(F)(F)F    		 1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-ol
    5197
    49Q
    CHEMBL3402237
    ZINC000002511828    		 1 C16 H18 O2 InChI=1S/C16H18O2/c17-12-
    4-7-14-8-10-16(11-9-14)18
    -13-15-5-2-1-3-6-15/h1-3,
    5-6,8-11,17H,4,7,12-13H2;
    FZALPKMIIYFLAP-UHFFFAOYSA-N    		 O(c1ccc(cc1)CCCO)Cc2ccccc2; OCCCc1ccc(OC
    c2ccccc2)cc1; c1ccc(cc1)COc2ccc(cc2)CCCO    		 3-[4-(benzyloxy)phenyl]propan-1-ol
    5198
    49R
    ZINC000004202329    		 1 C14 H20 N2 O2 InChI=1S/C14H20N2O2/c1-14
    (2,3)18-13(17)16-11-8-10-
    6-4-5-7-12(10)15-9-11/h4-
    7,11,15H,8-9H2,1-3H3,(H,1
    6,17)/t11-/m1/s1;
    GAURNOYXRZQBNV-LLVKDONJSA-N    		 CC(C)(C)OC(=O)NC1Cc2ccccc2NC1; CC(C)(C)O
    C(=O)N[C@@H]1Cc2ccccc2NC1; CC(C)(C)OC(=O
    )N[CH]1CNc2ccccc2C1; CC(C)(C)OC(=O)N[C@H
    ]1CNc2ccccc2C1; O=C(OC(C)(C)C)NC2Cc1c(cc
    cc1)NC2    		 tert-butyl (3R)-1,2,3,4-tetrahydroquinolin-3-ylcarbamate
    5199
    49S    		 1 C8 H13 N O7 InChI=1S/C8H13NO7/c1-2(10
    )9-3-4(11)5(12)6(7(13)14)
    16-8(3)15/h3-6,8,11-12,15
    H,1H3,(H,9,10)(H,13,14)/t
    3-,4+,5-,6-,8+/m0/s1;
    KSOXQRPSZKLEOR-YMPULBMMSA-N    		 CC(=O)NC1C(C(C(OC1O)C(=O)O)O)O; CC(=O)N[
    CH]1[CH](O)O[CH]([CH](O)[CH]1O)C(O)=O; O
    =C(O)C1OC(O)C(NC(=O)C)C(O)C1O; CC(=O)N[C
    @H]1[C@H]([C@@H]([C@H](O[C@H]1O)C(=O)O)O
    )O; CC(=O)N[C@@H]1[C@H](O)O[C@@H]([C@@H]
    (O)[C@@H]1O)C(O)=O    		 2-acetamido-2-deoxy-beta-D-mannopyranuronic acid;
    2-(acetylamino)-2-deoxy-beta-D-mannopyranuronic acid;
    2-acetamido-2-deoxy-beta-D-mannuronic acid;
    2-acetamido-2-deoxy-D-mannuronic acid;
    2-acetamido-2-deoxy-mannuronic acid
    5200
    49T    		 1 C8 H15 N O5 InChI=1S/C8H15NO5/c1-3-6(
    11)7(12)5(8(13)14-3)9-4(2
    )10/h3,5-8,11-13H,1-2H3,(
    H,9,10)/t3-,5-,6+,7-,8+/m
    1/s1;
    XOCCAGJZGBCJME-VDUCJHRSSA-N    		 C[CH]1O[CH](O)[CH](NC(C)=O)[CH](O)[CH]1O
    ; C[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O
    )[C@H]1O; O=C(NC1C(O)C(O)C(OC1O)C)C; C[C
    @@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)NC(=
    O)C)O)O; CC1C(C(C(C(O1)O)NC(=O)C)O)O    		 2-acetamido-2-deoxy-alpha-D-fucopyranose;
    2-acetamido-2,6-deoxy-alpha-D-galactopyranose;
    6-deoxy-N-acetyl-alpha-D-galactosamine;
    N-acetyl-alpha-D-fucopyranosamine;
    2-acetamido-2-deoxy-alpha-D-fucose;
    2-acetamido-2-deoxy-D-fucose;
    2-acetamido-2-deoxy-fucose;
    2-(acetylamino)-2,6-dideoxy-alpha-D-galactopyranose
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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